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 3f6x_1_B DATA FIRST_RESID 255 DATA SEQUENCE LAKDAWEIPR ESLRLEVKLG QGCXGEVWMG TWNGTTRVAI KTLKPGTMSP DATA SEQUENCE EAFLQEAQVM KKLRHEKLVQ LYAVVSEEPI YIVTEYMSKG SLLDFLKGEM DATA SEQUENCE GKYLRLPQLV DMAAQIASGM AYVERMNYVH RDLRAANILV GENLVCKVAD DATA SEQUENCE FGLARLIXXX XXXXXXXXKF PIKWTAPEAA LYGRFTIKSD VWSFGILLTE DATA SEQUENCE LTTKGRVPYP GMVNREVLDQ VERGYRMPCP PECPESLHDL MCQCWRKDPE DATA SEQUENCE ERPTFEYLQA FLEDYFTSTE PQYQPGENL 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 255 L HA 0.000 nan 4.340 nan 0.000 0.249 255 L C 0.000 176.889 176.870 0.032 0.000 1.165 255 L CA 0.000 54.858 54.840 0.030 0.000 0.813 255 L CB 0.000 42.074 42.059 0.024 0.000 0.961 256 A N 0.248 123.091 122.820 0.038 0.000 2.340 256 A HA 0.840 5.160 4.320 -0.001 0.000 0.331 256 A C 0.184 177.799 177.584 0.051 0.000 1.140 256 A CA -0.004 52.057 52.037 0.040 0.000 0.801 256 A CB 1.114 20.138 19.000 0.040 0.000 1.234 256 A HN 0.308 nan 8.150 nan 0.000 0.469 257 K N 2.247 122.675 120.400 0.047 0.000 2.281 257 K HA 0.543 4.863 4.320 -0.001 0.000 0.272 257 K C -0.766 175.868 176.600 0.057 0.000 1.048 257 K CA -0.636 55.685 56.287 0.056 0.000 0.898 257 K CB 0.189 32.717 32.500 0.046 0.000 1.128 257 K HN 0.803 nan 8.250 nan 0.000 0.460 258 D N 1.092 121.542 120.400 0.083 0.000 2.387 258 D HA 0.401 5.041 4.640 -0.001 0.000 0.255 258 D C 1.370 177.694 176.300 0.041 0.000 1.081 258 D CA 0.113 54.156 54.000 0.072 0.000 0.994 258 D CB 1.797 42.684 40.800 0.145 0.000 1.127 258 D HN 0.503 nan 8.370 nan 0.000 0.513 259 A N 0.106 122.881 122.820 -0.075 0.000 2.125 259 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 259 A C 1.729 179.240 177.584 -0.121 0.000 1.156 259 A CA 0.869 52.815 52.037 -0.153 0.000 0.671 259 A CB -0.701 18.119 19.000 -0.300 0.000 0.794 259 A HN 0.668 nan 8.150 nan 0.000 0.459 260 W N -0.115 121.215 121.300 0.049 0.000 2.518 260 W HA 0.122 4.782 4.660 -0.001 0.000 0.273 260 W C 1.043 177.587 176.519 0.042 0.000 1.247 260 W CA 0.208 57.580 57.345 0.045 0.000 1.288 260 W CB 0.109 29.583 29.460 0.023 0.000 1.107 260 W HN 0.247 nan 8.180 nan 0.000 0.586 261 E N 1.843 122.197 120.200 0.257 0.000 2.442 261 E HA 0.148 4.497 4.350 -0.001 0.000 0.262 261 E C -0.197 176.498 176.600 0.158 0.000 1.004 261 E CA 0.340 56.843 56.400 0.172 0.000 0.928 261 E CB 0.134 29.910 29.700 0.127 0.000 0.937 261 E HN 0.245 nan 8.360 nan 0.000 0.446 262 I N 0.222 120.874 120.570 0.137 0.000 3.074 262 I HA 0.647 4.817 4.170 -0.001 0.000 0.310 262 I C -2.449 173.732 176.117 0.107 0.000 1.153 262 I CA -2.710 58.687 61.300 0.161 0.000 0.993 262 I CB 2.384 40.532 38.000 0.248 0.000 1.237 262 I HN 0.337 nan 8.210 nan 0.000 0.443 263 P HA 0.288 nan 4.420 nan 0.000 0.276 263 P C -0.201 177.113 177.300 0.024 0.000 1.230 263 P CA -0.258 62.877 63.100 0.057 0.000 0.776 263 P CB 1.378 33.110 31.700 0.054 0.000 0.888 264 R N 1.824 122.310 120.500 -0.023 0.000 2.159 264 R HA -0.135 4.204 4.340 -0.001 0.000 0.237 264 R C 1.814 178.058 176.300 -0.094 0.000 1.131 264 R CA 1.374 57.415 56.100 -0.099 0.000 0.982 264 R CB -0.076 30.166 30.300 -0.096 0.000 0.868 264 R HN 0.616 nan 8.270 nan 0.000 0.453 265 E N 0.511 120.688 120.200 -0.040 0.000 2.481 265 E HA -0.056 4.294 4.350 -0.001 0.000 0.195 265 E C 1.002 177.600 176.600 -0.004 0.000 1.047 265 E CA 0.944 57.325 56.400 -0.032 0.000 0.867 265 E CB 0.157 29.845 29.700 -0.021 0.000 0.858 265 E HN 0.240 nan 8.360 nan 0.000 0.513 266 S N 0.280 116.002 115.700 0.037 0.000 2.593 266 S HA 0.196 4.666 4.470 -0.001 0.000 0.217 266 S C 0.794 175.498 174.600 0.174 0.000 0.966 266 S CA -0.380 57.883 58.200 0.106 0.000 0.914 266 S CB -0.288 63.020 63.200 0.180 0.000 0.776 266 S HN 0.139 nan 8.310 nan 0.000 0.523 267 L N 1.719 122.976 121.223 0.057 0.000 2.341 267 L HA 0.594 4.934 4.340 -0.001 0.000 0.278 267 L C 0.016 176.855 176.870 -0.051 0.000 1.005 267 L CA -0.628 54.221 54.840 0.015 0.000 0.818 267 L CB 1.825 43.810 42.059 -0.122 0.000 1.259 267 L HN 0.032 nan 8.230 nan 0.000 0.418 268 R N 4.191 124.684 120.500 -0.013 0.000 2.483 268 R HA 0.507 4.847 4.340 -0.001 0.000 0.303 268 R C -1.223 175.059 176.300 -0.029 0.000 0.987 268 R CA -0.761 55.315 56.100 -0.039 0.000 0.881 268 R CB 2.040 32.336 30.300 -0.006 0.000 1.177 268 R HN 0.533 nan 8.270 nan 0.000 0.451 269 L N 3.718 124.870 121.223 -0.119 0.000 2.315 269 L HA 0.186 4.526 4.340 -0.001 0.000 0.283 269 L C 1.086 177.997 176.870 0.068 0.000 1.089 269 L CA 0.202 54.972 54.840 -0.116 0.000 0.833 269 L CB 0.956 42.583 42.059 -0.720 0.000 1.170 269 L HN 0.666 nan 8.230 nan 0.000 0.442 270 E N 2.229 122.603 120.200 0.290 0.000 2.152 270 E HA 0.118 4.467 4.350 -0.001 0.000 0.195 270 E C -0.407 176.446 176.600 0.422 0.000 0.934 270 E CA 0.401 56.971 56.400 0.284 0.000 0.869 270 E CB 0.765 30.549 29.700 0.139 0.000 0.842 270 E HN 0.361 nan 8.360 nan 0.000 0.472 271 V N 2.149 122.289 119.914 0.376 0.000 2.531 271 V HA 0.201 4.321 4.120 -0.001 0.000 0.301 271 V C -0.532 175.361 176.094 -0.336 0.000 1.034 271 V CA -1.116 61.222 62.300 0.063 0.000 0.865 271 V CB 1.670 33.503 31.823 0.017 0.000 0.995 271 V HN 0.024 nan 8.190 nan 0.000 0.424 272 K N 4.075 123.887 120.400 -0.979 0.000 2.363 272 K HA 0.312 4.632 4.320 -0.001 0.000 0.289 272 K C 0.375 176.624 176.600 -0.584 0.000 1.063 272 K CA 0.354 55.803 56.287 -1.397 0.000 0.967 272 K CB 0.121 31.907 32.500 -1.191 0.000 0.987 272 K HN 0.655 nan 8.250 nan 0.000 0.473 273 L N 2.114 123.089 121.223 -0.412 0.000 2.145 273 L HA 0.275 4.615 4.340 -0.001 0.000 0.201 273 L C 1.250 178.038 176.870 -0.137 0.000 1.075 273 L CA 0.710 55.453 54.840 -0.162 0.000 0.773 273 L CB -0.052 41.992 42.059 -0.025 0.000 0.936 273 L HN 0.824 nan 8.230 nan 0.000 0.451 274 G N -1.963 106.749 108.800 -0.146 0.000 2.649 274 G HA2 0.489 4.449 3.960 -0.001 0.000 0.290 274 G HA3 0.489 4.449 3.960 -0.001 0.000 0.290 274 G C -1.635 173.221 174.900 -0.073 0.000 1.426 274 G CA -0.435 44.611 45.100 -0.091 0.000 0.794 274 G HN -0.241 nan 8.290 nan 0.000 0.483 275 Q N -1.331 118.442 119.800 -0.046 0.000 2.852 275 Q HA 0.869 5.208 4.340 -0.001 0.000 0.262 275 Q C 0.352 176.345 176.000 -0.012 0.000 1.051 275 Q CA 0.142 55.930 55.803 -0.026 0.000 0.894 275 Q CB 1.779 30.500 28.738 -0.029 0.000 1.381 275 Q HN 1.626 nan 8.270 nan 0.000 0.501 276 G N -1.640 107.153 108.800 -0.011 0.000 2.332 276 G HA2 0.330 4.290 3.960 -0.001 0.000 0.265 276 G HA3 0.330 4.290 3.960 -0.001 0.000 0.265 276 G C -1.174 173.716 174.900 -0.015 0.000 1.329 276 G CA -0.346 44.747 45.100 -0.011 0.000 0.949 276 G HN 0.957 nan 8.290 nan 0.000 0.476 280 E N -1.111 119.122 120.200 0.054 0.000 2.355 280 E HA 0.722 5.072 4.350 -0.001 0.000 0.261 280 E C -1.500 175.217 176.600 0.195 0.000 0.943 280 E CA -0.990 55.480 56.400 0.117 0.000 0.806 280 E CB 2.771 32.579 29.700 0.179 0.000 1.286 280 E HN 0.353 nan 8.360 nan 0.000 0.424 281 V N 1.055 121.051 119.914 0.138 0.000 2.483 281 V HA 0.345 4.464 4.120 -0.001 0.000 0.297 281 V C -1.304 174.873 176.094 0.139 0.000 1.027 281 V CA -0.664 61.741 62.300 0.175 0.000 0.855 281 V CB 0.599 32.473 31.823 0.086 0.000 0.995 281 V HN 0.638 nan 8.190 nan 0.000 0.424 282 W N 4.312 125.659 121.300 0.079 0.000 2.804 282 W HA 0.857 5.516 4.660 -0.001 0.000 0.352 282 W C -0.068 176.503 176.519 0.088 0.000 1.153 282 W CA -0.903 56.489 57.345 0.079 0.000 1.119 282 W CB 1.808 31.316 29.460 0.080 0.000 1.448 282 W HN 0.533 nan 8.180 nan 0.000 0.600 283 M N 1.340 121.137 119.600 0.328 0.000 2.395 283 M HA 0.925 5.405 4.480 -0.001 0.000 0.307 283 M C -0.510 175.860 176.300 0.117 0.000 1.091 283 M CA -0.137 55.241 55.300 0.130 0.000 0.919 283 M CB 2.046 34.634 32.600 -0.020 0.000 1.662 283 M HN 0.477 nan 8.290 nan 0.000 0.440 284 G N 1.148 109.970 108.800 0.037 0.000 2.726 284 G HA2 0.700 4.660 3.960 -0.001 0.000 0.198 284 G HA3 0.700 4.660 3.960 -0.001 0.000 0.198 284 G C -1.541 173.384 174.900 0.043 0.000 1.195 284 G CA -0.535 44.598 45.100 0.056 0.000 0.951 284 G HN 0.816 nan 8.290 nan 0.000 0.532 285 T N -0.291 114.313 114.554 0.084 0.000 2.906 285 T HA 0.530 4.880 4.350 -0.001 0.000 0.295 285 T C -2.045 172.789 174.700 0.222 0.000 1.061 285 T CA -0.176 61.998 62.100 0.123 0.000 1.000 285 T CB 2.474 71.385 68.868 0.071 0.000 1.103 285 T HN 0.572 nan 8.240 nan 0.000 0.486 286 W N 3.187 124.498 121.300 0.018 0.000 2.683 286 W HA 0.478 5.138 4.660 -0.001 0.000 0.329 286 W C -0.199 176.316 176.519 -0.008 0.000 1.037 286 W CA -1.223 56.131 57.345 0.015 0.000 1.232 286 W CB 0.040 29.530 29.460 0.051 0.000 1.390 286 W HN 0.767 nan 8.180 nan 0.000 0.465 287 N N 3.564 122.224 118.700 -0.066 0.000 2.741 287 N HA -0.186 4.554 4.740 -0.001 0.000 0.250 287 N C 1.021 176.456 175.510 -0.126 0.000 1.115 287 N CA 1.945 54.851 53.050 -0.240 0.000 0.724 287 N CB -1.431 36.708 38.487 -0.580 0.000 1.090 287 N HN 1.323 nan 8.380 nan 0.000 0.558 288 G N -1.293 107.489 108.800 -0.031 0.000 2.309 288 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.286 288 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.286 288 G C 0.777 175.658 174.900 -0.033 0.000 1.002 288 G CA 2.218 47.307 45.100 -0.019 0.000 0.786 288 G HN 0.709 nan 8.290 nan 0.000 0.511 289 T N -1.892 112.633 114.554 -0.048 0.000 3.177 289 T HA 0.281 4.631 4.350 -0.001 0.000 0.262 289 T C 1.204 175.895 174.700 -0.015 0.000 0.959 289 T CA 1.758 63.827 62.100 -0.052 0.000 0.996 289 T CB 0.180 68.984 68.868 -0.106 0.000 1.185 289 T HN 1.052 nan 8.240 nan 0.000 0.486 290 T N 1.238 115.797 114.554 0.008 0.000 2.743 290 T HA 0.570 4.920 4.350 -0.001 0.000 0.292 290 T C -0.141 174.669 174.700 0.183 0.000 0.972 290 T CA -0.717 61.440 62.100 0.094 0.000 0.967 290 T CB 1.232 70.161 68.868 0.101 0.000 0.926 290 T HN 0.397 nan 8.240 nan 0.000 0.459 291 R N 2.678 123.264 120.500 0.143 0.000 2.537 291 R HA 0.510 4.850 4.340 -0.001 0.000 0.280 291 R C -0.075 176.347 176.300 0.203 0.000 1.058 291 R CA -0.268 55.891 56.100 0.099 0.000 1.057 291 R CB 0.236 30.540 30.300 0.005 0.000 0.973 291 R HN 0.758 nan 8.270 nan 0.000 0.438 292 V N -0.054 119.951 119.914 0.152 0.000 3.181 292 V HA 0.889 5.008 4.120 -0.001 0.000 0.307 292 V C -1.306 174.894 176.094 0.177 0.000 1.310 292 V CA -0.800 61.648 62.300 0.246 0.000 1.067 292 V CB 1.597 33.606 31.823 0.310 0.000 1.081 292 V HN 0.899 nan 8.190 nan 0.000 0.453 293 A N 1.019 123.963 122.820 0.207 0.000 2.337 293 A HA 0.945 5.265 4.320 -0.001 0.000 0.329 293 A C -0.742 176.929 177.584 0.144 0.000 1.146 293 A CA -0.724 51.446 52.037 0.221 0.000 0.800 293 A CB 0.829 19.953 19.000 0.206 0.000 1.220 293 A HN 0.985 nan 8.150 nan 0.000 0.472 294 I N 2.061 122.748 120.570 0.196 0.000 2.478 294 I HA 0.309 4.479 4.170 -0.001 0.000 0.287 294 I C -0.346 175.914 176.117 0.239 0.000 1.042 294 I CA -0.461 60.958 61.300 0.199 0.000 1.067 294 I CB 2.125 40.260 38.000 0.225 0.000 1.233 294 I HN 0.552 nan 8.210 nan 0.000 0.431 295 K N 4.547 125.061 120.400 0.191 0.000 2.185 295 K HA 0.593 4.913 4.320 -0.001 0.000 0.269 295 K C -0.124 176.625 176.600 0.249 0.000 0.987 295 K CA -0.496 55.926 56.287 0.225 0.000 0.865 295 K CB 2.330 34.937 32.500 0.178 0.000 1.090 295 K HN 0.740 nan 8.250 nan 0.000 0.450 296 T N -0.477 114.163 114.554 0.143 0.000 2.927 296 T HA 0.683 5.033 4.350 -0.001 0.000 0.286 296 T C -0.954 173.499 174.700 -0.411 0.000 1.040 296 T CA -0.968 61.014 62.100 -0.197 0.000 1.010 296 T CB 1.225 69.887 68.868 -0.343 0.000 1.177 296 T HN 0.343 nan 8.240 nan 0.000 0.546 297 L N 0.643 121.440 121.223 -0.710 0.000 2.541 297 L HA 0.489 4.829 4.340 -0.001 0.000 0.266 297 L C -0.811 175.762 176.870 -0.494 0.000 0.966 297 L CA -0.516 53.795 54.840 -0.882 0.000 0.871 297 L CB 1.694 42.683 42.059 -1.783 0.000 1.232 297 L HN 0.723 nan 8.230 nan 0.000 0.408 298 K N 7.307 127.516 120.400 -0.319 0.000 2.315 298 K HA 0.276 4.596 4.320 -0.001 0.000 0.291 298 K C -2.207 174.282 176.600 -0.186 0.000 1.074 298 K CA -1.518 54.648 56.287 -0.202 0.000 0.936 298 K CB 0.274 32.698 32.500 -0.126 0.000 1.049 298 K HN 0.446 nan 8.250 nan 0.000 0.471 299 P HA -0.151 nan 4.420 nan 0.000 0.267 299 P C 0.724 177.973 177.300 -0.086 0.000 1.195 299 P CA 0.822 63.849 63.100 -0.122 0.000 0.773 299 P CB 0.705 32.352 31.700 -0.088 0.000 0.837 300 G N 1.122 109.881 108.800 -0.069 0.000 2.258 300 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.233 300 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.233 300 G C 0.971 175.840 174.900 -0.051 0.000 1.006 300 G CA 0.691 45.761 45.100 -0.050 0.000 0.620 300 G HN 0.739 nan 8.290 nan 0.000 0.511 301 T N -2.181 112.330 114.554 -0.071 0.000 2.925 301 T HA 0.609 4.958 4.350 -0.001 0.000 0.245 301 T C 1.205 175.871 174.700 -0.057 0.000 1.025 301 T CA 1.150 63.211 62.100 -0.066 0.000 1.149 301 T CB 0.217 69.035 68.868 -0.084 0.000 0.866 301 T HN 0.378 nan 8.240 nan 0.000 0.437 302 M N 1.218 120.775 119.600 -0.071 0.000 2.591 302 M HA 0.492 4.972 4.480 -0.001 0.000 0.306 302 M C -0.442 175.844 176.300 -0.023 0.000 1.190 302 M CA -0.843 54.434 55.300 -0.037 0.000 0.889 302 M CB 2.571 35.160 32.600 -0.017 0.000 1.728 302 M HN 0.139 nan 8.290 nan 0.000 0.458 303 S N 2.515 118.219 115.700 0.006 0.000 2.549 303 S HA 0.190 4.660 4.470 -0.001 0.000 0.283 303 S C -1.457 173.173 174.600 0.049 0.000 1.320 303 S CA -1.276 56.934 58.200 0.017 0.000 1.058 303 S CB 0.599 63.811 63.200 0.019 0.000 0.882 303 S HN 0.484 nan 8.310 nan 0.000 0.498 304 P HA -0.162 nan 4.420 nan 0.000 0.215 304 P C 0.895 178.259 177.300 0.106 0.000 1.157 304 P CA 1.431 64.581 63.100 0.083 0.000 0.868 304 P CB 0.032 31.762 31.700 0.050 0.000 0.788 305 E N -0.011 120.226 120.200 0.062 0.000 2.160 305 E HA -0.144 4.206 4.350 -0.001 0.000 0.195 305 E C 2.242 178.868 176.600 0.044 0.000 0.991 305 E CA 1.226 57.653 56.400 0.045 0.000 0.810 305 E CB -0.455 29.262 29.700 0.028 0.000 0.742 305 E HN 0.240 nan 8.360 nan 0.000 0.466 306 A N 1.160 124.016 122.820 0.059 0.000 1.855 306 A HA -0.175 4.145 4.320 -0.001 0.000 0.215 306 A C 1.975 179.610 177.584 0.084 0.000 1.191 306 A CA 1.026 53.096 52.037 0.055 0.000 0.613 306 A CB -0.755 18.276 19.000 0.052 0.000 0.829 306 A HN 0.319 nan 8.150 nan 0.000 0.442 307 F N 1.223 121.152 119.950 -0.035 0.000 2.126 307 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 307 F C 1.330 177.106 175.800 -0.040 0.000 1.096 307 F CA 1.610 59.585 58.000 -0.041 0.000 1.255 307 F CB -0.226 38.746 39.000 -0.048 0.000 0.997 307 F HN 0.208 nan 8.300 nan 0.000 0.479 308 L N -0.965 120.205 121.223 -0.089 0.000 2.783 308 L HA 0.307 4.646 4.340 -0.001 0.000 0.236 308 L C 1.268 178.058 176.870 -0.133 0.000 1.225 308 L CA 0.263 54.985 54.840 -0.196 0.000 1.026 308 L CB -1.115 40.901 42.059 -0.071 0.000 1.314 308 L HN 0.137 nan 8.230 nan 0.000 0.489 309 Q N 0.515 120.249 119.800 -0.110 0.000 2.096 309 Q HA -0.164 4.175 4.340 -0.001 0.000 0.197 309 Q C 1.885 177.831 176.000 -0.090 0.000 0.964 309 Q CA 1.545 57.307 55.803 -0.069 0.000 0.838 309 Q CB 0.119 28.832 28.738 -0.040 0.000 0.906 309 Q HN 0.817 nan 8.270 nan 0.000 0.444 310 E N 0.747 120.871 120.200 -0.127 0.000 2.085 310 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 310 E C 1.886 178.401 176.600 -0.141 0.000 0.994 310 E CA 1.059 57.399 56.400 -0.100 0.000 0.801 310 E CB -0.063 29.559 29.700 -0.129 0.000 0.743 310 E HN 0.315 nan 8.360 nan 0.000 0.453 311 A N 0.954 123.646 122.820 -0.213 0.000 1.908 311 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 311 A C 2.166 179.597 177.584 -0.256 0.000 1.181 311 A CA 1.635 53.514 52.037 -0.262 0.000 0.627 311 A CB -0.534 18.305 19.000 -0.269 0.000 0.818 311 A HN 0.289 nan 8.150 nan 0.000 0.445 312 Q N -0.163 119.537 119.800 -0.167 0.000 2.096 312 Q HA -0.128 4.212 4.340 -0.001 0.000 0.204 312 Q C 2.336 178.267 176.000 -0.115 0.000 0.982 312 Q CA 1.691 57.427 55.803 -0.112 0.000 0.850 312 Q CB -1.156 27.553 28.738 -0.048 0.000 0.901 312 Q HN 0.495 nan 8.270 nan 0.000 0.422 313 V N 1.076 120.917 119.914 -0.122 0.000 2.295 313 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 313 V C 2.305 178.202 176.094 -0.328 0.000 1.049 313 V CA 1.716 63.914 62.300 -0.170 0.000 1.024 313 V CB -0.587 31.146 31.823 -0.150 0.000 0.648 313 V HN 0.352 nan 8.190 nan 0.000 0.447 314 M N -0.661 118.740 119.600 -0.333 0.000 2.539 314 M HA -0.162 4.318 4.480 -0.001 0.000 0.261 314 M C 1.998 178.094 176.300 -0.341 0.000 1.069 314 M CA 1.442 56.520 55.300 -0.370 0.000 1.081 314 M CB -0.431 32.009 32.600 -0.266 0.000 1.412 314 M HN 0.335 nan 8.290 nan 0.000 0.482 315 K N 0.570 120.782 120.400 -0.313 0.000 2.186 315 K HA -0.042 4.278 4.320 -0.001 0.000 0.202 315 K C 1.256 177.876 176.600 0.032 0.000 1.052 315 K CA 0.822 56.993 56.287 -0.194 0.000 0.965 315 K CB 0.093 32.524 32.500 -0.114 0.000 0.746 315 K HN 0.311 nan 8.250 nan 0.000 0.457 316 K N 0.866 121.236 120.400 -0.051 0.000 2.476 316 K HA 0.179 4.498 4.320 -0.001 0.000 0.196 316 K C -0.298 176.246 176.600 -0.093 0.000 1.025 316 K CA 0.205 56.482 56.287 -0.016 0.000 1.138 316 K CB 0.149 32.660 32.500 0.018 0.000 0.860 316 K HN 0.021 nan 8.250 nan 0.000 0.515 317 L N 0.612 121.765 121.223 -0.117 0.000 2.431 317 L HA 0.486 4.826 4.340 -0.001 0.000 0.266 317 L C -0.764 176.126 176.870 0.033 0.000 0.978 317 L CA -0.960 53.857 54.840 -0.038 0.000 0.822 317 L CB 2.235 44.120 42.059 -0.290 0.000 1.310 317 L HN -0.037 nan 8.230 nan 0.000 0.409 318 R N 2.757 123.318 120.500 0.101 0.000 2.605 318 R HA 0.442 4.782 4.340 -0.001 0.000 0.291 318 R C -1.874 174.248 176.300 -0.296 0.000 1.226 318 R CA -0.478 55.599 56.100 -0.037 0.000 0.981 318 R CB 1.014 31.342 30.300 0.047 0.000 1.215 318 R HN 0.754 nan 8.270 nan 0.000 0.428 319 H N 2.782 121.580 119.070 -0.454 0.000 3.046 319 H HA 0.070 4.625 4.556 -0.001 0.000 0.363 319 H C -0.045 175.132 175.328 -0.251 0.000 1.203 319 H CA -0.228 55.480 56.048 -0.565 0.000 1.169 319 H CB 2.071 31.184 29.762 -1.081 0.000 1.851 319 H HN 0.809 nan 8.280 nan 0.000 0.546 320 E N 2.007 121.965 120.200 -0.403 0.000 2.401 320 E HA -0.096 4.254 4.350 -0.001 0.000 0.199 320 E C 0.160 176.782 176.600 0.035 0.000 1.023 320 E CA 0.854 57.166 56.400 -0.147 0.000 0.859 320 E CB 0.260 29.842 29.700 -0.196 0.000 0.780 320 E HN 0.169 nan 8.360 nan 0.000 0.523 321 K N 0.401 120.962 120.400 0.269 0.000 2.440 321 K HA 0.263 4.583 4.320 -0.001 0.000 0.206 321 K C -0.701 175.968 176.600 0.115 0.000 1.025 321 K CA -0.247 56.145 56.287 0.176 0.000 1.135 321 K CB 0.663 33.273 32.500 0.184 0.000 0.856 321 K HN 0.093 nan 8.250 nan 0.000 0.502 322 L N 0.614 121.909 121.223 0.120 0.000 2.385 322 L HA 0.295 4.635 4.340 -0.001 0.000 0.273 322 L C -0.397 176.532 176.870 0.098 0.000 0.990 322 L CA -0.846 54.085 54.840 0.152 0.000 0.821 322 L CB 2.080 44.242 42.059 0.172 0.000 1.279 322 L HN -0.238 nan 8.230 nan 0.000 0.412 323 V N 3.162 123.129 119.914 0.089 0.000 2.509 323 V HA 0.016 4.136 4.120 -0.001 0.000 0.297 323 V C 0.421 176.513 176.094 -0.004 0.000 1.014 323 V CA -0.129 62.173 62.300 0.004 0.000 1.127 323 V CB 0.606 32.403 31.823 -0.042 0.000 0.925 323 V HN 0.777 nan 8.190 nan 0.000 0.480 324 Q N 3.973 123.724 119.800 -0.081 0.000 2.314 324 Q HA 0.380 4.719 4.340 -0.001 0.000 0.258 324 Q C -0.723 175.128 176.000 -0.249 0.000 0.954 324 Q CA -0.293 55.450 55.803 -0.100 0.000 0.890 324 Q CB 1.323 30.064 28.738 0.005 0.000 1.210 324 Q HN 0.668 nan 8.270 nan 0.000 0.410 325 L N 5.020 126.134 121.223 -0.181 0.000 2.331 325 L HA 0.188 4.527 4.340 -0.001 0.000 0.278 325 L C -0.640 176.212 176.870 -0.030 0.000 1.106 325 L CA 0.459 55.141 54.840 -0.263 0.000 0.824 325 L CB 0.349 42.133 42.059 -0.458 0.000 1.142 325 L HN 0.757 nan 8.230 nan 0.000 0.443 326 Y N 4.065 124.291 120.300 -0.123 0.000 2.351 326 Y HA 0.631 5.181 4.550 -0.001 0.000 0.291 326 Y C 0.971 176.829 175.900 -0.069 0.000 1.153 326 Y CA 0.112 58.170 58.100 -0.069 0.000 1.193 326 Y CB -0.451 37.833 38.460 -0.293 0.000 1.187 326 Y HN 0.701 nan 8.280 nan 0.000 0.524 327 A N -0.871 121.887 122.820 -0.103 0.000 2.583 327 A HA 0.769 5.089 4.320 -0.001 0.000 0.289 327 A C -1.779 175.772 177.584 -0.056 0.000 1.151 327 A CA -0.507 51.505 52.037 -0.041 0.000 0.695 327 A CB 1.373 20.165 19.000 -0.347 0.000 1.290 327 A HN -0.163 nan 8.150 nan 0.000 0.419 328 V N -0.307 119.634 119.914 0.046 0.000 2.932 328 V HA 0.516 4.635 4.120 -0.001 0.000 0.307 328 V C -1.038 175.108 176.094 0.087 0.000 1.147 328 V CA -0.519 61.804 62.300 0.039 0.000 0.951 328 V CB 1.991 33.828 31.823 0.024 0.000 1.031 328 V HN 0.777 nan 8.190 nan 0.000 0.426 329 V N 3.168 123.151 119.914 0.116 0.000 2.250 329 V HA 0.236 4.356 4.120 -0.001 0.000 0.268 329 V C 0.636 176.824 176.094 0.156 0.000 1.043 329 V CA -0.199 62.188 62.300 0.145 0.000 0.814 329 V CB 1.382 33.327 31.823 0.203 0.000 1.072 329 V HN 1.001 nan 8.190 nan 0.000 0.451 330 S N 2.487 118.257 115.700 0.116 0.000 3.983 330 S HA 0.442 4.912 4.470 -0.001 0.000 0.194 330 S C -0.038 174.617 174.600 0.092 0.000 1.464 330 S CA -0.394 57.867 58.200 0.102 0.000 1.021 330 S CB -0.180 63.069 63.200 0.082 0.000 1.424 330 S HN 0.634 nan 8.310 nan 0.000 0.473 331 E N 1.557 121.819 120.200 0.102 0.000 2.428 331 E HA 0.129 4.479 4.350 -0.001 0.000 0.307 331 E C -1.252 175.395 176.600 0.079 0.000 0.902 331 E CA -0.255 56.192 56.400 0.078 0.000 0.799 331 E CB 1.341 31.083 29.700 0.071 0.000 1.351 331 E HN 0.527 nan 8.360 nan 0.000 0.392 332 E N 3.381 123.610 120.200 0.047 0.000 2.820 332 E HA -0.019 4.331 4.350 -0.001 0.000 0.251 332 E C -1.979 174.645 176.600 0.040 0.000 0.944 332 E CA -0.121 56.290 56.400 0.019 0.000 0.955 332 E CB -0.067 29.629 29.700 -0.006 0.000 0.904 332 E HN 0.109 nan 8.360 nan 0.000 0.513 333 P HA 0.101 nan 4.420 nan 0.000 0.281 333 P C -0.369 176.963 177.300 0.054 0.000 1.286 333 P CA -0.040 63.062 63.100 0.003 0.000 0.772 333 P CB 0.526 32.242 31.700 0.027 0.000 0.862 334 I N 4.068 124.613 120.570 -0.042 0.000 2.696 334 I HA 0.132 4.302 4.170 -0.001 0.000 0.284 334 I C 0.070 176.163 176.117 -0.040 0.000 1.129 334 I CA -0.012 61.337 61.300 0.081 0.000 1.410 334 I CB 0.137 38.234 38.000 0.161 0.000 1.399 334 I HN 0.338 nan 8.210 nan 0.000 0.579 335 Y N 4.869 125.247 120.300 0.130 0.000 2.470 335 Y HA 0.560 5.110 4.550 -0.001 0.000 0.341 335 Y C -0.338 175.599 175.900 0.062 0.000 1.021 335 Y CA -0.635 57.531 58.100 0.109 0.000 1.025 335 Y CB 1.805 40.281 38.460 0.026 0.000 1.266 335 Y HN 0.251 nan 8.280 nan 0.000 0.448 336 I N 3.796 124.470 120.570 0.174 0.000 2.418 336 I HA 0.494 4.663 4.170 -0.001 0.000 0.287 336 I C -1.086 175.028 176.117 -0.005 0.000 1.008 336 I CA -1.028 60.274 61.300 0.003 0.000 1.104 336 I CB 1.599 39.519 38.000 -0.134 0.000 1.264 336 I HN 0.223 nan 8.210 nan 0.000 0.438 337 V N 5.030 124.893 119.914 -0.084 0.000 2.435 337 V HA 0.622 4.741 4.120 -0.001 0.000 0.290 337 V C 0.294 176.282 176.094 -0.177 0.000 1.030 337 V CA -0.288 61.941 62.300 -0.119 0.000 0.881 337 V CB 1.716 33.383 31.823 -0.261 0.000 0.983 337 V HN 0.924 nan 8.190 nan 0.000 0.445 338 T N 0.578 115.011 114.554 -0.202 0.000 2.804 338 T HA 0.602 4.952 4.350 -0.001 0.000 0.290 338 T C -0.419 173.901 174.700 -0.634 0.000 1.099 338 T CA -0.854 60.984 62.100 -0.437 0.000 1.011 338 T CB 1.867 70.577 68.868 -0.262 0.000 1.291 338 T HN 0.806 nan 8.240 nan 0.000 0.523 339 E N 0.188 119.874 120.200 -0.856 0.000 2.390 339 E HA 0.226 4.576 4.350 -0.001 0.000 0.261 339 E C -1.311 175.257 176.600 -0.054 0.000 1.076 339 E CA -0.832 55.271 56.400 -0.494 0.000 0.905 339 E CB 0.414 29.935 29.700 -0.298 0.000 0.984 339 E HN 0.622 nan 8.360 nan 0.000 0.427 340 Y N 2.881 123.178 120.300 -0.005 0.000 2.320 340 Y HA 0.268 4.818 4.550 -0.000 0.000 0.334 340 Y C -0.735 175.171 175.900 0.011 0.000 1.055 340 Y CA -1.118 56.994 58.100 0.020 0.000 1.143 340 Y CB 1.179 39.686 38.460 0.077 0.000 1.193 340 Y HN 0.459 nan 8.280 nan 0.000 0.477 341 M N 5.978 125.201 119.600 -0.628 0.000 2.036 341 M HA 0.156 4.635 4.480 -0.001 0.000 0.337 341 M C 1.029 176.833 176.300 -0.826 0.000 1.012 341 M CA -0.343 54.644 55.300 -0.523 0.000 0.962 341 M CB 0.865 33.281 32.600 -0.307 0.000 1.423 341 M HN 0.836 nan 8.290 nan 0.000 0.405 342 S N 1.792 117.092 115.700 -0.666 0.000 2.465 342 S HA -0.084 4.386 4.470 -0.001 0.000 0.241 342 S C 1.117 175.618 174.600 -0.164 0.000 1.000 342 S CA 0.933 58.896 58.200 -0.396 0.000 0.964 342 S CB 0.016 63.202 63.200 -0.024 0.000 0.763 342 S HN 0.543 nan 8.310 nan 0.000 0.512 343 K N 1.122 121.419 120.400 -0.173 0.000 2.358 343 K HA 0.373 4.693 4.320 -0.001 0.000 0.197 343 K C 1.335 177.925 176.600 -0.017 0.000 1.025 343 K CA 0.557 56.816 56.287 -0.046 0.000 1.104 343 K CB -0.055 32.376 32.500 -0.116 0.000 0.855 343 K HN 0.533 nan 8.250 nan 0.000 0.531 344 G N 1.637 110.375 108.800 -0.102 0.000 2.681 344 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.220 344 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.220 344 G C -0.237 174.630 174.900 -0.056 0.000 1.353 344 G CA -0.204 44.862 45.100 -0.056 0.000 0.872 344 G HN 0.308 nan 8.290 nan 0.000 0.557 345 S N -0.610 115.077 115.700 -0.022 0.000 2.568 345 S HA 0.342 4.812 4.470 -0.001 0.000 0.282 345 S C 1.600 176.216 174.600 0.026 0.000 1.338 345 S CA 0.445 58.632 58.200 -0.021 0.000 1.045 345 S CB 1.447 64.638 63.200 -0.016 0.000 0.873 345 S HN 1.996 nan 8.310 nan 0.000 0.516 346 L N 2.747 123.972 121.223 0.003 0.000 2.042 346 L HA -0.009 4.331 4.340 -0.001 0.000 0.210 346 L C 2.131 179.082 176.870 0.135 0.000 1.076 346 L CA 1.740 56.615 54.840 0.058 0.000 0.749 346 L CB -1.306 40.764 42.059 0.017 0.000 0.893 346 L HN 0.863 nan 8.230 nan 0.000 0.432 347 L N -0.228 121.044 121.223 0.081 0.000 2.013 347 L HA -0.248 4.091 4.340 -0.001 0.000 0.212 347 L C 2.076 179.005 176.870 0.097 0.000 1.073 347 L CA 2.131 57.023 54.840 0.087 0.000 0.753 347 L CB -1.076 41.014 42.059 0.052 0.000 0.890 347 L HN 0.362 nan 8.230 nan 0.000 0.432 348 D N -1.331 119.125 120.400 0.093 0.000 2.219 348 D HA -0.200 4.440 4.640 -0.001 0.000 0.205 348 D C 2.008 178.382 176.300 0.122 0.000 0.970 348 D CA 1.140 55.192 54.000 0.087 0.000 0.851 348 D CB -0.167 40.676 40.800 0.071 0.000 0.943 348 D HN 0.400 nan 8.370 nan 0.000 0.488 349 F N 1.257 121.211 119.950 0.008 0.000 2.128 349 F HA -0.030 4.496 4.527 -0.001 0.000 0.295 349 F C 2.173 177.989 175.800 0.027 0.000 1.100 349 F CA 0.858 58.867 58.000 0.015 0.000 1.260 349 F CB -0.204 38.800 39.000 0.007 0.000 1.009 349 F HN -0.159 nan 8.300 nan 0.000 0.476 350 L N 0.483 121.798 121.223 0.153 0.000 2.083 350 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 350 L C 2.223 179.088 176.870 -0.009 0.000 1.083 350 L CA 1.695 56.573 54.840 0.062 0.000 0.752 350 L CB -0.674 41.449 42.059 0.106 0.000 0.899 350 L HN 0.186 nan 8.230 nan 0.000 0.433 351 K N -0.169 120.234 120.400 0.005 0.000 2.379 351 K HA 0.175 4.495 4.320 -0.001 0.000 0.194 351 K C 1.119 177.697 176.600 -0.036 0.000 1.031 351 K CA 0.381 56.663 56.287 -0.009 0.000 1.037 351 K CB -0.039 32.472 32.500 0.018 0.000 0.824 351 K HN 0.148 nan 8.250 nan 0.000 0.516 352 G N 2.630 111.391 108.800 -0.064 0.000 2.588 352 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.278 352 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.278 352 G C 0.572 175.412 174.900 -0.101 0.000 1.307 352 G CA -0.268 44.786 45.100 -0.076 0.000 1.016 352 G HN 0.371 nan 8.290 nan 0.000 0.503 353 E N -1.179 118.980 120.200 -0.068 0.000 2.267 353 E HA -0.184 4.166 4.350 -0.001 0.000 0.197 353 E C 1.969 178.574 176.600 0.009 0.000 0.998 353 E CA 0.822 57.209 56.400 -0.021 0.000 0.830 353 E CB -0.110 29.601 29.700 0.018 0.000 0.751 353 E HN 0.277 nan 8.360 nan 0.000 0.491 354 M N 1.248 120.757 119.600 -0.152 0.000 2.288 354 M HA 0.035 4.515 4.480 -0.001 0.000 0.266 354 M C 2.259 178.485 176.300 -0.123 0.000 1.072 354 M CA 1.386 56.564 55.300 -0.204 0.000 1.132 354 M CB -1.033 31.076 32.600 -0.818 0.000 1.386 354 M HN 0.330 nan 8.290 nan 0.000 0.432 355 G N 1.392 110.069 108.800 -0.205 0.000 2.505 355 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.220 355 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.220 355 G C 1.422 176.263 174.900 -0.098 0.000 1.145 355 G CA 1.494 46.518 45.100 -0.126 0.000 0.761 355 G HN 0.676 nan 8.290 nan 0.000 0.571 356 K N -0.625 119.663 120.400 -0.187 0.000 2.442 356 K HA 0.006 4.325 4.320 -0.001 0.000 0.198 356 K C 1.620 177.969 176.600 -0.420 0.000 1.042 356 K CA 1.003 57.091 56.287 -0.332 0.000 0.958 356 K CB -0.278 31.945 32.500 -0.463 0.000 0.766 356 K HN 0.475 nan 8.250 nan 0.000 0.474 357 Y N 1.384 121.661 120.300 -0.039 0.000 2.509 357 Y HA 0.259 4.809 4.550 -0.001 0.000 0.270 357 Y C 0.731 176.633 175.900 0.004 0.000 1.103 357 Y CA -0.671 57.419 58.100 -0.016 0.000 1.278 357 Y CB 0.254 38.703 38.460 -0.020 0.000 1.087 357 Y HN -0.157 nan 8.280 nan 0.000 0.542 358 L N 2.496 123.800 121.223 0.135 0.000 2.513 358 L HA 0.080 4.420 4.340 -0.001 0.000 0.272 358 L C 0.375 177.296 176.870 0.086 0.000 1.187 358 L CA 0.190 55.097 54.840 0.113 0.000 0.895 358 L CB 0.154 42.277 42.059 0.106 0.000 1.147 358 L HN 0.106 nan 8.230 nan 0.000 0.483 359 R N 1.766 122.321 120.500 0.091 0.000 2.943 359 R HA 0.311 4.650 4.340 -0.001 0.000 0.246 359 R C 0.918 177.270 176.300 0.087 0.000 1.201 359 R CA -0.964 55.194 56.100 0.097 0.000 1.056 359 R CB 0.700 31.069 30.300 0.116 0.000 1.243 359 R HN 0.484 nan 8.270 nan 0.000 0.498 360 L N 1.964 123.253 121.223 0.110 0.000 2.051 360 L HA -0.139 4.201 4.340 -0.001 0.000 0.214 360 L C -0.851 176.080 176.870 0.103 0.000 1.076 360 L CA 2.471 57.367 54.840 0.093 0.000 0.758 360 L CB -1.461 40.656 42.059 0.096 0.000 0.890 360 L HN 0.342 nan 8.230 nan 0.000 0.433 361 P HA -0.180 nan 4.420 nan 0.000 0.215 361 P C 1.388 178.703 177.300 0.025 0.000 1.153 361 P CA 1.411 64.380 63.100 -0.218 0.000 0.853 361 P CB 0.130 31.560 31.700 -0.449 0.000 0.788 362 Q N -1.098 118.722 119.800 0.034 0.000 2.137 362 Q HA 0.005 4.345 4.340 -0.001 0.000 0.198 362 Q C 2.110 178.160 176.000 0.084 0.000 0.960 362 Q CA 1.091 56.934 55.803 0.067 0.000 0.847 362 Q CB -1.000 27.790 28.738 0.086 0.000 0.915 362 Q HN 0.229 nan 8.270 nan 0.000 0.448 363 L N -0.758 120.514 121.223 0.081 0.000 2.141 363 L HA -0.109 4.230 4.340 -0.001 0.000 0.209 363 L C 1.982 178.874 176.870 0.035 0.000 1.094 363 L CA 0.558 55.435 54.840 0.062 0.000 0.763 363 L CB -0.332 41.756 42.059 0.048 0.000 0.908 363 L HN 0.072 nan 8.230 nan 0.000 0.437 364 V N -0.214 119.731 119.914 0.052 0.000 2.591 364 V HA -0.245 3.874 4.120 -0.001 0.000 0.249 364 V C 2.057 178.186 176.094 0.057 0.000 1.053 364 V CA 1.894 64.193 62.300 -0.002 0.000 1.068 364 V CB -0.176 31.619 31.823 -0.047 0.000 0.689 364 V HN 0.464 nan 8.190 nan 0.000 0.462 365 D N -0.229 120.232 120.400 0.102 0.000 2.117 365 D HA -0.179 4.461 4.640 -0.001 0.000 0.198 365 D C 2.181 178.524 176.300 0.072 0.000 0.982 365 D CA 1.389 55.444 54.000 0.092 0.000 0.828 365 D CB -0.073 40.778 40.800 0.085 0.000 0.967 365 D HN 0.357 nan 8.370 nan 0.000 0.464 366 M N 0.030 119.667 119.600 0.061 0.000 2.213 366 M HA -0.056 4.424 4.480 -0.001 0.000 0.263 366 M C 2.306 178.649 176.300 0.073 0.000 1.062 366 M CA 1.328 56.657 55.300 0.049 0.000 1.105 366 M CB -0.142 32.482 32.600 0.040 0.000 1.385 366 M HN 0.111 nan 8.290 nan 0.000 0.417 367 A N 0.504 123.369 122.820 0.076 0.000 1.930 367 A HA 0.027 4.347 4.320 -0.001 0.000 0.217 367 A C 2.407 180.144 177.584 0.256 0.000 1.175 367 A CA 1.706 53.825 52.037 0.137 0.000 0.627 367 A CB -0.818 18.210 19.000 0.046 0.000 0.815 367 A HN 0.471 nan 8.150 nan 0.000 0.443 368 A N -0.493 122.422 122.820 0.159 0.000 1.902 368 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 368 A C 2.116 179.773 177.584 0.121 0.000 1.181 368 A CA 1.636 53.757 52.037 0.139 0.000 0.623 368 A CB -0.566 18.490 19.000 0.092 0.000 0.818 368 A HN 0.654 nan 8.150 nan 0.000 0.443 369 Q N -0.527 119.334 119.800 0.103 0.000 2.084 369 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 369 Q C 2.023 178.072 176.000 0.082 0.000 0.978 369 Q CA 1.573 57.425 55.803 0.082 0.000 0.844 369 Q CB -0.343 28.429 28.738 0.057 0.000 0.898 369 Q HN 0.756 nan 8.270 nan 0.000 0.426 370 I N 0.569 121.213 120.570 0.124 0.000 2.315 370 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 370 I C 2.387 178.547 176.117 0.073 0.000 1.117 370 I CA 0.874 62.256 61.300 0.136 0.000 1.404 370 I CB -0.370 37.791 38.000 0.268 0.000 1.071 370 I HN 0.136 nan 8.210 nan 0.000 0.419 371 A N -0.253 122.630 122.820 0.105 0.000 1.969 371 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 371 A C 2.482 180.027 177.584 -0.065 0.000 1.169 371 A CA 1.980 53.965 52.037 -0.086 0.000 0.635 371 A CB -0.642 18.336 19.000 -0.036 0.000 0.810 371 A HN 0.382 nan 8.150 nan 0.000 0.445 372 S N -0.490 115.208 115.700 -0.003 0.000 2.356 372 S HA -0.033 4.437 4.470 -0.001 0.000 0.223 372 S C 2.052 176.562 174.600 -0.150 0.000 1.032 372 S CA 1.754 59.955 58.200 0.002 0.000 1.005 372 S CB -0.637 62.619 63.200 0.093 0.000 0.867 372 S HN 0.663 nan 8.310 nan 0.000 0.449 373 G N 1.199 109.901 108.800 -0.163 0.000 2.408 373 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.217 373 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.217 373 G C 1.423 176.175 174.900 -0.247 0.000 1.150 373 G CA 0.826 45.768 45.100 -0.264 0.000 0.776 373 G HN 0.425 nan 8.290 nan 0.000 0.542 374 M N 1.073 120.455 119.600 -0.364 0.000 2.319 374 M HA 0.190 4.669 4.480 -0.001 0.000 0.265 374 M C 2.870 178.855 176.300 -0.525 0.000 1.068 374 M CA 0.760 55.652 55.300 -0.680 0.000 1.118 374 M CB -0.915 30.727 32.600 -1.597 0.000 1.395 374 M HN 0.314 nan 8.290 nan 0.000 0.435 375 A N -0.882 121.788 122.820 -0.250 0.000 1.930 375 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 375 A C 2.112 179.684 177.584 -0.019 0.000 1.175 375 A CA 1.146 53.174 52.037 -0.016 0.000 0.627 375 A CB -0.969 18.063 19.000 0.055 0.000 0.815 375 A HN 0.476 nan 8.150 nan 0.000 0.443 376 Y N 0.741 120.902 120.300 -0.231 0.000 2.145 376 Y HA -0.180 4.370 4.550 -0.001 0.000 0.286 376 Y C 2.297 178.125 175.900 -0.119 0.000 1.145 376 Y CA 1.933 59.911 58.100 -0.203 0.000 1.148 376 Y CB -0.520 37.650 38.460 -0.484 0.000 0.981 376 Y HN 0.047 nan 8.280 nan 0.000 0.507 377 V N 0.928 120.736 119.914 -0.178 0.000 2.392 377 V HA -0.328 3.792 4.120 -0.001 0.000 0.249 377 V C 2.391 178.433 176.094 -0.087 0.000 1.059 377 V CA 2.286 64.484 62.300 -0.170 0.000 1.051 377 V CB -0.732 31.062 31.823 -0.048 0.000 0.658 377 V HN 0.527 nan 8.190 nan 0.000 0.455 378 E N 0.970 121.137 120.200 -0.056 0.000 2.031 378 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 378 E C 2.353 178.957 176.600 0.007 0.000 0.994 378 E CA 1.573 57.999 56.400 0.042 0.000 0.800 378 E CB -0.131 29.650 29.700 0.134 0.000 0.752 378 E HN 0.728 nan 8.360 nan 0.000 0.447 379 R N -0.389 120.090 120.500 -0.035 0.000 2.316 379 R HA 0.013 4.352 4.340 -0.001 0.000 0.202 379 R C 1.566 177.818 176.300 -0.080 0.000 1.029 379 R CA 0.625 56.704 56.100 -0.035 0.000 1.018 379 R CB 0.007 30.303 30.300 -0.007 0.000 0.888 379 R HN 0.218 nan 8.270 nan 0.000 0.471 380 M N 0.904 120.419 119.600 -0.142 0.000 2.441 380 M HA 0.113 4.593 4.480 -0.001 0.000 0.244 380 M C -0.200 176.148 176.300 0.081 0.000 1.122 380 M CA 0.243 55.488 55.300 -0.092 0.000 1.041 380 M CB -0.401 32.025 32.600 -0.291 0.000 1.438 380 M HN 0.216 nan 8.290 nan 0.000 0.484 381 N N -0.010 118.711 118.700 0.034 0.000 2.815 381 N HA -0.208 4.532 4.740 -0.001 0.000 0.248 381 N C -1.131 174.333 175.510 -0.077 0.000 1.110 381 N CA 0.633 53.673 53.050 -0.017 0.000 0.699 381 N CB -1.714 36.729 38.487 -0.073 0.000 1.040 381 N HN 0.330 nan 8.380 nan 0.000 0.555 382 Y N -0.786 119.477 120.300 -0.062 0.000 2.602 382 Y HA 0.706 5.255 4.550 -0.001 0.000 0.330 382 Y C 0.807 176.720 175.900 0.022 0.000 1.114 382 Y CA -0.687 57.390 58.100 -0.038 0.000 1.182 382 Y CB 1.472 39.882 38.460 -0.083 0.000 1.305 382 Y HN -0.160 nan 8.280 nan 0.000 0.502 383 V N 0.875 120.925 119.914 0.227 0.000 2.823 383 V HA 0.187 4.306 4.120 -0.001 0.000 0.312 383 V C 0.245 176.490 176.094 0.253 0.000 1.072 383 V CA -0.657 61.773 62.300 0.217 0.000 0.937 383 V CB 1.788 33.714 31.823 0.171 0.000 1.013 383 V HN 0.898 nan 8.190 nan 0.000 0.430 384 H N 3.023 122.211 119.070 0.196 0.000 2.379 384 H HA 0.207 4.763 4.556 -0.000 0.000 0.308 384 H C 1.265 176.696 175.328 0.171 0.000 1.047 384 H CA 1.515 57.681 56.048 0.197 0.000 1.371 384 H CB 0.519 30.376 29.762 0.160 0.000 1.449 384 H HN 0.695 nan 8.280 nan 0.000 0.564 385 R N -0.516 120.221 120.500 0.395 0.000 3.785 385 R HA -0.171 4.169 4.340 -0.001 0.000 0.476 385 R C -0.572 175.989 176.300 0.436 0.000 0.905 385 R CA 1.250 57.545 56.100 0.325 0.000 1.412 385 R CB -1.591 28.705 30.300 -0.007 0.000 2.077 385 R HN 0.352 nan 8.270 nan 0.000 0.504 386 D N 0.198 120.954 120.400 0.593 0.000 3.118 386 D HA 0.152 4.791 4.640 -0.001 0.000 0.352 386 D C -1.136 175.313 176.300 0.248 0.000 1.498 386 D CA -0.384 53.866 54.000 0.417 0.000 0.759 386 D CB 0.397 41.376 40.800 0.299 0.000 1.251 386 D HN 0.044 nan 8.370 nan 0.000 0.504 387 L N 2.494 123.790 121.223 0.122 0.000 2.418 387 L HA 0.471 4.810 4.340 -0.001 0.000 0.274 387 L C -0.027 176.856 176.870 0.022 0.000 1.135 387 L CA 0.696 55.451 54.840 -0.142 0.000 0.870 387 L CB -0.202 41.832 42.059 -0.042 0.000 1.154 387 L HN 0.277 nan 8.230 nan 0.000 0.462 388 R N 3.581 124.028 120.500 -0.087 0.000 2.774 388 R HA 0.561 4.900 4.340 -0.001 0.000 0.279 388 R C 0.048 176.293 176.300 -0.090 0.000 1.022 388 R CA -0.376 55.653 56.100 -0.118 0.000 0.855 388 R CB 0.304 30.165 30.300 -0.732 0.000 1.279 388 R HN 0.357 nan 8.270 nan 0.000 0.485 389 A N 0.813 123.635 122.820 0.004 0.000 1.978 389 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 389 A C 2.119 179.676 177.584 -0.045 0.000 1.170 389 A CA 2.202 54.248 52.037 0.014 0.000 0.636 389 A CB -0.823 18.233 19.000 0.093 0.000 0.810 389 A HN 0.830 nan 8.150 nan 0.000 0.448 390 A N -0.303 122.447 122.820 -0.117 0.000 2.067 390 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 390 A C 1.494 179.010 177.584 -0.112 0.000 1.158 390 A CA 1.424 53.390 52.037 -0.118 0.000 0.661 390 A CB -0.324 18.564 19.000 -0.186 0.000 0.801 390 A HN 0.507 nan 8.150 nan 0.000 0.452 391 N N -0.160 118.464 118.700 -0.127 0.000 2.251 391 N HA 0.201 4.941 4.740 -0.001 0.000 0.217 391 N C -0.621 174.817 175.510 -0.120 0.000 1.124 391 N CA 0.161 53.140 53.050 -0.117 0.000 0.843 391 N CB 0.629 39.057 38.487 -0.099 0.000 1.024 391 N HN 0.249 nan 8.380 nan 0.000 0.501 392 I N 1.345 121.857 120.570 -0.096 0.000 2.441 392 I HA 0.381 4.551 4.170 -0.001 0.000 0.295 392 I C 0.142 176.203 176.117 -0.093 0.000 0.994 392 I CA -0.665 60.582 61.300 -0.087 0.000 1.144 392 I CB 1.806 39.773 38.000 -0.056 0.000 1.314 392 I HN -0.230 nan 8.210 nan 0.000 0.445 393 L N 5.593 126.750 121.223 -0.110 0.000 2.325 393 L HA 0.615 4.954 4.340 -0.001 0.000 0.278 393 L C -0.420 176.347 176.870 -0.173 0.000 1.023 393 L CA -0.919 53.840 54.840 -0.136 0.000 0.811 393 L CB 2.189 44.164 42.059 -0.139 0.000 1.249 393 L HN 0.215 nan 8.230 nan 0.000 0.431 394 V N 1.715 121.485 119.914 -0.239 0.000 2.547 394 V HA 0.724 4.844 4.120 -0.001 0.000 0.299 394 V C 0.534 176.447 176.094 -0.301 0.000 1.040 394 V CA -0.307 61.782 62.300 -0.351 0.000 0.913 394 V CB 1.466 32.872 31.823 -0.695 0.000 0.992 394 V HN 0.933 nan 8.190 nan 0.000 0.449 395 G N 2.295 110.945 108.800 -0.250 0.000 3.122 395 G HA2 0.575 4.535 3.960 -0.001 0.000 0.180 395 G HA3 0.575 4.535 3.960 -0.001 0.000 0.180 395 G C -0.859 173.959 174.900 -0.136 0.000 1.279 395 G CA -0.405 44.588 45.100 -0.179 0.000 0.987 395 G HN 0.565 nan 8.290 nan 0.000 0.589 396 E N -0.432 119.728 120.200 -0.067 0.000 2.349 396 E HA 0.318 4.668 4.350 -0.001 0.000 0.265 396 E C 0.329 176.913 176.600 -0.027 0.000 1.064 396 E CA 0.119 56.503 56.400 -0.026 0.000 0.886 396 E CB 0.732 30.436 29.700 0.007 0.000 1.036 396 E HN 0.505 nan 8.360 nan 0.000 0.413 397 N N 2.882 121.579 118.700 -0.006 0.000 2.754 397 N HA -0.236 4.504 4.740 -0.001 0.000 0.248 397 N C -0.718 174.784 175.510 -0.014 0.000 1.093 397 N CA 0.970 54.021 53.050 0.001 0.000 0.699 397 N CB -1.457 37.031 38.487 0.002 0.000 1.016 397 N HN 0.666 nan 8.380 nan 0.000 0.552 398 L N -2.843 118.358 121.223 -0.038 0.000 3.737 398 L HA -0.286 4.053 4.340 -0.001 0.000 0.418 398 L C -0.262 176.551 176.870 -0.096 0.000 1.216 398 L CA 0.565 55.356 54.840 -0.081 0.000 0.915 398 L CB -1.708 40.356 42.059 0.009 0.000 1.834 398 L HN 0.157 nan 8.230 nan 0.000 0.943 399 V N -0.273 119.579 119.914 -0.104 0.000 2.530 399 V HA 0.162 4.282 4.120 -0.001 0.000 0.282 399 V C 0.715 176.741 176.094 -0.114 0.000 1.048 399 V CA -0.116 62.137 62.300 -0.079 0.000 0.997 399 V CB 1.407 33.195 31.823 -0.057 0.000 0.987 399 V HN 0.397 nan 8.190 nan 0.000 0.477 400 C N 5.651 124.906 119.300 -0.074 0.000 2.507 400 C HA 0.712 5.172 4.460 -0.001 0.000 0.319 400 C C -0.035 174.931 174.990 -0.039 0.000 1.208 400 C CA -1.236 57.735 59.018 -0.078 0.000 1.619 400 C CB 1.098 28.805 27.740 -0.054 0.000 2.230 400 C HN 0.891 nan 8.230 nan 0.000 0.492 401 K N 1.546 121.916 120.400 -0.050 0.000 2.502 401 K HA 0.598 4.917 4.320 -0.001 0.000 0.257 401 K C -1.301 175.276 176.600 -0.038 0.000 0.938 401 K CA -0.654 55.620 56.287 -0.022 0.000 0.819 401 K CB 2.113 34.601 32.500 -0.020 0.000 1.333 401 K HN 0.378 nan 8.250 nan 0.000 0.434 402 V N 1.779 121.685 119.914 -0.012 0.000 2.715 402 V HA 0.454 4.574 4.120 -0.001 0.000 0.299 402 V C 0.157 176.178 176.094 -0.121 0.000 1.054 402 V CA 0.129 62.396 62.300 -0.054 0.000 1.077 402 V CB 1.000 32.837 31.823 0.022 0.000 0.972 402 V HN 0.971 nan 8.190 nan 0.000 0.484 403 A N 2.907 125.562 122.820 -0.276 0.000 2.552 403 A HA 0.724 5.043 4.320 -0.001 0.000 0.288 403 A C -0.718 176.514 177.584 -0.587 0.000 1.193 403 A CA -0.532 51.247 52.037 -0.431 0.000 0.713 403 A CB 1.230 20.098 19.000 -0.220 0.000 1.305 403 A HN 0.788 nan 8.150 nan 0.000 0.424 404 D N -0.916 119.143 120.400 -0.569 0.000 3.830 404 D HA -0.125 4.515 4.640 -0.001 0.000 0.247 404 D C -0.847 175.074 176.300 -0.632 0.000 1.073 404 D CA 0.839 54.584 54.000 -0.426 0.000 1.116 404 D CB -0.920 39.755 40.800 -0.209 0.000 0.909 404 D HN 0.437 nan 8.370 nan 0.000 0.418 405 F N -0.166 119.675 119.950 -0.182 0.000 2.668 405 F HA 0.284 4.811 4.527 -0.001 0.000 0.297 405 F C 2.268 177.949 175.800 -0.198 0.000 1.124 405 F CA 0.046 57.892 58.000 -0.257 0.000 1.353 405 F CB 0.511 39.391 39.000 -0.200 0.000 0.992 405 F HN 0.340 nan 8.300 nan 0.000 0.524 406 G N 0.355 109.106 108.800 -0.082 0.000 2.485 406 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.221 406 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.221 406 G C 1.339 176.210 174.900 -0.048 0.000 1.115 406 G CA 0.869 45.928 45.100 -0.069 0.000 0.751 406 G HN 0.443 nan 8.290 nan 0.000 0.567 407 L N -0.061 121.128 121.223 -0.057 0.000 2.906 407 L HA 0.434 4.773 4.340 -0.001 0.000 0.255 407 L C 1.111 177.969 176.870 -0.020 0.000 1.166 407 L CA -0.433 54.394 54.840 -0.022 0.000 0.977 407 L CB 0.585 42.669 42.059 0.043 0.000 1.313 407 L HN 0.138 nan 8.230 nan 0.000 0.549 408 A N 1.761 124.575 122.820 -0.010 0.000 2.347 408 A HA 0.589 4.909 4.320 -0.001 0.000 0.287 408 A C -0.051 177.615 177.584 0.137 0.000 1.199 408 A CA -0.103 51.978 52.037 0.072 0.000 0.851 408 A CB -0.072 19.036 19.000 0.179 0.000 1.118 408 A HN 0.399 nan 8.150 nan 0.000 0.525 409 R N 1.564 122.142 120.500 0.130 0.000 2.837 409 R HA 0.632 4.972 4.340 -0.001 0.000 0.271 409 R C -1.058 175.178 176.300 -0.106 0.000 0.993 409 R CA -1.058 55.083 56.100 0.067 0.000 0.931 409 R CB 0.379 30.675 30.300 -0.007 0.000 1.206 409 R HN 0.396 nan 8.270 nan 0.000 0.474 410 L N 2.666 123.631 121.223 -0.430 0.000 2.600 410 L HA 0.259 4.599 4.340 -0.001 0.000 0.278 410 L C 0.123 176.801 176.870 -0.320 0.000 1.139 410 L CA 0.058 54.447 54.840 -0.752 0.000 0.933 410 L CB -0.475 41.109 42.059 -0.792 0.000 1.266 410 L HN 0.771 nan 8.230 nan 0.000 0.471 424 F N 3.101 123.111 119.950 0.099 0.000 2.443 424 F HA 0.381 4.908 4.527 -0.000 0.000 0.353 424 F C -1.487 174.397 175.800 0.141 0.000 1.101 424 F CA -2.072 56.009 58.000 0.136 0.000 1.226 424 F CB 1.085 40.234 39.000 0.248 0.000 1.140 424 F HN -0.006 nan 8.300 nan 0.000 0.557 425 P HA -0.084 nan 4.420 nan 0.000 0.258 425 P C 0.913 178.443 177.300 0.384 0.000 1.214 425 P CA 0.215 63.508 63.100 0.321 0.000 0.872 425 P CB 0.427 32.313 31.700 0.310 0.000 0.890 426 I N 4.879 125.602 120.570 0.255 0.000 2.194 426 I HA -0.289 3.880 4.170 -0.001 0.000 0.246 426 I C 1.981 178.201 176.117 0.172 0.000 1.093 426 I CA 1.770 63.163 61.300 0.155 0.000 1.355 426 I CB -0.378 37.648 38.000 0.045 0.000 1.046 426 I HN 0.208 nan 8.210 nan 0.000 0.413 427 K N -0.806 119.728 120.400 0.223 0.000 2.281 427 K HA -0.198 4.122 4.320 -0.001 0.000 0.203 427 K C 1.570 178.253 176.600 0.139 0.000 1.046 427 K CA 1.445 57.812 56.287 0.134 0.000 0.938 427 K CB -0.250 32.235 32.500 -0.026 0.000 0.737 427 K HN 0.535 nan 8.250 nan 0.000 0.458 428 W N 0.664 122.127 121.300 0.272 0.000 2.975 428 W HA 0.116 4.776 4.660 -0.001 0.000 0.316 428 W C -0.022 176.690 176.519 0.321 0.000 1.131 428 W CA -0.116 57.421 57.345 0.320 0.000 1.624 428 W CB 0.628 30.241 29.460 0.254 0.000 1.038 428 W HN -0.214 nan 8.180 nan 0.000 0.571 429 T N 1.701 116.468 114.554 0.355 0.000 2.767 429 T HA 0.488 4.837 4.350 -0.001 0.000 0.288 429 T C 0.377 174.838 174.700 -0.397 0.000 0.963 429 T CA -0.307 61.835 62.100 0.070 0.000 1.019 429 T CB 1.867 70.778 68.868 0.071 0.000 0.923 429 T HN 0.001 nan 8.240 nan 0.000 0.468 430 A N 6.234 128.657 122.820 -0.661 0.000 2.565 430 A HA 0.223 4.542 4.320 -0.001 0.000 0.237 430 A C -0.392 176.637 177.584 -0.925 0.000 1.053 430 A CA -0.941 50.324 52.037 -1.288 0.000 0.755 430 A CB -0.046 18.564 19.000 -0.651 0.000 0.980 430 A HN 0.606 nan 8.150 nan 0.000 0.506 431 P HA -0.252 nan 4.420 nan 0.000 0.216 431 P C 1.018 178.021 177.300 -0.494 0.000 1.150 431 P CA 1.798 64.533 63.100 -0.608 0.000 0.843 431 P CB 0.078 31.470 31.700 -0.514 0.000 0.787 432 E N 0.499 120.441 120.200 -0.431 0.000 2.358 432 E HA -0.052 4.297 4.350 -0.001 0.000 0.195 432 E C 1.829 178.212 176.600 -0.360 0.000 1.010 432 E CA 1.134 57.359 56.400 -0.291 0.000 0.856 432 E CB -0.851 28.788 29.700 -0.101 0.000 0.795 432 E HN 0.203 nan 8.360 nan 0.000 0.504 433 A N 1.546 124.033 122.820 -0.556 0.000 1.935 433 A HA 0.350 4.669 4.320 -0.001 0.000 0.214 433 A C 2.446 179.650 177.584 -0.634 0.000 1.178 433 A CA 1.266 52.771 52.037 -0.887 0.000 0.640 433 A CB -0.445 17.619 19.000 -1.559 0.000 0.825 433 A HN 0.357 nan 8.150 nan 0.000 0.447 434 A N -0.033 122.505 122.820 -0.470 0.000 1.873 434 A HA 0.015 4.334 4.320 -0.001 0.000 0.215 434 A C 2.169 179.612 177.584 -0.235 0.000 1.186 434 A CA 1.468 53.362 52.037 -0.238 0.000 0.616 434 A CB -0.577 18.294 19.000 -0.215 0.000 0.823 434 A HN 0.432 nan 8.150 nan 0.000 0.442 435 L N -2.444 118.521 121.223 -0.431 0.000 2.068 435 L HA -0.099 4.240 4.340 -0.001 0.000 0.204 435 L C 1.978 178.508 176.870 -0.568 0.000 1.076 435 L CA 1.163 55.629 54.840 -0.625 0.000 0.753 435 L CB -0.337 41.054 42.059 -1.115 0.000 0.910 435 L HN 0.526 nan 8.230 nan 0.000 0.439 436 Y N -0.922 119.330 120.300 -0.079 0.000 2.467 436 Y HA 0.376 4.925 4.550 -0.001 0.000 0.250 436 Y C 1.588 177.478 175.900 -0.016 0.000 1.155 436 Y CA -0.188 57.885 58.100 -0.044 0.000 1.249 436 Y CB -0.010 38.416 38.460 -0.056 0.000 1.146 436 Y HN 0.200 nan 8.280 nan 0.000 0.524 437 G N 0.961 109.793 108.800 0.054 0.000 2.147 437 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.244 437 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.244 437 G C 0.465 175.450 174.900 0.141 0.000 1.005 437 G CA -0.183 45.014 45.100 0.162 0.000 0.713 437 G HN 0.139 nan 8.290 nan 0.000 0.515 438 R N 0.207 120.683 120.500 -0.039 0.000 2.891 438 R HA 0.429 4.768 4.340 -0.001 0.000 0.248 438 R C -0.586 175.614 176.300 -0.166 0.000 1.439 438 R CA -1.062 55.018 56.100 -0.033 0.000 1.288 438 R CB -1.113 29.174 30.300 -0.020 0.000 1.212 438 R HN 0.161 nan 8.270 nan 0.000 0.605 439 F N 1.433 121.347 119.950 -0.059 0.000 2.411 439 F HA 0.280 4.807 4.527 -0.001 0.000 0.355 439 F C 1.171 176.962 175.800 -0.016 0.000 1.117 439 F CA 0.187 58.145 58.000 -0.069 0.000 1.139 439 F CB 1.498 40.427 39.000 -0.117 0.000 1.120 439 F HN 0.307 nan 8.300 nan 0.000 0.493 440 T N 0.069 114.705 114.554 0.137 0.000 2.778 440 T HA 0.321 4.670 4.350 -0.001 0.000 0.293 440 T C 0.520 175.317 174.700 0.161 0.000 1.144 440 T CA -0.711 61.462 62.100 0.122 0.000 1.010 440 T CB 1.040 69.950 68.868 0.069 0.000 1.325 440 T HN 0.354 nan 8.240 nan 0.000 0.515 441 I N 0.902 121.568 120.570 0.161 0.000 2.361 441 I HA -0.022 4.148 4.170 -0.001 0.000 0.251 441 I C 1.924 178.182 176.117 0.235 0.000 1.133 441 I CA 1.554 62.995 61.300 0.234 0.000 1.413 441 I CB -0.415 37.715 38.000 0.217 0.000 1.073 441 I HN 0.516 nan 8.210 nan 0.000 0.424 442 K N 0.444 120.925 120.400 0.134 0.000 2.283 442 K HA -0.006 4.313 4.320 -0.001 0.000 0.202 442 K C 2.216 178.905 176.600 0.148 0.000 1.048 442 K CA 1.336 57.680 56.287 0.095 0.000 0.948 442 K CB -0.713 31.819 32.500 0.053 0.000 0.742 442 K HN 0.578 nan 8.250 nan 0.000 0.458 443 S N 0.817 116.597 115.700 0.132 0.000 2.436 443 S HA -0.062 4.407 4.470 -0.001 0.000 0.228 443 S C 1.380 176.142 174.600 0.270 0.000 1.014 443 S CA 0.714 58.978 58.200 0.107 0.000 0.950 443 S CB -0.017 63.121 63.200 -0.104 0.000 0.784 443 S HN 0.106 nan 8.310 nan 0.000 0.504 444 D N 1.725 122.326 120.400 0.335 0.000 2.183 444 D HA 0.030 4.670 4.640 -0.001 0.000 0.203 444 D C 2.046 178.685 176.300 0.565 0.000 0.969 444 D CA 0.602 54.877 54.000 0.458 0.000 0.842 444 D CB -0.388 40.701 40.800 0.481 0.000 0.957 444 D HN 0.289 nan 8.370 nan 0.000 0.484 445 V N 0.932 121.065 119.914 0.365 0.000 2.343 445 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 445 V C 2.171 178.438 176.094 0.289 0.000 1.051 445 V CA 1.263 63.602 62.300 0.064 0.000 1.036 445 V CB -0.445 31.237 31.823 -0.235 0.000 0.654 445 V HN 0.399 nan 8.190 nan 0.000 0.451 446 W N 1.183 122.593 121.300 0.184 0.000 2.355 446 W HA -0.194 4.467 4.660 0.001 0.000 0.309 446 W C 2.479 179.235 176.519 0.396 0.000 1.206 446 W CA 2.063 59.587 57.345 0.298 0.000 1.284 446 W CB -0.645 28.959 29.460 0.240 0.000 1.145 446 W HN 0.330 nan 8.180 nan 0.000 0.502 447 S N 0.778 116.922 115.700 0.740 0.000 2.383 447 S HA -0.226 4.244 4.470 -0.001 0.000 0.229 447 S C 1.574 176.492 174.600 0.530 0.000 1.030 447 S CA 1.573 60.169 58.200 0.661 0.000 1.002 447 S CB -1.011 62.520 63.200 0.552 0.000 0.829 447 S HN 0.300 nan 8.310 nan 0.000 0.467 448 F N 2.547 122.696 119.950 0.331 0.000 2.102 448 F HA -0.021 4.505 4.527 -0.002 0.000 0.298 448 F C 2.340 178.202 175.800 0.103 0.000 1.105 448 F CA 1.265 59.406 58.000 0.235 0.000 1.239 448 F CB -1.013 38.147 39.000 0.267 0.000 0.991 448 F HN 0.230 nan 8.300 nan 0.000 0.474 449 G N 0.771 109.598 108.800 0.045 0.000 2.450 449 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.220 449 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.220 449 G C 1.648 176.565 174.900 0.027 0.000 1.130 449 G CA 1.056 45.967 45.100 -0.315 0.000 0.760 449 G HN 0.358 nan 8.290 nan 0.000 0.557 450 I N 0.553 121.309 120.570 0.309 0.000 2.315 450 I HA -0.024 4.145 4.170 -0.001 0.000 0.248 450 I C 2.619 178.796 176.117 0.101 0.000 1.117 450 I CA 0.622 62.043 61.300 0.202 0.000 1.404 450 I CB -1.036 37.021 38.000 0.094 0.000 1.071 450 I HN 0.177 nan 8.210 nan 0.000 0.419 451 L N 0.380 121.675 121.223 0.121 0.000 2.131 451 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 451 L C 2.510 179.297 176.870 -0.139 0.000 1.092 451 L CA 1.036 55.903 54.840 0.046 0.000 0.759 451 L CB -0.040 42.000 42.059 -0.033 0.000 0.903 451 L HN 0.175 nan 8.230 nan 0.000 0.435 452 L N -0.634 120.417 121.223 -0.285 0.000 2.141 452 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 452 L C 2.697 179.491 176.870 -0.126 0.000 1.094 452 L CA 1.770 56.440 54.840 -0.283 0.000 0.763 452 L CB -0.837 41.002 42.059 -0.368 0.000 0.908 452 L HN 0.468 nan 8.230 nan 0.000 0.437 453 T N -3.432 111.088 114.554 -0.057 0.000 2.904 453 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 453 T C 1.539 176.231 174.700 -0.014 0.000 1.059 453 T CA 1.019 63.107 62.100 -0.020 0.000 1.137 453 T CB -0.230 68.632 68.868 -0.010 0.000 0.879 453 T HN 0.389 nan 8.240 nan 0.000 0.467 454 E N 1.024 121.233 120.200 0.016 0.000 2.150 454 E HA 0.040 4.390 4.350 -0.001 0.000 0.193 454 E C 2.185 178.811 176.600 0.044 0.000 0.985 454 E CA 0.824 57.262 56.400 0.064 0.000 0.814 454 E CB -0.314 29.481 29.700 0.160 0.000 0.752 454 E HN 0.472 nan 8.360 nan 0.000 0.466 455 L N 0.779 122.009 121.223 0.012 0.000 2.027 455 L HA -0.137 4.202 4.340 -0.001 0.000 0.206 455 L C 2.815 179.691 176.870 0.011 0.000 1.074 455 L CA 1.649 56.495 54.840 0.011 0.000 0.745 455 L CB -0.618 41.423 42.059 -0.028 0.000 0.898 455 L HN 0.273 nan 8.230 nan 0.000 0.433 456 T N -4.803 109.747 114.554 -0.008 0.000 3.035 456 T HA -0.093 4.257 4.350 -0.001 0.000 0.268 456 T C 1.429 176.134 174.700 0.009 0.000 1.109 456 T CA 1.165 63.266 62.100 0.002 0.000 1.119 456 T CB -0.519 68.345 68.868 -0.007 0.000 0.900 456 T HN 0.429 nan 8.240 nan 0.000 0.503 457 T N -1.346 113.213 114.554 0.008 0.000 3.092 457 T HA 0.306 4.655 4.350 -0.001 0.000 0.258 457 T C 0.222 174.931 174.700 0.014 0.000 1.031 457 T CA -0.678 61.426 62.100 0.006 0.000 0.925 457 T CB -0.174 68.693 68.868 -0.002 0.000 1.036 457 T HN 0.161 nan 8.240 nan 0.000 0.544 458 K N 1.091 121.504 120.400 0.022 0.000 3.162 458 K HA -0.148 4.171 4.320 -0.001 0.000 0.268 458 K C 1.063 177.686 176.600 0.039 0.000 1.062 458 K CA 0.700 57.002 56.287 0.026 0.000 0.769 458 K CB -2.525 29.978 32.500 0.005 0.000 1.274 458 K HN 1.231 nan 8.250 nan 0.000 0.478 459 G N -0.012 108.824 108.800 0.059 0.000 2.160 459 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.251 459 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.251 459 G C 0.071 175.025 174.900 0.089 0.000 1.008 459 G CA 0.401 45.552 45.100 0.086 0.000 0.724 459 G HN 0.286 nan 8.290 nan 0.000 0.514 460 R N -0.343 120.193 120.500 0.060 0.000 2.582 460 R HA 0.434 4.773 4.340 -0.001 0.000 0.271 460 R C 0.863 177.202 176.300 0.066 0.000 1.078 460 R CA -0.670 55.462 56.100 0.052 0.000 1.127 460 R CB 0.682 30.994 30.300 0.020 0.000 1.038 460 R HN 0.153 nan 8.270 nan 0.000 0.500 461 V N 5.833 125.795 119.914 0.080 0.000 2.585 461 V HA 0.050 4.170 4.120 -0.001 0.000 0.296 461 V C -1.402 174.658 176.094 -0.057 0.000 1.035 461 V CA -0.793 61.556 62.300 0.080 0.000 1.084 461 V CB 0.601 32.497 31.823 0.122 0.000 0.953 461 V HN 0.672 nan 8.190 nan 0.000 0.483 462 P HA 0.117 nan 4.420 nan 0.000 0.272 462 P C -0.723 176.473 177.300 -0.173 0.000 1.240 462 P CA -0.144 62.745 63.100 -0.353 0.000 0.791 462 P CB 0.175 31.481 31.700 -0.657 0.000 0.978 463 Y N -2.054 118.178 120.300 -0.113 0.000 3.234 463 Y HA -0.171 4.379 4.550 -0.000 0.000 0.207 463 Y C -0.784 175.088 175.900 -0.046 0.000 1.316 463 Y CA 0.334 58.403 58.100 -0.052 0.000 1.309 463 Y CB -2.969 35.448 38.460 -0.071 0.000 1.408 463 Y HN 0.448 nan 8.280 nan 0.000 0.544 464 P HA -0.264 nan 4.420 nan 0.000 0.219 464 P C 1.687 179.007 177.300 0.034 0.000 1.161 464 P CA 2.419 65.540 63.100 0.035 0.000 0.909 464 P CB -0.066 31.642 31.700 0.014 0.000 0.793 465 G N -0.564 108.254 108.800 0.029 0.000 3.210 465 G HA2 0.260 4.220 3.960 -0.001 0.000 0.220 465 G HA3 0.260 4.220 3.960 -0.001 0.000 0.220 465 G C 0.828 175.719 174.900 -0.014 0.000 1.200 465 G CA -0.033 45.069 45.100 0.003 0.000 0.834 465 G HN 0.371 nan 8.290 nan 0.000 0.524 466 M N -0.971 118.629 119.600 -0.001 0.000 2.618 466 M HA 0.695 5.175 4.480 -0.001 0.000 0.281 466 M C -0.541 175.746 176.300 -0.022 0.000 1.267 466 M CA -1.185 54.095 55.300 -0.033 0.000 0.845 466 M CB 2.013 34.561 32.600 -0.087 0.000 1.732 466 M HN -0.120 nan 8.290 nan 0.000 0.461 467 V N -0.877 119.012 119.914 -0.041 0.000 3.211 467 V HA 0.513 4.633 4.120 -0.001 0.000 0.319 467 V C 0.840 176.902 176.094 -0.053 0.000 1.096 467 V CA -0.570 61.714 62.300 -0.027 0.000 1.029 467 V CB 0.869 32.679 31.823 -0.022 0.000 1.137 467 V HN 0.983 nan 8.190 nan 0.000 0.453 468 N N 1.594 120.276 118.700 -0.030 0.000 2.021 468 N HA -0.245 4.495 4.740 -0.001 0.000 0.198 468 N C 1.798 177.263 175.510 -0.075 0.000 1.041 468 N CA 2.695 55.720 53.050 -0.042 0.000 0.862 468 N CB -0.778 37.708 38.487 -0.002 0.000 1.048 468 N HN 0.898 nan 8.380 nan 0.000 0.427 469 R N 0.987 121.451 120.500 -0.060 0.000 2.148 469 R HA 0.037 4.376 4.340 -0.001 0.000 0.227 469 R C 1.873 178.118 176.300 -0.093 0.000 1.103 469 R CA 1.427 57.485 56.100 -0.070 0.000 0.983 469 R CB -0.375 29.895 30.300 -0.049 0.000 0.874 469 R HN 0.321 nan 8.270 nan 0.000 0.451 470 E N 0.677 120.817 120.200 -0.100 0.000 2.106 470 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 470 E C 1.732 178.225 176.600 -0.177 0.000 0.984 470 E CA 1.304 57.630 56.400 -0.123 0.000 0.806 470 E CB 0.197 29.829 29.700 -0.114 0.000 0.750 470 E HN 0.297 nan 8.360 nan 0.000 0.458 471 V N 1.181 120.965 119.914 -0.217 0.000 2.307 471 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 471 V C 2.387 178.312 176.094 -0.281 0.000 1.045 471 V CA 1.416 63.503 62.300 -0.354 0.000 1.024 471 V CB -0.444 31.097 31.823 -0.470 0.000 0.651 471 V HN 0.322 nan 8.190 nan 0.000 0.449 472 L N 0.885 121.988 121.223 -0.199 0.000 2.046 472 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 472 L C 2.088 178.883 176.870 -0.124 0.000 1.077 472 L CA 2.582 57.325 54.840 -0.161 0.000 0.747 472 L CB -0.751 41.227 42.059 -0.136 0.000 0.896 472 L HN 0.485 nan 8.230 nan 0.000 0.432 473 D N -1.756 118.579 120.400 -0.108 0.000 2.097 473 D HA -0.207 4.432 4.640 -0.001 0.000 0.197 473 D C 2.008 178.270 176.300 -0.062 0.000 0.984 473 D CA 1.101 55.054 54.000 -0.077 0.000 0.826 473 D CB 0.024 40.780 40.800 -0.073 0.000 0.973 473 D HN 0.322 nan 8.370 nan 0.000 0.460 474 Q N 0.176 119.923 119.800 -0.088 0.000 1.993 474 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 474 Q C 2.575 178.615 176.000 0.068 0.000 0.984 474 Q CA 1.027 56.799 55.803 -0.051 0.000 0.837 474 Q CB -0.782 27.847 28.738 -0.183 0.000 0.902 474 Q HN 0.287 nan 8.270 nan 0.000 0.423 475 V N 1.864 121.803 119.914 0.041 0.000 2.282 475 V HA -0.253 3.867 4.120 -0.001 0.000 0.249 475 V C 2.374 178.518 176.094 0.083 0.000 1.057 475 V CA 1.907 64.267 62.300 0.101 0.000 1.032 475 V CB -0.549 31.300 31.823 0.044 0.000 0.645 475 V HN 0.325 nan 8.190 nan 0.000 0.447 476 E N 0.243 120.450 120.200 0.012 0.000 2.130 476 E HA -0.214 4.135 4.350 -0.001 0.000 0.196 476 E C 2.222 178.846 176.600 0.039 0.000 0.998 476 E CA 1.217 57.621 56.400 0.007 0.000 0.806 476 E CB -0.300 29.382 29.700 -0.030 0.000 0.738 476 E HN 0.559 nan 8.360 nan 0.000 0.459 477 R N -0.684 119.843 120.500 0.045 0.000 2.340 477 R HA 0.065 4.405 4.340 -0.001 0.000 0.215 477 R C 1.123 177.473 176.300 0.083 0.000 1.017 477 R CA 0.528 56.660 56.100 0.054 0.000 1.111 477 R CB 0.025 30.350 30.300 0.041 0.000 1.049 477 R HN 0.261 nan 8.270 nan 0.000 0.490 478 G N 0.053 108.914 108.800 0.100 0.000 2.175 478 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.244 478 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.244 478 G C -0.126 174.839 174.900 0.109 0.000 0.982 478 G CA -0.094 45.067 45.100 0.102 0.000 0.641 478 G HN 0.448 nan 8.290 nan 0.000 0.527 479 Y N 2.549 122.873 120.300 0.039 0.000 2.497 479 Y HA 0.607 5.157 4.550 0.000 0.000 0.334 479 Y C 0.510 176.438 175.900 0.047 0.000 1.199 479 Y CA -0.304 57.819 58.100 0.039 0.000 1.425 479 Y CB 0.552 39.023 38.460 0.017 0.000 1.291 479 Y HN 0.211 nan 8.280 nan 0.000 0.562 480 R N 6.155 126.051 120.500 -1.005 0.000 2.651 480 R HA 0.303 4.643 4.340 -0.001 0.000 0.278 480 R C -0.936 174.838 176.300 -0.876 0.000 1.010 480 R CA -1.105 54.557 56.100 -0.730 0.000 0.896 480 R CB 1.771 31.939 30.300 -0.220 0.000 1.211 480 R HN 0.879 nan 8.270 nan 0.000 0.456 481 M N 4.339 123.571 119.600 -0.613 0.000 2.251 481 M HA 0.080 4.560 4.480 -0.001 0.000 0.343 481 M C -1.583 174.703 176.300 -0.025 0.000 1.245 481 M CA -0.488 54.630 55.300 -0.303 0.000 1.061 481 M CB 0.295 32.681 32.600 -0.358 0.000 1.723 481 M HN 0.218 nan 8.290 nan 0.000 0.449 482 P HA 0.076 nan 4.420 nan 0.000 0.279 482 P C -0.776 176.291 177.300 -0.389 0.000 1.282 482 P CA -0.706 62.292 63.100 -0.170 0.000 0.788 482 P CB 0.582 32.221 31.700 -0.102 0.000 1.139 483 C N 1.889 120.738 119.300 -0.752 0.000 2.638 483 C HA 0.192 4.652 4.460 -0.001 0.000 0.410 483 C C -1.904 172.960 174.990 -0.209 0.000 1.404 483 C CA -0.890 57.766 59.018 -0.604 0.000 1.651 483 C CB -1.765 25.705 27.740 -0.450 0.000 2.495 483 C HN 0.390 nan 8.230 nan 0.000 0.606 484 P HA 0.213 nan 4.420 nan 0.000 0.269 484 P C -2.396 174.886 177.300 -0.031 0.000 1.215 484 P CA -0.683 62.390 63.100 -0.045 0.000 0.780 484 P CB 0.073 31.764 31.700 -0.014 0.000 0.898 485 P HA -0.050 nan 4.420 nan 0.000 0.267 485 P C 0.031 177.339 177.300 0.014 0.000 1.205 485 P CA 0.541 63.637 63.100 -0.006 0.000 0.765 485 P CB 0.426 32.123 31.700 -0.006 0.000 0.828 486 E N -1.821 118.394 120.200 0.025 0.000 3.916 486 E HA -0.212 4.138 4.350 -0.001 0.000 0.331 486 E C 0.126 176.778 176.600 0.086 0.000 0.729 486 E CA 0.595 57.027 56.400 0.054 0.000 1.222 486 E CB -1.791 27.942 29.700 0.054 0.000 1.633 486 E HN 0.598 nan 8.360 nan 0.000 0.437 487 C N 2.044 121.382 119.300 0.064 0.000 2.415 487 C HA 0.391 4.851 4.460 -0.001 0.000 0.369 487 C C -2.066 172.985 174.990 0.101 0.000 1.279 487 C CA -1.755 57.311 59.018 0.081 0.000 1.886 487 C CB -0.185 27.581 27.740 0.044 0.000 2.468 487 C HN 0.012 nan 8.230 nan 0.000 0.553 488 P HA 0.033 nan 4.420 nan 0.000 0.265 488 P C 0.486 177.876 177.300 0.150 0.000 1.187 488 P CA 0.647 63.853 63.100 0.177 0.000 0.766 488 P CB 0.499 32.363 31.700 0.275 0.000 0.820 489 E N 2.485 122.761 120.200 0.126 0.000 2.204 489 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 489 E C 1.614 178.304 176.600 0.150 0.000 0.989 489 E CA 1.857 58.334 56.400 0.128 0.000 0.824 489 E CB -0.604 29.152 29.700 0.092 0.000 0.756 489 E HN 0.429 nan 8.360 nan 0.000 0.477 490 S N -0.104 115.695 115.700 0.165 0.000 2.399 490 S HA -0.120 4.349 4.470 -0.001 0.000 0.231 490 S C 2.046 176.798 174.600 0.254 0.000 1.022 490 S CA 0.912 59.237 58.200 0.208 0.000 0.983 490 S CB -0.399 62.935 63.200 0.223 0.000 0.803 490 S HN 0.357 nan 8.310 nan 0.000 0.480 491 L N 0.785 122.141 121.223 0.221 0.000 2.131 491 L HA -0.025 4.315 4.340 -0.001 0.000 0.206 491 L C 2.876 179.727 176.870 -0.032 0.000 1.087 491 L CA 1.667 56.553 54.840 0.076 0.000 0.767 491 L CB -0.581 41.453 42.059 -0.041 0.000 0.917 491 L HN 0.564 nan 8.230 nan 0.000 0.441 492 H N -0.693 118.336 119.070 -0.067 0.000 2.495 492 H HA -0.186 4.369 4.556 -0.001 0.000 0.287 492 H C 1.596 176.821 175.328 -0.172 0.000 1.033 492 H CA 1.465 57.435 56.048 -0.130 0.000 1.307 492 H CB 0.334 30.060 29.762 -0.060 0.000 1.401 492 H HN 0.396 nan 8.280 nan 0.000 0.555 493 D N 0.570 120.865 120.400 -0.175 0.000 2.117 493 D HA -0.145 4.495 4.640 -0.001 0.000 0.198 493 D C 2.415 178.510 176.300 -0.341 0.000 0.982 493 D CA 0.574 54.441 54.000 -0.221 0.000 0.828 493 D CB -0.263 40.501 40.800 -0.061 0.000 0.967 493 D HN 0.344 nan 8.370 nan 0.000 0.464 494 L N 0.207 121.238 121.223 -0.320 0.000 2.012 494 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 494 L C 2.475 179.012 176.870 -0.555 0.000 1.073 494 L CA 1.718 56.304 54.840 -0.422 0.000 0.748 494 L CB -0.544 41.285 42.059 -0.383 0.000 0.891 494 L HN 0.120 nan 8.230 nan 0.000 0.431 495 M N -2.175 117.006 119.600 -0.699 0.000 2.108 495 M HA -0.297 4.183 4.480 -0.001 0.000 0.261 495 M C 2.406 177.769 176.300 -1.562 0.000 1.066 495 M CA 1.852 56.417 55.300 -1.225 0.000 1.107 495 M CB -1.092 30.721 32.600 -1.312 0.000 1.356 495 M HN 0.336 nan 8.290 nan 0.000 0.406 496 C N 0.390 119.082 119.300 -1.013 0.000 2.432 496 C HA -0.112 4.347 4.460 -0.001 0.000 0.280 496 C C 2.720 177.465 174.990 -0.409 0.000 1.353 496 C CA 0.808 59.473 59.018 -0.588 0.000 1.766 496 C CB -1.045 26.439 27.740 -0.426 0.000 1.924 496 C HN 0.569 nan 8.230 nan 0.000 0.509 497 Q N -1.024 118.517 119.800 -0.432 0.000 2.123 497 Q HA -0.144 4.196 4.340 -0.001 0.000 0.199 497 Q C 2.230 178.044 176.000 -0.310 0.000 0.966 497 Q CA 1.460 57.077 55.803 -0.312 0.000 0.845 497 Q CB -0.215 28.335 28.738 -0.314 0.000 0.907 497 Q HN 0.682 nan 8.270 nan 0.000 0.439 498 C N -0.399 118.616 119.300 -0.474 0.000 2.437 498 C HA -0.082 4.377 4.460 -0.001 0.000 0.283 498 C C 1.085 175.889 174.990 -0.311 0.000 1.424 498 C CA 0.040 58.812 59.018 -0.410 0.000 1.782 498 C CB -0.747 26.664 27.740 -0.548 0.000 1.833 498 C HN 0.616 nan 8.230 nan 0.000 0.532 499 W N 1.091 122.110 121.300 -0.468 0.000 3.067 499 W HA 0.344 5.005 4.660 0.002 0.000 0.417 499 W C 0.637 177.034 176.519 -0.203 0.000 1.029 499 W CA -1.016 55.864 57.345 -0.775 0.000 1.992 499 W CB -0.999 27.831 29.460 -1.050 0.000 1.122 499 W HN 0.286 nan 8.180 nan 0.000 0.681 500 R N 1.394 121.964 120.500 0.116 0.000 2.537 500 R HA -0.001 4.339 4.340 -0.001 0.000 0.280 500 R C 1.758 178.213 176.300 0.260 0.000 1.058 500 R CA 0.143 56.322 56.100 0.131 0.000 1.057 500 R CB 1.020 31.342 30.300 0.037 0.000 0.973 500 R HN -0.010 nan 8.270 nan 0.000 0.438 501 K N 1.706 122.235 120.400 0.214 0.000 2.074 501 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 501 K C 0.316 176.993 176.600 0.129 0.000 1.048 501 K CA 1.453 57.856 56.287 0.193 0.000 0.926 501 K CB 0.081 32.654 32.500 0.121 0.000 0.713 501 K HN 0.520 nan 8.250 nan 0.000 0.444 502 D N 0.245 120.700 120.400 0.091 0.000 2.325 502 D HA 0.061 4.701 4.640 -0.001 0.000 0.251 502 D C -1.944 174.392 176.300 0.060 0.000 1.196 502 D CA -2.186 51.848 54.000 0.055 0.000 0.866 502 D CB 1.641 42.458 40.800 0.028 0.000 1.101 502 D HN -0.012 nan 8.370 nan 0.000 0.476 503 P HA -0.151 nan 4.420 nan 0.000 0.216 503 P C 0.869 178.182 177.300 0.022 0.000 1.150 503 P CA 1.019 64.149 63.100 0.051 0.000 0.843 503 P CB 0.377 32.092 31.700 0.025 0.000 0.787 504 E N -0.561 119.642 120.200 0.005 0.000 2.274 504 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 504 E C 1.536 178.115 176.600 -0.036 0.000 0.996 504 E CA 0.862 57.253 56.400 -0.015 0.000 0.840 504 E CB -0.435 29.257 29.700 -0.014 0.000 0.772 504 E HN 0.289 nan 8.360 nan 0.000 0.491 505 E N 0.439 120.621 120.200 -0.030 0.000 2.489 505 E HA 0.061 4.410 4.350 -0.001 0.000 0.193 505 E C 0.053 176.599 176.600 -0.089 0.000 1.057 505 E CA 0.082 56.448 56.400 -0.057 0.000 0.866 505 E CB 0.053 29.731 29.700 -0.037 0.000 0.916 505 E HN -0.013 nan 8.360 nan 0.000 0.500 506 R N 1.347 121.804 120.500 -0.072 0.000 2.441 506 R HA 0.197 4.536 4.340 -0.001 0.000 0.284 506 R C -2.076 174.115 176.300 -0.182 0.000 1.070 506 R CA -1.588 54.445 56.100 -0.112 0.000 1.047 506 R CB 0.433 30.707 30.300 -0.044 0.000 1.016 506 R HN 0.043 nan 8.270 nan 0.000 0.477 507 P HA -0.011 nan 4.420 nan 0.000 0.272 507 P C -0.541 176.603 177.300 -0.260 0.000 1.254 507 P CA -0.266 62.642 63.100 -0.320 0.000 0.795 507 P CB 0.551 32.009 31.700 -0.403 0.000 1.022 508 T N -3.050 111.398 114.554 -0.177 0.000 2.912 508 T HA 0.316 4.665 4.350 -0.001 0.000 0.280 508 T C 0.997 175.584 174.700 -0.188 0.000 0.989 508 T CA -0.355 61.656 62.100 -0.149 0.000 0.995 508 T CB 0.129 68.989 68.868 -0.013 0.000 1.077 508 T HN 0.106 nan 8.240 nan 0.000 0.531 509 F N -0.026 119.893 119.950 -0.052 0.000 2.325 509 F HA 0.125 4.651 4.527 -0.001 0.000 0.299 509 F C 2.629 178.392 175.800 -0.062 0.000 1.090 509 F CA 1.106 59.029 58.000 -0.130 0.000 1.392 509 F CB -0.394 38.511 39.000 -0.158 0.000 1.053 509 F HN 0.806 nan 8.300 nan 0.000 0.521 510 E N -0.589 119.703 120.200 0.153 0.000 2.077 510 E HA -0.289 4.061 4.350 -0.001 0.000 0.193 510 E C 2.180 178.844 176.600 0.105 0.000 0.989 510 E CA 1.333 57.803 56.400 0.117 0.000 0.800 510 E CB -0.350 29.414 29.700 0.107 0.000 0.746 510 E HN 0.516 nan 8.360 nan 0.000 0.452 511 Y N 1.161 121.457 120.300 -0.008 0.000 2.114 511 Y HA -0.199 4.350 4.550 -0.001 0.000 0.284 511 Y C 2.057 177.964 175.900 0.012 0.000 1.143 511 Y CA 1.767 59.861 58.100 -0.010 0.000 1.135 511 Y CB -0.382 38.036 38.460 -0.070 0.000 0.980 511 Y HN -0.007 nan 8.280 nan 0.000 0.499 512 L N 0.467 121.696 121.223 0.010 0.000 2.081 512 L HA -0.294 4.046 4.340 -0.001 0.000 0.212 512 L C 2.750 179.622 176.870 0.004 0.000 1.080 512 L CA 1.983 56.791 54.840 -0.053 0.000 0.754 512 L CB -0.751 41.221 42.059 -0.144 0.000 0.893 512 L HN 0.388 nan 8.230 nan 0.000 0.433 513 Q N 0.049 119.857 119.800 0.014 0.000 2.050 513 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 513 Q C 2.300 178.316 176.000 0.027 0.000 0.980 513 Q CA 1.814 57.643 55.803 0.044 0.000 0.840 513 Q CB -0.087 28.683 28.738 0.054 0.000 0.898 513 Q HN 0.529 nan 8.270 nan 0.000 0.424 514 A N -0.056 122.757 122.820 -0.012 0.000 1.969 514 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 514 A C 1.767 179.317 177.584 -0.057 0.000 1.169 514 A CA 0.932 52.949 52.037 -0.032 0.000 0.635 514 A CB -0.727 18.249 19.000 -0.040 0.000 0.810 514 A HN 0.609 nan 8.150 nan 0.000 0.445 515 F N 0.384 120.158 119.950 -0.292 0.000 2.163 515 F HA -0.010 4.518 4.527 0.001 0.000 0.297 515 F C 1.769 177.506 175.800 -0.104 0.000 1.094 515 F CA 1.407 59.238 58.000 -0.282 0.000 1.290 515 F CB -0.119 38.579 39.000 -0.503 0.000 1.017 515 F HN 0.120 nan 8.300 nan 0.000 0.483 516 L N 0.037 121.324 121.223 0.105 0.000 2.109 516 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 516 L C 2.301 179.158 176.870 -0.021 0.000 1.086 516 L CA 1.353 56.205 54.840 0.021 0.000 0.760 516 L CB -0.747 41.371 42.059 0.099 0.000 0.910 516 L HN 0.138 nan 8.230 nan 0.000 0.437 517 E N 0.181 120.382 120.200 0.002 0.000 2.110 517 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 517 E C 1.201 177.796 176.600 -0.008 0.000 0.988 517 E CA 1.317 57.727 56.400 0.017 0.000 0.804 517 E CB -0.019 29.694 29.700 0.021 0.000 0.745 517 E HN 0.442 nan 8.360 nan 0.000 0.458 518 D N -0.667 119.687 120.400 -0.078 0.000 2.349 518 D HA -0.050 4.590 4.640 -0.001 0.000 0.215 518 D C 1.138 177.307 176.300 -0.218 0.000 1.016 518 D CA 0.049 53.978 54.000 -0.118 0.000 0.870 518 D CB -0.122 40.594 40.800 -0.139 0.000 0.917 518 D HN 0.130 nan 8.370 nan 0.000 0.524 519 Y N 0.841 120.858 120.300 -0.470 0.000 2.062 519 Y HA -0.347 4.206 4.550 0.006 0.000 0.273 519 Y C 1.427 176.945 175.900 -0.637 0.000 1.206 519 Y CA 1.717 59.386 58.100 -0.719 0.000 1.125 519 Y CB -0.525 37.416 38.460 -0.864 0.000 0.951 519 Y HN -0.042 nan 8.280 nan 0.000 0.501 520 F N -1.210 118.641 119.950 -0.165 0.000 2.771 520 F HA -0.034 4.491 4.527 -0.004 0.000 0.299 520 F C 2.050 177.751 175.800 -0.164 0.000 1.177 520 F CA 1.336 59.220 58.000 -0.193 0.000 1.450 520 F CB -0.381 38.575 39.000 -0.074 0.000 1.114 520 F HN -0.001 nan 8.300 nan 0.000 0.587 521 T N -2.819 111.688 114.554 -0.080 0.000 3.058 521 T HA 0.011 4.360 4.350 -0.001 0.000 0.247 521 T C 1.989 176.615 174.700 -0.123 0.000 0.987 521 T CA 0.682 62.747 62.100 -0.059 0.000 1.062 521 T CB 0.101 68.953 68.868 -0.027 0.000 1.048 521 T HN -0.011 nan 8.240 nan 0.000 0.468 522 S N 0.968 116.551 115.700 -0.195 0.000 2.478 522 S HA 0.056 4.526 4.470 -0.001 0.000 0.222 522 S C 1.866 176.310 174.600 -0.260 0.000 1.008 522 S CA 0.742 58.825 58.200 -0.195 0.000 0.928 522 S CB 0.054 63.142 63.200 -0.186 0.000 0.781 522 S HN 0.458 nan 8.310 nan 0.000 0.518 523 T N 0.402 114.687 114.554 -0.448 0.000 3.098 523 T HA 0.205 4.554 4.350 -0.001 0.000 0.246 523 T C 0.272 174.673 174.700 -0.499 0.000 0.983 523 T CA 0.170 61.970 62.100 -0.500 0.000 1.094 523 T CB 0.263 68.680 68.868 -0.751 0.000 1.035 523 T HN 0.019 nan 8.240 nan 0.000 0.456 524 E N 1.900 121.689 120.200 -0.686 0.000 3.568 524 E HA 0.220 4.570 4.350 -0.001 0.000 0.213 524 E C -2.036 174.510 176.600 -0.089 0.000 1.197 524 E CA -1.726 54.455 56.400 -0.366 0.000 1.126 524 E CB 1.291 30.733 29.700 -0.430 0.000 1.285 524 E HN 0.311 nan 8.360 nan 0.000 0.418 525 P HA -0.150 nan 4.420 nan 0.000 0.225 525 P C 0.802 178.145 177.300 0.071 0.000 1.156 525 P CA 0.880 63.992 63.100 0.021 0.000 0.787 525 P CB 0.323 32.012 31.700 -0.018 0.000 0.802 526 Q N -1.536 118.302 119.800 0.063 0.000 2.204 526 Q HA 0.055 4.395 4.340 -0.001 0.000 0.209 526 Q C 0.136 176.185 176.000 0.082 0.000 0.861 526 Q CA -0.828 55.008 55.803 0.054 0.000 0.971 526 Q CB -0.723 28.028 28.738 0.021 0.000 1.095 526 Q HN 0.135 nan 8.270 nan 0.000 0.486 527 Y N 2.404 122.741 120.300 0.061 0.000 2.712 527 Y HA -0.004 4.544 4.550 -0.003 0.000 0.333 527 Y C -0.505 175.433 175.900 0.063 0.000 1.225 527 Y CA 0.448 58.612 58.100 0.107 0.000 1.499 527 Y CB 0.614 39.232 38.460 0.263 0.000 1.288 527 Y HN 0.114 nan 8.280 nan 0.000 0.575 528 Q N 7.519 126.780 119.800 -0.898 0.000 2.304 528 Q HA 0.361 4.701 4.340 -0.001 0.000 0.270 528 Q C -2.462 173.005 176.000 -0.888 0.000 1.035 528 Q CA -2.204 53.164 55.803 -0.725 0.000 0.781 528 Q CB 1.693 30.248 28.738 -0.306 0.000 1.261 528 Q HN 0.640 nan 8.270 nan 0.000 0.444 529 P HA 0.066 nan 4.420 nan 0.000 0.264 529 P C -0.185 177.030 177.300 -0.142 0.000 1.173 529 P CA 0.410 63.368 63.100 -0.236 0.000 0.761 529 P CB 0.621 32.273 31.700 -0.080 0.000 0.794 530 G N 0.773 109.556 108.800 -0.027 0.000 3.211 530 G HA2 0.293 4.253 3.960 -0.001 0.000 0.262 530 G HA3 0.293 4.253 3.960 -0.001 0.000 0.262 530 G C 0.432 175.336 174.900 0.007 0.000 1.352 530 G CA -0.255 44.838 45.100 -0.012 0.000 1.004 530 G HN 0.369 nan 8.290 nan 0.000 0.559 531 E N -0.468 119.734 120.200 0.004 0.000 2.046 531 E HA -0.037 4.313 4.350 -0.001 0.000 0.190 531 E C 1.808 178.407 176.600 -0.002 0.000 0.982 531 E CA 1.753 58.151 56.400 -0.004 0.000 0.800 531 E CB 0.110 29.804 29.700 -0.009 0.000 0.756 531 E HN 0.423 nan 8.360 nan 0.000 0.449 532 N N -1.217 117.491 118.700 0.013 0.000 2.397 532 N HA 0.175 4.915 4.740 -0.001 0.000 0.190 532 N C 0.080 175.616 175.510 0.045 0.000 1.099 532 N CA 0.164 53.221 53.050 0.012 0.000 0.876 532 N CB 1.298 39.788 38.487 0.005 0.000 1.143 532 N HN 0.104 nan 8.380 nan 0.000 0.468 533 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 54.926 54.840 0.143 0.000 0.813 533 L CB 0.000 42.145 42.059 0.143 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502