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 1fbx_1_N DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.105 63.100 0.009 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 S N 1.494 117.200 115.700 0.009 0.000 5.436 2 S HA 0.359 4.829 4.470 -0.000 0.000 0.141 2 S C -0.901 173.706 174.600 0.012 0.000 1.082 2 S CA 0.084 58.291 58.200 0.011 0.000 1.393 2 S CB -0.096 63.106 63.200 0.004 0.000 2.010 2 S HN 0.264 nan 8.310 nan 0.000 0.610 3 L N 2.150 123.372 121.223 -0.002 0.000 2.309 3 L HA 0.703 5.043 4.340 -0.000 0.000 0.261 3 L C -0.206 176.652 176.870 -0.021 0.000 1.021 3 L CA -0.763 54.070 54.840 -0.011 0.000 0.823 3 L CB 2.109 44.142 42.059 -0.042 0.000 1.366 3 L HN 0.538 nan 8.230 nan 0.000 0.423 4 S N -0.451 115.231 115.700 -0.030 0.000 2.687 4 S HA 0.391 4.861 4.470 -0.000 0.000 0.283 4 S C 0.621 175.180 174.600 -0.069 0.000 1.170 4 S CA -0.694 57.487 58.200 -0.031 0.000 1.008 4 S CB 1.859 65.057 63.200 -0.003 0.000 1.026 4 S HN 0.647 nan 8.310 nan 0.000 0.541 5 K N 0.948 121.317 120.400 -0.052 0.000 1.977 5 K HA -0.179 4.141 4.320 -0.000 0.000 0.218 5 K C 2.004 178.539 176.600 -0.110 0.000 1.051 5 K CA 2.187 58.435 56.287 -0.065 0.000 0.953 5 K CB -0.545 31.932 32.500 -0.038 0.000 0.727 5 K HN 0.642 nan 8.250 nan 0.000 0.445 6 E N 0.873 121.014 120.200 -0.099 0.000 2.048 6 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 6 E C 2.034 178.397 176.600 -0.396 0.000 1.021 6 E CA 1.755 58.066 56.400 -0.147 0.000 0.825 6 E CB -0.695 28.995 29.700 -0.017 0.000 0.756 6 E HN 0.408 nan 8.360 nan 0.000 0.454 7 A N 0.913 123.420 122.820 -0.521 0.000 1.958 7 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 7 A C 2.373 179.636 177.584 -0.535 0.000 1.178 7 A CA 2.602 54.159 52.037 -0.800 0.000 0.642 7 A CB -0.996 17.786 19.000 -0.364 0.000 0.816 7 A HN 0.309 nan 8.150 nan 0.000 0.453 8 A N -0.648 121.983 122.820 -0.315 0.000 1.897 8 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 8 A C 2.181 179.642 177.584 -0.205 0.000 1.181 8 A CA 1.328 53.231 52.037 -0.223 0.000 0.620 8 A CB -0.520 18.398 19.000 -0.136 0.000 0.821 8 A HN 0.466 nan 8.150 nan 0.000 0.443 9 L N -0.436 120.673 121.223 -0.190 0.000 2.017 9 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 9 L C 2.573 179.354 176.870 -0.147 0.000 1.073 9 L CA 1.215 55.970 54.840 -0.142 0.000 0.745 9 L CB -0.627 41.370 42.059 -0.103 0.000 0.894 9 L HN 0.252 nan 8.230 nan 0.000 0.432 10 V N -0.537 119.266 119.914 -0.185 0.000 2.255 10 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 10 V C 2.505 178.564 176.094 -0.058 0.000 1.051 10 V CA 2.290 64.544 62.300 -0.077 0.000 1.018 10 V CB -0.862 30.912 31.823 -0.081 0.000 0.641 10 V HN 0.531 nan 8.190 nan 0.000 0.445 11 H N 0.508 119.361 119.070 -0.362 0.000 2.353 11 H HA -0.197 4.359 4.556 -0.000 0.000 0.298 11 H C 2.236 177.449 175.328 -0.191 0.000 1.103 11 H CA 2.406 58.186 56.048 -0.447 0.000 1.293 11 H CB -0.147 29.055 29.762 -0.934 0.000 1.372 11 H HN 0.546 nan 8.280 nan 0.000 0.501 12 E N -0.330 119.628 120.200 -0.403 0.000 2.031 12 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 12 E C 2.415 178.881 176.600 -0.224 0.000 0.994 12 E CA 0.871 57.062 56.400 -0.347 0.000 0.800 12 E CB -0.248 29.334 29.700 -0.198 0.000 0.752 12 E HN 0.616 nan 8.360 nan 0.000 0.447 13 A N 0.917 123.655 122.820 -0.136 0.000 1.978 13 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 13 A C 2.128 179.679 177.584 -0.055 0.000 1.170 13 A CA 1.082 53.076 52.037 -0.073 0.000 0.636 13 A CB -0.518 18.461 19.000 -0.035 0.000 0.810 13 A HN 0.154 nan 8.150 nan 0.000 0.448 14 L N -0.672 120.524 121.223 -0.045 0.000 2.179 14 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 14 L C 2.306 179.159 176.870 -0.029 0.000 1.096 14 L CA 0.748 55.597 54.840 0.015 0.000 0.779 14 L CB -0.256 41.900 42.059 0.162 0.000 0.922 14 L HN 0.265 nan 8.230 nan 0.000 0.443 15 V N -0.509 119.322 119.914 -0.139 0.000 2.719 15 V HA -0.091 4.029 4.120 -0.000 0.000 0.252 15 V C 2.656 178.701 176.094 -0.081 0.000 1.065 15 V CA 1.265 63.494 62.300 -0.119 0.000 1.086 15 V CB -0.738 30.948 31.823 -0.229 0.000 0.700 15 V HN 0.393 nan 8.190 nan 0.000 0.467 16 A N 0.845 123.610 122.820 -0.092 0.000 1.858 16 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 16 A C 2.310 179.872 177.584 -0.036 0.000 1.190 16 A CA 1.911 53.911 52.037 -0.061 0.000 0.617 16 A CB -0.455 18.507 19.000 -0.062 0.000 0.827 16 A HN 0.435 nan 8.150 nan 0.000 0.443 17 R N -1.128 119.354 120.500 -0.030 0.000 2.280 17 R HA 0.202 4.542 4.340 -0.000 0.000 0.207 17 R C 1.149 177.444 176.300 -0.008 0.000 1.043 17 R CA 0.749 56.839 56.100 -0.016 0.000 1.006 17 R CB -0.480 29.812 30.300 -0.013 0.000 0.885 17 R HN 0.871 nan 8.270 nan 0.000 0.467 18 G N 0.501 109.296 108.800 -0.008 0.000 2.289 18 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.280 18 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.280 18 G C 0.046 174.957 174.900 0.019 0.000 1.089 18 G CA 0.018 45.122 45.100 0.005 0.000 0.939 18 G HN 0.331 nan 8.290 nan 0.000 0.499 19 L N -0.727 120.513 121.223 0.028 0.000 3.202 19 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 19 L C 0.626 177.548 176.870 0.086 0.000 1.268 19 L CA -0.458 54.406 54.840 0.040 0.000 1.034 19 L CB 0.364 42.434 42.059 0.018 0.000 1.407 19 L HN 0.143 nan 8.230 nan 0.000 0.581 20 E N 0.643 120.907 120.200 0.107 0.000 2.283 20 E HA 0.282 4.632 4.350 -0.000 0.000 0.267 20 E C -0.241 176.446 176.600 0.145 0.000 1.045 20 E CA -0.234 56.275 56.400 0.182 0.000 0.884 20 E CB 1.672 31.505 29.700 0.222 0.000 1.106 20 E HN -0.078 nan 8.360 nan 0.000 0.408 21 T N 4.020 118.674 114.554 0.167 0.000 2.769 21 T HA 0.145 4.495 4.350 -0.000 0.000 0.293 21 T C -2.281 172.463 174.700 0.072 0.000 0.931 21 T CA -1.009 61.149 62.100 0.097 0.000 1.139 21 T CB 0.176 69.087 68.868 0.071 0.000 0.881 21 T HN 0.083 nan 8.240 nan 0.000 0.532 22 P HA 0.012 nan 4.420 nan 0.000 0.227 22 P C -0.824 176.485 177.300 0.015 0.000 1.036 22 P CA 0.208 63.323 63.100 0.026 0.000 1.080 22 P CB -0.065 31.638 31.700 0.005 0.000 1.046 23 L N 3.853 125.097 121.223 0.034 0.000 2.304 23 L HA 0.566 4.906 4.340 -0.000 0.000 0.268 23 L C 0.747 177.626 176.870 0.015 0.000 1.010 23 L CA -0.664 54.189 54.840 0.021 0.000 0.813 23 L CB 1.426 43.511 42.059 0.043 0.000 1.315 23 L HN 0.145 nan 8.230 nan 0.000 0.445 24 R N 0.539 121.039 120.500 -0.001 0.000 2.621 24 R HA 0.524 4.864 4.340 -0.000 0.000 0.292 24 R C -2.342 173.951 176.300 -0.012 0.000 0.969 24 R CA -1.716 54.380 56.100 -0.007 0.000 0.887 24 R CB 1.400 31.688 30.300 -0.021 0.000 1.180 24 R HN 0.379 nan 8.270 nan 0.000 0.450 25 P HA 0.004 nan 4.420 nan 0.000 0.260 25 P C -2.019 175.256 177.300 -0.042 0.000 1.172 25 P CA -0.714 62.378 63.100 -0.015 0.000 0.760 25 P CB 0.338 32.034 31.700 -0.008 0.000 0.773 26 P HA -0.215 nan 4.420 nan 0.000 0.224 26 P C 0.718 177.926 177.300 -0.153 0.000 1.138 26 P CA 0.880 63.932 63.100 -0.079 0.000 0.780 26 P CB -0.034 31.640 31.700 -0.043 0.000 0.755 27 V N -3.408 116.439 119.914 -0.111 0.000 0.672 27 V HA -0.333 3.787 4.120 -0.000 0.000 0.092 27 V C 0.751 176.805 176.094 -0.065 0.000 1.066 27 V CA 2.251 64.480 62.300 -0.119 0.000 3.159 27 V CB -2.143 29.543 31.823 -0.228 0.000 0.346 27 V HN 0.457 nan 8.190 nan 0.000 0.322 28 H N 1.249 120.328 119.070 0.015 0.000 2.529 28 H HA 0.720 5.276 4.556 -0.000 0.000 0.348 28 H C -0.327 175.012 175.328 0.017 0.000 1.152 28 H CA -0.880 55.178 56.048 0.015 0.000 1.202 28 H CB 0.530 30.301 29.762 0.015 0.000 1.562 28 H HN 0.592 nan 8.280 nan 0.000 0.515 29 E N 2.543 122.867 120.200 0.207 0.000 1.943 29 E HA -0.041 4.309 4.350 -0.000 0.000 0.254 29 E C -0.436 176.280 176.600 0.193 0.000 1.239 29 E CA 0.042 56.528 56.400 0.144 0.000 1.027 29 E CB -0.110 29.642 29.700 0.087 0.000 1.087 29 E HN 0.519 nan 8.360 nan 0.000 0.437 30 M N 2.732 122.465 119.600 0.223 0.000 2.188 30 M HA 0.101 4.581 4.480 -0.000 0.000 0.357 30 M C -0.101 176.264 176.300 0.109 0.000 1.204 30 M CA -0.597 54.825 55.300 0.202 0.000 1.095 30 M CB 0.810 33.561 32.600 0.252 0.000 1.604 30 M HN 0.127 nan 8.290 nan 0.000 0.464 31 D N 2.930 123.381 120.400 0.085 0.000 2.378 31 D HA -0.002 4.638 4.640 -0.000 0.000 0.238 31 D C 0.471 176.811 176.300 0.066 0.000 1.180 31 D CA 0.429 54.467 54.000 0.064 0.000 0.895 31 D CB 0.827 41.657 40.800 0.050 0.000 1.192 31 D HN 0.718 nan 8.370 nan 0.000 0.438 32 N N 1.069 119.803 118.700 0.058 0.000 2.109 32 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 32 N C 1.103 176.653 175.510 0.066 0.000 1.034 32 N CA 0.955 54.042 53.050 0.061 0.000 0.846 32 N CB -0.064 38.455 38.487 0.054 0.000 1.010 32 N HN 0.518 nan 8.380 nan 0.000 0.425 33 E N -0.799 119.437 120.200 0.060 0.000 2.267 33 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 33 E C 1.368 178.006 176.600 0.063 0.000 0.998 33 E CA 1.131 57.570 56.400 0.064 0.000 0.830 33 E CB -0.039 29.693 29.700 0.052 0.000 0.751 33 E HN 0.345 nan 8.360 nan 0.000 0.491 34 T N 0.148 114.738 114.554 0.061 0.000 2.851 34 T HA -0.033 4.317 4.350 -0.000 0.000 0.262 34 T C 1.757 176.503 174.700 0.077 0.000 1.043 34 T CA 0.572 62.709 62.100 0.061 0.000 1.140 34 T CB 0.001 68.906 68.868 0.061 0.000 0.872 34 T HN 0.095 nan 8.240 nan 0.000 0.446 35 R N 1.093 121.645 120.500 0.087 0.000 2.073 35 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 35 R C 2.584 178.950 176.300 0.109 0.000 1.134 35 R CA 1.224 57.385 56.100 0.101 0.000 0.952 35 R CB -0.157 30.200 30.300 0.096 0.000 0.850 35 R HN 0.345 nan 8.270 nan 0.000 0.433 36 K N 0.289 120.750 120.400 0.102 0.000 2.020 36 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 36 K C 2.229 178.896 176.600 0.112 0.000 1.050 36 K CA 2.102 58.454 56.287 0.108 0.000 0.929 36 K CB -0.217 32.347 32.500 0.107 0.000 0.714 36 K HN 0.216 nan 8.250 nan 0.000 0.443 37 S N 0.820 116.577 115.700 0.095 0.000 2.453 37 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 37 S C 1.956 176.585 174.600 0.048 0.000 1.005 37 S CA 0.587 58.824 58.200 0.063 0.000 0.949 37 S CB -0.281 62.934 63.200 0.025 0.000 0.774 37 S HN 0.195 nan 8.310 nan 0.000 0.510 38 L N 0.309 121.576 121.223 0.073 0.000 2.240 38 L HA 0.191 4.531 4.340 -0.000 0.000 0.211 38 L C 2.271 179.243 176.870 0.170 0.000 1.106 38 L CA 0.798 55.687 54.840 0.082 0.000 0.793 38 L CB -0.281 41.849 42.059 0.117 0.000 0.927 38 L HN 0.352 nan 8.230 nan 0.000 0.446 39 I N -0.800 119.880 120.570 0.183 0.000 2.494 39 I HA -0.120 4.050 4.170 -0.000 0.000 0.250 39 I C 2.699 178.902 176.117 0.142 0.000 1.112 39 I CA 0.748 62.184 61.300 0.227 0.000 1.438 39 I CB -0.333 37.771 38.000 0.173 0.000 1.111 39 I HN 0.118 nan 8.210 nan 0.000 0.431 40 A N 1.177 124.048 122.820 0.084 0.000 1.978 40 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 40 A C 2.377 179.975 177.584 0.023 0.000 1.170 40 A CA 1.986 54.054 52.037 0.052 0.000 0.636 40 A CB -1.325 17.722 19.000 0.078 0.000 0.810 40 A HN 0.467 nan 8.150 nan 0.000 0.448 41 G N -1.645 107.147 108.800 -0.013 0.000 2.402 41 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 41 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 41 G C 1.487 176.323 174.900 -0.107 0.000 1.162 41 G CA 0.957 46.000 45.100 -0.095 0.000 0.777 41 G HN 0.682 nan 8.290 nan 0.000 0.539 42 H N -0.423 118.659 119.070 0.020 0.000 2.423 42 H HA 0.052 4.608 4.556 -0.000 0.000 0.297 42 H C 2.663 178.001 175.328 0.017 0.000 1.075 42 H CA 1.034 57.095 56.048 0.022 0.000 1.342 42 H CB 0.001 29.784 29.762 0.035 0.000 1.395 42 H HN 0.192 nan 8.280 nan 0.000 0.530 43 M N 0.264 119.934 119.600 0.117 0.000 2.077 43 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 43 M C 2.342 178.665 176.300 0.039 0.000 1.070 43 M CA 1.163 56.499 55.300 0.059 0.000 1.125 43 M CB -1.177 31.429 32.600 0.010 0.000 1.339 43 M HN 0.127 nan 8.290 nan 0.000 0.409 44 T N 0.536 115.103 114.554 0.022 0.000 2.685 44 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 44 T C 1.762 176.469 174.700 0.011 0.000 1.034 44 T CA 1.497 63.602 62.100 0.007 0.000 1.149 44 T CB -0.192 68.670 68.868 -0.010 0.000 0.860 44 T HN 0.300 nan 8.240 nan 0.000 0.449 45 E N 0.612 120.822 120.200 0.017 0.000 2.051 45 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 45 E C 2.312 178.932 176.600 0.034 0.000 0.991 45 E CA 0.817 57.231 56.400 0.024 0.000 0.799 45 E CB -0.389 29.333 29.700 0.036 0.000 0.748 45 E HN 0.529 nan 8.360 nan 0.000 0.449 46 I N 0.503 121.102 120.570 0.048 0.000 2.226 46 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 46 I C 2.508 178.644 176.117 0.031 0.000 1.100 46 I CA 0.933 62.258 61.300 0.043 0.000 1.374 46 I CB -0.229 37.802 38.000 0.052 0.000 1.057 46 I HN 0.080 nan 8.210 nan 0.000 0.413 47 M N -0.324 119.292 119.600 0.027 0.000 2.374 47 M HA -0.198 4.282 4.480 -0.000 0.000 0.264 47 M C 2.007 178.316 176.300 0.016 0.000 1.067 47 M CA 1.531 56.843 55.300 0.020 0.000 1.103 47 M CB -0.166 32.444 32.600 0.016 0.000 1.402 47 M HN 0.288 nan 8.290 nan 0.000 0.444 48 Q N -0.243 119.566 119.800 0.015 0.000 2.354 48 Q HA 0.060 4.400 4.340 -0.000 0.000 0.203 48 Q C 1.719 177.727 176.000 0.013 0.000 0.933 48 Q CA 0.635 56.444 55.803 0.011 0.000 0.901 48 Q CB 0.213 28.956 28.738 0.008 0.000 1.007 48 Q HN 0.513 nan 8.270 nan 0.000 0.495 49 L N 0.299 121.532 121.223 0.017 0.000 2.552 49 L HA -0.033 4.307 4.340 -0.000 0.000 0.227 49 L C 1.679 178.559 176.870 0.016 0.000 1.146 49 L CA 0.508 55.358 54.840 0.017 0.000 0.858 49 L CB 0.094 42.165 42.059 0.020 0.000 0.969 49 L HN 0.217 nan 8.230 nan 0.000 0.451 50 L N -0.967 120.266 121.223 0.017 0.000 2.513 50 L HA 0.139 4.479 4.340 -0.000 0.000 0.222 50 L C 0.510 177.388 176.870 0.013 0.000 1.096 50 L CA 0.003 54.852 54.840 0.017 0.000 0.857 50 L CB 0.101 42.172 42.059 0.019 0.000 1.026 50 L HN 0.321 nan 8.230 nan 0.000 0.469 51 N N -0.198 118.509 118.700 0.012 0.000 2.999 51 N HA -0.119 4.621 4.740 -0.000 0.000 0.242 51 N C -0.382 175.132 175.510 0.008 0.000 1.016 51 N CA 0.525 53.580 53.050 0.009 0.000 0.894 51 N CB -1.673 36.820 38.487 0.009 0.000 1.113 51 N HN 0.181 nan 8.380 nan 0.000 0.555 52 L N 1.102 122.330 121.223 0.009 0.000 2.319 52 L HA 0.254 4.594 4.340 -0.000 0.000 0.280 52 L C 0.882 177.755 176.870 0.006 0.000 1.099 52 L CA -0.460 54.385 54.840 0.008 0.000 0.828 52 L CB 0.496 42.561 42.059 0.009 0.000 1.150 52 L HN -0.028 nan 8.230 nan 0.000 0.442 53 D N 3.526 123.928 120.400 0.004 0.000 2.348 53 D HA 0.060 4.700 4.640 -0.000 0.000 0.259 53 D C 0.813 177.114 176.300 0.002 0.000 1.296 53 D CA 0.095 54.097 54.000 0.003 0.000 0.931 53 D CB 0.761 41.562 40.800 0.002 0.000 1.067 53 D HN 0.439 nan 8.370 nan 0.000 0.503 54 L N 3.215 124.439 121.223 0.002 0.000 2.633 54 L HA -0.027 4.313 4.340 -0.000 0.000 0.235 54 L C 2.187 179.056 176.870 -0.001 0.000 1.163 54 L CA 0.643 55.483 54.840 0.001 0.000 0.859 54 L CB -0.157 41.902 42.059 -0.000 0.000 0.973 54 L HN 0.517 nan 8.230 nan 0.000 0.451 55 A N -1.206 121.613 122.820 -0.001 0.000 2.206 55 A HA -0.102 4.218 4.320 -0.000 0.000 0.211 55 A C 0.737 178.320 177.584 -0.001 0.000 1.158 55 A CA 0.075 52.111 52.037 -0.002 0.000 0.761 55 A CB -0.434 18.564 19.000 -0.002 0.000 0.801 55 A HN 0.322 nan 8.150 nan 0.000 0.473 56 D N 0.833 121.233 120.400 -0.000 0.000 2.425 56 D HA 0.075 4.715 4.640 -0.000 0.000 0.247 56 D C 0.838 177.138 176.300 0.000 0.000 1.147 56 D CA 0.261 54.261 54.000 0.000 0.000 0.879 56 D CB 0.650 41.450 40.800 0.001 0.000 1.179 56 D HN 0.350 nan 8.370 nan 0.000 0.456 57 D N 1.925 122.325 120.400 0.000 0.000 2.408 57 D HA -0.136 4.504 4.640 -0.000 0.000 0.248 57 D C 0.624 176.925 176.300 0.001 0.000 1.122 57 D CA 0.503 54.503 54.000 0.000 0.000 0.964 57 D CB 0.207 41.007 40.800 -0.000 0.000 0.884 57 D HN 0.157 nan 8.370 nan 0.000 0.524 58 S N -1.156 114.545 115.700 0.001 0.000 3.019 58 S HA 0.175 4.645 4.470 -0.000 0.000 0.258 58 S C 1.542 176.143 174.600 0.002 0.000 1.082 58 S CA -0.390 57.811 58.200 0.001 0.000 0.836 58 S CB -0.064 63.136 63.200 -0.000 0.000 0.834 58 S HN 0.219 nan 8.310 nan 0.000 0.457 59 L N 1.770 122.994 121.223 0.002 0.000 2.592 59 L HA 0.329 4.669 4.340 -0.000 0.000 0.227 59 L C 2.178 179.051 176.870 0.005 0.000 1.127 59 L CA 0.213 55.055 54.840 0.003 0.000 0.884 59 L CB -0.245 41.816 42.059 0.003 0.000 1.065 59 L HN 0.425 nan 8.230 nan 0.000 0.457 60 M N -0.051 119.552 119.600 0.006 0.000 2.296 60 M HA -0.141 4.339 4.480 -0.000 0.000 0.265 60 M C 1.450 177.759 176.300 0.015 0.000 1.064 60 M CA 1.618 56.921 55.300 0.006 0.000 1.109 60 M CB 0.233 32.835 32.600 0.003 0.000 1.396 60 M HN 0.154 nan 8.290 nan 0.000 0.430 61 E N -0.976 119.238 120.200 0.023 0.000 2.476 61 E HA 0.053 4.403 4.350 -0.000 0.000 0.199 61 E C 1.668 178.295 176.600 0.046 0.000 1.021 61 E CA 0.457 56.887 56.400 0.051 0.000 0.907 61 E CB -0.059 29.672 29.700 0.051 0.000 0.974 61 E HN 0.445 nan 8.360 nan 0.000 0.489 62 T N 1.874 116.439 114.554 0.018 0.000 2.759 62 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 62 T C -0.910 173.785 174.700 -0.009 0.000 1.042 62 T CA 1.209 63.308 62.100 -0.002 0.000 1.140 62 T CB -0.916 67.948 68.868 -0.006 0.000 0.864 62 T HN 0.144 nan 8.240 nan 0.000 0.455 63 P HA -0.068 nan 4.420 nan 0.000 0.217 63 P C 1.166 178.489 177.300 0.039 0.000 1.151 63 P CA 1.016 64.121 63.100 0.008 0.000 0.828 63 P CB -0.013 31.698 31.700 0.019 0.000 0.788 64 H N -0.412 118.631 119.070 -0.045 0.000 2.462 64 H HA 0.087 4.643 4.556 -0.000 0.000 0.292 64 H C 1.872 177.170 175.328 -0.050 0.000 1.049 64 H CA 1.393 57.417 56.048 -0.040 0.000 1.334 64 H CB -0.095 29.651 29.762 -0.027 0.000 1.404 64 H HN -0.080 nan 8.280 nan 0.000 0.544 65 R N -0.669 119.772 120.500 -0.098 0.000 2.127 65 R HA 0.059 4.399 4.340 -0.000 0.000 0.217 65 R C 2.278 178.478 176.300 -0.167 0.000 1.074 65 R CA 1.083 57.086 56.100 -0.162 0.000 0.991 65 R CB 0.125 30.369 30.300 -0.093 0.000 0.895 65 R HN 0.337 nan 8.270 nan 0.000 0.450 66 I N 0.444 120.910 120.570 -0.173 0.000 2.202 66 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 66 I C 2.568 178.439 176.117 -0.411 0.000 1.091 66 I CA 1.126 62.243 61.300 -0.305 0.000 1.368 66 I CB -0.486 37.308 38.000 -0.342 0.000 1.058 66 I HN 0.169 nan 8.210 nan 0.000 0.410 67 A N 1.049 123.708 122.820 -0.268 0.000 1.873 67 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 67 A C 2.399 179.948 177.584 -0.058 0.000 1.193 67 A CA 2.274 54.228 52.037 -0.137 0.000 0.629 67 A CB -0.721 18.274 19.000 -0.008 0.000 0.826 67 A HN 0.356 nan 8.150 nan 0.000 0.447 68 K N -0.884 119.445 120.400 -0.119 0.000 2.103 68 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 68 K C 2.137 178.705 176.600 -0.054 0.000 1.048 68 K CA 1.780 58.003 56.287 -0.107 0.000 0.930 68 K CB -0.237 32.122 32.500 -0.234 0.000 0.716 68 K HN 0.628 nan 8.250 nan 0.000 0.444 69 M N -0.382 119.179 119.600 -0.065 0.000 2.156 69 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 69 M C 1.445 177.783 176.300 0.064 0.000 1.067 69 M CA 1.407 56.689 55.300 -0.030 0.000 1.131 69 M CB -0.150 32.423 32.600 -0.044 0.000 1.368 69 M HN 0.058 nan 8.290 nan 0.000 0.416 70 Y N 0.517 120.779 120.300 -0.064 0.000 2.097 70 Y HA -0.186 4.364 4.550 -0.000 0.000 0.282 70 Y C 2.592 178.568 175.900 0.127 0.000 1.152 70 Y CA 1.556 59.683 58.100 0.044 0.000 1.136 70 Y CB -1.341 37.281 38.460 0.271 0.000 0.975 70 Y HN 0.069 nan 8.280 nan 0.000 0.498 71 V N 0.248 120.325 119.914 0.271 0.000 2.283 71 V HA -0.212 3.908 4.120 -0.000 0.000 0.243 71 V C 1.569 177.713 176.094 0.083 0.000 1.039 71 V CA 2.214 64.614 62.300 0.167 0.000 1.016 71 V CB -0.497 31.403 31.823 0.127 0.000 0.650 71 V HN 0.324 nan 8.190 nan 0.000 0.449 72 D N -1.335 119.089 120.400 0.040 0.000 2.350 72 D HA 0.058 4.698 4.640 -0.000 0.000 0.213 72 D C 1.509 177.792 176.300 -0.027 0.000 1.031 72 D CA 0.388 54.391 54.000 0.004 0.000 0.861 72 D CB 0.728 41.523 40.800 -0.008 0.000 0.926 72 D HN 0.574 nan 8.370 nan 0.000 0.520 73 E N 0.112 120.282 120.200 -0.050 0.000 3.034 73 E HA 0.164 4.514 4.350 -0.000 0.000 0.237 73 E C 1.927 178.421 176.600 -0.176 0.000 1.117 73 E CA -0.310 56.030 56.400 -0.101 0.000 0.969 73 E CB 0.251 29.888 29.700 -0.105 0.000 2.998 73 E HN 0.036 nan 8.360 nan 0.000 0.581 74 I N -0.488 119.905 120.570 -0.296 0.000 2.800 74 I HA -0.092 4.078 4.170 -0.000 0.000 0.266 74 I C 0.597 176.360 176.117 -0.589 0.000 1.249 74 I CA 1.385 62.385 61.300 -0.501 0.000 1.458 74 I CB -0.017 37.565 38.000 -0.697 0.000 1.093 74 I HN 0.028 nan 8.210 nan 0.000 0.466 75 F N 0.943 120.788 119.950 -0.174 0.000 2.772 75 F HA 0.246 4.773 4.527 -0.000 0.000 0.316 75 F C 2.280 177.961 175.800 -0.198 0.000 1.114 75 F CA -0.205 57.661 58.000 -0.223 0.000 1.191 75 F CB -0.453 38.407 39.000 -0.233 0.000 1.065 75 F HN 0.109 nan 8.300 nan 0.000 0.534 76 S N -0.573 115.103 115.700 -0.039 0.000 2.488 76 S HA -0.122 4.348 4.470 -0.000 0.000 0.246 76 S C 2.051 176.561 174.600 -0.150 0.000 0.992 76 S CA 1.320 59.483 58.200 -0.062 0.000 0.963 76 S CB -0.708 62.453 63.200 -0.064 0.000 0.754 76 S HN 0.375 nan 8.310 nan 0.000 0.519 77 G N 0.377 108.981 108.800 -0.325 0.000 3.042 77 G HA2 0.331 4.291 3.960 -0.000 0.000 0.212 77 G HA3 0.331 4.291 3.960 -0.000 0.000 0.212 77 G C 1.034 175.529 174.900 -0.674 0.000 1.166 77 G CA -0.210 44.417 45.100 -0.788 0.000 0.767 77 G HN 0.523 nan 8.290 nan 0.000 0.546 78 L N -0.002 121.034 121.223 -0.311 0.000 2.552 78 L HA 0.147 4.487 4.340 -0.000 0.000 0.227 78 L C 0.371 177.165 176.870 -0.126 0.000 1.146 78 L CA 0.249 54.962 54.840 -0.211 0.000 0.858 78 L CB 0.307 42.287 42.059 -0.131 0.000 0.969 78 L HN 0.046 nan 8.230 nan 0.000 0.451 79 D N -1.371 118.976 120.400 -0.088 0.000 2.460 79 D HA 0.064 4.704 4.640 -0.000 0.000 0.232 79 D C 0.554 176.935 176.300 0.134 0.000 1.079 79 D CA -0.549 53.473 54.000 0.036 0.000 0.864 79 D CB 0.721 41.547 40.800 0.043 0.000 1.048 79 D HN -0.005 nan 8.370 nan 0.000 0.523 80 Y N 2.150 122.557 120.300 0.178 0.000 2.651 80 Y HA -0.107 4.443 4.550 -0.000 0.000 0.293 80 Y C 2.325 178.290 175.900 0.109 0.000 1.151 80 Y CA 0.906 59.120 58.100 0.190 0.000 1.362 80 Y CB -0.175 38.291 38.460 0.012 0.000 0.973 80 Y HN 0.577 nan 8.280 nan 0.000 0.561 81 A N 0.233 123.177 122.820 0.206 0.000 2.019 81 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 81 A C 1.819 179.482 177.584 0.131 0.000 1.164 81 A CA 1.624 53.739 52.037 0.130 0.000 0.644 81 A CB -0.377 18.678 19.000 0.092 0.000 0.805 81 A HN 0.416 nan 8.150 nan 0.000 0.449 82 N N -1.119 117.686 118.700 0.175 0.000 2.314 82 N HA 0.112 4.852 4.740 -0.000 0.000 0.200 82 N C -0.223 175.374 175.510 0.145 0.000 1.135 82 N CA -0.170 52.979 53.050 0.164 0.000 0.835 82 N CB -0.095 38.491 38.487 0.165 0.000 0.989 82 N HN 0.451 nan 8.380 nan 0.000 0.478 83 F N 3.621 123.468 119.950 -0.171 0.000 2.545 83 F HA 0.108 4.635 4.527 -0.000 0.000 0.348 83 F C -1.512 174.123 175.800 -0.276 0.000 1.163 83 F CA -1.313 56.331 58.000 -0.594 0.000 1.331 83 F CB 0.390 39.092 39.000 -0.497 0.000 1.138 83 F HN 0.048 nan 8.300 nan 0.000 0.602 84 P HA 0.164 nan 4.420 nan 0.000 0.278 84 P C -1.757 175.480 177.300 -0.105 0.000 1.266 84 P CA -0.619 62.292 63.100 -0.314 0.000 0.807 84 P CB 0.782 32.255 31.700 -0.378 0.000 1.094 85 K N 1.262 121.636 120.400 -0.043 0.000 2.285 85 K HA 0.335 4.655 4.320 -0.000 0.000 0.286 85 K C 0.023 176.626 176.600 0.006 0.000 1.072 85 K CA -0.535 55.760 56.287 0.013 0.000 0.913 85 K CB 0.287 32.791 32.500 0.007 0.000 1.067 85 K HN 0.331 nan 8.250 nan 0.000 0.479 86 I N 3.262 123.858 120.570 0.043 0.000 2.395 86 I HA 0.089 4.259 4.170 -0.000 0.000 0.289 86 I C 0.737 176.868 176.117 0.023 0.000 1.023 86 I CA -0.319 61.001 61.300 0.033 0.000 1.350 86 I CB 0.865 38.906 38.000 0.068 0.000 1.409 86 I HN 0.599 nan 8.210 nan 0.000 0.507 87 T N 5.498 120.059 114.554 0.012 0.000 2.833 87 T HA 0.707 5.057 4.350 -0.000 0.000 0.297 87 T C -0.608 174.102 174.700 0.016 0.000 1.015 87 T CA -0.709 61.399 62.100 0.014 0.000 0.963 87 T CB 0.696 69.571 68.868 0.011 0.000 0.955 87 T HN 0.318 nan 8.240 nan 0.000 0.449 88 L N 5.178 126.413 121.223 0.020 0.000 2.313 88 L HA 0.660 5.000 4.340 -0.000 0.000 0.283 88 L C 0.392 177.279 176.870 0.029 0.000 1.013 88 L CA -1.275 53.580 54.840 0.025 0.000 0.816 88 L CB 1.423 43.497 42.059 0.024 0.000 1.236 88 L HN 0.724 nan 8.230 nan 0.000 0.419 89 I N -1.406 119.186 120.570 0.037 0.000 3.204 89 I HA 0.524 4.694 4.170 -0.000 0.000 0.313 89 I C 0.009 176.149 176.117 0.039 0.000 1.082 89 I CA -0.817 60.503 61.300 0.034 0.000 1.033 89 I CB 1.336 39.357 38.000 0.035 0.000 1.304 89 I HN 0.604 nan 8.210 nan 0.000 0.536 90 E N 1.793 122.012 120.200 0.033 0.000 2.343 90 E HA 0.040 4.390 4.350 -0.000 0.000 0.269 90 E C -0.388 176.234 176.600 0.037 0.000 1.047 90 E CA -0.505 55.914 56.400 0.032 0.000 0.874 90 E CB 0.739 30.454 29.700 0.024 0.000 1.033 90 E HN 0.614 nan 8.360 nan 0.000 0.409 91 N N 3.665 122.388 118.700 0.039 0.000 3.254 91 N HA 0.002 4.742 4.740 -0.000 0.000 0.308 91 N C 0.058 175.584 175.510 0.026 0.000 1.281 91 N CA 0.236 53.309 53.050 0.038 0.000 1.212 91 N CB 0.081 38.593 38.487 0.042 0.000 1.478 91 N HN 0.411 nan 8.380 nan 0.000 0.548 92 K N 0.273 120.687 120.400 0.024 0.000 2.217 92 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 92 K C 0.995 177.604 176.600 0.015 0.000 1.051 92 K CA 0.991 57.289 56.287 0.017 0.000 0.952 92 K CB 0.174 32.684 32.500 0.016 0.000 0.736 92 K HN 0.315 nan 8.250 nan 0.000 0.453 93 M N 0.791 120.401 119.600 0.016 0.000 2.618 93 M HA 0.033 4.513 4.480 -0.000 0.000 0.240 93 M C -0.341 175.963 176.300 0.008 0.000 1.123 93 M CA 0.718 56.025 55.300 0.012 0.000 1.060 93 M CB -0.285 32.323 32.600 0.013 0.000 1.535 93 M HN -0.081 nan 8.290 nan 0.000 0.507 94 K N -0.347 120.058 120.400 0.009 0.000 3.156 94 K HA -0.132 4.188 4.320 -0.000 0.000 0.266 94 K C -0.855 175.744 176.600 -0.002 0.000 0.966 94 K CA -0.085 56.205 56.287 0.005 0.000 0.719 94 K CB -2.380 30.121 32.500 0.003 0.000 1.333 94 K HN 0.174 nan 8.250 nan 0.000 0.468 95 V N 2.434 122.346 119.914 -0.004 0.000 2.450 95 V HA -0.034 4.086 4.120 -0.000 0.000 0.281 95 V C 1.289 177.365 176.094 -0.029 0.000 1.019 95 V CA 0.861 63.150 62.300 -0.018 0.000 1.062 95 V CB 0.581 32.388 31.823 -0.027 0.000 0.979 95 V HN 0.479 nan 8.190 nan 0.000 0.477 96 D N 2.684 123.065 120.400 -0.031 0.000 2.571 96 D HA 0.159 4.799 4.640 -0.000 0.000 0.239 96 D C 0.203 176.474 176.300 -0.048 0.000 1.267 96 D CA -0.304 53.674 54.000 -0.037 0.000 0.823 96 D CB 0.811 41.595 40.800 -0.027 0.000 1.056 96 D HN 0.404 nan 8.370 nan 0.000 0.494 97 E N 0.909 121.078 120.200 -0.050 0.000 2.263 97 E HA 0.334 4.684 4.350 -0.000 0.000 0.264 97 E C 0.472 177.038 176.600 -0.057 0.000 0.923 97 E CA -0.807 55.568 56.400 -0.041 0.000 0.802 97 E CB 2.343 32.032 29.700 -0.019 0.000 1.228 97 E HN 0.268 nan 8.360 nan 0.000 0.417 98 M N -0.456 119.140 119.600 -0.006 0.000 2.243 98 M HA 0.344 4.824 4.480 -0.000 0.000 0.341 98 M C -0.506 175.774 176.300 -0.033 0.000 1.130 98 M CA -0.322 54.992 55.300 0.024 0.000 1.162 98 M CB 0.389 33.154 32.600 0.273 0.000 1.497 98 M HN -0.045 nan 8.290 nan 0.000 0.456 99 V N 2.717 122.537 119.914 -0.157 0.000 2.409 99 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 99 V C -0.243 175.880 176.094 0.049 0.000 1.020 99 V CA -0.446 61.789 62.300 -0.108 0.000 0.848 99 V CB 1.792 33.461 31.823 -0.255 0.000 0.990 99 V HN 1.040 nan 8.190 nan 0.000 0.430 100 T N 4.350 118.967 114.554 0.105 0.000 2.807 100 T HA 0.619 4.969 4.350 -0.000 0.000 0.279 100 T C -0.489 174.291 174.700 0.134 0.000 0.993 100 T CA -0.489 61.704 62.100 0.155 0.000 0.970 100 T CB 1.803 70.768 68.868 0.162 0.000 0.950 100 T HN 0.299 nan 8.240 nan 0.000 0.441 101 V N 4.801 124.804 119.914 0.148 0.000 2.378 101 V HA 0.526 4.646 4.120 -0.000 0.000 0.288 101 V C 0.203 176.360 176.094 0.106 0.000 1.016 101 V CA -0.940 61.426 62.300 0.111 0.000 0.840 101 V CB 1.108 32.996 31.823 0.109 0.000 0.994 101 V HN 0.852 nan 8.190 nan 0.000 0.431 102 R N 2.489 123.041 120.500 0.086 0.000 2.787 102 R HA 0.617 4.957 4.340 -0.000 0.000 0.271 102 R C -0.764 175.574 176.300 0.064 0.000 0.993 102 R CA -0.644 55.514 56.100 0.097 0.000 0.993 102 R CB 1.285 31.680 30.300 0.157 0.000 1.155 102 R HN 0.543 nan 8.270 nan 0.000 0.486 103 D N 0.851 121.287 120.400 0.060 0.000 2.723 103 D HA -0.146 4.494 4.640 -0.000 0.000 0.236 103 D C -0.368 175.943 176.300 0.017 0.000 1.138 103 D CA 0.960 54.977 54.000 0.030 0.000 0.676 103 D CB -1.008 39.804 40.800 0.021 0.000 1.069 103 D HN 0.525 nan 8.370 nan 0.000 0.430 104 I N 0.844 121.429 120.570 0.025 0.000 2.496 104 I HA -0.010 4.160 4.170 -0.000 0.000 0.285 104 I C 1.306 177.427 176.117 0.007 0.000 1.080 104 I CA 0.150 61.461 61.300 0.019 0.000 1.404 104 I CB 0.760 38.779 38.000 0.031 0.000 1.403 104 I HN -0.202 nan 8.210 nan 0.000 0.539 105 T N 7.828 122.380 114.554 -0.002 0.000 2.902 105 T HA 0.260 4.610 4.350 -0.000 0.000 0.301 105 T C -0.268 174.425 174.700 -0.011 0.000 1.012 105 T CA 0.132 62.224 62.100 -0.012 0.000 1.151 105 T CB 0.266 69.123 68.868 -0.019 0.000 0.946 105 T HN 0.369 nan 8.240 nan 0.000 0.542 106 L N 4.308 125.522 121.223 -0.015 0.000 2.491 106 L HA 0.508 4.848 4.340 -0.000 0.000 0.267 106 L C -0.567 176.284 176.870 -0.032 0.000 0.971 106 L CA -0.500 54.330 54.840 -0.017 0.000 0.857 106 L CB 1.533 43.590 42.059 -0.004 0.000 1.226 106 L HN 0.707 nan 8.230 nan 0.000 0.408 107 T N 0.744 115.269 114.554 -0.047 0.000 2.786 107 T HA 0.658 5.008 4.350 -0.000 0.000 0.283 107 T C -0.300 174.350 174.700 -0.083 0.000 0.992 107 T CA -0.557 61.504 62.100 -0.066 0.000 0.954 107 T CB 1.817 70.638 68.868 -0.078 0.000 0.934 107 T HN 0.480 nan 8.240 nan 0.000 0.440 108 S N 1.292 116.940 115.700 -0.086 0.000 3.081 108 S HA 0.877 5.347 4.470 -0.000 0.000 0.316 108 S C -0.945 173.597 174.600 -0.096 0.000 1.089 108 S CA -0.588 57.558 58.200 -0.090 0.000 0.897 108 S CB 1.675 64.836 63.200 -0.064 0.000 1.358 108 S HN 0.827 nan 8.310 nan 0.000 0.678 109 T N 1.086 115.602 114.554 -0.064 0.000 3.032 109 T HA 0.378 4.728 4.350 -0.000 0.000 0.312 109 T C -0.322 174.406 174.700 0.047 0.000 1.078 109 T CA -0.563 61.520 62.100 -0.029 0.000 1.028 109 T CB 0.315 69.132 68.868 -0.085 0.000 1.091 109 T HN 0.946 nan 8.240 nan 0.000 0.457 110 C N 3.017 122.396 119.300 0.131 0.000 2.676 110 C HA 0.401 4.861 4.460 -0.000 0.000 0.416 110 C C 1.815 176.978 174.990 0.289 0.000 1.299 110 C CA -0.201 58.957 59.018 0.234 0.000 2.048 110 C CB -0.290 27.668 27.740 0.363 0.000 2.713 110 C HN 1.091 nan 8.230 nan 0.000 0.624 111 E N 0.459 120.851 120.200 0.321 0.000 2.385 111 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 111 E C 1.028 177.824 176.600 0.327 0.000 1.013 111 E CA 0.777 57.367 56.400 0.317 0.000 0.866 111 E CB -0.369 29.442 29.700 0.185 0.000 0.832 111 E HN 0.911 nan 8.360 nan 0.000 0.500 112 H N 0.507 119.589 119.070 0.020 0.000 2.495 112 H HA 0.048 4.604 4.556 -0.000 0.000 0.287 112 H C 0.752 175.692 175.328 -0.646 0.000 1.033 112 H CA 1.528 57.382 56.048 -0.323 0.000 1.307 112 H CB 0.075 29.572 29.762 -0.441 0.000 1.401 112 H HN 0.462 nan 8.280 nan 0.000 0.555 113 H N -2.856 116.405 119.070 0.318 0.000 3.650 113 H HA 0.081 4.637 4.556 -0.000 0.000 0.260 113 H C -0.253 175.294 175.328 0.366 0.000 1.194 113 H CA -0.099 56.086 56.048 0.229 0.000 1.135 113 H CB 0.631 30.502 29.762 0.183 0.000 1.612 113 H HN 0.038 nan 8.280 nan 0.000 0.703 114 F N 1.520 121.590 119.950 0.200 0.000 3.074 114 F HA -0.200 4.327 4.527 -0.000 0.000 0.287 114 F C -0.202 175.693 175.800 0.157 0.000 0.932 114 F CA -0.037 58.064 58.000 0.169 0.000 0.995 114 F CB -2.127 36.955 39.000 0.137 0.000 0.966 114 F HN -0.078 nan 8.300 nan 0.000 0.721 115 V N -0.618 119.488 119.914 0.320 0.000 2.815 115 V HA 0.482 4.602 4.120 -0.000 0.000 0.314 115 V C 0.754 176.916 176.094 0.113 0.000 1.064 115 V CA -0.956 61.462 62.300 0.197 0.000 0.952 115 V CB 2.214 34.152 31.823 0.191 0.000 1.020 115 V HN 0.213 nan 8.190 nan 0.000 0.439 116 T N 4.608 119.188 114.554 0.044 0.000 2.934 116 T HA 0.290 4.640 4.350 -0.000 0.000 0.306 116 T C -0.176 174.563 174.700 0.065 0.000 1.042 116 T CA 0.651 62.740 62.100 -0.018 0.000 1.145 116 T CB -0.134 68.619 68.868 -0.192 0.000 0.982 116 T HN 0.354 nan 8.240 nan 0.000 0.544 117 I N 2.681 123.238 120.570 -0.022 0.000 2.436 117 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 117 I C -0.564 175.530 176.117 -0.038 0.000 1.010 117 I CA -0.732 60.511 61.300 -0.095 0.000 1.098 117 I CB 1.990 39.838 38.000 -0.253 0.000 1.266 117 I HN 0.568 nan 8.210 nan 0.000 0.434 118 D N 4.690 125.109 120.400 0.031 0.000 2.620 118 D HA 0.710 5.350 4.640 -0.000 0.000 0.252 118 D C -0.390 175.922 176.300 0.020 0.000 1.207 118 D CA -0.075 53.949 54.000 0.040 0.000 0.884 118 D CB 1.774 42.651 40.800 0.129 0.000 1.262 118 D HN 0.713 nan 8.370 nan 0.000 0.552 119 G N 2.182 110.978 108.800 -0.007 0.000 2.815 119 G HA2 0.597 4.557 3.960 -0.000 0.000 0.305 119 G HA3 0.597 4.557 3.960 -0.000 0.000 0.305 119 G C -1.348 173.547 174.900 -0.009 0.000 1.277 119 G CA -0.797 44.300 45.100 -0.005 0.000 0.795 119 G HN 0.323 nan 8.290 nan 0.000 0.528 120 K N -0.368 120.029 120.400 -0.005 0.000 2.513 120 K HA 0.655 4.975 4.320 -0.000 0.000 0.251 120 K C -0.894 175.713 176.600 0.012 0.000 0.939 120 K CA -0.588 55.697 56.287 -0.003 0.000 0.793 120 K CB 2.513 35.003 32.500 -0.016 0.000 1.241 120 K HN 0.734 nan 8.250 nan 0.000 0.431 121 A N 1.681 124.514 122.820 0.022 0.000 2.325 121 A HA 0.700 5.020 4.320 -0.000 0.000 0.333 121 A C -0.653 176.963 177.584 0.053 0.000 1.155 121 A CA -0.475 51.585 52.037 0.039 0.000 0.814 121 A CB 1.297 20.323 19.000 0.042 0.000 1.206 121 A HN 0.523 nan 8.150 nan 0.000 0.482 122 T N 1.559 116.157 114.554 0.074 0.000 2.840 122 T HA 0.534 4.884 4.350 -0.000 0.000 0.287 122 T C -0.877 173.930 174.700 0.178 0.000 0.991 122 T CA -0.228 61.934 62.100 0.104 0.000 0.964 122 T CB 1.063 69.963 68.868 0.053 0.000 0.954 122 T HN 0.469 nan 8.240 nan 0.000 0.438 123 V N 2.564 122.576 119.914 0.164 0.000 2.604 123 V HA 0.929 5.049 4.120 -0.000 0.000 0.305 123 V C -0.285 175.916 176.094 0.178 0.000 1.043 123 V CA -0.726 61.657 62.300 0.140 0.000 0.888 123 V CB 1.755 33.627 31.823 0.081 0.000 0.995 123 V HN 1.061 nan 8.190 nan 0.000 0.429 124 A N 4.392 127.248 122.820 0.060 0.000 2.449 124 A HA 0.982 5.302 4.320 -0.000 0.000 0.302 124 A C -1.536 176.064 177.584 0.027 0.000 1.048 124 A CA -0.539 51.541 52.037 0.073 0.000 0.708 124 A CB 1.835 20.895 19.000 0.099 0.000 1.274 124 A HN 1.369 nan 8.150 nan 0.000 0.410 125 Y N -0.616 119.731 120.300 0.079 0.000 2.571 125 Y HA 0.776 5.326 4.550 -0.000 0.000 0.341 125 Y C -1.393 174.649 175.900 0.236 0.000 1.076 125 Y CA -1.803 56.411 58.100 0.190 0.000 1.029 125 Y CB 0.840 39.356 38.460 0.094 0.000 1.308 125 Y HN 0.511 nan 8.280 nan 0.000 0.461 126 I N 4.098 124.746 120.570 0.129 0.000 2.312 126 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 126 I C -2.455 173.649 176.117 -0.022 0.000 1.008 126 I CA -2.182 59.077 61.300 -0.069 0.000 1.226 126 I CB 1.499 39.461 38.000 -0.065 0.000 1.371 126 I HN 0.399 nan 8.210 nan 0.000 0.468 127 P HA 0.072 nan 4.420 nan 0.000 0.263 127 P C -0.176 177.162 177.300 0.062 0.000 1.195 127 P CA 0.055 63.185 63.100 0.052 0.000 0.762 127 P CB 1.076 32.767 31.700 -0.015 0.000 0.799 128 K N 2.527 122.989 120.400 0.103 0.000 3.623 128 K HA 0.076 4.396 4.320 -0.000 0.000 0.187 128 K C 0.945 177.578 176.600 0.055 0.000 1.136 128 K CA 0.025 56.349 56.287 0.062 0.000 1.555 128 K CB 0.004 32.542 32.500 0.064 0.000 2.144 128 K HN 0.231 nan 8.250 nan 0.000 0.483 129 D N 0.525 120.958 120.400 0.056 0.000 2.216 129 D HA -0.012 4.628 4.640 -0.000 0.000 0.208 129 D C 0.312 176.645 176.300 0.055 0.000 0.960 129 D CA 0.580 54.607 54.000 0.045 0.000 0.861 129 D CB 0.345 41.166 40.800 0.035 0.000 0.985 129 D HN 0.250 nan 8.370 nan 0.000 0.493 130 S N -0.084 115.660 115.700 0.074 0.000 2.578 130 S HA 0.579 5.049 4.470 -0.000 0.000 0.301 130 S C -0.305 174.376 174.600 0.135 0.000 1.091 130 S CA -0.823 57.425 58.200 0.081 0.000 1.032 130 S CB 2.789 66.024 63.200 0.058 0.000 1.064 130 S HN -0.146 nan 8.310 nan 0.000 0.508 131 V N 3.095 123.084 119.914 0.125 0.000 2.289 131 V HA 0.339 4.459 4.120 -0.000 0.000 0.272 131 V C 0.095 176.265 176.094 0.126 0.000 1.026 131 V CA -0.639 61.770 62.300 0.181 0.000 0.807 131 V CB 0.605 32.508 31.823 0.134 0.000 1.044 131 V HN 0.968 nan 8.190 nan 0.000 0.443 132 I N 3.309 123.930 120.570 0.085 0.000 2.948 132 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 132 I C 1.301 177.440 176.117 0.037 0.000 1.226 132 I CA 0.485 61.788 61.300 0.005 0.000 1.413 132 I CB 0.796 38.722 38.000 -0.122 0.000 1.352 132 I HN 0.673 nan 8.210 nan 0.000 0.597 133 G N 6.537 115.349 108.800 0.019 0.000 2.380 133 G HA2 0.125 4.085 3.960 -0.000 0.000 0.242 133 G HA3 0.125 4.085 3.960 -0.000 0.000 0.242 133 G C 0.797 175.712 174.900 0.025 0.000 1.298 133 G CA -0.469 44.647 45.100 0.026 0.000 0.878 133 G HN 0.801 nan 8.290 nan 0.000 0.542 134 L N 2.276 123.525 121.223 0.043 0.000 1.956 134 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 134 L C 3.340 180.225 176.870 0.025 0.000 1.073 134 L CA 2.291 57.160 54.840 0.048 0.000 0.762 134 L CB -0.618 41.471 42.059 0.050 0.000 0.889 134 L HN 0.767 nan 8.230 nan 0.000 0.433 135 S N -0.486 115.222 115.700 0.014 0.000 2.407 135 S HA -0.227 4.243 4.470 -0.000 0.000 0.235 135 S C 1.922 176.514 174.600 -0.012 0.000 1.036 135 S CA 1.127 59.327 58.200 0.001 0.000 1.013 135 S CB -0.341 62.856 63.200 -0.004 0.000 0.820 135 S HN 0.291 nan 8.310 nan 0.000 0.476 136 K N 1.636 122.025 120.400 -0.019 0.000 2.103 136 K HA 0.032 4.352 4.320 -0.000 0.000 0.207 136 K C 2.084 178.658 176.600 -0.045 0.000 1.048 136 K CA 1.422 57.684 56.287 -0.042 0.000 0.930 136 K CB -0.956 31.520 32.500 -0.040 0.000 0.716 136 K HN 0.560 nan 8.250 nan 0.000 0.444 137 I N 1.699 122.253 120.570 -0.026 0.000 2.127 137 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 137 I C 2.073 178.193 176.117 0.005 0.000 1.075 137 I CA 1.274 62.566 61.300 -0.013 0.000 1.334 137 I CB -0.538 37.465 38.000 0.005 0.000 1.040 137 I HN 0.253 nan 8.210 nan 0.000 0.405 138 N N 1.345 120.048 118.700 0.005 0.000 2.036 138 N HA -0.208 4.532 4.740 -0.000 0.000 0.195 138 N C 1.897 177.404 175.510 -0.005 0.000 1.037 138 N CA 1.562 54.615 53.050 0.006 0.000 0.855 138 N CB -0.345 38.142 38.487 0.001 0.000 1.033 138 N HN 0.474 nan 8.380 nan 0.000 0.423 139 R N 0.746 121.226 120.500 -0.032 0.000 2.120 139 R HA 0.002 4.342 4.340 -0.000 0.000 0.234 139 R C 2.252 178.506 176.300 -0.078 0.000 1.123 139 R CA 0.812 56.876 56.100 -0.060 0.000 0.975 139 R CB -0.405 29.840 30.300 -0.092 0.000 0.866 139 R HN 0.313 nan 8.270 nan 0.000 0.446 140 I N 0.608 121.134 120.570 -0.074 0.000 2.286 140 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 140 I C 2.282 178.506 176.117 0.178 0.000 1.104 140 I CA 0.952 62.225 61.300 -0.046 0.000 1.397 140 I CB -0.209 37.794 38.000 0.006 0.000 1.072 140 I HN -0.069 nan 8.210 nan 0.000 0.417 141 V N 0.378 120.375 119.914 0.139 0.000 2.343 141 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 141 V C 2.504 178.674 176.094 0.127 0.000 1.051 141 V CA 1.592 63.993 62.300 0.168 0.000 1.036 141 V CB -0.675 31.202 31.823 0.089 0.000 0.654 141 V HN 0.439 nan 8.190 nan 0.000 0.451 142 Q N -0.964 118.866 119.800 0.050 0.000 2.170 142 Q HA -0.191 4.149 4.340 -0.000 0.000 0.203 142 Q C 2.080 178.047 176.000 -0.054 0.000 0.976 142 Q CA 1.725 57.525 55.803 -0.006 0.000 0.858 142 Q CB -0.538 28.183 28.738 -0.028 0.000 0.907 142 Q HN 0.700 nan 8.270 nan 0.000 0.433 143 F N 0.375 120.214 119.950 -0.184 0.000 2.069 143 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 143 F C 1.675 177.268 175.800 -0.344 0.000 1.113 143 F CA 1.404 59.195 58.000 -0.349 0.000 1.214 143 F CB -0.369 38.261 39.000 -0.617 0.000 0.978 143 F HN -0.039 nan 8.300 nan 0.000 0.474 144 F N 0.224 120.055 119.950 -0.198 0.000 2.456 144 F HA 0.126 4.653 4.527 -0.000 0.000 0.298 144 F C 2.463 178.151 175.800 -0.187 0.000 1.104 144 F CA 0.762 58.630 58.000 -0.220 0.000 1.435 144 F CB -1.232 37.787 39.000 0.031 0.000 1.078 144 F HN 0.079 nan 8.300 nan 0.000 0.546 145 A N -0.584 122.248 122.820 0.020 0.000 1.933 145 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 145 A C 1.618 179.146 177.584 -0.093 0.000 1.175 145 A CA 0.923 52.949 52.037 -0.019 0.000 0.628 145 A CB -0.519 18.468 19.000 -0.022 0.000 0.814 145 A HN 0.200 nan 8.150 nan 0.000 0.444 146 Q N 0.902 120.595 119.800 -0.179 0.000 2.903 146 Q HA 0.172 4.512 4.340 -0.000 0.000 0.295 146 Q C -0.564 175.355 176.000 -0.135 0.000 1.157 146 Q CA 0.508 56.193 55.803 -0.196 0.000 0.930 146 Q CB -0.509 28.084 28.738 -0.242 0.000 1.571 146 Q HN 0.591 nan 8.270 nan 0.000 0.440 147 R N 0.073 120.546 120.500 -0.045 0.000 2.707 147 R HA 0.431 4.771 4.340 -0.000 0.000 0.272 147 R C -2.847 173.470 176.300 0.029 0.000 1.011 147 R CA -2.187 53.919 56.100 0.010 0.000 0.893 147 R CB 1.431 31.678 30.300 -0.088 0.000 1.233 147 R HN -0.076 nan 8.270 nan 0.000 0.464 148 P HA 0.033 nan 4.420 nan 0.000 0.269 148 P C -0.786 176.493 177.300 -0.036 0.000 1.252 148 P CA 0.221 63.216 63.100 -0.174 0.000 0.780 148 P CB 0.685 32.100 31.700 -0.475 0.000 0.829 149 Q N 1.445 121.266 119.800 0.034 0.000 2.486 149 Q HA 0.668 5.008 4.340 -0.000 0.000 0.274 149 Q C -0.911 175.169 176.000 0.132 0.000 1.076 149 Q CA -0.977 54.868 55.803 0.071 0.000 0.872 149 Q CB 2.306 31.075 28.738 0.053 0.000 1.383 149 Q HN 0.088 nan 8.270 nan 0.000 0.478 150 V N 1.289 121.278 119.914 0.125 0.000 2.612 150 V HA 0.059 4.179 4.120 -0.000 0.000 0.301 150 V C 0.869 177.033 176.094 0.116 0.000 1.059 150 V CA -0.216 62.171 62.300 0.145 0.000 0.886 150 V CB 1.820 33.737 31.823 0.157 0.000 1.007 150 V HN 0.786 nan 8.190 nan 0.000 0.426 151 Q N 2.273 122.165 119.800 0.153 0.000 2.173 151 Q HA -0.281 4.059 4.340 -0.000 0.000 0.208 151 Q C 1.489 177.532 176.000 0.073 0.000 0.989 151 Q CA 2.695 58.572 55.803 0.123 0.000 0.872 151 Q CB 0.322 29.174 28.738 0.190 0.000 0.909 151 Q HN 0.887 nan 8.270 nan 0.000 0.420 152 E N -0.256 119.981 120.200 0.060 0.000 2.077 152 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 152 E C 1.866 178.484 176.600 0.030 0.000 0.989 152 E CA 1.246 57.669 56.400 0.039 0.000 0.800 152 E CB -0.156 29.564 29.700 0.034 0.000 0.746 152 E HN 0.234 nan 8.360 nan 0.000 0.452 153 R N 0.361 120.885 120.500 0.039 0.000 2.062 153 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 153 R C 2.315 178.616 176.300 0.003 0.000 1.136 153 R CA 1.148 57.264 56.100 0.027 0.000 0.948 153 R CB -0.440 29.888 30.300 0.046 0.000 0.845 153 R HN 0.230 nan 8.270 nan 0.000 0.430 154 L N 1.122 122.356 121.223 0.018 0.000 2.089 154 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 154 L C 1.749 178.590 176.870 -0.047 0.000 1.079 154 L CA 2.279 57.119 54.840 0.000 0.000 0.758 154 L CB -0.845 41.236 42.059 0.037 0.000 0.891 154 L HN 0.215 nan 8.230 nan 0.000 0.433 155 T N -0.825 113.717 114.554 -0.021 0.000 2.857 155 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 155 T C 1.816 176.479 174.700 -0.061 0.000 1.048 155 T CA 1.266 63.350 62.100 -0.027 0.000 1.139 155 T CB -0.161 68.710 68.868 0.005 0.000 0.874 155 T HN 0.441 nan 8.240 nan 0.000 0.455 156 Q N 1.410 121.174 119.800 -0.060 0.000 1.990 156 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 156 Q C 2.551 178.473 176.000 -0.130 0.000 0.980 156 Q CA 1.382 57.144 55.803 -0.068 0.000 0.832 156 Q CB -0.485 28.229 28.738 -0.041 0.000 0.897 156 Q HN 0.652 nan 8.270 nan 0.000 0.427 157 Q N 0.387 120.068 119.800 -0.198 0.000 2.029 157 Q HA -0.197 4.143 4.340 -0.000 0.000 0.209 157 Q C 2.286 177.956 176.000 -0.550 0.000 0.999 157 Q CA 1.586 57.149 55.803 -0.400 0.000 0.857 157 Q CB -0.425 27.960 28.738 -0.587 0.000 0.926 157 Q HN 0.386 nan 8.270 nan 0.000 0.415 158 I N 0.358 120.617 120.570 -0.518 0.000 2.151 158 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 158 I C 2.426 178.457 176.117 -0.142 0.000 1.080 158 I CA 0.852 61.967 61.300 -0.308 0.000 1.339 158 I CB -0.411 37.521 38.000 -0.114 0.000 1.039 158 I HN 0.239 nan 8.210 nan 0.000 0.409 159 L N 1.060 122.212 121.223 -0.119 0.000 1.970 159 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 159 L C 2.412 179.253 176.870 -0.049 0.000 1.071 159 L CA 2.009 56.807 54.840 -0.071 0.000 0.751 159 L CB -0.627 41.394 42.059 -0.064 0.000 0.889 159 L HN 0.078 nan 8.230 nan 0.000 0.432 160 I N 0.226 120.759 120.570 -0.061 0.000 2.118 160 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 160 I C 2.738 178.862 176.117 0.012 0.000 1.070 160 I CA 1.698 62.982 61.300 -0.027 0.000 1.327 160 I CB -2.012 35.968 38.000 -0.034 0.000 1.034 160 I HN 0.415 nan 8.210 nan 0.000 0.405 161 A N 0.605 123.438 122.820 0.021 0.000 1.948 161 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 161 A C 2.444 180.114 177.584 0.144 0.000 1.177 161 A CA 1.648 53.793 52.037 0.180 0.000 0.636 161 A CB -0.819 18.417 19.000 0.393 0.000 0.815 161 A HN 0.439 nan 8.150 nan 0.000 0.449 162 L N -1.693 119.570 121.223 0.067 0.000 2.095 162 L HA -0.142 4.198 4.340 -0.000 0.000 0.204 162 L C 2.852 179.727 176.870 0.008 0.000 1.080 162 L CA 1.153 56.006 54.840 0.021 0.000 0.759 162 L CB -0.426 41.618 42.059 -0.025 0.000 0.914 162 L HN 0.444 nan 8.230 nan 0.000 0.439 163 Q N -0.650 119.160 119.800 0.017 0.000 2.061 163 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 163 Q C 2.146 178.161 176.000 0.024 0.000 0.984 163 Q CA 2.314 58.132 55.803 0.026 0.000 0.846 163 Q CB -0.115 28.636 28.738 0.021 0.000 0.902 163 Q HN 0.427 nan 8.270 nan 0.000 0.421 164 T N 0.957 115.526 114.554 0.025 0.000 2.708 164 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 164 T C 1.653 176.366 174.700 0.022 0.000 1.037 164 T CA 0.910 63.022 62.100 0.020 0.000 1.146 164 T CB -0.146 68.734 68.868 0.021 0.000 0.865 164 T HN 0.209 nan 8.240 nan 0.000 0.435 165 L N 0.189 121.434 121.223 0.037 0.000 2.465 165 L HA 0.124 4.464 4.340 -0.000 0.000 0.224 165 L C 1.756 178.633 176.870 0.011 0.000 1.145 165 L CA 0.804 55.664 54.840 0.034 0.000 0.834 165 L CB -0.226 41.873 42.059 0.068 0.000 0.944 165 L HN 0.278 nan 8.230 nan 0.000 0.451 166 L N -1.302 119.924 121.223 0.005 0.000 2.701 166 L HA 0.299 4.639 4.340 -0.000 0.000 0.238 166 L C 1.216 178.110 176.870 0.040 0.000 1.106 166 L CA 0.186 55.033 54.840 0.012 0.000 0.898 166 L CB 0.207 42.260 42.059 -0.010 0.000 1.188 166 L HN 0.260 nan 8.230 nan 0.000 0.508 167 G N 1.668 110.487 108.800 0.032 0.000 2.314 167 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.292 167 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.292 167 G C -0.042 174.884 174.900 0.042 0.000 1.059 167 G CA 0.598 45.716 45.100 0.031 0.000 0.982 167 G HN 0.299 nan 8.290 nan 0.000 0.505 168 T N -1.013 113.573 114.554 0.054 0.000 2.932 168 T HA 0.449 4.799 4.350 -0.000 0.000 0.318 168 T C 0.514 175.253 174.700 0.064 0.000 1.265 168 T CA -0.786 61.353 62.100 0.065 0.000 1.036 168 T CB 1.584 70.517 68.868 0.109 0.000 1.209 168 T HN -0.010 nan 8.240 nan 0.000 0.484 169 N N 1.226 119.958 118.700 0.052 0.000 2.412 169 N HA 0.023 4.763 4.740 -0.000 0.000 0.184 169 N C 0.070 175.635 175.510 0.092 0.000 1.101 169 N CA 0.092 53.173 53.050 0.052 0.000 0.881 169 N CB 0.105 38.609 38.487 0.029 0.000 0.969 169 N HN 0.412 nan 8.380 nan 0.000 0.459 170 N N 1.002 119.769 118.700 0.112 0.000 3.193 170 N HA 0.062 4.802 4.740 -0.000 0.000 0.312 170 N C -0.709 175.044 175.510 0.405 0.000 1.261 170 N CA 0.199 53.361 53.050 0.187 0.000 1.208 170 N CB 0.419 38.939 38.487 0.054 0.000 1.471 170 N HN -0.103 nan 8.380 nan 0.000 0.548 171 V N -0.147 119.960 119.914 0.321 0.000 2.876 171 V HA 0.851 4.971 4.120 -0.000 0.000 0.312 171 V C -0.395 175.582 176.094 -0.196 0.000 1.085 171 V CA -1.068 61.306 62.300 0.122 0.000 0.945 171 V CB 2.099 33.959 31.823 0.063 0.000 1.017 171 V HN 0.355 nan 8.190 nan 0.000 0.428 172 A N 3.051 125.496 122.820 -0.625 0.000 2.449 172 A HA 0.932 5.252 4.320 -0.000 0.000 0.302 172 A C -1.530 175.728 177.584 -0.544 0.000 1.048 172 A CA -0.551 50.911 52.037 -0.958 0.000 0.708 172 A CB 2.089 19.630 19.000 -2.433 0.000 1.274 172 A HN 0.738 nan 8.150 nan 0.000 0.410 173 V N 1.022 120.777 119.914 -0.265 0.000 2.686 173 V HA 0.742 4.862 4.120 -0.000 0.000 0.306 173 V C -0.181 175.977 176.094 0.106 0.000 1.065 173 V CA -0.431 61.857 62.300 -0.021 0.000 0.894 173 V CB 1.963 33.767 31.823 -0.031 0.000 1.004 173 V HN 0.991 nan 8.190 nan 0.000 0.424 174 S N 5.051 120.861 115.700 0.183 0.000 2.557 174 S HA 0.822 5.292 4.470 -0.000 0.000 0.291 174 S C -1.139 173.506 174.600 0.075 0.000 1.116 174 S CA -0.443 57.841 58.200 0.140 0.000 0.992 174 S CB 1.041 64.329 63.200 0.147 0.000 1.028 174 S HN 0.565 nan 8.310 nan 0.000 0.484 175 I N 3.300 123.902 120.570 0.054 0.000 2.498 175 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 175 I C -1.015 175.124 176.117 0.037 0.000 1.032 175 I CA -0.631 60.694 61.300 0.042 0.000 1.073 175 I CB 2.075 40.101 38.000 0.042 0.000 1.251 175 I HN 0.533 nan 8.210 nan 0.000 0.426 176 D N 5.806 126.222 120.400 0.027 0.000 2.471 176 D HA 0.702 5.342 4.640 -0.000 0.000 0.245 176 D C -1.188 175.129 176.300 0.029 0.000 1.116 176 D CA 0.019 54.034 54.000 0.026 0.000 0.853 176 D CB 2.087 42.892 40.800 0.008 0.000 1.123 176 D HN 0.660 nan 8.370 nan 0.000 0.540 177 A N 2.440 125.292 122.820 0.053 0.000 2.569 177 A HA 0.712 5.032 4.320 -0.000 0.000 0.290 177 A C -1.363 176.271 177.584 0.083 0.000 1.136 177 A CA -0.566 51.496 52.037 0.041 0.000 0.710 177 A CB 1.648 20.643 19.000 -0.008 0.000 1.303 177 A HN 0.254 nan 8.150 nan 0.000 0.413 178 V N 1.823 121.760 119.914 0.038 0.000 2.448 178 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 178 V C -0.681 175.415 176.094 0.003 0.000 1.025 178 V CA -0.469 61.844 62.300 0.023 0.000 0.859 178 V CB 1.392 33.161 31.823 -0.091 0.000 0.988 178 V HN 0.847 nan 8.190 nan 0.000 0.431 179 H N 5.306 124.330 119.070 -0.077 0.000 2.690 179 H HA 0.198 4.754 4.556 -0.000 0.000 0.289 179 H C -0.282 174.994 175.328 -0.086 0.000 1.089 179 H CA -0.190 55.848 56.048 -0.017 0.000 1.299 179 H CB 0.991 30.742 29.762 -0.018 0.000 1.405 179 H HN 0.658 nan 8.280 nan 0.000 0.463 180 Y N 1.034 121.357 120.300 0.038 0.000 2.680 180 Y HA -0.140 4.410 4.550 -0.000 0.000 0.303 180 Y C 2.314 178.203 175.900 -0.019 0.000 1.166 180 Y CA 0.382 58.488 58.100 0.010 0.000 1.344 180 Y CB -0.217 38.241 38.460 -0.003 0.000 1.002 180 Y HN 0.654 nan 8.280 nan 0.000 0.537 181 C N -3.737 115.599 119.300 0.060 0.000 2.673 181 C HA 0.375 4.835 4.460 -0.000 0.000 0.274 181 C C 1.582 176.488 174.990 -0.140 0.000 1.276 181 C CA -0.290 58.642 59.018 -0.142 0.000 1.701 181 C CB -1.330 26.195 27.740 -0.359 0.000 1.836 181 C HN 0.226 nan 8.230 nan 0.000 0.596 182 V N 0.388 120.265 119.914 -0.061 0.000 3.219 182 V HA 0.117 4.237 4.120 -0.000 0.000 0.240 182 V C 2.546 178.593 176.094 -0.078 0.000 1.222 182 V CA 1.189 63.447 62.300 -0.070 0.000 1.181 182 V CB -0.138 31.645 31.823 -0.066 0.000 0.941 182 V HN 0.508 nan 8.190 nan 0.000 0.471 183 K N 1.273 121.606 120.400 -0.112 0.000 2.099 183 K HA 0.133 4.453 4.320 -0.000 0.000 0.203 183 K C 1.805 178.369 176.600 -0.060 0.000 1.047 183 K CA 1.208 57.415 56.287 -0.135 0.000 0.963 183 K CB -0.054 32.260 32.500 -0.310 0.000 0.759 183 K HN 0.344 nan 8.250 nan 0.000 0.451 184 A N 1.715 124.536 122.820 0.001 0.000 2.251 184 A HA 0.055 4.375 4.320 -0.000 0.000 0.209 184 A C 0.530 178.136 177.584 0.036 0.000 1.187 184 A CA -0.059 52.023 52.037 0.075 0.000 0.823 184 A CB -0.161 18.960 19.000 0.202 0.000 0.846 184 A HN 0.385 nan 8.150 nan 0.000 0.486 185 R N -3.064 117.435 120.500 -0.001 0.000 2.774 185 R HA 0.428 4.768 4.340 -0.000 0.000 0.279 185 R C 0.424 176.707 176.300 -0.029 0.000 1.022 185 R CA 0.353 56.446 56.100 -0.011 0.000 0.855 185 R CB -0.411 29.880 30.300 -0.015 0.000 1.279 185 R HN 1.295 nan 8.270 nan 0.000 0.485 186 G N 1.916 110.706 108.800 -0.016 0.000 2.557 186 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.292 186 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.292 186 G C 0.627 175.520 174.900 -0.012 0.000 1.162 186 G CA 0.489 45.582 45.100 -0.012 0.000 0.964 186 G HN 0.731 nan 8.290 nan 0.000 0.541 187 I N 2.852 123.411 120.570 -0.018 0.000 3.001 187 I HA 0.172 4.342 4.170 -0.000 0.000 0.268 187 I C 1.571 177.675 176.117 -0.022 0.000 1.267 187 I CA 1.179 62.469 61.300 -0.018 0.000 1.472 187 I CB -0.703 37.283 38.000 -0.022 0.000 1.089 187 I HN 0.508 nan 8.210 nan 0.000 0.468 188 R N 1.581 122.064 120.500 -0.027 0.000 3.158 188 R HA -0.221 4.119 4.340 -0.000 0.000 0.244 188 R C -0.249 176.029 176.300 -0.035 0.000 0.900 188 R CA 0.766 56.849 56.100 -0.029 0.000 0.618 188 R CB -2.026 28.265 30.300 -0.015 0.000 1.061 188 R HN 0.425 nan 8.270 nan 0.000 0.471 189 D N 0.116 120.488 120.400 -0.047 0.000 2.347 189 D HA 0.265 4.905 4.640 -0.000 0.000 0.235 189 D C 0.685 176.946 176.300 -0.065 0.000 1.149 189 D CA 0.223 54.194 54.000 -0.048 0.000 0.850 189 D CB 1.019 41.790 40.800 -0.049 0.000 1.061 189 D HN 0.390 nan 8.370 nan 0.000 0.487 190 A N 2.952 125.740 122.820 -0.054 0.000 2.278 190 A HA 0.067 4.387 4.320 -0.000 0.000 0.212 190 A C 1.439 178.988 177.584 -0.060 0.000 1.213 190 A CA 0.641 52.639 52.037 -0.065 0.000 0.840 190 A CB -0.077 18.899 19.000 -0.041 0.000 0.866 190 A HN 0.606 nan 8.150 nan 0.000 0.489 191 T N -3.595 110.928 114.554 -0.051 0.000 2.966 191 T HA 0.150 4.500 4.350 -0.000 0.000 0.254 191 T C 0.942 175.620 174.700 -0.037 0.000 0.961 191 T CA 0.559 62.636 62.100 -0.038 0.000 0.915 191 T CB -0.637 68.215 68.868 -0.026 0.000 1.186 191 T HN 0.447 nan 8.240 nan 0.000 0.505 192 S N 1.596 117.270 115.700 -0.043 0.000 2.585 192 S HA 0.741 5.211 4.470 -0.000 0.000 0.273 192 S C 0.055 174.635 174.600 -0.032 0.000 1.339 192 S CA -0.427 57.751 58.200 -0.037 0.000 1.028 192 S CB 1.026 64.199 63.200 -0.044 0.000 0.906 192 S HN 0.904 nan 8.310 nan 0.000 0.528 193 A N 1.644 124.455 122.820 -0.015 0.000 2.527 193 A HA 0.836 5.156 4.320 -0.000 0.000 0.293 193 A C -0.272 177.319 177.584 0.012 0.000 1.117 193 A CA -0.910 51.133 52.037 0.011 0.000 0.723 193 A CB 1.505 20.515 19.000 0.016 0.000 1.313 193 A HN 0.806 nan 8.150 nan 0.000 0.411 194 T N 1.058 115.639 114.554 0.046 0.000 2.887 194 T HA 0.700 5.050 4.350 -0.000 0.000 0.288 194 T C -0.720 174.005 174.700 0.042 0.000 1.021 194 T CA -0.223 61.893 62.100 0.026 0.000 1.000 194 T CB 1.633 70.502 68.868 0.002 0.000 1.034 194 T HN 0.611 nan 8.240 nan 0.000 0.467 195 T N 2.748 117.316 114.554 0.024 0.000 2.841 195 T HA 0.675 5.025 4.350 -0.000 0.000 0.285 195 T C -0.362 174.356 174.700 0.030 0.000 0.991 195 T CA -0.818 61.297 62.100 0.026 0.000 0.966 195 T CB 1.282 70.157 68.868 0.011 0.000 0.962 195 T HN 0.776 nan 8.240 nan 0.000 0.438 196 T N -0.176 114.402 114.554 0.041 0.000 2.886 196 T HA 0.841 5.191 4.350 -0.000 0.000 0.292 196 T C -0.271 174.460 174.700 0.051 0.000 1.012 196 T CA -0.922 61.203 62.100 0.042 0.000 0.982 196 T CB 1.838 70.732 68.868 0.043 0.000 1.018 196 T HN 0.659 nan 8.240 nan 0.000 0.451 197 T N -0.972 113.616 114.554 0.057 0.000 2.896 197 T HA 0.768 5.118 4.350 -0.000 0.000 0.297 197 T C -0.940 173.789 174.700 0.048 0.000 1.108 197 T CA -0.795 61.351 62.100 0.077 0.000 1.004 197 T CB 1.850 70.799 68.868 0.136 0.000 1.159 197 T HN 0.633 nan 8.240 nan 0.000 0.499 198 S N 1.470 117.183 115.700 0.022 0.000 2.594 198 S HA 0.650 5.120 4.470 -0.000 0.000 0.296 198 S C -0.955 173.614 174.600 -0.052 0.000 1.124 198 S CA -0.822 57.373 58.200 -0.009 0.000 1.011 198 S CB 0.700 63.886 63.200 -0.024 0.000 1.016 198 S HN 0.728 nan 8.310 nan 0.000 0.485 199 L N 2.337 123.544 121.223 -0.026 0.000 2.356 199 L HA 0.829 5.169 4.340 -0.000 0.000 0.277 199 L C 0.659 177.541 176.870 0.020 0.000 0.996 199 L CA -0.707 54.109 54.840 -0.039 0.000 0.822 199 L CB 1.666 43.740 42.059 0.026 0.000 1.256 199 L HN 0.750 nan 8.230 nan 0.000 0.413 200 G N 0.503 109.332 108.800 0.047 0.000 2.753 200 G HA2 0.601 4.561 3.960 -0.000 0.000 0.285 200 G HA3 0.601 4.561 3.960 -0.000 0.000 0.285 200 G C 0.540 175.501 174.900 0.101 0.000 1.344 200 G CA -0.137 45.002 45.100 0.065 0.000 1.050 200 G HN 0.880 nan 8.290 nan 0.000 0.532 201 G N -0.485 108.349 108.800 0.056 0.000 2.667 201 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.379 201 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.379 201 G C 1.479 176.365 174.900 -0.024 0.000 1.236 201 G CA 1.103 46.213 45.100 0.017 0.000 0.946 201 G HN 0.823 nan 8.290 nan 0.000 0.573 202 L N -0.622 120.530 121.223 -0.118 0.000 2.131 202 L HA 0.023 4.363 4.340 -0.000 0.000 0.210 202 L C 2.827 179.565 176.870 -0.219 0.000 1.092 202 L CA 1.155 55.865 54.840 -0.218 0.000 0.759 202 L CB -0.382 41.463 42.059 -0.356 0.000 0.903 202 L HN 0.387 nan 8.230 nan 0.000 0.435 203 F N -0.131 119.785 119.950 -0.057 0.000 2.641 203 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 203 F C 2.362 178.133 175.800 -0.048 0.000 1.146 203 F CA 1.021 58.978 58.000 -0.072 0.000 1.464 203 F CB -0.313 38.574 39.000 -0.189 0.000 1.101 203 F HN 0.015 nan 8.300 nan 0.000 0.585 204 K N -0.670 119.787 120.400 0.095 0.000 2.387 204 K HA 0.011 4.331 4.320 -0.000 0.000 0.197 204 K C 2.113 178.720 176.600 0.012 0.000 1.127 204 K CA 0.875 57.196 56.287 0.056 0.000 0.950 204 K CB 0.192 32.718 32.500 0.044 0.000 1.017 204 K HN 0.180 nan 8.250 nan 0.000 0.519 205 S N -0.572 115.121 115.700 -0.011 0.000 2.444 205 S HA 0.037 4.507 4.470 -0.000 0.000 0.223 205 S C 1.043 175.615 174.600 -0.046 0.000 1.054 205 S CA 0.038 58.221 58.200 -0.028 0.000 0.947 205 S CB -0.035 63.147 63.200 -0.030 0.000 0.850 205 S HN 0.071 nan 8.310 nan 0.000 0.527 206 S N 2.100 117.762 115.700 -0.063 0.000 2.503 206 S HA 0.179 4.649 4.470 -0.000 0.000 0.317 206 S C 1.061 175.617 174.600 -0.073 0.000 1.162 206 S CA -0.401 57.756 58.200 -0.072 0.000 1.124 206 S CB 0.387 63.528 63.200 -0.098 0.000 1.207 206 S HN 0.430 nan 8.310 nan 0.000 0.538 207 Q N 4.858 124.605 119.800 -0.088 0.000 2.112 207 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 207 Q C 1.810 177.739 176.000 -0.119 0.000 0.987 207 Q CA 2.578 58.289 55.803 -0.154 0.000 0.858 207 Q CB -0.574 28.072 28.738 -0.153 0.000 0.905 207 Q HN 0.921 nan 8.270 nan 0.000 0.420 208 N N -1.456 117.214 118.700 -0.050 0.000 2.069 208 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 208 N C 1.352 176.882 175.510 0.034 0.000 1.031 208 N CA 2.344 55.395 53.050 0.003 0.000 0.852 208 N CB -0.648 37.837 38.487 -0.004 0.000 1.018 208 N HN 0.226 nan 8.380 nan 0.000 0.423 209 T N -0.202 114.349 114.554 -0.005 0.000 2.985 209 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 209 T C 1.731 176.522 174.700 0.151 0.000 1.076 209 T CA 0.490 62.592 62.100 0.004 0.000 1.135 209 T CB -0.128 68.630 68.868 -0.183 0.000 0.890 209 T HN 0.314 nan 8.240 nan 0.000 0.480 210 R N 0.460 121.030 120.500 0.116 0.000 2.066 210 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 210 R C 1.956 178.455 176.300 0.333 0.000 1.131 210 R CA 1.555 57.785 56.100 0.216 0.000 0.955 210 R CB -0.252 30.067 30.300 0.031 0.000 0.851 210 R HN 0.556 nan 8.270 nan 0.000 0.432 211 H N -0.689 118.477 119.070 0.159 0.000 2.502 211 H HA 0.026 4.582 4.556 -0.000 0.000 0.283 211 H C 1.659 177.063 175.328 0.128 0.000 1.015 211 H CA 0.530 56.652 56.048 0.124 0.000 1.298 211 H CB 0.399 30.204 29.762 0.072 0.000 1.411 211 H HN 0.406 nan 8.280 nan 0.000 0.556 212 E N 0.384 120.752 120.200 0.280 0.000 2.110 212 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 212 E C 1.534 178.285 176.600 0.251 0.000 0.988 212 E CA 0.810 57.342 56.400 0.220 0.000 0.804 212 E CB 0.037 29.856 29.700 0.199 0.000 0.745 212 E HN 0.362 nan 8.360 nan 0.000 0.458 213 F N 1.187 121.265 119.950 0.213 0.000 2.098 213 F HA -0.107 4.420 4.527 -0.000 0.000 0.294 213 F C 1.873 177.719 175.800 0.077 0.000 1.107 213 F CA 1.166 59.262 58.000 0.160 0.000 1.234 213 F CB -0.273 38.831 39.000 0.173 0.000 1.002 213 F HN -0.102 nan 8.300 nan 0.000 0.472 214 L N 0.363 121.572 121.223 -0.023 0.000 2.079 214 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 214 L C 2.725 179.469 176.870 -0.210 0.000 1.081 214 L CA 1.666 56.402 54.840 -0.173 0.000 0.752 214 L CB -0.838 41.262 42.059 0.068 0.000 0.896 214 L HN 0.175 nan 8.230 nan 0.000 0.433 215 R N 0.485 120.922 120.500 -0.106 0.000 2.152 215 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 215 R C 2.140 178.353 176.300 -0.145 0.000 1.117 215 R CA 1.336 57.375 56.100 -0.103 0.000 0.981 215 R CB -0.070 30.213 30.300 -0.027 0.000 0.870 215 R HN 0.365 nan 8.270 nan 0.000 0.451 216 A N 0.527 123.239 122.820 -0.179 0.000 1.975 216 A HA 0.110 4.430 4.320 -0.000 0.000 0.215 216 A C 1.002 178.326 177.584 -0.433 0.000 1.170 216 A CA 0.156 52.102 52.037 -0.153 0.000 0.656 216 A CB 0.007 18.982 19.000 -0.042 0.000 0.821 216 A HN 0.107 nan 8.150 nan 0.000 0.449 217 V N -0.227 119.373 119.914 -0.523 0.000 3.139 217 V HA 0.279 4.399 4.120 -0.000 0.000 0.307 217 V C 0.923 176.726 176.094 -0.486 0.000 1.095 217 V CA 0.391 62.384 62.300 -0.511 0.000 1.160 217 V CB 0.362 31.892 31.823 -0.488 0.000 1.003 217 V HN 0.771 nan 8.190 nan 0.000 0.489 218 R N 2.271 122.552 120.500 -0.364 0.000 2.872 218 R HA -0.141 4.199 4.340 -0.000 0.000 0.287 218 R C -0.782 175.354 176.300 -0.273 0.000 0.969 218 R CA 0.325 56.282 56.100 -0.238 0.000 0.653 218 R CB -2.418 27.780 30.300 -0.170 0.000 1.565 218 R HN 0.872 nan 8.270 nan 0.000 0.432 219 H N 2.929 121.994 119.070 -0.009 0.000 2.410 219 H HA 0.126 4.682 4.556 -0.000 0.000 0.232 219 H C -0.021 175.335 175.328 0.047 0.000 1.535 219 H CA -0.516 55.540 56.048 0.014 0.000 1.310 219 H CB 0.261 30.020 29.762 -0.006 0.000 1.518 219 H HN 0.320 nan 8.280 nan 0.000 0.545 220 H N 3.898 123.006 119.070 0.064 0.000 3.342 220 H HA -0.080 4.476 4.556 -0.000 0.000 0.237 220 H C -0.165 175.190 175.328 0.044 0.000 1.044 220 H CA 0.468 56.539 56.048 0.039 0.000 1.436 220 H CB -0.550 29.221 29.762 0.015 0.000 1.569 220 H HN 0.655 nan 8.280 nan 0.000 0.507 221 N N 0.000 118.720 118.700 0.033 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.087 53.050 0.061 0.000 0.885 221 N CB 0.000 38.550 38.487 0.104 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667