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 2cbv_1_B DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEK EEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDAPAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GL 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.867 176.094 -0.379 0.000 1.182 3 V CA 0.000 62.177 62.300 -0.205 0.000 1.235 3 V CB 0.000 31.704 31.823 -0.197 0.000 1.184 4 K N 1.791 121.917 120.400 -0.457 0.000 2.579 4 K HA 0.518 4.822 4.320 -0.026 0.000 0.225 4 K C -0.899 175.488 176.600 -0.356 0.000 0.992 4 K CA -0.245 55.496 56.287 -0.909 0.000 1.018 4 K CB 1.518 33.235 32.500 -1.306 0.000 1.249 4 K HN 0.241 nan 8.250 nan 0.000 0.489 5 K N 2.346 122.740 120.400 -0.010 0.000 2.159 5 K HA 0.376 4.680 4.320 -0.026 0.000 0.266 5 K C -0.487 176.277 176.600 0.274 0.000 0.975 5 K CA -0.590 55.820 56.287 0.205 0.000 0.865 5 K CB 1.125 33.713 32.500 0.147 0.000 1.087 5 K HN 0.212 nan 8.250 nan 0.000 0.446 6 F N 2.233 122.268 119.950 0.141 0.000 2.380 6 F HA 0.285 4.792 4.527 -0.034 0.000 0.321 6 F C -1.493 174.291 175.800 -0.027 0.000 1.103 6 F CA -1.946 56.011 58.000 -0.073 0.000 1.067 6 F CB 0.394 39.089 39.000 -0.509 0.000 1.265 6 F HN 0.337 nan 8.300 nan 0.000 0.517 7 P HA -0.063 nan 4.420 nan 0.000 0.269 7 P C -0.770 176.642 177.300 0.186 0.000 1.211 7 P CA -0.066 63.105 63.100 0.118 0.000 0.781 7 P CB 0.401 32.171 31.700 0.116 0.000 0.877 8 E N 0.577 120.860 120.200 0.138 0.000 2.392 8 E HA 0.228 4.562 4.350 -0.026 0.000 0.264 8 E C 1.062 177.750 176.600 0.146 0.000 1.024 8 E CA 0.724 57.207 56.400 0.138 0.000 0.903 8 E CB -0.193 29.564 29.700 0.095 0.000 0.963 8 E HN 0.738 nan 8.360 nan 0.000 0.432 9 G N 3.797 112.687 108.800 0.149 0.000 2.162 9 G HA2 -0.328 3.616 3.960 -0.026 0.000 0.260 9 G HA3 -0.328 3.616 3.960 -0.026 0.000 0.260 9 G C 0.072 175.037 174.900 0.108 0.000 0.976 9 G CA 0.171 45.342 45.100 0.118 0.000 0.655 9 G HN 0.572 nan 8.290 nan 0.000 0.533 10 F N 0.486 120.424 119.950 -0.022 0.000 2.608 10 F HA 0.449 4.961 4.527 -0.024 0.000 0.380 10 F C 0.639 176.280 175.800 -0.265 0.000 1.083 10 F CA -0.435 57.467 58.000 -0.164 0.000 1.266 10 F CB 0.483 39.359 39.000 -0.206 0.000 1.076 10 F HN 0.106 nan 8.300 nan 0.000 0.574 11 L N 7.831 128.551 121.223 -0.838 0.000 2.257 11 L HA 0.316 4.640 4.340 -0.026 0.000 0.290 11 L C -1.597 174.812 176.870 -0.767 0.000 1.044 11 L CA -0.385 54.121 54.840 -0.557 0.000 0.810 11 L CB 0.294 42.150 42.059 -0.338 0.000 1.193 11 L HN 0.558 nan 8.230 nan 0.000 0.425 12 W N 4.709 125.828 121.300 -0.302 0.000 2.349 12 W HA 0.703 5.352 4.660 -0.019 0.000 0.309 12 W C 0.557 176.890 176.519 -0.311 0.000 1.083 12 W CA -0.419 56.790 57.345 -0.225 0.000 1.224 12 W CB 1.811 31.165 29.460 -0.176 0.000 1.256 12 W HN 0.728 nan 8.180 nan 0.000 0.461 13 G N 1.105 109.771 108.800 -0.222 0.000 2.730 13 G HA2 0.748 4.692 3.960 -0.026 0.000 0.289 13 G HA3 0.748 4.692 3.960 -0.026 0.000 0.289 13 G C -1.204 173.809 174.900 0.188 0.000 1.341 13 G CA -0.933 43.944 45.100 -0.371 0.000 0.932 13 G HN 0.576 nan 8.290 nan 0.000 0.481 14 V N -3.054 117.076 119.914 0.360 0.000 2.960 14 V HA 0.973 5.077 4.120 -0.026 0.000 0.315 14 V C -0.039 176.353 176.094 0.497 0.000 1.087 14 V CA -0.913 61.606 62.300 0.365 0.000 0.982 14 V CB 1.352 33.314 31.823 0.231 0.000 1.039 14 V HN 1.677 nan 8.190 nan 0.000 0.437 15 A N 1.905 124.892 122.820 0.279 0.000 2.414 15 A HA 1.006 5.310 4.320 -0.026 0.000 0.306 15 A C -0.112 177.369 177.584 -0.172 0.000 1.054 15 A CA 0.014 52.163 52.037 0.187 0.000 0.724 15 A CB 1.852 21.070 19.000 0.364 0.000 1.267 15 A HN 1.809 nan 8.150 nan 0.000 0.418 16 T N -1.651 112.841 114.554 -0.104 0.000 2.804 16 T HA 0.905 5.239 4.350 -0.026 0.000 0.290 16 T C -0.398 174.302 174.700 0.001 0.000 1.099 16 T CA -0.210 61.715 62.100 -0.292 0.000 1.011 16 T CB 1.654 70.453 68.868 -0.114 0.000 1.291 16 T HN 2.144 nan 8.240 nan 0.000 0.523 17 A N 0.516 123.308 122.820 -0.047 0.000 2.449 17 A HA 0.716 5.020 4.320 -0.026 0.000 0.302 17 A C 1.191 178.756 177.584 -0.031 0.000 1.048 17 A CA -0.135 51.778 52.037 -0.208 0.000 0.708 17 A CB 1.402 19.905 19.000 -0.828 0.000 1.274 17 A HN 1.480 nan 8.150 nan 0.000 0.410 18 S N 1.306 117.077 115.700 0.118 0.000 2.369 18 S HA -0.326 4.129 4.470 -0.026 0.000 0.225 18 S C 1.673 176.385 174.600 0.187 0.000 1.043 18 S CA 2.300 60.656 58.200 0.260 0.000 1.074 18 S CB -0.931 62.510 63.200 0.403 0.000 0.962 18 S HN 1.056 nan 8.310 nan 0.000 0.433 19 Y N 2.567 122.918 120.300 0.084 0.000 2.421 19 Y HA 0.012 4.546 4.550 -0.026 0.000 0.292 19 Y C 2.612 178.412 175.900 -0.166 0.000 1.136 19 Y CA 1.467 59.577 58.100 0.016 0.000 1.255 19 Y CB -0.389 38.147 38.460 0.128 0.000 0.991 19 Y HN 0.399 nan 8.280 nan 0.000 0.552 20 Q N -0.480 119.188 119.800 -0.220 0.000 2.245 20 Q HA -0.030 4.294 4.340 -0.026 0.000 0.201 20 Q C 1.947 177.866 176.000 -0.134 0.000 0.955 20 Q CA 1.680 57.303 55.803 -0.300 0.000 0.870 20 Q CB 0.113 28.628 28.738 -0.372 0.000 0.945 20 Q HN 0.751 nan 8.270 nan 0.000 0.461 21 I N -4.078 116.439 120.570 -0.087 0.000 4.244 21 I HA 0.153 4.307 4.170 -0.026 0.000 0.318 21 I C 1.509 177.673 176.117 0.078 0.000 1.282 21 I CA 0.101 61.398 61.300 -0.004 0.000 1.276 21 I CB 0.212 38.167 38.000 -0.075 0.000 1.183 21 I HN -0.110 nan 8.210 nan 0.000 0.431 22 E N 2.367 122.609 120.200 0.069 0.000 2.028 22 E HA 0.200 4.535 4.350 -0.026 0.000 0.190 22 E C 1.339 177.980 176.600 0.069 0.000 0.984 22 E CA 0.909 57.413 56.400 0.174 0.000 0.800 22 E CB -0.221 29.594 29.700 0.192 0.000 0.758 22 E HN 0.628 nan 8.360 nan 0.000 0.448 23 G N 0.540 109.286 108.800 -0.090 0.000 2.804 23 G HA2 -0.316 3.628 3.960 -0.026 0.000 0.230 23 G HA3 -0.316 3.628 3.960 -0.026 0.000 0.230 23 G C 0.111 174.908 174.900 -0.171 0.000 1.386 23 G CA -0.198 44.830 45.100 -0.120 0.000 0.875 23 G HN 0.336 nan 8.290 nan 0.000 0.557 24 S N -0.610 114.990 115.700 -0.167 0.000 3.631 24 S HA -0.172 4.282 4.470 -0.026 0.000 0.366 24 S C -0.418 173.957 174.600 -0.374 0.000 0.993 24 S CA 1.414 59.437 58.200 -0.295 0.000 1.167 24 S CB -0.908 62.020 63.200 -0.454 0.000 0.909 24 S HN 1.027 nan 8.310 nan 0.000 0.478 25 P HA -0.045 nan 4.420 nan 0.000 0.220 25 P C 0.882 178.077 177.300 -0.174 0.000 1.148 25 P CA 0.983 64.024 63.100 -0.098 0.000 0.803 25 P CB -0.005 31.770 31.700 0.124 0.000 0.782 26 L N -2.034 119.063 121.223 -0.209 0.000 2.808 26 L HA 0.361 4.685 4.340 -0.026 0.000 0.246 26 L C 1.162 177.926 176.870 -0.176 0.000 1.153 26 L CA -0.574 54.148 54.840 -0.198 0.000 0.956 26 L CB -0.184 41.749 42.059 -0.210 0.000 1.270 26 L HN -0.192 nan 8.230 nan 0.000 0.528 27 A N 0.034 122.700 122.820 -0.257 0.000 2.445 27 A HA 0.145 4.449 4.320 -0.026 0.000 0.242 27 A C 0.533 178.037 177.584 -0.134 0.000 1.075 27 A CA 0.010 51.920 52.037 -0.212 0.000 0.777 27 A CB -0.001 18.799 19.000 -0.333 0.000 1.013 27 A HN 0.507 nan 8.150 nan 0.000 0.493 28 D N 0.266 120.651 120.400 -0.024 0.000 2.772 28 D HA -0.197 4.428 4.640 -0.026 0.000 0.233 28 D C 0.954 177.269 176.300 0.025 0.000 1.143 28 D CA 2.311 56.332 54.000 0.036 0.000 0.700 28 D CB -1.513 39.358 40.800 0.119 0.000 1.076 28 D HN 1.969 nan 8.370 nan 0.000 0.430 29 G N -1.392 107.406 108.800 -0.003 0.000 2.159 29 G HA2 -0.131 3.813 3.960 -0.026 0.000 0.256 29 G HA3 -0.131 3.813 3.960 -0.026 0.000 0.256 29 G C 0.515 175.418 174.900 0.004 0.000 0.977 29 G CA 0.652 45.755 45.100 0.005 0.000 0.652 29 G HN 1.239 nan 8.290 nan 0.000 0.531 30 A N 0.326 123.136 122.820 -0.017 0.000 2.511 30 A HA 0.640 4.945 4.320 -0.026 0.000 0.242 30 A C 1.256 178.818 177.584 -0.036 0.000 1.069 30 A CA 1.022 53.054 52.037 -0.009 0.000 0.763 30 A CB 0.360 19.335 19.000 -0.041 0.000 1.001 30 A HN 1.792 nan 8.150 nan 0.000 0.498 31 G N 1.304 110.097 108.800 -0.012 0.000 2.572 31 G HA2 0.468 4.412 3.960 -0.026 0.000 0.261 31 G HA3 0.468 4.412 3.960 -0.026 0.000 0.261 31 G C 0.258 175.125 174.900 -0.056 0.000 1.197 31 G CA -0.807 44.272 45.100 -0.035 0.000 0.870 31 G HN 0.762 nan 8.290 nan 0.000 0.548 32 M N 0.831 120.380 119.600 -0.085 0.000 2.245 32 M HA 0.196 4.661 4.480 -0.026 0.000 0.330 32 M C 0.988 177.315 176.300 0.044 0.000 1.098 32 M CA 0.036 55.265 55.300 -0.119 0.000 1.172 32 M CB 0.963 33.456 32.600 -0.180 0.000 1.467 32 M HN 0.640 nan 8.290 nan 0.000 0.454 33 S N 1.858 117.622 115.700 0.106 0.000 2.718 33 S HA 0.460 4.914 4.470 -0.026 0.000 0.300 33 S C 0.882 175.609 174.600 0.212 0.000 1.117 33 S CA -1.001 57.304 58.200 0.176 0.000 1.002 33 S CB 0.794 64.127 63.200 0.221 0.000 1.092 33 S HN 0.781 nan 8.310 nan 0.000 0.542 34 I N -2.846 117.852 120.570 0.213 0.000 2.614 34 I HA 0.066 4.221 4.170 -0.026 0.000 0.258 34 I C 1.606 177.734 176.117 0.020 0.000 1.189 34 I CA 0.825 62.220 61.300 0.159 0.000 1.462 34 I CB -0.373 37.664 38.000 0.061 0.000 1.092 34 I HN 0.634 nan 8.210 nan 0.000 0.442 35 W N 0.944 122.240 121.300 -0.007 0.000 2.518 35 W HA -0.041 4.604 4.660 -0.025 0.000 0.273 35 W C 2.651 179.117 176.519 -0.089 0.000 1.247 35 W CA 1.453 58.713 57.345 -0.141 0.000 1.288 35 W CB -0.323 28.825 29.460 -0.520 0.000 1.107 35 W HN 0.285 nan 8.180 nan 0.000 0.586 36 H N -0.089 119.035 119.070 0.090 0.000 2.293 36 H HA -0.191 4.349 4.556 -0.027 0.000 0.300 36 H C 2.448 177.915 175.328 0.231 0.000 1.082 36 H CA 3.136 59.347 56.048 0.272 0.000 1.308 36 H CB -0.360 29.506 29.762 0.172 0.000 1.375 36 H HN -0.010 nan 8.280 nan 0.000 0.495 37 T N -2.057 112.563 114.554 0.110 0.000 2.821 37 T HA -0.195 4.140 4.350 -0.026 0.000 0.267 37 T C 2.010 176.727 174.700 0.029 0.000 1.046 37 T CA 1.211 63.281 62.100 -0.051 0.000 1.139 37 T CB -0.873 67.808 68.868 -0.311 0.000 0.871 37 T HN 0.319 nan 8.240 nan 0.000 0.454 38 F N 3.228 123.114 119.950 -0.107 0.000 2.102 38 F HA -0.072 4.439 4.527 -0.027 0.000 0.298 38 F C 2.713 178.475 175.800 -0.064 0.000 1.105 38 F CA 1.740 59.633 58.000 -0.179 0.000 1.239 38 F CB -0.444 38.255 39.000 -0.501 0.000 0.991 38 F HN 0.346 nan 8.300 nan 0.000 0.474 39 S N -1.679 114.093 115.700 0.119 0.000 2.436 39 S HA -0.145 4.309 4.470 -0.026 0.000 0.228 39 S C 1.766 176.288 174.600 -0.130 0.000 1.014 39 S CA 0.873 59.137 58.200 0.106 0.000 0.950 39 S CB -0.927 62.501 63.200 0.380 0.000 0.784 39 S HN 0.518 nan 8.310 nan 0.000 0.504 40 H N 1.468 120.470 119.070 -0.112 0.000 2.547 40 H HA 0.198 4.738 4.556 -0.026 0.000 0.266 40 H C -0.137 175.106 175.328 -0.142 0.000 0.988 40 H CA 0.666 56.617 56.048 -0.161 0.000 1.147 40 H CB -0.067 29.525 29.762 -0.283 0.000 1.365 40 H HN 0.378 nan 8.280 nan 0.000 0.589 41 T N 3.600 118.096 114.554 -0.096 0.000 2.743 41 T HA 0.195 4.529 4.350 -0.026 0.000 0.293 41 T C -2.314 172.293 174.700 -0.155 0.000 0.945 41 T CA -1.386 60.634 62.100 -0.134 0.000 1.030 41 T CB 1.616 70.365 68.868 -0.198 0.000 0.912 41 T HN 0.072 nan 8.240 nan 0.000 0.483 42 P HA 0.260 nan 4.420 nan 0.000 0.264 42 P C 1.054 178.294 177.300 -0.101 0.000 1.193 42 P CA 0.729 63.780 63.100 -0.082 0.000 0.763 42 P CB 0.392 32.063 31.700 -0.049 0.000 0.810 43 G N 3.027 111.774 108.800 -0.088 0.000 2.213 43 G HA2 -0.250 3.694 3.960 -0.026 0.000 0.236 43 G HA3 -0.250 3.694 3.960 -0.026 0.000 0.236 43 G C 1.170 176.007 174.900 -0.105 0.000 0.991 43 G CA -0.062 44.993 45.100 -0.075 0.000 0.629 43 G HN 0.469 nan 8.290 nan 0.000 0.517 44 N N -0.256 118.318 118.700 -0.210 0.000 2.368 44 N HA 0.223 4.947 4.740 -0.026 0.000 0.176 44 N C 0.562 176.015 175.510 -0.094 0.000 1.021 44 N CA 1.319 54.162 53.050 -0.344 0.000 0.888 44 N CB 0.480 38.340 38.487 -1.046 0.000 0.995 44 N HN 0.418 nan 8.380 nan 0.000 0.437 45 V N 1.123 121.032 119.914 -0.008 0.000 2.656 45 V HA 0.223 4.327 4.120 -0.026 0.000 0.307 45 V C 0.278 176.418 176.094 0.077 0.000 1.051 45 V CA -1.250 61.132 62.300 0.136 0.000 0.893 45 V CB 2.633 34.633 31.823 0.294 0.000 0.999 45 V HN -0.063 nan 8.190 nan 0.000 0.426 46 K N 3.364 123.804 120.400 0.067 0.000 2.550 46 K HA -0.033 4.271 4.320 -0.026 0.000 0.280 46 K C 0.748 177.372 176.600 0.041 0.000 0.987 46 K CA 0.648 56.958 56.287 0.038 0.000 1.048 46 K CB 0.015 32.526 32.500 0.019 0.000 0.879 46 K HN 0.815 nan 8.250 nan 0.000 0.491 47 N N 1.567 120.287 118.700 0.033 0.000 2.732 47 N HA -0.217 4.507 4.740 -0.026 0.000 0.250 47 N C 0.522 176.056 175.510 0.040 0.000 1.097 47 N CA 1.356 54.428 53.050 0.037 0.000 0.812 47 N CB -1.588 36.928 38.487 0.048 0.000 1.148 47 N HN 0.990 nan 8.380 nan 0.000 0.572 48 G N -0.408 108.413 108.800 0.035 0.000 2.179 48 G HA2 -0.318 3.626 3.960 -0.026 0.000 0.257 48 G HA3 -0.318 3.626 3.960 -0.026 0.000 0.257 48 G C -0.280 174.648 174.900 0.047 0.000 1.010 48 G CA 0.540 45.652 45.100 0.020 0.000 0.736 48 G HN 0.519 nan 8.290 nan 0.000 0.513 49 D N 0.580 121.056 120.400 0.126 0.000 2.382 49 D HA 0.535 5.159 4.640 -0.026 0.000 0.240 49 D C 1.157 177.610 176.300 0.254 0.000 1.146 49 D CA 1.273 55.412 54.000 0.232 0.000 0.897 49 D CB 1.207 42.179 40.800 0.287 0.000 1.197 49 D HN 0.583 nan 8.370 nan 0.000 0.432 50 T N -2.865 111.754 114.554 0.108 0.000 2.838 50 T HA 0.611 4.945 4.350 -0.026 0.000 0.292 50 T C 0.734 175.140 174.700 -0.490 0.000 1.113 50 T CA -0.928 61.055 62.100 -0.195 0.000 1.008 50 T CB 1.540 70.187 68.868 -0.368 0.000 1.259 50 T HN 0.176 nan 8.240 nan 0.000 0.520 51 G N -0.266 108.110 108.800 -0.707 0.000 3.518 51 G HA2 0.221 4.165 3.960 -0.026 0.000 0.273 51 G HA3 0.221 4.165 3.960 -0.026 0.000 0.273 51 G C 0.416 175.058 174.900 -0.430 0.000 1.199 51 G CA -0.261 44.270 45.100 -0.947 0.000 0.899 51 G HN 0.713 nan 8.290 nan 0.000 0.533 52 D N 0.134 120.453 120.400 -0.135 0.000 2.149 52 D HA -0.098 4.526 4.640 -0.026 0.000 0.198 52 D C 2.336 178.601 176.300 -0.057 0.000 0.990 52 D CA 0.941 54.942 54.000 0.002 0.000 0.839 52 D CB 0.414 41.263 40.800 0.082 0.000 0.948 52 D HN 0.283 nan 8.370 nan 0.000 0.460 53 V N -0.717 119.146 119.914 -0.085 0.000 2.948 53 V HA 0.369 4.473 4.120 -0.026 0.000 0.234 53 V C 1.307 177.359 176.094 -0.071 0.000 1.205 53 V CA 0.639 62.896 62.300 -0.072 0.000 1.234 53 V CB -0.115 31.660 31.823 -0.080 0.000 1.020 53 V HN 0.302 nan 8.190 nan 0.000 0.491 54 A N 0.216 122.975 122.820 -0.101 0.000 5.308 54 A HA -0.381 3.923 4.320 -0.026 0.000 0.321 54 A C 1.445 179.066 177.584 0.062 0.000 1.849 54 A CA 1.920 53.961 52.037 0.007 0.000 0.713 54 A CB -2.065 16.945 19.000 0.016 0.000 1.360 54 A HN 0.698 nan 8.150 nan 0.000 0.384 55 C N 0.053 119.445 119.300 0.153 0.000 2.697 55 C HA 0.456 4.900 4.460 -0.026 0.000 0.267 55 C C 1.011 176.082 174.990 0.133 0.000 1.278 55 C CA 0.970 60.089 59.018 0.169 0.000 1.708 55 C CB -1.053 26.777 27.740 0.151 0.000 1.860 55 C HN 1.103 nan 8.230 nan 0.000 0.589 56 D N 0.488 120.959 120.400 0.119 0.000 2.751 56 D HA -0.274 4.351 4.640 -0.026 0.000 0.233 56 D C 0.632 177.048 176.300 0.193 0.000 1.149 56 D CA 1.000 55.077 54.000 0.127 0.000 0.682 56 D CB -1.613 39.233 40.800 0.077 0.000 1.068 56 D HN 0.766 nan 8.370 nan 0.000 0.429 57 H N -1.462 117.701 119.070 0.155 0.000 2.521 57 H HA -0.101 4.439 4.556 -0.027 0.000 0.286 57 H C 1.666 177.228 175.328 0.391 0.000 1.034 57 H CA 1.682 57.869 56.048 0.232 0.000 1.278 57 H CB -0.127 29.766 29.762 0.218 0.000 1.386 57 H HN 0.445 nan 8.280 nan 0.000 0.567 58 Y N 0.473 120.892 120.300 0.199 0.000 2.315 58 Y HA -0.198 4.337 4.550 -0.026 0.000 0.288 58 Y C 1.557 177.576 175.900 0.197 0.000 1.154 58 Y CA 1.724 59.827 58.100 0.005 0.000 1.229 58 Y CB -0.037 38.288 38.460 -0.226 0.000 0.980 58 Y HN 0.355 nan 8.280 nan 0.000 0.540 59 N N -0.558 118.259 118.700 0.195 0.000 2.454 59 N HA 0.058 4.782 4.740 -0.026 0.000 0.177 59 N C 0.788 176.302 175.510 0.006 0.000 1.049 59 N CA 0.588 53.705 53.050 0.113 0.000 0.887 59 N CB 0.046 38.581 38.487 0.081 0.000 1.095 59 N HN 0.317 nan 8.380 nan 0.000 0.446 60 R N 1.188 121.668 120.500 -0.034 0.000 2.609 60 R HA 0.143 4.467 4.340 -0.026 0.000 0.326 60 R C 1.380 177.495 176.300 -0.308 0.000 1.090 60 R CA -0.326 55.663 56.100 -0.186 0.000 1.072 60 R CB -0.142 30.111 30.300 -0.078 0.000 1.330 60 R HN 0.353 nan 8.270 nan 0.000 0.572 61 W N 1.036 122.085 121.300 -0.419 0.000 2.338 61 W HA -0.131 4.512 4.660 -0.027 0.000 0.304 61 W C 0.921 177.245 176.519 -0.325 0.000 1.212 61 W CA 0.547 57.475 57.345 -0.695 0.000 1.264 61 W CB -0.666 28.374 29.460 -0.699 0.000 1.142 61 W HN -0.044 nan 8.180 nan 0.000 0.512 62 K N 1.153 120.937 120.400 -1.026 0.000 1.991 62 K HA -0.250 4.054 4.320 -0.026 0.000 0.212 62 K C 2.084 178.445 176.600 -0.398 0.000 1.049 62 K CA 2.192 57.981 56.287 -0.830 0.000 0.932 62 K CB -0.749 31.101 32.500 -1.084 0.000 0.717 62 K HN 0.277 nan 8.250 nan 0.000 0.441 63 E N 0.882 120.874 120.200 -0.347 0.000 2.065 63 E HA -0.249 4.085 4.350 -0.026 0.000 0.201 63 E C 1.440 177.953 176.600 -0.145 0.000 1.016 63 E CA 1.943 58.220 56.400 -0.205 0.000 0.818 63 E CB -0.017 29.582 29.700 -0.169 0.000 0.749 63 E HN 0.197 nan 8.360 nan 0.000 0.453 64 D N 0.411 120.741 120.400 -0.116 0.000 2.123 64 D HA -0.171 4.454 4.640 -0.026 0.000 0.196 64 D C 2.104 178.336 176.300 -0.114 0.000 0.992 64 D CA 1.235 55.201 54.000 -0.056 0.000 0.833 64 D CB -0.270 40.597 40.800 0.111 0.000 0.954 64 D HN 0.361 nan 8.370 nan 0.000 0.455 65 I N 0.923 121.422 120.570 -0.118 0.000 2.315 65 I HA -0.198 3.956 4.170 -0.026 0.000 0.248 65 I C 2.168 178.218 176.117 -0.112 0.000 1.117 65 I CA 0.922 62.136 61.300 -0.144 0.000 1.404 65 I CB -0.173 37.785 38.000 -0.070 0.000 1.071 65 I HN -0.031 nan 8.210 nan 0.000 0.419 66 E N 0.928 121.062 120.200 -0.110 0.000 2.160 66 E HA -0.211 4.123 4.350 -0.026 0.000 0.195 66 E C 2.244 178.800 176.600 -0.074 0.000 0.991 66 E CA 1.223 57.569 56.400 -0.089 0.000 0.810 66 E CB -0.077 29.562 29.700 -0.102 0.000 0.742 66 E HN 0.520 nan 8.360 nan 0.000 0.466 67 I N 0.839 121.359 120.570 -0.083 0.000 2.315 67 I HA -0.259 3.895 4.170 -0.026 0.000 0.248 67 I C 2.284 178.363 176.117 -0.064 0.000 1.117 67 I CA 0.976 62.234 61.300 -0.070 0.000 1.404 67 I CB -0.271 37.682 38.000 -0.078 0.000 1.071 67 I HN 0.116 nan 8.210 nan 0.000 0.419 68 I N 0.538 121.055 120.570 -0.087 0.000 2.179 68 I HA -0.300 3.854 4.170 -0.026 0.000 0.242 68 I C 2.655 178.752 176.117 -0.034 0.000 1.088 68 I CA 1.507 62.767 61.300 -0.067 0.000 1.357 68 I CB -0.479 37.446 38.000 -0.126 0.000 1.051 68 I HN 0.291 nan 8.210 nan 0.000 0.409 69 E N 1.632 121.808 120.200 -0.041 0.000 2.017 69 E HA -0.298 4.036 4.350 -0.026 0.000 0.193 69 E C 2.473 179.061 176.600 -0.019 0.000 0.997 69 E CA 2.138 58.524 56.400 -0.023 0.000 0.804 69 E CB -0.059 29.626 29.700 -0.026 0.000 0.757 69 E HN 0.409 nan 8.360 nan 0.000 0.448 70 K N 0.814 121.201 120.400 -0.022 0.000 2.286 70 K HA -0.110 4.194 4.320 -0.026 0.000 0.203 70 K C 1.930 178.530 176.600 0.001 0.000 1.045 70 K CA 1.522 57.803 56.287 -0.009 0.000 0.935 70 K CB -0.742 31.755 32.500 -0.005 0.000 0.737 70 K HN 0.212 nan 8.250 nan 0.000 0.460 71 L N -1.286 119.931 121.223 -0.010 0.000 2.567 71 L HA 0.199 4.523 4.340 -0.026 0.000 0.225 71 L C 1.891 178.741 176.870 -0.034 0.000 1.119 71 L CA 0.553 55.388 54.840 -0.009 0.000 0.871 71 L CB 0.089 42.148 42.059 -0.000 0.000 1.036 71 L HN 0.588 nan 8.230 nan 0.000 0.459 72 G N 0.440 109.222 108.800 -0.030 0.000 2.168 72 G HA2 -0.277 3.667 3.960 -0.026 0.000 0.263 72 G HA3 -0.277 3.667 3.960 -0.026 0.000 0.263 72 G C 0.407 175.281 174.900 -0.043 0.000 0.977 72 G CA 0.283 45.358 45.100 -0.041 0.000 0.659 72 G HN 0.138 nan 8.290 nan 0.000 0.533 73 V N 0.371 120.273 119.914 -0.019 0.000 2.673 73 V HA 0.229 4.333 4.120 -0.026 0.000 0.303 73 V C 1.593 177.715 176.094 0.047 0.000 1.046 73 V CA 1.200 63.512 62.300 0.020 0.000 1.126 73 V CB 1.288 33.178 31.823 0.113 0.000 0.934 73 V HN 0.277 nan 8.190 nan 0.000 0.487 74 K N 2.195 122.630 120.400 0.058 0.000 2.352 74 K HA 0.487 4.792 4.320 -0.026 0.000 0.194 74 K C 0.380 177.027 176.600 0.079 0.000 1.038 74 K CA 0.600 56.925 56.287 0.064 0.000 1.023 74 K CB 1.135 33.675 32.500 0.066 0.000 0.840 74 K HN 0.906 nan 8.250 nan 0.000 0.519 75 A N 0.299 123.151 122.820 0.054 0.000 2.413 75 A HA 0.765 5.069 4.320 -0.026 0.000 0.307 75 A C -1.713 176.073 177.584 0.337 0.000 1.087 75 A CA -0.622 51.496 52.037 0.136 0.000 0.750 75 A CB 1.105 20.059 19.000 -0.078 0.000 1.296 75 A HN 0.295 nan 8.150 nan 0.000 0.423 76 Y N 1.459 121.948 120.300 0.314 0.000 2.326 76 Y HA 0.556 5.090 4.550 -0.027 0.000 0.329 76 Y C -0.020 176.140 175.900 0.433 0.000 0.973 76 Y CA -1.047 57.267 58.100 0.356 0.000 1.162 76 Y CB 1.256 39.872 38.460 0.259 0.000 1.147 76 Y HN 0.752 nan 8.280 nan 0.000 0.456 77 R N 7.459 128.058 120.500 0.164 0.000 2.202 77 R HA 0.495 4.820 4.340 -0.026 0.000 0.334 77 R C -1.654 174.419 176.300 -0.378 0.000 1.036 77 R CA -0.252 55.712 56.100 -0.226 0.000 0.878 77 R CB 0.106 30.087 30.300 -0.533 0.000 1.067 77 R HN 0.575 nan 8.270 nan 0.000 0.457 78 F N 0.979 120.588 119.950 -0.569 0.000 2.629 78 F HA 0.616 5.126 4.527 -0.027 0.000 0.316 78 F C -0.966 174.701 175.800 -0.223 0.000 1.081 78 F CA -1.153 56.538 58.000 -0.514 0.000 0.954 78 F CB 1.419 39.963 39.000 -0.759 0.000 1.337 78 F HN 0.377 nan 8.300 nan 0.000 0.474 79 S N 1.655 117.366 115.700 0.018 0.000 2.593 79 S HA 0.770 5.224 4.470 -0.026 0.000 0.297 79 S C -0.867 173.783 174.600 0.084 0.000 1.112 79 S CA -0.715 57.484 58.200 -0.003 0.000 1.043 79 S CB 1.390 64.661 63.200 0.117 0.000 1.054 79 S HN 0.727 nan 8.310 nan 0.000 0.516 80 I N 2.284 122.824 120.570 -0.051 0.000 2.353 80 I HA 0.264 4.418 4.170 -0.026 0.000 0.293 80 I C 0.498 176.749 176.117 0.224 0.000 0.992 80 I CA -0.421 60.745 61.300 -0.223 0.000 1.268 80 I CB 1.847 39.624 38.000 -0.372 0.000 1.387 80 I HN 0.777 nan 8.210 nan 0.000 0.478 81 S N 6.799 122.730 115.700 0.386 0.000 2.414 81 S HA -0.021 4.433 4.470 -0.026 0.000 0.290 81 S C 0.947 175.838 174.600 0.485 0.000 1.160 81 S CA -0.372 58.118 58.200 0.483 0.000 1.069 81 S CB 0.065 63.573 63.200 0.514 0.000 1.012 81 S HN 0.692 nan 8.310 nan 0.000 0.510 82 W N 7.408 128.821 121.300 0.188 0.000 2.290 82 W HA -0.101 4.543 4.660 -0.026 0.000 0.323 82 W C -1.307 175.182 176.519 -0.050 0.000 1.260 82 W CA 1.659 58.891 57.345 -0.190 0.000 1.266 82 W CB -1.729 27.483 29.460 -0.413 0.000 1.149 82 W HN 0.622 nan 8.180 nan 0.000 0.482 83 P HA -0.081 nan 4.420 nan 0.000 0.237 83 P C 1.345 178.751 177.300 0.176 0.000 1.178 83 P CA 1.276 64.459 63.100 0.137 0.000 0.766 83 P CB -0.289 31.445 31.700 0.056 0.000 0.876 84 R N -0.590 120.070 120.500 0.267 0.000 2.115 84 R HA 0.024 4.348 4.340 -0.026 0.000 0.226 84 R C 1.967 178.452 176.300 0.309 0.000 1.100 84 R CA 0.878 57.144 56.100 0.276 0.000 0.980 84 R CB -0.292 30.244 30.300 0.392 0.000 0.875 84 R HN 0.209 nan 8.270 nan 0.000 0.445 85 I N 0.215 121.005 120.570 0.366 0.000 2.429 85 I HA 0.003 4.157 4.170 -0.026 0.000 0.247 85 I C 0.826 177.101 176.117 0.264 0.000 1.099 85 I CA 0.955 62.467 61.300 0.354 0.000 1.422 85 I CB -0.255 38.012 38.000 0.444 0.000 1.112 85 I HN 0.014 nan 8.210 nan 0.000 0.430 86 L N 1.604 122.991 121.223 0.274 0.000 2.454 86 L HA 0.281 4.605 4.340 -0.026 0.000 0.258 86 L C -1.824 175.112 176.870 0.110 0.000 1.025 86 L CA -1.096 53.865 54.840 0.201 0.000 0.901 86 L CB 1.887 44.118 42.059 0.286 0.000 1.210 86 L HN -0.138 nan 8.230 nan 0.000 0.457 87 P HA -0.146 nan 4.420 nan 0.000 0.220 87 P C 0.592 177.861 177.300 -0.051 0.000 1.148 87 P CA 1.110 64.218 63.100 0.014 0.000 0.803 87 P CB 0.275 31.985 31.700 0.017 0.000 0.782 88 E N -1.306 118.855 120.200 -0.066 0.000 2.444 88 E HA 0.194 4.528 4.350 -0.026 0.000 0.191 88 E C 1.525 177.982 176.600 -0.237 0.000 1.041 88 E CA 0.606 56.925 56.400 -0.136 0.000 0.883 88 E CB -0.446 29.188 29.700 -0.110 0.000 1.024 88 E HN 0.207 nan 8.360 nan 0.000 0.470 89 G N 1.999 110.654 108.800 -0.241 0.000 2.609 89 G HA2 -0.356 3.588 3.960 -0.026 0.000 0.235 89 G HA3 -0.356 3.588 3.960 -0.026 0.000 0.235 89 G C 0.742 175.643 174.900 0.001 0.000 1.177 89 G CA 1.032 45.916 45.100 -0.360 0.000 0.707 89 G HN 0.556 nan 8.290 nan 0.000 0.513 90 T N -2.964 111.541 114.554 -0.080 0.000 2.887 90 T HA 0.840 5.175 4.350 -0.026 0.000 0.292 90 T C 1.168 175.877 174.700 0.015 0.000 1.087 90 T CA 0.842 62.958 62.100 0.026 0.000 1.009 90 T CB 1.979 70.828 68.868 -0.032 0.000 1.203 90 T HN 2.353 nan 8.240 nan 0.000 0.518 91 G N 1.488 110.314 108.800 0.044 0.000 2.742 91 G HA2 -0.211 3.733 3.960 -0.026 0.000 0.255 91 G HA3 -0.211 3.733 3.960 -0.026 0.000 0.255 91 G C -0.082 174.841 174.900 0.037 0.000 1.322 91 G CA -0.113 45.003 45.100 0.028 0.000 0.967 91 G HN 0.963 nan 8.290 nan 0.000 0.556 92 R N 0.748 121.265 120.500 0.028 0.000 2.458 92 R HA 0.381 4.705 4.340 -0.026 0.000 0.303 92 R C 0.224 176.558 176.300 0.056 0.000 1.013 92 R CA 0.003 56.124 56.100 0.035 0.000 1.026 92 R CB 0.055 30.369 30.300 0.024 0.000 0.948 92 R HN 0.408 nan 8.270 nan 0.000 0.417 93 V N 4.854 124.804 119.914 0.060 0.000 2.530 93 V HA 0.007 4.112 4.120 -0.026 0.000 0.282 93 V C 0.384 176.529 176.094 0.086 0.000 1.048 93 V CA -0.449 61.900 62.300 0.081 0.000 0.997 93 V CB 1.201 33.062 31.823 0.063 0.000 0.987 93 V HN 0.708 nan 8.190 nan 0.000 0.477 94 N N 3.399 122.170 118.700 0.117 0.000 2.437 94 N HA 0.141 4.866 4.740 -0.026 0.000 0.243 94 N C 0.733 176.324 175.510 0.136 0.000 1.041 94 N CA -0.238 52.882 53.050 0.117 0.000 0.940 94 N CB 1.450 40.015 38.487 0.130 0.000 1.133 94 N HN 0.644 nan 8.380 nan 0.000 0.506 95 Q N 3.801 123.666 119.800 0.107 0.000 2.124 95 Q HA -0.097 4.227 4.340 -0.026 0.000 0.202 95 Q C 0.870 176.952 176.000 0.136 0.000 0.977 95 Q CA 1.866 57.734 55.803 0.108 0.000 0.850 95 Q CB 0.111 28.895 28.738 0.078 0.000 0.901 95 Q HN 0.637 nan 8.270 nan 0.000 0.429 96 K N -1.105 119.373 120.400 0.130 0.000 2.209 96 K HA -0.041 4.264 4.320 -0.026 0.000 0.204 96 K C 1.890 178.611 176.600 0.201 0.000 1.048 96 K CA 0.945 57.317 56.287 0.142 0.000 0.940 96 K CB -0.230 32.342 32.500 0.119 0.000 0.729 96 K HN 0.389 nan 8.250 nan 0.000 0.451 97 G N 1.290 110.235 108.800 0.243 0.000 2.408 97 G HA2 -0.159 3.785 3.960 -0.026 0.000 0.215 97 G HA3 -0.159 3.785 3.960 -0.026 0.000 0.215 97 G C 1.476 176.663 174.900 0.479 0.000 1.156 97 G CA 0.164 45.477 45.100 0.356 0.000 0.793 97 G HN 0.058 nan 8.290 nan 0.000 0.535 98 L N 0.677 122.145 121.223 0.408 0.000 2.012 98 L HA -0.115 4.209 4.340 -0.026 0.000 0.210 98 L C 2.577 179.683 176.870 0.393 0.000 1.073 98 L CA 1.389 56.513 54.840 0.474 0.000 0.748 98 L CB -0.426 41.785 42.059 0.253 0.000 0.891 98 L HN 0.103 nan 8.230 nan 0.000 0.431 99 D N -0.232 120.306 120.400 0.230 0.000 2.092 99 D HA -0.241 4.383 4.640 -0.026 0.000 0.193 99 D C 1.883 178.186 176.300 0.005 0.000 0.994 99 D CA 1.294 55.363 54.000 0.114 0.000 0.828 99 D CB -0.391 40.458 40.800 0.083 0.000 0.963 99 D HN 0.205 nan 8.370 nan 0.000 0.450 100 F N 0.623 120.475 119.950 -0.164 0.000 2.091 100 F HA -0.288 4.223 4.527 -0.026 0.000 0.299 100 F C 2.041 177.500 175.800 -0.568 0.000 1.103 100 F CA 1.466 59.183 58.000 -0.472 0.000 1.228 100 F CB -0.554 38.147 39.000 -0.497 0.000 0.984 100 F HN -0.034 nan 8.300 nan 0.000 0.477 101 Y N 0.048 120.214 120.300 -0.222 0.000 2.337 101 Y HA -0.091 4.443 4.550 -0.027 0.000 0.293 101 Y C 2.459 178.105 175.900 -0.424 0.000 1.123 101 Y CA 1.162 59.002 58.100 -0.434 0.000 1.201 101 Y CB -1.099 37.181 38.460 -0.300 0.000 1.011 101 Y HN 0.075 nan 8.280 nan 0.000 0.545 102 N N 0.419 119.104 118.700 -0.025 0.000 2.120 102 N HA -0.146 4.578 4.740 -0.026 0.000 0.188 102 N C 1.826 177.265 175.510 -0.119 0.000 1.024 102 N CA 1.157 54.233 53.050 0.043 0.000 0.852 102 N CB -0.240 38.377 38.487 0.216 0.000 1.003 102 N HN 0.365 nan 8.380 nan 0.000 0.424 103 R N 0.346 120.674 120.500 -0.288 0.000 2.096 103 R HA 0.008 4.332 4.340 -0.026 0.000 0.235 103 R C 2.244 178.259 176.300 -0.474 0.000 1.127 103 R CA 0.781 56.642 56.100 -0.398 0.000 0.968 103 R CB -0.241 29.653 30.300 -0.676 0.000 0.861 103 R HN 0.252 nan 8.270 nan 0.000 0.440 104 I N 0.451 120.619 120.570 -0.671 0.000 2.252 104 I HA -0.267 3.887 4.170 -0.026 0.000 0.245 104 I C 2.182 178.166 176.117 -0.220 0.000 1.102 104 I CA 1.264 62.268 61.300 -0.494 0.000 1.385 104 I CB -0.102 37.476 38.000 -0.703 0.000 1.064 104 I HN 0.104 nan 8.210 nan 0.000 0.414 105 I N 0.535 121.003 120.570 -0.170 0.000 2.179 105 I HA -0.326 3.828 4.170 -0.026 0.000 0.242 105 I C 2.087 178.215 176.117 0.018 0.000 1.088 105 I CA 1.429 62.716 61.300 -0.023 0.000 1.357 105 I CB -0.479 37.517 38.000 -0.006 0.000 1.051 105 I HN 0.235 nan 8.210 nan 0.000 0.409 106 D N 0.403 120.807 120.400 0.006 0.000 2.104 106 D HA -0.156 4.468 4.640 -0.026 0.000 0.194 106 D C 2.223 178.554 176.300 0.051 0.000 0.994 106 D CA 1.801 55.823 54.000 0.038 0.000 0.830 106 D CB -0.530 40.292 40.800 0.037 0.000 0.959 106 D HN 0.293 nan 8.370 nan 0.000 0.452 107 T N 1.554 116.144 114.554 0.059 0.000 2.652 107 T HA -0.112 4.223 4.350 -0.026 0.000 0.267 107 T C 2.302 177.041 174.700 0.065 0.000 1.039 107 T CA 0.683 62.836 62.100 0.089 0.000 1.153 107 T CB -0.484 68.495 68.868 0.184 0.000 0.863 107 T HN 0.113 nan 8.240 nan 0.000 0.428 108 L N 0.342 121.603 121.223 0.064 0.000 2.021 108 L HA -0.145 4.179 4.340 -0.026 0.000 0.215 108 L C 2.435 179.355 176.870 0.083 0.000 1.074 108 L CA 0.961 55.851 54.840 0.083 0.000 0.760 108 L CB -0.635 41.502 42.059 0.131 0.000 0.889 108 L HN 0.221 nan 8.230 nan 0.000 0.433 109 L N -0.598 120.671 121.223 0.077 0.000 2.156 109 L HA -0.126 4.198 4.340 -0.026 0.000 0.208 109 L C 2.469 179.374 176.870 0.059 0.000 1.095 109 L CA 1.444 56.328 54.840 0.072 0.000 0.770 109 L CB -1.072 41.030 42.059 0.071 0.000 0.914 109 L HN 0.297 nan 8.230 nan 0.000 0.439 110 E N 0.020 120.252 120.200 0.053 0.000 2.085 110 E HA -0.219 4.115 4.350 -0.026 0.000 0.194 110 E C 1.252 177.874 176.600 0.037 0.000 0.994 110 E CA 1.164 57.590 56.400 0.043 0.000 0.801 110 E CB 0.150 29.876 29.700 0.042 0.000 0.743 110 E HN 0.428 nan 8.360 nan 0.000 0.453 111 K N -0.835 119.588 120.400 0.039 0.000 2.410 111 K HA 0.145 4.449 4.320 -0.026 0.000 0.200 111 K C 0.607 177.230 176.600 0.038 0.000 1.023 111 K CA 0.421 56.726 56.287 0.030 0.000 1.149 111 K CB 0.974 33.486 32.500 0.020 0.000 0.859 111 K HN 0.192 nan 8.250 nan 0.000 0.514 112 G N 2.245 111.074 108.800 0.048 0.000 2.249 112 G HA2 -0.270 3.674 3.960 -0.026 0.000 0.273 112 G HA3 -0.270 3.674 3.960 -0.026 0.000 0.273 112 G C -0.034 174.908 174.900 0.069 0.000 1.036 112 G CA 0.050 45.183 45.100 0.055 0.000 0.824 112 G HN 0.320 nan 8.290 nan 0.000 0.504 113 I N 1.219 121.840 120.570 0.085 0.000 2.321 113 I HA 0.282 4.437 4.170 -0.026 0.000 0.291 113 I C 0.640 176.852 176.117 0.158 0.000 0.998 113 I CA -0.619 60.751 61.300 0.117 0.000 1.227 113 I CB 1.607 39.679 38.000 0.120 0.000 1.368 113 I HN 0.000 nan 8.210 nan 0.000 0.466 114 T N 8.108 122.769 114.554 0.179 0.000 2.779 114 T HA 0.204 4.538 4.350 -0.026 0.000 0.296 114 T C -2.338 172.553 174.700 0.318 0.000 0.938 114 T CA -1.013 61.218 62.100 0.218 0.000 1.119 114 T CB 0.223 69.233 68.868 0.238 0.000 0.891 114 T HN 0.352 nan 8.240 nan 0.000 0.526 115 P HA 0.321 nan 4.420 nan 0.000 0.281 115 P C -1.000 176.380 177.300 0.133 0.000 1.252 115 P CA -0.467 62.792 63.100 0.265 0.000 0.778 115 P CB 0.363 32.190 31.700 0.211 0.000 0.895 116 F N 2.347 122.180 119.950 -0.195 0.000 2.388 116 F HA 0.259 4.771 4.527 -0.025 0.000 0.358 116 F C 0.460 175.856 175.800 -0.674 0.000 1.122 116 F CA -1.021 56.733 58.000 -0.411 0.000 1.056 116 F CB 1.593 40.344 39.000 -0.415 0.000 1.155 116 F HN -0.007 nan 8.300 nan 0.000 0.461 117 V N 3.318 122.779 119.914 -0.754 0.000 2.370 117 V HA 0.224 4.328 4.120 -0.026 0.000 0.279 117 V C 0.017 175.856 176.094 -0.426 0.000 1.029 117 V CA -0.547 61.203 62.300 -0.917 0.000 0.870 117 V CB 1.587 32.691 31.823 -1.197 0.000 0.984 117 V HN 0.671 nan 8.190 nan 0.000 0.451 118 T N 6.908 121.269 114.554 -0.322 0.000 2.723 118 T HA 0.372 4.706 4.350 -0.026 0.000 0.297 118 T C 1.444 176.171 174.700 0.046 0.000 0.925 118 T CA -0.137 61.929 62.100 -0.057 0.000 1.030 118 T CB 0.680 69.567 68.868 0.032 0.000 0.905 118 T HN 0.416 nan 8.240 nan 0.000 0.502 119 I N 1.695 122.362 120.570 0.162 0.000 2.179 119 I HA -0.108 4.047 4.170 -0.026 0.000 0.242 119 I C 0.517 176.934 176.117 0.500 0.000 1.088 119 I CA 1.348 62.764 61.300 0.194 0.000 1.357 119 I CB 0.030 38.052 38.000 0.037 0.000 1.051 119 I HN 0.553 nan 8.210 nan 0.000 0.409 120 Y N 0.083 120.644 120.300 0.436 0.000 2.363 120 Y HA 0.341 4.875 4.550 -0.026 0.000 0.325 120 Y C -0.290 175.853 175.900 0.405 0.000 0.984 120 Y CA -0.915 57.523 58.100 0.563 0.000 1.248 120 Y CB 0.601 39.496 38.460 0.725 0.000 1.116 120 Y HN 0.034 nan 8.280 nan 0.000 0.470 121 H N 6.020 125.008 119.070 -0.136 0.000 2.534 121 H HA 0.210 4.750 4.556 -0.027 0.000 0.250 121 H C -0.785 174.377 175.328 -0.275 0.000 1.256 121 H CA -0.107 55.787 56.048 -0.257 0.000 1.000 121 H CB 0.053 29.725 29.762 -0.149 0.000 1.801 121 H HN 0.851 nan 8.280 nan 0.000 0.569 122 W N -0.211 120.551 121.300 -0.897 0.000 0.996 122 W HA -0.212 4.432 4.660 -0.025 0.000 0.232 122 W C -0.300 176.211 176.519 -0.014 0.000 0.967 122 W CA 0.642 57.675 57.345 -0.521 0.000 0.369 122 W CB -1.968 27.257 29.460 -0.392 0.000 1.970 122 W HN 0.555 nan 8.180 nan 0.000 1.126 123 D N 1.532 122.086 120.400 0.257 0.000 2.741 123 D HA 0.388 5.012 4.640 -0.026 0.000 0.233 123 D C 0.326 176.895 176.300 0.448 0.000 1.160 123 D CA -0.247 54.004 54.000 0.418 0.000 1.003 123 D CB -0.420 40.627 40.800 0.411 0.000 1.064 123 D HN 0.102 nan 8.370 nan 0.000 0.503 124 L N 1.190 122.730 121.223 0.529 0.000 2.490 124 L HA 0.220 4.544 4.340 -0.026 0.000 0.274 124 L C -2.320 174.556 176.870 0.010 0.000 1.201 124 L CA -1.245 53.794 54.840 0.332 0.000 0.869 124 L CB 0.277 42.488 42.059 0.253 0.000 1.123 124 L HN 0.010 nan 8.230 nan 0.000 0.484 125 P HA -0.062 nan 4.420 nan 0.000 0.263 125 P C 0.159 177.342 177.300 -0.195 0.000 1.195 125 P CA 0.255 63.173 63.100 -0.304 0.000 0.762 125 P CB 0.207 31.529 31.700 -0.629 0.000 0.799 126 F N 5.211 125.057 119.950 -0.173 0.000 2.147 126 F HA -0.309 4.202 4.527 -0.027 0.000 0.301 126 F C 2.119 177.802 175.800 -0.194 0.000 1.084 126 F CA 2.190 60.107 58.000 -0.139 0.000 1.268 126 F CB -0.757 38.199 39.000 -0.074 0.000 1.009 126 F HN 0.371 nan 8.300 nan 0.000 0.486 127 A N 0.237 122.914 122.820 -0.238 0.000 1.948 127 A HA -0.189 4.115 4.320 -0.026 0.000 0.220 127 A C 2.296 179.574 177.584 -0.511 0.000 1.177 127 A CA 2.022 53.847 52.037 -0.352 0.000 0.636 127 A CB -1.102 17.732 19.000 -0.277 0.000 0.815 127 A HN 0.511 nan 8.150 nan 0.000 0.449 128 L N -1.637 119.228 121.223 -0.596 0.000 2.209 128 L HA -0.104 4.220 4.340 -0.026 0.000 0.207 128 L C 2.697 179.279 176.870 -0.480 0.000 1.094 128 L CA 1.139 55.529 54.840 -0.749 0.000 0.790 128 L CB -0.418 41.092 42.059 -0.915 0.000 0.932 128 L HN 0.395 nan 8.230 nan 0.000 0.447 129 Q N 1.020 120.565 119.800 -0.425 0.000 2.124 129 Q HA -0.160 4.165 4.340 -0.026 0.000 0.202 129 Q C 2.146 177.931 176.000 -0.358 0.000 0.977 129 Q CA 1.644 57.251 55.803 -0.326 0.000 0.850 129 Q CB -0.350 28.207 28.738 -0.302 0.000 0.901 129 Q HN 0.461 nan 8.270 nan 0.000 0.429 130 L N 0.085 120.990 121.223 -0.529 0.000 2.187 130 L HA -0.166 4.158 4.340 -0.026 0.000 0.213 130 L C 1.502 178.235 176.870 -0.228 0.000 1.100 130 L CA 1.276 55.871 54.840 -0.408 0.000 0.765 130 L CB -0.328 41.463 42.059 -0.447 0.000 0.904 130 L HN 0.155 nan 8.230 nan 0.000 0.437 131 K N -0.210 120.064 120.400 -0.210 0.000 2.446 131 K HA 0.248 4.552 4.320 -0.026 0.000 0.203 131 K C 1.111 177.767 176.600 0.092 0.000 1.027 131 K CA 0.600 56.859 56.287 -0.047 0.000 1.166 131 K CB 0.795 33.252 32.500 -0.072 0.000 0.869 131 K HN 0.343 nan 8.250 nan 0.000 0.504 132 G N 0.908 109.714 108.800 0.011 0.000 2.213 132 G HA2 -0.269 3.675 3.960 -0.026 0.000 0.226 132 G HA3 -0.269 3.675 3.960 -0.026 0.000 0.226 132 G C 0.690 175.625 174.900 0.057 0.000 0.992 132 G CA 0.064 45.191 45.100 0.044 0.000 0.632 132 G HN 0.599 nan 8.290 nan 0.000 0.511 133 G N -0.218 108.616 108.800 0.057 0.000 2.634 133 G HA2 -0.353 3.591 3.960 -0.026 0.000 0.309 133 G HA3 -0.353 3.591 3.960 -0.026 0.000 0.309 133 G C 0.924 175.749 174.900 -0.125 0.000 1.265 133 G CA 1.223 46.285 45.100 -0.063 0.000 0.998 133 G HN 1.106 nan 8.290 nan 0.000 0.551 134 W N 1.285 122.611 121.300 0.043 0.000 2.611 134 W HA 0.331 4.975 4.660 -0.026 0.000 0.251 134 W C 2.895 179.322 176.519 -0.154 0.000 1.265 134 W CA 1.167 58.455 57.345 -0.095 0.000 1.295 134 W CB -0.253 29.099 29.460 -0.181 0.000 1.129 134 W HN 0.723 nan 8.180 nan 0.000 0.630 135 A N 0.007 122.851 122.820 0.041 0.000 2.066 135 A HA -0.109 4.195 4.320 -0.026 0.000 0.218 135 A C 1.094 178.673 177.584 -0.008 0.000 1.157 135 A CA 0.766 52.803 52.037 0.000 0.000 0.670 135 A CB -0.476 18.535 19.000 0.017 0.000 0.804 135 A HN 0.121 nan 8.150 nan 0.000 0.453 136 N N -0.040 118.629 118.700 -0.052 0.000 2.422 136 N HA 0.198 4.922 4.740 -0.026 0.000 0.266 136 N C 0.738 176.106 175.510 -0.237 0.000 1.007 136 N CA -0.351 52.624 53.050 -0.126 0.000 0.941 136 N CB 0.706 39.124 38.487 -0.116 0.000 1.115 136 N HN 0.243 nan 8.380 nan 0.000 0.492 137 R N 1.891 122.297 120.500 -0.158 0.000 2.170 137 R HA -0.166 4.158 4.340 -0.026 0.000 0.242 137 R C 1.161 177.272 176.300 -0.315 0.000 1.145 137 R CA 1.294 57.303 56.100 -0.153 0.000 0.984 137 R CB 0.085 30.345 30.300 -0.067 0.000 0.869 137 R HN 0.706 nan 8.270 nan 0.000 0.455 138 E N 0.812 120.708 120.200 -0.507 0.000 2.333 138 E HA -0.173 4.161 4.350 -0.026 0.000 0.198 138 E C 1.773 177.527 176.600 -1.410 0.000 1.007 138 E CA 0.410 56.332 56.400 -0.798 0.000 0.845 138 E CB -0.054 29.220 29.700 -0.711 0.000 0.766 138 E HN 0.334 nan 8.360 nan 0.000 0.507 139 I N 0.266 120.033 120.570 -1.339 0.000 2.423 139 I HA -0.265 3.889 4.170 -0.026 0.000 0.254 139 I C 2.097 178.049 176.117 -0.276 0.000 1.151 139 I CA 1.058 61.822 61.300 -0.894 0.000 1.421 139 I CB -0.037 37.624 38.000 -0.565 0.000 1.079 139 I HN 0.142 nan 8.210 nan 0.000 0.431 140 A N -0.152 122.538 122.820 -0.216 0.000 1.933 140 A HA -0.304 4.000 4.320 -0.026 0.000 0.218 140 A C 1.979 179.583 177.584 0.033 0.000 1.175 140 A CA 2.290 54.323 52.037 -0.007 0.000 0.628 140 A CB -0.772 18.213 19.000 -0.024 0.000 0.814 140 A HN 0.552 nan 8.150 nan 0.000 0.444 141 D N -1.626 118.721 120.400 -0.089 0.000 2.123 141 D HA -0.139 4.485 4.640 -0.026 0.000 0.200 141 D C 1.757 178.179 176.300 0.203 0.000 0.976 141 D CA 1.217 55.227 54.000 0.017 0.000 0.831 141 D CB -0.146 40.640 40.800 -0.024 0.000 0.974 141 D HN 0.563 nan 8.370 nan 0.000 0.469 142 W N 0.152 121.542 121.300 0.151 0.000 2.338 142 W HA -0.124 4.520 4.660 -0.027 0.000 0.304 142 W C 2.137 178.881 176.519 0.375 0.000 1.212 142 W CA 0.195 57.693 57.345 0.255 0.000 1.264 142 W CB -1.674 27.932 29.460 0.243 0.000 1.142 142 W HN 0.059 nan 8.180 nan 0.000 0.512 143 F N 1.027 121.204 119.950 0.378 0.000 2.146 143 F HA -0.033 4.477 4.527 -0.027 0.000 0.298 143 F C 2.413 178.198 175.800 -0.025 0.000 1.096 143 F CA 1.912 59.986 58.000 0.124 0.000 1.275 143 F CB -0.870 38.223 39.000 0.154 0.000 1.008 143 F HN -0.153 nan 8.300 nan 0.000 0.480 144 A N -0.177 122.680 122.820 0.061 0.000 1.908 144 A HA -0.265 4.039 4.320 -0.026 0.000 0.218 144 A C 2.259 179.755 177.584 -0.148 0.000 1.181 144 A CA 1.918 53.907 52.037 -0.078 0.000 0.627 144 A CB -1.023 17.988 19.000 0.018 0.000 0.818 144 A HN 0.556 nan 8.150 nan 0.000 0.445 145 E N -1.595 118.593 120.200 -0.019 0.000 2.047 145 E HA -0.245 4.089 4.350 -0.026 0.000 0.191 145 E C 1.922 178.468 176.600 -0.090 0.000 0.987 145 E CA 1.472 57.866 56.400 -0.010 0.000 0.799 145 E CB -0.406 29.361 29.700 0.112 0.000 0.752 145 E HN 0.660 nan 8.360 nan 0.000 0.449 146 Y N 1.648 121.775 120.300 -0.289 0.000 2.128 146 Y HA -0.203 4.331 4.550 -0.026 0.000 0.284 146 Y C 2.410 177.889 175.900 -0.701 0.000 1.154 146 Y CA 1.939 59.719 58.100 -0.533 0.000 1.149 146 Y CB -0.757 37.051 38.460 -1.087 0.000 0.976 146 Y HN 0.003 nan 8.280 nan 0.000 0.505 147 S N 0.583 115.604 115.700 -1.133 0.000 2.359 147 S HA -0.247 4.207 4.470 -0.026 0.000 0.224 147 S C 2.124 175.883 174.600 -1.400 0.000 1.035 147 S CA 1.529 58.816 58.200 -1.520 0.000 1.018 147 S CB -0.484 61.918 63.200 -1.330 0.000 0.876 147 S HN 0.526 nan 8.310 nan 0.000 0.448 148 R N 0.850 120.924 120.500 -0.710 0.000 2.103 148 R HA -0.124 4.200 4.340 -0.026 0.000 0.242 148 R C 2.053 178.149 176.300 -0.339 0.000 1.142 148 R CA 1.604 57.484 56.100 -0.367 0.000 0.960 148 R CB -0.500 29.697 30.300 -0.171 0.000 0.858 148 R HN 0.275 nan 8.270 nan 0.000 0.439 149 V N 1.355 121.066 119.914 -0.339 0.000 2.343 149 V HA -0.260 3.845 4.120 -0.026 0.000 0.247 149 V C 2.395 178.291 176.094 -0.330 0.000 1.051 149 V CA 1.766 63.918 62.300 -0.247 0.000 1.036 149 V CB -0.382 31.366 31.823 -0.125 0.000 0.654 149 V HN 0.356 nan 8.190 nan 0.000 0.451 150 L N -1.383 119.571 121.223 -0.449 0.000 2.046 150 L HA -0.142 4.182 4.340 -0.026 0.000 0.208 150 L C 2.533 179.340 176.870 -0.105 0.000 1.077 150 L CA 1.520 56.202 54.840 -0.263 0.000 0.747 150 L CB -0.687 41.194 42.059 -0.296 0.000 0.896 150 L HN 0.254 nan 8.230 nan 0.000 0.432 151 F N 0.703 120.430 119.950 -0.371 0.000 2.102 151 F HA -0.182 4.329 4.527 -0.027 0.000 0.298 151 F C 2.605 178.287 175.800 -0.196 0.000 1.105 151 F CA 0.986 58.756 58.000 -0.384 0.000 1.239 151 F CB -1.000 37.726 39.000 -0.457 0.000 0.991 151 F HN 0.134 nan 8.300 nan 0.000 0.474 152 E N -0.253 119.927 120.200 -0.033 0.000 2.106 152 E HA -0.164 4.170 4.350 -0.026 0.000 0.192 152 E C 1.921 178.466 176.600 -0.092 0.000 0.984 152 E CA 0.980 57.343 56.400 -0.062 0.000 0.806 152 E CB -0.209 29.442 29.700 -0.082 0.000 0.750 152 E HN 0.433 nan 8.360 nan 0.000 0.458 153 N N -0.476 118.087 118.700 -0.228 0.000 2.368 153 N HA 0.004 4.728 4.740 -0.026 0.000 0.176 153 N C 1.126 176.499 175.510 -0.228 0.000 1.021 153 N CA 0.821 53.645 53.050 -0.377 0.000 0.888 153 N CB 0.250 38.263 38.487 -0.789 0.000 0.995 153 N HN 0.150 nan 8.380 nan 0.000 0.437 154 F N -0.776 119.312 119.950 0.231 0.000 2.728 154 F HA 0.319 4.830 4.527 -0.026 0.000 0.314 154 F C 2.191 178.218 175.800 0.377 0.000 1.094 154 F CA -0.519 57.660 58.000 0.297 0.000 1.217 154 F CB 0.422 39.642 39.000 0.367 0.000 1.056 154 F HN -0.064 nan 8.300 nan 0.000 0.577 155 G N 0.677 109.776 108.800 0.499 0.000 2.534 155 G HA2 -0.211 3.733 3.960 -0.026 0.000 0.217 155 G HA3 -0.211 3.733 3.960 -0.026 0.000 0.217 155 G C 1.348 176.403 174.900 0.258 0.000 1.128 155 G CA 0.985 46.356 45.100 0.451 0.000 0.784 155 G HN 0.392 nan 8.290 nan 0.000 0.542 156 D N 0.687 121.203 120.400 0.194 0.000 2.178 156 D HA -0.079 4.545 4.640 -0.026 0.000 0.202 156 D C 2.195 178.579 176.300 0.139 0.000 0.974 156 D CA 0.690 54.766 54.000 0.127 0.000 0.841 156 D CB -0.205 40.656 40.800 0.101 0.000 0.953 156 D HN 0.348 nan 8.370 nan 0.000 0.478 157 R N -0.289 120.321 120.500 0.185 0.000 2.225 157 R HA 0.253 4.577 4.340 -0.026 0.000 0.194 157 R C 0.236 176.614 176.300 0.128 0.000 0.949 157 R CA -0.038 56.149 56.100 0.146 0.000 1.088 157 R CB 1.008 31.394 30.300 0.143 0.000 1.106 157 R HN -0.040 nan 8.270 nan 0.000 0.566 158 V N 2.536 122.554 119.914 0.173 0.000 2.432 158 V HA 0.154 4.258 4.120 -0.026 0.000 0.275 158 V C 0.538 176.738 176.094 0.175 0.000 1.043 158 V CA 0.081 62.379 62.300 -0.004 0.000 0.925 158 V CB 1.592 33.206 31.823 -0.348 0.000 0.985 158 V HN 0.168 nan 8.190 nan 0.000 0.466 159 K N 2.523 122.927 120.400 0.007 0.000 2.438 159 K HA 0.308 4.612 4.320 -0.026 0.000 0.206 159 K C -0.122 176.519 176.600 0.069 0.000 1.081 159 K CA -0.018 56.374 56.287 0.176 0.000 1.053 159 K CB 0.662 33.220 32.500 0.097 0.000 0.908 159 K HN 0.537 nan 8.250 nan 0.000 0.556 160 N N 0.247 118.722 118.700 -0.375 0.000 2.399 160 N HA 0.258 4.982 4.740 -0.026 0.000 0.284 160 N C -1.297 173.766 175.510 -0.744 0.000 1.025 160 N CA -0.288 52.355 53.050 -0.678 0.000 0.885 160 N CB 1.262 38.750 38.487 -1.665 0.000 1.339 160 N HN -0.091 nan 8.380 nan 0.000 0.487 161 W N 1.825 122.928 121.300 -0.329 0.000 3.033 161 W HA 0.606 5.251 4.660 -0.025 0.000 0.336 161 W C -0.389 176.035 176.519 -0.159 0.000 1.173 161 W CA -0.518 56.682 57.345 -0.243 0.000 1.185 161 W CB 1.478 30.751 29.460 -0.312 0.000 1.425 161 W HN 0.186 nan 8.180 nan 0.000 0.536 162 I N 2.033 122.676 120.570 0.122 0.000 2.447 162 I HA 0.183 4.337 4.170 -0.026 0.000 0.287 162 I C 1.167 177.337 176.117 0.089 0.000 1.023 162 I CA -0.486 60.826 61.300 0.020 0.000 1.083 162 I CB 2.315 40.320 38.000 0.009 0.000 1.245 162 I HN 0.644 nan 8.210 nan 0.000 0.434 163 T N 4.414 119.017 114.554 0.081 0.000 2.639 163 T HA 0.098 4.432 4.350 -0.026 0.000 0.261 163 T C 0.578 175.463 174.700 0.309 0.000 1.053 163 T CA 0.869 63.137 62.100 0.279 0.000 1.158 163 T CB -0.048 69.051 68.868 0.385 0.000 0.863 163 T HN 0.343 nan 8.240 nan 0.000 0.413 164 L N 1.252 122.524 121.223 0.082 0.000 2.381 164 L HA 0.548 4.872 4.340 -0.026 0.000 0.268 164 L C -0.848 175.949 176.870 -0.122 0.000 0.997 164 L CA -1.096 53.766 54.840 0.036 0.000 0.818 164 L CB 2.008 43.978 42.059 -0.149 0.000 1.310 164 L HN 0.130 nan 8.230 nan 0.000 0.416 165 N N 1.727 120.382 118.700 -0.074 0.000 2.426 165 N HA 0.169 4.894 4.740 -0.026 0.000 0.257 165 N C -0.710 174.763 175.510 -0.061 0.000 1.002 165 N CA -0.142 52.758 53.050 -0.250 0.000 0.942 165 N CB 0.550 38.601 38.487 -0.726 0.000 1.112 165 N HN 0.579 nan 8.380 nan 0.000 0.499 166 E N 1.909 122.040 120.200 -0.115 0.000 2.222 166 E HA -0.172 4.162 4.350 -0.026 0.000 0.189 166 E C -1.753 174.850 176.600 0.004 0.000 1.415 166 E CA 0.079 56.507 56.400 0.048 0.000 0.689 166 E CB -0.585 29.255 29.700 0.232 0.000 1.107 166 E HN 0.685 nan 8.360 nan 0.000 0.350 167 P HA -0.213 nan 4.420 nan 0.000 0.219 167 P C 1.305 178.524 177.300 -0.135 0.000 1.146 167 P CA 1.181 64.054 63.100 -0.379 0.000 0.808 167 P CB -0.088 31.140 31.700 -0.787 0.000 0.779 168 W N 1.117 122.357 121.300 -0.100 0.000 2.338 168 W HA -0.186 4.458 4.660 -0.026 0.000 0.304 168 W C 2.024 178.439 176.519 -0.173 0.000 1.212 168 W CA 1.438 58.802 57.345 0.031 0.000 1.264 168 W CB -0.798 28.685 29.460 0.039 0.000 1.142 168 W HN -0.298 nan 8.180 nan 0.000 0.512 169 V N -0.060 119.885 119.914 0.051 0.000 2.323 169 V HA -0.291 3.813 4.120 -0.026 0.000 0.244 169 V C 2.143 177.920 176.094 -0.529 0.000 1.041 169 V CA 1.726 63.908 62.300 -0.196 0.000 1.025 169 V CB -1.224 30.627 31.823 0.046 0.000 0.656 169 V HN 0.112 nan 8.190 nan 0.000 0.451 170 V N 0.487 120.069 119.914 -0.553 0.000 2.282 170 V HA -0.337 3.767 4.120 -0.026 0.000 0.249 170 V C 2.650 178.531 176.094 -0.355 0.000 1.057 170 V CA 2.443 64.397 62.300 -0.577 0.000 1.032 170 V CB -1.161 30.355 31.823 -0.512 0.000 0.645 170 V HN 0.575 nan 8.190 nan 0.000 0.447 171 A N -0.176 122.399 122.820 -0.407 0.000 1.832 171 A HA -0.075 4.229 4.320 -0.026 0.000 0.214 171 A C 2.100 179.391 177.584 -0.489 0.000 1.204 171 A CA 1.682 53.483 52.037 -0.394 0.000 0.606 171 A CB -0.445 18.290 19.000 -0.442 0.000 0.849 171 A HN 0.376 nan 8.150 nan 0.000 0.445 172 I N -0.054 119.990 120.570 -0.877 0.000 2.333 172 I HA -0.094 4.061 4.170 -0.026 0.000 0.246 172 I C 2.406 177.886 176.117 -1.061 0.000 1.106 172 I CA 1.070 61.702 61.300 -1.113 0.000 1.411 172 I CB -1.231 35.713 38.000 -1.760 0.000 1.082 172 I HN 0.115 nan 8.210 nan 0.000 0.420 173 V N 1.023 120.385 119.914 -0.921 0.000 2.719 173 V HA -0.010 4.095 4.120 -0.026 0.000 0.252 173 V C 2.491 178.298 176.094 -0.478 0.000 1.065 173 V CA 1.603 63.529 62.300 -0.624 0.000 1.086 173 V CB -1.043 30.454 31.823 -0.543 0.000 0.700 173 V HN 0.480 nan 8.190 nan 0.000 0.467 174 G N -1.167 107.344 108.800 -0.482 0.000 2.494 174 G HA2 -0.109 3.835 3.960 -0.026 0.000 0.216 174 G HA3 -0.109 3.835 3.960 -0.026 0.000 0.216 174 G C 1.131 175.672 174.900 -0.597 0.000 1.140 174 G CA 0.486 45.268 45.100 -0.530 0.000 0.801 174 G HN 0.657 nan 8.290 nan 0.000 0.536 175 H N -2.171 116.700 119.070 -0.331 0.000 3.440 175 H HA 0.334 4.874 4.556 -0.027 0.000 0.259 175 H C 1.501 176.687 175.328 -0.235 0.000 1.120 175 H CA -0.273 55.631 56.048 -0.240 0.000 1.191 175 H CB 0.823 30.456 29.762 -0.215 0.000 1.537 175 H HN 0.225 nan 8.280 nan 0.000 0.547 176 L N -0.975 120.105 121.223 -0.238 0.000 2.433 176 L HA 0.191 4.515 4.340 -0.026 0.000 0.200 176 L C 1.100 177.956 176.870 -0.023 0.000 1.059 176 L CA 1.260 55.977 54.840 -0.204 0.000 0.835 176 L CB -0.320 41.518 42.059 -0.368 0.000 1.076 176 L HN 0.220 nan 8.230 nan 0.000 0.481 177 Y N -0.272 119.955 120.300 -0.122 0.000 2.475 177 Y HA 0.254 4.788 4.550 -0.027 0.000 0.289 177 Y C 1.776 177.633 175.900 -0.072 0.000 1.121 177 Y CA 0.106 58.155 58.100 -0.084 0.000 1.257 177 Y CB 0.034 38.430 38.460 -0.107 0.000 1.026 177 Y HN 0.347 nan 8.280 nan 0.000 0.555 178 G N 0.341 109.155 108.800 0.024 0.000 2.153 178 G HA2 -0.293 3.651 3.960 -0.026 0.000 0.252 178 G HA3 -0.293 3.651 3.960 -0.026 0.000 0.252 178 G C 0.695 175.642 174.900 0.078 0.000 0.994 178 G CA 0.549 45.653 45.100 0.006 0.000 0.698 178 G HN 0.292 nan 8.290 nan 0.000 0.521 179 V N -0.566 119.375 119.914 0.044 0.000 2.878 179 V HA 0.173 4.277 4.120 -0.026 0.000 0.250 179 V C 1.295 177.519 176.094 0.216 0.000 1.075 179 V CA 1.508 63.894 62.300 0.143 0.000 1.096 179 V CB -0.177 31.673 31.823 0.046 0.000 0.724 179 V HN 0.656 nan 8.190 nan 0.000 0.467 180 H N -1.312 117.600 119.070 -0.264 0.000 2.710 180 H HA 0.670 5.210 4.556 -0.027 0.000 0.361 180 H C 0.262 174.649 175.328 -1.569 0.000 1.175 180 H CA -0.638 54.993 56.048 -0.695 0.000 1.206 180 H CB 1.513 31.039 29.762 -0.394 0.000 1.750 180 H HN 0.317 nan 8.280 nan 0.000 0.553 181 A N 2.184 123.693 122.820 -2.184 0.000 2.531 181 A HA 0.038 4.342 4.320 -0.026 0.000 0.236 181 A C -1.618 175.453 177.584 -0.855 0.000 1.062 181 A CA -0.883 50.131 52.037 -1.705 0.000 0.760 181 A CB -0.143 17.907 19.000 -1.582 0.000 0.995 181 A HN 0.609 nan 8.150 nan 0.000 0.501 182 P HA 0.110 nan 4.420 nan 0.000 0.253 182 P C 0.731 177.855 177.300 -0.294 0.000 1.260 182 P CA 0.959 63.804 63.100 -0.425 0.000 0.800 182 P CB 0.016 31.570 31.700 -0.244 0.000 1.162 183 G N 0.381 108.931 108.800 -0.418 0.000 2.212 183 G HA2 -0.277 3.668 3.960 -0.026 0.000 0.255 183 G HA3 -0.277 3.668 3.960 -0.026 0.000 0.255 183 G C -0.249 174.632 174.900 -0.031 0.000 1.062 183 G CA 0.148 45.220 45.100 -0.046 0.000 0.815 183 G HN 0.443 nan 8.290 nan 0.000 0.497 184 M N -0.345 119.173 119.600 -0.136 0.000 2.444 184 M HA 0.730 5.195 4.480 -0.026 0.000 0.319 184 M C 0.345 176.623 176.300 -0.036 0.000 1.183 184 M CA -0.831 54.433 55.300 -0.059 0.000 1.032 184 M CB 0.837 33.410 32.600 -0.044 0.000 1.569 184 M HN 0.139 nan 8.290 nan 0.000 0.468 185 R N 2.757 123.257 120.500 0.001 0.000 2.547 185 R HA 0.299 4.624 4.340 -0.026 0.000 0.280 185 R C -1.640 174.670 176.300 0.015 0.000 1.630 185 R CA -0.514 55.593 56.100 0.013 0.000 1.470 185 R CB 0.517 30.838 30.300 0.036 0.000 1.178 185 R HN 0.563 nan 8.270 nan 0.000 0.591 186 D N 2.782 123.186 120.400 0.007 0.000 2.764 186 D HA 0.093 4.717 4.640 -0.026 0.000 0.227 186 D C 0.182 176.477 176.300 -0.009 0.000 1.347 186 D CA -0.497 53.517 54.000 0.024 0.000 0.953 186 D CB 1.721 42.548 40.800 0.045 0.000 1.476 186 D HN 0.346 nan 8.370 nan 0.000 0.585 187 I N 3.636 124.169 120.570 -0.063 0.000 2.546 187 I HA -0.178 3.976 4.170 -0.026 0.000 0.255 187 I C 1.016 177.013 176.117 -0.200 0.000 1.163 187 I CA 0.883 62.029 61.300 -0.256 0.000 1.457 187 I CB 0.146 37.758 38.000 -0.646 0.000 1.092 187 I HN 0.401 nan 8.210 nan 0.000 0.434 188 Y N -0.475 119.739 120.300 -0.144 0.000 2.220 188 Y HA -0.154 4.380 4.550 -0.026 0.000 0.291 188 Y C 2.432 178.334 175.900 0.003 0.000 1.129 188 Y CA 1.334 59.432 58.100 -0.003 0.000 1.161 188 Y CB -0.848 37.623 38.460 0.019 0.000 0.997 188 Y HN -0.068 nan 8.280 nan 0.000 0.522 189 V N -0.137 119.854 119.914 0.128 0.000 2.295 189 V HA -0.340 3.764 4.120 -0.026 0.000 0.246 189 V C 2.534 178.572 176.094 -0.093 0.000 1.049 189 V CA 1.768 64.085 62.300 0.030 0.000 1.024 189 V CB -1.370 30.478 31.823 0.042 0.000 0.648 189 V HN 0.457 nan 8.190 nan 0.000 0.447 190 A N -0.525 122.212 122.820 -0.139 0.000 1.908 190 A HA -0.231 4.073 4.320 -0.026 0.000 0.218 190 A C 2.040 179.367 177.584 -0.430 0.000 1.181 190 A CA 2.095 53.934 52.037 -0.330 0.000 0.627 190 A CB -0.768 17.991 19.000 -0.401 0.000 0.818 190 A HN 0.503 nan 8.150 nan 0.000 0.445 191 F N -0.592 119.252 119.950 -0.176 0.000 2.259 191 F HA -0.026 4.485 4.527 -0.026 0.000 0.298 191 F C 2.544 178.275 175.800 -0.115 0.000 1.088 191 F CA 1.324 59.221 58.000 -0.172 0.000 1.358 191 F CB -0.142 38.735 39.000 -0.206 0.000 1.040 191 F HN 0.088 nan 8.300 nan 0.000 0.505 192 R N -0.028 120.509 120.500 0.062 0.000 2.092 192 R HA -0.095 4.229 4.340 -0.026 0.000 0.231 192 R C 2.456 178.779 176.300 0.039 0.000 1.119 192 R CA 1.061 57.206 56.100 0.075 0.000 0.970 192 R CB -0.647 29.693 30.300 0.067 0.000 0.864 192 R HN 0.256 nan 8.270 nan 0.000 0.440 193 A N 0.707 123.462 122.820 -0.108 0.000 1.908 193 A HA -0.139 4.165 4.320 -0.026 0.000 0.218 193 A C 2.321 179.842 177.584 -0.105 0.000 1.181 193 A CA 1.497 53.434 52.037 -0.167 0.000 0.627 193 A CB -0.661 18.025 19.000 -0.524 0.000 0.818 193 A HN 0.114 nan 8.150 nan 0.000 0.445 194 V N -0.442 119.399 119.914 -0.121 0.000 2.252 194 V HA -0.348 3.756 4.120 -0.026 0.000 0.249 194 V C 2.508 178.708 176.094 0.176 0.000 1.056 194 V CA 2.737 65.042 62.300 0.008 0.000 1.022 194 V CB -1.011 30.737 31.823 -0.124 0.000 0.641 194 V HN 0.832 nan 8.190 nan 0.000 0.445 195 H N 0.466 119.597 119.070 0.103 0.000 2.357 195 H HA -0.076 4.464 4.556 -0.026 0.000 0.301 195 H C 2.217 177.639 175.328 0.156 0.000 1.082 195 H CA 1.887 58.054 56.048 0.198 0.000 1.342 195 H CB -0.078 29.800 29.762 0.192 0.000 1.389 195 H HN 0.350 nan 8.280 nan 0.000 0.511 196 N N 0.027 118.803 118.700 0.126 0.000 2.331 196 N HA -0.092 4.632 4.740 -0.026 0.000 0.180 196 N C 2.033 177.615 175.510 0.121 0.000 1.019 196 N CA 0.684 53.791 53.050 0.096 0.000 0.881 196 N CB -0.145 38.431 38.487 0.147 0.000 0.972 196 N HN 0.360 nan 8.380 nan 0.000 0.435 197 L N 0.639 121.889 121.223 0.045 0.000 2.017 197 L HA -0.129 4.195 4.340 -0.026 0.000 0.208 197 L C 2.241 179.103 176.870 -0.013 0.000 1.073 197 L CA 0.952 55.694 54.840 -0.162 0.000 0.745 197 L CB -0.398 41.470 42.059 -0.318 0.000 0.894 197 L HN 0.117 nan 8.230 nan 0.000 0.432 198 L N -0.880 120.400 121.223 0.094 0.000 2.046 198 L HA -0.223 4.101 4.340 -0.026 0.000 0.208 198 L C 2.847 179.762 176.870 0.076 0.000 1.077 198 L CA 1.291 56.206 54.840 0.124 0.000 0.747 198 L CB -0.433 41.684 42.059 0.096 0.000 0.896 198 L HN 0.202 nan 8.230 nan 0.000 0.432 199 R N -0.312 120.168 120.500 -0.033 0.000 2.081 199 R HA -0.159 4.165 4.340 -0.026 0.000 0.235 199 R C 2.413 178.743 176.300 0.051 0.000 1.131 199 R CA 1.395 57.477 56.100 -0.030 0.000 0.960 199 R CB -0.528 29.720 30.300 -0.086 0.000 0.856 199 R HN 0.368 nan 8.270 nan 0.000 0.436 200 A N 0.640 123.516 122.820 0.092 0.000 1.877 200 A HA -0.254 4.050 4.320 -0.026 0.000 0.216 200 A C 1.950 179.680 177.584 0.243 0.000 1.186 200 A CA 1.903 54.041 52.037 0.168 0.000 0.620 200 A CB -0.901 18.168 19.000 0.116 0.000 0.822 200 A HN 0.514 nan 8.150 nan 0.000 0.443 201 H N 0.296 119.390 119.070 0.039 0.000 2.292 201 H HA -0.169 4.371 4.556 -0.027 0.000 0.292 201 H C 2.019 177.407 175.328 0.101 0.000 1.100 201 H CA 2.845 58.943 56.048 0.084 0.000 1.238 201 H CB -0.390 29.363 29.762 -0.015 0.000 1.355 201 H HN 0.381 nan 8.280 nan 0.000 0.484 202 A N 0.784 123.511 122.820 -0.155 0.000 1.929 202 A HA -0.069 4.235 4.320 -0.026 0.000 0.216 202 A C 2.433 179.945 177.584 -0.119 0.000 1.176 202 A CA 1.105 53.008 52.037 -0.224 0.000 0.628 202 A CB -0.292 18.685 19.000 -0.039 0.000 0.816 202 A HN 0.368 nan 8.150 nan 0.000 0.444 203 R N -0.186 120.305 120.500 -0.014 0.000 2.096 203 R HA -0.096 4.228 4.340 -0.026 0.000 0.235 203 R C 2.387 178.700 176.300 0.020 0.000 1.127 203 R CA 1.399 57.509 56.100 0.018 0.000 0.968 203 R CB -0.942 29.394 30.300 0.061 0.000 0.861 203 R HN 0.528 nan 8.270 nan 0.000 0.440 204 A N 0.511 123.362 122.820 0.052 0.000 1.898 204 A HA -0.092 4.212 4.320 -0.026 0.000 0.216 204 A C 2.462 180.092 177.584 0.077 0.000 1.181 204 A CA 1.397 53.458 52.037 0.040 0.000 0.620 204 A CB -0.495 18.543 19.000 0.063 0.000 0.819 204 A HN 0.102 nan 8.150 nan 0.000 0.442 205 V N 0.294 120.152 119.914 -0.092 0.000 2.343 205 V HA -0.269 3.835 4.120 -0.026 0.000 0.247 205 V C 2.518 178.603 176.094 -0.014 0.000 1.051 205 V CA 2.354 64.585 62.300 -0.115 0.000 1.036 205 V CB -0.686 30.970 31.823 -0.278 0.000 0.654 205 V HN 0.689 nan 8.190 nan 0.000 0.451 206 K N 0.086 120.464 120.400 -0.036 0.000 2.032 206 K HA -0.190 4.114 4.320 -0.026 0.000 0.209 206 K C 2.042 178.640 176.600 -0.002 0.000 1.048 206 K CA 1.890 58.165 56.287 -0.019 0.000 0.927 206 K CB -0.248 32.237 32.500 -0.025 0.000 0.712 206 K HN 0.332 nan 8.250 nan 0.000 0.441 207 V N 1.019 120.955 119.914 0.037 0.000 2.407 207 V HA -0.222 3.882 4.120 -0.026 0.000 0.248 207 V C 2.045 178.163 176.094 0.041 0.000 1.055 207 V CA 1.818 64.155 62.300 0.061 0.000 1.049 207 V CB -0.635 31.249 31.823 0.101 0.000 0.662 207 V HN 0.342 nan 8.190 nan 0.000 0.455 208 F N 1.481 121.323 119.950 -0.180 0.000 2.134 208 F HA -0.164 4.347 4.527 -0.027 0.000 0.299 208 F C 2.550 178.084 175.800 -0.444 0.000 1.097 208 F CA 1.567 59.154 58.000 -0.689 0.000 1.264 208 F CB -0.200 38.303 39.000 -0.827 0.000 1.001 208 F HN -0.002 nan 8.300 nan 0.000 0.479 209 R N 0.795 121.166 120.500 -0.216 0.000 2.120 209 R HA -0.124 4.200 4.340 -0.026 0.000 0.234 209 R C 1.920 178.071 176.300 -0.249 0.000 1.123 209 R CA 1.508 57.470 56.100 -0.231 0.000 0.975 209 R CB -1.062 29.187 30.300 -0.086 0.000 0.866 209 R HN 0.486 nan 8.270 nan 0.000 0.446 210 E N -0.299 119.782 120.200 -0.198 0.000 2.358 210 E HA -0.067 4.268 4.350 -0.026 0.000 0.195 210 E C 1.185 177.668 176.600 -0.195 0.000 1.010 210 E CA 1.488 57.795 56.400 -0.154 0.000 0.856 210 E CB 0.225 29.870 29.700 -0.092 0.000 0.795 210 E HN 0.485 nan 8.360 nan 0.000 0.504 211 T N -3.425 110.945 114.554 -0.307 0.000 2.966 211 T HA 0.195 4.529 4.350 -0.026 0.000 0.254 211 T C 0.422 174.882 174.700 -0.400 0.000 0.961 211 T CA -0.354 61.579 62.100 -0.278 0.000 0.915 211 T CB 0.509 69.286 68.868 -0.152 0.000 1.186 211 T HN -0.140 nan 8.240 nan 0.000 0.505 212 V N 2.109 121.595 119.914 -0.714 0.000 2.444 212 V HA 0.770 4.874 4.120 -0.026 0.000 0.294 212 V C 0.102 175.852 176.094 -0.574 0.000 1.022 212 V CA -1.172 60.699 62.300 -0.715 0.000 0.850 212 V CB 0.972 32.132 31.823 -1.105 0.000 0.992 212 V HN 0.642 nan 8.190 nan 0.000 0.426 213 K N 1.264 121.487 120.400 -0.295 0.000 2.174 213 K HA 0.551 4.855 4.320 -0.026 0.000 0.275 213 K C 0.757 177.288 176.600 -0.114 0.000 1.015 213 K CA 0.261 56.437 56.287 -0.185 0.000 0.933 213 K CB -0.040 nan 32.500 nan 0.000 1.025 213 K HN 1.804 nan 8.250 nan 0.000 0.463 214 D N -0.320 120.038 120.400 -0.070 0.000 2.751 214 D HA -0.028 4.596 4.640 -0.026 0.000 0.233 214 D C 0.628 176.954 176.300 0.044 0.000 1.149 214 D CA 1.566 55.566 54.000 -0.001 0.000 0.682 214 D CB -1.607 nan 40.800 nan 0.000 1.068 214 D HN 1.509 nan 8.370 nan 0.000 0.429 215 G N -1.127 107.703 108.800 0.050 0.000 2.454 215 G HA2 0.638 4.582 3.960 -0.026 0.000 0.329 215 G HA3 0.638 4.582 3.960 -0.026 0.000 0.329 215 G C -0.234 174.924 174.900 0.429 0.000 1.177 215 G CA -0.504 44.765 45.100 0.282 0.000 0.951 215 G HN 0.397 nan 8.290 nan 0.000 0.485 216 K N 0.379 121.019 120.400 0.401 0.000 2.324 216 K HA 0.533 4.838 4.320 -0.026 0.000 0.253 216 K C -1.374 175.274 176.600 0.079 0.000 0.932 216 K CA -0.652 55.806 56.287 0.284 0.000 0.799 216 K CB 2.978 35.628 32.500 0.250 0.000 1.154 216 K HN 0.401 nan 8.250 nan 0.000 0.425 217 I N 0.842 121.320 120.570 -0.154 0.000 2.582 217 I HA 0.542 4.696 4.170 -0.026 0.000 0.292 217 I C -0.454 175.320 176.117 -0.571 0.000 1.066 217 I CA -0.226 60.786 61.300 -0.480 0.000 1.053 217 I CB 1.927 39.261 38.000 -1.111 0.000 1.241 217 I HN 0.788 nan 8.210 nan 0.000 0.421 218 G N 6.401 114.598 108.800 -1.004 0.000 3.058 218 G HA2 0.676 4.620 3.960 -0.026 0.000 0.282 218 G HA3 0.676 4.620 3.960 -0.026 0.000 0.282 218 G C -1.855 172.658 174.900 -0.644 0.000 1.248 218 G CA -0.583 43.763 45.100 -1.257 0.000 0.822 218 G HN 0.671 nan 8.290 nan 0.000 0.579 219 I N -0.906 119.300 120.570 -0.606 0.000 2.841 219 I HA 0.598 4.752 4.170 -0.026 0.000 0.298 219 I C -1.544 174.111 176.117 -0.771 0.000 1.304 219 I CA -0.892 60.065 61.300 -0.572 0.000 1.019 219 I CB 2.274 39.885 38.000 -0.648 0.000 1.282 219 I HN 0.353 nan 8.210 nan 0.000 0.432 220 V N 6.961 126.400 119.914 -0.792 0.000 2.417 220 V HA 0.516 4.620 4.120 -0.026 0.000 0.291 220 V C -0.796 174.813 176.094 -0.809 0.000 1.024 220 V CA -0.256 61.665 62.300 -0.632 0.000 0.861 220 V CB 1.459 33.107 31.823 -0.292 0.000 0.985 220 V HN 0.460 nan 8.190 nan 0.000 0.436 221 F N 3.952 123.901 119.950 -0.002 0.000 2.522 221 F HA 0.509 5.020 4.527 -0.027 0.000 0.324 221 F C 0.679 176.532 175.800 0.087 0.000 1.077 221 F CA -0.978 57.035 58.000 0.023 0.000 0.944 221 F CB 1.398 40.460 39.000 0.104 0.000 1.175 221 F HN 0.543 nan 8.300 nan 0.000 0.468 222 N N 2.191 121.054 118.700 0.272 0.000 2.525 222 N HA 0.264 4.988 4.740 -0.026 0.000 0.271 222 N C -1.316 174.313 175.510 0.197 0.000 1.194 222 N CA -0.317 52.852 53.050 0.198 0.000 0.964 222 N CB 1.051 39.624 38.487 0.142 0.000 1.126 222 N HN 0.671 nan 8.380 nan 0.000 0.452 223 N N -0.432 118.392 118.700 0.208 0.000 2.371 223 N HA 0.351 5.075 4.740 -0.026 0.000 0.280 223 N C -1.076 174.571 175.510 0.227 0.000 1.084 223 N CA -0.647 52.566 53.050 0.271 0.000 0.892 223 N CB 2.321 41.089 38.487 0.468 0.000 1.653 223 N HN 0.761 nan 8.380 nan 0.000 0.480 224 G N 0.165 109.023 108.800 0.097 0.000 2.453 224 G HA2 0.386 4.330 3.960 -0.026 0.000 0.323 224 G HA3 0.386 4.330 3.960 -0.026 0.000 0.323 224 G C -1.616 173.179 174.900 -0.175 0.000 1.198 224 G CA -0.275 44.726 45.100 -0.166 0.000 0.959 224 G HN 0.436 nan 8.290 nan 0.000 0.482 225 Y N 2.164 122.378 120.300 -0.143 0.000 2.535 225 Y HA 0.570 5.105 4.550 -0.025 0.000 0.349 225 Y C -0.939 174.696 175.900 -0.443 0.000 0.992 225 Y CA -2.194 55.753 58.100 -0.255 0.000 1.248 225 Y CB -0.219 38.228 38.460 -0.021 0.000 1.124 225 Y HN 0.260 nan 8.280 nan 0.000 0.520 226 F N 4.544 124.276 119.950 -0.363 0.000 2.411 226 F HA 0.401 4.913 4.527 -0.025 0.000 0.350 226 F C 0.269 175.706 175.800 -0.605 0.000 1.114 226 F CA -0.354 57.440 58.000 -0.342 0.000 1.135 226 F CB 0.908 39.813 39.000 -0.157 0.000 1.120 226 F HN 0.375 nan 8.300 nan 0.000 0.495 227 E N 4.482 124.500 120.200 -0.304 0.000 2.256 227 E HA 0.361 4.695 4.350 -0.026 0.000 0.267 227 E C -2.621 173.921 176.600 -0.098 0.000 0.892 227 E CA -2.382 53.842 56.400 -0.293 0.000 0.775 227 E CB 2.153 31.637 29.700 -0.361 0.000 1.207 227 E HN 0.211 nan 8.360 nan 0.000 0.420 228 P HA 0.054 nan 4.420 nan 0.000 0.278 228 P C -0.158 177.138 177.300 -0.006 0.000 1.238 228 P CA -0.001 63.088 63.100 -0.019 0.000 0.794 228 P CB 1.309 33.005 31.700 -0.008 0.000 0.955 229 A N 2.661 125.488 122.820 0.012 0.000 1.969 229 A HA 0.010 4.314 4.320 -0.026 0.000 0.218 229 A C 1.190 178.787 177.584 0.022 0.000 1.169 229 A CA 1.785 53.836 52.037 0.023 0.000 0.635 229 A CB -0.758 18.262 19.000 0.033 0.000 0.810 229 A HN 0.748 nan 8.150 nan 0.000 0.445 230 S N -3.731 111.981 115.700 0.020 0.000 2.732 230 S HA 0.602 5.056 4.470 -0.026 0.000 0.293 230 S C 0.329 174.938 174.600 0.015 0.000 1.159 230 S CA 0.429 58.641 58.200 0.019 0.000 0.847 230 S CB 1.272 64.486 63.200 0.023 0.000 1.169 230 S HN 0.634 nan 8.310 nan 0.000 0.501 231 E N -0.180 120.028 120.200 0.014 0.000 2.502 231 E HA 0.205 4.540 4.350 -0.026 0.000 0.194 231 E C 0.355 176.958 176.600 0.005 0.000 1.062 231 E CA 0.147 56.554 56.400 0.012 0.000 0.867 231 E CB -0.540 nan 29.700 nan 0.000 0.888 231 E HN 0.606 nan 8.360 nan 0.000 0.510 232 K N 0.728 121.130 120.400 0.004 0.000 2.436 232 K HA 0.046 4.351 4.320 -0.026 0.000 0.275 232 K C 1.435 178.021 176.600 -0.023 0.000 0.999 232 K CA 0.517 56.798 56.287 -0.009 0.000 0.980 232 K CB 0.823 33.322 32.500 -0.003 0.000 0.919 232 K HN 0.590 nan 8.250 nan 0.000 0.484 233 E N 3.357 123.532 120.200 -0.042 0.000 2.153 233 E HA -0.260 4.075 4.350 -0.026 0.000 0.194 233 E C 1.028 177.577 176.600 -0.086 0.000 0.988 233 E CA 1.365 57.733 56.400 -0.054 0.000 0.811 233 E CB 0.035 29.698 29.700 -0.061 0.000 0.746 233 E HN 0.664 nan 8.360 nan 0.000 0.466 234 E N 1.229 121.344 120.200 -0.141 0.000 2.208 234 E HA -0.183 4.151 4.350 -0.026 0.000 0.193 234 E C 0.948 177.508 176.600 -0.067 0.000 0.988 234 E CA 1.119 57.373 56.400 -0.243 0.000 0.828 234 E CB -0.109 29.250 29.700 -0.569 0.000 0.763 234 E HN 0.287 nan 8.360 nan 0.000 0.478 235 D N 1.271 121.670 120.400 -0.002 0.000 2.162 235 D HA 0.039 4.664 4.640 -0.026 0.000 0.203 235 D C 2.177 178.487 176.300 0.017 0.000 0.967 235 D CA 0.617 54.641 54.000 0.038 0.000 0.840 235 D CB -0.162 40.659 40.800 0.035 0.000 0.972 235 D HN 0.228 nan 8.370 nan 0.000 0.482 236 I N 0.593 121.165 120.570 0.004 0.000 2.252 236 I HA -0.212 3.943 4.170 -0.026 0.000 0.245 236 I C 2.330 178.460 176.117 0.021 0.000 1.102 236 I CA 0.958 62.265 61.300 0.012 0.000 1.385 236 I CB -0.027 37.980 38.000 0.011 0.000 1.064 236 I HN -0.107 nan 8.210 nan 0.000 0.414 237 R N 0.606 121.110 120.500 0.006 0.000 2.096 237 R HA -0.110 4.214 4.340 -0.026 0.000 0.235 237 R C 2.448 178.782 176.300 0.056 0.000 1.127 237 R CA 1.352 57.464 56.100 0.020 0.000 0.968 237 R CB -0.450 29.834 30.300 -0.027 0.000 0.861 237 R HN 0.355 nan 8.270 nan 0.000 0.440 238 A N 0.623 123.472 122.820 0.049 0.000 1.908 238 A HA -0.131 4.173 4.320 -0.026 0.000 0.218 238 A C 2.319 179.913 177.584 0.017 0.000 1.181 238 A CA 1.448 53.517 52.037 0.055 0.000 0.627 238 A CB -0.531 18.497 19.000 0.046 0.000 0.818 238 A HN 0.123 nan 8.150 nan 0.000 0.445 239 V N -0.377 119.537 119.914 -0.000 0.000 2.295 239 V HA -0.255 3.849 4.120 -0.026 0.000 0.246 239 V C 2.623 178.732 176.094 0.024 0.000 1.049 239 V CA 2.348 64.636 62.300 -0.020 0.000 1.024 239 V CB -0.765 31.062 31.823 0.007 0.000 0.648 239 V HN 0.616 nan 8.190 nan 0.000 0.447 240 R N -0.710 119.839 120.500 0.081 0.000 2.091 240 R HA -0.213 4.111 4.340 -0.026 0.000 0.238 240 R C 2.176 178.542 176.300 0.109 0.000 1.136 240 R CA 2.124 58.301 56.100 0.129 0.000 0.959 240 R CB -0.499 29.871 30.300 0.117 0.000 0.856 240 R HN 0.517 nan 8.270 nan 0.000 0.437 241 F N 0.169 120.100 119.950 -0.031 0.000 2.134 241 F HA -0.241 4.270 4.527 -0.026 0.000 0.299 241 F C 1.885 177.622 175.800 -0.104 0.000 1.097 241 F CA 1.452 59.413 58.000 -0.064 0.000 1.264 241 F CB -0.049 38.882 39.000 -0.116 0.000 1.001 241 F HN 0.004 nan 8.300 nan 0.000 0.479 242 M N -0.425 119.000 119.600 -0.292 0.000 2.132 242 M HA -0.186 4.278 4.480 -0.026 0.000 0.263 242 M C 2.273 178.195 176.300 -0.630 0.000 1.065 242 M CA 1.826 56.704 55.300 -0.703 0.000 1.122 242 M CB -1.842 29.974 32.600 -1.307 0.000 1.365 242 M HN 0.339 nan 8.290 nan 0.000 0.411 243 H N 0.637 119.498 119.070 -0.348 0.000 2.319 243 H HA -0.118 4.422 4.556 -0.027 0.000 0.299 243 H C 1.980 177.205 175.328 -0.172 0.000 1.092 243 H CA 2.198 58.209 56.048 -0.062 0.000 1.302 243 H CB -0.073 29.786 29.762 0.161 0.000 1.373 243 H HN 0.442 nan 8.280 nan 0.000 0.497 244 Q N -1.568 118.069 119.800 -0.272 0.000 2.170 244 Q HA -0.118 4.206 4.340 -0.026 0.000 0.203 244 Q C 1.727 177.568 176.000 -0.265 0.000 0.976 244 Q CA 1.436 57.073 55.803 -0.277 0.000 0.858 244 Q CB -0.055 28.617 28.738 -0.111 0.000 0.907 244 Q HN 0.469 nan 8.270 nan 0.000 0.433 245 F N 0.783 120.383 119.950 -0.583 0.000 2.243 245 F HA 0.095 4.607 4.527 -0.026 0.000 0.287 245 F C 1.501 177.087 175.800 -0.357 0.000 1.067 245 F CA 0.843 58.568 58.000 -0.459 0.000 1.304 245 F CB -0.093 38.401 39.000 -0.844 0.000 1.087 245 F HN -0.098 nan 8.300 nan 0.000 0.513 246 N N 0.321 118.557 118.700 -0.774 0.000 2.409 246 N HA -0.042 4.682 4.740 -0.026 0.000 0.179 246 N C 0.017 175.093 175.510 -0.723 0.000 1.032 246 N CA 0.486 52.828 53.050 -1.180 0.000 0.898 246 N CB -0.179 37.887 38.487 -0.702 0.000 0.971 246 N HN 0.199 nan 8.380 nan 0.000 0.441 247 N N -0.679 117.769 118.700 -0.420 0.000 2.604 247 N HA 0.070 4.794 4.740 -0.026 0.000 0.297 247 N C 0.896 176.188 175.510 -0.364 0.000 1.266 247 N CA -0.515 52.359 53.050 -0.292 0.000 0.961 247 N CB -0.058 38.273 38.487 -0.259 0.000 1.166 247 N HN 0.050 nan 8.380 nan 0.000 0.601 248 Y N -0.700 119.518 120.300 -0.137 0.000 2.219 248 Y HA -0.037 4.497 4.550 -0.026 0.000 0.283 248 Y C -1.238 174.423 175.900 -0.398 0.000 1.191 248 Y CA 1.105 58.939 58.100 -0.443 0.000 1.199 248 Y CB -2.316 35.999 38.460 -0.242 0.000 0.972 248 Y HN 0.443 nan 8.280 nan 0.000 0.527 249 P HA -0.196 nan 4.420 nan 0.000 0.218 249 P C 1.881 179.098 177.300 -0.138 0.000 1.148 249 P CA 1.467 64.502 63.100 -0.108 0.000 0.822 249 P CB -0.129 31.459 31.700 -0.186 0.000 0.784 250 L N -2.019 119.084 121.223 -0.200 0.000 2.127 250 L HA -0.129 4.195 4.340 -0.026 0.000 0.211 250 L C 1.715 178.351 176.870 -0.390 0.000 1.089 250 L CA 2.020 56.727 54.840 -0.221 0.000 0.757 250 L CB -0.966 40.906 42.059 -0.311 0.000 0.899 250 L HN -0.107 nan 8.230 nan 0.000 0.434 251 F N -2.386 117.443 119.950 -0.202 0.000 2.602 251 F HA 0.157 4.668 4.527 -0.026 0.000 0.284 251 F C 1.995 177.616 175.800 -0.297 0.000 1.111 251 F CA 0.176 58.045 58.000 -0.219 0.000 1.405 251 F CB -0.164 38.686 39.000 -0.250 0.000 1.121 251 F HN -0.150 nan 8.300 nan 0.000 0.603 252 L N -0.285 120.772 121.223 -0.277 0.000 2.179 252 L HA -0.097 4.227 4.340 -0.026 0.000 0.208 252 L C 1.932 178.501 176.870 -0.502 0.000 1.096 252 L CA 0.894 55.483 54.840 -0.419 0.000 0.779 252 L CB -0.506 41.163 42.059 -0.650 0.000 0.922 252 L HN 0.161 nan 8.230 nan 0.000 0.443 253 N N -0.003 118.502 118.700 -0.325 0.000 2.084 253 N HA -0.140 4.584 4.740 -0.026 0.000 0.190 253 N C -0.950 174.536 175.510 -0.040 0.000 1.030 253 N CA 1.500 54.554 53.050 0.006 0.000 0.849 253 N CB -0.532 38.048 38.487 0.155 0.000 1.012 253 N HN 0.059 nan 8.380 nan 0.000 0.423 254 P HA -0.131 nan 4.420 nan 0.000 0.214 254 P C 1.191 178.419 177.300 -0.120 0.000 1.163 254 P CA 1.213 64.188 63.100 -0.209 0.000 0.889 254 P CB 0.052 31.529 31.700 -0.372 0.000 0.790 255 I N -2.689 117.796 120.570 -0.141 0.000 2.179 255 I HA -0.277 3.878 4.170 -0.026 0.000 0.242 255 I C 2.136 178.089 176.117 -0.273 0.000 1.088 255 I CA 1.777 62.951 61.300 -0.209 0.000 1.357 255 I CB -0.543 37.293 38.000 -0.273 0.000 1.051 255 I HN -0.023 nan 8.210 nan 0.000 0.409 256 Y N -0.180 120.094 120.300 -0.045 0.000 2.448 256 Y HA 0.074 4.608 4.550 -0.027 0.000 0.289 256 Y C 2.233 178.180 175.900 0.079 0.000 1.114 256 Y CA 0.472 58.596 58.100 0.040 0.000 1.235 256 Y CB 0.199 38.727 38.460 0.114 0.000 1.045 256 Y HN -0.029 nan 8.280 nan 0.000 0.554 257 R N -1.257 119.367 120.500 0.207 0.000 2.487 257 R HA 0.265 4.589 4.340 -0.026 0.000 0.272 257 R C 1.063 177.413 176.300 0.084 0.000 0.928 257 R CA 0.578 56.777 56.100 0.165 0.000 1.077 257 R CB 1.044 31.469 30.300 0.208 0.000 1.265 257 R HN 0.256 nan 8.270 nan 0.000 0.537 258 G N 1.888 110.711 108.800 0.038 0.000 2.147 258 G HA2 -0.249 3.695 3.960 -0.026 0.000 0.244 258 G HA3 -0.249 3.695 3.960 -0.026 0.000 0.244 258 G C -0.438 174.465 174.900 0.006 0.000 1.005 258 G CA 0.639 45.743 45.100 0.007 0.000 0.713 258 G HN 0.365 nan 8.290 nan 0.000 0.515 259 D N -1.977 118.420 120.400 -0.006 0.000 2.639 259 D HA 0.503 5.127 4.640 -0.026 0.000 0.271 259 D C -0.248 176.007 176.300 -0.075 0.000 1.254 259 D CA -0.653 53.356 54.000 0.016 0.000 0.810 259 D CB 0.699 41.570 40.800 0.119 0.000 1.351 259 D HN -0.053 nan 8.370 nan 0.000 0.427 260 Y N 0.425 120.787 120.300 0.104 0.000 2.357 260 Y HA 0.281 4.815 4.550 -0.027 0.000 0.340 260 Y C -1.396 174.530 175.900 0.044 0.000 1.260 260 Y CA -1.049 57.061 58.100 0.016 0.000 1.425 260 Y CB -0.112 38.303 38.460 -0.074 0.000 1.326 260 Y HN 0.083 nan 8.280 nan 0.000 0.580 261 P HA -0.034 nan 4.420 nan 0.000 0.267 261 P C 0.271 177.653 177.300 0.138 0.000 1.200 261 P CA 0.134 63.324 63.100 0.150 0.000 0.772 261 P CB 0.520 32.285 31.700 0.108 0.000 0.855 262 E N 2.628 122.898 120.200 0.117 0.000 2.153 262 E HA -0.155 4.179 4.350 -0.026 0.000 0.194 262 E C 1.197 177.860 176.600 0.105 0.000 0.988 262 E CA 1.147 57.606 56.400 0.100 0.000 0.811 262 E CB -0.719 29.029 29.700 0.080 0.000 0.746 262 E HN 0.362 nan 8.360 nan 0.000 0.466 263 L N 0.977 122.282 121.223 0.136 0.000 2.313 263 L HA -0.059 4.265 4.340 -0.026 0.000 0.214 263 L C 2.413 179.465 176.870 0.303 0.000 1.119 263 L CA 0.184 55.151 54.840 0.212 0.000 0.809 263 L CB -0.091 42.137 42.059 0.281 0.000 0.933 263 L HN 0.069 nan 8.230 nan 0.000 0.449 264 V N 0.199 120.234 119.914 0.202 0.000 2.358 264 V HA -0.257 3.848 4.120 -0.026 0.000 0.246 264 V C 2.391 178.506 176.094 0.036 0.000 1.047 264 V CA 1.504 63.914 62.300 0.184 0.000 1.035 264 V CB -0.271 31.633 31.823 0.134 0.000 0.658 264 V HN 0.335 nan 8.190 nan 0.000 0.452 265 L N -0.329 120.897 121.223 0.005 0.000 2.046 265 L HA -0.219 4.105 4.340 -0.026 0.000 0.208 265 L C 2.568 179.376 176.870 -0.104 0.000 1.077 265 L CA 1.764 56.553 54.840 -0.085 0.000 0.747 265 L CB -0.642 41.420 42.059 0.006 0.000 0.896 265 L HN 0.381 nan 8.230 nan 0.000 0.432 266 E N -0.505 119.688 120.200 -0.012 0.000 2.118 266 E HA -0.263 4.072 4.350 -0.026 0.000 0.195 266 E C 1.986 178.555 176.600 -0.052 0.000 0.992 266 E CA 1.518 57.901 56.400 -0.028 0.000 0.804 266 E CB -0.117 29.594 29.700 0.018 0.000 0.741 266 E HN 0.479 nan 8.360 nan 0.000 0.458 267 F N -0.075 119.766 119.950 -0.181 0.000 2.187 267 F HA 0.033 4.544 4.527 -0.026 0.000 0.295 267 F C 1.717 177.264 175.800 -0.421 0.000 1.091 267 F CA 1.167 59.013 58.000 -0.256 0.000 1.308 267 F CB 0.301 39.198 39.000 -0.171 0.000 1.030 267 F HN -0.065 nan 8.300 nan 0.000 0.487 268 A N -0.165 122.186 122.820 -0.783 0.000 2.585 268 A HA 0.239 4.543 4.320 -0.026 0.000 0.266 268 A C 1.778 178.718 177.584 -1.073 0.000 1.178 268 A CA -0.358 50.897 52.037 -1.304 0.000 0.966 268 A CB -0.502 17.468 19.000 -1.716 0.000 1.170 268 A HN 0.358 nan 8.150 nan 0.000 0.558 269 R N 0.627 120.697 120.500 -0.716 0.000 2.105 269 R HA -0.211 4.114 4.340 -0.026 0.000 0.239 269 R C 1.796 177.777 176.300 -0.531 0.000 1.135 269 R CA 1.977 57.772 56.100 -0.508 0.000 0.967 269 R CB -0.046 30.085 30.300 -0.283 0.000 0.861 269 R HN 0.433 nan 8.270 nan 0.000 0.442 270 E N -0.276 119.494 120.200 -0.718 0.000 2.265 270 E HA -0.195 4.139 4.350 -0.026 0.000 0.196 270 E C 0.893 177.123 176.600 -0.616 0.000 0.996 270 E CA 1.452 57.469 56.400 -0.638 0.000 0.832 270 E CB -0.132 29.128 29.700 -0.734 0.000 0.756 270 E HN 0.505 nan 8.360 nan 0.000 0.491 271 Y N -0.558 119.351 120.300 -0.652 0.000 2.497 271 Y HA 0.313 4.847 4.550 -0.027 0.000 0.265 271 Y C 0.712 176.387 175.900 -0.374 0.000 1.111 271 Y CA -0.337 57.330 58.100 -0.723 0.000 1.288 271 Y CB -0.139 37.797 38.460 -0.873 0.000 1.082 271 Y HN -0.078 nan 8.280 nan 0.000 0.536 272 L N 2.580 123.618 121.223 -0.308 0.000 2.436 272 L HA 0.233 4.557 4.340 -0.026 0.000 0.265 272 L C -2.033 174.786 176.870 -0.085 0.000 1.168 272 L CA -2.018 52.672 54.840 -0.249 0.000 0.815 272 L CB 0.341 42.070 42.059 -0.551 0.000 1.109 272 L HN -0.130 nan 8.230 nan 0.000 0.462 273 P HA -0.026 nan 4.420 nan 0.000 0.267 273 P C -0.816 176.528 177.300 0.073 0.000 1.200 273 P CA -0.140 62.973 63.100 0.022 0.000 0.772 273 P CB 0.245 31.947 31.700 0.003 0.000 0.855 274 E N 2.758 122.988 120.200 0.051 0.000 2.765 274 E HA -0.159 4.175 4.350 -0.026 0.000 0.256 274 E C 0.425 177.034 176.600 0.014 0.000 0.935 274 E CA 0.576 56.995 56.400 0.032 0.000 0.954 274 E CB -0.453 29.257 29.700 0.018 0.000 0.908 274 E HN 0.433 nan 8.360 nan 0.000 0.500 275 N N 1.331 120.010 118.700 -0.035 0.000 2.741 275 N HA -0.282 4.442 4.740 -0.026 0.000 0.251 275 N C 0.665 176.099 175.510 -0.126 0.000 1.112 275 N CA 1.351 54.342 53.050 -0.099 0.000 0.750 275 N CB -1.856 36.604 38.487 -0.045 0.000 1.119 275 N HN 0.675 nan 8.380 nan 0.000 0.561 276 Y N 0.275 120.520 120.300 -0.092 0.000 2.241 276 Y HA -0.117 4.417 4.550 -0.026 0.000 0.286 276 Y C 2.151 178.074 175.900 0.038 0.000 1.166 276 Y CA 1.829 59.807 58.100 -0.202 0.000 1.203 276 Y CB -0.386 37.786 38.460 -0.480 0.000 0.977 276 Y HN 0.103 nan 8.280 nan 0.000 0.529 277 K N 0.414 120.282 120.400 -0.885 0.000 2.365 277 K HA -0.131 4.173 4.320 -0.026 0.000 0.199 277 K C 0.901 177.399 176.600 -0.171 0.000 1.045 277 K CA 1.124 57.083 56.287 -0.547 0.000 0.962 277 K CB -0.138 31.969 32.500 -0.654 0.000 0.759 277 K HN 0.337 nan 8.250 nan 0.000 0.469 278 D N 1.368 121.694 120.400 -0.123 0.000 2.221 278 D HA -0.156 4.468 4.640 -0.026 0.000 0.204 278 D C 0.919 177.233 176.300 0.023 0.000 0.982 278 D CA 1.060 55.038 54.000 -0.037 0.000 0.857 278 D CB -0.019 40.768 40.800 -0.022 0.000 0.934 278 D HN 0.261 nan 8.370 nan 0.000 0.475 279 D N -0.633 119.828 120.400 0.101 0.000 2.349 279 D HA 0.003 4.627 4.640 -0.026 0.000 0.215 279 D C 1.914 178.256 176.300 0.069 0.000 1.016 279 D CA 0.040 54.108 54.000 0.113 0.000 0.870 279 D CB 0.165 41.091 40.800 0.211 0.000 0.917 279 D HN 0.154 nan 8.370 nan 0.000 0.524 280 M N 0.765 120.406 119.600 0.068 0.000 2.175 280 M HA -0.113 4.351 4.480 -0.026 0.000 0.264 280 M C 2.380 178.682 176.300 0.003 0.000 1.063 280 M CA 0.862 56.181 55.300 0.032 0.000 1.119 280 M CB -0.908 31.706 32.600 0.023 0.000 1.377 280 M HN 0.004 nan 8.290 nan 0.000 0.415 281 S N 1.133 116.834 115.700 0.002 0.000 2.382 281 S HA -0.157 4.297 4.470 -0.026 0.000 0.228 281 S C 1.612 176.209 174.600 -0.006 0.000 1.027 281 S CA 1.535 59.733 58.200 -0.003 0.000 0.991 281 S CB -0.321 62.877 63.200 -0.003 0.000 0.823 281 S HN 0.558 nan 8.310 nan 0.000 0.469 282 E N 1.343 121.540 120.200 -0.004 0.000 2.216 282 E HA 0.019 4.354 4.350 -0.026 0.000 0.192 282 E C 2.121 178.713 176.600 -0.013 0.000 0.988 282 E CA 0.616 57.010 56.400 -0.010 0.000 0.834 282 E CB -0.768 28.927 29.700 -0.008 0.000 0.772 282 E HN 0.640 nan 8.360 nan 0.000 0.479 283 I N 1.554 122.117 120.570 -0.011 0.000 2.454 283 I HA -0.243 3.911 4.170 -0.026 0.000 0.254 283 I C 2.220 178.332 176.117 -0.008 0.000 1.156 283 I CA 1.140 62.439 61.300 -0.002 0.000 1.433 283 I CB -0.261 37.725 38.000 -0.024 0.000 1.082 283 I HN 0.042 nan 8.210 nan 0.000 0.432 284 Q N 0.645 120.428 119.800 -0.029 0.000 2.515 284 Q HA -0.104 4.221 4.340 -0.026 0.000 0.214 284 Q C 0.381 176.346 176.000 -0.057 0.000 0.971 284 Q CA 0.023 55.794 55.803 -0.054 0.000 0.952 284 Q CB -0.282 28.437 28.738 -0.033 0.000 0.999 284 Q HN 0.304 nan 8.270 nan 0.000 0.524 285 E N 2.779 122.953 120.200 -0.044 0.000 3.131 285 E HA -0.161 4.173 4.350 -0.026 0.000 0.258 285 E C -0.375 176.186 176.600 -0.066 0.000 0.901 285 E CA 0.541 56.909 56.400 -0.054 0.000 0.964 285 E CB 0.244 29.898 29.700 -0.078 0.000 0.903 285 E HN -0.024 nan 8.360 nan 0.000 0.537 286 K N 5.435 125.806 120.400 -0.049 0.000 2.447 286 K HA 0.077 4.381 4.320 -0.026 0.000 0.281 286 K C 0.210 176.788 176.600 -0.037 0.000 1.031 286 K CA -0.179 56.083 56.287 -0.043 0.000 1.019 286 K CB 0.067 32.569 32.500 0.004 0.000 0.918 286 K HN 0.608 nan 8.250 nan 0.000 0.476 287 I N 0.601 121.144 120.570 -0.045 0.000 2.676 287 I HA 0.263 4.418 4.170 -0.026 0.000 0.309 287 I C 0.030 176.169 176.117 0.036 0.000 0.990 287 I CA -0.836 60.443 61.300 -0.035 0.000 1.168 287 I CB 1.570 39.540 38.000 -0.050 0.000 1.343 287 I HN 0.517 nan 8.210 nan 0.000 0.482 288 D N 2.331 122.752 120.400 0.035 0.000 2.262 288 D HA 0.149 4.773 4.640 -0.026 0.000 0.212 288 D C -0.051 176.446 176.300 0.329 0.000 0.964 288 D CA 1.419 55.531 54.000 0.188 0.000 0.875 288 D CB 0.319 41.271 40.800 0.252 0.000 0.996 288 D HN 0.569 nan 8.370 nan 0.000 0.497 289 F N -1.285 118.756 119.950 0.152 0.000 2.645 289 F HA 0.599 5.111 4.527 -0.025 0.000 0.310 289 F C -1.343 174.573 175.800 0.193 0.000 1.102 289 F CA -1.391 56.737 58.000 0.214 0.000 0.952 289 F CB 1.271 40.480 39.000 0.348 0.000 1.326 289 F HN -0.409 nan 8.300 nan 0.000 0.456 290 V N 1.950 122.096 119.914 0.386 0.000 2.384 290 V HA 0.711 4.816 4.120 -0.026 0.000 0.287 290 V C 0.302 176.643 176.094 0.411 0.000 1.020 290 V CA -0.464 62.001 62.300 0.276 0.000 0.850 290 V CB 1.275 33.261 31.823 0.273 0.000 0.987 290 V HN 1.124 nan 8.190 nan 0.000 0.436 291 G N 5.392 114.354 108.800 0.271 0.000 2.322 291 G HA2 0.641 4.585 3.960 -0.026 0.000 0.309 291 G HA3 0.641 4.585 3.960 -0.026 0.000 0.309 291 G C -0.852 174.164 174.900 0.193 0.000 1.121 291 G CA -0.449 44.825 45.100 0.288 0.000 0.886 291 G HN 0.597 nan 8.290 nan 0.000 0.447 292 L N 2.665 124.034 121.223 0.243 0.000 2.333 292 L HA 0.381 4.705 4.340 -0.026 0.000 0.280 292 L C -0.595 176.402 176.870 0.212 0.000 1.004 292 L CA -1.181 53.820 54.840 0.269 0.000 0.820 292 L CB 1.778 44.018 42.059 0.301 0.000 1.247 292 L HN 0.347 nan 8.230 nan 0.000 0.416 293 N N 2.140 120.957 118.700 0.196 0.000 2.473 293 N HA 0.498 5.222 4.740 -0.026 0.000 0.291 293 N C -1.350 174.286 175.510 0.210 0.000 1.083 293 N CA -0.254 52.874 53.050 0.130 0.000 0.951 293 N CB 1.667 40.221 38.487 0.112 0.000 1.164 293 N HN 0.439 nan 8.380 nan 0.000 0.480 294 Y N 1.048 121.295 120.300 -0.088 0.000 2.442 294 Y HA 0.318 4.852 4.550 -0.027 0.000 0.330 294 Y C -1.141 174.609 175.900 -0.250 0.000 1.100 294 Y CA -0.509 57.582 58.100 -0.016 0.000 1.034 294 Y CB 0.719 39.257 38.460 0.130 0.000 1.285 294 Y HN 0.596 nan 8.280 nan 0.000 0.440 295 Y N 1.827 121.658 120.300 -0.782 0.000 2.728 295 Y HA 0.314 4.849 4.550 -0.026 0.000 0.267 295 Y C 0.635 176.234 175.900 -0.502 0.000 1.169 295 Y CA 0.586 58.468 58.100 -0.364 0.000 1.168 295 Y CB 0.989 39.325 38.460 -0.207 0.000 1.370 295 Y HN 0.539 nan 8.280 nan 0.000 0.482 296 S N -0.551 114.699 115.700 -0.750 0.000 2.625 296 S HA 0.816 5.270 4.470 -0.026 0.000 0.271 296 S C -0.561 173.842 174.600 -0.329 0.000 1.161 296 S CA -0.269 57.713 58.200 -0.363 0.000 0.820 296 S CB 1.635 64.622 63.200 -0.356 0.000 1.137 296 S HN 0.311 nan 8.310 nan 0.000 0.470 297 G N 0.207 108.854 108.800 -0.256 0.000 2.473 297 G HA2 0.730 4.675 3.960 -0.026 0.000 0.321 297 G HA3 0.730 4.675 3.960 -0.026 0.000 0.321 297 G C -1.558 172.990 174.900 -0.588 0.000 1.200 297 G CA -0.583 44.370 45.100 -0.245 0.000 0.963 297 G HN 0.742 nan 8.290 nan 0.000 0.483 298 H N 0.076 119.085 119.070 -0.101 0.000 2.947 298 H HA 0.300 4.840 4.556 -0.026 0.000 0.354 298 H C -1.329 174.050 175.328 0.085 0.000 1.085 298 H CA -0.563 55.540 56.048 0.092 0.000 1.253 298 H CB 2.443 32.394 29.762 0.315 0.000 1.757 298 H HN 0.427 nan 8.280 nan 0.000 0.523 299 L N 3.944 125.304 121.223 0.228 0.000 2.289 299 L HA 0.468 4.792 4.340 -0.026 0.000 0.285 299 L C -0.320 176.644 176.870 0.157 0.000 1.049 299 L CA -0.445 54.472 54.840 0.127 0.000 0.804 299 L CB 0.907 43.020 42.059 0.090 0.000 1.195 299 L HN 0.477 nan 8.230 nan 0.000 0.428 300 V N 1.949 121.901 119.914 0.063 0.000 3.102 300 V HA 0.859 4.963 4.120 -0.026 0.000 0.312 300 V C -1.073 175.008 176.094 -0.023 0.000 1.135 300 V CA -0.885 61.394 62.300 -0.036 0.000 1.022 300 V CB 1.890 33.606 31.823 -0.178 0.000 1.056 300 V HN 0.901 nan 8.190 nan 0.000 0.436 301 K N 1.331 121.706 120.400 -0.041 0.000 2.536 301 K HA 0.638 4.943 4.320 -0.026 0.000 0.269 301 K C -1.263 175.350 176.600 0.022 0.000 0.965 301 K CA -0.716 55.579 56.287 0.013 0.000 0.860 301 K CB 2.187 34.703 32.500 0.028 0.000 1.423 301 K HN 0.686 nan 8.250 nan 0.000 0.438 302 F N 1.992 121.899 119.950 -0.071 0.000 2.506 302 F HA 0.276 4.787 4.527 -0.027 0.000 0.351 302 F C -0.444 175.316 175.800 -0.067 0.000 1.136 302 F CA 0.915 58.866 58.000 -0.081 0.000 1.298 302 F CB 0.822 39.782 39.000 -0.067 0.000 1.145 302 F HN 0.750 nan 8.300 nan 0.000 0.593 303 D N 7.003 126.815 120.400 -0.980 0.000 2.300 303 D HA 0.192 4.816 4.640 -0.026 0.000 0.218 303 D C -2.391 173.415 176.300 -0.822 0.000 1.326 303 D CA -1.429 52.163 54.000 -0.679 0.000 0.942 303 D CB 1.534 42.144 40.800 -0.317 0.000 1.495 303 D HN 0.192 nan 8.370 nan 0.000 0.545 304 P HA -0.014 nan 4.420 nan 0.000 0.234 304 P C 0.541 177.691 177.300 -0.250 0.000 1.167 304 P CA 0.668 63.471 63.100 -0.495 0.000 0.763 304 P CB 0.362 31.924 31.700 -0.230 0.000 0.835 305 D N -0.499 119.770 120.400 -0.218 0.000 2.355 305 D HA 0.090 4.714 4.640 -0.026 0.000 0.206 305 D C 0.785 177.018 176.300 -0.111 0.000 1.010 305 D CA -0.126 53.800 54.000 -0.124 0.000 0.875 305 D CB -0.518 40.229 40.800 -0.087 0.000 0.966 305 D HN 0.007 nan 8.370 nan 0.000 0.512 306 A N 1.289 124.013 122.820 -0.159 0.000 2.371 306 A HA 0.474 4.778 4.320 -0.026 0.000 0.257 306 A C -2.174 175.345 177.584 -0.107 0.000 1.089 306 A CA -1.191 50.773 52.037 -0.121 0.000 0.794 306 A CB -0.041 18.870 19.000 -0.149 0.000 1.029 306 A HN 0.176 nan 8.150 nan 0.000 0.488 307 P HA 0.314 nan 4.420 nan 0.000 0.271 307 P C 0.442 177.660 177.300 -0.137 0.000 1.216 307 P CA 1.274 64.375 63.100 0.002 0.000 0.771 307 P CB 1.313 33.072 31.700 0.099 0.000 0.864 308 A N 3.310 125.971 122.820 -0.265 0.000 3.553 308 A HA -0.280 4.024 4.320 -0.026 0.000 0.261 308 A C 0.886 178.084 177.584 -0.642 0.000 1.096 308 A CA 1.365 52.901 52.037 -0.834 0.000 1.308 308 A CB -2.735 15.630 19.000 -1.059 0.000 1.084 308 A HN 0.592 nan 8.150 nan 0.000 0.914 309 K N -2.777 117.397 120.400 -0.376 0.000 3.129 309 K HA -0.166 4.138 4.320 -0.026 0.000 0.273 309 K C -0.351 176.016 176.600 -0.388 0.000 1.123 309 K CA 0.976 57.030 56.287 -0.387 0.000 0.800 309 K CB -2.118 30.217 32.500 -0.275 0.000 1.238 309 K HN 1.173 nan 8.250 nan 0.000 0.492 310 V N 0.429 120.155 119.914 -0.315 0.000 2.760 310 V HA 0.557 4.662 4.120 -0.026 0.000 0.309 310 V C -0.181 175.784 176.094 -0.215 0.000 1.077 310 V CA -0.437 61.715 62.300 -0.247 0.000 0.910 310 V CB 2.036 33.725 31.823 -0.224 0.000 1.008 310 V HN 0.293 nan 8.190 nan 0.000 0.424 311 S N 3.513 119.096 115.700 -0.195 0.000 2.548 311 S HA 0.819 5.273 4.470 -0.026 0.000 0.286 311 S C -0.926 173.597 174.600 -0.128 0.000 1.098 311 S CA -0.578 57.556 58.200 -0.110 0.000 0.930 311 S CB 1.492 64.674 63.200 -0.028 0.000 1.070 311 S HN 0.311 nan 8.310 nan 0.000 0.480 312 F N 1.446 121.421 119.950 0.042 0.000 2.450 312 F HA 0.548 5.058 4.527 -0.027 0.000 0.339 312 F C 0.698 176.541 175.800 0.071 0.000 1.146 312 F CA -0.208 57.842 58.000 0.083 0.000 1.267 312 F CB 1.265 40.328 39.000 0.105 0.000 1.178 312 F HN 0.560 nan 8.300 nan 0.000 0.585 313 V N 0.211 120.286 119.914 0.268 0.000 2.760 313 V HA 0.761 4.865 4.120 -0.026 0.000 0.309 313 V C -0.415 175.782 176.094 0.171 0.000 1.077 313 V CA -0.455 61.949 62.300 0.174 0.000 0.910 313 V CB 1.011 32.897 31.823 0.105 0.000 1.008 313 V HN 0.941 nan 8.190 nan 0.000 0.424 314 E N 4.905 125.186 120.200 0.135 0.000 2.390 314 E HA 0.651 4.985 4.350 -0.026 0.000 0.261 314 E C -0.212 176.446 176.600 0.097 0.000 1.076 314 E CA -0.326 56.145 56.400 0.119 0.000 0.905 314 E CB 0.685 30.442 29.700 0.096 0.000 0.984 314 E HN 0.886 nan 8.360 nan 0.000 0.427 315 R N -0.612 119.943 120.500 0.092 0.000 2.744 315 R HA 0.513 4.837 4.340 -0.026 0.000 0.279 315 R C -0.403 175.940 176.300 0.072 0.000 0.977 315 R CA -0.023 56.122 56.100 0.076 0.000 0.906 315 R CB 2.076 32.420 30.300 0.073 0.000 1.197 315 R HN 0.740 nan 8.270 nan 0.000 0.463 316 D N 3.816 124.254 120.400 0.063 0.000 2.671 316 D HA 0.292 4.916 4.640 -0.026 0.000 0.228 316 D C -0.017 176.323 176.300 0.067 0.000 1.102 316 D CA 0.263 54.300 54.000 0.061 0.000 1.044 316 D CB -0.239 nan 40.800 nan 0.000 1.113 316 D HN 0.148 nan 8.370 nan 0.000 0.480 317 L N 0.230 121.500 121.223 0.078 0.000 2.341 317 L HA 0.557 4.881 4.340 -0.026 0.000 0.267 317 L C -2.000 174.934 176.870 0.106 0.000 1.009 317 L CA -2.237 52.657 54.840 0.090 0.000 0.819 317 L CB 2.675 44.791 42.059 0.095 0.000 1.323 317 L HN 0.130 nan 8.230 nan 0.000 0.425 318 P HA 0.104 nan 4.420 nan 0.000 0.264 318 P C -1.325 176.087 177.300 0.186 0.000 1.193 318 P CA 0.107 63.297 63.100 0.149 0.000 0.763 318 P CB 0.545 32.341 31.700 0.161 0.000 0.810 319 K N 1.045 121.552 120.400 0.178 0.000 2.340 319 K HA 0.472 4.776 4.320 -0.026 0.000 0.244 319 K C 0.674 177.356 176.600 0.137 0.000 0.973 319 K CA -0.698 55.683 56.287 0.157 0.000 0.828 319 K CB 1.850 34.413 32.500 0.104 0.000 1.226 319 K HN 0.453 nan 8.250 nan 0.000 0.437 320 T N -2.184 112.361 114.554 -0.014 0.000 2.810 320 T HA 0.279 4.613 4.350 -0.026 0.000 0.277 320 T C 1.349 175.863 174.700 -0.310 0.000 0.973 320 T CA -0.221 61.671 62.100 -0.346 0.000 0.949 320 T CB 1.122 69.561 68.868 -0.714 0.000 1.075 320 T HN 0.558 nan 8.240 nan 0.000 0.537 321 A N 0.321 122.875 122.820 -0.443 0.000 2.076 321 A HA -0.019 4.285 4.320 -0.026 0.000 0.220 321 A C 2.242 179.599 177.584 -0.378 0.000 1.160 321 A CA 1.219 53.068 52.037 -0.314 0.000 0.653 321 A CB -0.935 17.884 19.000 -0.302 0.000 0.801 321 A HN 0.772 nan 8.150 nan 0.000 0.455 322 M N -1.804 117.432 119.600 -0.607 0.000 2.562 322 M HA 0.100 4.564 4.480 -0.026 0.000 0.257 322 M C 1.591 177.571 176.300 -0.533 0.000 1.099 322 M CA 1.078 55.907 55.300 -0.784 0.000 1.099 322 M CB -0.997 30.552 32.600 -1.751 0.000 1.427 322 M HN 0.803 nan 8.290 nan 0.000 0.489 323 G N -0.368 108.258 108.800 -0.290 0.000 2.141 323 G HA2 -0.183 3.761 3.960 -0.026 0.000 0.242 323 G HA3 -0.183 3.761 3.960 -0.026 0.000 0.242 323 G C -0.592 174.400 174.900 0.153 0.000 0.982 323 G CA -0.351 44.723 45.100 -0.044 0.000 0.662 323 G HN 0.400 nan 8.290 nan 0.000 0.527 324 W N 2.026 123.311 121.300 -0.025 0.000 2.335 324 W HA 0.579 5.222 4.660 -0.028 0.000 0.306 324 W C 0.544 177.073 176.519 0.017 0.000 1.216 324 W CA -1.655 55.681 57.345 -0.014 0.000 1.237 324 W CB 0.121 29.577 29.460 -0.007 0.000 1.243 324 W HN 0.241 nan 8.180 nan 0.000 0.493 325 E N 2.953 123.275 120.200 0.202 0.000 2.366 325 E HA 0.112 4.447 4.350 -0.026 0.000 0.266 325 E C -0.068 176.661 176.600 0.215 0.000 1.015 325 E CA -0.061 56.434 56.400 0.157 0.000 0.906 325 E CB 0.871 30.614 29.700 0.072 0.000 0.979 325 E HN 0.254 nan 8.360 nan 0.000 0.443 326 I N 3.719 124.459 120.570 0.283 0.000 2.347 326 I HA 0.040 4.194 4.170 -0.026 0.000 0.294 326 I C -0.440 175.832 176.117 0.258 0.000 1.090 326 I CA -0.276 61.251 61.300 0.378 0.000 1.314 326 I CB 0.373 38.642 38.000 0.449 0.000 1.423 326 I HN 0.227 nan 8.210 nan 0.000 0.503 327 V N 8.521 128.604 119.914 0.282 0.000 2.383 327 V HA 0.182 4.286 4.120 -0.026 0.000 0.261 327 V C -1.741 174.452 176.094 0.165 0.000 0.987 327 V CA -0.951 61.483 62.300 0.223 0.000 0.853 327 V CB 0.975 32.972 31.823 0.289 0.000 1.095 327 V HN 0.550 nan 8.190 nan 0.000 0.461 328 P HA -0.182 nan 4.420 nan 0.000 0.220 328 P C 1.532 178.686 177.300 -0.245 0.000 1.144 328 P CA 1.103 63.826 63.100 -0.627 0.000 0.800 328 P CB 0.298 31.628 31.700 -0.616 0.000 0.772 329 E N -0.444 119.698 120.200 -0.097 0.000 2.482 329 E HA -0.034 4.300 4.350 -0.026 0.000 0.196 329 E C 1.923 178.363 176.600 -0.267 0.000 1.047 329 E CA 1.139 57.490 56.400 -0.082 0.000 0.869 329 E CB -1.270 28.421 29.700 -0.016 0.000 0.836 329 E HN 0.194 nan 8.360 nan 0.000 0.520 330 G N 1.863 110.469 108.800 -0.323 0.000 2.422 330 G HA2 -0.192 3.753 3.960 -0.026 0.000 0.218 330 G HA3 -0.192 3.753 3.960 -0.026 0.000 0.218 330 G C 1.566 176.046 174.900 -0.701 0.000 1.140 330 G CA 0.516 45.261 45.100 -0.592 0.000 0.775 330 G HN 0.334 nan 8.290 nan 0.000 0.545 331 I N -0.835 119.292 120.570 -0.738 0.000 2.439 331 I HA -0.056 4.098 4.170 -0.026 0.000 0.251 331 I C 2.366 178.421 176.117 -0.104 0.000 1.139 331 I CA 0.883 61.884 61.300 -0.498 0.000 1.438 331 I CB 0.021 37.975 38.000 -0.078 0.000 1.085 331 I HN 0.328 nan 8.210 nan 0.000 0.427 332 Y N 0.017 120.228 120.300 -0.148 0.000 2.163 332 Y HA -0.300 4.234 4.550 -0.026 0.000 0.288 332 Y C 2.183 178.039 175.900 -0.073 0.000 1.136 332 Y CA 1.750 59.804 58.100 -0.077 0.000 1.147 332 Y CB -0.886 37.537 38.460 -0.061 0.000 0.987 332 Y HN 0.349 nan 8.280 nan 0.000 0.509 333 W N 0.517 121.547 121.300 -0.449 0.000 2.363 333 W HA -0.236 4.408 4.660 -0.028 0.000 0.296 333 W C 2.015 178.357 176.519 -0.294 0.000 1.212 333 W CA 2.084 59.135 57.345 -0.491 0.000 1.260 333 W CB -0.379 28.721 29.460 -0.600 0.000 1.131 333 W HN 0.218 nan 8.180 nan 0.000 0.530 334 I N 0.279 120.904 120.570 0.091 0.000 2.439 334 I HA -0.176 3.978 4.170 -0.026 0.000 0.251 334 I C 2.173 178.274 176.117 -0.027 0.000 1.139 334 I CA 1.491 62.898 61.300 0.179 0.000 1.438 334 I CB -0.519 37.715 38.000 0.390 0.000 1.085 334 I HN 0.009 nan 8.210 nan 0.000 0.427 335 L N -0.196 120.958 121.223 -0.114 0.000 2.072 335 L HA -0.149 4.175 4.340 -0.026 0.000 0.205 335 L C 2.510 179.230 176.870 -0.249 0.000 1.079 335 L CA 0.993 55.759 54.840 -0.123 0.000 0.752 335 L CB -0.643 41.381 42.059 -0.058 0.000 0.906 335 L HN 0.062 nan 8.230 nan 0.000 0.436 336 K N 0.214 120.352 120.400 -0.437 0.000 2.025 336 K HA -0.197 4.107 4.320 -0.026 0.000 0.207 336 K C 2.135 178.473 176.600 -0.437 0.000 1.049 336 K CA 1.193 57.192 56.287 -0.480 0.000 0.933 336 K CB -0.175 31.903 32.500 -0.704 0.000 0.714 336 K HN 0.007 nan 8.250 nan 0.000 0.438 337 K N 1.258 121.307 120.400 -0.584 0.000 2.063 337 K HA -0.090 4.214 4.320 -0.026 0.000 0.208 337 K C 1.961 178.449 176.600 -0.186 0.000 1.048 337 K CA 0.833 56.808 56.287 -0.520 0.000 0.928 337 K CB -0.554 31.347 32.500 -0.998 0.000 0.713 337 K HN -0.057 nan 8.250 nan 0.000 0.442 338 V N 0.751 120.557 119.914 -0.181 0.000 2.427 338 V HA -0.193 3.911 4.120 -0.026 0.000 0.248 338 V C 2.268 178.229 176.094 -0.222 0.000 1.051 338 V CA 1.823 63.920 62.300 -0.337 0.000 1.048 338 V CB -0.298 31.141 31.823 -0.641 0.000 0.666 338 V HN 0.391 nan 8.190 nan 0.000 0.456 339 K N -0.341 119.939 120.400 -0.201 0.000 2.057 339 K HA -0.211 4.094 4.320 -0.026 0.000 0.206 339 K C 2.059 178.551 176.600 -0.179 0.000 1.050 339 K CA 2.017 58.203 56.287 -0.168 0.000 0.935 339 K CB -0.139 32.270 32.500 -0.151 0.000 0.715 339 K HN 0.601 nan 8.250 nan 0.000 0.439 340 E N 0.268 120.348 120.200 -0.201 0.000 2.110 340 E HA -0.178 4.157 4.350 -0.026 0.000 0.193 340 E C 1.878 178.342 176.600 -0.227 0.000 0.988 340 E CA 1.444 57.727 56.400 -0.195 0.000 0.804 340 E CB 0.161 29.738 29.700 -0.206 0.000 0.745 340 E HN 0.388 nan 8.360 nan 0.000 0.458 341 E N -0.969 119.059 120.200 -0.286 0.000 2.102 341 E HA -0.074 4.261 4.350 -0.026 0.000 0.190 341 E C 1.006 177.141 176.600 -0.776 0.000 0.971 341 E CA 0.788 56.870 56.400 -0.530 0.000 0.821 341 E CB 0.255 29.628 29.700 -0.545 0.000 0.777 341 E HN 0.298 nan 8.360 nan 0.000 0.460 342 Y N -0.743 119.444 120.300 -0.187 0.000 2.432 342 Y HA 0.206 4.740 4.550 -0.027 0.000 0.252 342 Y C 0.271 175.867 175.900 -0.506 0.000 1.097 342 Y CA -0.448 57.409 58.100 -0.406 0.000 1.250 342 Y CB 0.413 38.580 38.460 -0.488 0.000 1.245 342 Y HN -0.108 nan 8.280 nan 0.000 0.522 343 N N 1.436 120.006 118.700 -0.216 0.000 2.688 343 N HA -0.129 4.595 4.740 -0.026 0.000 0.258 343 N C -2.858 172.556 175.510 -0.159 0.000 1.016 343 N CA 0.141 53.091 53.050 -0.167 0.000 0.747 343 N CB -0.414 37.992 38.487 -0.134 0.000 0.895 343 N HN 0.160 nan 8.380 nan 0.000 0.543 344 P HA 0.135 nan 4.420 nan 0.000 0.269 344 P C -1.722 175.618 177.300 0.066 0.000 1.215 344 P CA -0.997 62.116 63.100 0.022 0.000 0.780 344 P CB 0.467 32.228 31.700 0.102 0.000 0.898 345 P HA -0.030 nan 4.420 nan 0.000 0.217 345 P C 0.066 177.426 177.300 0.101 0.000 1.151 345 P CA 1.431 64.594 63.100 0.106 0.000 0.828 345 P CB 0.501 32.281 31.700 0.133 0.000 0.788 346 E N -0.915 119.381 120.200 0.160 0.000 2.288 346 E HA 0.521 4.855 4.350 -0.026 0.000 0.268 346 E C -1.211 175.495 176.600 0.176 0.000 0.885 346 E CA -1.013 55.462 56.400 0.125 0.000 0.767 346 E CB 2.947 32.755 29.700 0.180 0.000 1.220 346 E HN -0.296 nan 8.360 nan 0.000 0.427 347 V N 2.302 122.237 119.914 0.036 0.000 2.656 347 V HA 0.417 4.521 4.120 -0.026 0.000 0.307 347 V C -1.339 174.721 176.094 -0.056 0.000 1.051 347 V CA -0.834 61.531 62.300 0.108 0.000 0.893 347 V CB 1.084 32.948 31.823 0.069 0.000 0.999 347 V HN 0.597 nan 8.190 nan 0.000 0.426 348 Y N 3.107 123.513 120.300 0.176 0.000 2.446 348 Y HA 0.568 5.101 4.550 -0.027 0.000 0.345 348 Y C 0.053 176.048 175.900 0.158 0.000 0.984 348 Y CA -1.091 57.079 58.100 0.116 0.000 1.058 348 Y CB 1.920 40.416 38.460 0.060 0.000 1.220 348 Y HN 0.350 nan 8.280 nan 0.000 0.455 349 I N 2.987 123.744 120.570 0.311 0.000 2.363 349 I HA 0.039 4.194 4.170 -0.026 0.000 0.292 349 I C 1.085 177.328 176.117 0.209 0.000 1.075 349 I CA 0.131 61.573 61.300 0.236 0.000 1.333 349 I CB 0.530 38.668 38.000 0.230 0.000 1.415 349 I HN 0.820 nan 8.210 nan 0.000 0.502 350 T N 2.449 117.084 114.554 0.134 0.000 3.057 350 T HA 0.258 4.592 4.350 -0.026 0.000 0.254 350 T C 0.522 175.234 174.700 0.020 0.000 1.094 350 T CA 0.069 62.168 62.100 -0.001 0.000 1.088 350 T CB 0.402 69.229 68.868 -0.069 0.000 0.934 350 T HN 0.560 nan 8.240 nan 0.000 0.497 351 E N 0.849 121.068 120.200 0.031 0.000 2.347 351 E HA 0.425 4.759 4.350 -0.026 0.000 0.285 351 E C -1.533 174.975 176.600 -0.153 0.000 0.925 351 E CA -0.716 55.712 56.400 0.047 0.000 0.779 351 E CB 1.904 31.649 29.700 0.076 0.000 1.233 351 E HN 0.213 nan 8.360 nan 0.000 0.414 352 N N 1.706 120.323 118.700 -0.139 0.000 2.371 352 N HA 0.647 5.371 4.740 -0.026 0.000 0.280 352 N C -1.227 174.359 175.510 0.127 0.000 1.084 352 N CA -0.263 52.679 53.050 -0.180 0.000 0.892 352 N CB 2.302 40.796 38.487 0.012 0.000 1.653 352 N HN 0.649 nan 8.380 nan 0.000 0.480 353 G N 0.533 109.475 108.800 0.236 0.000 2.342 353 G HA2 0.686 4.630 3.960 -0.026 0.000 0.297 353 G HA3 0.686 4.630 3.960 -0.026 0.000 0.297 353 G C -2.150 172.792 174.900 0.070 0.000 1.313 353 G CA -0.052 45.282 45.100 0.389 0.000 0.830 353 G HN 0.730 nan 8.290 nan 0.000 0.506 354 A N -1.361 121.370 122.820 -0.149 0.000 2.572 354 A HA 1.015 5.319 4.320 -0.026 0.000 0.295 354 A C -0.371 176.638 177.584 -0.958 0.000 1.072 354 A CA 0.206 51.813 52.037 -0.717 0.000 0.691 354 A CB 1.464 19.790 19.000 -1.123 0.000 1.291 354 A HN 2.441 nan 8.150 nan 0.000 0.404 355 A N 0.843 122.796 122.820 -1.443 0.000 2.304 355 A HA 0.879 5.183 4.320 -0.026 0.000 0.323 355 A C -1.213 175.681 177.584 -1.151 0.000 1.195 355 A CA -0.229 51.012 52.037 -1.327 0.000 0.826 355 A CB 0.117 18.209 19.000 -1.513 0.000 1.184 355 A HN 0.870 nan 8.150 nan 0.000 0.496 356 F N -0.016 119.755 119.950 -0.299 0.000 2.613 356 F HA 0.327 4.838 4.527 -0.026 0.000 0.310 356 F C -0.177 175.560 175.800 -0.104 0.000 1.085 356 F CA -0.930 56.969 58.000 -0.168 0.000 0.945 356 F CB 1.961 40.895 39.000 -0.109 0.000 1.298 356 F HN 0.610 nan 8.300 nan 0.000 0.455 357 D N 2.050 122.533 120.400 0.139 0.000 2.367 357 D HA 0.070 4.694 4.640 -0.026 0.000 0.255 357 D C -0.777 175.595 176.300 0.119 0.000 1.300 357 D CA 0.150 54.207 54.000 0.095 0.000 0.959 357 D CB -0.022 40.818 40.800 0.067 0.000 1.064 357 D HN 0.265 nan 8.370 nan 0.000 0.509 358 D N 2.301 122.792 120.400 0.151 0.000 2.302 358 D HA 0.221 4.845 4.640 -0.026 0.000 0.248 358 D C 0.102 176.484 176.300 0.138 0.000 1.094 358 D CA -0.324 53.768 54.000 0.154 0.000 0.897 358 D CB 1.733 42.680 40.800 0.246 0.000 1.200 358 D HN 0.229 nan 8.370 nan 0.000 0.429 359 V N -1.214 118.702 119.914 0.002 0.000 2.735 359 V HA 0.453 4.557 4.120 -0.026 0.000 0.310 359 V C -0.089 175.861 176.094 -0.241 0.000 1.061 359 V CA -1.044 61.211 62.300 -0.076 0.000 0.913 359 V CB 1.663 33.471 31.823 -0.026 0.000 1.005 359 V HN 0.215 nan 8.190 nan 0.000 0.428 360 V N 4.173 123.882 119.914 -0.341 0.000 2.415 360 V HA 0.333 4.437 4.120 -0.026 0.000 0.267 360 V C 1.129 177.115 176.094 -0.180 0.000 1.042 360 V CA 0.483 62.572 62.300 -0.353 0.000 1.000 360 V CB 0.103 31.706 31.823 -0.367 0.000 1.015 360 V HN 1.195 nan 8.190 nan 0.000 0.478 361 S N 3.356 118.965 115.700 -0.153 0.000 2.600 361 S HA 0.336 4.790 4.470 -0.026 0.000 0.265 361 S C 1.590 176.167 174.600 -0.039 0.000 1.325 361 S CA 0.177 58.349 58.200 -0.048 0.000 1.002 361 S CB 0.996 64.229 63.200 0.056 0.000 0.921 361 S HN 0.969 nan 8.310 nan 0.000 0.554 362 E N 0.939 121.135 120.200 -0.006 0.000 2.147 362 E HA -0.239 4.095 4.350 -0.026 0.000 0.199 362 E C 1.251 177.847 176.600 -0.006 0.000 1.005 362 E CA 1.805 58.201 56.400 -0.007 0.000 0.810 362 E CB -1.430 nan 29.700 nan 0.000 0.736 362 E HN 0.914 nan 8.360 nan 0.000 0.460 363 D N -1.006 119.404 120.400 0.017 0.000 2.371 363 D HA 0.177 4.801 4.640 -0.026 0.000 0.234 363 D C 1.382 177.671 176.300 -0.018 0.000 1.049 363 D CA 0.778 54.789 54.000 0.019 0.000 0.907 363 D CB -0.522 40.323 40.800 0.075 0.000 0.891 363 D HN 0.871 nan 8.370 nan 0.000 0.531 364 G N 0.612 109.380 108.800 -0.054 0.000 2.179 364 G HA2 -0.346 3.598 3.960 -0.026 0.000 0.257 364 G HA3 -0.346 3.598 3.960 -0.026 0.000 0.257 364 G C 0.293 175.120 174.900 -0.122 0.000 1.010 364 G CA 0.244 45.292 45.100 -0.086 0.000 0.736 364 G HN 0.452 nan 8.290 nan 0.000 0.513 365 R N -1.497 118.897 120.500 -0.177 0.000 2.873 365 R HA 0.779 5.103 4.340 -0.026 0.000 0.264 365 R C -0.453 175.565 176.300 -0.469 0.000 1.026 365 R CA -0.618 55.308 56.100 -0.290 0.000 1.002 365 R CB 1.881 31.982 30.300 -0.332 0.000 1.174 365 R HN 0.233 nan 8.270 nan 0.000 0.488 366 V N 3.366 123.008 119.914 -0.454 0.000 2.376 366 V HA 0.293 4.397 4.120 -0.026 0.000 0.287 366 V C -0.680 175.221 176.094 -0.322 0.000 1.015 366 V CA -0.728 61.349 62.300 -0.372 0.000 0.834 366 V CB 1.394 33.082 31.823 -0.226 0.000 1.001 366 V HN 0.722 nan 8.190 nan 0.000 0.428 367 H N 4.010 123.066 119.070 -0.023 0.000 2.588 367 H HA 0.192 4.732 4.556 -0.028 0.000 0.223 367 H C 0.031 175.334 175.328 -0.042 0.000 1.804 367 H CA -0.550 55.488 56.048 -0.017 0.000 1.269 367 H CB 0.176 29.922 29.762 -0.026 0.000 1.670 367 H HN 0.754 nan 8.280 nan 0.000 0.539 368 D N 0.871 121.290 120.400 0.032 0.000 2.688 368 D HA -0.058 4.567 4.640 -0.026 0.000 0.228 368 D C 1.214 177.470 176.300 -0.075 0.000 1.116 368 D CA -0.362 53.621 54.000 -0.029 0.000 1.023 368 D CB 0.699 41.506 40.800 0.011 0.000 1.100 368 D HN 0.173 nan 8.370 nan 0.000 0.487 369 Q N 1.979 121.728 119.800 -0.085 0.000 2.226 369 Q HA -0.230 4.094 4.340 -0.026 0.000 0.204 369 Q C 1.330 177.215 176.000 -0.193 0.000 0.975 369 Q CA 1.802 57.532 55.803 -0.123 0.000 0.866 369 Q CB -0.205 28.478 28.738 -0.092 0.000 0.915 369 Q HN 0.530 nan 8.270 nan 0.000 0.440 370 N N -0.357 118.158 118.700 -0.309 0.000 2.166 370 N HA -0.204 4.520 4.740 -0.026 0.000 0.186 370 N C 1.616 176.941 175.510 -0.309 0.000 1.019 370 N CA 1.652 54.395 53.050 -0.512 0.000 0.856 370 N CB -0.568 37.233 38.487 -1.143 0.000 0.993 370 N HN 0.266 nan 8.380 nan 0.000 0.426 371 R N 0.212 120.623 120.500 -0.149 0.000 2.062 371 R HA 0.105 4.429 4.340 -0.026 0.000 0.229 371 R C 1.958 178.293 176.300 0.059 0.000 1.128 371 R CA 0.809 57.022 56.100 0.189 0.000 0.960 371 R CB -0.131 30.282 30.300 0.189 0.000 0.855 371 R HN 0.112 nan 8.270 nan 0.000 0.432 372 I N 1.835 122.299 120.570 -0.176 0.000 2.113 372 I HA -0.323 3.831 4.170 -0.026 0.000 0.242 372 I C 1.525 177.387 176.117 -0.425 0.000 1.064 372 I CA 1.737 62.698 61.300 -0.565 0.000 1.320 372 I CB -1.117 36.496 38.000 -0.645 0.000 1.028 372 I HN 0.258 nan 8.210 nan 0.000 0.406 373 D N -0.229 120.065 120.400 -0.177 0.000 2.117 373 D HA -0.222 4.402 4.640 -0.026 0.000 0.197 373 D C 2.045 178.409 176.300 0.107 0.000 0.987 373 D CA 1.126 55.096 54.000 -0.051 0.000 0.829 373 D CB -0.500 40.288 40.800 -0.019 0.000 0.961 373 D HN 0.382 nan 8.370 nan 0.000 0.460 374 Y N 1.369 121.740 120.300 0.118 0.000 2.089 374 Y HA -0.175 4.358 4.550 -0.027 0.000 0.282 374 Y C 2.204 178.332 175.900 0.380 0.000 1.139 374 Y CA 1.488 59.775 58.100 0.311 0.000 1.123 374 Y CB -0.460 38.222 38.460 0.371 0.000 0.980 374 Y HN -0.098 nan 8.280 nan 0.000 0.493 375 L N 0.689 122.203 121.223 0.485 0.000 2.083 375 L HA -0.252 4.072 4.340 -0.026 0.000 0.209 375 L C 2.543 179.681 176.870 0.446 0.000 1.083 375 L CA 2.140 57.276 54.840 0.493 0.000 0.752 375 L CB -0.719 41.618 42.059 0.464 0.000 0.899 375 L HN 0.323 nan 8.230 nan 0.000 0.433 376 K N 0.444 121.003 120.400 0.264 0.000 2.103 376 K HA -0.058 4.246 4.320 -0.026 0.000 0.204 376 K C 2.125 178.885 176.600 0.266 0.000 1.052 376 K CA 1.197 57.727 56.287 0.404 0.000 0.945 376 K CB -0.351 32.390 32.500 0.402 0.000 0.722 376 K HN 0.142 nan 8.250 nan 0.000 0.443 377 A N 1.511 124.429 122.820 0.162 0.000 1.898 377 A HA -0.138 4.166 4.320 -0.026 0.000 0.216 377 A C 1.706 179.314 177.584 0.039 0.000 1.181 377 A CA 1.581 53.653 52.037 0.059 0.000 0.620 377 A CB -0.824 18.160 19.000 -0.028 0.000 0.819 377 A HN 0.484 nan 8.150 nan 0.000 0.442 378 H N -0.403 118.725 119.070 0.097 0.000 2.326 378 H HA 0.055 4.595 4.556 -0.028 0.000 0.301 378 H C 1.911 177.404 175.328 0.275 0.000 1.081 378 H CA 1.780 57.930 56.048 0.171 0.000 1.334 378 H CB -0.189 29.688 29.762 0.192 0.000 1.385 378 H HN 0.426 nan 8.280 nan 0.000 0.504 379 I N -0.002 120.813 120.570 0.409 0.000 2.264 379 I HA -0.229 3.926 4.170 -0.026 0.000 0.248 379 I C 2.608 178.991 176.117 0.444 0.000 1.111 379 I CA 1.328 62.837 61.300 0.348 0.000 1.382 379 I CB -0.442 37.722 38.000 0.274 0.000 1.060 379 I HN 0.386 nan 8.210 nan 0.000 0.418 380 G N -0.192 108.790 108.800 0.304 0.000 2.408 380 G HA2 -0.197 3.747 3.960 -0.026 0.000 0.217 380 G HA3 -0.197 3.747 3.960 -0.026 0.000 0.217 380 G C 1.581 176.620 174.900 0.232 0.000 1.150 380 G CA 0.234 45.461 45.100 0.211 0.000 0.776 380 G HN 0.278 nan 8.290 nan 0.000 0.542 381 Q N 0.494 120.404 119.800 0.183 0.000 2.119 381 Q HA 0.040 4.364 4.340 -0.026 0.000 0.201 381 Q C 2.922 179.066 176.000 0.239 0.000 0.972 381 Q CA 1.283 57.176 55.803 0.151 0.000 0.847 381 Q CB -0.547 28.242 28.738 0.085 0.000 0.903 381 Q HN 0.461 nan 8.270 nan 0.000 0.433 382 A N -0.193 122.810 122.820 0.305 0.000 1.930 382 A HA -0.165 4.139 4.320 -0.026 0.000 0.217 382 A C 1.868 179.577 177.584 0.207 0.000 1.175 382 A CA 1.085 53.317 52.037 0.325 0.000 0.627 382 A CB -0.984 18.301 19.000 0.475 0.000 0.815 382 A HN 0.541 nan 8.150 nan 0.000 0.443 383 W N 1.052 122.303 121.300 -0.081 0.000 2.335 383 W HA -0.223 4.428 4.660 -0.015 0.000 0.311 383 W C 2.163 178.516 176.519 -0.277 0.000 1.213 383 W CA 2.272 59.294 57.345 -0.538 0.000 1.274 383 W CB -0.042 29.047 29.460 -0.618 0.000 1.148 383 W HN 0.272 nan 8.180 nan 0.000 0.498 384 K N 0.175 120.606 120.400 0.051 0.000 2.097 384 K HA -0.175 4.129 4.320 -0.026 0.000 0.206 384 K C 2.091 178.632 176.600 -0.097 0.000 1.049 384 K CA 1.619 57.840 56.287 -0.110 0.000 0.933 384 K CB -0.466 32.032 32.500 -0.004 0.000 0.717 384 K HN 0.188 nan 8.250 nan 0.000 0.442 385 A N 1.385 124.258 122.820 0.088 0.000 1.898 385 A HA -0.102 4.203 4.320 -0.026 0.000 0.216 385 A C 2.051 179.582 177.584 -0.089 0.000 1.181 385 A CA 1.243 53.340 52.037 0.099 0.000 0.620 385 A CB -0.502 18.556 19.000 0.097 0.000 0.819 385 A HN 0.335 nan 8.150 nan 0.000 0.442 386 I N -0.085 120.373 120.570 -0.187 0.000 2.194 386 I HA -0.320 3.834 4.170 -0.026 0.000 0.246 386 I C 2.538 178.458 176.117 -0.328 0.000 1.093 386 I CA 1.296 62.442 61.300 -0.256 0.000 1.355 386 I CB -0.277 37.513 38.000 -0.350 0.000 1.046 386 I HN 0.347 nan 8.210 nan 0.000 0.413 387 Q N 0.747 120.251 119.800 -0.494 0.000 2.170 387 Q HA -0.173 4.152 4.340 -0.026 0.000 0.203 387 Q C 1.462 177.313 176.000 -0.248 0.000 0.976 387 Q CA 1.291 56.815 55.803 -0.465 0.000 0.858 387 Q CB -0.444 27.889 28.738 -0.675 0.000 0.907 387 Q HN 0.629 nan 8.270 nan 0.000 0.433 388 E N -0.260 119.838 120.200 -0.170 0.000 2.403 388 E HA 0.234 4.568 4.350 -0.026 0.000 0.187 388 E C 0.431 176.973 176.600 -0.096 0.000 1.073 388 E CA 0.297 56.642 56.400 -0.091 0.000 0.888 388 E CB 0.113 29.808 29.700 -0.007 0.000 1.035 388 E HN 0.443 nan 8.360 nan 0.000 0.471 389 G N 1.050 109.779 108.800 -0.118 0.000 2.141 389 G HA2 -0.271 3.673 3.960 -0.026 0.000 0.231 389 G HA3 -0.271 3.673 3.960 -0.026 0.000 0.231 389 G C 0.376 175.224 174.900 -0.086 0.000 0.984 389 G CA -0.078 44.963 45.100 -0.097 0.000 0.660 389 G HN 0.197 nan 8.290 nan 0.000 0.525 390 V N 2.486 122.345 119.914 -0.091 0.000 2.479 390 V HA 0.276 4.380 4.120 -0.026 0.000 0.281 390 V C -0.640 175.424 176.094 -0.050 0.000 1.031 390 V CA -0.302 61.953 62.300 -0.075 0.000 1.038 390 V CB 1.112 32.889 31.823 -0.077 0.000 0.981 390 V HN 0.261 nan 8.190 nan 0.000 0.478 391 P HA 0.066 nan 4.420 nan 0.000 0.238 391 P C -0.301 176.976 177.300 -0.038 0.000 1.714 391 P CA -0.298 62.785 63.100 -0.028 0.000 0.908 391 P CB 0.030 31.720 31.700 -0.017 0.000 1.893 392 L N 1.371 122.594 121.223 -0.000 0.000 2.433 392 L HA 0.103 4.427 4.340 -0.026 0.000 0.275 392 L C 1.172 178.050 176.870 0.013 0.000 1.128 392 L CA 0.671 55.527 54.840 0.026 0.000 0.875 392 L CB 0.387 42.550 42.059 0.173 0.000 1.171 392 L HN -0.146 nan 8.230 nan 0.000 0.463 393 K N 3.935 124.073 120.400 -0.437 0.000 2.353 393 K HA 0.476 4.780 4.320 -0.026 0.000 0.195 393 K C 0.460 176.417 176.600 -1.070 0.000 1.031 393 K CA 0.499 56.396 56.287 -0.650 0.000 1.079 393 K CB 0.796 32.809 32.500 -0.813 0.000 0.857 393 K HN 0.767 nan 8.250 nan 0.000 0.535 394 G N 0.276 108.354 108.800 -1.202 0.000 2.466 394 G HA2 0.363 4.307 3.960 -0.026 0.000 0.291 394 G HA3 0.363 4.307 3.960 -0.026 0.000 0.291 394 G C -2.369 172.249 174.900 -0.470 0.000 1.460 394 G CA -0.690 43.646 45.100 -1.275 0.000 0.791 394 G HN -0.002 nan 8.290 nan 0.000 0.505 395 Y N -0.189 119.774 120.300 -0.562 0.000 2.441 395 Y HA 0.749 5.286 4.550 -0.022 0.000 0.334 395 Y C -2.106 173.762 175.900 -0.053 0.000 1.061 395 Y CA -1.759 56.309 58.100 -0.054 0.000 1.032 395 Y CB 1.661 40.161 38.460 0.068 0.000 1.266 395 Y HN 0.493 nan 8.280 nan 0.000 0.441 396 F N 5.370 125.160 119.950 -0.267 0.000 2.493 396 F HA 0.578 5.092 4.527 -0.023 0.000 0.329 396 F C -0.521 175.147 175.800 -0.219 0.000 1.126 396 F CA -1.147 56.794 58.000 -0.097 0.000 0.937 396 F CB 1.838 40.790 39.000 -0.081 0.000 1.146 396 F HN 0.244 nan 8.300 nan 0.000 0.442 397 V N 3.779 123.753 119.914 0.100 0.000 2.488 397 V HA -0.012 4.092 4.120 -0.026 0.000 0.277 397 V C -0.376 175.825 176.094 0.179 0.000 1.046 397 V CA -0.575 61.755 62.300 0.051 0.000 0.986 397 V CB 0.850 32.569 31.823 -0.173 0.000 0.989 397 V HN 0.722 nan 8.190 nan 0.000 0.475 398 W N 5.790 127.145 121.300 0.090 0.000 2.335 398 W HA 0.580 5.224 4.660 -0.027 0.000 0.307 398 W C -0.096 176.548 176.519 0.209 0.000 1.117 398 W CA -0.116 57.312 57.345 0.138 0.000 1.228 398 W CB 1.632 31.197 29.460 0.174 0.000 1.240 398 W HN 0.615 nan 8.180 nan 0.000 0.468 399 S N 4.225 119.765 115.700 -0.267 0.000 2.667 399 S HA 0.296 4.751 4.470 -0.026 0.000 0.292 399 S C 0.368 174.785 174.600 -0.305 0.000 1.126 399 S CA -0.706 57.062 58.200 -0.720 0.000 0.881 399 S CB 1.541 63.852 63.200 -1.480 0.000 1.132 399 S HN 0.548 nan 8.310 nan 0.000 0.492 400 L N 2.358 123.431 121.223 -0.249 0.000 2.042 400 L HA 0.302 4.626 4.340 -0.026 0.000 0.210 400 L C -0.077 176.710 176.870 -0.137 0.000 1.076 400 L CA 1.912 56.675 54.840 -0.128 0.000 0.749 400 L CB -0.364 41.642 42.059 -0.088 0.000 0.893 400 L HN 0.625 nan 8.230 nan 0.000 0.432 401 L N -0.580 120.531 121.223 -0.188 0.000 2.341 401 L HA 0.381 4.705 4.340 -0.026 0.000 0.267 401 L C -0.608 176.187 176.870 -0.124 0.000 1.009 401 L CA -1.336 53.423 54.840 -0.135 0.000 0.819 401 L CB 1.232 43.230 42.059 -0.101 0.000 1.323 401 L HN -0.171 nan 8.230 nan 0.000 0.425 402 D N 1.978 122.324 120.400 -0.090 0.000 2.472 402 D HA 0.178 4.802 4.640 -0.026 0.000 0.237 402 D C -0.433 175.934 176.300 0.112 0.000 1.141 402 D CA 0.651 54.643 54.000 -0.015 0.000 0.875 402 D CB 0.482 41.197 40.800 -0.141 0.000 1.192 402 D HN 0.659 nan 8.370 nan 0.000 0.450 403 N N -0.501 118.314 118.700 0.190 0.000 3.344 403 N HA 0.259 4.983 4.740 -0.026 0.000 0.296 403 N C -1.375 174.209 175.510 0.123 0.000 1.571 403 N CA -0.937 52.238 53.050 0.208 0.000 0.844 403 N CB 0.168 38.666 38.487 0.019 0.000 1.718 403 N HN 0.209 nan 8.380 nan 0.000 0.589 404 F N 0.900 120.706 119.950 -0.240 0.000 2.487 404 F HA 0.259 4.770 4.527 -0.027 0.000 0.364 404 F C 0.704 176.099 175.800 -0.676 0.000 1.126 404 F CA -0.266 57.289 58.000 -0.741 0.000 1.135 404 F CB 0.416 38.962 39.000 -0.758 0.000 1.127 404 F HN 0.627 nan 8.300 nan 0.000 0.559 405 E N 7.259 126.960 120.200 -0.833 0.000 2.392 405 E HA 0.162 4.496 4.350 -0.026 0.000 0.307 405 E C -0.212 175.978 176.600 -0.683 0.000 1.505 405 E CA -0.045 55.981 56.400 -0.623 0.000 1.716 405 E CB -0.569 29.021 29.700 -0.183 0.000 1.450 405 E HN 0.739 nan 8.360 nan 0.000 0.484 406 W N 0.420 121.126 121.300 -0.990 0.000 2.338 406 W HA -0.473 4.171 4.660 -0.027 0.000 0.294 406 W C 1.797 178.076 176.519 -0.400 0.000 1.426 406 W CA 0.832 57.703 57.345 -0.791 0.000 1.387 406 W CB -1.712 27.500 29.460 -0.414 0.000 0.897 406 W HN 0.286 nan 8.180 nan 0.000 0.509 407 A N 0.113 123.216 122.820 0.471 0.000 2.121 407 A HA -0.123 4.181 4.320 -0.026 0.000 0.218 407 A C 1.578 179.241 177.584 0.132 0.000 1.154 407 A CA 1.894 54.186 52.037 0.426 0.000 0.679 407 A CB -0.576 18.745 19.000 0.536 0.000 0.795 407 A HN 0.478 nan 8.150 nan 0.000 0.458 408 E N -0.445 119.756 120.200 0.001 0.000 2.427 408 E HA 0.170 4.505 4.350 -0.026 0.000 0.196 408 E C 1.526 178.002 176.600 -0.206 0.000 1.028 408 E CA 0.585 56.938 56.400 -0.080 0.000 0.864 408 E CB -0.512 29.145 29.700 -0.072 0.000 0.813 408 E HN 0.637 nan 8.360 nan 0.000 0.514 409 G N 1.381 109.903 108.800 -0.462 0.000 2.582 409 G HA2 -0.357 3.587 3.960 -0.026 0.000 0.288 409 G HA3 -0.357 3.587 3.960 -0.026 0.000 0.288 409 G C 0.375 174.888 174.900 -0.645 0.000 1.247 409 G CA 0.510 45.220 45.100 -0.650 0.000 0.972 409 G HN 0.325 nan 8.290 nan 0.000 0.557 410 Y N 1.685 121.905 120.300 -0.133 0.000 2.529 410 Y HA 0.282 4.816 4.550 -0.027 0.000 0.290 410 Y C 2.874 178.741 175.900 -0.055 0.000 1.177 410 Y CA 1.161 59.174 58.100 -0.145 0.000 1.305 410 Y CB 0.057 38.300 38.460 -0.360 0.000 1.047 410 Y HN 0.594 nan 8.280 nan 0.000 0.522 411 S N -0.815 114.895 115.700 0.016 0.000 2.607 411 S HA 0.033 4.487 4.470 -0.026 0.000 0.224 411 S C 0.408 175.000 174.600 -0.013 0.000 0.969 411 S CA 0.088 58.299 58.200 0.019 0.000 0.927 411 S CB -0.090 63.106 63.200 -0.007 0.000 0.772 411 S HN -0.021 nan 8.310 nan 0.000 0.533 412 K N 1.837 122.224 120.400 -0.021 0.000 2.463 412 K HA 0.423 4.727 4.320 -0.026 0.000 0.255 412 K C -1.016 175.600 176.600 0.027 0.000 0.942 412 K CA -0.211 56.044 56.287 -0.054 0.000 0.814 412 K CB 1.836 34.301 32.500 -0.057 0.000 1.122 412 K HN 0.264 nan 8.250 nan 0.000 0.425 413 R N 2.505 122.967 120.500 -0.062 0.000 2.310 413 R HA 0.374 4.698 4.340 -0.026 0.000 0.324 413 R C 0.113 176.363 176.300 -0.083 0.000 0.955 413 R CA -0.319 55.779 56.100 -0.003 0.000 0.830 413 R CB 0.604 30.893 30.300 -0.018 0.000 1.154 413 R HN 0.484 nan 8.270 nan 0.000 0.458 414 F N 0.335 120.270 119.950 -0.024 0.000 2.704 414 F HA 0.228 4.739 4.527 -0.027 0.000 0.304 414 F C 1.647 177.424 175.800 -0.039 0.000 1.094 414 F CA -0.317 57.688 58.000 0.008 0.000 1.275 414 F CB 0.802 39.906 39.000 0.173 0.000 1.073 414 F HN 0.641 nan 8.300 nan 0.000 0.586 415 G N 1.171 110.015 108.800 0.074 0.000 2.491 415 G HA2 0.205 4.149 3.960 -0.026 0.000 0.238 415 G HA3 0.205 4.149 3.960 -0.026 0.000 0.238 415 G C 1.087 176.000 174.900 0.022 0.000 1.277 415 G CA -0.253 44.841 45.100 -0.009 0.000 0.851 415 G HN 0.455 nan 8.290 nan 0.000 0.573 416 I N -0.685 119.884 120.570 -0.002 0.000 3.419 416 I HA 0.230 4.384 4.170 -0.026 0.000 0.286 416 I C -0.054 176.052 176.117 -0.018 0.000 1.268 416 I CA -0.038 61.271 61.300 0.015 0.000 1.414 416 I CB 0.030 38.045 38.000 0.025 0.000 1.074 416 I HN 0.034 nan 8.210 nan 0.000 0.457 417 V N 1.440 121.334 119.914 -0.033 0.000 2.417 417 V HA 0.282 4.386 4.120 -0.026 0.000 0.291 417 V C -0.681 175.408 176.094 -0.008 0.000 1.024 417 V CA -0.716 61.563 62.300 -0.036 0.000 0.861 417 V CB 1.203 32.988 31.823 -0.064 0.000 0.985 417 V HN 0.192 nan 8.190 nan 0.000 0.436 418 Y N 4.838 125.075 120.300 -0.104 0.000 2.346 418 Y HA 0.531 5.065 4.550 -0.027 0.000 0.330 418 Y C -0.156 175.641 175.900 -0.172 0.000 1.178 418 Y CA 0.024 58.051 58.100 -0.120 0.000 1.331 418 Y CB 1.311 39.707 38.460 -0.106 0.000 1.253 418 Y HN 0.391 nan 8.280 nan 0.000 0.529 419 V N 6.465 125.987 119.914 -0.655 0.000 2.483 419 V HA 0.154 4.258 4.120 -0.026 0.000 0.297 419 V C -0.815 174.747 176.094 -0.886 0.000 1.027 419 V CA -1.098 60.837 62.300 -0.609 0.000 0.855 419 V CB 1.567 33.010 31.823 -0.633 0.000 0.995 419 V HN 0.748 nan 8.190 nan 0.000 0.424 420 D N 3.654 123.840 120.400 -0.356 0.000 2.339 420 D HA 0.171 4.795 4.640 -0.026 0.000 0.241 420 D C 0.264 176.406 176.300 -0.264 0.000 1.183 420 D CA -0.115 53.768 54.000 -0.195 0.000 0.859 420 D CB 1.141 41.975 40.800 0.057 0.000 1.067 420 D HN 0.501 nan 8.370 nan 0.000 0.484 421 Y N 1.658 121.900 120.300 -0.096 0.000 2.439 421 Y HA -0.164 4.370 4.550 -0.026 0.000 0.292 421 Y C 2.651 178.494 175.900 -0.094 0.000 1.130 421 Y CA 0.794 58.811 58.100 -0.138 0.000 1.254 421 Y CB -0.313 38.009 38.460 -0.230 0.000 1.000 421 Y HN 0.421 nan 8.280 nan 0.000 0.554 422 S N -1.273 114.465 115.700 0.063 0.000 2.383 422 S HA -0.155 4.299 4.470 -0.026 0.000 0.227 422 S C 1.735 176.344 174.600 0.015 0.000 1.026 422 S CA 1.633 59.854 58.200 0.034 0.000 0.981 422 S CB -0.910 62.309 63.200 0.031 0.000 0.818 422 S HN 0.539 nan 8.310 nan 0.000 0.472 423 T N -3.312 111.244 114.554 0.003 0.000 2.975 423 T HA 0.277 4.611 4.350 -0.026 0.000 0.257 423 T C 0.292 174.983 174.700 -0.016 0.000 1.003 423 T CA -0.013 62.083 62.100 -0.006 0.000 0.932 423 T CB 0.094 68.957 68.868 -0.008 0.000 1.087 423 T HN 0.133 nan 8.240 nan 0.000 0.512 424 Q N 0.143 119.926 119.800 -0.029 0.000 2.506 424 Q HA -0.132 4.192 4.340 -0.026 0.000 0.268 424 Q C -0.233 175.734 176.000 -0.055 0.000 1.002 424 Q CA 0.676 56.453 55.803 -0.043 0.000 1.052 424 Q CB -1.886 26.845 28.738 -0.013 0.000 1.383 424 Q HN 0.675 nan 8.270 nan 0.000 0.537 425 K N 1.064 121.433 120.400 -0.051 0.000 2.339 425 K HA 0.268 4.572 4.320 -0.026 0.000 0.286 425 K C 0.021 176.600 176.600 -0.034 0.000 1.050 425 K CA -0.296 55.971 56.287 -0.034 0.000 0.956 425 K CB 0.568 33.059 32.500 -0.015 0.000 0.990 425 K HN -0.083 nan 8.250 nan 0.000 0.475 426 R N 3.352 123.832 120.500 -0.033 0.000 2.308 426 R HA 0.362 4.686 4.340 -0.026 0.000 0.305 426 R C -0.554 175.747 176.300 0.001 0.000 1.053 426 R CA -0.127 55.958 56.100 -0.024 0.000 0.957 426 R CB 0.521 30.796 30.300 -0.042 0.000 1.022 426 R HN 0.508 nan 8.270 nan 0.000 0.461 427 I N 3.244 123.835 120.570 0.035 0.000 2.466 427 I HA 0.196 4.351 4.170 -0.026 0.000 0.279 427 I C -0.448 175.664 176.117 -0.008 0.000 1.033 427 I CA -1.030 60.276 61.300 0.011 0.000 1.123 427 I CB 1.711 39.697 38.000 -0.024 0.000 1.237 427 I HN 0.203 nan 8.210 nan 0.000 0.460 428 V N 6.308 126.184 119.914 -0.063 0.000 2.752 428 V HA -0.094 4.010 4.120 -0.026 0.000 0.306 428 V C 0.790 176.773 176.094 -0.185 0.000 1.099 428 V CA 0.360 62.543 62.300 -0.195 0.000 1.240 428 V CB -0.350 31.224 31.823 -0.415 0.000 0.887 428 V HN 0.668 nan 8.190 nan 0.000 0.499 429 K N 3.153 123.454 120.400 -0.166 0.000 2.148 429 K HA 0.302 4.607 4.320 -0.026 0.000 0.239 429 K C 0.566 177.141 176.600 -0.042 0.000 1.018 429 K CA -0.855 55.391 56.287 -0.067 0.000 0.923 429 K CB 0.572 33.074 32.500 0.002 0.000 1.117 429 K HN 0.501 nan 8.250 nan 0.000 0.477 430 D N 0.650 121.118 120.400 0.115 0.000 2.084 430 D HA -0.175 4.449 4.640 -0.026 0.000 0.194 430 D C 1.945 178.390 176.300 0.243 0.000 0.990 430 D CA 1.924 56.086 54.000 0.270 0.000 0.826 430 D CB -0.521 40.413 40.800 0.225 0.000 0.971 430 D HN 0.580 nan 8.370 nan 0.000 0.453 431 S N 0.143 115.932 115.700 0.148 0.000 2.400 431 S HA -0.225 4.229 4.470 -0.026 0.000 0.234 431 S C 2.267 177.054 174.600 0.311 0.000 1.049 431 S CA 1.723 60.042 58.200 0.199 0.000 1.039 431 S CB -1.288 61.984 63.200 0.119 0.000 0.856 431 S HN 0.316 nan 8.310 nan 0.000 0.465 432 G N 0.272 109.139 108.800 0.112 0.000 2.421 432 G HA2 -0.109 3.835 3.960 -0.026 0.000 0.216 432 G HA3 -0.109 3.835 3.960 -0.026 0.000 0.216 432 G C 1.197 176.112 174.900 0.026 0.000 1.171 432 G CA 0.949 46.054 45.100 0.009 0.000 0.775 432 G HN 0.624 nan 8.290 nan 0.000 0.543 433 Y N -1.140 119.271 120.300 0.185 0.000 2.200 433 Y HA 0.015 4.549 4.550 -0.028 0.000 0.290 433 Y C 2.447 178.440 175.900 0.154 0.000 1.137 433 Y CA 0.552 58.731 58.100 0.131 0.000 1.163 433 Y CB -0.678 37.845 38.460 0.106 0.000 0.988 433 Y HN 0.403 nan 8.280 nan 0.000 0.518 434 W N -0.550 120.866 121.300 0.193 0.000 2.358 434 W HA -0.307 4.340 4.660 -0.023 0.000 0.303 434 W C 2.225 178.793 176.519 0.082 0.000 1.208 434 W CA 1.801 59.218 57.345 0.120 0.000 1.274 434 W CB -0.749 28.787 29.460 0.127 0.000 1.138 434 W HN 0.167 nan 8.180 nan 0.000 0.515 435 Y N 0.738 121.118 120.300 0.134 0.000 2.263 435 Y HA -0.127 4.409 4.550 -0.023 0.000 0.292 435 Y C 2.790 178.517 175.900 -0.288 0.000 1.130 435 Y CA 1.974 59.974 58.100 -0.168 0.000 1.179 435 Y CB -1.081 37.480 38.460 0.167 0.000 0.998 435 Y HN -0.028 nan 8.280 nan 0.000 0.532 436 S N 0.134 115.751 115.700 -0.138 0.000 2.374 436 S HA -0.269 4.185 4.470 -0.026 0.000 0.227 436 S C 2.022 176.425 174.600 -0.330 0.000 1.037 436 S CA 1.952 60.030 58.200 -0.203 0.000 1.024 436 S CB -0.561 62.627 63.200 -0.020 0.000 0.861 436 S HN 0.649 nan 8.310 nan 0.000 0.456 437 N N 0.528 119.031 118.700 -0.329 0.000 2.106 437 N HA -0.039 4.685 4.740 -0.026 0.000 0.188 437 N C 1.633 176.802 175.510 -0.568 0.000 1.029 437 N CA 1.510 54.336 53.050 -0.374 0.000 0.848 437 N CB -0.595 37.700 38.487 -0.320 0.000 1.007 437 N HN 0.249 nan 8.380 nan 0.000 0.423 438 V N 0.047 119.443 119.914 -0.864 0.000 2.282 438 V HA -0.241 3.863 4.120 -0.026 0.000 0.249 438 V C 2.282 177.677 176.094 -1.165 0.000 1.057 438 V CA 1.545 63.210 62.300 -1.058 0.000 1.032 438 V CB -0.569 30.444 31.823 -1.350 0.000 0.645 438 V HN 0.159 nan 8.190 nan 0.000 0.447 439 V N 0.149 119.317 119.914 -1.243 0.000 2.261 439 V HA -0.276 3.828 4.120 -0.026 0.000 0.246 439 V C 2.927 178.704 176.094 -0.528 0.000 1.047 439 V CA 2.686 64.346 62.300 -1.066 0.000 1.015 439 V CB -1.366 30.021 31.823 -0.726 0.000 0.642 439 V HN 0.669 nan 8.190 nan 0.000 0.446 440 K N 0.587 120.745 120.400 -0.404 0.000 2.074 440 K HA -0.306 3.998 4.320 -0.026 0.000 0.209 440 K C 1.679 178.162 176.600 -0.194 0.000 1.048 440 K CA 2.446 58.593 56.287 -0.234 0.000 0.926 440 K CB -1.393 30.986 32.500 -0.201 0.000 0.713 440 K HN 0.791 nan 8.250 nan 0.000 0.444 441 N N -0.352 118.191 118.700 -0.261 0.000 2.446 441 N HA -0.059 4.665 4.740 -0.026 0.000 0.179 441 N C 0.206 175.661 175.510 -0.092 0.000 1.054 441 N CA 0.290 53.235 53.050 -0.175 0.000 0.905 441 N CB 0.222 38.586 38.487 -0.205 0.000 0.973 441 N HN 0.493 nan 8.380 nan 0.000 0.448 442 N N 0.338 118.969 118.700 -0.114 0.000 2.735 442 N HA -0.147 4.577 4.740 -0.026 0.000 0.248 442 N C -0.558 175.136 175.510 0.307 0.000 1.083 442 N CA 1.097 54.259 53.050 0.187 0.000 0.703 442 N CB -1.181 37.473 38.487 0.279 0.000 1.005 442 N HN 0.545 nan 8.380 nan 0.000 0.550 443 G N -2.558 106.279 108.800 0.063 0.000 2.341 443 G HA2 0.341 4.285 3.960 -0.026 0.000 0.293 443 G HA3 0.341 4.285 3.960 -0.026 0.000 0.293 443 G C -1.225 173.637 174.900 -0.062 0.000 1.298 443 G CA -0.577 44.673 45.100 0.250 0.000 0.868 443 G HN 0.182 nan 8.290 nan 0.000 0.540 444 L N 0.000 121.220 121.223 -0.005 0.000 2.949 444 L HA 0.000 4.324 4.340 -0.026 0.000 0.249 444 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 444 L CB 0.000 42.067 42.059 0.014 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502