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 1pi5_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 GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDAKIAL 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 0.000 177.498 177.584 -0.144 0.000 1.274 4 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 4 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 5 P HA 0.260 nan 4.420 nan 0.000 0.268 5 P C 0.708 177.899 177.300 -0.183 0.000 1.204 5 P CA -0.036 62.909 63.100 -0.257 0.000 0.768 5 P CB 0.700 32.150 31.700 -0.417 0.000 0.842 6 Q N 1.943 121.681 119.800 -0.103 0.000 2.170 6 Q HA -0.273 4.055 4.340 -0.021 0.000 0.203 6 Q C 1.919 177.880 176.000 -0.064 0.000 0.976 6 Q CA 1.447 57.218 55.803 -0.053 0.000 0.858 6 Q CB -0.005 28.715 28.738 -0.030 0.000 0.907 6 Q HN 0.541 nan 8.270 nan 0.000 0.433 7 Q N 0.061 119.794 119.800 -0.112 0.000 2.124 7 Q HA -0.182 4.146 4.340 -0.021 0.000 0.202 7 Q C 1.882 177.802 176.000 -0.134 0.000 0.977 7 Q CA 1.475 57.212 55.803 -0.110 0.000 0.850 7 Q CB -0.051 28.608 28.738 -0.131 0.000 0.901 7 Q HN 0.523 nan 8.270 nan 0.000 0.429 8 I N 0.622 121.065 120.570 -0.211 0.000 2.233 8 I HA -0.227 3.931 4.170 -0.021 0.000 0.243 8 I C 2.269 178.333 176.117 -0.089 0.000 1.093 8 I CA 1.149 62.333 61.300 -0.193 0.000 1.380 8 I CB -0.461 37.348 38.000 -0.318 0.000 1.067 8 I HN 0.325 nan 8.210 nan 0.000 0.413 9 N N 1.305 120.028 118.700 0.038 0.000 2.036 9 N HA -0.253 4.474 4.740 -0.021 0.000 0.195 9 N C 1.487 177.077 175.510 0.134 0.000 1.037 9 N CA 2.117 55.289 53.050 0.204 0.000 0.855 9 N CB -0.026 38.602 38.487 0.235 0.000 1.033 9 N HN 0.192 nan 8.380 nan 0.000 0.423 10 D N -0.161 120.277 120.400 0.064 0.000 2.097 10 D HA -0.121 4.506 4.640 -0.021 0.000 0.197 10 D C 1.901 178.218 176.300 0.028 0.000 0.984 10 D CA 0.688 54.726 54.000 0.062 0.000 0.826 10 D CB -0.407 40.410 40.800 0.028 0.000 0.973 10 D HN 0.360 nan 8.370 nan 0.000 0.460 11 I N 0.404 120.958 120.570 -0.027 0.000 2.394 11 I HA -0.188 3.969 4.170 -0.021 0.000 0.251 11 I C 2.068 178.142 176.117 -0.072 0.000 1.136 11 I CA 0.796 62.076 61.300 -0.033 0.000 1.425 11 I CB 0.057 38.035 38.000 -0.036 0.000 1.079 11 I HN -0.194 nan 8.210 nan 0.000 0.425 12 V N 0.470 120.269 119.914 -0.193 0.000 2.307 12 V HA -0.282 3.826 4.120 -0.021 0.000 0.245 12 V C 2.529 178.502 176.094 -0.203 0.000 1.045 12 V CA 2.017 64.121 62.300 -0.327 0.000 1.024 12 V CB -0.995 30.291 31.823 -0.894 0.000 0.651 12 V HN 0.459 nan 8.190 nan 0.000 0.449 13 H N 0.348 119.393 119.070 -0.042 0.000 2.389 13 H HA -0.050 4.494 4.556 -0.021 0.000 0.299 13 H C 2.529 177.890 175.328 0.055 0.000 1.081 13 H CA 1.523 57.649 56.048 0.131 0.000 1.345 13 H CB -0.010 29.850 29.762 0.162 0.000 1.393 13 H HN 0.365 nan 8.280 nan 0.000 0.520 14 R N -0.280 120.298 120.500 0.130 0.000 2.189 14 R HA -0.045 4.282 4.340 -0.021 0.000 0.223 14 R C 1.988 178.303 176.300 0.026 0.000 1.092 14 R CA 1.333 57.476 56.100 0.071 0.000 0.989 14 R CB 0.137 30.470 30.300 0.055 0.000 0.876 14 R HN 0.195 nan 8.270 nan 0.000 0.457 15 T N 0.437 114.990 114.554 -0.002 0.000 2.983 15 T HA 0.108 4.445 4.350 -0.021 0.000 0.250 15 T C 1.695 176.343 174.700 -0.086 0.000 1.037 15 T CA 0.398 62.486 62.100 -0.021 0.000 1.142 15 T CB 0.211 69.078 68.868 -0.002 0.000 0.876 15 T HN -0.002 nan 8.240 nan 0.000 0.455 16 I N 1.912 122.381 120.570 -0.168 0.000 2.406 16 I HA -0.048 4.109 4.170 -0.021 0.000 0.249 16 I C 2.543 178.400 176.117 -0.433 0.000 1.122 16 I CA 1.198 62.273 61.300 -0.375 0.000 1.431 16 I CB -1.711 35.866 38.000 -0.705 0.000 1.087 16 I HN 0.228 nan 8.210 nan 0.000 0.424 17 T N 2.972 117.365 114.554 -0.268 0.000 2.684 17 T HA -0.081 4.256 4.350 -0.021 0.000 0.267 17 T C -0.283 174.331 174.700 -0.143 0.000 1.036 17 T CA 1.834 63.825 62.100 -0.182 0.000 1.148 17 T CB -1.308 67.581 68.868 0.035 0.000 0.863 17 T HN 0.304 nan 8.240 nan 0.000 0.436 18 P HA 0.003 nan 4.420 nan 0.000 0.219 18 P C 1.779 179.017 177.300 -0.103 0.000 1.150 18 P CA 0.754 63.812 63.100 -0.071 0.000 0.814 18 P CB -0.143 31.535 31.700 -0.036 0.000 0.787 19 L N -0.047 121.089 121.223 -0.145 0.000 2.017 19 L HA -0.111 4.217 4.340 -0.021 0.000 0.208 19 L C 2.552 179.279 176.870 -0.238 0.000 1.073 19 L CA 1.703 56.439 54.840 -0.174 0.000 0.745 19 L CB -1.275 40.667 42.059 -0.195 0.000 0.894 19 L HN -0.214 nan 8.230 nan 0.000 0.432 20 I N -0.442 119.956 120.570 -0.285 0.000 2.226 20 I HA -0.248 3.909 4.170 -0.021 0.000 0.245 20 I C 2.606 178.628 176.117 -0.159 0.000 1.100 20 I CA 1.453 62.595 61.300 -0.264 0.000 1.374 20 I CB -0.484 37.334 38.000 -0.303 0.000 1.057 20 I HN 0.458 nan 8.210 nan 0.000 0.413 21 E N 1.060 121.188 120.200 -0.120 0.000 2.031 21 E HA -0.294 4.044 4.350 -0.021 0.000 0.193 21 E C 2.107 178.669 176.600 -0.062 0.000 0.994 21 E CA 1.609 57.967 56.400 -0.069 0.000 0.800 21 E CB -0.208 29.464 29.700 -0.046 0.000 0.752 21 E HN 0.520 nan 8.360 nan 0.000 0.447 22 Q N -0.482 119.278 119.800 -0.067 0.000 2.096 22 Q HA -0.172 4.156 4.340 -0.021 0.000 0.204 22 Q C 1.803 177.775 176.000 -0.046 0.000 0.982 22 Q CA 1.432 57.208 55.803 -0.047 0.000 0.850 22 Q CB 0.130 28.844 28.738 -0.039 0.000 0.901 22 Q HN 0.239 nan 8.270 nan 0.000 0.422 23 Q N 0.067 119.815 119.800 -0.086 0.000 2.360 23 Q HA 0.056 4.384 4.340 -0.021 0.000 0.202 23 Q C -0.258 175.703 176.000 -0.065 0.000 0.915 23 Q CA 0.230 55.988 55.803 -0.075 0.000 0.943 23 Q CB 0.516 29.143 28.738 -0.185 0.000 1.064 23 Q HN 0.326 nan 8.270 nan 0.000 0.511 24 K N 0.825 121.182 120.400 -0.071 0.000 3.148 24 K HA -0.176 4.132 4.320 -0.021 0.000 0.267 24 K C -0.550 176.019 176.600 -0.052 0.000 0.996 24 K CA 0.229 56.486 56.287 -0.050 0.000 0.737 24 K CB -1.922 30.562 32.500 -0.027 0.000 1.308 24 K HN 0.267 nan 8.250 nan 0.000 0.470 25 I N 0.764 121.281 120.570 -0.090 0.000 2.416 25 I HA 0.021 4.179 4.170 -0.021 0.000 0.288 25 I C -0.975 175.140 176.117 -0.004 0.000 1.051 25 I CA -2.100 59.163 61.300 -0.063 0.000 1.375 25 I CB 0.873 38.775 38.000 -0.164 0.000 1.407 25 I HN 0.001 nan 8.210 nan 0.000 0.516 26 P HA -0.006 nan 4.420 nan 0.000 0.216 26 P C 0.320 177.717 177.300 0.162 0.000 1.153 26 P CA 0.485 63.598 63.100 0.023 0.000 0.844 26 P CB 0.305 31.910 31.700 -0.159 0.000 0.787 27 G N -1.388 107.546 108.800 0.223 0.000 2.733 27 G HA2 0.668 4.615 3.960 -0.021 0.000 0.297 27 G HA3 0.668 4.615 3.960 -0.021 0.000 0.297 27 G C -1.947 173.206 174.900 0.422 0.000 1.422 27 G CA -0.353 44.942 45.100 0.325 0.000 0.942 27 G HN 0.033 nan 8.290 nan 0.000 0.510 28 M N 1.144 121.028 119.600 0.472 0.000 2.465 28 M HA 0.739 5.207 4.480 -0.021 0.000 0.284 28 M C -1.408 175.214 176.300 0.537 0.000 1.212 28 M CA -0.570 54.983 55.300 0.422 0.000 0.910 28 M CB 2.307 35.033 32.600 0.209 0.000 1.725 28 M HN 1.054 nan 8.290 nan 0.000 0.477 29 A N 3.156 126.147 122.820 0.284 0.000 2.371 29 A HA 0.884 5.191 4.320 -0.021 0.000 0.311 29 A C -1.742 176.029 177.584 0.311 0.000 1.068 29 A CA -0.625 51.605 52.037 0.321 0.000 0.744 29 A CB 1.791 20.921 19.000 0.216 0.000 1.239 29 A HN 0.632 nan 8.150 nan 0.000 0.435 30 V N 0.809 121.004 119.914 0.468 0.000 2.789 30 V HA 0.798 4.906 4.120 -0.021 0.000 0.311 30 V C 0.048 176.422 176.094 0.467 0.000 1.073 30 V CA -0.211 62.350 62.300 0.435 0.000 0.921 30 V CB 1.897 34.018 31.823 0.497 0.000 1.009 30 V HN 1.438 nan 8.190 nan 0.000 0.426 31 A N 3.833 126.869 122.820 0.360 0.000 2.355 31 A HA 0.896 5.203 4.320 -0.021 0.000 0.317 31 A C -1.154 176.561 177.584 0.218 0.000 1.094 31 A CA -0.561 51.648 52.037 0.287 0.000 0.764 31 A CB 1.810 20.968 19.000 0.263 0.000 1.230 31 A HN 0.659 nan 8.150 nan 0.000 0.448 32 V N 3.512 123.556 119.914 0.217 0.000 2.495 32 V HA 0.375 4.482 4.120 -0.021 0.000 0.298 32 V C -0.875 175.316 176.094 0.162 0.000 1.031 32 V CA -0.494 61.924 62.300 0.198 0.000 0.871 32 V CB 1.476 33.446 31.823 0.245 0.000 0.988 32 V HN 0.711 nan 8.190 nan 0.000 0.432 33 I N 5.502 126.135 120.570 0.104 0.000 2.312 33 I HA 0.391 4.548 4.170 -0.021 0.000 0.290 33 I C -0.620 175.594 176.117 0.162 0.000 1.008 33 I CA -1.047 60.290 61.300 0.061 0.000 1.226 33 I CB 0.663 38.638 38.000 -0.042 0.000 1.371 33 I HN 0.616 nan 8.210 nan 0.000 0.468 34 Y N 5.415 125.770 120.300 0.093 0.000 2.346 34 Y HA 0.340 4.877 4.550 -0.021 0.000 0.332 34 Y C 0.335 176.278 175.900 0.071 0.000 0.985 34 Y CA -0.609 57.545 58.100 0.091 0.000 1.112 34 Y CB 1.168 39.718 38.460 0.150 0.000 1.170 34 Y HN 0.696 nan 8.280 nan 0.000 0.447 35 Q N 4.380 123.997 119.800 -0.305 0.000 2.434 35 Q HA -0.252 4.075 4.340 -0.021 0.000 0.299 35 Q C 0.976 176.928 176.000 -0.080 0.000 1.286 35 Q CA 1.182 56.847 55.803 -0.229 0.000 0.872 35 Q CB -1.662 26.937 28.738 -0.232 0.000 1.193 35 Q HN 1.384 nan 8.270 nan 0.000 0.466 36 G N -0.344 108.409 108.800 -0.079 0.000 2.160 36 G HA2 -0.329 3.618 3.960 -0.021 0.000 0.251 36 G HA3 -0.329 3.618 3.960 -0.021 0.000 0.251 36 G C -0.133 174.725 174.900 -0.071 0.000 1.008 36 G CA 0.735 45.787 45.100 -0.079 0.000 0.724 36 G HN 0.291 nan 8.290 nan 0.000 0.514 37 K N 0.562 120.931 120.400 -0.053 0.000 2.427 37 K HA 0.532 4.839 4.320 -0.021 0.000 0.252 37 K C -2.794 173.578 176.600 -0.379 0.000 0.931 37 K CA -2.014 54.158 56.287 -0.192 0.000 0.793 37 K CB 3.467 35.871 32.500 -0.161 0.000 1.211 37 K HN 0.040 nan 8.250 nan 0.000 0.426 38 P HA 0.282 nan 4.420 nan 0.000 0.290 38 P C -1.522 175.062 177.300 -1.193 0.000 1.275 38 P CA -0.514 62.179 63.100 -0.678 0.000 0.841 38 P CB 0.796 32.172 31.700 -0.540 0.000 1.042 39 Y N 0.860 120.830 120.300 -0.550 0.000 2.373 39 Y HA 0.436 4.973 4.550 -0.021 0.000 0.336 39 Y C -0.076 175.442 175.900 -0.637 0.000 0.979 39 Y CA -0.461 57.336 58.100 -0.505 0.000 1.080 39 Y CB 1.757 40.130 38.460 -0.145 0.000 1.190 39 Y HN 0.286 nan 8.280 nan 0.000 0.446 40 Y N 2.516 122.632 120.300 -0.307 0.000 2.446 40 Y HA 0.733 5.270 4.550 -0.020 0.000 0.338 40 Y C -0.937 174.468 175.900 -0.826 0.000 1.055 40 Y CA -1.253 56.654 58.100 -0.321 0.000 1.101 40 Y CB 1.637 39.991 38.460 -0.176 0.000 1.221 40 Y HN 0.393 nan 8.280 nan 0.000 0.460 41 F N 0.110 120.108 119.950 0.080 0.000 2.581 41 F HA 0.600 5.114 4.527 -0.021 0.000 0.311 41 F C -0.325 175.251 175.800 -0.372 0.000 1.113 41 F CA -0.908 56.920 58.000 -0.287 0.000 0.935 41 F CB 2.485 41.219 39.000 -0.444 0.000 1.232 41 F HN 0.408 nan 8.300 nan 0.000 0.445 42 T N -1.357 112.923 114.554 -0.458 0.000 2.903 42 T HA 0.690 5.028 4.350 -0.021 0.000 0.299 42 T C -1.674 172.811 174.700 -0.359 0.000 1.093 42 T CA -0.702 61.289 62.100 -0.182 0.000 1.002 42 T CB 1.964 70.843 68.868 0.019 0.000 1.127 42 T HN 0.608 nan 8.240 nan 0.000 0.488 43 W N 0.326 121.710 121.300 0.141 0.000 3.217 43 W HA 0.503 5.150 4.660 -0.022 0.000 0.323 43 W C 0.773 177.321 176.519 0.048 0.000 1.216 43 W CA -0.164 57.239 57.345 0.096 0.000 1.194 43 W CB 1.672 31.198 29.460 0.110 0.000 1.397 43 W HN 1.406 nan 8.180 nan 0.000 0.537 44 G N 1.381 110.295 108.800 0.189 0.000 2.569 44 G HA2 -0.306 3.641 3.960 -0.021 0.000 0.259 44 G HA3 -0.306 3.641 3.960 -0.021 0.000 0.259 44 G C -1.708 173.029 174.900 -0.272 0.000 1.263 44 G CA -0.175 44.947 45.100 0.037 0.000 0.928 44 G HN 0.494 nan 8.290 nan 0.000 0.572 45 Y N 0.272 120.661 120.300 0.148 0.000 2.364 45 Y HA 0.611 5.150 4.550 -0.019 0.000 0.340 45 Y C 1.313 177.312 175.900 0.165 0.000 0.975 45 Y CA 0.135 58.312 58.100 0.127 0.000 1.089 45 Y CB 1.964 40.461 38.460 0.061 0.000 1.192 45 Y HN 0.839 nan 8.280 nan 0.000 0.454 46 A N 1.154 124.127 122.820 0.255 0.000 1.975 46 A HA -0.012 4.296 4.320 -0.021 0.000 0.215 46 A C 0.212 178.015 177.584 0.364 0.000 1.170 46 A CA 1.338 53.506 52.037 0.219 0.000 0.656 46 A CB 0.080 19.141 19.000 0.102 0.000 0.821 46 A HN 0.641 nan 8.150 nan 0.000 0.449 47 D N -1.123 119.519 120.400 0.405 0.000 2.479 47 D HA 0.382 5.009 4.640 -0.021 0.000 0.246 47 D C 0.579 177.062 176.300 0.305 0.000 1.336 47 D CA -0.451 53.816 54.000 0.445 0.000 0.967 47 D CB 0.683 41.731 40.800 0.414 0.000 1.275 47 D HN 0.123 nan 8.370 nan 0.000 0.577 48 I N 2.196 122.884 120.570 0.197 0.000 2.142 48 I HA -0.211 3.946 4.170 -0.021 0.000 0.240 48 I C 2.466 178.519 176.117 -0.108 0.000 1.078 48 I CA 1.282 62.520 61.300 -0.102 0.000 1.343 48 I CB -0.100 37.737 38.000 -0.272 0.000 1.046 48 I HN 0.451 nan 8.210 nan 0.000 0.405 49 A N 0.685 123.483 122.820 -0.038 0.000 1.908 49 A HA -0.199 4.108 4.320 -0.021 0.000 0.218 49 A C 2.151 179.719 177.584 -0.026 0.000 1.181 49 A CA 1.605 53.606 52.037 -0.060 0.000 0.627 49 A CB -0.398 18.553 19.000 -0.081 0.000 0.818 49 A HN 0.363 nan 8.150 nan 0.000 0.445 50 K N -0.736 119.684 120.400 0.034 0.000 2.417 50 K HA 0.120 4.428 4.320 -0.021 0.000 0.196 50 K C -0.422 176.240 176.600 0.102 0.000 1.023 50 K CA 0.093 56.420 56.287 0.067 0.000 1.122 50 K CB 0.133 32.696 32.500 0.104 0.000 0.850 50 K HN 0.439 nan 8.250 nan 0.000 0.521 51 K N 1.474 121.930 120.400 0.095 0.000 3.035 51 K HA -0.177 4.131 4.320 -0.021 0.000 0.262 51 K C -0.715 176.116 176.600 0.386 0.000 1.024 51 K CA 0.572 56.977 56.287 0.198 0.000 0.748 51 K CB -0.997 31.576 32.500 0.121 0.000 1.247 51 K HN 0.201 nan 8.250 nan 0.000 0.482 52 Q N 0.534 120.546 119.800 0.355 0.000 2.296 52 Q HA 0.241 4.568 4.340 -0.021 0.000 0.257 52 Q C -2.109 174.009 176.000 0.197 0.000 0.942 52 Q CA -1.866 54.081 55.803 0.239 0.000 0.939 52 Q CB 1.116 29.972 28.738 0.196 0.000 1.198 52 Q HN 0.138 nan 8.270 nan 0.000 0.429 53 P HA 0.136 nan 4.420 nan 0.000 0.276 53 P C -0.220 177.064 177.300 -0.027 0.000 1.244 53 P CA -0.435 62.565 63.100 -0.167 0.000 0.801 53 P CB 1.018 32.617 31.700 -0.169 0.000 1.006 54 V N 2.200 122.111 119.914 -0.004 0.000 2.614 54 V HA 0.262 4.370 4.120 -0.021 0.000 0.291 54 V C 1.218 177.361 176.094 0.082 0.000 1.049 54 V CA 0.655 63.027 62.300 0.119 0.000 1.038 54 V CB 0.458 32.454 31.823 0.287 0.000 0.980 54 V HN 0.883 nan 8.190 nan 0.000 0.481 55 T N 1.374 115.982 114.554 0.089 0.000 2.831 55 T HA 0.359 4.697 4.350 -0.021 0.000 0.287 55 T C 0.430 175.155 174.700 0.043 0.000 1.070 55 T CA -0.735 61.385 62.100 0.034 0.000 1.010 55 T CB 1.688 70.554 68.868 -0.003 0.000 1.264 55 T HN 0.445 nan 8.240 nan 0.000 0.532 56 Q N -0.387 119.381 119.800 -0.052 0.000 2.488 56 Q HA -0.019 4.309 4.340 -0.021 0.000 0.211 56 Q C 1.232 177.160 176.000 -0.120 0.000 0.967 56 Q CA 1.004 56.722 55.803 -0.142 0.000 0.926 56 Q CB -0.107 28.433 28.738 -0.330 0.000 0.992 56 Q HN 0.561 nan 8.270 nan 0.000 0.506 57 Q N -0.707 119.049 119.800 -0.073 0.000 2.282 57 Q HA 0.099 4.427 4.340 -0.021 0.000 0.206 57 Q C -0.192 175.811 176.000 0.005 0.000 0.878 57 Q CA 0.220 55.973 55.803 -0.085 0.000 0.944 57 Q CB 1.016 29.684 28.738 -0.118 0.000 1.100 57 Q HN 0.051 nan 8.270 nan 0.000 0.509 58 T N 1.186 115.781 114.554 0.068 0.000 2.888 58 T HA 0.232 4.569 4.350 -0.021 0.000 0.301 58 T C -0.032 174.735 174.700 0.113 0.000 1.001 58 T CA -0.020 62.116 62.100 0.061 0.000 1.147 58 T CB 0.334 69.220 68.868 0.030 0.000 0.931 58 T HN 0.145 nan 8.240 nan 0.000 0.541 59 L N 3.915 125.166 121.223 0.046 0.000 2.292 59 L HA 0.515 4.842 4.340 -0.021 0.000 0.284 59 L C -0.549 176.341 176.870 0.033 0.000 1.065 59 L CA -0.519 54.375 54.840 0.089 0.000 0.806 59 L CB 0.462 42.520 42.059 -0.003 0.000 1.175 59 L HN 0.544 nan 8.230 nan 0.000 0.431 60 F N 0.637 120.648 119.950 0.102 0.000 2.522 60 F HA 0.352 4.868 4.527 -0.019 0.000 0.324 60 F C 0.389 176.002 175.800 -0.311 0.000 1.077 60 F CA -0.847 57.180 58.000 0.045 0.000 0.944 60 F CB 1.559 40.711 39.000 0.254 0.000 1.175 60 F HN 0.390 nan 8.300 nan 0.000 0.468 61 E N 2.995 122.710 120.200 -0.808 0.000 2.290 61 E HA 0.149 4.487 4.350 -0.021 0.000 0.277 61 E C 0.471 177.002 176.600 -0.115 0.000 1.035 61 E CA -0.035 56.055 56.400 -0.516 0.000 0.873 61 E CB 0.854 30.121 29.700 -0.721 0.000 1.029 61 E HN 0.624 nan 8.360 nan 0.000 0.419 62 L N 2.883 124.114 121.223 0.013 0.000 2.418 62 L HA 0.059 4.387 4.340 -0.021 0.000 0.218 62 L C 1.413 178.380 176.870 0.162 0.000 1.125 62 L CA 0.458 55.370 54.840 0.120 0.000 0.835 62 L CB -0.843 41.289 42.059 0.120 0.000 0.953 62 L HN 0.895 nan 8.230 nan 0.000 0.454 63 G N 0.467 109.364 108.800 0.162 0.000 2.582 63 G HA2 -0.383 3.564 3.960 -0.021 0.000 0.288 63 G HA3 -0.383 3.564 3.960 -0.021 0.000 0.288 63 G C 0.811 175.855 174.900 0.240 0.000 1.247 63 G CA 0.332 45.561 45.100 0.216 0.000 0.972 63 G HN 0.209 nan 8.290 nan 0.000 0.557 64 S N -0.262 115.580 115.700 0.237 0.000 2.493 64 S HA -0.006 4.452 4.470 -0.021 0.000 0.243 64 S C 2.353 177.075 174.600 0.204 0.000 0.991 64 S CA 1.302 59.654 58.200 0.252 0.000 0.957 64 S CB -0.137 63.247 63.200 0.307 0.000 0.756 64 S HN 0.768 nan 8.310 nan 0.000 0.521 65 V N 1.630 121.652 119.914 0.180 0.000 2.867 65 V HA -0.141 3.967 4.120 -0.021 0.000 0.260 65 V C 2.140 178.342 176.094 0.180 0.000 1.099 65 V CA 1.418 63.802 62.300 0.139 0.000 1.122 65 V CB -0.827 31.099 31.823 0.171 0.000 0.708 65 V HN 0.460 nan 8.190 nan 0.000 0.490 66 S N -0.180 115.658 115.700 0.229 0.000 2.419 66 S HA -0.239 4.218 4.470 -0.021 0.000 0.235 66 S C 1.907 176.663 174.600 0.260 0.000 1.019 66 S CA 1.325 59.694 58.200 0.282 0.000 0.982 66 S CB -0.274 63.028 63.200 0.171 0.000 0.789 66 S HN 0.648 nan 8.310 nan 0.000 0.490 67 K N 0.901 121.408 120.400 0.178 0.000 2.280 67 K HA -0.100 4.208 4.320 -0.021 0.000 0.202 67 K C 2.433 179.064 176.600 0.052 0.000 1.047 67 K CA 1.572 57.948 56.287 0.148 0.000 0.942 67 K CB -0.460 32.153 32.500 0.189 0.000 0.739 67 K HN 0.622 nan 8.250 nan 0.000 0.457 68 T N -1.232 113.251 114.554 -0.119 0.000 2.821 68 T HA -0.098 4.240 4.350 -0.021 0.000 0.267 68 T C 1.758 176.462 174.700 0.007 0.000 1.046 68 T CA 0.799 62.651 62.100 -0.414 0.000 1.139 68 T CB -0.385 67.811 68.868 -1.119 0.000 0.871 68 T HN 0.048 nan 8.240 nan 0.000 0.454 69 F N 2.092 122.089 119.950 0.079 0.000 2.146 69 F HA 0.030 4.545 4.527 -0.020 0.000 0.298 69 F C 3.029 178.886 175.800 0.095 0.000 1.096 69 F CA 1.335 59.341 58.000 0.010 0.000 1.275 69 F CB -1.006 37.880 39.000 -0.192 0.000 1.008 69 F HN 0.129 nan 8.300 nan 0.000 0.480 70 T N -0.562 114.187 114.554 0.325 0.000 2.746 70 T HA -0.140 4.197 4.350 -0.021 0.000 0.267 70 T C 2.347 177.231 174.700 0.308 0.000 1.039 70 T CA 1.412 63.712 62.100 0.333 0.000 1.142 70 T CB -0.996 68.065 68.868 0.322 0.000 0.866 70 T HN 0.450 nan 8.240 nan 0.000 0.444 71 G N 0.839 109.792 108.800 0.255 0.000 2.418 71 G HA2 -0.155 3.793 3.960 -0.021 0.000 0.217 71 G HA3 -0.155 3.793 3.960 -0.021 0.000 0.217 71 G C 1.688 176.749 174.900 0.268 0.000 1.158 71 G CA 0.742 45.992 45.100 0.250 0.000 0.771 71 G HN 0.436 nan 8.290 nan 0.000 0.545 72 V N 0.546 120.628 119.914 0.279 0.000 2.427 72 V HA -0.078 4.029 4.120 -0.021 0.000 0.248 72 V C 2.646 178.863 176.094 0.204 0.000 1.051 72 V CA 1.451 63.924 62.300 0.288 0.000 1.048 72 V CB -0.250 31.842 31.823 0.449 0.000 0.666 72 V HN 0.348 nan 8.190 nan 0.000 0.456 73 L N 1.311 122.628 121.223 0.157 0.000 2.083 73 L HA -0.011 4.317 4.340 -0.021 0.000 0.209 73 L C 2.300 179.181 176.870 0.019 0.000 1.083 73 L CA 2.391 57.243 54.840 0.020 0.000 0.752 73 L CB -1.191 40.794 42.059 -0.123 0.000 0.899 73 L HN 0.263 nan 8.230 nan 0.000 0.433 74 G N -1.148 107.714 108.800 0.102 0.000 2.402 74 G HA2 -0.184 3.764 3.960 -0.021 0.000 0.216 74 G HA3 -0.184 3.764 3.960 -0.021 0.000 0.216 74 G C 1.525 176.526 174.900 0.167 0.000 1.162 74 G CA 0.518 45.681 45.100 0.106 0.000 0.777 74 G HN 0.580 nan 8.290 nan 0.000 0.539 75 G N 0.679 109.594 108.800 0.193 0.000 2.440 75 G HA2 -0.250 3.698 3.960 -0.021 0.000 0.218 75 G HA3 -0.250 3.698 3.960 -0.021 0.000 0.218 75 G C 1.438 176.396 174.900 0.096 0.000 1.154 75 G CA 1.384 46.575 45.100 0.152 0.000 0.767 75 G HN 0.516 nan 8.290 nan 0.000 0.552 76 D N 0.463 120.909 120.400 0.075 0.000 2.144 76 D HA 0.042 4.670 4.640 -0.021 0.000 0.199 76 D C 2.638 178.947 176.300 0.014 0.000 0.984 76 D CA 1.395 55.419 54.000 0.039 0.000 0.834 76 D CB -0.243 40.571 40.800 0.024 0.000 0.955 76 D HN 0.249 nan 8.370 nan 0.000 0.465 77 A N 0.007 122.825 122.820 -0.004 0.000 1.930 77 A HA -0.079 4.229 4.320 -0.021 0.000 0.217 77 A C 2.300 179.887 177.584 0.005 0.000 1.175 77 A CA 0.977 52.998 52.037 -0.027 0.000 0.627 77 A CB -0.708 18.241 19.000 -0.085 0.000 0.815 77 A HN 0.384 nan 8.150 nan 0.000 0.443 78 I N -0.205 120.387 120.570 0.036 0.000 2.179 78 I HA -0.271 3.887 4.170 -0.021 0.000 0.242 78 I C 2.948 179.092 176.117 0.044 0.000 1.088 78 I CA 1.098 62.430 61.300 0.054 0.000 1.357 78 I CB -0.338 37.712 38.000 0.084 0.000 1.051 78 I HN 0.338 nan 8.210 nan 0.000 0.409 79 A N 0.690 123.535 122.820 0.042 0.000 1.972 79 A HA -0.185 4.122 4.320 -0.021 0.000 0.219 79 A C 2.309 179.906 177.584 0.022 0.000 1.169 79 A CA 1.434 53.490 52.037 0.033 0.000 0.635 79 A CB -0.562 18.457 19.000 0.032 0.000 0.810 79 A HN 0.347 nan 8.150 nan 0.000 0.446 80 R N -1.530 118.979 120.500 0.016 0.000 2.307 80 R HA 0.148 4.476 4.340 -0.021 0.000 0.199 80 R C 1.335 177.644 176.300 0.015 0.000 1.000 80 R CA 0.552 56.657 56.100 0.009 0.000 1.023 80 R CB -0.165 30.134 30.300 -0.002 0.000 0.908 80 R HN 0.702 nan 8.270 nan 0.000 0.473 81 G N 0.928 109.742 108.800 0.023 0.000 2.148 81 G HA2 -0.316 3.632 3.960 -0.021 0.000 0.254 81 G HA3 -0.316 3.632 3.960 -0.021 0.000 0.254 81 G C 0.539 175.462 174.900 0.039 0.000 0.981 81 G CA 0.541 45.659 45.100 0.031 0.000 0.670 81 G HN 0.447 nan 8.290 nan 0.000 0.528 82 E N -0.526 119.694 120.200 0.032 0.000 2.158 82 E HA 0.237 4.574 4.350 -0.021 0.000 0.191 82 E C 1.553 178.203 176.600 0.083 0.000 0.982 82 E CA 1.164 57.590 56.400 0.043 0.000 0.823 82 E CB 0.172 29.878 29.700 0.009 0.000 0.766 82 E HN 0.905 nan 8.360 nan 0.000 0.468 83 I N -2.817 117.790 120.570 0.062 0.000 3.191 83 I HA 0.493 4.650 4.170 -0.021 0.000 0.313 83 I C -1.375 174.801 176.117 0.098 0.000 1.193 83 I CA -1.229 60.131 61.300 0.099 0.000 0.968 83 I CB 2.318 40.273 38.000 -0.076 0.000 1.262 83 I HN -0.353 nan 8.210 nan 0.000 0.456 84 K N 2.565 123.044 120.400 0.132 0.000 2.378 84 K HA 0.491 4.799 4.320 -0.021 0.000 0.252 84 K C 0.079 176.744 176.600 0.109 0.000 0.931 84 K CA -0.770 55.581 56.287 0.106 0.000 0.794 84 K CB 2.955 35.513 32.500 0.097 0.000 1.181 84 K HN 0.623 nan 8.250 nan 0.000 0.425 85 L N 1.070 122.341 121.223 0.080 0.000 2.275 85 L HA -0.159 4.168 4.340 -0.021 0.000 0.215 85 L C 1.950 178.834 176.870 0.023 0.000 1.119 85 L CA 1.292 56.157 54.840 0.042 0.000 0.790 85 L CB -0.229 41.813 42.059 -0.029 0.000 0.919 85 L HN 0.695 nan 8.230 nan 0.000 0.443 86 S N -2.645 113.080 115.700 0.043 0.000 2.561 86 S HA -0.004 4.454 4.470 -0.021 0.000 0.225 86 S C 0.543 175.189 174.600 0.076 0.000 0.977 86 S CA -0.295 57.928 58.200 0.038 0.000 0.926 86 S CB -0.399 62.825 63.200 0.041 0.000 0.769 86 S HN 0.212 nan 8.310 nan 0.000 0.533 87 D N 4.429 124.900 120.400 0.119 0.000 2.424 87 D HA 0.258 4.886 4.640 -0.021 0.000 0.244 87 D C -2.239 174.168 176.300 0.180 0.000 1.134 87 D CA -1.448 52.651 54.000 0.165 0.000 0.881 87 D CB 0.794 41.777 40.800 0.306 0.000 1.191 87 D HN 0.229 nan 8.370 nan 0.000 0.445 88 P HA 0.038 nan 4.420 nan 0.000 0.274 88 P C 0.521 177.947 177.300 0.211 0.000 1.231 88 P CA -0.283 62.924 63.100 0.178 0.000 0.790 88 P CB 0.854 32.639 31.700 0.141 0.000 0.951 89 T N 0.813 115.512 114.554 0.241 0.000 2.759 89 T HA -0.137 4.201 4.350 -0.021 0.000 0.269 89 T C 1.723 176.509 174.700 0.144 0.000 1.042 89 T CA 2.550 64.767 62.100 0.196 0.000 1.140 89 T CB -1.060 67.932 68.868 0.206 0.000 0.864 89 T HN 0.653 nan 8.240 nan 0.000 0.455 90 T N 0.422 115.061 114.554 0.141 0.000 2.977 90 T HA -0.028 4.310 4.350 -0.021 0.000 0.271 90 T C 1.733 176.448 174.700 0.024 0.000 1.105 90 T CA 1.036 63.193 62.100 0.095 0.000 1.116 90 T CB -0.255 68.680 68.868 0.112 0.000 0.878 90 T HN 0.405 nan 8.240 nan 0.000 0.509 91 K N -0.065 120.303 120.400 -0.053 0.000 2.147 91 K HA -0.096 4.211 4.320 -0.021 0.000 0.205 91 K C 1.393 177.699 176.600 -0.490 0.000 1.049 91 K CA 1.211 57.326 56.287 -0.287 0.000 0.936 91 K CB -0.173 32.071 32.500 -0.426 0.000 0.722 91 K HN 0.512 nan 8.250 nan 0.000 0.446 92 Y N -2.221 118.108 120.300 0.048 0.000 2.503 92 Y HA 0.090 4.628 4.550 -0.021 0.000 0.277 92 Y C 0.145 176.199 175.900 0.257 0.000 1.102 92 Y CA -0.052 58.091 58.100 0.071 0.000 1.261 92 Y CB 0.495 38.926 38.460 -0.048 0.000 1.096 92 Y HN 0.041 nan 8.280 nan 0.000 0.546 93 W N 2.762 124.063 121.300 0.003 0.000 2.319 93 W HA 0.408 5.055 4.660 -0.021 0.000 0.288 93 W C -1.996 174.472 176.519 -0.086 0.000 0.959 93 W CA -3.365 53.941 57.345 -0.065 0.000 1.784 93 W CB 0.556 29.931 29.460 -0.143 0.000 1.848 93 W HN -0.145 nan 8.180 nan 0.000 0.408 94 P HA -0.179 nan 4.420 nan 0.000 0.225 94 P C 0.719 178.028 177.300 0.014 0.000 1.148 94 P CA 1.497 64.621 63.100 0.041 0.000 0.779 94 P CB 0.552 32.257 31.700 0.009 0.000 0.780 95 E N -0.147 120.036 120.200 -0.027 0.000 2.409 95 E HA -0.013 4.325 4.350 -0.021 0.000 0.198 95 E C 0.938 177.510 176.600 -0.046 0.000 1.024 95 E CA 0.301 56.657 56.400 -0.073 0.000 0.861 95 E CB -0.672 28.915 29.700 -0.187 0.000 0.788 95 E HN 0.311 nan 8.360 nan 0.000 0.521 96 L N 2.094 123.302 121.223 -0.025 0.000 2.384 96 L HA 0.064 4.391 4.340 -0.021 0.000 0.258 96 L C 1.009 177.892 176.870 0.021 0.000 1.266 96 L CA 0.008 54.789 54.840 -0.098 0.000 1.162 96 L CB -0.177 41.668 42.059 -0.358 0.000 1.375 96 L HN 0.223 nan 8.230 nan 0.000 0.420 97 T N -2.423 112.169 114.554 0.064 0.000 3.081 97 T HA 0.157 4.494 4.350 -0.021 0.000 0.255 97 T C 0.998 175.794 174.700 0.160 0.000 1.113 97 T CA 0.104 62.265 62.100 0.102 0.000 1.082 97 T CB 0.222 69.128 68.868 0.064 0.000 0.939 97 T HN 0.416 nan 8.240 nan 0.000 0.506 98 A N 1.745 124.701 122.820 0.227 0.000 2.511 98 A HA 0.280 4.587 4.320 -0.021 0.000 0.242 98 A C 1.322 179.073 177.584 0.279 0.000 1.069 98 A CA -0.307 51.883 52.037 0.255 0.000 0.763 98 A CB 0.199 19.392 19.000 0.322 0.000 1.001 98 A HN 0.459 nan 8.150 nan 0.000 0.498 99 K N 0.893 121.385 120.400 0.152 0.000 2.280 99 K HA -0.160 4.148 4.320 -0.021 0.000 0.202 99 K C 1.941 178.582 176.600 0.068 0.000 1.047 99 K CA 1.368 57.720 56.287 0.108 0.000 0.942 99 K CB 0.060 32.591 32.500 0.052 0.000 0.739 99 K HN 0.906 nan 8.250 nan 0.000 0.457 100 Q N -0.172 119.630 119.800 0.003 0.000 2.437 100 Q HA -0.172 4.155 4.340 -0.021 0.000 0.210 100 Q C 1.006 176.878 176.000 -0.213 0.000 0.972 100 Q CA 1.183 56.875 55.803 -0.184 0.000 0.903 100 Q CB -0.371 28.121 28.738 -0.409 0.000 0.967 100 Q HN 0.462 nan 8.270 nan 0.000 0.486 101 W N 1.891 123.261 121.300 0.116 0.000 2.905 101 W HA 0.144 4.791 4.660 -0.021 0.000 0.251 101 W C 0.204 176.799 176.519 0.126 0.000 1.305 101 W CA -0.466 56.975 57.345 0.159 0.000 1.465 101 W CB 0.146 29.707 29.460 0.169 0.000 1.122 101 W HN -0.014 nan 8.180 nan 0.000 0.659 102 N N 0.783 119.618 118.700 0.224 0.000 2.452 102 N HA 0.205 4.932 4.740 -0.021 0.000 0.266 102 N C 1.103 176.695 175.510 0.138 0.000 1.209 102 N CA 1.568 54.721 53.050 0.171 0.000 0.929 102 N CB 0.838 39.395 38.487 0.117 0.000 1.063 102 N HN 0.243 nan 8.380 nan 0.000 0.472 103 G N 1.766 110.667 108.800 0.169 0.000 2.194 103 G HA2 -0.246 3.701 3.960 -0.021 0.000 0.236 103 G HA3 -0.246 3.701 3.960 -0.021 0.000 0.236 103 G C 0.105 175.155 174.900 0.249 0.000 0.987 103 G CA -0.429 44.775 45.100 0.174 0.000 0.635 103 G HN 0.546 nan 8.290 nan 0.000 0.520 104 I N 2.976 123.709 120.570 0.273 0.000 2.312 104 I HA 0.415 4.573 4.170 -0.021 0.000 0.291 104 I C 1.144 177.523 176.117 0.437 0.000 1.031 104 I CA 0.128 61.658 61.300 0.382 0.000 1.293 104 I CB 1.230 39.380 38.000 0.250 0.000 1.403 104 I HN 0.306 nan 8.210 nan 0.000 0.484 105 T N 3.036 117.881 114.554 0.487 0.000 2.923 105 T HA 0.454 4.792 4.350 -0.021 0.000 0.281 105 T C 1.214 175.994 174.700 0.133 0.000 0.995 105 T CA -0.882 61.334 62.100 0.192 0.000 0.985 105 T CB 1.488 70.352 68.868 -0.007 0.000 1.114 105 T HN 0.413 nan 8.240 nan 0.000 0.548 106 L N 0.295 121.585 121.223 0.111 0.000 2.127 106 L HA -0.031 4.296 4.340 -0.021 0.000 0.211 106 L C 2.546 179.382 176.870 -0.057 0.000 1.089 106 L CA 0.966 55.881 54.840 0.124 0.000 0.757 106 L CB -0.774 41.403 42.059 0.196 0.000 0.899 106 L HN 0.614 nan 8.230 nan 0.000 0.434 107 L N -0.594 120.543 121.223 -0.143 0.000 2.012 107 L HA -0.257 4.071 4.340 -0.021 0.000 0.210 107 L C 2.721 179.500 176.870 -0.152 0.000 1.073 107 L CA 1.904 56.595 54.840 -0.248 0.000 0.748 107 L CB -0.767 41.161 42.059 -0.219 0.000 0.891 107 L HN 0.247 nan 8.230 nan 0.000 0.431 108 H N -0.285 118.818 119.070 0.054 0.000 2.353 108 H HA -0.117 4.426 4.556 -0.021 0.000 0.300 108 H C 2.378 177.661 175.328 -0.075 0.000 1.090 108 H CA 2.023 58.091 56.048 0.032 0.000 1.327 108 H CB -0.489 29.315 29.762 0.070 0.000 1.383 108 H HN 0.382 nan 8.280 nan 0.000 0.508 109 L N 0.127 121.379 121.223 0.048 0.000 2.046 109 L HA -0.119 4.209 4.340 -0.021 0.000 0.208 109 L C 2.833 179.563 176.870 -0.233 0.000 1.077 109 L CA 1.011 55.835 54.840 -0.028 0.000 0.747 109 L CB -0.553 41.538 42.059 0.053 0.000 0.896 109 L HN 0.207 nan 8.230 nan 0.000 0.432 110 A N -0.299 122.223 122.820 -0.496 0.000 2.015 110 A HA -0.149 4.159 4.320 -0.021 0.000 0.219 110 A C 2.071 179.208 177.584 -0.745 0.000 1.163 110 A CA 1.960 53.474 52.037 -0.872 0.000 0.646 110 A CB -0.641 17.431 19.000 -1.546 0.000 0.806 110 A HN 0.524 nan 8.150 nan 0.000 0.448 111 T N -6.461 107.767 114.554 -0.542 0.000 3.129 111 T HA 0.321 4.659 4.350 -0.021 0.000 0.267 111 T C 0.282 174.746 174.700 -0.393 0.000 1.018 111 T CA 0.236 62.062 62.100 -0.457 0.000 0.903 111 T CB -0.767 68.124 68.868 0.039 0.000 1.067 111 T HN 0.674 nan 8.240 nan 0.000 0.549 112 Y N 0.991 121.265 120.300 -0.044 0.000 4.272 112 Y HA -0.277 4.261 4.550 -0.021 0.000 0.232 112 Y C 1.193 177.053 175.900 -0.067 0.000 1.149 112 Y CA 0.567 58.645 58.100 -0.035 0.000 1.961 112 Y CB -2.932 35.537 38.460 0.016 0.000 1.611 112 Y HN 0.590 nan 8.280 nan 0.000 0.682 113 T N -4.231 110.297 114.554 -0.044 0.000 3.174 113 T HA 0.649 4.987 4.350 -0.021 0.000 0.269 113 T C 1.372 176.025 174.700 -0.078 0.000 1.017 113 T CA 0.150 62.148 62.100 -0.171 0.000 0.899 113 T CB 0.779 69.269 68.868 -0.629 0.000 1.077 113 T HN 0.480 nan 8.240 nan 0.000 0.552 114 A N 1.314 124.145 122.820 0.018 0.000 2.121 114 A HA 0.555 4.862 4.320 -0.021 0.000 0.218 114 A C 1.904 179.539 177.584 0.084 0.000 1.154 114 A CA 0.671 52.702 52.037 -0.011 0.000 0.679 114 A CB -0.824 18.161 19.000 -0.024 0.000 0.795 114 A HN 1.452 nan 8.150 nan 0.000 0.458 115 G N -3.178 105.755 108.800 0.222 0.000 2.157 115 G HA2 0.399 4.346 3.960 -0.021 0.000 0.114 115 G HA3 0.399 4.346 3.960 -0.021 0.000 0.114 115 G C 0.979 176.046 174.900 0.278 0.000 1.041 115 G CA 0.326 45.629 45.100 0.338 0.000 0.714 115 G HN 1.987 nan 8.290 nan 0.000 0.492 116 G N -0.700 108.288 108.800 0.312 0.000 2.207 116 G HA2 -0.094 3.854 3.960 -0.021 0.000 0.216 116 G HA3 -0.094 3.854 3.960 -0.021 0.000 0.216 116 G C 0.413 175.445 174.900 0.221 0.000 1.053 116 G CA 0.041 45.175 45.100 0.057 0.000 0.764 116 G HN 1.227 nan 8.290 nan 0.000 0.495 117 L N 0.435 121.661 121.223 0.005 0.000 2.483 117 L HA 0.233 4.560 4.340 -0.021 0.000 0.276 117 L C -1.314 175.508 176.870 -0.080 0.000 1.213 117 L CA -1.396 53.192 54.840 -0.419 0.000 0.843 117 L CB 0.461 42.242 42.059 -0.464 0.000 1.107 117 L HN 0.017 nan 8.230 nan 0.000 0.487 118 P HA 0.002 nan 4.420 nan 0.000 0.266 118 P C 0.635 177.976 177.300 0.068 0.000 1.195 118 P CA -0.064 63.084 63.100 0.080 0.000 0.768 118 P CB 0.562 32.373 31.700 0.186 0.000 0.838 119 L N 0.762 122.020 121.223 0.059 0.000 2.012 119 L HA -0.188 4.140 4.340 -0.021 0.000 0.210 119 L C 0.955 177.838 176.870 0.023 0.000 1.073 119 L CA 1.815 56.671 54.840 0.026 0.000 0.748 119 L CB -0.541 41.548 42.059 0.051 0.000 0.891 119 L HN 0.496 nan 8.230 nan 0.000 0.431 120 Q N -1.230 118.594 119.800 0.041 0.000 2.345 120 Q HA 0.448 4.776 4.340 -0.021 0.000 0.268 120 Q C -0.895 175.096 176.000 -0.015 0.000 1.054 120 Q CA -0.557 55.257 55.803 0.018 0.000 0.835 120 Q CB 2.904 31.640 28.738 -0.003 0.000 1.339 120 Q HN -0.151 nan 8.270 nan 0.000 0.447 121 V N 3.399 123.258 119.914 -0.091 0.000 2.530 121 V HA 0.236 4.343 4.120 -0.021 0.000 0.282 121 V C -2.066 173.851 176.094 -0.294 0.000 1.048 121 V CA -1.481 60.597 62.300 -0.370 0.000 0.997 121 V CB 0.605 32.219 31.823 -0.348 0.000 0.987 121 V HN 0.674 nan 8.190 nan 0.000 0.477 122 P HA 0.092 nan 4.420 nan 0.000 0.267 122 P C 0.301 177.509 177.300 -0.154 0.000 1.200 122 P CA -0.111 62.879 63.100 -0.185 0.000 0.772 122 P CB 0.530 32.140 31.700 -0.151 0.000 0.855 123 D N 1.312 121.666 120.400 -0.077 0.000 2.221 123 D HA -0.180 4.448 4.640 -0.021 0.000 0.204 123 D C 1.549 177.819 176.300 -0.049 0.000 0.982 123 D CA 1.210 55.182 54.000 -0.047 0.000 0.857 123 D CB -0.205 40.583 40.800 -0.019 0.000 0.934 123 D HN 0.655 nan 8.370 nan 0.000 0.475 124 E N 0.281 120.450 120.200 -0.053 0.000 2.418 124 E HA -0.055 4.283 4.350 -0.021 0.000 0.197 124 E C 0.104 176.672 176.600 -0.054 0.000 1.026 124 E CA 0.293 56.670 56.400 -0.038 0.000 0.862 124 E CB 0.226 29.915 29.700 -0.020 0.000 0.799 124 E HN -0.052 nan 8.360 nan 0.000 0.518 125 V N 2.039 121.888 119.914 -0.107 0.000 2.368 125 V HA 0.129 4.236 4.120 -0.021 0.000 0.266 125 V C 0.402 176.441 176.094 -0.091 0.000 1.045 125 V CA -0.143 62.081 62.300 -0.127 0.000 0.899 125 V CB 1.102 32.745 31.823 -0.299 0.000 1.006 125 V HN 0.207 nan 8.190 nan 0.000 0.470 126 K N 2.157 122.530 120.400 -0.045 0.000 2.410 126 K HA 0.184 4.491 4.320 -0.021 0.000 0.204 126 K C 1.073 177.667 176.600 -0.010 0.000 1.268 126 K CA 0.317 56.588 56.287 -0.027 0.000 0.896 126 K CB 0.305 32.795 32.500 -0.017 0.000 1.401 126 K HN 0.664 nan 8.250 nan 0.000 0.479 127 S N 0.765 116.462 115.700 -0.005 0.000 2.634 127 S HA 0.048 4.506 4.470 -0.021 0.000 0.261 127 S C 1.374 175.980 174.600 0.010 0.000 1.271 127 S CA -0.081 58.119 58.200 -0.000 0.000 0.985 127 S CB 1.394 64.590 63.200 -0.007 0.000 0.968 127 S HN 0.257 nan 8.310 nan 0.000 0.568 128 S N 1.060 116.758 115.700 -0.003 0.000 2.368 128 S HA -0.171 4.287 4.470 -0.021 0.000 0.225 128 S C 2.046 176.611 174.600 -0.059 0.000 1.030 128 S CA 1.262 59.449 58.200 -0.021 0.000 0.999 128 S CB -1.510 61.654 63.200 -0.060 0.000 0.844 128 S HN 1.053 nan 8.310 nan 0.000 0.459 129 S N 2.332 118.000 115.700 -0.054 0.000 2.383 129 S HA -0.136 4.322 4.470 -0.021 0.000 0.227 129 S C 1.445 176.043 174.600 -0.002 0.000 1.026 129 S CA 1.147 59.315 58.200 -0.053 0.000 0.981 129 S CB -0.777 62.397 63.200 -0.042 0.000 0.818 129 S HN 0.415 nan 8.310 nan 0.000 0.472 130 D N 1.489 121.899 120.400 0.016 0.000 2.149 130 D HA -0.017 4.611 4.640 -0.021 0.000 0.198 130 D C 1.826 178.185 176.300 0.098 0.000 0.990 130 D CA 0.706 54.731 54.000 0.041 0.000 0.839 130 D CB -0.483 40.324 40.800 0.012 0.000 0.948 130 D HN 0.295 nan 8.370 nan 0.000 0.460 131 L N 0.417 121.712 121.223 0.119 0.000 2.056 131 L HA -0.078 4.250 4.340 -0.021 0.000 0.207 131 L C 2.146 179.261 176.870 0.409 0.000 1.078 131 L CA 1.067 56.071 54.840 0.272 0.000 0.749 131 L CB -0.661 41.606 42.059 0.346 0.000 0.901 131 L HN 0.024 nan 8.230 nan 0.000 0.433 132 L N -0.638 120.697 121.223 0.187 0.000 2.046 132 L HA -0.198 4.129 4.340 -0.021 0.000 0.208 132 L C 2.652 179.633 176.870 0.185 0.000 1.077 132 L CA 1.689 56.600 54.840 0.117 0.000 0.747 132 L CB -0.626 41.333 42.059 -0.167 0.000 0.896 132 L HN 0.195 nan 8.230 nan 0.000 0.432 133 R N -1.380 119.205 120.500 0.142 0.000 2.083 133 R HA -0.229 4.099 4.340 -0.021 0.000 0.237 133 R C 2.314 178.739 176.300 0.207 0.000 1.137 133 R CA 2.040 58.226 56.100 0.144 0.000 0.951 133 R CB -0.755 29.611 30.300 0.109 0.000 0.851 133 R HN 0.470 nan 8.270 nan 0.000 0.434 134 F N 0.427 120.410 119.950 0.054 0.000 2.095 134 F HA -0.270 4.246 4.527 -0.019 0.000 0.298 134 F C 1.691 177.530 175.800 0.065 0.000 1.104 134 F CA 1.521 59.513 58.000 -0.014 0.000 1.232 134 F CB -0.516 38.377 39.000 -0.178 0.000 0.987 134 F HN -0.016 nan 8.300 nan 0.000 0.475 135 Y N 0.451 120.820 120.300 0.114 0.000 2.314 135 Y HA -0.137 4.401 4.550 -0.020 0.000 0.293 135 Y C 2.613 178.773 175.900 0.432 0.000 1.129 135 Y CA 1.377 59.575 58.100 0.164 0.000 1.201 135 Y CB -0.859 37.700 38.460 0.165 0.000 0.999 135 Y HN 0.139 nan 8.280 nan 0.000 0.541 136 Q N 0.071 120.112 119.800 0.403 0.000 2.119 136 Q HA -0.163 4.164 4.340 -0.021 0.000 0.201 136 Q C 1.409 177.592 176.000 0.304 0.000 0.972 136 Q CA 1.393 57.412 55.803 0.360 0.000 0.847 136 Q CB -0.492 28.364 28.738 0.198 0.000 0.903 136 Q HN 0.664 nan 8.270 nan 0.000 0.433 137 N N -0.686 118.141 118.700 0.211 0.000 2.446 137 N HA -0.069 4.659 4.740 -0.021 0.000 0.179 137 N C 0.055 175.628 175.510 0.105 0.000 1.054 137 N CA -0.351 52.776 53.050 0.128 0.000 0.905 137 N CB 0.097 38.644 38.487 0.100 0.000 0.973 137 N HN 0.171 nan 8.380 nan 0.000 0.448 138 W N 2.965 124.218 121.300 -0.079 0.000 2.264 138 W HA 0.027 4.675 4.660 -0.021 0.000 0.331 138 W C -0.600 175.845 176.519 -0.122 0.000 1.364 138 W CA -0.083 57.166 57.345 -0.159 0.000 1.253 138 W CB 0.528 29.850 29.460 -0.229 0.000 1.215 138 W HN -0.046 nan 8.180 nan 0.000 0.561 139 Q N 8.683 127.988 119.800 -0.825 0.000 2.368 139 Q HA 0.294 4.622 4.340 -0.021 0.000 0.263 139 Q C -2.065 173.137 176.000 -1.330 0.000 1.009 139 Q CA -2.073 53.180 55.803 -0.916 0.000 0.818 139 Q CB 1.126 29.587 28.738 -0.462 0.000 1.239 139 Q HN 0.387 nan 8.270 nan 0.000 0.464 140 P HA 0.083 nan 4.420 nan 0.000 0.271 140 P C -0.122 176.764 177.300 -0.690 0.000 1.216 140 P CA 0.043 62.446 63.100 -1.163 0.000 0.776 140 P CB 1.062 32.175 31.700 -0.978 0.000 0.881 141 A N 2.950 125.336 122.820 -0.724 0.000 2.021 141 A HA 0.102 4.410 4.320 -0.021 0.000 0.216 141 A C 0.383 177.596 177.584 -0.619 0.000 1.163 141 A CA 0.651 52.196 52.037 -0.820 0.000 0.676 141 A CB -0.218 17.961 19.000 -1.367 0.000 0.818 141 A HN 0.582 nan 8.150 nan 0.000 0.453 142 W N -2.408 118.829 121.300 -0.105 0.000 3.029 142 W HA 0.696 5.344 4.660 -0.021 0.000 0.339 142 W C 0.087 176.537 176.519 -0.116 0.000 1.198 142 W CA -1.439 55.851 57.345 -0.092 0.000 1.148 142 W CB 0.814 30.236 29.460 -0.063 0.000 1.451 142 W HN 0.142 nan 8.180 nan 0.000 0.564 143 A N 2.231 125.139 122.820 0.147 0.000 2.366 143 A HA 0.562 4.870 4.320 -0.021 0.000 0.249 143 A C -2.252 175.333 177.584 0.001 0.000 1.084 143 A CA -0.909 51.146 52.037 0.031 0.000 0.794 143 A CB -0.734 18.281 19.000 0.026 0.000 1.034 143 A HN 0.197 nan 8.150 nan 0.000 0.491 144 P HA 0.286 nan 4.420 nan 0.000 0.268 144 P C 0.795 177.940 177.300 -0.259 0.000 1.205 144 P CA 1.721 64.623 63.100 -0.330 0.000 0.771 144 P CB 0.558 31.974 31.700 -0.473 0.000 0.858 145 G N 1.768 110.373 108.800 -0.324 0.000 2.176 145 G HA2 -0.268 3.680 3.960 -0.021 0.000 0.252 145 G HA3 -0.268 3.680 3.960 -0.021 0.000 0.252 145 G C 0.681 175.526 174.900 -0.092 0.000 1.024 145 G CA 0.715 45.771 45.100 -0.073 0.000 0.755 145 G HN 0.666 nan 8.290 nan 0.000 0.507 146 T N -4.627 109.832 114.554 -0.158 0.000 3.019 146 T HA 0.455 4.793 4.350 -0.021 0.000 0.247 146 T C 0.686 175.225 174.700 -0.269 0.000 0.992 146 T CA 0.956 62.974 62.100 -0.136 0.000 1.036 146 T CB 0.583 69.401 68.868 -0.084 0.000 1.063 146 T HN 0.488 nan 8.240 nan 0.000 0.476 147 Q N 0.307 119.899 119.800 -0.347 0.000 2.389 147 Q HA 0.513 4.841 4.340 -0.021 0.000 0.277 147 Q C -1.483 174.334 176.000 -0.306 0.000 1.082 147 Q CA -0.871 54.644 55.803 -0.481 0.000 0.810 147 Q CB 3.196 31.277 28.738 -1.094 0.000 1.374 147 Q HN 0.217 nan 8.270 nan 0.000 0.422 148 R N 1.796 122.155 120.500 -0.235 0.000 2.346 148 R HA 0.549 4.877 4.340 -0.021 0.000 0.311 148 R C -1.550 174.782 176.300 0.054 0.000 0.983 148 R CA -0.520 55.544 56.100 -0.061 0.000 0.880 148 R CB 0.654 30.939 30.300 -0.024 0.000 1.100 148 R HN 0.493 nan 8.270 nan 0.000 0.453 149 L N 5.823 127.160 121.223 0.190 0.000 2.471 149 L HA 0.257 4.585 4.340 -0.021 0.000 0.263 149 L C -1.395 175.551 176.870 0.127 0.000 0.985 149 L CA -0.651 54.321 54.840 0.220 0.000 0.868 149 L CB 1.060 43.355 42.059 0.394 0.000 1.203 149 L HN 0.644 nan 8.230 nan 0.000 0.429 150 Y N 4.721 124.925 120.300 -0.160 0.000 2.810 150 Y HA 0.360 4.897 4.550 -0.021 0.000 0.332 150 Y C 0.083 175.815 175.900 -0.280 0.000 1.243 150 Y CA 0.991 58.764 58.100 -0.544 0.000 1.537 150 Y CB 0.519 38.715 38.460 -0.440 0.000 1.265 150 Y HN 0.834 nan 8.280 nan 0.000 0.572 151 A N 5.417 127.747 122.820 -0.817 0.000 2.532 151 A HA 0.275 4.583 4.320 -0.021 0.000 0.296 151 A C -0.212 177.229 177.584 -0.238 0.000 1.058 151 A CA -0.901 50.936 52.037 -0.333 0.000 0.729 151 A CB 0.830 19.806 19.000 -0.039 0.000 1.285 151 A HN 0.785 nan 8.150 nan 0.000 0.396 152 N N 1.065 119.674 118.700 -0.152 0.000 2.244 152 N HA -0.139 4.589 4.740 -0.021 0.000 0.183 152 N C 1.990 177.543 175.510 0.071 0.000 1.016 152 N CA 1.946 54.994 53.050 -0.004 0.000 0.866 152 N CB -0.090 38.454 38.487 0.095 0.000 0.980 152 N HN 0.840 nan 8.380 nan 0.000 0.430 153 S N -1.198 114.564 115.700 0.103 0.000 2.515 153 S HA 0.055 4.512 4.470 -0.021 0.000 0.231 153 S C 1.983 176.717 174.600 0.224 0.000 0.987 153 S CA 0.835 59.172 58.200 0.227 0.000 0.936 153 S CB 0.006 63.392 63.200 0.309 0.000 0.766 153 S HN 0.179 nan 8.310 nan 0.000 0.528 154 S N 1.223 116.996 115.700 0.121 0.000 2.339 154 S HA 0.255 4.713 4.470 -0.021 0.000 0.213 154 S C 1.618 176.248 174.600 0.050 0.000 1.033 154 S CA 0.464 58.711 58.200 0.078 0.000 0.950 154 S CB -0.545 62.728 63.200 0.121 0.000 0.893 154 S HN 0.566 nan 8.310 nan 0.000 0.492 155 I N 1.256 121.866 120.570 0.067 0.000 2.614 155 I HA 0.006 4.164 4.170 -0.021 0.000 0.258 155 I C 2.062 178.225 176.117 0.078 0.000 1.189 155 I CA 1.099 62.431 61.300 0.052 0.000 1.462 155 I CB -0.569 37.456 38.000 0.042 0.000 1.092 155 I HN 0.478 nan 8.210 nan 0.000 0.442 156 G N 1.030 109.849 108.800 0.031 0.000 2.421 156 G HA2 -0.291 3.657 3.960 -0.021 0.000 0.216 156 G HA3 -0.291 3.657 3.960 -0.021 0.000 0.216 156 G C 1.523 176.349 174.900 -0.123 0.000 1.171 156 G CA 0.807 45.869 45.100 -0.063 0.000 0.775 156 G HN 0.380 nan 8.290 nan 0.000 0.543 157 L N -0.170 120.996 121.223 -0.094 0.000 2.083 157 L HA 0.114 4.442 4.340 -0.021 0.000 0.209 157 L C 2.426 179.121 176.870 -0.292 0.000 1.083 157 L CA 1.511 56.171 54.840 -0.299 0.000 0.752 157 L CB -0.721 41.034 42.059 -0.506 0.000 0.899 157 L HN 0.233 nan 8.230 nan 0.000 0.433 158 F N 0.398 120.188 119.950 -0.267 0.000 2.095 158 F HA -0.097 4.418 4.527 -0.021 0.000 0.298 158 F C 2.170 177.846 175.800 -0.207 0.000 1.104 158 F CA 1.807 59.665 58.000 -0.237 0.000 1.232 158 F CB -1.056 37.837 39.000 -0.178 0.000 0.987 158 F HN 0.112 nan 8.300 nan 0.000 0.475 159 G N -0.321 108.294 108.800 -0.308 0.000 2.418 159 G HA2 -0.212 3.736 3.960 -0.021 0.000 0.217 159 G HA3 -0.212 3.736 3.960 -0.021 0.000 0.217 159 G C 1.826 176.554 174.900 -0.287 0.000 1.158 159 G CA 0.907 45.821 45.100 -0.310 0.000 0.771 159 G HN 0.660 nan 8.290 nan 0.000 0.545 160 A N 0.488 123.095 122.820 -0.356 0.000 1.902 160 A HA 0.118 4.425 4.320 -0.021 0.000 0.217 160 A C 2.418 179.843 177.584 -0.264 0.000 1.181 160 A CA 1.260 53.144 52.037 -0.255 0.000 0.623 160 A CB -0.336 18.519 19.000 -0.241 0.000 0.818 160 A HN 0.360 nan 8.150 nan 0.000 0.443 161 L N -1.083 119.874 121.223 -0.443 0.000 2.179 161 L HA -0.062 4.266 4.340 -0.021 0.000 0.208 161 L C 2.989 179.517 176.870 -0.570 0.000 1.096 161 L CA 0.770 55.317 54.840 -0.490 0.000 0.779 161 L CB -0.559 41.143 42.059 -0.595 0.000 0.922 161 L HN 0.408 nan 8.230 nan 0.000 0.443 162 A N 0.396 122.825 122.820 -0.652 0.000 2.019 162 A HA -0.137 4.171 4.320 -0.021 0.000 0.219 162 A C 2.111 179.475 177.584 -0.368 0.000 1.164 162 A CA 1.822 53.472 52.037 -0.645 0.000 0.644 162 A CB -0.671 17.789 19.000 -0.901 0.000 0.805 162 A HN 0.349 nan 8.150 nan 0.000 0.449 163 V N -3.579 116.193 119.914 -0.236 0.000 3.649 163 V HA 0.108 4.216 4.120 -0.021 0.000 0.275 163 V C 1.596 177.645 176.094 -0.075 0.000 1.281 163 V CA 0.956 63.177 62.300 -0.131 0.000 1.143 163 V CB -0.462 31.323 31.823 -0.064 0.000 0.892 163 V HN 0.399 nan 8.190 nan 0.000 0.441 164 K N 1.334 121.690 120.400 -0.073 0.000 2.032 164 K HA -0.070 4.238 4.320 -0.021 0.000 0.209 164 K C -0.005 176.626 176.600 0.051 0.000 1.048 164 K CA 2.120 58.425 56.287 0.030 0.000 0.927 164 K CB -1.398 31.174 32.500 0.120 0.000 0.712 164 K HN 0.472 nan 8.250 nan 0.000 0.441 165 P HA -0.147 nan 4.420 nan 0.000 0.219 165 P C 1.348 178.660 177.300 0.020 0.000 1.146 165 P CA 1.378 64.518 63.100 0.067 0.000 0.808 165 P CB -0.004 31.752 31.700 0.092 0.000 0.779 166 S N -1.234 114.460 115.700 -0.011 0.000 2.419 166 S HA -0.004 4.453 4.470 -0.021 0.000 0.233 166 S C 1.881 176.470 174.600 -0.019 0.000 1.016 166 S CA 1.135 59.318 58.200 -0.027 0.000 0.974 166 S CB -1.565 61.600 63.200 -0.059 0.000 0.786 166 S HN 0.297 nan 8.310 nan 0.000 0.492 167 G N 0.457 109.252 108.800 -0.007 0.000 2.159 167 G HA2 -0.219 3.729 3.960 -0.021 0.000 0.256 167 G HA3 -0.219 3.729 3.960 -0.021 0.000 0.256 167 G C -0.077 174.814 174.900 -0.014 0.000 0.977 167 G CA 0.525 45.623 45.100 -0.004 0.000 0.652 167 G HN 0.591 nan 8.290 nan 0.000 0.531 168 L N 1.038 122.244 121.223 -0.028 0.000 2.334 168 L HA 0.700 5.028 4.340 -0.021 0.000 0.270 168 L C 1.299 178.152 176.870 -0.028 0.000 1.018 168 L CA -0.529 54.287 54.840 -0.040 0.000 0.811 168 L CB 1.733 43.747 42.059 -0.075 0.000 1.271 168 L HN 0.333 nan 8.230 nan 0.000 0.443 169 S N -0.172 115.514 115.700 -0.023 0.000 2.600 169 S HA 0.082 4.540 4.470 -0.021 0.000 0.265 169 S C 0.804 175.405 174.600 0.002 0.000 1.325 169 S CA -0.336 57.870 58.200 0.011 0.000 1.002 169 S CB 0.514 63.720 63.200 0.010 0.000 0.921 169 S HN 0.559 nan 8.310 nan 0.000 0.554 170 F N 1.141 121.033 119.950 -0.097 0.000 2.126 170 F HA -0.087 4.428 4.527 -0.021 0.000 0.299 170 F C 2.499 178.204 175.800 -0.158 0.000 1.096 170 F CA 2.184 60.104 58.000 -0.133 0.000 1.255 170 F CB -0.401 38.521 39.000 -0.130 0.000 0.997 170 F HN 0.943 nan 8.300 nan 0.000 0.479 171 E N -0.339 119.853 120.200 -0.014 0.000 2.077 171 E HA -0.322 4.016 4.350 -0.021 0.000 0.193 171 E C 2.201 178.667 176.600 -0.224 0.000 0.989 171 E CA 1.367 57.695 56.400 -0.121 0.000 0.800 171 E CB -0.281 29.422 29.700 0.004 0.000 0.746 171 E HN 0.459 nan 8.360 nan 0.000 0.452 172 Q N 0.476 120.183 119.800 -0.155 0.000 2.119 172 Q HA -0.079 4.248 4.340 -0.021 0.000 0.201 172 Q C 1.840 177.703 176.000 -0.229 0.000 0.972 172 Q CA 1.904 57.615 55.803 -0.152 0.000 0.847 172 Q CB -0.425 28.258 28.738 -0.092 0.000 0.903 172 Q HN 0.361 nan 8.270 nan 0.000 0.433 173 A N -0.063 122.588 122.820 -0.282 0.000 1.877 173 A HA -0.182 4.126 4.320 -0.021 0.000 0.216 173 A C 2.078 179.391 177.584 -0.452 0.000 1.186 173 A CA 1.824 53.668 52.037 -0.322 0.000 0.620 173 A CB -0.653 18.151 19.000 -0.327 0.000 0.822 173 A HN 0.514 nan 8.150 nan 0.000 0.443 174 M N -0.095 119.095 119.600 -0.683 0.000 2.117 174 M HA -0.190 4.278 4.480 -0.021 0.000 0.262 174 M C 2.129 177.871 176.300 -0.929 0.000 1.065 174 M CA 1.953 56.712 55.300 -0.901 0.000 1.114 174 M CB -0.589 31.310 32.600 -1.168 0.000 1.361 174 M HN 0.537 nan 8.290 nan 0.000 0.408 175 Q N -1.418 117.983 119.800 -0.664 0.000 2.020 175 Q HA -0.150 4.178 4.340 -0.021 0.000 0.202 175 Q C 1.938 177.808 176.000 -0.217 0.000 0.982 175 Q CA 2.224 57.806 55.803 -0.369 0.000 0.838 175 Q CB -0.465 28.183 28.738 -0.150 0.000 0.899 175 Q HN 0.515 nan 8.270 nan 0.000 0.423 176 T N 0.571 115.006 114.554 -0.198 0.000 2.821 176 T HA -0.066 4.271 4.350 -0.021 0.000 0.267 176 T C 1.642 176.272 174.700 -0.116 0.000 1.046 176 T CA 1.097 63.121 62.100 -0.127 0.000 1.139 176 T CB -0.034 68.768 68.868 -0.111 0.000 0.871 176 T HN 0.210 nan 8.240 nan 0.000 0.454 177 R N -0.246 120.155 120.500 -0.164 0.000 2.265 177 R HA 0.263 4.590 4.340 -0.021 0.000 0.194 177 R C 1.605 177.860 176.300 -0.075 0.000 0.931 177 R CA 0.298 56.329 56.100 -0.115 0.000 1.032 177 R CB 0.357 30.578 30.300 -0.131 0.000 0.980 177 R HN 0.231 nan 8.270 nan 0.000 0.497 178 V N -0.997 118.842 119.914 -0.124 0.000 3.054 178 V HA 0.024 4.132 4.120 -0.021 0.000 0.227 178 V C 1.383 177.563 176.094 0.143 0.000 1.252 178 V CA 0.444 62.753 62.300 0.015 0.000 1.279 178 V CB -0.269 31.542 31.823 -0.021 0.000 1.118 178 V HN -0.023 nan 8.190 nan 0.000 0.504 179 F N 1.481 121.371 119.950 -0.100 0.000 2.075 179 F HA -0.138 4.376 4.527 -0.021 0.000 0.297 179 F C 2.605 178.336 175.800 -0.116 0.000 1.113 179 F CA 1.494 59.404 58.000 -0.151 0.000 1.218 179 F CB -1.246 37.583 39.000 -0.285 0.000 0.984 179 F HN 0.190 nan 8.300 nan 0.000 0.472 180 Q N 0.117 119.969 119.800 0.086 0.000 2.020 180 Q HA -0.158 4.169 4.340 -0.021 0.000 0.202 180 Q C -0.247 175.767 176.000 0.023 0.000 0.982 180 Q CA 2.050 57.864 55.803 0.017 0.000 0.838 180 Q CB -1.479 27.251 28.738 -0.014 0.000 0.899 180 Q HN 0.284 nan 8.270 nan 0.000 0.423 181 P HA -0.159 nan 4.420 nan 0.000 0.218 181 P C 0.798 178.131 177.300 0.055 0.000 1.149 181 P CA 1.270 64.391 63.100 0.035 0.000 0.817 181 P CB -0.002 31.718 31.700 0.033 0.000 0.785 182 L N -1.061 120.220 121.223 0.096 0.000 2.591 182 L HA 0.161 4.489 4.340 -0.021 0.000 0.228 182 L C 0.652 177.569 176.870 0.078 0.000 1.133 182 L CA 0.097 55.007 54.840 0.116 0.000 0.880 182 L CB -0.765 41.429 42.059 0.225 0.000 1.033 182 L HN -0.071 nan 8.230 nan 0.000 0.450 183 K N 0.665 121.088 120.400 0.039 0.000 3.117 183 K HA -0.166 4.141 4.320 -0.021 0.000 0.269 183 K C -0.252 176.329 176.600 -0.032 0.000 1.098 183 K CA 0.388 56.674 56.287 -0.002 0.000 0.785 183 K CB -1.767 30.738 32.500 0.008 0.000 1.242 183 K HN 0.324 nan 8.250 nan 0.000 0.491 184 L N 1.358 122.541 121.223 -0.066 0.000 2.422 184 L HA 0.142 4.469 4.340 -0.021 0.000 0.256 184 L C 0.968 177.600 176.870 -0.396 0.000 1.202 184 L CA -0.467 54.254 54.840 -0.199 0.000 1.119 184 L CB 0.113 42.026 42.059 -0.243 0.000 1.383 184 L HN 0.170 nan 8.230 nan 0.000 0.411 185 N N 0.186 118.684 118.700 -0.337 0.000 2.398 185 N HA -0.005 4.722 4.740 -0.021 0.000 0.188 185 N C 0.557 175.447 175.510 -1.033 0.000 1.122 185 N CA 0.571 53.289 53.050 -0.553 0.000 0.866 185 N CB 0.305 38.576 38.487 -0.360 0.000 0.970 185 N HN 0.529 nan 8.380 nan 0.000 0.462 186 H N -0.558 118.146 119.070 -0.609 0.000 2.676 186 H HA 0.263 4.806 4.556 -0.021 0.000 0.238 186 H C -0.375 174.392 175.328 -0.936 0.000 1.276 186 H CA -0.083 55.604 56.048 -0.601 0.000 0.983 186 H CB 0.425 30.105 29.762 -0.136 0.000 2.000 186 H HN -0.138 nan 8.280 nan 0.000 0.584 187 T N 1.000 114.679 114.554 -1.459 0.000 2.824 187 T HA 0.364 4.701 4.350 -0.021 0.000 0.282 187 T C -0.778 172.987 174.700 -1.557 0.000 0.993 187 T CA -0.518 60.758 62.100 -1.373 0.000 0.967 187 T CB 1.359 69.329 68.868 -1.496 0.000 0.960 187 T HN 0.262 nan 8.240 nan 0.000 0.441 188 W N 1.795 122.779 121.300 -0.526 0.000 3.127 188 W HA 0.575 5.224 4.660 -0.019 0.000 0.330 188 W C 0.474 176.875 176.519 -0.196 0.000 1.187 188 W CA -0.831 56.342 57.345 -0.286 0.000 1.198 188 W CB 1.002 30.293 29.460 -0.280 0.000 1.408 188 W HN 0.473 nan 8.180 nan 0.000 0.529 189 I N 1.325 122.000 120.570 0.175 0.000 2.867 189 I HA 0.024 4.182 4.170 -0.021 0.000 0.265 189 I C -0.108 176.022 176.117 0.021 0.000 1.162 189 I CA 0.672 62.018 61.300 0.076 0.000 1.471 189 I CB 0.020 38.078 38.000 0.096 0.000 1.123 189 I HN 0.379 nan 8.210 nan 0.000 0.440 190 N N -0.181 118.541 118.700 0.037 0.000 2.399 190 N HA 0.301 5.028 4.740 -0.021 0.000 0.284 190 N C -0.953 174.455 175.510 -0.171 0.000 1.025 190 N CA -0.365 52.647 53.050 -0.063 0.000 0.885 190 N CB 2.563 41.023 38.487 -0.046 0.000 1.339 190 N HN -0.244 nan 8.380 nan 0.000 0.487 191 V N 3.627 123.342 119.914 -0.333 0.000 2.479 191 V HA 0.197 4.304 4.120 -0.021 0.000 0.281 191 V C -1.786 173.978 176.094 -0.549 0.000 1.031 191 V CA -1.044 60.889 62.300 -0.612 0.000 1.038 191 V CB 0.179 31.558 31.823 -0.740 0.000 0.981 191 V HN 0.587 nan 8.190 nan 0.000 0.478 192 P HA 0.229 nan 4.420 nan 0.000 0.272 192 P C -2.058 175.017 177.300 -0.374 0.000 1.223 192 P CA -1.432 61.357 63.100 -0.518 0.000 0.784 192 P CB 0.207 31.514 31.700 -0.656 0.000 0.923 193 P HA -0.214 nan 4.420 nan 0.000 0.216 193 P C 1.154 178.370 177.300 -0.141 0.000 1.150 193 P CA 1.830 64.842 63.100 -0.145 0.000 0.843 193 P CB -0.322 31.321 31.700 -0.095 0.000 0.787 194 A N -0.223 122.497 122.820 -0.166 0.000 2.070 194 A HA -0.166 4.141 4.320 -0.021 0.000 0.220 194 A C 1.781 179.287 177.584 -0.129 0.000 1.159 194 A CA 1.421 53.384 52.037 -0.123 0.000 0.656 194 A CB -0.700 18.233 19.000 -0.113 0.000 0.800 194 A HN 0.116 nan 8.150 nan 0.000 0.453 195 E N -0.263 119.798 120.200 -0.233 0.000 2.481 195 E HA 0.021 4.358 4.350 -0.021 0.000 0.198 195 E C 1.164 177.681 176.600 -0.137 0.000 1.027 195 E CA 0.122 56.399 56.400 -0.206 0.000 0.900 195 E CB -0.121 29.314 29.700 -0.440 0.000 0.993 195 E HN 0.748 nan 8.360 nan 0.000 0.482 196 E N 1.395 121.531 120.200 -0.107 0.000 2.204 196 E HA -0.197 4.140 4.350 -0.021 0.000 0.195 196 E C 1.844 178.465 176.600 0.035 0.000 0.990 196 E CA 1.110 57.501 56.400 -0.015 0.000 0.821 196 E CB -0.142 29.558 29.700 0.001 0.000 0.750 196 E HN 0.290 nan 8.360 nan 0.000 0.477 197 K N 0.516 120.930 120.400 0.024 0.000 2.280 197 K HA -0.129 4.178 4.320 -0.021 0.000 0.202 197 K C 0.939 177.572 176.600 0.054 0.000 1.047 197 K CA 1.681 57.996 56.287 0.047 0.000 0.942 197 K CB -0.185 32.337 32.500 0.035 0.000 0.739 197 K HN 0.094 nan 8.250 nan 0.000 0.457 198 N N -0.519 118.208 118.700 0.045 0.000 2.254 198 N HA -0.008 4.720 4.740 -0.021 0.000 0.190 198 N C -0.698 174.858 175.510 0.078 0.000 1.107 198 N CA -0.358 52.722 53.050 0.050 0.000 0.869 198 N CB 0.242 38.757 38.487 0.045 0.000 0.983 198 N HN 0.200 nan 8.380 nan 0.000 0.487 199 Y N 2.312 122.547 120.300 -0.108 0.000 2.504 199 Y HA 0.392 4.932 4.550 -0.017 0.000 0.351 199 Y C 0.279 176.088 175.900 -0.151 0.000 0.988 199 Y CA -1.447 56.547 58.100 -0.177 0.000 1.239 199 Y CB 0.260 38.544 38.460 -0.294 0.000 1.128 199 Y HN 0.000 nan 8.280 nan 0.000 0.525 200 A N 5.967 128.828 122.820 0.068 0.000 2.466 200 A HA 0.020 4.328 4.320 -0.021 0.000 0.238 200 A C -1.106 176.454 177.584 -0.040 0.000 1.074 200 A CA -0.165 51.877 52.037 0.008 0.000 0.774 200 A CB 0.295 19.245 19.000 -0.083 0.000 1.015 200 A HN 0.926 nan 8.150 nan 0.000 0.498 201 W N 0.257 121.563 121.300 0.010 0.000 2.381 201 W HA 0.501 5.158 4.660 -0.005 0.000 0.329 201 W C 0.849 177.071 176.519 -0.497 0.000 1.157 201 W CA 0.497 57.658 57.345 -0.307 0.000 1.240 201 W CB 1.254 30.390 29.460 -0.540 0.000 1.199 201 W HN 0.935 nan 8.180 nan 0.000 0.579 202 G N 1.135 109.710 108.800 -0.374 0.000 2.504 202 G HA2 0.508 4.455 3.960 -0.021 0.000 0.288 202 G HA3 0.508 4.455 3.960 -0.021 0.000 0.288 202 G C -2.152 172.342 174.900 -0.676 0.000 1.182 202 G CA -0.452 44.152 45.100 -0.827 0.000 0.894 202 G HN 0.420 nan 8.290 nan 0.000 0.521 203 Y N -0.403 119.806 120.300 -0.152 0.000 2.346 203 Y HA 0.534 5.069 4.550 -0.024 0.000 0.332 203 Y C 0.397 176.288 175.900 -0.015 0.000 0.985 203 Y CA -0.788 57.282 58.100 -0.050 0.000 1.112 203 Y CB 2.325 40.762 38.460 -0.039 0.000 1.170 203 Y HN 0.497 nan 8.280 nan 0.000 0.447 204 R N 2.792 123.345 120.500 0.088 0.000 2.451 204 R HA 0.297 4.625 4.340 -0.021 0.000 0.307 204 R C -0.666 175.676 176.300 0.070 0.000 0.965 204 R CA -0.356 55.790 56.100 0.077 0.000 0.865 204 R CB 0.741 31.073 30.300 0.054 0.000 1.174 204 R HN 0.735 nan 8.270 nan 0.000 0.455 205 E N 2.626 122.867 120.200 0.069 0.000 2.586 205 E HA -0.232 4.106 4.350 -0.021 0.000 0.259 205 E C 0.581 177.213 176.600 0.052 0.000 1.107 205 E CA 1.459 57.888 56.400 0.049 0.000 0.754 205 E CB -1.514 28.206 29.700 0.033 0.000 1.335 205 E HN 1.181 nan 8.360 nan 0.000 0.411 206 G N -0.720 108.133 108.800 0.089 0.000 2.179 206 G HA2 -0.372 3.576 3.960 -0.021 0.000 0.260 206 G HA3 -0.372 3.576 3.960 -0.021 0.000 0.260 206 G C 0.215 175.202 174.900 0.144 0.000 0.977 206 G CA 0.838 45.998 45.100 0.100 0.000 0.641 206 G HN 0.319 nan 8.290 nan 0.000 0.533 207 K N 0.725 121.181 120.400 0.092 0.000 2.156 207 K HA 0.696 5.003 4.320 -0.021 0.000 0.271 207 K C 0.424 176.960 176.600 -0.107 0.000 0.995 207 K CA -0.066 56.223 56.287 0.004 0.000 0.890 207 K CB 1.887 34.366 32.500 -0.035 0.000 1.073 207 K HN 0.478 nan 8.250 nan 0.000 0.454 208 A N 2.411 125.058 122.820 -0.290 0.000 2.454 208 A HA 0.363 4.671 4.320 -0.021 0.000 0.260 208 A C 0.056 177.450 177.584 -0.316 0.000 1.106 208 A CA -0.367 51.297 52.037 -0.621 0.000 0.780 208 A CB -0.220 18.224 19.000 -0.927 0.000 1.044 208 A HN 0.559 nan 8.150 nan 0.000 0.498 209 V N 1.010 120.849 119.914 -0.125 0.000 3.049 209 V HA 0.703 4.810 4.120 -0.021 0.000 0.309 209 V C -0.742 175.438 176.094 0.144 0.000 1.148 209 V CA -0.843 61.496 62.300 0.065 0.000 0.990 209 V CB 1.260 33.111 31.823 0.046 0.000 1.039 209 V HN 0.967 nan 8.190 nan 0.000 0.430 210 H N 0.568 119.767 119.070 0.216 0.000 2.731 210 H HA 0.701 5.247 4.556 -0.017 0.000 0.368 210 H C -0.501 174.919 175.328 0.153 0.000 1.168 210 H CA -0.966 55.148 56.048 0.111 0.000 1.181 210 H CB 2.306 32.006 29.762 -0.103 0.000 1.743 210 H HN 0.792 nan 8.280 nan 0.000 0.547 211 V N 2.596 122.698 119.914 0.314 0.000 2.763 211 V HA 0.035 4.142 4.120 -0.021 0.000 0.306 211 V C 0.021 176.235 176.094 0.199 0.000 1.059 211 V CA 0.229 62.668 62.300 0.232 0.000 1.138 211 V CB 0.726 32.688 31.823 0.233 0.000 0.940 211 V HN 0.867 nan 8.190 nan 0.000 0.489 212 S N 6.631 122.432 115.700 0.169 0.000 2.654 212 S HA 0.685 5.143 4.470 -0.021 0.000 0.283 212 S C -2.563 172.124 174.600 0.145 0.000 1.180 212 S CA -1.297 56.986 58.200 0.138 0.000 1.021 212 S CB 1.159 64.422 63.200 0.105 0.000 1.018 212 S HN 0.729 nan 8.310 nan 0.000 0.532 213 P HA 0.505 nan 4.420 nan 0.000 0.269 213 P C -0.017 177.334 177.300 0.085 0.000 1.209 213 P CA 0.044 63.190 63.100 0.076 0.000 0.776 213 P CB 0.391 32.117 31.700 0.043 0.000 0.876 214 G N 0.100 108.943 108.800 0.071 0.000 2.677 214 G HA2 0.562 4.510 3.960 -0.021 0.000 0.291 214 G HA3 0.562 4.510 3.960 -0.021 0.000 0.291 214 G C -1.451 173.448 174.900 -0.002 0.000 1.435 214 G CA -0.522 44.621 45.100 0.071 0.000 0.826 214 G HN 0.539 nan 8.290 nan 0.000 0.491 215 A N 0.252 123.060 122.820 -0.021 0.000 2.477 215 A HA 0.560 4.868 4.320 -0.021 0.000 0.246 215 A C 1.383 178.921 177.584 -0.077 0.000 1.078 215 A CA 0.401 52.408 52.037 -0.050 0.000 0.770 215 A CB -0.344 18.617 19.000 -0.065 0.000 1.011 215 A HN 1.744 nan 8.150 nan 0.000 0.494 216 L N 0.349 121.503 121.223 -0.115 0.000 4.179 216 L HA -0.324 4.004 4.340 -0.021 0.000 0.418 216 L C 1.190 177.844 176.870 -0.361 0.000 1.168 216 L CA 0.677 55.397 54.840 -0.199 0.000 0.972 216 L CB -1.790 40.209 42.059 -0.101 0.000 2.005 216 L HN 1.005 nan 8.230 nan 0.000 0.935 217 D N 0.288 120.428 120.400 -0.433 0.000 2.097 217 D HA -0.143 4.484 4.640 -0.021 0.000 0.195 217 D C 1.975 177.850 176.300 -0.709 0.000 0.989 217 D CA 1.456 54.913 54.000 -0.905 0.000 0.827 217 D CB -0.137 40.306 40.800 -0.595 0.000 0.966 217 D HN 0.437 nan 8.370 nan 0.000 0.456 218 A N 0.786 123.365 122.820 -0.402 0.000 1.908 218 A HA -0.226 4.082 4.320 -0.021 0.000 0.218 218 A C 2.114 179.514 177.584 -0.306 0.000 1.181 218 A CA 1.987 53.879 52.037 -0.242 0.000 0.627 218 A CB -0.699 18.242 19.000 -0.099 0.000 0.818 218 A HN 0.227 nan 8.150 nan 0.000 0.445 219 E N -0.523 119.299 120.200 -0.630 0.000 2.152 219 E HA 0.137 4.475 4.350 -0.021 0.000 0.192 219 E C 1.905 178.358 176.600 -0.244 0.000 0.983 219 E CA 1.197 57.179 56.400 -0.697 0.000 0.818 219 E CB -0.190 29.010 29.700 -0.834 0.000 0.758 219 E HN 0.601 nan 8.360 nan 0.000 0.467 220 A N -0.560 122.114 122.820 -0.242 0.000 2.108 220 A HA 0.128 4.436 4.320 -0.021 0.000 0.206 220 A C 0.723 178.381 177.584 0.123 0.000 1.212 220 A CA 0.428 52.447 52.037 -0.030 0.000 0.843 220 A CB 0.068 19.101 19.000 0.056 0.000 0.902 220 A HN 0.396 nan 8.150 nan 0.000 0.477 221 Y N -4.527 115.791 120.300 0.030 0.000 3.091 221 Y HA 0.439 4.976 4.550 -0.021 0.000 0.284 221 Y C 0.811 176.733 175.900 0.036 0.000 1.048 221 Y CA -0.439 57.694 58.100 0.055 0.000 1.290 221 Y CB -0.420 38.077 38.460 0.061 0.000 1.331 221 Y HN -0.007 nan 8.280 nan 0.000 0.597 222 G N 0.889 109.632 108.800 -0.095 0.000 3.337 222 G HA2 0.397 4.345 3.960 -0.021 0.000 0.246 222 G HA3 0.397 4.345 3.960 -0.021 0.000 0.246 222 G C -0.310 174.569 174.900 -0.034 0.000 1.131 222 G CA 0.021 45.085 45.100 -0.061 0.000 0.773 222 G HN 0.108 nan 8.290 nan 0.000 0.544 223 V N 0.508 120.402 119.914 -0.033 0.000 2.607 223 V HA 0.414 4.521 4.120 -0.021 0.000 0.289 223 V C -0.230 175.781 176.094 -0.138 0.000 1.053 223 V CA -0.428 61.798 62.300 -0.122 0.000 0.996 223 V CB 1.475 33.139 31.823 -0.265 0.000 0.995 223 V HN 0.147 nan 8.190 nan 0.000 0.476 224 K N 2.370 122.658 120.400 -0.187 0.000 2.259 224 K HA 0.799 5.107 4.320 -0.021 0.000 0.252 224 K C -0.527 175.963 176.600 -0.184 0.000 0.936 224 K CA -0.194 55.983 56.287 -0.182 0.000 0.810 224 K CB 2.010 34.331 32.500 -0.299 0.000 1.143 224 K HN 0.715 nan 8.250 nan 0.000 0.427 225 S N 0.097 115.748 115.700 -0.082 0.000 2.615 225 S HA 0.605 5.063 4.470 -0.021 0.000 0.269 225 S C -1.218 173.434 174.600 0.086 0.000 1.161 225 S CA -0.715 57.427 58.200 -0.097 0.000 0.817 225 S CB 0.945 64.043 63.200 -0.172 0.000 1.131 225 S HN 0.682 nan 8.310 nan 0.000 0.467 226 T N 0.123 114.714 114.554 0.062 0.000 2.912 226 T HA 0.531 4.869 4.350 -0.021 0.000 0.280 226 T C 1.232 176.007 174.700 0.125 0.000 0.989 226 T CA -0.533 61.649 62.100 0.136 0.000 0.995 226 T CB 0.815 69.705 68.868 0.036 0.000 1.077 226 T HN 0.449 nan 8.240 nan 0.000 0.531 227 I N 0.680 121.330 120.570 0.135 0.000 2.493 227 I HA -0.038 4.119 4.170 -0.021 0.000 0.254 227 I C 2.300 178.485 176.117 0.112 0.000 1.160 227 I CA 1.435 62.814 61.300 0.132 0.000 1.445 227 I CB -0.564 37.530 38.000 0.156 0.000 1.086 227 I HN 0.813 nan 8.210 nan 0.000 0.433 228 E N -0.060 120.090 120.200 -0.084 0.000 2.047 228 E HA -0.209 4.129 4.350 -0.021 0.000 0.191 228 E C 1.657 178.302 176.600 0.074 0.000 0.987 228 E CA 1.395 57.740 56.400 -0.090 0.000 0.799 228 E CB -0.154 29.389 29.700 -0.261 0.000 0.752 228 E HN 0.463 nan 8.360 nan 0.000 0.449 229 D N 0.119 120.540 120.400 0.036 0.000 2.144 229 D HA -0.106 4.521 4.640 -0.021 0.000 0.200 229 D C 1.809 178.199 176.300 0.150 0.000 0.978 229 D CA 0.866 54.895 54.000 0.049 0.000 0.833 229 D CB 0.016 40.775 40.800 -0.069 0.000 0.961 229 D HN 0.065 nan 8.370 nan 0.000 0.470 230 M N 0.257 119.962 119.600 0.176 0.000 2.229 230 M HA 0.019 4.486 4.480 -0.021 0.000 0.264 230 M C 2.195 178.664 176.300 0.282 0.000 1.063 230 M CA 0.621 56.087 55.300 0.276 0.000 1.114 230 M CB -1.042 31.704 32.600 0.242 0.000 1.387 230 M HN -0.024 nan 8.290 nan 0.000 0.420 231 A N 0.091 123.056 122.820 0.242 0.000 1.933 231 A HA -0.158 4.149 4.320 -0.021 0.000 0.218 231 A C 2.371 180.029 177.584 0.123 0.000 1.175 231 A CA 1.410 53.558 52.037 0.185 0.000 0.628 231 A CB -0.555 18.598 19.000 0.254 0.000 0.814 231 A HN 0.435 nan 8.150 nan 0.000 0.444 232 R N -1.638 118.956 120.500 0.157 0.000 2.092 232 R HA -0.156 4.172 4.340 -0.021 0.000 0.231 232 R C 2.173 178.572 176.300 0.166 0.000 1.119 232 R CA 1.382 57.555 56.100 0.122 0.000 0.970 232 R CB -0.375 30.001 30.300 0.126 0.000 0.864 232 R HN 0.878 nan 8.270 nan 0.000 0.440 233 W N 0.993 122.307 121.300 0.023 0.000 2.358 233 W HA -0.201 4.447 4.660 -0.020 0.000 0.303 233 W C 1.500 177.961 176.519 -0.097 0.000 1.208 233 W CA 1.129 58.479 57.345 0.008 0.000 1.274 233 W CB -0.027 29.476 29.460 0.073 0.000 1.138 233 W HN -0.120 nan 8.180 nan 0.000 0.515 234 V N 1.164 121.026 119.914 -0.086 0.000 2.343 234 V HA -0.346 3.762 4.120 -0.021 0.000 0.247 234 V C 2.395 178.158 176.094 -0.552 0.000 1.051 234 V CA 2.460 64.499 62.300 -0.436 0.000 1.036 234 V CB -1.177 30.520 31.823 -0.209 0.000 0.654 234 V HN 0.183 nan 8.190 nan 0.000 0.451 235 Q N 0.499 120.122 119.800 -0.294 0.000 2.124 235 Q HA -0.166 4.162 4.340 -0.021 0.000 0.202 235 Q C 2.290 178.103 176.000 -0.311 0.000 0.977 235 Q CA 2.308 57.948 55.803 -0.272 0.000 0.850 235 Q CB -0.521 28.131 28.738 -0.144 0.000 0.901 235 Q HN 0.617 nan 8.270 nan 0.000 0.429 236 S N 0.492 116.025 115.700 -0.279 0.000 2.382 236 S HA -0.066 4.391 4.470 -0.021 0.000 0.228 236 S C 1.553 175.895 174.600 -0.429 0.000 1.027 236 S CA 1.184 59.226 58.200 -0.264 0.000 0.991 236 S CB -0.298 62.819 63.200 -0.138 0.000 0.823 236 S HN 0.503 nan 8.310 nan 0.000 0.469 237 N N 0.981 119.253 118.700 -0.713 0.000 2.409 237 N HA 0.127 4.854 4.740 -0.021 0.000 0.179 237 N C 1.549 176.555 175.510 -0.841 0.000 1.032 237 N CA 0.502 53.039 53.050 -0.856 0.000 0.898 237 N CB -0.099 37.651 38.487 -1.229 0.000 0.971 237 N HN 0.335 nan 8.380 nan 0.000 0.441 238 L N 0.520 121.234 121.223 -0.849 0.000 2.131 238 L HA -0.005 4.322 4.340 -0.021 0.000 0.206 238 L C 0.627 177.313 176.870 -0.306 0.000 1.087 238 L CA 1.069 55.578 54.840 -0.551 0.000 0.767 238 L CB 0.141 41.925 42.059 -0.458 0.000 0.917 238 L HN -0.089 nan 8.230 nan 0.000 0.441 239 K N -0.224 120.006 120.400 -0.283 0.000 2.842 239 K HA 0.208 4.516 4.320 -0.021 0.000 0.176 239 K C -1.936 174.568 176.600 -0.160 0.000 1.080 239 K CA -1.145 55.031 56.287 -0.185 0.000 0.954 239 K CB 1.296 33.704 32.500 -0.153 0.000 1.203 239 K HN -0.092 nan 8.250 nan 0.000 0.611 240 P HA -0.137 nan 4.420 nan 0.000 0.222 240 P C 1.074 178.327 177.300 -0.079 0.000 1.147 240 P CA 0.837 63.866 63.100 -0.118 0.000 0.790 240 P CB 0.282 31.916 31.700 -0.110 0.000 0.780 241 L N -0.392 120.786 121.223 -0.075 0.000 2.456 241 L HA -0.064 4.264 4.340 -0.021 0.000 0.224 241 L C 1.632 178.472 176.870 -0.050 0.000 1.148 241 L CA 1.008 55.815 54.840 -0.056 0.000 0.825 241 L CB -0.764 41.263 42.059 -0.054 0.000 0.937 241 L HN -0.095 nan 8.230 nan 0.000 0.450 242 D N 0.036 120.401 120.400 -0.059 0.000 2.355 242 D HA 0.141 4.769 4.640 -0.021 0.000 0.218 242 D C 0.808 177.085 176.300 -0.038 0.000 1.004 242 D CA 0.436 54.406 54.000 -0.050 0.000 0.880 242 D CB 0.259 41.023 40.800 -0.059 0.000 0.911 242 D HN 0.226 nan 8.370 nan 0.000 0.528 243 I N 1.856 122.404 120.570 -0.037 0.000 2.452 243 I HA 0.011 4.169 4.170 -0.021 0.000 0.287 243 I C 1.364 177.473 176.117 -0.013 0.000 1.079 243 I CA -0.308 60.980 61.300 -0.020 0.000 1.387 243 I CB 0.845 38.835 38.000 -0.017 0.000 1.404 243 I HN -0.184 nan 8.210 nan 0.000 0.522 244 N N 4.324 123.020 118.700 -0.007 0.000 2.270 244 N HA -0.085 4.642 4.740 -0.021 0.000 0.181 244 N C 0.133 175.641 175.510 -0.003 0.000 1.016 244 N CA 0.810 53.856 53.050 -0.006 0.000 0.870 244 N CB 0.029 38.513 38.487 -0.006 0.000 0.979 244 N HN 0.568 nan 8.380 nan 0.000 0.431 245 E N 1.723 121.924 120.200 0.002 0.000 2.220 245 E HA -0.003 4.334 4.350 -0.021 0.000 0.272 245 E C 1.227 177.830 176.600 0.004 0.000 1.099 245 E CA -0.108 56.294 56.400 0.004 0.000 0.907 245 E CB 0.763 30.468 29.700 0.009 0.000 1.022 245 E HN 0.308 nan 8.360 nan 0.000 0.428 246 K N 1.851 122.252 120.400 0.001 0.000 2.063 246 K HA -0.232 4.075 4.320 -0.021 0.000 0.208 246 K C 1.493 178.098 176.600 0.007 0.000 1.048 246 K CA 1.980 58.268 56.287 0.001 0.000 0.928 246 K CB -0.448 32.052 32.500 -0.000 0.000 0.713 246 K HN 0.499 nan 8.250 nan 0.000 0.442 247 T N -0.417 114.142 114.554 0.009 0.000 2.951 247 T HA -0.075 4.263 4.350 -0.021 0.000 0.268 247 T C 1.894 176.608 174.700 0.024 0.000 1.073 247 T CA 0.784 62.892 62.100 0.014 0.000 1.134 247 T CB -0.174 68.699 68.868 0.009 0.000 0.884 247 T HN 0.193 nan 8.240 nan 0.000 0.479 248 L N 1.098 122.336 121.223 0.025 0.000 2.072 248 L HA 0.144 4.472 4.340 -0.021 0.000 0.205 248 L C 2.794 179.687 176.870 0.038 0.000 1.079 248 L CA 1.745 56.611 54.840 0.043 0.000 0.752 248 L CB -0.992 41.097 42.059 0.050 0.000 0.906 248 L HN 0.370 nan 8.230 nan 0.000 0.436 249 Q N -0.818 118.992 119.800 0.017 0.000 2.061 249 Q HA -0.290 4.038 4.340 -0.021 0.000 0.204 249 Q C 2.156 178.159 176.000 0.006 0.000 0.984 249 Q CA 2.314 58.117 55.803 -0.000 0.000 0.846 249 Q CB -0.167 28.566 28.738 -0.010 0.000 0.902 249 Q HN 0.675 nan 8.270 nan 0.000 0.421 250 Q N -0.675 119.134 119.800 0.015 0.000 2.084 250 Q HA -0.112 4.216 4.340 -0.021 0.000 0.202 250 Q C 2.096 178.123 176.000 0.045 0.000 0.978 250 Q CA 1.173 56.990 55.803 0.023 0.000 0.844 250 Q CB -0.269 28.483 28.738 0.023 0.000 0.898 250 Q HN 0.585 nan 8.270 nan 0.000 0.426 251 G N 1.095 109.930 108.800 0.059 0.000 2.442 251 G HA2 -0.235 3.713 3.960 -0.021 0.000 0.219 251 G HA3 -0.235 3.713 3.960 -0.021 0.000 0.219 251 G C 1.413 176.381 174.900 0.112 0.000 1.141 251 G CA 0.623 45.778 45.100 0.092 0.000 0.763 251 G HN 0.225 nan 8.290 nan 0.000 0.554 252 I N 0.240 120.858 120.570 0.080 0.000 2.226 252 I HA -0.225 3.933 4.170 -0.021 0.000 0.245 252 I C 3.031 179.180 176.117 0.054 0.000 1.100 252 I CA 1.223 62.559 61.300 0.060 0.000 1.374 252 I CB -0.282 37.698 38.000 -0.033 0.000 1.057 252 I HN 0.263 nan 8.210 nan 0.000 0.413 253 Q N 0.478 120.295 119.800 0.028 0.000 2.084 253 Q HA -0.174 4.154 4.340 -0.021 0.000 0.202 253 Q C 2.368 178.402 176.000 0.057 0.000 0.978 253 Q CA 1.329 57.141 55.803 0.016 0.000 0.844 253 Q CB -0.129 28.607 28.738 -0.004 0.000 0.898 253 Q HN 0.524 nan 8.270 nan 0.000 0.426 254 L N 0.043 121.324 121.223 0.097 0.000 2.141 254 L HA -0.135 4.193 4.340 -0.021 0.000 0.209 254 L C 2.390 179.416 176.870 0.259 0.000 1.094 254 L CA 0.798 55.736 54.840 0.163 0.000 0.763 254 L CB -0.463 41.699 42.059 0.171 0.000 0.908 254 L HN 0.205 nan 8.230 nan 0.000 0.437 255 A N -0.918 122.050 122.820 0.247 0.000 2.066 255 A HA -0.167 4.141 4.320 -0.021 0.000 0.218 255 A C 2.060 179.871 177.584 0.378 0.000 1.157 255 A CA 1.084 53.322 52.037 0.335 0.000 0.670 255 A CB -0.218 19.012 19.000 0.384 0.000 0.804 255 A HN 0.475 nan 8.150 nan 0.000 0.453 256 Q N -0.044 119.894 119.800 0.229 0.000 2.280 256 Q HA 0.187 4.514 4.340 -0.021 0.000 0.201 256 Q C -0.120 175.910 176.000 0.049 0.000 0.890 256 Q CA -0.319 55.559 55.803 0.125 0.000 0.947 256 Q CB 0.405 29.134 28.738 -0.016 0.000 1.081 256 Q HN 0.514 nan 8.270 nan 0.000 0.502 257 S N 0.803 116.524 115.700 0.035 0.000 2.593 257 S HA 0.236 4.694 4.470 -0.021 0.000 0.269 257 S C 0.055 174.491 174.600 -0.274 0.000 1.334 257 S CA -0.169 57.905 58.200 -0.210 0.000 1.015 257 S CB 0.612 63.567 63.200 -0.409 0.000 0.912 257 S HN 0.227 nan 8.310 nan 0.000 0.541 258 R N 1.226 121.517 120.500 -0.347 0.000 2.215 258 R HA 0.262 4.590 4.340 -0.021 0.000 0.336 258 R C -0.425 175.699 176.300 -0.293 0.000 0.996 258 R CA -0.161 55.847 56.100 -0.153 0.000 0.847 258 R CB 0.476 30.694 30.300 -0.138 0.000 1.127 258 R HN 0.692 nan 8.270 nan 0.000 0.465 259 Y N 0.656 120.964 120.300 0.014 0.000 2.479 259 Y HA 0.157 4.694 4.550 -0.021 0.000 0.283 259 Y C 0.109 175.706 175.900 -0.505 0.000 1.109 259 Y CA 0.260 58.208 58.100 -0.253 0.000 1.239 259 Y CB 0.594 38.918 38.460 -0.226 0.000 1.108 259 Y HN 0.467 nan 8.280 nan 0.000 0.548 260 W N -0.270 121.194 121.300 0.273 0.000 3.167 260 W HA 0.550 5.198 4.660 -0.020 0.000 0.324 260 W C -0.936 175.676 176.519 0.154 0.000 1.230 260 W CA -0.989 56.468 57.345 0.188 0.000 1.184 260 W CB 1.146 30.702 29.460 0.161 0.000 1.414 260 W HN -0.456 nan 8.180 nan 0.000 0.551 261 Q N 1.349 121.331 119.800 0.303 0.000 2.375 261 Q HA 0.683 5.011 4.340 -0.021 0.000 0.271 261 Q C -0.951 175.058 176.000 0.015 0.000 1.074 261 Q CA -0.597 55.210 55.803 0.007 0.000 0.808 261 Q CB 2.346 31.001 28.738 -0.137 0.000 1.327 261 Q HN 0.476 nan 8.270 nan 0.000 0.441 262 T N 1.041 115.553 114.554 -0.071 0.000 3.066 262 T HA 0.622 4.960 4.350 -0.021 0.000 0.318 262 T C 0.556 175.203 174.700 -0.088 0.000 0.979 262 T CA 0.409 62.483 62.100 -0.044 0.000 1.025 262 T CB 0.928 69.793 68.868 -0.005 0.000 1.002 262 T HN 1.071 nan 8.240 nan 0.000 0.453 263 G N 4.353 113.102 108.800 -0.086 0.000 2.596 263 G HA2 -0.289 3.659 3.960 -0.021 0.000 0.304 263 G HA3 -0.289 3.659 3.960 -0.021 0.000 0.304 263 G C 0.379 175.200 174.900 -0.132 0.000 1.189 263 G CA 0.567 45.617 45.100 -0.083 0.000 0.986 263 G HN 0.701 nan 8.290 nan 0.000 0.548 264 D N 0.924 121.262 120.400 -0.103 0.000 2.339 264 D HA 0.172 4.800 4.640 -0.021 0.000 0.217 264 D C 1.152 177.378 176.300 -0.125 0.000 1.050 264 D CA 0.274 54.217 54.000 -0.096 0.000 0.856 264 D CB 0.222 41.005 40.800 -0.029 0.000 0.922 264 D HN 0.312 nan 8.370 nan 0.000 0.518 265 M N 0.652 120.159 119.600 -0.155 0.000 2.472 265 M HA 0.277 4.745 4.480 -0.021 0.000 0.331 265 M C -1.557 174.623 176.300 -0.200 0.000 1.170 265 M CA -0.501 54.772 55.300 -0.045 0.000 1.009 265 M CB 1.537 34.191 32.600 0.090 0.000 1.672 265 M HN -0.225 nan 8.290 nan 0.000 0.453 266 Y N 1.677 122.088 120.300 0.186 0.000 2.393 266 Y HA 0.398 4.936 4.550 -0.021 0.000 0.341 266 Y C -0.257 175.802 175.900 0.266 0.000 0.988 266 Y CA -0.690 57.532 58.100 0.203 0.000 1.078 266 Y CB 1.574 40.120 38.460 0.144 0.000 1.203 266 Y HN 0.558 nan 8.280 nan 0.000 0.453 267 Q N 1.884 121.962 119.800 0.464 0.000 2.303 267 Q HA 0.594 4.922 4.340 -0.021 0.000 0.257 267 Q C -0.071 176.228 176.000 0.499 0.000 0.941 267 Q CA -0.256 55.825 55.803 0.463 0.000 0.931 267 Q CB 1.266 30.295 28.738 0.485 0.000 1.215 267 Q HN 0.895 nan 8.270 nan 0.000 0.437 268 G N 2.779 111.846 108.800 0.445 0.000 2.782 268 G HA2 0.501 4.448 3.960 -0.021 0.000 0.201 268 G HA3 0.501 4.448 3.960 -0.021 0.000 0.201 268 G C -0.952 174.121 174.900 0.289 0.000 1.374 268 G CA -0.831 44.558 45.100 0.482 0.000 1.039 268 G HN 0.590 nan 8.290 nan 0.000 0.576 269 L N 1.086 122.450 121.223 0.236 0.000 2.272 269 L HA 0.467 4.795 4.340 -0.021 0.000 0.284 269 L C 1.343 178.270 176.870 0.095 0.000 1.045 269 L CA 0.393 55.244 54.840 0.017 0.000 0.842 269 L CB 0.569 42.623 42.059 -0.008 0.000 1.224 269 L HN 1.040 nan 8.230 nan 0.000 0.430 270 G N 2.159 110.990 108.800 0.052 0.000 4.039 270 G HA2 -0.303 3.645 3.960 -0.021 0.000 0.220 270 G HA3 -0.303 3.645 3.960 -0.021 0.000 0.220 270 G C -0.002 174.942 174.900 0.074 0.000 1.391 270 G CA -0.191 44.930 45.100 0.034 0.000 0.920 270 G HN 0.514 nan 8.290 nan 0.000 0.599 271 W N 2.331 123.754 121.300 0.204 0.000 2.137 271 W HA 0.583 5.231 4.660 -0.020 0.000 0.344 271 W C 0.834 177.484 176.519 0.219 0.000 1.286 271 W CA -0.185 57.269 57.345 0.181 0.000 1.240 271 W CB 0.422 29.962 29.460 0.133 0.000 1.141 271 W HN 0.350 nan 8.180 nan 0.000 0.579 272 E N 1.386 121.911 120.200 0.542 0.000 2.277 272 E HA 0.641 4.978 4.350 -0.021 0.000 0.266 272 E C -0.811 176.078 176.600 0.482 0.000 0.901 272 E CA -1.115 55.572 56.400 0.478 0.000 0.782 272 E CB 1.857 31.819 29.700 0.438 0.000 1.228 272 E HN 0.188 nan 8.360 nan 0.000 0.424 273 M N 1.344 121.190 119.600 0.410 0.000 2.622 273 M HA 0.510 4.978 4.480 -0.021 0.000 0.276 273 M C -1.657 174.866 176.300 0.372 0.000 1.265 273 M CA -0.381 55.106 55.300 0.310 0.000 0.850 273 M CB 1.718 34.419 32.600 0.169 0.000 1.720 273 M HN 0.309 nan 8.290 nan 0.000 0.465 274 L N 0.132 121.546 121.223 0.318 0.000 2.424 274 L HA 0.550 4.877 4.340 -0.021 0.000 0.258 274 L C -0.993 176.053 176.870 0.294 0.000 0.995 274 L CA -0.672 54.362 54.840 0.325 0.000 0.821 274 L CB 2.070 44.247 42.059 0.197 0.000 1.383 274 L HN 0.556 nan 8.230 nan 0.000 0.410 275 D N 0.886 121.450 120.400 0.273 0.000 2.414 275 D HA 0.017 4.644 4.640 -0.021 0.000 0.242 275 D C -0.996 175.455 176.300 0.251 0.000 1.129 275 D CA 0.189 54.311 54.000 0.203 0.000 0.885 275 D CB 1.260 42.150 40.800 0.150 0.000 1.198 275 D HN 0.342 nan 8.370 nan 0.000 0.437 276 W N 4.308 125.656 121.300 0.080 0.000 2.520 276 W HA 0.293 4.941 4.660 -0.021 0.000 0.323 276 W C -2.310 174.247 176.519 0.065 0.000 1.062 276 W CA -1.793 55.611 57.345 0.099 0.000 1.215 276 W CB 1.395 30.927 29.460 0.120 0.000 1.340 276 W HN 0.241 nan 8.180 nan 0.000 0.516 277 P HA 0.323 nan 4.420 nan 0.000 0.274 277 P C -1.396 175.589 177.300 -0.525 0.000 1.237 277 P CA -0.101 62.294 63.100 -1.175 0.000 0.793 277 P CB 2.542 33.670 31.700 -0.953 0.000 0.977 278 V N 1.156 120.760 119.914 -0.517 0.000 3.098 278 V HA 0.334 4.441 4.120 -0.021 0.000 0.294 278 V C -1.268 174.713 176.094 -0.188 0.000 1.351 278 V CA -0.765 61.401 62.300 -0.223 0.000 0.999 278 V CB 2.384 34.149 31.823 -0.095 0.000 1.104 278 V HN 0.530 nan 8.190 nan 0.000 0.438 279 N N 4.722 123.240 118.700 -0.303 0.000 2.476 279 N HA 0.571 5.299 4.740 -0.021 0.000 0.275 279 N C -2.120 172.978 175.510 -0.688 0.000 1.190 279 N CA -1.695 50.997 53.050 -0.596 0.000 0.977 279 N CB 1.584 39.781 38.487 -0.483 0.000 1.200 279 N HN 0.368 nan 8.380 nan 0.000 0.515 280 P HA -0.156 nan 4.420 nan 0.000 0.216 280 P C 0.384 177.470 177.300 -0.357 0.000 1.153 280 P CA 1.307 64.035 63.100 -0.620 0.000 0.858 280 P CB 0.132 31.478 31.700 -0.590 0.000 0.789 281 D N -1.066 119.136 120.400 -0.329 0.000 2.123 281 D HA -0.141 4.486 4.640 -0.021 0.000 0.196 281 D C 1.606 177.803 176.300 -0.171 0.000 0.992 281 D CA 1.670 55.544 54.000 -0.210 0.000 0.833 281 D CB -1.357 39.329 40.800 -0.189 0.000 0.954 281 D HN 0.060 nan 8.370 nan 0.000 0.455 282 S N -0.411 115.171 115.700 -0.197 0.000 2.406 282 S HA 0.066 4.523 4.470 -0.021 0.000 0.228 282 S C 2.052 176.579 174.600 -0.122 0.000 1.020 282 S CA 0.378 58.492 58.200 -0.144 0.000 0.965 282 S CB -0.252 62.860 63.200 -0.147 0.000 0.798 282 S HN 0.297 nan 8.310 nan 0.000 0.488 283 I N 1.191 121.653 120.570 -0.178 0.000 2.252 283 I HA -0.149 4.009 4.170 -0.021 0.000 0.245 283 I C 1.942 178.061 176.117 0.003 0.000 1.102 283 I CA 1.103 62.326 61.300 -0.129 0.000 1.385 283 I CB -0.346 37.484 38.000 -0.284 0.000 1.064 283 I HN 0.240 nan 8.210 nan 0.000 0.414 284 I N 0.668 121.214 120.570 -0.041 0.000 2.179 284 I HA -0.311 3.846 4.170 -0.021 0.000 0.242 284 I C 2.341 178.454 176.117 -0.006 0.000 1.088 284 I CA 1.347 62.641 61.300 -0.011 0.000 1.357 284 I CB -0.515 37.453 38.000 -0.054 0.000 1.051 284 I HN 0.301 nan 8.210 nan 0.000 0.409 285 N N 1.028 119.709 118.700 -0.031 0.000 2.331 285 N HA -0.065 4.663 4.740 -0.021 0.000 0.180 285 N C 1.420 176.926 175.510 -0.006 0.000 1.019 285 N CA 1.209 54.243 53.050 -0.026 0.000 0.881 285 N CB -0.006 38.455 38.487 -0.044 0.000 0.972 285 N HN 0.331 nan 8.380 nan 0.000 0.435 286 G N -0.242 108.564 108.800 0.010 0.000 3.678 286 G HA2 0.304 4.252 3.960 -0.021 0.000 0.287 286 G HA3 0.304 4.252 3.960 -0.021 0.000 0.287 286 G C -0.277 174.691 174.900 0.114 0.000 1.280 286 G CA 0.115 45.238 45.100 0.038 0.000 1.118 286 G HN 0.351 nan 8.290 nan 0.000 0.563 287 S N -1.868 113.895 115.700 0.104 0.000 2.661 287 S HA 0.285 4.743 4.470 -0.021 0.000 0.268 287 S C -0.581 174.026 174.600 0.012 0.000 1.162 287 S CA -0.717 57.566 58.200 0.138 0.000 0.817 287 S CB 1.227 64.617 63.200 0.317 0.000 1.141 287 S HN -0.090 nan 8.310 nan 0.000 0.477 288 D N 0.830 121.179 120.400 -0.085 0.000 2.324 288 D HA 0.248 4.875 4.640 -0.021 0.000 0.235 288 D C 1.468 177.673 176.300 -0.158 0.000 1.095 288 D CA 0.722 54.583 54.000 -0.233 0.000 0.871 288 D CB -0.019 40.419 40.800 -0.603 0.000 0.906 288 D HN 0.651 nan 8.370 nan 0.000 0.522 289 A N 1.071 123.858 122.820 -0.055 0.000 2.238 289 A HA -0.054 4.253 4.320 -0.021 0.000 0.208 289 A C 1.078 178.637 177.584 -0.043 0.000 1.177 289 A CA 0.016 52.032 52.037 -0.035 0.000 0.804 289 A CB -0.277 18.742 19.000 0.032 0.000 0.823 289 A HN 0.171 nan 8.150 nan 0.000 0.482 290 K N -0.299 120.076 120.400 -0.043 0.000 2.154 290 K HA 0.374 4.682 4.320 -0.021 0.000 0.264 290 K C 0.266 176.843 176.600 -0.037 0.000 1.008 290 K CA -0.797 55.468 56.287 -0.036 0.000 0.937 290 K CB 0.769 33.252 32.500 -0.028 0.000 1.002 290 K HN -0.079 nan 8.250 nan 0.000 0.469 291 I N 0.804 121.358 120.570 -0.027 0.000 2.394 291 I HA -0.131 4.026 4.170 -0.021 0.000 0.251 291 I C 1.243 177.353 176.117 -0.011 0.000 1.136 291 I CA 0.837 62.126 61.300 -0.018 0.000 1.425 291 I CB -1.530 36.463 38.000 -0.012 0.000 1.079 291 I HN 0.767 nan 8.210 nan 0.000 0.425 292 A N 1.438 124.253 122.820 -0.009 0.000 2.327 292 A HA 0.434 4.741 4.320 -0.021 0.000 0.283 292 A C -0.135 177.452 177.584 0.005 0.000 1.127 292 A CA -0.404 51.634 52.037 0.001 0.000 0.810 292 A CB 0.529 19.531 19.000 0.003 0.000 1.066 292 A HN 0.291 nan 8.150 nan 0.000 0.492 293 L N 2.590 123.827 121.223 0.023 0.000 2.278 293 L HA 0.639 4.967 4.340 -0.021 0.000 0.287 293 L C 0.123 177.024 176.870 0.052 0.000 1.072 293 L CA -0.005 54.860 54.840 0.041 0.000 0.819 293 L CB 0.622 42.716 42.059 0.058 0.000 1.176 293 L HN 0.722 nan 8.230 nan 0.000 0.435 294 A N 4.785 127.635 122.820 0.049 0.000 2.343 294 A HA 0.839 5.146 4.320 -0.021 0.000 0.316 294 A C -0.385 177.237 177.584 0.063 0.000 1.104 294 A CA -0.336 51.730 52.037 0.047 0.000 0.768 294 A CB 1.396 20.404 19.000 0.014 0.000 1.213 294 A HN 0.943 nan 8.150 nan 0.000 0.456 295 A N 3.191 126.052 122.820 0.069 0.000 2.276 295 A HA 0.712 5.020 4.320 -0.021 0.000 0.300 295 A C -0.059 177.459 177.584 -0.110 0.000 1.235 295 A CA -0.528 51.522 52.037 0.022 0.000 0.867 295 A CB 0.295 19.372 19.000 0.128 0.000 1.137 295 A HN 0.657 nan 8.150 nan 0.000 0.527 296 R N 2.720 123.121 120.500 -0.165 0.000 2.532 296 R HA 0.432 4.760 4.340 -0.021 0.000 0.297 296 R C -3.201 172.967 176.300 -0.220 0.000 0.984 296 R CA -2.230 53.778 56.100 -0.155 0.000 0.884 296 R CB 1.625 31.879 30.300 -0.077 0.000 1.182 296 R HN 0.401 nan 8.270 nan 0.000 0.442 297 P HA 0.036 nan 4.420 nan 0.000 0.268 297 P C -0.319 176.912 177.300 -0.116 0.000 1.205 297 P CA -0.224 62.750 63.100 -0.209 0.000 0.771 297 P CB 0.732 32.337 31.700 -0.158 0.000 0.858 298 V N -0.044 119.815 119.914 -0.091 0.000 2.960 298 V HA 0.615 4.723 4.120 -0.021 0.000 0.315 298 V C -0.398 175.802 176.094 0.177 0.000 1.087 298 V CA -1.089 61.237 62.300 0.042 0.000 0.982 298 V CB 2.139 33.971 31.823 0.015 0.000 1.039 298 V HN 0.325 nan 8.190 nan 0.000 0.437 299 K N 2.084 122.639 120.400 0.257 0.000 2.274 299 K HA 0.787 5.095 4.320 -0.021 0.000 0.262 299 K C -0.069 176.751 176.600 0.366 0.000 0.961 299 K CA -0.375 56.063 56.287 0.251 0.000 0.833 299 K CB 1.684 34.264 32.500 0.132 0.000 1.102 299 K HN 1.205 nan 8.250 nan 0.000 0.436 300 A N 4.763 127.757 122.820 0.290 0.000 2.425 300 A HA 0.308 4.615 4.320 -0.021 0.000 0.249 300 A C -0.154 177.367 177.584 -0.106 0.000 1.084 300 A CA -0.403 51.569 52.037 -0.107 0.000 0.781 300 A CB 0.156 19.039 19.000 -0.195 0.000 1.019 300 A HN 0.651 nan 8.150 nan 0.000 0.490 301 I N 2.906 123.342 120.570 -0.224 0.000 2.306 301 I HA 0.228 4.386 4.170 -0.021 0.000 0.288 301 I C -0.034 175.977 176.117 -0.176 0.000 1.036 301 I CA 0.303 61.529 61.300 -0.124 0.000 1.221 301 I CB 0.345 38.290 38.000 -0.093 0.000 1.385 301 I HN 0.513 nan 8.210 nan 0.000 0.472 302 T N 7.868 122.354 114.554 -0.113 0.000 2.874 302 T HA 0.432 4.770 4.350 -0.021 0.000 0.321 302 T C -1.810 172.848 174.700 -0.070 0.000 1.075 302 T CA -0.967 61.074 62.100 -0.098 0.000 0.966 302 T CB 1.272 70.101 68.868 -0.066 0.000 1.001 302 T HN 0.420 nan 8.240 nan 0.000 0.476 303 P HA 0.480 nan 4.420 nan 0.000 0.278 303 P C -3.024 174.186 177.300 -0.151 0.000 1.266 303 P CA -2.144 60.895 63.100 -0.102 0.000 0.807 303 P CB 0.058 31.713 31.700 -0.075 0.000 1.094 304 P HA 0.067 nan 4.420 nan 0.000 0.266 304 P C -0.279 176.853 177.300 -0.279 0.000 1.195 304 P CA 0.494 63.383 63.100 -0.352 0.000 0.768 304 P CB -0.049 31.250 31.700 -0.667 0.000 0.838 305 T N 5.185 119.579 114.554 -0.266 0.000 2.832 305 T HA 0.262 4.600 4.350 -0.021 0.000 0.296 305 T C -2.135 172.434 174.700 -0.218 0.000 0.968 305 T CA -1.099 60.877 62.100 -0.207 0.000 1.107 305 T CB -0.076 68.671 68.868 -0.201 0.000 0.916 305 T HN 0.267 nan 8.240 nan 0.000 0.517 306 P HA 0.208 nan 4.420 nan 0.000 0.270 306 P C -0.515 176.707 177.300 -0.130 0.000 1.223 306 P CA -0.477 62.542 63.100 -0.135 0.000 0.785 306 P CB 0.300 31.942 31.700 -0.096 0.000 0.923 307 A N 2.320 125.077 122.820 -0.106 0.000 2.592 307 A HA 0.022 4.330 4.320 -0.021 0.000 0.250 307 A C 0.179 177.701 177.584 -0.103 0.000 1.017 307 A CA 0.332 52.310 52.037 -0.098 0.000 0.794 307 A CB -0.874 18.082 19.000 -0.074 0.000 0.917 307 A HN 0.367 nan 8.150 nan 0.000 0.515 308 V N 6.192 126.034 119.914 -0.119 0.000 2.406 308 V HA 0.127 4.235 4.120 -0.021 0.000 0.272 308 V C 1.591 177.636 176.094 -0.082 0.000 1.043 308 V CA -0.380 61.856 62.300 -0.107 0.000 0.915 308 V CB 0.968 32.708 31.823 -0.139 0.000 0.988 308 V HN 1.059 nan 8.190 nan 0.000 0.466 309 R N 3.687 124.149 120.500 -0.063 0.000 2.083 309 R HA -0.076 4.252 4.340 -0.021 0.000 0.237 309 R C 1.296 177.575 176.300 -0.034 0.000 1.137 309 R CA 1.530 57.598 56.100 -0.054 0.000 0.951 309 R CB -0.164 30.110 30.300 -0.044 0.000 0.851 309 R HN 0.735 nan 8.270 nan 0.000 0.434 310 A N 1.888 124.714 122.820 0.009 0.000 3.037 310 A HA 0.251 4.559 4.320 -0.021 0.000 0.272 310 A C -0.530 177.134 177.584 0.134 0.000 1.723 310 A CA 0.082 52.178 52.037 0.097 0.000 1.413 310 A CB 0.028 19.105 19.000 0.129 0.000 1.112 310 A HN 0.083 nan 8.150 nan 0.000 0.606 311 S N 0.609 116.351 115.700 0.069 0.000 2.569 311 S HA 0.530 4.987 4.470 -0.021 0.000 0.280 311 S C -0.991 173.645 174.600 0.059 0.000 1.111 311 S CA -0.588 57.665 58.200 0.088 0.000 0.887 311 S CB 1.226 64.397 63.200 -0.048 0.000 1.095 311 S HN 0.700 nan 8.310 nan 0.000 0.476 312 W N 3.893 125.176 121.300 -0.028 0.000 2.308 312 W HA 0.552 5.199 4.660 -0.021 0.000 0.311 312 W C -1.823 174.530 176.519 -0.276 0.000 1.088 312 W CA -0.509 56.750 57.345 -0.142 0.000 1.309 312 W CB 0.507 30.008 29.460 0.067 0.000 1.229 312 W HN 0.335 nan 8.180 nan 0.000 0.427 313 V N 7.682 127.146 119.914 -0.749 0.000 2.398 313 V HA 0.400 4.508 4.120 -0.021 0.000 0.286 313 V C 0.006 175.678 176.094 -0.704 0.000 1.026 313 V CA -0.256 61.564 62.300 -0.801 0.000 0.868 313 V CB 1.148 31.997 31.823 -1.623 0.000 0.982 313 V HN 0.674 nan 8.190 nan 0.000 0.443 314 H N 2.584 121.544 119.070 -0.183 0.000 2.948 314 H HA 0.903 5.447 4.556 -0.020 0.000 0.315 314 H C -1.263 174.266 175.328 0.335 0.000 1.360 314 H CA -1.302 54.742 56.048 -0.007 0.000 1.125 314 H CB 2.194 31.953 29.762 -0.005 0.000 1.844 314 H HN 0.433 nan 8.280 nan 0.000 0.529 315 K N 0.862 121.294 120.400 0.052 0.000 2.570 315 K HA 0.305 4.612 4.320 -0.021 0.000 0.256 315 K C -1.606 175.013 176.600 0.032 0.000 0.939 315 K CA -0.323 55.953 56.287 -0.018 0.000 0.833 315 K CB 2.680 35.179 32.500 -0.003 0.000 1.318 315 K HN 0.795 nan 8.250 nan 0.000 0.433 316 T N 1.310 115.930 114.554 0.111 0.000 2.943 316 T HA 0.864 5.202 4.350 -0.021 0.000 0.284 316 T C -0.516 174.274 174.700 0.150 0.000 1.015 316 T CA -0.113 62.139 62.100 0.255 0.000 1.042 316 T CB 0.917 69.902 68.868 0.195 0.000 1.055 316 T HN 0.680 nan 8.240 nan 0.000 0.500 317 G N 0.663 109.564 108.800 0.168 0.000 2.696 317 G HA2 0.757 4.704 3.960 -0.021 0.000 0.295 317 G HA3 0.757 4.704 3.960 -0.021 0.000 0.295 317 G C -1.589 173.403 174.900 0.154 0.000 1.398 317 G CA -0.250 44.948 45.100 0.163 0.000 0.920 317 G HN 0.990 nan 8.290 nan 0.000 0.492 318 A N 0.301 123.211 122.820 0.150 0.000 2.606 318 A HA 0.984 5.291 4.320 -0.021 0.000 0.293 318 A C -0.047 177.625 177.584 0.146 0.000 1.082 318 A CA 0.069 52.199 52.037 0.155 0.000 0.685 318 A CB 1.700 20.758 19.000 0.097 0.000 1.284 318 A HN 1.859 nan 8.150 nan 0.000 0.408 319 T N -2.268 112.407 114.554 0.202 0.000 2.742 319 T HA 0.628 4.965 4.350 -0.021 0.000 0.282 319 T C 1.281 176.088 174.700 0.179 0.000 1.025 319 T CA 0.145 62.343 62.100 0.164 0.000 1.020 319 T CB 1.016 70.030 68.868 0.244 0.000 1.317 319 T HN 1.590 nan 8.240 nan 0.000 0.538 320 G N -0.323 108.566 108.800 0.147 0.000 2.442 320 G HA2 0.147 4.094 3.960 -0.021 0.000 0.219 320 G HA3 0.147 4.094 3.960 -0.021 0.000 0.219 320 G C 1.139 176.131 174.900 0.153 0.000 1.141 320 G CA 0.637 45.812 45.100 0.125 0.000 0.763 320 G HN 1.190 nan 8.290 nan 0.000 0.554 321 G N -1.363 107.576 108.800 0.232 0.000 3.324 321 G HA2 0.485 4.433 3.960 -0.021 0.000 0.251 321 G HA3 0.485 4.433 3.960 -0.021 0.000 0.251 321 G C -0.428 174.463 174.900 -0.015 0.000 1.072 321 G CA -0.466 44.692 45.100 0.096 0.000 0.787 321 G HN 0.190 nan 8.290 nan 0.000 0.537 322 F N -0.569 119.511 119.950 0.216 0.000 2.613 322 F HA 0.709 5.223 4.527 -0.021 0.000 0.314 322 F C 0.288 176.227 175.800 0.231 0.000 1.075 322 F CA -1.090 57.077 58.000 0.278 0.000 0.945 322 F CB 2.490 41.676 39.000 0.311 0.000 1.310 322 F HN 0.007 nan 8.300 nan 0.000 0.467 323 G N 0.840 109.917 108.800 0.462 0.000 2.739 323 G HA2 0.573 4.521 3.960 -0.021 0.000 0.291 323 G HA3 0.573 4.521 3.960 -0.021 0.000 0.291 323 G C -1.653 173.423 174.900 0.292 0.000 1.478 323 G CA -0.576 44.681 45.100 0.262 0.000 1.062 323 G HN 0.554 nan 8.290 nan 0.000 0.532 324 S N 0.281 116.125 115.700 0.239 0.000 2.600 324 S HA 0.814 5.272 4.470 -0.021 0.000 0.300 324 S C -1.661 173.125 174.600 0.311 0.000 1.087 324 S CA -0.644 57.711 58.200 0.258 0.000 0.965 324 S CB 2.028 65.370 63.200 0.236 0.000 1.089 324 S HN 0.674 nan 8.310 nan 0.000 0.496 325 Y N 0.608 121.007 120.300 0.164 0.000 2.480 325 Y HA 0.595 5.132 4.550 -0.021 0.000 0.329 325 Y C -1.559 174.476 175.900 0.224 0.000 1.127 325 Y CA -0.771 57.438 58.100 0.182 0.000 1.037 325 Y CB 1.185 39.755 38.460 0.185 0.000 1.320 325 Y HN 0.551 nan 8.280 nan 0.000 0.446 326 V N 5.210 124.918 119.914 -0.344 0.000 2.686 326 V HA 1.000 5.108 4.120 -0.021 0.000 0.306 326 V C -1.639 174.226 176.094 -0.382 0.000 1.065 326 V CA 0.124 62.342 62.300 -0.137 0.000 0.894 326 V CB 1.331 33.301 31.823 0.245 0.000 1.004 326 V HN 1.255 nan 8.190 nan 0.000 0.424 327 A N 6.272 128.895 122.820 -0.329 0.000 2.549 327 A HA 1.022 5.329 4.320 -0.021 0.000 0.297 327 A C -1.263 176.027 177.584 -0.490 0.000 1.061 327 A CA -0.433 51.237 52.037 -0.612 0.000 0.690 327 A CB 1.669 20.127 19.000 -0.903 0.000 1.287 327 A HN 1.911 nan 8.150 nan 0.000 0.402 328 F N -0.800 118.682 119.950 -0.779 0.000 2.668 328 F HA 0.829 5.344 4.527 -0.021 0.000 0.309 328 F C -1.416 174.002 175.800 -0.636 0.000 1.117 328 F CA -1.219 56.401 58.000 -0.633 0.000 0.951 328 F CB 1.324 40.023 39.000 -0.503 0.000 1.323 328 F HN 0.311 nan 8.300 nan 0.000 0.451 329 I N 2.516 122.878 120.570 -0.347 0.000 2.495 329 I HA 0.310 4.467 4.170 -0.021 0.000 0.277 329 I C -2.153 173.846 176.117 -0.197 0.000 1.045 329 I CA -1.879 59.182 61.300 -0.398 0.000 1.135 329 I CB 1.858 39.471 38.000 -0.644 0.000 1.241 329 I HN 0.380 nan 8.210 nan 0.000 0.469 330 P HA -0.237 nan 4.420 nan 0.000 0.216 330 P C 1.472 178.709 177.300 -0.105 0.000 1.157 330 P CA 1.259 64.319 63.100 -0.068 0.000 0.880 330 P CB 0.381 32.051 31.700 -0.050 0.000 0.791 331 E N -0.197 119.943 120.200 -0.100 0.000 2.160 331 E HA -0.209 4.129 4.350 -0.021 0.000 0.195 331 E C 1.321 177.863 176.600 -0.097 0.000 0.991 331 E CA 1.450 57.804 56.400 -0.075 0.000 0.810 331 E CB -0.363 29.322 29.700 -0.026 0.000 0.742 331 E HN 0.016 nan 8.360 nan 0.000 0.466 332 K N 0.281 120.592 120.400 -0.148 0.000 2.374 332 K HA 0.047 4.355 4.320 -0.021 0.000 0.196 332 K C -0.189 176.297 176.600 -0.190 0.000 1.023 332 K CA 0.324 56.511 56.287 -0.166 0.000 1.103 332 K CB 0.633 33.007 32.500 -0.211 0.000 0.848 332 K HN 0.072 nan 8.250 nan 0.000 0.528 333 E N 0.341 120.438 120.200 -0.172 0.000 2.440 333 E HA -0.237 4.101 4.350 -0.021 0.000 0.246 333 E C -0.428 176.064 176.600 -0.180 0.000 1.165 333 E CA 0.483 56.778 56.400 -0.174 0.000 0.726 333 E CB -2.036 27.557 29.700 -0.178 0.000 1.271 333 E HN 0.132 nan 8.360 nan 0.000 0.397 334 L N -0.615 120.503 121.223 -0.175 0.000 2.365 334 L HA 0.802 5.130 4.340 -0.021 0.000 0.273 334 L C 0.344 177.134 176.870 -0.132 0.000 1.000 334 L CA 0.257 55.011 54.840 -0.142 0.000 0.819 334 L CB 2.078 44.033 42.059 -0.173 0.000 1.284 334 L HN 0.120 nan 8.230 nan 0.000 0.418 335 G N 4.067 112.820 108.800 -0.077 0.000 2.660 335 G HA2 0.645 4.593 3.960 -0.021 0.000 0.290 335 G HA3 0.645 4.593 3.960 -0.021 0.000 0.290 335 G C -2.176 172.715 174.900 -0.014 0.000 1.432 335 G CA -0.462 44.596 45.100 -0.069 0.000 0.807 335 G HN 0.786 nan 8.290 nan 0.000 0.485 336 I N -0.242 120.327 120.570 -0.003 0.000 2.827 336 I HA 0.653 4.811 4.170 -0.021 0.000 0.298 336 I C -1.401 174.780 176.117 0.108 0.000 1.235 336 I CA -0.970 60.375 61.300 0.076 0.000 1.021 336 I CB 2.325 40.390 38.000 0.109 0.000 1.259 336 I HN 0.383 nan 8.210 nan 0.000 0.427 337 V N 7.233 127.246 119.914 0.164 0.000 2.588 337 V HA 0.526 4.634 4.120 -0.021 0.000 0.304 337 V C -0.493 175.732 176.094 0.218 0.000 1.042 337 V CA -0.437 61.977 62.300 0.190 0.000 0.877 337 V CB 1.843 33.787 31.823 0.201 0.000 0.996 337 V HN 0.646 nan 8.190 nan 0.000 0.425 338 M N 6.078 125.822 119.600 0.240 0.000 2.134 338 M HA 0.604 5.071 4.480 -0.021 0.000 0.310 338 M C -1.317 175.084 176.300 0.168 0.000 0.966 338 M CA -0.135 55.306 55.300 0.234 0.000 0.922 338 M CB 1.814 34.604 32.600 0.317 0.000 1.537 338 M HN 0.394 nan 8.290 nan 0.000 0.424 339 L N 2.915 124.133 121.223 -0.009 0.000 2.333 339 L HA 0.980 5.307 4.340 -0.021 0.000 0.280 339 L C -0.425 176.278 176.870 -0.279 0.000 1.004 339 L CA -0.698 53.991 54.840 -0.252 0.000 0.820 339 L CB 1.813 43.382 42.059 -0.817 0.000 1.247 339 L HN 0.787 nan 8.230 nan 0.000 0.416 340 A N 1.924 124.843 122.820 0.166 0.000 2.498 340 A HA 0.601 4.909 4.320 -0.021 0.000 0.298 340 A C -0.498 177.454 177.584 0.612 0.000 1.075 340 A CA -0.749 51.532 52.037 0.406 0.000 0.714 340 A CB 1.336 20.570 19.000 0.390 0.000 1.299 340 A HN 0.751 nan 8.150 nan 0.000 0.407 341 N N 1.106 120.099 118.700 0.488 0.000 2.575 341 N HA 0.194 4.922 4.740 -0.021 0.000 0.275 341 N C -0.510 175.008 175.510 0.013 0.000 1.202 341 N CA -0.124 52.925 53.050 -0.000 0.000 0.945 341 N CB 0.266 38.692 38.487 -0.102 0.000 1.247 341 N HN 0.601 nan 8.380 nan 0.000 0.510 342 K N 0.166 120.667 120.400 0.169 0.000 2.543 342 K HA 0.214 4.521 4.320 -0.021 0.000 0.255 342 K C -1.616 175.174 176.600 0.317 0.000 0.934 342 K CA -0.661 55.745 56.287 0.199 0.000 0.810 342 K CB 1.227 33.840 32.500 0.189 0.000 1.315 342 K HN -0.019 nan 8.250 nan 0.000 0.433 343 N N 3.926 122.768 118.700 0.236 0.000 2.663 343 N HA 0.093 4.821 4.740 -0.021 0.000 0.250 343 N C -1.289 174.324 175.510 0.171 0.000 1.129 343 N CA -0.204 52.960 53.050 0.190 0.000 0.995 343 N CB -0.184 38.386 38.487 0.139 0.000 1.324 343 N HN 0.432 nan 8.380 nan 0.000 0.512 344 Y N 1.198 121.547 120.300 0.082 0.000 2.354 344 Y HA 0.715 5.252 4.550 -0.022 0.000 0.322 344 Y C -2.387 173.537 175.900 0.041 0.000 1.253 344 Y CA -3.409 54.722 58.100 0.053 0.000 1.272 344 Y CB -0.660 37.826 38.460 0.043 0.000 1.255 344 Y HN 0.257 nan 8.280 nan 0.000 0.500 345 P HA -0.060 nan 4.420 nan 0.000 0.259 345 P C 0.153 177.357 177.300 -0.160 0.000 1.163 345 P CA 0.494 63.569 63.100 -0.042 0.000 0.760 345 P CB 0.617 32.339 31.700 0.036 0.000 0.762 346 N N 4.852 123.455 118.700 -0.162 0.000 2.104 346 N HA -0.133 4.594 4.740 -0.021 0.000 0.190 346 N C -0.860 174.562 175.510 -0.148 0.000 1.024 346 N CA 1.778 54.717 53.050 -0.184 0.000 0.853 346 N CB -1.710 36.705 38.487 -0.119 0.000 1.008 346 N HN 0.448 nan 8.380 nan 0.000 0.424 347 P HA -0.055 nan 4.420 nan 0.000 0.218 347 P C 1.046 178.322 177.300 -0.039 0.000 1.148 347 P CA 1.375 64.438 63.100 -0.061 0.000 0.822 347 P CB -0.038 31.638 31.700 -0.040 0.000 0.784 348 A N -0.165 122.659 122.820 0.008 0.000 1.969 348 A HA -0.191 4.117 4.320 -0.021 0.000 0.218 348 A C 2.179 179.827 177.584 0.106 0.000 1.169 348 A CA 1.270 53.360 52.037 0.089 0.000 0.635 348 A CB -0.864 18.260 19.000 0.207 0.000 0.810 348 A HN 0.110 nan 8.150 nan 0.000 0.445 349 R N -0.645 119.859 120.500 0.006 0.000 2.066 349 R HA -0.058 4.270 4.340 -0.021 0.000 0.232 349 R C 1.999 178.172 176.300 -0.212 0.000 1.131 349 R CA 1.427 57.481 56.100 -0.076 0.000 0.955 349 R CB -0.688 29.411 30.300 -0.334 0.000 0.851 349 R HN 0.357 nan 8.270 nan 0.000 0.432 350 V N 1.915 121.645 119.914 -0.307 0.000 2.343 350 V HA -0.244 3.864 4.120 -0.021 0.000 0.247 350 V C 1.669 177.831 176.094 0.114 0.000 1.051 350 V CA 1.937 64.166 62.300 -0.119 0.000 1.036 350 V CB -0.489 31.301 31.823 -0.055 0.000 0.654 350 V HN 0.249 nan 8.190 nan 0.000 0.451 351 D N 0.442 120.877 120.400 0.058 0.000 2.104 351 D HA -0.150 4.477 4.640 -0.021 0.000 0.194 351 D C 2.235 178.658 176.300 0.206 0.000 0.994 351 D CA 1.809 55.870 54.000 0.101 0.000 0.830 351 D CB -0.344 40.481 40.800 0.043 0.000 0.959 351 D HN 0.445 nan 8.370 nan 0.000 0.452 352 A N 0.968 123.890 122.820 0.170 0.000 1.873 352 A HA -0.016 4.292 4.320 -0.021 0.000 0.215 352 A C 2.322 180.060 177.584 0.257 0.000 1.186 352 A CA 2.259 54.403 52.037 0.178 0.000 0.616 352 A CB -0.763 18.312 19.000 0.126 0.000 0.823 352 A HN 0.234 nan 8.150 nan 0.000 0.442 353 A N -1.650 121.377 122.820 0.346 0.000 1.902 353 A HA -0.192 4.115 4.320 -0.021 0.000 0.217 353 A C 2.021 179.946 177.584 0.568 0.000 1.181 353 A CA 1.562 53.888 52.037 0.481 0.000 0.623 353 A CB -0.927 18.527 19.000 0.758 0.000 0.818 353 A HN 0.832 nan 8.150 nan 0.000 0.443 354 W N 0.327 121.877 121.300 0.417 0.000 2.381 354 W HA -0.192 4.455 4.660 -0.021 0.000 0.301 354 W C 2.460 179.124 176.519 0.242 0.000 1.205 354 W CA 1.953 59.499 57.345 0.334 0.000 1.285 354 W CB -0.168 29.330 29.460 0.063 0.000 1.133 354 W HN 0.508 nan 8.180 nan 0.000 0.521 355 Q N 0.236 120.323 119.800 0.478 0.000 2.096 355 Q HA -0.252 4.076 4.340 -0.021 0.000 0.204 355 Q C 2.074 178.129 176.000 0.091 0.000 0.982 355 Q CA 2.655 58.636 55.803 0.296 0.000 0.850 355 Q CB -0.470 28.420 28.738 0.252 0.000 0.901 355 Q HN 0.418 nan 8.270 nan 0.000 0.422 356 I N 0.160 120.794 120.570 0.108 0.000 2.163 356 I HA -0.287 3.871 4.170 -0.021 0.000 0.240 356 I C 2.149 178.273 176.117 0.011 0.000 1.081 356 I CA 0.911 62.241 61.300 0.050 0.000 1.353 356 I CB -0.181 37.859 38.000 0.067 0.000 1.054 356 I HN 0.276 nan 8.210 nan 0.000 0.407 357 L N 0.400 121.637 121.223 0.023 0.000 2.093 357 L HA -0.207 4.121 4.340 -0.021 0.000 0.208 357 L C 2.408 179.202 176.870 -0.126 0.000 1.085 357 L CA 1.305 56.121 54.840 -0.039 0.000 0.755 357 L CB -0.919 41.122 42.059 -0.030 0.000 0.904 357 L HN 0.455 nan 8.230 nan 0.000 0.435 358 N N 0.903 119.419 118.700 -0.307 0.000 2.166 358 N HA -0.185 4.542 4.740 -0.021 0.000 0.186 358 N C 1.834 177.247 175.510 -0.162 0.000 1.019 358 N CA 1.380 54.192 53.050 -0.397 0.000 0.856 358 N CB 0.189 37.965 38.487 -1.184 0.000 0.993 358 N HN 0.303 nan 8.380 nan 0.000 0.426 359 A N 1.059 123.813 122.820 -0.110 0.000 1.969 359 A HA 0.004 4.312 4.320 -0.021 0.000 0.218 359 A C 2.179 179.766 177.584 0.006 0.000 1.169 359 A CA 0.727 52.745 52.037 -0.031 0.000 0.635 359 A CB -0.305 18.687 19.000 -0.014 0.000 0.810 359 A HN 0.352 nan 8.150 nan 0.000 0.445 360 L N -0.250 120.986 121.223 0.022 0.000 2.554 360 L HA 0.042 4.370 4.340 -0.021 0.000 0.225 360 L C 1.555 178.503 176.870 0.130 0.000 1.104 360 L CA -0.049 54.856 54.840 0.109 0.000 0.866 360 L CB -0.406 41.748 42.059 0.159 0.000 1.047 360 L HN 0.641 nan 8.230 nan 0.000 0.468 361 Q N 0.000 119.831 119.800 0.052 0.000 2.315 361 Q HA 0.000 4.328 4.340 -0.021 0.000 0.214 361 Q CA 0.000 55.827 55.803 0.039 0.000 1.022 361 Q CB 0.000 28.789 28.738 0.085 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481