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 2hod_1_B DATA FIRST_RESID 151 DATA SEQUENCE LYIDETVNSN IPTNLRVLRS ILENLRSKIQ KLESDVSAQM EYCRTPCTVS DATA SEQUENCE cNIPVVSGKE cEEIIRKGGE TSEMYLIQPD SSVKPYRVYc DMNTENGGWT DATA SEQUENCE VIQNRQDGSV DFGRKWDPYK QGFGNVATNT DGKNYcGLPG EYWLGNDKIS DATA SEQUENCE QLTRMGPTEL LIEMEDWKGD KVKAHYGGFT VQNEANKYQI SVNKYRGTAG DATA SEQUENCE NALMDGASQL MGENRTMTIH NGMFFSTYDR DNDGWLTSDP RKQcSKEDGG DATA SEQUENCE GWWYNRcHAA NPNGRYYWGG QYTWDMAKHG TDDGVVWMNW KGSWYSMRKM DATA SEQUENCE SMKIRPF 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 151 L HA 0.000 nan 4.340 nan 0.000 0.249 151 L C 0.000 176.838 176.870 -0.053 0.000 1.165 151 L CA 0.000 54.842 54.840 0.003 0.000 0.813 151 L CB 0.000 42.139 42.059 0.133 0.000 0.961 152 Y N 0.908 121.206 120.300 -0.003 0.000 2.616 152 Y HA 0.176 4.732 4.550 0.009 0.000 0.296 152 Y C 1.914 177.812 175.900 -0.003 0.000 1.154 152 Y CA 1.122 59.220 58.100 -0.003 0.000 1.325 152 Y CB -1.044 37.415 38.460 -0.003 0.000 1.007 152 Y HN 0.307 nan 8.280 nan 0.000 0.542 153 I N 1.340 121.233 120.570 -1.129 0.000 3.055 153 I HA -0.238 3.938 4.170 0.010 0.000 0.277 153 I C -0.528 175.393 176.117 -0.327 0.000 1.306 153 I CA 1.171 61.998 61.300 -0.789 0.000 1.426 153 I CB -0.440 37.268 38.000 -0.487 0.000 1.081 153 I HN 0.226 nan 8.210 nan 0.000 0.502 154 D N 1.709 121.981 120.400 -0.214 0.000 2.522 154 D HA 0.161 4.807 4.640 0.010 0.000 0.218 154 D C 0.682 176.963 176.300 -0.033 0.000 1.149 154 D CA 0.121 54.066 54.000 -0.091 0.000 0.981 154 D CB 0.560 41.324 40.800 -0.059 0.000 1.041 154 D HN 0.576 nan 8.370 nan 0.000 0.518 155 E N -2.243 117.941 120.200 -0.027 0.000 2.209 155 E HA -0.103 4.253 4.350 0.010 0.000 0.192 155 E C 1.301 177.903 176.600 0.003 0.000 0.979 155 E CA -0.102 56.306 56.400 0.014 0.000 1.419 155 E CB -0.575 29.166 29.700 0.069 0.000 3.128 155 E HN 0.119 nan 8.360 nan 0.000 0.975 156 T N -0.241 114.301 114.554 -0.020 0.000 3.098 156 T HA -0.075 4.281 4.350 0.010 0.000 0.266 156 T C 1.782 176.472 174.700 -0.017 0.000 1.145 156 T CA 1.039 63.128 62.100 -0.018 0.000 1.092 156 T CB -0.388 68.457 68.868 -0.038 0.000 0.908 156 T HN 0.290 nan 8.240 nan 0.000 0.526 157 V N -1.339 118.564 119.914 -0.018 0.000 3.235 157 V HA 0.298 4.424 4.120 0.010 0.000 0.259 157 V C 1.409 177.499 176.094 -0.007 0.000 1.133 157 V CA 0.819 63.110 62.300 -0.015 0.000 1.128 157 V CB -0.828 30.984 31.823 -0.019 0.000 0.757 157 V HN 0.538 nan 8.190 nan 0.000 0.469 158 N N -0.673 118.026 118.700 -0.001 0.000 2.143 158 N HA 0.203 4.949 4.740 0.010 0.000 0.222 158 N C 1.271 176.785 175.510 0.007 0.000 1.264 158 N CA 0.685 53.737 53.050 0.003 0.000 0.897 158 N CB 1.225 39.716 38.487 0.007 0.000 1.092 158 N HN 0.417 nan 8.380 nan 0.000 0.516 159 S N -0.050 115.655 115.700 0.008 0.000 3.624 159 S HA 0.160 4.636 4.470 0.010 0.000 0.244 159 S C 1.166 175.771 174.600 0.008 0.000 1.115 159 S CA -0.108 58.099 58.200 0.011 0.000 0.820 159 S CB -0.092 63.120 63.200 0.021 0.000 0.964 159 S HN 0.060 nan 8.310 nan 0.000 0.508 160 N N 2.048 120.752 118.700 0.008 0.000 2.084 160 N HA 0.050 4.796 4.740 0.010 0.000 0.190 160 N C 1.752 177.261 175.510 -0.000 0.000 1.030 160 N CA 1.405 54.458 53.050 0.005 0.000 0.849 160 N CB -0.456 38.033 38.487 0.002 0.000 1.012 160 N HN 0.448 nan 8.380 nan 0.000 0.423 161 I N 1.338 121.906 120.570 -0.003 0.000 2.163 161 I HA -0.171 4.005 4.170 0.010 0.000 0.243 161 I C -1.107 175.008 176.117 -0.003 0.000 1.085 161 I CA 0.899 62.196 61.300 -0.005 0.000 1.347 161 I CB -0.921 37.075 38.000 -0.007 0.000 1.044 161 I HN -0.004 nan 8.210 nan 0.000 0.408 162 P HA -0.057 nan 4.420 nan 0.000 0.311 162 P C -0.140 177.160 177.300 -0.001 0.000 1.543 162 P CA 1.184 64.284 63.100 -0.001 0.000 0.766 162 P CB -0.210 31.491 31.700 0.001 0.000 1.711 163 T N -3.824 110.729 114.554 -0.002 0.000 3.732 163 T HA 0.122 4.478 4.350 0.010 0.000 0.317 163 T C 0.646 175.344 174.700 -0.003 0.000 0.896 163 T CA -0.151 61.947 62.100 -0.002 0.000 0.976 163 T CB -0.077 68.791 68.868 -0.001 0.000 1.195 163 T HN 0.022 nan 8.240 nan 0.000 0.594 164 N N 1.105 119.803 118.700 -0.004 0.000 2.830 164 N HA 0.372 5.117 4.740 0.010 0.000 0.232 164 N C 1.268 176.775 175.510 -0.005 0.000 1.062 164 N CA 0.063 53.110 53.050 -0.005 0.000 1.204 164 N CB -0.076 38.407 38.487 -0.006 0.000 1.589 164 N HN 0.103 nan 8.380 nan 0.000 0.604 165 L N 1.984 123.204 121.223 -0.005 0.000 2.642 165 L HA -0.006 4.340 4.340 0.010 0.000 0.236 165 L C 0.939 177.806 176.870 -0.005 0.000 1.169 165 L CA 0.518 55.354 54.840 -0.006 0.000 0.851 165 L CB -0.323 41.733 42.059 -0.005 0.000 0.968 165 L HN 0.181 nan 8.230 nan 0.000 0.453 166 R N -0.156 120.341 120.500 -0.005 0.000 2.334 166 R HA 0.073 4.419 4.340 0.010 0.000 0.216 166 R C 1.320 177.617 176.300 -0.006 0.000 0.905 166 R CA 0.826 56.923 56.100 -0.005 0.000 1.064 166 R CB -0.423 29.875 30.300 -0.004 0.000 1.046 166 R HN 0.424 nan 8.270 nan 0.000 0.508 167 V N -3.311 116.600 119.914 -0.006 0.000 3.245 167 V HA 0.178 4.304 4.120 0.010 0.000 0.246 167 V C 1.448 177.538 176.094 -0.008 0.000 1.487 167 V CA -0.119 62.176 62.300 -0.007 0.000 1.154 167 V CB -0.240 31.578 31.823 -0.008 0.000 0.971 167 V HN 0.015 nan 8.190 nan 0.000 0.443 168 L N 0.810 122.029 121.223 -0.007 0.000 2.456 168 L HA 0.201 4.547 4.340 0.010 0.000 0.224 168 L C 2.415 179.281 176.870 -0.007 0.000 1.148 168 L CA 2.245 57.081 54.840 -0.007 0.000 0.825 168 L CB -0.277 41.778 42.059 -0.007 0.000 0.937 168 L HN 0.495 nan 8.230 nan 0.000 0.450 169 R N -1.913 118.583 120.500 -0.007 0.000 2.084 169 R HA 0.051 4.397 4.340 0.010 0.000 0.209 169 R C 2.399 178.694 176.300 -0.007 0.000 1.173 169 R CA 1.114 57.210 56.100 -0.006 0.000 1.053 169 R CB -0.590 29.707 30.300 -0.006 0.000 0.948 169 R HN 0.264 nan 8.270 nan 0.000 0.460 170 S N 0.972 116.668 115.700 -0.007 0.000 2.492 170 S HA -0.235 4.241 4.470 0.010 0.000 0.234 170 S C 2.018 176.613 174.600 -0.009 0.000 1.050 170 S CA 2.289 60.484 58.200 -0.008 0.000 1.203 170 S CB -0.719 62.476 63.200 -0.008 0.000 1.161 170 S HN 0.440 nan 8.310 nan 0.000 0.417 171 I N -0.024 120.540 120.570 -0.010 0.000 2.423 171 I HA -0.060 4.116 4.170 0.010 0.000 0.254 171 I C 2.133 178.243 176.117 -0.011 0.000 1.151 171 I CA 1.453 62.746 61.300 -0.012 0.000 1.421 171 I CB -0.457 37.535 38.000 -0.013 0.000 1.079 171 I HN 0.377 nan 8.210 nan 0.000 0.431 172 L N 0.950 122.168 121.223 -0.010 0.000 2.551 172 L HA 0.013 4.359 4.340 0.010 0.000 0.228 172 L C 1.908 178.773 176.870 -0.008 0.000 1.153 172 L CA 1.534 56.368 54.840 -0.009 0.000 0.851 172 L CB -0.965 41.089 42.059 -0.008 0.000 0.959 172 L HN 0.354 nan 8.230 nan 0.000 0.451 173 E N -0.568 119.627 120.200 -0.009 0.000 2.152 173 E HA 0.047 4.403 4.350 0.010 0.000 0.195 173 E C 1.422 178.016 176.600 -0.009 0.000 0.934 173 E CA 0.567 56.962 56.400 -0.008 0.000 0.869 173 E CB 0.050 29.745 29.700 -0.007 0.000 0.842 173 E HN 0.459 nan 8.360 nan 0.000 0.472 174 N N 0.748 119.442 118.700 -0.010 0.000 2.617 174 N HA -0.050 4.696 4.740 0.010 0.000 0.198 174 N C 0.763 176.265 175.510 -0.013 0.000 1.317 174 N CA 0.151 53.194 53.050 -0.011 0.000 0.892 174 N CB 0.305 38.785 38.487 -0.012 0.000 1.041 174 N HN 0.116 nan 8.380 nan 0.000 0.450 175 L N -0.759 120.457 121.223 -0.012 0.000 3.227 175 L HA 0.277 4.623 4.340 0.010 0.000 0.287 175 L C 1.603 178.467 176.870 -0.011 0.000 1.161 175 L CA 0.475 55.307 54.840 -0.013 0.000 1.048 175 L CB -0.124 41.926 42.059 -0.014 0.000 1.541 175 L HN -0.019 nan 8.230 nan 0.000 0.590 176 R N 0.194 120.688 120.500 -0.010 0.000 2.115 176 R HA 0.035 4.381 4.340 0.010 0.000 0.226 176 R C 1.474 177.769 176.300 -0.008 0.000 1.100 176 R CA 1.750 57.845 56.100 -0.008 0.000 0.980 176 R CB -0.157 30.138 30.300 -0.007 0.000 0.875 176 R HN 0.222 nan 8.270 nan 0.000 0.445 177 S N 0.147 115.841 115.700 -0.009 0.000 2.660 177 S HA 0.097 4.572 4.470 0.010 0.000 0.223 177 S C 0.767 175.361 174.600 -0.010 0.000 0.963 177 S CA 0.242 58.437 58.200 -0.009 0.000 0.932 177 S CB 0.107 63.301 63.200 -0.009 0.000 0.775 177 S HN 0.286 nan 8.310 nan 0.000 0.531 178 K N 1.000 121.394 120.400 -0.011 0.000 2.240 178 K HA 0.292 4.618 4.320 0.010 0.000 0.202 178 K C 1.409 178.003 176.600 -0.010 0.000 1.053 178 K CA 0.474 56.754 56.287 -0.012 0.000 0.973 178 K CB -0.392 32.099 32.500 -0.014 0.000 0.924 178 K HN 0.353 nan 8.250 nan 0.000 0.477 179 I N 2.342 122.907 120.570 -0.008 0.000 3.294 179 I HA -0.213 3.963 4.170 0.010 0.000 0.287 179 I C 1.898 178.012 176.117 -0.006 0.000 1.328 179 I CA 0.738 62.034 61.300 -0.007 0.000 1.375 179 I CB -0.207 37.790 38.000 -0.006 0.000 1.045 179 I HN 0.103 nan 8.210 nan 0.000 0.522 180 Q N 0.725 120.521 119.800 -0.007 0.000 2.339 180 Q HA 0.039 4.385 4.340 0.010 0.000 0.193 180 Q C 1.983 177.980 176.000 -0.006 0.000 0.998 180 Q CA 0.392 56.191 55.803 -0.006 0.000 0.847 180 Q CB -0.675 28.060 28.738 -0.006 0.000 0.988 180 Q HN 0.286 nan 8.270 nan 0.000 0.558 181 K N 1.255 121.651 120.400 -0.007 0.000 2.001 181 K HA -0.150 4.176 4.320 0.010 0.000 0.223 181 K C 1.573 178.169 176.600 -0.007 0.000 1.055 181 K CA 1.524 57.807 56.287 -0.007 0.000 0.965 181 K CB -0.512 31.981 32.500 -0.011 0.000 0.730 181 K HN 0.106 nan 8.250 nan 0.000 0.449 182 L N 1.268 122.486 121.223 -0.009 0.000 3.301 182 L HA -0.029 4.317 4.340 0.010 0.000 0.269 182 L C 1.563 178.431 176.870 -0.004 0.000 1.240 182 L CA 0.353 55.188 54.840 -0.008 0.000 1.038 182 L CB -0.543 41.510 42.059 -0.010 0.000 1.406 182 L HN 0.513 nan 8.230 nan 0.000 0.409 183 E N -0.657 119.541 120.200 -0.003 0.000 2.655 183 E HA -0.048 4.308 4.350 0.010 0.000 0.212 183 E C 1.213 177.812 176.600 -0.001 0.000 0.927 183 E CA 0.933 57.332 56.400 -0.002 0.000 1.406 183 E CB 0.241 29.939 29.700 -0.003 0.000 1.385 183 E HN 0.334 nan 8.360 nan 0.000 0.748 184 S N 0.135 115.835 115.700 -0.000 0.000 2.591 184 S HA 0.059 4.535 4.470 0.010 0.000 0.235 184 S C 1.303 175.907 174.600 0.007 0.000 1.074 184 S CA 0.681 58.882 58.200 0.002 0.000 0.925 184 S CB -0.173 63.028 63.200 0.002 0.000 0.818 184 S HN -0.031 nan 8.310 nan 0.000 0.535 185 D N 1.592 121.996 120.400 0.007 0.000 2.315 185 D HA -0.047 4.599 4.640 0.010 0.000 0.211 185 D C 1.729 178.038 176.300 0.015 0.000 0.977 185 D CA 0.664 54.671 54.000 0.012 0.000 0.894 185 D CB -0.322 40.478 40.800 0.001 0.000 0.910 185 D HN 0.323 nan 8.370 nan 0.000 0.490 186 V N -0.280 119.639 119.914 0.009 0.000 2.878 186 V HA -0.096 4.029 4.120 0.010 0.000 0.250 186 V C 1.945 178.045 176.094 0.011 0.000 1.075 186 V CA 1.229 63.535 62.300 0.010 0.000 1.096 186 V CB 0.102 31.928 31.823 0.006 0.000 0.724 186 V HN 0.122 nan 8.190 nan 0.000 0.467 187 S N 0.485 116.189 115.700 0.007 0.000 2.446 187 S HA 0.173 4.649 4.470 0.010 0.000 0.225 187 S C 1.338 175.940 174.600 0.003 0.000 1.016 187 S CA 0.717 58.916 58.200 -0.000 0.000 0.943 187 S CB -0.004 63.193 63.200 -0.006 0.000 0.786 187 S HN 0.563 nan 8.310 nan 0.000 0.508 188 A N 1.137 123.971 122.820 0.023 0.000 3.215 188 A HA 0.565 4.891 4.320 0.010 0.000 0.269 188 A C 0.765 178.412 177.584 0.105 0.000 1.517 188 A CA -0.188 51.885 52.037 0.060 0.000 1.221 188 A CB -0.051 18.988 19.000 0.065 0.000 1.160 188 A HN 0.165 nan 8.150 nan 0.000 0.620 189 Q N -0.602 119.258 119.800 0.100 0.000 1.291 189 Q HA -0.069 4.277 4.340 0.010 0.000 0.122 189 Q C 0.888 176.935 176.000 0.078 0.000 0.633 189 Q CA 0.359 56.232 55.803 0.116 0.000 0.586 189 Q CB -0.559 28.219 28.738 0.068 0.000 1.020 189 Q HN 0.647 nan 8.270 nan 0.000 0.321 190 M N 0.918 120.543 119.600 0.042 0.000 2.435 190 M HA 0.053 4.539 4.480 0.010 0.000 0.265 190 M C 1.627 177.928 176.300 0.002 0.000 1.104 190 M CA 1.887 57.198 55.300 0.020 0.000 1.140 190 M CB 0.093 32.697 32.600 0.007 0.000 1.372 190 M HN 0.186 nan 8.290 nan 0.000 0.456 191 E N 0.247 120.434 120.200 -0.021 0.000 2.005 191 E HA -0.182 4.173 4.350 0.010 0.000 0.191 191 E C 0.628 177.162 176.600 -0.110 0.000 0.987 191 E CA 1.653 57.988 56.400 -0.109 0.000 0.814 191 E CB -0.803 28.777 29.700 -0.199 0.000 0.772 191 E HN 0.452 nan 8.360 nan 0.000 0.453 192 Y N -0.316 119.984 120.300 -0.001 0.000 2.715 192 Y HA 0.064 4.621 4.550 0.011 0.000 0.368 192 Y C 0.859 176.760 175.900 0.001 0.000 1.125 192 Y CA 0.109 58.208 58.100 -0.000 0.000 1.447 192 Y CB -0.309 38.150 38.460 -0.001 0.000 1.438 192 Y HN 0.246 nan 8.280 nan 0.000 0.472 193 C N -1.902 117.458 119.300 0.099 0.000 3.931 193 C HA 0.168 4.634 4.460 0.010 0.000 0.378 193 C C 2.591 177.602 174.990 0.035 0.000 1.554 193 C CA -0.372 58.685 59.018 0.065 0.000 1.926 193 C CB -0.204 27.563 27.740 0.045 0.000 2.837 193 C HN 0.569 nan 8.230 nan 0.000 0.701 194 R N 2.278 122.786 120.500 0.014 0.000 2.120 194 R HA -0.063 4.283 4.340 0.010 0.000 0.234 194 R C 0.645 176.953 176.300 0.013 0.000 1.123 194 R CA 1.881 57.980 56.100 -0.002 0.000 0.975 194 R CB -0.355 29.924 30.300 -0.034 0.000 0.866 194 R HN 0.568 nan 8.270 nan 0.000 0.446 195 T N 0.966 115.540 114.554 0.034 0.000 2.853 195 T HA 0.434 4.790 4.350 0.010 0.000 0.317 195 T C -2.184 172.545 174.700 0.048 0.000 1.059 195 T CA -1.866 60.260 62.100 0.043 0.000 0.954 195 T CB 1.191 70.095 68.868 0.061 0.000 0.994 195 T HN 0.097 nan 8.240 nan 0.000 0.479 196 P HA 0.130 nan 4.420 nan 0.000 0.270 196 P C 0.369 177.687 177.300 0.030 0.000 1.221 196 P CA -0.435 62.683 63.100 0.029 0.000 0.788 196 P CB 0.302 32.014 31.700 0.021 0.000 0.904 197 C N -0.266 119.049 119.300 0.025 0.000 2.382 197 C HA 0.863 5.329 4.460 0.010 0.000 0.363 197 C C 0.641 175.642 174.990 0.017 0.000 1.213 197 C CA -0.165 58.866 59.018 0.022 0.000 2.363 197 C CB 0.570 28.322 27.740 0.019 0.000 2.397 197 C HN 0.810 nan 8.230 nan 0.000 0.573 198 T N -0.758 113.805 114.554 0.016 0.000 2.838 198 T HA 0.866 5.222 4.350 0.010 0.000 0.292 198 T C -0.324 174.384 174.700 0.012 0.000 1.113 198 T CA 0.059 62.167 62.100 0.013 0.000 1.008 198 T CB 1.026 69.902 68.868 0.014 0.000 1.259 198 T HN 2.247 nan 8.240 nan 0.000 0.520 199 V N -3.134 116.787 119.914 0.011 0.000 3.121 199 V HA 0.931 5.057 4.120 0.010 0.000 0.308 199 V C -1.112 174.989 176.094 0.013 0.000 1.492 199 V CA -1.053 61.255 62.300 0.013 0.000 1.034 199 V CB 1.445 33.274 31.823 0.011 0.000 1.066 199 V HN 1.108 nan 8.190 nan 0.000 0.472 200 S N -0.317 115.393 115.700 0.017 0.000 2.592 200 S HA 0.264 4.739 4.470 0.010 0.000 0.151 200 S C -0.669 173.946 174.600 0.025 0.000 1.280 200 S CA -0.331 57.879 58.200 0.017 0.000 1.187 200 S CB 0.509 63.719 63.200 0.017 0.000 1.471 200 S HN 0.919 nan 8.310 nan 0.000 0.409 201 c N 3.607 122.217 118.600 0.018 0.000 2.365 201 c HA 0.222 4.797 4.570 0.010 0.000 0.412 201 c C 0.902 175.001 174.090 0.016 0.000 1.023 201 c CA -1.251 55.093 56.329 0.025 0.000 1.287 201 c CB -2.064 40.449 42.510 0.006 0.000 1.675 201 c HN 0.615 nan 8.230 nan 0.000 0.520 202 N N 3.029 121.743 118.700 0.024 0.000 2.411 202 N HA 0.027 4.773 4.740 0.010 0.000 0.282 202 N C 0.215 175.717 175.510 -0.013 0.000 1.322 202 N CA 0.487 53.536 53.050 -0.002 0.000 0.943 202 N CB 0.446 38.924 38.487 -0.015 0.000 1.266 202 N HN 0.626 nan 8.380 nan 0.000 0.486 203 I N 3.962 124.517 120.570 -0.026 0.000 2.769 203 I HA -0.036 4.140 4.170 0.010 0.000 0.285 203 I C -1.453 174.625 176.117 -0.065 0.000 1.173 203 I CA -1.036 60.236 61.300 -0.046 0.000 1.389 203 I CB -0.448 37.530 38.000 -0.037 0.000 1.404 203 I HN 0.152 nan 8.210 nan 0.000 0.544 204 P HA 0.039 nan 4.420 nan 0.000 0.271 204 P C 1.035 178.294 177.300 -0.069 0.000 1.233 204 P CA -0.428 62.605 63.100 -0.113 0.000 0.789 204 P CB 0.736 32.317 31.700 -0.199 0.000 0.951 205 V N 0.906 120.792 119.914 -0.046 0.000 2.220 205 V HA -0.149 3.976 4.120 0.010 0.000 0.246 205 V C 1.441 177.543 176.094 0.014 0.000 1.049 205 V CA 1.324 63.614 62.300 -0.017 0.000 1.003 205 V CB -0.817 30.997 31.823 -0.015 0.000 0.634 205 V HN 0.446 nan 8.190 nan 0.000 0.444 206 V N 1.376 121.318 119.914 0.048 0.000 2.539 206 V HA 0.196 4.322 4.120 0.010 0.000 0.300 206 V C 0.362 176.547 176.094 0.152 0.000 1.019 206 V CA 1.242 63.604 62.300 0.102 0.000 1.160 206 V CB 0.562 32.485 31.823 0.167 0.000 0.901 206 V HN 0.585 nan 8.190 nan 0.000 0.481 207 S N 4.121 119.869 115.700 0.079 0.000 2.971 207 S HA 1.036 5.512 4.470 0.010 0.000 0.320 207 S C -0.192 174.410 174.600 0.004 0.000 1.111 207 S CA 0.054 58.290 58.200 0.060 0.000 0.870 207 S CB 1.800 65.010 63.200 0.017 0.000 1.331 207 S HN 1.808 nan 8.310 nan 0.000 0.635 208 G N 0.382 109.165 108.800 -0.029 0.000 2.320 208 G HA2 0.256 4.222 3.960 0.010 0.000 0.296 208 G HA3 0.256 4.222 3.960 0.010 0.000 0.296 208 G C -0.349 174.507 174.900 -0.074 0.000 1.306 208 G CA -0.056 45.012 45.100 -0.054 0.000 0.836 208 G HN 0.658 nan 8.290 nan 0.000 0.517 209 K N -0.305 120.051 120.400 -0.073 0.000 2.062 209 K HA 0.068 4.394 4.320 0.010 0.000 0.205 209 K C 0.602 177.144 176.600 -0.096 0.000 1.051 209 K CA 2.235 58.474 56.287 -0.079 0.000 0.941 209 K CB -0.021 32.444 32.500 -0.059 0.000 0.719 209 K HN 0.617 nan 8.250 nan 0.000 0.440 210 E N -2.881 117.269 120.200 -0.084 0.000 2.447 210 E HA 0.154 4.510 4.350 0.010 0.000 0.279 210 E C 0.325 176.872 176.600 -0.089 0.000 1.053 210 E CA -0.706 55.650 56.400 -0.073 0.000 0.840 210 E CB 0.154 29.833 29.700 -0.036 0.000 1.409 210 E HN -0.074 nan 8.360 nan 0.000 0.461 211 c N -0.003 118.548 118.600 -0.081 0.000 2.401 211 c HA -0.103 4.473 4.570 0.010 0.000 0.286 211 c C 2.141 176.125 174.090 -0.176 0.000 1.332 211 c CA 1.486 57.728 56.329 -0.146 0.000 1.795 211 c CB -1.039 41.416 42.510 -0.093 0.000 1.922 211 c HN 0.857 nan 8.230 nan 0.000 0.520 212 E N 1.564 121.679 120.200 -0.141 0.000 2.006 212 E HA -0.189 4.167 4.350 0.010 0.000 0.192 212 E C 2.066 178.582 176.600 -0.141 0.000 0.993 212 E CA 1.601 57.905 56.400 -0.160 0.000 0.808 212 E CB -0.509 29.111 29.700 -0.132 0.000 0.764 212 E HN 0.624 nan 8.360 nan 0.000 0.449 213 E N -0.231 119.903 120.200 -0.110 0.000 2.219 213 E HA -0.196 4.160 4.350 0.010 0.000 0.198 213 E C 1.824 178.359 176.600 -0.108 0.000 0.998 213 E CA 1.327 57.670 56.400 -0.094 0.000 0.818 213 E CB -0.212 29.445 29.700 -0.073 0.000 0.741 213 E HN 0.421 nan 8.360 nan 0.000 0.477 214 I N 0.231 120.712 120.570 -0.148 0.000 3.251 214 I HA -0.103 4.073 4.170 0.010 0.000 0.277 214 I C 2.017 177.999 176.117 -0.224 0.000 1.268 214 I CA 0.047 61.233 61.300 -0.190 0.000 1.449 214 I CB 0.142 37.971 38.000 -0.285 0.000 1.083 214 I HN 0.219 nan 8.210 nan 0.000 0.464 215 I N 0.279 120.727 120.570 -0.203 0.000 3.645 215 I HA 0.022 4.198 4.170 0.010 0.000 0.300 215 I C 1.882 177.927 176.117 -0.121 0.000 1.260 215 I CA 0.999 62.194 61.300 -0.175 0.000 1.365 215 I CB -0.233 37.658 38.000 -0.182 0.000 1.077 215 I HN -0.056 nan 8.210 nan 0.000 0.439 216 R N 0.460 120.892 120.500 -0.113 0.000 2.391 216 R HA 0.210 4.556 4.340 0.010 0.000 0.249 216 R C 0.531 176.791 176.300 -0.066 0.000 0.957 216 R CA 0.151 56.200 56.100 -0.086 0.000 1.093 216 R CB 0.106 30.355 30.300 -0.084 0.000 1.156 216 R HN 0.252 nan 8.270 nan 0.000 0.526 217 K N -1.015 119.346 120.400 -0.065 0.000 2.589 217 K HA 0.172 4.498 4.320 0.010 0.000 0.198 217 K C 0.370 176.956 176.600 -0.023 0.000 1.114 217 K CA 0.349 56.612 56.287 -0.041 0.000 1.070 217 K CB 1.902 34.380 32.500 -0.037 0.000 0.860 217 K HN 0.229 nan 8.250 nan 0.000 0.536 218 G N 0.883 109.665 108.800 -0.030 0.000 2.179 218 G HA2 -0.222 3.744 3.960 0.010 0.000 0.220 218 G HA3 -0.222 3.744 3.960 0.010 0.000 0.220 218 G C 0.408 175.315 174.900 0.012 0.000 0.990 218 G CA -0.311 44.785 45.100 -0.007 0.000 0.646 218 G HN 0.366 nan 8.290 nan 0.000 0.517 219 G N 1.009 109.794 108.800 -0.025 0.000 2.778 219 G HA2 0.479 4.445 3.960 0.010 0.000 0.287 219 G HA3 0.479 4.445 3.960 0.010 0.000 0.287 219 G C 0.773 175.647 174.900 -0.044 0.000 0.747 219 G CA 0.675 45.756 45.100 -0.032 0.000 1.961 219 G HN 0.845 nan 8.290 nan 0.000 0.539 220 E N 0.578 120.802 120.200 0.040 0.000 2.472 220 E HA 0.025 4.381 4.350 0.010 0.000 0.196 220 E C 0.881 177.522 176.600 0.070 0.000 1.033 220 E CA -0.015 56.403 56.400 0.031 0.000 0.886 220 E CB 0.160 29.877 29.700 0.027 0.000 0.944 220 E HN 0.377 nan 8.360 nan 0.000 0.492 221 T N -1.260 113.376 114.554 0.137 0.000 2.902 221 T HA 0.394 4.750 4.350 0.010 0.000 0.283 221 T C -0.115 174.684 174.700 0.166 0.000 1.009 221 T CA -0.880 61.310 62.100 0.150 0.000 1.051 221 T CB 1.877 70.862 68.868 0.196 0.000 0.999 221 T HN -0.038 nan 8.240 nan 0.000 0.474 222 S N 1.809 117.568 115.700 0.098 0.000 2.438 222 S HA 0.582 5.058 4.470 0.010 0.000 0.293 222 S C -0.546 173.991 174.600 -0.104 0.000 1.141 222 S CA -0.517 57.706 58.200 0.039 0.000 1.080 222 S CB -0.318 62.950 63.200 0.112 0.000 0.978 222 S HN 0.962 nan 8.310 nan 0.000 0.479 223 E N 3.567 123.558 120.200 -0.348 0.000 2.094 223 E HA 0.273 4.629 4.350 0.010 0.000 0.237 223 E C -1.159 175.076 176.600 -0.608 0.000 1.460 223 E CA -0.919 55.148 56.400 -0.555 0.000 0.965 223 E CB 0.153 29.554 29.700 -0.498 0.000 1.641 223 E HN 0.378 nan 8.360 nan 0.000 0.532 224 M N 1.965 121.360 119.600 -0.341 0.000 2.350 224 M HA 0.312 4.798 4.480 0.010 0.000 0.338 224 M C -1.534 174.622 176.300 -0.240 0.000 1.559 224 M CA 0.255 55.452 55.300 -0.172 0.000 1.217 224 M CB -1.107 31.450 32.600 -0.071 0.000 1.808 224 M HN 0.617 nan 8.290 nan 0.000 0.458 225 Y N 3.469 123.697 120.300 -0.121 0.000 2.679 225 Y HA 0.360 4.916 4.550 0.009 0.000 0.331 225 Y C 0.537 176.404 175.900 -0.055 0.000 1.183 225 Y CA -0.635 57.419 58.100 -0.077 0.000 1.290 225 Y CB 0.741 39.148 38.460 -0.089 0.000 1.489 225 Y HN 0.539 nan 8.280 nan 0.000 0.583 226 L N 2.047 123.345 121.223 0.125 0.000 3.184 226 L HA 0.389 4.735 4.340 0.010 0.000 0.283 226 L C -0.139 176.695 176.870 -0.060 0.000 1.218 226 L CA -0.254 54.597 54.840 0.017 0.000 1.028 226 L CB -0.877 41.179 42.059 -0.003 0.000 1.400 226 L HN 0.529 nan 8.230 nan 0.000 0.591 227 I N -0.674 119.863 120.570 -0.055 0.000 3.372 227 I HA -0.254 3.922 4.170 0.010 0.000 0.358 227 I C -0.112 175.828 176.117 -0.295 0.000 1.101 227 I CA 1.053 62.261 61.300 -0.152 0.000 1.669 227 I CB 0.082 37.993 38.000 -0.150 0.000 1.191 227 I HN 0.523 nan 8.210 nan 0.000 0.455 228 Q N 8.178 127.842 119.800 -0.226 0.000 2.397 228 Q HA 0.502 4.848 4.340 0.010 0.000 0.260 228 Q C -2.423 173.470 176.000 -0.179 0.000 1.002 228 Q CA -1.976 53.685 55.803 -0.236 0.000 0.716 228 Q CB 2.106 30.761 28.738 -0.139 0.000 1.258 228 Q HN 0.596 nan 8.270 nan 0.000 0.477 229 P HA -0.051 nan 4.420 nan 0.000 0.327 229 P C -0.306 176.956 177.300 -0.063 0.000 1.342 229 P CA -0.143 62.898 63.100 -0.097 0.000 0.761 229 P CB 0.278 31.946 31.700 -0.052 0.000 1.675 230 D N -0.512 119.869 120.400 -0.033 0.000 2.793 230 D HA -0.096 4.550 4.640 0.010 0.000 0.230 230 D C 0.971 177.254 176.300 -0.028 0.000 1.139 230 D CA 0.647 54.633 54.000 -0.025 0.000 0.838 230 D CB -0.304 40.488 40.800 -0.013 0.000 1.149 230 D HN 0.074 nan 8.370 nan 0.000 0.526 231 S N 2.323 118.004 115.700 -0.030 0.000 2.889 231 S HA -0.061 4.415 4.470 0.010 0.000 0.235 231 S C 0.751 175.340 174.600 -0.019 0.000 0.978 231 S CA 0.172 58.354 58.200 -0.029 0.000 1.010 231 S CB -0.273 62.910 63.200 -0.029 0.000 0.799 231 S HN 0.407 nan 8.310 nan 0.000 0.534 232 S N 0.271 115.963 115.700 -0.014 0.000 2.574 232 S HA 0.393 4.868 4.470 0.010 0.000 0.242 232 S C -0.165 174.434 174.600 -0.002 0.000 0.982 232 S CA -0.343 57.852 58.200 -0.008 0.000 0.977 232 S CB 0.712 63.907 63.200 -0.008 0.000 0.814 232 S HN 0.366 nan 8.310 nan 0.000 0.464 233 V N 0.768 120.682 119.914 -0.001 0.000 3.226 233 V HA 0.553 4.679 4.120 0.010 0.000 0.304 233 V C -1.688 174.412 176.094 0.010 0.000 1.336 233 V CA -1.226 61.084 62.300 0.016 0.000 1.066 233 V CB 2.368 34.216 31.823 0.041 0.000 1.087 233 V HN 0.132 nan 8.190 nan 0.000 0.451 234 K N 3.121 123.544 120.400 0.037 0.000 2.234 234 K HA 0.528 4.854 4.320 0.010 0.000 0.282 234 K C -2.568 174.039 176.600 0.011 0.000 1.039 234 K CA -1.628 54.678 56.287 0.031 0.000 0.928 234 K CB 1.295 33.827 32.500 0.052 0.000 1.039 234 K HN 0.369 nan 8.250 nan 0.000 0.470 235 P HA -0.024 nan 4.420 nan 0.000 0.257 235 P C -1.396 175.865 177.300 -0.064 0.000 1.359 235 P CA 0.082 63.114 63.100 -0.114 0.000 1.239 235 P CB -0.548 31.108 31.700 -0.073 0.000 1.549 236 Y N 1.218 121.507 120.300 -0.018 0.000 2.359 236 Y HA 0.372 4.928 4.550 0.010 0.000 0.334 236 Y C 0.678 176.562 175.900 -0.027 0.000 1.058 236 Y CA -1.786 56.297 58.100 -0.028 0.000 1.244 236 Y CB 0.420 38.858 38.460 -0.035 0.000 1.187 236 Y HN 0.128 nan 8.280 nan 0.000 0.510 237 R N 2.595 123.188 120.500 0.155 0.000 2.697 237 R HA 0.412 4.758 4.340 0.010 0.000 0.265 237 R C -0.597 175.791 176.300 0.147 0.000 1.009 237 R CA -0.190 55.960 56.100 0.084 0.000 1.099 237 R CB 0.499 30.808 30.300 0.015 0.000 0.965 237 R HN 0.706 nan 8.270 nan 0.000 0.428 238 V N 2.081 122.064 119.914 0.116 0.000 3.203 238 V HA 0.396 4.522 4.120 0.010 0.000 0.305 238 V C -1.985 174.214 176.094 0.175 0.000 1.361 238 V CA -0.914 61.485 62.300 0.165 0.000 1.066 238 V CB 2.408 34.387 31.823 0.261 0.000 1.085 238 V HN 0.703 nan 8.190 nan 0.000 0.456 239 Y N 1.906 122.309 120.300 0.171 0.000 2.331 239 Y HA 0.670 5.227 4.550 0.012 0.000 0.334 239 Y C -0.117 175.906 175.900 0.205 0.000 0.960 239 Y CA -0.495 57.719 58.100 0.190 0.000 1.130 239 Y CB 1.308 39.906 38.460 0.230 0.000 1.164 239 Y HN 0.800 nan 8.280 nan 0.000 0.458 240 c N 4.386 122.899 118.600 -0.145 0.000 2.370 240 c HA 0.390 4.966 4.570 0.010 0.000 0.354 240 c C -0.376 173.731 174.090 0.028 0.000 1.218 240 c CA -0.570 55.745 56.329 -0.023 0.000 2.154 240 c CB 0.890 43.280 42.510 -0.200 0.000 2.391 240 c HN 0.764 nan 8.230 nan 0.000 0.540 241 D N 2.644 123.160 120.400 0.193 0.000 2.425 241 D HA 0.475 5.121 4.640 0.010 0.000 0.240 241 D C -0.391 176.023 176.300 0.191 0.000 1.080 241 D CA -0.292 53.864 54.000 0.260 0.000 0.836 241 D CB 0.797 41.809 40.800 0.354 0.000 1.125 241 D HN 0.409 nan 8.370 nan 0.000 0.525 242 M N 3.375 123.041 119.600 0.110 0.000 3.404 242 M HA 0.257 4.743 4.480 0.010 0.000 0.398 242 M C -0.538 175.804 176.300 0.070 0.000 1.599 242 M CA -0.338 54.989 55.300 0.045 0.000 0.696 242 M CB -0.085 32.488 32.600 -0.045 0.000 1.427 242 M HN 0.141 nan 8.290 nan 0.000 0.502 243 N N 0.338 119.109 118.700 0.119 0.000 2.354 243 N HA 0.049 4.795 4.740 0.010 0.000 0.253 243 N C 0.319 175.893 175.510 0.108 0.000 1.096 243 N CA 0.522 53.629 53.050 0.094 0.000 0.820 243 N CB 0.710 39.250 38.487 0.088 0.000 1.610 243 N HN 0.362 nan 8.380 nan 0.000 0.501 244 T N -0.635 114.011 114.554 0.154 0.000 2.758 244 T HA 0.548 4.904 4.350 0.010 0.000 0.285 244 T C -0.153 174.729 174.700 0.304 0.000 0.981 244 T CA -0.404 61.786 62.100 0.150 0.000 0.965 244 T CB 1.783 70.693 68.868 0.070 0.000 0.927 244 T HN 0.249 nan 8.240 nan 0.000 0.448 245 E N 2.660 123.021 120.200 0.268 0.000 2.267 245 E HA -0.213 4.142 4.350 0.010 0.000 0.229 245 E C 0.007 176.782 176.600 0.291 0.000 1.193 245 E CA 0.669 57.312 56.400 0.406 0.000 0.695 245 E CB -2.138 28.011 29.700 0.749 0.000 1.219 245 E HN 1.000 nan 8.360 nan 0.000 0.391 246 N N -1.679 117.077 118.700 0.093 0.000 2.732 246 N HA -0.267 4.478 4.740 0.010 0.000 0.250 246 N C 0.584 176.007 175.510 -0.145 0.000 1.097 246 N CA 1.850 54.871 53.050 -0.047 0.000 0.812 246 N CB -1.540 36.884 38.487 -0.104 0.000 1.148 246 N HN 1.150 nan 8.380 nan 0.000 0.572 247 G N -1.236 107.519 108.800 -0.075 0.000 2.914 247 G HA2 0.266 4.232 3.960 0.010 0.000 0.254 247 G HA3 0.266 4.232 3.960 0.010 0.000 0.254 247 G C 0.954 175.612 174.900 -0.403 0.000 1.449 247 G CA 0.752 45.780 45.100 -0.121 0.000 0.925 247 G HN 1.647 nan 8.290 nan 0.000 0.555 248 G N -2.529 106.111 108.800 -0.267 0.000 2.159 248 G HA2 -0.200 3.766 3.960 0.010 0.000 0.227 248 G HA3 -0.200 3.766 3.960 0.010 0.000 0.227 248 G C 0.352 175.123 174.900 -0.215 0.000 0.986 248 G CA 0.700 45.623 45.100 -0.296 0.000 0.651 248 G HN 1.379 nan 8.290 nan 0.000 0.523 249 W N 1.771 123.068 121.300 -0.006 0.000 2.507 249 W HA 0.527 5.194 4.660 0.012 0.000 0.334 249 W C 0.531 177.080 176.519 0.050 0.000 1.165 249 W CA -0.651 56.710 57.345 0.026 0.000 1.460 249 W CB 0.783 30.262 29.460 0.031 0.000 1.404 249 W HN 0.005 nan 8.180 nan 0.000 0.435 250 T N 3.753 118.491 114.554 0.307 0.000 2.738 250 T HA 0.151 4.507 4.350 0.010 0.000 0.294 250 T C 0.560 175.410 174.700 0.251 0.000 0.914 250 T CA -0.458 61.784 62.100 0.238 0.000 1.052 250 T CB 0.130 69.108 68.868 0.184 0.000 0.897 250 T HN 0.015 nan 8.240 nan 0.000 0.522 251 V N 5.389 125.475 119.914 0.286 0.000 2.963 251 V HA 0.103 4.228 4.120 0.010 0.000 0.306 251 V C 1.045 177.197 176.094 0.098 0.000 1.077 251 V CA 0.040 62.453 62.300 0.190 0.000 1.124 251 V CB 0.674 32.640 31.823 0.237 0.000 0.987 251 V HN 0.762 nan 8.190 nan 0.000 0.487 252 I N 0.386 120.882 120.570 -0.123 0.000 4.197 252 I HA 0.253 4.428 4.170 0.010 0.000 0.307 252 I C 0.461 176.241 176.117 -0.560 0.000 1.236 252 I CA 0.703 61.822 61.300 -0.302 0.000 1.321 252 I CB -0.119 37.721 38.000 -0.267 0.000 1.309 252 I HN 0.653 nan 8.210 nan 0.000 0.450 253 Q N 1.747 121.348 119.800 -0.332 0.000 2.416 253 Q HA 0.447 4.793 4.340 0.010 0.000 0.281 253 Q C -1.951 173.947 176.000 -0.169 0.000 1.067 253 Q CA -0.335 55.428 55.803 -0.066 0.000 0.809 253 Q CB 3.407 32.458 28.738 0.521 0.000 1.418 253 Q HN 0.209 nan 8.270 nan 0.000 0.411 254 N N 1.014 119.671 118.700 -0.072 0.000 2.452 254 N HA 0.382 5.128 4.740 0.010 0.000 0.277 254 N C -1.986 173.516 175.510 -0.012 0.000 1.078 254 N CA -0.367 52.633 53.050 -0.082 0.000 0.947 254 N CB 1.265 39.676 38.487 -0.127 0.000 1.655 254 N HN 0.442 nan 8.380 nan 0.000 0.490 255 R N 2.159 122.604 120.500 -0.092 0.000 2.534 255 R HA 0.453 4.799 4.340 0.010 0.000 0.301 255 R C -0.094 176.143 176.300 -0.105 0.000 0.961 255 R CA -0.381 55.661 56.100 -0.096 0.000 0.871 255 R CB 1.318 31.551 30.300 -0.112 0.000 1.170 255 R HN 0.879 nan 8.270 nan 0.000 0.446 256 Q N -0.524 119.184 119.800 -0.153 0.000 1.719 256 Q HA 0.148 4.494 4.340 0.010 0.000 0.171 256 Q C -0.981 174.848 176.000 -0.285 0.000 0.727 256 Q CA -0.201 55.490 55.803 -0.186 0.000 0.786 256 Q CB 0.740 29.391 28.738 -0.145 0.000 1.209 256 Q HN 0.609 nan 8.270 nan 0.000 0.383 257 D N -1.152 118.914 120.400 -0.557 0.000 2.871 257 D HA 0.279 4.925 4.640 0.010 0.000 0.330 257 D C 0.505 176.196 176.300 -1.014 0.000 1.364 257 D CA -0.230 53.306 54.000 -0.774 0.000 0.759 257 D CB -0.269 40.419 40.800 -0.186 0.000 1.325 257 D HN -0.034 nan 8.370 nan 0.000 0.452 258 G N -0.235 108.278 108.800 -0.478 0.000 2.798 258 G HA2 0.141 4.107 3.960 0.010 0.000 0.202 258 G HA3 0.141 4.107 3.960 0.010 0.000 0.202 258 G C 1.125 175.993 174.900 -0.054 0.000 1.432 258 G CA 3.062 48.072 45.100 -0.151 0.000 0.861 258 G HN 1.767 nan 8.290 nan 0.000 0.598 259 S N -2.287 113.419 115.700 0.010 0.000 1.926 259 S HA -0.318 4.158 4.470 0.010 0.000 0.218 259 S C 0.524 175.131 174.600 0.010 0.000 1.007 259 S CA 1.751 59.960 58.200 0.015 0.000 1.736 259 S CB -1.621 61.584 63.200 0.008 0.000 2.324 259 S HN 1.272 nan 8.310 nan 0.000 0.555 260 V N 3.604 123.530 119.914 0.020 0.000 2.378 260 V HA 0.585 4.711 4.120 0.010 0.000 0.288 260 V C -0.207 175.826 176.094 -0.101 0.000 1.016 260 V CA -0.167 62.084 62.300 -0.082 0.000 0.840 260 V CB 1.472 33.175 31.823 -0.199 0.000 0.994 260 V HN 0.583 nan 8.190 nan 0.000 0.431 261 D N 3.874 124.190 120.400 -0.141 0.000 2.346 261 D HA 0.079 4.725 4.640 0.010 0.000 0.267 261 D C 0.513 176.638 176.300 -0.291 0.000 1.320 261 D CA 0.111 54.051 54.000 -0.100 0.000 0.951 261 D CB 0.377 41.115 40.800 -0.103 0.000 1.079 261 D HN 0.380 nan 8.370 nan 0.000 0.509 262 F N 1.945 121.836 119.950 -0.099 0.000 2.661 262 F HA 0.196 4.729 4.527 0.010 0.000 0.298 262 F C 2.215 177.977 175.800 -0.063 0.000 1.137 262 F CA 0.373 58.301 58.000 -0.119 0.000 1.454 262 F CB 0.143 39.198 39.000 0.090 0.000 1.103 262 F HN 0.488 nan 8.300 nan 0.000 0.577 263 G N 1.899 110.778 108.800 0.132 0.000 2.916 263 G HA2 0.252 4.218 3.960 0.010 0.000 0.280 263 G HA3 0.252 4.218 3.960 0.010 0.000 0.280 263 G C 0.551 175.588 174.900 0.229 0.000 0.758 263 G CA -0.400 44.831 45.100 0.219 0.000 1.993 263 G HN 0.007 nan 8.290 nan 0.000 0.564 264 R N 0.730 121.340 120.500 0.184 0.000 3.139 264 R HA 0.591 4.937 4.340 0.010 0.000 0.218 264 R C 0.183 176.423 176.300 -0.099 0.000 1.637 264 R CA -0.647 55.451 56.100 -0.003 0.000 0.971 264 R CB 0.837 30.908 30.300 -0.383 0.000 2.211 264 R HN 0.289 nan 8.270 nan 0.000 0.535 265 K N -0.849 119.514 120.400 -0.061 0.000 2.082 265 K HA 0.235 4.561 4.320 0.010 0.000 0.246 265 K C 1.308 178.134 176.600 0.376 0.000 1.061 265 K CA -0.738 55.494 56.287 -0.093 0.000 0.952 265 K CB 0.675 33.061 32.500 -0.190 0.000 1.513 265 K HN 0.387 nan 8.250 nan 0.000 0.631 266 W N 1.706 123.056 121.300 0.083 0.000 2.233 266 W HA -0.253 4.413 4.660 0.009 0.000 0.321 266 W C 1.485 178.118 176.519 0.190 0.000 1.187 266 W CA 1.656 59.099 57.345 0.164 0.000 1.172 266 W CB -0.285 29.241 29.460 0.110 0.000 1.186 266 W HN 0.595 nan 8.180 nan 0.000 0.456 267 D N -0.209 120.392 120.400 0.334 0.000 2.269 267 D HA -0.284 4.362 4.640 0.010 0.000 0.191 267 D C -0.585 175.825 176.300 0.182 0.000 1.007 267 D CA 2.543 56.626 54.000 0.138 0.000 0.855 267 D CB -2.215 38.648 40.800 0.104 0.000 0.979 267 D HN 0.060 nan 8.370 nan 0.000 0.452 268 P HA -0.211 nan 4.420 nan 0.000 0.218 268 P C 1.089 178.632 177.300 0.405 0.000 1.154 268 P CA 1.297 64.567 63.100 0.283 0.000 0.872 268 P CB -0.102 31.701 31.700 0.172 0.000 0.790 269 Y N -0.617 119.971 120.300 0.480 0.000 2.352 269 Y HA -0.112 4.443 4.550 0.009 0.000 0.292 269 Y C 2.468 178.500 175.900 0.219 0.000 1.136 269 Y CA 1.366 59.758 58.100 0.486 0.000 1.227 269 Y CB -0.380 38.358 38.460 0.463 0.000 0.991 269 Y HN -0.103 nan 8.280 nan 0.000 0.545 270 K N -0.511 120.006 120.400 0.196 0.000 2.044 270 K HA -0.130 4.196 4.320 0.010 0.000 0.204 270 K C 1.969 178.537 176.600 -0.053 0.000 1.049 270 K CA 1.082 57.357 56.287 -0.020 0.000 0.945 270 K CB 0.151 32.589 32.500 -0.104 0.000 0.724 270 K HN 0.188 nan 8.250 nan 0.000 0.440 271 Q N -0.340 119.450 119.800 -0.016 0.000 2.008 271 Q HA 0.132 4.478 4.340 0.010 0.000 0.196 271 Q C 0.807 176.739 176.000 -0.113 0.000 0.973 271 Q CA 1.306 57.074 55.803 -0.059 0.000 0.826 271 Q CB 0.276 29.006 28.738 -0.013 0.000 0.894 271 Q HN 0.424 nan 8.270 nan 0.000 0.439 272 G N 0.564 109.320 108.800 -0.074 0.000 2.334 272 G HA2 0.256 4.222 3.960 0.010 0.000 0.566 272 G HA3 0.256 4.222 3.960 0.010 0.000 0.566 272 G C -1.461 173.372 174.900 -0.111 0.000 1.413 272 G CA -0.532 44.433 45.100 -0.225 0.000 0.993 272 G HN 0.198 nan 8.290 nan 0.000 0.642 273 F N -1.375 118.580 119.950 0.008 0.000 2.693 273 F HA 0.940 5.472 4.527 0.009 0.000 0.309 273 F C 0.567 176.340 175.800 -0.046 0.000 1.129 273 F CA -0.370 57.591 58.000 -0.065 0.000 0.948 273 F CB 1.281 40.184 39.000 -0.162 0.000 1.315 273 F HN 2.422 nan 8.300 nan 0.000 0.447 274 G N 1.478 110.390 108.800 0.188 0.000 2.466 274 G HA2 0.052 4.018 3.960 0.010 0.000 0.316 274 G HA3 0.052 4.018 3.960 0.010 0.000 0.316 274 G C -2.137 172.796 174.900 0.055 0.000 1.270 274 G CA -0.982 44.189 45.100 0.118 0.000 0.982 274 G HN 0.970 nan 8.290 nan 0.000 0.506 275 N N 0.410 119.144 118.700 0.057 0.000 2.446 275 N HA 0.382 5.128 4.740 0.010 0.000 0.265 275 N C 1.294 176.770 175.510 -0.057 0.000 0.975 275 N CA -0.224 52.822 53.050 -0.006 0.000 0.928 275 N CB 1.947 40.441 38.487 0.012 0.000 1.160 275 N HN 0.418 nan 8.380 nan 0.000 0.495 276 V N 0.681 120.444 119.914 -0.251 0.000 2.720 276 V HA -0.007 4.119 4.120 0.010 0.000 0.256 276 V C 0.945 176.953 176.094 -0.143 0.000 1.082 276 V CA 1.457 63.425 62.300 -0.555 0.000 1.101 276 V CB -0.824 30.653 31.823 -0.577 0.000 0.693 276 V HN 0.861 nan 8.190 nan 0.000 0.479 277 A N -0.982 121.816 122.820 -0.036 0.000 2.569 277 A HA 0.609 4.935 4.320 0.010 0.000 0.292 277 A C -0.327 177.268 177.584 0.020 0.000 1.032 277 A CA 0.065 52.131 52.037 0.048 0.000 0.669 277 A CB 0.896 19.995 19.000 0.166 0.000 1.290 277 A HN 0.208 nan 8.150 nan 0.000 0.422 278 T N -1.013 113.554 114.554 0.021 0.000 2.908 278 T HA 0.615 4.971 4.350 0.010 0.000 0.290 278 T C -0.150 174.558 174.700 0.013 0.000 1.034 278 T CA -0.780 61.328 62.100 0.013 0.000 1.010 278 T CB 1.079 69.953 68.868 0.009 0.000 1.068 278 T HN 0.653 nan 8.240 nan 0.000 0.481 279 N N 1.097 119.810 118.700 0.020 0.000 2.412 279 N HA 0.056 4.802 4.740 0.010 0.000 0.258 279 N C 0.654 176.181 175.510 0.029 0.000 1.236 279 N CA -0.185 52.886 53.050 0.035 0.000 0.882 279 N CB 0.417 38.930 38.487 0.042 0.000 1.066 279 N HN 0.641 nan 8.380 nan 0.000 0.465 280 T N 1.473 116.046 114.554 0.033 0.000 3.440 280 T HA -0.126 4.230 4.350 0.010 0.000 0.260 280 T C 0.702 175.432 174.700 0.049 0.000 1.188 280 T CA 0.761 62.878 62.100 0.027 0.000 1.020 280 T CB -0.677 68.212 68.868 0.035 0.000 0.963 280 T HN 0.869 nan 8.240 nan 0.000 0.556 281 D N -0.331 120.096 120.400 0.045 0.000 2.614 281 D HA -0.196 4.450 4.640 0.010 0.000 0.182 281 D C 0.925 177.252 176.300 0.045 0.000 1.067 281 D CA 1.832 55.855 54.000 0.039 0.000 1.053 281 D CB -1.556 39.262 40.800 0.030 0.000 1.117 281 D HN 0.599 nan 8.370 nan 0.000 0.438 282 G N -1.216 107.621 108.800 0.062 0.000 3.738 282 G HA2 0.383 4.349 3.960 0.010 0.000 0.241 282 G HA3 0.383 4.349 3.960 0.010 0.000 0.241 282 G C 0.200 175.143 174.900 0.072 0.000 1.068 282 G CA -0.089 45.045 45.100 0.057 0.000 0.899 282 G HN 0.365 nan 8.290 nan 0.000 0.519 283 K N -0.071 120.400 120.400 0.119 0.000 2.346 283 K HA 0.474 4.800 4.320 0.010 0.000 0.238 283 K C 1.117 177.793 176.600 0.128 0.000 1.039 283 K CA -0.677 55.690 56.287 0.133 0.000 0.861 283 K CB 1.087 33.780 32.500 0.322 0.000 1.278 283 K HN 0.044 nan 8.250 nan 0.000 0.460 284 N N -0.452 118.269 118.700 0.034 0.000 2.083 284 N HA -0.095 4.650 4.740 0.010 0.000 0.190 284 N C 0.958 176.563 175.510 0.158 0.000 1.047 284 N CA 1.096 54.164 53.050 0.029 0.000 0.845 284 N CB -0.502 37.938 38.487 -0.078 0.000 1.025 284 N HN 0.576 nan 8.380 nan 0.000 0.428 285 Y N 0.379 120.653 120.300 -0.043 0.000 2.834 285 Y HA 0.187 4.743 4.550 0.011 0.000 0.507 285 Y C -0.037 175.845 175.900 -0.030 0.000 1.363 285 Y CA -1.020 57.045 58.100 -0.058 0.000 2.186 285 Y CB -0.207 38.191 38.460 -0.103 0.000 1.786 285 Y HN -0.015 nan 8.280 nan 0.000 0.696 286 c N 1.285 119.846 118.600 -0.065 0.000 3.123 286 c HA 0.336 4.912 4.570 0.010 0.000 0.284 286 c C 1.165 175.061 174.090 -0.323 0.000 1.076 286 c CA -0.254 55.984 56.329 -0.151 0.000 1.416 286 c CB 0.121 42.618 42.510 -0.021 0.000 1.841 286 c HN 0.987 nan 8.230 nan 0.000 0.501 287 G N 1.450 109.953 108.800 -0.495 0.000 2.777 287 G HA2 0.200 4.166 3.960 0.010 0.000 0.211 287 G HA3 0.200 4.166 3.960 0.010 0.000 0.211 287 G C 0.398 175.317 174.900 0.032 0.000 1.149 287 G CA 0.418 45.295 45.100 -0.372 0.000 0.785 287 G HN 0.603 nan 8.290 nan 0.000 0.536 288 L N 2.228 123.476 121.223 0.042 0.000 2.313 288 L HA 0.366 4.712 4.340 0.010 0.000 0.283 288 L C -2.221 174.647 176.870 -0.003 0.000 1.013 288 L CA -2.122 52.742 54.840 0.039 0.000 0.816 288 L CB 2.311 44.367 42.059 -0.004 0.000 1.236 288 L HN -0.075 nan 8.230 nan 0.000 0.419 289 P HA 0.188 nan 4.420 nan 0.000 0.275 289 P C -0.447 176.749 177.300 -0.173 0.000 1.228 289 P CA -0.096 62.707 63.100 -0.495 0.000 0.786 289 P CB 1.660 32.729 31.700 -1.051 0.000 0.927 290 G N 1.587 110.361 108.800 -0.045 0.000 2.481 290 G HA2 0.307 4.273 3.960 0.010 0.000 0.315 290 G HA3 0.307 4.273 3.960 0.010 0.000 0.315 290 G C -0.680 174.325 174.900 0.174 0.000 1.231 290 G CA -0.658 44.466 45.100 0.040 0.000 0.968 290 G HN 0.432 nan 8.290 nan 0.000 0.482 291 E N 0.067 120.360 120.200 0.154 0.000 2.529 291 E HA 0.256 4.612 4.350 0.010 0.000 0.259 291 E C -0.710 176.105 176.600 0.358 0.000 0.966 291 E CA 0.866 57.430 56.400 0.273 0.000 0.937 291 E CB 0.433 30.329 29.700 0.327 0.000 0.923 291 E HN 0.571 nan 8.360 nan 0.000 0.468 292 Y N -0.405 120.036 120.300 0.236 0.000 2.818 292 Y HA 0.420 4.976 4.550 0.010 0.000 0.341 292 Y C -1.987 174.038 175.900 0.208 0.000 1.283 292 Y CA -1.428 56.724 58.100 0.087 0.000 1.075 292 Y CB 1.129 39.580 38.460 -0.014 0.000 1.370 292 Y HN 0.614 nan 8.280 nan 0.000 0.448 293 W N 4.312 125.413 121.300 -0.331 0.000 2.492 293 W HA 0.456 5.122 4.660 0.010 0.000 0.287 293 W C -1.527 174.825 176.519 -0.279 0.000 1.008 293 W CA -1.031 56.039 57.345 -0.458 0.000 1.557 293 W CB 1.476 30.368 29.460 -0.946 0.000 1.419 293 W HN 0.755 nan 8.180 nan 0.000 0.408 294 L N 5.717 126.807 121.223 -0.221 0.000 2.825 294 L HA 0.112 4.458 4.340 0.010 0.000 0.278 294 L C 1.288 177.793 176.870 -0.609 0.000 1.125 294 L CA 1.355 56.081 54.840 -0.189 0.000 1.023 294 L CB -0.337 41.709 42.059 -0.022 0.000 1.377 294 L HN 0.514 nan 8.230 nan 0.000 0.471 295 G N 4.285 112.798 108.800 -0.479 0.000 2.756 295 G HA2 -0.330 3.635 3.960 0.010 0.000 0.239 295 G HA3 -0.330 3.635 3.960 0.010 0.000 0.239 295 G C 0.887 175.500 174.900 -0.479 0.000 0.757 295 G CA 0.662 45.511 45.100 -0.417 0.000 1.016 295 G HN 0.948 nan 8.290 nan 0.000 0.353 296 N N 1.114 119.598 118.700 -0.359 0.000 2.013 296 N HA -0.155 4.591 4.740 0.010 0.000 0.195 296 N C 1.745 177.073 175.510 -0.303 0.000 1.051 296 N CA 1.206 53.958 53.050 -0.496 0.000 0.851 296 N CB -0.110 37.789 38.487 -0.980 0.000 1.044 296 N HN 0.620 nan 8.380 nan 0.000 0.422 297 D N 0.962 121.304 120.400 -0.096 0.000 2.157 297 D HA -0.191 4.455 4.640 0.010 0.000 0.191 297 D C 1.725 177.994 176.300 -0.052 0.000 1.004 297 D CA 1.342 55.367 54.000 0.040 0.000 0.854 297 D CB -0.119 40.679 40.800 -0.002 0.000 0.936 297 D HN 0.299 nan 8.370 nan 0.000 0.446 298 K N -0.065 120.227 120.400 -0.179 0.000 2.103 298 K HA -0.105 4.220 4.320 0.010 0.000 0.207 298 K C 2.370 178.898 176.600 -0.120 0.000 1.048 298 K CA 0.708 56.861 56.287 -0.224 0.000 0.930 298 K CB -0.020 32.091 32.500 -0.648 0.000 0.716 298 K HN 0.241 nan 8.250 nan 0.000 0.444 299 I N 0.283 120.746 120.570 -0.177 0.000 2.193 299 I HA -0.238 3.938 4.170 0.010 0.000 0.240 299 I C 2.568 178.644 176.117 -0.068 0.000 1.084 299 I CA 0.885 62.113 61.300 -0.120 0.000 1.365 299 I CB -0.370 37.528 38.000 -0.170 0.000 1.064 299 I HN 0.094 nan 8.210 nan 0.000 0.410 300 S N 0.178 115.861 115.700 -0.029 0.000 2.440 300 S HA -0.258 4.218 4.470 0.010 0.000 0.240 300 S C 1.994 176.587 174.600 -0.012 0.000 1.014 300 S CA 1.578 59.793 58.200 0.024 0.000 0.980 300 S CB -0.268 63.059 63.200 0.211 0.000 0.775 300 S HN 0.424 nan 8.310 nan 0.000 0.499 301 Q N 0.465 120.263 119.800 -0.002 0.000 2.165 301 Q HA 0.085 4.431 4.340 0.010 0.000 0.197 301 Q C 2.187 178.189 176.000 0.002 0.000 0.952 301 Q CA 0.903 56.709 55.803 0.006 0.000 0.848 301 Q CB -0.403 28.357 28.738 0.036 0.000 0.931 301 Q HN 0.604 nan 8.270 nan 0.000 0.470 302 L N 1.224 122.457 121.223 0.017 0.000 2.042 302 L HA -0.181 4.165 4.340 0.010 0.000 0.210 302 L C 2.699 179.557 176.870 -0.020 0.000 1.076 302 L CA 1.938 56.794 54.840 0.026 0.000 0.749 302 L CB -0.972 41.128 42.059 0.068 0.000 0.893 302 L HN 0.351 nan 8.230 nan 0.000 0.432 303 T N -2.923 111.576 114.554 -0.092 0.000 2.788 303 T HA -0.171 4.185 4.350 0.010 0.000 0.268 303 T C 1.884 176.519 174.700 -0.107 0.000 1.044 303 T CA 0.549 62.546 62.100 -0.171 0.000 1.139 303 T CB -0.317 68.313 68.868 -0.398 0.000 0.867 303 T HN 0.139 nan 8.240 nan 0.000 0.454 304 R N 1.001 121.453 120.500 -0.080 0.000 2.377 304 R HA 0.196 4.542 4.340 0.010 0.000 0.207 304 R C 0.845 177.124 176.300 -0.034 0.000 1.075 304 R CA 0.302 56.369 56.100 -0.054 0.000 1.035 304 R CB -0.907 29.370 30.300 -0.039 0.000 0.857 304 R HN 0.566 nan 8.270 nan 0.000 0.475 305 M N 0.125 119.709 119.600 -0.027 0.000 3.568 305 M HA 0.153 4.639 4.480 0.010 0.000 0.213 305 M C 0.915 177.206 176.300 -0.015 0.000 1.256 305 M CA -0.020 55.272 55.300 -0.015 0.000 1.418 305 M CB 0.617 33.214 32.600 -0.004 0.000 1.102 305 M HN 0.291 nan 8.290 nan 0.000 0.599 306 G N 2.080 110.865 108.800 -0.024 0.000 2.595 306 G HA2 -0.236 3.730 3.960 0.010 0.000 0.297 306 G HA3 -0.236 3.730 3.960 0.010 0.000 0.297 306 G C -2.303 172.577 174.900 -0.034 0.000 1.181 306 G CA -0.573 44.511 45.100 -0.027 0.000 0.963 306 G HN 0.451 nan 8.290 nan 0.000 0.541 307 P HA 0.422 nan 4.420 nan 0.000 0.273 307 P C -0.795 176.505 177.300 0.000 0.000 1.531 307 P CA 0.225 63.292 63.100 -0.056 0.000 1.027 307 P CB 0.472 32.087 31.700 -0.143 0.000 1.387 308 T N 1.744 116.316 114.554 0.031 0.000 2.758 308 T HA 0.403 4.759 4.350 0.010 0.000 0.285 308 T C 0.020 174.850 174.700 0.216 0.000 0.981 308 T CA -0.697 61.465 62.100 0.104 0.000 0.965 308 T CB 1.206 70.099 68.868 0.043 0.000 0.927 308 T HN 0.385 nan 8.240 nan 0.000 0.448 309 E N 3.019 123.389 120.200 0.284 0.000 2.149 309 E HA 0.477 4.832 4.350 0.010 0.000 0.255 309 E C -0.308 176.495 176.600 0.339 0.000 0.888 309 E CA -1.218 55.398 56.400 0.360 0.000 0.742 309 E CB 0.468 30.418 29.700 0.417 0.000 1.164 309 E HN 0.499 nan 8.360 nan 0.000 0.422 310 L N 1.750 123.102 121.223 0.215 0.000 2.417 310 L HA 0.472 4.818 4.340 0.010 0.000 0.268 310 L C -0.663 175.964 176.870 -0.405 0.000 1.158 310 L CA -0.699 54.105 54.840 -0.061 0.000 0.819 310 L CB 0.505 42.304 42.059 -0.433 0.000 1.112 310 L HN 0.620 nan 8.230 nan 0.000 0.458 311 L N 4.654 125.578 121.223 -0.499 0.000 2.345 311 L HA 0.606 4.952 4.340 0.010 0.000 0.274 311 L C -1.002 175.581 176.870 -0.479 0.000 0.999 311 L CA -0.208 54.205 54.840 -0.711 0.000 0.849 311 L CB 0.718 42.102 42.059 -1.124 0.000 1.220 311 L HN 0.648 nan 8.230 nan 0.000 0.422 312 I N 4.677 125.028 120.570 -0.365 0.000 2.307 312 I HA 0.395 4.571 4.170 0.010 0.000 0.289 312 I C 0.095 175.970 176.117 -0.404 0.000 1.021 312 I CA -0.291 60.810 61.300 -0.332 0.000 1.224 312 I CB 1.124 38.958 38.000 -0.277 0.000 1.376 312 I HN 0.622 nan 8.210 nan 0.000 0.470 313 E N 7.521 127.491 120.200 -0.383 0.000 2.263 313 E HA 0.752 5.108 4.350 0.010 0.000 0.264 313 E C -0.824 175.550 176.600 -0.377 0.000 0.923 313 E CA -0.923 55.246 56.400 -0.385 0.000 0.802 313 E CB 2.729 32.239 29.700 -0.316 0.000 1.228 313 E HN 0.528 nan 8.360 nan 0.000 0.417 314 M N 0.014 119.384 119.600 -0.383 0.000 2.578 314 M HA 0.532 5.018 4.480 0.010 0.000 0.276 314 M C -1.456 174.708 176.300 -0.226 0.000 1.245 314 M CA -0.858 54.268 55.300 -0.290 0.000 0.871 314 M CB 2.667 35.082 32.600 -0.307 0.000 1.722 314 M HN 0.281 nan 8.290 nan 0.000 0.473 315 E N 2.804 122.941 120.200 -0.105 0.000 2.317 315 E HA 0.182 4.538 4.350 0.010 0.000 0.270 315 E C -2.032 174.590 176.600 0.036 0.000 0.899 315 E CA -0.324 56.052 56.400 -0.040 0.000 0.814 315 E CB 1.696 31.330 29.700 -0.110 0.000 1.296 315 E HN 0.833 nan 8.360 nan 0.000 0.404 316 D N 3.195 123.761 120.400 0.276 0.000 2.341 316 D HA -0.018 4.628 4.640 0.010 0.000 0.245 316 D C 0.743 177.183 176.300 0.232 0.000 1.106 316 D CA -0.266 53.955 54.000 0.368 0.000 0.905 316 D CB 0.487 41.507 40.800 0.367 0.000 1.202 316 D HN 0.477 nan 8.370 nan 0.000 0.426 317 W N 1.713 123.115 121.300 0.170 0.000 2.285 317 W HA -0.182 4.491 4.660 0.021 0.000 0.290 317 W C 1.751 178.315 176.519 0.074 0.000 1.217 317 W CA 0.800 58.184 57.345 0.066 0.000 1.207 317 W CB -0.542 28.910 29.460 -0.013 0.000 1.136 317 W HN 0.382 nan 8.180 nan 0.000 0.546 318 K N 0.243 120.822 120.400 0.298 0.000 2.997 318 K HA 0.319 4.645 4.320 0.010 0.000 0.249 318 K C 1.366 178.054 176.600 0.146 0.000 1.284 318 K CA 0.490 56.893 56.287 0.193 0.000 1.245 318 K CB -0.459 32.146 32.500 0.175 0.000 1.670 318 K HN 0.120 nan 8.250 nan 0.000 0.385 319 G N 1.482 110.347 108.800 0.109 0.000 4.300 319 G HA2 -0.436 3.530 3.960 0.010 0.000 0.222 319 G HA3 -0.436 3.530 3.960 0.010 0.000 0.222 319 G C 0.263 175.223 174.900 0.101 0.000 1.344 319 G CA 0.627 45.773 45.100 0.077 0.000 1.014 319 G HN 0.675 nan 8.290 nan 0.000 0.641 320 D N 1.930 122.419 120.400 0.150 0.000 2.703 320 D HA 0.305 4.951 4.640 0.010 0.000 0.220 320 D C 0.631 177.076 176.300 0.242 0.000 1.188 320 D CA 1.637 55.764 54.000 0.212 0.000 0.862 320 D CB 0.116 41.094 40.800 0.298 0.000 1.223 320 D HN 1.014 nan 8.370 nan 0.000 0.524 321 K N -0.599 119.887 120.400 0.143 0.000 2.610 321 K HA 0.588 4.914 4.320 0.010 0.000 0.278 321 K C -1.409 174.975 176.600 -0.361 0.000 0.964 321 K CA -1.016 55.203 56.287 -0.113 0.000 0.859 321 K CB 1.212 33.645 32.500 -0.111 0.000 1.434 321 K HN 0.237 nan 8.250 nan 0.000 0.410 322 V N -2.089 117.384 119.914 -0.734 0.000 3.130 322 V HA 0.705 4.831 4.120 0.010 0.000 0.310 322 V C -1.496 174.269 176.094 -0.549 0.000 1.158 322 V CA -1.108 60.785 62.300 -0.677 0.000 1.029 322 V CB 1.939 33.134 31.823 -1.046 0.000 1.057 322 V HN 0.877 nan 8.190 nan 0.000 0.436 323 K N 1.291 121.460 120.400 -0.385 0.000 2.378 323 K HA 0.892 5.218 4.320 0.010 0.000 0.252 323 K C -0.271 176.196 176.600 -0.222 0.000 0.931 323 K CA -0.252 55.846 56.287 -0.315 0.000 0.794 323 K CB 2.439 34.803 32.500 -0.226 0.000 1.181 323 K HN 1.122 nan 8.250 nan 0.000 0.425 324 A N 1.703 124.399 122.820 -0.206 0.000 2.580 324 A HA 0.682 5.008 4.320 0.010 0.000 0.275 324 A C -0.763 176.841 177.584 0.033 0.000 1.321 324 A CA -0.122 51.921 52.037 0.010 0.000 0.924 324 A CB 0.740 19.845 19.000 0.175 0.000 1.512 324 A HN 0.777 nan 8.150 nan 0.000 0.492 325 H N -2.205 116.866 119.070 0.001 0.000 3.003 325 H HA 0.190 4.751 4.556 0.010 0.000 0.288 325 H C -2.475 172.813 175.328 -0.067 0.000 1.152 325 H CA -0.410 55.625 56.048 -0.022 0.000 1.625 325 H CB 0.075 29.743 29.762 -0.156 0.000 2.121 325 H HN 0.591 nan 8.280 nan 0.000 0.483 326 Y N 3.027 123.501 120.300 0.291 0.000 2.681 326 Y HA 0.225 4.780 4.550 0.009 0.000 0.347 326 Y C 1.481 177.575 175.900 0.324 0.000 1.029 326 Y CA -0.048 58.218 58.100 0.276 0.000 1.279 326 Y CB 1.623 40.195 38.460 0.187 0.000 1.096 326 Y HN 0.863 nan 8.280 nan 0.000 0.580 327 G N 1.950 110.995 108.800 0.409 0.000 2.596 327 G HA2 -0.257 3.709 3.960 0.010 0.000 0.223 327 G HA3 -0.257 3.709 3.960 0.010 0.000 0.223 327 G C 0.911 175.966 174.900 0.257 0.000 1.120 327 G CA 0.928 46.212 45.100 0.306 0.000 0.752 327 G HN 0.711 nan 8.290 nan 0.000 0.596 328 G N -0.763 108.188 108.800 0.251 0.000 2.347 328 G HA2 0.499 4.465 3.960 0.010 0.000 0.314 328 G HA3 0.499 4.465 3.960 0.010 0.000 0.314 328 G C -1.616 173.480 174.900 0.326 0.000 1.126 328 G CA -0.596 44.633 45.100 0.215 0.000 0.929 328 G HN 0.191 nan 8.290 nan 0.000 0.441 329 F N 2.827 122.822 119.950 0.074 0.000 2.574 329 F HA 0.750 5.284 4.527 0.011 0.000 0.313 329 F C -0.517 175.274 175.800 -0.015 0.000 1.130 329 F CA -1.151 56.859 58.000 0.017 0.000 0.936 329 F CB 2.464 41.479 39.000 0.025 0.000 1.219 329 F HN 0.560 nan 8.300 nan 0.000 0.445 330 T N 2.861 117.100 114.554 -0.526 0.000 3.237 330 T HA 0.550 4.906 4.350 0.010 0.000 0.319 330 T C -1.721 172.650 174.700 -0.549 0.000 1.037 330 T CA -0.745 61.011 62.100 -0.574 0.000 1.048 330 T CB 0.712 69.444 68.868 -0.228 0.000 1.081 330 T HN 0.439 nan 8.240 nan 0.000 0.455 331 V N 4.485 124.071 119.914 -0.547 0.000 2.288 331 V HA 0.308 4.434 4.120 0.010 0.000 0.266 331 V C 0.650 176.735 176.094 -0.016 0.000 1.048 331 V CA -0.703 61.484 62.300 -0.189 0.000 0.842 331 V CB 0.774 32.583 31.823 -0.023 0.000 1.064 331 V HN 0.855 nan 8.190 nan 0.000 0.472 332 Q N 3.120 122.925 119.800 0.008 0.000 2.730 332 Q HA -0.030 4.316 4.340 0.010 0.000 0.255 332 Q C 0.443 176.487 176.000 0.073 0.000 1.155 332 Q CA 0.423 56.230 55.803 0.008 0.000 1.035 332 Q CB 0.353 29.071 28.738 -0.034 0.000 1.335 332 Q HN 0.971 nan 8.270 nan 0.000 0.556 333 N N -1.072 117.595 118.700 -0.054 0.000 2.513 333 N HA -0.007 4.739 4.740 0.010 0.000 0.274 333 N C 0.506 175.724 175.510 -0.486 0.000 1.189 333 N CA -0.257 52.694 53.050 -0.165 0.000 0.975 333 N CB 0.467 38.871 38.487 -0.137 0.000 1.157 333 N HN 0.564 nan 8.380 nan 0.000 0.465 334 E N 0.233 119.826 120.200 -1.012 0.000 2.352 334 E HA -0.309 4.047 4.350 0.010 0.000 0.203 334 E C 1.218 177.506 176.600 -0.520 0.000 1.024 334 E CA 1.230 56.870 56.400 -1.267 0.000 0.842 334 E CB -0.234 28.826 29.700 -1.068 0.000 0.753 334 E HN 0.747 nan 8.360 nan 0.000 0.508 335 A N 0.768 123.387 122.820 -0.335 0.000 2.066 335 A HA -0.094 4.232 4.320 0.010 0.000 0.218 335 A C 1.602 179.098 177.584 -0.146 0.000 1.157 335 A CA 0.823 52.754 52.037 -0.177 0.000 0.670 335 A CB -0.024 18.902 19.000 -0.125 0.000 0.804 335 A HN 0.157 nan 8.150 nan 0.000 0.453 336 N N 0.128 118.700 118.700 -0.212 0.000 2.276 336 N HA 0.047 4.793 4.740 0.010 0.000 0.212 336 N C -0.352 174.900 175.510 -0.431 0.000 1.127 336 N CA 0.168 53.067 53.050 -0.253 0.000 0.834 336 N CB 0.304 38.659 38.487 -0.220 0.000 1.014 336 N HN 0.297 nan 8.380 nan 0.000 0.491 337 K N -0.382 119.885 120.400 -0.221 0.000 3.274 337 K HA -0.240 4.085 4.320 0.010 0.000 0.300 337 K C -0.792 175.889 176.600 0.135 0.000 1.230 337 K CA 0.393 56.677 56.287 -0.006 0.000 0.884 337 K CB -2.371 30.030 32.500 -0.166 0.000 1.242 337 K HN 0.340 nan 8.250 nan 0.000 0.467 338 Y N -0.733 119.558 120.300 -0.015 0.000 3.091 338 Y HA -0.252 4.304 4.550 0.011 0.000 0.189 338 Y C 0.991 176.992 175.900 0.167 0.000 1.520 338 Y CA 1.252 59.415 58.100 0.105 0.000 1.121 338 Y CB -1.957 36.645 38.460 0.236 0.000 1.411 338 Y HN 0.464 nan 8.280 nan 0.000 0.459 339 Q N 1.280 121.077 119.800 -0.005 0.000 2.386 339 Q HA 0.300 4.646 4.340 0.010 0.000 0.282 339 Q C -0.011 175.976 176.000 -0.021 0.000 1.050 339 Q CA -0.083 55.723 55.803 0.006 0.000 0.918 339 Q CB 0.666 29.386 28.738 -0.030 0.000 1.266 339 Q HN 0.627 nan 8.270 nan 0.000 0.423 340 I N 2.688 123.121 120.570 -0.229 0.000 2.355 340 I HA 0.255 4.431 4.170 0.010 0.000 0.288 340 I C -1.221 174.734 176.117 -0.269 0.000 0.999 340 I CA -0.334 60.623 61.300 -0.571 0.000 1.163 340 I CB 1.397 38.484 38.000 -1.522 0.000 1.316 340 I HN 0.493 nan 8.210 nan 0.000 0.454 341 S N 7.408 123.006 115.700 -0.169 0.000 2.498 341 S HA 0.556 5.032 4.470 0.010 0.000 0.324 341 S C -0.482 174.130 174.600 0.019 0.000 1.071 341 S CA -0.631 57.537 58.200 -0.053 0.000 1.113 341 S CB 1.322 64.503 63.200 -0.032 0.000 0.976 341 S HN 0.535 nan 8.310 nan 0.000 0.462 342 V N 1.800 121.756 119.914 0.070 0.000 2.914 342 V HA 0.962 5.088 4.120 0.010 0.000 0.314 342 V C -0.714 175.558 176.094 0.297 0.000 1.084 342 V CA -0.962 61.459 62.300 0.202 0.000 0.963 342 V CB 1.780 33.627 31.823 0.041 0.000 1.025 342 V HN 0.933 nan 8.190 nan 0.000 0.432 343 N N 0.242 119.181 118.700 0.398 0.000 3.441 343 N HA 0.350 5.096 4.740 0.010 0.000 0.313 343 N C -0.579 175.077 175.510 0.243 0.000 1.526 343 N CA -0.531 52.692 53.050 0.288 0.000 0.871 343 N CB 0.442 39.026 38.487 0.162 0.000 1.779 343 N HN 0.705 nan 8.380 nan 0.000 0.529 344 K N -1.507 118.972 120.400 0.132 0.000 3.012 344 K HA -0.290 4.035 4.320 0.010 0.000 0.259 344 K C -1.097 175.506 176.600 0.006 0.000 0.989 344 K CA 0.594 56.922 56.287 0.068 0.000 0.728 344 K CB -1.784 30.759 32.500 0.071 0.000 1.260 344 K HN 0.472 nan 8.250 nan 0.000 0.480 345 Y N 1.467 121.665 120.300 -0.171 0.000 2.620 345 Y HA 0.036 4.592 4.550 0.009 0.000 0.330 345 Y C 0.348 176.107 175.900 -0.235 0.000 1.186 345 Y CA 0.468 58.303 58.100 -0.440 0.000 1.467 345 Y CB 0.504 38.588 38.460 -0.628 0.000 1.262 345 Y HN 0.076 nan 8.280 nan 0.000 0.550 346 R N 3.289 123.069 120.500 -1.200 0.000 2.740 346 R HA 0.821 5.167 4.340 0.010 0.000 0.273 346 R C -1.088 174.538 176.300 -1.124 0.000 0.998 346 R CA -0.662 54.936 56.100 -0.837 0.000 0.900 346 R CB 2.191 32.219 30.300 -0.453 0.000 1.223 346 R HN 0.990 nan 8.270 nan 0.000 0.466 347 G N -0.331 108.091 108.800 -0.631 0.000 2.341 347 G HA2 0.206 4.172 3.960 0.010 0.000 0.300 347 G HA3 0.206 4.172 3.960 0.010 0.000 0.300 347 G C -0.333 174.557 174.900 -0.015 0.000 1.706 347 G CA -0.470 44.446 45.100 -0.306 0.000 0.916 347 G HN 0.575 nan 8.290 nan 0.000 0.716 348 T N -1.386 113.151 114.554 -0.028 0.000 3.243 348 T HA 0.573 4.928 4.350 0.010 0.000 0.264 348 T C 1.210 175.886 174.700 -0.039 0.000 1.000 348 T CA 1.030 63.124 62.100 -0.010 0.000 0.901 348 T CB 0.767 69.599 68.868 -0.060 0.000 1.083 348 T HN 1.663 nan 8.240 nan 0.000 0.559 349 A N 0.289 123.153 122.820 0.074 0.000 2.600 349 A HA 0.782 5.108 4.320 0.010 0.000 0.252 349 A C 1.090 179.009 177.584 0.558 0.000 1.200 349 A CA -0.041 52.056 52.037 0.101 0.000 0.981 349 A CB 0.007 18.939 19.000 -0.113 0.000 1.207 349 A HN 1.524 nan 8.150 nan 0.000 0.577 350 G N 0.347 109.420 108.800 0.455 0.000 3.307 350 G HA2 -0.198 3.768 3.960 0.010 0.000 0.686 350 G HA3 -0.198 3.768 3.960 0.010 0.000 0.686 350 G C -0.435 174.640 174.900 0.291 0.000 0.983 350 G CA -0.124 45.178 45.100 0.337 0.000 0.804 350 G HN 0.726 nan 8.290 nan 0.000 0.531 351 N N 1.557 120.173 118.700 -0.139 0.000 2.498 351 N HA 0.415 5.161 4.740 0.010 0.000 0.277 351 N C 1.499 176.845 175.510 -0.274 0.000 1.208 351 N CA 0.449 53.106 53.050 -0.656 0.000 1.029 351 N CB 0.022 37.506 38.487 -1.672 0.000 1.403 351 N HN 0.928 nan 8.380 nan 0.000 0.500 352 A N 3.647 126.330 122.820 -0.229 0.000 2.178 352 A HA 0.098 4.424 4.320 0.010 0.000 0.211 352 A C 1.738 179.275 177.584 -0.079 0.000 1.157 352 A CA 0.173 51.988 52.037 -0.370 0.000 0.780 352 A CB 0.033 18.451 19.000 -0.971 0.000 0.828 352 A HN 0.649 nan 8.150 nan 0.000 0.476 353 L N -0.980 120.328 121.223 0.143 0.000 2.102 353 L HA -0.052 4.294 4.340 0.010 0.000 0.202 353 L C 2.766 179.693 176.870 0.096 0.000 1.076 353 L CA 1.625 56.621 54.840 0.260 0.000 0.761 353 L CB -0.439 41.675 42.059 0.091 0.000 0.921 353 L HN 0.629 nan 8.230 nan 0.000 0.444 354 M N -2.467 117.202 119.600 0.116 0.000 2.858 354 M HA 0.202 4.688 4.480 0.010 0.000 0.255 354 M C 0.557 176.822 176.300 -0.059 0.000 1.336 354 M CA 0.645 55.970 55.300 0.041 0.000 1.220 354 M CB -0.468 32.213 32.600 0.137 0.000 1.252 354 M HN -0.178 nan 8.290 nan 0.000 0.538 355 D N 2.582 122.905 120.400 -0.128 0.000 2.368 355 D HA 0.266 4.912 4.640 0.010 0.000 0.250 355 D C 1.153 177.367 176.300 -0.142 0.000 1.142 355 D CA 1.143 55.049 54.000 -0.156 0.000 0.925 355 D CB -0.598 40.056 40.800 -0.243 0.000 0.896 355 D HN 0.665 nan 8.370 nan 0.000 0.525 356 G N 0.542 109.255 108.800 -0.144 0.000 2.649 356 G HA2 -0.184 3.782 3.960 0.010 0.000 0.281 356 G HA3 -0.184 3.782 3.960 0.010 0.000 0.281 356 G C 0.173 174.974 174.900 -0.165 0.000 1.325 356 G CA -0.307 44.694 45.100 -0.164 0.000 0.916 356 G HN 0.549 nan 8.290 nan 0.000 0.562 357 A N -0.421 122.306 122.820 -0.155 0.000 2.302 357 A HA 0.675 5.000 4.320 0.010 0.000 0.295 357 A C 1.443 178.962 177.584 -0.107 0.000 1.235 357 A CA 0.984 52.935 52.037 -0.144 0.000 0.876 357 A CB 0.631 19.543 19.000 -0.148 0.000 1.133 357 A HN 1.462 nan 8.150 nan 0.000 0.533 358 S N 1.672 117.317 115.700 -0.092 0.000 2.378 358 S HA -0.184 4.292 4.470 0.010 0.000 0.221 358 S C 1.900 176.473 174.600 -0.044 0.000 1.037 358 S CA 1.765 59.930 58.200 -0.058 0.000 1.069 358 S CB -0.305 62.874 63.200 -0.034 0.000 1.006 358 S HN 0.955 nan 8.310 nan 0.000 0.423 359 Q N 2.424 122.202 119.800 -0.037 0.000 2.285 359 Q HA 0.116 4.462 4.340 0.010 0.000 0.191 359 Q C 0.270 176.249 176.000 -0.035 0.000 0.860 359 Q CA 0.453 56.240 55.803 -0.027 0.000 1.015 359 Q CB -1.054 27.674 28.738 -0.017 0.000 1.118 359 Q HN 0.523 nan 8.270 nan 0.000 0.455 360 L N -1.129 120.067 121.223 -0.045 0.000 3.060 360 L HA 0.645 4.990 4.340 0.010 0.000 0.235 360 L C -0.087 176.756 176.870 -0.046 0.000 1.868 360 L CA -1.211 53.599 54.840 -0.050 0.000 1.901 360 L CB 0.581 42.599 42.059 -0.069 0.000 2.022 360 L HN 0.074 nan 8.230 nan 0.000 0.554 361 M N -0.620 118.949 119.600 -0.051 0.000 2.471 361 M HA 0.299 4.785 4.480 0.010 0.000 0.284 361 M C 0.432 176.702 176.300 -0.050 0.000 1.203 361 M CA -0.333 54.940 55.300 -0.045 0.000 0.915 361 M CB 1.147 33.724 32.600 -0.038 0.000 1.734 361 M HN 0.668 nan 8.290 nan 0.000 0.485 362 G N 1.460 110.234 108.800 -0.044 0.000 3.615 362 G HA2 -0.325 3.641 3.960 0.010 0.000 0.463 362 G HA3 -0.325 3.641 3.960 0.010 0.000 0.463 362 G C 0.941 175.810 174.900 -0.051 0.000 0.884 362 G CA 1.612 46.686 45.100 -0.044 0.000 0.733 362 G HN 0.933 nan 8.290 nan 0.000 1.300 363 E N -0.263 119.910 120.200 -0.045 0.000 2.236 363 E HA -0.269 4.087 4.350 0.010 0.000 0.205 363 E C 2.325 178.886 176.600 -0.065 0.000 1.028 363 E CA 1.593 57.963 56.400 -0.049 0.000 0.827 363 E CB -0.175 29.501 29.700 -0.040 0.000 0.735 363 E HN 0.489 nan 8.360 nan 0.000 0.470 364 N N 0.101 118.760 118.700 -0.069 0.000 2.171 364 N HA -0.137 4.609 4.740 0.010 0.000 0.184 364 N C 1.865 177.314 175.510 -0.101 0.000 1.021 364 N CA 0.882 53.879 53.050 -0.088 0.000 0.854 364 N CB -0.237 38.201 38.487 -0.081 0.000 0.994 364 N HN 0.231 nan 8.380 nan 0.000 0.426 365 R N 1.010 121.457 120.500 -0.090 0.000 2.107 365 R HA -0.111 4.235 4.340 0.010 0.000 0.223 365 R C 2.063 178.299 176.300 -0.107 0.000 1.138 365 R CA 2.524 58.564 56.100 -0.100 0.000 0.900 365 R CB -1.014 29.235 30.300 -0.085 0.000 0.814 365 R HN 0.218 nan 8.270 nan 0.000 0.437 366 T N 0.358 114.859 114.554 -0.089 0.000 2.858 366 T HA -0.261 4.095 4.350 0.010 0.000 0.263 366 T C 1.596 176.239 174.700 -0.095 0.000 1.072 366 T CA 1.880 63.928 62.100 -0.086 0.000 1.141 366 T CB -0.731 68.099 68.868 -0.062 0.000 0.821 366 T HN 0.626 nan 8.240 nan 0.000 0.517 367 M N 1.666 121.206 119.600 -0.101 0.000 2.866 367 M HA 0.371 4.857 4.480 0.010 0.000 0.231 367 M C 0.508 176.731 176.300 -0.129 0.000 1.302 367 M CA 0.210 55.448 55.300 -0.103 0.000 1.083 367 M CB -0.354 32.179 32.600 -0.112 0.000 1.499 367 M HN 0.237 nan 8.290 nan 0.000 0.451 368 T N -1.555 112.903 114.554 -0.160 0.000 3.884 368 T HA 0.461 4.817 4.350 0.010 0.000 0.284 368 T C -0.482 174.001 174.700 -0.362 0.000 0.961 368 T CA -0.508 61.459 62.100 -0.222 0.000 1.071 368 T CB -0.347 68.407 68.868 -0.190 0.000 1.121 368 T HN 0.429 nan 8.240 nan 0.000 0.496 369 I N 2.039 122.413 120.570 -0.328 0.000 2.406 369 I HA 0.438 4.614 4.170 0.010 0.000 0.290 369 I C 0.873 176.801 176.117 -0.314 0.000 0.999 369 I CA -1.115 60.003 61.300 -0.304 0.000 1.124 369 I CB 1.574 39.495 38.000 -0.131 0.000 1.289 369 I HN 0.286 nan 8.210 nan 0.000 0.441 370 H N 2.812 121.914 119.070 0.052 0.000 2.451 370 H HA 0.112 4.674 4.556 0.009 0.000 0.294 370 H C 0.782 176.091 175.328 -0.031 0.000 1.028 370 H CA 0.133 56.204 56.048 0.039 0.000 1.349 370 H CB 0.059 29.830 29.762 0.016 0.000 1.444 370 H HN 0.490 nan 8.280 nan 0.000 0.538 371 N N 1.199 119.917 118.700 0.030 0.000 2.292 371 N HA -0.085 4.661 4.740 0.010 0.000 0.258 371 N C 1.155 176.675 175.510 0.015 0.000 1.261 371 N CA 1.488 54.529 53.050 -0.014 0.000 0.845 371 N CB 0.258 38.762 38.487 0.028 0.000 1.064 371 N HN 0.664 nan 8.380 nan 0.000 0.471 372 G N 2.035 110.843 108.800 0.013 0.000 2.153 372 G HA2 -0.241 3.725 3.960 0.010 0.000 0.252 372 G HA3 -0.241 3.725 3.960 0.010 0.000 0.252 372 G C 0.210 175.226 174.900 0.192 0.000 0.994 372 G CA 0.307 45.464 45.100 0.095 0.000 0.698 372 G HN 0.505 nan 8.290 nan 0.000 0.521 373 M N -0.708 119.017 119.600 0.208 0.000 2.471 373 M HA 0.680 5.166 4.480 0.010 0.000 0.309 373 M C -0.171 176.574 176.300 0.742 0.000 1.186 373 M CA -1.524 54.003 55.300 0.378 0.000 1.008 373 M CB 0.717 33.517 32.600 0.333 0.000 1.551 373 M HN -0.035 nan 8.290 nan 0.000 0.477 374 F N 1.713 121.856 119.950 0.321 0.000 2.313 374 F HA 0.290 4.823 4.527 0.009 0.000 0.369 374 F C 0.069 176.111 175.800 0.404 0.000 1.109 374 F CA -1.519 56.715 58.000 0.390 0.000 1.132 374 F CB -0.379 38.776 39.000 0.258 0.000 1.291 374 F HN 0.315 nan 8.300 nan 0.000 0.496 375 F N 2.663 122.902 119.950 0.481 0.000 2.568 375 F HA 0.029 4.562 4.527 0.010 0.000 0.394 375 F C 0.682 176.463 175.800 -0.031 0.000 1.032 375 F CA 1.016 58.958 58.000 -0.098 0.000 1.242 375 F CB 0.325 39.173 39.000 -0.252 0.000 0.966 375 F HN 0.386 nan 8.300 nan 0.000 0.560 376 S N 2.738 118.216 115.700 -0.369 0.000 2.634 376 S HA 0.885 5.361 4.470 0.010 0.000 0.296 376 S C -0.697 173.737 174.600 -0.277 0.000 1.104 376 S CA 0.107 58.210 58.200 -0.163 0.000 0.920 376 S CB 1.646 64.896 63.200 0.084 0.000 1.111 376 S HN 0.965 nan 8.310 nan 0.000 0.493 377 T N -0.088 114.374 114.554 -0.153 0.000 2.840 377 T HA 0.328 4.684 4.350 0.010 0.000 0.317 377 T C -0.349 174.327 174.700 -0.040 0.000 1.401 377 T CA -0.718 61.323 62.100 -0.098 0.000 1.028 377 T CB 0.275 69.100 68.868 -0.071 0.000 1.317 377 T HN 0.805 nan 8.240 nan 0.000 0.495 378 Y N 1.244 121.552 120.300 0.012 0.000 2.769 378 Y HA 0.288 4.843 4.550 0.010 0.000 0.368 378 Y C 0.389 176.288 175.900 -0.002 0.000 1.130 378 Y CA 0.102 58.204 58.100 0.004 0.000 1.435 378 Y CB -0.948 37.522 38.460 0.016 0.000 1.474 378 Y HN 0.736 nan 8.280 nan 0.000 0.464 379 D N -0.742 119.621 120.400 -0.062 0.000 2.742 379 D HA 0.132 4.778 4.640 0.010 0.000 0.302 379 D C -0.440 175.736 176.300 -0.207 0.000 1.588 379 D CA -0.353 53.602 54.000 -0.074 0.000 0.873 379 D CB -0.220 40.527 40.800 -0.088 0.000 1.418 379 D HN 0.252 nan 8.370 nan 0.000 0.420 380 R N 1.491 121.833 120.500 -0.263 0.000 3.130 380 R HA 0.155 4.501 4.340 0.010 0.000 0.261 380 R C -1.758 174.423 176.300 -0.198 0.000 1.683 380 R CA -0.230 55.627 56.100 -0.405 0.000 1.095 380 R CB 0.132 29.796 30.300 -1.060 0.000 1.421 380 R HN -0.153 nan 8.270 nan 0.000 0.454 381 D N 2.307 122.660 120.400 -0.078 0.000 2.545 381 D HA 0.085 4.731 4.640 0.010 0.000 0.227 381 D C -0.630 175.701 176.300 0.051 0.000 1.150 381 D CA 0.276 54.277 54.000 0.002 0.000 1.046 381 D CB 0.040 40.845 40.800 0.008 0.000 1.098 381 D HN 0.605 nan 8.370 nan 0.000 0.502 382 N N 2.769 121.523 118.700 0.089 0.000 2.538 382 N HA 0.045 4.791 4.740 0.010 0.000 0.291 382 N C -0.286 175.355 175.510 0.218 0.000 1.323 382 N CA -0.644 52.521 53.050 0.192 0.000 0.934 382 N CB 0.559 39.235 38.487 0.316 0.000 1.255 382 N HN 0.426 nan 8.380 nan 0.000 0.509 383 D N -0.959 119.554 120.400 0.188 0.000 2.315 383 D HA 0.118 4.764 4.640 0.010 0.000 0.275 383 D C 1.351 177.760 176.300 0.182 0.000 1.218 383 D CA -0.260 53.882 54.000 0.237 0.000 1.040 383 D CB 0.066 41.013 40.800 0.245 0.000 1.123 383 D HN -0.012 nan 8.370 nan 0.000 0.541 384 G N -2.810 106.109 108.800 0.199 0.000 2.945 384 G HA2 -0.028 3.938 3.960 0.010 0.000 0.225 384 G HA3 -0.028 3.938 3.960 0.010 0.000 0.225 384 G C -0.626 174.389 174.900 0.192 0.000 1.046 384 G CA -0.511 44.669 45.100 0.135 0.000 0.842 384 G HN 0.350 nan 8.290 nan 0.000 0.543 385 W N 3.053 124.365 121.300 0.020 0.000 2.510 385 W HA 0.433 5.099 4.660 0.010 0.000 0.388 385 W C -0.412 176.109 176.519 0.003 0.000 1.092 385 W CA -1.574 55.774 57.345 0.006 0.000 1.562 385 W CB -0.042 29.417 29.460 -0.001 0.000 1.603 385 W HN -0.205 nan 8.180 nan 0.000 0.396 386 L N 6.814 128.195 121.223 0.263 0.000 2.407 386 L HA 0.196 4.542 4.340 0.010 0.000 0.282 386 L C 0.306 177.190 176.870 0.023 0.000 1.110 386 L CA 0.812 55.711 54.840 0.099 0.000 0.863 386 L CB -0.148 41.960 42.059 0.082 0.000 1.207 386 L HN 0.438 nan 8.230 nan 0.000 0.454 387 T N 0.321 114.819 114.554 -0.093 0.000 3.193 387 T HA 0.084 4.440 4.350 0.010 0.000 0.332 387 T C 0.665 175.280 174.700 -0.143 0.000 1.208 387 T CA -0.204 61.804 62.100 -0.154 0.000 1.080 387 T CB 1.422 70.081 68.868 -0.348 0.000 1.180 387 T HN 0.393 nan 8.240 nan 0.000 0.469 388 S N 2.132 117.774 115.700 -0.096 0.000 2.474 388 S HA -0.012 4.464 4.470 0.010 0.000 0.235 388 S C 0.635 175.176 174.600 -0.097 0.000 0.997 388 S CA 0.909 59.064 58.200 -0.076 0.000 0.949 388 S CB -0.588 62.583 63.200 -0.049 0.000 0.766 388 S HN 0.809 nan 8.310 nan 0.000 0.517 389 D N 1.782 122.098 120.400 -0.139 0.000 2.348 389 D HA 0.136 4.782 4.640 0.010 0.000 0.259 389 D C -1.058 175.132 176.300 -0.182 0.000 1.296 389 D CA -1.931 51.978 54.000 -0.151 0.000 0.931 389 D CB 1.232 41.926 40.800 -0.176 0.000 1.067 389 D HN 0.190 nan 8.370 nan 0.000 0.503 390 P HA -0.105 nan 4.420 nan 0.000 0.229 390 P C 0.889 178.133 177.300 -0.093 0.000 1.160 390 P CA 0.570 63.611 63.100 -0.098 0.000 0.777 390 P CB 0.345 32.014 31.700 -0.052 0.000 0.814 391 R N -0.004 120.440 120.500 -0.094 0.000 2.235 391 R HA 0.082 4.428 4.340 0.010 0.000 0.213 391 R C 0.969 177.218 176.300 -0.085 0.000 1.059 391 R CA 0.651 56.716 56.100 -0.059 0.000 0.997 391 R CB -0.085 30.181 30.300 -0.056 0.000 0.884 391 R HN 0.198 nan 8.270 nan 0.000 0.462 392 K N 1.632 121.891 120.400 -0.234 0.000 2.404 392 K HA 0.238 4.564 4.320 0.010 0.000 0.257 392 K C -0.856 175.339 176.600 -0.675 0.000 1.026 392 K CA -0.085 55.927 56.287 -0.458 0.000 0.951 392 K CB 1.478 33.565 32.500 -0.688 0.000 1.203 392 K HN 0.009 nan 8.250 nan 0.000 0.446 393 Q N 0.895 120.528 119.800 -0.277 0.000 2.340 393 Q HA 0.189 4.535 4.340 0.010 0.000 0.276 393 Q C 0.233 176.355 176.000 0.203 0.000 1.048 393 Q CA -0.728 55.044 55.803 -0.052 0.000 0.832 393 Q CB 1.900 30.616 28.738 -0.037 0.000 1.373 393 Q HN 0.608 nan 8.270 nan 0.000 0.409 394 c N 0.450 119.238 118.600 0.313 0.000 2.399 394 c HA -0.119 4.457 4.570 0.010 0.000 0.296 394 c C 2.247 175.984 174.090 -0.588 0.000 1.415 394 c CA 1.624 57.910 56.329 -0.072 0.000 1.798 394 c CB -0.656 41.752 42.510 -0.170 0.000 1.802 394 c HN 0.849 nan 8.230 nan 0.000 0.549 395 S N -0.496 115.061 115.700 -0.239 0.000 2.566 395 S HA 0.036 4.512 4.470 0.010 0.000 0.234 395 S C 1.822 176.428 174.600 0.010 0.000 1.075 395 S CA 0.305 58.455 58.200 -0.083 0.000 0.926 395 S CB -0.147 63.164 63.200 0.185 0.000 0.811 395 S HN 0.569 nan 8.310 nan 0.000 0.518 396 K N 0.895 121.310 120.400 0.025 0.000 2.211 396 K HA -0.031 4.294 4.320 0.010 0.000 0.204 396 K C 0.394 176.891 176.600 -0.171 0.000 1.047 396 K CA 0.992 57.266 56.287 -0.022 0.000 0.935 396 K CB 0.000 32.507 32.500 0.011 0.000 0.728 396 K HN 0.606 nan 8.250 nan 0.000 0.452 397 E N -0.372 119.765 120.200 -0.106 0.000 2.281 397 E HA 0.107 4.463 4.350 0.010 0.000 0.257 397 E C -0.353 176.185 176.600 -0.102 0.000 0.971 397 E CA -0.775 55.548 56.400 -0.130 0.000 0.839 397 E CB 0.973 30.747 29.700 0.124 0.000 1.238 397 E HN -0.033 nan 8.360 nan 0.000 0.412 398 D N -0.524 119.853 120.400 -0.040 0.000 2.978 398 D HA -0.156 4.490 4.640 0.010 0.000 0.205 398 D C 0.380 176.654 176.300 -0.043 0.000 1.093 398 D CA 1.579 55.549 54.000 -0.050 0.000 1.006 398 D CB -1.334 39.367 40.800 -0.165 0.000 1.116 398 D HN 0.923 nan 8.370 nan 0.000 0.419 399 G N 0.138 108.924 108.800 -0.023 0.000 2.325 399 G HA2 0.283 4.249 3.960 0.010 0.000 0.274 399 G HA3 0.283 4.249 3.960 0.010 0.000 0.274 399 G C 0.690 175.641 174.900 0.085 0.000 0.921 399 G CA 1.338 46.453 45.100 0.026 0.000 1.340 399 G HN 1.349 nan 8.290 nan 0.000 0.447 400 G N -0.839 108.051 108.800 0.150 0.000 2.340 400 G HA2 0.639 4.605 3.960 0.010 0.000 0.282 400 G HA3 0.639 4.605 3.960 0.010 0.000 0.282 400 G C 0.089 175.009 174.900 0.033 0.000 1.312 400 G CA 0.311 45.519 45.100 0.179 0.000 0.942 400 G HN 2.033 nan 8.290 nan 0.000 0.495 401 G N -1.043 107.517 108.800 -0.399 0.000 2.372 401 G HA2 0.638 4.604 3.960 0.010 0.000 0.323 401 G HA3 0.638 4.604 3.960 0.010 0.000 0.323 401 G C -0.842 173.253 174.900 -1.340 0.000 1.152 401 G CA -0.258 44.162 45.100 -1.134 0.000 0.906 401 G HN 1.039 nan 8.290 nan 0.000 0.460 402 W N 2.765 122.771 121.300 -2.156 0.000 3.161 402 W HA 0.266 4.935 4.660 0.014 0.000 0.314 402 W C -1.246 174.227 176.519 -1.744 0.000 1.245 402 W CA -1.358 54.718 57.345 -2.115 0.000 1.191 402 W CB 1.231 29.490 29.460 -2.002 0.000 1.392 402 W HN 0.426 nan 8.180 nan 0.000 0.568 403 W N 4.630 125.158 121.300 -1.286 0.000 2.429 403 W HA 0.102 4.767 4.660 0.009 0.000 0.431 403 W C -0.861 175.507 176.519 -0.252 0.000 1.038 403 W CA -0.008 56.993 57.345 -0.574 0.000 1.635 403 W CB -0.918 28.271 29.460 -0.452 0.000 1.721 403 W HN 0.082 nan 8.180 nan 0.000 0.366 404 Y N 2.408 122.792 120.300 0.139 0.000 2.365 404 Y HA 0.038 4.593 4.550 0.009 0.000 0.340 404 Y C 0.727 176.764 175.900 0.229 0.000 1.016 404 Y CA -0.765 57.482 58.100 0.245 0.000 1.196 404 Y CB 0.469 39.024 38.460 0.159 0.000 1.167 404 Y HN 0.243 nan 8.280 nan 0.000 0.509 405 N N 3.030 121.982 118.700 0.420 0.000 2.776 405 N HA 0.171 4.917 4.740 0.010 0.000 0.245 405 N C -0.358 175.217 175.510 0.109 0.000 1.121 405 N CA -0.891 52.280 53.050 0.202 0.000 0.852 405 N CB 0.323 38.872 38.487 0.104 0.000 1.142 405 N HN 0.559 nan 8.380 nan 0.000 0.514 406 R N 2.166 122.711 120.500 0.075 0.000 2.727 406 R HA -0.269 4.077 4.340 0.010 0.000 0.224 406 R C -0.695 175.484 176.300 -0.202 0.000 0.789 406 R CA 1.176 57.207 56.100 -0.115 0.000 0.532 406 R CB -1.657 28.562 30.300 -0.136 0.000 1.130 406 R HN 0.747 nan 8.270 nan 0.000 0.511 407 c N -0.992 117.532 118.600 -0.126 0.000 2.794 407 c HA 0.306 4.882 4.570 0.010 0.000 0.443 407 c C -0.001 174.328 174.090 0.398 0.000 1.484 407 c CA 0.445 56.811 56.329 0.062 0.000 2.501 407 c CB 0.483 42.960 42.510 -0.055 0.000 2.715 407 c HN 0.875 nan 8.230 nan 0.000 0.570 408 H N -1.293 117.874 119.070 0.162 0.000 3.112 408 H HA 0.523 5.084 4.556 0.008 0.000 0.347 408 H C -0.478 174.947 175.328 0.161 0.000 1.188 408 H CA 0.170 56.447 56.048 0.381 0.000 1.240 408 H CB 1.135 31.175 29.762 0.463 0.000 1.920 408 H HN 0.086 nan 8.280 nan 0.000 0.535 409 A N 1.859 124.856 122.820 0.296 0.000 2.303 409 A HA 0.674 5.000 4.320 0.010 0.000 0.217 409 A C 0.618 178.227 177.584 0.041 0.000 1.205 409 A CA 0.517 52.564 52.037 0.017 0.000 0.875 409 A CB 0.127 19.054 19.000 -0.121 0.000 0.910 409 A HN 1.108 nan 8.150 nan 0.000 0.501 410 A N -0.479 122.552 122.820 0.352 0.000 2.566 410 A HA 0.630 4.956 4.320 0.010 0.000 0.297 410 A C -0.977 176.615 177.584 0.012 0.000 1.059 410 A CA -0.464 51.673 52.037 0.166 0.000 0.691 410 A CB 0.768 19.777 19.000 0.015 0.000 1.282 410 A HN 0.104 nan 8.150 nan 0.000 0.401 411 N N 1.219 119.768 118.700 -0.252 0.000 2.646 411 N HA 0.392 5.138 4.740 0.010 0.000 0.296 411 N C -3.130 171.895 175.510 -0.808 0.000 1.886 411 N CA -1.233 51.320 53.050 -0.828 0.000 0.855 411 N CB 1.239 39.245 38.487 -0.801 0.000 1.336 411 N HN 0.318 nan 8.380 nan 0.000 0.496 412 P HA 0.231 nan 4.420 nan 0.000 0.271 412 P C -0.147 176.700 177.300 -0.754 0.000 1.244 412 P CA 0.254 62.982 63.100 -0.620 0.000 0.793 412 P CB 0.423 31.857 31.700 -0.444 0.000 0.984 413 N N -2.850 115.492 118.700 -0.597 0.000 2.828 413 N HA -0.155 4.591 4.740 0.010 0.000 0.248 413 N C 0.873 176.218 175.510 -0.274 0.000 1.044 413 N CA 1.393 54.136 53.050 -0.511 0.000 0.851 413 N CB -2.054 36.240 38.487 -0.321 0.000 1.136 413 N HN 0.571 nan 8.380 nan 0.000 0.572 414 G N -0.189 108.436 108.800 -0.290 0.000 2.679 414 G HA2 0.225 4.191 3.960 0.010 0.000 0.158 414 G HA3 0.225 4.191 3.960 0.010 0.000 0.158 414 G C 0.110 175.008 174.900 -0.003 0.000 1.702 414 G CA -0.092 44.922 45.100 -0.143 0.000 1.041 414 G HN 0.130 nan 8.290 nan 0.000 0.507 415 R N -0.909 119.620 120.500 0.049 0.000 2.514 415 R HA 0.208 4.553 4.340 0.010 0.000 0.301 415 R C -1.405 174.907 176.300 0.021 0.000 0.962 415 R CA -0.719 55.411 56.100 0.051 0.000 0.882 415 R CB 1.677 31.992 30.300 0.024 0.000 1.143 415 R HN 0.476 nan 8.270 nan 0.000 0.452 416 Y N 2.841 123.102 120.300 -0.065 0.000 2.650 416 Y HA -0.001 4.557 4.550 0.014 0.000 0.342 416 Y C -0.826 175.000 175.900 -0.123 0.000 1.110 416 Y CA 0.217 58.303 58.100 -0.024 0.000 1.438 416 Y CB 0.030 38.535 38.460 0.073 0.000 1.181 416 Y HN 0.380 nan 8.280 nan 0.000 0.526 417 Y N 5.588 125.540 120.300 -0.581 0.000 2.331 417 Y HA 0.140 4.692 4.550 0.003 0.000 0.338 417 Y C -0.247 175.316 175.900 -0.561 0.000 0.976 417 Y CA -0.863 56.963 58.100 -0.457 0.000 1.137 417 Y CB 0.638 38.773 38.460 -0.542 0.000 1.172 417 Y HN 0.628 nan 8.280 nan 0.000 0.478 418 W N 4.765 125.861 121.300 -0.339 0.000 2.419 418 W HA 0.376 5.023 4.660 -0.022 0.000 0.312 418 W C 0.642 176.683 176.519 -0.796 0.000 1.323 418 W CA 0.827 57.956 57.345 -0.360 0.000 1.293 418 W CB 0.819 30.248 29.460 -0.053 0.000 1.324 418 W HN 0.873 nan 8.180 nan 0.000 0.512 419 G N 3.075 110.595 108.800 -2.132 0.000 2.232 419 G HA2 -0.147 3.819 3.960 0.010 0.000 0.226 419 G HA3 -0.147 3.819 3.960 0.010 0.000 0.226 419 G C 0.865 174.505 174.900 -2.099 0.000 0.996 419 G CA 0.480 44.557 45.100 -1.704 0.000 0.626 419 G HN 1.648 nan 8.290 nan 0.000 0.509 420 G N -0.247 107.400 108.800 -1.921 0.000 5.005 420 G HA2 -0.215 3.751 3.960 0.010 0.000 0.251 420 G HA3 -0.215 3.751 3.960 0.010 0.000 0.251 420 G C 0.371 174.834 174.900 -0.729 0.000 1.536 420 G CA 0.746 45.111 45.100 -1.225 0.000 1.060 420 G HN 1.335 nan 8.290 nan 0.000 0.683 421 Q N 1.587 120.949 119.800 -0.730 0.000 2.304 421 Q HA 0.461 4.807 4.340 0.010 0.000 0.301 421 Q C -0.056 175.940 176.000 -0.006 0.000 1.063 421 Q CA 1.203 56.835 55.803 -0.286 0.000 0.947 421 Q CB 0.650 29.226 28.738 -0.270 0.000 1.201 421 Q HN 1.181 nan 8.270 nan 0.000 0.389 422 Y N -2.536 117.669 120.300 -0.159 0.000 2.713 422 Y HA 0.651 5.202 4.550 0.001 0.000 0.335 422 Y C -1.228 174.695 175.900 0.040 0.000 1.222 422 Y CA -1.537 56.486 58.100 -0.127 0.000 1.061 422 Y CB 0.682 38.899 38.460 -0.405 0.000 1.314 422 Y HN 0.514 nan 8.280 nan 0.000 0.453 423 T N -1.253 113.111 114.554 -0.317 0.000 2.956 423 T HA 0.251 4.607 4.350 0.010 0.000 0.312 423 T C 0.535 174.910 174.700 -0.542 0.000 1.151 423 T CA -0.434 61.328 62.100 -0.562 0.000 1.024 423 T CB 1.038 69.554 68.868 -0.587 0.000 1.140 423 T HN 1.471 nan 8.240 nan 0.000 0.473 424 W N 2.865 123.711 121.300 -0.757 0.000 2.231 424 W HA -0.334 4.335 4.660 0.015 0.000 0.323 424 W C 0.171 176.640 176.519 -0.084 0.000 1.306 424 W CA 2.273 59.471 57.345 -0.246 0.000 1.323 424 W CB -1.745 27.483 29.460 -0.387 0.000 1.120 424 W HN 0.770 nan 8.180 nan 0.000 0.503 425 D N 0.033 119.644 120.400 -1.316 0.000 2.355 425 D HA -0.024 4.622 4.640 0.010 0.000 0.253 425 D C 1.571 177.609 176.300 -0.436 0.000 1.187 425 D CA 0.884 54.209 54.000 -1.125 0.000 0.900 425 D CB -0.835 39.068 40.800 -1.496 0.000 0.915 425 D HN 0.346 nan 8.370 nan 0.000 0.516 426 M N -0.573 118.919 119.600 -0.180 0.000 2.429 426 M HA 0.278 4.764 4.480 0.010 0.000 0.230 426 M C 0.948 177.369 176.300 0.201 0.000 1.469 426 M CA -0.148 55.173 55.300 0.035 0.000 1.097 426 M CB 0.351 33.029 32.600 0.131 0.000 1.490 426 M HN 0.009 nan 8.290 nan 0.000 0.556 427 A N 1.583 124.583 122.820 0.301 0.000 2.483 427 A HA 0.023 4.349 4.320 0.010 0.000 0.238 427 A C 1.161 178.920 177.584 0.292 0.000 1.070 427 A CA 0.259 52.530 52.037 0.390 0.000 0.770 427 A CB 0.191 19.460 19.000 0.448 0.000 1.008 427 A HN 0.444 nan 8.150 nan 0.000 0.497 428 K N 0.189 120.757 120.400 0.280 0.000 2.103 428 K HA -0.169 4.157 4.320 0.010 0.000 0.207 428 K C 0.605 177.457 176.600 0.420 0.000 1.048 428 K CA 2.007 58.465 56.287 0.286 0.000 0.930 428 K CB -0.179 32.467 32.500 0.244 0.000 0.716 428 K HN 0.899 nan 8.250 nan 0.000 0.444 429 H N -2.003 117.162 119.070 0.159 0.000 2.510 429 H HA 0.140 4.701 4.556 0.009 0.000 0.266 429 H C 0.812 176.266 175.328 0.210 0.000 1.146 429 H CA -0.103 56.039 56.048 0.157 0.000 0.993 429 H CB 1.184 31.025 29.762 0.133 0.000 1.727 429 H HN 0.530 nan 8.280 nan 0.000 0.590 430 G N 1.718 110.736 108.800 0.364 0.000 2.623 430 G HA2 -0.449 3.517 3.960 0.010 0.000 0.241 430 G HA3 -0.449 3.517 3.960 0.010 0.000 0.241 430 G C 1.106 176.296 174.900 0.484 0.000 1.114 430 G CA 1.108 46.462 45.100 0.423 0.000 0.682 430 G HN 0.545 nan 8.290 nan 0.000 0.524 431 T N 0.459 115.242 114.554 0.382 0.000 2.716 431 T HA 0.328 4.684 4.350 0.010 0.000 0.335 431 T C 0.466 175.320 174.700 0.257 0.000 1.081 431 T CA 0.862 63.147 62.100 0.308 0.000 1.073 431 T CB 0.678 69.683 68.868 0.229 0.000 0.993 431 T HN 0.767 nan 8.240 nan 0.000 0.547 432 D N 0.434 120.824 120.400 -0.017 0.000 2.741 432 D HA 0.152 4.798 4.640 0.010 0.000 0.233 432 D C -0.327 176.009 176.300 0.060 0.000 1.160 432 D CA -0.744 53.032 54.000 -0.372 0.000 1.003 432 D CB -0.501 39.745 40.800 -0.923 0.000 1.064 432 D HN 0.678 nan 8.370 nan 0.000 0.503 433 D N -0.056 120.451 120.400 0.179 0.000 2.264 433 D HA 0.499 5.145 4.640 0.010 0.000 0.250 433 D C 0.673 177.069 176.300 0.160 0.000 1.113 433 D CA -0.557 53.528 54.000 0.141 0.000 0.871 433 D CB 1.408 42.310 40.800 0.169 0.000 1.167 433 D HN 0.427 nan 8.370 nan 0.000 0.447 434 G N 0.172 108.975 108.800 0.006 0.000 2.317 434 G HA2 0.037 4.003 3.960 0.010 0.000 0.445 434 G HA3 0.037 4.003 3.960 0.010 0.000 0.445 434 G C -0.395 174.426 174.900 -0.132 0.000 1.486 434 G CA -0.595 44.502 45.100 -0.005 0.000 0.991 434 G HN 0.552 nan 8.290 nan 0.000 0.660 435 V N 0.589 120.437 119.914 -0.110 0.000 2.085 435 V HA 0.166 4.292 4.120 0.010 0.000 0.231 435 V C 1.516 177.589 176.094 -0.036 0.000 1.738 435 V CA 0.968 63.197 62.300 -0.117 0.000 1.660 435 V CB -1.485 30.305 31.823 -0.055 0.000 1.514 435 V HN 1.562 nan 8.190 nan 0.000 0.477 436 V N -0.676 119.215 119.914 -0.039 0.000 2.532 436 V HA 0.578 4.704 4.120 0.010 0.000 0.295 436 V C -0.491 175.735 176.094 0.219 0.000 1.041 436 V CA -0.905 61.450 62.300 0.092 0.000 0.926 436 V CB 1.969 33.837 31.823 0.074 0.000 0.992 436 V HN 0.677 nan 8.190 nan 0.000 0.457 437 W N 6.859 128.197 121.300 0.064 0.000 2.391 437 W HA 0.409 5.073 4.660 0.006 0.000 0.312 437 W C 0.325 176.917 176.519 0.122 0.000 1.003 437 W CA -0.857 56.555 57.345 0.111 0.000 1.375 437 W CB 2.123 31.671 29.460 0.147 0.000 1.253 437 W HN 0.745 nan 8.180 nan 0.000 0.416 438 M N 2.813 122.387 119.600 -0.042 0.000 2.117 438 M HA -0.243 4.243 4.480 0.010 0.000 0.262 438 M C 1.585 177.839 176.300 -0.077 0.000 1.065 438 M CA 1.746 57.003 55.300 -0.073 0.000 1.114 438 M CB -0.341 32.182 32.600 -0.128 0.000 1.361 438 M HN 0.409 nan 8.290 nan 0.000 0.408 439 N N -1.243 117.325 118.700 -0.220 0.000 2.585 439 N HA -0.194 4.552 4.740 0.010 0.000 0.188 439 N C 1.147 176.776 175.510 0.197 0.000 1.102 439 N CA 1.029 54.033 53.050 -0.076 0.000 0.920 439 N CB 0.072 38.452 38.487 -0.179 0.000 0.963 439 N HN 0.492 nan 8.380 nan 0.000 0.447 440 W N 0.363 121.724 121.300 0.100 0.000 2.942 440 W HA 0.249 4.919 4.660 0.017 0.000 0.260 440 W C 1.130 177.663 176.519 0.023 0.000 1.101 440 W CA 0.335 57.772 57.345 0.154 0.000 1.436 440 W CB 0.557 30.214 29.460 0.328 0.000 0.883 440 W HN -0.307 nan 8.180 nan 0.000 0.646 441 K N 0.218 120.599 120.400 -0.032 0.000 2.521 441 K HA 0.365 4.691 4.320 0.010 0.000 0.213 441 K C 0.420 176.980 176.600 -0.066 0.000 1.223 441 K CA 0.745 56.847 56.287 -0.308 0.000 1.013 441 K CB 0.669 32.791 32.500 -0.631 0.000 1.017 441 K HN 0.054 nan 8.250 nan 0.000 0.591 442 G N 1.310 110.108 108.800 -0.004 0.000 2.757 442 G HA2 -0.248 3.717 3.960 0.010 0.000 0.686 442 G HA3 -0.248 3.717 3.960 0.010 0.000 0.686 442 G C 0.608 175.488 174.900 -0.032 0.000 1.452 442 G CA 0.016 45.116 45.100 0.001 0.000 0.922 442 G HN -0.017 nan 8.290 nan 0.000 0.588 443 S N -0.120 115.464 115.700 -0.194 0.000 2.462 443 S HA -0.185 4.291 4.470 0.010 0.000 0.251 443 S C 0.818 174.835 174.600 -0.972 0.000 1.018 443 S CA 2.588 60.435 58.200 -0.587 0.000 0.988 443 S CB -0.200 62.524 63.200 -0.793 0.000 0.766 443 S HN 0.570 nan 8.310 nan 0.000 0.504 444 W N 0.293 121.664 121.300 0.118 0.000 1.817 444 W HA 0.551 5.212 4.660 0.002 0.000 0.289 444 W C -0.628 176.088 176.519 0.327 0.000 0.841 444 W CA -0.680 56.700 57.345 0.058 0.000 2.216 444 W CB 0.289 29.636 29.460 -0.188 0.000 2.396 444 W HN 0.027 nan 8.180 nan 0.000 0.421 445 Y N 1.023 121.539 120.300 0.361 0.000 2.252 445 Y HA 0.383 4.951 4.550 0.029 0.000 0.321 445 Y C -0.551 175.359 175.900 0.018 0.000 1.208 445 Y CA -1.297 56.894 58.100 0.151 0.000 1.258 445 Y CB 0.533 39.033 38.460 0.066 0.000 1.235 445 Y HN -0.113 nan 8.280 nan 0.000 0.408 446 S N 4.873 120.603 115.700 0.051 0.000 2.693 446 S HA 0.828 5.304 4.470 0.010 0.000 0.276 446 S C -0.157 174.661 174.600 0.363 0.000 1.192 446 S CA -0.327 57.868 58.200 -0.008 0.000 0.994 446 S CB 0.669 63.676 63.200 -0.323 0.000 1.012 446 S HN 0.718 nan 8.310 nan 0.000 0.550 447 M N 0.904 120.729 119.600 0.376 0.000 2.861 447 M HA 0.517 5.003 4.480 0.010 0.000 0.294 447 M C 0.882 177.373 176.300 0.317 0.000 1.185 447 M CA -0.781 54.876 55.300 0.595 0.000 0.809 447 M CB 1.031 33.823 32.600 0.319 0.000 1.722 447 M HN 0.608 nan 8.290 nan 0.000 0.496 448 R N 0.690 120.960 120.500 -0.383 0.000 2.057 448 R HA 0.217 4.563 4.340 0.010 0.000 0.224 448 R C -0.410 175.715 176.300 -0.292 0.000 1.136 448 R CA 1.510 57.079 56.100 -0.884 0.000 0.968 448 R CB 0.418 29.937 30.300 -1.301 0.000 0.863 448 R HN 0.421 nan 8.270 nan 0.000 0.433 449 K N -0.377 119.890 120.400 -0.222 0.000 2.443 449 K HA 0.348 4.673 4.320 0.010 0.000 0.252 449 K C -1.532 174.990 176.600 -0.131 0.000 0.933 449 K CA -0.705 55.491 56.287 -0.152 0.000 0.792 449 K CB 2.296 34.687 32.500 -0.181 0.000 1.185 449 K HN -0.076 nan 8.250 nan 0.000 0.425 450 M N 2.536 122.060 119.600 -0.127 0.000 2.031 450 M HA 0.241 4.726 4.480 0.010 0.000 0.273 450 M C -1.330 174.875 176.300 -0.158 0.000 0.904 450 M CA -0.126 55.080 55.300 -0.156 0.000 0.963 450 M CB 1.166 33.681 32.600 -0.141 0.000 1.707 450 M HN 0.564 nan 8.290 nan 0.000 0.427 451 S N 3.689 119.285 115.700 -0.174 0.000 2.767 451 S HA 0.944 5.420 4.470 0.010 0.000 0.300 451 S C -0.378 174.134 174.600 -0.147 0.000 1.123 451 S CA -0.962 57.149 58.200 -0.149 0.000 0.992 451 S CB 1.622 64.727 63.200 -0.158 0.000 1.138 451 S HN 0.736 nan 8.310 nan 0.000 0.550 452 M N 1.653 121.182 119.600 -0.119 0.000 2.213 452 M HA 0.315 4.801 4.480 0.010 0.000 0.243 452 M C -1.475 174.763 176.300 -0.103 0.000 0.979 452 M CA -0.454 54.776 55.300 -0.116 0.000 1.037 452 M CB 1.979 34.578 32.600 -0.001 0.000 2.200 452 M HN 0.658 nan 8.290 nan 0.000 0.465 453 K N 3.139 123.437 120.400 -0.169 0.000 2.244 453 K HA 0.784 5.110 4.320 0.010 0.000 0.260 453 K C -0.789 175.841 176.600 0.050 0.000 0.951 453 K CA -0.701 55.559 56.287 -0.044 0.000 0.826 453 K CB 2.041 34.490 32.500 -0.085 0.000 1.108 453 K HN 0.581 nan 8.250 nan 0.000 0.433 454 I N -1.330 119.419 120.570 0.299 0.000 3.474 454 I HA 0.704 4.880 4.170 0.010 0.000 0.294 454 I C -0.197 176.266 176.117 0.577 0.000 1.185 454 I CA -1.001 60.559 61.300 0.433 0.000 1.003 454 I CB 1.094 39.295 38.000 0.335 0.000 1.327 454 I HN 0.839 nan 8.210 nan 0.000 0.541 455 R N 0.290 121.017 120.500 0.379 0.000 2.741 455 R HA 0.481 4.826 4.340 0.010 0.000 0.276 455 R C -2.766 173.602 176.300 0.114 0.000 1.028 455 R CA -1.056 55.103 56.100 0.099 0.000 0.865 455 R CB 1.853 31.969 30.300 -0.306 0.000 1.268 455 R HN 0.564 nan 8.270 nan 0.000 0.475 456 P HA 0.171 nan 4.420 nan 0.000 0.322 456 P C -0.054 177.342 177.300 0.160 0.000 1.414 456 P CA 0.229 63.380 63.100 0.085 0.000 0.876 456 P CB 0.031 31.761 31.700 0.050 0.000 2.176 457 F N 0.000 119.944 119.950 -0.010 0.000 2.286 457 F HA 0.000 4.533 4.527 0.009 0.000 0.279 457 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 457 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 457 F HN 0.000 nan 8.300 nan 0.000 0.574