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 2jii_1_B DATA FIRST_RESID 137 DATA SEQUENCE TENLYFQSMT TSLEALPTGT VLTDKSGRQW KLKSFQTRDN QGILYEAAPT DATA SEQUENCE SXXXXXXXXX XQKFSLKLDA KDGRLFNEQN FFQRAAKPLQ VNKWKKLYST DATA SEQUENCE PLLAIPTCMG FGVHQDKYRF LVLPSLGRSL QSALDVSPKH VLSERSVLQV DATA SEQUENCE ACRLLDALEF LHENEYVHGN VTAENIFVDP EDQSQVTLAG YGFAFRYCPS DATA SEQUENCE GKHVAYVEGS RSPHEGDLEF ISMDLHKGCG PSRRSDLQSL GYCMLKWLYG DATA SEQUENCE FLPWTNCLPN TEDIMKQKQK FVDKPGPFVG PCGHWIRPSE TLQKYLKVVM DATA SEQUENCE ALTYEEKPPY AMLRNNLEAL LQDLRVSPYD PIGLPM 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 137 T HA 0.000 nan 4.350 nan 0.000 0.228 137 T C 0.000 174.789 174.700 0.148 0.000 1.109 137 T CA 0.000 62.182 62.100 0.137 0.000 1.349 137 T CB 0.000 68.927 68.868 0.097 0.000 0.612 138 E N 1.357 121.655 120.200 0.164 0.000 2.204 138 E HA -0.070 4.280 4.350 0.000 0.000 0.195 138 E C 1.747 178.557 176.600 0.351 0.000 0.990 138 E CA 1.850 58.378 56.400 0.212 0.000 0.821 138 E CB -1.115 28.739 29.700 0.257 0.000 0.750 138 E HN 0.763 nan 8.360 nan 0.000 0.477 139 N N -0.390 118.514 118.700 0.340 0.000 2.223 139 N HA -0.111 4.629 4.740 0.000 0.000 0.185 139 N C 2.302 177.992 175.510 0.300 0.000 1.016 139 N CA 1.381 54.662 53.050 0.386 0.000 0.863 139 N CB -0.375 38.317 38.487 0.341 0.000 0.983 139 N HN 0.479 nan 8.380 nan 0.000 0.429 140 L N 0.269 121.621 121.223 0.215 0.000 2.056 140 L HA -0.140 4.200 4.340 0.000 0.000 0.207 140 L C 2.375 179.314 176.870 0.115 0.000 1.078 140 L CA 1.865 56.794 54.840 0.147 0.000 0.749 140 L CB -2.063 40.064 42.059 0.115 0.000 0.901 140 L HN 0.376 nan 8.230 nan 0.000 0.433 141 Y N -0.513 119.777 120.300 -0.016 0.000 2.114 141 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 141 Y C 2.345 178.154 175.900 -0.151 0.000 1.143 141 Y CA 2.328 60.339 58.100 -0.149 0.000 1.135 141 Y CB -0.427 37.834 38.460 -0.331 0.000 0.980 141 Y HN 0.321 nan 8.280 nan 0.000 0.499 142 F N 0.719 120.710 119.950 0.069 0.000 2.186 142 F HA -0.208 4.319 4.527 0.000 0.000 0.299 142 F C 2.510 178.284 175.800 -0.044 0.000 1.090 142 F CA 1.762 59.751 58.000 -0.017 0.000 1.307 142 F CB -0.908 38.155 39.000 0.104 0.000 1.019 142 F HN 0.130 nan 8.300 nan 0.000 0.489 143 Q N -0.644 119.271 119.800 0.193 0.000 2.030 143 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 143 Q C 2.511 178.534 176.000 0.038 0.000 0.986 143 Q CA 1.947 57.829 55.803 0.132 0.000 0.843 143 Q CB -0.643 28.181 28.738 0.143 0.000 0.904 143 Q HN 0.308 nan 8.270 nan 0.000 0.420 144 S N 0.398 116.079 115.700 -0.032 0.000 2.359 144 S HA -0.180 4.290 4.470 0.000 0.000 0.224 144 S C 1.898 176.422 174.600 -0.128 0.000 1.035 144 S CA 1.301 59.457 58.200 -0.073 0.000 1.018 144 S CB -0.221 62.924 63.200 -0.091 0.000 0.876 144 S HN 0.383 nan 8.310 nan 0.000 0.448 145 M N 0.618 120.050 119.600 -0.280 0.000 2.149 145 M HA -0.139 4.341 4.480 0.000 0.000 0.261 145 M C 1.920 178.174 176.300 -0.076 0.000 1.064 145 M CA 1.936 57.074 55.300 -0.269 0.000 1.102 145 M CB -0.769 31.527 32.600 -0.507 0.000 1.369 145 M HN 0.328 nan 8.290 nan 0.000 0.408 146 T N 0.255 114.806 114.554 -0.005 0.000 2.777 146 T HA -0.109 4.241 4.350 0.000 0.000 0.266 146 T C 1.730 176.472 174.700 0.069 0.000 1.040 146 T CA 2.105 64.247 62.100 0.070 0.000 1.141 146 T CB -0.623 68.312 68.868 0.113 0.000 0.868 146 T HN 0.682 nan 8.240 nan 0.000 0.444 147 T N 0.251 114.834 114.554 0.048 0.000 2.915 147 T HA -0.020 4.330 4.350 0.000 0.000 0.269 147 T C 2.055 176.775 174.700 0.033 0.000 1.071 147 T CA 1.223 63.352 62.100 0.048 0.000 1.132 147 T CB -0.404 68.489 68.868 0.042 0.000 0.878 147 T HN 0.225 nan 8.240 nan 0.000 0.479 148 S N 0.808 116.515 115.700 0.011 0.000 2.558 148 S HA 0.316 4.786 4.470 0.000 0.000 0.217 148 S C 0.474 175.087 174.600 0.022 0.000 0.975 148 S CA -0.491 57.713 58.200 0.005 0.000 0.912 148 S CB -0.397 62.791 63.200 -0.020 0.000 0.776 148 S HN 0.448 nan 8.310 nan 0.000 0.526 149 L N 3.051 124.302 121.223 0.046 0.000 2.453 149 L HA 0.177 4.517 4.340 0.000 0.000 0.272 149 L C 0.368 177.308 176.870 0.116 0.000 1.182 149 L CA 0.107 54.997 54.840 0.082 0.000 0.858 149 L CB 0.301 42.438 42.059 0.131 0.000 1.120 149 L HN 0.081 nan 8.230 nan 0.000 0.474 150 E N 3.726 124.009 120.200 0.139 0.000 2.324 150 E HA 0.391 4.741 4.350 0.000 0.000 0.271 150 E C -0.630 176.114 176.600 0.240 0.000 1.028 150 E CA -0.433 56.058 56.400 0.152 0.000 0.890 150 E CB 0.818 30.605 29.700 0.146 0.000 1.004 150 E HN 0.818 nan 8.360 nan 0.000 0.431 151 A N 5.028 127.928 122.820 0.133 0.000 2.388 151 A HA 0.261 4.581 4.320 0.000 0.000 0.257 151 A C -0.076 177.568 177.584 0.099 0.000 1.095 151 A CA -0.435 51.683 52.037 0.136 0.000 0.791 151 A CB 0.344 19.350 19.000 0.010 0.000 1.029 151 A HN 0.726 nan 8.150 nan 0.000 0.489 152 L N 3.630 124.871 121.223 0.030 0.000 2.426 152 L HA 0.269 4.609 4.340 0.000 0.000 0.271 152 L C -1.638 175.224 176.870 -0.013 0.000 1.169 152 L CA -1.503 53.272 54.840 -0.108 0.000 0.836 152 L CB 0.623 42.435 42.059 -0.412 0.000 1.112 152 L HN 0.556 nan 8.230 nan 0.000 0.465 153 P HA 0.086 nan 4.420 nan 0.000 0.274 153 P C -0.481 176.810 177.300 -0.014 0.000 1.231 153 P CA -0.491 62.614 63.100 0.008 0.000 0.790 153 P CB 0.569 32.268 31.700 -0.002 0.000 0.951 154 T N -1.947 112.642 114.554 0.059 0.000 2.932 154 T HA 0.346 4.696 4.350 0.000 0.000 0.312 154 T C 1.254 175.946 174.700 -0.014 0.000 1.071 154 T CA 0.584 62.711 62.100 0.045 0.000 1.128 154 T CB -0.169 68.768 68.868 0.115 0.000 0.984 154 T HN 0.866 nan 8.240 nan 0.000 0.549 155 G N 1.867 110.641 108.800 -0.043 0.000 2.234 155 G HA2 -0.248 3.712 3.960 0.000 0.000 0.235 155 G HA3 -0.248 3.712 3.960 0.000 0.000 0.235 155 G C 0.330 175.176 174.900 -0.091 0.000 0.997 155 G CA 0.003 45.073 45.100 -0.051 0.000 0.623 155 G HN 1.111 nan 8.290 nan 0.000 0.514 156 T N 1.365 115.831 114.554 -0.147 0.000 2.934 156 T HA 0.404 4.754 4.350 0.000 0.000 0.306 156 T C 0.439 175.003 174.700 -0.227 0.000 1.042 156 T CA 0.487 62.469 62.100 -0.197 0.000 1.145 156 T CB 2.005 70.683 68.868 -0.317 0.000 0.982 156 T HN 0.576 nan 8.240 nan 0.000 0.544 157 V N 5.256 125.069 119.914 -0.168 0.000 2.370 157 V HA 0.400 4.520 4.120 0.000 0.000 0.283 157 V C -0.164 175.822 176.094 -0.179 0.000 1.023 157 V CA -0.771 61.438 62.300 -0.151 0.000 0.857 157 V CB 1.140 32.915 31.823 -0.080 0.000 0.985 157 V HN 0.594 nan 8.190 nan 0.000 0.443 158 L N 4.094 125.150 121.223 -0.278 0.000 2.331 158 L HA 0.652 4.992 4.340 0.000 0.000 0.275 158 L C 0.405 177.256 176.870 -0.031 0.000 1.022 158 L CA 0.101 54.736 54.840 -0.341 0.000 0.812 158 L CB 2.111 43.555 42.059 -1.025 0.000 1.257 158 L HN 0.589 nan 8.230 nan 0.000 0.435 159 T N 0.661 115.313 114.554 0.163 0.000 2.770 159 T HA 0.422 4.772 4.350 0.000 0.000 0.283 159 T C -0.529 174.425 174.700 0.425 0.000 0.988 159 T CA -0.809 61.431 62.100 0.232 0.000 0.957 159 T CB 0.979 69.924 68.868 0.128 0.000 0.930 159 T HN 0.651 nan 8.240 nan 0.000 0.443 160 D N 1.995 122.663 120.400 0.447 0.000 2.433 160 D HA 0.225 4.865 4.640 0.000 0.000 0.255 160 D C 1.159 177.439 176.300 -0.033 0.000 1.226 160 D CA -0.754 53.387 54.000 0.234 0.000 1.015 160 D CB 0.785 41.718 40.800 0.223 0.000 1.091 160 D HN 0.018 nan 8.370 nan 0.000 0.527 161 K N -0.517 119.701 120.400 -0.304 0.000 2.280 161 K HA -0.077 4.243 4.320 0.000 0.000 0.202 161 K C 1.702 178.208 176.600 -0.156 0.000 1.047 161 K CA 1.111 57.223 56.287 -0.292 0.000 0.942 161 K CB -0.525 31.642 32.500 -0.555 0.000 0.739 161 K HN 0.593 nan 8.250 nan 0.000 0.457 162 S N -0.903 114.728 115.700 -0.115 0.000 2.593 162 S HA 0.141 4.611 4.470 0.000 0.000 0.217 162 S C 1.340 175.921 174.600 -0.032 0.000 0.966 162 S CA 0.600 58.768 58.200 -0.052 0.000 0.914 162 S CB 0.134 63.319 63.200 -0.026 0.000 0.776 162 S HN 0.386 nan 8.310 nan 0.000 0.523 163 G N 1.413 110.201 108.800 -0.020 0.000 2.176 163 G HA2 -0.314 3.646 3.960 0.000 0.000 0.253 163 G HA3 -0.314 3.646 3.960 0.000 0.000 0.253 163 G C 0.116 174.994 174.900 -0.038 0.000 0.979 163 G CA 0.141 45.230 45.100 -0.017 0.000 0.641 163 G HN 0.756 nan 8.290 nan 0.000 0.530 164 R N 0.798 121.273 120.500 -0.043 0.000 2.543 164 R HA 0.441 4.781 4.340 0.000 0.000 0.277 164 R C 0.129 176.315 176.300 -0.191 0.000 1.074 164 R CA 0.042 56.042 56.100 -0.167 0.000 1.076 164 R CB 0.244 30.413 30.300 -0.217 0.000 0.993 164 R HN 0.436 nan 8.270 nan 0.000 0.459 165 Q N 3.099 122.680 119.800 -0.365 0.000 2.256 165 Q HA 0.240 4.580 4.340 0.000 0.000 0.257 165 Q C -1.477 174.195 176.000 -0.547 0.000 0.936 165 Q CA -0.353 55.281 55.803 -0.282 0.000 0.903 165 Q CB 1.786 30.413 28.738 -0.185 0.000 1.263 165 Q HN 0.520 nan 8.270 nan 0.000 0.440 166 W N 1.865 123.065 121.300 -0.167 0.000 2.739 166 W HA 0.413 5.073 4.660 0.000 0.000 0.331 166 W C -0.352 176.027 176.519 -0.234 0.000 1.049 166 W CA -0.711 56.512 57.345 -0.203 0.000 1.234 166 W CB 1.478 30.800 29.460 -0.230 0.000 1.404 166 W HN 0.352 nan 8.180 nan 0.000 0.477 167 K N 3.397 123.816 120.400 0.032 0.000 2.235 167 K HA 0.540 4.860 4.320 0.000 0.000 0.266 167 K C -0.655 175.923 176.600 -0.037 0.000 0.980 167 K CA -0.490 55.770 56.287 -0.044 0.000 0.849 167 K CB 0.782 33.257 32.500 -0.041 0.000 1.098 167 K HN 0.557 nan 8.250 nan 0.000 0.445 168 L N 4.206 125.346 121.223 -0.138 0.000 2.418 168 L HA 0.073 4.413 4.340 0.000 0.000 0.274 168 L C 0.969 177.837 176.870 -0.003 0.000 1.135 168 L CA -0.265 54.491 54.840 -0.141 0.000 0.870 168 L CB 0.749 42.569 42.059 -0.399 0.000 1.154 168 L HN 0.694 nan 8.230 nan 0.000 0.462 169 K N 0.938 121.384 120.400 0.076 0.000 2.214 169 K HA 0.127 4.447 4.320 0.000 0.000 0.201 169 K C 0.525 177.196 176.600 0.118 0.000 1.049 169 K CA 0.738 57.077 56.287 0.086 0.000 0.978 169 K CB 0.731 33.285 32.500 0.090 0.000 0.842 169 K HN 0.870 nan 8.250 nan 0.000 0.474 170 S N -0.268 115.538 115.700 0.178 0.000 2.535 170 S HA 0.521 4.991 4.470 0.000 0.000 0.272 170 S C -0.923 173.825 174.600 0.247 0.000 1.149 170 S CA -1.000 57.313 58.200 0.189 0.000 0.888 170 S CB 0.633 63.892 63.200 0.098 0.000 1.110 170 S HN 0.264 nan 8.310 nan 0.000 0.463 171 F N 2.930 122.927 119.950 0.079 0.000 2.538 171 F HA 0.371 4.898 4.527 0.000 0.000 0.371 171 F C 1.174 176.894 175.800 -0.133 0.000 1.087 171 F CA 0.309 58.206 58.000 -0.172 0.000 1.250 171 F CB 0.725 39.633 39.000 -0.153 0.000 1.110 171 F HN 0.850 nan 8.300 nan 0.000 0.570 172 Q N 2.372 121.571 119.800 -1.001 0.000 2.527 172 Q HA 0.221 4.561 4.340 0.000 0.000 0.194 172 Q C -0.159 175.164 176.000 -1.129 0.000 0.963 172 Q CA 0.785 56.122 55.803 -0.778 0.000 0.861 172 Q CB 0.415 28.912 28.738 -0.402 0.000 1.051 172 Q HN 0.763 nan 8.270 nan 0.000 0.605 173 T N -0.638 113.296 114.554 -1.034 0.000 2.868 173 T HA 0.664 5.014 4.350 0.000 0.000 0.306 173 T C -1.282 173.270 174.700 -0.246 0.000 1.224 173 T CA -1.161 60.597 62.100 -0.569 0.000 1.012 173 T CB 2.289 71.029 68.868 -0.213 0.000 1.221 173 T HN 0.338 nan 8.240 nan 0.000 0.499 174 R N 0.561 121.114 120.500 0.089 0.000 2.725 174 R HA 0.861 5.201 4.340 0.000 0.000 0.277 174 R C -1.586 174.787 176.300 0.122 0.000 0.987 174 R CA -0.845 55.355 56.100 0.166 0.000 0.901 174 R CB 1.739 32.205 30.300 0.277 0.000 1.207 174 R HN 0.795 nan 8.270 nan 0.000 0.463 175 D N 0.716 121.185 120.400 0.114 0.000 3.009 175 D HA 0.162 4.802 4.640 0.000 0.000 0.318 175 D C -0.013 176.356 176.300 0.116 0.000 1.273 175 D CA -0.846 53.217 54.000 0.105 0.000 1.001 175 D CB -0.031 40.826 40.800 0.094 0.000 1.411 175 D HN 0.379 nan 8.370 nan 0.000 0.577 176 N N -0.704 118.067 118.700 0.118 0.000 2.322 176 N HA -0.152 4.588 4.740 0.000 0.000 0.189 176 N C 0.714 176.317 175.510 0.154 0.000 1.012 176 N CA 1.295 54.426 53.050 0.134 0.000 0.880 176 N CB -0.142 38.435 38.487 0.150 0.000 0.967 176 N HN 0.461 nan 8.380 nan 0.000 0.439 177 Q N -1.184 118.710 119.800 0.155 0.000 2.171 177 Q HA 0.402 4.742 4.340 0.000 0.000 0.218 177 Q C 0.361 176.449 176.000 0.146 0.000 0.822 177 Q CA -0.057 55.840 55.803 0.157 0.000 0.987 177 Q CB 1.420 30.267 28.738 0.183 0.000 1.144 177 Q HN 0.262 nan 8.270 nan 0.000 0.494 178 G N 0.805 109.692 108.800 0.147 0.000 2.369 178 G HA2 0.100 4.060 3.960 0.000 0.000 0.295 178 G HA3 0.100 4.060 3.960 0.000 0.000 0.295 178 G C -1.748 173.243 174.900 0.151 0.000 1.298 178 G CA -1.116 44.079 45.100 0.158 0.000 0.940 178 G HN 0.067 nan 8.290 nan 0.000 0.536 179 I N 0.745 121.418 120.570 0.171 0.000 2.362 179 I HA 0.471 4.641 4.170 0.000 0.000 0.289 179 I C 0.035 176.184 176.117 0.053 0.000 0.994 179 I CA -0.635 60.746 61.300 0.135 0.000 1.158 179 I CB 1.605 39.724 38.000 0.199 0.000 1.315 179 I HN 0.286 nan 8.210 nan 0.000 0.451 180 L N 6.760 127.921 121.223 -0.104 0.000 2.289 180 L HA 0.480 4.821 4.340 0.000 0.000 0.285 180 L C -1.091 175.581 176.870 -0.330 0.000 1.049 180 L CA -0.476 54.288 54.840 -0.128 0.000 0.804 180 L CB 1.044 43.032 42.059 -0.118 0.000 1.195 180 L HN 0.455 nan 8.230 nan 0.000 0.428 181 Y N 0.906 121.185 120.300 -0.034 0.000 2.536 181 Y HA 0.278 4.828 4.550 0.000 0.000 0.347 181 Y C 0.081 175.962 175.900 -0.033 0.000 1.000 181 Y CA -0.815 57.271 58.100 -0.024 0.000 1.051 181 Y CB 1.784 40.245 38.460 0.001 0.000 1.259 181 Y HN 0.466 nan 8.280 nan 0.000 0.468 182 E N 1.719 122.004 120.200 0.142 0.000 2.316 182 E HA 0.572 4.922 4.350 0.000 0.000 0.275 182 E C -1.138 175.560 176.600 0.164 0.000 1.029 182 E CA -0.219 56.253 56.400 0.121 0.000 0.871 182 E CB 0.622 30.370 29.700 0.080 0.000 1.022 182 E HN 0.703 nan 8.360 nan 0.000 0.418 183 A N 3.056 125.985 122.820 0.183 0.000 2.413 183 A HA 0.820 5.140 4.320 0.000 0.000 0.307 183 A C -1.326 176.466 177.584 0.345 0.000 1.087 183 A CA -0.244 51.912 52.037 0.199 0.000 0.750 183 A CB 1.910 20.982 19.000 0.121 0.000 1.296 183 A HN 0.657 nan 8.150 nan 0.000 0.423 184 A N 1.716 124.718 122.820 0.303 0.000 2.435 184 A HA 0.911 5.231 4.320 0.000 0.000 0.304 184 A C -3.068 174.579 177.584 0.105 0.000 1.064 184 A CA -1.822 50.390 52.037 0.292 0.000 0.727 184 A CB 1.319 20.422 19.000 0.171 0.000 1.284 184 A HN 0.561 nan 8.150 nan 0.000 0.415 185 P HA 0.127 nan 4.420 nan 0.000 0.271 185 P C 0.904 178.017 177.300 -0.311 0.000 1.218 185 P CA 0.278 63.001 63.100 -0.629 0.000 0.780 185 P CB 0.857 32.046 31.700 -0.852 0.000 0.901 186 T N -1.442 112.919 114.554 -0.321 0.000 3.014 186 T HA 0.022 4.372 4.350 0.000 0.000 0.263 186 T C 0.803 175.401 174.700 -0.169 0.000 1.078 186 T CA 0.408 62.395 62.100 -0.188 0.000 1.135 186 T CB -0.614 68.156 68.868 -0.163 0.000 0.895 186 T HN 0.514 nan 8.240 nan 0.000 0.480 199 K N 0.345 120.494 120.400 -0.417 0.000 2.156 199 K HA 0.857 5.177 4.320 0.000 0.000 0.254 199 K C -0.853 175.369 176.600 -0.629 0.000 0.950 199 K CA -0.307 55.799 56.287 -0.301 0.000 0.849 199 K CB 1.091 33.512 32.500 -0.132 0.000 1.100 199 K HN 0.612 nan 8.250 nan 0.000 0.434 200 F N -0.185 119.799 119.950 0.056 0.000 2.588 200 F HA 0.531 5.058 4.527 0.000 0.000 0.314 200 F C 0.402 176.181 175.800 -0.035 0.000 1.069 200 F CA -0.833 57.176 58.000 0.016 0.000 0.931 200 F CB 2.966 42.008 39.000 0.070 0.000 1.260 200 F HN 0.386 nan 8.300 nan 0.000 0.465 201 S N 2.564 118.315 115.700 0.085 0.000 2.442 201 S HA 0.594 5.064 4.470 0.000 0.000 0.297 201 S C -0.917 173.665 174.600 -0.030 0.000 1.131 201 S CA -0.549 57.647 58.200 -0.006 0.000 1.092 201 S CB 0.932 64.067 63.200 -0.107 0.000 0.998 201 S HN 0.544 nan 8.310 nan 0.000 0.478 202 L N 4.091 125.319 121.223 0.009 0.000 2.333 202 L HA 0.573 4.913 4.340 0.000 0.000 0.280 202 L C -0.514 176.422 176.870 0.110 0.000 1.004 202 L CA -0.565 54.274 54.840 -0.002 0.000 0.820 202 L CB 1.098 43.118 42.059 -0.066 0.000 1.247 202 L HN 0.479 nan 8.230 nan 0.000 0.416 203 K N 4.697 125.157 120.400 0.100 0.000 2.213 203 K HA 0.512 4.832 4.320 0.000 0.000 0.270 203 K C -1.475 175.258 176.600 0.221 0.000 1.002 203 K CA -0.653 55.722 56.287 0.148 0.000 0.868 203 K CB 1.511 34.071 32.500 0.100 0.000 1.093 203 K HN 0.546 nan 8.250 nan 0.000 0.454 204 L N 3.589 124.972 121.223 0.267 0.000 2.341 204 L HA 0.543 4.883 4.340 0.000 0.000 0.278 204 L C -1.234 175.816 176.870 0.301 0.000 1.005 204 L CA 0.033 55.050 54.840 0.294 0.000 0.818 204 L CB 1.689 43.920 42.059 0.286 0.000 1.259 204 L HN 0.796 nan 8.230 nan 0.000 0.418 205 D N 2.668 123.269 120.400 0.335 0.000 2.643 205 D HA 0.646 5.286 4.640 0.000 0.000 0.283 205 D C -1.047 175.438 176.300 0.310 0.000 1.242 205 D CA -0.033 54.143 54.000 0.292 0.000 0.863 205 D CB 2.106 43.033 40.800 0.212 0.000 1.382 205 D HN 0.779 nan 8.370 nan 0.000 0.444 206 A N 1.242 124.188 122.820 0.211 0.000 2.531 206 A HA 0.135 4.455 4.320 0.000 0.000 0.236 206 A C 1.354 179.037 177.584 0.165 0.000 1.062 206 A CA 0.293 52.409 52.037 0.132 0.000 0.760 206 A CB 0.220 19.286 19.000 0.110 0.000 0.995 206 A HN 0.614 nan 8.150 nan 0.000 0.501 207 K N 0.328 120.803 120.400 0.124 0.000 2.063 207 K HA -0.163 4.157 4.320 0.000 0.000 0.208 207 K C 0.043 176.737 176.600 0.156 0.000 1.048 207 K CA 1.928 58.307 56.287 0.154 0.000 0.928 207 K CB -0.017 32.549 32.500 0.111 0.000 0.713 207 K HN 0.768 nan 8.250 nan 0.000 0.442 208 D N 0.257 120.739 120.400 0.136 0.000 2.342 208 D HA 0.079 4.719 4.640 0.000 0.000 0.221 208 D C 0.642 177.102 176.300 0.265 0.000 1.101 208 D CA 0.160 54.242 54.000 0.136 0.000 0.837 208 D CB 0.521 41.390 40.800 0.115 0.000 0.938 208 D HN 0.328 nan 8.370 nan 0.000 0.508 209 G N 0.011 108.963 108.800 0.253 0.000 2.494 209 G HA2 0.063 4.023 3.960 0.000 0.000 0.270 209 G HA3 0.063 4.023 3.960 0.000 0.000 0.270 209 G C 0.969 175.842 174.900 -0.045 0.000 1.423 209 G CA -0.505 44.718 45.100 0.206 0.000 1.055 209 G HN -0.010 nan 8.290 nan 0.000 0.536 210 R N -1.200 119.170 120.500 -0.217 0.000 2.237 210 R HA -0.006 4.334 4.340 0.000 0.000 0.219 210 R C 2.244 178.506 176.300 -0.063 0.000 1.080 210 R CA 0.060 55.998 56.100 -0.271 0.000 0.995 210 R CB -0.275 29.759 30.300 -0.445 0.000 0.875 210 R HN 0.270 nan 8.270 nan 0.000 0.462 211 L N 0.248 121.497 121.223 0.043 0.000 2.362 211 L HA -0.095 4.245 4.340 0.000 0.000 0.219 211 L C 1.657 178.595 176.870 0.115 0.000 1.134 211 L CA 1.234 56.130 54.840 0.093 0.000 0.807 211 L CB -0.469 41.670 42.059 0.133 0.000 0.927 211 L HN 0.059 nan 8.230 nan 0.000 0.447 212 F N 0.268 120.229 119.950 0.018 0.000 2.102 212 F HA -0.262 4.265 4.527 0.000 0.000 0.298 212 F C 2.354 178.165 175.800 0.018 0.000 1.105 212 F CA 2.083 60.100 58.000 0.029 0.000 1.239 212 F CB -0.393 38.624 39.000 0.029 0.000 0.991 212 F HN 0.295 nan 8.300 nan 0.000 0.474 213 N N 0.346 119.052 118.700 0.009 0.000 2.084 213 N HA -0.248 4.492 4.740 0.000 0.000 0.190 213 N C 1.943 177.419 175.510 -0.057 0.000 1.030 213 N CA 1.715 54.726 53.050 -0.065 0.000 0.849 213 N CB -0.427 38.070 38.487 0.017 0.000 1.012 213 N HN 0.574 nan 8.380 nan 0.000 0.423 214 E N -0.033 120.168 120.200 0.001 0.000 2.085 214 E HA -0.247 4.103 4.350 0.000 0.000 0.194 214 E C 1.913 178.600 176.600 0.146 0.000 0.994 214 E CA 1.176 57.645 56.400 0.115 0.000 0.801 214 E CB -0.076 29.731 29.700 0.179 0.000 0.743 214 E HN 0.508 nan 8.360 nan 0.000 0.453 215 Q N -0.122 119.664 119.800 -0.023 0.000 2.124 215 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 215 Q C 2.015 177.809 176.000 -0.343 0.000 0.977 215 Q CA 1.393 57.066 55.803 -0.216 0.000 0.850 215 Q CB -0.041 28.568 28.738 -0.215 0.000 0.901 215 Q HN 0.277 nan 8.270 nan 0.000 0.429 216 N N 0.302 118.804 118.700 -0.330 0.000 2.142 216 N HA -0.151 4.589 4.740 0.000 0.000 0.186 216 N C 1.405 176.752 175.510 -0.270 0.000 1.023 216 N CA 0.903 53.761 53.050 -0.321 0.000 0.852 216 N CB -0.443 37.840 38.487 -0.340 0.000 0.998 216 N HN 0.216 nan 8.380 nan 0.000 0.424 217 F N 0.849 120.583 119.950 -0.361 0.000 2.095 217 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 217 F C 1.924 177.329 175.800 -0.659 0.000 1.104 217 F CA 1.308 58.929 58.000 -0.630 0.000 1.232 217 F CB -0.625 37.968 39.000 -0.678 0.000 0.987 217 F HN -0.111 nan 8.300 nan 0.000 0.475 218 F N 0.871 120.330 119.950 -0.818 0.000 2.134 218 F HA -0.190 4.337 4.527 0.000 0.000 0.299 218 F C 2.803 178.194 175.800 -0.681 0.000 1.097 218 F CA 2.043 59.545 58.000 -0.830 0.000 1.264 218 F CB -1.100 37.595 39.000 -0.509 0.000 1.001 218 F HN 0.102 nan 8.300 nan 0.000 0.479 219 Q N -0.059 119.490 119.800 -0.419 0.000 2.170 219 Q HA -0.208 4.132 4.340 0.000 0.000 0.203 219 Q C 2.353 178.181 176.000 -0.285 0.000 0.976 219 Q CA 1.562 57.172 55.803 -0.322 0.000 0.858 219 Q CB 0.011 28.578 28.738 -0.286 0.000 0.907 219 Q HN 0.317 nan 8.270 nan 0.000 0.433 220 R N -1.635 118.641 120.500 -0.375 0.000 2.105 220 R HA 0.130 4.470 4.340 0.000 0.000 0.214 220 R C 1.353 177.457 176.300 -0.326 0.000 1.091 220 R CA 1.061 56.997 56.100 -0.273 0.000 1.007 220 R CB 0.165 30.364 30.300 -0.168 0.000 0.912 220 R HN 0.223 nan 8.270 nan 0.000 0.450 221 A N -1.170 121.269 122.820 -0.635 0.000 2.312 221 A HA 0.421 4.741 4.320 0.000 0.000 0.215 221 A C 0.926 178.203 177.584 -0.512 0.000 1.256 221 A CA 0.337 52.020 52.037 -0.591 0.000 0.966 221 A CB 0.852 19.390 19.000 -0.769 0.000 1.053 221 A HN 0.267 nan 8.150 nan 0.000 0.510 222 A N 0.482 122.889 122.820 -0.687 0.000 2.701 222 A HA 0.423 4.743 4.320 0.000 0.000 0.297 222 A C 0.160 177.649 177.584 -0.159 0.000 1.197 222 A CA -0.408 51.410 52.037 -0.363 0.000 0.963 222 A CB -0.333 18.295 19.000 -0.619 0.000 1.175 222 A HN 0.317 nan 8.150 nan 0.000 0.531 223 K N 0.847 121.166 120.400 -0.133 0.000 2.436 223 K HA 0.168 4.488 4.320 0.000 0.000 0.275 223 K C -1.819 174.776 176.600 -0.008 0.000 0.999 223 K CA -1.354 54.897 56.287 -0.059 0.000 0.980 223 K CB 0.596 33.067 32.500 -0.049 0.000 0.919 223 K HN -0.025 nan 8.250 nan 0.000 0.484 224 P HA -0.246 nan 4.420 nan 0.000 0.217 224 P C 1.190 178.507 177.300 0.028 0.000 1.151 224 P CA 0.922 64.031 63.100 0.014 0.000 0.849 224 P CB 0.113 31.823 31.700 0.018 0.000 0.787 225 L N -0.328 120.912 121.223 0.028 0.000 1.991 225 L HA -0.295 4.045 4.340 0.000 0.000 0.221 225 L C 2.276 179.192 176.870 0.076 0.000 1.079 225 L CA 2.118 56.982 54.840 0.039 0.000 0.778 225 L CB -1.252 40.822 42.059 0.026 0.000 0.893 225 L HN -0.008 nan 8.230 nan 0.000 0.437 226 Q N -1.826 118.037 119.800 0.104 0.000 2.096 226 Q HA -0.093 4.247 4.340 0.000 0.000 0.197 226 Q C 2.165 178.358 176.000 0.322 0.000 0.964 226 Q CA 1.447 57.378 55.803 0.213 0.000 0.838 226 Q CB -0.212 28.648 28.738 0.204 0.000 0.906 226 Q HN 0.432 nan 8.270 nan 0.000 0.444 227 V N 1.841 121.853 119.914 0.163 0.000 2.295 227 V HA -0.247 3.873 4.120 0.000 0.000 0.246 227 V C 1.656 177.775 176.094 0.042 0.000 1.049 227 V CA 1.758 64.025 62.300 -0.056 0.000 1.024 227 V CB -0.490 31.225 31.823 -0.181 0.000 0.648 227 V HN 0.406 nan 8.190 nan 0.000 0.447 228 N N 0.037 118.771 118.700 0.057 0.000 2.270 228 N HA -0.107 4.633 4.740 0.000 0.000 0.181 228 N C 1.806 177.360 175.510 0.072 0.000 1.016 228 N CA 1.011 54.091 53.050 0.050 0.000 0.870 228 N CB -0.239 38.265 38.487 0.028 0.000 0.979 228 N HN 0.497 nan 8.380 nan 0.000 0.431 229 K N -0.093 120.372 120.400 0.109 0.000 2.057 229 K HA -0.138 4.182 4.320 0.000 0.000 0.207 229 K C 1.889 178.553 176.600 0.106 0.000 1.049 229 K CA 0.796 57.138 56.287 0.091 0.000 0.931 229 K CB -0.092 32.477 32.500 0.114 0.000 0.714 229 K HN 0.311 nan 8.250 nan 0.000 0.440 230 W N 2.316 123.657 121.300 0.067 0.000 2.379 230 W HA -0.157 4.503 4.660 0.000 0.000 0.307 230 W C 1.448 178.014 176.519 0.077 0.000 1.200 230 W CA 1.407 58.837 57.345 0.143 0.000 1.297 230 W CB -0.064 29.615 29.460 0.364 0.000 1.140 230 W HN -0.011 nan 8.180 nan 0.000 0.507 231 K N 0.466 121.033 120.400 0.280 0.000 2.044 231 K HA -0.237 4.083 4.320 0.000 0.000 0.210 231 K C 2.447 179.047 176.600 0.001 0.000 1.049 231 K CA 2.829 59.191 56.287 0.125 0.000 0.927 231 K CB -0.479 32.055 32.500 0.057 0.000 0.713 231 K HN 0.073 nan 8.250 nan 0.000 0.443 232 K N 1.195 121.575 120.400 -0.032 0.000 2.025 232 K HA -0.094 4.227 4.320 0.000 0.000 0.207 232 K C 1.965 178.458 176.600 -0.178 0.000 1.049 232 K CA 1.518 57.755 56.287 -0.083 0.000 0.933 232 K CB -1.005 31.456 32.500 -0.065 0.000 0.714 232 K HN 0.098 nan 8.250 nan 0.000 0.438 233 L N -0.617 120.410 121.223 -0.328 0.000 2.141 233 L HA 0.040 4.380 4.340 0.000 0.000 0.209 233 L C 1.443 177.889 176.870 -0.707 0.000 1.094 233 L CA 1.749 56.230 54.840 -0.597 0.000 0.763 233 L CB -0.197 41.305 42.059 -0.928 0.000 0.908 233 L HN 0.523 nan 8.230 nan 0.000 0.437 234 Y N -1.527 118.611 120.300 -0.269 0.000 2.500 234 Y HA 0.336 4.886 4.550 0.000 0.000 0.246 234 Y C 1.241 177.060 175.900 -0.135 0.000 1.146 234 Y CA -0.461 57.487 58.100 -0.253 0.000 1.230 234 Y CB -0.326 37.874 38.460 -0.433 0.000 1.214 234 Y HN 0.051 nan 8.280 nan 0.000 0.526 235 S N 0.424 116.117 115.700 -0.012 0.000 3.711 235 S HA -0.170 4.300 4.470 0.000 0.000 0.374 235 S C 0.107 174.690 174.600 -0.029 0.000 0.969 235 S CA 1.066 59.254 58.200 -0.020 0.000 1.198 235 S CB -2.010 61.181 63.200 -0.015 0.000 0.903 235 S HN 0.456 nan 8.310 nan 0.000 0.493 236 T N 1.620 116.167 114.554 -0.011 0.000 3.390 236 T HA 0.312 4.662 4.350 0.000 0.000 0.315 236 T C -1.239 173.384 174.700 -0.128 0.000 1.799 236 T CA -1.143 60.904 62.100 -0.088 0.000 1.553 236 T CB 0.966 69.899 68.868 0.108 0.000 1.002 236 T HN 0.185 nan 8.240 nan 0.000 0.715 237 P HA 0.030 nan 4.420 nan 0.000 0.220 237 P C 0.944 178.166 177.300 -0.130 0.000 1.148 237 P CA 0.678 63.709 63.100 -0.115 0.000 0.803 237 P CB 0.256 31.896 31.700 -0.100 0.000 0.782 238 L N -0.820 120.250 121.223 -0.254 0.000 2.653 238 L HA 0.150 4.490 4.340 0.000 0.000 0.232 238 L C 0.884 177.745 176.870 -0.016 0.000 1.169 238 L CA -0.959 53.796 54.840 -0.141 0.000 0.951 238 L CB -0.567 41.437 42.059 -0.092 0.000 1.181 238 L HN -0.056 nan 8.230 nan 0.000 0.460 239 L N 1.113 122.308 121.223 -0.047 0.000 2.693 239 L HA -0.174 4.166 4.340 0.000 0.000 0.292 239 L C 1.452 178.367 176.870 0.074 0.000 1.243 239 L CA 0.750 55.627 54.840 0.063 0.000 0.903 239 L CB 0.693 42.747 42.059 -0.008 0.000 1.160 239 L HN 0.210 nan 8.230 nan 0.000 0.496 240 A N 6.372 129.263 122.820 0.119 0.000 2.252 240 A HA 0.177 4.497 4.320 0.000 0.000 0.207 240 A C 0.619 178.275 177.584 0.121 0.000 1.194 240 A CA -0.029 52.081 52.037 0.121 0.000 0.809 240 A CB -0.799 18.273 19.000 0.120 0.000 0.814 240 A HN 0.534 nan 8.150 nan 0.000 0.482 241 I N 2.270 122.868 120.570 0.048 0.000 2.379 241 I HA 0.207 4.377 4.170 0.000 0.000 0.290 241 I C -2.157 174.021 176.117 0.101 0.000 1.063 241 I CA -2.498 58.845 61.300 0.072 0.000 1.351 241 I CB 0.204 38.091 38.000 -0.187 0.000 1.410 241 I HN 0.101 nan 8.210 nan 0.000 0.505 242 P HA 0.171 nan 4.420 nan 0.000 0.274 242 P C -0.454 176.970 177.300 0.206 0.000 1.237 242 P CA -0.291 62.938 63.100 0.215 0.000 0.793 242 P CB 0.527 32.394 31.700 0.279 0.000 0.977 243 T N 1.292 115.909 114.554 0.104 0.000 2.729 243 T HA 0.135 4.485 4.350 0.000 0.000 0.296 243 T C 0.317 175.012 174.700 -0.009 0.000 0.928 243 T CA -0.237 61.902 62.100 0.065 0.000 1.045 243 T CB -0.159 68.740 68.868 0.052 0.000 0.902 243 T HN 0.490 nan 8.240 nan 0.000 0.500 244 C N 6.420 125.658 119.300 -0.105 0.000 2.648 244 C HA 0.197 4.657 4.460 0.000 0.000 0.415 244 C C 1.705 176.642 174.990 -0.089 0.000 1.366 244 C CA -0.538 58.301 59.018 -0.297 0.000 1.756 244 C CB -1.178 26.244 27.740 -0.530 0.000 2.549 244 C HN 0.842 nan 8.230 nan 0.000 0.597 245 M N 4.520 124.072 119.600 -0.080 0.000 2.492 245 M HA 0.277 4.757 4.480 0.000 0.000 0.255 245 M C 0.942 177.288 176.300 0.077 0.000 1.139 245 M CA 0.697 56.022 55.300 0.041 0.000 1.096 245 M CB -0.715 31.923 32.600 0.064 0.000 1.360 245 M HN 0.959 nan 8.290 nan 0.000 0.480 246 G N 0.976 109.753 108.800 -0.038 0.000 2.377 246 G HA2 0.467 4.427 3.960 0.000 0.000 0.297 246 G HA3 0.467 4.427 3.960 0.000 0.000 0.297 246 G C -1.840 173.024 174.900 -0.061 0.000 1.547 246 G CA -0.903 44.212 45.100 0.025 0.000 0.833 246 G HN 0.244 nan 8.290 nan 0.000 0.583 247 F N -0.876 118.863 119.950 -0.352 0.000 2.678 247 F HA 0.934 5.461 4.527 -0.000 0.000 0.308 247 F C 0.176 175.543 175.800 -0.723 0.000 1.118 247 F CA -0.287 57.338 58.000 -0.625 0.000 0.959 247 F CB 1.559 40.318 39.000 -0.402 0.000 1.305 247 F HN 1.533 nan 8.300 nan 0.000 0.443 248 G N 0.398 108.485 108.800 -1.189 0.000 2.435 248 G HA2 0.589 4.549 3.960 0.000 0.000 0.296 248 G HA3 0.589 4.549 3.960 0.000 0.000 0.296 248 G C -1.876 172.808 174.900 -0.360 0.000 1.240 248 G CA -0.130 44.504 45.100 -0.776 0.000 0.872 248 G HN 1.669 nan 8.290 nan 0.000 0.480 249 V N -2.844 117.122 119.914 0.087 0.000 3.126 249 V HA 0.959 5.079 4.120 0.000 0.000 0.314 249 V C -0.822 175.583 176.094 0.519 0.000 1.138 249 V CA -0.934 61.552 62.300 0.311 0.000 1.034 249 V CB 1.860 33.798 31.823 0.192 0.000 1.075 249 V HN 1.358 nan 8.190 nan 0.000 0.442 250 H N 0.232 119.511 119.070 0.347 0.000 3.042 250 H HA 0.421 4.977 4.556 0.000 0.000 0.345 250 H C -0.162 175.337 175.328 0.284 0.000 1.052 250 H CA 0.161 56.372 56.048 0.271 0.000 1.311 250 H CB 1.679 31.549 29.762 0.179 0.000 1.810 250 H HN 0.901 nan 8.280 nan 0.000 0.505 251 Q N 2.801 122.478 119.800 -0.204 0.000 2.468 251 Q HA -0.287 4.053 4.340 0.000 0.000 0.256 251 Q C -0.122 175.891 176.000 0.021 0.000 0.984 251 Q CA 1.130 56.872 55.803 -0.101 0.000 1.110 251 Q CB -0.924 27.802 28.738 -0.020 0.000 1.527 251 Q HN 0.959 nan 8.270 nan 0.000 0.535 252 D N -1.232 119.199 120.400 0.052 0.000 2.882 252 D HA -0.230 4.410 4.640 0.000 0.000 0.229 252 D C 0.662 176.975 176.300 0.023 0.000 1.167 252 D CA 2.006 56.035 54.000 0.048 0.000 0.759 252 D CB -0.334 40.479 40.800 0.021 0.000 1.088 252 D HN 0.629 nan 8.370 nan 0.000 0.425 253 K N -1.661 118.750 120.400 0.017 0.000 2.504 253 K HA 0.092 4.412 4.320 0.000 0.000 0.203 253 K C -0.306 176.131 176.600 -0.271 0.000 1.350 253 K CA -0.067 56.106 56.287 -0.190 0.000 0.953 253 K CB 0.635 32.926 32.500 -0.348 0.000 1.243 253 K HN 0.135 nan 8.250 nan 0.000 0.534 254 Y N 0.678 121.086 120.300 0.180 0.000 2.524 254 Y HA 0.487 5.037 4.550 0.000 0.000 0.344 254 Y C -0.195 175.854 175.900 0.249 0.000 1.012 254 Y CA -0.998 57.234 58.100 0.219 0.000 1.068 254 Y CB 1.752 40.366 38.460 0.256 0.000 1.249 254 Y HN -0.235 nan 8.280 nan 0.000 0.468 255 R N 1.715 122.460 120.500 0.408 0.000 2.787 255 R HA 0.699 5.039 4.340 0.000 0.000 0.271 255 R C -1.626 174.905 176.300 0.384 0.000 0.993 255 R CA -0.901 55.394 56.100 0.326 0.000 0.993 255 R CB 1.702 32.140 30.300 0.229 0.000 1.155 255 R HN 0.646 nan 8.270 nan 0.000 0.486 256 F N -0.042 119.993 119.950 0.140 0.000 2.631 256 F HA 0.651 5.178 4.527 0.000 0.000 0.308 256 F C -1.925 173.896 175.800 0.036 0.000 1.097 256 F CA -1.381 56.656 58.000 0.061 0.000 0.952 256 F CB 1.161 40.147 39.000 -0.024 0.000 1.307 256 F HN 0.295 nan 8.300 nan 0.000 0.450 257 L N 3.083 124.338 121.223 0.053 0.000 2.386 257 L HA 0.852 5.192 4.340 0.000 0.000 0.271 257 L C -1.682 175.117 176.870 -0.118 0.000 0.993 257 L CA -0.713 54.067 54.840 -0.100 0.000 0.819 257 L CB 2.239 44.241 42.059 -0.094 0.000 1.294 257 L HN 0.663 nan 8.230 nan 0.000 0.414 258 V N 6.029 125.780 119.914 -0.273 0.000 2.384 258 V HA 0.521 4.641 4.120 0.000 0.000 0.287 258 V C -0.002 175.913 176.094 -0.299 0.000 1.020 258 V CA -0.449 61.609 62.300 -0.403 0.000 0.850 258 V CB 1.244 32.473 31.823 -0.991 0.000 0.987 258 V HN 0.648 nan 8.190 nan 0.000 0.436 259 L N 5.580 126.700 121.223 -0.172 0.000 2.303 259 L HA 0.633 4.973 4.340 0.000 0.000 0.266 259 L C -2.473 174.439 176.870 0.069 0.000 1.011 259 L CA -2.307 52.485 54.840 -0.079 0.000 0.818 259 L CB 2.365 44.368 42.059 -0.094 0.000 1.326 259 L HN 0.365 nan 8.230 nan 0.000 0.435 260 P HA -0.029 nan 4.420 nan 0.000 0.268 260 P C -0.421 176.822 177.300 -0.095 0.000 1.208 260 P CA -0.133 62.948 63.100 -0.032 0.000 0.777 260 P CB 0.519 32.189 31.700 -0.050 0.000 0.875 261 S N 1.149 116.745 115.700 -0.174 0.000 2.575 261 S HA -0.012 4.458 4.470 0.000 0.000 0.295 261 S C 1.361 175.892 174.600 -0.115 0.000 1.267 261 S CA -0.081 58.040 58.200 -0.132 0.000 1.074 261 S CB -0.654 62.463 63.200 -0.139 0.000 0.829 261 S HN 0.275 nan 8.310 nan 0.000 0.497 262 L N 5.132 126.261 121.223 -0.156 0.000 2.209 262 L HA 0.261 4.601 4.340 0.000 0.000 0.207 262 L C 1.711 178.574 176.870 -0.011 0.000 1.094 262 L CA 0.611 55.346 54.840 -0.175 0.000 0.790 262 L CB -1.001 40.697 42.059 -0.601 0.000 0.932 262 L HN 1.004 nan 8.230 nan 0.000 0.447 263 G N 0.253 109.051 108.800 -0.003 0.000 2.481 263 G HA2 -0.197 3.763 3.960 0.000 0.000 0.230 263 G HA3 -0.197 3.763 3.960 0.000 0.000 0.230 263 G C -0.356 174.639 174.900 0.157 0.000 1.210 263 G CA -0.540 44.597 45.100 0.061 0.000 0.936 263 G HN 0.162 nan 8.290 nan 0.000 0.583 264 R N 0.434 121.025 120.500 0.153 0.000 2.664 264 R HA 0.634 4.974 4.340 0.000 0.000 0.286 264 R C 0.657 176.980 176.300 0.037 0.000 0.967 264 R CA -0.004 56.169 56.100 0.121 0.000 0.933 264 R CB 1.699 32.003 30.300 0.006 0.000 1.146 264 R HN 1.010 nan 8.270 nan 0.000 0.468 265 S N 1.336 116.942 115.700 -0.156 0.000 2.572 265 S HA -0.009 4.461 4.470 0.000 0.000 0.279 265 S C 1.147 175.499 174.600 -0.414 0.000 1.341 265 S CA -0.631 57.206 58.200 -0.605 0.000 1.043 265 S CB 0.758 63.617 63.200 -0.569 0.000 0.887 265 S HN 0.603 nan 8.310 nan 0.000 0.516 266 L N 1.458 122.381 121.223 -0.500 0.000 2.083 266 L HA -0.060 4.280 4.340 0.000 0.000 0.209 266 L C 2.728 179.338 176.870 -0.434 0.000 1.083 266 L CA 1.939 56.491 54.840 -0.481 0.000 0.752 266 L CB -1.080 40.585 42.059 -0.656 0.000 0.899 266 L HN 0.954 nan 8.230 nan 0.000 0.433 267 Q N -0.426 119.143 119.800 -0.385 0.000 2.096 267 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 267 Q C 2.466 178.344 176.000 -0.204 0.000 0.982 267 Q CA 2.319 57.963 55.803 -0.266 0.000 0.850 267 Q CB -0.486 28.135 28.738 -0.195 0.000 0.901 267 Q HN 0.733 nan 8.270 nan 0.000 0.422 268 S N -0.677 114.910 115.700 -0.189 0.000 2.383 268 S HA -0.150 4.320 4.470 0.000 0.000 0.229 268 S C 2.052 176.581 174.600 -0.119 0.000 1.030 268 S CA 1.198 59.320 58.200 -0.130 0.000 1.002 268 S CB -0.691 62.447 63.200 -0.102 0.000 0.829 268 S HN 0.468 nan 8.310 nan 0.000 0.467 269 A N 1.989 124.716 122.820 -0.154 0.000 1.898 269 A HA 0.169 4.489 4.320 0.000 0.000 0.216 269 A C 2.342 179.860 177.584 -0.110 0.000 1.181 269 A CA 1.386 53.342 52.037 -0.135 0.000 0.620 269 A CB -0.861 18.032 19.000 -0.178 0.000 0.819 269 A HN 0.542 nan 8.150 nan 0.000 0.442 270 L N -0.415 120.718 121.223 -0.151 0.000 2.083 270 L HA -0.197 4.143 4.340 0.000 0.000 0.209 270 L C 1.995 178.846 176.870 -0.030 0.000 1.083 270 L CA 1.396 56.186 54.840 -0.083 0.000 0.752 270 L CB -0.605 41.379 42.059 -0.126 0.000 0.899 270 L HN 0.291 nan 8.230 nan 0.000 0.433 271 D N -0.369 119.964 120.400 -0.112 0.000 2.178 271 D HA -0.134 4.506 4.640 0.000 0.000 0.201 271 D C 1.995 178.306 176.300 0.017 0.000 0.980 271 D CA 1.630 55.534 54.000 -0.161 0.000 0.842 271 D CB -0.015 40.706 40.800 -0.131 0.000 0.948 271 D HN 0.356 nan 8.370 nan 0.000 0.472 272 V N -2.608 117.328 119.914 0.037 0.000 3.647 272 V HA 0.215 4.335 4.120 0.000 0.000 0.279 272 V C 0.891 177.029 176.094 0.074 0.000 1.314 272 V CA -0.398 61.939 62.300 0.061 0.000 1.125 272 V CB 0.137 31.967 31.823 0.011 0.000 0.907 272 V HN -0.142 nan 8.190 nan 0.000 0.434 273 S N 2.781 118.547 115.700 0.110 0.000 2.580 273 S HA 0.435 4.905 4.470 0.000 0.000 0.274 273 S C -2.322 172.300 174.600 0.037 0.000 1.329 273 S CA -0.873 57.366 58.200 0.065 0.000 1.036 273 S CB 0.807 64.041 63.200 0.056 0.000 0.919 273 S HN 0.513 nan 8.310 nan 0.000 0.515 274 P HA 0.284 nan 4.420 nan 0.000 0.276 274 P C 0.136 177.369 177.300 -0.112 0.000 1.243 274 P CA 0.287 63.336 63.100 -0.085 0.000 0.768 274 P CB 0.616 32.285 31.700 -0.053 0.000 0.856 275 K N 3.020 123.285 120.400 -0.225 0.000 3.547 275 K HA -0.225 4.095 4.320 0.000 0.000 0.309 275 K C 0.792 177.321 176.600 -0.118 0.000 1.324 275 K CA 1.636 57.812 56.287 -0.186 0.000 0.988 275 K CB -3.189 29.273 32.500 -0.064 0.000 1.261 275 K HN 0.797 nan 8.250 nan 0.000 0.444 276 H N -2.952 116.133 119.070 0.025 0.000 2.791 276 H HA -0.111 4.445 4.556 0.000 0.000 0.302 276 H C 0.395 175.748 175.328 0.042 0.000 1.198 276 H CA 1.423 57.489 56.048 0.030 0.000 1.145 276 H CB -2.895 26.899 29.762 0.052 0.000 1.385 276 H HN 1.842 nan 8.280 nan 0.000 0.409 277 V N -2.689 117.290 119.914 0.109 0.000 3.001 277 V HA 0.796 4.916 4.120 0.000 0.000 0.314 277 V C 0.448 176.556 176.094 0.022 0.000 1.099 277 V CA -1.230 61.115 62.300 0.076 0.000 0.989 277 V CB 3.418 35.276 31.823 0.057 0.000 1.040 277 V HN 0.104 nan 8.190 nan 0.000 0.434 278 L N 1.968 123.194 121.223 0.005 0.000 2.304 278 L HA 0.690 5.031 4.340 0.000 0.000 0.268 278 L C 0.797 177.650 176.870 -0.027 0.000 1.010 278 L CA -0.639 54.182 54.840 -0.032 0.000 0.813 278 L CB 2.175 44.190 42.059 -0.074 0.000 1.315 278 L HN 1.028 nan 8.230 nan 0.000 0.445 279 S N -1.105 114.576 115.700 -0.032 0.000 2.579 279 S HA -0.004 4.466 4.470 0.000 0.000 0.275 279 S C 0.817 175.401 174.600 -0.027 0.000 1.345 279 S CA -0.232 57.952 58.200 -0.026 0.000 1.031 279 S CB 1.061 64.246 63.200 -0.024 0.000 0.892 279 S HN 0.783 nan 8.310 nan 0.000 0.529 280 E N 1.417 121.603 120.200 -0.025 0.000 2.118 280 E HA -0.230 4.120 4.350 0.000 0.000 0.195 280 E C 2.279 178.871 176.600 -0.014 0.000 0.992 280 E CA 1.035 57.421 56.400 -0.023 0.000 0.804 280 E CB -0.113 29.584 29.700 -0.006 0.000 0.741 280 E HN 0.717 nan 8.360 nan 0.000 0.458 281 R N 0.399 120.892 120.500 -0.013 0.000 2.115 281 R HA -0.177 4.163 4.340 0.000 0.000 0.239 281 R C 2.257 178.542 176.300 -0.025 0.000 1.133 281 R CA 2.193 58.283 56.100 -0.016 0.000 0.935 281 R CB -0.637 29.653 30.300 -0.016 0.000 0.853 281 R HN 0.124 nan 8.270 nan 0.000 0.433 282 S N 0.149 115.829 115.700 -0.032 0.000 2.368 282 S HA -0.093 4.377 4.470 0.000 0.000 0.225 282 S C 2.032 176.612 174.600 -0.034 0.000 1.030 282 S CA 1.324 59.494 58.200 -0.050 0.000 0.999 282 S CB -0.207 62.950 63.200 -0.071 0.000 0.844 282 S HN 0.212 nan 8.310 nan 0.000 0.459 283 V N 2.160 122.080 119.914 0.010 0.000 2.287 283 V HA -0.175 3.945 4.120 0.000 0.000 0.248 283 V C 2.146 178.276 176.094 0.060 0.000 1.053 283 V CA 1.639 64.004 62.300 0.109 0.000 1.027 283 V CB -0.690 31.212 31.823 0.131 0.000 0.646 283 V HN 0.423 nan 8.190 nan 0.000 0.447 284 L N -0.848 120.375 121.223 0.000 0.000 2.109 284 L HA -0.185 4.155 4.340 0.000 0.000 0.207 284 L C 2.641 179.485 176.870 -0.044 0.000 1.086 284 L CA 1.348 56.172 54.840 -0.027 0.000 0.760 284 L CB -0.630 41.416 42.059 -0.023 0.000 0.910 284 L HN 0.359 nan 8.230 nan 0.000 0.437 285 Q N -0.370 119.398 119.800 -0.053 0.000 2.061 285 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 285 Q C 2.390 178.319 176.000 -0.120 0.000 0.984 285 Q CA 1.707 57.450 55.803 -0.100 0.000 0.846 285 Q CB -0.290 28.391 28.738 -0.096 0.000 0.902 285 Q HN 0.331 nan 8.270 nan 0.000 0.421 286 V N 0.915 120.788 119.914 -0.067 0.000 2.343 286 V HA -0.289 3.831 4.120 0.000 0.000 0.247 286 V C 2.245 178.338 176.094 -0.002 0.000 1.051 286 V CA 1.857 64.133 62.300 -0.040 0.000 1.036 286 V CB -0.964 30.845 31.823 -0.024 0.000 0.654 286 V HN 0.422 nan 8.190 nan 0.000 0.451 287 A N -1.340 121.489 122.820 0.015 0.000 1.972 287 A HA -0.240 4.080 4.320 0.000 0.000 0.219 287 A C 2.330 179.891 177.584 -0.039 0.000 1.169 287 A CA 2.094 54.111 52.037 -0.034 0.000 0.635 287 A CB -0.976 17.947 19.000 -0.128 0.000 0.810 287 A HN 0.597 nan 8.150 nan 0.000 0.446 288 C N -1.138 118.128 119.300 -0.056 0.000 2.466 288 C HA -0.026 4.435 4.460 0.000 0.000 0.278 288 C C 2.841 177.793 174.990 -0.063 0.000 1.288 288 C CA 0.968 59.958 59.018 -0.046 0.000 1.722 288 C CB -1.250 26.440 27.740 -0.083 0.000 2.017 288 C HN 0.633 nan 8.230 nan 0.000 0.488 289 R N 0.541 120.943 120.500 -0.163 0.000 2.091 289 R HA -0.111 4.229 4.340 0.000 0.000 0.238 289 R C 2.047 178.358 176.300 0.018 0.000 1.136 289 R CA 1.301 57.327 56.100 -0.124 0.000 0.959 289 R CB -0.409 29.784 30.300 -0.178 0.000 0.856 289 R HN 0.521 nan 8.270 nan 0.000 0.437 290 L N 0.353 121.578 121.223 0.004 0.000 2.056 290 L HA -0.167 4.173 4.340 0.000 0.000 0.207 290 L C 2.342 179.235 176.870 0.039 0.000 1.078 290 L CA 1.065 55.913 54.840 0.014 0.000 0.749 290 L CB -0.387 41.673 42.059 0.000 0.000 0.901 290 L HN 0.207 nan 8.230 nan 0.000 0.433 291 L N -0.312 120.955 121.223 0.073 0.000 2.043 291 L HA -0.290 4.050 4.340 0.000 0.000 0.212 291 L C 2.249 179.180 176.870 0.102 0.000 1.075 291 L CA 1.264 56.190 54.840 0.145 0.000 0.752 291 L CB -0.622 41.557 42.059 0.200 0.000 0.891 291 L HN 0.341 nan 8.230 nan 0.000 0.432 292 D N -0.121 120.346 120.400 0.111 0.000 2.097 292 D HA -0.137 4.503 4.640 0.000 0.000 0.197 292 D C 2.230 178.578 176.300 0.080 0.000 0.984 292 D CA 1.516 55.608 54.000 0.153 0.000 0.826 292 D CB -0.112 40.857 40.800 0.281 0.000 0.973 292 D HN 0.320 nan 8.370 nan 0.000 0.460 293 A N 0.725 123.581 122.820 0.060 0.000 1.902 293 A HA -0.107 4.213 4.320 0.000 0.000 0.217 293 A C 2.410 179.972 177.584 -0.035 0.000 1.181 293 A CA 0.913 52.965 52.037 0.025 0.000 0.623 293 A CB -0.778 18.260 19.000 0.063 0.000 0.818 293 A HN 0.189 nan 8.150 nan 0.000 0.443 294 L N -0.935 120.220 121.223 -0.113 0.000 2.056 294 L HA -0.193 4.147 4.340 0.000 0.000 0.207 294 L C 2.646 179.108 176.870 -0.680 0.000 1.078 294 L CA 1.757 56.380 54.840 -0.362 0.000 0.749 294 L CB -0.563 41.348 42.059 -0.247 0.000 0.901 294 L HN 0.564 nan 8.230 nan 0.000 0.433 295 E N 0.308 120.234 120.200 -0.456 0.000 2.058 295 E HA -0.300 4.050 4.350 0.000 0.000 0.194 295 E C 2.146 178.414 176.600 -0.553 0.000 0.997 295 E CA 1.701 57.716 56.400 -0.642 0.000 0.801 295 E CB -0.165 29.086 29.700 -0.749 0.000 0.746 295 E HN 0.392 nan 8.360 nan 0.000 0.450 296 F N 1.258 120.675 119.950 -0.889 0.000 2.095 296 F HA -0.216 4.311 4.527 0.000 0.000 0.298 296 F C 1.872 177.295 175.800 -0.629 0.000 1.104 296 F CA 1.501 58.637 58.000 -1.440 0.000 1.232 296 F CB -0.289 37.827 39.000 -1.475 0.000 0.987 296 F HN -0.007 nan 8.300 nan 0.000 0.475 297 L N -0.197 120.752 121.223 -0.457 0.000 2.012 297 L HA -0.276 4.064 4.340 0.000 0.000 0.210 297 L C 2.599 179.438 176.870 -0.050 0.000 1.073 297 L CA 2.043 56.747 54.840 -0.227 0.000 0.748 297 L CB -1.305 40.803 42.059 0.081 0.000 0.891 297 L HN 0.272 nan 8.230 nan 0.000 0.431 298 H N -0.635 118.406 119.070 -0.049 0.000 2.352 298 H HA -0.143 4.413 4.556 0.000 0.000 0.299 298 H C 1.996 177.405 175.328 0.135 0.000 1.097 298 H CA 0.856 56.970 56.048 0.109 0.000 1.311 298 H CB 0.175 30.012 29.762 0.124 0.000 1.377 298 H HN 0.282 nan 8.280 nan 0.000 0.504 299 E N 0.534 120.773 120.200 0.066 0.000 2.418 299 E HA -0.043 4.307 4.350 0.000 0.000 0.197 299 E C 0.564 177.139 176.600 -0.042 0.000 1.026 299 E CA 0.396 56.839 56.400 0.071 0.000 0.862 299 E CB -0.021 29.797 29.700 0.197 0.000 0.799 299 E HN 0.515 nan 8.360 nan 0.000 0.518 300 N N 0.870 119.455 118.700 -0.193 0.000 2.328 300 N HA 0.028 4.768 4.740 0.000 0.000 0.247 300 N C -0.509 175.004 175.510 0.005 0.000 1.165 300 N CA 0.053 52.989 53.050 -0.191 0.000 0.873 300 N CB 0.730 38.912 38.487 -0.509 0.000 1.125 300 N HN 0.154 nan 8.380 nan 0.000 0.513 301 E N -1.158 119.062 120.200 0.033 0.000 3.927 301 E HA -0.231 4.119 4.350 0.000 0.000 0.330 301 E C -0.860 175.718 176.600 -0.038 0.000 0.751 301 E CA 0.888 57.202 56.400 -0.144 0.000 1.254 301 E CB -1.313 28.243 29.700 -0.240 0.000 1.643 301 E HN 0.402 nan 8.360 nan 0.000 0.430 302 Y N -0.170 120.272 120.300 0.238 0.000 2.509 302 Y HA 0.493 5.043 4.550 0.000 0.000 0.341 302 Y C 0.455 176.577 175.900 0.370 0.000 1.038 302 Y CA -0.760 57.514 58.100 0.290 0.000 1.089 302 Y CB 1.672 40.264 38.460 0.219 0.000 1.241 302 Y HN -0.033 nan 8.280 nan 0.000 0.468 303 V N -0.052 120.118 119.914 0.427 0.000 2.732 303 V HA 0.313 4.433 4.120 0.000 0.000 0.310 303 V C 0.775 177.069 176.094 0.333 0.000 1.053 303 V CA -0.471 62.030 62.300 0.335 0.000 0.957 303 V CB 1.681 33.575 31.823 0.119 0.000 1.018 303 V HN 1.013 nan 8.190 nan 0.000 0.452 304 H N 2.424 121.609 119.070 0.192 0.000 2.326 304 H HA 0.050 4.607 4.556 0.000 0.000 0.301 304 H C 1.733 177.124 175.328 0.106 0.000 1.081 304 H CA 2.550 58.651 56.048 0.089 0.000 1.334 304 H CB 0.299 30.062 29.762 0.001 0.000 1.385 304 H HN 1.363 nan 8.280 nan 0.000 0.504 305 G N 0.650 109.591 108.800 0.235 0.000 2.241 305 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 305 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 305 G C 0.344 175.304 174.900 0.100 0.000 0.998 305 G CA 0.575 45.772 45.100 0.162 0.000 0.621 305 G HN 0.597 nan 8.290 nan 0.000 0.519 306 N N -0.246 118.619 118.700 0.275 0.000 2.666 306 N HA 0.361 5.101 4.740 0.000 0.000 0.253 306 N C -0.362 175.254 175.510 0.176 0.000 1.621 306 N CA -0.040 53.073 53.050 0.105 0.000 0.785 306 N CB 0.810 39.197 38.487 -0.167 0.000 1.332 306 N HN 0.256 nan 8.380 nan 0.000 0.514 307 V N 1.681 121.614 119.914 0.032 0.000 2.446 307 V HA 0.432 4.552 4.120 0.000 0.000 0.276 307 V C 0.715 176.717 176.094 -0.153 0.000 1.030 307 V CA 0.346 62.534 62.300 -0.186 0.000 1.033 307 V CB 0.341 32.056 31.823 -0.182 0.000 0.993 307 V HN 0.633 nan 8.190 nan 0.000 0.477 308 T N 1.750 116.198 114.554 -0.177 0.000 2.769 308 T HA 0.614 4.964 4.350 0.000 0.000 0.306 308 T C 0.728 175.357 174.700 -0.120 0.000 1.400 308 T CA -0.047 61.891 62.100 -0.270 0.000 1.007 308 T CB 1.819 70.557 68.868 -0.217 0.000 1.392 308 T HN 0.573 nan 8.240 nan 0.000 0.500 309 A N 0.214 122.988 122.820 -0.076 0.000 2.070 309 A HA 0.022 4.342 4.320 0.000 0.000 0.220 309 A C 1.863 179.265 177.584 -0.304 0.000 1.159 309 A CA 1.520 53.435 52.037 -0.202 0.000 0.656 309 A CB -0.918 17.914 19.000 -0.280 0.000 0.800 309 A HN 0.900 nan 8.150 nan 0.000 0.453 310 E N -0.221 119.852 120.200 -0.212 0.000 2.347 310 E HA -0.074 4.276 4.350 0.000 0.000 0.196 310 E C 0.487 176.918 176.600 -0.282 0.000 1.008 310 E CA 0.439 56.704 56.400 -0.225 0.000 0.852 310 E CB -0.065 29.593 29.700 -0.070 0.000 0.783 310 E HN 0.496 nan 8.360 nan 0.000 0.505 311 N N 0.278 118.850 118.700 -0.212 0.000 2.230 311 N HA 0.168 4.908 4.740 0.000 0.000 0.202 311 N C -0.234 175.192 175.510 -0.141 0.000 1.119 311 N CA 0.222 53.228 53.050 -0.073 0.000 0.851 311 N CB 0.924 39.413 38.487 0.004 0.000 0.990 311 N HN 0.089 nan 8.380 nan 0.000 0.497 312 I N 0.478 120.809 120.570 -0.399 0.000 2.404 312 I HA 0.362 4.533 4.170 0.000 0.000 0.293 312 I C -0.923 174.848 176.117 -0.575 0.000 0.992 312 I CA -0.650 60.465 61.300 -0.309 0.000 1.149 312 I CB 1.199 39.041 38.000 -0.264 0.000 1.315 312 I HN -0.249 nan 8.210 nan 0.000 0.446 313 F N 4.899 124.801 119.950 -0.079 0.000 2.540 313 F HA 0.639 5.166 4.527 0.000 0.000 0.317 313 F C -0.393 175.368 175.800 -0.065 0.000 1.104 313 F CA -0.894 57.066 58.000 -0.068 0.000 0.913 313 F CB 2.077 41.056 39.000 -0.035 0.000 1.170 313 F HN -0.044 nan 8.300 nan 0.000 0.450 314 V N 1.507 121.468 119.914 0.079 0.000 2.588 314 V HA 0.258 4.378 4.120 0.000 0.000 0.304 314 V C -0.872 175.246 176.094 0.039 0.000 1.042 314 V CA -0.893 61.422 62.300 0.025 0.000 0.877 314 V CB 1.886 33.679 31.823 -0.050 0.000 0.996 314 V HN 0.630 nan 8.190 nan 0.000 0.425 315 D N 6.374 126.792 120.400 0.030 0.000 2.358 315 D HA 0.215 4.855 4.640 0.000 0.000 0.258 315 D C -1.595 174.705 176.300 -0.000 0.000 1.223 315 D CA -1.826 52.182 54.000 0.014 0.000 0.886 315 D CB 2.001 42.805 40.800 0.007 0.000 1.120 315 D HN 0.198 nan 8.370 nan 0.000 0.482 316 P HA -0.107 nan 4.420 nan 0.000 0.218 316 P C 0.799 178.092 177.300 -0.012 0.000 1.149 316 P CA 0.855 63.948 63.100 -0.012 0.000 0.817 316 P CB 0.327 32.019 31.700 -0.013 0.000 0.785 317 E N -0.727 119.467 120.200 -0.011 0.000 2.274 317 E HA -0.064 4.286 4.350 0.000 0.000 0.194 317 E C 0.246 176.841 176.600 -0.007 0.000 0.996 317 E CA 1.004 57.398 56.400 -0.010 0.000 0.840 317 E CB -0.324 29.368 29.700 -0.014 0.000 0.772 317 E HN 0.254 nan 8.360 nan 0.000 0.491 318 D N 0.056 120.453 120.400 -0.005 0.000 2.445 318 D HA 0.054 4.694 4.640 0.000 0.000 0.236 318 D C -0.027 176.276 176.300 0.005 0.000 1.315 318 D CA -0.084 53.916 54.000 0.001 0.000 0.924 318 D CB 0.273 41.074 40.800 0.002 0.000 1.447 318 D HN -0.231 nan 8.370 nan 0.000 0.532 319 Q N 0.481 120.281 119.800 0.001 0.000 2.515 319 Q HA -0.017 4.323 4.340 0.000 0.000 0.212 319 Q C 1.458 177.464 176.000 0.009 0.000 0.970 319 Q CA 0.603 56.404 55.803 -0.003 0.000 0.941 319 Q CB 0.238 28.966 28.738 -0.017 0.000 0.998 319 Q HN 0.474 nan 8.270 nan 0.000 0.518 320 S N -0.356 115.360 115.700 0.026 0.000 2.522 320 S HA -0.013 4.457 4.470 0.000 0.000 0.227 320 S C 0.681 175.328 174.600 0.079 0.000 0.986 320 S CA 0.048 58.282 58.200 0.057 0.000 0.929 320 S CB 0.240 63.477 63.200 0.062 0.000 0.769 320 S HN 0.136 nan 8.310 nan 0.000 0.529 321 Q N 1.693 121.525 119.800 0.054 0.000 2.360 321 Q HA 0.568 4.908 4.340 0.000 0.000 0.254 321 Q C -1.202 174.834 176.000 0.060 0.000 0.975 321 Q CA -0.253 55.586 55.803 0.061 0.000 0.912 321 Q CB 1.676 30.436 28.738 0.038 0.000 1.212 321 Q HN 0.209 nan 8.270 nan 0.000 0.452 322 V N 2.417 122.379 119.914 0.081 0.000 2.577 322 V HA 0.522 4.642 4.120 0.000 0.000 0.303 322 V C -0.368 175.785 176.094 0.099 0.000 1.042 322 V CA -0.560 61.779 62.300 0.067 0.000 0.872 322 V CB 2.328 34.166 31.823 0.025 0.000 0.998 322 V HN 0.703 nan 8.190 nan 0.000 0.423 323 T N 5.458 120.087 114.554 0.125 0.000 2.848 323 T HA 0.546 4.896 4.350 0.000 0.000 0.285 323 T C -0.812 173.997 174.700 0.180 0.000 0.995 323 T CA -0.388 61.809 62.100 0.162 0.000 0.970 323 T CB 1.675 70.649 68.868 0.177 0.000 0.976 323 T HN 0.441 nan 8.240 nan 0.000 0.441 324 L N 3.908 125.223 121.223 0.153 0.000 2.260 324 L HA 0.786 5.126 4.340 0.000 0.000 0.289 324 L C -0.009 176.936 176.870 0.126 0.000 1.057 324 L CA 0.085 54.968 54.840 0.073 0.000 0.811 324 L CB -0.456 41.611 42.059 0.013 0.000 1.184 324 L HN 0.855 nan 8.230 nan 0.000 0.429 325 A N 3.324 126.202 122.820 0.097 0.000 2.726 325 A HA 0.803 5.123 4.320 0.000 0.000 0.248 325 A C 0.659 178.199 177.584 -0.075 0.000 1.249 325 A CA -0.348 51.761 52.037 0.120 0.000 0.846 325 A CB 0.049 19.213 19.000 0.273 0.000 1.391 325 A HN 1.705 nan 8.150 nan 0.000 0.497 326 G N -1.851 107.013 108.800 0.106 0.000 2.351 326 G HA2 -0.217 3.743 3.960 0.000 0.000 0.297 326 G HA3 -0.217 3.743 3.960 0.000 0.000 0.297 326 G C -0.155 174.663 174.900 -0.136 0.000 1.054 326 G CA 0.747 45.906 45.100 0.098 0.000 1.123 326 G HN 0.809 nan 8.290 nan 0.000 0.512 327 Y N -0.070 120.188 120.300 -0.069 0.000 2.496 327 Y HA 0.310 4.860 4.550 0.000 0.000 0.313 327 Y C 2.462 178.200 175.900 -0.269 0.000 1.184 327 Y CA 0.326 58.176 58.100 -0.418 0.000 1.275 327 Y CB 0.252 38.284 38.460 -0.712 0.000 1.103 327 Y HN 0.388 nan 8.280 nan 0.000 0.513 328 G N -0.306 108.468 108.800 -0.042 0.000 2.462 328 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 328 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 328 G C 0.989 175.642 174.900 -0.413 0.000 1.121 328 G CA 0.773 45.750 45.100 -0.205 0.000 0.758 328 G HN 0.428 nan 8.290 nan 0.000 0.559 329 F N 1.240 121.130 119.950 -0.100 0.000 2.641 329 F HA 0.556 5.083 4.527 0.000 0.000 0.302 329 F C 1.556 177.349 175.800 -0.011 0.000 1.098 329 F CA -0.824 57.145 58.000 -0.052 0.000 1.318 329 F CB 0.264 39.235 39.000 -0.049 0.000 1.035 329 F HN 0.126 nan 8.300 nan 0.000 0.551 330 A N 0.897 123.752 122.820 0.058 0.000 2.511 330 A HA 0.296 4.616 4.320 0.000 0.000 0.242 330 A C -0.877 176.940 177.584 0.388 0.000 1.069 330 A CA 0.243 52.353 52.037 0.122 0.000 0.763 330 A CB -0.188 18.685 19.000 -0.213 0.000 1.001 330 A HN 0.285 nan 8.150 nan 0.000 0.498 331 F N 2.239 122.330 119.950 0.234 0.000 2.547 331 F HA 0.513 5.040 4.527 -0.000 0.000 0.316 331 F C 0.313 175.994 175.800 -0.198 0.000 1.121 331 F CA -0.884 57.155 58.000 0.065 0.000 0.911 331 F CB 1.654 40.692 39.000 0.063 0.000 1.179 331 F HN 0.605 nan 8.300 nan 0.000 0.443 332 R N 5.579 125.374 120.500 -1.176 0.000 2.429 332 R HA 0.089 4.429 4.340 0.000 0.000 0.302 332 R C 0.016 175.615 176.300 -1.168 0.000 1.268 332 R CA -0.101 55.188 56.100 -1.352 0.000 1.090 332 R CB -0.141 29.428 30.300 -1.219 0.000 1.102 332 R HN 0.870 nan 8.270 nan 0.000 0.522 333 Y N 0.707 120.533 120.300 -0.790 0.000 2.519 333 Y HA 0.137 4.687 4.550 0.000 0.000 0.287 333 Y C 0.658 176.264 175.900 -0.491 0.000 1.128 333 Y CA -0.441 57.364 58.100 -0.492 0.000 1.282 333 Y CB 0.195 38.513 38.460 -0.237 0.000 1.027 333 Y HN 0.323 nan 8.280 nan 0.000 0.551 334 C N 4.495 123.041 119.300 -1.256 0.000 3.206 334 C HA 0.447 4.907 4.460 0.000 0.000 0.206 334 C C -2.563 172.088 174.990 -0.566 0.000 1.836 334 C CA -2.183 56.227 59.018 -1.012 0.000 1.382 334 C CB -1.091 25.831 27.740 -1.364 0.000 2.405 334 C HN 0.233 nan 8.230 nan 0.000 0.516 335 P HA 0.113 nan 4.420 nan 0.000 0.263 335 P C 0.586 177.764 177.300 -0.204 0.000 1.195 335 P CA 1.484 64.403 63.100 -0.303 0.000 0.762 335 P CB 0.658 32.198 31.700 -0.265 0.000 0.799 336 S N 2.373 117.978 115.700 -0.158 0.000 3.473 336 S HA -0.203 4.267 4.470 0.000 0.000 0.339 336 S C 1.243 175.784 174.600 -0.099 0.000 1.148 336 S CA 1.371 59.509 58.200 -0.104 0.000 0.969 336 S CB -2.177 60.977 63.200 -0.077 0.000 0.936 336 S HN 1.090 nan 8.310 nan 0.000 0.530 337 G N -1.040 107.677 108.800 -0.138 0.000 2.159 337 G HA2 -0.004 3.956 3.960 0.000 0.000 0.256 337 G HA3 -0.004 3.956 3.960 0.000 0.000 0.256 337 G C -0.146 174.698 174.900 -0.092 0.000 0.977 337 G CA 0.841 45.875 45.100 -0.110 0.000 0.652 337 G HN 1.603 nan 8.290 nan 0.000 0.531 338 K N 0.944 121.277 120.400 -0.111 0.000 2.281 338 K HA 0.633 4.953 4.320 0.000 0.000 0.272 338 K C 0.106 176.659 176.600 -0.078 0.000 1.048 338 K CA -0.548 55.705 56.287 -0.056 0.000 0.898 338 K CB 0.573 33.050 32.500 -0.037 0.000 1.128 338 K HN 0.547 nan 8.250 nan 0.000 0.460 339 H N 2.122 121.138 119.070 -0.089 0.000 2.886 339 H HA 0.113 4.669 4.556 0.000 0.000 0.329 339 H C 0.330 175.668 175.328 0.017 0.000 1.044 339 H CA 0.339 56.346 56.048 -0.068 0.000 1.456 339 H CB 1.202 30.973 29.762 0.015 0.000 1.464 339 H HN 0.461 nan 8.280 nan 0.000 0.573 340 V N 4.493 124.472 119.914 0.108 0.000 2.843 340 V HA 0.082 4.202 4.120 0.000 0.000 0.305 340 V C 0.244 176.647 176.094 0.515 0.000 1.120 340 V CA 0.332 62.802 62.300 0.284 0.000 1.254 340 V CB 0.014 32.031 31.823 0.323 0.000 0.901 340 V HN 0.929 nan 8.190 nan 0.000 0.503 341 A N 5.928 128.956 122.820 0.347 0.000 2.388 341 A HA 0.383 4.703 4.320 0.000 0.000 0.257 341 A C -0.472 177.308 177.584 0.328 0.000 1.095 341 A CA -0.439 51.787 52.037 0.314 0.000 0.791 341 A CB 0.062 19.165 19.000 0.171 0.000 1.029 341 A HN 1.101 nan 8.150 nan 0.000 0.489 342 Y N 2.762 123.106 120.300 0.073 0.000 2.650 342 Y HA 0.376 4.926 4.550 0.000 0.000 0.342 342 Y C -0.538 175.258 175.900 -0.173 0.000 1.110 342 Y CA 0.616 58.499 58.100 -0.361 0.000 1.438 342 Y CB 0.208 38.318 38.460 -0.584 0.000 1.181 342 Y HN 0.319 nan 8.280 nan 0.000 0.526 343 V N 7.033 126.650 119.914 -0.495 0.000 2.462 343 V HA 0.162 4.282 4.120 0.000 0.000 0.288 343 V C -0.505 175.313 176.094 -0.461 0.000 1.020 343 V CA -1.188 60.907 62.300 -0.342 0.000 0.857 343 V CB 1.341 33.092 31.823 -0.121 0.000 1.013 343 V HN 0.693 nan 8.190 nan 0.000 0.431 344 E N 2.738 122.643 120.200 -0.491 0.000 2.413 344 E HA 0.389 4.739 4.350 0.000 0.000 0.263 344 E C 1.296 177.781 176.600 -0.193 0.000 1.015 344 E CA 0.775 56.969 56.400 -0.343 0.000 0.916 344 E CB 0.762 30.334 29.700 -0.213 0.000 0.947 344 E HN 1.074 nan 8.360 nan 0.000 0.440 345 G N 2.280 110.981 108.800 -0.165 0.000 2.168 345 G HA2 -0.390 3.570 3.960 0.000 0.000 0.263 345 G HA3 -0.390 3.570 3.960 0.000 0.000 0.263 345 G C 1.044 175.888 174.900 -0.093 0.000 0.977 345 G CA 0.785 45.818 45.100 -0.112 0.000 0.659 345 G HN 0.624 nan 8.290 nan 0.000 0.533 346 S N -0.971 114.661 115.700 -0.113 0.000 2.453 346 S HA 0.253 4.723 4.470 0.000 0.000 0.231 346 S C 1.152 175.721 174.600 -0.052 0.000 1.005 346 S CA 1.146 59.304 58.200 -0.071 0.000 0.949 346 S CB 0.277 63.436 63.200 -0.068 0.000 0.774 346 S HN 0.748 nan 8.310 nan 0.000 0.510 347 R N 0.116 120.567 120.500 -0.081 0.000 2.888 347 R HA 0.531 4.871 4.340 0.000 0.000 0.264 347 R C -0.783 175.482 176.300 -0.059 0.000 1.045 347 R CA -0.655 55.409 56.100 -0.060 0.000 0.962 347 R CB 1.217 31.453 30.300 -0.106 0.000 1.210 347 R HN 0.115 nan 8.270 nan 0.000 0.479 348 S N 2.422 118.112 115.700 -0.016 0.000 2.546 348 S HA 0.103 4.573 4.470 0.000 0.000 0.290 348 S C -1.900 172.663 174.600 -0.062 0.000 1.290 348 S CA -0.916 57.282 58.200 -0.004 0.000 1.069 348 S CB 0.322 63.563 63.200 0.069 0.000 0.846 348 S HN 0.270 nan 8.310 nan 0.000 0.495 349 P HA 0.256 nan 4.420 nan 0.000 0.276 349 P C -0.633 176.496 177.300 -0.284 0.000 1.252 349 P CA -0.057 62.831 63.100 -0.354 0.000 0.802 349 P CB 0.195 31.532 31.700 -0.604 0.000 1.035 350 H N -2.677 116.380 119.070 -0.021 0.000 2.862 350 H HA -0.108 4.448 4.556 0.000 0.000 0.290 350 H C -0.322 174.980 175.328 -0.042 0.000 1.211 350 H CA 0.541 56.551 56.048 -0.063 0.000 1.140 350 H CB -2.298 27.489 29.762 0.041 0.000 1.341 350 H HN 0.535 nan 8.280 nan 0.000 0.392 351 E N 1.360 121.577 120.200 0.027 0.000 2.220 351 E HA 0.419 4.769 4.350 0.000 0.000 0.272 351 E C 1.377 177.857 176.600 -0.201 0.000 1.099 351 E CA 1.181 57.648 56.400 0.111 0.000 0.907 351 E CB 1.097 30.914 29.700 0.196 0.000 1.022 351 E HN 0.710 nan 8.360 nan 0.000 0.428 352 G N 3.552 112.090 108.800 -0.436 0.000 2.434 352 G HA2 -0.194 3.766 3.960 0.000 0.000 0.671 352 G HA3 -0.194 3.766 3.960 0.000 0.000 0.671 352 G C -0.846 173.868 174.900 -0.311 0.000 1.280 352 G CA -0.818 43.752 45.100 -0.884 0.000 0.975 352 G HN 0.512 nan 8.290 nan 0.000 0.510 353 D N 0.509 120.788 120.400 -0.203 0.000 2.382 353 D HA 0.195 4.835 4.640 0.000 0.000 0.259 353 D C 1.999 178.301 176.300 0.003 0.000 1.224 353 D CA -0.116 53.887 54.000 0.006 0.000 0.894 353 D CB 0.750 41.655 40.800 0.174 0.000 1.127 353 D HN 0.397 nan 8.370 nan 0.000 0.487 354 L N 3.279 124.494 121.223 -0.013 0.000 2.127 354 L HA -0.168 4.172 4.340 0.000 0.000 0.211 354 L C 2.232 179.063 176.870 -0.065 0.000 1.089 354 L CA 1.065 55.890 54.840 -0.026 0.000 0.757 354 L CB -0.218 41.839 42.059 -0.003 0.000 0.899 354 L HN 0.549 nan 8.230 nan 0.000 0.434 355 E N -0.360 119.751 120.200 -0.149 0.000 2.274 355 E HA -0.156 4.194 4.350 0.000 0.000 0.194 355 E C 1.371 177.621 176.600 -0.583 0.000 0.996 355 E CA 0.902 57.063 56.400 -0.397 0.000 0.840 355 E CB 0.240 29.508 29.700 -0.720 0.000 0.772 355 E HN 0.452 nan 8.360 nan 0.000 0.491 356 F N -0.116 119.903 119.950 0.115 0.000 2.784 356 F HA 0.248 4.775 4.527 0.000 0.000 0.323 356 F C 0.811 176.742 175.800 0.219 0.000 1.085 356 F CA -0.611 57.516 58.000 0.213 0.000 1.196 356 F CB 0.259 39.330 39.000 0.119 0.000 1.053 356 F HN -0.070 nan 8.300 nan 0.000 0.578 357 I N -0.551 120.102 120.570 0.138 0.000 2.823 357 I HA 0.397 4.567 4.170 0.000 0.000 0.290 357 I C 0.810 176.968 176.117 0.069 0.000 1.091 357 I CA -0.741 60.559 61.300 0.001 0.000 1.365 357 I CB 0.720 38.577 38.000 -0.239 0.000 1.427 357 I HN 0.045 nan 8.210 nan 0.000 0.583 358 S N 4.662 120.383 115.700 0.035 0.000 2.614 358 S HA 0.241 4.711 4.470 0.000 0.000 0.265 358 S C 1.013 175.681 174.600 0.114 0.000 1.303 358 S CA -0.788 57.473 58.200 0.103 0.000 1.000 358 S CB 1.287 64.518 63.200 0.052 0.000 0.935 358 S HN 0.748 nan 8.310 nan 0.000 0.551 359 M N 1.161 120.860 119.600 0.165 0.000 2.149 359 M HA -0.112 4.368 4.480 0.000 0.000 0.261 359 M C 1.379 177.755 176.300 0.126 0.000 1.064 359 M CA 1.471 56.870 55.300 0.165 0.000 1.102 359 M CB -1.732 30.929 32.600 0.102 0.000 1.369 359 M HN 0.713 nan 8.290 nan 0.000 0.408 360 D N 0.312 120.778 120.400 0.111 0.000 2.123 360 D HA -0.125 4.515 4.640 0.000 0.000 0.196 360 D C 2.261 178.555 176.300 -0.011 0.000 0.992 360 D CA 1.151 55.206 54.000 0.090 0.000 0.833 360 D CB -0.292 40.624 40.800 0.194 0.000 0.954 360 D HN 0.346 nan 8.370 nan 0.000 0.455 361 L N 0.292 121.488 121.223 -0.045 0.000 2.072 361 L HA -0.132 4.208 4.340 0.000 0.000 0.205 361 L C 2.470 179.233 176.870 -0.180 0.000 1.079 361 L CA 0.850 55.609 54.840 -0.135 0.000 0.752 361 L CB -0.388 41.570 42.059 -0.168 0.000 0.906 361 L HN 0.139 nan 8.230 nan 0.000 0.436 362 H N 0.666 119.696 119.070 -0.066 0.000 2.426 362 H HA -0.151 4.405 4.556 0.000 0.000 0.298 362 H C 1.626 176.794 175.328 -0.267 0.000 1.107 362 H CA 1.270 57.262 56.048 -0.093 0.000 1.298 362 H CB 0.055 29.848 29.762 0.051 0.000 1.377 362 H HN 0.335 nan 8.280 nan 0.000 0.519 363 K N -0.362 120.010 120.400 -0.048 0.000 2.417 363 K HA 0.131 4.451 4.320 0.000 0.000 0.196 363 K C 0.840 177.337 176.600 -0.171 0.000 1.023 363 K CA 0.384 56.612 56.287 -0.099 0.000 1.122 363 K CB 0.834 33.303 32.500 -0.050 0.000 0.850 363 K HN 0.319 nan 8.250 nan 0.000 0.521 364 G N 1.707 110.387 108.800 -0.199 0.000 2.198 364 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 364 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 364 G C 0.210 174.984 174.900 -0.210 0.000 1.025 364 G CA -0.134 44.850 45.100 -0.193 0.000 0.769 364 G HN 0.344 nan 8.290 nan 0.000 0.507 365 C N 0.354 119.513 119.300 -0.234 0.000 2.534 365 C HA 0.663 5.123 4.460 0.000 0.000 0.385 365 C C 1.659 176.520 174.990 -0.215 0.000 1.264 365 C CA -0.047 58.809 59.018 -0.269 0.000 2.342 365 C CB 0.652 28.192 27.740 -0.333 0.000 2.564 365 C HN 0.986 nan 8.230 nan 0.000 0.603 366 G N 3.893 112.574 108.800 -0.198 0.000 2.272 366 G HA2 0.340 4.300 3.960 0.000 0.000 0.247 366 G HA3 0.340 4.300 3.960 0.000 0.000 0.247 366 G C -2.315 172.484 174.900 -0.167 0.000 1.272 366 G CA -0.253 44.559 45.100 -0.480 0.000 0.921 366 G HN 0.621 nan 8.290 nan 0.000 0.495 367 P HA 0.141 nan 4.420 nan 0.000 0.271 367 P C 0.144 177.469 177.300 0.042 0.000 1.220 367 P CA -0.144 62.929 63.100 -0.046 0.000 0.768 367 P CB 1.477 33.140 31.700 -0.062 0.000 0.848 368 S N 3.219 118.868 115.700 -0.084 0.000 2.776 368 S HA 0.414 4.884 4.470 0.000 0.000 0.306 368 S C 1.332 175.663 174.600 -0.448 0.000 1.114 368 S CA -0.834 57.163 58.200 -0.340 0.000 0.973 368 S CB 1.278 64.153 63.200 -0.542 0.000 1.250 368 S HN 0.274 nan 8.310 nan 0.000 0.549 369 R N 0.707 120.809 120.500 -0.663 0.000 2.127 369 R HA -0.081 4.259 4.340 0.000 0.000 0.238 369 R C 2.548 178.656 176.300 -0.319 0.000 1.134 369 R CA 1.774 57.429 56.100 -0.743 0.000 0.975 369 R CB -0.490 29.374 30.300 -0.726 0.000 0.865 369 R HN 0.784 nan 8.270 nan 0.000 0.447 370 R N -0.041 120.334 120.500 -0.209 0.000 2.189 370 R HA 0.034 4.374 4.340 0.000 0.000 0.223 370 R C 1.805 178.064 176.300 -0.068 0.000 1.092 370 R CA 1.580 57.612 56.100 -0.112 0.000 0.989 370 R CB -0.256 30.006 30.300 -0.065 0.000 0.876 370 R HN -0.055 nan 8.270 nan 0.000 0.457 371 S N 1.250 116.916 115.700 -0.056 0.000 2.356 371 S HA -0.113 4.357 4.470 0.000 0.000 0.223 371 S C 1.193 175.785 174.600 -0.012 0.000 1.032 371 S CA 1.521 59.709 58.200 -0.020 0.000 1.005 371 S CB -0.238 62.960 63.200 -0.003 0.000 0.867 371 S HN 0.399 nan 8.310 nan 0.000 0.449 372 D N 1.061 121.475 120.400 0.023 0.000 2.117 372 D HA -0.025 4.615 4.640 0.000 0.000 0.198 372 D C 1.821 178.159 176.300 0.064 0.000 0.982 372 D CA 0.721 54.773 54.000 0.087 0.000 0.828 372 D CB -0.330 40.612 40.800 0.236 0.000 0.967 372 D HN 0.176 nan 8.370 nan 0.000 0.464 373 L N 0.840 122.103 121.223 0.066 0.000 2.093 373 L HA -0.120 4.221 4.340 0.000 0.000 0.208 373 L C 2.389 179.271 176.870 0.020 0.000 1.085 373 L CA 1.406 56.291 54.840 0.076 0.000 0.755 373 L CB -0.593 41.464 42.059 -0.004 0.000 0.904 373 L HN 0.030 nan 8.230 nan 0.000 0.435 374 Q N -1.578 118.160 119.800 -0.104 0.000 2.119 374 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 374 Q C 2.356 178.028 176.000 -0.547 0.000 0.972 374 Q CA 1.566 57.188 55.803 -0.301 0.000 0.847 374 Q CB -0.103 28.455 28.738 -0.301 0.000 0.903 374 Q HN 0.416 nan 8.270 nan 0.000 0.433 375 S N 1.068 116.608 115.700 -0.267 0.000 2.368 375 S HA -0.138 4.332 4.470 0.000 0.000 0.225 375 S C 1.808 176.355 174.600 -0.089 0.000 1.030 375 S CA 0.914 59.061 58.200 -0.089 0.000 0.999 375 S CB -0.248 62.970 63.200 0.030 0.000 0.844 375 S HN 0.255 nan 8.310 nan 0.000 0.459 376 L N 2.175 123.338 121.223 -0.100 0.000 2.083 376 L HA 0.018 4.358 4.340 0.000 0.000 0.209 376 L C 2.182 178.919 176.870 -0.221 0.000 1.083 376 L CA 1.971 56.710 54.840 -0.168 0.000 0.752 376 L CB -1.349 40.676 42.059 -0.057 0.000 0.899 376 L HN 0.285 nan 8.230 nan 0.000 0.433 377 G N -1.235 107.555 108.800 -0.016 0.000 2.459 377 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 377 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 377 G C 1.361 176.294 174.900 0.055 0.000 1.183 377 G CA 1.139 46.290 45.100 0.084 0.000 0.776 377 G HN 0.448 nan 8.290 nan 0.000 0.552 378 Y N 0.546 120.884 120.300 0.064 0.000 2.165 378 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 378 Y C 3.204 179.087 175.900 -0.028 0.000 1.155 378 Y CA -0.033 58.114 58.100 0.078 0.000 1.164 378 Y CB -1.405 37.236 38.460 0.301 0.000 0.978 378 Y HN 0.213 nan 8.280 nan 0.000 0.513 379 C N 0.028 119.253 119.300 -0.125 0.000 2.393 379 C HA -0.285 4.175 4.460 0.000 0.000 0.276 379 C C 2.943 177.070 174.990 -1.438 0.000 1.215 379 C CA 1.336 59.756 59.018 -0.996 0.000 1.743 379 C CB -1.294 25.659 27.740 -1.312 0.000 2.044 379 C HN 0.555 nan 8.230 nan 0.000 0.464 380 M N -0.035 118.993 119.600 -0.952 0.000 2.082 380 M HA -0.197 4.283 4.480 0.000 0.000 0.258 380 M C 2.150 178.292 176.300 -0.264 0.000 1.069 380 M CA 1.872 56.835 55.300 -0.562 0.000 1.102 380 M CB -0.590 31.789 32.600 -0.369 0.000 1.336 380 M HN 0.416 nan 8.290 nan 0.000 0.404 381 L N -0.220 120.948 121.223 -0.092 0.000 1.989 381 L HA -0.257 4.083 4.340 0.000 0.000 0.211 381 L C 2.587 179.523 176.870 0.111 0.000 1.071 381 L CA 1.352 56.276 54.840 0.140 0.000 0.749 381 L CB -0.681 41.508 42.059 0.217 0.000 0.890 381 L HN 0.208 nan 8.230 nan 0.000 0.431 382 K N -0.457 119.957 120.400 0.025 0.000 2.057 382 K HA -0.201 4.119 4.320 0.000 0.000 0.207 382 K C 1.869 178.606 176.600 0.228 0.000 1.049 382 K CA 1.545 57.910 56.287 0.130 0.000 0.931 382 K CB -0.300 32.346 32.500 0.243 0.000 0.714 382 K HN 0.224 nan 8.250 nan 0.000 0.440 383 W N 0.518 121.819 121.300 0.001 0.000 2.402 383 W HA 0.017 4.677 4.660 0.000 0.000 0.286 383 W C 1.795 178.240 176.519 -0.125 0.000 1.221 383 W CA 0.510 57.818 57.345 -0.061 0.000 1.257 383 W CB -0.890 28.509 29.460 -0.102 0.000 1.120 383 W HN 0.090 nan 8.180 nan 0.000 0.551 384 L N -1.697 119.492 121.223 -0.056 0.000 2.102 384 L HA -0.144 4.196 4.340 0.000 0.000 0.202 384 L C 1.907 178.502 176.870 -0.459 0.000 1.076 384 L CA 1.214 55.797 54.840 -0.428 0.000 0.761 384 L CB -0.618 40.854 42.059 -0.979 0.000 0.921 384 L HN -0.113 nan 8.230 nan 0.000 0.444 385 Y N -1.086 119.300 120.300 0.143 0.000 2.442 385 Y HA 0.357 4.907 4.550 0.000 0.000 0.250 385 Y C 1.738 177.740 175.900 0.171 0.000 1.113 385 Y CA 0.025 58.202 58.100 0.129 0.000 1.273 385 Y CB 0.139 38.668 38.460 0.116 0.000 1.138 385 Y HN 0.175 nan 8.280 nan 0.000 0.522 386 G N 0.034 109.007 108.800 0.288 0.000 2.159 386 G HA2 -0.306 3.654 3.960 0.000 0.000 0.256 386 G HA3 -0.306 3.654 3.960 0.000 0.000 0.256 386 G C -0.221 174.906 174.900 0.378 0.000 0.977 386 G CA 0.358 45.632 45.100 0.290 0.000 0.652 386 G HN 0.270 nan 8.290 nan 0.000 0.531 387 F N -0.628 119.417 119.950 0.159 0.000 2.665 387 F HA 0.689 5.216 4.527 0.000 0.000 0.308 387 F C -0.808 174.995 175.800 0.006 0.000 1.112 387 F CA -1.057 56.994 58.000 0.085 0.000 0.972 387 F CB 1.158 40.245 39.000 0.145 0.000 1.295 387 F HN 0.058 nan 8.300 nan 0.000 0.440 388 L N 5.812 126.456 121.223 -0.966 0.000 2.333 388 L HA 0.514 4.854 4.340 0.000 0.000 0.269 388 L C -1.825 174.015 176.870 -1.716 0.000 1.010 388 L CA -1.943 52.028 54.840 -1.450 0.000 0.818 388 L CB 2.275 43.224 42.059 -1.850 0.000 1.306 388 L HN 0.410 nan 8.230 nan 0.000 0.430 389 P HA -0.157 nan 4.420 nan 0.000 0.218 389 P C 0.470 177.456 177.300 -0.524 0.000 1.146 389 P CA 1.446 64.010 63.100 -0.893 0.000 0.813 389 P CB -0.001 31.317 31.700 -0.636 0.000 0.778 390 W N -3.449 117.527 121.300 -0.539 0.000 3.127 390 W HA 0.372 5.032 4.660 0.000 0.000 0.344 390 W C 1.196 177.444 176.519 -0.452 0.000 1.151 390 W CA -0.028 57.069 57.345 -0.413 0.000 1.765 390 W CB -1.813 27.408 29.460 -0.399 0.000 1.085 390 W HN -0.341 nan 8.180 nan 0.000 0.596 391 T N 2.023 116.048 114.554 -0.882 0.000 2.699 391 T HA -0.266 4.084 4.350 0.000 0.000 0.268 391 T C 1.347 175.876 174.700 -0.284 0.000 1.036 391 T CA 2.041 63.718 62.100 -0.706 0.000 1.147 391 T CB -0.342 67.823 68.868 -1.171 0.000 0.862 391 T HN 0.176 nan 8.240 nan 0.000 0.446 392 N N -0.031 118.584 118.700 -0.142 0.000 2.383 392 N HA 0.104 4.844 4.740 0.000 0.000 0.192 392 N C 1.000 176.518 175.510 0.014 0.000 1.141 392 N CA 0.048 53.123 53.050 0.042 0.000 0.851 392 N CB -0.310 38.289 38.487 0.187 0.000 0.976 392 N HN 0.429 nan 8.380 nan 0.000 0.465 393 C N 0.048 119.339 119.300 -0.014 0.000 2.634 393 C HA 0.279 4.739 4.460 0.000 0.000 0.268 393 C C 1.126 176.102 174.990 -0.025 0.000 1.322 393 C CA -0.690 58.323 59.018 -0.008 0.000 1.737 393 C CB -0.711 27.031 27.740 0.003 0.000 1.976 393 C HN 0.288 nan 8.230 nan 0.000 0.547 394 L N 2.826 124.031 121.223 -0.029 0.000 2.514 394 L HA 0.124 4.464 4.340 0.000 0.000 0.280 394 L C -1.000 175.856 176.870 -0.024 0.000 1.223 394 L CA -0.312 54.508 54.840 -0.033 0.000 0.864 394 L CB 0.013 42.050 42.059 -0.036 0.000 1.118 394 L HN 0.108 nan 8.230 nan 0.000 0.494 395 P HA 0.034 nan 4.420 nan 0.000 0.266 395 P C -0.275 176.985 177.300 -0.066 0.000 1.381 395 P CA -0.077 63.000 63.100 -0.037 0.000 0.940 395 P CB 0.151 31.838 31.700 -0.021 0.000 1.435 396 N N 1.359 120.017 118.700 -0.070 0.000 2.415 396 N HA 0.020 4.760 4.740 0.000 0.000 0.246 396 N C 1.255 176.680 175.510 -0.141 0.000 1.078 396 N CA 0.268 53.264 53.050 -0.090 0.000 0.942 396 N CB 0.771 39.221 38.487 -0.062 0.000 1.140 396 N HN -0.049 nan 8.380 nan 0.000 0.501 397 T N 0.796 115.226 114.554 -0.206 0.000 2.720 397 T HA -0.200 4.150 4.350 0.000 0.000 0.268 397 T C 1.327 175.866 174.700 -0.269 0.000 1.037 397 T CA 1.283 63.194 62.100 -0.315 0.000 1.144 397 T CB -0.302 68.200 68.868 -0.611 0.000 0.864 397 T HN 0.642 nan 8.240 nan 0.000 0.444 398 E N 1.165 121.265 120.200 -0.166 0.000 2.085 398 E HA -0.235 4.115 4.350 0.000 0.000 0.194 398 E C 1.729 178.247 176.600 -0.136 0.000 0.994 398 E CA 1.706 58.032 56.400 -0.124 0.000 0.801 398 E CB -0.188 29.469 29.700 -0.071 0.000 0.743 398 E HN 0.543 nan 8.360 nan 0.000 0.453 399 D N 0.252 120.580 120.400 -0.121 0.000 2.123 399 D HA -0.116 4.524 4.640 0.000 0.000 0.200 399 D C 2.103 178.324 176.300 -0.132 0.000 0.976 399 D CA 0.831 54.775 54.000 -0.095 0.000 0.831 399 D CB -0.223 40.541 40.800 -0.059 0.000 0.974 399 D HN 0.313 nan 8.370 nan 0.000 0.469 400 I N 0.558 121.007 120.570 -0.202 0.000 2.226 400 I HA -0.255 3.915 4.170 0.000 0.000 0.245 400 I C 2.490 178.308 176.117 -0.498 0.000 1.100 400 I CA 0.936 62.046 61.300 -0.317 0.000 1.374 400 I CB -0.169 37.613 38.000 -0.362 0.000 1.057 400 I HN -0.069 nan 8.210 nan 0.000 0.413 401 M N 0.122 119.422 119.600 -0.500 0.000 2.132 401 M HA -0.211 4.269 4.480 0.000 0.000 0.263 401 M C 2.335 178.475 176.300 -0.267 0.000 1.065 401 M CA 1.607 56.628 55.300 -0.465 0.000 1.122 401 M CB -0.349 32.025 32.600 -0.376 0.000 1.365 401 M HN 0.010 nan 8.290 nan 0.000 0.411 402 K N 0.400 120.693 120.400 -0.180 0.000 2.074 402 K HA -0.205 4.115 4.320 0.000 0.000 0.209 402 K C 2.022 178.584 176.600 -0.063 0.000 1.048 402 K CA 1.601 57.832 56.287 -0.093 0.000 0.926 402 K CB -0.072 32.393 32.500 -0.059 0.000 0.713 402 K HN 0.213 nan 8.250 nan 0.000 0.444 403 Q N 0.430 120.186 119.800 -0.074 0.000 2.137 403 Q HA -0.030 4.310 4.340 0.000 0.000 0.198 403 Q C 1.971 177.974 176.000 0.005 0.000 0.960 403 Q CA 1.354 57.187 55.803 0.049 0.000 0.847 403 Q CB -0.014 28.834 28.738 0.184 0.000 0.915 403 Q HN 0.393 nan 8.270 nan 0.000 0.448 404 K N 0.398 120.561 120.400 -0.395 0.000 2.057 404 K HA -0.177 4.143 4.320 0.000 0.000 0.206 404 K C 2.115 178.666 176.600 -0.083 0.000 1.050 404 K CA 1.125 57.088 56.287 -0.540 0.000 0.935 404 K CB 0.039 32.041 32.500 -0.830 0.000 0.715 404 K HN -0.005 nan 8.250 nan 0.000 0.439 405 Q N 1.767 121.519 119.800 -0.079 0.000 2.124 405 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 405 Q C 1.845 177.878 176.000 0.056 0.000 0.977 405 Q CA 1.701 57.503 55.803 -0.000 0.000 0.850 405 Q CB -0.035 28.688 28.738 -0.024 0.000 0.901 405 Q HN 0.136 nan 8.270 nan 0.000 0.429 406 K N -1.090 119.355 120.400 0.075 0.000 2.063 406 K HA -0.180 4.140 4.320 0.000 0.000 0.208 406 K C 1.921 178.622 176.600 0.168 0.000 1.048 406 K CA 1.466 57.821 56.287 0.113 0.000 0.928 406 K CB -0.393 32.185 32.500 0.130 0.000 0.713 406 K HN 0.313 nan 8.250 nan 0.000 0.442 407 F N 0.946 120.962 119.950 0.110 0.000 2.259 407 F HA -0.140 4.387 4.527 0.000 0.000 0.298 407 F C 1.843 177.732 175.800 0.148 0.000 1.088 407 F CA 0.793 58.896 58.000 0.172 0.000 1.358 407 F CB 0.093 39.274 39.000 0.302 0.000 1.040 407 F HN -0.192 nan 8.300 nan 0.000 0.505 408 V N 0.190 120.252 119.914 0.246 0.000 2.343 408 V HA -0.296 3.824 4.120 0.000 0.000 0.247 408 V C 1.965 178.075 176.094 0.026 0.000 1.051 408 V CA 2.169 64.550 62.300 0.134 0.000 1.036 408 V CB -0.638 31.254 31.823 0.116 0.000 0.654 408 V HN 0.242 nan 8.190 nan 0.000 0.451 409 D N -0.104 120.309 120.400 0.022 0.000 2.117 409 D HA -0.103 4.537 4.640 0.000 0.000 0.197 409 D C 1.436 177.712 176.300 -0.040 0.000 0.987 409 D CA 1.425 55.422 54.000 -0.006 0.000 0.829 409 D CB 0.003 40.808 40.800 0.008 0.000 0.961 409 D HN 0.399 nan 8.370 nan 0.000 0.460 410 K N 0.016 120.371 120.400 -0.074 0.000 2.896 410 K HA 0.229 4.549 4.320 0.000 0.000 0.228 410 K C -2.910 173.529 176.600 -0.268 0.000 1.151 410 K CA -1.409 54.808 56.287 -0.116 0.000 1.035 410 K CB 1.618 34.087 32.500 -0.052 0.000 1.263 410 K HN -0.223 nan 8.250 nan 0.000 0.574 411 P HA 0.119 nan 4.420 nan 0.000 0.261 411 P C -0.212 176.852 177.300 -0.393 0.000 1.183 411 P CA 0.177 62.743 63.100 -0.889 0.000 0.761 411 P CB 1.214 32.572 31.700 -0.570 0.000 0.785 412 G N 3.040 111.700 108.800 -0.233 0.000 2.548 412 G HA2 0.519 4.479 3.960 0.000 0.000 0.301 412 G HA3 0.519 4.479 3.960 0.000 0.000 0.301 412 G C -3.304 171.797 174.900 0.335 0.000 1.349 412 G CA -1.057 44.083 45.100 0.067 0.000 0.792 412 G HN 0.151 nan 8.290 nan 0.000 0.481 413 P HA 0.478 nan 4.420 nan 0.000 0.269 413 P C -0.912 176.747 177.300 0.598 0.000 1.217 413 P CA 0.097 63.336 63.100 0.232 0.000 0.783 413 P CB 0.228 31.915 31.700 -0.022 0.000 0.898 414 F N -1.731 118.509 119.950 0.484 0.000 2.645 414 F HA 0.598 5.125 4.527 0.000 0.000 0.310 414 F C -1.174 174.712 175.800 0.143 0.000 1.102 414 F CA -1.627 56.589 58.000 0.359 0.000 0.952 414 F CB 0.406 39.548 39.000 0.237 0.000 1.326 414 F HN -0.067 nan 8.300 nan 0.000 0.456 415 V N 2.207 122.080 119.914 -0.067 0.000 2.583 415 V HA 0.565 4.685 4.120 0.000 0.000 0.287 415 V C 0.914 176.959 176.094 -0.081 0.000 1.051 415 V CA 0.165 62.251 62.300 -0.356 0.000 1.010 415 V CB 0.824 32.290 31.823 -0.596 0.000 0.988 415 V HN 1.114 nan 8.190 nan 0.000 0.478 416 G N 4.700 113.371 108.800 -0.214 0.000 2.588 416 G HA2 0.338 4.298 3.960 0.000 0.000 0.278 416 G HA3 0.338 4.298 3.960 0.000 0.000 0.278 416 G C -1.424 173.124 174.900 -0.587 0.000 1.307 416 G CA -0.741 44.107 45.100 -0.421 0.000 1.016 416 G HN 0.626 nan 8.290 nan 0.000 0.503 417 P HA 0.094 nan 4.420 nan 0.000 0.242 417 P C 0.374 177.496 177.300 -0.298 0.000 1.197 417 P CA 0.357 63.106 63.100 -0.585 0.000 0.765 417 P CB 0.065 31.390 31.700 -0.625 0.000 0.936 418 C N -1.108 118.037 119.300 -0.259 0.000 2.859 418 C HA 0.621 5.081 4.460 0.000 0.000 0.256 418 C C 1.659 176.462 174.990 -0.311 0.000 1.660 418 C CA -0.016 58.891 59.018 -0.185 0.000 1.755 418 C CB -0.739 26.965 27.740 -0.060 0.000 3.127 418 C HN 0.394 nan 8.230 nan 0.000 0.494 419 G N 0.873 109.467 108.800 -0.344 0.000 2.179 419 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 419 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 419 G C -0.260 174.324 174.900 -0.527 0.000 0.977 419 G CA 0.267 45.107 45.100 -0.433 0.000 0.641 419 G HN 0.700 nan 8.290 nan 0.000 0.533 420 H N -1.111 117.818 119.070 -0.234 0.000 2.502 420 H HA 0.484 5.040 4.556 0.000 0.000 0.327 420 H C 0.131 175.332 175.328 -0.213 0.000 1.099 420 H CA -0.470 55.473 56.048 -0.176 0.000 1.323 420 H CB 0.502 30.202 29.762 -0.104 0.000 1.450 420 H HN 0.347 nan 8.280 nan 0.000 0.502 421 W N 3.080 124.371 121.300 -0.016 0.000 2.210 421 W HA 0.170 4.830 4.660 0.000 0.000 0.330 421 W C -0.111 176.280 176.519 -0.214 0.000 1.334 421 W CA -0.048 57.229 57.345 -0.114 0.000 1.227 421 W CB 0.287 29.692 29.460 -0.093 0.000 1.178 421 W HN 0.371 nan 8.180 nan 0.000 0.560 422 I N 4.333 124.822 120.570 -0.135 0.000 2.339 422 I HA 0.338 4.508 4.170 0.000 0.000 0.290 422 I C -0.040 175.788 176.117 -0.481 0.000 0.994 422 I CA -0.952 60.069 61.300 -0.466 0.000 1.191 422 I CB 0.932 38.421 38.000 -0.852 0.000 1.343 422 I HN 0.273 nan 8.210 nan 0.000 0.458 423 R N 6.514 126.756 120.500 -0.430 0.000 2.358 423 R HA 0.401 4.741 4.340 0.000 0.000 0.309 423 R C -2.561 173.515 176.300 -0.373 0.000 1.026 423 R CA -1.794 54.126 56.100 -0.300 0.000 0.909 423 R CB 1.001 31.192 30.300 -0.182 0.000 1.153 423 R HN 0.280 nan 8.270 nan 0.000 0.515 424 P HA -0.097 nan 4.420 nan 0.000 0.265 424 P C 0.117 177.456 177.300 0.065 0.000 1.187 424 P CA 0.170 63.233 63.100 -0.062 0.000 0.766 424 P CB 0.615 32.437 31.700 0.204 0.000 0.820 425 S N 0.959 116.781 115.700 0.204 0.000 2.572 425 S HA -0.056 4.414 4.470 0.000 0.000 0.267 425 S C 1.342 176.009 174.600 0.110 0.000 1.361 425 S CA -0.184 58.103 58.200 0.145 0.000 1.009 425 S CB 0.392 63.695 63.200 0.171 0.000 0.888 425 S HN 0.624 nan 8.310 nan 0.000 0.553 426 E N 0.940 121.186 120.200 0.076 0.000 2.118 426 E HA -0.168 4.182 4.350 0.000 0.000 0.195 426 E C 1.719 178.370 176.600 0.085 0.000 0.992 426 E CA 1.748 58.187 56.400 0.065 0.000 0.804 426 E CB -0.551 29.176 29.700 0.044 0.000 0.741 426 E HN 0.851 nan 8.360 nan 0.000 0.458 427 T N 1.367 115.976 114.554 0.091 0.000 2.652 427 T HA -0.182 4.168 4.350 0.000 0.000 0.267 427 T C 1.698 176.482 174.700 0.139 0.000 1.039 427 T CA 1.143 63.303 62.100 0.100 0.000 1.153 427 T CB -0.280 68.636 68.868 0.080 0.000 0.863 427 T HN 0.095 nan 8.240 nan 0.000 0.428 428 L N 1.278 122.595 121.223 0.156 0.000 2.046 428 L HA -0.049 4.291 4.340 0.000 0.000 0.208 428 L C 2.487 179.502 176.870 0.242 0.000 1.077 428 L CA 1.643 56.606 54.840 0.206 0.000 0.747 428 L CB -1.066 41.138 42.059 0.242 0.000 0.896 428 L HN 0.309 nan 8.230 nan 0.000 0.432 429 Q N -0.688 119.224 119.800 0.187 0.000 2.077 429 Q HA -0.285 4.055 4.340 0.000 0.000 0.206 429 Q C 2.181 178.254 176.000 0.121 0.000 0.989 429 Q CA 2.204 58.094 55.803 0.144 0.000 0.853 429 Q CB -0.200 28.590 28.738 0.087 0.000 0.907 429 Q HN 0.502 nan 8.270 nan 0.000 0.418 430 K N -0.382 120.088 120.400 0.116 0.000 2.057 430 K HA -0.190 4.130 4.320 0.000 0.000 0.206 430 K C 1.961 178.621 176.600 0.101 0.000 1.050 430 K CA 1.309 57.649 56.287 0.088 0.000 0.935 430 K CB -0.256 32.293 32.500 0.082 0.000 0.715 430 K HN 0.212 nan 8.250 nan 0.000 0.439 431 Y N 1.758 122.089 120.300 0.050 0.000 2.114 431 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 431 Y C 1.841 177.772 175.900 0.051 0.000 1.143 431 Y CA 1.475 59.602 58.100 0.045 0.000 1.135 431 Y CB -0.172 38.318 38.460 0.049 0.000 0.980 431 Y HN -0.080 nan 8.280 nan 0.000 0.499 432 L N -0.060 121.308 121.223 0.242 0.000 2.046 432 L HA -0.228 4.112 4.340 0.000 0.000 0.208 432 L C 2.413 179.308 176.870 0.042 0.000 1.077 432 L CA 1.677 56.643 54.840 0.209 0.000 0.747 432 L CB -0.507 41.768 42.059 0.361 0.000 0.896 432 L HN 0.128 nan 8.230 nan 0.000 0.432 433 K N -0.456 119.951 120.400 0.012 0.000 2.057 433 K HA -0.133 4.187 4.320 0.000 0.000 0.207 433 K C 2.020 178.580 176.600 -0.068 0.000 1.049 433 K CA 1.173 57.440 56.287 -0.033 0.000 0.931 433 K CB -0.179 32.306 32.500 -0.023 0.000 0.714 433 K HN 0.061 nan 8.250 nan 0.000 0.440 434 V N 1.004 120.855 119.914 -0.105 0.000 2.270 434 V HA -0.227 3.893 4.120 0.000 0.000 0.245 434 V C 2.287 178.266 176.094 -0.191 0.000 1.043 434 V CA 1.974 64.185 62.300 -0.150 0.000 1.014 434 V CB -0.469 31.247 31.823 -0.180 0.000 0.645 434 V HN 0.280 nan 8.190 nan 0.000 0.447 435 V N -2.712 117.032 119.914 -0.284 0.000 2.667 435 V HA -0.150 3.970 4.120 0.000 0.000 0.252 435 V C 2.249 178.269 176.094 -0.122 0.000 1.065 435 V CA 1.472 63.614 62.300 -0.263 0.000 1.083 435 V CB -0.688 30.891 31.823 -0.406 0.000 0.692 435 V HN 0.383 nan 8.190 nan 0.000 0.468 436 M N 1.075 120.639 119.600 -0.060 0.000 2.476 436 M HA 0.219 4.699 4.480 0.000 0.000 0.262 436 M C 2.043 178.331 176.300 -0.020 0.000 1.079 436 M CA 1.585 56.887 55.300 0.003 0.000 1.104 436 M CB -1.191 31.442 32.600 0.056 0.000 1.409 436 M HN 0.590 nan 8.290 nan 0.000 0.467 437 A N -0.248 122.542 122.820 -0.051 0.000 2.348 437 A HA 0.345 4.665 4.320 0.000 0.000 0.224 437 A C 0.908 178.458 177.584 -0.057 0.000 1.227 437 A CA -0.295 51.712 52.037 -0.050 0.000 0.885 437 A CB -0.148 18.819 19.000 -0.055 0.000 0.933 437 A HN 0.330 nan 8.150 nan 0.000 0.506 438 L N 1.677 122.858 121.223 -0.070 0.000 2.456 438 L HA 0.182 4.522 4.340 0.000 0.000 0.272 438 L C 1.332 178.176 176.870 -0.043 0.000 1.189 438 L CA -0.140 54.655 54.840 -0.074 0.000 0.846 438 L CB 0.859 42.855 42.059 -0.104 0.000 1.111 438 L HN 0.430 nan 8.230 nan 0.000 0.475 439 T N -0.970 113.558 114.554 -0.043 0.000 2.828 439 T HA 0.019 4.369 4.350 0.000 0.000 0.290 439 T C 0.921 175.634 174.700 0.021 0.000 1.019 439 T CA -0.200 61.889 62.100 -0.018 0.000 1.031 439 T CB 0.536 69.383 68.868 -0.035 0.000 1.001 439 T HN 0.499 nan 8.240 nan 0.000 0.531 440 Y N 1.479 121.731 120.300 -0.080 0.000 2.224 440 Y HA -0.043 4.507 4.550 0.000 0.000 0.289 440 Y C 2.057 177.928 175.900 -0.049 0.000 1.146 440 Y CA 1.882 59.975 58.100 -0.013 0.000 1.182 440 Y CB -0.184 38.292 38.460 0.028 0.000 0.983 440 Y HN 0.795 nan 8.280 nan 0.000 0.524 441 E N -0.053 120.030 120.200 -0.196 0.000 2.476 441 E HA 0.056 4.406 4.350 0.000 0.000 0.199 441 E C 0.171 176.663 176.600 -0.180 0.000 1.021 441 E CA 0.045 56.135 56.400 -0.517 0.000 0.907 441 E CB 0.035 29.456 29.700 -0.464 0.000 0.974 441 E HN 0.392 nan 8.360 nan 0.000 0.489 442 E N 2.126 122.268 120.200 -0.097 0.000 2.384 442 E HA -0.011 4.339 4.350 0.000 0.000 0.266 442 E C -0.276 176.301 176.600 -0.038 0.000 1.012 442 E CA -0.225 56.141 56.400 -0.057 0.000 0.901 442 E CB 0.545 30.204 29.700 -0.069 0.000 0.967 442 E HN -0.103 nan 8.360 nan 0.000 0.435 443 K N 5.892 126.292 120.400 0.001 0.000 2.378 443 K HA 0.157 4.477 4.320 0.000 0.000 0.288 443 K C -2.292 174.237 176.600 -0.119 0.000 1.057 443 K CA -1.624 54.673 56.287 0.018 0.000 0.971 443 K CB 0.485 33.049 32.500 0.107 0.000 0.975 443 K HN 0.273 nan 8.250 nan 0.000 0.475 444 P HA 0.007 nan 4.420 nan 0.000 0.267 444 P C -2.534 174.467 177.300 -0.499 0.000 1.200 444 P CA -1.167 61.637 63.100 -0.494 0.000 0.772 444 P CB 0.159 31.406 31.700 -0.755 0.000 0.855 445 P HA 0.069 nan 4.420 nan 0.000 0.231 445 P C 0.061 177.318 177.300 -0.072 0.000 1.811 445 P CA -0.102 62.924 63.100 -0.124 0.000 1.051 445 P CB -0.306 31.349 31.700 -0.075 0.000 1.951 446 Y N 1.830 122.164 120.300 0.058 0.000 2.128 446 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 446 Y C 2.765 178.708 175.900 0.071 0.000 1.154 446 Y CA 2.099 60.246 58.100 0.077 0.000 1.149 446 Y CB -1.462 37.055 38.460 0.095 0.000 0.976 446 Y HN 0.267 nan 8.280 nan 0.000 0.505 447 A N -0.154 122.801 122.820 0.226 0.000 1.902 447 A HA -0.229 4.091 4.320 0.000 0.000 0.217 447 A C 2.352 179.999 177.584 0.105 0.000 1.181 447 A CA 1.796 53.918 52.037 0.140 0.000 0.623 447 A CB -0.831 18.231 19.000 0.104 0.000 0.818 447 A HN 0.560 nan 8.150 nan 0.000 0.443 448 M N -0.540 119.109 119.600 0.081 0.000 2.117 448 M HA -0.096 4.384 4.480 0.000 0.000 0.262 448 M C 1.899 178.243 176.300 0.072 0.000 1.065 448 M CA 1.593 56.928 55.300 0.058 0.000 1.114 448 M CB -0.293 32.324 32.600 0.027 0.000 1.361 448 M HN 0.412 nan 8.290 nan 0.000 0.408 449 L N -0.423 120.849 121.223 0.082 0.000 2.017 449 L HA -0.234 4.106 4.340 0.000 0.000 0.208 449 L C 2.765 179.745 176.870 0.182 0.000 1.073 449 L CA 1.590 56.512 54.840 0.137 0.000 0.745 449 L CB -0.741 41.398 42.059 0.132 0.000 0.894 449 L HN 0.358 nan 8.230 nan 0.000 0.432 450 R N -0.002 120.596 120.500 0.163 0.000 2.075 450 R HA -0.132 4.208 4.340 0.000 0.000 0.232 450 R C 2.190 178.550 176.300 0.100 0.000 1.126 450 R CA 1.361 57.543 56.100 0.136 0.000 0.963 450 R CB -0.066 30.317 30.300 0.138 0.000 0.858 450 R HN 0.361 nan 8.270 nan 0.000 0.435 451 N N 0.996 119.751 118.700 0.092 0.000 2.061 451 N HA -0.228 4.512 4.740 0.000 0.000 0.193 451 N C 1.408 176.958 175.510 0.068 0.000 1.030 451 N CA 1.797 54.890 53.050 0.072 0.000 0.856 451 N CB -0.660 37.866 38.487 0.064 0.000 1.023 451 N HN 0.327 nan 8.380 nan 0.000 0.424 452 N N 0.688 119.436 118.700 0.080 0.000 2.120 452 N HA -0.035 4.705 4.740 0.000 0.000 0.188 452 N C 1.594 177.149 175.510 0.076 0.000 1.024 452 N CA 0.852 53.950 53.050 0.080 0.000 0.852 452 N CB -0.185 38.360 38.487 0.096 0.000 1.003 452 N HN 0.186 nan 8.380 nan 0.000 0.424 453 L N 0.021 121.293 121.223 0.083 0.000 2.093 453 L HA -0.053 4.287 4.340 0.000 0.000 0.208 453 L C 2.370 179.259 176.870 0.032 0.000 1.085 453 L CA 1.194 56.063 54.840 0.048 0.000 0.755 453 L CB -0.520 41.553 42.059 0.024 0.000 0.904 453 L HN 0.404 nan 8.230 nan 0.000 0.435 454 E N 0.464 120.687 120.200 0.039 0.000 2.358 454 E HA -0.125 4.225 4.350 0.000 0.000 0.195 454 E C 2.125 178.744 176.600 0.032 0.000 1.010 454 E CA 0.685 57.104 56.400 0.031 0.000 0.856 454 E CB 0.202 29.926 29.700 0.040 0.000 0.795 454 E HN 0.442 nan 8.360 nan 0.000 0.504 455 A N 0.719 123.561 122.820 0.037 0.000 1.969 455 A HA -0.117 4.203 4.320 0.000 0.000 0.218 455 A C 1.997 179.598 177.584 0.029 0.000 1.169 455 A CA 0.654 52.711 52.037 0.034 0.000 0.635 455 A CB -0.317 18.706 19.000 0.038 0.000 0.810 455 A HN 0.313 nan 8.150 nan 0.000 0.445 456 L N -0.240 121.000 121.223 0.029 0.000 2.056 456 L HA -0.031 4.309 4.340 0.000 0.000 0.207 456 L C 2.336 179.217 176.870 0.018 0.000 1.078 456 L CA 1.430 56.285 54.840 0.025 0.000 0.749 456 L CB -0.465 41.610 42.059 0.027 0.000 0.901 456 L HN 0.396 nan 8.230 nan 0.000 0.433 457 L N -1.398 119.834 121.223 0.015 0.000 2.083 457 L HA -0.248 4.092 4.340 0.000 0.000 0.209 457 L C 2.553 179.431 176.870 0.014 0.000 1.083 457 L CA 1.141 55.986 54.840 0.009 0.000 0.752 457 L CB -0.574 41.486 42.059 0.002 0.000 0.899 457 L HN 0.378 nan 8.230 nan 0.000 0.433 458 Q N -0.041 119.770 119.800 0.019 0.000 2.096 458 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 458 Q C 1.790 177.801 176.000 0.018 0.000 0.982 458 Q CA 1.680 57.495 55.803 0.021 0.000 0.850 458 Q CB -0.099 28.653 28.738 0.024 0.000 0.901 458 Q HN 0.529 nan 8.270 nan 0.000 0.422 459 D N 0.513 120.923 120.400 0.018 0.000 2.178 459 D HA -0.126 4.514 4.640 0.000 0.000 0.201 459 D C 1.555 177.863 176.300 0.013 0.000 0.980 459 D CA 0.961 54.970 54.000 0.016 0.000 0.842 459 D CB -0.058 40.752 40.800 0.017 0.000 0.948 459 D HN 0.276 nan 8.370 nan 0.000 0.472 460 L N 0.307 121.537 121.223 0.012 0.000 2.599 460 L HA 0.141 4.481 4.340 0.000 0.000 0.230 460 L C 0.300 177.176 176.870 0.009 0.000 1.141 460 L CA -0.033 54.813 54.840 0.009 0.000 0.877 460 L CB -0.220 41.843 42.059 0.006 0.000 1.009 460 L HN -0.098 nan 8.230 nan 0.000 0.447 461 R N -0.372 120.135 120.500 0.012 0.000 3.405 461 R HA -0.155 4.185 4.340 0.000 0.000 0.258 461 R C -0.725 175.583 176.300 0.013 0.000 1.030 461 R CA 0.169 56.277 56.100 0.013 0.000 0.691 461 R CB -2.311 27.996 30.300 0.012 0.000 1.093 461 R HN 0.155 nan 8.270 nan 0.000 0.448 462 V N 0.340 120.260 119.914 0.011 0.000 2.555 462 V HA 0.363 4.483 4.120 0.000 0.000 0.302 462 V C 0.438 176.538 176.094 0.011 0.000 1.038 462 V CA -0.584 61.721 62.300 0.009 0.000 0.887 462 V CB 2.033 33.856 31.823 -0.000 0.000 0.991 462 V HN 0.324 nan 8.190 nan 0.000 0.434 463 S N 4.966 120.677 115.700 0.018 0.000 2.541 463 S HA 0.482 4.952 4.470 0.000 0.000 0.283 463 S C -1.632 172.964 174.600 -0.006 0.000 1.196 463 S CA -1.476 56.741 58.200 0.029 0.000 1.062 463 S CB 1.766 65.005 63.200 0.064 0.000 1.009 463 S HN 0.525 nan 8.310 nan 0.000 0.502 464 P HA -0.118 nan 4.420 nan 0.000 0.216 464 P C 0.170 177.284 177.300 -0.310 0.000 1.154 464 P CA 1.599 64.576 63.100 -0.203 0.000 0.865 464 P CB -0.079 31.454 31.700 -0.277 0.000 0.789 465 Y N -1.524 118.790 120.300 0.023 0.000 2.461 465 Y HA 0.079 4.629 4.550 0.000 0.000 0.277 465 Y C 0.884 176.792 175.900 0.014 0.000 1.182 465 Y CA -0.525 57.587 58.100 0.021 0.000 1.276 465 Y CB -0.461 38.015 38.460 0.028 0.000 1.087 465 Y HN -0.089 nan 8.280 nan 0.000 0.519 466 D N 1.240 121.696 120.400 0.094 0.000 2.362 466 D HA 0.048 4.688 4.640 0.000 0.000 0.238 466 D C -2.232 174.087 176.300 0.031 0.000 1.212 466 D CA -1.402 52.631 54.000 0.055 0.000 0.902 466 D CB 0.147 40.965 40.800 0.029 0.000 1.180 466 D HN -0.041 nan 8.370 nan 0.000 0.445 467 P HA -0.007 nan 4.420 nan 0.000 0.266 467 P C 0.847 178.138 177.300 -0.014 0.000 1.193 467 P CA -0.183 62.920 63.100 0.006 0.000 0.770 467 P CB 0.536 32.238 31.700 0.003 0.000 0.836 468 I N 1.143 121.696 120.570 -0.029 0.000 2.928 468 I HA 0.009 4.179 4.170 0.000 0.000 0.266 468 I C 1.517 177.605 176.117 -0.049 0.000 1.234 468 I CA 1.096 62.366 61.300 -0.050 0.000 1.483 468 I CB -1.909 36.048 38.000 -0.072 0.000 1.097 468 I HN 0.690 nan 8.210 nan 0.000 0.455 469 G N 2.068 110.844 108.800 -0.039 0.000 2.298 469 G HA2 -0.254 3.706 3.960 0.000 0.000 0.287 469 G HA3 -0.254 3.706 3.960 0.000 0.000 0.287 469 G C 0.153 175.025 174.900 -0.047 0.000 1.075 469 G CA -0.026 45.053 45.100 -0.036 0.000 0.960 469 G HN 0.316 nan 8.290 nan 0.000 0.502 470 L N 0.483 121.672 121.223 -0.056 0.000 2.439 470 L HA 0.474 4.814 4.340 0.000 0.000 0.259 470 L C -1.126 175.713 176.870 -0.052 0.000 1.129 470 L CA -2.155 52.643 54.840 -0.069 0.000 0.803 470 L CB 0.669 42.674 42.059 -0.090 0.000 1.161 470 L HN 0.056 nan 8.230 nan 0.000 0.462 471 P HA 0.077 nan 4.420 nan 0.000 0.269 471 P C -0.046 177.231 177.300 -0.037 0.000 1.252 471 P CA 0.034 63.112 63.100 -0.038 0.000 0.780 471 P CB 1.005 32.684 31.700 -0.034 0.000 0.829 472 M N 0.000 119.582 119.600 -0.030 0.000 2.572 472 M HA 0.000 4.480 4.480 0.000 0.000 0.227 472 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 472 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 472 M HN 0.000 nan 8.290 nan 0.000 0.411