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 3f3t_1_B DATA FIRST_RESID 256 DATA SEQUENCE AKDAWEIPRE SLRLEVKLGQ XXXGEVWMGT WNGTTRVAIK TLKPXXXSPE DATA SEQUENCE AFLQEAQVMK KLRHEKLVQL YAVVSEEPIY IVTEYMSKGC LLDFLKGEMG DATA SEQUENCE KYLRLPQLVD MAAQIASGMA YVERMNYVHR DLRAANILVG ENLVCKVADF DATA SEQUENCE GLARLXXXXX XXXXXXXXFP IKWTAPEAAL YGRFTIKSDV WSFGILLTEL DATA SEQUENCE TTKGRVPYPG MVNREVLDQV ERGYRMPCPP ECPESLHDLM CQCWRKDPEE DATA SEQUENCE RPTFEYLQAF LEDYFTSTEP QYQPGENL 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 256 A HA 0.000 nan 4.320 nan 0.000 0.244 256 A C 0.000 177.613 177.584 0.048 0.000 1.274 256 A CA 0.000 52.059 52.037 0.036 0.000 0.836 256 A CB 0.000 19.020 19.000 0.033 0.000 0.831 257 K N 2.482 122.915 120.400 0.055 0.000 2.219 257 K HA 0.477 4.798 4.320 0.001 0.000 0.258 257 K C -0.448 176.202 176.600 0.083 0.000 1.008 257 K CA 0.372 56.704 56.287 0.074 0.000 0.928 257 K CB 0.157 32.706 32.500 0.082 0.000 0.983 257 K HN 0.572 nan 8.250 nan 0.000 0.484 258 D N 0.421 120.890 120.400 0.116 0.000 2.478 258 D HA 0.324 4.964 4.640 0.001 0.000 0.263 258 D C 0.516 176.894 176.300 0.129 0.000 1.153 258 D CA -0.475 53.603 54.000 0.129 0.000 1.038 258 D CB 0.653 41.560 40.800 0.178 0.000 1.120 258 D HN 0.492 nan 8.370 nan 0.000 0.564 259 A N -0.720 122.142 122.820 0.070 0.000 2.216 259 A HA -0.045 4.275 4.320 0.001 0.000 0.214 259 A C 1.502 179.066 177.584 -0.032 0.000 1.160 259 A CA 0.367 52.393 52.037 -0.018 0.000 0.725 259 A CB -1.125 17.805 19.000 -0.115 0.000 0.784 259 A HN 0.664 nan 8.150 nan 0.000 0.472 260 W N 0.436 121.767 121.300 0.053 0.000 2.678 260 W HA 0.083 4.743 4.660 0.001 0.000 0.256 260 W C 0.913 177.481 176.519 0.082 0.000 1.280 260 W CA 0.071 57.451 57.345 0.059 0.000 1.345 260 W CB 0.365 29.848 29.460 0.038 0.000 1.118 260 W HN 0.181 nan 8.180 nan 0.000 0.629 261 E N 1.413 121.780 120.200 0.278 0.000 2.338 261 E HA 0.246 4.596 4.350 0.001 0.000 0.272 261 E C -0.156 176.564 176.600 0.201 0.000 1.029 261 E CA -0.112 56.419 56.400 0.218 0.000 0.872 261 E CB 0.695 30.492 29.700 0.162 0.000 1.015 261 E HN 0.141 nan 8.360 nan 0.000 0.417 262 I N 0.184 120.889 120.570 0.225 0.000 3.042 262 I HA 0.639 4.810 4.170 0.001 0.000 0.310 262 I C -2.690 173.538 176.117 0.185 0.000 1.117 262 I CA -2.710 58.731 61.300 0.235 0.000 1.003 262 I CB 2.175 40.423 38.000 0.414 0.000 1.228 262 I HN 0.174 nan 8.210 nan 0.000 0.443 263 P HA 0.336 nan 4.420 nan 0.000 0.278 263 P C -0.250 177.125 177.300 0.125 0.000 1.258 263 P CA -0.630 62.532 63.100 0.104 0.000 0.811 263 P CB 0.776 32.503 31.700 0.044 0.000 1.063 264 R N 0.405 120.975 120.500 0.115 0.000 2.153 264 R HA -0.027 4.313 4.340 0.001 0.000 0.218 264 R C 1.038 177.343 176.300 0.009 0.000 1.072 264 R CA 1.120 57.277 56.100 0.094 0.000 0.990 264 R CB -0.749 29.650 30.300 0.165 0.000 0.889 264 R HN 0.253 nan 8.270 nan 0.000 0.452 265 E N 1.608 121.808 120.200 0.000 0.000 2.265 265 E HA -0.066 4.284 4.350 0.001 0.000 0.196 265 E C 1.810 178.369 176.600 -0.069 0.000 0.996 265 E CA 1.462 57.840 56.400 -0.037 0.000 0.832 265 E CB -0.017 29.662 29.700 -0.035 0.000 0.756 265 E HN 0.304 nan 8.360 nan 0.000 0.491 266 S N 0.296 115.951 115.700 -0.075 0.000 2.419 266 S HA -0.094 4.376 4.470 0.001 0.000 0.235 266 S C 0.716 175.281 174.600 -0.058 0.000 1.019 266 S CA 0.685 58.782 58.200 -0.172 0.000 0.982 266 S CB -0.154 62.917 63.200 -0.216 0.000 0.789 266 S HN 0.173 nan 8.310 nan 0.000 0.490 267 L N 1.901 123.140 121.223 0.027 0.000 2.282 267 L HA 0.472 4.812 4.340 0.001 0.000 0.288 267 L C 0.362 177.202 176.870 -0.049 0.000 1.033 267 L CA -0.466 54.404 54.840 0.050 0.000 0.807 267 L CB 0.911 42.944 42.059 -0.043 0.000 1.209 267 L HN 0.010 nan 8.230 nan 0.000 0.423 268 R N 5.339 125.831 120.500 -0.015 0.000 2.337 268 R HA 0.488 4.828 4.340 0.001 0.000 0.319 268 R C -1.401 174.872 176.300 -0.045 0.000 0.954 268 R CA -0.672 55.398 56.100 -0.049 0.000 0.840 268 R CB 1.091 31.376 30.300 -0.026 0.000 1.164 268 R HN 0.664 nan 8.270 nan 0.000 0.472 269 L N 2.868 124.022 121.223 -0.115 0.000 2.280 269 L HA 0.516 4.856 4.340 0.001 0.000 0.287 269 L C 0.854 177.750 176.870 0.043 0.000 1.023 269 L CA -0.796 53.992 54.840 -0.087 0.000 0.819 269 L CB 1.741 43.590 42.059 -0.350 0.000 1.212 269 L HN 0.393 nan 8.230 nan 0.000 0.420 270 E N 2.829 123.135 120.200 0.177 0.000 2.038 270 E HA 0.038 4.389 4.350 0.001 0.000 0.190 270 E C 0.588 177.386 176.600 0.329 0.000 0.967 270 E CA 0.876 57.391 56.400 0.191 0.000 0.816 270 E CB 0.289 30.049 29.700 0.100 0.000 0.784 270 E HN 0.517 nan 8.360 nan 0.000 0.456 271 V N 0.521 120.617 119.914 0.303 0.000 2.769 271 V HA 0.446 4.566 4.120 0.001 0.000 0.312 271 V C -0.848 175.175 176.094 -0.117 0.000 1.061 271 V CA -0.960 61.411 62.300 0.120 0.000 0.931 271 V CB 2.309 34.153 31.823 0.035 0.000 1.010 271 V HN 0.066 nan 8.190 nan 0.000 0.433 272 K N 3.619 123.679 120.400 -0.568 0.000 2.172 272 K HA 0.580 4.901 4.320 0.001 0.000 0.276 272 K C -0.077 176.254 176.600 -0.447 0.000 1.013 272 K CA -0.529 55.153 56.287 -1.008 0.000 0.913 272 K CB 1.456 33.236 32.500 -1.201 0.000 1.055 272 K HN 0.834 nan 8.250 nan 0.000 0.461 273 L N 2.232 123.241 121.223 -0.356 0.000 2.717 273 L HA 0.302 4.642 4.340 0.001 0.000 0.239 273 L C 1.103 177.894 176.870 -0.133 0.000 1.086 273 L CA -0.255 54.492 54.840 -0.154 0.000 0.897 273 L CB 0.842 42.879 42.059 -0.037 0.000 1.214 273 L HN 0.775 nan 8.230 nan 0.000 0.508 274 G N -0.038 108.654 108.800 -0.180 0.000 2.940 274 G HA2 0.643 4.603 3.960 0.001 0.000 0.164 274 G HA3 0.643 4.603 3.960 0.001 0.000 0.164 274 G C -0.892 173.947 174.900 -0.102 0.000 1.326 274 G CA -0.086 44.955 45.100 -0.098 0.000 1.020 274 G HN 0.189 nan 8.290 nan 0.000 0.586 280 E N -1.234 119.057 120.200 0.152 0.000 2.369 280 E HA 0.753 5.103 4.350 0.001 0.000 0.270 280 E C -1.715 175.011 176.600 0.211 0.000 0.909 280 E CA -0.880 55.613 56.400 0.154 0.000 0.775 280 E CB 3.062 32.886 29.700 0.208 0.000 1.270 280 E HN 0.645 nan 8.360 nan 0.000 0.445 281 V N 2.617 122.613 119.914 0.137 0.000 2.971 281 V HA 0.619 4.739 4.120 0.001 0.000 0.309 281 V C -1.950 174.185 176.094 0.069 0.000 1.130 281 V CA -0.482 61.928 62.300 0.182 0.000 0.964 281 V CB 1.613 33.505 31.823 0.115 0.000 1.029 281 V HN 0.743 nan 8.190 nan 0.000 0.427 282 W N 4.551 125.902 121.300 0.084 0.000 2.936 282 W HA 0.652 5.312 4.660 0.001 0.000 0.338 282 W C -0.050 176.503 176.519 0.056 0.000 1.121 282 W CA -0.529 56.853 57.345 0.061 0.000 1.209 282 W CB 2.040 31.524 29.460 0.040 0.000 1.420 282 W HN 0.432 nan 8.180 nan 0.000 0.516 283 M N 2.455 122.198 119.600 0.239 0.000 2.250 283 M HA 0.657 5.138 4.480 0.001 0.000 0.344 283 M C 0.249 176.608 176.300 0.099 0.000 1.150 283 M CA 0.580 55.928 55.300 0.081 0.000 1.147 283 M CB 0.588 33.150 32.600 -0.063 0.000 1.498 283 M HN 0.672 nan 8.290 nan 0.000 0.461 284 G N 1.408 110.201 108.800 -0.011 0.000 2.721 284 G HA2 0.666 4.627 3.960 0.001 0.000 0.296 284 G HA3 0.666 4.627 3.960 0.001 0.000 0.296 284 G C -1.823 173.079 174.900 0.004 0.000 1.383 284 G CA -0.474 44.641 45.100 0.024 0.000 0.788 284 G HN 0.572 nan 8.290 nan 0.000 0.500 285 T N 1.366 115.956 114.554 0.059 0.000 3.355 285 T HA 0.370 4.720 4.350 0.001 0.000 0.324 285 T C -1.133 173.671 174.700 0.173 0.000 0.932 285 T CA -0.480 61.678 62.100 0.096 0.000 1.032 285 T CB 0.844 69.736 68.868 0.040 0.000 1.027 285 T HN 0.726 nan 8.240 nan 0.000 0.456 286 W N 5.199 126.490 121.300 -0.014 0.000 2.578 286 W HA 0.451 5.112 4.660 0.001 0.000 0.353 286 W C -0.091 176.415 176.519 -0.021 0.000 1.088 286 W CA -1.403 55.932 57.345 -0.017 0.000 1.235 286 W CB 0.523 29.987 29.460 0.006 0.000 1.362 286 W HN 0.757 nan 8.180 nan 0.000 0.592 287 N N 1.998 120.269 118.700 -0.714 0.000 2.256 287 N HA 0.002 4.742 4.740 0.001 0.000 0.277 287 N C -0.096 174.953 175.510 -0.768 0.000 1.362 287 N CA 0.731 53.308 53.050 -0.788 0.000 0.861 287 N CB 0.148 38.152 38.487 -0.805 0.000 1.136 287 N HN 0.643 nan 8.380 nan 0.000 0.492 288 G N 1.534 110.171 108.800 -0.271 0.000 2.368 288 G HA2 0.306 4.266 3.960 0.001 0.000 0.320 288 G HA3 0.306 4.266 3.960 0.001 0.000 0.320 288 G C 0.335 175.217 174.900 -0.030 0.000 1.158 288 G CA -0.543 44.463 45.100 -0.157 0.000 0.912 288 G HN 0.643 nan 8.290 nan 0.000 0.456 289 T N 1.007 115.556 114.554 -0.008 0.000 3.760 289 T HA -0.213 4.138 4.350 0.001 0.000 0.366 289 T C 0.693 175.449 174.700 0.094 0.000 0.761 289 T CA 1.491 63.614 62.100 0.040 0.000 1.887 289 T CB -1.374 67.501 68.868 0.013 0.000 1.811 289 T HN 0.668 nan 8.240 nan 0.000 0.749 290 T N 2.225 116.901 114.554 0.202 0.000 2.767 290 T HA 0.474 4.825 4.350 0.001 0.000 0.284 290 T C 0.158 174.973 174.700 0.192 0.000 0.973 290 T CA -0.744 61.492 62.100 0.227 0.000 0.996 290 T CB 1.228 70.309 68.868 0.355 0.000 0.927 290 T HN 0.377 nan 8.240 nan 0.000 0.456 291 R N 3.783 124.354 120.500 0.118 0.000 2.291 291 R HA 0.395 4.735 4.340 0.001 0.000 0.333 291 R C -0.423 175.938 176.300 0.102 0.000 1.082 291 R CA -0.217 55.921 56.100 0.062 0.000 0.948 291 R CB -0.736 29.586 30.300 0.036 0.000 1.009 291 R HN 0.506 nan 8.270 nan 0.000 0.460 292 V N 0.718 120.667 119.914 0.058 0.000 3.126 292 V HA 0.986 5.106 4.120 0.001 0.000 0.314 292 V C -0.479 175.663 176.094 0.081 0.000 1.138 292 V CA -0.998 61.365 62.300 0.104 0.000 1.034 292 V CB 1.861 33.721 31.823 0.062 0.000 1.075 292 V HN 0.744 nan 8.190 nan 0.000 0.442 293 A N 1.711 124.605 122.820 0.122 0.000 2.355 293 A HA 0.955 5.276 4.320 0.001 0.000 0.324 293 A C -0.781 176.867 177.584 0.107 0.000 1.117 293 A CA -0.775 51.356 52.037 0.158 0.000 0.785 293 A CB 1.068 20.186 19.000 0.198 0.000 1.254 293 A HN 0.940 nan 8.150 nan 0.000 0.453 294 I N 1.139 121.807 120.570 0.163 0.000 2.478 294 I HA 0.361 4.532 4.170 0.001 0.000 0.287 294 I C -0.300 175.980 176.117 0.272 0.000 1.042 294 I CA -0.344 61.058 61.300 0.169 0.000 1.067 294 I CB 2.201 40.254 38.000 0.089 0.000 1.233 294 I HN 0.621 nan 8.210 nan 0.000 0.431 295 K N 5.139 125.710 120.400 0.284 0.000 2.293 295 K HA 0.475 4.795 4.320 0.001 0.000 0.267 295 K C 0.186 177.108 176.600 0.537 0.000 1.010 295 K CA -0.414 56.083 56.287 0.350 0.000 0.875 295 K CB 1.288 33.915 32.500 0.212 0.000 1.106 295 K HN 0.778 nan 8.250 nan 0.000 0.450 296 T N 0.856 115.696 114.554 0.476 0.000 2.833 296 T HA 0.332 4.683 4.350 0.001 0.000 0.312 296 T C 0.514 175.039 174.700 -0.291 0.000 1.085 296 T CA -0.636 61.611 62.100 0.246 0.000 0.955 296 T CB 0.359 69.359 68.868 0.220 0.000 1.353 296 T HN 0.304 nan 8.240 nan 0.000 0.544 297 L N -1.475 119.362 121.223 -0.644 0.000 2.563 297 L HA 0.692 5.032 4.340 0.001 0.000 0.255 297 L C 1.088 177.658 176.870 -0.499 0.000 1.444 297 L CA -0.961 53.183 54.840 -1.160 0.000 1.526 297 L CB -0.488 40.984 42.059 -0.978 0.000 1.929 297 L HN 0.713 nan 8.230 nan 0.000 0.563 298 K N -0.216 119.953 120.400 -0.386 0.000 2.183 298 K HA 0.317 4.637 4.320 0.001 0.000 0.218 298 K C -1.348 175.172 176.600 -0.134 0.000 1.025 298 K CA 0.091 56.263 56.287 -0.193 0.000 0.944 298 K CB -1.564 30.852 32.500 -0.141 0.000 0.936 298 K HN 0.666 nan 8.250 nan 0.000 0.460 304 P HA 0.076 nan 4.420 nan 0.000 0.217 304 P C 0.843 178.168 177.300 0.043 0.000 1.151 304 P CA 1.292 64.400 63.100 0.012 0.000 0.828 304 P CB 0.023 31.724 31.700 0.003 0.000 0.788 305 E N -1.462 118.766 120.200 0.047 0.000 2.562 305 E HA 0.337 4.687 4.350 0.001 0.000 0.214 305 E C 1.583 178.217 176.600 0.056 0.000 0.979 305 E CA 0.134 56.566 56.400 0.053 0.000 1.002 305 E CB -0.230 29.487 29.700 0.029 0.000 1.048 305 E HN 0.019 nan 8.360 nan 0.000 0.488 306 A N 1.084 123.943 122.820 0.065 0.000 2.015 306 A HA -0.046 4.274 4.320 0.001 0.000 0.219 306 A C 1.761 179.390 177.584 0.075 0.000 1.163 306 A CA 0.711 52.779 52.037 0.050 0.000 0.646 306 A CB -0.691 18.335 19.000 0.042 0.000 0.806 306 A HN 0.368 nan 8.150 nan 0.000 0.448 307 F N 0.200 120.130 119.950 -0.033 0.000 2.163 307 F HA -0.032 4.496 4.527 0.001 0.000 0.297 307 F C 1.924 177.704 175.800 -0.032 0.000 1.094 307 F CA 1.400 59.381 58.000 -0.033 0.000 1.290 307 F CB -0.038 38.942 39.000 -0.034 0.000 1.017 307 F HN 0.248 nan 8.300 nan 0.000 0.483 308 L N 0.675 121.952 121.223 0.090 0.000 2.187 308 L HA -0.230 4.110 4.340 0.001 0.000 0.213 308 L C 2.277 179.098 176.870 -0.081 0.000 1.100 308 L CA 1.787 56.628 54.840 0.001 0.000 0.765 308 L CB -0.734 41.351 42.059 0.044 0.000 0.904 308 L HN 0.420 nan 8.230 nan 0.000 0.437 309 Q N -0.212 119.542 119.800 -0.076 0.000 2.230 309 Q HA -0.252 4.088 4.340 0.001 0.000 0.202 309 Q C 1.973 177.906 176.000 -0.112 0.000 0.963 309 Q CA 1.667 57.424 55.803 -0.076 0.000 0.866 309 Q CB -0.456 28.256 28.738 -0.044 0.000 0.931 309 Q HN 0.728 nan 8.270 nan 0.000 0.452 310 E N 0.748 120.848 120.200 -0.166 0.000 2.031 310 E HA -0.242 4.109 4.350 0.001 0.000 0.193 310 E C 1.951 178.431 176.600 -0.200 0.000 0.994 310 E CA 1.297 57.601 56.400 -0.160 0.000 0.800 310 E CB -0.306 29.269 29.700 -0.209 0.000 0.752 310 E HN 0.511 nan 8.360 nan 0.000 0.447 311 A N 1.002 123.679 122.820 -0.238 0.000 1.908 311 A HA -0.251 4.070 4.320 0.001 0.000 0.218 311 A C 2.149 179.545 177.584 -0.313 0.000 1.181 311 A CA 1.667 53.534 52.037 -0.284 0.000 0.627 311 A CB -0.613 18.243 19.000 -0.240 0.000 0.818 311 A HN 0.293 nan 8.150 nan 0.000 0.445 312 Q N -0.198 119.473 119.800 -0.216 0.000 2.096 312 Q HA -0.162 4.178 4.340 0.001 0.000 0.208 312 Q C 2.281 178.164 176.000 -0.195 0.000 0.993 312 Q CA 1.922 57.620 55.803 -0.175 0.000 0.862 312 Q CB -1.131 27.555 28.738 -0.088 0.000 0.915 312 Q HN 0.512 nan 8.270 nan 0.000 0.416 313 V N 0.437 120.234 119.914 -0.194 0.000 2.667 313 V HA -0.171 3.950 4.120 0.001 0.000 0.252 313 V C 2.245 178.057 176.094 -0.470 0.000 1.065 313 V CA 1.269 63.416 62.300 -0.255 0.000 1.083 313 V CB -0.552 31.160 31.823 -0.186 0.000 0.692 313 V HN 0.316 nan 8.190 nan 0.000 0.468 314 M N -0.536 118.783 119.600 -0.469 0.000 2.374 314 M HA -0.126 4.354 4.480 0.001 0.000 0.264 314 M C 2.151 178.139 176.300 -0.519 0.000 1.067 314 M CA 1.529 56.508 55.300 -0.535 0.000 1.103 314 M CB -0.313 32.021 32.600 -0.442 0.000 1.402 314 M HN 0.262 nan 8.290 nan 0.000 0.444 315 K N 0.133 120.207 120.400 -0.544 0.000 2.155 315 K HA -0.042 4.278 4.320 0.001 0.000 0.203 315 K C 1.222 177.732 176.600 -0.150 0.000 1.052 315 K CA 0.767 56.717 56.287 -0.561 0.000 0.948 315 K CB 0.117 32.257 32.500 -0.601 0.000 0.728 315 K HN 0.162 nan 8.250 nan 0.000 0.448 316 K N 0.770 121.066 120.400 -0.174 0.000 2.493 316 K HA 0.217 4.538 4.320 0.001 0.000 0.207 316 K C -0.521 175.989 176.600 -0.150 0.000 1.033 316 K CA 0.152 56.389 56.287 -0.084 0.000 1.161 316 K CB 0.364 32.838 32.500 -0.043 0.000 0.873 316 K HN 0.083 nan 8.250 nan 0.000 0.491 317 L N 0.673 121.796 121.223 -0.167 0.000 2.439 317 L HA 0.437 4.777 4.340 0.001 0.000 0.270 317 L C -0.674 176.208 176.870 0.022 0.000 0.972 317 L CA -0.697 54.108 54.840 -0.060 0.000 0.836 317 L CB 2.190 44.059 42.059 -0.316 0.000 1.255 317 L HN -0.083 nan 8.230 nan 0.000 0.404 318 R N 3.005 123.577 120.500 0.119 0.000 2.500 318 R HA 0.526 4.866 4.340 0.001 0.000 0.299 318 R C -1.616 174.466 176.300 -0.363 0.000 1.038 318 R CA -0.472 55.586 56.100 -0.070 0.000 0.903 318 R CB 0.954 31.275 30.300 0.035 0.000 1.177 318 R HN 0.671 nan 8.270 nan 0.000 0.455 319 H N 2.774 121.553 119.070 -0.485 0.000 3.112 319 H HA 0.031 4.588 4.556 0.001 0.000 0.347 319 H C -0.151 175.016 175.328 -0.268 0.000 1.188 319 H CA -0.271 55.434 56.048 -0.571 0.000 1.240 319 H CB 2.005 31.133 29.762 -1.058 0.000 1.920 319 H HN 0.865 nan 8.280 nan 0.000 0.535 320 E N 2.408 122.273 120.200 -0.559 0.000 2.338 320 E HA -0.100 4.250 4.350 0.001 0.000 0.197 320 E C -0.031 176.509 176.600 -0.099 0.000 1.007 320 E CA 0.683 56.917 56.400 -0.278 0.000 0.849 320 E CB 0.245 29.771 29.700 -0.290 0.000 0.774 320 E HN 0.177 nan 8.360 nan 0.000 0.506 321 K N 0.801 121.260 120.400 0.098 0.000 2.437 321 K HA 0.329 4.649 4.320 0.001 0.000 0.205 321 K C 0.010 176.689 176.600 0.132 0.000 1.026 321 K CA -0.001 56.376 56.287 0.151 0.000 1.153 321 K CB 0.536 33.149 32.500 0.188 0.000 0.863 321 K HN 0.203 nan 8.250 nan 0.000 0.502 322 L N 0.784 122.077 121.223 0.117 0.000 2.346 322 L HA 0.410 4.750 4.340 0.001 0.000 0.276 322 L C 0.114 177.014 176.870 0.049 0.000 1.006 322 L CA -1.381 53.530 54.840 0.119 0.000 0.817 322 L CB 1.986 44.142 42.059 0.162 0.000 1.272 322 L HN -0.336 nan 8.230 nan 0.000 0.421 323 V N 1.929 121.877 119.914 0.057 0.000 2.557 323 V HA -0.066 4.054 4.120 0.001 0.000 0.301 323 V C 0.350 176.404 176.094 -0.067 0.000 1.026 323 V CA 0.120 62.407 62.300 -0.023 0.000 1.137 323 V CB 0.764 32.577 31.823 -0.017 0.000 0.917 323 V HN 0.781 nan 8.190 nan 0.000 0.484 324 Q N 4.113 123.823 119.800 -0.149 0.000 2.235 324 Q HA 0.483 4.823 4.340 0.001 0.000 0.250 324 Q C -0.894 174.913 176.000 -0.322 0.000 0.909 324 Q CA -0.419 55.280 55.803 -0.173 0.000 0.910 324 Q CB 1.536 30.230 28.738 -0.073 0.000 1.223 324 Q HN 0.671 nan 8.270 nan 0.000 0.432 325 L N 4.748 125.845 121.223 -0.209 0.000 2.331 325 L HA 0.213 4.553 4.340 0.001 0.000 0.278 325 L C -0.577 176.360 176.870 0.112 0.000 1.106 325 L CA 0.344 55.053 54.840 -0.218 0.000 0.824 325 L CB 0.436 42.234 42.059 -0.435 0.000 1.142 325 L HN 0.810 nan 8.230 nan 0.000 0.443 326 Y N 3.777 124.106 120.300 0.048 0.000 2.539 326 Y HA 0.635 5.185 4.550 0.001 0.000 0.284 326 Y C 0.818 176.834 175.900 0.193 0.000 1.134 326 Y CA -0.040 58.105 58.100 0.076 0.000 1.251 326 Y CB -0.199 38.120 38.460 -0.235 0.000 1.260 326 Y HN 0.639 nan 8.280 nan 0.000 0.528 327 A N -0.381 122.588 122.820 0.249 0.000 2.601 327 A HA 0.707 5.027 4.320 0.001 0.000 0.291 327 A C -1.644 176.051 177.584 0.186 0.000 1.075 327 A CA -0.205 51.977 52.037 0.240 0.000 0.671 327 A CB 1.050 20.038 19.000 -0.021 0.000 1.277 327 A HN 0.157 nan 8.150 nan 0.000 0.417 328 V N -1.712 118.344 119.914 0.236 0.000 2.841 328 V HA 0.877 4.998 4.120 0.001 0.000 0.310 328 V C -0.993 175.234 176.094 0.222 0.000 1.090 328 V CA -0.806 61.607 62.300 0.188 0.000 0.930 328 V CB 1.439 33.336 31.823 0.123 0.000 1.014 328 V HN 1.023 nan 8.190 nan 0.000 0.425 329 V N 3.275 123.331 119.914 0.237 0.000 2.350 329 V HA 0.461 4.581 4.120 0.001 0.000 0.285 329 V C 1.175 177.353 176.094 0.140 0.000 1.014 329 V CA 0.671 63.106 62.300 0.225 0.000 0.831 329 V CB 0.984 33.026 31.823 0.364 0.000 1.000 329 V HN 1.180 nan 8.190 nan 0.000 0.433 330 S N 3.639 119.404 115.700 0.108 0.000 2.486 330 S HA 0.175 4.645 4.470 0.001 0.000 0.220 330 S C 0.576 175.199 174.600 0.038 0.000 1.011 330 S CA 0.107 58.352 58.200 0.076 0.000 0.921 330 S CB 0.172 63.418 63.200 0.077 0.000 0.785 330 S HN 0.797 nan 8.310 nan 0.000 0.517 331 E N 1.383 121.598 120.200 0.025 0.000 2.280 331 E HA 0.333 4.683 4.350 0.001 0.000 0.264 331 E C -0.699 175.867 176.600 -0.056 0.000 1.064 331 E CA -0.736 55.661 56.400 -0.004 0.000 0.900 331 E CB 0.656 30.362 29.700 0.010 0.000 1.123 331 E HN 0.516 nan 8.360 nan 0.000 0.418 332 E N 1.457 121.616 120.200 -0.067 0.000 2.290 332 E HA 0.177 4.528 4.350 0.001 0.000 0.277 332 E C -2.177 174.358 176.600 -0.108 0.000 1.035 332 E CA -1.755 54.577 56.400 -0.114 0.000 0.873 332 E CB -0.333 29.313 29.700 -0.090 0.000 1.029 332 E HN 0.135 nan 8.360 nan 0.000 0.419 333 P HA 0.116 nan 4.420 nan 0.000 0.271 333 P C -0.655 176.291 177.300 -0.590 0.000 1.220 333 P CA -0.317 62.576 63.100 -0.344 0.000 0.768 333 P CB 0.548 32.052 31.700 -0.327 0.000 0.848 334 I N 2.670 122.915 120.570 -0.542 0.000 2.321 334 I HA 0.432 4.603 4.170 0.001 0.000 0.291 334 I C -1.173 174.748 176.117 -0.327 0.000 0.998 334 I CA -0.816 60.262 61.300 -0.370 0.000 1.227 334 I CB 0.648 38.590 38.000 -0.098 0.000 1.368 334 I HN 0.186 nan 8.210 nan 0.000 0.466 335 Y N 6.575 126.966 120.300 0.153 0.000 2.549 335 Y HA 0.654 5.204 4.550 0.001 0.000 0.339 335 Y C -0.221 175.794 175.900 0.192 0.000 1.053 335 Y CA -1.039 57.176 58.100 0.192 0.000 1.105 335 Y CB 1.988 40.517 38.460 0.114 0.000 1.258 335 Y HN 0.588 nan 8.280 nan 0.000 0.478 336 I N 1.640 122.417 120.570 0.345 0.000 2.499 336 I HA 0.644 4.814 4.170 0.001 0.000 0.288 336 I C -1.939 174.234 176.117 0.094 0.000 1.048 336 I CA -0.826 60.562 61.300 0.147 0.000 1.062 336 I CB 1.220 39.220 38.000 -0.000 0.000 1.238 336 I HN 0.384 nan 8.210 nan 0.000 0.426 337 V N 6.674 126.609 119.914 0.035 0.000 2.347 337 V HA 0.511 4.632 4.120 0.001 0.000 0.280 337 V C 0.478 176.501 176.094 -0.119 0.000 1.021 337 V CA -0.138 62.148 62.300 -0.023 0.000 0.847 337 V CB 1.316 33.099 31.823 -0.066 0.000 0.990 337 V HN 0.900 nan 8.190 nan 0.000 0.444 338 T N 1.100 115.547 114.554 -0.178 0.000 2.905 338 T HA 0.641 4.992 4.350 0.001 0.000 0.283 338 T C -0.154 174.206 174.700 -0.567 0.000 1.031 338 T CA -0.891 60.956 62.100 -0.420 0.000 1.002 338 T CB 1.663 70.376 68.868 -0.259 0.000 1.200 338 T HN 0.757 nan 8.240 nan 0.000 0.560 339 E N -0.018 119.685 120.200 -0.828 0.000 2.408 339 E HA 0.161 4.512 4.350 0.001 0.000 0.259 339 E C -1.272 175.302 176.600 -0.043 0.000 1.110 339 E CA -0.833 55.337 56.400 -0.383 0.000 0.929 339 E CB 0.254 29.805 29.700 -0.249 0.000 0.971 339 E HN 0.614 nan 8.360 nan 0.000 0.438 340 Y N 2.584 122.865 120.300 -0.032 0.000 2.326 340 Y HA 0.236 4.787 4.550 0.001 0.000 0.337 340 Y C -0.743 175.150 175.900 -0.013 0.000 1.023 340 Y CA -1.244 56.852 58.100 -0.008 0.000 1.143 340 Y CB 1.050 39.531 38.460 0.035 0.000 1.183 340 Y HN 0.438 nan 8.280 nan 0.000 0.485 341 M N 6.239 125.506 119.600 -0.554 0.000 2.080 341 M HA 0.157 4.637 4.480 0.001 0.000 0.350 341 M C 1.029 176.866 176.300 -0.772 0.000 1.143 341 M CA -0.180 54.812 55.300 -0.513 0.000 1.064 341 M CB 0.743 33.174 32.600 -0.282 0.000 1.429 341 M HN 0.825 nan 8.290 nan 0.000 0.418 342 S N 1.446 116.741 115.700 -0.676 0.000 2.507 342 S HA -0.018 4.452 4.470 0.001 0.000 0.235 342 S C 1.055 175.521 174.600 -0.224 0.000 0.988 342 S CA 0.693 58.577 58.200 -0.526 0.000 0.944 342 S CB 0.075 63.203 63.200 -0.120 0.000 0.762 342 S HN 0.501 nan 8.310 nan 0.000 0.526 343 K N 1.238 121.506 120.400 -0.220 0.000 2.387 343 K HA 0.403 4.724 4.320 0.001 0.000 0.203 343 K C 1.288 177.835 176.600 -0.088 0.000 1.030 343 K CA 0.381 56.602 56.287 -0.109 0.000 1.099 343 K CB -0.031 32.353 32.500 -0.193 0.000 0.863 343 K HN 0.471 nan 8.250 nan 0.000 0.529 344 G N 1.448 110.167 108.800 -0.135 0.000 2.598 344 G HA2 -0.325 3.635 3.960 0.001 0.000 0.244 344 G HA3 -0.325 3.635 3.960 0.001 0.000 0.244 344 G C 0.268 175.117 174.900 -0.084 0.000 1.302 344 G CA -0.324 44.730 45.100 -0.076 0.000 0.903 344 G HN 0.426 nan 8.290 nan 0.000 0.575 345 C N -0.715 118.566 119.300 -0.032 0.000 2.459 345 C HA 0.750 5.211 4.460 0.001 0.000 0.374 345 C C 2.070 177.066 174.990 0.011 0.000 1.241 345 C CA 0.025 59.024 59.018 -0.031 0.000 2.352 345 C CB 0.791 28.519 27.740 -0.020 0.000 2.490 345 C HN 1.450 nan 8.230 nan 0.000 0.583 346 L N 2.293 123.513 121.223 -0.006 0.000 2.027 346 L HA -0.005 4.336 4.340 0.001 0.000 0.206 346 L C 2.183 179.132 176.870 0.132 0.000 1.074 346 L CA 1.893 56.764 54.840 0.051 0.000 0.745 346 L CB -1.194 40.873 42.059 0.013 0.000 0.898 346 L HN 0.911 nan 8.230 nan 0.000 0.433 347 L N 0.049 121.319 121.223 0.078 0.000 1.991 347 L HA -0.313 4.027 4.340 0.001 0.000 0.221 347 L C 2.091 179.022 176.870 0.101 0.000 1.079 347 L CA 2.421 57.312 54.840 0.086 0.000 0.778 347 L CB -1.211 40.878 42.059 0.050 0.000 0.893 347 L HN 0.365 nan 8.230 nan 0.000 0.437 348 D N -1.286 119.171 120.400 0.094 0.000 2.178 348 D HA -0.223 4.417 4.640 0.001 0.000 0.201 348 D C 1.993 178.376 176.300 0.139 0.000 0.980 348 D CA 1.453 55.510 54.000 0.094 0.000 0.842 348 D CB -0.297 40.549 40.800 0.076 0.000 0.948 348 D HN 0.455 nan 8.370 nan 0.000 0.472 349 F N 0.658 120.612 119.950 0.007 0.000 2.163 349 F HA -0.111 4.416 4.527 0.001 0.000 0.297 349 F C 1.951 177.764 175.800 0.022 0.000 1.094 349 F CA 0.629 58.637 58.000 0.014 0.000 1.290 349 F CB -0.059 38.945 39.000 0.007 0.000 1.017 349 F HN -0.136 nan 8.300 nan 0.000 0.483 350 L N 1.230 122.555 121.223 0.170 0.000 2.083 350 L HA -0.208 4.132 4.340 0.001 0.000 0.209 350 L C 2.384 179.242 176.870 -0.020 0.000 1.083 350 L CA 1.957 56.830 54.840 0.055 0.000 0.752 350 L CB -1.153 40.969 42.059 0.106 0.000 0.899 350 L HN 0.286 nan 8.230 nan 0.000 0.433 351 K N -1.745 118.656 120.400 0.002 0.000 2.356 351 K HA 0.157 4.478 4.320 0.001 0.000 0.195 351 K C 1.144 177.717 176.600 -0.046 0.000 1.037 351 K CA 0.574 56.852 56.287 -0.015 0.000 1.014 351 K CB -0.139 32.369 32.500 0.013 0.000 0.815 351 K HN 0.213 nan 8.250 nan 0.000 0.507 352 G N 1.410 110.171 108.800 -0.064 0.000 2.508 352 G HA2 -0.058 3.903 3.960 0.001 0.000 0.278 352 G HA3 -0.058 3.903 3.960 0.001 0.000 0.278 352 G C 0.359 175.192 174.900 -0.111 0.000 1.389 352 G CA -0.405 44.654 45.100 -0.069 0.000 1.050 352 G HN 0.144 nan 8.290 nan 0.000 0.522 353 E N -0.906 119.249 120.200 -0.075 0.000 2.219 353 E HA -0.154 4.196 4.350 0.001 0.000 0.198 353 E C 2.278 178.859 176.600 -0.033 0.000 0.998 353 E CA 0.986 57.363 56.400 -0.038 0.000 0.818 353 E CB -0.052 29.660 29.700 0.020 0.000 0.741 353 E HN 0.322 nan 8.360 nan 0.000 0.477 354 M N -0.686 118.801 119.600 -0.187 0.000 2.288 354 M HA -0.013 4.467 4.480 0.001 0.000 0.266 354 M C 2.289 178.422 176.300 -0.278 0.000 1.072 354 M CA 0.966 56.098 55.300 -0.279 0.000 1.132 354 M CB -1.297 30.748 32.600 -0.926 0.000 1.386 354 M HN 0.120 nan 8.290 nan 0.000 0.432 355 G N 2.216 110.835 108.800 -0.303 0.000 2.783 355 G HA2 -0.341 3.619 3.960 0.001 0.000 0.225 355 G HA3 -0.341 3.619 3.960 0.001 0.000 0.225 355 G C 1.455 176.251 174.900 -0.174 0.000 1.191 355 G CA 1.946 46.931 45.100 -0.191 0.000 0.774 355 G HN 0.631 nan 8.290 nan 0.000 0.632 356 K N -0.359 119.869 120.400 -0.287 0.000 2.504 356 K HA 0.041 4.361 4.320 0.001 0.000 0.195 356 K C 1.636 177.965 176.600 -0.452 0.000 1.036 356 K CA 0.951 57.002 56.287 -0.393 0.000 0.984 356 K CB -0.232 31.955 32.500 -0.523 0.000 0.788 356 K HN 0.521 nan 8.250 nan 0.000 0.488 357 Y N 1.004 121.268 120.300 -0.060 0.000 2.462 357 Y HA 0.272 4.822 4.550 0.001 0.000 0.261 357 Y C 0.554 176.446 175.900 -0.013 0.000 1.146 357 Y CA -0.670 57.410 58.100 -0.033 0.000 1.283 357 Y CB 0.337 38.776 38.460 -0.036 0.000 1.090 357 Y HN -0.143 nan 8.280 nan 0.000 0.526 358 L N 2.291 123.567 121.223 0.088 0.000 2.410 358 L HA 0.178 4.518 4.340 0.001 0.000 0.273 358 L C 0.275 177.188 176.870 0.071 0.000 1.144 358 L CA -0.015 54.876 54.840 0.085 0.000 0.863 358 L CB 0.325 42.431 42.059 0.077 0.000 1.140 358 L HN 0.101 nan 8.230 nan 0.000 0.463 359 R N 1.989 122.535 120.500 0.078 0.000 2.943 359 R HA 0.350 4.691 4.340 0.001 0.000 0.246 359 R C 0.978 177.322 176.300 0.072 0.000 1.201 359 R CA -0.956 55.197 56.100 0.088 0.000 1.056 359 R CB 0.774 31.142 30.300 0.114 0.000 1.243 359 R HN 0.556 nan 8.270 nan 0.000 0.498 360 L N 1.673 122.959 121.223 0.105 0.000 1.997 360 L HA -0.200 4.141 4.340 0.001 0.000 0.216 360 L C -0.746 176.140 176.870 0.028 0.000 1.074 360 L CA 2.380 57.267 54.840 0.078 0.000 0.763 360 L CB -1.146 40.979 42.059 0.110 0.000 0.890 360 L HN 0.384 nan 8.230 nan 0.000 0.434 361 P HA -0.182 nan 4.420 nan 0.000 0.215 361 P C 1.335 178.579 177.300 -0.092 0.000 1.153 361 P CA 1.285 64.137 63.100 -0.414 0.000 0.853 361 P CB 0.029 31.387 31.700 -0.569 0.000 0.788 362 Q N -0.752 119.028 119.800 -0.033 0.000 2.124 362 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 362 Q C 2.220 178.252 176.000 0.054 0.000 0.977 362 Q CA 1.283 57.102 55.803 0.026 0.000 0.850 362 Q CB -1.189 27.586 28.738 0.062 0.000 0.901 362 Q HN 0.253 nan 8.270 nan 0.000 0.429 363 L N -0.766 120.491 121.223 0.056 0.000 2.072 363 L HA -0.121 4.219 4.340 0.001 0.000 0.205 363 L C 2.087 178.979 176.870 0.038 0.000 1.079 363 L CA 0.623 55.495 54.840 0.053 0.000 0.752 363 L CB -0.393 41.691 42.059 0.043 0.000 0.906 363 L HN 0.102 nan 8.230 nan 0.000 0.436 364 V N -0.239 119.706 119.914 0.052 0.000 2.358 364 V HA -0.305 3.815 4.120 0.001 0.000 0.246 364 V C 2.325 178.464 176.094 0.074 0.000 1.047 364 V CA 1.990 64.303 62.300 0.021 0.000 1.035 364 V CB -0.547 31.264 31.823 -0.021 0.000 0.658 364 V HN 0.550 nan 8.190 nan 0.000 0.452 365 D N -0.022 120.436 120.400 0.096 0.000 2.123 365 D HA -0.218 4.423 4.640 0.001 0.000 0.196 365 D C 2.180 178.521 176.300 0.069 0.000 0.992 365 D CA 1.748 55.796 54.000 0.080 0.000 0.833 365 D CB -0.009 40.828 40.800 0.060 0.000 0.954 365 D HN 0.415 nan 8.370 nan 0.000 0.455 366 M N 0.651 120.288 119.600 0.061 0.000 2.065 366 M HA -0.190 4.291 4.480 0.001 0.000 0.259 366 M C 2.616 178.966 176.300 0.083 0.000 1.069 366 M CA 1.785 57.117 55.300 0.054 0.000 1.110 366 M CB -0.436 32.193 32.600 0.047 0.000 1.328 366 M HN 0.020 nan 8.290 nan 0.000 0.405 367 A N 0.544 123.419 122.820 0.091 0.000 1.877 367 A HA -0.064 4.256 4.320 0.001 0.000 0.216 367 A C 2.440 180.188 177.584 0.273 0.000 1.186 367 A CA 2.068 54.209 52.037 0.173 0.000 0.620 367 A CB -1.052 18.010 19.000 0.103 0.000 0.822 367 A HN 0.522 nan 8.150 nan 0.000 0.443 368 A N -0.733 122.192 122.820 0.174 0.000 1.917 368 A HA -0.269 4.051 4.320 0.001 0.000 0.219 368 A C 2.129 179.789 177.584 0.127 0.000 1.182 368 A CA 1.864 53.988 52.037 0.146 0.000 0.633 368 A CB -0.634 18.427 19.000 0.102 0.000 0.819 368 A HN 0.684 nan 8.150 nan 0.000 0.448 369 Q N -0.670 119.197 119.800 0.111 0.000 2.030 369 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 369 Q C 2.093 178.154 176.000 0.101 0.000 0.986 369 Q CA 1.761 57.619 55.803 0.092 0.000 0.843 369 Q CB -0.364 28.410 28.738 0.060 0.000 0.904 369 Q HN 0.752 nan 8.270 nan 0.000 0.420 370 I N 0.737 121.389 120.570 0.137 0.000 2.127 370 I HA -0.307 3.863 4.170 0.001 0.000 0.241 370 I C 2.477 178.661 176.117 0.112 0.000 1.075 370 I CA 1.087 62.479 61.300 0.153 0.000 1.334 370 I CB -0.517 37.646 38.000 0.272 0.000 1.040 370 I HN 0.174 nan 8.210 nan 0.000 0.405 371 A N -0.143 122.775 122.820 0.164 0.000 1.927 371 A HA -0.321 3.999 4.320 0.001 0.000 0.220 371 A C 2.496 180.057 177.584 -0.038 0.000 1.185 371 A CA 2.607 54.615 52.037 -0.048 0.000 0.639 371 A CB -0.983 17.985 19.000 -0.053 0.000 0.820 371 A HN 0.466 nan 8.150 nan 0.000 0.451 372 S N -0.830 114.885 115.700 0.025 0.000 2.368 372 S HA 0.028 4.499 4.470 0.001 0.000 0.224 372 S C 2.116 176.668 174.600 -0.079 0.000 1.029 372 S CA 1.619 59.839 58.200 0.033 0.000 0.988 372 S CB -0.877 62.394 63.200 0.120 0.000 0.838 372 S HN 0.747 nan 8.310 nan 0.000 0.462 373 G N 2.033 110.801 108.800 -0.052 0.000 2.513 373 G HA2 -0.241 3.720 3.960 0.001 0.000 0.219 373 G HA3 -0.241 3.720 3.960 0.001 0.000 0.219 373 G C 1.477 176.257 174.900 -0.201 0.000 1.160 373 G CA 1.427 46.454 45.100 -0.122 0.000 0.767 373 G HN 0.479 nan 8.290 nan 0.000 0.571 374 M N 0.845 120.246 119.600 -0.331 0.000 2.288 374 M HA 0.201 4.682 4.480 0.001 0.000 0.266 374 M C 2.997 178.996 176.300 -0.501 0.000 1.072 374 M CA 0.887 55.786 55.300 -0.668 0.000 1.132 374 M CB -1.141 30.446 32.600 -1.689 0.000 1.386 374 M HN 0.318 nan 8.290 nan 0.000 0.432 375 A N -0.473 122.206 122.820 -0.235 0.000 1.940 375 A HA -0.230 4.090 4.320 0.001 0.000 0.219 375 A C 2.151 179.713 177.584 -0.036 0.000 1.176 375 A CA 1.498 53.523 52.037 -0.020 0.000 0.631 375 A CB -1.116 17.913 19.000 0.049 0.000 0.814 375 A HN 0.528 nan 8.150 nan 0.000 0.446 376 Y N 0.466 120.615 120.300 -0.252 0.000 2.163 376 Y HA -0.158 4.393 4.550 0.001 0.000 0.288 376 Y C 2.264 178.091 175.900 -0.122 0.000 1.136 376 Y CA 1.945 59.896 58.100 -0.248 0.000 1.147 376 Y CB -0.325 37.773 38.460 -0.604 0.000 0.987 376 Y HN 0.052 nan 8.280 nan 0.000 0.509 377 V N 1.041 120.893 119.914 -0.103 0.000 2.392 377 V HA -0.318 3.803 4.120 0.001 0.000 0.249 377 V C 2.374 178.450 176.094 -0.030 0.000 1.059 377 V CA 2.298 64.560 62.300 -0.063 0.000 1.051 377 V CB -0.750 31.119 31.823 0.075 0.000 0.658 377 V HN 0.545 nan 8.190 nan 0.000 0.455 378 E N 0.178 120.362 120.200 -0.026 0.000 2.110 378 E HA -0.238 4.113 4.350 0.001 0.000 0.193 378 E C 2.435 179.039 176.600 0.006 0.000 0.988 378 E CA 1.266 57.697 56.400 0.052 0.000 0.804 378 E CB -0.043 29.743 29.700 0.144 0.000 0.745 378 E HN 0.541 nan 8.360 nan 0.000 0.458 379 R N -0.512 119.952 120.500 -0.061 0.000 2.090 379 R HA -0.001 4.339 4.340 0.001 0.000 0.228 379 R C 2.061 178.300 176.300 -0.102 0.000 1.110 379 R CA 1.076 57.134 56.100 -0.071 0.000 0.973 379 R CB -0.044 30.211 30.300 -0.074 0.000 0.869 379 R HN 0.286 nan 8.270 nan 0.000 0.440 380 M N 0.480 119.966 119.600 -0.190 0.000 2.659 380 M HA 0.014 4.495 4.480 0.001 0.000 0.243 380 M C -0.278 176.084 176.300 0.105 0.000 1.111 380 M CA 0.635 55.880 55.300 -0.093 0.000 1.070 380 M CB -1.073 31.364 32.600 -0.271 0.000 1.525 380 M HN 0.182 nan 8.290 nan 0.000 0.517 381 N N -0.454 118.271 118.700 0.042 0.000 2.738 381 N HA -0.225 4.515 4.740 0.001 0.000 0.249 381 N C -1.083 174.387 175.510 -0.068 0.000 1.047 381 N CA 0.309 53.357 53.050 -0.004 0.000 0.707 381 N CB -1.344 37.108 38.487 -0.058 0.000 0.937 381 N HN 0.307 nan 8.380 nan 0.000 0.545 382 Y N -0.890 119.396 120.300 -0.023 0.000 2.654 382 Y HA 0.774 5.324 4.550 0.001 0.000 0.327 382 Y C 0.572 176.515 175.900 0.071 0.000 1.122 382 Y CA -0.801 57.308 58.100 0.015 0.000 1.227 382 Y CB 1.352 39.814 38.460 0.003 0.000 1.370 382 Y HN -0.162 nan 8.280 nan 0.000 0.528 383 V N 0.756 120.840 119.914 0.285 0.000 2.686 383 V HA 0.136 4.256 4.120 0.001 0.000 0.306 383 V C 0.358 176.626 176.094 0.289 0.000 1.065 383 V CA -0.754 61.699 62.300 0.254 0.000 0.894 383 V CB 1.589 33.528 31.823 0.193 0.000 1.004 383 V HN 0.910 nan 8.190 nan 0.000 0.424 384 H N 4.182 123.374 119.070 0.203 0.000 2.317 384 H HA 0.107 4.663 4.556 0.001 0.000 0.304 384 H C 1.501 176.905 175.328 0.127 0.000 1.067 384 H CA 1.973 58.099 56.048 0.130 0.000 1.352 384 H CB 0.415 30.183 29.762 0.010 0.000 1.398 384 H HN 0.712 nan 8.280 nan 0.000 0.510 385 R N -0.868 119.846 120.500 0.357 0.000 3.603 385 R HA -0.160 4.181 4.340 0.001 0.000 0.479 385 R C -0.387 176.187 176.300 0.456 0.000 0.745 385 R CA 1.297 57.605 56.100 0.346 0.000 1.476 385 R CB -1.420 28.926 30.300 0.076 0.000 2.147 385 R HN 0.359 nan 8.270 nan 0.000 0.447 386 D N 0.332 121.055 120.400 0.539 0.000 2.865 386 D HA 0.137 4.778 4.640 0.001 0.000 0.347 386 D C -1.019 175.432 176.300 0.251 0.000 1.498 386 D CA -0.342 53.883 54.000 0.374 0.000 0.787 386 D CB 0.300 41.214 40.800 0.190 0.000 1.190 386 D HN 0.021 nan 8.370 nan 0.000 0.445 387 L N 2.558 123.891 121.223 0.183 0.000 2.418 387 L HA 0.410 4.750 4.340 0.001 0.000 0.274 387 L C 0.040 176.943 176.870 0.055 0.000 1.135 387 L CA 0.757 55.548 54.840 -0.082 0.000 0.870 387 L CB -0.183 41.891 42.059 0.026 0.000 1.154 387 L HN 0.281 nan 8.230 nan 0.000 0.462 388 R N 3.369 123.829 120.500 -0.066 0.000 2.828 388 R HA 0.565 4.905 4.340 0.001 0.000 0.280 388 R C 0.074 176.322 176.300 -0.088 0.000 1.020 388 R CA -0.347 55.705 56.100 -0.080 0.000 0.855 388 R CB 0.152 30.043 30.300 -0.682 0.000 1.278 388 R HN 0.330 nan 8.270 nan 0.000 0.495 389 A N 0.848 123.678 122.820 0.016 0.000 2.032 389 A HA -0.114 4.207 4.320 0.001 0.000 0.221 389 A C 2.022 179.577 177.584 -0.048 0.000 1.165 389 A CA 2.145 54.189 52.037 0.011 0.000 0.645 389 A CB -0.851 18.199 19.000 0.083 0.000 0.807 389 A HN 0.834 nan 8.150 nan 0.000 0.453 390 A N -0.766 121.981 122.820 -0.123 0.000 2.168 390 A HA -0.022 4.298 4.320 0.001 0.000 0.215 390 A C 1.409 178.927 177.584 -0.110 0.000 1.152 390 A CA 1.152 53.117 52.037 -0.120 0.000 0.716 390 A CB -0.230 18.659 19.000 -0.186 0.000 0.794 390 A HN 0.471 nan 8.150 nan 0.000 0.465 391 N N -0.107 118.519 118.700 -0.123 0.000 2.234 391 N HA 0.209 4.949 4.740 0.001 0.000 0.227 391 N C -0.689 174.754 175.510 -0.112 0.000 1.151 391 N CA 0.107 53.093 53.050 -0.107 0.000 0.865 391 N CB 0.683 39.116 38.487 -0.090 0.000 1.066 391 N HN 0.227 nan 8.380 nan 0.000 0.515 392 I N 1.517 122.031 120.570 -0.093 0.000 2.404 392 I HA 0.377 4.547 4.170 0.001 0.000 0.293 392 I C 0.193 176.260 176.117 -0.084 0.000 0.992 392 I CA -0.564 60.686 61.300 -0.083 0.000 1.149 392 I CB 1.650 39.612 38.000 -0.062 0.000 1.315 392 I HN -0.231 nan 8.210 nan 0.000 0.446 393 L N 5.694 126.860 121.223 -0.095 0.000 2.331 393 L HA 0.674 5.014 4.340 0.001 0.000 0.275 393 L C -0.476 176.295 176.870 -0.166 0.000 1.022 393 L CA -0.986 53.781 54.840 -0.123 0.000 0.812 393 L CB 2.334 44.325 42.059 -0.113 0.000 1.257 393 L HN 0.209 nan 8.230 nan 0.000 0.435 394 V N 1.090 120.864 119.914 -0.233 0.000 2.604 394 V HA 0.710 4.831 4.120 0.001 0.000 0.305 394 V C 0.455 176.377 176.094 -0.285 0.000 1.043 394 V CA -0.376 61.733 62.300 -0.318 0.000 0.888 394 V CB 1.678 33.132 31.823 -0.616 0.000 0.995 394 V HN 0.952 nan 8.190 nan 0.000 0.429 395 G N 2.294 110.956 108.800 -0.229 0.000 2.990 395 G HA2 0.584 4.544 3.960 0.001 0.000 0.208 395 G HA3 0.584 4.544 3.960 0.001 0.000 0.208 395 G C -0.686 174.133 174.900 -0.136 0.000 1.334 395 G CA -0.459 44.533 45.100 -0.179 0.000 1.024 395 G HN 0.585 nan 8.290 nan 0.000 0.574 396 E N -0.488 119.666 120.200 -0.077 0.000 2.390 396 E HA 0.231 4.581 4.350 0.001 0.000 0.261 396 E C 0.583 177.161 176.600 -0.037 0.000 1.076 396 E CA 0.449 56.826 56.400 -0.039 0.000 0.905 396 E CB 0.497 30.192 29.700 -0.009 0.000 0.984 396 E HN 0.534 nan 8.360 nan 0.000 0.427 397 N N 2.454 121.146 118.700 -0.014 0.000 2.747 397 N HA -0.249 4.492 4.740 0.001 0.000 0.249 397 N C -0.668 174.832 175.510 -0.016 0.000 1.107 397 N CA 1.081 54.128 53.050 -0.005 0.000 0.707 397 N CB -1.381 37.103 38.487 -0.005 0.000 1.054 397 N HN 0.633 nan 8.380 nan 0.000 0.555 398 L N -3.210 117.990 121.223 -0.038 0.000 3.843 398 L HA -0.249 4.091 4.340 0.001 0.000 0.411 398 L C 0.211 177.033 176.870 -0.080 0.000 1.205 398 L CA 0.770 55.569 54.840 -0.069 0.000 0.945 398 L CB -1.896 40.166 42.059 0.005 0.000 1.929 398 L HN 0.273 nan 8.230 nan 0.000 0.934 399 V N 0.910 120.772 119.914 -0.086 0.000 2.479 399 V HA 0.122 4.242 4.120 0.001 0.000 0.281 399 V C 0.780 176.812 176.094 -0.103 0.000 1.031 399 V CA 0.089 62.346 62.300 -0.072 0.000 1.038 399 V CB 1.081 32.867 31.823 -0.061 0.000 0.981 399 V HN 0.426 nan 8.190 nan 0.000 0.478 400 C N 7.239 126.496 119.300 -0.071 0.000 2.376 400 C HA 0.672 5.132 4.460 0.001 0.000 0.335 400 C C -0.023 174.943 174.990 -0.040 0.000 1.229 400 C CA -1.083 57.890 59.018 -0.075 0.000 1.867 400 C CB 0.865 28.577 27.740 -0.047 0.000 2.319 400 C HN 0.888 nan 8.230 nan 0.000 0.515 401 K N 1.655 122.026 120.400 -0.050 0.000 2.468 401 K HA 0.550 4.871 4.320 0.001 0.000 0.252 401 K C -1.170 175.413 176.600 -0.028 0.000 0.932 401 K CA -0.611 55.664 56.287 -0.020 0.000 0.794 401 K CB 2.112 34.597 32.500 -0.024 0.000 1.241 401 K HN 0.407 nan 8.250 nan 0.000 0.428 402 V N 2.116 122.025 119.914 -0.009 0.000 2.655 402 V HA 0.318 4.438 4.120 0.001 0.000 0.300 402 V C 0.201 176.284 176.094 -0.020 0.000 1.044 402 V CA 0.284 62.549 62.300 -0.059 0.000 1.095 402 V CB 0.877 32.666 31.823 -0.056 0.000 0.952 402 V HN 0.957 nan 8.190 nan 0.000 0.485 403 A N 3.180 125.937 122.820 -0.106 0.000 2.569 403 A HA 0.726 5.047 4.320 0.001 0.000 0.290 403 A C -0.462 177.045 177.584 -0.128 0.000 1.136 403 A CA -0.530 51.471 52.037 -0.059 0.000 0.710 403 A CB 1.233 20.203 19.000 -0.050 0.000 1.303 403 A HN 0.759 nan 8.150 nan 0.000 0.413 404 D N -0.818 119.543 120.400 -0.065 0.000 2.990 404 D HA -0.134 4.506 4.640 0.001 0.000 0.245 404 D C -0.316 175.845 176.300 -0.230 0.000 1.120 404 D CA 0.852 54.796 54.000 -0.093 0.000 0.838 404 D CB -1.231 39.524 40.800 -0.076 0.000 1.000 404 D HN 0.473 nan 8.370 nan 0.000 0.420 405 F N -0.083 119.767 119.950 -0.167 0.000 2.769 405 F HA 0.178 4.705 4.527 0.001 0.000 0.304 405 F C 2.454 178.103 175.800 -0.252 0.000 1.158 405 F CA 0.477 58.306 58.000 -0.284 0.000 1.398 405 F CB 0.215 39.083 39.000 -0.220 0.000 1.094 405 F HN 0.333 nan 8.300 nan 0.000 0.553 406 G N -0.076 108.662 108.800 -0.104 0.000 2.581 406 G HA2 -0.231 3.730 3.960 0.001 0.000 0.223 406 G HA3 -0.231 3.730 3.960 0.001 0.000 0.223 406 G C 1.349 176.181 174.900 -0.114 0.000 1.094 406 G CA 0.817 45.838 45.100 -0.131 0.000 0.736 406 G HN 0.290 nan 8.290 nan 0.000 0.588 407 L N -0.122 121.027 121.223 -0.125 0.000 3.184 407 L HA 0.475 4.816 4.340 0.001 0.000 0.283 407 L C 1.292 178.130 176.870 -0.054 0.000 1.218 407 L CA -0.396 54.391 54.840 -0.087 0.000 1.028 407 L CB -0.239 41.765 42.059 -0.090 0.000 1.400 407 L HN 0.215 nan 8.230 nan 0.000 0.591 408 A N 0.664 123.462 122.820 -0.038 0.000 2.445 408 A HA 0.550 4.870 4.320 0.001 0.000 0.242 408 A C 0.512 178.165 177.584 0.115 0.000 1.075 408 A CA 0.249 52.332 52.037 0.078 0.000 0.777 408 A CB 0.634 19.812 19.000 0.298 0.000 1.013 408 A HN 0.408 nan 8.150 nan 0.000 0.493 409 R N 0.161 120.750 120.500 0.148 0.000 2.929 409 R HA 0.596 4.936 4.340 0.001 0.000 0.259 409 R C -1.213 175.086 176.300 -0.001 0.000 1.141 409 R CA -0.929 55.221 56.100 0.083 0.000 0.991 409 R CB 0.724 31.033 30.300 0.016 0.000 1.287 409 R HN 0.576 nan 8.270 nan 0.000 0.450 425 P HA 0.238 nan 4.420 nan 0.000 0.281 425 P C 0.765 178.277 177.300 0.354 0.000 1.286 425 P CA -0.351 62.909 63.100 0.268 0.000 0.772 425 P CB 1.008 32.856 31.700 0.247 0.000 0.862 426 I N 0.790 121.500 120.570 0.234 0.000 2.916 426 I HA -0.106 4.064 4.170 0.001 0.000 0.267 426 I C 1.494 177.687 176.117 0.126 0.000 1.263 426 I CA 0.971 62.353 61.300 0.136 0.000 1.471 426 I CB -0.760 37.247 38.000 0.011 0.000 1.089 426 I HN 0.111 nan 8.210 nan 0.000 0.468 427 K N -0.043 120.490 120.400 0.223 0.000 2.288 427 K HA -0.047 4.273 4.320 0.001 0.000 0.201 427 K C 1.293 177.949 176.600 0.092 0.000 1.048 427 K CA 1.113 57.427 56.287 0.044 0.000 0.956 427 K CB -0.128 32.283 32.500 -0.149 0.000 0.746 427 K HN 0.532 nan 8.250 nan 0.000 0.461 428 W N 1.242 122.683 121.300 0.236 0.000 3.127 428 W HA 0.130 4.790 4.660 0.001 0.000 0.344 428 W C -0.163 176.533 176.519 0.294 0.000 1.151 428 W CA -0.008 57.515 57.345 0.296 0.000 1.765 428 W CB 0.661 30.262 29.460 0.235 0.000 1.085 428 W HN -0.203 nan 8.180 nan 0.000 0.596 429 T N 0.982 115.706 114.554 0.283 0.000 2.779 429 T HA 0.544 4.894 4.350 0.001 0.000 0.280 429 T C 0.233 174.628 174.700 -0.509 0.000 0.987 429 T CA -0.427 61.676 62.100 0.004 0.000 0.966 429 T CB 2.286 71.173 68.868 0.031 0.000 0.933 429 T HN -0.040 nan 8.240 nan 0.000 0.442 430 A N 5.053 127.398 122.820 -0.793 0.000 2.531 430 A HA 0.346 4.666 4.320 0.001 0.000 0.236 430 A C -1.054 175.984 177.584 -0.909 0.000 1.062 430 A CA -0.936 50.303 52.037 -1.331 0.000 0.760 430 A CB -0.232 18.368 19.000 -0.667 0.000 0.995 430 A HN 0.537 nan 8.150 nan 0.000 0.501 431 P HA -0.288 nan 4.420 nan 0.000 0.216 431 P C 1.445 178.476 177.300 -0.450 0.000 1.167 431 P CA 1.997 64.772 63.100 -0.542 0.000 0.914 431 P CB 0.001 31.468 31.700 -0.388 0.000 0.793 432 E N -0.089 119.900 120.200 -0.351 0.000 2.204 432 E HA -0.161 4.190 4.350 0.001 0.000 0.195 432 E C 1.755 178.161 176.600 -0.324 0.000 0.990 432 E CA 1.804 58.089 56.400 -0.192 0.000 0.821 432 E CB -1.002 28.648 29.700 -0.083 0.000 0.750 432 E HN 0.214 nan 8.360 nan 0.000 0.477 433 A N 1.826 124.317 122.820 -0.547 0.000 1.861 433 A HA 0.329 4.649 4.320 0.001 0.000 0.212 433 A C 2.551 179.703 177.584 -0.721 0.000 1.199 433 A CA 1.596 53.080 52.037 -0.922 0.000 0.613 433 A CB -0.775 17.314 19.000 -1.519 0.000 0.846 433 A HN 0.368 nan 8.150 nan 0.000 0.446 434 A N -0.045 122.451 122.820 -0.540 0.000 1.873 434 A HA -0.126 4.194 4.320 0.001 0.000 0.218 434 A C 2.218 179.616 177.584 -0.310 0.000 1.193 434 A CA 1.800 53.653 52.037 -0.307 0.000 0.629 434 A CB -0.686 18.147 19.000 -0.278 0.000 0.826 434 A HN 0.462 nan 8.150 nan 0.000 0.447 435 L N -2.928 117.998 121.223 -0.496 0.000 2.034 435 L HA -0.064 4.276 4.340 0.001 0.000 0.203 435 L C 2.077 178.501 176.870 -0.744 0.000 1.074 435 L CA 1.115 55.502 54.840 -0.755 0.000 0.748 435 L CB -0.369 40.956 42.059 -1.224 0.000 0.905 435 L HN 0.508 nan 8.230 nan 0.000 0.439 436 Y N -0.530 119.702 120.300 -0.114 0.000 2.458 436 Y HA 0.353 4.903 4.550 0.001 0.000 0.256 436 Y C 1.606 177.474 175.900 -0.054 0.000 1.159 436 Y CA -0.135 57.921 58.100 -0.074 0.000 1.261 436 Y CB -0.184 38.232 38.460 -0.074 0.000 1.119 436 Y HN 0.246 nan 8.280 nan 0.000 0.524 437 G N 1.291 110.079 108.800 -0.020 0.000 2.179 437 G HA2 -0.360 3.600 3.960 0.001 0.000 0.257 437 G HA3 -0.360 3.600 3.960 0.001 0.000 0.257 437 G C 0.427 175.378 174.900 0.085 0.000 1.010 437 G CA -0.175 44.971 45.100 0.078 0.000 0.736 437 G HN 0.397 nan 8.290 nan 0.000 0.513 438 R N -0.157 120.307 120.500 -0.061 0.000 2.893 438 R HA 0.344 4.684 4.340 0.001 0.000 0.243 438 R C -0.360 175.843 176.300 -0.160 0.000 1.481 438 R CA -0.269 55.804 56.100 -0.044 0.000 1.250 438 R CB -0.203 30.078 30.300 -0.031 0.000 1.213 438 R HN 0.224 nan 8.270 nan 0.000 0.609 439 F N 1.200 121.098 119.950 -0.088 0.000 2.424 439 F HA 0.163 4.690 4.527 0.001 0.000 0.356 439 F C 1.250 177.042 175.800 -0.012 0.000 1.110 439 F CA 0.074 58.029 58.000 -0.077 0.000 1.161 439 F CB 1.177 40.100 39.000 -0.128 0.000 1.115 439 F HN 0.302 nan 8.300 nan 0.000 0.507 440 T N -0.010 114.633 114.554 0.149 0.000 2.778 440 T HA 0.336 4.686 4.350 0.001 0.000 0.293 440 T C 0.474 175.277 174.700 0.171 0.000 1.144 440 T CA -0.724 61.454 62.100 0.130 0.000 1.010 440 T CB 0.998 69.910 68.868 0.074 0.000 1.325 440 T HN 0.362 nan 8.240 nan 0.000 0.515 441 I N 0.596 121.269 120.570 0.171 0.000 2.567 441 I HA 0.044 4.214 4.170 0.001 0.000 0.257 441 I C 1.760 178.020 176.117 0.239 0.000 1.184 441 I CA 1.378 62.825 61.300 0.245 0.000 1.451 441 I CB -0.278 37.859 38.000 0.230 0.000 1.089 441 I HN 0.464 nan 8.210 nan 0.000 0.441 442 K N 0.264 120.749 120.400 0.143 0.000 2.296 442 K HA 0.086 4.406 4.320 0.001 0.000 0.200 442 K C 2.225 178.914 176.600 0.149 0.000 1.048 442 K CA 1.205 57.552 56.287 0.100 0.000 0.966 442 K CB -0.505 32.032 32.500 0.061 0.000 0.754 442 K HN 0.532 nan 8.250 nan 0.000 0.466 443 S N 0.864 116.651 115.700 0.144 0.000 2.395 443 S HA -0.065 4.406 4.470 0.001 0.000 0.225 443 S C 1.388 176.168 174.600 0.299 0.000 1.027 443 S CA 0.660 58.947 58.200 0.144 0.000 0.965 443 S CB -0.136 63.015 63.200 -0.081 0.000 0.812 443 S HN 0.104 nan 8.310 nan 0.000 0.482 444 D N 2.037 122.652 120.400 0.357 0.000 2.149 444 D HA -0.061 4.580 4.640 0.001 0.000 0.198 444 D C 2.103 178.733 176.300 0.550 0.000 0.990 444 D CA 0.941 55.236 54.000 0.491 0.000 0.839 444 D CB -0.641 40.485 40.800 0.543 0.000 0.948 444 D HN 0.298 nan 8.370 nan 0.000 0.460 445 V N 1.012 121.109 119.914 0.303 0.000 2.287 445 V HA -0.230 3.890 4.120 0.001 0.000 0.248 445 V C 2.203 178.434 176.094 0.228 0.000 1.053 445 V CA 1.527 63.810 62.300 -0.028 0.000 1.027 445 V CB -0.539 31.137 31.823 -0.245 0.000 0.646 445 V HN 0.391 nan 8.190 nan 0.000 0.447 446 W N 1.165 122.559 121.300 0.157 0.000 2.317 446 W HA -0.256 4.404 4.660 0.001 0.000 0.318 446 W C 2.588 179.339 176.519 0.388 0.000 1.227 446 W CA 2.429 59.947 57.345 0.289 0.000 1.269 446 W CB -0.730 28.871 29.460 0.234 0.000 1.155 446 W HN 0.332 nan 8.180 nan 0.000 0.484 447 S N 0.628 116.768 115.700 0.733 0.000 2.383 447 S HA -0.240 4.230 4.470 0.001 0.000 0.229 447 S C 1.573 176.475 174.600 0.504 0.000 1.030 447 S CA 1.619 60.207 58.200 0.648 0.000 1.002 447 S CB -1.055 62.474 63.200 0.549 0.000 0.829 447 S HN 0.307 nan 8.310 nan 0.000 0.467 448 F N 2.543 122.686 119.950 0.322 0.000 2.126 448 F HA -0.096 4.432 4.527 0.001 0.000 0.299 448 F C 2.331 178.199 175.800 0.113 0.000 1.096 448 F CA 1.273 59.408 58.000 0.224 0.000 1.255 448 F CB -1.050 38.075 39.000 0.208 0.000 0.997 448 F HN 0.231 nan 8.300 nan 0.000 0.479 449 G N 0.966 109.823 108.800 0.094 0.000 2.476 449 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 449 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 449 G C 1.630 176.629 174.900 0.165 0.000 1.164 449 G CA 1.274 46.281 45.100 -0.156 0.000 0.768 449 G HN 0.366 nan 8.290 nan 0.000 0.560 450 I N 0.549 121.351 120.570 0.387 0.000 2.315 450 I HA -0.012 4.159 4.170 0.001 0.000 0.248 450 I C 2.699 178.875 176.117 0.099 0.000 1.117 450 I CA 0.516 61.933 61.300 0.194 0.000 1.404 450 I CB -1.148 36.870 38.000 0.029 0.000 1.071 450 I HN 0.167 nan 8.210 nan 0.000 0.419 451 L N 0.591 121.883 121.223 0.115 0.000 2.012 451 L HA -0.220 4.121 4.340 0.001 0.000 0.210 451 L C 2.627 179.420 176.870 -0.128 0.000 1.073 451 L CA 1.402 56.255 54.840 0.023 0.000 0.748 451 L CB -0.194 41.804 42.059 -0.101 0.000 0.891 451 L HN 0.148 nan 8.230 nan 0.000 0.431 452 L N -0.688 120.366 121.223 -0.282 0.000 2.129 452 L HA -0.256 4.085 4.340 0.001 0.000 0.212 452 L C 2.676 179.491 176.870 -0.091 0.000 1.087 452 L CA 1.903 56.601 54.840 -0.236 0.000 0.757 452 L CB -1.127 40.759 42.059 -0.290 0.000 0.896 452 L HN 0.528 nan 8.230 nan 0.000 0.434 453 T N -3.624 110.919 114.554 -0.019 0.000 2.857 453 T HA -0.146 4.204 4.350 0.001 0.000 0.266 453 T C 1.603 176.299 174.700 -0.007 0.000 1.048 453 T CA 0.944 63.045 62.100 0.002 0.000 1.139 453 T CB -0.191 68.680 68.868 0.005 0.000 0.874 453 T HN 0.361 nan 8.240 nan 0.000 0.455 454 E N 0.577 120.788 120.200 0.019 0.000 2.085 454 E HA -0.077 4.274 4.350 0.001 0.000 0.194 454 E C 2.118 178.744 176.600 0.043 0.000 0.994 454 E CA 0.918 57.356 56.400 0.063 0.000 0.801 454 E CB -0.194 29.597 29.700 0.152 0.000 0.743 454 E HN 0.264 nan 8.360 nan 0.000 0.453 455 L N 0.679 121.910 121.223 0.014 0.000 2.017 455 L HA -0.136 4.205 4.340 0.001 0.000 0.208 455 L C 2.644 179.521 176.870 0.011 0.000 1.073 455 L CA 2.218 57.065 54.840 0.011 0.000 0.745 455 L CB -1.334 40.708 42.059 -0.029 0.000 0.894 455 L HN 0.257 nan 8.230 nan 0.000 0.432 456 T N -6.378 108.174 114.554 -0.003 0.000 3.129 456 T HA -0.028 4.322 4.350 0.001 0.000 0.251 456 T C 1.359 176.064 174.700 0.009 0.000 1.117 456 T CA 0.769 62.871 62.100 0.004 0.000 1.034 456 T CB -0.243 68.623 68.868 -0.004 0.000 0.968 456 T HN 0.126 nan 8.240 nan 0.000 0.526 457 T N 1.370 115.929 114.554 0.009 0.000 3.132 457 T HA 0.215 4.565 4.350 0.001 0.000 0.274 457 T C -0.100 174.606 174.700 0.010 0.000 1.011 457 T CA -0.452 61.651 62.100 0.005 0.000 0.899 457 T CB -0.346 68.520 68.868 -0.002 0.000 1.089 457 T HN 0.148 nan 8.240 nan 0.000 0.543 458 K N 0.648 121.056 120.400 0.014 0.000 3.016 458 K HA -0.199 4.121 4.320 0.001 0.000 0.262 458 K C 0.899 177.517 176.600 0.029 0.000 1.043 458 K CA 0.990 57.284 56.287 0.012 0.000 0.761 458 K CB -2.470 30.021 32.500 -0.014 0.000 1.230 458 K HN 0.772 nan 8.250 nan 0.000 0.485 459 G N -0.377 108.452 108.800 0.049 0.000 2.132 459 G HA2 -0.309 3.652 3.960 0.001 0.000 0.228 459 G HA3 -0.309 3.652 3.960 0.001 0.000 0.228 459 G C -0.041 174.911 174.900 0.086 0.000 1.000 459 G CA 0.085 45.233 45.100 0.080 0.000 0.693 459 G HN 0.221 nan 8.290 nan 0.000 0.515 460 R N -0.294 120.240 120.500 0.055 0.000 2.694 460 R HA 0.383 4.723 4.340 0.001 0.000 0.268 460 R C 0.903 177.242 176.300 0.064 0.000 1.061 460 R CA -0.505 55.624 56.100 0.048 0.000 1.133 460 R CB 0.398 30.707 30.300 0.015 0.000 1.020 460 R HN 0.194 nan 8.270 nan 0.000 0.475 461 V N 5.707 125.664 119.914 0.071 0.000 2.529 461 V HA 0.054 4.175 4.120 0.001 0.000 0.292 461 V C -1.439 174.613 176.094 -0.070 0.000 1.028 461 V CA -0.970 61.367 62.300 0.062 0.000 1.074 461 V CB 0.575 32.463 31.823 0.108 0.000 0.958 461 V HN 0.666 nan 8.190 nan 0.000 0.481 462 P HA 0.022 nan 4.420 nan 0.000 0.269 462 P C -0.660 176.572 177.300 -0.113 0.000 1.217 462 P CA -0.006 62.896 63.100 -0.331 0.000 0.783 462 P CB 0.066 31.416 31.700 -0.583 0.000 0.898 463 Y N -2.708 117.508 120.300 -0.140 0.000 3.001 463 Y HA -0.159 4.391 4.550 0.001 0.000 0.187 463 Y C -1.783 174.078 175.900 -0.065 0.000 1.462 463 Y CA -0.485 57.567 58.100 -0.079 0.000 0.936 463 Y CB -2.839 35.560 38.460 -0.102 0.000 1.337 463 Y HN 0.375 nan 8.280 nan 0.000 0.428 464 P HA 0.228 nan 4.420 nan 0.000 0.264 464 P C 1.153 178.470 177.300 0.029 0.000 1.193 464 P CA 1.870 64.986 63.100 0.027 0.000 0.763 464 P CB 0.948 32.653 31.700 0.008 0.000 0.810 465 G N 1.881 110.692 108.800 0.019 0.000 2.195 465 G HA2 -0.251 3.709 3.960 0.001 0.000 0.246 465 G HA3 -0.251 3.709 3.960 0.001 0.000 0.246 465 G C 0.042 174.936 174.900 -0.010 0.000 0.984 465 G CA -0.261 44.841 45.100 0.003 0.000 0.633 465 G HN 0.476 nan 8.290 nan 0.000 0.525 466 M N 1.393 120.990 119.600 -0.004 0.000 2.268 466 M HA 0.574 5.054 4.480 0.001 0.000 0.344 466 M C 0.759 177.034 176.300 -0.043 0.000 1.106 466 M CA -0.930 54.345 55.300 -0.042 0.000 1.010 466 M CB 2.293 34.853 32.600 -0.067 0.000 1.649 466 M HN 0.369 nan 8.290 nan 0.000 0.443 467 V N 0.762 120.642 119.914 -0.056 0.000 3.036 467 V HA 0.398 4.519 4.120 0.001 0.000 0.308 467 V C 0.981 177.030 176.094 -0.076 0.000 1.070 467 V CA -0.712 61.561 62.300 -0.044 0.000 1.056 467 V CB 0.682 32.486 31.823 -0.032 0.000 1.084 467 V HN 0.869 nan 8.190 nan 0.000 0.471 468 N N 1.200 119.868 118.700 -0.053 0.000 2.064 468 N HA -0.221 4.519 4.740 0.001 0.000 0.200 468 N C 1.752 177.201 175.510 -0.101 0.000 1.028 468 N CA 2.296 55.306 53.050 -0.067 0.000 0.880 468 N CB -0.623 37.853 38.487 -0.019 0.000 1.062 468 N HN 0.720 nan 8.380 nan 0.000 0.454 469 R N 1.121 121.573 120.500 -0.079 0.000 2.236 469 R HA 0.005 4.345 4.340 0.001 0.000 0.208 469 R C 1.669 177.906 176.300 -0.105 0.000 1.036 469 R CA 0.606 56.655 56.100 -0.084 0.000 1.001 469 R CB -0.009 30.256 30.300 -0.058 0.000 0.896 469 R HN 0.477 nan 8.270 nan 0.000 0.464 470 E N -0.186 119.943 120.200 -0.117 0.000 2.230 470 E HA -0.058 4.293 4.350 0.001 0.000 0.192 470 E C 1.674 178.153 176.600 -0.202 0.000 0.987 470 E CA 0.344 56.662 56.400 -0.138 0.000 0.841 470 E CB 0.362 29.988 29.700 -0.123 0.000 0.783 470 E HN 0.035 nan 8.360 nan 0.000 0.481 471 V N 1.737 121.496 119.914 -0.258 0.000 2.358 471 V HA -0.234 3.886 4.120 0.001 0.000 0.246 471 V C 2.410 178.303 176.094 -0.336 0.000 1.047 471 V CA 1.235 63.273 62.300 -0.435 0.000 1.035 471 V CB -0.366 31.097 31.823 -0.601 0.000 0.658 471 V HN 0.411 nan 8.190 nan 0.000 0.452 472 L N -0.232 120.849 121.223 -0.236 0.000 2.005 472 L HA -0.171 4.169 4.340 0.001 0.000 0.207 472 L C 2.418 179.205 176.870 -0.138 0.000 1.072 472 L CA 2.066 56.795 54.840 -0.185 0.000 0.744 472 L CB -0.568 41.400 42.059 -0.152 0.000 0.895 472 L HN 0.372 nan 8.230 nan 0.000 0.433 473 D N -0.595 119.734 120.400 -0.119 0.000 2.117 473 D HA -0.204 4.436 4.640 0.001 0.000 0.197 473 D C 2.298 178.557 176.300 -0.067 0.000 0.987 473 D CA 0.991 54.941 54.000 -0.084 0.000 0.829 473 D CB -0.066 40.688 40.800 -0.077 0.000 0.961 473 D HN 0.358 nan 8.370 nan 0.000 0.460 474 Q N 0.349 120.091 119.800 -0.098 0.000 2.046 474 Q HA -0.090 4.251 4.340 0.001 0.000 0.200 474 Q C 2.519 178.556 176.000 0.062 0.000 0.975 474 Q CA 0.926 56.692 55.803 -0.063 0.000 0.836 474 Q CB -0.594 28.015 28.738 -0.215 0.000 0.896 474 Q HN 0.366 nan 8.270 nan 0.000 0.428 475 V N -0.088 119.852 119.914 0.042 0.000 2.867 475 V HA -0.139 3.981 4.120 0.001 0.000 0.260 475 V C 1.672 177.823 176.094 0.096 0.000 1.099 475 V CA 1.553 63.932 62.300 0.131 0.000 1.122 475 V CB -0.268 31.648 31.823 0.155 0.000 0.708 475 V HN 0.128 nan 8.190 nan 0.000 0.490 476 E N 0.919 121.137 120.200 0.029 0.000 2.274 476 E HA -0.043 4.307 4.350 0.001 0.000 0.194 476 E C 2.168 178.797 176.600 0.048 0.000 0.996 476 E CA 0.764 57.178 56.400 0.024 0.000 0.840 476 E CB -0.117 29.577 29.700 -0.010 0.000 0.772 476 E HN 0.681 nan 8.360 nan 0.000 0.491 477 R N -0.828 119.708 120.500 0.060 0.000 2.317 477 R HA 0.118 4.458 4.340 0.001 0.000 0.208 477 R C 1.166 177.523 176.300 0.094 0.000 0.914 477 R CA 0.571 56.711 56.100 0.066 0.000 1.060 477 R CB 0.496 30.829 30.300 0.055 0.000 1.015 477 R HN 0.207 nan 8.270 nan 0.000 0.498 478 G N 0.033 108.904 108.800 0.118 0.000 2.195 478 G HA2 -0.344 3.616 3.960 0.001 0.000 0.224 478 G HA3 -0.344 3.616 3.960 0.001 0.000 0.224 478 G C -0.121 174.863 174.900 0.139 0.000 0.990 478 G CA -0.201 44.971 45.100 0.120 0.000 0.639 478 G HN 0.410 nan 8.290 nan 0.000 0.514 479 Y N 3.446 123.782 120.300 0.061 0.000 2.721 479 Y HA 0.463 5.014 4.550 0.001 0.000 0.329 479 Y C 0.637 176.587 175.900 0.083 0.000 1.211 479 Y CA 0.214 58.354 58.100 0.067 0.000 1.512 479 Y CB 0.427 38.919 38.460 0.053 0.000 1.249 479 Y HN 0.218 nan 8.280 nan 0.000 0.549 480 R N 6.522 126.642 120.500 -0.634 0.000 2.744 480 R HA 0.333 4.673 4.340 0.001 0.000 0.279 480 R C -0.687 175.165 176.300 -0.747 0.000 0.977 480 R CA -1.230 54.584 56.100 -0.478 0.000 0.906 480 R CB 1.720 31.979 30.300 -0.067 0.000 1.197 480 R HN 0.851 nan 8.270 nan 0.000 0.463 481 M N 4.279 123.552 119.600 -0.545 0.000 2.248 481 M HA 0.048 4.528 4.480 0.001 0.000 0.343 481 M C -1.623 174.674 176.300 -0.006 0.000 1.243 481 M CA -0.464 54.646 55.300 -0.316 0.000 1.025 481 M CB 0.299 32.657 32.600 -0.403 0.000 1.759 481 M HN 0.198 nan 8.290 nan 0.000 0.452 482 P HA 0.044 nan 4.420 nan 0.000 0.277 482 P C -0.693 176.343 177.300 -0.440 0.000 1.271 482 P CA -0.659 62.313 63.100 -0.213 0.000 0.795 482 P CB 0.533 32.147 31.700 -0.145 0.000 1.101 483 C N 2.335 121.144 119.300 -0.818 0.000 2.601 483 C HA 0.109 4.569 4.460 0.001 0.000 0.405 483 C C -1.826 173.039 174.990 -0.208 0.000 1.441 483 C CA -0.767 57.907 59.018 -0.573 0.000 1.555 483 C CB -1.935 25.565 27.740 -0.400 0.000 2.450 483 C HN 0.388 nan 8.230 nan 0.000 0.614 484 P HA 0.162 nan 4.420 nan 0.000 0.266 484 P C -2.378 174.902 177.300 -0.033 0.000 1.195 484 P CA -0.517 62.554 63.100 -0.047 0.000 0.768 484 P CB -0.106 31.585 31.700 -0.014 0.000 0.838 485 P HA -0.110 nan 4.420 nan 0.000 0.259 485 P C 0.203 177.509 177.300 0.010 0.000 1.163 485 P CA 0.929 64.023 63.100 -0.010 0.000 0.760 485 P CB -0.076 31.620 31.700 -0.007 0.000 0.762 486 E N -1.614 118.599 120.200 0.021 0.000 3.916 486 E HA -0.250 4.100 4.350 0.001 0.000 0.331 486 E C 0.120 176.768 176.600 0.081 0.000 0.729 486 E CA 0.424 56.855 56.400 0.051 0.000 1.222 486 E CB -1.787 27.947 29.700 0.056 0.000 1.633 486 E HN 0.517 nan 8.360 nan 0.000 0.437 487 C N 2.048 121.383 119.300 0.058 0.000 2.514 487 C HA 0.373 4.834 4.460 0.001 0.000 0.392 487 C C -2.047 173.000 174.990 0.094 0.000 1.294 487 C CA -1.665 57.399 59.018 0.076 0.000 1.957 487 C CB -0.181 27.584 27.740 0.043 0.000 2.541 487 C HN 0.042 nan 8.230 nan 0.000 0.569 488 P HA 0.140 nan 4.420 nan 0.000 0.271 488 P C 0.497 177.879 177.300 0.137 0.000 1.218 488 P CA 0.276 63.468 63.100 0.154 0.000 0.780 488 P CB 0.541 32.377 31.700 0.227 0.000 0.901 489 E N 2.224 122.488 120.200 0.108 0.000 2.130 489 E HA -0.223 4.127 4.350 0.001 0.000 0.196 489 E C 1.790 178.470 176.600 0.133 0.000 0.998 489 E CA 2.234 58.702 56.400 0.112 0.000 0.806 489 E CB -0.800 28.945 29.700 0.076 0.000 0.738 489 E HN 0.462 nan 8.360 nan 0.000 0.459 490 S N -0.372 115.413 115.700 0.143 0.000 2.374 490 S HA -0.203 4.268 4.470 0.001 0.000 0.227 490 S C 1.975 176.720 174.600 0.243 0.000 1.037 490 S CA 1.358 59.670 58.200 0.188 0.000 1.024 490 S CB -0.540 62.775 63.200 0.192 0.000 0.861 490 S HN 0.310 nan 8.310 nan 0.000 0.456 491 L N 1.305 122.675 121.223 0.245 0.000 2.240 491 L HA 0.100 4.440 4.340 0.001 0.000 0.211 491 L C 2.502 179.366 176.870 -0.010 0.000 1.106 491 L CA 1.748 56.656 54.840 0.113 0.000 0.793 491 L CB -0.913 41.151 42.059 0.008 0.000 0.927 491 L HN 0.555 nan 8.230 nan 0.000 0.446 492 H N -0.954 118.080 119.070 -0.060 0.000 2.428 492 H HA -0.111 4.445 4.556 0.001 0.000 0.296 492 H C 1.180 176.393 175.328 -0.192 0.000 1.062 492 H CA 1.454 57.425 56.048 -0.129 0.000 1.350 492 H CB 0.381 30.102 29.762 -0.068 0.000 1.403 492 H HN 0.362 nan 8.280 nan 0.000 0.533 493 D N 0.866 121.153 120.400 -0.189 0.000 2.144 493 D HA -0.134 4.506 4.640 0.001 0.000 0.200 493 D C 2.392 178.475 176.300 -0.363 0.000 0.978 493 D CA 0.319 54.166 54.000 -0.255 0.000 0.833 493 D CB -0.358 40.383 40.800 -0.099 0.000 0.961 493 D HN 0.280 nan 8.370 nan 0.000 0.470 494 L N 0.597 121.609 121.223 -0.351 0.000 1.971 494 L HA -0.207 4.134 4.340 0.001 0.000 0.215 494 L C 2.371 178.885 176.870 -0.594 0.000 1.072 494 L CA 1.655 56.216 54.840 -0.466 0.000 0.758 494 L CB -0.582 41.193 42.059 -0.474 0.000 0.889 494 L HN -0.011 nan 8.230 nan 0.000 0.433 495 M N -1.781 117.391 119.600 -0.712 0.000 2.226 495 M HA -0.373 4.107 4.480 0.001 0.000 0.257 495 M C 2.397 177.738 176.300 -1.598 0.000 1.070 495 M CA 2.441 56.978 55.300 -1.270 0.000 1.087 495 M CB -1.194 30.605 32.600 -1.336 0.000 1.278 495 M HN 0.376 nan 8.290 nan 0.000 0.426 496 C N 0.223 118.814 119.300 -1.183 0.000 2.398 496 C HA -0.192 4.269 4.460 0.001 0.000 0.282 496 C C 2.676 177.369 174.990 -0.495 0.000 1.275 496 C CA 1.080 59.678 59.018 -0.701 0.000 1.797 496 C CB -1.377 26.073 27.740 -0.485 0.000 1.991 496 C HN 0.570 nan 8.230 nan 0.000 0.505 497 Q N -1.443 118.054 119.800 -0.505 0.000 2.245 497 Q HA -0.094 4.247 4.340 0.001 0.000 0.201 497 Q C 2.178 177.960 176.000 -0.363 0.000 0.955 497 Q CA 1.241 56.830 55.803 -0.357 0.000 0.870 497 Q CB -0.137 28.404 28.738 -0.328 0.000 0.945 497 Q HN 0.727 nan 8.270 nan 0.000 0.461 498 C N -0.425 118.544 119.300 -0.553 0.000 2.481 498 C HA -0.040 4.421 4.460 0.001 0.000 0.275 498 C C 1.109 175.866 174.990 -0.389 0.000 1.419 498 C CA -0.133 58.602 59.018 -0.471 0.000 1.773 498 C CB -0.686 26.734 27.740 -0.533 0.000 1.862 498 C HN 0.614 nan 8.230 nan 0.000 0.530 499 W N 1.133 122.145 121.300 -0.480 0.000 3.067 499 W HA 0.348 5.009 4.660 0.001 0.000 0.417 499 W C 0.554 176.957 176.519 -0.193 0.000 1.029 499 W CA -1.111 55.781 57.345 -0.755 0.000 1.992 499 W CB -1.060 27.735 29.460 -1.109 0.000 1.122 499 W HN 0.283 nan 8.180 nan 0.000 0.681 500 R N 1.357 121.912 120.500 0.091 0.000 2.570 500 R HA -0.021 4.320 4.340 0.001 0.000 0.277 500 R C 1.680 178.131 176.300 0.251 0.000 1.039 500 R CA 0.240 56.413 56.100 0.122 0.000 1.065 500 R CB 0.940 31.259 30.300 0.032 0.000 0.964 500 R HN -0.059 nan 8.270 nan 0.000 0.428 501 K N 1.732 122.261 120.400 0.215 0.000 2.063 501 K HA -0.193 4.128 4.320 0.001 0.000 0.208 501 K C 0.471 177.153 176.600 0.137 0.000 1.048 501 K CA 1.613 58.022 56.287 0.203 0.000 0.928 501 K CB 0.053 32.631 32.500 0.130 0.000 0.713 501 K HN 0.490 nan 8.250 nan 0.000 0.442 502 D N 0.144 120.599 120.400 0.092 0.000 2.352 502 D HA 0.060 4.700 4.640 0.001 0.000 0.245 502 D C -1.925 174.408 176.300 0.056 0.000 1.224 502 D CA -2.295 51.738 54.000 0.055 0.000 0.879 502 D CB 1.397 42.214 40.800 0.029 0.000 1.057 502 D HN -0.019 nan 8.370 nan 0.000 0.491 503 P HA -0.165 nan 4.420 nan 0.000 0.216 503 P C 0.917 178.234 177.300 0.028 0.000 1.154 503 P CA 1.069 64.203 63.100 0.056 0.000 0.865 503 P CB 0.352 32.071 31.700 0.031 0.000 0.789 504 E N -0.506 119.700 120.200 0.010 0.000 2.347 504 E HA -0.133 4.217 4.350 0.001 0.000 0.196 504 E C 1.699 178.282 176.600 -0.029 0.000 1.008 504 E CA 0.729 57.124 56.400 -0.009 0.000 0.852 504 E CB -0.432 29.262 29.700 -0.010 0.000 0.783 504 E HN 0.507 nan 8.360 nan 0.000 0.505 505 E N 0.530 120.714 120.200 -0.025 0.000 2.358 505 E HA -0.020 4.330 4.350 0.001 0.000 0.195 505 E C 0.395 176.943 176.600 -0.086 0.000 1.010 505 E CA 0.050 56.419 56.400 -0.053 0.000 0.856 505 E CB 0.185 29.864 29.700 -0.035 0.000 0.795 505 E HN 0.123 nan 8.360 nan 0.000 0.504 506 R N 1.828 122.289 120.500 -0.064 0.000 2.694 506 R HA 0.100 4.440 4.340 0.001 0.000 0.268 506 R C -2.221 173.981 176.300 -0.164 0.000 1.061 506 R CA -1.258 54.778 56.100 -0.106 0.000 1.133 506 R CB -0.129 30.143 30.300 -0.047 0.000 1.020 506 R HN -0.023 nan 8.270 nan 0.000 0.475 507 P HA 0.071 nan 4.420 nan 0.000 0.278 507 P C -0.498 176.678 177.300 -0.206 0.000 1.266 507 P CA -0.586 62.358 63.100 -0.260 0.000 0.807 507 P CB 0.585 32.081 31.700 -0.341 0.000 1.094 508 T N -2.607 111.877 114.554 -0.116 0.000 2.849 508 T HA 0.250 4.600 4.350 0.001 0.000 0.284 508 T C 0.861 175.498 174.700 -0.105 0.000 1.004 508 T CA -0.109 61.946 62.100 -0.075 0.000 1.021 508 T CB -0.147 68.740 68.868 0.032 0.000 1.013 508 T HN 0.086 nan 8.240 nan 0.000 0.527 509 F N -0.039 119.882 119.950 -0.048 0.000 2.325 509 F HA 0.124 4.651 4.527 0.001 0.000 0.299 509 F C 2.582 178.339 175.800 -0.072 0.000 1.090 509 F CA 1.025 58.945 58.000 -0.133 0.000 1.392 509 F CB -0.336 38.576 39.000 -0.146 0.000 1.053 509 F HN 0.837 nan 8.300 nan 0.000 0.521 510 E N -0.397 119.893 120.200 0.149 0.000 2.047 510 E HA -0.279 4.071 4.350 0.001 0.000 0.191 510 E C 2.227 178.884 176.600 0.095 0.000 0.987 510 E CA 1.225 57.690 56.400 0.109 0.000 0.799 510 E CB -0.479 29.283 29.700 0.104 0.000 0.752 510 E HN 0.462 nan 8.360 nan 0.000 0.449 511 Y N 1.605 121.906 120.300 0.001 0.000 2.053 511 Y HA -0.287 4.264 4.550 0.000 0.000 0.277 511 Y C 2.158 178.066 175.900 0.013 0.000 1.159 511 Y CA 2.193 60.290 58.100 -0.004 0.000 1.125 511 Y CB -0.531 37.897 38.460 -0.054 0.000 0.969 511 Y HN 0.035 nan 8.280 nan 0.000 0.492 512 L N 0.264 121.446 121.223 -0.068 0.000 2.013 512 L HA -0.336 4.005 4.340 0.001 0.000 0.212 512 L C 2.743 179.583 176.870 -0.051 0.000 1.073 512 L CA 2.019 56.777 54.840 -0.137 0.000 0.753 512 L CB -0.862 41.046 42.059 -0.252 0.000 0.890 512 L HN 0.422 nan 8.230 nan 0.000 0.432 513 Q N 0.035 119.822 119.800 -0.022 0.000 2.014 513 Q HA -0.289 4.051 4.340 0.001 0.000 0.207 513 Q C 2.254 178.264 176.000 0.016 0.000 0.993 513 Q CA 2.374 58.192 55.803 0.024 0.000 0.850 513 Q CB -0.174 28.590 28.738 0.042 0.000 0.916 513 Q HN 0.516 nan 8.270 nan 0.000 0.417 514 A N 0.026 122.831 122.820 -0.025 0.000 1.898 514 A HA -0.165 4.155 4.320 0.001 0.000 0.216 514 A C 1.880 179.428 177.584 -0.060 0.000 1.181 514 A CA 1.290 53.303 52.037 -0.039 0.000 0.620 514 A CB -0.967 18.003 19.000 -0.050 0.000 0.819 514 A HN 0.660 nan 8.150 nan 0.000 0.442 515 F N 0.610 120.379 119.950 -0.301 0.000 2.134 515 F HA -0.111 4.417 4.527 0.001 0.000 0.299 515 F C 1.800 177.547 175.800 -0.089 0.000 1.097 515 F CA 1.709 59.545 58.000 -0.273 0.000 1.264 515 F CB -0.247 38.460 39.000 -0.489 0.000 1.001 515 F HN 0.134 nan 8.300 nan 0.000 0.479 516 L N 0.081 121.402 121.223 0.163 0.000 2.072 516 L HA -0.154 4.187 4.340 0.001 0.000 0.205 516 L C 2.377 179.261 176.870 0.024 0.000 1.079 516 L CA 1.499 56.395 54.840 0.093 0.000 0.752 516 L CB -0.833 41.318 42.059 0.155 0.000 0.906 516 L HN 0.120 nan 8.230 nan 0.000 0.436 517 E N 0.123 120.339 120.200 0.026 0.000 2.118 517 E HA -0.224 4.126 4.350 0.001 0.000 0.195 517 E C 1.008 177.616 176.600 0.013 0.000 0.992 517 E CA 1.374 57.793 56.400 0.031 0.000 0.804 517 E CB 0.010 29.726 29.700 0.026 0.000 0.741 517 E HN 0.457 nan 8.360 nan 0.000 0.458 518 D N -1.058 119.306 120.400 -0.060 0.000 2.349 518 D HA -0.027 4.613 4.640 0.001 0.000 0.214 518 D C 1.004 177.203 176.300 -0.168 0.000 1.063 518 D CA -0.051 53.895 54.000 -0.090 0.000 0.847 518 D CB -0.063 40.666 40.800 -0.119 0.000 0.933 518 D HN 0.162 nan 8.370 nan 0.000 0.513 519 Y N 0.947 121.014 120.300 -0.388 0.000 2.040 519 Y HA -0.323 4.228 4.550 0.001 0.000 0.275 519 Y C 1.406 176.963 175.900 -0.573 0.000 1.171 519 Y CA 1.798 59.499 58.100 -0.666 0.000 1.123 519 Y CB -0.484 37.496 38.460 -0.800 0.000 0.963 519 Y HN -0.087 nan 8.280 nan 0.000 0.493 520 F N -0.954 118.925 119.950 -0.118 0.000 2.771 520 F HA -0.053 4.475 4.527 0.001 0.000 0.299 520 F C 2.002 177.721 175.800 -0.136 0.000 1.177 520 F CA 1.246 59.156 58.000 -0.150 0.000 1.450 520 F CB -0.327 38.645 39.000 -0.045 0.000 1.114 520 F HN 0.010 nan 8.300 nan 0.000 0.587 521 T N -2.620 111.900 114.554 -0.056 0.000 3.056 521 T HA -0.000 4.350 4.350 0.001 0.000 0.241 521 T C 2.019 176.646 174.700 -0.121 0.000 1.006 521 T CA 0.773 62.840 62.100 -0.055 0.000 1.115 521 T CB 0.071 68.926 68.868 -0.023 0.000 0.939 521 T HN 0.028 nan 8.240 nan 0.000 0.462 522 S N 0.899 116.483 115.700 -0.193 0.000 2.470 522 S HA 0.056 4.527 4.470 0.001 0.000 0.222 522 S C 1.925 176.376 174.600 -0.249 0.000 1.024 522 S CA 0.781 58.867 58.200 -0.190 0.000 0.931 522 S CB 0.064 63.150 63.200 -0.190 0.000 0.791 522 S HN 0.497 nan 8.310 nan 0.000 0.513 523 T N 0.441 114.741 114.554 -0.424 0.000 3.138 523 T HA 0.208 4.559 4.350 0.001 0.000 0.245 523 T C 0.215 174.596 174.700 -0.531 0.000 0.982 523 T CA 0.110 61.903 62.100 -0.512 0.000 1.134 523 T CB 0.188 68.551 68.868 -0.841 0.000 1.032 523 T HN 0.032 nan 8.240 nan 0.000 0.442 524 E N 1.934 121.687 120.200 -0.745 0.000 3.406 524 E HA 0.231 4.581 4.350 0.001 0.000 0.210 524 E C -2.180 174.340 176.600 -0.134 0.000 1.167 524 E CA -1.724 54.418 56.400 -0.431 0.000 1.132 524 E CB 1.241 30.635 29.700 -0.511 0.000 1.309 524 E HN 0.310 nan 8.360 nan 0.000 0.424 525 P HA -0.106 nan 4.420 nan 0.000 0.230 525 P C 0.919 178.265 177.300 0.075 0.000 1.158 525 P CA 0.816 63.926 63.100 0.017 0.000 0.769 525 P CB 0.462 32.150 31.700 -0.020 0.000 0.807 526 Q N -1.253 118.591 119.800 0.072 0.000 2.188 526 Q HA 0.069 4.409 4.340 0.001 0.000 0.212 526 Q C -0.230 175.833 176.000 0.105 0.000 0.846 526 Q CA -0.753 55.090 55.803 0.067 0.000 0.989 526 Q CB -0.186 28.569 28.738 0.027 0.000 1.114 526 Q HN 0.085 nan 8.270 nan 0.000 0.488 527 Y N 1.462 121.811 120.300 0.082 0.000 2.620 527 Y HA 0.018 4.568 4.550 0.000 0.000 0.330 527 Y C -0.684 175.270 175.900 0.090 0.000 1.186 527 Y CA 0.676 58.858 58.100 0.137 0.000 1.467 527 Y CB 0.467 39.123 38.460 0.327 0.000 1.262 527 Y HN 0.098 nan 8.280 nan 0.000 0.550 528 Q N 7.853 127.229 119.800 -0.708 0.000 2.340 528 Q HA 0.392 4.733 4.340 0.001 0.000 0.268 528 Q C -2.429 173.036 176.000 -0.891 0.000 1.031 528 Q CA -2.324 53.066 55.803 -0.689 0.000 0.804 528 Q CB 1.829 30.398 28.738 -0.282 0.000 1.286 528 Q HN 0.571 nan 8.270 nan 0.000 0.448 529 P HA 0.058 nan 4.420 nan 0.000 0.267 529 P C -0.486 176.735 177.300 -0.132 0.000 1.200 529 P CA 0.111 63.065 63.100 -0.244 0.000 0.772 529 P CB 0.694 32.348 31.700 -0.076 0.000 0.855 530 G N 0.703 109.485 108.800 -0.031 0.000 3.222 530 G HA2 0.192 4.152 3.960 0.001 0.000 0.263 530 G HA3 0.192 4.152 3.960 0.001 0.000 0.263 530 G C 0.382 175.290 174.900 0.013 0.000 1.312 530 G CA -0.418 44.675 45.100 -0.011 0.000 0.934 530 G HN 0.393 nan 8.290 nan 0.000 0.577 531 E N -0.275 119.930 120.200 0.009 0.000 2.051 531 E HA -0.093 4.257 4.350 0.001 0.000 0.192 531 E C 1.580 178.185 176.600 0.007 0.000 0.991 531 E CA 1.152 57.555 56.400 0.004 0.000 0.799 531 E CB 0.077 29.775 29.700 -0.004 0.000 0.748 531 E HN 0.404 nan 8.360 nan 0.000 0.449 532 N N -0.854 117.857 118.700 0.018 0.000 2.257 532 N HA 0.178 4.918 4.740 0.001 0.000 0.200 532 N C 0.217 175.754 175.510 0.045 0.000 1.163 532 N CA 0.169 53.228 53.050 0.015 0.000 0.891 532 N CB 1.449 39.940 38.487 0.006 0.000 1.067 532 N HN -0.026 nan 8.380 nan 0.000 0.497 533 L N 0.000 121.272 121.223 0.082 0.000 2.949 533 L HA 0.000 4.340 4.340 0.001 0.000 0.249 533 L CA 0.000 54.924 54.840 0.140 0.000 0.813 533 L CB 0.000 42.139 42.059 0.132 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502