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 1fb1_1_E DATA FIRST_RESID 55 DATA SEQUENCE GERPRSEEDN ELNLPNLAAA YSSILSSLGE NPQRQGLLKT PWRAASAMQF DATA SEQUENCE FTKGYQETIS DVLNDAIFDE DHDEMVIVKD IDMFSMCEHH LVPFVGKVHI DATA SEQUENCE GYLPNKQVLG LSKLARIVEI YSRRLQVQER LTKQIAVAIT EALRPAGVGV DATA SEQUENCE VVEATHMCMV MRGVQKMNSK TVTSTMLGVF REDPKTREEF LTLIRS 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 55 G HA2 0.000 nan 3.960 nan 0.000 0.244 55 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 55 G C 0.000 174.892 174.900 -0.013 0.000 0.946 55 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 56 E N -0.073 120.121 120.200 -0.011 0.000 8.995 56 E HA -0.183 4.168 4.350 0.000 0.000 0.298 56 E C -0.310 176.283 176.600 -0.011 0.000 1.447 56 E CA 0.457 56.853 56.400 -0.006 0.000 2.523 56 E CB -0.233 29.466 29.700 -0.001 0.000 1.154 56 E HN 0.833 nan 8.360 nan 0.000 0.427 57 R N -2.372 118.125 120.500 -0.005 0.000 2.168 57 R HA -0.089 4.251 4.340 0.000 0.000 0.364 57 R C -2.733 173.565 176.300 -0.003 0.000 1.103 57 R CA 0.311 56.407 56.100 -0.005 0.000 0.832 57 R CB -1.627 28.667 30.300 -0.009 0.000 2.561 57 R HN 0.226 nan 8.270 nan 0.000 0.484 58 P HA 0.014 nan 4.420 nan 0.000 0.256 58 P C -0.145 177.168 177.300 0.021 0.000 1.688 58 P CA -0.357 62.755 63.100 0.020 0.000 1.162 58 P CB 0.232 31.941 31.700 0.015 0.000 1.870 59 R N 1.317 121.828 120.500 0.019 0.000 2.543 59 R HA 0.030 4.370 4.340 0.000 0.000 0.280 59 R C 0.338 176.654 176.300 0.027 0.000 0.885 59 R CA 0.364 56.477 56.100 0.021 0.000 1.130 59 R CB -0.652 29.663 30.300 0.025 0.000 0.871 59 R HN 0.412 nan 8.270 nan 0.000 0.424 60 S N 1.359 117.071 115.700 0.020 0.000 2.713 60 S HA 0.241 4.711 4.470 0.000 0.000 0.296 60 S C 0.718 175.332 174.600 0.023 0.000 1.114 60 S CA -0.797 57.413 58.200 0.017 0.000 0.997 60 S CB 1.221 64.427 63.200 0.011 0.000 1.249 60 S HN 0.665 nan 8.310 nan 0.000 0.534 61 E N 1.150 121.361 120.200 0.019 0.000 2.068 61 E HA -0.237 4.113 4.350 0.000 0.000 0.207 61 E C 1.819 178.438 176.600 0.031 0.000 1.032 61 E CA 2.007 58.422 56.400 0.025 0.000 0.839 61 E CB -0.756 28.955 29.700 0.019 0.000 0.758 61 E HN 0.860 nan 8.360 nan 0.000 0.457 62 E N 0.382 120.597 120.200 0.026 0.000 2.150 62 E HA -0.174 4.176 4.350 0.000 0.000 0.193 62 E C 1.133 177.752 176.600 0.031 0.000 0.985 62 E CA 1.013 57.430 56.400 0.028 0.000 0.814 62 E CB 0.086 29.798 29.700 0.021 0.000 0.752 62 E HN 0.108 nan 8.360 nan 0.000 0.466 63 D N 0.204 120.620 120.400 0.027 0.000 2.310 63 D HA -0.096 4.544 4.640 0.000 0.000 0.212 63 D C 1.340 177.663 176.300 0.038 0.000 0.965 63 D CA 0.501 54.517 54.000 0.027 0.000 0.879 63 D CB -0.099 40.713 40.800 0.020 0.000 0.921 63 D HN 0.153 nan 8.370 nan 0.000 0.510 64 N N 0.383 119.111 118.700 0.047 0.000 2.258 64 N HA -0.088 4.652 4.740 0.000 0.000 0.183 64 N C 1.533 177.089 175.510 0.077 0.000 1.029 64 N CA 0.491 53.579 53.050 0.064 0.000 0.857 64 N CB -0.265 38.263 38.487 0.067 0.000 1.008 64 N HN 0.257 nan 8.380 nan 0.000 0.433 65 E N 0.284 120.528 120.200 0.074 0.000 2.267 65 E HA -0.163 4.187 4.350 0.000 0.000 0.197 65 E C 1.549 178.201 176.600 0.088 0.000 0.998 65 E CA 0.521 56.973 56.400 0.087 0.000 0.830 65 E CB 0.043 29.782 29.700 0.066 0.000 0.751 65 E HN 0.097 nan 8.360 nan 0.000 0.491 66 L N 0.957 122.220 121.223 0.066 0.000 2.179 66 L HA -0.005 4.335 4.340 0.000 0.000 0.208 66 L C 1.332 178.235 176.870 0.056 0.000 1.096 66 L CA 1.465 56.339 54.840 0.056 0.000 0.779 66 L CB -0.152 41.929 42.059 0.037 0.000 0.922 66 L HN 0.082 nan 8.230 nan 0.000 0.443 67 N N -1.004 117.729 118.700 0.055 0.000 2.368 67 N HA -0.029 4.711 4.740 0.000 0.000 0.178 67 N C 1.738 177.273 175.510 0.042 0.000 1.076 67 N CA 0.662 53.734 53.050 0.037 0.000 0.889 67 N CB 0.097 38.599 38.487 0.026 0.000 1.040 67 N HN 0.225 nan 8.380 nan 0.000 0.463 68 L N 3.481 124.758 121.223 0.091 0.000 2.030 68 L HA -0.136 4.204 4.340 0.000 0.000 0.222 68 L C -0.865 176.006 176.870 0.002 0.000 1.082 68 L CA 2.328 57.240 54.840 0.120 0.000 0.785 68 L CB -1.406 40.811 42.059 0.262 0.000 0.895 68 L HN 0.097 nan 8.230 nan 0.000 0.439 69 P HA -0.107 nan 4.420 nan 0.000 0.221 69 P C 0.860 178.090 177.300 -0.118 0.000 1.150 69 P CA 1.474 64.577 63.100 0.006 0.000 0.800 69 P CB -0.198 31.643 31.700 0.235 0.000 0.787 70 N N -0.081 118.582 118.700 -0.061 0.000 2.171 70 N HA -0.029 4.711 4.740 0.000 0.000 0.184 70 N C 1.994 177.427 175.510 -0.129 0.000 1.021 70 N CA 0.870 53.875 53.050 -0.074 0.000 0.854 70 N CB -1.040 37.422 38.487 -0.041 0.000 0.994 70 N HN 0.161 nan 8.380 nan 0.000 0.426 71 L N 0.459 121.605 121.223 -0.128 0.000 1.994 71 L HA -0.100 4.240 4.340 0.000 0.000 0.208 71 L C 2.400 179.164 176.870 -0.176 0.000 1.071 71 L CA 1.256 56.013 54.840 -0.139 0.000 0.745 71 L CB -0.747 41.299 42.059 -0.021 0.000 0.892 71 L HN 0.101 nan 8.230 nan 0.000 0.431 72 A N 0.259 122.870 122.820 -0.348 0.000 1.940 72 A HA -0.342 3.978 4.320 0.000 0.000 0.221 72 A C 2.490 179.871 177.584 -0.338 0.000 1.190 72 A CA 2.507 54.172 52.037 -0.621 0.000 0.647 72 A CB -0.928 17.121 19.000 -1.584 0.000 0.821 72 A HN 0.484 nan 8.150 nan 0.000 0.457 73 A N -0.534 122.135 122.820 -0.251 0.000 1.855 73 A HA 0.204 4.524 4.320 0.000 0.000 0.215 73 A C 2.545 180.058 177.584 -0.118 0.000 1.191 73 A CA 2.181 54.134 52.037 -0.140 0.000 0.613 73 A CB -1.190 17.751 19.000 -0.099 0.000 0.829 73 A HN 1.289 nan 8.150 nan 0.000 0.442 74 A N -1.945 120.774 122.820 -0.168 0.000 2.024 74 A HA -0.118 4.202 4.320 0.000 0.000 0.220 74 A C 2.042 179.487 177.584 -0.231 0.000 1.164 74 A CA 1.563 53.471 52.037 -0.214 0.000 0.643 74 A CB -0.719 18.100 19.000 -0.301 0.000 0.806 74 A HN 0.685 nan 8.150 nan 0.000 0.451 75 Y N -1.531 118.699 120.300 -0.116 0.000 2.301 75 Y HA -0.062 4.488 4.550 0.000 0.000 0.295 75 Y C 3.086 178.931 175.900 -0.091 0.000 1.119 75 Y CA 0.890 58.928 58.100 -0.104 0.000 1.162 75 Y CB 0.001 38.381 38.460 -0.134 0.000 1.046 75 Y HN 0.356 nan 8.280 nan 0.000 0.538 76 S N -0.615 115.112 115.700 0.045 0.000 2.400 76 S HA -0.224 4.246 4.470 0.000 0.000 0.232 76 S C 2.221 176.830 174.600 0.014 0.000 1.025 76 S CA 1.369 59.578 58.200 0.013 0.000 0.993 76 S CB -0.542 62.647 63.200 -0.018 0.000 0.808 76 S HN 0.495 nan 8.310 nan 0.000 0.478 77 S N 1.239 116.936 115.700 -0.005 0.000 2.406 77 S HA -0.083 4.387 4.470 0.000 0.000 0.211 77 S C 1.722 176.327 174.600 0.009 0.000 1.045 77 S CA 1.419 59.613 58.200 -0.010 0.000 1.058 77 S CB -0.996 62.181 63.200 -0.038 0.000 1.044 77 S HN 0.546 nan 8.310 nan 0.000 0.413 78 I N 1.649 122.225 120.570 0.011 0.000 2.404 78 I HA -0.370 3.800 4.170 0.000 0.000 0.236 78 I C 2.421 178.565 176.117 0.044 0.000 0.953 78 I CA 2.228 63.551 61.300 0.038 0.000 1.253 78 I CB -0.644 37.415 38.000 0.099 0.000 0.960 78 I HN 0.443 nan 8.210 nan 0.000 0.402 79 L N -0.229 121.026 121.223 0.054 0.000 2.013 79 L HA -0.264 4.076 4.340 0.000 0.000 0.212 79 L C 2.646 179.529 176.870 0.022 0.000 1.073 79 L CA 1.938 56.799 54.840 0.035 0.000 0.753 79 L CB -0.578 41.499 42.059 0.030 0.000 0.890 79 L HN 0.310 nan 8.230 nan 0.000 0.432 80 S N -0.774 114.938 115.700 0.019 0.000 2.345 80 S HA -0.150 4.320 4.470 0.000 0.000 0.220 80 S C 2.020 176.627 174.600 0.011 0.000 1.031 80 S CA 1.454 59.662 58.200 0.013 0.000 0.996 80 S CB -0.254 62.952 63.200 0.010 0.000 0.882 80 S HN 0.320 nan 8.310 nan 0.000 0.445 81 S N 1.431 117.137 115.700 0.010 0.000 2.493 81 S HA 0.107 4.577 4.470 0.000 0.000 0.243 81 S C 1.514 176.121 174.600 0.011 0.000 0.991 81 S CA 0.528 58.733 58.200 0.008 0.000 0.957 81 S CB -0.320 62.882 63.200 0.004 0.000 0.756 81 S HN 0.337 nan 8.310 nan 0.000 0.521 82 L N -0.363 120.869 121.223 0.015 0.000 2.249 82 L HA 0.173 4.513 4.340 0.000 0.000 0.207 82 L C 1.831 178.708 176.870 0.012 0.000 1.090 82 L CA 0.845 55.694 54.840 0.015 0.000 0.802 82 L CB -0.130 41.941 42.059 0.019 0.000 0.947 82 L HN 0.520 nan 8.230 nan 0.000 0.453 83 G N -0.419 108.388 108.800 0.011 0.000 2.183 83 G HA2 -0.189 3.771 3.960 0.000 0.000 0.168 83 G HA3 -0.189 3.771 3.960 0.000 0.000 0.168 83 G C 0.033 174.938 174.900 0.008 0.000 1.008 83 G CA -0.046 45.059 45.100 0.009 0.000 0.677 83 G HN 0.241 nan 8.290 nan 0.000 0.498 84 E N 0.282 120.488 120.200 0.010 0.000 2.790 84 E HA 0.645 4.995 4.350 0.000 0.000 0.256 84 E C 0.085 176.692 176.600 0.010 0.000 1.246 84 E CA -0.616 55.789 56.400 0.009 0.000 1.041 84 E CB 0.530 30.236 29.700 0.010 0.000 1.272 84 E HN 0.258 nan 8.360 nan 0.000 0.603 85 N N 0.120 118.827 118.700 0.011 0.000 2.609 85 N HA 0.358 5.098 4.740 0.000 0.000 0.268 85 N C -2.557 172.962 175.510 0.016 0.000 1.106 85 N CA -1.671 51.386 53.050 0.013 0.000 0.823 85 N CB 1.619 40.113 38.487 0.011 0.000 1.263 85 N HN 0.128 nan 8.380 nan 0.000 0.533 86 P HA -0.098 nan 4.420 nan 0.000 0.231 86 P C 0.518 177.835 177.300 0.029 0.000 1.154 86 P CA 0.859 63.974 63.100 0.025 0.000 0.762 86 P CB 0.347 32.064 31.700 0.028 0.000 0.790 87 Q N -1.294 118.520 119.800 0.024 0.000 2.384 87 Q HA 0.115 4.455 4.340 0.000 0.000 0.207 87 Q C 0.795 176.807 176.000 0.020 0.000 0.904 87 Q CA 0.251 56.069 55.803 0.024 0.000 0.933 87 Q CB -0.068 28.682 28.738 0.020 0.000 1.077 87 Q HN 0.220 nan 8.270 nan 0.000 0.522 88 R N -0.336 120.174 120.500 0.017 0.000 2.980 88 R HA -0.039 4.301 4.340 0.000 0.000 0.285 88 R C 1.144 177.454 176.300 0.016 0.000 1.072 88 R CA 0.199 56.307 56.100 0.013 0.000 1.203 88 R CB 0.145 30.451 30.300 0.010 0.000 1.163 88 R HN 0.205 nan 8.270 nan 0.000 0.545 89 Q N 0.200 120.007 119.800 0.012 0.000 2.137 89 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 89 Q C 1.912 177.920 176.000 0.014 0.000 0.960 89 Q CA 1.574 57.385 55.803 0.013 0.000 0.847 89 Q CB -0.019 28.724 28.738 0.008 0.000 0.915 89 Q HN 0.864 nan 8.270 nan 0.000 0.448 90 G N 0.633 109.439 108.800 0.010 0.000 2.404 90 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 90 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 90 G C 1.098 176.005 174.900 0.012 0.000 1.174 90 G CA 0.346 45.450 45.100 0.007 0.000 0.780 90 G HN 0.258 nan 8.290 nan 0.000 0.537 91 L N 0.329 121.560 121.223 0.014 0.000 2.599 91 L HA 0.293 4.633 4.340 0.000 0.000 0.230 91 L C 2.153 179.046 176.870 0.038 0.000 1.141 91 L CA 0.093 54.944 54.840 0.018 0.000 0.877 91 L CB -0.028 42.038 42.059 0.013 0.000 1.009 91 L HN 0.134 nan 8.230 nan 0.000 0.447 92 L N -0.024 121.225 121.223 0.044 0.000 1.961 92 L HA -0.153 4.187 4.340 0.000 0.000 0.209 92 L C 1.946 178.879 176.870 0.106 0.000 1.075 92 L CA 1.847 56.726 54.840 0.064 0.000 0.749 92 L CB -0.306 41.782 42.059 0.049 0.000 0.890 92 L HN 0.131 nan 8.230 nan 0.000 0.433 93 K N -1.088 119.373 120.400 0.101 0.000 2.476 93 K HA 0.042 4.362 4.320 0.000 0.000 0.196 93 K C 1.504 178.203 176.600 0.166 0.000 1.025 93 K CA 0.382 56.768 56.287 0.165 0.000 1.138 93 K CB 0.005 32.568 32.500 0.103 0.000 0.860 93 K HN 0.412 nan 8.250 nan 0.000 0.515 94 T N 1.769 116.374 114.554 0.085 0.000 2.668 94 T HA -0.072 4.278 4.350 0.000 0.000 0.262 94 T C -1.156 173.524 174.700 -0.034 0.000 1.045 94 T CA 0.915 63.022 62.100 0.011 0.000 1.152 94 T CB -0.847 67.999 68.868 -0.036 0.000 0.864 94 T HN 0.198 nan 8.240 nan 0.000 0.419 95 P HA -0.170 nan 4.420 nan 0.000 0.220 95 P C 0.496 177.587 177.300 -0.347 0.000 1.142 95 P CA 1.419 64.410 63.100 -0.182 0.000 0.801 95 P CB -0.270 31.314 31.700 -0.194 0.000 0.764 96 W N -0.112 121.196 121.300 0.015 0.000 2.678 96 W HA 0.192 4.852 4.660 -0.000 0.000 0.282 96 W C 2.880 179.400 176.519 0.000 0.000 1.137 96 W CA 0.102 57.463 57.345 0.026 0.000 1.515 96 W CB -0.763 28.709 29.460 0.020 0.000 1.101 96 W HN -0.246 nan 8.180 nan 0.000 0.564 97 R N 0.504 121.127 120.500 0.206 0.000 2.103 97 R HA -0.176 4.164 4.340 0.000 0.000 0.242 97 R C 2.154 178.451 176.300 -0.005 0.000 1.142 97 R CA 1.698 57.850 56.100 0.086 0.000 0.960 97 R CB -1.067 29.255 30.300 0.037 0.000 0.858 97 R HN 0.209 nan 8.270 nan 0.000 0.439 98 A N 1.439 124.177 122.820 -0.137 0.000 1.832 98 A HA -0.025 4.295 4.320 0.000 0.000 0.214 98 A C 2.467 179.939 177.584 -0.186 0.000 1.204 98 A CA 1.407 53.233 52.037 -0.351 0.000 0.606 98 A CB -0.924 17.558 19.000 -0.864 0.000 0.849 98 A HN 0.353 nan 8.150 nan 0.000 0.445 99 A N -0.219 122.556 122.820 -0.075 0.000 1.894 99 A HA -0.317 4.003 4.320 0.000 0.000 0.220 99 A C 2.572 180.249 177.584 0.155 0.000 1.237 99 A CA 3.256 55.376 52.037 0.139 0.000 0.660 99 A CB -1.376 17.622 19.000 -0.005 0.000 0.835 99 A HN 0.904 nan 8.150 nan 0.000 0.461 100 S N -0.681 115.115 115.700 0.160 0.000 2.368 100 S HA -0.001 4.469 4.470 0.000 0.000 0.225 100 S C 2.161 176.892 174.600 0.219 0.000 1.030 100 S CA 1.723 60.039 58.200 0.193 0.000 0.999 100 S CB -0.663 62.652 63.200 0.191 0.000 0.844 100 S HN 1.062 nan 8.310 nan 0.000 0.459 101 A N 1.905 124.831 122.820 0.177 0.000 1.849 101 A HA -0.127 4.193 4.320 0.000 0.000 0.217 101 A C 2.279 180.148 177.584 0.474 0.000 1.202 101 A CA 2.261 54.476 52.037 0.297 0.000 0.629 101 A CB -1.138 17.943 19.000 0.135 0.000 0.834 101 A HN 0.624 nan 8.150 nan 0.000 0.447 102 M N 0.001 119.731 119.600 0.216 0.000 2.192 102 M HA -0.241 4.239 4.480 0.000 0.000 0.259 102 M C 2.057 178.553 176.300 0.326 0.000 1.071 102 M CA 1.937 57.364 55.300 0.213 0.000 1.082 102 M CB -0.668 32.043 32.600 0.184 0.000 1.373 102 M HN 0.564 nan 8.290 nan 0.000 0.408 103 Q N -1.742 118.234 119.800 0.295 0.000 2.167 103 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 103 Q C 2.037 178.181 176.000 0.240 0.000 0.970 103 Q CA 1.680 57.624 55.803 0.236 0.000 0.855 103 Q CB -0.396 28.457 28.738 0.191 0.000 0.911 103 Q HN 0.612 nan 8.270 nan 0.000 0.438 104 F N 0.564 120.616 119.950 0.170 0.000 2.051 104 F HA -0.236 4.291 4.527 0.000 0.000 0.296 104 F C 1.502 177.280 175.800 -0.037 0.000 1.122 104 F CA 1.393 59.403 58.000 0.016 0.000 1.201 104 F CB -0.155 38.780 39.000 -0.108 0.000 0.978 104 F HN -0.035 nan 8.300 nan 0.000 0.472 105 F N 0.151 120.229 119.950 0.215 0.000 2.583 105 F HA -0.064 4.463 4.527 0.000 0.000 0.297 105 F C 1.964 177.714 175.800 -0.083 0.000 1.131 105 F CA 1.188 59.234 58.000 0.078 0.000 1.467 105 F CB -1.460 37.594 39.000 0.091 0.000 1.097 105 F HN 0.073 nan 8.300 nan 0.000 0.586 106 T N -3.122 111.475 114.554 0.071 0.000 3.296 106 T HA 0.136 4.486 4.350 0.000 0.000 0.285 106 T C 0.973 175.567 174.700 -0.178 0.000 1.014 106 T CA -0.599 61.417 62.100 -0.139 0.000 0.920 106 T CB -0.456 68.480 68.868 0.114 0.000 1.143 106 T HN 0.409 nan 8.240 nan 0.000 0.522 107 K N 0.525 120.796 120.400 -0.216 0.000 2.522 107 K HA 0.323 4.643 4.320 0.000 0.000 0.194 107 K C 1.659 178.119 176.600 -0.233 0.000 1.026 107 K CA 0.111 56.266 56.287 -0.219 0.000 1.119 107 K CB -0.179 32.090 32.500 -0.385 0.000 0.856 107 K HN 0.286 nan 8.250 nan 0.000 0.513 108 G N -0.176 108.445 108.800 -0.299 0.000 2.986 108 G HA2 -0.021 3.939 3.960 0.000 0.000 0.213 108 G HA3 -0.021 3.939 3.960 0.000 0.000 0.213 108 G C 0.699 175.505 174.900 -0.157 0.000 1.156 108 G CA -0.269 44.677 45.100 -0.258 0.000 0.763 108 G HN 0.304 nan 8.290 nan 0.000 0.547 109 Y N 1.266 121.532 120.300 -0.057 0.000 2.242 109 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 109 Y C 3.039 178.912 175.900 -0.045 0.000 1.137 109 Y CA 1.202 59.281 58.100 -0.034 0.000 1.181 109 Y CB 0.195 38.650 38.460 -0.009 0.000 0.989 109 Y HN 0.310 nan 8.280 nan 0.000 0.527 110 Q N 1.061 120.926 119.800 0.108 0.000 2.466 110 Q HA 0.036 4.376 4.340 0.000 0.000 0.210 110 Q C -0.506 175.489 176.000 -0.008 0.000 0.961 110 Q CA 0.505 56.332 55.803 0.040 0.000 0.953 110 Q CB -0.159 28.593 28.738 0.023 0.000 1.011 110 Q HN 0.484 nan 8.270 nan 0.000 0.516 111 E N 1.037 121.216 120.200 -0.034 0.000 2.221 111 E HA 0.403 4.753 4.350 0.000 0.000 0.268 111 E C -1.020 175.536 176.600 -0.074 0.000 0.933 111 E CA -0.651 55.707 56.400 -0.070 0.000 0.809 111 E CB 1.942 31.572 29.700 -0.117 0.000 1.190 111 E HN -0.037 nan 8.360 nan 0.000 0.406 112 T N 1.856 116.368 114.554 -0.070 0.000 2.824 112 T HA 0.212 4.562 4.350 0.000 0.000 0.282 112 T C 1.460 176.116 174.700 -0.074 0.000 0.993 112 T CA -0.603 61.461 62.100 -0.061 0.000 0.967 112 T CB 0.716 69.566 68.868 -0.029 0.000 0.960 112 T HN 0.536 nan 8.240 nan 0.000 0.441 113 I N 0.604 121.127 120.570 -0.078 0.000 2.335 113 I HA -0.146 4.024 4.170 0.000 0.000 0.251 113 I C 2.193 178.291 176.117 -0.031 0.000 1.129 113 I CA 1.217 62.480 61.300 -0.063 0.000 1.402 113 I CB -0.731 37.260 38.000 -0.015 0.000 1.069 113 I HN 0.428 nan 8.210 nan 0.000 0.424 114 S N 2.305 117.994 115.700 -0.018 0.000 2.414 114 S HA -0.264 4.206 4.470 0.000 0.000 0.225 114 S C 1.762 176.353 174.600 -0.016 0.000 1.041 114 S CA 2.252 60.446 58.200 -0.011 0.000 1.114 114 S CB -0.718 62.478 63.200 -0.007 0.000 1.064 114 S HN 0.766 nan 8.310 nan 0.000 0.420 115 D N 1.194 121.582 120.400 -0.020 0.000 2.144 115 D HA -0.080 4.560 4.640 0.000 0.000 0.199 115 D C 1.951 178.235 176.300 -0.027 0.000 0.984 115 D CA 0.925 54.912 54.000 -0.021 0.000 0.834 115 D CB -0.800 39.987 40.800 -0.022 0.000 0.955 115 D HN 0.319 nan 8.370 nan 0.000 0.465 116 V N 0.569 120.460 119.914 -0.039 0.000 2.469 116 V HA -0.179 3.941 4.120 0.000 0.000 0.251 116 V C 1.805 177.879 176.094 -0.034 0.000 1.064 116 V CA 0.776 63.048 62.300 -0.047 0.000 1.066 116 V CB -0.608 31.171 31.823 -0.073 0.000 0.667 116 V HN 0.093 nan 8.190 nan 0.000 0.461 117 L N -0.516 120.691 121.223 -0.026 0.000 2.341 117 L HA 0.182 4.522 4.340 0.000 0.000 0.185 117 L C 0.738 177.603 176.870 -0.009 0.000 1.091 117 L CA 0.996 55.826 54.840 -0.016 0.000 0.899 117 L CB -0.571 41.483 42.059 -0.009 0.000 1.357 117 L HN 0.544 nan 8.230 nan 0.000 0.535 118 N N -1.310 117.390 118.700 -0.000 0.000 5.219 118 N HA -0.171 4.569 4.740 0.000 0.000 0.370 118 N C -0.798 174.719 175.510 0.011 0.000 1.619 118 N CA 0.772 53.826 53.050 0.006 0.000 2.632 118 N CB -0.457 38.031 38.487 0.002 0.000 0.520 118 N HN 0.685 nan 8.380 nan 0.000 0.698 119 D N -2.078 118.333 120.400 0.018 0.000 2.947 119 D HA -0.119 4.521 4.640 0.000 0.000 0.224 119 D C -0.603 175.717 176.300 0.033 0.000 1.132 119 D CA 1.380 55.394 54.000 0.023 0.000 0.801 119 D CB -1.375 39.434 40.800 0.016 0.000 1.097 119 D HN 0.833 nan 8.370 nan 0.000 0.431 120 A N 0.742 123.587 122.820 0.042 0.000 2.621 120 A HA 0.529 4.849 4.320 0.000 0.000 0.329 120 A C 0.455 178.093 177.584 0.089 0.000 1.458 120 A CA -0.465 51.606 52.037 0.057 0.000 1.052 120 A CB -0.092 18.938 19.000 0.050 0.000 1.142 120 A HN 0.188 nan 8.150 nan 0.000 0.523 121 I N 1.293 121.916 120.570 0.088 0.000 2.775 121 I HA -0.082 4.088 4.170 0.000 0.000 0.290 121 I C 0.624 176.838 176.117 0.160 0.000 1.203 121 I CA 0.208 61.575 61.300 0.112 0.000 1.433 121 I CB 0.002 38.047 38.000 0.076 0.000 1.354 121 I HN 0.593 nan 8.210 nan 0.000 0.579 122 F N 5.954 125.921 119.950 0.029 0.000 2.705 122 F HA 0.118 4.645 4.527 0.000 0.000 0.355 122 F C 1.270 177.089 175.800 0.033 0.000 1.172 122 F CA -0.133 57.886 58.000 0.032 0.000 1.332 122 F CB -0.564 38.450 39.000 0.024 0.000 1.621 122 F HN 0.604 nan 8.300 nan 0.000 0.605 123 D N 0.891 121.223 120.400 -0.114 0.000 2.081 123 D HA -0.200 4.440 4.640 0.000 0.000 0.194 123 D C 1.850 177.985 176.300 -0.274 0.000 0.986 123 D CA 2.329 56.251 54.000 -0.131 0.000 0.837 123 D CB 0.121 40.886 40.800 -0.058 0.000 0.985 123 D HN 0.668 nan 8.370 nan 0.000 0.448 124 E N -0.950 119.067 120.200 -0.305 0.000 3.948 124 E HA -0.349 4.001 4.350 0.000 0.000 0.200 124 E C 0.147 176.671 176.600 -0.126 0.000 1.198 124 E CA 1.347 57.561 56.400 -0.309 0.000 2.232 124 E CB -1.767 27.598 29.700 -0.558 0.000 1.824 124 E HN 0.250 nan 8.360 nan 0.000 0.346 125 D N 0.240 120.573 120.400 -0.110 0.000 2.892 125 D HA -0.108 4.532 4.640 0.000 0.000 0.229 125 D C 0.560 176.888 176.300 0.047 0.000 1.202 125 D CA 1.666 55.647 54.000 -0.033 0.000 1.180 125 D CB -0.630 40.150 40.800 -0.034 0.000 1.200 125 D HN 0.488 nan 8.370 nan 0.000 0.442 126 H N -0.361 118.660 119.070 -0.082 0.000 1.955 126 H HA -0.035 4.521 4.556 0.000 0.000 0.196 126 H C 0.384 175.669 175.328 -0.072 0.000 0.891 126 H CA 0.612 56.617 56.048 -0.072 0.000 1.001 126 H CB 0.542 30.255 29.762 -0.082 0.000 1.195 126 H HN 0.222 nan 8.280 nan 0.000 0.384 127 D N 0.923 121.275 120.400 -0.080 0.000 2.997 127 D HA -0.207 4.433 4.640 0.000 0.000 0.226 127 D C -0.680 175.461 176.300 -0.265 0.000 1.189 127 D CA 0.958 54.870 54.000 -0.148 0.000 0.834 127 D CB -1.584 39.168 40.800 -0.080 0.000 1.105 127 D HN 0.385 nan 8.370 nan 0.000 0.415 128 E N -0.082 119.784 120.200 -0.556 0.000 2.141 128 E HA 0.222 4.572 4.350 0.000 0.000 0.259 128 E C 0.439 176.709 176.600 -0.549 0.000 0.883 128 E CA -1.067 54.993 56.400 -0.567 0.000 0.744 128 E CB 1.049 30.375 29.700 -0.622 0.000 1.150 128 E HN 0.425 nan 8.360 nan 0.000 0.420 129 M N 2.916 122.340 119.600 -0.294 0.000 2.179 129 M HA -0.201 4.279 4.480 0.000 0.000 0.525 129 M C -1.030 175.168 176.300 -0.169 0.000 1.330 129 M CA 0.536 55.723 55.300 -0.189 0.000 0.654 129 M CB -0.004 32.567 32.600 -0.049 0.000 1.948 129 M HN 0.104 nan 8.290 nan 0.000 0.563 130 V N 7.775 127.525 119.914 -0.272 0.000 2.483 130 V HA 0.636 4.756 4.120 0.000 0.000 0.295 130 V C -0.051 176.094 176.094 0.085 0.000 1.035 130 V CA -0.608 61.617 62.300 -0.124 0.000 0.896 130 V CB 1.747 33.405 31.823 -0.275 0.000 0.986 130 V HN 0.756 nan 8.190 nan 0.000 0.447 131 I N 3.826 124.502 120.570 0.177 0.000 2.534 131 I HA 0.486 4.656 4.170 0.000 0.000 0.288 131 I C -0.998 175.249 176.117 0.216 0.000 1.077 131 I CA -0.755 60.702 61.300 0.261 0.000 1.051 131 I CB 2.340 40.507 38.000 0.277 0.000 1.234 131 I HN 0.279 nan 8.210 nan 0.000 0.425 132 V N 6.366 126.412 119.914 0.220 0.000 2.350 132 V HA 0.416 4.536 4.120 0.000 0.000 0.285 132 V C 0.021 176.202 176.094 0.145 0.000 1.014 132 V CA -0.642 61.747 62.300 0.149 0.000 0.831 132 V CB 1.272 33.163 31.823 0.112 0.000 1.000 132 V HN 0.792 nan 8.190 nan 0.000 0.433 133 K N 2.001 122.479 120.400 0.131 0.000 2.380 133 K HA 0.618 4.938 4.320 0.000 0.000 0.243 133 K C 0.011 176.621 176.600 0.018 0.000 1.071 133 K CA -0.857 55.525 56.287 0.158 0.000 0.942 133 K CB 0.679 33.338 32.500 0.265 0.000 1.324 133 K HN 0.296 nan 8.250 nan 0.000 0.517 134 D N -0.064 120.307 120.400 -0.049 0.000 2.839 134 D HA -0.198 4.442 4.640 0.000 0.000 0.229 134 D C -0.568 175.638 176.300 -0.156 0.000 1.170 134 D CA 0.987 54.915 54.000 -0.120 0.000 0.698 134 D CB -1.144 39.672 40.800 0.027 0.000 1.067 134 D HN 0.435 nan 8.370 nan 0.000 0.422 135 I N 1.628 122.070 120.570 -0.212 0.000 2.578 135 I HA -0.052 4.118 4.170 0.000 0.000 0.286 135 I C 1.139 177.125 176.117 -0.218 0.000 1.126 135 I CA 0.256 61.459 61.300 -0.162 0.000 1.380 135 I CB 0.353 38.269 38.000 -0.140 0.000 1.408 135 I HN -0.178 nan 8.210 nan 0.000 0.532 136 D N 7.924 128.206 120.400 -0.197 0.000 2.443 136 D HA 0.159 4.799 4.640 0.000 0.000 0.239 136 D C -0.123 175.833 176.300 -0.573 0.000 1.136 136 D CA 0.496 54.328 54.000 -0.279 0.000 0.879 136 D CB 1.266 41.969 40.800 -0.162 0.000 1.195 136 D HN 0.421 nan 8.370 nan 0.000 0.443 137 M N 2.298 121.497 119.600 -0.670 0.000 2.572 137 M HA 0.483 4.963 4.480 0.000 0.000 0.299 137 M C -2.069 173.710 176.300 -0.869 0.000 1.205 137 M CA -0.719 54.073 55.300 -0.845 0.000 0.876 137 M CB 2.034 34.418 32.600 -0.360 0.000 1.728 137 M HN 0.220 nan 8.290 nan 0.000 0.458 138 F N 0.751 120.628 119.950 -0.121 0.000 2.607 138 F HA 0.710 5.237 4.527 0.000 0.000 0.322 138 F C -0.504 175.146 175.800 -0.251 0.000 1.176 138 F CA -0.743 57.166 58.000 -0.152 0.000 0.977 138 F CB 1.162 40.121 39.000 -0.068 0.000 1.242 138 F HN 0.536 nan 8.300 nan 0.000 0.465 139 S N 2.543 118.036 115.700 -0.344 0.000 2.732 139 S HA 0.835 5.305 4.470 0.000 0.000 0.293 139 S C -1.365 172.977 174.600 -0.431 0.000 1.159 139 S CA -0.717 57.184 58.200 -0.498 0.000 0.847 139 S CB 1.553 64.207 63.200 -0.910 0.000 1.169 139 S HN 0.543 nan 8.310 nan 0.000 0.501 140 M N 2.191 121.664 119.600 -0.212 0.000 2.227 140 M HA 0.333 4.813 4.480 0.000 0.000 0.335 140 M C -0.389 175.996 176.300 0.141 0.000 1.053 140 M CA -0.478 54.822 55.300 0.001 0.000 0.973 140 M CB 0.627 33.264 32.600 0.061 0.000 1.623 140 M HN 0.824 nan 8.290 nan 0.000 0.434 141 C N 5.092 124.530 119.300 0.231 0.000 2.648 141 C HA 0.105 4.565 4.460 0.000 0.000 0.415 141 C C 1.666 176.728 174.990 0.121 0.000 1.366 141 C CA -0.044 59.101 59.018 0.211 0.000 1.756 141 C CB -0.468 27.405 27.740 0.222 0.000 2.549 141 C HN 1.011 nan 8.230 nan 0.000 0.597 142 E N 2.743 122.999 120.200 0.092 0.000 2.502 142 E HA -0.076 4.274 4.350 0.000 0.000 0.194 142 E C 0.848 177.585 176.600 0.230 0.000 1.062 142 E CA 0.813 57.313 56.400 0.167 0.000 0.867 142 E CB -0.167 29.659 29.700 0.209 0.000 0.888 142 E HN 0.969 nan 8.360 nan 0.000 0.510 143 H N -0.070 118.913 119.070 -0.145 0.000 2.439 143 H HA 0.141 4.697 4.556 0.000 0.000 0.299 143 H C 1.223 176.313 175.328 -0.396 0.000 1.033 143 H CA 0.846 56.688 56.048 -0.345 0.000 1.348 143 H CB 0.345 29.751 29.762 -0.594 0.000 1.449 143 H HN 0.359 nan 8.280 nan 0.000 0.544 144 H N -0.051 119.131 119.070 0.187 0.000 2.986 144 H HA 0.219 4.775 4.556 0.000 0.000 0.267 144 H C 0.366 175.745 175.328 0.085 0.000 1.072 144 H CA 0.083 56.198 56.048 0.113 0.000 1.202 144 H CB 1.419 31.239 29.762 0.096 0.000 1.535 144 H HN 0.108 nan 8.280 nan 0.000 0.522 145 L N 1.436 122.765 121.223 0.176 0.000 3.512 145 L HA -0.172 4.168 4.340 0.000 0.000 0.446 145 L C -0.997 175.937 176.870 0.106 0.000 1.290 145 L CA -0.090 54.823 54.840 0.122 0.000 0.871 145 L CB -1.809 40.304 42.059 0.091 0.000 1.767 145 L HN -0.001 nan 8.230 nan 0.000 0.855 146 V N -0.923 119.082 119.914 0.153 0.000 2.448 146 V HA 0.484 4.604 4.120 0.000 0.000 0.295 146 V C -1.774 174.387 176.094 0.112 0.000 1.025 146 V CA -1.763 60.600 62.300 0.106 0.000 0.859 146 V CB 1.812 33.704 31.823 0.114 0.000 0.988 146 V HN -0.033 nan 8.190 nan 0.000 0.431 147 P HA 0.083 nan 4.420 nan 0.000 0.267 147 P C -0.949 176.434 177.300 0.139 0.000 1.195 147 P CA 0.334 63.477 63.100 0.072 0.000 0.773 147 P CB 0.102 31.846 31.700 0.073 0.000 0.837 148 F N 0.967 120.900 119.950 -0.029 0.000 2.573 148 F HA 0.678 5.205 4.527 0.000 0.000 0.316 148 F C -1.754 174.028 175.800 -0.030 0.000 1.148 148 F CA -1.416 56.504 58.000 -0.133 0.000 0.940 148 F CB 0.820 39.495 39.000 -0.542 0.000 1.214 148 F HN 0.062 nan 8.300 nan 0.000 0.448 149 V N 2.456 122.509 119.914 0.232 0.000 2.876 149 V HA 1.066 5.186 4.120 0.000 0.000 0.312 149 V C -0.042 176.150 176.094 0.163 0.000 1.085 149 V CA -0.150 62.233 62.300 0.137 0.000 0.945 149 V CB 0.891 32.797 31.823 0.137 0.000 1.017 149 V HN 1.467 nan 8.190 nan 0.000 0.428 150 G N 2.431 111.274 108.800 0.072 0.000 2.474 150 G HA2 0.535 4.495 3.960 0.000 0.000 0.234 150 G HA3 0.535 4.495 3.960 0.000 0.000 0.234 150 G C -1.713 173.170 174.900 -0.029 0.000 1.204 150 G CA -0.734 44.407 45.100 0.069 0.000 0.939 150 G HN 0.644 nan 8.290 nan 0.000 0.491 151 K N -0.972 119.417 120.400 -0.017 0.000 2.443 151 K HA 0.756 5.076 4.320 0.000 0.000 0.251 151 K C -1.440 175.054 176.600 -0.176 0.000 0.972 151 K CA -0.804 55.395 56.287 -0.146 0.000 0.833 151 K CB 3.071 35.472 32.500 -0.165 0.000 1.317 151 K HN 0.333 nan 8.250 nan 0.000 0.441 152 V N 1.601 121.321 119.914 -0.324 0.000 2.656 152 V HA 0.381 4.501 4.120 0.000 0.000 0.307 152 V C -1.213 174.633 176.094 -0.414 0.000 1.051 152 V CA -0.965 61.207 62.300 -0.213 0.000 0.893 152 V CB 1.616 33.379 31.823 -0.100 0.000 0.999 152 V HN 0.720 nan 8.190 nan 0.000 0.426 153 H N 3.532 122.646 119.070 0.073 0.000 2.569 153 H HA 0.841 5.397 4.556 0.000 0.000 0.357 153 H C -0.729 174.720 175.328 0.202 0.000 1.153 153 H CA -0.651 55.466 56.048 0.115 0.000 1.193 153 H CB 1.888 31.695 29.762 0.074 0.000 1.602 153 H HN 0.519 nan 8.280 nan 0.000 0.523 154 I N 0.825 121.595 120.570 0.333 0.000 2.752 154 I HA 0.604 4.774 4.170 0.000 0.000 0.295 154 I C -0.297 175.999 176.117 0.298 0.000 1.219 154 I CA -0.836 60.610 61.300 0.244 0.000 1.030 154 I CB 2.631 40.673 38.000 0.069 0.000 1.259 154 I HN 0.759 nan 8.210 nan 0.000 0.423 155 G N 3.927 112.775 108.800 0.080 0.000 2.696 155 G HA2 0.781 4.741 3.960 0.000 0.000 0.295 155 G HA3 0.781 4.741 3.960 0.000 0.000 0.295 155 G C -1.822 173.059 174.900 -0.032 0.000 1.398 155 G CA -0.576 44.618 45.100 0.156 0.000 0.920 155 G HN 0.753 nan 8.290 nan 0.000 0.492 156 Y N -1.517 118.738 120.300 -0.076 0.000 2.840 156 Y HA 0.775 5.325 4.550 0.000 0.000 0.324 156 Y C -1.570 174.384 175.900 0.090 0.000 1.378 156 Y CA -1.696 56.361 58.100 -0.072 0.000 1.077 156 Y CB 1.692 40.081 38.460 -0.119 0.000 1.361 156 Y HN 0.387 nan 8.280 nan 0.000 0.459 157 L N 2.572 123.813 121.223 0.031 0.000 2.408 157 L HA 0.476 4.816 4.340 0.000 0.000 0.257 157 L C -2.723 174.110 176.870 -0.062 0.000 1.053 157 L CA -1.892 52.894 54.840 -0.090 0.000 0.922 157 L CB 1.465 43.538 42.059 0.023 0.000 1.261 157 L HN 0.343 nan 8.230 nan 0.000 0.458 158 P HA -0.033 nan 4.420 nan 0.000 0.259 158 P C -0.322 176.976 177.300 -0.005 0.000 1.163 158 P CA 0.572 63.669 63.100 -0.005 0.000 0.760 158 P CB 0.836 32.515 31.700 -0.035 0.000 0.762 159 N N 2.903 121.619 118.700 0.027 0.000 2.349 159 N HA 0.091 4.831 4.740 0.000 0.000 0.216 159 N C 0.964 176.435 175.510 -0.064 0.000 1.025 159 N CA 0.865 53.914 53.050 -0.002 0.000 1.074 159 N CB 0.178 38.683 38.487 0.031 0.000 1.323 159 N HN 0.227 nan 8.380 nan 0.000 0.560 160 K N -0.948 119.401 120.400 -0.084 0.000 2.402 160 K HA 0.272 4.592 4.320 0.000 0.000 0.203 160 K C -0.440 175.915 176.600 -0.408 0.000 1.077 160 K CA 0.116 56.209 56.287 -0.323 0.000 1.051 160 K CB 1.116 33.542 32.500 -0.124 0.000 0.907 160 K HN 0.223 nan 8.250 nan 0.000 0.554 161 Q N 0.473 120.232 119.800 -0.068 0.000 2.375 161 Q HA 0.433 4.773 4.340 0.000 0.000 0.271 161 Q C -1.389 174.673 176.000 0.102 0.000 1.074 161 Q CA -0.647 55.184 55.803 0.045 0.000 0.808 161 Q CB 3.255 32.080 28.738 0.145 0.000 1.327 161 Q HN -0.169 nan 8.270 nan 0.000 0.441 162 V N 2.790 122.774 119.914 0.116 0.000 2.445 162 V HA 0.225 4.345 4.120 0.000 0.000 0.283 162 V C -0.939 175.244 176.094 0.148 0.000 1.014 162 V CA -0.770 61.649 62.300 0.197 0.000 0.852 162 V CB 1.277 33.185 31.823 0.141 0.000 1.021 162 V HN 0.671 nan 8.190 nan 0.000 0.435 163 L N 4.597 125.888 121.223 0.114 0.000 2.559 163 L HA 0.463 4.803 4.340 0.000 0.000 0.282 163 L C 1.173 178.077 176.870 0.056 0.000 1.232 163 L CA 0.943 55.806 54.840 0.039 0.000 0.885 163 L CB 0.530 42.552 42.059 -0.061 0.000 1.131 163 L HN 0.758 nan 8.230 nan 0.000 0.498 164 G N 4.557 113.380 108.800 0.039 0.000 2.391 164 G HA2 0.150 4.110 3.960 0.000 0.000 0.234 164 G HA3 0.150 4.110 3.960 0.000 0.000 0.234 164 G C 0.816 175.737 174.900 0.035 0.000 1.284 164 G CA -0.252 44.870 45.100 0.038 0.000 0.873 164 G HN 0.817 nan 8.290 nan 0.000 0.549 165 L N 2.389 123.639 121.223 0.045 0.000 1.956 165 L HA -0.191 4.149 4.340 0.000 0.000 0.216 165 L C 3.223 180.108 176.870 0.025 0.000 1.073 165 L CA 2.509 57.377 54.840 0.047 0.000 0.762 165 L CB -0.916 41.173 42.059 0.050 0.000 0.889 165 L HN 0.579 nan 8.230 nan 0.000 0.433 166 S N -0.601 115.110 115.700 0.019 0.000 2.389 166 S HA -0.257 4.213 4.470 0.000 0.000 0.231 166 S C 1.941 176.540 174.600 -0.002 0.000 1.052 166 S CA 1.406 59.612 58.200 0.009 0.000 1.053 166 S CB -0.378 62.826 63.200 0.007 0.000 0.886 166 S HN 0.309 nan 8.310 nan 0.000 0.456 167 K N 1.364 121.762 120.400 -0.004 0.000 2.089 167 K HA -0.077 4.243 4.320 0.000 0.000 0.210 167 K C 1.985 178.569 176.600 -0.027 0.000 1.048 167 K CA 1.061 57.338 56.287 -0.017 0.000 0.926 167 K CB -1.079 31.411 32.500 -0.016 0.000 0.714 167 K HN 0.393 nan 8.250 nan 0.000 0.448 168 L N 0.564 121.771 121.223 -0.028 0.000 2.043 168 L HA -0.210 4.130 4.340 0.000 0.000 0.212 168 L C 2.525 179.377 176.870 -0.029 0.000 1.075 168 L CA 1.649 56.465 54.840 -0.040 0.000 0.752 168 L CB -0.631 41.408 42.059 -0.033 0.000 0.891 168 L HN 0.142 nan 8.230 nan 0.000 0.432 169 A N -0.516 122.290 122.820 -0.023 0.000 2.014 169 A HA -0.173 4.147 4.320 0.000 0.000 0.218 169 A C 2.333 179.898 177.584 -0.032 0.000 1.163 169 A CA 1.299 53.319 52.037 -0.029 0.000 0.652 169 A CB -0.383 18.604 19.000 -0.021 0.000 0.808 169 A HN 0.266 nan 8.150 nan 0.000 0.449 170 R N 0.540 121.021 120.500 -0.031 0.000 2.092 170 R HA 0.033 4.373 4.340 0.000 0.000 0.231 170 R C 1.687 177.949 176.300 -0.063 0.000 1.119 170 R CA 1.566 57.639 56.100 -0.045 0.000 0.970 170 R CB -0.697 29.576 30.300 -0.043 0.000 0.864 170 R HN 0.566 nan 8.270 nan 0.000 0.440 171 I N -0.309 120.235 120.570 -0.044 0.000 2.142 171 I HA -0.266 3.904 4.170 0.000 0.000 0.240 171 I C 1.996 178.125 176.117 0.020 0.000 1.078 171 I CA 1.280 62.566 61.300 -0.023 0.000 1.343 171 I CB -0.458 37.556 38.000 0.022 0.000 1.046 171 I HN -0.041 nan 8.210 nan 0.000 0.405 172 V N 1.102 121.027 119.914 0.019 0.000 2.469 172 V HA -0.297 3.823 4.120 0.000 0.000 0.251 172 V C 2.472 178.559 176.094 -0.012 0.000 1.064 172 V CA 2.271 64.584 62.300 0.022 0.000 1.066 172 V CB -0.765 31.034 31.823 -0.041 0.000 0.667 172 V HN 0.540 nan 8.190 nan 0.000 0.461 173 E N -0.014 120.157 120.200 -0.048 0.000 2.216 173 E HA -0.101 4.249 4.350 0.000 0.000 0.192 173 E C 2.087 178.617 176.600 -0.117 0.000 0.988 173 E CA 0.798 57.163 56.400 -0.058 0.000 0.834 173 E CB -0.091 29.587 29.700 -0.037 0.000 0.772 173 E HN 0.628 nan 8.360 nan 0.000 0.479 174 I N 0.031 120.480 120.570 -0.200 0.000 2.439 174 I HA -0.205 3.965 4.170 0.000 0.000 0.251 174 I C 1.398 177.306 176.117 -0.349 0.000 1.139 174 I CA 0.946 62.046 61.300 -0.333 0.000 1.438 174 I CB -0.141 37.556 38.000 -0.505 0.000 1.085 174 I HN 0.213 nan 8.210 nan 0.000 0.427 175 Y N 0.262 120.526 120.300 -0.060 0.000 2.490 175 Y HA -0.094 4.456 4.550 0.000 0.000 0.285 175 Y C 2.827 178.688 175.900 -0.066 0.000 1.117 175 Y CA 0.711 58.782 58.100 -0.047 0.000 1.262 175 Y CB 0.005 38.452 38.460 -0.021 0.000 1.043 175 Y HN 0.178 nan 8.280 nan 0.000 0.553 176 S N -0.033 115.694 115.700 0.044 0.000 2.439 176 S HA -0.029 4.441 4.470 0.000 0.000 0.224 176 S C 1.319 175.872 174.600 -0.077 0.000 1.029 176 S CA -0.023 58.160 58.200 -0.030 0.000 0.946 176 S CB -0.175 62.982 63.200 -0.071 0.000 0.797 176 S HN 0.130 nan 8.310 nan 0.000 0.504 177 R N 2.328 122.763 120.500 -0.109 0.000 4.860 177 R HA 0.358 4.698 4.340 0.000 0.000 0.191 177 R C -0.313 175.788 176.300 -0.332 0.000 1.936 177 R CA 0.148 56.145 56.100 -0.173 0.000 1.609 177 R CB -0.441 29.720 30.300 -0.232 0.000 1.392 177 R HN 0.482 nan 8.270 nan 0.000 0.844 178 R N -0.482 119.849 120.500 -0.282 0.000 2.692 178 R HA 0.300 4.640 4.340 0.000 0.000 0.269 178 R C -0.979 175.276 176.300 -0.074 0.000 1.030 178 R CA -1.072 54.747 56.100 -0.469 0.000 0.882 178 R CB 1.143 31.189 30.300 -0.424 0.000 1.250 178 R HN 0.042 nan 8.270 nan 0.000 0.465 179 L N 2.806 124.103 121.223 0.123 0.000 2.500 179 L HA 0.124 4.464 4.340 0.000 0.000 0.272 179 L C 0.320 177.305 176.870 0.190 0.000 1.149 179 L CA 0.369 55.322 54.840 0.188 0.000 0.897 179 L CB -0.031 42.177 42.059 0.247 0.000 1.178 179 L HN 0.392 nan 8.230 nan 0.000 0.473 180 Q N 2.533 122.436 119.800 0.172 0.000 3.017 180 Q HA 0.691 5.031 4.340 0.000 0.000 0.299 180 Q C -1.232 174.885 176.000 0.196 0.000 1.046 180 Q CA -0.788 55.132 55.803 0.194 0.000 0.821 180 Q CB 3.115 31.975 28.738 0.204 0.000 1.481 180 Q HN 0.316 nan 8.270 nan 0.000 0.494 181 V N 1.249 121.266 119.914 0.171 0.000 2.711 181 V HA 0.097 4.217 4.120 0.000 0.000 0.304 181 V C 0.875 177.019 176.094 0.083 0.000 1.097 181 V CA -0.348 61.991 62.300 0.066 0.000 0.906 181 V CB 1.843 33.695 31.823 0.049 0.000 1.015 181 V HN 0.779 nan 8.190 nan 0.000 0.427 182 Q N 2.160 121.944 119.800 -0.026 0.000 2.133 182 Q HA -0.274 4.066 4.340 0.000 0.000 0.208 182 Q C 1.563 177.588 176.000 0.041 0.000 0.991 182 Q CA 2.703 58.512 55.803 0.010 0.000 0.867 182 Q CB 0.291 28.942 28.738 -0.145 0.000 0.911 182 Q HN 0.883 nan 8.270 nan 0.000 0.417 183 E N 0.032 120.239 120.200 0.012 0.000 2.033 183 E HA -0.237 4.113 4.350 0.000 0.000 0.199 183 E C 1.861 178.470 176.600 0.015 0.000 1.011 183 E CA 1.603 58.011 56.400 0.013 0.000 0.815 183 E CB -0.300 29.406 29.700 0.009 0.000 0.755 183 E HN 0.266 nan 8.360 nan 0.000 0.451 184 R N 0.673 121.186 120.500 0.023 0.000 2.080 184 R HA -0.132 4.208 4.340 0.000 0.000 0.236 184 R C 2.384 178.672 176.300 -0.020 0.000 1.137 184 R CA 1.410 57.514 56.100 0.006 0.000 0.943 184 R CB -0.663 29.656 30.300 0.032 0.000 0.846 184 R HN 0.307 nan 8.270 nan 0.000 0.431 185 L N 1.181 122.425 121.223 0.033 0.000 2.137 185 L HA -0.198 4.142 4.340 0.000 0.000 0.213 185 L C 1.669 178.528 176.870 -0.019 0.000 1.085 185 L CA 2.268 57.128 54.840 0.032 0.000 0.760 185 L CB -0.680 41.471 42.059 0.154 0.000 0.893 185 L HN 0.376 nan 8.230 nan 0.000 0.434 186 T N -0.436 114.122 114.554 0.007 0.000 2.701 186 T HA -0.228 4.122 4.350 0.000 0.000 0.263 186 T C 1.824 176.489 174.700 -0.059 0.000 1.040 186 T CA 1.707 63.805 62.100 -0.003 0.000 1.147 186 T CB -0.088 68.794 68.868 0.024 0.000 0.865 186 T HN 0.316 nan 8.240 nan 0.000 0.426 187 K N 0.932 121.291 120.400 -0.070 0.000 2.032 187 K HA -0.173 4.147 4.320 0.000 0.000 0.209 187 K C 2.475 178.967 176.600 -0.180 0.000 1.048 187 K CA 1.390 57.620 56.287 -0.096 0.000 0.927 187 K CB -0.106 32.352 32.500 -0.069 0.000 0.712 187 K HN 0.399 nan 8.250 nan 0.000 0.441 188 Q N 0.484 120.110 119.800 -0.290 0.000 2.045 188 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 188 Q C 2.264 177.905 176.000 -0.598 0.000 0.991 188 Q CA 2.010 57.464 55.803 -0.581 0.000 0.851 188 Q CB -0.351 27.764 28.738 -1.037 0.000 0.911 188 Q HN 0.416 nan 8.270 nan 0.000 0.418 189 I N 0.931 121.242 120.570 -0.433 0.000 2.069 189 I HA -0.340 3.830 4.170 0.000 0.000 0.237 189 I C 2.552 178.602 176.117 -0.111 0.000 1.053 189 I CA 1.261 62.474 61.300 -0.145 0.000 1.311 189 I CB -0.694 37.280 38.000 -0.043 0.000 1.030 189 I HN 0.223 nan 8.210 nan 0.000 0.398 190 A N 0.245 122.992 122.820 -0.123 0.000 1.958 190 A HA -0.189 4.131 4.320 0.000 0.000 0.221 190 A C 2.426 179.940 177.584 -0.116 0.000 1.178 190 A CA 2.049 54.012 52.037 -0.123 0.000 0.642 190 A CB -0.994 17.936 19.000 -0.116 0.000 0.816 190 A HN 0.304 nan 8.150 nan 0.000 0.453 191 V N -0.465 119.379 119.914 -0.116 0.000 2.229 191 V HA -0.202 3.918 4.120 0.000 0.000 0.243 191 V C 3.059 179.123 176.094 -0.050 0.000 1.042 191 V CA 1.921 64.171 62.300 -0.083 0.000 1.000 191 V CB -1.293 30.476 31.823 -0.090 0.000 0.637 191 V HN 0.638 nan 8.190 nan 0.000 0.446 192 A N -0.374 122.433 122.820 -0.022 0.000 2.009 192 A HA -0.277 4.043 4.320 0.000 0.000 0.222 192 A C 2.136 179.718 177.584 -0.004 0.000 1.175 192 A CA 2.447 54.515 52.037 0.052 0.000 0.651 192 A CB -0.683 18.444 19.000 0.212 0.000 0.815 192 A HN 0.568 nan 8.150 nan 0.000 0.459 193 I N -1.256 119.282 120.570 -0.054 0.000 2.333 193 I HA -0.158 4.012 4.170 0.000 0.000 0.246 193 I C 2.567 178.623 176.117 -0.102 0.000 1.106 193 I CA 1.543 62.776 61.300 -0.113 0.000 1.411 193 I CB -0.773 37.112 38.000 -0.192 0.000 1.082 193 I HN 0.292 nan 8.210 nan 0.000 0.420 194 T N 0.602 115.105 114.554 -0.085 0.000 2.622 194 T HA -0.212 4.138 4.350 0.000 0.000 0.266 194 T C 1.668 176.350 174.700 -0.031 0.000 1.047 194 T CA 1.532 63.597 62.100 -0.058 0.000 1.159 194 T CB -0.391 68.447 68.868 -0.050 0.000 0.863 194 T HN 0.381 nan 8.240 nan 0.000 0.422 195 E N 1.372 121.558 120.200 -0.022 0.000 2.013 195 E HA -0.158 4.192 4.350 0.000 0.000 0.202 195 E C 2.444 179.044 176.600 -0.001 0.000 1.018 195 E CA 1.237 57.635 56.400 -0.004 0.000 0.834 195 E CB -0.350 29.353 29.700 0.005 0.000 0.770 195 E HN 0.474 nan 8.360 nan 0.000 0.459 196 A N 0.108 122.925 122.820 -0.006 0.000 2.259 196 A HA -0.069 4.251 4.320 0.000 0.000 0.212 196 A C 1.702 179.283 177.584 -0.005 0.000 1.178 196 A CA 0.981 53.015 52.037 -0.004 0.000 0.734 196 A CB -0.206 18.788 19.000 -0.009 0.000 0.774 196 A HN 0.197 nan 8.150 nan 0.000 0.481 197 L N -3.280 117.937 121.223 -0.010 0.000 3.500 197 L HA 0.186 4.526 4.340 0.000 0.000 0.320 197 L C 0.113 177.005 176.870 0.037 0.000 1.205 197 L CA -0.557 54.288 54.840 0.008 0.000 1.117 197 L CB 0.404 42.435 42.059 -0.048 0.000 1.542 197 L HN 0.230 nan 8.230 nan 0.000 0.622 198 R N 0.676 121.192 120.500 0.025 0.000 2.955 198 R HA -0.179 4.161 4.340 0.000 0.000 0.239 198 R C -2.394 173.936 176.300 0.051 0.000 0.848 198 R CA 0.199 56.320 56.100 0.035 0.000 0.586 198 R CB -1.767 28.559 30.300 0.044 0.000 1.098 198 R HN 0.271 nan 8.270 nan 0.000 0.499 199 P HA 0.236 nan 4.420 nan 0.000 0.286 199 P C 0.170 177.513 177.300 0.072 0.000 1.292 199 P CA -0.232 62.922 63.100 0.090 0.000 0.842 199 P CB 1.369 33.166 31.700 0.160 0.000 1.207 200 A N 0.493 123.361 122.820 0.079 0.000 1.933 200 A HA 0.279 4.599 4.320 0.000 0.000 0.218 200 A C 1.158 178.801 177.584 0.098 0.000 1.175 200 A CA 1.739 53.817 52.037 0.069 0.000 0.628 200 A CB -1.209 17.822 19.000 0.051 0.000 0.814 200 A HN 0.776 nan 8.150 nan 0.000 0.444 201 G N -2.245 106.636 108.800 0.136 0.000 2.733 201 G HA2 0.503 4.463 3.960 0.000 0.000 0.297 201 G HA3 0.503 4.463 3.960 0.000 0.000 0.297 201 G C -1.446 173.408 174.900 -0.076 0.000 1.452 201 G CA -0.146 45.059 45.100 0.174 0.000 0.940 201 G HN 0.452 nan 8.290 nan 0.000 0.547 202 V N -0.036 119.657 119.914 -0.369 0.000 2.864 202 V HA 0.986 5.106 4.120 0.000 0.000 0.314 202 V C 0.481 175.900 176.094 -1.126 0.000 1.073 202 V CA -0.191 61.706 62.300 -0.670 0.000 0.956 202 V CB 2.237 33.864 31.823 -0.326 0.000 1.023 202 V HN 1.503 nan 8.190 nan 0.000 0.435 203 G N 1.573 109.653 108.800 -1.200 0.000 2.513 203 G HA2 0.563 4.523 3.960 0.000 0.000 0.282 203 G HA3 0.563 4.523 3.960 0.000 0.000 0.282 203 G C -1.672 172.951 174.900 -0.463 0.000 1.397 203 G CA -0.278 44.263 45.100 -0.933 0.000 1.291 203 G HN 0.518 nan 8.290 nan 0.000 0.596 204 V N 2.308 122.145 119.914 -0.128 0.000 2.459 204 V HA 0.752 4.872 4.120 0.000 0.000 0.295 204 V C -0.235 175.965 176.094 0.178 0.000 1.029 204 V CA -0.891 61.443 62.300 0.057 0.000 0.874 204 V CB 1.748 33.565 31.823 -0.010 0.000 0.985 204 V HN 0.854 nan 8.190 nan 0.000 0.438 205 V N 6.500 126.582 119.914 0.280 0.000 2.525 205 V HA 0.712 4.832 4.120 0.000 0.000 0.299 205 V C -0.944 175.303 176.094 0.256 0.000 1.034 205 V CA -0.230 62.218 62.300 0.245 0.000 0.863 205 V CB 2.017 33.981 31.823 0.234 0.000 0.999 205 V HN 0.586 nan 8.190 nan 0.000 0.423 206 V N 7.031 127.050 119.914 0.174 0.000 2.459 206 V HA 0.640 4.760 4.120 0.000 0.000 0.295 206 V C -0.238 175.948 176.094 0.154 0.000 1.029 206 V CA -0.432 61.963 62.300 0.159 0.000 0.874 206 V CB 1.725 33.625 31.823 0.128 0.000 0.985 206 V HN 1.040 nan 8.190 nan 0.000 0.438 207 E N 3.869 124.171 120.200 0.171 0.000 2.246 207 E HA 0.860 5.210 4.350 0.000 0.000 0.266 207 E C -0.908 175.786 176.600 0.157 0.000 0.880 207 E CA -0.882 55.605 56.400 0.145 0.000 0.762 207 E CB 2.450 32.234 29.700 0.140 0.000 1.180 207 E HN 0.777 nan 8.360 nan 0.000 0.416 208 A N 2.056 124.986 122.820 0.183 0.000 2.574 208 A HA 0.635 4.955 4.320 0.000 0.000 0.297 208 A C -0.532 177.221 177.584 0.282 0.000 1.062 208 A CA -0.694 51.490 52.037 0.245 0.000 0.686 208 A CB 1.848 21.081 19.000 0.389 0.000 1.285 208 A HN 0.685 nan 8.150 nan 0.000 0.403 209 T N -0.400 114.312 114.554 0.263 0.000 2.799 209 T HA 0.593 4.943 4.350 0.000 0.000 0.286 209 T C -0.242 174.666 174.700 0.348 0.000 0.973 209 T CA -0.267 61.984 62.100 0.251 0.000 1.035 209 T CB 0.173 69.133 68.868 0.153 0.000 0.932 209 T HN 0.585 nan 8.240 nan 0.000 0.469 210 H N 3.304 122.414 119.070 0.068 0.000 2.487 210 H HA 0.282 4.838 4.556 0.000 0.000 0.333 210 H C 0.465 175.839 175.328 0.077 0.000 1.114 210 H CA -0.939 55.161 56.048 0.087 0.000 1.310 210 H CB 1.707 31.462 29.762 -0.012 0.000 1.462 210 H HN 0.530 nan 8.280 nan 0.000 0.516 211 M N 1.542 121.250 119.600 0.181 0.000 2.514 211 M HA -0.021 4.459 4.480 0.000 0.000 0.258 211 M C 1.793 178.128 176.300 0.058 0.000 1.119 211 M CA 0.676 56.039 55.300 0.105 0.000 1.111 211 M CB 0.193 32.845 32.600 0.087 0.000 1.390 211 M HN 0.620 nan 8.290 nan 0.000 0.475 212 C N -0.539 118.801 119.300 0.066 0.000 2.432 212 C HA -0.137 4.323 4.460 0.000 0.000 0.277 212 C C 2.520 177.461 174.990 -0.082 0.000 1.249 212 C CA 0.767 59.731 59.018 -0.089 0.000 1.725 212 C CB -1.115 26.551 27.740 -0.123 0.000 2.028 212 C HN 0.527 nan 8.230 nan 0.000 0.477 213 M N 0.618 120.222 119.600 0.006 0.000 2.150 213 M HA -0.119 4.361 4.480 0.000 0.000 0.260 213 M C 2.404 178.705 176.300 0.001 0.000 1.088 213 M CA 1.405 56.702 55.300 -0.006 0.000 1.108 213 M CB -0.920 31.681 32.600 0.003 0.000 1.263 213 M HN 0.166 nan 8.290 nan 0.000 0.431 214 V N 0.561 120.491 119.914 0.027 0.000 2.453 214 V HA -0.381 3.739 4.120 0.000 0.000 0.270 214 V C 1.959 178.062 176.094 0.014 0.000 1.143 214 V CA 1.872 64.189 62.300 0.028 0.000 1.128 214 V CB -0.527 31.326 31.823 0.051 0.000 0.711 214 V HN 0.455 nan 8.190 nan 0.000 0.463 215 M N -1.663 117.939 119.600 0.004 0.000 2.697 215 M HA 0.224 4.704 4.480 0.000 0.000 0.168 215 M C 1.209 177.500 176.300 -0.016 0.000 1.462 215 M CA 0.197 55.495 55.300 -0.004 0.000 1.395 215 M CB -0.160 32.437 32.600 -0.005 0.000 0.849 215 M HN 0.217 nan 8.290 nan 0.000 0.492 216 R N 0.502 120.983 120.500 -0.032 0.000 3.073 216 R HA 0.265 4.605 4.340 0.000 0.000 0.290 216 R C 1.014 177.292 176.300 -0.038 0.000 1.130 216 R CA 0.309 56.386 56.100 -0.038 0.000 1.186 216 R CB -0.667 29.596 30.300 -0.062 0.000 1.166 216 R HN 0.651 nan 8.270 nan 0.000 0.563 217 G N -0.747 108.034 108.800 -0.031 0.000 5.218 217 G HA2 -0.403 3.557 3.960 0.000 0.000 0.342 217 G HA3 -0.403 3.557 3.960 0.000 0.000 0.342 217 G C 0.255 175.147 174.900 -0.012 0.000 1.391 217 G CA 1.194 46.282 45.100 -0.021 0.000 1.096 217 G HN 1.538 nan 8.290 nan 0.000 0.831 218 V N -2.486 117.420 119.914 -0.013 0.000 2.811 218 V HA 0.618 4.738 4.120 0.000 0.000 0.266 218 V C 0.263 176.353 176.094 -0.007 0.000 0.872 218 V CA 0.488 62.783 62.300 -0.008 0.000 0.992 218 V CB 0.343 32.162 31.823 -0.007 0.000 1.016 218 V HN 1.391 nan 8.190 nan 0.000 0.496 219 Q N 1.128 120.925 119.800 -0.005 0.000 1.964 219 Q HA -0.123 4.217 4.340 0.000 0.000 0.149 219 Q C -0.060 175.941 176.000 0.002 0.000 0.877 219 Q CA 1.316 57.119 55.803 -0.001 0.000 1.064 219 Q CB -0.872 27.867 28.738 0.001 0.000 1.414 219 Q HN 0.824 nan 8.270 nan 0.000 0.347 220 K N 2.194 122.595 120.400 0.001 0.000 2.299 220 K HA 0.257 4.577 4.320 0.000 0.000 0.268 220 K C -0.280 176.325 176.600 0.009 0.000 1.075 220 K CA -0.581 55.707 56.287 0.002 0.000 0.936 220 K CB 0.783 33.280 32.500 -0.005 0.000 1.228 220 K HN 0.443 nan 8.250 nan 0.000 0.454 221 M N 1.571 121.179 119.600 0.013 0.000 2.012 221 M HA 0.093 4.573 4.480 0.000 0.000 0.248 221 M C 0.664 176.974 176.300 0.017 0.000 1.238 221 M CA 1.059 56.372 55.300 0.022 0.000 0.980 221 M CB 0.154 32.767 32.600 0.023 0.000 1.346 221 M HN 0.840 nan 8.290 nan 0.000 0.511 222 N N -1.146 117.568 118.700 0.023 0.000 2.927 222 N HA -0.193 4.547 4.740 0.000 0.000 0.220 222 N C -0.137 175.380 175.510 0.012 0.000 0.845 222 N CA 1.082 54.143 53.050 0.018 0.000 1.089 222 N CB -1.330 37.163 38.487 0.011 0.000 0.994 222 N HN 0.739 nan 8.380 nan 0.000 0.616 223 S N 1.385 117.088 115.700 0.005 0.000 3.570 223 S HA 0.129 4.599 4.470 0.000 0.000 0.259 223 S C 0.008 174.594 174.600 -0.022 0.000 1.150 223 S CA 0.200 58.390 58.200 -0.017 0.000 1.139 223 S CB 0.029 63.211 63.200 -0.030 0.000 1.624 223 S HN 0.142 nan 8.310 nan 0.000 0.525 224 K N 2.750 123.145 120.400 -0.008 0.000 2.262 224 K HA 0.208 4.528 4.320 0.000 0.000 0.282 224 K C 0.339 176.920 176.600 -0.032 0.000 1.066 224 K CA -0.178 56.113 56.287 0.007 0.000 0.901 224 K CB 0.966 33.484 32.500 0.030 0.000 1.089 224 K HN 0.656 nan 8.250 nan 0.000 0.476 225 T N 0.154 114.665 114.554 -0.072 0.000 2.743 225 T HA 0.323 4.673 4.350 0.000 0.000 0.292 225 T C -0.078 174.600 174.700 -0.036 0.000 0.972 225 T CA -0.775 61.263 62.100 -0.104 0.000 0.967 225 T CB 0.617 69.333 68.868 -0.253 0.000 0.926 225 T HN 0.090 nan 8.240 nan 0.000 0.459 226 V N 5.243 125.148 119.914 -0.015 0.000 2.481 226 V HA 0.650 4.770 4.120 0.000 0.000 0.286 226 V C 0.671 176.776 176.094 0.018 0.000 1.042 226 V CA -0.731 61.580 62.300 0.018 0.000 0.928 226 V CB 1.581 33.415 31.823 0.017 0.000 0.986 226 V HN 1.136 nan 8.190 nan 0.000 0.462 227 T N 0.483 115.062 114.554 0.042 0.000 2.906 227 T HA 0.591 4.941 4.350 0.000 0.000 0.302 227 T C -0.226 174.512 174.700 0.064 0.000 1.002 227 T CA -0.616 61.508 62.100 0.040 0.000 0.988 227 T CB 1.266 70.152 68.868 0.031 0.000 0.972 227 T HN 0.699 nan 8.240 nan 0.000 0.447 228 S N 1.958 117.697 115.700 0.065 0.000 2.730 228 S HA 0.839 5.309 4.470 0.000 0.000 0.284 228 S C -0.118 174.522 174.600 0.066 0.000 1.153 228 S CA -0.881 57.374 58.200 0.093 0.000 0.995 228 S CB 1.651 64.918 63.200 0.113 0.000 1.058 228 S HN 0.965 nan 8.310 nan 0.000 0.552 229 T N 1.414 116.008 114.554 0.066 0.000 4.307 229 T HA 0.303 4.653 4.350 0.000 0.000 0.339 229 T C -1.352 173.347 174.700 -0.002 0.000 0.801 229 T CA -0.564 61.550 62.100 0.024 0.000 0.962 229 T CB -0.086 68.780 68.868 -0.004 0.000 1.110 229 T HN 0.573 nan 8.240 nan 0.000 0.466 230 M N 4.444 124.057 119.600 0.021 0.000 2.478 230 M HA 0.666 5.146 4.480 0.000 0.000 0.327 230 M C -0.557 175.741 176.300 -0.003 0.000 1.187 230 M CA -0.798 54.514 55.300 0.018 0.000 1.022 230 M CB 1.403 34.082 32.600 0.130 0.000 1.629 230 M HN 0.479 nan 8.290 nan 0.000 0.461 231 L N 0.013 121.221 121.223 -0.025 0.000 2.434 231 L HA 0.710 5.050 4.340 0.000 0.000 0.260 231 L C 0.789 177.691 176.870 0.054 0.000 0.983 231 L CA -0.455 54.379 54.840 -0.011 0.000 0.820 231 L CB 2.146 44.164 42.059 -0.068 0.000 1.361 231 L HN 0.963 nan 8.230 nan 0.000 0.410 232 G N 1.155 109.987 108.800 0.053 0.000 2.622 232 G HA2 -0.310 3.650 3.960 0.000 0.000 0.307 232 G HA3 -0.310 3.650 3.960 0.000 0.000 0.307 232 G C 0.876 175.840 174.900 0.106 0.000 1.226 232 G CA 0.283 45.427 45.100 0.073 0.000 0.997 232 G HN 0.434 nan 8.290 nan 0.000 0.551 233 V N 0.465 120.458 119.914 0.131 0.000 2.380 233 V HA -0.170 3.950 4.120 0.000 0.000 0.251 233 V C 2.632 178.765 176.094 0.066 0.000 1.063 233 V CA 3.086 65.435 62.300 0.081 0.000 1.055 233 V CB -0.825 31.035 31.823 0.063 0.000 0.657 233 V HN 0.473 nan 8.190 nan 0.000 0.455 234 F N 0.095 120.014 119.950 -0.051 0.000 2.146 234 F HA -0.094 4.433 4.527 0.000 0.000 0.298 234 F C 2.585 178.367 175.800 -0.030 0.000 1.096 234 F CA 1.878 59.842 58.000 -0.060 0.000 1.275 234 F CB -0.530 38.398 39.000 -0.121 0.000 1.008 234 F HN -0.036 nan 8.300 nan 0.000 0.480 235 R N 0.177 120.779 120.500 0.170 0.000 2.062 235 R HA -0.153 4.187 4.340 0.000 0.000 0.231 235 R C 2.063 178.394 176.300 0.053 0.000 1.136 235 R CA 1.914 58.068 56.100 0.091 0.000 0.948 235 R CB -0.165 30.174 30.300 0.064 0.000 0.845 235 R HN 0.247 nan 8.270 nan 0.000 0.430 236 E N 0.217 120.442 120.200 0.041 0.000 2.022 236 E HA -0.085 4.265 4.350 0.000 0.000 0.190 236 E C 0.062 176.660 176.600 -0.003 0.000 0.973 236 E CA 0.584 56.994 56.400 0.017 0.000 0.816 236 E CB 0.010 29.718 29.700 0.014 0.000 0.781 236 E HN 0.167 nan 8.360 nan 0.000 0.456 237 D N 1.051 121.438 120.400 -0.022 0.000 2.349 237 D HA -0.033 4.607 4.640 0.000 0.000 0.266 237 D C -1.726 174.529 176.300 -0.075 0.000 1.293 237 D CA -1.296 52.672 54.000 -0.053 0.000 0.926 237 D CB 1.114 41.867 40.800 -0.079 0.000 1.090 237 D HN 0.020 nan 8.370 nan 0.000 0.502 238 P HA -0.009 nan 4.420 nan 0.000 0.235 238 P C 0.786 178.052 177.300 -0.057 0.000 1.177 238 P CA 0.161 63.237 63.100 -0.041 0.000 0.785 238 P CB 0.542 32.233 31.700 -0.016 0.000 0.885 239 K N -0.556 119.804 120.400 -0.066 0.000 2.486 239 K HA 0.079 4.399 4.320 0.000 0.000 0.194 239 K C 1.656 178.193 176.600 -0.104 0.000 1.033 239 K CA 0.791 57.039 56.287 -0.066 0.000 1.004 239 K CB -0.623 31.844 32.500 -0.055 0.000 0.798 239 K HN 0.117 nan 8.250 nan 0.000 0.495 240 T N 0.412 114.866 114.554 -0.167 0.000 3.021 240 T HA 0.010 4.360 4.350 0.000 0.000 0.245 240 T C 1.916 176.395 174.700 -0.368 0.000 1.028 240 T CA 0.448 62.370 62.100 -0.297 0.000 1.139 240 T CB 0.270 68.892 68.868 -0.410 0.000 0.884 240 T HN 0.202 nan 8.240 nan 0.000 0.457 241 R N 1.450 121.785 120.500 -0.276 0.000 2.066 241 R HA -0.012 4.328 4.340 0.000 0.000 0.232 241 R C 2.267 178.591 176.300 0.040 0.000 1.131 241 R CA 1.746 57.781 56.100 -0.108 0.000 0.955 241 R CB -0.155 30.147 30.300 0.003 0.000 0.851 241 R HN 0.389 nan 8.270 nan 0.000 0.432 242 E N 0.094 120.291 120.200 -0.005 0.000 2.265 242 E HA -0.252 4.098 4.350 0.000 0.000 0.196 242 E C 1.636 178.239 176.600 0.005 0.000 0.996 242 E CA 1.340 57.744 56.400 0.007 0.000 0.832 242 E CB 0.076 29.769 29.700 -0.013 0.000 0.756 242 E HN 0.545 nan 8.360 nan 0.000 0.491 243 E N -0.543 119.653 120.200 -0.006 0.000 2.122 243 E HA -0.143 4.207 4.350 0.000 0.000 0.190 243 E C 1.787 178.426 176.600 0.065 0.000 0.977 243 E CA 0.477 56.878 56.400 0.000 0.000 0.820 243 E CB -0.212 29.465 29.700 -0.040 0.000 0.770 243 E HN 0.270 nan 8.360 nan 0.000 0.462 244 F N 1.926 121.838 119.950 -0.064 0.000 2.026 244 F HA -0.187 4.340 4.527 0.000 0.000 0.296 244 F C 1.874 177.696 175.800 0.038 0.000 1.133 244 F CA 1.652 59.674 58.000 0.036 0.000 1.188 244 F CB -0.601 38.491 39.000 0.153 0.000 0.968 244 F HN -0.002 nan 8.300 nan 0.000 0.476 245 L N 0.042 121.201 121.223 -0.106 0.000 2.079 245 L HA -0.230 4.110 4.340 0.000 0.000 0.210 245 L C 2.361 179.111 176.870 -0.201 0.000 1.081 245 L CA 1.955 56.641 54.840 -0.257 0.000 0.752 245 L CB -1.657 40.355 42.059 -0.078 0.000 0.896 245 L HN 0.408 nan 8.230 nan 0.000 0.433 246 T N -3.068 111.423 114.554 -0.104 0.000 3.160 246 T HA -0.017 4.333 4.350 0.000 0.000 0.257 246 T C 1.427 176.077 174.700 -0.085 0.000 1.147 246 T CA 0.334 62.384 62.100 -0.082 0.000 1.064 246 T CB 0.194 69.034 68.868 -0.046 0.000 0.949 246 T HN 0.115 nan 8.240 nan 0.000 0.526 247 L N 0.980 122.136 121.223 -0.113 0.000 2.609 247 L HA 0.515 4.855 4.340 0.000 0.000 0.230 247 L C 1.300 178.097 176.870 -0.122 0.000 1.064 247 L CA 0.177 54.971 54.840 -0.078 0.000 0.873 247 L CB 0.169 42.221 42.059 -0.013 0.000 1.139 247 L HN 0.510 nan 8.230 nan 0.000 0.490 248 I N -2.869 117.543 120.570 -0.264 0.000 3.309 248 I HA 0.146 4.316 4.170 0.000 0.000 0.287 248 I C 0.870 176.840 176.117 -0.246 0.000 1.221 248 I CA 0.357 61.480 61.300 -0.296 0.000 1.575 248 I CB -0.542 37.111 38.000 -0.579 0.000 1.254 248 I HN 0.175 nan 8.210 nan 0.000 0.600 249 R N 0.902 121.318 120.500 -0.140 0.000 3.246 249 R HA 0.266 4.606 4.340 0.000 0.000 0.144 249 R C 0.256 176.525 176.300 -0.051 0.000 0.772 249 R CA 0.614 56.653 56.100 -0.102 0.000 1.364 249 R CB 0.431 30.668 30.300 -0.105 0.000 1.665 249 R HN 0.594 nan 8.270 nan 0.000 0.520 250 S N 0.000 115.676 115.700 -0.040 0.000 2.498 250 S HA 0.000 4.470 4.470 0.000 0.000 0.327 250 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 250 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517