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 1fzc_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 SMKIRPFF 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 0.000 176.943 176.870 0.122 0.000 1.165 151 L CA 0.000 54.910 54.840 0.117 0.000 0.813 151 L CB 0.000 42.191 42.059 0.221 0.000 0.961 152 Y N 1.124 121.423 120.300 -0.001 0.000 2.578 152 Y HA 0.331 4.880 4.550 -0.003 0.000 0.297 152 Y C 1.518 177.417 175.900 -0.001 0.000 1.176 152 Y CA 0.325 58.424 58.100 -0.001 0.000 1.315 152 Y CB -1.023 37.436 38.460 -0.001 0.000 1.031 152 Y HN 0.244 nan 8.280 nan 0.000 0.524 153 I N 1.472 121.701 120.570 -0.568 0.000 2.916 153 I HA -0.186 3.989 4.170 0.007 0.000 0.267 153 I C 0.429 176.410 176.117 -0.227 0.000 1.263 153 I CA 0.875 61.868 61.300 -0.511 0.000 1.471 153 I CB -0.759 37.009 38.000 -0.388 0.000 1.089 153 I HN 0.347 nan 8.210 nan 0.000 0.468 154 D N 1.689 122.011 120.400 -0.130 0.000 2.504 154 D HA -0.049 4.595 4.640 0.007 0.000 0.243 154 D C 1.470 177.745 176.300 -0.042 0.000 1.203 154 D CA 0.154 54.116 54.000 -0.064 0.000 0.847 154 D CB 0.060 40.842 40.800 -0.031 0.000 0.973 154 D HN 0.632 nan 8.370 nan 0.000 0.490 155 E N 0.021 120.185 120.200 -0.060 0.000 2.099 155 E HA -0.118 4.236 4.350 0.007 0.000 0.191 155 E C 1.727 178.310 176.600 -0.029 0.000 0.962 155 E CA 0.585 56.972 56.400 -0.022 0.000 0.826 155 E CB -0.706 28.994 29.700 -0.000 0.000 0.788 155 E HN 0.071 nan 8.360 nan 0.000 0.461 156 T N -0.022 114.500 114.554 -0.052 0.000 3.026 156 T HA -0.102 4.253 4.350 0.007 0.000 0.271 156 T C 1.883 176.564 174.700 -0.032 0.000 1.149 156 T CA 1.089 63.163 62.100 -0.043 0.000 1.088 156 T CB -0.571 68.261 68.868 -0.059 0.000 0.857 156 T HN 0.083 nan 8.240 nan 0.000 0.551 157 V N 1.128 121.024 119.914 -0.029 0.000 2.591 157 V HA 0.057 4.182 4.120 0.007 0.000 0.249 157 V C 2.238 178.324 176.094 -0.014 0.000 1.053 157 V CA 1.543 63.830 62.300 -0.021 0.000 1.068 157 V CB -0.754 31.058 31.823 -0.019 0.000 0.689 157 V HN 0.635 nan 8.190 nan 0.000 0.462 158 N N -1.440 117.254 118.700 -0.011 0.000 2.171 158 N HA 0.098 4.842 4.740 0.007 0.000 0.212 158 N C 1.473 176.980 175.510 -0.005 0.000 1.184 158 N CA 0.349 53.395 53.050 -0.006 0.000 0.888 158 N CB 0.721 39.207 38.487 -0.002 0.000 1.038 158 N HN 0.313 nan 8.380 nan 0.000 0.517 159 S N 0.100 115.795 115.700 -0.008 0.000 3.049 159 S HA 0.166 4.640 4.470 0.007 0.000 0.182 159 S C 1.297 175.891 174.600 -0.008 0.000 0.725 159 S CA 0.022 58.218 58.200 -0.006 0.000 0.811 159 S CB -0.175 63.023 63.200 -0.003 0.000 0.801 159 S HN 0.237 nan 8.310 nan 0.000 0.627 160 N N 2.118 120.810 118.700 -0.013 0.000 2.039 160 N HA 0.024 4.768 4.740 0.007 0.000 0.193 160 N C 1.810 177.311 175.510 -0.013 0.000 1.044 160 N CA 1.404 54.446 53.050 -0.014 0.000 0.847 160 N CB -0.785 37.691 38.487 -0.020 0.000 1.030 160 N HN 0.380 nan 8.380 nan 0.000 0.422 161 I N 1.344 121.904 120.570 -0.016 0.000 2.145 161 I HA -0.238 3.937 4.170 0.007 0.000 0.244 161 I C -0.772 175.339 176.117 -0.010 0.000 1.075 161 I CA 1.405 62.697 61.300 -0.013 0.000 1.332 161 I CB -1.241 36.750 38.000 -0.015 0.000 1.033 161 I HN 0.149 nan 8.210 nan 0.000 0.410 162 P HA -0.172 nan 4.420 nan 0.000 0.216 162 P C 1.666 178.962 177.300 -0.006 0.000 1.150 162 P CA 2.064 65.160 63.100 -0.007 0.000 0.837 162 P CB -0.313 31.383 31.700 -0.006 0.000 0.786 163 T N -3.685 110.865 114.554 -0.006 0.000 2.812 163 T HA -0.080 4.275 4.350 0.007 0.000 0.264 163 T C 1.779 176.476 174.700 -0.006 0.000 1.042 163 T CA 0.958 63.055 62.100 -0.006 0.000 1.140 163 T CB -1.229 67.636 68.868 -0.005 0.000 0.870 163 T HN 0.007 nan 8.240 nan 0.000 0.445 164 N N 1.792 120.488 118.700 -0.007 0.000 2.094 164 N HA -0.044 4.700 4.740 0.007 0.000 0.191 164 N C 1.952 177.458 175.510 -0.006 0.000 1.023 164 N CA 1.450 54.496 53.050 -0.007 0.000 0.857 164 N CB -0.429 38.053 38.487 -0.008 0.000 1.013 164 N HN 0.409 nan 8.380 nan 0.000 0.426 165 L N 0.760 121.979 121.223 -0.007 0.000 2.275 165 L HA -0.078 4.266 4.340 0.007 0.000 0.215 165 L C 2.611 179.478 176.870 -0.006 0.000 1.119 165 L CA 0.691 55.527 54.840 -0.006 0.000 0.790 165 L CB -0.174 41.881 42.059 -0.006 0.000 0.919 165 L HN 0.120 nan 8.230 nan 0.000 0.443 166 R N -0.670 119.826 120.500 -0.006 0.000 2.057 166 R HA -0.097 4.247 4.340 0.007 0.000 0.229 166 R C 2.271 178.567 176.300 -0.006 0.000 1.136 166 R CA 1.200 57.297 56.100 -0.005 0.000 0.952 166 R CB -0.250 30.047 30.300 -0.005 0.000 0.848 166 R HN 0.121 nan 8.270 nan 0.000 0.430 167 V N 1.316 121.227 119.914 -0.006 0.000 2.261 167 V HA -0.251 3.873 4.120 0.007 0.000 0.246 167 V C 2.233 178.323 176.094 -0.006 0.000 1.047 167 V CA 1.471 63.767 62.300 -0.006 0.000 1.015 167 V CB -0.471 31.348 31.823 -0.005 0.000 0.642 167 V HN 0.220 nan 8.190 nan 0.000 0.446 168 L N -0.120 121.100 121.223 -0.006 0.000 2.042 168 L HA -0.171 4.173 4.340 0.007 0.000 0.210 168 L C 2.538 179.404 176.870 -0.006 0.000 1.076 168 L CA 1.959 56.795 54.840 -0.006 0.000 0.749 168 L CB -1.330 40.726 42.059 -0.005 0.000 0.893 168 L HN 0.319 nan 8.230 nan 0.000 0.432 169 R N -0.507 119.989 120.500 -0.006 0.000 2.083 169 R HA -0.162 4.183 4.340 0.007 0.000 0.237 169 R C 2.359 178.654 176.300 -0.007 0.000 1.137 169 R CA 1.857 57.953 56.100 -0.007 0.000 0.951 169 R CB -0.032 30.265 30.300 -0.006 0.000 0.851 169 R HN 0.497 nan 8.270 nan 0.000 0.434 170 S N 1.065 116.761 115.700 -0.007 0.000 2.368 170 S HA -0.178 4.296 4.470 0.007 0.000 0.224 170 S C 2.038 176.632 174.600 -0.009 0.000 1.029 170 S CA 1.250 59.446 58.200 -0.008 0.000 0.988 170 S CB -0.639 62.556 63.200 -0.008 0.000 0.838 170 S HN 0.585 nan 8.310 nan 0.000 0.462 171 I N 0.784 121.348 120.570 -0.009 0.000 2.286 171 I HA -0.081 4.093 4.170 0.007 0.000 0.248 171 I C 2.053 178.163 176.117 -0.011 0.000 1.115 171 I CA 1.390 62.684 61.300 -0.011 0.000 1.392 171 I CB -0.349 37.645 38.000 -0.011 0.000 1.065 171 I HN 0.167 nan 8.210 nan 0.000 0.418 172 L N 0.542 121.759 121.223 -0.010 0.000 2.056 172 L HA -0.104 4.241 4.340 0.007 0.000 0.207 172 L C 2.631 179.495 176.870 -0.011 0.000 1.078 172 L CA 1.530 56.364 54.840 -0.010 0.000 0.749 172 L CB -0.674 41.380 42.059 -0.008 0.000 0.901 172 L HN 0.293 nan 8.230 nan 0.000 0.433 173 E N -0.209 119.985 120.200 -0.010 0.000 2.106 173 E HA -0.221 4.134 4.350 0.007 0.000 0.192 173 E C 1.895 178.488 176.600 -0.012 0.000 0.984 173 E CA 0.982 57.376 56.400 -0.010 0.000 0.806 173 E CB -0.183 29.511 29.700 -0.009 0.000 0.750 173 E HN 0.395 nan 8.360 nan 0.000 0.458 174 N N 1.324 120.016 118.700 -0.012 0.000 2.120 174 N HA -0.148 4.596 4.740 0.007 0.000 0.188 174 N C 1.832 177.333 175.510 -0.016 0.000 1.024 174 N CA 1.001 54.042 53.050 -0.014 0.000 0.852 174 N CB -0.029 38.450 38.487 -0.014 0.000 1.003 174 N HN 0.174 nan 8.380 nan 0.000 0.424 175 L N 0.685 121.898 121.223 -0.016 0.000 2.141 175 L HA -0.057 4.287 4.340 0.007 0.000 0.209 175 L C 2.815 179.675 176.870 -0.017 0.000 1.094 175 L CA 0.714 55.543 54.840 -0.018 0.000 0.763 175 L CB -0.412 41.636 42.059 -0.019 0.000 0.908 175 L HN 0.230 nan 8.230 nan 0.000 0.437 176 R N 0.249 120.740 120.500 -0.015 0.000 2.092 176 R HA -0.118 4.227 4.340 0.007 0.000 0.231 176 R C 2.290 178.581 176.300 -0.016 0.000 1.119 176 R CA 1.696 57.787 56.100 -0.015 0.000 0.970 176 R CB -0.014 30.279 30.300 -0.013 0.000 0.864 176 R HN 0.288 nan 8.270 nan 0.000 0.440 177 S N 0.954 116.645 115.700 -0.015 0.000 2.387 177 S HA -0.044 4.431 4.470 0.007 0.000 0.226 177 S C 1.696 176.286 174.600 -0.018 0.000 1.026 177 S CA 0.962 59.152 58.200 -0.016 0.000 0.972 177 S CB -0.075 63.116 63.200 -0.014 0.000 0.814 177 S HN 0.356 nan 8.310 nan 0.000 0.477 178 K N 1.127 121.516 120.400 -0.019 0.000 2.063 178 K HA -0.016 4.308 4.320 0.007 0.000 0.208 178 K C 1.991 178.577 176.600 -0.023 0.000 1.048 178 K CA 1.321 57.595 56.287 -0.022 0.000 0.928 178 K CB -0.414 32.072 32.500 -0.023 0.000 0.713 178 K HN 0.335 nan 8.250 nan 0.000 0.442 179 I N 1.528 122.084 120.570 -0.023 0.000 2.163 179 I HA -0.351 3.823 4.170 0.007 0.000 0.243 179 I C 2.622 178.725 176.117 -0.024 0.000 1.085 179 I CA 1.482 62.768 61.300 -0.023 0.000 1.347 179 I CB -0.433 37.554 38.000 -0.021 0.000 1.044 179 I HN 0.269 nan 8.210 nan 0.000 0.408 180 Q N 1.350 121.138 119.800 -0.021 0.000 2.124 180 Q HA -0.244 4.100 4.340 0.007 0.000 0.202 180 Q C 1.925 177.910 176.000 -0.025 0.000 0.977 180 Q CA 1.638 57.428 55.803 -0.022 0.000 0.850 180 Q CB -0.469 28.257 28.738 -0.019 0.000 0.901 180 Q HN 0.182 nan 8.270 nan 0.000 0.429 181 K N 0.901 121.286 120.400 -0.024 0.000 2.057 181 K HA 0.003 4.327 4.320 0.007 0.000 0.206 181 K C 1.843 178.424 176.600 -0.031 0.000 1.050 181 K CA 1.350 57.622 56.287 -0.027 0.000 0.935 181 K CB -0.435 32.051 32.500 -0.024 0.000 0.715 181 K HN 0.393 nan 8.250 nan 0.000 0.439 182 L N 0.571 121.775 121.223 -0.031 0.000 2.131 182 L HA -0.144 4.201 4.340 0.007 0.000 0.210 182 L C 2.126 178.973 176.870 -0.038 0.000 1.092 182 L CA 1.460 56.279 54.840 -0.034 0.000 0.759 182 L CB -0.423 41.617 42.059 -0.032 0.000 0.903 182 L HN 0.273 nan 8.230 nan 0.000 0.435 183 E N -0.686 119.493 120.200 -0.035 0.000 2.107 183 E HA -0.176 4.178 4.350 0.007 0.000 0.191 183 E C 2.329 178.901 176.600 -0.046 0.000 0.982 183 E CA 1.174 57.551 56.400 -0.038 0.000 0.809 183 E CB -0.095 29.586 29.700 -0.032 0.000 0.756 183 E HN 0.278 nan 8.360 nan 0.000 0.459 184 S N 0.829 116.502 115.700 -0.044 0.000 2.382 184 S HA -0.171 4.303 4.470 0.007 0.000 0.228 184 S C 1.446 176.005 174.600 -0.069 0.000 1.027 184 S CA 1.472 59.641 58.200 -0.052 0.000 0.991 184 S CB -0.168 63.007 63.200 -0.042 0.000 0.823 184 S HN 0.157 nan 8.310 nan 0.000 0.469 185 D N 0.617 120.980 120.400 -0.062 0.000 2.117 185 D HA -0.040 4.604 4.640 0.007 0.000 0.198 185 D C 2.046 178.291 176.300 -0.092 0.000 0.982 185 D CA 0.991 54.948 54.000 -0.073 0.000 0.828 185 D CB -0.532 40.237 40.800 -0.051 0.000 0.967 185 D HN 0.292 nan 8.370 nan 0.000 0.464 186 V N 0.801 120.670 119.914 -0.074 0.000 2.358 186 V HA -0.207 3.918 4.120 0.007 0.000 0.246 186 V C 2.569 178.605 176.094 -0.096 0.000 1.047 186 V CA 1.856 64.111 62.300 -0.074 0.000 1.035 186 V CB -0.615 31.176 31.823 -0.053 0.000 0.658 186 V HN 0.251 nan 8.190 nan 0.000 0.452 187 S N 0.649 116.292 115.700 -0.095 0.000 2.368 187 S HA -0.158 4.316 4.470 0.007 0.000 0.224 187 S C 2.120 176.618 174.600 -0.170 0.000 1.029 187 S CA 1.609 59.746 58.200 -0.106 0.000 0.988 187 S CB -0.317 62.836 63.200 -0.079 0.000 0.838 187 S HN 0.568 nan 8.310 nan 0.000 0.462 188 A N 1.168 123.854 122.820 -0.222 0.000 1.877 188 A HA -0.127 4.198 4.320 0.007 0.000 0.216 188 A C 2.254 179.425 177.584 -0.688 0.000 1.186 188 A CA 2.048 53.836 52.037 -0.414 0.000 0.620 188 A CB -1.291 17.475 19.000 -0.390 0.000 0.822 188 A HN 0.622 nan 8.150 nan 0.000 0.443 189 Q N -0.108 119.405 119.800 -0.479 0.000 2.135 189 Q HA -0.164 4.180 4.340 0.007 0.000 0.204 189 Q C 1.972 177.864 176.000 -0.180 0.000 0.981 189 Q CA 2.279 57.890 55.803 -0.320 0.000 0.856 189 Q CB -0.506 28.171 28.738 -0.102 0.000 0.902 189 Q HN 0.733 nan 8.270 nan 0.000 0.425 190 M N -0.838 118.672 119.600 -0.150 0.000 2.229 190 M HA -0.102 4.383 4.480 0.007 0.000 0.264 190 M C 1.713 177.972 176.300 -0.068 0.000 1.063 190 M CA 1.458 56.710 55.300 -0.079 0.000 1.114 190 M CB -0.504 32.059 32.600 -0.062 0.000 1.387 190 M HN 0.091 nan 8.290 nan 0.000 0.420 191 E N 0.596 120.722 120.200 -0.124 0.000 2.051 191 E HA -0.149 4.206 4.350 0.007 0.000 0.192 191 E C 1.822 178.466 176.600 0.073 0.000 0.991 191 E CA 1.543 57.910 56.400 -0.054 0.000 0.799 191 E CB -0.333 29.303 29.700 -0.107 0.000 0.748 191 E HN 0.452 nan 8.360 nan 0.000 0.449 192 Y N -0.541 119.754 120.300 -0.009 0.000 2.207 192 Y HA -0.192 4.363 4.550 0.007 0.000 0.287 192 Y C 2.344 178.240 175.900 -0.007 0.000 1.156 192 Y CA 0.290 58.386 58.100 -0.008 0.000 1.182 192 Y CB -1.083 37.371 38.460 -0.010 0.000 0.979 192 Y HN 0.153 nan 8.280 nan 0.000 0.521 193 C N -0.067 119.317 119.300 0.140 0.000 2.511 193 C HA -0.029 4.436 4.460 0.007 0.000 0.277 193 C C 2.353 177.375 174.990 0.053 0.000 1.451 193 C CA 0.064 59.129 59.018 0.077 0.000 1.735 193 C CB -1.583 26.184 27.740 0.045 0.000 1.704 193 C HN 0.424 nan 8.230 nan 0.000 0.571 194 R N 0.434 120.968 120.500 0.056 0.000 2.280 194 R HA -0.011 4.334 4.340 0.007 0.000 0.207 194 R C 0.454 176.775 176.300 0.035 0.000 1.043 194 R CA 0.738 56.860 56.100 0.038 0.000 1.006 194 R CB -0.070 30.251 30.300 0.034 0.000 0.885 194 R HN 0.486 nan 8.270 nan 0.000 0.467 195 T N 1.268 115.847 114.554 0.043 0.000 2.885 195 T HA 0.422 4.777 4.350 0.007 0.000 0.285 195 T C -2.362 172.352 174.700 0.024 0.000 1.019 195 T CA -1.611 60.505 62.100 0.027 0.000 1.010 195 T CB 2.266 71.147 68.868 0.021 0.000 1.022 195 T HN -0.061 nan 8.240 nan 0.000 0.466 196 P HA 0.461 nan 4.420 nan 0.000 0.285 196 P C -0.333 176.970 177.300 0.005 0.000 1.269 196 P CA -0.657 62.450 63.100 0.012 0.000 0.844 196 P CB 0.568 32.274 31.700 0.010 0.000 1.094 197 C N -0.085 119.218 119.300 0.005 0.000 2.595 197 C HA 0.806 5.270 4.460 0.007 0.000 0.384 197 C C 0.757 175.746 174.990 -0.001 0.000 1.289 197 C CA -0.176 58.841 59.018 -0.001 0.000 2.372 197 C CB -0.114 27.627 27.740 0.001 0.000 2.593 197 C HN 0.782 nan 8.230 nan 0.000 0.639 198 T N -0.722 113.829 114.554 -0.005 0.000 2.901 198 T HA 0.822 5.177 4.350 0.007 0.000 0.293 198 T C -0.577 174.119 174.700 -0.006 0.000 1.084 198 T CA -0.255 61.842 62.100 -0.004 0.000 1.008 198 T CB 1.228 70.093 68.868 -0.005 0.000 1.170 198 T HN 2.036 nan 8.240 nan 0.000 0.509 199 V N -1.967 117.944 119.914 -0.005 0.000 3.114 199 V HA 0.888 5.012 4.120 0.007 0.000 0.308 199 V C -0.668 175.422 176.094 -0.007 0.000 1.168 199 V CA -0.994 61.302 62.300 -0.007 0.000 1.015 199 V CB 1.875 33.697 31.823 -0.003 0.000 1.050 199 V HN 1.009 nan 8.190 nan 0.000 0.433 200 S N 0.826 116.520 115.700 -0.009 0.000 2.653 200 S HA 0.425 4.899 4.470 0.007 0.000 0.272 200 S C -0.547 174.053 174.600 -0.000 0.000 1.221 200 S CA -0.344 57.852 58.200 -0.006 0.000 1.149 200 S CB 0.701 63.895 63.200 -0.009 0.000 1.029 200 S HN 0.894 nan 8.310 nan 0.000 0.481 201 c N 4.235 122.839 118.600 0.006 0.000 2.125 201 c HA 0.369 4.944 4.570 0.007 0.000 0.355 201 c C 0.735 174.835 174.090 0.017 0.000 1.047 201 c CA -1.572 54.767 56.329 0.018 0.000 1.501 201 c CB -1.615 40.905 42.510 0.017 0.000 1.783 201 c HN 0.694 nan 8.230 nan 0.000 0.455 202 N N 1.946 120.665 118.700 0.032 0.000 2.407 202 N HA 0.159 4.904 4.740 0.007 0.000 0.250 202 N C -0.338 175.172 175.510 -0.001 0.000 1.236 202 N CA 0.453 53.518 53.050 0.024 0.000 0.879 202 N CB 0.666 39.180 38.487 0.045 0.000 1.088 202 N HN 0.537 nan 8.380 nan 0.000 0.450 203 I N 3.517 124.073 120.570 -0.023 0.000 2.321 203 I HA 0.212 4.386 4.170 0.007 0.000 0.291 203 I C -1.747 174.322 176.117 -0.079 0.000 0.998 203 I CA -1.798 59.470 61.300 -0.053 0.000 1.227 203 I CB 0.907 38.888 38.000 -0.032 0.000 1.368 203 I HN 0.279 nan 8.210 nan 0.000 0.466 204 P HA -0.036 nan 4.420 nan 0.000 0.263 204 P C 1.013 178.280 177.300 -0.055 0.000 1.175 204 P CA -0.074 62.930 63.100 -0.160 0.000 0.761 204 P CB 0.604 32.103 31.700 -0.333 0.000 0.794 205 V N 2.856 122.748 119.914 -0.037 0.000 2.343 205 V HA -0.134 3.991 4.120 0.007 0.000 0.247 205 V C 1.409 177.511 176.094 0.013 0.000 1.051 205 V CA 1.239 63.532 62.300 -0.012 0.000 1.036 205 V CB -0.208 31.606 31.823 -0.015 0.000 0.654 205 V HN 0.442 nan 8.190 nan 0.000 0.451 206 V N 0.326 120.265 119.914 0.042 0.000 2.572 206 V HA 0.417 4.541 4.120 0.007 0.000 0.291 206 V C 0.155 176.301 176.094 0.086 0.000 1.039 206 V CA 0.739 63.074 62.300 0.057 0.000 1.055 206 V CB 1.322 33.185 31.823 0.067 0.000 0.969 206 V HN 0.437 nan 8.190 nan 0.000 0.482 207 S N 3.506 119.221 115.700 0.024 0.000 2.697 207 S HA 1.011 5.485 4.470 0.007 0.000 0.289 207 S C -0.259 174.316 174.600 -0.042 0.000 1.149 207 S CA 0.107 58.309 58.200 0.002 0.000 0.850 207 S CB 1.849 65.046 63.200 -0.006 0.000 1.151 207 S HN 1.492 nan 8.310 nan 0.000 0.491 208 G N 0.789 109.551 108.800 -0.063 0.000 2.341 208 G HA2 0.284 4.249 3.960 0.007 0.000 0.299 208 G HA3 0.284 4.249 3.960 0.007 0.000 0.299 208 G C -0.573 174.278 174.900 -0.082 0.000 1.274 208 G CA -0.490 44.569 45.100 -0.069 0.000 0.853 208 G HN 0.579 nan 8.290 nan 0.000 0.493 209 K N -0.020 120.340 120.400 -0.066 0.000 2.103 209 K HA 0.152 4.476 4.320 0.007 0.000 0.204 209 K C 0.377 176.929 176.600 -0.081 0.000 1.052 209 K CA 1.849 58.099 56.287 -0.063 0.000 0.945 209 K CB 0.026 32.510 32.500 -0.026 0.000 0.722 209 K HN 0.580 nan 8.250 nan 0.000 0.443 210 E N -2.608 117.543 120.200 -0.082 0.000 2.415 210 E HA 0.140 4.494 4.350 0.007 0.000 0.271 210 E C 0.085 176.612 176.600 -0.120 0.000 1.094 210 E CA -0.710 55.637 56.400 -0.088 0.000 0.881 210 E CB -0.079 29.591 29.700 -0.051 0.000 1.581 210 E HN -0.159 nan 8.360 nan 0.000 0.460 211 c N -0.115 118.411 118.600 -0.123 0.000 2.419 211 c HA -0.039 4.535 4.570 0.007 0.000 0.283 211 c C 2.158 176.131 174.090 -0.195 0.000 1.373 211 c CA 1.301 57.515 56.329 -0.192 0.000 1.781 211 c CB -0.885 41.544 42.510 -0.134 0.000 1.886 211 c HN 0.843 nan 8.230 nan 0.000 0.520 212 E N 1.662 121.770 120.200 -0.153 0.000 2.112 212 E HA -0.158 4.197 4.350 0.007 0.000 0.190 212 E C 2.092 178.644 176.600 -0.079 0.000 0.979 212 E CA 1.319 57.641 56.400 -0.131 0.000 0.814 212 E CB -0.430 29.202 29.700 -0.113 0.000 0.762 212 E HN 0.680 nan 8.360 nan 0.000 0.460 213 E N -0.013 120.148 120.200 -0.065 0.000 2.150 213 E HA -0.141 4.213 4.350 0.007 0.000 0.193 213 E C 1.981 178.517 176.600 -0.106 0.000 0.985 213 E CA 1.082 57.447 56.400 -0.058 0.000 0.814 213 E CB -0.110 29.569 29.700 -0.036 0.000 0.752 213 E HN 0.405 nan 8.360 nan 0.000 0.466 214 I N 0.884 121.352 120.570 -0.169 0.000 2.353 214 I HA -0.205 3.969 4.170 0.007 0.000 0.248 214 I C 2.580 178.565 176.117 -0.220 0.000 1.119 214 I CA 0.616 61.776 61.300 -0.234 0.000 1.417 214 I CB -0.128 37.610 38.000 -0.437 0.000 1.078 214 I HN 0.244 nan 8.210 nan 0.000 0.421 215 I N 0.861 121.307 120.570 -0.208 0.000 2.315 215 I HA -0.289 3.886 4.170 0.007 0.000 0.248 215 I C 2.618 178.674 176.117 -0.103 0.000 1.117 215 I CA 1.456 62.667 61.300 -0.149 0.000 1.404 215 I CB -0.093 37.828 38.000 -0.132 0.000 1.071 215 I HN 0.133 nan 8.210 nan 0.000 0.419 216 R N 0.490 120.933 120.500 -0.095 0.000 2.189 216 R HA -0.092 4.252 4.340 0.007 0.000 0.223 216 R C 1.672 177.929 176.300 -0.071 0.000 1.092 216 R CA 0.801 56.855 56.100 -0.077 0.000 0.989 216 R CB -0.049 30.207 30.300 -0.074 0.000 0.876 216 R HN 0.316 nan 8.270 nan 0.000 0.457 217 K N -0.542 119.811 120.400 -0.078 0.000 2.505 217 K HA 0.074 4.398 4.320 0.007 0.000 0.192 217 K C 0.734 177.304 176.600 -0.051 0.000 1.025 217 K CA 0.583 56.833 56.287 -0.062 0.000 1.086 217 K CB 0.786 33.249 32.500 -0.061 0.000 0.840 217 K HN 0.383 nan 8.250 nan 0.000 0.514 218 G N 0.800 109.568 108.800 -0.054 0.000 2.195 218 G HA2 -0.218 3.746 3.960 0.007 0.000 0.224 218 G HA3 -0.218 3.746 3.960 0.007 0.000 0.224 218 G C 0.399 175.282 174.900 -0.028 0.000 0.990 218 G CA -0.306 44.772 45.100 -0.037 0.000 0.639 218 G HN 0.420 nan 8.290 nan 0.000 0.514 219 G N 1.070 109.843 108.800 -0.045 0.000 2.494 219 G HA2 0.485 4.449 3.960 0.007 0.000 0.297 219 G HA3 0.485 4.449 3.960 0.007 0.000 0.297 219 G C 0.757 175.642 174.900 -0.024 0.000 0.971 219 G CA 0.775 45.869 45.100 -0.010 0.000 1.378 219 G HN 0.840 nan 8.290 nan 0.000 0.456 220 E N 1.060 121.271 120.200 0.020 0.000 2.473 220 E HA 0.012 4.366 4.350 0.007 0.000 0.204 220 E C 0.702 177.324 176.600 0.038 0.000 0.994 220 E CA 0.020 56.427 56.400 0.012 0.000 0.945 220 E CB 0.234 29.934 29.700 0.001 0.000 0.990 220 E HN 0.412 nan 8.360 nan 0.000 0.493 221 T N -0.635 113.958 114.554 0.065 0.000 2.902 221 T HA 0.455 4.809 4.350 0.007 0.000 0.283 221 T C 0.063 174.824 174.700 0.101 0.000 1.009 221 T CA -0.809 61.324 62.100 0.055 0.000 1.051 221 T CB 1.803 70.663 68.868 -0.014 0.000 0.999 221 T HN -0.067 nan 8.240 nan 0.000 0.474 222 S N 2.560 118.306 115.700 0.077 0.000 2.505 222 S HA 0.503 4.977 4.470 0.007 0.000 0.276 222 S C 0.073 174.627 174.600 -0.077 0.000 1.274 222 S CA -0.624 57.594 58.200 0.031 0.000 1.053 222 S CB -0.206 63.085 63.200 0.151 0.000 0.919 222 S HN 0.954 nan 8.310 nan 0.000 0.490 223 E N 1.863 121.808 120.200 -0.426 0.000 2.373 223 E HA 0.123 4.477 4.350 0.007 0.000 0.272 223 E C -1.148 175.128 176.600 -0.541 0.000 1.231 223 E CA -0.950 55.213 56.400 -0.394 0.000 0.906 223 E CB 0.416 29.984 29.700 -0.220 0.000 1.397 223 E HN 0.473 nan 8.360 nan 0.000 0.410 224 M N 1.876 121.331 119.600 -0.242 0.000 2.246 224 M HA 0.276 4.761 4.480 0.007 0.000 0.350 224 M C -1.679 174.471 176.300 -0.251 0.000 1.406 224 M CA 0.213 55.444 55.300 -0.116 0.000 1.089 224 M CB -0.004 32.598 32.600 0.003 0.000 1.782 224 M HN 0.537 nan 8.290 nan 0.000 0.457 225 Y N 3.477 123.728 120.300 -0.083 0.000 2.602 225 Y HA 0.523 5.077 4.550 0.007 0.000 0.342 225 Y C -0.755 175.102 175.900 -0.072 0.000 1.029 225 Y CA -0.941 57.110 58.100 -0.082 0.000 1.080 225 Y CB 1.357 39.757 38.460 -0.101 0.000 1.284 225 Y HN 0.543 nan 8.280 nan 0.000 0.485 226 L N 3.803 125.076 121.223 0.082 0.000 2.292 226 L HA 0.582 4.926 4.340 0.007 0.000 0.284 226 L C -0.522 176.308 176.870 -0.065 0.000 1.065 226 L CA -0.519 54.316 54.840 -0.009 0.000 0.806 226 L CB 0.427 42.479 42.059 -0.012 0.000 1.175 226 L HN 0.527 nan 8.230 nan 0.000 0.431 227 I N 1.200 121.646 120.570 -0.208 0.000 2.785 227 I HA 0.594 4.769 4.170 0.007 0.000 0.302 227 I C -0.819 175.083 176.117 -0.357 0.000 1.069 227 I CA -0.744 60.394 61.300 -0.271 0.000 1.045 227 I CB 2.031 39.852 38.000 -0.298 0.000 1.236 227 I HN 0.708 nan 8.210 nan 0.000 0.429 228 Q N 5.497 125.163 119.800 -0.223 0.000 3.244 228 Q HA 0.413 4.757 4.340 0.007 0.000 0.249 228 Q C -2.232 173.711 176.000 -0.095 0.000 0.951 228 Q CA -1.683 54.025 55.803 -0.158 0.000 0.740 228 Q CB 1.386 30.075 28.738 -0.082 0.000 1.334 228 Q HN 0.541 nan 8.270 nan 0.000 0.448 229 P HA -0.098 nan 4.420 nan 0.000 0.218 229 P C -0.278 177.027 177.300 0.009 0.000 1.146 229 P CA 1.192 64.278 63.100 -0.024 0.000 0.813 229 P CB 0.281 31.996 31.700 0.025 0.000 0.778 230 D N -2.338 118.075 120.400 0.021 0.000 2.936 230 D HA 0.190 4.835 4.640 0.007 0.000 0.238 230 D C 0.850 177.165 176.300 0.024 0.000 1.248 230 D CA -0.500 53.517 54.000 0.028 0.000 0.903 230 D CB 1.212 42.039 40.800 0.046 0.000 1.544 230 D HN -0.379 nan 8.370 nan 0.000 0.543 231 S N 1.553 117.263 115.700 0.016 0.000 2.423 231 S HA -0.180 4.295 4.470 0.007 0.000 0.238 231 S C 1.432 176.044 174.600 0.021 0.000 1.028 231 S CA 2.186 60.395 58.200 0.014 0.000 1.000 231 S CB 0.005 63.211 63.200 0.010 0.000 0.797 231 S HN 0.514 nan 8.310 nan 0.000 0.487 232 S N -0.350 115.366 115.700 0.027 0.000 2.446 232 S HA 0.177 4.651 4.470 0.007 0.000 0.225 232 S C 0.668 175.293 174.600 0.041 0.000 1.016 232 S CA 0.059 58.277 58.200 0.031 0.000 0.943 232 S CB -0.084 63.135 63.200 0.031 0.000 0.786 232 S HN 0.352 nan 8.310 nan 0.000 0.508 233 V N 3.381 123.328 119.914 0.054 0.000 2.743 233 V HA 0.293 4.417 4.120 0.007 0.000 0.301 233 V C -0.022 176.118 176.094 0.077 0.000 1.057 233 V CA -1.134 61.213 62.300 0.078 0.000 1.006 233 V CB 1.382 33.278 31.823 0.122 0.000 1.024 233 V HN 0.470 nan 8.190 nan 0.000 0.473 234 K N 6.077 126.532 120.400 0.092 0.000 2.249 234 K HA 0.486 4.810 4.320 0.007 0.000 0.280 234 K C -2.660 174.010 176.600 0.116 0.000 1.033 234 K CA -1.418 54.918 56.287 0.081 0.000 0.946 234 K CB 0.718 33.259 32.500 0.068 0.000 1.005 234 K HN 0.355 nan 8.250 nan 0.000 0.469 235 P HA -0.092 nan 4.420 nan 0.000 0.266 235 P C -1.401 175.938 177.300 0.065 0.000 1.186 235 P CA 0.352 63.442 63.100 -0.017 0.000 0.767 235 P CB -0.001 31.680 31.700 -0.032 0.000 0.820 236 Y N -0.980 119.323 120.300 0.005 0.000 2.615 236 Y HA 0.668 5.223 4.550 0.007 0.000 0.341 236 Y C -0.242 175.658 175.900 -0.001 0.000 1.089 236 Y CA -1.834 56.265 58.100 -0.003 0.000 1.049 236 Y CB 1.038 39.494 38.460 -0.008 0.000 1.296 236 Y HN 0.108 nan 8.280 nan 0.000 0.470 237 R N 1.173 121.800 120.500 0.211 0.000 2.441 237 R HA 0.711 5.055 4.340 0.007 0.000 0.284 237 R C -1.300 175.096 176.300 0.159 0.000 1.070 237 R CA -0.707 55.460 56.100 0.112 0.000 1.047 237 R CB 1.518 31.841 30.300 0.039 0.000 1.016 237 R HN 0.632 nan 8.270 nan 0.000 0.477 238 V N 2.593 122.576 119.914 0.114 0.000 3.120 238 V HA 0.196 4.320 4.120 0.007 0.000 0.303 238 V C -1.716 174.504 176.094 0.210 0.000 1.238 238 V CA -0.869 61.536 62.300 0.175 0.000 1.008 238 V CB 2.186 34.133 31.823 0.207 0.000 1.064 238 V HN 0.669 nan 8.190 nan 0.000 0.434 239 Y N 3.511 123.940 120.300 0.216 0.000 2.365 239 Y HA 0.468 5.022 4.550 0.007 0.000 0.340 239 Y C 0.199 176.250 175.900 0.251 0.000 1.016 239 Y CA -0.171 58.075 58.100 0.242 0.000 1.196 239 Y CB 0.802 39.441 38.460 0.300 0.000 1.167 239 Y HN 0.673 nan 8.280 nan 0.000 0.509 240 c N 6.011 124.551 118.600 -0.100 0.000 2.285 240 c HA 0.191 4.765 4.570 0.007 0.000 0.335 240 c C -0.058 174.010 174.090 -0.037 0.000 1.267 240 c CA -1.007 55.311 56.329 -0.019 0.000 1.762 240 c CB -0.059 42.375 42.510 -0.126 0.000 2.365 240 c HN 0.693 nan 8.230 nan 0.000 0.527 241 D N 3.970 124.481 120.400 0.184 0.000 2.428 241 D HA 0.211 4.855 4.640 0.007 0.000 0.221 241 D C 0.535 176.959 176.300 0.206 0.000 1.123 241 D CA -0.254 53.895 54.000 0.249 0.000 0.869 241 D CB 0.756 41.736 40.800 0.300 0.000 1.032 241 D HN 0.389 nan 8.370 nan 0.000 0.506 242 M N 2.752 122.429 119.600 0.128 0.000 2.495 242 M HA 0.111 4.595 4.480 0.007 0.000 0.237 242 M C 0.582 176.948 176.300 0.109 0.000 1.131 242 M CA 0.243 55.596 55.300 0.088 0.000 1.032 242 M CB -0.693 31.926 32.600 0.031 0.000 1.513 242 M HN 0.294 nan 8.290 nan 0.000 0.488 243 N N -0.052 118.728 118.700 0.133 0.000 2.571 243 N HA 0.020 4.764 4.740 0.007 0.000 0.195 243 N C 0.162 175.743 175.510 0.119 0.000 1.040 243 N CA 0.347 53.462 53.050 0.108 0.000 0.890 243 N CB 0.087 38.626 38.487 0.087 0.000 1.233 243 N HN 0.175 nan 8.380 nan 0.000 0.435 244 T N 1.490 116.116 114.554 0.119 0.000 2.926 244 T HA 0.032 4.387 4.350 0.007 0.000 0.307 244 T C -0.076 174.744 174.700 0.200 0.000 1.059 244 T CA -0.206 61.934 62.100 0.066 0.000 1.122 244 T CB 0.484 69.299 68.868 -0.090 0.000 0.972 244 T HN 0.147 nan 8.240 nan 0.000 0.545 245 E N 2.363 122.652 120.200 0.148 0.000 2.106 245 E HA -0.286 4.069 4.350 0.007 0.000 0.175 245 E C 0.306 177.136 176.600 0.384 0.000 1.448 245 E CA 0.442 57.006 56.400 0.274 0.000 0.672 245 E CB -1.646 28.281 29.700 0.378 0.000 1.057 245 E HN 0.809 nan 8.360 nan 0.000 0.321 246 N N -1.523 117.302 118.700 0.208 0.000 2.713 246 N HA -0.252 4.493 4.740 0.007 0.000 0.251 246 N C 0.774 176.348 175.510 0.106 0.000 1.117 246 N CA 1.771 54.895 53.050 0.124 0.000 0.770 246 N CB -1.414 37.112 38.487 0.066 0.000 1.137 246 N HN 0.880 nan 8.380 nan 0.000 0.566 247 G N -1.218 107.721 108.800 0.232 0.000 2.894 247 G HA2 0.199 4.164 3.960 0.007 0.000 0.247 247 G HA3 0.199 4.164 3.960 0.007 0.000 0.247 247 G C 0.777 175.587 174.900 -0.151 0.000 1.442 247 G CA 0.763 45.942 45.100 0.133 0.000 0.897 247 G HN 1.421 nan 8.290 nan 0.000 0.550 248 G N -2.205 106.507 108.800 -0.147 0.000 2.160 248 G HA2 -0.153 3.811 3.960 0.007 0.000 0.244 248 G HA3 -0.153 3.811 3.960 0.007 0.000 0.244 248 G C 0.279 174.970 174.900 -0.349 0.000 1.022 248 G CA 0.958 45.903 45.100 -0.258 0.000 0.741 248 G HN 1.495 nan 8.290 nan 0.000 0.508 249 W N 0.456 121.747 121.300 -0.014 0.000 2.338 249 W HA 0.567 5.232 4.660 0.008 0.000 0.307 249 W C 0.651 177.181 176.519 0.017 0.000 1.167 249 W CA -0.474 56.872 57.345 0.003 0.000 1.208 249 W CB 1.129 30.593 29.460 0.008 0.000 1.228 249 W HN 0.047 nan 8.180 nan 0.000 0.499 250 T N 3.709 118.401 114.554 0.231 0.000 2.723 250 T HA 0.246 4.600 4.350 0.007 0.000 0.297 250 T C 0.070 174.900 174.700 0.217 0.000 0.925 250 T CA -0.531 61.680 62.100 0.185 0.000 1.030 250 T CB 0.220 69.164 68.868 0.126 0.000 0.905 250 T HN 0.063 nan 8.240 nan 0.000 0.502 251 V N 5.227 125.288 119.914 0.246 0.000 2.555 251 V HA 0.223 4.348 4.120 0.007 0.000 0.286 251 V C 0.998 177.128 176.094 0.060 0.000 1.044 251 V CA 0.136 62.530 62.300 0.157 0.000 1.026 251 V CB 1.063 33.025 31.823 0.231 0.000 0.981 251 V HN 0.869 nan 8.190 nan 0.000 0.480 252 I N 2.054 122.551 120.570 -0.122 0.000 4.312 252 I HA 0.222 4.397 4.170 0.007 0.000 0.324 252 I C 0.596 176.413 176.117 -0.500 0.000 1.298 252 I CA 0.593 61.737 61.300 -0.260 0.000 1.231 252 I CB 0.549 38.467 38.000 -0.138 0.000 1.152 252 I HN 0.635 nan 8.210 nan 0.000 0.421 253 Q N 0.954 120.510 119.800 -0.407 0.000 2.426 253 Q HA 0.325 4.669 4.340 0.007 0.000 0.278 253 Q C -1.943 173.897 176.000 -0.265 0.000 1.007 253 Q CA -0.471 55.165 55.803 -0.278 0.000 0.850 253 Q CB 2.251 31.053 28.738 0.108 0.000 1.427 253 Q HN 0.072 nan 8.270 nan 0.000 0.391 254 N N 1.525 120.104 118.700 -0.201 0.000 2.503 254 N HA 0.408 5.152 4.740 0.007 0.000 0.287 254 N C -1.832 173.645 175.510 -0.055 0.000 1.096 254 N CA -0.341 52.624 53.050 -0.140 0.000 0.936 254 N CB 1.090 39.472 38.487 -0.175 0.000 1.570 254 N HN 0.396 nan 8.380 nan 0.000 0.504 255 R N 2.002 122.443 120.500 -0.097 0.000 2.562 255 R HA 0.440 4.785 4.340 0.007 0.000 0.298 255 R C 0.239 176.493 176.300 -0.078 0.000 0.961 255 R CA -0.407 55.631 56.100 -0.104 0.000 0.881 255 R CB 1.378 31.624 30.300 -0.090 0.000 1.159 255 R HN 0.877 nan 8.270 nan 0.000 0.450 256 Q N -0.574 119.146 119.800 -0.134 0.000 1.671 256 Q HA 0.074 4.419 4.340 0.007 0.000 0.177 256 Q C -0.896 175.013 176.000 -0.151 0.000 0.680 256 Q CA -0.125 55.612 55.803 -0.109 0.000 0.748 256 Q CB 0.663 29.343 28.738 -0.097 0.000 1.198 256 Q HN 0.546 nan 8.270 nan 0.000 0.387 257 D N -0.614 119.559 120.400 -0.378 0.000 2.639 257 D HA 0.392 5.036 4.640 0.007 0.000 0.271 257 D C -0.408 175.459 176.300 -0.721 0.000 1.254 257 D CA -0.218 53.600 54.000 -0.302 0.000 0.810 257 D CB 0.633 41.427 40.800 -0.011 0.000 1.351 257 D HN 0.074 nan 8.370 nan 0.000 0.427 258 G N -0.866 107.712 108.800 -0.371 0.000 4.486 258 G HA2 0.329 4.293 3.960 0.007 0.000 0.306 258 G HA3 0.329 4.293 3.960 0.007 0.000 0.306 258 G C 0.735 175.600 174.900 -0.059 0.000 1.331 258 G CA 0.130 44.963 45.100 -0.445 0.000 1.113 258 G HN 0.537 nan 8.290 nan 0.000 0.594 259 S N -0.891 114.783 115.700 -0.043 0.000 2.515 259 S HA 0.131 4.605 4.470 0.007 0.000 0.231 259 S C 0.626 175.274 174.600 0.079 0.000 0.987 259 S CA 0.242 58.462 58.200 0.032 0.000 0.936 259 S CB 0.139 63.358 63.200 0.031 0.000 0.766 259 S HN 0.078 nan 8.310 nan 0.000 0.528 260 V N 1.520 121.519 119.914 0.142 0.000 2.841 260 V HA 0.428 4.552 4.120 0.007 0.000 0.310 260 V C -1.101 175.135 176.094 0.236 0.000 1.090 260 V CA -1.079 61.330 62.300 0.181 0.000 0.930 260 V CB 1.956 33.921 31.823 0.236 0.000 1.014 260 V HN 0.267 nan 8.190 nan 0.000 0.425 261 D N 1.755 122.200 120.400 0.075 0.000 2.317 261 D HA 0.300 4.945 4.640 0.007 0.000 0.252 261 D C -0.004 176.267 176.300 -0.049 0.000 1.174 261 D CA 0.110 54.140 54.000 0.050 0.000 0.866 261 D CB 0.924 41.699 40.800 -0.043 0.000 1.127 261 D HN 0.341 nan 8.370 nan 0.000 0.467 262 F N 1.518 121.489 119.950 0.034 0.000 2.695 262 F HA 0.308 4.839 4.527 0.007 0.000 0.303 262 F C 1.917 177.783 175.800 0.110 0.000 1.091 262 F CA -0.274 57.794 58.000 0.112 0.000 1.300 262 F CB 0.794 39.956 39.000 0.269 0.000 1.071 262 F HN 0.507 nan 8.300 nan 0.000 0.578 263 G N 1.817 110.716 108.800 0.165 0.000 3.458 263 G HA2 0.277 4.241 3.960 0.007 0.000 0.256 263 G HA3 0.277 4.241 3.960 0.007 0.000 0.256 263 G C 0.364 175.397 174.900 0.222 0.000 0.938 263 G CA -0.364 44.858 45.100 0.203 0.000 1.890 263 G HN 0.073 nan 8.290 nan 0.000 0.639 264 R N 0.125 120.758 120.500 0.223 0.000 2.856 264 R HA 0.484 4.829 4.340 0.007 0.000 0.258 264 R C -0.010 176.449 176.300 0.264 0.000 1.066 264 R CA -0.839 55.316 56.100 0.093 0.000 1.045 264 R CB 1.904 31.888 30.300 -0.527 0.000 1.178 264 R HN 0.194 nan 8.270 nan 0.000 0.499 265 K N 0.174 120.603 120.400 0.048 0.000 2.179 265 K HA 0.069 4.393 4.320 0.007 0.000 0.238 265 K C 0.976 177.705 176.600 0.215 0.000 1.033 265 K CA -0.652 55.590 56.287 -0.075 0.000 0.926 265 K CB 0.635 33.035 32.500 -0.166 0.000 1.151 265 K HN 0.524 nan 8.250 nan 0.000 0.492 266 W N 1.539 122.863 121.300 0.041 0.000 2.318 266 W HA -0.278 4.386 4.660 0.007 0.000 0.313 266 W C 1.127 177.735 176.519 0.148 0.000 1.221 266 W CA 2.270 59.695 57.345 0.133 0.000 1.266 266 W CB -0.146 29.361 29.460 0.079 0.000 1.150 266 W HN 0.724 nan 8.180 nan 0.000 0.496 267 D N -0.831 119.717 120.400 0.247 0.000 2.097 267 D HA -0.146 4.499 4.640 0.007 0.000 0.197 267 D C -0.787 175.551 176.300 0.063 0.000 0.984 267 D CA 2.055 56.140 54.000 0.142 0.000 0.826 267 D CB -1.096 39.792 40.800 0.147 0.000 0.973 267 D HN 0.025 nan 8.370 nan 0.000 0.460 268 P HA -0.168 nan 4.420 nan 0.000 0.216 268 P C 0.755 178.126 177.300 0.119 0.000 1.153 268 P CA 1.128 64.254 63.100 0.043 0.000 0.858 268 P CB -0.091 31.549 31.700 -0.100 0.000 0.789 269 Y N 0.260 120.604 120.300 0.073 0.000 2.293 269 Y HA -0.147 4.407 4.550 0.007 0.000 0.291 269 Y C 2.539 178.337 175.900 -0.169 0.000 1.137 269 Y CA 1.455 59.531 58.100 -0.041 0.000 1.202 269 Y CB -0.550 37.782 38.460 -0.212 0.000 0.990 269 Y HN -0.056 nan 8.280 nan 0.000 0.537 270 K N -0.307 120.011 120.400 -0.136 0.000 2.116 270 K HA -0.136 4.188 4.320 0.007 0.000 0.203 270 K C 1.569 178.122 176.600 -0.078 0.000 1.052 270 K CA 1.237 57.407 56.287 -0.195 0.000 0.952 270 K CB 0.102 32.519 32.500 -0.140 0.000 0.729 270 K HN 0.191 nan 8.250 nan 0.000 0.446 271 Q N 0.079 119.870 119.800 -0.015 0.000 2.376 271 Q HA 0.162 4.507 4.340 0.007 0.000 0.206 271 Q C 0.585 176.567 176.000 -0.030 0.000 0.921 271 Q CA 0.861 56.653 55.803 -0.018 0.000 0.911 271 Q CB 0.934 29.679 28.738 0.011 0.000 1.032 271 Q HN 0.485 nan 8.270 nan 0.000 0.510 272 G N 1.617 110.436 108.800 0.031 0.000 2.690 272 G HA2 -0.055 3.909 3.960 0.007 0.000 0.686 272 G HA3 -0.055 3.909 3.960 0.007 0.000 0.686 272 G C -0.708 174.229 174.900 0.060 0.000 1.277 272 G CA -0.388 44.707 45.100 -0.008 0.000 0.799 272 G HN 0.241 nan 8.290 nan 0.000 0.613 273 F N -1.124 118.812 119.950 -0.023 0.000 2.711 273 F HA 0.934 5.465 4.527 0.007 0.000 0.313 273 F C 0.733 176.505 175.800 -0.046 0.000 1.141 273 F CA -0.204 57.740 58.000 -0.093 0.000 0.941 273 F CB 1.087 39.954 39.000 -0.221 0.000 1.349 273 F HN 2.541 nan 8.300 nan 0.000 0.464 274 G N 1.293 110.219 108.800 0.211 0.000 2.660 274 G HA2 -0.019 3.945 3.960 0.007 0.000 0.247 274 G HA3 -0.019 3.945 3.960 0.007 0.000 0.247 274 G C -1.970 172.980 174.900 0.084 0.000 1.328 274 G CA -0.778 44.419 45.100 0.163 0.000 0.884 274 G HN 0.991 nan 8.290 nan 0.000 0.531 275 N N -0.090 118.670 118.700 0.099 0.000 2.408 275 N HA 0.418 5.163 4.740 0.007 0.000 0.280 275 N C 1.272 176.741 175.510 -0.067 0.000 1.002 275 N CA -0.190 52.867 53.050 0.011 0.000 0.907 275 N CB 1.997 40.507 38.487 0.038 0.000 1.161 275 N HN 0.390 nan 8.380 nan 0.000 0.488 276 V N 0.629 120.389 119.914 -0.256 0.000 2.591 276 V HA 0.101 4.225 4.120 0.007 0.000 0.249 276 V C 0.858 176.914 176.094 -0.064 0.000 1.053 276 V CA 1.319 63.312 62.300 -0.511 0.000 1.068 276 V CB -0.423 31.117 31.823 -0.472 0.000 0.689 276 V HN 0.839 nan 8.190 nan 0.000 0.462 277 A N -0.702 122.123 122.820 0.008 0.000 2.605 277 A HA 0.681 5.006 4.320 0.007 0.000 0.294 277 A C -0.363 177.251 177.584 0.050 0.000 1.062 277 A CA 0.174 52.265 52.037 0.090 0.000 0.682 277 A CB 1.476 20.587 19.000 0.184 0.000 1.278 277 A HN 0.234 nan 8.150 nan 0.000 0.410 278 T N -1.291 113.294 114.554 0.051 0.000 2.901 278 T HA 0.621 4.975 4.350 0.007 0.000 0.293 278 T C -0.397 174.310 174.700 0.012 0.000 1.084 278 T CA -0.843 61.270 62.100 0.022 0.000 1.008 278 T CB 1.036 69.910 68.868 0.011 0.000 1.170 278 T HN 0.557 nan 8.240 nan 0.000 0.509 279 N N 1.578 120.267 118.700 -0.018 0.000 2.452 279 N HA 0.265 5.010 4.740 0.007 0.000 0.266 279 N C -0.204 175.260 175.510 -0.076 0.000 1.209 279 N CA 0.099 53.113 53.050 -0.061 0.000 0.929 279 N CB 0.382 38.832 38.487 -0.061 0.000 1.063 279 N HN 0.604 nan 8.380 nan 0.000 0.472 280 T N 1.662 116.135 114.554 -0.136 0.000 2.888 280 T HA -0.038 4.316 4.350 0.007 0.000 0.301 280 T C 0.070 174.694 174.700 -0.126 0.000 1.001 280 T CA -0.508 61.513 62.100 -0.133 0.000 1.147 280 T CB 0.135 68.861 68.868 -0.237 0.000 0.931 280 T HN 0.491 nan 8.240 nan 0.000 0.541 281 D N 1.976 122.332 120.400 -0.073 0.000 2.518 281 D HA 0.080 4.724 4.640 0.007 0.000 0.270 281 D C 1.130 177.389 176.300 -0.067 0.000 1.338 281 D CA 0.354 54.319 54.000 -0.058 0.000 0.983 281 D CB -0.653 40.128 40.800 -0.031 0.000 1.126 281 D HN 0.991 nan 8.370 nan 0.000 0.543 282 G N 1.876 110.632 108.800 -0.073 0.000 2.171 282 G HA2 -0.224 3.740 3.960 0.007 0.000 0.238 282 G HA3 -0.224 3.740 3.960 0.007 0.000 0.238 282 G C -0.144 174.696 174.900 -0.100 0.000 1.039 282 G CA -0.032 45.027 45.100 -0.068 0.000 0.759 282 G HN 0.643 nan 8.290 nan 0.000 0.501 283 K N -0.071 120.226 120.400 -0.171 0.000 2.350 283 K HA 0.464 4.788 4.320 0.007 0.000 0.241 283 K C 0.879 177.350 176.600 -0.215 0.000 0.994 283 K CA -0.792 55.345 56.287 -0.251 0.000 0.839 283 K CB 0.639 32.789 32.500 -0.582 0.000 1.244 283 K HN 0.288 nan 8.250 nan 0.000 0.443 284 N N -0.012 118.601 118.700 -0.144 0.000 2.268 284 N HA 0.015 4.759 4.740 0.007 0.000 0.204 284 N C -0.478 175.032 175.510 0.001 0.000 1.124 284 N CA -0.174 52.846 53.050 -0.050 0.000 0.838 284 N CB 0.046 38.542 38.487 0.015 0.000 0.994 284 N HN 0.531 nan 8.380 nan 0.000 0.489 285 Y N -1.508 118.778 120.300 -0.024 0.000 2.576 285 Y HA 0.621 5.176 4.550 0.007 0.000 0.346 285 Y C -0.879 175.010 175.900 -0.020 0.000 1.018 285 Y CA -1.789 56.289 58.100 -0.037 0.000 1.050 285 Y CB 0.760 39.181 38.460 -0.064 0.000 1.280 285 Y HN -0.148 nan 8.280 nan 0.000 0.474 286 c N 2.866 121.563 118.600 0.163 0.000 2.168 286 c HA 0.504 5.079 4.570 0.007 0.000 0.333 286 c C 1.451 175.700 174.090 0.265 0.000 1.106 286 c CA 0.165 56.569 56.329 0.125 0.000 1.574 286 c CB -0.500 42.065 42.510 0.091 0.000 2.055 286 c HN 1.148 nan 8.230 nan 0.000 0.473 287 G N 2.394 111.359 108.800 0.274 0.000 2.887 287 G HA2 0.226 4.190 3.960 0.007 0.000 0.211 287 G HA3 0.226 4.190 3.960 0.007 0.000 0.211 287 G C 0.357 175.479 174.900 0.368 0.000 1.152 287 G CA 0.141 45.459 45.100 0.364 0.000 0.769 287 G HN 0.633 nan 8.290 nan 0.000 0.541 288 L N 1.839 123.204 121.223 0.236 0.000 2.309 288 L HA 0.405 4.750 4.340 0.007 0.000 0.282 288 L C -2.253 174.614 176.870 -0.006 0.000 1.036 288 L CA -2.312 52.592 54.840 0.106 0.000 0.806 288 L CB 2.262 44.343 42.059 0.036 0.000 1.220 288 L HN -0.129 nan 8.230 nan 0.000 0.429 289 P HA 0.210 nan 4.420 nan 0.000 0.278 289 P C -0.333 176.886 177.300 -0.135 0.000 1.238 289 P CA -0.167 62.620 63.100 -0.522 0.000 0.794 289 P CB 1.397 32.586 31.700 -0.853 0.000 0.955 290 G N 1.369 110.177 108.800 0.013 0.000 2.753 290 G HA2 0.340 4.305 3.960 0.007 0.000 0.285 290 G HA3 0.340 4.305 3.960 0.007 0.000 0.285 290 G C -0.865 174.131 174.900 0.161 0.000 1.344 290 G CA -0.668 44.471 45.100 0.065 0.000 1.050 290 G HN 0.437 nan 8.290 nan 0.000 0.532 291 E N -0.289 120.015 120.200 0.173 0.000 2.259 291 E HA 0.459 4.814 4.350 0.007 0.000 0.281 291 E C -1.206 175.638 176.600 0.406 0.000 1.027 291 E CA -0.080 56.472 56.400 0.254 0.000 0.838 291 E CB 1.440 31.284 29.700 0.239 0.000 1.066 291 E HN 0.514 nan 8.360 nan 0.000 0.401 292 Y N 0.195 120.644 120.300 0.247 0.000 2.750 292 Y HA 0.491 5.045 4.550 0.007 0.000 0.335 292 Y C -2.035 173.950 175.900 0.141 0.000 1.252 292 Y CA -1.369 56.792 58.100 0.103 0.000 1.064 292 Y CB 1.252 39.712 38.460 0.000 0.000 1.321 292 Y HN 0.585 nan 8.280 nan 0.000 0.451 293 W N 5.041 126.152 121.300 -0.316 0.000 2.587 293 W HA 0.560 5.224 4.660 0.007 0.000 0.324 293 W C -1.724 174.662 176.519 -0.220 0.000 1.008 293 W CA -0.995 56.079 57.345 -0.452 0.000 1.265 293 W CB 1.876 30.713 29.460 -1.038 0.000 1.328 293 W HN 0.868 nan 8.180 nan 0.000 0.432 294 L N 5.010 125.919 121.223 -0.524 0.000 2.473 294 L HA 0.507 4.851 4.340 0.007 0.000 0.265 294 L C 1.008 177.618 176.870 -0.434 0.000 1.243 294 L CA 0.972 55.647 54.840 -0.274 0.000 0.822 294 L CB 0.383 42.340 42.059 -0.170 0.000 1.101 294 L HN 0.483 nan 8.230 nan 0.000 0.507 295 G N 1.159 109.789 108.800 -0.284 0.000 2.580 295 G HA2 0.106 4.071 3.960 0.007 0.000 0.278 295 G HA3 0.106 4.071 3.960 0.007 0.000 0.278 295 G C 0.488 175.246 174.900 -0.238 0.000 1.212 295 G CA 0.018 45.016 45.100 -0.171 0.000 0.939 295 G HN 0.898 nan 8.290 nan 0.000 0.513 296 N N -0.453 118.112 118.700 -0.225 0.000 2.223 296 N HA -0.128 4.616 4.740 0.007 0.000 0.185 296 N C 1.190 176.419 175.510 -0.469 0.000 1.016 296 N CA 1.036 53.732 53.050 -0.589 0.000 0.863 296 N CB 0.154 37.721 38.487 -1.533 0.000 0.983 296 N HN 0.416 nan 8.380 nan 0.000 0.429 297 D N 0.707 120.968 120.400 -0.231 0.000 2.162 297 D HA -0.050 4.594 4.640 0.007 0.000 0.203 297 D C 1.633 177.893 176.300 -0.067 0.000 0.967 297 D CA 0.977 54.958 54.000 -0.032 0.000 0.840 297 D CB 0.039 40.852 40.800 0.021 0.000 0.972 297 D HN 0.186 nan 8.370 nan 0.000 0.482 298 K N 0.267 120.574 120.400 -0.154 0.000 2.057 298 K HA 0.017 4.341 4.320 0.007 0.000 0.206 298 K C 2.193 178.749 176.600 -0.074 0.000 1.050 298 K CA 0.544 56.738 56.287 -0.156 0.000 0.935 298 K CB 0.044 32.331 32.500 -0.355 0.000 0.715 298 K HN 0.100 nan 8.250 nan 0.000 0.439 299 I N 0.300 120.796 120.570 -0.124 0.000 2.315 299 I HA -0.279 3.895 4.170 0.007 0.000 0.248 299 I C 2.514 178.595 176.117 -0.060 0.000 1.117 299 I CA 1.038 62.290 61.300 -0.080 0.000 1.404 299 I CB -0.248 37.678 38.000 -0.124 0.000 1.071 299 I HN 0.190 nan 8.210 nan 0.000 0.419 300 S N 0.258 115.931 115.700 -0.045 0.000 2.368 300 S HA -0.256 4.218 4.470 0.007 0.000 0.224 300 S C 2.126 176.722 174.600 -0.006 0.000 1.029 300 S CA 1.364 59.560 58.200 -0.006 0.000 0.988 300 S CB -0.279 62.999 63.200 0.130 0.000 0.838 300 S HN 0.406 nan 8.310 nan 0.000 0.462 301 Q N 0.671 120.480 119.800 0.016 0.000 2.084 301 Q HA -0.057 4.287 4.340 0.007 0.000 0.202 301 Q C 2.239 178.251 176.000 0.021 0.000 0.978 301 Q CA 1.530 57.350 55.803 0.028 0.000 0.844 301 Q CB -0.489 28.279 28.738 0.049 0.000 0.898 301 Q HN 0.663 nan 8.270 nan 0.000 0.426 302 L N 0.444 121.682 121.223 0.024 0.000 2.046 302 L HA -0.173 4.171 4.340 0.007 0.000 0.208 302 L C 2.597 179.462 176.870 -0.009 0.000 1.077 302 L CA 1.864 56.721 54.840 0.029 0.000 0.747 302 L CB -0.648 41.446 42.059 0.059 0.000 0.896 302 L HN 0.345 nan 8.230 nan 0.000 0.432 303 T N -3.507 111.012 114.554 -0.058 0.000 3.085 303 T HA -0.097 4.258 4.350 0.007 0.000 0.263 303 T C 1.835 176.482 174.700 -0.089 0.000 1.127 303 T CA 0.452 62.485 62.100 -0.112 0.000 1.103 303 T CB -0.129 68.555 68.868 -0.307 0.000 0.921 303 T HN 0.252 nan 8.240 nan 0.000 0.510 304 R N -0.351 120.117 120.500 -0.054 0.000 2.300 304 R HA 0.400 4.744 4.340 0.007 0.000 0.199 304 R C 2.033 178.324 176.300 -0.015 0.000 0.920 304 R CA 0.104 56.184 56.100 -0.034 0.000 1.046 304 R CB -0.164 30.126 30.300 -0.017 0.000 0.984 304 R HN 0.418 nan 8.270 nan 0.000 0.493 305 M N -0.418 119.177 119.600 -0.010 0.000 2.476 305 M HA 0.043 4.527 4.480 0.007 0.000 0.262 305 M C 0.714 177.013 176.300 -0.001 0.000 1.079 305 M CA 0.729 56.030 55.300 0.002 0.000 1.104 305 M CB 0.565 33.169 32.600 0.006 0.000 1.409 305 M HN 0.193 nan 8.290 nan 0.000 0.467 306 G N -0.281 108.508 108.800 -0.018 0.000 2.325 306 G HA2 0.245 4.210 3.960 0.007 0.000 0.297 306 G HA3 0.245 4.210 3.960 0.007 0.000 0.297 306 G C -3.171 171.703 174.900 -0.043 0.000 1.448 306 G CA -1.196 43.893 45.100 -0.018 0.000 0.838 306 G HN -0.167 nan 8.290 nan 0.000 0.579 307 P HA 0.302 nan 4.420 nan 0.000 0.263 307 P C -0.345 176.907 177.300 -0.079 0.000 1.175 307 P CA 0.598 63.650 63.100 -0.080 0.000 0.761 307 P CB 0.756 32.403 31.700 -0.089 0.000 0.794 308 T N 1.741 116.258 114.554 -0.062 0.000 2.933 308 T HA 0.355 4.709 4.350 0.007 0.000 0.305 308 T C -0.392 174.367 174.700 0.099 0.000 1.092 308 T CA -0.772 61.342 62.100 0.023 0.000 1.008 308 T CB 1.762 70.664 68.868 0.056 0.000 1.102 308 T HN 0.477 nan 8.240 nan 0.000 0.469 309 E N 1.971 122.286 120.200 0.192 0.000 2.212 309 E HA 0.735 5.090 4.350 0.007 0.000 0.270 309 E C -1.251 175.561 176.600 0.353 0.000 0.956 309 E CA -1.075 55.508 56.400 0.306 0.000 0.825 309 E CB 1.811 31.795 29.700 0.473 0.000 1.167 309 E HN 0.336 nan 8.360 nan 0.000 0.400 310 L N 2.589 123.955 121.223 0.237 0.000 2.346 310 L HA 0.512 4.857 4.340 0.007 0.000 0.276 310 L C -1.778 174.980 176.870 -0.187 0.000 1.006 310 L CA -0.953 53.881 54.840 -0.011 0.000 0.817 310 L CB 1.739 43.560 42.059 -0.397 0.000 1.272 310 L HN 0.663 nan 8.230 nan 0.000 0.421 311 L N 6.058 127.037 121.223 -0.407 0.000 2.376 311 L HA 0.646 4.990 4.340 0.007 0.000 0.275 311 L C -1.344 175.237 176.870 -0.481 0.000 0.987 311 L CA -0.149 54.251 54.840 -0.733 0.000 0.828 311 L CB 1.499 42.728 42.059 -1.382 0.000 1.249 311 L HN 0.563 nan 8.230 nan 0.000 0.409 312 I N 4.477 124.821 120.570 -0.377 0.000 2.362 312 I HA 0.438 4.612 4.170 0.007 0.000 0.289 312 I C -0.407 175.456 176.117 -0.424 0.000 0.994 312 I CA -0.522 60.582 61.300 -0.326 0.000 1.158 312 I CB 1.660 39.516 38.000 -0.240 0.000 1.315 312 I HN 0.594 nan 8.210 nan 0.000 0.451 313 E N 7.788 127.754 120.200 -0.390 0.000 2.256 313 E HA 0.723 5.078 4.350 0.007 0.000 0.267 313 E C -0.847 175.546 176.600 -0.345 0.000 0.892 313 E CA -0.913 55.258 56.400 -0.383 0.000 0.775 313 E CB 2.963 32.469 29.700 -0.323 0.000 1.207 313 E HN 0.540 nan 8.360 nan 0.000 0.420 314 M N 0.005 119.385 119.600 -0.367 0.000 2.569 314 M HA 0.591 5.076 4.480 0.007 0.000 0.279 314 M C -1.607 174.568 176.300 -0.210 0.000 1.253 314 M CA -0.786 54.357 55.300 -0.261 0.000 0.867 314 M CB 2.814 35.269 32.600 -0.240 0.000 1.727 314 M HN 0.463 nan 8.290 nan 0.000 0.467 315 E N 1.802 121.973 120.200 -0.049 0.000 2.290 315 E HA 0.336 4.690 4.350 0.007 0.000 0.274 315 E C -1.716 174.959 176.600 0.126 0.000 0.889 315 E CA -0.570 55.854 56.400 0.040 0.000 0.760 315 E CB 2.273 31.930 29.700 -0.072 0.000 1.206 315 E HN 0.805 nan 8.360 nan 0.000 0.419 316 D N 1.850 122.417 120.400 0.278 0.000 2.478 316 D HA 0.036 4.680 4.640 0.007 0.000 0.269 316 D C 0.304 176.656 176.300 0.087 0.000 1.232 316 D CA -0.267 53.881 54.000 0.247 0.000 1.059 316 D CB 0.288 41.163 40.800 0.125 0.000 1.104 316 D HN 0.530 nan 8.370 nan 0.000 0.566 317 W N -0.916 120.488 121.300 0.173 0.000 3.292 317 W HA 0.238 4.903 4.660 0.008 0.000 0.263 317 W C 0.833 177.379 176.519 0.045 0.000 1.318 317 W CA -0.156 57.216 57.345 0.044 0.000 1.663 317 W CB 0.083 29.521 29.460 -0.037 0.000 1.114 317 W HN 0.299 nan 8.180 nan 0.000 0.706 318 K N -0.558 119.963 120.400 0.202 0.000 2.506 318 K HA 0.428 4.752 4.320 0.007 0.000 0.204 318 K C 1.258 177.908 176.600 0.085 0.000 1.045 318 K CA 0.413 56.778 56.287 0.130 0.000 1.074 318 K CB 0.914 33.476 32.500 0.104 0.000 0.842 318 K HN -0.022 nan 8.250 nan 0.000 0.514 319 G N 1.557 110.397 108.800 0.067 0.000 2.176 319 G HA2 -0.228 3.736 3.960 0.007 0.000 0.253 319 G HA3 -0.228 3.736 3.960 0.007 0.000 0.253 319 G C -0.307 174.635 174.900 0.071 0.000 0.979 319 G CA 0.071 45.197 45.100 0.043 0.000 0.641 319 G HN 0.380 nan 8.290 nan 0.000 0.530 320 D N 0.898 121.376 120.400 0.130 0.000 2.382 320 D HA 0.510 5.155 4.640 0.007 0.000 0.240 320 D C 0.573 177.008 176.300 0.225 0.000 1.146 320 D CA 0.541 54.654 54.000 0.189 0.000 0.897 320 D CB 0.855 41.827 40.800 0.287 0.000 1.197 320 D HN 0.458 nan 8.370 nan 0.000 0.432 321 K N 0.073 120.505 120.400 0.053 0.000 2.464 321 K HA 0.613 4.937 4.320 0.007 0.000 0.253 321 K C -0.755 175.601 176.600 -0.408 0.000 0.933 321 K CA -0.939 55.241 56.287 -0.179 0.000 0.801 321 K CB 2.645 35.059 32.500 -0.143 0.000 1.271 321 K HN 0.339 nan 8.250 nan 0.000 0.430 322 V N -1.723 117.779 119.914 -0.686 0.000 3.206 322 V HA 0.670 4.795 4.120 0.007 0.000 0.305 322 V C -1.329 174.401 176.094 -0.605 0.000 1.257 322 V CA -0.982 60.870 62.300 -0.747 0.000 1.057 322 V CB 2.214 33.304 31.823 -1.222 0.000 1.075 322 V HN 0.727 nan 8.190 nan 0.000 0.443 323 K N 0.243 120.346 120.400 -0.496 0.000 2.508 323 K HA 0.913 5.238 4.320 0.007 0.000 0.260 323 K C -1.243 175.146 176.600 -0.351 0.000 0.949 323 K CA -0.192 55.843 56.287 -0.420 0.000 0.834 323 K CB 2.445 34.761 32.500 -0.306 0.000 1.365 323 K HN 1.369 nan 8.250 nan 0.000 0.437 324 A N 2.060 124.685 122.820 -0.326 0.000 2.375 324 A HA 0.432 4.757 4.320 0.007 0.000 0.295 324 A C -1.711 175.741 177.584 -0.220 0.000 1.066 324 A CA -0.544 51.398 52.037 -0.158 0.000 0.722 324 A CB 0.821 19.865 19.000 0.072 0.000 1.206 324 A HN 0.652 nan 8.150 nan 0.000 0.435 325 H N 1.427 120.263 119.070 -0.391 0.000 2.469 325 H HA 0.538 5.098 4.556 0.007 0.000 0.342 325 H C -1.752 173.332 175.328 -0.407 0.000 1.115 325 H CA -0.037 55.835 56.048 -0.293 0.000 1.204 325 H CB 1.263 30.871 29.762 -0.257 0.000 1.492 325 H HN 0.629 nan 8.280 nan 0.000 0.499 326 Y N 1.577 122.011 120.300 0.224 0.000 2.338 326 Y HA 0.205 4.759 4.550 0.007 0.000 0.328 326 Y C 1.296 177.333 175.900 0.227 0.000 0.965 326 Y CA -0.523 57.696 58.100 0.197 0.000 1.208 326 Y CB 2.038 40.560 38.460 0.104 0.000 1.132 326 Y HN 0.858 nan 8.280 nan 0.000 0.469 327 G N 1.955 110.911 108.800 0.261 0.000 2.559 327 G HA2 0.219 4.183 3.960 0.007 0.000 0.216 327 G HA3 0.219 4.183 3.960 0.007 0.000 0.216 327 G C 0.522 175.400 174.900 -0.036 0.000 1.126 327 G CA 0.641 45.816 45.100 0.125 0.000 0.778 327 G HN 0.799 nan 8.290 nan 0.000 0.543 328 G N -0.982 107.864 108.800 0.077 0.000 2.662 328 G HA2 0.525 4.489 3.960 0.007 0.000 0.302 328 G HA3 0.525 4.489 3.960 0.007 0.000 0.302 328 G C -2.049 172.959 174.900 0.180 0.000 1.389 328 G CA -0.706 44.415 45.100 0.034 0.000 0.998 328 G HN 0.177 nan 8.290 nan 0.000 0.502 329 F N 2.042 121.962 119.950 -0.050 0.000 2.623 329 F HA 0.690 5.221 4.527 0.007 0.000 0.323 329 F C -0.573 175.177 175.800 -0.084 0.000 1.158 329 F CA -0.795 57.158 58.000 -0.080 0.000 1.030 329 F CB 1.915 40.886 39.000 -0.049 0.000 1.280 329 F HN 0.752 nan 8.300 nan 0.000 0.474 330 T N 2.506 116.782 114.554 -0.463 0.000 2.909 330 T HA 0.816 5.170 4.350 0.007 0.000 0.299 330 T C -1.822 172.522 174.700 -0.592 0.000 1.073 330 T CA -0.882 60.916 62.100 -0.504 0.000 0.999 330 T CB 1.691 70.426 68.868 -0.222 0.000 1.098 330 T HN 0.497 nan 8.240 nan 0.000 0.477 331 V N 3.031 122.670 119.914 -0.458 0.000 2.525 331 V HA 0.429 4.553 4.120 0.007 0.000 0.299 331 V C -0.415 175.677 176.094 -0.004 0.000 1.034 331 V CA -0.832 61.336 62.300 -0.219 0.000 0.863 331 V CB 1.744 33.451 31.823 -0.193 0.000 0.999 331 V HN 0.889 nan 8.190 nan 0.000 0.423 332 Q N 2.692 122.550 119.800 0.095 0.000 2.407 332 Q HA 0.276 4.621 4.340 0.007 0.000 0.214 332 Q C 0.297 176.402 176.000 0.176 0.000 1.043 332 Q CA -0.306 55.562 55.803 0.108 0.000 0.983 332 Q CB 0.569 29.370 28.738 0.105 0.000 1.211 332 Q HN 0.937 nan 8.270 nan 0.000 0.564 333 N N -0.958 117.796 118.700 0.090 0.000 2.354 333 N HA -0.086 4.658 4.740 0.007 0.000 0.246 333 N C 0.662 176.032 175.510 -0.233 0.000 1.285 333 N CA 0.015 53.090 53.050 0.042 0.000 0.925 333 N CB 0.428 38.938 38.487 0.037 0.000 1.174 333 N HN 0.661 nan 8.380 nan 0.000 0.478 334 E N -0.218 119.748 120.200 -0.391 0.000 2.118 334 E HA -0.242 4.113 4.350 0.007 0.000 0.195 334 E C 1.530 177.976 176.600 -0.256 0.000 0.992 334 E CA 1.455 57.458 56.400 -0.663 0.000 0.804 334 E CB -0.347 29.266 29.700 -0.144 0.000 0.741 334 E HN 0.724 nan 8.360 nan 0.000 0.458 335 A N 0.776 123.522 122.820 -0.123 0.000 2.067 335 A HA -0.106 4.219 4.320 0.007 0.000 0.219 335 A C 1.589 179.123 177.584 -0.083 0.000 1.158 335 A CA 0.982 52.970 52.037 -0.080 0.000 0.661 335 A CB -0.153 18.822 19.000 -0.042 0.000 0.801 335 A HN 0.231 nan 8.150 nan 0.000 0.452 336 N N -0.465 118.194 118.700 -0.068 0.000 2.279 336 N HA 0.099 4.844 4.740 0.007 0.000 0.226 336 N C -0.515 175.036 175.510 0.068 0.000 1.126 336 N CA 0.070 53.129 53.050 0.015 0.000 0.846 336 N CB 0.340 38.875 38.487 0.080 0.000 1.050 336 N HN 0.371 nan 8.380 nan 0.000 0.502 337 K N -0.132 120.235 120.400 -0.056 0.000 3.088 337 K HA -0.237 4.088 4.320 0.007 0.000 0.273 337 K C -0.838 175.965 176.600 0.337 0.000 1.111 337 K CA 0.310 56.661 56.287 0.107 0.000 0.803 337 K CB -1.563 30.921 32.500 -0.027 0.000 1.226 337 K HN 0.235 nan 8.250 nan 0.000 0.485 338 Y N -2.182 118.335 120.300 0.361 0.000 4.177 338 Y HA -0.309 4.245 4.550 0.007 0.000 0.227 338 Y C 0.786 177.029 175.900 0.572 0.000 1.154 338 Y CA 1.311 59.636 58.100 0.375 0.000 1.887 338 Y CB -2.404 36.192 38.460 0.228 0.000 1.594 338 Y HN 0.534 nan 8.280 nan 0.000 0.668 339 Q N 0.941 121.072 119.800 0.553 0.000 2.308 339 Q HA 0.167 4.512 4.340 0.007 0.000 0.313 339 Q C 0.354 176.423 176.000 0.115 0.000 1.075 339 Q CA 0.259 56.302 55.803 0.400 0.000 0.995 339 Q CB 0.326 29.257 28.738 0.322 0.000 1.107 339 Q HN 0.568 nan 8.270 nan 0.000 0.380 340 I N 2.734 123.215 120.570 -0.148 0.000 2.499 340 I HA 0.285 4.459 4.170 0.007 0.000 0.296 340 I C -0.727 175.215 176.117 -0.291 0.000 0.992 340 I CA -0.065 60.950 61.300 -0.475 0.000 1.297 340 I CB 1.486 38.768 38.000 -1.196 0.000 1.410 340 I HN 0.548 nan 8.210 nan 0.000 0.507 341 S N 6.196 121.754 115.700 -0.238 0.000 2.557 341 S HA 0.726 5.201 4.470 0.007 0.000 0.291 341 S C -1.052 173.502 174.600 -0.077 0.000 1.116 341 S CA -0.557 57.558 58.200 -0.142 0.000 0.992 341 S CB 1.278 64.418 63.200 -0.101 0.000 1.028 341 S HN 0.508 nan 8.310 nan 0.000 0.484 342 V N 2.708 122.582 119.914 -0.067 0.000 2.962 342 V HA 0.896 5.021 4.120 0.007 0.000 0.313 342 V C -0.785 175.353 176.094 0.073 0.000 1.099 342 V CA -1.106 61.182 62.300 -0.019 0.000 0.971 342 V CB 1.604 33.257 31.823 -0.284 0.000 1.028 342 V HN 0.982 nan 8.190 nan 0.000 0.430 343 N N -0.046 118.770 118.700 0.194 0.000 3.243 343 N HA 0.474 5.218 4.740 0.007 0.000 0.280 343 N C -1.111 174.576 175.510 0.294 0.000 1.545 343 N CA -0.919 52.265 53.050 0.223 0.000 0.854 343 N CB 0.714 39.264 38.487 0.105 0.000 1.612 343 N HN 0.737 nan 8.380 nan 0.000 0.577 344 K N -1.191 119.328 120.400 0.199 0.000 3.653 344 K HA -0.278 4.046 4.320 0.007 0.000 0.275 344 K C -1.207 175.467 176.600 0.124 0.000 0.962 344 K CA 0.296 56.664 56.287 0.134 0.000 0.773 344 K CB -1.752 30.791 32.500 0.072 0.000 1.463 344 K HN 0.529 nan 8.250 nan 0.000 0.450 345 Y N 1.645 121.937 120.300 -0.013 0.000 2.457 345 Y HA 0.161 4.716 4.550 0.007 0.000 0.341 345 Y C 0.416 176.227 175.900 -0.149 0.000 1.240 345 Y CA 0.241 58.198 58.100 -0.239 0.000 1.437 345 Y CB 0.701 39.053 38.460 -0.181 0.000 1.328 345 Y HN 0.238 nan 8.280 nan 0.000 0.588 346 R N 2.920 122.703 120.500 -1.196 0.000 2.629 346 R HA 0.736 5.080 4.340 0.007 0.000 0.266 346 R C -0.959 174.654 176.300 -1.145 0.000 1.051 346 R CA -0.605 54.876 56.100 -1.032 0.000 0.895 346 R CB 1.814 31.837 30.300 -0.462 0.000 1.246 346 R HN 1.066 nan 8.270 nan 0.000 0.459 347 G N -0.474 107.872 108.800 -0.756 0.000 2.341 347 G HA2 0.164 4.129 3.960 0.007 0.000 0.293 347 G HA3 0.164 4.129 3.960 0.007 0.000 0.293 347 G C -0.120 174.698 174.900 -0.137 0.000 1.298 347 G CA -0.169 44.705 45.100 -0.377 0.000 0.868 347 G HN 0.551 nan 8.290 nan 0.000 0.540 348 T N -2.483 111.996 114.554 -0.125 0.000 3.010 348 T HA 0.515 4.869 4.350 0.007 0.000 0.257 348 T C 1.987 176.615 174.700 -0.119 0.000 1.020 348 T CA 1.518 63.561 62.100 -0.095 0.000 0.938 348 T CB 0.879 69.648 68.868 -0.165 0.000 1.049 348 T HN 1.550 nan 8.240 nan 0.000 0.522 349 A N 1.380 124.118 122.820 -0.136 0.000 2.123 349 A HA 0.641 4.966 4.320 0.007 0.000 0.214 349 A C 1.433 179.198 177.584 0.302 0.000 1.152 349 A CA 0.397 52.325 52.037 -0.181 0.000 0.728 349 A CB -0.823 17.867 19.000 -0.516 0.000 0.814 349 A HN 1.437 nan 8.150 nan 0.000 0.464 350 G N -0.680 108.341 108.800 0.369 0.000 2.788 350 G HA2 -0.179 3.786 3.960 0.007 0.000 0.686 350 G HA3 -0.179 3.786 3.960 0.007 0.000 0.686 350 G C -0.350 174.678 174.900 0.213 0.000 1.147 350 G CA -0.168 45.119 45.100 0.311 0.000 0.755 350 G HN 0.483 nan 8.290 nan 0.000 0.634 351 N N 1.181 119.701 118.700 -0.302 0.000 3.254 351 N HA 0.363 5.107 4.740 0.007 0.000 0.308 351 N C 1.821 177.267 175.510 -0.106 0.000 1.281 351 N CA 0.494 53.233 53.050 -0.518 0.000 1.212 351 N CB -0.160 37.780 38.487 -0.911 0.000 1.478 351 N HN 0.879 nan 8.380 nan 0.000 0.548 352 A N 1.883 124.677 122.820 -0.043 0.000 1.930 352 A HA -0.113 4.211 4.320 0.007 0.000 0.217 352 A C 1.989 179.547 177.584 -0.042 0.000 1.175 352 A CA 0.844 52.729 52.037 -0.254 0.000 0.627 352 A CB -0.205 18.197 19.000 -0.998 0.000 0.815 352 A HN 0.560 nan 8.150 nan 0.000 0.443 353 L N -1.405 119.871 121.223 0.088 0.000 2.005 353 L HA -0.179 4.166 4.340 0.007 0.000 0.207 353 L C 2.822 179.720 176.870 0.048 0.000 1.072 353 L CA 1.760 56.661 54.840 0.101 0.000 0.744 353 L CB -0.598 41.380 42.059 -0.135 0.000 0.895 353 L HN 0.397 nan 8.230 nan 0.000 0.433 354 M N -1.004 118.638 119.600 0.069 0.000 2.388 354 M HA -0.063 4.422 4.480 0.007 0.000 0.265 354 M C 0.900 177.193 176.300 -0.012 0.000 1.088 354 M CA 1.095 56.415 55.300 0.034 0.000 1.134 354 M CB -0.086 32.575 32.600 0.103 0.000 1.384 354 M HN 0.146 nan 8.290 nan 0.000 0.447 355 D N -0.247 120.131 120.400 -0.036 0.000 2.449 355 D HA 0.288 4.932 4.640 0.007 0.000 0.210 355 D C 0.958 177.217 176.300 -0.068 0.000 1.094 355 D CA 0.751 54.719 54.000 -0.053 0.000 0.846 355 D CB 0.690 41.453 40.800 -0.062 0.000 1.003 355 D HN 0.354 nan 8.370 nan 0.000 0.504 356 G N 1.028 109.778 108.800 -0.082 0.000 2.728 356 G HA2 0.028 3.992 3.960 0.007 0.000 0.294 356 G HA3 0.028 3.992 3.960 0.007 0.000 0.294 356 G C -0.053 174.793 174.900 -0.090 0.000 1.342 356 G CA -0.512 44.527 45.100 -0.101 0.000 0.866 356 G HN 0.452 nan 8.290 nan 0.000 0.534 357 A N 0.003 122.769 122.820 -0.090 0.000 2.491 357 A HA 0.597 4.922 4.320 0.007 0.000 0.261 357 A C 1.769 179.324 177.584 -0.048 0.000 1.101 357 A CA 1.283 53.276 52.037 -0.073 0.000 0.772 357 A CB 0.084 19.036 19.000 -0.080 0.000 1.043 357 A HN 2.369 nan 8.150 nan 0.000 0.501 358 S N 1.925 117.609 115.700 -0.027 0.000 2.474 358 S HA -0.184 4.290 4.470 0.007 0.000 0.235 358 S C 1.396 175.992 174.600 -0.008 0.000 0.997 358 S CA 1.114 59.309 58.200 -0.010 0.000 0.949 358 S CB -0.177 63.031 63.200 0.014 0.000 0.766 358 S HN 0.888 nan 8.310 nan 0.000 0.517 359 Q N 0.845 120.638 119.800 -0.012 0.000 2.322 359 Q HA 0.307 4.651 4.340 0.007 0.000 0.203 359 Q C 0.074 176.061 176.000 -0.022 0.000 0.923 359 Q CA -0.045 55.752 55.803 -0.010 0.000 0.949 359 Q CB -0.307 28.430 28.738 -0.003 0.000 1.039 359 Q HN 0.563 nan 8.270 nan 0.000 0.496 360 L N 0.663 121.867 121.223 -0.032 0.000 2.303 360 L HA 0.617 4.961 4.340 0.007 0.000 0.266 360 L C -0.136 176.713 176.870 -0.034 0.000 1.011 360 L CA -1.178 53.638 54.840 -0.039 0.000 0.818 360 L CB 1.774 43.798 42.059 -0.057 0.000 1.326 360 L HN -0.007 nan 8.230 nan 0.000 0.435 361 M N 0.151 119.731 119.600 -0.033 0.000 2.662 361 M HA 0.567 5.051 4.480 0.007 0.000 0.310 361 M C 0.595 176.876 176.300 -0.031 0.000 1.204 361 M CA -0.412 54.872 55.300 -0.028 0.000 0.891 361 M CB 1.129 33.716 32.600 -0.021 0.000 1.732 361 M HN 0.794 nan 8.290 nan 0.000 0.467 362 G N 1.233 110.017 108.800 -0.027 0.000 2.594 362 G HA2 -0.288 3.677 3.960 0.007 0.000 0.297 362 G HA3 -0.288 3.677 3.960 0.007 0.000 0.297 362 G C 0.718 175.598 174.900 -0.034 0.000 1.273 362 G CA 0.771 45.856 45.100 -0.026 0.000 0.974 362 G HN 0.880 nan 8.290 nan 0.000 0.552 363 E N 0.372 120.553 120.200 -0.031 0.000 2.219 363 E HA -0.193 4.162 4.350 0.007 0.000 0.198 363 E C 2.340 178.909 176.600 -0.052 0.000 0.998 363 E CA 1.438 57.816 56.400 -0.036 0.000 0.818 363 E CB -0.201 29.483 29.700 -0.027 0.000 0.741 363 E HN 0.443 nan 8.360 nan 0.000 0.477 364 N N 0.392 119.059 118.700 -0.055 0.000 2.309 364 N HA -0.154 4.591 4.740 0.007 0.000 0.182 364 N C 1.748 177.208 175.510 -0.083 0.000 1.018 364 N CA 0.709 53.715 53.050 -0.073 0.000 0.876 364 N CB -0.286 38.160 38.487 -0.067 0.000 0.972 364 N HN 0.205 nan 8.380 nan 0.000 0.434 365 R N 0.575 121.033 120.500 -0.069 0.000 2.066 365 R HA -0.046 4.299 4.340 0.007 0.000 0.224 365 R C 2.040 178.289 176.300 -0.084 0.000 1.122 365 R CA 1.657 57.712 56.100 -0.074 0.000 0.974 365 R CB -0.337 29.929 30.300 -0.057 0.000 0.871 365 R HN 0.330 nan 8.270 nan 0.000 0.435 366 T N -0.233 114.279 114.554 -0.071 0.000 2.833 366 T HA -0.195 4.160 4.350 0.007 0.000 0.269 366 T C 1.900 176.548 174.700 -0.087 0.000 1.054 366 T CA 1.508 63.565 62.100 -0.071 0.000 1.135 366 T CB -0.375 68.463 68.868 -0.050 0.000 0.869 366 T HN 0.463 nan 8.240 nan 0.000 0.466 367 M N 1.781 121.325 119.600 -0.092 0.000 2.686 367 M HA 0.182 4.666 4.480 0.007 0.000 0.246 367 M C 1.488 177.702 176.300 -0.143 0.000 1.096 367 M CA 1.195 56.432 55.300 -0.105 0.000 1.076 367 M CB -0.648 31.887 32.600 -0.108 0.000 1.504 367 M HN 0.305 nan 8.290 nan 0.000 0.524 368 T N -2.278 112.178 114.554 -0.164 0.000 3.044 368 T HA 0.422 4.776 4.350 0.007 0.000 0.260 368 T C 0.479 174.969 174.700 -0.351 0.000 1.019 368 T CA -0.491 61.479 62.100 -0.217 0.000 0.921 368 T CB -0.174 68.590 68.868 -0.172 0.000 1.053 368 T HN 0.385 nan 8.240 nan 0.000 0.533 369 I N 2.403 122.807 120.570 -0.277 0.000 2.634 369 I HA 0.160 4.334 4.170 0.007 0.000 0.284 369 I C 1.523 177.401 176.117 -0.398 0.000 1.124 369 I CA -0.440 60.690 61.300 -0.282 0.000 1.417 369 I CB 0.726 38.640 38.000 -0.142 0.000 1.396 369 I HN 0.257 nan 8.210 nan 0.000 0.571 370 H N 2.945 122.001 119.070 -0.024 0.000 2.516 370 H HA 0.097 4.657 4.556 0.007 0.000 0.284 370 H C 0.611 175.861 175.328 -0.130 0.000 0.999 370 H CA 0.037 56.061 56.048 -0.040 0.000 1.303 370 H CB 0.045 29.784 29.762 -0.038 0.000 1.452 370 H HN 0.513 nan 8.280 nan 0.000 0.530 371 N N 0.562 119.233 118.700 -0.047 0.000 2.407 371 N HA -0.003 4.742 4.740 0.007 0.000 0.250 371 N C 1.351 176.786 175.510 -0.125 0.000 1.236 371 N CA 1.602 54.583 53.050 -0.115 0.000 0.879 371 N CB 0.424 38.860 38.487 -0.085 0.000 1.088 371 N HN 0.553 nan 8.380 nan 0.000 0.450 372 G N 1.531 110.236 108.800 -0.159 0.000 2.212 372 G HA2 -0.263 3.701 3.960 0.007 0.000 0.266 372 G HA3 -0.263 3.701 3.960 0.007 0.000 0.266 372 G C 0.197 174.941 174.900 -0.261 0.000 0.978 372 G CA 0.558 45.550 45.100 -0.180 0.000 0.632 372 G HN 0.515 nan 8.290 nan 0.000 0.537 373 M N 0.065 119.557 119.600 -0.181 0.000 2.227 373 M HA 0.654 5.138 4.480 0.007 0.000 0.316 373 M C 0.608 176.901 176.300 -0.012 0.000 1.144 373 M CA -1.105 54.114 55.300 -0.134 0.000 1.121 373 M CB -0.027 32.629 32.600 0.092 0.000 1.440 373 M HN 0.009 nan 8.290 nan 0.000 0.473 374 F N 0.137 120.277 119.950 0.317 0.000 2.378 374 F HA 0.406 4.937 4.527 0.007 0.000 0.325 374 F C 0.110 176.165 175.800 0.425 0.000 1.097 374 F CA -0.664 57.583 58.000 0.412 0.000 1.079 374 F CB 0.237 39.408 39.000 0.287 0.000 1.240 374 F HN 0.296 nan 8.300 nan 0.000 0.519 375 F N 0.884 121.094 119.950 0.433 0.000 2.412 375 F HA 0.465 4.997 4.527 0.008 0.000 0.348 375 F C 0.070 176.021 175.800 0.252 0.000 1.102 375 F CA 0.105 58.078 58.000 -0.044 0.000 1.196 375 F CB 0.581 39.446 39.000 -0.225 0.000 1.144 375 F HN 0.317 nan 8.300 nan 0.000 0.541 376 S N 2.396 118.055 115.700 -0.069 0.000 2.542 376 S HA 0.691 5.165 4.470 0.007 0.000 0.293 376 S C -0.521 174.076 174.600 -0.006 0.000 1.089 376 S CA -0.742 57.552 58.200 0.157 0.000 0.961 376 S CB 1.867 65.195 63.200 0.214 0.000 1.062 376 S HN 0.761 nan 8.310 nan 0.000 0.483 377 T N -0.906 113.783 114.554 0.225 0.000 2.887 377 T HA 0.465 4.819 4.350 0.007 0.000 0.292 377 T C 0.573 175.385 174.700 0.188 0.000 1.087 377 T CA -0.843 61.367 62.100 0.184 0.000 1.009 377 T CB 0.509 69.539 68.868 0.270 0.000 1.203 377 T HN 0.645 nan 8.240 nan 0.000 0.518 378 Y N 0.478 120.868 120.300 0.150 0.000 2.574 378 Y HA 0.114 4.669 4.550 0.008 0.000 0.294 378 Y C 1.107 177.062 175.900 0.092 0.000 1.142 378 Y CA 1.019 59.180 58.100 0.102 0.000 1.314 378 Y CB -0.572 37.941 38.460 0.088 0.000 0.991 378 Y HN 0.633 nan 8.280 nan 0.000 0.555 379 D N -0.070 120.219 120.400 -0.185 0.000 2.462 379 D HA 0.175 4.819 4.640 0.007 0.000 0.221 379 D C -0.130 176.141 176.300 -0.047 0.000 1.173 379 D CA -0.221 53.711 54.000 -0.115 0.000 0.831 379 D CB 0.043 40.722 40.800 -0.202 0.000 1.001 379 D HN 0.288 nan 8.370 nan 0.000 0.499 380 R N 0.960 121.468 120.500 0.013 0.000 3.039 380 R HA 0.174 4.518 4.340 0.007 0.000 0.264 380 R C -1.958 174.368 176.300 0.045 0.000 1.708 380 R CA -0.369 55.707 56.100 -0.040 0.000 1.134 380 R CB 0.365 30.558 30.300 -0.179 0.000 1.386 380 R HN -0.182 nan 8.270 nan 0.000 0.477 381 D N 1.737 122.144 120.400 0.011 0.000 2.325 381 D HA 0.203 4.847 4.640 0.007 0.000 0.251 381 D C -0.452 175.883 176.300 0.059 0.000 1.196 381 D CA 0.120 54.155 54.000 0.057 0.000 0.866 381 D CB 0.845 41.663 40.800 0.030 0.000 1.101 381 D HN 0.462 nan 8.370 nan 0.000 0.476 382 N N 3.088 121.876 118.700 0.145 0.000 2.377 382 N HA 0.066 4.810 4.740 0.007 0.000 0.259 382 N C -0.572 175.122 175.510 0.307 0.000 1.332 382 N CA -0.366 52.795 53.050 0.185 0.000 0.877 382 N CB 0.461 39.074 38.487 0.209 0.000 1.299 382 N HN 0.548 nan 8.380 nan 0.000 0.501 383 D N -1.025 119.530 120.400 0.260 0.000 2.398 383 D HA 0.198 4.842 4.640 0.007 0.000 0.264 383 D C 1.430 177.895 176.300 0.275 0.000 1.263 383 D CA -0.330 53.848 54.000 0.296 0.000 1.037 383 D CB 0.257 41.241 40.800 0.306 0.000 1.101 383 D HN -0.043 nan 8.370 nan 0.000 0.551 384 G N -2.210 106.745 108.800 0.259 0.000 3.088 384 G HA2 0.026 3.991 3.960 0.007 0.000 0.217 384 G HA3 0.026 3.991 3.960 0.007 0.000 0.217 384 G C -0.762 174.293 174.900 0.258 0.000 1.159 384 G CA -0.527 44.697 45.100 0.205 0.000 0.760 384 G HN 0.386 nan 8.290 nan 0.000 0.550 385 W N 1.698 123.034 121.300 0.060 0.000 2.314 385 W HA 0.623 5.288 4.660 0.007 0.000 0.310 385 W C -0.760 175.779 176.519 0.033 0.000 1.075 385 W CA -2.081 55.285 57.345 0.035 0.000 1.253 385 W CB 0.558 30.032 29.460 0.023 0.000 1.238 385 W HN -0.180 nan 8.180 nan 0.000 0.440 386 L N 7.934 129.265 121.223 0.181 0.000 2.352 386 L HA 0.325 4.670 4.340 0.007 0.000 0.272 386 L C 0.448 177.259 176.870 -0.097 0.000 1.109 386 L CA -0.018 54.836 54.840 0.023 0.000 0.952 386 L CB -0.178 41.917 42.059 0.059 0.000 1.314 386 L HN 0.192 nan 8.230 nan 0.000 0.427 387 T N -1.315 113.080 114.554 -0.266 0.000 2.927 387 T HA 0.290 4.645 4.350 0.007 0.000 0.286 387 T C 0.754 175.320 174.700 -0.222 0.000 1.040 387 T CA -0.523 61.376 62.100 -0.335 0.000 1.010 387 T CB 2.338 70.795 68.868 -0.685 0.000 1.177 387 T HN 0.272 nan 8.240 nan 0.000 0.546 388 S N -0.574 115.012 115.700 -0.189 0.000 2.564 388 S HA 0.106 4.581 4.470 0.007 0.000 0.231 388 S C 0.400 174.920 174.600 -0.133 0.000 1.067 388 S CA -0.087 58.036 58.200 -0.128 0.000 0.908 388 S CB 0.027 63.176 63.200 -0.085 0.000 0.809 388 S HN 0.764 nan 8.310 nan 0.000 0.491 389 D N 2.743 123.045 120.400 -0.162 0.000 2.382 389 D HA 0.108 4.753 4.640 0.007 0.000 0.259 389 D C -1.560 174.640 176.300 -0.167 0.000 1.224 389 D CA -1.758 52.158 54.000 -0.141 0.000 0.894 389 D CB 1.432 42.150 40.800 -0.136 0.000 1.127 389 D HN 0.117 nan 8.370 nan 0.000 0.487 390 P HA -0.153 nan 4.420 nan 0.000 0.218 390 P C 1.041 178.280 177.300 -0.101 0.000 1.146 390 P CA 1.001 64.045 63.100 -0.094 0.000 0.813 390 P CB 0.234 31.904 31.700 -0.051 0.000 0.778 391 R N 0.114 120.556 120.500 -0.098 0.000 2.189 391 R HA 0.017 4.361 4.340 0.007 0.000 0.218 391 R C 0.945 177.160 176.300 -0.142 0.000 1.074 391 R CA 0.640 56.685 56.100 -0.092 0.000 0.991 391 R CB -0.310 29.964 30.300 -0.044 0.000 0.883 391 R HN 0.296 nan 8.270 nan 0.000 0.457 392 K N 2.356 122.599 120.400 -0.262 0.000 2.187 392 K HA 0.105 4.429 4.320 0.007 0.000 0.242 392 K C -0.413 175.812 176.600 -0.625 0.000 1.179 392 K CA 0.265 56.211 56.287 -0.568 0.000 1.097 392 K CB 0.413 32.358 32.500 -0.925 0.000 1.634 392 K HN 0.111 nan 8.250 nan 0.000 0.335 393 Q N 0.924 120.634 119.800 -0.150 0.000 2.269 393 Q HA 0.137 4.482 4.340 0.007 0.000 0.263 393 Q C 0.257 176.354 176.000 0.162 0.000 0.983 393 Q CA -0.528 55.293 55.803 0.030 0.000 0.777 393 Q CB 1.715 30.445 28.738 -0.013 0.000 1.273 393 Q HN 0.510 nan 8.270 nan 0.000 0.440 394 c N 0.662 119.402 118.600 0.235 0.000 2.403 394 c HA -0.168 4.406 4.570 0.007 0.000 0.277 394 c C 2.670 176.516 174.090 -0.406 0.000 1.248 394 c CA 1.729 57.998 56.329 -0.100 0.000 1.762 394 c CB -0.431 41.936 42.510 -0.239 0.000 2.014 394 c HN 0.916 nan 8.230 nan 0.000 0.486 395 S N -0.288 115.278 115.700 -0.223 0.000 2.428 395 S HA -0.094 4.381 4.470 0.007 0.000 0.230 395 S C 1.864 176.483 174.600 0.032 0.000 1.014 395 S CA 1.169 59.323 58.200 -0.077 0.000 0.957 395 S CB -0.191 63.103 63.200 0.157 0.000 0.784 395 S HN 0.663 nan 8.310 nan 0.000 0.499 396 K N 0.494 120.899 120.400 0.009 0.000 2.116 396 K HA 0.062 4.386 4.320 0.007 0.000 0.203 396 K C 0.412 176.919 176.600 -0.154 0.000 1.052 396 K CA 0.713 56.971 56.287 -0.047 0.000 0.952 396 K CB 0.059 32.490 32.500 -0.115 0.000 0.729 396 K HN 0.543 nan 8.250 nan 0.000 0.446 397 E N 0.515 120.634 120.200 -0.135 0.000 2.248 397 E HA 0.062 4.417 4.350 0.007 0.000 0.272 397 E C -0.532 176.084 176.600 0.026 0.000 1.008 397 E CA -0.442 55.932 56.400 -0.044 0.000 0.856 397 E CB 1.012 30.722 29.700 0.018 0.000 1.120 397 E HN 0.040 nan 8.360 nan 0.000 0.397 398 D N 0.431 120.908 120.400 0.129 0.000 2.439 398 D HA -0.186 4.458 4.640 0.007 0.000 0.172 398 D C 1.035 177.412 176.300 0.129 0.000 1.026 398 D CA 1.572 55.639 54.000 0.113 0.000 1.043 398 D CB -1.405 39.435 40.800 0.068 0.000 1.098 398 D HN 0.861 nan 8.370 nan 0.000 0.467 399 G N 0.116 108.992 108.800 0.127 0.000 2.168 399 G HA2 0.007 3.972 3.960 0.007 0.000 0.263 399 G HA3 0.007 3.972 3.960 0.007 0.000 0.263 399 G C 0.595 175.618 174.900 0.205 0.000 0.977 399 G CA 1.218 46.409 45.100 0.151 0.000 0.659 399 G HN 1.201 nan 8.290 nan 0.000 0.533 400 G N -1.602 107.359 108.800 0.268 0.000 2.921 400 G HA2 0.798 4.763 3.960 0.007 0.000 0.291 400 G HA3 0.798 4.763 3.960 0.007 0.000 0.291 400 G C -0.026 174.967 174.900 0.156 0.000 1.370 400 G CA -0.030 45.235 45.100 0.275 0.000 0.847 400 G HN 1.296 nan 8.290 nan 0.000 0.532 401 G N -0.928 107.721 108.800 -0.252 0.000 2.335 401 G HA2 0.559 4.523 3.960 0.007 0.000 0.316 401 G HA3 0.559 4.523 3.960 0.007 0.000 0.316 401 G C -1.071 173.173 174.900 -1.094 0.000 1.129 401 G CA -0.442 44.070 45.100 -0.980 0.000 0.899 401 G HN 0.557 nan 8.290 nan 0.000 0.448 402 W N 2.832 123.034 121.300 -1.829 0.000 2.989 402 W HA 0.288 4.953 4.660 0.007 0.000 0.344 402 W C -1.201 174.443 176.519 -1.459 0.000 1.233 402 W CA -1.251 55.072 57.345 -1.703 0.000 1.187 402 W CB 1.267 29.803 29.460 -1.539 0.000 1.443 402 W HN 0.441 nan 8.180 nan 0.000 0.573 403 W N 4.308 124.844 121.300 -1.273 0.000 1.438 403 W HA 0.145 4.809 4.660 0.007 0.000 0.455 403 W C -0.687 175.673 176.519 -0.266 0.000 0.656 403 W CA -0.284 56.672 57.345 -0.647 0.000 2.049 403 W CB -1.135 27.967 29.460 -0.596 0.000 1.683 403 W HN 0.072 nan 8.180 nan 0.000 0.228 404 Y N 1.481 121.881 120.300 0.168 0.000 2.480 404 Y HA -0.040 4.514 4.550 0.007 0.000 0.338 404 Y C 1.199 177.223 175.900 0.206 0.000 1.220 404 Y CA 0.612 58.891 58.100 0.297 0.000 1.430 404 Y CB 0.341 38.949 38.460 0.246 0.000 1.311 404 Y HN 0.094 nan 8.280 nan 0.000 0.575 405 N N 2.560 121.452 118.700 0.321 0.000 2.750 405 N HA 0.128 4.873 4.740 0.007 0.000 0.253 405 N C -0.725 174.819 175.510 0.056 0.000 1.408 405 N CA -0.612 52.518 53.050 0.133 0.000 0.780 405 N CB 0.017 38.493 38.487 -0.017 0.000 1.191 405 N HN 0.666 nan 8.380 nan 0.000 0.511 406 R N 0.890 121.415 120.500 0.041 0.000 3.184 406 R HA -0.244 4.100 4.340 0.007 0.000 0.242 406 R C -0.112 176.013 176.300 -0.292 0.000 0.907 406 R CA 0.801 56.767 56.100 -0.223 0.000 0.618 406 R CB -1.814 28.370 30.300 -0.192 0.000 1.016 406 R HN 0.602 nan 8.270 nan 0.000 0.469 407 c N -1.887 116.582 118.600 -0.219 0.000 2.341 407 c HA 0.255 4.829 4.570 0.007 0.000 0.372 407 c C 0.750 175.025 174.090 0.309 0.000 1.430 407 c CA 0.531 56.869 56.329 0.015 0.000 2.316 407 c CB 0.178 42.640 42.510 -0.081 0.000 2.416 407 c HN 0.799 nan 8.230 nan 0.000 0.583 408 H N -1.852 117.309 119.070 0.152 0.000 2.981 408 H HA 0.552 5.113 4.556 0.007 0.000 0.327 408 H C -0.230 175.168 175.328 0.117 0.000 1.342 408 H CA 0.189 56.405 56.048 0.280 0.000 1.123 408 H CB 1.347 31.432 29.762 0.537 0.000 1.851 408 H HN 0.011 nan 8.280 nan 0.000 0.531 409 A N 0.886 123.984 122.820 0.462 0.000 2.127 409 A HA 0.627 4.952 4.320 0.007 0.000 0.204 409 A C 0.663 178.348 177.584 0.168 0.000 1.243 409 A CA 0.638 52.775 52.037 0.168 0.000 0.887 409 A CB 0.158 19.141 19.000 -0.027 0.000 0.933 409 A HN 0.914 nan 8.150 nan 0.000 0.479 410 A N -0.076 122.873 122.820 0.214 0.000 2.371 410 A HA 0.660 4.984 4.320 0.007 0.000 0.311 410 A C -0.840 176.450 177.584 -0.491 0.000 1.068 410 A CA -0.534 51.379 52.037 -0.206 0.000 0.744 410 A CB 0.752 19.451 19.000 -0.502 0.000 1.239 410 A HN 0.066 nan 8.150 nan 0.000 0.435 411 N N 1.823 120.144 118.700 -0.631 0.000 2.723 411 N HA 0.364 5.108 4.740 0.007 0.000 0.290 411 N C -3.013 172.059 175.510 -0.729 0.000 1.882 411 N CA -1.696 50.802 53.050 -0.920 0.000 0.851 411 N CB 1.185 39.179 38.487 -0.823 0.000 1.234 411 N HN 0.343 nan 8.380 nan 0.000 0.491 412 P HA 0.324 nan 4.420 nan 0.000 0.272 412 P C -0.207 176.734 177.300 -0.598 0.000 1.223 412 P CA 0.240 63.007 63.100 -0.556 0.000 0.784 412 P CB 0.670 32.131 31.700 -0.399 0.000 0.923 413 N N -2.206 116.271 118.700 -0.372 0.000 2.997 413 N HA -0.101 4.643 4.740 0.007 0.000 0.214 413 N C 0.731 176.199 175.510 -0.071 0.000 0.904 413 N CA 1.575 54.525 53.050 -0.167 0.000 1.021 413 N CB -2.136 36.386 38.487 0.059 0.000 1.040 413 N HN 0.643 nan 8.380 nan 0.000 0.573 414 G N 0.108 108.810 108.800 -0.163 0.000 2.553 414 G HA2 0.455 4.419 3.960 0.007 0.000 0.278 414 G HA3 0.455 4.419 3.960 0.007 0.000 0.278 414 G C 0.119 175.013 174.900 -0.011 0.000 1.349 414 G CA -0.447 44.619 45.100 -0.057 0.000 1.037 414 G HN 0.096 nan 8.290 nan 0.000 0.508 415 R N -0.865 119.623 120.500 -0.021 0.000 2.357 415 R HA 0.108 4.452 4.340 0.007 0.000 0.296 415 R C -1.259 174.962 176.300 -0.131 0.000 1.052 415 R CA -0.451 55.589 56.100 -0.099 0.000 0.988 415 R CB 1.230 31.383 30.300 -0.246 0.000 1.025 415 R HN 0.519 nan 8.270 nan 0.000 0.469 416 Y N 3.315 123.508 120.300 -0.178 0.000 2.600 416 Y HA 0.125 4.679 4.550 0.008 0.000 0.351 416 Y C -0.806 175.043 175.900 -0.085 0.000 1.042 416 Y CA -0.364 57.702 58.100 -0.056 0.000 1.333 416 Y CB -0.004 38.481 38.460 0.043 0.000 1.172 416 Y HN 0.398 nan 8.280 nan 0.000 0.517 417 Y N 4.626 124.777 120.300 -0.249 0.000 2.336 417 Y HA 0.032 4.587 4.550 0.008 0.000 0.335 417 Y C 0.210 175.943 175.900 -0.279 0.000 1.046 417 Y CA -0.514 57.459 58.100 -0.211 0.000 1.198 417 Y CB 0.491 38.748 38.460 -0.338 0.000 1.182 417 Y HN 0.590 nan 8.280 nan 0.000 0.502 418 W N 4.368 125.579 121.300 -0.149 0.000 2.303 418 W HA 0.332 4.996 4.660 0.007 0.000 0.318 418 W C 0.714 176.748 176.519 -0.809 0.000 1.362 418 W CA 0.987 58.129 57.345 -0.337 0.000 1.234 418 W CB 0.815 30.218 29.460 -0.095 0.000 1.248 418 W HN 0.865 nan 8.180 nan 0.000 0.546 419 G N 3.119 110.497 108.800 -2.370 0.000 2.217 419 G HA2 -0.202 3.762 3.960 0.007 0.000 0.246 419 G HA3 -0.202 3.762 3.960 0.007 0.000 0.246 419 G C 0.932 174.831 174.900 -1.668 0.000 0.990 419 G CA 0.653 44.719 45.100 -1.722 0.000 0.627 419 G HN 1.761 nan 8.290 nan 0.000 0.522 420 G N -1.090 106.750 108.800 -1.600 0.000 2.729 420 G HA2 -0.228 3.736 3.960 0.007 0.000 0.216 420 G HA3 -0.228 3.736 3.960 0.007 0.000 0.216 420 G C 0.355 174.810 174.900 -0.743 0.000 1.252 420 G CA 0.934 45.324 45.100 -1.184 0.000 0.751 420 G HN 1.275 nan 8.290 nan 0.000 0.527 421 Q N 1.014 120.551 119.800 -0.438 0.000 2.327 421 Q HA 0.609 4.954 4.340 0.007 0.000 0.254 421 Q C -0.193 175.779 176.000 -0.048 0.000 0.952 421 Q CA 0.135 55.841 55.803 -0.161 0.000 0.884 421 Q CB 1.239 29.919 28.738 -0.097 0.000 1.224 421 Q HN 1.002 nan 8.270 nan 0.000 0.422 422 Y N -2.482 117.685 120.300 -0.222 0.000 2.656 422 Y HA 0.716 5.271 4.550 0.008 0.000 0.334 422 Y C -0.776 175.061 175.900 -0.105 0.000 1.179 422 Y CA -1.183 56.734 58.100 -0.305 0.000 1.050 422 Y CB 0.888 38.814 38.460 -0.891 0.000 1.308 422 Y HN 0.556 nan 8.280 nan 0.000 0.456 423 T N -2.181 112.257 114.554 -0.193 0.000 2.864 423 T HA 0.249 4.603 4.350 0.007 0.000 0.289 423 T C 0.339 174.848 174.700 -0.319 0.000 1.082 423 T CA -0.392 61.447 62.100 -0.435 0.000 1.009 423 T CB 1.224 69.887 68.868 -0.342 0.000 1.234 423 T HN 1.264 nan 8.240 nan 0.000 0.526 424 W N 1.789 122.724 121.300 -0.608 0.000 2.374 424 W HA -0.058 4.606 4.660 0.007 0.000 0.288 424 W C 0.307 176.800 176.519 -0.044 0.000 1.218 424 W CA 1.873 59.063 57.345 -0.259 0.000 1.245 424 W CB -0.980 28.289 29.460 -0.319 0.000 1.126 424 W HN 0.742 nan 8.180 nan 0.000 0.545 425 D N 0.206 119.763 120.400 -1.405 0.000 2.336 425 D HA 0.019 4.664 4.640 0.007 0.000 0.228 425 D C 1.482 177.491 176.300 -0.484 0.000 1.120 425 D CA 0.168 53.438 54.000 -1.217 0.000 0.839 425 D CB -0.636 39.330 40.800 -1.391 0.000 0.932 425 D HN 0.257 nan 8.370 nan 0.000 0.509 426 M N -0.374 119.087 119.600 -0.231 0.000 2.393 426 M HA 0.296 4.781 4.480 0.007 0.000 0.270 426 M C 0.661 177.058 176.300 0.161 0.000 1.127 426 M CA -0.112 55.185 55.300 -0.004 0.000 1.104 426 M CB 0.942 33.592 32.600 0.083 0.000 1.523 426 M HN 0.033 nan 8.290 nan 0.000 0.546 427 A N 1.314 124.265 122.820 0.218 0.000 2.354 427 A HA 0.192 4.517 4.320 0.007 0.000 0.281 427 A C 1.088 178.765 177.584 0.155 0.000 1.174 427 A CA -0.243 51.995 52.037 0.336 0.000 0.828 427 A CB 0.407 19.715 19.000 0.514 0.000 1.099 427 A HN 0.388 nan 8.150 nan 0.000 0.516 428 K N 1.410 121.855 120.400 0.075 0.000 2.032 428 K HA -0.224 4.101 4.320 0.007 0.000 0.218 428 K C 0.603 177.039 176.600 -0.274 0.000 1.054 428 K CA 2.142 58.342 56.287 -0.146 0.000 0.941 428 K CB -0.213 32.149 32.500 -0.230 0.000 0.720 428 K HN 0.893 nan 8.250 nan 0.000 0.449 429 H N -1.560 117.597 119.070 0.145 0.000 2.519 429 H HA 0.158 4.718 4.556 0.007 0.000 0.289 429 H C 0.879 176.343 175.328 0.227 0.000 1.040 429 H CA 0.646 56.790 56.048 0.160 0.000 1.165 429 H CB 0.851 30.698 29.762 0.142 0.000 1.462 429 H HN 0.641 nan 8.280 nan 0.000 0.555 430 G N 2.018 111.017 108.800 0.331 0.000 2.155 430 G HA2 -0.321 3.643 3.960 0.007 0.000 0.257 430 G HA3 -0.321 3.643 3.960 0.007 0.000 0.257 430 G C 0.724 175.932 174.900 0.514 0.000 0.983 430 G CA 0.894 46.269 45.100 0.458 0.000 0.676 430 G HN 0.612 nan 8.290 nan 0.000 0.528 431 T N -2.375 112.455 114.554 0.461 0.000 2.905 431 T HA 0.573 4.928 4.350 0.007 0.000 0.283 431 T C -0.077 174.804 174.700 0.302 0.000 1.031 431 T CA 0.138 62.468 62.100 0.383 0.000 1.002 431 T CB 1.842 70.846 68.868 0.226 0.000 1.200 431 T HN 0.371 nan 8.240 nan 0.000 0.560 432 D N 1.457 121.805 120.400 -0.087 0.000 2.508 432 D HA 0.186 4.830 4.640 0.007 0.000 0.224 432 D C -0.129 176.270 176.300 0.165 0.000 1.171 432 D CA -0.458 53.343 54.000 -0.331 0.000 1.006 432 D CB -0.193 40.100 40.800 -0.845 0.000 1.073 432 D HN 0.670 nan 8.370 nan 0.000 0.513 433 D N 0.598 121.185 120.400 0.311 0.000 2.481 433 D HA 0.520 5.164 4.640 0.007 0.000 0.283 433 D C 0.745 177.154 176.300 0.181 0.000 1.192 433 D CA -0.341 53.806 54.000 0.245 0.000 1.100 433 D CB -0.293 40.660 40.800 0.254 0.000 1.166 433 D HN 0.490 nan 8.370 nan 0.000 0.584 434 G N -1.948 106.915 108.800 0.105 0.000 2.767 434 G HA2 -0.029 3.935 3.960 0.007 0.000 0.686 434 G HA3 -0.029 3.935 3.960 0.007 0.000 0.686 434 G C -0.391 174.523 174.900 0.022 0.000 1.213 434 G CA -0.350 44.774 45.100 0.039 0.000 0.803 434 G HN 0.792 nan 8.290 nan 0.000 0.603 435 V N 2.589 122.512 119.914 0.014 0.000 2.266 435 V HA 0.289 4.413 4.120 0.007 0.000 0.240 435 V C 1.127 177.281 176.094 0.099 0.000 1.225 435 V CA -0.221 62.083 62.300 0.006 0.000 1.237 435 V CB 0.200 32.029 31.823 0.010 0.000 1.343 435 V HN 0.705 nan 8.190 nan 0.000 0.496 436 V N 3.664 123.624 119.914 0.077 0.000 2.617 436 V HA 0.430 4.554 4.120 0.007 0.000 0.298 436 V C -0.222 176.034 176.094 0.269 0.000 1.048 436 V CA -0.637 61.770 62.300 0.178 0.000 0.964 436 V CB 2.199 34.109 31.823 0.145 0.000 1.004 436 V HN 0.899 nan 8.190 nan 0.000 0.466 437 W N 5.920 127.310 121.300 0.150 0.000 2.481 437 W HA 0.334 4.998 4.660 0.007 0.000 0.285 437 W C 0.350 176.985 176.519 0.192 0.000 1.017 437 W CA -0.684 56.765 57.345 0.174 0.000 1.499 437 W CB 1.596 31.181 29.460 0.209 0.000 1.381 437 W HN 0.646 nan 8.180 nan 0.000 0.390 438 M N 1.702 121.318 119.600 0.026 0.000 2.144 438 M HA -0.271 4.213 4.480 0.007 0.000 0.260 438 M C 1.598 177.960 176.300 0.104 0.000 1.067 438 M CA 1.952 57.281 55.300 0.048 0.000 1.095 438 M CB -0.260 32.325 32.600 -0.025 0.000 1.365 438 M HN 0.288 nan 8.290 nan 0.000 0.406 439 N N -1.117 117.646 118.700 0.105 0.000 2.453 439 N HA -0.172 4.572 4.740 0.007 0.000 0.183 439 N C 1.340 177.084 175.510 0.390 0.000 1.041 439 N CA 0.977 54.149 53.050 0.203 0.000 0.900 439 N CB -0.004 38.587 38.487 0.172 0.000 0.961 439 N HN 0.458 nan 8.380 nan 0.000 0.443 440 W N 1.704 123.185 121.300 0.301 0.000 2.783 440 W HA 0.185 4.850 4.660 0.008 0.000 0.287 440 W C 1.207 177.777 176.519 0.085 0.000 1.085 440 W CA 0.921 58.386 57.345 0.201 0.000 1.646 440 W CB 0.104 29.692 29.460 0.214 0.000 1.135 440 W HN -0.316 nan 8.180 nan 0.000 0.548 441 K N 0.427 120.825 120.400 -0.003 0.000 2.438 441 K HA 0.377 4.701 4.320 0.007 0.000 0.205 441 K C 0.506 177.084 176.600 -0.036 0.000 1.033 441 K CA 0.654 56.801 56.287 -0.233 0.000 1.089 441 K CB 0.577 32.821 32.500 -0.428 0.000 0.857 441 K HN 0.254 nan 8.250 nan 0.000 0.522 442 G N 1.052 109.876 108.800 0.040 0.000 2.741 442 G HA2 -0.275 3.690 3.960 0.007 0.000 0.222 442 G HA3 -0.275 3.690 3.960 0.007 0.000 0.222 442 G C 0.601 175.503 174.900 0.004 0.000 1.364 442 G CA -0.056 45.059 45.100 0.025 0.000 0.866 442 G HN 0.069 nan 8.290 nan 0.000 0.555 443 S N -0.866 114.751 115.700 -0.137 0.000 2.436 443 S HA 0.051 4.525 4.470 0.007 0.000 0.228 443 S C 1.111 175.314 174.600 -0.661 0.000 1.014 443 S CA 1.827 59.771 58.200 -0.428 0.000 0.950 443 S CB -0.104 62.614 63.200 -0.804 0.000 0.784 443 S HN 0.472 nan 8.310 nan 0.000 0.504 444 W N 0.773 121.997 121.300 -0.126 0.000 3.086 444 W HA 0.457 5.122 4.660 0.009 0.000 0.436 444 W C -0.334 176.039 176.519 -0.243 0.000 0.939 444 W CA -0.703 56.342 57.345 -0.500 0.000 2.108 444 W CB 0.087 29.271 29.460 -0.461 0.000 1.093 444 W HN 0.119 nan 8.180 nan 0.000 0.783 445 Y N 0.979 121.342 120.300 0.105 0.000 2.386 445 Y HA 0.512 5.066 4.550 0.007 0.000 0.334 445 Y C -0.493 175.569 175.900 0.271 0.000 1.002 445 Y CA -1.339 56.867 58.100 0.176 0.000 1.068 445 Y CB 1.682 40.172 38.460 0.050 0.000 1.203 445 Y HN -0.241 nan 8.280 nan 0.000 0.443 446 S N 7.312 122.972 115.700 -0.066 0.000 2.449 446 S HA 0.573 5.047 4.470 0.007 0.000 0.310 446 S C -0.511 174.144 174.600 0.091 0.000 1.096 446 S CA -0.909 57.331 58.200 0.067 0.000 1.095 446 S CB 0.289 63.491 63.200 0.004 0.000 1.007 446 S HN 0.652 nan 8.310 nan 0.000 0.474 447 M N 3.707 123.421 119.600 0.188 0.000 2.240 447 M HA 0.211 4.696 4.480 0.007 0.000 0.317 447 M C 1.574 177.810 176.300 -0.108 0.000 1.087 447 M CA 0.312 55.718 55.300 0.176 0.000 1.176 447 M CB -0.108 32.586 32.600 0.157 0.000 1.439 447 M HN 0.871 nan 8.290 nan 0.000 0.452 448 R N 0.778 120.987 120.500 -0.485 0.000 2.100 448 R HA 0.081 4.425 4.340 0.007 0.000 0.220 448 R C -0.036 176.063 176.300 -0.334 0.000 1.091 448 R CA 1.095 56.592 56.100 -1.005 0.000 0.986 448 R CB 0.602 29.966 30.300 -1.559 0.000 0.888 448 R HN 0.524 nan 8.270 nan 0.000 0.444 449 K N 0.322 120.602 120.400 -0.200 0.000 2.422 449 K HA 0.331 4.656 4.320 0.007 0.000 0.251 449 K C -1.539 175.014 176.600 -0.078 0.000 0.933 449 K CA -0.877 55.343 56.287 -0.113 0.000 0.798 449 K CB 2.346 34.760 32.500 -0.143 0.000 1.238 449 K HN -0.061 nan 8.250 nan 0.000 0.428 450 M N 1.041 120.593 119.600 -0.080 0.000 2.325 450 M HA 0.306 4.791 4.480 0.007 0.000 0.285 450 M C -1.906 174.325 176.300 -0.116 0.000 1.119 450 M CA -0.037 55.205 55.300 -0.097 0.000 0.959 450 M CB 2.102 34.670 32.600 -0.054 0.000 1.737 450 M HN 0.614 nan 8.290 nan 0.000 0.486 451 S N 4.206 119.821 115.700 -0.141 0.000 2.596 451 S HA 0.936 5.410 4.470 0.007 0.000 0.270 451 S C -1.161 173.357 174.600 -0.138 0.000 1.155 451 S CA -0.984 57.134 58.200 -0.137 0.000 0.827 451 S CB 1.839 64.949 63.200 -0.150 0.000 1.130 451 S HN 0.864 nan 8.310 nan 0.000 0.467 452 M N 1.950 121.481 119.600 -0.115 0.000 2.326 452 M HA 0.570 5.054 4.480 0.007 0.000 0.292 452 M C -1.183 175.056 176.300 -0.102 0.000 1.081 452 M CA -0.407 54.832 55.300 -0.101 0.000 0.919 452 M CB 2.623 35.231 32.600 0.013 0.000 1.634 452 M HN 0.945 nan 8.290 nan 0.000 0.451 453 K N 3.431 123.767 120.400 -0.108 0.000 2.556 453 K HA 0.861 5.186 4.320 0.007 0.000 0.274 453 K C -1.733 175.001 176.600 0.223 0.000 0.966 453 K CA -0.885 55.429 56.287 0.046 0.000 0.865 453 K CB 2.531 35.061 32.500 0.051 0.000 1.444 453 K HN 0.821 nan 8.250 nan 0.000 0.433 454 I N -2.239 118.558 120.570 0.379 0.000 2.969 454 I HA 0.697 4.871 4.170 0.007 0.000 0.307 454 I C -1.293 174.980 176.117 0.260 0.000 1.149 454 I CA -1.166 60.371 61.300 0.395 0.000 1.008 454 I CB 2.612 40.787 38.000 0.292 0.000 1.232 454 I HN 0.784 nan 8.210 nan 0.000 0.435 455 R N 3.314 123.855 120.500 0.068 0.000 2.566 455 R HA 0.424 4.769 4.340 0.007 0.000 0.271 455 R C -2.394 173.801 176.300 -0.176 0.000 1.071 455 R CA -1.380 54.580 56.100 -0.233 0.000 0.915 455 R CB 2.532 32.334 30.300 -0.831 0.000 1.228 455 R HN 0.402 nan 8.270 nan 0.000 0.449 456 P HA -0.158 nan 4.420 nan 0.000 0.223 456 P C 0.325 177.332 177.300 -0.488 0.000 1.140 456 P CA 1.104 63.944 63.100 -0.434 0.000 0.783 456 P CB -0.082 31.232 31.700 -0.645 0.000 0.759 457 F N -4.305 115.348 119.950 -0.495 0.000 2.520 457 F HA -0.325 4.206 4.527 0.007 0.000 0.760 457 F C 0.168 175.863 175.800 -0.174 0.000 0.485 457 F CA 1.330 59.158 58.000 -0.286 0.000 0.771 457 F CB -1.699 37.197 39.000 -0.174 0.000 1.613 457 F HN -0.123 nan 8.300 nan 0.000 0.280 458 F N 0.000 119.890 119.950 -0.100 0.000 2.286 458 F HA 0.000 4.531 4.527 0.007 0.000 0.279 458 F CA 0.000 57.851 58.000 -0.249 0.000 1.383 458 F CB 0.000 38.900 39.000 -0.167 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574