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 3ly2_1_F DATA FIRST_RESID 158 DATA SEQUENCE VNTENEDHLA KELEDLNKWG LNIFNVAGYS HNRPLTCIMY AIFQERDLLK DATA SEQUENCE TFRISSDTFI TYMMTLEDHY HSDVAYHNSL HAADVAQSTH VLLSTPALDA DATA SEQUENCE VFTDLEILAA IFAAAIHDVD HPGVSNQFLI NTNSELALMY NDESVLENHH DATA SEQUENCE LAVGFKLLQE EHCDIFMNLT KKQRQTLRKM VIDMVLATDM SKHMSLLADL DATA SEQUENCE KTMVETKKVT SSGVLLLDNY TDRIQVLRNM VHCADLSNPT KSLELYRQWT DATA SEQUENCE DRIMEEFFQQ GDKERERGME ISPMCDKHTA SVEKSQVGFI DYIVHPLWET DATA SEQUENCE WADLVQPDAQ DILDTLEDNR NWYQSMIPQ 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 158 V HA 0.000 nan 4.120 nan 0.000 0.244 158 V C 0.000 176.185 176.094 0.152 0.000 1.182 158 V CA 0.000 62.408 62.300 0.180 0.000 1.235 158 V CB 0.000 31.889 31.823 0.110 0.000 1.184 159 N N 1.657 120.422 118.700 0.109 0.000 2.482 159 N HA 0.573 5.313 4.740 0.000 0.000 0.279 159 N C 1.246 176.789 175.510 0.055 0.000 1.182 159 N CA 0.229 53.337 53.050 0.097 0.000 0.969 159 N CB 1.634 40.181 38.487 0.100 0.000 1.201 159 N HN 1.004 nan 8.380 nan 0.000 0.523 160 T N -0.012 114.569 114.554 0.045 0.000 2.720 160 T HA -0.201 4.150 4.350 0.000 0.000 0.268 160 T C 1.726 176.428 174.700 0.004 0.000 1.037 160 T CA 2.439 64.552 62.100 0.021 0.000 1.144 160 T CB -0.600 68.280 68.868 0.019 0.000 0.864 160 T HN 0.651 nan 8.240 nan 0.000 0.444 161 E N 1.302 121.515 120.200 0.021 0.000 2.216 161 E HA -0.042 4.308 4.350 0.000 0.000 0.192 161 E C 1.924 178.549 176.600 0.041 0.000 0.988 161 E CA 1.121 57.536 56.400 0.024 0.000 0.834 161 E CB -0.898 28.838 29.700 0.060 0.000 0.772 161 E HN 0.920 nan 8.360 nan 0.000 0.479 162 N N -0.530 118.195 118.700 0.041 0.000 2.416 162 N HA -0.021 4.719 4.740 0.000 0.000 0.177 162 N C 1.884 177.361 175.510 -0.055 0.000 1.036 162 N CA 0.611 53.670 53.050 0.016 0.000 0.901 162 N CB 0.131 38.658 38.487 0.066 0.000 0.976 162 N HN 0.512 nan 8.380 nan 0.000 0.444 163 E N 1.190 121.370 120.200 -0.033 0.000 2.077 163 E HA -0.214 4.137 4.350 0.000 0.000 0.193 163 E C 0.721 177.268 176.600 -0.088 0.000 0.989 163 E CA 1.249 57.630 56.400 -0.033 0.000 0.800 163 E CB 0.182 29.874 29.700 -0.013 0.000 0.746 163 E HN 0.268 nan 8.360 nan 0.000 0.452 164 D N -0.354 119.955 120.400 -0.150 0.000 2.097 164 D HA -0.153 4.487 4.640 0.000 0.000 0.197 164 D C 1.921 178.047 176.300 -0.290 0.000 0.984 164 D CA 0.987 54.855 54.000 -0.221 0.000 0.826 164 D CB -0.422 40.200 40.800 -0.298 0.000 0.973 164 D HN 0.307 nan 8.370 nan 0.000 0.460 165 H N -0.139 118.718 119.070 -0.355 0.000 2.352 165 H HA -0.093 4.463 4.556 0.000 0.000 0.299 165 H C 2.174 177.194 175.328 -0.513 0.000 1.097 165 H CA 0.719 56.393 56.048 -0.623 0.000 1.311 165 H CB -0.394 28.545 29.762 -1.373 0.000 1.377 165 H HN 0.113 nan 8.280 nan 0.000 0.504 166 L N 0.976 122.053 121.223 -0.243 0.000 2.017 166 L HA -0.061 4.279 4.340 0.000 0.000 0.208 166 L C 2.585 179.466 176.870 0.018 0.000 1.073 166 L CA 1.908 56.752 54.840 0.005 0.000 0.745 166 L CB -1.068 41.031 42.059 0.066 0.000 0.894 166 L HN 0.164 nan 8.230 nan 0.000 0.432 167 A N -0.581 122.226 122.820 -0.022 0.000 1.883 167 A HA -0.258 4.062 4.320 0.000 0.000 0.217 167 A C 2.434 180.015 177.584 -0.005 0.000 1.186 167 A CA 2.018 54.049 52.037 -0.010 0.000 0.624 167 A CB -0.719 18.263 19.000 -0.031 0.000 0.822 167 A HN 0.426 nan 8.150 nan 0.000 0.444 168 K N -0.423 119.959 120.400 -0.029 0.000 2.063 168 K HA -0.197 4.123 4.320 0.000 0.000 0.208 168 K C 1.931 178.553 176.600 0.037 0.000 1.048 168 K CA 1.950 58.232 56.287 -0.008 0.000 0.928 168 K CB -0.177 32.303 32.500 -0.033 0.000 0.713 168 K HN 0.475 nan 8.250 nan 0.000 0.442 169 E N 0.646 120.886 120.200 0.067 0.000 2.150 169 E HA -0.047 4.303 4.350 0.000 0.000 0.193 169 E C 1.808 178.461 176.600 0.087 0.000 0.985 169 E CA 0.718 57.184 56.400 0.111 0.000 0.814 169 E CB -0.052 29.765 29.700 0.196 0.000 0.752 169 E HN 0.261 nan 8.360 nan 0.000 0.466 170 L N 0.478 121.744 121.223 0.072 0.000 2.610 170 L HA -0.007 4.333 4.340 0.000 0.000 0.232 170 L C 1.648 178.552 176.870 0.058 0.000 1.149 170 L CA 0.471 55.349 54.840 0.064 0.000 0.872 170 L CB -0.192 41.900 42.059 0.054 0.000 0.992 170 L HN 0.146 nan 8.230 nan 0.000 0.447 171 E N 0.068 120.298 120.200 0.051 0.000 2.338 171 E HA -0.162 4.188 4.350 0.000 0.000 0.197 171 E C 0.552 177.189 176.600 0.061 0.000 1.007 171 E CA 0.660 57.088 56.400 0.047 0.000 0.849 171 E CB 0.154 29.876 29.700 0.036 0.000 0.774 171 E HN 0.450 nan 8.360 nan 0.000 0.506 172 D N 0.214 120.656 120.400 0.071 0.000 2.388 172 D HA -0.006 4.634 4.640 0.000 0.000 0.221 172 D C 1.442 177.803 176.300 0.102 0.000 1.133 172 D CA -0.059 53.990 54.000 0.082 0.000 0.831 172 D CB 0.469 41.315 40.800 0.077 0.000 0.962 172 D HN 0.097 nan 8.370 nan 0.000 0.502 173 L N 1.249 122.538 121.223 0.109 0.000 2.081 173 L HA -0.164 4.176 4.340 0.000 0.000 0.212 173 L C 1.144 178.153 176.870 0.231 0.000 1.080 173 L CA 1.732 56.662 54.840 0.150 0.000 0.754 173 L CB -0.279 41.858 42.059 0.130 0.000 0.893 173 L HN -0.056 nan 8.230 nan 0.000 0.433 174 N N -0.503 118.307 118.700 0.184 0.000 2.322 174 N HA 0.056 4.796 4.740 0.000 0.000 0.194 174 N C -0.197 175.378 175.510 0.108 0.000 1.126 174 N CA 0.268 53.396 53.050 0.129 0.000 0.845 174 N CB 0.175 38.719 38.487 0.096 0.000 0.976 174 N HN 0.465 nan 8.380 nan 0.000 0.475 175 K N -0.512 119.970 120.400 0.136 0.000 2.156 175 K HA 0.144 4.464 4.320 0.000 0.000 0.254 175 K C 0.343 177.079 176.600 0.226 0.000 0.950 175 K CA -0.768 55.617 56.287 0.163 0.000 0.849 175 K CB 1.871 34.447 32.500 0.128 0.000 1.100 175 K HN 0.061 nan 8.250 nan 0.000 0.434 176 W N 2.194 123.510 121.300 0.026 0.000 2.465 176 W HA -0.066 4.594 4.660 0.000 0.000 0.268 176 W C 0.788 177.327 176.519 0.033 0.000 1.242 176 W CA 1.313 58.670 57.345 0.021 0.000 1.248 176 W CB 0.382 29.839 29.460 -0.004 0.000 1.118 176 W HN 0.851 nan 8.180 nan 0.000 0.587 177 G N 0.975 109.879 108.800 0.173 0.000 3.088 177 G HA2 0.036 3.996 3.960 0.000 0.000 0.212 177 G HA3 0.036 3.996 3.960 0.000 0.000 0.212 177 G C 0.260 175.190 174.900 0.050 0.000 1.173 177 G CA -0.503 44.649 45.100 0.086 0.000 0.779 177 G HN 0.112 nan 8.290 nan 0.000 0.540 178 L N 0.528 121.775 121.223 0.041 0.000 2.506 178 L HA 0.201 4.541 4.340 0.000 0.000 0.281 178 L C -0.118 176.774 176.870 0.037 0.000 1.228 178 L CA -0.330 54.537 54.840 0.045 0.000 0.850 178 L CB 0.688 42.775 42.059 0.047 0.000 1.110 178 L HN -0.007 nan 8.230 nan 0.000 0.496 179 N N 4.364 123.098 118.700 0.058 0.000 2.609 179 N HA 0.063 4.803 4.740 0.000 0.000 0.234 179 N C 0.648 176.190 175.510 0.053 0.000 1.001 179 N CA -0.294 52.805 53.050 0.081 0.000 0.926 179 N CB 1.002 39.538 38.487 0.082 0.000 1.130 179 N HN 0.773 nan 8.380 nan 0.000 0.510 180 I N 3.702 124.271 120.570 -0.001 0.000 2.493 180 I HA -0.086 4.084 4.170 0.000 0.000 0.254 180 I C 1.165 177.158 176.117 -0.207 0.000 1.160 180 I CA 1.175 62.406 61.300 -0.116 0.000 1.445 180 I CB -0.176 37.724 38.000 -0.166 0.000 1.086 180 I HN 0.418 nan 8.210 nan 0.000 0.433 181 F N 0.693 120.557 119.950 -0.143 0.000 2.134 181 F HA -0.221 4.306 4.527 0.000 0.000 0.299 181 F C 2.350 178.020 175.800 -0.216 0.000 1.097 181 F CA 1.451 59.322 58.000 -0.215 0.000 1.264 181 F CB -0.917 37.914 39.000 -0.282 0.000 1.001 181 F HN 0.163 nan 8.300 nan 0.000 0.479 182 N N 0.246 118.941 118.700 -0.009 0.000 2.142 182 N HA -0.115 4.625 4.740 0.000 0.000 0.186 182 N C 2.157 177.553 175.510 -0.189 0.000 1.023 182 N CA 1.188 54.134 53.050 -0.172 0.000 0.852 182 N CB -0.778 37.698 38.487 -0.018 0.000 0.998 182 N HN 0.105 nan 8.380 nan 0.000 0.424 183 V N 1.979 121.878 119.914 -0.024 0.000 2.287 183 V HA -0.250 3.870 4.120 0.000 0.000 0.248 183 V C 2.500 178.569 176.094 -0.040 0.000 1.053 183 V CA 1.961 64.279 62.300 0.031 0.000 1.027 183 V CB -1.071 30.764 31.823 0.020 0.000 0.646 183 V HN 0.301 nan 8.190 nan 0.000 0.447 184 A N 0.417 123.175 122.820 -0.104 0.000 1.940 184 A HA -0.136 4.184 4.320 0.000 0.000 0.219 184 A C 2.391 179.891 177.584 -0.140 0.000 1.176 184 A CA 2.043 54.012 52.037 -0.113 0.000 0.631 184 A CB -1.179 17.736 19.000 -0.141 0.000 0.814 184 A HN 0.568 nan 8.150 nan 0.000 0.446 185 G N -2.143 106.508 108.800 -0.249 0.000 2.422 185 G HA2 -0.090 3.870 3.960 0.000 0.000 0.218 185 G HA3 -0.090 3.870 3.960 0.000 0.000 0.218 185 G C 1.068 175.759 174.900 -0.349 0.000 1.140 185 G CA 0.934 45.819 45.100 -0.359 0.000 0.775 185 G HN 0.563 nan 8.290 nan 0.000 0.545 186 Y N 0.840 121.089 120.300 -0.086 0.000 2.493 186 Y HA 0.280 4.830 4.550 0.000 0.000 0.275 186 Y C 1.666 177.502 175.900 -0.107 0.000 1.183 186 Y CA -0.398 57.645 58.100 -0.095 0.000 1.258 186 Y CB 0.190 38.636 38.460 -0.024 0.000 1.108 186 Y HN 0.224 nan 8.280 nan 0.000 0.521 187 S N -2.104 113.596 115.700 -0.001 0.000 2.941 187 S HA 0.163 4.633 4.470 0.000 0.000 0.251 187 S C -0.366 174.265 174.600 0.052 0.000 1.029 187 S CA -0.401 57.813 58.200 0.024 0.000 1.062 187 S CB -0.635 62.598 63.200 0.056 0.000 0.977 187 S HN 0.431 nan 8.310 nan 0.000 0.552 188 H N 1.904 120.987 119.070 0.022 0.000 2.713 188 H HA -0.164 4.392 4.556 0.000 0.000 0.311 188 H C 0.493 175.811 175.328 -0.016 0.000 1.175 188 H CA 1.096 57.146 56.048 0.002 0.000 1.143 188 H CB -1.874 27.892 29.762 0.008 0.000 1.434 188 H HN 0.800 nan 8.280 nan 0.000 0.418 189 N N -0.044 118.677 118.700 0.034 0.000 2.738 189 N HA -0.192 4.548 4.740 0.000 0.000 0.249 189 N C -0.574 174.933 175.510 -0.006 0.000 1.047 189 N CA 0.866 53.914 53.050 -0.003 0.000 0.707 189 N CB -0.210 38.279 38.487 0.002 0.000 0.937 189 N HN 0.402 nan 8.380 nan 0.000 0.545 190 R N 0.004 120.502 120.500 -0.004 0.000 2.782 190 R HA 0.246 4.586 4.340 0.000 0.000 0.293 190 R C -1.829 174.451 176.300 -0.034 0.000 1.333 190 R CA -1.061 55.028 56.100 -0.019 0.000 1.479 190 R CB 0.826 31.131 30.300 0.007 0.000 1.306 190 R HN 0.326 nan 8.270 nan 0.000 0.654 191 P HA -0.143 nan 4.420 nan 0.000 0.219 191 P C 1.323 178.575 177.300 -0.080 0.000 1.150 191 P CA 0.517 63.572 63.100 -0.075 0.000 0.814 191 P CB 0.506 32.132 31.700 -0.123 0.000 0.787 192 L N 0.319 121.468 121.223 -0.124 0.000 2.005 192 L HA -0.066 4.274 4.340 0.000 0.000 0.207 192 L C 2.331 179.156 176.870 -0.075 0.000 1.072 192 L CA 2.297 57.053 54.840 -0.139 0.000 0.744 192 L CB -1.704 40.217 42.059 -0.231 0.000 0.895 192 L HN -0.091 nan 8.230 nan 0.000 0.433 193 T N -1.351 113.158 114.554 -0.074 0.000 2.708 193 T HA -0.257 4.093 4.350 0.000 0.000 0.266 193 T C 2.055 176.790 174.700 0.059 0.000 1.037 193 T CA 1.562 63.630 62.100 -0.054 0.000 1.146 193 T CB -0.913 67.907 68.868 -0.081 0.000 0.865 193 T HN 0.624 nan 8.240 nan 0.000 0.435 194 C N 0.836 120.172 119.300 0.061 0.000 2.436 194 C HA -0.025 4.435 4.460 0.000 0.000 0.277 194 C C 2.538 177.616 174.990 0.147 0.000 1.241 194 C CA 0.382 59.475 59.018 0.124 0.000 1.721 194 C CB -1.321 26.470 27.740 0.085 0.000 2.043 194 C HN 0.509 nan 8.230 nan 0.000 0.472 195 I N 0.658 121.279 120.570 0.085 0.000 2.315 195 I HA -0.108 4.062 4.170 0.000 0.000 0.248 195 I C 2.365 178.560 176.117 0.129 0.000 1.117 195 I CA 1.648 62.995 61.300 0.079 0.000 1.404 195 I CB -0.398 37.618 38.000 0.026 0.000 1.071 195 I HN 0.274 nan 8.210 nan 0.000 0.419 196 M N -1.071 118.629 119.600 0.168 0.000 2.117 196 M HA -0.251 4.229 4.480 0.000 0.000 0.262 196 M C 2.344 178.902 176.300 0.429 0.000 1.065 196 M CA 1.748 57.221 55.300 0.287 0.000 1.114 196 M CB -1.480 31.249 32.600 0.214 0.000 1.361 196 M HN 0.302 nan 8.290 nan 0.000 0.408 197 Y N 1.144 121.617 120.300 0.289 0.000 2.128 197 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 197 Y C 2.433 178.390 175.900 0.096 0.000 1.154 197 Y CA 1.645 59.874 58.100 0.215 0.000 1.149 197 Y CB -0.790 37.793 38.460 0.205 0.000 0.976 197 Y HN 0.214 nan 8.280 nan 0.000 0.505 198 A N 0.279 123.162 122.820 0.105 0.000 1.883 198 A HA -0.193 4.127 4.320 0.000 0.000 0.217 198 A C 2.414 179.966 177.584 -0.054 0.000 1.186 198 A CA 2.065 54.080 52.037 -0.037 0.000 0.624 198 A CB -1.193 17.817 19.000 0.016 0.000 0.822 198 A HN 0.517 nan 8.150 nan 0.000 0.444 199 I N -1.891 118.668 120.570 -0.019 0.000 2.127 199 I HA -0.268 3.902 4.170 0.000 0.000 0.241 199 I C 2.275 178.373 176.117 -0.033 0.000 1.075 199 I CA 1.510 62.710 61.300 -0.167 0.000 1.334 199 I CB -0.421 37.505 38.000 -0.123 0.000 1.040 199 I HN 0.284 nan 8.210 nan 0.000 0.405 200 F N 1.020 120.886 119.950 -0.140 0.000 2.216 200 F HA -0.217 4.310 4.527 0.000 0.000 0.300 200 F C 2.654 178.337 175.800 -0.196 0.000 1.085 200 F CA 1.414 59.308 58.000 -0.176 0.000 1.326 200 F CB -0.584 38.176 39.000 -0.401 0.000 1.027 200 F HN 0.137 nan 8.300 nan 0.000 0.497 201 Q N -0.696 119.053 119.800 -0.084 0.000 2.096 201 Q HA -0.190 4.150 4.340 0.000 0.000 0.197 201 Q C 2.094 178.036 176.000 -0.096 0.000 0.964 201 Q CA 1.310 57.022 55.803 -0.152 0.000 0.838 201 Q CB -0.212 28.351 28.738 -0.292 0.000 0.906 201 Q HN 0.284 nan 8.270 nan 0.000 0.444 202 E N 1.436 121.589 120.200 -0.078 0.000 2.077 202 E HA -0.168 4.182 4.350 0.000 0.000 0.193 202 E C 1.387 177.982 176.600 -0.008 0.000 0.989 202 E CA 1.372 57.755 56.400 -0.028 0.000 0.800 202 E CB 0.099 29.798 29.700 -0.001 0.000 0.746 202 E HN 0.126 nan 8.360 nan 0.000 0.452 203 R N -0.130 120.349 120.500 -0.035 0.000 2.317 203 R HA 0.053 4.393 4.340 0.000 0.000 0.208 203 R C 0.104 176.366 176.300 -0.063 0.000 0.914 203 R CA 0.648 56.731 56.100 -0.028 0.000 1.060 203 R CB 0.157 30.429 30.300 -0.046 0.000 1.015 203 R HN 0.121 nan 8.270 nan 0.000 0.498 204 D N 0.049 120.407 120.400 -0.071 0.000 2.911 204 D HA -0.190 4.451 4.640 0.000 0.000 0.227 204 D C 0.505 176.756 176.300 -0.081 0.000 1.164 204 D CA 0.497 54.456 54.000 -0.069 0.000 0.782 204 D CB -1.044 39.719 40.800 -0.061 0.000 1.094 204 D HN 0.253 nan 8.370 nan 0.000 0.425 205 L N -0.399 120.758 121.223 -0.110 0.000 2.141 205 L HA -0.108 4.232 4.340 0.000 0.000 0.209 205 L C 2.596 179.535 176.870 0.114 0.000 1.094 205 L CA 0.677 55.478 54.840 -0.065 0.000 0.763 205 L CB -0.293 41.490 42.059 -0.461 0.000 0.908 205 L HN 0.265 nan 8.230 nan 0.000 0.437 206 L N -0.096 121.191 121.223 0.106 0.000 2.083 206 L HA -0.238 4.102 4.340 0.000 0.000 0.209 206 L C 2.709 179.629 176.870 0.083 0.000 1.083 206 L CA 1.442 56.359 54.840 0.129 0.000 0.752 206 L CB -0.485 41.606 42.059 0.054 0.000 0.899 206 L HN 0.293 nan 8.230 nan 0.000 0.433 207 K N -0.264 120.146 120.400 0.016 0.000 2.044 207 K HA -0.118 4.202 4.320 0.000 0.000 0.204 207 K C 2.061 178.621 176.600 -0.065 0.000 1.049 207 K CA 1.601 57.879 56.287 -0.015 0.000 0.945 207 K CB 0.005 32.483 32.500 -0.036 0.000 0.724 207 K HN 0.125 nan 8.250 nan 0.000 0.440 208 T N 0.587 115.049 114.554 -0.153 0.000 2.699 208 T HA -0.144 4.206 4.350 0.000 0.000 0.268 208 T C 0.960 175.365 174.700 -0.490 0.000 1.036 208 T CA 1.474 63.346 62.100 -0.380 0.000 1.147 208 T CB -0.196 68.318 68.868 -0.591 0.000 0.862 208 T HN 0.165 nan 8.240 nan 0.000 0.446 209 F N 0.983 120.957 119.950 0.040 0.000 2.639 209 F HA 0.406 4.933 4.527 0.000 0.000 0.300 209 F C 0.634 176.483 175.800 0.081 0.000 1.109 209 F CA -0.771 57.273 58.000 0.072 0.000 1.335 209 F CB -0.422 38.650 39.000 0.119 0.000 1.014 209 F HN -0.080 nan 8.300 nan 0.000 0.537 210 R N 1.014 121.605 120.500 0.153 0.000 3.127 210 R HA -0.190 4.150 4.340 0.000 0.000 0.247 210 R C -0.946 175.439 176.300 0.143 0.000 0.896 210 R CA 0.373 56.544 56.100 0.118 0.000 0.624 210 R CB -2.464 27.892 30.300 0.093 0.000 1.154 210 R HN 0.327 nan 8.270 nan 0.000 0.474 211 I N 0.770 121.435 120.570 0.157 0.000 2.389 211 I HA 0.167 4.337 4.170 0.000 0.000 0.288 211 I C 0.952 177.143 176.117 0.124 0.000 0.999 211 I CA -0.761 60.631 61.300 0.154 0.000 1.129 211 I CB 1.954 40.086 38.000 0.220 0.000 1.288 211 I HN 0.307 nan 8.210 nan 0.000 0.444 212 S N 3.564 119.323 115.700 0.098 0.000 2.592 212 S HA 0.195 4.666 4.470 0.000 0.000 0.271 212 S C 1.043 175.716 174.600 0.122 0.000 1.326 212 S CA -0.493 57.758 58.200 0.084 0.000 1.024 212 S CB 1.620 64.847 63.200 0.044 0.000 0.921 212 S HN 0.611 nan 8.310 nan 0.000 0.527 213 S N 1.247 117.021 115.700 0.124 0.000 2.370 213 S HA -0.154 4.316 4.470 0.000 0.000 0.226 213 S C 1.593 176.250 174.600 0.095 0.000 1.033 213 S CA 1.379 59.674 58.200 0.158 0.000 1.011 213 S CB -0.697 62.605 63.200 0.170 0.000 0.852 213 S HN 0.900 nan 8.310 nan 0.000 0.457 214 D N 0.867 121.295 120.400 0.047 0.000 2.106 214 D HA -0.131 4.509 4.640 0.000 0.000 0.191 214 D C 1.823 178.136 176.300 0.022 0.000 0.997 214 D CA 1.653 55.657 54.000 0.007 0.000 0.834 214 D CB -0.211 40.571 40.800 -0.030 0.000 0.956 214 D HN 0.335 nan 8.370 nan 0.000 0.448 215 T N 0.131 114.711 114.554 0.043 0.000 2.708 215 T HA -0.155 4.195 4.350 0.000 0.000 0.266 215 T C 1.716 176.463 174.700 0.078 0.000 1.037 215 T CA 0.920 63.055 62.100 0.058 0.000 1.146 215 T CB -0.592 68.306 68.868 0.049 0.000 0.865 215 T HN 0.172 nan 8.240 nan 0.000 0.435 216 F N 1.813 121.740 119.950 -0.038 0.000 2.095 216 F HA -0.098 4.430 4.527 0.000 0.000 0.298 216 F C 1.981 177.735 175.800 -0.077 0.000 1.104 216 F CA 1.033 58.994 58.000 -0.065 0.000 1.232 216 F CB -0.310 38.650 39.000 -0.067 0.000 0.987 216 F HN 0.011 nan 8.300 nan 0.000 0.475 217 I N -0.070 120.471 120.570 -0.048 0.000 2.226 217 I HA -0.252 3.918 4.170 0.000 0.000 0.245 217 I C 2.331 178.349 176.117 -0.165 0.000 1.100 217 I CA 1.642 62.832 61.300 -0.183 0.000 1.374 217 I CB -1.940 35.949 38.000 -0.185 0.000 1.057 217 I HN 0.168 nan 8.210 nan 0.000 0.413 218 T N 0.354 114.861 114.554 -0.078 0.000 2.746 218 T HA -0.234 4.116 4.350 0.000 0.000 0.267 218 T C 1.871 176.526 174.700 -0.075 0.000 1.039 218 T CA 1.491 63.566 62.100 -0.042 0.000 1.142 218 T CB -0.509 68.384 68.868 0.043 0.000 0.866 218 T HN 0.318 nan 8.240 nan 0.000 0.444 219 Y N 1.466 121.653 120.300 -0.189 0.000 2.145 219 Y HA -0.121 4.429 4.550 0.000 0.000 0.286 219 Y C 2.259 178.003 175.900 -0.260 0.000 1.145 219 Y CA 1.206 59.176 58.100 -0.216 0.000 1.148 219 Y CB -0.343 37.951 38.460 -0.277 0.000 0.981 219 Y HN 0.009 nan 8.280 nan 0.000 0.507 220 M N -0.451 118.866 119.600 -0.472 0.000 2.086 220 M HA -0.241 4.239 4.480 0.000 0.000 0.261 220 M C 2.053 178.145 176.300 -0.347 0.000 1.067 220 M CA 1.552 56.550 55.300 -0.503 0.000 1.116 220 M CB -1.080 31.196 32.600 -0.539 0.000 1.348 220 M HN 0.378 nan 8.290 nan 0.000 0.407 221 M N -0.737 118.713 119.600 -0.251 0.000 2.213 221 M HA -0.118 4.362 4.480 0.000 0.000 0.263 221 M C 1.993 178.212 176.300 -0.134 0.000 1.062 221 M CA 1.412 56.618 55.300 -0.155 0.000 1.105 221 M CB -1.639 30.895 32.600 -0.110 0.000 1.385 221 M HN 0.270 nan 8.290 nan 0.000 0.417 222 T N 1.129 115.567 114.554 -0.193 0.000 2.812 222 T HA -0.066 4.284 4.350 0.000 0.000 0.264 222 T C 1.838 176.460 174.700 -0.130 0.000 1.042 222 T CA 0.840 62.861 62.100 -0.131 0.000 1.140 222 T CB -0.233 68.531 68.868 -0.174 0.000 0.870 222 T HN 0.242 nan 8.240 nan 0.000 0.445 223 L N 1.538 122.525 121.223 -0.393 0.000 1.994 223 L HA -0.014 4.326 4.340 0.000 0.000 0.208 223 L C 2.473 179.344 176.870 0.003 0.000 1.071 223 L CA 2.012 56.654 54.840 -0.329 0.000 0.745 223 L CB -0.613 41.110 42.059 -0.560 0.000 0.892 223 L HN 0.243 nan 8.230 nan 0.000 0.431 224 E N -0.878 119.305 120.200 -0.028 0.000 2.118 224 E HA -0.292 4.058 4.350 0.000 0.000 0.195 224 E C 1.795 178.474 176.600 0.131 0.000 0.992 224 E CA 1.574 58.013 56.400 0.066 0.000 0.804 224 E CB -0.211 29.455 29.700 -0.057 0.000 0.741 224 E HN 0.558 nan 8.360 nan 0.000 0.458 225 D N -0.918 119.526 120.400 0.075 0.000 2.310 225 D HA -0.115 4.525 4.640 0.000 0.000 0.212 225 D C 0.778 177.090 176.300 0.019 0.000 0.965 225 D CA 0.787 54.813 54.000 0.044 0.000 0.879 225 D CB 0.062 40.869 40.800 0.010 0.000 0.921 225 D HN 0.353 nan 8.370 nan 0.000 0.510 226 H N -1.825 117.261 119.070 0.026 0.000 2.526 226 H HA 0.124 4.680 4.556 0.000 0.000 0.274 226 H C -0.511 174.822 175.328 0.008 0.000 0.999 226 H CA 0.006 56.059 56.048 0.009 0.000 1.157 226 H CB 0.024 29.735 29.762 -0.085 0.000 1.407 226 H HN 0.063 nan 8.280 nan 0.000 0.568 227 Y N 0.826 121.195 120.300 0.116 0.000 2.326 227 Y HA 0.141 4.691 4.550 0.000 0.000 0.337 227 Y C 0.393 176.403 175.900 0.183 0.000 1.023 227 Y CA -0.565 57.587 58.100 0.085 0.000 1.143 227 Y CB 0.442 38.903 38.460 0.002 0.000 1.183 227 Y HN 0.252 nan 8.280 nan 0.000 0.485 228 H N 1.764 120.919 119.070 0.140 0.000 2.955 228 H HA 0.026 4.582 4.556 0.000 0.000 0.290 228 H C 0.976 176.357 175.328 0.087 0.000 1.047 228 H CA 0.130 56.231 56.048 0.088 0.000 1.484 228 H CB 0.947 30.761 29.762 0.086 0.000 1.501 228 H HN 0.816 nan 8.280 nan 0.000 0.521 229 S N 1.920 117.715 115.700 0.159 0.000 2.447 229 S HA -0.180 4.290 4.470 0.000 0.000 0.233 229 S C 1.320 175.970 174.600 0.084 0.000 1.006 229 S CA 1.016 59.272 58.200 0.092 0.000 0.957 229 S CB 0.031 63.258 63.200 0.045 0.000 0.773 229 S HN 0.770 nan 8.310 nan 0.000 0.507 230 D N 1.068 121.526 120.400 0.097 0.000 2.340 230 D HA 0.079 4.719 4.640 0.000 0.000 0.220 230 D C 0.156 176.520 176.300 0.108 0.000 1.039 230 D CA -0.128 53.920 54.000 0.080 0.000 0.866 230 D CB -0.324 40.507 40.800 0.052 0.000 0.913 230 D HN 0.309 nan 8.370 nan 0.000 0.523 231 V N 1.317 121.319 119.914 0.147 0.000 2.406 231 V HA 0.403 4.524 4.120 0.000 0.000 0.272 231 V C 1.556 177.707 176.094 0.094 0.000 1.043 231 V CA -0.196 62.187 62.300 0.138 0.000 0.915 231 V CB 1.005 32.931 31.823 0.172 0.000 0.988 231 V HN 0.212 nan 8.190 nan 0.000 0.466 232 A N 4.453 127.319 122.820 0.077 0.000 1.908 232 A HA -0.210 4.110 4.320 0.000 0.000 0.218 232 A C 1.801 179.430 177.584 0.075 0.000 1.181 232 A CA 2.218 54.291 52.037 0.061 0.000 0.627 232 A CB -0.371 18.654 19.000 0.041 0.000 0.818 232 A HN 0.936 nan 8.150 nan 0.000 0.445 233 Y N -1.216 119.008 120.300 -0.126 0.000 2.447 233 Y HA 0.200 4.751 4.550 0.000 0.000 0.286 233 Y C 0.986 176.696 175.900 -0.317 0.000 1.153 233 Y CA 0.556 58.507 58.100 -0.249 0.000 1.241 233 Y CB 0.143 38.303 38.460 -0.500 0.000 1.284 233 Y HN 0.372 nan 8.280 nan 0.000 0.520 234 H N 2.060 121.093 119.070 -0.063 0.000 3.319 234 H HA 0.153 4.710 4.556 0.000 0.000 0.213 234 H C -0.730 174.615 175.328 0.029 0.000 1.782 234 H CA -0.052 55.904 56.048 -0.154 0.000 1.339 234 H CB -1.122 28.369 29.762 -0.452 0.000 1.651 234 H HN 0.400 nan 8.280 nan 0.000 0.622 235 N N -1.725 117.018 118.700 0.072 0.000 2.741 235 N HA 0.096 4.836 4.740 0.000 0.000 0.310 235 N C 1.197 176.633 175.510 -0.123 0.000 1.295 235 N CA -0.346 52.778 53.050 0.124 0.000 0.893 235 N CB 0.495 39.017 38.487 0.058 0.000 1.247 235 N HN 0.055 nan 8.380 nan 0.000 0.596 236 S N -0.776 114.781 115.700 -0.238 0.000 2.402 236 S HA -0.203 4.267 4.470 0.000 0.000 0.233 236 S C 1.574 175.933 174.600 -0.401 0.000 1.030 236 S CA 0.843 58.704 58.200 -0.565 0.000 1.003 236 S CB -0.604 62.411 63.200 -0.309 0.000 0.813 236 S HN 0.491 nan 8.310 nan 0.000 0.477 237 L N 1.668 122.750 121.223 -0.234 0.000 2.083 237 L HA -0.048 4.292 4.340 0.000 0.000 0.209 237 L C 2.491 179.281 176.870 -0.132 0.000 1.083 237 L CA 2.322 57.049 54.840 -0.188 0.000 0.752 237 L CB -1.023 40.924 42.059 -0.187 0.000 0.899 237 L HN 0.571 nan 8.230 nan 0.000 0.433 238 H N -0.652 118.239 119.070 -0.299 0.000 2.357 238 H HA -0.039 4.518 4.556 0.000 0.000 0.301 238 H C 2.034 177.158 175.328 -0.340 0.000 1.082 238 H CA 1.643 57.403 56.048 -0.478 0.000 1.342 238 H CB -0.178 29.178 29.762 -0.677 0.000 1.389 238 H HN 0.358 nan 8.280 nan 0.000 0.511 239 A N 1.071 123.582 122.820 -0.516 0.000 1.883 239 A HA -0.090 4.230 4.320 0.000 0.000 0.217 239 A C 2.661 180.031 177.584 -0.356 0.000 1.186 239 A CA 1.991 53.730 52.037 -0.497 0.000 0.624 239 A CB -1.452 17.047 19.000 -0.837 0.000 0.822 239 A HN 0.641 nan 8.150 nan 0.000 0.444 240 A N -0.204 122.422 122.820 -0.323 0.000 1.933 240 A HA -0.188 4.132 4.320 0.000 0.000 0.218 240 A C 1.843 179.316 177.584 -0.185 0.000 1.175 240 A CA 2.201 54.115 52.037 -0.206 0.000 0.628 240 A CB -0.673 18.221 19.000 -0.177 0.000 0.814 240 A HN 0.568 nan 8.150 nan 0.000 0.444 241 D N -0.402 119.856 120.400 -0.238 0.000 2.097 241 D HA -0.122 4.518 4.640 0.000 0.000 0.195 241 D C 1.785 177.912 176.300 -0.289 0.000 0.989 241 D CA 1.694 55.549 54.000 -0.242 0.000 0.827 241 D CB -0.135 40.481 40.800 -0.306 0.000 0.966 241 D HN 0.144 nan 8.370 nan 0.000 0.456 242 V N 0.743 120.431 119.914 -0.378 0.000 2.427 242 V HA -0.161 3.959 4.120 0.000 0.000 0.248 242 V C 2.558 178.536 176.094 -0.194 0.000 1.051 242 V CA 1.619 63.718 62.300 -0.335 0.000 1.048 242 V CB -0.938 30.594 31.823 -0.485 0.000 0.666 242 V HN 0.334 nan 8.190 nan 0.000 0.456 243 A N -0.609 122.124 122.820 -0.146 0.000 1.858 243 A HA -0.269 4.051 4.320 0.000 0.000 0.216 243 A C 2.276 179.880 177.584 0.033 0.000 1.190 243 A CA 1.918 53.934 52.037 -0.034 0.000 0.617 243 A CB -0.583 18.408 19.000 -0.014 0.000 0.827 243 A HN 0.473 nan 8.150 nan 0.000 0.443 244 Q N 0.163 119.965 119.800 0.004 0.000 2.119 244 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 244 Q C 2.192 178.245 176.000 0.088 0.000 0.972 244 Q CA 1.887 57.735 55.803 0.076 0.000 0.847 244 Q CB -0.242 28.507 28.738 0.018 0.000 0.903 244 Q HN 0.592 nan 8.270 nan 0.000 0.433 245 S N -0.157 115.522 115.700 -0.036 0.000 2.383 245 S HA -0.074 4.396 4.470 0.000 0.000 0.227 245 S C 1.933 176.637 174.600 0.172 0.000 1.026 245 S CA 1.462 59.645 58.200 -0.027 0.000 0.981 245 S CB -0.235 62.831 63.200 -0.223 0.000 0.818 245 S HN 0.446 nan 8.310 nan 0.000 0.472 246 T N 0.758 115.363 114.554 0.085 0.000 2.821 246 T HA -0.132 4.218 4.350 0.000 0.000 0.267 246 T C 1.723 176.513 174.700 0.150 0.000 1.046 246 T CA 1.645 63.792 62.100 0.079 0.000 1.139 246 T CB -0.432 68.446 68.868 0.017 0.000 0.871 246 T HN 0.570 nan 8.240 nan 0.000 0.454 247 H N 1.100 120.222 119.070 0.087 0.000 2.387 247 H HA -0.031 4.525 4.556 0.000 0.000 0.299 247 H C 1.904 177.315 175.328 0.139 0.000 1.099 247 H CA 1.428 57.537 56.048 0.103 0.000 1.315 247 H CB -0.594 29.227 29.762 0.098 0.000 1.380 247 H HN 0.169 nan 8.280 nan 0.000 0.513 248 V N 0.463 120.380 119.914 0.005 0.000 2.407 248 V HA -0.167 3.953 4.120 0.000 0.000 0.245 248 V C 2.739 178.896 176.094 0.105 0.000 1.041 248 V CA 1.525 63.834 62.300 0.016 0.000 1.040 248 V CB -0.568 31.438 31.823 0.305 0.000 0.671 248 V HN 0.379 nan 8.190 nan 0.000 0.455 249 L N -0.533 120.808 121.223 0.197 0.000 2.191 249 L HA -0.167 4.173 4.340 0.000 0.000 0.212 249 L C 2.322 179.319 176.870 0.212 0.000 1.103 249 L CA 1.313 56.269 54.840 0.193 0.000 0.769 249 L CB -0.497 41.635 42.059 0.121 0.000 0.908 249 L HN 0.316 nan 8.230 nan 0.000 0.438 250 L N -1.169 120.145 121.223 0.151 0.000 2.275 250 L HA -0.122 4.219 4.340 0.000 0.000 0.215 250 L C 1.983 178.958 176.870 0.176 0.000 1.119 250 L CA 0.689 55.638 54.840 0.182 0.000 0.790 250 L CB -0.198 41.938 42.059 0.129 0.000 0.919 250 L HN 0.126 nan 8.230 nan 0.000 0.443 251 S N -1.579 114.176 115.700 0.091 0.000 2.597 251 S HA 0.000 4.471 4.470 0.000 0.000 0.224 251 S C 0.823 175.465 174.600 0.071 0.000 0.955 251 S CA -0.063 58.173 58.200 0.061 0.000 0.933 251 S CB -0.121 63.070 63.200 -0.016 0.000 0.788 251 S HN 0.306 nan 8.310 nan 0.000 0.488 252 T N 3.576 118.199 114.554 0.115 0.000 2.829 252 T HA 0.101 4.452 4.350 0.000 0.000 0.293 252 T C -1.672 173.060 174.700 0.054 0.000 0.970 252 T CA -1.416 60.742 62.100 0.097 0.000 1.168 252 T CB 0.582 69.554 68.868 0.173 0.000 0.911 252 T HN 0.018 nan 8.240 nan 0.000 0.535 253 P HA -0.183 nan 4.420 nan 0.000 0.218 253 P C 1.225 178.511 177.300 -0.023 0.000 1.152 253 P CA 1.525 64.625 63.100 -0.000 0.000 0.857 253 P CB 0.024 31.719 31.700 -0.008 0.000 0.787 254 A N -1.475 121.321 122.820 -0.040 0.000 2.067 254 A HA -0.077 4.244 4.320 0.000 0.000 0.219 254 A C 1.827 179.353 177.584 -0.097 0.000 1.158 254 A CA 1.122 53.111 52.037 -0.080 0.000 0.661 254 A CB -1.180 17.748 19.000 -0.120 0.000 0.801 254 A HN 0.190 nan 8.150 nan 0.000 0.452 255 L N 0.072 121.259 121.223 -0.060 0.000 2.818 255 L HA 0.130 4.470 4.340 0.000 0.000 0.243 255 L C 0.228 177.051 176.870 -0.078 0.000 1.185 255 L CA -0.392 54.393 54.840 -0.092 0.000 0.988 255 L CB 0.050 42.136 42.059 0.045 0.000 1.292 255 L HN 0.319 nan 8.230 nan 0.000 0.519 256 D N 1.438 121.810 120.400 -0.046 0.000 2.455 256 D HA 0.059 4.699 4.640 0.000 0.000 0.241 256 D C 1.026 177.293 176.300 -0.056 0.000 1.138 256 D CA 0.962 54.948 54.000 -0.024 0.000 0.877 256 D CB 1.224 42.015 40.800 -0.016 0.000 1.187 256 D HN 0.240 nan 8.370 nan 0.000 0.451 257 A N 2.660 125.465 122.820 -0.026 0.000 2.816 257 A HA -0.216 4.104 4.320 0.000 0.000 0.270 257 A C 1.380 178.912 177.584 -0.087 0.000 1.413 257 A CA 1.244 53.261 52.037 -0.032 0.000 0.866 257 A CB -1.744 17.238 19.000 -0.030 0.000 1.032 257 A HN 0.441 nan 8.150 nan 0.000 0.642 258 V N -2.022 117.778 119.914 -0.190 0.000 2.685 258 V HA 0.175 4.295 4.120 0.000 0.000 0.244 258 V C 1.072 176.936 176.094 -0.384 0.000 1.054 258 V CA 1.454 63.526 62.300 -0.380 0.000 1.076 258 V CB -0.326 31.087 31.823 -0.684 0.000 0.725 258 V HN 0.510 nan 8.190 nan 0.000 0.467 259 F N 1.161 121.139 119.950 0.047 0.000 2.397 259 F HA 0.502 5.029 4.527 0.000 0.000 0.331 259 F C 1.000 176.840 175.800 0.068 0.000 1.090 259 F CA -1.058 56.982 58.000 0.066 0.000 1.065 259 F CB 0.760 39.807 39.000 0.078 0.000 1.184 259 F HN -0.028 nan 8.300 nan 0.000 0.499 260 T N -2.166 112.564 114.554 0.294 0.000 2.816 260 T HA 0.137 4.487 4.350 0.000 0.000 0.282 260 T C 0.833 175.657 174.700 0.207 0.000 0.993 260 T CA -0.719 61.498 62.100 0.195 0.000 0.994 260 T CB 0.833 69.799 68.868 0.164 0.000 1.025 260 T HN 0.522 nan 8.240 nan 0.000 0.529 261 D N -0.006 120.508 120.400 0.191 0.000 2.144 261 D HA -0.083 4.557 4.640 0.000 0.000 0.199 261 D C 1.886 178.427 176.300 0.402 0.000 0.984 261 D CA 0.787 54.944 54.000 0.263 0.000 0.834 261 D CB -0.136 40.769 40.800 0.174 0.000 0.955 261 D HN 0.407 nan 8.370 nan 0.000 0.465 262 L N 1.433 122.858 121.223 0.337 0.000 2.093 262 L HA -0.125 4.215 4.340 0.000 0.000 0.208 262 L C 1.941 178.835 176.870 0.040 0.000 1.085 262 L CA 1.646 56.565 54.840 0.131 0.000 0.755 262 L CB -0.324 41.785 42.059 0.083 0.000 0.904 262 L HN -0.068 nan 8.230 nan 0.000 0.435 263 E N -0.508 119.755 120.200 0.105 0.000 2.106 263 E HA -0.202 4.148 4.350 0.000 0.000 0.192 263 E C 2.261 178.865 176.600 0.006 0.000 0.984 263 E CA 1.487 57.930 56.400 0.070 0.000 0.806 263 E CB -0.180 29.612 29.700 0.153 0.000 0.750 263 E HN 0.549 nan 8.360 nan 0.000 0.458 264 I N 0.763 121.369 120.570 0.059 0.000 2.252 264 I HA -0.239 3.931 4.170 0.000 0.000 0.245 264 I C 2.441 178.578 176.117 0.034 0.000 1.102 264 I CA 0.526 61.850 61.300 0.041 0.000 1.385 264 I CB -0.115 37.946 38.000 0.101 0.000 1.064 264 I HN 0.130 nan 8.210 nan 0.000 0.414 265 L N 1.186 122.420 121.223 0.019 0.000 2.046 265 L HA -0.162 4.179 4.340 0.000 0.000 0.208 265 L C 2.552 179.473 176.870 0.086 0.000 1.077 265 L CA 2.117 56.941 54.840 -0.027 0.000 0.747 265 L CB -0.703 41.173 42.059 -0.306 0.000 0.896 265 L HN 0.185 nan 8.230 nan 0.000 0.432 266 A N -0.363 122.473 122.820 0.027 0.000 1.858 266 A HA -0.121 4.199 4.320 0.000 0.000 0.216 266 A C 2.478 180.156 177.584 0.157 0.000 1.190 266 A CA 2.016 54.110 52.037 0.095 0.000 0.617 266 A CB -1.326 17.697 19.000 0.038 0.000 0.827 266 A HN 0.589 nan 8.150 nan 0.000 0.443 267 A N 0.017 122.877 122.820 0.066 0.000 1.865 267 A HA -0.152 4.168 4.320 0.000 0.000 0.217 267 A C 2.143 179.782 177.584 0.092 0.000 1.191 267 A CA 1.749 53.805 52.037 0.032 0.000 0.623 267 A CB -0.733 18.229 19.000 -0.064 0.000 0.826 267 A HN 0.516 nan 8.150 nan 0.000 0.444 268 I N -2.010 118.649 120.570 0.150 0.000 2.286 268 I HA -0.209 3.961 4.170 0.000 0.000 0.248 268 I C 2.353 178.648 176.117 0.298 0.000 1.115 268 I CA 1.482 62.912 61.300 0.218 0.000 1.392 268 I CB -0.324 37.843 38.000 0.277 0.000 1.065 268 I HN 0.449 nan 8.210 nan 0.000 0.418 269 F N 1.854 121.941 119.950 0.227 0.000 2.146 269 F HA -0.147 4.380 4.527 0.000 0.000 0.298 269 F C 2.454 178.330 175.800 0.127 0.000 1.096 269 F CA 1.190 59.331 58.000 0.234 0.000 1.275 269 F CB -0.343 38.835 39.000 0.296 0.000 1.008 269 F HN -0.014 nan 8.300 nan 0.000 0.480 270 A N 0.686 123.561 122.820 0.092 0.000 1.877 270 A HA -0.098 4.222 4.320 0.000 0.000 0.216 270 A C 2.465 180.013 177.584 -0.060 0.000 1.186 270 A CA 2.000 54.019 52.037 -0.031 0.000 0.620 270 A CB -1.649 17.389 19.000 0.062 0.000 0.822 270 A HN 0.510 nan 8.150 nan 0.000 0.443 271 A N -0.176 122.625 122.820 -0.031 0.000 1.908 271 A HA 0.083 4.403 4.320 0.000 0.000 0.218 271 A C 2.491 180.087 177.584 0.019 0.000 1.181 271 A CA 2.357 54.354 52.037 -0.068 0.000 0.627 271 A CB -1.035 17.919 19.000 -0.077 0.000 0.818 271 A HN 1.158 nan 8.150 nan 0.000 0.445 272 A N 0.039 122.837 122.820 -0.036 0.000 2.015 272 A HA 0.033 4.353 4.320 0.000 0.000 0.219 272 A C 1.976 179.528 177.584 -0.053 0.000 1.163 272 A CA 1.437 53.436 52.037 -0.062 0.000 0.646 272 A CB -0.638 18.329 19.000 -0.055 0.000 0.806 272 A HN 1.075 nan 8.150 nan 0.000 0.448 273 I N -3.760 116.697 120.570 -0.187 0.000 4.018 273 I HA 0.102 4.272 4.170 0.000 0.000 0.337 273 I C 1.875 177.908 176.117 -0.140 0.000 1.327 273 I CA 0.566 61.745 61.300 -0.203 0.000 1.100 273 I CB -0.478 37.226 38.000 -0.494 0.000 1.025 273 I HN 0.438 nan 8.210 nan 0.000 0.396 274 H N 1.070 120.055 119.070 -0.142 0.000 2.492 274 H HA -0.164 4.392 4.556 0.000 0.000 0.296 274 H C 0.095 175.234 175.328 -0.314 0.000 1.095 274 H CA 1.781 57.754 56.048 -0.125 0.000 1.281 274 H CB -0.181 29.543 29.762 -0.063 0.000 1.374 274 H HN 0.427 nan 8.280 nan 0.000 0.545 275 D N 0.899 120.752 120.400 -0.912 0.000 2.582 275 D HA 0.112 4.752 4.640 0.000 0.000 0.246 275 D C -0.082 175.667 176.300 -0.919 0.000 1.334 275 D CA -0.280 53.011 54.000 -1.182 0.000 0.805 275 D CB 0.848 41.358 40.800 -0.482 0.000 1.087 275 D HN 0.131 nan 8.370 nan 0.000 0.499 276 V N 1.507 120.877 119.914 -0.907 0.000 2.694 276 V HA -0.032 4.088 4.120 0.000 0.000 0.306 276 V C 0.668 176.485 176.094 -0.462 0.000 1.054 276 V CA 0.853 62.420 62.300 -1.221 0.000 1.161 276 V CB 0.709 32.076 31.823 -0.760 0.000 0.916 276 V HN 0.381 nan 8.190 nan 0.000 0.490 277 D N 2.973 123.089 120.400 -0.472 0.000 2.870 277 D HA -0.221 4.419 4.640 0.000 0.000 0.228 277 D C 0.067 176.263 176.300 -0.174 0.000 1.147 277 D CA 1.258 55.154 54.000 -0.173 0.000 0.757 277 D CB -1.471 39.380 40.800 0.086 0.000 1.091 277 D HN 0.900 nan 8.370 nan 0.000 0.429 278 H N 0.021 118.911 119.070 -0.300 0.000 2.848 278 H HA 0.155 4.711 4.556 0.000 0.000 0.317 278 H C -1.429 173.706 175.328 -0.322 0.000 1.046 278 H CA -0.617 55.361 56.048 -0.117 0.000 1.470 278 H CB 1.317 31.041 29.762 -0.064 0.000 1.483 278 H HN 0.130 nan 8.280 nan 0.000 0.548 279 P HA 0.032 nan 4.420 nan 0.000 0.229 279 P C 0.639 178.064 177.300 0.209 0.000 1.160 279 P CA 1.425 64.586 63.100 0.102 0.000 0.777 279 P CB 0.610 32.330 31.700 0.033 0.000 0.814 280 G N -0.518 108.537 108.800 0.426 0.000 2.144 280 G HA2 -0.138 3.823 3.960 0.000 0.000 0.218 280 G HA3 -0.138 3.823 3.960 0.000 0.000 0.218 280 G C 0.013 174.993 174.900 0.133 0.000 0.988 280 G CA 0.001 45.256 45.100 0.259 0.000 0.659 280 G HN 0.580 nan 8.290 nan 0.000 0.522 281 V N -1.788 118.175 119.914 0.082 0.000 3.040 281 V HA 0.962 5.082 4.120 0.000 0.000 0.312 281 V C 0.617 176.714 176.094 0.005 0.000 1.115 281 V CA -0.045 62.173 62.300 -0.137 0.000 0.998 281 V CB 1.485 32.944 31.823 -0.608 0.000 1.042 281 V HN 1.446 nan 8.190 nan 0.000 0.433 282 S N 1.450 117.155 115.700 0.008 0.000 2.634 282 S HA 0.272 4.742 4.470 0.000 0.000 0.261 282 S C 0.755 175.392 174.600 0.062 0.000 1.271 282 S CA -0.007 58.221 58.200 0.046 0.000 0.985 282 S CB 0.464 63.680 63.200 0.026 0.000 0.968 282 S HN 0.821 nan 8.310 nan 0.000 0.568 283 N N 0.613 119.333 118.700 0.034 0.000 2.084 283 N HA -0.122 4.619 4.740 0.000 0.000 0.190 283 N C 1.749 177.293 175.510 0.056 0.000 1.030 283 N CA 1.388 54.452 53.050 0.024 0.000 0.849 283 N CB -0.809 37.685 38.487 0.013 0.000 1.012 283 N HN 0.729 nan 8.380 nan 0.000 0.423 284 Q N 0.250 120.087 119.800 0.062 0.000 2.135 284 Q HA -0.062 4.278 4.340 0.000 0.000 0.204 284 Q C 1.785 177.832 176.000 0.079 0.000 0.981 284 Q CA 1.131 56.968 55.803 0.055 0.000 0.856 284 Q CB -0.572 28.193 28.738 0.045 0.000 0.902 284 Q HN 0.396 nan 8.270 nan 0.000 0.425 285 F N -0.415 119.520 119.950 -0.025 0.000 2.186 285 F HA -0.102 4.425 4.527 0.000 0.000 0.299 285 F C 1.486 177.273 175.800 -0.021 0.000 1.090 285 F CA 1.134 59.122 58.000 -0.020 0.000 1.307 285 F CB -0.044 38.947 39.000 -0.015 0.000 1.019 285 F HN 0.085 nan 8.300 nan 0.000 0.489 286 L N -0.265 121.080 121.223 0.203 0.000 2.093 286 L HA -0.199 4.142 4.340 0.000 0.000 0.208 286 L C 2.392 179.252 176.870 -0.017 0.000 1.085 286 L CA 1.177 56.071 54.840 0.090 0.000 0.755 286 L CB -0.630 41.468 42.059 0.064 0.000 0.904 286 L HN 0.171 nan 8.230 nan 0.000 0.435 287 I N -0.086 120.476 120.570 -0.014 0.000 2.202 287 I HA -0.253 3.917 4.170 0.000 0.000 0.242 287 I C 2.165 178.239 176.117 -0.071 0.000 1.091 287 I CA 1.043 62.325 61.300 -0.030 0.000 1.368 287 I CB -0.409 37.585 38.000 -0.010 0.000 1.058 287 I HN 0.317 nan 8.210 nan 0.000 0.410 288 N N 0.531 119.166 118.700 -0.109 0.000 2.223 288 N HA -0.135 4.605 4.740 0.000 0.000 0.185 288 N C 1.794 177.186 175.510 -0.198 0.000 1.016 288 N CA 1.998 54.960 53.050 -0.147 0.000 0.863 288 N CB -0.625 37.760 38.487 -0.170 0.000 0.983 288 N HN 0.457 nan 8.380 nan 0.000 0.429 289 T N -2.234 112.152 114.554 -0.280 0.000 3.148 289 T HA 0.049 4.399 4.350 0.000 0.000 0.253 289 T C 0.564 175.183 174.700 -0.135 0.000 1.134 289 T CA 0.009 61.954 62.100 -0.257 0.000 1.051 289 T CB -0.367 68.284 68.868 -0.362 0.000 0.959 289 T HN 0.144 nan 8.240 nan 0.000 0.525 290 N N 1.614 120.251 118.700 -0.104 0.000 2.738 290 N HA -0.196 4.544 4.740 0.000 0.000 0.249 290 N C -0.051 175.428 175.510 -0.052 0.000 1.047 290 N CA 0.660 53.670 53.050 -0.065 0.000 0.707 290 N CB -1.556 36.896 38.487 -0.058 0.000 0.937 290 N HN 0.846 nan 8.380 nan 0.000 0.545 291 S N -1.184 114.488 115.700 -0.046 0.000 2.593 291 S HA 0.121 4.591 4.470 0.000 0.000 0.269 291 S C 1.267 175.845 174.600 -0.038 0.000 1.334 291 S CA 0.112 58.293 58.200 -0.032 0.000 1.015 291 S CB 1.572 64.763 63.200 -0.015 0.000 0.912 291 S HN 0.423 nan 8.310 nan 0.000 0.541 292 E N 0.931 121.107 120.200 -0.041 0.000 2.130 292 E HA -0.170 4.180 4.350 0.000 0.000 0.196 292 E C 1.689 178.245 176.600 -0.074 0.000 0.998 292 E CA 1.320 57.688 56.400 -0.054 0.000 0.806 292 E CB -0.271 29.401 29.700 -0.048 0.000 0.738 292 E HN 0.780 nan 8.360 nan 0.000 0.459 293 L N 0.163 121.346 121.223 -0.067 0.000 2.017 293 L HA -0.183 4.157 4.340 0.000 0.000 0.208 293 L C 2.691 179.569 176.870 0.013 0.000 1.073 293 L CA 1.109 55.922 54.840 -0.046 0.000 0.745 293 L CB -0.544 41.468 42.059 -0.079 0.000 0.894 293 L HN 0.247 nan 8.230 nan 0.000 0.432 294 A N 0.261 123.084 122.820 0.004 0.000 1.883 294 A HA -0.187 4.133 4.320 0.000 0.000 0.217 294 A C 2.214 179.801 177.584 0.004 0.000 1.186 294 A CA 1.504 53.556 52.037 0.025 0.000 0.624 294 A CB -0.741 18.260 19.000 0.002 0.000 0.822 294 A HN 0.371 nan 8.150 nan 0.000 0.444 295 L N -1.482 119.720 121.223 -0.035 0.000 2.046 295 L HA -0.204 4.136 4.340 0.000 0.000 0.208 295 L C 2.819 179.634 176.870 -0.093 0.000 1.077 295 L CA 1.771 56.580 54.840 -0.051 0.000 0.747 295 L CB -0.549 41.477 42.059 -0.056 0.000 0.896 295 L HN 0.507 nan 8.230 nan 0.000 0.432 296 M N -0.773 118.721 119.600 -0.176 0.000 2.082 296 M HA -0.259 4.221 4.480 0.000 0.000 0.258 296 M C 1.238 177.272 176.300 -0.445 0.000 1.069 296 M CA 2.036 57.114 55.300 -0.370 0.000 1.102 296 M CB -0.003 32.257 32.600 -0.566 0.000 1.336 296 M HN 0.147 nan 8.290 nan 0.000 0.404 297 Y N 0.381 120.677 120.300 -0.006 0.000 2.625 297 Y HA 0.255 4.805 4.550 0.000 0.000 0.285 297 Y C 0.368 176.266 175.900 -0.004 0.000 1.168 297 Y CA -0.734 57.365 58.100 -0.001 0.000 1.250 297 Y CB -0.581 37.878 38.460 -0.002 0.000 1.130 297 Y HN 0.333 nan 8.280 nan 0.000 0.526 298 N N 1.271 120.017 118.700 0.076 0.000 2.716 298 N HA -0.256 4.484 4.740 0.000 0.000 0.250 298 N C -0.497 175.048 175.510 0.058 0.000 1.033 298 N CA 1.497 54.577 53.050 0.050 0.000 0.727 298 N CB -1.034 37.479 38.487 0.044 0.000 0.950 298 N HN 0.515 nan 8.380 nan 0.000 0.541 299 D N -2.238 118.201 120.400 0.066 0.000 3.059 299 D HA -0.224 4.416 4.640 0.000 0.000 0.213 299 D C 0.193 176.523 176.300 0.050 0.000 1.144 299 D CA 1.748 55.778 54.000 0.050 0.000 0.975 299 D CB -0.832 39.984 40.800 0.027 0.000 1.125 299 D HN 0.706 nan 8.370 nan 0.000 0.412 300 E N 0.307 120.548 120.200 0.068 0.000 2.167 300 E HA 0.453 4.803 4.350 0.000 0.000 0.284 300 E C -0.188 176.421 176.600 0.015 0.000 1.016 300 E CA -0.310 56.116 56.400 0.044 0.000 0.817 300 E CB 0.650 30.380 29.700 0.050 0.000 1.080 300 E HN 0.054 nan 8.360 nan 0.000 0.397 301 S N 2.742 118.439 115.700 -0.005 0.000 3.410 301 S HA -0.182 4.288 4.470 0.000 0.000 0.369 301 S C 1.287 175.823 174.600 -0.106 0.000 0.961 301 S CA 0.435 58.610 58.200 -0.041 0.000 1.248 301 S CB -1.546 61.627 63.200 -0.045 0.000 0.914 301 S HN 0.486 nan 8.310 nan 0.000 0.497 302 V N 0.784 120.662 119.914 -0.061 0.000 2.220 302 V HA -0.298 3.822 4.120 0.000 0.000 0.250 302 V C 2.299 178.281 176.094 -0.187 0.000 1.056 302 V CA 2.586 64.850 62.300 -0.061 0.000 1.016 302 V CB -0.589 31.241 31.823 0.012 0.000 0.639 302 V HN 0.690 nan 8.190 nan 0.000 0.446 303 L N -0.550 120.540 121.223 -0.223 0.000 2.012 303 L HA -0.232 4.109 4.340 0.000 0.000 0.210 303 L C 2.685 179.180 176.870 -0.625 0.000 1.073 303 L CA 1.763 56.334 54.840 -0.448 0.000 0.748 303 L CB -0.679 41.136 42.059 -0.407 0.000 0.891 303 L HN 0.344 nan 8.230 nan 0.000 0.431 304 E N 0.042 120.089 120.200 -0.256 0.000 2.085 304 E HA -0.202 4.148 4.350 0.000 0.000 0.194 304 E C 1.993 178.491 176.600 -0.171 0.000 0.994 304 E CA 1.100 57.461 56.400 -0.064 0.000 0.801 304 E CB -0.313 29.400 29.700 0.022 0.000 0.743 304 E HN 0.357 nan 8.360 nan 0.000 0.453 305 N N -0.169 118.327 118.700 -0.341 0.000 2.166 305 N HA -0.179 4.561 4.740 0.000 0.000 0.186 305 N C 1.800 177.058 175.510 -0.420 0.000 1.019 305 N CA 1.239 53.964 53.050 -0.543 0.000 0.856 305 N CB -0.268 37.436 38.487 -1.305 0.000 0.993 305 N HN 0.279 nan 8.380 nan 0.000 0.426 306 H N 0.642 119.435 119.070 -0.463 0.000 2.389 306 H HA -0.035 4.522 4.556 0.000 0.000 0.299 306 H C 1.797 177.034 175.328 -0.151 0.000 1.081 306 H CA 1.661 57.584 56.048 -0.209 0.000 1.345 306 H CB -0.060 29.567 29.762 -0.225 0.000 1.393 306 H HN 0.280 nan 8.280 nan 0.000 0.520 307 H N -0.016 118.963 119.070 -0.152 0.000 2.353 307 H HA -0.111 4.445 4.556 0.000 0.000 0.300 307 H C 2.605 177.823 175.328 -0.183 0.000 1.090 307 H CA 1.456 57.376 56.048 -0.213 0.000 1.327 307 H CB -0.537 29.139 29.762 -0.143 0.000 1.383 307 H HN 0.352 nan 8.280 nan 0.000 0.508 308 L N 0.120 121.359 121.223 0.026 0.000 2.017 308 L HA -0.176 4.164 4.340 0.000 0.000 0.208 308 L C 2.881 179.850 176.870 0.165 0.000 1.073 308 L CA 1.086 55.984 54.840 0.098 0.000 0.745 308 L CB -0.541 41.622 42.059 0.173 0.000 0.894 308 L HN 0.232 nan 8.230 nan 0.000 0.432 309 A N -0.457 122.419 122.820 0.093 0.000 1.883 309 A HA -0.186 4.134 4.320 0.000 0.000 0.217 309 A C 2.297 179.910 177.584 0.048 0.000 1.186 309 A CA 2.131 54.242 52.037 0.124 0.000 0.624 309 A CB -0.927 18.154 19.000 0.135 0.000 0.822 309 A HN 0.218 nan 8.150 nan 0.000 0.444 310 V N -0.142 119.693 119.914 -0.131 0.000 2.307 310 V HA -0.147 3.973 4.120 0.000 0.000 0.245 310 V C 2.849 178.880 176.094 -0.105 0.000 1.045 310 V CA 1.877 64.076 62.300 -0.169 0.000 1.024 310 V CB -1.570 30.067 31.823 -0.309 0.000 0.651 310 V HN 0.623 nan 8.190 nan 0.000 0.449 311 G N -0.454 108.273 108.800 -0.121 0.000 2.476 311 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 311 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 311 G C 1.458 176.386 174.900 0.046 0.000 1.164 311 G CA 1.131 46.155 45.100 -0.127 0.000 0.768 311 G HN 0.443 nan 8.290 nan 0.000 0.560 312 F N 0.926 121.002 119.950 0.210 0.000 2.163 312 F HA 0.135 4.662 4.527 0.000 0.000 0.297 312 F C 2.500 178.390 175.800 0.150 0.000 1.094 312 F CA 1.322 59.459 58.000 0.228 0.000 1.290 312 F CB -0.290 38.814 39.000 0.172 0.000 1.017 312 F HN 0.040 nan 8.300 nan 0.000 0.483 313 K N 0.959 121.518 120.400 0.266 0.000 2.211 313 K HA -0.111 4.209 4.320 0.000 0.000 0.204 313 K C 1.728 178.395 176.600 0.111 0.000 1.047 313 K CA 1.292 57.670 56.287 0.152 0.000 0.935 313 K CB -0.637 31.914 32.500 0.086 0.000 0.728 313 K HN 0.290 nan 8.250 nan 0.000 0.452 314 L N 0.177 121.464 121.223 0.107 0.000 2.376 314 L HA -0.044 4.296 4.340 0.000 0.000 0.219 314 L C 1.848 178.859 176.870 0.235 0.000 1.133 314 L CA 0.384 55.275 54.840 0.085 0.000 0.816 314 L CB -0.292 41.732 42.059 -0.058 0.000 0.933 314 L HN 0.141 nan 8.230 nan 0.000 0.449 315 L N -0.588 120.793 121.223 0.263 0.000 2.265 315 L HA -0.211 4.129 4.340 0.000 0.000 0.215 315 L C 2.241 179.169 176.870 0.096 0.000 1.117 315 L CA 1.082 55.995 54.840 0.122 0.000 0.782 315 L CB -0.376 41.725 42.059 0.071 0.000 0.914 315 L HN 0.388 nan 8.230 nan 0.000 0.441 316 Q N -0.447 119.414 119.800 0.102 0.000 2.451 316 Q HA 0.032 4.372 4.340 0.000 0.000 0.206 316 Q C 0.231 176.260 176.000 0.048 0.000 0.947 316 Q CA 0.101 55.945 55.803 0.069 0.000 0.937 316 Q CB 0.262 29.039 28.738 0.064 0.000 1.025 316 Q HN 0.534 nan 8.270 nan 0.000 0.511 317 E N 1.368 121.599 120.200 0.052 0.000 2.392 317 E HA 0.018 4.368 4.350 0.000 0.000 0.256 317 E C -0.339 176.264 176.600 0.005 0.000 1.145 317 E CA -0.332 56.081 56.400 0.021 0.000 0.929 317 E CB 0.508 30.218 29.700 0.016 0.000 0.998 317 E HN -0.027 nan 8.360 nan 0.000 0.442 318 E N 0.755 120.922 120.200 -0.056 0.000 2.606 318 E HA -0.147 4.203 4.350 0.000 0.000 0.248 318 E C -0.799 175.734 176.600 -0.111 0.000 1.005 318 E CA 1.008 57.306 56.400 -0.170 0.000 0.946 318 E CB -0.590 28.934 29.700 -0.294 0.000 0.928 318 E HN 0.567 nan 8.360 nan 0.000 0.494 319 H N 1.406 120.488 119.070 0.020 0.000 2.862 319 H HA -0.215 4.341 4.556 0.000 0.000 0.290 319 H C 0.078 175.420 175.328 0.023 0.000 1.211 319 H CA 0.255 56.313 56.048 0.017 0.000 1.140 319 H CB -1.827 27.943 29.762 0.013 0.000 1.341 319 H HN 0.494 nan 8.280 nan 0.000 0.392 320 C N -0.416 118.964 119.300 0.134 0.000 3.336 320 C HA 0.053 4.513 4.460 0.000 0.000 0.291 320 C C 1.139 176.128 174.990 -0.002 0.000 1.363 320 C CA -0.239 58.857 59.018 0.131 0.000 1.737 320 C CB 0.086 27.950 27.740 0.207 0.000 2.274 320 C HN 0.517 nan 8.230 nan 0.000 0.663 321 D N 2.343 122.727 120.400 -0.025 0.000 2.498 321 D HA 0.113 4.753 4.640 0.000 0.000 0.229 321 D C 1.283 177.460 176.300 -0.205 0.000 1.188 321 D CA -0.159 53.770 54.000 -0.118 0.000 1.028 321 D CB -0.142 40.650 40.800 -0.013 0.000 1.087 321 D HN 0.619 nan 8.370 nan 0.000 0.510 322 I N -1.235 119.046 120.570 -0.482 0.000 3.334 322 I HA 0.013 4.184 4.170 0.000 0.000 0.282 322 I C 0.144 175.970 176.117 -0.485 0.000 1.313 322 I CA 0.464 61.475 61.300 -0.481 0.000 1.396 322 I CB -0.311 37.306 38.000 -0.638 0.000 1.054 322 I HN 0.006 nan 8.210 nan 0.000 0.495 323 F N 0.378 120.261 119.950 -0.111 0.000 2.688 323 F HA 0.358 4.885 4.527 0.000 0.000 0.310 323 F C 1.884 177.664 175.800 -0.035 0.000 1.098 323 F CA -0.515 57.427 58.000 -0.095 0.000 1.228 323 F CB -0.231 38.673 39.000 -0.160 0.000 1.042 323 F HN 0.033 nan 8.300 nan 0.000 0.557 324 M N 0.555 120.215 119.600 0.100 0.000 2.143 324 M HA -0.262 4.218 4.480 0.000 0.000 0.258 324 M C 0.857 177.210 176.300 0.089 0.000 1.071 324 M CA 1.941 57.289 55.300 0.080 0.000 1.088 324 M CB -0.072 32.558 32.600 0.050 0.000 1.360 324 M HN 0.014 nan 8.290 nan 0.000 0.404 325 N N 0.448 119.213 118.700 0.109 0.000 2.235 325 N HA 0.220 4.960 4.740 0.000 0.000 0.209 325 N C -0.300 175.288 175.510 0.129 0.000 1.122 325 N CA 0.076 53.190 53.050 0.106 0.000 0.845 325 N CB 0.348 38.897 38.487 0.103 0.000 1.004 325 N HN 0.390 nan 8.380 nan 0.000 0.499 326 L N 1.829 123.138 121.223 0.143 0.000 2.349 326 L HA 0.141 4.481 4.340 0.000 0.000 0.275 326 L C 0.851 177.762 176.870 0.069 0.000 1.115 326 L CA -0.247 54.669 54.840 0.127 0.000 0.820 326 L CB 0.897 43.002 42.059 0.077 0.000 1.135 326 L HN 0.138 nan 8.230 nan 0.000 0.445 327 T N 0.138 114.727 114.554 0.058 0.000 2.856 327 T HA 0.011 4.361 4.350 0.000 0.000 0.306 327 T C 1.053 175.753 174.700 0.000 0.000 1.062 327 T CA -0.338 61.780 62.100 0.029 0.000 1.083 327 T CB 1.026 69.910 68.868 0.026 0.000 0.984 327 T HN 0.719 nan 8.240 nan 0.000 0.542 328 K N 0.959 121.356 120.400 -0.005 0.000 2.020 328 K HA -0.213 4.107 4.320 0.000 0.000 0.212 328 K C 2.334 178.910 176.600 -0.041 0.000 1.050 328 K CA 1.772 58.045 56.287 -0.022 0.000 0.929 328 K CB -0.260 32.230 32.500 -0.017 0.000 0.714 328 K HN 0.746 nan 8.250 nan 0.000 0.443 329 K N 0.559 120.939 120.400 -0.034 0.000 2.063 329 K HA -0.228 4.092 4.320 0.000 0.000 0.208 329 K C 2.070 178.632 176.600 -0.064 0.000 1.048 329 K CA 1.934 58.193 56.287 -0.046 0.000 0.928 329 K CB -0.016 32.463 32.500 -0.034 0.000 0.713 329 K HN 0.319 nan 8.250 nan 0.000 0.442 330 Q N -0.319 119.450 119.800 -0.053 0.000 2.230 330 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 330 Q C 2.095 178.009 176.000 -0.143 0.000 0.963 330 Q CA 0.907 56.665 55.803 -0.075 0.000 0.866 330 Q CB 0.100 28.824 28.738 -0.023 0.000 0.931 330 Q HN 0.292 nan 8.270 nan 0.000 0.452 331 R N 0.357 120.773 120.500 -0.140 0.000 2.115 331 R HA -0.118 4.222 4.340 0.000 0.000 0.226 331 R C 2.121 178.304 176.300 -0.196 0.000 1.100 331 R CA 0.924 56.898 56.100 -0.210 0.000 0.980 331 R CB -0.065 30.151 30.300 -0.139 0.000 0.875 331 R HN 0.321 nan 8.270 nan 0.000 0.445 332 Q N 0.086 119.802 119.800 -0.140 0.000 2.046 332 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 332 Q C 1.564 177.486 176.000 -0.130 0.000 0.975 332 Q CA 1.840 57.567 55.803 -0.127 0.000 0.836 332 Q CB 0.200 28.881 28.738 -0.095 0.000 0.896 332 Q HN 0.232 nan 8.270 nan 0.000 0.428 333 T N 1.266 115.741 114.554 -0.132 0.000 2.821 333 T HA -0.123 4.227 4.350 0.000 0.000 0.267 333 T C 1.723 176.355 174.700 -0.112 0.000 1.046 333 T CA 1.006 63.026 62.100 -0.134 0.000 1.139 333 T CB -0.175 68.605 68.868 -0.146 0.000 0.871 333 T HN 0.274 nan 8.240 nan 0.000 0.454 334 L N 0.899 122.026 121.223 -0.160 0.000 2.093 334 L HA 0.018 4.359 4.340 0.000 0.000 0.208 334 L C 2.713 179.537 176.870 -0.077 0.000 1.085 334 L CA 1.370 56.106 54.840 -0.172 0.000 0.755 334 L CB -0.231 41.592 42.059 -0.393 0.000 0.904 334 L HN 0.083 nan 8.230 nan 0.000 0.435 335 R N 0.147 120.572 120.500 -0.125 0.000 2.073 335 R HA -0.253 4.087 4.340 0.000 0.000 0.234 335 R C 2.419 178.715 176.300 -0.005 0.000 1.134 335 R CA 2.039 58.072 56.100 -0.111 0.000 0.952 335 R CB -0.274 29.831 30.300 -0.325 0.000 0.850 335 R HN 0.315 nan 8.270 nan 0.000 0.433 336 K N 0.119 120.503 120.400 -0.025 0.000 2.057 336 K HA -0.131 4.190 4.320 0.000 0.000 0.207 336 K C 2.142 178.799 176.600 0.096 0.000 1.049 336 K CA 1.843 58.147 56.287 0.027 0.000 0.931 336 K CB -0.021 32.486 32.500 0.012 0.000 0.714 336 K HN 0.233 nan 8.250 nan 0.000 0.440 337 M N 0.054 119.718 119.600 0.107 0.000 2.132 337 M HA -0.143 4.337 4.480 0.000 0.000 0.263 337 M C 2.098 178.484 176.300 0.144 0.000 1.065 337 M CA 1.116 56.501 55.300 0.143 0.000 1.122 337 M CB -0.022 32.660 32.600 0.136 0.000 1.365 337 M HN -0.016 nan 8.290 nan 0.000 0.411 338 V N 0.744 120.776 119.914 0.196 0.000 2.407 338 V HA -0.248 3.872 4.120 0.000 0.000 0.248 338 V C 2.205 178.437 176.094 0.231 0.000 1.055 338 V CA 1.612 64.069 62.300 0.260 0.000 1.049 338 V CB -0.542 31.563 31.823 0.470 0.000 0.662 338 V HN 0.420 nan 8.190 nan 0.000 0.455 339 I N 0.160 120.871 120.570 0.235 0.000 2.179 339 I HA -0.242 3.928 4.170 0.000 0.000 0.242 339 I C 2.302 178.486 176.117 0.110 0.000 1.088 339 I CA 1.674 63.079 61.300 0.176 0.000 1.357 339 I CB -0.487 37.588 38.000 0.126 0.000 1.051 339 I HN 0.324 nan 8.210 nan 0.000 0.409 340 D N 0.523 120.980 120.400 0.095 0.000 2.117 340 D HA -0.177 4.463 4.640 0.000 0.000 0.197 340 D C 2.300 178.629 176.300 0.048 0.000 0.987 340 D CA 1.442 55.478 54.000 0.061 0.000 0.829 340 D CB -0.184 40.649 40.800 0.056 0.000 0.961 340 D HN 0.326 nan 8.370 nan 0.000 0.460 341 M N 0.022 119.659 119.600 0.061 0.000 2.099 341 M HA -0.113 4.367 4.480 0.000 0.000 0.262 341 M C 2.338 178.670 176.300 0.054 0.000 1.067 341 M CA 0.871 56.196 55.300 0.042 0.000 1.124 341 M CB -0.096 32.527 32.600 0.038 0.000 1.353 341 M HN -0.117 nan 8.290 nan 0.000 0.410 342 V N 0.749 120.713 119.914 0.083 0.000 2.427 342 V HA -0.228 3.893 4.120 0.000 0.000 0.248 342 V C 2.248 178.403 176.094 0.102 0.000 1.051 342 V CA 1.448 63.813 62.300 0.108 0.000 1.048 342 V CB -0.621 31.270 31.823 0.114 0.000 0.666 342 V HN 0.466 nan 8.190 nan 0.000 0.456 343 L N 0.156 121.421 121.223 0.071 0.000 2.201 343 L HA -0.091 4.249 4.340 0.000 0.000 0.212 343 L C 2.525 179.414 176.870 0.032 0.000 1.105 343 L CA 1.222 56.088 54.840 0.044 0.000 0.775 343 L CB -0.617 41.457 42.059 0.025 0.000 0.913 343 L HN 0.375 nan 8.230 nan 0.000 0.440 344 A N -0.296 122.537 122.820 0.021 0.000 2.168 344 A HA -0.112 4.208 4.320 0.000 0.000 0.215 344 A C 2.171 179.747 177.584 -0.013 0.000 1.152 344 A CA 1.439 53.459 52.037 -0.028 0.000 0.716 344 A CB -0.655 18.317 19.000 -0.047 0.000 0.794 344 A HN 0.487 nan 8.150 nan 0.000 0.465 345 T N -2.380 112.228 114.554 0.089 0.000 3.148 345 T HA 0.038 4.388 4.350 0.000 0.000 0.253 345 T C 0.328 175.149 174.700 0.201 0.000 1.134 345 T CA 0.375 62.593 62.100 0.196 0.000 1.051 345 T CB -0.416 68.614 68.868 0.270 0.000 0.959 345 T HN 0.280 nan 8.240 nan 0.000 0.525 346 D N 1.226 121.697 120.400 0.119 0.000 2.339 346 D HA 0.140 4.780 4.640 0.000 0.000 0.256 346 D C 1.287 177.654 176.300 0.111 0.000 1.214 346 D CA -0.547 53.519 54.000 0.110 0.000 0.877 346 D CB 0.680 41.517 40.800 0.061 0.000 1.111 346 D HN -0.098 nan 8.370 nan 0.000 0.478 347 M N 2.494 122.190 119.600 0.159 0.000 2.195 347 M HA -0.186 4.294 4.480 0.000 0.000 0.260 347 M C 1.946 178.331 176.300 0.142 0.000 1.066 347 M CA 1.088 56.496 55.300 0.180 0.000 1.089 347 M CB -1.334 31.370 32.600 0.173 0.000 1.377 347 M HN 0.552 nan 8.290 nan 0.000 0.411 348 S N -0.695 115.066 115.700 0.101 0.000 2.547 348 S HA -0.087 4.383 4.470 0.000 0.000 0.235 348 S C 1.545 176.181 174.600 0.059 0.000 0.980 348 S CA 0.755 59.004 58.200 0.082 0.000 0.941 348 S CB -0.303 62.934 63.200 0.061 0.000 0.763 348 S HN 0.538 nan 8.310 nan 0.000 0.532 349 K N -0.358 120.065 120.400 0.038 0.000 2.358 349 K HA 0.170 4.491 4.320 0.000 0.000 0.200 349 K C 1.466 178.026 176.600 -0.066 0.000 1.030 349 K CA 0.268 56.543 56.287 -0.020 0.000 1.097 349 K CB -0.047 32.424 32.500 -0.049 0.000 0.862 349 K HN 0.513 nan 8.250 nan 0.000 0.534 350 H N 1.625 120.633 119.070 -0.102 0.000 2.319 350 H HA -0.139 4.417 4.556 0.000 0.000 0.297 350 H C 1.916 177.202 175.328 -0.070 0.000 1.097 350 H CA 1.994 57.976 56.048 -0.110 0.000 1.285 350 H CB 0.180 29.976 29.762 0.055 0.000 1.368 350 H HN -0.052 nan 8.280 nan 0.000 0.495 351 M N 0.348 119.853 119.600 -0.159 0.000 2.080 351 M HA -0.156 4.324 4.480 0.000 0.000 0.260 351 M C 2.680 178.873 176.300 -0.179 0.000 1.068 351 M CA 1.906 57.090 55.300 -0.194 0.000 1.109 351 M CB -1.382 31.203 32.600 -0.025 0.000 1.342 351 M HN 0.573 nan 8.290 nan 0.000 0.405 352 S N 0.096 115.726 115.700 -0.117 0.000 2.402 352 S HA -0.107 4.364 4.470 0.000 0.000 0.229 352 S C 1.962 176.487 174.600 -0.125 0.000 1.021 352 S CA 0.822 58.965 58.200 -0.095 0.000 0.974 352 S CB -0.784 62.379 63.200 -0.061 0.000 0.800 352 S HN 0.331 nan 8.310 nan 0.000 0.484 353 L N 0.753 121.868 121.223 -0.180 0.000 2.056 353 L HA 0.222 4.562 4.340 0.000 0.000 0.207 353 L C 2.266 179.031 176.870 -0.174 0.000 1.078 353 L CA 1.242 55.971 54.840 -0.186 0.000 0.749 353 L CB -0.835 41.055 42.059 -0.282 0.000 0.901 353 L HN 0.402 nan 8.230 nan 0.000 0.433 354 L N -0.643 120.425 121.223 -0.258 0.000 2.093 354 L HA -0.036 4.304 4.340 0.000 0.000 0.208 354 L C 2.461 179.254 176.870 -0.128 0.000 1.085 354 L CA 1.885 56.594 54.840 -0.218 0.000 0.755 354 L CB -0.941 40.900 42.059 -0.363 0.000 0.904 354 L HN 0.228 nan 8.230 nan 0.000 0.435 355 A N -0.525 122.223 122.820 -0.120 0.000 1.865 355 A HA -0.241 4.079 4.320 0.000 0.000 0.217 355 A C 2.011 179.559 177.584 -0.060 0.000 1.191 355 A CA 2.008 54.000 52.037 -0.074 0.000 0.623 355 A CB -0.951 18.012 19.000 -0.062 0.000 0.826 355 A HN 0.509 nan 8.150 nan 0.000 0.444 356 D N -0.511 119.851 120.400 -0.064 0.000 2.123 356 D HA -0.140 4.500 4.640 0.000 0.000 0.196 356 D C 1.802 178.075 176.300 -0.045 0.000 0.992 356 D CA 1.330 55.299 54.000 -0.051 0.000 0.833 356 D CB -0.478 40.290 40.800 -0.053 0.000 0.954 356 D HN 0.328 nan 8.370 nan 0.000 0.455 357 L N 1.005 122.202 121.223 -0.043 0.000 2.131 357 L HA -0.129 4.211 4.340 0.000 0.000 0.210 357 L C 1.843 178.689 176.870 -0.039 0.000 1.092 357 L CA 1.689 56.514 54.840 -0.026 0.000 0.759 357 L CB -0.196 41.864 42.059 0.002 0.000 0.903 357 L HN -0.119 nan 8.230 nan 0.000 0.435 358 K N -1.480 118.894 120.400 -0.043 0.000 2.097 358 K HA -0.085 4.236 4.320 0.000 0.000 0.205 358 K C 1.852 178.428 176.600 -0.041 0.000 1.050 358 K CA 1.658 57.920 56.287 -0.041 0.000 0.938 358 K CB -0.230 32.249 32.500 -0.036 0.000 0.718 358 K HN 0.350 nan 8.250 nan 0.000 0.442 359 T N 1.219 115.749 114.554 -0.040 0.000 2.833 359 T HA -0.143 4.207 4.350 0.000 0.000 0.269 359 T C 1.722 176.396 174.700 -0.043 0.000 1.054 359 T CA 1.147 63.224 62.100 -0.037 0.000 1.135 359 T CB -0.087 68.760 68.868 -0.034 0.000 0.869 359 T HN 0.078 nan 8.240 nan 0.000 0.466 360 M N 0.682 120.252 119.600 -0.049 0.000 2.132 360 M HA -0.011 4.469 4.480 0.000 0.000 0.263 360 M C 2.165 178.421 176.300 -0.073 0.000 1.065 360 M CA 1.090 56.354 55.300 -0.059 0.000 1.122 360 M CB -0.392 32.171 32.600 -0.061 0.000 1.365 360 M HN 0.052 nan 8.290 nan 0.000 0.411 361 V N -0.313 119.556 119.914 -0.075 0.000 2.427 361 V HA -0.245 3.875 4.120 0.000 0.000 0.248 361 V C 2.050 178.107 176.094 -0.063 0.000 1.051 361 V CA 1.797 64.047 62.300 -0.082 0.000 1.048 361 V CB -0.738 31.038 31.823 -0.079 0.000 0.666 361 V HN 0.480 nan 8.190 nan 0.000 0.456 362 E N 0.513 120.683 120.200 -0.050 0.000 2.051 362 E HA -0.198 4.152 4.350 0.000 0.000 0.192 362 E C 2.050 178.626 176.600 -0.040 0.000 0.991 362 E CA 1.903 58.279 56.400 -0.039 0.000 0.799 362 E CB -0.229 29.452 29.700 -0.032 0.000 0.748 362 E HN 0.757 nan 8.360 nan 0.000 0.449 363 T N -0.379 114.149 114.554 -0.043 0.000 3.163 363 T HA 0.076 4.426 4.350 0.000 0.000 0.252 363 T C 0.425 175.095 174.700 -0.050 0.000 1.056 363 T CA -0.522 61.553 62.100 -0.042 0.000 0.947 363 T CB -0.272 68.574 68.868 -0.037 0.000 1.016 363 T HN 0.041 nan 8.240 nan 0.000 0.554 364 K N 1.648 122.011 120.400 -0.061 0.000 2.448 364 K HA 0.193 4.513 4.320 0.000 0.000 0.278 364 K C -0.614 175.947 176.600 -0.065 0.000 1.009 364 K CA -0.160 56.083 56.287 -0.073 0.000 0.995 364 K CB 0.495 32.939 32.500 -0.093 0.000 0.917 364 K HN 0.168 nan 8.250 nan 0.000 0.481 365 K N 2.054 122.413 120.400 -0.068 0.000 2.203 365 K HA 0.517 4.837 4.320 0.000 0.000 0.251 365 K C -1.380 175.179 176.600 -0.069 0.000 0.944 365 K CA -1.110 55.141 56.287 -0.060 0.000 0.829 365 K CB 2.365 34.833 32.500 -0.053 0.000 1.125 365 K HN 0.421 nan 8.250 nan 0.000 0.430 366 V N 1.295 121.172 119.914 -0.062 0.000 3.049 366 V HA 0.404 4.524 4.120 0.000 0.000 0.309 366 V C -0.464 175.598 176.094 -0.054 0.000 1.148 366 V CA -0.470 61.790 62.300 -0.066 0.000 0.990 366 V CB 2.280 34.062 31.823 -0.068 0.000 1.039 366 V HN 1.010 nan 8.190 nan 0.000 0.430 367 T N 1.791 116.312 114.554 -0.055 0.000 2.754 367 T HA 0.239 4.589 4.350 0.000 0.000 0.286 367 T C 1.487 176.163 174.700 -0.040 0.000 0.997 367 T CA 0.326 62.399 62.100 -0.046 0.000 0.982 367 T CB 0.948 69.788 68.868 -0.046 0.000 1.027 367 T HN 1.312 nan 8.240 nan 0.000 0.529 368 S N 0.515 116.195 115.700 -0.033 0.000 2.383 368 S HA -0.143 4.327 4.470 0.000 0.000 0.229 368 S C 2.156 176.739 174.600 -0.029 0.000 1.030 368 S CA 1.229 59.412 58.200 -0.029 0.000 1.002 368 S CB -1.185 62.000 63.200 -0.024 0.000 0.829 368 S HN 0.691 nan 8.310 nan 0.000 0.467 369 S N 1.018 116.700 115.700 -0.031 0.000 2.402 369 S HA 0.319 4.789 4.470 0.000 0.000 0.229 369 S C 1.558 176.137 174.600 -0.035 0.000 1.021 369 S CA 0.842 59.024 58.200 -0.030 0.000 0.974 369 S CB -0.488 62.694 63.200 -0.030 0.000 0.800 369 S HN 1.176 nan 8.310 nan 0.000 0.484 370 G N 0.429 109.203 108.800 -0.042 0.000 2.145 370 G HA2 -0.156 3.804 3.960 0.000 0.000 0.145 370 G HA3 -0.156 3.804 3.960 0.000 0.000 0.145 370 G C -0.162 174.701 174.900 -0.062 0.000 1.017 370 G CA -0.274 44.796 45.100 -0.050 0.000 0.682 370 G HN 0.353 nan 8.290 nan 0.000 0.504 371 V N 1.676 121.552 119.914 -0.064 0.000 2.539 371 V HA 0.555 4.676 4.120 0.000 0.000 0.292 371 V C 1.358 177.395 176.094 -0.095 0.000 1.045 371 V CA -0.824 61.429 62.300 -0.078 0.000 0.945 371 V CB 1.733 33.514 31.823 -0.071 0.000 0.993 371 V HN 0.345 nan 8.190 nan 0.000 0.464 372 L N 3.634 124.784 121.223 -0.121 0.000 2.483 372 L HA 0.149 4.490 4.340 0.000 0.000 0.275 372 L C -0.359 176.432 176.870 -0.132 0.000 1.220 372 L CA -0.026 54.732 54.840 -0.136 0.000 0.833 372 L CB 0.427 42.381 42.059 -0.175 0.000 1.102 372 L HN 0.430 nan 8.230 nan 0.000 0.490 373 L N 4.185 125.339 121.223 -0.116 0.000 2.318 373 L HA 0.392 4.732 4.340 0.000 0.000 0.277 373 L C -0.663 176.145 176.870 -0.102 0.000 1.008 373 L CA 0.254 55.033 54.840 -0.101 0.000 0.846 373 L CB 0.990 43.004 42.059 -0.075 0.000 1.220 373 L HN 0.365 nan 8.230 nan 0.000 0.423 374 L N 4.269 125.420 121.223 -0.119 0.000 2.502 374 L HA 0.296 4.637 4.340 0.000 0.000 0.247 374 L C 0.530 177.360 176.870 -0.067 0.000 1.180 374 L CA -0.520 54.260 54.840 -0.102 0.000 0.956 374 L CB 0.789 42.763 42.059 -0.142 0.000 1.282 374 L HN 0.556 nan 8.230 nan 0.000 0.470 375 D N -0.005 120.369 120.400 -0.044 0.000 2.116 375 D HA -0.168 4.472 4.640 0.000 0.000 0.193 375 D C 0.268 176.573 176.300 0.008 0.000 0.998 375 D CA 1.438 55.426 54.000 -0.020 0.000 0.836 375 D CB -0.095 40.694 40.800 -0.018 0.000 0.951 375 D HN 0.353 nan 8.370 nan 0.000 0.449 376 N N -1.254 117.454 118.700 0.013 0.000 2.492 376 N HA 0.163 4.903 4.740 0.000 0.000 0.289 376 N C 0.069 175.625 175.510 0.077 0.000 1.133 376 N CA -0.686 52.394 53.050 0.051 0.000 0.961 376 N CB 0.738 39.246 38.487 0.036 0.000 1.186 376 N HN 0.038 nan 8.380 nan 0.000 0.493 377 Y N 1.455 121.772 120.300 0.027 0.000 2.224 377 Y HA -0.200 4.350 4.550 0.000 0.000 0.289 377 Y C 1.730 177.660 175.900 0.049 0.000 1.146 377 Y CA 1.737 59.866 58.100 0.048 0.000 1.182 377 Y CB -0.599 37.886 38.460 0.040 0.000 0.983 377 Y HN 0.527 nan 8.280 nan 0.000 0.524 378 T N 0.659 115.134 114.554 -0.133 0.000 2.737 378 T HA -0.205 4.145 4.350 0.000 0.000 0.269 378 T C 1.311 175.890 174.700 -0.202 0.000 1.040 378 T CA 1.855 63.832 62.100 -0.204 0.000 1.142 378 T CB -0.283 68.561 68.868 -0.040 0.000 0.861 378 T HN 0.510 nan 8.240 nan 0.000 0.456 379 D N 0.441 120.770 120.400 -0.118 0.000 2.183 379 D HA 0.045 4.686 4.640 0.000 0.000 0.205 379 D C 2.402 178.671 176.300 -0.052 0.000 0.962 379 D CA 0.549 54.503 54.000 -0.077 0.000 0.849 379 D CB -0.143 40.627 40.800 -0.049 0.000 0.978 379 D HN 0.337 nan 8.370 nan 0.000 0.488 380 R N 0.367 120.847 120.500 -0.034 0.000 2.081 380 R HA -0.095 4.245 4.340 0.000 0.000 0.235 380 R C 2.284 178.643 176.300 0.098 0.000 1.131 380 R CA 0.600 56.785 56.100 0.142 0.000 0.960 380 R CB -0.311 30.136 30.300 0.245 0.000 0.856 380 R HN 0.129 nan 8.270 nan 0.000 0.436 381 I N 1.553 122.003 120.570 -0.199 0.000 2.315 381 I HA -0.236 3.934 4.170 0.000 0.000 0.248 381 I C 2.081 178.141 176.117 -0.096 0.000 1.117 381 I CA 1.546 62.718 61.300 -0.213 0.000 1.404 381 I CB -0.144 37.555 38.000 -0.503 0.000 1.071 381 I HN 0.132 nan 8.210 nan 0.000 0.419 382 Q N -0.605 119.141 119.800 -0.091 0.000 2.084 382 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 382 Q C 2.283 178.299 176.000 0.026 0.000 0.978 382 Q CA 1.961 57.740 55.803 -0.040 0.000 0.844 382 Q CB -0.168 28.543 28.738 -0.046 0.000 0.898 382 Q HN 0.431 nan 8.270 nan 0.000 0.426 383 V N 0.916 120.879 119.914 0.083 0.000 2.358 383 V HA -0.234 3.886 4.120 0.000 0.000 0.246 383 V C 2.136 178.361 176.094 0.218 0.000 1.047 383 V CA 1.362 63.780 62.300 0.196 0.000 1.035 383 V CB -0.397 31.580 31.823 0.257 0.000 0.658 383 V HN 0.346 nan 8.190 nan 0.000 0.452 384 L N -0.638 120.645 121.223 0.099 0.000 2.093 384 L HA -0.159 4.181 4.340 0.000 0.000 0.208 384 L C 2.766 179.619 176.870 -0.028 0.000 1.085 384 L CA 1.509 56.323 54.840 -0.043 0.000 0.755 384 L CB -0.492 41.477 42.059 -0.150 0.000 0.904 384 L HN 0.241 nan 8.230 nan 0.000 0.435 385 R N -0.255 120.241 120.500 -0.008 0.000 2.081 385 R HA -0.124 4.216 4.340 0.000 0.000 0.235 385 R C 2.119 178.413 176.300 -0.009 0.000 1.131 385 R CA 1.365 57.455 56.100 -0.017 0.000 0.960 385 R CB -0.312 29.972 30.300 -0.028 0.000 0.856 385 R HN 0.378 nan 8.270 nan 0.000 0.436 386 N N 0.432 119.146 118.700 0.024 0.000 2.270 386 N HA -0.145 4.595 4.740 0.000 0.000 0.181 386 N C 1.707 177.142 175.510 -0.124 0.000 1.016 386 N CA 0.981 54.050 53.050 0.033 0.000 0.870 386 N CB 0.005 38.571 38.487 0.132 0.000 0.979 386 N HN 0.253 nan 8.380 nan 0.000 0.431 387 M N 0.638 120.155 119.600 -0.137 0.000 2.086 387 M HA -0.120 4.361 4.480 0.000 0.000 0.261 387 M C 1.749 177.846 176.300 -0.338 0.000 1.067 387 M CA 1.348 56.387 55.300 -0.436 0.000 1.116 387 M CB 0.047 32.547 32.600 -0.166 0.000 1.348 387 M HN -0.154 nan 8.290 nan 0.000 0.407 388 V N -0.121 119.688 119.914 -0.175 0.000 2.515 388 V HA -0.270 3.850 4.120 0.000 0.000 0.250 388 V C 2.337 178.352 176.094 -0.131 0.000 1.058 388 V CA 2.209 64.418 62.300 -0.152 0.000 1.064 388 V CB -1.256 30.502 31.823 -0.107 0.000 0.675 388 V HN 0.609 nan 8.190 nan 0.000 0.461 389 H N -0.512 118.443 119.070 -0.192 0.000 2.387 389 H HA -0.166 4.390 4.556 0.000 0.000 0.299 389 H C 2.226 177.434 175.328 -0.199 0.000 1.090 389 H CA 2.158 58.121 56.048 -0.141 0.000 1.332 389 H CB -0.525 29.179 29.762 -0.096 0.000 1.386 389 H HN 0.408 nan 8.280 nan 0.000 0.516 390 C N 0.234 119.276 119.300 -0.429 0.000 2.440 390 C HA 0.050 4.510 4.460 0.000 0.000 0.278 390 C C 3.089 177.948 174.990 -0.218 0.000 1.295 390 C CA 0.939 59.541 59.018 -0.692 0.000 1.738 390 C CB -1.272 25.627 27.740 -1.402 0.000 1.987 390 C HN 0.781 nan 8.230 nan 0.000 0.492 391 A N 0.249 122.968 122.820 -0.169 0.000 1.930 391 A HA -0.213 4.107 4.320 0.000 0.000 0.217 391 A C 1.881 179.416 177.584 -0.082 0.000 1.175 391 A CA 2.158 54.179 52.037 -0.026 0.000 0.627 391 A CB -0.658 18.282 19.000 -0.101 0.000 0.815 391 A HN 0.531 nan 8.150 nan 0.000 0.443 392 D N -0.321 119.997 120.400 -0.136 0.000 2.178 392 D HA -0.063 4.577 4.640 0.000 0.000 0.201 392 D C 0.900 177.230 176.300 0.051 0.000 0.980 392 D CA 0.880 54.854 54.000 -0.044 0.000 0.842 392 D CB -0.101 40.695 40.800 -0.007 0.000 0.948 392 D HN 0.391 nan 8.370 nan 0.000 0.472 393 L N 0.387 121.601 121.223 -0.015 0.000 3.084 393 L HA 0.212 4.552 4.340 0.000 0.000 0.238 393 L C 1.164 178.171 176.870 0.229 0.000 1.327 393 L CA -0.143 54.736 54.840 0.065 0.000 1.094 393 L CB 0.431 42.427 42.059 -0.104 0.000 1.477 393 L HN -0.039 nan 8.230 nan 0.000 0.514 394 S N -3.420 112.373 115.700 0.155 0.000 2.524 394 S HA 0.035 4.505 4.470 0.000 0.000 0.215 394 S C 1.176 175.716 174.600 -0.100 0.000 0.986 394 S CA -0.252 58.041 58.200 0.155 0.000 0.911 394 S CB -0.166 63.144 63.200 0.183 0.000 0.805 394 S HN 0.509 nan 8.310 nan 0.000 0.501 395 N N 3.047 121.662 118.700 -0.142 0.000 2.036 395 N HA -0.072 4.669 4.740 0.000 0.000 0.195 395 N C -1.347 173.941 175.510 -0.369 0.000 1.037 395 N CA 1.649 54.606 53.050 -0.155 0.000 0.855 395 N CB -0.909 37.572 38.487 -0.012 0.000 1.033 395 N HN 0.408 nan 8.380 nan 0.000 0.423 396 P HA -0.074 nan 4.420 nan 0.000 0.231 396 P C 0.913 177.864 177.300 -0.581 0.000 1.158 396 P CA 1.181 63.557 63.100 -1.207 0.000 0.763 396 P CB -0.051 31.264 31.700 -0.642 0.000 0.805 397 T N -5.520 108.819 114.554 -0.359 0.000 3.060 397 T HA 0.158 4.508 4.350 0.000 0.000 0.249 397 T C 0.905 175.633 174.700 0.046 0.000 1.079 397 T CA -0.108 61.861 62.100 -0.218 0.000 1.013 397 T CB -0.148 68.452 68.868 -0.447 0.000 0.975 397 T HN -0.161 nan 8.240 nan 0.000 0.518 398 K N 2.772 123.163 120.400 -0.015 0.000 2.155 398 K HA 0.411 4.731 4.320 0.000 0.000 0.237 398 K C 0.714 177.367 176.600 0.088 0.000 1.040 398 K CA -0.235 56.068 56.287 0.026 0.000 0.912 398 K CB 0.660 33.164 32.500 0.007 0.000 1.137 398 K HN 0.473 nan 8.250 nan 0.000 0.498 399 S N 0.166 115.915 115.700 0.082 0.000 2.563 399 S HA -0.043 4.427 4.470 0.000 0.000 0.284 399 S C 1.362 175.998 174.600 0.061 0.000 1.331 399 S CA -0.497 57.737 58.200 0.057 0.000 1.047 399 S CB 0.315 63.531 63.200 0.026 0.000 0.859 399 S HN 0.529 nan 8.310 nan 0.000 0.514 400 L N 1.777 122.998 121.223 -0.005 0.000 2.089 400 L HA -0.159 4.181 4.340 0.000 0.000 0.213 400 L C 2.554 179.316 176.870 -0.180 0.000 1.079 400 L CA 2.436 57.214 54.840 -0.103 0.000 0.758 400 L CB -1.011 40.824 42.059 -0.374 0.000 0.891 400 L HN 1.032 nan 8.230 nan 0.000 0.433 401 E N -0.686 119.410 120.200 -0.173 0.000 2.058 401 E HA -0.250 4.100 4.350 0.000 0.000 0.194 401 E C 2.176 178.654 176.600 -0.203 0.000 0.997 401 E CA 1.844 58.120 56.400 -0.207 0.000 0.801 401 E CB -0.210 29.390 29.700 -0.166 0.000 0.746 401 E HN 0.616 nan 8.360 nan 0.000 0.450 402 L N -0.071 121.101 121.223 -0.084 0.000 2.023 402 L HA -0.168 4.173 4.340 0.000 0.000 0.205 402 L C 2.687 179.611 176.870 0.090 0.000 1.073 402 L CA 1.194 56.001 54.840 -0.054 0.000 0.745 402 L CB -0.800 41.366 42.059 0.178 0.000 0.900 402 L HN 0.265 nan 8.230 nan 0.000 0.435 403 Y N 1.645 122.032 120.300 0.146 0.000 2.139 403 Y HA -0.305 4.245 4.550 0.000 0.000 0.282 403 Y C 2.677 178.701 175.900 0.206 0.000 1.179 403 Y CA 1.539 59.810 58.100 0.286 0.000 1.161 403 Y CB -0.510 38.080 38.460 0.217 0.000 0.970 403 Y HN 0.059 nan 8.280 nan 0.000 0.511 404 R N -0.262 120.228 120.500 -0.017 0.000 2.096 404 R HA -0.180 4.160 4.340 0.000 0.000 0.235 404 R C 2.316 178.556 176.300 -0.100 0.000 1.127 404 R CA 1.733 57.756 56.100 -0.128 0.000 0.968 404 R CB -0.315 29.823 30.300 -0.270 0.000 0.861 404 R HN 0.534 nan 8.270 nan 0.000 0.440 405 Q N -0.785 118.874 119.800 -0.234 0.000 2.119 405 Q HA -0.166 4.174 4.340 0.000 0.000 0.201 405 Q C 1.772 177.694 176.000 -0.130 0.000 0.972 405 Q CA 1.372 56.948 55.803 -0.378 0.000 0.847 405 Q CB -0.083 28.067 28.738 -0.980 0.000 0.903 405 Q HN 0.476 nan 8.270 nan 0.000 0.433 406 W N 0.625 122.024 121.300 0.165 0.000 2.381 406 W HA -0.144 4.516 4.660 0.000 0.000 0.301 406 W C 2.421 179.015 176.519 0.123 0.000 1.205 406 W CA 1.070 58.574 57.345 0.264 0.000 1.285 406 W CB -0.215 29.458 29.460 0.354 0.000 1.133 406 W HN 0.070 nan 8.180 nan 0.000 0.521 407 T N -0.013 114.703 114.554 0.269 0.000 2.746 407 T HA -0.203 4.147 4.350 0.000 0.000 0.267 407 T C 1.060 175.728 174.700 -0.053 0.000 1.039 407 T CA 1.727 63.845 62.100 0.030 0.000 1.142 407 T CB -0.506 68.340 68.868 -0.036 0.000 0.866 407 T HN 0.067 nan 8.240 nan 0.000 0.444 408 D N 0.978 121.372 120.400 -0.010 0.000 2.144 408 D HA -0.046 4.594 4.640 0.000 0.000 0.199 408 D C 2.389 178.655 176.300 -0.057 0.000 0.984 408 D CA 0.944 54.920 54.000 -0.039 0.000 0.834 408 D CB -0.182 40.594 40.800 -0.041 0.000 0.955 408 D HN 0.368 nan 8.370 nan 0.000 0.465 409 R N -0.074 120.439 120.500 0.021 0.000 2.062 409 R HA -0.045 4.295 4.340 0.000 0.000 0.229 409 R C 2.346 178.606 176.300 -0.066 0.000 1.128 409 R CA 0.442 56.581 56.100 0.065 0.000 0.960 409 R CB -0.335 30.118 30.300 0.256 0.000 0.855 409 R HN 0.123 nan 8.270 nan 0.000 0.432 410 I N 0.829 121.268 120.570 -0.217 0.000 2.286 410 I HA -0.250 3.920 4.170 0.000 0.000 0.248 410 I C 1.934 177.519 176.117 -0.886 0.000 1.115 410 I CA 1.528 62.375 61.300 -0.755 0.000 1.392 410 I CB -0.024 37.313 38.000 -1.105 0.000 1.065 410 I HN 0.098 nan 8.210 nan 0.000 0.418 411 M N -0.296 118.886 119.600 -0.696 0.000 2.117 411 M HA -0.205 4.275 4.480 0.000 0.000 0.262 411 M C 2.256 177.968 176.300 -0.981 0.000 1.065 411 M CA 1.536 56.310 55.300 -0.876 0.000 1.114 411 M CB -1.569 30.672 32.600 -0.597 0.000 1.361 411 M HN 0.365 nan 8.290 nan 0.000 0.408 412 E N 0.203 120.125 120.200 -0.462 0.000 2.085 412 E HA -0.246 4.105 4.350 0.000 0.000 0.194 412 E C 1.980 178.509 176.600 -0.119 0.000 0.994 412 E CA 1.470 57.762 56.400 -0.180 0.000 0.801 412 E CB 0.050 29.725 29.700 -0.041 0.000 0.743 412 E HN 0.578 nan 8.360 nan 0.000 0.453 413 E N -0.715 119.401 120.200 -0.141 0.000 2.072 413 E HA -0.165 4.185 4.350 0.000 0.000 0.191 413 E C 1.825 178.491 176.600 0.111 0.000 0.985 413 E CA 0.777 57.178 56.400 0.002 0.000 0.801 413 E CB -0.068 29.643 29.700 0.019 0.000 0.750 413 E HN 0.220 nan 8.360 nan 0.000 0.452 414 F N 0.203 119.991 119.950 -0.269 0.000 2.126 414 F HA -0.182 4.345 4.527 0.000 0.000 0.299 414 F C 1.998 177.762 175.800 -0.060 0.000 1.096 414 F CA 0.905 58.773 58.000 -0.220 0.000 1.255 414 F CB -0.816 37.978 39.000 -0.345 0.000 0.997 414 F HN 0.127 nan 8.300 nan 0.000 0.479 415 F N 0.128 120.168 119.950 0.149 0.000 2.206 415 F HA -0.139 4.388 4.527 0.000 0.000 0.298 415 F C 2.357 178.173 175.800 0.026 0.000 1.090 415 F CA 0.580 58.611 58.000 0.051 0.000 1.323 415 F CB -1.473 37.534 39.000 0.012 0.000 1.028 415 F HN 0.007 nan 8.300 nan 0.000 0.492 416 Q N 0.373 120.291 119.800 0.196 0.000 2.084 416 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 416 Q C 2.240 178.271 176.000 0.051 0.000 0.978 416 Q CA 1.536 57.402 55.803 0.106 0.000 0.844 416 Q CB -0.820 27.961 28.738 0.073 0.000 0.898 416 Q HN 0.570 nan 8.270 nan 0.000 0.426 417 Q N -0.066 119.748 119.800 0.023 0.000 2.079 417 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 417 Q C 2.038 178.047 176.000 0.016 0.000 0.974 417 Q CA 1.441 57.193 55.803 -0.086 0.000 0.840 417 Q CB -0.310 28.347 28.738 -0.136 0.000 0.898 417 Q HN 0.429 nan 8.270 nan 0.000 0.430 418 G N 0.973 109.825 108.800 0.086 0.000 2.476 418 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 418 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 418 G C 1.019 175.976 174.900 0.095 0.000 1.164 418 G CA 1.193 46.358 45.100 0.108 0.000 0.768 418 G HN 0.403 nan 8.290 nan 0.000 0.560 419 D N 0.617 121.069 120.400 0.086 0.000 2.117 419 D HA -0.059 4.581 4.640 0.000 0.000 0.197 419 D C 2.455 178.808 176.300 0.088 0.000 0.987 419 D CA 0.827 54.870 54.000 0.071 0.000 0.829 419 D CB -0.188 40.648 40.800 0.060 0.000 0.961 419 D HN 0.292 nan 8.370 nan 0.000 0.460 420 K N 0.684 121.138 120.400 0.089 0.000 2.103 420 K HA -0.141 4.179 4.320 0.000 0.000 0.207 420 K C 2.081 178.823 176.600 0.236 0.000 1.048 420 K CA 0.942 57.312 56.287 0.138 0.000 0.930 420 K CB -0.012 32.532 32.500 0.073 0.000 0.716 420 K HN 0.299 nan 8.250 nan 0.000 0.444 421 E N 0.336 120.687 120.200 0.251 0.000 2.016 421 E HA -0.155 4.195 4.350 0.000 0.000 0.190 421 E C 2.159 178.837 176.600 0.131 0.000 0.985 421 E CA 0.650 57.196 56.400 0.243 0.000 0.802 421 E CB -0.099 29.735 29.700 0.223 0.000 0.762 421 E HN 0.172 nan 8.360 nan 0.000 0.448 422 R N 1.207 121.771 120.500 0.108 0.000 2.139 422 R HA -0.217 4.123 4.340 0.000 0.000 0.243 422 R C 2.073 178.416 176.300 0.072 0.000 1.145 422 R CA 1.485 57.633 56.100 0.081 0.000 0.976 422 R CB 0.020 30.369 30.300 0.081 0.000 0.866 422 R HN 0.209 nan 8.270 nan 0.000 0.449 423 E N 0.183 120.433 120.200 0.083 0.000 2.001 423 E HA -0.154 4.196 4.350 0.000 0.000 0.193 423 E C 1.663 178.301 176.600 0.063 0.000 0.994 423 E CA 1.001 57.445 56.400 0.072 0.000 0.815 423 E CB 0.063 29.814 29.700 0.084 0.000 0.770 423 E HN 0.275 nan 8.360 nan 0.000 0.453 424 R N -0.569 119.977 120.500 0.077 0.000 2.377 424 R HA -0.051 4.290 4.340 0.000 0.000 0.207 424 R C 1.176 177.488 176.300 0.020 0.000 1.075 424 R CA 0.572 56.699 56.100 0.046 0.000 1.035 424 R CB -0.045 30.280 30.300 0.042 0.000 0.857 424 R HN 0.477 nan 8.270 nan 0.000 0.475 425 G N 0.436 109.253 108.800 0.029 0.000 2.176 425 G HA2 -0.312 3.649 3.960 0.000 0.000 0.253 425 G HA3 -0.312 3.649 3.960 0.000 0.000 0.253 425 G C 0.285 175.191 174.900 0.010 0.000 0.979 425 G CA 0.145 45.255 45.100 0.016 0.000 0.641 425 G HN 0.193 nan 8.290 nan 0.000 0.530 426 M N 0.285 119.893 119.600 0.012 0.000 2.114 426 M HA 0.420 4.900 4.480 0.000 0.000 0.293 426 M C 0.670 176.987 176.300 0.028 0.000 1.201 426 M CA -0.019 55.283 55.300 0.003 0.000 1.107 426 M CB 0.492 33.083 32.600 -0.016 0.000 1.405 426 M HN 0.244 nan 8.290 nan 0.000 0.486 427 E N 1.479 121.693 120.200 0.023 0.000 2.227 427 E HA 0.229 4.579 4.350 0.000 0.000 0.282 427 E C -0.852 175.777 176.600 0.049 0.000 1.015 427 E CA -0.801 55.619 56.400 0.033 0.000 0.823 427 E CB 0.793 30.505 29.700 0.020 0.000 1.081 427 E HN 0.362 nan 8.360 nan 0.000 0.396 428 I N 3.097 123.701 120.570 0.057 0.000 2.845 428 I HA -0.097 4.073 4.170 0.000 0.000 0.296 428 I C 0.650 176.795 176.117 0.047 0.000 1.216 428 I CA 0.602 61.941 61.300 0.064 0.000 1.438 428 I CB 0.155 38.195 38.000 0.067 0.000 1.342 428 I HN 0.461 nan 8.210 nan 0.000 0.577 429 S N 6.963 122.685 115.700 0.038 0.000 2.693 429 S HA 0.397 4.867 4.470 0.000 0.000 0.276 429 S C -2.176 172.414 174.600 -0.017 0.000 1.192 429 S CA -0.995 57.205 58.200 0.001 0.000 0.994 429 S CB 0.931 64.113 63.200 -0.030 0.000 1.012 429 S HN 0.449 nan 8.310 nan 0.000 0.550 430 P HA 0.109 nan 4.420 nan 0.000 0.262 430 P C 0.066 177.347 177.300 -0.032 0.000 1.182 430 P CA 0.607 63.697 63.100 -0.017 0.000 0.761 430 P CB -0.046 31.644 31.700 -0.016 0.000 0.795 431 M N -0.149 119.489 119.600 0.062 0.000 2.856 431 M HA -0.260 4.220 4.480 0.000 0.000 0.189 431 M C 0.077 176.520 176.300 0.239 0.000 0.612 431 M CA 0.602 56.000 55.300 0.163 0.000 0.673 431 M CB -2.675 30.048 32.600 0.205 0.000 2.440 431 M HN 0.348 nan 8.290 nan 0.000 0.437 432 C N -0.224 119.170 119.300 0.156 0.000 3.038 432 C HA 0.201 4.661 4.460 0.000 0.000 0.279 432 C C 0.926 176.095 174.990 0.299 0.000 1.276 432 C CA -0.381 58.776 59.018 0.233 0.000 1.697 432 C CB -0.302 27.464 27.740 0.044 0.000 2.032 432 C HN 0.443 nan 8.230 nan 0.000 0.636 433 D N 1.644 122.167 120.400 0.205 0.000 2.359 433 D HA 0.101 4.741 4.640 0.000 0.000 0.230 433 D C 1.069 177.281 176.300 -0.147 0.000 1.118 433 D CA 0.006 54.032 54.000 0.043 0.000 0.844 433 D CB 0.944 41.781 40.800 0.062 0.000 1.059 433 D HN 0.474 nan 8.370 nan 0.000 0.493 434 K N 3.110 123.168 120.400 -0.569 0.000 2.283 434 K HA -0.123 4.198 4.320 0.000 0.000 0.202 434 K C 0.894 177.180 176.600 -0.523 0.000 1.048 434 K CA 0.854 56.530 56.287 -1.018 0.000 0.948 434 K CB 0.004 31.792 32.500 -1.186 0.000 0.742 434 K HN 0.428 nan 8.250 nan 0.000 0.458 435 H N 1.259 120.219 119.070 -0.184 0.000 2.556 435 H HA 0.016 4.572 4.556 0.000 0.000 0.268 435 H C 1.014 176.309 175.328 -0.056 0.000 0.996 435 H CA 1.500 57.487 56.048 -0.101 0.000 1.157 435 H CB 0.447 30.170 29.762 -0.066 0.000 1.355 435 H HN 0.562 nan 8.280 nan 0.000 0.597 436 T N -3.319 111.261 114.554 0.042 0.000 3.328 436 T HA 0.469 4.820 4.350 0.000 0.000 0.305 436 T C 0.572 175.310 174.700 0.063 0.000 0.939 436 T CA -0.073 62.060 62.100 0.055 0.000 0.950 436 T CB -0.252 68.654 68.868 0.064 0.000 1.182 436 T HN 0.241 nan 8.240 nan 0.000 0.545 437 A N 0.971 123.826 122.820 0.059 0.000 2.477 437 A HA 0.641 4.961 4.320 0.000 0.000 0.246 437 A C 0.527 178.180 177.584 0.115 0.000 1.078 437 A CA -0.225 51.901 52.037 0.148 0.000 0.770 437 A CB 0.360 19.534 19.000 0.291 0.000 1.011 437 A HN 0.499 nan 8.150 nan 0.000 0.494 438 S N 2.687 118.457 115.700 0.116 0.000 2.112 438 S HA 0.311 4.782 4.470 0.000 0.000 0.151 438 S C 1.017 175.666 174.600 0.083 0.000 1.723 438 S CA -0.414 57.837 58.200 0.085 0.000 1.263 438 S CB -0.280 62.958 63.200 0.064 0.000 1.194 438 S HN 0.572 nan 8.310 nan 0.000 0.419 439 V N 3.244 123.216 119.914 0.097 0.000 2.231 439 V HA -0.238 3.882 4.120 0.000 0.000 0.250 439 V C 2.343 178.461 176.094 0.040 0.000 1.058 439 V CA 2.350 64.688 62.300 0.064 0.000 1.022 439 V CB -0.703 31.180 31.823 0.101 0.000 0.640 439 V HN 0.632 nan 8.190 nan 0.000 0.445 440 E N -0.015 120.256 120.200 0.119 0.000 2.077 440 E HA -0.192 4.158 4.350 0.000 0.000 0.193 440 E C 2.217 178.872 176.600 0.092 0.000 0.989 440 E CA 1.280 57.795 56.400 0.193 0.000 0.800 440 E CB -0.327 29.481 29.700 0.180 0.000 0.746 440 E HN 0.550 nan 8.360 nan 0.000 0.452 441 K N 0.157 120.598 120.400 0.068 0.000 2.025 441 K HA -0.031 4.289 4.320 0.000 0.000 0.207 441 K C 2.367 179.003 176.600 0.059 0.000 1.049 441 K CA 1.283 57.606 56.287 0.061 0.000 0.933 441 K CB -0.135 32.396 32.500 0.052 0.000 0.714 441 K HN -0.023 nan 8.250 nan 0.000 0.438 442 S N 1.065 116.792 115.700 0.045 0.000 2.359 442 S HA -0.166 4.304 4.470 0.000 0.000 0.224 442 S C 1.894 176.533 174.600 0.066 0.000 1.035 442 S CA 1.169 59.400 58.200 0.051 0.000 1.018 442 S CB -0.164 63.051 63.200 0.025 0.000 0.876 442 S HN 0.263 nan 8.310 nan 0.000 0.448 443 Q N 0.651 120.430 119.800 -0.034 0.000 2.096 443 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 443 Q C 2.434 178.515 176.000 0.134 0.000 0.982 443 Q CA 1.057 56.845 55.803 -0.026 0.000 0.850 443 Q CB -0.895 27.510 28.738 -0.555 0.000 0.901 443 Q HN 0.445 nan 8.270 nan 0.000 0.422 444 V N 0.215 120.190 119.914 0.102 0.000 2.407 444 V HA -0.181 3.940 4.120 0.000 0.000 0.248 444 V C 2.257 178.443 176.094 0.153 0.000 1.055 444 V CA 1.859 64.246 62.300 0.145 0.000 1.049 444 V CB -1.088 30.810 31.823 0.125 0.000 0.662 444 V HN 0.432 nan 8.190 nan 0.000 0.455 445 G N -0.877 108.019 108.800 0.160 0.000 2.394 445 G HA2 -0.269 3.691 3.960 0.000 0.000 0.215 445 G HA3 -0.269 3.691 3.960 0.000 0.000 0.215 445 G C 1.515 176.586 174.900 0.286 0.000 1.165 445 G CA 0.785 45.992 45.100 0.178 0.000 0.784 445 G HN 0.441 nan 8.290 nan 0.000 0.535 446 F N 1.751 121.777 119.950 0.126 0.000 2.091 446 F HA -0.069 4.458 4.527 0.000 0.000 0.299 446 F C 2.455 178.338 175.800 0.139 0.000 1.103 446 F CA 1.092 59.174 58.000 0.138 0.000 1.228 446 F CB -0.378 38.668 39.000 0.077 0.000 0.984 446 F HN 0.111 nan 8.300 nan 0.000 0.477 447 I N 0.012 120.626 120.570 0.073 0.000 2.179 447 I HA -0.295 3.875 4.170 0.000 0.000 0.242 447 I C 1.979 178.137 176.117 0.069 0.000 1.088 447 I CA 1.685 62.972 61.300 -0.020 0.000 1.357 447 I CB -0.604 37.450 38.000 0.089 0.000 1.051 447 I HN 0.063 nan 8.210 nan 0.000 0.409 448 D N -0.376 120.099 120.400 0.125 0.000 2.224 448 D HA -0.184 4.456 4.640 0.000 0.000 0.205 448 D C 1.817 178.253 176.300 0.227 0.000 0.965 448 D CA 1.157 55.247 54.000 0.149 0.000 0.852 448 D CB -0.057 40.814 40.800 0.118 0.000 0.947 448 D HN 0.356 nan 8.370 nan 0.000 0.494 449 Y N 0.131 120.474 120.300 0.071 0.000 2.436 449 Y HA 0.190 4.740 4.550 0.000 0.000 0.288 449 Y C 1.699 177.636 175.900 0.061 0.000 1.112 449 Y CA 0.782 58.932 58.100 0.083 0.000 1.220 449 Y CB 0.208 38.729 38.460 0.102 0.000 1.073 449 Y HN -0.144 nan 8.280 nan 0.000 0.552 450 I N -2.748 117.735 120.570 -0.146 0.000 3.669 450 I HA -0.034 4.136 4.170 0.000 0.000 0.255 450 I C 1.892 177.851 176.117 -0.263 0.000 1.144 450 I CA 0.536 61.618 61.300 -0.363 0.000 1.447 450 I CB -0.174 37.486 38.000 -0.568 0.000 1.622 450 I HN -0.248 nan 8.210 nan 0.000 0.435 451 V N 1.158 120.821 119.914 -0.417 0.000 2.231 451 V HA -0.366 3.754 4.120 0.000 0.000 0.248 451 V C 2.502 178.653 176.094 0.095 0.000 1.054 451 V CA 2.765 64.943 62.300 -0.202 0.000 1.015 451 V CB -1.034 30.576 31.823 -0.356 0.000 0.638 451 V HN 0.488 nan 8.190 nan 0.000 0.444 452 H N 1.230 120.308 119.070 0.014 0.000 2.319 452 H HA -0.107 4.449 4.556 0.000 0.000 0.299 452 H C -0.085 175.314 175.328 0.119 0.000 1.092 452 H CA 2.429 58.532 56.048 0.091 0.000 1.302 452 H CB -1.282 28.519 29.762 0.065 0.000 1.373 452 H HN 0.335 nan 8.280 nan 0.000 0.497 453 P HA -0.159 nan 4.420 nan 0.000 0.215 453 P C 1.692 178.989 177.300 -0.006 0.000 1.153 453 P CA 1.210 64.320 63.100 0.017 0.000 0.853 453 P CB -0.079 31.677 31.700 0.093 0.000 0.788 454 L N -1.598 119.647 121.223 0.037 0.000 1.994 454 L HA -0.066 4.274 4.340 0.000 0.000 0.208 454 L C 2.051 178.877 176.870 -0.074 0.000 1.071 454 L CA 1.809 56.639 54.840 -0.016 0.000 0.745 454 L CB -1.508 40.532 42.059 -0.032 0.000 0.892 454 L HN -0.044 nan 8.230 nan 0.000 0.431 455 W N 0.280 121.550 121.300 -0.050 0.000 2.425 455 W HA -0.121 4.539 4.660 0.000 0.000 0.277 455 W C 2.625 179.125 176.519 -0.030 0.000 1.231 455 W CA 1.340 58.673 57.345 -0.020 0.000 1.248 455 W CB -0.087 29.334 29.460 -0.066 0.000 1.117 455 W HN 0.327 nan 8.180 nan 0.000 0.568 456 E N -0.346 119.864 120.200 0.016 0.000 2.072 456 E HA -0.173 4.177 4.350 0.000 0.000 0.191 456 E C 1.843 178.444 176.600 0.001 0.000 0.985 456 E CA 1.871 58.220 56.400 -0.084 0.000 0.801 456 E CB -0.073 29.448 29.700 -0.298 0.000 0.750 456 E HN 0.104 nan 8.360 nan 0.000 0.452 457 T N 0.785 115.343 114.554 0.006 0.000 2.777 457 T HA -0.163 4.187 4.350 0.000 0.000 0.266 457 T C 1.282 175.996 174.700 0.023 0.000 1.040 457 T CA 1.017 63.118 62.100 0.003 0.000 1.141 457 T CB -0.439 68.426 68.868 -0.005 0.000 0.868 457 T HN 0.429 nan 8.240 nan 0.000 0.444 458 W N 2.252 123.483 121.300 -0.116 0.000 2.358 458 W HA -0.085 4.575 4.660 0.000 0.000 0.303 458 W C 2.455 178.947 176.519 -0.045 0.000 1.208 458 W CA 1.218 58.486 57.345 -0.127 0.000 1.274 458 W CB -0.526 28.763 29.460 -0.286 0.000 1.138 458 W HN 0.301 nan 8.180 nan 0.000 0.515 459 A N 0.453 123.367 122.820 0.156 0.000 1.972 459 A HA -0.258 4.062 4.320 0.000 0.000 0.219 459 A C 1.606 179.148 177.584 -0.070 0.000 1.169 459 A CA 2.264 54.344 52.037 0.071 0.000 0.635 459 A CB -1.094 17.986 19.000 0.133 0.000 0.810 459 A HN 0.326 nan 8.150 nan 0.000 0.446 460 D N -0.876 119.479 120.400 -0.075 0.000 2.097 460 D HA -0.111 4.530 4.640 0.000 0.000 0.195 460 D C 1.805 178.007 176.300 -0.162 0.000 0.989 460 D CA 1.127 55.071 54.000 -0.093 0.000 0.827 460 D CB -0.112 40.647 40.800 -0.068 0.000 0.966 460 D HN 0.301 nan 8.370 nan 0.000 0.456 461 L N 0.200 121.268 121.223 -0.258 0.000 2.017 461 L HA -0.078 4.262 4.340 0.000 0.000 0.208 461 L C 1.950 178.594 176.870 -0.376 0.000 1.073 461 L CA 1.342 55.977 54.840 -0.341 0.000 0.745 461 L CB -0.371 41.395 42.059 -0.488 0.000 0.894 461 L HN 0.144 nan 8.230 nan 0.000 0.432 462 V N -2.137 117.484 119.914 -0.488 0.000 3.633 462 V HA 0.094 4.214 4.120 0.000 0.000 0.283 462 V C 1.033 177.015 176.094 -0.187 0.000 1.305 462 V CA -0.248 61.836 62.300 -0.359 0.000 1.153 462 V CB -1.429 30.142 31.823 -0.419 0.000 0.950 462 V HN 0.541 nan 8.190 nan 0.000 0.432 463 Q N 3.065 122.770 119.800 -0.157 0.000 2.485 463 Q HA -0.032 4.308 4.340 0.000 0.000 0.348 463 Q C -1.479 174.478 176.000 -0.072 0.000 1.097 463 Q CA 0.203 55.952 55.803 -0.090 0.000 1.079 463 Q CB 0.832 29.522 28.738 -0.080 0.000 1.108 463 Q HN 0.516 nan 8.270 nan 0.000 0.400 464 P HA 0.129 nan 4.420 nan 0.000 0.262 464 P C -0.676 176.608 177.300 -0.026 0.000 1.651 464 P CA -0.194 62.887 63.100 -0.033 0.000 1.119 464 P CB 0.516 32.202 31.700 -0.023 0.000 1.552 465 D N 1.301 121.682 120.400 -0.031 0.000 2.218 465 D HA -0.086 4.554 4.640 0.000 0.000 0.204 465 D C 1.559 177.855 176.300 -0.006 0.000 0.976 465 D CA 1.122 55.113 54.000 -0.016 0.000 0.853 465 D CB -0.124 40.672 40.800 -0.006 0.000 0.939 465 D HN 0.256 nan 8.370 nan 0.000 0.481 466 A N 0.328 123.163 122.820 0.026 0.000 2.460 466 A HA 0.067 4.387 4.320 0.000 0.000 0.258 466 A C 1.782 179.367 177.584 0.001 0.000 1.300 466 A CA -0.091 51.973 52.037 0.045 0.000 0.913 466 A CB 0.200 19.355 19.000 0.259 0.000 1.031 466 A HN -0.077 nan 8.150 nan 0.000 0.512 467 Q N 1.101 120.895 119.800 -0.010 0.000 2.061 467 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 467 Q C 0.977 176.961 176.000 -0.027 0.000 0.984 467 Q CA 2.402 58.200 55.803 -0.007 0.000 0.846 467 Q CB -0.231 28.504 28.738 -0.004 0.000 0.902 467 Q HN 0.580 nan 8.270 nan 0.000 0.421 468 D N -0.476 119.893 120.400 -0.052 0.000 2.178 468 D HA -0.112 4.528 4.640 0.000 0.000 0.201 468 D C 1.798 178.037 176.300 -0.103 0.000 0.980 468 D CA 0.927 54.892 54.000 -0.060 0.000 0.842 468 D CB -0.101 40.665 40.800 -0.058 0.000 0.948 468 D HN 0.364 nan 8.370 nan 0.000 0.472 469 I N -0.027 120.425 120.570 -0.197 0.000 2.315 469 I HA -0.214 3.956 4.170 0.000 0.000 0.248 469 I C 2.094 178.083 176.117 -0.213 0.000 1.117 469 I CA 0.343 61.450 61.300 -0.322 0.000 1.404 469 I CB 0.055 37.687 38.000 -0.613 0.000 1.071 469 I HN -0.001 nan 8.210 nan 0.000 0.419 470 L N 0.648 121.812 121.223 -0.099 0.000 2.027 470 L HA -0.237 4.103 4.340 0.000 0.000 0.206 470 L C 2.034 178.916 176.870 0.020 0.000 1.074 470 L CA 1.933 56.770 54.840 -0.004 0.000 0.745 470 L CB -0.822 41.270 42.059 0.055 0.000 0.898 470 L HN 0.199 nan 8.230 nan 0.000 0.433 471 D N -1.350 119.055 120.400 0.008 0.000 2.104 471 D HA -0.175 4.465 4.640 0.000 0.000 0.194 471 D C 2.051 178.366 176.300 0.026 0.000 0.994 471 D CA 1.873 55.887 54.000 0.024 0.000 0.830 471 D CB -0.298 40.511 40.800 0.016 0.000 0.959 471 D HN 0.301 nan 8.370 nan 0.000 0.452 472 T N 1.201 115.757 114.554 0.003 0.000 2.788 472 T HA -0.122 4.228 4.350 0.000 0.000 0.268 472 T C 1.905 176.619 174.700 0.024 0.000 1.044 472 T CA 0.438 62.549 62.100 0.019 0.000 1.139 472 T CB -0.290 68.587 68.868 0.016 0.000 0.867 472 T HN 0.026 nan 8.240 nan 0.000 0.454 473 L N 1.604 122.815 121.223 -0.020 0.000 2.046 473 L HA -0.042 4.298 4.340 0.000 0.000 0.208 473 L C 2.387 179.303 176.870 0.076 0.000 1.077 473 L CA 1.917 56.750 54.840 -0.012 0.000 0.747 473 L CB -0.684 41.344 42.059 -0.052 0.000 0.896 473 L HN 0.119 nan 8.230 nan 0.000 0.432 474 E N -0.244 120.003 120.200 0.079 0.000 2.077 474 E HA -0.219 4.131 4.350 0.000 0.000 0.193 474 E C 1.803 178.469 176.600 0.109 0.000 0.989 474 E CA 1.771 58.220 56.400 0.081 0.000 0.800 474 E CB -0.267 29.473 29.700 0.065 0.000 0.746 474 E HN 0.566 nan 8.360 nan 0.000 0.452 475 D N 0.054 120.521 120.400 0.111 0.000 2.097 475 D HA -0.128 4.512 4.640 0.000 0.000 0.195 475 D C 1.590 178.021 176.300 0.219 0.000 0.989 475 D CA 1.006 55.089 54.000 0.138 0.000 0.827 475 D CB -0.503 40.359 40.800 0.104 0.000 0.966 475 D HN 0.209 nan 8.370 nan 0.000 0.456 476 N N 0.902 119.747 118.700 0.242 0.000 2.166 476 N HA -0.151 4.589 4.740 0.000 0.000 0.186 476 N C 1.785 177.613 175.510 0.531 0.000 1.019 476 N CA 0.467 53.760 53.050 0.405 0.000 0.856 476 N CB -0.230 38.551 38.487 0.490 0.000 0.993 476 N HN 0.278 nan 8.380 nan 0.000 0.426 477 R N 1.123 121.845 120.500 0.371 0.000 2.070 477 R HA -0.037 4.303 4.340 0.000 0.000 0.233 477 R C 1.248 177.728 176.300 0.299 0.000 1.137 477 R CA 1.350 57.648 56.100 0.330 0.000 0.945 477 R CB -0.075 30.334 30.300 0.181 0.000 0.845 477 R HN 0.190 nan 8.270 nan 0.000 0.430 478 N N -0.163 118.673 118.700 0.227 0.000 2.309 478 N HA -0.189 4.551 4.740 0.000 0.000 0.182 478 N C 1.258 176.875 175.510 0.178 0.000 1.018 478 N CA 1.138 54.288 53.050 0.166 0.000 0.876 478 N CB -0.418 38.141 38.487 0.120 0.000 0.972 478 N HN 0.401 nan 8.380 nan 0.000 0.434 479 W N 1.024 122.371 121.300 0.078 0.000 2.379 479 W HA -0.125 4.536 4.660 0.000 0.000 0.307 479 W C 1.756 178.253 176.519 -0.036 0.000 1.200 479 W CA 1.089 58.430 57.345 -0.007 0.000 1.297 479 W CB -0.570 28.853 29.460 -0.061 0.000 1.140 479 W HN -0.029 nan 8.180 nan 0.000 0.507 480 Y N 0.657 121.095 120.300 0.230 0.000 2.293 480 Y HA -0.259 4.291 4.550 0.000 0.000 0.291 480 Y C 2.665 178.508 175.900 -0.096 0.000 1.137 480 Y CA 2.219 60.334 58.100 0.025 0.000 1.202 480 Y CB -1.045 37.537 38.460 0.203 0.000 0.990 480 Y HN 0.071 nan 8.280 nan 0.000 0.537 481 Q N 0.451 120.327 119.800 0.127 0.000 2.079 481 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 481 Q C 2.213 178.182 176.000 -0.052 0.000 0.974 481 Q CA 2.151 57.984 55.803 0.051 0.000 0.840 481 Q CB -0.558 28.219 28.738 0.066 0.000 0.898 481 Q HN 0.362 nan 8.270 nan 0.000 0.430 482 S N -1.256 114.366 115.700 -0.130 0.000 2.603 482 S HA 0.014 4.484 4.470 0.000 0.000 0.229 482 S C 1.333 175.751 174.600 -0.304 0.000 0.972 482 S CA 0.461 58.546 58.200 -0.192 0.000 0.935 482 S CB -0.040 63.043 63.200 -0.196 0.000 0.769 482 S HN 0.322 nan 8.310 nan 0.000 0.536 483 M N 0.988 120.355 119.600 -0.388 0.000 2.371 483 M HA 0.464 4.944 4.480 0.000 0.000 0.246 483 M C 0.024 176.204 176.300 -0.201 0.000 1.103 483 M CA -0.144 54.900 55.300 -0.427 0.000 1.010 483 M CB -0.438 31.698 32.600 -0.773 0.000 1.457 483 M HN 0.314 nan 8.290 nan 0.000 0.486 484 I N 1.509 122.009 120.570 -0.116 0.000 2.519 484 I HA 0.149 4.319 4.170 0.000 0.000 0.287 484 I C -1.722 174.364 176.117 -0.052 0.000 1.047 484 I CA -1.627 59.644 61.300 -0.048 0.000 1.381 484 I CB 0.344 38.336 38.000 -0.014 0.000 1.417 484 I HN -0.044 nan 8.210 nan 0.000 0.540 485 P HA 0.134 nan 4.420 nan 0.000 0.271 485 P C -0.613 176.672 177.300 -0.024 0.000 1.233 485 P CA -0.095 62.987 63.100 -0.031 0.000 0.789 485 P CB 0.398 32.087 31.700 -0.018 0.000 0.951 486 Q N 0.000 119.786 119.800 -0.024 0.000 2.315 486 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 486 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 486 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 486 Q HN 0.000 nan 8.270 nan 0.000 0.481