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 3en5_1_B DATA FIRST_RESID 256 DATA SEQUENCE AKDAWEIPRE SLRLEVKLGQ GCFGEVWMGT WNGTTRVAIK TLKPGTMSPE DATA SEQUENCE AFLQEAQVMK KLRHEKLVQL YAVVSEEPIY IVTEYMSKGS LLDFLKGEMG DATA SEQUENCE KYLRLPQLVD MAAQIASGMA YVERMNYVHR DLRAANILVG ENLVCKVADF DATA SEQUENCE GLXXXXXXXX XXXXXXXXXP 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 0.000 177.611 177.584 0.045 0.000 1.274 256 A CA 0.000 52.058 52.037 0.035 0.000 0.836 256 A CB 0.000 19.021 19.000 0.035 0.000 0.831 257 K N 1.865 122.295 120.400 0.051 0.000 2.126 257 K HA 0.448 4.767 4.320 -0.001 0.000 0.257 257 K C -0.459 176.186 176.600 0.074 0.000 1.007 257 K CA 0.271 56.599 56.287 0.070 0.000 0.928 257 K CB 0.621 33.167 32.500 0.075 0.000 1.013 257 K HN 0.703 nan 8.250 nan 0.000 0.473 258 D N -0.200 120.263 120.400 0.105 0.000 2.569 258 D HA 0.269 4.908 4.640 -0.001 0.000 0.266 258 D C -0.035 176.330 176.300 0.109 0.000 1.164 258 D CA -0.780 53.286 54.000 0.110 0.000 1.071 258 D CB 0.718 41.611 40.800 0.157 0.000 1.183 258 D HN 0.321 nan 8.370 nan 0.000 0.613 259 A N -1.026 121.820 122.820 0.042 0.000 2.252 259 A HA 0.094 4.413 4.320 -0.001 0.000 0.207 259 A C 1.042 178.581 177.584 -0.076 0.000 1.194 259 A CA -0.208 51.802 52.037 -0.045 0.000 0.809 259 A CB -1.071 17.851 19.000 -0.130 0.000 0.814 259 A HN 0.597 nan 8.150 nan 0.000 0.482 260 W N -0.161 121.172 121.300 0.054 0.000 3.003 260 W HA 0.218 4.878 4.660 -0.001 0.000 0.257 260 W C 0.763 177.326 176.519 0.073 0.000 1.308 260 W CA -0.024 57.359 57.345 0.064 0.000 1.529 260 W CB 0.315 29.800 29.460 0.042 0.000 1.115 260 W HN 0.262 nan 8.180 nan 0.000 0.659 261 E N 1.678 122.034 120.200 0.259 0.000 2.351 261 E HA 0.301 4.650 4.350 -0.001 0.000 0.266 261 E C 0.035 176.736 176.600 0.169 0.000 1.031 261 E CA 0.114 56.626 56.400 0.187 0.000 0.911 261 E CB 0.124 29.907 29.700 0.138 0.000 0.986 261 E HN 0.087 nan 8.360 nan 0.000 0.446 262 I N 3.695 124.361 120.570 0.160 0.000 2.863 262 I HA 0.698 4.867 4.170 -0.001 0.000 0.311 262 I C -2.161 174.036 176.117 0.133 0.000 1.026 262 I CA -2.487 58.923 61.300 0.183 0.000 1.077 262 I CB 1.290 39.399 38.000 0.181 0.000 1.262 262 I HN 0.568 nan 8.210 nan 0.000 0.461 263 P HA 0.508 nan 4.420 nan 0.000 0.290 263 P C 0.494 177.854 177.300 0.100 0.000 1.276 263 P CA -0.447 62.710 63.100 0.096 0.000 0.808 263 P CB 1.234 32.987 31.700 0.088 0.000 0.966 264 R N 3.015 123.546 120.500 0.052 0.000 2.117 264 R HA -0.261 4.078 4.340 -0.001 0.000 0.243 264 R C 2.090 178.443 176.300 0.089 0.000 1.143 264 R CA 2.637 58.771 56.100 0.057 0.000 0.968 264 R CB -1.107 29.173 30.300 -0.034 0.000 0.863 264 R HN 0.522 nan 8.270 nan 0.000 0.444 265 E N 0.186 120.426 120.200 0.067 0.000 2.171 265 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 265 E C 1.718 178.373 176.600 0.092 0.000 0.997 265 E CA 1.583 58.020 56.400 0.063 0.000 0.810 265 E CB -0.846 28.881 29.700 0.045 0.000 0.738 265 E HN 0.775 nan 8.360 nan 0.000 0.467 266 S N -0.800 114.985 115.700 0.142 0.000 2.607 266 S HA 0.311 4.780 4.470 -0.001 0.000 0.224 266 S C 0.603 175.363 174.600 0.266 0.000 0.969 266 S CA -0.127 58.197 58.200 0.206 0.000 0.927 266 S CB -0.337 63.037 63.200 0.290 0.000 0.772 266 S HN 0.384 nan 8.310 nan 0.000 0.533 267 L N 1.634 122.963 121.223 0.177 0.000 2.313 267 L HA 0.696 5.035 4.340 -0.001 0.000 0.283 267 L C 0.394 177.295 176.870 0.052 0.000 1.013 267 L CA -0.686 54.230 54.840 0.127 0.000 0.816 267 L CB 1.564 43.670 42.059 0.078 0.000 1.236 267 L HN 0.191 nan 8.230 nan 0.000 0.419 268 R N 4.865 125.386 120.500 0.035 0.000 2.310 268 R HA 0.666 5.005 4.340 -0.001 0.000 0.324 268 R C -0.894 175.369 176.300 -0.063 0.000 0.955 268 R CA -0.546 55.544 56.100 -0.017 0.000 0.830 268 R CB 0.592 30.898 30.300 0.009 0.000 1.154 268 R HN 0.604 nan 8.270 nan 0.000 0.458 269 L N 2.840 123.957 121.223 -0.177 0.000 2.315 269 L HA 0.444 4.784 4.340 -0.001 0.000 0.283 269 L C 1.438 178.274 176.870 -0.056 0.000 1.089 269 L CA 0.046 54.736 54.840 -0.250 0.000 0.833 269 L CB 1.048 42.598 42.059 -0.848 0.000 1.170 269 L HN 1.015 nan 8.230 nan 0.000 0.442 270 E N 3.726 124.021 120.200 0.160 0.000 2.121 270 E HA 0.240 4.589 4.350 -0.001 0.000 0.194 270 E C 0.479 177.280 176.600 0.335 0.000 0.940 270 E CA 0.476 56.987 56.400 0.186 0.000 0.884 270 E CB 0.312 30.064 29.700 0.086 0.000 0.874 270 E HN 0.376 nan 8.360 nan 0.000 0.471 271 V N 1.514 121.609 119.914 0.301 0.000 2.495 271 V HA 0.448 4.567 4.120 -0.001 0.000 0.298 271 V C -0.268 175.749 176.094 -0.128 0.000 1.031 271 V CA -1.046 61.321 62.300 0.111 0.000 0.871 271 V CB 1.569 33.407 31.823 0.027 0.000 0.988 271 V HN 0.428 nan 8.190 nan 0.000 0.432 272 K N 2.720 122.774 120.400 -0.577 0.000 2.276 272 K HA 0.498 4.817 4.320 -0.001 0.000 0.283 272 K C 0.222 176.552 176.600 -0.449 0.000 1.044 272 K CA -0.198 55.495 56.287 -0.990 0.000 0.944 272 K CB 0.782 32.650 32.500 -1.053 0.000 1.012 272 K HN 0.651 nan 8.250 nan 0.000 0.472 273 L N 1.916 122.913 121.223 -0.377 0.000 2.653 273 L HA 0.369 4.708 4.340 -0.001 0.000 0.230 273 L C 0.818 177.599 176.870 -0.148 0.000 1.055 273 L CA -0.185 54.554 54.840 -0.169 0.000 0.880 273 L CB 1.043 43.064 42.059 -0.064 0.000 1.195 273 L HN 0.772 nan 8.230 nan 0.000 0.492 274 G N -0.535 108.151 108.800 -0.189 0.000 2.703 274 G HA2 0.598 4.557 3.960 -0.001 0.000 0.294 274 G HA3 0.598 4.557 3.960 -0.001 0.000 0.294 274 G C -1.741 173.083 174.900 -0.126 0.000 1.451 274 G CA 0.124 45.151 45.100 -0.122 0.000 0.869 274 G HN -0.037 nan 8.290 nan 0.000 0.516 275 Q N -0.709 119.045 119.800 -0.076 0.000 2.289 275 Q HA 0.870 5.209 4.340 -0.001 0.000 0.270 275 Q C 0.053 176.049 176.000 -0.007 0.000 1.038 275 Q CA -0.214 55.562 55.803 -0.044 0.000 0.812 275 Q CB 2.008 30.711 28.738 -0.059 0.000 1.300 275 Q HN 2.085 nan 8.270 nan 0.000 0.427 276 G N -0.931 107.885 108.800 0.026 0.000 3.107 276 G HA2 0.476 4.435 3.960 -0.001 0.000 0.232 276 G HA3 0.476 4.435 3.960 -0.001 0.000 0.232 276 G C 0.721 175.623 174.900 0.004 0.000 1.339 276 G CA 0.430 45.562 45.100 0.053 0.000 1.033 276 G HN 0.983 nan 8.290 nan 0.000 0.567 277 C N -1.116 118.164 119.300 -0.033 0.000 2.514 277 C HA 0.270 4.729 4.460 -0.001 0.000 0.271 277 C C 1.560 176.271 174.990 -0.466 0.000 1.399 277 C CA 0.389 59.214 59.018 -0.322 0.000 1.765 277 C CB -1.281 26.087 27.740 -0.619 0.000 1.893 277 C HN 0.468 nan 8.230 nan 0.000 0.531 278 F N -0.080 119.879 119.950 0.015 0.000 2.817 278 F HA 0.430 4.956 4.527 -0.002 0.000 0.333 278 F C 1.235 177.050 175.800 0.024 0.000 1.085 278 F CA 0.593 58.603 58.000 0.017 0.000 1.170 278 F CB 0.172 39.179 39.000 0.012 0.000 1.066 278 F HN 0.232 nan 8.300 nan 0.000 0.564 279 G N -0.353 108.554 108.800 0.179 0.000 2.490 279 G HA2 0.591 4.550 3.960 -0.001 0.000 0.308 279 G HA3 0.591 4.550 3.960 -0.001 0.000 0.308 279 G C -1.700 173.267 174.900 0.112 0.000 1.286 279 G CA -0.586 44.599 45.100 0.141 0.000 0.825 279 G HN -0.049 nan 8.290 nan 0.000 0.479 280 E N -1.790 118.486 120.200 0.125 0.000 2.413 280 E HA 0.579 4.929 4.350 -0.001 0.000 0.277 280 E C -1.497 175.157 176.600 0.090 0.000 0.958 280 E CA -0.750 55.706 56.400 0.094 0.000 0.779 280 E CB 3.180 33.002 29.700 0.203 0.000 1.278 280 E HN 0.339 nan 8.360 nan 0.000 0.456 281 V N 1.577 121.471 119.914 -0.034 0.000 2.487 281 V HA 0.461 4.580 4.120 -0.001 0.000 0.298 281 V C -1.289 174.728 176.094 -0.129 0.000 1.028 281 V CA -0.746 61.554 62.300 -0.001 0.000 0.860 281 V CB 0.782 32.599 31.823 -0.011 0.000 0.991 281 V HN 0.575 nan 8.190 nan 0.000 0.427 282 W N 3.688 124.954 121.300 -0.057 0.000 2.689 282 W HA 0.673 5.333 4.660 0.000 0.000 0.340 282 W C 0.115 176.614 176.519 -0.034 0.000 1.060 282 W CA -0.718 56.595 57.345 -0.055 0.000 1.218 282 W CB 1.739 31.134 29.460 -0.108 0.000 1.410 282 W HN 0.324 nan 8.180 nan 0.000 0.528 283 M N 2.774 122.486 119.600 0.187 0.000 2.216 283 M HA 0.618 5.097 4.480 -0.001 0.000 0.356 283 M C 0.148 176.494 176.300 0.076 0.000 1.205 283 M CA 0.417 55.746 55.300 0.047 0.000 1.122 283 M CB 0.468 33.004 32.600 -0.106 0.000 1.571 283 M HN 0.684 nan 8.290 nan 0.000 0.464 284 G N 2.330 111.132 108.800 0.004 0.000 2.663 284 G HA2 0.590 4.549 3.960 -0.001 0.000 0.299 284 G HA3 0.590 4.549 3.960 -0.001 0.000 0.299 284 G C -1.755 173.162 174.900 0.029 0.000 1.372 284 G CA -0.428 44.686 45.100 0.023 0.000 0.781 284 G HN 0.541 nan 8.290 nan 0.000 0.491 285 T N 0.398 114.990 114.554 0.063 0.000 2.824 285 T HA 0.452 4.801 4.350 -0.001 0.000 0.282 285 T C -1.556 173.273 174.700 0.215 0.000 0.993 285 T CA -0.193 61.975 62.100 0.113 0.000 0.967 285 T CB 1.713 70.621 68.868 0.067 0.000 0.960 285 T HN 0.479 nan 8.240 nan 0.000 0.441 286 W N 3.017 124.336 121.300 0.031 0.000 2.469 286 W HA 0.381 5.040 4.660 -0.001 0.000 0.320 286 W C 0.468 176.998 176.519 0.018 0.000 1.086 286 W CA -1.508 55.861 57.345 0.041 0.000 1.211 286 W CB -0.468 29.037 29.460 0.075 0.000 1.298 286 W HN 0.934 nan 8.180 nan 0.000 0.525 287 N N 3.131 121.885 118.700 0.090 0.000 2.678 287 N HA -0.240 4.499 4.740 -0.001 0.000 0.249 287 N C 0.984 176.452 175.510 -0.070 0.000 1.119 287 N CA 1.205 54.178 53.050 -0.129 0.000 0.718 287 N CB -0.996 37.217 38.487 -0.456 0.000 1.060 287 N HN 1.045 nan 8.380 nan 0.000 0.552 288 G N -1.285 107.523 108.800 0.014 0.000 2.225 288 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.267 288 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.267 288 G C 0.709 175.601 174.900 -0.014 0.000 1.024 288 G CA 1.565 46.669 45.100 0.007 0.000 0.784 288 G HN 0.813 nan 8.290 nan 0.000 0.507 289 T N -5.461 109.079 114.554 -0.023 0.000 3.074 289 T HA 0.387 4.736 4.350 -0.001 0.000 0.258 289 T C 0.505 175.199 174.700 -0.009 0.000 0.891 289 T CA 1.083 63.160 62.100 -0.039 0.000 0.867 289 T CB 1.073 69.883 68.868 -0.097 0.000 1.261 289 T HN 0.542 nan 8.240 nan 0.000 0.537 290 T N 2.343 116.919 114.554 0.037 0.000 2.848 290 T HA 0.763 5.112 4.350 -0.001 0.000 0.285 290 T C -0.132 174.670 174.700 0.171 0.000 0.995 290 T CA -0.640 61.517 62.100 0.096 0.000 0.970 290 T CB 1.686 70.609 68.868 0.091 0.000 0.976 290 T HN 0.647 nan 8.240 nan 0.000 0.441 291 R N 1.518 122.103 120.500 0.142 0.000 2.389 291 R HA 0.762 5.102 4.340 -0.001 0.000 0.295 291 R C 0.076 176.506 176.300 0.217 0.000 1.075 291 R CA -0.475 55.681 56.100 0.093 0.000 1.005 291 R CB -0.334 29.962 30.300 -0.007 0.000 0.987 291 R HN 0.936 nan 8.270 nan 0.000 0.452 292 V N -2.300 117.705 119.914 0.151 0.000 3.159 292 V HA 0.957 5.076 4.120 -0.001 0.000 0.308 292 V C -0.156 176.008 176.094 0.117 0.000 1.190 292 V CA -0.873 61.556 62.300 0.214 0.000 1.037 292 V CB 1.908 33.887 31.823 0.261 0.000 1.060 292 V HN 1.441 nan 8.190 nan 0.000 0.437 293 A N 2.186 125.084 122.820 0.129 0.000 2.324 293 A HA 0.953 5.272 4.320 -0.001 0.000 0.330 293 A C -0.889 176.709 177.584 0.024 0.000 1.165 293 A CA -0.613 51.499 52.037 0.125 0.000 0.813 293 A CB 0.887 19.985 19.000 0.163 0.000 1.197 293 A HN 0.944 nan 8.150 nan 0.000 0.484 294 I N 1.415 122.001 120.570 0.028 0.000 2.418 294 I HA 0.342 4.511 4.170 -0.001 0.000 0.287 294 I C 0.019 176.136 176.117 -0.001 0.000 1.008 294 I CA -0.241 61.024 61.300 -0.058 0.000 1.104 294 I CB 2.009 39.870 38.000 -0.232 0.000 1.264 294 I HN 0.681 nan 8.210 nan 0.000 0.438 295 K N 5.031 125.427 120.400 -0.007 0.000 2.211 295 K HA 0.654 4.973 4.320 -0.001 0.000 0.275 295 K C -0.250 176.376 176.600 0.043 0.000 1.024 295 K CA -0.315 55.992 56.287 0.033 0.000 0.887 295 K CB 1.001 33.519 32.500 0.030 0.000 1.084 295 K HN 0.744 nan 8.250 nan 0.000 0.463 296 T N 1.653 116.261 114.554 0.089 0.000 2.925 296 T HA 0.537 4.886 4.350 -0.001 0.000 0.285 296 T C -0.682 174.097 174.700 0.131 0.000 1.021 296 T CA -0.970 61.227 62.100 0.161 0.000 1.042 296 T CB 0.973 69.956 68.868 0.192 0.000 1.037 296 T HN 0.315 nan 8.240 nan 0.000 0.481 297 L N 2.002 123.287 121.223 0.104 0.000 2.333 297 L HA 0.643 4.982 4.340 -0.001 0.000 0.280 297 L C 0.644 177.556 176.870 0.071 0.000 1.004 297 L CA -0.532 54.346 54.840 0.063 0.000 0.820 297 L CB 1.043 43.081 42.059 -0.034 0.000 1.247 297 L HN 1.085 nan 8.230 nan 0.000 0.416 298 K N 5.254 125.715 120.400 0.102 0.000 2.491 298 K HA 0.260 4.579 4.320 -0.001 0.000 0.279 298 K C -2.411 174.217 176.600 0.048 0.000 1.026 298 K CA -0.948 55.383 56.287 0.075 0.000 1.070 298 K CB -1.255 31.285 32.500 0.065 0.000 0.887 298 K HN 0.505 nan 8.250 nan 0.000 0.481 299 P HA 0.078 nan 4.420 nan 0.000 0.262 299 P C 0.915 178.226 177.300 0.018 0.000 1.182 299 P CA 1.568 64.669 63.100 0.002 0.000 0.761 299 P CB 0.589 32.284 31.700 -0.008 0.000 0.795 300 G N 2.316 111.126 108.800 0.017 0.000 2.175 300 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.244 300 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.244 300 G C 1.025 175.962 174.900 0.063 0.000 0.982 300 G CA 0.473 45.593 45.100 0.033 0.000 0.641 300 G HN 0.468 nan 8.290 nan 0.000 0.527 301 T N -0.653 113.945 114.554 0.074 0.000 2.770 301 T HA 0.450 4.799 4.350 -0.001 0.000 0.263 301 T C 1.280 176.018 174.700 0.063 0.000 1.039 301 T CA 3.058 65.226 62.100 0.114 0.000 1.142 301 T CB -0.086 68.860 68.868 0.130 0.000 0.868 301 T HN 1.756 nan 8.240 nan 0.000 0.435 302 M N 0.704 120.325 119.600 0.035 0.000 2.319 302 M HA 0.579 5.058 4.480 -0.001 0.000 0.265 302 M C 0.083 176.403 176.300 0.034 0.000 1.038 302 M CA -1.426 53.898 55.300 0.040 0.000 0.946 302 M CB 0.490 33.125 32.600 0.058 0.000 1.984 302 M HN 0.190 nan 8.290 nan 0.000 0.482 303 S N 2.534 118.260 115.700 0.042 0.000 2.537 303 S HA 0.269 4.738 4.470 -0.001 0.000 0.280 303 S C -1.723 172.922 174.600 0.076 0.000 1.335 303 S CA 0.310 58.536 58.200 0.043 0.000 1.025 303 S CB -0.214 63.011 63.200 0.043 0.000 0.836 303 S HN 0.782 nan 8.310 nan 0.000 0.523 304 P HA 0.028 nan 4.420 nan 0.000 0.216 304 P C 1.898 179.281 177.300 0.138 0.000 1.153 304 P CA 1.873 65.041 63.100 0.114 0.000 0.844 304 P CB -0.463 31.274 31.700 0.063 0.000 0.787 305 E N 0.494 120.742 120.200 0.081 0.000 2.068 305 E HA -0.293 4.056 4.350 -0.001 0.000 0.207 305 E C 2.195 178.832 176.600 0.061 0.000 1.032 305 E CA 2.279 58.715 56.400 0.059 0.000 0.839 305 E CB -1.800 27.924 29.700 0.039 0.000 0.758 305 E HN 0.293 nan 8.360 nan 0.000 0.457 306 A N -0.715 122.148 122.820 0.072 0.000 1.930 306 A HA 0.169 4.488 4.320 -0.001 0.000 0.217 306 A C 2.215 179.849 177.584 0.083 0.000 1.175 306 A CA 1.654 53.728 52.037 0.062 0.000 0.627 306 A CB -0.517 18.518 19.000 0.060 0.000 0.815 306 A HN 0.612 nan 8.150 nan 0.000 0.443 307 F N 1.043 120.982 119.950 -0.017 0.000 2.046 307 F HA -0.184 4.342 4.527 -0.001 0.000 0.297 307 F C 2.666 178.448 175.800 -0.031 0.000 1.123 307 F CA 1.972 59.957 58.000 -0.025 0.000 1.199 307 F CB -0.723 38.264 39.000 -0.022 0.000 0.972 307 F HN 0.243 nan 8.300 nan 0.000 0.474 308 L N -0.035 121.087 121.223 -0.168 0.000 2.064 308 L HA -0.304 4.035 4.340 -0.001 0.000 0.216 308 L C 2.285 179.011 176.870 -0.242 0.000 1.077 308 L CA 2.863 57.556 54.840 -0.245 0.000 0.766 308 L CB -1.992 40.038 42.059 -0.049 0.000 0.890 308 L HN 0.509 nan 8.230 nan 0.000 0.435 309 Q N -0.486 119.229 119.800 -0.142 0.000 1.975 309 Q HA -0.145 4.194 4.340 -0.001 0.000 0.205 309 Q C 2.435 178.348 176.000 -0.146 0.000 0.990 309 Q CA 3.224 58.964 55.803 -0.106 0.000 0.845 309 Q CB -0.498 28.209 28.738 -0.052 0.000 0.913 309 Q HN 0.778 nan 8.270 nan 0.000 0.420 310 E N -0.317 119.785 120.200 -0.163 0.000 2.204 310 E HA 0.018 4.367 4.350 -0.001 0.000 0.194 310 E C 1.855 178.295 176.600 -0.267 0.000 0.989 310 E CA 1.124 57.428 56.400 -0.159 0.000 0.824 310 E CB -1.014 28.631 29.700 -0.092 0.000 0.756 310 E HN 0.584 nan 8.360 nan 0.000 0.477 311 A N 0.528 123.050 122.820 -0.497 0.000 2.076 311 A HA -0.264 4.055 4.320 -0.001 0.000 0.220 311 A C 2.251 179.583 177.584 -0.420 0.000 1.160 311 A CA 1.638 53.304 52.037 -0.617 0.000 0.653 311 A CB -0.386 17.965 19.000 -1.082 0.000 0.801 311 A HN 0.606 nan 8.150 nan 0.000 0.455 312 Q N -0.531 119.092 119.800 -0.294 0.000 2.112 312 Q HA -0.170 4.169 4.340 -0.001 0.000 0.206 312 Q C 2.101 177.965 176.000 -0.228 0.000 0.987 312 Q CA 1.822 57.505 55.803 -0.200 0.000 0.858 312 Q CB -0.489 28.194 28.738 -0.091 0.000 0.905 312 Q HN 0.546 nan 8.270 nan 0.000 0.420 313 V N 0.609 120.380 119.914 -0.238 0.000 2.287 313 V HA -0.355 3.765 4.120 -0.001 0.000 0.248 313 V C 2.732 178.495 176.094 -0.551 0.000 1.053 313 V CA 2.424 64.501 62.300 -0.372 0.000 1.027 313 V CB -1.142 30.516 31.823 -0.275 0.000 0.646 313 V HN 0.568 nan 8.190 nan 0.000 0.447 314 M N -0.452 118.854 119.600 -0.490 0.000 2.229 314 M HA -0.109 4.371 4.480 -0.001 0.000 0.264 314 M C 2.210 178.204 176.300 -0.511 0.000 1.063 314 M CA 2.216 57.207 55.300 -0.515 0.000 1.114 314 M CB -1.314 31.056 32.600 -0.383 0.000 1.387 314 M HN 0.428 nan 8.290 nan 0.000 0.420 315 K N 0.098 120.181 120.400 -0.528 0.000 2.155 315 K HA -0.067 4.253 4.320 -0.001 0.000 0.203 315 K C 1.923 178.431 176.600 -0.153 0.000 1.052 315 K CA 1.502 57.462 56.287 -0.545 0.000 0.948 315 K CB -0.098 32.076 32.500 -0.542 0.000 0.728 315 K HN 0.676 nan 8.250 nan 0.000 0.448 316 K N 0.335 120.621 120.400 -0.190 0.000 2.379 316 K HA 0.133 4.452 4.320 -0.001 0.000 0.194 316 K C 0.081 176.615 176.600 -0.110 0.000 1.031 316 K CA 0.162 56.395 56.287 -0.090 0.000 1.037 316 K CB 0.308 32.758 32.500 -0.083 0.000 0.824 316 K HN 0.031 nan 8.250 nan 0.000 0.516 317 L N 1.347 122.440 121.223 -0.218 0.000 2.295 317 L HA 0.505 4.844 4.340 -0.001 0.000 0.285 317 L C 0.008 176.872 176.870 -0.011 0.000 1.035 317 L CA -0.639 54.148 54.840 -0.089 0.000 0.806 317 L CB 1.497 43.377 42.059 -0.298 0.000 1.214 317 L HN -0.017 nan 8.230 nan 0.000 0.426 318 R N 2.601 123.139 120.500 0.064 0.000 2.531 318 R HA 0.614 4.954 4.340 -0.001 0.000 0.293 318 R C -1.522 174.643 176.300 -0.226 0.000 1.124 318 R CA -0.715 55.374 56.100 -0.019 0.000 0.945 318 R CB 1.111 31.448 30.300 0.063 0.000 1.195 318 R HN 0.827 nan 8.270 nan 0.000 0.433 319 H N 0.778 119.622 119.070 -0.377 0.000 3.064 319 H HA 0.445 5.001 4.556 -0.001 0.000 0.352 319 H C 0.740 175.934 175.328 -0.224 0.000 1.260 319 H CA 0.509 56.260 56.048 -0.494 0.000 1.160 319 H CB 2.013 31.180 29.762 -0.991 0.000 1.879 319 H HN 0.637 nan 8.280 nan 0.000 0.544 320 E N 2.542 122.362 120.200 -0.634 0.000 2.267 320 E HA -0.125 4.224 4.350 -0.001 0.000 0.197 320 E C 0.725 177.307 176.600 -0.029 0.000 0.998 320 E CA 1.405 57.638 56.400 -0.279 0.000 0.830 320 E CB -0.111 29.399 29.700 -0.318 0.000 0.751 320 E HN 0.411 nan 8.360 nan 0.000 0.491 321 K N -0.884 119.656 120.400 0.234 0.000 2.455 321 K HA 0.325 4.644 4.320 -0.001 0.000 0.206 321 K C -0.760 175.943 176.600 0.171 0.000 1.027 321 K CA -0.333 56.076 56.287 0.203 0.000 1.113 321 K CB 0.499 33.133 32.500 0.223 0.000 0.850 321 K HN 0.200 nan 8.250 nan 0.000 0.503 322 L N 0.665 121.988 121.223 0.166 0.000 2.334 322 L HA 0.325 4.664 4.340 -0.001 0.000 0.276 322 L C -0.130 176.786 176.870 0.077 0.000 1.014 322 L CA -1.055 53.873 54.840 0.146 0.000 0.815 322 L CB 1.846 43.992 42.059 0.145 0.000 1.268 322 L HN -0.229 nan 8.230 nan 0.000 0.428 323 V N 2.694 122.650 119.914 0.070 0.000 2.450 323 V HA 0.254 4.373 4.120 -0.001 0.000 0.281 323 V C 0.876 176.945 176.094 -0.042 0.000 1.019 323 V CA -0.290 62.008 62.300 -0.003 0.000 1.062 323 V CB 0.091 31.904 31.823 -0.015 0.000 0.979 323 V HN 0.882 nan 8.190 nan 0.000 0.477 324 Q N 5.022 124.790 119.800 -0.054 0.000 2.262 324 Q HA 0.380 4.719 4.340 -0.001 0.000 0.272 324 Q C -0.369 175.544 176.000 -0.144 0.000 1.076 324 Q CA -0.342 55.446 55.803 -0.025 0.000 0.905 324 Q CB 0.356 29.171 28.738 0.128 0.000 1.182 324 Q HN 0.804 nan 8.270 nan 0.000 0.390 325 L N 2.722 123.882 121.223 -0.105 0.000 2.514 325 L HA 0.138 4.477 4.340 -0.001 0.000 0.280 325 L C 0.123 177.115 176.870 0.204 0.000 1.223 325 L CA 0.696 55.453 54.840 -0.140 0.000 0.864 325 L CB 0.399 42.227 42.059 -0.386 0.000 1.118 325 L HN 0.792 nan 8.230 nan 0.000 0.494 326 Y N 3.758 124.102 120.300 0.073 0.000 2.559 326 Y HA 0.647 5.197 4.550 -0.001 0.000 0.279 326 Y C 0.826 176.853 175.900 0.212 0.000 1.117 326 Y CA -0.037 58.159 58.100 0.161 0.000 1.263 326 Y CB -0.151 38.251 38.460 -0.097 0.000 1.230 326 Y HN 0.719 nan 8.280 nan 0.000 0.528 327 A N -0.575 122.374 122.820 0.214 0.000 2.490 327 A HA 0.617 4.937 4.320 -0.001 0.000 0.292 327 A C -1.730 175.903 177.584 0.082 0.000 1.047 327 A CA -0.090 52.061 52.037 0.190 0.000 0.632 327 A CB 0.500 19.416 19.000 -0.140 0.000 1.323 327 A HN 0.224 nan 8.150 nan 0.000 0.448 328 V N -2.033 117.968 119.914 0.143 0.000 3.049 328 V HA 0.901 5.021 4.120 -0.001 0.000 0.309 328 V C -1.214 174.957 176.094 0.128 0.000 1.148 328 V CA -0.768 61.621 62.300 0.149 0.000 0.990 328 V CB 1.709 33.685 31.823 0.255 0.000 1.039 328 V HN 1.285 nan 8.190 nan 0.000 0.430 329 V N 3.445 123.408 119.914 0.082 0.000 2.326 329 V HA 0.384 4.503 4.120 -0.001 0.000 0.281 329 V C 0.876 176.929 176.094 -0.068 0.000 1.015 329 V CA 0.290 62.587 62.300 -0.005 0.000 0.823 329 V CB 0.923 32.683 31.823 -0.105 0.000 1.009 329 V HN 1.041 nan 8.190 nan 0.000 0.436 330 S N 2.041 117.747 115.700 0.011 0.000 2.593 330 S HA 0.133 4.603 4.470 -0.001 0.000 0.217 330 S C 0.920 175.496 174.600 -0.040 0.000 0.966 330 S CA 0.622 58.843 58.200 0.036 0.000 0.914 330 S CB -0.013 63.288 63.200 0.168 0.000 0.776 330 S HN 0.943 nan 8.310 nan 0.000 0.523 331 E N 1.531 121.679 120.200 -0.086 0.000 2.249 331 E HA 0.579 4.929 4.350 -0.001 0.000 0.280 331 E C -0.133 176.366 176.600 -0.169 0.000 1.016 331 E CA -0.331 56.009 56.400 -0.100 0.000 0.830 331 E CB -0.250 29.400 29.700 -0.082 0.000 1.081 331 E HN 0.549 nan 8.360 nan 0.000 0.395 332 E N 3.069 123.187 120.200 -0.136 0.000 2.384 332 E HA 0.397 4.747 4.350 -0.001 0.000 0.266 332 E C -1.796 174.705 176.600 -0.164 0.000 1.012 332 E CA -1.152 55.159 56.400 -0.148 0.000 0.901 332 E CB -0.455 29.191 29.700 -0.089 0.000 0.967 332 E HN 0.594 nan 8.360 nan 0.000 0.435 333 P HA 0.234 nan 4.420 nan 0.000 0.271 333 P C -0.434 176.668 177.300 -0.331 0.000 1.226 333 P CA -0.174 62.815 63.100 -0.184 0.000 0.765 333 P CB 0.338 31.985 31.700 -0.088 0.000 0.835 334 I N 3.937 124.359 120.570 -0.247 0.000 2.496 334 I HA 0.060 4.229 4.170 -0.001 0.000 0.285 334 I C 0.192 176.255 176.117 -0.089 0.000 1.080 334 I CA -0.203 60.896 61.300 -0.335 0.000 1.404 334 I CB -0.042 37.604 38.000 -0.590 0.000 1.403 334 I HN 0.261 nan 8.210 nan 0.000 0.539 335 Y N 6.373 126.554 120.300 -0.198 0.000 2.360 335 Y HA 0.547 5.096 4.550 -0.001 0.000 0.337 335 Y C 0.121 175.959 175.900 -0.102 0.000 1.039 335 Y CA -1.536 56.487 58.100 -0.129 0.000 1.109 335 Y CB 1.246 39.647 38.460 -0.097 0.000 1.201 335 Y HN 0.327 nan 8.280 nan 0.000 0.458 336 I N 3.470 124.095 120.570 0.092 0.000 2.378 336 I HA 0.416 4.586 4.170 -0.001 0.000 0.291 336 I C -0.762 175.347 176.117 -0.014 0.000 0.992 336 I CA -0.847 60.488 61.300 0.058 0.000 1.154 336 I CB 1.552 39.595 38.000 0.073 0.000 1.315 336 I HN 0.160 nan 8.210 nan 0.000 0.448 337 V N 5.188 125.067 119.914 -0.059 0.000 2.370 337 V HA 0.556 4.675 4.120 -0.001 0.000 0.283 337 V C 0.289 176.283 176.094 -0.168 0.000 1.023 337 V CA -0.343 61.878 62.300 -0.131 0.000 0.857 337 V CB 1.324 32.994 31.823 -0.256 0.000 0.985 337 V HN 0.903 nan 8.190 nan 0.000 0.443 338 T N 0.778 115.195 114.554 -0.228 0.000 2.864 338 T HA 0.609 4.959 4.350 -0.001 0.000 0.289 338 T C -0.261 174.011 174.700 -0.713 0.000 1.082 338 T CA -0.835 60.995 62.100 -0.451 0.000 1.009 338 T CB 1.858 70.572 68.868 -0.256 0.000 1.234 338 T HN 0.824 nan 8.240 nan 0.000 0.526 339 E N 0.440 120.039 120.200 -1.002 0.000 2.437 339 E HA 0.047 4.396 4.350 -0.001 0.000 0.263 339 E C -1.234 175.309 176.600 -0.095 0.000 1.030 339 E CA -0.688 55.384 56.400 -0.547 0.000 0.934 339 E CB 0.212 29.758 29.700 -0.258 0.000 0.943 339 E HN 0.643 nan 8.360 nan 0.000 0.444 340 Y N 4.000 124.273 120.300 -0.045 0.000 2.350 340 Y HA 0.224 4.773 4.550 -0.001 0.000 0.340 340 Y C -0.658 175.233 175.900 -0.015 0.000 1.006 340 Y CA -1.129 56.963 58.100 -0.014 0.000 1.166 340 Y CB 0.944 39.428 38.460 0.040 0.000 1.168 340 Y HN 0.467 nan 8.280 nan 0.000 0.502 341 M N 6.303 125.572 119.600 -0.552 0.000 2.080 341 M HA 0.124 4.604 4.480 -0.001 0.000 0.350 341 M C 1.226 177.067 176.300 -0.765 0.000 1.143 341 M CA -0.152 54.847 55.300 -0.502 0.000 1.064 341 M CB 0.608 33.038 32.600 -0.284 0.000 1.429 341 M HN 0.854 nan 8.290 nan 0.000 0.418 342 S N 1.962 117.259 115.700 -0.671 0.000 2.488 342 S HA -0.096 4.373 4.470 -0.001 0.000 0.246 342 S C 0.994 175.445 174.600 -0.248 0.000 0.992 342 S CA 1.022 58.939 58.200 -0.471 0.000 0.963 342 S CB -0.023 63.099 63.200 -0.130 0.000 0.754 342 S HN 0.586 nan 8.310 nan 0.000 0.519 343 K N 0.901 121.148 120.400 -0.254 0.000 2.447 343 K HA 0.350 4.669 4.320 -0.001 0.000 0.205 343 K C 1.273 177.807 176.600 -0.109 0.000 1.059 343 K CA 0.399 56.594 56.287 -0.154 0.000 1.065 343 K CB 0.275 32.610 32.500 -0.274 0.000 0.885 343 K HN 0.463 nan 8.250 nan 0.000 0.545 344 G N 2.175 110.886 108.800 -0.149 0.000 2.601 344 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.261 344 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.261 344 G C -0.068 174.789 174.900 -0.071 0.000 1.289 344 G CA 0.065 45.110 45.100 -0.092 0.000 0.920 344 G HN 0.382 nan 8.290 nan 0.000 0.571 345 S N -0.526 115.156 115.700 -0.031 0.000 2.568 345 S HA 0.305 4.774 4.470 -0.001 0.000 0.282 345 S C 1.560 176.178 174.600 0.031 0.000 1.338 345 S CA 0.396 58.586 58.200 -0.018 0.000 1.045 345 S CB 1.431 64.621 63.200 -0.017 0.000 0.873 345 S HN 1.942 nan 8.310 nan 0.000 0.516 346 L N 2.432 123.670 121.223 0.024 0.000 2.079 346 L HA -0.000 4.339 4.340 -0.001 0.000 0.210 346 L C 2.027 178.972 176.870 0.125 0.000 1.081 346 L CA 1.598 56.495 54.840 0.096 0.000 0.752 346 L CB -1.274 40.816 42.059 0.052 0.000 0.896 346 L HN 0.851 nan 8.230 nan 0.000 0.433 347 L N -0.331 120.929 121.223 0.061 0.000 2.017 347 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 347 L C 2.095 179.008 176.870 0.072 0.000 1.073 347 L CA 2.019 56.894 54.840 0.057 0.000 0.745 347 L CB -1.024 41.045 42.059 0.018 0.000 0.894 347 L HN 0.321 nan 8.230 nan 0.000 0.432 348 D N -1.147 119.297 120.400 0.072 0.000 2.117 348 D HA -0.220 4.419 4.640 -0.001 0.000 0.198 348 D C 2.031 178.406 176.300 0.125 0.000 0.982 348 D CA 1.264 55.310 54.000 0.077 0.000 0.828 348 D CB -0.375 40.461 40.800 0.060 0.000 0.967 348 D HN 0.341 nan 8.370 nan 0.000 0.464 349 F N 1.693 121.642 119.950 -0.003 0.000 2.043 349 F HA -0.191 4.336 4.527 0.000 0.000 0.297 349 F C 2.200 178.011 175.800 0.019 0.000 1.121 349 F CA 1.305 59.308 58.000 0.005 0.000 1.199 349 F CB -0.562 38.437 39.000 -0.002 0.000 0.968 349 F HN -0.118 nan 8.300 nan 0.000 0.478 350 L N -0.125 121.112 121.223 0.022 0.000 2.043 350 L HA -0.272 4.067 4.340 -0.001 0.000 0.212 350 L C 2.281 179.101 176.870 -0.083 0.000 1.075 350 L CA 1.795 56.591 54.840 -0.074 0.000 0.752 350 L CB -0.737 41.339 42.059 0.028 0.000 0.891 350 L HN 0.114 nan 8.230 nan 0.000 0.432 351 K N -0.204 120.179 120.400 -0.029 0.000 2.418 351 K HA 0.053 4.372 4.320 -0.001 0.000 0.195 351 K C 1.199 177.777 176.600 -0.036 0.000 1.035 351 K CA 0.305 56.580 56.287 -0.020 0.000 1.003 351 K CB 0.102 32.608 32.500 0.011 0.000 0.793 351 K HN 0.354 nan 8.250 nan 0.000 0.494 352 G N 0.297 109.061 108.800 -0.060 0.000 2.695 352 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.213 352 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.213 352 G C 0.359 175.221 174.900 -0.062 0.000 1.406 352 G CA -0.364 44.709 45.100 -0.045 0.000 1.049 352 G HN 0.055 nan 8.290 nan 0.000 0.573 353 E N -1.041 119.142 120.200 -0.027 0.000 2.130 353 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 353 E C 2.392 179.023 176.600 0.050 0.000 0.998 353 E CA 1.057 57.473 56.400 0.027 0.000 0.806 353 E CB -0.066 29.666 29.700 0.055 0.000 0.738 353 E HN 0.243 nan 8.360 nan 0.000 0.459 354 M N -0.535 119.005 119.600 -0.100 0.000 2.492 354 M HA -0.006 4.473 4.480 -0.001 0.000 0.262 354 M C 2.182 178.384 176.300 -0.165 0.000 1.090 354 M CA 0.880 56.083 55.300 -0.162 0.000 1.110 354 M CB -0.973 31.229 32.600 -0.663 0.000 1.407 354 M HN 0.159 nan 8.290 nan 0.000 0.470 355 G N 1.882 110.563 108.800 -0.199 0.000 2.476 355 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 355 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 355 G C 1.489 176.312 174.900 -0.129 0.000 1.164 355 G CA 1.506 46.510 45.100 -0.159 0.000 0.768 355 G HN 0.635 nan 8.290 nan 0.000 0.560 356 K N -0.877 119.408 120.400 -0.192 0.000 2.439 356 K HA 0.073 4.392 4.320 -0.001 0.000 0.197 356 K C 1.623 177.991 176.600 -0.387 0.000 1.041 356 K CA 0.976 57.068 56.287 -0.326 0.000 0.970 356 K CB -0.251 31.977 32.500 -0.453 0.000 0.773 356 K HN 0.444 nan 8.250 nan 0.000 0.479 357 Y N 0.995 121.261 120.300 -0.057 0.000 2.507 357 Y HA 0.297 4.847 4.550 -0.000 0.000 0.263 357 Y C 0.493 176.381 175.900 -0.019 0.000 1.093 357 Y CA -0.697 57.383 58.100 -0.033 0.000 1.285 357 Y CB 0.401 38.840 38.460 -0.034 0.000 1.115 357 Y HN -0.140 nan 8.280 nan 0.000 0.533 358 L N 2.579 123.857 121.223 0.092 0.000 2.499 358 L HA 0.067 4.407 4.340 -0.001 0.000 0.273 358 L C 0.322 177.228 176.870 0.060 0.000 1.195 358 L CA 0.359 55.238 54.840 0.065 0.000 0.882 358 L CB 0.226 42.300 42.059 0.024 0.000 1.133 358 L HN 0.119 nan 8.230 nan 0.000 0.483 359 R N 2.059 122.604 120.500 0.075 0.000 2.950 359 R HA 0.284 4.623 4.340 -0.001 0.000 0.253 359 R C 0.696 177.045 176.300 0.081 0.000 1.168 359 R CA -1.030 55.126 56.100 0.093 0.000 1.014 359 R CB 0.512 30.890 30.300 0.131 0.000 1.228 359 R HN 0.354 nan 8.270 nan 0.000 0.487 360 L N 1.980 123.268 121.223 0.108 0.000 2.043 360 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 360 L C -0.976 175.946 176.870 0.086 0.000 1.075 360 L CA 2.269 57.159 54.840 0.084 0.000 0.752 360 L CB -1.129 40.974 42.059 0.074 0.000 0.891 360 L HN 0.495 nan 8.230 nan 0.000 0.432 361 P HA -0.155 nan 4.420 nan 0.000 0.215 361 P C 1.434 178.713 177.300 -0.036 0.000 1.157 361 P CA 1.125 64.061 63.100 -0.272 0.000 0.863 361 P CB 0.021 31.430 31.700 -0.485 0.000 0.787 362 Q N -0.323 119.473 119.800 -0.005 0.000 2.045 362 Q HA -0.155 4.184 4.340 -0.001 0.000 0.206 362 Q C 2.199 178.242 176.000 0.073 0.000 0.991 362 Q CA 1.573 57.405 55.803 0.048 0.000 0.851 362 Q CB -1.524 27.259 28.738 0.075 0.000 0.911 362 Q HN 0.232 nan 8.270 nan 0.000 0.418 363 L N -0.687 120.577 121.223 0.070 0.000 2.141 363 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 363 L C 2.070 178.968 176.870 0.046 0.000 1.094 363 L CA 0.513 55.389 54.840 0.061 0.000 0.763 363 L CB -0.267 41.818 42.059 0.043 0.000 0.908 363 L HN 0.098 nan 8.230 nan 0.000 0.437 364 V N -0.540 119.413 119.914 0.064 0.000 2.591 364 V HA -0.220 3.899 4.120 -0.001 0.000 0.249 364 V C 2.238 178.382 176.094 0.083 0.000 1.053 364 V CA 1.558 63.877 62.300 0.031 0.000 1.068 364 V CB -0.313 31.503 31.823 -0.012 0.000 0.689 364 V HN 0.508 nan 8.190 nan 0.000 0.462 365 D N 0.285 120.749 120.400 0.107 0.000 2.092 365 D HA -0.217 4.422 4.640 -0.001 0.000 0.193 365 D C 2.166 178.518 176.300 0.085 0.000 0.994 365 D CA 1.808 55.864 54.000 0.093 0.000 0.828 365 D CB -0.015 40.828 40.800 0.072 0.000 0.963 365 D HN 0.382 nan 8.370 nan 0.000 0.450 366 M N 0.588 120.236 119.600 0.080 0.000 2.108 366 M HA -0.156 4.323 4.480 -0.001 0.000 0.261 366 M C 2.561 178.924 176.300 0.106 0.000 1.066 366 M CA 1.625 56.973 55.300 0.079 0.000 1.107 366 M CB -0.340 32.306 32.600 0.077 0.000 1.356 366 M HN 0.031 nan 8.290 nan 0.000 0.406 367 A N 0.469 123.354 122.820 0.108 0.000 1.940 367 A HA -0.065 4.255 4.320 -0.001 0.000 0.219 367 A C 2.383 180.156 177.584 0.314 0.000 1.176 367 A CA 2.016 54.162 52.037 0.182 0.000 0.631 367 A CB -0.832 18.231 19.000 0.105 0.000 0.814 367 A HN 0.523 nan 8.150 nan 0.000 0.446 368 A N -0.862 122.075 122.820 0.196 0.000 1.897 368 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 368 A C 2.102 179.766 177.584 0.132 0.000 1.181 368 A CA 1.371 53.505 52.037 0.161 0.000 0.620 368 A CB -0.491 18.577 19.000 0.113 0.000 0.821 368 A HN 0.631 nan 8.150 nan 0.000 0.443 369 Q N -0.379 119.492 119.800 0.118 0.000 2.096 369 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 369 Q C 2.022 178.084 176.000 0.102 0.000 0.982 369 Q CA 1.641 57.504 55.803 0.100 0.000 0.850 369 Q CB -0.356 28.427 28.738 0.075 0.000 0.901 369 Q HN 0.729 nan 8.270 nan 0.000 0.422 370 I N 0.651 121.301 120.570 0.134 0.000 2.202 370 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 370 I C 2.467 178.625 176.117 0.069 0.000 1.091 370 I CA 0.915 62.297 61.300 0.138 0.000 1.368 370 I CB -0.443 37.704 38.000 0.246 0.000 1.058 370 I HN 0.155 nan 8.210 nan 0.000 0.410 371 A N -0.008 122.880 122.820 0.114 0.000 1.948 371 A HA -0.287 4.033 4.320 -0.001 0.000 0.220 371 A C 2.488 180.023 177.584 -0.081 0.000 1.177 371 A CA 2.420 54.394 52.037 -0.105 0.000 0.636 371 A CB -0.838 18.124 19.000 -0.063 0.000 0.815 371 A HN 0.474 nan 8.150 nan 0.000 0.449 372 S N -0.575 115.128 115.700 0.004 0.000 2.355 372 S HA 0.018 4.488 4.470 -0.001 0.000 0.222 372 S C 2.130 176.659 174.600 -0.119 0.000 1.031 372 S CA 1.695 59.905 58.200 0.018 0.000 0.993 372 S CB -0.904 62.365 63.200 0.116 0.000 0.859 372 S HN 0.703 nan 8.310 nan 0.000 0.453 373 G N 2.059 110.791 108.800 -0.114 0.000 2.513 373 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.219 373 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.219 373 G C 1.520 176.309 174.900 -0.186 0.000 1.160 373 G CA 1.408 46.387 45.100 -0.202 0.000 0.767 373 G HN 0.456 nan 8.290 nan 0.000 0.571 374 M N 1.084 120.496 119.600 -0.314 0.000 2.175 374 M HA 0.099 4.578 4.480 -0.001 0.000 0.264 374 M C 3.022 179.075 176.300 -0.411 0.000 1.063 374 M CA 1.066 55.996 55.300 -0.617 0.000 1.119 374 M CB -1.367 30.288 32.600 -1.576 0.000 1.377 374 M HN 0.324 nan 8.290 nan 0.000 0.415 375 A N -0.869 121.832 122.820 -0.198 0.000 1.978 375 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 375 A C 2.155 179.757 177.584 0.030 0.000 1.170 375 A CA 1.502 53.561 52.037 0.036 0.000 0.636 375 A CB -1.069 17.980 19.000 0.081 0.000 0.810 375 A HN 0.542 nan 8.150 nan 0.000 0.448 376 Y N 0.468 120.665 120.300 -0.171 0.000 2.133 376 Y HA -0.141 4.408 4.550 -0.001 0.000 0.287 376 Y C 2.266 178.136 175.900 -0.050 0.000 1.134 376 Y CA 1.878 59.888 58.100 -0.149 0.000 1.133 376 Y CB -0.496 37.715 38.460 -0.415 0.000 0.987 376 Y HN 0.034 nan 8.280 nan 0.000 0.502 377 V N 1.283 121.145 119.914 -0.087 0.000 2.317 377 V HA -0.381 3.738 4.120 -0.001 0.000 0.251 377 V C 2.417 178.509 176.094 -0.003 0.000 1.065 377 V CA 2.418 64.690 62.300 -0.046 0.000 1.049 377 V CB -0.816 31.087 31.823 0.132 0.000 0.651 377 V HN 0.576 nan 8.190 nan 0.000 0.450 378 E N 0.117 120.334 120.200 0.029 0.000 2.031 378 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 378 E C 2.495 179.112 176.600 0.029 0.000 0.994 378 E CA 1.394 57.853 56.400 0.098 0.000 0.800 378 E CB -0.116 29.705 29.700 0.201 0.000 0.752 378 E HN 0.534 nan 8.360 nan 0.000 0.447 379 R N -0.344 120.144 120.500 -0.021 0.000 2.117 379 R HA -0.133 4.206 4.340 -0.001 0.000 0.243 379 R C 2.245 178.494 176.300 -0.085 0.000 1.143 379 R CA 1.586 57.659 56.100 -0.045 0.000 0.968 379 R CB -0.227 30.048 30.300 -0.042 0.000 0.863 379 R HN 0.333 nan 8.270 nan 0.000 0.444 380 M N 0.676 120.172 119.600 -0.173 0.000 2.630 380 M HA -0.009 4.470 4.480 -0.001 0.000 0.254 380 M C -0.012 176.325 176.300 0.060 0.000 1.092 380 M CA 0.634 55.894 55.300 -0.067 0.000 1.087 380 M CB -0.685 31.823 32.600 -0.152 0.000 1.453 380 M HN 0.178 nan 8.290 nan 0.000 0.509 381 N N -0.392 118.315 118.700 0.012 0.000 2.776 381 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 381 N C -0.970 174.463 175.510 -0.128 0.000 1.111 381 N CA 0.708 53.727 53.050 -0.052 0.000 0.711 381 N CB -1.774 36.645 38.487 -0.114 0.000 1.065 381 N HN 0.376 nan 8.380 nan 0.000 0.556 382 Y N -0.810 119.482 120.300 -0.014 0.000 2.596 382 Y HA 0.687 5.236 4.550 -0.001 0.000 0.326 382 Y C 0.824 176.781 175.900 0.094 0.000 1.167 382 Y CA -0.722 57.391 58.100 0.022 0.000 1.246 382 Y CB 1.367 39.822 38.460 -0.009 0.000 1.347 382 Y HN -0.171 nan 8.280 nan 0.000 0.515 383 V N 0.228 120.338 119.914 0.326 0.000 2.623 383 V HA 0.129 4.249 4.120 -0.001 0.000 0.304 383 V C 0.088 176.366 176.094 0.307 0.000 1.054 383 V CA -0.755 61.716 62.300 0.286 0.000 0.882 383 V CB 1.418 33.376 31.823 0.225 0.000 1.002 383 V HN 0.974 nan 8.190 nan 0.000 0.424 384 H N 4.825 124.009 119.070 0.190 0.000 2.284 384 H HA 0.106 4.661 4.556 -0.001 0.000 0.304 384 H C 1.775 177.106 175.328 0.006 0.000 1.069 384 H CA 3.179 59.256 56.048 0.048 0.000 1.327 384 H CB 0.264 29.932 29.762 -0.158 0.000 1.387 384 H HN 0.847 nan 8.280 nan 0.000 0.498 385 R N -0.443 120.249 120.500 0.320 0.000 3.405 385 R HA -0.182 4.158 4.340 -0.001 0.000 0.458 385 R C 0.653 177.071 176.300 0.197 0.000 0.589 385 R CA 1.638 57.841 56.100 0.172 0.000 1.480 385 R CB -2.935 27.249 30.300 -0.194 0.000 2.107 385 R HN 0.582 nan 8.270 nan 0.000 0.379 386 D N -0.784 119.806 120.400 0.317 0.000 2.945 386 D HA 0.420 5.059 4.640 -0.001 0.000 0.340 386 D C -0.646 175.572 176.300 -0.136 0.000 1.240 386 D CA -0.315 53.758 54.000 0.122 0.000 0.749 386 D CB 0.201 41.041 40.800 0.067 0.000 1.217 386 D HN 0.522 nan 8.370 nan 0.000 0.514 387 L N 2.515 123.545 121.223 -0.322 0.000 2.331 387 L HA 0.581 4.920 4.340 -0.001 0.000 0.278 387 L C -0.017 176.751 176.870 -0.171 0.000 1.106 387 L CA 0.568 55.135 54.840 -0.455 0.000 0.824 387 L CB 0.054 41.935 42.059 -0.296 0.000 1.142 387 L HN 0.412 nan 8.230 nan 0.000 0.443 388 R N 3.262 123.621 120.500 -0.234 0.000 3.231 388 R HA 0.389 4.728 4.340 -0.001 0.000 0.279 388 R C -0.205 175.958 176.300 -0.228 0.000 0.990 388 R CA -0.305 55.619 56.100 -0.294 0.000 0.879 388 R CB -0.189 29.552 30.300 -0.932 0.000 1.289 388 R HN 0.427 nan 8.270 nan 0.000 0.529 389 A N 1.093 123.830 122.820 -0.138 0.000 1.986 389 A HA -0.098 4.222 4.320 -0.001 0.000 0.220 389 A C 2.136 179.663 177.584 -0.095 0.000 1.171 389 A CA 2.274 54.272 52.037 -0.065 0.000 0.640 389 A CB -0.779 18.232 19.000 0.018 0.000 0.811 389 A HN 0.883 nan 8.150 nan 0.000 0.451 390 A N -0.274 122.443 122.820 -0.171 0.000 2.015 390 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 390 A C 1.574 179.088 177.584 -0.117 0.000 1.163 390 A CA 1.377 53.331 52.037 -0.138 0.000 0.646 390 A CB -0.354 18.535 19.000 -0.185 0.000 0.806 390 A HN 0.515 nan 8.150 nan 0.000 0.448 391 N N -0.043 118.572 118.700 -0.141 0.000 2.268 391 N HA 0.163 4.903 4.740 -0.001 0.000 0.204 391 N C -0.452 175.011 175.510 -0.078 0.000 1.124 391 N CA 0.276 53.268 53.050 -0.098 0.000 0.838 391 N CB 0.482 38.912 38.487 -0.096 0.000 0.994 391 N HN 0.282 nan 8.380 nan 0.000 0.489 392 I N 1.359 121.886 120.570 -0.073 0.000 2.441 392 I HA 0.379 4.548 4.170 -0.001 0.000 0.295 392 I C 0.171 176.257 176.117 -0.052 0.000 0.994 392 I CA -0.632 60.637 61.300 -0.051 0.000 1.144 392 I CB 1.714 39.692 38.000 -0.037 0.000 1.314 392 I HN -0.248 nan 8.210 nan 0.000 0.445 393 L N 5.435 126.621 121.223 -0.061 0.000 2.334 393 L HA 0.695 5.035 4.340 -0.001 0.000 0.273 393 L C -0.450 176.342 176.870 -0.130 0.000 1.013 393 L CA -0.933 53.851 54.840 -0.094 0.000 0.816 393 L CB 2.291 44.292 42.059 -0.097 0.000 1.278 393 L HN 0.223 nan 8.230 nan 0.000 0.431 394 V N 0.640 120.435 119.914 -0.199 0.000 2.715 394 V HA 0.819 4.938 4.120 -0.001 0.000 0.310 394 V C 0.360 176.281 176.094 -0.289 0.000 1.054 394 V CA -0.431 61.692 62.300 -0.295 0.000 0.928 394 V CB 1.657 33.153 31.823 -0.545 0.000 1.007 394 V HN 0.901 nan 8.190 nan 0.000 0.437 395 G N 0.999 109.645 108.800 -0.256 0.000 3.175 395 G HA2 0.678 4.637 3.960 -0.001 0.000 0.255 395 G HA3 0.678 4.637 3.960 -0.001 0.000 0.255 395 G C -0.298 174.500 174.900 -0.171 0.000 1.352 395 G CA 0.056 45.040 45.100 -0.195 0.000 1.037 395 G HN 0.969 nan 8.290 nan 0.000 0.556 396 E N -0.525 119.615 120.200 -0.099 0.000 2.437 396 E HA 0.267 4.616 4.350 -0.001 0.000 0.263 396 E C 0.874 177.438 176.600 -0.061 0.000 1.030 396 E CA 0.263 56.626 56.400 -0.062 0.000 0.934 396 E CB -0.095 29.592 29.700 -0.021 0.000 0.943 396 E HN 0.823 nan 8.360 nan 0.000 0.444 397 N N 0.029 118.704 118.700 -0.041 0.000 2.829 397 N HA -0.205 4.534 4.740 -0.001 0.000 0.250 397 N C 0.171 175.663 175.510 -0.030 0.000 1.090 397 N CA 0.887 53.924 53.050 -0.022 0.000 0.781 397 N CB -1.197 37.282 38.487 -0.015 0.000 1.124 397 N HN 1.049 nan 8.380 nan 0.000 0.559 398 L N -2.293 118.887 121.223 -0.072 0.000 3.865 398 L HA -0.253 4.087 4.340 -0.001 0.000 0.408 398 L C 0.034 176.854 176.870 -0.083 0.000 1.209 398 L CA 0.279 55.066 54.840 -0.089 0.000 0.940 398 L CB -1.938 40.130 42.059 0.014 0.000 1.971 398 L HN 0.002 nan 8.230 nan 0.000 0.899 399 V N 0.021 119.877 119.914 -0.097 0.000 2.614 399 V HA 0.140 4.259 4.120 -0.001 0.000 0.291 399 V C 0.755 176.792 176.094 -0.096 0.000 1.049 399 V CA 0.134 62.392 62.300 -0.069 0.000 1.038 399 V CB 1.486 33.275 31.823 -0.056 0.000 0.980 399 V HN 0.417 nan 8.190 nan 0.000 0.481 400 C N 5.580 124.849 119.300 -0.050 0.000 2.455 400 C HA 0.661 5.121 4.460 -0.001 0.000 0.320 400 C C -0.074 174.910 174.990 -0.011 0.000 1.226 400 C CA -1.210 57.781 59.018 -0.045 0.000 1.569 400 C CB 1.089 28.823 27.740 -0.011 0.000 2.200 400 C HN 0.890 nan 8.230 nan 0.000 0.491 401 K N 2.101 122.491 120.400 -0.017 0.000 2.482 401 K HA 0.561 4.880 4.320 -0.001 0.000 0.251 401 K C -1.089 175.523 176.600 0.019 0.000 0.936 401 K CA -0.583 55.713 56.287 0.015 0.000 0.791 401 K CB 2.035 34.541 32.500 0.011 0.000 1.213 401 K HN 0.422 nan 8.250 nan 0.000 0.428 402 V N 2.130 122.073 119.914 0.048 0.000 2.740 402 V HA 0.367 4.486 4.120 -0.001 0.000 0.303 402 V C 0.297 176.448 176.094 0.094 0.000 1.054 402 V CA 0.166 62.489 62.300 0.039 0.000 1.106 402 V CB 0.850 32.699 31.823 0.044 0.000 0.957 402 V HN 0.966 nan 8.190 nan 0.000 0.486 403 A N 3.086 125.928 122.820 0.037 0.000 2.552 403 A HA 0.669 4.988 4.320 -0.001 0.000 0.288 403 A C -0.163 177.410 177.584 -0.019 0.000 1.193 403 A CA -0.172 51.905 52.037 0.067 0.000 0.713 403 A CB 1.116 20.127 19.000 0.017 0.000 1.305 403 A HN 0.992 nan 8.150 nan 0.000 0.424 404 D N -0.916 119.511 120.400 0.045 0.000 3.845 404 D HA -0.173 4.467 4.640 -0.001 0.000 0.227 404 D C -1.374 174.806 176.300 -0.201 0.000 1.092 404 D CA 0.639 54.632 54.000 -0.013 0.000 1.148 404 D CB -0.569 40.217 40.800 -0.023 0.000 0.803 404 D HN 0.391 nan 8.370 nan 0.000 0.395 405 F N 2.660 122.422 119.950 -0.314 0.000 2.640 405 F HA 0.386 4.912 4.527 -0.001 0.000 0.354 405 F C 1.930 177.516 175.800 -0.357 0.000 1.213 405 F CA 0.613 58.286 58.000 -0.546 0.000 1.314 405 F CB 0.441 39.187 39.000 -0.425 0.000 1.679 405 F HN 0.571 nan 8.300 nan 0.000 0.622 406 G N -0.275 108.391 108.800 -0.223 0.000 2.168 406 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.263 406 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.263 406 G C 0.674 175.525 174.900 -0.081 0.000 0.977 406 G CA 0.140 45.180 45.100 -0.100 0.000 0.659 406 G HN 0.782 nan 8.290 nan 0.000 0.533 426 I N 0.340 120.997 120.570 0.144 0.000 3.226 426 I HA 0.044 4.214 4.170 -0.001 0.000 0.277 426 I C 1.956 178.143 176.117 0.118 0.000 1.243 426 I CA 1.120 62.481 61.300 0.101 0.000 1.459 426 I CB -0.528 37.465 38.000 -0.010 0.000 1.093 426 I HN 0.198 nan 8.210 nan 0.000 0.453 427 K N -0.314 120.166 120.400 0.135 0.000 2.209 427 K HA -0.149 4.170 4.320 -0.001 0.000 0.204 427 K C 1.764 178.376 176.600 0.019 0.000 1.048 427 K CA 1.651 57.920 56.287 -0.030 0.000 0.940 427 K CB -0.132 32.226 32.500 -0.236 0.000 0.729 427 K HN 0.848 nan 8.250 nan 0.000 0.451 428 W N 1.303 122.714 121.300 0.184 0.000 3.290 428 W HA 0.076 4.735 4.660 -0.002 0.000 0.287 428 W C -0.040 176.637 176.519 0.263 0.000 1.288 428 W CA 0.160 57.648 57.345 0.238 0.000 1.725 428 W CB 0.208 29.771 29.460 0.172 0.000 1.103 428 W HN -0.150 nan 8.180 nan 0.000 0.670 429 T N 1.193 115.925 114.554 0.298 0.000 2.795 429 T HA 0.497 4.846 4.350 -0.001 0.000 0.282 429 T C 0.317 174.821 174.700 -0.328 0.000 0.980 429 T CA -0.430 61.724 62.100 0.090 0.000 1.012 429 T CB 2.026 70.937 68.868 0.071 0.000 0.936 429 T HN -0.037 nan 8.240 nan 0.000 0.457 430 A N 5.372 127.855 122.820 -0.562 0.000 2.540 430 A HA 0.329 4.649 4.320 -0.001 0.000 0.239 430 A C -1.100 175.980 177.584 -0.841 0.000 1.061 430 A CA -1.024 50.290 52.037 -1.204 0.000 0.758 430 A CB -0.163 18.479 19.000 -0.598 0.000 0.991 430 A HN 0.523 nan 8.150 nan 0.000 0.502 431 P HA -0.266 nan 4.420 nan 0.000 0.215 431 P C 1.454 178.501 177.300 -0.421 0.000 1.163 431 P CA 1.890 64.657 63.100 -0.555 0.000 0.894 431 P CB 0.039 31.464 31.700 -0.459 0.000 0.791 432 E N -0.032 119.971 120.200 -0.328 0.000 2.204 432 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 432 E C 1.796 178.243 176.600 -0.254 0.000 0.990 432 E CA 1.721 58.038 56.400 -0.139 0.000 0.821 432 E CB -1.003 28.669 29.700 -0.046 0.000 0.750 432 E HN 0.179 nan 8.360 nan 0.000 0.477 433 A N 1.934 124.480 122.820 -0.457 0.000 1.855 433 A HA 0.236 4.555 4.320 -0.001 0.000 0.213 433 A C 2.542 179.763 177.584 -0.605 0.000 1.195 433 A CA 1.725 53.285 52.037 -0.795 0.000 0.610 433 A CB -0.744 17.582 19.000 -1.123 0.000 0.837 433 A HN 0.385 nan 8.150 nan 0.000 0.444 434 A N -0.575 121.988 122.820 -0.430 0.000 1.972 434 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 434 A C 2.109 179.518 177.584 -0.291 0.000 1.169 434 A CA 1.561 53.435 52.037 -0.271 0.000 0.635 434 A CB -0.445 18.411 19.000 -0.240 0.000 0.810 434 A HN 0.461 nan 8.150 nan 0.000 0.446 435 L N -3.338 117.616 121.223 -0.447 0.000 2.357 435 L HA 0.071 4.410 4.340 -0.001 0.000 0.211 435 L C 1.362 177.813 176.870 -0.698 0.000 1.075 435 L CA 0.703 55.138 54.840 -0.675 0.000 0.830 435 L CB 0.112 41.535 42.059 -1.059 0.000 0.996 435 L HN 0.482 nan 8.230 nan 0.000 0.467 436 Y N -1.191 119.030 120.300 -0.132 0.000 2.563 436 Y HA 0.387 4.936 4.550 -0.001 0.000 0.250 436 Y C 1.572 177.427 175.900 -0.075 0.000 1.126 436 Y CA -0.163 57.883 58.100 -0.091 0.000 1.231 436 Y CB 0.389 38.794 38.460 -0.090 0.000 1.288 436 Y HN 0.103 nan 8.280 nan 0.000 0.537 437 G N 1.256 110.043 108.800 -0.022 0.000 2.168 437 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.263 437 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.263 437 G C 0.535 175.461 174.900 0.043 0.000 0.977 437 G CA -0.072 45.064 45.100 0.060 0.000 0.659 437 G HN 0.351 nan 8.290 nan 0.000 0.533 438 R N 0.085 120.543 120.500 -0.070 0.000 3.641 438 R HA 0.283 4.623 4.340 -0.001 0.000 0.189 438 R C -0.350 175.882 176.300 -0.113 0.000 1.706 438 R CA -0.050 56.032 56.100 -0.029 0.000 1.311 438 R CB -0.466 29.825 30.300 -0.013 0.000 1.330 438 R HN 0.285 nan 8.270 nan 0.000 0.727 439 F N 1.059 121.040 119.950 0.051 0.000 2.445 439 F HA 0.102 4.628 4.527 -0.002 0.000 0.359 439 F C 1.438 177.282 175.800 0.074 0.000 1.101 439 F CA 0.231 58.271 58.000 0.066 0.000 1.177 439 F CB 1.093 40.136 39.000 0.072 0.000 1.110 439 F HN 0.285 nan 8.300 nan 0.000 0.522 440 T N 0.120 114.818 114.554 0.241 0.000 2.778 440 T HA 0.324 4.674 4.350 -0.001 0.000 0.293 440 T C 0.635 175.471 174.700 0.227 0.000 1.144 440 T CA -0.720 61.497 62.100 0.195 0.000 1.010 440 T CB 0.918 69.859 68.868 0.122 0.000 1.325 440 T HN 0.326 nan 8.240 nan 0.000 0.515 441 I N 1.138 121.832 120.570 0.206 0.000 2.315 441 I HA -0.098 4.071 4.170 -0.001 0.000 0.251 441 I C 2.073 178.325 176.117 0.225 0.000 1.125 441 I CA 1.640 63.098 61.300 0.262 0.000 1.392 441 I CB -0.416 37.723 38.000 0.231 0.000 1.065 441 I HN 0.544 nan 8.210 nan 0.000 0.424 442 K N 0.267 120.752 120.400 0.141 0.000 2.148 442 K HA -0.042 4.277 4.320 -0.001 0.000 0.204 442 K C 2.249 178.952 176.600 0.172 0.000 1.050 442 K CA 1.533 57.882 56.287 0.103 0.000 0.942 442 K CB -0.844 31.698 32.500 0.070 0.000 0.724 442 K HN 0.554 nan 8.250 nan 0.000 0.446 443 S N 1.111 116.925 115.700 0.189 0.000 2.414 443 S HA -0.077 4.392 4.470 -0.001 0.000 0.227 443 S C 1.422 176.229 174.600 0.345 0.000 1.022 443 S CA 0.763 59.093 58.200 0.216 0.000 0.958 443 S CB -0.138 63.113 63.200 0.085 0.000 0.797 443 S HN 0.138 nan 8.310 nan 0.000 0.493 444 D N 2.091 122.713 120.400 0.370 0.000 2.104 444 D HA -0.059 4.580 4.640 -0.001 0.000 0.194 444 D C 2.138 178.756 176.300 0.530 0.000 0.994 444 D CA 1.006 55.288 54.000 0.470 0.000 0.830 444 D CB -0.689 40.427 40.800 0.528 0.000 0.959 444 D HN 0.283 nan 8.370 nan 0.000 0.452 445 V N 1.097 121.169 119.914 0.263 0.000 2.324 445 V HA -0.237 3.882 4.120 -0.001 0.000 0.250 445 V C 2.195 178.441 176.094 0.253 0.000 1.060 445 V CA 1.483 63.760 62.300 -0.038 0.000 1.042 445 V CB -0.500 31.122 31.823 -0.335 0.000 0.650 445 V HN 0.389 nan 8.190 nan 0.000 0.450 446 W N 1.093 122.503 121.300 0.184 0.000 2.317 446 W HA -0.237 4.421 4.660 -0.002 0.000 0.318 446 W C 2.596 179.354 176.519 0.399 0.000 1.227 446 W CA 2.365 59.898 57.345 0.313 0.000 1.269 446 W CB -0.629 28.982 29.460 0.252 0.000 1.155 446 W HN 0.346 nan 8.180 nan 0.000 0.484 447 S N 0.551 116.656 115.700 0.676 0.000 2.382 447 S HA -0.223 4.246 4.470 -0.001 0.000 0.228 447 S C 1.562 176.445 174.600 0.472 0.000 1.027 447 S CA 1.501 60.053 58.200 0.587 0.000 0.991 447 S CB -1.082 62.403 63.200 0.475 0.000 0.823 447 S HN 0.300 nan 8.310 nan 0.000 0.469 448 F N 2.707 122.848 119.950 0.319 0.000 2.065 448 F HA -0.129 4.397 4.527 -0.000 0.000 0.298 448 F C 2.373 178.259 175.800 0.143 0.000 1.112 448 F CA 1.447 59.596 58.000 0.249 0.000 1.212 448 F CB -1.095 38.106 39.000 0.337 0.000 0.975 448 F HN 0.235 nan 8.300 nan 0.000 0.476 449 G N 1.061 109.944 108.800 0.138 0.000 2.505 449 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.220 449 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.220 449 G C 1.675 176.654 174.900 0.132 0.000 1.145 449 G CA 1.315 46.320 45.100 -0.159 0.000 0.761 449 G HN 0.412 nan 8.290 nan 0.000 0.571 450 I N 0.404 121.205 120.570 0.385 0.000 2.252 450 I HA -0.062 4.107 4.170 -0.001 0.000 0.245 450 I C 2.630 178.853 176.117 0.177 0.000 1.102 450 I CA 0.685 62.148 61.300 0.273 0.000 1.385 450 I CB -1.084 37.020 38.000 0.174 0.000 1.064 450 I HN 0.164 nan 8.210 nan 0.000 0.414 451 L N 1.291 122.619 121.223 0.175 0.000 2.081 451 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 451 L C 2.357 179.163 176.870 -0.105 0.000 1.080 451 L CA 1.710 56.587 54.840 0.062 0.000 0.754 451 L CB -0.851 41.181 42.059 -0.045 0.000 0.893 451 L HN 0.124 nan 8.230 nan 0.000 0.433 452 L N -0.767 120.299 121.223 -0.262 0.000 2.079 452 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 452 L C 2.508 179.329 176.870 -0.082 0.000 1.081 452 L CA 1.908 56.606 54.840 -0.236 0.000 0.752 452 L CB -1.015 40.861 42.059 -0.306 0.000 0.896 452 L HN 0.558 nan 8.230 nan 0.000 0.433 453 T N -3.800 110.752 114.554 -0.004 0.000 2.857 453 T HA -0.135 4.215 4.350 -0.001 0.000 0.266 453 T C 1.559 176.270 174.700 0.018 0.000 1.048 453 T CA 0.936 63.048 62.100 0.020 0.000 1.139 453 T CB -0.258 68.630 68.868 0.033 0.000 0.874 453 T HN 0.386 nan 8.240 nan 0.000 0.455 454 E N 1.387 121.619 120.200 0.053 0.000 2.058 454 E HA -0.053 4.297 4.350 -0.001 0.000 0.194 454 E C 2.243 178.871 176.600 0.046 0.000 0.997 454 E CA 1.238 57.689 56.400 0.086 0.000 0.801 454 E CB -0.462 29.343 29.700 0.176 0.000 0.746 454 E HN 0.462 nan 8.360 nan 0.000 0.450 455 L N 0.796 122.028 121.223 0.016 0.000 2.046 455 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 455 L C 2.758 179.632 176.870 0.007 0.000 1.077 455 L CA 1.627 56.472 54.840 0.008 0.000 0.747 455 L CB -0.612 41.435 42.059 -0.020 0.000 0.896 455 L HN 0.298 nan 8.230 nan 0.000 0.432 456 T N -5.507 109.045 114.554 -0.004 0.000 3.129 456 T HA -0.019 4.330 4.350 -0.001 0.000 0.251 456 T C 1.340 176.045 174.700 0.008 0.000 1.117 456 T CA 0.753 62.855 62.100 0.003 0.000 1.034 456 T CB -0.288 68.578 68.868 -0.003 0.000 0.968 456 T HN 0.392 nan 8.240 nan 0.000 0.526 457 T N -1.075 113.484 114.554 0.008 0.000 3.085 457 T HA 0.290 4.639 4.350 -0.001 0.000 0.264 457 T C 0.362 175.065 174.700 0.006 0.000 1.019 457 T CA -0.639 61.464 62.100 0.005 0.000 0.910 457 T CB -0.149 68.720 68.868 0.002 0.000 1.059 457 T HN 0.186 nan 8.240 nan 0.000 0.542 458 K N 1.046 121.451 120.400 0.008 0.000 3.071 458 K HA -0.181 4.138 4.320 -0.001 0.000 0.265 458 K C 1.108 177.717 176.600 0.014 0.000 1.060 458 K CA 0.818 57.106 56.287 0.001 0.000 0.767 458 K CB -2.486 30.001 32.500 -0.023 0.000 1.241 458 K HN 1.223 nan 8.250 nan 0.000 0.486 459 G N -0.553 108.271 108.800 0.040 0.000 2.179 459 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.220 459 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.220 459 G C 0.086 175.035 174.900 0.082 0.000 0.990 459 G CA 0.011 45.151 45.100 0.067 0.000 0.646 459 G HN 0.226 nan 8.290 nan 0.000 0.517 460 R N 0.145 120.679 120.500 0.057 0.000 2.811 460 R HA 0.349 4.689 4.340 -0.001 0.000 0.265 460 R C 0.859 177.207 176.300 0.080 0.000 1.026 460 R CA -0.210 55.921 56.100 0.052 0.000 1.142 460 R CB 0.135 30.446 30.300 0.019 0.000 1.027 460 R HN 0.228 nan 8.270 nan 0.000 0.465 461 V N 5.133 125.092 119.914 0.075 0.000 2.614 461 V HA 0.106 4.225 4.120 -0.001 0.000 0.291 461 V C -1.501 174.559 176.094 -0.057 0.000 1.049 461 V CA -1.201 61.143 62.300 0.074 0.000 1.038 461 V CB 0.844 32.724 31.823 0.096 0.000 0.980 461 V HN 0.676 nan 8.190 nan 0.000 0.481 462 P HA 0.077 nan 4.420 nan 0.000 0.271 462 P C -0.600 176.601 177.300 -0.164 0.000 1.244 462 P CA -0.174 62.727 63.100 -0.332 0.000 0.793 462 P CB 0.034 31.386 31.700 -0.579 0.000 0.984 463 Y N -3.193 117.018 120.300 -0.148 0.000 2.981 463 Y HA -0.172 4.377 4.550 -0.002 0.000 0.204 463 Y C -1.577 174.281 175.900 -0.068 0.000 1.265 463 Y CA -0.456 57.595 58.100 -0.082 0.000 0.941 463 Y CB -2.775 35.625 38.460 -0.100 0.000 1.254 463 Y HN 0.355 nan 8.280 nan 0.000 0.469 464 P HA 0.114 nan 4.420 nan 0.000 0.258 464 P C 1.197 178.512 177.300 0.025 0.000 1.172 464 P CA 2.051 65.162 63.100 0.020 0.000 0.762 464 P CB 0.637 32.340 31.700 0.004 0.000 0.764 465 G N 2.486 111.296 108.800 0.016 0.000 2.234 465 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.235 465 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.235 465 G C 0.062 174.954 174.900 -0.012 0.000 0.997 465 G CA -0.231 44.870 45.100 0.001 0.000 0.623 465 G HN 0.486 nan 8.290 nan 0.000 0.514 466 M N 2.195 121.790 119.600 -0.008 0.000 2.157 466 M HA 0.555 5.035 4.480 -0.001 0.000 0.354 466 M C 1.025 177.296 176.300 -0.050 0.000 1.170 466 M CA -0.812 54.459 55.300 -0.048 0.000 1.060 466 M CB 1.863 34.412 32.600 -0.084 0.000 1.615 466 M HN 0.382 nan 8.290 nan 0.000 0.460 467 V N 0.886 120.766 119.914 -0.056 0.000 3.185 467 V HA 0.160 4.279 4.120 -0.001 0.000 0.305 467 V C 1.060 177.104 176.094 -0.083 0.000 1.090 467 V CA -0.508 61.762 62.300 -0.050 0.000 1.107 467 V CB 0.253 32.051 31.823 -0.040 0.000 1.061 467 V HN 0.853 nan 8.190 nan 0.000 0.480 468 N N 2.058 120.718 118.700 -0.067 0.000 2.060 468 N HA -0.223 4.516 4.740 -0.001 0.000 0.195 468 N C 2.056 177.494 175.510 -0.120 0.000 1.028 468 N CA 2.581 55.577 53.050 -0.090 0.000 0.861 468 N CB -0.797 37.663 38.487 -0.046 0.000 1.029 468 N HN 0.883 nan 8.380 nan 0.000 0.428 469 R N 0.824 121.267 120.500 -0.095 0.000 2.081 469 R HA -0.040 4.299 4.340 -0.001 0.000 0.235 469 R C 2.321 178.546 176.300 -0.126 0.000 1.131 469 R CA 2.156 58.196 56.100 -0.101 0.000 0.960 469 R CB -1.917 28.338 30.300 -0.074 0.000 0.856 469 R HN 0.617 nan 8.270 nan 0.000 0.436 470 E N 0.310 120.431 120.200 -0.132 0.000 2.106 470 E HA -0.007 4.343 4.350 -0.001 0.000 0.192 470 E C 2.346 178.812 176.600 -0.224 0.000 0.984 470 E CA 1.302 57.607 56.400 -0.157 0.000 0.806 470 E CB -0.814 28.799 29.700 -0.144 0.000 0.750 470 E HN 0.438 nan 8.360 nan 0.000 0.458 471 V N 0.308 120.054 119.914 -0.280 0.000 2.261 471 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 471 V C 2.589 178.484 176.094 -0.331 0.000 1.047 471 V CA 1.763 63.794 62.300 -0.447 0.000 1.015 471 V CB -0.521 30.921 31.823 -0.634 0.000 0.642 471 V HN 0.542 nan 8.190 nan 0.000 0.446 472 L N 0.674 121.748 121.223 -0.249 0.000 1.956 472 L HA -0.241 4.099 4.340 -0.001 0.000 0.216 472 L C 2.183 178.960 176.870 -0.155 0.000 1.073 472 L CA 2.422 57.144 54.840 -0.197 0.000 0.762 472 L CB -1.015 40.944 42.059 -0.166 0.000 0.889 472 L HN 0.344 nan 8.230 nan 0.000 0.433 473 D N -1.015 119.305 120.400 -0.135 0.000 2.116 473 D HA -0.208 4.431 4.640 -0.001 0.000 0.193 473 D C 2.237 178.487 176.300 -0.084 0.000 0.998 473 D CA 1.275 55.215 54.000 -0.100 0.000 0.836 473 D CB -0.255 40.489 40.800 -0.093 0.000 0.951 473 D HN 0.422 nan 8.370 nan 0.000 0.449 474 Q N 0.180 119.909 119.800 -0.118 0.000 2.079 474 Q HA -0.053 4.287 4.340 -0.001 0.000 0.200 474 Q C 2.520 178.547 176.000 0.045 0.000 0.974 474 Q CA 0.497 56.248 55.803 -0.087 0.000 0.840 474 Q CB -0.432 28.152 28.738 -0.256 0.000 0.898 474 Q HN 0.246 nan 8.270 nan 0.000 0.430 475 V N 1.807 121.727 119.914 0.009 0.000 2.407 475 V HA -0.208 3.911 4.120 -0.001 0.000 0.248 475 V C 2.238 178.371 176.094 0.066 0.000 1.055 475 V CA 1.564 63.917 62.300 0.087 0.000 1.049 475 V CB -0.448 31.401 31.823 0.043 0.000 0.662 475 V HN 0.297 nan 8.190 nan 0.000 0.455 476 E N 0.750 120.948 120.200 -0.003 0.000 2.118 476 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 476 E C 2.408 179.026 176.600 0.029 0.000 0.992 476 E CA 1.840 58.239 56.400 -0.002 0.000 0.804 476 E CB -0.328 29.350 29.700 -0.037 0.000 0.741 476 E HN 0.675 nan 8.360 nan 0.000 0.458 477 R N 0.571 121.092 120.500 0.036 0.000 2.323 477 R HA 0.148 4.487 4.340 -0.001 0.000 0.198 477 R C 1.706 178.056 176.300 0.083 0.000 0.988 477 R CA 1.225 57.354 56.100 0.048 0.000 1.041 477 R CB -0.914 29.406 30.300 0.034 0.000 0.926 477 R HN 0.360 nan 8.270 nan 0.000 0.476 478 G N -1.925 106.939 108.800 0.108 0.000 2.176 478 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.232 478 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.232 478 G C 0.127 175.112 174.900 0.142 0.000 0.986 478 G CA 0.131 45.302 45.100 0.118 0.000 0.643 478 G HN 0.864 nan 8.290 nan 0.000 0.522 479 Y N 2.492 122.820 120.300 0.047 0.000 2.497 479 Y HA 0.565 5.115 4.550 -0.001 0.000 0.334 479 Y C 0.646 176.588 175.900 0.069 0.000 1.199 479 Y CA 0.043 58.175 58.100 0.053 0.000 1.425 479 Y CB 0.503 38.984 38.460 0.036 0.000 1.291 479 Y HN 0.220 nan 8.280 nan 0.000 0.562 480 R N 5.748 125.821 120.500 -0.712 0.000 2.771 480 R HA 0.325 4.665 4.340 -0.001 0.000 0.274 480 R C -0.963 174.864 176.300 -0.789 0.000 0.987 480 R CA -1.188 54.593 56.100 -0.531 0.000 0.908 480 R CB 1.752 31.966 30.300 -0.142 0.000 1.213 480 R HN 0.857 nan 8.270 nan 0.000 0.468 481 M N 4.092 123.356 119.600 -0.561 0.000 2.260 481 M HA 0.082 4.561 4.480 -0.001 0.000 0.348 481 M C -1.630 174.657 176.300 -0.023 0.000 1.342 481 M CA -0.723 54.385 55.300 -0.319 0.000 1.040 481 M CB 0.175 32.546 32.600 -0.382 0.000 1.810 481 M HN 0.148 nan 8.290 nan 0.000 0.453 482 P HA -0.011 nan 4.420 nan 0.000 0.273 482 P C -0.578 176.536 177.300 -0.309 0.000 1.250 482 P CA -0.532 62.474 63.100 -0.157 0.000 0.793 482 P CB 0.436 32.071 31.700 -0.108 0.000 1.011 483 C N 3.073 121.960 119.300 -0.689 0.000 2.663 483 C HA 0.183 4.643 4.460 -0.001 0.000 0.398 483 C C -1.823 173.036 174.990 -0.218 0.000 1.356 483 C CA -1.184 57.453 59.018 -0.636 0.000 1.629 483 C CB -1.801 25.587 27.740 -0.586 0.000 2.402 483 C HN 0.403 nan 8.230 nan 0.000 0.598 484 P HA 0.201 nan 4.420 nan 0.000 0.268 484 P C -2.527 174.752 177.300 -0.035 0.000 1.208 484 P CA -0.776 62.295 63.100 -0.048 0.000 0.777 484 P CB -0.266 31.425 31.700 -0.014 0.000 0.875 485 P HA -0.006 nan 4.420 nan 0.000 0.265 485 P C 0.223 177.529 177.300 0.010 0.000 1.193 485 P CA 0.514 63.608 63.100 -0.011 0.000 0.765 485 P CB 0.084 31.779 31.700 -0.009 0.000 0.823 486 E N -1.855 118.356 120.200 0.019 0.000 4.005 486 E HA -0.269 4.080 4.350 -0.001 0.000 0.349 486 E C 0.159 176.806 176.600 0.078 0.000 0.635 486 E CA 0.643 57.071 56.400 0.047 0.000 1.238 486 E CB -1.651 28.079 29.700 0.051 0.000 1.698 486 E HN 0.566 nan 8.360 nan 0.000 0.418 487 C N 2.399 121.733 119.300 0.058 0.000 2.629 487 C HA 0.297 4.756 4.460 -0.001 0.000 0.410 487 C C -1.857 173.190 174.990 0.094 0.000 1.339 487 C CA -1.419 57.645 59.018 0.076 0.000 1.810 487 C CB -0.285 27.481 27.740 0.043 0.000 2.549 487 C HN 0.046 nan 8.230 nan 0.000 0.589 488 P HA 0.228 nan 4.420 nan 0.000 0.267 488 P C 0.737 178.122 177.300 0.142 0.000 1.200 488 P CA 0.798 63.992 63.100 0.157 0.000 0.772 488 P CB 0.450 32.291 31.700 0.235 0.000 0.855 489 E N 1.198 121.468 120.200 0.117 0.000 2.153 489 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 489 E C 1.879 178.566 176.600 0.145 0.000 0.988 489 E CA 1.976 58.450 56.400 0.122 0.000 0.811 489 E CB -1.441 28.310 29.700 0.085 0.000 0.746 489 E HN 0.595 nan 8.360 nan 0.000 0.466 490 S N -0.036 115.760 115.700 0.161 0.000 2.402 490 S HA -0.045 4.425 4.470 -0.001 0.000 0.229 490 S C 2.071 176.843 174.600 0.287 0.000 1.021 490 S CA 1.282 59.611 58.200 0.214 0.000 0.974 490 S CB -0.211 63.124 63.200 0.224 0.000 0.800 490 S HN 0.363 nan 8.310 nan 0.000 0.484 491 L N 1.682 123.068 121.223 0.272 0.000 2.131 491 L HA 0.081 4.421 4.340 -0.001 0.000 0.206 491 L C 2.479 179.360 176.870 0.017 0.000 1.087 491 L CA 1.731 56.657 54.840 0.143 0.000 0.767 491 L CB -0.991 41.079 42.059 0.018 0.000 0.917 491 L HN 0.520 nan 8.230 nan 0.000 0.441 492 H N -1.431 117.612 119.070 -0.045 0.000 2.491 492 H HA -0.151 4.405 4.556 -0.001 0.000 0.290 492 H C 1.437 176.662 175.328 -0.172 0.000 1.050 492 H CA 1.485 57.463 56.048 -0.117 0.000 1.309 492 H CB 0.371 30.098 29.762 -0.057 0.000 1.392 492 H HN 0.472 nan 8.280 nan 0.000 0.554 493 D N 0.117 120.411 120.400 -0.177 0.000 2.183 493 D HA -0.119 4.520 4.640 -0.001 0.000 0.203 493 D C 2.365 178.455 176.300 -0.351 0.000 0.969 493 D CA 0.326 54.176 54.000 -0.249 0.000 0.842 493 D CB -0.060 40.688 40.800 -0.087 0.000 0.957 493 D HN 0.295 nan 8.370 nan 0.000 0.484 494 L N -0.004 121.027 121.223 -0.320 0.000 2.046 494 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 494 L C 2.255 178.795 176.870 -0.550 0.000 1.077 494 L CA 1.423 56.013 54.840 -0.418 0.000 0.747 494 L CB -0.354 41.490 42.059 -0.359 0.000 0.896 494 L HN 0.136 nan 8.230 nan 0.000 0.432 495 M N -2.036 117.150 119.600 -0.689 0.000 2.080 495 M HA -0.312 4.168 4.480 -0.001 0.000 0.260 495 M C 2.399 177.738 176.300 -1.602 0.000 1.068 495 M CA 1.973 56.518 55.300 -1.258 0.000 1.109 495 M CB -0.850 30.986 32.600 -1.272 0.000 1.342 495 M HN 0.367 nan 8.290 nan 0.000 0.405 496 C N 0.091 118.767 119.300 -1.040 0.000 2.425 496 C HA -0.136 4.324 4.460 -0.001 0.000 0.277 496 C C 2.688 177.413 174.990 -0.441 0.000 1.280 496 C CA 0.806 59.451 59.018 -0.621 0.000 1.744 496 C CB -1.089 26.380 27.740 -0.452 0.000 1.989 496 C HN 0.564 nan 8.230 nan 0.000 0.491 497 Q N -0.685 118.843 119.800 -0.454 0.000 2.084 497 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 497 Q C 2.275 178.062 176.000 -0.355 0.000 0.978 497 Q CA 1.761 57.353 55.803 -0.352 0.000 0.844 497 Q CB -0.272 28.245 28.738 -0.367 0.000 0.898 497 Q HN 0.699 nan 8.270 nan 0.000 0.426 498 C N -0.531 118.459 119.300 -0.516 0.000 2.419 498 C HA -0.112 4.347 4.460 -0.001 0.000 0.283 498 C C 1.054 175.831 174.990 -0.356 0.000 1.373 498 C CA 0.105 58.854 59.018 -0.448 0.000 1.781 498 C CB -0.818 26.600 27.740 -0.537 0.000 1.886 498 C HN 0.610 nan 8.230 nan 0.000 0.520 499 W N 1.323 122.324 121.300 -0.498 0.000 3.015 499 W HA 0.326 4.985 4.660 -0.001 0.000 0.429 499 W C 0.581 176.961 176.519 -0.230 0.000 0.976 499 W CA -1.049 55.788 57.345 -0.847 0.000 2.086 499 W CB -0.986 27.832 29.460 -1.069 0.000 1.125 499 W HN 0.311 nan 8.180 nan 0.000 0.721 500 R N 0.908 121.474 120.500 0.110 0.000 2.623 500 R HA 0.162 4.501 4.340 -0.001 0.000 0.271 500 R C 1.714 178.192 176.300 0.298 0.000 1.043 500 R CA 0.743 56.932 56.100 0.148 0.000 1.083 500 R CB 0.474 30.798 30.300 0.040 0.000 0.974 500 R HN 0.074 nan 8.270 nan 0.000 0.436 501 K N 2.517 123.053 120.400 0.227 0.000 2.009 501 K HA -0.143 4.177 4.320 -0.001 0.000 0.210 501 K C 0.369 177.046 176.600 0.129 0.000 1.049 501 K CA 1.865 58.266 56.287 0.189 0.000 0.929 501 K CB -0.680 31.891 32.500 0.120 0.000 0.714 501 K HN 0.676 nan 8.250 nan 0.000 0.440 502 D N 0.559 121.011 120.400 0.086 0.000 2.346 502 D HA 0.178 4.817 4.640 -0.001 0.000 0.260 502 D C -1.722 174.616 176.300 0.062 0.000 1.252 502 D CA -1.865 52.166 54.000 0.053 0.000 0.895 502 D CB 1.533 42.347 40.800 0.024 0.000 1.097 502 D HN 0.158 nan 8.370 nan 0.000 0.489 503 P HA -0.162 nan 4.420 nan 0.000 0.219 503 P C 1.213 178.530 177.300 0.028 0.000 1.146 503 P CA 1.211 64.350 63.100 0.066 0.000 0.808 503 P CB 0.211 31.940 31.700 0.048 0.000 0.779 504 E N 0.396 120.603 120.200 0.011 0.000 2.274 504 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 504 E C 1.745 178.327 176.600 -0.031 0.000 0.996 504 E CA 0.940 57.334 56.400 -0.010 0.000 0.840 504 E CB -1.041 28.653 29.700 -0.009 0.000 0.772 504 E HN 0.305 nan 8.360 nan 0.000 0.491 505 E N -0.306 119.876 120.200 -0.029 0.000 2.479 505 E HA 0.109 4.458 4.350 -0.001 0.000 0.193 505 E C 0.311 176.855 176.600 -0.094 0.000 1.049 505 E CA -0.075 56.291 56.400 -0.058 0.000 0.870 505 E CB 0.253 29.929 29.700 -0.040 0.000 0.944 505 E HN 0.455 nan 8.360 nan 0.000 0.492 506 R N 1.962 122.416 120.500 -0.077 0.000 2.539 506 R HA 0.187 4.526 4.340 -0.001 0.000 0.275 506 R C -2.138 174.043 176.300 -0.197 0.000 1.077 506 R CA -1.532 54.494 56.100 -0.123 0.000 1.097 506 R CB -0.032 30.235 30.300 -0.054 0.000 1.018 506 R HN -0.063 nan 8.270 nan 0.000 0.483 507 P HA -0.022 nan 4.420 nan 0.000 0.272 507 P C -0.222 176.911 177.300 -0.278 0.000 1.223 507 P CA -0.266 62.640 63.100 -0.323 0.000 0.784 507 P CB 0.495 31.950 31.700 -0.408 0.000 0.923 508 T N -1.381 113.063 114.554 -0.183 0.000 2.813 508 T HA 0.149 4.498 4.350 -0.001 0.000 0.297 508 T C 0.955 175.546 174.700 -0.182 0.000 1.036 508 T CA -0.040 61.972 62.100 -0.147 0.000 1.044 508 T CB -0.137 68.729 68.868 -0.004 0.000 0.993 508 T HN 0.126 nan 8.240 nan 0.000 0.535 509 F N -0.135 119.790 119.950 -0.043 0.000 2.367 509 F HA 0.140 4.666 4.527 -0.002 0.000 0.298 509 F C 2.591 178.357 175.800 -0.057 0.000 1.094 509 F CA 0.879 58.808 58.000 -0.118 0.000 1.409 509 F CB -0.495 38.419 39.000 -0.144 0.000 1.064 509 F HN 0.827 nan 8.300 nan 0.000 0.528 510 E N -0.206 120.097 120.200 0.171 0.000 2.058 510 E HA -0.323 4.027 4.350 -0.001 0.000 0.194 510 E C 2.207 178.871 176.600 0.107 0.000 0.997 510 E CA 1.639 58.112 56.400 0.122 0.000 0.801 510 E CB -0.449 29.317 29.700 0.110 0.000 0.746 510 E HN 0.503 nan 8.360 nan 0.000 0.450 511 Y N 1.001 121.301 120.300 -0.000 0.000 2.181 511 Y HA -0.192 4.357 4.550 -0.001 0.000 0.288 511 Y C 1.980 177.889 175.900 0.016 0.000 1.146 511 Y CA 1.705 59.801 58.100 -0.006 0.000 1.164 511 Y CB -0.245 38.178 38.460 -0.062 0.000 0.982 511 Y HN 0.036 nan 8.280 nan 0.000 0.515 512 L N 0.154 121.438 121.223 0.101 0.000 2.046 512 L HA -0.251 4.088 4.340 -0.001 0.000 0.208 512 L C 2.751 179.656 176.870 0.058 0.000 1.077 512 L CA 1.864 56.727 54.840 0.039 0.000 0.747 512 L CB -0.745 41.231 42.059 -0.138 0.000 0.896 512 L HN 0.311 nan 8.230 nan 0.000 0.432 513 Q N 0.053 119.878 119.800 0.041 0.000 2.002 513 Q HA -0.276 4.063 4.340 -0.001 0.000 0.204 513 Q C 2.327 178.353 176.000 0.044 0.000 0.988 513 Q CA 2.104 57.941 55.803 0.057 0.000 0.843 513 Q CB -0.164 28.611 28.738 0.062 0.000 0.908 513 Q HN 0.520 nan 8.270 nan 0.000 0.420 514 A N 0.349 123.170 122.820 0.000 0.000 1.908 514 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 514 A C 1.888 179.446 177.584 -0.044 0.000 1.181 514 A CA 1.601 53.619 52.037 -0.032 0.000 0.627 514 A CB -1.095 17.864 19.000 -0.068 0.000 0.818 514 A HN 0.649 nan 8.150 nan 0.000 0.445 515 F N 0.394 120.178 119.950 -0.277 0.000 2.134 515 F HA -0.105 4.421 4.527 -0.002 0.000 0.299 515 F C 1.847 177.614 175.800 -0.055 0.000 1.097 515 F CA 1.773 59.626 58.000 -0.246 0.000 1.264 515 F CB -0.214 38.539 39.000 -0.413 0.000 1.001 515 F HN 0.138 nan 8.300 nan 0.000 0.479 516 L N 0.121 121.404 121.223 0.100 0.000 2.056 516 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 516 L C 2.380 179.245 176.870 -0.008 0.000 1.078 516 L CA 1.521 56.369 54.840 0.014 0.000 0.749 516 L CB -0.792 41.346 42.059 0.130 0.000 0.901 516 L HN 0.133 nan 8.230 nan 0.000 0.433 517 E N 0.036 120.248 120.200 0.020 0.000 2.118 517 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 517 E C 1.161 177.774 176.600 0.021 0.000 0.992 517 E CA 1.330 57.752 56.400 0.036 0.000 0.804 517 E CB 0.041 29.761 29.700 0.033 0.000 0.741 517 E HN 0.418 nan 8.360 nan 0.000 0.458 518 D N -0.987 119.383 120.400 -0.050 0.000 2.339 518 D HA -0.047 4.592 4.640 -0.001 0.000 0.217 518 D C 1.052 177.258 176.300 -0.157 0.000 1.050 518 D CA 0.063 54.014 54.000 -0.082 0.000 0.856 518 D CB -0.038 40.699 40.800 -0.104 0.000 0.922 518 D HN 0.184 nan 8.370 nan 0.000 0.518 519 Y N 0.445 120.513 120.300 -0.387 0.000 2.114 519 Y HA -0.264 4.285 4.550 -0.001 0.000 0.282 519 Y C 1.312 176.842 175.900 -0.617 0.000 1.165 519 Y CA 1.641 59.332 58.100 -0.683 0.000 1.148 519 Y CB -0.339 37.604 38.460 -0.862 0.000 0.972 519 Y HN -0.089 nan 8.280 nan 0.000 0.504 520 F N -1.260 118.623 119.950 -0.111 0.000 2.811 520 F HA 0.013 4.539 4.527 -0.002 0.000 0.301 520 F C 1.898 177.623 175.800 -0.126 0.000 1.151 520 F CA 1.046 58.960 58.000 -0.142 0.000 1.412 520 F CB -0.215 38.755 39.000 -0.050 0.000 1.113 520 F HN -0.056 nan 8.300 nan 0.000 0.579 521 T N -2.463 112.071 114.554 -0.034 0.000 3.026 521 T HA 0.004 4.353 4.350 -0.001 0.000 0.245 521 T C 1.831 176.470 174.700 -0.100 0.000 1.004 521 T CA 0.859 62.937 62.100 -0.036 0.000 1.069 521 T CB 0.119 68.984 68.868 -0.006 0.000 1.005 521 T HN 0.066 nan 8.240 nan 0.000 0.472 522 S N 0.796 116.392 115.700 -0.173 0.000 2.502 522 S HA 0.116 4.585 4.470 -0.001 0.000 0.215 522 S C 1.721 176.180 174.600 -0.235 0.000 1.009 522 S CA 0.108 58.208 58.200 -0.167 0.000 0.908 522 S CB 0.201 63.322 63.200 -0.132 0.000 0.801 522 S HN 0.376 nan 8.310 nan 0.000 0.505 523 T N 1.072 115.370 114.554 -0.426 0.000 3.114 523 T HA 0.197 4.546 4.350 -0.001 0.000 0.240 523 T C 0.312 174.701 174.700 -0.519 0.000 0.983 523 T CA 0.281 62.075 62.100 -0.510 0.000 1.151 523 T CB 0.170 68.541 68.868 -0.828 0.000 0.974 523 T HN 0.046 nan 8.240 nan 0.000 0.442 524 E N 1.833 121.611 120.200 -0.702 0.000 3.659 524 E HA 0.221 4.570 4.350 -0.001 0.000 0.217 524 E C -2.011 174.526 176.600 -0.105 0.000 1.141 524 E CA -1.789 54.377 56.400 -0.390 0.000 1.340 524 E CB 1.007 30.428 29.700 -0.466 0.000 1.295 524 E HN 0.337 nan 8.360 nan 0.000 0.434 525 P HA -0.102 nan 4.420 nan 0.000 0.226 525 P C 0.523 177.869 177.300 0.076 0.000 1.153 525 P CA 0.914 64.024 63.100 0.018 0.000 0.777 525 P CB 0.552 32.242 31.700 -0.016 0.000 0.794 526 Q N -1.071 118.770 119.800 0.069 0.000 2.189 526 Q HA 0.086 4.425 4.340 -0.001 0.000 0.221 526 Q C 0.205 176.264 176.000 0.098 0.000 0.848 526 Q CA -0.873 54.969 55.803 0.066 0.000 1.007 526 Q CB -0.704 28.049 28.738 0.025 0.000 1.116 526 Q HN 0.379 nan 8.270 nan 0.000 0.481 527 Y N 2.482 122.827 120.300 0.075 0.000 2.811 527 Y HA -0.051 4.498 4.550 -0.002 0.000 0.334 527 Y C -0.225 175.732 175.900 0.094 0.000 1.247 527 Y CA 0.694 58.872 58.100 0.129 0.000 1.526 527 Y CB 0.542 39.187 38.460 0.308 0.000 1.284 527 Y HN -0.028 nan 8.280 nan 0.000 0.586 528 Q N 7.718 127.010 119.800 -0.847 0.000 2.323 528 Q HA 0.356 4.695 4.340 -0.001 0.000 0.271 528 Q C -2.577 172.813 176.000 -1.016 0.000 1.048 528 Q CA -2.248 53.070 55.803 -0.809 0.000 0.792 528 Q CB 1.842 30.388 28.738 -0.319 0.000 1.280 528 Q HN 0.579 nan 8.270 nan 0.000 0.441 529 P HA 0.129 nan 4.420 nan 0.000 0.267 529 P C -0.198 177.028 177.300 -0.125 0.000 1.200 529 P CA 0.210 63.175 63.100 -0.225 0.000 0.772 529 P CB 0.793 32.465 31.700 -0.046 0.000 0.855 530 G N 0.196 108.984 108.800 -0.020 0.000 3.175 530 G HA2 0.498 4.457 3.960 -0.001 0.000 0.255 530 G HA3 0.498 4.457 3.960 -0.001 0.000 0.255 530 G C 0.973 175.877 174.900 0.005 0.000 1.352 530 G CA 0.101 45.194 45.100 -0.011 0.000 1.037 530 G HN 0.366 nan 8.290 nan 0.000 0.556 531 E N -0.527 119.673 120.200 -0.000 0.000 2.153 531 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 531 E C 1.716 178.312 176.600 -0.008 0.000 0.988 531 E CA 1.993 58.388 56.400 -0.008 0.000 0.811 531 E CB -0.302 29.390 29.700 -0.013 0.000 0.746 531 E HN 0.402 nan 8.360 nan 0.000 0.466 532 N N -2.098 116.607 118.700 0.008 0.000 2.266 532 N HA 0.283 5.022 4.740 -0.001 0.000 0.217 532 N C 0.117 175.651 175.510 0.041 0.000 1.211 532 N CA 0.084 53.138 53.050 0.006 0.000 0.881 532 N CB 1.114 39.599 38.487 -0.003 0.000 1.153 532 N HN 0.351 nan 8.380 nan 0.000 0.489 533 L N 0.000 121.271 121.223 0.081 0.000 2.949 533 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 533 L CA 0.000 54.930 54.840 0.150 0.000 0.813 533 L CB 0.000 42.148 42.059 0.148 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502