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 3chg_1_A DATA FIRST_RESID 15 DATA SEQUENCE NKTIIGIDPG SGIMSLTDKA MKDYDLNDWT LISASSAAMT ATLKKSYDRK DATA SEQUENCE KPIIITGWTP HWMFSRYKLK YLDDPKQSYG SAEEIHTITR KGFSKEQPNA DATA SEQUENCE AKLLSQFKWT QDEMGEIMIK VEEGEKPAKV AAEYVNKHKD QIAEWTKGVQ DATA SEQUENCE KVKGDKINLA YVAWDSEIAS TNVIGKVLED LGYEVTLTQV EAGPMWTAIA DATA SEQUENCE TGSADASLSA WLPNTHKAYA AKYKGKYDDI GTSMTGVKMG LVVPQYMKNV DATA SEQUENCE NSIEDLKK 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.424 175.510 -0.143 0.000 1.280 15 N CA 0.000 52.988 53.050 -0.104 0.000 0.885 15 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 16 K N -0.049 120.197 120.400 -0.256 0.000 2.376 16 K HA 0.755 5.075 4.320 0.000 0.000 0.257 16 K C -1.151 175.399 176.600 -0.084 0.000 0.939 16 K CA -0.455 55.570 56.287 -0.438 0.000 0.809 16 K CB 1.933 33.673 32.500 -1.267 0.000 1.121 16 K HN 0.628 nan 8.250 nan 0.000 0.425 17 T N 1.837 116.546 114.554 0.258 0.000 2.830 17 T HA 0.407 4.757 4.350 0.000 0.000 0.322 17 T C -1.651 173.231 174.700 0.304 0.000 1.501 17 T CA -0.721 61.528 62.100 0.250 0.000 1.036 17 T CB 1.419 70.356 68.868 0.115 0.000 1.379 17 T HN 0.632 nan 8.240 nan 0.000 0.493 18 I N 2.655 123.343 120.570 0.197 0.000 2.529 18 I HA 0.548 4.718 4.170 0.000 0.000 0.284 18 I C -1.465 174.695 176.117 0.071 0.000 1.088 18 I CA -1.129 60.236 61.300 0.109 0.000 1.062 18 I CB 0.622 38.664 38.000 0.069 0.000 1.218 18 I HN 0.619 nan 8.210 nan 0.000 0.442 19 I N 7.419 128.014 120.570 0.043 0.000 2.519 19 I HA 0.659 4.829 4.170 0.000 0.000 0.287 19 I C 0.898 177.033 176.117 0.030 0.000 1.047 19 I CA 0.119 61.440 61.300 0.035 0.000 1.381 19 I CB 1.113 39.124 38.000 0.018 0.000 1.417 19 I HN 0.653 nan 8.210 nan 0.000 0.540 20 G N 4.798 113.629 108.800 0.052 0.000 3.058 20 G HA2 0.781 4.742 3.960 0.000 0.000 0.282 20 G HA3 0.781 4.742 3.960 0.000 0.000 0.282 20 G C -0.670 174.294 174.900 0.106 0.000 1.248 20 G CA -0.701 44.442 45.100 0.072 0.000 0.822 20 G HN 0.716 nan 8.290 nan 0.000 0.579 21 I N -2.469 118.183 120.570 0.137 0.000 3.730 21 I HA 0.534 4.704 4.170 0.000 0.000 0.273 21 I C -0.519 175.695 176.117 0.162 0.000 1.166 21 I CA -1.085 60.327 61.300 0.187 0.000 1.156 21 I CB 1.533 39.697 38.000 0.274 0.000 1.385 21 I HN 0.543 nan 8.210 nan 0.000 0.486 22 D N 1.631 122.152 120.400 0.202 0.000 2.506 22 D HA 0.002 4.642 4.640 0.000 0.000 0.234 22 D C -1.924 174.464 176.300 0.148 0.000 1.143 22 D CA -0.949 53.149 54.000 0.162 0.000 0.871 22 D CB 0.924 41.819 40.800 0.159 0.000 1.190 22 D HN 0.359 nan 8.370 nan 0.000 0.459 23 P HA -0.111 nan 4.420 nan 0.000 0.217 23 P C 1.555 178.934 177.300 0.131 0.000 1.150 23 P CA 1.323 64.483 63.100 0.101 0.000 0.832 23 P CB -0.169 31.577 31.700 0.077 0.000 0.787 24 G N 0.326 109.223 108.800 0.163 0.000 2.509 24 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 24 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 24 G C 0.870 175.978 174.900 0.347 0.000 1.124 24 G CA 0.491 45.735 45.100 0.241 0.000 0.776 24 G HN 0.512 nan 8.290 nan 0.000 0.547 25 S N -0.379 115.507 115.700 0.310 0.000 2.580 25 S HA 0.424 4.894 4.470 0.000 0.000 0.266 25 S C 1.659 176.329 174.600 0.118 0.000 1.354 25 S CA 0.358 58.730 58.200 0.286 0.000 1.008 25 S CB 1.481 64.769 63.200 0.146 0.000 0.898 25 S HN 0.224 nan 8.310 nan 0.000 0.555 26 G N 1.066 109.825 108.800 -0.067 0.000 2.425 26 G HA2 -0.069 3.891 3.960 0.000 0.000 0.213 26 G HA3 -0.069 3.891 3.960 0.000 0.000 0.213 26 G C 1.271 176.085 174.900 -0.144 0.000 1.201 26 G CA 0.534 45.545 45.100 -0.148 0.000 0.799 26 G HN 0.852 nan 8.290 nan 0.000 0.534 27 I N -0.076 120.355 120.570 -0.232 0.000 2.145 27 I HA -0.300 3.870 4.170 0.000 0.000 0.244 27 I C 2.668 178.807 176.117 0.037 0.000 1.075 27 I CA 2.198 63.462 61.300 -0.060 0.000 1.332 27 I CB -0.021 37.910 38.000 -0.116 0.000 1.033 27 I HN 0.246 nan 8.210 nan 0.000 0.410 28 M N 0.348 119.946 119.600 -0.004 0.000 2.082 28 M HA -0.283 4.198 4.480 0.000 0.000 0.258 28 M C 2.547 178.862 176.300 0.024 0.000 1.071 28 M CA 2.454 57.776 55.300 0.037 0.000 1.103 28 M CB -0.862 31.766 32.600 0.047 0.000 1.307 28 M HN 0.319 nan 8.290 nan 0.000 0.409 29 S N -0.334 115.368 115.700 0.002 0.000 2.359 29 S HA -0.117 4.353 4.470 0.000 0.000 0.224 29 S C 1.915 176.482 174.600 -0.056 0.000 1.035 29 S CA 1.416 59.600 58.200 -0.027 0.000 1.018 29 S CB -0.518 62.654 63.200 -0.047 0.000 0.876 29 S HN 0.550 nan 8.310 nan 0.000 0.448 30 L N 0.738 121.926 121.223 -0.059 0.000 2.265 30 L HA -0.093 4.247 4.340 0.000 0.000 0.215 30 L C 2.138 178.880 176.870 -0.214 0.000 1.117 30 L CA 1.219 55.986 54.840 -0.122 0.000 0.782 30 L CB -0.616 41.405 42.059 -0.063 0.000 0.914 30 L HN 0.360 nan 8.230 nan 0.000 0.441 31 T N -1.340 113.171 114.554 -0.072 0.000 3.085 31 T HA -0.097 4.253 4.350 0.000 0.000 0.263 31 T C 1.209 175.874 174.700 -0.059 0.000 1.127 31 T CA 0.531 62.606 62.100 -0.042 0.000 1.103 31 T CB -0.098 68.855 68.868 0.142 0.000 0.921 31 T HN 0.304 nan 8.240 nan 0.000 0.510 32 D N 1.533 121.896 120.400 -0.062 0.000 2.097 32 D HA -0.045 4.595 4.640 0.000 0.000 0.197 32 D C 2.090 178.340 176.300 -0.083 0.000 0.984 32 D CA 0.928 54.899 54.000 -0.049 0.000 0.826 32 D CB -0.157 40.617 40.800 -0.043 0.000 0.973 32 D HN 0.293 nan 8.370 nan 0.000 0.460 33 K N 0.716 121.035 120.400 -0.135 0.000 2.074 33 K HA -0.169 4.151 4.320 0.000 0.000 0.209 33 K C 1.991 178.486 176.600 -0.175 0.000 1.048 33 K CA 1.356 57.547 56.287 -0.160 0.000 0.926 33 K CB -0.061 32.323 32.500 -0.193 0.000 0.713 33 K HN 0.023 nan 8.250 nan 0.000 0.444 34 A N 1.102 123.798 122.820 -0.208 0.000 1.902 34 A HA -0.181 4.139 4.320 0.000 0.000 0.217 34 A C 2.101 179.717 177.584 0.053 0.000 1.181 34 A CA 1.801 53.797 52.037 -0.068 0.000 0.623 34 A CB -0.440 18.500 19.000 -0.100 0.000 0.818 34 A HN 0.343 nan 8.150 nan 0.000 0.443 35 M N -1.243 118.360 119.600 0.005 0.000 2.296 35 M HA -0.118 4.362 4.480 0.000 0.000 0.265 35 M C 2.044 178.362 176.300 0.030 0.000 1.064 35 M CA 1.523 56.846 55.300 0.038 0.000 1.109 35 M CB -0.264 32.362 32.600 0.043 0.000 1.396 35 M HN 0.305 nan 8.290 nan 0.000 0.430 36 K N 0.142 120.528 120.400 -0.023 0.000 2.076 36 K HA -0.079 4.241 4.320 0.000 0.000 0.204 36 K C 1.461 178.009 176.600 -0.087 0.000 1.051 36 K CA 0.933 57.195 56.287 -0.043 0.000 0.949 36 K CB 0.085 32.548 32.500 -0.062 0.000 0.726 36 K HN 0.163 nan 8.250 nan 0.000 0.443 37 D N -0.581 119.716 120.400 -0.171 0.000 2.224 37 D HA -0.086 4.554 4.640 0.000 0.000 0.205 37 D C 0.670 176.719 176.300 -0.418 0.000 0.965 37 D CA 1.198 54.988 54.000 -0.351 0.000 0.852 37 D CB 0.246 40.714 40.800 -0.552 0.000 0.947 37 D HN 0.291 nan 8.370 nan 0.000 0.494 38 Y N 0.300 120.581 120.300 -0.033 0.000 2.612 38 Y HA 0.116 4.666 4.550 0.000 0.000 0.250 38 Y C -0.051 175.851 175.900 0.003 0.000 1.175 38 Y CA -0.527 57.561 58.100 -0.020 0.000 1.205 38 Y CB 0.552 38.991 38.460 -0.036 0.000 1.201 38 Y HN -0.231 nan 8.280 nan 0.000 0.532 39 D N 0.326 120.797 120.400 0.118 0.000 2.870 39 D HA -0.217 4.423 4.640 0.000 0.000 0.228 39 D C 0.174 176.579 176.300 0.176 0.000 1.147 39 D CA 0.585 54.654 54.000 0.116 0.000 0.757 39 D CB -1.248 39.614 40.800 0.102 0.000 1.091 39 D HN 0.441 nan 8.370 nan 0.000 0.429 40 L N 0.561 121.886 121.223 0.170 0.000 2.930 40 L HA 0.042 4.382 4.340 0.000 0.000 0.250 40 L C 1.504 178.609 176.870 0.392 0.000 1.320 40 L CA 0.093 55.084 54.840 0.252 0.000 1.163 40 L CB -0.364 41.655 42.059 -0.066 0.000 1.542 40 L HN 0.032 nan 8.230 nan 0.000 0.428 41 N N 0.732 119.595 118.700 0.270 0.000 2.314 41 N HA -0.039 4.701 4.740 0.000 0.000 0.200 41 N C 0.625 176.214 175.510 0.133 0.000 1.135 41 N CA 0.362 53.514 53.050 0.170 0.000 0.835 41 N CB 0.430 38.975 38.487 0.097 0.000 0.989 41 N HN 0.526 nan 8.380 nan 0.000 0.478 42 D N -1.698 118.792 120.400 0.149 0.000 2.513 42 D HA -0.004 4.636 4.640 0.000 0.000 0.222 42 D C -0.103 176.094 176.300 -0.171 0.000 1.210 42 D CA -0.422 53.553 54.000 -0.041 0.000 0.825 42 D CB -0.360 40.363 40.800 -0.128 0.000 1.037 42 D HN -0.034 nan 8.370 nan 0.000 0.506 43 W N 1.381 122.690 121.300 0.014 0.000 2.436 43 W HA 0.489 5.149 4.660 -0.000 0.000 0.347 43 W C 0.242 176.769 176.519 0.014 0.000 1.136 43 W CA -0.374 56.980 57.345 0.015 0.000 1.286 43 W CB 1.276 30.748 29.460 0.020 0.000 1.253 43 W HN -0.328 nan 8.180 nan 0.000 0.617 44 T N 2.626 117.323 114.554 0.237 0.000 2.807 44 T HA 0.468 4.818 4.350 0.000 0.000 0.279 44 T C -1.308 173.478 174.700 0.142 0.000 0.993 44 T CA -0.705 61.479 62.100 0.140 0.000 0.970 44 T CB 1.335 70.249 68.868 0.077 0.000 0.950 44 T HN 0.234 nan 8.240 nan 0.000 0.441 45 L N 4.910 126.197 121.223 0.107 0.000 2.272 45 L HA 0.463 4.803 4.340 0.000 0.000 0.284 45 L C -0.853 176.059 176.870 0.071 0.000 1.045 45 L CA -0.667 54.227 54.840 0.089 0.000 0.842 45 L CB 0.002 42.107 42.059 0.077 0.000 1.224 45 L HN 0.526 nan 8.230 nan 0.000 0.430 46 I N 3.394 124.006 120.570 0.069 0.000 2.428 46 I HA 0.251 4.421 4.170 0.000 0.000 0.289 46 I C 1.404 177.559 176.117 0.062 0.000 1.019 46 I CA 0.099 61.435 61.300 0.060 0.000 1.351 46 I CB 1.167 39.201 38.000 0.056 0.000 1.412 46 I HN 0.652 nan 8.210 nan 0.000 0.513 47 S N 4.669 120.405 115.700 0.060 0.000 2.343 47 S HA -0.042 4.428 4.470 0.000 0.000 0.212 47 S C 1.686 176.332 174.600 0.076 0.000 1.033 47 S CA 1.590 59.830 58.200 0.067 0.000 1.004 47 S CB -0.216 63.020 63.200 0.061 0.000 0.977 47 S HN 0.932 nan 8.310 nan 0.000 0.427 48 A N 0.116 122.978 122.820 0.070 0.000 2.079 48 A HA -0.213 4.107 4.320 0.000 0.000 0.230 48 A C 0.964 178.602 177.584 0.089 0.000 0.537 48 A CA 1.825 53.907 52.037 0.074 0.000 1.134 48 A CB -2.107 16.936 19.000 0.073 0.000 1.423 48 A HN 2.056 nan 8.150 nan 0.000 0.706 49 S N -2.569 113.197 115.700 0.112 0.000 3.175 49 S HA 0.082 4.552 4.470 0.000 0.000 0.852 49 S C 0.738 175.448 174.600 0.182 0.000 1.047 49 S CA 1.163 59.446 58.200 0.139 0.000 1.220 49 S CB -1.466 61.798 63.200 0.106 0.000 0.858 49 S HN 2.468 nan 8.310 nan 0.000 0.254 50 S N 3.375 119.231 115.700 0.259 0.000 2.365 50 S HA -0.124 4.346 4.470 0.000 0.000 0.225 50 S C 2.363 177.141 174.600 0.297 0.000 1.039 50 S CA 2.513 60.927 58.200 0.357 0.000 1.033 50 S CB -1.054 62.476 63.200 0.550 0.000 0.887 50 S HN 1.907 nan 8.310 nan 0.000 0.447 51 A N 1.368 124.338 122.820 0.250 0.000 1.883 51 A HA 0.093 4.413 4.320 0.000 0.000 0.217 51 A C 2.493 180.185 177.584 0.179 0.000 1.186 51 A CA 2.134 54.303 52.037 0.220 0.000 0.624 51 A CB -1.471 17.629 19.000 0.166 0.000 0.822 51 A HN 0.808 nan 8.150 nan 0.000 0.444 52 A N -1.009 121.896 122.820 0.142 0.000 1.877 52 A HA -0.153 4.167 4.320 0.000 0.000 0.216 52 A C 2.204 179.848 177.584 0.099 0.000 1.186 52 A CA 1.997 54.099 52.037 0.109 0.000 0.620 52 A CB -0.562 18.492 19.000 0.089 0.000 0.822 52 A HN 0.498 nan 8.150 nan 0.000 0.443 53 M N 0.883 120.546 119.600 0.106 0.000 2.108 53 M HA -0.188 4.292 4.480 0.000 0.000 0.257 53 M C 2.139 178.446 176.300 0.011 0.000 1.071 53 M CA 2.715 58.048 55.300 0.056 0.000 1.093 53 M CB -1.182 31.460 32.600 0.070 0.000 1.345 53 M HN 0.656 nan 8.290 nan 0.000 0.403 54 T N -1.671 112.929 114.554 0.076 0.000 2.942 54 T HA 0.136 4.486 4.350 0.000 0.000 0.265 54 T C 1.906 176.681 174.700 0.125 0.000 1.062 54 T CA 1.068 63.224 62.100 0.093 0.000 1.139 54 T CB -0.682 68.396 68.868 0.349 0.000 0.883 54 T HN 0.405 nan 8.240 nan 0.000 0.468 55 A N 2.010 124.912 122.820 0.136 0.000 1.930 55 A HA -0.011 4.309 4.320 0.000 0.000 0.217 55 A C 2.584 180.206 177.584 0.063 0.000 1.175 55 A CA 1.880 53.984 52.037 0.112 0.000 0.627 55 A CB -1.399 17.663 19.000 0.103 0.000 0.815 55 A HN 0.539 nan 8.150 nan 0.000 0.443 56 T N 0.335 114.913 114.554 0.041 0.000 2.746 56 T HA -0.148 4.202 4.350 0.000 0.000 0.267 56 T C 1.821 176.509 174.700 -0.020 0.000 1.039 56 T CA 1.486 63.596 62.100 0.016 0.000 1.142 56 T CB -0.399 68.477 68.868 0.014 0.000 0.866 56 T HN 0.338 nan 8.240 nan 0.000 0.444 57 L N 1.447 122.626 121.223 -0.074 0.000 2.046 57 L HA 0.058 4.398 4.340 0.000 0.000 0.208 57 L C 2.295 179.046 176.870 -0.197 0.000 1.077 57 L CA 1.802 56.532 54.840 -0.184 0.000 0.747 57 L CB -0.646 41.211 42.059 -0.336 0.000 0.896 57 L HN 0.059 nan 8.230 nan 0.000 0.432 58 K N -0.417 119.924 120.400 -0.099 0.000 2.009 58 K HA -0.278 4.042 4.320 0.000 0.000 0.210 58 K C 2.277 178.920 176.600 0.072 0.000 1.049 58 K CA 1.863 58.163 56.287 0.022 0.000 0.929 58 K CB -0.073 32.526 32.500 0.165 0.000 0.714 58 K HN 0.147 nan 8.250 nan 0.000 0.440 59 K N 0.513 120.948 120.400 0.059 0.000 2.020 59 K HA -0.088 4.232 4.320 0.000 0.000 0.212 59 K C 2.134 178.776 176.600 0.070 0.000 1.050 59 K CA 2.036 58.362 56.287 0.064 0.000 0.929 59 K CB -0.427 32.101 32.500 0.047 0.000 0.714 59 K HN 0.051 nan 8.250 nan 0.000 0.443 60 S N -0.807 114.927 115.700 0.056 0.000 2.368 60 S HA -0.130 4.340 4.470 0.000 0.000 0.224 60 S C 1.754 176.430 174.600 0.126 0.000 1.029 60 S CA 1.158 59.398 58.200 0.067 0.000 0.988 60 S CB -0.441 62.784 63.200 0.042 0.000 0.838 60 S HN 0.386 nan 8.310 nan 0.000 0.462 61 Y N 2.424 122.737 120.300 0.022 0.000 2.163 61 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 61 Y C 2.044 178.006 175.900 0.104 0.000 1.136 61 Y CA 1.629 59.799 58.100 0.118 0.000 1.147 61 Y CB -0.208 38.243 38.460 -0.014 0.000 0.987 61 Y HN 0.182 nan 8.280 nan 0.000 0.509 62 D N 0.154 120.764 120.400 0.349 0.000 2.133 62 D HA -0.208 4.432 4.640 0.000 0.000 0.195 62 D C 1.863 178.220 176.300 0.096 0.000 0.997 62 D CA 1.625 55.764 54.000 0.233 0.000 0.840 62 D CB -0.321 40.578 40.800 0.166 0.000 0.947 62 D HN 0.351 nan 8.370 nan 0.000 0.452 63 R N 0.132 120.662 120.500 0.051 0.000 2.310 63 R HA 0.131 4.471 4.340 0.000 0.000 0.202 63 R C 0.211 176.448 176.300 -0.105 0.000 0.933 63 R CA -0.077 56.014 56.100 -0.016 0.000 1.054 63 R CB 0.226 30.528 30.300 0.003 0.000 0.985 63 R HN 0.044 nan 8.270 nan 0.000 0.489 64 K N 0.776 121.057 120.400 -0.198 0.000 3.077 64 K HA -0.236 4.084 4.320 0.000 0.000 0.264 64 K C -0.819 175.625 176.600 -0.260 0.000 1.008 64 K CA 0.937 56.902 56.287 -0.536 0.000 0.740 64 K CB -1.092 30.977 32.500 -0.718 0.000 1.273 64 K HN 0.205 nan 8.250 nan 0.000 0.477 65 K N 1.105 121.488 120.400 -0.029 0.000 2.143 65 K HA 0.264 4.584 4.320 0.000 0.000 0.272 65 K C -2.183 174.493 176.600 0.127 0.000 1.001 65 K CA -1.985 54.325 56.287 0.038 0.000 0.915 65 K CB 0.910 33.427 32.500 0.028 0.000 1.047 65 K HN -0.090 nan 8.250 nan 0.000 0.458 66 P HA 0.067 nan 4.420 nan 0.000 0.268 66 P C -0.772 176.557 177.300 0.048 0.000 1.205 66 P CA 0.162 63.314 63.100 0.087 0.000 0.771 66 P CB 0.601 32.348 31.700 0.077 0.000 0.858 67 I N 1.739 122.310 120.570 0.002 0.000 2.731 67 I HA 0.351 4.521 4.170 0.000 0.000 0.289 67 I C -1.841 174.235 176.117 -0.069 0.000 1.399 67 I CA -0.977 60.311 61.300 -0.020 0.000 1.048 67 I CB 1.432 39.411 38.000 -0.034 0.000 1.345 67 I HN 0.018 nan 8.210 nan 0.000 0.425 68 I N 8.250 128.790 120.570 -0.049 0.000 2.389 68 I HA 0.495 4.665 4.170 0.000 0.000 0.288 68 I C -0.062 175.999 176.117 -0.093 0.000 0.999 68 I CA -0.305 60.938 61.300 -0.096 0.000 1.129 68 I CB 1.595 39.530 38.000 -0.108 0.000 1.288 68 I HN 0.416 nan 8.210 nan 0.000 0.444 69 I N 1.685 122.168 120.570 -0.146 0.000 2.910 69 I HA 0.692 4.862 4.170 0.000 0.000 0.310 69 I C -0.115 175.928 176.117 -0.124 0.000 1.043 69 I CA -0.651 60.564 61.300 -0.142 0.000 1.053 69 I CB 2.221 40.084 38.000 -0.228 0.000 1.242 69 I HN 0.538 nan 8.210 nan 0.000 0.452 70 T N 0.730 115.245 114.554 -0.065 0.000 2.811 70 T HA 0.655 5.005 4.350 0.000 0.000 0.309 70 T C 0.086 174.785 174.700 -0.002 0.000 1.005 70 T CA -0.537 61.558 62.100 -0.009 0.000 0.955 70 T CB 0.158 69.070 68.868 0.074 0.000 0.970 70 T HN 0.983 nan 8.240 nan 0.000 0.496 71 G N 2.999 111.745 108.800 -0.091 0.000 2.452 71 G HA2 0.665 4.625 3.960 0.000 0.000 0.324 71 G HA3 0.665 4.625 3.960 0.000 0.000 0.324 71 G C -1.078 173.903 174.900 0.136 0.000 1.214 71 G CA -1.462 43.538 45.100 -0.168 0.000 0.947 71 G HN 0.877 nan 8.290 nan 0.000 0.478 72 W N 0.800 122.094 121.300 -0.010 0.000 2.799 72 W HA 0.749 5.409 4.660 0.000 0.000 0.349 72 W C -0.320 176.397 176.519 0.329 0.000 1.100 72 W CA -1.256 56.200 57.345 0.184 0.000 1.174 72 W CB 1.188 30.669 29.460 0.034 0.000 1.427 72 W HN 0.622 nan 8.180 nan 0.000 0.547 73 T N 1.273 116.116 114.554 0.482 0.000 2.823 73 T HA 0.563 4.913 4.350 0.000 0.000 0.279 73 T C -2.507 172.435 174.700 0.402 0.000 0.998 73 T CA -2.094 60.161 62.100 0.258 0.000 0.994 73 T CB 1.560 70.431 68.868 0.005 0.000 0.960 73 T HN 0.332 nan 8.240 nan 0.000 0.448 74 P HA 0.377 nan 4.420 nan 0.000 0.281 74 P C -0.949 176.478 177.300 0.212 0.000 1.249 74 P CA -0.307 62.898 63.100 0.175 0.000 0.810 74 P CB 0.719 32.461 31.700 0.070 0.000 1.008 75 H N 2.244 121.317 119.070 0.006 0.000 3.155 75 H HA 0.035 4.591 4.556 -0.000 0.000 0.328 75 H C 0.761 176.021 175.328 -0.113 0.000 1.059 75 H CA -0.477 55.466 56.048 -0.175 0.000 1.378 75 H CB 0.983 30.392 29.762 -0.589 0.000 1.998 75 H HN 0.634 nan 8.280 nan 0.000 0.480 76 W N 4.346 125.626 121.300 -0.034 0.000 2.389 76 W HA -0.166 4.494 4.660 -0.000 0.000 0.267 76 W C 0.972 177.546 176.519 0.091 0.000 1.219 76 W CA 0.339 57.696 57.345 0.020 0.000 1.189 76 W CB -0.786 28.643 29.460 -0.052 0.000 1.129 76 W HN 0.529 nan 8.180 nan 0.000 0.581 77 M N 0.714 119.960 119.600 -0.589 0.000 2.113 77 M HA -0.268 4.212 4.480 0.000 0.000 0.255 77 M C 2.047 178.192 176.300 -0.259 0.000 1.073 77 M CA 2.493 57.421 55.300 -0.621 0.000 1.091 77 M CB -0.736 31.306 32.600 -0.930 0.000 1.309 77 M HN -0.079 nan 8.290 nan 0.000 0.407 78 F N -0.565 119.309 119.950 -0.126 0.000 2.407 78 F HA -0.142 4.385 4.527 0.000 0.000 0.299 78 F C 2.741 178.527 175.800 -0.023 0.000 1.097 78 F CA 1.272 59.231 58.000 -0.069 0.000 1.422 78 F CB -0.627 38.330 39.000 -0.071 0.000 1.067 78 F HN 0.282 nan 8.300 nan 0.000 0.539 79 S N -0.620 115.173 115.700 0.155 0.000 2.446 79 S HA -0.001 4.469 4.470 0.000 0.000 0.225 79 S C 2.040 176.644 174.600 0.006 0.000 1.016 79 S CA 0.281 58.538 58.200 0.095 0.000 0.943 79 S CB -0.089 63.181 63.200 0.115 0.000 0.786 79 S HN 0.235 nan 8.310 nan 0.000 0.508 80 R N -0.310 120.150 120.500 -0.068 0.000 2.206 80 R HA 0.332 4.672 4.340 0.000 0.000 0.198 80 R C -0.545 175.384 176.300 -0.617 0.000 0.986 80 R CA 0.461 56.368 56.100 -0.322 0.000 1.029 80 R CB 0.136 30.232 30.300 -0.339 0.000 0.966 80 R HN 0.479 nan 8.270 nan 0.000 0.487 81 Y N 0.246 120.420 120.300 -0.210 0.000 2.485 81 Y HA 0.374 4.924 4.550 -0.000 0.000 0.345 81 Y C 0.042 175.838 175.900 -0.174 0.000 0.998 81 Y CA -0.949 56.898 58.100 -0.422 0.000 1.059 81 Y CB 1.356 39.402 38.460 -0.690 0.000 1.234 81 Y HN -0.419 nan 8.280 nan 0.000 0.461 82 K N 3.568 124.073 120.400 0.175 0.000 2.278 82 K HA 0.422 4.742 4.320 0.000 0.000 0.289 82 K C -1.171 175.534 176.600 0.175 0.000 1.080 82 K CA 0.135 56.548 56.287 0.209 0.000 0.934 82 K CB -0.054 32.593 32.500 0.245 0.000 1.093 82 K HN 0.551 nan 8.250 nan 0.000 0.459 83 L N 3.239 124.507 121.223 0.076 0.000 2.309 83 L HA 0.581 4.921 4.340 0.000 0.000 0.261 83 L C -0.786 176.132 176.870 0.079 0.000 1.021 83 L CA -1.194 53.616 54.840 -0.050 0.000 0.823 83 L CB 2.173 43.981 42.059 -0.417 0.000 1.366 83 L HN 0.497 nan 8.230 nan 0.000 0.423 84 K N -0.190 120.207 120.400 -0.005 0.000 2.527 84 K HA 0.540 4.860 4.320 0.000 0.000 0.260 84 K C -1.633 174.951 176.600 -0.027 0.000 0.937 84 K CA -0.892 55.431 56.287 0.060 0.000 0.826 84 K CB 1.556 34.071 32.500 0.026 0.000 1.359 84 K HN 0.183 nan 8.250 nan 0.000 0.434 85 Y N 1.213 121.537 120.300 0.040 0.000 2.281 85 Y HA 0.371 4.921 4.550 0.000 0.000 0.337 85 Y C 0.210 176.071 175.900 -0.065 0.000 1.304 85 Y CA -0.355 57.727 58.100 -0.030 0.000 1.465 85 Y CB 0.811 39.240 38.460 -0.053 0.000 1.350 85 Y HN 0.297 nan 8.280 nan 0.000 0.575 86 L N 1.017 122.301 121.223 0.101 0.000 2.362 86 L HA 0.338 4.678 4.340 0.000 0.000 0.271 86 L C -0.912 175.951 176.870 -0.011 0.000 1.002 86 L CA -1.225 53.614 54.840 -0.003 0.000 0.818 86 L CB 1.536 43.550 42.059 -0.076 0.000 1.298 86 L HN 0.534 nan 8.230 nan 0.000 0.420 87 D N 1.307 121.685 120.400 -0.037 0.000 2.648 87 D HA -0.052 4.588 4.640 0.000 0.000 0.229 87 D C -0.175 176.087 176.300 -0.062 0.000 1.119 87 D CA 1.114 55.090 54.000 -0.040 0.000 0.850 87 D CB 0.490 41.262 40.800 -0.046 0.000 1.169 87 D HN 0.418 nan 8.370 nan 0.000 0.489 88 D N 2.437 122.848 120.400 0.020 0.000 2.863 88 D HA 0.182 4.822 4.640 0.000 0.000 0.323 88 D C -1.808 174.623 176.300 0.217 0.000 1.286 88 D CA -1.795 52.282 54.000 0.129 0.000 0.921 88 D CB 0.694 41.634 40.800 0.233 0.000 1.024 88 D HN 0.100 nan 8.370 nan 0.000 0.505 89 P HA -0.119 nan 4.420 nan 0.000 0.225 89 P C 0.940 178.342 177.300 0.169 0.000 1.148 89 P CA 0.685 63.886 63.100 0.170 0.000 0.779 89 P CB 0.418 32.206 31.700 0.146 0.000 0.780 90 K N -0.595 119.944 120.400 0.231 0.000 2.426 90 K HA 0.046 4.366 4.320 0.000 0.000 0.193 90 K C 0.449 177.064 176.600 0.024 0.000 1.028 90 K CA 0.085 56.387 56.287 0.024 0.000 1.047 90 K CB -0.049 32.314 32.500 -0.229 0.000 0.821 90 K HN 0.051 nan 8.250 nan 0.000 0.513 91 Q N -0.453 119.409 119.800 0.104 0.000 2.478 91 Q HA -0.193 4.147 4.340 0.000 0.000 0.286 91 Q C 0.386 176.414 176.000 0.047 0.000 1.299 91 Q CA 0.264 56.118 55.803 0.084 0.000 0.826 91 Q CB -2.075 26.689 28.738 0.043 0.000 1.199 91 Q HN 0.145 nan 8.270 nan 0.000 0.451 92 S N -0.935 114.790 115.700 0.041 0.000 2.419 92 S HA -0.106 4.364 4.470 0.000 0.000 0.233 92 S C 0.854 175.362 174.600 -0.154 0.000 1.016 92 S CA 1.075 59.215 58.200 -0.100 0.000 0.974 92 S CB -0.042 63.062 63.200 -0.160 0.000 0.786 92 S HN 0.488 nan 8.310 nan 0.000 0.492 93 Y N 1.922 122.249 120.300 0.044 0.000 2.462 93 Y HA 0.339 4.889 4.550 0.000 0.000 0.293 93 Y C 1.601 177.506 175.900 0.009 0.000 1.195 93 Y CA -0.026 58.090 58.100 0.027 0.000 1.276 93 Y CB -0.611 37.875 38.460 0.043 0.000 1.082 93 Y HN 0.326 nan 8.280 nan 0.000 0.514 94 G N 0.593 109.451 108.800 0.096 0.000 2.752 94 G HA2 -0.120 3.840 3.960 0.000 0.000 0.234 94 G HA3 -0.120 3.840 3.960 0.000 0.000 0.234 94 G C -0.370 174.563 174.900 0.056 0.000 1.367 94 G CA -0.252 44.881 45.100 0.055 0.000 0.879 94 G HN 0.689 nan 8.290 nan 0.000 0.563 95 S N -1.513 114.206 115.700 0.032 0.000 2.546 95 S HA 0.864 5.334 4.470 0.000 0.000 0.274 95 S C 0.330 174.936 174.600 0.011 0.000 1.121 95 S CA 0.662 58.871 58.200 0.016 0.000 0.887 95 S CB 1.680 64.885 63.200 0.008 0.000 1.094 95 S HN 2.910 nan 8.310 nan 0.000 0.474 96 A N 0.101 122.919 122.820 -0.003 0.000 2.360 96 A HA -0.056 4.264 4.320 0.000 0.000 0.289 96 A C -0.046 177.539 177.584 0.001 0.000 1.437 96 A CA 0.912 52.946 52.037 -0.006 0.000 0.734 96 A CB -2.181 16.820 19.000 0.001 0.000 1.145 96 A HN 1.029 nan 8.150 nan 0.000 0.374 97 E N 0.374 120.570 120.200 -0.006 0.000 2.283 97 E HA 0.727 5.077 4.350 0.000 0.000 0.267 97 E C 0.306 176.863 176.600 -0.071 0.000 1.045 97 E CA -0.052 56.345 56.400 -0.005 0.000 0.884 97 E CB 0.642 30.376 29.700 0.057 0.000 1.106 97 E HN 0.622 nan 8.360 nan 0.000 0.408 98 E N 1.305 121.454 120.200 -0.086 0.000 2.393 98 E HA 0.448 4.798 4.350 0.000 0.000 0.273 98 E C -0.696 175.786 176.600 -0.197 0.000 0.918 98 E CA -0.745 55.604 56.400 -0.085 0.000 0.773 98 E CB 1.836 31.623 29.700 0.146 0.000 1.275 98 E HN 0.386 nan 8.360 nan 0.000 0.451 99 I N 1.351 121.802 120.570 -0.199 0.000 2.428 99 I HA 0.335 4.505 4.170 0.000 0.000 0.296 99 I C -0.019 176.260 176.117 0.270 0.000 0.985 99 I CA -0.426 60.791 61.300 -0.139 0.000 1.260 99 I CB 0.869 38.742 38.000 -0.213 0.000 1.389 99 I HN 0.301 nan 8.210 nan 0.000 0.484 100 H N 2.591 121.707 119.070 0.077 0.000 2.821 100 H HA 0.382 4.938 4.556 0.000 0.000 0.373 100 H C -0.975 174.395 175.328 0.070 0.000 1.165 100 H CA -0.844 55.264 56.048 0.100 0.000 1.154 100 H CB 2.513 32.371 29.762 0.161 0.000 1.765 100 H HN 0.454 nan 8.280 nan 0.000 0.549 101 T N 3.834 118.441 114.554 0.089 0.000 2.749 101 T HA 0.385 4.735 4.350 0.000 0.000 0.287 101 T C 0.078 174.771 174.700 -0.012 0.000 0.970 101 T CA -0.608 61.488 62.100 -0.005 0.000 0.980 101 T CB -0.015 68.823 68.868 -0.049 0.000 0.924 101 T HN 0.379 nan 8.240 nan 0.000 0.456 102 I N 0.460 120.973 120.570 -0.095 0.000 2.608 102 I HA 0.865 5.035 4.170 0.000 0.000 0.295 102 I C -0.066 175.929 176.117 -0.203 0.000 1.049 102 I CA -0.833 60.417 61.300 -0.084 0.000 1.063 102 I CB 2.360 40.247 38.000 -0.188 0.000 1.248 102 I HN 0.602 nan 8.210 nan 0.000 0.424 103 T N 1.152 115.624 114.554 -0.136 0.000 2.906 103 T HA 0.692 5.042 4.350 0.000 0.000 0.295 103 T C -0.149 174.491 174.700 -0.099 0.000 1.075 103 T CA -1.124 60.814 62.100 -0.269 0.000 1.005 103 T CB 1.496 70.138 68.868 -0.377 0.000 1.136 103 T HN 1.037 nan 8.240 nan 0.000 0.498 104 R N 1.058 121.489 120.500 -0.115 0.000 2.827 104 R HA 0.366 4.706 4.340 0.000 0.000 0.269 104 R C -0.233 176.115 176.300 0.080 0.000 1.048 104 R CA -0.767 55.331 56.100 -0.003 0.000 1.173 104 R CB 0.216 30.514 30.300 -0.003 0.000 1.070 104 R HN 0.319 nan 8.270 nan 0.000 0.498 105 K N 0.915 121.359 120.400 0.075 0.000 2.484 105 K HA 0.039 4.359 4.320 0.000 0.000 0.280 105 K C 0.976 177.629 176.600 0.089 0.000 1.013 105 K CA 1.282 57.614 56.287 0.075 0.000 1.029 105 K CB 0.417 32.953 32.500 0.059 0.000 0.902 105 K HN 0.951 nan 8.250 nan 0.000 0.481 106 G N 3.175 112.025 108.800 0.083 0.000 2.162 106 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 106 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 106 G C 0.748 175.693 174.900 0.076 0.000 0.976 106 G CA 0.421 45.558 45.100 0.062 0.000 0.655 106 G HN 0.629 nan 8.290 nan 0.000 0.533 107 F N 1.985 121.927 119.950 -0.014 0.000 2.171 107 F HA -0.022 4.505 4.527 0.000 0.000 0.300 107 F C 2.522 178.312 175.800 -0.017 0.000 1.090 107 F CA 2.367 60.355 58.000 -0.020 0.000 1.293 107 F CB -0.201 38.780 39.000 -0.032 0.000 1.013 107 F HN 0.190 nan 8.300 nan 0.000 0.486 108 S N 0.126 115.864 115.700 0.064 0.000 2.383 108 S HA -0.264 4.206 4.470 0.000 0.000 0.229 108 S C 2.020 176.555 174.600 -0.107 0.000 1.030 108 S CA 1.543 59.731 58.200 -0.020 0.000 1.002 108 S CB -0.395 62.831 63.200 0.042 0.000 0.829 108 S HN 0.400 nan 8.310 nan 0.000 0.467 109 K N 0.677 121.026 120.400 -0.085 0.000 2.097 109 K HA -0.111 4.209 4.320 0.000 0.000 0.206 109 K C 1.831 178.358 176.600 -0.120 0.000 1.049 109 K CA 1.374 57.614 56.287 -0.078 0.000 0.933 109 K CB 0.025 32.498 32.500 -0.045 0.000 0.717 109 K HN 0.380 nan 8.250 nan 0.000 0.442 110 E N -0.657 119.425 120.200 -0.197 0.000 2.251 110 E HA -0.006 4.345 4.350 0.000 0.000 0.194 110 E C 0.150 176.600 176.600 -0.251 0.000 0.964 110 E CA 0.419 56.701 56.400 -0.197 0.000 0.868 110 E CB 0.613 30.204 29.700 -0.182 0.000 0.828 110 E HN 0.173 nan 8.360 nan 0.000 0.481 111 Q N 0.678 120.211 119.800 -0.445 0.000 3.075 111 Q HA 0.137 4.477 4.340 0.000 0.000 0.318 111 Q C -2.124 173.707 176.000 -0.283 0.000 0.907 111 Q CA -1.299 54.282 55.803 -0.370 0.000 0.882 111 Q CB 1.324 29.768 28.738 -0.489 0.000 1.386 111 Q HN 0.100 nan 8.270 nan 0.000 0.408 112 P HA -0.183 nan 4.420 nan 0.000 0.230 112 P C 0.616 177.912 177.300 -0.006 0.000 1.158 112 P CA 1.032 64.091 63.100 -0.067 0.000 0.769 112 P CB 0.386 32.059 31.700 -0.045 0.000 0.807 113 N N 0.697 119.409 118.700 0.019 0.000 2.148 113 N HA -0.094 4.646 4.740 0.000 0.000 0.186 113 N C 1.774 177.345 175.510 0.101 0.000 1.031 113 N CA 1.254 54.353 53.050 0.081 0.000 0.848 113 N CB -0.218 38.347 38.487 0.130 0.000 1.005 113 N HN -0.045 nan 8.380 nan 0.000 0.427 114 A N 0.818 123.696 122.820 0.098 0.000 2.015 114 A HA 0.088 4.408 4.320 0.000 0.000 0.219 114 A C 2.281 179.926 177.584 0.101 0.000 1.163 114 A CA 1.510 53.550 52.037 0.006 0.000 0.646 114 A CB -0.578 18.344 19.000 -0.131 0.000 0.806 114 A HN 0.508 nan 8.150 nan 0.000 0.448 115 A N 0.006 122.926 122.820 0.166 0.000 1.855 115 A HA -0.126 4.194 4.320 0.000 0.000 0.215 115 A C 2.105 179.738 177.584 0.082 0.000 1.191 115 A CA 1.790 53.947 52.037 0.199 0.000 0.613 115 A CB -0.478 18.631 19.000 0.182 0.000 0.829 115 A HN 0.470 nan 8.150 nan 0.000 0.442 116 K N -0.575 119.861 120.400 0.059 0.000 2.209 116 K HA -0.085 4.235 4.320 0.000 0.000 0.204 116 K C 1.880 178.506 176.600 0.042 0.000 1.048 116 K CA 1.172 57.486 56.287 0.045 0.000 0.940 116 K CB -0.267 32.260 32.500 0.044 0.000 0.729 116 K HN 0.494 nan 8.250 nan 0.000 0.451 117 L N 0.456 121.703 121.223 0.039 0.000 1.988 117 L HA -0.195 4.145 4.340 0.000 0.000 0.207 117 L C 1.884 178.739 176.870 -0.024 0.000 1.071 117 L CA 1.020 55.875 54.840 0.024 0.000 0.744 117 L CB -0.273 41.792 42.059 0.009 0.000 0.893 117 L HN 0.117 nan 8.230 nan 0.000 0.433 118 L N 0.127 121.313 121.223 -0.061 0.000 1.989 118 L HA -0.227 4.113 4.340 0.000 0.000 0.211 118 L C 2.983 179.827 176.870 -0.044 0.000 1.071 118 L CA 2.170 56.946 54.840 -0.108 0.000 0.749 118 L CB -1.466 40.513 42.059 -0.134 0.000 0.890 118 L HN 0.569 nan 8.230 nan 0.000 0.431 119 S N -1.126 114.565 115.700 -0.014 0.000 2.441 119 S HA -0.266 4.204 4.470 0.000 0.000 0.242 119 S C 1.544 176.139 174.600 -0.008 0.000 1.018 119 S CA 1.423 59.619 58.200 -0.007 0.000 0.988 119 S CB -0.477 62.730 63.200 0.011 0.000 0.778 119 S HN 0.671 nan 8.310 nan 0.000 0.498 120 Q N -0.392 119.408 119.800 -0.000 0.000 2.179 120 Q HA 0.384 4.724 4.340 0.000 0.000 0.213 120 Q C -0.479 175.495 176.000 -0.044 0.000 0.833 120 Q CA -0.520 55.286 55.803 0.006 0.000 0.990 120 Q CB 0.362 29.129 28.738 0.049 0.000 1.132 120 Q HN 0.661 nan 8.270 nan 0.000 0.493 121 F N 2.203 121.969 119.950 -0.305 0.000 2.467 121 F HA 0.318 4.845 4.527 -0.000 0.000 0.362 121 F C -0.257 175.292 175.800 -0.418 0.000 1.090 121 F CA 0.247 57.862 58.000 -0.642 0.000 1.202 121 F CB 0.417 38.965 39.000 -0.753 0.000 1.113 121 F HN -0.297 nan 8.300 nan 0.000 0.541 122 K N 6.270 125.986 120.400 -1.141 0.000 2.546 122 K HA 0.474 4.794 4.320 0.000 0.000 0.264 122 K C -2.058 174.431 176.600 -0.184 0.000 0.937 122 K CA -0.698 55.293 56.287 -0.493 0.000 0.833 122 K CB 1.750 34.201 32.500 -0.082 0.000 1.378 122 K HN 0.754 nan 8.250 nan 0.000 0.432 123 W N 0.113 121.242 121.300 -0.285 0.000 3.189 123 W HA 0.260 4.920 4.660 0.000 0.000 0.314 123 W C -1.373 175.119 176.519 -0.046 0.000 1.204 123 W CA -0.740 56.569 57.345 -0.061 0.000 1.171 123 W CB -1.057 28.446 29.460 0.072 0.000 1.394 123 W HN 0.536 nan 8.180 nan 0.000 0.568 124 T N -0.294 114.280 114.554 0.034 0.000 2.824 124 T HA 0.248 4.599 4.350 0.000 0.000 0.277 124 T C 1.054 175.573 174.700 -0.302 0.000 0.975 124 T CA -0.229 61.804 62.100 -0.112 0.000 0.966 124 T CB 1.597 70.444 68.868 -0.036 0.000 1.054 124 T HN 0.524 nan 8.240 nan 0.000 0.533 125 Q N 0.581 120.246 119.800 -0.225 0.000 2.124 125 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 125 Q C 2.013 177.902 176.000 -0.184 0.000 0.977 125 Q CA 1.663 57.328 55.803 -0.230 0.000 0.850 125 Q CB -0.324 28.338 28.738 -0.127 0.000 0.901 125 Q HN 0.875 nan 8.270 nan 0.000 0.429 126 D N 0.722 121.062 120.400 -0.101 0.000 2.228 126 D HA -0.220 4.420 4.640 0.000 0.000 0.203 126 D C 1.089 177.396 176.300 0.011 0.000 0.988 126 D CA 1.452 55.435 54.000 -0.027 0.000 0.864 126 D CB -0.160 40.644 40.800 0.005 0.000 0.928 126 D HN 0.330 nan 8.370 nan 0.000 0.469 127 E N -1.093 119.092 120.200 -0.025 0.000 2.307 127 E HA 0.174 4.524 4.350 0.000 0.000 0.195 127 E C 2.033 178.659 176.600 0.044 0.000 0.975 127 E CA -0.055 56.441 56.400 0.160 0.000 0.878 127 E CB -0.032 29.858 29.700 0.316 0.000 0.845 127 E HN 0.217 nan 8.360 nan 0.000 0.488 128 M N 0.137 119.407 119.600 -0.549 0.000 2.254 128 M HA -0.030 4.450 4.480 0.000 0.000 0.265 128 M C 1.997 178.234 176.300 -0.105 0.000 1.066 128 M CA 1.456 56.367 55.300 -0.648 0.000 1.123 128 M CB -0.054 31.956 32.600 -0.983 0.000 1.388 128 M HN 0.226 nan 8.290 nan 0.000 0.425 129 G N 0.421 109.191 108.800 -0.050 0.000 2.476 129 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 129 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 129 G C 1.197 176.164 174.900 0.112 0.000 1.164 129 G CA 1.107 46.244 45.100 0.062 0.000 0.768 129 G HN 0.566 nan 8.290 nan 0.000 0.560 130 E N -0.030 120.257 120.200 0.145 0.000 2.113 130 E HA -0.230 4.120 4.350 0.000 0.000 0.210 130 E C 2.505 179.221 176.600 0.192 0.000 1.040 130 E CA 1.611 58.129 56.400 0.197 0.000 0.847 130 E CB -0.249 29.653 29.700 0.337 0.000 0.755 130 E HN 0.584 nan 8.360 nan 0.000 0.459 131 I N -0.091 120.612 120.570 0.222 0.000 2.333 131 I HA -0.210 3.960 4.170 0.000 0.000 0.246 131 I C 2.603 178.791 176.117 0.119 0.000 1.106 131 I CA 0.636 62.050 61.300 0.189 0.000 1.411 131 I CB -0.250 37.885 38.000 0.226 0.000 1.082 131 I HN 0.115 nan 8.210 nan 0.000 0.420 132 M N 0.689 120.366 119.600 0.128 0.000 2.080 132 M HA -0.223 4.257 4.480 0.000 0.000 0.260 132 M C 2.421 178.724 176.300 0.006 0.000 1.068 132 M CA 2.135 57.508 55.300 0.121 0.000 1.109 132 M CB -0.402 32.326 32.600 0.213 0.000 1.342 132 M HN 0.191 nan 8.290 nan 0.000 0.405 133 I N -0.401 120.192 120.570 0.039 0.000 2.179 133 I HA -0.292 3.878 4.170 0.000 0.000 0.242 133 I C 2.585 178.640 176.117 -0.104 0.000 1.088 133 I CA 1.109 62.378 61.300 -0.051 0.000 1.357 133 I CB -0.498 37.518 38.000 0.028 0.000 1.051 133 I HN 0.195 nan 8.210 nan 0.000 0.409 134 K N 0.635 121.020 120.400 -0.025 0.000 2.063 134 K HA -0.135 4.185 4.320 0.000 0.000 0.208 134 K C 2.148 178.716 176.600 -0.054 0.000 1.048 134 K CA 1.282 57.556 56.287 -0.021 0.000 0.928 134 K CB -0.478 32.044 32.500 0.037 0.000 0.713 134 K HN 0.199 nan 8.250 nan 0.000 0.442 135 V N 1.145 121.029 119.914 -0.051 0.000 2.407 135 V HA -0.204 3.916 4.120 0.000 0.000 0.248 135 V C 2.349 178.351 176.094 -0.153 0.000 1.055 135 V CA 1.854 64.115 62.300 -0.066 0.000 1.049 135 V CB -0.398 31.412 31.823 -0.022 0.000 0.662 135 V HN 0.313 nan 8.190 nan 0.000 0.455 136 E N 0.585 120.607 120.200 -0.296 0.000 2.204 136 E HA -0.229 4.121 4.350 0.000 0.000 0.194 136 E C 2.021 178.402 176.600 -0.365 0.000 0.989 136 E CA 1.272 57.360 56.400 -0.521 0.000 0.824 136 E CB -0.211 28.795 29.700 -1.156 0.000 0.756 136 E HN 0.617 nan 8.360 nan 0.000 0.477 137 E N -1.183 118.870 120.200 -0.245 0.000 2.153 137 E HA -0.056 4.294 4.350 0.000 0.000 0.194 137 E C 0.941 177.471 176.600 -0.116 0.000 0.988 137 E CA 1.430 57.734 56.400 -0.160 0.000 0.811 137 E CB -0.089 29.548 29.700 -0.105 0.000 0.746 137 E HN 0.381 nan 8.360 nan 0.000 0.466 138 G N -0.125 108.613 108.800 -0.103 0.000 2.155 138 G HA2 -0.161 3.799 3.960 0.000 0.000 0.130 138 G HA3 -0.161 3.799 3.960 0.000 0.000 0.130 138 G C -0.532 174.343 174.900 -0.041 0.000 1.027 138 G CA -0.232 44.828 45.100 -0.066 0.000 0.705 138 G HN 0.177 nan 8.290 nan 0.000 0.496 139 E N 1.794 121.971 120.200 -0.039 0.000 2.134 139 E HA 0.300 4.650 4.350 0.000 0.000 0.278 139 E C 0.030 176.626 176.600 -0.007 0.000 0.959 139 E CA -0.874 55.516 56.400 -0.017 0.000 0.783 139 E CB 1.182 30.876 29.700 -0.010 0.000 1.095 139 E HN 0.166 nan 8.360 nan 0.000 0.399 140 K N 3.555 123.955 120.400 -0.001 0.000 2.511 140 K HA -0.059 4.261 4.320 0.000 0.000 0.277 140 K C -1.956 174.649 176.600 0.007 0.000 1.025 140 K CA -0.578 55.711 56.287 0.003 0.000 1.112 140 K CB 0.098 32.602 32.500 0.007 0.000 0.859 140 K HN 0.302 nan 8.250 nan 0.000 0.485 141 P HA -0.111 nan 4.420 nan 0.000 0.220 141 P C 1.111 178.411 177.300 -0.001 0.000 1.152 141 P CA 1.132 64.232 63.100 0.000 0.000 0.812 141 P CB 0.170 31.855 31.700 -0.024 0.000 0.792 142 A N -0.255 122.561 122.820 -0.007 0.000 1.902 142 A HA -0.133 4.187 4.320 0.000 0.000 0.217 142 A C 1.839 179.432 177.584 0.015 0.000 1.181 142 A CA 1.749 53.783 52.037 -0.004 0.000 0.623 142 A CB -0.806 18.192 19.000 -0.003 0.000 0.818 142 A HN 0.014 nan 8.150 nan 0.000 0.443 143 K N -1.125 119.287 120.400 0.021 0.000 2.514 143 K HA 0.375 4.695 4.320 0.000 0.000 0.207 143 K C 0.734 177.360 176.600 0.043 0.000 1.035 143 K CA 0.159 56.465 56.287 0.032 0.000 1.113 143 K CB 0.633 33.148 32.500 0.025 0.000 0.846 143 K HN 0.197 nan 8.250 nan 0.000 0.491 144 V N -0.734 119.210 119.914 0.051 0.000 3.263 144 V HA 0.185 4.306 4.120 0.000 0.000 0.248 144 V C 1.527 177.692 176.094 0.117 0.000 1.145 144 V CA 1.106 63.451 62.300 0.076 0.000 1.107 144 V CB 0.410 32.274 31.823 0.068 0.000 0.797 144 V HN 0.265 nan 8.190 nan 0.000 0.467 145 A N -0.042 122.835 122.820 0.095 0.000 2.172 145 A HA 0.101 4.421 4.320 0.000 0.000 0.216 145 A C 2.222 179.896 177.584 0.150 0.000 1.154 145 A CA 1.692 53.794 52.037 0.109 0.000 0.701 145 A CB -0.497 18.525 19.000 0.037 0.000 0.789 145 A HN 0.734 nan 8.150 nan 0.000 0.465 146 A N -0.049 122.841 122.820 0.117 0.000 1.872 146 A HA -0.088 4.232 4.320 0.000 0.000 0.214 146 A C 1.957 179.619 177.584 0.130 0.000 1.187 146 A CA 1.534 53.637 52.037 0.110 0.000 0.614 146 A CB -0.500 18.543 19.000 0.072 0.000 0.826 146 A HN 0.616 nan 8.150 nan 0.000 0.442 147 E N -1.326 118.950 120.200 0.127 0.000 2.097 147 E HA -0.284 4.066 4.350 0.000 0.000 0.196 147 E C 1.786 178.476 176.600 0.152 0.000 1.000 147 E CA 1.718 58.185 56.400 0.113 0.000 0.804 147 E CB -0.400 29.358 29.700 0.097 0.000 0.740 147 E HN 0.687 nan 8.360 nan 0.000 0.454 148 Y N 0.348 120.708 120.300 0.100 0.000 2.128 148 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 148 Y C 2.093 178.063 175.900 0.116 0.000 1.154 148 Y CA 1.804 59.996 58.100 0.153 0.000 1.149 148 Y CB -0.136 38.439 38.460 0.192 0.000 0.976 148 Y HN -0.046 nan 8.280 nan 0.000 0.505 149 V N 0.615 120.706 119.914 0.296 0.000 2.759 149 V HA -0.277 3.843 4.120 0.000 0.000 0.256 149 V C 1.386 177.515 176.094 0.059 0.000 1.080 149 V CA 2.096 64.496 62.300 0.166 0.000 1.101 149 V CB -0.650 31.265 31.823 0.153 0.000 0.698 149 V HN 0.448 nan 8.190 nan 0.000 0.477 150 N N -0.609 118.119 118.700 0.046 0.000 2.409 150 N HA 0.016 4.756 4.740 0.000 0.000 0.174 150 N C 1.735 177.216 175.510 -0.048 0.000 1.037 150 N CA 0.511 53.562 53.050 0.002 0.000 0.898 150 N CB 0.004 38.498 38.487 0.012 0.000 1.010 150 N HN 0.414 nan 8.380 nan 0.000 0.445 151 K N -0.348 120.004 120.400 -0.081 0.000 1.991 151 K HA 0.024 4.344 4.320 0.000 0.000 0.207 151 K C 0.248 176.672 176.600 -0.293 0.000 1.045 151 K CA 0.805 56.980 56.287 -0.186 0.000 0.937 151 K CB -0.071 32.298 32.500 -0.218 0.000 0.720 151 K HN 0.291 nan 8.250 nan 0.000 0.438 152 H N 0.370 119.248 119.070 -0.319 0.000 2.562 152 H HA 0.137 4.693 4.556 0.000 0.000 0.352 152 H C 0.723 175.918 175.328 -0.222 0.000 1.125 152 H CA 0.683 56.533 56.048 -0.330 0.000 1.379 152 H CB 1.742 31.171 29.762 -0.555 0.000 1.464 152 H HN 0.098 nan 8.280 nan 0.000 0.563 153 K N 0.521 120.885 120.400 -0.059 0.000 2.826 153 K HA 0.001 4.321 4.320 0.000 0.000 0.195 153 K C 1.078 177.633 176.600 -0.075 0.000 1.516 153 K CA -0.213 56.035 56.287 -0.065 0.000 1.213 153 K CB 0.677 33.147 32.500 -0.051 0.000 1.762 153 K HN 0.476 nan 8.250 nan 0.000 0.583 154 D N 1.933 122.295 120.400 -0.063 0.000 2.158 154 D HA -0.224 4.416 4.640 0.000 0.000 0.197 154 D C 1.743 177.979 176.300 -0.106 0.000 0.995 154 D CA 1.497 55.463 54.000 -0.058 0.000 0.846 154 D CB 0.253 41.033 40.800 -0.034 0.000 0.941 154 D HN 0.287 nan 8.370 nan 0.000 0.456 155 Q N -0.173 119.507 119.800 -0.200 0.000 2.046 155 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 155 Q C 2.300 177.929 176.000 -0.619 0.000 0.975 155 Q CA 0.801 56.337 55.803 -0.445 0.000 0.836 155 Q CB 0.083 28.436 28.738 -0.642 0.000 0.896 155 Q HN 0.222 nan 8.270 nan 0.000 0.428 156 I N 0.397 120.687 120.570 -0.465 0.000 2.676 156 I HA -0.169 4.001 4.170 0.000 0.000 0.259 156 I C 2.093 178.211 176.117 0.002 0.000 1.194 156 I CA 0.914 62.091 61.300 -0.204 0.000 1.473 156 I CB -0.441 37.508 38.000 -0.085 0.000 1.096 156 I HN 0.121 nan 8.210 nan 0.000 0.443 157 A N 0.171 122.972 122.820 -0.032 0.000 1.898 157 A HA -0.126 4.194 4.320 0.000 0.000 0.216 157 A C 2.293 179.912 177.584 0.059 0.000 1.181 157 A CA 1.329 53.378 52.037 0.020 0.000 0.620 157 A CB -0.319 18.681 19.000 -0.000 0.000 0.819 157 A HN 0.304 nan 8.150 nan 0.000 0.442 158 E N -0.939 119.290 120.200 0.048 0.000 2.072 158 E HA -0.155 4.195 4.350 0.000 0.000 0.190 158 E C 1.825 178.576 176.600 0.251 0.000 0.982 158 E CA 0.730 57.199 56.400 0.115 0.000 0.803 158 E CB -0.392 29.364 29.700 0.093 0.000 0.755 158 E HN 0.794 nan 8.360 nan 0.000 0.453 159 W N 1.356 122.676 121.300 0.035 0.000 2.321 159 W HA -0.131 4.529 4.660 -0.000 0.000 0.306 159 W C 1.908 178.458 176.519 0.050 0.000 1.217 159 W CA 1.989 59.364 57.345 0.049 0.000 1.257 159 W CB -1.089 28.412 29.460 0.068 0.000 1.145 159 W HN 0.081 nan 8.180 nan 0.000 0.509 160 T N -2.569 112.151 114.554 0.276 0.000 3.275 160 T HA 0.224 4.574 4.350 0.000 0.000 0.265 160 T C 0.165 174.939 174.700 0.122 0.000 0.978 160 T CA -0.566 61.640 62.100 0.176 0.000 0.923 160 T CB 0.029 68.996 68.868 0.165 0.000 1.126 160 T HN -0.169 nan 8.240 nan 0.000 0.538 161 K N 1.289 121.758 120.400 0.115 0.000 2.416 161 K HA 0.366 4.686 4.320 0.000 0.000 0.283 161 K C 1.277 177.918 176.600 0.069 0.000 1.037 161 K CA 1.012 57.347 56.287 0.081 0.000 0.995 161 K CB -0.087 32.457 32.500 0.074 0.000 0.938 161 K HN 0.628 nan 8.250 nan 0.000 0.475 162 G N 2.336 111.169 108.800 0.055 0.000 2.160 162 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 162 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 162 G C -0.217 174.714 174.900 0.051 0.000 1.008 162 G CA 0.178 45.306 45.100 0.046 0.000 0.724 162 G HN 0.462 nan 8.290 nan 0.000 0.514 163 V N 1.760 121.712 119.914 0.063 0.000 2.311 163 V HA 0.308 4.428 4.120 0.000 0.000 0.275 163 V C 0.549 176.684 176.094 0.067 0.000 1.022 163 V CA -0.737 61.609 62.300 0.076 0.000 0.830 163 V CB 1.604 33.489 31.823 0.102 0.000 1.012 163 V HN 0.388 nan 8.190 nan 0.000 0.452 164 Q N 4.099 123.931 119.800 0.053 0.000 2.286 164 Q HA 0.129 4.469 4.340 0.000 0.000 0.267 164 Q C 0.321 176.332 176.000 0.019 0.000 1.028 164 Q CA -0.015 55.805 55.803 0.029 0.000 0.901 164 Q CB 1.015 29.761 28.738 0.013 0.000 1.183 164 Q HN 0.626 nan 8.270 nan 0.000 0.392 165 K N 2.184 122.585 120.400 0.002 0.000 2.485 165 K HA 0.070 4.390 4.320 0.000 0.000 0.277 165 K C -0.167 176.368 176.600 -0.107 0.000 0.990 165 K CA -0.047 56.217 56.287 -0.038 0.000 0.994 165 K CB 0.414 32.901 32.500 -0.022 0.000 0.906 165 K HN 0.422 nan 8.250 nan 0.000 0.488 166 V N 0.454 120.229 119.914 -0.232 0.000 3.096 166 V HA 0.557 4.677 4.120 0.000 0.000 0.319 166 V C -0.650 175.301 176.094 -0.237 0.000 1.103 166 V CA -1.037 61.092 62.300 -0.285 0.000 1.016 166 V CB 1.730 33.240 31.823 -0.522 0.000 1.090 166 V HN 0.695 nan 8.190 nan 0.000 0.449 167 K N 0.575 120.867 120.400 -0.181 0.000 2.339 167 K HA 0.559 4.879 4.320 0.000 0.000 0.264 167 K C 0.791 177.316 176.600 -0.125 0.000 0.986 167 K CA 0.447 56.656 56.287 -0.129 0.000 0.866 167 K CB 0.656 33.107 32.500 -0.081 0.000 1.103 167 K HN 1.569 nan 8.250 nan 0.000 0.441 168 G N 3.735 112.467 108.800 -0.114 0.000 2.320 168 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 168 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 168 G C -0.174 174.700 174.900 -0.043 0.000 1.033 168 G CA 0.224 45.285 45.100 -0.065 0.000 0.620 168 G HN 0.670 nan 8.290 nan 0.000 0.517 169 D N 2.614 122.965 120.400 -0.080 0.000 2.586 169 D HA 0.313 4.953 4.640 0.000 0.000 0.234 169 D C 1.072 177.473 176.300 0.168 0.000 1.132 169 D CA 0.625 54.644 54.000 0.030 0.000 0.860 169 D CB 0.649 41.468 40.800 0.031 0.000 1.159 169 D HN 0.354 nan 8.370 nan 0.000 0.490 170 K N 1.702 122.181 120.400 0.133 0.000 2.117 170 K HA 0.672 4.992 4.320 0.000 0.000 0.240 170 K C 0.383 177.078 176.600 0.157 0.000 1.031 170 K CA -0.801 55.565 56.287 0.130 0.000 0.909 170 K CB 1.478 34.021 32.500 0.072 0.000 1.097 170 K HN 0.557 nan 8.250 nan 0.000 0.492 171 I N 1.135 121.767 120.570 0.103 0.000 2.784 171 I HA -0.034 4.136 4.170 0.000 0.000 0.274 171 I C -1.753 174.370 176.117 0.009 0.000 1.578 171 I CA -0.380 60.970 61.300 0.084 0.000 1.200 171 I CB 0.949 38.983 38.000 0.057 0.000 1.592 171 I HN 0.534 nan 8.210 nan 0.000 0.409 172 N N 7.692 126.390 118.700 -0.004 0.000 2.401 172 N HA 0.403 5.143 4.740 0.000 0.000 0.255 172 N C -1.225 174.227 175.510 -0.097 0.000 1.110 172 N CA 0.021 53.044 53.050 -0.044 0.000 0.949 172 N CB 0.752 39.215 38.487 -0.040 0.000 1.110 172 N HN 0.576 nan 8.380 nan 0.000 0.490 173 L N 2.427 123.592 121.223 -0.095 0.000 2.331 173 L HA 0.511 4.851 4.340 0.000 0.000 0.278 173 L C 0.331 177.157 176.870 -0.074 0.000 1.106 173 L CA -0.633 54.136 54.840 -0.118 0.000 0.824 173 L CB 0.959 42.949 42.059 -0.115 0.000 1.142 173 L HN 0.588 nan 8.230 nan 0.000 0.443 174 A N 4.233 126.983 122.820 -0.117 0.000 2.330 174 A HA 0.727 5.048 4.320 0.000 0.000 0.327 174 A C -1.196 176.352 177.584 -0.060 0.000 1.155 174 A CA -0.388 51.567 52.037 -0.137 0.000 0.803 174 A CB 0.926 19.797 19.000 -0.215 0.000 1.208 174 A HN 0.665 nan 8.150 nan 0.000 0.477 175 Y N -0.345 119.856 120.300 -0.165 0.000 2.638 175 Y HA 0.769 5.319 4.550 0.000 0.000 0.339 175 Y C -1.008 174.757 175.900 -0.225 0.000 1.084 175 Y CA -1.527 56.485 58.100 -0.148 0.000 1.068 175 Y CB 0.921 39.328 38.460 -0.087 0.000 1.294 175 Y HN 0.420 nan 8.280 nan 0.000 0.480 176 V N 1.573 121.365 119.914 -0.204 0.000 2.547 176 V HA 0.624 4.744 4.120 0.000 0.000 0.299 176 V C 0.555 176.447 176.094 -0.337 0.000 1.040 176 V CA -0.551 61.380 62.300 -0.616 0.000 0.913 176 V CB 1.415 32.447 31.823 -1.318 0.000 0.992 176 V HN 1.050 nan 8.190 nan 0.000 0.449 177 A N 4.585 127.177 122.820 -0.380 0.000 2.711 177 A HA 0.113 4.433 4.320 0.000 0.000 0.242 177 A C -0.008 177.590 177.584 0.024 0.000 1.607 177 A CA -0.147 51.890 52.037 0.001 0.000 1.370 177 A CB -0.661 18.341 19.000 0.004 0.000 0.934 177 A HN 0.662 nan 8.150 nan 0.000 0.628 178 W N -0.130 121.318 121.300 0.246 0.000 2.376 178 W HA 0.284 4.944 4.660 -0.000 0.000 0.322 178 W C 0.058 176.779 176.519 0.338 0.000 1.160 178 W CA -1.075 56.443 57.345 0.289 0.000 1.218 178 W CB 0.278 29.819 29.460 0.134 0.000 1.205 178 W HN 0.582 nan 8.180 nan 0.000 0.559 179 D N 0.842 121.616 120.400 0.624 0.000 2.104 179 D HA -0.246 4.394 4.640 0.000 0.000 0.194 179 D C 2.240 178.776 176.300 0.394 0.000 0.994 179 D CA 2.449 56.694 54.000 0.408 0.000 0.830 179 D CB -0.398 40.599 40.800 0.329 0.000 0.959 179 D HN 0.251 nan 8.370 nan 0.000 0.452 180 S N 0.280 116.293 115.700 0.522 0.000 2.402 180 S HA -0.232 4.238 4.470 0.000 0.000 0.233 180 S C 1.659 176.554 174.600 0.491 0.000 1.030 180 S CA 1.202 59.711 58.200 0.514 0.000 1.003 180 S CB -0.283 63.350 63.200 0.721 0.000 0.813 180 S HN 0.139 nan 8.310 nan 0.000 0.477 181 E N 0.291 120.797 120.200 0.509 0.000 2.476 181 E HA 0.417 4.767 4.350 0.000 0.000 0.199 181 E C 1.451 178.149 176.600 0.163 0.000 1.021 181 E CA 0.039 56.682 56.400 0.405 0.000 0.907 181 E CB -0.026 30.002 29.700 0.546 0.000 0.974 181 E HN 0.628 nan 8.360 nan 0.000 0.489 182 I N -0.055 120.591 120.570 0.128 0.000 3.030 182 I HA 0.002 4.172 4.170 0.000 0.000 0.270 182 I C 2.011 178.097 176.117 -0.051 0.000 1.211 182 I CA 0.424 61.645 61.300 -0.131 0.000 1.479 182 I CB 0.050 38.042 38.000 -0.014 0.000 1.105 182 I HN 0.086 nan 8.210 nan 0.000 0.447 183 A N 1.234 124.128 122.820 0.123 0.000 1.826 183 A HA -0.177 4.143 4.320 0.000 0.000 0.214 183 A C 2.527 180.228 177.584 0.195 0.000 1.212 183 A CA 1.918 54.070 52.037 0.193 0.000 0.605 183 A CB -1.027 18.157 19.000 0.305 0.000 0.861 183 A HN 0.426 nan 8.150 nan 0.000 0.447 184 S N -0.386 115.507 115.700 0.321 0.000 2.370 184 S HA -0.173 4.297 4.470 0.000 0.000 0.226 184 S C 1.795 176.281 174.600 -0.191 0.000 1.033 184 S CA 2.144 60.469 58.200 0.209 0.000 1.011 184 S CB -1.325 62.142 63.200 0.444 0.000 0.852 184 S HN 0.530 nan 8.310 nan 0.000 0.457 185 T N 2.062 116.516 114.554 -0.167 0.000 2.857 185 T HA 0.053 4.403 4.350 0.000 0.000 0.266 185 T C 1.604 176.156 174.700 -0.248 0.000 1.048 185 T CA 1.392 63.335 62.100 -0.261 0.000 1.139 185 T CB -0.628 68.110 68.868 -0.217 0.000 0.874 185 T HN 0.561 nan 8.240 nan 0.000 0.455 186 N N 0.351 118.928 118.700 -0.206 0.000 2.459 186 N HA 0.018 4.758 4.740 0.000 0.000 0.181 186 N C 1.707 177.148 175.510 -0.115 0.000 1.046 186 N CA 0.162 53.124 53.050 -0.146 0.000 0.904 186 N CB -0.058 38.359 38.487 -0.116 0.000 0.964 186 N HN 0.082 nan 8.380 nan 0.000 0.444 187 V N 0.642 120.460 119.914 -0.159 0.000 2.302 187 V HA -0.123 3.997 4.120 0.000 0.000 0.243 187 V C 1.905 177.902 176.094 -0.161 0.000 1.036 187 V CA 1.149 63.355 62.300 -0.156 0.000 1.020 187 V CB -0.234 31.411 31.823 -0.297 0.000 0.657 187 V HN 0.262 nan 8.190 nan 0.000 0.453 188 I N 0.933 121.275 120.570 -0.380 0.000 2.226 188 I HA -0.148 4.022 4.170 0.000 0.000 0.245 188 I C 2.567 178.539 176.117 -0.243 0.000 1.100 188 I CA 1.940 62.977 61.300 -0.439 0.000 1.374 188 I CB -1.782 35.751 38.000 -0.778 0.000 1.057 188 I HN 0.433 nan 8.210 nan 0.000 0.413 189 G N 0.081 108.759 108.800 -0.204 0.000 2.448 189 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 189 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 189 G C 1.371 176.239 174.900 -0.054 0.000 1.127 189 G CA 0.299 45.326 45.100 -0.122 0.000 0.766 189 G HN 0.201 nan 8.290 nan 0.000 0.552 190 K N 0.207 120.586 120.400 -0.036 0.000 3.095 190 K HA 0.524 4.844 4.320 0.000 0.000 0.220 190 K C 0.407 177.040 176.600 0.055 0.000 1.216 190 K CA -0.168 56.130 56.287 0.018 0.000 1.167 190 K CB 0.293 32.811 32.500 0.029 0.000 1.199 190 K HN 0.037 nan 8.250 nan 0.000 0.458 191 V N -0.296 119.645 119.914 0.045 0.000 3.213 191 V HA 0.058 4.178 4.120 0.000 0.000 0.260 191 V C 1.096 177.244 176.094 0.090 0.000 1.663 191 V CA 0.051 62.408 62.300 0.095 0.000 1.026 191 V CB 0.148 32.060 31.823 0.149 0.000 0.874 191 V HN 0.291 nan 8.190 nan 0.000 0.410 192 L N 0.125 121.373 121.223 0.042 0.000 2.249 192 L HA 0.090 4.430 4.340 0.000 0.000 0.207 192 L C 2.219 179.227 176.870 0.231 0.000 1.090 192 L CA 1.415 56.325 54.840 0.116 0.000 0.802 192 L CB -0.143 41.843 42.059 -0.122 0.000 0.947 192 L HN 0.349 nan 8.230 nan 0.000 0.453 193 E N 0.534 120.805 120.200 0.118 0.000 2.338 193 E HA -0.230 4.120 4.350 0.000 0.000 0.197 193 E C 0.952 177.605 176.600 0.089 0.000 1.007 193 E CA 1.061 57.520 56.400 0.099 0.000 0.849 193 E CB 0.204 29.938 29.700 0.057 0.000 0.774 193 E HN 0.443 nan 8.360 nan 0.000 0.506 194 D N -0.906 119.552 120.400 0.097 0.000 2.354 194 D HA 0.050 4.690 4.640 0.000 0.000 0.209 194 D C 0.883 177.228 176.300 0.076 0.000 1.015 194 D CA 0.381 54.428 54.000 0.078 0.000 0.867 194 D CB 0.440 41.287 40.800 0.079 0.000 0.933 194 D HN 0.156 nan 8.370 nan 0.000 0.520 195 L N -1.318 119.973 121.223 0.114 0.000 2.769 195 L HA 0.426 4.766 4.340 0.000 0.000 0.240 195 L C 1.376 178.213 176.870 -0.055 0.000 1.163 195 L CA 0.153 55.040 54.840 0.079 0.000 0.962 195 L CB 0.541 42.707 42.059 0.178 0.000 1.258 195 L HN 0.201 nan 8.230 nan 0.000 0.513 196 G N -0.977 107.798 108.800 -0.043 0.000 2.799 196 G HA2 -0.256 3.704 3.960 0.000 0.000 0.200 196 G HA3 -0.256 3.704 3.960 0.000 0.000 0.200 196 G C 0.042 174.885 174.900 -0.094 0.000 1.206 196 G CA -0.611 44.404 45.100 -0.141 0.000 0.827 196 G HN 0.141 nan 8.290 nan 0.000 0.511 197 Y N 2.564 122.868 120.300 0.006 0.000 2.987 197 Y HA 0.277 4.827 4.550 0.000 0.000 0.339 197 Y C 1.106 177.008 175.900 0.004 0.000 1.272 197 Y CA 1.008 59.112 58.100 0.006 0.000 1.562 197 Y CB 0.419 38.884 38.460 0.009 0.000 1.253 197 Y HN 0.245 nan 8.280 nan 0.000 0.604 198 E N 3.108 123.397 120.200 0.148 0.000 2.001 198 E HA 0.219 4.569 4.350 0.000 0.000 0.279 198 E C -1.065 175.584 176.600 0.082 0.000 1.045 198 E CA -0.431 56.021 56.400 0.088 0.000 0.833 198 E CB 0.640 30.371 29.700 0.052 0.000 1.077 198 E HN 0.411 nan 8.360 nan 0.000 0.397 199 V N 4.234 124.187 119.914 0.064 0.000 2.614 199 V HA 0.091 4.211 4.120 0.000 0.000 0.291 199 V C 0.359 176.464 176.094 0.018 0.000 1.049 199 V CA 0.173 62.491 62.300 0.031 0.000 1.038 199 V CB 1.393 33.223 31.823 0.012 0.000 0.980 199 V HN 0.713 nan 8.190 nan 0.000 0.481 200 T N 4.357 118.916 114.554 0.007 0.000 2.829 200 T HA 0.715 5.065 4.350 0.000 0.000 0.280 200 T C -0.753 173.951 174.700 0.006 0.000 0.999 200 T CA -0.697 61.407 62.100 0.005 0.000 0.983 200 T CB 1.460 70.328 68.868 -0.000 0.000 0.968 200 T HN 0.303 nan 8.240 nan 0.000 0.446 201 L N 2.794 124.036 121.223 0.032 0.000 2.295 201 L HA 0.410 4.750 4.340 0.000 0.000 0.281 201 L C 0.046 176.948 176.870 0.054 0.000 1.018 201 L CA -0.589 54.307 54.840 0.092 0.000 0.841 201 L CB 1.420 43.578 42.059 0.166 0.000 1.218 201 L HN 0.795 nan 8.230 nan 0.000 0.424 202 T N 2.747 117.284 114.554 -0.029 0.000 2.733 202 T HA 0.161 4.511 4.350 0.000 0.000 0.294 202 T C -0.111 174.369 174.700 -0.366 0.000 0.956 202 T CA -0.243 61.771 62.100 -0.143 0.000 0.987 202 T CB 1.054 69.840 68.868 -0.137 0.000 0.920 202 T HN 0.447 nan 8.240 nan 0.000 0.470 203 Q N 3.673 123.225 119.800 -0.415 0.000 2.337 203 Q HA 0.479 4.819 4.340 0.000 0.000 0.255 203 Q C -0.527 175.209 176.000 -0.440 0.000 0.997 203 Q CA -0.437 54.972 55.803 -0.657 0.000 0.925 203 Q CB 0.299 28.794 28.738 -0.405 0.000 1.212 203 Q HN 0.659 nan 8.270 nan 0.000 0.436 204 V N 0.409 120.030 119.914 -0.489 0.000 3.160 204 V HA 0.586 4.706 4.120 0.000 0.000 0.310 204 V C -0.739 175.138 176.094 -0.361 0.000 1.181 204 V CA -1.222 60.876 62.300 -0.337 0.000 1.047 204 V CB 2.010 33.672 31.823 -0.268 0.000 1.068 204 V HN 0.690 nan 8.190 nan 0.000 0.441 205 E N 1.041 121.082 120.200 -0.266 0.000 2.283 205 E HA 0.673 5.023 4.350 0.000 0.000 0.267 205 E C 0.086 176.546 176.600 -0.234 0.000 1.045 205 E CA -0.493 55.753 56.400 -0.256 0.000 0.884 205 E CB 1.501 31.116 29.700 -0.143 0.000 1.106 205 E HN 1.142 nan 8.360 nan 0.000 0.408 206 A N 1.731 124.431 122.820 -0.200 0.000 2.545 206 A HA 0.388 4.708 4.320 0.000 0.000 0.253 206 A C 1.048 178.469 177.584 -0.271 0.000 1.074 206 A CA 0.972 52.935 52.037 -0.124 0.000 0.760 206 A CB -0.983 18.159 19.000 0.236 0.000 1.005 206 A HN 0.789 nan 8.150 nan 0.000 0.506 207 G N 3.420 111.905 108.800 -0.524 0.000 3.405 207 G HA2 -0.194 3.766 3.960 0.000 0.000 0.246 207 G HA3 -0.194 3.766 3.960 0.000 0.000 0.246 207 G C -0.944 173.925 174.900 -0.052 0.000 1.852 207 G CA 0.094 44.972 45.100 -0.369 0.000 1.510 207 G HN 0.541 nan 8.290 nan 0.000 0.570 208 P HA -0.186 nan 4.420 nan 0.000 0.219 208 P C 1.961 179.193 177.300 -0.114 0.000 1.151 208 P CA 2.384 65.453 63.100 -0.052 0.000 0.850 208 P CB -0.154 31.500 31.700 -0.077 0.000 0.784 209 M N -2.425 117.073 119.600 -0.170 0.000 2.123 209 M HA -0.119 4.361 4.480 0.000 0.000 0.263 209 M C 1.709 177.835 176.300 -0.291 0.000 1.069 209 M CA 1.863 57.011 55.300 -0.254 0.000 1.133 209 M CB -1.072 31.345 32.600 -0.306 0.000 1.356 209 M HN -0.050 nan 8.290 nan 0.000 0.415 210 W N 0.796 121.910 121.300 -0.309 0.000 2.402 210 W HA -0.094 4.566 4.660 -0.000 0.000 0.286 210 W C 2.253 178.503 176.519 -0.448 0.000 1.221 210 W CA 1.728 58.894 57.345 -0.298 0.000 1.257 210 W CB -0.788 28.597 29.460 -0.126 0.000 1.120 210 W HN 0.239 nan 8.180 nan 0.000 0.551 211 T N 0.156 114.668 114.554 -0.071 0.000 2.612 211 T HA -0.196 4.154 4.350 0.000 0.000 0.259 211 T C 2.093 176.656 174.700 -0.227 0.000 1.065 211 T CA 2.025 64.018 62.100 -0.178 0.000 1.167 211 T CB -1.159 67.739 68.868 0.049 0.000 0.863 211 T HN 0.117 nan 8.240 nan 0.000 0.407 212 A N 1.750 124.475 122.820 -0.159 0.000 1.929 212 A HA -0.234 4.086 4.320 0.000 0.000 0.221 212 A C 2.311 179.791 177.584 -0.174 0.000 1.211 212 A CA 2.532 54.478 52.037 -0.151 0.000 0.657 212 A CB -1.035 17.873 19.000 -0.154 0.000 0.827 212 A HN 0.742 nan 8.150 nan 0.000 0.462 213 I N -2.755 117.674 120.570 -0.234 0.000 2.406 213 I HA 0.194 4.364 4.170 0.000 0.000 0.249 213 I C 2.281 178.285 176.117 -0.188 0.000 1.122 213 I CA 1.501 62.666 61.300 -0.224 0.000 1.431 213 I CB -0.698 37.122 38.000 -0.299 0.000 1.087 213 I HN 0.133 nan 8.210 nan 0.000 0.424 214 A N 0.890 123.536 122.820 -0.291 0.000 2.119 214 A HA -0.052 4.268 4.320 0.000 0.000 0.217 214 A C 2.202 179.699 177.584 -0.146 0.000 1.153 214 A CA 1.738 53.613 52.037 -0.271 0.000 0.692 214 A CB -1.239 17.310 19.000 -0.752 0.000 0.799 214 A HN 0.657 nan 8.150 nan 0.000 0.458 215 T N -5.349 109.123 114.554 -0.136 0.000 3.044 215 T HA 0.421 4.771 4.350 0.000 0.000 0.260 215 T C 1.254 175.927 174.700 -0.046 0.000 1.019 215 T CA 0.946 63.010 62.100 -0.060 0.000 0.921 215 T CB 0.124 68.965 68.868 -0.045 0.000 1.053 215 T HN 1.543 nan 8.240 nan 0.000 0.533 216 G N 1.975 110.737 108.800 -0.063 0.000 2.203 216 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 216 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 216 G C 1.062 175.941 174.900 -0.036 0.000 1.012 216 G CA 0.866 45.943 45.100 -0.038 0.000 0.749 216 G HN 1.030 nan 8.290 nan 0.000 0.512 217 S N -1.266 114.401 115.700 -0.055 0.000 2.406 217 S HA 0.505 4.975 4.470 0.000 0.000 0.228 217 S C 1.471 176.034 174.600 -0.061 0.000 1.020 217 S CA 1.527 59.697 58.200 -0.050 0.000 0.965 217 S CB 0.157 63.324 63.200 -0.055 0.000 0.798 217 S HN 1.884 nan 8.310 nan 0.000 0.488 218 A N 0.920 123.685 122.820 -0.092 0.000 2.269 218 A HA 0.686 5.006 4.320 0.000 0.000 0.327 218 A C 0.007 177.523 177.584 -0.113 0.000 1.112 218 A CA -0.455 51.516 52.037 -0.111 0.000 0.865 218 A CB 0.863 19.769 19.000 -0.157 0.000 1.227 218 A HN 0.165 nan 8.150 nan 0.000 0.498 219 D N -0.708 119.609 120.400 -0.139 0.000 2.615 219 D HA 0.448 5.089 4.640 0.000 0.000 0.259 219 D C 0.471 176.477 176.300 -0.490 0.000 0.999 219 D CA 1.379 55.269 54.000 -0.184 0.000 0.938 219 D CB 0.427 41.228 40.800 0.002 0.000 1.121 219 D HN 0.773 nan 8.370 nan 0.000 0.487 220 A N -0.525 122.020 122.820 -0.459 0.000 2.566 220 A HA 0.784 5.104 4.320 0.000 0.000 0.292 220 A C -1.017 176.357 177.584 -0.350 0.000 1.112 220 A CA -0.505 51.221 52.037 -0.519 0.000 0.707 220 A CB 2.090 20.695 19.000 -0.658 0.000 1.302 220 A HN -0.053 nan 8.150 nan 0.000 0.409 221 S N -0.960 114.545 115.700 -0.326 0.000 2.552 221 S HA 0.583 5.053 4.470 0.000 0.000 0.272 221 S C -1.592 172.891 174.600 -0.195 0.000 1.150 221 S CA -0.437 57.611 58.200 -0.252 0.000 0.849 221 S CB 0.917 63.943 63.200 -0.290 0.000 1.113 221 S HN 0.961 nan 8.310 nan 0.000 0.458 222 L N 2.607 123.764 121.223 -0.110 0.000 3.288 222 L HA 0.490 4.830 4.340 0.000 0.000 0.293 222 L C 0.836 177.800 176.870 0.157 0.000 1.294 222 L CA -0.039 54.797 54.840 -0.007 0.000 1.006 222 L CB 0.961 42.971 42.059 -0.080 0.000 1.407 222 L HN 0.456 nan 8.230 nan 0.000 0.592 223 S N 0.522 116.306 115.700 0.141 0.000 2.572 223 S HA 0.425 4.895 4.470 0.000 0.000 0.228 223 S C 0.970 175.844 174.600 0.457 0.000 0.963 223 S CA -0.074 58.334 58.200 0.347 0.000 0.939 223 S CB 0.247 63.586 63.200 0.232 0.000 0.804 223 S HN 0.402 nan 8.310 nan 0.000 0.480 224 A N 1.174 124.188 122.820 0.324 0.000 2.320 224 A HA 0.544 4.864 4.320 0.000 0.000 0.287 224 A C -1.098 176.896 177.584 0.684 0.000 1.181 224 A CA -0.232 52.066 52.037 0.435 0.000 0.831 224 A CB 0.153 19.277 19.000 0.207 0.000 1.102 224 A HN 0.489 nan 8.150 nan 0.000 0.513 225 W N 2.574 124.208 121.300 0.556 0.000 2.471 225 W HA 0.678 5.338 4.660 0.000 0.000 0.318 225 W C -0.566 176.058 176.519 0.174 0.000 1.034 225 W CA -0.292 57.187 57.345 0.224 0.000 1.224 225 W CB 1.348 30.782 29.460 -0.045 0.000 1.335 225 W HN 0.502 nan 8.180 nan 0.000 0.452 226 L N 4.497 125.792 121.223 0.119 0.000 2.403 226 L HA 0.483 4.823 4.340 0.000 0.000 0.253 226 L C -1.686 175.157 176.870 -0.045 0.000 1.045 226 L CA -2.049 52.792 54.840 0.001 0.000 0.845 226 L CB 2.896 44.875 42.059 -0.133 0.000 1.447 226 L HN 0.058 nan 8.230 nan 0.000 0.411 227 P HA 0.024 nan 4.420 nan 0.000 0.222 227 P C 0.759 178.074 177.300 0.025 0.000 1.157 227 P CA 0.841 63.952 63.100 0.019 0.000 0.816 227 P CB 0.294 32.010 31.700 0.026 0.000 0.813 228 N N -0.937 117.775 118.700 0.020 0.000 2.135 228 N HA -0.112 4.628 4.740 0.000 0.000 0.186 228 N C 1.683 177.179 175.510 -0.023 0.000 1.027 228 N CA 1.368 54.418 53.050 0.001 0.000 0.849 228 N CB -0.143 38.349 38.487 0.009 0.000 1.002 228 N HN -0.009 nan 8.380 nan 0.000 0.425 229 T N -1.356 113.180 114.554 -0.030 0.000 3.072 229 T HA -0.044 4.306 4.350 0.000 0.000 0.266 229 T C 0.322 174.854 174.700 -0.280 0.000 1.127 229 T CA 1.034 63.045 62.100 -0.147 0.000 1.107 229 T CB -0.182 68.584 68.868 -0.170 0.000 0.910 229 T HN 0.353 nan 8.240 nan 0.000 0.513 230 H N -0.602 118.506 119.070 0.062 0.000 2.649 230 H HA 0.390 4.946 4.556 0.000 0.000 0.258 230 H C 1.657 176.901 175.328 -0.139 0.000 1.165 230 H CA -0.409 55.651 56.048 0.020 0.000 1.006 230 H CB 0.524 30.356 29.762 0.118 0.000 1.743 230 H HN 0.118 nan 8.280 nan 0.000 0.609 231 K N 1.403 121.784 120.400 -0.032 0.000 2.077 231 K HA -0.253 4.067 4.320 0.000 0.000 0.213 231 K C 2.033 178.541 176.600 -0.154 0.000 1.051 231 K CA 1.717 57.957 56.287 -0.078 0.000 0.929 231 K CB -0.088 32.368 32.500 -0.074 0.000 0.715 231 K HN 0.384 nan 8.250 nan 0.000 0.451 232 A N -0.043 122.641 122.820 -0.227 0.000 1.897 232 A HA -0.129 4.191 4.320 0.000 0.000 0.215 232 A C 1.907 179.251 177.584 -0.400 0.000 1.181 232 A CA 1.180 53.023 52.037 -0.323 0.000 0.620 232 A CB -0.679 18.073 19.000 -0.413 0.000 0.821 232 A HN 0.405 nan 8.150 nan 0.000 0.443 233 Y N -0.117 119.939 120.300 -0.407 0.000 2.314 233 Y HA 0.025 4.575 4.550 0.000 0.000 0.293 233 Y C 2.838 178.148 175.900 -0.983 0.000 1.129 233 Y CA 0.416 58.079 58.100 -0.729 0.000 1.201 233 Y CB -0.628 37.191 38.460 -1.068 0.000 0.999 233 Y HN 0.323 nan 8.280 nan 0.000 0.541 234 A N -0.251 122.136 122.820 -0.723 0.000 1.929 234 A HA -0.003 4.317 4.320 0.000 0.000 0.216 234 A C 2.433 179.948 177.584 -0.115 0.000 1.176 234 A CA 1.470 53.220 52.037 -0.478 0.000 0.628 234 A CB -1.028 17.864 19.000 -0.179 0.000 0.816 234 A HN 0.353 nan 8.150 nan 0.000 0.444 235 A N -0.033 122.696 122.820 -0.151 0.000 1.873 235 A HA -0.132 4.188 4.320 0.000 0.000 0.215 235 A C 2.133 179.649 177.584 -0.113 0.000 1.186 235 A CA 1.838 53.823 52.037 -0.088 0.000 0.616 235 A CB -0.483 18.452 19.000 -0.108 0.000 0.823 235 A HN 0.497 nan 8.150 nan 0.000 0.442 236 K N -1.452 118.798 120.400 -0.249 0.000 2.074 236 K HA -0.177 4.143 4.320 0.000 0.000 0.209 236 K C -0.318 176.058 176.600 -0.374 0.000 1.048 236 K CA 1.309 57.364 56.287 -0.387 0.000 0.926 236 K CB -0.227 31.899 32.500 -0.623 0.000 0.713 236 K HN 0.505 nan 8.250 nan 0.000 0.444 237 Y N 1.422 121.762 120.300 0.066 0.000 2.849 237 Y HA 0.161 4.711 4.550 0.000 0.000 0.356 237 Y C 0.896 176.976 175.900 0.300 0.000 1.236 237 Y CA -0.712 57.503 58.100 0.191 0.000 1.508 237 Y CB 0.563 39.178 38.460 0.258 0.000 1.619 237 Y HN 0.010 nan 8.280 nan 0.000 0.513 238 K N 1.850 122.417 120.400 0.279 0.000 1.971 238 K HA -0.066 4.254 4.320 0.000 0.000 0.221 238 K C 1.374 178.105 176.600 0.219 0.000 1.050 238 K CA 1.792 58.208 56.287 0.216 0.000 0.967 238 K CB -0.479 32.089 32.500 0.113 0.000 0.733 238 K HN 0.596 nan 8.250 nan 0.000 0.445 239 G N 0.070 108.969 108.800 0.165 0.000 4.928 239 G HA2 0.246 4.206 3.960 0.000 0.000 0.321 239 G HA3 0.246 4.206 3.960 0.000 0.000 0.321 239 G C -0.720 174.252 174.900 0.120 0.000 1.455 239 G CA -0.413 44.740 45.100 0.088 0.000 1.081 239 G HN 0.418 nan 8.290 nan 0.000 0.569 240 K N -0.356 120.175 120.400 0.218 0.000 2.761 240 K HA 0.335 4.655 4.320 0.000 0.000 0.196 240 K C -0.531 176.232 176.600 0.272 0.000 1.134 240 K CA -0.709 55.702 56.287 0.208 0.000 1.082 240 K CB 0.146 32.776 32.500 0.218 0.000 0.768 240 K HN 0.431 nan 8.250 nan 0.000 0.475 241 Y N -1.553 118.812 120.300 0.108 0.000 2.597 241 Y HA 0.611 5.161 4.550 0.000 0.000 0.340 241 Y C -1.878 174.065 175.900 0.072 0.000 1.097 241 Y CA -1.309 56.831 58.100 0.067 0.000 1.037 241 Y CB 1.409 39.921 38.460 0.086 0.000 1.305 241 Y HN -0.169 nan 8.280 nan 0.000 0.463 242 D N 1.977 122.398 120.400 0.034 0.000 2.460 242 D HA 0.162 4.802 4.640 0.000 0.000 0.232 242 D C -1.543 174.780 176.300 0.038 0.000 1.079 242 D CA -0.119 53.857 54.000 -0.041 0.000 0.864 242 D CB 1.375 42.189 40.800 0.024 0.000 1.048 242 D HN 0.695 nan 8.370 nan 0.000 0.523 243 D N 2.523 122.920 120.400 -0.005 0.000 2.422 243 D HA 0.044 4.684 4.640 0.000 0.000 0.227 243 D C 1.433 177.771 176.300 0.064 0.000 1.190 243 D CA -0.297 53.799 54.000 0.160 0.000 0.905 243 D CB 0.421 41.402 40.800 0.301 0.000 1.034 243 D HN 0.260 nan 8.370 nan 0.000 0.507 244 I N 0.830 121.416 120.570 0.028 0.000 3.339 244 I HA 0.387 4.557 4.170 0.000 0.000 0.285 244 I C 0.643 176.734 176.117 -0.044 0.000 1.201 244 I CA 0.324 61.621 61.300 -0.005 0.000 1.434 244 I CB -0.355 37.649 38.000 0.007 0.000 1.152 244 I HN 0.288 nan 8.210 nan 0.000 0.443 245 G N 1.135 109.890 108.800 -0.076 0.000 2.563 245 G HA2 0.572 4.532 3.960 0.000 0.000 0.302 245 G HA3 0.572 4.532 3.960 0.000 0.000 0.302 245 G C -1.375 173.399 174.900 -0.210 0.000 1.301 245 G CA -0.269 44.767 45.100 -0.107 0.000 0.965 245 G HN 0.113 nan 8.290 nan 0.000 0.480 246 T N 1.167 115.600 114.554 -0.202 0.000 2.788 246 T HA 0.354 4.704 4.350 0.000 0.000 0.296 246 T C 1.142 175.795 174.700 -0.079 0.000 1.009 246 T CA -0.466 61.509 62.100 -0.208 0.000 0.949 246 T CB 1.527 70.278 68.868 -0.196 0.000 0.946 246 T HN 0.363 nan 8.240 nan 0.000 0.453 247 S N 2.971 118.670 115.700 -0.001 0.000 2.395 247 S HA 0.183 4.653 4.470 0.000 0.000 0.225 247 S C 0.592 175.211 174.600 0.031 0.000 1.027 247 S CA 0.501 58.698 58.200 -0.006 0.000 0.965 247 S CB 0.027 63.373 63.200 0.244 0.000 0.812 247 S HN 0.701 nan 8.310 nan 0.000 0.482 248 M N 1.356 120.964 119.600 0.013 0.000 2.365 248 M HA 0.275 4.755 4.480 0.000 0.000 0.287 248 M C -1.249 175.012 176.300 -0.066 0.000 1.154 248 M CA -0.350 54.929 55.300 -0.035 0.000 0.941 248 M CB 2.194 34.748 32.600 -0.078 0.000 1.704 248 M HN 0.184 nan 8.290 nan 0.000 0.479 249 T N 0.256 114.774 114.554 -0.059 0.000 2.945 249 T HA 0.734 5.084 4.350 0.000 0.000 0.286 249 T C 0.700 175.355 174.700 -0.075 0.000 1.025 249 T CA 0.349 62.419 62.100 -0.050 0.000 1.039 249 T CB 1.576 70.429 68.868 -0.025 0.000 1.068 249 T HN 1.323 nan 8.240 nan 0.000 0.497 250 G N 0.933 109.694 108.800 -0.066 0.000 2.371 250 G HA2 -0.101 3.859 3.960 0.000 0.000 0.299 250 G HA3 -0.101 3.859 3.960 0.000 0.000 0.299 250 G C 0.039 174.880 174.900 -0.098 0.000 1.014 250 G CA 0.076 45.133 45.100 -0.072 0.000 1.097 250 G HN 1.866 nan 8.290 nan 0.000 0.512 251 V N -2.721 117.120 119.914 -0.122 0.000 2.439 251 V HA 0.740 4.860 4.120 0.000 0.000 0.282 251 V C 0.491 176.567 176.094 -0.029 0.000 1.039 251 V CA -1.443 60.786 62.300 -0.118 0.000 0.913 251 V CB 1.480 33.119 31.823 -0.307 0.000 0.983 251 V HN 0.337 nan 8.190 nan 0.000 0.460 252 K N 5.679 126.060 120.400 -0.031 0.000 2.098 252 K HA 0.822 5.142 4.320 0.000 0.000 0.261 252 K C -0.434 176.233 176.600 0.111 0.000 0.987 252 K CA -0.552 55.663 56.287 -0.120 0.000 0.916 252 K CB 1.627 33.830 32.500 -0.495 0.000 1.039 252 K HN 0.980 nan 8.250 nan 0.000 0.455 253 M N -1.131 118.486 119.600 0.028 0.000 2.413 253 M HA 0.662 5.142 4.480 0.000 0.000 0.287 253 M C -0.514 175.702 176.300 -0.140 0.000 1.186 253 M CA -0.827 54.576 55.300 0.170 0.000 0.927 253 M CB 2.404 35.121 32.600 0.195 0.000 1.715 253 M HN 0.732 nan 8.290 nan 0.000 0.478 254 G N 1.645 110.327 108.800 -0.196 0.000 2.392 254 G HA2 0.408 4.368 3.960 0.000 0.000 0.260 254 G HA3 0.408 4.368 3.960 0.000 0.000 0.260 254 G C -2.187 172.452 174.900 -0.435 0.000 1.226 254 G CA -1.145 43.384 45.100 -0.950 0.000 0.913 254 G HN 0.754 nan 8.290 nan 0.000 0.483 255 L N 1.297 122.344 121.223 -0.293 0.000 2.257 255 L HA 0.583 4.923 4.340 0.000 0.000 0.290 255 L C -0.341 176.411 176.870 -0.197 0.000 1.044 255 L CA -0.817 53.928 54.840 -0.159 0.000 0.810 255 L CB 1.309 43.319 42.059 -0.082 0.000 1.193 255 L HN 0.237 nan 8.230 nan 0.000 0.425 256 V N 4.451 124.197 119.914 -0.281 0.000 2.459 256 V HA 0.523 4.643 4.120 0.000 0.000 0.295 256 V C 0.040 175.952 176.094 -0.304 0.000 1.029 256 V CA -0.703 61.371 62.300 -0.376 0.000 0.874 256 V CB 2.072 33.559 31.823 -0.559 0.000 0.985 256 V HN 0.548 nan 8.190 nan 0.000 0.438 257 V N 3.067 122.820 119.914 -0.268 0.000 2.914 257 V HA 0.780 4.900 4.120 0.000 0.000 0.314 257 V C -2.690 173.227 176.094 -0.296 0.000 1.084 257 V CA -2.814 59.331 62.300 -0.258 0.000 0.963 257 V CB 2.073 33.770 31.823 -0.210 0.000 1.025 257 V HN 0.647 nan 8.190 nan 0.000 0.432 258 P HA 0.027 nan 4.420 nan 0.000 0.267 258 P C 0.160 177.146 177.300 -0.523 0.000 1.195 258 P CA 0.449 63.233 63.100 -0.527 0.000 0.773 258 P CB 0.660 31.660 31.700 -1.167 0.000 0.837 259 Q N 1.664 121.262 119.800 -0.337 0.000 2.172 259 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 259 Q C 1.808 177.713 176.000 -0.158 0.000 0.964 259 Q CA 1.339 57.044 55.803 -0.164 0.000 0.855 259 Q CB -0.533 28.202 28.738 -0.004 0.000 0.918 259 Q HN 0.571 nan 8.270 nan 0.000 0.444 260 Y N -1.871 118.376 120.300 -0.087 0.000 2.497 260 Y HA 0.041 4.592 4.550 0.001 0.000 0.292 260 Y C 0.766 176.618 175.900 -0.080 0.000 1.137 260 Y CA 0.254 58.296 58.100 -0.097 0.000 1.285 260 Y CB -0.566 37.797 38.460 -0.161 0.000 0.991 260 Y HN -0.034 nan 8.280 nan 0.000 0.556 261 M N 3.352 122.864 119.600 -0.147 0.000 3.759 261 M HA 0.035 4.515 4.480 0.000 0.000 0.190 261 M C 0.886 177.164 176.300 -0.036 0.000 1.478 261 M CA 0.349 55.619 55.300 -0.050 0.000 1.691 261 M CB -0.154 32.359 32.600 -0.146 0.000 1.113 261 M HN 0.332 nan 8.290 nan 0.000 0.542 262 K N -1.391 119.013 120.400 0.007 0.000 2.699 262 K HA -0.056 4.264 4.320 0.000 0.000 0.205 262 K C -0.012 176.590 176.600 0.002 0.000 1.008 262 K CA 0.777 57.066 56.287 0.004 0.000 1.100 262 K CB -0.417 32.095 32.500 0.021 0.000 0.878 262 K HN 0.497 nan 8.250 nan 0.000 0.496 263 N N -0.166 118.534 118.700 -0.001 0.000 2.193 263 N HA 0.056 4.796 4.740 0.000 0.000 0.210 263 N C -1.120 174.385 175.510 -0.009 0.000 1.215 263 N CA -0.250 52.801 53.050 0.001 0.000 0.901 263 N CB 1.346 39.840 38.487 0.013 0.000 1.060 263 N HN -0.084 nan 8.380 nan 0.000 0.508 264 V N 1.791 121.690 119.914 -0.025 0.000 2.357 264 V HA 0.384 4.504 4.120 0.000 0.000 0.284 264 V C -0.242 175.820 176.094 -0.054 0.000 1.018 264 V CA -0.455 61.820 62.300 -0.043 0.000 0.841 264 V CB 1.366 33.155 31.823 -0.057 0.000 0.991 264 V HN 0.243 nan 8.190 nan 0.000 0.437 265 N N 1.707 120.376 118.700 -0.052 0.000 2.297 265 N HA 0.061 4.801 4.740 0.000 0.000 0.247 265 N C 0.727 176.202 175.510 -0.058 0.000 1.138 265 N CA 0.010 53.033 53.050 -0.045 0.000 0.813 265 N CB 0.799 39.269 38.487 -0.027 0.000 1.496 265 N HN 0.526 nan 8.380 nan 0.000 0.480 266 S N 0.471 116.127 115.700 -0.073 0.000 2.632 266 S HA 0.436 4.906 4.470 0.000 0.000 0.271 266 S C 1.684 176.179 174.600 -0.175 0.000 1.260 266 S CA -0.585 57.547 58.200 -0.114 0.000 1.010 266 S CB 0.730 63.871 63.200 -0.097 0.000 0.965 266 S HN 0.078 nan 8.310 nan 0.000 0.534 267 I N 2.405 122.804 120.570 -0.286 0.000 2.194 267 I HA -0.227 3.943 4.170 0.000 0.000 0.246 267 I C 2.234 178.165 176.117 -0.309 0.000 1.093 267 I CA 1.610 62.690 61.300 -0.367 0.000 1.355 267 I CB -0.375 37.243 38.000 -0.637 0.000 1.046 267 I HN 0.780 nan 8.210 nan 0.000 0.413 268 E N 0.692 120.726 120.200 -0.277 0.000 2.147 268 E HA -0.279 4.071 4.350 0.000 0.000 0.199 268 E C 1.566 178.133 176.600 -0.056 0.000 1.005 268 E CA 1.576 57.902 56.400 -0.123 0.000 0.810 268 E CB -0.251 29.415 29.700 -0.057 0.000 0.736 268 E HN 0.494 nan 8.360 nan 0.000 0.460 269 D N 0.329 120.691 120.400 -0.064 0.000 2.354 269 D HA -0.145 4.495 4.640 0.000 0.000 0.216 269 D C 1.635 177.946 176.300 0.018 0.000 0.970 269 D CA 0.610 54.599 54.000 -0.018 0.000 0.905 269 D CB -0.008 40.774 40.800 -0.029 0.000 0.903 269 D HN 0.114 nan 8.370 nan 0.000 0.508 270 L N 0.688 121.890 121.223 -0.035 0.000 2.083 270 L HA -0.114 4.226 4.340 0.000 0.000 0.209 270 L C 1.444 178.560 176.870 0.410 0.000 1.083 270 L CA 1.406 56.263 54.840 0.029 0.000 0.752 270 L CB -0.251 41.489 42.059 -0.532 0.000 0.899 270 L HN -0.172 nan 8.230 nan 0.000 0.433 271 K N 0.936 121.499 120.400 0.272 0.000 3.001 271 K HA 0.203 4.523 4.320 0.000 0.000 0.257 271 K C -0.168 176.524 176.600 0.154 0.000 1.290 271 K CA 0.118 56.575 56.287 0.283 0.000 1.252 271 K CB 0.204 32.853 32.500 0.248 0.000 1.656 271 K HN 0.273 nan 8.250 nan 0.000 0.351 272 K N 0.000 120.485 120.400 0.141 0.000 2.780 272 K HA 0.000 4.320 4.320 0.000 0.000 0.191 272 K CA 0.000 56.338 56.287 0.084 0.000 0.838 272 K CB 0.000 32.536 32.500 0.060 0.000 1.064 272 K HN 0.000 nan 8.250 nan 0.000 0.543