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 3jxg_1_B DATA FIRST_RESID 58 DATA SEQUENCE PYWAYSGAYG PEHWVTSSVS cGGSHQSPID ILDHHARVGD EYQELQLDGF DATA SEQUENCE DNESSNKTWM KNTGKTVAIL LKDDYFVSGA GLPGRFKAEK VEFHWGHSNG DATA SEQUENCE SAGSEHSVNG RRFPVEMQIF FYNPDDFDSF QTAISENRII GAMAIFFQVS DATA SEQUENCE PRDNSALDPI IHGLKGVVHH EKETFLDPFI LRDLLPASLG SYYRYTGSLT DATA SEQUENCE TPPcSEIVEW IVFRRPVPIS YHQLEAFYSI FTTEQXXXXK SVEYLRNNFR DATA SEQUENCE PQQALNDRVV SKS 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 58 P HA 0.000 nan 4.420 nan 0.000 0.216 58 P C 0.000 177.414 177.300 0.190 0.000 1.155 58 P CA 0.000 63.182 63.100 0.136 0.000 0.800 58 P CB 0.000 31.761 31.700 0.102 0.000 0.726 59 Y N 3.725 124.060 120.300 0.058 0.000 2.309 59 Y HA 0.616 5.165 4.550 -0.001 0.000 0.327 59 Y C -0.480 175.489 175.900 0.115 0.000 1.172 59 Y CA 0.278 58.350 58.100 -0.047 0.000 1.280 59 Y CB 0.743 39.056 38.460 -0.246 0.000 1.234 59 Y HN 0.500 nan 8.280 nan 0.000 0.512 60 W N 4.420 125.080 121.300 -1.066 0.000 3.137 60 W HA 0.838 5.497 4.660 -0.001 0.000 0.324 60 W C -2.063 173.948 176.519 -0.846 0.000 1.253 60 W CA -1.243 55.646 57.345 -0.759 0.000 1.183 60 W CB 0.918 29.897 29.460 -0.802 0.000 1.424 60 W HN 0.870 nan 8.180 nan 0.000 0.566 61 A N 0.517 123.331 122.820 -0.011 0.000 2.567 61 A HA 0.693 5.013 4.320 -0.001 0.000 0.289 61 A C -1.470 176.287 177.584 0.288 0.000 1.177 61 A CA -0.651 51.337 52.037 -0.081 0.000 0.694 61 A CB 1.045 20.032 19.000 -0.021 0.000 1.292 61 A HN 0.612 nan 8.150 nan 0.000 0.425 62 Y N 0.859 121.337 120.300 0.296 0.000 2.490 62 Y HA 0.250 4.799 4.550 -0.001 0.000 0.281 62 Y C 1.250 177.202 175.900 0.088 0.000 1.174 62 Y CA 0.911 59.150 58.100 0.232 0.000 1.295 62 Y CB 0.201 38.716 38.460 0.091 0.000 1.062 62 Y HN 0.735 nan 8.280 nan 0.000 0.522 63 S N -2.383 113.458 115.700 0.236 0.000 2.656 63 S HA 0.800 5.270 4.470 -0.001 0.000 0.273 63 S C 0.061 174.781 174.600 0.200 0.000 1.168 63 S CA -0.520 57.778 58.200 0.162 0.000 0.817 63 S CB 1.739 65.008 63.200 0.115 0.000 1.146 63 S HN 0.646 nan 8.310 nan 0.000 0.475 64 G N 0.650 109.553 108.800 0.172 0.000 2.632 64 G HA2 0.278 4.238 3.960 -0.001 0.000 0.224 64 G HA3 0.278 4.238 3.960 -0.001 0.000 0.224 64 G C 0.822 175.847 174.900 0.208 0.000 1.341 64 G CA 0.181 45.392 45.100 0.184 0.000 0.880 64 G HN 1.952 nan 8.290 nan 0.000 0.566 65 A N -1.499 121.407 122.820 0.143 0.000 2.067 65 A HA 0.259 4.578 4.320 -0.001 0.000 0.219 65 A C 1.606 179.071 177.584 -0.199 0.000 1.158 65 A CA 2.274 54.237 52.037 -0.123 0.000 0.661 65 A CB -0.247 18.672 19.000 -0.135 0.000 0.801 65 A HN 0.984 nan 8.150 nan 0.000 0.452 66 Y N -0.214 120.212 120.300 0.210 0.000 2.658 66 Y HA 0.370 4.919 4.550 -0.001 0.000 0.276 66 Y C 1.567 177.715 175.900 0.414 0.000 1.167 66 Y CA -0.502 57.785 58.100 0.312 0.000 1.230 66 Y CB -0.010 38.652 38.460 0.337 0.000 1.144 66 Y HN 0.280 nan 8.280 nan 0.000 0.529 67 G N 0.909 109.989 108.800 0.467 0.000 2.651 67 G HA2 0.115 4.075 3.960 -0.001 0.000 0.260 67 G HA3 0.115 4.075 3.960 -0.001 0.000 0.260 67 G C -1.620 173.201 174.900 -0.130 0.000 1.216 67 G CA -1.055 44.212 45.100 0.278 0.000 0.913 67 G HN -0.004 nan 8.290 nan 0.000 0.535 68 P HA -0.097 nan 4.420 nan 0.000 0.216 68 P C 1.430 178.130 177.300 -1.000 0.000 1.150 68 P CA 1.325 63.383 63.100 -1.737 0.000 0.843 68 P CB 0.193 31.193 31.700 -1.166 0.000 0.787 69 E N -1.845 117.963 120.200 -0.654 0.000 2.338 69 E HA -0.170 4.180 4.350 -0.001 0.000 0.197 69 E C 1.222 177.494 176.600 -0.546 0.000 1.007 69 E CA 0.733 56.777 56.400 -0.593 0.000 0.849 69 E CB -0.291 29.007 29.700 -0.671 0.000 0.774 69 E HN 0.544 nan 8.360 nan 0.000 0.506 70 H N -2.108 116.895 119.070 -0.112 0.000 2.652 70 H HA 0.027 4.582 4.556 -0.001 0.000 0.274 70 H C 1.044 176.473 175.328 0.168 0.000 1.021 70 H CA -0.075 55.979 56.048 0.011 0.000 1.187 70 H CB 0.106 29.863 29.762 -0.010 0.000 1.505 70 H HN 0.257 nan 8.280 nan 0.000 0.530 71 W N 1.222 122.552 121.300 0.050 0.000 2.374 71 W HA -0.124 4.536 4.660 -0.001 0.000 0.288 71 W C 2.298 178.823 176.519 0.010 0.000 1.218 71 W CA 0.465 57.824 57.345 0.024 0.000 1.245 71 W CB -1.195 28.223 29.460 -0.070 0.000 1.126 71 W HN 0.034 nan 8.180 nan 0.000 0.545 72 V N 0.840 120.888 119.914 0.223 0.000 2.568 72 V HA -0.301 3.818 4.120 -0.001 0.000 0.253 72 V C 1.938 178.096 176.094 0.107 0.000 1.072 72 V CA 2.733 65.109 62.300 0.127 0.000 1.084 72 V CB -0.652 31.212 31.823 0.069 0.000 0.676 72 V HN 0.137 nan 8.190 nan 0.000 0.469 73 T N -0.168 114.461 114.554 0.125 0.000 2.788 73 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 73 T C 1.898 176.655 174.700 0.095 0.000 1.044 73 T CA 1.952 64.110 62.100 0.096 0.000 1.139 73 T CB -0.196 68.725 68.868 0.090 0.000 0.867 73 T HN 0.643 nan 8.240 nan 0.000 0.454 74 S N 0.543 116.315 115.700 0.121 0.000 2.475 74 S HA 0.182 4.651 4.470 -0.001 0.000 0.224 74 S C 0.869 175.506 174.600 0.063 0.000 1.042 74 S CA -0.242 58.020 58.200 0.104 0.000 0.935 74 S CB 0.460 63.748 63.200 0.146 0.000 0.801 74 S HN 0.236 nan 8.310 nan 0.000 0.509 75 S N 1.439 117.173 115.700 0.057 0.000 2.667 75 S HA 0.301 4.771 4.470 -0.001 0.000 0.304 75 S C 0.656 175.278 174.600 0.036 0.000 1.135 75 S CA -0.461 57.749 58.200 0.017 0.000 1.125 75 S CB 1.710 64.881 63.200 -0.049 0.000 0.996 75 S HN 0.164 nan 8.310 nan 0.000 0.474 76 V N 3.682 123.612 119.914 0.028 0.000 2.469 76 V HA -0.160 3.960 4.120 -0.001 0.000 0.251 76 V C 1.846 177.956 176.094 0.027 0.000 1.064 76 V CA 2.376 64.693 62.300 0.029 0.000 1.066 76 V CB -0.448 31.386 31.823 0.019 0.000 0.667 76 V HN 0.827 nan 8.190 nan 0.000 0.461 77 S N -1.059 114.652 115.700 0.018 0.000 2.440 77 S HA -0.207 4.262 4.470 -0.001 0.000 0.238 77 S C 1.792 176.418 174.600 0.044 0.000 1.010 77 S CA 1.549 59.763 58.200 0.022 0.000 0.972 77 S CB -0.700 62.507 63.200 0.011 0.000 0.774 77 S HN 0.815 nan 8.310 nan 0.000 0.501 78 c N 1.055 119.692 118.600 0.062 0.000 2.437 78 c HA 0.073 4.643 4.570 -0.001 0.000 0.283 78 c C 2.319 176.453 174.090 0.074 0.000 1.424 78 c CA 0.357 56.750 56.329 0.107 0.000 1.782 78 c CB -1.529 41.102 42.510 0.201 0.000 1.833 78 c HN 0.674 nan 8.230 nan 0.000 0.532 79 G N -0.057 108.772 108.800 0.049 0.000 3.448 79 G HA2 0.441 4.401 3.960 -0.001 0.000 0.261 79 G HA3 0.441 4.401 3.960 -0.001 0.000 0.261 79 G C 0.729 175.641 174.900 0.019 0.000 1.173 79 G CA 0.506 45.621 45.100 0.026 0.000 0.835 79 G HN 0.558 nan 8.290 nan 0.000 0.534 80 G N -0.041 108.776 108.800 0.029 0.000 2.588 80 G HA2 0.365 4.325 3.960 -0.001 0.000 0.278 80 G HA3 0.365 4.325 3.960 -0.001 0.000 0.278 80 G C 1.041 175.956 174.900 0.024 0.000 1.307 80 G CA 0.495 45.604 45.100 0.015 0.000 1.016 80 G HN 0.457 nan 8.290 nan 0.000 0.503 81 S N -2.539 113.160 115.700 -0.003 0.000 2.539 81 S HA 0.184 4.654 4.470 -0.001 0.000 0.221 81 S C 0.475 175.208 174.600 0.222 0.000 0.987 81 S CA -0.227 58.002 58.200 0.048 0.000 0.929 81 S CB -0.121 63.078 63.200 -0.002 0.000 0.832 81 S HN 0.630 nan 8.310 nan 0.000 0.492 82 H N 1.448 120.564 119.070 0.077 0.000 2.500 82 H HA 0.358 4.914 4.556 -0.001 0.000 0.243 82 H C -0.294 175.122 175.328 0.147 0.000 1.318 82 H CA -0.752 55.366 56.048 0.116 0.000 1.077 82 H CB 0.361 30.192 29.762 0.115 0.000 1.748 82 H HN 0.263 nan 8.280 nan 0.000 0.556 83 Q N 0.712 120.654 119.800 0.236 0.000 2.221 83 Q HA 0.421 4.761 4.340 -0.001 0.000 0.242 83 Q C -0.134 175.987 176.000 0.201 0.000 0.940 83 Q CA -0.293 55.626 55.803 0.193 0.000 0.896 83 Q CB 2.377 31.186 28.738 0.118 0.000 1.226 83 Q HN 0.318 nan 8.270 nan 0.000 0.463 84 S N 1.624 117.441 115.700 0.195 0.000 2.600 84 S HA 0.666 5.136 4.470 -0.001 0.000 0.300 84 S C -2.347 172.239 174.600 -0.023 0.000 1.087 84 S CA -1.124 57.140 58.200 0.106 0.000 0.965 84 S CB 2.036 65.356 63.200 0.200 0.000 1.089 84 S HN 0.443 nan 8.310 nan 0.000 0.496 85 P HA 0.581 nan 4.420 nan 0.000 0.282 85 P C -1.009 176.088 177.300 -0.339 0.000 1.287 85 P CA -0.620 62.129 63.100 -0.584 0.000 0.792 85 P CB 0.474 31.626 31.700 -0.915 0.000 1.163 86 I N -4.450 115.911 120.570 -0.349 0.000 3.074 86 I HA 0.576 4.745 4.170 -0.001 0.000 0.310 86 I C -0.994 175.018 176.117 -0.175 0.000 1.153 86 I CA -1.250 59.903 61.300 -0.246 0.000 0.993 86 I CB 2.162 39.936 38.000 -0.377 0.000 1.237 86 I HN 0.008 nan 8.210 nan 0.000 0.443 87 D N 3.431 123.736 120.400 -0.159 0.000 2.295 87 D HA 0.431 5.071 4.640 -0.001 0.000 0.248 87 D C -0.638 175.551 176.300 -0.186 0.000 1.154 87 D CA -0.111 53.809 54.000 -0.135 0.000 0.857 87 D CB 0.924 41.652 40.800 -0.119 0.000 1.117 87 D HN 0.511 nan 8.370 nan 0.000 0.468 88 I N 4.913 125.358 120.570 -0.209 0.000 2.301 88 I HA 0.140 4.310 4.170 -0.001 0.000 0.292 88 I C -0.079 175.855 176.117 -0.304 0.000 1.046 88 I CA -0.599 60.494 61.300 -0.346 0.000 1.282 88 I CB 0.726 38.390 38.000 -0.559 0.000 1.409 88 I HN 0.239 nan 8.210 nan 0.000 0.484 89 L N 6.304 127.364 121.223 -0.271 0.000 2.261 89 L HA 0.185 4.525 4.340 -0.001 0.000 0.289 89 L C 1.070 177.820 176.870 -0.199 0.000 1.059 89 L CA -0.219 54.467 54.840 -0.258 0.000 0.816 89 L CB 0.933 42.735 42.059 -0.428 0.000 1.191 89 L HN 0.554 nan 8.230 nan 0.000 0.431 90 D N 0.893 121.237 120.400 -0.095 0.000 2.158 90 D HA -0.292 4.348 4.640 -0.001 0.000 0.197 90 D C 1.971 178.320 176.300 0.082 0.000 0.995 90 D CA 1.615 55.647 54.000 0.053 0.000 0.846 90 D CB 0.253 41.149 40.800 0.160 0.000 0.941 90 D HN 0.653 nan 8.370 nan 0.000 0.456 91 H N -1.137 117.897 119.070 -0.060 0.000 2.456 91 H HA -0.015 4.541 4.556 -0.001 0.000 0.296 91 H C 1.268 176.667 175.328 0.119 0.000 1.079 91 H CA 1.749 57.796 56.048 -0.002 0.000 1.322 91 H CB -0.103 29.629 29.762 -0.049 0.000 1.388 91 H HN 0.440 nan 8.280 nan 0.000 0.538 92 H N -1.080 117.932 119.070 -0.097 0.000 2.575 92 H HA 0.402 4.958 4.556 -0.001 0.000 0.267 92 H C 0.652 175.917 175.328 -0.105 0.000 0.966 92 H CA -0.237 55.721 56.048 -0.151 0.000 1.165 92 H CB 0.524 30.230 29.762 -0.095 0.000 1.433 92 H HN 0.322 nan 8.280 nan 0.000 0.544 93 A N 1.688 124.537 122.820 0.048 0.000 2.388 93 A HA 0.219 4.539 4.320 -0.001 0.000 0.257 93 A C 0.321 177.933 177.584 0.047 0.000 1.095 93 A CA -0.340 51.728 52.037 0.052 0.000 0.791 93 A CB 0.320 19.385 19.000 0.108 0.000 1.029 93 A HN 0.343 nan 8.150 nan 0.000 0.489 94 R N 1.438 121.965 120.500 0.044 0.000 2.347 94 R HA 0.300 4.640 4.340 -0.001 0.000 0.304 94 R C -0.936 175.374 176.300 0.016 0.000 1.072 94 R CA -0.228 55.883 56.100 0.018 0.000 0.980 94 R CB 0.783 31.091 30.300 0.013 0.000 0.986 94 R HN 0.495 nan 8.270 nan 0.000 0.448 95 V N 4.871 124.781 119.914 -0.008 0.000 2.338 95 V HA 0.180 4.300 4.120 -0.001 0.000 0.255 95 V C 1.032 177.090 176.094 -0.060 0.000 1.082 95 V CA -0.056 62.225 62.300 -0.032 0.000 0.951 95 V CB 0.579 32.387 31.823 -0.025 0.000 1.102 95 V HN 0.977 nan 8.190 nan 0.000 0.489 96 G N 3.649 112.388 108.800 -0.100 0.000 2.782 96 G HA2 0.318 4.277 3.960 -0.001 0.000 0.201 96 G HA3 0.318 4.277 3.960 -0.001 0.000 0.201 96 G C -0.371 174.427 174.900 -0.169 0.000 1.374 96 G CA -0.572 44.452 45.100 -0.128 0.000 1.039 96 G HN 0.521 nan 8.290 nan 0.000 0.576 97 D N 0.226 120.506 120.400 -0.201 0.000 2.354 97 D HA 0.161 4.801 4.640 -0.001 0.000 0.247 97 D C 0.199 176.322 176.300 -0.294 0.000 1.138 97 D CA -0.007 53.880 54.000 -0.188 0.000 0.958 97 D CB 1.464 42.182 40.800 -0.136 0.000 1.144 97 D HN 0.419 nan 8.370 nan 0.000 0.458 98 E N 0.545 120.632 120.200 -0.188 0.000 2.414 98 E HA -0.022 4.328 4.350 -0.001 0.000 0.263 98 E C -0.855 175.654 176.600 -0.152 0.000 1.000 98 E CA -0.064 56.242 56.400 -0.158 0.000 0.914 98 E CB 0.395 30.059 29.700 -0.059 0.000 0.948 98 E HN 0.295 nan 8.360 nan 0.000 0.444 99 Y N 2.529 122.836 120.300 0.012 0.000 2.301 99 Y HA 0.009 4.559 4.550 -0.001 0.000 0.328 99 Y C 1.015 176.939 175.900 0.040 0.000 1.242 99 Y CA -0.542 57.582 58.100 0.039 0.000 1.323 99 Y CB 0.805 39.319 38.460 0.089 0.000 1.266 99 Y HN 0.543 nan 8.280 nan 0.000 0.527 100 Q N 2.326 122.265 119.800 0.231 0.000 2.304 100 Q HA -0.136 4.204 4.340 -0.001 0.000 0.315 100 Q C -0.331 175.749 176.000 0.133 0.000 1.075 100 Q CA -0.237 55.647 55.803 0.134 0.000 0.988 100 Q CB 0.470 29.266 28.738 0.096 0.000 1.146 100 Q HN 0.611 nan 8.270 nan 0.000 0.383 101 E N 3.270 123.526 120.200 0.094 0.000 2.480 101 E HA -0.026 4.324 4.350 -0.001 0.000 0.258 101 E C -1.002 175.627 176.600 0.049 0.000 0.984 101 E CA -0.231 56.222 56.400 0.088 0.000 0.930 101 E CB 0.311 30.046 29.700 0.059 0.000 0.936 101 E HN 0.498 nan 8.360 nan 0.000 0.466 102 L N 4.725 125.976 121.223 0.047 0.000 2.584 102 L HA 0.064 4.404 4.340 -0.001 0.000 0.272 102 L C -0.616 176.222 176.870 -0.053 0.000 1.195 102 L CA 1.169 55.973 54.840 -0.059 0.000 0.920 102 L CB 0.103 42.088 42.059 -0.123 0.000 1.173 102 L HN 0.640 nan 8.230 nan 0.000 0.489 103 Q N 4.897 124.654 119.800 -0.072 0.000 2.337 103 Q HA 0.580 4.920 4.340 -0.001 0.000 0.270 103 Q C -1.415 174.538 176.000 -0.079 0.000 1.043 103 Q CA -0.630 55.141 55.803 -0.054 0.000 0.794 103 Q CB 2.127 30.859 28.738 -0.010 0.000 1.281 103 Q HN 0.620 nan 8.270 nan 0.000 0.446 104 L N 1.685 122.844 121.223 -0.107 0.000 2.309 104 L HA 0.553 4.893 4.340 -0.001 0.000 0.282 104 L C -0.564 176.384 176.870 0.129 0.000 1.036 104 L CA -0.760 53.999 54.840 -0.135 0.000 0.806 104 L CB 1.308 43.082 42.059 -0.475 0.000 1.220 104 L HN 0.526 nan 8.230 nan 0.000 0.429 105 D N 1.550 122.161 120.400 0.353 0.000 2.593 105 D HA 0.466 5.105 4.640 -0.001 0.000 0.251 105 D C 0.701 177.299 176.300 0.497 0.000 1.140 105 D CA 0.405 54.631 54.000 0.376 0.000 0.855 105 D CB 1.918 42.936 40.800 0.362 0.000 1.267 105 D HN 0.713 nan 8.370 nan 0.000 0.532 106 G N 2.960 111.972 108.800 0.352 0.000 2.195 106 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.246 106 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.246 106 G C 0.930 176.049 174.900 0.365 0.000 0.984 106 G CA 0.259 45.496 45.100 0.229 0.000 0.633 106 G HN 0.475 nan 8.290 nan 0.000 0.525 107 F N 1.552 121.679 119.950 0.296 0.000 2.407 107 F HA 0.152 4.679 4.527 -0.001 0.000 0.299 107 F C 2.095 178.009 175.800 0.190 0.000 1.097 107 F CA 1.407 59.586 58.000 0.299 0.000 1.422 107 F CB 0.080 39.182 39.000 0.171 0.000 1.067 107 F HN 0.114 nan 8.300 nan 0.000 0.539 108 D N -0.681 119.900 120.400 0.303 0.000 2.355 108 D HA -0.027 4.613 4.640 -0.001 0.000 0.218 108 D C 0.242 176.613 176.300 0.119 0.000 1.004 108 D CA 0.366 54.472 54.000 0.177 0.000 0.880 108 D CB -0.278 40.599 40.800 0.129 0.000 0.911 108 D HN 0.128 nan 8.370 nan 0.000 0.528 109 N N 1.496 120.263 118.700 0.112 0.000 2.530 109 N HA 0.078 4.817 4.740 -0.001 0.000 0.277 109 N C 0.215 175.728 175.510 0.004 0.000 1.168 109 N CA -0.036 53.032 53.050 0.031 0.000 0.979 109 N CB 0.967 39.435 38.487 -0.031 0.000 1.141 109 N HN 0.086 nan 8.380 nan 0.000 0.459 110 E N 0.078 120.256 120.200 -0.038 0.000 2.415 110 E HA 0.048 4.397 4.350 -0.001 0.000 0.262 110 E C 0.155 176.648 176.600 -0.177 0.000 1.038 110 E CA -0.113 56.228 56.400 -0.098 0.000 0.921 110 E CB 0.470 30.128 29.700 -0.071 0.000 0.950 110 E HN 0.571 nan 8.360 nan 0.000 0.438 111 S N 1.558 117.048 115.700 -0.350 0.000 2.572 111 S HA 0.073 4.542 4.470 -0.001 0.000 0.279 111 S C 0.339 174.810 174.600 -0.214 0.000 1.341 111 S CA -0.818 57.141 58.200 -0.401 0.000 1.043 111 S CB 1.152 63.786 63.200 -0.944 0.000 0.887 111 S HN 0.525 nan 8.310 nan 0.000 0.516 112 S N 0.878 116.491 115.700 -0.145 0.000 2.600 112 S HA 0.109 4.579 4.470 -0.001 0.000 0.265 112 S C 0.994 175.557 174.600 -0.061 0.000 1.325 112 S CA -0.212 57.933 58.200 -0.091 0.000 1.002 112 S CB -0.088 63.069 63.200 -0.071 0.000 0.921 112 S HN 0.928 nan 8.310 nan 0.000 0.554 113 N N 0.613 119.260 118.700 -0.088 0.000 2.571 113 N HA -0.033 4.707 4.740 -0.001 0.000 0.189 113 N C 0.698 176.070 175.510 -0.230 0.000 1.154 113 N CA -0.210 52.757 53.050 -0.139 0.000 0.907 113 N CB 0.004 38.376 38.487 -0.192 0.000 0.977 113 N HN 0.390 nan 8.380 nan 0.000 0.449 114 K N 0.415 120.779 120.400 -0.060 0.000 2.379 114 K HA 0.090 4.410 4.320 -0.001 0.000 0.194 114 K C 0.296 177.177 176.600 0.469 0.000 1.031 114 K CA 0.194 56.547 56.287 0.110 0.000 1.037 114 K CB 0.055 32.618 32.500 0.106 0.000 0.824 114 K HN 0.125 nan 8.250 nan 0.000 0.516 115 T N 3.618 118.391 114.554 0.365 0.000 2.916 115 T HA 0.137 4.486 4.350 -0.001 0.000 0.303 115 T C 0.107 175.171 174.700 0.608 0.000 1.025 115 T CA -0.111 62.242 62.100 0.422 0.000 1.142 115 T CB 0.409 69.458 68.868 0.302 0.000 0.947 115 T HN 0.260 nan 8.240 nan 0.000 0.544 116 W N 2.827 124.264 121.300 0.227 0.000 3.047 116 W HA 0.716 5.376 4.660 -0.001 0.000 0.341 116 W C -1.665 174.888 176.519 0.057 0.000 1.225 116 W CA -1.602 55.813 57.345 0.117 0.000 1.150 116 W CB 1.448 30.859 29.460 -0.081 0.000 1.470 116 W HN 0.563 nan 8.180 nan 0.000 0.578 117 M N 2.715 122.402 119.600 0.145 0.000 2.464 117 M HA 0.551 5.031 4.480 -0.001 0.000 0.308 117 M C -1.502 174.821 176.300 0.038 0.000 1.127 117 M CA -0.446 54.836 55.300 -0.030 0.000 0.913 117 M CB 2.785 35.382 32.600 -0.004 0.000 1.689 117 M HN 0.572 nan 8.290 nan 0.000 0.445 118 K N 2.851 123.221 120.400 -0.050 0.000 2.468 118 K HA 0.346 4.665 4.320 -0.001 0.000 0.252 118 K C -1.501 175.133 176.600 0.058 0.000 0.932 118 K CA -0.752 55.562 56.287 0.046 0.000 0.794 118 K CB 1.506 34.022 32.500 0.027 0.000 1.241 118 K HN 0.741 nan 8.250 nan 0.000 0.428 119 N N 2.433 121.185 118.700 0.087 0.000 2.437 119 N HA 0.022 4.762 4.740 -0.001 0.000 0.243 119 N C 0.261 175.873 175.510 0.170 0.000 1.041 119 N CA -0.040 53.096 53.050 0.143 0.000 0.940 119 N CB 1.376 39.946 38.487 0.138 0.000 1.133 119 N HN 0.729 nan 8.380 nan 0.000 0.506 120 T N 0.448 115.114 114.554 0.187 0.000 3.100 120 T HA 0.233 4.583 4.350 -0.001 0.000 0.253 120 T C 1.252 176.137 174.700 0.308 0.000 1.118 120 T CA 0.642 62.850 62.100 0.181 0.000 1.058 120 T CB -0.125 68.819 68.868 0.127 0.000 0.953 120 T HN 0.596 nan 8.240 nan 0.000 0.515 121 G N 1.591 110.591 108.800 0.333 0.000 2.284 121 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.230 121 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.230 121 G C 1.048 175.965 174.900 0.028 0.000 1.021 121 G CA 0.316 45.487 45.100 0.118 0.000 0.619 121 G HN 0.473 nan 8.290 nan 0.000 0.510 122 K N -0.031 120.407 120.400 0.063 0.000 2.370 122 K HA 0.350 4.669 4.320 -0.001 0.000 0.194 122 K C 0.870 177.576 176.600 0.177 0.000 1.070 122 K CA 1.225 57.572 56.287 0.100 0.000 0.998 122 K CB 1.013 33.516 32.500 0.004 0.000 0.911 122 K HN 0.533 nan 8.250 nan 0.000 0.533 123 T N -0.715 113.945 114.554 0.177 0.000 2.693 123 T HA 0.373 4.722 4.350 -0.001 0.000 0.304 123 T C -1.760 173.144 174.700 0.340 0.000 1.471 123 T CA -0.532 61.685 62.100 0.196 0.000 0.993 123 T CB 1.376 70.317 68.868 0.122 0.000 1.554 123 T HN -0.270 nan 8.240 nan 0.000 0.496 124 V N 1.948 122.149 119.914 0.479 0.000 2.417 124 V HA 0.833 4.953 4.120 -0.001 0.000 0.291 124 V C 0.272 176.564 176.094 0.331 0.000 1.024 124 V CA -0.398 62.108 62.300 0.344 0.000 0.861 124 V CB 0.907 32.885 31.823 0.258 0.000 0.985 124 V HN 1.084 nan 8.190 nan 0.000 0.436 125 A N 6.109 129.018 122.820 0.147 0.000 2.355 125 A HA 0.901 5.221 4.320 -0.001 0.000 0.324 125 A C -0.816 176.732 177.584 -0.059 0.000 1.117 125 A CA -0.609 51.459 52.037 0.051 0.000 0.785 125 A CB 0.998 19.968 19.000 -0.050 0.000 1.254 125 A HN 0.753 nan 8.150 nan 0.000 0.453 126 I N 2.731 123.259 120.570 -0.070 0.000 2.362 126 I HA 0.246 4.415 4.170 -0.001 0.000 0.289 126 I C -0.983 174.984 176.117 -0.249 0.000 0.994 126 I CA -0.690 60.524 61.300 -0.144 0.000 1.158 126 I CB 1.571 39.545 38.000 -0.042 0.000 1.315 126 I HN 0.333 nan 8.210 nan 0.000 0.451 127 L N 7.482 128.437 121.223 -0.446 0.000 2.255 127 L HA 0.449 4.789 4.340 -0.001 0.000 0.289 127 L C -0.083 176.689 176.870 -0.163 0.000 1.046 127 L CA -0.346 54.238 54.840 -0.427 0.000 0.816 127 L CB 0.687 42.261 42.059 -0.809 0.000 1.197 127 L HN 0.464 nan 8.230 nan 0.000 0.427 128 L N 4.720 125.911 121.223 -0.054 0.000 2.305 128 L HA 0.316 4.655 4.340 -0.001 0.000 0.281 128 L C 1.198 178.132 176.870 0.105 0.000 1.085 128 L CA -0.263 54.628 54.840 0.085 0.000 0.813 128 L CB 0.926 43.034 42.059 0.081 0.000 1.157 128 L HN 0.497 nan 8.230 nan 0.000 0.436 129 K N 1.344 121.823 120.400 0.132 0.000 2.374 129 K HA 0.272 4.592 4.320 -0.001 0.000 0.202 129 K C -0.358 176.240 176.600 -0.004 0.000 1.040 129 K CA 0.056 56.401 56.287 0.096 0.000 1.085 129 K CB 0.558 33.151 32.500 0.155 0.000 0.873 129 K HN 0.574 nan 8.250 nan 0.000 0.539 130 D N 0.898 121.246 120.400 -0.087 0.000 2.384 130 D HA 0.160 4.799 4.640 -0.001 0.000 0.250 130 D C -0.745 175.251 176.300 -0.506 0.000 1.029 130 D CA -0.446 53.356 54.000 -0.330 0.000 0.990 130 D CB 1.479 41.956 40.800 -0.539 0.000 1.175 130 D HN -0.160 nan 8.370 nan 0.000 0.532 131 D N 0.550 120.628 120.400 -0.536 0.000 2.316 131 D HA 0.230 4.870 4.640 -0.001 0.000 0.245 131 D C -0.860 174.945 176.300 -0.824 0.000 1.171 131 D CA 0.311 53.966 54.000 -0.574 0.000 0.856 131 D CB 0.224 40.873 40.800 -0.251 0.000 1.090 131 D HN 0.160 nan 8.370 nan 0.000 0.476 132 Y N 1.831 121.764 120.300 -0.611 0.000 2.361 132 Y HA 0.485 5.035 4.550 -0.000 0.000 0.337 132 Y C -0.508 175.184 175.900 -0.347 0.000 0.965 132 Y CA -0.979 56.889 58.100 -0.387 0.000 1.091 132 Y CB 1.156 39.285 38.460 -0.551 0.000 1.182 132 Y HN 0.162 nan 8.280 nan 0.000 0.450 133 F N 1.864 122.127 119.950 0.522 0.000 2.563 133 F HA 0.735 5.262 4.527 0.000 0.000 0.316 133 F C -0.554 175.492 175.800 0.411 0.000 1.076 133 F CA -1.253 56.997 58.000 0.416 0.000 0.921 133 F CB 1.898 41.024 39.000 0.210 0.000 1.209 133 F HN 0.222 nan 8.300 nan 0.000 0.462 134 V N 2.085 122.253 119.914 0.424 0.000 2.823 134 V HA 0.879 4.999 4.120 -0.001 0.000 0.312 134 V C -0.962 175.173 176.094 0.069 0.000 1.072 134 V CA -0.232 62.118 62.300 0.083 0.000 0.937 134 V CB 2.064 33.720 31.823 -0.278 0.000 1.013 134 V HN 0.939 nan 8.190 nan 0.000 0.430 135 S N 3.863 119.561 115.700 -0.003 0.000 2.685 135 S HA 1.022 5.492 4.470 -0.001 0.000 0.282 135 S C -0.008 174.557 174.600 -0.058 0.000 1.159 135 S CA 0.051 58.257 58.200 0.009 0.000 0.833 135 S CB 1.355 64.579 63.200 0.040 0.000 1.151 135 S HN 2.640 nan 8.310 nan 0.000 0.485 136 G N 0.325 109.102 108.800 -0.039 0.000 2.660 136 G HA2 0.353 4.313 3.960 -0.001 0.000 0.215 136 G HA3 0.353 4.313 3.960 -0.001 0.000 0.215 136 G C 0.469 175.283 174.900 -0.142 0.000 1.345 136 G CA 0.723 45.795 45.100 -0.046 0.000 0.877 136 G HN 2.464 nan 8.290 nan 0.000 0.549 137 A N -1.743 120.994 122.820 -0.137 0.000 2.847 137 A HA 0.369 4.689 4.320 -0.001 0.000 0.263 137 A C 2.247 179.464 177.584 -0.612 0.000 1.391 137 A CA 1.832 53.630 52.037 -0.398 0.000 0.866 137 A CB -1.616 17.044 19.000 -0.567 0.000 1.057 137 A HN 3.392 nan 8.150 nan 0.000 0.673 138 G N -2.960 105.698 108.800 -0.237 0.000 2.176 138 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.253 138 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.253 138 G C 0.203 175.058 174.900 -0.075 0.000 0.979 138 G CA 0.421 45.479 45.100 -0.069 0.000 0.641 138 G HN 1.446 nan 8.290 nan 0.000 0.530 139 L N 2.033 123.171 121.223 -0.141 0.000 2.439 139 L HA 0.414 4.754 4.340 -0.001 0.000 0.269 139 L C -1.520 175.402 176.870 0.086 0.000 1.179 139 L CA -1.667 53.115 54.840 -0.097 0.000 0.828 139 L CB 0.495 42.418 42.059 -0.228 0.000 1.106 139 L HN 0.001 nan 8.230 nan 0.000 0.467 140 P HA 0.277 nan 4.420 nan 0.000 0.291 140 P C 0.188 177.618 177.300 0.217 0.000 1.340 140 P CA 0.177 63.391 63.100 0.190 0.000 0.799 140 P CB 1.219 33.023 31.700 0.172 0.000 0.917 141 G N 3.208 112.077 108.800 0.115 0.000 2.598 141 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.244 141 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.244 141 G C -0.773 174.180 174.900 0.089 0.000 1.302 141 G CA -0.577 44.548 45.100 0.041 0.000 0.903 141 G HN 0.813 nan 8.290 nan 0.000 0.575 142 R N -0.808 119.674 120.500 -0.030 0.000 2.474 142 R HA 0.687 5.027 4.340 -0.001 0.000 0.295 142 R C -1.032 175.244 176.300 -0.041 0.000 0.980 142 R CA -0.638 55.491 56.100 0.048 0.000 0.934 142 R CB 0.461 30.731 30.300 -0.049 0.000 1.101 142 R HN 0.346 nan 8.270 nan 0.000 0.469 143 F N 1.980 122.003 119.950 0.122 0.000 2.546 143 F HA 0.422 4.948 4.527 -0.001 0.000 0.320 143 F C 0.055 176.060 175.800 0.343 0.000 1.076 143 F CA -0.638 57.459 58.000 0.160 0.000 0.928 143 F CB 1.938 40.964 39.000 0.043 0.000 1.189 143 F HN 0.314 nan 8.300 nan 0.000 0.465 144 K N 1.956 122.544 120.400 0.312 0.000 2.244 144 K HA 0.808 5.128 4.320 -0.001 0.000 0.260 144 K C -0.844 175.817 176.600 0.102 0.000 0.951 144 K CA -0.709 55.618 56.287 0.067 0.000 0.826 144 K CB 1.489 33.806 32.500 -0.305 0.000 1.108 144 K HN 0.760 nan 8.250 nan 0.000 0.433 145 A N 2.875 125.676 122.820 -0.031 0.000 2.440 145 A HA 0.102 4.422 4.320 -0.001 0.000 0.251 145 A C 0.534 178.001 177.584 -0.196 0.000 1.089 145 A CA -0.087 51.670 52.037 -0.467 0.000 0.779 145 A CB 0.758 19.393 19.000 -0.609 0.000 1.022 145 A HN 0.996 nan 8.150 nan 0.000 0.492 146 E N 1.588 121.642 120.200 -0.242 0.000 2.228 146 E HA 0.155 4.505 4.350 -0.001 0.000 0.197 146 E C 0.330 176.763 176.600 -0.278 0.000 0.909 146 E CA 1.303 57.592 56.400 -0.186 0.000 0.911 146 E CB 0.128 29.562 29.700 -0.442 0.000 0.887 146 E HN 0.738 nan 8.360 nan 0.000 0.481 147 K N -1.405 118.788 120.400 -0.345 0.000 2.607 147 K HA 0.545 4.865 4.320 -0.001 0.000 0.287 147 K C -1.553 174.936 176.600 -0.186 0.000 0.996 147 K CA -0.981 55.151 56.287 -0.259 0.000 0.876 147 K CB 1.758 34.085 32.500 -0.288 0.000 1.496 147 K HN -0.117 nan 8.250 nan 0.000 0.415 148 V N 1.010 120.827 119.914 -0.161 0.000 2.604 148 V HA 0.463 4.582 4.120 -0.001 0.000 0.305 148 V C -0.832 175.171 176.094 -0.153 0.000 1.043 148 V CA -0.624 61.550 62.300 -0.209 0.000 0.888 148 V CB 1.550 33.203 31.823 -0.283 0.000 0.995 148 V HN 0.812 nan 8.190 nan 0.000 0.429 149 E N 2.691 122.795 120.200 -0.161 0.000 2.369 149 E HA 0.698 5.048 4.350 -0.001 0.000 0.270 149 E C -1.806 174.619 176.600 -0.292 0.000 0.909 149 E CA -0.619 55.754 56.400 -0.045 0.000 0.775 149 E CB 2.930 32.752 29.700 0.204 0.000 1.270 149 E HN 0.495 nan 8.360 nan 0.000 0.445 150 F N 0.537 120.530 119.950 0.072 0.000 2.563 150 F HA 0.425 4.952 4.527 -0.001 0.000 0.316 150 F C 0.081 175.777 175.800 -0.173 0.000 1.076 150 F CA -0.729 57.337 58.000 0.111 0.000 0.921 150 F CB 1.686 40.930 39.000 0.406 0.000 1.209 150 F HN 0.267 nan 8.300 nan 0.000 0.462 151 H N 1.038 120.328 119.070 0.368 0.000 2.679 151 H HA 0.361 4.917 4.556 -0.001 0.000 0.360 151 H C -1.426 174.036 175.328 0.224 0.000 1.105 151 H CA -0.968 55.160 56.048 0.132 0.000 1.196 151 H CB 2.212 32.042 29.762 0.113 0.000 1.636 151 H HN 0.847 nan 8.280 nan 0.000 0.531 152 W N 1.471 122.877 121.300 0.177 0.000 3.018 152 W HA 0.666 5.326 4.660 -0.001 0.000 0.352 152 W C -0.331 176.365 176.519 0.295 0.000 1.230 152 W CA -1.092 56.319 57.345 0.111 0.000 1.162 152 W CB 0.277 29.673 29.460 -0.108 0.000 1.483 152 W HN 0.653 nan 8.180 nan 0.000 0.584 153 G N -0.765 108.399 108.800 0.607 0.000 3.182 153 G HA2 0.157 4.116 3.960 -0.001 0.000 0.167 153 G HA3 0.157 4.116 3.960 -0.001 0.000 0.167 153 G C -0.036 175.178 174.900 0.523 0.000 1.537 153 G CA 0.482 45.888 45.100 0.509 0.000 1.046 153 G HN 0.805 nan 8.290 nan 0.000 0.580 154 H N -0.980 118.206 119.070 0.193 0.000 2.326 154 H HA 0.253 4.808 4.556 -0.001 0.000 0.272 154 H C 0.152 175.131 175.328 -0.581 0.000 0.949 154 H CA 1.256 57.275 56.048 -0.048 0.000 1.175 154 H CB 0.940 30.693 29.762 -0.015 0.000 1.462 154 H HN 0.506 nan 8.280 nan 0.000 0.514 155 S N -0.730 114.693 115.700 -0.462 0.000 2.578 155 S HA 0.205 4.675 4.470 -0.001 0.000 0.272 155 S C -0.579 173.932 174.600 -0.149 0.000 1.145 155 S CA -0.336 57.441 58.200 -0.706 0.000 0.835 155 S CB 1.374 64.413 63.200 -0.267 0.000 1.104 155 S HN 0.533 nan 8.310 nan 0.000 0.458 156 N N 0.590 119.315 118.700 0.042 0.000 2.721 156 N HA -0.150 4.590 4.740 -0.001 0.000 0.249 156 N C 0.826 176.573 175.510 0.394 0.000 1.072 156 N CA 0.849 54.013 53.050 0.190 0.000 0.710 156 N CB -1.433 37.069 38.487 0.025 0.000 0.993 156 N HN 1.935 nan 8.380 nan 0.000 0.547 157 G N -0.940 108.174 108.800 0.524 0.000 2.153 157 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.252 157 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.252 157 G C 0.336 175.401 174.900 0.274 0.000 0.994 157 G CA 0.470 45.821 45.100 0.419 0.000 0.698 157 G HN 1.121 nan 8.290 nan 0.000 0.521 158 S N -0.275 115.571 115.700 0.243 0.000 2.584 158 S HA 0.632 5.102 4.470 -0.001 0.000 0.270 158 S C 0.991 175.677 174.600 0.144 0.000 1.346 158 S CA 0.394 58.687 58.200 0.155 0.000 1.018 158 S CB 1.585 64.866 63.200 0.135 0.000 0.899 158 S HN 1.987 nan 8.310 nan 0.000 0.542 159 A N 1.414 124.262 122.820 0.045 0.000 2.561 159 A HA 0.462 4.782 4.320 -0.001 0.000 0.251 159 A C 1.142 178.685 177.584 -0.069 0.000 1.062 159 A CA 0.077 52.080 52.037 -0.056 0.000 0.761 159 A CB -0.894 18.012 19.000 -0.156 0.000 0.986 159 A HN 1.470 nan 8.150 nan 0.000 0.510 160 G N 1.368 110.128 108.800 -0.067 0.000 3.581 160 G HA2 0.327 4.287 3.960 -0.001 0.000 0.248 160 G HA3 0.327 4.287 3.960 -0.001 0.000 0.248 160 G C 0.528 175.364 174.900 -0.108 0.000 1.037 160 G CA 0.700 45.793 45.100 -0.011 0.000 0.902 160 G HN 1.143 nan 8.290 nan 0.000 0.512 161 S N -0.182 115.436 115.700 -0.137 0.000 2.603 161 S HA 0.371 4.841 4.470 -0.001 0.000 0.268 161 S C 0.740 175.249 174.600 -0.151 0.000 1.317 161 S CA -0.273 57.945 58.200 0.031 0.000 1.012 161 S CB 2.079 65.454 63.200 0.292 0.000 0.926 161 S HN 0.217 nan 8.310 nan 0.000 0.539 162 E N 0.893 121.071 120.200 -0.036 0.000 2.042 162 E HA -0.005 4.345 4.350 -0.001 0.000 0.189 162 E C 0.024 176.503 176.600 -0.201 0.000 0.974 162 E CA 0.792 57.092 56.400 -0.167 0.000 0.806 162 E CB -0.208 29.312 29.700 -0.301 0.000 0.769 162 E HN 0.765 nan 8.360 nan 0.000 0.451 163 H N 0.318 119.398 119.070 0.017 0.000 2.546 163 H HA 0.193 4.749 4.556 -0.000 0.000 0.365 163 H C 0.051 175.453 175.328 0.124 0.000 1.220 163 H CA 0.022 56.103 56.048 0.055 0.000 1.386 163 H CB 1.094 30.928 29.762 0.120 0.000 1.510 163 H HN 0.009 nan 8.280 nan 0.000 0.591 164 S N -0.095 115.701 115.700 0.159 0.000 2.618 164 S HA 0.652 5.121 4.470 -0.001 0.000 0.277 164 S C -1.374 173.245 174.600 0.031 0.000 1.138 164 S CA -0.983 57.224 58.200 0.013 0.000 0.844 164 S CB 1.507 64.649 63.200 -0.097 0.000 1.127 164 S HN 0.319 nan 8.310 nan 0.000 0.474 165 V N 2.497 122.410 119.914 -0.001 0.000 2.443 165 V HA 0.489 4.609 4.120 -0.001 0.000 0.293 165 V C -0.508 175.570 176.094 -0.026 0.000 1.021 165 V CA -0.783 61.538 62.300 0.034 0.000 0.848 165 V CB 0.755 32.704 31.823 0.210 0.000 0.998 165 V HN 1.016 nan 8.190 nan 0.000 0.424 166 N N 4.075 122.733 118.700 -0.070 0.000 2.735 166 N HA -0.215 4.524 4.740 -0.001 0.000 0.248 166 N C 1.217 176.666 175.510 -0.102 0.000 1.083 166 N CA 1.656 54.655 53.050 -0.085 0.000 0.703 166 N CB -1.087 37.371 38.487 -0.049 0.000 1.005 166 N HN 1.539 nan 8.380 nan 0.000 0.550 167 G N -0.679 108.053 108.800 -0.114 0.000 2.179 167 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.260 167 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.260 167 G C 0.090 174.889 174.900 -0.168 0.000 0.977 167 G CA 0.601 45.625 45.100 -0.127 0.000 0.641 167 G HN 0.713 nan 8.290 nan 0.000 0.533 168 R N 0.790 121.170 120.500 -0.200 0.000 2.234 168 R HA 0.588 4.928 4.340 -0.001 0.000 0.324 168 R C 0.542 176.558 176.300 -0.473 0.000 1.054 168 R CA -0.504 55.387 56.100 -0.348 0.000 0.912 168 R CB 0.328 30.391 30.300 -0.395 0.000 1.030 168 R HN 0.372 nan 8.270 nan 0.000 0.455 169 R N 3.015 123.219 120.500 -0.493 0.000 2.674 169 R HA 0.432 4.772 4.340 -0.001 0.000 0.266 169 R C -0.880 175.019 176.300 -0.668 0.000 1.016 169 R CA -0.501 55.338 56.100 -0.434 0.000 1.062 169 R CB 1.071 31.196 30.300 -0.291 0.000 1.142 169 R HN 0.384 nan 8.270 nan 0.000 0.517 170 F N 0.348 120.171 119.950 -0.212 0.000 2.598 170 F HA 0.381 4.908 4.527 -0.000 0.000 0.327 170 F C -1.327 174.474 175.800 0.002 0.000 1.057 170 F CA -2.219 55.726 58.000 -0.092 0.000 0.957 170 F CB 1.461 40.420 39.000 -0.069 0.000 1.278 170 F HN 0.361 nan 8.300 nan 0.000 0.484 171 P HA -0.017 nan 4.420 nan 0.000 0.221 171 P C -0.212 177.199 177.300 0.184 0.000 1.150 171 P CA 1.155 64.381 63.100 0.210 0.000 0.800 171 P CB 0.763 32.591 31.700 0.214 0.000 0.787 172 V N -0.644 119.359 119.914 0.147 0.000 2.971 172 V HA 0.360 4.479 4.120 -0.001 0.000 0.309 172 V C -0.548 175.533 176.094 -0.021 0.000 1.130 172 V CA -0.878 61.401 62.300 -0.035 0.000 0.964 172 V CB 2.976 34.555 31.823 -0.406 0.000 1.029 172 V HN -0.103 nan 8.190 nan 0.000 0.427 173 E N 3.310 123.520 120.200 0.018 0.000 2.210 173 E HA 0.627 4.976 4.350 -0.001 0.000 0.266 173 E C -1.175 175.364 176.600 -0.102 0.000 0.883 173 E CA -0.673 55.724 56.400 -0.004 0.000 0.761 173 E CB 1.940 31.744 29.700 0.173 0.000 1.156 173 E HN 0.747 nan 8.360 nan 0.000 0.412 174 M N 3.869 123.285 119.600 -0.308 0.000 2.268 174 M HA 0.316 4.796 4.480 -0.001 0.000 0.344 174 M C -1.381 174.777 176.300 -0.237 0.000 1.106 174 M CA -0.343 54.708 55.300 -0.415 0.000 1.010 174 M CB 1.306 33.635 32.600 -0.452 0.000 1.649 174 M HN 0.531 nan 8.290 nan 0.000 0.443 175 Q N 4.915 124.578 119.800 -0.227 0.000 2.340 175 Q HA 0.612 4.952 4.340 -0.001 0.000 0.268 175 Q C -1.422 174.325 176.000 -0.422 0.000 1.031 175 Q CA -0.514 55.155 55.803 -0.224 0.000 0.804 175 Q CB 2.885 31.590 28.738 -0.054 0.000 1.286 175 Q HN 0.714 nan 8.270 nan 0.000 0.448 176 I N 2.387 122.688 120.570 -0.449 0.000 2.404 176 I HA 0.422 4.592 4.170 -0.001 0.000 0.293 176 I C -0.888 174.846 176.117 -0.638 0.000 0.992 176 I CA -0.670 60.359 61.300 -0.451 0.000 1.149 176 I CB 0.883 38.719 38.000 -0.273 0.000 1.315 176 I HN 0.429 nan 8.210 nan 0.000 0.446 177 F N 5.340 125.073 119.950 -0.362 0.000 2.450 177 F HA 0.617 5.144 4.527 -0.001 0.000 0.332 177 F C -0.346 175.273 175.800 -0.302 0.000 1.093 177 F CA -0.462 57.419 58.000 -0.198 0.000 1.003 177 F CB 1.299 40.166 39.000 -0.222 0.000 1.151 177 F HN 0.149 nan 8.300 nan 0.000 0.474 178 F N 1.542 121.682 119.950 0.317 0.000 2.588 178 F HA 0.585 5.112 4.527 -0.001 0.000 0.314 178 F C -0.615 175.592 175.800 0.678 0.000 1.069 178 F CA -1.497 56.737 58.000 0.389 0.000 0.931 178 F CB 1.624 40.790 39.000 0.277 0.000 1.260 178 F HN 0.434 nan 8.300 nan 0.000 0.465 179 Y N -0.743 119.984 120.300 0.712 0.000 2.605 179 Y HA 0.608 5.158 4.550 -0.000 0.000 0.343 179 Y C -0.948 175.153 175.900 0.335 0.000 1.036 179 Y CA -1.597 56.841 58.100 0.563 0.000 1.065 179 Y CB 1.106 39.814 38.460 0.413 0.000 1.288 179 Y HN 0.526 nan 8.280 nan 0.000 0.481 180 N N 3.520 122.330 118.700 0.183 0.000 2.415 180 N HA 0.272 5.012 4.740 -0.001 0.000 0.246 180 N C -2.028 173.516 175.510 0.057 0.000 1.078 180 N CA -2.813 50.090 53.050 -0.245 0.000 0.942 180 N CB 0.984 39.294 38.487 -0.295 0.000 1.140 180 N HN 0.542 nan 8.380 nan 0.000 0.501 181 P HA -0.006 nan 4.420 nan 0.000 0.236 181 P C 0.300 177.624 177.300 0.041 0.000 1.177 181 P CA 0.573 63.718 63.100 0.075 0.000 0.773 181 P CB 0.505 32.217 31.700 0.021 0.000 0.878 182 D N -0.267 120.091 120.400 -0.071 0.000 2.317 182 D HA -0.095 4.544 4.640 -0.001 0.000 0.211 182 D C 1.157 177.360 176.300 -0.162 0.000 0.966 182 D CA 0.915 54.855 54.000 -0.101 0.000 0.876 182 D CB -0.075 40.648 40.800 -0.127 0.000 0.927 182 D HN -0.107 nan 8.370 nan 0.000 0.519 183 D N -1.477 118.762 120.400 -0.269 0.000 2.431 183 D HA 0.131 4.771 4.640 -0.001 0.000 0.227 183 D C -0.391 175.458 176.300 -0.751 0.000 1.030 183 D CA 0.389 54.015 54.000 -0.624 0.000 0.897 183 D CB 0.470 40.653 40.800 -1.029 0.000 1.058 183 D HN 0.121 nan 8.370 nan 0.000 0.500 184 F N 0.060 120.081 119.950 0.119 0.000 2.565 184 F HA 0.227 4.754 4.527 -0.000 0.000 0.313 184 F C 1.083 176.998 175.800 0.190 0.000 1.091 184 F CA -1.253 56.822 58.000 0.126 0.000 0.915 184 F CB 1.738 40.809 39.000 0.119 0.000 1.208 184 F HN -0.374 nan 8.300 nan 0.000 0.453 185 D N 0.520 121.090 120.400 0.284 0.000 2.312 185 D HA 0.011 4.651 4.640 -0.001 0.000 0.211 185 D C 0.159 176.564 176.300 0.174 0.000 0.964 185 D CA 1.049 55.175 54.000 0.211 0.000 0.877 185 D CB 0.403 41.279 40.800 0.127 0.000 0.924 185 D HN 0.438 nan 8.370 nan 0.000 0.515 186 S N -2.454 113.241 115.700 -0.010 0.000 2.587 186 S HA 0.205 4.675 4.470 -0.001 0.000 0.269 186 S C 0.259 174.363 174.600 -0.828 0.000 1.154 186 S CA -0.824 57.150 58.200 -0.377 0.000 0.824 186 S CB 0.034 63.157 63.200 -0.129 0.000 1.118 186 S HN -0.069 nan 8.310 nan 0.000 0.462 187 F N 1.796 121.081 119.950 -1.109 0.000 2.171 187 F HA -0.011 4.515 4.527 -0.001 0.000 0.300 187 F C 2.344 177.906 175.800 -0.396 0.000 1.090 187 F CA 2.002 59.557 58.000 -0.742 0.000 1.293 187 F CB -0.427 38.361 39.000 -0.354 0.000 1.013 187 F HN 0.661 nan 8.300 nan 0.000 0.486 188 Q N -0.084 119.603 119.800 -0.189 0.000 2.061 188 Q HA -0.163 4.176 4.340 -0.001 0.000 0.204 188 Q C 2.274 178.109 176.000 -0.275 0.000 0.984 188 Q CA 2.623 58.319 55.803 -0.179 0.000 0.846 188 Q CB -1.265 27.434 28.738 -0.065 0.000 0.902 188 Q HN 0.331 nan 8.270 nan 0.000 0.421 189 T N 0.550 114.950 114.554 -0.258 0.000 2.708 189 T HA -0.132 4.218 4.350 -0.001 0.000 0.266 189 T C 1.840 176.235 174.700 -0.509 0.000 1.037 189 T CA 1.317 63.276 62.100 -0.235 0.000 1.146 189 T CB -0.519 68.314 68.868 -0.058 0.000 0.865 189 T HN 0.425 nan 8.240 nan 0.000 0.435 190 A N 1.665 124.007 122.820 -0.797 0.000 1.908 190 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 190 A C 2.246 179.345 177.584 -0.808 0.000 1.181 190 A CA 1.209 52.474 52.037 -1.286 0.000 0.627 190 A CB -0.705 17.755 19.000 -0.901 0.000 0.818 190 A HN 0.407 nan 8.150 nan 0.000 0.445 191 I N 0.946 121.100 120.570 -0.693 0.000 2.226 191 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 191 I C 2.824 178.741 176.117 -0.333 0.000 1.100 191 I CA 2.078 63.065 61.300 -0.522 0.000 1.374 191 I CB -1.453 36.234 38.000 -0.522 0.000 1.057 191 I HN 0.542 nan 8.210 nan 0.000 0.413 192 S N 0.325 115.849 115.700 -0.294 0.000 2.423 192 S HA -0.090 4.380 4.470 -0.001 0.000 0.231 192 S C 1.544 176.054 174.600 -0.151 0.000 1.014 192 S CA 0.688 58.779 58.200 -0.181 0.000 0.965 192 S CB -0.278 62.840 63.200 -0.137 0.000 0.785 192 S HN 0.423 nan 8.310 nan 0.000 0.495 193 E N 1.512 121.588 120.200 -0.208 0.000 2.435 193 E HA 0.099 4.449 4.350 -0.001 0.000 0.195 193 E C 0.002 176.561 176.600 -0.068 0.000 1.029 193 E CA -0.062 56.276 56.400 -0.103 0.000 0.865 193 E CB -0.541 29.135 29.700 -0.041 0.000 0.833 193 E HN 0.649 nan 8.360 nan 0.000 0.510 194 N N 1.521 120.145 118.700 -0.127 0.000 2.740 194 N HA -0.158 4.582 4.740 -0.001 0.000 0.248 194 N C -0.375 175.135 175.510 0.001 0.000 1.062 194 N CA 0.296 53.307 53.050 -0.064 0.000 0.704 194 N CB -0.228 38.242 38.487 -0.028 0.000 0.968 194 N HN 0.093 nan 8.380 nan 0.000 0.547 195 R N 0.174 120.680 120.500 0.010 0.000 2.797 195 R HA 0.482 4.821 4.340 -0.001 0.000 0.251 195 R C 0.707 177.075 176.300 0.114 0.000 1.107 195 R CA -0.838 55.343 56.100 0.134 0.000 1.084 195 R CB 0.825 31.341 30.300 0.360 0.000 1.205 195 R HN 0.102 nan 8.270 nan 0.000 0.515 196 I N 2.652 123.335 120.570 0.189 0.000 2.683 196 I HA -0.018 4.152 4.170 -0.001 0.000 0.286 196 I C 0.747 177.026 176.117 0.271 0.000 1.175 196 I CA 0.432 61.842 61.300 0.183 0.000 1.429 196 I CB 0.121 38.247 38.000 0.210 0.000 1.371 196 I HN 0.409 nan 8.210 nan 0.000 0.569 197 I N 3.112 123.767 120.570 0.142 0.000 2.693 197 I HA 0.831 5.001 4.170 -0.001 0.000 0.303 197 I C 0.194 176.305 176.117 -0.010 0.000 1.025 197 I CA -0.594 60.838 61.300 0.221 0.000 1.086 197 I CB 1.827 39.934 38.000 0.178 0.000 1.268 197 I HN 0.473 nan 8.210 nan 0.000 0.440 198 G N 2.786 111.567 108.800 -0.031 0.000 2.389 198 G HA2 0.775 4.734 3.960 -0.001 0.000 0.328 198 G HA3 0.775 4.734 3.960 -0.001 0.000 0.328 198 G C -1.192 173.608 174.900 -0.166 0.000 1.133 198 G CA -0.672 44.200 45.100 -0.381 0.000 0.891 198 G HN 1.071 nan 8.290 nan 0.000 0.485 199 A N 1.618 124.141 122.820 -0.494 0.000 2.455 199 A HA 0.754 5.074 4.320 -0.001 0.000 0.300 199 A C -0.478 176.860 177.584 -0.410 0.000 1.040 199 A CA -0.628 51.038 52.037 -0.618 0.000 0.697 199 A CB 1.426 19.521 19.000 -1.509 0.000 1.265 199 A HN 0.637 nan 8.150 nan 0.000 0.407 200 M N 1.715 121.225 119.600 -0.150 0.000 2.336 200 M HA 0.613 5.092 4.480 -0.001 0.000 0.342 200 M C 0.089 176.414 176.300 0.042 0.000 1.128 200 M CA -0.324 54.962 55.300 -0.022 0.000 1.016 200 M CB 2.080 34.790 32.600 0.182 0.000 1.665 200 M HN 0.854 nan 8.290 nan 0.000 0.445 201 A N 3.939 126.781 122.820 0.037 0.000 2.303 201 A HA 0.836 5.155 4.320 -0.001 0.000 0.320 201 A C -1.003 176.444 177.584 -0.230 0.000 1.192 201 A CA -0.562 51.418 52.037 -0.095 0.000 0.821 201 A CB 0.472 19.317 19.000 -0.259 0.000 1.188 201 A HN 0.746 nan 8.150 nan 0.000 0.492 202 I N 2.423 122.849 120.570 -0.239 0.000 2.436 202 I HA 0.456 4.626 4.170 -0.001 0.000 0.289 202 I C -0.979 174.962 176.117 -0.292 0.000 1.010 202 I CA -0.038 61.157 61.300 -0.176 0.000 1.098 202 I CB 1.526 39.551 38.000 0.043 0.000 1.266 202 I HN 0.522 nan 8.210 nan 0.000 0.434 203 F N 5.461 125.372 119.950 -0.065 0.000 2.379 203 F HA 0.526 5.053 4.527 -0.000 0.000 0.332 203 F C -0.101 175.778 175.800 0.132 0.000 1.096 203 F CA -0.447 57.429 58.000 -0.206 0.000 1.105 203 F CB 0.556 39.009 39.000 -0.913 0.000 1.189 203 F HN 0.094 nan 8.300 nan 0.000 0.515 204 F N 1.138 121.184 119.950 0.160 0.000 2.458 204 F HA 0.493 5.020 4.527 -0.001 0.000 0.330 204 F C 0.012 175.931 175.800 0.198 0.000 1.082 204 F CA -1.516 56.560 58.000 0.128 0.000 0.995 204 F CB 1.494 40.557 39.000 0.105 0.000 1.170 204 F HN 0.376 nan 8.300 nan 0.000 0.478 205 Q N 1.395 121.390 119.800 0.327 0.000 2.375 205 Q HA 0.539 4.878 4.340 -0.001 0.000 0.271 205 Q C -1.443 174.616 176.000 0.098 0.000 1.074 205 Q CA -0.757 55.208 55.803 0.269 0.000 0.808 205 Q CB 2.706 31.610 28.738 0.277 0.000 1.327 205 Q HN 0.456 nan 8.270 nan 0.000 0.441 206 V N 2.629 122.549 119.914 0.010 0.000 2.694 206 V HA 0.121 4.241 4.120 -0.001 0.000 0.306 206 V C 0.183 176.199 176.094 -0.130 0.000 1.054 206 V CA 0.581 62.775 62.300 -0.178 0.000 1.161 206 V CB 1.013 32.578 31.823 -0.429 0.000 0.916 206 V HN 0.733 nan 8.190 nan 0.000 0.490 207 S N 4.880 120.493 115.700 -0.144 0.000 2.570 207 S HA 0.614 5.083 4.470 -0.001 0.000 0.286 207 S C -2.053 172.512 174.600 -0.058 0.000 1.099 207 S CA -1.375 56.783 58.200 -0.070 0.000 0.913 207 S CB 2.208 65.382 63.200 -0.044 0.000 1.085 207 S HN 0.511 nan 8.310 nan 0.000 0.480 208 P HA 0.059 nan 4.420 nan 0.000 0.223 208 P C -0.179 177.141 177.300 0.034 0.000 1.151 208 P CA 0.755 63.875 63.100 0.033 0.000 0.787 208 P CB 0.003 31.726 31.700 0.037 0.000 0.788 209 R N -1.212 119.297 120.500 0.014 0.000 2.892 209 R HA 0.470 4.810 4.340 -0.001 0.000 0.265 209 R C -0.949 175.357 176.300 0.009 0.000 1.025 209 R CA -1.022 55.088 56.100 0.017 0.000 0.982 209 R CB 0.503 30.809 30.300 0.010 0.000 1.185 209 R HN -0.277 nan 8.270 nan 0.000 0.484 210 D N 1.377 121.790 120.400 0.021 0.000 2.488 210 D HA -0.041 4.598 4.640 -0.001 0.000 0.238 210 D C -0.429 175.863 176.300 -0.014 0.000 1.138 210 D CA 0.375 54.384 54.000 0.015 0.000 0.873 210 D CB 0.473 41.294 40.800 0.035 0.000 1.183 210 D HN 0.373 nan 8.370 nan 0.000 0.458 211 N N 0.521 119.197 118.700 -0.040 0.000 2.437 211 N HA -0.023 4.717 4.740 -0.001 0.000 0.243 211 N C 0.780 176.261 175.510 -0.048 0.000 1.041 211 N CA -0.253 52.761 53.050 -0.060 0.000 0.940 211 N CB 0.680 39.098 38.487 -0.114 0.000 1.133 211 N HN 0.199 nan 8.380 nan 0.000 0.506 212 S N 2.800 118.483 115.700 -0.027 0.000 2.447 212 S HA -0.108 4.362 4.470 -0.001 0.000 0.233 212 S C 1.812 176.407 174.600 -0.008 0.000 1.006 212 S CA 0.708 58.899 58.200 -0.014 0.000 0.957 212 S CB -0.236 62.961 63.200 -0.005 0.000 0.773 212 S HN 0.532 nan 8.310 nan 0.000 0.507 213 A N 1.895 124.705 122.820 -0.017 0.000 2.019 213 A HA 0.161 4.480 4.320 -0.001 0.000 0.219 213 A C 2.145 179.727 177.584 -0.004 0.000 1.164 213 A CA 1.234 53.273 52.037 0.002 0.000 0.644 213 A CB -0.698 18.296 19.000 -0.009 0.000 0.805 213 A HN 0.613 nan 8.150 nan 0.000 0.449 214 L N -0.881 120.312 121.223 -0.051 0.000 2.558 214 L HA -0.018 4.322 4.340 -0.001 0.000 0.225 214 L C 1.373 178.212 176.870 -0.051 0.000 1.128 214 L CA 0.155 54.954 54.840 -0.069 0.000 0.868 214 L CB -0.513 41.472 42.059 -0.123 0.000 1.006 214 L HN 0.176 nan 8.230 nan 0.000 0.454 215 D N 1.208 121.595 120.400 -0.022 0.000 2.133 215 D HA -0.171 4.469 4.640 -0.001 0.000 0.192 215 D C -0.451 175.862 176.300 0.021 0.000 1.001 215 D CA 1.567 55.561 54.000 -0.011 0.000 0.844 215 D CB -1.307 39.492 40.800 -0.001 0.000 0.944 215 D HN 0.268 nan 8.370 nan 0.000 0.447 216 P HA -0.054 nan 4.420 nan 0.000 0.218 216 P C 1.503 178.812 177.300 0.015 0.000 1.149 216 P CA 0.663 63.831 63.100 0.113 0.000 0.817 216 P CB 0.070 31.896 31.700 0.210 0.000 0.785 217 I N -0.851 119.664 120.570 -0.091 0.000 2.202 217 I HA -0.161 4.009 4.170 -0.001 0.000 0.242 217 I C 2.242 178.184 176.117 -0.292 0.000 1.091 217 I CA 1.148 62.320 61.300 -0.214 0.000 1.368 217 I CB -1.651 36.217 38.000 -0.221 0.000 1.058 217 I HN -0.076 nan 8.210 nan 0.000 0.410 218 I N 0.420 120.842 120.570 -0.247 0.000 2.179 218 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 218 I C 2.655 178.657 176.117 -0.192 0.000 1.088 218 I CA 1.584 62.700 61.300 -0.307 0.000 1.357 218 I CB -1.640 36.226 38.000 -0.223 0.000 1.051 218 I HN 0.415 nan 8.210 nan 0.000 0.409 219 H N 0.916 119.880 119.070 -0.176 0.000 2.352 219 H HA -0.142 4.413 4.556 -0.001 0.000 0.299 219 H C 2.244 177.497 175.328 -0.124 0.000 1.097 219 H CA 1.448 57.423 56.048 -0.120 0.000 1.311 219 H CB 0.137 29.865 29.762 -0.056 0.000 1.377 219 H HN 0.323 nan 8.280 nan 0.000 0.504 220 G N 1.189 109.863 108.800 -0.210 0.000 2.446 220 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 220 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 220 G C 1.901 176.640 174.900 -0.269 0.000 1.168 220 G CA 0.838 45.794 45.100 -0.240 0.000 0.771 220 G HN 0.340 nan 8.290 nan 0.000 0.551 221 L N 0.077 121.090 121.223 -0.350 0.000 2.081 221 L HA -0.149 4.191 4.340 -0.001 0.000 0.212 221 L C 2.915 179.596 176.870 -0.314 0.000 1.080 221 L CA 1.543 56.136 54.840 -0.413 0.000 0.754 221 L CB -0.309 41.345 42.059 -0.674 0.000 0.893 221 L HN 0.214 nan 8.230 nan 0.000 0.433 222 K N -0.292 119.948 120.400 -0.266 0.000 2.280 222 K HA -0.078 4.242 4.320 -0.001 0.000 0.202 222 K C 1.820 178.318 176.600 -0.170 0.000 1.047 222 K CA 1.030 57.202 56.287 -0.192 0.000 0.942 222 K CB -0.257 32.178 32.500 -0.108 0.000 0.739 222 K HN 0.403 nan 8.250 nan 0.000 0.457 223 G N 0.690 109.371 108.800 -0.198 0.000 3.042 223 G HA2 0.027 3.987 3.960 -0.001 0.000 0.212 223 G HA3 0.027 3.987 3.960 -0.001 0.000 0.212 223 G C 0.775 175.609 174.900 -0.110 0.000 1.166 223 G CA 0.135 45.144 45.100 -0.153 0.000 0.767 223 G HN 0.214 nan 8.290 nan 0.000 0.546 224 V N -2.496 117.341 119.914 -0.129 0.000 2.925 224 V HA 0.306 4.426 4.120 -0.001 0.000 0.361 224 V C 1.538 177.561 176.094 -0.119 0.000 1.361 224 V CA -0.294 61.957 62.300 -0.083 0.000 1.184 224 V CB 0.029 31.820 31.823 -0.054 0.000 1.245 224 V HN -0.081 nan 8.190 nan 0.000 0.575 225 V N 0.724 120.504 119.914 -0.224 0.000 2.282 225 V HA -0.145 3.975 4.120 -0.001 0.000 0.249 225 V C 1.515 177.273 176.094 -0.560 0.000 1.057 225 V CA 1.846 63.855 62.300 -0.486 0.000 1.032 225 V CB -0.891 30.493 31.823 -0.732 0.000 0.645 225 V HN 0.738 nan 8.190 nan 0.000 0.447 226 H N -0.461 118.470 119.070 -0.231 0.000 2.582 226 H HA 0.182 4.738 4.556 -0.001 0.000 0.345 226 H C 0.325 175.710 175.328 0.095 0.000 1.104 226 H CA -0.423 55.597 56.048 -0.047 0.000 1.390 226 H CB 0.171 29.922 29.762 -0.018 0.000 1.461 226 H HN 0.433 nan 8.280 nan 0.000 0.551 227 H N 2.652 121.833 119.070 0.185 0.000 3.094 227 H HA -0.103 4.453 4.556 -0.001 0.000 0.320 227 H C 0.233 175.624 175.328 0.104 0.000 1.000 227 H CA 0.879 57.008 56.048 0.135 0.000 1.413 227 H CB 0.241 30.082 29.762 0.131 0.000 1.405 227 H HN 0.849 nan 8.280 nan 0.000 0.586 228 E N 0.611 120.682 120.200 -0.215 0.000 3.916 228 E HA -0.243 4.106 4.350 -0.001 0.000 0.331 228 E C -0.103 176.468 176.600 -0.048 0.000 0.729 228 E CA 0.623 56.891 56.400 -0.219 0.000 1.222 228 E CB -0.649 28.832 29.700 -0.364 0.000 1.633 228 E HN 0.487 nan 8.360 nan 0.000 0.437 229 K N 1.920 122.326 120.400 0.010 0.000 2.355 229 K HA 0.152 4.472 4.320 -0.001 0.000 0.270 229 K C -0.313 176.309 176.600 0.037 0.000 1.003 229 K CA 0.699 56.996 56.287 0.017 0.000 0.957 229 K CB 0.595 33.115 32.500 0.034 0.000 0.939 229 K HN 0.099 nan 8.250 nan 0.000 0.482 230 E N 0.839 121.051 120.200 0.020 0.000 2.317 230 E HA 0.435 4.785 4.350 -0.001 0.000 0.270 230 E C -1.229 175.358 176.600 -0.022 0.000 0.885 230 E CA -0.981 55.468 56.400 0.082 0.000 0.760 230 E CB 2.273 32.021 29.700 0.081 0.000 1.227 230 E HN 0.534 nan 8.360 nan 0.000 0.434 231 T N 1.162 115.725 114.554 0.015 0.000 2.932 231 T HA 0.453 4.803 4.350 -0.001 0.000 0.318 231 T C -1.379 173.312 174.700 -0.015 0.000 1.265 231 T CA -0.648 61.412 62.100 -0.067 0.000 1.036 231 T CB 0.414 69.253 68.868 -0.048 0.000 1.209 231 T HN 0.240 nan 8.240 nan 0.000 0.484 232 F N 2.469 122.481 119.950 0.103 0.000 2.440 232 F HA 0.550 5.077 4.527 -0.000 0.000 0.323 232 F C 0.577 176.442 175.800 0.108 0.000 1.192 232 F CA -0.608 57.475 58.000 0.139 0.000 1.252 232 F CB 0.460 39.509 39.000 0.082 0.000 1.214 232 F HN 0.321 nan 8.300 nan 0.000 0.578 233 L N 1.418 122.876 121.223 0.392 0.000 2.342 233 L HA 0.356 4.696 4.340 -0.001 0.000 0.271 233 L C -0.493 176.531 176.870 0.256 0.000 1.008 233 L CA -1.258 53.747 54.840 0.275 0.000 0.818 233 L CB 1.537 43.793 42.059 0.330 0.000 1.296 233 L HN 0.425 nan 8.230 nan 0.000 0.427 234 D N 2.579 123.122 120.400 0.237 0.000 2.419 234 D HA 0.084 4.724 4.640 -0.001 0.000 0.236 234 D C -2.212 174.215 176.300 0.211 0.000 1.165 234 D CA -0.616 53.504 54.000 0.200 0.000 0.882 234 D CB 0.382 41.306 40.800 0.206 0.000 1.201 234 D HN 0.180 nan 8.370 nan 0.000 0.443 235 P HA 0.098 nan 4.420 nan 0.000 0.268 235 P C -0.603 176.766 177.300 0.114 0.000 1.204 235 P CA 0.074 63.192 63.100 0.030 0.000 0.768 235 P CB 0.083 31.774 31.700 -0.014 0.000 0.842 236 F N 1.503 121.487 119.950 0.056 0.000 2.620 236 F HA 0.697 5.224 4.527 -0.000 0.000 0.320 236 F C -0.938 174.893 175.800 0.053 0.000 1.069 236 F CA -1.573 56.455 58.000 0.047 0.000 0.953 236 F CB 1.055 40.081 39.000 0.044 0.000 1.322 236 F HN -0.010 nan 8.300 nan 0.000 0.479 237 I N 3.864 124.583 120.570 0.247 0.000 2.328 237 I HA 0.166 4.335 4.170 -0.001 0.000 0.287 237 I C 0.669 176.952 176.117 0.277 0.000 1.012 237 I CA -0.480 60.918 61.300 0.164 0.000 1.195 237 I CB 1.490 39.563 38.000 0.123 0.000 1.350 237 I HN 0.829 nan 8.210 nan 0.000 0.464 238 L N 6.990 128.347 121.223 0.224 0.000 2.083 238 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 238 L C 2.462 179.471 176.870 0.232 0.000 1.083 238 L CA 1.790 56.723 54.840 0.155 0.000 0.752 238 L CB -0.601 41.214 42.059 -0.408 0.000 0.899 238 L HN 0.621 nan 8.230 nan 0.000 0.433 239 R N 0.221 120.901 120.500 0.300 0.000 2.117 239 R HA -0.178 4.162 4.340 -0.001 0.000 0.243 239 R C 1.526 177.900 176.300 0.124 0.000 1.143 239 R CA 1.940 58.197 56.100 0.261 0.000 0.968 239 R CB -0.817 29.607 30.300 0.207 0.000 0.863 239 R HN 0.416 nan 8.270 nan 0.000 0.444 240 D N -0.375 120.094 120.400 0.115 0.000 2.363 240 D HA -0.010 4.629 4.640 -0.001 0.000 0.220 240 D C 1.182 177.504 176.300 0.036 0.000 0.994 240 D CA 0.584 54.620 54.000 0.060 0.000 0.890 240 D CB 0.154 40.993 40.800 0.065 0.000 0.906 240 D HN 0.326 nan 8.370 nan 0.000 0.530 241 L N -0.408 120.857 121.223 0.071 0.000 2.567 241 L HA 0.108 4.448 4.340 -0.001 0.000 0.225 241 L C 0.324 177.225 176.870 0.052 0.000 1.119 241 L CA -0.046 54.828 54.840 0.056 0.000 0.871 241 L CB 0.095 42.210 42.059 0.093 0.000 1.036 241 L HN -0.055 nan 8.230 nan 0.000 0.459 242 L N -0.286 120.939 121.223 0.003 0.000 2.416 242 L HA 0.402 4.741 4.340 -0.001 0.000 0.262 242 L C -1.998 174.774 176.870 -0.164 0.000 1.093 242 L CA -1.758 53.004 54.840 -0.130 0.000 0.801 242 L CB -0.188 41.734 42.059 -0.228 0.000 1.191 242 L HN -0.269 nan 8.230 nan 0.000 0.459 243 P HA 0.026 nan 4.420 nan 0.000 0.267 243 P C -0.145 177.067 177.300 -0.146 0.000 1.200 243 P CA 0.095 63.089 63.100 -0.177 0.000 0.772 243 P CB 0.534 32.105 31.700 -0.216 0.000 0.855 244 A N 2.437 125.210 122.820 -0.078 0.000 1.978 244 A HA -0.085 4.235 4.320 -0.001 0.000 0.220 244 A C 0.945 178.497 177.584 -0.052 0.000 1.170 244 A CA 1.824 53.829 52.037 -0.053 0.000 0.636 244 A CB -0.905 18.078 19.000 -0.028 0.000 0.810 244 A HN 0.642 nan 8.150 nan 0.000 0.448 245 S N -1.927 113.743 115.700 -0.049 0.000 2.536 245 S HA 0.694 5.163 4.470 -0.001 0.000 0.298 245 S C -0.177 174.403 174.600 -0.033 0.000 1.083 245 S CA -0.712 57.471 58.200 -0.029 0.000 0.995 245 S CB 1.568 64.769 63.200 0.002 0.000 1.058 245 S HN 0.193 nan 8.310 nan 0.000 0.488 246 L N 1.922 123.148 121.223 0.005 0.000 2.910 246 L HA 0.370 4.709 4.340 -0.001 0.000 0.252 246 L C 1.980 179.023 176.870 0.288 0.000 1.195 246 L CA -0.201 54.697 54.840 0.097 0.000 1.003 246 L CB -0.239 41.831 42.059 0.018 0.000 1.328 246 L HN 0.977 nan 8.230 nan 0.000 0.540 247 G N -0.316 108.585 108.800 0.168 0.000 2.448 247 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.218 247 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.218 247 G C 0.675 175.615 174.900 0.067 0.000 1.135 247 G CA 0.274 45.451 45.100 0.129 0.000 0.784 247 G HN 0.282 nan 8.290 nan 0.000 0.543 248 S N 0.252 116.011 115.700 0.098 0.000 2.520 248 S HA 0.613 5.083 4.470 -0.001 0.000 0.324 248 S C -1.107 173.495 174.600 0.003 0.000 1.069 248 S CA -0.687 57.480 58.200 -0.056 0.000 1.121 248 S CB 0.579 63.752 63.200 -0.046 0.000 0.971 248 S HN 0.468 nan 8.310 nan 0.000 0.463 249 Y N 0.382 120.559 120.300 -0.206 0.000 2.625 249 Y HA 0.781 5.331 4.550 -0.001 0.000 0.338 249 Y C -1.730 173.935 175.900 -0.391 0.000 1.123 249 Y CA -1.734 56.166 58.100 -0.333 0.000 1.046 249 Y CB 0.581 38.767 38.460 -0.457 0.000 1.299 249 Y HN 0.360 nan 8.280 nan 0.000 0.464 250 Y N 0.879 121.246 120.300 0.111 0.000 2.487 250 Y HA 0.747 5.297 4.550 -0.000 0.000 0.337 250 Y C -0.070 175.925 175.900 0.159 0.000 1.076 250 Y CA -1.257 56.906 58.100 0.104 0.000 1.115 250 Y CB 1.628 40.134 38.460 0.077 0.000 1.235 250 Y HN 0.407 nan 8.280 nan 0.000 0.468 251 R N 2.368 123.080 120.500 0.354 0.000 2.561 251 R HA 0.446 4.786 4.340 -0.001 0.000 0.297 251 R C -1.648 174.841 176.300 0.315 0.000 0.969 251 R CA -0.933 55.303 56.100 0.228 0.000 0.879 251 R CB 1.951 32.314 30.300 0.105 0.000 1.178 251 R HN 0.902 nan 8.270 nan 0.000 0.445 252 Y N -2.287 118.073 120.300 0.101 0.000 2.656 252 Y HA 0.470 5.020 4.550 -0.000 0.000 0.334 252 Y C -1.045 174.930 175.900 0.124 0.000 1.179 252 Y CA -0.960 57.192 58.100 0.087 0.000 1.050 252 Y CB 1.769 40.261 38.460 0.053 0.000 1.308 252 Y HN 0.368 nan 8.280 nan 0.000 0.456 253 T N 1.448 116.005 114.554 0.005 0.000 2.767 253 T HA 0.726 5.076 4.350 -0.001 0.000 0.284 253 T C -0.046 174.661 174.700 0.011 0.000 0.973 253 T CA 0.467 62.526 62.100 -0.068 0.000 0.996 253 T CB 0.282 69.136 68.868 -0.023 0.000 0.927 253 T HN 1.216 nan 8.240 nan 0.000 0.456 254 G N 2.611 111.445 108.800 0.057 0.000 3.039 254 G HA2 0.686 4.646 3.960 -0.001 0.000 0.202 254 G HA3 0.686 4.646 3.960 -0.001 0.000 0.202 254 G C -0.754 174.333 174.900 0.311 0.000 1.151 254 G CA -0.096 45.176 45.100 0.288 0.000 0.836 254 G HN 1.035 nan 8.290 nan 0.000 0.598 255 S N -1.265 114.700 115.700 0.441 0.000 2.667 255 S HA 0.724 5.194 4.470 -0.001 0.000 0.292 255 S C -0.367 174.492 174.600 0.430 0.000 1.126 255 S CA -0.742 57.654 58.200 0.326 0.000 0.881 255 S CB 1.206 64.550 63.200 0.240 0.000 1.132 255 S HN 0.632 nan 8.310 nan 0.000 0.492 256 L N 1.548 122.925 121.223 0.258 0.000 2.506 256 L HA 0.188 4.527 4.340 -0.001 0.000 0.281 256 L C 1.748 178.779 176.870 0.269 0.000 1.228 256 L CA 0.192 55.188 54.840 0.260 0.000 0.850 256 L CB 0.364 42.461 42.059 0.064 0.000 1.110 256 L HN 1.091 nan 8.230 nan 0.000 0.496 257 T N -3.401 111.344 114.554 0.319 0.000 3.122 257 T HA 0.085 4.434 4.350 -0.001 0.000 0.250 257 T C 0.506 175.313 174.700 0.178 0.000 1.067 257 T CA 0.110 62.366 62.100 0.260 0.000 0.966 257 T CB -0.266 68.742 68.868 0.234 0.000 1.002 257 T HN 0.741 nan 8.240 nan 0.000 0.542 258 T N -1.030 113.464 114.554 -0.099 0.000 2.916 258 T HA 0.648 4.998 4.350 -0.001 0.000 0.292 258 T C -3.379 170.819 174.700 -0.836 0.000 1.055 258 T CA -2.499 59.144 62.100 -0.761 0.000 1.009 258 T CB 1.655 70.072 68.868 -0.753 0.000 1.118 258 T HN -0.229 nan 8.240 nan 0.000 0.497 259 P HA 0.135 nan 4.420 nan 0.000 0.264 259 P C -1.766 175.218 177.300 -0.527 0.000 1.183 259 P CA -0.910 61.659 63.100 -0.885 0.000 0.763 259 P CB 0.043 31.036 31.700 -1.180 0.000 0.807 260 P HA 0.094 nan 4.420 nan 0.000 0.257 260 P C -0.526 176.694 177.300 -0.132 0.000 1.325 260 P CA -0.019 62.961 63.100 -0.200 0.000 0.850 260 P CB -0.461 31.166 31.700 -0.122 0.000 1.324 261 c N -0.959 117.560 118.600 -0.133 0.000 4.432 261 c HA -0.125 4.445 4.570 -0.001 0.000 0.294 261 c C 0.830 174.935 174.090 0.024 0.000 1.398 261 c CA 0.368 56.688 56.329 -0.014 0.000 1.988 261 c CB -3.496 39.040 42.510 0.043 0.000 1.251 261 c HN 0.355 nan 8.230 nan 0.000 0.791 262 S N 0.728 116.425 115.700 -0.005 0.000 2.549 262 S HA 0.142 4.612 4.470 -0.001 0.000 0.286 262 S C 0.489 175.120 174.600 0.051 0.000 1.314 262 S CA 0.113 58.316 58.200 0.004 0.000 1.062 262 S CB 0.538 63.716 63.200 -0.038 0.000 0.865 262 S HN 0.579 nan 8.310 nan 0.000 0.498 263 E N 2.154 122.393 120.200 0.065 0.000 2.028 263 E HA 0.172 4.522 4.350 -0.001 0.000 0.275 263 E C 0.493 177.147 176.600 0.090 0.000 1.171 263 E CA 0.028 56.495 56.400 0.112 0.000 1.186 263 E CB -0.352 29.428 29.700 0.134 0.000 1.256 263 E HN 0.675 nan 8.360 nan 0.000 0.474 264 I N -2.552 118.054 120.570 0.060 0.000 4.026 264 I HA 0.236 4.405 4.170 -0.001 0.000 0.324 264 I C -0.431 175.682 176.117 -0.006 0.000 1.474 264 I CA -0.440 60.879 61.300 0.031 0.000 1.107 264 I CB 0.815 38.815 38.000 0.000 0.000 1.345 264 I HN -0.133 nan 8.210 nan 0.000 0.531 265 V N 2.426 122.323 119.914 -0.027 0.000 2.398 265 V HA 0.412 4.532 4.120 -0.001 0.000 0.286 265 V C -0.024 175.904 176.094 -0.277 0.000 1.026 265 V CA -0.307 61.876 62.300 -0.195 0.000 0.868 265 V CB 1.619 33.253 31.823 -0.315 0.000 0.982 265 V HN 0.177 nan 8.190 nan 0.000 0.443 266 E N 3.733 123.718 120.200 -0.358 0.000 2.081 266 E HA 0.223 4.572 4.350 -0.001 0.000 0.281 266 E C -1.061 175.247 176.600 -0.487 0.000 0.986 266 E CA -0.141 56.044 56.400 -0.357 0.000 0.796 266 E CB 1.139 30.640 29.700 -0.331 0.000 1.085 266 E HN 0.595 nan 8.360 nan 0.000 0.398 267 W N 3.224 124.257 121.300 -0.445 0.000 2.365 267 W HA 0.380 5.040 4.660 -0.000 0.000 0.316 267 W C 0.397 176.689 176.519 -0.378 0.000 1.164 267 W CA -0.390 56.695 57.345 -0.434 0.000 1.204 267 W CB 0.775 29.874 29.460 -0.602 0.000 1.213 267 W HN 0.318 nan 8.180 nan 0.000 0.539 268 I N 4.054 124.536 120.570 -0.147 0.000 2.382 268 I HA 0.253 4.423 4.170 -0.001 0.000 0.286 268 I C -0.714 175.194 176.117 -0.349 0.000 1.002 268 I CA -0.963 60.125 61.300 -0.353 0.000 1.135 268 I CB 1.013 38.598 38.000 -0.693 0.000 1.288 268 I HN -0.064 nan 8.210 nan 0.000 0.448 269 V N 7.067 126.838 119.914 -0.240 0.000 2.334 269 V HA 0.347 4.467 4.120 -0.001 0.000 0.281 269 V C -0.200 175.771 176.094 -0.206 0.000 1.016 269 V CA -0.547 61.610 62.300 -0.238 0.000 0.832 269 V CB 0.895 32.661 31.823 -0.094 0.000 0.999 269 V HN 0.353 nan 8.190 nan 0.000 0.439 270 F N 4.074 123.964 119.950 -0.100 0.000 2.443 270 F HA 0.403 4.929 4.527 -0.001 0.000 0.353 270 F C 1.571 177.399 175.800 0.046 0.000 1.101 270 F CA -0.236 57.751 58.000 -0.023 0.000 1.226 270 F CB 0.913 39.873 39.000 -0.067 0.000 1.140 270 F HN 0.408 nan 8.300 nan 0.000 0.557 271 R N 0.686 121.335 120.500 0.249 0.000 2.127 271 R HA 0.052 4.391 4.340 -0.001 0.000 0.217 271 R C 0.712 177.138 176.300 0.211 0.000 1.074 271 R CA 0.253 56.491 56.100 0.231 0.000 0.991 271 R CB 0.065 30.402 30.300 0.062 0.000 0.895 271 R HN 0.447 nan 8.270 nan 0.000 0.450 272 R N 2.510 123.113 120.500 0.172 0.000 2.265 272 R HA 0.177 4.517 4.340 -0.001 0.000 0.314 272 R C -2.440 173.916 176.300 0.092 0.000 1.053 272 R CA -1.832 54.336 56.100 0.112 0.000 0.931 272 R CB 0.751 31.092 30.300 0.069 0.000 1.024 272 R HN -0.119 nan 8.270 nan 0.000 0.457 273 P HA 0.133 nan 4.420 nan 0.000 0.278 273 P C -1.000 176.342 177.300 0.070 0.000 1.266 273 P CA -0.533 62.612 63.100 0.075 0.000 0.807 273 P CB 0.963 32.707 31.700 0.073 0.000 1.094 274 V N 2.564 122.536 119.914 0.096 0.000 2.427 274 V HA 0.307 4.426 4.120 -0.001 0.000 0.286 274 V C -2.063 173.981 176.094 -0.084 0.000 1.034 274 V CA -1.925 60.356 62.300 -0.033 0.000 0.893 274 V CB 0.978 32.726 31.823 -0.124 0.000 0.982 274 V HN 0.569 nan 8.190 nan 0.000 0.452 275 P HA 0.389 nan 4.420 nan 0.000 0.271 275 P C -0.645 176.552 177.300 -0.171 0.000 1.218 275 P CA 0.039 63.087 63.100 -0.087 0.000 0.780 275 P CB 1.128 32.791 31.700 -0.062 0.000 0.901 276 I N 0.767 121.276 120.570 -0.102 0.000 2.752 276 I HA 0.303 4.473 4.170 -0.001 0.000 0.295 276 I C -0.371 175.705 176.117 -0.069 0.000 1.219 276 I CA -0.707 60.537 61.300 -0.092 0.000 1.030 276 I CB 2.134 40.118 38.000 -0.027 0.000 1.259 276 I HN 0.389 nan 8.210 nan 0.000 0.423 277 S N 4.630 120.306 115.700 -0.040 0.000 2.672 277 S HA 0.327 4.797 4.470 -0.001 0.000 0.276 277 S C 0.742 175.349 174.600 0.011 0.000 1.207 277 S CA -0.295 57.887 58.200 -0.029 0.000 1.002 277 S CB 0.976 64.210 63.200 0.057 0.000 0.998 277 S HN 0.613 nan 8.310 nan 0.000 0.542 278 Y N 0.379 120.744 120.300 0.108 0.000 2.207 278 Y HA -0.130 4.420 4.550 -0.000 0.000 0.287 278 Y C 2.727 178.702 175.900 0.125 0.000 1.156 278 Y CA 2.264 60.439 58.100 0.126 0.000 1.182 278 Y CB -1.098 37.440 38.460 0.129 0.000 0.979 278 Y HN 0.968 nan 8.280 nan 0.000 0.521 279 H N -0.065 119.117 119.070 0.188 0.000 2.353 279 H HA -0.142 4.414 4.556 -0.001 0.000 0.300 279 H C 1.968 177.319 175.328 0.038 0.000 1.090 279 H CA 2.149 58.256 56.048 0.099 0.000 1.327 279 H CB -0.075 29.726 29.762 0.065 0.000 1.383 279 H HN 0.381 nan 8.280 nan 0.000 0.508 280 Q N -0.264 119.508 119.800 -0.047 0.000 2.119 280 Q HA -0.084 4.256 4.340 -0.001 0.000 0.201 280 Q C 2.500 178.415 176.000 -0.141 0.000 0.972 280 Q CA 1.306 57.021 55.803 -0.146 0.000 0.847 280 Q CB 0.004 28.709 28.738 -0.056 0.000 0.903 280 Q HN 0.469 nan 8.270 nan 0.000 0.433 281 L N 0.934 122.133 121.223 -0.041 0.000 2.127 281 L HA -0.213 4.126 4.340 -0.001 0.000 0.211 281 L C 2.208 178.844 176.870 -0.389 0.000 1.089 281 L CA 0.735 55.505 54.840 -0.116 0.000 0.757 281 L CB -0.363 41.662 42.059 -0.058 0.000 0.899 281 L HN 0.219 nan 8.230 nan 0.000 0.434 282 E N 0.190 120.278 120.200 -0.186 0.000 2.171 282 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 282 E C 2.257 178.718 176.600 -0.231 0.000 0.997 282 E CA 1.441 57.777 56.400 -0.106 0.000 0.810 282 E CB -0.203 29.458 29.700 -0.065 0.000 0.738 282 E HN 0.535 nan 8.360 nan 0.000 0.467 283 A N 0.204 122.807 122.820 -0.362 0.000 1.969 283 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 283 A C 1.985 179.216 177.584 -0.588 0.000 1.169 283 A CA 0.868 52.638 52.037 -0.446 0.000 0.635 283 A CB -0.696 17.983 19.000 -0.535 0.000 0.810 283 A HN 0.154 nan 8.150 nan 0.000 0.445 284 F N -1.524 118.004 119.950 -0.704 0.000 2.186 284 F HA -0.131 4.395 4.527 -0.001 0.000 0.299 284 F C 1.793 177.173 175.800 -0.699 0.000 1.090 284 F CA 1.195 58.544 58.000 -1.086 0.000 1.307 284 F CB -0.512 37.594 39.000 -1.490 0.000 1.019 284 F HN 0.292 nan 8.300 nan 0.000 0.489 285 Y N -1.178 119.041 120.300 -0.135 0.000 2.578 285 Y HA 0.053 4.602 4.550 -0.000 0.000 0.297 285 Y C 2.008 177.887 175.900 -0.034 0.000 1.176 285 Y CA -0.147 57.930 58.100 -0.038 0.000 1.315 285 Y CB -1.088 37.323 38.460 -0.081 0.000 1.031 285 Y HN -0.086 nan 8.280 nan 0.000 0.524 286 S N -0.332 115.433 115.700 0.108 0.000 2.557 286 S HA 0.195 4.665 4.470 -0.001 0.000 0.223 286 S C 0.515 175.257 174.600 0.236 0.000 0.969 286 S CA -0.067 58.256 58.200 0.205 0.000 0.927 286 S CB 0.079 63.303 63.200 0.039 0.000 0.806 286 S HN 0.038 nan 8.310 nan 0.000 0.489 287 I N 2.782 123.501 120.570 0.248 0.000 2.474 287 I HA 0.278 4.447 4.170 -0.001 0.000 0.287 287 I C -0.154 176.268 176.117 0.508 0.000 1.048 287 I CA -0.388 61.038 61.300 0.211 0.000 1.383 287 I CB -0.095 38.063 38.000 0.263 0.000 1.412 287 I HN 0.031 nan 8.210 nan 0.000 0.531 288 F N 3.201 123.200 119.950 0.082 0.000 2.403 288 F HA 0.546 5.072 4.527 -0.000 0.000 0.326 288 F C 0.841 176.680 175.800 0.065 0.000 1.081 288 F CA -1.103 56.906 58.000 0.016 0.000 1.041 288 F CB 1.318 40.251 39.000 -0.112 0.000 1.234 288 F HN 0.324 nan 8.300 nan 0.000 0.503 289 T N -0.220 114.448 114.554 0.191 0.000 2.906 289 T HA 0.628 4.977 4.350 -0.001 0.000 0.295 289 T C -1.053 173.577 174.700 -0.118 0.000 1.075 289 T CA -0.543 61.548 62.100 -0.014 0.000 1.005 289 T CB 1.425 70.283 68.868 -0.017 0.000 1.136 289 T HN 0.768 nan 8.240 nan 0.000 0.498 290 T N 0.958 115.302 114.554 -0.349 0.000 2.833 290 T HA 0.627 4.976 4.350 -0.001 0.000 0.297 290 T C -0.537 174.058 174.700 -0.175 0.000 1.015 290 T CA -0.795 61.190 62.100 -0.191 0.000 0.963 290 T CB 1.201 70.045 68.868 -0.040 0.000 0.955 290 T HN 0.695 nan 8.240 nan 0.000 0.449 291 E N 3.282 123.426 120.200 -0.092 0.000 2.281 291 E HA 0.450 4.800 4.350 -0.001 0.000 0.262 291 E C -0.646 175.923 176.600 -0.053 0.000 0.933 291 E CA -0.408 55.965 56.400 -0.045 0.000 0.809 291 E CB 1.482 31.177 29.700 -0.009 0.000 1.242 291 E HN 0.852 nan 8.360 nan 0.000 0.418 298 S N 0.013 115.685 115.700 -0.047 0.000 2.570 298 S HA 0.658 5.127 4.470 -0.001 0.000 0.286 298 S C -0.448 174.113 174.600 -0.065 0.000 1.099 298 S CA -0.774 57.396 58.200 -0.049 0.000 0.913 298 S CB 1.899 65.073 63.200 -0.042 0.000 1.085 298 S HN 0.125 nan 8.310 nan 0.000 0.480 299 V N 2.890 122.748 119.914 -0.092 0.000 2.465 299 V HA 0.584 4.704 4.120 -0.001 0.000 0.279 299 V C -0.168 175.798 176.094 -0.212 0.000 1.045 299 V CA -0.249 61.964 62.300 -0.146 0.000 0.938 299 V CB 1.013 32.724 31.823 -0.186 0.000 0.986 299 V HN 0.917 nan 8.190 nan 0.000 0.467 300 E N 2.070 122.152 120.200 -0.196 0.000 2.416 300 E HA 0.427 4.777 4.350 -0.001 0.000 0.273 300 E C -1.458 175.045 176.600 -0.161 0.000 0.935 300 E CA -0.854 55.447 56.400 -0.166 0.000 0.784 300 E CB 1.982 31.671 29.700 -0.019 0.000 1.301 300 E HN 0.496 nan 8.360 nan 0.000 0.454 301 Y N 0.584 120.872 120.300 -0.020 0.000 2.425 301 Y HA 0.066 4.615 4.550 -0.001 0.000 0.331 301 Y C 0.701 176.705 175.900 0.173 0.000 1.157 301 Y CA -0.271 57.905 58.100 0.126 0.000 1.372 301 Y CB 0.341 38.873 38.460 0.119 0.000 1.253 301 Y HN 0.225 nan 8.280 nan 0.000 0.536 302 L N 6.282 127.779 121.223 0.456 0.000 2.325 302 L HA 0.360 4.700 4.340 -0.001 0.000 0.284 302 L C -0.707 176.414 176.870 0.418 0.000 1.089 302 L CA -0.146 54.910 54.840 0.360 0.000 0.836 302 L CB -0.642 41.676 42.059 0.431 0.000 1.184 302 L HN 0.528 nan 8.230 nan 0.000 0.444 303 R N 3.769 124.371 120.500 0.170 0.000 2.707 303 R HA 0.369 4.709 4.340 -0.001 0.000 0.272 303 R C -0.374 175.878 176.300 -0.078 0.000 1.011 303 R CA -0.924 55.265 56.100 0.148 0.000 0.893 303 R CB 1.247 31.672 30.300 0.209 0.000 1.233 303 R HN 0.601 nan 8.270 nan 0.000 0.464 304 N N 1.762 120.426 118.700 -0.060 0.000 2.727 304 N HA -0.183 4.557 4.740 -0.001 0.000 0.249 304 N C -0.368 174.726 175.510 -0.693 0.000 1.048 304 N CA 0.911 53.850 53.050 -0.186 0.000 0.714 304 N CB -1.021 37.367 38.487 -0.164 0.000 0.959 304 N HN 0.666 nan 8.380 nan 0.000 0.544 305 N N 0.408 118.709 118.700 -0.665 0.000 3.303 305 N HA 0.133 4.872 4.740 -0.001 0.000 0.304 305 N C -0.399 174.539 175.510 -0.953 0.000 1.302 305 N CA -0.288 52.090 53.050 -1.121 0.000 1.213 305 N CB -0.909 37.083 38.487 -0.825 0.000 1.481 305 N HN 0.385 nan 8.380 nan 0.000 0.546 306 F N -1.874 117.646 119.950 -0.717 0.000 2.576 306 F HA 0.580 5.107 4.527 -0.001 0.000 0.313 306 F C 0.185 175.969 175.800 -0.028 0.000 1.078 306 F CA -1.571 56.268 58.000 -0.270 0.000 0.921 306 F CB 1.432 40.346 39.000 -0.144 0.000 1.232 306 F HN -0.118 nan 8.300 nan 0.000 0.459 307 R N 2.539 123.237 120.500 0.330 0.000 2.390 307 R HA 0.446 4.785 4.340 -0.001 0.000 0.291 307 R C -2.585 173.796 176.300 0.135 0.000 1.070 307 R CA -1.553 54.690 56.100 0.237 0.000 1.014 307 R CB 0.799 31.232 30.300 0.222 0.000 1.007 307 R HN 0.425 nan 8.270 nan 0.000 0.466 308 P HA -0.091 nan 4.420 nan 0.000 0.266 308 P C -0.839 176.434 177.300 -0.044 0.000 1.193 308 P CA 0.350 63.453 63.100 0.005 0.000 0.770 308 P CB 0.500 32.147 31.700 -0.089 0.000 0.836 309 Q N 1.308 121.076 119.800 -0.052 0.000 2.417 309 Q HA 0.170 4.509 4.340 -0.001 0.000 0.241 309 Q C 0.112 176.063 176.000 -0.082 0.000 1.008 309 Q CA -0.100 55.648 55.803 -0.092 0.000 0.901 309 Q CB 0.446 29.121 28.738 -0.105 0.000 1.259 309 Q HN 0.397 nan 8.270 nan 0.000 0.489 310 Q N -0.120 119.631 119.800 -0.081 0.000 2.399 310 Q HA 0.563 4.903 4.340 -0.001 0.000 0.276 310 Q C -1.097 174.876 176.000 -0.045 0.000 1.098 310 Q CA -0.772 55.001 55.803 -0.050 0.000 0.827 310 Q CB 1.899 30.627 28.738 -0.017 0.000 1.386 310 Q HN 0.725 nan 8.270 nan 0.000 0.443 311 A N 1.621 124.428 122.820 -0.022 0.000 2.462 311 A HA 0.171 4.490 4.320 -0.001 0.000 0.243 311 A C 1.083 178.667 177.584 0.000 0.000 1.076 311 A CA -0.126 51.902 52.037 -0.014 0.000 0.773 311 A CB 0.037 19.036 19.000 -0.002 0.000 1.010 311 A HN 0.849 nan 8.150 nan 0.000 0.493 312 L N 1.599 122.811 121.223 -0.018 0.000 2.093 312 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 312 L C 1.402 178.297 176.870 0.041 0.000 1.085 312 L CA 1.611 56.443 54.840 -0.014 0.000 0.755 312 L CB -0.730 41.303 42.059 -0.043 0.000 0.904 312 L HN 1.088 nan 8.230 nan 0.000 0.435 313 N N -0.403 118.321 118.700 0.040 0.000 1.241 313 N HA -0.348 4.391 4.740 -0.001 0.000 0.135 313 N C 0.586 176.133 175.510 0.062 0.000 0.723 313 N CA 1.751 54.838 53.050 0.062 0.000 0.950 313 N CB -1.038 37.513 38.487 0.105 0.000 1.215 313 N HN 0.454 nan 8.380 nan 0.000 0.520 314 D N 1.657 122.124 120.400 0.113 0.000 2.349 314 D HA -0.003 4.637 4.640 -0.001 0.000 0.224 314 D C 0.083 176.414 176.300 0.053 0.000 1.029 314 D CA 0.717 54.770 54.000 0.089 0.000 0.879 314 D CB -0.098 40.780 40.800 0.129 0.000 0.906 314 D HN 0.349 nan 8.370 nan 0.000 0.528 315 R N 0.348 120.860 120.500 0.020 0.000 2.531 315 R HA 0.427 4.767 4.340 -0.001 0.000 0.273 315 R C 0.061 176.356 176.300 -0.008 0.000 1.070 315 R CA -0.647 55.434 56.100 -0.031 0.000 1.112 315 R CB 1.911 32.164 30.300 -0.079 0.000 1.049 315 R HN 0.039 nan 8.270 nan 0.000 0.508 316 V N -0.575 119.345 119.914 0.009 0.000 2.680 316 V HA 0.536 4.656 4.120 -0.001 0.000 0.309 316 V C -0.293 175.834 176.094 0.054 0.000 1.052 316 V CA -0.885 61.425 62.300 0.016 0.000 0.908 316 V CB 2.068 33.899 31.823 0.014 0.000 1.001 316 V HN 0.397 nan 8.190 nan 0.000 0.431 317 V N 4.319 124.254 119.914 0.035 0.000 2.509 317 V HA 0.520 4.640 4.120 -0.001 0.000 0.284 317 V C 0.602 176.773 176.094 0.129 0.000 1.047 317 V CA 0.143 62.489 62.300 0.076 0.000 0.952 317 V CB 1.401 33.187 31.823 -0.061 0.000 0.988 317 V HN 1.088 nan 8.190 nan 0.000 0.469 318 S N 3.965 119.792 115.700 0.212 0.000 2.593 318 S HA 0.582 5.052 4.470 -0.001 0.000 0.297 318 S C -0.443 174.326 174.600 0.283 0.000 1.112 318 S CA -0.935 57.396 58.200 0.217 0.000 1.043 318 S CB 1.419 64.776 63.200 0.261 0.000 1.054 318 S HN 0.664 nan 8.310 nan 0.000 0.516 319 K N 1.491 121.999 120.400 0.180 0.000 2.164 319 K HA 0.761 5.081 4.320 -0.001 0.000 0.258 319 K C -0.278 176.295 176.600 -0.046 0.000 0.951 319 K CA -0.415 55.914 56.287 0.070 0.000 0.844 319 K CB 1.497 34.019 32.500 0.036 0.000 1.099 319 K HN 0.697 nan 8.250 nan 0.000 0.435 320 S N 0.000 115.517 115.700 -0.306 0.000 2.498 320 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 320 S CA 0.000 57.911 58.200 -0.482 0.000 1.107 320 S CB 0.000 63.064 63.200 -0.226 0.000 0.593 320 S HN 0.000 nan 8.310 nan 0.000 0.517