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 2htr_1_A DATA FIRST_RESID 12 DATA SEQUENCE LXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXYXX XXXXXXXXXX XTYMNNTEAI cDAKGFAPFS KDNGIRIGSR DATA SEQUENCE GHIFVIREPF VScSPIEcRT FFLTQGSLLN DKHSNGTVKD RSPFRTLMSV DATA SEQUENCE EVGQSPNVQA RFEAVAWSAT AcHDGKKWMT VGVTGPDSKA VAVIHYGGVP DATA SEQUENCE TDVVNSWAGD ILRTQESScT cIQGDcYWVM TDGPANRQAQ YRIYKANQGR DATA SEQUENCE IIGQTDISFN GGHIEEcScY PNDGKVEcVc RDGWTGTNRP VLVISXPDLS DATA SEQUENCE YRVGYLcAGI PSDTPRGEQX FTXGScTSPM GXNQGYGVKG FGFRQGTDVW DATA SEQUENCE MGRTISRTSR SGFEILRIKN GWTQTSKEQI RXKQVVVDNL NWSGYSGSFT DATA SEQUENCE LSGKDcLVPc FWVEMIRGKP EEXKTIWTSS SSIVMcGVDY EVADWSWHDG DATA SEQUENCE AILPFDI 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.866 176.870 -0.007 0.000 1.165 12 L CA 0.000 54.847 54.840 0.012 0.000 0.813 12 L CB 0.000 42.081 42.059 0.036 0.000 0.961 84 Y N 0.969 121.300 120.300 0.052 0.000 2.326 84 Y HA 0.444 5.001 4.550 0.012 0.000 0.333 84 Y C 1.109 177.043 175.900 0.057 0.000 1.240 84 Y CA -0.858 57.279 58.100 0.061 0.000 1.365 84 Y CB 0.710 39.205 38.460 0.059 0.000 1.289 84 Y HN 0.318 nan 8.280 nan 0.000 0.548 85 M N 3.078 122.836 119.600 0.264 0.000 2.105 85 M HA 0.047 4.534 4.480 0.012 0.000 0.350 85 M C 0.661 177.041 176.300 0.134 0.000 1.308 85 M CA -0.211 55.183 55.300 0.155 0.000 1.108 85 M CB 0.725 33.402 32.600 0.129 0.000 1.622 85 M HN 0.758 nan 8.290 nan 0.000 0.468 86 N N 2.357 121.122 118.700 0.109 0.000 2.043 86 N HA -0.134 4.613 4.740 0.012 0.000 0.193 86 N C 0.166 175.723 175.510 0.077 0.000 1.037 86 N CA 1.063 54.165 53.050 0.088 0.000 0.851 86 N CB -0.200 38.330 38.487 0.071 0.000 1.027 86 N HN 0.616 nan 8.380 nan 0.000 0.422 87 N N -0.136 118.610 118.700 0.077 0.000 2.714 87 N HA -0.143 4.604 4.740 0.012 0.000 0.252 87 N C 0.218 175.764 175.510 0.060 0.000 1.014 87 N CA 1.155 54.252 53.050 0.078 0.000 0.735 87 N CB -1.299 37.247 38.487 0.098 0.000 0.924 87 N HN 0.546 nan 8.380 nan 0.000 0.540 88 T N -4.520 110.063 114.554 0.049 0.000 3.023 88 T HA 0.197 4.555 4.350 0.012 0.000 0.253 88 T C 0.667 175.384 174.700 0.029 0.000 1.038 88 T CA -0.227 61.893 62.100 0.033 0.000 0.962 88 T CB 0.749 69.636 68.868 0.031 0.000 1.018 88 T HN 0.064 nan 8.240 nan 0.000 0.521 89 E N 2.019 122.240 120.200 0.036 0.000 2.416 89 E HA 0.604 4.961 4.350 0.012 0.000 0.254 89 E C 0.169 176.790 176.600 0.035 0.000 1.241 89 E CA 0.015 56.434 56.400 0.030 0.000 0.969 89 E CB 0.200 29.918 29.700 0.031 0.000 0.999 89 E HN 0.537 nan 8.360 nan 0.000 0.481 90 A N 1.039 123.876 122.820 0.028 0.000 2.282 90 A HA 0.424 4.752 4.320 0.012 0.000 0.319 90 A C -0.295 177.317 177.584 0.047 0.000 1.121 90 A CA -0.677 51.380 52.037 0.035 0.000 0.836 90 A CB 0.436 19.445 19.000 0.015 0.000 1.146 90 A HN 0.459 nan 8.150 nan 0.000 0.494 91 I N 0.812 121.429 120.570 0.079 0.000 2.752 91 I HA -0.019 4.158 4.170 0.012 0.000 0.287 91 I C 0.481 176.601 176.117 0.006 0.000 1.188 91 I CA 0.048 61.389 61.300 0.068 0.000 1.427 91 I CB 0.047 38.129 38.000 0.136 0.000 1.365 91 I HN 0.544 nan 8.210 nan 0.000 0.585 92 c N 4.957 123.531 118.600 -0.042 0.000 2.644 92 c HA 0.030 4.607 4.570 0.012 0.000 0.417 92 c C 0.844 174.903 174.090 -0.052 0.000 1.304 92 c CA -0.514 55.780 56.329 -0.058 0.000 2.035 92 c CB 0.023 42.475 42.510 -0.096 0.000 2.673 92 c HN 0.671 nan 8.230 nan 0.000 0.602 93 D N 1.546 121.929 120.400 -0.029 0.000 2.352 93 D HA 0.468 5.115 4.640 0.012 0.000 0.245 93 D C -0.011 176.284 176.300 -0.008 0.000 1.224 93 D CA 0.189 54.195 54.000 0.010 0.000 0.879 93 D CB 0.540 41.342 40.800 0.003 0.000 1.057 93 D HN 0.737 nan 8.370 nan 0.000 0.491 94 A N 4.093 126.927 122.820 0.023 0.000 2.294 94 A HA 0.429 4.756 4.320 0.012 0.000 0.330 94 A C 0.863 178.531 177.584 0.140 0.000 1.133 94 A CA -0.607 51.376 52.037 -0.090 0.000 0.836 94 A CB 1.119 19.810 19.000 -0.515 0.000 1.190 94 A HN 0.635 nan 8.150 nan 0.000 0.492 95 K N 0.134 120.563 120.400 0.048 0.000 2.354 95 K HA 0.314 4.641 4.320 0.012 0.000 0.194 95 K C 0.663 177.435 176.600 0.288 0.000 1.045 95 K CA 0.730 57.146 56.287 0.214 0.000 1.026 95 K CB 0.706 33.259 32.500 0.088 0.000 0.866 95 K HN 0.897 nan 8.250 nan 0.000 0.530 96 G N 0.141 108.905 108.800 -0.059 0.000 2.441 96 G HA2 0.450 4.418 3.960 0.012 0.000 0.294 96 G HA3 0.450 4.418 3.960 0.012 0.000 0.294 96 G C -1.952 172.702 174.900 -0.410 0.000 1.393 96 G CA -0.840 44.209 45.100 -0.084 0.000 0.796 96 G HN -0.041 nan 8.290 nan 0.000 0.494 97 F N 0.315 120.215 119.950 -0.083 0.000 2.540 97 F HA 0.789 5.322 4.527 0.011 0.000 0.317 97 F C 0.610 176.388 175.800 -0.037 0.000 1.104 97 F CA -0.609 57.344 58.000 -0.079 0.000 0.913 97 F CB 2.497 41.477 39.000 -0.033 0.000 1.170 97 F HN 0.716 nan 8.300 nan 0.000 0.450 98 A N 3.540 126.398 122.820 0.063 0.000 2.320 98 A HA 0.832 5.159 4.320 0.012 0.000 0.334 98 A C -2.689 174.822 177.584 -0.123 0.000 1.147 98 A CA -1.964 50.061 52.037 -0.021 0.000 0.820 98 A CB 0.657 19.622 19.000 -0.059 0.000 1.218 98 A HN 0.427 nan 8.150 nan 0.000 0.482 99 P HA 0.029 nan 4.420 nan 0.000 0.268 99 P C -0.092 177.133 177.300 -0.125 0.000 1.204 99 P CA 0.198 63.061 63.100 -0.396 0.000 0.768 99 P CB 0.560 31.771 31.700 -0.815 0.000 0.842 100 F N 2.801 122.615 119.950 -0.228 0.000 2.399 100 F HA 0.124 4.656 4.527 0.009 0.000 0.282 100 F C 0.749 176.482 175.800 -0.112 0.000 1.027 100 F CA 0.695 58.623 58.000 -0.120 0.000 1.333 100 F CB -0.151 38.820 39.000 -0.049 0.000 1.132 100 F HN 0.440 nan 8.300 nan 0.000 0.590 101 S N -0.256 115.468 115.700 0.039 0.000 2.643 101 S HA 0.508 4.985 4.470 0.012 0.000 0.270 101 S C -1.228 173.301 174.600 -0.118 0.000 1.166 101 S CA -0.960 57.191 58.200 -0.082 0.000 0.815 101 S CB 2.718 65.775 63.200 -0.238 0.000 1.139 101 S HN 0.229 nan 8.310 nan 0.000 0.472 102 K N 0.568 120.918 120.400 -0.083 0.000 2.616 102 K HA 0.292 4.619 4.320 0.012 0.000 0.255 102 K C -0.842 175.734 176.600 -0.040 0.000 0.995 102 K CA -0.295 55.965 56.287 -0.046 0.000 0.860 102 K CB 1.201 33.702 32.500 0.002 0.000 1.264 102 K HN 0.770 nan 8.250 nan 0.000 0.451 103 D N 2.800 123.167 120.400 -0.054 0.000 2.249 103 D HA -0.084 4.563 4.640 0.012 0.000 0.205 103 D C -0.197 176.081 176.300 -0.037 0.000 0.962 103 D CA 0.588 54.550 54.000 -0.065 0.000 0.860 103 D CB -0.197 40.539 40.800 -0.107 0.000 0.955 103 D HN 0.776 nan 8.370 nan 0.000 0.505 104 N N -0.758 117.938 118.700 -0.007 0.000 2.754 104 N HA -0.161 4.586 4.740 0.012 0.000 0.248 104 N C 1.107 176.618 175.510 0.003 0.000 1.093 104 N CA 0.011 53.072 53.050 0.018 0.000 0.699 104 N CB -1.034 37.465 38.487 0.020 0.000 1.016 104 N HN 0.429 nan 8.380 nan 0.000 0.552 105 G N 0.440 109.224 108.800 -0.026 0.000 2.476 105 G HA2 -0.241 3.726 3.960 0.012 0.000 0.218 105 G HA3 -0.241 3.726 3.960 0.012 0.000 0.218 105 G C 1.298 176.188 174.900 -0.017 0.000 1.164 105 G CA 1.328 46.393 45.100 -0.058 0.000 0.768 105 G HN 0.485 nan 8.290 nan 0.000 0.560 106 I N -0.159 120.434 120.570 0.039 0.000 2.233 106 I HA -0.071 4.106 4.170 0.012 0.000 0.243 106 I C 3.038 179.301 176.117 0.242 0.000 1.093 106 I CA 0.774 62.135 61.300 0.103 0.000 1.380 106 I CB -0.270 37.803 38.000 0.121 0.000 1.067 106 I HN 0.061 nan 8.210 nan 0.000 0.413 107 R N 0.928 121.545 120.500 0.196 0.000 2.083 107 R HA -0.157 4.190 4.340 0.012 0.000 0.237 107 R C 2.329 178.673 176.300 0.072 0.000 1.137 107 R CA 1.612 57.817 56.100 0.176 0.000 0.951 107 R CB -0.424 29.944 30.300 0.113 0.000 0.851 107 R HN 0.334 nan 8.270 nan 0.000 0.434 108 I N -0.217 120.373 120.570 0.033 0.000 2.226 108 I HA -0.164 4.013 4.170 0.012 0.000 0.245 108 I C 2.392 178.485 176.117 -0.039 0.000 1.100 108 I CA 1.401 62.689 61.300 -0.020 0.000 1.374 108 I CB -0.645 37.334 38.000 -0.035 0.000 1.057 108 I HN 0.336 nan 8.210 nan 0.000 0.413 109 G N -0.349 108.449 108.800 -0.003 0.000 2.564 109 G HA2 -0.245 3.723 3.960 0.012 0.000 0.216 109 G HA3 -0.245 3.723 3.960 0.012 0.000 0.216 109 G C 1.676 176.567 174.900 -0.016 0.000 1.124 109 G CA 0.968 46.063 45.100 -0.009 0.000 0.764 109 G HN 0.371 nan 8.290 nan 0.000 0.550 110 S N -0.083 115.539 115.700 -0.130 0.000 2.383 110 S HA -0.082 4.395 4.470 0.012 0.000 0.227 110 S C 2.259 176.672 174.600 -0.312 0.000 1.026 110 S CA 1.727 59.601 58.200 -0.542 0.000 0.981 110 S CB -0.052 62.747 63.200 -0.668 0.000 0.818 110 S HN 0.614 nan 8.310 nan 0.000 0.472 111 R N -0.502 119.888 120.500 -0.183 0.000 2.310 111 R HA 0.299 4.647 4.340 0.012 0.000 0.199 111 R C 1.192 177.430 176.300 -0.102 0.000 0.891 111 R CA 0.638 56.660 56.100 -0.130 0.000 1.060 111 R CB -0.350 29.878 30.300 -0.120 0.000 1.188 111 R HN 0.328 nan 8.270 nan 0.000 0.607 112 G N -0.281 108.451 108.800 -0.112 0.000 2.621 112 G HA2 0.120 4.087 3.960 0.012 0.000 0.271 112 G HA3 0.120 4.087 3.960 0.012 0.000 0.271 112 G C -1.087 173.784 174.900 -0.048 0.000 1.236 112 G CA -0.576 44.433 45.100 -0.151 0.000 0.958 112 G HN 0.452 nan 8.290 nan 0.000 0.512 113 H N 0.186 119.158 119.070 -0.163 0.000 2.741 113 H HA 0.244 4.806 4.556 0.011 0.000 0.261 113 H C -0.315 174.769 175.328 -0.406 0.000 1.365 113 H CA -0.795 55.083 56.048 -0.283 0.000 1.266 113 H CB 0.448 30.017 29.762 -0.322 0.000 1.485 113 H HN -0.006 nan 8.280 nan 0.000 0.529 114 I N 2.778 123.222 120.570 -0.211 0.000 2.404 114 I HA 0.130 4.307 4.170 0.012 0.000 0.293 114 I C 0.319 176.276 176.117 -0.266 0.000 0.992 114 I CA -0.891 60.259 61.300 -0.249 0.000 1.149 114 I CB 0.616 38.520 38.000 -0.161 0.000 1.315 114 I HN 0.365 nan 8.210 nan 0.000 0.446 115 F N 4.072 123.898 119.950 -0.207 0.000 2.553 115 F HA 0.090 4.621 4.527 0.007 0.000 0.356 115 F C 0.845 176.542 175.800 -0.172 0.000 1.142 115 F CA 0.051 57.954 58.000 -0.162 0.000 1.322 115 F CB 0.609 39.530 39.000 -0.132 0.000 1.126 115 F HN 0.089 nan 8.300 nan 0.000 0.599 116 V N 5.289 125.269 119.914 0.109 0.000 2.530 116 V HA 0.264 4.391 4.120 0.012 0.000 0.282 116 V C 0.350 176.488 176.094 0.073 0.000 1.048 116 V CA -0.168 62.157 62.300 0.042 0.000 0.997 116 V CB 0.603 32.466 31.823 0.067 0.000 0.987 116 V HN 0.605 nan 8.190 nan 0.000 0.477 117 I N 2.756 123.338 120.570 0.020 0.000 3.580 117 I HA 1.031 5.208 4.170 0.012 0.000 0.296 117 I C -0.499 175.639 176.117 0.034 0.000 1.146 117 I CA -1.353 59.957 61.300 0.016 0.000 1.051 117 I CB 2.455 40.388 38.000 -0.111 0.000 1.364 117 I HN 0.519 nan 8.210 nan 0.000 0.482 118 R N 0.418 120.939 120.500 0.034 0.000 3.062 118 R HA 0.263 4.610 4.340 0.012 0.000 0.279 118 R C -1.691 174.634 176.300 0.042 0.000 1.003 118 R CA -0.396 55.714 56.100 0.016 0.000 0.872 118 R CB 0.496 30.803 30.300 0.012 0.000 1.280 118 R HN 0.789 nan 8.270 nan 0.000 0.516 119 E N 0.018 120.236 120.200 0.029 0.000 2.320 119 E HA -0.153 4.204 4.350 0.012 0.000 0.234 119 E C -2.404 174.261 176.600 0.109 0.000 1.183 119 E CA 1.292 57.788 56.400 0.161 0.000 0.713 119 E CB -1.143 28.696 29.700 0.231 0.000 1.226 119 E HN 0.473 nan 8.360 nan 0.000 0.382 120 P HA 0.440 nan 4.420 nan 0.000 0.281 120 P C -0.347 176.490 177.300 -0.773 0.000 1.249 120 P CA -0.366 62.564 63.100 -0.283 0.000 0.810 120 P CB 0.653 32.217 31.700 -0.227 0.000 1.008 121 F N -0.860 118.583 119.950 -0.846 0.000 2.713 121 F HA 0.641 5.178 4.527 0.015 0.000 0.311 121 F C -1.948 173.430 175.800 -0.704 0.000 1.141 121 F CA -1.370 55.811 58.000 -1.364 0.000 0.939 121 F CB 0.580 39.164 39.000 -0.693 0.000 1.325 121 F HN 0.035 nan 8.300 nan 0.000 0.453 122 V N 1.412 121.085 119.914 -0.403 0.000 2.628 122 V HA 0.814 4.941 4.120 0.012 0.000 0.306 122 V C -0.593 175.404 176.094 -0.162 0.000 1.045 122 V CA -0.493 61.556 62.300 -0.418 0.000 0.905 122 V CB 1.420 32.647 31.823 -0.993 0.000 0.997 122 V HN 0.995 nan 8.190 nan 0.000 0.436 123 S N 2.127 117.896 115.700 0.114 0.000 2.541 123 S HA 0.705 5.182 4.470 0.012 0.000 0.271 123 S C -1.078 173.878 174.600 0.593 0.000 1.133 123 S CA -0.367 58.111 58.200 0.464 0.000 0.876 123 S CB 1.483 65.114 63.200 0.719 0.000 1.105 123 S HN 0.839 nan 8.310 nan 0.000 0.470 124 c N 2.639 121.565 118.600 0.544 0.000 2.614 124 c HA 0.923 5.500 4.570 0.012 0.000 0.320 124 c C 0.489 174.631 174.090 0.086 0.000 1.200 124 c CA -0.745 55.831 56.329 0.412 0.000 1.700 124 c CB 1.190 43.921 42.510 0.368 0.000 2.275 124 c HN 0.952 nan 8.230 nan 0.000 0.492 125 S N 1.475 117.119 115.700 -0.094 0.000 2.718 125 S HA 0.593 5.071 4.470 0.012 0.000 0.300 125 S C -2.212 172.209 174.600 -0.298 0.000 1.117 125 S CA -0.987 56.825 58.200 -0.647 0.000 1.002 125 S CB 1.305 63.920 63.200 -0.975 0.000 1.092 125 S HN 0.634 nan 8.310 nan 0.000 0.542 126 P HA 0.227 nan 4.420 nan 0.000 0.252 126 P C 0.498 177.751 177.300 -0.078 0.000 1.265 126 P CA 0.468 63.492 63.100 -0.125 0.000 0.775 126 P CB -0.136 31.508 31.700 -0.093 0.000 1.128 127 I N -0.909 119.607 120.570 -0.090 0.000 4.607 127 I HA 0.136 4.313 4.170 0.012 0.000 0.324 127 I C 0.704 176.840 176.117 0.033 0.000 1.279 127 I CA 0.115 61.403 61.300 -0.021 0.000 1.286 127 I CB 0.840 38.826 38.000 -0.024 0.000 1.265 127 I HN 0.007 nan 8.210 nan 0.000 0.446 128 E N -0.784 119.453 120.200 0.061 0.000 2.416 128 E HA 0.379 4.736 4.350 0.012 0.000 0.280 128 E C -1.625 175.089 176.600 0.188 0.000 1.055 128 E CA -0.902 55.571 56.400 0.122 0.000 0.825 128 E CB 1.813 31.576 29.700 0.105 0.000 1.312 128 E HN -0.126 nan 8.360 nan 0.000 0.452 129 c N 0.745 119.456 118.600 0.184 0.000 2.411 129 c HA 0.682 5.260 4.570 0.012 0.000 0.330 129 c C -0.207 173.880 174.090 -0.005 0.000 1.224 129 c CA -0.513 55.923 56.329 0.178 0.000 1.770 129 c CB 0.526 43.164 42.510 0.212 0.000 2.297 129 c HN 0.566 nan 8.230 nan 0.000 0.507 130 R N 0.791 121.235 120.500 -0.093 0.000 2.854 130 R HA 0.678 5.025 4.340 0.012 0.000 0.271 130 R C -0.979 174.950 176.300 -0.618 0.000 0.996 130 R CA -0.488 55.339 56.100 -0.456 0.000 0.961 130 R CB 1.726 31.521 30.300 -0.841 0.000 1.182 130 R HN 0.625 nan 8.270 nan 0.000 0.479 131 T N 2.372 116.512 114.554 -0.690 0.000 2.772 131 T HA 0.416 4.773 4.350 0.012 0.000 0.288 131 T C -0.703 173.520 174.700 -0.795 0.000 0.994 131 T CA -0.369 61.367 62.100 -0.607 0.000 0.951 131 T CB 0.158 68.802 68.868 -0.374 0.000 0.933 131 T HN 0.187 nan 8.240 nan 0.000 0.447 132 F N 3.683 123.101 119.950 -0.886 0.000 2.377 132 F HA 0.762 5.300 4.527 0.017 0.000 0.328 132 F C 0.090 175.344 175.800 -0.909 0.000 1.094 132 F CA -0.977 56.322 58.000 -1.168 0.000 1.093 132 F CB 0.969 38.928 39.000 -1.734 0.000 1.214 132 F HN 0.563 nan 8.300 nan 0.000 0.518 133 F N -0.724 118.925 119.950 -0.501 0.000 2.719 133 F HA 0.668 5.200 4.527 0.008 0.000 0.309 133 F C -2.251 173.400 175.800 -0.249 0.000 1.138 133 F CA -1.667 56.124 58.000 -0.349 0.000 0.943 133 F CB 0.950 39.764 39.000 -0.310 0.000 1.304 133 F HN 0.174 nan 8.300 nan 0.000 0.445 134 L N 2.496 123.782 121.223 0.104 0.000 2.296 134 L HA 0.651 4.999 4.340 0.012 0.000 0.286 134 L C 0.153 177.093 176.870 0.117 0.000 1.023 134 L CA -0.669 54.202 54.840 0.051 0.000 0.812 134 L CB 1.986 44.097 42.059 0.087 0.000 1.223 134 L HN 0.977 nan 8.230 nan 0.000 0.421 135 T N -1.112 113.476 114.554 0.056 0.000 2.944 135 T HA 0.281 4.639 4.350 0.012 0.000 0.284 135 T C 0.349 175.120 174.700 0.119 0.000 1.010 135 T CA -0.767 61.376 62.100 0.071 0.000 1.025 135 T CB 1.912 70.708 68.868 -0.119 0.000 1.079 135 T HN 0.461 nan 8.240 nan 0.000 0.516 136 Q N 0.006 119.908 119.800 0.169 0.000 2.220 136 Q HA 0.233 4.580 4.340 0.012 0.000 0.205 136 Q C 1.402 177.546 176.000 0.240 0.000 0.865 136 Q CA 0.533 56.462 55.803 0.209 0.000 0.960 136 Q CB 0.478 29.330 28.738 0.189 0.000 1.097 136 Q HN 1.252 nan 8.270 nan 0.000 0.493 137 G N 1.962 110.900 108.800 0.229 0.000 2.225 137 G HA2 -0.287 3.680 3.960 0.012 0.000 0.267 137 G HA3 -0.287 3.680 3.960 0.012 0.000 0.267 137 G C 0.163 175.151 174.900 0.146 0.000 1.024 137 G CA 0.785 46.018 45.100 0.221 0.000 0.784 137 G HN 0.463 nan 8.290 nan 0.000 0.507 138 S N -1.484 114.329 115.700 0.189 0.000 2.651 138 S HA 0.861 5.339 4.470 0.012 0.000 0.279 138 S C -0.547 174.077 174.600 0.039 0.000 1.148 138 S CA -1.222 57.020 58.200 0.071 0.000 0.837 138 S CB 2.551 65.814 63.200 0.105 0.000 1.138 138 S HN 0.611 nan 8.310 nan 0.000 0.478 139 L N 1.148 122.329 121.223 -0.069 0.000 2.334 139 L HA 0.522 4.869 4.340 0.012 0.000 0.273 139 L C -0.373 176.416 176.870 -0.135 0.000 1.013 139 L CA -1.154 53.594 54.840 -0.154 0.000 0.816 139 L CB 1.373 43.281 42.059 -0.251 0.000 1.278 139 L HN 0.616 nan 8.230 nan 0.000 0.431 140 L N 2.739 123.856 121.223 -0.177 0.000 2.514 140 L HA -0.006 4.341 4.340 0.012 0.000 0.280 140 L C 0.919 177.688 176.870 -0.168 0.000 1.223 140 L CA 0.284 54.970 54.840 -0.256 0.000 0.864 140 L CB -0.079 41.837 42.059 -0.239 0.000 1.118 140 L HN 0.772 nan 8.230 nan 0.000 0.494 141 N N 0.920 119.504 118.700 -0.194 0.000 2.776 141 N HA -0.195 4.553 4.740 0.012 0.000 0.250 141 N C -0.698 174.781 175.510 -0.052 0.000 1.112 141 N CA 1.102 54.112 53.050 -0.067 0.000 0.733 141 N CB -0.749 37.720 38.487 -0.030 0.000 1.097 141 N HN 0.798 nan 8.380 nan 0.000 0.558 142 D N -0.522 119.841 120.400 -0.062 0.000 2.527 142 D HA 0.318 4.965 4.640 0.012 0.000 0.233 142 D C 1.273 177.570 176.300 -0.005 0.000 1.063 142 D CA -0.517 53.471 54.000 -0.019 0.000 0.880 142 D CB 0.982 41.782 40.800 -0.001 0.000 1.457 142 D HN 0.127 nan 8.370 nan 0.000 0.475 143 K N 1.220 121.600 120.400 -0.034 0.000 2.209 143 K HA -0.172 4.155 4.320 0.012 0.000 0.204 143 K C 0.945 177.465 176.600 -0.134 0.000 1.048 143 K CA 1.126 57.354 56.287 -0.098 0.000 0.940 143 K CB -0.196 32.197 32.500 -0.177 0.000 0.729 143 K HN 0.482 nan 8.250 nan 0.000 0.451 144 H N 1.246 120.303 119.070 -0.021 0.000 2.559 144 H HA 0.016 4.580 4.556 0.013 0.000 0.273 144 H C 1.519 176.859 175.328 0.019 0.000 1.000 144 H CA 1.307 57.343 56.048 -0.019 0.000 1.195 144 H CB 0.267 29.994 29.762 -0.059 0.000 1.368 144 H HN 0.473 nan 8.280 nan 0.000 0.592 145 S N -0.326 115.441 115.700 0.110 0.000 2.671 145 S HA -0.045 4.433 4.470 0.012 0.000 0.220 145 S C 1.261 175.958 174.600 0.162 0.000 0.951 145 S CA -0.256 58.015 58.200 0.118 0.000 0.932 145 S CB -0.112 63.111 63.200 0.038 0.000 0.777 145 S HN 0.388 nan 8.310 nan 0.000 0.508 146 N N 2.162 120.931 118.700 0.115 0.000 2.009 146 N HA -0.087 4.660 4.740 0.012 0.000 0.186 146 N C 1.413 176.984 175.510 0.102 0.000 1.105 146 N CA 1.202 54.314 53.050 0.102 0.000 0.907 146 N CB -0.650 37.867 38.487 0.050 0.000 1.046 146 N HN 0.491 nan 8.380 nan 0.000 0.433 147 G N 0.082 108.930 108.800 0.080 0.000 3.356 147 G HA2 -0.026 3.941 3.960 0.012 0.000 0.239 147 G HA3 -0.026 3.941 3.960 0.012 0.000 0.239 147 G C 0.372 175.318 174.900 0.077 0.000 1.252 147 G CA 0.192 45.330 45.100 0.063 0.000 1.611 147 G HN 0.589 nan 8.290 nan 0.000 0.580 148 T N -1.991 112.626 114.554 0.104 0.000 3.953 148 T HA 0.229 4.586 4.350 0.012 0.000 0.236 148 T C 1.081 175.823 174.700 0.070 0.000 0.861 148 T CA -0.129 62.038 62.100 0.112 0.000 0.909 148 T CB 0.337 69.297 68.868 0.154 0.000 1.240 148 T HN 0.032 nan 8.240 nan 0.000 0.683 149 V N -0.072 119.862 119.914 0.034 0.000 3.497 149 V HA 0.094 4.221 4.120 0.012 0.000 0.272 149 V C 2.281 178.373 176.094 -0.005 0.000 1.474 149 V CA 0.020 62.319 62.300 -0.001 0.000 1.025 149 V CB 0.180 31.984 31.823 -0.032 0.000 0.820 149 V HN 0.595 nan 8.190 nan 0.000 0.437 150 K N 0.580 120.980 120.400 -0.001 0.000 2.286 150 K HA -0.249 4.078 4.320 0.012 0.000 0.203 150 K C 0.719 177.292 176.600 -0.045 0.000 1.045 150 K CA 1.722 57.994 56.287 -0.024 0.000 0.935 150 K CB -0.188 32.296 32.500 -0.027 0.000 0.737 150 K HN 0.347 nan 8.250 nan 0.000 0.460 151 D N -0.261 120.127 120.400 -0.021 0.000 2.154 151 D HA -0.151 4.496 4.640 0.012 0.000 0.165 151 D C -0.218 176.047 176.300 -0.059 0.000 1.405 151 D CA 1.542 55.529 54.000 -0.022 0.000 1.308 151 D CB -0.496 40.283 40.800 -0.034 0.000 1.265 151 D HN 0.449 nan 8.370 nan 0.000 0.498 152 R N -0.281 120.125 120.500 -0.158 0.000 2.740 152 R HA 0.693 5.040 4.340 0.012 0.000 0.273 152 R C -0.665 175.515 176.300 -0.199 0.000 0.998 152 R CA -0.158 55.758 56.100 -0.308 0.000 0.900 152 R CB 2.659 32.438 30.300 -0.869 0.000 1.223 152 R HN 0.200 nan 8.270 nan 0.000 0.466 153 S N -0.474 115.152 115.700 -0.123 0.000 2.686 153 S HA 0.242 4.720 4.470 0.012 0.000 0.273 153 S C -2.668 171.853 174.600 -0.132 0.000 1.060 153 S CA -0.995 57.098 58.200 -0.179 0.000 0.845 153 S CB 1.650 64.747 63.200 -0.172 0.000 1.086 153 S HN 0.446 nan 8.310 nan 0.000 0.461 154 P HA 0.193 nan 4.420 nan 0.000 0.242 154 P C 0.768 177.966 177.300 -0.169 0.000 1.197 154 P CA 0.504 63.438 63.100 -0.277 0.000 0.765 154 P CB -0.402 31.093 31.700 -0.341 0.000 0.936 155 F N -0.698 119.329 119.950 0.128 0.000 2.656 155 F HA 0.228 4.761 4.527 0.011 0.000 0.291 155 F C 1.383 177.253 175.800 0.117 0.000 1.122 155 F CA -0.925 57.140 58.000 0.109 0.000 1.427 155 F CB -0.294 38.763 39.000 0.095 0.000 1.125 155 F HN -0.272 nan 8.300 nan 0.000 0.583 156 R N 1.655 122.304 120.500 0.247 0.000 2.486 156 R HA 0.093 4.440 4.340 0.012 0.000 0.303 156 R C -0.538 175.839 176.300 0.127 0.000 0.958 156 R CA 0.664 56.884 56.100 0.200 0.000 1.077 156 R CB -0.113 30.345 30.300 0.264 0.000 0.921 156 R HN -0.088 nan 8.270 nan 0.000 0.406 157 T N 4.108 118.691 114.554 0.048 0.000 2.909 157 T HA 0.441 4.798 4.350 0.012 0.000 0.299 157 T C -1.513 173.025 174.700 -0.269 0.000 1.073 157 T CA -0.708 61.352 62.100 -0.067 0.000 0.999 157 T CB 0.984 69.875 68.868 0.039 0.000 1.098 157 T HN 0.399 nan 8.240 nan 0.000 0.477 158 L N 4.782 125.726 121.223 -0.465 0.000 2.275 158 L HA 0.780 5.127 4.340 0.012 0.000 0.288 158 L C -0.832 175.522 176.870 -0.860 0.000 1.046 158 L CA 0.227 54.726 54.840 -0.567 0.000 0.805 158 L CB 0.257 42.030 42.059 -0.476 0.000 1.193 158 L HN 0.720 nan 8.230 nan 0.000 0.426 159 M N 3.083 122.082 119.600 -1.002 0.000 2.779 159 M HA 0.666 5.154 4.480 0.012 0.000 0.277 159 M C -0.803 174.629 176.300 -1.446 0.000 1.284 159 M CA -0.697 53.928 55.300 -1.124 0.000 0.801 159 M CB 2.508 34.511 32.600 -0.996 0.000 1.712 159 M HN 0.660 nan 8.290 nan 0.000 0.453 160 S N 0.091 115.126 115.700 -1.108 0.000 2.565 160 S HA 0.902 5.379 4.470 0.012 0.000 0.269 160 S C -1.160 173.121 174.600 -0.532 0.000 1.153 160 S CA -0.713 56.860 58.200 -1.045 0.000 0.835 160 S CB 1.821 64.160 63.200 -1.434 0.000 1.122 160 S HN 0.975 nan 8.310 nan 0.000 0.462 161 V N -1.472 118.204 119.914 -0.397 0.000 3.182 161 V HA 0.744 4.871 4.120 0.012 0.000 0.308 161 V C -0.912 174.997 176.094 -0.310 0.000 1.240 161 V CA -1.313 60.852 62.300 -0.225 0.000 1.063 161 V CB 1.170 32.961 31.823 -0.053 0.000 1.076 161 V HN 1.027 nan 8.190 nan 0.000 0.446 162 E N 1.230 121.304 120.200 -0.211 0.000 2.354 162 E HA 0.464 4.821 4.350 0.012 0.000 0.269 162 E C -0.191 176.279 176.600 -0.217 0.000 1.036 162 E CA -0.662 55.620 56.400 -0.197 0.000 0.876 162 E CB 1.583 31.218 29.700 -0.107 0.000 1.009 162 E HN 0.861 nan 8.360 nan 0.000 0.416 163 V N 1.295 121.048 119.914 -0.268 0.000 2.726 163 V HA 0.114 4.241 4.120 0.012 0.000 0.304 163 V C 1.360 177.285 176.094 -0.282 0.000 1.115 163 V CA 0.792 62.880 62.300 -0.354 0.000 1.264 163 V CB -0.498 30.968 31.823 -0.595 0.000 0.867 163 V HN 1.044 nan 8.190 nan 0.000 0.498 164 G N 2.444 111.093 108.800 -0.251 0.000 2.258 164 G HA2 -0.210 3.757 3.960 0.012 0.000 0.233 164 G HA3 -0.210 3.757 3.960 0.012 0.000 0.233 164 G C 0.172 174.999 174.900 -0.122 0.000 1.006 164 G CA 0.297 45.297 45.100 -0.167 0.000 0.620 164 G HN 0.913 nan 8.290 nan 0.000 0.511 165 Q N 1.414 121.137 119.800 -0.129 0.000 2.299 165 Q HA 0.541 4.888 4.340 0.012 0.000 0.246 165 Q C 0.752 176.675 176.000 -0.128 0.000 0.935 165 Q CA 0.218 55.959 55.803 -0.105 0.000 0.887 165 Q CB 1.292 29.975 28.738 -0.091 0.000 1.223 165 Q HN 0.629 nan 8.270 nan 0.000 0.439 166 S N 1.616 117.244 115.700 -0.120 0.000 2.593 166 S HA 0.225 4.702 4.470 0.012 0.000 0.269 166 S C -2.100 172.369 174.600 -0.218 0.000 1.334 166 S CA -1.259 56.845 58.200 -0.161 0.000 1.015 166 S CB 0.454 63.578 63.200 -0.127 0.000 0.912 166 S HN 0.466 nan 8.310 nan 0.000 0.541 167 P HA 0.128 nan 4.420 nan 0.000 0.225 167 P C -0.856 176.315 177.300 -0.215 0.000 1.768 167 P CA -0.349 62.357 63.100 -0.657 0.000 0.943 167 P CB -1.250 29.557 31.700 -1.489 0.000 1.936 168 N N -1.417 117.216 118.700 -0.112 0.000 2.513 168 N HA 0.066 4.813 4.740 0.012 0.000 0.274 168 N C 0.587 176.035 175.510 -0.103 0.000 1.189 168 N CA -0.809 52.148 53.050 -0.154 0.000 0.975 168 N CB 0.516 38.901 38.487 -0.170 0.000 1.157 168 N HN -0.245 nan 8.380 nan 0.000 0.465 169 V N 1.169 120.790 119.914 -0.488 0.000 3.442 169 V HA -0.159 3.968 4.120 0.012 0.000 0.278 169 V C 1.258 177.205 176.094 -0.244 0.000 1.215 169 V CA 0.730 62.728 62.300 -0.503 0.000 1.227 169 V CB -2.323 28.901 31.823 -0.997 0.000 0.987 169 V HN 0.758 nan 8.190 nan 0.000 0.468 170 Q N 0.180 120.046 119.800 0.109 0.000 2.253 170 Q HA -0.297 4.050 4.340 0.012 0.000 0.216 170 Q C 1.022 177.054 176.000 0.053 0.000 0.967 170 Q CA 1.027 56.871 55.803 0.068 0.000 1.030 170 Q CB -0.559 28.197 28.738 0.029 0.000 1.299 170 Q HN 0.833 nan 8.270 nan 0.000 0.541 171 A N 1.200 124.085 122.820 0.107 0.000 2.340 171 A HA 0.455 4.783 4.320 0.012 0.000 0.268 171 A C 0.054 177.652 177.584 0.023 0.000 1.100 171 A CA -0.411 51.688 52.037 0.102 0.000 0.803 171 A CB 0.666 19.836 19.000 0.283 0.000 1.043 171 A HN 0.289 nan 8.150 nan 0.000 0.488 172 R N 1.855 122.293 120.500 -0.105 0.000 2.494 172 R HA 0.494 4.841 4.340 0.012 0.000 0.305 172 R C -1.498 174.695 176.300 -0.178 0.000 0.959 172 R CA -0.533 55.497 56.100 -0.116 0.000 0.864 172 R CB 0.878 31.061 30.300 -0.196 0.000 1.159 172 R HN 0.638 nan 8.270 nan 0.000 0.446 173 F N 3.501 123.349 119.950 -0.171 0.000 2.429 173 F HA 0.180 4.711 4.527 0.006 0.000 0.348 173 F C 0.579 176.243 175.800 -0.226 0.000 1.109 173 F CA 0.320 58.201 58.000 -0.198 0.000 1.232 173 F CB 1.114 40.044 39.000 -0.117 0.000 1.157 173 F HN 0.674 nan 8.300 nan 0.000 0.564 174 E N 3.558 123.070 120.200 -1.147 0.000 2.538 174 E HA 0.424 4.781 4.350 0.012 0.000 0.188 174 E C -0.473 175.564 176.600 -0.939 0.000 1.014 174 E CA 0.353 56.284 56.400 -0.781 0.000 1.140 174 E CB 0.047 29.356 29.700 -0.652 0.000 1.262 174 E HN 0.532 nan 8.360 nan 0.000 0.488 175 A N 0.549 122.699 122.820 -1.117 0.000 2.610 175 A HA 0.520 4.847 4.320 0.012 0.000 0.291 175 A C -1.091 176.320 177.584 -0.288 0.000 1.086 175 A CA -0.601 51.089 52.037 -0.579 0.000 0.677 175 A CB 1.348 19.974 19.000 -0.624 0.000 1.278 175 A HN -0.045 nan 8.150 nan 0.000 0.414 176 V N 1.106 121.088 119.914 0.114 0.000 2.405 176 V HA 0.558 4.685 4.120 0.012 0.000 0.264 176 V C 0.542 176.578 176.094 -0.097 0.000 1.048 176 V CA 0.997 63.360 62.300 0.105 0.000 0.966 176 V CB 0.078 31.987 31.823 0.142 0.000 1.015 176 V HN 1.608 nan 8.190 nan 0.000 0.477 177 A N 5.628 128.362 122.820 -0.143 0.000 2.589 177 A HA 0.711 5.038 4.320 0.012 0.000 0.296 177 A C -0.386 177.143 177.584 -0.092 0.000 1.062 177 A CA -0.736 51.146 52.037 -0.258 0.000 0.686 177 A CB 1.315 20.162 19.000 -0.255 0.000 1.282 177 A HN 0.948 nan 8.150 nan 0.000 0.404 178 W N 0.916 122.212 121.300 -0.005 0.000 2.653 178 W HA 0.571 5.239 4.660 0.013 0.000 0.391 178 W C -0.058 176.477 176.519 0.026 0.000 0.962 178 W CA 0.194 57.544 57.345 0.008 0.000 1.900 178 W CB 0.264 29.726 29.460 0.002 0.000 1.176 178 W HN 0.941 nan 8.180 nan 0.000 0.582 179 S N 0.953 116.755 115.700 0.170 0.000 2.586 179 S HA 0.617 5.094 4.470 0.012 0.000 0.296 179 S C -1.099 173.489 174.600 -0.020 0.000 1.120 179 S CA 0.097 58.393 58.200 0.160 0.000 0.927 179 S CB 0.708 64.072 63.200 0.273 0.000 1.114 179 S HN 0.402 nan 8.310 nan 0.000 0.453 180 A N 2.466 125.299 122.820 0.023 0.000 2.552 180 A HA 0.996 5.323 4.320 0.012 0.000 0.288 180 A C -0.372 177.142 177.584 -0.117 0.000 1.193 180 A CA -0.554 51.450 52.037 -0.054 0.000 0.713 180 A CB 1.661 20.635 19.000 -0.043 0.000 1.305 180 A HN 1.186 nan 8.150 nan 0.000 0.424 181 T N -1.394 113.033 114.554 -0.212 0.000 3.047 181 T HA 0.688 5.046 4.350 0.012 0.000 0.340 181 T C -1.441 173.059 174.700 -0.332 0.000 1.421 181 T CA 0.442 62.314 62.100 -0.380 0.000 1.090 181 T CB 1.194 69.874 68.868 -0.312 0.000 1.292 181 T HN 2.310 nan 8.240 nan 0.000 0.480 182 A N 1.835 124.462 122.820 -0.321 0.000 2.539 182 A HA 0.945 5.272 4.320 0.012 0.000 0.296 182 A C -0.688 176.873 177.584 -0.039 0.000 1.073 182 A CA -0.462 51.373 52.037 -0.337 0.000 0.700 182 A CB 0.714 19.069 19.000 -1.074 0.000 1.296 182 A HN 1.988 nan 8.150 nan 0.000 0.405 183 c N -0.583 118.128 118.600 0.186 0.000 3.302 183 c HA 0.762 5.339 4.570 0.012 0.000 0.347 183 c C -0.853 173.371 174.090 0.222 0.000 1.218 183 c CA -0.791 55.716 56.329 0.297 0.000 1.234 183 c CB 0.283 42.901 42.510 0.180 0.000 1.551 183 c HN 1.218 nan 8.230 nan 0.000 0.501 184 H N 0.630 119.600 119.070 -0.167 0.000 2.469 184 H HA 0.542 5.103 4.556 0.008 0.000 0.342 184 H C 0.517 175.765 175.328 -0.133 0.000 1.115 184 H CA 0.002 55.779 56.048 -0.452 0.000 1.204 184 H CB 1.509 30.572 29.762 -1.165 0.000 1.492 184 H HN 0.841 nan 8.280 nan 0.000 0.499 185 D N 2.298 122.739 120.400 0.067 0.000 2.339 185 D HA 0.141 4.788 4.640 0.012 0.000 0.217 185 D C 1.483 177.983 176.300 0.333 0.000 1.050 185 D CA 0.633 54.751 54.000 0.196 0.000 0.856 185 D CB 0.596 41.514 40.800 0.197 0.000 0.922 185 D HN 0.815 nan 8.370 nan 0.000 0.518 186 G N 0.016 109.081 108.800 0.443 0.000 2.253 186 G HA2 -0.273 3.694 3.960 0.012 0.000 0.209 186 G HA3 -0.273 3.694 3.960 0.012 0.000 0.209 186 G C 1.110 176.164 174.900 0.257 0.000 0.997 186 G CA 0.213 45.494 45.100 0.301 0.000 0.640 186 G HN 0.391 nan 8.290 nan 0.000 0.496 187 K N -0.322 120.211 120.400 0.222 0.000 2.312 187 K HA 0.321 4.649 4.320 0.012 0.000 0.206 187 K C 0.781 177.351 176.600 -0.051 0.000 1.121 187 K CA 0.581 56.918 56.287 0.084 0.000 0.923 187 K CB 0.585 33.097 32.500 0.019 0.000 1.162 187 K HN 0.268 nan 8.250 nan 0.000 0.478 188 K N -0.355 119.792 120.400 -0.422 0.000 2.469 188 K HA 0.295 4.622 4.320 0.012 0.000 0.268 188 K C -1.511 174.408 176.600 -1.136 0.000 1.027 188 K CA -0.827 55.001 56.287 -0.765 0.000 0.893 188 K CB 1.476 33.474 32.500 -0.838 0.000 1.460 188 K HN -0.112 nan 8.250 nan 0.000 0.449 189 W N 1.976 122.887 121.300 -0.648 0.000 2.376 189 W HA 0.440 5.100 4.660 0.000 0.000 0.322 189 W C -0.037 176.383 176.519 -0.164 0.000 1.160 189 W CA -0.388 56.771 57.345 -0.310 0.000 1.218 189 W CB 1.059 30.489 29.460 -0.049 0.000 1.205 189 W HN 0.197 nan 8.180 nan 0.000 0.559 190 M N 4.297 124.049 119.600 0.255 0.000 2.253 190 M HA 0.464 4.952 4.480 0.012 0.000 0.314 190 M C -0.501 175.815 176.300 0.027 0.000 1.019 190 M CA -0.236 55.183 55.300 0.199 0.000 0.932 190 M CB 1.253 33.952 32.600 0.164 0.000 1.606 190 M HN 0.508 nan 8.290 nan 0.000 0.430 191 T N 1.333 115.854 114.554 -0.054 0.000 2.930 191 T HA 0.798 5.155 4.350 0.012 0.000 0.290 191 T C -0.967 173.581 174.700 -0.253 0.000 1.052 191 T CA -0.787 61.180 62.100 -0.222 0.000 1.017 191 T CB 1.946 70.625 68.868 -0.315 0.000 1.137 191 T HN 0.466 nan 8.240 nan 0.000 0.511 192 V N 1.014 120.731 119.914 -0.328 0.000 2.509 192 V HA 0.703 4.830 4.120 0.012 0.000 0.289 192 V C 0.367 176.313 176.094 -0.247 0.000 1.026 192 V CA -0.653 61.463 62.300 -0.307 0.000 0.872 192 V CB 1.402 32.910 31.823 -0.524 0.000 1.017 192 V HN 1.320 nan 8.190 nan 0.000 0.436 193 G N 3.397 112.081 108.800 -0.194 0.000 2.416 193 G HA2 0.637 4.604 3.960 0.012 0.000 0.324 193 G HA3 0.637 4.604 3.960 0.012 0.000 0.324 193 G C -0.936 173.806 174.900 -0.263 0.000 1.194 193 G CA -0.518 44.445 45.100 -0.229 0.000 0.922 193 G HN 0.513 nan 8.290 nan 0.000 0.467 194 V N 1.650 121.318 119.914 -0.411 0.000 2.398 194 V HA 0.771 4.898 4.120 0.012 0.000 0.286 194 V C 0.500 175.896 176.094 -1.165 0.000 1.026 194 V CA -0.394 61.527 62.300 -0.632 0.000 0.868 194 V CB 1.127 32.560 31.823 -0.649 0.000 0.982 194 V HN 0.874 nan 8.190 nan 0.000 0.443 195 T N 2.368 116.395 114.554 -0.879 0.000 2.681 195 T HA 0.829 5.187 4.350 0.012 0.000 0.296 195 T C -0.181 174.416 174.700 -0.172 0.000 1.157 195 T CA 0.624 62.250 62.100 -0.790 0.000 1.025 195 T CB 1.511 70.180 68.868 -0.332 0.000 1.441 195 T HN 1.945 nan 8.240 nan 0.000 0.504 196 G N 1.516 110.414 108.800 0.163 0.000 2.655 196 G HA2 0.040 4.007 3.960 0.012 0.000 0.680 196 G HA3 0.040 4.007 3.960 0.012 0.000 0.680 196 G C -2.971 172.118 174.900 0.315 0.000 1.302 196 G CA -0.412 44.802 45.100 0.190 0.000 0.872 196 G HN 0.748 nan 8.290 nan 0.000 0.540 197 P HA 0.256 nan 4.420 nan 0.000 0.269 197 P C 0.155 177.537 177.300 0.138 0.000 1.209 197 P CA 0.360 63.528 63.100 0.115 0.000 0.776 197 P CB 0.556 32.291 31.700 0.057 0.000 0.876 198 D N 0.779 121.205 120.400 0.042 0.000 2.123 198 D HA -0.166 4.481 4.640 0.012 0.000 0.196 198 D C 1.873 178.184 176.300 0.019 0.000 0.992 198 D CA 2.111 56.114 54.000 0.004 0.000 0.833 198 D CB -0.482 40.260 40.800 -0.097 0.000 0.954 198 D HN 0.442 nan 8.370 nan 0.000 0.455 199 S N -1.057 114.646 115.700 0.005 0.000 2.603 199 S HA 0.089 4.566 4.470 0.012 0.000 0.220 199 S C 0.897 175.501 174.600 0.007 0.000 0.967 199 S CA 0.111 58.307 58.200 -0.007 0.000 0.920 199 S CB 0.124 63.317 63.200 -0.012 0.000 0.773 199 S HN 0.099 nan 8.310 nan 0.000 0.529 200 K N 0.818 121.240 120.400 0.036 0.000 3.360 200 K HA 0.407 4.735 4.320 0.012 0.000 0.179 200 K C -0.327 176.312 176.600 0.064 0.000 1.034 200 K CA 0.018 56.329 56.287 0.039 0.000 0.938 200 K CB 0.955 33.475 32.500 0.032 0.000 0.696 200 K HN 0.323 nan 8.250 nan 0.000 0.437 201 A N 0.585 123.465 122.820 0.099 0.000 2.448 201 A HA 0.332 4.660 4.320 0.012 0.000 0.239 201 A C -0.125 177.477 177.584 0.030 0.000 1.080 201 A CA -0.034 52.074 52.037 0.118 0.000 0.779 201 A CB 0.653 19.792 19.000 0.231 0.000 1.026 201 A HN 0.164 nan 8.150 nan 0.000 0.499 202 V N 0.985 120.882 119.914 -0.027 0.000 2.588 202 V HA 0.677 4.805 4.120 0.012 0.000 0.304 202 V C 0.089 176.120 176.094 -0.106 0.000 1.042 202 V CA 0.021 62.298 62.300 -0.039 0.000 0.877 202 V CB 1.526 33.336 31.823 -0.023 0.000 0.996 202 V HN 1.495 nan 8.190 nan 0.000 0.425 203 A N 6.534 129.310 122.820 -0.074 0.000 2.253 203 A HA 0.746 5.073 4.320 0.012 0.000 0.316 203 A C -0.656 176.892 177.584 -0.061 0.000 1.327 203 A CA -0.424 51.555 52.037 -0.096 0.000 0.917 203 A CB 0.950 19.918 19.000 -0.053 0.000 1.162 203 A HN 0.933 nan 8.150 nan 0.000 0.535 204 V N 4.580 124.461 119.914 -0.054 0.000 2.439 204 V HA 0.300 4.427 4.120 0.012 0.000 0.282 204 V C 0.068 176.184 176.094 0.037 0.000 1.039 204 V CA -0.148 62.141 62.300 -0.018 0.000 0.913 204 V CB 1.210 33.032 31.823 -0.002 0.000 0.983 204 V HN 0.733 nan 8.190 nan 0.000 0.460 205 I N 5.281 125.848 120.570 -0.004 0.000 2.336 205 I HA 0.426 4.603 4.170 0.012 0.000 0.292 205 I C 0.140 176.289 176.117 0.053 0.000 0.991 205 I CA -0.324 60.981 61.300 0.007 0.000 1.227 205 I CB 0.609 38.580 38.000 -0.049 0.000 1.366 205 I HN 0.613 nan 8.210 nan 0.000 0.466 206 H N 5.509 124.552 119.070 -0.045 0.000 2.573 206 H HA 0.441 5.004 4.556 0.011 0.000 0.351 206 H C -1.592 173.807 175.328 0.119 0.000 1.163 206 H CA -0.752 55.311 56.048 0.025 0.000 1.205 206 H CB 2.866 32.628 29.762 0.001 0.000 1.605 206 H HN 0.526 nan 8.280 nan 0.000 0.525 207 Y N -0.759 119.602 120.300 0.102 0.000 2.358 207 Y HA 0.293 4.854 4.550 0.019 0.000 0.324 207 Y C 0.517 176.457 175.900 0.067 0.000 1.123 207 Y CA 0.270 58.406 58.100 0.060 0.000 1.067 207 Y CB 1.290 39.764 38.460 0.023 0.000 1.230 207 Y HN 0.990 nan 8.280 nan 0.000 0.429 208 G N 2.935 111.509 108.800 -0.378 0.000 2.168 208 G HA2 -0.038 3.929 3.960 0.012 0.000 0.257 208 G HA3 -0.038 3.929 3.960 0.012 0.000 0.257 208 G C 0.952 175.829 174.900 -0.038 0.000 0.997 208 G CA 0.850 45.798 45.100 -0.253 0.000 0.708 208 G HN 2.158 nan 8.290 nan 0.000 0.520 209 G N -3.020 105.804 108.800 0.040 0.000 2.159 209 G HA2 0.210 4.177 3.960 0.012 0.000 0.227 209 G HA3 0.210 4.177 3.960 0.012 0.000 0.227 209 G C 0.689 175.674 174.900 0.141 0.000 0.986 209 G CA 1.151 46.309 45.100 0.097 0.000 0.651 209 G HN 2.412 nan 8.290 nan 0.000 0.523 210 V N -3.137 116.852 119.914 0.126 0.000 2.971 210 V HA 0.912 5.039 4.120 0.012 0.000 0.309 210 V C -2.601 173.465 176.094 -0.046 0.000 1.130 210 V CA -2.354 59.979 62.300 0.054 0.000 0.964 210 V CB 2.565 34.406 31.823 0.030 0.000 1.029 210 V HN 0.126 nan 8.190 nan 0.000 0.427 211 P HA 0.244 nan 4.420 nan 0.000 0.268 211 P C 0.274 177.497 177.300 -0.128 0.000 1.204 211 P CA 0.572 63.441 63.100 -0.384 0.000 0.768 211 P CB 1.321 32.752 31.700 -0.448 0.000 0.842 212 T N -1.774 112.737 114.554 -0.073 0.000 2.989 212 T HA 0.226 4.583 4.350 0.012 0.000 0.250 212 T C 0.205 174.889 174.700 -0.026 0.000 0.981 212 T CA 0.232 62.320 62.100 -0.020 0.000 0.980 212 T CB 0.251 69.134 68.868 0.025 0.000 1.133 212 T HN 0.329 nan 8.240 nan 0.000 0.489 213 D N -0.362 120.019 120.400 -0.030 0.000 2.615 213 D HA 0.654 5.301 4.640 0.012 0.000 0.267 213 D C -1.666 174.623 176.300 -0.017 0.000 1.236 213 D CA -0.429 53.562 54.000 -0.014 0.000 0.839 213 D CB 2.721 43.527 40.800 0.009 0.000 1.380 213 D HN 0.069 nan 8.370 nan 0.000 0.433 214 V N 0.468 120.379 119.914 -0.004 0.000 3.007 214 V HA 0.612 4.739 4.120 0.012 0.000 0.311 214 V C -0.606 175.491 176.094 0.006 0.000 1.120 214 V CA -0.773 61.523 62.300 -0.006 0.000 0.980 214 V CB 2.274 34.093 31.823 -0.008 0.000 1.033 214 V HN 0.396 nan 8.190 nan 0.000 0.429 215 V N 3.108 123.020 119.914 -0.003 0.000 2.409 215 V HA 0.472 4.599 4.120 0.012 0.000 0.290 215 V C -0.344 175.788 176.094 0.062 0.000 1.017 215 V CA -0.779 61.526 62.300 0.008 0.000 0.841 215 V CB 1.691 33.441 31.823 -0.122 0.000 1.003 215 V HN 0.852 nan 8.190 nan 0.000 0.426 216 N N 1.807 120.570 118.700 0.105 0.000 2.515 216 N HA 0.241 4.988 4.740 0.012 0.000 0.279 216 N C 0.268 175.882 175.510 0.172 0.000 1.164 216 N CA -0.116 52.997 53.050 0.105 0.000 0.982 216 N CB 1.691 40.230 38.487 0.088 0.000 1.170 216 N HN 0.640 nan 8.380 nan 0.000 0.474 217 S N 0.937 116.695 115.700 0.097 0.000 2.596 217 S HA -0.048 4.429 4.470 0.012 0.000 0.298 217 S C 0.905 175.563 174.600 0.098 0.000 1.255 217 S CA -0.167 58.050 58.200 0.029 0.000 1.083 217 S CB -0.105 63.078 63.200 -0.028 0.000 0.837 217 S HN 0.643 nan 8.310 nan 0.000 0.499 218 W N 4.267 125.592 121.300 0.042 0.000 3.211 218 W HA 0.583 5.250 4.660 0.011 0.000 0.292 218 W C 0.811 177.338 176.519 0.014 0.000 1.268 218 W CA 0.063 57.427 57.345 0.032 0.000 1.702 218 W CB -0.209 29.276 29.460 0.043 0.000 1.092 218 W HN 0.668 nan 8.180 nan 0.000 0.643 219 A N 0.637 123.223 122.820 -0.391 0.000 2.635 219 A HA 0.570 4.897 4.320 0.012 0.000 0.279 219 A C 1.649 179.117 177.584 -0.193 0.000 1.122 219 A CA 0.158 52.029 52.037 -0.277 0.000 0.965 219 A CB -0.651 18.090 19.000 -0.431 0.000 1.221 219 A HN 0.796 nan 8.150 nan 0.000 0.566 220 G N 0.159 108.870 108.800 -0.150 0.000 2.321 220 G HA2 -0.241 3.726 3.960 0.012 0.000 0.287 220 G HA3 -0.241 3.726 3.960 0.012 0.000 0.287 220 G C -0.150 174.693 174.900 -0.095 0.000 1.018 220 G CA 0.807 45.853 45.100 -0.090 0.000 0.855 220 G HN 0.614 nan 8.290 nan 0.000 0.507 221 D N -0.231 120.087 120.400 -0.137 0.000 2.381 221 D HA 0.356 5.003 4.640 0.012 0.000 0.245 221 D C 0.938 177.182 176.300 -0.092 0.000 1.297 221 D CA -0.626 53.309 54.000 -0.107 0.000 0.931 221 D CB -0.525 40.205 40.800 -0.116 0.000 1.334 221 D HN 0.620 nan 8.370 nan 0.000 0.535 222 I N 2.126 122.677 120.570 -0.033 0.000 7.277 222 I HA -0.331 3.846 4.170 0.012 0.000 0.126 222 I C -0.067 176.104 176.117 0.089 0.000 1.720 222 I CA -0.002 61.324 61.300 0.042 0.000 2.268 222 I CB -0.641 37.339 38.000 -0.034 0.000 3.404 222 I HN 0.344 nan 8.210 nan 0.000 0.234 223 L N 7.259 128.545 121.223 0.105 0.000 2.499 223 L HA 0.327 4.675 4.340 0.012 0.000 0.273 223 L C 0.812 177.782 176.870 0.167 0.000 1.195 223 L CA 0.737 55.579 54.840 0.003 0.000 0.882 223 L CB 0.288 42.332 42.059 -0.024 0.000 1.133 223 L HN 0.514 nan 8.230 nan 0.000 0.483 224 R N 2.472 123.051 120.500 0.131 0.000 2.817 224 R HA 0.772 5.119 4.340 0.012 0.000 0.268 224 R C -0.845 175.562 176.300 0.178 0.000 1.027 224 R CA -0.826 55.392 56.100 0.198 0.000 0.928 224 R CB 1.483 31.922 30.300 0.232 0.000 1.228 224 R HN 0.563 nan 8.270 nan 0.000 0.469 225 T N -1.491 113.164 114.554 0.168 0.000 2.591 225 T HA 0.148 4.505 4.350 0.012 0.000 0.274 225 T C 0.562 175.339 174.700 0.128 0.000 0.945 225 T CA -0.424 61.782 62.100 0.178 0.000 1.087 225 T CB 1.467 70.455 68.868 0.200 0.000 1.416 225 T HN 0.650 nan 8.240 nan 0.000 0.514 226 Q N 0.211 120.069 119.800 0.096 0.000 2.112 226 Q HA -0.099 4.248 4.340 0.012 0.000 0.206 226 Q C -0.109 175.887 176.000 -0.006 0.000 0.987 226 Q CA 1.628 57.450 55.803 0.032 0.000 0.858 226 Q CB -0.033 28.706 28.738 0.001 0.000 0.905 226 Q HN 0.602 nan 8.270 nan 0.000 0.420 227 E N -0.547 119.602 120.200 -0.085 0.000 2.868 227 E HA -0.156 4.202 4.350 0.012 0.000 0.278 227 E C -0.578 175.863 176.600 -0.264 0.000 1.009 227 E CA 1.145 57.536 56.400 -0.015 0.000 0.856 227 E CB -1.859 28.006 29.700 0.275 0.000 1.428 227 E HN 0.266 nan 8.360 nan 0.000 0.423 228 S N -1.325 113.940 115.700 -0.725 0.000 2.615 228 S HA 0.464 4.942 4.470 0.012 0.000 0.269 228 S C -0.747 173.388 174.600 -0.776 0.000 1.161 228 S CA 0.167 57.980 58.200 -0.646 0.000 0.817 228 S CB 2.137 65.388 63.200 0.084 0.000 1.131 228 S HN 0.178 nan 8.310 nan 0.000 0.467 229 S N 1.477 117.036 115.700 -0.235 0.000 2.544 229 S HA 0.277 4.754 4.470 0.012 0.000 0.290 229 S C 0.857 175.501 174.600 0.075 0.000 1.276 229 S CA -0.176 58.038 58.200 0.023 0.000 1.075 229 S CB -1.589 61.818 63.200 0.346 0.000 0.849 229 S HN 0.881 nan 8.310 nan 0.000 0.494 230 c N 3.991 122.624 118.600 0.055 0.000 2.705 230 c HA 0.795 5.372 4.570 0.012 0.000 0.311 230 c C 0.540 174.763 174.090 0.220 0.000 1.576 230 c CA -0.875 55.545 56.329 0.152 0.000 2.161 230 c CB -0.507 42.078 42.510 0.126 0.000 2.032 230 c HN 0.773 nan 8.230 nan 0.000 0.616 231 T N -0.026 114.692 114.554 0.273 0.000 2.879 231 T HA 0.506 4.863 4.350 0.012 0.000 0.290 231 T C -0.854 174.037 174.700 0.319 0.000 0.993 231 T CA -0.201 62.054 62.100 0.259 0.000 0.975 231 T CB 0.795 69.769 68.868 0.177 0.000 0.981 231 T HN 0.868 nan 8.240 nan 0.000 0.439 232 c N 4.021 122.768 118.600 0.244 0.000 2.319 232 c HA 0.667 5.244 4.570 0.012 0.000 0.323 232 c C 0.031 174.228 174.090 0.178 0.000 1.277 232 c CA -0.935 55.524 56.329 0.217 0.000 1.517 232 c CB -0.781 41.813 42.510 0.140 0.000 2.206 232 c HN 0.817 nan 8.230 nan 0.000 0.486 233 I N 3.397 124.092 120.570 0.208 0.000 2.439 233 I HA 0.254 4.431 4.170 0.012 0.000 0.283 233 I C 0.068 176.229 176.117 0.073 0.000 1.023 233 I CA 0.002 61.383 61.300 0.135 0.000 1.100 233 I CB 1.238 39.308 38.000 0.117 0.000 1.238 233 I HN 0.804 nan 8.210 nan 0.000 0.445 234 Q N 4.376 124.192 119.800 0.027 0.000 2.468 234 Q HA -0.258 4.089 4.340 0.012 0.000 0.289 234 Q C 1.043 176.872 176.000 -0.285 0.000 1.299 234 Q CA 0.762 56.550 55.803 -0.026 0.000 0.838 234 Q CB -1.243 27.506 28.738 0.018 0.000 1.195 234 Q HN 1.258 nan 8.270 nan 0.000 0.456 235 G N -0.910 107.559 108.800 -0.552 0.000 2.358 235 G HA2 -0.234 3.733 3.960 0.012 0.000 0.224 235 G HA3 -0.234 3.733 3.960 0.012 0.000 0.224 235 G C -0.274 174.262 174.900 -0.606 0.000 1.073 235 G CA 0.037 44.328 45.100 -1.348 0.000 0.635 235 G HN 0.375 nan 8.290 nan 0.000 0.509 236 D N 1.312 121.521 120.400 -0.318 0.000 2.249 236 D HA 0.551 5.198 4.640 0.012 0.000 0.246 236 D C 0.284 176.481 176.300 -0.171 0.000 1.114 236 D CA 0.081 53.924 54.000 -0.262 0.000 0.854 236 D CB 1.205 41.833 40.800 -0.288 0.000 1.132 236 D HN 0.353 nan 8.370 nan 0.000 0.461 237 c N 2.918 121.429 118.600 -0.149 0.000 2.376 237 c HA 0.546 5.123 4.570 0.012 0.000 0.335 237 c C -0.398 173.758 174.090 0.110 0.000 1.229 237 c CA -0.767 55.616 56.329 0.090 0.000 1.867 237 c CB -0.398 42.186 42.510 0.124 0.000 2.319 237 c HN 0.473 nan 8.230 nan 0.000 0.515 238 Y N 0.434 120.917 120.300 0.305 0.000 2.570 238 Y HA 0.777 5.334 4.550 0.011 0.000 0.345 238 Y C -0.155 176.050 175.900 0.509 0.000 1.014 238 Y CA -1.063 57.224 58.100 0.311 0.000 1.063 238 Y CB 0.964 39.476 38.460 0.086 0.000 1.272 238 Y HN 0.977 nan 8.280 nan 0.000 0.477 239 W N -1.122 120.303 121.300 0.208 0.000 3.057 239 W HA 0.778 5.447 4.660 0.016 0.000 0.328 239 W C -2.756 173.845 176.519 0.137 0.000 1.232 239 W CA -1.281 56.141 57.345 0.129 0.000 1.187 239 W CB 0.343 29.850 29.460 0.079 0.000 1.417 239 W HN 0.360 nan 8.180 nan 0.000 0.569 240 V N 2.815 122.846 119.914 0.195 0.000 2.581 240 V HA 0.661 4.788 4.120 0.012 0.000 0.303 240 V C 0.001 176.226 176.094 0.219 0.000 1.041 240 V CA -1.006 61.345 62.300 0.084 0.000 0.907 240 V CB 1.473 33.318 31.823 0.037 0.000 0.994 240 V HN 0.688 nan 8.190 nan 0.000 0.442 241 M N 2.315 122.067 119.600 0.253 0.000 2.501 241 M HA 0.568 5.055 4.480 0.012 0.000 0.293 241 M C -0.863 175.713 176.300 0.460 0.000 1.192 241 M CA -0.345 55.187 55.300 0.387 0.000 0.886 241 M CB 2.877 35.796 32.600 0.531 0.000 1.710 241 M HN 0.614 nan 8.290 nan 0.000 0.457 242 T N 0.356 115.104 114.554 0.323 0.000 2.907 242 T HA 0.567 4.924 4.350 0.012 0.000 0.292 242 T C -1.566 173.061 174.700 -0.122 0.000 1.043 242 T CA -0.569 61.650 62.100 0.198 0.000 1.003 242 T CB 1.863 70.835 68.868 0.173 0.000 1.084 242 T HN 0.606 nan 8.240 nan 0.000 0.483 243 D N 0.138 120.323 120.400 -0.358 0.000 2.764 243 D HA 0.570 5.217 4.640 0.012 0.000 0.227 243 D C -0.242 175.819 176.300 -0.399 0.000 1.347 243 D CA 0.205 53.855 54.000 -0.584 0.000 0.953 243 D CB 1.257 41.214 40.800 -1.404 0.000 1.476 243 D HN 0.971 nan 8.370 nan 0.000 0.585 244 G N 2.859 111.519 108.800 -0.233 0.000 2.362 244 G HA2 0.193 4.161 3.960 0.012 0.000 0.288 244 G HA3 0.193 4.161 3.960 0.012 0.000 0.288 244 G C -3.070 171.785 174.900 -0.074 0.000 1.305 244 G CA -0.814 44.189 45.100 -0.162 0.000 0.910 244 G HN 0.322 nan 8.290 nan 0.000 0.518 245 P HA 0.392 nan 4.420 nan 0.000 0.270 245 P C 0.697 178.014 177.300 0.029 0.000 1.223 245 P CA 0.785 63.851 63.100 -0.057 0.000 0.785 245 P CB 1.298 32.919 31.700 -0.131 0.000 0.923 246 A N 1.921 124.749 122.820 0.014 0.000 2.218 246 A HA -0.022 4.305 4.320 0.012 0.000 0.209 246 A C 1.353 178.860 177.584 -0.129 0.000 1.168 246 A CA 0.567 52.641 52.037 0.061 0.000 0.804 246 A CB -0.538 18.511 19.000 0.081 0.000 0.834 246 A HN 0.529 nan 8.150 nan 0.000 0.482 247 N N 0.514 119.087 118.700 -0.213 0.000 2.107 247 N HA 0.080 4.827 4.740 0.012 0.000 0.230 247 N C 0.740 175.746 175.510 -0.841 0.000 1.139 247 N CA 0.001 52.868 53.050 -0.305 0.000 1.110 247 N CB -0.718 37.666 38.487 -0.171 0.000 1.474 247 N HN 0.529 nan 8.380 nan 0.000 0.525 248 R N 1.181 121.103 120.500 -0.964 0.000 3.157 248 R HA -0.029 4.318 4.340 0.012 0.000 0.290 248 R C 0.252 175.629 176.300 -1.538 0.000 1.050 248 R CA -0.047 55.056 56.100 -1.661 0.000 1.189 248 R CB -0.222 29.652 30.300 -0.711 0.000 1.179 248 R HN 0.264 nan 8.270 nan 0.000 0.536 249 Q N -0.240 118.671 119.800 -1.481 0.000 2.342 249 Q HA 0.052 4.399 4.340 0.012 0.000 0.330 249 Q C -0.364 175.514 176.000 -0.203 0.000 1.117 249 Q CA 1.218 56.709 55.803 -0.520 0.000 1.010 249 Q CB 0.937 29.581 28.738 -0.157 0.000 1.204 249 Q HN 0.648 nan 8.270 nan 0.000 0.400 250 A N 3.167 125.980 122.820 -0.012 0.000 2.486 250 A HA 0.631 4.958 4.320 0.012 0.000 0.277 250 A C -1.060 176.192 177.584 -0.553 0.000 1.282 250 A CA -0.562 51.364 52.037 -0.184 0.000 0.784 250 A CB 1.465 20.449 19.000 -0.026 0.000 1.350 250 A HN 0.672 nan 8.150 nan 0.000 0.454 251 Q N -0.347 119.102 119.800 -0.585 0.000 2.340 251 Q HA 0.589 4.936 4.340 0.012 0.000 0.268 251 Q C -2.049 173.698 176.000 -0.421 0.000 1.031 251 Q CA -0.280 55.241 55.803 -0.470 0.000 0.804 251 Q CB 1.998 30.802 28.738 0.110 0.000 1.286 251 Q HN 0.631 nan 8.270 nan 0.000 0.448 252 Y N 0.155 120.628 120.300 0.289 0.000 2.462 252 Y HA 0.701 5.258 4.550 0.012 0.000 0.346 252 Y C -0.164 175.762 175.900 0.042 0.000 0.976 252 Y CA -1.098 57.125 58.100 0.205 0.000 1.044 252 Y CB 1.666 40.144 38.460 0.029 0.000 1.230 252 Y HN 0.349 nan 8.280 nan 0.000 0.455 253 R N 1.925 122.479 120.500 0.090 0.000 2.774 253 R HA 0.706 5.053 4.340 0.012 0.000 0.272 253 R C -1.616 174.499 176.300 -0.308 0.000 1.000 253 R CA -1.002 54.922 56.100 -0.294 0.000 0.906 253 R CB 2.770 32.639 30.300 -0.719 0.000 1.227 253 R HN 0.667 nan 8.270 nan 0.000 0.468 254 I N 1.676 121.951 120.570 -0.492 0.000 2.441 254 I HA 0.387 4.565 4.170 0.012 0.000 0.295 254 I C -0.964 174.726 176.117 -0.713 0.000 0.994 254 I CA -0.707 60.330 61.300 -0.438 0.000 1.144 254 I CB 1.166 38.975 38.000 -0.319 0.000 1.314 254 I HN 0.395 nan 8.210 nan 0.000 0.445 255 Y N 4.402 124.268 120.300 -0.722 0.000 2.485 255 Y HA 0.539 5.096 4.550 0.013 0.000 0.345 255 Y C -0.133 175.244 175.900 -0.871 0.000 0.998 255 Y CA -0.670 56.840 58.100 -0.983 0.000 1.059 255 Y CB 2.176 39.603 38.460 -1.723 0.000 1.234 255 Y HN 0.391 nan 8.280 nan 0.000 0.461 256 K N 1.909 122.040 120.400 -0.448 0.000 2.468 256 K HA 0.910 5.237 4.320 0.012 0.000 0.252 256 K C -1.872 174.636 176.600 -0.154 0.000 0.932 256 K CA -0.581 55.475 56.287 -0.385 0.000 0.794 256 K CB 1.658 33.893 32.500 -0.441 0.000 1.241 256 K HN 0.773 nan 8.250 nan 0.000 0.428 257 A N 2.643 125.433 122.820 -0.051 0.000 2.594 257 A HA 0.510 4.837 4.320 0.012 0.000 0.291 257 A C -1.804 175.710 177.584 -0.117 0.000 1.105 257 A CA -0.910 51.133 52.037 0.010 0.000 0.694 257 A CB 1.729 20.859 19.000 0.216 0.000 1.291 257 A HN 0.793 nan 8.150 nan 0.000 0.410 258 N N 0.529 119.141 118.700 -0.146 0.000 2.352 258 N HA 0.279 5.027 4.740 0.012 0.000 0.291 258 N C -0.799 174.533 175.510 -0.296 0.000 1.040 258 N CA -0.157 52.771 53.050 -0.205 0.000 0.864 258 N CB 1.568 39.962 38.487 -0.155 0.000 1.440 258 N HN 0.721 nan 8.380 nan 0.000 0.483 259 Q N 2.045 121.542 119.800 -0.505 0.000 2.435 259 Q HA -0.247 4.100 4.340 0.012 0.000 0.286 259 Q C 0.846 176.165 176.000 -1.136 0.000 1.229 259 Q CA 1.082 56.210 55.803 -1.124 0.000 0.884 259 Q CB -1.688 26.801 28.738 -0.416 0.000 1.245 259 Q HN 1.116 nan 8.270 nan 0.000 0.488 260 G N -0.866 107.472 108.800 -0.770 0.000 2.225 260 G HA2 -0.320 3.648 3.960 0.012 0.000 0.254 260 G HA3 -0.320 3.648 3.960 0.012 0.000 0.254 260 G C 0.019 174.842 174.900 -0.128 0.000 0.988 260 G CA 0.234 45.158 45.100 -0.293 0.000 0.625 260 G HN 0.178 nan 8.290 nan 0.000 0.527 261 R N 0.508 120.924 120.500 -0.140 0.000 2.229 261 R HA 0.520 4.867 4.340 0.012 0.000 0.328 261 R C 0.786 177.077 176.300 -0.016 0.000 1.009 261 R CA -0.892 55.174 56.100 -0.056 0.000 0.864 261 R CB 0.562 30.826 30.300 -0.059 0.000 1.085 261 R HN 0.394 nan 8.270 nan 0.000 0.453 262 I N 5.161 125.754 120.570 0.038 0.000 2.668 262 I HA -0.069 4.109 4.170 0.012 0.000 0.285 262 I C 1.766 177.889 176.117 0.010 0.000 1.168 262 I CA 0.652 61.995 61.300 0.072 0.000 1.424 262 I CB 0.438 38.508 38.000 0.117 0.000 1.377 262 I HN 0.629 nan 8.210 nan 0.000 0.560 263 I N 2.372 122.927 120.570 -0.025 0.000 4.240 263 I HA 0.601 4.778 4.170 0.012 0.000 0.331 263 I C 0.479 176.551 176.117 -0.076 0.000 1.381 263 I CA -0.202 61.065 61.300 -0.054 0.000 1.136 263 I CB 0.590 38.545 38.000 -0.075 0.000 1.137 263 I HN 0.593 nan 8.210 nan 0.000 0.411 264 G N 1.813 110.557 108.800 -0.094 0.000 2.387 264 G HA2 0.526 4.493 3.960 0.012 0.000 0.294 264 G HA3 0.526 4.493 3.960 0.012 0.000 0.294 264 G C -2.024 172.738 174.900 -0.229 0.000 1.509 264 G CA -0.468 44.550 45.100 -0.136 0.000 0.806 264 G HN 0.462 nan 8.290 nan 0.000 0.546 265 Q N -1.293 118.326 119.800 -0.301 0.000 2.578 265 Q HA 0.791 5.139 4.340 0.012 0.000 0.284 265 Q C -1.508 174.233 176.000 -0.431 0.000 0.960 265 Q CA -1.078 54.393 55.803 -0.552 0.000 0.809 265 Q CB 1.953 30.203 28.738 -0.813 0.000 1.462 265 Q HN 0.585 nan 8.270 nan 0.000 0.392 266 T N 0.581 114.835 114.554 -0.499 0.000 2.900 266 T HA 0.392 4.750 4.350 0.012 0.000 0.303 266 T C -1.547 172.925 174.700 -0.380 0.000 1.142 266 T CA -0.762 61.144 62.100 -0.323 0.000 1.007 266 T CB 1.579 70.343 68.868 -0.173 0.000 1.156 266 T HN 0.517 nan 8.240 nan 0.000 0.490 267 D N 1.607 121.859 120.400 -0.247 0.000 2.177 267 D HA 0.419 5.066 4.640 0.012 0.000 0.247 267 D C -0.251 175.964 176.300 -0.142 0.000 1.063 267 D CA -0.266 53.609 54.000 -0.209 0.000 0.867 267 D CB 1.542 42.264 40.800 -0.130 0.000 1.168 267 D HN 0.380 nan 8.370 nan 0.000 0.445 268 I N 1.485 121.970 120.570 -0.142 0.000 2.304 268 I HA 0.035 4.212 4.170 0.012 0.000 0.291 268 I C 0.748 176.965 176.117 0.167 0.000 1.018 268 I CA -0.353 60.825 61.300 -0.204 0.000 1.260 268 I CB 1.348 39.169 38.000 -0.298 0.000 1.390 268 I HN 0.077 nan 8.210 nan 0.000 0.475 269 S N 6.672 122.546 115.700 0.291 0.000 2.448 269 S HA 0.342 4.819 4.470 0.012 0.000 0.279 269 S C -0.556 174.326 174.600 0.470 0.000 1.195 269 S CA -0.028 58.373 58.200 0.336 0.000 1.051 269 S CB -0.089 63.280 63.200 0.281 0.000 0.948 269 S HN 0.421 nan 8.310 nan 0.000 0.493 270 F N 5.760 125.867 119.950 0.262 0.000 2.706 270 F HA 0.387 4.921 4.527 0.013 0.000 0.365 270 F C -0.652 175.337 175.800 0.316 0.000 1.469 270 F CA -1.074 57.071 58.000 0.242 0.000 1.110 270 F CB 0.224 39.304 39.000 0.132 0.000 1.893 270 F HN 0.463 nan 8.300 nan 0.000 0.573 271 N N 1.410 120.232 118.700 0.205 0.000 2.452 271 N HA 0.442 5.189 4.740 0.012 0.000 0.266 271 N C 1.201 176.730 175.510 0.032 0.000 1.175 271 N CA 1.298 54.449 53.050 0.169 0.000 0.945 271 N CB 1.353 39.929 38.487 0.148 0.000 1.063 271 N HN 0.789 nan 8.380 nan 0.000 0.472 272 G N 0.815 109.700 108.800 0.141 0.000 2.258 272 G HA2 -0.195 3.772 3.960 0.012 0.000 0.233 272 G HA3 -0.195 3.772 3.960 0.012 0.000 0.233 272 G C 0.423 175.129 174.900 -0.323 0.000 1.006 272 G CA -0.020 44.986 45.100 -0.157 0.000 0.620 272 G HN 0.859 nan 8.290 nan 0.000 0.511 273 G N -0.860 107.764 108.800 -0.294 0.000 2.461 273 G HA2 0.626 4.593 3.960 0.012 0.000 0.329 273 G HA3 0.626 4.593 3.960 0.012 0.000 0.329 273 G C -1.044 174.074 174.900 0.364 0.000 1.170 273 G CA -0.067 44.767 45.100 -0.445 0.000 0.935 273 G HN 0.555 nan 8.290 nan 0.000 0.492 274 H N 0.001 119.325 119.070 0.423 0.000 2.717 274 H HA 0.551 5.114 4.556 0.012 0.000 0.366 274 H C -1.223 174.207 175.328 0.171 0.000 1.132 274 H CA -0.516 55.815 56.048 0.472 0.000 1.180 274 H CB 2.064 32.165 29.762 0.564 0.000 1.678 274 H HN 0.272 nan 8.280 nan 0.000 0.537 275 I N 3.636 123.917 120.570 -0.482 0.000 2.533 275 I HA 0.307 4.484 4.170 0.012 0.000 0.290 275 I C -0.827 175.165 176.117 -0.207 0.000 1.056 275 I CA -0.421 60.623 61.300 -0.427 0.000 1.057 275 I CB 2.367 39.912 38.000 -0.759 0.000 1.240 275 I HN 0.537 nan 8.210 nan 0.000 0.423 276 E N 4.047 124.188 120.200 -0.099 0.000 2.388 276 E HA 0.231 4.588 4.350 0.012 0.000 0.280 276 E C -1.269 175.329 176.600 -0.003 0.000 1.019 276 E CA -0.910 55.486 56.400 -0.007 0.000 0.806 276 E CB 2.102 31.827 29.700 0.042 0.000 1.246 276 E HN 0.550 nan 8.360 nan 0.000 0.443 277 E N 0.114 120.333 120.200 0.033 0.000 2.149 277 E HA -0.240 4.118 4.350 0.012 0.000 0.191 277 E C -0.808 175.789 176.600 -0.006 0.000 1.384 277 E CA 0.147 56.558 56.400 0.017 0.000 0.698 277 E CB -1.604 28.073 29.700 -0.039 0.000 1.086 277 E HN 0.314 nan 8.360 nan 0.000 0.338 278 c N 1.518 120.125 118.600 0.011 0.000 2.648 278 c HA 0.155 4.732 4.570 0.012 0.000 0.419 278 c C 1.186 175.305 174.090 0.048 0.000 1.352 278 c CA -0.298 56.035 56.329 0.007 0.000 1.816 278 c CB 0.397 42.906 42.510 -0.002 0.000 2.598 278 c HN 0.389 nan 8.230 nan 0.000 0.598 279 S N 2.538 118.276 115.700 0.064 0.000 2.434 279 S HA 0.365 4.843 4.470 0.012 0.000 0.318 279 S C -0.111 174.587 174.600 0.164 0.000 1.062 279 S CA -0.473 57.797 58.200 0.117 0.000 1.116 279 S CB 0.076 63.339 63.200 0.105 0.000 0.977 279 S HN 0.844 nan 8.310 nan 0.000 0.480 280 c N 3.145 121.858 118.600 0.187 0.000 2.401 280 c HA 0.935 5.512 4.570 0.012 0.000 0.356 280 c C -0.448 173.844 174.090 0.336 0.000 1.192 280 c CA -0.949 55.492 56.329 0.187 0.000 2.028 280 c CB 0.181 42.740 42.510 0.082 0.000 2.344 280 c HN 0.895 nan 8.230 nan 0.000 0.525 281 Y N -1.317 119.058 120.300 0.126 0.000 2.689 281 Y HA 0.788 5.345 4.550 0.011 0.000 0.333 281 Y C -3.307 172.672 175.900 0.131 0.000 1.208 281 Y CA -3.005 55.210 58.100 0.191 0.000 1.055 281 Y CB 0.314 38.961 38.460 0.312 0.000 1.304 281 Y HN 0.441 nan 8.280 nan 0.000 0.455 282 P HA 0.358 nan 4.420 nan 0.000 0.296 282 P C -1.434 175.910 177.300 0.074 0.000 1.301 282 P CA -0.333 62.779 63.100 0.021 0.000 0.862 282 P CB 2.036 33.785 31.700 0.081 0.000 1.046 283 N N 1.969 120.647 118.700 -0.036 0.000 2.503 283 N HA 0.135 4.882 4.740 0.012 0.000 0.287 283 N C -0.681 174.814 175.510 -0.025 0.000 1.096 283 N CA -0.022 53.038 53.050 0.018 0.000 0.936 283 N CB 0.675 39.179 38.487 0.029 0.000 1.570 283 N HN 0.339 nan 8.380 nan 0.000 0.504 284 D N 2.987 123.387 120.400 -0.001 0.000 2.751 284 D HA -0.174 4.473 4.640 0.012 0.000 0.233 284 D C 0.853 177.141 176.300 -0.020 0.000 1.149 284 D CA 1.837 55.831 54.000 -0.010 0.000 0.682 284 D CB -1.110 39.679 40.800 -0.018 0.000 1.068 284 D HN 1.057 nan 8.370 nan 0.000 0.429 285 G N -0.815 107.973 108.800 -0.021 0.000 2.179 285 G HA2 -0.355 3.612 3.960 0.012 0.000 0.260 285 G HA3 -0.355 3.612 3.960 0.012 0.000 0.260 285 G C 0.345 175.201 174.900 -0.073 0.000 0.977 285 G CA 0.940 46.022 45.100 -0.029 0.000 0.641 285 G HN 0.509 nan 8.290 nan 0.000 0.533 286 K N -0.616 119.723 120.400 -0.101 0.000 2.295 286 K HA 0.701 5.028 4.320 0.012 0.000 0.239 286 K C -0.449 176.020 176.600 -0.219 0.000 0.991 286 K CA -0.951 55.242 56.287 -0.158 0.000 0.845 286 K CB 2.787 35.220 32.500 -0.111 0.000 1.197 286 K HN 0.017 nan 8.250 nan 0.000 0.441 287 V N 2.246 121.989 119.914 -0.286 0.000 2.350 287 V HA 0.188 4.315 4.120 0.012 0.000 0.276 287 V C -0.466 175.466 176.094 -0.269 0.000 1.028 287 V CA -0.560 61.559 62.300 -0.302 0.000 0.860 287 V CB 0.887 32.495 31.823 -0.358 0.000 0.990 287 V HN 0.667 nan 8.190 nan 0.000 0.453 288 E N 3.630 123.579 120.200 -0.419 0.000 2.166 288 E HA 0.606 4.963 4.350 0.012 0.000 0.275 288 E C -1.202 175.227 176.600 -0.285 0.000 0.941 288 E CA -0.485 55.699 56.400 -0.359 0.000 0.784 288 E CB 1.830 31.225 29.700 -0.508 0.000 1.115 288 E HN 0.678 nan 8.360 nan 0.000 0.399 289 c N 1.993 120.574 118.600 -0.033 0.000 2.712 289 c HA 0.590 5.168 4.570 0.012 0.000 0.308 289 c C -0.437 173.694 174.090 0.068 0.000 1.201 289 c CA -0.842 55.509 56.329 0.036 0.000 1.554 289 c CB 1.197 43.691 42.510 -0.027 0.000 2.117 289 c HN 0.488 nan 8.230 nan 0.000 0.480 290 V N 1.816 121.776 119.914 0.077 0.000 2.409 290 V HA 0.461 4.588 4.120 0.012 0.000 0.290 290 V C 0.111 176.181 176.094 -0.040 0.000 1.017 290 V CA -0.241 62.060 62.300 0.002 0.000 0.841 290 V CB 0.550 32.402 31.823 0.048 0.000 1.003 290 V HN 1.152 nan 8.190 nan 0.000 0.426 291 c N 3.400 121.936 118.600 -0.107 0.000 2.621 291 c HA 0.764 5.341 4.570 0.012 0.000 0.391 291 c C 0.401 174.442 174.090 -0.081 0.000 2.609 291 c CA -0.854 55.416 56.329 -0.098 0.000 1.817 291 c CB 1.046 43.469 42.510 -0.144 0.000 2.368 291 c HN 0.926 nan 8.230 nan 0.000 0.422 292 R N 1.137 121.604 120.500 -0.056 0.000 2.476 292 R HA 0.353 4.700 4.340 0.012 0.000 0.305 292 R C -1.854 174.507 176.300 0.101 0.000 0.965 292 R CA -0.063 56.038 56.100 0.002 0.000 0.867 292 R CB 1.020 31.305 30.300 -0.024 0.000 1.176 292 R HN 0.828 nan 8.270 nan 0.000 0.447 293 D N 3.512 124.024 120.400 0.186 0.000 2.359 293 D HA 0.200 4.848 4.640 0.012 0.000 0.230 293 D C 0.367 176.878 176.300 0.352 0.000 1.118 293 D CA -0.183 54.043 54.000 0.376 0.000 0.844 293 D CB 1.583 42.633 40.800 0.416 0.000 1.059 293 D HN 0.833 nan 8.370 nan 0.000 0.493 294 G N 2.886 111.994 108.800 0.512 0.000 3.189 294 G HA2 -0.126 3.841 3.960 0.012 0.000 0.225 294 G HA3 -0.126 3.841 3.960 0.012 0.000 0.225 294 G C 0.755 175.702 174.900 0.077 0.000 1.159 294 G CA -0.269 44.956 45.100 0.208 0.000 0.763 294 G HN 0.495 nan 8.290 nan 0.000 0.549 295 W N 1.718 122.906 121.300 -0.188 0.000 2.726 295 W HA 0.128 4.795 4.660 0.012 0.000 0.285 295 W C 1.846 178.348 176.519 -0.028 0.000 1.110 295 W CA 2.228 59.460 57.345 -0.190 0.000 1.579 295 W CB -0.073 29.256 29.460 -0.218 0.000 1.118 295 W HN 0.145 nan 8.180 nan 0.000 0.556 296 T N -2.940 111.634 114.554 0.033 0.000 3.186 296 T HA 0.333 4.690 4.350 0.012 0.000 0.292 296 T C 0.603 175.282 174.700 -0.035 0.000 0.915 296 T CA 0.281 62.318 62.100 -0.105 0.000 0.902 296 T CB -0.368 68.266 68.868 -0.391 0.000 1.192 296 T HN 0.134 nan 8.240 nan 0.000 0.563 297 G N 1.356 110.195 108.800 0.066 0.000 2.325 297 G HA2 0.446 4.413 3.960 0.012 0.000 0.298 297 G HA3 0.446 4.413 3.960 0.012 0.000 0.298 297 G C 0.817 175.787 174.900 0.117 0.000 1.134 297 G CA 0.134 45.298 45.100 0.107 0.000 0.876 297 G HN 0.345 nan 8.290 nan 0.000 0.452 298 T N -0.573 114.030 114.554 0.082 0.000 3.022 298 T HA 0.074 4.431 4.350 0.012 0.000 0.250 298 T C 0.739 175.390 174.700 -0.082 0.000 1.060 298 T CA -0.211 61.887 62.100 -0.003 0.000 1.013 298 T CB -0.136 68.704 68.868 -0.046 0.000 0.982 298 T HN 0.515 nan 8.240 nan 0.000 0.508 299 N N 1.166 119.899 118.700 0.055 0.000 2.443 299 N HA 0.364 5.111 4.740 0.012 0.000 0.293 299 N C -0.922 174.728 175.510 0.233 0.000 1.159 299 N CA -0.945 52.160 53.050 0.091 0.000 0.904 299 N CB 1.174 39.858 38.487 0.329 0.000 1.214 299 N HN 0.194 nan 8.380 nan 0.000 0.513 300 R N 0.233 120.813 120.500 0.133 0.000 2.428 300 R HA 0.445 4.792 4.340 0.012 0.000 0.294 300 R C -2.135 174.103 176.300 -0.104 0.000 1.000 300 R CA -1.585 54.543 56.100 0.046 0.000 0.960 300 R CB 1.166 31.432 30.300 -0.056 0.000 1.076 300 R HN 0.526 nan 8.270 nan 0.000 0.475 301 P HA 0.124 nan 4.420 nan 0.000 0.274 301 P C -0.675 176.368 177.300 -0.429 0.000 1.237 301 P CA -0.231 62.422 63.100 -0.745 0.000 0.793 301 P CB 1.018 32.272 31.700 -0.743 0.000 0.977 302 V N 2.766 122.426 119.914 -0.423 0.000 2.841 302 V HA 0.529 4.656 4.120 0.012 0.000 0.310 302 V C -0.082 175.866 176.094 -0.244 0.000 1.090 302 V CA -0.717 61.411 62.300 -0.287 0.000 0.930 302 V CB 1.992 33.589 31.823 -0.377 0.000 1.014 302 V HN 0.500 nan 8.190 nan 0.000 0.425 303 L N 3.513 124.650 121.223 -0.143 0.000 2.516 303 L HA 0.814 5.161 4.340 0.012 0.000 0.267 303 L C -1.485 175.365 176.870 -0.033 0.000 0.957 303 L CA -0.602 54.170 54.840 -0.113 0.000 0.860 303 L CB 2.120 44.047 42.059 -0.221 0.000 1.265 303 L HN 0.315 nan 8.230 nan 0.000 0.403 304 V N 5.183 125.111 119.914 0.024 0.000 2.348 304 V HA 0.409 4.536 4.120 0.012 0.000 0.270 304 V C 0.406 176.500 176.094 0.001 0.000 1.037 304 V CA -0.037 62.270 62.300 0.012 0.000 0.872 304 V CB 1.059 32.916 31.823 0.057 0.000 1.002 304 V HN 0.616 nan 8.190 nan 0.000 0.464 305 I N 4.148 124.676 120.570 -0.069 0.000 2.331 305 I HA 0.370 4.547 4.170 0.012 0.000 0.292 305 I C 0.670 176.705 176.117 -0.136 0.000 0.998 305 I CA 0.317 61.571 61.300 -0.076 0.000 1.267 305 I CB 1.523 39.436 38.000 -0.145 0.000 1.386 305 I HN 0.552 nan 8.210 nan 0.000 0.476 309 D N 1.616 122.061 120.400 0.074 0.000 2.328 309 D HA 0.082 4.729 4.640 0.012 0.000 0.226 309 D C 0.984 177.310 176.300 0.044 0.000 1.066 309 D CA -0.237 53.790 54.000 0.045 0.000 0.861 309 D CB 0.135 40.945 40.800 0.016 0.000 0.912 309 D HN 0.041 nan 8.370 nan 0.000 0.521 310 L N 0.065 121.335 121.223 0.079 0.000 4.759 310 L HA -0.214 4.134 4.340 0.012 0.000 0.419 310 L C 0.454 177.393 176.870 0.115 0.000 1.093 310 L CA 0.782 55.668 54.840 0.076 0.000 1.037 310 L CB -2.664 39.402 42.059 0.012 0.000 2.095 310 L HN 0.366 nan 8.230 nan 0.000 0.739 311 S N -0.329 115.412 115.700 0.069 0.000 2.614 311 S HA 0.717 5.194 4.470 0.012 0.000 0.265 311 S C -0.290 174.360 174.600 0.082 0.000 1.303 311 S CA 0.383 58.592 58.200 0.014 0.000 1.000 311 S CB 2.033 65.202 63.200 -0.052 0.000 0.935 311 S HN 0.732 nan 8.310 nan 0.000 0.551 312 Y N -2.090 118.180 120.300 -0.050 0.000 2.713 312 Y HA 0.700 5.258 4.550 0.012 0.000 0.335 312 Y C -1.319 174.552 175.900 -0.049 0.000 1.222 312 Y CA -1.486 56.578 58.100 -0.061 0.000 1.061 312 Y CB 0.960 39.370 38.460 -0.085 0.000 1.314 312 Y HN 0.715 nan 8.280 nan 0.000 0.453 313 R N 1.844 122.426 120.500 0.137 0.000 2.483 313 R HA 0.690 5.037 4.340 0.012 0.000 0.303 313 R C -1.784 174.588 176.300 0.121 0.000 0.987 313 R CA -1.057 55.086 56.100 0.072 0.000 0.881 313 R CB 2.609 32.928 30.300 0.030 0.000 1.177 313 R HN 0.678 nan 8.270 nan 0.000 0.451 314 V N 2.163 122.150 119.914 0.122 0.000 2.815 314 V HA 0.956 5.083 4.120 0.012 0.000 0.314 314 V C -0.059 176.030 176.094 -0.008 0.000 1.064 314 V CA 0.046 62.305 62.300 -0.069 0.000 0.952 314 V CB 1.804 33.477 31.823 -0.250 0.000 1.020 314 V HN 0.955 nan 8.190 nan 0.000 0.439 315 G N 3.733 112.471 108.800 -0.103 0.000 2.485 315 G HA2 0.334 4.301 3.960 0.012 0.000 0.182 315 G HA3 0.334 4.301 3.960 0.012 0.000 0.182 315 G C -2.120 172.740 174.900 -0.068 0.000 1.172 315 G CA -0.360 44.818 45.100 0.131 0.000 0.996 315 G HN 0.620 nan 8.290 nan 0.000 0.496 316 Y N -0.489 119.806 120.300 -0.008 0.000 2.545 316 Y HA 0.613 5.171 4.550 0.013 0.000 0.348 316 Y C 0.455 176.247 175.900 -0.180 0.000 1.002 316 Y CA -0.803 57.266 58.100 -0.052 0.000 1.039 316 Y CB 2.149 40.619 38.460 0.015 0.000 1.271 316 Y HN 0.463 nan 8.280 nan 0.000 0.467 317 L N 2.545 123.711 121.223 -0.095 0.000 2.615 317 L HA -0.139 4.208 4.340 0.012 0.000 0.271 317 L C 0.672 177.483 176.870 -0.098 0.000 1.183 317 L CA 0.103 54.793 54.840 -0.250 0.000 0.933 317 L CB 0.311 42.261 42.059 -0.183 0.000 1.199 317 L HN 1.005 nan 8.230 nan 0.000 0.487 318 c N 3.691 122.191 118.600 -0.167 0.000 2.413 318 c HA -0.126 4.451 4.570 0.012 0.000 0.277 318 c C 1.781 175.874 174.090 0.006 0.000 1.265 318 c CA 0.221 56.513 56.329 -0.061 0.000 1.752 318 c CB -1.159 41.308 42.510 -0.072 0.000 1.998 318 c HN 0.933 nan 8.230 nan 0.000 0.489 319 A N 0.796 123.622 122.820 0.010 0.000 2.622 319 A HA 0.269 4.597 4.320 0.012 0.000 0.235 319 A C 1.373 179.037 177.584 0.133 0.000 1.013 319 A CA 0.956 53.024 52.037 0.051 0.000 0.765 319 A CB -0.057 18.961 19.000 0.030 0.000 0.921 319 A HN 0.775 nan 8.150 nan 0.000 0.506 320 G N 1.330 110.200 108.800 0.118 0.000 3.332 320 G HA2 0.409 4.376 3.960 0.012 0.000 0.242 320 G HA3 0.409 4.376 3.960 0.012 0.000 0.242 320 G C 0.095 175.197 174.900 0.337 0.000 1.276 320 G CA 0.032 45.241 45.100 0.181 0.000 0.988 320 G HN 0.625 nan 8.290 nan 0.000 0.517 321 I N 1.303 122.020 120.570 0.245 0.000 2.499 321 I HA 0.300 4.477 4.170 0.012 0.000 0.288 321 I C -2.303 173.646 176.117 -0.279 0.000 1.048 321 I CA -2.555 58.764 61.300 0.033 0.000 1.062 321 I CB 3.510 41.500 38.000 -0.016 0.000 1.238 321 I HN -0.093 nan 8.210 nan 0.000 0.426 322 P HA 0.144 nan 4.420 nan 0.000 0.279 322 P C -0.114 176.946 177.300 -0.400 0.000 1.239 322 P CA -0.283 62.288 63.100 -0.883 0.000 0.789 322 P CB 1.358 32.338 31.700 -1.201 0.000 0.933 323 S N -0.571 114.958 115.700 -0.286 0.000 2.846 323 S HA 0.211 4.688 4.470 0.012 0.000 0.249 323 S C 0.061 174.574 174.600 -0.145 0.000 1.028 323 S CA -0.394 57.682 58.200 -0.206 0.000 1.043 323 S CB -0.172 62.906 63.200 -0.203 0.000 0.990 323 S HN 0.338 nan 8.310 nan 0.000 0.564 324 D N 1.450 121.780 120.400 -0.118 0.000 2.442 324 D HA 0.648 5.296 4.640 0.012 0.000 0.254 324 D C -0.938 175.356 176.300 -0.010 0.000 1.069 324 D CA 0.002 53.975 54.000 -0.045 0.000 1.017 324 D CB 2.150 42.942 40.800 -0.013 0.000 1.172 324 D HN 0.110 nan 8.370 nan 0.000 0.561 325 T N 2.168 116.753 114.554 0.052 0.000 2.928 325 T HA 0.462 4.819 4.350 0.012 0.000 0.296 325 T C -2.506 172.313 174.700 0.199 0.000 1.000 325 T CA -1.063 61.103 62.100 0.109 0.000 0.989 325 T CB 2.099 71.053 68.868 0.144 0.000 1.005 325 T HN 0.272 nan 8.240 nan 0.000 0.442 326 P HA 0.486 nan 4.420 nan 0.000 0.274 326 P C -0.795 176.547 177.300 0.069 0.000 1.246 326 P CA -0.608 62.570 63.100 0.130 0.000 0.795 326 P CB 1.082 32.858 31.700 0.127 0.000 1.006 327 R N -1.078 119.439 120.500 0.029 0.000 2.716 327 R HA 0.749 5.096 4.340 0.012 0.000 0.271 327 R C -0.370 175.922 176.300 -0.012 0.000 1.028 327 R CA -1.050 55.039 56.100 -0.018 0.000 0.883 327 R CB 0.303 30.548 30.300 -0.092 0.000 1.250 327 R HN 0.455 nan 8.270 nan 0.000 0.465 328 G N 0.091 108.883 108.800 -0.014 0.000 2.537 328 G HA2 0.260 4.227 3.960 0.012 0.000 0.297 328 G HA3 0.260 4.227 3.960 0.012 0.000 0.297 328 G C -0.201 174.697 174.900 -0.004 0.000 1.310 328 G CA -0.634 44.474 45.100 0.013 0.000 1.027 328 G HN 0.725 nan 8.290 nan 0.000 0.505 329 E N -0.685 119.526 120.200 0.019 0.000 1.997 329 E HA 0.021 4.379 4.350 0.012 0.000 0.196 329 E C 0.218 176.839 176.600 0.036 0.000 0.990 329 E CA 0.614 57.023 56.400 0.015 0.000 0.845 329 E CB -0.081 29.631 29.700 0.021 0.000 0.795 329 E HN 0.367 nan 8.360 nan 0.000 0.479 336 S N -1.554 114.067 115.700 -0.130 0.000 2.590 336 S HA 0.381 4.858 4.470 0.012 0.000 0.286 336 S C 0.356 174.937 174.600 -0.031 0.000 1.147 336 S CA -0.023 58.106 58.200 -0.117 0.000 0.963 336 S CB 0.560 63.640 63.200 -0.199 0.000 1.124 336 S HN 1.078 nan 8.310 nan 0.000 0.458 337 c N 3.087 121.676 118.600 -0.019 0.000 2.514 337 c HA 0.142 4.719 4.570 0.012 0.000 0.271 337 c C 2.471 176.609 174.090 0.080 0.000 1.399 337 c CA 0.927 57.264 56.329 0.013 0.000 1.765 337 c CB -1.403 41.099 42.510 -0.013 0.000 1.893 337 c HN 0.972 nan 8.230 nan 0.000 0.531 338 T N -3.929 110.660 114.554 0.058 0.000 2.955 338 T HA 0.191 4.548 4.350 0.012 0.000 0.251 338 T C 0.472 175.227 174.700 0.092 0.000 1.002 338 T CA 0.188 62.353 62.100 0.108 0.000 0.970 338 T CB 0.182 69.074 68.868 0.040 0.000 1.091 338 T HN 0.266 nan 8.240 nan 0.000 0.495 339 S N 2.279 117.895 115.700 -0.140 0.000 2.595 339 S HA 0.658 5.136 4.470 0.012 0.000 0.281 339 S C -3.055 171.017 174.600 -0.881 0.000 1.117 339 S CA -1.334 56.607 58.200 -0.432 0.000 0.873 339 S CB 2.378 65.408 63.200 -0.284 0.000 1.108 339 S HN 0.172 nan 8.310 nan 0.000 0.477 340 P HA 0.341 nan 4.420 nan 0.000 0.275 340 P C -1.289 175.775 177.300 -0.393 0.000 1.228 340 P CA -0.167 62.417 63.100 -0.860 0.000 0.786 340 P CB 0.413 31.779 31.700 -0.557 0.000 0.927 341 M N 1.188 120.693 119.600 -0.160 0.000 2.433 341 M HA 0.613 5.101 4.480 0.012 0.000 0.290 341 M C 0.054 176.447 176.300 0.155 0.000 1.173 341 M CA -0.093 55.175 55.300 -0.054 0.000 0.905 341 M CB 2.734 35.197 32.600 -0.228 0.000 1.692 341 M HN 0.746 nan 8.290 nan 0.000 0.462 345 Q N -0.226 119.602 119.800 0.046 0.000 2.307 345 Q HA 0.553 4.901 4.340 0.012 0.000 0.262 345 Q C 0.957 177.018 176.000 0.101 0.000 0.961 345 Q CA -0.420 55.429 55.803 0.077 0.000 0.882 345 Q CB 1.939 30.725 28.738 0.081 0.000 1.264 345 Q HN 0.397 nan 8.270 nan 0.000 0.446 346 G N 1.157 110.039 108.800 0.136 0.000 3.277 346 G HA2 0.036 4.003 3.960 0.012 0.000 0.243 346 G HA3 0.036 4.003 3.960 0.012 0.000 0.243 346 G C 0.080 175.126 174.900 0.242 0.000 1.107 346 G CA 0.206 45.410 45.100 0.174 0.000 0.771 346 G HN 0.441 nan 8.290 nan 0.000 0.544 347 Y N 0.670 121.021 120.300 0.086 0.000 3.052 347 Y HA 0.703 5.260 4.550 0.012 0.000 0.361 347 Y C 0.757 176.726 175.900 0.116 0.000 1.255 347 Y CA 0.005 58.162 58.100 0.096 0.000 1.111 347 Y CB 1.418 39.927 38.460 0.081 0.000 1.361 347 Y HN 0.294 nan 8.280 nan 0.000 0.810 348 G N -0.261 108.330 108.800 -0.349 0.000 2.337 348 G HA2 0.422 4.389 3.960 0.012 0.000 0.298 348 G HA3 0.422 4.389 3.960 0.012 0.000 0.298 348 G C -2.499 172.221 174.900 -0.299 0.000 1.335 348 G CA -0.127 44.848 45.100 -0.208 0.000 0.875 348 G HN 0.937 nan 8.290 nan 0.000 0.579 349 V N -0.292 119.573 119.914 -0.082 0.000 3.048 349 V HA 0.734 4.862 4.120 0.012 0.000 0.303 349 V C -0.256 175.757 176.094 -0.135 0.000 1.214 349 V CA -0.933 61.372 62.300 0.008 0.000 0.984 349 V CB 1.955 33.888 31.823 0.184 0.000 1.054 349 V HN 1.072 nan 8.190 nan 0.000 0.430 350 K N 3.386 123.483 120.400 -0.504 0.000 2.412 350 K HA 0.552 4.879 4.320 0.012 0.000 0.284 350 K C 0.077 176.548 176.600 -0.216 0.000 1.046 350 K CA 0.843 56.798 56.287 -0.553 0.000 0.999 350 K CB 0.504 32.310 32.500 -1.157 0.000 0.941 350 K HN 0.964 nan 8.250 nan 0.000 0.474 351 G N 2.824 111.572 108.800 -0.087 0.000 3.086 351 G HA2 0.708 4.675 3.960 0.012 0.000 0.282 351 G HA3 0.708 4.675 3.960 0.012 0.000 0.282 351 G C -1.411 173.537 174.900 0.080 0.000 1.343 351 G CA -0.850 44.272 45.100 0.035 0.000 0.895 351 G HN 0.658 nan 8.290 nan 0.000 0.557 352 F N -2.551 117.324 119.950 -0.124 0.000 2.831 352 F HA 0.870 5.406 4.527 0.014 0.000 0.318 352 F C -0.301 175.408 175.800 -0.151 0.000 1.174 352 F CA -0.863 57.032 58.000 -0.174 0.000 0.918 352 F CB 1.498 40.330 39.000 -0.282 0.000 1.364 352 F HN 1.158 nan 8.300 nan 0.000 0.475 353 G N 0.392 109.067 108.800 -0.208 0.000 2.733 353 G HA2 0.567 4.534 3.960 0.012 0.000 0.297 353 G HA3 0.567 4.534 3.960 0.012 0.000 0.297 353 G C -2.638 172.222 174.900 -0.065 0.000 1.452 353 G CA -0.793 44.218 45.100 -0.149 0.000 0.940 353 G HN 0.631 nan 8.290 nan 0.000 0.547 354 F N 1.448 121.545 119.950 0.244 0.000 2.493 354 F HA 0.566 5.100 4.527 0.011 0.000 0.329 354 F C 0.818 176.675 175.800 0.095 0.000 1.126 354 F CA -0.969 57.040 58.000 0.016 0.000 0.937 354 F CB 2.199 41.228 39.000 0.048 0.000 1.146 354 F HN 0.195 nan 8.300 nan 0.000 0.442 355 R N 2.617 123.126 120.500 0.014 0.000 2.543 355 R HA 0.232 4.580 4.340 0.012 0.000 0.277 355 R C -0.840 175.433 176.300 -0.045 0.000 1.074 355 R CA -0.033 55.847 56.100 -0.367 0.000 1.076 355 R CB 0.789 30.427 30.300 -1.103 0.000 0.993 355 R HN 0.619 nan 8.270 nan 0.000 0.459 356 Q N 2.516 122.292 119.800 -0.040 0.000 2.891 356 Q HA 0.205 4.552 4.340 0.012 0.000 0.242 356 Q C 0.480 176.458 176.000 -0.036 0.000 0.959 356 Q CA 0.148 55.956 55.803 0.008 0.000 0.707 356 Q CB 1.733 30.493 28.738 0.037 0.000 1.283 356 Q HN 1.052 nan 8.270 nan 0.000 0.480 357 G N 2.310 111.075 108.800 -0.058 0.000 2.846 357 G HA2 -0.444 3.523 3.960 0.012 0.000 0.317 357 G HA3 -0.444 3.523 3.960 0.012 0.000 0.317 357 G C 0.719 175.591 174.900 -0.047 0.000 1.210 357 G CA 1.203 46.276 45.100 -0.044 0.000 0.972 357 G HN 0.610 nan 8.290 nan 0.000 0.567 358 T N -1.573 112.987 114.554 0.010 0.000 3.040 358 T HA 0.466 4.823 4.350 0.012 0.000 0.266 358 T C 0.506 175.289 174.700 0.138 0.000 1.005 358 T CA 1.023 63.175 62.100 0.087 0.000 0.906 358 T CB 0.548 69.466 68.868 0.083 0.000 1.082 358 T HN 0.461 nan 8.240 nan 0.000 0.531 359 D N 1.082 121.520 120.400 0.063 0.000 2.447 359 D HA 0.606 5.254 4.640 0.012 0.000 0.265 359 D C -0.661 175.712 176.300 0.122 0.000 1.250 359 D CA -0.337 53.689 54.000 0.044 0.000 1.046 359 D CB 1.311 42.072 40.800 -0.065 0.000 1.095 359 D HN 0.119 nan 8.370 nan 0.000 0.555 360 V N 0.019 119.973 119.914 0.067 0.000 2.950 360 V HA 0.315 4.442 4.120 0.012 0.000 0.295 360 V C -1.958 174.186 176.094 0.084 0.000 1.297 360 V CA -0.740 61.681 62.300 0.202 0.000 0.962 360 V CB 1.274 33.362 31.823 0.441 0.000 1.081 360 V HN 0.562 nan 8.190 nan 0.000 0.432 361 W N 7.612 129.039 121.300 0.211 0.000 2.316 361 W HA 0.720 5.389 4.660 0.014 0.000 0.308 361 W C 0.243 176.750 176.519 -0.020 0.000 1.106 361 W CA -0.641 56.806 57.345 0.170 0.000 1.262 361 W CB 1.635 31.323 29.460 0.380 0.000 1.233 361 W HN 0.638 nan 8.180 nan 0.000 0.447 362 M N 3.431 123.086 119.600 0.092 0.000 2.321 362 M HA 0.823 5.310 4.480 0.012 0.000 0.315 362 M C -0.039 176.002 176.300 -0.433 0.000 1.052 362 M CA -0.637 54.515 55.300 -0.246 0.000 0.936 362 M CB 1.651 34.156 32.600 -0.159 0.000 1.639 362 M HN 0.373 nan 8.290 nan 0.000 0.433 363 G N 2.508 110.785 108.800 -0.873 0.000 2.462 363 G HA2 0.916 4.884 3.960 0.012 0.000 0.319 363 G HA3 0.916 4.884 3.960 0.012 0.000 0.319 363 G C -1.112 173.411 174.900 -0.627 0.000 1.171 363 G CA -0.961 43.658 45.100 -0.802 0.000 0.920 363 G HN 1.096 nan 8.290 nan 0.000 0.499 364 R N -1.388 118.574 120.500 -0.896 0.000 2.825 364 R HA 0.420 4.767 4.340 0.012 0.000 0.274 364 R C -0.753 175.204 176.300 -0.572 0.000 1.026 364 R CA -0.723 55.063 56.100 -0.524 0.000 0.867 364 R CB 0.209 30.322 30.300 -0.313 0.000 1.268 364 R HN 0.751 nan 8.270 nan 0.000 0.491 365 T N -0.346 114.114 114.554 -0.157 0.000 2.907 365 T HA 0.280 4.638 4.350 0.012 0.000 0.298 365 T C 1.571 176.243 174.700 -0.047 0.000 1.017 365 T CA -0.734 61.372 62.100 0.011 0.000 1.118 365 T CB 0.577 69.539 68.868 0.156 0.000 0.948 365 T HN 0.545 nan 8.240 nan 0.000 0.531 366 I N 1.606 122.169 120.570 -0.011 0.000 2.113 366 I HA -0.108 4.069 4.170 0.012 0.000 0.238 366 I C 2.097 178.213 176.117 -0.003 0.000 1.070 366 I CA 0.980 62.269 61.300 -0.020 0.000 1.332 366 I CB -0.494 37.508 38.000 0.003 0.000 1.044 366 I HN 0.760 nan 8.210 nan 0.000 0.402 367 S N 0.594 116.310 115.700 0.027 0.000 2.563 367 S HA 0.011 4.488 4.470 0.012 0.000 0.284 367 S C 1.128 175.750 174.600 0.037 0.000 1.331 367 S CA -0.068 58.154 58.200 0.036 0.000 1.047 367 S CB 0.565 63.807 63.200 0.069 0.000 0.859 367 S HN 0.187 nan 8.310 nan 0.000 0.514 368 R N 2.037 122.554 120.500 0.028 0.000 2.280 368 R HA 0.102 4.449 4.340 0.012 0.000 0.195 368 R C 1.392 177.721 176.300 0.048 0.000 0.935 368 R CA 0.815 56.927 56.100 0.020 0.000 1.033 368 R CB 0.014 30.315 30.300 0.002 0.000 0.964 368 R HN 0.610 nan 8.270 nan 0.000 0.489 369 T N -0.859 113.734 114.554 0.066 0.000 3.026 369 T HA 0.171 4.528 4.350 0.012 0.000 0.245 369 T C 0.649 175.419 174.700 0.117 0.000 1.004 369 T CA 0.166 62.314 62.100 0.080 0.000 1.069 369 T CB 0.579 69.483 68.868 0.060 0.000 1.005 369 T HN -0.038 nan 8.240 nan 0.000 0.472 370 S N 0.963 116.747 115.700 0.140 0.000 2.690 370 S HA 0.460 4.938 4.470 0.012 0.000 0.291 370 S C -0.000 174.746 174.600 0.244 0.000 1.138 370 S CA -0.760 57.563 58.200 0.205 0.000 1.013 370 S CB 1.292 64.659 63.200 0.278 0.000 1.053 370 S HN 0.184 nan 8.310 nan 0.000 0.539 371 R N 2.074 122.755 120.500 0.301 0.000 3.701 371 R HA 0.241 4.588 4.340 0.012 0.000 0.210 371 R C -0.482 176.078 176.300 0.433 0.000 1.598 371 R CA -0.167 56.129 56.100 0.327 0.000 1.427 371 R CB -0.238 30.238 30.300 0.294 0.000 1.339 371 R HN 0.601 nan 8.270 nan 0.000 0.720 372 S N -0.579 115.321 115.700 0.332 0.000 2.547 372 S HA 0.774 5.251 4.470 0.012 0.000 0.281 372 S C 0.046 174.738 174.600 0.153 0.000 1.118 372 S CA -0.477 57.864 58.200 0.235 0.000 0.947 372 S CB 2.324 65.545 63.200 0.035 0.000 1.053 372 S HN 0.620 nan 8.310 nan 0.000 0.482 373 G N 0.847 109.735 108.800 0.147 0.000 2.757 373 G HA2 0.119 4.086 3.960 0.012 0.000 0.686 373 G HA3 0.119 4.086 3.960 0.012 0.000 0.686 373 G C -1.126 173.941 174.900 0.278 0.000 1.452 373 G CA -0.466 44.728 45.100 0.157 0.000 0.922 373 G HN 1.410 nan 8.290 nan 0.000 0.588 374 F N 1.527 121.559 119.950 0.136 0.000 2.591 374 F HA 0.701 5.236 4.527 0.014 0.000 0.309 374 F C -0.138 175.754 175.800 0.153 0.000 1.098 374 F CA -0.150 57.943 58.000 0.155 0.000 0.937 374 F CB 1.990 41.121 39.000 0.219 0.000 1.250 374 F HN 0.958 nan 8.300 nan 0.000 0.447 375 E N 5.285 125.193 120.200 -0.487 0.000 2.392 375 E HA 0.544 4.901 4.350 0.012 0.000 0.279 375 E C -1.978 174.412 176.600 -0.350 0.000 0.964 375 E CA -1.024 55.265 56.400 -0.185 0.000 0.777 375 E CB 3.060 32.706 29.700 -0.091 0.000 1.249 375 E HN 0.647 nan 8.360 nan 0.000 0.449 376 I N 2.555 123.097 120.570 -0.047 0.000 2.498 376 I HA 0.410 4.587 4.170 0.012 0.000 0.290 376 I C -1.623 174.649 176.117 0.259 0.000 1.032 376 I CA -1.045 60.244 61.300 -0.018 0.000 1.073 376 I CB 1.001 38.959 38.000 -0.069 0.000 1.251 376 I HN 0.536 nan 8.210 nan 0.000 0.426 377 L N 6.969 128.316 121.223 0.207 0.000 2.346 377 L HA 0.599 4.946 4.340 0.012 0.000 0.274 377 L C -0.306 176.633 176.870 0.114 0.000 1.007 377 L CA -0.812 54.142 54.840 0.190 0.000 0.818 377 L CB 1.827 43.902 42.059 0.027 0.000 1.284 377 L HN 0.556 nan 8.230 nan 0.000 0.424 378 R N 3.158 123.512 120.500 -0.245 0.000 2.265 378 R HA 0.516 4.863 4.340 0.012 0.000 0.328 378 R C -1.124 174.973 176.300 -0.339 0.000 0.969 378 R CA -0.602 55.078 56.100 -0.700 0.000 0.832 378 R CB 0.795 30.113 30.300 -1.637 0.000 1.139 378 R HN 0.458 nan 8.270 nan 0.000 0.457 379 I N 4.144 124.591 120.570 -0.206 0.000 2.336 379 I HA 0.198 4.375 4.170 0.012 0.000 0.292 379 I C 0.191 176.256 176.117 -0.087 0.000 0.991 379 I CA -0.918 60.319 61.300 -0.104 0.000 1.227 379 I CB 1.254 39.231 38.000 -0.039 0.000 1.366 379 I HN 0.558 nan 8.210 nan 0.000 0.466 380 K N 6.872 127.229 120.400 -0.071 0.000 2.412 380 K HA 0.055 4.382 4.320 0.012 0.000 0.284 380 K C 0.655 177.251 176.600 -0.006 0.000 1.046 380 K CA 0.507 56.766 56.287 -0.047 0.000 0.999 380 K CB 0.051 32.528 32.500 -0.039 0.000 0.941 380 K HN 0.524 nan 8.250 nan 0.000 0.474 381 N N 2.557 121.267 118.700 0.016 0.000 2.708 381 N HA -0.190 4.557 4.740 0.012 0.000 0.251 381 N C 0.622 176.180 175.510 0.079 0.000 1.123 381 N CA 1.140 54.223 53.050 0.055 0.000 0.739 381 N CB -1.293 37.216 38.487 0.036 0.000 1.113 381 N HN 0.837 nan 8.380 nan 0.000 0.561 382 G N -1.123 107.724 108.800 0.080 0.000 2.679 382 G HA2 -0.188 3.780 3.960 0.012 0.000 0.212 382 G HA3 -0.188 3.780 3.960 0.012 0.000 0.212 382 G C 1.050 176.029 174.900 0.132 0.000 1.137 382 G CA 0.554 45.703 45.100 0.081 0.000 0.787 382 G HN 0.558 nan 8.290 nan 0.000 0.534 383 W N 1.688 122.997 121.300 0.016 0.000 2.812 383 W HA 0.038 4.705 4.660 0.012 0.000 0.263 383 W C 1.512 178.052 176.519 0.036 0.000 1.284 383 W CA 1.499 58.866 57.345 0.037 0.000 1.430 383 W CB 0.361 29.852 29.460 0.052 0.000 1.088 383 W HN 0.238 nan 8.180 nan 0.000 0.623 384 T N -2.564 112.109 114.554 0.199 0.000 3.004 384 T HA 0.292 4.649 4.350 0.012 0.000 0.266 384 T C 0.302 175.035 174.700 0.054 0.000 0.986 384 T CA -0.064 62.109 62.100 0.123 0.000 0.902 384 T CB 0.741 69.708 68.868 0.164 0.000 1.118 384 T HN -0.057 nan 8.240 nan 0.000 0.522 385 Q N 0.257 120.083 119.800 0.044 0.000 2.421 385 Q HA 0.442 4.790 4.340 0.012 0.000 0.280 385 Q C -0.316 175.690 176.000 0.009 0.000 1.085 385 Q CA -0.609 55.206 55.803 0.021 0.000 0.807 385 Q CB 2.111 30.864 28.738 0.024 0.000 1.405 385 Q HN 0.051 nan 8.270 nan 0.000 0.419 386 T N 0.360 114.911 114.554 -0.004 0.000 3.658 386 T HA 0.016 4.373 4.350 0.012 0.000 0.250 386 T C 0.353 175.056 174.700 0.004 0.000 1.060 386 T CA 0.180 62.274 62.100 -0.010 0.000 0.962 386 T CB -0.540 68.304 68.868 -0.040 0.000 1.075 386 T HN 0.457 nan 8.240 nan 0.000 0.610 387 S N 1.279 116.986 115.700 0.013 0.000 2.572 387 S HA 0.194 4.671 4.470 0.012 0.000 0.279 387 S C 0.892 175.504 174.600 0.021 0.000 1.341 387 S CA -0.331 57.877 58.200 0.014 0.000 1.043 387 S CB 0.291 63.499 63.200 0.013 0.000 0.887 387 S HN 0.735 nan 8.310 nan 0.000 0.516 388 K N 2.307 122.716 120.400 0.015 0.000 2.619 388 K HA 0.290 4.617 4.320 0.012 0.000 0.201 388 K C -0.313 176.289 176.600 0.003 0.000 1.090 388 K CA -0.379 55.919 56.287 0.017 0.000 1.063 388 K CB 0.207 32.725 32.500 0.031 0.000 0.810 388 K HN 0.604 nan 8.250 nan 0.000 0.506 389 E N 2.902 123.099 120.200 -0.005 0.000 2.003 389 E HA -0.003 4.354 4.350 0.012 0.000 0.279 389 E C -0.823 175.760 176.600 -0.027 0.000 1.132 389 E CA -0.240 56.152 56.400 -0.013 0.000 0.888 389 E CB 0.636 30.328 29.700 -0.014 0.000 1.056 389 E HN 0.247 nan 8.360 nan 0.000 0.399 390 Q N 4.795 124.581 119.800 -0.023 0.000 2.288 390 Q HA 0.168 4.515 4.340 0.012 0.000 0.258 390 Q C 0.204 176.182 176.000 -0.037 0.000 0.957 390 Q CA -0.097 55.685 55.803 -0.034 0.000 0.919 390 Q CB 0.890 29.620 28.738 -0.014 0.000 1.185 390 Q HN 0.773 nan 8.270 nan 0.000 0.408 391 I N 2.449 122.977 120.570 -0.070 0.000 4.139 391 I HA 0.212 4.389 4.170 0.012 0.000 0.320 391 I C 0.618 176.717 176.117 -0.030 0.000 1.290 391 I CA 0.069 61.334 61.300 -0.059 0.000 1.253 391 I CB 0.436 38.378 38.000 -0.096 0.000 1.122 391 I HN 0.531 nan 8.210 nan 0.000 0.421 395 Q N 3.940 123.916 119.800 0.294 0.000 2.285 395 Q HA 0.423 4.770 4.340 0.012 0.000 0.269 395 Q C -1.622 174.542 176.000 0.273 0.000 1.030 395 Q CA -0.865 55.113 55.803 0.293 0.000 0.788 395 Q CB 2.286 31.235 28.738 0.351 0.000 1.266 395 Q HN 0.406 nan 8.270 nan 0.000 0.438 396 V N 4.271 124.340 119.914 0.259 0.000 2.481 396 V HA 0.237 4.365 4.120 0.012 0.000 0.286 396 V C 0.472 176.784 176.094 0.365 0.000 1.042 396 V CA -0.231 62.222 62.300 0.255 0.000 0.928 396 V CB 1.535 33.465 31.823 0.178 0.000 0.986 396 V HN 0.833 nan 8.190 nan 0.000 0.462 397 V N 4.234 124.413 119.914 0.441 0.000 3.572 397 V HA 0.205 4.332 4.120 0.012 0.000 0.260 397 V C 0.011 176.386 176.094 0.468 0.000 1.324 397 V CA 0.462 63.113 62.300 0.585 0.000 1.068 397 V CB 1.456 33.682 31.823 0.671 0.000 0.837 397 V HN 0.618 nan 8.190 nan 0.000 0.450 398 V N 1.958 122.092 119.914 0.367 0.000 2.567 398 V HA 0.340 4.467 4.120 0.012 0.000 0.298 398 V C -0.833 175.365 176.094 0.174 0.000 1.047 398 V CA -1.271 61.191 62.300 0.270 0.000 0.880 398 V CB 1.801 33.818 31.823 0.323 0.000 1.009 398 V HN 0.557 nan 8.190 nan 0.000 0.429 399 D N 2.516 122.964 120.400 0.079 0.000 2.352 399 D HA -0.044 4.603 4.640 0.012 0.000 0.238 399 D C 0.880 177.170 176.300 -0.017 0.000 1.286 399 D CA -0.030 53.982 54.000 0.019 0.000 0.923 399 D CB 0.528 41.308 40.800 -0.034 0.000 1.146 399 D HN 0.510 nan 8.370 nan 0.000 0.471 400 N N -0.830 117.845 118.700 -0.042 0.000 2.521 400 N HA -0.008 4.739 4.740 0.012 0.000 0.188 400 N C 0.815 176.221 175.510 -0.173 0.000 1.146 400 N CA -0.118 52.887 53.050 -0.074 0.000 0.893 400 N CB -0.044 38.414 38.487 -0.048 0.000 0.975 400 N HN 0.392 nan 8.380 nan 0.000 0.451 401 L N -0.353 120.740 121.223 -0.216 0.000 2.607 401 L HA 0.221 4.569 4.340 0.012 0.000 0.228 401 L C -0.150 176.438 176.870 -0.469 0.000 1.123 401 L CA 0.067 54.720 54.840 -0.312 0.000 0.890 401 L CB -0.016 41.892 42.059 -0.252 0.000 1.103 401 L HN 0.116 nan 8.230 nan 0.000 0.468 402 N N -1.018 117.435 118.700 -0.412 0.000 2.292 402 N HA 0.226 4.973 4.740 0.012 0.000 0.303 402 N C -1.293 174.035 175.510 -0.305 0.000 1.140 402 N CA -0.496 52.298 53.050 -0.426 0.000 0.788 402 N CB 1.418 39.753 38.487 -0.253 0.000 1.361 402 N HN -0.064 nan 8.380 nan 0.000 0.489 403 W N 1.050 122.379 121.300 0.048 0.000 2.238 403 W HA 0.214 4.880 4.660 0.011 0.000 0.321 403 W C 1.377 177.975 176.519 0.132 0.000 1.293 403 W CA -0.300 57.092 57.345 0.079 0.000 1.204 403 W CB 0.618 30.108 29.460 0.051 0.000 1.167 403 W HN 0.533 nan 8.180 nan 0.000 0.553 404 S N 1.697 117.658 115.700 0.435 0.000 4.341 404 S HA 0.962 5.439 4.470 0.012 0.000 0.223 404 S C 0.402 175.209 174.600 0.345 0.000 1.085 404 S CA -0.055 58.364 58.200 0.365 0.000 1.732 404 S CB 1.189 64.639 63.200 0.416 0.000 0.999 404 S HN 1.072 nan 8.310 nan 0.000 0.742 405 G N -0.192 108.830 108.800 0.370 0.000 2.286 405 G HA2 0.159 4.126 3.960 0.012 0.000 0.118 405 G HA3 0.159 4.126 3.960 0.012 0.000 0.118 405 G C -1.407 173.780 174.900 0.479 0.000 1.267 405 G CA -0.504 44.825 45.100 0.381 0.000 1.171 405 G HN 0.625 nan 8.290 nan 0.000 0.465 406 Y N 1.974 122.427 120.300 0.255 0.000 2.511 406 Y HA 0.473 5.030 4.550 0.011 0.000 0.347 406 Y C 1.248 177.223 175.900 0.125 0.000 1.257 406 Y CA -0.077 58.188 58.100 0.276 0.000 1.469 406 Y CB 0.882 39.607 38.460 0.441 0.000 1.353 406 Y HN 1.060 nan 8.280 nan 0.000 0.617 407 S N -0.340 115.293 115.700 -0.111 0.000 2.542 407 S HA 0.817 5.294 4.470 0.012 0.000 0.276 407 S C -0.641 173.333 174.600 -1.044 0.000 1.148 407 S CA -0.494 57.220 58.200 -0.810 0.000 0.886 407 S CB 1.578 64.569 63.200 -0.349 0.000 1.109 407 S HN 1.024 nan 8.310 nan 0.000 0.458 408 G N 0.765 108.374 108.800 -1.985 0.000 2.695 408 G HA2 0.756 4.723 3.960 0.012 0.000 0.290 408 G HA3 0.756 4.723 3.960 0.012 0.000 0.290 408 G C -0.672 173.889 174.900 -0.565 0.000 1.410 408 G CA -0.332 44.285 45.100 -0.805 0.000 0.844 408 G HN 1.353 nan 8.290 nan 0.000 0.478 409 S N -1.159 114.531 115.700 -0.017 0.000 2.758 409 S HA 0.938 5.415 4.470 0.012 0.000 0.292 409 S C -0.539 174.475 174.600 0.690 0.000 1.131 409 S CA -0.378 57.938 58.200 0.193 0.000 0.997 409 S CB 1.460 64.605 63.200 -0.092 0.000 1.111 409 S HN 2.040 nan 8.310 nan 0.000 0.552 410 F N -3.446 116.773 119.950 0.449 0.000 2.985 410 F HA 0.594 5.130 4.527 0.014 0.000 0.332 410 F C -1.549 174.501 175.800 0.416 0.000 1.126 410 F CA -0.911 57.348 58.000 0.432 0.000 0.884 410 F CB 0.570 39.828 39.000 0.429 0.000 1.361 410 F HN 0.650 nan 8.300 nan 0.000 0.450 411 T N 2.510 117.229 114.554 0.274 0.000 2.907 411 T HA 0.709 5.067 4.350 0.012 0.000 0.292 411 T C 0.095 174.884 174.700 0.149 0.000 1.043 411 T CA -0.680 61.464 62.100 0.073 0.000 1.003 411 T CB 1.999 70.978 68.868 0.185 0.000 1.084 411 T HN 0.732 nan 8.240 nan 0.000 0.483 412 L N 0.981 122.230 121.223 0.043 0.000 2.867 412 L HA 0.431 4.778 4.340 0.012 0.000 0.158 412 L C 1.420 178.348 176.870 0.098 0.000 1.387 412 L CA 0.203 55.110 54.840 0.112 0.000 1.696 412 L CB 0.026 42.102 42.059 0.029 0.000 2.480 412 L HN 1.029 nan 8.230 nan 0.000 0.522 413 S N -3.156 112.538 115.700 -0.010 0.000 1.393 413 S HA -0.099 4.378 4.470 0.012 0.000 0.249 413 S C 1.045 175.630 174.600 -0.025 0.000 0.877 413 S CA 0.710 58.892 58.200 -0.031 0.000 1.058 413 S CB -1.718 61.460 63.200 -0.038 0.000 1.193 413 S HN 1.625 nan 8.310 nan 0.000 0.507 414 G N 2.484 111.277 108.800 -0.013 0.000 2.284 414 G HA2 -0.341 3.627 3.960 0.012 0.000 0.261 414 G HA3 -0.341 3.627 3.960 0.012 0.000 0.261 414 G C 0.185 175.078 174.900 -0.010 0.000 0.997 414 G CA 0.849 45.943 45.100 -0.010 0.000 0.621 414 G HN 0.859 nan 8.290 nan 0.000 0.534 415 K N 1.092 121.482 120.400 -0.016 0.000 2.229 415 K HA 0.189 4.516 4.320 0.012 0.000 0.250 415 K C 1.162 177.757 176.600 -0.008 0.000 1.016 415 K CA 0.643 56.920 56.287 -0.017 0.000 0.866 415 K CB 0.252 32.736 32.500 -0.028 0.000 1.028 415 K HN 0.548 nan 8.250 nan 0.000 0.514 416 D N -1.271 119.124 120.400 -0.009 0.000 2.398 416 D HA 0.017 4.664 4.640 0.012 0.000 0.210 416 D C 0.644 176.944 176.300 -0.000 0.000 1.094 416 D CA -0.235 53.764 54.000 -0.002 0.000 0.839 416 D CB -0.312 40.486 40.800 -0.004 0.000 0.963 416 D HN 0.421 nan 8.370 nan 0.000 0.506 417 c N -0.810 117.786 118.600 -0.006 0.000 2.913 417 c HA 0.735 5.312 4.570 0.012 0.000 0.322 417 c C -0.015 174.073 174.090 -0.003 0.000 1.292 417 c CA -1.255 55.072 56.329 -0.003 0.000 1.649 417 c CB 0.837 43.338 42.510 -0.015 0.000 2.139 417 c HN 0.087 nan 8.230 nan 0.000 0.475 418 L N 2.359 123.589 121.223 0.010 0.000 2.312 418 L HA 0.304 4.652 4.340 0.012 0.000 0.287 418 L C -0.053 176.794 176.870 -0.038 0.000 1.091 418 L CA -0.267 54.584 54.840 0.018 0.000 0.846 418 L CB 0.777 42.881 42.059 0.075 0.000 1.219 418 L HN 0.623 nan 8.230 nan 0.000 0.439 419 V N 6.381 126.251 119.914 -0.072 0.000 2.452 419 V HA 0.025 4.152 4.120 0.012 0.000 0.286 419 V C -1.580 174.369 176.094 -0.242 0.000 0.995 419 V CA -0.841 61.368 62.300 -0.152 0.000 1.116 419 V CB -0.001 31.741 31.823 -0.135 0.000 0.954 419 V HN 0.585 nan 8.190 nan 0.000 0.473 420 P HA 0.320 nan 4.420 nan 0.000 0.282 420 P C -0.765 176.178 177.300 -0.594 0.000 1.262 420 P CA -0.198 62.429 63.100 -0.787 0.000 0.773 420 P CB 1.065 31.928 31.700 -1.394 0.000 0.879 421 c N 4.131 122.391 118.600 -0.567 0.000 2.971 421 c HA 0.852 5.429 4.570 0.012 0.000 0.310 421 c C -0.167 173.808 174.090 -0.190 0.000 1.285 421 c CA -0.383 55.686 56.329 -0.433 0.000 1.593 421 c CB 1.237 43.259 42.510 -0.814 0.000 2.076 421 c HN 0.725 nan 8.230 nan 0.000 0.472 422 F N -0.665 119.192 119.950 -0.155 0.000 2.685 422 F HA 0.913 5.448 4.527 0.014 0.000 0.315 422 F C -1.638 174.165 175.800 0.005 0.000 1.126 422 F CA -1.156 56.691 58.000 -0.256 0.000 0.950 422 F CB 0.988 39.324 39.000 -1.106 0.000 1.360 422 F HN 0.796 nan 8.300 nan 0.000 0.469 423 W N 0.805 122.184 121.300 0.133 0.000 2.950 423 W HA 0.811 5.480 4.660 0.015 0.000 0.340 423 W C -2.388 174.155 176.519 0.040 0.000 1.139 423 W CA -1.587 55.765 57.345 0.012 0.000 1.188 423 W CB 0.905 30.391 29.460 0.042 0.000 1.426 423 W HN 0.513 nan 8.180 nan 0.000 0.531 424 V N 1.787 121.807 119.914 0.176 0.000 2.487 424 V HA 0.216 4.343 4.120 0.012 0.000 0.298 424 V C -0.070 176.184 176.094 0.267 0.000 1.028 424 V CA -0.707 61.580 62.300 -0.022 0.000 0.860 424 V CB 1.577 33.265 31.823 -0.224 0.000 0.991 424 V HN 0.611 nan 8.190 nan 0.000 0.427 425 E N 5.028 125.447 120.200 0.365 0.000 2.249 425 E HA 0.535 4.893 4.350 0.012 0.000 0.280 425 E C -1.026 175.725 176.600 0.251 0.000 1.016 425 E CA -0.628 55.982 56.400 0.351 0.000 0.830 425 E CB 1.161 31.128 29.700 0.445 0.000 1.081 425 E HN 0.666 nan 8.360 nan 0.000 0.395 426 M N 5.691 125.417 119.600 0.209 0.000 2.027 426 M HA 0.357 4.844 4.480 0.012 0.000 0.329 426 M C -0.688 175.721 176.300 0.183 0.000 0.971 426 M CA -0.457 54.977 55.300 0.224 0.000 0.933 426 M CB 1.060 33.796 32.600 0.227 0.000 1.392 426 M HN 0.404 nan 8.290 nan 0.000 0.394 427 I N 3.844 124.510 120.570 0.159 0.000 2.441 427 I HA 0.315 4.493 4.170 0.012 0.000 0.287 427 I C 0.283 176.389 176.117 -0.019 0.000 1.049 427 I CA -0.353 60.978 61.300 0.051 0.000 1.381 427 I CB 0.353 38.344 38.000 -0.015 0.000 1.409 427 I HN 0.536 nan 8.210 nan 0.000 0.523 428 R N 3.935 124.397 120.500 -0.064 0.000 2.803 428 R HA 0.796 5.143 4.340 0.012 0.000 0.276 428 R C 0.109 176.116 176.300 -0.489 0.000 0.978 428 R CA -0.543 55.443 56.100 -0.190 0.000 0.939 428 R CB 1.477 31.788 30.300 0.020 0.000 1.179 428 R HN 0.895 nan 8.270 nan 0.000 0.472 429 G N 1.498 109.861 108.800 -0.727 0.000 2.545 429 G HA2 -0.232 3.735 3.960 0.012 0.000 0.216 429 G HA3 -0.232 3.735 3.960 0.012 0.000 0.216 429 G C -0.951 173.572 174.900 -0.629 0.000 1.314 429 G CA -0.679 43.834 45.100 -0.978 0.000 0.906 429 G HN 0.449 nan 8.290 nan 0.000 0.563 430 K N 1.724 121.807 120.400 -0.528 0.000 2.336 430 K HA 0.251 4.578 4.320 0.012 0.000 0.262 430 K C -1.117 175.298 176.600 -0.308 0.000 0.992 430 K CA -0.512 55.563 56.287 -0.352 0.000 0.927 430 K CB 1.046 33.394 32.500 -0.252 0.000 0.956 430 K HN 0.334 nan 8.250 nan 0.000 0.495 431 P HA -0.044 nan 4.420 nan 0.000 0.230 431 P C 0.399 177.535 177.300 -0.274 0.000 1.168 431 P CA 1.021 63.984 63.100 -0.228 0.000 0.793 431 P CB 0.432 32.034 31.700 -0.163 0.000 0.851 432 E N 0.234 120.186 120.200 -0.413 0.000 2.208 432 E HA -0.049 4.308 4.350 0.012 0.000 0.193 432 E C 0.742 177.130 176.600 -0.352 0.000 0.988 432 E CA 0.937 57.050 56.400 -0.479 0.000 0.828 432 E CB -0.001 29.054 29.700 -1.074 0.000 0.763 432 E HN 0.466 nan 8.360 nan 0.000 0.478 436 T N -0.739 113.655 114.554 -0.268 0.000 2.868 436 T HA 0.381 4.739 4.350 0.012 0.000 0.306 436 T C 1.036 175.580 174.700 -0.259 0.000 1.224 436 T CA -0.975 60.935 62.100 -0.317 0.000 1.012 436 T CB 0.954 69.313 68.868 -0.848 0.000 1.221 436 T HN 0.367 nan 8.240 nan 0.000 0.499 437 I N -1.509 119.025 120.570 -0.061 0.000 3.428 437 I HA 0.365 4.542 4.170 0.012 0.000 0.286 437 I C 0.376 176.539 176.117 0.077 0.000 1.287 437 I CA -0.638 60.679 61.300 0.029 0.000 1.396 437 I CB -0.166 37.905 38.000 0.119 0.000 1.062 437 I HN 0.617 nan 8.210 nan 0.000 0.471 438 W N 0.971 122.235 121.300 -0.059 0.000 2.894 438 W HA 0.727 5.396 4.660 0.014 0.000 0.345 438 W C -1.298 175.164 176.519 -0.095 0.000 1.152 438 W CA -1.114 56.192 57.345 -0.065 0.000 1.089 438 W CB 0.591 30.010 29.460 -0.067 0.000 1.454 438 W HN -0.310 nan 8.180 nan 0.000 0.589 439 T N 1.602 116.285 114.554 0.214 0.000 3.109 439 T HA 0.409 4.766 4.350 0.012 0.000 0.311 439 T C -1.040 173.812 174.700 0.252 0.000 1.011 439 T CA -0.215 61.912 62.100 0.045 0.000 1.026 439 T CB 1.882 70.714 68.868 -0.061 0.000 1.047 439 T HN 0.567 nan 8.240 nan 0.000 0.448 440 S N 1.743 117.619 115.700 0.293 0.000 2.819 440 S HA 0.955 5.433 4.470 0.012 0.000 0.299 440 S C -1.340 173.338 174.600 0.130 0.000 1.192 440 S CA -0.358 57.970 58.200 0.213 0.000 0.847 440 S CB 1.483 64.813 63.200 0.218 0.000 1.224 440 S HN 1.048 nan 8.310 nan 0.000 0.537 441 S N 0.109 115.857 115.700 0.079 0.000 2.596 441 S HA 0.795 5.273 4.470 0.012 0.000 0.270 441 S C -0.800 173.823 174.600 0.039 0.000 1.155 441 S CA -0.548 57.693 58.200 0.068 0.000 0.827 441 S CB 1.227 64.459 63.200 0.053 0.000 1.130 441 S HN 0.796 nan 8.310 nan 0.000 0.467 442 S N 0.098 115.839 115.700 0.067 0.000 2.709 442 S HA 0.942 5.419 4.470 0.012 0.000 0.302 442 S C -0.933 173.707 174.600 0.066 0.000 1.127 442 S CA 0.023 58.249 58.200 0.043 0.000 0.905 442 S CB 1.364 64.609 63.200 0.076 0.000 1.151 442 S HN 1.860 nan 8.310 nan 0.000 0.510 443 S N 1.092 116.818 115.700 0.042 0.000 2.556 443 S HA 0.715 5.193 4.470 0.012 0.000 0.271 443 S C -1.245 173.387 174.600 0.054 0.000 1.135 443 S CA -0.785 57.463 58.200 0.080 0.000 0.858 443 S CB 1.174 64.403 63.200 0.048 0.000 1.114 443 S HN 0.876 nan 8.310 nan 0.000 0.468 444 I N 1.806 122.425 120.570 0.081 0.000 2.608 444 I HA 0.755 4.932 4.170 0.012 0.000 0.295 444 I C -1.693 174.414 176.117 -0.016 0.000 1.049 444 I CA -1.100 60.209 61.300 0.015 0.000 1.063 444 I CB 1.939 39.970 38.000 0.053 0.000 1.248 444 I HN 0.660 nan 8.210 nan 0.000 0.424 445 V N 7.338 127.196 119.914 -0.093 0.000 2.555 445 V HA 0.579 4.706 4.120 0.012 0.000 0.302 445 V C -0.175 175.820 176.094 -0.165 0.000 1.038 445 V CA -0.621 61.630 62.300 -0.082 0.000 0.887 445 V CB 1.742 33.521 31.823 -0.073 0.000 0.991 445 V HN 0.626 nan 8.190 nan 0.000 0.434 446 M N 3.205 122.578 119.600 -0.378 0.000 2.530 446 M HA 0.584 5.072 4.480 0.012 0.000 0.307 446 M C -1.008 175.166 176.300 -0.210 0.000 1.161 446 M CA -0.182 54.876 55.300 -0.403 0.000 0.903 446 M CB 1.791 33.916 32.600 -0.790 0.000 1.711 446 M HN 0.634 nan 8.290 nan 0.000 0.451 447 c N 0.298 118.893 118.600 -0.010 0.000 2.712 447 c HA 0.673 5.250 4.570 0.012 0.000 0.308 447 c C 1.762 175.835 174.090 -0.028 0.000 1.201 447 c CA 0.038 56.375 56.329 0.013 0.000 1.554 447 c CB 1.492 43.951 42.510 -0.085 0.000 2.117 447 c HN 1.119 nan 8.230 nan 0.000 0.480 448 G N 1.410 110.095 108.800 -0.192 0.000 3.331 448 G HA2 -0.181 3.786 3.960 0.012 0.000 0.259 448 G HA3 -0.181 3.786 3.960 0.012 0.000 0.259 448 G C 0.546 175.123 174.900 -0.537 0.000 1.004 448 G CA 1.724 46.499 45.100 -0.541 0.000 0.753 448 G HN 1.586 nan 8.290 nan 0.000 1.125 449 V N -0.544 119.207 119.914 -0.272 0.000 3.605 449 V HA -0.165 3.962 4.120 0.012 0.000 0.515 449 V C -0.197 175.834 176.094 -0.105 0.000 0.682 449 V CA 1.231 63.458 62.300 -0.122 0.000 2.069 449 V CB -0.131 31.653 31.823 -0.065 0.000 2.488 449 V HN 0.776 nan 8.190 nan 0.000 0.512 450 D N 4.150 124.550 120.400 0.000 0.000 2.706 450 D HA 0.428 5.075 4.640 0.012 0.000 0.236 450 D C -0.539 175.589 176.300 -0.287 0.000 1.231 450 D CA 0.494 54.402 54.000 -0.153 0.000 0.828 450 D CB 0.004 40.660 40.800 -0.240 0.000 1.015 450 D HN 0.531 nan 8.370 nan 0.000 0.484 451 Y N -0.220 120.051 120.300 -0.049 0.000 2.581 451 Y HA 0.303 4.860 4.550 0.012 0.000 0.345 451 Y C 0.483 176.396 175.900 0.021 0.000 1.036 451 Y CA -1.238 56.857 58.100 -0.008 0.000 1.042 451 Y CB 1.319 39.773 38.460 -0.011 0.000 1.289 451 Y HN -0.271 nan 8.280 nan 0.000 0.471 452 E N 1.365 121.699 120.200 0.224 0.000 2.223 452 E HA 0.395 4.752 4.350 0.012 0.000 0.282 452 E C -1.216 175.494 176.600 0.183 0.000 1.046 452 E CA -0.350 56.165 56.400 0.191 0.000 0.857 452 E CB 1.144 30.942 29.700 0.164 0.000 1.055 452 E HN 0.305 nan 8.360 nan 0.000 0.409 453 V N 3.087 123.116 119.914 0.192 0.000 2.427 453 V HA 0.321 4.449 4.120 0.012 0.000 0.286 453 V C 0.453 176.674 176.094 0.211 0.000 1.034 453 V CA -0.732 61.683 62.300 0.191 0.000 0.893 453 V CB 1.337 33.292 31.823 0.219 0.000 0.982 453 V HN 0.778 nan 8.190 nan 0.000 0.452 454 A N 3.600 126.522 122.820 0.171 0.000 2.425 454 A HA 0.321 4.648 4.320 0.012 0.000 0.242 454 A C 0.064 177.774 177.584 0.209 0.000 1.077 454 A CA -0.311 51.814 52.037 0.148 0.000 0.781 454 A CB -0.046 18.990 19.000 0.060 0.000 1.020 454 A HN 0.846 nan 8.150 nan 0.000 0.494 455 D N -0.556 119.957 120.400 0.189 0.000 2.372 455 D HA 0.500 5.148 4.640 0.012 0.000 0.243 455 D C -0.368 176.078 176.300 0.243 0.000 1.121 455 D CA 0.864 55.000 54.000 0.226 0.000 0.898 455 D CB 0.499 41.408 40.800 0.182 0.000 1.202 455 D HN 0.550 nan 8.370 nan 0.000 0.428 456 W N -0.076 121.164 121.300 -0.099 0.000 2.791 456 W HA 0.350 5.017 4.660 0.011 0.000 0.419 456 W C -1.351 174.974 176.519 -0.324 0.000 1.082 456 W CA -0.682 56.452 57.345 -0.352 0.000 1.154 456 W CB 0.643 29.628 29.460 -0.791 0.000 1.472 456 W HN 0.092 nan 8.180 nan 0.000 0.584 457 S N 1.996 117.225 115.700 -0.785 0.000 2.745 457 S HA 0.384 4.861 4.470 0.012 0.000 0.283 457 S C -1.025 173.121 174.600 -0.758 0.000 1.170 457 S CA -0.447 57.472 58.200 -0.469 0.000 1.119 457 S CB 0.064 63.174 63.200 -0.151 0.000 1.035 457 S HN 0.379 nan 8.310 nan 0.000 0.483 458 W N 7.317 128.500 121.300 -0.194 0.000 2.237 458 W HA 0.185 4.853 4.660 0.014 0.000 0.420 458 W C 1.025 177.439 176.519 -0.176 0.000 0.635 458 W CA -0.600 56.601 57.345 -0.240 0.000 2.255 458 W CB -0.541 28.914 29.460 -0.008 0.000 1.432 458 W HN 0.754 nan 8.180 nan 0.000 0.643 459 H N -1.504 117.576 119.070 0.017 0.000 2.730 459 H HA -0.002 4.562 4.556 0.013 0.000 0.376 459 H C 0.855 176.232 175.328 0.082 0.000 1.299 459 H CA 0.213 56.294 56.048 0.054 0.000 1.447 459 H CB 0.986 30.738 29.762 -0.016 0.000 1.493 459 H HN 0.024 nan 8.280 nan 0.000 0.619 460 D N 0.837 121.399 120.400 0.270 0.000 2.137 460 D HA -0.139 4.508 4.640 0.012 0.000 0.189 460 D C 1.767 178.187 176.300 0.199 0.000 0.998 460 D CA 3.597 57.723 54.000 0.210 0.000 0.839 460 D CB -0.660 40.278 40.800 0.230 0.000 0.962 460 D HN 0.972 nan 8.370 nan 0.000 0.446 461 G N -1.116 107.854 108.800 0.283 0.000 2.176 461 G HA2 -0.179 3.788 3.960 0.012 0.000 0.253 461 G HA3 -0.179 3.788 3.960 0.012 0.000 0.253 461 G C 0.423 175.447 174.900 0.205 0.000 0.979 461 G CA 0.718 45.968 45.100 0.249 0.000 0.641 461 G HN 0.785 nan 8.290 nan 0.000 0.530 462 A N -0.027 122.932 122.820 0.232 0.000 2.425 462 A HA 0.647 4.974 4.320 0.012 0.000 0.242 462 A C 0.519 178.283 177.584 0.300 0.000 1.077 462 A CA 0.265 52.480 52.037 0.297 0.000 0.781 462 A CB 0.228 19.438 19.000 0.350 0.000 1.020 462 A HN 0.855 nan 8.150 nan 0.000 0.494 463 I N 2.739 123.526 120.570 0.362 0.000 2.306 463 I HA 0.236 4.414 4.170 0.012 0.000 0.288 463 I C -0.423 175.938 176.117 0.406 0.000 1.036 463 I CA 0.064 61.540 61.300 0.294 0.000 1.221 463 I CB 0.450 38.566 38.000 0.194 0.000 1.385 463 I HN 0.447 nan 8.210 nan 0.000 0.472 464 L N 7.357 128.756 121.223 0.294 0.000 2.344 464 L HA 0.601 4.948 4.340 0.012 0.000 0.272 464 L C -1.697 175.290 176.870 0.195 0.000 1.035 464 L CA -1.677 53.328 54.840 0.274 0.000 0.807 464 L CB 0.942 43.070 42.059 0.115 0.000 1.237 464 L HN 0.436 nan 8.230 nan 0.000 0.442 465 P HA 0.324 nan 4.420 nan 0.000 0.277 465 P C -0.849 176.746 177.300 0.493 0.000 1.271 465 P CA -0.413 62.852 63.100 0.274 0.000 0.795 465 P CB 0.893 32.699 31.700 0.177 0.000 1.101 466 F N -0.074 120.050 119.950 0.290 0.000 2.294 466 F HA 0.115 4.648 4.527 0.011 0.000 0.319 466 F C 1.716 177.584 175.800 0.114 0.000 1.107 466 F CA -0.753 57.353 58.000 0.177 0.000 1.094 466 F CB -0.578 38.491 39.000 0.115 0.000 1.508 466 F HN 0.235 nan 8.300 nan 0.000 0.506 467 D N 0.668 121.182 120.400 0.191 0.000 2.420 467 D HA -0.065 4.583 4.640 0.012 0.000 0.233 467 D C 0.956 177.338 176.300 0.136 0.000 1.017 467 D CA 0.597 54.655 54.000 0.098 0.000 0.951 467 D CB -0.702 40.108 40.800 0.017 0.000 0.877 467 D HN 0.257 nan 8.370 nan 0.000 0.528 468 I N 0.000 120.712 120.570 0.236 0.000 2.984 468 I HA 0.000 4.177 4.170 0.012 0.000 0.288 468 I CA 0.000 61.445 61.300 0.242 0.000 1.566 468 I CB 0.000 38.136 38.000 0.226 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494