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 1w3y_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 TNVAYTGAYG 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 GDSYGYMLIP NVDRATFNQM IKELESSLIE DATA SEQUENCE NNETLQSVYD AKQGVWGIVK YDDSVSTISN QFQVLKRGVY TIRKEGDEYK DATA SEQUENCE IAYYNPETQE SAPDQEVFKK L 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 0.047 0.000 1.235 170 V CB 0.000 31.852 31.823 0.049 0.000 1.184 171 K N 3.241 123.670 120.400 0.048 0.000 2.297 171 K HA 0.594 4.808 4.320 -0.177 0.000 0.286 171 K C -0.781 175.851 176.600 0.054 0.000 1.053 171 K CA 0.154 56.470 56.287 0.049 0.000 0.940 171 K CB 0.843 33.361 32.500 0.031 0.000 1.019 171 K HN 0.957 nan 8.250 nan 0.000 0.475 172 D N 0.918 121.356 120.400 0.062 0.000 2.992 172 D HA -0.050 4.484 4.640 -0.177 0.000 0.349 172 D C 0.678 176.969 176.300 -0.014 0.000 1.393 172 D CA -0.298 53.723 54.000 0.035 0.000 0.887 172 D CB 0.075 40.929 40.800 0.090 0.000 1.447 172 D HN 0.408 nan 8.370 nan 0.000 0.524 173 T N -2.788 111.684 114.554 -0.136 0.000 2.881 173 T HA -0.159 4.085 4.350 -0.177 0.000 0.270 173 T C 1.529 176.118 174.700 -0.184 0.000 1.068 173 T CA 1.238 63.218 62.100 -0.200 0.000 1.131 173 T CB -0.762 67.915 68.868 -0.318 0.000 0.871 173 T HN 0.398 nan 8.240 nan 0.000 0.479 174 Y N 2.781 123.088 120.300 0.012 0.000 2.163 174 Y HA -0.048 4.393 4.550 -0.181 0.000 0.288 174 Y C 3.276 179.190 175.900 0.023 0.000 1.136 174 Y CA 1.360 59.466 58.100 0.010 0.000 1.147 174 Y CB -1.306 37.155 38.460 0.003 0.000 0.987 174 Y HN 0.448 nan 8.280 nan 0.000 0.509 175 T N -2.782 111.881 114.554 0.182 0.000 2.915 175 T HA -0.142 4.102 4.350 -0.177 0.000 0.269 175 T C 1.371 176.130 174.700 0.097 0.000 1.071 175 T CA 1.456 63.633 62.100 0.128 0.000 1.132 175 T CB -0.360 68.570 68.868 0.104 0.000 0.878 175 T HN 0.155 nan 8.240 nan 0.000 0.479 176 D N 1.124 121.564 120.400 0.066 0.000 2.144 176 D HA -0.025 4.508 4.640 -0.177 0.000 0.199 176 D C 2.477 178.822 176.300 0.074 0.000 0.984 176 D CA 0.755 54.786 54.000 0.052 0.000 0.834 176 D CB -0.147 40.663 40.800 0.017 0.000 0.955 176 D HN 0.264 nan 8.370 nan 0.000 0.465 177 R N 0.231 120.777 120.500 0.076 0.000 2.090 177 R HA 0.045 4.279 4.340 -0.177 0.000 0.228 177 R C 2.502 178.893 176.300 0.152 0.000 1.110 177 R CA 0.244 56.402 56.100 0.097 0.000 0.973 177 R CB -0.771 29.571 30.300 0.070 0.000 0.869 177 R HN 0.310 nan 8.270 nan 0.000 0.440 178 L N 0.772 122.086 121.223 0.152 0.000 2.141 178 L HA -0.151 4.083 4.340 -0.177 0.000 0.209 178 L C 1.756 178.762 176.870 0.227 0.000 1.094 178 L CA 1.022 55.985 54.840 0.205 0.000 0.763 178 L CB -0.395 41.763 42.059 0.164 0.000 0.908 178 L HN 0.054 nan 8.230 nan 0.000 0.437 179 D N 0.123 120.619 120.400 0.160 0.000 2.117 179 D HA -0.171 4.363 4.640 -0.177 0.000 0.198 179 D C 1.727 178.113 176.300 0.143 0.000 0.982 179 D CA 1.158 55.235 54.000 0.129 0.000 0.828 179 D CB -0.093 40.759 40.800 0.087 0.000 0.967 179 D HN 0.284 nan 8.370 nan 0.000 0.464 180 D N -0.203 120.296 120.400 0.165 0.000 2.144 180 D HA -0.139 4.395 4.640 -0.177 0.000 0.200 180 D C 1.873 178.323 176.300 0.250 0.000 0.978 180 D CA 0.406 54.515 54.000 0.181 0.000 0.833 180 D CB -0.421 40.482 40.800 0.171 0.000 0.961 180 D HN 0.415 nan 8.370 nan 0.000 0.470 181 W N 1.698 123.040 121.300 0.070 0.000 2.358 181 W HA -0.181 4.369 4.660 -0.184 0.000 0.303 181 W C 1.430 177.994 176.519 0.074 0.000 1.208 181 W CA 0.690 58.076 57.345 0.068 0.000 1.274 181 W CB -0.002 29.495 29.460 0.061 0.000 1.138 181 W HN -0.063 nan 8.180 nan 0.000 0.515 182 N N 0.453 119.232 118.700 0.131 0.000 2.223 182 N HA -0.121 4.513 4.740 -0.177 0.000 0.185 182 N C 1.873 177.376 175.510 -0.011 0.000 1.016 182 N CA 1.829 54.886 53.050 0.012 0.000 0.863 182 N CB -1.254 37.287 38.487 0.091 0.000 0.983 182 N HN 0.260 nan 8.380 nan 0.000 0.429 183 G N 0.267 109.096 108.800 0.049 0.000 2.471 183 G HA2 -0.080 3.774 3.960 -0.177 0.000 0.219 183 G HA3 -0.080 3.774 3.960 -0.177 0.000 0.219 183 G C 1.577 176.566 174.900 0.148 0.000 1.125 183 G CA 0.201 45.368 45.100 0.111 0.000 0.775 183 G HN 0.268 nan 8.290 nan 0.000 0.548 184 I N 0.745 121.304 120.570 -0.018 0.000 2.429 184 I HA 0.079 4.143 4.170 -0.177 0.000 0.247 184 I C 2.509 178.461 176.117 -0.275 0.000 1.099 184 I CA 0.529 61.755 61.300 -0.124 0.000 1.422 184 I CB -0.037 37.860 38.000 -0.171 0.000 1.112 184 I HN 0.238 nan 8.210 nan 0.000 0.430 185 I N -1.601 118.680 120.570 -0.481 0.000 3.059 185 I HA 0.141 4.205 4.170 -0.177 0.000 0.270 185 I C 1.894 177.863 176.117 -0.247 0.000 1.238 185 I CA 1.115 62.140 61.300 -0.459 0.000 1.478 185 I CB -0.093 37.511 38.000 -0.662 0.000 1.097 185 I HN 0.075 nan 8.210 nan 0.000 0.455 186 A N 0.952 123.680 122.820 -0.155 0.000 1.773 186 A HA 0.546 4.760 4.320 -0.177 0.000 0.210 186 A C 1.786 179.382 177.584 0.020 0.000 1.775 186 A CA 0.634 52.613 52.037 -0.096 0.000 1.157 186 A CB -0.268 18.714 19.000 -0.030 0.000 1.119 186 A HN 0.715 nan 8.150 nan 0.000 0.501 187 G N 0.780 109.666 108.800 0.143 0.000 2.160 187 G HA2 -0.274 3.580 3.960 -0.177 0.000 0.244 187 G HA3 -0.274 3.580 3.960 -0.177 0.000 0.244 187 G C 0.459 175.609 174.900 0.417 0.000 1.022 187 G CA 0.652 45.966 45.100 0.357 0.000 0.741 187 G HN 0.360 nan 8.290 nan 0.000 0.508 188 N N 0.435 119.304 118.700 0.282 0.000 2.258 188 N HA -0.144 4.490 4.740 -0.177 0.000 0.187 188 N C 2.452 177.992 175.510 0.051 0.000 1.012 188 N CA 1.734 54.912 53.050 0.213 0.000 0.870 188 N CB -0.245 38.316 38.487 0.124 0.000 0.977 188 N HN 0.958 nan 8.380 nan 0.000 0.434 189 Q N -0.611 119.123 119.800 -0.111 0.000 2.291 189 Q HA -0.129 4.104 4.340 -0.177 0.000 0.205 189 Q C 0.612 176.438 176.000 -0.290 0.000 0.970 189 Q CA 1.200 56.841 55.803 -0.270 0.000 0.876 189 Q CB -0.293 28.171 28.738 -0.456 0.000 0.935 189 Q HN 0.427 nan 8.270 nan 0.000 0.455 190 Y N -1.042 119.311 120.300 0.088 0.000 2.457 190 Y HA 0.180 4.627 4.550 -0.173 0.000 0.263 190 Y C 0.173 176.057 175.900 -0.026 0.000 1.164 190 Y CA -1.171 56.959 58.100 0.051 0.000 1.274 190 Y CB -0.175 38.344 38.460 0.098 0.000 1.097 190 Y HN 0.113 nan 8.280 nan 0.000 0.523 191 Y N 2.458 122.686 120.300 -0.121 0.000 2.610 191 Y HA 0.174 4.619 4.550 -0.175 0.000 0.332 191 Y C -0.120 175.645 175.900 -0.225 0.000 1.201 191 Y CA -0.126 57.740 58.100 -0.391 0.000 1.465 191 Y CB 0.372 38.485 38.460 -0.579 0.000 1.283 191 Y HN 0.053 nan 8.280 nan 0.000 0.563 192 D N 3.157 122.917 120.400 -1.066 0.000 2.479 192 D HA 0.121 4.655 4.640 -0.177 0.000 0.246 192 D C 0.437 176.184 176.300 -0.921 0.000 1.336 192 D CA 0.048 53.631 54.000 -0.694 0.000 0.967 192 D CB 1.224 41.803 40.800 -0.367 0.000 1.275 192 D HN 0.568 nan 8.370 nan 0.000 0.577 193 S N 3.363 118.685 115.700 -0.630 0.000 2.419 193 S HA -0.182 4.182 4.470 -0.177 0.000 0.235 193 S C 1.297 175.760 174.600 -0.229 0.000 1.019 193 S CA 0.799 58.802 58.200 -0.328 0.000 0.982 193 S CB -0.122 63.045 63.200 -0.055 0.000 0.789 193 S HN 0.494 nan 8.310 nan 0.000 0.490 194 K N 1.334 121.602 120.400 -0.220 0.000 2.459 194 K HA 0.162 4.376 4.320 -0.177 0.000 0.193 194 K C 0.437 176.938 176.600 -0.165 0.000 1.030 194 K CA -0.004 56.192 56.287 -0.152 0.000 1.026 194 K CB -0.128 32.300 32.500 -0.120 0.000 0.809 194 K HN 0.303 nan 8.250 nan 0.000 0.504 195 N N 1.981 120.541 118.700 -0.234 0.000 2.415 195 N HA -0.047 4.587 4.740 -0.177 0.000 0.246 195 N C -0.003 175.399 175.510 -0.181 0.000 1.078 195 N CA 0.262 53.186 53.050 -0.209 0.000 0.942 195 N CB 1.343 39.681 38.487 -0.249 0.000 1.140 195 N HN -0.003 nan 8.380 nan 0.000 0.501 196 D N 2.317 122.627 120.400 -0.150 0.000 2.106 196 D HA -0.197 4.337 4.640 -0.177 0.000 0.191 196 D C 1.363 177.584 176.300 -0.131 0.000 0.997 196 D CA 1.664 55.587 54.000 -0.129 0.000 0.834 196 D CB 0.482 41.202 40.800 -0.132 0.000 0.956 196 D HN 0.516 nan 8.370 nan 0.000 0.448 197 Q N -0.603 119.072 119.800 -0.208 0.000 2.119 197 Q HA -0.087 4.147 4.340 -0.177 0.000 0.201 197 Q C 2.393 178.376 176.000 -0.029 0.000 0.972 197 Q CA 0.910 56.580 55.803 -0.222 0.000 0.847 197 Q CB -0.331 28.085 28.738 -0.538 0.000 0.903 197 Q HN 0.508 nan 8.270 nan 0.000 0.433 198 M N -0.291 119.309 119.600 -0.001 0.000 2.132 198 M HA -0.096 4.278 4.480 -0.177 0.000 0.263 198 M C 2.225 178.702 176.300 0.295 0.000 1.065 198 M CA 1.426 56.839 55.300 0.188 0.000 1.122 198 M CB -0.377 32.183 32.600 -0.066 0.000 1.365 198 M HN 0.142 nan 8.290 nan 0.000 0.411 199 A N 0.313 123.200 122.820 0.111 0.000 1.972 199 A HA -0.207 4.006 4.320 -0.177 0.000 0.219 199 A C 2.120 179.797 177.584 0.155 0.000 1.169 199 A CA 1.888 54.034 52.037 0.181 0.000 0.635 199 A CB -0.614 18.416 19.000 0.051 0.000 0.810 199 A HN 0.446 nan 8.150 nan 0.000 0.446 200 K N -0.838 119.621 120.400 0.098 0.000 2.057 200 K HA -0.110 4.103 4.320 -0.177 0.000 0.206 200 K C 1.881 178.544 176.600 0.105 0.000 1.050 200 K CA 1.438 57.767 56.287 0.070 0.000 0.935 200 K CB -0.249 32.265 32.500 0.022 0.000 0.715 200 K HN 0.365 nan 8.250 nan 0.000 0.439 201 L N 1.891 123.213 121.223 0.166 0.000 2.056 201 L HA -0.143 4.091 4.340 -0.177 0.000 0.207 201 L C 1.906 178.881 176.870 0.176 0.000 1.078 201 L CA 1.762 56.695 54.840 0.154 0.000 0.749 201 L CB -0.894 41.264 42.059 0.164 0.000 0.901 201 L HN 0.310 nan 8.230 nan 0.000 0.433 202 N N -0.804 118.071 118.700 0.292 0.000 2.104 202 N HA -0.299 4.335 4.740 -0.177 0.000 0.190 202 N C 1.948 177.517 175.510 0.099 0.000 1.024 202 N CA 1.629 54.793 53.050 0.189 0.000 0.853 202 N CB -0.124 38.415 38.487 0.087 0.000 1.008 202 N HN 0.638 nan 8.380 nan 0.000 0.424 203 Q N 0.765 120.623 119.800 0.097 0.000 2.124 203 Q HA -0.202 4.031 4.340 -0.177 0.000 0.202 203 Q C 1.926 177.959 176.000 0.056 0.000 0.977 203 Q CA 1.482 57.323 55.803 0.063 0.000 0.850 203 Q CB -0.065 28.705 28.738 0.053 0.000 0.901 203 Q HN 0.477 nan 8.270 nan 0.000 0.429 204 E N 0.054 120.287 120.200 0.055 0.000 2.051 204 E HA -0.195 4.049 4.350 -0.177 0.000 0.192 204 E C 2.060 178.680 176.600 0.033 0.000 0.991 204 E CA 1.019 57.440 56.400 0.036 0.000 0.799 204 E CB -0.108 29.608 29.700 0.027 0.000 0.748 204 E HN 0.421 nan 8.360 nan 0.000 0.449 205 L N 0.898 122.146 121.223 0.041 0.000 2.093 205 L HA -0.151 4.082 4.340 -0.177 0.000 0.208 205 L C 2.601 179.518 176.870 0.078 0.000 1.085 205 L CA 0.853 55.716 54.840 0.038 0.000 0.755 205 L CB -0.352 41.729 42.059 0.036 0.000 0.904 205 L HN 0.146 nan 8.230 nan 0.000 0.435 206 E N 0.282 120.548 120.200 0.110 0.000 2.058 206 E HA -0.180 4.064 4.350 -0.177 0.000 0.194 206 E C 2.194 178.903 176.600 0.183 0.000 0.997 206 E CA 1.471 57.987 56.400 0.194 0.000 0.801 206 E CB -0.424 29.340 29.700 0.107 0.000 0.746 206 E HN 0.529 nan 8.360 nan 0.000 0.450 207 G N 1.595 110.452 108.800 0.096 0.000 2.418 207 G HA2 -0.267 3.587 3.960 -0.177 0.000 0.217 207 G HA3 -0.267 3.587 3.960 -0.177 0.000 0.217 207 G C 1.626 176.549 174.900 0.038 0.000 1.158 207 G CA 0.771 45.911 45.100 0.067 0.000 0.771 207 G HN 0.217 nan 8.290 nan 0.000 0.545 208 K N -0.113 120.296 120.400 0.014 0.000 2.057 208 K HA 0.009 4.222 4.320 -0.177 0.000 0.207 208 K C 2.558 179.121 176.600 -0.062 0.000 1.049 208 K CA 0.982 57.249 56.287 -0.034 0.000 0.931 208 K CB -0.239 32.231 32.500 -0.049 0.000 0.714 208 K HN 0.206 nan 8.250 nan 0.000 0.440 209 V N 1.301 121.184 119.914 -0.053 0.000 2.358 209 V HA -0.221 3.793 4.120 -0.177 0.000 0.246 209 V C 2.320 178.316 176.094 -0.164 0.000 1.047 209 V CA 1.949 64.149 62.300 -0.166 0.000 1.035 209 V CB -0.571 31.070 31.823 -0.304 0.000 0.658 209 V HN 0.345 nan 8.190 nan 0.000 0.452 210 A N -0.059 122.758 122.820 -0.006 0.000 1.902 210 A HA -0.257 3.957 4.320 -0.177 0.000 0.217 210 A C 2.000 179.608 177.584 0.040 0.000 1.181 210 A CA 2.050 54.136 52.037 0.083 0.000 0.623 210 A CB -0.608 18.502 19.000 0.183 0.000 0.818 210 A HN 0.539 nan 8.150 nan 0.000 0.443 211 D N -0.115 120.296 120.400 0.018 0.000 2.117 211 D HA -0.078 4.455 4.640 -0.177 0.000 0.197 211 D C 2.286 178.604 176.300 0.029 0.000 0.987 211 D CA 1.584 55.590 54.000 0.012 0.000 0.829 211 D CB -0.370 40.418 40.800 -0.021 0.000 0.961 211 D HN 0.383 nan 8.370 nan 0.000 0.460 212 S N 0.403 116.094 115.700 -0.015 0.000 2.368 212 S HA -0.050 4.314 4.470 -0.177 0.000 0.225 212 S C 2.195 176.998 174.600 0.339 0.000 1.030 212 S CA 0.489 58.731 58.200 0.071 0.000 0.999 212 S CB -0.162 62.967 63.200 -0.119 0.000 0.844 212 S HN 0.247 nan 8.310 nan 0.000 0.459 213 L N 1.676 122.977 121.223 0.131 0.000 2.201 213 L HA -0.049 4.185 4.340 -0.177 0.000 0.212 213 L C 2.425 179.349 176.870 0.089 0.000 1.105 213 L CA 1.221 56.115 54.840 0.090 0.000 0.775 213 L CB -0.551 41.496 42.059 -0.021 0.000 0.913 213 L HN 0.406 nan 8.230 nan 0.000 0.440 214 S N -2.079 113.679 115.700 0.097 0.000 2.528 214 S HA -0.020 4.344 4.470 -0.177 0.000 0.219 214 S C 1.676 176.328 174.600 0.086 0.000 0.985 214 S CA 0.412 58.656 58.200 0.073 0.000 0.914 214 S CB 0.086 63.322 63.200 0.060 0.000 0.776 214 S HN 0.441 nan 8.310 nan 0.000 0.526 215 S N 0.243 116.042 115.700 0.165 0.000 2.578 215 S HA 0.387 4.751 4.470 -0.177 0.000 0.228 215 S C 0.343 175.036 174.600 0.156 0.000 1.022 215 S CA -0.609 57.703 58.200 0.186 0.000 0.967 215 S CB -0.558 62.788 63.200 0.242 0.000 0.914 215 S HN 0.546 nan 8.310 nan 0.000 0.515 216 I N 3.416 124.039 120.570 0.089 0.000 2.683 216 I HA 0.117 4.180 4.170 -0.177 0.000 0.286 216 I C -0.411 175.488 176.117 -0.363 0.000 1.175 216 I CA -0.014 61.018 61.300 -0.447 0.000 1.429 216 I CB 0.871 38.606 38.000 -0.442 0.000 1.371 216 I HN 0.143 nan 8.210 nan 0.000 0.569 217 S N 5.477 120.894 115.700 -0.471 0.000 2.498 217 S HA 0.067 4.431 4.470 -0.177 0.000 0.281 217 S C 0.565 174.935 174.600 -0.385 0.000 1.265 217 S CA -0.233 57.743 58.200 -0.374 0.000 1.071 217 S CB 0.510 63.423 63.200 -0.478 0.000 0.894 217 S HN 0.753 nan 8.310 nan 0.000 0.491 218 S N 1.583 117.122 115.700 -0.268 0.000 2.809 218 S HA 0.153 4.517 4.470 -0.177 0.000 0.248 218 S C 0.144 174.636 174.600 -0.180 0.000 1.071 218 S CA -0.885 57.180 58.200 -0.225 0.000 1.059 218 S CB -0.026 63.077 63.200 -0.162 0.000 0.923 218 S HN 0.787 nan 8.310 nan 0.000 0.516 219 Q N 0.914 120.593 119.800 -0.202 0.000 2.169 219 Q HA 0.779 5.013 4.340 -0.177 0.000 0.234 219 Q C -0.085 175.829 176.000 -0.143 0.000 0.980 219 Q CA -0.879 54.833 55.803 -0.152 0.000 0.941 219 Q CB 0.986 29.632 28.738 -0.153 0.000 1.199 219 Q HN 0.249 nan 8.270 nan 0.000 0.496 220 A N 1.683 124.446 122.820 -0.095 0.000 2.407 220 A HA 0.121 4.335 4.320 -0.177 0.000 0.248 220 A C -0.012 177.535 177.584 -0.062 0.000 1.082 220 A CA 0.248 52.247 52.037 -0.062 0.000 0.785 220 A CB -0.222 18.757 19.000 -0.034 0.000 1.020 220 A HN 0.968 nan 8.150 nan 0.000 0.489 221 D N 1.117 121.506 120.400 -0.019 0.000 2.982 221 D HA -0.224 4.310 4.640 -0.177 0.000 0.207 221 D C 0.165 176.447 176.300 -0.030 0.000 1.258 221 D CA 1.178 55.190 54.000 0.021 0.000 0.758 221 D CB -1.022 39.806 40.800 0.045 0.000 0.886 221 D HN 0.781 nan 8.370 nan 0.000 0.389 222 R N 0.333 120.768 120.500 -0.109 0.000 2.649 222 R HA 0.567 4.800 4.340 -0.177 0.000 0.270 222 R C 1.250 177.509 176.300 -0.069 0.000 1.105 222 R CA -0.787 55.161 56.100 -0.253 0.000 1.193 222 R CB 0.565 30.540 30.300 -0.541 0.000 1.120 222 R HN 0.277 nan 8.270 nan 0.000 0.561 223 I N -0.897 119.550 120.570 -0.205 0.000 4.070 223 I HA 0.164 4.227 4.170 -0.177 0.000 0.328 223 I C -0.533 175.778 176.117 0.324 0.000 1.298 223 I CA -0.239 61.121 61.300 0.101 0.000 1.173 223 I CB 0.192 38.218 38.000 0.044 0.000 1.051 223 I HN 0.611 nan 8.210 nan 0.000 0.409 224 Y N -2.711 117.600 120.300 0.018 0.000 2.662 224 Y HA 0.433 4.876 4.550 -0.178 0.000 0.334 224 Y C -0.266 175.375 175.900 -0.432 0.000 1.185 224 Y CA -1.327 56.774 58.100 0.003 0.000 1.074 224 Y CB 0.309 38.761 38.460 -0.014 0.000 1.330 224 Y HN -0.269 nan 8.280 nan 0.000 0.458 225 L N 0.046 121.175 121.223 -0.157 0.000 2.127 225 L HA 0.129 4.362 4.340 -0.177 0.000 0.203 225 L C -0.064 176.448 176.870 -0.596 0.000 1.080 225 L CA 0.923 55.386 54.840 -0.628 0.000 0.768 225 L CB 0.205 41.842 42.059 -0.703 0.000 0.924 225 L HN 0.510 nan 8.230 nan 0.000 0.444 226 W N -0.049 121.373 121.300 0.203 0.000 2.781 226 W HA 0.208 4.759 4.660 -0.181 0.000 0.333 226 W C 0.888 177.280 176.519 -0.212 0.000 1.047 226 W CA -0.708 56.685 57.345 0.081 0.000 1.236 226 W CB 1.397 30.914 29.460 0.096 0.000 1.394 226 W HN -0.048 nan 8.180 nan 0.000 0.466 227 E N 2.256 122.335 120.200 -0.201 0.000 2.110 227 E HA -0.207 4.037 4.350 -0.177 0.000 0.193 227 E C 1.718 178.003 176.600 -0.524 0.000 0.988 227 E CA 1.320 57.283 56.400 -0.728 0.000 0.804 227 E CB 0.180 29.663 29.700 -0.362 0.000 0.745 227 E HN 0.471 nan 8.360 nan 0.000 0.458 228 K N -0.718 119.404 120.400 -0.463 0.000 2.280 228 K HA -0.126 4.088 4.320 -0.177 0.000 0.202 228 K C 0.000 176.075 176.600 -0.876 0.000 1.047 228 K CA 0.863 56.706 56.287 -0.740 0.000 0.942 228 K CB -0.003 31.866 32.500 -1.052 0.000 0.739 228 K HN -0.006 nan 8.250 nan 0.000 0.457 229 F N 0.044 119.926 119.950 -0.113 0.000 2.577 229 F HA 0.203 4.624 4.527 -0.177 0.000 0.342 229 F C 0.841 176.483 175.800 -0.263 0.000 1.479 229 F CA -0.763 57.172 58.000 -0.107 0.000 1.110 229 F CB 0.764 39.775 39.000 0.018 0.000 1.306 229 F HN -0.068 nan 8.300 nan 0.000 0.554 230 S N -1.481 114.002 115.700 -0.361 0.000 2.456 230 S HA 0.000 4.364 4.470 -0.177 0.000 0.224 230 S C 0.819 175.042 174.600 -0.627 0.000 1.035 230 S CA 0.076 57.912 58.200 -0.605 0.000 0.940 230 S CB -0.256 62.400 63.200 -0.908 0.000 0.799 230 S HN 0.329 nan 8.310 nan 0.000 0.508 231 N N 1.197 119.686 118.700 -0.351 0.000 2.448 231 N HA 0.141 4.775 4.740 -0.177 0.000 0.250 231 N C -0.603 174.837 175.510 -0.117 0.000 1.136 231 N CA -0.446 52.494 53.050 -0.183 0.000 0.953 231 N CB -0.255 38.194 38.487 -0.063 0.000 1.251 231 N HN 0.236 nan 8.380 nan 0.000 0.502 232 Y N 1.744 122.134 120.300 0.150 0.000 2.619 232 Y HA 0.078 4.522 4.550 -0.176 0.000 0.308 232 Y C 1.517 177.509 175.900 0.154 0.000 1.192 232 Y CA 0.171 58.362 58.100 0.153 0.000 1.319 232 Y CB 0.127 38.693 38.460 0.175 0.000 1.030 232 Y HN 0.427 nan 8.280 nan 0.000 0.517 233 K N -0.438 120.097 120.400 0.225 0.000 2.243 233 K HA 0.084 4.298 4.320 -0.177 0.000 0.201 233 K C 0.401 177.106 176.600 0.176 0.000 1.051 233 K CA 0.455 56.857 56.287 0.192 0.000 0.970 233 K CB -0.246 32.334 32.500 0.134 0.000 0.755 233 K HN 0.068 nan 8.250 nan 0.000 0.465 234 T N 2.331 116.975 114.554 0.149 0.000 2.782 234 T HA 0.050 4.293 4.350 -0.177 0.000 0.298 234 T C 1.269 176.063 174.700 0.157 0.000 0.944 234 T CA -0.086 62.090 62.100 0.128 0.000 1.001 234 T CB 1.002 69.924 68.868 0.090 0.000 0.932 234 T HN 0.201 nan 8.240 nan 0.000 0.524 235 S N 3.136 118.944 115.700 0.180 0.000 2.402 235 S HA -0.218 4.146 4.470 -0.177 0.000 0.233 235 S C 2.400 177.041 174.600 0.069 0.000 1.030 235 S CA 0.875 59.176 58.200 0.170 0.000 1.003 235 S CB -0.461 62.900 63.200 0.268 0.000 0.813 235 S HN 0.760 nan 8.310 nan 0.000 0.477 236 A N 2.400 125.262 122.820 0.070 0.000 2.024 236 A HA -0.118 4.096 4.320 -0.177 0.000 0.220 236 A C 2.038 179.619 177.584 -0.003 0.000 1.164 236 A CA 1.555 53.609 52.037 0.028 0.000 0.643 236 A CB -1.038 17.978 19.000 0.025 0.000 0.806 236 A HN 0.771 nan 8.150 nan 0.000 0.451 237 N N -0.778 117.966 118.700 0.072 0.000 2.396 237 N HA -0.045 4.588 4.740 -0.177 0.000 0.180 237 N C 1.282 176.870 175.510 0.129 0.000 1.028 237 N CA 0.716 53.837 53.050 0.119 0.000 0.893 237 N CB -0.127 38.479 38.487 0.198 0.000 0.967 237 N HN 0.310 nan 8.380 nan 0.000 0.440 238 L N 0.557 121.832 121.223 0.087 0.000 2.023 238 L HA -0.084 4.150 4.340 -0.177 0.000 0.205 238 L C 2.365 179.228 176.870 -0.012 0.000 1.073 238 L CA 1.570 56.412 54.840 0.004 0.000 0.745 238 L CB -0.936 41.001 42.059 -0.203 0.000 0.900 238 L HN 0.085 nan 8.230 nan 0.000 0.435 239 T N -0.397 114.105 114.554 -0.087 0.000 2.746 239 T HA -0.194 4.050 4.350 -0.177 0.000 0.267 239 T C 1.971 176.593 174.700 -0.130 0.000 1.039 239 T CA 1.324 63.371 62.100 -0.089 0.000 1.142 239 T CB -0.426 68.395 68.868 -0.078 0.000 0.866 239 T HN 0.397 nan 8.240 nan 0.000 0.444 240 A N 1.248 123.904 122.820 -0.274 0.000 1.933 240 A HA -0.125 4.088 4.320 -0.177 0.000 0.218 240 A C 2.555 179.839 177.584 -0.501 0.000 1.175 240 A CA 2.049 53.741 52.037 -0.575 0.000 0.628 240 A CB -1.203 17.058 19.000 -1.231 0.000 0.814 240 A HN 0.471 nan 8.150 nan 0.000 0.444 241 T N -1.304 113.088 114.554 -0.270 0.000 2.701 241 T HA -0.131 4.113 4.350 -0.177 0.000 0.263 241 T C 1.732 176.390 174.700 -0.071 0.000 1.040 241 T CA 1.751 63.819 62.100 -0.053 0.000 1.147 241 T CB -0.448 68.485 68.868 0.109 0.000 0.865 241 T HN 0.528 nan 8.240 nan 0.000 0.426 242 Y N 1.465 121.738 120.300 -0.045 0.000 2.274 242 Y HA 0.006 4.447 4.550 -0.181 0.000 0.290 242 Y C 2.585 178.435 175.900 -0.084 0.000 1.145 242 Y CA 0.688 58.757 58.100 -0.052 0.000 1.203 242 Y CB -0.263 38.128 38.460 -0.116 0.000 0.984 242 Y HN 0.075 nan 8.280 nan 0.000 0.533 243 R N -0.045 120.455 120.500 -0.000 0.000 2.148 243 R HA -0.115 4.118 4.340 -0.177 0.000 0.227 243 R C 2.019 178.254 176.300 -0.107 0.000 1.103 243 R CA 1.017 57.078 56.100 -0.064 0.000 0.983 243 R CB -0.129 30.101 30.300 -0.117 0.000 0.874 243 R HN 0.310 nan 8.270 nan 0.000 0.451 244 K N 0.507 120.795 120.400 -0.186 0.000 2.148 244 K HA -0.044 4.170 4.320 -0.177 0.000 0.204 244 K C 1.961 178.494 176.600 -0.112 0.000 1.050 244 K CA 0.902 57.024 56.287 -0.274 0.000 0.942 244 K CB 0.055 32.151 32.500 -0.673 0.000 0.724 244 K HN 0.159 nan 8.250 nan 0.000 0.446 245 L N 0.501 121.729 121.223 0.008 0.000 2.156 245 L HA -0.115 4.119 4.340 -0.177 0.000 0.208 245 L C 2.498 179.405 176.870 0.061 0.000 1.095 245 L CA 0.999 55.892 54.840 0.089 0.000 0.770 245 L CB -0.327 41.828 42.059 0.160 0.000 0.914 245 L HN 0.269 nan 8.230 nan 0.000 0.439 246 E N 0.802 121.027 120.200 0.042 0.000 2.110 246 E HA -0.233 4.010 4.350 -0.177 0.000 0.193 246 E C 1.881 178.485 176.600 0.008 0.000 0.988 246 E CA 1.190 57.610 56.400 0.033 0.000 0.804 246 E CB 0.143 29.852 29.700 0.014 0.000 0.745 246 E HN 0.521 nan 8.360 nan 0.000 0.458 247 E N 0.108 120.292 120.200 -0.025 0.000 2.077 247 E HA -0.197 4.046 4.350 -0.177 0.000 0.193 247 E C 2.190 178.778 176.600 -0.021 0.000 0.989 247 E CA 1.325 57.703 56.400 -0.037 0.000 0.800 247 E CB -0.112 29.544 29.700 -0.073 0.000 0.746 247 E HN 0.379 nan 8.360 nan 0.000 0.452 248 M N 0.487 120.072 119.600 -0.026 0.000 2.159 248 M HA -0.139 4.235 4.480 -0.177 0.000 0.263 248 M C 2.521 178.829 176.300 0.014 0.000 1.063 248 M CA 1.361 56.641 55.300 -0.033 0.000 1.110 248 M CB -0.244 32.339 32.600 -0.029 0.000 1.374 248 M HN 0.136 nan 8.290 nan 0.000 0.411 249 A N 0.593 123.440 122.820 0.046 0.000 1.933 249 A HA -0.168 4.045 4.320 -0.177 0.000 0.218 249 A C 2.104 179.744 177.584 0.094 0.000 1.175 249 A CA 1.631 53.719 52.037 0.085 0.000 0.628 249 A CB -0.482 18.587 19.000 0.116 0.000 0.814 249 A HN 0.426 nan 8.150 nan 0.000 0.444 250 K N -0.811 119.629 120.400 0.067 0.000 2.057 250 K HA -0.136 4.077 4.320 -0.177 0.000 0.207 250 K C 2.233 178.892 176.600 0.100 0.000 1.049 250 K CA 1.398 57.727 56.287 0.069 0.000 0.931 250 K CB -0.122 32.392 32.500 0.023 0.000 0.714 250 K HN 0.384 nan 8.250 nan 0.000 0.440 251 Q N 0.341 120.200 119.800 0.098 0.000 2.137 251 Q HA -0.049 4.184 4.340 -0.177 0.000 0.198 251 Q C 2.172 178.290 176.000 0.197 0.000 0.960 251 Q CA 0.714 56.604 55.803 0.146 0.000 0.847 251 Q CB -0.380 28.471 28.738 0.190 0.000 0.915 251 Q HN 0.121 nan 8.270 nan 0.000 0.448 252 V N 1.871 121.876 119.914 0.152 0.000 2.913 252 V HA -0.136 3.878 4.120 -0.177 0.000 0.260 252 V C 1.617 177.842 176.094 0.219 0.000 1.098 252 V CA 2.130 64.509 62.300 0.133 0.000 1.121 252 V CB -0.343 31.472 31.823 -0.013 0.000 0.714 252 V HN 0.546 nan 8.190 nan 0.000 0.487 253 T N -3.057 111.653 114.554 0.260 0.000 3.134 253 T HA 0.157 4.401 4.350 -0.177 0.000 0.260 253 T C 0.541 175.437 174.700 0.326 0.000 1.027 253 T CA -0.051 62.251 62.100 0.335 0.000 0.913 253 T CB -0.739 68.278 68.868 0.248 0.000 1.046 253 T HN 0.536 nan 8.240 nan 0.000 0.553 254 N N 1.752 120.613 118.700 0.267 0.000 2.485 254 N HA 0.281 4.915 4.740 -0.177 0.000 0.243 254 N C -2.169 173.208 175.510 -0.222 0.000 0.987 254 N CA -2.333 50.729 53.050 0.021 0.000 0.940 254 N CB 1.723 40.191 38.487 -0.031 0.000 1.122 254 N HN -0.142 nan 8.380 nan 0.000 0.509 255 P HA -0.116 nan 4.420 nan 0.000 0.218 255 P C 0.458 177.421 177.300 -0.561 0.000 1.146 255 P CA 1.177 63.557 63.100 -1.200 0.000 0.813 255 P CB 0.323 31.588 31.700 -0.724 0.000 0.778 256 S N -1.859 113.646 115.700 -0.325 0.000 2.558 256 S HA 0.052 4.415 4.470 -0.177 0.000 0.217 256 S C 1.006 175.505 174.600 -0.168 0.000 0.975 256 S CA -0.043 58.043 58.200 -0.190 0.000 0.912 256 S CB -0.393 62.751 63.200 -0.092 0.000 0.776 256 S HN 0.141 nan 8.310 nan 0.000 0.526 257 S N 1.717 117.327 115.700 -0.150 0.000 2.580 257 S HA 0.145 4.509 4.470 -0.177 0.000 0.274 257 S C 1.359 175.917 174.600 -0.069 0.000 1.329 257 S CA -0.741 57.414 58.200 -0.075 0.000 1.036 257 S CB 0.656 63.879 63.200 0.038 0.000 0.919 257 S HN 0.537 nan 8.310 nan 0.000 0.515 258 R N 2.226 122.596 120.500 -0.218 0.000 2.285 258 R HA -0.025 4.209 4.340 -0.177 0.000 0.213 258 R C 0.206 176.292 176.300 -0.357 0.000 1.068 258 R CA 1.421 57.327 56.100 -0.324 0.000 1.004 258 R CB -0.428 29.571 30.300 -0.500 0.000 0.873 258 R HN 0.705 nan 8.270 nan 0.000 0.467 259 Y N -0.620 119.716 120.300 0.059 0.000 2.485 259 Y HA 0.154 4.595 4.550 -0.181 0.000 0.260 259 Y C -0.084 175.867 175.900 0.086 0.000 1.173 259 Y CA -1.636 56.495 58.100 0.051 0.000 1.252 259 Y CB -0.423 38.055 38.460 0.030 0.000 1.123 259 Y HN -0.001 nan 8.280 nan 0.000 0.524 260 Y N 2.919 123.260 120.300 0.067 0.000 2.802 260 Y HA -0.065 4.389 4.550 -0.160 0.000 0.333 260 Y C 1.010 176.947 175.900 0.062 0.000 1.244 260 Y CA -0.000 58.135 58.100 0.058 0.000 1.558 260 Y CB -0.152 38.323 38.460 0.025 0.000 1.233 260 Y HN 0.418 nan 8.280 nan 0.000 0.547 261 Q N 1.997 121.591 119.800 -0.343 0.000 2.461 261 Q HA -0.367 3.867 4.340 -0.177 0.000 0.264 261 Q C -0.321 175.589 176.000 -0.149 0.000 1.085 261 Q CA 1.246 56.855 55.803 -0.323 0.000 1.006 261 Q CB -1.086 27.339 28.738 -0.522 0.000 1.437 261 Q HN 0.814 nan 8.270 nan 0.000 0.514 262 D N 0.751 121.116 120.400 -0.058 0.000 2.417 262 D HA -0.026 4.508 4.640 -0.177 0.000 0.250 262 D C 1.171 177.437 176.300 -0.058 0.000 1.166 262 D CA 0.718 54.716 54.000 -0.004 0.000 0.881 262 D CB 0.832 41.699 40.800 0.113 0.000 1.164 262 D HN 0.352 nan 8.370 nan 0.000 0.467 263 E N 1.576 121.750 120.200 -0.044 0.000 2.110 263 E HA -0.244 4.000 4.350 -0.177 0.000 0.193 263 E C 1.676 178.239 176.600 -0.062 0.000 0.988 263 E CA 2.001 58.365 56.400 -0.060 0.000 0.804 263 E CB -0.492 29.187 29.700 -0.034 0.000 0.745 263 E HN 0.554 nan 8.360 nan 0.000 0.458 264 T N -1.287 113.247 114.554 -0.033 0.000 2.857 264 T HA -0.046 4.198 4.350 -0.177 0.000 0.266 264 T C 2.042 176.707 174.700 -0.058 0.000 1.048 264 T CA 1.049 63.128 62.100 -0.036 0.000 1.139 264 T CB -0.672 68.190 68.868 -0.010 0.000 0.874 264 T HN 0.077 nan 8.240 nan 0.000 0.455 265 V N 1.405 121.282 119.914 -0.061 0.000 2.358 265 V HA -0.099 3.914 4.120 -0.177 0.000 0.246 265 V C 2.947 178.962 176.094 -0.131 0.000 1.047 265 V CA 1.214 63.459 62.300 -0.092 0.000 1.035 265 V CB -0.705 31.065 31.823 -0.089 0.000 0.658 265 V HN 0.376 nan 8.190 nan 0.000 0.452 266 V N 0.138 119.932 119.914 -0.201 0.000 2.295 266 V HA -0.289 3.725 4.120 -0.177 0.000 0.246 266 V C 2.570 178.532 176.094 -0.220 0.000 1.049 266 V CA 2.556 64.659 62.300 -0.328 0.000 1.024 266 V CB -0.743 30.794 31.823 -0.477 0.000 0.648 266 V HN 0.494 nan 8.190 nan 0.000 0.447 267 R N -0.482 119.929 120.500 -0.148 0.000 2.115 267 R HA -0.139 4.095 4.340 -0.177 0.000 0.230 267 R C 2.296 178.557 176.300 -0.064 0.000 1.111 267 R CA 1.816 57.857 56.100 -0.097 0.000 0.976 267 R CB -0.336 29.923 30.300 -0.069 0.000 0.870 267 R HN 0.534 nan 8.270 nan 0.000 0.445 268 T N 0.128 114.645 114.554 -0.062 0.000 2.777 268 T HA -0.082 4.161 4.350 -0.177 0.000 0.266 268 T C 1.753 176.452 174.700 -0.002 0.000 1.040 268 T CA 1.395 63.470 62.100 -0.042 0.000 1.141 268 T CB -0.046 68.799 68.868 -0.038 0.000 0.868 268 T HN 0.027 nan 8.240 nan 0.000 0.444 269 V N 1.372 121.290 119.914 0.008 0.000 2.307 269 V HA -0.149 3.865 4.120 -0.177 0.000 0.245 269 V C 2.618 178.797 176.094 0.141 0.000 1.045 269 V CA 1.596 63.948 62.300 0.086 0.000 1.024 269 V CB -0.529 31.354 31.823 0.101 0.000 0.651 269 V HN 0.360 nan 8.190 nan 0.000 0.449 270 R N 0.016 120.559 120.500 0.071 0.000 2.073 270 R HA -0.174 4.060 4.340 -0.177 0.000 0.234 270 R C 2.095 178.473 176.300 0.130 0.000 1.134 270 R CA 1.911 58.075 56.100 0.107 0.000 0.952 270 R CB -0.469 29.763 30.300 -0.113 0.000 0.850 270 R HN 0.495 nan 8.270 nan 0.000 0.433 271 D N -0.181 120.261 120.400 0.070 0.000 2.178 271 D HA -0.065 4.469 4.640 -0.177 0.000 0.202 271 D C 1.869 178.238 176.300 0.114 0.000 0.974 271 D CA 1.136 55.188 54.000 0.087 0.000 0.841 271 D CB -0.103 40.714 40.800 0.029 0.000 0.953 271 D HN 0.037 nan 8.370 nan 0.000 0.478 272 S N -0.019 115.724 115.700 0.072 0.000 2.387 272 S HA -0.058 4.306 4.470 -0.177 0.000 0.226 272 S C 1.913 176.589 174.600 0.127 0.000 1.026 272 S CA 0.609 58.855 58.200 0.076 0.000 0.972 272 S CB 0.019 63.238 63.200 0.030 0.000 0.814 272 S HN 0.207 nan 8.310 nan 0.000 0.477 273 M N 1.106 120.744 119.600 0.063 0.000 2.117 273 M HA -0.043 4.331 4.480 -0.177 0.000 0.262 273 M C 2.225 178.492 176.300 -0.055 0.000 1.065 273 M CA 1.373 56.615 55.300 -0.097 0.000 1.114 273 M CB -1.270 31.049 32.600 -0.468 0.000 1.361 273 M HN 0.227 nan 8.290 nan 0.000 0.408 274 E N -0.595 119.664 120.200 0.098 0.000 2.072 274 E HA -0.217 4.026 4.350 -0.177 0.000 0.191 274 E C 1.852 178.674 176.600 0.372 0.000 0.985 274 E CA 1.568 58.158 56.400 0.318 0.000 0.801 274 E CB -0.409 29.478 29.700 0.311 0.000 0.750 274 E HN 0.479 nan 8.360 nan 0.000 0.452 275 W N 0.103 121.499 121.300 0.160 0.000 2.354 275 W HA -0.186 4.365 4.660 -0.181 0.000 0.315 275 W C 1.907 178.553 176.519 0.211 0.000 1.206 275 W CA 1.886 59.334 57.345 0.171 0.000 1.290 275 W CB -0.202 29.259 29.460 0.003 0.000 1.152 275 W HN 0.079 nan 8.180 nan 0.000 0.489 276 M N -0.464 119.334 119.600 0.330 0.000 2.108 276 M HA -0.252 4.122 4.480 -0.177 0.000 0.261 276 M C 2.278 178.653 176.300 0.125 0.000 1.066 276 M CA 2.024 57.396 55.300 0.121 0.000 1.107 276 M CB -2.194 30.454 32.600 0.080 0.000 1.356 276 M HN 0.276 nan 8.290 nan 0.000 0.406 277 H N 0.785 119.955 119.070 0.166 0.000 2.387 277 H HA -0.100 4.353 4.556 -0.172 0.000 0.299 277 H C 1.667 177.014 175.328 0.033 0.000 1.090 277 H CA 1.579 57.739 56.048 0.186 0.000 1.332 277 H CB 0.161 30.138 29.762 0.357 0.000 1.386 277 H HN 0.352 nan 8.280 nan 0.000 0.516 278 K N -0.765 119.634 120.400 -0.001 0.000 2.186 278 K HA -0.046 4.168 4.320 -0.177 0.000 0.202 278 K C 1.181 177.423 176.600 -0.598 0.000 1.052 278 K CA 0.990 57.105 56.287 -0.286 0.000 0.965 278 K CB 0.250 32.605 32.500 -0.241 0.000 0.746 278 K HN 0.486 nan 8.250 nan 0.000 0.457 279 H N -1.791 116.979 119.070 -0.501 0.000 2.986 279 H HA 0.142 4.591 4.556 -0.179 0.000 0.267 279 H C 1.170 176.244 175.328 -0.423 0.000 1.072 279 H CA 0.002 55.727 56.048 -0.539 0.000 1.202 279 H CB 0.913 30.131 29.762 -0.907 0.000 1.535 279 H HN -0.130 nan 8.280 nan 0.000 0.522 280 V N -1.471 118.287 119.914 -0.259 0.000 3.103 280 V HA 0.105 4.118 4.120 -0.177 0.000 0.229 280 V C -0.867 175.267 176.094 0.067 0.000 1.304 280 V CA 0.097 62.292 62.300 -0.176 0.000 1.298 280 V CB 0.715 32.260 31.823 -0.462 0.000 1.093 280 V HN 0.188 nan 8.190 nan 0.000 0.489 281 Y N 4.376 124.653 120.300 -0.038 0.000 2.426 281 Y HA 0.617 5.059 4.550 -0.179 0.000 0.325 281 Y C -0.362 175.587 175.900 0.082 0.000 0.989 281 Y CA -1.308 56.838 58.100 0.076 0.000 1.284 281 Y CB 0.638 39.174 38.460 0.126 0.000 1.104 281 Y HN 0.496 nan 8.280 nan 0.000 0.481 282 N N 1.081 119.676 118.700 -0.175 0.000 3.039 282 N HA 0.168 4.802 4.740 -0.177 0.000 0.257 282 N C -0.354 175.017 175.510 -0.231 0.000 1.497 282 N CA -0.758 52.133 53.050 -0.266 0.000 0.861 282 N CB 1.390 39.660 38.487 -0.362 0.000 1.479 282 N HN 0.222 nan 8.380 nan 0.000 0.547 283 S N -0.059 115.491 115.700 -0.250 0.000 2.442 283 S HA -0.107 4.257 4.470 -0.177 0.000 0.236 283 S C 1.025 175.475 174.600 -0.250 0.000 1.007 283 S CA 1.138 59.161 58.200 -0.295 0.000 0.965 283 S CB -0.345 62.721 63.200 -0.223 0.000 0.773 283 S HN 0.531 nan 8.310 nan 0.000 0.504 284 E N 0.300 120.399 120.200 -0.168 0.000 2.478 284 E HA 0.061 4.305 4.350 -0.177 0.000 0.194 284 E C 0.372 176.940 176.600 -0.053 0.000 1.045 284 E CA 0.354 56.685 56.400 -0.114 0.000 0.868 284 E CB 0.303 29.942 29.700 -0.102 0.000 0.885 284 E HN 0.223 nan 8.360 nan 0.000 0.505 285 K N 0.789 121.192 120.400 0.005 0.000 2.098 285 K HA 0.359 4.573 4.320 -0.177 0.000 0.244 285 K C -0.028 176.722 176.600 0.250 0.000 1.014 285 K CA -0.159 56.225 56.287 0.163 0.000 0.917 285 K CB 1.701 34.386 32.500 0.308 0.000 1.072 285 K HN -0.157 nan 8.250 nan 0.000 0.477 286 S N 0.278 116.133 115.700 0.258 0.000 2.599 286 S HA 0.480 4.844 4.470 -0.177 0.000 0.294 286 S C 0.123 174.729 174.600 0.010 0.000 1.094 286 S CA -0.800 57.529 58.200 0.216 0.000 0.931 286 S CB 1.168 64.420 63.200 0.088 0.000 1.093 286 S HN 0.377 nan 8.310 nan 0.000 0.488 287 I N 2.177 122.640 120.570 -0.178 0.000 2.668 287 I HA 0.096 4.160 4.170 -0.177 0.000 0.285 287 I C -0.805 175.061 176.117 -0.420 0.000 1.168 287 I CA 0.203 61.023 61.300 -0.801 0.000 1.424 287 I CB 0.208 37.959 38.000 -0.414 0.000 1.377 287 I HN 0.153 nan 8.210 nan 0.000 0.560 288 V N 6.686 126.342 119.914 -0.431 0.000 2.419 288 V HA 0.729 4.742 4.120 -0.177 0.000 0.287 288 V C 0.516 176.678 176.094 0.114 0.000 1.017 288 V CA 0.235 62.527 62.300 -0.014 0.000 0.844 288 V CB 0.631 32.532 31.823 0.130 0.000 1.011 288 V HN 1.180 nan 8.190 nan 0.000 0.429 289 G N 5.317 114.173 108.800 0.094 0.000 2.715 289 G HA2 -0.189 3.665 3.960 -0.177 0.000 0.221 289 G HA3 -0.189 3.665 3.960 -0.177 0.000 0.221 289 G C -0.285 174.700 174.900 0.141 0.000 1.204 289 G CA 0.046 45.226 45.100 0.133 0.000 1.063 289 G HN 0.811 nan 8.290 nan 0.000 0.586 290 N N 1.901 120.697 118.700 0.159 0.000 2.419 290 N HA 0.249 4.883 4.740 -0.177 0.000 0.264 290 N C 1.600 177.191 175.510 0.136 0.000 1.031 290 N CA -0.111 53.016 53.050 0.128 0.000 0.951 290 N CB 0.269 38.783 38.487 0.045 0.000 1.101 290 N HN 0.757 nan 8.380 nan 0.000 0.488 291 W N 3.440 124.836 121.300 0.160 0.000 2.350 291 W HA -0.146 4.408 4.660 -0.177 0.000 0.289 291 W C 1.172 177.801 176.519 0.184 0.000 1.215 291 W CA -0.027 57.404 57.345 0.142 0.000 1.236 291 W CB -1.184 28.360 29.460 0.141 0.000 1.130 291 W HN 0.658 nan 8.180 nan 0.000 0.541 292 W N 3.094 123.548 121.300 -1.410 0.000 2.342 292 W HA -0.216 4.339 4.660 -0.175 0.000 0.297 292 W C 2.064 178.245 176.519 -0.563 0.000 1.213 292 W CA 2.717 59.239 57.345 -1.372 0.000 1.251 292 W CB -0.418 28.323 29.460 -1.198 0.000 1.136 292 W HN -0.158 nan 8.180 nan 0.000 0.526 293 D N -1.380 118.933 120.400 -0.146 0.000 2.144 293 D HA -0.206 4.328 4.640 -0.177 0.000 0.200 293 D C 1.773 177.842 176.300 -0.385 0.000 0.978 293 D CA 1.507 55.371 54.000 -0.226 0.000 0.833 293 D CB -0.707 40.050 40.800 -0.071 0.000 0.961 293 D HN 0.252 nan 8.370 nan 0.000 0.470 294 Y N 1.289 121.403 120.300 -0.310 0.000 2.373 294 Y HA -0.025 4.419 4.550 -0.176 0.000 0.293 294 Y C 2.129 177.893 175.900 -0.226 0.000 1.129 294 Y CA 0.848 58.746 58.100 -0.336 0.000 1.226 294 Y CB 0.155 38.314 38.460 -0.501 0.000 1.000 294 Y HN 0.012 nan 8.280 nan 0.000 0.549 295 E N -1.510 118.665 120.200 -0.041 0.000 2.447 295 E HA 0.163 4.407 4.350 -0.177 0.000 0.204 295 E C 1.212 177.738 176.600 -0.123 0.000 0.977 295 E CA 0.404 56.853 56.400 0.082 0.000 0.950 295 E CB 0.503 30.438 29.700 0.391 0.000 0.975 295 E HN 0.409 nan 8.360 nan 0.000 0.496 296 I N -0.849 119.373 120.570 -0.579 0.000 3.669 296 I HA 0.123 4.187 4.170 -0.177 0.000 0.255 296 I C 2.256 177.845 176.117 -0.879 0.000 1.144 296 I CA 0.398 61.246 61.300 -0.754 0.000 1.447 296 I CB -0.270 37.016 38.000 -1.191 0.000 1.622 296 I HN 0.046 nan 8.210 nan 0.000 0.435 297 G N 0.965 108.890 108.800 -1.459 0.000 2.514 297 G HA2 -0.243 3.611 3.960 -0.177 0.000 0.217 297 G HA3 -0.243 3.611 3.960 -0.177 0.000 0.217 297 G C 1.577 176.180 174.900 -0.494 0.000 1.198 297 G CA 2.020 46.534 45.100 -0.977 0.000 0.780 297 G HN 0.252 nan 8.290 nan 0.000 0.565 298 T N 1.842 116.088 114.554 -0.512 0.000 2.737 298 T HA -0.022 4.222 4.350 -0.177 0.000 0.265 298 T C 0.240 174.653 174.700 -0.478 0.000 1.038 298 T CA 1.498 63.280 62.100 -0.531 0.000 1.144 298 T CB -0.778 67.589 68.868 -0.835 0.000 0.866 298 T HN 0.218 nan 8.240 nan 0.000 0.434 299 P HA -0.017 nan 4.420 nan 0.000 0.216 299 P C 1.462 178.672 177.300 -0.149 0.000 1.150 299 P CA 1.110 64.108 63.100 -0.171 0.000 0.837 299 P CB 0.009 31.676 31.700 -0.056 0.000 0.786 300 R N -0.690 119.714 120.500 -0.160 0.000 2.092 300 R HA -0.024 4.210 4.340 -0.177 0.000 0.231 300 R C 2.261 178.534 176.300 -0.044 0.000 1.119 300 R CA 1.453 57.514 56.100 -0.065 0.000 0.970 300 R CB -0.898 29.366 30.300 -0.059 0.000 0.864 300 R HN 0.142 nan 8.270 nan 0.000 0.440 301 A N 1.002 123.753 122.820 -0.116 0.000 1.898 301 A HA -0.109 4.104 4.320 -0.177 0.000 0.216 301 A C 2.104 179.640 177.584 -0.080 0.000 1.181 301 A CA 1.077 53.069 52.037 -0.074 0.000 0.620 301 A CB -0.386 18.574 19.000 -0.067 0.000 0.819 301 A HN 0.167 nan 8.150 nan 0.000 0.442 302 I N -0.019 120.425 120.570 -0.210 0.000 2.202 302 I HA -0.254 3.810 4.170 -0.177 0.000 0.242 302 I C 2.187 178.258 176.117 -0.077 0.000 1.091 302 I CA 1.143 62.322 61.300 -0.202 0.000 1.368 302 I CB -0.481 37.337 38.000 -0.303 0.000 1.058 302 I HN 0.300 nan 8.210 nan 0.000 0.410 303 N N 1.274 119.948 118.700 -0.042 0.000 2.043 303 N HA -0.183 4.450 4.740 -0.177 0.000 0.193 303 N C 1.567 177.140 175.510 0.105 0.000 1.037 303 N CA 1.485 54.546 53.050 0.018 0.000 0.851 303 N CB -0.674 37.827 38.487 0.022 0.000 1.027 303 N HN 0.323 nan 8.380 nan 0.000 0.422 304 N N 0.036 118.828 118.700 0.152 0.000 2.166 304 N HA -0.059 4.575 4.740 -0.177 0.000 0.186 304 N C 1.642 177.228 175.510 0.127 0.000 1.019 304 N CA 1.043 54.213 53.050 0.200 0.000 0.856 304 N CB -0.770 37.805 38.487 0.146 0.000 0.993 304 N HN 0.263 nan 8.380 nan 0.000 0.426 305 T N 1.543 116.144 114.554 0.079 0.000 2.708 305 T HA 0.017 4.260 4.350 -0.177 0.000 0.266 305 T C 2.059 176.814 174.700 0.093 0.000 1.037 305 T CA 0.707 62.858 62.100 0.085 0.000 1.146 305 T CB -0.246 68.664 68.868 0.070 0.000 0.865 305 T HN 0.134 nan 8.240 nan 0.000 0.435 306 L N 0.713 121.939 121.223 0.005 0.000 2.093 306 L HA -0.058 4.176 4.340 -0.177 0.000 0.208 306 L C 2.873 179.802 176.870 0.098 0.000 1.085 306 L CA 0.894 55.704 54.840 -0.051 0.000 0.755 306 L CB -0.587 41.384 42.059 -0.148 0.000 0.904 306 L HN 0.273 nan 8.230 nan 0.000 0.435 307 S N 0.277 116.056 115.700 0.133 0.000 2.356 307 S HA -0.127 4.237 4.470 -0.177 0.000 0.223 307 S C 2.009 176.728 174.600 0.199 0.000 1.032 307 S CA 1.162 59.475 58.200 0.189 0.000 1.005 307 S CB -0.163 63.216 63.200 0.299 0.000 0.867 307 S HN 0.284 nan 8.310 nan 0.000 0.449 308 L N 0.311 121.649 121.223 0.191 0.000 2.093 308 L HA 0.074 4.308 4.340 -0.177 0.000 0.208 308 L C 1.976 178.990 176.870 0.240 0.000 1.085 308 L CA 1.084 56.035 54.840 0.184 0.000 0.755 308 L CB -0.252 41.897 42.059 0.150 0.000 0.904 308 L HN 0.346 nan 8.230 nan 0.000 0.435 309 M N -0.083 119.701 119.600 0.307 0.000 2.738 309 M HA 0.054 4.428 4.480 -0.177 0.000 0.295 309 M C 1.396 177.998 176.300 0.503 0.000 1.266 309 M CA -0.010 55.571 55.300 0.468 0.000 0.985 309 M CB 0.307 33.230 32.600 0.538 0.000 1.365 309 M HN 0.138 nan 8.290 nan 0.000 0.492 310 K N 0.028 120.618 120.400 0.317 0.000 2.280 310 K HA -0.120 4.094 4.320 -0.177 0.000 0.202 310 K C 0.687 177.395 176.600 0.180 0.000 1.047 310 K CA 1.224 57.669 56.287 0.264 0.000 0.942 310 K CB -0.139 32.462 32.500 0.167 0.000 0.739 310 K HN 0.450 nan 8.250 nan 0.000 0.457 311 E N -0.165 120.064 120.200 0.049 0.000 2.489 311 E HA -0.044 4.199 4.350 -0.177 0.000 0.193 311 E C 0.158 176.549 176.600 -0.350 0.000 1.057 311 E CA 0.307 56.605 56.400 -0.170 0.000 0.866 311 E CB 0.092 29.612 29.700 -0.300 0.000 0.916 311 E HN 0.469 nan 8.360 nan 0.000 0.500 312 Y N -1.408 118.920 120.300 0.047 0.000 2.453 312 Y HA 0.241 4.783 4.550 -0.013 0.000 0.247 312 Y C 0.126 175.864 175.900 -0.269 0.000 1.124 312 Y CA -0.282 57.740 58.100 -0.131 0.000 1.243 312 Y CB 0.673 38.994 38.460 -0.232 0.000 1.213 312 Y HN -0.119 nan 8.280 nan 0.000 0.523 313 F N -0.240 119.814 119.950 0.174 0.000 2.561 313 F HA 0.485 4.921 4.527 -0.151 0.000 0.321 313 F C 0.549 176.400 175.800 0.085 0.000 1.065 313 F CA -1.480 56.607 58.000 0.146 0.000 0.934 313 F CB 1.422 40.526 39.000 0.173 0.000 1.215 313 F HN -0.281 nan 8.300 nan 0.000 0.471 314 S N 0.026 115.885 115.700 0.266 0.000 2.652 314 S HA 0.220 4.584 4.470 -0.177 0.000 0.270 314 S C 0.462 175.132 174.600 0.116 0.000 1.243 314 S CA -0.752 57.531 58.200 0.138 0.000 0.999 314 S CB 1.125 64.375 63.200 0.083 0.000 0.973 314 S HN 0.606 nan 8.310 nan 0.000 0.544 315 D N 0.577 121.013 120.400 0.060 0.000 2.178 315 D HA -0.111 4.423 4.640 -0.177 0.000 0.201 315 D C 1.627 177.921 176.300 -0.009 0.000 0.980 315 D CA 1.237 55.252 54.000 0.024 0.000 0.842 315 D CB -0.148 40.655 40.800 0.005 0.000 0.948 315 D HN 0.856 nan 8.370 nan 0.000 0.472 316 E N 0.790 120.982 120.200 -0.013 0.000 2.106 316 E HA -0.153 4.090 4.350 -0.177 0.000 0.192 316 E C 1.661 178.196 176.600 -0.108 0.000 0.984 316 E CA 0.738 57.106 56.400 -0.054 0.000 0.806 316 E CB 0.222 29.895 29.700 -0.045 0.000 0.750 316 E HN 0.295 nan 8.360 nan 0.000 0.458 317 E N 0.271 120.430 120.200 -0.068 0.000 2.107 317 E HA -0.144 4.100 4.350 -0.177 0.000 0.191 317 E C 2.194 178.668 176.600 -0.209 0.000 0.982 317 E CA 0.886 57.180 56.400 -0.176 0.000 0.809 317 E CB -0.013 29.781 29.700 0.157 0.000 0.756 317 E HN 0.358 nan 8.360 nan 0.000 0.459 318 I N 1.366 121.916 120.570 -0.033 0.000 2.226 318 I HA -0.287 3.777 4.170 -0.177 0.000 0.245 318 I C 2.615 178.692 176.117 -0.067 0.000 1.100 318 I CA 1.160 62.439 61.300 -0.035 0.000 1.374 318 I CB -0.167 37.828 38.000 -0.007 0.000 1.057 318 I HN 0.024 nan 8.210 nan 0.000 0.413 319 K N 1.391 121.736 120.400 -0.092 0.000 2.057 319 K HA -0.227 3.986 4.320 -0.177 0.000 0.206 319 K C 2.284 178.813 176.600 -0.117 0.000 1.050 319 K CA 1.313 57.545 56.287 -0.092 0.000 0.935 319 K CB -0.038 32.409 32.500 -0.089 0.000 0.715 319 K HN 0.100 nan 8.250 nan 0.000 0.439 320 K N -0.074 120.196 120.400 -0.217 0.000 2.032 320 K HA -0.187 4.027 4.320 -0.177 0.000 0.209 320 K C 1.647 178.114 176.600 -0.221 0.000 1.048 320 K CA 1.575 57.682 56.287 -0.300 0.000 0.927 320 K CB -0.165 31.993 32.500 -0.570 0.000 0.712 320 K HN 0.196 nan 8.250 nan 0.000 0.441 321 Y N 0.661 120.923 120.300 -0.063 0.000 2.561 321 Y HA -0.040 4.397 4.550 -0.188 0.000 0.291 321 Y C 2.123 178.025 175.900 0.003 0.000 1.141 321 Y CA 1.253 59.346 58.100 -0.013 0.000 1.303 321 Y CB -0.164 38.248 38.460 -0.080 0.000 1.015 321 Y HN 0.273 nan 8.280 nan 0.000 0.547 322 T N -5.249 109.357 114.554 0.087 0.000 3.054 322 T HA 0.071 4.315 4.350 -0.177 0.000 0.255 322 T C 1.165 175.875 174.700 0.017 0.000 1.035 322 T CA 0.129 62.256 62.100 0.045 0.000 0.941 322 T CB 0.055 68.924 68.868 0.001 0.000 1.026 322 T HN -0.036 nan 8.240 nan 0.000 0.533 323 D N 1.737 122.140 120.400 0.004 0.000 2.123 323 D HA -0.088 4.446 4.640 -0.177 0.000 0.196 323 D C 2.180 178.450 176.300 -0.050 0.000 0.992 323 D CA 0.802 54.784 54.000 -0.030 0.000 0.833 323 D CB -0.456 40.324 40.800 -0.033 0.000 0.954 323 D HN 0.284 nan 8.370 nan 0.000 0.455 324 V N 0.864 120.750 119.914 -0.047 0.000 2.392 324 V HA -0.224 3.789 4.120 -0.177 0.000 0.249 324 V C 2.204 178.295 176.094 -0.005 0.000 1.059 324 V CA 1.236 63.456 62.300 -0.134 0.000 1.051 324 V CB -0.317 31.324 31.823 -0.304 0.000 0.658 324 V HN 0.170 nan 8.190 nan 0.000 0.455 325 I N -0.123 120.492 120.570 0.074 0.000 2.286 325 I HA -0.152 3.911 4.170 -0.177 0.000 0.248 325 I C 2.552 178.727 176.117 0.097 0.000 1.115 325 I CA 1.500 62.890 61.300 0.149 0.000 1.392 325 I CB -0.475 37.582 38.000 0.095 0.000 1.065 325 I HN 0.326 nan 8.210 nan 0.000 0.418 326 E N 0.776 120.985 120.200 0.016 0.000 2.208 326 E HA -0.184 4.060 4.350 -0.177 0.000 0.193 326 E C 1.989 178.557 176.600 -0.053 0.000 0.988 326 E CA 0.677 57.066 56.400 -0.018 0.000 0.828 326 E CB -0.266 29.407 29.700 -0.044 0.000 0.763 326 E HN 0.353 nan 8.360 nan 0.000 0.478 327 K N 0.356 120.684 120.400 -0.119 0.000 2.031 327 K HA -0.069 4.145 4.320 -0.177 0.000 0.205 327 K C 1.822 178.266 176.600 -0.261 0.000 1.049 327 K CA 0.846 56.977 56.287 -0.261 0.000 0.939 327 K CB -0.186 32.043 32.500 -0.453 0.000 0.717 327 K HN 0.067 nan 8.250 nan 0.000 0.438 328 F N 0.406 120.368 119.950 0.020 0.000 2.416 328 F HA 0.015 4.435 4.527 -0.179 0.000 0.296 328 F C 1.096 176.954 175.800 0.098 0.000 1.099 328 F CA 0.359 58.411 58.000 0.086 0.000 1.427 328 F CB 0.424 39.531 39.000 0.178 0.000 1.079 328 F HN -0.280 nan 8.300 nan 0.000 0.536 329 V N 1.853 121.902 119.914 0.225 0.000 2.405 329 V HA 0.180 4.194 4.120 -0.177 0.000 0.253 329 V C -1.792 174.319 176.094 0.027 0.000 0.963 329 V CA -0.814 61.567 62.300 0.134 0.000 1.003 329 V CB 0.701 32.628 31.823 0.173 0.000 1.251 329 V HN -0.058 nan 8.190 nan 0.000 0.520 330 P HA 0.054 nan 4.420 nan 0.000 0.230 330 P C 0.155 177.424 177.300 -0.053 0.000 1.168 330 P CA 0.771 63.849 63.100 -0.037 0.000 0.793 330 P CB 0.759 32.429 31.700 -0.049 0.000 0.851 331 D N 1.107 121.468 120.400 -0.066 0.000 2.414 331 D HA 0.159 4.693 4.640 -0.177 0.000 0.232 331 D C -1.646 174.577 176.300 -0.128 0.000 1.070 331 D CA -2.802 51.157 54.000 -0.068 0.000 0.839 331 D CB 1.348 42.125 40.800 -0.039 0.000 1.079 331 D HN -0.049 nan 8.370 nan 0.000 0.521 332 P HA -0.057 nan 4.420 nan 0.000 0.239 332 P C 0.220 177.384 177.300 -0.226 0.000 1.184 332 P CA 0.741 63.735 63.100 -0.177 0.000 0.760 332 P CB 0.450 32.088 31.700 -0.104 0.000 0.884 333 E N -1.531 118.554 120.200 -0.192 0.000 2.473 333 E HA 0.063 4.307 4.350 -0.177 0.000 0.204 333 E C -0.147 176.092 176.600 -0.600 0.000 0.994 333 E CA 0.107 56.321 56.400 -0.309 0.000 0.945 333 E CB 0.181 29.747 29.700 -0.223 0.000 0.990 333 E HN 0.492 nan 8.360 nan 0.000 0.493 334 H N -1.517 117.329 119.070 -0.374 0.000 2.928 334 H HA 0.429 4.878 4.556 -0.177 0.000 0.371 334 H C -1.167 173.770 175.328 -0.652 0.000 1.186 334 H CA -0.621 55.158 56.048 -0.449 0.000 1.134 334 H CB 1.134 30.727 29.762 -0.281 0.000 1.824 334 H HN -0.156 nan 8.280 nan 0.000 0.554 335 F N -0.026 119.560 119.950 -0.607 0.000 2.594 335 F HA 0.462 4.882 4.527 -0.178 0.000 0.335 335 F C 0.712 176.171 175.800 -0.569 0.000 1.058 335 F CA -0.919 56.700 58.000 -0.635 0.000 0.981 335 F CB 1.311 39.688 39.000 -1.038 0.000 1.289 335 F HN 0.489 nan 8.300 nan 0.000 0.490 336 R N 0.345 120.831 120.500 -0.022 0.000 3.641 336 R HA -0.254 3.980 4.340 -0.177 0.000 0.286 336 R C 1.317 177.621 176.300 0.007 0.000 1.153 336 R CA 0.918 57.015 56.100 -0.005 0.000 0.775 336 R CB -1.087 29.135 30.300 -0.130 0.000 1.215 336 R HN 0.682 nan 8.270 nan 0.000 0.474 337 K N 0.918 121.332 120.400 0.023 0.000 2.209 337 K HA -0.096 4.118 4.320 -0.177 0.000 0.204 337 K C 1.716 178.319 176.600 0.005 0.000 1.048 337 K CA 1.844 58.120 56.287 -0.018 0.000 0.940 337 K CB 0.089 32.569 32.500 -0.033 0.000 0.729 337 K HN 0.409 nan 8.250 nan 0.000 0.451 338 T N -1.827 112.768 114.554 0.069 0.000 3.107 338 T HA 0.032 4.275 4.350 -0.177 0.000 0.249 338 T C 0.789 175.522 174.700 0.055 0.000 1.096 338 T CA 0.155 62.290 62.100 0.058 0.000 1.012 338 T CB -0.263 68.670 68.868 0.109 0.000 0.977 338 T HN 0.282 nan 8.240 nan 0.000 0.527 339 T N -1.421 113.163 114.554 0.050 0.000 2.893 339 T HA 0.392 4.636 4.350 -0.177 0.000 0.279 339 T C 0.040 174.747 174.700 0.011 0.000 0.991 339 T CA -0.747 61.375 62.100 0.037 0.000 0.950 339 T CB 1.209 70.104 68.868 0.045 0.000 1.223 339 T HN -0.092 nan 8.240 nan 0.000 0.585 340 D N 0.958 121.364 120.400 0.009 0.000 2.395 340 D HA 0.170 4.704 4.640 -0.177 0.000 0.226 340 D C -0.233 176.066 176.300 -0.002 0.000 1.146 340 D CA 0.153 54.153 54.000 -0.000 0.000 0.830 340 D CB -0.411 40.390 40.800 0.002 0.000 0.958 340 D HN 0.720 nan 8.370 nan 0.000 0.501 341 N N -1.004 117.696 118.700 0.000 0.000 2.926 341 N HA 0.178 4.811 4.740 -0.177 0.000 0.201 341 N C -3.160 172.363 175.510 0.021 0.000 1.419 341 N CA -0.886 52.167 53.050 0.005 0.000 0.838 341 N CB 0.588 39.075 38.487 0.001 0.000 1.534 341 N HN -0.222 nan 8.380 nan 0.000 0.569 342 P HA 0.403 nan 4.420 nan 0.000 0.273 342 P C -0.855 176.515 177.300 0.117 0.000 1.250 342 P CA -0.242 62.858 63.100 -0.001 0.000 0.793 342 P CB 0.355 32.017 31.700 -0.063 0.000 1.011 343 F N -2.465 117.489 119.950 0.006 0.000 2.631 343 F HA 0.587 5.008 4.527 -0.177 0.000 0.308 343 F C -0.653 175.184 175.800 0.062 0.000 1.097 343 F CA -1.632 56.377 58.000 0.015 0.000 0.952 343 F CB 1.383 40.330 39.000 -0.088 0.000 1.307 343 F HN 0.023 nan 8.300 nan 0.000 0.450 344 K N 2.464 122.988 120.400 0.206 0.000 2.339 344 K HA 0.649 4.863 4.320 -0.177 0.000 0.286 344 K C -0.360 176.285 176.600 0.075 0.000 1.050 344 K CA -0.277 55.947 56.287 -0.105 0.000 0.956 344 K CB 0.816 33.259 32.500 -0.095 0.000 0.990 344 K HN 0.966 nan 8.250 nan 0.000 0.475 345 A N 5.669 128.415 122.820 -0.123 0.000 2.409 345 A HA 0.450 4.664 4.320 -0.177 0.000 0.267 345 A C -0.614 177.026 177.584 0.092 0.000 1.127 345 A CA -0.323 51.779 52.037 0.108 0.000 0.795 345 A CB 0.053 18.998 19.000 -0.092 0.000 1.061 345 A HN 0.773 nan 8.150 nan 0.000 0.502 346 L N 1.443 122.776 121.223 0.183 0.000 2.502 346 L HA 0.689 4.923 4.340 -0.177 0.000 0.253 346 L C 1.184 178.129 176.870 0.124 0.000 1.070 346 L CA -0.309 54.588 54.840 0.095 0.000 0.871 346 L CB 1.523 43.603 42.059 0.034 0.000 1.487 346 L HN 1.160 nan 8.230 nan 0.000 0.408 347 G N 0.474 109.321 108.800 0.078 0.000 2.627 347 G HA2 -0.321 3.533 3.960 -0.177 0.000 0.312 347 G HA3 -0.321 3.533 3.960 -0.177 0.000 0.312 347 G C 0.872 175.859 174.900 0.145 0.000 1.299 347 G CA 0.667 45.840 45.100 0.121 0.000 0.989 347 G HN 1.111 nan 8.290 nan 0.000 0.547 348 G N -0.276 108.635 108.800 0.186 0.000 2.446 348 G HA2 -0.234 3.620 3.960 -0.177 0.000 0.217 348 G HA3 -0.234 3.620 3.960 -0.177 0.000 0.217 348 G C 1.596 176.654 174.900 0.264 0.000 1.168 348 G CA 1.629 46.841 45.100 0.187 0.000 0.771 348 G HN 0.822 nan 8.290 nan 0.000 0.551 349 N N -0.208 118.705 118.700 0.355 0.000 2.149 349 N HA -0.101 4.532 4.740 -0.177 0.000 0.188 349 N C 2.026 177.854 175.510 0.531 0.000 1.019 349 N CA 0.809 54.139 53.050 0.468 0.000 0.857 349 N CB -0.146 38.696 38.487 0.592 0.000 0.997 349 N HN 0.237 nan 8.380 nan 0.000 0.426 350 L N 0.802 122.248 121.223 0.371 0.000 2.131 350 L HA -0.067 4.166 4.340 -0.177 0.000 0.210 350 L C 1.831 178.810 176.870 0.182 0.000 1.092 350 L CA 1.250 56.234 54.840 0.239 0.000 0.759 350 L CB -0.302 41.830 42.059 0.122 0.000 0.903 350 L HN -0.022 nan 8.230 nan 0.000 0.435 351 V N -0.448 119.569 119.914 0.171 0.000 2.358 351 V HA -0.236 3.777 4.120 -0.177 0.000 0.246 351 V C 2.209 178.400 176.094 0.163 0.000 1.047 351 V CA 1.837 64.218 62.300 0.135 0.000 1.035 351 V CB -0.676 31.215 31.823 0.114 0.000 0.658 351 V HN 0.429 nan 8.190 nan 0.000 0.452 352 D N -0.576 119.955 120.400 0.219 0.000 2.178 352 D HA -0.165 4.369 4.640 -0.177 0.000 0.202 352 D C 1.997 178.443 176.300 0.243 0.000 0.974 352 D CA 1.107 55.233 54.000 0.211 0.000 0.841 352 D CB -0.124 40.802 40.800 0.210 0.000 0.953 352 D HN 0.368 nan 8.370 nan 0.000 0.478 353 M N 0.438 120.244 119.600 0.342 0.000 2.202 353 M HA -0.051 4.323 4.480 -0.177 0.000 0.262 353 M C 1.845 178.193 176.300 0.079 0.000 1.063 353 M CA 1.681 57.119 55.300 0.230 0.000 1.097 353 M CB -0.600 32.003 32.600 0.004 0.000 1.382 353 M HN -0.036 nan 8.290 nan 0.000 0.413 354 G N -0.304 108.538 108.800 0.070 0.000 2.404 354 G HA2 -0.170 3.684 3.960 -0.177 0.000 0.215 354 G HA3 -0.170 3.684 3.960 -0.177 0.000 0.215 354 G C 1.654 176.535 174.900 -0.032 0.000 1.174 354 G CA 0.457 45.565 45.100 0.013 0.000 0.780 354 G HN 0.500 nan 8.290 nan 0.000 0.537 355 R N -0.166 120.344 120.500 0.015 0.000 2.285 355 R HA 0.058 4.291 4.340 -0.177 0.000 0.213 355 R C 2.201 178.478 176.300 -0.038 0.000 1.068 355 R CA 0.464 56.555 56.100 -0.016 0.000 1.004 355 R CB -0.091 30.291 30.300 0.138 0.000 0.873 355 R HN 0.353 nan 8.270 nan 0.000 0.467 356 V N 0.498 120.409 119.914 -0.004 0.000 2.403 356 V HA -0.097 3.917 4.120 -0.177 0.000 0.239 356 V C 1.875 177.947 176.094 -0.036 0.000 1.041 356 V CA 1.299 63.596 62.300 -0.004 0.000 1.051 356 V CB -0.085 31.775 31.823 0.062 0.000 0.704 356 V HN 0.164 nan 8.190 nan 0.000 0.472 357 K N -0.208 120.172 120.400 -0.033 0.000 2.243 357 K HA 0.029 4.243 4.320 -0.177 0.000 0.201 357 K C 1.965 178.518 176.600 -0.080 0.000 1.051 357 K CA 0.675 56.931 56.287 -0.051 0.000 0.970 357 K CB 0.023 32.494 32.500 -0.047 0.000 0.755 357 K HN 0.250 nan 8.250 nan 0.000 0.465 358 V N 1.900 121.751 119.914 -0.105 0.000 2.379 358 V HA -0.213 3.800 4.120 -0.177 0.000 0.245 358 V C 2.130 178.112 176.094 -0.186 0.000 1.044 358 V CA 1.323 63.545 62.300 -0.129 0.000 1.036 358 V CB -0.286 31.449 31.823 -0.147 0.000 0.664 358 V HN 0.236 nan 8.190 nan 0.000 0.453 359 I N 0.732 121.136 120.570 -0.276 0.000 2.286 359 I HA -0.127 3.937 4.170 -0.177 0.000 0.245 359 I C 2.707 178.724 176.117 -0.168 0.000 1.104 359 I CA 1.780 62.884 61.300 -0.326 0.000 1.397 359 I CB -1.758 35.964 38.000 -0.463 0.000 1.072 359 I HN 0.288 nan 8.210 nan 0.000 0.417 360 A N 1.174 123.922 122.820 -0.120 0.000 1.933 360 A HA -0.081 4.132 4.320 -0.177 0.000 0.218 360 A C 2.505 180.036 177.584 -0.087 0.000 1.175 360 A CA 1.788 53.778 52.037 -0.080 0.000 0.628 360 A CB -1.294 17.674 19.000 -0.053 0.000 0.814 360 A HN 0.429 nan 8.150 nan 0.000 0.444 361 G N -0.225 108.521 108.800 -0.090 0.000 2.422 361 G HA2 -0.143 3.710 3.960 -0.177 0.000 0.218 361 G HA3 -0.143 3.710 3.960 -0.177 0.000 0.218 361 G C 1.544 176.380 174.900 -0.107 0.000 1.146 361 G CA 1.021 46.068 45.100 -0.088 0.000 0.769 361 G HN 0.439 nan 8.290 nan 0.000 0.547 362 L N -0.224 120.957 121.223 -0.071 0.000 2.056 362 L HA 0.058 4.292 4.340 -0.177 0.000 0.207 362 L C 2.877 179.702 176.870 -0.076 0.000 1.078 362 L CA 0.449 55.284 54.840 -0.009 0.000 0.749 362 L CB -0.350 41.720 42.059 0.019 0.000 0.901 362 L HN 0.169 nan 8.230 nan 0.000 0.433 363 L N -0.516 120.662 121.223 -0.075 0.000 2.083 363 L HA -0.180 4.054 4.340 -0.177 0.000 0.209 363 L C 2.381 179.184 176.870 -0.112 0.000 1.083 363 L CA 1.297 56.100 54.840 -0.063 0.000 0.752 363 L CB -0.319 41.713 42.059 -0.045 0.000 0.899 363 L HN 0.201 nan 8.230 nan 0.000 0.433 364 R N -0.017 120.395 120.500 -0.147 0.000 2.317 364 R HA 0.057 4.290 4.340 -0.177 0.000 0.208 364 R C 0.050 176.182 176.300 -0.280 0.000 0.914 364 R CA -0.097 55.903 56.100 -0.167 0.000 1.060 364 R CB 0.137 30.362 30.300 -0.125 0.000 1.015 364 R HN 0.134 nan 8.270 nan 0.000 0.498 365 K N 1.485 121.595 120.400 -0.484 0.000 3.077 365 K HA -0.180 4.034 4.320 -0.177 0.000 0.264 365 K C -0.723 175.520 176.600 -0.595 0.000 1.008 365 K CA 0.765 56.435 56.287 -1.028 0.000 0.740 365 K CB -1.037 30.956 32.500 -0.845 0.000 1.273 365 K HN 0.182 nan 8.250 nan 0.000 0.477 366 D N 0.931 121.132 120.400 -0.331 0.000 2.454 366 D HA 0.101 4.635 4.640 -0.177 0.000 0.225 366 D C 0.581 176.855 176.300 -0.044 0.000 1.081 366 D CA -0.387 53.526 54.000 -0.145 0.000 0.864 366 D CB 0.843 41.578 40.800 -0.108 0.000 1.040 366 D HN 0.018 nan 8.370 nan 0.000 0.517 367 D N 1.847 122.262 120.400 0.026 0.000 2.123 367 D HA -0.186 4.348 4.640 -0.177 0.000 0.196 367 D C 1.565 177.885 176.300 0.033 0.000 0.992 367 D CA 0.803 54.853 54.000 0.083 0.000 0.833 367 D CB 0.287 41.146 40.800 0.099 0.000 0.954 367 D HN 0.501 nan 8.370 nan 0.000 0.455 368 Q N 0.904 120.709 119.800 0.008 0.000 2.124 368 Q HA -0.179 4.055 4.340 -0.177 0.000 0.202 368 Q C 1.953 177.946 176.000 -0.012 0.000 0.977 368 Q CA 1.272 57.073 55.803 -0.003 0.000 0.850 368 Q CB -0.034 28.696 28.738 -0.012 0.000 0.901 368 Q HN 0.451 nan 8.270 nan 0.000 0.429 369 E N -0.249 119.938 120.200 -0.022 0.000 2.072 369 E HA -0.137 4.106 4.350 -0.177 0.000 0.191 369 E C 2.151 178.737 176.600 -0.024 0.000 0.985 369 E CA 0.939 57.320 56.400 -0.031 0.000 0.801 369 E CB -0.098 29.575 29.700 -0.045 0.000 0.750 369 E HN 0.407 nan 8.360 nan 0.000 0.452 370 I N 1.103 121.668 120.570 -0.009 0.000 2.202 370 I HA -0.267 3.797 4.170 -0.177 0.000 0.242 370 I C 2.749 178.869 176.117 0.005 0.000 1.091 370 I CA 1.338 62.639 61.300 0.001 0.000 1.368 370 I CB -0.432 37.590 38.000 0.036 0.000 1.058 370 I HN 0.220 nan 8.210 nan 0.000 0.410 371 S N 0.689 116.396 115.700 0.012 0.000 2.355 371 S HA -0.193 4.171 4.470 -0.177 0.000 0.222 371 S C 2.187 176.790 174.600 0.005 0.000 1.031 371 S CA 1.333 59.540 58.200 0.011 0.000 0.993 371 S CB -0.938 62.270 63.200 0.013 0.000 0.859 371 S HN 0.547 nan 8.310 nan 0.000 0.453 372 S N 1.410 117.108 115.700 -0.003 0.000 2.399 372 S HA -0.109 4.255 4.470 -0.177 0.000 0.231 372 S C 1.872 176.463 174.600 -0.015 0.000 1.022 372 S CA 1.506 59.700 58.200 -0.010 0.000 0.983 372 S CB -1.487 61.703 63.200 -0.017 0.000 0.803 372 S HN 0.592 nan 8.310 nan 0.000 0.480 373 T N 2.629 117.171 114.554 -0.019 0.000 2.812 373 T HA 0.209 4.453 4.350 -0.177 0.000 0.264 373 T C 1.738 176.436 174.700 -0.004 0.000 1.042 373 T CA 1.270 63.354 62.100 -0.026 0.000 1.140 373 T CB -0.415 68.432 68.868 -0.035 0.000 0.870 373 T HN 0.388 nan 8.240 nan 0.000 0.445 374 I N 0.898 121.473 120.570 0.010 0.000 2.286 374 I HA -0.171 3.893 4.170 -0.177 0.000 0.248 374 I C 2.773 178.921 176.117 0.051 0.000 1.115 374 I CA 1.085 62.408 61.300 0.037 0.000 1.392 374 I CB -0.281 37.742 38.000 0.038 0.000 1.065 374 I HN 0.088 nan 8.210 nan 0.000 0.418 375 R N 0.827 121.346 120.500 0.033 0.000 2.083 375 R HA -0.184 4.050 4.340 -0.177 0.000 0.237 375 R C 2.491 178.812 176.300 0.036 0.000 1.137 375 R CA 2.100 58.222 56.100 0.036 0.000 0.951 375 R CB -0.641 29.670 30.300 0.018 0.000 0.851 375 R HN 0.196 nan 8.270 nan 0.000 0.434 376 S N -0.421 115.285 115.700 0.010 0.000 2.368 376 S HA -0.034 4.330 4.470 -0.177 0.000 0.224 376 S C 1.858 176.464 174.600 0.010 0.000 1.029 376 S CA 1.127 59.322 58.200 -0.009 0.000 0.988 376 S CB -0.236 62.934 63.200 -0.050 0.000 0.838 376 S HN 0.323 nan 8.310 nan 0.000 0.462 377 I N 2.129 122.715 120.570 0.027 0.000 2.264 377 I HA -0.149 3.915 4.170 -0.177 0.000 0.248 377 I C 2.193 178.345 176.117 0.057 0.000 1.111 377 I CA 1.397 62.719 61.300 0.038 0.000 1.382 377 I CB -1.526 36.511 38.000 0.061 0.000 1.060 377 I HN 0.492 nan 8.210 nan 0.000 0.418 378 E N 0.481 120.771 120.200 0.149 0.000 2.331 378 E HA -0.244 4.000 4.350 -0.177 0.000 0.199 378 E C 1.957 178.701 176.600 0.239 0.000 1.008 378 E CA 0.623 57.207 56.400 0.306 0.000 0.843 378 E CB -0.181 29.676 29.700 0.261 0.000 0.761 378 E HN 0.638 nan 8.360 nan 0.000 0.507 379 Q N 0.284 120.148 119.800 0.107 0.000 2.291 379 Q HA -0.105 4.129 4.340 -0.177 0.000 0.206 379 Q C 2.280 178.329 176.000 0.082 0.000 0.976 379 Q CA 0.747 56.602 55.803 0.086 0.000 0.875 379 Q CB -0.080 28.680 28.738 0.035 0.000 0.927 379 Q HN 0.156 nan 8.270 nan 0.000 0.450 380 V N 0.105 120.013 119.914 -0.011 0.000 2.867 380 V HA -0.187 3.827 4.120 -0.177 0.000 0.260 380 V C 1.045 177.221 176.094 0.136 0.000 1.099 380 V CA 1.351 63.635 62.300 -0.028 0.000 1.122 380 V CB -0.328 31.394 31.823 -0.168 0.000 0.708 380 V HN 0.276 nan 8.190 nan 0.000 0.490 381 F N 0.457 120.626 119.950 0.366 0.000 2.789 381 F HA 0.265 4.685 4.527 -0.178 0.000 0.300 381 F C 1.318 177.271 175.800 0.255 0.000 1.132 381 F CA 0.023 58.228 58.000 0.342 0.000 1.404 381 F CB -0.225 38.843 39.000 0.113 0.000 1.114 381 F HN 0.048 nan 8.300 nan 0.000 0.584 382 K N 1.190 121.795 120.400 0.341 0.000 2.249 382 K HA 0.313 4.527 4.320 -0.177 0.000 0.280 382 K C -0.581 176.144 176.600 0.208 0.000 1.033 382 K CA -0.900 55.519 56.287 0.219 0.000 0.946 382 K CB 1.493 34.074 32.500 0.135 0.000 1.005 382 K HN -0.083 nan 8.250 nan 0.000 0.469 383 L N 4.154 125.464 121.223 0.145 0.000 2.331 383 L HA 0.161 4.395 4.340 -0.177 0.000 0.278 383 L C -0.509 176.353 176.870 -0.012 0.000 1.106 383 L CA -0.147 54.757 54.840 0.107 0.000 0.824 383 L CB 1.038 43.143 42.059 0.077 0.000 1.142 383 L HN 0.447 nan 8.230 nan 0.000 0.443 384 V N 1.548 121.369 119.914 -0.155 0.000 2.994 384 V HA 0.718 4.731 4.120 -0.177 0.000 0.318 384 V C -0.259 175.540 176.094 -0.493 0.000 1.085 384 V CA -0.096 62.019 62.300 -0.308 0.000 0.998 384 V CB 1.853 33.439 31.823 -0.394 0.000 1.063 384 V HN 0.874 nan 8.190 nan 0.000 0.447 385 D N -0.404 119.811 120.400 -0.308 0.000 2.503 385 D HA 0.311 4.845 4.640 -0.177 0.000 0.218 385 D C 0.224 176.558 176.300 0.057 0.000 1.183 385 D CA -0.023 53.911 54.000 -0.109 0.000 0.827 385 D CB 0.456 41.267 40.800 0.018 0.000 1.034 385 D HN 0.722 nan 8.370 nan 0.000 0.510 386 Q N -0.299 119.459 119.800 -0.070 0.000 2.594 386 Q HA 0.437 4.670 4.340 -0.177 0.000 0.278 386 Q C -0.156 175.863 176.000 0.031 0.000 0.961 386 Q CA -0.242 55.622 55.803 0.101 0.000 0.844 386 Q CB 1.548 30.324 28.738 0.064 0.000 1.475 386 Q HN 0.233 nan 8.270 nan 0.000 0.389 387 G N 1.633 110.493 108.800 0.099 0.000 2.593 387 G HA2 -0.246 3.608 3.960 -0.177 0.000 0.237 387 G HA3 -0.246 3.608 3.960 -0.177 0.000 0.237 387 G C -0.986 173.916 174.900 0.005 0.000 1.312 387 G CA 0.020 45.136 45.100 0.028 0.000 0.896 387 G HN 0.643 nan 8.290 nan 0.000 0.574 388 E N 0.624 120.773 120.200 -0.086 0.000 2.331 388 E HA 0.520 4.764 4.350 -0.177 0.000 0.272 388 E C 0.697 177.128 176.600 -0.281 0.000 1.036 388 E CA 0.333 56.612 56.400 -0.201 0.000 0.864 388 E CB 1.206 30.790 29.700 -0.193 0.000 1.035 388 E HN 1.928 nan 8.360 nan 0.000 0.408 389 G N 1.342 109.824 108.800 -0.529 0.000 2.316 389 G HA2 -0.071 3.782 3.960 -0.177 0.000 0.349 389 G HA3 -0.071 3.782 3.960 -0.177 0.000 0.349 389 G C -1.438 173.189 174.900 -0.455 0.000 1.274 389 G CA -1.166 43.633 45.100 -0.501 0.000 1.018 389 G HN 0.290 nan 8.290 nan 0.000 0.486 390 F N 0.469 120.406 119.950 -0.021 0.000 2.394 390 F HA 0.726 5.146 4.527 -0.178 0.000 0.340 390 F C 0.365 176.211 175.800 0.076 0.000 1.105 390 F CA -0.147 57.932 58.000 0.131 0.000 1.124 390 F CB 1.118 40.216 39.000 0.164 0.000 1.145 390 F HN 0.407 nan 8.300 nan 0.000 0.505 391 Y N 0.996 121.462 120.300 0.277 0.000 2.534 391 Y HA 0.173 4.617 4.550 -0.177 0.000 0.329 391 Y C 1.431 177.478 175.900 0.246 0.000 1.154 391 Y CA -1.023 57.197 58.100 0.200 0.000 1.192 391 Y CB 1.129 39.665 38.460 0.128 0.000 1.275 391 Y HN 0.595 nan 8.280 nan 0.000 0.491 392 Q N 0.175 120.175 119.800 0.333 0.000 2.291 392 Q HA -0.174 4.060 4.340 -0.177 0.000 0.206 392 Q C 0.176 176.352 176.000 0.293 0.000 0.976 392 Q CA 1.977 57.940 55.803 0.268 0.000 0.875 392 Q CB -0.327 28.516 28.738 0.174 0.000 0.927 392 Q HN 0.824 nan 8.270 nan 0.000 0.450 393 D N -0.656 119.919 120.400 0.292 0.000 2.328 393 D HA 0.137 4.671 4.640 -0.177 0.000 0.221 393 D C 1.150 177.662 176.300 0.352 0.000 1.072 393 D CA 0.681 54.822 54.000 0.235 0.000 0.850 393 D CB 0.302 41.185 40.800 0.140 0.000 0.922 393 D HN 0.439 nan 8.370 nan 0.000 0.516 394 G N -0.413 108.638 108.800 0.419 0.000 2.213 394 G HA2 -0.271 3.583 3.960 -0.177 0.000 0.236 394 G HA3 -0.271 3.583 3.960 -0.177 0.000 0.236 394 G C 0.444 175.518 174.900 0.291 0.000 0.991 394 G CA 0.143 45.514 45.100 0.451 0.000 0.629 394 G HN 0.419 nan 8.290 nan 0.000 0.517 395 S N -0.209 115.656 115.700 0.274 0.000 2.573 395 S HA 0.470 4.833 4.470 -0.177 0.000 0.277 395 S C -0.422 174.238 174.600 0.100 0.000 1.346 395 S CA 0.351 58.548 58.200 -0.005 0.000 1.034 395 S CB 1.126 64.268 63.200 -0.097 0.000 0.879 395 S HN 0.805 nan 8.310 nan 0.000 0.528 396 Y N 2.495 122.666 120.300 -0.216 0.000 2.346 396 Y HA 0.531 4.975 4.550 -0.177 0.000 0.332 396 Y C -1.203 174.571 175.900 -0.211 0.000 0.985 396 Y CA -0.871 57.044 58.100 -0.308 0.000 1.112 396 Y CB 0.556 38.655 38.460 -0.601 0.000 1.170 396 Y HN 0.423 nan 8.280 nan 0.000 0.447 397 I N 5.801 125.950 120.570 -0.702 0.000 2.493 397 I HA 0.396 4.460 4.170 -0.177 0.000 0.298 397 I C -0.561 175.172 176.117 -0.640 0.000 0.998 397 I CA -0.373 60.659 61.300 -0.447 0.000 1.137 397 I CB 1.742 39.641 38.000 -0.170 0.000 1.310 397 I HN 0.710 nan 8.210 nan 0.000 0.445 398 D N 2.966 123.192 120.400 -0.290 0.000 2.610 398 D HA 0.313 4.847 4.640 -0.177 0.000 0.271 398 D C -0.407 175.830 176.300 -0.104 0.000 1.174 398 D CA -0.262 53.560 54.000 -0.297 0.000 0.949 398 D CB 1.514 42.064 40.800 -0.416 0.000 1.430 398 D HN 0.643 nan 8.370 nan 0.000 0.467 399 H N 0.634 119.528 119.070 -0.293 0.000 2.677 399 H HA -0.222 4.227 4.556 -0.177 0.000 0.321 399 H C 0.483 175.725 175.328 -0.143 0.000 1.171 399 H CA 0.527 56.436 56.048 -0.231 0.000 1.139 399 H CB -1.057 28.614 29.762 -0.151 0.000 1.515 399 H HN 0.545 nan 8.280 nan 0.000 0.423 400 T N -1.252 113.280 114.554 -0.036 0.000 12.892 400 T HA -0.340 3.904 4.350 -0.177 0.000 0.418 400 T C 0.887 175.575 174.700 -0.021 0.000 1.450 400 T CA 2.041 64.118 62.100 -0.038 0.000 2.382 400 T CB -0.931 67.911 68.868 -0.043 0.000 2.816 400 T HN 0.763 nan 8.240 nan 0.000 0.702 401 N N 0.457 119.152 118.700 -0.008 0.000 2.527 401 N HA 0.405 5.039 4.740 -0.177 0.000 0.279 401 N C -1.111 174.391 175.510 -0.014 0.000 1.571 401 N CA -0.208 52.837 53.050 -0.008 0.000 0.858 401 N CB -0.003 38.492 38.487 0.013 0.000 1.422 401 N HN 0.489 nan 8.380 nan 0.000 0.491 402 V N 0.539 120.443 119.914 -0.016 0.000 2.459 402 V HA 0.804 4.818 4.120 -0.177 0.000 0.295 402 V C 0.559 176.592 176.094 -0.102 0.000 1.029 402 V CA -1.225 61.037 62.300 -0.063 0.000 0.874 402 V CB 1.346 33.138 31.823 -0.052 0.000 0.985 402 V HN 0.448 nan 8.190 nan 0.000 0.438 403 A N 3.760 126.486 122.820 -0.156 0.000 2.522 403 A HA 0.415 4.628 4.320 -0.177 0.000 0.256 403 A C -0.367 177.118 177.584 -0.166 0.000 1.086 403 A CA 0.519 52.469 52.037 -0.145 0.000 0.763 403 A CB -0.393 18.522 19.000 -0.141 0.000 1.024 403 A HN 0.844 nan 8.150 nan 0.000 0.502 404 Y N 1.686 121.979 120.300 -0.012 0.000 2.830 404 Y HA 0.113 4.557 4.550 -0.176 0.000 0.248 404 Y C 1.821 177.765 175.900 0.073 0.000 1.119 404 Y CA 0.060 58.202 58.100 0.069 0.000 1.164 404 Y CB -0.105 38.433 38.460 0.130 0.000 1.237 404 Y HN 0.737 nan 8.280 nan 0.000 0.598 405 T N -1.566 113.041 114.554 0.088 0.000 2.699 405 T HA -0.193 4.050 4.350 -0.177 0.000 0.268 405 T C 2.089 176.707 174.700 -0.136 0.000 1.036 405 T CA 1.828 63.781 62.100 -0.245 0.000 1.147 405 T CB -0.319 68.295 68.868 -0.424 0.000 0.862 405 T HN 0.572 nan 8.240 nan 0.000 0.446 406 G N -0.342 108.438 108.800 -0.032 0.000 2.956 406 G HA2 0.393 4.247 3.960 -0.177 0.000 0.207 406 G HA3 0.393 4.247 3.960 -0.177 0.000 0.207 406 G C 0.945 175.850 174.900 0.008 0.000 1.162 406 G CA 0.668 45.770 45.100 0.004 0.000 0.796 406 G HN 0.616 nan 8.290 nan 0.000 0.527 407 A N -0.631 122.200 122.820 0.018 0.000 1.803 407 A HA 0.409 4.623 4.320 -0.177 0.000 0.202 407 A C 1.593 178.951 177.584 -0.376 0.000 1.802 407 A CA 0.085 52.024 52.037 -0.163 0.000 1.096 407 A CB -0.312 18.627 19.000 -0.101 0.000 1.046 407 A HN 0.092 nan 8.150 nan 0.000 0.568 408 Y N 1.296 121.404 120.300 -0.321 0.000 2.373 408 Y HA 0.067 4.511 4.550 -0.177 0.000 0.293 408 Y C 2.635 178.329 175.900 -0.343 0.000 1.129 408 Y CA 1.180 59.084 58.100 -0.326 0.000 1.226 408 Y CB -0.314 37.922 38.460 -0.373 0.000 1.000 408 Y HN 0.397 nan 8.280 nan 0.000 0.549 409 G N -0.033 108.535 108.800 -0.387 0.000 2.402 409 G HA2 -0.270 3.584 3.960 -0.177 0.000 0.216 409 G HA3 -0.270 3.584 3.960 -0.177 0.000 0.216 409 G C 1.491 176.383 174.900 -0.014 0.000 1.162 409 G CA 1.102 45.885 45.100 -0.529 0.000 0.777 409 G HN 0.300 nan 8.290 nan 0.000 0.539 410 N N 0.469 119.163 118.700 -0.010 0.000 2.069 410 N HA -0.121 4.512 4.740 -0.177 0.000 0.191 410 N C 2.284 177.738 175.510 -0.095 0.000 1.031 410 N CA 1.278 54.294 53.050 -0.057 0.000 0.852 410 N CB -0.678 37.757 38.487 -0.087 0.000 1.018 410 N HN 0.179 nan 8.380 nan 0.000 0.423 411 V N 1.302 121.148 119.914 -0.114 0.000 2.332 411 V HA -0.190 3.823 4.120 -0.177 0.000 0.248 411 V C 2.321 178.409 176.094 -0.010 0.000 1.055 411 V CA 1.210 63.471 62.300 -0.064 0.000 1.038 411 V CB -0.623 31.159 31.823 -0.069 0.000 0.651 411 V HN 0.306 nan 8.190 nan 0.000 0.450 412 L N -0.592 120.615 121.223 -0.027 0.000 1.989 412 L HA -0.218 4.015 4.340 -0.177 0.000 0.211 412 L C 2.324 179.211 176.870 0.028 0.000 1.071 412 L CA 2.131 56.967 54.840 -0.006 0.000 0.749 412 L CB -0.188 41.814 42.059 -0.096 0.000 0.890 412 L HN 0.283 nan 8.230 nan 0.000 0.431 413 I N -0.747 119.818 120.570 -0.009 0.000 2.353 413 I HA -0.268 3.796 4.170 -0.177 0.000 0.248 413 I C 2.023 178.131 176.117 -0.015 0.000 1.119 413 I CA 1.543 62.837 61.300 -0.010 0.000 1.417 413 I CB -0.071 37.778 38.000 -0.252 0.000 1.078 413 I HN 0.407 nan 8.210 nan 0.000 0.421 414 D N 0.491 120.863 120.400 -0.046 0.000 2.084 414 D HA -0.147 4.387 4.640 -0.177 0.000 0.194 414 D C 2.093 178.415 176.300 0.037 0.000 0.990 414 D CA 1.764 55.749 54.000 -0.024 0.000 0.826 414 D CB -0.376 40.397 40.800 -0.044 0.000 0.971 414 D HN 0.370 nan 8.370 nan 0.000 0.453 415 G N 0.132 108.969 108.800 0.063 0.000 2.402 415 G HA2 -0.186 3.668 3.960 -0.177 0.000 0.216 415 G HA3 -0.186 3.668 3.960 -0.177 0.000 0.216 415 G C 1.566 176.557 174.900 0.152 0.000 1.162 415 G CA 0.745 45.917 45.100 0.121 0.000 0.777 415 G HN 0.341 nan 8.290 nan 0.000 0.539 416 L N 2.001 123.306 121.223 0.136 0.000 2.093 416 L HA -0.029 4.205 4.340 -0.177 0.000 0.208 416 L C 3.092 180.064 176.870 0.169 0.000 1.085 416 L CA 2.384 57.322 54.840 0.164 0.000 0.755 416 L CB -0.571 41.604 42.059 0.193 0.000 0.904 416 L HN 0.335 nan 8.230 nan 0.000 0.435 417 S N -1.872 113.911 115.700 0.138 0.000 2.423 417 S HA -0.217 4.147 4.470 -0.177 0.000 0.231 417 S C 1.864 176.540 174.600 0.126 0.000 1.014 417 S CA 1.047 59.317 58.200 0.116 0.000 0.965 417 S CB -0.525 62.718 63.200 0.073 0.000 0.785 417 S HN 0.640 nan 8.310 nan 0.000 0.495 418 Q N 0.532 120.424 119.800 0.154 0.000 2.096 418 Q HA 0.178 4.411 4.340 -0.177 0.000 0.197 418 Q C 2.218 178.456 176.000 0.396 0.000 0.964 418 Q CA 1.127 57.051 55.803 0.202 0.000 0.838 418 Q CB -0.257 28.587 28.738 0.176 0.000 0.906 418 Q HN 0.554 nan 8.270 nan 0.000 0.444 419 L N 0.322 121.762 121.223 0.362 0.000 2.109 419 L HA -0.147 4.087 4.340 -0.177 0.000 0.207 419 L C 2.252 179.238 176.870 0.194 0.000 1.086 419 L CA 0.534 55.542 54.840 0.280 0.000 0.760 419 L CB -0.319 41.831 42.059 0.153 0.000 0.910 419 L HN 0.249 nan 8.230 nan 0.000 0.437 420 L N 0.012 121.340 121.223 0.175 0.000 2.021 420 L HA -0.229 4.005 4.340 -0.177 0.000 0.215 420 L C -0.162 176.779 176.870 0.118 0.000 1.074 420 L CA 1.839 56.762 54.840 0.138 0.000 0.760 420 L CB -1.822 40.314 42.059 0.128 0.000 0.889 420 L HN 0.238 nan 8.230 nan 0.000 0.433 421 P HA -0.130 nan 4.420 nan 0.000 0.218 421 P C 1.838 179.209 177.300 0.119 0.000 1.148 421 P CA 1.088 64.258 63.100 0.116 0.000 0.822 421 P CB 0.112 31.888 31.700 0.127 0.000 0.784 422 V N -0.585 119.418 119.914 0.150 0.000 2.302 422 V HA -0.179 3.835 4.120 -0.177 0.000 0.243 422 V C 2.330 178.464 176.094 0.066 0.000 1.036 422 V CA 1.413 63.784 62.300 0.119 0.000 1.020 422 V CB -1.008 30.889 31.823 0.123 0.000 0.657 422 V HN 0.025 nan 8.190 nan 0.000 0.453 423 I N 0.054 120.661 120.570 0.062 0.000 2.208 423 I HA -0.277 3.786 4.170 -0.177 0.000 0.245 423 I C 2.567 178.709 176.117 0.041 0.000 1.097 423 I CA 1.326 62.654 61.300 0.046 0.000 1.363 423 I CB -0.427 37.611 38.000 0.064 0.000 1.051 423 I HN 0.335 nan 8.210 nan 0.000 0.413 424 Q N 0.678 120.506 119.800 0.047 0.000 2.437 424 Q HA -0.132 4.101 4.340 -0.177 0.000 0.210 424 Q C 1.616 177.630 176.000 0.023 0.000 0.972 424 Q CA 1.164 56.985 55.803 0.030 0.000 0.903 424 Q CB -0.209 28.548 28.738 0.031 0.000 0.967 424 Q HN 0.526 nan 8.270 nan 0.000 0.486 425 K N 0.367 120.784 120.400 0.028 0.000 2.358 425 K HA 0.061 4.275 4.320 -0.177 0.000 0.197 425 K C 0.687 177.289 176.600 0.003 0.000 1.025 425 K CA 0.098 56.396 56.287 0.018 0.000 1.104 425 K CB 0.689 33.207 32.500 0.030 0.000 0.855 425 K HN 0.223 nan 8.250 nan 0.000 0.531 426 T N -1.746 112.811 114.554 0.005 0.000 2.810 426 T HA 0.195 4.439 4.350 -0.177 0.000 0.277 426 T C 0.832 175.526 174.700 -0.010 0.000 0.973 426 T CA -0.619 61.477 62.100 -0.006 0.000 0.949 426 T CB 1.067 69.939 68.868 0.007 0.000 1.075 426 T HN -0.104 nan 8.240 nan 0.000 0.537 427 K N 0.235 120.626 120.400 -0.015 0.000 2.505 427 K HA 0.124 4.338 4.320 -0.177 0.000 0.192 427 K C 0.114 176.713 176.600 -0.002 0.000 1.025 427 K CA 0.326 56.606 56.287 -0.013 0.000 1.086 427 K CB -0.278 32.212 32.500 -0.017 0.000 0.840 427 K HN 0.555 nan 8.250 nan 0.000 0.514 428 N N 1.362 120.064 118.700 0.005 0.000 2.642 428 N HA 0.102 4.736 4.740 -0.177 0.000 0.308 428 N C -2.766 172.752 175.510 0.012 0.000 1.914 428 N CA -1.109 51.946 53.050 0.009 0.000 0.893 428 N CB 0.905 39.401 38.487 0.015 0.000 1.322 428 N HN 0.039 nan 8.380 nan 0.000 0.490 429 P HA 0.032 nan 4.420 nan 0.000 0.269 429 P C -0.181 177.119 177.300 -0.001 0.000 1.215 429 P CA 0.170 63.273 63.100 0.006 0.000 0.780 429 P CB 1.418 33.117 31.700 -0.002 0.000 0.898 430 I N 2.123 122.692 120.570 -0.003 0.000 2.395 430 I HA 0.086 4.150 4.170 -0.177 0.000 0.289 430 I C 0.774 176.837 176.117 -0.089 0.000 1.023 430 I CA -0.438 60.843 61.300 -0.032 0.000 1.350 430 I CB 0.170 38.160 38.000 -0.016 0.000 1.409 430 I HN 0.194 nan 8.210 nan 0.000 0.507 431 D N 6.784 127.122 120.400 -0.104 0.000 2.581 431 D HA -0.107 4.427 4.640 -0.177 0.000 0.238 431 D C 0.555 176.755 176.300 -0.167 0.000 1.145 431 D CA 0.517 54.448 54.000 -0.115 0.000 0.866 431 D CB 0.611 41.347 40.800 -0.108 0.000 1.151 431 D HN 0.432 nan 8.370 nan 0.000 0.500 432 K N 2.827 123.153 120.400 -0.124 0.000 2.408 432 K HA -0.073 4.140 4.320 -0.177 0.000 0.231 432 K C 0.114 176.629 176.600 -0.140 0.000 1.261 432 K CA 0.202 56.409 56.287 -0.132 0.000 1.193 432 K CB 0.082 32.538 32.500 -0.074 0.000 1.431 432 K HN 0.317 nan 8.250 nan 0.000 0.243 433 D N 0.905 121.182 120.400 -0.206 0.000 2.266 433 D HA 0.032 4.566 4.640 -0.177 0.000 0.304 433 D C 0.437 176.569 176.300 -0.279 0.000 1.080 433 D CA 0.239 54.128 54.000 -0.185 0.000 0.850 433 D CB 0.540 41.254 40.800 -0.144 0.000 1.515 433 D HN 0.269 nan 8.370 nan 0.000 0.531 434 K N 0.260 120.398 120.400 -0.437 0.000 2.459 434 K HA 0.228 4.442 4.320 -0.177 0.000 0.193 434 K C 1.943 178.126 176.600 -0.695 0.000 1.030 434 K CA 0.107 55.993 56.287 -0.668 0.000 1.026 434 K CB 0.498 32.246 32.500 -1.253 0.000 0.809 434 K HN 0.144 nan 8.250 nan 0.000 0.504 435 M N 0.556 119.814 119.600 -0.570 0.000 2.319 435 M HA -0.101 4.272 4.480 -0.177 0.000 0.265 435 M C 1.650 177.346 176.300 -1.006 0.000 1.068 435 M CA 1.140 56.008 55.300 -0.721 0.000 1.118 435 M CB 0.121 32.406 32.600 -0.525 0.000 1.395 435 M HN 0.084 nan 8.290 nan 0.000 0.435 436 Q N -0.426 119.076 119.800 -0.497 0.000 2.167 436 Q HA -0.081 4.153 4.340 -0.177 0.000 0.202 436 Q C 1.928 177.767 176.000 -0.268 0.000 0.970 436 Q CA 1.500 57.190 55.803 -0.188 0.000 0.855 436 Q CB -0.628 28.077 28.738 -0.056 0.000 0.911 436 Q HN 0.456 nan 8.270 nan 0.000 0.438 437 T N 1.018 115.320 114.554 -0.421 0.000 2.857 437 T HA -0.020 4.224 4.350 -0.177 0.000 0.266 437 T C 1.927 176.068 174.700 -0.932 0.000 1.048 437 T CA 0.858 62.661 62.100 -0.494 0.000 1.139 437 T CB -0.050 68.583 68.868 -0.391 0.000 0.874 437 T HN 0.212 nan 8.240 nan 0.000 0.455 438 M N -0.020 118.972 119.600 -1.014 0.000 2.175 438 M HA -0.043 4.330 4.480 -0.177 0.000 0.264 438 M C 1.962 178.028 176.300 -0.390 0.000 1.063 438 M CA 1.536 56.214 55.300 -1.036 0.000 1.119 438 M CB -0.466 31.744 32.600 -0.651 0.000 1.377 438 M HN 0.260 nan 8.290 nan 0.000 0.415 439 Y N -0.873 119.312 120.300 -0.191 0.000 2.274 439 Y HA -0.231 4.213 4.550 -0.177 0.000 0.290 439 Y C 2.562 178.453 175.900 -0.016 0.000 1.145 439 Y CA 1.096 59.158 58.100 -0.064 0.000 1.203 439 Y CB -1.442 36.986 38.460 -0.053 0.000 0.984 439 Y HN 0.383 nan 8.280 nan 0.000 0.533 440 H N -0.858 118.202 119.070 -0.016 0.000 2.357 440 H HA -0.178 4.272 4.556 -0.177 0.000 0.301 440 H C 1.575 176.963 175.328 0.099 0.000 1.082 440 H CA 1.781 57.837 56.048 0.012 0.000 1.342 440 H CB -0.223 29.511 29.762 -0.047 0.000 1.389 440 H HN 0.275 nan 8.280 nan 0.000 0.511 441 W N 1.274 122.575 121.300 0.002 0.000 2.335 441 W HA -0.150 4.403 4.660 -0.178 0.000 0.311 441 W C 2.708 179.283 176.519 0.093 0.000 1.213 441 W CA 0.392 57.647 57.345 -0.149 0.000 1.274 441 W CB -1.212 28.087 29.460 -0.268 0.000 1.148 441 W HN 0.206 nan 8.180 nan 0.000 0.498 442 I N 0.286 121.106 120.570 0.417 0.000 2.118 442 I HA -0.328 3.735 4.170 -0.177 0.000 0.241 442 I C 2.126 178.350 176.117 0.179 0.000 1.070 442 I CA 1.818 63.317 61.300 0.332 0.000 1.327 442 I CB -0.607 37.515 38.000 0.203 0.000 1.034 442 I HN -0.115 nan 8.210 nan 0.000 0.405 443 D N 0.389 120.828 120.400 0.065 0.000 2.123 443 D HA -0.158 4.375 4.640 -0.177 0.000 0.200 443 D C 2.106 178.356 176.300 -0.083 0.000 0.976 443 D CA 1.210 55.190 54.000 -0.033 0.000 0.831 443 D CB -0.040 40.722 40.800 -0.063 0.000 0.974 443 D HN 0.182 nan 8.370 nan 0.000 0.469 444 K N 0.297 120.608 120.400 -0.148 0.000 2.166 444 K HA 0.102 4.316 4.320 -0.177 0.000 0.201 444 K C 1.950 178.612 176.600 0.103 0.000 1.052 444 K CA 0.755 56.974 56.287 -0.113 0.000 0.969 444 K CB 0.313 32.589 32.500 -0.373 0.000 0.761 444 K HN -0.146 nan 8.250 nan 0.000 0.459 445 S N -0.856 114.876 115.700 0.053 0.000 2.506 445 S HA 0.184 4.548 4.470 -0.177 0.000 0.230 445 S C 1.385 175.840 174.600 -0.242 0.000 1.066 445 S CA 0.168 58.319 58.200 -0.081 0.000 0.940 445 S CB -0.148 62.944 63.200 -0.179 0.000 0.818 445 S HN 0.141 nan 8.310 nan 0.000 0.518 446 F N 2.129 122.098 119.950 0.031 0.000 2.188 446 F HA 0.309 4.730 4.527 -0.176 0.000 0.289 446 F C 2.632 178.404 175.800 -0.047 0.000 1.082 446 F CA 0.579 58.570 58.000 -0.015 0.000 1.282 446 F CB -0.996 38.003 39.000 -0.002 0.000 1.060 446 F HN 0.143 nan 8.300 nan 0.000 0.493 447 A N 0.787 123.682 122.820 0.126 0.000 1.903 447 A HA -0.190 4.023 4.320 -0.177 0.000 0.219 447 A C -0.236 177.254 177.584 -0.157 0.000 1.191 447 A CA 2.080 54.095 52.037 -0.037 0.000 0.638 447 A CB -2.119 16.822 19.000 -0.099 0.000 0.823 447 A HN 0.243 nan 8.150 nan 0.000 0.451 448 P HA -0.090 nan 4.420 nan 0.000 0.219 448 P C 0.992 178.345 177.300 0.088 0.000 1.146 448 P CA 0.806 63.764 63.100 -0.237 0.000 0.808 448 P CB -0.102 31.590 31.700 -0.012 0.000 0.779 449 L N -2.025 119.233 121.223 0.058 0.000 2.591 449 L HA 0.074 4.308 4.340 -0.177 0.000 0.228 449 L C 0.629 177.445 176.870 -0.090 0.000 1.133 449 L CA 0.057 54.897 54.840 0.001 0.000 0.880 449 L CB -0.373 41.660 42.059 -0.044 0.000 1.033 449 L HN -0.043 nan 8.230 nan 0.000 0.450 450 L N 0.636 121.813 121.223 -0.077 0.000 2.280 450 L HA 0.425 4.659 4.340 -0.177 0.000 0.287 450 L C -0.820 175.946 176.870 -0.173 0.000 1.023 450 L CA -0.396 54.365 54.840 -0.132 0.000 0.819 450 L CB 1.853 43.860 42.059 -0.086 0.000 1.212 450 L HN -0.247 nan 8.230 nan 0.000 0.420 451 V N 3.420 123.174 119.914 -0.268 0.000 2.443 451 V HA 0.316 4.330 4.120 -0.177 0.000 0.293 451 V C 0.061 176.058 176.094 -0.162 0.000 1.021 451 V CA -0.802 61.336 62.300 -0.271 0.000 0.848 451 V CB 1.436 33.055 31.823 -0.339 0.000 0.998 451 V HN 0.856 nan 8.190 nan 0.000 0.424 452 N N 4.003 122.654 118.700 -0.082 0.000 2.721 452 N HA -0.223 4.410 4.740 -0.177 0.000 0.249 452 N C 1.202 176.778 175.510 0.110 0.000 1.072 452 N CA 1.547 54.630 53.050 0.056 0.000 0.710 452 N CB -0.915 37.667 38.487 0.159 0.000 0.993 452 N HN 1.572 nan 8.380 nan 0.000 0.547 453 G N -0.672 108.132 108.800 0.008 0.000 2.179 453 G HA2 -0.335 3.518 3.960 -0.177 0.000 0.260 453 G HA3 -0.335 3.518 3.960 -0.177 0.000 0.260 453 G C -0.195 174.590 174.900 -0.193 0.000 0.977 453 G CA 0.663 45.787 45.100 0.041 0.000 0.641 453 G HN 0.649 nan 8.290 nan 0.000 0.533 454 E N -0.217 119.728 120.200 -0.425 0.000 2.179 454 E HA 0.615 4.859 4.350 -0.177 0.000 0.275 454 E C -0.548 175.845 176.600 -0.346 0.000 0.945 454 E CA -1.089 54.946 56.400 -0.609 0.000 0.792 454 E CB 1.008 30.303 29.700 -0.674 0.000 1.125 454 E HN 0.203 nan 8.360 nan 0.000 0.397 455 L N 5.467 126.543 121.223 -0.245 0.000 2.260 455 L HA 0.315 4.549 4.340 -0.177 0.000 0.289 455 L C -0.317 176.441 176.870 -0.187 0.000 1.057 455 L CA -0.028 54.707 54.840 -0.175 0.000 0.811 455 L CB 0.734 42.732 42.059 -0.101 0.000 1.184 455 L HN 0.728 nan 8.230 nan 0.000 0.429 456 M N 4.599 124.049 119.600 -0.250 0.000 2.409 456 M HA -0.077 4.297 4.480 -0.177 0.000 0.376 456 M C 0.764 176.916 176.300 -0.247 0.000 1.631 456 M CA 0.205 55.339 55.300 -0.277 0.000 0.987 456 M CB 0.042 32.475 32.600 -0.278 0.000 2.090 456 M HN 0.590 nan 8.290 nan 0.000 0.474 457 D N 3.418 123.664 120.400 -0.257 0.000 2.228 457 D HA -0.188 4.346 4.640 -0.177 0.000 0.203 457 D C 1.865 178.037 176.300 -0.214 0.000 0.988 457 D CA 1.518 55.428 54.000 -0.149 0.000 0.864 457 D CB -0.121 40.777 40.800 0.163 0.000 0.928 457 D HN 0.738 nan 8.370 nan 0.000 0.469 458 M N -0.106 119.259 119.600 -0.391 0.000 2.549 458 M HA -0.036 4.337 4.480 -0.177 0.000 0.260 458 M C 1.487 177.682 176.300 -0.175 0.000 1.076 458 M CA 1.334 56.509 55.300 -0.208 0.000 1.090 458 M CB -0.071 32.409 32.600 -0.200 0.000 1.418 458 M HN -0.086 nan 8.290 nan 0.000 0.486 459 S N -0.269 115.319 115.700 -0.187 0.000 2.539 459 S HA 0.259 4.623 4.470 -0.177 0.000 0.221 459 S C 1.398 175.931 174.600 -0.112 0.000 0.987 459 S CA -0.759 57.344 58.200 -0.162 0.000 0.929 459 S CB 0.007 63.107 63.200 -0.167 0.000 0.832 459 S HN 0.640 nan 8.310 nan 0.000 0.492 460 R N 1.314 121.740 120.500 -0.123 0.000 2.359 460 R HA 0.347 4.580 4.340 -0.177 0.000 0.231 460 R C 1.633 177.908 176.300 -0.042 0.000 0.913 460 R CA 0.278 56.353 56.100 -0.043 0.000 1.075 460 R CB -0.199 30.060 30.300 -0.069 0.000 1.087 460 R HN 0.484 nan 8.270 nan 0.000 0.515 461 G N 3.092 111.704 108.800 -0.314 0.000 2.634 461 G HA2 -0.453 3.401 3.960 -0.177 0.000 0.309 461 G HA3 -0.453 3.401 3.960 -0.177 0.000 0.309 461 G C 0.717 175.527 174.900 -0.150 0.000 1.265 461 G CA 0.829 45.668 45.100 -0.436 0.000 0.998 461 G HN 0.528 nan 8.290 nan 0.000 0.551 462 R N 0.040 120.553 120.500 0.021 0.000 2.316 462 R HA 0.241 4.475 4.340 -0.177 0.000 0.202 462 R C 2.207 178.476 176.300 -0.051 0.000 1.029 462 R CA 1.763 57.859 56.100 -0.006 0.000 1.018 462 R CB -0.300 30.045 30.300 0.075 0.000 0.888 462 R HN 0.285 nan 8.270 nan 0.000 0.471 463 S N 1.761 117.438 115.700 -0.039 0.000 2.507 463 S HA -0.013 4.351 4.470 -0.177 0.000 0.235 463 S C 1.818 176.350 174.600 -0.113 0.000 0.988 463 S CA 1.002 59.152 58.200 -0.084 0.000 0.944 463 S CB -0.302 62.845 63.200 -0.088 0.000 0.762 463 S HN 0.575 nan 8.310 nan 0.000 0.526 464 I N 0.660 121.099 120.570 -0.219 0.000 2.756 464 I HA -0.037 4.027 4.170 -0.177 0.000 0.262 464 I C 1.782 177.782 176.117 -0.195 0.000 1.225 464 I CA 1.165 62.233 61.300 -0.387 0.000 1.472 464 I CB -0.527 36.855 38.000 -1.030 0.000 1.094 464 I HN 0.222 nan 8.210 nan 0.000 0.454 465 S N 0.626 116.281 115.700 -0.075 0.000 2.671 465 S HA 0.243 4.607 4.470 -0.177 0.000 0.220 465 S C 0.674 175.445 174.600 0.284 0.000 0.951 465 S CA -0.627 57.677 58.200 0.173 0.000 0.932 465 S CB -0.318 62.904 63.200 0.037 0.000 0.777 465 S HN 0.476 nan 8.310 nan 0.000 0.508 466 R N 0.599 121.144 120.500 0.075 0.000 2.255 466 R HA 0.605 4.839 4.340 -0.177 0.000 0.326 466 R C 1.112 177.068 176.300 -0.574 0.000 0.986 466 R CA 0.114 56.108 56.100 -0.176 0.000 0.847 466 R CB 1.151 31.356 30.300 -0.159 0.000 1.111 466 R HN 0.261 nan 8.270 nan 0.000 0.452 467 A N 3.110 125.226 122.820 -1.173 0.000 1.978 467 A HA -0.209 4.005 4.320 -0.177 0.000 0.220 467 A C 1.512 178.684 177.584 -0.687 0.000 1.170 467 A CA 1.685 52.683 52.037 -1.732 0.000 0.636 467 A CB -0.324 17.578 19.000 -1.830 0.000 0.810 467 A HN 0.821 nan 8.150 nan 0.000 0.448 468 N N -0.826 117.619 118.700 -0.426 0.000 2.383 468 N HA 0.060 4.694 4.740 -0.177 0.000 0.192 468 N C -0.124 175.290 175.510 -0.160 0.000 1.141 468 N CA 0.847 53.762 53.050 -0.225 0.000 0.851 468 N CB -0.037 38.346 38.487 -0.173 0.000 0.976 468 N HN 0.118 nan 8.380 nan 0.000 0.465 469 S N 0.029 115.628 115.700 -0.169 0.000 2.740 469 S HA 0.182 4.545 4.470 -0.177 0.000 0.244 469 S C -0.193 174.390 174.600 -0.029 0.000 1.101 469 S CA -0.685 57.452 58.200 -0.104 0.000 1.123 469 S CB 0.618 63.748 63.200 -0.116 0.000 1.012 469 S HN 0.277 nan 8.310 nan 0.000 0.491 470 E N 0.620 120.835 120.200 0.024 0.000 2.410 470 E HA 0.213 4.457 4.350 -0.177 0.000 0.255 470 E C 1.612 178.273 176.600 0.102 0.000 1.194 470 E CA 0.023 56.525 56.400 0.170 0.000 0.955 470 E CB 0.330 30.195 29.700 0.275 0.000 0.988 470 E HN 0.361 nan 8.360 nan 0.000 0.461 471 G N 0.933 109.839 108.800 0.176 0.000 2.606 471 G HA2 -0.328 3.526 3.960 -0.177 0.000 0.221 471 G HA3 -0.328 3.526 3.960 -0.177 0.000 0.221 471 G C 1.118 175.975 174.900 -0.071 0.000 1.152 471 G CA 1.100 46.236 45.100 0.060 0.000 0.765 471 G HN 0.605 nan 8.290 nan 0.000 0.595 472 H N -0.422 118.615 119.070 -0.055 0.000 2.428 472 H HA 0.030 4.480 4.556 -0.177 0.000 0.296 472 H C 2.814 177.860 175.328 -0.469 0.000 1.062 472 H CA 1.113 57.048 56.048 -0.189 0.000 1.350 472 H CB 0.053 29.737 29.762 -0.129 0.000 1.403 472 H HN 0.282 nan 8.280 nan 0.000 0.533 473 V N 1.121 120.765 119.914 -0.450 0.000 2.323 473 V HA -0.184 3.830 4.120 -0.177 0.000 0.244 473 V C 2.863 178.870 176.094 -0.145 0.000 1.041 473 V CA 1.451 63.513 62.300 -0.398 0.000 1.025 473 V CB -0.944 30.721 31.823 -0.262 0.000 0.656 473 V HN 0.416 nan 8.190 nan 0.000 0.451 474 A N 0.248 123.000 122.820 -0.113 0.000 1.940 474 A HA -0.146 4.068 4.320 -0.177 0.000 0.219 474 A C 2.416 179.955 177.584 -0.075 0.000 1.176 474 A CA 2.093 54.080 52.037 -0.084 0.000 0.631 474 A CB -0.798 18.159 19.000 -0.072 0.000 0.814 474 A HN 0.591 nan 8.150 nan 0.000 0.446 475 A N -0.450 122.322 122.820 -0.081 0.000 1.978 475 A HA -0.039 4.175 4.320 -0.177 0.000 0.220 475 A C 2.144 179.699 177.584 -0.049 0.000 1.170 475 A CA 1.815 53.811 52.037 -0.069 0.000 0.636 475 A CB -0.888 18.062 19.000 -0.084 0.000 0.810 475 A HN 0.472 nan 8.150 nan 0.000 0.448 476 V N 0.265 120.166 119.914 -0.021 0.000 2.594 476 V HA -0.264 3.750 4.120 -0.177 0.000 0.253 476 V C 2.249 178.318 176.094 -0.042 0.000 1.069 476 V CA 2.072 64.368 62.300 -0.006 0.000 1.082 476 V CB -0.950 30.910 31.823 0.061 0.000 0.680 476 V HN 0.650 nan 8.190 nan 0.000 0.469 477 E N 0.141 120.307 120.200 -0.056 0.000 2.110 477 E HA -0.166 4.078 4.350 -0.177 0.000 0.193 477 E C 2.248 178.783 176.600 -0.110 0.000 0.988 477 E CA 1.478 57.834 56.400 -0.075 0.000 0.804 477 E CB -0.205 29.446 29.700 -0.082 0.000 0.745 477 E HN 0.509 nan 8.360 nan 0.000 0.458 478 V N 1.418 121.254 119.914 -0.131 0.000 2.346 478 V HA -0.202 3.812 4.120 -0.177 0.000 0.244 478 V C 2.304 178.292 176.094 -0.176 0.000 1.037 478 V CA 1.230 63.396 62.300 -0.225 0.000 1.029 478 V CB -0.403 31.299 31.823 -0.203 0.000 0.663 478 V HN 0.224 nan 8.190 nan 0.000 0.454 479 L N 0.671 121.827 121.223 -0.111 0.000 2.046 479 L HA -0.193 4.041 4.340 -0.177 0.000 0.208 479 L C 2.841 179.678 176.870 -0.057 0.000 1.077 479 L CA 2.103 56.889 54.840 -0.089 0.000 0.747 479 L CB -0.742 41.267 42.059 -0.083 0.000 0.896 479 L HN 0.434 nan 8.230 nan 0.000 0.432 480 R N 0.295 120.767 120.500 -0.047 0.000 2.148 480 R HA -0.055 4.179 4.340 -0.177 0.000 0.227 480 R C 2.143 178.442 176.300 -0.001 0.000 1.103 480 R CA 1.289 57.385 56.100 -0.007 0.000 0.983 480 R CB -0.947 29.340 30.300 -0.022 0.000 0.874 480 R HN 0.263 nan 8.270 nan 0.000 0.451 481 G N 1.920 110.692 108.800 -0.047 0.000 2.402 481 G HA2 -0.145 3.708 3.960 -0.177 0.000 0.216 481 G HA3 -0.145 3.708 3.960 -0.177 0.000 0.216 481 G C 1.536 176.429 174.900 -0.010 0.000 1.162 481 G CA 0.695 45.769 45.100 -0.043 0.000 0.777 481 G HN 0.225 nan 8.290 nan 0.000 0.539 482 I N -0.178 120.375 120.570 -0.029 0.000 2.252 482 I HA -0.159 3.905 4.170 -0.177 0.000 0.245 482 I C 2.531 178.709 176.117 0.102 0.000 1.102 482 I CA 1.116 62.427 61.300 0.019 0.000 1.385 482 I CB -0.308 37.680 38.000 -0.020 0.000 1.064 482 I HN 0.116 nan 8.210 nan 0.000 0.414 483 H N 1.490 120.539 119.070 -0.035 0.000 2.421 483 H HA -0.050 4.400 4.556 -0.177 0.000 0.298 483 H C 2.294 177.614 175.328 -0.013 0.000 1.087 483 H CA 1.528 57.559 56.048 -0.029 0.000 1.330 483 H CB 0.042 29.777 29.762 -0.046 0.000 1.388 483 H HN 0.170 nan 8.280 nan 0.000 0.526 484 R N -0.603 119.921 120.500 0.041 0.000 2.073 484 R HA -0.004 4.230 4.340 -0.177 0.000 0.229 484 R C 2.508 178.822 176.300 0.024 0.000 1.120 484 R CA 1.362 57.452 56.100 -0.016 0.000 0.967 484 R CB -0.085 30.218 30.300 0.007 0.000 0.862 484 R HN 0.306 nan 8.270 nan 0.000 0.436 485 I N 0.658 121.269 120.570 0.069 0.000 2.286 485 I HA -0.243 3.821 4.170 -0.177 0.000 0.248 485 I C 2.525 178.720 176.117 0.130 0.000 1.115 485 I CA 1.095 62.461 61.300 0.110 0.000 1.392 485 I CB -0.345 37.740 38.000 0.141 0.000 1.065 485 I HN 0.203 nan 8.210 nan 0.000 0.418 486 A N 0.314 123.200 122.820 0.109 0.000 1.933 486 A HA -0.291 3.923 4.320 -0.177 0.000 0.218 486 A C 1.983 179.588 177.584 0.036 0.000 1.175 486 A CA 2.221 54.309 52.037 0.085 0.000 0.628 486 A CB -0.662 18.416 19.000 0.129 0.000 0.814 486 A HN 0.417 nan 8.150 nan 0.000 0.444 487 D N -1.339 119.052 120.400 -0.015 0.000 2.218 487 D HA -0.098 4.436 4.640 -0.177 0.000 0.204 487 D C 1.619 177.916 176.300 -0.005 0.000 0.976 487 D CA 0.986 54.955 54.000 -0.052 0.000 0.853 487 D CB -0.059 40.666 40.800 -0.124 0.000 0.939 487 D HN 0.244 nan 8.370 nan 0.000 0.481 488 M N 0.022 119.640 119.600 0.029 0.000 2.495 488 M HA 0.178 4.552 4.480 -0.177 0.000 0.237 488 M C 0.466 176.806 176.300 0.066 0.000 1.131 488 M CA 0.190 55.518 55.300 0.046 0.000 1.032 488 M CB 0.131 32.765 32.600 0.056 0.000 1.513 488 M HN -0.160 nan 8.290 nan 0.000 0.488 489 S N 0.990 116.735 115.700 0.075 0.000 2.690 489 S HA 0.525 4.888 4.470 -0.177 0.000 0.285 489 S C 0.131 174.749 174.600 0.029 0.000 1.135 489 S CA -0.780 57.471 58.200 0.085 0.000 1.020 489 S CB 1.658 64.905 63.200 0.078 0.000 1.159 489 S HN 0.399 nan 8.310 nan 0.000 0.534 490 E N -1.006 119.197 120.200 0.005 0.000 2.408 490 E HA 0.601 4.845 4.350 -0.177 0.000 0.275 490 E C 0.335 176.918 176.600 -0.029 0.000 0.935 490 E CA -0.936 55.459 56.400 -0.008 0.000 0.775 490 E CB 0.925 30.627 29.700 0.002 0.000 1.277 490 E HN 0.760 nan 8.360 nan 0.000 0.455 491 G N 2.044 110.830 108.800 -0.023 0.000 2.634 491 G HA2 -0.412 3.442 3.960 -0.177 0.000 0.309 491 G HA3 -0.412 3.442 3.960 -0.177 0.000 0.309 491 G C 0.855 175.730 174.900 -0.043 0.000 1.265 491 G CA 0.691 45.774 45.100 -0.029 0.000 0.998 491 G HN 0.670 nan 8.290 nan 0.000 0.551 492 E N -0.107 120.062 120.200 -0.051 0.000 2.058 492 E HA -0.127 4.117 4.350 -0.177 0.000 0.194 492 E C 2.950 179.490 176.600 -0.099 0.000 0.997 492 E CA 2.085 58.448 56.400 -0.062 0.000 0.801 492 E CB -0.820 28.846 29.700 -0.058 0.000 0.746 492 E HN 0.576 nan 8.360 nan 0.000 0.450 493 T N 1.275 115.741 114.554 -0.147 0.000 2.699 493 T HA -0.203 4.041 4.350 -0.177 0.000 0.268 493 T C 1.924 176.498 174.700 -0.209 0.000 1.036 493 T CA 1.877 63.818 62.100 -0.266 0.000 1.147 493 T CB -0.142 68.467 68.868 -0.432 0.000 0.862 493 T HN 0.191 nan 8.240 nan 0.000 0.446 494 K N 0.796 121.123 120.400 -0.122 0.000 2.002 494 K HA -0.176 4.038 4.320 -0.177 0.000 0.209 494 K C 2.499 179.078 176.600 -0.034 0.000 1.048 494 K CA 1.596 57.849 56.287 -0.057 0.000 0.930 494 K CB -0.186 32.299 32.500 -0.025 0.000 0.714 494 K HN 0.361 nan 8.250 nan 0.000 0.438 495 Q N 0.864 120.641 119.800 -0.038 0.000 2.124 495 Q HA -0.218 4.016 4.340 -0.177 0.000 0.202 495 Q C 2.165 178.145 176.000 -0.033 0.000 0.977 495 Q CA 1.876 57.664 55.803 -0.024 0.000 0.850 495 Q CB -0.108 28.616 28.738 -0.023 0.000 0.901 495 Q HN 0.421 nan 8.270 nan 0.000 0.429 496 R N -0.175 120.291 120.500 -0.057 0.000 2.092 496 R HA -0.087 4.146 4.340 -0.177 0.000 0.231 496 R C 2.083 178.349 176.300 -0.056 0.000 1.119 496 R CA 1.343 57.408 56.100 -0.059 0.000 0.970 496 R CB -0.528 29.726 30.300 -0.078 0.000 0.864 496 R HN 0.288 nan 8.270 nan 0.000 0.440 497 L N 0.821 122.006 121.223 -0.063 0.000 2.093 497 L HA -0.106 4.127 4.340 -0.177 0.000 0.208 497 L C 2.739 179.598 176.870 -0.020 0.000 1.085 497 L CA 1.433 56.252 54.840 -0.035 0.000 0.755 497 L CB -0.455 41.593 42.059 -0.017 0.000 0.904 497 L HN 0.348 nan 8.230 nan 0.000 0.435 498 Q N -0.590 119.209 119.800 -0.001 0.000 2.084 498 Q HA -0.168 4.065 4.340 -0.177 0.000 0.202 498 Q C 2.416 178.376 176.000 -0.067 0.000 0.978 498 Q CA 1.755 57.550 55.803 -0.013 0.000 0.844 498 Q CB -0.047 28.720 28.738 0.047 0.000 0.898 498 Q HN 0.413 nan 8.270 nan 0.000 0.426 499 S N 0.952 116.626 115.700 -0.044 0.000 2.383 499 S HA -0.130 4.234 4.470 -0.177 0.000 0.227 499 S C 1.796 176.365 174.600 -0.052 0.000 1.026 499 S CA 0.785 58.959 58.200 -0.043 0.000 0.981 499 S CB -0.202 62.980 63.200 -0.029 0.000 0.818 499 S HN 0.246 nan 8.310 nan 0.000 0.472 500 L N 1.929 123.119 121.223 -0.054 0.000 2.017 500 L HA -0.031 4.203 4.340 -0.177 0.000 0.208 500 L C 2.175 178.999 176.870 -0.076 0.000 1.073 500 L CA 1.660 56.467 54.840 -0.055 0.000 0.745 500 L CB -0.768 41.262 42.059 -0.048 0.000 0.894 500 L HN 0.123 nan 8.230 nan 0.000 0.432 501 V N -0.074 119.775 119.914 -0.109 0.000 2.343 501 V HA -0.309 3.705 4.120 -0.177 0.000 0.247 501 V C 2.660 178.663 176.094 -0.152 0.000 1.051 501 V CA 2.137 64.342 62.300 -0.157 0.000 1.036 501 V CB -0.747 30.908 31.823 -0.280 0.000 0.654 501 V HN 0.527 nan 8.190 nan 0.000 0.451 502 K N -0.346 119.969 120.400 -0.142 0.000 2.026 502 K HA -0.225 3.988 4.320 -0.177 0.000 0.208 502 K C 2.372 178.937 176.600 -0.060 0.000 1.048 502 K CA 2.049 58.275 56.287 -0.102 0.000 0.929 502 K CB -0.416 32.038 32.500 -0.075 0.000 0.713 502 K HN 0.448 nan 8.250 nan 0.000 0.439 503 T N 0.482 115.008 114.554 -0.046 0.000 2.821 503 T HA -0.049 4.195 4.350 -0.177 0.000 0.267 503 T C 1.797 176.485 174.700 -0.021 0.000 1.046 503 T CA 1.177 63.264 62.100 -0.022 0.000 1.139 503 T CB -0.120 68.740 68.868 -0.013 0.000 0.871 503 T HN 0.218 nan 8.240 nan 0.000 0.454 504 I N 0.482 121.028 120.570 -0.040 0.000 2.202 504 I HA -0.111 3.952 4.170 -0.177 0.000 0.242 504 I C 2.505 178.615 176.117 -0.011 0.000 1.091 504 I CA 0.888 62.167 61.300 -0.035 0.000 1.368 504 I CB -0.332 37.636 38.000 -0.054 0.000 1.058 504 I HN 0.125 nan 8.210 nan 0.000 0.410 505 V N 0.545 120.439 119.914 -0.034 0.000 2.343 505 V HA -0.297 3.716 4.120 -0.177 0.000 0.247 505 V C 2.321 178.417 176.094 0.003 0.000 1.051 505 V CA 1.819 64.103 62.300 -0.027 0.000 1.036 505 V CB -0.719 31.049 31.823 -0.092 0.000 0.654 505 V HN 0.493 nan 8.190 nan 0.000 0.451 506 Q N 0.163 119.963 119.800 -0.001 0.000 2.369 506 Q HA -0.106 4.127 4.340 -0.177 0.000 0.206 506 Q C 2.271 178.296 176.000 0.042 0.000 0.963 506 Q CA 1.464 57.279 55.803 0.020 0.000 0.894 506 Q CB -0.174 28.572 28.738 0.013 0.000 0.965 506 Q HN 0.804 nan 8.270 nan 0.000 0.475 507 S N -0.222 115.506 115.700 0.047 0.000 2.528 507 S HA -0.042 4.322 4.470 -0.177 0.000 0.219 507 S C 0.608 175.274 174.600 0.109 0.000 0.985 507 S CA -0.020 58.222 58.200 0.071 0.000 0.914 507 S CB 0.223 63.457 63.200 0.056 0.000 0.776 507 S HN 0.082 nan 8.310 nan 0.000 0.526 508 D N 2.755 123.227 120.400 0.120 0.000 2.441 508 D HA 0.266 4.800 4.640 -0.177 0.000 0.221 508 D C 0.824 177.212 176.300 0.146 0.000 1.156 508 D CA -0.012 54.101 54.000 0.188 0.000 0.896 508 D CB 1.059 42.002 40.800 0.239 0.000 1.028 508 D HN 0.382 nan 8.370 nan 0.000 0.509 509 S N 2.657 118.447 115.700 0.151 0.000 2.593 509 S HA -0.080 4.284 4.470 -0.177 0.000 0.217 509 S C 1.423 176.102 174.600 0.132 0.000 0.966 509 S CA -0.227 58.041 58.200 0.114 0.000 0.914 509 S CB -0.162 63.101 63.200 0.105 0.000 0.776 509 S HN 0.559 nan 8.310 nan 0.000 0.523 510 Y N 1.112 121.413 120.300 0.001 0.000 2.353 510 Y HA 0.400 4.844 4.550 -0.177 0.000 0.294 510 Y C 0.231 176.119 175.900 -0.021 0.000 1.135 510 Y CA -0.485 57.579 58.100 -0.059 0.000 1.176 510 Y CB 0.061 38.404 38.460 -0.194 0.000 1.124 510 Y HN 0.297 nan 8.280 nan 0.000 0.537 511 Y N 1.816 121.889 120.300 -0.379 0.000 2.377 511 Y HA 0.378 4.822 4.550 -0.178 0.000 0.339 511 Y C -0.957 174.861 175.900 -0.136 0.000 1.011 511 Y CA -1.891 55.982 58.100 -0.379 0.000 1.093 511 Y CB 0.838 39.158 38.460 -0.233 0.000 1.201 511 Y HN 0.058 nan 8.280 nan 0.000 0.455 512 D N 4.871 124.828 120.400 -0.738 0.000 2.365 512 D HA 0.035 4.569 4.640 -0.177 0.000 0.237 512 D C 0.893 176.797 176.300 -0.660 0.000 1.190 512 D CA 0.235 53.943 54.000 -0.488 0.000 0.867 512 D CB 1.427 42.034 40.800 -0.322 0.000 1.050 512 D HN 0.571 nan 8.370 nan 0.000 0.491 513 V N 5.100 124.808 119.914 -0.343 0.000 2.380 513 V HA -0.269 3.744 4.120 -0.177 0.000 0.251 513 V C 1.674 177.583 176.094 -0.309 0.000 1.063 513 V CA 1.749 63.885 62.300 -0.273 0.000 1.055 513 V CB -0.673 30.961 31.823 -0.314 0.000 0.657 513 V HN 0.566 nan 8.190 nan 0.000 0.455 514 F N 0.496 120.364 119.950 -0.137 0.000 2.408 514 F HA -0.081 4.339 4.527 -0.178 0.000 0.300 514 F C 2.272 178.014 175.800 -0.096 0.000 1.090 514 F CA 1.458 59.406 58.000 -0.087 0.000 1.427 514 F CB -0.507 38.449 39.000 -0.073 0.000 1.070 514 F HN 0.157 nan 8.300 nan 0.000 0.549 515 K N -0.432 119.931 120.400 -0.062 0.000 2.360 515 K HA -0.158 4.056 4.320 -0.177 0.000 0.201 515 K C 0.833 177.472 176.600 0.065 0.000 1.046 515 K CA 1.019 57.276 56.287 -0.050 0.000 0.945 515 K CB -0.196 32.173 32.500 -0.218 0.000 0.750 515 K HN 0.088 nan 8.250 nan 0.000 0.464 516 N N 0.353 119.105 118.700 0.088 0.000 2.433 516 N HA 0.144 4.778 4.740 -0.177 0.000 0.270 516 N C -1.401 174.130 175.510 0.036 0.000 1.354 516 N CA -0.068 53.039 53.050 0.095 0.000 0.889 516 N CB 0.518 39.103 38.487 0.162 0.000 1.285 516 N HN -0.056 nan 8.380 nan 0.000 0.503 517 L N 1.305 122.548 121.223 0.033 0.000 2.301 517 L HA 0.426 4.660 4.340 -0.177 0.000 0.278 517 L C 0.470 177.352 176.870 0.021 0.000 1.022 517 L CA -0.506 54.347 54.840 0.022 0.000 0.854 517 L CB 1.247 43.334 42.059 0.047 0.000 1.226 517 L HN -0.157 nan 8.230 nan 0.000 0.429 518 K N 1.476 121.859 120.400 -0.028 0.000 2.437 518 K HA 0.203 4.417 4.320 -0.177 0.000 0.205 518 K C 0.376 176.880 176.600 -0.159 0.000 1.026 518 K CA -0.014 56.228 56.287 -0.075 0.000 1.153 518 K CB 0.386 32.844 32.500 -0.070 0.000 0.863 518 K HN 0.616 nan 8.250 nan 0.000 0.502 519 T N -3.741 110.717 114.554 -0.159 0.000 2.900 519 T HA 0.374 4.618 4.350 -0.177 0.000 0.303 519 T C 0.602 175.200 174.700 -0.170 0.000 1.142 519 T CA -0.709 61.240 62.100 -0.252 0.000 1.007 519 T CB 0.764 69.541 68.868 -0.152 0.000 1.156 519 T HN -0.076 nan 8.240 nan 0.000 0.490 520 Y N 0.632 120.999 120.300 0.111 0.000 2.293 520 Y HA 0.119 4.561 4.550 -0.180 0.000 0.291 520 Y C 2.548 178.491 175.900 0.072 0.000 1.137 520 Y CA 0.904 59.092 58.100 0.146 0.000 1.202 520 Y CB -0.484 38.124 38.460 0.247 0.000 0.990 520 Y HN 0.592 nan 8.280 nan 0.000 0.537 521 K N 0.673 121.156 120.400 0.137 0.000 2.097 521 K HA -0.124 4.090 4.320 -0.177 0.000 0.205 521 K C 1.418 177.966 176.600 -0.088 0.000 1.050 521 K CA 1.663 57.870 56.287 -0.133 0.000 0.938 521 K CB -0.395 32.003 32.500 -0.171 0.000 0.718 521 K HN 0.163 nan 8.250 nan 0.000 0.442 522 D N 0.149 120.535 120.400 -0.023 0.000 2.144 522 D HA -0.113 4.420 4.640 -0.177 0.000 0.200 522 D C 1.951 178.297 176.300 0.077 0.000 0.978 522 D CA 1.176 55.176 54.000 0.001 0.000 0.833 522 D CB -0.010 40.787 40.800 -0.005 0.000 0.961 522 D HN 0.266 nan 8.370 nan 0.000 0.470 523 I N 0.548 121.203 120.570 0.142 0.000 2.179 523 I HA -0.249 3.814 4.170 -0.177 0.000 0.242 523 I C 2.610 178.868 176.117 0.236 0.000 1.088 523 I CA 0.759 62.231 61.300 0.286 0.000 1.357 523 I CB -0.224 37.947 38.000 0.285 0.000 1.051 523 I HN -0.065 nan 8.210 nan 0.000 0.409 524 S N 1.096 116.860 115.700 0.108 0.000 2.359 524 S HA -0.167 4.197 4.470 -0.177 0.000 0.224 524 S C 2.095 176.710 174.600 0.024 0.000 1.035 524 S CA 1.411 59.630 58.200 0.031 0.000 1.018 524 S CB -0.352 62.798 63.200 -0.083 0.000 0.876 524 S HN 0.316 nan 8.310 nan 0.000 0.448 525 L N 0.315 121.520 121.223 -0.030 0.000 2.046 525 L HA -0.116 4.118 4.340 -0.177 0.000 0.208 525 L C 2.723 179.736 176.870 0.238 0.000 1.077 525 L CA 1.676 56.464 54.840 -0.087 0.000 0.747 525 L CB -0.466 41.381 42.059 -0.353 0.000 0.896 525 L HN 0.416 nan 8.230 nan 0.000 0.432 526 M N -0.280 119.483 119.600 0.273 0.000 2.132 526 M HA -0.205 4.169 4.480 -0.177 0.000 0.263 526 M C 2.222 178.652 176.300 0.216 0.000 1.065 526 M CA 1.805 57.229 55.300 0.207 0.000 1.122 526 M CB -0.321 32.259 32.600 -0.033 0.000 1.365 526 M HN 0.132 nan 8.290 nan 0.000 0.411 527 Q N -0.732 119.239 119.800 0.284 0.000 2.084 527 Q HA -0.147 4.086 4.340 -0.177 0.000 0.202 527 Q C 2.102 178.181 176.000 0.132 0.000 0.978 527 Q CA 2.093 58.035 55.803 0.232 0.000 0.844 527 Q CB -0.384 28.445 28.738 0.152 0.000 0.898 527 Q HN 0.765 nan 8.270 nan 0.000 0.426 528 S N 1.026 116.793 115.700 0.112 0.000 2.383 528 S HA -0.156 4.207 4.470 -0.177 0.000 0.227 528 S C 1.942 176.597 174.600 0.091 0.000 1.026 528 S CA 0.933 59.179 58.200 0.077 0.000 0.981 528 S CB -0.553 62.676 63.200 0.047 0.000 0.818 528 S HN 0.441 nan 8.310 nan 0.000 0.472 529 L N 0.870 122.180 121.223 0.146 0.000 2.017 529 L HA 0.026 4.260 4.340 -0.177 0.000 0.208 529 L C 2.393 179.282 176.870 0.033 0.000 1.073 529 L CA 1.471 56.369 54.840 0.096 0.000 0.745 529 L CB -0.359 41.720 42.059 0.034 0.000 0.894 529 L HN 0.315 nan 8.230 nan 0.000 0.432 530 L N -0.139 121.108 121.223 0.041 0.000 2.141 530 L HA -0.132 4.102 4.340 -0.177 0.000 0.209 530 L C 2.637 179.529 176.870 0.038 0.000 1.094 530 L CA 1.346 56.206 54.840 0.034 0.000 0.763 530 L CB -0.543 41.557 42.059 0.068 0.000 0.908 530 L HN 0.488 nan 8.230 nan 0.000 0.437 531 S N -2.691 113.037 115.700 0.045 0.000 2.548 531 S HA -0.019 4.345 4.470 -0.177 0.000 0.215 531 S C 0.727 175.340 174.600 0.023 0.000 0.976 531 S CA -0.350 57.869 58.200 0.031 0.000 0.908 531 S CB -0.183 63.034 63.200 0.029 0.000 0.781 531 S HN 0.226 nan 8.310 nan 0.000 0.519 532 D N 2.110 122.525 120.400 0.026 0.000 2.344 532 D HA 0.496 5.029 4.640 -0.177 0.000 0.253 532 D C 1.076 177.384 176.300 0.014 0.000 1.255 532 D CA 0.093 54.105 54.000 0.020 0.000 0.894 532 D CB 1.235 42.051 40.800 0.026 0.000 1.067 532 D HN 0.218 nan 8.370 nan 0.000 0.492 533 A N 3.295 126.121 122.820 0.010 0.000 2.121 533 A HA -0.001 4.213 4.320 -0.177 0.000 0.218 533 A C 1.990 179.577 177.584 0.006 0.000 1.154 533 A CA 1.323 53.364 52.037 0.008 0.000 0.679 533 A CB -0.293 18.711 19.000 0.006 0.000 0.795 533 A HN 0.609 nan 8.150 nan 0.000 0.458 534 G N -0.939 107.865 108.800 0.006 0.000 2.534 534 G HA2 0.214 4.068 3.960 -0.177 0.000 0.217 534 G HA3 0.214 4.068 3.960 -0.177 0.000 0.217 534 G C 0.432 175.333 174.900 0.003 0.000 1.128 534 G CA 0.675 45.778 45.100 0.004 0.000 0.784 534 G HN 0.271 nan 8.290 nan 0.000 0.542 535 V N 1.650 121.567 119.914 0.005 0.000 2.364 535 V HA 0.599 4.613 4.120 -0.177 0.000 0.272 535 V C 0.684 176.776 176.094 -0.003 0.000 1.036 535 V CA -1.100 61.200 62.300 0.000 0.000 0.880 535 V CB 0.667 32.492 31.823 0.004 0.000 0.991 535 V HN 0.376 nan 8.190 nan 0.000 0.460 536 A N 4.104 126.920 122.820 -0.006 0.000 2.462 536 A HA 0.512 4.726 4.320 -0.177 0.000 0.243 536 A C 0.549 178.129 177.584 -0.007 0.000 1.076 536 A CA 0.049 52.084 52.037 -0.004 0.000 0.773 536 A CB 0.554 19.551 19.000 -0.004 0.000 1.010 536 A HN 0.850 nan 8.150 nan 0.000 0.493 537 S N 2.016 117.715 115.700 -0.002 0.000 2.395 537 S HA 0.497 4.860 4.470 -0.177 0.000 0.207 537 S C -0.982 173.624 174.600 0.009 0.000 1.454 537 S CA -0.454 57.745 58.200 -0.001 0.000 1.211 537 S CB -0.164 63.035 63.200 -0.001 0.000 1.093 537 S HN 0.651 nan 8.310 nan 0.000 0.472 538 V N 5.574 125.495 119.914 0.012 0.000 2.513 538 V HA 0.521 4.535 4.120 -0.177 0.000 0.299 538 V C -2.191 173.923 176.094 0.033 0.000 1.035 538 V CA -2.081 60.233 62.300 0.022 0.000 0.889 538 V CB 1.591 33.426 31.823 0.021 0.000 0.988 538 V HN 0.599 nan 8.190 nan 0.000 0.440 539 P HA 0.111 nan 4.420 nan 0.000 0.264 539 P C -0.187 177.166 177.300 0.089 0.000 1.183 539 P CA 0.112 63.256 63.100 0.072 0.000 0.763 539 P CB 0.332 32.083 31.700 0.085 0.000 0.807 540 R N 1.136 121.696 120.500 0.101 0.000 2.643 540 R HA 0.223 4.457 4.340 -0.177 0.000 0.270 540 R C 1.015 177.454 176.300 0.232 0.000 1.061 540 R CA 0.091 56.268 56.100 0.129 0.000 1.107 540 R CB 0.145 30.493 30.300 0.079 0.000 0.999 540 R HN 0.420 nan 8.270 nan 0.000 0.460 541 T N 0.530 115.206 114.554 0.203 0.000 2.788 541 T HA 0.125 4.368 4.350 -0.177 0.000 0.280 541 T C 0.194 175.058 174.700 0.273 0.000 0.984 541 T CA -0.468 61.742 62.100 0.185 0.000 0.972 541 T CB 0.726 69.663 68.868 0.116 0.000 1.039 541 T HN 0.515 nan 8.240 nan 0.000 0.530 542 S N 1.512 117.279 115.700 0.112 0.000 2.572 542 S HA 0.470 4.833 4.470 -0.177 0.000 0.279 542 S C -0.995 173.685 174.600 0.134 0.000 1.341 542 S CA -0.197 58.003 58.200 0.000 0.000 1.043 542 S CB -0.087 63.033 63.200 -0.134 0.000 0.887 542 S HN 0.665 nan 8.310 nan 0.000 0.516 543 Y N -0.605 119.735 120.300 0.067 0.000 2.656 543 Y HA 0.746 5.190 4.550 -0.177 0.000 0.334 543 Y C -1.615 174.297 175.900 0.020 0.000 1.179 543 Y CA -1.513 56.609 58.100 0.037 0.000 1.050 543 Y CB 1.114 39.602 38.460 0.045 0.000 1.308 543 Y HN 0.526 nan 8.280 nan 0.000 0.456 544 L N 2.386 123.743 121.223 0.223 0.000 2.596 544 L HA 0.611 4.845 4.340 -0.177 0.000 0.265 544 L C -1.531 175.351 176.870 0.020 0.000 0.962 544 L CA -0.290 54.612 54.840 0.103 0.000 0.891 544 L CB 1.849 43.921 42.059 0.022 0.000 1.248 544 L HN 0.830 nan 8.230 nan 0.000 0.410 545 S N 3.413 119.071 115.700 -0.069 0.000 2.433 545 S HA 0.660 5.023 4.470 -0.177 0.000 0.310 545 S C 0.090 174.351 174.600 -0.565 0.000 1.097 545 S CA -0.434 57.506 58.200 -0.433 0.000 1.103 545 S CB 1.625 64.342 63.200 -0.805 0.000 0.992 545 S HN 0.658 nan 8.310 nan 0.000 0.469 546 A N 3.437 125.983 122.820 -0.457 0.000 2.621 546 A HA 0.546 4.760 4.320 -0.177 0.000 0.329 546 A C -0.515 176.876 177.584 -0.321 0.000 1.458 546 A CA -0.488 51.350 52.037 -0.331 0.000 1.052 546 A CB -0.638 18.207 19.000 -0.258 0.000 1.142 546 A HN 0.682 nan 8.150 nan 0.000 0.523 547 F N 2.278 122.189 119.950 -0.066 0.000 2.661 547 F HA 0.132 4.553 4.527 -0.177 0.000 0.356 547 F C 1.342 177.083 175.800 -0.099 0.000 1.244 547 F CA -0.663 57.295 58.000 -0.069 0.000 1.290 547 F CB -0.389 38.577 39.000 -0.056 0.000 1.677 547 F HN 0.557 nan 8.300 nan 0.000 0.649 548 N N 0.980 119.681 118.700 0.001 0.000 2.223 548 N HA -0.144 4.489 4.740 -0.177 0.000 0.185 548 N C 1.736 177.227 175.510 -0.031 0.000 1.016 548 N CA 0.920 53.947 53.050 -0.037 0.000 0.863 548 N CB 0.143 38.545 38.487 -0.142 0.000 0.983 548 N HN 0.258 nan 8.380 nan 0.000 0.429 549 K N 0.851 121.200 120.400 -0.087 0.000 2.504 549 K HA 0.010 4.224 4.320 -0.177 0.000 0.195 549 K C 1.547 177.952 176.600 -0.326 0.000 1.036 549 K CA 0.418 56.530 56.287 -0.292 0.000 0.984 549 K CB -0.082 32.041 32.500 -0.628 0.000 0.788 549 K HN 0.503 nan 8.250 nan 0.000 0.488 550 M N -2.094 117.413 119.600 -0.155 0.000 2.410 550 M HA 0.272 4.646 4.480 -0.177 0.000 0.376 550 M C -1.077 175.209 176.300 -0.023 0.000 1.051 550 M CA -0.137 55.090 55.300 -0.121 0.000 0.949 550 M CB 0.628 33.136 32.600 -0.154 0.000 1.577 550 M HN -0.220 nan 8.290 nan 0.000 0.560 551 D N 2.154 122.559 120.400 0.007 0.000 2.708 551 D HA -0.109 4.425 4.640 -0.177 0.000 0.236 551 D C -0.711 175.617 176.300 0.046 0.000 1.146 551 D CA 1.059 55.081 54.000 0.038 0.000 0.662 551 D CB -0.492 40.349 40.800 0.068 0.000 1.059 551 D HN 0.490 nan 8.370 nan 0.000 0.428 552 K N -0.254 120.191 120.400 0.074 0.000 2.395 552 K HA 0.688 4.902 4.320 -0.177 0.000 0.247 552 K C 0.082 176.754 176.600 0.121 0.000 0.973 552 K CA -0.501 55.837 56.287 0.086 0.000 0.828 552 K CB 2.197 34.759 32.500 0.103 0.000 1.272 552 K HN -0.123 nan 8.250 nan 0.000 0.439 553 T N 0.434 115.022 114.554 0.056 0.000 2.921 553 T HA 0.628 4.872 4.350 -0.177 0.000 0.297 553 T C -1.296 173.439 174.700 0.058 0.000 1.013 553 T CA -0.685 61.423 62.100 0.015 0.000 0.990 553 T CB 1.750 70.602 68.868 -0.026 0.000 1.023 553 T HN 0.593 nan 8.240 nan 0.000 0.447 554 A N 3.820 126.682 122.820 0.070 0.000 2.330 554 A HA 0.878 5.092 4.320 -0.177 0.000 0.313 554 A C -0.603 177.093 177.584 0.187 0.000 1.124 554 A CA -0.750 51.389 52.037 0.169 0.000 0.774 554 A CB 1.173 20.338 19.000 0.275 0.000 1.198 554 A HN 0.858 nan 8.150 nan 0.000 0.465 555 M N 2.911 122.638 119.600 0.213 0.000 2.464 555 M HA 0.707 5.080 4.480 -0.177 0.000 0.308 555 M C -2.287 173.987 176.300 -0.044 0.000 1.127 555 M CA -0.683 54.677 55.300 0.099 0.000 0.913 555 M CB 2.082 34.823 32.600 0.234 0.000 1.689 555 M HN 0.791 nan 8.290 nan 0.000 0.445 556 Y N 3.931 123.882 120.300 -0.581 0.000 2.396 556 Y HA 0.445 4.889 4.550 -0.177 0.000 0.332 556 Y C -1.655 173.878 175.900 -0.611 0.000 1.034 556 Y CA -0.931 56.757 58.100 -0.686 0.000 1.057 556 Y CB 1.383 39.181 38.460 -1.103 0.000 1.220 556 Y HN 0.760 nan 8.280 nan 0.000 0.440 557 N N 4.349 122.194 118.700 -1.425 0.000 2.469 557 N HA 0.406 5.039 4.740 -0.177 0.000 0.253 557 N C -0.026 174.741 175.510 -1.239 0.000 0.970 557 N CA 0.503 52.868 53.050 -1.140 0.000 0.940 557 N CB 1.956 39.732 38.487 -1.186 0.000 1.128 557 N HN 0.892 nan 8.380 nan 0.000 0.503 558 A N 3.354 125.699 122.820 -0.791 0.000 2.016 558 A HA -0.051 4.162 4.320 -0.177 0.000 0.217 558 A C 1.782 179.248 177.584 -0.196 0.000 1.162 558 A CA 0.860 52.659 52.037 -0.396 0.000 0.662 558 A CB -0.299 18.673 19.000 -0.046 0.000 0.812 558 A HN 0.829 nan 8.150 nan 0.000 0.450 559 E N 0.173 120.259 120.200 -0.189 0.000 2.072 559 E HA -0.167 4.077 4.350 -0.177 0.000 0.191 559 E C 1.602 178.170 176.600 -0.054 0.000 0.985 559 E CA 1.296 57.643 56.400 -0.088 0.000 0.801 559 E CB -0.048 29.609 29.700 -0.073 0.000 0.750 559 E HN 0.577 nan 8.360 nan 0.000 0.452 560 K N -1.234 119.121 120.400 -0.075 0.000 2.352 560 K HA 0.134 4.348 4.320 -0.177 0.000 0.194 560 K C 0.556 177.199 176.600 0.072 0.000 1.038 560 K CA 0.505 56.820 56.287 0.047 0.000 1.023 560 K CB 1.025 33.634 32.500 0.182 0.000 0.840 560 K HN 0.250 nan 8.250 nan 0.000 0.519 561 G N 2.642 111.389 108.800 -0.088 0.000 2.291 561 G HA2 -0.234 3.620 3.960 -0.177 0.000 0.271 561 G HA3 -0.234 3.620 3.960 -0.177 0.000 0.271 561 G C -0.347 174.652 174.900 0.164 0.000 1.099 561 G CA 0.223 45.325 45.100 0.003 0.000 0.919 561 G HN 0.326 nan 8.290 nan 0.000 0.496 562 F N -1.137 118.793 119.950 -0.034 0.000 2.599 562 F HA 0.887 5.308 4.527 -0.177 0.000 0.311 562 F C 0.191 176.113 175.800 0.204 0.000 1.076 562 F CA -1.398 56.684 58.000 0.137 0.000 0.937 562 F CB 1.177 40.240 39.000 0.105 0.000 1.282 562 F HN 0.449 nan 8.300 nan 0.000 0.460 563 G N 1.047 110.216 108.800 0.616 0.000 2.473 563 G HA2 0.652 4.506 3.960 -0.177 0.000 0.321 563 G HA3 0.652 4.506 3.960 -0.177 0.000 0.321 563 G C -2.543 172.838 174.900 0.801 0.000 1.200 563 G CA -0.876 44.580 45.100 0.594 0.000 0.963 563 G HN 0.837 nan 8.290 nan 0.000 0.483 564 F N 0.698 120.939 119.950 0.484 0.000 2.574 564 F HA 0.704 5.125 4.527 -0.177 0.000 0.313 564 F C -0.033 175.995 175.800 0.380 0.000 1.130 564 F CA -0.805 57.474 58.000 0.464 0.000 0.936 564 F CB 2.259 41.507 39.000 0.412 0.000 1.219 564 F HN 0.740 nan 8.300 nan 0.000 0.445 565 G N 5.467 114.090 108.800 -0.295 0.000 2.590 565 G HA2 0.579 4.432 3.960 -0.177 0.000 0.310 565 G HA3 0.579 4.432 3.960 -0.177 0.000 0.310 565 G C -2.552 172.054 174.900 -0.489 0.000 1.347 565 G CA -0.715 44.247 45.100 -0.229 0.000 0.963 565 G HN 0.693 nan 8.290 nan 0.000 0.494 566 L N 2.238 123.243 121.223 -0.363 0.000 2.319 566 L HA 0.706 4.940 4.340 -0.177 0.000 0.281 566 L C 0.068 176.844 176.870 -0.155 0.000 1.005 566 L CA -0.625 54.004 54.840 -0.352 0.000 0.828 566 L CB 1.959 43.760 42.059 -0.429 0.000 1.227 566 L HN 0.386 nan 8.230 nan 0.000 0.415 567 S N 6.098 121.772 115.700 -0.045 0.000 2.423 567 S HA 0.751 5.114 4.470 -0.177 0.000 0.317 567 S C -0.499 174.152 174.600 0.084 0.000 1.065 567 S CA -0.543 57.692 58.200 0.058 0.000 1.111 567 S CB -0.151 63.163 63.200 0.191 0.000 0.968 567 S HN 0.598 nan 8.310 nan 0.000 0.474 568 L N 3.948 125.230 121.223 0.098 0.000 2.183 568 L HA 0.853 5.086 4.340 -0.177 0.000 0.253 568 L C -0.683 176.403 176.870 0.360 0.000 1.048 568 L CA -1.277 53.691 54.840 0.213 0.000 0.890 568 L CB 1.470 43.580 42.059 0.085 0.000 1.476 568 L HN 0.704 nan 8.230 nan 0.000 0.455 569 F N -1.129 118.904 119.950 0.138 0.000 2.741 569 F HA 0.827 5.248 4.527 -0.177 0.000 0.313 569 F C -0.638 175.251 175.800 0.147 0.000 1.153 569 F CA -0.617 57.458 58.000 0.125 0.000 0.931 569 F CB 1.247 40.335 39.000 0.148 0.000 1.335 569 F HN 0.572 nan 8.300 nan 0.000 0.460 570 S N -0.579 115.115 115.700 -0.011 0.000 2.873 570 S HA 0.395 4.759 4.470 -0.177 0.000 0.303 570 S C 0.301 174.906 174.600 0.008 0.000 1.222 570 S CA -0.061 58.064 58.200 -0.125 0.000 0.923 570 S CB 0.541 63.725 63.200 -0.026 0.000 1.286 570 S HN 1.520 nan 8.310 nan 0.000 0.571 571 S N 0.342 116.050 115.700 0.014 0.000 2.474 571 S HA -0.016 4.347 4.470 -0.177 0.000 0.235 571 S C 1.362 176.005 174.600 0.072 0.000 0.997 571 S CA 0.604 58.838 58.200 0.055 0.000 0.949 571 S CB -0.621 62.603 63.200 0.041 0.000 0.766 571 S HN 0.664 nan 8.310 nan 0.000 0.517 572 R N 1.301 121.839 120.500 0.063 0.000 2.280 572 R HA 0.168 4.402 4.340 -0.177 0.000 0.195 572 R C 0.266 176.604 176.300 0.064 0.000 0.935 572 R CA 0.919 57.051 56.100 0.053 0.000 1.033 572 R CB 0.245 30.561 30.300 0.027 0.000 0.964 572 R HN 0.637 nan 8.270 nan 0.000 0.489 573 T N -2.066 112.560 114.554 0.121 0.000 2.903 573 T HA 0.406 4.649 4.350 -0.177 0.000 0.299 573 T C -0.761 174.078 174.700 0.232 0.000 1.093 573 T CA -0.949 61.231 62.100 0.134 0.000 1.002 573 T CB 1.911 70.849 68.868 0.116 0.000 1.127 573 T HN -0.131 nan 8.240 nan 0.000 0.488 574 L N 3.181 124.474 121.223 0.116 0.000 2.397 574 L HA 0.333 4.567 4.340 -0.177 0.000 0.271 574 L C 1.505 178.347 176.870 -0.048 0.000 1.148 574 L CA -0.166 54.707 54.840 0.056 0.000 0.825 574 L CB 0.560 42.602 42.059 -0.028 0.000 1.117 574 L HN 0.890 nan 8.230 nan 0.000 0.456 575 N N 2.822 121.325 118.700 -0.329 0.000 2.080 575 N HA -0.119 4.515 4.740 -0.177 0.000 0.189 575 N C -0.420 175.015 175.510 -0.125 0.000 1.036 575 N CA 1.666 54.331 53.050 -0.643 0.000 0.846 575 N CB -0.463 37.216 38.487 -1.345 0.000 1.015 575 N HN 0.579 nan 8.380 nan 0.000 0.423 576 Y N -2.493 117.667 120.300 -0.232 0.000 2.571 576 Y HA 0.621 5.065 4.550 -0.177 0.000 0.341 576 Y C -1.218 174.619 175.900 -0.105 0.000 1.076 576 Y CA -1.882 56.117 58.100 -0.169 0.000 1.029 576 Y CB 0.862 39.220 38.460 -0.170 0.000 1.308 576 Y HN 0.065 nan 8.280 nan 0.000 0.461 577 E N 2.718 122.810 120.200 -0.180 0.000 2.133 577 E HA 0.224 4.468 4.350 -0.177 0.000 0.274 577 E C -1.681 174.875 176.600 -0.073 0.000 0.930 577 E CA -0.690 55.600 56.400 -0.182 0.000 0.770 577 E CB 0.668 30.362 29.700 -0.009 0.000 1.104 577 E HN 0.886 nan 8.360 nan 0.000 0.403 578 H N 7.197 126.104 119.070 -0.272 0.000 2.792 578 H HA 0.405 4.855 4.556 -0.177 0.000 0.298 578 H C -0.962 174.316 175.328 -0.085 0.000 1.042 578 H CA -0.804 55.169 56.048 -0.125 0.000 1.300 578 H CB 0.557 30.264 29.762 -0.091 0.000 1.431 578 H HN 0.614 nan 8.280 nan 0.000 0.496 579 M N 2.554 122.095 119.600 -0.098 0.000 2.578 579 M HA 0.358 4.731 4.480 -0.177 0.000 0.276 579 M C -0.823 175.438 176.300 -0.064 0.000 1.245 579 M CA -0.939 54.254 55.300 -0.179 0.000 0.871 579 M CB 1.859 34.398 32.600 -0.102 0.000 1.722 579 M HN 0.427 nan 8.290 nan 0.000 0.473 580 N N 1.068 119.725 118.700 -0.071 0.000 2.708 580 N HA -0.190 4.444 4.740 -0.177 0.000 0.249 580 N C -0.893 174.624 175.510 0.011 0.000 1.097 580 N CA 1.607 54.642 53.050 -0.025 0.000 0.710 580 N CB -1.204 37.264 38.487 -0.031 0.000 1.032 580 N HN 0.959 nan 8.380 nan 0.000 0.551 581 K N -2.211 118.212 120.400 0.039 0.000 3.209 581 K HA -0.247 3.966 4.320 -0.177 0.000 0.289 581 K C -0.615 176.077 176.600 0.154 0.000 1.191 581 K CA 1.315 57.689 56.287 0.144 0.000 0.851 581 K CB -1.120 31.433 32.500 0.087 0.000 1.242 581 K HN 0.565 nan 8.250 nan 0.000 0.480 582 E N 0.774 121.075 120.200 0.167 0.000 2.195 582 E HA 0.283 4.527 4.350 -0.177 0.000 0.271 582 E C -0.113 176.562 176.600 0.125 0.000 0.923 582 E CA -1.111 55.351 56.400 0.103 0.000 0.790 582 E CB 1.183 30.908 29.700 0.041 0.000 1.155 582 E HN 0.196 nan 8.360 nan 0.000 0.402 583 N N 1.867 120.563 118.700 -0.006 0.000 2.746 583 N HA -0.180 4.454 4.740 -0.177 0.000 0.250 583 N C -0.090 175.275 175.510 -0.241 0.000 1.055 583 N CA 0.562 53.550 53.050 -0.104 0.000 0.699 583 N CB -0.701 37.758 38.487 -0.046 0.000 0.919 583 N HN 0.545 nan 8.380 nan 0.000 0.548 584 K N -0.076 120.089 120.400 -0.392 0.000 2.283 584 K HA -0.005 4.209 4.320 -0.177 0.000 0.202 584 K C 0.731 176.835 176.600 -0.828 0.000 1.048 584 K CA 0.964 56.846 56.287 -0.675 0.000 0.948 584 K CB 0.105 32.347 32.500 -0.430 0.000 0.742 584 K HN 0.377 nan 8.250 nan 0.000 0.458 585 R N -0.170 119.749 120.500 -0.968 0.000 2.700 585 R HA 0.111 4.345 4.340 -0.177 0.000 0.399 585 R C 0.812 176.204 176.300 -1.513 0.000 1.115 585 R CA -0.231 54.778 56.100 -1.819 0.000 1.058 585 R CB 1.139 30.597 30.300 -1.403 0.000 1.389 585 R HN 0.073 nan 8.270 nan 0.000 0.582 586 G N -0.021 108.090 108.800 -1.148 0.000 3.262 586 G HA2 -0.077 3.776 3.960 -0.177 0.000 0.228 586 G HA3 -0.077 3.776 3.960 -0.177 0.000 0.228 586 G C 0.736 174.912 174.900 -1.208 0.000 1.197 586 G CA -0.380 44.228 45.100 -0.820 0.000 0.819 586 G HN 0.327 nan 8.290 nan 0.000 0.531 587 W N 0.597 121.030 121.300 -1.444 0.000 2.275 587 W HA -0.209 4.345 4.660 -0.177 0.000 0.321 587 W C 0.988 176.946 176.519 -0.934 0.000 1.269 587 W CA 0.927 57.337 57.345 -1.558 0.000 1.274 587 W CB -0.946 27.565 29.460 -1.582 0.000 1.141 587 W HN 0.389 nan 8.180 nan 0.000 0.493 588 Y N 0.316 120.574 120.300 -0.070 0.000 2.607 588 Y HA 0.102 4.546 4.550 -0.177 0.000 0.266 588 Y C 2.187 178.123 175.900 0.059 0.000 1.178 588 Y CA 0.414 58.550 58.100 0.060 0.000 1.226 588 Y CB -1.255 37.279 38.460 0.123 0.000 1.144 588 Y HN -0.102 nan 8.280 nan 0.000 0.528 589 T N -4.455 110.154 114.554 0.092 0.000 3.098 589 T HA -0.048 4.196 4.350 -0.177 0.000 0.266 589 T C 1.236 176.043 174.700 0.179 0.000 1.145 589 T CA 1.254 63.441 62.100 0.146 0.000 1.092 589 T CB -0.154 68.774 68.868 0.100 0.000 0.908 589 T HN 0.140 nan 8.240 nan 0.000 0.526 590 S N 0.617 116.428 115.700 0.186 0.000 2.819 590 S HA 0.211 4.574 4.470 -0.177 0.000 0.249 590 S C -0.216 174.655 174.600 0.453 0.000 1.030 590 S CA -0.492 57.861 58.200 0.256 0.000 1.052 590 S CB 0.395 63.698 63.200 0.171 0.000 1.017 590 S HN 0.330 nan 8.310 nan 0.000 0.576 591 D N 2.283 122.932 120.400 0.415 0.000 2.870 591 D HA 0.378 4.911 4.640 -0.177 0.000 0.241 591 D C 1.140 177.565 176.300 0.209 0.000 1.234 591 D CA 0.330 54.577 54.000 0.412 0.000 0.844 591 D CB -0.366 40.644 40.800 0.350 0.000 1.051 591 D HN 0.456 nan 8.370 nan 0.000 0.469 592 G N 1.216 110.197 108.800 0.302 0.000 2.171 592 G HA2 -0.309 3.544 3.960 -0.177 0.000 0.238 592 G HA3 -0.309 3.544 3.960 -0.177 0.000 0.238 592 G C 0.298 175.415 174.900 0.362 0.000 1.039 592 G CA 0.006 45.323 45.100 0.362 0.000 0.759 592 G HN 0.413 nan 8.290 nan 0.000 0.501 593 M N 0.424 120.172 119.600 0.247 0.000 2.233 593 M HA 0.670 5.044 4.480 -0.177 0.000 0.350 593 M C 0.400 176.817 176.300 0.195 0.000 1.176 593 M CA -0.688 54.739 55.300 0.212 0.000 1.150 593 M CB 0.289 32.956 32.600 0.112 0.000 1.530 593 M HN 0.556 nan 8.290 nan 0.000 0.459 594 F N 3.277 123.267 119.950 0.067 0.000 2.579 594 F HA 0.725 5.146 4.527 -0.177 0.000 0.324 594 F C -2.310 173.418 175.800 -0.121 0.000 1.058 594 F CA -1.052 56.947 58.000 -0.002 0.000 0.944 594 F CB 0.868 40.049 39.000 0.302 0.000 1.245 594 F HN 0.467 nan 8.300 nan 0.000 0.477 595 Y N 2.409 122.538 120.300 -0.285 0.000 2.446 595 Y HA 0.660 5.103 4.550 -0.177 0.000 0.345 595 Y C -1.117 174.707 175.900 -0.127 0.000 0.984 595 Y CA -1.118 56.737 58.100 -0.409 0.000 1.058 595 Y CB 2.148 40.261 38.460 -0.580 0.000 1.220 595 Y HN 0.796 nan 8.280 nan 0.000 0.455 596 L N 3.722 124.954 121.223 0.014 0.000 2.349 596 L HA 0.560 4.794 4.340 -0.177 0.000 0.278 596 L C -2.068 174.764 176.870 -0.063 0.000 0.996 596 L CA -0.890 54.061 54.840 0.184 0.000 0.825 596 L CB 0.628 42.840 42.059 0.256 0.000 1.243 596 L HN 0.476 nan 8.230 nan 0.000 0.412 597 Y N 5.419 125.942 120.300 0.372 0.000 2.417 597 Y HA 0.482 4.926 4.550 -0.177 0.000 0.336 597 Y C 0.304 176.378 175.900 0.289 0.000 0.961 597 Y CA -0.574 57.714 58.100 0.313 0.000 1.215 597 Y CB 0.704 39.339 38.460 0.292 0.000 1.120 597 Y HN 0.793 nan 8.280 nan 0.000 0.499 598 N N -0.117 118.754 118.700 0.286 0.000 3.369 598 N HA 0.356 4.989 4.740 -0.177 0.000 0.362 598 N C 1.391 177.015 175.510 0.190 0.000 1.523 598 N CA -0.332 52.858 53.050 0.233 0.000 0.684 598 N CB -0.221 38.342 38.487 0.127 0.000 1.796 598 N HN 0.452 nan 8.380 nan 0.000 0.641 599 G N -1.461 107.421 108.800 0.136 0.000 2.501 599 G HA2 -0.187 3.667 3.960 -0.177 0.000 0.220 599 G HA3 -0.187 3.667 3.960 -0.177 0.000 0.220 599 G C -0.045 174.898 174.900 0.073 0.000 1.114 599 G CA 1.064 46.228 45.100 0.105 0.000 0.757 599 G HN 0.720 nan 8.290 nan 0.000 0.559 600 D N 0.242 120.672 120.400 0.049 0.000 2.494 600 D HA 0.253 4.787 4.640 -0.177 0.000 0.217 600 D C 1.442 177.752 176.300 0.017 0.000 1.153 600 D CA -0.579 53.422 54.000 0.000 0.000 0.954 600 D CB 0.458 41.242 40.800 -0.027 0.000 1.034 600 D HN -0.108 nan 8.370 nan 0.000 0.518 601 L N 2.393 123.627 121.223 0.018 0.000 2.353 601 L HA -0.096 4.138 4.340 -0.177 0.000 0.220 601 L C 2.321 179.065 176.870 -0.211 0.000 1.133 601 L CA 1.242 56.125 54.840 0.072 0.000 0.798 601 L CB -0.688 41.461 42.059 0.149 0.000 0.922 601 L HN 0.455 nan 8.230 nan 0.000 0.445 602 S N -2.659 112.716 115.700 -0.541 0.000 2.593 602 S HA -0.105 4.258 4.470 -0.177 0.000 0.217 602 S C 1.989 176.392 174.600 -0.328 0.000 0.966 602 S CA -0.077 57.648 58.200 -0.791 0.000 0.914 602 S CB -0.676 62.076 63.200 -0.747 0.000 0.776 602 S HN 0.514 nan 8.310 nan 0.000 0.523 603 H N 1.350 120.228 119.070 -0.321 0.000 2.289 603 H HA -0.197 4.253 4.556 -0.177 0.000 0.294 603 H C 0.499 175.451 175.328 -0.627 0.000 1.095 603 H CA 2.275 58.032 56.048 -0.485 0.000 1.256 603 H CB -0.380 28.982 29.762 -0.667 0.000 1.359 603 H HN 0.619 nan 8.280 nan 0.000 0.487 604 Y N 0.597 120.774 120.300 -0.205 0.000 2.470 604 Y HA 0.182 4.625 4.550 -0.177 0.000 0.284 604 Y C 1.063 176.949 175.900 -0.023 0.000 1.188 604 Y CA -0.190 57.661 58.100 -0.414 0.000 1.269 604 Y CB 0.408 38.756 38.460 -0.187 0.000 1.094 604 Y HN -0.000 nan 8.280 nan 0.000 0.518 605 S N -1.391 114.371 115.700 0.103 0.000 2.795 605 S HA 0.245 4.609 4.470 -0.177 0.000 0.308 605 S C -0.395 174.323 174.600 0.197 0.000 1.098 605 S CA -0.784 57.566 58.200 0.250 0.000 0.934 605 S CB 0.787 64.157 63.200 0.282 0.000 1.300 605 S HN 0.225 nan 8.310 nan 0.000 0.566 606 D N 0.602 121.169 120.400 0.277 0.000 2.708 606 D HA -0.125 4.409 4.640 -0.177 0.000 0.236 606 D C 0.721 177.149 176.300 0.213 0.000 1.146 606 D CA 1.510 55.648 54.000 0.229 0.000 0.662 606 D CB -1.609 39.266 40.800 0.126 0.000 1.059 606 D HN 1.158 nan 8.370 nan 0.000 0.428 607 G N -0.995 108.018 108.800 0.354 0.000 2.136 607 G HA2 -0.455 3.398 3.960 -0.177 0.000 0.242 607 G HA3 -0.455 3.398 3.960 -0.177 0.000 0.242 607 G C 0.608 175.480 174.900 -0.045 0.000 0.989 607 G CA 0.762 45.961 45.100 0.164 0.000 0.682 607 G HN 0.519 nan 8.290 nan 0.000 0.522 608 Y N -0.317 119.925 120.300 -0.096 0.000 2.097 608 Y HA -0.087 4.356 4.550 -0.177 0.000 0.282 608 Y C 2.560 178.255 175.900 -0.341 0.000 1.152 608 Y CA 2.680 60.647 58.100 -0.222 0.000 1.136 608 Y CB -0.347 37.893 38.460 -0.368 0.000 0.975 608 Y HN 0.360 nan 8.280 nan 0.000 0.498 609 W N 1.102 122.354 121.300 -0.079 0.000 2.342 609 W HA -0.144 4.410 4.660 -0.177 0.000 0.297 609 W C -0.412 175.772 176.519 -0.558 0.000 1.213 609 W CA 1.354 58.524 57.345 -0.291 0.000 1.251 609 W CB -1.440 27.981 29.460 -0.066 0.000 1.136 609 W HN 0.220 nan 8.180 nan 0.000 0.526 610 P HA 0.041 nan 4.420 nan 0.000 0.245 610 P C 1.007 178.065 177.300 -0.402 0.000 1.206 610 P CA 1.631 64.382 63.100 -0.581 0.000 0.781 610 P CB 0.233 31.359 31.700 -0.956 0.000 0.994 611 T N -4.244 110.079 114.554 -0.385 0.000 2.971 611 T HA 0.128 4.372 4.350 -0.177 0.000 0.252 611 T C 0.781 175.146 174.700 -0.559 0.000 1.022 611 T CA -0.127 61.800 62.100 -0.287 0.000 0.980 611 T CB -0.682 68.166 68.868 -0.033 0.000 1.044 611 T HN -0.119 nan 8.240 nan 0.000 0.501 612 V N 3.518 122.953 119.914 -0.799 0.000 2.740 612 V HA 0.268 4.282 4.120 -0.177 0.000 0.303 612 V C 0.144 175.814 176.094 -0.707 0.000 1.054 612 V CA -0.598 60.998 62.300 -1.174 0.000 1.106 612 V CB 0.486 31.541 31.823 -1.281 0.000 0.957 612 V HN 0.550 nan 8.190 nan 0.000 0.486 613 N N 8.378 126.703 118.700 -0.625 0.000 2.399 613 N HA 0.233 4.867 4.740 -0.177 0.000 0.259 613 N C -1.311 174.103 175.510 -0.160 0.000 1.160 613 N CA -1.862 51.020 53.050 -0.280 0.000 0.946 613 N CB 1.346 39.718 38.487 -0.192 0.000 1.156 613 N HN 0.506 nan 8.380 nan 0.000 0.489 614 P HA -0.134 nan 4.420 nan 0.000 0.225 614 P C 0.399 177.738 177.300 0.066 0.000 1.148 614 P CA 1.166 64.186 63.100 -0.133 0.000 0.779 614 P CB 0.020 31.497 31.700 -0.371 0.000 0.780 615 Y N 0.422 120.857 120.300 0.225 0.000 2.511 615 Y HA 0.129 4.573 4.550 -0.177 0.000 0.279 615 Y C 1.393 177.383 175.900 0.150 0.000 1.157 615 Y CA 0.646 58.922 58.100 0.292 0.000 1.300 615 Y CB 0.086 38.648 38.460 0.170 0.000 1.052 615 Y HN -0.092 nan 8.280 nan 0.000 0.529 616 K N 0.225 120.737 120.400 0.186 0.000 3.271 616 K HA 0.223 4.437 4.320 -0.177 0.000 0.192 616 K C -0.689 175.933 176.600 0.036 0.000 1.108 616 K CA -0.324 56.011 56.287 0.079 0.000 0.902 616 K CB 0.436 32.951 32.500 0.024 0.000 0.889 616 K HN -0.038 nan 8.250 nan 0.000 0.520 617 M N 2.916 122.565 119.600 0.081 0.000 2.248 617 M HA 0.091 4.465 4.480 -0.177 0.000 0.345 617 M C -2.130 174.199 176.300 0.048 0.000 1.243 617 M CA -2.726 52.603 55.300 0.048 0.000 1.090 617 M CB -0.703 31.967 32.600 0.117 0.000 1.683 617 M HN 0.079 nan 8.290 nan 0.000 0.450 618 P HA 0.041 nan 4.420 nan 0.000 0.260 618 P C 0.839 178.315 177.300 0.294 0.000 1.185 618 P CA 1.046 64.161 63.100 0.025 0.000 0.763 618 P CB 0.337 31.819 31.700 -0.363 0.000 0.776 619 G N 2.384 111.474 108.800 0.483 0.000 2.217 619 G HA2 -0.225 3.629 3.960 -0.177 0.000 0.246 619 G HA3 -0.225 3.629 3.960 -0.177 0.000 0.246 619 G C 0.304 175.444 174.900 0.400 0.000 0.990 619 G CA 0.348 45.823 45.100 0.625 0.000 0.627 619 G HN 0.878 nan 8.290 nan 0.000 0.522 620 T N -0.509 114.189 114.554 0.240 0.000 2.909 620 T HA 0.589 4.833 4.350 -0.177 0.000 0.289 620 T C -0.010 174.729 174.700 0.066 0.000 1.005 620 T CA 0.539 62.711 62.100 0.120 0.000 1.084 620 T CB 1.971 70.881 68.868 0.071 0.000 0.975 620 T HN 0.351 nan 8.240 nan 0.000 0.509 621 T N 4.027 118.592 114.554 0.018 0.000 2.772 621 T HA 0.539 4.782 4.350 -0.177 0.000 0.288 621 T C -0.563 174.215 174.700 0.130 0.000 0.994 621 T CA -0.728 61.453 62.100 0.134 0.000 0.951 621 T CB 0.751 69.763 68.868 0.239 0.000 0.933 621 T HN 0.691 nan 8.240 nan 0.000 0.447 622 E N 1.466 121.732 120.200 0.110 0.000 2.449 622 E HA 0.457 4.701 4.350 -0.177 0.000 0.278 622 E C -0.274 176.397 176.600 0.119 0.000 0.992 622 E CA -0.804 55.639 56.400 0.073 0.000 0.807 622 E CB 1.558 31.099 29.700 -0.266 0.000 1.350 622 E HN 0.641 nan 8.360 nan 0.000 0.462 623 T N -2.203 112.445 114.554 0.156 0.000 2.862 623 T HA 0.280 4.524 4.350 -0.177 0.000 0.276 623 T C 0.524 175.310 174.700 0.143 0.000 0.974 623 T CA -0.599 61.590 62.100 0.149 0.000 0.966 623 T CB 0.672 69.640 68.868 0.167 0.000 1.072 623 T HN 0.459 nan 8.240 nan 0.000 0.538 624 D N -0.511 119.947 120.400 0.097 0.000 2.395 624 D HA 0.238 4.772 4.640 -0.177 0.000 0.226 624 D C 0.718 177.034 176.300 0.028 0.000 1.146 624 D CA -0.538 53.488 54.000 0.044 0.000 0.830 624 D CB -0.744 40.042 40.800 -0.024 0.000 0.958 624 D HN 0.769 nan 8.370 nan 0.000 0.501 625 A N 1.547 124.452 122.820 0.141 0.000 2.498 625 A HA 0.251 4.465 4.320 -0.177 0.000 0.239 625 A C 0.961 178.612 177.584 0.112 0.000 1.068 625 A CA -0.531 51.597 52.037 0.152 0.000 0.766 625 A CB 0.325 19.506 19.000 0.302 0.000 1.003 625 A HN 0.315 nan 8.150 nan 0.000 0.497 626 K N 2.211 122.630 120.400 0.031 0.000 2.355 626 K HA 0.293 4.507 4.320 -0.177 0.000 0.270 626 K C -0.626 175.919 176.600 -0.092 0.000 1.003 626 K CA -0.131 56.154 56.287 -0.005 0.000 0.957 626 K CB 0.598 33.085 32.500 -0.021 0.000 0.939 626 K HN 0.573 nan 8.250 nan 0.000 0.482 627 R N 0.524 120.857 120.500 -0.278 0.000 2.711 627 R HA 0.458 4.692 4.340 -0.177 0.000 0.284 627 R C -0.704 175.280 176.300 -0.526 0.000 0.968 627 R CA -0.925 54.650 56.100 -0.876 0.000 0.924 627 R CB 2.000 30.974 30.300 -2.211 0.000 1.162 627 R HN 0.860 nan 8.270 nan 0.000 0.465 628 A N 1.256 123.858 122.820 -0.364 0.000 2.309 628 A HA 0.275 4.489 4.320 -0.177 0.000 0.298 628 A C 0.281 177.975 177.584 0.184 0.000 1.165 628 A CA -0.484 51.533 52.037 -0.034 0.000 0.821 628 A CB 0.407 19.404 19.000 -0.005 0.000 1.102 628 A HN 0.621 nan 8.150 nan 0.000 0.500 629 D N 1.346 121.881 120.400 0.225 0.000 2.218 629 D HA -0.129 4.405 4.640 -0.177 0.000 0.204 629 D C 2.104 178.479 176.300 0.125 0.000 0.976 629 D CA 1.946 56.046 54.000 0.166 0.000 0.853 629 D CB -0.068 40.765 40.800 0.055 0.000 0.939 629 D HN 0.642 nan 8.370 nan 0.000 0.481 630 S N -0.070 115.740 115.700 0.183 0.000 2.555 630 S HA -0.063 4.301 4.470 -0.177 0.000 0.230 630 S C 0.624 175.391 174.600 0.279 0.000 0.978 630 S CA -0.147 58.201 58.200 0.247 0.000 0.934 630 S CB 0.016 63.309 63.200 0.155 0.000 0.766 630 S HN -0.052 nan 8.310 nan 0.000 0.533 631 D N 2.675 123.235 120.400 0.266 0.000 2.378 631 D HA 0.395 4.929 4.640 -0.177 0.000 0.238 631 D C 0.658 177.177 176.300 0.364 0.000 1.180 631 D CA 0.757 54.914 54.000 0.262 0.000 0.895 631 D CB 0.987 41.905 40.800 0.197 0.000 1.192 631 D HN 0.522 nan 8.370 nan 0.000 0.438 632 T N -2.765 111.909 114.554 0.201 0.000 2.907 632 T HA 0.691 4.935 4.350 -0.177 0.000 0.290 632 T C 0.548 175.165 174.700 -0.138 0.000 1.066 632 T CA -1.007 61.089 62.100 -0.006 0.000 1.012 632 T CB 1.318 70.147 68.868 -0.064 0.000 1.184 632 T HN 0.264 nan 8.240 nan 0.000 0.522 633 G N 0.782 109.291 108.800 -0.485 0.000 2.664 633 G HA2 0.507 4.360 3.960 -0.177 0.000 0.242 633 G HA3 0.507 4.360 3.960 -0.177 0.000 0.242 633 G C -0.602 174.265 174.900 -0.054 0.000 1.225 633 G CA -0.408 44.468 45.100 -0.372 0.000 0.849 633 G HN 0.734 nan 8.290 nan 0.000 0.581 634 K N -1.144 119.279 120.400 0.039 0.000 2.495 634 K HA 0.510 4.724 4.320 -0.177 0.000 0.268 634 K C -0.259 176.480 176.600 0.233 0.000 1.008 634 K CA -0.694 55.680 56.287 0.145 0.000 0.882 634 K CB 1.791 34.434 32.500 0.239 0.000 1.443 634 K HN 0.535 nan 8.250 nan 0.000 0.447 635 V N -1.373 118.715 119.914 0.290 0.000 2.966 635 V HA 0.557 4.570 4.120 -0.177 0.000 0.317 635 V C -0.015 176.354 176.094 0.459 0.000 1.070 635 V CA -1.129 61.411 62.300 0.400 0.000 1.008 635 V CB 1.272 33.226 31.823 0.219 0.000 1.070 635 V HN 0.618 nan 8.190 nan 0.000 0.457 636 L N 3.096 124.493 121.223 0.290 0.000 2.350 636 L HA 0.528 4.762 4.340 -0.177 0.000 0.275 636 L C -1.712 175.175 176.870 0.029 0.000 1.099 636 L CA -1.312 53.527 54.840 -0.002 0.000 0.808 636 L CB 1.305 43.057 42.059 -0.513 0.000 1.149 636 L HN 0.484 nan 8.230 nan 0.000 0.442 637 P HA -0.078 nan 4.420 nan 0.000 0.217 637 P C -0.157 177.158 177.300 0.025 0.000 1.150 637 P CA 0.819 63.937 63.100 0.030 0.000 0.832 637 P CB 0.219 31.931 31.700 0.019 0.000 0.787 638 S N -1.462 114.248 115.700 0.017 0.000 2.616 638 S HA 0.542 4.906 4.470 -0.177 0.000 0.277 638 S C 0.901 175.526 174.600 0.042 0.000 1.234 638 S CA -0.242 57.986 58.200 0.046 0.000 1.028 638 S CB 0.794 64.049 63.200 0.091 0.000 0.988 638 S HN 0.022 nan 8.310 nan 0.000 0.522 639 A N 3.307 126.168 122.820 0.068 0.000 2.348 639 A HA 0.337 4.551 4.320 -0.177 0.000 0.224 639 A C 0.327 177.957 177.584 0.077 0.000 1.227 639 A CA -0.290 51.778 52.037 0.052 0.000 0.885 639 A CB -0.303 18.721 19.000 0.042 0.000 0.933 639 A HN 0.734 nan 8.150 nan 0.000 0.506 640 F N 1.727 121.637 119.950 -0.066 0.000 2.661 640 F HA 0.436 4.857 4.527 -0.177 0.000 0.356 640 F C -0.486 175.277 175.800 -0.061 0.000 1.244 640 F CA -0.457 57.477 58.000 -0.111 0.000 1.290 640 F CB 0.045 38.946 39.000 -0.165 0.000 1.677 640 F HN -0.086 nan 8.300 nan 0.000 0.649 641 V N 2.477 122.277 119.914 -0.191 0.000 2.668 641 V HA 0.891 4.905 4.120 -0.177 0.000 0.304 641 V C -0.021 176.009 176.094 -0.107 0.000 1.071 641 V CA -0.434 61.795 62.300 -0.118 0.000 0.894 641 V CB 1.266 33.079 31.823 -0.016 0.000 1.008 641 V HN 0.664 nan 8.190 nan 0.000 0.425 642 G N 2.507 111.254 108.800 -0.088 0.000 2.328 642 G HA2 0.565 4.419 3.960 -0.177 0.000 0.295 642 G HA3 0.565 4.419 3.960 -0.177 0.000 0.295 642 G C -1.232 173.672 174.900 0.005 0.000 1.413 642 G CA -0.402 44.719 45.100 0.035 0.000 0.817 642 G HN 0.532 nan 8.290 nan 0.000 0.546 643 T N 0.216 114.749 114.554 -0.035 0.000 2.848 643 T HA 0.644 4.888 4.350 -0.177 0.000 0.285 643 T C -0.351 174.226 174.700 -0.203 0.000 0.995 643 T CA -0.392 61.646 62.100 -0.104 0.000 0.970 643 T CB 1.629 70.422 68.868 -0.124 0.000 0.976 643 T HN 0.786 nan 8.240 nan 0.000 0.441 644 S N 2.576 118.210 115.700 -0.110 0.000 2.438 644 S HA 0.437 4.801 4.470 -0.177 0.000 0.316 644 S C -0.397 174.158 174.600 -0.075 0.000 1.084 644 S CA -0.821 57.312 58.200 -0.111 0.000 1.107 644 S CB 0.165 63.340 63.200 -0.042 0.000 0.981 644 S HN 0.638 nan 8.310 nan 0.000 0.466 645 K N 4.711 125.048 120.400 -0.104 0.000 2.183 645 K HA 0.358 4.572 4.320 -0.177 0.000 0.274 645 K C 0.416 177.003 176.600 -0.021 0.000 1.009 645 K CA -0.722 55.529 56.287 -0.059 0.000 0.888 645 K CB 1.140 33.585 32.500 -0.091 0.000 1.078 645 K HN 0.594 nan 8.250 nan 0.000 0.459 646 L N 3.548 124.779 121.223 0.013 0.000 2.189 646 L HA 0.183 4.417 4.340 -0.177 0.000 0.199 646 L C -0.215 176.666 176.870 0.019 0.000 1.074 646 L CA 1.641 56.499 54.840 0.029 0.000 0.783 646 L CB 0.008 42.105 42.059 0.062 0.000 0.955 646 L HN 0.971 nan 8.230 nan 0.000 0.460 647 D N -3.829 116.582 120.400 0.017 0.000 3.057 647 D HA 0.150 4.684 4.640 -0.177 0.000 0.328 647 D C 0.081 176.388 176.300 0.012 0.000 1.317 647 D CA -0.292 53.717 54.000 0.014 0.000 0.973 647 D CB -0.343 40.469 40.800 0.019 0.000 1.424 647 D HN -0.178 nan 8.370 nan 0.000 0.569 648 D N -0.910 119.500 120.400 0.016 0.000 2.371 648 D HA 0.138 4.672 4.640 -0.177 0.000 0.221 648 D C 0.958 177.255 176.300 -0.006 0.000 0.986 648 D CA 1.158 55.172 54.000 0.023 0.000 0.899 648 D CB 0.290 41.112 40.800 0.037 0.000 0.902 648 D HN 0.456 nan 8.370 nan 0.000 0.530 649 A N -0.280 122.533 122.820 -0.011 0.000 2.427 649 A HA 0.121 4.334 4.320 -0.177 0.000 0.225 649 A C 0.438 178.020 177.584 -0.003 0.000 1.257 649 A CA -0.265 51.754 52.037 -0.030 0.000 0.985 649 A CB 0.687 19.663 19.000 -0.040 0.000 1.136 649 A HN -0.038 nan 8.150 nan 0.000 0.538 650 N N 0.249 118.959 118.700 0.017 0.000 2.296 650 N HA 0.678 5.311 4.740 -0.177 0.000 0.294 650 N C -0.870 174.667 175.510 0.046 0.000 1.033 650 N CA 0.318 53.394 53.050 0.043 0.000 0.839 650 N CB 2.184 40.708 38.487 0.062 0.000 1.395 650 N HN 0.364 nan 8.380 nan 0.000 0.479 651 A N 0.895 123.748 122.820 0.055 0.000 2.610 651 A HA 0.784 4.998 4.320 -0.177 0.000 0.291 651 A C -1.144 176.463 177.584 0.037 0.000 1.086 651 A CA -0.532 51.527 52.037 0.037 0.000 0.677 651 A CB 1.574 20.576 19.000 0.004 0.000 1.278 651 A HN 0.388 nan 8.150 nan 0.000 0.414 652 T N 0.413 114.968 114.554 0.002 0.000 2.893 652 T HA 0.797 5.041 4.350 -0.177 0.000 0.293 652 T C -0.348 174.298 174.700 -0.091 0.000 1.027 652 T CA 0.244 62.289 62.100 -0.091 0.000 0.988 652 T CB 1.691 70.534 68.868 -0.042 0.000 1.043 652 T HN 1.819 nan 8.240 nan 0.000 0.461 653 A N 1.621 124.381 122.820 -0.100 0.000 2.515 653 A HA 0.964 5.178 4.320 -0.177 0.000 0.296 653 A C -0.448 177.219 177.584 0.138 0.000 1.094 653 A CA -0.810 51.252 52.037 0.042 0.000 0.718 653 A CB 2.280 21.348 19.000 0.112 0.000 1.307 653 A HN 0.755 nan 8.150 nan 0.000 0.408 654 T N 0.353 114.995 114.554 0.147 0.000 2.868 654 T HA 0.672 4.915 4.350 -0.177 0.000 0.306 654 T C -1.521 173.328 174.700 0.250 0.000 1.224 654 T CA -0.370 61.836 62.100 0.177 0.000 1.012 654 T CB 1.186 70.044 68.868 -0.017 0.000 1.221 654 T HN 1.004 nan 8.240 nan 0.000 0.499 655 M N 3.549 123.362 119.600 0.356 0.000 2.206 655 M HA 0.371 4.745 4.480 -0.177 0.000 0.272 655 M C -1.677 174.865 176.300 0.404 0.000 1.012 655 M CA -0.601 54.915 55.300 0.360 0.000 0.986 655 M CB 1.568 34.480 32.600 0.521 0.000 1.740 655 M HN 0.589 nan 8.290 nan 0.000 0.472 656 D N 4.666 125.297 120.400 0.383 0.000 2.508 656 D HA 0.129 4.663 4.640 -0.177 0.000 0.224 656 D C -1.187 175.321 176.300 0.346 0.000 1.171 656 D CA 0.145 54.400 54.000 0.426 0.000 1.006 656 D CB -0.143 40.916 40.800 0.433 0.000 1.073 656 D HN 0.408 nan 8.370 nan 0.000 0.513 657 F N 2.425 122.517 119.950 0.237 0.000 2.443 657 F HA 0.385 4.806 4.527 -0.177 0.000 0.353 657 F C -0.046 175.864 175.800 0.183 0.000 1.101 657 F CA 0.002 58.124 58.000 0.203 0.000 1.226 657 F CB 1.012 40.166 39.000 0.256 0.000 1.140 657 F HN 0.022 nan 8.300 nan 0.000 0.557 658 T N 6.374 120.436 114.554 -0.820 0.000 2.921 658 T HA 0.233 4.476 4.350 -0.177 0.000 0.297 658 T C -0.558 173.535 174.700 -1.011 0.000 1.013 658 T CA -0.999 60.703 62.100 -0.663 0.000 0.990 658 T CB 1.062 69.784 68.868 -0.244 0.000 1.023 658 T HN 0.705 nan 8.240 nan 0.000 0.447 659 N N 2.221 120.517 118.700 -0.672 0.000 2.327 659 N HA 0.057 4.691 4.740 -0.177 0.000 0.257 659 N C 1.769 177.317 175.510 0.063 0.000 1.281 659 N CA -0.868 52.082 53.050 -0.167 0.000 0.942 659 N CB 0.416 39.022 38.487 0.199 0.000 1.199 659 N HN 0.869 nan 8.380 nan 0.000 0.532 660 W N 1.001 122.425 121.300 0.206 0.000 2.331 660 W HA -0.188 4.366 4.660 -0.177 0.000 0.291 660 W C 0.227 176.818 176.519 0.120 0.000 1.214 660 W CA 1.527 58.991 57.345 0.199 0.000 1.228 660 W CB -1.180 28.421 29.460 0.234 0.000 1.135 660 W HN 0.795 nan 8.180 nan 0.000 0.537 661 N N 0.339 118.451 118.700 -0.980 0.000 2.275 661 N HA 0.125 4.758 4.740 -0.177 0.000 0.236 661 N C -0.146 175.095 175.510 -0.448 0.000 1.154 661 N CA -0.172 52.340 53.050 -0.896 0.000 0.866 661 N CB -0.146 37.413 38.487 -1.547 0.000 1.093 661 N HN -0.144 nan 8.380 nan 0.000 0.515 662 Q N 0.345 119.972 119.800 -0.288 0.000 2.451 662 Q HA -0.167 4.067 4.340 -0.177 0.000 0.305 662 Q C 0.366 176.270 176.000 -0.160 0.000 1.345 662 Q CA 1.494 57.190 55.803 -0.178 0.000 0.854 662 Q CB -2.335 26.329 28.738 -0.122 0.000 1.162 662 Q HN 0.761 nan 8.270 nan 0.000 0.440 663 T N -3.970 110.484 114.554 -0.168 0.000 2.975 663 T HA 0.473 4.717 4.350 -0.177 0.000 0.257 663 T C 0.338 175.013 174.700 -0.042 0.000 1.003 663 T CA 0.117 62.156 62.100 -0.103 0.000 0.932 663 T CB 0.571 69.373 68.868 -0.110 0.000 1.087 663 T HN 0.326 nan 8.240 nan 0.000 0.512 664 L N 2.022 123.224 121.223 -0.035 0.000 2.422 664 L HA 0.766 5.000 4.340 -0.177 0.000 0.264 664 L C -1.162 175.713 176.870 0.008 0.000 0.984 664 L CA -0.391 54.469 54.840 0.033 0.000 0.819 664 L CB 2.369 44.507 42.059 0.132 0.000 1.330 664 L HN 0.340 nan 8.230 nan 0.000 0.410 665 T N 1.213 115.803 114.554 0.059 0.000 2.901 665 T HA 0.978 5.222 4.350 -0.177 0.000 0.293 665 T C -0.813 173.992 174.700 0.175 0.000 1.084 665 T CA -0.293 61.856 62.100 0.081 0.000 1.008 665 T CB 2.050 70.937 68.868 0.031 0.000 1.170 665 T HN 1.216 nan 8.240 nan 0.000 0.509 666 A N 1.150 124.130 122.820 0.267 0.000 2.573 666 A HA 0.551 4.765 4.320 -0.177 0.000 0.299 666 A C -1.676 176.105 177.584 0.329 0.000 1.060 666 A CA -0.884 51.282 52.037 0.215 0.000 0.736 666 A CB 0.633 19.798 19.000 0.275 0.000 1.280 666 A HN 0.934 nan 8.150 nan 0.000 0.401 667 H N 1.985 121.035 119.070 -0.034 0.000 2.820 667 H HA 0.374 4.824 4.556 -0.177 0.000 0.278 667 H C -0.229 175.067 175.328 -0.053 0.000 1.142 667 H CA 0.231 56.239 56.048 -0.066 0.000 1.346 667 H CB 0.490 30.010 29.762 -0.405 0.000 1.438 667 H HN 0.479 nan 8.280 nan 0.000 0.473 668 K N 2.151 122.622 120.400 0.118 0.000 2.185 668 K HA 0.566 4.779 4.320 -0.177 0.000 0.269 668 K C -0.276 176.029 176.600 -0.491 0.000 0.987 668 K CA -0.508 55.655 56.287 -0.205 0.000 0.865 668 K CB 1.565 33.988 32.500 -0.129 0.000 1.090 668 K HN 0.370 nan 8.250 nan 0.000 0.450 669 S N 1.499 116.771 115.700 -0.713 0.000 2.595 669 S HA 0.540 4.904 4.470 -0.177 0.000 0.281 669 S C -1.417 172.683 174.600 -0.833 0.000 1.117 669 S CA -0.941 56.911 58.200 -0.580 0.000 0.873 669 S CB 1.257 64.381 63.200 -0.127 0.000 1.108 669 S HN 0.450 nan 8.310 nan 0.000 0.477 670 W N 1.452 122.526 121.300 -0.377 0.000 2.883 670 W HA 0.510 5.064 4.660 -0.177 0.000 0.335 670 W C -1.962 174.178 176.519 -0.632 0.000 1.083 670 W CA -0.732 56.391 57.345 -0.371 0.000 1.233 670 W CB 1.382 30.668 29.460 -0.290 0.000 1.412 670 W HN 0.519 nan 8.180 nan 0.000 0.490 671 F N 2.407 122.401 119.950 0.073 0.000 2.434 671 F HA 0.382 4.803 4.527 -0.177 0.000 0.367 671 F C 0.265 176.075 175.800 0.017 0.000 1.093 671 F CA -0.781 57.262 58.000 0.071 0.000 1.085 671 F CB 0.898 39.943 39.000 0.073 0.000 1.322 671 F HN -0.063 nan 8.300 nan 0.000 0.452 672 M N 4.873 124.528 119.600 0.092 0.000 2.156 672 M HA 0.285 4.658 4.480 -0.177 0.000 0.345 672 M C -0.405 175.936 176.300 0.068 0.000 1.398 672 M CA 0.282 55.594 55.300 0.019 0.000 1.148 672 M CB 0.406 33.009 32.600 0.006 0.000 1.663 672 M HN 0.482 nan 8.290 nan 0.000 0.464 673 L N 4.489 125.750 121.223 0.064 0.000 2.784 673 L HA 0.287 4.521 4.340 -0.177 0.000 0.241 673 L C 0.884 177.777 176.870 0.039 0.000 1.352 673 L CA -0.176 54.700 54.840 0.060 0.000 0.911 673 L CB -0.072 42.027 42.059 0.067 0.000 1.227 673 L HN 0.863 nan 8.230 nan 0.000 0.501 674 K N 1.285 121.701 120.400 0.027 0.000 10.392 674 K HA -0.302 3.912 4.320 -0.177 0.000 0.519 674 K C 0.562 177.198 176.600 0.061 0.000 0.376 674 K CA 2.500 58.791 56.287 0.007 0.000 1.951 674 K CB -0.788 31.708 32.500 -0.007 0.000 0.744 674 K HN 0.698 nan 8.250 nan 0.000 1.160 675 D N 0.962 121.437 120.400 0.124 0.000 2.538 675 D HA 0.205 4.738 4.640 -0.177 0.000 0.231 675 D C -0.299 176.126 176.300 0.208 0.000 1.229 675 D CA 0.030 54.194 54.000 0.274 0.000 0.828 675 D CB 0.270 41.168 40.800 0.163 0.000 1.035 675 D HN 0.574 nan 8.370 nan 0.000 0.495 676 K N -0.927 119.557 120.400 0.139 0.000 2.642 676 K HA 0.559 4.772 4.320 -0.177 0.000 0.290 676 K C -1.868 174.728 176.600 -0.008 0.000 1.006 676 K CA -0.945 55.351 56.287 0.014 0.000 0.869 676 K CB 0.803 33.323 32.500 0.034 0.000 1.499 676 K HN -0.116 nan 8.250 nan 0.000 0.403 677 I N 1.111 121.653 120.570 -0.045 0.000 2.499 677 I HA 0.441 4.505 4.170 -0.177 0.000 0.288 677 I C -0.729 175.469 176.117 0.134 0.000 1.048 677 I CA -0.448 60.797 61.300 -0.092 0.000 1.062 677 I CB 2.011 39.697 38.000 -0.524 0.000 1.238 677 I HN 0.848 nan 8.210 nan 0.000 0.426 678 A N 5.816 128.761 122.820 0.208 0.000 2.309 678 A HA 0.808 5.022 4.320 -0.177 0.000 0.298 678 A C -1.131 176.614 177.584 0.267 0.000 1.165 678 A CA -0.145 52.100 52.037 0.347 0.000 0.821 678 A CB 0.147 19.366 19.000 0.364 0.000 1.102 678 A HN 0.448 nan 8.150 nan 0.000 0.500 679 F N 2.017 121.927 119.950 -0.067 0.000 2.402 679 F HA 0.532 4.953 4.527 -0.177 0.000 0.355 679 F C -0.086 175.661 175.800 -0.089 0.000 1.123 679 F CA -0.409 57.460 58.000 -0.218 0.000 1.021 679 F CB 1.523 40.122 39.000 -0.669 0.000 1.160 679 F HN 0.324 nan 8.300 nan 0.000 0.451 680 L N 2.846 124.118 121.223 0.080 0.000 2.365 680 L HA 0.874 5.107 4.340 -0.177 0.000 0.273 680 L C 0.043 176.601 176.870 -0.519 0.000 1.000 680 L CA -0.842 53.941 54.840 -0.095 0.000 0.819 680 L CB 2.284 44.360 42.059 0.029 0.000 1.284 680 L HN 0.727 nan 8.230 nan 0.000 0.418 681 G N 0.793 108.913 108.800 -1.133 0.000 2.662 681 G HA2 0.663 4.517 3.960 -0.177 0.000 0.302 681 G HA3 0.663 4.517 3.960 -0.177 0.000 0.302 681 G C -1.014 173.513 174.900 -0.623 0.000 1.389 681 G CA -0.262 44.128 45.100 -1.185 0.000 0.998 681 G HN 0.609 nan 8.290 nan 0.000 0.502 682 S N 0.451 115.942 115.700 -0.348 0.000 2.685 682 S HA 0.571 4.935 4.470 -0.177 0.000 0.282 682 S C 0.329 174.741 174.600 -0.314 0.000 1.159 682 S CA -0.319 57.715 58.200 -0.276 0.000 0.833 682 S CB 1.447 64.520 63.200 -0.212 0.000 1.151 682 S HN 1.225 nan 8.310 nan 0.000 0.485 683 N N -0.264 118.245 118.700 -0.318 0.000 2.721 683 N HA -0.147 4.487 4.740 -0.177 0.000 0.249 683 N C -0.959 174.409 175.510 -0.237 0.000 1.072 683 N CA 0.305 53.139 53.050 -0.359 0.000 0.710 683 N CB -1.118 36.922 38.487 -0.745 0.000 0.993 683 N HN 0.681 nan 8.380 nan 0.000 0.547 684 I N 1.754 122.218 120.570 -0.177 0.000 2.436 684 I HA 0.024 4.087 4.170 -0.177 0.000 0.289 684 I C 0.444 176.525 176.117 -0.060 0.000 1.083 684 I CA 0.548 61.781 61.300 -0.113 0.000 1.372 684 I CB 0.842 38.711 38.000 -0.219 0.000 1.408 684 I HN 0.160 nan 8.210 nan 0.000 0.516 685 Q N 5.262 125.051 119.800 -0.018 0.000 2.397 685 Q HA 0.480 4.714 4.340 -0.177 0.000 0.275 685 Q C -0.922 175.093 176.000 0.026 0.000 1.090 685 Q CA -1.020 54.779 55.803 -0.006 0.000 0.809 685 Q CB 2.784 31.505 28.738 -0.028 0.000 1.362 685 Q HN 0.479 nan 8.270 nan 0.000 0.431 686 N N 0.042 118.758 118.700 0.026 0.000 2.430 686 N HA 0.213 4.847 4.740 -0.177 0.000 0.290 686 N C -0.649 174.869 175.510 0.014 0.000 1.063 686 N CA -0.339 52.731 53.050 0.034 0.000 0.883 686 N CB 1.733 40.257 38.487 0.061 0.000 1.465 686 N HN 0.641 nan 8.380 nan 0.000 0.493 687 T N -0.898 113.656 114.554 -0.000 0.000 3.092 687 T HA 0.220 4.463 4.350 -0.177 0.000 0.258 687 T C 0.708 175.402 174.700 -0.010 0.000 1.031 687 T CA -0.069 62.026 62.100 -0.010 0.000 0.925 687 T CB -0.360 68.494 68.868 -0.023 0.000 1.036 687 T HN 0.404 nan 8.240 nan 0.000 0.544 688 S N 1.150 116.849 115.700 -0.002 0.000 2.738 688 S HA 0.430 4.794 4.470 -0.177 0.000 0.284 688 S C 1.279 175.886 174.600 0.012 0.000 1.146 688 S CA 0.060 58.260 58.200 -0.000 0.000 0.997 688 S CB 1.171 64.373 63.200 0.004 0.000 1.081 688 S HN 0.344 nan 8.310 nan 0.000 0.553 689 T N -2.227 112.335 114.554 0.013 0.000 3.107 689 T HA 0.195 4.439 4.350 -0.177 0.000 0.249 689 T C -0.069 174.644 174.700 0.021 0.000 1.096 689 T CA -0.195 61.913 62.100 0.014 0.000 1.012 689 T CB -0.550 68.324 68.868 0.011 0.000 0.977 689 T HN 0.551 nan 8.240 nan 0.000 0.527 690 D N 3.215 123.635 120.400 0.032 0.000 2.329 690 D HA 0.264 4.798 4.640 -0.177 0.000 0.246 690 D C 0.430 176.755 176.300 0.043 0.000 1.111 690 D CA 0.018 54.042 54.000 0.041 0.000 0.941 690 D CB 1.435 42.276 40.800 0.068 0.000 1.169 690 D HN 0.412 nan 8.370 nan 0.000 0.441 691 T N -2.147 112.429 114.554 0.036 0.000 2.889 691 T HA 0.590 4.834 4.350 -0.177 0.000 0.291 691 T C -0.132 174.604 174.700 0.058 0.000 0.995 691 T CA -0.915 61.206 62.100 0.035 0.000 1.092 691 T CB 1.353 70.227 68.868 0.011 0.000 0.954 691 T HN 0.386 nan 8.240 nan 0.000 0.506 692 A N 1.855 124.723 122.820 0.080 0.000 2.325 692 A HA 0.969 5.183 4.320 -0.177 0.000 0.333 692 A C -0.023 177.616 177.584 0.092 0.000 1.155 692 A CA -0.609 51.505 52.037 0.129 0.000 0.814 692 A CB 1.003 20.118 19.000 0.193 0.000 1.206 692 A HN 1.782 nan 8.150 nan 0.000 0.482 693 A N 0.537 123.418 122.820 0.102 0.000 2.597 693 A HA 0.737 4.951 4.320 -0.177 0.000 0.292 693 A C -0.568 177.048 177.584 0.053 0.000 1.057 693 A CA -0.401 51.592 52.037 -0.075 0.000 0.674 693 A CB 0.795 19.732 19.000 -0.106 0.000 1.278 693 A HN 0.909 nan 8.150 nan 0.000 0.416 694 T N 1.794 116.338 114.554 -0.015 0.000 2.797 694 T HA 0.557 4.801 4.350 -0.177 0.000 0.279 694 T C -0.216 174.467 174.700 -0.027 0.000 0.991 694 T CA -0.015 62.132 62.100 0.079 0.000 0.979 694 T CB 1.151 70.096 68.868 0.129 0.000 0.943 694 T HN 0.589 nan 8.240 nan 0.000 0.444 695 T N 4.381 118.938 114.554 0.005 0.000 2.723 695 T HA 0.261 4.505 4.350 -0.177 0.000 0.297 695 T C 1.709 176.409 174.700 -0.001 0.000 0.925 695 T CA -0.322 61.772 62.100 -0.010 0.000 1.030 695 T CB 0.054 68.936 68.868 0.023 0.000 0.905 695 T HN 0.466 nan 8.240 nan 0.000 0.502 696 I N 1.557 122.056 120.570 -0.118 0.000 2.315 696 I HA -0.003 4.061 4.170 -0.177 0.000 0.248 696 I C 0.974 177.075 176.117 -0.027 0.000 1.117 696 I CA 1.114 62.272 61.300 -0.236 0.000 1.404 696 I CB 0.240 37.911 38.000 -0.549 0.000 1.071 696 I HN 0.533 nan 8.210 nan 0.000 0.419 697 D N -0.922 119.462 120.400 -0.027 0.000 2.683 697 D HA 0.195 4.729 4.640 -0.177 0.000 0.246 697 D C -1.406 174.905 176.300 0.018 0.000 1.238 697 D CA -0.416 53.636 54.000 0.087 0.000 0.759 697 D CB 1.465 42.342 40.800 0.127 0.000 1.349 697 D HN -0.083 nan 8.370 nan 0.000 0.426 698 Q N 2.332 122.166 119.800 0.058 0.000 3.147 698 Q HA 0.323 4.556 4.340 -0.177 0.000 0.224 698 Q C -1.409 174.739 176.000 0.246 0.000 0.901 698 Q CA -0.624 55.239 55.803 0.100 0.000 0.729 698 Q CB 1.105 29.850 28.738 0.012 0.000 1.363 698 Q HN 0.211 nan 8.270 nan 0.000 0.467 699 R N 2.126 122.767 120.500 0.235 0.000 2.294 699 R HA 0.298 4.532 4.340 -0.177 0.000 0.319 699 R C -0.911 175.485 176.300 0.160 0.000 0.984 699 R CA -0.317 55.950 56.100 0.277 0.000 0.861 699 R CB 0.969 31.339 30.300 0.118 0.000 1.104 699 R HN 0.291 nan 8.270 nan 0.000 0.451 700 K N 4.664 125.043 120.400 -0.036 0.000 2.322 700 K HA 0.206 4.420 4.320 -0.177 0.000 0.283 700 K C -0.662 175.721 176.600 -0.361 0.000 1.042 700 K CA -0.236 55.571 56.287 -0.801 0.000 0.958 700 K CB 0.465 32.310 32.500 -1.091 0.000 0.984 700 K HN 0.505 nan 8.250 nan 0.000 0.473 701 L N 2.896 123.902 121.223 -0.361 0.000 2.387 701 L HA 0.400 4.633 4.340 -0.177 0.000 0.266 701 L C -0.024 176.724 176.870 -0.203 0.000 1.059 701 L CA -0.853 53.883 54.840 -0.173 0.000 0.801 701 L CB 1.358 43.361 42.059 -0.094 0.000 1.223 701 L HN 0.653 nan 8.230 nan 0.000 0.456 702 E N -0.446 119.649 120.200 -0.176 0.000 2.158 702 E HA 0.147 4.391 4.350 -0.177 0.000 0.271 702 E C 0.274 176.795 176.600 -0.131 0.000 0.911 702 E CA -0.258 56.049 56.400 -0.154 0.000 0.767 702 E CB 1.845 31.450 29.700 -0.157 0.000 1.120 702 E HN 0.686 nan 8.360 nan 0.000 0.405 703 S N 1.366 117.008 115.700 -0.097 0.000 2.419 703 S HA -0.202 4.162 4.470 -0.177 0.000 0.233 703 S C 1.888 176.446 174.600 -0.070 0.000 1.016 703 S CA 1.416 59.572 58.200 -0.074 0.000 0.974 703 S CB -0.182 62.986 63.200 -0.053 0.000 0.786 703 S HN 0.481 nan 8.310 nan 0.000 0.492 704 S N 2.030 117.686 115.700 -0.073 0.000 2.395 704 S HA 0.069 4.433 4.470 -0.177 0.000 0.225 704 S C 0.732 175.280 174.600 -0.086 0.000 1.027 704 S CA 0.141 58.303 58.200 -0.063 0.000 0.965 704 S CB -0.685 62.486 63.200 -0.048 0.000 0.812 704 S HN 0.633 nan 8.310 nan 0.000 0.482 705 N N 3.457 122.078 118.700 -0.133 0.000 2.898 705 N HA 0.316 4.950 4.740 -0.177 0.000 0.245 705 N C -2.968 172.379 175.510 -0.272 0.000 1.185 705 N CA -1.160 51.777 53.050 -0.188 0.000 0.879 705 N CB 1.432 39.785 38.487 -0.222 0.000 1.157 705 N HN 0.433 nan 8.380 nan 0.000 0.503 706 P HA 0.078 nan 4.420 nan 0.000 0.275 706 P C -1.051 176.159 177.300 -0.151 0.000 1.228 706 P CA 0.108 63.120 63.100 -0.147 0.000 0.786 706 P CB 0.855 32.516 31.700 -0.065 0.000 0.927 707 Y N 0.852 121.122 120.300 -0.050 0.000 2.334 707 Y HA 0.365 4.808 4.550 -0.177 0.000 0.328 707 Y C 1.170 177.041 175.900 -0.049 0.000 1.130 707 Y CA -0.263 57.805 58.100 -0.054 0.000 1.163 707 Y CB 1.460 39.874 38.460 -0.077 0.000 1.207 707 Y HN 0.284 nan 8.280 nan 0.000 0.471 708 K N 2.373 122.880 120.400 0.178 0.000 2.240 708 K HA 0.596 4.809 4.320 -0.177 0.000 0.271 708 K C -1.639 174.947 176.600 -0.022 0.000 1.018 708 K CA -0.430 55.874 56.287 0.028 0.000 0.874 708 K CB 0.635 33.175 32.500 0.068 0.000 1.098 708 K HN 0.476 nan 8.250 nan 0.000 0.458 709 V N 5.523 125.343 119.914 -0.156 0.000 2.439 709 V HA 0.328 4.342 4.120 -0.177 0.000 0.282 709 V C -0.895 175.048 176.094 -0.251 0.000 1.039 709 V CA -0.550 61.670 62.300 -0.132 0.000 0.913 709 V CB 0.482 32.226 31.823 -0.131 0.000 0.983 709 V HN 0.622 nan 8.190 nan 0.000 0.460 710 Y N 2.603 122.918 120.300 0.025 0.000 2.409 710 Y HA 0.682 5.125 4.550 -0.177 0.000 0.343 710 Y C -0.145 175.771 175.900 0.026 0.000 0.973 710 Y CA -0.978 57.158 58.100 0.060 0.000 1.064 710 Y CB 2.199 40.748 38.460 0.147 0.000 1.207 710 Y HN 0.333 nan 8.280 nan 0.000 0.452 711 V N 3.508 123.504 119.914 0.136 0.000 2.444 711 V HA 0.280 4.294 4.120 -0.177 0.000 0.294 711 V C -0.430 175.749 176.094 0.141 0.000 1.022 711 V CA -1.281 61.052 62.300 0.054 0.000 0.850 711 V CB 1.356 33.090 31.823 -0.148 0.000 0.992 711 V HN 0.933 nan 8.190 nan 0.000 0.426 712 N N 3.247 122.051 118.700 0.173 0.000 2.725 712 N HA -0.210 4.424 4.740 -0.177 0.000 0.249 712 N C 0.455 176.060 175.510 0.158 0.000 1.103 712 N CA 1.418 54.565 53.050 0.161 0.000 0.707 712 N CB -1.072 37.488 38.487 0.122 0.000 1.043 712 N HN 1.080 nan 8.380 nan 0.000 0.553 713 D N -2.389 118.133 120.400 0.204 0.000 3.041 713 D HA -0.183 4.351 4.640 -0.177 0.000 0.220 713 D C -0.997 175.466 176.300 0.272 0.000 1.157 713 D CA 1.271 55.381 54.000 0.182 0.000 0.876 713 D CB -0.213 40.626 40.800 0.065 0.000 1.107 713 D HN 0.359 nan 8.370 nan 0.000 0.422 714 K N 0.955 121.526 120.400 0.286 0.000 2.345 714 K HA 0.363 4.577 4.320 -0.177 0.000 0.255 714 K C -0.062 176.632 176.600 0.156 0.000 0.934 714 K CA -0.670 55.753 56.287 0.226 0.000 0.801 714 K CB 1.551 34.132 32.500 0.135 0.000 1.137 714 K HN 0.274 nan 8.250 nan 0.000 0.424 715 E N 1.577 121.788 120.200 0.020 0.000 2.452 715 E HA 0.175 4.419 4.350 -0.177 0.000 0.261 715 E C -0.894 175.640 176.600 -0.110 0.000 0.987 715 E CA -0.007 56.234 56.400 -0.265 0.000 0.926 715 E CB 0.563 30.094 29.700 -0.281 0.000 0.934 715 E HN 0.606 nan 8.360 nan 0.000 0.452 716 A N 3.406 126.144 122.820 -0.137 0.000 2.374 716 A HA 0.489 4.703 4.320 -0.177 0.000 0.317 716 A C -0.938 176.623 177.584 -0.038 0.000 1.094 716 A CA -0.732 51.289 52.037 -0.028 0.000 0.765 716 A CB 2.009 20.986 19.000 -0.039 0.000 1.268 716 A HN 0.501 nan 8.150 nan 0.000 0.438 717 S N 1.889 117.601 115.700 0.020 0.000 2.461 717 S HA 0.473 4.837 4.470 -0.177 0.000 0.322 717 S C -0.227 174.395 174.600 0.037 0.000 1.063 717 S CA -0.362 57.842 58.200 0.007 0.000 1.120 717 S CB 0.084 63.286 63.200 0.003 0.000 0.968 717 S HN 0.534 nan 8.310 nan 0.000 0.467 718 L N 3.449 124.684 121.223 0.019 0.000 2.395 718 L HA 0.537 4.771 4.340 -0.177 0.000 0.269 718 L C 0.952 177.834 176.870 0.020 0.000 1.133 718 L CA -0.374 54.485 54.840 0.032 0.000 0.812 718 L CB 0.949 43.012 42.059 0.007 0.000 1.125 718 L HN 0.618 nan 8.230 nan 0.000 0.452 719 T N -3.007 111.560 114.554 0.022 0.000 2.864 719 T HA 0.278 4.522 4.350 -0.177 0.000 0.289 719 T C 0.594 175.298 174.700 0.007 0.000 1.082 719 T CA -0.869 61.236 62.100 0.009 0.000 1.009 719 T CB 1.766 70.636 68.868 0.003 0.000 1.234 719 T HN 0.544 nan 8.240 nan 0.000 0.526 720 E N -0.102 120.099 120.200 0.002 0.000 2.153 720 E HA -0.101 4.143 4.350 -0.177 0.000 0.194 720 E C 0.788 177.384 176.600 -0.006 0.000 0.988 720 E CA 0.736 57.136 56.400 -0.000 0.000 0.811 720 E CB 0.142 29.840 29.700 -0.003 0.000 0.746 720 E HN 0.583 nan 8.360 nan 0.000 0.466 721 Q N 1.463 121.257 119.800 -0.009 0.000 2.288 721 Q HA 0.047 4.281 4.340 -0.177 0.000 0.254 721 Q C -0.542 175.449 176.000 -0.014 0.000 0.932 721 Q CA -0.100 55.694 55.803 -0.016 0.000 0.902 721 Q CB 0.840 29.565 28.738 -0.021 0.000 1.203 721 Q HN -0.017 nan 8.270 nan 0.000 0.415 722 E N 3.107 123.295 120.200 -0.020 0.000 2.415 722 E HA -0.025 4.218 4.350 -0.177 0.000 0.263 722 E C -0.977 175.606 176.600 -0.028 0.000 0.995 722 E CA 0.464 56.854 56.400 -0.017 0.000 0.915 722 E CB 0.577 30.260 29.700 -0.028 0.000 0.951 722 E HN 0.324 nan 8.360 nan 0.000 0.449 723 K N 3.606 124.003 120.400 -0.005 0.000 2.221 723 K HA 0.262 4.476 4.320 -0.177 0.000 0.258 723 K C -1.126 175.392 176.600 -0.137 0.000 0.944 723 K CA -0.916 55.315 56.287 -0.093 0.000 0.823 723 K CB 1.333 33.784 32.500 -0.081 0.000 1.113 723 K HN 0.467 nan 8.250 nan 0.000 0.431 724 D N 1.687 121.922 120.400 -0.275 0.000 2.210 724 D HA 0.185 4.719 4.640 -0.177 0.000 0.249 724 D C -0.756 175.265 176.300 -0.466 0.000 1.062 724 D CA 0.060 53.925 54.000 -0.226 0.000 0.891 724 D CB 0.876 41.580 40.800 -0.159 0.000 1.186 724 D HN 0.360 nan 8.370 nan 0.000 0.432 725 Y N 1.506 121.746 120.300 -0.099 0.000 2.681 725 Y HA 0.229 4.672 4.550 -0.177 0.000 0.347 725 Y C -2.062 173.766 175.900 -0.121 0.000 1.029 725 Y CA -1.905 56.135 58.100 -0.100 0.000 1.279 725 Y CB 1.645 40.041 38.460 -0.107 0.000 1.096 725 Y HN 0.098 nan 8.280 nan 0.000 0.580 726 P HA 0.067 nan 4.420 nan 0.000 0.277 726 P C -0.247 177.037 177.300 -0.027 0.000 1.240 726 P CA 0.038 63.114 63.100 -0.040 0.000 0.798 726 P CB 1.110 32.782 31.700 -0.047 0.000 0.979 727 E N -1.688 118.485 120.200 -0.046 0.000 2.320 727 E HA -0.124 4.120 4.350 -0.177 0.000 0.234 727 E C -0.585 175.993 176.600 -0.035 0.000 1.183 727 E CA 0.914 57.295 56.400 -0.032 0.000 0.713 727 E CB -2.714 26.984 29.700 -0.004 0.000 1.226 727 E HN 0.456 nan 8.360 nan 0.000 0.382 728 T N 0.633 115.116 114.554 -0.118 0.000 2.771 728 T HA 0.273 4.517 4.350 -0.177 0.000 0.291 728 T C 1.325 175.961 174.700 -0.106 0.000 0.954 728 T CA -0.146 61.870 62.100 -0.139 0.000 1.045 728 T CB 1.618 70.297 68.868 -0.315 0.000 0.917 728 T HN 0.193 nan 8.240 nan 0.000 0.484 729 Q N 2.454 122.308 119.800 0.090 0.000 2.396 729 Q HA 0.200 4.434 4.340 -0.177 0.000 0.220 729 Q C 0.401 176.674 176.000 0.454 0.000 0.900 729 Q CA 0.163 56.102 55.803 0.226 0.000 0.925 729 Q CB 0.604 29.471 28.738 0.215 0.000 1.065 729 Q HN 0.761 nan 8.270 nan 0.000 0.535 730 S N -2.082 113.880 115.700 0.437 0.000 2.565 730 S HA 0.706 5.070 4.470 -0.177 0.000 0.269 730 S C -1.348 173.522 174.600 0.449 0.000 1.153 730 S CA -0.892 57.651 58.200 0.572 0.000 0.835 730 S CB 1.697 65.245 63.200 0.579 0.000 1.122 730 S HN -0.081 nan 8.310 nan 0.000 0.462 731 V N 2.219 122.420 119.914 0.477 0.000 2.686 731 V HA 0.734 4.748 4.120 -0.177 0.000 0.306 731 V C -1.603 174.657 176.094 0.277 0.000 1.065 731 V CA -0.516 61.957 62.300 0.289 0.000 0.894 731 V CB 1.652 33.555 31.823 0.134 0.000 1.004 731 V HN 0.918 nan 8.190 nan 0.000 0.424 732 F N 5.364 125.314 119.950 0.001 0.000 2.539 732 F HA 0.693 5.114 4.527 -0.177 0.000 0.318 732 F C -0.870 174.891 175.800 -0.064 0.000 1.135 732 F CA -0.775 57.093 58.000 -0.220 0.000 0.915 732 F CB 1.633 40.434 39.000 -0.332 0.000 1.176 732 F HN 0.310 nan 8.300 nan 0.000 0.440 733 L N 5.648 126.368 121.223 -0.838 0.000 2.264 733 L HA 0.416 4.650 4.340 -0.177 0.000 0.287 733 L C -0.354 176.074 176.870 -0.737 0.000 1.039 733 L CA -0.454 53.956 54.840 -0.716 0.000 0.829 733 L CB 1.337 42.775 42.059 -1.035 0.000 1.211 733 L HN 0.609 nan 8.230 nan 0.000 0.427 734 E N 2.742 122.870 120.200 -0.121 0.000 2.134 734 E HA 0.328 4.572 4.350 -0.177 0.000 0.278 734 E C -0.834 175.935 176.600 0.282 0.000 0.959 734 E CA -0.182 56.298 56.400 0.134 0.000 0.783 734 E CB 1.635 31.622 29.700 0.480 0.000 1.095 734 E HN 0.528 nan 8.360 nan 0.000 0.399 735 S N 2.055 117.871 115.700 0.194 0.000 2.718 735 S HA 0.210 4.574 4.470 -0.177 0.000 0.300 735 S C 1.008 175.635 174.600 0.046 0.000 1.117 735 S CA -0.060 58.165 58.200 0.041 0.000 1.002 735 S CB 1.417 64.575 63.200 -0.070 0.000 1.092 735 S HN 0.589 nan 8.310 nan 0.000 0.542 736 S N 0.734 116.432 115.700 -0.003 0.000 2.489 736 S HA 0.055 4.418 4.470 -0.177 0.000 0.228 736 S C 0.190 174.802 174.600 0.021 0.000 0.995 736 S CA 0.356 58.567 58.200 0.017 0.000 0.934 736 S CB -0.293 62.906 63.200 -0.002 0.000 0.771 736 S HN 0.700 nan 8.310 nan 0.000 0.522 737 D N 1.798 122.202 120.400 0.008 0.000 2.414 737 D HA 0.365 4.899 4.640 -0.177 0.000 0.232 737 D C 1.163 177.488 176.300 0.042 0.000 1.070 737 D CA -0.035 53.977 54.000 0.021 0.000 0.839 737 D CB 1.893 42.695 40.800 0.004 0.000 1.079 737 D HN 0.166 nan 8.370 nan 0.000 0.521 738 S N 3.982 119.717 115.700 0.059 0.000 2.419 738 S HA -0.177 4.187 4.470 -0.177 0.000 0.235 738 S C 1.395 176.037 174.600 0.069 0.000 1.019 738 S CA 0.665 58.911 58.200 0.076 0.000 0.982 738 S CB -0.098 63.149 63.200 0.079 0.000 0.789 738 S HN 0.343 nan 8.310 nan 0.000 0.490 739 K N 1.263 121.704 120.400 0.067 0.000 2.555 739 K HA 0.174 4.388 4.320 -0.177 0.000 0.193 739 K C 1.029 177.671 176.600 0.070 0.000 1.032 739 K CA 0.526 56.862 56.287 0.081 0.000 1.004 739 K CB -0.091 32.464 32.500 0.093 0.000 0.804 739 K HN 0.569 nan 8.250 nan 0.000 0.496 740 K N 0.054 120.485 120.400 0.052 0.000 2.402 740 K HA 0.121 4.335 4.320 -0.177 0.000 0.204 740 K C -0.147 176.508 176.600 0.093 0.000 1.056 740 K CA -0.286 56.037 56.287 0.061 0.000 1.069 740 K CB 0.548 33.053 32.500 0.009 0.000 0.888 740 K HN -0.019 nan 8.250 nan 0.000 0.546 741 N N 1.581 120.286 118.700 0.009 0.000 2.492 741 N HA 0.175 4.809 4.740 -0.177 0.000 0.260 741 N C -0.521 174.787 175.510 -0.336 0.000 1.215 741 N CA 0.445 53.391 53.050 -0.173 0.000 0.923 741 N CB 0.703 39.111 38.487 -0.132 0.000 1.092 741 N HN 0.055 nan 8.380 nan 0.000 0.448 742 I N 0.193 120.383 120.570 -0.634 0.000 2.512 742 I HA 0.421 4.484 4.170 -0.177 0.000 0.287 742 I C 0.391 175.961 176.117 -0.911 0.000 1.069 742 I CA -0.826 60.074 61.300 -0.667 0.000 1.056 742 I CB 2.189 39.851 38.000 -0.562 0.000 1.229 742 I HN 0.381 nan 8.210 nan 0.000 0.429 743 G N 4.846 113.153 108.800 -0.821 0.000 2.482 743 G HA2 0.730 4.583 3.960 -0.177 0.000 0.317 743 G HA3 0.730 4.583 3.960 -0.177 0.000 0.317 743 G C -1.804 172.722 174.900 -0.623 0.000 1.241 743 G CA -0.367 44.243 45.100 -0.817 0.000 0.967 743 G HN 0.391 nan 8.290 nan 0.000 0.482 744 Y N 0.540 120.805 120.300 -0.059 0.000 2.338 744 Y HA 0.504 4.948 4.550 -0.177 0.000 0.333 744 Y C -0.871 175.074 175.900 0.074 0.000 0.968 744 Y CA -1.354 56.686 58.100 -0.099 0.000 1.123 744 Y CB 2.171 40.410 38.460 -0.367 0.000 1.165 744 Y HN 0.494 nan 8.280 nan 0.000 0.452 745 F N 4.845 124.749 119.950 -0.077 0.000 2.402 745 F HA 0.632 5.053 4.527 -0.177 0.000 0.355 745 F C -1.595 173.927 175.800 -0.464 0.000 1.123 745 F CA -2.280 55.633 58.000 -0.146 0.000 1.021 745 F CB 0.342 39.228 39.000 -0.190 0.000 1.160 745 F HN 0.285 nan 8.300 nan 0.000 0.451 746 F N 7.674 127.268 119.950 -0.593 0.000 2.390 746 F HA 0.279 4.700 4.527 -0.177 0.000 0.361 746 F C 0.670 175.891 175.800 -0.966 0.000 1.124 746 F CA -0.477 57.169 58.000 -0.591 0.000 1.149 746 F CB 0.257 39.142 39.000 -0.192 0.000 1.160 746 F HN 0.451 nan 8.300 nan 0.000 0.501 747 F N 1.076 120.703 119.950 -0.538 0.000 2.115 747 F HA -0.171 4.249 4.527 -0.177 0.000 0.300 747 F C 1.046 176.744 175.800 -0.170 0.000 1.092 747 F CA 1.276 59.013 58.000 -0.437 0.000 1.245 747 F CB -0.522 38.374 39.000 -0.174 0.000 0.995 747 F HN 0.198 nan 8.300 nan 0.000 0.481 748 K N -0.264 120.205 120.400 0.115 0.000 2.378 748 K HA 0.275 4.489 4.320 -0.177 0.000 0.252 748 K C -0.498 176.155 176.600 0.088 0.000 0.931 748 K CA -0.748 55.601 56.287 0.104 0.000 0.794 748 K CB 1.646 34.214 32.500 0.114 0.000 1.181 748 K HN -0.164 nan 8.250 nan 0.000 0.425 749 K N 1.433 121.866 120.400 0.055 0.000 2.530 749 K HA 0.026 4.240 4.320 -0.177 0.000 0.280 749 K C -0.388 176.192 176.600 -0.033 0.000 1.004 749 K CA 0.568 56.859 56.287 0.008 0.000 1.071 749 K CB 0.211 32.717 32.500 0.011 0.000 0.876 749 K HN 0.468 nan 8.250 nan 0.000 0.487 750 S N 0.958 116.555 115.700 -0.172 0.000 2.599 750 S HA 0.231 4.595 4.470 -0.177 0.000 0.294 750 S C -0.742 173.705 174.600 -0.255 0.000 1.094 750 S CA -0.885 57.194 58.200 -0.201 0.000 0.931 750 S CB 2.032 65.076 63.200 -0.259 0.000 1.093 750 S HN 0.524 nan 8.310 nan 0.000 0.488 751 S N 1.983 117.589 115.700 -0.157 0.000 2.410 751 S HA 0.623 4.987 4.470 -0.177 0.000 0.304 751 S C -0.243 174.262 174.600 -0.158 0.000 1.095 751 S CA -0.755 57.366 58.200 -0.131 0.000 1.089 751 S CB -0.983 62.174 63.200 -0.072 0.000 0.968 751 S HN 0.576 nan 8.310 nan 0.000 0.480 752 I N 2.019 122.487 120.570 -0.170 0.000 3.294 752 I HA 0.902 4.965 4.170 -0.177 0.000 0.311 752 I C -0.604 175.490 176.117 -0.039 0.000 1.111 752 I CA -1.021 60.187 61.300 -0.154 0.000 0.976 752 I CB 2.271 40.112 38.000 -0.264 0.000 1.260 752 I HN 0.556 nan 8.210 nan 0.000 0.474 753 S N 2.173 117.852 115.700 -0.036 0.000 2.549 753 S HA 0.809 5.173 4.470 -0.177 0.000 0.280 753 S C -0.889 173.720 174.600 0.017 0.000 1.109 753 S CA -0.835 57.385 58.200 0.034 0.000 0.905 753 S CB 1.915 65.100 63.200 -0.023 0.000 1.081 753 S HN 0.748 nan 8.310 nan 0.000 0.477 754 M N 2.028 121.682 119.600 0.090 0.000 2.575 754 M HA 0.674 5.048 4.480 -0.177 0.000 0.284 754 M C -1.116 175.207 176.300 0.038 0.000 1.253 754 M CA -0.511 54.796 55.300 0.012 0.000 0.861 754 M CB 2.729 35.288 32.600 -0.069 0.000 1.733 754 M HN 1.067 nan 8.290 nan 0.000 0.462 755 S N 0.903 116.602 115.700 -0.001 0.000 2.565 755 S HA 0.670 5.034 4.470 -0.177 0.000 0.269 755 S C -1.569 173.034 174.600 0.006 0.000 1.153 755 S CA -1.029 57.176 58.200 0.008 0.000 0.835 755 S CB 2.680 65.880 63.200 0.000 0.000 1.122 755 S HN 0.751 nan 8.310 nan 0.000 0.462 756 K N 0.800 121.208 120.400 0.014 0.000 2.545 756 K HA 0.748 4.962 4.320 -0.177 0.000 0.252 756 K C -1.199 175.418 176.600 0.028 0.000 0.948 756 K CA -0.505 55.797 56.287 0.025 0.000 0.827 756 K CB 1.397 33.907 32.500 0.016 0.000 1.128 756 K HN 1.091 nan 8.250 nan 0.000 0.429 757 A N 3.468 126.317 122.820 0.048 0.000 2.587 757 A HA 0.517 4.731 4.320 -0.177 0.000 0.293 757 A C -1.931 175.694 177.584 0.068 0.000 1.087 757 A CA -0.824 51.237 52.037 0.040 0.000 0.692 757 A CB 1.319 20.332 19.000 0.020 0.000 1.291 757 A HN 0.656 nan 8.150 nan 0.000 0.407 758 L N 0.927 122.176 121.223 0.043 0.000 2.319 758 L HA 0.431 4.665 4.340 -0.177 0.000 0.280 758 L C -0.083 176.817 176.870 0.050 0.000 1.099 758 L CA 0.771 55.641 54.840 0.050 0.000 0.828 758 L CB 0.548 42.619 42.059 0.020 0.000 1.150 758 L HN 0.670 nan 8.230 nan 0.000 0.442 759 Q N 5.357 125.211 119.800 0.090 0.000 2.331 759 Q HA 0.467 4.701 4.340 -0.177 0.000 0.267 759 Q C -1.045 174.958 176.000 0.005 0.000 1.006 759 Q CA -0.751 55.062 55.803 0.017 0.000 0.818 759 Q CB 2.216 30.914 28.738 -0.067 0.000 1.276 759 Q HN 0.548 nan 8.270 nan 0.000 0.450 760 K N 0.739 121.121 120.400 -0.029 0.000 2.156 760 K HA 0.865 5.078 4.320 -0.177 0.000 0.250 760 K C -0.262 176.299 176.600 -0.065 0.000 0.955 760 K CA -0.748 55.519 56.287 -0.034 0.000 0.855 760 K CB 1.931 34.419 32.500 -0.019 0.000 1.101 760 K HN 0.764 nan 8.250 nan 0.000 0.434 761 G N -0.329 108.428 108.800 -0.073 0.000 2.441 761 G HA2 0.582 4.435 3.960 -0.177 0.000 0.294 761 G HA3 0.582 4.435 3.960 -0.177 0.000 0.294 761 G C -2.021 172.824 174.900 -0.091 0.000 1.393 761 G CA -0.622 44.419 45.100 -0.097 0.000 0.796 761 G HN 0.633 nan 8.290 nan 0.000 0.494 762 A N -1.332 121.436 122.820 -0.086 0.000 2.435 762 A HA 0.654 4.868 4.320 -0.177 0.000 0.304 762 A C 0.068 177.638 177.584 -0.024 0.000 1.064 762 A CA -0.612 51.412 52.037 -0.021 0.000 0.727 762 A CB 0.913 19.937 19.000 0.040 0.000 1.284 762 A HN 0.865 nan 8.150 nan 0.000 0.415 763 W N 0.961 122.271 121.300 0.017 0.000 2.350 763 W HA -0.097 4.457 4.660 -0.176 0.000 0.289 763 W C 2.083 178.600 176.519 -0.002 0.000 1.215 763 W CA 1.761 59.117 57.345 0.018 0.000 1.236 763 W CB 0.235 29.712 29.460 0.028 0.000 1.130 763 W HN 0.812 nan 8.180 nan 0.000 0.541 764 K N 0.538 121.061 120.400 0.205 0.000 2.280 764 K HA -0.189 4.025 4.320 -0.177 0.000 0.202 764 K C 1.255 177.889 176.600 0.057 0.000 1.047 764 K CA 1.695 58.050 56.287 0.114 0.000 0.942 764 K CB -0.208 32.342 32.500 0.083 0.000 0.739 764 K HN 0.017 nan 8.250 nan 0.000 0.457 765 D N 0.671 121.086 120.400 0.025 0.000 2.178 765 D HA -0.158 4.375 4.640 -0.177 0.000 0.201 765 D C 1.695 177.959 176.300 -0.060 0.000 0.980 765 D CA 1.430 55.416 54.000 -0.024 0.000 0.842 765 D CB 0.012 40.777 40.800 -0.058 0.000 0.948 765 D HN 0.562 nan 8.370 nan 0.000 0.472 766 I N -3.656 116.884 120.570 -0.050 0.000 4.018 766 I HA 0.247 4.311 4.170 -0.177 0.000 0.337 766 I C 0.072 176.172 176.117 -0.028 0.000 1.327 766 I CA -0.224 61.018 61.300 -0.096 0.000 1.100 766 I CB 0.427 38.355 38.000 -0.120 0.000 1.025 766 I HN -0.263 nan 8.210 nan 0.000 0.396 767 N N 1.858 120.585 118.700 0.044 0.000 2.655 767 N HA 0.070 4.704 4.740 -0.177 0.000 0.277 767 N C 0.444 175.993 175.510 0.064 0.000 1.177 767 N CA -0.081 53.007 53.050 0.063 0.000 0.882 767 N CB 1.394 39.943 38.487 0.102 0.000 1.481 767 N HN -0.019 nan 8.380 nan 0.000 0.547 768 E N 2.138 122.369 120.200 0.052 0.000 2.147 768 E HA -0.124 4.120 4.350 -0.177 0.000 0.199 768 E C 1.216 177.841 176.600 0.042 0.000 1.005 768 E CA 1.476 57.904 56.400 0.048 0.000 0.810 768 E CB -0.007 29.723 29.700 0.051 0.000 0.736 768 E HN 0.756 nan 8.360 nan 0.000 0.460 769 G N 0.312 109.131 108.800 0.033 0.000 2.985 769 G HA2 -0.063 3.790 3.960 -0.177 0.000 0.209 769 G HA3 -0.063 3.790 3.960 -0.177 0.000 0.209 769 G C 0.745 175.656 174.900 0.017 0.000 1.165 769 G CA -0.161 44.951 45.100 0.020 0.000 0.776 769 G HN 0.029 nan 8.290 nan 0.000 0.541 770 Q N 0.030 119.855 119.800 0.042 0.000 2.169 770 Q HA 0.358 4.592 4.340 -0.177 0.000 0.234 770 Q C 0.066 176.109 176.000 0.071 0.000 0.980 770 Q CA -0.457 55.375 55.803 0.049 0.000 0.941 770 Q CB 1.040 29.854 28.738 0.127 0.000 1.199 770 Q HN 0.099 nan 8.270 nan 0.000 0.496 771 S N 0.679 116.425 115.700 0.075 0.000 2.562 771 S HA -0.009 4.355 4.470 -0.177 0.000 0.281 771 S C 0.270 174.944 174.600 0.123 0.000 1.333 771 S CA -0.313 57.937 58.200 0.083 0.000 1.052 771 S CB 0.226 63.469 63.200 0.070 0.000 0.884 771 S HN 0.557 nan 8.310 nan 0.000 0.506 772 D N 2.577 123.025 120.400 0.081 0.000 2.328 772 D HA 0.059 4.593 4.640 -0.177 0.000 0.221 772 D C 0.374 176.717 176.300 0.071 0.000 1.072 772 D CA -0.081 53.962 54.000 0.072 0.000 0.850 772 D CB 0.009 40.836 40.800 0.045 0.000 0.922 772 D HN 0.229 nan 8.370 nan 0.000 0.516 773 K N 1.772 122.225 120.400 0.088 0.000 2.412 773 K HA -0.029 4.185 4.320 -0.177 0.000 0.281 773 K C 0.043 176.696 176.600 0.088 0.000 1.027 773 K CA -0.082 56.253 56.287 0.081 0.000 0.989 773 K CB 0.520 33.073 32.500 0.088 0.000 0.935 773 K HN 0.270 nan 8.250 nan 0.000 0.475 774 E N 2.839 123.073 120.200 0.056 0.000 2.384 774 E HA 0.090 4.334 4.350 -0.177 0.000 0.266 774 E C -0.941 175.688 176.600 0.048 0.000 1.012 774 E CA -0.310 56.114 56.400 0.039 0.000 0.901 774 E CB 0.785 30.498 29.700 0.023 0.000 0.967 774 E HN 0.224 nan 8.360 nan 0.000 0.435 775 V N 3.950 123.879 119.914 0.025 0.000 2.914 775 V HA 0.429 4.443 4.120 -0.177 0.000 0.314 775 V C -0.513 175.578 176.094 -0.005 0.000 1.084 775 V CA -0.668 61.647 62.300 0.025 0.000 0.963 775 V CB 1.865 33.692 31.823 0.006 0.000 1.025 775 V HN 0.839 nan 8.190 nan 0.000 0.432 776 E N 2.420 122.624 120.200 0.007 0.000 2.366 776 E HA 0.617 4.861 4.350 -0.177 0.000 0.278 776 E C -1.826 174.777 176.600 0.005 0.000 0.923 776 E CA -1.025 55.380 56.400 0.008 0.000 0.761 776 E CB 2.715 32.420 29.700 0.008 0.000 1.231 776 E HN 0.550 nan 8.360 nan 0.000 0.443 777 N N 1.016 119.734 118.700 0.030 0.000 2.484 777 N HA 0.195 4.829 4.740 -0.177 0.000 0.269 777 N C -1.653 173.842 175.510 -0.026 0.000 1.237 777 N CA -0.664 52.349 53.050 -0.062 0.000 0.838 777 N CB 2.392 40.767 38.487 -0.188 0.000 1.593 777 N HN 0.653 nan 8.380 nan 0.000 0.485 778 E N 0.540 120.641 120.200 -0.165 0.000 2.249 778 E HA 0.534 4.777 4.350 -0.177 0.000 0.280 778 E C -1.415 175.045 176.600 -0.233 0.000 1.016 778 E CA -0.077 56.275 56.400 -0.080 0.000 0.830 778 E CB 0.549 30.202 29.700 -0.079 0.000 1.081 778 E HN 0.280 nan 8.360 nan 0.000 0.395 779 F N 2.869 122.783 119.950 -0.060 0.000 2.563 779 F HA 0.431 4.852 4.527 -0.177 0.000 0.316 779 F C -0.666 175.111 175.800 -0.038 0.000 1.076 779 F CA -0.907 57.060 58.000 -0.056 0.000 0.921 779 F CB 1.453 40.398 39.000 -0.092 0.000 1.209 779 F HN 0.326 nan 8.300 nan 0.000 0.462 780 L N 2.618 123.932 121.223 0.152 0.000 2.280 780 L HA 0.594 4.828 4.340 -0.177 0.000 0.287 780 L C -0.844 176.050 176.870 0.040 0.000 1.023 780 L CA 0.011 54.886 54.840 0.058 0.000 0.819 780 L CB 0.916 42.978 42.059 0.004 0.000 1.212 780 L HN 0.632 nan 8.230 nan 0.000 0.420 781 T N 6.026 120.582 114.554 0.004 0.000 2.794 781 T HA 0.589 4.833 4.350 -0.177 0.000 0.280 781 T C -0.262 174.383 174.700 -0.090 0.000 0.987 781 T CA -0.242 61.838 62.100 -0.033 0.000 0.993 781 T CB 1.297 70.146 68.868 -0.032 0.000 0.939 781 T HN 0.366 nan 8.240 nan 0.000 0.449 782 I N 3.053 123.540 120.570 -0.138 0.000 2.466 782 I HA 0.542 4.605 4.170 -0.177 0.000 0.289 782 I C 0.057 176.069 176.117 -0.176 0.000 1.026 782 I CA -0.673 60.504 61.300 -0.205 0.000 1.078 782 I CB 1.885 39.656 38.000 -0.382 0.000 1.249 782 I HN 0.714 nan 8.210 nan 0.000 0.429 783 S N 4.672 120.282 115.700 -0.150 0.000 2.618 783 S HA 0.599 4.963 4.470 -0.177 0.000 0.277 783 S C -1.122 173.388 174.600 -0.150 0.000 1.138 783 S CA -0.836 57.282 58.200 -0.137 0.000 0.844 783 S CB 2.479 65.618 63.200 -0.100 0.000 1.127 783 S HN 0.665 nan 8.310 nan 0.000 0.474 784 Q N 0.724 120.420 119.800 -0.173 0.000 2.290 784 Q HA 0.642 4.876 4.340 -0.177 0.000 0.269 784 Q C -0.837 174.923 176.000 -0.399 0.000 1.016 784 Q CA -0.819 54.859 55.803 -0.208 0.000 0.754 784 Q CB 1.788 30.463 28.738 -0.104 0.000 1.247 784 Q HN 1.072 nan 8.270 nan 0.000 0.451 785 A N 3.453 126.095 122.820 -0.297 0.000 2.371 785 A HA 0.363 4.577 4.320 -0.177 0.000 0.257 785 A C -0.903 176.474 177.584 -0.345 0.000 1.089 785 A CA -0.166 51.693 52.037 -0.298 0.000 0.794 785 A CB 0.327 19.251 19.000 -0.126 0.000 1.029 785 A HN 0.800 nan 8.150 nan 0.000 0.488 786 H N 2.177 121.281 119.070 0.057 0.000 2.645 786 H HA 0.240 4.690 4.556 -0.177 0.000 0.257 786 H C -0.018 175.337 175.328 0.045 0.000 1.269 786 H CA -0.440 55.648 56.048 0.067 0.000 1.409 786 H CB 0.903 30.724 29.762 0.098 0.000 1.434 786 H HN 0.783 nan 8.280 nan 0.000 0.505 787 K N 0.713 121.182 120.400 0.116 0.000 2.426 787 K HA 0.069 4.283 4.320 -0.177 0.000 0.193 787 K C 0.256 176.893 176.600 0.061 0.000 1.028 787 K CA 0.313 56.641 56.287 0.069 0.000 1.047 787 K CB 0.676 33.197 32.500 0.035 0.000 0.821 787 K HN 0.359 nan 8.250 nan 0.000 0.513 788 Q N 0.575 120.418 119.800 0.072 0.000 2.423 788 Q HA 0.258 4.491 4.340 -0.177 0.000 0.278 788 Q C -0.887 175.133 176.000 0.034 0.000 1.097 788 Q CA -0.781 55.048 55.803 0.043 0.000 0.809 788 Q CB 1.384 30.141 28.738 0.031 0.000 1.391 788 Q HN -0.010 nan 8.270 nan 0.000 0.428 789 N N 0.244 118.952 118.700 0.013 0.000 2.492 789 N HA 0.265 4.899 4.740 -0.177 0.000 0.262 789 N C 0.987 176.483 175.510 -0.023 0.000 1.202 789 N CA 1.367 54.413 53.050 -0.006 0.000 0.926 789 N CB 0.688 39.167 38.487 -0.013 0.000 1.078 789 N HN 0.892 nan 8.380 nan 0.000 0.454 790 G N 0.959 109.729 108.800 -0.049 0.000 2.157 790 G HA2 -0.231 3.623 3.960 -0.177 0.000 0.239 790 G HA3 -0.231 3.623 3.960 -0.177 0.000 0.239 790 G C -0.045 174.816 174.900 -0.064 0.000 0.982 790 G CA -0.168 44.890 45.100 -0.069 0.000 0.650 790 G HN 0.562 nan 8.290 nan 0.000 0.527 791 D N 0.741 121.113 120.400 -0.047 0.000 2.363 791 D HA 0.593 5.127 4.640 -0.177 0.000 0.240 791 D C 0.963 177.204 176.300 -0.098 0.000 1.236 791 D CA 1.206 55.191 54.000 -0.025 0.000 0.927 791 D CB 1.236 42.065 40.800 0.048 0.000 1.150 791 D HN 0.866 nan 8.370 nan 0.000 0.458 792 S N -0.780 114.896 115.700 -0.040 0.000 2.615 792 S HA 0.690 5.053 4.470 -0.177 0.000 0.269 792 S C -1.474 173.196 174.600 0.117 0.000 1.161 792 S CA -0.999 57.146 58.200 -0.093 0.000 0.817 792 S CB 1.430 64.572 63.200 -0.097 0.000 1.131 792 S HN 0.489 nan 8.310 nan 0.000 0.467 793 Y N -1.829 118.553 120.300 0.135 0.000 2.588 793 Y HA 0.924 5.368 4.550 -0.177 0.000 0.343 793 Y C -0.474 175.572 175.900 0.244 0.000 1.065 793 Y CA -0.832 57.437 58.100 0.281 0.000 1.038 793 Y CB 1.259 39.971 38.460 0.420 0.000 1.297 793 Y HN 1.303 nan 8.280 nan 0.000 0.467 794 G N 1.940 111.109 108.800 0.614 0.000 2.505 794 G HA2 0.529 4.383 3.960 -0.177 0.000 0.292 794 G HA3 0.529 4.383 3.960 -0.177 0.000 0.292 794 G C -2.290 172.861 174.900 0.419 0.000 1.332 794 G CA -0.726 44.664 45.100 0.484 0.000 1.286 794 G HN 1.184 nan 8.290 nan 0.000 0.606 795 Y N -0.298 120.084 120.300 0.136 0.000 2.624 795 Y HA 0.841 5.285 4.550 -0.177 0.000 0.334 795 Y C -1.000 174.729 175.900 -0.285 0.000 1.155 795 Y CA -2.034 55.756 58.100 -0.517 0.000 1.046 795 Y CB 1.925 39.913 38.460 -0.787 0.000 1.316 795 Y HN 0.544 nan 8.280 nan 0.000 0.457 796 M N 3.323 122.749 119.600 -0.289 0.000 2.227 796 M HA 0.539 4.913 4.480 -0.177 0.000 0.335 796 M C -2.002 174.352 176.300 0.088 0.000 1.053 796 M CA -1.059 54.259 55.300 0.029 0.000 0.973 796 M CB 1.410 34.059 32.600 0.083 0.000 1.623 796 M HN 0.759 nan 8.290 nan 0.000 0.434 797 L N 7.288 128.578 121.223 0.112 0.000 2.278 797 L HA 0.588 4.822 4.340 -0.177 0.000 0.287 797 L C -1.461 175.341 176.870 -0.114 0.000 1.072 797 L CA 0.390 55.183 54.840 -0.079 0.000 0.819 797 L CB 0.127 42.165 42.059 -0.036 0.000 1.176 797 L HN 0.725 nan 8.230 nan 0.000 0.435 798 I N 8.419 128.896 120.570 -0.154 0.000 2.437 798 I HA 0.407 4.470 4.170 -0.177 0.000 0.279 798 I C -2.317 173.670 176.117 -0.217 0.000 1.028 798 I CA -1.490 59.752 61.300 -0.096 0.000 1.142 798 I CB 1.461 39.555 38.000 0.157 0.000 1.266 798 I HN 0.516 nan 8.210 nan 0.000 0.461 799 P HA 0.393 nan 4.420 nan 0.000 0.285 799 P C -0.671 176.503 177.300 -0.210 0.000 1.280 799 P CA -0.530 62.340 63.100 -0.383 0.000 0.862 799 P CB 1.125 32.457 31.700 -0.614 0.000 1.153 800 N N -2.583 116.059 118.700 -0.097 0.000 2.747 800 N HA -0.117 4.517 4.740 -0.177 0.000 0.249 800 N C -0.108 175.445 175.510 0.072 0.000 1.107 800 N CA 1.313 54.380 53.050 0.028 0.000 0.707 800 N CB -2.200 36.356 38.487 0.114 0.000 1.054 800 N HN 0.421 nan 8.380 nan 0.000 0.555 801 V N -3.497 116.476 119.914 0.098 0.000 3.001 801 V HA 0.820 4.834 4.120 -0.177 0.000 0.314 801 V C 0.276 176.490 176.094 0.199 0.000 1.099 801 V CA -1.194 61.182 62.300 0.125 0.000 0.989 801 V CB 2.368 34.263 31.823 0.120 0.000 1.040 801 V HN 0.156 nan 8.190 nan 0.000 0.434 802 D N 1.699 122.177 120.400 0.129 0.000 2.411 802 D HA 0.238 4.772 4.640 -0.177 0.000 0.251 802 D C 1.153 177.418 176.300 -0.057 0.000 1.201 802 D CA -0.343 53.735 54.000 0.131 0.000 0.996 802 D CB 0.825 41.662 40.800 0.061 0.000 1.101 802 D HN 0.690 nan 8.370 nan 0.000 0.504 803 R N 0.085 120.439 120.500 -0.243 0.000 2.094 803 R HA -0.241 3.993 4.340 -0.177 0.000 0.239 803 R C 2.004 178.049 176.300 -0.424 0.000 1.137 803 R CA 1.981 57.633 56.100 -0.747 0.000 0.943 803 R CB -0.747 29.221 30.300 -0.555 0.000 0.850 803 R HN 0.603 nan 8.270 nan 0.000 0.433 804 A N -0.295 122.386 122.820 -0.231 0.000 1.933 804 A HA -0.133 4.080 4.320 -0.177 0.000 0.218 804 A C 2.180 179.676 177.584 -0.146 0.000 1.175 804 A CA 2.037 53.974 52.037 -0.167 0.000 0.628 804 A CB -0.777 18.159 19.000 -0.107 0.000 0.814 804 A HN 0.500 nan 8.150 nan 0.000 0.444 805 T N -0.857 113.633 114.554 -0.108 0.000 2.777 805 T HA -0.090 4.154 4.350 -0.177 0.000 0.266 805 T C 1.598 176.245 174.700 -0.088 0.000 1.040 805 T CA 1.412 63.466 62.100 -0.077 0.000 1.141 805 T CB -0.372 68.481 68.868 -0.025 0.000 0.868 805 T HN 0.502 nan 8.240 nan 0.000 0.444 806 F N 3.186 122.977 119.950 -0.264 0.000 2.102 806 F HA -0.121 4.299 4.527 -0.177 0.000 0.298 806 F C 1.982 177.608 175.800 -0.290 0.000 1.105 806 F CA 1.113 58.947 58.000 -0.277 0.000 1.239 806 F CB -0.531 38.200 39.000 -0.450 0.000 0.991 806 F HN 0.033 nan 8.300 nan 0.000 0.474 807 N N 0.432 118.904 118.700 -0.380 0.000 2.223 807 N HA -0.206 4.428 4.740 -0.177 0.000 0.185 807 N C 1.803 177.085 175.510 -0.380 0.000 1.016 807 N CA 1.344 54.139 53.050 -0.426 0.000 0.863 807 N CB -0.513 37.823 38.487 -0.252 0.000 0.983 807 N HN 0.438 nan 8.380 nan 0.000 0.429 808 Q N 0.500 120.127 119.800 -0.287 0.000 2.083 808 Q HA 0.135 4.368 4.340 -0.177 0.000 0.198 808 Q C 2.029 177.862 176.000 -0.278 0.000 0.969 808 Q CA 1.072 56.737 55.803 -0.230 0.000 0.838 808 Q CB -0.036 28.608 28.738 -0.157 0.000 0.900 808 Q HN 0.308 nan 8.270 nan 0.000 0.436 809 M N 0.008 119.419 119.600 -0.316 0.000 2.117 809 M HA -0.125 4.249 4.480 -0.177 0.000 0.262 809 M C 2.033 178.041 176.300 -0.486 0.000 1.065 809 M CA 1.502 56.609 55.300 -0.323 0.000 1.114 809 M CB -0.485 31.965 32.600 -0.251 0.000 1.361 809 M HN 0.421 nan 8.290 nan 0.000 0.408 810 I N -2.121 117.990 120.570 -0.764 0.000 2.614 810 I HA -0.192 3.872 4.170 -0.177 0.000 0.258 810 I C 1.981 177.632 176.117 -0.778 0.000 1.189 810 I CA 1.190 61.788 61.300 -1.171 0.000 1.462 810 I CB -0.559 36.545 38.000 -1.494 0.000 1.092 810 I HN 0.139 nan 8.210 nan 0.000 0.442 811 K N 1.737 121.859 120.400 -0.464 0.000 2.062 811 K HA -0.086 4.128 4.320 -0.177 0.000 0.205 811 K C 1.942 178.424 176.600 -0.196 0.000 1.051 811 K CA 1.532 57.661 56.287 -0.263 0.000 0.941 811 K CB -0.220 32.163 32.500 -0.195 0.000 0.719 811 K HN 0.560 nan 8.250 nan 0.000 0.440 812 E N 0.798 120.871 120.200 -0.211 0.000 2.150 812 E HA -0.098 4.146 4.350 -0.177 0.000 0.193 812 E C 1.656 178.185 176.600 -0.118 0.000 0.985 812 E CA 0.691 57.004 56.400 -0.146 0.000 0.814 812 E CB -0.031 29.580 29.700 -0.148 0.000 0.752 812 E HN 0.196 nan 8.360 nan 0.000 0.466 813 L N 1.081 122.206 121.223 -0.163 0.000 2.611 813 L HA 0.047 4.281 4.340 -0.177 0.000 0.229 813 L C 2.187 179.159 176.870 0.170 0.000 1.137 813 L CA -0.035 54.796 54.840 -0.015 0.000 0.901 813 L CB -0.151 41.904 42.059 -0.006 0.000 1.098 813 L HN 0.142 nan 8.230 nan 0.000 0.456 814 E N 0.872 121.117 120.200 0.075 0.000 2.108 814 E HA -0.256 3.988 4.350 -0.177 0.000 0.203 814 E C 1.079 177.832 176.600 0.255 0.000 1.022 814 E CA 1.748 58.277 56.400 0.216 0.000 0.823 814 E CB 0.151 29.908 29.700 0.096 0.000 0.744 814 E HN 0.371 nan 8.360 nan 0.000 0.456 815 S N -0.372 115.425 115.700 0.161 0.000 2.588 815 S HA 0.056 4.420 4.470 -0.177 0.000 0.245 815 S C 1.141 175.803 174.600 0.104 0.000 1.021 815 S CA 0.220 58.496 58.200 0.125 0.000 1.006 815 S CB 0.860 64.115 63.200 0.091 0.000 0.830 815 S HN 0.340 nan 8.310 nan 0.000 0.468 816 S N 1.020 116.795 115.700 0.124 0.000 2.447 816 S HA 0.041 4.405 4.470 -0.177 0.000 0.233 816 S C 0.655 175.163 174.600 -0.153 0.000 1.006 816 S CA 0.081 58.306 58.200 0.041 0.000 0.957 816 S CB -0.453 62.810 63.200 0.105 0.000 0.773 816 S HN 0.427 nan 8.310 nan 0.000 0.507 817 L N 2.519 123.546 121.223 -0.327 0.000 2.385 817 L HA 0.294 4.528 4.340 -0.177 0.000 0.281 817 L C 0.765 177.491 176.870 -0.239 0.000 1.106 817 L CA -0.195 54.315 54.840 -0.550 0.000 0.856 817 L CB -0.037 41.597 42.059 -0.707 0.000 1.186 817 L HN 0.076 nan 8.230 nan 0.000 0.453 818 I N 2.547 123.000 120.570 -0.196 0.000 2.400 818 I HA 0.166 4.229 4.170 -0.177 0.000 0.248 818 I C 0.643 176.700 176.117 -0.100 0.000 1.109 818 I CA 0.712 61.959 61.300 -0.089 0.000 1.425 818 I CB -0.669 37.322 38.000 -0.016 0.000 1.094 818 I HN 0.707 nan 8.210 nan 0.000 0.425 819 E N 0.178 120.299 120.200 -0.132 0.000 2.388 819 E HA 0.295 4.539 4.350 -0.177 0.000 0.281 819 E C -1.001 175.535 176.600 -0.107 0.000 1.046 819 E CA -0.457 55.886 56.400 -0.096 0.000 0.825 819 E CB 1.129 30.797 29.700 -0.053 0.000 1.243 819 E HN 0.138 nan 8.360 nan 0.000 0.438 820 N N 3.048 121.700 118.700 -0.081 0.000 2.732 820 N HA 0.192 4.826 4.740 -0.177 0.000 0.235 820 N C -1.386 174.084 175.510 -0.066 0.000 1.466 820 N CA -0.248 52.756 53.050 -0.077 0.000 0.751 820 N CB -0.049 38.376 38.487 -0.104 0.000 1.317 820 N HN 0.515 nan 8.380 nan 0.000 0.525 821 N N -0.199 118.475 118.700 -0.044 0.000 3.091 821 N HA 0.194 4.828 4.740 -0.177 0.000 0.329 821 N C 0.973 176.439 175.510 -0.073 0.000 1.430 821 N CA -0.598 52.415 53.050 -0.062 0.000 0.755 821 N CB 0.228 38.688 38.487 -0.045 0.000 1.626 821 N HN 0.048 nan 8.380 nan 0.000 0.614 822 E N -1.201 118.933 120.200 -0.111 0.000 2.401 822 E HA -0.137 4.107 4.350 -0.177 0.000 0.199 822 E C 0.453 177.038 176.600 -0.025 0.000 1.023 822 E CA 1.857 58.153 56.400 -0.174 0.000 0.859 822 E CB -0.832 28.752 29.700 -0.192 0.000 0.780 822 E HN 0.813 nan 8.360 nan 0.000 0.523 823 T N -2.547 112.035 114.554 0.047 0.000 2.966 823 T HA 0.353 4.597 4.350 -0.177 0.000 0.254 823 T C 0.278 175.101 174.700 0.204 0.000 0.961 823 T CA -0.312 61.874 62.100 0.143 0.000 0.915 823 T CB 0.232 69.156 68.868 0.093 0.000 1.186 823 T HN 0.076 nan 8.240 nan 0.000 0.505 824 L N 1.401 122.710 121.223 0.144 0.000 2.464 824 L HA 0.641 4.875 4.340 -0.177 0.000 0.266 824 L C -1.938 175.012 176.870 0.133 0.000 0.965 824 L CA -0.515 54.418 54.840 0.156 0.000 0.833 824 L CB 2.373 44.481 42.059 0.081 0.000 1.296 824 L HN 0.155 nan 8.230 nan 0.000 0.405 825 Q N 3.022 122.946 119.800 0.207 0.000 2.304 825 Q HA 0.747 4.980 4.340 -0.177 0.000 0.270 825 Q C -1.496 174.632 176.000 0.214 0.000 1.035 825 Q CA -0.600 55.314 55.803 0.186 0.000 0.781 825 Q CB 2.355 31.278 28.738 0.309 0.000 1.261 825 Q HN 0.653 nan 8.270 nan 0.000 0.444 826 S N 1.639 117.302 115.700 -0.061 0.000 2.533 826 S HA 0.698 5.062 4.470 -0.177 0.000 0.271 826 S C -1.659 172.700 174.600 -0.402 0.000 1.143 826 S CA -0.475 57.657 58.200 -0.112 0.000 0.891 826 S CB 1.607 64.858 63.200 0.085 0.000 1.105 826 S HN 0.305 nan 8.310 nan 0.000 0.468 827 V N 4.445 124.081 119.914 -0.464 0.000 2.709 827 V HA 0.582 4.596 4.120 -0.177 0.000 0.308 827 V C -1.414 174.680 176.094 -0.000 0.000 1.062 827 V CA -0.714 61.354 62.300 -0.386 0.000 0.901 827 V CB 1.824 33.270 31.823 -0.628 0.000 1.003 827 V HN 0.873 nan 8.190 nan 0.000 0.425 828 Y N 2.994 123.200 120.300 -0.155 0.000 2.364 828 Y HA 0.607 5.050 4.550 -0.177 0.000 0.340 828 Y C -0.533 175.235 175.900 -0.219 0.000 0.975 828 Y CA -1.338 56.614 58.100 -0.248 0.000 1.089 828 Y CB 1.764 40.050 38.460 -0.290 0.000 1.192 828 Y HN 0.699 nan 8.280 nan 0.000 0.454 829 D N 4.974 124.915 120.400 -0.765 0.000 2.473 829 D HA 0.346 4.879 4.640 -0.177 0.000 0.226 829 D C 0.543 176.169 176.300 -1.124 0.000 1.089 829 D CA 0.223 53.823 54.000 -0.667 0.000 0.883 829 D CB 1.387 41.997 40.800 -0.316 0.000 1.029 829 D HN 0.810 nan 8.370 nan 0.000 0.517 830 A N 4.537 126.655 122.820 -1.170 0.000 1.972 830 A HA -0.167 4.047 4.320 -0.177 0.000 0.219 830 A C 2.021 179.369 177.584 -0.393 0.000 1.169 830 A CA 1.255 52.766 52.037 -0.877 0.000 0.635 830 A CB -0.214 18.560 19.000 -0.377 0.000 0.810 830 A HN 0.560 nan 8.150 nan 0.000 0.446 831 K N -0.674 119.546 120.400 -0.300 0.000 2.057 831 K HA -0.161 4.052 4.320 -0.177 0.000 0.207 831 K C 2.188 178.698 176.600 -0.150 0.000 1.049 831 K CA 1.692 57.875 56.287 -0.173 0.000 0.931 831 K CB -0.142 32.276 32.500 -0.138 0.000 0.714 831 K HN 0.618 nan 8.250 nan 0.000 0.440 832 Q N -1.328 118.359 119.800 -0.189 0.000 2.250 832 Q HA 0.051 4.285 4.340 -0.177 0.000 0.200 832 Q C 0.579 176.510 176.000 -0.114 0.000 0.941 832 Q CA 0.747 56.475 55.803 -0.126 0.000 0.872 832 Q CB 0.690 29.364 28.738 -0.106 0.000 0.965 832 Q HN 0.585 nan 8.270 nan 0.000 0.480 833 G N 0.946 109.614 108.800 -0.221 0.000 2.204 833 G HA2 -0.199 3.655 3.960 -0.177 0.000 0.244 833 G HA3 -0.199 3.655 3.960 -0.177 0.000 0.244 833 G C -0.327 174.521 174.900 -0.086 0.000 1.062 833 G CA 0.041 45.061 45.100 -0.133 0.000 0.798 833 G HN 0.169 nan 8.290 nan 0.000 0.496 834 V N 0.616 120.415 119.914 -0.192 0.000 2.555 834 V HA 0.768 4.782 4.120 -0.177 0.000 0.302 834 V C 0.037 176.183 176.094 0.087 0.000 1.038 834 V CA -1.021 61.310 62.300 0.052 0.000 0.887 834 V CB 1.791 33.650 31.823 0.060 0.000 0.991 834 V HN 0.320 nan 8.190 nan 0.000 0.434 835 W N 1.836 123.356 121.300 0.367 0.000 2.666 835 W HA 0.709 5.263 4.660 -0.177 0.000 0.334 835 W C 0.219 176.943 176.519 0.340 0.000 1.051 835 W CA -0.797 56.786 57.345 0.398 0.000 1.224 835 W CB 2.565 32.303 29.460 0.464 0.000 1.405 835 W HN 0.737 nan 8.180 nan 0.000 0.513 836 G N 2.943 112.102 108.800 0.599 0.000 2.470 836 G HA2 0.784 4.638 3.960 -0.177 0.000 0.320 836 G HA3 0.784 4.638 3.960 -0.177 0.000 0.320 836 G C -1.436 173.889 174.900 0.708 0.000 1.245 836 G CA -0.571 44.925 45.100 0.660 0.000 0.935 836 G HN 0.365 nan 8.290 nan 0.000 0.476 837 I N 1.469 122.396 120.570 0.595 0.000 2.607 837 I HA 0.364 4.428 4.170 -0.177 0.000 0.290 837 I C -0.842 175.566 176.117 0.484 0.000 1.129 837 I CA -1.087 60.516 61.300 0.505 0.000 1.042 837 I CB 2.736 40.901 38.000 0.275 0.000 1.242 837 I HN 0.134 nan 8.210 nan 0.000 0.421 838 V N 5.557 125.739 119.914 0.446 0.000 2.483 838 V HA 0.427 4.441 4.120 -0.177 0.000 0.297 838 V C -0.350 175.990 176.094 0.409 0.000 1.027 838 V CA -0.733 61.802 62.300 0.392 0.000 0.855 838 V CB 1.943 33.969 31.823 0.339 0.000 0.995 838 V HN 0.615 nan 8.190 nan 0.000 0.424 839 K N 3.406 124.056 120.400 0.417 0.000 2.323 839 K HA 0.463 4.677 4.320 -0.177 0.000 0.259 839 K C -0.647 176.120 176.600 0.279 0.000 0.947 839 K CA -0.608 55.893 56.287 0.356 0.000 0.819 839 K CB 1.908 34.606 32.500 0.330 0.000 1.109 839 K HN 0.601 nan 8.250 nan 0.000 0.429 840 Y N 0.904 121.268 120.300 0.108 0.000 2.482 840 Y HA -0.010 4.434 4.550 -0.177 0.000 0.270 840 Y C 0.236 176.060 175.900 -0.127 0.000 1.152 840 Y CA -0.008 58.029 58.100 -0.106 0.000 1.292 840 Y CB 0.404 38.805 38.460 -0.099 0.000 1.070 840 Y HN 0.660 nan 8.280 nan 0.000 0.528 841 D N -3.330 117.124 120.400 0.089 0.000 2.610 841 D HA 0.131 4.665 4.640 -0.177 0.000 0.271 841 D C -0.611 175.725 176.300 0.060 0.000 1.174 841 D CA -0.727 53.299 54.000 0.042 0.000 0.949 841 D CB 0.481 41.309 40.800 0.048 0.000 1.430 841 D HN -0.235 nan 8.370 nan 0.000 0.467 842 D N -0.192 120.230 120.400 0.038 0.000 2.434 842 D HA 0.095 4.628 4.640 -0.177 0.000 0.232 842 D C 0.217 176.533 176.300 0.027 0.000 1.166 842 D CA 0.077 54.102 54.000 0.042 0.000 0.830 842 D CB -0.139 40.677 40.800 0.026 0.000 0.960 842 D HN 0.420 nan 8.370 nan 0.000 0.497 843 S N -0.767 114.948 115.700 0.026 0.000 2.614 843 S HA 0.262 4.626 4.470 -0.177 0.000 0.265 843 S C 0.410 175.007 174.600 -0.005 0.000 1.303 843 S CA -0.774 57.430 58.200 0.007 0.000 1.000 843 S CB 1.776 64.980 63.200 0.006 0.000 0.935 843 S HN -0.104 nan 8.310 nan 0.000 0.551 844 V N 2.531 122.430 119.914 -0.026 0.000 2.427 844 V HA 0.281 4.295 4.120 -0.177 0.000 0.268 844 V C 0.117 176.170 176.094 -0.068 0.000 1.046 844 V CA -0.242 62.028 62.300 -0.051 0.000 0.970 844 V CB 0.430 32.216 31.823 -0.062 0.000 1.001 844 V HN 0.918 nan 8.190 nan 0.000 0.476 845 S N 3.612 119.261 115.700 -0.085 0.000 2.438 845 S HA 0.400 4.764 4.470 -0.177 0.000 0.316 845 S C 0.237 174.727 174.600 -0.183 0.000 1.084 845 S CA -0.489 57.644 58.200 -0.111 0.000 1.107 845 S CB 1.175 64.320 63.200 -0.091 0.000 0.981 845 S HN 0.784 nan 8.310 nan 0.000 0.466 846 T N 4.707 119.141 114.554 -0.201 0.000 2.771 846 T HA 0.400 4.643 4.350 -0.177 0.000 0.291 846 T C -0.083 174.392 174.700 -0.376 0.000 0.954 846 T CA -0.401 61.527 62.100 -0.286 0.000 1.045 846 T CB 0.159 68.895 68.868 -0.220 0.000 0.917 846 T HN 0.345 nan 8.240 nan 0.000 0.484 847 I N 2.622 122.800 120.570 -0.653 0.000 2.378 847 I HA 0.261 4.324 4.170 -0.177 0.000 0.291 847 I C 0.941 176.576 176.117 -0.803 0.000 0.992 847 I CA -0.588 60.232 61.300 -0.801 0.000 1.154 847 I CB 1.005 38.239 38.000 -1.278 0.000 1.315 847 I HN 0.768 nan 8.210 nan 0.000 0.448 848 S N 4.609 120.060 115.700 -0.415 0.000 3.419 848 S HA -0.290 4.073 4.470 -0.177 0.000 0.350 848 S C 0.948 175.411 174.600 -0.228 0.000 1.128 848 S CA 1.301 59.355 58.200 -0.244 0.000 0.999 848 S CB -1.477 61.655 63.200 -0.114 0.000 0.923 848 S HN 0.934 nan 8.310 nan 0.000 0.522 849 N N -0.325 118.216 118.700 -0.266 0.000 2.708 849 N HA -0.263 4.371 4.740 -0.177 0.000 0.249 849 N C 0.433 175.839 175.510 -0.173 0.000 1.097 849 N CA 1.931 54.865 53.050 -0.193 0.000 0.710 849 N CB -0.814 37.609 38.487 -0.106 0.000 1.032 849 N HN 0.828 nan 8.380 nan 0.000 0.551 850 Q N -1.805 117.819 119.800 -0.294 0.000 2.384 850 Q HA 0.261 4.494 4.340 -0.177 0.000 0.264 850 Q C -0.123 175.778 176.000 -0.166 0.000 0.825 850 Q CA 0.790 56.511 55.803 -0.136 0.000 0.984 850 Q CB 0.712 29.465 28.738 0.025 0.000 1.183 850 Q HN 0.465 nan 8.270 nan 0.000 0.537 851 F N -1.247 118.449 119.950 -0.424 0.000 2.779 851 F HA 0.575 4.996 4.527 -0.177 0.000 0.316 851 F C -1.862 173.612 175.800 -0.543 0.000 1.164 851 F CA -1.257 56.377 58.000 -0.609 0.000 0.924 851 F CB 1.105 39.549 39.000 -0.927 0.000 1.348 851 F HN -0.340 nan 8.300 nan 0.000 0.467 852 Q N 1.446 121.066 119.800 -0.300 0.000 2.375 852 Q HA 0.706 4.939 4.340 -0.177 0.000 0.271 852 Q C -1.396 174.492 176.000 -0.186 0.000 1.074 852 Q CA -1.436 54.216 55.803 -0.252 0.000 0.808 852 Q CB 3.373 31.966 28.738 -0.242 0.000 1.327 852 Q HN 0.728 nan 8.270 nan 0.000 0.441 853 V N 0.130 119.965 119.914 -0.132 0.000 2.513 853 V HA 0.472 4.486 4.120 -0.177 0.000 0.299 853 V C 0.121 176.172 176.094 -0.071 0.000 1.035 853 V CA -0.650 61.566 62.300 -0.140 0.000 0.889 853 V CB 1.006 32.539 31.823 -0.483 0.000 0.988 853 V HN 0.829 nan 8.190 nan 0.000 0.440 854 L N 1.270 122.506 121.223 0.022 0.000 2.731 854 L HA 0.489 4.722 4.340 -0.177 0.000 0.240 854 L C 0.742 177.658 176.870 0.076 0.000 1.120 854 L CA 0.147 55.002 54.840 0.025 0.000 0.913 854 L CB -0.020 42.033 42.059 -0.010 0.000 1.213 854 L HN 0.634 nan 8.230 nan 0.000 0.515 855 K N 0.787 121.295 120.400 0.181 0.000 2.375 855 K HA 0.425 4.639 4.320 -0.177 0.000 0.249 855 K C -0.519 176.280 176.600 0.331 0.000 0.942 855 K CA -0.888 55.507 56.287 0.179 0.000 0.806 855 K CB 2.648 35.175 32.500 0.045 0.000 1.227 855 K HN -0.110 nan 8.250 nan 0.000 0.430 856 R N 0.943 121.577 120.500 0.224 0.000 2.585 856 R HA 0.219 4.452 4.340 -0.177 0.000 0.275 856 R C -0.073 176.447 176.300 0.367 0.000 1.018 856 R CA 1.122 57.350 56.100 0.214 0.000 1.072 856 R CB -0.029 30.286 30.300 0.024 0.000 0.953 856 R HN 0.856 nan 8.270 nan 0.000 0.419 857 G N 1.401 110.463 108.800 0.436 0.000 2.352 857 G HA2 0.157 4.011 3.960 -0.177 0.000 0.283 857 G HA3 0.157 4.011 3.960 -0.177 0.000 0.283 857 G C -1.787 173.191 174.900 0.131 0.000 1.308 857 G CA -0.526 44.698 45.100 0.207 0.000 0.892 857 G HN 0.536 nan 8.290 nan 0.000 0.504 858 V N 0.482 120.260 119.914 -0.227 0.000 2.495 858 V HA 0.774 4.787 4.120 -0.177 0.000 0.298 858 V C -1.099 174.954 176.094 -0.068 0.000 1.031 858 V CA -0.658 61.620 62.300 -0.037 0.000 0.871 858 V CB 1.197 32.944 31.823 -0.126 0.000 0.988 858 V HN 0.678 nan 8.190 nan 0.000 0.432 859 Y N 1.083 121.474 120.300 0.151 0.000 2.545 859 Y HA 0.749 5.193 4.550 -0.177 0.000 0.348 859 Y C 0.248 176.262 175.900 0.190 0.000 1.002 859 Y CA -1.098 57.122 58.100 0.199 0.000 1.039 859 Y CB 2.552 41.171 38.460 0.264 0.000 1.271 859 Y HN 0.506 nan 8.280 nan 0.000 0.467 860 T N 3.905 118.655 114.554 0.326 0.000 3.050 860 T HA 0.631 4.875 4.350 -0.177 0.000 0.310 860 T C -0.842 174.000 174.700 0.236 0.000 0.978 860 T CA -0.406 61.857 62.100 0.272 0.000 1.013 860 T CB 0.361 69.332 68.868 0.172 0.000 1.000 860 T HN 0.398 nan 8.240 nan 0.000 0.447 861 I N 2.383 123.134 120.570 0.301 0.000 2.608 861 I HA 0.602 4.666 4.170 -0.177 0.000 0.295 861 I C -0.059 176.296 176.117 0.396 0.000 1.049 861 I CA -0.977 60.458 61.300 0.224 0.000 1.063 861 I CB 2.410 40.424 38.000 0.024 0.000 1.248 861 I HN 0.262 nan 8.210 nan 0.000 0.424 862 R N 4.894 125.571 120.500 0.295 0.000 2.561 862 R HA 0.440 4.674 4.340 -0.177 0.000 0.297 862 R C -1.131 175.363 176.300 0.323 0.000 0.969 862 R CA -0.830 55.461 56.100 0.317 0.000 0.879 862 R CB 1.944 32.340 30.300 0.161 0.000 1.178 862 R HN 0.561 nan 8.270 nan 0.000 0.445 863 K N 3.172 123.806 120.400 0.390 0.000 2.213 863 K HA 0.200 4.414 4.320 -0.177 0.000 0.270 863 K C -1.124 175.494 176.600 0.029 0.000 1.002 863 K CA -0.293 56.084 56.287 0.150 0.000 0.868 863 K CB 1.139 33.857 32.500 0.364 0.000 1.093 863 K HN 0.565 nan 8.250 nan 0.000 0.454 864 E N 3.400 123.553 120.200 -0.078 0.000 2.267 864 E HA 0.250 4.494 4.350 -0.177 0.000 0.248 864 E C 0.124 176.679 176.600 -0.073 0.000 0.899 864 E CA -0.434 55.941 56.400 -0.042 0.000 0.764 864 E CB 1.528 31.215 29.700 -0.021 0.000 1.227 864 E HN 0.981 nan 8.360 nan 0.000 0.421 865 G N 3.967 112.738 108.800 -0.048 0.000 2.565 865 G HA2 -0.338 3.516 3.960 -0.177 0.000 0.295 865 G HA3 -0.338 3.516 3.960 -0.177 0.000 0.295 865 G C 0.272 175.121 174.900 -0.085 0.000 1.165 865 G CA 0.358 45.433 45.100 -0.042 0.000 0.977 865 G HN 0.607 nan 8.290 nan 0.000 0.546 866 D N 2.017 122.369 120.400 -0.080 0.000 2.363 866 D HA 0.227 4.760 4.640 -0.177 0.000 0.214 866 D C 0.616 176.823 176.300 -0.154 0.000 1.093 866 D CA 0.270 54.216 54.000 -0.090 0.000 0.837 866 D CB 0.470 41.267 40.800 -0.004 0.000 0.948 866 D HN 0.436 nan 8.370 nan 0.000 0.507 867 E N 0.344 120.431 120.200 -0.188 0.000 2.248 867 E HA 0.299 4.542 4.350 -0.177 0.000 0.272 867 E C -0.755 175.658 176.600 -0.312 0.000 1.008 867 E CA -0.454 55.861 56.400 -0.143 0.000 0.856 867 E CB 1.555 31.222 29.700 -0.056 0.000 1.120 867 E HN 0.036 nan 8.360 nan 0.000 0.397 868 Y N 0.737 121.035 120.300 -0.003 0.000 2.361 868 Y HA 0.271 4.715 4.550 -0.177 0.000 0.337 868 Y C -0.158 175.633 175.900 -0.182 0.000 0.965 868 Y CA -0.911 57.128 58.100 -0.103 0.000 1.091 868 Y CB 1.590 39.908 38.460 -0.237 0.000 1.182 868 Y HN 0.124 nan 8.280 nan 0.000 0.450 869 K N 4.070 124.480 120.400 0.016 0.000 2.183 869 K HA 0.629 4.843 4.320 -0.177 0.000 0.274 869 K C -1.118 175.428 176.600 -0.089 0.000 1.009 869 K CA -0.050 56.220 56.287 -0.028 0.000 0.888 869 K CB 0.896 33.405 32.500 0.016 0.000 1.078 869 K HN 0.523 nan 8.250 nan 0.000 0.459 870 I N 1.663 122.154 120.570 -0.131 0.000 2.509 870 I HA 0.560 4.623 4.170 -0.177 0.000 0.293 870 I C -0.692 175.417 176.117 -0.013 0.000 1.020 870 I CA -1.034 60.182 61.300 -0.140 0.000 1.088 870 I CB 2.268 40.089 38.000 -0.298 0.000 1.267 870 I HN 0.554 nan 8.210 nan 0.000 0.430 871 A N 5.733 128.584 122.820 0.052 0.000 2.410 871 A HA 0.598 4.811 4.320 -0.177 0.000 0.289 871 A C -1.558 176.085 177.584 0.098 0.000 1.200 871 A CA -0.371 51.705 52.037 0.065 0.000 0.751 871 A CB 0.537 19.565 19.000 0.046 0.000 1.161 871 A HN 0.644 nan 8.150 nan 0.000 0.459 872 Y N 2.362 122.625 120.300 -0.062 0.000 2.429 872 Y HA 0.698 5.142 4.550 -0.177 0.000 0.342 872 Y C -1.680 174.189 175.900 -0.052 0.000 1.004 872 Y CA -1.320 56.660 58.100 -0.200 0.000 1.075 872 Y CB 1.604 39.885 38.460 -0.299 0.000 1.214 872 Y HN 0.639 nan 8.280 nan 0.000 0.455 873 Y N 5.593 125.170 120.300 -1.206 0.000 2.396 873 Y HA 0.332 4.776 4.550 -0.177 0.000 0.332 873 Y C -1.462 173.817 175.900 -1.035 0.000 1.034 873 Y CA -1.479 56.094 58.100 -0.877 0.000 1.057 873 Y CB 1.495 39.691 38.460 -0.440 0.000 1.220 873 Y HN 0.788 nan 8.280 nan 0.000 0.440 874 N N 8.195 126.186 118.700 -1.182 0.000 2.589 874 N HA 0.288 4.922 4.740 -0.177 0.000 0.232 874 N C -1.980 172.914 175.510 -1.028 0.000 1.015 874 N CA -2.113 50.476 53.050 -0.769 0.000 0.931 874 N CB 1.267 39.590 38.487 -0.272 0.000 1.150 874 N HN 0.369 nan 8.380 nan 0.000 0.512 875 P HA -0.158 nan 4.420 nan 0.000 0.220 875 P C 0.286 177.393 177.300 -0.322 0.000 1.148 875 P CA 1.284 63.956 63.100 -0.712 0.000 0.803 875 P CB 0.399 31.785 31.700 -0.523 0.000 0.782 876 E N -0.192 119.907 120.200 -0.168 0.000 2.076 876 E HA -0.075 4.168 4.350 -0.177 0.000 0.190 876 E C 1.909 178.473 176.600 -0.060 0.000 0.979 876 E CA 1.819 58.198 56.400 -0.035 0.000 0.807 876 E CB -0.447 29.289 29.700 0.059 0.000 0.761 876 E HN 0.381 nan 8.360 nan 0.000 0.454 877 T N -2.220 112.273 114.554 -0.102 0.000 3.081 877 T HA 0.031 4.275 4.350 -0.177 0.000 0.250 877 T C 0.512 175.168 174.700 -0.073 0.000 1.100 877 T CA -0.172 61.892 62.100 -0.062 0.000 1.038 877 T CB 0.155 69.000 68.868 -0.038 0.000 0.962 877 T HN 0.051 nan 8.240 nan 0.000 0.516 878 Q N 0.777 120.467 119.800 -0.183 0.000 2.463 878 Q HA -0.150 4.084 4.340 -0.177 0.000 0.299 878 Q C -0.833 175.192 176.000 0.041 0.000 1.353 878 Q CA 0.686 56.444 55.803 -0.075 0.000 0.828 878 Q CB -1.642 27.146 28.738 0.084 0.000 1.157 878 Q HN 0.757 nan 8.270 nan 0.000 0.436 879 E N -0.794 119.346 120.200 -0.100 0.000 2.383 879 E HA 0.542 4.786 4.350 -0.177 0.000 0.275 879 E C -0.676 175.952 176.600 0.047 0.000 0.918 879 E CA -0.357 56.070 56.400 0.045 0.000 0.764 879 E CB 2.176 31.899 29.700 0.038 0.000 1.252 879 E HN 0.112 nan 8.360 nan 0.000 0.449 880 S N 0.333 116.127 115.700 0.155 0.000 2.414 880 S HA 0.876 5.240 4.470 -0.177 0.000 0.267 880 S C -0.894 173.873 174.600 0.278 0.000 1.165 880 S CA 0.309 58.640 58.200 0.217 0.000 1.028 880 S CB 0.903 64.214 63.200 0.184 0.000 1.154 880 S HN 0.599 nan 8.310 nan 0.000 0.472 881 A N 0.559 123.542 122.820 0.272 0.000 2.599 881 A HA 0.659 4.873 4.320 -0.177 0.000 0.294 881 A C -3.145 174.469 177.584 0.050 0.000 1.055 881 A CA -1.156 50.954 52.037 0.122 0.000 0.683 881 A CB 0.033 19.047 19.000 0.024 0.000 1.278 881 A HN 0.563 nan 8.150 nan 0.000 0.412 882 P HA 0.147 nan 4.420 nan 0.000 0.266 882 P C 0.001 177.302 177.300 0.002 0.000 1.195 882 P CA 0.069 63.179 63.100 0.017 0.000 0.768 882 P CB 0.569 32.277 31.700 0.014 0.000 0.838 883 D N 2.011 122.424 120.400 0.021 0.000 2.116 883 D HA -0.216 4.318 4.640 -0.177 0.000 0.193 883 D C 1.805 178.147 176.300 0.070 0.000 0.998 883 D CA 1.397 55.421 54.000 0.039 0.000 0.836 883 D CB -0.322 40.503 40.800 0.042 0.000 0.951 883 D HN 0.554 nan 8.370 nan 0.000 0.449 884 Q N 1.228 121.060 119.800 0.053 0.000 2.364 884 Q HA -0.150 4.083 4.340 -0.177 0.000 0.209 884 Q C 1.406 177.413 176.000 0.012 0.000 0.977 884 Q CA 1.130 56.960 55.803 0.045 0.000 0.885 884 Q CB -0.398 28.358 28.738 0.030 0.000 0.941 884 Q HN 0.406 nan 8.270 nan 0.000 0.464 885 E N 0.449 120.640 120.200 -0.015 0.000 2.216 885 E HA -0.057 4.186 4.350 -0.177 0.000 0.192 885 E C 1.772 178.326 176.600 -0.077 0.000 0.988 885 E CA 1.289 57.659 56.400 -0.049 0.000 0.834 885 E CB 0.484 30.141 29.700 -0.072 0.000 0.772 885 E HN 0.417 nan 8.360 nan 0.000 0.479 886 V N -2.714 117.153 119.914 -0.078 0.000 3.548 886 V HA 0.322 4.336 4.120 -0.177 0.000 0.279 886 V C -0.090 176.113 176.094 0.182 0.000 1.446 886 V CA -0.459 61.817 62.300 -0.040 0.000 1.023 886 V CB 0.137 31.736 31.823 -0.373 0.000 0.820 886 V HN 0.024 nan 8.190 nan 0.000 0.438 887 F N 1.213 121.141 119.950 -0.037 0.000 2.578 887 F HA 0.787 5.208 4.527 -0.177 0.000 0.311 887 F C -0.814 174.939 175.800 -0.078 0.000 1.094 887 F CA -0.777 57.184 58.000 -0.065 0.000 0.923 887 F CB 1.874 40.816 39.000 -0.097 0.000 1.230 887 F HN -0.099 nan 8.300 nan 0.000 0.450 888 K N 6.071 125.945 120.400 -0.877 0.000 2.619 888 K HA 0.198 4.412 4.320 -0.177 0.000 0.251 888 K C -1.496 174.615 176.600 -0.814 0.000 0.987 888 K CA -0.647 55.279 56.287 -0.602 0.000 0.844 888 K CB 1.991 34.317 32.500 -0.291 0.000 1.237 888 K HN 0.883 nan 8.250 nan 0.000 0.447 889 K N 4.997 125.055 120.400 -0.571 0.000 2.295 889 K HA 0.234 4.447 4.320 -0.177 0.000 0.270 889 K C -0.072 176.420 176.600 -0.180 0.000 1.011 889 K CA -0.325 55.758 56.287 -0.341 0.000 0.953 889 K CB 0.629 33.134 32.500 0.008 0.000 0.956 889 K HN 0.530 nan 8.250 nan 0.000 0.477 890 L N 0.000 121.149 121.223 -0.123 0.000 2.949 890 L HA 0.000 4.234 4.340 -0.177 0.000 0.249 890 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 890 L CB 0.000 41.997 42.059 -0.103 0.000 0.961 890 L HN 0.000 nan 8.230 nan 0.000 0.502