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 2hpc_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 0.000 176.867 176.870 -0.005 0.000 1.165 151 L CA 0.000 54.886 54.840 0.077 0.000 0.813 151 L CB 0.000 42.154 42.059 0.159 0.000 0.961 152 Y N 1.463 121.761 120.300 -0.002 0.000 2.172 152 Y HA -0.271 4.295 4.550 0.027 0.000 0.280 152 Y C 2.385 178.283 175.900 -0.002 0.000 1.209 152 Y CA 1.729 59.828 58.100 -0.002 0.000 1.171 152 Y CB -1.593 36.865 38.460 -0.002 0.000 0.965 152 Y HN 0.311 nan 8.280 nan 0.000 0.520 153 I N 1.282 121.408 120.570 -0.740 0.000 2.285 153 I HA -0.410 3.777 4.170 0.028 0.000 0.254 153 I C 0.376 176.390 176.117 -0.172 0.000 1.093 153 I CA 2.163 63.191 61.300 -0.453 0.000 1.368 153 I CB -0.519 37.242 38.000 -0.399 0.000 1.054 153 I HN 0.323 nan 8.210 nan 0.000 0.435 154 D N 1.069 121.401 120.400 -0.114 0.000 2.636 154 D HA -0.086 4.571 4.640 0.028 0.000 0.256 154 D C 1.118 177.409 176.300 -0.015 0.000 1.280 154 D CA 0.462 54.432 54.000 -0.051 0.000 0.910 154 D CB -0.049 40.731 40.800 -0.033 0.000 1.045 154 D HN 0.686 nan 8.370 nan 0.000 0.472 155 E N -2.561 117.634 120.200 -0.010 0.000 2.606 155 E HA -0.028 4.339 4.350 0.028 0.000 0.224 155 E C 1.495 178.101 176.600 0.011 0.000 0.930 155 E CA -0.028 56.384 56.400 0.021 0.000 1.125 155 E CB -0.376 29.363 29.700 0.066 0.000 1.123 155 E HN 0.099 nan 8.360 nan 0.000 0.522 156 T N -0.616 113.932 114.554 -0.011 0.000 3.051 156 T HA -0.050 4.316 4.350 0.028 0.000 0.269 156 T C 0.976 175.672 174.700 -0.007 0.000 1.127 156 T CA 0.542 62.635 62.100 -0.010 0.000 1.107 156 T CB -0.752 68.099 68.868 -0.027 0.000 0.898 156 T HN 0.198 nan 8.240 nan 0.000 0.517 157 V N 0.270 120.180 119.914 -0.007 0.000 2.353 157 V HA 0.537 4.674 4.120 0.028 0.000 0.264 157 V C 0.149 176.243 176.094 0.001 0.000 1.049 157 V CA -0.802 61.495 62.300 -0.005 0.000 0.896 157 V CB -0.791 31.027 31.823 -0.008 0.000 1.025 157 V HN 0.586 nan 8.190 nan 0.000 0.475 158 N N 1.941 120.642 118.700 0.002 0.000 3.021 158 N HA -0.188 4.568 4.740 0.028 0.000 0.217 158 N C 0.715 176.229 175.510 0.007 0.000 0.922 158 N CA 0.876 53.929 53.050 0.004 0.000 1.016 158 N CB -1.306 37.184 38.487 0.005 0.000 1.050 158 N HN 0.819 nan 8.380 nan 0.000 0.560 159 S N -0.962 114.742 115.700 0.008 0.000 4.736 159 S HA 0.218 4.704 4.470 0.028 0.000 0.170 159 S C 0.844 175.450 174.600 0.010 0.000 1.074 159 S CA 0.475 58.681 58.200 0.012 0.000 1.250 159 S CB -0.272 62.940 63.200 0.020 0.000 1.772 159 S HN 0.238 nan 8.310 nan 0.000 0.633 160 N N 1.952 120.658 118.700 0.010 0.000 2.084 160 N HA 0.132 4.888 4.740 0.028 0.000 0.190 160 N C 1.698 177.209 175.510 0.002 0.000 1.030 160 N CA 1.758 54.812 53.050 0.007 0.000 0.849 160 N CB -0.237 38.252 38.487 0.004 0.000 1.012 160 N HN 0.399 nan 8.380 nan 0.000 0.423 161 I N 0.544 121.113 120.570 -0.001 0.000 2.142 161 I HA -0.130 4.057 4.170 0.028 0.000 0.240 161 I C -1.228 174.888 176.117 -0.001 0.000 1.078 161 I CA 0.714 62.012 61.300 -0.003 0.000 1.343 161 I CB -0.893 37.104 38.000 -0.005 0.000 1.046 161 I HN -0.038 nan 8.210 nan 0.000 0.405 162 P HA -0.059 nan 4.420 nan 0.000 0.248 162 P C -0.438 176.862 177.300 0.001 0.000 1.553 162 P CA 1.208 64.308 63.100 0.001 0.000 0.901 162 P CB -0.348 31.354 31.700 0.002 0.000 1.816 163 T N -2.922 111.632 114.554 -0.000 0.000 4.048 163 T HA 0.144 4.511 4.350 0.028 0.000 0.321 163 T C 0.418 175.118 174.700 -0.002 0.000 0.890 163 T CA -0.238 61.862 62.100 -0.000 0.000 0.950 163 T CB -0.141 68.728 68.868 0.001 0.000 1.150 163 T HN 0.075 nan 8.240 nan 0.000 0.557 164 N N 0.456 119.155 118.700 -0.002 0.000 3.327 164 N HA 0.400 5.156 4.740 0.028 0.000 0.196 164 N C 1.407 176.915 175.510 -0.003 0.000 1.296 164 N CA -0.532 52.516 53.050 -0.003 0.000 1.122 164 N CB -0.135 38.350 38.487 -0.004 0.000 1.279 164 N HN -0.101 nan 8.380 nan 0.000 0.559 165 L N 2.380 123.601 121.223 -0.003 0.000 2.085 165 L HA -0.239 4.118 4.340 0.028 0.000 0.218 165 L C 2.270 179.138 176.870 -0.003 0.000 1.080 165 L CA 1.790 56.628 54.840 -0.004 0.000 0.776 165 L CB -1.100 40.956 42.059 -0.003 0.000 0.891 165 L HN 0.473 nan 8.230 nan 0.000 0.437 166 R N 0.766 121.264 120.500 -0.003 0.000 2.096 166 R HA -0.094 4.263 4.340 0.028 0.000 0.235 166 R C 1.322 177.620 176.300 -0.004 0.000 1.127 166 R CA 1.622 57.720 56.100 -0.003 0.000 0.968 166 R CB -1.339 28.960 30.300 -0.002 0.000 0.861 166 R HN 0.456 nan 8.270 nan 0.000 0.440 167 V N -1.811 118.101 119.914 -0.004 0.000 2.894 167 V HA 0.362 4.499 4.120 0.028 0.000 0.373 167 V C 0.618 176.709 176.094 -0.005 0.000 1.286 167 V CA -0.362 61.935 62.300 -0.005 0.000 1.331 167 V CB 0.109 31.930 31.823 -0.005 0.000 1.415 167 V HN 0.147 nan 8.190 nan 0.000 0.585 168 L N -0.029 121.191 121.223 -0.005 0.000 2.437 168 L HA 0.472 4.828 4.340 0.028 0.000 0.188 168 L C 2.167 179.034 176.870 -0.005 0.000 1.123 168 L CA 1.006 55.843 54.840 -0.005 0.000 0.981 168 L CB 0.033 42.089 42.059 -0.004 0.000 1.935 168 L HN 0.238 nan 8.230 nan 0.000 0.494 169 R N -0.527 119.971 120.500 -0.004 0.000 2.152 169 R HA -0.123 4.234 4.340 0.028 0.000 0.232 169 R C 2.106 178.403 176.300 -0.005 0.000 1.117 169 R CA 1.503 57.601 56.100 -0.004 0.000 0.981 169 R CB -0.108 30.189 30.300 -0.004 0.000 0.870 169 R HN 0.509 nan 8.270 nan 0.000 0.451 170 S N 1.026 116.723 115.700 -0.005 0.000 2.361 170 S HA -0.165 4.322 4.470 0.028 0.000 0.214 170 S C 1.997 176.593 174.600 -0.007 0.000 1.034 170 S CA 1.596 59.792 58.200 -0.006 0.000 1.025 170 S CB -0.335 62.861 63.200 -0.006 0.000 0.996 170 S HN 0.494 nan 8.310 nan 0.000 0.422 171 I N 0.066 120.632 120.570 -0.008 0.000 2.493 171 I HA 0.018 4.205 4.170 0.028 0.000 0.254 171 I C 2.092 178.204 176.117 -0.009 0.000 1.160 171 I CA 1.015 62.309 61.300 -0.009 0.000 1.445 171 I CB -0.359 37.635 38.000 -0.011 0.000 1.086 171 I HN 0.319 nan 8.210 nan 0.000 0.433 172 L N 1.131 122.350 121.223 -0.007 0.000 2.456 172 L HA -0.082 4.275 4.340 0.028 0.000 0.224 172 L C 1.937 178.803 176.870 -0.006 0.000 1.148 172 L CA 1.822 56.658 54.840 -0.007 0.000 0.825 172 L CB -0.780 41.276 42.059 -0.005 0.000 0.937 172 L HN 0.384 nan 8.230 nan 0.000 0.450 173 E N -0.303 119.893 120.200 -0.006 0.000 2.175 173 E HA 0.033 4.399 4.350 0.028 0.000 0.195 173 E C 1.718 178.314 176.600 -0.007 0.000 0.934 173 E CA 0.605 57.001 56.400 -0.006 0.000 0.870 173 E CB 0.052 29.748 29.700 -0.005 0.000 0.838 173 E HN 0.462 nan 8.360 nan 0.000 0.474 174 N N 0.353 119.048 118.700 -0.008 0.000 2.635 174 N HA -0.074 4.683 4.740 0.028 0.000 0.191 174 N C 1.339 176.843 175.510 -0.010 0.000 1.155 174 N CA 0.221 53.265 53.050 -0.009 0.000 0.927 174 N CB 0.289 38.770 38.487 -0.010 0.000 0.976 174 N HN 0.153 nan 8.380 nan 0.000 0.448 175 L N -0.417 120.800 121.223 -0.010 0.000 2.642 175 L HA 0.206 4.563 4.340 0.028 0.000 0.233 175 L C 2.178 179.044 176.870 -0.008 0.000 1.077 175 L CA 0.132 54.965 54.840 -0.011 0.000 0.879 175 L CB 0.172 42.224 42.059 -0.012 0.000 1.151 175 L HN -0.125 nan 8.230 nan 0.000 0.495 176 R N 0.466 120.962 120.500 -0.007 0.000 2.073 176 R HA -0.025 4.332 4.340 0.028 0.000 0.234 176 R C 1.626 177.923 176.300 -0.005 0.000 1.134 176 R CA 1.850 57.947 56.100 -0.005 0.000 0.952 176 R CB -0.540 29.757 30.300 -0.005 0.000 0.850 176 R HN 0.211 nan 8.270 nan 0.000 0.433 177 S N 0.645 116.342 115.700 -0.006 0.000 2.942 177 S HA 0.097 4.583 4.470 0.028 0.000 0.244 177 S C 0.523 175.119 174.600 -0.007 0.000 1.011 177 S CA 0.170 58.366 58.200 -0.006 0.000 1.102 177 S CB -0.019 63.178 63.200 -0.006 0.000 0.812 177 S HN 0.217 nan 8.310 nan 0.000 0.486 178 K N 0.411 120.807 120.400 -0.007 0.000 2.485 178 K HA 0.324 4.661 4.320 0.028 0.000 0.200 178 K C 1.270 177.866 176.600 -0.006 0.000 1.352 178 K CA 0.295 56.577 56.287 -0.008 0.000 0.953 178 K CB -0.287 32.207 32.500 -0.010 0.000 1.387 178 K HN 0.327 nan 8.250 nan 0.000 0.512 179 I N 2.917 123.484 120.570 -0.005 0.000 3.164 179 I HA -0.215 3.972 4.170 0.028 0.000 0.278 179 I C 1.836 177.952 176.117 -0.002 0.000 1.320 179 I CA 0.831 62.130 61.300 -0.003 0.000 1.422 179 I CB -0.197 37.801 38.000 -0.003 0.000 1.066 179 I HN 0.090 nan 8.210 nan 0.000 0.503 180 Q N 0.993 120.792 119.800 -0.002 0.000 2.385 180 Q HA 0.008 4.364 4.340 0.028 0.000 0.195 180 Q C 2.026 178.025 176.000 -0.001 0.000 0.977 180 Q CA 0.535 56.337 55.803 -0.001 0.000 0.856 180 Q CB -0.721 28.016 28.738 -0.002 0.000 0.986 180 Q HN 0.353 nan 8.270 nan 0.000 0.558 181 K N 1.335 121.733 120.400 -0.003 0.000 2.000 181 K HA -0.119 4.218 4.320 0.028 0.000 0.218 181 K C 1.676 178.274 176.600 -0.002 0.000 1.053 181 K CA 1.323 57.608 56.287 -0.004 0.000 0.946 181 K CB -0.336 32.159 32.500 -0.008 0.000 0.723 181 K HN 0.105 nan 8.250 nan 0.000 0.446 182 L N 0.925 122.146 121.223 -0.004 0.000 2.949 182 L HA -0.009 4.347 4.340 0.028 0.000 0.263 182 L C 1.812 178.683 176.870 0.001 0.000 1.190 182 L CA 0.324 55.163 54.840 -0.002 0.000 1.022 182 L CB -0.421 41.637 42.059 -0.003 0.000 1.313 182 L HN 0.481 nan 8.230 nan 0.000 0.413 183 E N -0.641 119.561 120.200 0.002 0.000 2.475 183 E HA -0.078 4.288 4.350 0.028 0.000 0.205 183 E C 1.916 178.520 176.600 0.006 0.000 0.822 183 E CA 0.856 57.258 56.400 0.004 0.000 1.240 183 E CB 0.170 29.871 29.700 0.002 0.000 1.222 183 E HN 0.363 nan 8.360 nan 0.000 0.581 184 S N 0.815 116.519 115.700 0.007 0.000 2.371 184 S HA -0.059 4.428 4.470 0.028 0.000 0.219 184 S C 1.478 176.088 174.600 0.016 0.000 1.040 184 S CA 0.991 59.197 58.200 0.011 0.000 0.958 184 S CB -0.473 62.734 63.200 0.011 0.000 0.860 184 S HN 0.111 nan 8.310 nan 0.000 0.487 185 D N 1.654 122.062 120.400 0.014 0.000 2.244 185 D HA -0.102 4.554 4.640 0.028 0.000 0.197 185 D C 1.550 177.863 176.300 0.021 0.000 1.006 185 D CA 0.994 55.004 54.000 0.017 0.000 0.888 185 D CB -0.758 40.045 40.800 0.005 0.000 0.912 185 D HN 0.339 nan 8.370 nan 0.000 0.452 186 V N -0.505 119.418 119.914 0.016 0.000 3.593 186 V HA 0.012 4.148 4.120 0.028 0.000 0.275 186 V C 1.415 177.522 176.094 0.020 0.000 1.237 186 V CA 1.360 63.670 62.300 0.017 0.000 1.194 186 V CB -0.250 31.580 31.823 0.012 0.000 0.949 186 V HN 0.169 nan 8.190 nan 0.000 0.467 187 S N -1.241 114.474 115.700 0.026 0.000 2.456 187 S HA 0.286 4.773 4.470 0.028 0.000 0.282 187 S C 1.615 176.241 174.600 0.044 0.000 1.057 187 S CA 0.600 58.815 58.200 0.025 0.000 1.321 187 S CB 0.205 63.413 63.200 0.013 0.000 1.117 187 S HN 0.605 nan 8.310 nan 0.000 0.584 188 A N 0.609 123.463 122.820 0.058 0.000 2.252 188 A HA 0.355 4.691 4.320 0.028 0.000 0.207 188 A C 1.526 179.197 177.584 0.144 0.000 1.194 188 A CA 0.626 52.723 52.037 0.100 0.000 0.809 188 A CB -0.077 18.965 19.000 0.070 0.000 0.814 188 A HN 0.390 nan 8.150 nan 0.000 0.482 189 Q N -2.249 117.618 119.800 0.110 0.000 1.907 189 Q HA 0.158 4.515 4.340 0.028 0.000 0.195 189 Q C 1.186 177.240 176.000 0.090 0.000 0.742 189 Q CA -0.003 55.868 55.803 0.112 0.000 0.877 189 Q CB 0.259 29.031 28.738 0.057 0.000 1.216 189 Q HN 0.561 nan 8.270 nan 0.000 0.417 190 M N 0.587 120.225 119.600 0.064 0.000 2.394 190 M HA 0.010 4.507 4.480 0.028 0.000 0.266 190 M C 1.581 177.899 176.300 0.030 0.000 1.098 190 M CA 1.462 56.785 55.300 0.040 0.000 1.149 190 M CB 0.191 32.805 32.600 0.024 0.000 1.369 190 M HN 0.097 nan 8.290 nan 0.000 0.450 191 E N 0.361 120.576 120.200 0.024 0.000 2.006 191 E HA -0.192 4.175 4.350 0.028 0.000 0.192 191 E C 0.721 177.285 176.600 -0.060 0.000 0.993 191 E CA 1.729 58.099 56.400 -0.049 0.000 0.808 191 E CB -0.780 28.857 29.700 -0.104 0.000 0.764 191 E HN 0.492 nan 8.360 nan 0.000 0.449 192 Y N -0.333 119.968 120.300 0.001 0.000 2.570 192 Y HA 0.005 4.573 4.550 0.029 0.000 0.358 192 Y C 1.028 176.930 175.900 0.004 0.000 1.185 192 Y CA 0.154 58.255 58.100 0.002 0.000 1.299 192 Y CB -0.289 38.172 38.460 0.001 0.000 1.219 192 Y HN 0.227 nan 8.280 nan 0.000 0.482 193 C N -2.228 117.131 119.300 0.099 0.000 3.449 193 C HA 0.122 4.599 4.460 0.028 0.000 0.404 193 C C 2.655 177.666 174.990 0.035 0.000 1.383 193 C CA -0.369 58.690 59.018 0.067 0.000 1.936 193 C CB -0.085 27.685 27.740 0.051 0.000 2.738 193 C HN 0.516 nan 8.230 nan 0.000 0.663 194 R N 2.692 123.196 120.500 0.008 0.000 2.153 194 R HA -0.147 4.210 4.340 0.028 0.000 0.252 194 R C 0.810 177.112 176.300 0.003 0.000 1.158 194 R CA 2.254 58.348 56.100 -0.010 0.000 0.975 194 R CB -0.855 29.419 30.300 -0.044 0.000 0.871 194 R HN 0.614 nan 8.270 nan 0.000 0.450 195 T N -0.340 114.225 114.554 0.018 0.000 2.756 195 T HA 0.504 4.871 4.350 0.028 0.000 0.290 195 T C -2.041 172.685 174.700 0.043 0.000 0.985 195 T CA -1.887 60.230 62.100 0.029 0.000 0.955 195 T CB 1.691 70.580 68.868 0.034 0.000 0.930 195 T HN 0.092 nan 8.240 nan 0.000 0.451 196 P HA 0.237 nan 4.420 nan 0.000 0.285 196 P C -0.123 177.199 177.300 0.036 0.000 1.282 196 P CA -0.459 62.661 63.100 0.033 0.000 0.778 196 P CB 0.228 31.942 31.700 0.024 0.000 1.222 197 C N -2.048 117.271 119.300 0.032 0.000 2.411 197 C HA 0.812 5.289 4.460 0.028 0.000 0.330 197 C C 0.645 175.650 174.990 0.025 0.000 1.224 197 C CA -0.378 58.659 59.018 0.031 0.000 1.770 197 C CB 0.509 28.267 27.740 0.031 0.000 2.297 197 C HN 0.749 nan 8.230 nan 0.000 0.507 198 T N 0.205 114.773 114.554 0.023 0.000 2.919 198 T HA 0.911 5.278 4.350 0.028 0.000 0.282 198 T C 0.012 174.724 174.700 0.019 0.000 1.020 198 T CA 0.077 62.189 62.100 0.019 0.000 0.994 198 T CB 1.216 70.094 68.868 0.017 0.000 1.180 198 T HN 2.127 nan 8.240 nan 0.000 0.566 199 V N -3.525 116.399 119.914 0.017 0.000 3.130 199 V HA 0.872 5.009 4.120 0.028 0.000 0.308 199 V C -1.177 174.927 176.094 0.017 0.000 1.572 199 V CA -1.107 61.205 62.300 0.020 0.000 1.012 199 V CB 1.267 33.103 31.823 0.021 0.000 1.052 199 V HN 1.088 nan 8.190 nan 0.000 0.478 200 S N -0.451 115.261 115.700 0.021 0.000 2.441 200 S HA 0.273 4.760 4.470 0.028 0.000 0.187 200 S C -0.805 173.812 174.600 0.028 0.000 0.917 200 S CA -0.347 57.864 58.200 0.018 0.000 1.078 200 S CB 0.694 63.903 63.200 0.014 0.000 1.379 200 S HN 0.939 nan 8.310 nan 0.000 0.399 201 c N 3.680 122.293 118.600 0.022 0.000 2.210 201 c HA 0.248 4.834 4.570 0.028 0.000 0.377 201 c C 0.895 174.994 174.090 0.015 0.000 1.037 201 c CA -1.162 55.183 56.329 0.027 0.000 1.405 201 c CB -1.808 40.708 42.510 0.010 0.000 1.802 201 c HN 0.648 nan 8.230 nan 0.000 0.495 202 N N 3.479 122.199 118.700 0.034 0.000 2.394 202 N HA 0.038 4.794 4.740 0.028 0.000 0.288 202 N C 0.337 175.842 175.510 -0.009 0.000 1.272 202 N CA 0.353 53.413 53.050 0.016 0.000 1.004 202 N CB 0.278 38.782 38.487 0.028 0.000 1.393 202 N HN 0.651 nan 8.380 nan 0.000 0.488 203 I N 2.969 123.514 120.570 -0.041 0.000 3.076 203 I HA -0.105 4.082 4.170 0.028 0.000 0.287 203 I C -1.450 174.596 176.117 -0.118 0.000 1.204 203 I CA -0.865 60.382 61.300 -0.089 0.000 1.370 203 I CB -0.794 37.162 38.000 -0.073 0.000 1.444 203 I HN 0.098 nan 8.210 nan 0.000 0.549 204 P HA -0.043 nan 4.420 nan 0.000 0.270 204 P C 1.167 178.364 177.300 -0.172 0.000 1.221 204 P CA -0.247 62.732 63.100 -0.202 0.000 0.788 204 P CB 0.638 32.099 31.700 -0.397 0.000 0.904 205 V N 0.948 120.792 119.914 -0.117 0.000 2.255 205 V HA -0.147 3.990 4.120 0.028 0.000 0.247 205 V C 1.380 177.422 176.094 -0.087 0.000 1.051 205 V CA 1.434 63.685 62.300 -0.082 0.000 1.018 205 V CB -0.537 31.255 31.823 -0.051 0.000 0.641 205 V HN 0.410 nan 8.190 nan 0.000 0.445 206 V N 1.241 121.097 119.914 -0.096 0.000 2.446 206 V HA 0.369 4.506 4.120 0.028 0.000 0.276 206 V C 0.340 176.409 176.094 -0.042 0.000 1.030 206 V CA 0.748 63.020 62.300 -0.048 0.000 1.033 206 V CB 0.985 32.819 31.823 0.017 0.000 0.993 206 V HN 0.532 nan 8.190 nan 0.000 0.477 207 S N 4.719 120.410 115.700 -0.015 0.000 2.801 207 S HA 1.024 5.511 4.470 0.028 0.000 0.312 207 S C -0.080 174.528 174.600 0.014 0.000 1.112 207 S CA 0.119 58.318 58.200 -0.002 0.000 0.943 207 S CB 1.866 65.040 63.200 -0.044 0.000 1.269 207 S HN 1.480 nan 8.310 nan 0.000 0.558 208 G N 0.194 108.988 108.800 -0.011 0.000 2.427 208 G HA2 0.309 4.286 3.960 0.028 0.000 0.306 208 G HA3 0.309 4.286 3.960 0.028 0.000 0.306 208 G C -0.537 174.332 174.900 -0.052 0.000 1.280 208 G CA -0.346 44.739 45.100 -0.024 0.000 0.837 208 G HN 0.642 nan 8.290 nan 0.000 0.482 209 K N -0.221 120.148 120.400 -0.051 0.000 2.314 209 K HA 0.219 4.556 4.320 0.028 0.000 0.198 209 K C 0.027 176.586 176.600 -0.068 0.000 1.045 209 K CA 1.641 57.892 56.287 -0.061 0.000 0.988 209 K CB 0.130 32.604 32.500 -0.043 0.000 0.783 209 K HN 0.592 nan 8.250 nan 0.000 0.484 210 E N -3.408 116.759 120.200 -0.055 0.000 2.381 210 E HA 0.049 4.416 4.350 0.028 0.000 0.281 210 E C 0.143 176.709 176.600 -0.057 0.000 1.151 210 E CA -0.616 55.758 56.400 -0.044 0.000 0.904 210 E CB -0.406 29.283 29.700 -0.018 0.000 1.234 210 E HN -0.103 nan 8.360 nan 0.000 0.427 211 c N 0.251 118.813 118.600 -0.065 0.000 2.388 211 c HA -0.170 4.417 4.570 0.028 0.000 0.295 211 c C 2.101 176.097 174.090 -0.156 0.000 1.287 211 c CA 1.709 57.955 56.329 -0.138 0.000 1.836 211 c CB -1.160 41.275 42.510 -0.124 0.000 1.985 211 c HN 0.833 nan 8.230 nan 0.000 0.528 212 E N 1.197 121.322 120.200 -0.125 0.000 2.033 212 E HA -0.144 4.223 4.350 0.028 0.000 0.189 212 E C 2.100 178.631 176.600 -0.114 0.000 0.979 212 E CA 1.433 57.746 56.400 -0.145 0.000 0.802 212 E CB -0.443 29.180 29.700 -0.128 0.000 0.763 212 E HN 0.655 nan 8.360 nan 0.000 0.449 213 E N -0.139 120.011 120.200 -0.082 0.000 2.153 213 E HA -0.171 4.196 4.350 0.028 0.000 0.194 213 E C 2.011 178.577 176.600 -0.057 0.000 0.988 213 E CA 1.189 57.550 56.400 -0.064 0.000 0.811 213 E CB -0.140 29.532 29.700 -0.047 0.000 0.746 213 E HN 0.380 nan 8.360 nan 0.000 0.466 214 I N 0.412 120.945 120.570 -0.063 0.000 2.286 214 I HA -0.205 3.982 4.170 0.028 0.000 0.245 214 I C 2.403 178.482 176.117 -0.063 0.000 1.104 214 I CA 0.462 61.740 61.300 -0.038 0.000 1.397 214 I CB -0.080 37.906 38.000 -0.022 0.000 1.072 214 I HN 0.214 nan 8.210 nan 0.000 0.417 215 I N 0.668 121.167 120.570 -0.119 0.000 2.916 215 I HA -0.189 3.998 4.170 0.028 0.000 0.267 215 I C 2.168 178.239 176.117 -0.077 0.000 1.263 215 I CA 1.450 62.682 61.300 -0.113 0.000 1.471 215 I CB -0.362 37.553 38.000 -0.143 0.000 1.089 215 I HN 0.039 nan 8.210 nan 0.000 0.468 216 R N -0.040 120.417 120.500 -0.071 0.000 2.317 216 R HA 0.158 4.514 4.340 0.028 0.000 0.208 216 R C 0.665 176.942 176.300 -0.038 0.000 0.914 216 R CA 0.179 56.244 56.100 -0.058 0.000 1.060 216 R CB 0.203 30.464 30.300 -0.065 0.000 1.015 216 R HN 0.256 nan 8.270 nan 0.000 0.498 217 K N -0.541 119.844 120.400 -0.025 0.000 2.758 217 K HA 0.190 4.527 4.320 0.028 0.000 0.208 217 K C 0.264 176.868 176.600 0.005 0.000 1.091 217 K CA 0.257 56.538 56.287 -0.009 0.000 1.059 217 K CB 1.641 34.140 32.500 -0.001 0.000 0.801 217 K HN 0.218 nan 8.250 nan 0.000 0.470 218 G N 0.754 109.553 108.800 -0.001 0.000 2.176 218 G HA2 -0.256 3.721 3.960 0.028 0.000 0.253 218 G HA3 -0.256 3.721 3.960 0.028 0.000 0.253 218 G C 0.430 175.349 174.900 0.031 0.000 0.979 218 G CA -0.163 44.944 45.100 0.010 0.000 0.641 218 G HN 0.459 nan 8.290 nan 0.000 0.530 219 G N 0.731 109.556 108.800 0.041 0.000 2.588 219 G HA2 0.504 4.481 3.960 0.028 0.000 0.297 219 G HA3 0.504 4.481 3.960 0.028 0.000 0.297 219 G C 0.764 175.654 174.900 -0.017 0.000 0.874 219 G CA 0.789 45.938 45.100 0.082 0.000 1.607 219 G HN 0.858 nan 8.290 nan 0.000 0.486 220 E N 0.980 121.190 120.200 0.017 0.000 2.330 220 E HA 0.032 4.399 4.350 0.028 0.000 0.200 220 E C 0.495 177.088 176.600 -0.011 0.000 0.922 220 E CA 0.025 56.419 56.400 -0.011 0.000 0.935 220 E CB 0.327 30.031 29.700 0.005 0.000 0.917 220 E HN 0.238 nan 8.360 nan 0.000 0.491 221 T N 1.571 116.137 114.554 0.021 0.000 2.794 221 T HA 0.162 4.529 4.350 0.028 0.000 0.296 221 T C -0.286 174.384 174.700 -0.050 0.000 0.949 221 T CA -0.228 61.876 62.100 0.006 0.000 1.101 221 T CB 1.424 70.306 68.868 0.023 0.000 0.905 221 T HN 0.067 nan 8.240 nan 0.000 0.516 222 S N 3.512 119.165 115.700 -0.077 0.000 2.510 222 S HA 0.354 4.841 4.470 0.028 0.000 0.279 222 S C -0.012 174.401 174.600 -0.311 0.000 1.284 222 S CA -0.314 57.777 58.200 -0.182 0.000 1.059 222 S CB -0.199 62.989 63.200 -0.019 0.000 0.901 222 S HN 0.882 nan 8.310 nan 0.000 0.491 223 E N 3.707 123.538 120.200 -0.614 0.000 2.050 223 E HA 0.130 4.497 4.350 0.028 0.000 0.243 223 E C -1.111 175.207 176.600 -0.470 0.000 1.580 223 E CA -1.040 54.946 56.400 -0.689 0.000 0.976 223 E CB 0.127 29.597 29.700 -0.383 0.000 1.509 223 E HN 0.441 nan 8.360 nan 0.000 0.520 224 M N 2.028 121.505 119.600 -0.203 0.000 2.427 224 M HA 0.222 4.719 4.480 0.028 0.000 0.345 224 M C -1.650 174.639 176.300 -0.018 0.000 1.653 224 M CA 0.634 55.912 55.300 -0.037 0.000 1.138 224 M CB -1.083 31.504 32.600 -0.023 0.000 1.995 224 M HN 0.538 nan 8.290 nan 0.000 0.459 225 Y N 3.641 123.848 120.300 -0.155 0.000 2.730 225 Y HA 0.376 4.942 4.550 0.028 0.000 0.325 225 Y C 0.397 176.247 175.900 -0.084 0.000 1.132 225 Y CA -0.834 57.193 58.100 -0.122 0.000 1.206 225 Y CB 0.818 39.199 38.460 -0.131 0.000 1.390 225 Y HN 0.556 nan 8.280 nan 0.000 0.555 226 L N 2.140 123.382 121.223 0.031 0.000 3.016 226 L HA 0.414 4.771 4.340 0.028 0.000 0.267 226 L C 0.051 176.844 176.870 -0.130 0.000 1.182 226 L CA -0.187 54.623 54.840 -0.050 0.000 0.997 226 L CB -0.824 41.187 42.059 -0.080 0.000 1.354 226 L HN 0.552 nan 8.230 nan 0.000 0.569 227 I N -0.039 120.480 120.570 -0.085 0.000 3.279 227 I HA -0.284 3.903 4.170 0.028 0.000 0.327 227 I C -0.051 175.857 176.117 -0.349 0.000 1.037 227 I CA 1.133 62.333 61.300 -0.166 0.000 1.970 227 I CB 0.094 38.020 38.000 -0.124 0.000 1.069 227 I HN 0.658 nan 8.210 nan 0.000 0.417 228 Q N 8.463 128.118 119.800 -0.241 0.000 3.064 228 Q HA 0.500 4.856 4.340 0.028 0.000 0.258 228 Q C -2.531 173.377 176.000 -0.154 0.000 0.972 228 Q CA -1.961 53.694 55.803 -0.245 0.000 0.761 228 Q CB 1.258 29.901 28.738 -0.158 0.000 1.281 228 Q HN 0.628 nan 8.270 nan 0.000 0.455 229 P HA -0.083 nan 4.420 nan 0.000 0.270 229 P C -0.175 177.102 177.300 -0.038 0.000 1.227 229 P CA 0.071 63.139 63.100 -0.054 0.000 0.788 229 P CB 0.505 32.206 31.700 0.001 0.000 0.926 230 D N 0.919 121.307 120.400 -0.020 0.000 7.919 230 D HA -0.157 4.500 4.640 0.028 0.000 0.109 230 D C 0.165 176.454 176.300 -0.019 0.000 1.117 230 D CA 0.682 54.673 54.000 -0.015 0.000 0.840 230 D CB -0.284 40.513 40.800 -0.005 0.000 1.658 230 D HN 0.159 nan 8.370 nan 0.000 0.949 231 S N 2.363 118.048 115.700 -0.024 0.000 3.077 231 S HA -0.033 4.454 4.470 0.028 0.000 0.244 231 S C 1.003 175.594 174.600 -0.016 0.000 1.013 231 S CA 0.216 58.401 58.200 -0.025 0.000 1.121 231 S CB -0.014 63.171 63.200 -0.026 0.000 0.847 231 S HN 0.374 nan 8.310 nan 0.000 0.514 232 S N 0.725 116.419 115.700 -0.009 0.000 2.664 232 S HA 0.356 4.843 4.470 0.028 0.000 0.245 232 S C -0.218 174.383 174.600 0.003 0.000 1.019 232 S CA -0.303 57.895 58.200 -0.005 0.000 0.996 232 S CB 0.790 63.987 63.200 -0.005 0.000 0.878 232 S HN 0.328 nan 8.310 nan 0.000 0.493 233 V N 1.576 121.494 119.914 0.007 0.000 2.924 233 V HA 0.405 4.542 4.120 0.028 0.000 0.300 233 V C -1.062 175.048 176.094 0.028 0.000 1.227 233 V CA -1.114 61.201 62.300 0.025 0.000 0.954 233 V CB 1.963 33.815 31.823 0.048 0.000 1.055 233 V HN 0.276 nan 8.190 nan 0.000 0.429 234 K N 7.006 127.429 120.400 0.039 0.000 2.511 234 K HA 0.196 4.533 4.320 0.028 0.000 0.280 234 K C -2.192 174.443 176.600 0.058 0.000 1.008 234 K CA -0.354 55.956 56.287 0.039 0.000 1.050 234 K CB 0.551 33.077 32.500 0.044 0.000 0.889 234 K HN 0.537 nan 8.250 nan 0.000 0.484 235 P HA -0.026 nan 4.420 nan 0.000 0.273 235 P C -1.525 175.787 177.300 0.019 0.000 1.252 235 P CA 0.296 63.332 63.100 -0.107 0.000 0.809 235 P CB 0.141 31.783 31.700 -0.096 0.000 1.017 236 Y N -4.525 115.762 120.300 -0.021 0.000 2.527 236 Y HA 0.428 4.995 4.550 0.028 0.000 0.328 236 Y C -0.622 175.260 175.900 -0.029 0.000 1.216 236 Y CA -1.422 56.661 58.100 -0.029 0.000 1.152 236 Y CB 0.264 38.705 38.460 -0.031 0.000 1.342 236 Y HN 0.165 nan 8.280 nan 0.000 0.465 237 R N 1.528 122.155 120.500 0.211 0.000 2.801 237 R HA 0.700 5.056 4.340 0.028 0.000 0.273 237 R C -0.620 175.800 176.300 0.201 0.000 1.080 237 R CA -0.162 56.011 56.100 0.122 0.000 1.197 237 R CB 1.256 31.571 30.300 0.025 0.000 1.109 237 R HN 0.838 nan 8.270 nan 0.000 0.535 238 V N 0.437 120.422 119.914 0.118 0.000 3.314 238 V HA 0.300 4.436 4.120 0.028 0.000 0.285 238 V C -2.214 173.973 176.094 0.154 0.000 1.630 238 V CA -0.826 61.557 62.300 0.139 0.000 1.054 238 V CB 1.988 33.972 31.823 0.268 0.000 1.191 238 V HN 0.719 nan 8.190 nan 0.000 0.472 239 Y N 2.268 122.626 120.300 0.097 0.000 2.364 239 Y HA 0.765 5.333 4.550 0.030 0.000 0.340 239 Y C -0.000 175.952 175.900 0.088 0.000 0.975 239 Y CA -0.317 57.843 58.100 0.100 0.000 1.089 239 Y CB 1.542 40.075 38.460 0.123 0.000 1.192 239 Y HN 0.954 nan 8.280 nan 0.000 0.454 240 c N 4.169 122.613 118.600 -0.260 0.000 2.365 240 c HA 0.385 4.971 4.570 0.028 0.000 0.349 240 c C -0.533 173.519 174.090 -0.064 0.000 1.191 240 c CA -0.622 55.603 56.329 -0.173 0.000 2.114 240 c CB 1.076 43.278 42.510 -0.513 0.000 2.367 240 c HN 0.767 nan 8.230 nan 0.000 0.530 241 D N 2.330 122.803 120.400 0.121 0.000 2.414 241 D HA 0.469 5.126 4.640 0.028 0.000 0.232 241 D C -0.357 176.017 176.300 0.124 0.000 1.070 241 D CA -0.264 53.862 54.000 0.209 0.000 0.839 241 D CB 0.761 41.755 40.800 0.323 0.000 1.079 241 D HN 0.342 nan 8.370 nan 0.000 0.521 242 M N 3.358 122.978 119.600 0.034 0.000 3.075 242 M HA 0.292 4.789 4.480 0.028 0.000 0.340 242 M C -0.471 175.846 176.300 0.028 0.000 1.329 242 M CA -0.304 54.989 55.300 -0.013 0.000 0.778 242 M CB -0.282 32.244 32.600 -0.123 0.000 1.389 242 M HN 0.195 nan 8.290 nan 0.000 0.499 243 N N -0.816 117.936 118.700 0.086 0.000 2.340 243 N HA 0.035 4.792 4.740 0.028 0.000 0.287 243 N C -0.059 175.511 175.510 0.099 0.000 0.834 243 N CA 0.256 53.349 53.050 0.072 0.000 0.906 243 N CB 0.465 38.987 38.487 0.059 0.000 1.857 243 N HN 0.054 nan 8.380 nan 0.000 1.030 244 T N 2.082 116.709 114.554 0.122 0.000 2.743 244 T HA 0.149 4.516 4.350 0.028 0.000 0.290 244 T C -0.509 174.328 174.700 0.228 0.000 0.908 244 T CA 0.373 62.535 62.100 0.104 0.000 1.092 244 T CB -0.207 68.673 68.868 0.019 0.000 0.882 244 T HN 0.289 nan 8.240 nan 0.000 0.531 245 E N 4.120 124.445 120.200 0.209 0.000 3.117 245 E HA -0.241 4.126 4.350 0.028 0.000 0.156 245 E C 0.301 177.142 176.600 0.402 0.000 1.699 245 E CA 0.297 56.892 56.400 0.326 0.000 0.728 245 E CB -1.331 28.601 29.700 0.385 0.000 1.091 245 E HN 0.868 nan 8.360 nan 0.000 0.369 246 N N -0.377 118.425 118.700 0.171 0.000 2.857 246 N HA -0.281 4.476 4.740 0.028 0.000 0.242 246 N C 0.533 176.030 175.510 -0.022 0.000 0.983 246 N CA 2.298 55.375 53.050 0.044 0.000 0.934 246 N CB -1.430 37.049 38.487 -0.013 0.000 1.115 246 N HN 1.277 nan 8.380 nan 0.000 0.593 247 G N -1.347 107.503 108.800 0.084 0.000 2.939 247 G HA2 0.293 4.269 3.960 0.028 0.000 0.278 247 G HA3 0.293 4.269 3.960 0.028 0.000 0.278 247 G C 0.857 175.629 174.900 -0.214 0.000 1.487 247 G CA 0.686 45.805 45.100 0.032 0.000 0.935 247 G HN 1.608 nan 8.290 nan 0.000 0.553 248 G N -2.259 106.441 108.800 -0.167 0.000 2.142 248 G HA2 -0.123 3.853 3.960 0.028 0.000 0.225 248 G HA3 -0.123 3.853 3.960 0.028 0.000 0.225 248 G C 0.188 174.933 174.900 -0.258 0.000 1.015 248 G CA 0.771 45.719 45.100 -0.253 0.000 0.716 248 G HN 1.463 nan 8.290 nan 0.000 0.508 249 W N 0.725 122.013 121.300 -0.020 0.000 2.331 249 W HA 0.573 5.251 4.660 0.031 0.000 0.306 249 W C 0.615 177.151 176.519 0.029 0.000 1.162 249 W CA -0.565 56.792 57.345 0.020 0.000 1.232 249 W CB 1.196 30.671 29.460 0.025 0.000 1.235 249 W HN 0.039 nan 8.180 nan 0.000 0.479 250 T N 3.965 118.672 114.554 0.255 0.000 2.782 250 T HA 0.164 4.530 4.350 0.028 0.000 0.298 250 T C 0.446 175.286 174.700 0.233 0.000 0.944 250 T CA -0.488 61.733 62.100 0.201 0.000 1.001 250 T CB -0.046 68.916 68.868 0.157 0.000 0.932 250 T HN 0.101 nan 8.240 nan 0.000 0.524 251 V N 5.328 125.400 119.914 0.263 0.000 2.814 251 V HA -0.028 4.109 4.120 0.028 0.000 0.307 251 V C 1.124 177.282 176.094 0.105 0.000 1.089 251 V CA 0.557 62.975 62.300 0.198 0.000 1.212 251 V CB 0.256 32.250 31.823 0.286 0.000 0.912 251 V HN 0.768 nan 8.190 nan 0.000 0.497 252 I N 1.514 122.034 120.570 -0.083 0.000 4.433 252 I HA 0.257 4.444 4.170 0.028 0.000 0.322 252 I C 0.461 176.225 176.117 -0.588 0.000 1.284 252 I CA 0.758 61.895 61.300 -0.272 0.000 1.269 252 I CB 0.126 38.023 38.000 -0.171 0.000 1.219 252 I HN 0.700 nan 8.210 nan 0.000 0.436 253 Q N 1.746 121.304 119.800 -0.403 0.000 2.426 253 Q HA 0.370 4.726 4.340 0.028 0.000 0.278 253 Q C -2.134 173.756 176.000 -0.183 0.000 1.007 253 Q CA -0.263 55.407 55.803 -0.222 0.000 0.850 253 Q CB 3.190 32.171 28.738 0.405 0.000 1.427 253 Q HN 0.210 nan 8.270 nan 0.000 0.391 254 N N 1.194 119.826 118.700 -0.114 0.000 2.367 254 N HA 0.533 5.290 4.740 0.028 0.000 0.278 254 N C -1.875 173.638 175.510 0.005 0.000 1.117 254 N CA -0.373 52.636 53.050 -0.068 0.000 0.867 254 N CB 1.408 39.843 38.487 -0.086 0.000 1.649 254 N HN 0.481 nan 8.380 nan 0.000 0.479 255 R N 1.786 122.242 120.500 -0.074 0.000 2.628 255 R HA 0.452 4.808 4.340 0.028 0.000 0.288 255 R C -0.496 175.707 176.300 -0.161 0.000 0.980 255 R CA -0.413 55.613 56.100 -0.123 0.000 0.891 255 R CB 1.527 31.746 30.300 -0.136 0.000 1.188 255 R HN 0.869 nan 8.270 nan 0.000 0.450 256 Q N -0.185 119.465 119.800 -0.249 0.000 1.600 256 Q HA 0.105 4.462 4.340 0.028 0.000 0.152 256 Q C -0.820 175.003 176.000 -0.295 0.000 0.762 256 Q CA -0.255 55.408 55.803 -0.233 0.000 0.746 256 Q CB 0.544 29.190 28.738 -0.153 0.000 1.202 256 Q HN 0.656 nan 8.270 nan 0.000 0.357 257 D N -1.086 118.911 120.400 -0.672 0.000 2.871 257 D HA 0.139 4.796 4.640 0.028 0.000 0.330 257 D C 0.343 176.107 176.300 -0.893 0.000 1.364 257 D CA 0.054 53.693 54.000 -0.603 0.000 0.759 257 D CB -0.037 40.714 40.800 -0.081 0.000 1.325 257 D HN -0.026 nan 8.370 nan 0.000 0.452 258 G N -0.153 108.504 108.800 -0.238 0.000 2.670 258 G HA2 0.166 4.143 3.960 0.028 0.000 0.215 258 G HA3 0.166 4.143 3.960 0.028 0.000 0.215 258 G C 0.998 175.905 174.900 0.010 0.000 1.359 258 G CA 2.933 48.010 45.100 -0.039 0.000 0.897 258 G HN 1.568 nan 8.290 nan 0.000 0.552 259 S N -1.755 113.974 115.700 0.048 0.000 2.067 259 S HA -0.313 4.174 4.470 0.028 0.000 0.211 259 S C 0.584 175.236 174.600 0.086 0.000 1.131 259 S CA 1.709 59.945 58.200 0.060 0.000 1.800 259 S CB -1.580 61.649 63.200 0.048 0.000 2.511 259 S HN 1.109 nan 8.310 nan 0.000 0.581 260 V N 4.889 124.890 119.914 0.144 0.000 2.350 260 V HA 0.471 4.608 4.120 0.028 0.000 0.285 260 V C -0.047 176.186 176.094 0.232 0.000 1.014 260 V CA -0.406 61.982 62.300 0.146 0.000 0.831 260 V CB 1.417 33.326 31.823 0.143 0.000 1.000 260 V HN 0.655 nan 8.190 nan 0.000 0.433 261 D N 3.693 124.151 120.400 0.096 0.000 2.350 261 D HA 0.096 4.753 4.640 0.028 0.000 0.249 261 D C 0.160 176.473 176.300 0.021 0.000 1.119 261 D CA -0.137 53.954 54.000 0.152 0.000 0.886 261 D CB 1.650 42.478 40.800 0.048 0.000 1.195 261 D HN 0.298 nan 8.370 nan 0.000 0.437 262 F N 0.945 120.866 119.950 -0.048 0.000 2.746 262 F HA 0.240 4.785 4.527 0.030 0.000 0.297 262 F C 2.211 177.991 175.800 -0.033 0.000 1.113 262 F CA -0.314 57.637 58.000 -0.081 0.000 1.367 262 F CB 0.023 39.137 39.000 0.191 0.000 1.111 262 F HN 0.554 nan 8.300 nan 0.000 0.590 263 G N 2.444 111.368 108.800 0.207 0.000 2.852 263 G HA2 0.246 4.223 3.960 0.028 0.000 0.280 263 G HA3 0.246 4.223 3.960 0.028 0.000 0.280 263 G C 0.503 175.584 174.900 0.302 0.000 0.731 263 G CA -0.239 45.037 45.100 0.293 0.000 2.037 263 G HN 0.118 nan 8.290 nan 0.000 0.560 264 R N 0.365 120.914 120.500 0.083 0.000 3.055 264 R HA 0.521 4.878 4.340 0.028 0.000 0.231 264 R C 0.146 176.170 176.300 -0.460 0.000 1.443 264 R CA -0.931 55.064 56.100 -0.176 0.000 1.063 264 R CB 1.472 31.505 30.300 -0.446 0.000 1.514 264 R HN 0.224 nan 8.270 nan 0.000 0.510 265 K N -0.198 119.986 120.400 -0.360 0.000 2.720 265 K HA 0.137 4.474 4.320 0.028 0.000 0.281 265 K C 1.117 177.831 176.600 0.189 0.000 1.019 265 K CA -0.621 55.490 56.287 -0.293 0.000 1.088 265 K CB 0.345 32.749 32.500 -0.160 0.000 1.449 265 K HN 0.447 nan 8.250 nan 0.000 0.542 266 W N 1.432 122.732 121.300 0.000 0.000 1.967 266 W HA -0.338 4.338 4.660 0.027 0.000 0.305 266 W C 1.574 178.178 176.519 0.143 0.000 1.093 266 W CA 1.605 59.014 57.345 0.107 0.000 1.030 266 W CB -0.388 29.121 29.460 0.081 0.000 1.123 266 W HN 0.598 nan 8.180 nan 0.000 0.491 267 D N -0.291 120.288 120.400 0.298 0.000 2.723 267 D HA -0.301 4.356 4.640 0.028 0.000 0.208 267 D C -0.491 175.883 176.300 0.125 0.000 1.050 267 D CA 3.000 57.049 54.000 0.082 0.000 0.893 267 D CB -2.325 38.509 40.800 0.057 0.000 1.062 267 D HN 0.090 nan 8.370 nan 0.000 0.478 268 P HA -0.212 nan 4.420 nan 0.000 0.219 268 P C 1.108 178.592 177.300 0.307 0.000 1.153 268 P CA 1.391 64.572 63.100 0.136 0.000 0.865 268 P CB -0.089 31.563 31.700 -0.081 0.000 0.788 269 Y N -0.378 120.125 120.300 0.339 0.000 2.243 269 Y HA -0.095 4.471 4.550 0.027 0.000 0.293 269 Y C 2.566 178.523 175.900 0.095 0.000 1.124 269 Y CA 1.341 59.639 58.100 0.330 0.000 1.159 269 Y CB -0.600 38.032 38.460 0.286 0.000 1.008 269 Y HN -0.128 nan 8.280 nan 0.000 0.527 270 K N -0.133 120.328 120.400 0.101 0.000 1.985 270 K HA -0.207 4.130 4.320 0.028 0.000 0.210 270 K C 1.959 178.524 176.600 -0.058 0.000 1.047 270 K CA 1.642 57.868 56.287 -0.101 0.000 0.932 270 K CB -0.124 32.245 32.500 -0.219 0.000 0.716 270 K HN 0.211 nan 8.250 nan 0.000 0.439 271 Q N 0.005 119.791 119.800 -0.024 0.000 1.942 271 Q HA 0.041 4.398 4.340 0.028 0.000 0.203 271 Q C 0.721 176.682 176.000 -0.065 0.000 0.987 271 Q CA 1.655 57.434 55.803 -0.041 0.000 0.844 271 Q CB -0.220 28.511 28.738 -0.012 0.000 0.911 271 Q HN 0.563 nan 8.270 nan 0.000 0.423 272 G N 0.373 109.172 108.800 -0.001 0.000 2.306 272 G HA2 0.277 4.254 3.960 0.028 0.000 0.340 272 G HA3 0.277 4.254 3.960 0.028 0.000 0.340 272 G C -1.298 173.605 174.900 0.005 0.000 1.630 272 G CA -0.484 44.568 45.100 -0.080 0.000 0.937 272 G HN 0.196 nan 8.290 nan 0.000 0.693 273 F N 0.110 120.041 119.950 -0.032 0.000 2.643 273 F HA 0.974 5.516 4.527 0.026 0.000 0.314 273 F C 0.647 176.419 175.800 -0.047 0.000 1.096 273 F CA -0.515 57.431 58.000 -0.090 0.000 0.953 273 F CB 1.577 40.454 39.000 -0.205 0.000 1.345 273 F HN 2.291 nan 8.300 nan 0.000 0.468 274 G N 1.438 110.350 108.800 0.185 0.000 2.483 274 G HA2 0.028 4.005 3.960 0.028 0.000 0.521 274 G HA3 0.028 4.005 3.960 0.028 0.000 0.521 274 G C -2.143 172.794 174.900 0.062 0.000 1.278 274 G CA -0.987 44.194 45.100 0.135 0.000 0.965 274 G HN 0.952 nan 8.290 nan 0.000 0.504 275 N N 0.206 118.947 118.700 0.068 0.000 2.479 275 N HA 0.402 5.159 4.740 0.028 0.000 0.261 275 N C 0.394 175.827 175.510 -0.128 0.000 0.979 275 N CA -0.364 52.675 53.050 -0.017 0.000 0.930 275 N CB 1.930 40.429 38.487 0.020 0.000 1.172 275 N HN 0.557 nan 8.380 nan 0.000 0.499 276 V N 1.459 121.164 119.914 -0.348 0.000 2.743 276 V HA 0.343 4.480 4.120 0.028 0.000 0.356 276 V C 0.776 176.739 176.094 -0.218 0.000 1.594 276 V CA -0.014 61.878 62.300 -0.680 0.000 1.652 276 V CB -2.150 29.253 31.823 -0.701 0.000 1.389 276 V HN 0.906 nan 8.190 nan 0.000 0.514 277 A N 0.564 123.341 122.820 -0.072 0.000 2.437 277 A HA 0.234 4.571 4.320 0.028 0.000 0.686 277 A C 0.126 177.735 177.584 0.042 0.000 0.140 277 A CA -0.011 52.053 52.037 0.047 0.000 0.026 277 A CB -1.152 17.986 19.000 0.230 0.000 3.974 277 A HN 1.392 nan 8.150 nan 0.000 0.548 278 T N -0.523 114.072 114.554 0.067 0.000 2.933 278 T HA 0.671 5.038 4.350 0.028 0.000 0.305 278 T C -0.316 174.434 174.700 0.085 0.000 1.092 278 T CA -0.164 61.972 62.100 0.061 0.000 1.008 278 T CB 1.029 69.924 68.868 0.045 0.000 1.102 278 T HN 1.284 nan 8.240 nan 0.000 0.469 279 N N 1.549 120.298 118.700 0.081 0.000 2.036 279 N HA -0.021 4.736 4.740 0.028 0.000 0.288 279 N C 0.064 175.634 175.510 0.102 0.000 1.293 279 N CA 0.437 53.546 53.050 0.100 0.000 0.808 279 N CB 0.255 38.783 38.487 0.067 0.000 1.040 279 N HN 0.646 nan 8.380 nan 0.000 0.489 280 T N 2.407 117.045 114.554 0.140 0.000 4.309 280 T HA -0.013 4.354 4.350 0.028 0.000 0.242 280 T C -0.407 174.341 174.700 0.081 0.000 1.142 280 T CA -0.487 61.688 62.100 0.125 0.000 1.042 280 T CB -0.793 68.186 68.868 0.185 0.000 1.366 280 T HN 0.613 nan 8.240 nan 0.000 0.942 281 D N 0.909 121.344 120.400 0.057 0.000 3.025 281 D HA -0.214 4.443 4.640 0.028 0.000 0.201 281 D C 0.985 177.300 176.300 0.024 0.000 1.267 281 D CA 1.158 55.180 54.000 0.036 0.000 0.736 281 D CB -1.348 39.472 40.800 0.034 0.000 0.883 281 D HN 0.715 nan 8.370 nan 0.000 0.388 282 G N 0.316 109.122 108.800 0.010 0.000 4.020 282 G HA2 -0.183 3.794 3.960 0.028 0.000 0.195 282 G HA3 -0.183 3.794 3.960 0.028 0.000 0.195 282 G C -0.204 174.665 174.900 -0.051 0.000 1.819 282 G CA -0.399 44.693 45.100 -0.012 0.000 1.109 282 G HN 0.397 nan 8.290 nan 0.000 0.385 283 K N 2.285 122.645 120.400 -0.068 0.000 2.339 283 K HA 0.390 4.726 4.320 0.028 0.000 0.286 283 K C 1.117 177.607 176.600 -0.183 0.000 1.050 283 K CA 0.149 56.303 56.287 -0.221 0.000 0.956 283 K CB 0.860 33.154 32.500 -0.344 0.000 0.990 283 K HN 0.640 nan 8.250 nan 0.000 0.475 284 N N 2.038 120.603 118.700 -0.226 0.000 2.651 284 N HA -0.168 4.589 4.740 0.028 0.000 0.193 284 N C -0.254 175.260 175.510 0.008 0.000 1.149 284 N CA 0.638 53.626 53.050 -0.103 0.000 0.933 284 N CB -0.438 37.987 38.487 -0.103 0.000 0.974 284 N HN 0.638 nan 8.380 nan 0.000 0.448 285 Y N -3.352 116.943 120.300 -0.008 0.000 2.598 285 Y HA 0.620 5.186 4.550 0.027 0.000 0.340 285 Y C -0.533 175.375 175.900 0.012 0.000 1.038 285 Y CA -2.050 56.042 58.100 -0.014 0.000 1.100 285 Y CB 0.859 39.297 38.460 -0.037 0.000 1.281 285 Y HN -0.201 nan 8.280 nan 0.000 0.488 286 c N 2.776 121.493 118.600 0.195 0.000 2.400 286 c HA 0.244 4.831 4.570 0.028 0.000 0.457 286 c C 1.608 175.738 174.090 0.066 0.000 1.020 286 c CA 0.154 56.558 56.329 0.125 0.000 1.258 286 c CB -1.280 41.281 42.510 0.085 0.000 1.532 286 c HN 1.097 nan 8.230 nan 0.000 0.537 287 G N 1.573 110.422 108.800 0.082 0.000 2.985 287 G HA2 0.194 4.171 3.960 0.028 0.000 0.209 287 G HA3 0.194 4.171 3.960 0.028 0.000 0.209 287 G C 0.397 175.460 174.900 0.273 0.000 1.165 287 G CA 0.227 45.341 45.100 0.024 0.000 0.776 287 G HN 0.610 nan 8.290 nan 0.000 0.541 288 L N 1.798 123.189 121.223 0.281 0.000 2.341 288 L HA 0.375 4.732 4.340 0.028 0.000 0.278 288 L C -2.255 174.665 176.870 0.083 0.000 1.005 288 L CA -2.105 52.853 54.840 0.198 0.000 0.818 288 L CB 2.580 44.699 42.059 0.100 0.000 1.259 288 L HN -0.091 nan 8.230 nan 0.000 0.418 289 P HA 0.168 nan 4.420 nan 0.000 0.271 289 P C -0.459 176.753 177.300 -0.147 0.000 1.218 289 P CA -0.050 62.749 63.100 -0.501 0.000 0.780 289 P CB 1.434 32.557 31.700 -0.962 0.000 0.901 290 G N 1.220 110.004 108.800 -0.027 0.000 2.591 290 G HA2 0.270 4.247 3.960 0.028 0.000 0.306 290 G HA3 0.270 4.247 3.960 0.028 0.000 0.306 290 G C -0.739 174.259 174.900 0.163 0.000 1.334 290 G CA -0.600 44.524 45.100 0.041 0.000 0.981 290 G HN 0.430 nan 8.290 nan 0.000 0.491 291 E N 0.206 120.485 120.200 0.132 0.000 2.708 291 E HA 0.193 4.560 4.350 0.028 0.000 0.260 291 E C -0.554 176.240 176.600 0.323 0.000 0.937 291 E CA 1.248 57.778 56.400 0.216 0.000 0.953 291 E CB 0.290 30.115 29.700 0.210 0.000 0.915 291 E HN 0.596 nan 8.360 nan 0.000 0.487 292 Y N 0.008 120.371 120.300 0.106 0.000 2.814 292 Y HA 0.394 4.961 4.550 0.028 0.000 0.348 292 Y C -2.140 173.716 175.900 -0.072 0.000 1.245 292 Y CA -1.432 56.618 58.100 -0.083 0.000 1.086 292 Y CB 0.995 39.388 38.460 -0.111 0.000 1.373 292 Y HN 0.604 nan 8.280 nan 0.000 0.451 293 W N 5.321 126.180 121.300 -0.735 0.000 2.533 293 W HA 0.440 5.116 4.660 0.027 0.000 0.291 293 W C -1.666 174.560 176.519 -0.489 0.000 1.013 293 W CA -1.144 55.742 57.345 -0.765 0.000 1.436 293 W CB 1.302 30.111 29.460 -1.086 0.000 1.291 293 W HN 0.947 nan 8.180 nan 0.000 0.396 294 L N 6.244 127.160 121.223 -0.513 0.000 2.700 294 L HA 0.096 4.453 4.340 0.028 0.000 0.276 294 L C 1.392 177.886 176.870 -0.626 0.000 1.200 294 L CA 1.060 55.748 54.840 -0.254 0.000 0.951 294 L CB -0.002 42.007 42.059 -0.084 0.000 1.226 294 L HN 0.603 nan 8.230 nan 0.000 0.489 295 G N 4.422 112.972 108.800 -0.417 0.000 2.996 295 G HA2 -0.310 3.666 3.960 0.028 0.000 0.224 295 G HA3 -0.310 3.666 3.960 0.028 0.000 0.224 295 G C 0.640 175.302 174.900 -0.395 0.000 1.104 295 G CA 0.585 45.489 45.100 -0.327 0.000 0.874 295 G HN 0.995 nan 8.290 nan 0.000 0.508 296 N N 0.180 118.720 118.700 -0.267 0.000 2.092 296 N HA -0.118 4.638 4.740 0.028 0.000 0.189 296 N C 1.756 177.144 175.510 -0.204 0.000 1.040 296 N CA 0.859 53.656 53.050 -0.422 0.000 0.845 296 N CB -0.012 37.793 38.487 -1.136 0.000 1.017 296 N HN 0.606 nan 8.380 nan 0.000 0.426 297 D N 1.392 121.778 120.400 -0.024 0.000 2.154 297 D HA -0.214 4.443 4.640 0.028 0.000 0.190 297 D C 1.697 177.994 176.300 -0.006 0.000 1.003 297 D CA 1.372 55.426 54.000 0.089 0.000 0.849 297 D CB -0.171 40.644 40.800 0.026 0.000 0.942 297 D HN 0.300 nan 8.370 nan 0.000 0.446 298 K N 0.160 120.495 120.400 -0.108 0.000 2.127 298 K HA -0.164 4.173 4.320 0.028 0.000 0.208 298 K C 2.378 178.941 176.600 -0.062 0.000 1.047 298 K CA 0.863 57.075 56.287 -0.125 0.000 0.927 298 K CB -0.130 32.126 32.500 -0.407 0.000 0.716 298 K HN 0.284 nan 8.250 nan 0.000 0.450 299 I N 0.278 120.783 120.570 -0.109 0.000 2.206 299 I HA -0.220 3.967 4.170 0.028 0.000 0.239 299 I C 2.582 178.688 176.117 -0.019 0.000 1.078 299 I CA 0.820 62.083 61.300 -0.062 0.000 1.367 299 I CB -0.453 37.497 38.000 -0.083 0.000 1.078 299 I HN 0.087 nan 8.210 nan 0.000 0.413 300 S N 0.074 115.798 115.700 0.040 0.000 2.461 300 S HA -0.269 4.218 4.470 0.028 0.000 0.246 300 S C 1.939 176.546 174.600 0.012 0.000 1.007 300 S CA 1.669 59.915 58.200 0.077 0.000 0.976 300 S CB -0.235 63.108 63.200 0.238 0.000 0.763 300 S HN 0.408 nan 8.310 nan 0.000 0.508 301 Q N 0.242 120.050 119.800 0.012 0.000 2.274 301 Q HA 0.158 4.515 4.340 0.028 0.000 0.198 301 Q C 2.153 178.157 176.000 0.007 0.000 0.955 301 Q CA 0.698 56.508 55.803 0.012 0.000 0.859 301 Q CB -0.332 28.427 28.738 0.035 0.000 0.956 301 Q HN 0.596 nan 8.270 nan 0.000 0.516 302 L N 1.410 122.648 121.223 0.024 0.000 2.265 302 L HA -0.118 4.239 4.340 0.028 0.000 0.215 302 L C 2.397 179.262 176.870 -0.008 0.000 1.117 302 L CA 1.711 56.571 54.840 0.033 0.000 0.782 302 L CB -0.929 41.175 42.059 0.075 0.000 0.914 302 L HN 0.312 nan 8.230 nan 0.000 0.441 303 T N -3.801 110.711 114.554 -0.070 0.000 3.067 303 T HA -0.020 4.347 4.350 0.028 0.000 0.261 303 T C 1.913 176.549 174.700 -0.106 0.000 1.110 303 T CA 0.011 62.020 62.100 -0.152 0.000 1.113 303 T CB -0.041 68.588 68.868 -0.397 0.000 0.917 303 T HN 0.125 nan 8.240 nan 0.000 0.499 304 R N 0.915 121.374 120.500 -0.067 0.000 2.280 304 R HA 0.272 4.629 4.340 0.028 0.000 0.207 304 R C 1.113 177.396 176.300 -0.027 0.000 1.043 304 R CA 0.251 56.324 56.100 -0.046 0.000 1.006 304 R CB -0.656 29.625 30.300 -0.030 0.000 0.885 304 R HN 0.539 nan 8.270 nan 0.000 0.467 305 M N 0.926 120.515 119.600 -0.018 0.000 3.700 305 M HA 0.126 4.622 4.480 0.028 0.000 0.190 305 M C 0.657 176.955 176.300 -0.003 0.000 1.422 305 M CA 0.207 55.504 55.300 -0.005 0.000 1.646 305 M CB -0.336 32.266 32.600 0.004 0.000 1.154 305 M HN 0.221 nan 8.290 nan 0.000 0.506 306 G N 1.916 110.709 108.800 -0.013 0.000 2.642 306 G HA2 -0.183 3.794 3.960 0.028 0.000 0.231 306 G HA3 -0.183 3.794 3.960 0.028 0.000 0.231 306 G C -2.884 172.000 174.900 -0.026 0.000 1.338 306 G CA -1.170 43.921 45.100 -0.015 0.000 0.883 306 G HN 0.397 nan 8.290 nan 0.000 0.570 307 P HA 0.336 nan 4.420 nan 0.000 0.266 307 P C -0.373 176.916 177.300 -0.020 0.000 1.215 307 P CA 0.577 63.646 63.100 -0.052 0.000 0.763 307 P CB 0.674 32.304 31.700 -0.116 0.000 0.806 308 T N 3.305 117.871 114.554 0.020 0.000 2.792 308 T HA 0.237 4.604 4.350 0.028 0.000 0.280 308 T C 0.228 175.073 174.700 0.242 0.000 0.990 308 T CA -0.596 61.562 62.100 0.097 0.000 0.960 308 T CB 1.362 70.258 68.868 0.048 0.000 0.939 308 T HN 0.330 nan 8.240 nan 0.000 0.439 309 E N 1.397 121.788 120.200 0.317 0.000 2.397 309 E HA 0.493 4.860 4.350 0.028 0.000 0.254 309 E C -0.629 176.375 176.600 0.673 0.000 1.231 309 E CA -0.753 55.970 56.400 0.538 0.000 0.954 309 E CB 0.552 30.636 29.700 0.639 0.000 1.024 309 E HN 0.341 nan 8.360 nan 0.000 0.481 310 L N 0.776 122.412 121.223 0.689 0.000 2.676 310 L HA 0.294 4.651 4.340 0.028 0.000 0.262 310 L C -2.174 174.510 176.870 -0.310 0.000 0.932 310 L CA -0.578 54.414 54.840 0.254 0.000 0.932 310 L CB 1.482 43.574 42.059 0.054 0.000 1.355 310 L HN 0.349 nan 8.230 nan 0.000 0.421 311 L N 6.413 127.301 121.223 -0.559 0.000 2.313 311 L HA 0.613 4.970 4.340 0.028 0.000 0.273 311 L C -1.002 175.579 176.870 -0.483 0.000 1.028 311 L CA -0.126 54.201 54.840 -0.855 0.000 0.871 311 L CB 0.644 41.849 42.059 -1.423 0.000 1.242 311 L HN 0.619 nan 8.230 nan 0.000 0.434 312 I N 4.208 124.596 120.570 -0.303 0.000 2.301 312 I HA 0.309 4.495 4.170 0.028 0.000 0.292 312 I C 0.329 176.232 176.117 -0.357 0.000 1.046 312 I CA -0.088 61.056 61.300 -0.261 0.000 1.282 312 I CB 0.884 38.786 38.000 -0.163 0.000 1.409 312 I HN 0.630 nan 8.210 nan 0.000 0.484 313 E N 7.878 127.866 120.200 -0.354 0.000 2.334 313 E HA 0.861 5.228 4.350 0.028 0.000 0.256 313 E C -0.853 175.549 176.600 -0.331 0.000 0.958 313 E CA -0.861 55.323 56.400 -0.359 0.000 0.821 313 E CB 1.994 31.499 29.700 -0.324 0.000 1.269 313 E HN 0.571 nan 8.360 nan 0.000 0.413 314 M N 0.140 119.563 119.600 -0.294 0.000 2.860 314 M HA 0.340 4.836 4.480 0.028 0.000 0.270 314 M C -1.972 174.257 176.300 -0.117 0.000 0.988 314 M CA -0.963 54.217 55.300 -0.200 0.000 0.807 314 M CB 1.587 34.076 32.600 -0.186 0.000 1.708 314 M HN 0.414 nan 8.290 nan 0.000 0.558 315 E N 2.027 122.203 120.200 -0.040 0.000 2.314 315 E HA 0.464 4.830 4.350 0.028 0.000 0.272 315 E C -2.180 174.453 176.600 0.055 0.000 0.884 315 E CA -0.512 55.913 56.400 0.042 0.000 0.753 315 E CB 2.666 32.340 29.700 -0.043 0.000 1.213 315 E HN 0.778 nan 8.360 nan 0.000 0.432 316 D N 2.261 122.791 120.400 0.216 0.000 2.217 316 D HA 0.095 4.751 4.640 0.028 0.000 0.248 316 D C 0.507 176.876 176.300 0.114 0.000 1.008 316 D CA -0.571 53.538 54.000 0.182 0.000 0.914 316 D CB 0.421 41.489 40.800 0.447 0.000 1.182 316 D HN 0.584 nan 8.370 nan 0.000 0.451 317 W N 1.450 122.746 121.300 -0.006 0.000 2.279 317 W HA -0.201 4.492 4.660 0.056 0.000 0.298 317 W C 2.025 178.567 176.519 0.039 0.000 1.228 317 W CA 1.142 58.466 57.345 -0.035 0.000 1.230 317 W CB -0.579 28.811 29.460 -0.117 0.000 1.138 317 W HN 0.421 nan 8.180 nan 0.000 0.532 318 K N -0.075 120.514 120.400 0.315 0.000 2.551 318 K HA 0.275 4.612 4.320 0.028 0.000 0.204 318 K C 1.583 178.271 176.600 0.147 0.000 1.033 318 K CA 0.681 57.089 56.287 0.202 0.000 1.187 318 K CB -0.452 32.151 32.500 0.171 0.000 0.900 318 K HN 0.153 nan 8.250 nan 0.000 0.499 319 G N 0.693 109.570 108.800 0.128 0.000 2.812 319 G HA2 -0.360 3.617 3.960 0.028 0.000 0.219 319 G HA3 -0.360 3.617 3.960 0.028 0.000 0.219 319 G C 0.082 175.048 174.900 0.109 0.000 1.275 319 G CA 0.130 45.284 45.100 0.089 0.000 0.769 319 G HN 0.574 nan 8.290 nan 0.000 0.527 320 D N 2.112 122.606 120.400 0.158 0.000 2.505 320 D HA 0.376 5.033 4.640 0.028 0.000 0.229 320 D C 0.625 177.068 176.300 0.237 0.000 1.215 320 D CA 1.451 55.577 54.000 0.209 0.000 0.880 320 D CB 0.177 41.165 40.800 0.313 0.000 1.228 320 D HN 0.951 nan 8.370 nan 0.000 0.497 321 K N -0.608 119.868 120.400 0.127 0.000 2.587 321 K HA 0.645 4.982 4.320 0.028 0.000 0.276 321 K C -1.334 175.091 176.600 -0.290 0.000 0.956 321 K CA -1.023 55.239 56.287 -0.041 0.000 0.857 321 K CB 1.615 34.081 32.500 -0.057 0.000 1.431 321 K HN 0.236 nan 8.250 nan 0.000 0.420 322 V N -2.342 117.250 119.914 -0.536 0.000 3.226 322 V HA 0.720 4.857 4.120 0.028 0.000 0.304 322 V C -1.525 174.265 176.094 -0.507 0.000 1.336 322 V CA -0.973 60.980 62.300 -0.579 0.000 1.066 322 V CB 1.929 33.211 31.823 -0.902 0.000 1.087 322 V HN 1.087 nan 8.190 nan 0.000 0.451 323 K N 1.094 121.253 120.400 -0.402 0.000 2.283 323 K HA 0.963 5.299 4.320 0.028 0.000 0.257 323 K C -1.021 175.432 176.600 -0.245 0.000 1.066 323 K CA -0.556 55.517 56.287 -0.357 0.000 0.891 323 K CB 2.336 34.653 32.500 -0.305 0.000 1.438 323 K HN 2.045 nan 8.250 nan 0.000 0.464 324 A N 1.628 124.351 122.820 -0.161 0.000 2.768 324 A HA 0.270 4.606 4.320 0.028 0.000 0.298 324 A C -1.530 176.103 177.584 0.083 0.000 1.159 324 A CA -0.658 51.418 52.037 0.065 0.000 0.783 324 A CB 0.170 19.491 19.000 0.535 0.000 1.333 324 A HN 0.665 nan 8.150 nan 0.000 0.412 325 H N 1.109 120.063 119.070 -0.192 0.000 2.610 325 H HA 0.433 5.006 4.556 0.028 0.000 0.336 325 H C -1.347 173.912 175.328 -0.115 0.000 1.087 325 H CA 0.341 56.348 56.048 -0.069 0.000 1.405 325 H CB 0.613 30.319 29.762 -0.093 0.000 1.460 325 H HN 0.581 nan 8.280 nan 0.000 0.538 326 Y N 2.537 123.117 120.300 0.466 0.000 2.837 326 Y HA 0.173 4.739 4.550 0.027 0.000 0.356 326 Y C 1.560 177.662 175.900 0.338 0.000 1.035 326 Y CA -0.442 57.856 58.100 0.331 0.000 1.165 326 Y CB 1.199 39.808 38.460 0.249 0.000 1.147 326 Y HN 0.887 nan 8.280 nan 0.000 0.628 327 G N 1.290 110.239 108.800 0.247 0.000 2.631 327 G HA2 -0.154 3.823 3.960 0.028 0.000 0.221 327 G HA3 -0.154 3.823 3.960 0.028 0.000 0.221 327 G C 0.836 175.832 174.900 0.159 0.000 1.095 327 G CA 0.878 46.047 45.100 0.114 0.000 0.727 327 G HN 0.683 nan 8.290 nan 0.000 0.587 328 G N -0.590 108.356 108.800 0.244 0.000 2.938 328 G HA2 0.488 4.465 3.960 0.028 0.000 0.308 328 G HA3 0.488 4.465 3.960 0.028 0.000 0.308 328 G C -1.607 173.493 174.900 0.334 0.000 1.422 328 G CA -0.642 44.584 45.100 0.210 0.000 1.071 328 G HN 0.153 nan 8.290 nan 0.000 0.530 329 F N 2.977 122.997 119.950 0.118 0.000 2.561 329 F HA 0.801 5.346 4.527 0.029 0.000 0.313 329 F C -0.568 175.251 175.800 0.031 0.000 1.126 329 F CA -1.152 56.891 58.000 0.071 0.000 0.918 329 F CB 2.517 41.581 39.000 0.106 0.000 1.199 329 F HN 0.436 nan 8.300 nan 0.000 0.444 330 T N 3.082 117.384 114.554 -0.420 0.000 3.172 330 T HA 0.583 4.950 4.350 0.028 0.000 0.320 330 T C -1.777 172.675 174.700 -0.413 0.000 1.085 330 T CA -0.751 61.042 62.100 -0.512 0.000 1.052 330 T CB 0.797 69.550 68.868 -0.191 0.000 1.107 330 T HN 0.476 nan 8.240 nan 0.000 0.458 331 V N 4.530 124.198 119.914 -0.410 0.000 2.318 331 V HA 0.340 4.477 4.120 0.028 0.000 0.271 331 V C 0.610 176.730 176.094 0.043 0.000 1.030 331 V CA -0.693 61.578 62.300 -0.049 0.000 0.844 331 V CB 0.930 32.837 31.823 0.140 0.000 1.015 331 V HN 0.869 nan 8.190 nan 0.000 0.460 332 Q N 3.152 122.992 119.800 0.066 0.000 2.624 332 Q HA 0.010 4.367 4.340 0.028 0.000 0.256 332 Q C 0.506 176.527 176.000 0.035 0.000 1.119 332 Q CA 0.250 56.074 55.803 0.034 0.000 0.995 332 Q CB 0.343 29.092 28.738 0.018 0.000 1.318 332 Q HN 0.979 nan 8.270 nan 0.000 0.534 333 N N -0.746 117.922 118.700 -0.053 0.000 2.415 333 N HA -0.090 4.666 4.740 0.028 0.000 0.248 333 N C 0.375 175.671 175.510 -0.356 0.000 1.271 333 N CA 0.097 53.066 53.050 -0.136 0.000 0.913 333 N CB 0.310 38.730 38.487 -0.112 0.000 1.129 333 N HN 0.592 nan 8.380 nan 0.000 0.444 334 E N -0.219 119.617 120.200 -0.606 0.000 2.526 334 E HA -0.165 4.202 4.350 0.028 0.000 0.205 334 E C 0.838 177.148 176.600 -0.484 0.000 1.104 334 E CA 0.571 56.362 56.400 -1.015 0.000 0.899 334 E CB -0.255 28.920 29.700 -0.874 0.000 0.838 334 E HN 0.717 nan 8.360 nan 0.000 0.564 335 A N 0.822 123.461 122.820 -0.301 0.000 1.924 335 A HA 0.010 4.347 4.320 0.028 0.000 0.211 335 A C 1.455 178.942 177.584 -0.161 0.000 1.198 335 A CA 0.261 52.195 52.037 -0.170 0.000 0.657 335 A CB 0.148 19.082 19.000 -0.110 0.000 0.852 335 A HN 0.150 nan 8.150 nan 0.000 0.454 336 N N 1.503 120.088 118.700 -0.192 0.000 2.484 336 N HA 0.045 4.802 4.740 0.028 0.000 0.245 336 N C -0.751 174.445 175.510 -0.523 0.000 1.184 336 N CA 0.099 53.013 53.050 -0.226 0.000 0.884 336 N CB 0.134 38.560 38.487 -0.102 0.000 1.182 336 N HN 0.183 nan 8.380 nan 0.000 0.493 337 K N 0.678 120.816 120.400 -0.436 0.000 3.730 337 K HA -0.237 4.100 4.320 0.028 0.000 0.276 337 K C -0.331 176.175 176.600 -0.158 0.000 0.904 337 K CA 0.329 56.400 56.287 -0.361 0.000 0.741 337 K CB -2.232 29.780 32.500 -0.815 0.000 1.542 337 K HN 0.391 nan 8.250 nan 0.000 0.446 338 Y N -2.022 118.292 120.300 0.023 0.000 4.230 338 Y HA -0.371 4.197 4.550 0.029 0.000 0.210 338 Y C 1.321 177.380 175.900 0.265 0.000 1.077 338 Y CA 1.749 59.948 58.100 0.166 0.000 1.655 338 Y CB -1.892 36.729 38.460 0.269 0.000 1.535 338 Y HN 0.684 nan 8.280 nan 0.000 0.614 339 Q N 0.743 120.648 119.800 0.176 0.000 2.943 339 Q HA -0.098 4.259 4.340 0.028 0.000 0.398 339 Q C -0.064 175.999 176.000 0.105 0.000 1.173 339 Q CA 0.843 56.781 55.803 0.225 0.000 1.154 339 Q CB 0.197 29.046 28.738 0.186 0.000 1.158 339 Q HN 0.590 nan 8.270 nan 0.000 0.479 340 I N 3.473 123.975 120.570 -0.113 0.000 2.355 340 I HA 0.331 4.518 4.170 0.028 0.000 0.288 340 I C -1.180 174.815 176.117 -0.204 0.000 0.999 340 I CA -0.414 60.625 61.300 -0.436 0.000 1.163 340 I CB 1.347 38.500 38.000 -1.413 0.000 1.316 340 I HN 0.603 nan 8.210 nan 0.000 0.454 341 S N 7.189 122.833 115.700 -0.093 0.000 2.449 341 S HA 0.687 5.174 4.470 0.028 0.000 0.310 341 S C -0.648 173.999 174.600 0.078 0.000 1.096 341 S CA -0.648 57.551 58.200 -0.003 0.000 1.095 341 S CB 1.685 64.892 63.200 0.012 0.000 1.007 341 S HN 0.562 nan 8.310 nan 0.000 0.474 342 V N 1.155 121.137 119.914 0.113 0.000 2.888 342 V HA 0.939 5.076 4.120 0.028 0.000 0.309 342 V C -1.117 175.158 176.094 0.301 0.000 1.114 342 V CA -0.988 61.456 62.300 0.240 0.000 0.940 342 V CB 1.649 33.541 31.823 0.115 0.000 1.021 342 V HN 0.972 nan 8.190 nan 0.000 0.426 343 N N 1.093 120.003 118.700 0.349 0.000 3.039 343 N HA 0.503 5.259 4.740 0.028 0.000 0.257 343 N C -0.572 175.069 175.510 0.219 0.000 1.497 343 N CA -0.555 52.646 53.050 0.252 0.000 0.861 343 N CB 1.130 39.705 38.487 0.147 0.000 1.479 343 N HN 0.781 nan 8.380 nan 0.000 0.547 344 K N -1.406 119.069 120.400 0.125 0.000 3.071 344 K HA -0.273 4.063 4.320 0.028 0.000 0.265 344 K C -1.163 175.437 176.600 -0.000 0.000 1.060 344 K CA 0.459 56.780 56.287 0.056 0.000 0.767 344 K CB -1.711 30.807 32.500 0.031 0.000 1.241 344 K HN 0.570 nan 8.250 nan 0.000 0.486 345 Y N 1.501 121.703 120.300 -0.164 0.000 2.677 345 Y HA 0.025 4.591 4.550 0.027 0.000 0.335 345 Y C 0.595 176.366 175.900 -0.216 0.000 1.162 345 Y CA 0.335 58.188 58.100 -0.412 0.000 1.483 345 Y CB 0.366 38.489 38.460 -0.560 0.000 1.209 345 Y HN 0.087 nan 8.280 nan 0.000 0.528 346 R N 3.397 123.393 120.500 -0.840 0.000 3.024 346 R HA 0.869 5.226 4.340 0.028 0.000 0.224 346 R C -0.152 175.453 176.300 -1.159 0.000 1.490 346 R CA -0.463 55.225 56.100 -0.687 0.000 1.057 346 R CB 0.813 30.918 30.300 -0.324 0.000 1.723 346 R HN 1.010 nan 8.270 nan 0.000 0.520 347 G N -1.013 107.428 108.800 -0.598 0.000 2.539 347 G HA2 -0.125 3.852 3.960 0.028 0.000 0.686 347 G HA3 -0.125 3.852 3.960 0.028 0.000 0.686 347 G C 0.115 174.903 174.900 -0.186 0.000 1.258 347 G CA -0.210 44.626 45.100 -0.439 0.000 0.846 347 G HN 0.650 nan 8.290 nan 0.000 0.647 348 T N -2.323 112.158 114.554 -0.122 0.000 3.010 348 T HA 0.556 4.922 4.350 0.028 0.000 0.257 348 T C 2.208 176.842 174.700 -0.111 0.000 1.020 348 T CA 1.350 63.397 62.100 -0.088 0.000 0.938 348 T CB 0.631 69.407 68.868 -0.154 0.000 1.049 348 T HN 1.957 nan 8.240 nan 0.000 0.522 349 A N 1.412 124.181 122.820 -0.084 0.000 2.119 349 A HA 0.592 4.929 4.320 0.028 0.000 0.216 349 A C 1.500 179.372 177.584 0.480 0.000 1.152 349 A CA 0.443 52.428 52.037 -0.085 0.000 0.708 349 A CB -1.018 17.811 19.000 -0.285 0.000 0.805 349 A HN 1.627 nan 8.150 nan 0.000 0.460 350 G N -0.344 108.758 108.800 0.503 0.000 3.439 350 G HA2 -0.187 3.790 3.960 0.028 0.000 0.686 350 G HA3 -0.187 3.790 3.960 0.028 0.000 0.686 350 G C -0.335 174.704 174.900 0.232 0.000 1.075 350 G CA -0.122 45.211 45.100 0.388 0.000 0.926 350 G HN 0.599 nan 8.290 nan 0.000 0.485 351 N N 1.262 119.664 118.700 -0.497 0.000 2.526 351 N HA 0.240 4.997 4.740 0.028 0.000 0.302 351 N C 1.702 177.017 175.510 -0.326 0.000 1.232 351 N CA 0.528 52.931 53.050 -1.079 0.000 1.127 351 N CB -0.112 37.355 38.487 -1.699 0.000 1.476 351 N HN 0.909 nan 8.380 nan 0.000 0.498 352 A N 2.935 125.633 122.820 -0.203 0.000 2.208 352 A HA 0.053 4.390 4.320 0.028 0.000 0.209 352 A C 1.749 179.264 177.584 -0.114 0.000 1.161 352 A CA 0.304 52.113 52.037 -0.381 0.000 0.782 352 A CB 0.130 18.480 19.000 -1.084 0.000 0.816 352 A HN 0.628 nan 8.150 nan 0.000 0.477 353 L N -1.709 119.583 121.223 0.115 0.000 2.221 353 L HA 0.073 4.430 4.340 0.028 0.000 0.202 353 L C 2.660 179.632 176.870 0.171 0.000 1.074 353 L CA 0.551 55.542 54.840 0.253 0.000 0.795 353 L CB -0.253 41.896 42.059 0.150 0.000 0.960 353 L HN 0.371 nan 8.230 nan 0.000 0.458 354 M N -0.483 119.226 119.600 0.182 0.000 2.299 354 M HA -0.044 4.453 4.480 0.028 0.000 0.238 354 M C 1.444 177.739 176.300 -0.008 0.000 1.174 354 M CA 1.047 56.410 55.300 0.105 0.000 1.191 354 M CB -0.475 32.210 32.600 0.143 0.000 1.207 354 M HN 0.012 nan 8.290 nan 0.000 0.462 355 D N 1.057 121.410 120.400 -0.077 0.000 2.397 355 D HA 0.046 4.702 4.640 0.028 0.000 0.219 355 D C 0.954 177.199 176.300 -0.091 0.000 0.975 355 D CA 1.096 55.040 54.000 -0.093 0.000 0.940 355 D CB -0.674 40.039 40.800 -0.145 0.000 0.884 355 D HN 0.607 nan 8.370 nan 0.000 0.505 356 G N -0.047 108.694 108.800 -0.098 0.000 2.877 356 G HA2 -0.066 3.911 3.960 0.028 0.000 0.279 356 G HA3 -0.066 3.911 3.960 0.028 0.000 0.279 356 G C 0.032 174.851 174.900 -0.136 0.000 1.431 356 G CA -0.432 44.594 45.100 -0.124 0.000 0.883 356 G HN 0.565 nan 8.290 nan 0.000 0.547 357 A N 0.239 122.971 122.820 -0.146 0.000 2.451 357 A HA 0.632 4.968 4.320 0.028 0.000 0.266 357 A C 1.553 179.080 177.584 -0.095 0.000 1.119 357 A CA 1.138 53.095 52.037 -0.135 0.000 0.786 357 A CB 0.399 19.310 19.000 -0.148 0.000 1.061 357 A HN 1.645 nan 8.150 nan 0.000 0.503 358 S N 1.259 116.918 115.700 -0.070 0.000 2.338 358 S HA -0.135 4.351 4.470 0.028 0.000 0.218 358 S C 1.902 176.484 174.600 -0.030 0.000 1.032 358 S CA 1.441 59.617 58.200 -0.039 0.000 0.999 358 S CB -0.251 62.943 63.200 -0.009 0.000 0.905 358 S HN 0.944 nan 8.310 nan 0.000 0.439 359 Q N 2.213 121.999 119.800 -0.022 0.000 2.294 359 Q HA 0.144 4.501 4.340 0.028 0.000 0.207 359 Q C 0.174 176.154 176.000 -0.033 0.000 0.887 359 Q CA 0.369 56.161 55.803 -0.018 0.000 0.987 359 Q CB -0.953 27.781 28.738 -0.006 0.000 1.101 359 Q HN 0.478 nan 8.270 nan 0.000 0.447 360 L N -0.932 120.264 121.223 -0.044 0.000 2.539 360 L HA 0.663 5.020 4.340 0.028 0.000 0.251 360 L C -0.181 176.659 176.870 -0.050 0.000 1.382 360 L CA -1.231 53.576 54.840 -0.054 0.000 1.448 360 L CB 0.917 42.930 42.059 -0.077 0.000 1.824 360 L HN 0.128 nan 8.230 nan 0.000 0.544 361 M N -0.688 118.877 119.600 -0.057 0.000 2.426 361 M HA 0.311 4.808 4.480 0.028 0.000 0.289 361 M C 0.293 176.560 176.300 -0.055 0.000 1.168 361 M CA -0.211 55.060 55.300 -0.050 0.000 0.933 361 M CB 1.194 33.769 32.600 -0.042 0.000 1.750 361 M HN 0.715 nan 8.290 nan 0.000 0.494 362 G N 2.147 110.918 108.800 -0.048 0.000 2.668 362 G HA2 -0.339 3.638 3.960 0.028 0.000 0.429 362 G HA3 -0.339 3.638 3.960 0.028 0.000 0.429 362 G C 0.898 175.763 174.900 -0.058 0.000 1.182 362 G CA 1.449 46.520 45.100 -0.048 0.000 0.911 362 G HN 0.895 nan 8.290 nan 0.000 0.631 363 E N -0.316 119.850 120.200 -0.056 0.000 2.236 363 E HA -0.253 4.113 4.350 0.028 0.000 0.205 363 E C 2.378 178.927 176.600 -0.085 0.000 1.028 363 E CA 1.674 58.035 56.400 -0.065 0.000 0.827 363 E CB -0.124 29.540 29.700 -0.060 0.000 0.735 363 E HN 0.479 nan 8.360 nan 0.000 0.470 364 N N -0.173 118.476 118.700 -0.087 0.000 2.173 364 N HA -0.120 4.637 4.740 0.028 0.000 0.184 364 N C 1.783 177.226 175.510 -0.112 0.000 1.025 364 N CA 0.785 53.771 53.050 -0.106 0.000 0.852 364 N CB -0.234 38.195 38.487 -0.096 0.000 0.998 364 N HN 0.181 nan 8.380 nan 0.000 0.427 365 R N 1.096 121.540 120.500 -0.094 0.000 2.155 365 R HA -0.127 4.229 4.340 0.028 0.000 0.215 365 R C 2.101 178.336 176.300 -0.108 0.000 1.123 365 R CA 2.725 58.766 56.100 -0.099 0.000 0.882 365 R CB -1.006 29.247 30.300 -0.079 0.000 0.789 365 R HN 0.238 nan 8.270 nan 0.000 0.452 366 T N 0.355 114.856 114.554 -0.088 0.000 2.873 366 T HA -0.310 4.057 4.350 0.028 0.000 0.258 366 T C 1.652 176.295 174.700 -0.094 0.000 1.024 366 T CA 2.219 64.270 62.100 -0.082 0.000 1.165 366 T CB -0.851 67.981 68.868 -0.061 0.000 0.827 366 T HN 0.670 nan 8.240 nan 0.000 0.495 367 M N 1.647 121.183 119.600 -0.105 0.000 2.608 367 M HA 0.331 4.828 4.480 0.028 0.000 0.224 367 M C 0.926 177.144 176.300 -0.136 0.000 1.204 367 M CA 0.663 55.898 55.300 -0.108 0.000 0.984 367 M CB -0.313 32.216 32.600 -0.118 0.000 1.691 367 M HN 0.276 nan 8.290 nan 0.000 0.469 368 T N -1.963 112.488 114.554 -0.171 0.000 3.393 368 T HA 0.445 4.812 4.350 0.028 0.000 0.298 368 T C -0.117 174.366 174.700 -0.362 0.000 1.004 368 T CA -0.518 61.432 62.100 -0.249 0.000 0.956 368 T CB -0.329 68.407 68.868 -0.221 0.000 1.182 368 T HN 0.417 nan 8.240 nan 0.000 0.497 369 I N 2.488 122.897 120.570 -0.268 0.000 2.325 369 I HA 0.328 4.515 4.170 0.028 0.000 0.291 369 I C 1.191 177.172 176.117 -0.228 0.000 1.019 369 I CA -0.873 60.301 61.300 -0.210 0.000 1.302 369 I CB 0.911 38.855 38.000 -0.094 0.000 1.401 369 I HN 0.302 nan 8.210 nan 0.000 0.485 370 H N 3.600 122.706 119.070 0.060 0.000 2.520 370 H HA 0.114 4.687 4.556 0.027 0.000 0.279 370 H C 0.930 176.236 175.328 -0.038 0.000 0.990 370 H CA 0.143 56.226 56.048 0.058 0.000 1.288 370 H CB 0.136 29.969 29.762 0.118 0.000 1.446 370 H HN 0.537 nan 8.280 nan 0.000 0.538 371 N N 0.654 119.389 118.700 0.057 0.000 2.340 371 N HA -0.074 4.682 4.740 0.028 0.000 0.236 371 N C 1.314 176.830 175.510 0.010 0.000 1.296 371 N CA 1.464 54.517 53.050 0.005 0.000 0.896 371 N CB 0.561 39.073 38.487 0.042 0.000 1.127 371 N HN 0.491 nan 8.380 nan 0.000 0.442 372 G N 0.457 109.263 108.800 0.011 0.000 2.216 372 G HA2 -0.264 3.713 3.960 0.028 0.000 0.269 372 G HA3 -0.264 3.713 3.960 0.028 0.000 0.269 372 G C 0.337 175.290 174.900 0.088 0.000 0.981 372 G CA 0.704 45.831 45.100 0.045 0.000 0.658 372 G HN 0.477 nan 8.290 nan 0.000 0.539 373 M N -0.319 119.337 119.600 0.094 0.000 2.274 373 M HA 0.619 5.115 4.480 0.028 0.000 0.344 373 M C 0.519 177.110 176.300 0.484 0.000 1.161 373 M CA -1.426 54.004 55.300 0.217 0.000 1.126 373 M CB 0.402 33.135 32.600 0.221 0.000 1.522 373 M HN -0.048 nan 8.290 nan 0.000 0.461 374 F N 1.036 121.147 119.950 0.267 0.000 2.378 374 F HA 0.348 4.891 4.527 0.027 0.000 0.319 374 F C 0.141 176.238 175.800 0.495 0.000 1.155 374 F CA -1.134 57.087 58.000 0.368 0.000 1.157 374 F CB 0.287 39.426 39.000 0.232 0.000 1.252 374 F HN 0.343 nan 8.300 nan 0.000 0.550 375 F N 0.822 121.034 119.950 0.438 0.000 2.385 375 F HA 0.464 5.008 4.527 0.028 0.000 0.336 375 F C 0.143 175.910 175.800 -0.055 0.000 1.100 375 F CA 0.174 58.132 58.000 -0.071 0.000 1.116 375 F CB 1.046 39.988 39.000 -0.097 0.000 1.166 375 F HN 0.238 nan 8.300 nan 0.000 0.511 376 S N 2.312 117.746 115.700 -0.443 0.000 2.569 376 S HA 0.760 5.246 4.470 0.028 0.000 0.280 376 S C -0.600 173.817 174.600 -0.304 0.000 1.111 376 S CA -0.287 57.791 58.200 -0.203 0.000 0.887 376 S CB 1.503 64.729 63.200 0.042 0.000 1.095 376 S HN 0.903 nan 8.310 nan 0.000 0.476 377 T N 0.018 114.456 114.554 -0.193 0.000 2.693 377 T HA 0.464 4.830 4.350 0.028 0.000 0.278 377 T C 0.000 174.692 174.700 -0.013 0.000 0.994 377 T CA -0.563 61.456 62.100 -0.136 0.000 1.033 377 T CB 0.314 69.093 68.868 -0.149 0.000 1.342 377 T HN 0.720 nan 8.240 nan 0.000 0.538 378 Y N 0.613 120.917 120.300 0.007 0.000 2.496 378 Y HA 0.393 4.959 4.550 0.027 0.000 0.313 378 Y C 0.580 176.472 175.900 -0.013 0.000 1.184 378 Y CA -0.324 57.775 58.100 -0.001 0.000 1.275 378 Y CB -0.637 37.834 38.460 0.019 0.000 1.103 378 Y HN 0.713 nan 8.280 nan 0.000 0.513 379 D N -0.833 119.571 120.400 0.007 0.000 2.475 379 D HA 0.128 4.784 4.640 0.028 0.000 0.306 379 D C -0.115 176.085 176.300 -0.165 0.000 1.304 379 D CA -0.198 53.792 54.000 -0.017 0.000 0.862 379 D CB -0.145 40.648 40.800 -0.011 0.000 1.306 379 D HN 0.173 nan 8.370 nan 0.000 0.494 380 R N 1.756 122.091 120.500 -0.275 0.000 2.513 380 R HA 0.266 4.622 4.340 0.028 0.000 0.283 380 R C -1.667 174.488 176.300 -0.242 0.000 1.535 380 R CA -0.417 55.403 56.100 -0.467 0.000 1.315 380 R CB 0.317 29.955 30.300 -1.103 0.000 1.163 380 R HN -0.127 nan 8.270 nan 0.000 0.573 381 D N 1.485 121.814 120.400 -0.118 0.000 2.374 381 D HA 0.165 4.822 4.640 0.028 0.000 0.240 381 D C -0.417 175.900 176.300 0.029 0.000 1.229 381 D CA 0.133 54.113 54.000 -0.033 0.000 0.895 381 D CB 0.653 41.434 40.800 -0.032 0.000 1.046 381 D HN 0.373 nan 8.370 nan 0.000 0.498 382 N N 3.089 121.843 118.700 0.091 0.000 2.307 382 N HA 0.055 4.812 4.740 0.028 0.000 0.248 382 N C -0.918 174.695 175.510 0.172 0.000 1.322 382 N CA -0.418 52.749 53.050 0.196 0.000 0.861 382 N CB 0.323 39.068 38.487 0.430 0.000 1.303 382 N HN 0.515 nan 8.380 nan 0.000 0.498 383 D N -0.598 119.890 120.400 0.148 0.000 2.378 383 D HA 0.063 4.720 4.640 0.028 0.000 0.238 383 D C 1.440 177.834 176.300 0.157 0.000 1.180 383 D CA -0.140 53.978 54.000 0.197 0.000 0.895 383 D CB 0.746 41.663 40.800 0.195 0.000 1.192 383 D HN 0.064 nan 8.370 nan 0.000 0.438 384 G N -0.386 108.524 108.800 0.184 0.000 2.650 384 G HA2 -0.141 3.836 3.960 0.028 0.000 0.214 384 G HA3 -0.141 3.836 3.960 0.028 0.000 0.214 384 G C -0.036 174.976 174.900 0.186 0.000 1.136 384 G CA -0.346 44.828 45.100 0.123 0.000 0.789 384 G HN 0.535 nan 8.290 nan 0.000 0.536 385 W N 1.219 122.523 121.300 0.008 0.000 2.311 385 W HA 0.520 5.197 4.660 0.027 0.000 0.310 385 W C -0.800 175.716 176.519 -0.005 0.000 1.274 385 W CA -1.711 55.631 57.345 -0.006 0.000 1.215 385 W CB 0.798 30.251 29.460 -0.011 0.000 1.227 385 W HN -0.154 nan 8.180 nan 0.000 0.523 386 L N 8.885 130.301 121.223 0.322 0.000 2.506 386 L HA 0.205 4.561 4.340 0.028 0.000 0.247 386 L C -0.126 176.756 176.870 0.020 0.000 1.141 386 L CA 0.103 54.996 54.840 0.087 0.000 0.973 386 L CB 0.063 42.171 42.059 0.082 0.000 1.319 386 L HN 0.492 nan 8.230 nan 0.000 0.455 387 T N -0.569 113.864 114.554 -0.202 0.000 2.771 387 T HA 0.255 4.622 4.350 0.028 0.000 0.281 387 T C 0.948 175.551 174.700 -0.162 0.000 0.982 387 T CA -0.373 61.609 62.100 -0.197 0.000 0.978 387 T CB 1.080 69.692 68.868 -0.427 0.000 0.930 387 T HN 0.492 nan 8.240 nan 0.000 0.447 388 S N 3.681 119.332 115.700 -0.081 0.000 2.894 388 S HA 0.073 4.559 4.470 0.028 0.000 0.231 388 S C 0.137 174.691 174.600 -0.077 0.000 0.971 388 S CA -0.119 58.043 58.200 -0.063 0.000 1.005 388 S CB -0.621 62.561 63.200 -0.031 0.000 0.799 388 S HN 0.858 nan 8.310 nan 0.000 0.527 389 D N 0.937 121.263 120.400 -0.124 0.000 2.502 389 D HA 0.296 4.953 4.640 0.028 0.000 0.249 389 D C -1.653 174.555 176.300 -0.153 0.000 1.092 389 D CA -2.263 51.666 54.000 -0.119 0.000 0.839 389 D CB 1.701 42.434 40.800 -0.112 0.000 1.264 389 D HN -0.127 nan 8.370 nan 0.000 0.511 390 P HA -0.069 nan 4.420 nan 0.000 0.226 390 P C 0.709 177.956 177.300 -0.088 0.000 1.153 390 P CA 0.553 63.599 63.100 -0.090 0.000 0.777 390 P CB 0.412 32.081 31.700 -0.050 0.000 0.794 391 R N 0.005 120.451 120.500 -0.090 0.000 2.275 391 R HA 0.126 4.483 4.340 0.028 0.000 0.199 391 R C 0.780 177.026 176.300 -0.090 0.000 0.989 391 R CA 0.475 56.535 56.100 -0.066 0.000 1.016 391 R CB -0.005 30.260 30.300 -0.058 0.000 0.918 391 R HN 0.220 nan 8.270 nan 0.000 0.473 392 K N 1.777 122.049 120.400 -0.212 0.000 2.334 392 K HA 0.255 4.592 4.320 0.028 0.000 0.265 392 K C -0.718 175.519 176.600 -0.605 0.000 1.039 392 K CA -0.088 55.947 56.287 -0.420 0.000 0.920 392 K CB 1.483 33.620 32.500 -0.605 0.000 1.160 392 K HN -0.022 nan 8.250 nan 0.000 0.451 393 Q N 1.409 120.981 119.800 -0.379 0.000 2.313 393 Q HA 0.134 4.490 4.340 0.028 0.000 0.260 393 Q C -0.100 175.855 176.000 -0.074 0.000 0.972 393 Q CA -0.599 55.049 55.803 -0.258 0.000 0.886 393 Q CB 1.761 30.416 28.738 -0.140 0.000 1.373 393 Q HN 0.678 nan 8.270 nan 0.000 0.416 394 c N 0.870 119.476 118.600 0.010 0.000 2.409 394 c HA -0.092 4.495 4.570 0.028 0.000 0.305 394 c C 2.004 175.724 174.090 -0.617 0.000 1.488 394 c CA 1.455 57.673 56.329 -0.185 0.000 1.765 394 c CB -0.954 41.450 42.510 -0.178 0.000 1.649 394 c HN 0.772 nan 8.230 nan 0.000 0.581 395 S N -0.918 114.663 115.700 -0.199 0.000 2.741 395 S HA 0.066 4.553 4.470 0.028 0.000 0.245 395 S C 1.831 176.455 174.600 0.040 0.000 1.083 395 S CA -0.018 58.180 58.200 -0.004 0.000 0.873 395 S CB -0.075 63.243 63.200 0.197 0.000 0.814 395 S HN 0.549 nan 8.310 nan 0.000 0.476 396 K N 1.072 121.483 120.400 0.019 0.000 2.147 396 K HA -0.006 4.331 4.320 0.028 0.000 0.205 396 K C 0.445 176.937 176.600 -0.180 0.000 1.049 396 K CA 0.945 57.220 56.287 -0.021 0.000 0.936 396 K CB -0.037 32.472 32.500 0.015 0.000 0.722 396 K HN 0.596 nan 8.250 nan 0.000 0.446 397 E N 0.472 120.590 120.200 -0.137 0.000 2.284 397 E HA 0.097 4.464 4.350 0.028 0.000 0.255 397 E C -0.669 175.859 176.600 -0.121 0.000 1.052 397 E CA -0.880 55.408 56.400 -0.187 0.000 0.904 397 E CB 0.615 30.354 29.700 0.065 0.000 1.217 397 E HN 0.002 nan 8.360 nan 0.000 0.438 398 D N 0.914 121.280 120.400 -0.056 0.000 2.904 398 D HA -0.125 4.532 4.640 0.028 0.000 0.231 398 D C -0.146 176.154 176.300 -0.001 0.000 1.185 398 D CA 0.934 54.907 54.000 -0.044 0.000 0.783 398 D CB -1.098 39.606 40.800 -0.160 0.000 0.961 398 D HN 0.737 nan 8.370 nan 0.000 0.409 399 G N 1.212 110.023 108.800 0.018 0.000 2.198 399 G HA2 0.363 4.340 3.960 0.028 0.000 0.280 399 G HA3 0.363 4.340 3.960 0.028 0.000 0.280 399 G C 0.896 175.875 174.900 0.131 0.000 0.954 399 G CA 0.749 45.885 45.100 0.060 0.000 1.281 399 G HN 0.886 nan 8.290 nan 0.000 0.373 400 G N 0.876 109.801 108.800 0.207 0.000 2.801 400 G HA2 0.483 4.460 3.960 0.028 0.000 0.648 400 G HA3 0.483 4.460 3.960 0.028 0.000 0.648 400 G C 0.292 175.265 174.900 0.122 0.000 1.415 400 G CA -0.149 45.110 45.100 0.265 0.000 0.887 400 G HN 1.355 nan 8.290 nan 0.000 0.627 401 G N 0.594 109.312 108.800 -0.137 0.000 2.562 401 G HA2 0.506 4.483 3.960 0.028 0.000 0.233 401 G HA3 0.506 4.483 3.960 0.028 0.000 0.233 401 G C 0.146 174.373 174.900 -1.120 0.000 1.266 401 G CA 0.903 45.480 45.100 -0.871 0.000 0.852 401 G HN 1.810 nan 8.290 nan 0.000 0.581 402 W N 1.405 121.481 121.300 -2.040 0.000 3.131 402 W HA 0.124 4.804 4.660 0.033 0.000 0.346 402 W C -1.472 173.952 176.519 -1.824 0.000 0.986 402 W CA -1.327 54.822 57.345 -1.994 0.000 1.016 402 W CB 0.339 28.961 29.460 -1.398 0.000 1.466 402 W HN 0.491 nan 8.180 nan 0.000 0.546 403 W N 4.755 125.012 121.300 -1.738 0.000 2.429 403 W HA 0.159 4.835 4.660 0.027 0.000 0.431 403 W C -0.810 175.492 176.519 -0.362 0.000 1.038 403 W CA 0.045 56.864 57.345 -0.877 0.000 1.635 403 W CB -0.979 28.060 29.460 -0.702 0.000 1.721 403 W HN 0.056 nan 8.180 nan 0.000 0.366 404 Y N 2.201 122.574 120.300 0.120 0.000 2.350 404 Y HA 0.041 4.607 4.550 0.027 0.000 0.340 404 Y C 0.824 176.843 175.900 0.198 0.000 1.006 404 Y CA -0.896 57.348 58.100 0.239 0.000 1.166 404 Y CB 0.531 39.094 38.460 0.171 0.000 1.168 404 Y HN 0.243 nan 8.280 nan 0.000 0.502 405 N N 3.493 122.409 118.700 0.359 0.000 2.918 405 N HA 0.140 4.896 4.740 0.028 0.000 0.270 405 N C -0.279 175.299 175.510 0.113 0.000 1.536 405 N CA -0.665 52.487 53.050 0.170 0.000 0.877 405 N CB 0.163 38.687 38.487 0.062 0.000 1.190 405 N HN 0.617 nan 8.380 nan 0.000 0.492 406 R N 1.363 121.961 120.500 0.164 0.000 3.109 406 R HA -0.263 4.094 4.340 0.028 0.000 0.241 406 R C -0.811 175.434 176.300 -0.093 0.000 0.882 406 R CA 0.855 56.995 56.100 0.066 0.000 0.604 406 R CB -1.754 28.546 30.300 0.001 0.000 1.040 406 R HN 0.678 nan 8.270 nan 0.000 0.480 407 c N -0.893 117.685 118.600 -0.037 0.000 3.196 407 c HA 0.350 4.937 4.570 0.028 0.000 0.177 407 c C 0.524 174.814 174.090 0.335 0.000 2.554 407 c CA 0.349 56.761 56.329 0.138 0.000 1.132 407 c CB 0.412 42.963 42.510 0.069 0.000 1.234 407 c HN 0.841 nan 8.230 nan 0.000 0.728 408 H N -0.613 118.571 119.070 0.189 0.000 2.907 408 H HA 0.694 5.266 4.556 0.026 0.000 0.361 408 H C -0.225 175.180 175.328 0.129 0.000 1.194 408 H CA 0.109 56.367 56.048 0.351 0.000 1.152 408 H CB 1.642 31.752 29.762 0.579 0.000 1.867 408 H HN 0.316 nan 8.280 nan 0.000 0.561 409 A N 0.623 123.634 122.820 0.320 0.000 2.226 409 A HA 0.607 4.944 4.320 0.028 0.000 0.207 409 A C 0.411 178.088 177.584 0.155 0.000 1.293 409 A CA 0.521 52.578 52.037 0.033 0.000 0.968 409 A CB 0.263 19.198 19.000 -0.109 0.000 1.044 409 A HN 0.966 nan 8.150 nan 0.000 0.493 410 A N 0.169 123.302 122.820 0.521 0.000 2.408 410 A HA 0.641 4.978 4.320 0.028 0.000 0.295 410 A C -1.165 176.340 177.584 -0.131 0.000 1.040 410 A CA -0.471 51.620 52.037 0.090 0.000 0.707 410 A CB 0.720 19.611 19.000 -0.182 0.000 1.235 410 A HN 0.079 nan 8.150 nan 0.000 0.418 411 N N 2.740 121.252 118.700 -0.314 0.000 2.844 411 N HA 0.454 5.211 4.740 0.028 0.000 0.268 411 N C -3.060 172.001 175.510 -0.748 0.000 1.574 411 N CA -1.598 50.985 53.050 -0.777 0.000 0.838 411 N CB 1.372 39.308 38.487 -0.919 0.000 1.177 411 N HN 0.275 nan 8.380 nan 0.000 0.495 412 P HA 0.198 nan 4.420 nan 0.000 0.275 412 P C -0.289 176.612 177.300 -0.665 0.000 1.270 412 P CA -0.049 62.578 63.100 -0.789 0.000 0.791 412 P CB 0.433 31.544 31.700 -0.983 0.000 1.089 413 N N -2.666 115.729 118.700 -0.507 0.000 2.678 413 N HA -0.164 4.593 4.740 0.028 0.000 0.249 413 N C 0.637 175.957 175.510 -0.317 0.000 1.119 413 N CA 1.348 54.114 53.050 -0.473 0.000 0.718 413 N CB -2.033 36.488 38.487 0.057 0.000 1.060 413 N HN 0.577 nan 8.380 nan 0.000 0.552 414 G N -0.396 108.199 108.800 -0.342 0.000 2.525 414 G HA2 0.486 4.463 3.960 0.028 0.000 0.287 414 G HA3 0.486 4.463 3.960 0.028 0.000 0.287 414 G C 0.481 175.322 174.900 -0.098 0.000 1.350 414 G CA -0.629 44.368 45.100 -0.171 0.000 1.039 414 G HN 0.068 nan 8.290 nan 0.000 0.513 415 R N -1.282 119.213 120.500 -0.009 0.000 2.738 415 R HA 0.054 4.411 4.340 0.028 0.000 0.268 415 R C -1.123 175.134 176.300 -0.072 0.000 1.062 415 R CA -0.302 55.776 56.100 -0.037 0.000 1.158 415 R CB 0.305 30.562 30.300 -0.071 0.000 1.046 415 R HN 0.470 nan 8.270 nan 0.000 0.493 416 Y N 1.702 121.867 120.300 -0.226 0.000 2.504 416 Y HA 0.196 4.766 4.550 0.034 0.000 0.339 416 Y C -0.958 174.823 175.900 -0.199 0.000 0.974 416 Y CA -0.818 57.196 58.100 -0.144 0.000 1.232 416 Y CB 0.106 38.554 38.460 -0.019 0.000 1.108 416 Y HN 0.341 nan 8.280 nan 0.000 0.509 417 Y N 4.839 124.839 120.300 -0.500 0.000 2.350 417 Y HA 0.099 4.661 4.550 0.021 0.000 0.340 417 Y C -0.002 175.600 175.900 -0.496 0.000 1.006 417 Y CA -0.562 57.284 58.100 -0.423 0.000 1.166 417 Y CB 0.602 38.718 38.460 -0.572 0.000 1.168 417 Y HN 0.600 nan 8.280 nan 0.000 0.502 418 W N 4.758 125.857 121.300 -0.336 0.000 2.419 418 W HA 0.359 5.015 4.660 -0.006 0.000 0.312 418 W C 0.606 176.590 176.519 -0.891 0.000 1.323 418 W CA 0.925 57.989 57.345 -0.468 0.000 1.293 418 W CB 0.800 30.174 29.460 -0.145 0.000 1.324 418 W HN 0.877 nan 8.180 nan 0.000 0.512 419 G N 2.847 110.228 108.800 -2.366 0.000 2.278 419 G HA2 -0.116 3.860 3.960 0.028 0.000 0.210 419 G HA3 -0.116 3.860 3.960 0.028 0.000 0.210 419 G C 0.750 174.365 174.900 -2.141 0.000 1.000 419 G CA 0.345 44.361 45.100 -1.807 0.000 0.635 419 G HN 1.557 nan 8.290 nan 0.000 0.495 420 G N -0.274 107.366 108.800 -1.933 0.000 4.244 420 G HA2 -0.180 3.796 3.960 0.028 0.000 0.222 420 G HA3 -0.180 3.796 3.960 0.028 0.000 0.222 420 G C 0.274 174.776 174.900 -0.663 0.000 1.665 420 G CA 0.624 44.913 45.100 -1.353 0.000 1.315 420 G HN 1.159 nan 8.290 nan 0.000 0.637 421 Q N 1.470 121.088 119.800 -0.304 0.000 2.364 421 Q HA 0.512 4.868 4.340 0.028 0.000 0.267 421 Q C -0.196 175.908 176.000 0.173 0.000 0.999 421 Q CA 0.765 56.648 55.803 0.132 0.000 0.886 421 Q CB 1.076 29.910 28.738 0.160 0.000 1.243 421 Q HN 0.956 nan 8.270 nan 0.000 0.415 422 Y N -2.339 117.934 120.300 -0.044 0.000 2.725 422 Y HA 0.682 5.244 4.550 0.020 0.000 0.333 422 Y C -1.004 174.905 175.900 0.016 0.000 1.242 422 Y CA -1.638 56.403 58.100 -0.099 0.000 1.059 422 Y CB 0.764 38.968 38.460 -0.426 0.000 1.306 422 Y HN 0.513 nan 8.280 nan 0.000 0.454 423 T N -1.734 112.642 114.554 -0.297 0.000 2.923 423 T HA 0.247 4.614 4.350 0.028 0.000 0.311 423 T C 0.481 174.918 174.700 -0.439 0.000 1.183 423 T CA -0.448 61.275 62.100 -0.627 0.000 1.020 423 T CB 1.061 69.569 68.868 -0.601 0.000 1.165 423 T HN 1.400 nan 8.240 nan 0.000 0.482 424 W N 2.712 123.700 121.300 -0.520 0.000 2.256 424 W HA -0.264 4.414 4.660 0.031 0.000 0.311 424 W C -0.187 176.323 176.519 -0.015 0.000 1.258 424 W CA 1.993 59.307 57.345 -0.051 0.000 1.269 424 W CB -1.656 27.751 29.460 -0.088 0.000 1.134 424 W HN 0.769 nan 8.180 nan 0.000 0.518 425 D N -0.059 119.605 120.400 -1.227 0.000 3.032 425 D HA 0.211 4.867 4.640 0.028 0.000 0.241 425 D C 1.105 177.142 176.300 -0.439 0.000 1.196 425 D CA 0.253 53.602 54.000 -1.085 0.000 0.927 425 D CB -0.425 39.506 40.800 -1.448 0.000 1.129 425 D HN 0.265 nan 8.370 nan 0.000 0.458 426 M N -0.793 118.712 119.600 -0.158 0.000 1.686 426 M HA 0.198 4.694 4.480 0.028 0.000 0.198 426 M C 0.516 176.926 176.300 0.183 0.000 1.210 426 M CA -0.185 55.137 55.300 0.037 0.000 0.885 426 M CB 0.255 32.933 32.600 0.130 0.000 1.669 426 M HN 0.088 nan 8.290 nan 0.000 0.612 427 A N 1.660 124.640 122.820 0.266 0.000 2.498 427 A HA 0.073 4.409 4.320 0.028 0.000 0.239 427 A C 1.047 178.797 177.584 0.277 0.000 1.068 427 A CA 0.352 52.596 52.037 0.344 0.000 0.766 427 A CB 0.229 19.462 19.000 0.389 0.000 1.003 427 A HN 0.457 nan 8.150 nan 0.000 0.497 428 K N 0.428 120.986 120.400 0.263 0.000 2.144 428 K HA -0.215 4.121 4.320 0.028 0.000 0.209 428 K C 0.654 177.556 176.600 0.502 0.000 1.047 428 K CA 2.348 58.816 56.287 0.302 0.000 0.927 428 K CB -0.207 32.425 32.500 0.220 0.000 0.716 428 K HN 0.931 nan 8.250 nan 0.000 0.454 429 H N -2.810 116.351 119.070 0.151 0.000 2.916 429 H HA 0.159 4.732 4.556 0.027 0.000 0.262 429 H C 0.709 176.158 175.328 0.201 0.000 1.178 429 H CA -0.079 56.058 56.048 0.150 0.000 1.090 429 H CB 1.393 31.229 29.762 0.123 0.000 1.657 429 H HN 0.476 nan 8.280 nan 0.000 0.601 430 G N 2.195 111.218 108.800 0.371 0.000 2.189 430 G HA2 -0.382 3.595 3.960 0.028 0.000 0.267 430 G HA3 -0.382 3.595 3.960 0.028 0.000 0.267 430 G C 0.844 175.995 174.900 0.418 0.000 0.975 430 G CA 0.983 46.341 45.100 0.431 0.000 0.644 430 G HN 0.535 nan 8.290 nan 0.000 0.537 431 T N -0.817 113.925 114.554 0.314 0.000 2.849 431 T HA 0.464 4.831 4.350 0.028 0.000 0.284 431 T C 0.516 175.293 174.700 0.128 0.000 1.004 431 T CA 0.375 62.601 62.100 0.209 0.000 1.021 431 T CB 1.397 70.363 68.868 0.162 0.000 1.013 431 T HN 0.458 nan 8.240 nan 0.000 0.527 432 D N 1.402 121.731 120.400 -0.118 0.000 2.688 432 D HA 0.063 4.720 4.640 0.028 0.000 0.228 432 D C -0.482 175.856 176.300 0.063 0.000 1.116 432 D CA -0.590 53.162 54.000 -0.412 0.000 1.023 432 D CB -0.599 39.634 40.800 -0.945 0.000 1.100 432 D HN 0.672 nan 8.370 nan 0.000 0.487 433 D N 0.217 120.727 120.400 0.184 0.000 2.411 433 D HA 0.481 5.138 4.640 0.028 0.000 0.225 433 D C 0.412 176.858 176.300 0.243 0.000 1.156 433 D CA -0.725 53.372 54.000 0.161 0.000 0.874 433 D CB 1.011 41.900 40.800 0.148 0.000 1.034 433 D HN 0.372 nan 8.370 nan 0.000 0.502 434 G N 0.055 108.882 108.800 0.045 0.000 2.368 434 G HA2 0.263 4.239 3.960 0.028 0.000 0.293 434 G HA3 0.263 4.239 3.960 0.028 0.000 0.293 434 G C -0.811 174.010 174.900 -0.131 0.000 1.467 434 G CA -0.957 44.140 45.100 -0.004 0.000 0.804 434 G HN 0.237 nan 8.290 nan 0.000 0.535 435 V N 1.115 120.951 119.914 -0.129 0.000 2.248 435 V HA 0.233 4.370 4.120 0.028 0.000 0.230 435 V C 1.011 177.067 176.094 -0.064 0.000 1.383 435 V CA 0.474 62.695 62.300 -0.132 0.000 1.442 435 V CB -1.216 30.556 31.823 -0.084 0.000 1.472 435 V HN 1.084 nan 8.190 nan 0.000 0.490 436 V N 0.347 120.238 119.914 -0.039 0.000 2.581 436 V HA 0.629 4.766 4.120 0.028 0.000 0.303 436 V C -0.584 175.667 176.094 0.262 0.000 1.041 436 V CA -0.911 61.456 62.300 0.111 0.000 0.907 436 V CB 2.277 34.178 31.823 0.130 0.000 0.994 436 V HN 0.727 nan 8.190 nan 0.000 0.442 437 W N 6.295 127.668 121.300 0.122 0.000 2.433 437 W HA 0.403 5.078 4.660 0.025 0.000 0.288 437 W C 0.489 177.129 176.519 0.201 0.000 0.986 437 W CA -0.757 56.699 57.345 0.185 0.000 1.680 437 W CB 1.835 31.455 29.460 0.267 0.000 1.615 437 W HN 0.789 nan 8.180 nan 0.000 0.416 438 M N 1.854 121.473 119.600 0.032 0.000 2.110 438 M HA -0.346 4.150 4.480 0.028 0.000 0.257 438 M C 1.710 178.016 176.300 0.010 0.000 1.071 438 M CA 2.246 57.540 55.300 -0.010 0.000 1.096 438 M CB -0.575 31.963 32.600 -0.103 0.000 1.300 438 M HN 0.316 nan 8.290 nan 0.000 0.411 439 N N -1.308 117.321 118.700 -0.118 0.000 2.580 439 N HA -0.225 4.531 4.740 0.028 0.000 0.193 439 N C 1.108 176.787 175.510 0.282 0.000 1.075 439 N CA 1.207 54.258 53.050 0.002 0.000 0.921 439 N CB -0.030 38.388 38.487 -0.115 0.000 0.950 439 N HN 0.520 nan 8.380 nan 0.000 0.449 440 W N 0.781 122.210 121.300 0.215 0.000 3.614 440 W HA 0.246 4.928 4.660 0.037 0.000 0.229 440 W C 1.489 178.118 176.519 0.182 0.000 0.916 440 W CA 0.621 58.138 57.345 0.287 0.000 2.162 440 W CB -0.089 29.665 29.460 0.490 0.000 1.061 440 W HN -0.364 nan 8.180 nan 0.000 0.704 441 K N 0.617 120.963 120.400 -0.091 0.000 2.354 441 K HA 0.381 4.717 4.320 0.028 0.000 0.194 441 K C 0.309 176.852 176.600 -0.095 0.000 1.038 441 K CA 0.986 57.043 56.287 -0.384 0.000 1.052 441 K CB 0.343 32.586 32.500 -0.430 0.000 0.861 441 K HN 0.244 nan 8.250 nan 0.000 0.535 442 G N 0.768 109.594 108.800 0.044 0.000 2.784 442 G HA2 -0.210 3.767 3.960 0.028 0.000 0.686 442 G HA3 -0.210 3.767 3.960 0.028 0.000 0.686 442 G C 0.268 175.207 174.900 0.064 0.000 1.156 442 G CA -0.083 45.050 45.100 0.056 0.000 0.757 442 G HN -0.069 nan 8.290 nan 0.000 0.642 443 S N -0.275 115.384 115.700 -0.068 0.000 2.547 443 S HA -0.087 4.400 4.470 0.028 0.000 0.255 443 S C 1.028 175.229 174.600 -0.665 0.000 0.977 443 S CA 2.259 60.254 58.200 -0.342 0.000 0.960 443 S CB -0.325 62.584 63.200 -0.486 0.000 0.746 443 S HN 0.593 nan 8.310 nan 0.000 0.532 444 W N -0.463 120.923 121.300 0.144 0.000 2.190 444 W HA 0.402 5.075 4.660 0.022 0.000 0.337 444 W C -0.616 176.145 176.519 0.404 0.000 0.911 444 W CA -0.815 56.605 57.345 0.125 0.000 1.925 444 W CB 0.429 29.828 29.460 -0.103 0.000 1.134 444 W HN 0.121 nan 8.180 nan 0.000 0.536 445 Y N 1.355 121.845 120.300 0.315 0.000 2.338 445 Y HA 0.461 5.015 4.550 0.008 0.000 0.328 445 Y C 0.039 175.984 175.900 0.075 0.000 0.965 445 Y CA -1.326 56.865 58.100 0.152 0.000 1.208 445 Y CB 1.570 40.045 38.460 0.024 0.000 1.132 445 Y HN -0.233 nan 8.280 nan 0.000 0.469 446 S N 8.218 123.739 115.700 -0.298 0.000 3.158 446 S HA 0.366 4.853 4.470 0.028 0.000 0.215 446 S C 0.154 174.691 174.600 -0.105 0.000 1.359 446 S CA -0.848 57.182 58.200 -0.284 0.000 0.974 446 S CB -0.757 62.132 63.200 -0.519 0.000 1.336 446 S HN 0.699 nan 8.310 nan 0.000 0.488 447 M N 1.511 121.093 119.600 -0.031 0.000 2.162 447 M HA -0.025 4.472 4.480 0.028 0.000 0.286 447 M C 1.592 177.779 176.300 -0.187 0.000 1.006 447 M CA 0.228 55.547 55.300 0.030 0.000 1.047 447 M CB -0.066 32.551 32.600 0.028 0.000 1.341 447 M HN 0.400 nan 8.290 nan 0.000 0.407 448 R N 1.281 121.240 120.500 -0.902 0.000 2.052 448 R HA 0.138 4.495 4.340 0.028 0.000 0.224 448 R C -0.021 176.022 176.300 -0.429 0.000 1.165 448 R CA 1.714 57.079 56.100 -1.225 0.000 0.939 448 R CB 0.176 29.513 30.300 -1.604 0.000 0.834 448 R HN 0.690 nan 8.270 nan 0.000 0.435 449 K N -0.302 119.892 120.400 -0.344 0.000 2.316 449 K HA 0.408 4.745 4.320 0.028 0.000 0.251 449 K C -1.071 175.431 176.600 -0.163 0.000 0.934 449 K CA -0.483 55.679 56.287 -0.207 0.000 0.802 449 K CB 2.373 34.747 32.500 -0.211 0.000 1.171 449 K HN 0.073 nan 8.250 nan 0.000 0.426 450 M N 2.522 122.037 119.600 -0.142 0.000 2.215 450 M HA 0.167 4.664 4.480 0.028 0.000 0.251 450 M C -1.511 174.710 176.300 -0.133 0.000 0.987 450 M CA -0.317 54.893 55.300 -0.149 0.000 1.025 450 M CB 1.552 34.070 32.600 -0.137 0.000 2.064 450 M HN 0.758 nan 8.290 nan 0.000 0.473 451 S N 4.265 119.878 115.700 -0.145 0.000 2.578 451 S HA 0.837 5.324 4.470 0.028 0.000 0.301 451 S C -0.596 173.934 174.600 -0.116 0.000 1.091 451 S CA -0.948 57.182 58.200 -0.117 0.000 1.032 451 S CB 1.927 65.049 63.200 -0.130 0.000 1.064 451 S HN 0.791 nan 8.310 nan 0.000 0.508 452 M N 2.762 122.326 119.600 -0.060 0.000 2.006 452 M HA 0.355 4.852 4.480 0.028 0.000 0.314 452 M C -0.661 175.616 176.300 -0.039 0.000 0.926 452 M CA -0.402 54.871 55.300 -0.045 0.000 0.906 452 M CB 1.268 33.920 32.600 0.087 0.000 1.422 452 M HN 0.673 nan 8.290 nan 0.000 0.397 453 K N 4.646 125.002 120.400 -0.074 0.000 2.274 453 K HA 0.765 5.101 4.320 0.028 0.000 0.262 453 K C -0.728 175.997 176.600 0.209 0.000 0.961 453 K CA -0.645 55.678 56.287 0.060 0.000 0.833 453 K CB 1.881 34.411 32.500 0.050 0.000 1.102 453 K HN 0.766 nan 8.250 nan 0.000 0.436 454 I N -1.018 119.776 120.570 0.374 0.000 3.474 454 I HA 0.659 4.846 4.170 0.028 0.000 0.294 454 I C -0.624 175.808 176.117 0.526 0.000 1.185 454 I CA -1.377 60.246 61.300 0.538 0.000 1.003 454 I CB 1.905 40.180 38.000 0.458 0.000 1.327 454 I HN 0.811 nan 8.210 nan 0.000 0.541 455 R N 1.306 122.020 120.500 0.357 0.000 2.664 455 R HA 0.486 4.842 4.340 0.028 0.000 0.266 455 R C -3.002 173.353 176.300 0.092 0.000 1.046 455 R CA -1.137 54.986 56.100 0.038 0.000 0.885 455 R CB 2.588 32.601 30.300 -0.478 0.000 1.254 455 R HN 0.485 nan 8.270 nan 0.000 0.465 456 P HA 0.217 nan 4.420 nan 0.000 0.302 456 P C -0.404 177.005 177.300 0.181 0.000 1.301 456 P CA 0.164 63.316 63.100 0.085 0.000 0.745 456 P CB 0.327 32.058 31.700 0.051 0.000 1.331 457 F N 0.000 119.940 119.950 -0.017 0.000 2.286 457 F HA 0.000 4.543 4.527 0.027 0.000 0.279 457 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 457 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 457 F HN 0.000 nan 8.300 nan 0.000 0.574