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 3ixh_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAGGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.433 177.584 -0.252 0.000 1.274 4 A CA 0.000 51.889 52.037 -0.247 0.000 0.836 4 A CB 0.000 18.878 19.000 -0.204 0.000 0.831 5 P HA -0.075 nan 4.420 nan 0.000 0.265 5 P C 1.088 178.272 177.300 -0.194 0.000 1.167 5 P CA 0.244 63.195 63.100 -0.249 0.000 0.760 5 P CB 0.661 32.157 31.700 -0.340 0.000 0.783 6 Q N 3.020 122.754 119.800 -0.111 0.000 2.118 6 Q HA -0.298 4.045 4.340 0.007 0.000 0.211 6 Q C 1.880 177.833 176.000 -0.078 0.000 0.998 6 Q CA 2.201 57.965 55.803 -0.066 0.000 0.872 6 Q CB -0.341 28.373 28.738 -0.040 0.000 0.925 6 Q HN 0.588 nan 8.270 nan 0.000 0.414 7 Q N -0.178 119.553 119.800 -0.115 0.000 2.096 7 Q HA -0.176 4.168 4.340 0.007 0.000 0.204 7 Q C 2.221 178.134 176.000 -0.144 0.000 0.982 7 Q CA 1.823 57.556 55.803 -0.117 0.000 0.850 7 Q CB -0.849 27.816 28.738 -0.121 0.000 0.901 7 Q HN 0.530 nan 8.270 nan 0.000 0.422 8 I N 1.427 121.857 120.570 -0.233 0.000 2.162 8 I HA -0.220 3.953 4.170 0.007 0.000 0.238 8 I C 2.263 178.329 176.117 -0.086 0.000 1.076 8 I CA 1.244 62.419 61.300 -0.208 0.000 1.353 8 I CB -0.590 37.203 38.000 -0.345 0.000 1.063 8 I HN 0.141 nan 8.210 nan 0.000 0.408 9 N N 1.071 119.773 118.700 0.003 0.000 2.037 9 N HA -0.284 4.460 4.740 0.007 0.000 0.196 9 N C 1.483 177.084 175.510 0.151 0.000 1.034 9 N CA 2.138 55.289 53.050 0.169 0.000 0.861 9 N CB -0.466 38.122 38.487 0.169 0.000 1.039 9 N HN 0.437 nan 8.380 nan 0.000 0.427 10 D N -0.284 120.156 120.400 0.067 0.000 2.108 10 D HA -0.167 4.477 4.640 0.007 0.000 0.190 10 D C 1.965 178.285 176.300 0.033 0.000 0.995 10 D CA 1.303 55.335 54.000 0.053 0.000 0.834 10 D CB -0.471 40.339 40.800 0.015 0.000 0.967 10 D HN 0.265 nan 8.370 nan 0.000 0.446 11 I N -0.260 120.298 120.570 -0.019 0.000 2.226 11 I HA -0.184 3.990 4.170 0.007 0.000 0.245 11 I C 2.264 178.337 176.117 -0.072 0.000 1.100 11 I CA 0.845 62.123 61.300 -0.037 0.000 1.374 11 I CB -0.217 37.754 38.000 -0.049 0.000 1.057 11 I HN 0.069 nan 8.210 nan 0.000 0.413 12 V N 0.267 120.080 119.914 -0.169 0.000 2.233 12 V HA -0.373 3.751 4.120 0.007 0.000 0.247 12 V C 2.380 178.345 176.094 -0.214 0.000 1.050 12 V CA 2.575 64.671 62.300 -0.340 0.000 1.010 12 V CB -1.159 30.115 31.823 -0.915 0.000 0.637 12 V HN 0.497 nan 8.190 nan 0.000 0.444 13 H N -0.436 118.613 119.070 -0.035 0.000 2.389 13 H HA -0.051 4.509 4.556 0.007 0.000 0.299 13 H C 2.550 177.912 175.328 0.056 0.000 1.081 13 H CA 1.479 57.596 56.048 0.115 0.000 1.345 13 H CB -0.047 29.804 29.762 0.150 0.000 1.393 13 H HN 0.248 nan 8.280 nan 0.000 0.520 14 R N -0.315 120.263 120.500 0.129 0.000 2.091 14 R HA -0.105 4.238 4.340 0.007 0.000 0.238 14 R C 1.928 178.242 176.300 0.023 0.000 1.136 14 R CA 1.894 58.033 56.100 0.066 0.000 0.959 14 R CB -0.339 29.988 30.300 0.044 0.000 0.856 14 R HN 0.354 nan 8.270 nan 0.000 0.437 15 T N 1.086 115.636 114.554 -0.008 0.000 2.852 15 T HA 0.049 4.403 4.350 0.007 0.000 0.256 15 T C 1.900 176.549 174.700 -0.085 0.000 1.038 15 T CA 0.624 62.707 62.100 -0.028 0.000 1.141 15 T CB 0.081 68.937 68.868 -0.020 0.000 0.869 15 T HN 0.033 nan 8.240 nan 0.000 0.439 16 I N 1.722 122.195 120.570 -0.161 0.000 2.406 16 I HA -0.044 4.130 4.170 0.007 0.000 0.249 16 I C 2.549 178.392 176.117 -0.458 0.000 1.122 16 I CA 1.115 62.199 61.300 -0.361 0.000 1.431 16 I CB -1.766 35.870 38.000 -0.606 0.000 1.087 16 I HN 0.232 nan 8.210 nan 0.000 0.424 17 T N 2.503 116.878 114.554 -0.298 0.000 2.595 17 T HA -0.099 4.255 4.350 0.007 0.000 0.264 17 T C -0.182 174.421 174.700 -0.163 0.000 1.058 17 T CA 1.850 63.821 62.100 -0.215 0.000 1.166 17 T CB -1.388 67.507 68.868 0.043 0.000 0.863 17 T HN 0.191 nan 8.240 nan 0.000 0.415 18 P HA -0.088 nan 4.420 nan 0.000 0.216 18 P C 1.687 178.926 177.300 -0.101 0.000 1.157 18 P CA 0.693 63.752 63.100 -0.069 0.000 0.880 18 P CB -0.268 31.410 31.700 -0.037 0.000 0.791 19 L N -0.593 120.551 121.223 -0.133 0.000 1.997 19 L HA -0.213 4.130 4.340 0.007 0.000 0.216 19 L C 2.275 179.005 176.870 -0.234 0.000 1.074 19 L CA 1.921 56.662 54.840 -0.164 0.000 0.763 19 L CB -1.335 40.618 42.059 -0.176 0.000 0.890 19 L HN -0.122 nan 8.230 nan 0.000 0.434 20 I N -0.671 119.726 120.570 -0.288 0.000 2.208 20 I HA -0.305 3.869 4.170 0.007 0.000 0.245 20 I C 2.573 178.590 176.117 -0.166 0.000 1.097 20 I CA 1.724 62.859 61.300 -0.275 0.000 1.363 20 I CB -0.298 37.499 38.000 -0.338 0.000 1.051 20 I HN 0.452 nan 8.210 nan 0.000 0.413 21 E N 0.423 120.547 120.200 -0.126 0.000 2.047 21 E HA -0.256 4.098 4.350 0.007 0.000 0.191 21 E C 2.219 178.782 176.600 -0.062 0.000 0.987 21 E CA 1.247 57.606 56.400 -0.069 0.000 0.799 21 E CB 0.070 29.743 29.700 -0.046 0.000 0.752 21 E HN 0.516 nan 8.360 nan 0.000 0.449 22 Q N -0.561 119.197 119.800 -0.069 0.000 2.137 22 Q HA -0.096 4.248 4.340 0.007 0.000 0.198 22 Q C 2.065 178.035 176.000 -0.050 0.000 0.960 22 Q CA 0.737 56.512 55.803 -0.047 0.000 0.847 22 Q CB 0.165 28.883 28.738 -0.035 0.000 0.915 22 Q HN 0.220 nan 8.270 nan 0.000 0.448 23 Q N 0.484 120.227 119.800 -0.094 0.000 2.424 23 Q HA 0.043 4.387 4.340 0.007 0.000 0.204 23 Q C -0.093 175.859 176.000 -0.080 0.000 0.933 23 Q CA 0.345 56.091 55.803 -0.094 0.000 0.929 23 Q CB 0.389 28.991 28.738 -0.227 0.000 1.037 23 Q HN 0.266 nan 8.270 nan 0.000 0.511 24 K N 0.539 120.889 120.400 -0.084 0.000 3.162 24 K HA -0.167 4.157 4.320 0.007 0.000 0.268 24 K C -0.727 175.842 176.600 -0.052 0.000 1.062 24 K CA 0.116 56.370 56.287 -0.055 0.000 0.769 24 K CB -1.904 30.578 32.500 -0.029 0.000 1.274 24 K HN 0.217 nan 8.250 nan 0.000 0.478 25 I N 0.954 121.471 120.570 -0.088 0.000 2.396 25 I HA 0.036 4.210 4.170 0.007 0.000 0.289 25 I C -0.917 175.214 176.117 0.023 0.000 1.056 25 I CA -2.060 59.210 61.300 -0.050 0.000 1.365 25 I CB 0.836 38.745 38.000 -0.151 0.000 1.407 25 I HN 0.013 nan 8.210 nan 0.000 0.509 26 P HA -0.012 nan 4.420 nan 0.000 0.217 26 P C 0.349 177.780 177.300 0.217 0.000 1.150 26 P CA 0.558 63.707 63.100 0.082 0.000 0.832 26 P CB 0.279 31.965 31.700 -0.023 0.000 0.787 27 G N -1.160 107.802 108.800 0.269 0.000 2.753 27 G HA2 0.649 4.613 3.960 0.007 0.000 0.297 27 G HA3 0.649 4.613 3.960 0.007 0.000 0.297 27 G C -1.915 173.248 174.900 0.437 0.000 1.430 27 G CA -0.354 44.967 45.100 0.368 0.000 1.040 27 G HN 0.042 nan 8.290 nan 0.000 0.530 28 M N 1.728 121.598 119.600 0.449 0.000 2.421 28 M HA 0.749 5.233 4.480 0.007 0.000 0.287 28 M C -1.153 175.427 176.300 0.467 0.000 1.183 28 M CA -0.517 55.008 55.300 0.375 0.000 0.916 28 M CB 2.275 34.993 32.600 0.196 0.000 1.701 28 M HN 0.949 nan 8.290 nan 0.000 0.470 29 A N 3.331 126.300 122.820 0.248 0.000 2.374 29 A HA 0.921 5.245 4.320 0.007 0.000 0.317 29 A C -1.678 176.073 177.584 0.279 0.000 1.094 29 A CA -0.640 51.574 52.037 0.295 0.000 0.765 29 A CB 1.817 20.949 19.000 0.220 0.000 1.268 29 A HN 0.648 nan 8.150 nan 0.000 0.438 30 V N 0.535 120.701 119.914 0.419 0.000 2.760 30 V HA 0.749 4.873 4.120 0.007 0.000 0.309 30 V C -0.013 176.360 176.094 0.464 0.000 1.077 30 V CA -0.272 62.269 62.300 0.402 0.000 0.910 30 V CB 1.795 33.869 31.823 0.418 0.000 1.008 30 V HN 1.444 nan 8.190 nan 0.000 0.424 31 A N 3.900 126.927 122.820 0.345 0.000 2.331 31 A HA 0.894 5.218 4.320 0.007 0.000 0.320 31 A C -0.972 176.731 177.584 0.199 0.000 1.138 31 A CA -0.574 51.616 52.037 0.255 0.000 0.790 31 A CB 1.661 20.791 19.000 0.217 0.000 1.206 31 A HN 0.710 nan 8.150 nan 0.000 0.470 32 V N 3.459 123.503 119.914 0.216 0.000 2.417 32 V HA 0.371 4.495 4.120 0.007 0.000 0.291 32 V C -0.736 175.451 176.094 0.155 0.000 1.024 32 V CA -0.293 62.124 62.300 0.195 0.000 0.861 32 V CB 1.202 33.169 31.823 0.240 0.000 0.985 32 V HN 0.708 nan 8.190 nan 0.000 0.436 33 I N 5.555 126.184 120.570 0.098 0.000 2.321 33 I HA 0.402 4.576 4.170 0.007 0.000 0.291 33 I C -0.716 175.491 176.117 0.151 0.000 0.998 33 I CA -0.342 60.990 61.300 0.054 0.000 1.227 33 I CB 0.938 38.910 38.000 -0.046 0.000 1.368 33 I HN 0.619 nan 8.210 nan 0.000 0.466 34 Y N 5.545 125.874 120.300 0.049 0.000 2.333 34 Y HA 0.312 4.866 4.550 0.007 0.000 0.324 34 Y C -0.048 175.882 175.900 0.051 0.000 1.033 34 Y CA -0.686 57.461 58.100 0.077 0.000 1.224 34 Y CB 0.951 39.520 38.460 0.181 0.000 1.120 34 Y HN 0.698 nan 8.280 nan 0.000 0.457 35 Q N 4.233 123.873 119.800 -0.268 0.000 2.475 35 Q HA -0.240 4.104 4.340 0.007 0.000 0.280 35 Q C 0.941 176.878 176.000 -0.104 0.000 1.234 35 Q CA 1.223 56.887 55.803 -0.232 0.000 0.873 35 Q CB -1.685 26.866 28.738 -0.312 0.000 1.256 35 Q HN 1.461 nan 8.270 nan 0.000 0.475 36 G N -0.236 108.507 108.800 -0.095 0.000 2.137 36 G HA2 -0.303 3.661 3.960 0.007 0.000 0.237 36 G HA3 -0.303 3.661 3.960 0.007 0.000 0.237 36 G C -0.190 174.655 174.900 -0.092 0.000 1.002 36 G CA 0.532 45.576 45.100 -0.093 0.000 0.702 36 G HN 0.257 nan 8.290 nan 0.000 0.515 37 K N 0.717 121.062 120.400 -0.092 0.000 2.471 37 K HA 0.499 4.823 4.320 0.007 0.000 0.252 37 K C -2.849 173.533 176.600 -0.363 0.000 0.938 37 K CA -1.946 54.205 56.287 -0.226 0.000 0.796 37 K CB 3.469 35.831 32.500 -0.231 0.000 1.161 37 K HN 0.055 nan 8.250 nan 0.000 0.425 38 P HA 0.269 nan 4.420 nan 0.000 0.286 38 P C -1.444 175.259 177.300 -0.994 0.000 1.261 38 P CA -0.457 62.291 63.100 -0.587 0.000 0.821 38 P CB 0.686 32.081 31.700 -0.508 0.000 1.013 39 Y N 0.941 120.922 120.300 -0.531 0.000 2.406 39 Y HA 0.449 5.003 4.550 0.007 0.000 0.340 39 Y C -0.115 175.418 175.900 -0.611 0.000 0.975 39 Y CA -0.551 57.244 58.100 -0.510 0.000 1.056 39 Y CB 1.839 40.182 38.460 -0.195 0.000 1.210 39 Y HN 0.282 nan 8.280 nan 0.000 0.448 40 Y N 2.330 122.466 120.300 -0.273 0.000 2.487 40 Y HA 0.726 5.280 4.550 0.006 0.000 0.337 40 Y C -1.014 174.512 175.900 -0.622 0.000 1.076 40 Y CA -1.692 56.278 58.100 -0.216 0.000 1.115 40 Y CB 1.476 39.868 38.460 -0.113 0.000 1.235 40 Y HN 0.373 nan 8.280 nan 0.000 0.468 41 F N -0.148 119.881 119.950 0.132 0.000 2.596 41 F HA 0.594 5.125 4.527 0.006 0.000 0.311 41 F C -0.446 175.242 175.800 -0.186 0.000 1.116 41 F CA -0.988 56.910 58.000 -0.170 0.000 0.957 41 F CB 2.303 41.143 39.000 -0.267 0.000 1.250 41 F HN 0.411 nan 8.300 nan 0.000 0.444 42 T N -1.452 112.951 114.554 -0.252 0.000 2.906 42 T HA 0.697 5.051 4.350 0.007 0.000 0.295 42 T C -1.551 173.009 174.700 -0.234 0.000 1.061 42 T CA -0.756 61.314 62.100 -0.050 0.000 1.000 42 T CB 2.072 70.974 68.868 0.056 0.000 1.103 42 T HN 0.591 nan 8.240 nan 0.000 0.486 43 W N 0.339 121.727 121.300 0.147 0.000 3.138 43 W HA 0.496 5.160 4.660 0.006 0.000 0.331 43 W C 0.787 177.357 176.519 0.086 0.000 1.166 43 W CA -0.111 57.299 57.345 0.108 0.000 1.212 43 W CB 1.796 31.324 29.460 0.114 0.000 1.399 43 W HN 1.404 nan 8.180 nan 0.000 0.514 44 G N 1.532 110.475 108.800 0.239 0.000 2.569 44 G HA2 -0.305 3.659 3.960 0.007 0.000 0.259 44 G HA3 -0.305 3.659 3.960 0.007 0.000 0.259 44 G C -1.720 173.143 174.900 -0.061 0.000 1.263 44 G CA -0.150 45.037 45.100 0.145 0.000 0.928 44 G HN 0.481 nan 8.290 nan 0.000 0.572 45 Y N 0.051 120.449 120.300 0.163 0.000 2.409 45 Y HA 0.633 5.187 4.550 0.006 0.000 0.343 45 Y C 1.270 177.281 175.900 0.185 0.000 0.973 45 Y CA 0.150 58.334 58.100 0.141 0.000 1.064 45 Y CB 2.023 40.529 38.460 0.077 0.000 1.207 45 Y HN 0.852 nan 8.280 nan 0.000 0.452 46 A N 0.900 123.899 122.820 0.298 0.000 2.030 46 A HA 0.037 4.361 4.320 0.007 0.000 0.215 46 A C 0.088 177.895 177.584 0.370 0.000 1.164 46 A CA 1.130 53.315 52.037 0.248 0.000 0.697 46 A CB 0.129 19.198 19.000 0.115 0.000 0.827 46 A HN 0.624 nan 8.150 nan 0.000 0.457 47 D N -0.956 119.682 120.400 0.396 0.000 2.479 47 D HA 0.398 5.041 4.640 0.007 0.000 0.246 47 D C 0.553 177.029 176.300 0.293 0.000 1.336 47 D CA -0.429 53.834 54.000 0.440 0.000 0.967 47 D CB 0.732 41.777 40.800 0.407 0.000 1.275 47 D HN 0.133 nan 8.370 nan 0.000 0.577 48 I N 2.111 122.775 120.570 0.157 0.000 2.252 48 I HA -0.149 4.025 4.170 0.007 0.000 0.245 48 I C 2.446 178.489 176.117 -0.122 0.000 1.102 48 I CA 0.985 62.197 61.300 -0.147 0.000 1.385 48 I CB -0.089 37.685 38.000 -0.376 0.000 1.064 48 I HN 0.414 nan 8.210 nan 0.000 0.414 49 A N 1.054 123.849 122.820 -0.042 0.000 1.902 49 A HA -0.189 4.135 4.320 0.007 0.000 0.217 49 A C 2.153 179.734 177.584 -0.005 0.000 1.181 49 A CA 1.603 53.610 52.037 -0.050 0.000 0.623 49 A CB -0.379 18.583 19.000 -0.064 0.000 0.818 49 A HN 0.364 nan 8.150 nan 0.000 0.443 50 K N -0.853 119.583 120.400 0.059 0.000 2.417 50 K HA 0.139 4.463 4.320 0.007 0.000 0.196 50 K C -0.267 176.406 176.600 0.122 0.000 1.023 50 K CA 0.018 56.356 56.287 0.086 0.000 1.122 50 K CB 0.201 32.771 32.500 0.116 0.000 0.850 50 K HN 0.378 nan 8.250 nan 0.000 0.521 51 K N 0.974 121.458 120.400 0.140 0.000 3.020 51 K HA -0.226 4.098 4.320 0.007 0.000 0.266 51 K C -0.761 176.068 176.600 0.383 0.000 1.067 51 K CA 0.664 57.130 56.287 0.297 0.000 0.780 51 K CB -1.307 31.327 32.500 0.224 0.000 1.220 51 K HN 0.298 nan 8.250 nan 0.000 0.483 52 Q N 0.886 120.869 119.800 0.304 0.000 2.293 52 Q HA 0.136 4.480 4.340 0.007 0.000 0.263 52 Q C -2.090 174.005 176.000 0.158 0.000 1.002 52 Q CA -1.429 54.494 55.803 0.200 0.000 0.910 52 Q CB 0.722 29.561 28.738 0.168 0.000 1.185 52 Q HN 0.104 nan 8.270 nan 0.000 0.401 53 P HA 0.006 nan 4.420 nan 0.000 0.274 53 P C -0.647 176.657 177.300 0.007 0.000 1.237 53 P CA -0.332 62.698 63.100 -0.117 0.000 0.793 53 P CB 0.742 32.364 31.700 -0.129 0.000 0.977 54 V N 1.942 121.883 119.914 0.045 0.000 2.585 54 V HA 0.210 4.334 4.120 0.007 0.000 0.296 54 V C 1.181 177.332 176.094 0.094 0.000 1.035 54 V CA 0.735 63.122 62.300 0.145 0.000 1.084 54 V CB 0.064 32.069 31.823 0.303 0.000 0.953 54 V HN 0.862 nan 8.190 nan 0.000 0.483 55 T N 1.281 115.892 114.554 0.095 0.000 2.864 55 T HA 0.367 4.721 4.350 0.007 0.000 0.289 55 T C 0.434 175.165 174.700 0.051 0.000 1.082 55 T CA -0.817 61.306 62.100 0.039 0.000 1.009 55 T CB 1.638 70.501 68.868 -0.008 0.000 1.234 55 T HN 0.452 nan 8.240 nan 0.000 0.526 56 Q N -0.117 119.656 119.800 -0.045 0.000 2.508 56 Q HA -0.059 4.285 4.340 0.007 0.000 0.214 56 Q C 1.313 177.244 176.000 -0.115 0.000 0.979 56 Q CA 0.945 56.666 55.803 -0.135 0.000 0.911 56 Q CB -0.057 28.486 28.738 -0.325 0.000 0.969 56 Q HN 0.478 nan 8.270 nan 0.000 0.504 57 Q N -0.651 119.105 119.800 -0.074 0.000 2.217 57 Q HA 0.116 4.460 4.340 0.007 0.000 0.217 57 Q C 0.088 176.077 176.000 -0.018 0.000 0.844 57 Q CA 0.229 55.974 55.803 -0.097 0.000 0.957 57 Q CB 0.870 29.522 28.738 -0.143 0.000 1.127 57 Q HN 0.160 nan 8.270 nan 0.000 0.503 58 T N 2.152 116.731 114.554 0.043 0.000 2.902 58 T HA 0.195 4.549 4.350 0.007 0.000 0.301 58 T C 0.390 175.118 174.700 0.046 0.000 1.012 58 T CA 0.180 62.289 62.100 0.015 0.000 1.151 58 T CB 0.452 69.309 68.868 -0.018 0.000 0.946 58 T HN 0.096 nan 8.240 nan 0.000 0.542 59 L N 4.139 125.345 121.223 -0.028 0.000 2.276 59 L HA 0.475 4.819 4.340 0.007 0.000 0.286 59 L C -0.524 176.299 176.870 -0.078 0.000 1.061 59 L CA -0.538 54.305 54.840 0.005 0.000 0.807 59 L CB 0.402 42.417 42.059 -0.073 0.000 1.177 59 L HN 0.544 nan 8.230 nan 0.000 0.429 60 F N 0.880 120.858 119.950 0.046 0.000 2.492 60 F HA 0.327 4.858 4.527 0.006 0.000 0.327 60 F C 0.594 176.185 175.800 -0.348 0.000 1.079 60 F CA -0.869 57.106 58.000 -0.041 0.000 0.967 60 F CB 1.267 40.379 39.000 0.185 0.000 1.169 60 F HN 0.395 nan 8.300 nan 0.000 0.472 61 E N 2.798 122.541 120.200 -0.762 0.000 2.351 61 E HA 0.083 4.437 4.350 0.007 0.000 0.266 61 E C 0.545 177.072 176.600 -0.122 0.000 1.031 61 E CA 0.054 56.147 56.400 -0.512 0.000 0.911 61 E CB 0.642 29.907 29.700 -0.726 0.000 0.986 61 E HN 0.629 nan 8.360 nan 0.000 0.446 62 L N 3.002 124.211 121.223 -0.023 0.000 2.341 62 L HA 0.075 4.419 4.340 0.007 0.000 0.214 62 L C 1.476 178.413 176.870 0.111 0.000 1.115 62 L CA 0.446 55.334 54.840 0.080 0.000 0.820 62 L CB -0.762 41.347 42.059 0.084 0.000 0.944 62 L HN 0.897 nan 8.230 nan 0.000 0.452 63 G N 0.479 109.331 108.800 0.085 0.000 2.614 63 G HA2 -0.396 3.568 3.960 0.007 0.000 0.303 63 G HA3 -0.396 3.568 3.960 0.007 0.000 0.303 63 G C 0.856 175.831 174.900 0.124 0.000 1.270 63 G CA 0.408 45.575 45.100 0.112 0.000 0.988 63 G HN 0.208 nan 8.290 nan 0.000 0.551 64 S N -0.203 115.587 115.700 0.151 0.000 2.500 64 S HA -0.004 4.470 4.470 0.007 0.000 0.239 64 S C 2.398 177.091 174.600 0.156 0.000 0.989 64 S CA 1.325 59.633 58.200 0.180 0.000 0.951 64 S CB -0.184 63.179 63.200 0.272 0.000 0.759 64 S HN 0.743 nan 8.310 nan 0.000 0.523 65 V N 1.630 121.628 119.914 0.140 0.000 2.720 65 V HA -0.148 3.976 4.120 0.007 0.000 0.256 65 V C 2.131 178.314 176.094 0.148 0.000 1.082 65 V CA 1.513 63.880 62.300 0.112 0.000 1.101 65 V CB -0.883 31.032 31.823 0.153 0.000 0.693 65 V HN 0.459 nan 8.190 nan 0.000 0.479 66 S N -0.055 115.751 115.700 0.177 0.000 2.419 66 S HA -0.243 4.231 4.470 0.007 0.000 0.235 66 S C 1.887 176.621 174.600 0.222 0.000 1.019 66 S CA 1.346 59.683 58.200 0.228 0.000 0.982 66 S CB -0.300 62.975 63.200 0.126 0.000 0.789 66 S HN 0.658 nan 8.310 nan 0.000 0.490 67 K N 1.015 121.498 120.400 0.138 0.000 2.280 67 K HA -0.099 4.225 4.320 0.007 0.000 0.202 67 K C 2.478 179.097 176.600 0.031 0.000 1.047 67 K CA 1.561 57.915 56.287 0.111 0.000 0.942 67 K CB -0.508 32.066 32.500 0.123 0.000 0.739 67 K HN 0.638 nan 8.250 nan 0.000 0.457 68 T N -0.943 113.535 114.554 -0.127 0.000 2.777 68 T HA -0.123 4.231 4.350 0.007 0.000 0.266 68 T C 1.777 176.475 174.700 -0.003 0.000 1.040 68 T CA 0.890 62.755 62.100 -0.391 0.000 1.141 68 T CB -0.444 67.800 68.868 -1.040 0.000 0.868 68 T HN 0.032 nan 8.240 nan 0.000 0.444 69 F N 2.233 122.210 119.950 0.045 0.000 2.134 69 F HA 0.008 4.538 4.527 0.005 0.000 0.299 69 F C 3.044 178.880 175.800 0.059 0.000 1.097 69 F CA 1.456 59.436 58.000 -0.033 0.000 1.264 69 F CB -1.226 37.631 39.000 -0.238 0.000 1.001 69 F HN 0.144 nan 8.300 nan 0.000 0.479 70 T N -0.518 114.221 114.554 0.309 0.000 2.684 70 T HA -0.171 4.183 4.350 0.007 0.000 0.267 70 T C 2.364 177.247 174.700 0.305 0.000 1.036 70 T CA 1.500 63.799 62.100 0.332 0.000 1.148 70 T CB -1.093 67.979 68.868 0.340 0.000 0.863 70 T HN 0.453 nan 8.240 nan 0.000 0.436 71 G N 0.802 109.749 108.800 0.245 0.000 2.418 71 G HA2 -0.156 3.808 3.960 0.007 0.000 0.217 71 G HA3 -0.156 3.808 3.960 0.007 0.000 0.217 71 G C 1.700 176.753 174.900 0.254 0.000 1.158 71 G CA 0.799 46.039 45.100 0.232 0.000 0.771 71 G HN 0.442 nan 8.290 nan 0.000 0.545 72 V N 0.518 120.590 119.914 0.263 0.000 2.379 72 V HA -0.076 4.048 4.120 0.007 0.000 0.245 72 V C 2.656 178.862 176.094 0.187 0.000 1.044 72 V CA 1.423 63.886 62.300 0.272 0.000 1.036 72 V CB -0.306 31.773 31.823 0.426 0.000 0.664 72 V HN 0.334 nan 8.190 nan 0.000 0.453 73 L N 1.323 122.626 121.223 0.133 0.000 2.046 73 L HA -0.051 4.292 4.340 0.007 0.000 0.208 73 L C 2.335 179.208 176.870 0.006 0.000 1.077 73 L CA 2.425 57.264 54.840 -0.001 0.000 0.747 73 L CB -1.237 40.726 42.059 -0.161 0.000 0.896 73 L HN 0.279 nan 8.230 nan 0.000 0.432 74 G N -1.174 107.686 108.800 0.100 0.000 2.421 74 G HA2 -0.227 3.737 3.960 0.007 0.000 0.216 74 G HA3 -0.227 3.737 3.960 0.007 0.000 0.216 74 G C 1.559 176.555 174.900 0.160 0.000 1.171 74 G CA 0.605 45.777 45.100 0.120 0.000 0.775 74 G HN 0.592 nan 8.290 nan 0.000 0.543 75 G N 0.703 109.617 108.800 0.190 0.000 2.513 75 G HA2 -0.335 3.629 3.960 0.007 0.000 0.219 75 G HA3 -0.335 3.629 3.960 0.007 0.000 0.219 75 G C 1.543 176.496 174.900 0.089 0.000 1.160 75 G CA 1.435 46.623 45.100 0.146 0.000 0.767 75 G HN 0.491 nan 8.290 nan 0.000 0.571 76 D N 0.992 121.430 120.400 0.064 0.000 2.178 76 D HA -0.003 4.641 4.640 0.007 0.000 0.202 76 D C 2.655 178.954 176.300 -0.001 0.000 0.974 76 D CA 1.082 55.098 54.000 0.027 0.000 0.841 76 D CB -0.130 40.678 40.800 0.013 0.000 0.953 76 D HN 0.273 nan 8.370 nan 0.000 0.478 77 A N 0.798 123.607 122.820 -0.018 0.000 1.930 77 A HA -0.072 4.252 4.320 0.007 0.000 0.217 77 A C 2.431 180.005 177.584 -0.016 0.000 1.175 77 A CA 0.752 52.760 52.037 -0.049 0.000 0.627 77 A CB -0.586 18.347 19.000 -0.112 0.000 0.815 77 A HN 0.306 nan 8.150 nan 0.000 0.443 78 I N -0.049 120.533 120.570 0.020 0.000 2.142 78 I HA -0.284 3.890 4.170 0.007 0.000 0.240 78 I C 2.936 179.074 176.117 0.035 0.000 1.078 78 I CA 1.207 62.533 61.300 0.043 0.000 1.343 78 I CB -0.362 37.685 38.000 0.079 0.000 1.046 78 I HN 0.325 nan 8.210 nan 0.000 0.405 79 A N 0.685 123.525 122.820 0.034 0.000 2.019 79 A HA -0.174 4.150 4.320 0.007 0.000 0.219 79 A C 2.285 179.877 177.584 0.014 0.000 1.164 79 A CA 1.395 53.447 52.037 0.025 0.000 0.644 79 A CB -0.582 18.433 19.000 0.025 0.000 0.805 79 A HN 0.366 nan 8.150 nan 0.000 0.449 80 R N -1.329 119.175 120.500 0.005 0.000 2.323 80 R HA 0.164 4.508 4.340 0.007 0.000 0.198 80 R C 1.328 177.631 176.300 0.005 0.000 0.988 80 R CA 0.501 56.600 56.100 -0.001 0.000 1.041 80 R CB -0.203 30.088 30.300 -0.015 0.000 0.926 80 R HN 0.663 nan 8.270 nan 0.000 0.476 81 G N 1.220 110.029 108.800 0.014 0.000 2.168 81 G HA2 -0.333 3.631 3.960 0.007 0.000 0.257 81 G HA3 -0.333 3.631 3.960 0.007 0.000 0.257 81 G C 0.554 175.471 174.900 0.028 0.000 0.997 81 G CA 0.669 45.783 45.100 0.024 0.000 0.708 81 G HN 0.462 nan 8.290 nan 0.000 0.520 82 E N -0.627 119.581 120.200 0.013 0.000 2.158 82 E HA 0.195 4.549 4.350 0.007 0.000 0.191 82 E C 1.546 178.166 176.600 0.033 0.000 0.982 82 E CA 1.197 57.604 56.400 0.012 0.000 0.823 82 E CB 0.112 29.793 29.700 -0.032 0.000 0.766 82 E HN 0.920 nan 8.360 nan 0.000 0.468 83 I N -2.843 117.735 120.570 0.014 0.000 3.095 83 I HA 0.475 4.649 4.170 0.007 0.000 0.310 83 I C -1.360 174.808 176.117 0.084 0.000 1.196 83 I CA -1.248 60.075 61.300 0.038 0.000 0.985 83 I CB 2.307 40.207 38.000 -0.167 0.000 1.250 83 I HN -0.355 nan 8.210 nan 0.000 0.446 84 K N 2.760 123.243 120.400 0.139 0.000 2.371 84 K HA 0.499 4.823 4.320 0.007 0.000 0.251 84 K C 0.115 176.795 176.600 0.133 0.000 0.934 84 K CA -0.817 55.542 56.287 0.119 0.000 0.798 84 K CB 2.954 35.520 32.500 0.111 0.000 1.204 84 K HN 0.625 nan 8.250 nan 0.000 0.427 85 L N 0.974 122.258 121.223 0.102 0.000 2.265 85 L HA -0.180 4.164 4.340 0.007 0.000 0.215 85 L C 2.002 178.903 176.870 0.051 0.000 1.117 85 L CA 1.393 56.274 54.840 0.069 0.000 0.782 85 L CB -0.331 41.721 42.059 -0.013 0.000 0.914 85 L HN 0.707 nan 8.230 nan 0.000 0.441 86 S N -2.718 113.020 115.700 0.064 0.000 2.562 86 S HA 0.011 4.485 4.470 0.007 0.000 0.221 86 S C 0.539 175.190 174.600 0.086 0.000 0.975 86 S CA -0.332 57.899 58.200 0.052 0.000 0.918 86 S CB -0.355 62.873 63.200 0.047 0.000 0.772 86 S HN 0.217 nan 8.310 nan 0.000 0.531 87 D N 4.032 124.514 120.400 0.138 0.000 2.389 87 D HA 0.314 4.958 4.640 0.007 0.000 0.247 87 D C -2.587 173.825 176.300 0.187 0.000 1.128 87 D CA -1.581 52.522 54.000 0.171 0.000 0.884 87 D CB 0.656 41.635 40.800 0.299 0.000 1.194 87 D HN 0.169 nan 8.370 nan 0.000 0.441 88 P HA 0.034 nan 4.420 nan 0.000 0.269 88 P C 0.789 178.222 177.300 0.221 0.000 1.209 88 P CA -0.085 63.124 63.100 0.181 0.000 0.776 88 P CB 0.560 32.339 31.700 0.132 0.000 0.876 89 T N 0.512 115.237 114.554 0.285 0.000 2.759 89 T HA -0.157 4.197 4.350 0.007 0.000 0.269 89 T C 1.767 176.580 174.700 0.188 0.000 1.042 89 T CA 1.917 64.186 62.100 0.281 0.000 1.140 89 T CB -0.859 68.194 68.868 0.309 0.000 0.864 89 T HN 0.466 nan 8.240 nan 0.000 0.455 90 T N 1.185 115.817 114.554 0.129 0.000 2.760 90 T HA -0.165 4.189 4.350 0.007 0.000 0.269 90 T C 1.900 176.597 174.700 -0.004 0.000 1.047 90 T CA 1.506 63.636 62.100 0.051 0.000 1.139 90 T CB -0.250 68.658 68.868 0.067 0.000 0.855 90 T HN 0.477 nan 8.240 nan 0.000 0.471 91 K N -0.504 119.843 120.400 -0.088 0.000 2.280 91 K HA -0.085 4.239 4.320 0.007 0.000 0.202 91 K C 1.111 177.407 176.600 -0.507 0.000 1.047 91 K CA 1.349 57.438 56.287 -0.330 0.000 0.942 91 K CB -0.048 32.168 32.500 -0.473 0.000 0.739 91 K HN 0.495 nan 8.250 nan 0.000 0.457 92 Y N -2.597 117.734 120.300 0.052 0.000 2.445 92 Y HA 0.159 4.708 4.550 -0.001 0.000 0.247 92 Y C 0.049 175.985 175.900 0.059 0.000 1.129 92 Y CA -0.794 57.317 58.100 0.019 0.000 1.251 92 Y CB 0.700 39.141 38.460 -0.032 0.000 1.176 92 Y HN 0.085 nan 8.280 nan 0.000 0.522 93 W N 2.509 123.797 121.300 -0.019 0.000 2.237 93 W HA 0.411 5.073 4.660 0.004 0.000 0.289 93 W C -2.578 173.877 176.519 -0.106 0.000 0.988 93 W CA -3.603 53.690 57.345 -0.086 0.000 1.671 93 W CB 1.035 30.390 29.460 -0.174 0.000 1.746 93 W HN -0.080 nan 8.180 nan 0.000 0.380 94 P HA -0.183 nan 4.420 nan 0.000 0.220 94 P C 1.117 178.388 177.300 -0.048 0.000 1.148 94 P CA 1.770 64.888 63.100 0.030 0.000 0.803 94 P CB 0.528 32.248 31.700 0.033 0.000 0.782 95 E N -0.986 119.172 120.200 -0.071 0.000 2.401 95 E HA -0.082 4.272 4.350 0.007 0.000 0.199 95 E C 0.504 176.879 176.600 -0.376 0.000 1.023 95 E CA 0.370 56.655 56.400 -0.191 0.000 0.859 95 E CB -0.823 28.784 29.700 -0.156 0.000 0.780 95 E HN 0.141 nan 8.360 nan 0.000 0.523 96 L N 1.778 122.688 121.223 -0.522 0.000 2.415 96 L HA 0.063 4.407 4.340 0.007 0.000 0.269 96 L C 0.943 177.644 176.870 -0.282 0.000 1.244 96 L CA 0.487 54.963 54.840 -0.607 0.000 1.113 96 L CB -0.375 41.166 42.059 -0.864 0.000 1.352 96 L HN 0.092 nan 8.230 nan 0.000 0.433 97 T N -1.141 113.314 114.554 -0.164 0.000 3.037 97 T HA 0.310 4.664 4.350 0.007 0.000 0.251 97 T C 0.937 175.659 174.700 0.037 0.000 1.079 97 T CA 0.245 62.318 62.100 -0.046 0.000 1.067 97 T CB 0.060 68.902 68.868 -0.044 0.000 0.948 97 T HN 0.462 nan 8.240 nan 0.000 0.496 98 A N 2.639 125.509 122.820 0.083 0.000 2.498 98 A HA 0.322 4.646 4.320 0.007 0.000 0.239 98 A C 1.566 179.265 177.584 0.191 0.000 1.068 98 A CA -0.158 51.965 52.037 0.143 0.000 0.766 98 A CB 0.254 19.368 19.000 0.190 0.000 1.003 98 A HN 0.647 nan 8.150 nan 0.000 0.497 99 K N 1.581 122.037 120.400 0.092 0.000 2.280 99 K HA -0.202 4.122 4.320 0.007 0.000 0.202 99 K C 1.419 178.046 176.600 0.045 0.000 1.047 99 K CA 1.424 57.749 56.287 0.063 0.000 0.942 99 K CB -0.032 32.478 32.500 0.017 0.000 0.739 99 K HN 0.810 nan 8.250 nan 0.000 0.457 100 Q N 0.376 120.172 119.800 -0.007 0.000 2.364 100 Q HA -0.147 4.196 4.340 0.007 0.000 0.207 100 Q C 0.791 176.689 176.000 -0.170 0.000 0.970 100 Q CA 1.038 56.741 55.803 -0.166 0.000 0.888 100 Q CB -0.366 28.145 28.738 -0.380 0.000 0.951 100 Q HN 0.593 nan 8.270 nan 0.000 0.469 101 W N 1.702 123.045 121.300 0.072 0.000 3.139 101 W HA 0.196 4.861 4.660 0.008 0.000 0.260 101 W C 1.542 178.126 176.519 0.107 0.000 1.312 101 W CA 0.120 57.538 57.345 0.122 0.000 1.606 101 W CB -0.053 29.468 29.460 0.100 0.000 1.118 101 W HN 0.273 nan 8.180 nan 0.000 0.675 102 N N -0.142 118.693 118.700 0.226 0.000 2.021 102 N HA -0.172 4.572 4.740 0.007 0.000 0.198 102 N C 1.848 177.466 175.510 0.180 0.000 1.041 102 N CA 1.749 54.903 53.050 0.174 0.000 0.862 102 N CB -0.676 37.876 38.487 0.108 0.000 1.048 102 N HN 0.116 nan 8.380 nan 0.000 0.427 103 G N -0.345 108.554 108.800 0.165 0.000 3.448 103 G HA2 0.273 4.237 3.960 0.007 0.000 0.261 103 G HA3 0.273 4.237 3.960 0.007 0.000 0.261 103 G C -0.083 174.999 174.900 0.304 0.000 1.173 103 G CA -0.315 44.906 45.100 0.201 0.000 0.835 103 G HN 0.142 nan 8.290 nan 0.000 0.534 104 I N 2.841 123.609 120.570 0.330 0.000 2.291 104 I HA 0.203 4.377 4.170 0.007 0.000 0.292 104 I C 0.888 177.289 176.117 0.474 0.000 1.064 104 I CA -0.390 61.187 61.300 0.462 0.000 1.269 104 I CB 1.080 39.290 38.000 0.350 0.000 1.418 104 I HN 0.086 nan 8.210 nan 0.000 0.485 105 T N 3.090 117.909 114.554 0.442 0.000 2.912 105 T HA 0.428 4.782 4.350 0.007 0.000 0.280 105 T C 1.276 176.089 174.700 0.187 0.000 0.989 105 T CA -0.811 61.401 62.100 0.186 0.000 0.995 105 T CB 1.424 70.268 68.868 -0.040 0.000 1.077 105 T HN 0.424 nan 8.240 nan 0.000 0.531 106 L N 0.523 121.860 121.223 0.190 0.000 2.079 106 L HA -0.046 4.298 4.340 0.007 0.000 0.210 106 L C 2.566 179.452 176.870 0.027 0.000 1.081 106 L CA 0.986 55.968 54.840 0.236 0.000 0.752 106 L CB -0.819 41.432 42.059 0.320 0.000 0.896 106 L HN 0.617 nan 8.230 nan 0.000 0.433 107 L N -0.278 120.898 121.223 -0.079 0.000 1.990 107 L HA -0.278 4.066 4.340 0.007 0.000 0.213 107 L C 2.414 179.245 176.870 -0.066 0.000 1.072 107 L CA 1.984 56.710 54.840 -0.191 0.000 0.755 107 L CB -0.695 41.259 42.059 -0.175 0.000 0.889 107 L HN 0.235 nan 8.230 nan 0.000 0.432 108 H N -0.981 118.151 119.070 0.103 0.000 2.289 108 H HA -0.218 4.343 4.556 0.008 0.000 0.296 108 H C 2.259 177.583 175.328 -0.007 0.000 1.091 108 H CA 1.844 57.945 56.048 0.089 0.000 1.274 108 H CB -0.254 29.587 29.762 0.131 0.000 1.364 108 H HN 0.331 nan 8.280 nan 0.000 0.490 109 L N 0.103 121.410 121.223 0.140 0.000 2.012 109 L HA -0.203 4.140 4.340 0.007 0.000 0.210 109 L C 2.881 179.668 176.870 -0.139 0.000 1.073 109 L CA 0.915 55.803 54.840 0.079 0.000 0.748 109 L CB -0.580 41.603 42.059 0.207 0.000 0.891 109 L HN 0.362 nan 8.230 nan 0.000 0.431 110 A N -0.292 122.270 122.820 -0.430 0.000 2.019 110 A HA -0.156 4.168 4.320 0.007 0.000 0.219 110 A C 2.053 179.217 177.584 -0.701 0.000 1.164 110 A CA 2.039 53.583 52.037 -0.822 0.000 0.644 110 A CB -0.635 17.493 19.000 -1.454 0.000 0.805 110 A HN 0.542 nan 8.150 nan 0.000 0.449 111 T N -6.716 107.527 114.554 -0.518 0.000 3.132 111 T HA 0.337 4.691 4.350 0.007 0.000 0.274 111 T C 0.180 174.620 174.700 -0.432 0.000 1.011 111 T CA 0.190 61.993 62.100 -0.495 0.000 0.899 111 T CB -0.422 68.471 68.868 0.043 0.000 1.089 111 T HN 0.663 nan 8.240 nan 0.000 0.543 112 Y N 0.897 121.166 120.300 -0.051 0.000 4.272 112 Y HA -0.247 4.307 4.550 0.008 0.000 0.232 112 Y C 1.199 177.056 175.900 -0.072 0.000 1.149 112 Y CA 0.476 58.547 58.100 -0.048 0.000 1.961 112 Y CB -3.151 35.288 38.460 -0.034 0.000 1.611 112 Y HN 0.617 nan 8.280 nan 0.000 0.682 113 T N -4.425 110.107 114.554 -0.037 0.000 3.228 113 T HA 0.699 5.053 4.350 0.007 0.000 0.278 113 T C 1.434 176.076 174.700 -0.096 0.000 1.014 113 T CA 0.190 62.181 62.100 -0.181 0.000 0.904 113 T CB 0.526 69.031 68.868 -0.604 0.000 1.110 113 T HN 0.484 nan 8.240 nan 0.000 0.541 114 A N 1.317 124.156 122.820 0.031 0.000 2.119 114 A HA 0.564 4.887 4.320 0.007 0.000 0.217 114 A C 1.865 179.525 177.584 0.126 0.000 1.153 114 A CA 0.641 52.695 52.037 0.028 0.000 0.692 114 A CB -0.817 18.201 19.000 0.029 0.000 0.799 114 A HN 1.529 nan 8.150 nan 0.000 0.458 115 G N -2.996 105.964 108.800 0.267 0.000 2.247 115 G HA2 0.411 4.375 3.960 0.007 0.000 0.111 115 G HA3 0.411 4.375 3.960 0.007 0.000 0.111 115 G C 0.962 176.098 174.900 0.393 0.000 1.045 115 G CA 0.316 45.677 45.100 0.435 0.000 0.715 115 G HN 1.990 nan 8.290 nan 0.000 0.485 116 G N -0.882 108.175 108.800 0.428 0.000 2.167 116 G HA2 -0.093 3.870 3.960 0.007 0.000 0.194 116 G HA3 -0.093 3.870 3.960 0.007 0.000 0.194 116 G C 0.447 175.521 174.900 0.290 0.000 1.027 116 G CA -0.001 45.194 45.100 0.158 0.000 0.717 116 G HN 1.284 nan 8.290 nan 0.000 0.501 117 L N 1.688 122.957 121.223 0.076 0.000 2.514 117 L HA 0.228 4.572 4.340 0.007 0.000 0.280 117 L C -0.849 176.008 176.870 -0.022 0.000 1.223 117 L CA -1.133 53.518 54.840 -0.316 0.000 0.864 117 L CB 0.409 42.235 42.059 -0.387 0.000 1.118 117 L HN 0.111 nan 8.230 nan 0.000 0.494 118 P HA -0.022 nan 4.420 nan 0.000 0.274 118 P C 0.454 177.805 177.300 0.086 0.000 1.231 118 P CA -0.536 62.627 63.100 0.105 0.000 0.790 118 P CB 1.060 32.865 31.700 0.176 0.000 0.951 119 L N 0.860 122.132 121.223 0.082 0.000 2.042 119 L HA -0.128 4.216 4.340 0.007 0.000 0.210 119 L C 0.825 177.726 176.870 0.051 0.000 1.076 119 L CA 2.031 56.914 54.840 0.072 0.000 0.749 119 L CB -0.579 41.536 42.059 0.093 0.000 0.893 119 L HN 0.345 nan 8.230 nan 0.000 0.432 120 Q N -0.363 119.457 119.800 0.034 0.000 2.345 120 Q HA 0.417 4.761 4.340 0.007 0.000 0.268 120 Q C -0.890 175.058 176.000 -0.087 0.000 1.054 120 Q CA -0.901 54.895 55.803 -0.011 0.000 0.835 120 Q CB 2.279 31.009 28.738 -0.014 0.000 1.339 120 Q HN -0.044 nan 8.270 nan 0.000 0.447 121 V N 2.872 122.683 119.914 -0.172 0.000 2.555 121 V HA 0.147 4.271 4.120 0.007 0.000 0.286 121 V C -1.995 173.871 176.094 -0.380 0.000 1.044 121 V CA -1.241 60.787 62.300 -0.454 0.000 1.026 121 V CB 0.200 31.795 31.823 -0.380 0.000 0.981 121 V HN 0.601 nan 8.190 nan 0.000 0.480 122 P HA 0.060 nan 4.420 nan 0.000 0.265 122 P C 0.345 177.529 177.300 -0.194 0.000 1.187 122 P CA 0.105 63.047 63.100 -0.262 0.000 0.766 122 P CB 0.516 32.069 31.700 -0.245 0.000 0.820 123 D N 1.248 121.583 120.400 -0.108 0.000 2.182 123 D HA -0.176 4.468 4.640 0.007 0.000 0.201 123 D C 1.344 177.605 176.300 -0.064 0.000 0.986 123 D CA 1.219 55.176 54.000 -0.072 0.000 0.847 123 D CB -0.038 40.738 40.800 -0.039 0.000 0.942 123 D HN 0.466 nan 8.370 nan 0.000 0.467 124 E N -0.315 119.846 120.200 -0.065 0.000 2.273 124 E HA -0.094 4.260 4.350 0.007 0.000 0.198 124 E C 0.157 176.728 176.600 -0.048 0.000 1.002 124 E CA 0.379 56.752 56.400 -0.046 0.000 0.828 124 E CB 0.002 29.680 29.700 -0.036 0.000 0.747 124 E HN 0.136 nan 8.360 nan 0.000 0.491 125 V N 1.169 121.030 119.914 -0.089 0.000 2.455 125 V HA 0.087 4.211 4.120 0.007 0.000 0.273 125 V C 0.818 176.889 176.094 -0.039 0.000 1.045 125 V CA 0.355 62.611 62.300 -0.074 0.000 0.976 125 V CB 1.297 33.025 31.823 -0.157 0.000 0.993 125 V HN 0.110 nan 8.190 nan 0.000 0.475 126 K N 2.021 122.418 120.400 -0.005 0.000 2.544 126 K HA 0.188 4.512 4.320 0.007 0.000 0.213 126 K C 0.575 177.186 176.600 0.017 0.000 1.392 126 K CA 0.205 56.493 56.287 0.002 0.000 0.980 126 K CB 1.081 33.582 32.500 0.003 0.000 1.177 126 K HN 0.750 nan 8.250 nan 0.000 0.570 127 S N -1.423 114.298 115.700 0.036 0.000 2.709 127 S HA 0.350 4.823 4.470 0.007 0.000 0.302 127 S C 0.803 175.450 174.600 0.080 0.000 1.127 127 S CA -0.691 57.537 58.200 0.048 0.000 0.905 127 S CB 1.700 64.928 63.200 0.046 0.000 1.151 127 S HN -0.103 nan 8.310 nan 0.000 0.510 128 S N 1.142 116.891 115.700 0.082 0.000 2.365 128 S HA -0.158 4.315 4.470 0.007 0.000 0.225 128 S C 2.163 176.876 174.600 0.188 0.000 1.039 128 S CA 2.210 60.484 58.200 0.125 0.000 1.033 128 S CB -0.864 62.395 63.200 0.098 0.000 0.887 128 S HN 0.931 nan 8.310 nan 0.000 0.447 129 S N 0.887 116.669 115.700 0.137 0.000 2.414 129 S HA -0.052 4.421 4.470 0.007 0.000 0.227 129 S C 1.352 176.029 174.600 0.128 0.000 1.022 129 S CA 1.011 59.289 58.200 0.129 0.000 0.958 129 S CB -0.482 62.769 63.200 0.085 0.000 0.797 129 S HN 0.331 nan 8.310 nan 0.000 0.493 130 D N 1.608 122.077 120.400 0.115 0.000 2.123 130 D HA -0.031 4.613 4.640 0.007 0.000 0.196 130 D C 1.772 178.173 176.300 0.169 0.000 0.992 130 D CA 0.820 54.886 54.000 0.109 0.000 0.833 130 D CB -0.440 40.401 40.800 0.068 0.000 0.954 130 D HN 0.337 nan 8.370 nan 0.000 0.455 131 L N 0.137 121.497 121.223 0.227 0.000 2.109 131 L HA -0.015 4.329 4.340 0.007 0.000 0.207 131 L C 1.965 179.139 176.870 0.508 0.000 1.086 131 L CA 0.976 56.036 54.840 0.368 0.000 0.760 131 L CB -0.550 41.750 42.059 0.402 0.000 0.910 131 L HN 0.020 nan 8.230 nan 0.000 0.437 132 L N -0.166 121.291 121.223 0.391 0.000 1.970 132 L HA -0.231 4.113 4.340 0.007 0.000 0.212 132 L C 2.676 179.566 176.870 0.033 0.000 1.071 132 L CA 1.852 56.741 54.840 0.082 0.000 0.751 132 L CB -0.753 41.328 42.059 0.037 0.000 0.889 132 L HN 0.190 nan 8.230 nan 0.000 0.432 133 R N -1.444 119.109 120.500 0.088 0.000 2.119 133 R HA -0.249 4.095 4.340 0.007 0.000 0.246 133 R C 2.193 178.566 176.300 0.122 0.000 1.146 133 R CA 2.143 58.293 56.100 0.083 0.000 0.962 133 R CB -0.819 29.536 30.300 0.091 0.000 0.863 133 R HN 0.510 nan 8.270 nan 0.000 0.442 134 F N -0.169 119.794 119.950 0.022 0.000 2.095 134 F HA -0.244 4.286 4.527 0.006 0.000 0.298 134 F C 1.539 177.345 175.800 0.011 0.000 1.104 134 F CA 1.466 59.443 58.000 -0.038 0.000 1.232 134 F CB -0.448 38.455 39.000 -0.162 0.000 0.987 134 F HN -0.016 nan 8.300 nan 0.000 0.475 135 Y N 0.545 120.744 120.300 -0.170 0.000 2.337 135 Y HA -0.113 4.443 4.550 0.009 0.000 0.293 135 Y C 2.597 178.604 175.900 0.178 0.000 1.123 135 Y CA 1.255 59.297 58.100 -0.097 0.000 1.201 135 Y CB -0.848 37.560 38.460 -0.087 0.000 1.011 135 Y HN 0.127 nan 8.280 nan 0.000 0.545 136 Q N 0.201 120.083 119.800 0.136 0.000 2.084 136 Q HA -0.192 4.152 4.340 0.007 0.000 0.202 136 Q C 1.245 177.337 176.000 0.153 0.000 0.978 136 Q CA 1.639 57.523 55.803 0.136 0.000 0.844 136 Q CB -0.569 28.170 28.738 0.002 0.000 0.898 136 Q HN 0.670 nan 8.270 nan 0.000 0.426 137 N N -0.781 117.973 118.700 0.091 0.000 2.353 137 N HA -0.033 4.711 4.740 0.007 0.000 0.185 137 N C -0.039 175.492 175.510 0.035 0.000 1.098 137 N CA -0.426 52.653 53.050 0.048 0.000 0.872 137 N CB 0.127 38.642 38.487 0.046 0.000 0.970 137 N HN 0.177 nan 8.380 nan 0.000 0.467 138 W N 2.832 124.042 121.300 -0.150 0.000 2.210 138 W HA 0.086 4.750 4.660 0.006 0.000 0.330 138 W C -0.604 175.820 176.519 -0.159 0.000 1.334 138 W CA -0.145 57.076 57.345 -0.208 0.000 1.227 138 W CB 0.585 29.861 29.460 -0.307 0.000 1.178 138 W HN -0.078 nan 8.180 nan 0.000 0.560 139 Q N 7.623 126.912 119.800 -0.851 0.000 2.357 139 Q HA 0.299 4.643 4.340 0.007 0.000 0.266 139 Q C -2.138 173.096 176.000 -1.277 0.000 1.021 139 Q CA -2.085 53.165 55.803 -0.920 0.000 0.784 139 Q CB 1.191 29.655 28.738 -0.455 0.000 1.243 139 Q HN 0.342 nan 8.270 nan 0.000 0.465 140 P HA 0.073 nan 4.420 nan 0.000 0.268 140 P C 0.036 176.948 177.300 -0.647 0.000 1.204 140 P CA 0.127 62.571 63.100 -1.093 0.000 0.768 140 P CB 0.889 32.058 31.700 -0.885 0.000 0.842 141 A N 3.073 125.496 122.820 -0.662 0.000 2.021 141 A HA 0.069 4.393 4.320 0.007 0.000 0.216 141 A C 0.148 177.353 177.584 -0.632 0.000 1.163 141 A CA 0.788 52.348 52.037 -0.796 0.000 0.676 141 A CB -0.194 18.011 19.000 -1.326 0.000 0.818 141 A HN 0.540 nan 8.150 nan 0.000 0.453 142 W N -2.205 119.034 121.300 -0.102 0.000 3.031 142 W HA 0.680 5.343 4.660 0.005 0.000 0.337 142 W C 0.107 176.557 176.519 -0.115 0.000 1.187 142 W CA -1.468 55.823 57.345 -0.090 0.000 1.166 142 W CB 0.881 30.303 29.460 -0.065 0.000 1.437 142 W HN 0.169 nan 8.180 nan 0.000 0.551 143 A N 2.737 125.641 122.820 0.140 0.000 2.448 143 A HA 0.454 4.778 4.320 0.007 0.000 0.239 143 A C -2.204 175.378 177.584 -0.003 0.000 1.080 143 A CA -0.687 51.371 52.037 0.034 0.000 0.779 143 A CB -0.812 18.205 19.000 0.028 0.000 1.026 143 A HN 0.207 nan 8.150 nan 0.000 0.499 144 P HA 0.312 nan 4.420 nan 0.000 0.268 144 P C 0.727 177.857 177.300 -0.282 0.000 1.205 144 P CA 1.623 64.514 63.100 -0.348 0.000 0.771 144 P CB 0.588 32.019 31.700 -0.449 0.000 0.858 145 G N 1.840 110.408 108.800 -0.386 0.000 2.198 145 G HA2 -0.245 3.719 3.960 0.007 0.000 0.257 145 G HA3 -0.245 3.719 3.960 0.007 0.000 0.257 145 G C 0.594 175.403 174.900 -0.152 0.000 1.042 145 G CA 0.629 45.638 45.100 -0.152 0.000 0.791 145 G HN 0.658 nan 8.290 nan 0.000 0.502 146 T N -4.697 109.720 114.554 -0.228 0.000 3.028 146 T HA 0.418 4.772 4.350 0.007 0.000 0.250 146 T C 0.601 175.093 174.700 -0.347 0.000 0.979 146 T CA 0.728 62.711 62.100 -0.196 0.000 1.004 146 T CB 0.588 69.383 68.868 -0.122 0.000 1.120 146 T HN 0.448 nan 8.240 nan 0.000 0.482 147 Q N 0.750 120.274 119.800 -0.459 0.000 2.347 147 Q HA 0.477 4.821 4.340 0.007 0.000 0.271 147 Q C -1.375 174.386 176.000 -0.397 0.000 1.064 147 Q CA -0.707 54.733 55.803 -0.604 0.000 0.800 147 Q CB 3.217 31.160 28.738 -1.325 0.000 1.304 147 Q HN 0.235 nan 8.270 nan 0.000 0.438 148 R N 2.305 122.629 120.500 -0.292 0.000 2.216 148 R HA 0.366 4.710 4.340 0.007 0.000 0.332 148 R C -1.283 175.023 176.300 0.010 0.000 1.056 148 R CA -0.413 55.629 56.100 -0.097 0.000 0.901 148 R CB 0.370 30.650 30.300 -0.032 0.000 1.039 148 R HN 0.427 nan 8.270 nan 0.000 0.456 149 L N 6.302 127.615 121.223 0.150 0.000 2.345 149 L HA 0.241 4.585 4.340 0.007 0.000 0.274 149 L C -1.261 175.674 176.870 0.109 0.000 0.999 149 L CA -0.760 54.197 54.840 0.194 0.000 0.849 149 L CB 0.885 43.156 42.059 0.353 0.000 1.220 149 L HN 0.568 nan 8.230 nan 0.000 0.422 150 Y N 4.709 124.911 120.300 -0.163 0.000 2.865 150 Y HA 0.291 4.846 4.550 0.008 0.000 0.338 150 Y C 0.107 175.829 175.900 -0.297 0.000 1.269 150 Y CA 1.031 58.821 58.100 -0.517 0.000 1.585 150 Y CB 0.285 38.515 38.460 -0.384 0.000 1.224 150 Y HN 0.781 nan 8.280 nan 0.000 0.554 151 A N 5.752 128.193 122.820 -0.631 0.000 2.465 151 A HA 0.313 4.637 4.320 0.007 0.000 0.292 151 A C -0.005 177.489 177.584 -0.151 0.000 1.041 151 A CA -0.910 51.013 52.037 -0.191 0.000 0.718 151 A CB 0.871 19.878 19.000 0.013 0.000 1.266 151 A HN 0.780 nan 8.150 nan 0.000 0.403 152 N N 1.140 119.793 118.700 -0.079 0.000 2.309 152 N HA -0.137 4.607 4.740 0.007 0.000 0.182 152 N C 1.962 177.510 175.510 0.064 0.000 1.018 152 N CA 1.777 54.820 53.050 -0.011 0.000 0.876 152 N CB -0.017 38.477 38.487 0.010 0.000 0.972 152 N HN 0.823 nan 8.380 nan 0.000 0.434 153 S N -0.926 114.836 115.700 0.102 0.000 2.481 153 S HA 0.041 4.515 4.470 0.007 0.000 0.231 153 S C 2.022 176.789 174.600 0.279 0.000 0.996 153 S CA 0.892 59.226 58.200 0.223 0.000 0.942 153 S CB 0.016 63.369 63.200 0.254 0.000 0.768 153 S HN 0.182 nan 8.310 nan 0.000 0.520 154 S N 1.080 116.885 115.700 0.175 0.000 2.324 154 S HA 0.254 4.728 4.470 0.007 0.000 0.210 154 S C 1.650 176.338 174.600 0.147 0.000 1.027 154 S CA 0.497 58.794 58.200 0.161 0.000 0.945 154 S CB -0.595 62.701 63.200 0.160 0.000 0.908 154 S HN 0.571 nan 8.310 nan 0.000 0.496 155 I N 1.260 121.912 120.570 0.136 0.000 2.493 155 I HA -0.010 4.164 4.170 0.007 0.000 0.254 155 I C 2.095 178.297 176.117 0.141 0.000 1.160 155 I CA 1.135 62.506 61.300 0.119 0.000 1.445 155 I CB -0.580 37.468 38.000 0.080 0.000 1.086 155 I HN 0.489 nan 8.210 nan 0.000 0.433 156 G N 0.965 109.812 108.800 0.078 0.000 2.418 156 G HA2 -0.287 3.677 3.960 0.007 0.000 0.217 156 G HA3 -0.287 3.677 3.960 0.007 0.000 0.217 156 G C 1.525 176.403 174.900 -0.037 0.000 1.158 156 G CA 0.744 45.834 45.100 -0.016 0.000 0.771 156 G HN 0.373 nan 8.290 nan 0.000 0.545 157 L N -0.153 121.099 121.223 0.048 0.000 2.093 157 L HA 0.141 4.485 4.340 0.007 0.000 0.208 157 L C 2.417 179.261 176.870 -0.043 0.000 1.085 157 L CA 1.464 56.280 54.840 -0.039 0.000 0.755 157 L CB -0.722 41.276 42.059 -0.101 0.000 0.904 157 L HN 0.246 nan 8.230 nan 0.000 0.435 158 F N 0.250 120.155 119.950 -0.076 0.000 2.126 158 F HA -0.060 4.471 4.527 0.008 0.000 0.299 158 F C 2.152 177.909 175.800 -0.072 0.000 1.096 158 F CA 1.671 59.629 58.000 -0.070 0.000 1.255 158 F CB -0.972 37.996 39.000 -0.052 0.000 0.997 158 F HN 0.118 nan 8.300 nan 0.000 0.479 159 G N 0.062 108.771 108.800 -0.151 0.000 2.514 159 G HA2 -0.316 3.648 3.960 0.007 0.000 0.217 159 G HA3 -0.316 3.648 3.960 0.007 0.000 0.217 159 G C 1.846 176.624 174.900 -0.204 0.000 1.198 159 G CA 1.219 46.216 45.100 -0.171 0.000 0.780 159 G HN 0.646 nan 8.290 nan 0.000 0.565 160 A N 0.165 122.815 122.820 -0.283 0.000 1.972 160 A HA 0.106 4.430 4.320 0.007 0.000 0.219 160 A C 2.456 179.878 177.584 -0.271 0.000 1.169 160 A CA 1.418 53.303 52.037 -0.253 0.000 0.635 160 A CB -0.313 18.506 19.000 -0.301 0.000 0.810 160 A HN 0.383 nan 8.150 nan 0.000 0.446 161 L N -1.303 119.724 121.223 -0.327 0.000 2.162 161 L HA -0.028 4.316 4.340 0.007 0.000 0.205 161 L C 2.973 179.564 176.870 -0.464 0.000 1.086 161 L CA 0.748 55.380 54.840 -0.347 0.000 0.778 161 L CB -0.501 41.402 42.059 -0.260 0.000 0.928 161 L HN 0.388 nan 8.230 nan 0.000 0.446 162 A N 0.309 122.783 122.820 -0.576 0.000 2.019 162 A HA -0.129 4.195 4.320 0.007 0.000 0.219 162 A C 2.036 179.383 177.584 -0.394 0.000 1.164 162 A CA 1.722 53.384 52.037 -0.626 0.000 0.644 162 A CB -0.671 17.780 19.000 -0.915 0.000 0.805 162 A HN 0.348 nan 8.150 nan 0.000 0.449 163 V N -4.292 115.456 119.914 -0.277 0.000 3.633 163 V HA 0.144 4.268 4.120 0.007 0.000 0.283 163 V C 1.520 177.518 176.094 -0.159 0.000 1.305 163 V CA 0.593 62.778 62.300 -0.191 0.000 1.153 163 V CB -0.330 31.414 31.823 -0.132 0.000 0.950 163 V HN 0.167 nan 8.190 nan 0.000 0.432 164 K N 1.833 122.124 120.400 -0.182 0.000 2.025 164 K HA 0.061 4.385 4.320 0.007 0.000 0.207 164 K C 0.111 176.678 176.600 -0.054 0.000 1.049 164 K CA 1.592 57.815 56.287 -0.106 0.000 0.933 164 K CB -1.836 30.625 32.500 -0.066 0.000 0.714 164 K HN 0.471 nan 8.250 nan 0.000 0.438 165 P HA -0.060 nan 4.420 nan 0.000 0.222 165 P C 1.291 178.573 177.300 -0.030 0.000 1.147 165 P CA 1.159 64.259 63.100 -0.000 0.000 0.790 165 P CB -0.021 31.695 31.700 0.027 0.000 0.780 166 S N -1.412 114.250 115.700 -0.063 0.000 2.383 166 S HA 0.042 4.516 4.470 0.007 0.000 0.227 166 S C 1.957 176.525 174.600 -0.054 0.000 1.026 166 S CA 1.199 59.361 58.200 -0.064 0.000 0.981 166 S CB -1.474 61.671 63.200 -0.092 0.000 0.818 166 S HN 0.279 nan 8.310 nan 0.000 0.472 167 G N 0.730 109.496 108.800 -0.056 0.000 2.195 167 G HA2 -0.214 3.750 3.960 0.007 0.000 0.246 167 G HA3 -0.214 3.750 3.960 0.007 0.000 0.246 167 G C 0.006 174.873 174.900 -0.054 0.000 0.984 167 G CA 0.259 45.330 45.100 -0.047 0.000 0.633 167 G HN 0.548 nan 8.290 nan 0.000 0.525 168 L N 1.770 122.951 121.223 -0.070 0.000 2.456 168 L HA 0.577 4.921 4.340 0.007 0.000 0.257 168 L C 1.606 178.434 176.870 -0.071 0.000 1.162 168 L CA -0.096 54.699 54.840 -0.075 0.000 0.808 168 L CB 1.065 43.064 42.059 -0.100 0.000 1.136 168 L HN 0.431 nan 8.230 nan 0.000 0.466 169 S N 0.185 115.851 115.700 -0.058 0.000 2.608 169 S HA 0.075 4.549 4.470 0.007 0.000 0.261 169 S C 0.808 175.391 174.600 -0.029 0.000 1.314 169 S CA -0.345 57.837 58.200 -0.029 0.000 0.992 169 S CB 0.440 63.631 63.200 -0.015 0.000 0.935 169 S HN 0.536 nan 8.310 nan 0.000 0.564 170 F N 1.103 120.977 119.950 -0.128 0.000 2.134 170 F HA -0.052 4.478 4.527 0.005 0.000 0.299 170 F C 2.541 178.249 175.800 -0.154 0.000 1.097 170 F CA 2.138 60.049 58.000 -0.148 0.000 1.264 170 F CB -0.434 38.482 39.000 -0.141 0.000 1.001 170 F HN 0.950 nan 8.300 nan 0.000 0.479 171 E N -0.441 119.771 120.200 0.019 0.000 2.051 171 E HA -0.257 4.097 4.350 0.007 0.000 0.192 171 E C 2.184 178.674 176.600 -0.184 0.000 0.991 171 E CA 1.397 57.756 56.400 -0.069 0.000 0.799 171 E CB -0.244 29.478 29.700 0.036 0.000 0.748 171 E HN 0.445 nan 8.360 nan 0.000 0.449 172 Q N 0.018 119.736 119.800 -0.137 0.000 2.084 172 Q HA -0.142 4.202 4.340 0.007 0.000 0.202 172 Q C 2.217 178.089 176.000 -0.213 0.000 0.978 172 Q CA 1.447 57.168 55.803 -0.138 0.000 0.844 172 Q CB -0.329 28.355 28.738 -0.089 0.000 0.898 172 Q HN 0.424 nan 8.270 nan 0.000 0.426 173 A N 0.722 123.380 122.820 -0.270 0.000 1.877 173 A HA -0.219 4.105 4.320 0.007 0.000 0.216 173 A C 2.126 179.443 177.584 -0.445 0.000 1.186 173 A CA 1.861 53.706 52.037 -0.320 0.000 0.620 173 A CB -0.511 18.290 19.000 -0.332 0.000 0.822 173 A HN 0.349 nan 8.150 nan 0.000 0.443 174 M N -0.460 118.743 119.600 -0.661 0.000 2.108 174 M HA -0.190 4.294 4.480 0.007 0.000 0.261 174 M C 2.178 177.942 176.300 -0.895 0.000 1.066 174 M CA 2.282 57.054 55.300 -0.880 0.000 1.107 174 M CB -0.532 31.401 32.600 -1.110 0.000 1.356 174 M HN 0.572 nan 8.290 nan 0.000 0.406 175 Q N -1.114 118.339 119.800 -0.577 0.000 2.016 175 Q HA -0.173 4.171 4.340 0.007 0.000 0.200 175 Q C 1.834 177.729 176.000 -0.175 0.000 0.978 175 Q CA 2.548 58.189 55.803 -0.270 0.000 0.833 175 Q CB -0.200 28.504 28.738 -0.057 0.000 0.895 175 Q HN 0.750 nan 8.270 nan 0.000 0.427 176 T N -2.329 112.122 114.554 -0.172 0.000 2.985 176 T HA -0.002 4.352 4.350 0.007 0.000 0.266 176 T C 1.540 176.174 174.700 -0.110 0.000 1.076 176 T CA 0.746 62.779 62.100 -0.111 0.000 1.135 176 T CB -0.035 68.776 68.868 -0.094 0.000 0.890 176 T HN 0.226 nan 8.240 nan 0.000 0.480 177 R N -0.104 120.299 120.500 -0.162 0.000 2.308 177 R HA 0.407 4.751 4.340 0.007 0.000 0.202 177 R C 1.426 177.679 176.300 -0.078 0.000 0.898 177 R CA 0.161 56.191 56.100 -0.116 0.000 1.046 177 R CB 0.455 30.675 30.300 -0.132 0.000 1.026 177 R HN 0.300 nan 8.270 nan 0.000 0.512 178 V N -1.091 118.750 119.914 -0.121 0.000 3.278 178 V HA 0.040 4.163 4.120 0.007 0.000 0.215 178 V C 1.345 177.522 176.094 0.139 0.000 1.287 178 V CA 0.330 62.629 62.300 -0.001 0.000 1.302 178 V CB -0.376 31.398 31.823 -0.081 0.000 1.228 178 V HN -0.049 nan 8.190 nan 0.000 0.523 179 F N 1.728 121.624 119.950 -0.091 0.000 2.025 179 F HA -0.204 4.329 4.527 0.010 0.000 0.297 179 F C 2.672 178.402 175.800 -0.117 0.000 1.132 179 F CA 1.864 59.772 58.000 -0.153 0.000 1.191 179 F CB -1.349 37.479 39.000 -0.285 0.000 0.963 179 F HN 0.194 nan 8.300 nan 0.000 0.481 180 Q N -0.163 119.695 119.800 0.096 0.000 2.030 180 Q HA -0.179 4.165 4.340 0.007 0.000 0.204 180 Q C -0.256 175.758 176.000 0.023 0.000 0.986 180 Q CA 2.055 57.867 55.803 0.016 0.000 0.843 180 Q CB -1.657 27.074 28.738 -0.011 0.000 0.904 180 Q HN 0.282 nan 8.270 nan 0.000 0.420 181 P HA -0.147 nan 4.420 nan 0.000 0.219 181 P C 0.550 177.883 177.300 0.055 0.000 1.146 181 P CA 1.206 64.326 63.100 0.033 0.000 0.808 181 P CB 0.074 31.793 31.700 0.031 0.000 0.779 182 L N -1.337 119.944 121.223 0.096 0.000 2.628 182 L HA 0.193 4.537 4.340 0.007 0.000 0.229 182 L C 0.433 177.353 176.870 0.084 0.000 1.137 182 L CA 0.007 54.919 54.840 0.121 0.000 0.909 182 L CB -0.472 41.729 42.059 0.237 0.000 1.137 182 L HN -0.065 nan 8.230 nan 0.000 0.470 183 K N 0.445 120.868 120.400 0.039 0.000 3.069 183 K HA -0.180 4.144 4.320 0.007 0.000 0.267 183 K C -0.075 176.506 176.600 -0.031 0.000 1.082 183 K CA 0.490 56.777 56.287 -0.001 0.000 0.782 183 K CB -1.881 30.624 32.500 0.008 0.000 1.230 183 K HN 0.351 nan 8.250 nan 0.000 0.488 184 L N 1.541 122.733 121.223 -0.052 0.000 2.384 184 L HA 0.101 4.445 4.340 0.007 0.000 0.258 184 L C 1.158 177.785 176.870 -0.405 0.000 1.266 184 L CA -0.329 54.403 54.840 -0.179 0.000 1.162 184 L CB -0.082 41.869 42.059 -0.180 0.000 1.375 184 L HN 0.157 nan 8.230 nan 0.000 0.420 185 N N 0.057 118.553 118.700 -0.340 0.000 2.412 185 N HA -0.014 4.730 4.740 0.007 0.000 0.184 185 N C 0.653 175.611 175.510 -0.918 0.000 1.101 185 N CA 0.646 53.374 53.050 -0.537 0.000 0.881 185 N CB 0.338 38.610 38.487 -0.359 0.000 0.969 185 N HN 0.538 nan 8.380 nan 0.000 0.459 186 H N -0.501 118.258 119.070 -0.517 0.000 2.587 186 H HA 0.275 4.835 4.556 0.007 0.000 0.245 186 H C -0.344 174.536 175.328 -0.747 0.000 1.238 186 H CA -0.050 55.725 56.048 -0.455 0.000 0.963 186 H CB 0.405 30.106 29.762 -0.102 0.000 1.904 186 H HN -0.138 nan 8.280 nan 0.000 0.584 187 T N 0.884 114.660 114.554 -1.296 0.000 2.848 187 T HA 0.351 4.705 4.350 0.007 0.000 0.285 187 T C -0.781 172.960 174.700 -1.600 0.000 0.995 187 T CA -0.521 60.810 62.100 -1.281 0.000 0.970 187 T CB 1.440 69.492 68.868 -1.360 0.000 0.976 187 T HN 0.264 nan 8.240 nan 0.000 0.441 188 W N 1.773 122.724 121.300 -0.583 0.000 3.127 188 W HA 0.565 5.229 4.660 0.006 0.000 0.330 188 W C 0.465 176.853 176.519 -0.217 0.000 1.187 188 W CA -0.866 56.279 57.345 -0.333 0.000 1.198 188 W CB 1.052 30.330 29.460 -0.303 0.000 1.408 188 W HN 0.483 nan 8.180 nan 0.000 0.529 189 I N 1.310 121.984 120.570 0.173 0.000 2.556 189 I HA -0.026 4.148 4.170 0.007 0.000 0.251 189 I C 0.473 176.604 176.117 0.024 0.000 1.105 189 I CA 0.744 62.095 61.300 0.085 0.000 1.436 189 I CB -0.069 38.005 38.000 0.122 0.000 1.139 189 I HN 0.292 nan 8.210 nan 0.000 0.438 190 N N 1.426 120.148 118.700 0.037 0.000 2.424 190 N HA 0.258 5.002 4.740 0.007 0.000 0.271 190 N C -0.821 174.587 175.510 -0.171 0.000 0.985 190 N CA -0.251 52.762 53.050 -0.063 0.000 0.921 190 N CB 2.621 41.079 38.487 -0.049 0.000 1.149 190 N HN -0.183 nan 8.380 nan 0.000 0.492 191 V N 4.711 124.435 119.914 -0.316 0.000 2.479 191 V HA 0.135 4.259 4.120 0.007 0.000 0.281 191 V C -1.533 174.251 176.094 -0.517 0.000 1.031 191 V CA -0.926 61.037 62.300 -0.562 0.000 1.038 191 V CB 0.298 31.704 31.823 -0.695 0.000 0.981 191 V HN 0.528 nan 8.190 nan 0.000 0.478 192 P HA 0.296 nan 4.420 nan 0.000 0.277 192 P C -2.330 174.743 177.300 -0.378 0.000 1.240 192 P CA -1.971 60.819 63.100 -0.518 0.000 0.798 192 P CB 0.755 32.046 31.700 -0.680 0.000 0.979 193 P HA -0.203 nan 4.420 nan 0.000 0.217 193 P C 1.408 178.619 177.300 -0.149 0.000 1.148 193 P CA 2.060 65.068 63.100 -0.153 0.000 0.834 193 P CB -0.440 31.198 31.700 -0.103 0.000 0.783 194 A N -0.381 122.331 122.820 -0.179 0.000 2.070 194 A HA -0.182 4.142 4.320 0.007 0.000 0.220 194 A C 2.036 179.543 177.584 -0.128 0.000 1.159 194 A CA 1.417 53.375 52.037 -0.133 0.000 0.656 194 A CB -0.709 18.217 19.000 -0.124 0.000 0.800 194 A HN 0.144 nan 8.150 nan 0.000 0.453 195 E N -1.025 119.045 120.200 -0.217 0.000 2.476 195 E HA 0.008 4.362 4.350 0.007 0.000 0.199 195 E C 1.355 177.881 176.600 -0.124 0.000 1.021 195 E CA 0.039 56.333 56.400 -0.176 0.000 0.907 195 E CB 0.139 29.640 29.700 -0.331 0.000 0.974 195 E HN 0.733 nan 8.360 nan 0.000 0.489 196 E N 1.587 121.721 120.200 -0.109 0.000 2.097 196 E HA -0.243 4.111 4.350 0.007 0.000 0.196 196 E C 1.961 178.569 176.600 0.014 0.000 1.000 196 E CA 1.916 58.300 56.400 -0.027 0.000 0.804 196 E CB -0.053 29.637 29.700 -0.018 0.000 0.740 196 E HN 0.205 nan 8.360 nan 0.000 0.454 197 K N 0.147 120.551 120.400 0.007 0.000 2.281 197 K HA -0.139 4.185 4.320 0.007 0.000 0.203 197 K C 1.251 177.869 176.600 0.030 0.000 1.046 197 K CA 1.540 57.843 56.287 0.027 0.000 0.938 197 K CB -0.001 32.512 32.500 0.022 0.000 0.737 197 K HN 0.018 nan 8.250 nan 0.000 0.458 198 N N -0.333 118.378 118.700 0.019 0.000 2.299 198 N HA -0.058 4.686 4.740 0.007 0.000 0.187 198 N C -0.643 174.890 175.510 0.039 0.000 1.099 198 N CA 0.115 53.177 53.050 0.019 0.000 0.867 198 N CB 0.132 38.626 38.487 0.010 0.000 0.974 198 N HN 0.177 nan 8.380 nan 0.000 0.477 199 Y N 3.025 123.237 120.300 -0.147 0.000 2.624 199 Y HA 0.362 4.916 4.550 0.007 0.000 0.354 199 Y C 0.278 176.059 175.900 -0.199 0.000 1.051 199 Y CA -1.729 56.236 58.100 -0.226 0.000 1.377 199 Y CB -0.695 37.565 38.460 -0.334 0.000 1.168 199 Y HN -0.044 nan 8.280 nan 0.000 0.525 200 A N 6.054 128.906 122.820 0.053 0.000 2.520 200 A HA 0.073 4.397 4.320 0.007 0.000 0.235 200 A C -0.460 177.136 177.584 0.020 0.000 1.065 200 A CA -0.236 51.816 52.037 0.024 0.000 0.764 200 A CB 0.075 19.055 19.000 -0.033 0.000 1.002 200 A HN 0.867 nan 8.150 nan 0.000 0.502 201 W N 0.713 122.028 121.300 0.026 0.000 2.261 201 W HA 0.482 5.147 4.660 0.007 0.000 0.323 201 W C 0.908 177.116 176.519 -0.518 0.000 1.243 201 W CA 0.459 57.623 57.345 -0.302 0.000 1.210 201 W CB 1.092 30.213 29.460 -0.565 0.000 1.149 201 W HN 0.937 nan 8.180 nan 0.000 0.562 202 G N 1.229 109.796 108.800 -0.388 0.000 2.451 202 G HA2 0.489 4.453 3.960 0.007 0.000 0.303 202 G HA3 0.489 4.453 3.960 0.007 0.000 0.303 202 G C -2.131 172.310 174.900 -0.765 0.000 1.166 202 G CA -0.520 44.048 45.100 -0.886 0.000 0.884 202 G HN 0.414 nan 8.290 nan 0.000 0.514 203 Y N -0.026 120.178 120.300 -0.160 0.000 2.332 203 Y HA 0.475 5.030 4.550 0.007 0.000 0.326 203 Y C 0.520 176.406 175.900 -0.025 0.000 0.978 203 Y CA -0.752 57.311 58.100 -0.061 0.000 1.205 203 Y CB 1.889 40.320 38.460 -0.048 0.000 1.131 203 Y HN 0.417 nan 8.280 nan 0.000 0.462 204 R N 2.488 123.037 120.500 0.083 0.000 2.360 204 R HA 0.302 4.646 4.340 0.007 0.000 0.318 204 R C -0.377 175.965 176.300 0.069 0.000 0.950 204 R CA -0.354 55.791 56.100 0.074 0.000 0.837 204 R CB 0.567 30.900 30.300 0.054 0.000 1.165 204 R HN 0.878 nan 8.270 nan 0.000 0.458 205 E N 2.502 122.740 120.200 0.064 0.000 2.360 205 E HA -0.255 4.099 4.350 0.007 0.000 0.238 205 E C 0.513 177.137 176.600 0.041 0.000 1.186 205 E CA 0.750 57.175 56.400 0.043 0.000 0.719 205 E CB -1.058 28.659 29.700 0.028 0.000 1.236 205 E HN 1.179 nan 8.360 nan 0.000 0.386 206 G N -0.107 108.734 108.800 0.068 0.000 2.168 206 G HA2 -0.386 3.577 3.960 0.007 0.000 0.263 206 G HA3 -0.386 3.577 3.960 0.007 0.000 0.263 206 G C 0.150 175.117 174.900 0.111 0.000 0.977 206 G CA 0.907 46.043 45.100 0.060 0.000 0.659 206 G HN 0.267 nan 8.290 nan 0.000 0.533 207 K N 0.501 120.967 120.400 0.110 0.000 2.159 207 K HA 0.668 4.992 4.320 0.007 0.000 0.266 207 K C 0.495 177.080 176.600 -0.025 0.000 0.975 207 K CA -0.059 56.252 56.287 0.040 0.000 0.865 207 K CB 1.644 34.133 32.500 -0.018 0.000 1.087 207 K HN 0.415 nan 8.250 nan 0.000 0.446 208 A N 2.621 125.326 122.820 -0.191 0.000 2.451 208 A HA 0.347 4.671 4.320 0.007 0.000 0.266 208 A C -0.106 177.272 177.584 -0.345 0.000 1.119 208 A CA -0.367 51.349 52.037 -0.535 0.000 0.786 208 A CB -0.259 18.203 19.000 -0.898 0.000 1.061 208 A HN 0.507 nan 8.150 nan 0.000 0.503 209 V N 1.210 121.036 119.914 -0.147 0.000 2.841 209 V HA 0.662 4.786 4.120 0.007 0.000 0.310 209 V C -0.720 175.496 176.094 0.204 0.000 1.090 209 V CA -0.783 61.547 62.300 0.049 0.000 0.930 209 V CB 1.233 33.082 31.823 0.043 0.000 1.014 209 V HN 0.930 nan 8.190 nan 0.000 0.425 210 H N 1.190 120.400 119.070 0.233 0.000 2.622 210 H HA 0.669 5.229 4.556 0.007 0.000 0.363 210 H C -0.376 175.033 175.328 0.135 0.000 1.151 210 H CA -1.009 55.107 56.048 0.114 0.000 1.184 210 H CB 2.350 32.057 29.762 -0.091 0.000 1.643 210 H HN 0.796 nan 8.280 nan 0.000 0.531 211 V N 2.176 122.255 119.914 0.275 0.000 2.788 211 V HA -0.033 4.090 4.120 0.007 0.000 0.307 211 V C -0.136 176.039 176.094 0.135 0.000 1.069 211 V CA 0.707 63.114 62.300 0.177 0.000 1.173 211 V CB 1.004 32.908 31.823 0.134 0.000 0.925 211 V HN 0.739 nan 8.190 nan 0.000 0.492 212 S N 7.593 123.354 115.700 0.102 0.000 2.426 212 S HA 0.423 4.897 4.470 0.007 0.000 0.236 212 S C -2.264 172.365 174.600 0.048 0.000 1.368 212 S CA -0.759 57.486 58.200 0.075 0.000 1.154 212 S CB 0.703 63.945 63.200 0.070 0.000 1.037 212 S HN 0.886 nan 8.310 nan 0.000 0.481 213 P HA 0.272 nan 4.420 nan 0.000 0.267 213 P C 0.399 177.702 177.300 0.004 0.000 1.205 213 P CA -0.045 63.065 63.100 0.017 0.000 0.765 213 P CB 0.674 32.378 31.700 0.007 0.000 0.828 214 G N 1.259 110.055 108.800 -0.007 0.000 2.671 214 G HA2 0.540 4.504 3.960 0.007 0.000 0.275 214 G HA3 0.540 4.504 3.960 0.007 0.000 0.275 214 G C -0.628 174.252 174.900 -0.033 0.000 1.368 214 G CA -0.597 44.490 45.100 -0.022 0.000 1.044 214 G HN 0.681 nan 8.290 nan 0.000 0.543 215 A N -0.883 121.910 122.820 -0.044 0.000 2.566 215 A HA 0.377 4.701 4.320 0.007 0.000 0.245 215 A C 1.202 178.759 177.584 -0.046 0.000 1.056 215 A CA 0.556 52.568 52.037 -0.042 0.000 0.757 215 A CB -0.800 18.174 19.000 -0.044 0.000 0.979 215 A HN 1.493 nan 8.150 nan 0.000 0.508 216 L N 0.844 122.031 121.223 -0.061 0.000 4.232 216 L HA -0.288 4.056 4.340 0.007 0.000 0.415 216 L C 0.567 177.374 176.870 -0.104 0.000 1.168 216 L CA 0.670 55.450 54.840 -0.100 0.000 0.966 216 L CB -1.733 40.294 42.059 -0.054 0.000 2.052 216 L HN 0.740 nan 8.230 nan 0.000 0.887 217 D N 0.440 120.797 120.400 -0.072 0.000 2.183 217 D HA -0.013 4.631 4.640 0.007 0.000 0.203 217 D C 2.099 178.361 176.300 -0.064 0.000 0.969 217 D CA 1.332 55.304 54.000 -0.047 0.000 0.842 217 D CB 0.142 40.932 40.800 -0.017 0.000 0.957 217 D HN 0.581 nan 8.370 nan 0.000 0.484 218 A N 1.182 123.945 122.820 -0.094 0.000 1.892 218 A HA -0.257 4.067 4.320 0.007 0.000 0.218 218 A C 2.089 179.566 177.584 -0.178 0.000 1.188 218 A CA 1.831 53.814 52.037 -0.089 0.000 0.631 218 A CB -0.541 18.413 19.000 -0.078 0.000 0.822 218 A HN 0.118 nan 8.150 nan 0.000 0.447 219 E N -0.558 119.376 120.200 -0.444 0.000 2.152 219 E HA 0.113 4.467 4.350 0.007 0.000 0.192 219 E C 2.042 178.545 176.600 -0.161 0.000 0.983 219 E CA 1.237 57.273 56.400 -0.608 0.000 0.818 219 E CB -0.251 28.993 29.700 -0.761 0.000 0.758 219 E HN 0.606 nan 8.360 nan 0.000 0.467 220 A N -0.588 122.179 122.820 -0.088 0.000 2.014 220 A HA 0.404 4.728 4.320 0.007 0.000 0.210 220 A C 1.636 179.247 177.584 0.044 0.000 1.188 220 A CA 0.885 52.921 52.037 -0.001 0.000 0.731 220 A CB 0.421 19.421 19.000 -0.001 0.000 0.858 220 A HN 0.251 nan 8.150 nan 0.000 0.464 221 G N -1.535 107.285 108.800 0.033 0.000 5.580 221 G HA2 0.379 4.343 3.960 0.007 0.000 0.197 221 G HA3 0.379 4.343 3.960 0.007 0.000 0.197 221 G C 0.550 175.471 174.900 0.035 0.000 0.741 221 G CA 0.605 45.739 45.100 0.057 0.000 0.692 221 G HN 0.734 nan 8.290 nan 0.000 0.300 222 G N 0.187 108.999 108.800 0.019 0.000 3.337 222 G HA2 0.394 4.358 3.960 0.007 0.000 0.246 222 G HA3 0.394 4.358 3.960 0.007 0.000 0.246 222 G C 0.263 175.147 174.900 -0.027 0.000 1.131 222 G CA -0.003 45.097 45.100 -0.001 0.000 0.773 222 G HN 0.339 nan 8.290 nan 0.000 0.544 223 V N 0.661 120.550 119.914 -0.041 0.000 2.546 223 V HA 0.402 4.526 4.120 0.007 0.000 0.284 223 V C -0.291 175.709 176.094 -0.158 0.000 1.050 223 V CA -0.442 61.779 62.300 -0.131 0.000 0.981 223 V CB 1.320 32.987 31.823 -0.261 0.000 0.990 223 V HN 0.142 nan 8.190 nan 0.000 0.474 224 K N 2.660 122.935 120.400 -0.209 0.000 2.292 224 K HA 0.783 5.107 4.320 0.007 0.000 0.257 224 K C -0.488 175.985 176.600 -0.211 0.000 0.940 224 K CA -0.145 56.012 56.287 -0.216 0.000 0.811 224 K CB 2.019 34.314 32.500 -0.342 0.000 1.120 224 K HN 0.698 nan 8.250 nan 0.000 0.428 225 S N 0.257 115.892 115.700 -0.109 0.000 2.625 225 S HA 0.644 5.117 4.470 0.007 0.000 0.271 225 S C -1.184 173.465 174.600 0.082 0.000 1.161 225 S CA -0.705 57.437 58.200 -0.098 0.000 0.820 225 S CB 1.051 64.164 63.200 -0.144 0.000 1.137 225 S HN 0.681 nan 8.310 nan 0.000 0.470 226 T N 0.013 114.609 114.554 0.070 0.000 2.936 226 T HA 0.536 4.890 4.350 0.007 0.000 0.282 226 T C 1.249 176.042 174.700 0.154 0.000 1.003 226 T CA -0.573 61.616 62.100 0.149 0.000 1.005 226 T CB 0.821 69.719 68.868 0.049 0.000 1.097 226 T HN 0.400 nan 8.240 nan 0.000 0.532 227 I N 0.756 121.430 120.570 0.172 0.000 2.286 227 I HA -0.074 4.100 4.170 0.007 0.000 0.248 227 I C 2.420 178.644 176.117 0.180 0.000 1.115 227 I CA 1.576 62.981 61.300 0.175 0.000 1.392 227 I CB -0.543 37.577 38.000 0.200 0.000 1.065 227 I HN 0.846 nan 8.210 nan 0.000 0.418 228 E N -0.106 120.093 120.200 -0.001 0.000 2.072 228 E HA -0.229 4.125 4.350 0.007 0.000 0.191 228 E C 1.703 178.373 176.600 0.117 0.000 0.985 228 E CA 1.450 57.848 56.400 -0.003 0.000 0.801 228 E CB -0.097 29.486 29.700 -0.195 0.000 0.750 228 E HN 0.483 nan 8.360 nan 0.000 0.452 229 D N -0.119 120.327 120.400 0.076 0.000 2.144 229 D HA -0.108 4.536 4.640 0.007 0.000 0.200 229 D C 1.808 178.225 176.300 0.194 0.000 0.978 229 D CA 0.824 54.874 54.000 0.082 0.000 0.833 229 D CB 0.022 40.799 40.800 -0.037 0.000 0.961 229 D HN 0.078 nan 8.370 nan 0.000 0.470 230 M N 0.378 120.107 119.600 0.216 0.000 2.159 230 M HA -0.020 4.464 4.480 0.007 0.000 0.263 230 M C 2.231 178.712 176.300 0.301 0.000 1.063 230 M CA 0.767 56.254 55.300 0.311 0.000 1.110 230 M CB -1.135 31.623 32.600 0.263 0.000 1.374 230 M HN -0.014 nan 8.290 nan 0.000 0.411 231 A N -0.054 122.917 122.820 0.252 0.000 1.902 231 A HA -0.188 4.136 4.320 0.007 0.000 0.217 231 A C 2.382 180.035 177.584 0.114 0.000 1.181 231 A CA 1.874 54.016 52.037 0.175 0.000 0.623 231 A CB -0.708 18.419 19.000 0.211 0.000 0.818 231 A HN 0.478 nan 8.150 nan 0.000 0.443 232 R N -1.323 119.271 120.500 0.157 0.000 2.096 232 R HA -0.174 4.170 4.340 0.007 0.000 0.235 232 R C 2.145 178.538 176.300 0.155 0.000 1.127 232 R CA 1.581 57.754 56.100 0.121 0.000 0.968 232 R CB -0.396 29.983 30.300 0.132 0.000 0.861 232 R HN 0.830 nan 8.270 nan 0.000 0.440 233 W N 0.508 121.826 121.300 0.030 0.000 2.355 233 W HA -0.192 4.471 4.660 0.005 0.000 0.309 233 W C 1.473 177.933 176.519 -0.098 0.000 1.206 233 W CA 1.267 58.620 57.345 0.014 0.000 1.284 233 W CB -0.158 29.362 29.460 0.099 0.000 1.145 233 W HN -0.023 nan 8.180 nan 0.000 0.502 234 V N 1.639 121.469 119.914 -0.141 0.000 2.287 234 V HA -0.371 3.753 4.120 0.007 0.000 0.248 234 V C 2.466 178.227 176.094 -0.555 0.000 1.053 234 V CA 2.438 64.463 62.300 -0.459 0.000 1.027 234 V CB -1.183 30.513 31.823 -0.211 0.000 0.646 234 V HN 0.256 nan 8.190 nan 0.000 0.447 235 Q N -0.134 119.488 119.800 -0.297 0.000 2.062 235 Q HA -0.244 4.100 4.340 0.007 0.000 0.209 235 Q C 2.491 178.296 176.000 -0.325 0.000 0.996 235 Q CA 2.272 57.915 55.803 -0.266 0.000 0.859 235 Q CB -0.397 28.256 28.738 -0.141 0.000 0.920 235 Q HN 0.618 nan 8.270 nan 0.000 0.415 236 S N 0.893 116.417 115.700 -0.294 0.000 2.359 236 S HA -0.145 4.329 4.470 0.007 0.000 0.224 236 S C 1.575 175.909 174.600 -0.444 0.000 1.035 236 S CA 1.244 59.271 58.200 -0.289 0.000 1.018 236 S CB -0.321 62.760 63.200 -0.199 0.000 0.876 236 S HN 0.372 nan 8.310 nan 0.000 0.448 237 N N 0.991 119.259 118.700 -0.720 0.000 2.331 237 N HA 0.065 4.809 4.740 0.007 0.000 0.180 237 N C 1.610 176.649 175.510 -0.785 0.000 1.019 237 N CA 0.644 53.188 53.050 -0.843 0.000 0.881 237 N CB -0.182 37.577 38.487 -1.212 0.000 0.972 237 N HN 0.343 nan 8.380 nan 0.000 0.435 238 L N 0.531 121.285 121.223 -0.782 0.000 2.109 238 L HA -0.021 4.323 4.340 0.007 0.000 0.207 238 L C 0.643 177.338 176.870 -0.292 0.000 1.086 238 L CA 1.097 55.634 54.840 -0.505 0.000 0.760 238 L CB 0.107 41.906 42.059 -0.433 0.000 0.910 238 L HN -0.080 nan 8.230 nan 0.000 0.437 239 K N -0.192 120.046 120.400 -0.270 0.000 2.842 239 K HA 0.216 4.540 4.320 0.007 0.000 0.176 239 K C -1.963 174.541 176.600 -0.161 0.000 1.080 239 K CA -1.162 55.016 56.287 -0.182 0.000 0.954 239 K CB 1.386 33.795 32.500 -0.150 0.000 1.203 239 K HN -0.096 nan 8.250 nan 0.000 0.611 240 P HA -0.113 nan 4.420 nan 0.000 0.223 240 P C 1.010 178.260 177.300 -0.083 0.000 1.151 240 P CA 0.799 63.825 63.100 -0.124 0.000 0.787 240 P CB 0.327 31.958 31.700 -0.115 0.000 0.788 241 L N -0.307 120.870 121.223 -0.077 0.000 2.478 241 L HA 0.010 4.354 4.340 0.007 0.000 0.223 241 L C 1.507 178.345 176.870 -0.053 0.000 1.140 241 L CA 0.802 55.608 54.840 -0.057 0.000 0.842 241 L CB -0.631 41.396 42.059 -0.054 0.000 0.953 241 L HN -0.139 nan 8.230 nan 0.000 0.452 242 D N 0.174 120.537 120.400 -0.063 0.000 2.340 242 D HA 0.154 4.798 4.640 0.007 0.000 0.220 242 D C 0.716 176.989 176.300 -0.044 0.000 1.039 242 D CA 0.462 54.430 54.000 -0.054 0.000 0.866 242 D CB 0.363 41.125 40.800 -0.064 0.000 0.913 242 D HN 0.256 nan 8.370 nan 0.000 0.523 243 I N 1.535 122.079 120.570 -0.043 0.000 2.395 243 I HA 0.012 4.186 4.170 0.007 0.000 0.289 243 I C 1.427 177.533 176.117 -0.019 0.000 1.023 243 I CA -0.535 60.748 61.300 -0.028 0.000 1.350 243 I CB 1.086 39.070 38.000 -0.027 0.000 1.409 243 I HN -0.276 nan 8.210 nan 0.000 0.507 244 N N 3.722 122.415 118.700 -0.012 0.000 2.058 244 N HA -0.123 4.621 4.740 0.007 0.000 0.191 244 N C 0.123 175.628 175.510 -0.008 0.000 1.037 244 N CA 1.240 54.284 53.050 -0.010 0.000 0.848 244 N CB -0.155 38.328 38.487 -0.007 0.000 1.021 244 N HN 0.538 nan 8.380 nan 0.000 0.422 245 E N 1.174 121.372 120.200 -0.003 0.000 2.257 245 E HA 0.080 4.434 4.350 0.007 0.000 0.278 245 E C 0.877 177.476 176.600 -0.002 0.000 1.049 245 E CA 0.052 56.451 56.400 -0.002 0.000 0.876 245 E CB 0.757 30.458 29.700 0.002 0.000 1.035 245 E HN 0.204 nan 8.360 nan 0.000 0.419 246 K N 1.412 121.809 120.400 -0.004 0.000 2.032 246 K HA -0.182 4.142 4.320 0.007 0.000 0.209 246 K C 1.938 178.537 176.600 -0.000 0.000 1.048 246 K CA 1.902 58.186 56.287 -0.004 0.000 0.927 246 K CB -0.319 32.178 32.500 -0.005 0.000 0.712 246 K HN 0.624 nan 8.250 nan 0.000 0.441 247 T N 0.523 115.078 114.554 0.002 0.000 2.821 247 T HA -0.098 4.255 4.350 0.007 0.000 0.267 247 T C 1.929 176.639 174.700 0.016 0.000 1.046 247 T CA 0.730 62.834 62.100 0.007 0.000 1.139 247 T CB -0.307 68.562 68.868 0.001 0.000 0.871 247 T HN 0.042 nan 8.240 nan 0.000 0.454 248 L N 1.386 122.619 121.223 0.017 0.000 2.079 248 L HA -0.013 4.331 4.340 0.007 0.000 0.210 248 L C 2.758 179.645 176.870 0.027 0.000 1.081 248 L CA 1.872 56.732 54.840 0.033 0.000 0.752 248 L CB -1.166 40.917 42.059 0.039 0.000 0.896 248 L HN 0.433 nan 8.230 nan 0.000 0.433 249 Q N -1.021 118.784 119.800 0.008 0.000 2.020 249 Q HA -0.281 4.063 4.340 0.007 0.000 0.202 249 Q C 2.200 178.198 176.000 -0.004 0.000 0.982 249 Q CA 2.176 57.974 55.803 -0.008 0.000 0.838 249 Q CB -0.093 28.636 28.738 -0.015 0.000 0.899 249 Q HN 0.656 nan 8.270 nan 0.000 0.423 250 Q N -0.480 119.324 119.800 0.007 0.000 2.030 250 Q HA -0.152 4.191 4.340 0.007 0.000 0.204 250 Q C 2.075 178.097 176.000 0.037 0.000 0.986 250 Q CA 1.570 57.383 55.803 0.016 0.000 0.843 250 Q CB -0.533 28.215 28.738 0.018 0.000 0.904 250 Q HN 0.589 nan 8.270 nan 0.000 0.420 251 G N 0.770 109.600 108.800 0.050 0.000 2.469 251 G HA2 -0.286 3.678 3.960 0.007 0.000 0.219 251 G HA3 -0.286 3.678 3.960 0.007 0.000 0.219 251 G C 1.380 176.343 174.900 0.105 0.000 1.150 251 G CA 1.153 46.303 45.100 0.083 0.000 0.763 251 G HN 0.250 nan 8.290 nan 0.000 0.561 252 I N 0.191 120.803 120.570 0.070 0.000 2.127 252 I HA -0.234 3.940 4.170 0.007 0.000 0.241 252 I C 3.064 179.209 176.117 0.047 0.000 1.075 252 I CA 1.531 62.859 61.300 0.048 0.000 1.334 252 I CB -0.305 37.661 38.000 -0.057 0.000 1.040 252 I HN 0.207 nan 8.210 nan 0.000 0.405 253 Q N 0.187 119.997 119.800 0.016 0.000 2.096 253 Q HA -0.211 4.133 4.340 0.007 0.000 0.204 253 Q C 2.366 178.393 176.000 0.045 0.000 0.982 253 Q CA 1.565 57.371 55.803 0.005 0.000 0.850 253 Q CB -0.215 28.515 28.738 -0.013 0.000 0.901 253 Q HN 0.518 nan 8.270 nan 0.000 0.422 254 L N -0.151 121.123 121.223 0.085 0.000 2.083 254 L HA -0.176 4.168 4.340 0.007 0.000 0.209 254 L C 2.458 179.471 176.870 0.239 0.000 1.083 254 L CA 0.879 55.808 54.840 0.148 0.000 0.752 254 L CB -0.608 41.544 42.059 0.156 0.000 0.899 254 L HN 0.226 nan 8.230 nan 0.000 0.433 255 A N -0.487 122.474 122.820 0.236 0.000 2.019 255 A HA -0.204 4.120 4.320 0.007 0.000 0.219 255 A C 2.030 179.831 177.584 0.363 0.000 1.164 255 A CA 1.306 53.539 52.037 0.326 0.000 0.644 255 A CB -0.317 18.914 19.000 0.385 0.000 0.805 255 A HN 0.522 nan 8.150 nan 0.000 0.449 256 Q N 0.289 120.215 119.800 0.211 0.000 2.246 256 Q HA 0.191 4.535 4.340 0.007 0.000 0.202 256 Q C -0.144 175.870 176.000 0.024 0.000 0.883 256 Q CA -0.332 55.532 55.803 0.102 0.000 0.952 256 Q CB 0.361 29.073 28.738 -0.042 0.000 1.078 256 Q HN 0.498 nan 8.270 nan 0.000 0.493 257 S N 1.043 116.749 115.700 0.011 0.000 2.593 257 S HA 0.248 4.722 4.470 0.007 0.000 0.269 257 S C 0.103 174.524 174.600 -0.299 0.000 1.334 257 S CA -0.297 57.765 58.200 -0.230 0.000 1.015 257 S CB 0.632 63.577 63.200 -0.425 0.000 0.912 257 S HN 0.250 nan 8.310 nan 0.000 0.541 258 R N 1.365 121.635 120.500 -0.384 0.000 2.215 258 R HA 0.260 4.604 4.340 0.007 0.000 0.337 258 R C -0.414 175.693 176.300 -0.323 0.000 1.010 258 R CA -0.177 55.803 56.100 -0.201 0.000 0.871 258 R CB 0.350 30.513 30.300 -0.227 0.000 1.134 258 R HN 0.692 nan 8.270 nan 0.000 0.477 259 Y N 0.503 120.776 120.300 -0.046 0.000 2.436 259 Y HA 0.118 4.671 4.550 0.006 0.000 0.288 259 Y C 0.189 175.740 175.900 -0.581 0.000 1.112 259 Y CA 0.325 58.208 58.100 -0.362 0.000 1.220 259 Y CB 0.501 38.714 38.460 -0.413 0.000 1.073 259 Y HN 0.440 nan 8.280 nan 0.000 0.552 260 W N -0.179 121.291 121.300 0.283 0.000 3.127 260 W HA 0.542 5.205 4.660 0.005 0.000 0.330 260 W C -0.876 175.755 176.519 0.187 0.000 1.187 260 W CA -0.923 56.545 57.345 0.206 0.000 1.198 260 W CB 1.165 30.729 29.460 0.173 0.000 1.408 260 W HN -0.462 nan 8.180 nan 0.000 0.529 261 Q N 1.481 121.479 119.800 0.330 0.000 2.353 261 Q HA 0.628 4.972 4.340 0.007 0.000 0.268 261 Q C -1.195 174.831 176.000 0.044 0.000 1.045 261 Q CA -0.468 55.364 55.803 0.050 0.000 0.811 261 Q CB 2.516 31.210 28.738 -0.074 0.000 1.305 261 Q HN 0.470 nan 8.270 nan 0.000 0.447 262 T N 2.243 116.774 114.554 -0.039 0.000 3.050 262 T HA 0.572 4.926 4.350 0.007 0.000 0.310 262 T C 0.272 174.929 174.700 -0.072 0.000 0.978 262 T CA 0.717 62.799 62.100 -0.029 0.000 1.013 262 T CB 0.563 69.435 68.868 0.006 0.000 1.000 262 T HN 0.980 nan 8.240 nan 0.000 0.447 263 G N 5.524 114.278 108.800 -0.076 0.000 2.591 263 G HA2 -0.297 3.667 3.960 0.007 0.000 0.298 263 G HA3 -0.297 3.667 3.960 0.007 0.000 0.298 263 G C 0.265 175.085 174.900 -0.133 0.000 1.195 263 G CA 0.822 45.874 45.100 -0.080 0.000 0.989 263 G HN 0.752 nan 8.290 nan 0.000 0.551 264 D N 0.724 121.057 120.400 -0.111 0.000 2.339 264 D HA 0.279 4.923 4.640 0.007 0.000 0.217 264 D C 1.278 177.474 176.300 -0.175 0.000 1.050 264 D CA 0.293 54.217 54.000 -0.126 0.000 0.856 264 D CB 0.222 40.988 40.800 -0.056 0.000 0.922 264 D HN 0.381 nan 8.370 nan 0.000 0.518 265 M N 1.029 120.536 119.600 -0.155 0.000 2.233 265 M HA 0.286 4.770 4.480 0.007 0.000 0.355 265 M C -1.339 174.857 176.300 -0.173 0.000 1.191 265 M CA -0.419 54.857 55.300 -0.039 0.000 1.101 265 M CB 0.792 33.443 32.600 0.085 0.000 1.592 265 M HN -0.100 nan 8.290 nan 0.000 0.461 266 Y N 2.180 122.593 120.300 0.188 0.000 2.364 266 Y HA 0.338 4.892 4.550 0.006 0.000 0.340 266 Y C -0.175 175.886 175.900 0.269 0.000 0.975 266 Y CA -0.773 57.449 58.100 0.204 0.000 1.089 266 Y CB 1.407 39.952 38.460 0.142 0.000 1.192 266 Y HN 0.538 nan 8.280 nan 0.000 0.454 267 Q N 2.143 122.225 119.800 0.470 0.000 2.294 267 Q HA 0.533 4.877 4.340 0.007 0.000 0.257 267 Q C 0.037 176.328 176.000 0.485 0.000 0.955 267 Q CA -0.176 55.905 55.803 0.463 0.000 0.936 267 Q CB 1.095 30.121 28.738 0.479 0.000 1.188 267 Q HN 0.891 nan 8.270 nan 0.000 0.420 268 G N 2.784 111.842 108.800 0.430 0.000 2.606 268 G HA2 0.462 4.426 3.960 0.007 0.000 0.262 268 G HA3 0.462 4.426 3.960 0.007 0.000 0.262 268 G C -0.878 174.192 174.900 0.284 0.000 1.394 268 G CA -0.877 44.495 45.100 0.453 0.000 1.044 268 G HN 0.622 nan 8.290 nan 0.000 0.553 269 L N 1.243 122.611 121.223 0.241 0.000 2.302 269 L HA 0.425 4.769 4.340 0.007 0.000 0.285 269 L C 1.452 178.376 176.870 0.091 0.000 1.090 269 L CA 0.516 55.379 54.840 0.039 0.000 0.866 269 L CB 0.249 42.322 42.059 0.025 0.000 1.244 269 L HN 1.042 nan 8.230 nan 0.000 0.435 270 G N 2.045 110.863 108.800 0.031 0.000 3.444 270 G HA2 -0.302 3.662 3.960 0.007 0.000 0.222 270 G HA3 -0.302 3.662 3.960 0.007 0.000 0.222 270 G C 0.005 174.942 174.900 0.061 0.000 1.358 270 G CA -0.209 44.900 45.100 0.015 0.000 0.880 270 G HN 0.513 nan 8.290 nan 0.000 0.555 271 W N 2.326 123.747 121.300 0.203 0.000 2.137 271 W HA 0.582 5.245 4.660 0.005 0.000 0.344 271 W C 0.745 177.406 176.519 0.236 0.000 1.286 271 W CA -0.188 57.274 57.345 0.195 0.000 1.240 271 W CB 0.439 29.984 29.460 0.140 0.000 1.141 271 W HN 0.312 nan 8.180 nan 0.000 0.579 272 E N 1.775 122.324 120.200 0.582 0.000 2.238 272 E HA 0.546 4.900 4.350 0.007 0.000 0.267 272 E C -0.854 176.045 176.600 0.497 0.000 0.887 272 E CA -1.099 55.612 56.400 0.519 0.000 0.769 272 E CB 1.759 31.768 29.700 0.516 0.000 1.187 272 E HN 0.174 nan 8.360 nan 0.000 0.416 273 M N 2.001 121.836 119.600 0.393 0.000 2.572 273 M HA 0.507 4.991 4.480 0.007 0.000 0.299 273 M C -1.426 175.093 176.300 0.365 0.000 1.205 273 M CA -0.439 55.031 55.300 0.282 0.000 0.876 273 M CB 1.623 34.319 32.600 0.160 0.000 1.728 273 M HN 0.313 nan 8.290 nan 0.000 0.458 274 L N -0.083 121.328 121.223 0.313 0.000 2.376 274 L HA 0.561 4.905 4.340 0.007 0.000 0.258 274 L C -0.752 176.304 176.870 0.310 0.000 1.013 274 L CA -0.740 54.300 54.840 0.332 0.000 0.822 274 L CB 1.674 43.846 42.059 0.190 0.000 1.388 274 L HN 0.536 nan 8.230 nan 0.000 0.413 275 D N 0.754 121.331 120.400 0.295 0.000 2.424 275 D HA -0.013 4.631 4.640 0.007 0.000 0.244 275 D C -0.992 175.475 176.300 0.278 0.000 1.134 275 D CA 0.241 54.378 54.000 0.228 0.000 0.881 275 D CB 1.136 42.040 40.800 0.173 0.000 1.191 275 D HN 0.371 nan 8.370 nan 0.000 0.445 276 W N 4.562 125.916 121.300 0.090 0.000 2.391 276 W HA 0.286 4.950 4.660 0.007 0.000 0.311 276 W C -2.401 174.165 176.519 0.078 0.000 1.087 276 W CA -1.803 55.609 57.345 0.112 0.000 1.209 276 W CB 1.411 30.950 29.460 0.132 0.000 1.273 276 W HN 0.234 nan 8.180 nan 0.000 0.482 277 P HA 0.321 nan 4.420 nan 0.000 0.279 277 P C -0.621 176.419 177.300 -0.432 0.000 1.252 277 P CA -0.213 62.173 63.100 -1.191 0.000 0.811 277 P CB 1.747 32.784 31.700 -1.106 0.000 1.035 278 V N -1.828 117.893 119.914 -0.321 0.000 3.103 278 V HA 0.635 4.759 4.120 0.007 0.000 0.318 278 V C -0.284 175.618 176.094 -0.320 0.000 1.114 278 V CA -1.088 61.106 62.300 -0.176 0.000 1.020 278 V CB 1.640 33.398 31.823 -0.110 0.000 1.085 278 V HN 0.542 nan 8.190 nan 0.000 0.446 279 N N 2.289 120.783 118.700 -0.342 0.000 2.439 279 N HA 0.460 5.203 4.740 0.007 0.000 0.249 279 N C -1.480 173.665 175.510 -0.607 0.000 1.003 279 N CA -2.362 50.425 53.050 -0.439 0.000 0.942 279 N CB 1.512 39.832 38.487 -0.278 0.000 1.115 279 N HN 0.419 nan 8.380 nan 0.000 0.505 280 P HA -0.209 nan 4.420 nan 0.000 0.218 280 P C 0.568 177.553 177.300 -0.524 0.000 1.154 280 P CA 1.276 63.760 63.100 -1.026 0.000 0.872 280 P CB 0.343 31.150 31.700 -1.488 0.000 0.790 281 D N -0.985 119.171 120.400 -0.407 0.000 2.263 281 D HA -0.105 4.539 4.640 0.007 0.000 0.208 281 D C 2.090 178.273 176.300 -0.194 0.000 0.971 281 D CA 0.942 54.795 54.000 -0.245 0.000 0.867 281 D CB -0.108 40.576 40.800 -0.194 0.000 0.929 281 D HN 0.121 nan 8.370 nan 0.000 0.492 282 S N -0.033 115.534 115.700 -0.223 0.000 2.383 282 S HA -0.090 4.384 4.470 0.007 0.000 0.227 282 S C 2.156 176.680 174.600 -0.127 0.000 1.026 282 S CA 0.683 58.786 58.200 -0.161 0.000 0.981 282 S CB -0.044 63.056 63.200 -0.167 0.000 0.818 282 S HN 0.335 nan 8.310 nan 0.000 0.472 283 I N -0.428 120.034 120.570 -0.180 0.000 2.296 283 I HA 0.029 4.203 4.170 0.007 0.000 0.242 283 I C 2.129 178.232 176.117 -0.024 0.000 1.087 283 I CA 0.870 62.123 61.300 -0.077 0.000 1.393 283 I CB -0.890 37.015 38.000 -0.159 0.000 1.093 283 I HN 0.172 nan 8.210 nan 0.000 0.421 284 I N 2.160 122.673 120.570 -0.095 0.000 2.236 284 I HA -0.294 3.880 4.170 0.007 0.000 0.249 284 I C 1.089 177.175 176.117 -0.051 0.000 1.102 284 I CA 1.593 62.850 61.300 -0.072 0.000 1.365 284 I CB -0.573 37.363 38.000 -0.107 0.000 1.051 284 I HN 0.386 nan 8.210 nan 0.000 0.420 285 N N 1.082 119.748 118.700 -0.056 0.000 2.451 285 N HA 0.163 4.907 4.740 0.007 0.000 0.264 285 N C 0.604 176.100 175.510 -0.023 0.000 1.167 285 N CA 0.272 53.297 53.050 -0.042 0.000 0.898 285 N CB 0.880 39.337 38.487 -0.050 0.000 1.176 285 N HN 0.289 nan 8.380 nan 0.000 0.507 286 G N -0.315 108.487 108.800 0.003 0.000 4.716 286 G HA2 0.228 4.192 3.960 0.007 0.000 0.282 286 G HA3 0.228 4.192 3.960 0.007 0.000 0.282 286 G C 0.591 175.514 174.900 0.038 0.000 1.173 286 G CA -0.314 44.806 45.100 0.034 0.000 0.913 286 G HN 0.233 nan 8.290 nan 0.000 0.566 287 S N -1.933 113.760 115.700 -0.012 0.000 2.462 287 S HA 0.153 4.627 4.470 0.007 0.000 0.269 287 S C 0.241 174.790 174.600 -0.086 0.000 1.005 287 S CA -0.186 57.984 58.200 -0.051 0.000 1.260 287 S CB 0.307 63.485 63.200 -0.037 0.000 0.990 287 S HN 0.210 nan 8.310 nan 0.000 0.477 288 D N 2.180 122.541 120.400 -0.064 0.000 2.307 288 D HA 0.040 4.684 4.640 0.007 0.000 0.234 288 D C 0.356 176.614 176.300 -0.069 0.000 1.308 288 D CA 0.334 54.297 54.000 -0.061 0.000 0.886 288 D CB 0.327 41.103 40.800 -0.041 0.000 1.202 288 D HN 0.113 nan 8.370 nan 0.000 0.479 289 N N 0.491 119.160 118.700 -0.052 0.000 2.430 289 N HA -0.188 4.556 4.740 0.007 0.000 0.186 289 N C 1.139 176.631 175.510 -0.031 0.000 1.032 289 N CA 1.104 54.129 53.050 -0.042 0.000 0.893 289 N CB 0.003 38.477 38.487 -0.021 0.000 0.957 289 N HN 0.436 nan 8.380 nan 0.000 0.442 290 K N -1.023 119.360 120.400 -0.028 0.000 2.438 290 K HA 0.308 4.632 4.320 0.007 0.000 0.206 290 K C 1.253 177.842 176.600 -0.019 0.000 1.081 290 K CA 0.124 56.402 56.287 -0.015 0.000 1.053 290 K CB 0.240 32.736 32.500 -0.006 0.000 0.908 290 K HN -0.012 nan 8.250 nan 0.000 0.556 291 I N 0.666 121.216 120.570 -0.033 0.000 2.726 291 I HA 0.154 4.328 4.170 0.007 0.000 0.243 291 I C 2.240 178.332 176.117 -0.041 0.000 1.082 291 I CA 0.688 61.969 61.300 -0.031 0.000 1.447 291 I CB -0.253 37.729 38.000 -0.029 0.000 1.250 291 I HN 0.204 nan 8.210 nan 0.000 0.453 292 A N 0.938 123.708 122.820 -0.082 0.000 2.168 292 A HA 0.119 4.443 4.320 0.007 0.000 0.215 292 A C 1.720 179.202 177.584 -0.170 0.000 1.152 292 A CA 0.885 52.838 52.037 -0.141 0.000 0.716 292 A CB -0.578 18.275 19.000 -0.245 0.000 0.794 292 A HN 0.443 nan 8.150 nan 0.000 0.465 293 L N -0.433 120.726 121.223 -0.107 0.000 3.062 293 L HA 0.457 4.801 4.340 0.007 0.000 0.255 293 L C 0.459 177.344 176.870 0.024 0.000 1.274 293 L CA -0.311 54.506 54.840 -0.038 0.000 1.047 293 L CB 0.077 42.110 42.059 -0.044 0.000 1.402 293 L HN 0.273 nan 8.230 nan 0.000 0.550 294 A N 0.463 123.297 122.820 0.024 0.000 2.320 294 A HA 0.837 5.161 4.320 0.007 0.000 0.334 294 A C 0.189 177.809 177.584 0.059 0.000 1.147 294 A CA -0.392 51.670 52.037 0.041 0.000 0.820 294 A CB 1.089 20.099 19.000 0.017 0.000 1.218 294 A HN 0.240 nan 8.150 nan 0.000 0.482 295 A N 2.104 124.974 122.820 0.083 0.000 2.454 295 A HA 0.583 4.907 4.320 0.007 0.000 0.260 295 A C 0.224 177.763 177.584 -0.075 0.000 1.106 295 A CA -0.098 51.963 52.037 0.040 0.000 0.780 295 A CB 0.043 19.142 19.000 0.165 0.000 1.044 295 A HN 0.686 nan 8.150 nan 0.000 0.498 296 R N 2.759 123.165 120.500 -0.157 0.000 2.538 296 R HA 0.380 4.724 4.340 0.007 0.000 0.292 296 R C -3.200 172.964 176.300 -0.228 0.000 1.008 296 R CA -1.897 54.116 56.100 -0.145 0.000 0.896 296 R CB 1.975 32.235 30.300 -0.068 0.000 1.187 296 R HN 0.414 nan 8.270 nan 0.000 0.440 297 P HA 0.028 nan 4.420 nan 0.000 0.268 297 P C -0.218 177.010 177.300 -0.121 0.000 1.204 297 P CA -0.264 62.711 63.100 -0.207 0.000 0.768 297 P CB 0.655 32.267 31.700 -0.147 0.000 0.842 298 V N 0.298 120.147 119.914 -0.108 0.000 2.815 298 V HA 0.667 4.791 4.120 0.007 0.000 0.314 298 V C -0.180 176.003 176.094 0.149 0.000 1.064 298 V CA -1.336 60.981 62.300 0.029 0.000 0.952 298 V CB 1.711 33.537 31.823 0.004 0.000 1.020 298 V HN 0.466 nan 8.190 nan 0.000 0.439 299 K N 2.728 123.258 120.400 0.217 0.000 2.185 299 K HA 0.853 5.177 4.320 0.007 0.000 0.269 299 K C -0.072 176.750 176.600 0.370 0.000 0.987 299 K CA -0.203 56.230 56.287 0.244 0.000 0.865 299 K CB 1.678 34.258 32.500 0.134 0.000 1.090 299 K HN 1.131 nan 8.250 nan 0.000 0.450 300 A N 4.369 127.394 122.820 0.341 0.000 2.511 300 A HA 0.210 4.534 4.320 0.007 0.000 0.242 300 A C -0.160 177.402 177.584 -0.036 0.000 1.069 300 A CA -0.430 51.629 52.037 0.037 0.000 0.763 300 A CB -0.339 18.667 19.000 0.009 0.000 1.001 300 A HN 0.823 nan 8.150 nan 0.000 0.498 301 I N 2.616 123.088 120.570 -0.164 0.000 2.297 301 I HA 0.205 4.379 4.170 0.007 0.000 0.291 301 I C -0.110 175.921 176.117 -0.142 0.000 1.033 301 I CA 0.211 61.454 61.300 -0.095 0.000 1.253 301 I CB 1.295 39.266 38.000 -0.048 0.000 1.396 301 I HN 0.553 nan 8.210 nan 0.000 0.476 302 T N 6.620 121.125 114.554 -0.082 0.000 2.963 302 T HA 0.399 4.753 4.350 0.007 0.000 0.343 302 T C -1.790 172.878 174.700 -0.054 0.000 1.146 302 T CA -0.959 61.099 62.100 -0.071 0.000 1.016 302 T CB 0.626 69.472 68.868 -0.037 0.000 1.046 302 T HN 0.448 nan 8.240 nan 0.000 0.496 303 P HA 0.530 nan 4.420 nan 0.000 0.280 303 P C -3.026 174.191 177.300 -0.140 0.000 1.272 303 P CA -2.016 61.028 63.100 -0.092 0.000 0.819 303 P CB 0.087 31.745 31.700 -0.070 0.000 1.122 304 P HA 0.057 nan 4.420 nan 0.000 0.266 304 P C -0.310 176.826 177.300 -0.273 0.000 1.195 304 P CA 0.370 63.277 63.100 -0.322 0.000 0.768 304 P CB -0.057 31.307 31.700 -0.560 0.000 0.838 305 T N 5.209 119.601 114.554 -0.271 0.000 2.870 305 T HA 0.262 4.616 4.350 0.007 0.000 0.300 305 T C -2.079 172.477 174.700 -0.240 0.000 0.989 305 T CA -0.977 60.988 62.100 -0.225 0.000 1.139 305 T CB -0.125 68.603 68.868 -0.233 0.000 0.920 305 T HN 0.290 nan 8.240 nan 0.000 0.537 306 P HA 0.326 nan 4.420 nan 0.000 0.274 306 P C -0.613 176.606 177.300 -0.135 0.000 1.256 306 P CA -0.765 62.245 63.100 -0.149 0.000 0.795 306 P CB 0.296 31.934 31.700 -0.103 0.000 1.038 307 A N 0.996 123.753 122.820 -0.106 0.000 2.563 307 A HA 0.084 4.408 4.320 0.007 0.000 0.256 307 A C 0.136 177.659 177.584 -0.101 0.000 1.056 307 A CA 0.274 52.252 52.037 -0.099 0.000 0.775 307 A CB -1.047 17.907 19.000 -0.077 0.000 0.973 307 A HN 0.348 nan 8.150 nan 0.000 0.516 308 V N 6.519 126.364 119.914 -0.114 0.000 2.368 308 V HA 0.110 4.234 4.120 0.007 0.000 0.266 308 V C 1.583 177.635 176.094 -0.070 0.000 1.045 308 V CA -0.360 61.882 62.300 -0.096 0.000 0.899 308 V CB 0.688 32.438 31.823 -0.120 0.000 1.006 308 V HN 1.048 nan 8.190 nan 0.000 0.470 309 R N 3.696 124.164 120.500 -0.053 0.000 2.139 309 R HA -0.115 4.229 4.340 0.007 0.000 0.243 309 R C 1.374 177.666 176.300 -0.013 0.000 1.145 309 R CA 1.464 57.538 56.100 -0.044 0.000 0.976 309 R CB -0.086 30.191 30.300 -0.038 0.000 0.866 309 R HN 0.728 nan 8.270 nan 0.000 0.449 310 A N 1.684 124.522 122.820 0.031 0.000 3.135 310 A HA 0.215 4.539 4.320 0.007 0.000 0.253 310 A C -0.407 177.281 177.584 0.173 0.000 1.638 310 A CA -0.139 51.975 52.037 0.130 0.000 1.295 310 A CB -0.086 18.994 19.000 0.134 0.000 1.106 310 A HN 0.128 nan 8.150 nan 0.000 0.648 311 S N -0.219 115.541 115.700 0.100 0.000 2.599 311 S HA 0.570 5.044 4.470 0.007 0.000 0.287 311 S C -0.837 173.809 174.600 0.076 0.000 1.105 311 S CA -0.705 57.570 58.200 0.124 0.000 0.899 311 S CB 1.155 64.353 63.200 -0.004 0.000 1.100 311 S HN 0.614 nan 8.310 nan 0.000 0.482 312 W N 2.959 124.240 121.300 -0.031 0.000 2.311 312 W HA 0.542 5.206 4.660 0.007 0.000 0.317 312 W C -1.780 174.556 176.519 -0.305 0.000 1.065 312 W CA -0.538 56.702 57.345 -0.174 0.000 1.364 312 W CB 0.605 30.074 29.460 0.016 0.000 1.233 312 W HN 0.404 nan 8.180 nan 0.000 0.409 313 V N 7.484 126.902 119.914 -0.827 0.000 2.435 313 V HA 0.410 4.534 4.120 0.007 0.000 0.290 313 V C -0.004 175.590 176.094 -0.834 0.000 1.030 313 V CA -0.345 61.428 62.300 -0.878 0.000 0.881 313 V CB 1.223 32.061 31.823 -1.642 0.000 0.983 313 V HN 0.655 nan 8.190 nan 0.000 0.445 314 H N 2.460 121.400 119.070 -0.216 0.000 2.981 314 H HA 0.906 5.466 4.556 0.006 0.000 0.327 314 H C -1.292 174.286 175.328 0.416 0.000 1.342 314 H CA -1.256 54.811 56.048 0.032 0.000 1.123 314 H CB 2.274 32.064 29.762 0.047 0.000 1.851 314 H HN 0.453 nan 8.280 nan 0.000 0.531 315 K N 0.997 121.511 120.400 0.190 0.000 2.557 315 K HA 0.311 4.635 4.320 0.007 0.000 0.261 315 K C -1.413 175.272 176.600 0.141 0.000 0.932 315 K CA -0.116 56.217 56.287 0.077 0.000 0.829 315 K CB 2.334 34.858 32.500 0.040 0.000 1.358 315 K HN 0.930 nan 8.250 nan 0.000 0.430 316 T N -0.471 114.184 114.554 0.170 0.000 2.945 316 T HA 0.910 5.264 4.350 0.007 0.000 0.286 316 T C 0.134 174.921 174.700 0.145 0.000 1.025 316 T CA -0.607 61.638 62.100 0.242 0.000 1.039 316 T CB 1.721 70.660 68.868 0.117 0.000 1.068 316 T HN 0.652 nan 8.240 nan 0.000 0.497 317 G N -0.657 108.229 108.800 0.144 0.000 2.720 317 G HA2 0.752 4.716 3.960 0.007 0.000 0.295 317 G HA3 0.752 4.716 3.960 0.007 0.000 0.295 317 G C -1.600 173.378 174.900 0.131 0.000 1.437 317 G CA -0.540 44.641 45.100 0.135 0.000 0.886 317 G HN 1.154 nan 8.290 nan 0.000 0.509 318 A N 0.295 123.194 122.820 0.132 0.000 2.572 318 A HA 0.976 5.299 4.320 0.007 0.000 0.295 318 A C 0.035 177.725 177.584 0.177 0.000 1.072 318 A CA 0.106 52.237 52.037 0.157 0.000 0.691 318 A CB 1.660 20.722 19.000 0.103 0.000 1.291 318 A HN 1.845 nan 8.150 nan 0.000 0.404 319 T N -1.802 112.898 114.554 0.242 0.000 2.807 319 T HA 0.632 4.986 4.350 0.007 0.000 0.277 319 T C 1.422 176.258 174.700 0.227 0.000 1.006 319 T CA 0.136 62.374 62.100 0.230 0.000 1.006 319 T CB 0.921 69.953 68.868 0.274 0.000 1.274 319 T HN 1.562 nan 8.240 nan 0.000 0.569 320 G N -0.005 108.913 108.800 0.198 0.000 2.513 320 G HA2 0.026 3.990 3.960 0.007 0.000 0.219 320 G HA3 0.026 3.990 3.960 0.007 0.000 0.219 320 G C 1.222 176.217 174.900 0.158 0.000 1.160 320 G CA 0.794 45.988 45.100 0.156 0.000 0.767 320 G HN 1.168 nan 8.290 nan 0.000 0.571 321 G N -1.498 107.430 108.800 0.215 0.000 3.192 321 G HA2 0.481 4.445 3.960 0.007 0.000 0.239 321 G HA3 0.481 4.445 3.960 0.007 0.000 0.239 321 G C -0.301 174.538 174.900 -0.102 0.000 1.084 321 G CA -0.485 44.645 45.100 0.051 0.000 0.784 321 G HN 0.231 nan 8.290 nan 0.000 0.540 322 F N -0.639 119.434 119.950 0.205 0.000 2.603 322 F HA 0.725 5.256 4.527 0.007 0.000 0.317 322 F C 0.328 176.260 175.800 0.220 0.000 1.066 322 F CA -0.982 57.173 58.000 0.259 0.000 0.941 322 F CB 2.512 41.681 39.000 0.281 0.000 1.291 322 F HN 0.009 nan 8.300 nan 0.000 0.472 323 G N 0.680 109.751 108.800 0.451 0.000 2.733 323 G HA2 0.557 4.520 3.960 0.007 0.000 0.289 323 G HA3 0.557 4.520 3.960 0.007 0.000 0.289 323 G C -1.781 173.281 174.900 0.269 0.000 1.473 323 G CA -0.605 44.652 45.100 0.260 0.000 1.123 323 G HN 0.553 nan 8.290 nan 0.000 0.544 324 S N 0.324 116.152 115.700 0.214 0.000 2.566 324 S HA 0.809 5.283 4.470 0.007 0.000 0.298 324 S C -1.629 173.147 174.600 0.294 0.000 1.083 324 S CA -0.645 57.696 58.200 0.234 0.000 0.978 324 S CB 2.031 65.361 63.200 0.216 0.000 1.073 324 S HN 0.651 nan 8.310 nan 0.000 0.491 325 Y N 0.656 121.041 120.300 0.142 0.000 2.513 325 Y HA 0.641 5.196 4.550 0.007 0.000 0.340 325 Y C -1.678 174.348 175.900 0.210 0.000 1.055 325 Y CA -0.832 57.365 58.100 0.162 0.000 1.020 325 Y CB 1.198 39.755 38.460 0.162 0.000 1.301 325 Y HN 0.482 nan 8.280 nan 0.000 0.453 326 V N 3.977 123.653 119.914 -0.397 0.000 2.760 326 V HA 0.968 5.092 4.120 0.007 0.000 0.309 326 V C -0.995 174.822 176.094 -0.460 0.000 1.077 326 V CA -0.350 61.840 62.300 -0.183 0.000 0.910 326 V CB 1.577 33.545 31.823 0.242 0.000 1.008 326 V HN 1.003 nan 8.190 nan 0.000 0.424 327 A N 4.429 127.039 122.820 -0.350 0.000 2.574 327 A HA 1.030 5.354 4.320 0.007 0.000 0.297 327 A C -1.369 175.922 177.584 -0.489 0.000 1.062 327 A CA -0.511 51.163 52.037 -0.604 0.000 0.686 327 A CB 1.825 20.315 19.000 -0.850 0.000 1.285 327 A HN 1.530 nan 8.150 nan 0.000 0.403 328 F N -0.896 118.579 119.950 -0.792 0.000 2.686 328 F HA 0.834 5.364 4.527 0.006 0.000 0.311 328 F C -1.390 174.020 175.800 -0.650 0.000 1.128 328 F CA -1.236 56.378 58.000 -0.643 0.000 0.946 328 F CB 1.304 40.002 39.000 -0.504 0.000 1.336 328 F HN 0.297 nan 8.300 nan 0.000 0.457 329 I N 2.368 122.740 120.570 -0.331 0.000 2.495 329 I HA 0.320 4.494 4.170 0.007 0.000 0.277 329 I C -2.081 173.913 176.117 -0.204 0.000 1.045 329 I CA -1.821 59.243 61.300 -0.393 0.000 1.135 329 I CB 1.832 39.435 38.000 -0.661 0.000 1.241 329 I HN 0.381 nan 8.210 nan 0.000 0.469 330 P HA -0.228 nan 4.420 nan 0.000 0.216 330 P C 1.262 178.500 177.300 -0.104 0.000 1.150 330 P CA 1.351 64.404 63.100 -0.079 0.000 0.843 330 P CB 0.143 31.807 31.700 -0.061 0.000 0.787 331 E N -0.481 119.660 120.200 -0.098 0.000 2.347 331 E HA -0.128 4.226 4.350 0.007 0.000 0.196 331 E C 1.212 177.769 176.600 -0.071 0.000 1.008 331 E CA 0.899 57.264 56.400 -0.058 0.000 0.852 331 E CB -0.438 29.267 29.700 0.007 0.000 0.783 331 E HN 0.063 nan 8.360 nan 0.000 0.505 332 K N 0.784 121.109 120.400 -0.124 0.000 2.358 332 K HA 0.084 4.408 4.320 0.007 0.000 0.200 332 K C -0.411 176.095 176.600 -0.157 0.000 1.030 332 K CA 0.331 56.544 56.287 -0.124 0.000 1.097 332 K CB 0.399 32.815 32.500 -0.139 0.000 0.862 332 K HN 0.253 nan 8.250 nan 0.000 0.534 333 E N 0.686 120.794 120.200 -0.154 0.000 2.297 333 E HA -0.234 4.119 4.350 0.007 0.000 0.228 333 E C -0.509 175.993 176.600 -0.163 0.000 1.213 333 E CA 0.252 56.554 56.400 -0.164 0.000 0.712 333 E CB -1.823 27.773 29.700 -0.173 0.000 1.202 333 E HN 0.085 nan 8.360 nan 0.000 0.376 334 L N -0.628 120.506 121.223 -0.149 0.000 2.422 334 L HA 0.847 5.191 4.340 0.007 0.000 0.264 334 L C -0.001 176.805 176.870 -0.107 0.000 0.984 334 L CA 0.268 55.044 54.840 -0.107 0.000 0.819 334 L CB 2.256 44.248 42.059 -0.110 0.000 1.330 334 L HN 0.116 nan 8.230 nan 0.000 0.410 335 G N 3.564 112.327 108.800 -0.061 0.000 2.559 335 G HA2 0.577 4.541 3.960 0.007 0.000 0.291 335 G HA3 0.577 4.541 3.960 0.007 0.000 0.291 335 G C -2.291 172.603 174.900 -0.010 0.000 1.424 335 G CA -0.390 44.674 45.100 -0.060 0.000 0.786 335 G HN 0.847 nan 8.290 nan 0.000 0.485 336 I N -0.399 120.168 120.570 -0.005 0.000 2.802 336 I HA 0.743 4.916 4.170 0.007 0.000 0.298 336 I C -1.263 174.904 176.117 0.083 0.000 1.176 336 I CA -1.039 60.298 61.300 0.063 0.000 1.025 336 I CB 2.330 40.387 38.000 0.096 0.000 1.243 336 I HN 0.408 nan 8.210 nan 0.000 0.424 337 V N 7.002 127.000 119.914 0.140 0.000 2.656 337 V HA 0.554 4.678 4.120 0.007 0.000 0.307 337 V C -0.581 175.629 176.094 0.193 0.000 1.051 337 V CA -0.486 61.913 62.300 0.165 0.000 0.893 337 V CB 1.965 33.900 31.823 0.187 0.000 0.999 337 V HN 0.669 nan 8.190 nan 0.000 0.426 338 M N 5.686 125.411 119.600 0.208 0.000 2.165 338 M HA 0.589 5.073 4.480 0.007 0.000 0.283 338 M C -1.495 174.894 176.300 0.148 0.000 0.978 338 M CA -0.068 55.358 55.300 0.210 0.000 0.948 338 M CB 1.892 34.672 32.600 0.301 0.000 1.599 338 M HN 0.382 nan 8.290 nan 0.000 0.450 339 L N 2.904 124.113 121.223 -0.024 0.000 2.349 339 L HA 0.987 5.330 4.340 0.007 0.000 0.278 339 L C -0.495 176.172 176.870 -0.338 0.000 0.996 339 L CA -0.703 53.969 54.840 -0.280 0.000 0.825 339 L CB 1.808 43.396 42.059 -0.785 0.000 1.243 339 L HN 0.774 nan 8.230 nan 0.000 0.412 340 A N 2.022 124.910 122.820 0.113 0.000 2.475 340 A HA 0.584 4.908 4.320 0.007 0.000 0.301 340 A C -0.379 177.561 177.584 0.594 0.000 1.059 340 A CA -0.741 51.517 52.037 0.370 0.000 0.710 340 A CB 1.318 20.533 19.000 0.359 0.000 1.288 340 A HN 0.748 nan 8.150 nan 0.000 0.408 341 N N 1.329 120.339 118.700 0.517 0.000 2.575 341 N HA 0.141 4.885 4.740 0.007 0.000 0.275 341 N C -0.457 175.062 175.510 0.014 0.000 1.202 341 N CA -0.038 53.030 53.050 0.029 0.000 0.945 341 N CB 0.298 38.740 38.487 -0.075 0.000 1.247 341 N HN 0.568 nan 8.380 nan 0.000 0.510 342 K N 0.332 120.831 120.400 0.165 0.000 2.501 342 K HA 0.211 4.535 4.320 0.007 0.000 0.252 342 K C -1.419 175.356 176.600 0.292 0.000 0.934 342 K CA -0.718 55.678 56.287 0.181 0.000 0.797 342 K CB 1.394 34.002 32.500 0.178 0.000 1.270 342 K HN -0.028 nan 8.250 nan 0.000 0.431 343 N N 4.004 122.836 118.700 0.220 0.000 2.402 343 N HA 0.061 4.805 4.740 0.007 0.000 0.259 343 N C -1.401 174.234 175.510 0.208 0.000 1.167 343 N CA 0.145 53.313 53.050 0.196 0.000 0.949 343 N CB -0.148 38.424 38.487 0.141 0.000 1.212 343 N HN 0.433 nan 8.380 nan 0.000 0.493 344 Y N 1.583 121.928 120.300 0.075 0.000 2.549 344 Y HA 0.733 5.287 4.550 0.007 0.000 0.339 344 Y C -2.461 173.459 175.900 0.034 0.000 1.053 344 Y CA -3.080 55.049 58.100 0.047 0.000 1.105 344 Y CB 0.134 38.618 38.460 0.040 0.000 1.258 344 Y HN 0.277 nan 8.280 nan 0.000 0.478 345 P HA -0.066 nan 4.420 nan 0.000 0.257 345 P C 0.034 177.224 177.300 -0.184 0.000 1.162 345 P CA 0.633 63.697 63.100 -0.060 0.000 0.762 345 P CB 0.584 32.306 31.700 0.037 0.000 0.753 346 N N 5.585 124.168 118.700 -0.195 0.000 2.069 346 N HA -0.182 4.562 4.740 0.007 0.000 0.196 346 N C -0.828 174.581 175.510 -0.167 0.000 1.024 346 N CA 1.922 54.846 53.050 -0.211 0.000 0.869 346 N CB -1.939 36.456 38.487 -0.153 0.000 1.035 346 N HN 0.452 nan 8.380 nan 0.000 0.434 347 P HA -0.082 nan 4.420 nan 0.000 0.215 347 P C 1.227 178.506 177.300 -0.034 0.000 1.153 347 P CA 1.864 64.927 63.100 -0.061 0.000 0.853 347 P CB -0.173 31.505 31.700 -0.037 0.000 0.788 348 A N 0.436 123.261 122.820 0.009 0.000 1.903 348 A HA -0.307 4.017 4.320 0.007 0.000 0.219 348 A C 2.242 179.887 177.584 0.101 0.000 1.191 348 A CA 2.243 54.334 52.037 0.090 0.000 0.638 348 A CB -1.260 17.864 19.000 0.207 0.000 0.823 348 A HN 0.143 nan 8.150 nan 0.000 0.451 349 R N -0.849 119.654 120.500 0.005 0.000 2.080 349 R HA -0.095 4.249 4.340 0.007 0.000 0.236 349 R C 2.027 178.237 176.300 -0.149 0.000 1.137 349 R CA 1.592 57.653 56.100 -0.066 0.000 0.943 349 R CB -0.906 29.196 30.300 -0.329 0.000 0.846 349 R HN 0.390 nan 8.270 nan 0.000 0.431 350 V N 1.826 121.575 119.914 -0.274 0.000 2.343 350 V HA -0.239 3.885 4.120 0.007 0.000 0.247 350 V C 2.075 178.273 176.094 0.172 0.000 1.051 350 V CA 1.758 64.018 62.300 -0.066 0.000 1.036 350 V CB -0.558 31.242 31.823 -0.038 0.000 0.654 350 V HN 0.325 nan 8.190 nan 0.000 0.451 351 D N 0.264 120.727 120.400 0.105 0.000 2.106 351 D HA -0.224 4.420 4.640 0.007 0.000 0.191 351 D C 2.196 178.647 176.300 0.252 0.000 0.997 351 D CA 2.018 56.113 54.000 0.158 0.000 0.834 351 D CB 0.113 40.969 40.800 0.093 0.000 0.956 351 D HN 0.445 nan 8.370 nan 0.000 0.448 352 A N 1.026 123.963 122.820 0.195 0.000 1.873 352 A HA -0.009 4.315 4.320 0.007 0.000 0.215 352 A C 2.366 180.091 177.584 0.235 0.000 1.186 352 A CA 2.221 54.363 52.037 0.176 0.000 0.616 352 A CB -0.758 18.318 19.000 0.128 0.000 0.823 352 A HN 0.287 nan 8.150 nan 0.000 0.442 353 A N -0.789 122.236 122.820 0.342 0.000 1.883 353 A HA -0.224 4.099 4.320 0.007 0.000 0.217 353 A C 2.122 179.998 177.584 0.488 0.000 1.186 353 A CA 1.573 53.885 52.037 0.459 0.000 0.624 353 A CB -1.066 18.391 19.000 0.762 0.000 0.822 353 A HN 0.893 nan 8.150 nan 0.000 0.444 354 W N 0.724 122.241 121.300 0.360 0.000 2.332 354 W HA -0.235 4.428 4.660 0.006 0.000 0.321 354 W C 2.045 178.685 176.519 0.202 0.000 1.219 354 W CA 2.242 59.740 57.345 0.255 0.000 1.277 354 W CB -0.612 28.884 29.460 0.060 0.000 1.161 354 W HN 0.443 nan 8.180 nan 0.000 0.476 355 Q N 0.526 120.379 119.800 0.087 0.000 2.082 355 Q HA -0.270 4.073 4.340 0.007 0.000 0.211 355 Q C 2.275 178.196 176.000 -0.133 0.000 1.002 355 Q CA 2.742 58.521 55.803 -0.039 0.000 0.868 355 Q CB -0.952 27.842 28.738 0.093 0.000 0.931 355 Q HN 0.504 nan 8.270 nan 0.000 0.414 356 I N 0.281 120.831 120.570 -0.035 0.000 2.163 356 I HA -0.272 3.902 4.170 0.007 0.000 0.240 356 I C 2.403 178.489 176.117 -0.052 0.000 1.081 356 I CA 0.894 62.175 61.300 -0.032 0.000 1.353 356 I CB -0.291 37.713 38.000 0.007 0.000 1.054 356 I HN 0.123 nan 8.210 nan 0.000 0.407 357 L N 0.344 121.550 121.223 -0.028 0.000 2.093 357 L HA -0.201 4.143 4.340 0.007 0.000 0.208 357 L C 2.346 179.154 176.870 -0.104 0.000 1.085 357 L CA 1.211 56.033 54.840 -0.030 0.000 0.755 357 L CB -0.854 41.225 42.059 0.035 0.000 0.904 357 L HN 0.357 nan 8.230 nan 0.000 0.435 358 N N 0.908 119.421 118.700 -0.313 0.000 2.069 358 N HA -0.198 4.546 4.740 0.007 0.000 0.191 358 N C 1.739 177.165 175.510 -0.140 0.000 1.031 358 N CA 1.886 54.711 53.050 -0.374 0.000 0.852 358 N CB -0.061 37.836 38.487 -0.984 0.000 1.018 358 N HN 0.280 nan 8.380 nan 0.000 0.423 359 A N -0.104 122.639 122.820 -0.128 0.000 2.066 359 A HA 0.061 4.385 4.320 0.007 0.000 0.218 359 A C 2.273 179.857 177.584 0.000 0.000 1.157 359 A CA 0.708 52.717 52.037 -0.048 0.000 0.670 359 A CB -0.375 18.596 19.000 -0.048 0.000 0.804 359 A HN 0.366 nan 8.150 nan 0.000 0.453 360 L N -0.766 120.468 121.223 0.018 0.000 2.202 360 L HA -0.009 4.335 4.340 0.007 0.000 0.205 360 L C 1.908 178.867 176.870 0.149 0.000 1.083 360 L CA 0.222 55.121 54.840 0.099 0.000 0.790 360 L CB -0.464 41.676 42.059 0.135 0.000 0.942 360 L HN 0.596 nan 8.230 nan 0.000 0.452 361 Q N 0.000 119.855 119.800 0.092 0.000 2.315 361 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 361 Q CA 0.000 55.859 55.803 0.093 0.000 1.022 361 Q CB 0.000 28.812 28.738 0.124 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481