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 3ixg_1_B DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFIGVL 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 INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.461 177.584 -0.206 0.000 1.274 4 A CA 0.000 51.908 52.037 -0.215 0.000 0.836 4 A CB 0.000 18.878 19.000 -0.203 0.000 0.831 5 P HA 0.131 nan 4.420 nan 0.000 0.264 5 P C 0.981 178.176 177.300 -0.175 0.000 1.183 5 P CA 0.194 63.167 63.100 -0.212 0.000 0.763 5 P CB 0.661 32.192 31.700 -0.282 0.000 0.807 6 Q N 2.841 122.579 119.800 -0.104 0.000 2.152 6 Q HA -0.313 4.027 4.340 -0.000 0.000 0.206 6 Q C 1.934 177.879 176.000 -0.091 0.000 0.985 6 Q CA 1.776 57.536 55.803 -0.072 0.000 0.863 6 Q CB -0.299 28.410 28.738 -0.048 0.000 0.904 6 Q HN 0.499 nan 8.270 nan 0.000 0.422 7 Q N -0.074 119.648 119.800 -0.130 0.000 2.112 7 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 7 Q C 1.986 177.878 176.000 -0.180 0.000 0.987 7 Q CA 2.009 57.721 55.803 -0.151 0.000 0.858 7 Q CB -0.132 28.489 28.738 -0.195 0.000 0.905 7 Q HN 0.627 nan 8.270 nan 0.000 0.420 8 I N 0.131 120.556 120.570 -0.241 0.000 2.286 8 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 8 I C 1.791 177.846 176.117 -0.104 0.000 1.104 8 I CA 1.057 62.230 61.300 -0.212 0.000 1.397 8 I CB -0.342 37.483 38.000 -0.291 0.000 1.072 8 I HN 0.259 nan 8.210 nan 0.000 0.417 9 N N 0.844 119.533 118.700 -0.018 0.000 2.069 9 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 9 N C 1.390 176.914 175.510 0.023 0.000 1.031 9 N CA 1.511 54.600 53.050 0.065 0.000 0.852 9 N CB -0.087 38.450 38.487 0.083 0.000 1.018 9 N HN 0.251 nan 8.380 nan 0.000 0.423 10 D N 0.600 120.995 120.400 -0.009 0.000 2.104 10 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 10 D C 1.835 178.147 176.300 0.020 0.000 0.994 10 D CA 0.711 54.715 54.000 0.006 0.000 0.830 10 D CB -0.201 40.589 40.800 -0.016 0.000 0.959 10 D HN 0.181 nan 8.370 nan 0.000 0.452 11 I N -0.052 120.502 120.570 -0.028 0.000 2.406 11 I HA -0.157 4.013 4.170 -0.000 0.000 0.249 11 I C 2.022 178.113 176.117 -0.043 0.000 1.122 11 I CA 0.711 61.994 61.300 -0.027 0.000 1.431 11 I CB 0.002 37.974 38.000 -0.046 0.000 1.087 11 I HN -0.174 nan 8.210 nan 0.000 0.424 12 V N 0.266 120.109 119.914 -0.119 0.000 2.295 12 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 12 V C 2.505 178.575 176.094 -0.041 0.000 1.049 12 V CA 2.428 64.611 62.300 -0.195 0.000 1.024 12 V CB -1.181 30.244 31.823 -0.662 0.000 0.648 12 V HN 0.595 nan 8.190 nan 0.000 0.447 13 H N 0.515 119.571 119.070 -0.024 0.000 2.326 13 H HA -0.149 4.407 4.556 -0.000 0.000 0.301 13 H C 2.481 177.821 175.328 0.020 0.000 1.081 13 H CA 2.077 58.173 56.048 0.080 0.000 1.334 13 H CB -0.081 29.744 29.762 0.105 0.000 1.385 13 H HN 0.220 nan 8.280 nan 0.000 0.504 14 R N -0.565 120.010 120.500 0.125 0.000 2.152 14 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 14 R C 1.154 177.436 176.300 -0.031 0.000 1.117 14 R CA 1.837 57.976 56.100 0.066 0.000 0.981 14 R CB 0.039 30.384 30.300 0.076 0.000 0.870 14 R HN 0.387 nan 8.270 nan 0.000 0.451 15 T N 0.398 114.917 114.554 -0.059 0.000 3.045 15 T HA 0.126 4.476 4.350 -0.000 0.000 0.239 15 T C 1.683 176.295 174.700 -0.146 0.000 1.008 15 T CA 0.277 62.340 62.100 -0.062 0.000 1.143 15 T CB 0.168 69.025 68.868 -0.017 0.000 0.894 15 T HN 0.031 nan 8.240 nan 0.000 0.451 16 I N 1.890 122.317 120.570 -0.238 0.000 2.406 16 I HA -0.060 4.110 4.170 -0.000 0.000 0.249 16 I C 2.595 178.384 176.117 -0.546 0.000 1.122 16 I CA 1.221 62.259 61.300 -0.436 0.000 1.431 16 I CB -1.779 35.798 38.000 -0.705 0.000 1.087 16 I HN 0.226 nan 8.210 nan 0.000 0.424 17 T N 2.485 116.731 114.554 -0.513 0.000 2.597 17 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 17 T C -0.244 174.274 174.700 -0.303 0.000 1.053 17 T CA 2.160 63.981 62.100 -0.465 0.000 1.165 17 T CB -1.210 67.311 68.868 -0.578 0.000 0.863 17 T HN 0.227 nan 8.240 nan 0.000 0.427 18 P HA 0.031 nan 4.420 nan 0.000 0.219 18 P C 1.575 178.781 177.300 -0.156 0.000 1.150 18 P CA 0.407 63.421 63.100 -0.145 0.000 0.814 18 P CB -0.147 31.498 31.700 -0.092 0.000 0.787 19 L N -0.327 120.783 121.223 -0.189 0.000 1.990 19 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 19 L C 2.205 178.920 176.870 -0.257 0.000 1.072 19 L CA 1.913 56.635 54.840 -0.197 0.000 0.755 19 L CB -1.262 40.670 42.059 -0.212 0.000 0.889 19 L HN -0.135 nan 8.230 nan 0.000 0.432 20 I N -0.666 119.704 120.570 -0.334 0.000 2.163 20 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 20 I C 2.626 178.624 176.117 -0.199 0.000 1.085 20 I CA 1.628 62.739 61.300 -0.315 0.000 1.347 20 I CB -0.512 37.247 38.000 -0.403 0.000 1.044 20 I HN 0.456 nan 8.210 nan 0.000 0.408 21 E N 0.926 121.026 120.200 -0.166 0.000 2.012 21 E HA -0.294 4.056 4.350 -0.000 0.000 0.197 21 E C 2.177 178.726 176.600 -0.086 0.000 1.007 21 E CA 1.888 58.226 56.400 -0.102 0.000 0.816 21 E CB -0.196 29.453 29.700 -0.086 0.000 0.762 21 E HN 0.532 nan 8.360 nan 0.000 0.451 22 Q N -0.553 119.194 119.800 -0.088 0.000 2.152 22 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 22 Q C 2.099 178.065 176.000 -0.056 0.000 0.985 22 Q CA 1.498 57.264 55.803 -0.061 0.000 0.863 22 Q CB 0.015 28.723 28.738 -0.050 0.000 0.904 22 Q HN 0.227 nan 8.270 nan 0.000 0.422 23 Q N -0.042 119.702 119.800 -0.093 0.000 2.392 23 Q HA 0.073 4.413 4.340 -0.000 0.000 0.203 23 Q C -0.278 175.680 176.000 -0.070 0.000 0.917 23 Q CA 0.232 55.989 55.803 -0.077 0.000 0.939 23 Q CB 0.622 29.267 28.738 -0.155 0.000 1.063 23 Q HN 0.273 nan 8.270 nan 0.000 0.516 24 K N 0.777 121.128 120.400 -0.081 0.000 3.257 24 K HA -0.180 4.140 4.320 -0.000 0.000 0.270 24 K C -0.636 175.921 176.600 -0.071 0.000 0.984 24 K CA 0.194 56.442 56.287 -0.065 0.000 0.739 24 K CB -1.898 30.578 32.500 -0.041 0.000 1.351 24 K HN 0.234 nan 8.250 nan 0.000 0.463 25 I N 0.873 121.376 120.570 -0.112 0.000 2.396 25 I HA 0.040 4.210 4.170 -0.000 0.000 0.289 25 I C -0.970 175.132 176.117 -0.024 0.000 1.056 25 I CA -2.148 59.093 61.300 -0.097 0.000 1.365 25 I CB 0.965 38.831 38.000 -0.224 0.000 1.407 25 I HN 0.035 nan 8.210 nan 0.000 0.509 26 P HA 0.012 nan 4.420 nan 0.000 0.216 26 P C 0.327 177.744 177.300 0.195 0.000 1.153 26 P CA 0.482 63.603 63.100 0.034 0.000 0.844 26 P CB 0.301 31.889 31.700 -0.188 0.000 0.787 27 G N -1.370 107.569 108.800 0.232 0.000 2.718 27 G HA2 0.676 4.636 3.960 -0.000 0.000 0.295 27 G HA3 0.676 4.636 3.960 -0.000 0.000 0.295 27 G C -1.953 173.211 174.900 0.439 0.000 1.421 27 G CA -0.374 44.938 45.100 0.352 0.000 0.902 27 G HN 0.074 nan 8.290 nan 0.000 0.501 28 M N 1.037 120.929 119.600 0.486 0.000 2.426 28 M HA 0.691 5.171 4.480 -0.000 0.000 0.289 28 M C -1.763 174.815 176.300 0.464 0.000 1.168 28 M CA -0.526 54.996 55.300 0.371 0.000 0.933 28 M CB 2.101 34.833 32.600 0.220 0.000 1.750 28 M HN 1.274 nan 8.290 nan 0.000 0.494 29 A N 3.305 126.257 122.820 0.221 0.000 2.393 29 A HA 0.872 5.192 4.320 -0.000 0.000 0.306 29 A C -1.828 175.927 177.584 0.285 0.000 1.050 29 A CA -0.627 51.582 52.037 0.287 0.000 0.724 29 A CB 1.941 21.069 19.000 0.213 0.000 1.248 29 A HN 0.642 nan 8.150 nan 0.000 0.424 30 V N 0.967 121.148 119.914 0.444 0.000 2.656 30 V HA 0.798 4.918 4.120 -0.000 0.000 0.307 30 V C 0.080 176.443 176.094 0.449 0.000 1.051 30 V CA -0.197 62.364 62.300 0.434 0.000 0.893 30 V CB 1.870 34.013 31.823 0.533 0.000 0.999 30 V HN 1.439 nan 8.190 nan 0.000 0.426 31 A N 4.137 127.158 122.820 0.335 0.000 2.330 31 A HA 0.856 5.176 4.320 -0.000 0.000 0.313 31 A C -1.044 176.660 177.584 0.201 0.000 1.124 31 A CA -0.526 51.654 52.037 0.237 0.000 0.774 31 A CB 1.635 20.736 19.000 0.169 0.000 1.198 31 A HN 0.657 nan 8.150 nan 0.000 0.465 32 V N 3.677 123.733 119.914 0.237 0.000 2.370 32 V HA 0.339 4.459 4.120 -0.000 0.000 0.283 32 V C -0.714 175.494 176.094 0.189 0.000 1.023 32 V CA -0.279 62.155 62.300 0.223 0.000 0.857 32 V CB 1.137 33.126 31.823 0.278 0.000 0.985 32 V HN 0.705 nan 8.190 nan 0.000 0.443 33 I N 6.084 126.721 120.570 0.112 0.000 2.304 33 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 33 I C -0.623 175.596 176.117 0.170 0.000 1.018 33 I CA -0.300 61.038 61.300 0.064 0.000 1.260 33 I CB 0.684 38.654 38.000 -0.051 0.000 1.390 33 I HN 0.582 nan 8.210 nan 0.000 0.475 34 Y N 5.088 125.453 120.300 0.108 0.000 2.361 34 Y HA 0.335 4.885 4.550 0.000 0.000 0.337 34 Y C 0.384 176.339 175.900 0.093 0.000 0.965 34 Y CA -0.962 57.211 58.100 0.121 0.000 1.091 34 Y CB 1.300 39.875 38.460 0.191 0.000 1.182 34 Y HN 0.683 nan 8.280 nan 0.000 0.450 35 Q N 4.455 123.925 119.800 -0.550 0.000 2.408 35 Q HA -0.281 4.059 4.340 -0.000 0.000 0.290 35 Q C 1.101 176.992 176.000 -0.182 0.000 1.221 35 Q CA 1.334 56.901 55.803 -0.394 0.000 0.895 35 Q CB -1.527 26.942 28.738 -0.449 0.000 1.241 35 Q HN 1.357 nan 8.270 nan 0.000 0.494 36 G N -0.294 108.421 108.800 -0.142 0.000 2.179 36 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 36 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 36 G C 0.001 174.831 174.900 -0.118 0.000 0.977 36 G CA 0.548 45.574 45.100 -0.123 0.000 0.641 36 G HN 0.339 nan 8.290 nan 0.000 0.533 37 K N 1.460 121.795 120.400 -0.108 0.000 2.206 37 K HA 0.622 4.942 4.320 -0.000 0.000 0.264 37 K C -2.510 173.845 176.600 -0.409 0.000 0.967 37 K CA -2.354 53.792 56.287 -0.234 0.000 0.844 37 K CB 2.322 34.687 32.500 -0.226 0.000 1.099 37 K HN 0.033 nan 8.250 nan 0.000 0.441 38 P HA 0.167 nan 4.420 nan 0.000 0.284 38 P C -1.500 175.186 177.300 -1.022 0.000 1.253 38 P CA -0.183 62.550 63.100 -0.612 0.000 0.800 38 P CB 0.478 31.868 31.700 -0.517 0.000 0.961 39 Y N 1.382 121.406 120.300 -0.460 0.000 2.391 39 Y HA 0.468 5.018 4.550 -0.000 0.000 0.341 39 Y C -0.098 175.450 175.900 -0.587 0.000 0.965 39 Y CA -0.607 57.221 58.100 -0.455 0.000 1.067 39 Y CB 1.736 40.120 38.460 -0.126 0.000 1.199 39 Y HN 0.285 nan 8.280 nan 0.000 0.450 40 Y N 2.341 122.490 120.300 -0.251 0.000 2.409 40 Y HA 0.688 5.238 4.550 -0.000 0.000 0.339 40 Y C -1.055 174.456 175.900 -0.649 0.000 1.033 40 Y CA -1.541 56.419 58.100 -0.233 0.000 1.094 40 Y CB 1.368 39.748 38.460 -0.134 0.000 1.210 40 Y HN 0.391 nan 8.280 nan 0.000 0.456 41 F N 0.555 120.565 119.950 0.100 0.000 2.573 41 F HA 0.575 5.102 4.527 -0.000 0.000 0.316 41 F C -0.343 175.261 175.800 -0.327 0.000 1.148 41 F CA -0.926 56.929 58.000 -0.242 0.000 0.940 41 F CB 2.313 41.176 39.000 -0.229 0.000 1.214 41 F HN 0.417 nan 8.300 nan 0.000 0.448 42 T N -1.053 113.261 114.554 -0.401 0.000 2.893 42 T HA 0.675 5.025 4.350 -0.000 0.000 0.291 42 T C -1.469 173.028 174.700 -0.338 0.000 1.028 42 T CA -0.717 61.297 62.100 -0.142 0.000 0.995 42 T CB 1.984 70.862 68.868 0.016 0.000 1.051 42 T HN 0.561 nan 8.240 nan 0.000 0.470 43 W N 0.503 121.892 121.300 0.148 0.000 3.138 43 W HA 0.508 5.168 4.660 -0.000 0.000 0.331 43 W C 0.778 177.344 176.519 0.079 0.000 1.166 43 W CA -0.036 57.365 57.345 0.094 0.000 1.212 43 W CB 1.765 31.272 29.460 0.078 0.000 1.399 43 W HN 1.415 nan 8.180 nan 0.000 0.514 44 G N 1.531 110.457 108.800 0.210 0.000 2.562 44 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.250 44 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.250 44 G C -1.520 173.366 174.900 -0.024 0.000 1.269 44 G CA -0.347 44.786 45.100 0.054 0.000 0.919 44 G HN 0.456 nan 8.290 nan 0.000 0.574 45 Y N 0.655 121.027 120.300 0.120 0.000 2.323 45 Y HA 0.576 5.126 4.550 -0.000 0.000 0.331 45 Y C 1.477 177.467 175.900 0.149 0.000 1.092 45 Y CA 0.201 58.362 58.100 0.102 0.000 1.150 45 Y CB 1.711 40.189 38.460 0.030 0.000 1.200 45 Y HN 0.823 nan 8.280 nan 0.000 0.472 46 A N 1.142 124.138 122.820 0.294 0.000 1.935 46 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 46 A C 0.327 178.125 177.584 0.356 0.000 1.178 46 A CA 1.290 53.470 52.037 0.238 0.000 0.640 46 A CB 0.069 19.140 19.000 0.119 0.000 0.825 46 A HN 0.671 nan 8.150 nan 0.000 0.447 47 D N -1.004 119.622 120.400 0.376 0.000 2.402 47 D HA 0.396 5.036 4.640 -0.000 0.000 0.252 47 D C 0.633 177.084 176.300 0.252 0.000 1.294 47 D CA -0.417 53.822 54.000 0.398 0.000 0.948 47 D CB 0.712 41.729 40.800 0.362 0.000 1.202 47 D HN 0.143 nan 8.370 nan 0.000 0.561 48 I N 2.207 122.807 120.570 0.049 0.000 2.099 48 I HA -0.273 3.897 4.170 -0.000 0.000 0.239 48 I C 2.491 178.479 176.117 -0.215 0.000 1.066 48 I CA 1.514 62.549 61.300 -0.441 0.000 1.324 48 I CB -0.077 37.536 38.000 -0.645 0.000 1.037 48 I HN 0.452 nan 8.210 nan 0.000 0.401 49 A N 0.673 123.446 122.820 -0.079 0.000 1.865 49 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 49 A C 2.172 179.752 177.584 -0.007 0.000 1.191 49 A CA 1.743 53.742 52.037 -0.063 0.000 0.623 49 A CB -0.491 18.459 19.000 -0.084 0.000 0.826 49 A HN 0.364 nan 8.150 nan 0.000 0.444 50 K N -0.499 119.930 120.400 0.047 0.000 2.458 50 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 50 K C -0.520 176.153 176.600 0.121 0.000 1.024 50 K CA 0.086 56.421 56.287 0.080 0.000 1.108 50 K CB 0.031 32.593 32.500 0.103 0.000 0.846 50 K HN 0.423 nan 8.250 nan 0.000 0.518 51 K N 2.124 122.620 120.400 0.159 0.000 3.451 51 K HA -0.190 4.130 4.320 -0.000 0.000 0.273 51 K C -0.841 175.907 176.600 0.248 0.000 0.944 51 K CA 0.570 57.029 56.287 0.288 0.000 0.734 51 K CB -0.921 31.714 32.500 0.226 0.000 1.437 51 K HN 0.244 nan 8.250 nan 0.000 0.454 52 Q N 0.383 120.344 119.800 0.268 0.000 2.293 52 Q HA 0.363 4.703 4.340 -0.000 0.000 0.261 52 Q C -2.284 173.802 176.000 0.144 0.000 0.960 52 Q CA -2.132 53.773 55.803 0.171 0.000 0.882 52 Q CB 1.820 30.652 28.738 0.157 0.000 1.275 52 Q HN 0.094 nan 8.270 nan 0.000 0.445 53 P HA 0.130 nan 4.420 nan 0.000 0.277 53 P C -0.117 177.223 177.300 0.068 0.000 1.240 53 P CA -0.441 62.665 63.100 0.011 0.000 0.798 53 P CB 0.875 32.562 31.700 -0.021 0.000 0.979 54 V N 2.728 122.704 119.914 0.103 0.000 2.585 54 V HA 0.187 4.307 4.120 -0.000 0.000 0.296 54 V C 1.186 177.347 176.094 0.111 0.000 1.035 54 V CA 0.863 63.261 62.300 0.164 0.000 1.084 54 V CB 0.143 32.159 31.823 0.321 0.000 0.953 54 V HN 0.885 nan 8.190 nan 0.000 0.483 55 T N 1.430 116.042 114.554 0.096 0.000 2.888 55 T HA 0.342 4.692 4.350 -0.000 0.000 0.288 55 T C 0.540 175.262 174.700 0.037 0.000 1.063 55 T CA -0.729 61.393 62.100 0.037 0.000 1.010 55 T CB 1.612 70.479 68.868 -0.001 0.000 1.214 55 T HN 0.432 nan 8.240 nan 0.000 0.533 56 Q N -0.407 119.359 119.800 -0.057 0.000 2.443 56 Q HA -0.069 4.271 4.340 -0.000 0.000 0.213 56 Q C 1.451 177.360 176.000 -0.152 0.000 0.982 56 Q CA 1.108 56.821 55.803 -0.149 0.000 0.894 56 Q CB 0.026 28.587 28.738 -0.295 0.000 0.947 56 Q HN 0.494 nan 8.270 nan 0.000 0.480 57 Q N -0.670 119.062 119.800 -0.113 0.000 2.247 57 Q HA 0.107 4.447 4.340 -0.000 0.000 0.211 57 Q C -0.065 175.908 176.000 -0.045 0.000 0.861 57 Q CA 0.187 55.897 55.803 -0.154 0.000 0.949 57 Q CB 1.104 29.748 28.738 -0.157 0.000 1.115 57 Q HN 0.168 nan 8.270 nan 0.000 0.507 58 T N 1.816 116.383 114.554 0.023 0.000 2.888 58 T HA 0.197 4.547 4.350 -0.000 0.000 0.301 58 T C 0.365 175.071 174.700 0.011 0.000 1.001 58 T CA 0.150 62.247 62.100 -0.004 0.000 1.147 58 T CB 0.523 69.364 68.868 -0.045 0.000 0.931 58 T HN 0.094 nan 8.240 nan 0.000 0.541 59 L N 3.984 125.184 121.223 -0.039 0.000 2.276 59 L HA 0.492 4.832 4.340 -0.000 0.000 0.286 59 L C -0.531 176.308 176.870 -0.052 0.000 1.061 59 L CA -0.412 54.426 54.840 -0.003 0.000 0.807 59 L CB 0.387 42.410 42.059 -0.061 0.000 1.177 59 L HN 0.561 nan 8.230 nan 0.000 0.429 60 F N 0.956 120.952 119.950 0.076 0.000 2.522 60 F HA 0.355 4.882 4.527 -0.000 0.000 0.324 60 F C 0.403 176.011 175.800 -0.321 0.000 1.077 60 F CA -0.822 57.212 58.000 0.056 0.000 0.944 60 F CB 1.581 40.733 39.000 0.255 0.000 1.175 60 F HN 0.378 nan 8.300 nan 0.000 0.468 61 E N 2.868 122.605 120.200 -0.771 0.000 2.257 61 E HA 0.147 4.497 4.350 -0.000 0.000 0.278 61 E C 0.478 177.017 176.600 -0.100 0.000 1.049 61 E CA -0.041 56.033 56.400 -0.543 0.000 0.876 61 E CB 0.856 30.080 29.700 -0.793 0.000 1.035 61 E HN 0.622 nan 8.360 nan 0.000 0.419 62 L N 2.924 124.143 121.223 -0.006 0.000 2.418 62 L HA 0.040 4.380 4.340 -0.000 0.000 0.218 62 L C 1.470 178.429 176.870 0.149 0.000 1.125 62 L CA 0.538 55.438 54.840 0.101 0.000 0.835 62 L CB -0.790 41.328 42.059 0.098 0.000 0.953 62 L HN 0.910 nan 8.230 nan 0.000 0.454 63 G N 0.388 109.281 108.800 0.156 0.000 2.611 63 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.301 63 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.301 63 G C 0.816 175.857 174.900 0.235 0.000 1.233 63 G CA 0.425 45.665 45.100 0.233 0.000 0.993 63 G HN 0.218 nan 8.290 nan 0.000 0.553 64 S N 0.012 115.846 115.700 0.224 0.000 2.555 64 S HA 0.116 4.586 4.470 -0.000 0.000 0.230 64 S C 2.356 177.052 174.600 0.160 0.000 0.978 64 S CA 1.065 59.402 58.200 0.229 0.000 0.934 64 S CB 0.006 63.373 63.200 0.279 0.000 0.766 64 S HN 0.702 nan 8.310 nan 0.000 0.533 65 V N 1.833 121.822 119.914 0.124 0.000 2.688 65 V HA -0.183 3.937 4.120 -0.000 0.000 0.256 65 V C 2.178 178.288 176.094 0.026 0.000 1.084 65 V CA 1.609 63.933 62.300 0.041 0.000 1.103 65 V CB -0.923 30.947 31.823 0.079 0.000 0.688 65 V HN 0.473 nan 8.190 nan 0.000 0.480 66 S N -0.174 115.617 115.700 0.152 0.000 2.402 66 S HA -0.280 4.190 4.470 -0.000 0.000 0.233 66 S C 1.901 176.618 174.600 0.195 0.000 1.030 66 S CA 1.566 59.915 58.200 0.248 0.000 1.003 66 S CB -0.318 62.969 63.200 0.146 0.000 0.813 66 S HN 0.662 nan 8.310 nan 0.000 0.477 67 K N 0.844 121.316 120.400 0.119 0.000 2.209 67 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 67 K C 2.469 179.062 176.600 -0.011 0.000 1.048 67 K CA 1.562 57.920 56.287 0.117 0.000 0.940 67 K CB -0.492 32.122 32.500 0.190 0.000 0.729 67 K HN 0.639 nan 8.250 nan 0.000 0.451 68 T N -1.092 113.308 114.554 -0.255 0.000 2.867 68 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 68 T C 1.715 176.315 174.700 -0.166 0.000 1.057 68 T CA 0.798 62.569 62.100 -0.549 0.000 1.136 68 T CB -0.343 67.763 68.868 -1.269 0.000 0.874 68 T HN 0.003 nan 8.240 nan 0.000 0.466 69 F N 1.467 121.399 119.950 -0.031 0.000 2.146 69 F HA 0.252 4.779 4.527 -0.000 0.000 0.298 69 F C 2.329 178.172 175.800 0.071 0.000 1.096 69 F CA 0.227 58.201 58.000 -0.043 0.000 1.275 69 F CB -0.647 38.259 39.000 -0.156 0.000 1.008 69 F HN 0.113 nan 8.300 nan 0.000 0.480 70 I N 0.008 120.741 120.570 0.271 0.000 2.163 70 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 70 I C 2.778 179.069 176.117 0.291 0.000 1.085 70 I CA 1.630 63.103 61.300 0.289 0.000 1.347 70 I CB -1.260 36.947 38.000 0.344 0.000 1.044 70 I HN 0.228 nan 8.210 nan 0.000 0.408 71 G N 0.437 109.383 108.800 0.243 0.000 2.418 71 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 71 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 71 G C 1.702 176.770 174.900 0.280 0.000 1.158 71 G CA 0.889 46.133 45.100 0.241 0.000 0.771 71 G HN 0.260 nan 8.290 nan 0.000 0.545 72 V N 0.588 120.684 119.914 0.303 0.000 2.515 72 V HA -0.086 4.034 4.120 -0.000 0.000 0.250 72 V C 2.642 178.882 176.094 0.243 0.000 1.058 72 V CA 1.441 63.944 62.300 0.337 0.000 1.064 72 V CB -0.261 31.883 31.823 0.534 0.000 0.675 72 V HN 0.357 nan 8.190 nan 0.000 0.461 73 L N 1.457 122.800 121.223 0.200 0.000 2.017 73 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 73 L C 2.368 179.244 176.870 0.011 0.000 1.073 73 L CA 2.570 57.456 54.840 0.078 0.000 0.745 73 L CB -1.350 40.733 42.059 0.041 0.000 0.894 73 L HN 0.260 nan 8.230 nan 0.000 0.432 74 G N -1.099 107.731 108.800 0.051 0.000 2.446 74 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 74 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 74 G C 1.525 176.505 174.900 0.135 0.000 1.168 74 G CA 0.658 45.773 45.100 0.025 0.000 0.771 74 G HN 0.626 nan 8.290 nan 0.000 0.551 75 G N 0.703 109.620 108.800 0.195 0.000 2.446 75 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 75 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 75 G C 1.462 176.423 174.900 0.102 0.000 1.168 75 G CA 1.448 46.646 45.100 0.162 0.000 0.771 75 G HN 0.522 nan 8.290 nan 0.000 0.551 76 D N 0.518 120.971 120.400 0.087 0.000 2.149 76 D HA 0.015 4.655 4.640 -0.000 0.000 0.198 76 D C 2.630 178.935 176.300 0.010 0.000 0.990 76 D CA 1.516 55.546 54.000 0.050 0.000 0.839 76 D CB -0.277 40.554 40.800 0.052 0.000 0.948 76 D HN 0.263 nan 8.370 nan 0.000 0.460 77 A N -0.123 122.681 122.820 -0.026 0.000 1.969 77 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 77 A C 2.285 179.844 177.584 -0.042 0.000 1.169 77 A CA 0.960 52.954 52.037 -0.071 0.000 0.635 77 A CB -0.677 18.223 19.000 -0.166 0.000 0.810 77 A HN 0.386 nan 8.150 nan 0.000 0.445 78 I N -0.096 120.473 120.570 -0.003 0.000 2.142 78 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 78 I C 2.958 179.091 176.117 0.027 0.000 1.078 78 I CA 1.150 62.465 61.300 0.025 0.000 1.343 78 I CB -0.436 37.603 38.000 0.066 0.000 1.046 78 I HN 0.317 nan 8.210 nan 0.000 0.405 79 A N 0.752 123.592 122.820 0.033 0.000 1.986 79 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 79 A C 2.335 179.929 177.584 0.016 0.000 1.171 79 A CA 1.616 53.670 52.037 0.028 0.000 0.640 79 A CB -0.656 18.365 19.000 0.034 0.000 0.811 79 A HN 0.372 nan 8.150 nan 0.000 0.451 80 R N -1.624 118.879 120.500 0.006 0.000 2.276 80 R HA 0.135 4.475 4.340 -0.000 0.000 0.203 80 R C 1.344 177.645 176.300 0.002 0.000 1.017 80 R CA 0.543 56.642 56.100 -0.001 0.000 1.010 80 R CB -0.203 30.088 30.300 -0.015 0.000 0.900 80 R HN 0.726 nan 8.270 nan 0.000 0.469 81 G N 1.161 109.966 108.800 0.008 0.000 2.143 81 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.248 81 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.248 81 G C 0.470 175.382 174.900 0.020 0.000 0.991 81 G CA 0.551 45.661 45.100 0.018 0.000 0.689 81 G HN 0.453 nan 8.290 nan 0.000 0.522 82 E N -0.664 119.536 120.200 -0.000 0.000 2.230 82 E HA 0.276 4.626 4.350 -0.000 0.000 0.192 82 E C 1.440 178.050 176.600 0.016 0.000 0.987 82 E CA 1.124 57.523 56.400 -0.003 0.000 0.841 82 E CB 0.225 29.891 29.700 -0.056 0.000 0.783 82 E HN 0.924 nan 8.360 nan 0.000 0.481 83 I N -2.937 117.618 120.570 -0.024 0.000 3.102 83 I HA 0.486 4.656 4.170 -0.000 0.000 0.310 83 I C -1.420 174.721 176.117 0.040 0.000 1.246 83 I CA -1.238 60.038 61.300 -0.041 0.000 0.979 83 I CB 2.326 40.115 38.000 -0.353 0.000 1.267 83 I HN -0.363 nan 8.210 nan 0.000 0.451 84 K N 2.707 123.166 120.400 0.100 0.000 2.426 84 K HA 0.521 4.841 4.320 -0.000 0.000 0.251 84 K C 0.005 176.668 176.600 0.105 0.000 0.941 84 K CA -0.812 55.533 56.287 0.096 0.000 0.808 84 K CB 2.917 35.480 32.500 0.105 0.000 1.265 84 K HN 0.633 nan 8.250 nan 0.000 0.432 85 L N 0.954 122.228 121.223 0.084 0.000 2.376 85 L HA -0.120 4.220 4.340 -0.000 0.000 0.219 85 L C 1.824 178.718 176.870 0.041 0.000 1.133 85 L CA 1.120 55.996 54.840 0.059 0.000 0.816 85 L CB -0.176 41.882 42.059 -0.001 0.000 0.933 85 L HN 0.664 nan 8.230 nan 0.000 0.449 86 S N -2.858 112.878 115.700 0.059 0.000 2.593 86 S HA 0.043 4.513 4.470 -0.000 0.000 0.217 86 S C 0.460 175.116 174.600 0.093 0.000 0.966 86 S CA -0.449 57.783 58.200 0.053 0.000 0.914 86 S CB -0.340 62.890 63.200 0.051 0.000 0.776 86 S HN 0.179 nan 8.310 nan 0.000 0.523 87 D N 4.398 124.885 120.400 0.145 0.000 2.389 87 D HA 0.294 4.934 4.640 -0.000 0.000 0.247 87 D C -2.437 173.987 176.300 0.207 0.000 1.128 87 D CA -1.600 52.517 54.000 0.196 0.000 0.884 87 D CB 0.839 41.859 40.800 0.366 0.000 1.194 87 D HN 0.191 nan 8.370 nan 0.000 0.441 88 P HA 0.004 nan 4.420 nan 0.000 0.268 88 P C 0.781 178.228 177.300 0.245 0.000 1.205 88 P CA -0.158 63.059 63.100 0.196 0.000 0.771 88 P CB 0.634 32.422 31.700 0.146 0.000 0.858 89 T N 1.387 116.125 114.554 0.306 0.000 2.685 89 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 89 T C 1.708 176.542 174.700 0.224 0.000 1.034 89 T CA 2.685 64.970 62.100 0.308 0.000 1.149 89 T CB -1.012 68.092 68.868 0.393 0.000 0.860 89 T HN 0.667 nan 8.240 nan 0.000 0.449 90 T N 0.110 114.767 114.554 0.172 0.000 3.007 90 T HA 0.004 4.354 4.350 -0.000 0.000 0.270 90 T C 1.756 176.467 174.700 0.019 0.000 1.107 90 T CA 1.001 63.150 62.100 0.081 0.000 1.118 90 T CB -0.213 68.703 68.868 0.080 0.000 0.889 90 T HN 0.359 nan 8.240 nan 0.000 0.506 91 K N -0.024 120.349 120.400 -0.045 0.000 2.147 91 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 91 K C 1.258 177.565 176.600 -0.488 0.000 1.049 91 K CA 1.233 57.340 56.287 -0.299 0.000 0.936 91 K CB -0.135 32.094 32.500 -0.451 0.000 0.722 91 K HN 0.577 nan 8.250 nan 0.000 0.446 92 Y N -2.466 117.860 120.300 0.043 0.000 2.507 92 Y HA 0.069 4.619 4.550 -0.000 0.000 0.263 92 Y C 0.410 176.346 175.900 0.059 0.000 1.093 92 Y CA -0.540 57.565 58.100 0.008 0.000 1.285 92 Y CB 0.514 38.940 38.460 -0.056 0.000 1.115 92 Y HN 0.085 nan 8.280 nan 0.000 0.533 93 W N 3.262 124.550 121.300 -0.020 0.000 2.363 93 W HA 0.378 5.037 4.660 -0.000 0.000 0.314 93 W C -2.322 174.145 176.519 -0.087 0.000 0.994 93 W CA -3.945 53.353 57.345 -0.078 0.000 1.449 93 W CB 1.159 30.525 29.460 -0.158 0.000 1.248 93 W HN -0.054 nan 8.180 nan 0.000 0.409 94 P HA -0.235 nan 4.420 nan 0.000 0.216 94 P C 1.056 178.324 177.300 -0.055 0.000 1.153 94 P CA 2.126 65.258 63.100 0.054 0.000 0.858 94 P CB 0.546 32.286 31.700 0.067 0.000 0.789 95 E N -1.155 118.965 120.200 -0.132 0.000 2.274 95 E HA -0.036 4.313 4.350 -0.000 0.000 0.194 95 E C 0.564 176.872 176.600 -0.487 0.000 0.996 95 E CA 0.245 56.469 56.400 -0.293 0.000 0.840 95 E CB -0.679 28.852 29.700 -0.282 0.000 0.772 95 E HN 0.129 nan 8.360 nan 0.000 0.491 96 L N 1.147 121.951 121.223 -0.699 0.000 2.315 96 L HA 0.179 4.519 4.340 -0.000 0.000 0.283 96 L C 0.652 177.342 176.870 -0.301 0.000 1.089 96 L CA 0.657 55.085 54.840 -0.688 0.000 0.833 96 L CB 0.745 42.243 42.059 -0.936 0.000 1.170 96 L HN 0.126 nan 8.230 nan 0.000 0.442 97 T N 0.811 115.268 114.554 -0.162 0.000 3.046 97 T HA 0.417 4.767 4.350 -0.000 0.000 0.270 97 T C 0.629 175.389 174.700 0.100 0.000 0.920 97 T CA 0.306 62.399 62.100 -0.013 0.000 0.874 97 T CB -0.138 68.711 68.868 -0.033 0.000 1.214 97 T HN 0.622 nan 8.240 nan 0.000 0.536 98 A N 2.322 125.249 122.820 0.179 0.000 2.540 98 A HA 0.346 4.666 4.320 -0.000 0.000 0.239 98 A C 1.450 179.152 177.584 0.197 0.000 1.061 98 A CA -0.028 52.130 52.037 0.200 0.000 0.758 98 A CB 0.143 19.293 19.000 0.249 0.000 0.991 98 A HN 0.475 nan 8.150 nan 0.000 0.502 99 K N 0.791 121.247 120.400 0.092 0.000 2.148 99 K HA -0.318 4.002 4.320 -0.000 0.000 0.213 99 K C 2.269 178.892 176.600 0.038 0.000 1.050 99 K CA 2.234 58.554 56.287 0.054 0.000 0.932 99 K CB -0.161 32.346 32.500 0.012 0.000 0.717 99 K HN 0.945 nan 8.250 nan 0.000 0.462 100 Q N 0.297 120.081 119.800 -0.026 0.000 2.096 100 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 100 Q C 1.866 177.814 176.000 -0.086 0.000 0.982 100 Q CA 1.790 57.509 55.803 -0.139 0.000 0.850 100 Q CB -0.902 27.631 28.738 -0.342 0.000 0.901 100 Q HN 0.541 nan 8.270 nan 0.000 0.422 101 W N 2.246 123.613 121.300 0.112 0.000 2.421 101 W HA -0.020 4.640 4.660 -0.000 0.000 0.270 101 W C 0.322 176.910 176.519 0.115 0.000 1.233 101 W CA 0.281 57.708 57.345 0.137 0.000 1.226 101 W CB -0.256 29.266 29.460 0.104 0.000 1.121 101 W HN 0.167 nan 8.180 nan 0.000 0.579 102 N N 0.329 119.185 118.700 0.261 0.000 2.438 102 N HA 0.290 5.030 4.740 -0.000 0.000 0.267 102 N C 0.892 176.488 175.510 0.144 0.000 1.222 102 N CA 0.702 53.856 53.050 0.173 0.000 0.930 102 N CB 0.467 39.023 38.487 0.115 0.000 1.083 102 N HN 0.165 nan 8.380 nan 0.000 0.476 103 G N 2.264 111.165 108.800 0.170 0.000 2.218 103 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 103 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 103 G C 0.055 175.109 174.900 0.257 0.000 0.994 103 G CA -0.586 44.618 45.100 0.173 0.000 0.637 103 G HN 0.504 nan 8.290 nan 0.000 0.505 104 I N 3.089 123.832 120.570 0.288 0.000 2.307 104 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 104 I C 0.969 177.344 176.117 0.431 0.000 1.021 104 I CA -0.118 61.428 61.300 0.411 0.000 1.224 104 I CB 1.501 39.669 38.000 0.281 0.000 1.376 104 I HN 0.280 nan 8.210 nan 0.000 0.470 105 T N 2.958 117.757 114.554 0.408 0.000 2.936 105 T HA 0.453 4.803 4.350 -0.000 0.000 0.282 105 T C 1.251 176.052 174.700 0.168 0.000 1.003 105 T CA -0.853 61.354 62.100 0.180 0.000 1.005 105 T CB 1.453 70.298 68.868 -0.038 0.000 1.097 105 T HN 0.412 nan 8.240 nan 0.000 0.532 106 L N 0.482 121.807 121.223 0.170 0.000 2.127 106 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 106 L C 2.543 179.433 176.870 0.033 0.000 1.089 106 L CA 0.970 55.938 54.840 0.214 0.000 0.757 106 L CB -0.804 41.408 42.059 0.255 0.000 0.899 106 L HN 0.630 nan 8.230 nan 0.000 0.434 107 L N -0.358 120.810 121.223 -0.091 0.000 2.012 107 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 107 L C 2.402 179.222 176.870 -0.084 0.000 1.073 107 L CA 1.943 56.663 54.840 -0.200 0.000 0.748 107 L CB -0.595 41.365 42.059 -0.164 0.000 0.891 107 L HN 0.235 nan 8.230 nan 0.000 0.431 108 H N -1.043 118.087 119.070 0.100 0.000 2.352 108 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 108 H C 2.224 177.547 175.328 -0.008 0.000 1.097 108 H CA 1.672 57.767 56.048 0.078 0.000 1.311 108 H CB -0.179 29.654 29.762 0.118 0.000 1.377 108 H HN 0.329 nan 8.280 nan 0.000 0.504 109 L N 0.228 121.533 121.223 0.137 0.000 1.994 109 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 109 L C 2.910 179.693 176.870 -0.145 0.000 1.071 109 L CA 0.852 55.742 54.840 0.084 0.000 0.745 109 L CB -0.587 41.594 42.059 0.203 0.000 0.892 109 L HN 0.341 nan 8.230 nan 0.000 0.431 110 A N -0.135 122.396 122.820 -0.481 0.000 1.986 110 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 110 A C 2.079 179.230 177.584 -0.722 0.000 1.171 110 A CA 2.354 53.824 52.037 -0.946 0.000 0.640 110 A CB -0.790 17.197 19.000 -1.688 0.000 0.811 110 A HN 0.558 nan 8.150 nan 0.000 0.451 111 T N -6.694 107.546 114.554 -0.523 0.000 3.132 111 T HA 0.349 4.699 4.350 -0.000 0.000 0.274 111 T C 0.219 174.668 174.700 -0.418 0.000 1.011 111 T CA 0.222 62.048 62.100 -0.457 0.000 0.899 111 T CB -0.470 68.440 68.868 0.071 0.000 1.089 111 T HN 0.733 nan 8.240 nan 0.000 0.543 112 Y N 0.969 121.278 120.300 0.015 0.000 4.177 112 Y HA -0.262 4.288 4.550 0.000 0.000 0.227 112 Y C 1.217 177.094 175.900 -0.038 0.000 1.154 112 Y CA 0.549 58.658 58.100 0.015 0.000 1.887 112 Y CB -3.168 35.325 38.460 0.055 0.000 1.594 112 Y HN 0.599 nan 8.280 nan 0.000 0.668 113 T N -4.369 110.172 114.554 -0.022 0.000 3.174 113 T HA 0.660 5.010 4.350 -0.000 0.000 0.269 113 T C 1.514 176.146 174.700 -0.112 0.000 1.017 113 T CA 0.174 62.172 62.100 -0.171 0.000 0.899 113 T CB 0.559 69.088 68.868 -0.566 0.000 1.077 113 T HN 0.524 nan 8.240 nan 0.000 0.552 114 A N 1.386 124.228 122.820 0.037 0.000 2.172 114 A HA 0.533 4.853 4.320 -0.000 0.000 0.216 114 A C 1.856 179.524 177.584 0.139 0.000 1.154 114 A CA 0.574 52.634 52.037 0.039 0.000 0.701 114 A CB -0.922 18.121 19.000 0.071 0.000 0.789 114 A HN 1.495 nan 8.150 nan 0.000 0.465 115 G N -2.829 106.120 108.800 0.248 0.000 2.337 115 G HA2 0.394 4.354 3.960 -0.000 0.000 0.134 115 G HA3 0.394 4.354 3.960 -0.000 0.000 0.134 115 G C 0.979 176.210 174.900 0.551 0.000 1.052 115 G CA 0.297 45.648 45.100 0.418 0.000 0.737 115 G HN 2.035 nan 8.290 nan 0.000 0.485 116 G N -1.015 108.152 108.800 0.612 0.000 2.207 116 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.216 116 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.216 116 G C 0.426 175.627 174.900 0.500 0.000 1.053 116 G CA 0.034 45.449 45.100 0.526 0.000 0.764 116 G HN 1.322 nan 8.290 nan 0.000 0.495 117 L N 1.535 122.890 121.223 0.220 0.000 2.485 117 L HA 0.258 4.598 4.340 -0.000 0.000 0.275 117 L C -0.924 175.997 176.870 0.085 0.000 1.207 117 L CA -1.323 53.419 54.840 -0.164 0.000 0.855 117 L CB 0.406 42.294 42.059 -0.285 0.000 1.114 117 L HN 0.097 nan 8.230 nan 0.000 0.485 118 P HA -0.037 nan 4.420 nan 0.000 0.271 118 P C 0.488 177.857 177.300 0.116 0.000 1.218 118 P CA -0.488 62.709 63.100 0.161 0.000 0.780 118 P CB 1.012 32.840 31.700 0.215 0.000 0.901 119 L N 2.261 123.534 121.223 0.084 0.000 2.013 119 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 119 L C 0.916 177.793 176.870 0.012 0.000 1.073 119 L CA 2.019 56.873 54.840 0.023 0.000 0.753 119 L CB -0.929 41.151 42.059 0.034 0.000 0.890 119 L HN 0.428 nan 8.230 nan 0.000 0.432 120 Q N -0.592 119.229 119.800 0.034 0.000 2.274 120 Q HA 0.443 4.783 4.340 -0.000 0.000 0.260 120 Q C -0.781 175.221 176.000 0.002 0.000 0.974 120 Q CA -1.029 54.785 55.803 0.019 0.000 0.876 120 Q CB 2.335 31.075 28.738 0.003 0.000 1.297 120 Q HN -0.022 nan 8.270 nan 0.000 0.446 121 V N 3.592 123.484 119.914 -0.037 0.000 2.521 121 V HA 0.114 4.234 4.120 -0.000 0.000 0.286 121 V C -1.989 173.948 176.094 -0.261 0.000 1.034 121 V CA -1.321 60.831 62.300 -0.248 0.000 1.045 121 V CB 0.198 31.927 31.823 -0.157 0.000 0.974 121 V HN 0.653 nan 8.190 nan 0.000 0.480 122 P HA 0.028 nan 4.420 nan 0.000 0.265 122 P C 0.448 177.649 177.300 -0.165 0.000 1.187 122 P CA 0.095 63.050 63.100 -0.242 0.000 0.766 122 P CB 0.523 32.053 31.700 -0.283 0.000 0.820 123 D N 2.108 122.462 120.400 -0.077 0.000 2.117 123 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 123 D C 1.292 177.567 176.300 -0.041 0.000 0.982 123 D CA 1.381 55.358 54.000 -0.039 0.000 0.828 123 D CB -0.054 40.742 40.800 -0.008 0.000 0.967 123 D HN 0.583 nan 8.370 nan 0.000 0.464 124 E N 0.459 120.634 120.200 -0.041 0.000 2.333 124 E HA -0.049 4.301 4.350 -0.000 0.000 0.198 124 E C 0.335 176.915 176.600 -0.033 0.000 1.007 124 E CA 0.033 56.418 56.400 -0.026 0.000 0.845 124 E CB 0.350 30.043 29.700 -0.012 0.000 0.766 124 E HN 0.027 nan 8.360 nan 0.000 0.507 125 V N 2.274 122.144 119.914 -0.073 0.000 2.403 125 V HA -0.049 4.071 4.120 -0.000 0.000 0.265 125 V C 0.916 176.988 176.094 -0.036 0.000 1.034 125 V CA 0.836 63.092 62.300 -0.072 0.000 1.036 125 V CB 0.566 32.275 31.823 -0.190 0.000 1.032 125 V HN 0.162 nan 8.190 nan 0.000 0.478 126 K N 2.373 122.771 120.400 -0.003 0.000 2.312 126 K HA 0.150 4.470 4.320 -0.000 0.000 0.206 126 K C 1.140 177.753 176.600 0.021 0.000 1.121 126 K CA 0.487 56.776 56.287 0.003 0.000 0.923 126 K CB 0.448 32.951 32.500 0.004 0.000 1.162 126 K HN 0.692 nan 8.250 nan 0.000 0.478 127 S N 0.263 115.987 115.700 0.039 0.000 2.707 127 S HA 0.094 4.563 4.470 -0.000 0.000 0.276 127 S C 1.221 175.877 174.600 0.093 0.000 1.179 127 S CA -0.189 58.044 58.200 0.054 0.000 0.992 127 S CB 1.550 64.781 63.200 0.053 0.000 1.030 127 S HN 0.200 nan 8.310 nan 0.000 0.554 128 S N 0.689 116.449 115.700 0.100 0.000 2.428 128 S HA -0.110 4.360 4.470 -0.000 0.000 0.230 128 S C 1.948 176.701 174.600 0.256 0.000 1.014 128 S CA 0.972 59.264 58.200 0.153 0.000 0.957 128 S CB -1.114 62.146 63.200 0.100 0.000 0.784 128 S HN 1.023 nan 8.310 nan 0.000 0.499 129 S N 1.969 117.779 115.700 0.183 0.000 2.414 129 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 129 S C 1.356 176.054 174.600 0.164 0.000 1.022 129 S CA 0.703 59.007 58.200 0.173 0.000 0.958 129 S CB -0.518 62.749 63.200 0.112 0.000 0.797 129 S HN 0.362 nan 8.310 nan 0.000 0.493 130 D N 2.124 122.610 120.400 0.144 0.000 2.149 130 D HA -0.023 4.617 4.640 -0.000 0.000 0.198 130 D C 1.916 178.342 176.300 0.209 0.000 0.990 130 D CA 1.006 55.087 54.000 0.134 0.000 0.839 130 D CB -0.363 40.486 40.800 0.082 0.000 0.948 130 D HN 0.399 nan 8.370 nan 0.000 0.460 131 L N 0.059 121.454 121.223 0.286 0.000 2.056 131 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 131 L C 2.386 179.620 176.870 0.608 0.000 1.078 131 L CA 0.301 55.429 54.840 0.480 0.000 0.749 131 L CB -0.339 42.045 42.059 0.542 0.000 0.901 131 L HN 0.043 nan 8.230 nan 0.000 0.433 132 L N 0.123 121.635 121.223 0.483 0.000 1.971 132 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 132 L C 2.758 179.656 176.870 0.045 0.000 1.072 132 L CA 1.865 56.767 54.840 0.102 0.000 0.758 132 L CB -0.531 41.544 42.059 0.027 0.000 0.889 132 L HN 0.103 nan 8.230 nan 0.000 0.433 133 R N -1.590 118.976 120.500 0.111 0.000 2.091 133 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 133 R C 2.261 178.650 176.300 0.148 0.000 1.136 133 R CA 1.786 57.946 56.100 0.099 0.000 0.959 133 R CB -0.802 29.560 30.300 0.103 0.000 0.856 133 R HN 0.438 nan 8.270 nan 0.000 0.437 134 F N 0.722 120.696 119.950 0.040 0.000 2.043 134 F HA -0.284 4.243 4.527 -0.000 0.000 0.297 134 F C 1.720 177.528 175.800 0.012 0.000 1.121 134 F CA 1.509 59.493 58.000 -0.027 0.000 1.199 134 F CB -0.656 38.255 39.000 -0.148 0.000 0.968 134 F HN -0.056 nan 8.300 nan 0.000 0.478 135 Y N 0.297 120.471 120.300 -0.209 0.000 2.373 135 Y HA -0.117 4.433 4.550 0.000 0.000 0.293 135 Y C 2.610 178.640 175.900 0.217 0.000 1.129 135 Y CA 1.363 59.377 58.100 -0.144 0.000 1.226 135 Y CB -0.766 37.602 38.460 -0.154 0.000 1.000 135 Y HN 0.187 nan 8.280 nan 0.000 0.549 136 Q N 0.020 119.926 119.800 0.176 0.000 2.172 136 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 136 Q C 1.451 177.570 176.000 0.197 0.000 0.964 136 Q CA 1.048 56.962 55.803 0.185 0.000 0.855 136 Q CB -0.377 28.368 28.738 0.011 0.000 0.918 136 Q HN 0.641 nan 8.270 nan 0.000 0.444 137 N N -0.664 118.124 118.700 0.146 0.000 2.331 137 N HA -0.112 4.628 4.740 -0.000 0.000 0.180 137 N C 0.120 175.708 175.510 0.129 0.000 1.019 137 N CA 0.103 53.221 53.050 0.113 0.000 0.881 137 N CB 0.070 38.621 38.487 0.107 0.000 0.972 137 N HN 0.178 nan 8.380 nan 0.000 0.435 138 W N 2.005 123.282 121.300 -0.037 0.000 2.238 138 W HA 0.277 4.937 4.660 -0.000 0.000 0.321 138 W C -0.395 176.073 176.519 -0.084 0.000 1.293 138 W CA -0.301 56.997 57.345 -0.078 0.000 1.204 138 W CB 0.598 29.975 29.460 -0.138 0.000 1.167 138 W HN -0.124 nan 8.180 nan 0.000 0.553 139 Q N 6.319 125.498 119.800 -1.035 0.000 2.375 139 Q HA 0.454 4.794 4.340 -0.000 0.000 0.271 139 Q C -2.279 172.687 176.000 -1.724 0.000 1.074 139 Q CA -2.167 52.917 55.803 -1.197 0.000 0.808 139 Q CB 2.224 30.606 28.738 -0.594 0.000 1.327 139 Q HN 0.193 nan 8.270 nan 0.000 0.441 140 P HA 0.046 nan 4.420 nan 0.000 0.268 140 P C -0.711 176.168 177.300 -0.702 0.000 1.208 140 P CA 0.150 62.617 63.100 -1.055 0.000 0.777 140 P CB 0.856 32.229 31.700 -0.546 0.000 0.875 141 A N 1.834 124.256 122.820 -0.663 0.000 2.021 141 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 141 A C 0.118 177.080 177.584 -1.036 0.000 1.163 141 A CA 0.828 52.238 52.037 -1.045 0.000 0.676 141 A CB -0.214 17.716 19.000 -1.783 0.000 0.818 141 A HN 0.545 nan 8.150 nan 0.000 0.453 142 W N -2.614 118.627 121.300 -0.098 0.000 3.118 142 W HA 0.613 5.273 4.660 -0.000 0.000 0.328 142 W C -0.114 176.341 176.519 -0.107 0.000 1.239 142 W CA -1.395 55.898 57.345 -0.086 0.000 1.176 142 W CB 0.992 30.415 29.460 -0.061 0.000 1.433 142 W HN 0.145 nan 8.180 nan 0.000 0.562 143 A N 3.683 126.581 122.820 0.130 0.000 2.540 143 A HA 0.335 4.655 4.320 -0.000 0.000 0.239 143 A C -1.980 175.595 177.584 -0.014 0.000 1.061 143 A CA -0.533 51.522 52.037 0.030 0.000 0.758 143 A CB -0.847 18.172 19.000 0.032 0.000 0.991 143 A HN 0.122 nan 8.150 nan 0.000 0.502 144 P HA 0.181 nan 4.420 nan 0.000 0.267 144 P C 0.903 177.980 177.300 -0.371 0.000 1.200 144 P CA 1.617 64.497 63.100 -0.366 0.000 0.772 144 P CB 0.438 31.865 31.700 -0.455 0.000 0.855 145 G N 1.581 110.065 108.800 -0.526 0.000 2.147 145 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 145 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 145 G C 0.590 175.381 174.900 -0.183 0.000 1.005 145 G CA 0.708 45.713 45.100 -0.157 0.000 0.713 145 G HN 0.730 nan 8.290 nan 0.000 0.515 146 T N -4.845 109.573 114.554 -0.226 0.000 2.989 146 T HA 0.448 4.798 4.350 -0.000 0.000 0.250 146 T C 0.487 175.034 174.700 -0.256 0.000 0.981 146 T CA 0.727 62.737 62.100 -0.151 0.000 0.980 146 T CB 0.682 69.516 68.868 -0.056 0.000 1.133 146 T HN 0.303 nan 8.240 nan 0.000 0.489 147 Q N 1.021 120.626 119.800 -0.325 0.000 2.331 147 Q HA 0.466 4.806 4.340 -0.000 0.000 0.272 147 Q C -1.387 174.418 176.000 -0.326 0.000 1.062 147 Q CA -0.502 55.044 55.803 -0.429 0.000 0.806 147 Q CB 3.174 31.400 28.738 -0.852 0.000 1.312 147 Q HN 0.369 nan 8.270 nan 0.000 0.431 148 R N 2.400 122.741 120.500 -0.264 0.000 2.207 148 R HA 0.479 4.819 4.340 -0.000 0.000 0.334 148 R C -1.173 175.105 176.300 -0.036 0.000 1.013 148 R CA -0.549 55.487 56.100 -0.107 0.000 0.858 148 R CB 0.406 30.684 30.300 -0.037 0.000 1.094 148 R HN 0.458 nan 8.270 nan 0.000 0.457 149 L N 6.221 127.494 121.223 0.083 0.000 2.353 149 L HA 0.265 4.605 4.340 -0.000 0.000 0.270 149 L C -1.251 175.690 176.870 0.119 0.000 1.003 149 L CA -0.710 54.206 54.840 0.127 0.000 0.862 149 L CB 0.903 43.111 42.059 0.248 0.000 1.221 149 L HN 0.607 nan 8.230 nan 0.000 0.430 150 Y N 4.965 125.174 120.300 -0.152 0.000 2.805 150 Y HA 0.343 4.893 4.550 -0.000 0.000 0.331 150 Y C 0.109 175.836 175.900 -0.288 0.000 1.241 150 Y CA 0.889 58.683 58.100 -0.510 0.000 1.546 150 Y CB 0.385 38.593 38.460 -0.419 0.000 1.248 150 Y HN 0.826 nan 8.280 nan 0.000 0.559 151 A N 5.638 127.968 122.820 -0.817 0.000 2.532 151 A HA 0.250 4.569 4.320 -0.000 0.000 0.296 151 A C -0.242 177.236 177.584 -0.177 0.000 1.058 151 A CA -0.896 50.947 52.037 -0.323 0.000 0.729 151 A CB 0.802 19.798 19.000 -0.007 0.000 1.285 151 A HN 0.784 nan 8.150 nan 0.000 0.396 152 N N 1.176 119.811 118.700 -0.108 0.000 2.142 152 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 152 N C 2.126 177.746 175.510 0.183 0.000 1.023 152 N CA 1.973 55.063 53.050 0.066 0.000 0.852 152 N CB -0.200 38.363 38.487 0.127 0.000 0.998 152 N HN 0.897 nan 8.380 nan 0.000 0.424 153 S N -0.349 115.473 115.700 0.203 0.000 2.440 153 S HA -0.081 4.389 4.470 -0.000 0.000 0.238 153 S C 2.113 176.949 174.600 0.395 0.000 1.010 153 S CA 1.380 59.794 58.200 0.356 0.000 0.972 153 S CB -0.241 63.198 63.200 0.398 0.000 0.774 153 S HN 0.218 nan 8.310 nan 0.000 0.501 154 S N 1.156 117.020 115.700 0.274 0.000 2.315 154 S HA 0.213 4.683 4.470 -0.000 0.000 0.211 154 S C 1.689 176.422 174.600 0.222 0.000 1.029 154 S CA 0.640 58.982 58.200 0.238 0.000 0.956 154 S CB -0.562 62.788 63.200 0.249 0.000 0.918 154 S HN 0.585 nan 8.310 nan 0.000 0.470 155 I N 1.150 121.863 120.570 0.237 0.000 2.394 155 I HA 0.004 4.174 4.170 -0.000 0.000 0.251 155 I C 2.133 178.433 176.117 0.306 0.000 1.136 155 I CA 1.174 62.608 61.300 0.225 0.000 1.425 155 I CB -0.639 37.490 38.000 0.216 0.000 1.079 155 I HN 0.463 nan 8.210 nan 0.000 0.425 156 G N 1.098 110.077 108.800 0.298 0.000 2.446 156 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 156 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 156 G C 1.542 176.598 174.900 0.261 0.000 1.168 156 G CA 1.026 46.331 45.100 0.341 0.000 0.771 156 G HN 0.390 nan 8.290 nan 0.000 0.551 157 L N -0.249 121.090 121.223 0.194 0.000 2.093 157 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 157 L C 2.440 179.262 176.870 -0.080 0.000 1.085 157 L CA 1.520 56.357 54.840 -0.006 0.000 0.755 157 L CB -0.771 41.194 42.059 -0.157 0.000 0.904 157 L HN 0.234 nan 8.230 nan 0.000 0.435 158 F N 0.445 120.329 119.950 -0.111 0.000 2.091 158 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 158 F C 2.191 177.814 175.800 -0.295 0.000 1.103 158 F CA 1.897 59.800 58.000 -0.161 0.000 1.228 158 F CB -1.100 37.838 39.000 -0.104 0.000 0.984 158 F HN 0.124 nan 8.300 nan 0.000 0.477 159 G N -0.325 108.230 108.800 -0.409 0.000 2.446 159 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 159 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 159 G C 1.834 175.846 174.900 -1.480 0.000 1.168 159 G CA 1.133 45.651 45.100 -0.970 0.000 0.771 159 G HN 0.680 nan 8.290 nan 0.000 0.551 160 A N 0.346 122.430 122.820 -1.226 0.000 1.933 160 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 160 A C 2.453 179.636 177.584 -0.670 0.000 1.175 160 A CA 1.297 52.805 52.037 -0.883 0.000 0.628 160 A CB -0.349 18.368 19.000 -0.472 0.000 0.814 160 A HN 0.365 nan 8.150 nan 0.000 0.444 161 L N -1.011 119.853 121.223 -0.598 0.000 2.109 161 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 161 L C 3.042 179.560 176.870 -0.586 0.000 1.086 161 L CA 0.863 55.415 54.840 -0.480 0.000 0.760 161 L CB -0.547 41.325 42.059 -0.312 0.000 0.910 161 L HN 0.421 nan 8.230 nan 0.000 0.437 162 A N 0.164 122.521 122.820 -0.772 0.000 2.024 162 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 162 A C 2.099 179.348 177.584 -0.558 0.000 1.164 162 A CA 1.854 53.418 52.037 -0.788 0.000 0.643 162 A CB -0.685 17.693 19.000 -1.037 0.000 0.806 162 A HN 0.365 nan 8.150 nan 0.000 0.451 163 V N -3.765 115.836 119.914 -0.522 0.000 3.647 163 V HA 0.176 4.296 4.120 -0.000 0.000 0.279 163 V C 1.647 177.582 176.094 -0.264 0.000 1.314 163 V CA 1.213 63.298 62.300 -0.358 0.000 1.125 163 V CB -0.365 31.254 31.823 -0.341 0.000 0.907 163 V HN 0.388 nan 8.190 nan 0.000 0.434 164 K N 1.122 121.359 120.400 -0.272 0.000 2.057 164 K HA 0.021 4.341 4.320 -0.000 0.000 0.206 164 K C -0.144 176.408 176.600 -0.079 0.000 1.050 164 K CA 1.815 58.002 56.287 -0.167 0.000 0.935 164 K CB -1.122 31.288 32.500 -0.151 0.000 0.715 164 K HN 0.469 nan 8.250 nan 0.000 0.439 165 P HA -0.176 nan 4.420 nan 0.000 0.218 165 P C 1.101 178.379 177.300 -0.036 0.000 1.146 165 P CA 1.439 64.540 63.100 0.002 0.000 0.813 165 P CB 0.037 31.750 31.700 0.022 0.000 0.778 166 S N -2.279 113.376 115.700 -0.075 0.000 2.470 166 S HA 0.191 4.661 4.470 -0.000 0.000 0.225 166 S C 1.874 176.438 174.600 -0.060 0.000 1.006 166 S CA 0.861 59.020 58.200 -0.069 0.000 0.934 166 S CB -1.000 62.145 63.200 -0.092 0.000 0.778 166 S HN 0.277 nan 8.310 nan 0.000 0.517 167 G N 0.905 109.665 108.800 -0.066 0.000 2.225 167 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 167 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 167 G C 0.009 174.872 174.900 -0.061 0.000 0.988 167 G CA 0.267 45.333 45.100 -0.056 0.000 0.625 167 G HN 0.552 nan 8.290 nan 0.000 0.527 168 L N 2.150 123.330 121.223 -0.072 0.000 2.426 168 L HA 0.482 4.822 4.340 -0.000 0.000 0.271 168 L C 1.612 178.440 176.870 -0.070 0.000 1.169 168 L CA 0.154 54.954 54.840 -0.067 0.000 0.836 168 L CB 1.119 43.135 42.059 -0.072 0.000 1.112 168 L HN 0.469 nan 8.230 nan 0.000 0.465 169 S N 2.553 118.225 115.700 -0.046 0.000 2.576 169 S HA -0.017 4.453 4.470 -0.000 0.000 0.272 169 S C 1.118 175.735 174.600 0.027 0.000 1.352 169 S CA -0.236 57.951 58.200 -0.022 0.000 1.021 169 S CB 0.321 63.511 63.200 -0.017 0.000 0.887 169 S HN 0.626 nan 8.310 nan 0.000 0.542 170 F N 1.399 121.261 119.950 -0.147 0.000 2.065 170 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 170 F C 2.629 178.328 175.800 -0.170 0.000 1.112 170 F CA 2.064 59.965 58.000 -0.165 0.000 1.212 170 F CB -0.238 38.670 39.000 -0.154 0.000 0.975 170 F HN 0.972 nan 8.300 nan 0.000 0.476 171 E N -0.179 120.023 120.200 0.003 0.000 2.058 171 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 171 E C 2.135 178.668 176.600 -0.111 0.000 0.997 171 E CA 1.283 57.602 56.400 -0.134 0.000 0.801 171 E CB -0.167 29.458 29.700 -0.125 0.000 0.746 171 E HN 0.400 nan 8.360 nan 0.000 0.450 172 Q N 0.027 119.789 119.800 -0.063 0.000 2.084 172 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 172 Q C 2.096 178.037 176.000 -0.099 0.000 0.978 172 Q CA 1.492 57.253 55.803 -0.069 0.000 0.844 172 Q CB -0.364 28.345 28.738 -0.047 0.000 0.898 172 Q HN 0.425 nan 8.270 nan 0.000 0.426 173 A N 0.279 123.049 122.820 -0.083 0.000 1.898 173 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 173 A C 2.181 179.660 177.584 -0.175 0.000 1.181 173 A CA 1.620 53.595 52.037 -0.103 0.000 0.620 173 A CB -0.489 18.459 19.000 -0.087 0.000 0.819 173 A HN 0.345 nan 8.150 nan 0.000 0.442 174 M N -0.534 118.930 119.600 -0.227 0.000 2.080 174 M HA -0.249 4.230 4.480 -0.000 0.000 0.260 174 M C 2.318 178.102 176.300 -0.860 0.000 1.068 174 M CA 1.989 56.975 55.300 -0.522 0.000 1.109 174 M CB -0.339 31.898 32.600 -0.606 0.000 1.342 174 M HN 0.527 nan 8.290 nan 0.000 0.405 175 Q N -1.153 118.270 119.800 -0.627 0.000 2.030 175 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 175 Q C 1.948 177.824 176.000 -0.207 0.000 0.986 175 Q CA 2.469 58.050 55.803 -0.370 0.000 0.843 175 Q CB -0.322 28.360 28.738 -0.094 0.000 0.904 175 Q HN 0.755 nan 8.270 nan 0.000 0.420 176 T N -2.494 111.965 114.554 -0.159 0.000 3.014 176 T HA 0.036 4.386 4.350 -0.000 0.000 0.263 176 T C 1.689 176.345 174.700 -0.072 0.000 1.078 176 T CA 0.516 62.565 62.100 -0.085 0.000 1.135 176 T CB 0.050 68.879 68.868 -0.065 0.000 0.895 176 T HN 0.109 nan 8.240 nan 0.000 0.480 177 R N -0.083 120.356 120.500 -0.102 0.000 2.175 177 R HA 0.347 4.687 4.340 -0.000 0.000 0.202 177 R C 1.928 178.216 176.300 -0.019 0.000 1.018 177 R CA 0.392 56.458 56.100 -0.056 0.000 1.029 177 R CB 0.319 30.582 30.300 -0.062 0.000 0.959 177 R HN 0.280 nan 8.270 nan 0.000 0.480 178 V N -0.904 118.963 119.914 -0.078 0.000 2.840 178 V HA 0.030 4.150 4.120 -0.000 0.000 0.234 178 V C 1.511 177.690 176.094 0.143 0.000 1.159 178 V CA 0.639 62.968 62.300 0.048 0.000 1.194 178 V CB -0.413 31.443 31.823 0.054 0.000 0.971 178 V HN 0.000 nan 8.190 nan 0.000 0.494 179 F N 1.518 121.399 119.950 -0.116 0.000 2.075 179 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 179 F C 2.657 178.376 175.800 -0.134 0.000 1.113 179 F CA 1.466 59.340 58.000 -0.210 0.000 1.218 179 F CB -1.322 37.460 39.000 -0.364 0.000 0.984 179 F HN 0.188 nan 8.300 nan 0.000 0.472 180 Q N -0.213 119.635 119.800 0.080 0.000 2.020 180 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 180 Q C -0.333 175.687 176.000 0.032 0.000 0.982 180 Q CA 1.758 57.573 55.803 0.021 0.000 0.838 180 Q CB -1.551 27.186 28.738 -0.001 0.000 0.899 180 Q HN 0.277 nan 8.270 nan 0.000 0.423 181 P HA -0.120 nan 4.420 nan 0.000 0.222 181 P C 0.443 177.787 177.300 0.073 0.000 1.147 181 P CA 1.153 64.283 63.100 0.050 0.000 0.790 181 P CB 0.086 31.818 31.700 0.053 0.000 0.780 182 L N -1.091 120.200 121.223 0.113 0.000 2.653 182 L HA 0.207 4.546 4.340 -0.000 0.000 0.231 182 L C 0.216 177.144 176.870 0.096 0.000 1.153 182 L CA -0.136 54.786 54.840 0.137 0.000 0.933 182 L CB -0.689 41.525 42.059 0.258 0.000 1.175 182 L HN -0.048 nan 8.230 nan 0.000 0.473 183 K N 0.459 120.888 120.400 0.048 0.000 3.077 183 K HA -0.181 4.139 4.320 -0.000 0.000 0.264 183 K C -0.244 176.345 176.600 -0.019 0.000 1.008 183 K CA 0.504 56.796 56.287 0.008 0.000 0.740 183 K CB -2.106 30.405 32.500 0.018 0.000 1.273 183 K HN 0.354 nan 8.250 nan 0.000 0.477 184 L N 1.171 122.361 121.223 -0.054 0.000 2.449 184 L HA 0.162 4.502 4.340 -0.000 0.000 0.255 184 L C 0.873 177.510 176.870 -0.389 0.000 1.167 184 L CA -0.558 54.174 54.840 -0.180 0.000 1.090 184 L CB 0.062 41.991 42.059 -0.216 0.000 1.385 184 L HN 0.180 nan 8.230 nan 0.000 0.411 185 N N -0.383 118.112 118.700 -0.342 0.000 2.422 185 N HA -0.023 4.717 4.740 -0.000 0.000 0.181 185 N C 0.720 175.703 175.510 -0.879 0.000 1.080 185 N CA 0.642 53.369 53.050 -0.537 0.000 0.893 185 N CB 0.182 38.467 38.487 -0.337 0.000 0.973 185 N HN 0.522 nan 8.380 nan 0.000 0.456 186 H N -1.127 117.618 119.070 -0.541 0.000 2.503 186 H HA 0.322 4.877 4.556 -0.000 0.000 0.296 186 H C -0.433 174.377 175.328 -0.865 0.000 1.097 186 H CA 0.014 55.758 56.048 -0.506 0.000 1.055 186 H CB 0.178 29.845 29.762 -0.158 0.000 1.580 186 H HN -0.174 nan 8.280 nan 0.000 0.546 187 T N 0.835 114.603 114.554 -1.310 0.000 2.791 187 T HA 0.311 4.661 4.350 -0.000 0.000 0.288 187 T C -0.995 172.800 174.700 -1.507 0.000 0.999 187 T CA -0.666 60.642 62.100 -1.320 0.000 0.952 187 T CB 0.573 68.554 68.868 -1.480 0.000 0.938 187 T HN 0.296 nan 8.240 nan 0.000 0.444 188 W N 2.713 123.678 121.300 -0.558 0.000 3.022 188 W HA 0.519 5.179 4.660 0.000 0.000 0.335 188 W C 0.679 177.020 176.519 -0.296 0.000 1.133 188 W CA -1.128 56.014 57.345 -0.339 0.000 1.219 188 W CB 0.706 29.993 29.460 -0.287 0.000 1.409 188 W HN 0.325 nan 8.180 nan 0.000 0.507 189 I N 1.352 121.968 120.570 0.075 0.000 2.233 189 I HA -0.120 4.050 4.170 -0.000 0.000 0.243 189 I C 0.231 176.296 176.117 -0.087 0.000 1.093 189 I CA 1.185 62.453 61.300 -0.054 0.000 1.380 189 I CB -0.777 37.173 38.000 -0.083 0.000 1.067 189 I HN 0.396 nan 8.210 nan 0.000 0.413 190 N N 1.762 120.435 118.700 -0.044 0.000 2.443 190 N HA 0.263 5.003 4.740 -0.000 0.000 0.269 190 N C -0.640 174.717 175.510 -0.254 0.000 0.985 190 N CA -0.253 52.714 53.050 -0.139 0.000 0.921 190 N CB 2.857 41.267 38.487 -0.129 0.000 1.195 190 N HN -0.176 nan 8.380 nan 0.000 0.492 191 V N 3.901 123.597 119.914 -0.363 0.000 2.521 191 V HA 0.143 4.263 4.120 -0.000 0.000 0.286 191 V C -1.710 174.035 176.094 -0.582 0.000 1.034 191 V CA -1.036 60.908 62.300 -0.593 0.000 1.045 191 V CB 0.187 31.694 31.823 -0.527 0.000 0.974 191 V HN 0.464 nan 8.190 nan 0.000 0.480 192 P HA 0.153 nan 4.420 nan 0.000 0.268 192 P C -2.021 175.068 177.300 -0.352 0.000 1.208 192 P CA -1.147 61.599 63.100 -0.590 0.000 0.777 192 P CB 0.038 31.286 31.700 -0.753 0.000 0.875 193 P HA -0.187 nan 4.420 nan 0.000 0.218 193 P C 1.099 178.327 177.300 -0.120 0.000 1.148 193 P CA 1.709 64.722 63.100 -0.145 0.000 0.822 193 P CB -0.271 31.363 31.700 -0.111 0.000 0.784 194 A N -0.217 122.520 122.820 -0.138 0.000 2.014 194 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 194 A C 1.983 179.521 177.584 -0.077 0.000 1.163 194 A CA 1.318 53.300 52.037 -0.092 0.000 0.652 194 A CB -0.713 18.235 19.000 -0.087 0.000 0.808 194 A HN 0.064 nan 8.150 nan 0.000 0.449 195 E N -0.121 119.999 120.200 -0.133 0.000 2.474 195 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 195 E C 1.347 177.911 176.600 -0.059 0.000 1.041 195 E CA 0.162 56.511 56.400 -0.085 0.000 0.874 195 E CB -0.102 29.515 29.700 -0.138 0.000 0.914 195 E HN 0.733 nan 8.360 nan 0.000 0.498 196 E N 1.285 121.445 120.200 -0.068 0.000 2.160 196 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 196 E C 1.950 178.575 176.600 0.041 0.000 0.991 196 E CA 1.091 57.490 56.400 -0.002 0.000 0.810 196 E CB -0.084 29.609 29.700 -0.012 0.000 0.742 196 E HN 0.262 nan 8.360 nan 0.000 0.466 197 K N 0.446 120.863 120.400 0.029 0.000 2.283 197 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 197 K C 1.209 177.843 176.600 0.056 0.000 1.048 197 K CA 1.038 57.353 56.287 0.046 0.000 0.948 197 K CB 0.051 32.574 32.500 0.037 0.000 0.742 197 K HN -0.009 nan 8.250 nan 0.000 0.458 198 N N 0.112 118.846 118.700 0.056 0.000 2.280 198 N HA -0.052 4.687 4.740 -0.000 0.000 0.192 198 N C -0.762 174.796 175.510 0.080 0.000 1.109 198 N CA 0.037 53.121 53.050 0.056 0.000 0.855 198 N CB 0.197 38.715 38.487 0.052 0.000 0.974 198 N HN 0.173 nan 8.380 nan 0.000 0.482 199 Y N 2.809 123.046 120.300 -0.104 0.000 2.556 199 Y HA 0.422 4.972 4.550 -0.000 0.000 0.352 199 Y C 0.162 175.975 175.900 -0.144 0.000 1.006 199 Y CA -1.843 56.150 58.100 -0.178 0.000 1.277 199 Y CB -0.488 37.801 38.460 -0.284 0.000 1.136 199 Y HN -0.044 nan 8.280 nan 0.000 0.523 200 A N 5.773 128.651 122.820 0.098 0.000 2.507 200 A HA 0.088 4.408 4.320 -0.000 0.000 0.235 200 A C -0.434 177.205 177.584 0.093 0.000 1.070 200 A CA -0.163 51.920 52.037 0.078 0.000 0.768 200 A CB 0.109 19.114 19.000 0.009 0.000 1.011 200 A HN 0.879 nan 8.150 nan 0.000 0.502 201 W N 0.243 121.595 121.300 0.087 0.000 2.303 201 W HA 0.494 5.154 4.660 0.000 0.000 0.334 201 W C 0.851 177.148 176.519 -0.369 0.000 1.197 201 W CA 0.498 57.719 57.345 -0.208 0.000 1.262 201 W CB 1.139 30.282 29.460 -0.529 0.000 1.153 201 W HN 0.922 nan 8.180 nan 0.000 0.596 202 G N 0.898 109.570 108.800 -0.212 0.000 2.412 202 G HA2 0.564 4.524 3.960 -0.000 0.000 0.318 202 G HA3 0.564 4.524 3.960 -0.000 0.000 0.318 202 G C -2.200 172.345 174.900 -0.592 0.000 1.146 202 G CA -0.550 44.167 45.100 -0.639 0.000 0.882 202 G HN 0.415 nan 8.290 nan 0.000 0.501 203 Y N 0.203 120.424 120.300 -0.131 0.000 2.326 203 Y HA 0.537 5.087 4.550 -0.000 0.000 0.329 203 Y C 0.456 176.351 175.900 -0.009 0.000 0.973 203 Y CA -0.852 57.218 58.100 -0.051 0.000 1.162 203 Y CB 2.124 40.548 38.460 -0.059 0.000 1.147 203 Y HN 0.429 nan 8.280 nan 0.000 0.456 204 R N 2.650 123.212 120.500 0.103 0.000 2.476 204 R HA 0.279 4.619 4.340 -0.000 0.000 0.305 204 R C -0.253 176.086 176.300 0.066 0.000 0.965 204 R CA -0.328 55.822 56.100 0.084 0.000 0.867 204 R CB 0.838 31.179 30.300 0.068 0.000 1.176 204 R HN 0.960 nan 8.270 nan 0.000 0.447 205 E N 2.230 122.467 120.200 0.061 0.000 2.885 205 E HA -0.308 4.042 4.350 -0.000 0.000 0.267 205 E C 0.595 177.216 176.600 0.036 0.000 1.100 205 E CA 1.015 57.439 56.400 0.040 0.000 0.779 205 E CB -0.763 28.953 29.700 0.027 0.000 1.383 205 E HN 1.163 nan 8.360 nan 0.000 0.443 206 G N 0.341 109.181 108.800 0.066 0.000 2.213 206 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.226 206 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.226 206 G C 0.203 175.162 174.900 0.099 0.000 0.992 206 G CA 0.287 45.430 45.100 0.071 0.000 0.632 206 G HN 0.220 nan 8.290 nan 0.000 0.511 207 K N 1.331 121.755 120.400 0.041 0.000 2.201 207 K HA 0.693 5.013 4.320 -0.000 0.000 0.278 207 K C 0.745 177.249 176.600 -0.161 0.000 1.027 207 K CA 0.042 56.300 56.287 -0.048 0.000 0.909 207 K CB 0.893 33.356 32.500 -0.063 0.000 1.062 207 K HN 0.550 nan 8.250 nan 0.000 0.465 208 A N 3.583 126.190 122.820 -0.355 0.000 2.522 208 A HA 0.292 4.612 4.320 -0.000 0.000 0.256 208 A C -0.291 177.055 177.584 -0.398 0.000 1.086 208 A CA -0.337 51.288 52.037 -0.687 0.000 0.763 208 A CB -0.287 18.080 19.000 -1.055 0.000 1.024 208 A HN 0.535 nan 8.150 nan 0.000 0.502 209 V N 1.250 121.078 119.914 -0.143 0.000 2.925 209 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 209 V C -0.610 175.649 176.094 0.275 0.000 1.104 209 V CA -0.847 61.516 62.300 0.104 0.000 0.954 209 V CB 1.401 33.280 31.823 0.094 0.000 1.022 209 V HN 0.927 nan 8.190 nan 0.000 0.427 210 H N 0.576 119.823 119.070 0.295 0.000 2.637 210 H HA 0.673 5.229 4.556 -0.000 0.000 0.363 210 H C -0.702 174.729 175.328 0.173 0.000 1.131 210 H CA -0.973 55.169 56.048 0.156 0.000 1.183 210 H CB 2.423 32.126 29.762 -0.099 0.000 1.637 210 H HN 0.726 nan 8.280 nan 0.000 0.531 211 V N 2.244 122.346 119.914 0.313 0.000 2.715 211 V HA 0.070 4.190 4.120 -0.000 0.000 0.299 211 V C -0.289 175.897 176.094 0.153 0.000 1.054 211 V CA 0.463 62.902 62.300 0.232 0.000 1.077 211 V CB 1.162 33.128 31.823 0.238 0.000 0.972 211 V HN 0.766 nan 8.190 nan 0.000 0.484 212 S N 7.444 123.222 115.700 0.130 0.000 2.399 212 S HA 0.411 4.881 4.470 -0.000 0.000 0.215 212 S C -1.658 172.962 174.600 0.033 0.000 1.456 212 S CA -0.641 57.598 58.200 0.065 0.000 1.199 212 S CB 1.269 64.513 63.200 0.074 0.000 1.063 212 S HN 0.850 nan 8.310 nan 0.000 0.476 213 P HA 0.275 nan 4.420 nan 0.000 0.210 213 P C 0.874 178.124 177.300 -0.084 0.000 1.192 213 P CA 1.003 64.014 63.100 -0.147 0.000 0.913 213 P CB -0.195 31.255 31.700 -0.416 0.000 0.774 214 G N -1.209 107.528 108.800 -0.105 0.000 2.566 214 G HA2 0.195 4.155 3.960 -0.000 0.000 0.599 214 G HA3 0.195 4.155 3.960 -0.000 0.000 0.599 214 G C -0.392 174.455 174.900 -0.087 0.000 1.292 214 G CA -0.572 44.486 45.100 -0.070 0.000 0.922 214 G HN 0.410 nan 8.290 nan 0.000 0.514 215 A N -0.341 122.448 122.820 -0.052 0.000 2.566 215 A HA 0.570 4.890 4.320 -0.000 0.000 0.245 215 A C 1.923 179.499 177.584 -0.013 0.000 1.056 215 A CA 1.529 53.549 52.037 -0.030 0.000 0.757 215 A CB -0.475 18.526 19.000 0.002 0.000 0.979 215 A HN 2.221 nan 8.150 nan 0.000 0.508 216 L N 0.180 121.400 121.223 -0.005 0.000 4.596 216 L HA -0.382 3.958 4.340 -0.000 0.000 0.380 216 L C 1.458 178.302 176.870 -0.042 0.000 0.745 216 L CA 1.606 56.476 54.840 0.050 0.000 2.543 216 L CB -1.564 40.601 42.059 0.177 0.000 0.940 216 L HN 0.694 nan 8.230 nan 0.000 0.663 217 D N 0.171 120.524 120.400 -0.078 0.000 2.149 217 D HA -0.095 4.544 4.640 -0.000 0.000 0.198 217 D C 2.039 178.007 176.300 -0.553 0.000 0.990 217 D CA 1.683 55.545 54.000 -0.230 0.000 0.839 217 D CB -0.056 40.643 40.800 -0.168 0.000 0.948 217 D HN 0.620 nan 8.370 nan 0.000 0.460 218 A N 0.538 123.122 122.820 -0.394 0.000 1.933 218 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 218 A C 2.042 179.393 177.584 -0.388 0.000 1.175 218 A CA 1.537 53.340 52.037 -0.391 0.000 0.628 218 A CB -0.300 18.531 19.000 -0.282 0.000 0.814 218 A HN 0.103 nan 8.150 nan 0.000 0.444 219 E N -0.383 119.553 120.200 -0.440 0.000 2.140 219 E HA 0.207 4.557 4.350 -0.000 0.000 0.191 219 E C 2.122 178.590 176.600 -0.219 0.000 0.973 219 E CA 0.982 57.084 56.400 -0.497 0.000 0.829 219 E CB -0.346 28.629 29.700 -1.208 0.000 0.781 219 E HN 0.526 nan 8.360 nan 0.000 0.466 220 A N 0.141 122.891 122.820 -0.117 0.000 2.014 220 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 220 A C 1.235 178.936 177.584 0.195 0.000 1.163 220 A CA 1.381 53.475 52.037 0.096 0.000 0.652 220 A CB -0.369 18.747 19.000 0.194 0.000 0.808 220 A HN 0.517 nan 8.150 nan 0.000 0.449 221 Y N -5.347 114.961 120.300 0.014 0.000 2.957 221 Y HA 0.483 5.033 4.550 -0.000 0.000 0.274 221 Y C 0.963 176.866 175.900 0.004 0.000 1.065 221 Y CA -0.149 57.971 58.100 0.033 0.000 1.273 221 Y CB -0.271 38.223 38.460 0.056 0.000 1.358 221 Y HN -0.019 nan 8.280 nan 0.000 0.585 222 G N 0.937 109.571 108.800 -0.276 0.000 3.233 222 G HA2 0.336 4.296 3.960 -0.000 0.000 0.234 222 G HA3 0.336 4.296 3.960 -0.000 0.000 0.234 222 G C -0.274 174.516 174.900 -0.183 0.000 1.137 222 G CA 0.036 44.981 45.100 -0.258 0.000 0.763 222 G HN 0.102 nan 8.290 nan 0.000 0.549 223 V N 0.929 120.760 119.914 -0.139 0.000 2.637 223 V HA 0.274 4.394 4.120 -0.000 0.000 0.296 223 V C -0.069 175.900 176.094 -0.208 0.000 1.046 223 V CA -0.173 62.018 62.300 -0.182 0.000 1.066 223 V CB 1.085 32.790 31.823 -0.197 0.000 0.968 223 V HN 0.177 nan 8.190 nan 0.000 0.483 224 K N 2.775 123.007 120.400 -0.281 0.000 2.156 224 K HA 0.797 5.117 4.320 -0.000 0.000 0.254 224 K C -0.345 176.090 176.600 -0.274 0.000 0.950 224 K CA -0.233 55.877 56.287 -0.295 0.000 0.849 224 K CB 1.889 34.097 32.500 -0.488 0.000 1.100 224 K HN 0.702 nan 8.250 nan 0.000 0.434 225 S N -0.088 115.522 115.700 -0.150 0.000 2.615 225 S HA 0.593 5.063 4.470 -0.000 0.000 0.269 225 S C -1.254 173.381 174.600 0.058 0.000 1.161 225 S CA -0.751 57.367 58.200 -0.136 0.000 0.817 225 S CB 0.940 64.028 63.200 -0.186 0.000 1.131 225 S HN 0.698 nan 8.310 nan 0.000 0.467 226 T N 0.322 114.902 114.554 0.044 0.000 2.936 226 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 226 T C 1.248 176.030 174.700 0.138 0.000 1.003 226 T CA -0.588 61.586 62.100 0.122 0.000 1.005 226 T CB 0.812 69.663 68.868 -0.029 0.000 1.097 226 T HN 0.424 nan 8.240 nan 0.000 0.532 227 I N 0.770 121.443 120.570 0.171 0.000 2.361 227 I HA -0.075 4.095 4.170 -0.000 0.000 0.251 227 I C 2.339 178.576 176.117 0.201 0.000 1.133 227 I CA 1.481 62.894 61.300 0.187 0.000 1.413 227 I CB -0.620 37.516 38.000 0.226 0.000 1.073 227 I HN 0.793 nan 8.210 nan 0.000 0.424 228 E N -0.175 120.042 120.200 0.028 0.000 2.072 228 E HA -0.209 4.141 4.350 -0.000 0.000 0.190 228 E C 1.694 178.363 176.600 0.115 0.000 0.982 228 E CA 1.345 57.759 56.400 0.024 0.000 0.803 228 E CB -0.159 29.424 29.700 -0.195 0.000 0.755 228 E HN 0.474 nan 8.360 nan 0.000 0.453 229 D N 0.204 120.642 120.400 0.063 0.000 2.144 229 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 229 D C 1.830 178.231 176.300 0.169 0.000 0.978 229 D CA 0.917 54.959 54.000 0.069 0.000 0.833 229 D CB 0.015 40.786 40.800 -0.047 0.000 0.961 229 D HN 0.056 nan 8.370 nan 0.000 0.470 230 M N 0.206 119.919 119.600 0.188 0.000 2.229 230 M HA 0.027 4.506 4.480 -0.000 0.000 0.264 230 M C 2.189 178.660 176.300 0.285 0.000 1.063 230 M CA 0.630 56.097 55.300 0.279 0.000 1.114 230 M CB -1.092 31.650 32.600 0.237 0.000 1.387 230 M HN -0.026 nan 8.290 nan 0.000 0.420 231 A N -0.264 122.701 122.820 0.242 0.000 1.930 231 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 231 A C 2.384 180.037 177.584 0.114 0.000 1.175 231 A CA 1.732 53.869 52.037 0.167 0.000 0.627 231 A CB -0.611 18.507 19.000 0.197 0.000 0.815 231 A HN 0.425 nan 8.150 nan 0.000 0.443 232 R N -1.202 119.395 120.500 0.162 0.000 2.075 232 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 232 R C 2.129 178.527 176.300 0.164 0.000 1.126 232 R CA 1.633 57.811 56.100 0.129 0.000 0.963 232 R CB -0.411 29.974 30.300 0.142 0.000 0.858 232 R HN 0.820 nan 8.270 nan 0.000 0.435 233 W N 0.342 121.671 121.300 0.049 0.000 2.335 233 W HA -0.238 4.422 4.660 0.000 0.000 0.311 233 W C 1.437 177.919 176.519 -0.061 0.000 1.213 233 W CA 1.533 58.916 57.345 0.063 0.000 1.274 233 W CB -0.240 29.313 29.460 0.155 0.000 1.148 233 W HN -0.008 nan 8.180 nan 0.000 0.498 234 V N 1.260 121.097 119.914 -0.128 0.000 2.295 234 V HA -0.353 3.767 4.120 -0.000 0.000 0.246 234 V C 2.462 178.244 176.094 -0.521 0.000 1.049 234 V CA 2.345 64.370 62.300 -0.458 0.000 1.024 234 V CB -1.166 30.521 31.823 -0.227 0.000 0.648 234 V HN 0.247 nan 8.190 nan 0.000 0.447 235 Q N -0.289 119.349 119.800 -0.271 0.000 2.112 235 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 235 Q C 2.507 178.343 176.000 -0.273 0.000 0.987 235 Q CA 2.166 57.828 55.803 -0.235 0.000 0.858 235 Q CB -0.243 28.423 28.738 -0.121 0.000 0.905 235 Q HN 0.613 nan 8.270 nan 0.000 0.420 236 S N 0.510 116.058 115.700 -0.253 0.000 2.383 236 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 236 S C 1.501 175.870 174.600 -0.385 0.000 1.026 236 S CA 0.859 58.918 58.200 -0.235 0.000 0.981 236 S CB -0.168 62.964 63.200 -0.113 0.000 0.818 236 S HN 0.381 nan 8.310 nan 0.000 0.472 237 N N 1.099 119.401 118.700 -0.663 0.000 2.270 237 N HA 0.093 4.833 4.740 -0.000 0.000 0.181 237 N C 1.610 176.674 175.510 -0.744 0.000 1.016 237 N CA 0.655 53.210 53.050 -0.825 0.000 0.870 237 N CB -0.148 37.532 38.487 -1.344 0.000 0.979 237 N HN 0.334 nan 8.380 nan 0.000 0.431 238 L N 0.530 121.316 121.223 -0.728 0.000 2.109 238 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 238 L C 0.600 177.309 176.870 -0.268 0.000 1.086 238 L CA 1.020 55.589 54.840 -0.451 0.000 0.760 238 L CB 0.099 41.927 42.059 -0.386 0.000 0.910 238 L HN -0.097 nan 8.230 nan 0.000 0.437 239 K N -0.168 120.084 120.400 -0.247 0.000 2.877 239 K HA 0.234 4.554 4.320 -0.000 0.000 0.176 239 K C -1.927 174.589 176.600 -0.139 0.000 1.075 239 K CA -1.320 54.869 56.287 -0.163 0.000 0.939 239 K CB 1.013 33.431 32.500 -0.136 0.000 1.237 239 K HN -0.057 nan 8.250 nan 0.000 0.607 240 P HA -0.107 nan 4.420 nan 0.000 0.220 240 P C 1.246 178.507 177.300 -0.064 0.000 1.148 240 P CA 0.761 63.800 63.100 -0.103 0.000 0.803 240 P CB 0.280 31.924 31.700 -0.093 0.000 0.782 241 L N -0.191 120.995 121.223 -0.062 0.000 2.265 241 L HA -0.105 4.235 4.340 -0.000 0.000 0.215 241 L C 1.547 178.393 176.870 -0.039 0.000 1.117 241 L CA 1.282 56.095 54.840 -0.044 0.000 0.782 241 L CB -0.982 41.051 42.059 -0.043 0.000 0.914 241 L HN -0.067 nan 8.230 nan 0.000 0.441 242 D N 0.147 120.518 120.400 -0.048 0.000 2.349 242 D HA 0.141 4.781 4.640 -0.000 0.000 0.224 242 D C 0.700 176.983 176.300 -0.028 0.000 1.029 242 D CA 0.481 54.458 54.000 -0.040 0.000 0.879 242 D CB 0.126 40.897 40.800 -0.050 0.000 0.906 242 D HN 0.247 nan 8.370 nan 0.000 0.528 243 I N 1.261 121.817 120.570 -0.024 0.000 2.519 243 I HA -0.000 4.170 4.170 -0.000 0.000 0.287 243 I C 1.638 177.755 176.117 -0.001 0.000 1.047 243 I CA -0.428 60.868 61.300 -0.007 0.000 1.381 243 I CB 0.982 38.983 38.000 0.002 0.000 1.417 243 I HN -0.211 nan 8.210 nan 0.000 0.540 244 N N 3.723 122.426 118.700 0.006 0.000 2.062 244 N HA -0.099 4.641 4.740 -0.000 0.000 0.191 244 N C 0.162 175.676 175.510 0.007 0.000 1.042 244 N CA 1.158 54.211 53.050 0.005 0.000 0.845 244 N CB 0.036 38.527 38.487 0.006 0.000 1.024 244 N HN 0.600 nan 8.380 nan 0.000 0.424 245 E N 1.402 121.610 120.200 0.014 0.000 2.299 245 E HA 0.040 4.390 4.350 -0.000 0.000 0.272 245 E C 0.655 177.264 176.600 0.015 0.000 1.043 245 E CA -0.040 56.368 56.400 0.014 0.000 0.895 245 E CB 0.898 30.609 29.700 0.018 0.000 1.011 245 E HN 0.155 nan 8.360 nan 0.000 0.432 246 K N 1.192 121.598 120.400 0.010 0.000 2.211 246 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 246 K C 2.095 178.705 176.600 0.016 0.000 1.050 246 K CA 1.627 57.920 56.287 0.009 0.000 0.945 246 K CB -0.026 32.477 32.500 0.005 0.000 0.732 246 K HN 0.585 nan 8.250 nan 0.000 0.451 247 T N -0.165 114.400 114.554 0.018 0.000 2.867 247 T HA -0.108 4.241 4.350 -0.000 0.000 0.268 247 T C 1.830 176.553 174.700 0.038 0.000 1.057 247 T CA 0.620 62.734 62.100 0.024 0.000 1.136 247 T CB -0.125 68.753 68.868 0.017 0.000 0.874 247 T HN -0.001 nan 8.240 nan 0.000 0.466 248 L N 1.304 122.552 121.223 0.042 0.000 2.095 248 L HA 0.146 4.486 4.340 -0.000 0.000 0.204 248 L C 2.881 179.784 176.870 0.054 0.000 1.080 248 L CA 1.738 56.617 54.840 0.065 0.000 0.759 248 L CB -1.048 41.056 42.059 0.075 0.000 0.914 248 L HN 0.426 nan 8.230 nan 0.000 0.439 249 Q N -1.104 118.714 119.800 0.030 0.000 2.112 249 Q HA -0.321 4.019 4.340 -0.000 0.000 0.206 249 Q C 2.208 178.217 176.000 0.015 0.000 0.987 249 Q CA 2.280 58.090 55.803 0.011 0.000 0.858 249 Q CB -0.106 28.632 28.738 0.000 0.000 0.905 249 Q HN 0.505 nan 8.270 nan 0.000 0.420 250 Q N -0.448 119.367 119.800 0.025 0.000 2.137 250 Q HA 0.011 4.351 4.340 -0.000 0.000 0.198 250 Q C 1.908 177.942 176.000 0.056 0.000 0.960 250 Q CA 1.694 57.516 55.803 0.031 0.000 0.847 250 Q CB -0.614 28.141 28.738 0.028 0.000 0.915 250 Q HN 0.529 nan 8.270 nan 0.000 0.448 251 G N 0.432 109.275 108.800 0.072 0.000 2.422 251 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 251 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 251 G C 1.413 176.395 174.900 0.137 0.000 1.146 251 G CA 0.896 46.060 45.100 0.107 0.000 0.769 251 G HN 0.393 nan 8.290 nan 0.000 0.547 252 I N 0.204 120.837 120.570 0.106 0.000 2.142 252 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 252 I C 3.056 179.222 176.117 0.082 0.000 1.078 252 I CA 1.394 62.749 61.300 0.092 0.000 1.343 252 I CB -0.276 37.723 38.000 -0.002 0.000 1.046 252 I HN 0.244 nan 8.210 nan 0.000 0.405 253 Q N 0.350 120.176 119.800 0.044 0.000 2.167 253 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 253 Q C 2.353 178.396 176.000 0.072 0.000 0.970 253 Q CA 1.225 57.045 55.803 0.028 0.000 0.855 253 Q CB -0.098 28.639 28.738 -0.001 0.000 0.911 253 Q HN 0.537 nan 8.270 nan 0.000 0.438 254 L N 0.092 121.382 121.223 0.112 0.000 2.083 254 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 254 L C 2.500 179.545 176.870 0.291 0.000 1.083 254 L CA 0.940 55.887 54.840 0.178 0.000 0.752 254 L CB -0.607 41.561 42.059 0.182 0.000 0.899 254 L HN 0.210 nan 8.230 nan 0.000 0.433 255 A N -0.394 122.595 122.820 0.282 0.000 1.930 255 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 255 A C 2.046 179.892 177.584 0.437 0.000 1.175 255 A CA 1.201 53.462 52.037 0.372 0.000 0.627 255 A CB -0.364 18.886 19.000 0.418 0.000 0.815 255 A HN 0.506 nan 8.150 nan 0.000 0.443 256 Q N 0.461 120.435 119.800 0.289 0.000 2.373 256 Q HA 0.157 4.497 4.340 -0.000 0.000 0.206 256 Q C -0.209 175.841 176.000 0.083 0.000 0.942 256 Q CA -0.187 55.704 55.803 0.147 0.000 0.953 256 Q CB 0.125 28.838 28.738 -0.041 0.000 1.022 256 Q HN 0.481 nan 8.270 nan 0.000 0.502 257 S N 0.640 116.406 115.700 0.110 0.000 2.616 257 S HA 0.351 4.821 4.470 -0.000 0.000 0.277 257 S C -0.029 174.510 174.600 -0.103 0.000 1.234 257 S CA -0.703 57.438 58.200 -0.098 0.000 1.028 257 S CB 0.988 64.011 63.200 -0.295 0.000 0.988 257 S HN 0.220 nan 8.310 nan 0.000 0.522 258 R N 1.307 121.680 120.500 -0.211 0.000 2.242 258 R HA 0.204 4.544 4.340 -0.000 0.000 0.334 258 R C -0.320 175.835 176.300 -0.241 0.000 1.071 258 R CA 0.052 56.093 56.100 -0.097 0.000 0.922 258 R CB 0.201 30.369 30.300 -0.219 0.000 1.023 258 R HN 0.706 nan 8.270 nan 0.000 0.458 259 Y N 0.714 121.013 120.300 -0.002 0.000 2.522 259 Y HA 0.149 4.700 4.550 0.000 0.000 0.277 259 Y C 0.108 175.719 175.900 -0.482 0.000 1.104 259 Y CA 0.101 58.042 58.100 -0.264 0.000 1.260 259 Y CB 0.590 38.877 38.460 -0.288 0.000 1.151 259 Y HN 0.480 nan 8.280 nan 0.000 0.539 260 W N -0.075 121.404 121.300 0.299 0.000 3.107 260 W HA 0.553 5.213 4.660 0.000 0.000 0.331 260 W C -0.896 175.759 176.519 0.226 0.000 1.204 260 W CA -0.955 56.525 57.345 0.224 0.000 1.184 260 W CB 1.179 30.747 29.460 0.181 0.000 1.421 260 W HN -0.462 nan 8.180 nan 0.000 0.544 261 Q N 1.715 121.734 119.800 0.366 0.000 2.340 261 Q HA 0.623 4.963 4.340 -0.000 0.000 0.268 261 Q C -0.824 175.196 176.000 0.034 0.000 1.031 261 Q CA -0.498 55.334 55.803 0.048 0.000 0.804 261 Q CB 2.057 30.775 28.738 -0.034 0.000 1.286 261 Q HN 0.510 nan 8.270 nan 0.000 0.448 262 T N 0.861 115.384 114.554 -0.052 0.000 2.881 262 T HA 0.663 5.013 4.350 -0.000 0.000 0.291 262 T C 0.642 175.286 174.700 -0.094 0.000 0.990 262 T CA 0.280 62.352 62.100 -0.046 0.000 0.976 262 T CB 1.365 70.222 68.868 -0.018 0.000 0.970 262 T HN 0.949 nan 8.240 nan 0.000 0.438 263 G N 4.101 112.850 108.800 -0.086 0.000 2.622 263 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.307 263 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.307 263 G C 0.459 175.279 174.900 -0.135 0.000 1.226 263 G CA 0.700 45.748 45.100 -0.086 0.000 0.997 263 G HN 0.726 nan 8.290 nan 0.000 0.551 264 D N 1.129 121.461 120.400 -0.112 0.000 2.348 264 D HA 0.199 4.839 4.640 -0.000 0.000 0.211 264 D C 1.528 177.730 176.300 -0.164 0.000 0.998 264 D CA 1.159 55.086 54.000 -0.121 0.000 0.873 264 D CB 0.013 40.781 40.800 -0.054 0.000 0.925 264 D HN 0.593 nan 8.370 nan 0.000 0.524 265 M N -0.628 118.886 119.600 -0.143 0.000 2.342 265 M HA 0.458 4.938 4.480 -0.000 0.000 0.332 265 M C -1.206 174.980 176.300 -0.191 0.000 1.166 265 M CA -0.426 54.849 55.300 -0.040 0.000 1.086 265 M CB 0.903 33.569 32.600 0.111 0.000 1.541 265 M HN -0.264 nan 8.290 nan 0.000 0.462 266 Y N 0.285 120.702 120.300 0.196 0.000 2.409 266 Y HA 0.579 5.129 4.550 -0.000 0.000 0.343 266 Y C -0.577 175.490 175.900 0.277 0.000 0.973 266 Y CA -0.620 57.610 58.100 0.216 0.000 1.064 266 Y CB 1.930 40.489 38.460 0.165 0.000 1.207 266 Y HN 0.708 nan 8.280 nan 0.000 0.452 267 Q N 1.708 121.796 119.800 0.481 0.000 2.278 267 Q HA 0.598 4.937 4.340 -0.000 0.000 0.257 267 Q C -0.069 176.216 176.000 0.476 0.000 0.928 267 Q CA -0.273 55.806 55.803 0.460 0.000 0.932 267 Q CB 1.312 30.330 28.738 0.466 0.000 1.221 267 Q HN 0.891 nan 8.270 nan 0.000 0.434 268 G N 2.650 111.704 108.800 0.424 0.000 2.702 268 G HA2 0.474 4.434 3.960 -0.000 0.000 0.254 268 G HA3 0.474 4.434 3.960 -0.000 0.000 0.254 268 G C -0.894 174.149 174.900 0.240 0.000 1.380 268 G CA -0.874 44.492 45.100 0.444 0.000 1.042 268 G HN 0.613 nan 8.290 nan 0.000 0.557 269 L N 1.260 122.600 121.223 0.194 0.000 2.302 269 L HA 0.427 4.767 4.340 -0.000 0.000 0.285 269 L C 1.457 178.375 176.870 0.080 0.000 1.090 269 L CA 0.463 55.300 54.840 -0.005 0.000 0.866 269 L CB 0.217 42.253 42.059 -0.038 0.000 1.244 269 L HN 1.043 nan 8.230 nan 0.000 0.435 270 G N 2.039 110.862 108.800 0.038 0.000 3.444 270 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.222 270 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.222 270 G C 0.020 174.939 174.900 0.032 0.000 1.358 270 G CA -0.191 44.919 45.100 0.017 0.000 0.880 270 G HN 0.522 nan 8.290 nan 0.000 0.555 271 W N 2.279 123.702 121.300 0.205 0.000 2.137 271 W HA 0.585 5.245 4.660 -0.000 0.000 0.344 271 W C 0.855 177.508 176.519 0.224 0.000 1.286 271 W CA -0.194 57.264 57.345 0.189 0.000 1.240 271 W CB 0.417 29.966 29.460 0.148 0.000 1.141 271 W HN 0.339 nan 8.180 nan 0.000 0.579 272 E N 1.250 121.787 120.200 0.562 0.000 2.299 272 E HA 0.642 4.992 4.350 -0.000 0.000 0.265 272 E C -0.938 175.968 176.600 0.510 0.000 0.911 272 E CA -1.219 55.481 56.400 0.500 0.000 0.789 272 E CB 1.848 31.821 29.700 0.454 0.000 1.246 272 E HN 0.186 nan 8.360 nan 0.000 0.427 273 M N 1.509 121.371 119.600 0.437 0.000 2.484 273 M HA 0.443 4.923 4.480 -0.000 0.000 0.289 273 M C -1.573 174.966 176.300 0.398 0.000 1.206 273 M CA -0.320 55.179 55.300 0.332 0.000 0.892 273 M CB 1.776 34.493 32.600 0.196 0.000 1.712 273 M HN 0.285 nan 8.290 nan 0.000 0.462 274 L N 0.555 121.975 121.223 0.330 0.000 2.333 274 L HA 0.591 4.931 4.340 -0.000 0.000 0.263 274 L C -0.728 176.326 176.870 0.307 0.000 1.014 274 L CA -0.671 54.361 54.840 0.320 0.000 0.820 274 L CB 1.757 43.897 42.059 0.135 0.000 1.352 274 L HN 0.545 nan 8.230 nan 0.000 0.421 275 D N 0.967 121.542 120.400 0.292 0.000 2.425 275 D HA 0.021 4.661 4.640 -0.000 0.000 0.247 275 D C -0.987 175.464 176.300 0.251 0.000 1.147 275 D CA 0.265 54.396 54.000 0.219 0.000 0.879 275 D CB 0.949 41.853 40.800 0.173 0.000 1.179 275 D HN 0.321 nan 8.370 nan 0.000 0.456 276 W N 3.859 125.207 121.300 0.080 0.000 2.573 276 W HA 0.351 5.010 4.660 -0.000 0.000 0.326 276 W C -2.648 173.911 176.519 0.066 0.000 1.049 276 W CA -2.071 55.332 57.345 0.097 0.000 1.220 276 W CB 1.497 31.050 29.460 0.155 0.000 1.373 276 W HN 0.197 nan 8.180 nan 0.000 0.507 277 P HA 0.255 nan 4.420 nan 0.000 0.279 277 P C -0.943 175.981 177.300 -0.627 0.000 1.239 277 P CA -0.059 62.149 63.100 -1.487 0.000 0.789 277 P CB 1.364 32.408 31.700 -1.093 0.000 0.933 278 V N 0.134 119.740 119.914 -0.514 0.000 3.007 278 V HA 0.504 4.624 4.120 -0.000 0.000 0.311 278 V C -0.282 175.742 176.094 -0.118 0.000 1.120 278 V CA -1.034 61.149 62.300 -0.196 0.000 0.980 278 V CB 2.136 33.891 31.823 -0.113 0.000 1.033 278 V HN 0.371 nan 8.190 nan 0.000 0.429 279 N N 2.537 121.090 118.700 -0.246 0.000 2.513 279 N HA 0.377 5.117 4.740 -0.000 0.000 0.274 279 N C -1.834 173.287 175.510 -0.647 0.000 1.189 279 N CA -1.575 51.160 53.050 -0.525 0.000 0.975 279 N CB 1.869 40.105 38.487 -0.418 0.000 1.157 279 N HN 0.426 nan 8.380 nan 0.000 0.465 280 P HA -0.161 nan 4.420 nan 0.000 0.218 280 P C 0.811 177.898 177.300 -0.355 0.000 1.146 280 P CA 1.202 63.922 63.100 -0.633 0.000 0.813 280 P CB 0.173 31.509 31.700 -0.607 0.000 0.778 281 D N -0.601 119.602 120.400 -0.329 0.000 2.117 281 D HA -0.125 4.514 4.640 -0.000 0.000 0.197 281 D C 1.527 177.730 176.300 -0.161 0.000 0.987 281 D CA 1.424 55.300 54.000 -0.208 0.000 0.829 281 D CB -0.980 39.709 40.800 -0.185 0.000 0.961 281 D HN 0.101 nan 8.370 nan 0.000 0.460 282 S N 0.580 116.174 115.700 -0.177 0.000 2.368 282 S HA -0.003 4.467 4.470 -0.000 0.000 0.224 282 S C 2.301 176.839 174.600 -0.104 0.000 1.029 282 S CA 0.549 58.674 58.200 -0.127 0.000 0.988 282 S CB -0.265 62.861 63.200 -0.123 0.000 0.838 282 S HN 0.312 nan 8.310 nan 0.000 0.462 283 I N 1.546 122.020 120.570 -0.160 0.000 2.151 283 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 283 I C 2.066 178.203 176.117 0.032 0.000 1.080 283 I CA 1.385 62.621 61.300 -0.107 0.000 1.339 283 I CB -0.555 37.291 38.000 -0.258 0.000 1.039 283 I HN 0.238 nan 8.210 nan 0.000 0.409 284 I N 0.689 121.241 120.570 -0.030 0.000 2.179 284 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 284 I C 2.232 178.342 176.117 -0.011 0.000 1.088 284 I CA 1.692 62.983 61.300 -0.015 0.000 1.357 284 I CB -0.674 37.289 38.000 -0.060 0.000 1.051 284 I HN 0.288 nan 8.210 nan 0.000 0.409 285 N N 0.593 119.272 118.700 -0.033 0.000 2.091 285 N HA -0.189 4.551 4.740 -0.000 0.000 0.193 285 N C 1.804 177.311 175.510 -0.004 0.000 1.021 285 N CA 1.345 54.378 53.050 -0.029 0.000 0.862 285 N CB -0.318 38.142 38.487 -0.045 0.000 1.018 285 N HN 0.448 nan 8.380 nan 0.000 0.429 286 G N -0.660 108.157 108.800 0.028 0.000 2.920 286 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.208 286 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.208 286 G C 1.187 176.155 174.900 0.113 0.000 1.159 286 G CA 0.729 45.874 45.100 0.075 0.000 0.784 286 G HN 0.421 nan 8.290 nan 0.000 0.535 287 S N -1.637 114.115 115.700 0.087 0.000 2.679 287 S HA 0.222 4.692 4.470 -0.000 0.000 0.258 287 S C -0.469 174.105 174.600 -0.044 0.000 1.068 287 S CA -0.352 57.877 58.200 0.049 0.000 1.115 287 S CB 0.939 64.233 63.200 0.157 0.000 1.078 287 S HN -0.018 nan 8.310 nan 0.000 0.603 288 D N 1.980 122.359 120.400 -0.035 0.000 2.620 288 D HA 0.634 5.274 4.640 -0.000 0.000 0.252 288 D C -0.137 176.135 176.300 -0.047 0.000 1.207 288 D CA 0.089 54.059 54.000 -0.050 0.000 0.884 288 D CB 1.385 42.161 40.800 -0.040 0.000 1.262 288 D HN 0.081 nan 8.370 nan 0.000 0.552 289 N N 0.782 119.451 118.700 -0.052 0.000 1.450 289 N HA -0.187 4.553 4.740 -0.000 0.000 0.209 289 N C 0.054 175.546 175.510 -0.030 0.000 0.901 289 N CA 0.045 53.074 53.050 -0.035 0.000 1.212 289 N CB -0.558 37.911 38.487 -0.029 0.000 1.648 289 N HN 0.277 nan 8.380 nan 0.000 0.418 290 K N 1.400 121.787 120.400 -0.022 0.000 3.077 290 K HA 0.071 4.391 4.320 -0.000 0.000 0.269 290 K C 1.046 177.631 176.600 -0.025 0.000 0.973 290 K CA 0.171 56.448 56.287 -0.016 0.000 1.162 290 K CB -0.644 31.849 32.500 -0.012 0.000 1.079 290 K HN 0.356 nan 8.250 nan 0.000 0.456 291 I N -1.373 119.176 120.570 -0.035 0.000 3.790 291 I HA 0.055 4.225 4.170 -0.000 0.000 0.305 291 I C 1.283 177.365 176.117 -0.058 0.000 1.253 291 I CA 0.664 61.939 61.300 -0.042 0.000 1.355 291 I CB 0.580 38.556 38.000 -0.041 0.000 1.137 291 I HN 0.035 nan 8.210 nan 0.000 0.435 292 A N -0.441 122.332 122.820 -0.079 0.000 2.431 292 A HA 0.451 4.771 4.320 -0.000 0.000 0.239 292 A C 1.255 178.852 177.584 0.022 0.000 1.230 292 A CA 0.093 52.062 52.037 -0.114 0.000 0.928 292 A CB -0.213 18.615 19.000 -0.287 0.000 1.006 292 A HN 0.352 nan 8.150 nan 0.000 0.520 293 L N -1.538 119.698 121.223 0.022 0.000 2.966 293 L HA 0.515 4.855 4.340 -0.000 0.000 0.262 293 L C 0.656 177.561 176.870 0.058 0.000 1.165 293 L CA 0.367 55.239 54.840 0.054 0.000 0.978 293 L CB 0.672 42.755 42.059 0.040 0.000 1.337 293 L HN 0.198 nan 8.230 nan 0.000 0.563 294 A N 0.866 123.707 122.820 0.036 0.000 2.355 294 A HA 0.837 5.157 4.320 -0.000 0.000 0.317 294 A C 0.139 177.721 177.584 -0.002 0.000 1.094 294 A CA -0.384 51.671 52.037 0.031 0.000 0.764 294 A CB 0.958 19.964 19.000 0.009 0.000 1.230 294 A HN 0.105 nan 8.150 nan 0.000 0.448 295 A N 2.994 125.802 122.820 -0.019 0.000 2.567 295 A HA 0.473 4.793 4.320 -0.000 0.000 0.240 295 A C 0.353 177.804 177.584 -0.221 0.000 1.053 295 A CA 0.319 52.235 52.037 -0.201 0.000 0.755 295 A CB -0.039 18.658 19.000 -0.504 0.000 0.978 295 A HN 0.725 nan 8.150 nan 0.000 0.507 296 R N 2.597 122.964 120.500 -0.222 0.000 2.686 296 R HA 0.448 4.788 4.340 -0.000 0.000 0.286 296 R C -3.136 173.034 176.300 -0.217 0.000 0.969 296 R CA -2.101 53.889 56.100 -0.183 0.000 0.898 296 R CB 1.497 31.736 30.300 -0.102 0.000 1.183 296 R HN 0.393 nan 8.270 nan 0.000 0.456 297 P HA 0.031 nan 4.420 nan 0.000 0.268 297 P C -0.313 176.930 177.300 -0.096 0.000 1.205 297 P CA -0.293 62.707 63.100 -0.167 0.000 0.771 297 P CB 0.666 32.296 31.700 -0.116 0.000 0.858 298 V N -0.115 119.750 119.914 -0.081 0.000 2.815 298 V HA 0.640 4.760 4.120 -0.000 0.000 0.314 298 V C -0.373 175.836 176.094 0.192 0.000 1.064 298 V CA -1.042 61.286 62.300 0.048 0.000 0.952 298 V CB 2.107 33.905 31.823 -0.041 0.000 1.020 298 V HN 0.397 nan 8.190 nan 0.000 0.439 299 K N 2.491 123.067 120.400 0.293 0.000 2.244 299 K HA 0.799 5.119 4.320 -0.000 0.000 0.260 299 K C -0.154 176.693 176.600 0.412 0.000 0.951 299 K CA -0.429 56.041 56.287 0.305 0.000 0.826 299 K CB 1.896 34.496 32.500 0.167 0.000 1.108 299 K HN 1.213 nan 8.250 nan 0.000 0.433 300 A N 5.178 128.179 122.820 0.302 0.000 2.450 300 A HA 0.298 4.618 4.320 -0.000 0.000 0.255 300 A C -0.113 177.417 177.584 -0.089 0.000 1.096 300 A CA -0.410 51.555 52.037 -0.120 0.000 0.778 300 A CB -0.016 18.854 19.000 -0.217 0.000 1.031 300 A HN 0.609 nan 8.150 nan 0.000 0.494 301 I N 2.849 123.314 120.570 -0.174 0.000 2.315 301 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 301 I C 0.243 176.256 176.117 -0.172 0.000 1.006 301 I CA 0.241 61.481 61.300 -0.099 0.000 1.265 301 I CB 0.712 38.691 38.000 -0.036 0.000 1.387 301 I HN 0.548 nan 8.210 nan 0.000 0.475 302 T N 7.243 121.727 114.554 -0.117 0.000 2.824 302 T HA 0.553 4.903 4.350 -0.000 0.000 0.282 302 T C -1.853 172.789 174.700 -0.097 0.000 0.993 302 T CA -0.935 61.097 62.100 -0.113 0.000 0.967 302 T CB 2.085 70.908 68.868 -0.075 0.000 0.960 302 T HN 0.438 nan 8.240 nan 0.000 0.441 303 P HA 0.363 nan 4.420 nan 0.000 0.286 303 P C -2.928 174.237 177.300 -0.225 0.000 1.293 303 P CA -1.686 61.332 63.100 -0.136 0.000 0.770 303 P CB -0.735 30.901 31.700 -0.107 0.000 1.206 304 P HA 0.088 nan 4.420 nan 0.000 0.261 304 P C -0.445 176.621 177.300 -0.390 0.000 1.203 304 P CA 0.590 63.333 63.100 -0.594 0.000 0.767 304 P CB -0.294 30.782 31.700 -1.040 0.000 0.785 305 T N 7.111 121.467 114.554 -0.329 0.000 2.749 305 T HA 0.300 4.650 4.350 -0.000 0.000 0.295 305 T C -2.059 172.514 174.700 -0.212 0.000 0.936 305 T CA -1.269 60.690 62.100 -0.234 0.000 1.060 305 T CB 0.127 68.861 68.868 -0.224 0.000 0.904 305 T HN 0.251 nan 8.240 nan 0.000 0.500 306 P HA 0.302 nan 4.420 nan 0.000 0.274 306 P C -0.211 177.020 177.300 -0.116 0.000 1.256 306 P CA -0.534 62.495 63.100 -0.120 0.000 0.795 306 P CB 0.539 32.186 31.700 -0.089 0.000 1.038 307 A N 0.704 123.464 122.820 -0.099 0.000 2.460 307 A HA 0.096 4.416 4.320 -0.000 0.000 0.258 307 A C 1.668 179.200 177.584 -0.086 0.000 1.300 307 A CA 0.129 52.102 52.037 -0.107 0.000 0.913 307 A CB -1.271 17.646 19.000 -0.138 0.000 1.031 307 A HN 0.417 nan 8.150 nan 0.000 0.512 308 V N -0.243 119.627 119.914 -0.072 0.000 2.324 308 V HA -0.082 4.038 4.120 -0.000 0.000 0.250 308 V C 0.683 176.751 176.094 -0.044 0.000 1.060 308 V CA 1.661 63.926 62.300 -0.059 0.000 1.042 308 V CB -0.414 31.378 31.823 -0.053 0.000 0.650 308 V HN 0.547 nan 8.190 nan 0.000 0.450 309 R N -1.317 119.162 120.500 -0.035 0.000 2.807 309 R HA 0.676 5.016 4.340 -0.000 0.000 0.276 309 R C 0.417 176.729 176.300 0.020 0.000 0.979 309 R CA -0.076 56.021 56.100 -0.005 0.000 0.928 309 R CB 1.166 31.463 30.300 -0.005 0.000 1.191 309 R HN 0.734 nan 8.270 nan 0.000 0.471 310 A N 0.779 123.650 122.820 0.084 0.000 2.822 310 A HA -0.195 4.125 4.320 -0.000 0.000 0.287 310 A C -0.549 177.141 177.584 0.176 0.000 1.479 310 A CA 1.284 53.410 52.037 0.148 0.000 0.779 310 A CB -1.606 17.440 19.000 0.077 0.000 1.022 310 A HN 0.459 nan 8.150 nan 0.000 0.532 311 S N -0.746 115.050 115.700 0.161 0.000 2.547 311 S HA 0.615 5.085 4.470 -0.000 0.000 0.281 311 S C -0.710 173.944 174.600 0.090 0.000 1.118 311 S CA -0.470 57.798 58.200 0.113 0.000 0.947 311 S CB 1.598 64.778 63.200 -0.033 0.000 1.053 311 S HN 0.975 nan 8.310 nan 0.000 0.482 312 W N 5.054 126.315 121.300 -0.066 0.000 2.329 312 W HA 0.582 5.242 4.660 -0.000 0.000 0.312 312 W C -1.829 174.492 176.519 -0.331 0.000 1.054 312 W CA -0.669 56.535 57.345 -0.236 0.000 1.245 312 W CB 0.765 30.203 29.460 -0.036 0.000 1.255 312 W HN 0.364 nan 8.180 nan 0.000 0.436 313 V N 7.577 127.016 119.914 -0.792 0.000 2.427 313 V HA 0.425 4.545 4.120 -0.000 0.000 0.286 313 V C 0.039 175.648 176.094 -0.809 0.000 1.034 313 V CA -0.320 61.476 62.300 -0.841 0.000 0.893 313 V CB 1.008 31.907 31.823 -1.541 0.000 0.982 313 V HN 0.676 nan 8.190 nan 0.000 0.452 314 H N 2.390 121.330 119.070 -0.218 0.000 2.960 314 H HA 0.921 5.477 4.556 -0.000 0.000 0.323 314 H C -1.235 174.294 175.328 0.334 0.000 1.326 314 H CA -1.320 54.709 56.048 -0.031 0.000 1.124 314 H CB 2.333 32.110 29.762 0.025 0.000 1.853 314 H HN 0.448 nan 8.280 nan 0.000 0.536 315 K N 1.126 121.575 120.400 0.081 0.000 2.570 315 K HA 0.254 4.573 4.320 -0.000 0.000 0.256 315 K C -1.430 175.165 176.600 -0.009 0.000 0.939 315 K CA -0.127 56.147 56.287 -0.023 0.000 0.833 315 K CB 2.132 34.627 32.500 -0.010 0.000 1.318 315 K HN 0.924 nan 8.250 nan 0.000 0.433 316 T N 0.048 114.650 114.554 0.081 0.000 2.907 316 T HA 0.850 5.200 4.350 -0.000 0.000 0.284 316 T C 0.279 175.061 174.700 0.137 0.000 1.004 316 T CA -0.511 61.727 62.100 0.231 0.000 1.063 316 T CB 1.576 70.540 68.868 0.159 0.000 0.992 316 T HN 0.595 nan 8.240 nan 0.000 0.483 317 G N -0.157 108.741 108.800 0.163 0.000 2.620 317 G HA2 0.765 4.725 3.960 -0.000 0.000 0.301 317 G HA3 0.765 4.725 3.960 -0.000 0.000 0.301 317 G C -1.426 173.565 174.900 0.151 0.000 1.347 317 G CA -0.801 44.392 45.100 0.156 0.000 0.971 317 G HN 1.173 nan 8.290 nan 0.000 0.488 318 A N 0.665 123.574 122.820 0.148 0.000 2.488 318 A HA 0.919 5.239 4.320 -0.000 0.000 0.298 318 A C 0.025 177.709 177.584 0.167 0.000 1.044 318 A CA 0.023 52.153 52.037 0.156 0.000 0.693 318 A CB 1.578 20.633 19.000 0.091 0.000 1.272 318 A HN 1.654 nan 8.150 nan 0.000 0.402 319 T N -1.366 113.335 114.554 0.245 0.000 2.841 319 T HA 0.640 4.990 4.350 -0.000 0.000 0.276 319 T C 1.428 176.267 174.700 0.232 0.000 1.003 319 T CA 0.166 62.412 62.100 0.244 0.000 0.995 319 T CB 0.956 70.027 68.868 0.338 0.000 1.260 319 T HN 1.464 nan 8.240 nan 0.000 0.581 320 G N -0.181 108.749 108.800 0.216 0.000 2.469 320 G HA2 0.091 4.051 3.960 -0.000 0.000 0.219 320 G HA3 0.091 4.051 3.960 -0.000 0.000 0.219 320 G C 1.162 176.179 174.900 0.194 0.000 1.150 320 G CA 0.710 45.916 45.100 0.176 0.000 0.763 320 G HN 1.188 nan 8.290 nan 0.000 0.561 321 G N -1.499 107.469 108.800 0.281 0.000 3.377 321 G HA2 0.488 4.448 3.960 -0.000 0.000 0.257 321 G HA3 0.488 4.448 3.960 -0.000 0.000 0.257 321 G C -0.422 174.526 174.900 0.080 0.000 1.038 321 G CA -0.473 44.726 45.100 0.166 0.000 0.809 321 G HN 0.191 nan 8.290 nan 0.000 0.526 322 F N -0.396 119.706 119.950 0.253 0.000 2.588 322 F HA 0.724 5.251 4.527 -0.000 0.000 0.314 322 F C 0.322 176.274 175.800 0.252 0.000 1.069 322 F CA -1.117 57.065 58.000 0.304 0.000 0.931 322 F CB 2.491 41.692 39.000 0.335 0.000 1.260 322 F HN 0.020 nan 8.300 nan 0.000 0.465 323 G N 0.629 109.714 108.800 0.475 0.000 2.732 323 G HA2 0.562 4.522 3.960 -0.000 0.000 0.295 323 G HA3 0.562 4.522 3.960 -0.000 0.000 0.295 323 G C -1.585 173.505 174.900 0.316 0.000 1.456 323 G CA -0.736 44.536 45.100 0.287 0.000 1.050 323 G HN 0.759 nan 8.290 nan 0.000 0.525 324 S N 0.815 116.664 115.700 0.249 0.000 2.599 324 S HA 0.870 5.340 4.470 -0.000 0.000 0.287 324 S C -1.483 173.305 174.600 0.314 0.000 1.105 324 S CA -1.003 57.356 58.200 0.264 0.000 0.899 324 S CB 2.497 65.837 63.200 0.233 0.000 1.100 324 S HN 1.158 nan 8.310 nan 0.000 0.482 325 Y N 0.095 120.489 120.300 0.157 0.000 2.474 325 Y HA 0.577 5.127 4.550 -0.000 0.000 0.326 325 Y C -2.028 174.000 175.900 0.214 0.000 1.160 325 Y CA -0.725 57.477 58.100 0.170 0.000 1.056 325 Y CB 1.522 40.082 38.460 0.167 0.000 1.330 325 Y HN 0.793 nan 8.280 nan 0.000 0.447 326 V N 4.394 124.071 119.914 -0.395 0.000 2.686 326 V HA 0.970 5.090 4.120 -0.000 0.000 0.306 326 V C -0.867 174.969 176.094 -0.430 0.000 1.065 326 V CA -0.292 61.923 62.300 -0.140 0.000 0.894 326 V CB 1.538 33.517 31.823 0.261 0.000 1.004 326 V HN 0.987 nan 8.190 nan 0.000 0.424 327 A N 4.758 127.378 122.820 -0.332 0.000 2.486 327 A HA 1.033 5.353 4.320 -0.000 0.000 0.300 327 A C -1.262 176.009 177.584 -0.522 0.000 1.048 327 A CA -0.503 51.168 52.037 -0.610 0.000 0.696 327 A CB 1.738 20.272 19.000 -0.776 0.000 1.278 327 A HN 1.416 nan 8.150 nan 0.000 0.405 328 F N -0.607 118.836 119.950 -0.846 0.000 2.668 328 F HA 0.829 5.356 4.527 -0.000 0.000 0.309 328 F C -1.353 174.038 175.800 -0.683 0.000 1.117 328 F CA -1.282 56.307 58.000 -0.686 0.000 0.951 328 F CB 1.332 40.010 39.000 -0.537 0.000 1.323 328 F HN 0.275 nan 8.300 nan 0.000 0.451 329 I N 2.686 123.032 120.570 -0.373 0.000 2.537 329 I HA 0.321 4.491 4.170 -0.000 0.000 0.276 329 I C -2.116 173.892 176.117 -0.182 0.000 1.063 329 I CA -1.789 59.275 61.300 -0.394 0.000 1.144 329 I CB 1.666 39.312 38.000 -0.591 0.000 1.252 329 I HN 0.394 nan 8.210 nan 0.000 0.480 330 P HA -0.222 nan 4.420 nan 0.000 0.216 330 P C 1.435 178.689 177.300 -0.077 0.000 1.150 330 P CA 1.254 64.320 63.100 -0.056 0.000 0.843 330 P CB 0.330 32.003 31.700 -0.046 0.000 0.787 331 E N -0.200 119.960 120.200 -0.067 0.000 2.153 331 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 331 E C 1.126 177.699 176.600 -0.045 0.000 0.988 331 E CA 0.990 57.367 56.400 -0.038 0.000 0.811 331 E CB -0.066 29.641 29.700 0.011 0.000 0.746 331 E HN 0.032 nan 8.360 nan 0.000 0.466 332 K N 0.418 120.774 120.400 -0.073 0.000 2.358 332 K HA 0.055 4.375 4.320 -0.000 0.000 0.197 332 K C -0.372 176.161 176.600 -0.110 0.000 1.025 332 K CA 0.244 56.488 56.287 -0.072 0.000 1.104 332 K CB 0.516 32.977 32.500 -0.065 0.000 0.855 332 K HN 0.188 nan 8.250 nan 0.000 0.531 333 E N 0.762 120.891 120.200 -0.119 0.000 2.360 333 E HA -0.232 4.118 4.350 -0.000 0.000 0.238 333 E C -0.663 175.854 176.600 -0.138 0.000 1.186 333 E CA 0.229 56.545 56.400 -0.140 0.000 0.719 333 E CB -1.381 28.224 29.700 -0.157 0.000 1.236 333 E HN 0.016 nan 8.360 nan 0.000 0.386 334 L N -0.058 121.093 121.223 -0.120 0.000 2.385 334 L HA 0.782 5.122 4.340 -0.000 0.000 0.273 334 L C 0.181 176.988 176.870 -0.104 0.000 0.990 334 L CA 0.144 54.936 54.840 -0.081 0.000 0.821 334 L CB 1.980 43.990 42.059 -0.081 0.000 1.279 334 L HN 0.102 nan 8.230 nan 0.000 0.412 335 G N 4.039 112.802 108.800 -0.062 0.000 2.649 335 G HA2 0.676 4.636 3.960 -0.000 0.000 0.290 335 G HA3 0.676 4.636 3.960 -0.000 0.000 0.290 335 G C -2.158 172.734 174.900 -0.013 0.000 1.426 335 G CA -0.482 44.577 45.100 -0.069 0.000 0.794 335 G HN 0.746 nan 8.290 nan 0.000 0.483 336 I N -0.147 120.422 120.570 -0.001 0.000 2.752 336 I HA 0.620 4.790 4.170 -0.000 0.000 0.295 336 I C -1.298 174.885 176.117 0.109 0.000 1.219 336 I CA -0.870 60.477 61.300 0.078 0.000 1.030 336 I CB 2.270 40.337 38.000 0.112 0.000 1.259 336 I HN 0.397 nan 8.210 nan 0.000 0.423 337 V N 7.182 127.192 119.914 0.161 0.000 2.555 337 V HA 0.573 4.693 4.120 -0.000 0.000 0.302 337 V C -0.385 175.844 176.094 0.224 0.000 1.038 337 V CA -0.501 61.913 62.300 0.191 0.000 0.887 337 V CB 1.764 33.705 31.823 0.197 0.000 0.991 337 V HN 0.664 nan 8.190 nan 0.000 0.434 338 M N 5.764 125.511 119.600 0.246 0.000 2.142 338 M HA 0.602 5.082 4.480 -0.000 0.000 0.299 338 M C -1.356 175.050 176.300 0.176 0.000 0.960 338 M CA -0.098 55.346 55.300 0.240 0.000 0.920 338 M CB 1.876 34.667 32.600 0.317 0.000 1.541 338 M HN 0.406 nan 8.290 nan 0.000 0.429 339 L N 2.874 124.096 121.223 -0.002 0.000 2.333 339 L HA 1.002 5.342 4.340 -0.000 0.000 0.280 339 L C -0.409 176.266 176.870 -0.324 0.000 1.004 339 L CA -0.718 53.986 54.840 -0.226 0.000 0.820 339 L CB 1.717 43.386 42.059 -0.650 0.000 1.247 339 L HN 0.792 nan 8.230 nan 0.000 0.416 340 A N 1.997 124.897 122.820 0.134 0.000 2.475 340 A HA 0.612 4.932 4.320 -0.000 0.000 0.301 340 A C -0.409 177.508 177.584 0.554 0.000 1.059 340 A CA -0.746 51.494 52.037 0.339 0.000 0.710 340 A CB 1.344 20.537 19.000 0.322 0.000 1.288 340 A HN 0.757 nan 8.150 nan 0.000 0.408 341 N N 1.235 120.194 118.700 0.431 0.000 2.575 341 N HA 0.162 4.902 4.740 -0.000 0.000 0.275 341 N C -0.437 175.063 175.510 -0.017 0.000 1.202 341 N CA -0.075 52.911 53.050 -0.107 0.000 0.945 341 N CB 0.315 38.706 38.487 -0.159 0.000 1.247 341 N HN 0.570 nan 8.380 nan 0.000 0.510 342 K N 0.247 120.737 120.400 0.149 0.000 2.523 342 K HA 0.214 4.534 4.320 -0.000 0.000 0.257 342 K C -1.504 175.281 176.600 0.307 0.000 0.932 342 K CA -0.699 55.701 56.287 0.188 0.000 0.812 342 K CB 1.412 34.013 32.500 0.168 0.000 1.326 342 K HN -0.004 nan 8.250 nan 0.000 0.433 343 N N 3.914 122.758 118.700 0.240 0.000 2.508 343 N HA 0.074 4.814 4.740 -0.000 0.000 0.253 343 N C -1.123 174.507 175.510 0.200 0.000 1.145 343 N CA -0.033 53.142 53.050 0.210 0.000 0.973 343 N CB -0.305 38.275 38.487 0.155 0.000 1.305 343 N HN 0.424 nan 8.380 nan 0.000 0.506 344 Y N 1.315 121.663 120.300 0.079 0.000 2.519 344 Y HA 0.787 5.337 4.550 -0.000 0.000 0.324 344 Y C -2.407 173.514 175.900 0.035 0.000 1.214 344 Y CA -3.035 55.093 58.100 0.047 0.000 1.260 344 Y CB -0.171 38.309 38.460 0.034 0.000 1.311 344 Y HN 0.252 nan 8.280 nan 0.000 0.505 345 P HA 0.109 nan 4.420 nan 0.000 0.271 345 P C -0.071 177.104 177.300 -0.210 0.000 1.216 345 P CA -0.043 63.008 63.100 -0.082 0.000 0.771 345 P CB 0.770 32.474 31.700 0.006 0.000 0.864 346 N N 4.072 122.658 118.700 -0.189 0.000 2.061 346 N HA -0.148 4.592 4.740 -0.000 0.000 0.193 346 N C -0.907 174.497 175.510 -0.176 0.000 1.030 346 N CA 1.927 54.854 53.050 -0.205 0.000 0.856 346 N CB -1.870 36.540 38.487 -0.128 0.000 1.023 346 N HN 0.441 nan 8.380 nan 0.000 0.424 347 P HA -0.088 nan 4.420 nan 0.000 0.216 347 P C 1.081 178.348 177.300 -0.056 0.000 1.150 347 P CA 1.571 64.625 63.100 -0.077 0.000 0.843 347 P CB -0.091 31.577 31.700 -0.053 0.000 0.787 348 A N -0.195 122.615 122.820 -0.017 0.000 1.933 348 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 348 A C 2.195 179.832 177.584 0.088 0.000 1.175 348 A CA 1.424 53.504 52.037 0.073 0.000 0.628 348 A CB -0.931 18.191 19.000 0.202 0.000 0.814 348 A HN 0.118 nan 8.150 nan 0.000 0.444 349 R N -0.729 119.750 120.500 -0.035 0.000 2.066 349 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 349 R C 2.014 178.162 176.300 -0.253 0.000 1.131 349 R CA 1.437 57.457 56.100 -0.133 0.000 0.955 349 R CB -0.738 29.319 30.300 -0.405 0.000 0.851 349 R HN 0.336 nan 8.270 nan 0.000 0.432 350 V N 1.914 121.629 119.914 -0.332 0.000 2.295 350 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 350 V C 1.655 177.825 176.094 0.125 0.000 1.049 350 V CA 1.997 64.218 62.300 -0.131 0.000 1.024 350 V CB -0.504 31.292 31.823 -0.046 0.000 0.648 350 V HN 0.263 nan 8.190 nan 0.000 0.447 351 D N 0.475 120.911 120.400 0.060 0.000 2.106 351 D HA -0.201 4.439 4.640 -0.000 0.000 0.191 351 D C 2.218 178.649 176.300 0.218 0.000 0.997 351 D CA 1.939 56.005 54.000 0.110 0.000 0.834 351 D CB -0.460 40.365 40.800 0.041 0.000 0.956 351 D HN 0.448 nan 8.370 nan 0.000 0.448 352 A N 0.999 123.919 122.820 0.166 0.000 1.858 352 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 352 A C 2.350 180.084 177.584 0.250 0.000 1.190 352 A CA 2.651 54.790 52.037 0.171 0.000 0.617 352 A CB -0.943 18.128 19.000 0.117 0.000 0.827 352 A HN 0.250 nan 8.150 nan 0.000 0.443 353 A N -1.633 121.388 122.820 0.335 0.000 1.883 353 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 353 A C 2.040 179.932 177.584 0.513 0.000 1.186 353 A CA 1.690 53.995 52.037 0.447 0.000 0.624 353 A CB -1.006 18.415 19.000 0.702 0.000 0.822 353 A HN 0.862 nan 8.150 nan 0.000 0.444 354 W N 0.279 121.831 121.300 0.420 0.000 2.355 354 W HA -0.210 4.449 4.660 -0.000 0.000 0.309 354 W C 2.374 179.046 176.519 0.254 0.000 1.206 354 W CA 2.128 59.692 57.345 0.364 0.000 1.284 354 W CB -0.211 29.337 29.460 0.146 0.000 1.145 354 W HN 0.405 nan 8.180 nan 0.000 0.502 355 Q N 0.629 120.732 119.800 0.506 0.000 2.077 355 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 355 Q C 1.951 177.993 176.000 0.070 0.000 0.989 355 Q CA 2.755 58.731 55.803 0.289 0.000 0.853 355 Q CB -0.753 28.145 28.738 0.266 0.000 0.907 355 Q HN 0.511 nan 8.270 nan 0.000 0.418 356 I N -0.602 120.023 120.570 0.092 0.000 2.233 356 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 356 I C 1.999 178.110 176.117 -0.011 0.000 1.093 356 I CA 0.828 62.145 61.300 0.028 0.000 1.380 356 I CB -0.238 37.787 38.000 0.042 0.000 1.067 356 I HN 0.188 nan 8.210 nan 0.000 0.413 357 L N 0.291 121.517 121.223 0.005 0.000 2.093 357 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 357 L C 2.303 179.104 176.870 -0.116 0.000 1.085 357 L CA 1.444 56.252 54.840 -0.053 0.000 0.755 357 L CB -0.898 41.115 42.059 -0.077 0.000 0.904 357 L HN 0.342 nan 8.230 nan 0.000 0.435 358 N N 0.720 119.247 118.700 -0.289 0.000 2.104 358 N HA -0.190 4.549 4.740 -0.000 0.000 0.190 358 N C 1.838 177.247 175.510 -0.169 0.000 1.024 358 N CA 1.587 54.403 53.050 -0.388 0.000 0.853 358 N CB -0.033 37.747 38.487 -1.178 0.000 1.008 358 N HN 0.273 nan 8.380 nan 0.000 0.424 359 A N 0.204 122.946 122.820 -0.130 0.000 1.933 359 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 359 A C 2.135 179.698 177.584 -0.036 0.000 1.175 359 A CA 1.155 53.154 52.037 -0.063 0.000 0.628 359 A CB -0.624 18.345 19.000 -0.052 0.000 0.814 359 A HN 0.395 nan 8.150 nan 0.000 0.444 360 L N -0.907 120.302 121.223 -0.023 0.000 2.477 360 L HA 0.051 4.391 4.340 -0.000 0.000 0.220 360 L C 1.719 178.672 176.870 0.139 0.000 1.106 360 L CA -0.062 54.794 54.840 0.028 0.000 0.851 360 L CB -0.266 41.805 42.059 0.021 0.000 0.994 360 L HN 0.572 nan 8.230 nan 0.000 0.462 361 Q N 0.000 119.853 119.800 0.089 0.000 2.315 361 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 361 Q CA 0.000 55.873 55.803 0.117 0.000 1.022 361 Q CB 0.000 28.843 28.738 0.174 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481