REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ojo_1_A DATA FIRST_RESID 170 DATA SEQUENCE VKDTYTDRLD DWNGIIAGNQ YYDSKNDQMA KLNQELEGKV ADSLSSISSQ DATA SEQUENCE ADRIYLWEKF SNYKTSANLT ATYRKLEEMA KQVTNPSSRY YQDETVVRTV DATA SEQUENCE RDSMEWMHKH VYNSEKSIVG NWWDYEIGTP RAINNTLSLM KEYFSDEEIK DATA SEQUENCE KYTDVIEKFV PDPEHFRKTT DNPFKALGGN LVDMGRVKVI AGLLRKDDQE DATA SEQUENCE ISSTIRSIEQ VFKLVDQGEG FYQDGSYIDH TNVAYTGAFG NVLIDGLSQL DATA SEQUENCE LPVIQKTKNP IDKDKMQTMY HWIDKSFAPL LVNGELMDMS RGRSISRANS DATA SEQUENCE EGHVAAVEVL RGIHRIADMS EGETKQRLQS LVKTIVQSDS YYDVFKNLKT DATA SEQUENCE YKDISLMQSL LSDAGVASVP RTSYLSAFNK MDKTAMYNAE KGFGFGLSLF DATA SEQUENCE SSRTLNYEHM NKENKRGWYT SDGMFYLYNG DLSHYSDGYW PTVNPYKMPG DATA SEQUENCE TTETDAKRAD SDTGKVLPSA FVGTSKLDDA NATATMDFTN WNQTLTAHKS DATA SEQUENCE WFMLKDKIAF LGSNIQNTST DTAATTIDQR KLESSNPYKV YVNDKEASLT DATA SEQUENCE EQEKDYPETQ SVFLESSDSK KNIGYFFFKK SSISMSKALQ KGAWKDINEG DATA SEQUENCE QSDKEVENEF LTISQAHKQN RDSYGYMLIP NVDRATFNQM IKELESSLIE DATA SEQUENCE NNETLQSVYD AKQGVWGIVK YDDSVSTISN QFQVLKRGVY TIRKEGDEYK DATA SEQUENCE IAYYNPETQE SAPDQEVFKK LE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 170 V HA 0.000 nan 4.120 nan 0.000 0.244 170 V C 0.000 176.131 176.094 0.061 0.000 1.182 170 V CA 0.000 62.328 62.300 0.046 0.000 1.235 170 V CB 0.000 31.854 31.823 0.052 0.000 1.184 171 K N 3.893 124.320 120.400 0.046 0.000 2.382 171 K HA 0.370 4.689 4.320 -0.002 0.000 0.286 171 K C -0.193 176.437 176.600 0.050 0.000 1.062 171 K CA 0.512 56.827 56.287 0.047 0.000 1.000 171 K CB 0.450 32.967 32.500 0.029 0.000 0.954 171 K HN 0.878 nan 8.250 nan 0.000 0.470 172 D N 1.158 121.598 120.400 0.066 0.000 3.009 172 D HA 0.028 4.667 4.640 -0.002 0.000 0.318 172 D C 0.847 177.141 176.300 -0.011 0.000 1.273 172 D CA -0.406 53.617 54.000 0.039 0.000 1.001 172 D CB -0.002 40.855 40.800 0.095 0.000 1.411 172 D HN 0.341 nan 8.370 nan 0.000 0.577 173 T N -2.850 111.625 114.554 -0.131 0.000 2.881 173 T HA -0.161 4.188 4.350 -0.002 0.000 0.270 173 T C 1.568 176.154 174.700 -0.190 0.000 1.068 173 T CA 1.146 63.125 62.100 -0.203 0.000 1.131 173 T CB -0.784 67.888 68.868 -0.327 0.000 0.871 173 T HN 0.373 nan 8.240 nan 0.000 0.479 174 Y N 2.796 123.103 120.300 0.011 0.000 2.163 174 Y HA -0.057 4.493 4.550 -0.001 0.000 0.288 174 Y C 3.298 179.211 175.900 0.022 0.000 1.136 174 Y CA 1.385 59.491 58.100 0.009 0.000 1.147 174 Y CB -1.338 37.123 38.460 0.002 0.000 0.987 174 Y HN 0.446 nan 8.280 nan 0.000 0.509 175 T N -2.599 112.064 114.554 0.183 0.000 2.833 175 T HA -0.161 4.188 4.350 -0.002 0.000 0.269 175 T C 1.405 176.163 174.700 0.096 0.000 1.054 175 T CA 1.547 63.723 62.100 0.126 0.000 1.135 175 T CB -0.405 68.524 68.868 0.101 0.000 0.869 175 T HN 0.162 nan 8.240 nan 0.000 0.466 176 D N 1.136 121.575 120.400 0.065 0.000 2.117 176 D HA -0.036 4.604 4.640 -0.002 0.000 0.197 176 D C 2.512 178.856 176.300 0.073 0.000 0.987 176 D CA 0.825 54.855 54.000 0.050 0.000 0.829 176 D CB -0.177 40.632 40.800 0.015 0.000 0.961 176 D HN 0.266 nan 8.370 nan 0.000 0.460 177 R N 0.273 120.816 120.500 0.072 0.000 2.092 177 R HA 0.014 4.353 4.340 -0.002 0.000 0.231 177 R C 2.528 178.919 176.300 0.152 0.000 1.119 177 R CA 0.300 56.456 56.100 0.093 0.000 0.970 177 R CB -0.828 29.510 30.300 0.063 0.000 0.864 177 R HN 0.315 nan 8.270 nan 0.000 0.440 178 L N 0.719 122.033 121.223 0.152 0.000 2.141 178 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 178 L C 1.818 178.826 176.870 0.230 0.000 1.094 178 L CA 1.021 55.986 54.840 0.209 0.000 0.763 178 L CB -0.389 41.770 42.059 0.166 0.000 0.908 178 L HN 0.054 nan 8.230 nan 0.000 0.437 179 D N 0.117 120.613 120.400 0.160 0.000 2.117 179 D HA -0.169 4.470 4.640 -0.002 0.000 0.198 179 D C 1.738 178.124 176.300 0.144 0.000 0.982 179 D CA 1.170 55.247 54.000 0.128 0.000 0.828 179 D CB -0.100 40.751 40.800 0.085 0.000 0.967 179 D HN 0.282 nan 8.370 nan 0.000 0.464 180 D N -0.112 120.386 120.400 0.164 0.000 2.117 180 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 180 D C 1.884 178.332 176.300 0.247 0.000 0.987 180 D CA 0.438 54.545 54.000 0.180 0.000 0.829 180 D CB -0.439 40.462 40.800 0.170 0.000 0.961 180 D HN 0.426 nan 8.370 nan 0.000 0.460 181 W N 1.733 123.073 121.300 0.067 0.000 2.358 181 W HA -0.182 4.477 4.660 -0.002 0.000 0.303 181 W C 1.478 178.039 176.519 0.070 0.000 1.208 181 W CA 0.704 58.087 57.345 0.064 0.000 1.274 181 W CB -0.013 29.481 29.460 0.056 0.000 1.138 181 W HN -0.064 nan 8.180 nan 0.000 0.515 182 N N 0.481 119.255 118.700 0.124 0.000 2.166 182 N HA -0.129 4.610 4.740 -0.002 0.000 0.186 182 N C 1.887 177.388 175.510 -0.015 0.000 1.019 182 N CA 1.896 54.949 53.050 0.005 0.000 0.856 182 N CB -1.288 37.251 38.487 0.087 0.000 0.993 182 N HN 0.266 nan 8.380 nan 0.000 0.426 183 G N 0.424 109.256 108.800 0.053 0.000 2.471 183 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.219 183 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.219 183 G C 1.591 176.580 174.900 0.149 0.000 1.125 183 G CA 0.210 45.389 45.100 0.133 0.000 0.775 183 G HN 0.271 nan 8.290 nan 0.000 0.548 184 I N 0.789 121.346 120.570 -0.022 0.000 2.494 184 I HA 0.065 4.235 4.170 -0.002 0.000 0.250 184 I C 2.500 178.443 176.117 -0.290 0.000 1.112 184 I CA 0.591 61.811 61.300 -0.132 0.000 1.438 184 I CB -0.034 37.870 38.000 -0.161 0.000 1.111 184 I HN 0.247 nan 8.210 nan 0.000 0.431 185 I N -1.818 118.455 120.570 -0.494 0.000 3.251 185 I HA 0.182 4.351 4.170 -0.002 0.000 0.277 185 I C 1.869 177.824 176.117 -0.270 0.000 1.268 185 I CA 0.988 61.997 61.300 -0.485 0.000 1.449 185 I CB -0.068 37.502 38.000 -0.716 0.000 1.083 185 I HN 0.060 nan 8.210 nan 0.000 0.464 186 A N 1.015 123.731 122.820 -0.174 0.000 1.773 186 A HA 0.554 4.873 4.320 -0.002 0.000 0.210 186 A C 1.762 179.338 177.584 -0.013 0.000 1.775 186 A CA 0.632 52.597 52.037 -0.119 0.000 1.157 186 A CB -0.263 18.711 19.000 -0.043 0.000 1.119 186 A HN 0.712 nan 8.150 nan 0.000 0.501 187 G N 0.785 109.668 108.800 0.138 0.000 2.182 187 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.248 187 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.248 187 G C 0.435 175.620 174.900 0.476 0.000 1.042 187 G CA 0.613 45.944 45.100 0.385 0.000 0.775 187 G HN 0.363 nan 8.290 nan 0.000 0.501 188 N N 0.406 119.291 118.700 0.309 0.000 2.272 188 N HA -0.133 4.606 4.740 -0.002 0.000 0.185 188 N C 2.451 177.998 175.510 0.061 0.000 1.014 188 N CA 1.699 54.890 53.050 0.234 0.000 0.870 188 N CB -0.241 38.325 38.487 0.131 0.000 0.975 188 N HN 0.955 nan 8.380 nan 0.000 0.433 189 Q N -0.548 119.193 119.800 -0.099 0.000 2.364 189 Q HA -0.127 4.212 4.340 -0.002 0.000 0.209 189 Q C 0.610 176.428 176.000 -0.303 0.000 0.977 189 Q CA 1.224 56.865 55.803 -0.270 0.000 0.885 189 Q CB -0.289 28.177 28.738 -0.454 0.000 0.941 189 Q HN 0.433 nan 8.270 nan 0.000 0.464 190 Y N -1.142 119.210 120.300 0.085 0.000 2.462 190 Y HA 0.182 4.731 4.550 -0.002 0.000 0.261 190 Y C 0.246 176.127 175.900 -0.032 0.000 1.146 190 Y CA -1.172 56.956 58.100 0.047 0.000 1.283 190 Y CB -0.126 38.390 38.460 0.094 0.000 1.090 190 Y HN 0.110 nan 8.280 nan 0.000 0.526 191 Y N 2.524 122.747 120.300 -0.128 0.000 2.702 191 Y HA 0.179 4.728 4.550 -0.002 0.000 0.336 191 Y C -0.163 175.595 175.900 -0.237 0.000 1.235 191 Y CA -0.122 57.725 58.100 -0.422 0.000 1.492 191 Y CB 0.411 38.485 38.460 -0.642 0.000 1.308 191 Y HN 0.102 nan 8.280 nan 0.000 0.589 192 D N 2.868 122.598 120.400 -1.118 0.000 2.616 192 D HA 0.131 4.770 4.640 -0.002 0.000 0.238 192 D C 0.318 176.057 176.300 -0.934 0.000 1.354 192 D CA 0.052 53.622 54.000 -0.717 0.000 0.970 192 D CB 1.061 41.637 40.800 -0.373 0.000 1.369 192 D HN 0.510 nan 8.370 nan 0.000 0.585 193 S N 3.394 118.715 115.700 -0.632 0.000 2.419 193 S HA -0.191 4.278 4.470 -0.002 0.000 0.235 193 S C 1.335 175.799 174.600 -0.226 0.000 1.019 193 S CA 0.766 58.774 58.200 -0.320 0.000 0.982 193 S CB -0.167 63.005 63.200 -0.046 0.000 0.789 193 S HN 0.515 nan 8.310 nan 0.000 0.490 194 K N 1.363 121.632 120.400 -0.218 0.000 2.459 194 K HA 0.150 4.469 4.320 -0.002 0.000 0.193 194 K C 0.448 176.948 176.600 -0.166 0.000 1.030 194 K CA 0.044 56.240 56.287 -0.152 0.000 1.026 194 K CB -0.144 32.284 32.500 -0.120 0.000 0.809 194 K HN 0.306 nan 8.250 nan 0.000 0.504 195 N N 1.950 120.508 118.700 -0.236 0.000 2.437 195 N HA -0.048 4.691 4.740 -0.002 0.000 0.243 195 N C 0.015 175.413 175.510 -0.187 0.000 1.041 195 N CA 0.238 53.160 53.050 -0.213 0.000 0.940 195 N CB 1.332 39.667 38.487 -0.252 0.000 1.133 195 N HN -0.010 nan 8.380 nan 0.000 0.506 196 D N 2.397 122.705 120.400 -0.154 0.000 2.116 196 D HA -0.197 4.442 4.640 -0.002 0.000 0.193 196 D C 1.345 177.564 176.300 -0.135 0.000 0.998 196 D CA 1.653 55.575 54.000 -0.130 0.000 0.836 196 D CB 0.494 41.216 40.800 -0.131 0.000 0.951 196 D HN 0.509 nan 8.370 nan 0.000 0.449 197 Q N -0.580 119.092 119.800 -0.213 0.000 2.079 197 Q HA -0.088 4.251 4.340 -0.002 0.000 0.200 197 Q C 2.427 178.406 176.000 -0.036 0.000 0.974 197 Q CA 0.947 56.611 55.803 -0.232 0.000 0.840 197 Q CB -0.359 28.043 28.738 -0.559 0.000 0.898 197 Q HN 0.507 nan 8.270 nan 0.000 0.430 198 M N -0.221 119.374 119.600 -0.008 0.000 2.132 198 M HA -0.098 4.381 4.480 -0.002 0.000 0.263 198 M C 2.250 178.726 176.300 0.292 0.000 1.065 198 M CA 1.424 56.834 55.300 0.183 0.000 1.122 198 M CB -0.416 32.143 32.600 -0.069 0.000 1.365 198 M HN 0.140 nan 8.290 nan 0.000 0.411 199 A N 0.398 123.281 122.820 0.105 0.000 1.978 199 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 199 A C 2.147 179.827 177.584 0.160 0.000 1.170 199 A CA 1.916 54.063 52.037 0.184 0.000 0.636 199 A CB -0.641 18.388 19.000 0.049 0.000 0.810 199 A HN 0.449 nan 8.150 nan 0.000 0.448 200 K N -0.895 119.564 120.400 0.099 0.000 2.057 200 K HA -0.113 4.206 4.320 -0.002 0.000 0.206 200 K C 1.894 178.558 176.600 0.107 0.000 1.050 200 K CA 1.445 57.775 56.287 0.071 0.000 0.935 200 K CB -0.246 32.267 32.500 0.023 0.000 0.715 200 K HN 0.372 nan 8.250 nan 0.000 0.439 201 L N 1.891 123.215 121.223 0.168 0.000 2.056 201 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 201 L C 1.911 178.889 176.870 0.180 0.000 1.078 201 L CA 1.735 56.669 54.840 0.158 0.000 0.749 201 L CB -0.855 41.307 42.059 0.172 0.000 0.901 201 L HN 0.298 nan 8.230 nan 0.000 0.433 202 N N -1.143 117.733 118.700 0.293 0.000 2.069 202 N HA -0.245 4.494 4.740 -0.002 0.000 0.191 202 N C 1.712 177.279 175.510 0.094 0.000 1.031 202 N CA 1.340 54.497 53.050 0.178 0.000 0.852 202 N CB 0.007 38.528 38.487 0.056 0.000 1.018 202 N HN 0.463 nan 8.380 nan 0.000 0.423 203 Q N 0.937 120.793 119.800 0.094 0.000 2.170 203 Q HA -0.169 4.170 4.340 -0.002 0.000 0.203 203 Q C 1.766 177.800 176.000 0.057 0.000 0.976 203 Q CA 1.082 56.923 55.803 0.063 0.000 0.858 203 Q CB -0.313 28.457 28.738 0.053 0.000 0.907 203 Q HN 0.618 nan 8.270 nan 0.000 0.433 204 E N 0.290 120.524 120.200 0.056 0.000 2.047 204 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 204 E C 2.056 178.676 176.600 0.034 0.000 0.987 204 E CA 0.592 57.014 56.400 0.037 0.000 0.799 204 E CB -0.016 29.700 29.700 0.027 0.000 0.752 204 E HN 0.278 nan 8.360 nan 0.000 0.449 205 L N 0.934 122.182 121.223 0.041 0.000 2.093 205 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 205 L C 2.603 179.520 176.870 0.078 0.000 1.085 205 L CA 0.831 55.692 54.840 0.036 0.000 0.755 205 L CB -0.325 41.755 42.059 0.034 0.000 0.904 205 L HN 0.148 nan 8.230 nan 0.000 0.435 206 E N 0.250 120.518 120.200 0.113 0.000 2.051 206 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 206 E C 2.191 178.908 176.600 0.195 0.000 0.991 206 E CA 1.476 57.998 56.400 0.204 0.000 0.799 206 E CB -0.441 29.327 29.700 0.114 0.000 0.748 206 E HN 0.519 nan 8.360 nan 0.000 0.449 207 G N 1.688 110.550 108.800 0.103 0.000 2.418 207 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.217 207 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.217 207 G C 1.624 176.552 174.900 0.047 0.000 1.158 207 G CA 0.859 46.004 45.100 0.074 0.000 0.771 207 G HN 0.217 nan 8.290 nan 0.000 0.545 208 K N -0.086 120.325 120.400 0.019 0.000 2.057 208 K HA -0.019 4.300 4.320 -0.002 0.000 0.207 208 K C 2.575 179.144 176.600 -0.052 0.000 1.049 208 K CA 1.128 57.398 56.287 -0.029 0.000 0.931 208 K CB -0.317 32.153 32.500 -0.050 0.000 0.714 208 K HN 0.212 nan 8.250 nan 0.000 0.440 209 V N 1.386 121.270 119.914 -0.051 0.000 2.358 209 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 209 V C 2.361 178.367 176.094 -0.147 0.000 1.047 209 V CA 1.978 64.180 62.300 -0.163 0.000 1.035 209 V CB -0.670 30.957 31.823 -0.327 0.000 0.658 209 V HN 0.357 nan 8.190 nan 0.000 0.452 210 A N 0.022 122.850 122.820 0.012 0.000 1.908 210 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 210 A C 2.006 179.629 177.584 0.065 0.000 1.181 210 A CA 2.129 54.234 52.037 0.114 0.000 0.627 210 A CB -0.644 18.478 19.000 0.204 0.000 0.818 210 A HN 0.544 nan 8.150 nan 0.000 0.445 211 D N -0.164 120.261 120.400 0.043 0.000 2.117 211 D HA -0.073 4.566 4.640 -0.002 0.000 0.197 211 D C 2.297 178.640 176.300 0.072 0.000 0.987 211 D CA 1.574 55.599 54.000 0.041 0.000 0.829 211 D CB -0.373 40.431 40.800 0.008 0.000 0.961 211 D HN 0.390 nan 8.370 nan 0.000 0.460 212 S N 0.407 116.129 115.700 0.037 0.000 2.368 212 S HA -0.039 4.430 4.470 -0.002 0.000 0.224 212 S C 2.209 177.044 174.600 0.391 0.000 1.029 212 S CA 0.446 58.738 58.200 0.154 0.000 0.988 212 S CB -0.154 63.011 63.200 -0.058 0.000 0.838 212 S HN 0.241 nan 8.310 nan 0.000 0.462 213 L N 1.681 123.000 121.223 0.160 0.000 2.141 213 L HA -0.070 4.269 4.340 -0.002 0.000 0.209 213 L C 2.533 179.462 176.870 0.098 0.000 1.094 213 L CA 1.353 56.255 54.840 0.103 0.000 0.763 213 L CB -0.582 41.472 42.059 -0.008 0.000 0.908 213 L HN 0.426 nan 8.230 nan 0.000 0.437 214 S N -1.914 113.850 115.700 0.108 0.000 2.528 214 S HA -0.035 4.434 4.470 -0.002 0.000 0.219 214 S C 1.727 176.382 174.600 0.092 0.000 0.985 214 S CA 0.488 58.737 58.200 0.081 0.000 0.914 214 S CB 0.032 63.275 63.200 0.071 0.000 0.776 214 S HN 0.453 nan 8.310 nan 0.000 0.526 215 S N 0.156 115.958 115.700 0.170 0.000 2.526 215 S HA 0.391 4.860 4.470 -0.002 0.000 0.220 215 S C 0.430 175.110 174.600 0.133 0.000 1.017 215 S CA -0.617 57.695 58.200 0.187 0.000 0.930 215 S CB -0.554 62.802 63.200 0.260 0.000 0.856 215 S HN 0.555 nan 8.310 nan 0.000 0.497 216 I N 2.926 123.517 120.570 0.036 0.000 2.754 216 I HA 0.134 4.303 4.170 -0.002 0.000 0.285 216 I C -0.350 175.560 176.117 -0.344 0.000 1.166 216 I CA -0.052 60.942 61.300 -0.510 0.000 1.417 216 I CB 1.052 38.725 38.000 -0.545 0.000 1.382 216 I HN 0.137 nan 8.210 nan 0.000 0.588 217 S N 4.851 120.288 115.700 -0.438 0.000 2.505 217 S HA 0.142 4.611 4.470 -0.002 0.000 0.276 217 S C 0.492 174.901 174.600 -0.318 0.000 1.274 217 S CA -0.535 57.475 58.200 -0.317 0.000 1.053 217 S CB 0.941 63.914 63.200 -0.378 0.000 0.919 217 S HN 0.693 nan 8.310 nan 0.000 0.490 218 S N 2.098 117.668 115.700 -0.216 0.000 2.663 218 S HA 0.097 4.566 4.470 -0.002 0.000 0.243 218 S C 0.101 174.615 174.600 -0.145 0.000 1.009 218 S CA -0.642 57.453 58.200 -0.174 0.000 0.988 218 S CB 0.118 63.247 63.200 -0.119 0.000 0.896 218 S HN 0.806 nan 8.310 nan 0.000 0.502 219 Q N 1.358 121.057 119.800 -0.169 0.000 2.235 219 Q HA 0.779 5.118 4.340 -0.002 0.000 0.250 219 Q C -0.228 175.694 176.000 -0.130 0.000 0.909 219 Q CA -0.788 54.934 55.803 -0.135 0.000 0.910 219 Q CB 0.837 29.488 28.738 -0.145 0.000 1.223 219 Q HN 0.178 nan 8.270 nan 0.000 0.432 220 A N 2.101 124.873 122.820 -0.080 0.000 2.445 220 A HA 0.196 4.515 4.320 -0.002 0.000 0.242 220 A C -0.111 177.446 177.584 -0.044 0.000 1.075 220 A CA 0.078 52.088 52.037 -0.045 0.000 0.777 220 A CB -0.196 18.792 19.000 -0.020 0.000 1.013 220 A HN 0.953 nan 8.150 nan 0.000 0.493 221 D N -0.956 119.444 120.400 0.001 0.000 2.837 221 D HA -0.156 4.483 4.640 -0.002 0.000 0.230 221 D C 0.243 176.524 176.300 -0.032 0.000 1.152 221 D CA 1.625 55.632 54.000 0.011 0.000 0.736 221 D CB -1.082 39.713 40.800 -0.008 0.000 1.084 221 D HN 0.865 nan 8.370 nan 0.000 0.429 222 R N 0.358 120.805 120.500 -0.090 0.000 2.590 222 R HA 0.272 4.611 4.340 -0.002 0.000 0.274 222 R C 1.606 177.846 176.300 -0.099 0.000 1.061 222 R CA -0.098 55.847 56.100 -0.258 0.000 1.081 222 R CB 0.345 30.356 30.300 -0.481 0.000 0.984 222 R HN 0.424 nan 8.270 nan 0.000 0.448 223 I N -1.227 119.193 120.570 -0.249 0.000 3.883 223 I HA 0.231 4.400 4.170 -0.002 0.000 0.326 223 I C -0.790 175.494 176.117 0.278 0.000 1.283 223 I CA -0.491 60.842 61.300 0.054 0.000 1.161 223 I CB -0.250 37.753 38.000 0.005 0.000 1.012 223 I HN 0.708 nan 8.210 nan 0.000 0.421 224 Y N -2.335 118.021 120.300 0.094 0.000 2.810 224 Y HA 0.471 5.020 4.550 -0.002 0.000 0.355 224 Y C -0.495 175.158 175.900 -0.411 0.000 1.211 224 Y CA -1.651 56.490 58.100 0.067 0.000 1.112 224 Y CB 0.037 38.523 38.460 0.044 0.000 1.383 224 Y HN -0.201 nan 8.280 nan 0.000 0.458 225 L N -0.423 120.786 121.223 -0.023 0.000 2.221 225 L HA 0.199 4.538 4.340 -0.002 0.000 0.202 225 L C -0.119 176.483 176.870 -0.447 0.000 1.074 225 L CA 0.652 55.200 54.840 -0.486 0.000 0.795 225 L CB 0.322 42.035 42.059 -0.576 0.000 0.960 225 L HN 0.500 nan 8.230 nan 0.000 0.458 226 W N 0.650 122.067 121.300 0.194 0.000 2.554 226 W HA 0.218 4.877 4.660 -0.002 0.000 0.324 226 W C 0.884 177.201 176.519 -0.337 0.000 1.018 226 W CA -0.723 56.649 57.345 0.045 0.000 1.243 226 W CB 1.299 30.858 29.460 0.164 0.000 1.345 226 W HN 0.042 nan 8.180 nan 0.000 0.441 227 E N 2.252 122.187 120.200 -0.443 0.000 2.171 227 E HA -0.237 4.112 4.350 -0.002 0.000 0.197 227 E C 1.629 177.862 176.600 -0.612 0.000 0.997 227 E CA 1.361 57.164 56.400 -0.994 0.000 0.810 227 E CB 0.249 29.663 29.700 -0.477 0.000 0.738 227 E HN 0.414 nan 8.360 nan 0.000 0.467 228 K N -0.927 119.182 120.400 -0.485 0.000 2.486 228 K HA -0.064 4.255 4.320 -0.002 0.000 0.194 228 K C -0.105 175.969 176.600 -0.878 0.000 1.033 228 K CA 0.353 56.225 56.287 -0.692 0.000 1.004 228 K CB 0.150 32.124 32.500 -0.876 0.000 0.798 228 K HN -0.036 nan 8.250 nan 0.000 0.495 229 F N -0.042 119.820 119.950 -0.146 0.000 2.619 229 F HA 0.171 4.698 4.527 -0.001 0.000 0.382 229 F C 0.946 176.586 175.800 -0.265 0.000 1.466 229 F CA -0.681 57.253 58.000 -0.111 0.000 1.137 229 F CB 0.665 39.677 39.000 0.021 0.000 1.205 229 F HN -0.054 nan 8.300 nan 0.000 0.525 230 S N -1.446 114.045 115.700 -0.349 0.000 2.421 230 S HA -0.013 4.456 4.470 -0.002 0.000 0.224 230 S C 0.898 175.123 174.600 -0.625 0.000 1.035 230 S CA 0.183 58.051 58.200 -0.553 0.000 0.953 230 S CB -0.304 62.485 63.200 -0.685 0.000 0.810 230 S HN 0.304 nan 8.310 nan 0.000 0.497 231 N N 1.216 119.720 118.700 -0.326 0.000 2.406 231 N HA 0.101 4.840 4.740 -0.002 0.000 0.269 231 N C -0.527 174.919 175.510 -0.106 0.000 1.210 231 N CA -0.356 52.598 53.050 -0.160 0.000 0.966 231 N CB -0.307 38.151 38.487 -0.048 0.000 1.293 231 N HN 0.265 nan 8.380 nan 0.000 0.491 232 Y N 1.820 122.222 120.300 0.169 0.000 2.578 232 Y HA 0.073 4.623 4.550 -0.002 0.000 0.297 232 Y C 1.514 177.514 175.900 0.167 0.000 1.176 232 Y CA 0.378 58.580 58.100 0.171 0.000 1.315 232 Y CB 0.059 38.635 38.460 0.194 0.000 1.031 232 Y HN 0.501 nan 8.280 nan 0.000 0.524 233 K N -0.661 119.885 120.400 0.244 0.000 2.365 233 K HA 0.061 4.380 4.320 -0.002 0.000 0.197 233 K C 0.265 176.978 176.600 0.187 0.000 1.042 233 K CA 0.549 56.960 56.287 0.208 0.000 0.987 233 K CB 0.139 32.729 32.500 0.149 0.000 0.779 233 K HN 0.004 nan 8.250 nan 0.000 0.484 234 T N 1.631 116.285 114.554 0.166 0.000 2.811 234 T HA 0.027 4.376 4.350 -0.002 0.000 0.309 234 T C 1.138 175.938 174.700 0.166 0.000 1.005 234 T CA -0.288 61.896 62.100 0.139 0.000 0.955 234 T CB 1.266 70.192 68.868 0.096 0.000 0.970 234 T HN 0.198 nan 8.240 nan 0.000 0.496 235 S N 3.107 118.922 115.700 0.191 0.000 2.407 235 S HA -0.249 4.220 4.470 -0.002 0.000 0.235 235 S C 2.428 177.072 174.600 0.073 0.000 1.036 235 S CA 1.057 59.359 58.200 0.171 0.000 1.013 235 S CB -0.490 62.871 63.200 0.269 0.000 0.820 235 S HN 0.752 nan 8.310 nan 0.000 0.476 236 A N 2.434 125.301 122.820 0.079 0.000 2.024 236 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 236 A C 2.062 179.663 177.584 0.029 0.000 1.164 236 A CA 1.629 53.692 52.037 0.044 0.000 0.643 236 A CB -1.088 17.936 19.000 0.041 0.000 0.806 236 A HN 0.784 nan 8.150 nan 0.000 0.451 237 N N -0.778 117.983 118.700 0.101 0.000 2.331 237 N HA -0.056 4.683 4.740 -0.002 0.000 0.180 237 N C 1.293 176.883 175.510 0.132 0.000 1.019 237 N CA 0.788 53.929 53.050 0.153 0.000 0.881 237 N CB -0.139 38.478 38.487 0.218 0.000 0.972 237 N HN 0.316 nan 8.380 nan 0.000 0.435 238 L N 0.563 121.842 121.223 0.094 0.000 2.023 238 L HA -0.084 4.255 4.340 -0.002 0.000 0.205 238 L C 2.379 179.253 176.870 0.005 0.000 1.073 238 L CA 1.554 56.410 54.840 0.026 0.000 0.745 238 L CB -0.944 41.004 42.059 -0.186 0.000 0.900 238 L HN 0.082 nan 8.230 nan 0.000 0.435 239 T N -0.376 114.133 114.554 -0.075 0.000 2.746 239 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 239 T C 1.971 176.592 174.700 -0.132 0.000 1.039 239 T CA 1.336 63.389 62.100 -0.079 0.000 1.142 239 T CB -0.424 68.417 68.868 -0.045 0.000 0.866 239 T HN 0.396 nan 8.240 nan 0.000 0.444 240 A N 1.210 123.866 122.820 -0.273 0.000 1.933 240 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 240 A C 2.555 179.790 177.584 -0.581 0.000 1.175 240 A CA 1.980 53.671 52.037 -0.577 0.000 0.628 240 A CB -1.182 17.133 19.000 -1.143 0.000 0.814 240 A HN 0.463 nan 8.150 nan 0.000 0.444 241 T N -1.259 113.078 114.554 -0.362 0.000 2.674 241 T HA -0.139 4.210 4.350 -0.002 0.000 0.265 241 T C 1.729 176.338 174.700 -0.152 0.000 1.039 241 T CA 1.789 63.791 62.100 -0.162 0.000 1.150 241 T CB -0.453 68.453 68.868 0.064 0.000 0.864 241 T HN 0.531 nan 8.240 nan 0.000 0.427 242 Y N 1.432 121.684 120.300 -0.080 0.000 2.274 242 Y HA -0.001 4.548 4.550 -0.001 0.000 0.290 242 Y C 2.597 178.432 175.900 -0.109 0.000 1.145 242 Y CA 0.732 58.788 58.100 -0.074 0.000 1.203 242 Y CB -0.249 38.136 38.460 -0.126 0.000 0.984 242 Y HN 0.074 nan 8.280 nan 0.000 0.533 243 R N -0.013 120.468 120.500 -0.033 0.000 2.148 243 R HA -0.120 4.220 4.340 -0.002 0.000 0.227 243 R C 2.026 178.240 176.300 -0.144 0.000 1.103 243 R CA 1.054 57.099 56.100 -0.092 0.000 0.983 243 R CB -0.134 30.082 30.300 -0.140 0.000 0.874 243 R HN 0.315 nan 8.270 nan 0.000 0.451 244 K N 0.521 120.772 120.400 -0.249 0.000 2.148 244 K HA -0.057 4.262 4.320 -0.002 0.000 0.204 244 K C 1.984 178.502 176.600 -0.138 0.000 1.050 244 K CA 0.937 57.025 56.287 -0.332 0.000 0.942 244 K CB 0.026 32.048 32.500 -0.796 0.000 0.724 244 K HN 0.167 nan 8.250 nan 0.000 0.446 245 L N 0.537 121.747 121.223 -0.022 0.000 2.109 245 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 245 L C 2.514 179.412 176.870 0.046 0.000 1.086 245 L CA 1.038 55.919 54.840 0.069 0.000 0.760 245 L CB -0.356 41.782 42.059 0.133 0.000 0.910 245 L HN 0.274 nan 8.230 nan 0.000 0.437 246 E N 0.786 121.001 120.200 0.026 0.000 2.110 246 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 246 E C 1.896 178.494 176.600 -0.002 0.000 0.988 246 E CA 1.208 57.620 56.400 0.021 0.000 0.804 246 E CB 0.141 29.843 29.700 0.003 0.000 0.745 246 E HN 0.525 nan 8.360 nan 0.000 0.458 247 E N 0.096 120.274 120.200 -0.038 0.000 2.077 247 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 247 E C 2.193 178.775 176.600 -0.030 0.000 0.989 247 E CA 1.266 57.637 56.400 -0.047 0.000 0.800 247 E CB -0.119 29.530 29.700 -0.084 0.000 0.746 247 E HN 0.375 nan 8.360 nan 0.000 0.452 248 M N 0.542 120.122 119.600 -0.034 0.000 2.117 248 M HA -0.139 4.340 4.480 -0.002 0.000 0.262 248 M C 2.531 178.837 176.300 0.010 0.000 1.065 248 M CA 1.418 56.694 55.300 -0.041 0.000 1.114 248 M CB -0.247 32.334 32.600 -0.033 0.000 1.361 248 M HN 0.136 nan 8.290 nan 0.000 0.408 249 A N 0.443 123.290 122.820 0.045 0.000 1.933 249 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 249 A C 2.087 179.728 177.584 0.095 0.000 1.175 249 A CA 1.617 53.707 52.037 0.088 0.000 0.628 249 A CB -0.493 18.579 19.000 0.119 0.000 0.814 249 A HN 0.430 nan 8.150 nan 0.000 0.444 250 K N -0.827 119.611 120.400 0.064 0.000 2.057 250 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 250 K C 2.235 178.894 176.600 0.099 0.000 1.050 250 K CA 1.367 57.694 56.287 0.066 0.000 0.935 250 K CB -0.114 32.397 32.500 0.019 0.000 0.715 250 K HN 0.396 nan 8.250 nan 0.000 0.439 251 Q N 0.220 120.079 119.800 0.097 0.000 2.137 251 Q HA -0.078 4.261 4.340 -0.002 0.000 0.198 251 Q C 2.341 178.463 176.000 0.204 0.000 0.960 251 Q CA 1.269 57.160 55.803 0.147 0.000 0.847 251 Q CB -0.399 28.453 28.738 0.190 0.000 0.915 251 Q HN 0.330 nan 8.270 nan 0.000 0.448 252 V N -0.452 119.558 119.914 0.160 0.000 2.720 252 V HA -0.113 4.006 4.120 -0.002 0.000 0.256 252 V C 1.758 178.002 176.094 0.251 0.000 1.082 252 V CA 1.975 64.362 62.300 0.144 0.000 1.101 252 V CB -1.386 30.436 31.823 -0.002 0.000 0.693 252 V HN 0.371 nan 8.190 nan 0.000 0.479 253 T N -2.314 112.407 114.554 0.279 0.000 3.134 253 T HA 0.205 4.554 4.350 -0.002 0.000 0.260 253 T C 0.505 175.394 174.700 0.315 0.000 1.027 253 T CA 0.199 62.508 62.100 0.349 0.000 0.913 253 T CB -1.002 68.017 68.868 0.252 0.000 1.046 253 T HN 0.655 nan 8.240 nan 0.000 0.553 254 N N 1.674 120.525 118.700 0.252 0.000 2.501 254 N HA 0.284 5.023 4.740 -0.002 0.000 0.245 254 N C -2.202 173.145 175.510 -0.272 0.000 0.974 254 N CA -2.340 50.707 53.050 -0.004 0.000 0.941 254 N CB 1.735 40.197 38.487 -0.043 0.000 1.122 254 N HN -0.152 nan 8.380 nan 0.000 0.507 255 P HA -0.125 nan 4.420 nan 0.000 0.218 255 P C 0.408 177.373 177.300 -0.558 0.000 1.146 255 P CA 1.207 63.561 63.100 -1.244 0.000 0.820 255 P CB 0.312 31.565 31.700 -0.746 0.000 0.778 256 S N -1.982 113.521 115.700 -0.329 0.000 2.548 256 S HA 0.065 4.534 4.470 -0.002 0.000 0.215 256 S C 0.968 175.467 174.600 -0.169 0.000 0.976 256 S CA -0.088 57.999 58.200 -0.188 0.000 0.908 256 S CB -0.351 62.800 63.200 -0.080 0.000 0.781 256 S HN 0.132 nan 8.310 nan 0.000 0.519 257 S N 1.742 117.352 115.700 -0.150 0.000 2.584 257 S HA 0.165 4.634 4.470 -0.002 0.000 0.273 257 S C 1.339 175.903 174.600 -0.061 0.000 1.311 257 S CA -0.769 57.388 58.200 -0.071 0.000 1.034 257 S CB 0.664 63.892 63.200 0.046 0.000 0.939 257 S HN 0.537 nan 8.310 nan 0.000 0.513 258 R N 2.201 122.574 120.500 -0.212 0.000 2.280 258 R HA -0.013 4.326 4.340 -0.002 0.000 0.207 258 R C 0.159 176.255 176.300 -0.340 0.000 1.043 258 R CA 1.372 57.283 56.100 -0.315 0.000 1.006 258 R CB -0.416 29.590 30.300 -0.490 0.000 0.885 258 R HN 0.701 nan 8.270 nan 0.000 0.467 259 Y N -0.702 119.633 120.300 0.059 0.000 2.485 259 Y HA 0.156 4.705 4.550 -0.002 0.000 0.260 259 Y C -0.068 175.883 175.900 0.086 0.000 1.173 259 Y CA -1.612 56.518 58.100 0.051 0.000 1.252 259 Y CB -0.373 38.106 38.460 0.031 0.000 1.123 259 Y HN -0.005 nan 8.280 nan 0.000 0.524 260 Y N 2.902 123.246 120.300 0.073 0.000 2.729 260 Y HA -0.055 4.493 4.550 -0.002 0.000 0.331 260 Y C 0.993 176.931 175.900 0.062 0.000 1.208 260 Y CA -0.024 58.112 58.100 0.061 0.000 1.521 260 Y CB -0.154 38.323 38.460 0.027 0.000 1.233 260 Y HN 0.408 nan 8.280 nan 0.000 0.539 261 Q N 2.013 121.605 119.800 -0.346 0.000 2.461 261 Q HA -0.350 3.989 4.340 -0.002 0.000 0.264 261 Q C -0.463 175.442 176.000 -0.157 0.000 1.085 261 Q CA 1.180 56.788 55.803 -0.326 0.000 1.006 261 Q CB -1.030 27.396 28.738 -0.520 0.000 1.437 261 Q HN 0.754 nan 8.270 nan 0.000 0.514 262 D N 0.889 121.249 120.400 -0.067 0.000 2.417 262 D HA -0.040 4.599 4.640 -0.002 0.000 0.250 262 D C 1.030 177.288 176.300 -0.070 0.000 1.166 262 D CA 0.395 54.388 54.000 -0.012 0.000 0.881 262 D CB 0.860 41.724 40.800 0.107 0.000 1.164 262 D HN 0.328 nan 8.370 nan 0.000 0.467 263 E N 2.340 122.507 120.200 -0.056 0.000 2.118 263 E HA -0.229 4.120 4.350 -0.002 0.000 0.195 263 E C 1.355 177.912 176.600 -0.070 0.000 0.992 263 E CA 1.744 58.101 56.400 -0.071 0.000 0.804 263 E CB 0.127 29.803 29.700 -0.041 0.000 0.741 263 E HN 0.667 nan 8.360 nan 0.000 0.458 264 T N -1.642 112.890 114.554 -0.038 0.000 2.857 264 T HA -0.050 4.299 4.350 -0.002 0.000 0.266 264 T C 2.069 176.736 174.700 -0.055 0.000 1.048 264 T CA 1.210 63.289 62.100 -0.034 0.000 1.139 264 T CB -0.414 68.451 68.868 -0.004 0.000 0.874 264 T HN 0.041 nan 8.240 nan 0.000 0.455 265 V N 1.385 121.264 119.914 -0.058 0.000 2.453 265 V HA -0.072 4.047 4.120 -0.002 0.000 0.247 265 V C 2.936 178.953 176.094 -0.129 0.000 1.048 265 V CA 1.020 63.267 62.300 -0.089 0.000 1.049 265 V CB -0.756 31.013 31.823 -0.089 0.000 0.672 265 V HN 0.359 nan 8.190 nan 0.000 0.457 266 V N 0.266 120.060 119.914 -0.200 0.000 2.343 266 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 266 V C 2.588 178.548 176.094 -0.222 0.000 1.051 266 V CA 2.531 64.635 62.300 -0.326 0.000 1.036 266 V CB -0.745 30.781 31.823 -0.494 0.000 0.654 266 V HN 0.495 nan 8.190 nan 0.000 0.451 267 R N -0.475 119.935 120.500 -0.150 0.000 2.115 267 R HA -0.123 4.216 4.340 -0.002 0.000 0.226 267 R C 2.341 178.603 176.300 -0.063 0.000 1.100 267 R CA 1.729 57.770 56.100 -0.098 0.000 0.980 267 R CB -0.340 29.918 30.300 -0.071 0.000 0.875 267 R HN 0.511 nan 8.270 nan 0.000 0.445 268 T N 0.244 114.760 114.554 -0.062 0.000 2.746 268 T HA -0.098 4.251 4.350 -0.002 0.000 0.267 268 T C 1.747 176.443 174.700 -0.006 0.000 1.039 268 T CA 1.477 63.550 62.100 -0.044 0.000 1.142 268 T CB -0.073 68.770 68.868 -0.042 0.000 0.866 268 T HN 0.028 nan 8.240 nan 0.000 0.444 269 V N 1.304 121.221 119.914 0.006 0.000 2.307 269 V HA -0.152 3.967 4.120 -0.002 0.000 0.245 269 V C 2.608 178.782 176.094 0.134 0.000 1.045 269 V CA 1.604 63.952 62.300 0.080 0.000 1.024 269 V CB -0.535 31.346 31.823 0.097 0.000 0.651 269 V HN 0.363 nan 8.190 nan 0.000 0.449 270 R N 0.015 120.560 120.500 0.075 0.000 2.073 270 R HA -0.168 4.171 4.340 -0.002 0.000 0.234 270 R C 2.128 178.502 176.300 0.124 0.000 1.134 270 R CA 1.907 58.077 56.100 0.118 0.000 0.952 270 R CB -0.495 29.751 30.300 -0.089 0.000 0.850 270 R HN 0.495 nan 8.270 nan 0.000 0.433 271 D N -0.023 120.418 120.400 0.068 0.000 2.117 271 D HA -0.089 4.550 4.640 -0.002 0.000 0.197 271 D C 1.954 178.324 176.300 0.116 0.000 0.987 271 D CA 1.255 55.307 54.000 0.087 0.000 0.829 271 D CB -0.210 40.609 40.800 0.033 0.000 0.961 271 D HN 0.037 nan 8.370 nan 0.000 0.460 272 S N 0.068 115.808 115.700 0.067 0.000 2.368 272 S HA -0.104 4.365 4.470 -0.002 0.000 0.225 272 S C 1.945 176.612 174.600 0.111 0.000 1.030 272 S CA 0.743 58.985 58.200 0.071 0.000 0.999 272 S CB -0.042 63.172 63.200 0.023 0.000 0.844 272 S HN 0.215 nan 8.310 nan 0.000 0.459 273 M N 1.058 120.681 119.600 0.039 0.000 2.086 273 M HA -0.071 4.408 4.480 -0.002 0.000 0.261 273 M C 2.265 178.536 176.300 -0.048 0.000 1.067 273 M CA 1.446 56.675 55.300 -0.119 0.000 1.116 273 M CB -1.350 30.942 32.600 -0.514 0.000 1.348 273 M HN 0.232 nan 8.290 nan 0.000 0.407 274 E N -0.611 119.642 120.200 0.089 0.000 2.051 274 E HA -0.225 4.124 4.350 -0.002 0.000 0.192 274 E C 1.845 178.597 176.600 0.253 0.000 0.991 274 E CA 1.641 58.217 56.400 0.293 0.000 0.799 274 E CB -0.422 29.446 29.700 0.280 0.000 0.748 274 E HN 0.479 nan 8.360 nan 0.000 0.449 275 W N 0.079 121.420 121.300 0.069 0.000 2.355 275 W HA -0.193 4.466 4.660 -0.002 0.000 0.309 275 W C 1.932 178.465 176.519 0.024 0.000 1.206 275 W CA 1.919 59.295 57.345 0.050 0.000 1.284 275 W CB -0.199 29.294 29.460 0.054 0.000 1.145 275 W HN 0.093 nan 8.180 nan 0.000 0.502 276 M N -0.655 119.083 119.600 0.230 0.000 2.117 276 M HA -0.239 4.240 4.480 -0.002 0.000 0.262 276 M C 2.270 178.592 176.300 0.035 0.000 1.065 276 M CA 1.969 57.302 55.300 0.056 0.000 1.114 276 M CB -2.146 30.490 32.600 0.061 0.000 1.361 276 M HN 0.265 nan 8.290 nan 0.000 0.408 277 H N 0.797 119.910 119.070 0.072 0.000 2.387 277 H HA -0.105 4.450 4.556 -0.002 0.000 0.299 277 H C 1.733 177.004 175.328 -0.095 0.000 1.090 277 H CA 1.609 57.719 56.048 0.103 0.000 1.332 277 H CB 0.170 30.117 29.762 0.309 0.000 1.386 277 H HN 0.342 nan 8.280 nan 0.000 0.516 278 K N -0.695 119.539 120.400 -0.277 0.000 2.116 278 K HA -0.057 4.262 4.320 -0.002 0.000 0.203 278 K C 1.196 177.340 176.600 -0.760 0.000 1.052 278 K CA 0.897 56.825 56.287 -0.597 0.000 0.952 278 K CB 0.200 32.210 32.500 -0.816 0.000 0.729 278 K HN 0.510 nan 8.250 nan 0.000 0.446 279 H N -1.435 117.346 119.070 -0.482 0.000 2.893 279 H HA 0.187 4.742 4.556 -0.002 0.000 0.270 279 H C 1.162 176.246 175.328 -0.408 0.000 1.095 279 H CA 0.193 55.935 56.048 -0.510 0.000 1.186 279 H CB 1.002 30.266 29.762 -0.831 0.000 1.562 279 H HN -0.072 nan 8.280 nan 0.000 0.536 280 V N -1.133 118.626 119.914 -0.258 0.000 3.161 280 V HA 0.063 4.182 4.120 -0.002 0.000 0.228 280 V C -0.755 175.390 176.094 0.085 0.000 1.415 280 V CA 0.046 62.248 62.300 -0.163 0.000 1.285 280 V CB 1.039 32.581 31.823 -0.469 0.000 1.100 280 V HN 0.130 nan 8.190 nan 0.000 0.478 281 Y N 4.423 124.703 120.300 -0.034 0.000 2.402 281 Y HA 0.645 5.194 4.550 -0.002 0.000 0.325 281 Y C -0.465 175.485 175.900 0.084 0.000 1.009 281 Y CA -1.306 56.845 58.100 0.084 0.000 1.278 281 Y CB 0.780 39.320 38.460 0.133 0.000 1.105 281 Y HN 0.517 nan 8.280 nan 0.000 0.476 282 N N 1.196 119.796 118.700 -0.168 0.000 2.825 282 N HA 0.169 4.908 4.740 -0.002 0.000 0.253 282 N C -0.354 175.015 175.510 -0.235 0.000 1.426 282 N CA -0.756 52.133 53.050 -0.268 0.000 0.851 282 N CB 1.452 39.713 38.487 -0.377 0.000 1.470 282 N HN 0.211 nan 8.380 nan 0.000 0.517 283 S N 0.024 115.567 115.700 -0.262 0.000 2.440 283 S HA -0.142 4.327 4.470 -0.002 0.000 0.240 283 S C 0.998 175.441 174.600 -0.262 0.000 1.014 283 S CA 1.262 59.274 58.200 -0.313 0.000 0.980 283 S CB -0.368 62.694 63.200 -0.231 0.000 0.775 283 S HN 0.552 nan 8.310 nan 0.000 0.499 284 E N 0.251 120.347 120.200 -0.172 0.000 2.481 284 E HA 0.051 4.400 4.350 -0.002 0.000 0.195 284 E C 0.295 176.866 176.600 -0.049 0.000 1.047 284 E CA 0.350 56.683 56.400 -0.112 0.000 0.867 284 E CB 0.298 29.942 29.700 -0.092 0.000 0.858 284 E HN 0.259 nan 8.360 nan 0.000 0.513 285 K N 0.684 121.086 120.400 0.003 0.000 2.109 285 K HA 0.389 4.708 4.320 -0.002 0.000 0.243 285 K C -0.053 176.697 176.600 0.249 0.000 1.006 285 K CA -0.273 56.114 56.287 0.168 0.000 0.917 285 K CB 1.739 34.435 32.500 0.328 0.000 1.081 285 K HN -0.179 nan 8.250 nan 0.000 0.468 286 S N 0.306 116.167 115.700 0.269 0.000 2.568 286 S HA 0.465 4.934 4.470 -0.002 0.000 0.293 286 S C 0.111 174.732 174.600 0.035 0.000 1.089 286 S CA -0.804 57.532 58.200 0.227 0.000 0.945 286 S CB 1.130 64.388 63.200 0.097 0.000 1.077 286 S HN 0.383 nan 8.310 nan 0.000 0.485 287 I N 2.422 122.892 120.570 -0.165 0.000 2.752 287 I HA 0.031 4.200 4.170 -0.002 0.000 0.286 287 I C -0.740 175.126 176.117 -0.418 0.000 1.180 287 I CA 0.258 61.072 61.300 -0.809 0.000 1.404 287 I CB -0.026 37.708 38.000 -0.443 0.000 1.389 287 I HN 0.163 nan 8.210 nan 0.000 0.549 288 V N 7.095 126.768 119.914 -0.402 0.000 2.349 288 V HA 0.744 4.863 4.120 -0.002 0.000 0.284 288 V C 0.614 176.786 176.094 0.131 0.000 1.014 288 V CA 0.280 62.586 62.300 0.009 0.000 0.826 288 V CB 0.489 32.407 31.823 0.159 0.000 1.009 288 V HN 1.172 nan 8.190 nan 0.000 0.431 289 G N 5.070 113.930 108.800 0.100 0.000 2.715 289 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.221 289 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.221 289 G C -0.269 174.717 174.900 0.144 0.000 1.204 289 G CA -0.075 45.110 45.100 0.142 0.000 1.063 289 G HN 0.693 nan 8.290 nan 0.000 0.586 290 N N 1.821 120.624 118.700 0.172 0.000 2.426 290 N HA 0.215 4.954 4.740 -0.002 0.000 0.275 290 N C 1.665 177.270 175.510 0.159 0.000 1.019 290 N CA 0.040 53.179 53.050 0.148 0.000 0.941 290 N CB 0.589 39.110 38.487 0.057 0.000 1.123 290 N HN 0.764 nan 8.380 nan 0.000 0.486 291 W N 3.855 125.254 121.300 0.164 0.000 2.350 291 W HA -0.134 4.525 4.660 -0.002 0.000 0.289 291 W C 1.286 177.923 176.519 0.198 0.000 1.215 291 W CA 0.012 57.446 57.345 0.149 0.000 1.236 291 W CB -1.147 28.402 29.460 0.148 0.000 1.130 291 W HN 0.658 nan 8.180 nan 0.000 0.541 292 W N 3.094 123.518 121.300 -1.459 0.000 2.338 292 W HA -0.222 4.437 4.660 -0.002 0.000 0.304 292 W C 2.076 178.250 176.519 -0.575 0.000 1.212 292 W CA 2.739 59.249 57.345 -1.393 0.000 1.264 292 W CB -0.404 28.355 29.460 -1.168 0.000 1.142 292 W HN -0.172 nan 8.180 nan 0.000 0.512 293 D N -1.344 119.008 120.400 -0.079 0.000 2.144 293 D HA -0.207 4.432 4.640 -0.002 0.000 0.200 293 D C 1.775 177.864 176.300 -0.352 0.000 0.978 293 D CA 1.517 55.424 54.000 -0.156 0.000 0.833 293 D CB -0.715 40.062 40.800 -0.038 0.000 0.961 293 D HN 0.261 nan 8.370 nan 0.000 0.470 294 Y N 1.253 121.376 120.300 -0.295 0.000 2.314 294 Y HA -0.023 4.526 4.550 -0.002 0.000 0.293 294 Y C 2.109 177.886 175.900 -0.205 0.000 1.129 294 Y CA 0.864 58.767 58.100 -0.328 0.000 1.201 294 Y CB 0.170 38.323 38.460 -0.513 0.000 0.999 294 Y HN 0.010 nan 8.280 nan 0.000 0.541 295 E N -1.515 118.674 120.200 -0.019 0.000 2.447 295 E HA 0.165 4.514 4.350 -0.002 0.000 0.204 295 E C 1.210 177.749 176.600 -0.103 0.000 0.977 295 E CA 0.371 56.837 56.400 0.110 0.000 0.950 295 E CB 0.528 30.495 29.700 0.446 0.000 0.975 295 E HN 0.404 nan 8.360 nan 0.000 0.496 296 I N -0.711 119.512 120.570 -0.578 0.000 3.669 296 I HA 0.128 4.297 4.170 -0.002 0.000 0.255 296 I C 2.269 177.841 176.117 -0.909 0.000 1.144 296 I CA 0.411 61.228 61.300 -0.804 0.000 1.447 296 I CB -0.359 36.816 38.000 -1.376 0.000 1.622 296 I HN 0.056 nan 8.210 nan 0.000 0.435 297 G N 1.053 108.972 108.800 -1.469 0.000 2.514 297 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.217 297 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.217 297 G C 1.571 176.199 174.900 -0.454 0.000 1.198 297 G CA 2.035 46.588 45.100 -0.912 0.000 0.780 297 G HN 0.261 nan 8.290 nan 0.000 0.565 298 T N 1.994 116.264 114.554 -0.473 0.000 2.737 298 T HA -0.038 4.311 4.350 -0.002 0.000 0.265 298 T C 0.275 174.704 174.700 -0.451 0.000 1.038 298 T CA 1.593 63.387 62.100 -0.509 0.000 1.144 298 T CB -0.871 67.494 68.868 -0.838 0.000 0.866 298 T HN 0.222 nan 8.240 nan 0.000 0.434 299 P HA -0.034 nan 4.420 nan 0.000 0.216 299 P C 1.466 178.684 177.300 -0.136 0.000 1.150 299 P CA 1.149 64.159 63.100 -0.151 0.000 0.837 299 P CB 0.005 31.676 31.700 -0.049 0.000 0.786 300 R N -0.765 119.642 120.500 -0.155 0.000 2.075 300 R HA 0.004 4.343 4.340 -0.002 0.000 0.232 300 R C 2.279 178.556 176.300 -0.039 0.000 1.126 300 R CA 1.412 57.474 56.100 -0.064 0.000 0.963 300 R CB -0.897 29.363 30.300 -0.067 0.000 0.858 300 R HN 0.131 nan 8.270 nan 0.000 0.435 301 A N 0.938 123.697 122.820 -0.103 0.000 1.930 301 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 301 A C 2.090 179.640 177.584 -0.056 0.000 1.175 301 A CA 1.104 53.106 52.037 -0.058 0.000 0.627 301 A CB -0.383 18.588 19.000 -0.048 0.000 0.815 301 A HN 0.175 nan 8.150 nan 0.000 0.443 302 I N -0.113 120.355 120.570 -0.169 0.000 2.202 302 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 302 I C 2.157 178.237 176.117 -0.062 0.000 1.091 302 I CA 1.004 62.208 61.300 -0.161 0.000 1.368 302 I CB -0.435 37.405 38.000 -0.267 0.000 1.058 302 I HN 0.292 nan 8.210 nan 0.000 0.410 303 N N 1.256 119.937 118.700 -0.031 0.000 2.069 303 N HA -0.178 4.561 4.740 -0.002 0.000 0.191 303 N C 1.574 177.148 175.510 0.108 0.000 1.031 303 N CA 1.455 54.518 53.050 0.022 0.000 0.852 303 N CB -0.626 37.874 38.487 0.022 0.000 1.018 303 N HN 0.327 nan 8.380 nan 0.000 0.423 304 N N 0.089 118.881 118.700 0.154 0.000 2.188 304 N HA -0.058 4.681 4.740 -0.002 0.000 0.184 304 N C 1.680 177.266 175.510 0.126 0.000 1.018 304 N CA 1.070 54.239 53.050 0.200 0.000 0.858 304 N CB -0.813 37.760 38.487 0.143 0.000 0.989 304 N HN 0.241 nan 8.380 nan 0.000 0.426 305 T N 1.666 116.267 114.554 0.079 0.000 2.674 305 T HA -0.018 4.331 4.350 -0.002 0.000 0.265 305 T C 2.056 176.809 174.700 0.089 0.000 1.039 305 T CA 0.818 62.967 62.100 0.082 0.000 1.150 305 T CB -0.346 68.561 68.868 0.064 0.000 0.864 305 T HN 0.132 nan 8.240 nan 0.000 0.427 306 L N 0.744 121.967 121.223 -0.000 0.000 2.083 306 L HA -0.078 4.261 4.340 -0.002 0.000 0.209 306 L C 2.879 179.808 176.870 0.098 0.000 1.083 306 L CA 0.979 55.788 54.840 -0.052 0.000 0.752 306 L CB -0.621 41.349 42.059 -0.148 0.000 0.899 306 L HN 0.272 nan 8.230 nan 0.000 0.433 307 S N 0.192 115.971 115.700 0.132 0.000 2.355 307 S HA -0.115 4.354 4.470 -0.002 0.000 0.222 307 S C 2.009 176.726 174.600 0.196 0.000 1.031 307 S CA 1.103 59.416 58.200 0.188 0.000 0.993 307 S CB -0.152 63.229 63.200 0.301 0.000 0.859 307 S HN 0.285 nan 8.310 nan 0.000 0.453 308 L N 0.292 121.627 121.223 0.187 0.000 2.046 308 L HA 0.062 4.401 4.340 -0.002 0.000 0.208 308 L C 1.866 178.874 176.870 0.230 0.000 1.077 308 L CA 1.093 56.040 54.840 0.178 0.000 0.747 308 L CB -0.271 41.875 42.059 0.145 0.000 0.896 308 L HN 0.342 nan 8.230 nan 0.000 0.432 309 M N 0.094 119.872 119.600 0.297 0.000 2.859 309 M HA 0.057 4.536 4.480 -0.002 0.000 0.297 309 M C 1.329 177.914 176.300 0.475 0.000 1.268 309 M CA -0.011 55.557 55.300 0.448 0.000 1.003 309 M CB 0.290 33.210 32.600 0.533 0.000 1.308 309 M HN 0.135 nan 8.290 nan 0.000 0.502 310 K N -0.169 120.409 120.400 0.296 0.000 2.362 310 K HA -0.095 4.224 4.320 -0.002 0.000 0.200 310 K C 0.667 177.361 176.600 0.157 0.000 1.046 310 K CA 1.128 57.562 56.287 0.246 0.000 0.952 310 K CB -0.073 32.523 32.500 0.159 0.000 0.753 310 K HN 0.450 nan 8.250 nan 0.000 0.466 311 E N -0.156 120.060 120.200 0.026 0.000 2.489 311 E HA -0.035 4.314 4.350 -0.002 0.000 0.193 311 E C 0.131 176.511 176.600 -0.367 0.000 1.057 311 E CA 0.278 56.565 56.400 -0.189 0.000 0.866 311 E CB 0.117 29.625 29.700 -0.320 0.000 0.916 311 E HN 0.451 nan 8.360 nan 0.000 0.500 312 Y N -1.438 118.885 120.300 0.037 0.000 2.453 312 Y HA 0.242 4.791 4.550 -0.001 0.000 0.247 312 Y C 0.122 175.857 175.900 -0.275 0.000 1.124 312 Y CA -0.299 57.720 58.100 -0.135 0.000 1.243 312 Y CB 0.688 39.011 38.460 -0.228 0.000 1.213 312 Y HN -0.119 nan 8.280 nan 0.000 0.523 313 F N -0.099 119.951 119.950 0.168 0.000 2.522 313 F HA 0.479 5.005 4.527 -0.002 0.000 0.324 313 F C 0.549 176.398 175.800 0.081 0.000 1.077 313 F CA -1.506 56.578 58.000 0.139 0.000 0.944 313 F CB 1.416 40.514 39.000 0.162 0.000 1.175 313 F HN -0.279 nan 8.300 nan 0.000 0.468 314 S N 0.227 116.086 115.700 0.264 0.000 2.632 314 S HA 0.204 4.673 4.470 -0.002 0.000 0.271 314 S C 0.498 175.167 174.600 0.116 0.000 1.260 314 S CA -0.770 57.512 58.200 0.136 0.000 1.010 314 S CB 1.109 64.359 63.200 0.083 0.000 0.965 314 S HN 0.600 nan 8.310 nan 0.000 0.534 315 D N 0.894 121.330 120.400 0.060 0.000 2.221 315 D HA -0.153 4.486 4.640 -0.002 0.000 0.204 315 D C 1.798 178.094 176.300 -0.007 0.000 0.982 315 D CA 1.629 55.644 54.000 0.024 0.000 0.857 315 D CB -0.214 40.587 40.800 0.003 0.000 0.934 315 D HN 0.935 nan 8.370 nan 0.000 0.475 316 E N 1.292 121.486 120.200 -0.010 0.000 2.072 316 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 316 E C 1.606 178.148 176.600 -0.097 0.000 0.985 316 E CA 0.955 57.325 56.400 -0.051 0.000 0.801 316 E CB -0.047 29.627 29.700 -0.043 0.000 0.750 316 E HN 0.251 nan 8.360 nan 0.000 0.452 317 E N 0.556 120.727 120.200 -0.048 0.000 2.106 317 E HA -0.123 4.226 4.350 -0.002 0.000 0.192 317 E C 2.261 178.773 176.600 -0.147 0.000 0.984 317 E CA 1.099 57.424 56.400 -0.125 0.000 0.806 317 E CB -0.075 29.749 29.700 0.207 0.000 0.750 317 E HN 0.405 nan 8.360 nan 0.000 0.458 318 I N 1.489 122.051 120.570 -0.012 0.000 2.179 318 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 318 I C 2.252 178.331 176.117 -0.064 0.000 1.088 318 I CA 1.276 62.559 61.300 -0.028 0.000 1.357 318 I CB -0.203 37.794 38.000 -0.006 0.000 1.051 318 I HN 0.032 nan 8.210 nan 0.000 0.409 319 K N 0.677 121.024 120.400 -0.089 0.000 2.097 319 K HA -0.209 4.110 4.320 -0.002 0.000 0.205 319 K C 2.140 178.664 176.600 -0.127 0.000 1.050 319 K CA 0.993 57.222 56.287 -0.096 0.000 0.938 319 K CB -0.240 32.203 32.500 -0.094 0.000 0.718 319 K HN 0.279 nan 8.250 nan 0.000 0.442 320 K N 0.792 121.056 120.400 -0.225 0.000 2.026 320 K HA -0.165 4.154 4.320 -0.002 0.000 0.208 320 K C 1.661 178.088 176.600 -0.288 0.000 1.048 320 K CA 1.489 57.575 56.287 -0.335 0.000 0.929 320 K CB -0.088 32.046 32.500 -0.610 0.000 0.713 320 K HN 0.100 nan 8.250 nan 0.000 0.439 321 Y N 0.732 120.966 120.300 -0.111 0.000 2.583 321 Y HA -0.036 4.513 4.550 -0.002 0.000 0.293 321 Y C 2.066 177.948 175.900 -0.030 0.000 1.157 321 Y CA 1.222 59.286 58.100 -0.060 0.000 1.315 321 Y CB -0.092 38.298 38.460 -0.117 0.000 1.021 321 Y HN 0.273 nan 8.280 nan 0.000 0.536 322 T N -5.358 109.232 114.554 0.060 0.000 3.054 322 T HA 0.072 4.421 4.350 -0.002 0.000 0.255 322 T C 1.159 175.856 174.700 -0.005 0.000 1.035 322 T CA 0.123 62.237 62.100 0.024 0.000 0.941 322 T CB 0.063 68.924 68.868 -0.013 0.000 1.026 322 T HN -0.037 nan 8.240 nan 0.000 0.533 323 D N 1.724 122.112 120.400 -0.019 0.000 2.117 323 D HA -0.080 4.559 4.640 -0.002 0.000 0.197 323 D C 2.182 178.439 176.300 -0.073 0.000 0.987 323 D CA 0.769 54.739 54.000 -0.050 0.000 0.829 323 D CB -0.457 40.312 40.800 -0.052 0.000 0.961 323 D HN 0.280 nan 8.370 nan 0.000 0.460 324 V N 0.854 120.723 119.914 -0.076 0.000 2.469 324 V HA -0.222 3.897 4.120 -0.002 0.000 0.251 324 V C 2.161 178.236 176.094 -0.032 0.000 1.064 324 V CA 1.235 63.433 62.300 -0.170 0.000 1.066 324 V CB -0.306 31.303 31.823 -0.356 0.000 0.667 324 V HN 0.174 nan 8.190 nan 0.000 0.461 325 I N -0.188 120.410 120.570 0.047 0.000 2.315 325 I HA -0.128 4.041 4.170 -0.002 0.000 0.248 325 I C 2.528 178.692 176.117 0.077 0.000 1.117 325 I CA 1.368 62.744 61.300 0.127 0.000 1.404 325 I CB -0.453 37.594 38.000 0.078 0.000 1.071 325 I HN 0.322 nan 8.210 nan 0.000 0.419 326 E N 0.834 121.032 120.200 -0.003 0.000 2.208 326 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 326 E C 1.987 178.546 176.600 -0.068 0.000 0.988 326 E CA 0.674 57.054 56.400 -0.034 0.000 0.828 326 E CB -0.264 29.402 29.700 -0.057 0.000 0.763 326 E HN 0.352 nan 8.360 nan 0.000 0.478 327 K N 0.395 120.711 120.400 -0.140 0.000 2.062 327 K HA -0.063 4.256 4.320 -0.002 0.000 0.205 327 K C 1.755 178.189 176.600 -0.276 0.000 1.051 327 K CA 0.806 56.925 56.287 -0.280 0.000 0.941 327 K CB -0.149 32.061 32.500 -0.482 0.000 0.719 327 K HN 0.061 nan 8.250 nan 0.000 0.440 328 F N 0.377 120.338 119.950 0.018 0.000 2.473 328 F HA 0.043 4.569 4.527 -0.002 0.000 0.294 328 F C 1.033 176.887 175.800 0.091 0.000 1.103 328 F CA 0.295 58.347 58.000 0.086 0.000 1.442 328 F CB 0.482 39.592 39.000 0.183 0.000 1.097 328 F HN -0.287 nan 8.300 nan 0.000 0.547 329 V N 1.966 122.006 119.914 0.209 0.000 2.464 329 V HA 0.182 4.301 4.120 -0.002 0.000 0.255 329 V C -1.819 174.278 176.094 0.005 0.000 0.946 329 V CA -0.778 61.585 62.300 0.106 0.000 0.988 329 V CB 0.843 32.747 31.823 0.136 0.000 1.210 329 V HN -0.066 nan 8.190 nan 0.000 0.523 330 P HA 0.074 nan 4.420 nan 0.000 0.230 330 P C 0.154 177.417 177.300 -0.063 0.000 1.168 330 P CA 0.689 63.760 63.100 -0.048 0.000 0.793 330 P CB 0.797 32.464 31.700 -0.055 0.000 0.851 331 D N 1.295 121.649 120.400 -0.077 0.000 2.392 331 D HA 0.153 4.792 4.640 -0.002 0.000 0.228 331 D C -1.545 174.670 176.300 -0.142 0.000 1.074 331 D CA -2.765 51.190 54.000 -0.076 0.000 0.838 331 D CB 1.298 42.076 40.800 -0.038 0.000 1.067 331 D HN -0.030 nan 8.370 nan 0.000 0.511 332 P HA -0.073 nan 4.420 nan 0.000 0.234 332 P C 0.279 177.438 177.300 -0.235 0.000 1.167 332 P CA 0.795 63.783 63.100 -0.186 0.000 0.763 332 P CB 0.474 32.108 31.700 -0.111 0.000 0.835 333 E N -1.524 118.554 120.200 -0.202 0.000 2.460 333 E HA 0.054 4.403 4.350 -0.002 0.000 0.200 333 E C -0.143 176.072 176.600 -0.641 0.000 1.011 333 E CA 0.139 56.338 56.400 -0.335 0.000 0.912 333 E CB 0.134 29.676 29.700 -0.262 0.000 0.953 333 E HN 0.505 nan 8.360 nan 0.000 0.494 334 H N -1.530 117.320 119.070 -0.367 0.000 2.928 334 H HA 0.419 4.974 4.556 -0.002 0.000 0.371 334 H C -1.204 173.730 175.328 -0.658 0.000 1.186 334 H CA -0.640 55.140 56.048 -0.447 0.000 1.134 334 H CB 1.102 30.693 29.762 -0.286 0.000 1.824 334 H HN -0.154 nan 8.280 nan 0.000 0.554 335 F N 0.152 119.723 119.950 -0.632 0.000 2.575 335 F HA 0.468 4.994 4.527 -0.001 0.000 0.330 335 F C 0.691 176.140 175.800 -0.585 0.000 1.056 335 F CA -0.845 56.770 58.000 -0.642 0.000 0.964 335 F CB 1.396 39.792 39.000 -1.006 0.000 1.258 335 F HN 0.500 nan 8.300 nan 0.000 0.484 336 R N 0.375 120.870 120.500 -0.008 0.000 3.651 336 R HA -0.242 4.097 4.340 -0.002 0.000 0.292 336 R C 1.183 177.486 176.300 0.005 0.000 1.161 336 R CA 0.555 56.655 56.100 -0.000 0.000 0.787 336 R CB -1.054 29.158 30.300 -0.147 0.000 1.249 336 R HN 0.527 nan 8.270 nan 0.000 0.476 337 K N 0.923 121.336 120.400 0.022 0.000 2.147 337 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 337 K C 1.899 178.502 176.600 0.006 0.000 1.049 337 K CA 2.202 58.478 56.287 -0.019 0.000 0.936 337 K CB -0.073 32.411 32.500 -0.027 0.000 0.722 337 K HN 0.464 nan 8.250 nan 0.000 0.446 338 T N -2.414 112.184 114.554 0.073 0.000 3.129 338 T HA 0.047 4.396 4.350 -0.002 0.000 0.251 338 T C 0.858 175.593 174.700 0.059 0.000 1.117 338 T CA 0.314 62.452 62.100 0.064 0.000 1.034 338 T CB -0.615 68.326 68.868 0.120 0.000 0.968 338 T HN 0.296 nan 8.240 nan 0.000 0.526 339 T N -1.043 113.544 114.554 0.054 0.000 2.880 339 T HA 0.425 4.774 4.350 -0.002 0.000 0.279 339 T C -0.022 174.685 174.700 0.012 0.000 0.990 339 T CA -0.585 61.539 62.100 0.040 0.000 0.938 339 T CB 1.019 69.914 68.868 0.046 0.000 1.206 339 T HN -0.130 nan 8.240 nan 0.000 0.573 340 D N 0.566 120.972 120.400 0.010 0.000 2.395 340 D HA 0.217 4.856 4.640 -0.002 0.000 0.226 340 D C -0.353 175.945 176.300 -0.004 0.000 1.146 340 D CA -0.130 53.870 54.000 -0.001 0.000 0.830 340 D CB -0.551 40.250 40.800 0.002 0.000 0.958 340 D HN 0.697 nan 8.370 nan 0.000 0.501 341 N N -1.733 116.966 118.700 -0.003 0.000 2.805 341 N HA 0.204 4.943 4.740 -0.002 0.000 0.216 341 N C -3.109 172.410 175.510 0.014 0.000 1.447 341 N CA -1.012 52.038 53.050 0.001 0.000 0.785 341 N CB 0.656 39.141 38.487 -0.003 0.000 1.458 341 N HN -0.200 nan 8.380 nan 0.000 0.547 342 P HA 0.406 nan 4.420 nan 0.000 0.273 342 P C -0.846 176.519 177.300 0.110 0.000 1.250 342 P CA -0.212 62.881 63.100 -0.011 0.000 0.793 342 P CB 0.342 31.996 31.700 -0.077 0.000 1.011 343 F N -2.519 117.435 119.950 0.006 0.000 2.631 343 F HA 0.656 5.182 4.527 -0.002 0.000 0.308 343 F C -0.727 175.122 175.800 0.082 0.000 1.097 343 F CA -1.873 56.141 58.000 0.023 0.000 0.952 343 F CB 1.116 40.066 39.000 -0.084 0.000 1.307 343 F HN -0.049 nan 8.300 nan 0.000 0.450 344 K N 2.682 123.234 120.400 0.253 0.000 2.412 344 K HA 0.604 4.923 4.320 -0.002 0.000 0.284 344 K C -0.388 176.277 176.600 0.109 0.000 1.046 344 K CA 0.246 56.507 56.287 -0.043 0.000 0.999 344 K CB 0.588 33.077 32.500 -0.019 0.000 0.941 344 K HN 0.952 nan 8.250 nan 0.000 0.474 345 A N 5.801 128.557 122.820 -0.106 0.000 2.409 345 A HA 0.519 4.838 4.320 -0.002 0.000 0.267 345 A C -0.696 176.953 177.584 0.107 0.000 1.127 345 A CA -0.329 51.782 52.037 0.124 0.000 0.795 345 A CB -0.210 18.757 19.000 -0.056 0.000 1.061 345 A HN 0.733 nan 8.150 nan 0.000 0.502 346 L N 1.655 122.995 121.223 0.195 0.000 2.397 346 L HA 0.708 5.047 4.340 -0.002 0.000 0.251 346 L C 1.186 178.129 176.870 0.121 0.000 1.064 346 L CA -0.359 54.540 54.840 0.098 0.000 0.859 346 L CB 1.496 43.575 42.059 0.034 0.000 1.468 346 L HN 1.131 nan 8.230 nan 0.000 0.411 347 G N 0.516 109.358 108.800 0.070 0.000 2.627 347 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.312 347 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.312 347 G C 0.891 175.869 174.900 0.130 0.000 1.299 347 G CA 0.671 45.832 45.100 0.101 0.000 0.989 347 G HN 1.116 nan 8.290 nan 0.000 0.547 348 G N -0.229 108.675 108.800 0.174 0.000 2.476 348 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 348 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 348 G C 1.596 176.652 174.900 0.259 0.000 1.164 348 G CA 1.687 46.900 45.100 0.189 0.000 0.768 348 G HN 0.849 nan 8.290 nan 0.000 0.560 349 N N -0.171 118.740 118.700 0.352 0.000 2.104 349 N HA -0.116 4.623 4.740 -0.002 0.000 0.190 349 N C 2.024 177.834 175.510 0.500 0.000 1.024 349 N CA 0.905 54.221 53.050 0.443 0.000 0.853 349 N CB -0.168 38.659 38.487 0.567 0.000 1.008 349 N HN 0.236 nan 8.380 nan 0.000 0.424 350 L N 0.880 122.310 121.223 0.344 0.000 2.131 350 L HA -0.066 4.273 4.340 -0.002 0.000 0.210 350 L C 1.853 178.823 176.870 0.165 0.000 1.092 350 L CA 1.254 56.227 54.840 0.221 0.000 0.759 350 L CB -0.330 41.795 42.059 0.109 0.000 0.903 350 L HN -0.013 nan 8.230 nan 0.000 0.435 351 V N -0.498 119.508 119.914 0.154 0.000 2.358 351 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 351 V C 2.219 178.400 176.094 0.145 0.000 1.047 351 V CA 1.828 64.200 62.300 0.119 0.000 1.035 351 V CB -0.665 31.220 31.823 0.103 0.000 0.658 351 V HN 0.417 nan 8.190 nan 0.000 0.452 352 D N -0.553 119.963 120.400 0.194 0.000 2.218 352 D HA -0.171 4.468 4.640 -0.002 0.000 0.204 352 D C 1.993 178.426 176.300 0.222 0.000 0.976 352 D CA 1.137 55.245 54.000 0.181 0.000 0.853 352 D CB -0.116 40.777 40.800 0.156 0.000 0.939 352 D HN 0.363 nan 8.370 nan 0.000 0.481 353 M N 0.344 120.134 119.600 0.317 0.000 2.213 353 M HA -0.033 4.446 4.480 -0.002 0.000 0.263 353 M C 1.830 178.163 176.300 0.055 0.000 1.062 353 M CA 1.555 56.975 55.300 0.199 0.000 1.105 353 M CB -0.514 32.087 32.600 0.001 0.000 1.385 353 M HN -0.039 nan 8.290 nan 0.000 0.417 354 G N -0.407 108.423 108.800 0.050 0.000 2.394 354 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.215 354 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.215 354 G C 1.638 176.505 174.900 -0.055 0.000 1.165 354 G CA 0.307 45.403 45.100 -0.006 0.000 0.784 354 G HN 0.488 nan 8.290 nan 0.000 0.535 355 R N -0.169 120.326 120.500 -0.009 0.000 2.328 355 R HA 0.101 4.441 4.340 -0.002 0.000 0.207 355 R C 2.011 178.279 176.300 -0.052 0.000 1.056 355 R CA 0.292 56.367 56.100 -0.042 0.000 1.016 355 R CB 0.004 30.374 30.300 0.115 0.000 0.872 355 R HN 0.347 nan 8.270 nan 0.000 0.471 356 V N 0.364 120.265 119.914 -0.022 0.000 2.602 356 V HA -0.075 4.044 4.120 -0.002 0.000 0.235 356 V C 1.819 177.885 176.094 -0.047 0.000 1.087 356 V CA 1.151 63.441 62.300 -0.017 0.000 1.117 356 V CB -0.040 31.812 31.823 0.049 0.000 0.820 356 V HN 0.136 nan 8.190 nan 0.000 0.490 357 K N -0.094 120.278 120.400 -0.047 0.000 2.243 357 K HA 0.021 4.340 4.320 -0.002 0.000 0.201 357 K C 1.944 178.492 176.600 -0.087 0.000 1.051 357 K CA 0.726 56.976 56.287 -0.063 0.000 0.970 357 K CB 0.016 32.479 32.500 -0.062 0.000 0.755 357 K HN 0.256 nan 8.250 nan 0.000 0.465 358 V N 1.832 121.678 119.914 -0.113 0.000 2.379 358 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 358 V C 2.131 178.111 176.094 -0.191 0.000 1.044 358 V CA 1.283 63.502 62.300 -0.135 0.000 1.036 358 V CB -0.275 31.454 31.823 -0.156 0.000 0.664 358 V HN 0.227 nan 8.190 nan 0.000 0.453 359 I N 0.801 121.203 120.570 -0.280 0.000 2.252 359 I HA -0.138 4.031 4.170 -0.002 0.000 0.245 359 I C 2.717 178.734 176.117 -0.166 0.000 1.102 359 I CA 1.821 62.925 61.300 -0.327 0.000 1.385 359 I CB -1.768 35.967 38.000 -0.442 0.000 1.064 359 I HN 0.288 nan 8.210 nan 0.000 0.414 360 A N 1.187 123.934 122.820 -0.121 0.000 1.933 360 A HA -0.085 4.234 4.320 -0.002 0.000 0.218 360 A C 2.514 180.045 177.584 -0.088 0.000 1.175 360 A CA 1.822 53.810 52.037 -0.082 0.000 0.628 360 A CB -1.325 17.640 19.000 -0.058 0.000 0.814 360 A HN 0.428 nan 8.150 nan 0.000 0.444 361 G N -0.210 108.536 108.800 -0.089 0.000 2.418 361 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.217 361 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.217 361 G C 1.552 176.395 174.900 -0.095 0.000 1.158 361 G CA 1.042 46.092 45.100 -0.083 0.000 0.771 361 G HN 0.437 nan 8.290 nan 0.000 0.545 362 L N -0.265 120.922 121.223 -0.061 0.000 2.056 362 L HA 0.048 4.387 4.340 -0.002 0.000 0.207 362 L C 2.874 179.707 176.870 -0.062 0.000 1.078 362 L CA 0.479 55.323 54.840 0.007 0.000 0.749 362 L CB -0.337 41.735 42.059 0.021 0.000 0.901 362 L HN 0.175 nan 8.230 nan 0.000 0.433 363 L N -0.583 120.599 121.223 -0.070 0.000 2.141 363 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 363 L C 2.299 179.102 176.870 -0.112 0.000 1.094 363 L CA 1.217 56.021 54.840 -0.060 0.000 0.763 363 L CB -0.274 41.758 42.059 -0.044 0.000 0.908 363 L HN 0.188 nan 8.230 nan 0.000 0.437 364 R N -0.099 120.312 120.500 -0.149 0.000 2.317 364 R HA 0.076 4.415 4.340 -0.002 0.000 0.208 364 R C 0.042 176.169 176.300 -0.288 0.000 0.914 364 R CA -0.129 55.868 56.100 -0.171 0.000 1.060 364 R CB 0.162 30.385 30.300 -0.128 0.000 1.015 364 R HN 0.104 nan 8.270 nan 0.000 0.498 365 K N 1.561 121.666 120.400 -0.492 0.000 3.071 365 K HA -0.187 4.132 4.320 -0.002 0.000 0.262 365 K C -0.673 175.569 176.600 -0.596 0.000 0.977 365 K CA 0.808 56.455 56.287 -1.066 0.000 0.721 365 K CB -1.003 30.922 32.500 -0.958 0.000 1.293 365 K HN 0.188 nan 8.250 nan 0.000 0.475 366 D N 0.925 121.138 120.400 -0.311 0.000 2.454 366 D HA 0.093 4.732 4.640 -0.002 0.000 0.225 366 D C 0.578 176.858 176.300 -0.032 0.000 1.081 366 D CA -0.390 53.529 54.000 -0.134 0.000 0.864 366 D CB 0.798 41.535 40.800 -0.104 0.000 1.040 366 D HN 0.032 nan 8.370 nan 0.000 0.517 367 D N 1.968 122.390 120.400 0.036 0.000 2.144 367 D HA -0.184 4.455 4.640 -0.002 0.000 0.199 367 D C 1.541 177.862 176.300 0.034 0.000 0.984 367 D CA 0.748 54.800 54.000 0.086 0.000 0.834 367 D CB 0.321 41.182 40.800 0.101 0.000 0.955 367 D HN 0.518 nan 8.370 nan 0.000 0.465 368 Q N 1.028 120.833 119.800 0.009 0.000 2.119 368 Q HA -0.172 4.167 4.340 -0.002 0.000 0.201 368 Q C 1.934 177.926 176.000 -0.012 0.000 0.972 368 Q CA 1.186 56.987 55.803 -0.003 0.000 0.847 368 Q CB 0.007 28.738 28.738 -0.012 0.000 0.903 368 Q HN 0.432 nan 8.270 nan 0.000 0.433 369 E N -0.197 119.990 120.200 -0.022 0.000 2.106 369 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 369 E C 2.150 178.735 176.600 -0.026 0.000 0.984 369 E CA 0.850 57.230 56.400 -0.033 0.000 0.806 369 E CB -0.086 29.586 29.700 -0.047 0.000 0.750 369 E HN 0.401 nan 8.360 nan 0.000 0.458 370 I N 1.162 121.726 120.570 -0.009 0.000 2.142 370 I HA -0.282 3.887 4.170 -0.002 0.000 0.240 370 I C 2.772 178.890 176.117 0.003 0.000 1.078 370 I CA 1.382 62.682 61.300 0.000 0.000 1.343 370 I CB -0.483 37.539 38.000 0.038 0.000 1.046 370 I HN 0.226 nan 8.210 nan 0.000 0.405 371 S N 0.873 116.579 115.700 0.011 0.000 2.348 371 S HA -0.216 4.253 4.470 -0.002 0.000 0.221 371 S C 2.203 176.805 174.600 0.004 0.000 1.033 371 S CA 1.496 59.703 58.200 0.010 0.000 1.010 371 S CB -1.055 62.152 63.200 0.012 0.000 0.891 371 S HN 0.558 nan 8.310 nan 0.000 0.442 372 S N 1.652 117.349 115.700 -0.005 0.000 2.383 372 S HA -0.144 4.325 4.470 -0.002 0.000 0.229 372 S C 1.935 176.524 174.600 -0.019 0.000 1.030 372 S CA 1.660 59.853 58.200 -0.012 0.000 1.002 372 S CB -1.676 61.512 63.200 -0.021 0.000 0.829 372 S HN 0.607 nan 8.310 nan 0.000 0.467 373 T N 2.739 117.278 114.554 -0.025 0.000 2.737 373 T HA 0.147 4.496 4.350 -0.002 0.000 0.265 373 T C 1.766 176.460 174.700 -0.011 0.000 1.038 373 T CA 1.430 63.510 62.100 -0.033 0.000 1.144 373 T CB -0.472 68.370 68.868 -0.043 0.000 0.866 373 T HN 0.393 nan 8.240 nan 0.000 0.434 374 I N 0.757 121.330 120.570 0.005 0.000 2.226 374 I HA -0.178 3.991 4.170 -0.002 0.000 0.245 374 I C 2.845 178.990 176.117 0.048 0.000 1.100 374 I CA 1.230 62.550 61.300 0.033 0.000 1.374 374 I CB -0.379 37.642 38.000 0.036 0.000 1.057 374 I HN 0.144 nan 8.210 nan 0.000 0.413 375 R N 0.459 120.978 120.500 0.031 0.000 2.091 375 R HA -0.202 4.137 4.340 -0.002 0.000 0.238 375 R C 2.508 178.827 176.300 0.031 0.000 1.136 375 R CA 1.959 58.080 56.100 0.035 0.000 0.959 375 R CB -0.234 30.077 30.300 0.019 0.000 0.856 375 R HN 0.200 nan 8.270 nan 0.000 0.437 376 S N 0.209 115.912 115.700 0.005 0.000 2.368 376 S HA -0.061 4.408 4.470 -0.002 0.000 0.224 376 S C 1.955 176.554 174.600 -0.000 0.000 1.029 376 S CA 0.990 59.180 58.200 -0.017 0.000 0.988 376 S CB -0.133 63.033 63.200 -0.057 0.000 0.838 376 S HN 0.308 nan 8.310 nan 0.000 0.462 377 I N 2.074 122.653 120.570 0.015 0.000 2.335 377 I HA -0.143 4.026 4.170 -0.002 0.000 0.251 377 I C 2.209 178.345 176.117 0.032 0.000 1.129 377 I CA 1.366 62.678 61.300 0.019 0.000 1.402 377 I CB -1.506 36.520 38.000 0.044 0.000 1.069 377 I HN 0.490 nan 8.210 nan 0.000 0.424 378 E N 0.526 120.802 120.200 0.125 0.000 2.267 378 E HA -0.250 4.099 4.350 -0.002 0.000 0.197 378 E C 1.999 178.724 176.600 0.207 0.000 0.998 378 E CA 0.739 57.299 56.400 0.268 0.000 0.830 378 E CB -0.178 29.662 29.700 0.233 0.000 0.751 378 E HN 0.636 nan 8.360 nan 0.000 0.491 379 Q N 0.335 120.188 119.800 0.089 0.000 2.226 379 Q HA -0.119 4.220 4.340 -0.002 0.000 0.204 379 Q C 2.318 178.359 176.000 0.067 0.000 0.975 379 Q CA 0.862 56.708 55.803 0.072 0.000 0.866 379 Q CB -0.144 28.609 28.738 0.025 0.000 0.915 379 Q HN 0.153 nan 8.270 nan 0.000 0.440 380 V N 0.192 120.089 119.914 -0.029 0.000 2.720 380 V HA -0.208 3.911 4.120 -0.002 0.000 0.256 380 V C 1.123 177.280 176.094 0.105 0.000 1.082 380 V CA 1.449 63.718 62.300 -0.052 0.000 1.101 380 V CB -0.337 31.365 31.823 -0.202 0.000 0.693 380 V HN 0.290 nan 8.190 nan 0.000 0.479 381 F N 0.453 120.603 119.950 0.333 0.000 2.811 381 F HA 0.246 4.773 4.527 -0.000 0.000 0.301 381 F C 1.276 177.216 175.800 0.234 0.000 1.151 381 F CA 0.093 58.280 58.000 0.312 0.000 1.412 381 F CB -0.252 38.815 39.000 0.112 0.000 1.113 381 F HN 0.055 nan 8.300 nan 0.000 0.579 382 K N 1.550 122.142 120.400 0.321 0.000 2.227 382 K HA 0.377 4.696 4.320 -0.002 0.000 0.280 382 K C -0.208 176.502 176.600 0.184 0.000 1.041 382 K CA -0.351 56.056 56.287 0.201 0.000 0.905 382 K CB 1.255 33.828 32.500 0.122 0.000 1.068 382 K HN 0.048 nan 8.250 nan 0.000 0.470 383 L N 3.236 124.541 121.223 0.136 0.000 2.417 383 L HA 0.244 4.583 4.340 -0.002 0.000 0.268 383 L C 0.334 177.177 176.870 -0.044 0.000 1.158 383 L CA -0.622 54.271 54.840 0.088 0.000 0.819 383 L CB 0.794 42.876 42.059 0.038 0.000 1.112 383 L HN 0.410 nan 8.230 nan 0.000 0.458 384 V N -1.326 118.458 119.914 -0.215 0.000 3.019 384 V HA 0.515 4.634 4.120 -0.002 0.000 0.317 384 V C -0.456 175.331 176.094 -0.512 0.000 1.094 384 V CA -0.639 61.452 62.300 -0.347 0.000 1.000 384 V CB 1.906 33.471 31.823 -0.430 0.000 1.060 384 V HN 0.838 nan 8.190 nan 0.000 0.443 385 D N -0.488 119.747 120.400 -0.275 0.000 2.469 385 D HA 0.299 4.938 4.640 -0.002 0.000 0.215 385 D C 0.246 176.612 176.300 0.110 0.000 1.154 385 D CA 0.062 54.033 54.000 -0.048 0.000 0.832 385 D CB 0.440 41.264 40.800 0.039 0.000 1.008 385 D HN 0.749 nan 8.370 nan 0.000 0.506 386 Q N -0.373 119.411 119.800 -0.027 0.000 2.594 386 Q HA 0.435 4.774 4.340 -0.002 0.000 0.278 386 Q C -0.237 175.786 176.000 0.038 0.000 0.961 386 Q CA -0.214 55.662 55.803 0.123 0.000 0.844 386 Q CB 1.473 30.255 28.738 0.074 0.000 1.475 386 Q HN 0.230 nan 8.270 nan 0.000 0.389 387 G N 1.720 110.583 108.800 0.105 0.000 2.642 387 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.231 387 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.231 387 G C -0.993 173.905 174.900 -0.003 0.000 1.338 387 G CA -0.039 45.076 45.100 0.025 0.000 0.883 387 G HN 0.647 nan 8.290 nan 0.000 0.570 388 E N 0.528 120.670 120.200 -0.098 0.000 2.366 388 E HA 0.513 4.863 4.350 -0.002 0.000 0.266 388 E C 0.700 177.120 176.600 -0.299 0.000 1.051 388 E CA 0.407 56.677 56.400 -0.218 0.000 0.884 388 E CB 1.158 30.731 29.700 -0.212 0.000 1.006 388 E HN 1.936 nan 8.360 nan 0.000 0.417 389 G N 1.214 109.684 108.800 -0.550 0.000 2.334 389 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.315 389 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.315 389 G C -1.458 173.164 174.900 -0.463 0.000 1.284 389 G CA -1.167 43.636 45.100 -0.495 0.000 0.985 389 G HN 0.281 nan 8.290 nan 0.000 0.504 390 F N 0.349 120.266 119.950 -0.056 0.000 2.384 390 F HA 0.726 5.253 4.527 -0.001 0.000 0.338 390 F C 0.397 176.228 175.800 0.051 0.000 1.103 390 F CA -0.088 57.980 58.000 0.114 0.000 1.157 390 F CB 1.113 40.181 39.000 0.113 0.000 1.167 390 F HN 0.410 nan 8.300 nan 0.000 0.529 391 Y N 0.463 120.938 120.300 0.291 0.000 2.534 391 Y HA 0.224 4.773 4.550 -0.001 0.000 0.329 391 Y C 1.268 177.325 175.900 0.263 0.000 1.154 391 Y CA -0.828 57.395 58.100 0.205 0.000 1.192 391 Y CB 1.015 39.558 38.460 0.139 0.000 1.275 391 Y HN 0.511 nan 8.280 nan 0.000 0.491 392 Q N 1.329 121.329 119.800 0.334 0.000 2.135 392 Q HA -0.185 4.154 4.340 -0.002 0.000 0.204 392 Q C 1.118 177.359 176.000 0.402 0.000 0.981 392 Q CA 2.307 58.278 55.803 0.281 0.000 0.856 392 Q CB -0.332 28.511 28.738 0.176 0.000 0.902 392 Q HN 0.781 nan 8.270 nan 0.000 0.425 393 D N -1.986 118.621 120.400 0.345 0.000 2.336 393 D HA 0.084 4.723 4.640 -0.002 0.000 0.229 393 D C 1.071 177.599 176.300 0.380 0.000 1.061 393 D CA 0.837 55.001 54.000 0.272 0.000 0.875 393 D CB -0.249 40.650 40.800 0.166 0.000 0.904 393 D HN 0.419 nan 8.370 nan 0.000 0.525 394 G N -0.532 108.551 108.800 0.471 0.000 2.213 394 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.236 394 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.236 394 G C 0.449 175.534 174.900 0.309 0.000 0.991 394 G CA 0.170 45.561 45.100 0.484 0.000 0.629 394 G HN 0.437 nan 8.290 nan 0.000 0.517 395 S N -0.300 115.575 115.700 0.291 0.000 2.573 395 S HA 0.494 4.963 4.470 -0.002 0.000 0.277 395 S C -0.435 174.245 174.600 0.134 0.000 1.346 395 S CA 0.378 58.582 58.200 0.007 0.000 1.034 395 S CB 1.185 64.316 63.200 -0.114 0.000 0.879 395 S HN 0.843 nan 8.310 nan 0.000 0.528 396 Y N 2.019 122.216 120.300 -0.172 0.000 2.354 396 Y HA 0.525 5.074 4.550 -0.002 0.000 0.330 396 Y C -1.315 174.478 175.900 -0.178 0.000 1.011 396 Y CA -0.854 57.098 58.100 -0.247 0.000 1.099 396 Y CB 0.582 38.705 38.460 -0.562 0.000 1.179 396 Y HN 0.420 nan 8.280 nan 0.000 0.442 397 I N 5.761 125.918 120.570 -0.689 0.000 2.493 397 I HA 0.411 4.580 4.170 -0.002 0.000 0.298 397 I C -0.595 175.126 176.117 -0.660 0.000 0.998 397 I CA -0.393 60.642 61.300 -0.443 0.000 1.137 397 I CB 1.754 39.661 38.000 -0.155 0.000 1.310 397 I HN 0.707 nan 8.210 nan 0.000 0.445 398 D N 2.933 123.143 120.400 -0.316 0.000 2.579 398 D HA 0.317 4.956 4.640 -0.002 0.000 0.257 398 D C -0.434 175.774 176.300 -0.154 0.000 1.176 398 D CA -0.256 53.537 54.000 -0.345 0.000 0.914 398 D CB 1.518 42.020 40.800 -0.498 0.000 1.431 398 D HN 0.651 nan 8.370 nan 0.000 0.454 399 H N 0.680 119.555 119.070 -0.325 0.000 2.677 399 H HA -0.222 4.333 4.556 -0.002 0.000 0.321 399 H C 0.487 175.719 175.328 -0.160 0.000 1.171 399 H CA 0.521 56.417 56.048 -0.254 0.000 1.139 399 H CB -1.076 28.584 29.762 -0.170 0.000 1.515 399 H HN 0.548 nan 8.280 nan 0.000 0.423 400 T N -1.355 113.170 114.554 -0.049 0.000 12.892 400 T HA -0.336 4.013 4.350 -0.002 0.000 0.418 400 T C 0.888 175.571 174.700 -0.029 0.000 1.450 400 T CA 2.018 64.090 62.100 -0.047 0.000 2.382 400 T CB -0.950 67.890 68.868 -0.047 0.000 2.816 400 T HN 0.759 nan 8.240 nan 0.000 0.702 401 N N 0.369 119.059 118.700 -0.016 0.000 2.527 401 N HA 0.396 5.135 4.740 -0.002 0.000 0.279 401 N C -1.082 174.416 175.510 -0.019 0.000 1.571 401 N CA -0.202 52.840 53.050 -0.013 0.000 0.858 401 N CB -0.037 38.457 38.487 0.011 0.000 1.422 401 N HN 0.490 nan 8.380 nan 0.000 0.491 402 V N 0.638 120.537 119.914 -0.025 0.000 2.435 402 V HA 0.800 4.919 4.120 -0.002 0.000 0.290 402 V C 0.581 176.612 176.094 -0.104 0.000 1.030 402 V CA -1.199 61.059 62.300 -0.070 0.000 0.881 402 V CB 1.298 33.083 31.823 -0.063 0.000 0.983 402 V HN 0.442 nan 8.190 nan 0.000 0.445 403 A N 3.869 126.598 122.820 -0.152 0.000 2.522 403 A HA 0.403 4.722 4.320 -0.002 0.000 0.256 403 A C -0.323 177.169 177.584 -0.154 0.000 1.086 403 A CA 0.481 52.436 52.037 -0.136 0.000 0.763 403 A CB -0.407 18.513 19.000 -0.133 0.000 1.024 403 A HN 0.838 nan 8.150 nan 0.000 0.502 404 Y N 1.704 122.004 120.300 -0.000 0.000 2.809 404 Y HA 0.108 4.657 4.550 -0.002 0.000 0.251 404 Y C 1.876 177.828 175.900 0.087 0.000 1.136 404 Y CA 0.102 58.252 58.100 0.084 0.000 1.185 404 Y CB -0.136 38.403 38.460 0.131 0.000 1.260 404 Y HN 0.737 nan 8.280 nan 0.000 0.576 405 T N -1.405 113.220 114.554 0.118 0.000 2.685 405 T HA -0.216 4.133 4.350 -0.002 0.000 0.268 405 T C 2.071 176.714 174.700 -0.095 0.000 1.034 405 T CA 1.882 63.857 62.100 -0.208 0.000 1.149 405 T CB -0.386 68.269 68.868 -0.356 0.000 0.860 405 T HN 0.565 nan 8.240 nan 0.000 0.449 406 G N -0.416 108.384 108.800 -0.000 0.000 3.026 406 G HA2 0.410 4.369 3.960 -0.002 0.000 0.208 406 G HA3 0.410 4.369 3.960 -0.002 0.000 0.208 406 G C 0.907 175.824 174.900 0.029 0.000 1.169 406 G CA 0.660 45.779 45.100 0.031 0.000 0.788 406 G HN 0.624 nan 8.290 nan 0.000 0.533 407 A N -0.333 122.514 122.820 0.046 0.000 1.808 407 A HA 0.494 4.813 4.320 -0.002 0.000 0.190 407 A C 1.443 178.815 177.584 -0.354 0.000 1.822 407 A CA 0.045 52.006 52.037 -0.127 0.000 1.090 407 A CB -0.325 18.664 19.000 -0.018 0.000 1.004 407 A HN 0.079 nan 8.150 nan 0.000 0.602 408 F N 1.623 121.368 119.950 -0.341 0.000 2.325 408 F HA 0.106 4.632 4.527 -0.002 0.000 0.299 408 F C 2.537 178.103 175.800 -0.391 0.000 1.090 408 F CA 1.324 59.105 58.000 -0.364 0.000 1.392 408 F CB -0.149 38.591 39.000 -0.433 0.000 1.053 408 F HN 0.355 nan 8.300 nan 0.000 0.521 409 G N -0.173 108.383 108.800 -0.406 0.000 2.408 409 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.217 409 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.217 409 G C 1.548 176.440 174.900 -0.013 0.000 1.150 409 G CA 0.854 45.613 45.100 -0.569 0.000 0.776 409 G HN 0.225 nan 8.290 nan 0.000 0.542 410 N N 0.531 119.222 118.700 -0.016 0.000 2.043 410 N HA -0.120 4.619 4.740 -0.002 0.000 0.193 410 N C 2.289 177.734 175.510 -0.108 0.000 1.037 410 N CA 1.263 54.270 53.050 -0.071 0.000 0.851 410 N CB -0.746 37.681 38.487 -0.100 0.000 1.027 410 N HN 0.162 nan 8.380 nan 0.000 0.422 411 V N 1.380 121.213 119.914 -0.135 0.000 2.332 411 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 411 V C 2.312 178.390 176.094 -0.026 0.000 1.055 411 V CA 1.200 63.445 62.300 -0.091 0.000 1.038 411 V CB -0.591 31.158 31.823 -0.123 0.000 0.651 411 V HN 0.304 nan 8.190 nan 0.000 0.450 412 L N -0.592 120.608 121.223 -0.037 0.000 1.976 412 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 412 L C 2.325 179.220 176.870 0.043 0.000 1.071 412 L CA 2.103 56.939 54.840 -0.007 0.000 0.746 412 L CB -0.200 41.798 42.059 -0.102 0.000 0.890 412 L HN 0.270 nan 8.230 nan 0.000 0.432 413 I N -0.569 120.019 120.570 0.030 0.000 2.353 413 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 413 I C 2.016 178.132 176.117 -0.001 0.000 1.119 413 I CA 1.663 62.989 61.300 0.043 0.000 1.417 413 I CB -0.076 37.831 38.000 -0.155 0.000 1.078 413 I HN 0.440 nan 8.210 nan 0.000 0.421 414 D N 0.441 120.813 120.400 -0.047 0.000 2.084 414 D HA -0.145 4.494 4.640 -0.002 0.000 0.196 414 D C 2.095 178.411 176.300 0.026 0.000 0.985 414 D CA 1.756 55.736 54.000 -0.034 0.000 0.826 414 D CB -0.367 40.397 40.800 -0.059 0.000 0.978 414 D HN 0.361 nan 8.370 nan 0.000 0.456 415 G N 0.050 108.882 108.800 0.053 0.000 2.403 415 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.216 415 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.216 415 G C 1.557 176.545 174.900 0.147 0.000 1.154 415 G CA 0.733 45.900 45.100 0.110 0.000 0.784 415 G HN 0.346 nan 8.290 nan 0.000 0.538 416 L N 1.958 123.261 121.223 0.134 0.000 2.093 416 L HA -0.003 4.336 4.340 -0.002 0.000 0.208 416 L C 3.051 180.021 176.870 0.168 0.000 1.085 416 L CA 2.327 57.266 54.840 0.164 0.000 0.755 416 L CB -0.503 41.677 42.059 0.201 0.000 0.904 416 L HN 0.313 nan 8.230 nan 0.000 0.435 417 S N -1.838 113.942 115.700 0.132 0.000 2.423 417 S HA -0.209 4.260 4.470 -0.002 0.000 0.231 417 S C 1.858 176.526 174.600 0.113 0.000 1.014 417 S CA 1.020 59.282 58.200 0.102 0.000 0.965 417 S CB -0.509 62.723 63.200 0.053 0.000 0.785 417 S HN 0.640 nan 8.310 nan 0.000 0.495 418 Q N 0.606 120.493 119.800 0.144 0.000 2.062 418 Q HA 0.167 4.506 4.340 -0.002 0.000 0.196 418 Q C 2.261 178.489 176.000 0.381 0.000 0.967 418 Q CA 1.177 57.096 55.803 0.194 0.000 0.832 418 Q CB -0.271 28.572 28.738 0.176 0.000 0.899 418 Q HN 0.538 nan 8.270 nan 0.000 0.442 419 L N 0.467 121.905 121.223 0.359 0.000 2.056 419 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 419 L C 2.318 179.300 176.870 0.186 0.000 1.078 419 L CA 0.722 55.723 54.840 0.268 0.000 0.749 419 L CB -0.394 41.751 42.059 0.143 0.000 0.901 419 L HN 0.268 nan 8.230 nan 0.000 0.433 420 L N -0.191 121.135 121.223 0.171 0.000 2.021 420 L HA -0.233 4.106 4.340 -0.002 0.000 0.215 420 L C -0.154 176.786 176.870 0.116 0.000 1.074 420 L CA 1.800 56.723 54.840 0.139 0.000 0.760 420 L CB -1.891 40.247 42.059 0.131 0.000 0.889 420 L HN 0.235 nan 8.230 nan 0.000 0.433 421 P HA -0.134 nan 4.420 nan 0.000 0.218 421 P C 1.854 179.223 177.300 0.116 0.000 1.148 421 P CA 1.131 64.298 63.100 0.112 0.000 0.822 421 P CB 0.115 31.887 31.700 0.120 0.000 0.784 422 V N -0.658 119.344 119.914 0.147 0.000 2.302 422 V HA -0.172 3.947 4.120 -0.002 0.000 0.243 422 V C 2.333 178.464 176.094 0.062 0.000 1.036 422 V CA 1.367 63.737 62.300 0.117 0.000 1.020 422 V CB -1.007 30.894 31.823 0.129 0.000 0.657 422 V HN 0.026 nan 8.190 nan 0.000 0.453 423 I N 0.084 120.688 120.570 0.056 0.000 2.194 423 I HA -0.282 3.887 4.170 -0.002 0.000 0.246 423 I C 2.545 178.686 176.117 0.041 0.000 1.093 423 I CA 1.357 62.682 61.300 0.042 0.000 1.355 423 I CB -0.390 37.647 38.000 0.062 0.000 1.046 423 I HN 0.343 nan 8.210 nan 0.000 0.413 424 Q N 0.601 120.431 119.800 0.049 0.000 2.500 424 Q HA -0.120 4.219 4.340 -0.002 0.000 0.213 424 Q C 1.538 177.553 176.000 0.025 0.000 0.974 424 Q CA 1.094 56.917 55.803 0.035 0.000 0.918 424 Q CB -0.167 28.593 28.738 0.036 0.000 0.980 424 Q HN 0.527 nan 8.270 nan 0.000 0.505 425 K N 0.314 120.731 120.400 0.028 0.000 2.358 425 K HA 0.066 4.385 4.320 -0.002 0.000 0.200 425 K C 0.739 177.339 176.600 -0.001 0.000 1.030 425 K CA 0.093 56.390 56.287 0.017 0.000 1.097 425 K CB 0.743 33.260 32.500 0.028 0.000 0.862 425 K HN 0.219 nan 8.250 nan 0.000 0.534 426 T N -1.762 112.792 114.554 0.001 0.000 2.814 426 T HA 0.192 4.541 4.350 -0.002 0.000 0.284 426 T C 0.899 175.590 174.700 -0.016 0.000 0.998 426 T CA -0.556 61.536 62.100 -0.014 0.000 0.935 426 T CB 0.969 69.838 68.868 0.001 0.000 1.167 426 T HN -0.117 nan 8.240 nan 0.000 0.545 427 K N 0.198 120.586 120.400 -0.020 0.000 2.487 427 K HA 0.133 4.452 4.320 -0.002 0.000 0.192 427 K C 0.102 176.701 176.600 -0.002 0.000 1.027 427 K CA 0.297 56.575 56.287 -0.016 0.000 1.054 427 K CB -0.243 32.245 32.500 -0.020 0.000 0.824 427 K HN 0.543 nan 8.250 nan 0.000 0.510 428 N N 1.478 120.181 118.700 0.005 0.000 2.644 428 N HA 0.110 4.849 4.740 -0.002 0.000 0.313 428 N C -2.756 172.764 175.510 0.017 0.000 1.863 428 N CA -1.149 51.908 53.050 0.012 0.000 0.918 428 N CB 0.942 39.439 38.487 0.017 0.000 1.320 428 N HN 0.034 nan 8.380 nan 0.000 0.490 429 P HA 0.046 nan 4.420 nan 0.000 0.270 429 P C -0.202 177.106 177.300 0.013 0.000 1.223 429 P CA 0.128 63.236 63.100 0.014 0.000 0.785 429 P CB 1.458 33.161 31.700 0.005 0.000 0.923 430 I N 1.668 122.246 120.570 0.013 0.000 2.365 430 I HA 0.130 4.299 4.170 -0.002 0.000 0.291 430 I C 0.845 176.928 176.117 -0.057 0.000 1.004 430 I CA -0.569 60.729 61.300 -0.004 0.000 1.311 430 I CB 0.367 38.379 38.000 0.020 0.000 1.401 430 I HN 0.192 nan 8.210 nan 0.000 0.491 431 D N 5.799 126.161 120.400 -0.064 0.000 2.506 431 D HA -0.078 4.561 4.640 -0.002 0.000 0.234 431 D C 0.977 177.197 176.300 -0.132 0.000 1.143 431 D CA 0.338 54.291 54.000 -0.077 0.000 0.871 431 D CB 1.064 41.827 40.800 -0.062 0.000 1.190 431 D HN 0.530 nan 8.370 nan 0.000 0.459 432 K N 1.714 122.055 120.400 -0.099 0.000 2.057 432 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 432 K C 0.755 177.278 176.600 -0.129 0.000 1.049 432 K CA 1.113 57.337 56.287 -0.105 0.000 0.931 432 K CB 0.197 32.663 32.500 -0.056 0.000 0.714 432 K HN 0.281 nan 8.250 nan 0.000 0.440 433 D N 0.658 120.997 120.400 -0.102 0.000 2.310 433 D HA -0.104 4.535 4.640 -0.002 0.000 0.212 433 D C 1.475 177.690 176.300 -0.142 0.000 0.965 433 D CA 0.951 54.895 54.000 -0.093 0.000 0.879 433 D CB 0.174 40.938 40.800 -0.059 0.000 0.921 433 D HN 0.322 nan 8.370 nan 0.000 0.510 434 K N -0.163 120.108 120.400 -0.214 0.000 2.137 434 K HA 0.116 4.435 4.320 -0.002 0.000 0.202 434 K C 2.010 178.217 176.600 -0.653 0.000 1.052 434 K CA 0.464 56.575 56.287 -0.294 0.000 0.961 434 K CB 0.046 32.397 32.500 -0.248 0.000 0.741 434 K HN 0.099 nan 8.250 nan 0.000 0.452 435 M N 0.770 119.878 119.600 -0.820 0.000 2.557 435 M HA -0.084 4.395 4.480 -0.002 0.000 0.259 435 M C 1.903 177.868 176.300 -0.558 0.000 1.086 435 M CA 0.814 55.481 55.300 -1.055 0.000 1.096 435 M CB 0.077 32.267 32.600 -0.683 0.000 1.424 435 M HN -0.005 nan 8.290 nan 0.000 0.488 436 Q N 0.790 120.411 119.800 -0.298 0.000 2.181 436 Q HA -0.158 4.181 4.340 -0.002 0.000 0.205 436 Q C 1.944 177.856 176.000 -0.148 0.000 0.980 436 Q CA 2.399 58.163 55.803 -0.065 0.000 0.862 436 Q CB -0.537 28.192 28.738 -0.014 0.000 0.905 436 Q HN 0.629 nan 8.270 nan 0.000 0.429 437 T N -2.437 111.949 114.554 -0.279 0.000 2.929 437 T HA -0.147 4.202 4.350 -0.002 0.000 0.271 437 T C 1.709 175.840 174.700 -0.948 0.000 1.085 437 T CA 1.294 63.170 62.100 -0.374 0.000 1.125 437 T CB -0.266 68.491 68.868 -0.184 0.000 0.874 437 T HN 0.272 nan 8.240 nan 0.000 0.494 438 M N 0.075 118.962 119.600 -1.188 0.000 2.149 438 M HA -0.067 4.412 4.480 -0.002 0.000 0.261 438 M C 1.946 177.777 176.300 -0.782 0.000 1.064 438 M CA 1.798 56.208 55.300 -1.483 0.000 1.102 438 M CB -0.680 31.311 32.600 -1.015 0.000 1.369 438 M HN 0.279 nan 8.290 nan 0.000 0.408 439 Y N -1.287 118.833 120.300 -0.300 0.000 2.352 439 Y HA -0.207 4.342 4.550 -0.002 0.000 0.292 439 Y C 2.580 178.438 175.900 -0.069 0.000 1.136 439 Y CA 1.247 59.271 58.100 -0.126 0.000 1.227 439 Y CB -1.068 37.334 38.460 -0.097 0.000 0.991 439 Y HN 0.364 nan 8.280 nan 0.000 0.545 440 H N -0.657 118.360 119.070 -0.090 0.000 2.357 440 H HA -0.171 4.384 4.556 -0.002 0.000 0.301 440 H C 1.461 176.827 175.328 0.063 0.000 1.082 440 H CA 1.883 57.924 56.048 -0.012 0.000 1.342 440 H CB -0.197 29.549 29.762 -0.025 0.000 1.389 440 H HN 0.303 nan 8.280 nan 0.000 0.511 441 W N 1.182 122.455 121.300 -0.046 0.000 2.355 441 W HA -0.118 4.542 4.660 -0.001 0.000 0.309 441 W C 2.694 179.235 176.519 0.038 0.000 1.206 441 W CA 0.210 57.408 57.345 -0.245 0.000 1.284 441 W CB -1.276 27.872 29.460 -0.520 0.000 1.145 441 W HN 0.182 nan 8.180 nan 0.000 0.502 442 I N 0.461 121.244 120.570 0.355 0.000 2.127 442 I HA -0.321 3.848 4.170 -0.002 0.000 0.241 442 I C 2.118 178.338 176.117 0.171 0.000 1.075 442 I CA 1.850 63.332 61.300 0.303 0.000 1.334 442 I CB -0.640 37.460 38.000 0.167 0.000 1.040 442 I HN -0.114 nan 8.210 nan 0.000 0.405 443 D N 0.587 121.030 120.400 0.070 0.000 2.149 443 D HA -0.102 4.537 4.640 -0.002 0.000 0.201 443 D C 2.159 178.424 176.300 -0.060 0.000 0.972 443 D CA 1.181 55.173 54.000 -0.014 0.000 0.835 443 D CB -0.048 40.727 40.800 -0.042 0.000 0.966 443 D HN 0.364 nan 8.370 nan 0.000 0.476 444 K N 0.062 120.401 120.400 -0.101 0.000 2.242 444 K HA 0.143 4.462 4.320 -0.002 0.000 0.200 444 K C 2.101 178.787 176.600 0.143 0.000 1.050 444 K CA 0.290 56.540 56.287 -0.062 0.000 0.981 444 K CB 0.508 32.845 32.500 -0.271 0.000 0.795 444 K HN -0.096 nan 8.250 nan 0.000 0.477 445 S N 0.297 116.043 115.700 0.077 0.000 2.412 445 S HA 0.086 4.555 4.470 -0.002 0.000 0.223 445 S C 1.593 176.066 174.600 -0.213 0.000 1.048 445 S CA 0.557 58.718 58.200 -0.064 0.000 0.954 445 S CB -0.069 63.031 63.200 -0.166 0.000 0.840 445 S HN 0.085 nan 8.310 nan 0.000 0.503 446 F N 2.032 122.020 119.950 0.063 0.000 2.188 446 F HA 0.303 4.829 4.527 -0.002 0.000 0.289 446 F C 2.620 178.402 175.800 -0.031 0.000 1.082 446 F CA 0.494 58.499 58.000 0.008 0.000 1.282 446 F CB -1.076 37.933 39.000 0.015 0.000 1.060 446 F HN 0.142 nan 8.300 nan 0.000 0.493 447 A N 0.792 123.694 122.820 0.138 0.000 1.903 447 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 447 A C -0.228 177.263 177.584 -0.154 0.000 1.191 447 A CA 2.076 54.096 52.037 -0.029 0.000 0.638 447 A CB -2.116 16.830 19.000 -0.090 0.000 0.823 447 A HN 0.245 nan 8.150 nan 0.000 0.451 448 P HA -0.077 nan 4.420 nan 0.000 0.220 448 P C 0.997 178.357 177.300 0.100 0.000 1.148 448 P CA 0.772 63.740 63.100 -0.220 0.000 0.803 448 P CB -0.103 31.603 31.700 0.010 0.000 0.782 449 L N -1.930 119.339 121.223 0.077 0.000 2.599 449 L HA 0.071 4.410 4.340 -0.002 0.000 0.230 449 L C 0.645 177.467 176.870 -0.080 0.000 1.141 449 L CA 0.071 54.919 54.840 0.015 0.000 0.877 449 L CB -0.405 41.638 42.059 -0.027 0.000 1.009 449 L HN -0.038 nan 8.230 nan 0.000 0.447 450 L N 0.743 121.925 121.223 -0.068 0.000 2.276 450 L HA 0.417 4.756 4.340 -0.002 0.000 0.286 450 L C -0.814 175.955 176.870 -0.169 0.000 1.024 450 L CA -0.394 54.369 54.840 -0.127 0.000 0.826 450 L CB 1.808 43.817 42.059 -0.082 0.000 1.211 450 L HN -0.236 nan 8.230 nan 0.000 0.422 451 V N 3.398 123.151 119.914 -0.267 0.000 2.443 451 V HA 0.314 4.433 4.120 -0.002 0.000 0.293 451 V C 0.077 176.072 176.094 -0.165 0.000 1.021 451 V CA -0.817 61.318 62.300 -0.275 0.000 0.848 451 V CB 1.432 33.050 31.823 -0.341 0.000 0.998 451 V HN 0.851 nan 8.190 nan 0.000 0.424 452 N N 3.975 122.624 118.700 -0.084 0.000 2.727 452 N HA -0.223 4.516 4.740 -0.002 0.000 0.249 452 N C 1.208 176.790 175.510 0.120 0.000 1.048 452 N CA 1.532 54.618 53.050 0.060 0.000 0.714 452 N CB -0.899 37.686 38.487 0.164 0.000 0.959 452 N HN 1.580 nan 8.380 nan 0.000 0.544 453 G N -0.597 108.212 108.800 0.015 0.000 2.179 453 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.260 453 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.260 453 G C -0.201 174.586 174.900 -0.188 0.000 0.977 453 G CA 0.675 45.804 45.100 0.048 0.000 0.641 453 G HN 0.662 nan 8.290 nan 0.000 0.533 454 E N -0.150 119.797 120.200 -0.422 0.000 2.166 454 E HA 0.605 4.954 4.350 -0.002 0.000 0.275 454 E C -0.449 175.938 176.600 -0.356 0.000 0.941 454 E CA -1.090 54.944 56.400 -0.612 0.000 0.784 454 E CB 0.931 30.224 29.700 -0.678 0.000 1.115 454 E HN 0.201 nan 8.360 nan 0.000 0.399 455 L N 5.633 126.706 121.223 -0.251 0.000 2.260 455 L HA 0.303 4.642 4.340 -0.002 0.000 0.289 455 L C -0.286 176.469 176.870 -0.191 0.000 1.057 455 L CA 0.020 54.754 54.840 -0.176 0.000 0.811 455 L CB 0.683 42.683 42.059 -0.099 0.000 1.184 455 L HN 0.731 nan 8.230 nan 0.000 0.429 456 M N 4.585 124.033 119.600 -0.254 0.000 2.409 456 M HA -0.068 4.411 4.480 -0.002 0.000 0.376 456 M C 0.790 176.944 176.300 -0.243 0.000 1.631 456 M CA 0.175 55.306 55.300 -0.281 0.000 0.987 456 M CB 0.042 32.475 32.600 -0.279 0.000 2.090 456 M HN 0.584 nan 8.290 nan 0.000 0.474 457 D N 3.424 123.674 120.400 -0.249 0.000 2.228 457 D HA -0.185 4.454 4.640 -0.002 0.000 0.203 457 D C 1.868 178.042 176.300 -0.210 0.000 0.988 457 D CA 1.525 55.442 54.000 -0.139 0.000 0.864 457 D CB -0.129 40.780 40.800 0.182 0.000 0.928 457 D HN 0.739 nan 8.370 nan 0.000 0.469 458 M N -0.073 119.286 119.600 -0.401 0.000 2.539 458 M HA -0.038 4.441 4.480 -0.002 0.000 0.261 458 M C 1.517 177.715 176.300 -0.170 0.000 1.069 458 M CA 1.346 56.517 55.300 -0.214 0.000 1.081 458 M CB -0.076 32.397 32.600 -0.212 0.000 1.412 458 M HN -0.086 nan 8.290 nan 0.000 0.482 459 S N -0.248 115.344 115.700 -0.180 0.000 2.539 459 S HA 0.254 4.723 4.470 -0.002 0.000 0.221 459 S C 1.421 175.962 174.600 -0.097 0.000 0.987 459 S CA -0.750 57.359 58.200 -0.152 0.000 0.929 459 S CB 0.003 63.108 63.200 -0.158 0.000 0.832 459 S HN 0.641 nan 8.310 nan 0.000 0.492 460 R N 1.336 121.771 120.500 -0.109 0.000 2.359 460 R HA 0.347 4.686 4.340 -0.002 0.000 0.231 460 R C 1.615 177.897 176.300 -0.030 0.000 0.913 460 R CA 0.284 56.365 56.100 -0.031 0.000 1.075 460 R CB -0.212 30.052 30.300 -0.059 0.000 1.087 460 R HN 0.489 nan 8.270 nan 0.000 0.515 461 G N 3.037 111.659 108.800 -0.297 0.000 2.614 461 G HA2 -0.449 3.510 3.960 -0.002 0.000 0.303 461 G HA3 -0.449 3.510 3.960 -0.002 0.000 0.303 461 G C 0.690 175.497 174.900 -0.154 0.000 1.270 461 G CA 0.772 45.605 45.100 -0.444 0.000 0.988 461 G HN 0.525 nan 8.290 nan 0.000 0.551 462 R N 0.019 120.529 120.500 0.017 0.000 2.316 462 R HA 0.236 4.575 4.340 -0.002 0.000 0.202 462 R C 2.234 178.507 176.300 -0.045 0.000 1.029 462 R CA 1.761 57.857 56.100 -0.007 0.000 1.018 462 R CB -0.316 30.029 30.300 0.077 0.000 0.888 462 R HN 0.291 nan 8.270 nan 0.000 0.471 463 S N 1.835 117.518 115.700 -0.027 0.000 2.507 463 S HA -0.036 4.433 4.470 -0.002 0.000 0.235 463 S C 1.840 176.377 174.600 -0.106 0.000 0.988 463 S CA 1.120 59.275 58.200 -0.075 0.000 0.944 463 S CB -0.329 62.825 63.200 -0.077 0.000 0.762 463 S HN 0.584 nan 8.310 nan 0.000 0.526 464 I N 0.735 121.179 120.570 -0.209 0.000 2.756 464 I HA -0.050 4.119 4.170 -0.002 0.000 0.262 464 I C 1.733 177.749 176.117 -0.167 0.000 1.225 464 I CA 1.190 62.270 61.300 -0.367 0.000 1.472 464 I CB -0.551 36.846 38.000 -1.006 0.000 1.094 464 I HN 0.212 nan 8.210 nan 0.000 0.454 465 S N 0.566 116.231 115.700 -0.058 0.000 2.671 465 S HA 0.245 4.714 4.470 -0.002 0.000 0.220 465 S C 0.664 175.445 174.600 0.301 0.000 0.951 465 S CA -0.608 57.707 58.200 0.192 0.000 0.932 465 S CB -0.334 62.892 63.200 0.045 0.000 0.777 465 S HN 0.481 nan 8.310 nan 0.000 0.508 466 R N 0.609 121.155 120.500 0.077 0.000 2.295 466 R HA 0.606 4.945 4.340 -0.002 0.000 0.324 466 R C 1.088 177.016 176.300 -0.620 0.000 0.968 466 R CA 0.095 56.080 56.100 -0.192 0.000 0.837 466 R CB 1.137 31.337 30.300 -0.168 0.000 1.133 466 R HN 0.254 nan 8.270 nan 0.000 0.450 467 A N 3.106 125.178 122.820 -1.246 0.000 1.972 467 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 467 A C 1.526 178.689 177.584 -0.702 0.000 1.169 467 A CA 1.670 52.632 52.037 -1.793 0.000 0.635 467 A CB -0.329 17.529 19.000 -1.903 0.000 0.810 467 A HN 0.823 nan 8.150 nan 0.000 0.446 468 N N -0.796 117.639 118.700 -0.441 0.000 2.383 468 N HA 0.052 4.791 4.740 -0.002 0.000 0.192 468 N C -0.057 175.351 175.510 -0.169 0.000 1.141 468 N CA 0.902 53.811 53.050 -0.235 0.000 0.851 468 N CB -0.076 38.302 38.487 -0.181 0.000 0.976 468 N HN 0.125 nan 8.380 nan 0.000 0.465 469 S N 0.020 115.612 115.700 -0.180 0.000 2.740 469 S HA 0.181 4.650 4.470 -0.002 0.000 0.244 469 S C -0.208 174.370 174.600 -0.037 0.000 1.101 469 S CA -0.683 57.450 58.200 -0.113 0.000 1.123 469 S CB 0.605 63.731 63.200 -0.123 0.000 1.012 469 S HN 0.277 nan 8.310 nan 0.000 0.491 470 E N 0.603 120.813 120.200 0.015 0.000 2.410 470 E HA 0.215 4.564 4.350 -0.002 0.000 0.255 470 E C 1.621 178.280 176.600 0.097 0.000 1.194 470 E CA 0.037 56.537 56.400 0.166 0.000 0.955 470 E CB 0.319 30.182 29.700 0.272 0.000 0.988 470 E HN 0.359 nan 8.360 nan 0.000 0.461 471 G N 0.930 109.836 108.800 0.176 0.000 2.624 471 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.221 471 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.221 471 G C 1.115 175.965 174.900 -0.084 0.000 1.169 471 G CA 1.118 46.252 45.100 0.057 0.000 0.771 471 G HN 0.606 nan 8.290 nan 0.000 0.598 472 H N -0.402 118.632 119.070 -0.060 0.000 2.428 472 H HA 0.027 4.582 4.556 -0.002 0.000 0.296 472 H C 2.820 177.855 175.328 -0.488 0.000 1.062 472 H CA 1.121 57.051 56.048 -0.196 0.000 1.350 472 H CB 0.026 29.709 29.762 -0.132 0.000 1.403 472 H HN 0.281 nan 8.280 nan 0.000 0.533 473 V N 1.149 120.773 119.914 -0.483 0.000 2.323 473 V HA -0.193 3.926 4.120 -0.002 0.000 0.244 473 V C 2.872 178.876 176.094 -0.150 0.000 1.041 473 V CA 1.467 63.520 62.300 -0.412 0.000 1.025 473 V CB -0.960 30.698 31.823 -0.275 0.000 0.656 473 V HN 0.419 nan 8.190 nan 0.000 0.451 474 A N 0.249 122.996 122.820 -0.120 0.000 1.940 474 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 474 A C 2.423 179.958 177.584 -0.081 0.000 1.176 474 A CA 2.154 54.137 52.037 -0.089 0.000 0.631 474 A CB -0.825 18.130 19.000 -0.075 0.000 0.814 474 A HN 0.595 nan 8.150 nan 0.000 0.446 475 A N -0.475 122.293 122.820 -0.087 0.000 1.940 475 A HA -0.043 4.276 4.320 -0.002 0.000 0.219 475 A C 2.164 179.715 177.584 -0.056 0.000 1.176 475 A CA 1.846 53.838 52.037 -0.075 0.000 0.631 475 A CB -0.907 18.041 19.000 -0.088 0.000 0.814 475 A HN 0.472 nan 8.150 nan 0.000 0.446 476 V N 0.128 120.028 119.914 -0.022 0.000 2.490 476 V HA -0.264 3.855 4.120 -0.002 0.000 0.250 476 V C 2.288 178.352 176.094 -0.050 0.000 1.061 476 V CA 2.080 64.376 62.300 -0.006 0.000 1.064 476 V CB -0.906 30.960 31.823 0.071 0.000 0.670 476 V HN 0.626 nan 8.190 nan 0.000 0.461 477 E N 0.076 120.236 120.200 -0.066 0.000 2.085 477 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 477 E C 2.260 178.779 176.600 -0.134 0.000 0.994 477 E CA 1.604 57.950 56.400 -0.090 0.000 0.801 477 E CB -0.189 29.451 29.700 -0.099 0.000 0.743 477 E HN 0.508 nan 8.360 nan 0.000 0.453 478 V N 1.366 121.181 119.914 -0.165 0.000 2.323 478 V HA -0.219 3.900 4.120 -0.002 0.000 0.244 478 V C 2.343 178.308 176.094 -0.215 0.000 1.041 478 V CA 1.274 63.404 62.300 -0.284 0.000 1.025 478 V CB -0.440 31.210 31.823 -0.288 0.000 0.656 478 V HN 0.228 nan 8.190 nan 0.000 0.451 479 L N 0.671 121.814 121.223 -0.133 0.000 2.042 479 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 479 L C 2.858 179.692 176.870 -0.060 0.000 1.076 479 L CA 2.247 57.029 54.840 -0.097 0.000 0.749 479 L CB -0.776 41.234 42.059 -0.082 0.000 0.893 479 L HN 0.442 nan 8.230 nan 0.000 0.432 480 R N 0.276 120.745 120.500 -0.052 0.000 2.115 480 R HA -0.070 4.269 4.340 -0.002 0.000 0.230 480 R C 2.153 178.444 176.300 -0.014 0.000 1.111 480 R CA 1.341 57.434 56.100 -0.012 0.000 0.976 480 R CB -0.984 29.296 30.300 -0.033 0.000 0.870 480 R HN 0.280 nan 8.270 nan 0.000 0.445 481 G N 1.947 110.708 108.800 -0.064 0.000 2.402 481 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.216 481 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.216 481 G C 1.552 176.430 174.900 -0.037 0.000 1.162 481 G CA 0.732 45.794 45.100 -0.063 0.000 0.777 481 G HN 0.221 nan 8.290 nan 0.000 0.539 482 I N -0.301 120.233 120.570 -0.059 0.000 2.226 482 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 482 I C 2.454 178.616 176.117 0.075 0.000 1.100 482 I CA 1.340 62.631 61.300 -0.015 0.000 1.374 482 I CB -0.434 37.540 38.000 -0.044 0.000 1.057 482 I HN 0.284 nan 8.210 nan 0.000 0.413 483 H N 1.077 120.117 119.070 -0.049 0.000 2.387 483 H HA -0.119 4.436 4.556 -0.002 0.000 0.299 483 H C 2.489 177.803 175.328 -0.024 0.000 1.090 483 H CA 1.104 57.130 56.048 -0.036 0.000 1.332 483 H CB 0.255 29.985 29.762 -0.053 0.000 1.386 483 H HN 0.211 nan 8.280 nan 0.000 0.516 484 R N 0.044 120.563 120.500 0.031 0.000 2.075 484 R HA -0.089 4.250 4.340 -0.002 0.000 0.232 484 R C 2.435 178.741 176.300 0.010 0.000 1.126 484 R CA 1.368 57.449 56.100 -0.032 0.000 0.963 484 R CB -0.049 30.241 30.300 -0.018 0.000 0.858 484 R HN 0.370 nan 8.270 nan 0.000 0.435 485 I N 0.592 121.184 120.570 0.037 0.000 2.286 485 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 485 I C 2.567 178.739 176.117 0.092 0.000 1.115 485 I CA 1.136 62.464 61.300 0.045 0.000 1.392 485 I CB -0.389 37.617 38.000 0.009 0.000 1.065 485 I HN 0.200 nan 8.210 nan 0.000 0.418 486 A N 0.432 123.319 122.820 0.111 0.000 1.902 486 A HA -0.302 4.017 4.320 -0.002 0.000 0.217 486 A C 1.996 179.629 177.584 0.082 0.000 1.181 486 A CA 2.309 54.422 52.037 0.126 0.000 0.623 486 A CB -0.711 18.391 19.000 0.171 0.000 0.818 486 A HN 0.440 nan 8.150 nan 0.000 0.443 487 D N -0.103 120.319 120.400 0.037 0.000 2.218 487 D HA -0.148 4.491 4.640 -0.002 0.000 0.204 487 D C 1.925 178.231 176.300 0.009 0.000 0.976 487 D CA 1.626 55.618 54.000 -0.014 0.000 0.853 487 D CB -0.202 40.539 40.800 -0.099 0.000 0.939 487 D HN 0.620 nan 8.370 nan 0.000 0.481 488 M N -1.731 117.886 119.600 0.030 0.000 2.428 488 M HA 0.287 4.766 4.480 -0.002 0.000 0.239 488 M C 0.275 176.609 176.300 0.056 0.000 1.121 488 M CA -0.200 55.123 55.300 0.038 0.000 1.019 488 M CB 0.797 33.422 32.600 0.041 0.000 1.485 488 M HN -0.289 nan 8.290 nan 0.000 0.484 489 S N 1.525 117.268 115.700 0.072 0.000 2.719 489 S HA 0.511 4.980 4.470 -0.002 0.000 0.285 489 S C -0.205 174.413 174.600 0.030 0.000 1.137 489 S CA -0.820 57.427 58.200 0.078 0.000 1.012 489 S CB 1.049 64.320 63.200 0.118 0.000 1.134 489 S HN 0.574 nan 8.310 nan 0.000 0.544 490 E N -1.027 119.174 120.200 0.001 0.000 2.429 490 E HA 0.614 4.963 4.350 -0.002 0.000 0.276 490 E C 0.323 176.904 176.600 -0.031 0.000 0.953 490 E CA -0.980 55.413 56.400 -0.011 0.000 0.787 490 E CB 0.867 30.560 29.700 -0.012 0.000 1.307 490 E HN 0.762 nan 8.360 nan 0.000 0.458 491 G N 1.936 110.722 108.800 -0.023 0.000 2.614 491 G HA2 -0.452 3.507 3.960 -0.002 0.000 0.303 491 G HA3 -0.452 3.507 3.960 -0.002 0.000 0.303 491 G C 0.872 175.751 174.900 -0.036 0.000 1.270 491 G CA 0.707 45.790 45.100 -0.029 0.000 0.988 491 G HN 0.767 nan 8.290 nan 0.000 0.551 492 E N -0.024 120.148 120.200 -0.047 0.000 2.097 492 E HA -0.159 4.190 4.350 -0.002 0.000 0.196 492 E C 2.729 179.288 176.600 -0.069 0.000 1.000 492 E CA 2.478 58.847 56.400 -0.051 0.000 0.804 492 E CB -0.809 28.858 29.700 -0.056 0.000 0.740 492 E HN 0.575 nan 8.360 nan 0.000 0.454 493 T N 1.133 115.622 114.554 -0.108 0.000 2.684 493 T HA -0.190 4.159 4.350 -0.002 0.000 0.267 493 T C 1.934 176.594 174.700 -0.068 0.000 1.036 493 T CA 1.941 63.946 62.100 -0.158 0.000 1.148 493 T CB -0.214 68.478 68.868 -0.293 0.000 0.863 493 T HN 0.240 nan 8.240 nan 0.000 0.436 494 K N 0.741 121.122 120.400 -0.032 0.000 2.026 494 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 494 K C 2.438 179.047 176.600 0.016 0.000 1.048 494 K CA 1.397 57.693 56.287 0.015 0.000 0.929 494 K CB -0.115 32.396 32.500 0.018 0.000 0.713 494 K HN 0.381 nan 8.250 nan 0.000 0.439 495 Q N 0.288 120.087 119.800 -0.002 0.000 2.030 495 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 495 Q C 2.245 178.242 176.000 -0.004 0.000 0.986 495 Q CA 2.306 58.109 55.803 -0.001 0.000 0.843 495 Q CB -0.276 28.457 28.738 -0.009 0.000 0.904 495 Q HN 0.438 nan 8.270 nan 0.000 0.420 496 R N 0.576 121.068 120.500 -0.014 0.000 2.092 496 R HA -0.111 4.228 4.340 -0.002 0.000 0.231 496 R C 2.052 178.349 176.300 -0.005 0.000 1.119 496 R CA 1.309 57.401 56.100 -0.014 0.000 0.970 496 R CB -0.544 29.741 30.300 -0.026 0.000 0.864 496 R HN 0.208 nan 8.270 nan 0.000 0.440 497 L N 0.818 122.048 121.223 0.011 0.000 2.093 497 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 497 L C 2.751 179.621 176.870 0.000 0.000 1.085 497 L CA 1.422 56.278 54.840 0.028 0.000 0.755 497 L CB -0.467 41.640 42.059 0.079 0.000 0.904 497 L HN 0.344 nan 8.230 nan 0.000 0.435 498 Q N -0.572 119.232 119.800 0.007 0.000 2.084 498 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 498 Q C 2.439 178.398 176.000 -0.068 0.000 0.978 498 Q CA 1.774 57.558 55.803 -0.031 0.000 0.844 498 Q CB -0.075 28.674 28.738 0.019 0.000 0.898 498 Q HN 0.394 nan 8.270 nan 0.000 0.426 499 S N 0.942 116.621 115.700 -0.035 0.000 2.382 499 S HA -0.134 4.335 4.470 -0.002 0.000 0.228 499 S C 1.803 176.378 174.600 -0.042 0.000 1.027 499 S CA 0.840 59.020 58.200 -0.033 0.000 0.991 499 S CB -0.221 62.969 63.200 -0.016 0.000 0.823 499 S HN 0.246 nan 8.310 nan 0.000 0.469 500 L N 1.874 123.073 121.223 -0.041 0.000 2.017 500 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 500 L C 2.160 178.989 176.870 -0.069 0.000 1.073 500 L CA 1.670 56.484 54.840 -0.043 0.000 0.745 500 L CB -0.758 41.283 42.059 -0.030 0.000 0.894 500 L HN 0.127 nan 8.230 nan 0.000 0.432 501 V N -0.086 119.764 119.914 -0.107 0.000 2.343 501 V HA -0.306 3.813 4.120 -0.002 0.000 0.247 501 V C 2.649 178.651 176.094 -0.153 0.000 1.051 501 V CA 2.135 64.339 62.300 -0.160 0.000 1.036 501 V CB -0.772 30.871 31.823 -0.299 0.000 0.654 501 V HN 0.525 nan 8.190 nan 0.000 0.451 502 K N -0.295 120.019 120.400 -0.143 0.000 2.032 502 K HA -0.232 4.087 4.320 -0.002 0.000 0.209 502 K C 2.383 178.949 176.600 -0.056 0.000 1.048 502 K CA 2.096 58.323 56.287 -0.101 0.000 0.927 502 K CB -0.447 32.009 32.500 -0.074 0.000 0.712 502 K HN 0.441 nan 8.250 nan 0.000 0.441 503 T N 0.539 115.069 114.554 -0.040 0.000 2.821 503 T HA -0.058 4.291 4.350 -0.002 0.000 0.267 503 T C 1.801 176.491 174.700 -0.016 0.000 1.046 503 T CA 1.247 63.337 62.100 -0.016 0.000 1.139 503 T CB -0.134 68.732 68.868 -0.004 0.000 0.871 503 T HN 0.222 nan 8.240 nan 0.000 0.454 504 I N 0.496 121.045 120.570 -0.035 0.000 2.202 504 I HA -0.124 4.045 4.170 -0.002 0.000 0.242 504 I C 2.502 178.614 176.117 -0.009 0.000 1.091 504 I CA 0.953 62.234 61.300 -0.031 0.000 1.368 504 I CB -0.373 37.597 38.000 -0.050 0.000 1.058 504 I HN 0.127 nan 8.210 nan 0.000 0.410 505 V N 0.511 120.406 119.914 -0.031 0.000 2.343 505 V HA -0.299 3.820 4.120 -0.002 0.000 0.247 505 V C 2.335 178.433 176.094 0.006 0.000 1.051 505 V CA 1.822 64.107 62.300 -0.024 0.000 1.036 505 V CB -0.718 31.053 31.823 -0.087 0.000 0.654 505 V HN 0.492 nan 8.190 nan 0.000 0.451 506 Q N 0.140 119.942 119.800 0.002 0.000 2.369 506 Q HA -0.111 4.228 4.340 -0.002 0.000 0.206 506 Q C 2.289 178.316 176.000 0.045 0.000 0.963 506 Q CA 1.489 57.305 55.803 0.022 0.000 0.894 506 Q CB -0.170 28.578 28.738 0.016 0.000 0.965 506 Q HN 0.808 nan 8.270 nan 0.000 0.475 507 S N -0.218 115.512 115.700 0.050 0.000 2.527 507 S HA -0.044 4.425 4.470 -0.002 0.000 0.222 507 S C 0.606 175.273 174.600 0.111 0.000 0.985 507 S CA -0.009 58.235 58.200 0.073 0.000 0.921 507 S CB 0.215 63.450 63.200 0.058 0.000 0.772 507 S HN 0.084 nan 8.310 nan 0.000 0.529 508 D N 2.721 123.194 120.400 0.122 0.000 2.422 508 D HA 0.269 4.908 4.640 -0.002 0.000 0.227 508 D C 0.816 177.204 176.300 0.146 0.000 1.190 508 D CA 0.006 54.119 54.000 0.190 0.000 0.905 508 D CB 1.140 42.085 40.800 0.243 0.000 1.034 508 D HN 0.379 nan 8.370 nan 0.000 0.507 509 S N 2.735 118.527 115.700 0.153 0.000 2.575 509 S HA -0.073 4.396 4.470 -0.002 0.000 0.215 509 S C 1.408 176.087 174.600 0.132 0.000 0.966 509 S CA -0.254 58.016 58.200 0.116 0.000 0.911 509 S CB -0.154 63.111 63.200 0.108 0.000 0.780 509 S HN 0.565 nan 8.310 nan 0.000 0.514 510 Y N 1.108 121.408 120.300 -0.001 0.000 2.464 510 Y HA 0.406 4.955 4.550 -0.002 0.000 0.288 510 Y C 0.172 176.057 175.900 -0.025 0.000 1.133 510 Y CA -0.499 57.564 58.100 -0.062 0.000 1.223 510 Y CB 0.107 38.451 38.460 -0.193 0.000 1.187 510 Y HN 0.296 nan 8.280 nan 0.000 0.539 511 Y N 1.962 122.025 120.300 -0.395 0.000 2.352 511 Y HA 0.368 4.917 4.550 -0.002 0.000 0.339 511 Y C -0.915 174.903 175.900 -0.137 0.000 0.992 511 Y CA -1.947 55.920 58.100 -0.389 0.000 1.100 511 Y CB 0.771 39.093 38.460 -0.230 0.000 1.192 511 Y HN 0.057 nan 8.280 nan 0.000 0.458 512 D N 5.066 125.027 120.400 -0.731 0.000 2.352 512 D HA 0.012 4.651 4.640 -0.002 0.000 0.245 512 D C 0.990 176.887 176.300 -0.671 0.000 1.224 512 D CA 0.304 54.010 54.000 -0.491 0.000 0.879 512 D CB 1.341 41.948 40.800 -0.322 0.000 1.057 512 D HN 0.585 nan 8.370 nan 0.000 0.491 513 V N 5.196 124.895 119.914 -0.358 0.000 2.370 513 V HA -0.287 3.832 4.120 -0.002 0.000 0.252 513 V C 1.700 177.598 176.094 -0.328 0.000 1.068 513 V CA 1.794 63.917 62.300 -0.296 0.000 1.061 513 V CB -0.667 30.954 31.823 -0.336 0.000 0.656 513 V HN 0.568 nan 8.190 nan 0.000 0.455 514 F N 0.519 120.381 119.950 -0.146 0.000 2.333 514 F HA -0.091 4.435 4.527 -0.002 0.000 0.300 514 F C 2.295 178.035 175.800 -0.101 0.000 1.083 514 F CA 1.572 59.516 58.000 -0.093 0.000 1.395 514 F CB -0.523 38.431 39.000 -0.076 0.000 1.056 514 F HN 0.158 nan 8.300 nan 0.000 0.529 515 K N -0.443 119.919 120.400 -0.063 0.000 2.360 515 K HA -0.170 4.149 4.320 -0.002 0.000 0.201 515 K C 0.842 177.481 176.600 0.065 0.000 1.046 515 K CA 1.101 57.360 56.287 -0.047 0.000 0.945 515 K CB -0.224 32.155 32.500 -0.201 0.000 0.750 515 K HN 0.100 nan 8.250 nan 0.000 0.464 516 N N 0.331 119.080 118.700 0.083 0.000 2.365 516 N HA 0.140 4.879 4.740 -0.002 0.000 0.257 516 N C -1.346 174.182 175.510 0.029 0.000 1.287 516 N CA -0.064 53.041 53.050 0.093 0.000 0.882 516 N CB 0.530 39.116 38.487 0.166 0.000 1.250 516 N HN -0.054 nan 8.380 nan 0.000 0.507 517 L N 1.344 122.581 121.223 0.024 0.000 2.301 517 L HA 0.413 4.752 4.340 -0.002 0.000 0.278 517 L C 0.457 177.335 176.870 0.013 0.000 1.022 517 L CA -0.492 54.355 54.840 0.011 0.000 0.854 517 L CB 1.164 43.242 42.059 0.032 0.000 1.226 517 L HN -0.150 nan 8.230 nan 0.000 0.429 518 K N 1.537 121.914 120.400 -0.038 0.000 2.500 518 K HA 0.198 4.517 4.320 -0.002 0.000 0.206 518 K C 0.381 176.879 176.600 -0.170 0.000 1.034 518 K CA -0.013 56.224 56.287 -0.083 0.000 1.179 518 K CB 0.306 32.759 32.500 -0.078 0.000 0.884 518 K HN 0.612 nan 8.250 nan 0.000 0.493 519 T N -3.846 110.602 114.554 -0.177 0.000 2.900 519 T HA 0.362 4.712 4.350 -0.002 0.000 0.303 519 T C 0.591 175.172 174.700 -0.198 0.000 1.142 519 T CA -0.719 61.212 62.100 -0.282 0.000 1.007 519 T CB 0.725 69.484 68.868 -0.181 0.000 1.156 519 T HN -0.073 nan 8.240 nan 0.000 0.490 520 Y N 0.698 121.057 120.300 0.098 0.000 2.293 520 Y HA 0.108 4.657 4.550 -0.002 0.000 0.291 520 Y C 2.561 178.486 175.900 0.041 0.000 1.137 520 Y CA 0.998 59.175 58.100 0.129 0.000 1.202 520 Y CB -0.511 38.092 38.460 0.237 0.000 0.990 520 Y HN 0.606 nan 8.280 nan 0.000 0.537 521 K N 0.680 121.132 120.400 0.086 0.000 2.097 521 K HA -0.128 4.191 4.320 -0.002 0.000 0.205 521 K C 1.420 177.939 176.600 -0.134 0.000 1.050 521 K CA 1.707 57.874 56.287 -0.201 0.000 0.938 521 K CB -0.398 31.942 32.500 -0.266 0.000 0.718 521 K HN 0.170 nan 8.250 nan 0.000 0.442 522 D N 0.182 120.543 120.400 -0.064 0.000 2.117 522 D HA -0.116 4.523 4.640 -0.002 0.000 0.198 522 D C 1.971 178.294 176.300 0.038 0.000 0.982 522 D CA 1.241 55.214 54.000 -0.044 0.000 0.828 522 D CB -0.033 40.744 40.800 -0.039 0.000 0.967 522 D HN 0.266 nan 8.370 nan 0.000 0.464 523 I N 0.576 121.216 120.570 0.117 0.000 2.179 523 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 523 I C 2.616 178.871 176.117 0.230 0.000 1.088 523 I CA 0.788 62.253 61.300 0.275 0.000 1.357 523 I CB -0.241 37.927 38.000 0.281 0.000 1.051 523 I HN -0.061 nan 8.210 nan 0.000 0.409 524 S N 1.074 116.832 115.700 0.097 0.000 2.359 524 S HA -0.162 4.307 4.470 -0.002 0.000 0.224 524 S C 2.099 176.706 174.600 0.012 0.000 1.035 524 S CA 1.373 59.590 58.200 0.027 0.000 1.018 524 S CB -0.353 62.804 63.200 -0.072 0.000 0.876 524 S HN 0.305 nan 8.310 nan 0.000 0.448 525 L N 0.366 121.551 121.223 -0.062 0.000 2.012 525 L HA -0.139 4.200 4.340 -0.002 0.000 0.210 525 L C 2.726 179.695 176.870 0.164 0.000 1.073 525 L CA 1.777 56.539 54.840 -0.130 0.000 0.748 525 L CB -0.467 41.321 42.059 -0.451 0.000 0.891 525 L HN 0.414 nan 8.230 nan 0.000 0.431 526 M N -0.372 119.362 119.600 0.223 0.000 2.159 526 M HA -0.211 4.268 4.480 -0.002 0.000 0.263 526 M C 2.216 178.654 176.300 0.230 0.000 1.063 526 M CA 1.799 57.239 55.300 0.232 0.000 1.110 526 M CB -0.316 32.268 32.600 -0.026 0.000 1.374 526 M HN 0.140 nan 8.290 nan 0.000 0.411 527 Q N -0.793 119.181 119.800 0.290 0.000 2.079 527 Q HA -0.145 4.194 4.340 -0.002 0.000 0.200 527 Q C 2.112 178.192 176.000 0.133 0.000 0.974 527 Q CA 2.083 58.029 55.803 0.239 0.000 0.840 527 Q CB -0.360 28.470 28.738 0.153 0.000 0.898 527 Q HN 0.762 nan 8.270 nan 0.000 0.430 528 S N 1.094 116.858 115.700 0.107 0.000 2.368 528 S HA -0.163 4.306 4.470 -0.002 0.000 0.225 528 S C 1.947 176.598 174.600 0.085 0.000 1.030 528 S CA 0.916 59.160 58.200 0.073 0.000 0.999 528 S CB -0.629 62.599 63.200 0.047 0.000 0.844 528 S HN 0.437 nan 8.310 nan 0.000 0.459 529 L N 1.016 122.318 121.223 0.131 0.000 1.989 529 L HA -0.035 4.304 4.340 -0.002 0.000 0.211 529 L C 2.461 179.354 176.870 0.038 0.000 1.071 529 L CA 1.638 56.532 54.840 0.091 0.000 0.749 529 L CB -0.418 41.673 42.059 0.053 0.000 0.890 529 L HN 0.332 nan 8.230 nan 0.000 0.431 530 L N -0.080 121.173 121.223 0.050 0.000 2.131 530 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 530 L C 2.589 179.484 176.870 0.042 0.000 1.092 530 L CA 1.411 56.276 54.840 0.042 0.000 0.759 530 L CB -0.514 41.592 42.059 0.078 0.000 0.903 530 L HN 0.500 nan 8.230 nan 0.000 0.435 531 S N -2.849 112.880 115.700 0.048 0.000 2.535 531 S HA -0.008 4.462 4.470 -0.002 0.000 0.214 531 S C 0.677 175.293 174.600 0.025 0.000 0.980 531 S CA -0.396 57.824 58.200 0.034 0.000 0.907 531 S CB -0.146 63.073 63.200 0.031 0.000 0.790 531 S HN 0.219 nan 8.310 nan 0.000 0.510 532 D N 2.172 122.589 120.400 0.028 0.000 2.352 532 D HA 0.509 5.148 4.640 -0.002 0.000 0.245 532 D C 1.088 177.398 176.300 0.016 0.000 1.224 532 D CA 0.039 54.053 54.000 0.022 0.000 0.879 532 D CB 1.179 41.995 40.800 0.027 0.000 1.057 532 D HN 0.209 nan 8.370 nan 0.000 0.491 533 A N 3.264 126.092 122.820 0.013 0.000 2.125 533 A HA -0.010 4.309 4.320 -0.002 0.000 0.219 533 A C 1.999 179.588 177.584 0.009 0.000 1.156 533 A CA 1.343 53.387 52.037 0.011 0.000 0.671 533 A CB -0.328 18.677 19.000 0.009 0.000 0.794 533 A HN 0.606 nan 8.150 nan 0.000 0.459 534 G N -0.978 107.828 108.800 0.010 0.000 2.534 534 G HA2 0.215 4.174 3.960 -0.002 0.000 0.217 534 G HA3 0.215 4.174 3.960 -0.002 0.000 0.217 534 G C 0.419 175.323 174.900 0.007 0.000 1.128 534 G CA 0.699 45.804 45.100 0.008 0.000 0.784 534 G HN 0.276 nan 8.290 nan 0.000 0.542 535 V N 1.640 121.559 119.914 0.008 0.000 2.348 535 V HA 0.604 4.723 4.120 -0.002 0.000 0.270 535 V C 0.677 176.772 176.094 0.001 0.000 1.037 535 V CA -1.155 61.148 62.300 0.005 0.000 0.872 535 V CB 0.665 32.491 31.823 0.005 0.000 1.002 535 V HN 0.375 nan 8.190 nan 0.000 0.464 536 A N 4.099 126.919 122.820 0.000 0.000 2.462 536 A HA 0.486 4.805 4.320 -0.002 0.000 0.243 536 A C 0.554 178.138 177.584 -0.001 0.000 1.076 536 A CA 0.133 52.171 52.037 0.002 0.000 0.773 536 A CB 0.476 19.478 19.000 0.003 0.000 1.010 536 A HN 0.847 nan 8.150 nan 0.000 0.493 537 S N 2.076 117.778 115.700 0.004 0.000 2.539 537 S HA 0.503 4.972 4.470 -0.002 0.000 0.235 537 S C -1.001 173.608 174.600 0.014 0.000 1.326 537 S CA -0.456 57.746 58.200 0.004 0.000 1.183 537 S CB -0.056 63.146 63.200 0.003 0.000 1.073 537 S HN 0.669 nan 8.310 nan 0.000 0.480 538 V N 5.978 125.903 119.914 0.018 0.000 2.555 538 V HA 0.519 4.638 4.120 -0.002 0.000 0.302 538 V C -2.274 173.845 176.094 0.041 0.000 1.038 538 V CA -2.168 60.150 62.300 0.029 0.000 0.887 538 V CB 1.704 33.543 31.823 0.027 0.000 0.991 538 V HN 0.593 nan 8.190 nan 0.000 0.434 539 P HA 0.075 nan 4.420 nan 0.000 0.261 539 P C -0.133 177.227 177.300 0.101 0.000 1.173 539 P CA 0.208 63.356 63.100 0.081 0.000 0.760 539 P CB 0.331 32.086 31.700 0.092 0.000 0.783 540 R N 1.312 121.882 120.500 0.117 0.000 2.679 540 R HA 0.188 4.527 4.340 -0.002 0.000 0.268 540 R C 1.041 177.493 176.300 0.253 0.000 1.044 540 R CA 0.171 56.362 56.100 0.152 0.000 1.105 540 R CB 0.157 30.527 30.300 0.117 0.000 0.989 540 R HN 0.423 nan 8.270 nan 0.000 0.447 541 T N 0.575 115.258 114.554 0.214 0.000 2.754 541 T HA 0.101 4.450 4.350 -0.002 0.000 0.286 541 T C 0.196 175.056 174.700 0.266 0.000 0.997 541 T CA -0.424 61.787 62.100 0.185 0.000 0.982 541 T CB 0.707 69.645 68.868 0.117 0.000 1.027 541 T HN 0.509 nan 8.240 nan 0.000 0.529 542 S N 1.546 117.299 115.700 0.087 0.000 2.572 542 S HA 0.464 4.933 4.470 -0.002 0.000 0.279 542 S C -0.979 173.687 174.600 0.110 0.000 1.341 542 S CA -0.197 57.978 58.200 -0.042 0.000 1.043 542 S CB -0.091 63.010 63.200 -0.165 0.000 0.887 542 S HN 0.659 nan 8.310 nan 0.000 0.516 543 Y N -0.512 119.825 120.300 0.061 0.000 2.656 543 Y HA 0.759 5.309 4.550 -0.001 0.000 0.334 543 Y C -1.597 174.317 175.900 0.023 0.000 1.179 543 Y CA -1.537 56.586 58.100 0.038 0.000 1.050 543 Y CB 1.110 39.602 38.460 0.053 0.000 1.308 543 Y HN 0.525 nan 8.280 nan 0.000 0.456 544 L N 2.222 123.581 121.223 0.227 0.000 2.580 544 L HA 0.634 4.973 4.340 -0.002 0.000 0.266 544 L C -1.545 175.339 176.870 0.025 0.000 0.955 544 L CA -0.287 54.618 54.840 0.109 0.000 0.886 544 L CB 1.943 44.017 42.059 0.025 0.000 1.263 544 L HN 0.826 nan 8.230 nan 0.000 0.406 545 S N 3.453 119.109 115.700 -0.073 0.000 2.433 545 S HA 0.678 5.147 4.470 -0.002 0.000 0.310 545 S C 0.034 174.290 174.600 -0.573 0.000 1.097 545 S CA -0.439 57.496 58.200 -0.441 0.000 1.103 545 S CB 1.654 64.357 63.200 -0.828 0.000 0.992 545 S HN 0.663 nan 8.310 nan 0.000 0.469 546 A N 3.354 125.902 122.820 -0.453 0.000 2.621 546 A HA 0.552 4.871 4.320 -0.002 0.000 0.329 546 A C -0.513 176.885 177.584 -0.310 0.000 1.458 546 A CA -0.493 51.349 52.037 -0.326 0.000 1.052 546 A CB -0.646 18.200 19.000 -0.258 0.000 1.142 546 A HN 0.686 nan 8.150 nan 0.000 0.523 547 F N 2.270 122.184 119.950 -0.060 0.000 2.659 547 F HA 0.130 4.656 4.527 -0.002 0.000 0.360 547 F C 1.360 177.105 175.800 -0.093 0.000 1.218 547 F CA -0.634 57.328 58.000 -0.062 0.000 1.317 547 F CB -0.398 38.573 39.000 -0.047 0.000 1.697 547 F HN 0.561 nan 8.300 nan 0.000 0.637 548 N N 0.952 119.656 118.700 0.008 0.000 2.223 548 N HA -0.146 4.593 4.740 -0.002 0.000 0.185 548 N C 1.763 177.259 175.510 -0.023 0.000 1.016 548 N CA 0.902 53.935 53.050 -0.028 0.000 0.863 548 N CB 0.141 38.555 38.487 -0.121 0.000 0.983 548 N HN 0.269 nan 8.380 nan 0.000 0.429 549 K N 0.847 121.197 120.400 -0.083 0.000 2.504 549 K HA 0.001 4.320 4.320 -0.002 0.000 0.195 549 K C 1.538 177.949 176.600 -0.314 0.000 1.036 549 K CA 0.433 56.547 56.287 -0.288 0.000 0.984 549 K CB -0.040 32.079 32.500 -0.634 0.000 0.788 549 K HN 0.496 nan 8.250 nan 0.000 0.488 550 M N -2.253 117.260 119.600 -0.145 0.000 2.414 550 M HA 0.259 4.738 4.480 -0.002 0.000 0.393 550 M C -1.081 175.212 176.300 -0.013 0.000 1.055 550 M CA -0.133 55.101 55.300 -0.111 0.000 0.937 550 M CB 0.686 33.197 32.600 -0.149 0.000 1.631 550 M HN -0.222 nan 8.290 nan 0.000 0.567 551 D N 2.079 122.490 120.400 0.018 0.000 2.708 551 D HA -0.110 4.529 4.640 -0.002 0.000 0.236 551 D C -0.719 175.616 176.300 0.058 0.000 1.146 551 D CA 1.059 55.088 54.000 0.049 0.000 0.662 551 D CB -0.510 40.337 40.800 0.079 0.000 1.059 551 D HN 0.490 nan 8.370 nan 0.000 0.428 552 K N -0.229 120.225 120.400 0.089 0.000 2.395 552 K HA 0.688 5.007 4.320 -0.002 0.000 0.247 552 K C 0.094 176.786 176.600 0.154 0.000 0.973 552 K CA -0.495 55.855 56.287 0.105 0.000 0.828 552 K CB 2.204 34.773 32.500 0.115 0.000 1.272 552 K HN -0.124 nan 8.250 nan 0.000 0.439 553 T N 0.430 115.034 114.554 0.084 0.000 2.921 553 T HA 0.625 4.974 4.350 -0.002 0.000 0.297 553 T C -1.274 173.474 174.700 0.081 0.000 1.013 553 T CA -0.690 61.433 62.100 0.038 0.000 0.990 553 T CB 1.755 70.618 68.868 -0.009 0.000 1.023 553 T HN 0.591 nan 8.240 nan 0.000 0.447 554 A N 3.838 126.713 122.820 0.092 0.000 2.330 554 A HA 0.882 5.201 4.320 -0.002 0.000 0.313 554 A C -0.592 177.113 177.584 0.202 0.000 1.124 554 A CA -0.756 51.396 52.037 0.191 0.000 0.774 554 A CB 1.178 20.364 19.000 0.310 0.000 1.198 554 A HN 0.856 nan 8.150 nan 0.000 0.465 555 M N 2.926 122.666 119.600 0.232 0.000 2.464 555 M HA 0.695 5.174 4.480 -0.002 0.000 0.308 555 M C -2.315 173.969 176.300 -0.027 0.000 1.127 555 M CA -0.672 54.698 55.300 0.115 0.000 0.913 555 M CB 2.100 34.852 32.600 0.253 0.000 1.689 555 M HN 0.798 nan 8.290 nan 0.000 0.445 556 Y N 3.998 123.954 120.300 -0.572 0.000 2.396 556 Y HA 0.445 4.994 4.550 -0.002 0.000 0.332 556 Y C -1.668 173.861 175.900 -0.618 0.000 1.034 556 Y CA -0.966 56.721 58.100 -0.689 0.000 1.057 556 Y CB 1.385 39.173 38.460 -1.121 0.000 1.220 556 Y HN 0.762 nan 8.280 nan 0.000 0.440 557 N N 4.391 122.227 118.700 -1.440 0.000 2.476 557 N HA 0.403 5.142 4.740 -0.002 0.000 0.257 557 N C 0.003 174.759 175.510 -1.258 0.000 0.970 557 N CA 0.514 52.873 53.050 -1.153 0.000 0.938 557 N CB 1.933 39.724 38.487 -1.159 0.000 1.144 557 N HN 0.894 nan 8.380 nan 0.000 0.500 558 A N 3.362 125.670 122.820 -0.854 0.000 2.016 558 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 558 A C 1.790 179.250 177.584 -0.206 0.000 1.162 558 A CA 0.921 52.694 52.037 -0.440 0.000 0.662 558 A CB -0.312 18.639 19.000 -0.083 0.000 0.812 558 A HN 0.828 nan 8.150 nan 0.000 0.450 559 E N -0.303 119.781 120.200 -0.194 0.000 2.072 559 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 559 E C 1.549 178.120 176.600 -0.049 0.000 0.985 559 E CA 1.082 57.430 56.400 -0.087 0.000 0.801 559 E CB 0.004 29.661 29.700 -0.071 0.000 0.750 559 E HN 0.279 nan 8.360 nan 0.000 0.452 560 K N -0.849 119.508 120.400 -0.071 0.000 2.323 560 K HA 0.075 4.394 4.320 -0.002 0.000 0.197 560 K C 0.772 177.427 176.600 0.091 0.000 1.043 560 K CA 0.832 57.154 56.287 0.059 0.000 0.997 560 K CB 0.952 33.578 32.500 0.211 0.000 0.807 560 K HN 0.301 nan 8.250 nan 0.000 0.497 561 G N 2.453 111.215 108.800 -0.063 0.000 2.248 561 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.252 561 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.252 561 G C -0.233 174.798 174.900 0.218 0.000 1.085 561 G CA 0.381 45.515 45.100 0.056 0.000 0.845 561 G HN 0.281 nan 8.290 nan 0.000 0.494 562 F N -1.160 118.811 119.950 0.035 0.000 2.599 562 F HA 0.886 5.413 4.527 -0.001 0.000 0.311 562 F C 0.200 176.163 175.800 0.271 0.000 1.076 562 F CA -1.351 56.762 58.000 0.189 0.000 0.937 562 F CB 1.163 40.246 39.000 0.138 0.000 1.282 562 F HN 0.435 nan 8.300 nan 0.000 0.460 563 G N 0.962 110.143 108.800 0.636 0.000 2.473 563 G HA2 0.657 4.616 3.960 -0.002 0.000 0.321 563 G HA3 0.657 4.616 3.960 -0.002 0.000 0.321 563 G C -2.534 172.857 174.900 0.818 0.000 1.200 563 G CA -0.896 44.568 45.100 0.606 0.000 0.963 563 G HN 0.855 nan 8.290 nan 0.000 0.483 564 F N 0.661 120.910 119.950 0.499 0.000 2.573 564 F HA 0.676 5.202 4.527 -0.002 0.000 0.316 564 F C -0.058 175.977 175.800 0.391 0.000 1.148 564 F CA -0.806 57.483 58.000 0.480 0.000 0.940 564 F CB 2.120 41.383 39.000 0.437 0.000 1.214 564 F HN 0.741 nan 8.300 nan 0.000 0.448 565 G N 5.602 114.246 108.800 -0.260 0.000 2.530 565 G HA2 0.572 4.531 3.960 -0.002 0.000 0.316 565 G HA3 0.572 4.531 3.960 -0.002 0.000 0.316 565 G C -2.472 172.141 174.900 -0.478 0.000 1.298 565 G CA -0.717 44.255 45.100 -0.213 0.000 0.948 565 G HN 0.684 nan 8.290 nan 0.000 0.486 566 L N 2.382 123.385 121.223 -0.367 0.000 2.298 566 L HA 0.690 5.029 4.340 -0.002 0.000 0.284 566 L C 0.124 176.905 176.870 -0.149 0.000 1.013 566 L CA -0.606 54.022 54.840 -0.354 0.000 0.824 566 L CB 1.877 43.684 42.059 -0.420 0.000 1.221 566 L HN 0.376 nan 8.230 nan 0.000 0.418 567 S N 6.102 121.781 115.700 -0.035 0.000 2.420 567 S HA 0.749 5.218 4.470 -0.002 0.000 0.313 567 S C -0.466 174.192 174.600 0.096 0.000 1.079 567 S CA -0.547 57.694 58.200 0.069 0.000 1.104 567 S CB -0.142 63.181 63.200 0.205 0.000 0.969 567 S HN 0.603 nan 8.310 nan 0.000 0.471 568 L N 3.872 125.162 121.223 0.113 0.000 2.183 568 L HA 0.855 5.194 4.340 -0.002 0.000 0.253 568 L C -0.735 176.364 176.870 0.381 0.000 1.048 568 L CA -1.286 53.693 54.840 0.232 0.000 0.890 568 L CB 1.439 43.558 42.059 0.101 0.000 1.476 568 L HN 0.705 nan 8.230 nan 0.000 0.455 569 F N -1.179 118.858 119.950 0.146 0.000 2.741 569 F HA 0.809 5.335 4.527 -0.002 0.000 0.313 569 F C -0.662 175.231 175.800 0.154 0.000 1.153 569 F CA -0.626 57.453 58.000 0.132 0.000 0.931 569 F CB 1.189 40.281 39.000 0.153 0.000 1.335 569 F HN 0.567 nan 8.300 nan 0.000 0.460 570 S N -0.543 115.164 115.700 0.013 0.000 2.929 570 S HA 0.413 4.882 4.470 -0.002 0.000 0.311 570 S C 0.330 174.944 174.600 0.024 0.000 1.213 570 S CA -0.054 58.082 58.200 -0.106 0.000 0.908 570 S CB 0.568 63.759 63.200 -0.015 0.000 1.287 570 S HN 1.518 nan 8.310 nan 0.000 0.594 571 S N 0.363 116.077 115.700 0.024 0.000 2.474 571 S HA -0.023 4.446 4.470 -0.002 0.000 0.235 571 S C 1.372 176.018 174.600 0.077 0.000 0.997 571 S CA 0.596 58.834 58.200 0.062 0.000 0.949 571 S CB -0.627 62.600 63.200 0.045 0.000 0.766 571 S HN 0.665 nan 8.310 nan 0.000 0.517 572 R N 1.317 121.858 120.500 0.068 0.000 2.280 572 R HA 0.163 4.502 4.340 -0.002 0.000 0.195 572 R C 0.289 176.630 176.300 0.068 0.000 0.935 572 R CA 0.934 57.068 56.100 0.057 0.000 1.033 572 R CB 0.198 30.516 30.300 0.031 0.000 0.964 572 R HN 0.637 nan 8.270 nan 0.000 0.489 573 T N -2.021 112.609 114.554 0.127 0.000 2.903 573 T HA 0.415 4.764 4.350 -0.002 0.000 0.299 573 T C -0.750 174.091 174.700 0.235 0.000 1.093 573 T CA -0.951 61.233 62.100 0.140 0.000 1.002 573 T CB 1.927 70.871 68.868 0.127 0.000 1.127 573 T HN -0.127 nan 8.240 nan 0.000 0.488 574 L N 3.028 124.320 121.223 0.115 0.000 2.371 574 L HA 0.346 4.685 4.340 -0.002 0.000 0.272 574 L C 1.441 178.275 176.870 -0.061 0.000 1.124 574 L CA -0.187 54.683 54.840 0.049 0.000 0.816 574 L CB 0.599 42.637 42.059 -0.036 0.000 1.129 574 L HN 0.888 nan 8.230 nan 0.000 0.448 575 N N 2.665 121.152 118.700 -0.355 0.000 2.080 575 N HA -0.110 4.629 4.740 -0.002 0.000 0.189 575 N C -0.451 174.979 175.510 -0.133 0.000 1.036 575 N CA 1.666 54.313 53.050 -0.670 0.000 0.846 575 N CB -0.500 37.205 38.487 -1.302 0.000 1.015 575 N HN 0.578 nan 8.380 nan 0.000 0.423 576 Y N -2.382 117.774 120.300 -0.239 0.000 2.597 576 Y HA 0.636 5.185 4.550 -0.002 0.000 0.340 576 Y C -1.202 174.630 175.900 -0.114 0.000 1.097 576 Y CA -1.974 56.021 58.100 -0.175 0.000 1.037 576 Y CB 0.897 39.253 38.460 -0.172 0.000 1.305 576 Y HN 0.076 nan 8.280 nan 0.000 0.463 577 E N 2.481 122.543 120.200 -0.231 0.000 2.133 577 E HA 0.227 4.576 4.350 -0.002 0.000 0.274 577 E C -1.715 174.819 176.600 -0.111 0.000 0.930 577 E CA -0.688 55.577 56.400 -0.226 0.000 0.770 577 E CB 0.677 30.355 29.700 -0.037 0.000 1.104 577 E HN 0.887 nan 8.360 nan 0.000 0.403 578 H N 6.278 125.163 119.070 -0.309 0.000 2.762 578 H HA 0.482 5.037 4.556 -0.002 0.000 0.310 578 H C -1.393 173.876 175.328 -0.099 0.000 1.004 578 H CA -0.824 55.138 56.048 -0.143 0.000 1.267 578 H CB 0.891 30.594 29.762 -0.098 0.000 1.437 578 H HN 0.605 nan 8.280 nan 0.000 0.498 579 M N 4.317 123.857 119.600 -0.099 0.000 2.534 579 M HA 0.155 4.634 4.480 -0.002 0.000 0.280 579 M C -0.814 175.448 176.300 -0.063 0.000 1.217 579 M CA -0.418 54.775 55.300 -0.178 0.000 0.893 579 M CB 1.625 34.166 32.600 -0.099 0.000 1.730 579 M HN 0.796 nan 8.290 nan 0.000 0.483 580 N N 2.261 120.916 118.700 -0.075 0.000 2.741 580 N HA -0.182 4.557 4.740 -0.002 0.000 0.250 580 N C -0.894 174.620 175.510 0.006 0.000 1.115 580 N CA 1.618 54.649 53.050 -0.031 0.000 0.724 580 N CB -1.231 37.230 38.487 -0.043 0.000 1.090 580 N HN 0.819 nan 8.380 nan 0.000 0.558 581 K N -2.151 118.272 120.400 0.039 0.000 3.281 581 K HA -0.241 4.078 4.320 -0.002 0.000 0.295 581 K C -0.622 176.067 176.600 0.149 0.000 1.233 581 K CA 1.329 57.702 56.287 0.143 0.000 0.866 581 K CB -1.153 31.396 32.500 0.082 0.000 1.265 581 K HN 0.559 nan 8.250 nan 0.000 0.482 582 E N 0.789 121.086 120.200 0.161 0.000 2.207 582 E HA 0.272 4.621 4.350 -0.002 0.000 0.270 582 E C -0.054 176.612 176.600 0.110 0.000 0.927 582 E CA -1.089 55.368 56.400 0.095 0.000 0.799 582 E CB 1.145 30.867 29.700 0.037 0.000 1.172 582 E HN 0.189 nan 8.360 nan 0.000 0.404 583 N N 1.742 120.431 118.700 -0.019 0.000 2.746 583 N HA -0.187 4.552 4.740 -0.002 0.000 0.250 583 N C -0.080 175.275 175.510 -0.257 0.000 1.055 583 N CA 0.585 53.565 53.050 -0.117 0.000 0.699 583 N CB -0.723 37.730 38.487 -0.058 0.000 0.919 583 N HN 0.531 nan 8.380 nan 0.000 0.548 584 K N -0.138 120.010 120.400 -0.419 0.000 2.362 584 K HA -0.011 4.308 4.320 -0.002 0.000 0.200 584 K C 0.725 176.799 176.600 -0.878 0.000 1.046 584 K CA 0.972 56.822 56.287 -0.727 0.000 0.952 584 K CB 0.100 32.315 32.500 -0.476 0.000 0.753 584 K HN 0.383 nan 8.250 nan 0.000 0.466 585 R N -0.290 119.611 120.500 -0.999 0.000 2.690 585 R HA 0.109 4.448 4.340 -0.002 0.000 0.419 585 R C 0.764 176.174 176.300 -1.483 0.000 1.090 585 R CA -0.230 54.762 56.100 -1.848 0.000 1.064 585 R CB 1.188 30.645 30.300 -1.404 0.000 1.391 585 R HN 0.060 nan 8.270 nan 0.000 0.586 586 G N -0.051 108.086 108.800 -1.105 0.000 3.314 586 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.238 586 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.238 586 G C 0.708 174.921 174.900 -1.143 0.000 1.184 586 G CA -0.387 44.260 45.100 -0.755 0.000 0.806 586 G HN 0.319 nan 8.290 nan 0.000 0.536 587 W N 0.530 120.974 121.300 -1.427 0.000 2.275 587 W HA -0.201 4.458 4.660 -0.002 0.000 0.321 587 W C 0.974 176.921 176.519 -0.953 0.000 1.269 587 W CA 0.932 57.309 57.345 -1.613 0.000 1.274 587 W CB -0.860 27.622 29.460 -1.630 0.000 1.141 587 W HN 0.396 nan 8.180 nan 0.000 0.493 588 Y N 0.197 120.454 120.300 -0.072 0.000 2.555 588 Y HA 0.097 4.646 4.550 -0.002 0.000 0.259 588 Y C 2.186 178.130 175.900 0.074 0.000 1.179 588 Y CA 0.418 58.558 58.100 0.067 0.000 1.230 588 Y CB -1.258 37.279 38.460 0.129 0.000 1.146 588 Y HN -0.111 nan 8.280 nan 0.000 0.526 589 T N -4.404 110.217 114.554 0.112 0.000 3.155 589 T HA -0.045 4.304 4.350 -0.002 0.000 0.264 589 T C 1.223 176.042 174.700 0.199 0.000 1.160 589 T CA 1.243 63.444 62.100 0.169 0.000 1.075 589 T CB -0.162 68.783 68.868 0.127 0.000 0.921 589 T HN 0.135 nan 8.240 nan 0.000 0.533 590 S N 0.549 116.372 115.700 0.205 0.000 2.900 590 S HA 0.208 4.677 4.470 -0.002 0.000 0.253 590 S C -0.257 174.629 174.600 0.476 0.000 1.029 590 S CA -0.493 57.871 58.200 0.274 0.000 1.096 590 S CB 0.404 63.714 63.200 0.183 0.000 1.067 590 S HN 0.330 nan 8.310 nan 0.000 0.610 591 D N 2.220 122.881 120.400 0.435 0.000 3.038 591 D HA 0.385 5.024 4.640 -0.002 0.000 0.243 591 D C 1.138 177.565 176.300 0.211 0.000 1.245 591 D CA 0.338 54.599 54.000 0.435 0.000 0.871 591 D CB -0.316 40.712 40.800 0.379 0.000 1.089 591 D HN 0.454 nan 8.370 nan 0.000 0.464 592 G N 1.205 110.190 108.800 0.309 0.000 2.171 592 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.238 592 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.238 592 G C 0.312 175.432 174.900 0.367 0.000 1.039 592 G CA 0.012 45.332 45.100 0.366 0.000 0.759 592 G HN 0.416 nan 8.290 nan 0.000 0.501 593 M N 0.395 120.149 119.600 0.258 0.000 2.233 593 M HA 0.665 5.144 4.480 -0.002 0.000 0.350 593 M C 0.406 176.832 176.300 0.210 0.000 1.176 593 M CA -0.671 54.765 55.300 0.226 0.000 1.150 593 M CB 0.283 32.961 32.600 0.130 0.000 1.530 593 M HN 0.553 nan 8.290 nan 0.000 0.459 594 F N 3.257 123.254 119.950 0.078 0.000 2.579 594 F HA 0.725 5.251 4.527 -0.002 0.000 0.324 594 F C -2.319 173.417 175.800 -0.107 0.000 1.058 594 F CA -1.062 56.950 58.000 0.020 0.000 0.944 594 F CB 0.881 40.090 39.000 0.347 0.000 1.245 594 F HN 0.463 nan 8.300 nan 0.000 0.477 595 Y N 2.423 122.548 120.300 -0.290 0.000 2.446 595 Y HA 0.662 5.211 4.550 -0.001 0.000 0.345 595 Y C -1.118 174.709 175.900 -0.122 0.000 0.984 595 Y CA -1.136 56.714 58.100 -0.416 0.000 1.058 595 Y CB 2.143 40.249 38.460 -0.589 0.000 1.220 595 Y HN 0.797 nan 8.280 nan 0.000 0.455 596 L N 3.691 124.927 121.223 0.021 0.000 2.349 596 L HA 0.563 4.902 4.340 -0.002 0.000 0.278 596 L C -2.074 174.766 176.870 -0.050 0.000 0.996 596 L CA -0.903 54.059 54.840 0.203 0.000 0.825 596 L CB 0.632 42.857 42.059 0.277 0.000 1.243 596 L HN 0.477 nan 8.230 nan 0.000 0.412 597 Y N 5.432 125.967 120.300 0.392 0.000 2.417 597 Y HA 0.478 5.028 4.550 -0.001 0.000 0.336 597 Y C 0.304 176.389 175.900 0.307 0.000 0.961 597 Y CA -0.586 57.712 58.100 0.330 0.000 1.215 597 Y CB 0.686 39.325 38.460 0.299 0.000 1.120 597 Y HN 0.794 nan 8.280 nan 0.000 0.499 598 N N -0.115 118.766 118.700 0.301 0.000 3.255 598 N HA 0.353 5.092 4.740 -0.002 0.000 0.359 598 N C 1.421 177.053 175.510 0.204 0.000 1.463 598 N CA -0.316 52.884 53.050 0.251 0.000 0.695 598 N CB -0.243 38.330 38.487 0.143 0.000 1.581 598 N HN 0.454 nan 8.380 nan 0.000 0.622 599 G N -1.428 107.461 108.800 0.148 0.000 2.479 599 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.220 599 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.220 599 G C -0.018 174.932 174.900 0.083 0.000 1.115 599 G CA 1.108 46.278 45.100 0.115 0.000 0.757 599 G HN 0.722 nan 8.290 nan 0.000 0.560 600 D N 0.245 120.680 120.400 0.060 0.000 2.494 600 D HA 0.251 4.890 4.640 -0.002 0.000 0.217 600 D C 1.476 177.792 176.300 0.027 0.000 1.153 600 D CA -0.577 53.428 54.000 0.008 0.000 0.954 600 D CB 0.384 41.172 40.800 -0.021 0.000 1.034 600 D HN -0.107 nan 8.370 nan 0.000 0.518 601 L N 2.288 123.530 121.223 0.031 0.000 2.353 601 L HA -0.110 4.229 4.340 -0.002 0.000 0.220 601 L C 2.308 179.070 176.870 -0.180 0.000 1.133 601 L CA 1.309 56.207 54.840 0.096 0.000 0.798 601 L CB -0.713 41.447 42.059 0.168 0.000 0.922 601 L HN 0.449 nan 8.230 nan 0.000 0.445 602 S N -2.751 112.628 115.700 -0.535 0.000 2.575 602 S HA -0.094 4.375 4.470 -0.002 0.000 0.215 602 S C 1.986 176.389 174.600 -0.327 0.000 0.966 602 S CA -0.117 57.595 58.200 -0.814 0.000 0.911 602 S CB -0.670 62.013 63.200 -0.861 0.000 0.780 602 S HN 0.516 nan 8.310 nan 0.000 0.514 603 H N 1.335 120.217 119.070 -0.313 0.000 2.289 603 H HA -0.199 4.356 4.556 -0.002 0.000 0.294 603 H C 0.508 175.459 175.328 -0.627 0.000 1.095 603 H CA 2.243 58.006 56.048 -0.476 0.000 1.256 603 H CB -0.355 29.022 29.762 -0.641 0.000 1.359 603 H HN 0.622 nan 8.280 nan 0.000 0.487 604 Y N 0.521 120.693 120.300 -0.214 0.000 2.470 604 Y HA 0.185 4.734 4.550 -0.001 0.000 0.284 604 Y C 1.125 177.011 175.900 -0.024 0.000 1.188 604 Y CA -0.177 57.667 58.100 -0.427 0.000 1.269 604 Y CB 0.450 38.800 38.460 -0.182 0.000 1.094 604 Y HN 0.003 nan 8.280 nan 0.000 0.518 605 S N -1.357 114.407 115.700 0.107 0.000 2.795 605 S HA 0.237 4.706 4.470 -0.002 0.000 0.308 605 S C -0.382 174.339 174.600 0.201 0.000 1.098 605 S CA -0.757 57.595 58.200 0.254 0.000 0.934 605 S CB 0.723 64.098 63.200 0.292 0.000 1.300 605 S HN 0.220 nan 8.310 nan 0.000 0.566 606 D N 0.593 121.162 120.400 0.282 0.000 2.708 606 D HA -0.125 4.514 4.640 -0.002 0.000 0.236 606 D C 0.709 177.141 176.300 0.220 0.000 1.146 606 D CA 1.518 55.659 54.000 0.234 0.000 0.662 606 D CB -1.609 39.269 40.800 0.130 0.000 1.059 606 D HN 1.146 nan 8.370 nan 0.000 0.428 607 G N -1.020 108.001 108.800 0.368 0.000 2.137 607 G HA2 -0.452 3.507 3.960 -0.002 0.000 0.237 607 G HA3 -0.452 3.507 3.960 -0.002 0.000 0.237 607 G C 0.599 175.490 174.900 -0.016 0.000 1.002 607 G CA 0.742 45.960 45.100 0.197 0.000 0.702 607 G HN 0.521 nan 8.290 nan 0.000 0.515 608 Y N -0.345 119.909 120.300 -0.076 0.000 2.097 608 Y HA -0.074 4.475 4.550 -0.002 0.000 0.282 608 Y C 2.554 178.260 175.900 -0.323 0.000 1.152 608 Y CA 2.647 60.622 58.100 -0.209 0.000 1.136 608 Y CB -0.325 37.913 38.460 -0.370 0.000 0.975 608 Y HN 0.358 nan 8.280 nan 0.000 0.498 609 W N 1.120 122.385 121.300 -0.059 0.000 2.342 609 W HA -0.134 4.525 4.660 -0.002 0.000 0.297 609 W C -0.455 175.727 176.519 -0.561 0.000 1.213 609 W CA 1.293 58.469 57.345 -0.282 0.000 1.251 609 W CB -1.370 28.059 29.460 -0.051 0.000 1.136 609 W HN 0.221 nan 8.180 nan 0.000 0.526 610 P HA 0.057 nan 4.420 nan 0.000 0.251 610 P C 0.989 178.045 177.300 -0.407 0.000 1.223 610 P CA 1.550 64.297 63.100 -0.588 0.000 0.796 610 P CB 0.298 31.416 31.700 -0.970 0.000 1.068 611 T N -4.178 110.144 114.554 -0.387 0.000 2.971 611 T HA 0.126 4.475 4.350 -0.002 0.000 0.252 611 T C 0.788 175.143 174.700 -0.575 0.000 1.022 611 T CA -0.120 61.806 62.100 -0.290 0.000 0.980 611 T CB -0.677 68.172 68.868 -0.032 0.000 1.044 611 T HN -0.121 nan 8.240 nan 0.000 0.501 612 V N 3.592 123.015 119.914 -0.818 0.000 2.740 612 V HA 0.265 4.384 4.120 -0.002 0.000 0.303 612 V C 0.138 175.803 176.094 -0.716 0.000 1.054 612 V CA -0.622 60.955 62.300 -1.206 0.000 1.106 612 V CB 0.461 31.493 31.823 -1.318 0.000 0.957 612 V HN 0.542 nan 8.190 nan 0.000 0.486 613 N N 8.597 126.916 118.700 -0.635 0.000 2.399 613 N HA 0.220 4.959 4.740 -0.002 0.000 0.259 613 N C -1.327 174.086 175.510 -0.162 0.000 1.160 613 N CA -1.817 51.064 53.050 -0.283 0.000 0.946 613 N CB 1.370 39.739 38.487 -0.196 0.000 1.156 613 N HN 0.508 nan 8.380 nan 0.000 0.489 614 P HA -0.125 nan 4.420 nan 0.000 0.225 614 P C 0.404 177.743 177.300 0.065 0.000 1.148 614 P CA 1.118 64.144 63.100 -0.122 0.000 0.779 614 P CB 0.021 31.514 31.700 -0.347 0.000 0.780 615 Y N 0.492 120.928 120.300 0.227 0.000 2.511 615 Y HA 0.125 4.674 4.550 -0.001 0.000 0.279 615 Y C 1.442 177.434 175.900 0.153 0.000 1.157 615 Y CA 0.688 58.962 58.100 0.290 0.000 1.300 615 Y CB 0.076 38.634 38.460 0.164 0.000 1.052 615 Y HN -0.093 nan 8.280 nan 0.000 0.529 616 K N 0.188 120.700 120.400 0.186 0.000 3.271 616 K HA 0.220 4.539 4.320 -0.002 0.000 0.192 616 K C -0.663 175.960 176.600 0.038 0.000 1.108 616 K CA -0.327 56.008 56.287 0.080 0.000 0.902 616 K CB 0.412 32.924 32.500 0.021 0.000 0.889 616 K HN -0.036 nan 8.250 nan 0.000 0.520 617 M N 1.811 121.463 119.600 0.088 0.000 2.248 617 M HA 0.118 4.597 4.480 -0.002 0.000 0.345 617 M C -2.339 173.994 176.300 0.055 0.000 1.243 617 M CA -2.796 52.538 55.300 0.057 0.000 1.090 617 M CB -0.776 31.904 32.600 0.132 0.000 1.683 617 M HN -0.065 nan 8.290 nan 0.000 0.450 618 P HA 0.110 nan 4.420 nan 0.000 0.261 618 P C 0.881 178.368 177.300 0.311 0.000 1.183 618 P CA 1.172 64.298 63.100 0.043 0.000 0.761 618 P CB 0.367 31.868 31.700 -0.332 0.000 0.785 619 G N 1.935 111.031 108.800 0.494 0.000 2.241 619 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.244 619 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.244 619 G C 0.371 175.512 174.900 0.402 0.000 0.998 619 G CA 0.288 45.770 45.100 0.636 0.000 0.621 619 G HN 0.784 nan 8.290 nan 0.000 0.519 620 T N -0.445 114.254 114.554 0.243 0.000 2.910 620 T HA 0.580 4.929 4.350 -0.002 0.000 0.293 620 T C 0.000 174.737 174.700 0.060 0.000 1.015 620 T CA 0.607 62.778 62.100 0.118 0.000 1.094 620 T CB 1.925 70.839 68.868 0.076 0.000 0.968 620 T HN 0.373 nan 8.240 nan 0.000 0.521 621 T N 3.984 118.542 114.554 0.007 0.000 2.772 621 T HA 0.537 4.886 4.350 -0.002 0.000 0.288 621 T C -0.591 174.185 174.700 0.125 0.000 0.994 621 T CA -0.739 61.436 62.100 0.125 0.000 0.951 621 T CB 0.798 69.803 68.868 0.228 0.000 0.933 621 T HN 0.691 nan 8.240 nan 0.000 0.447 622 E N 1.513 121.776 120.200 0.104 0.000 2.449 622 E HA 0.458 4.807 4.350 -0.002 0.000 0.278 622 E C -0.294 176.375 176.600 0.115 0.000 0.992 622 E CA -0.809 55.630 56.400 0.066 0.000 0.807 622 E CB 1.633 31.166 29.700 -0.279 0.000 1.350 622 E HN 0.647 nan 8.360 nan 0.000 0.462 623 T N -2.166 112.480 114.554 0.153 0.000 2.881 623 T HA 0.259 4.608 4.350 -0.002 0.000 0.278 623 T C 0.528 175.314 174.700 0.143 0.000 0.982 623 T CA -0.658 61.529 62.100 0.146 0.000 0.989 623 T CB 0.693 69.656 68.868 0.157 0.000 1.058 623 T HN 0.456 nan 8.240 nan 0.000 0.529 624 D N -0.310 120.148 120.400 0.097 0.000 2.434 624 D HA 0.227 4.866 4.640 -0.002 0.000 0.232 624 D C 0.669 176.991 176.300 0.036 0.000 1.166 624 D CA -0.548 53.481 54.000 0.050 0.000 0.830 624 D CB -0.744 40.044 40.800 -0.019 0.000 0.960 624 D HN 0.755 nan 8.370 nan 0.000 0.497 625 A N 1.460 124.370 122.820 0.150 0.000 2.445 625 A HA 0.280 4.599 4.320 -0.002 0.000 0.242 625 A C 0.885 178.543 177.584 0.123 0.000 1.075 625 A CA -0.556 51.578 52.037 0.162 0.000 0.777 625 A CB 0.456 19.645 19.000 0.315 0.000 1.013 625 A HN 0.232 nan 8.150 nan 0.000 0.493 626 K N 2.187 122.609 120.400 0.037 0.000 2.355 626 K HA 0.316 4.635 4.320 -0.002 0.000 0.270 626 K C -0.485 176.062 176.600 -0.088 0.000 1.003 626 K CA -0.133 56.152 56.287 -0.003 0.000 0.957 626 K CB 0.471 32.957 32.500 -0.024 0.000 0.939 626 K HN 0.580 nan 8.250 nan 0.000 0.482 627 R N 0.347 120.676 120.500 -0.285 0.000 2.711 627 R HA 0.490 4.829 4.340 -0.002 0.000 0.284 627 R C -0.635 175.339 176.300 -0.543 0.000 0.968 627 R CA -0.958 54.601 56.100 -0.902 0.000 0.924 627 R CB 1.973 30.908 30.300 -2.275 0.000 1.162 627 R HN 0.836 nan 8.270 nan 0.000 0.465 628 A N 1.315 123.912 122.820 -0.371 0.000 2.309 628 A HA 0.263 4.582 4.320 -0.002 0.000 0.298 628 A C 0.288 177.996 177.584 0.207 0.000 1.165 628 A CA -0.471 51.549 52.037 -0.028 0.000 0.821 628 A CB 0.377 19.376 19.000 -0.002 0.000 1.102 628 A HN 0.619 nan 8.150 nan 0.000 0.500 629 D N 1.413 121.956 120.400 0.239 0.000 2.218 629 D HA -0.134 4.505 4.640 -0.002 0.000 0.204 629 D C 2.119 178.496 176.300 0.129 0.000 0.976 629 D CA 1.973 56.074 54.000 0.168 0.000 0.853 629 D CB -0.073 40.757 40.800 0.050 0.000 0.939 629 D HN 0.648 nan 8.370 nan 0.000 0.481 630 S N -0.076 115.739 115.700 0.191 0.000 2.555 630 S HA -0.064 4.405 4.470 -0.002 0.000 0.230 630 S C 0.610 175.382 174.600 0.286 0.000 0.978 630 S CA -0.135 58.218 58.200 0.255 0.000 0.934 630 S CB 0.011 63.305 63.200 0.156 0.000 0.766 630 S HN -0.051 nan 8.310 nan 0.000 0.533 631 D N 2.664 123.232 120.400 0.281 0.000 2.368 631 D HA 0.403 5.042 4.640 -0.002 0.000 0.240 631 D C 0.651 177.177 176.300 0.376 0.000 1.169 631 D CA 0.713 54.877 54.000 0.272 0.000 0.906 631 D CB 1.033 41.957 40.800 0.207 0.000 1.187 631 D HN 0.520 nan 8.370 nan 0.000 0.435 632 T N -2.758 111.920 114.554 0.208 0.000 2.907 632 T HA 0.691 5.040 4.350 -0.002 0.000 0.290 632 T C 0.561 175.195 174.700 -0.111 0.000 1.066 632 T CA -1.033 61.068 62.100 0.001 0.000 1.012 632 T CB 1.302 70.126 68.868 -0.072 0.000 1.184 632 T HN 0.265 nan 8.240 nan 0.000 0.522 633 G N 0.748 109.269 108.800 -0.466 0.000 2.664 633 G HA2 0.502 4.461 3.960 -0.002 0.000 0.242 633 G HA3 0.502 4.461 3.960 -0.002 0.000 0.242 633 G C -0.626 174.250 174.900 -0.040 0.000 1.225 633 G CA -0.414 44.478 45.100 -0.347 0.000 0.849 633 G HN 0.718 nan 8.290 nan 0.000 0.581 634 K N -0.963 119.467 120.400 0.050 0.000 2.512 634 K HA 0.478 4.797 4.320 -0.002 0.000 0.263 634 K C -0.170 176.569 176.600 0.232 0.000 0.966 634 K CA -0.699 55.678 56.287 0.150 0.000 0.851 634 K CB 1.900 34.547 32.500 0.245 0.000 1.395 634 K HN 0.518 nan 8.250 nan 0.000 0.440 635 V N -1.205 118.879 119.914 0.283 0.000 3.134 635 V HA 0.526 4.645 4.120 -0.002 0.000 0.313 635 V C 0.097 176.476 176.094 0.476 0.000 1.069 635 V CA -1.103 61.436 62.300 0.398 0.000 1.048 635 V CB 1.050 33.005 31.823 0.220 0.000 1.119 635 V HN 0.621 nan 8.190 nan 0.000 0.461 636 L N 2.960 124.375 121.223 0.320 0.000 2.375 636 L HA 0.525 4.864 4.340 -0.002 0.000 0.271 636 L C -1.735 175.158 176.870 0.039 0.000 1.107 636 L CA -1.357 53.493 54.840 0.017 0.000 0.806 636 L CB 1.283 43.044 42.059 -0.497 0.000 1.146 636 L HN 0.474 nan 8.230 nan 0.000 0.447 637 P HA -0.068 nan 4.420 nan 0.000 0.218 637 P C -0.179 177.137 177.300 0.028 0.000 1.149 637 P CA 0.791 63.911 63.100 0.034 0.000 0.817 637 P CB 0.237 31.950 31.700 0.022 0.000 0.785 638 S N -1.446 114.266 115.700 0.019 0.000 2.616 638 S HA 0.550 5.019 4.470 -0.002 0.000 0.277 638 S C 0.911 175.538 174.600 0.045 0.000 1.234 638 S CA -0.256 57.974 58.200 0.048 0.000 1.028 638 S CB 0.813 64.070 63.200 0.094 0.000 0.988 638 S HN 0.015 nan 8.310 nan 0.000 0.522 639 A N 3.302 126.164 122.820 0.071 0.000 2.348 639 A HA 0.335 4.654 4.320 -0.002 0.000 0.224 639 A C 0.354 177.988 177.584 0.084 0.000 1.227 639 A CA -0.268 51.803 52.037 0.057 0.000 0.885 639 A CB -0.287 18.740 19.000 0.045 0.000 0.933 639 A HN 0.733 nan 8.150 nan 0.000 0.506 640 F N 1.748 121.660 119.950 -0.063 0.000 2.661 640 F HA 0.433 4.959 4.527 -0.002 0.000 0.356 640 F C -0.488 175.279 175.800 -0.055 0.000 1.244 640 F CA -0.448 57.488 58.000 -0.107 0.000 1.290 640 F CB 0.026 38.929 39.000 -0.162 0.000 1.677 640 F HN -0.089 nan 8.300 nan 0.000 0.649 641 V N 2.439 122.252 119.914 -0.167 0.000 2.612 641 V HA 0.889 5.008 4.120 -0.002 0.000 0.301 641 V C -0.018 176.023 176.094 -0.088 0.000 1.059 641 V CA -0.434 61.805 62.300 -0.101 0.000 0.886 641 V CB 1.267 33.087 31.823 -0.005 0.000 1.007 641 V HN 0.659 nan 8.190 nan 0.000 0.426 642 G N 2.484 111.241 108.800 -0.071 0.000 2.338 642 G HA2 0.556 4.515 3.960 -0.002 0.000 0.295 642 G HA3 0.556 4.515 3.960 -0.002 0.000 0.295 642 G C -1.227 173.681 174.900 0.013 0.000 1.461 642 G CA -0.421 44.709 45.100 0.049 0.000 0.817 642 G HN 0.521 nan 8.290 nan 0.000 0.556 643 T N 0.276 114.803 114.554 -0.045 0.000 2.824 643 T HA 0.644 4.993 4.350 -0.002 0.000 0.282 643 T C -0.310 174.251 174.700 -0.231 0.000 0.993 643 T CA -0.379 61.653 62.100 -0.113 0.000 0.967 643 T CB 1.618 70.413 68.868 -0.122 0.000 0.960 643 T HN 0.765 nan 8.240 nan 0.000 0.441 644 S N 2.625 118.251 115.700 -0.123 0.000 2.438 644 S HA 0.432 4.901 4.470 -0.002 0.000 0.316 644 S C -0.390 174.162 174.600 -0.081 0.000 1.084 644 S CA -0.819 57.306 58.200 -0.124 0.000 1.107 644 S CB 0.156 63.330 63.200 -0.045 0.000 0.981 644 S HN 0.635 nan 8.310 nan 0.000 0.466 645 K N 4.773 125.107 120.400 -0.109 0.000 2.185 645 K HA 0.346 4.665 4.320 -0.002 0.000 0.269 645 K C 0.463 177.050 176.600 -0.022 0.000 0.987 645 K CA -0.731 55.520 56.287 -0.060 0.000 0.865 645 K CB 1.134 33.579 32.500 -0.091 0.000 1.090 645 K HN 0.588 nan 8.250 nan 0.000 0.450 646 L N 3.613 124.844 121.223 0.014 0.000 2.189 646 L HA 0.169 4.508 4.340 -0.002 0.000 0.199 646 L C -0.203 176.678 176.870 0.018 0.000 1.074 646 L CA 1.696 56.554 54.840 0.031 0.000 0.783 646 L CB -0.045 42.054 42.059 0.066 0.000 0.955 646 L HN 0.963 nan 8.230 nan 0.000 0.460 647 D N -3.750 116.661 120.400 0.017 0.000 2.895 647 D HA 0.165 4.804 4.640 -0.002 0.000 0.320 647 D C 0.080 176.385 176.300 0.009 0.000 1.249 647 D CA -0.297 53.710 54.000 0.012 0.000 0.997 647 D CB -0.322 40.488 40.800 0.017 0.000 1.430 647 D HN -0.158 nan 8.370 nan 0.000 0.558 648 D N -0.875 119.533 120.400 0.013 0.000 2.378 648 D HA 0.120 4.759 4.640 -0.002 0.000 0.222 648 D C 0.985 177.279 176.300 -0.009 0.000 0.980 648 D CA 1.139 55.151 54.000 0.020 0.000 0.907 648 D CB 0.219 41.040 40.800 0.035 0.000 0.899 648 D HN 0.458 nan 8.370 nan 0.000 0.527 649 A N -0.272 122.541 122.820 -0.013 0.000 2.427 649 A HA 0.117 4.436 4.320 -0.002 0.000 0.225 649 A C 0.465 178.048 177.584 -0.002 0.000 1.257 649 A CA -0.254 51.764 52.037 -0.030 0.000 0.985 649 A CB 0.678 19.654 19.000 -0.040 0.000 1.136 649 A HN -0.033 nan 8.150 nan 0.000 0.538 650 N N 0.222 118.933 118.700 0.019 0.000 2.295 650 N HA 0.670 5.409 4.740 -0.002 0.000 0.293 650 N C -0.888 174.650 175.510 0.048 0.000 1.040 650 N CA 0.307 53.384 53.050 0.045 0.000 0.840 650 N CB 2.180 40.705 38.487 0.064 0.000 1.468 650 N HN 0.357 nan 8.380 nan 0.000 0.478 651 A N 0.919 123.773 122.820 0.056 0.000 2.610 651 A HA 0.792 5.111 4.320 -0.002 0.000 0.291 651 A C -1.118 176.489 177.584 0.039 0.000 1.086 651 A CA -0.526 51.533 52.037 0.038 0.000 0.677 651 A CB 1.597 20.600 19.000 0.005 0.000 1.278 651 A HN 0.390 nan 8.150 nan 0.000 0.414 652 T N 0.361 114.917 114.554 0.004 0.000 2.893 652 T HA 0.805 5.154 4.350 -0.002 0.000 0.293 652 T C -0.351 174.298 174.700 -0.085 0.000 1.027 652 T CA 0.237 62.285 62.100 -0.088 0.000 0.988 652 T CB 1.713 70.556 68.868 -0.042 0.000 1.043 652 T HN 1.834 nan 8.240 nan 0.000 0.461 653 A N 1.528 124.292 122.820 -0.093 0.000 2.515 653 A HA 0.963 5.282 4.320 -0.002 0.000 0.296 653 A C -0.484 177.183 177.584 0.137 0.000 1.094 653 A CA -0.810 51.256 52.037 0.047 0.000 0.718 653 A CB 2.280 21.354 19.000 0.123 0.000 1.307 653 A HN 0.759 nan 8.150 nan 0.000 0.408 654 T N 0.346 114.987 114.554 0.145 0.000 2.868 654 T HA 0.664 5.013 4.350 -0.002 0.000 0.306 654 T C -1.525 173.321 174.700 0.243 0.000 1.224 654 T CA -0.365 61.836 62.100 0.168 0.000 1.012 654 T CB 1.183 70.034 68.868 -0.028 0.000 1.221 654 T HN 1.018 nan 8.240 nan 0.000 0.499 655 M N 3.547 123.360 119.600 0.356 0.000 2.183 655 M HA 0.383 4.862 4.480 -0.002 0.000 0.277 655 M C -1.612 174.931 176.300 0.405 0.000 0.995 655 M CA -0.599 54.917 55.300 0.361 0.000 0.969 655 M CB 1.582 34.496 32.600 0.525 0.000 1.659 655 M HN 0.578 nan 8.290 nan 0.000 0.462 656 D N 4.695 125.325 120.400 0.384 0.000 2.551 656 D HA 0.120 4.759 4.640 -0.002 0.000 0.223 656 D C -1.150 175.356 176.300 0.343 0.000 1.144 656 D CA 0.128 54.386 54.000 0.430 0.000 1.025 656 D CB -0.209 40.855 40.800 0.440 0.000 1.085 656 D HN 0.417 nan 8.370 nan 0.000 0.506 657 F N 2.294 122.386 119.950 0.237 0.000 2.443 657 F HA 0.349 4.875 4.527 -0.002 0.000 0.353 657 F C -0.018 175.892 175.800 0.183 0.000 1.101 657 F CA 0.061 58.182 58.000 0.201 0.000 1.226 657 F CB 0.914 40.069 39.000 0.257 0.000 1.140 657 F HN 0.003 nan 8.300 nan 0.000 0.557 658 T N 6.470 120.549 114.554 -0.792 0.000 2.921 658 T HA 0.234 4.583 4.350 -0.002 0.000 0.297 658 T C -0.531 173.563 174.700 -1.010 0.000 1.013 658 T CA -0.998 60.715 62.100 -0.644 0.000 0.990 658 T CB 1.045 69.770 68.868 -0.238 0.000 1.023 658 T HN 0.698 nan 8.240 nan 0.000 0.447 659 N N 2.255 120.545 118.700 -0.684 0.000 2.347 659 N HA 0.046 4.785 4.740 -0.002 0.000 0.253 659 N C 1.767 177.306 175.510 0.048 0.000 1.274 659 N CA -0.865 52.069 53.050 -0.192 0.000 0.941 659 N CB 0.407 38.997 38.487 0.172 0.000 1.200 659 N HN 0.875 nan 8.380 nan 0.000 0.514 660 W N 0.982 122.401 121.300 0.198 0.000 2.331 660 W HA -0.191 4.468 4.660 -0.002 0.000 0.291 660 W C 0.200 176.790 176.519 0.119 0.000 1.214 660 W CA 1.505 58.968 57.345 0.197 0.000 1.228 660 W CB -1.175 28.426 29.460 0.235 0.000 1.135 660 W HN 0.798 nan 8.180 nan 0.000 0.537 661 N N 0.287 118.433 118.700 -0.923 0.000 2.282 661 N HA 0.126 4.865 4.740 -0.002 0.000 0.240 661 N C -0.166 175.083 175.510 -0.435 0.000 1.182 661 N CA -0.203 52.332 53.050 -0.858 0.000 0.874 661 N CB -0.147 37.431 38.487 -1.514 0.000 1.126 661 N HN -0.153 nan 8.380 nan 0.000 0.516 662 Q N 0.441 120.071 119.800 -0.282 0.000 2.452 662 Q HA -0.164 4.175 4.340 -0.002 0.000 0.318 662 Q C 0.340 176.243 176.000 -0.162 0.000 1.386 662 Q CA 1.468 57.165 55.803 -0.176 0.000 0.872 662 Q CB -2.316 26.351 28.738 -0.119 0.000 1.151 662 Q HN 0.757 nan 8.270 nan 0.000 0.417 663 T N -3.874 110.578 114.554 -0.170 0.000 3.004 663 T HA 0.488 4.837 4.350 -0.002 0.000 0.266 663 T C 0.273 174.945 174.700 -0.046 0.000 0.986 663 T CA 0.123 62.158 62.100 -0.108 0.000 0.902 663 T CB 0.550 69.344 68.868 -0.123 0.000 1.118 663 T HN 0.324 nan 8.240 nan 0.000 0.522 664 L N 2.002 123.202 121.223 -0.038 0.000 2.445 664 L HA 0.758 5.097 4.340 -0.002 0.000 0.262 664 L C -1.137 175.740 176.870 0.012 0.000 0.974 664 L CA -0.374 54.485 54.840 0.032 0.000 0.822 664 L CB 2.349 44.484 42.059 0.127 0.000 1.339 664 L HN 0.348 nan 8.230 nan 0.000 0.409 665 T N 1.232 115.822 114.554 0.060 0.000 2.901 665 T HA 0.983 5.332 4.350 -0.002 0.000 0.293 665 T C -0.766 174.041 174.700 0.178 0.000 1.084 665 T CA -0.295 61.856 62.100 0.086 0.000 1.008 665 T CB 2.076 70.965 68.868 0.035 0.000 1.170 665 T HN 1.242 nan 8.240 nan 0.000 0.509 666 A N 1.179 124.160 122.820 0.268 0.000 2.572 666 A HA 0.531 4.850 4.320 -0.002 0.000 0.303 666 A C -1.615 176.166 177.584 0.329 0.000 1.059 666 A CA -0.881 51.285 52.037 0.213 0.000 0.788 666 A CB 0.529 19.696 19.000 0.279 0.000 1.282 666 A HN 0.929 nan 8.150 nan 0.000 0.397 667 H N 2.087 121.131 119.070 -0.042 0.000 2.872 667 H HA 0.349 4.904 4.556 -0.001 0.000 0.273 667 H C -0.187 175.102 175.328 -0.064 0.000 1.205 667 H CA 0.263 56.265 56.048 -0.078 0.000 1.342 667 H CB 0.427 29.929 29.762 -0.433 0.000 1.469 667 H HN 0.477 nan 8.280 nan 0.000 0.487 668 K N 2.164 122.628 120.400 0.108 0.000 2.211 668 K HA 0.532 4.851 4.320 -0.002 0.000 0.275 668 K C -0.235 176.041 176.600 -0.540 0.000 1.024 668 K CA -0.462 55.689 56.287 -0.226 0.000 0.887 668 K CB 1.472 33.897 32.500 -0.125 0.000 1.084 668 K HN 0.365 nan 8.250 nan 0.000 0.463 669 S N 1.595 116.843 115.700 -0.754 0.000 2.599 669 S HA 0.542 5.011 4.470 -0.002 0.000 0.287 669 S C -1.370 172.694 174.600 -0.894 0.000 1.105 669 S CA -0.936 56.890 58.200 -0.623 0.000 0.899 669 S CB 1.260 64.369 63.200 -0.152 0.000 1.100 669 S HN 0.449 nan 8.310 nan 0.000 0.482 670 W N 1.412 122.471 121.300 -0.402 0.000 2.915 670 W HA 0.511 5.170 4.660 -0.001 0.000 0.337 670 W C -1.958 174.162 176.519 -0.665 0.000 1.102 670 W CA -0.742 56.370 57.345 -0.389 0.000 1.224 670 W CB 1.393 30.677 29.460 -0.292 0.000 1.416 670 W HN 0.518 nan 8.180 nan 0.000 0.503 671 F N 2.327 122.319 119.950 0.070 0.000 2.532 671 F HA 0.381 4.908 4.527 -0.001 0.000 0.365 671 F C 0.239 176.048 175.800 0.016 0.000 1.112 671 F CA -0.798 57.243 58.000 0.069 0.000 1.082 671 F CB 0.867 39.907 39.000 0.068 0.000 1.319 671 F HN -0.068 nan 8.300 nan 0.000 0.457 672 M N 4.849 124.504 119.600 0.092 0.000 2.156 672 M HA 0.295 4.774 4.480 -0.002 0.000 0.345 672 M C -0.435 175.908 176.300 0.071 0.000 1.398 672 M CA 0.282 55.594 55.300 0.020 0.000 1.148 672 M CB 0.419 33.025 32.600 0.010 0.000 1.663 672 M HN 0.481 nan 8.290 nan 0.000 0.464 673 L N 4.438 125.701 121.223 0.066 0.000 2.784 673 L HA 0.293 4.632 4.340 -0.002 0.000 0.241 673 L C 0.866 177.761 176.870 0.042 0.000 1.352 673 L CA -0.191 54.686 54.840 0.062 0.000 0.911 673 L CB -0.012 42.087 42.059 0.067 0.000 1.227 673 L HN 0.857 nan 8.230 nan 0.000 0.501 674 K N 1.265 121.684 120.400 0.032 0.000 10.660 674 K HA -0.304 4.015 4.320 -0.002 0.000 0.523 674 K C 0.586 177.232 176.600 0.077 0.000 0.379 674 K CA 2.521 58.817 56.287 0.014 0.000 1.947 674 K CB -0.727 31.770 32.500 -0.004 0.000 0.758 674 K HN 0.715 nan 8.250 nan 0.000 1.189 675 D N 0.842 121.322 120.400 0.134 0.000 2.538 675 D HA 0.203 4.842 4.640 -0.002 0.000 0.231 675 D C -0.322 176.093 176.300 0.192 0.000 1.229 675 D CA 0.001 54.167 54.000 0.277 0.000 0.828 675 D CB 0.265 41.162 40.800 0.161 0.000 1.035 675 D HN 0.569 nan 8.370 nan 0.000 0.495 676 K N -0.963 119.518 120.400 0.134 0.000 2.685 676 K HA 0.547 4.866 4.320 -0.002 0.000 0.290 676 K C -1.891 174.703 176.600 -0.010 0.000 1.018 676 K CA -0.936 55.353 56.287 0.005 0.000 0.860 676 K CB 0.721 33.237 32.500 0.026 0.000 1.498 676 K HN -0.111 nan 8.250 nan 0.000 0.390 677 I N 1.044 121.586 120.570 -0.047 0.000 2.499 677 I HA 0.445 4.614 4.170 -0.002 0.000 0.288 677 I C -0.744 175.461 176.117 0.147 0.000 1.048 677 I CA -0.463 60.785 61.300 -0.086 0.000 1.062 677 I CB 2.012 39.703 38.000 -0.516 0.000 1.238 677 I HN 0.843 nan 8.210 nan 0.000 0.426 678 A N 5.774 128.726 122.820 0.220 0.000 2.309 678 A HA 0.808 5.127 4.320 -0.002 0.000 0.298 678 A C -1.131 176.623 177.584 0.283 0.000 1.165 678 A CA -0.163 52.091 52.037 0.362 0.000 0.821 678 A CB 0.137 19.355 19.000 0.364 0.000 1.102 678 A HN 0.445 nan 8.150 nan 0.000 0.500 679 F N 2.170 122.089 119.950 -0.051 0.000 2.402 679 F HA 0.521 5.048 4.527 -0.001 0.000 0.355 679 F C -0.066 175.669 175.800 -0.109 0.000 1.123 679 F CA -0.432 57.446 58.000 -0.202 0.000 1.021 679 F CB 1.453 40.079 39.000 -0.623 0.000 1.160 679 F HN 0.321 nan 8.300 nan 0.000 0.451 680 L N 2.948 124.201 121.223 0.050 0.000 2.365 680 L HA 0.858 5.197 4.340 -0.002 0.000 0.273 680 L C 0.074 176.606 176.870 -0.564 0.000 1.000 680 L CA -0.836 53.922 54.840 -0.137 0.000 0.819 680 L CB 2.227 44.289 42.059 0.006 0.000 1.284 680 L HN 0.721 nan 8.230 nan 0.000 0.418 681 G N 0.860 108.942 108.800 -1.197 0.000 2.687 681 G HA2 0.665 4.624 3.960 -0.002 0.000 0.301 681 G HA3 0.665 4.624 3.960 -0.002 0.000 0.301 681 G C -0.973 173.552 174.900 -0.626 0.000 1.416 681 G CA -0.267 44.120 45.100 -1.188 0.000 1.005 681 G HN 0.609 nan 8.290 nan 0.000 0.509 682 S N 0.532 116.024 115.700 -0.345 0.000 2.685 682 S HA 0.575 5.044 4.470 -0.002 0.000 0.282 682 S C 0.305 174.712 174.600 -0.321 0.000 1.159 682 S CA -0.343 57.691 58.200 -0.276 0.000 0.833 682 S CB 1.508 64.581 63.200 -0.212 0.000 1.151 682 S HN 1.235 nan 8.310 nan 0.000 0.485 683 N N -0.260 118.246 118.700 -0.323 0.000 2.735 683 N HA -0.147 4.592 4.740 -0.002 0.000 0.248 683 N C -0.992 174.369 175.510 -0.248 0.000 1.083 683 N CA 0.297 53.125 53.050 -0.370 0.000 0.703 683 N CB -1.106 36.917 38.487 -0.773 0.000 1.005 683 N HN 0.693 nan 8.380 nan 0.000 0.550 684 I N 1.789 122.250 120.570 -0.181 0.000 2.436 684 I HA 0.029 4.198 4.170 -0.002 0.000 0.289 684 I C 0.479 176.559 176.117 -0.063 0.000 1.083 684 I CA 0.538 61.770 61.300 -0.114 0.000 1.372 684 I CB 0.869 38.742 38.000 -0.212 0.000 1.408 684 I HN 0.164 nan 8.210 nan 0.000 0.516 685 Q N 5.211 124.998 119.800 -0.022 0.000 2.397 685 Q HA 0.478 4.817 4.340 -0.002 0.000 0.275 685 Q C -0.912 175.101 176.000 0.022 0.000 1.090 685 Q CA -1.027 54.771 55.803 -0.009 0.000 0.809 685 Q CB 2.767 31.486 28.738 -0.031 0.000 1.362 685 Q HN 0.470 nan 8.270 nan 0.000 0.431 686 N N 0.032 118.746 118.700 0.022 0.000 2.500 686 N HA 0.193 4.932 4.740 -0.002 0.000 0.291 686 N C -0.638 174.878 175.510 0.010 0.000 1.092 686 N CA -0.324 52.744 53.050 0.029 0.000 0.890 686 N CB 1.688 40.209 38.487 0.056 0.000 1.466 686 N HN 0.641 nan 8.380 nan 0.000 0.507 687 T N -0.887 113.664 114.554 -0.004 0.000 3.105 687 T HA 0.208 4.557 4.350 -0.002 0.000 0.253 687 T C 0.750 175.442 174.700 -0.014 0.000 1.047 687 T CA -0.067 62.025 62.100 -0.013 0.000 0.944 687 T CB -0.348 68.505 68.868 -0.026 0.000 1.016 687 T HN 0.407 nan 8.240 nan 0.000 0.544 688 S N 1.137 116.833 115.700 -0.007 0.000 2.758 688 S HA 0.463 4.932 4.470 -0.002 0.000 0.292 688 S C 1.064 175.669 174.600 0.009 0.000 1.131 688 S CA -0.028 58.169 58.200 -0.004 0.000 0.997 688 S CB 1.215 64.413 63.200 -0.003 0.000 1.111 688 S HN 0.325 nan 8.310 nan 0.000 0.552 689 T N -2.067 112.493 114.554 0.011 0.000 3.122 689 T HA 0.262 4.611 4.350 -0.002 0.000 0.250 689 T C -0.275 174.437 174.700 0.019 0.000 1.067 689 T CA -0.387 61.720 62.100 0.013 0.000 0.966 689 T CB -0.547 68.326 68.868 0.009 0.000 1.002 689 T HN 0.533 nan 8.240 nan 0.000 0.542 690 D N 3.211 123.629 120.400 0.030 0.000 2.253 690 D HA 0.282 4.921 4.640 -0.002 0.000 0.249 690 D C 0.402 176.727 176.300 0.041 0.000 1.049 690 D CA -0.079 53.945 54.000 0.039 0.000 0.929 690 D CB 1.662 42.502 40.800 0.065 0.000 1.176 690 D HN 0.384 nan 8.370 nan 0.000 0.437 691 T N -1.862 112.712 114.554 0.033 0.000 2.897 691 T HA 0.561 4.910 4.350 -0.002 0.000 0.294 691 T C -0.079 174.656 174.700 0.057 0.000 1.004 691 T CA -0.893 61.228 62.100 0.034 0.000 1.106 691 T CB 1.307 70.181 68.868 0.010 0.000 0.949 691 T HN 0.378 nan 8.240 nan 0.000 0.520 692 A N 1.731 124.598 122.820 0.077 0.000 2.337 692 A HA 0.943 5.262 4.320 -0.002 0.000 0.329 692 A C -0.041 177.599 177.584 0.093 0.000 1.146 692 A CA -0.615 51.498 52.037 0.127 0.000 0.800 692 A CB 1.028 20.141 19.000 0.188 0.000 1.220 692 A HN 1.702 nan 8.150 nan 0.000 0.472 693 A N 0.729 123.608 122.820 0.098 0.000 2.601 693 A HA 0.786 5.105 4.320 -0.002 0.000 0.291 693 A C -0.546 177.068 177.584 0.049 0.000 1.075 693 A CA -0.425 51.567 52.037 -0.075 0.000 0.671 693 A CB 0.951 19.887 19.000 -0.106 0.000 1.277 693 A HN 0.875 nan 8.150 nan 0.000 0.417 694 T N 1.698 116.234 114.554 -0.031 0.000 2.797 694 T HA 0.555 4.904 4.350 -0.002 0.000 0.279 694 T C -0.288 174.383 174.700 -0.048 0.000 0.991 694 T CA -0.015 62.122 62.100 0.062 0.000 0.979 694 T CB 1.162 70.094 68.868 0.107 0.000 0.943 694 T HN 0.582 nan 8.240 nan 0.000 0.444 695 T N 4.338 118.884 114.554 -0.013 0.000 2.723 695 T HA 0.270 4.619 4.350 -0.002 0.000 0.297 695 T C 1.684 176.361 174.700 -0.037 0.000 0.925 695 T CA -0.319 61.763 62.100 -0.031 0.000 1.030 695 T CB 0.101 68.977 68.868 0.012 0.000 0.905 695 T HN 0.463 nan 8.240 nan 0.000 0.502 696 I N 1.601 122.062 120.570 -0.181 0.000 2.353 696 I HA 0.019 4.188 4.170 -0.002 0.000 0.248 696 I C 0.970 176.982 176.117 -0.175 0.000 1.119 696 I CA 1.054 62.134 61.300 -0.366 0.000 1.417 696 I CB 0.258 37.806 38.000 -0.754 0.000 1.078 696 I HN 0.531 nan 8.210 nan 0.000 0.421 697 D N -0.880 119.449 120.400 -0.119 0.000 2.728 697 D HA 0.184 4.823 4.640 -0.002 0.000 0.249 697 D C -1.436 174.860 176.300 -0.007 0.000 1.225 697 D CA -0.422 53.599 54.000 0.035 0.000 0.748 697 D CB 1.427 42.250 40.800 0.039 0.000 1.326 697 D HN -0.075 nan 8.370 nan 0.000 0.426 698 Q N 2.372 122.199 119.800 0.045 0.000 3.147 698 Q HA 0.325 4.664 4.340 -0.002 0.000 0.224 698 Q C -1.435 174.711 176.000 0.244 0.000 0.901 698 Q CA -0.631 55.229 55.803 0.095 0.000 0.729 698 Q CB 1.061 29.805 28.738 0.009 0.000 1.363 698 Q HN 0.219 nan 8.270 nan 0.000 0.467 699 R N 2.119 122.753 120.500 0.224 0.000 2.265 699 R HA 0.301 4.640 4.340 -0.002 0.000 0.319 699 R C -0.940 175.450 176.300 0.151 0.000 1.006 699 R CA -0.308 55.950 56.100 0.264 0.000 0.880 699 R CB 0.983 31.334 30.300 0.085 0.000 1.077 699 R HN 0.299 nan 8.270 nan 0.000 0.454 700 K N 4.837 125.220 120.400 -0.030 0.000 2.339 700 K HA 0.209 4.528 4.320 -0.002 0.000 0.286 700 K C -0.648 175.740 176.600 -0.354 0.000 1.050 700 K CA -0.257 55.550 56.287 -0.800 0.000 0.956 700 K CB 0.444 32.286 32.500 -1.096 0.000 0.990 700 K HN 0.508 nan 8.250 nan 0.000 0.475 701 L N 3.012 124.024 121.223 -0.351 0.000 2.416 701 L HA 0.375 4.714 4.340 -0.002 0.000 0.262 701 L C 0.018 176.770 176.870 -0.197 0.000 1.093 701 L CA -0.785 53.957 54.840 -0.163 0.000 0.801 701 L CB 1.231 43.239 42.059 -0.085 0.000 1.191 701 L HN 0.639 nan 8.230 nan 0.000 0.459 702 E N -0.405 119.692 120.200 -0.171 0.000 2.158 702 E HA 0.145 4.494 4.350 -0.002 0.000 0.271 702 E C 0.327 176.849 176.600 -0.130 0.000 0.911 702 E CA -0.261 56.048 56.400 -0.152 0.000 0.767 702 E CB 1.808 31.415 29.700 -0.155 0.000 1.120 702 E HN 0.690 nan 8.360 nan 0.000 0.405 703 S N 1.521 117.163 115.700 -0.096 0.000 2.399 703 S HA -0.219 4.250 4.470 -0.002 0.000 0.231 703 S C 1.928 176.485 174.600 -0.071 0.000 1.022 703 S CA 1.492 59.648 58.200 -0.074 0.000 0.983 703 S CB -0.227 62.941 63.200 -0.052 0.000 0.803 703 S HN 0.492 nan 8.310 nan 0.000 0.480 704 S N 2.069 117.726 115.700 -0.072 0.000 2.406 704 S HA 0.047 4.517 4.470 -0.002 0.000 0.228 704 S C 0.732 175.280 174.600 -0.086 0.000 1.020 704 S CA 0.270 58.433 58.200 -0.062 0.000 0.965 704 S CB -0.725 62.447 63.200 -0.046 0.000 0.798 704 S HN 0.660 nan 8.310 nan 0.000 0.488 705 N N 3.316 121.936 118.700 -0.133 0.000 2.976 705 N HA 0.310 5.049 4.740 -0.002 0.000 0.255 705 N C -3.008 172.335 175.510 -0.278 0.000 1.312 705 N CA -1.314 51.623 53.050 -0.189 0.000 0.897 705 N CB 1.458 39.814 38.487 -0.219 0.000 1.184 705 N HN 0.418 nan 8.380 nan 0.000 0.497 706 P HA 0.032 nan 4.420 nan 0.000 0.271 706 P C -1.039 176.160 177.300 -0.169 0.000 1.218 706 P CA 0.170 63.176 63.100 -0.157 0.000 0.780 706 P CB 0.822 32.479 31.700 -0.071 0.000 0.901 707 Y N 0.960 121.224 120.300 -0.061 0.000 2.334 707 Y HA 0.356 4.905 4.550 -0.002 0.000 0.328 707 Y C 1.226 177.085 175.900 -0.069 0.000 1.130 707 Y CA -0.167 57.891 58.100 -0.070 0.000 1.163 707 Y CB 1.383 39.785 38.460 -0.096 0.000 1.207 707 Y HN 0.281 nan 8.280 nan 0.000 0.471 708 K N 2.400 122.890 120.400 0.151 0.000 2.265 708 K HA 0.597 4.916 4.320 -0.002 0.000 0.267 708 K C -1.632 174.922 176.600 -0.077 0.000 0.994 708 K CA -0.458 55.823 56.287 -0.010 0.000 0.860 708 K CB 0.677 33.185 32.500 0.013 0.000 1.099 708 K HN 0.479 nan 8.250 nan 0.000 0.448 709 V N 5.416 125.216 119.914 -0.189 0.000 2.439 709 V HA 0.327 4.446 4.120 -0.002 0.000 0.282 709 V C -0.910 175.021 176.094 -0.271 0.000 1.039 709 V CA -0.559 61.644 62.300 -0.162 0.000 0.913 709 V CB 0.563 32.301 31.823 -0.141 0.000 0.983 709 V HN 0.623 nan 8.190 nan 0.000 0.460 710 Y N 2.560 122.874 120.300 0.023 0.000 2.409 710 Y HA 0.675 5.224 4.550 -0.002 0.000 0.343 710 Y C -0.140 175.778 175.900 0.030 0.000 0.973 710 Y CA -0.957 57.181 58.100 0.064 0.000 1.064 710 Y CB 2.189 40.741 38.460 0.153 0.000 1.207 710 Y HN 0.331 nan 8.280 nan 0.000 0.452 711 V N 3.659 123.665 119.914 0.154 0.000 2.444 711 V HA 0.273 4.392 4.120 -0.002 0.000 0.294 711 V C -0.434 175.754 176.094 0.157 0.000 1.022 711 V CA -1.287 61.058 62.300 0.075 0.000 0.850 711 V CB 1.319 33.090 31.823 -0.087 0.000 0.992 711 V HN 0.945 nan 8.190 nan 0.000 0.426 712 N N 3.390 122.199 118.700 0.183 0.000 2.735 712 N HA -0.209 4.530 4.740 -0.002 0.000 0.248 712 N C 0.472 176.079 175.510 0.161 0.000 1.083 712 N CA 1.361 54.512 53.050 0.168 0.000 0.703 712 N CB -1.025 37.539 38.487 0.129 0.000 1.005 712 N HN 1.076 nan 8.380 nan 0.000 0.550 713 D N -2.200 118.322 120.400 0.203 0.000 3.012 713 D HA -0.184 4.455 4.640 -0.002 0.000 0.222 713 D C -0.957 175.501 176.300 0.264 0.000 1.167 713 D CA 1.300 55.400 54.000 0.167 0.000 0.854 713 D CB -0.192 40.637 40.800 0.049 0.000 1.107 713 D HN 0.357 nan 8.370 nan 0.000 0.421 714 K N 1.023 121.598 120.400 0.293 0.000 2.376 714 K HA 0.332 4.651 4.320 -0.002 0.000 0.257 714 K C -0.047 176.669 176.600 0.193 0.000 0.939 714 K CA -0.644 55.788 56.287 0.241 0.000 0.809 714 K CB 1.539 34.126 32.500 0.146 0.000 1.121 714 K HN 0.283 nan 8.250 nan 0.000 0.425 715 E N 1.719 121.966 120.200 0.077 0.000 2.502 715 E HA 0.136 4.485 4.350 -0.002 0.000 0.261 715 E C -0.881 175.668 176.600 -0.084 0.000 0.974 715 E CA 0.054 56.321 56.400 -0.222 0.000 0.936 715 E CB 0.539 30.092 29.700 -0.245 0.000 0.926 715 E HN 0.606 nan 8.360 nan 0.000 0.459 716 A N 3.465 126.216 122.820 -0.114 0.000 2.401 716 A HA 0.499 4.818 4.320 -0.002 0.000 0.310 716 A C -0.939 176.629 177.584 -0.027 0.000 1.075 716 A CA -0.720 51.312 52.037 -0.008 0.000 0.746 716 A CB 2.061 21.063 19.000 0.004 0.000 1.277 716 A HN 0.495 nan 8.150 nan 0.000 0.425 717 S N 1.698 117.415 115.700 0.028 0.000 2.461 717 S HA 0.478 4.947 4.470 -0.002 0.000 0.322 717 S C -0.247 174.380 174.600 0.044 0.000 1.063 717 S CA -0.355 57.852 58.200 0.012 0.000 1.120 717 S CB 0.089 63.293 63.200 0.006 0.000 0.968 717 S HN 0.529 nan 8.310 nan 0.000 0.467 718 L N 3.399 124.638 121.223 0.026 0.000 2.395 718 L HA 0.538 4.877 4.340 -0.002 0.000 0.269 718 L C 0.923 177.807 176.870 0.024 0.000 1.133 718 L CA -0.375 54.489 54.840 0.040 0.000 0.812 718 L CB 0.934 43.000 42.059 0.012 0.000 1.125 718 L HN 0.607 nan 8.230 nan 0.000 0.452 719 T N -3.228 111.342 114.554 0.027 0.000 2.864 719 T HA 0.201 4.550 4.350 -0.002 0.000 0.289 719 T C 0.563 175.269 174.700 0.010 0.000 1.082 719 T CA -0.799 61.309 62.100 0.012 0.000 1.009 719 T CB 1.898 70.770 68.868 0.006 0.000 1.234 719 T HN 0.665 nan 8.240 nan 0.000 0.526 720 E N -0.068 120.134 120.200 0.004 0.000 2.110 720 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 720 E C 0.770 177.368 176.600 -0.003 0.000 0.988 720 E CA 0.697 57.097 56.400 0.001 0.000 0.804 720 E CB 0.124 29.823 29.700 -0.002 0.000 0.745 720 E HN 0.628 nan 8.360 nan 0.000 0.458 721 Q N 1.463 121.259 119.800 -0.006 0.000 2.304 721 Q HA 0.014 4.353 4.340 -0.002 0.000 0.260 721 Q C -0.789 175.206 176.000 -0.009 0.000 0.965 721 Q CA -0.165 55.631 55.803 -0.013 0.000 0.898 721 Q CB 0.972 29.699 28.738 -0.018 0.000 1.196 721 Q HN 0.084 nan 8.270 nan 0.000 0.402 722 E N 3.499 123.691 120.200 -0.014 0.000 2.417 722 E HA -0.029 4.320 4.350 -0.002 0.000 0.261 722 E C -0.995 175.594 176.600 -0.018 0.000 1.000 722 E CA 0.429 56.824 56.400 -0.009 0.000 0.919 722 E CB 0.561 30.248 29.700 -0.021 0.000 0.955 722 E HN 0.347 nan 8.360 nan 0.000 0.455 723 K N 3.808 124.214 120.400 0.010 0.000 2.221 723 K HA 0.267 4.586 4.320 -0.002 0.000 0.258 723 K C -1.078 175.456 176.600 -0.109 0.000 0.944 723 K CA -0.920 55.320 56.287 -0.078 0.000 0.823 723 K CB 1.344 33.792 32.500 -0.086 0.000 1.113 723 K HN 0.473 nan 8.250 nan 0.000 0.431 724 D N 1.689 121.942 120.400 -0.245 0.000 2.210 724 D HA 0.183 4.822 4.640 -0.002 0.000 0.249 724 D C -0.749 175.299 176.300 -0.420 0.000 1.062 724 D CA 0.056 53.941 54.000 -0.192 0.000 0.891 724 D CB 0.890 41.606 40.800 -0.140 0.000 1.186 724 D HN 0.354 nan 8.370 nan 0.000 0.432 725 Y N 1.459 121.702 120.300 -0.095 0.000 2.646 725 Y HA 0.233 4.782 4.550 -0.002 0.000 0.334 725 Y C -2.070 173.759 175.900 -0.118 0.000 1.004 725 Y CA -1.950 56.094 58.100 -0.095 0.000 1.301 725 Y CB 1.675 40.076 38.460 -0.100 0.000 1.093 725 Y HN 0.096 nan 8.280 nan 0.000 0.530 726 P HA 0.080 nan 4.420 nan 0.000 0.276 726 P C -0.221 177.063 177.300 -0.026 0.000 1.244 726 P CA -0.007 63.070 63.100 -0.039 0.000 0.801 726 P CB 1.137 32.809 31.700 -0.045 0.000 1.006 727 E N -1.898 118.274 120.200 -0.045 0.000 2.389 727 E HA -0.127 4.222 4.350 -0.002 0.000 0.243 727 E C -0.547 176.033 176.600 -0.034 0.000 1.154 727 E CA 0.912 57.294 56.400 -0.030 0.000 0.723 727 E CB -2.758 26.941 29.700 -0.002 0.000 1.261 727 E HN 0.463 nan 8.360 nan 0.000 0.390 728 T N 0.684 115.169 114.554 -0.115 0.000 2.794 728 T HA 0.234 4.583 4.350 -0.002 0.000 0.296 728 T C 1.336 175.974 174.700 -0.103 0.000 0.949 728 T CA -0.010 62.008 62.100 -0.137 0.000 1.101 728 T CB 1.530 70.208 68.868 -0.317 0.000 0.905 728 T HN 0.186 nan 8.240 nan 0.000 0.516 729 Q N 2.555 122.411 119.800 0.092 0.000 2.396 729 Q HA 0.183 4.522 4.340 -0.002 0.000 0.220 729 Q C 0.458 176.732 176.000 0.456 0.000 0.900 729 Q CA 0.197 56.137 55.803 0.228 0.000 0.925 729 Q CB 0.578 29.449 28.738 0.221 0.000 1.065 729 Q HN 0.767 nan 8.270 nan 0.000 0.535 730 S N -2.173 113.791 115.700 0.440 0.000 2.567 730 S HA 0.703 5.172 4.470 -0.002 0.000 0.270 730 S C -1.367 173.498 174.600 0.443 0.000 1.152 730 S CA -0.888 57.658 58.200 0.576 0.000 0.835 730 S CB 1.626 65.183 63.200 0.596 0.000 1.115 730 S HN -0.080 nan 8.310 nan 0.000 0.459 731 V N 2.086 122.270 119.914 0.449 0.000 2.686 731 V HA 0.745 4.864 4.120 -0.002 0.000 0.306 731 V C -1.607 174.594 176.094 0.177 0.000 1.065 731 V CA -0.527 61.922 62.300 0.247 0.000 0.894 731 V CB 1.670 33.581 31.823 0.146 0.000 1.004 731 V HN 0.919 nan 8.190 nan 0.000 0.424 732 F N 5.303 125.219 119.950 -0.057 0.000 2.539 732 F HA 0.687 5.213 4.527 -0.002 0.000 0.318 732 F C -0.887 174.858 175.800 -0.092 0.000 1.135 732 F CA -0.766 57.077 58.000 -0.262 0.000 0.915 732 F CB 1.600 40.396 39.000 -0.340 0.000 1.176 732 F HN 0.312 nan 8.300 nan 0.000 0.440 733 L N 5.660 126.350 121.223 -0.889 0.000 2.262 733 L HA 0.421 4.760 4.340 -0.002 0.000 0.288 733 L C -0.332 176.084 176.870 -0.756 0.000 1.035 733 L CA -0.442 53.946 54.840 -0.754 0.000 0.820 733 L CB 1.321 42.732 42.059 -1.082 0.000 1.204 733 L HN 0.611 nan 8.230 nan 0.000 0.424 734 E N 2.709 122.830 120.200 -0.132 0.000 2.134 734 E HA 0.335 4.684 4.350 -0.002 0.000 0.278 734 E C -0.867 175.895 176.600 0.270 0.000 0.959 734 E CA -0.186 56.290 56.400 0.127 0.000 0.783 734 E CB 1.692 31.692 29.700 0.500 0.000 1.095 734 E HN 0.535 nan 8.360 nan 0.000 0.399 735 S N 2.009 117.816 115.700 0.180 0.000 2.718 735 S HA 0.216 4.685 4.470 -0.002 0.000 0.300 735 S C 1.015 175.638 174.600 0.038 0.000 1.117 735 S CA -0.056 58.156 58.200 0.019 0.000 1.002 735 S CB 1.412 64.556 63.200 -0.094 0.000 1.092 735 S HN 0.584 nan 8.310 nan 0.000 0.542 736 S N 0.711 116.405 115.700 -0.010 0.000 2.489 736 S HA 0.052 4.521 4.470 -0.002 0.000 0.228 736 S C 0.205 174.818 174.600 0.021 0.000 0.995 736 S CA 0.378 58.587 58.200 0.015 0.000 0.934 736 S CB -0.309 62.888 63.200 -0.005 0.000 0.771 736 S HN 0.704 nan 8.310 nan 0.000 0.522 737 D N 1.807 122.211 120.400 0.008 0.000 2.414 737 D HA 0.367 5.006 4.640 -0.002 0.000 0.232 737 D C 1.137 177.465 176.300 0.046 0.000 1.070 737 D CA -0.068 53.946 54.000 0.024 0.000 0.839 737 D CB 1.861 42.666 40.800 0.008 0.000 1.079 737 D HN 0.163 nan 8.370 nan 0.000 0.521 738 S N 3.882 119.622 115.700 0.066 0.000 2.419 738 S HA -0.164 4.305 4.470 -0.002 0.000 0.235 738 S C 1.394 176.042 174.600 0.080 0.000 1.019 738 S CA 0.627 58.878 58.200 0.086 0.000 0.982 738 S CB -0.083 63.170 63.200 0.089 0.000 0.789 738 S HN 0.334 nan 8.310 nan 0.000 0.490 739 K N 1.220 121.666 120.400 0.076 0.000 2.555 739 K HA 0.184 4.503 4.320 -0.002 0.000 0.193 739 K C 1.004 177.654 176.600 0.083 0.000 1.032 739 K CA 0.495 56.837 56.287 0.092 0.000 1.004 739 K CB -0.057 32.504 32.500 0.103 0.000 0.804 739 K HN 0.562 nan 8.250 nan 0.000 0.496 740 K N 0.004 120.441 120.400 0.063 0.000 2.402 740 K HA 0.121 4.440 4.320 -0.002 0.000 0.204 740 K C -0.138 176.527 176.600 0.108 0.000 1.056 740 K CA -0.285 56.045 56.287 0.073 0.000 1.069 740 K CB 0.563 33.072 32.500 0.016 0.000 0.888 740 K HN -0.023 nan 8.250 nan 0.000 0.546 741 N N 1.628 120.345 118.700 0.029 0.000 2.492 741 N HA 0.157 4.896 4.740 -0.002 0.000 0.260 741 N C -0.512 174.825 175.510 -0.289 0.000 1.215 741 N CA 0.492 53.456 53.050 -0.143 0.000 0.923 741 N CB 0.692 39.123 38.487 -0.093 0.000 1.092 741 N HN 0.063 nan 8.380 nan 0.000 0.448 742 I N 0.247 120.476 120.570 -0.568 0.000 2.512 742 I HA 0.414 4.583 4.170 -0.002 0.000 0.287 742 I C 0.399 176.082 176.117 -0.723 0.000 1.069 742 I CA -0.825 60.150 61.300 -0.542 0.000 1.056 742 I CB 2.172 39.919 38.000 -0.421 0.000 1.229 742 I HN 0.379 nan 8.210 nan 0.000 0.429 743 G N 4.725 113.144 108.800 -0.635 0.000 2.482 743 G HA2 0.705 4.664 3.960 -0.002 0.000 0.317 743 G HA3 0.705 4.664 3.960 -0.002 0.000 0.317 743 G C -1.873 172.731 174.900 -0.493 0.000 1.241 743 G CA -0.376 44.299 45.100 -0.708 0.000 0.967 743 G HN 0.398 nan 8.290 nan 0.000 0.482 744 Y N 0.588 120.844 120.300 -0.072 0.000 2.338 744 Y HA 0.465 5.014 4.550 -0.002 0.000 0.333 744 Y C -0.865 175.099 175.900 0.108 0.000 0.968 744 Y CA -0.823 57.222 58.100 -0.091 0.000 1.123 744 Y CB 2.355 40.593 38.460 -0.371 0.000 1.165 744 Y HN 0.514 nan 8.280 nan 0.000 0.452 745 F N 5.200 125.116 119.950 -0.057 0.000 2.402 745 F HA 0.591 5.117 4.527 -0.002 0.000 0.355 745 F C -1.618 173.916 175.800 -0.443 0.000 1.123 745 F CA -2.061 55.862 58.000 -0.128 0.000 1.021 745 F CB 0.285 39.169 39.000 -0.194 0.000 1.160 745 F HN 0.244 nan 8.300 nan 0.000 0.451 746 F N 7.587 127.187 119.950 -0.584 0.000 2.404 746 F HA 0.276 4.802 4.527 -0.001 0.000 0.358 746 F C 0.681 175.876 175.800 -1.009 0.000 1.120 746 F CA -0.452 57.190 58.000 -0.597 0.000 1.144 746 F CB 0.271 39.155 39.000 -0.193 0.000 1.133 746 F HN 0.452 nan 8.300 nan 0.000 0.495 747 F N 1.087 120.707 119.950 -0.549 0.000 2.154 747 F HA -0.163 4.363 4.527 -0.002 0.000 0.301 747 F C 1.024 176.717 175.800 -0.178 0.000 1.087 747 F CA 1.251 58.980 58.000 -0.452 0.000 1.274 747 F CB -0.531 38.362 39.000 -0.179 0.000 1.009 747 F HN 0.201 nan 8.300 nan 0.000 0.485 748 K N -0.298 120.167 120.400 0.107 0.000 2.378 748 K HA 0.275 4.594 4.320 -0.002 0.000 0.252 748 K C -0.490 176.162 176.600 0.087 0.000 0.931 748 K CA -0.761 55.586 56.287 0.101 0.000 0.794 748 K CB 1.703 34.270 32.500 0.112 0.000 1.181 748 K HN -0.175 nan 8.250 nan 0.000 0.425 749 K N 1.512 121.945 120.400 0.055 0.000 2.504 749 K HA 0.022 4.341 4.320 -0.002 0.000 0.278 749 K C -0.427 176.154 176.600 -0.032 0.000 1.025 749 K CA 0.588 56.881 56.287 0.010 0.000 1.093 749 K CB 0.209 32.718 32.500 0.014 0.000 0.873 749 K HN 0.484 nan 8.250 nan 0.000 0.483 750 S N 1.021 116.619 115.700 -0.169 0.000 2.600 750 S HA 0.229 4.698 4.470 -0.002 0.000 0.300 750 S C -0.686 173.760 174.600 -0.258 0.000 1.087 750 S CA -0.892 57.189 58.200 -0.198 0.000 0.965 750 S CB 2.010 65.067 63.200 -0.239 0.000 1.089 750 S HN 0.521 nan 8.310 nan 0.000 0.496 751 S N 1.982 117.588 115.700 -0.157 0.000 2.410 751 S HA 0.611 5.080 4.470 -0.002 0.000 0.304 751 S C -0.256 174.249 174.600 -0.158 0.000 1.095 751 S CA -0.766 57.356 58.200 -0.130 0.000 1.089 751 S CB -1.040 62.118 63.200 -0.070 0.000 0.968 751 S HN 0.574 nan 8.310 nan 0.000 0.480 752 I N 2.014 122.482 120.570 -0.170 0.000 3.206 752 I HA 0.893 5.062 4.170 -0.002 0.000 0.313 752 I C -0.556 175.543 176.117 -0.029 0.000 1.103 752 I CA -1.016 60.192 61.300 -0.154 0.000 0.985 752 I CB 2.310 40.149 38.000 -0.268 0.000 1.240 752 I HN 0.552 nan 8.210 nan 0.000 0.464 753 S N 2.706 118.389 115.700 -0.027 0.000 2.549 753 S HA 0.816 5.285 4.470 -0.002 0.000 0.280 753 S C -0.887 173.730 174.600 0.028 0.000 1.109 753 S CA -0.819 57.412 58.200 0.051 0.000 0.905 753 S CB 1.892 65.085 63.200 -0.011 0.000 1.081 753 S HN 0.751 nan 8.310 nan 0.000 0.477 754 M N 2.110 121.774 119.600 0.107 0.000 2.575 754 M HA 0.669 5.149 4.480 -0.002 0.000 0.284 754 M C -1.083 175.247 176.300 0.051 0.000 1.253 754 M CA -0.543 54.769 55.300 0.021 0.000 0.861 754 M CB 2.731 35.285 32.600 -0.077 0.000 1.733 754 M HN 1.046 nan 8.290 nan 0.000 0.462 755 S N 0.865 116.569 115.700 0.007 0.000 2.565 755 S HA 0.661 5.130 4.470 -0.002 0.000 0.269 755 S C -1.568 173.037 174.600 0.009 0.000 1.153 755 S CA -1.034 57.175 58.200 0.015 0.000 0.835 755 S CB 2.650 65.853 63.200 0.006 0.000 1.122 755 S HN 0.753 nan 8.310 nan 0.000 0.462 756 K N 0.872 121.281 120.400 0.016 0.000 2.502 756 K HA 0.758 5.077 4.320 -0.002 0.000 0.254 756 K C -1.207 175.409 176.600 0.028 0.000 0.947 756 K CA -0.535 55.767 56.287 0.024 0.000 0.834 756 K CB 1.411 33.920 32.500 0.015 0.000 1.112 756 K HN 1.096 nan 8.250 nan 0.000 0.427 757 A N 4.347 127.196 122.820 0.047 0.000 2.594 757 A HA 0.485 4.804 4.320 -0.002 0.000 0.295 757 A C -1.427 176.197 177.584 0.067 0.000 1.071 757 A CA -0.860 51.200 52.037 0.040 0.000 0.685 757 A CB 1.034 20.047 19.000 0.020 0.000 1.285 757 A HN 0.687 nan 8.150 nan 0.000 0.405 758 L N 1.606 122.854 121.223 0.043 0.000 2.360 758 L HA 0.323 4.662 4.340 -0.002 0.000 0.276 758 L C 0.120 177.020 176.870 0.049 0.000 1.121 758 L CA 0.146 55.016 54.840 0.050 0.000 0.845 758 L CB 0.713 42.785 42.059 0.020 0.000 1.143 758 L HN 0.725 nan 8.230 nan 0.000 0.452 759 Q N 4.048 123.900 119.800 0.088 0.000 2.331 759 Q HA 0.465 4.804 4.340 -0.002 0.000 0.267 759 Q C -1.131 174.871 176.000 0.003 0.000 1.006 759 Q CA -0.778 55.032 55.803 0.013 0.000 0.818 759 Q CB 2.770 31.462 28.738 -0.077 0.000 1.276 759 Q HN 0.477 nan 8.270 nan 0.000 0.450 760 K N 0.682 121.063 120.400 -0.032 0.000 2.208 760 K HA 0.881 5.200 4.320 -0.002 0.000 0.247 760 K C -0.316 176.243 176.600 -0.069 0.000 0.953 760 K CA -0.821 55.444 56.287 -0.036 0.000 0.837 760 K CB 1.962 34.450 32.500 -0.021 0.000 1.131 760 K HN 0.748 nan 8.250 nan 0.000 0.431 761 G N -0.337 108.417 108.800 -0.076 0.000 2.356 761 G HA2 0.546 4.505 3.960 -0.002 0.000 0.294 761 G HA3 0.546 4.505 3.960 -0.002 0.000 0.294 761 G C -2.023 172.816 174.900 -0.101 0.000 1.423 761 G CA -0.642 44.397 45.100 -0.101 0.000 0.806 761 G HN 0.629 nan 8.290 nan 0.000 0.527 762 A N -1.105 121.661 122.820 -0.090 0.000 2.413 762 A HA 0.672 4.991 4.320 -0.002 0.000 0.307 762 A C 0.198 177.757 177.584 -0.041 0.000 1.087 762 A CA -0.642 51.377 52.037 -0.030 0.000 0.750 762 A CB 0.930 19.953 19.000 0.037 0.000 1.296 762 A HN 0.884 nan 8.150 nan 0.000 0.423 763 W N 0.884 122.193 121.300 0.014 0.000 2.350 763 W HA -0.103 4.556 4.660 -0.002 0.000 0.289 763 W C 2.086 178.601 176.519 -0.006 0.000 1.215 763 W CA 1.735 59.089 57.345 0.015 0.000 1.236 763 W CB 0.238 29.713 29.460 0.025 0.000 1.130 763 W HN 0.812 nan 8.180 nan 0.000 0.541 764 K N 0.529 121.048 120.400 0.197 0.000 2.209 764 K HA -0.185 4.134 4.320 -0.002 0.000 0.204 764 K C 1.294 177.923 176.600 0.048 0.000 1.048 764 K CA 1.700 58.051 56.287 0.107 0.000 0.940 764 K CB -0.208 32.338 32.500 0.078 0.000 0.729 764 K HN 0.010 nan 8.250 nan 0.000 0.451 765 D N 0.732 121.141 120.400 0.014 0.000 2.178 765 D HA -0.172 4.467 4.640 -0.002 0.000 0.201 765 D C 1.729 177.988 176.300 -0.070 0.000 0.980 765 D CA 1.494 55.474 54.000 -0.032 0.000 0.842 765 D CB -0.030 40.731 40.800 -0.065 0.000 0.948 765 D HN 0.563 nan 8.370 nan 0.000 0.472 766 I N -3.634 116.898 120.570 -0.063 0.000 4.057 766 I HA 0.234 4.403 4.170 -0.002 0.000 0.334 766 I C 0.105 176.198 176.117 -0.041 0.000 1.308 766 I CA -0.200 61.033 61.300 -0.110 0.000 1.125 766 I CB 0.405 38.326 38.000 -0.133 0.000 1.034 766 I HN -0.260 nan 8.210 nan 0.000 0.401 767 N N 1.806 120.527 118.700 0.035 0.000 2.599 767 N HA 0.074 4.813 4.740 -0.002 0.000 0.283 767 N C 0.452 175.998 175.510 0.059 0.000 1.160 767 N CA -0.081 53.004 53.050 0.057 0.000 0.869 767 N CB 1.362 39.910 38.487 0.101 0.000 1.448 767 N HN -0.021 nan 8.380 nan 0.000 0.535 768 E N 2.209 122.437 120.200 0.046 0.000 2.147 768 E HA -0.124 4.225 4.350 -0.002 0.000 0.199 768 E C 1.247 177.868 176.600 0.036 0.000 1.005 768 E CA 1.500 57.925 56.400 0.042 0.000 0.810 768 E CB -0.049 29.677 29.700 0.045 0.000 0.736 768 E HN 0.766 nan 8.360 nan 0.000 0.460 769 G N 0.356 109.173 108.800 0.027 0.000 2.920 769 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.208 769 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.208 769 G C 0.759 175.666 174.900 0.012 0.000 1.159 769 G CA -0.114 44.994 45.100 0.013 0.000 0.784 769 G HN 0.042 nan 8.290 nan 0.000 0.535 770 Q N 0.017 119.841 119.800 0.040 0.000 2.169 770 Q HA 0.352 4.691 4.340 -0.002 0.000 0.234 770 Q C 0.055 176.098 176.000 0.073 0.000 0.980 770 Q CA -0.470 55.364 55.803 0.051 0.000 0.941 770 Q CB 1.115 29.934 28.738 0.136 0.000 1.199 770 Q HN 0.099 nan 8.270 nan 0.000 0.496 771 S N 0.821 116.568 115.700 0.078 0.000 2.562 771 S HA -0.021 4.448 4.470 -0.002 0.000 0.281 771 S C 0.363 175.037 174.600 0.123 0.000 1.333 771 S CA -0.320 57.931 58.200 0.084 0.000 1.052 771 S CB 0.225 63.469 63.200 0.073 0.000 0.884 771 S HN 0.554 nan 8.310 nan 0.000 0.506 772 D N 2.827 123.274 120.400 0.078 0.000 2.340 772 D HA 0.034 4.673 4.640 -0.002 0.000 0.220 772 D C 0.392 176.732 176.300 0.068 0.000 1.039 772 D CA -0.060 53.980 54.000 0.068 0.000 0.866 772 D CB -0.028 40.796 40.800 0.040 0.000 0.913 772 D HN 0.231 nan 8.370 nan 0.000 0.523 773 K N 1.870 122.322 120.400 0.086 0.000 2.472 773 K HA -0.062 4.257 4.320 -0.002 0.000 0.280 773 K C 0.021 176.671 176.600 0.084 0.000 1.028 773 K CA 0.020 56.355 56.287 0.080 0.000 1.045 773 K CB 0.364 32.919 32.500 0.092 0.000 0.902 773 K HN 0.325 nan 8.250 nan 0.000 0.478 774 E N 2.956 123.188 120.200 0.053 0.000 2.376 774 E HA 0.102 4.451 4.350 -0.002 0.000 0.266 774 E C -0.917 175.710 176.600 0.043 0.000 1.009 774 E CA -0.420 56.001 56.400 0.035 0.000 0.902 774 E CB 0.749 30.461 29.700 0.020 0.000 0.972 774 E HN 0.214 nan 8.360 nan 0.000 0.439 775 V N 3.832 123.759 119.914 0.021 0.000 2.864 775 V HA 0.480 4.599 4.120 -0.002 0.000 0.314 775 V C -0.423 175.668 176.094 -0.005 0.000 1.073 775 V CA -0.718 61.596 62.300 0.023 0.000 0.956 775 V CB 1.834 33.658 31.823 0.002 0.000 1.023 775 V HN 0.830 nan 8.190 nan 0.000 0.435 776 E N 2.481 122.686 120.200 0.008 0.000 2.343 776 E HA 0.532 4.881 4.350 -0.002 0.000 0.278 776 E C -1.711 174.894 176.600 0.009 0.000 0.910 776 E CA -0.671 55.735 56.400 0.010 0.000 0.757 776 E CB 2.044 31.749 29.700 0.009 0.000 1.218 776 E HN 0.753 nan 8.360 nan 0.000 0.435 777 N N 2.014 120.735 118.700 0.036 0.000 2.484 777 N HA 0.179 4.918 4.740 -0.002 0.000 0.269 777 N C -1.715 173.789 175.510 -0.009 0.000 1.237 777 N CA -0.624 52.396 53.050 -0.050 0.000 0.838 777 N CB 2.237 40.630 38.487 -0.155 0.000 1.593 777 N HN 0.580 nan 8.380 nan 0.000 0.485 778 E N 0.990 121.098 120.200 -0.154 0.000 2.216 778 E HA 0.472 4.821 4.350 -0.002 0.000 0.279 778 E C -1.219 175.247 176.600 -0.223 0.000 0.997 778 E CA -0.288 56.073 56.400 -0.065 0.000 0.817 778 E CB 0.734 30.396 29.700 -0.063 0.000 1.096 778 E HN 0.267 nan 8.360 nan 0.000 0.393 779 F N 3.033 122.946 119.950 -0.062 0.000 2.563 779 F HA 0.407 4.933 4.527 -0.002 0.000 0.316 779 F C -0.455 175.320 175.800 -0.042 0.000 1.076 779 F CA -0.863 57.102 58.000 -0.058 0.000 0.921 779 F CB 1.532 40.475 39.000 -0.096 0.000 1.209 779 F HN 0.349 nan 8.300 nan 0.000 0.462 780 L N 2.537 123.846 121.223 0.142 0.000 2.280 780 L HA 0.588 4.927 4.340 -0.002 0.000 0.287 780 L C -0.839 176.053 176.870 0.036 0.000 1.023 780 L CA 0.008 54.878 54.840 0.050 0.000 0.819 780 L CB 0.908 42.962 42.059 -0.009 0.000 1.212 780 L HN 0.634 nan 8.230 nan 0.000 0.420 781 T N 6.055 120.612 114.554 0.003 0.000 2.794 781 T HA 0.583 4.932 4.350 -0.002 0.000 0.280 781 T C -0.267 174.383 174.700 -0.083 0.000 0.987 781 T CA -0.240 61.840 62.100 -0.032 0.000 0.993 781 T CB 1.307 70.156 68.868 -0.031 0.000 0.939 781 T HN 0.368 nan 8.240 nan 0.000 0.449 782 I N 2.496 122.986 120.570 -0.133 0.000 2.447 782 I HA 0.490 4.659 4.170 -0.002 0.000 0.287 782 I C -0.157 175.847 176.117 -0.188 0.000 1.023 782 I CA -0.578 60.604 61.300 -0.197 0.000 1.083 782 I CB 1.869 39.664 38.000 -0.342 0.000 1.245 782 I HN 0.558 nan 8.210 nan 0.000 0.434 783 S N 4.782 120.388 115.700 -0.156 0.000 2.595 783 S HA 0.522 4.991 4.470 -0.002 0.000 0.281 783 S C -1.027 173.477 174.600 -0.160 0.000 1.117 783 S CA -0.810 57.302 58.200 -0.147 0.000 0.873 783 S CB 2.507 65.643 63.200 -0.107 0.000 1.108 783 S HN 0.629 nan 8.310 nan 0.000 0.477 784 Q N 1.042 120.730 119.800 -0.187 0.000 2.303 784 Q HA 0.649 4.988 4.340 -0.002 0.000 0.267 784 Q C -1.054 174.696 176.000 -0.417 0.000 1.011 784 Q CA -0.659 55.013 55.803 -0.218 0.000 0.740 784 Q CB 1.439 30.112 28.738 -0.107 0.000 1.250 784 Q HN 0.885 nan 8.270 nan 0.000 0.458 785 A N 3.482 126.120 122.820 -0.303 0.000 2.407 785 A HA 0.340 4.659 4.320 -0.002 0.000 0.248 785 A C -0.877 176.498 177.584 -0.347 0.000 1.082 785 A CA -0.121 51.734 52.037 -0.303 0.000 0.785 785 A CB 0.310 19.233 19.000 -0.128 0.000 1.020 785 A HN 0.794 nan 8.150 nan 0.000 0.489 786 H N 2.174 121.277 119.070 0.055 0.000 2.736 786 H HA 0.244 4.799 4.556 -0.002 0.000 0.271 786 H C -0.055 175.299 175.328 0.044 0.000 1.184 786 H CA -0.439 55.648 56.048 0.065 0.000 1.378 786 H CB 0.954 30.773 29.762 0.096 0.000 1.428 786 H HN 0.778 nan 8.280 nan 0.000 0.500 787 K N 0.849 121.318 120.400 0.116 0.000 2.444 787 K HA 0.080 4.399 4.320 -0.002 0.000 0.193 787 K C 0.243 176.880 176.600 0.061 0.000 1.024 787 K CA 0.265 56.593 56.287 0.068 0.000 1.077 787 K CB 0.691 33.212 32.500 0.034 0.000 0.833 787 K HN 0.373 nan 8.250 nan 0.000 0.517 788 Q N 0.410 120.254 119.800 0.073 0.000 2.421 788 Q HA 0.259 4.598 4.340 -0.002 0.000 0.280 788 Q C -0.935 175.085 176.000 0.034 0.000 1.085 788 Q CA -0.785 55.044 55.803 0.043 0.000 0.807 788 Q CB 1.363 30.120 28.738 0.032 0.000 1.405 788 Q HN -0.012 nan 8.270 nan 0.000 0.419 789 N N 1.289 119.997 118.700 0.012 0.000 2.518 789 N HA 0.267 5.006 4.740 -0.002 0.000 0.266 789 N C 0.951 176.447 175.510 -0.023 0.000 1.196 789 N CA 1.112 54.157 53.050 -0.007 0.000 0.947 789 N CB 0.624 39.102 38.487 -0.014 0.000 1.098 789 N HN 0.792 nan 8.380 nan 0.000 0.450 790 R N -0.445 120.025 120.500 -0.050 0.000 3.686 790 R HA -0.149 4.190 4.340 -0.002 0.000 0.474 790 R C -0.033 176.228 176.300 -0.064 0.000 0.959 790 R CA 0.961 57.019 56.100 -0.070 0.000 1.229 790 R CB -2.828 nan 30.300 nan 0.000 1.907 790 R HN 0.659 nan 8.270 nan 0.000 0.511 791 D N 0.560 120.930 120.400 -0.049 0.000 2.363 791 D HA 0.641 5.280 4.640 -0.002 0.000 0.240 791 D C 1.033 177.272 176.300 -0.101 0.000 1.236 791 D CA 1.078 55.063 54.000 -0.026 0.000 0.927 791 D CB 1.400 42.228 40.800 0.047 0.000 1.150 791 D HN 1.106 nan 8.370 nan 0.000 0.458 792 S N -0.812 114.862 115.700 -0.043 0.000 2.643 792 S HA 0.681 5.151 4.470 -0.002 0.000 0.270 792 S C -1.480 173.190 174.600 0.116 0.000 1.166 792 S CA -1.004 57.138 58.200 -0.097 0.000 0.815 792 S CB 1.372 64.510 63.200 -0.103 0.000 1.139 792 S HN 0.484 nan 8.310 nan 0.000 0.472 793 Y N -1.801 118.579 120.300 0.134 0.000 2.588 793 Y HA 0.927 5.476 4.550 -0.002 0.000 0.343 793 Y C -0.441 175.605 175.900 0.244 0.000 1.065 793 Y CA -0.839 57.432 58.100 0.285 0.000 1.038 793 Y CB 1.308 40.026 38.460 0.431 0.000 1.297 793 Y HN 1.275 nan 8.280 nan 0.000 0.467 794 G N 2.018 111.171 108.800 0.590 0.000 2.552 794 G HA2 0.532 4.491 3.960 -0.002 0.000 0.288 794 G HA3 0.532 4.491 3.960 -0.002 0.000 0.288 794 G C -2.290 172.868 174.900 0.430 0.000 1.358 794 G CA -0.744 44.637 45.100 0.469 0.000 1.305 794 G HN 1.174 nan 8.290 nan 0.000 0.602 795 Y N -0.300 120.097 120.300 0.162 0.000 2.624 795 Y HA 0.833 5.382 4.550 -0.002 0.000 0.334 795 Y C -1.053 174.682 175.900 -0.275 0.000 1.155 795 Y CA -2.035 55.754 58.100 -0.518 0.000 1.046 795 Y CB 1.870 39.880 38.460 -0.751 0.000 1.316 795 Y HN 0.547 nan 8.280 nan 0.000 0.457 796 M N 3.444 122.861 119.600 -0.304 0.000 2.227 796 M HA 0.547 5.026 4.480 -0.002 0.000 0.335 796 M C -1.966 174.368 176.300 0.056 0.000 1.053 796 M CA -1.055 54.262 55.300 0.030 0.000 0.973 796 M CB 1.389 34.039 32.600 0.084 0.000 1.623 796 M HN 0.762 nan 8.290 nan 0.000 0.434 797 L N 7.347 128.604 121.223 0.057 0.000 2.260 797 L HA 0.597 4.936 4.340 -0.002 0.000 0.289 797 L C -1.502 175.250 176.870 -0.196 0.000 1.057 797 L CA 0.373 55.065 54.840 -0.247 0.000 0.811 797 L CB 0.139 42.088 42.059 -0.183 0.000 1.184 797 L HN 0.731 nan 8.230 nan 0.000 0.429 798 I N 8.467 128.905 120.570 -0.220 0.000 2.437 798 I HA 0.416 4.585 4.170 -0.002 0.000 0.279 798 I C -2.312 173.676 176.117 -0.215 0.000 1.028 798 I CA -1.477 59.752 61.300 -0.118 0.000 1.142 798 I CB 1.477 39.562 38.000 0.142 0.000 1.266 798 I HN 0.525 nan 8.210 nan 0.000 0.461 799 P HA 0.390 nan 4.420 nan 0.000 0.285 799 P C -0.667 176.518 177.300 -0.192 0.000 1.285 799 P CA -0.519 62.366 63.100 -0.358 0.000 0.854 799 P CB 1.102 32.460 31.700 -0.571 0.000 1.180 800 N N -2.694 115.962 118.700 -0.075 0.000 2.725 800 N HA -0.118 4.621 4.740 -0.002 0.000 0.249 800 N C -0.125 175.436 175.510 0.085 0.000 1.103 800 N CA 1.303 54.380 53.050 0.045 0.000 0.707 800 N CB -2.223 36.341 38.487 0.128 0.000 1.043 800 N HN 0.420 nan 8.380 nan 0.000 0.553 801 V N -3.386 116.595 119.914 0.112 0.000 2.914 801 V HA 0.804 4.923 4.120 -0.002 0.000 0.314 801 V C 0.313 176.533 176.094 0.210 0.000 1.084 801 V CA -1.221 61.160 62.300 0.135 0.000 0.963 801 V CB 2.371 34.270 31.823 0.127 0.000 1.025 801 V HN 0.154 nan 8.190 nan 0.000 0.432 802 D N 2.007 122.489 120.400 0.137 0.000 2.398 802 D HA 0.211 4.850 4.640 -0.002 0.000 0.247 802 D C 1.164 177.434 176.300 -0.050 0.000 1.227 802 D CA -0.303 53.782 54.000 0.141 0.000 0.980 802 D CB 0.780 41.621 40.800 0.068 0.000 1.106 802 D HN 0.689 nan 8.370 nan 0.000 0.493 803 R N 0.000 120.359 120.500 -0.236 0.000 2.096 803 R HA -0.225 4.114 4.340 -0.002 0.000 0.240 803 R C 2.007 178.052 176.300 -0.424 0.000 1.139 803 R CA 1.895 57.549 56.100 -0.743 0.000 0.952 803 R CB -0.725 29.239 30.300 -0.559 0.000 0.854 803 R HN 0.596 nan 8.270 nan 0.000 0.436 804 A N -0.232 122.449 122.820 -0.231 0.000 1.902 804 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 804 A C 2.179 179.672 177.584 -0.150 0.000 1.181 804 A CA 2.026 53.962 52.037 -0.169 0.000 0.623 804 A CB -0.799 18.137 19.000 -0.107 0.000 0.818 804 A HN 0.493 nan 8.150 nan 0.000 0.443 805 T N -0.847 113.641 114.554 -0.110 0.000 2.821 805 T HA -0.094 4.255 4.350 -0.002 0.000 0.267 805 T C 1.593 176.239 174.700 -0.090 0.000 1.046 805 T CA 1.435 63.487 62.100 -0.079 0.000 1.139 805 T CB -0.365 68.489 68.868 -0.024 0.000 0.871 805 T HN 0.503 nan 8.240 nan 0.000 0.454 806 F N 3.103 122.890 119.950 -0.272 0.000 2.102 806 F HA -0.095 4.431 4.527 -0.002 0.000 0.298 806 F C 1.993 177.616 175.800 -0.296 0.000 1.105 806 F CA 1.050 58.879 58.000 -0.284 0.000 1.239 806 F CB -0.510 38.210 39.000 -0.466 0.000 0.991 806 F HN 0.026 nan 8.300 nan 0.000 0.474 807 N N 0.410 118.876 118.700 -0.390 0.000 2.166 807 N HA -0.172 4.567 4.740 -0.002 0.000 0.186 807 N C 1.826 177.100 175.510 -0.393 0.000 1.019 807 N CA 1.334 54.124 53.050 -0.434 0.000 0.856 807 N CB -0.473 37.859 38.487 -0.259 0.000 0.993 807 N HN 0.513 nan 8.380 nan 0.000 0.426 808 Q N 0.261 119.884 119.800 -0.294 0.000 2.083 808 Q HA 0.052 4.391 4.340 -0.002 0.000 0.198 808 Q C 2.121 177.950 176.000 -0.284 0.000 0.969 808 Q CA 0.775 56.436 55.803 -0.237 0.000 0.838 808 Q CB -0.153 28.487 28.738 -0.162 0.000 0.900 808 Q HN 0.472 nan 8.270 nan 0.000 0.436 809 M N 0.665 120.074 119.600 -0.319 0.000 2.159 809 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 809 M C 2.325 178.338 176.300 -0.479 0.000 1.063 809 M CA 1.282 56.390 55.300 -0.321 0.000 1.110 809 M CB -0.499 31.953 32.600 -0.247 0.000 1.374 809 M HN 0.248 nan 8.290 nan 0.000 0.411 810 I N -1.883 118.235 120.570 -0.753 0.000 2.493 810 I HA -0.208 3.961 4.170 -0.002 0.000 0.254 810 I C 1.859 177.490 176.117 -0.809 0.000 1.160 810 I CA 1.447 62.052 61.300 -1.159 0.000 1.445 810 I CB -0.491 36.605 38.000 -1.507 0.000 1.086 810 I HN 0.170 nan 8.210 nan 0.000 0.433 811 K N 1.337 121.449 120.400 -0.480 0.000 2.155 811 K HA -0.056 4.263 4.320 -0.002 0.000 0.203 811 K C 1.983 178.461 176.600 -0.204 0.000 1.052 811 K CA 1.408 57.528 56.287 -0.279 0.000 0.948 811 K CB -0.055 32.324 32.500 -0.202 0.000 0.728 811 K HN 0.466 nan 8.250 nan 0.000 0.448 812 E N 0.629 120.698 120.200 -0.220 0.000 2.150 812 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 812 E C 1.329 177.855 176.600 -0.122 0.000 0.985 812 E CA 0.760 57.069 56.400 -0.151 0.000 0.814 812 E CB 0.072 29.680 29.700 -0.153 0.000 0.752 812 E HN 0.249 nan 8.360 nan 0.000 0.466 813 L N 0.928 122.052 121.223 -0.164 0.000 2.611 813 L HA 0.047 4.386 4.340 -0.002 0.000 0.229 813 L C 1.982 178.955 176.870 0.171 0.000 1.137 813 L CA -0.171 54.662 54.840 -0.011 0.000 0.901 813 L CB 0.065 42.131 42.059 0.012 0.000 1.098 813 L HN 0.007 nan 8.230 nan 0.000 0.456 814 E N 1.232 121.473 120.200 0.069 0.000 2.136 814 E HA -0.228 4.121 4.350 -0.002 0.000 0.202 814 E C 1.290 178.035 176.600 0.242 0.000 1.019 814 E CA 1.683 58.203 56.400 0.201 0.000 0.819 814 E CB 0.029 29.779 29.700 0.083 0.000 0.739 814 E HN 0.253 nan 8.360 nan 0.000 0.458 815 S N -0.893 114.901 115.700 0.157 0.000 2.624 815 S HA 0.110 4.579 4.470 -0.002 0.000 0.246 815 S C 1.041 175.703 174.600 0.103 0.000 1.072 815 S CA 0.237 58.511 58.200 0.124 0.000 1.045 815 S CB 0.491 63.746 63.200 0.091 0.000 0.851 815 S HN 0.368 nan 8.310 nan 0.000 0.480 816 S N 0.905 116.677 115.700 0.120 0.000 2.428 816 S HA 0.068 4.537 4.470 -0.002 0.000 0.230 816 S C 0.647 175.148 174.600 -0.165 0.000 1.014 816 S CA 0.042 58.260 58.200 0.030 0.000 0.957 816 S CB -0.419 62.841 63.200 0.100 0.000 0.784 816 S HN 0.429 nan 8.310 nan 0.000 0.499 817 L N 2.610 123.637 121.223 -0.328 0.000 2.385 817 L HA 0.289 4.628 4.340 -0.002 0.000 0.281 817 L C 0.750 177.481 176.870 -0.232 0.000 1.106 817 L CA -0.189 54.331 54.840 -0.534 0.000 0.856 817 L CB -0.049 41.619 42.059 -0.652 0.000 1.186 817 L HN 0.085 nan 8.230 nan 0.000 0.453 818 I N 2.532 122.987 120.570 -0.191 0.000 2.494 818 I HA 0.169 4.338 4.170 -0.002 0.000 0.250 818 I C 0.638 176.695 176.117 -0.100 0.000 1.112 818 I CA 0.697 61.946 61.300 -0.085 0.000 1.438 818 I CB -0.651 37.342 38.000 -0.011 0.000 1.111 818 I HN 0.696 nan 8.210 nan 0.000 0.431 819 E N 0.232 120.352 120.200 -0.132 0.000 2.388 819 E HA 0.301 4.650 4.350 -0.002 0.000 0.281 819 E C -0.995 175.539 176.600 -0.110 0.000 1.046 819 E CA -0.465 55.877 56.400 -0.097 0.000 0.825 819 E CB 1.169 30.836 29.700 -0.055 0.000 1.243 819 E HN 0.137 nan 8.360 nan 0.000 0.438 820 N N 3.049 121.700 118.700 -0.083 0.000 2.785 820 N HA 0.180 4.919 4.740 -0.002 0.000 0.224 820 N C -1.370 174.099 175.510 -0.068 0.000 1.448 820 N CA -0.227 52.775 53.050 -0.080 0.000 0.748 820 N CB -0.061 38.361 38.487 -0.109 0.000 1.385 820 N HN 0.516 nan 8.380 nan 0.000 0.538 821 N N -0.204 118.468 118.700 -0.046 0.000 3.201 821 N HA 0.194 4.934 4.740 -0.002 0.000 0.344 821 N C 0.935 176.401 175.510 -0.073 0.000 1.465 821 N CA -0.572 52.441 53.050 -0.063 0.000 0.731 821 N CB 0.175 38.635 38.487 -0.045 0.000 1.677 821 N HN 0.046 nan 8.380 nan 0.000 0.631 822 E N -1.234 118.903 120.200 -0.105 0.000 2.472 822 E HA -0.115 4.234 4.350 -0.002 0.000 0.200 822 E C 0.408 177.000 176.600 -0.014 0.000 1.046 822 E CA 1.733 58.038 56.400 -0.160 0.000 0.871 822 E CB -0.814 28.778 29.700 -0.180 0.000 0.806 822 E HN 0.810 nan 8.360 nan 0.000 0.533 823 T N -2.591 111.996 114.554 0.056 0.000 2.969 823 T HA 0.351 4.700 4.350 -0.002 0.000 0.258 823 T C 0.240 175.067 174.700 0.211 0.000 0.962 823 T CA -0.344 61.847 62.100 0.152 0.000 0.903 823 T CB 0.224 69.150 68.868 0.097 0.000 1.177 823 T HN 0.070 nan 8.240 nan 0.000 0.511 824 L N 1.445 122.756 121.223 0.147 0.000 2.464 824 L HA 0.648 4.987 4.340 -0.002 0.000 0.266 824 L C -1.950 174.998 176.870 0.130 0.000 0.965 824 L CA -0.481 54.451 54.840 0.154 0.000 0.833 824 L CB 2.373 44.477 42.059 0.076 0.000 1.296 824 L HN 0.171 nan 8.230 nan 0.000 0.405 825 Q N 2.994 122.915 119.800 0.201 0.000 2.285 825 Q HA 0.752 5.091 4.340 -0.002 0.000 0.269 825 Q C -1.515 174.612 176.000 0.212 0.000 1.030 825 Q CA -0.644 55.266 55.803 0.178 0.000 0.788 825 Q CB 2.395 31.313 28.738 0.300 0.000 1.266 825 Q HN 0.635 nan 8.270 nan 0.000 0.438 826 S N 1.556 117.222 115.700 -0.057 0.000 2.535 826 S HA 0.686 5.155 4.470 -0.002 0.000 0.272 826 S C -1.681 172.687 174.600 -0.385 0.000 1.149 826 S CA -0.472 57.676 58.200 -0.086 0.000 0.888 826 S CB 1.606 64.863 63.200 0.094 0.000 1.110 826 S HN 0.309 nan 8.310 nan 0.000 0.463 827 V N 4.405 124.055 119.914 -0.441 0.000 2.735 827 V HA 0.596 4.715 4.120 -0.002 0.000 0.310 827 V C -1.420 174.677 176.094 0.005 0.000 1.061 827 V CA -0.715 61.354 62.300 -0.385 0.000 0.913 827 V CB 1.860 33.298 31.823 -0.642 0.000 1.005 827 V HN 0.872 nan 8.190 nan 0.000 0.428 828 Y N 2.903 123.107 120.300 -0.160 0.000 2.341 828 Y HA 0.581 5.130 4.550 -0.002 0.000 0.338 828 Y C -0.504 175.262 175.900 -0.223 0.000 0.965 828 Y CA -1.402 56.545 58.100 -0.254 0.000 1.108 828 Y CB 1.731 40.016 38.460 -0.292 0.000 1.180 828 Y HN 0.701 nan 8.280 nan 0.000 0.458 829 D N 5.067 125.018 120.400 -0.749 0.000 2.467 829 D HA 0.334 4.973 4.640 -0.002 0.000 0.220 829 D C 0.621 176.254 176.300 -1.112 0.000 1.103 829 D CA 0.270 53.877 54.000 -0.654 0.000 0.886 829 D CB 1.327 41.938 40.800 -0.314 0.000 1.025 829 D HN 0.814 nan 8.370 nan 0.000 0.514 830 A N 4.519 126.640 122.820 -1.164 0.000 1.933 830 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 830 A C 2.026 179.366 177.584 -0.406 0.000 1.175 830 A CA 1.311 52.815 52.037 -0.889 0.000 0.628 830 A CB -0.224 18.544 19.000 -0.388 0.000 0.814 830 A HN 0.558 nan 8.150 nan 0.000 0.444 831 K N -0.725 119.491 120.400 -0.306 0.000 2.097 831 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 831 K C 2.150 178.657 176.600 -0.154 0.000 1.049 831 K CA 1.644 57.824 56.287 -0.177 0.000 0.933 831 K CB -0.133 32.282 32.500 -0.140 0.000 0.717 831 K HN 0.619 nan 8.250 nan 0.000 0.442 832 Q N -1.276 118.407 119.800 -0.194 0.000 2.302 832 Q HA 0.064 4.403 4.340 -0.002 0.000 0.202 832 Q C 0.487 176.417 176.000 -0.117 0.000 0.936 832 Q CA 0.658 56.384 55.803 -0.128 0.000 0.886 832 Q CB 0.763 29.437 28.738 -0.107 0.000 0.986 832 Q HN 0.569 nan 8.270 nan 0.000 0.487 833 G N 1.047 109.713 108.800 -0.224 0.000 2.212 833 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.255 833 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.255 833 G C -0.364 174.484 174.900 -0.086 0.000 1.062 833 G CA 0.055 45.077 45.100 -0.130 0.000 0.815 833 G HN 0.170 nan 8.290 nan 0.000 0.497 834 V N 0.683 120.477 119.914 -0.200 0.000 2.604 834 V HA 0.751 4.870 4.120 -0.002 0.000 0.305 834 V C -0.030 176.114 176.094 0.085 0.000 1.043 834 V CA -1.057 61.272 62.300 0.048 0.000 0.888 834 V CB 1.819 33.677 31.823 0.059 0.000 0.995 834 V HN 0.333 nan 8.190 nan 0.000 0.429 835 W N 2.026 123.558 121.300 0.387 0.000 2.632 835 W HA 0.704 5.363 4.660 -0.002 0.000 0.328 835 W C 0.262 176.992 176.519 0.351 0.000 1.044 835 W CA -0.794 56.798 57.345 0.412 0.000 1.225 835 W CB 2.530 32.277 29.460 0.479 0.000 1.396 835 W HN 0.736 nan 8.180 nan 0.000 0.499 836 G N 3.109 112.269 108.800 0.600 0.000 2.416 836 G HA2 0.782 4.741 3.960 -0.002 0.000 0.324 836 G HA3 0.782 4.741 3.960 -0.002 0.000 0.324 836 G C -1.370 173.953 174.900 0.706 0.000 1.194 836 G CA -0.567 44.927 45.100 0.657 0.000 0.922 836 G HN 0.375 nan 8.290 nan 0.000 0.467 837 I N 1.482 122.405 120.570 0.588 0.000 2.607 837 I HA 0.350 4.519 4.170 -0.002 0.000 0.290 837 I C -0.857 175.544 176.117 0.474 0.000 1.129 837 I CA -1.081 60.517 61.300 0.498 0.000 1.042 837 I CB 2.726 40.885 38.000 0.266 0.000 1.242 837 I HN 0.130 nan 8.210 nan 0.000 0.421 838 V N 5.520 125.695 119.914 0.435 0.000 2.444 838 V HA 0.423 4.542 4.120 -0.002 0.000 0.294 838 V C -0.340 175.998 176.094 0.405 0.000 1.022 838 V CA -0.726 61.806 62.300 0.385 0.000 0.850 838 V CB 1.946 33.965 31.823 0.327 0.000 0.992 838 V HN 0.616 nan 8.190 nan 0.000 0.426 839 K N 3.395 124.046 120.400 0.419 0.000 2.274 839 K HA 0.461 4.780 4.320 -0.002 0.000 0.262 839 K C -0.611 176.161 176.600 0.287 0.000 0.961 839 K CA -0.599 55.902 56.287 0.357 0.000 0.833 839 K CB 1.865 34.558 32.500 0.321 0.000 1.102 839 K HN 0.598 nan 8.250 nan 0.000 0.436 840 Y N 0.917 121.290 120.300 0.122 0.000 2.482 840 Y HA -0.015 4.534 4.550 -0.001 0.000 0.270 840 Y C 0.251 176.075 175.900 -0.126 0.000 1.152 840 Y CA 0.050 58.095 58.100 -0.091 0.000 1.292 840 Y CB 0.389 38.799 38.460 -0.084 0.000 1.070 840 Y HN 0.667 nan 8.280 nan 0.000 0.528 841 D N -3.371 117.083 120.400 0.089 0.000 2.610 841 D HA 0.138 4.777 4.640 -0.002 0.000 0.271 841 D C -0.626 175.708 176.300 0.057 0.000 1.174 841 D CA -0.716 53.307 54.000 0.040 0.000 0.949 841 D CB 0.433 41.261 40.800 0.047 0.000 1.430 841 D HN -0.239 nan 8.370 nan 0.000 0.467 842 D N -0.248 120.173 120.400 0.035 0.000 2.434 842 D HA 0.103 4.742 4.640 -0.002 0.000 0.232 842 D C 0.215 176.529 176.300 0.023 0.000 1.166 842 D CA 0.045 54.069 54.000 0.038 0.000 0.830 842 D CB -0.121 40.693 40.800 0.023 0.000 0.960 842 D HN 0.419 nan 8.370 nan 0.000 0.497 843 S N -0.725 114.988 115.700 0.022 0.000 2.600 843 S HA 0.238 4.707 4.470 -0.002 0.000 0.265 843 S C 0.440 175.034 174.600 -0.010 0.000 1.325 843 S CA -0.753 57.449 58.200 0.003 0.000 1.002 843 S CB 1.675 64.877 63.200 0.003 0.000 0.921 843 S HN -0.100 nan 8.310 nan 0.000 0.554 844 V N 2.495 122.391 119.914 -0.031 0.000 2.427 844 V HA 0.287 4.406 4.120 -0.002 0.000 0.268 844 V C 0.121 176.170 176.094 -0.074 0.000 1.046 844 V CA -0.228 62.038 62.300 -0.056 0.000 0.970 844 V CB 0.464 32.247 31.823 -0.067 0.000 1.001 844 V HN 0.917 nan 8.190 nan 0.000 0.476 845 S N 3.562 119.205 115.700 -0.095 0.000 2.438 845 S HA 0.406 4.875 4.470 -0.002 0.000 0.316 845 S C 0.203 174.686 174.600 -0.194 0.000 1.084 845 S CA -0.491 57.636 58.200 -0.121 0.000 1.107 845 S CB 1.227 64.366 63.200 -0.103 0.000 0.981 845 S HN 0.781 nan 8.310 nan 0.000 0.466 846 T N 4.716 119.143 114.554 -0.211 0.000 2.743 846 T HA 0.394 4.743 4.350 -0.002 0.000 0.293 846 T C -0.081 174.387 174.700 -0.386 0.000 0.945 846 T CA -0.408 61.514 62.100 -0.296 0.000 1.030 846 T CB 0.127 68.859 68.868 -0.227 0.000 0.912 846 T HN 0.349 nan 8.240 nan 0.000 0.483 847 I N 2.705 122.874 120.570 -0.669 0.000 2.354 847 I HA 0.258 4.427 4.170 -0.002 0.000 0.292 847 I C 0.924 176.554 176.117 -0.812 0.000 0.989 847 I CA -0.550 60.266 61.300 -0.807 0.000 1.188 847 I CB 0.911 38.154 38.000 -1.262 0.000 1.342 847 I HN 0.765 nan 8.210 nan 0.000 0.457 848 S N 4.675 120.125 115.700 -0.418 0.000 3.477 848 S HA -0.283 4.186 4.470 -0.002 0.000 0.357 848 S C 0.950 175.409 174.600 -0.234 0.000 1.083 848 S CA 1.244 59.295 58.200 -0.249 0.000 1.042 848 S CB -1.506 61.616 63.200 -0.130 0.000 0.911 848 S HN 0.939 nan 8.310 nan 0.000 0.490 849 N N -0.270 118.271 118.700 -0.264 0.000 2.708 849 N HA -0.268 4.471 4.740 -0.002 0.000 0.249 849 N C 0.456 175.859 175.510 -0.178 0.000 1.097 849 N CA 1.985 54.919 53.050 -0.193 0.000 0.710 849 N CB -0.786 37.637 38.487 -0.107 0.000 1.032 849 N HN 0.836 nan 8.380 nan 0.000 0.551 850 Q N -1.844 117.775 119.800 -0.303 0.000 2.459 850 Q HA 0.254 4.593 4.340 -0.002 0.000 0.260 850 Q C -0.071 175.811 176.000 -0.197 0.000 0.828 850 Q CA 0.809 56.518 55.803 -0.157 0.000 0.987 850 Q CB 0.683 29.415 28.738 -0.010 0.000 1.216 850 Q HN 0.460 nan 8.270 nan 0.000 0.558 851 F N -1.127 118.548 119.950 -0.458 0.000 2.745 851 F HA 0.584 5.110 4.527 -0.001 0.000 0.316 851 F C -1.812 173.634 175.800 -0.590 0.000 1.155 851 F CA -1.260 56.343 58.000 -0.661 0.000 0.937 851 F CB 1.126 39.514 39.000 -1.021 0.000 1.361 851 F HN -0.336 nan 8.300 nan 0.000 0.472 852 Q N 1.426 121.021 119.800 -0.342 0.000 2.375 852 Q HA 0.700 5.039 4.340 -0.002 0.000 0.271 852 Q C -1.410 174.457 176.000 -0.222 0.000 1.074 852 Q CA -1.429 54.206 55.803 -0.279 0.000 0.808 852 Q CB 3.359 31.941 28.738 -0.260 0.000 1.327 852 Q HN 0.733 nan 8.270 nan 0.000 0.441 853 V N 0.198 120.020 119.914 -0.153 0.000 2.459 853 V HA 0.471 4.590 4.120 -0.002 0.000 0.295 853 V C 0.062 176.104 176.094 -0.087 0.000 1.029 853 V CA -0.648 61.557 62.300 -0.157 0.000 0.874 853 V CB 0.960 32.485 31.823 -0.497 0.000 0.985 853 V HN 0.824 nan 8.190 nan 0.000 0.438 854 L N 1.650 122.879 121.223 0.009 0.000 2.766 854 L HA 0.501 4.840 4.340 -0.002 0.000 0.242 854 L C 0.727 177.638 176.870 0.068 0.000 1.136 854 L CA 0.167 55.016 54.840 0.016 0.000 0.933 854 L CB -0.079 41.969 42.059 -0.018 0.000 1.241 854 L HN 0.641 nan 8.230 nan 0.000 0.522 855 K N 0.881 121.387 120.400 0.176 0.000 2.426 855 K HA 0.411 4.730 4.320 -0.002 0.000 0.251 855 K C -0.660 176.142 176.600 0.335 0.000 0.941 855 K CA -0.937 55.456 56.287 0.176 0.000 0.808 855 K CB 2.823 35.350 32.500 0.044 0.000 1.265 855 K HN -0.097 nan 8.250 nan 0.000 0.432 856 R N 0.866 121.502 120.500 0.227 0.000 2.583 856 R HA 0.192 4.531 4.340 -0.002 0.000 0.274 856 R C -0.015 176.517 176.300 0.387 0.000 0.998 856 R CA 1.239 57.471 56.100 0.220 0.000 1.081 856 R CB -0.007 30.303 30.300 0.016 0.000 0.940 856 R HN 0.867 nan 8.270 nan 0.000 0.413 857 G N 1.400 110.481 108.800 0.467 0.000 2.350 857 G HA2 0.141 4.100 3.960 -0.002 0.000 0.282 857 G HA3 0.141 4.100 3.960 -0.002 0.000 0.282 857 G C -1.771 173.213 174.900 0.139 0.000 1.314 857 G CA -0.510 44.724 45.100 0.224 0.000 0.915 857 G HN 0.540 nan 8.290 nan 0.000 0.499 858 V N 0.511 120.296 119.914 -0.215 0.000 2.495 858 V HA 0.765 4.884 4.120 -0.002 0.000 0.298 858 V C -1.091 174.975 176.094 -0.046 0.000 1.031 858 V CA -0.666 61.618 62.300 -0.026 0.000 0.871 858 V CB 1.180 32.934 31.823 -0.114 0.000 0.988 858 V HN 0.674 nan 8.190 nan 0.000 0.432 859 Y N 1.132 121.526 120.300 0.158 0.000 2.499 859 Y HA 0.749 5.298 4.550 -0.001 0.000 0.347 859 Y C 0.277 176.296 175.900 0.199 0.000 0.987 859 Y CA -1.097 57.129 58.100 0.210 0.000 1.044 859 Y CB 2.536 41.163 38.460 0.279 0.000 1.245 859 Y HN 0.510 nan 8.280 nan 0.000 0.461 860 T N 3.980 118.736 114.554 0.337 0.000 3.031 860 T HA 0.641 4.990 4.350 -0.002 0.000 0.305 860 T C -0.834 174.020 174.700 0.257 0.000 0.985 860 T CA -0.414 61.857 62.100 0.285 0.000 1.008 860 T CB 0.401 69.376 68.868 0.180 0.000 1.005 860 T HN 0.397 nan 8.240 nan 0.000 0.444 861 I N 2.457 123.226 120.570 0.331 0.000 2.608 861 I HA 0.612 4.781 4.170 -0.002 0.000 0.295 861 I C -0.084 176.291 176.117 0.430 0.000 1.049 861 I CA -0.990 60.468 61.300 0.262 0.000 1.063 861 I CB 2.434 40.481 38.000 0.078 0.000 1.248 861 I HN 0.301 nan 8.210 nan 0.000 0.424 862 R N 5.119 125.808 120.500 0.314 0.000 2.561 862 R HA 0.460 4.799 4.340 -0.002 0.000 0.297 862 R C -1.184 175.312 176.300 0.326 0.000 0.969 862 R CA -0.811 55.486 56.100 0.329 0.000 0.879 862 R CB 1.857 32.257 30.300 0.166 0.000 1.178 862 R HN 0.565 nan 8.270 nan 0.000 0.445 863 K N 3.271 123.905 120.400 0.390 0.000 2.213 863 K HA 0.215 4.534 4.320 -0.002 0.000 0.270 863 K C -1.190 175.426 176.600 0.027 0.000 1.002 863 K CA -0.356 56.012 56.287 0.135 0.000 0.868 863 K CB 1.206 33.911 32.500 0.343 0.000 1.093 863 K HN 0.611 nan 8.250 nan 0.000 0.454 864 E N 2.825 122.977 120.200 -0.079 0.000 2.279 864 E HA 0.206 4.555 4.350 -0.002 0.000 0.252 864 E C -0.683 175.872 176.600 -0.074 0.000 0.894 864 E CA -0.910 55.465 56.400 -0.042 0.000 0.785 864 E CB 1.630 31.317 29.700 -0.022 0.000 1.237 864 E HN 0.901 nan 8.360 nan 0.000 0.418 865 G N 4.118 112.889 108.800 -0.048 0.000 2.432 865 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.215 865 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.215 865 G C 0.337 175.197 174.900 -0.066 0.000 0.217 865 G CA 0.595 45.670 45.100 -0.041 0.000 1.074 865 G HN 0.868 nan 8.290 nan 0.000 0.486 866 D N -0.216 120.135 120.400 -0.082 0.000 2.990 866 D HA -0.181 4.458 4.640 -0.002 0.000 0.209 866 D C 0.775 176.991 176.300 -0.140 0.000 1.136 866 D CA 2.193 56.148 54.000 -0.075 0.000 0.973 866 D CB -0.254 40.545 40.800 -0.001 0.000 1.100 866 D HN 0.746 nan 8.370 nan 0.000 0.386 867 E N -0.691 119.395 120.200 -0.190 0.000 2.248 867 E HA 0.450 4.799 4.350 -0.002 0.000 0.272 867 E C -0.390 176.003 176.600 -0.346 0.000 1.008 867 E CA -0.369 55.938 56.400 -0.155 0.000 0.856 867 E CB 0.958 30.619 29.700 -0.065 0.000 1.120 867 E HN 0.114 nan 8.360 nan 0.000 0.397 868 Y N 0.564 120.855 120.300 -0.014 0.000 2.329 868 Y HA 0.239 4.788 4.550 -0.002 0.000 0.328 868 Y C 0.277 176.050 175.900 -0.212 0.000 0.992 868 Y CA -0.649 57.378 58.100 -0.121 0.000 1.151 868 Y CB 1.683 39.986 38.460 -0.260 0.000 1.150 868 Y HN 0.189 nan 8.280 nan 0.000 0.450 869 K N 4.756 125.156 120.400 0.000 0.000 2.211 869 K HA 0.659 4.978 4.320 -0.002 0.000 0.275 869 K C -1.249 175.296 176.600 -0.092 0.000 1.024 869 K CA -0.247 56.017 56.287 -0.040 0.000 0.887 869 K CB 0.567 33.072 32.500 0.009 0.000 1.084 869 K HN 0.691 nan 8.250 nan 0.000 0.463 870 I N 2.954 123.439 120.570 -0.142 0.000 2.474 870 I HA 0.399 4.568 4.170 -0.002 0.000 0.294 870 I C -0.587 175.525 176.117 -0.009 0.000 1.005 870 I CA -0.841 60.380 61.300 -0.132 0.000 1.113 870 I CB 2.138 39.970 38.000 -0.280 0.000 1.289 870 I HN 0.627 nan 8.210 nan 0.000 0.436 871 A N 5.997 128.852 122.820 0.058 0.000 2.409 871 A HA 0.560 4.879 4.320 -0.002 0.000 0.300 871 A C -1.454 176.187 177.584 0.096 0.000 1.273 871 A CA -0.362 51.715 52.037 0.066 0.000 0.774 871 A CB 0.403 19.432 19.000 0.049 0.000 1.144 871 A HN 0.637 nan 8.150 nan 0.000 0.472 872 Y N 2.333 122.593 120.300 -0.067 0.000 2.409 872 Y HA 0.685 5.234 4.550 -0.002 0.000 0.339 872 Y C -1.639 174.226 175.900 -0.058 0.000 1.033 872 Y CA -1.327 56.647 58.100 -0.210 0.000 1.094 872 Y CB 1.532 39.803 38.460 -0.316 0.000 1.210 872 Y HN 0.621 nan 8.280 nan 0.000 0.456 873 Y N 5.696 125.270 120.300 -1.210 0.000 2.396 873 Y HA 0.334 4.883 4.550 -0.002 0.000 0.332 873 Y C -1.428 173.853 175.900 -1.032 0.000 1.034 873 Y CA -1.475 56.099 58.100 -0.877 0.000 1.057 873 Y CB 1.466 39.661 38.460 -0.442 0.000 1.220 873 Y HN 0.787 nan 8.280 nan 0.000 0.440 874 N N 8.208 126.210 118.700 -1.163 0.000 2.527 874 N HA 0.288 5.027 4.740 -0.002 0.000 0.236 874 N C -1.977 172.921 175.510 -1.021 0.000 0.999 874 N CA -2.101 50.498 53.050 -0.752 0.000 0.935 874 N CB 1.314 39.638 38.487 -0.272 0.000 1.132 874 N HN 0.369 nan 8.380 nan 0.000 0.511 875 P HA -0.160 nan 4.420 nan 0.000 0.220 875 P C 0.291 177.404 177.300 -0.312 0.000 1.148 875 P CA 1.318 64.005 63.100 -0.688 0.000 0.803 875 P CB 0.388 31.778 31.700 -0.516 0.000 0.782 876 E N -0.215 119.895 120.200 -0.150 0.000 2.107 876 E HA -0.077 4.272 4.350 -0.002 0.000 0.191 876 E C 1.884 178.448 176.600 -0.060 0.000 0.982 876 E CA 1.822 58.203 56.400 -0.031 0.000 0.809 876 E CB -0.448 29.287 29.700 0.058 0.000 0.756 876 E HN 0.393 nan 8.360 nan 0.000 0.459 877 T N -2.242 112.250 114.554 -0.104 0.000 3.044 877 T HA 0.036 4.385 4.350 -0.002 0.000 0.250 877 T C 0.528 175.180 174.700 -0.080 0.000 1.081 877 T CA -0.175 61.885 62.100 -0.066 0.000 1.040 877 T CB 0.176 69.018 68.868 -0.043 0.000 0.962 877 T HN 0.046 nan 8.240 nan 0.000 0.506 878 Q N 0.780 120.462 119.800 -0.196 0.000 2.463 878 Q HA -0.152 4.187 4.340 -0.002 0.000 0.299 878 Q C -0.815 175.197 176.000 0.020 0.000 1.353 878 Q CA 0.683 56.427 55.803 -0.098 0.000 0.828 878 Q CB -1.642 27.142 28.738 0.077 0.000 1.157 878 Q HN 0.749 nan 8.270 nan 0.000 0.436 879 E N -0.751 119.376 120.200 -0.121 0.000 2.408 879 E HA 0.560 4.909 4.350 -0.002 0.000 0.275 879 E C -0.626 175.986 176.600 0.020 0.000 0.935 879 E CA -0.348 56.067 56.400 0.025 0.000 0.775 879 E CB 2.174 31.891 29.700 0.027 0.000 1.277 879 E HN 0.113 nan 8.360 nan 0.000 0.455 880 S N 0.381 116.160 115.700 0.132 0.000 2.495 880 S HA 0.877 5.346 4.470 -0.002 0.000 0.273 880 S C -0.876 173.880 174.600 0.260 0.000 1.156 880 S CA 0.305 58.622 58.200 0.194 0.000 1.032 880 S CB 0.934 64.237 63.200 0.172 0.000 1.160 880 S HN 0.603 nan 8.310 nan 0.000 0.489 881 A N 0.499 123.480 122.820 0.268 0.000 2.597 881 A HA 0.666 4.985 4.320 -0.002 0.000 0.292 881 A C -3.151 174.466 177.584 0.054 0.000 1.057 881 A CA -1.161 50.951 52.037 0.125 0.000 0.674 881 A CB 0.037 19.066 19.000 0.049 0.000 1.278 881 A HN 0.570 nan 8.150 nan 0.000 0.416 882 P HA 0.146 nan 4.420 nan 0.000 0.266 882 P C -0.015 177.285 177.300 -0.000 0.000 1.195 882 P CA 0.073 63.183 63.100 0.016 0.000 0.768 882 P CB 0.562 32.270 31.700 0.013 0.000 0.838 883 D N 2.145 122.554 120.400 0.016 0.000 2.133 883 D HA -0.219 4.420 4.640 -0.002 0.000 0.192 883 D C 1.779 178.118 176.300 0.066 0.000 1.001 883 D CA 1.397 55.415 54.000 0.030 0.000 0.844 883 D CB -0.326 40.488 40.800 0.023 0.000 0.944 883 D HN 0.551 nan 8.370 nan 0.000 0.447 884 Q N 1.224 121.054 119.800 0.050 0.000 2.364 884 Q HA -0.138 4.201 4.340 -0.002 0.000 0.207 884 Q C 1.384 177.391 176.000 0.012 0.000 0.970 884 Q CA 1.110 56.940 55.803 0.046 0.000 0.888 884 Q CB -0.367 28.390 28.738 0.032 0.000 0.951 884 Q HN 0.401 nan 8.270 nan 0.000 0.469 885 E N 0.384 120.576 120.200 -0.014 0.000 2.230 885 E HA -0.043 4.306 4.350 -0.002 0.000 0.192 885 E C 1.669 178.222 176.600 -0.079 0.000 0.987 885 E CA 1.146 57.518 56.400 -0.048 0.000 0.841 885 E CB 0.556 30.216 29.700 -0.066 0.000 0.783 885 E HN 0.395 nan 8.360 nan 0.000 0.481 886 V N -2.686 117.179 119.914 -0.081 0.000 3.502 886 V HA 0.338 4.457 4.120 -0.002 0.000 0.288 886 V C -0.146 176.049 176.094 0.168 0.000 1.461 886 V CA -0.502 61.765 62.300 -0.056 0.000 1.029 886 V CB 0.139 31.708 31.823 -0.425 0.000 0.843 886 V HN 0.025 nan 8.190 nan 0.000 0.438 887 F N 1.440 121.363 119.950 -0.044 0.000 2.578 887 F HA 0.779 5.305 4.527 -0.001 0.000 0.311 887 F C -0.746 175.004 175.800 -0.083 0.000 1.094 887 F CA -0.843 57.115 58.000 -0.069 0.000 0.923 887 F CB 1.950 40.888 39.000 -0.103 0.000 1.230 887 F HN -0.010 nan 8.300 nan 0.000 0.450 888 K N 5.753 125.630 120.400 -0.872 0.000 2.588 888 K HA 0.250 4.569 4.320 -0.002 0.000 0.250 888 K C -1.644 174.476 176.600 -0.801 0.000 0.972 888 K CA -0.800 55.134 56.287 -0.588 0.000 0.821 888 K CB 1.690 34.017 32.500 -0.288 0.000 1.249 888 K HN 0.782 nan 8.250 nan 0.000 0.442 889 K N 5.176 125.266 120.400 -0.517 0.000 2.270 889 K HA 0.243 4.562 4.320 -0.002 0.000 0.276 889 K C -0.424 176.077 176.600 -0.165 0.000 1.023 889 K CA -0.458 55.644 56.287 -0.309 0.000 0.955 889 K CB 0.612 33.129 32.500 0.028 0.000 0.975 889 K HN 0.556 nan 8.250 nan 0.000 0.471 890 L N 4.282 125.429 121.223 -0.128 0.000 2.397 890 L HA 0.138 4.477 4.340 -0.002 0.000 0.271 890 L C 0.425 177.277 176.870 -0.029 0.000 1.148 890 L CA 0.146 54.932 54.840 -0.090 0.000 0.825 890 L CB 0.453 42.451 42.059 -0.102 0.000 1.117 890 L HN 0.972 nan 8.230 nan 0.000 0.456 891 E N 0.000 120.181 120.200 -0.031 0.000 2.725 891 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 891 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 891 E CB 0.000 29.701 29.700 0.002 0.000 0.812 891 E HN 0.000 nan 8.360 nan 0.000 0.440