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 1m4d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTQVHTARL VHTADLDSET RQDIRQMVTG AFAGDFTETD WEHTLGGMHA DATA SEQUENCE LIWHHGAIIA HAAVIQRRLI YRGNALRCGY VEGVAVRADW RGQRLVSALL DATA SEQUENCE DAVEQVMRGA YQLGALSSSA RARRLYASRG WLPWHGPTSV LAPTGPVRTP DATA SEQUENCE DDDGTVFVLP IDISLDTSAE LMCDWRAGDV W 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.089 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.101 0.000 1.302 2 H N 1.537 120.606 119.070 -0.002 0.000 2.548 2 H HA 0.472 5.029 4.556 0.002 0.000 0.366 2 H C 1.085 176.407 175.328 -0.010 0.000 1.433 2 H CA 0.455 56.500 56.048 -0.005 0.000 1.443 2 H CB 0.057 29.818 29.762 -0.003 0.000 1.594 2 H HN 0.649 nan 8.280 nan 0.000 0.608 3 T N -3.558 111.117 114.554 0.202 0.000 2.977 3 T HA -0.173 4.178 4.350 0.002 0.000 0.271 3 T C 0.553 175.311 174.700 0.097 0.000 1.105 3 T CA 0.790 62.948 62.100 0.096 0.000 1.116 3 T CB -0.476 68.430 68.868 0.064 0.000 0.878 3 T HN 0.657 nan 8.240 nan 0.000 0.509 4 Q N -0.932 119.032 119.800 0.274 0.000 2.493 4 Q HA -0.134 4.207 4.340 0.002 0.000 0.260 4 Q C 0.167 176.253 176.000 0.142 0.000 0.905 4 Q CA 0.605 56.518 55.803 0.184 0.000 1.140 4 Q CB -2.808 25.943 28.738 0.021 0.000 1.435 4 Q HN 0.628 nan 8.270 nan 0.000 0.581 5 V N 1.430 121.394 119.914 0.084 0.000 2.540 5 V HA -0.022 4.099 4.120 0.002 0.000 0.297 5 V C 1.414 177.509 176.094 0.001 0.000 1.024 5 V CA 1.547 63.813 62.300 -0.057 0.000 1.105 5 V CB -0.236 31.466 31.823 -0.202 0.000 0.938 5 V HN 0.721 nan 8.190 nan 0.000 0.482 6 H N 1.654 120.753 119.070 0.048 0.000 3.179 6 H HA -0.161 4.396 4.556 0.002 0.000 0.250 6 H C 0.641 175.995 175.328 0.043 0.000 1.142 6 H CA 0.560 56.620 56.048 0.020 0.000 1.165 6 H CB -1.473 28.277 29.762 -0.020 0.000 1.253 6 H HN 0.729 nan 8.280 nan 0.000 0.325 7 T N 0.900 115.566 114.554 0.185 0.000 2.884 7 T HA 0.480 4.831 4.350 0.002 0.000 0.298 7 T C 0.704 175.487 174.700 0.138 0.000 0.998 7 T CA 0.115 62.303 62.100 0.147 0.000 1.124 7 T CB 1.097 70.056 68.868 0.151 0.000 0.931 7 T HN 0.451 nan 8.240 nan 0.000 0.531 8 A N 4.551 127.433 122.820 0.103 0.000 2.440 8 A HA 0.435 4.756 4.320 0.002 0.000 0.251 8 A C 0.412 178.067 177.584 0.119 0.000 1.089 8 A CA -0.271 51.823 52.037 0.095 0.000 0.779 8 A CB 0.241 19.272 19.000 0.051 0.000 1.022 8 A HN 0.836 nan 8.150 nan 0.000 0.492 9 R N 1.457 122.053 120.500 0.160 0.000 2.460 9 R HA 0.530 4.871 4.340 0.002 0.000 0.303 9 R C -1.206 175.189 176.300 0.158 0.000 0.968 9 R CA -0.499 55.705 56.100 0.174 0.000 0.889 9 R CB 1.449 31.908 30.300 0.264 0.000 1.123 9 R HN 0.661 nan 8.270 nan 0.000 0.455 10 L N 3.189 124.492 121.223 0.133 0.000 2.275 10 L HA 0.488 4.829 4.340 0.002 0.000 0.288 10 L C -0.646 176.321 176.870 0.161 0.000 1.046 10 L CA -0.808 54.110 54.840 0.131 0.000 0.805 10 L CB 1.544 43.665 42.059 0.103 0.000 1.193 10 L HN 0.284 nan 8.230 nan 0.000 0.426 11 V N 2.378 122.411 119.914 0.199 0.000 2.577 11 V HA 0.270 4.391 4.120 0.002 0.000 0.303 11 V C -0.130 176.130 176.094 0.276 0.000 1.042 11 V CA -0.758 61.677 62.300 0.226 0.000 0.872 11 V CB 1.834 33.797 31.823 0.234 0.000 0.998 11 V HN 0.653 nan 8.190 nan 0.000 0.423 12 H N 2.461 121.636 119.070 0.174 0.000 2.790 12 H HA 0.087 4.644 4.556 0.002 0.000 0.358 12 H C 1.168 176.647 175.328 0.251 0.000 1.103 12 H CA 0.887 57.045 56.048 0.183 0.000 1.426 12 H CB 1.748 31.578 29.762 0.113 0.000 1.424 12 H HN 0.790 nan 8.280 nan 0.000 0.599 13 T N 3.662 118.114 114.554 -0.171 0.000 2.685 13 T HA -0.228 4.123 4.350 0.002 0.000 0.268 13 T C 1.998 176.795 174.700 0.162 0.000 1.034 13 T CA 1.783 63.929 62.100 0.076 0.000 1.149 13 T CB -0.360 68.507 68.868 -0.002 0.000 0.860 13 T HN 0.698 nan 8.240 nan 0.000 0.449 14 A N 1.404 124.452 122.820 0.380 0.000 2.067 14 A HA -0.086 4.235 4.320 0.002 0.000 0.219 14 A C 1.774 179.477 177.584 0.198 0.000 1.158 14 A CA 1.252 53.463 52.037 0.290 0.000 0.661 14 A CB -0.228 18.947 19.000 0.291 0.000 0.801 14 A HN 0.380 nan 8.150 nan 0.000 0.452 15 D N -0.482 120.050 120.400 0.219 0.000 2.340 15 D HA 0.175 4.816 4.640 0.002 0.000 0.217 15 D C 0.003 176.383 176.300 0.132 0.000 1.081 15 D CA 0.079 54.172 54.000 0.155 0.000 0.842 15 D CB 0.109 41.005 40.800 0.159 0.000 0.934 15 D HN 0.362 nan 8.370 nan 0.000 0.511 16 L N 2.339 123.632 121.223 0.116 0.000 2.313 16 L HA 0.110 4.451 4.340 0.002 0.000 0.282 16 L C 0.503 177.429 176.870 0.092 0.000 1.092 16 L CA -0.691 54.204 54.840 0.091 0.000 0.831 16 L CB 0.569 42.641 42.059 0.022 0.000 1.159 16 L HN -0.058 nan 8.230 nan 0.000 0.442 17 D N 0.865 121.327 120.400 0.103 0.000 2.360 17 D HA 0.000 4.641 4.640 0.002 0.000 0.242 17 D C 1.146 177.493 176.300 0.078 0.000 1.184 17 D CA -0.447 53.604 54.000 0.085 0.000 0.930 17 D CB 0.958 41.807 40.800 0.082 0.000 1.161 17 D HN 0.372 nan 8.370 nan 0.000 0.447 18 S N 0.299 116.038 115.700 0.064 0.000 2.372 18 S HA -0.312 4.159 4.470 0.002 0.000 0.227 18 S C 1.562 176.188 174.600 0.044 0.000 1.044 18 S CA 1.841 60.073 58.200 0.053 0.000 1.050 18 S CB -0.466 62.760 63.200 0.043 0.000 0.901 18 S HN 0.559 nan 8.310 nan 0.000 0.447 19 E N 0.174 120.405 120.200 0.052 0.000 2.106 19 E HA -0.046 4.305 4.350 0.002 0.000 0.192 19 E C 2.331 178.963 176.600 0.054 0.000 0.984 19 E CA 1.697 58.127 56.400 0.049 0.000 0.806 19 E CB -0.603 29.137 29.700 0.067 0.000 0.750 19 E HN 0.518 nan 8.360 nan 0.000 0.458 20 T N 0.190 114.800 114.554 0.093 0.000 2.737 20 T HA -0.134 4.217 4.350 0.002 0.000 0.265 20 T C 1.851 176.554 174.700 0.004 0.000 1.038 20 T CA 1.300 63.450 62.100 0.084 0.000 1.144 20 T CB -0.170 68.807 68.868 0.182 0.000 0.866 20 T HN 0.086 nan 8.240 nan 0.000 0.434 21 R N 0.945 121.462 120.500 0.029 0.000 2.091 21 R HA -0.152 4.189 4.340 0.002 0.000 0.238 21 R C 2.475 178.756 176.300 -0.032 0.000 1.136 21 R CA 1.644 57.770 56.100 0.044 0.000 0.959 21 R CB -0.130 30.229 30.300 0.098 0.000 0.856 21 R HN 0.513 nan 8.270 nan 0.000 0.437 22 Q N -0.233 119.532 119.800 -0.059 0.000 2.079 22 Q HA -0.166 4.175 4.340 0.002 0.000 0.200 22 Q C 1.739 177.639 176.000 -0.167 0.000 0.974 22 Q CA 1.401 57.121 55.803 -0.137 0.000 0.840 22 Q CB -0.151 28.536 28.738 -0.085 0.000 0.898 22 Q HN 0.335 nan 8.270 nan 0.000 0.430 23 D N 1.077 121.411 120.400 -0.110 0.000 2.104 23 D HA -0.158 4.483 4.640 0.002 0.000 0.194 23 D C 1.698 177.891 176.300 -0.178 0.000 0.994 23 D CA 1.143 55.071 54.000 -0.120 0.000 0.830 23 D CB -0.096 40.649 40.800 -0.092 0.000 0.959 23 D HN 0.200 nan 8.370 nan 0.000 0.452 24 I N -0.066 120.394 120.570 -0.184 0.000 2.179 24 I HA -0.227 3.944 4.170 0.002 0.000 0.242 24 I C 2.762 178.697 176.117 -0.303 0.000 1.088 24 I CA 0.974 62.151 61.300 -0.206 0.000 1.357 24 I CB -0.314 37.617 38.000 -0.116 0.000 1.051 24 I HN -0.002 nan 8.210 nan 0.000 0.409 25 R N 0.983 121.177 120.500 -0.511 0.000 2.081 25 R HA -0.261 4.080 4.340 0.002 0.000 0.235 25 R C 2.389 178.385 176.300 -0.507 0.000 1.131 25 R CA 2.096 57.636 56.100 -0.933 0.000 0.960 25 R CB -0.090 29.329 30.300 -1.469 0.000 0.856 25 R HN 0.510 nan 8.270 nan 0.000 0.436 26 Q N -0.332 119.262 119.800 -0.344 0.000 2.123 26 Q HA -0.125 4.216 4.340 0.002 0.000 0.199 26 Q C 2.036 177.928 176.000 -0.180 0.000 0.966 26 Q CA 1.282 56.950 55.803 -0.224 0.000 0.845 26 Q CB -0.513 28.128 28.738 -0.161 0.000 0.907 26 Q HN 0.198 nan 8.270 nan 0.000 0.439 27 M N 0.796 120.289 119.600 -0.179 0.000 2.067 27 M HA -0.117 4.364 4.480 0.002 0.000 0.260 27 M C 1.938 178.146 176.300 -0.153 0.000 1.069 27 M CA 1.467 56.684 55.300 -0.139 0.000 1.117 27 M CB -0.291 32.230 32.600 -0.132 0.000 1.334 27 M HN 0.255 nan 8.290 nan 0.000 0.407 28 V N 0.206 119.988 119.914 -0.221 0.000 2.343 28 V HA -0.257 3.864 4.120 0.002 0.000 0.247 28 V C 2.348 178.241 176.094 -0.336 0.000 1.051 28 V CA 2.203 64.344 62.300 -0.265 0.000 1.036 28 V CB -1.293 30.290 31.823 -0.400 0.000 0.654 28 V HN 0.523 nan 8.190 nan 0.000 0.451 29 T N 0.398 114.735 114.554 -0.362 0.000 2.746 29 T HA -0.128 4.223 4.350 0.002 0.000 0.267 29 T C 1.868 176.566 174.700 -0.004 0.000 1.039 29 T CA 1.611 63.617 62.100 -0.156 0.000 1.142 29 T CB -0.598 68.240 68.868 -0.050 0.000 0.866 29 T HN 0.621 nan 8.240 nan 0.000 0.444 30 G N 0.722 109.493 108.800 -0.048 0.000 2.448 30 G HA2 0.087 4.048 3.960 0.002 0.000 0.218 30 G HA3 0.087 4.048 3.960 0.002 0.000 0.218 30 G C 1.750 176.636 174.900 -0.025 0.000 1.135 30 G CA 0.699 45.786 45.100 -0.023 0.000 0.784 30 G HN 0.570 nan 8.290 nan 0.000 0.543 31 A N 0.177 122.965 122.820 -0.054 0.000 2.015 31 A HA 0.229 4.550 4.320 0.002 0.000 0.219 31 A C 1.751 179.204 177.584 -0.218 0.000 1.163 31 A CA 0.641 52.596 52.037 -0.137 0.000 0.646 31 A CB -0.376 18.509 19.000 -0.192 0.000 0.806 31 A HN 0.303 nan 8.150 nan 0.000 0.448 32 F N -0.551 119.359 119.950 -0.067 0.000 2.732 32 F HA 0.438 4.966 4.527 0.002 0.000 0.303 32 F C 1.397 177.216 175.800 0.031 0.000 1.110 32 F CA 0.248 58.252 58.000 0.007 0.000 1.355 32 F CB -0.128 38.923 39.000 0.086 0.000 1.081 32 F HN 0.282 nan 8.300 nan 0.000 0.565 33 A N 0.548 123.436 122.820 0.114 0.000 2.203 33 A HA 0.038 4.359 4.320 0.002 0.000 0.279 33 A C 1.675 179.332 177.584 0.122 0.000 1.396 33 A CA 0.785 52.872 52.037 0.084 0.000 0.747 33 A CB -1.863 17.162 19.000 0.042 0.000 1.151 33 A HN 1.423 nan 8.150 nan 0.000 0.345 34 G N 0.071 108.950 108.800 0.132 0.000 2.180 34 G HA2 -0.296 3.665 3.960 0.002 0.000 0.263 34 G HA3 -0.296 3.665 3.960 0.002 0.000 0.263 34 G C 0.312 175.297 174.900 0.142 0.000 0.989 34 G CA 1.325 46.497 45.100 0.120 0.000 0.692 34 G HN 1.897 nan 8.290 nan 0.000 0.526 35 D N -1.155 119.375 120.400 0.216 0.000 2.615 35 D HA 0.440 5.081 4.640 0.002 0.000 0.236 35 D C -0.246 176.161 176.300 0.179 0.000 1.233 35 D CA -0.687 53.426 54.000 0.188 0.000 0.829 35 D CB -0.290 40.648 40.800 0.230 0.000 1.024 35 D HN 0.167 nan 8.370 nan 0.000 0.490 36 F N 1.343 121.276 119.950 -0.028 0.000 2.610 36 F HA 0.302 4.831 4.527 0.003 0.000 0.355 36 F C 0.202 175.952 175.800 -0.083 0.000 1.140 36 F CA -0.668 57.242 58.000 -0.150 0.000 1.037 36 F CB 0.825 39.718 39.000 -0.179 0.000 1.287 36 F HN -0.078 nan 8.300 nan 0.000 0.457 37 T N 0.381 114.720 114.554 -0.358 0.000 2.824 37 T HA 0.275 4.626 4.350 0.002 0.000 0.277 37 T C 1.093 175.634 174.700 -0.266 0.000 0.975 37 T CA -0.358 61.601 62.100 -0.236 0.000 0.966 37 T CB 1.163 69.900 68.868 -0.218 0.000 1.054 37 T HN 0.684 nan 8.240 nan 0.000 0.533 38 E N -0.013 120.107 120.200 -0.135 0.000 2.110 38 E HA -0.107 4.244 4.350 0.002 0.000 0.193 38 E C 2.181 178.696 176.600 -0.142 0.000 0.988 38 E CA 1.560 57.926 56.400 -0.057 0.000 0.804 38 E CB -0.307 29.372 29.700 -0.035 0.000 0.745 38 E HN 0.726 nan 8.360 nan 0.000 0.458 39 T N 1.021 115.409 114.554 -0.276 0.000 2.821 39 T HA -0.116 4.235 4.350 0.002 0.000 0.267 39 T C 1.223 175.432 174.700 -0.818 0.000 1.046 39 T CA 1.096 62.922 62.100 -0.457 0.000 1.139 39 T CB -0.178 68.454 68.868 -0.392 0.000 0.871 39 T HN 0.117 nan 8.240 nan 0.000 0.454 40 D N 0.265 120.202 120.400 -0.771 0.000 2.178 40 D HA -0.097 4.544 4.640 0.002 0.000 0.201 40 D C 1.720 177.585 176.300 -0.725 0.000 0.980 40 D CA 0.624 54.067 54.000 -0.927 0.000 0.842 40 D CB -0.239 39.722 40.800 -1.398 0.000 0.948 40 D HN 0.544 nan 8.370 nan 0.000 0.472 41 W N 2.143 123.042 121.300 -0.669 0.000 2.355 41 W HA -0.156 4.504 4.660 0.001 0.000 0.309 41 W C 1.942 178.411 176.519 -0.084 0.000 1.206 41 W CA 0.845 58.114 57.345 -0.126 0.000 1.284 41 W CB 0.060 29.528 29.460 0.014 0.000 1.145 41 W HN -0.078 nan 8.180 nan 0.000 0.502 42 E N 0.198 120.235 120.200 -0.272 0.000 2.118 42 E HA -0.275 4.076 4.350 0.002 0.000 0.195 42 E C 1.700 178.172 176.600 -0.215 0.000 0.992 42 E CA 1.611 57.836 56.400 -0.293 0.000 0.804 42 E CB -0.834 28.762 29.700 -0.173 0.000 0.741 42 E HN 0.571 nan 8.360 nan 0.000 0.458 43 H N -0.954 117.963 119.070 -0.255 0.000 2.545 43 H HA -0.045 4.512 4.556 0.001 0.000 0.282 43 H C 1.894 177.110 175.328 -0.187 0.000 1.020 43 H CA 1.223 57.147 56.048 -0.206 0.000 1.243 43 H CB 0.200 29.859 29.762 -0.172 0.000 1.377 43 H HN 0.223 nan 8.280 nan 0.000 0.581 44 T N -1.169 113.292 114.554 -0.154 0.000 3.107 44 T HA 0.147 4.498 4.350 0.002 0.000 0.249 44 T C 0.556 175.093 174.700 -0.272 0.000 1.096 44 T CA -0.162 61.845 62.100 -0.155 0.000 1.012 44 T CB -0.098 68.698 68.868 -0.118 0.000 0.977 44 T HN 0.057 nan 8.240 nan 0.000 0.527 45 L N 0.501 121.532 121.223 -0.321 0.000 2.360 45 L HA 0.680 5.021 4.340 0.002 0.000 0.271 45 L C 1.495 178.263 176.870 -0.171 0.000 1.057 45 L CA -0.111 54.581 54.840 -0.245 0.000 0.803 45 L CB 1.274 43.167 42.059 -0.277 0.000 1.207 45 L HN 0.374 nan 8.230 nan 0.000 0.445 46 G N 0.997 109.702 108.800 -0.160 0.000 2.211 46 G HA2 -0.126 3.835 3.960 0.002 0.000 0.201 46 G HA3 -0.126 3.835 3.960 0.002 0.000 0.201 46 G C 0.176 174.976 174.900 -0.167 0.000 0.997 46 G CA -0.225 44.807 45.100 -0.112 0.000 0.652 46 G HN 1.064 nan 8.290 nan 0.000 0.500 47 G N -0.707 107.897 108.800 -0.327 0.000 3.259 47 G HA2 0.639 4.600 3.960 0.002 0.000 0.178 47 G HA3 0.639 4.600 3.960 0.002 0.000 0.178 47 G C -0.388 174.296 174.900 -0.359 0.000 1.129 47 G CA -0.511 44.451 45.100 -0.229 0.000 0.816 47 G HN 0.215 nan 8.290 nan 0.000 0.634 48 M N 2.006 121.508 119.600 -0.164 0.000 2.129 48 M HA 0.379 4.860 4.480 0.002 0.000 0.348 48 M C -0.891 175.284 176.300 -0.208 0.000 1.116 48 M CA -0.566 54.683 55.300 -0.085 0.000 1.022 48 M CB 0.850 33.487 32.600 0.061 0.000 1.599 48 M HN 0.407 nan 8.290 nan 0.000 0.449 49 H N 1.683 120.749 119.070 -0.007 0.000 2.562 49 H HA 0.521 5.078 4.556 0.001 0.000 0.314 49 H C -0.250 175.052 175.328 -0.042 0.000 1.079 49 H CA -0.433 55.594 56.048 -0.034 0.000 1.349 49 H CB 1.122 30.944 29.762 0.100 0.000 1.432 49 H HN 0.755 nan 8.280 nan 0.000 0.479 50 A N 5.568 128.351 122.820 -0.062 0.000 2.276 50 A HA 0.476 4.797 4.320 0.002 0.000 0.300 50 A C -0.150 177.411 177.584 -0.039 0.000 1.235 50 A CA -0.527 51.495 52.037 -0.025 0.000 0.867 50 A CB 0.054 19.020 19.000 -0.056 0.000 1.137 50 A HN 0.619 nan 8.150 nan 0.000 0.527 51 L N 3.298 124.536 121.223 0.026 0.000 2.365 51 L HA 0.582 4.923 4.340 0.002 0.000 0.273 51 L C -0.707 176.120 176.870 -0.071 0.000 1.000 51 L CA -0.402 54.402 54.840 -0.060 0.000 0.819 51 L CB 2.007 44.007 42.059 -0.097 0.000 1.284 51 L HN 0.571 nan 8.230 nan 0.000 0.418 52 I N 1.131 121.596 120.570 -0.175 0.000 2.389 52 I HA 0.296 4.467 4.170 0.002 0.000 0.288 52 I C -1.118 174.885 176.117 -0.189 0.000 0.999 52 I CA -0.337 60.908 61.300 -0.092 0.000 1.129 52 I CB 1.595 39.512 38.000 -0.139 0.000 1.288 52 I HN 0.480 nan 8.210 nan 0.000 0.444 53 W N 4.526 125.817 121.300 -0.014 0.000 2.438 53 W HA 0.489 5.150 4.660 0.002 0.000 0.324 53 W C -0.086 176.433 176.519 0.000 0.000 1.119 53 W CA -0.248 57.090 57.345 -0.012 0.000 1.221 53 W CB 0.883 30.348 29.460 0.008 0.000 1.253 53 W HN 0.409 nan 8.180 nan 0.000 0.555 54 H N 1.046 120.176 119.070 0.101 0.000 3.017 54 H HA 0.213 4.770 4.556 0.002 0.000 0.340 54 H C -0.327 175.069 175.328 0.113 0.000 1.014 54 H CA -0.529 55.500 56.048 -0.031 0.000 1.341 54 H CB 0.351 29.885 29.762 -0.380 0.000 1.739 54 H HN 0.508 nan 8.280 nan 0.000 0.506 55 H N 3.457 122.457 119.070 -0.117 0.000 2.741 55 H HA -0.173 4.384 4.556 0.002 0.000 0.305 55 H C 1.490 176.890 175.328 0.121 0.000 1.169 55 H CA 1.779 57.837 56.048 0.017 0.000 1.144 55 H CB -1.519 28.315 29.762 0.120 0.000 1.397 55 H HN 1.150 nan 8.280 nan 0.000 0.409 56 G N -2.267 106.706 108.800 0.288 0.000 2.184 56 G HA2 -0.070 3.891 3.960 0.002 0.000 0.264 56 G HA3 -0.070 3.891 3.960 0.002 0.000 0.264 56 G C 0.426 175.607 174.900 0.468 0.000 0.975 56 G CA 0.669 45.971 45.100 0.336 0.000 0.642 56 G HN 1.314 nan 8.290 nan 0.000 0.536 57 A N 0.062 123.096 122.820 0.356 0.000 2.356 57 A HA 0.793 5.114 4.320 0.002 0.000 0.323 57 A C 0.120 177.676 177.584 -0.047 0.000 1.119 57 A CA -0.776 51.355 52.037 0.156 0.000 0.790 57 A CB 0.964 20.044 19.000 0.134 0.000 1.273 57 A HN 0.505 nan 8.150 nan 0.000 0.452 58 I N 3.164 123.573 120.570 -0.269 0.000 2.363 58 I HA 0.095 4.266 4.170 0.002 0.000 0.292 58 I C 0.998 176.971 176.117 -0.240 0.000 1.075 58 I CA 0.227 61.267 61.300 -0.433 0.000 1.333 58 I CB 0.381 38.108 38.000 -0.456 0.000 1.415 58 I HN 0.734 nan 8.210 nan 0.000 0.502 59 I N 2.813 123.223 120.570 -0.268 0.000 3.968 59 I HA 0.547 4.718 4.170 0.002 0.000 0.328 59 I C 0.638 176.633 176.117 -0.202 0.000 1.290 59 I CA 0.015 61.160 61.300 -0.258 0.000 1.163 59 I CB 0.367 38.016 38.000 -0.585 0.000 1.024 59 I HN 0.469 nan 8.210 nan 0.000 0.413 60 A N 0.716 123.425 122.820 -0.184 0.000 2.589 60 A HA 0.702 5.023 4.320 0.002 0.000 0.296 60 A C -1.564 176.003 177.584 -0.028 0.000 1.062 60 A CA -0.414 51.563 52.037 -0.100 0.000 0.686 60 A CB 1.165 20.087 19.000 -0.129 0.000 1.282 60 A HN 0.421 nan 8.150 nan 0.000 0.404 61 H N 0.656 119.681 119.070 -0.074 0.000 3.046 61 H HA 0.780 5.337 4.556 0.002 0.000 0.363 61 H C -1.577 173.767 175.328 0.026 0.000 1.203 61 H CA 0.122 56.157 56.048 -0.021 0.000 1.169 61 H CB 2.036 31.801 29.762 0.006 0.000 1.851 61 H HN 1.528 nan 8.280 nan 0.000 0.546 62 A N 2.617 125.004 122.820 -0.722 0.000 2.517 62 A HA 0.719 5.040 4.320 0.002 0.000 0.297 62 A C -1.403 175.807 177.584 -0.623 0.000 1.050 62 A CA -0.033 51.715 52.037 -0.481 0.000 0.694 62 A CB 1.395 20.298 19.000 -0.162 0.000 1.277 62 A HN 0.855 nan 8.150 nan 0.000 0.400 63 A N 1.118 123.725 122.820 -0.354 0.000 2.340 63 A HA 0.762 5.083 4.320 0.002 0.000 0.331 63 A C -0.773 176.705 177.584 -0.176 0.000 1.140 63 A CA -0.525 51.334 52.037 -0.296 0.000 0.801 63 A CB 1.246 20.106 19.000 -0.234 0.000 1.234 63 A HN 1.378 nan 8.150 nan 0.000 0.469 64 V N 3.276 123.090 119.914 -0.167 0.000 2.378 64 V HA 0.441 4.562 4.120 0.002 0.000 0.288 64 V C -0.482 175.548 176.094 -0.107 0.000 1.016 64 V CA -0.235 62.008 62.300 -0.095 0.000 0.840 64 V CB 0.563 32.381 31.823 -0.009 0.000 0.994 64 V HN 0.799 nan 8.190 nan 0.000 0.431 65 I N 2.059 122.568 120.570 -0.102 0.000 2.750 65 I HA 0.680 4.851 4.170 0.002 0.000 0.308 65 I C -0.291 175.751 176.117 -0.125 0.000 1.016 65 I CA -0.877 60.367 61.300 -0.094 0.000 1.098 65 I CB 1.572 39.518 38.000 -0.092 0.000 1.279 65 I HN 0.652 nan 8.210 nan 0.000 0.454 66 Q N 4.418 124.176 119.800 -0.070 0.000 2.243 66 Q HA 0.661 5.002 4.340 0.002 0.000 0.252 66 Q C -0.708 175.234 176.000 -0.095 0.000 0.909 66 Q CA -0.660 55.088 55.803 -0.091 0.000 0.922 66 Q CB 1.126 29.941 28.738 0.129 0.000 1.215 66 Q HN 0.922 nan 8.270 nan 0.000 0.427 67 R N 1.729 122.151 120.500 -0.131 0.000 2.909 67 R HA 0.624 4.965 4.340 0.002 0.000 0.262 67 R C -1.123 175.109 176.300 -0.113 0.000 1.095 67 R CA -1.163 54.849 56.100 -0.148 0.000 0.965 67 R CB 1.047 31.186 30.300 -0.268 0.000 1.300 67 R HN 0.389 nan 8.270 nan 0.000 0.442 68 R N 0.672 121.093 120.500 -0.131 0.000 2.562 68 R HA 0.536 4.877 4.340 0.002 0.000 0.298 68 R C -0.858 175.362 176.300 -0.133 0.000 0.961 68 R CA -0.821 55.226 56.100 -0.088 0.000 0.881 68 R CB 1.545 31.810 30.300 -0.058 0.000 1.159 68 R HN 0.528 nan 8.270 nan 0.000 0.450 69 L N 4.124 125.297 121.223 -0.083 0.000 2.341 69 L HA 0.563 4.904 4.340 0.002 0.000 0.278 69 L C 0.054 176.918 176.870 -0.011 0.000 1.005 69 L CA -0.808 53.980 54.840 -0.088 0.000 0.818 69 L CB 1.919 43.948 42.059 -0.050 0.000 1.259 69 L HN 0.415 nan 8.230 nan 0.000 0.418 70 I N 3.361 123.930 120.570 -0.002 0.000 2.325 70 I HA 0.186 4.357 4.170 0.002 0.000 0.291 70 I C -0.942 175.250 176.117 0.124 0.000 1.019 70 I CA -0.278 61.052 61.300 0.050 0.000 1.302 70 I CB 0.640 38.648 38.000 0.013 0.000 1.401 70 I HN 0.444 nan 8.210 nan 0.000 0.485 71 Y N 6.468 126.777 120.300 0.014 0.000 2.338 71 Y HA 0.418 4.969 4.550 0.002 0.000 0.333 71 Y C 0.395 176.335 175.900 0.068 0.000 0.968 71 Y CA -1.261 56.873 58.100 0.057 0.000 1.123 71 Y CB 0.801 39.303 38.460 0.070 0.000 1.165 71 Y HN 0.539 nan 8.280 nan 0.000 0.452 72 R N 4.468 124.717 120.500 -0.418 0.000 3.405 72 R HA -0.231 4.110 4.340 0.002 0.000 0.258 72 R C 0.992 177.220 176.300 -0.120 0.000 1.030 72 R CA 1.083 56.985 56.100 -0.331 0.000 0.691 72 R CB -1.881 28.106 30.300 -0.521 0.000 1.093 72 R HN 1.468 nan 8.270 nan 0.000 0.448 73 G N -0.803 107.964 108.800 -0.056 0.000 2.168 73 G HA2 -0.368 3.593 3.960 0.002 0.000 0.263 73 G HA3 -0.368 3.593 3.960 0.002 0.000 0.263 73 G C -0.149 174.760 174.900 0.015 0.000 0.977 73 G CA 0.668 45.758 45.100 -0.016 0.000 0.659 73 G HN 0.565 nan 8.290 nan 0.000 0.533 74 N N 0.344 119.075 118.700 0.051 0.000 2.400 74 N HA 0.638 5.379 4.740 0.002 0.000 0.288 74 N C 0.027 175.587 175.510 0.084 0.000 1.024 74 N CA 0.199 53.297 53.050 0.080 0.000 0.894 74 N CB 1.737 40.306 38.487 0.137 0.000 1.173 74 N HN 0.515 nan 8.380 nan 0.000 0.487 75 A N 3.068 125.920 122.820 0.053 0.000 2.506 75 A HA 0.307 4.628 4.320 0.002 0.000 0.320 75 A C -0.027 177.584 177.584 0.045 0.000 1.424 75 A CA -0.532 51.526 52.037 0.035 0.000 1.044 75 A CB -0.531 18.477 19.000 0.014 0.000 1.140 75 A HN 0.653 nan 8.150 nan 0.000 0.538 76 L N 1.899 123.154 121.223 0.054 0.000 2.426 76 L HA 0.273 4.614 4.340 0.002 0.000 0.271 76 L C 1.156 178.054 176.870 0.047 0.000 1.169 76 L CA -0.257 54.615 54.840 0.053 0.000 0.836 76 L CB 0.530 42.615 42.059 0.043 0.000 1.112 76 L HN 0.697 nan 8.230 nan 0.000 0.465 77 R N 2.417 122.965 120.500 0.079 0.000 2.248 77 R HA 0.210 4.551 4.340 0.002 0.000 0.337 77 R C -0.884 175.515 176.300 0.164 0.000 1.085 77 R CA -0.267 55.914 56.100 0.135 0.000 0.934 77 R CB 0.479 30.882 30.300 0.171 0.000 1.034 77 R HN 0.683 nan 8.270 nan 0.000 0.465 78 C N 4.017 123.334 119.300 0.028 0.000 2.351 78 C HA 0.657 5.118 4.460 0.002 0.000 0.326 78 C C 0.664 175.347 174.990 -0.512 0.000 1.272 78 C CA -0.434 58.516 59.018 -0.112 0.000 1.650 78 C CB 0.512 28.231 27.740 -0.036 0.000 2.257 78 C HN 0.963 nan 8.230 nan 0.000 0.505 79 G N 4.819 113.144 108.800 -0.791 0.000 2.356 79 G HA2 0.427 4.388 3.960 0.002 0.000 0.300 79 G HA3 0.427 4.388 3.960 0.002 0.000 0.300 79 G C -1.219 173.539 174.900 -0.237 0.000 1.107 79 G CA 0.008 44.528 45.100 -0.967 0.000 0.960 79 G HN 0.812 nan 8.290 nan 0.000 0.418 80 Y N 3.190 123.323 120.300 -0.277 0.000 2.341 80 Y HA 0.452 5.003 4.550 0.002 0.000 0.337 80 Y C -0.023 175.822 175.900 -0.093 0.000 1.014 80 Y CA -0.702 57.319 58.100 -0.130 0.000 1.111 80 Y CB 1.883 40.252 38.460 -0.150 0.000 1.194 80 Y HN 0.349 nan 8.280 nan 0.000 0.462 81 V N 6.577 126.213 119.914 -0.463 0.000 2.385 81 V HA 0.324 4.445 4.120 0.002 0.000 0.269 81 V C -0.259 175.709 176.094 -0.210 0.000 1.043 81 V CA -0.513 61.622 62.300 -0.275 0.000 0.906 81 V CB 0.774 32.422 31.823 -0.292 0.000 0.995 81 V HN 0.663 nan 8.190 nan 0.000 0.467 82 E N 2.569 122.750 120.200 -0.033 0.000 2.299 82 E HA 0.541 4.892 4.350 0.002 0.000 0.265 82 E C 0.795 177.525 176.600 0.218 0.000 0.911 82 E CA -0.152 56.309 56.400 0.102 0.000 0.789 82 E CB 1.973 31.757 29.700 0.139 0.000 1.246 82 E HN 0.871 nan 8.360 nan 0.000 0.427 83 G N 0.797 109.801 108.800 0.340 0.000 2.273 83 G HA2 -0.253 3.708 3.960 0.002 0.000 0.280 83 G HA3 -0.253 3.708 3.960 0.002 0.000 0.280 83 G C 0.169 175.354 174.900 0.475 0.000 1.047 83 G CA 0.371 45.746 45.100 0.457 0.000 0.869 83 G HN 0.238 nan 8.290 nan 0.000 0.502 84 V N 0.217 120.352 119.914 0.367 0.000 2.446 84 V HA 0.568 4.689 4.120 0.002 0.000 0.276 84 V C 0.749 176.950 176.094 0.178 0.000 1.030 84 V CA 0.773 63.206 62.300 0.222 0.000 1.033 84 V CB 0.809 32.714 31.823 0.135 0.000 0.993 84 V HN 1.544 nan 8.190 nan 0.000 0.477 85 A N 5.004 127.886 122.820 0.102 0.000 2.540 85 A HA 0.776 5.097 4.320 0.002 0.000 0.297 85 A C -1.275 176.284 177.584 -0.041 0.000 1.056 85 A CA -0.469 51.550 52.037 -0.029 0.000 0.700 85 A CB 1.934 20.930 19.000 -0.006 0.000 1.280 85 A HN 0.517 nan 8.150 nan 0.000 0.398 86 V N 2.504 122.364 119.914 -0.089 0.000 2.495 86 V HA 0.465 4.586 4.120 0.002 0.000 0.298 86 V C 0.667 176.732 176.094 -0.048 0.000 1.031 86 V CA -0.688 61.575 62.300 -0.063 0.000 0.871 86 V CB 1.642 33.430 31.823 -0.059 0.000 0.988 86 V HN 0.984 nan 8.190 nan 0.000 0.432 87 R N 2.709 123.203 120.500 -0.010 0.000 2.640 87 R HA 0.199 4.540 4.340 0.002 0.000 0.270 87 R C 1.412 177.732 176.300 0.035 0.000 1.024 87 R CA 0.618 56.729 56.100 0.018 0.000 1.085 87 R CB 0.807 31.154 30.300 0.078 0.000 0.963 87 R HN 0.912 nan 8.270 nan 0.000 0.426 88 A N 3.278 126.090 122.820 -0.012 0.000 2.024 88 A HA -0.194 4.127 4.320 0.002 0.000 0.220 88 A C 1.356 178.906 177.584 -0.056 0.000 1.164 88 A CA 1.811 53.823 52.037 -0.041 0.000 0.643 88 A CB -0.361 18.605 19.000 -0.058 0.000 0.806 88 A HN 0.938 nan 8.150 nan 0.000 0.451 89 D N -2.348 118.017 120.400 -0.059 0.000 2.348 89 D HA -0.132 4.509 4.640 0.002 0.000 0.216 89 D C 1.005 177.075 176.300 -0.384 0.000 0.970 89 D CA 0.404 54.284 54.000 -0.199 0.000 0.889 89 D CB -0.453 40.222 40.800 -0.208 0.000 0.912 89 D HN 0.714 nan 8.370 nan 0.000 0.524 90 W N 0.968 122.195 121.300 -0.122 0.000 3.005 90 W HA 0.298 4.959 4.660 0.001 0.000 0.374 90 W C 0.637 177.074 176.519 -0.136 0.000 1.076 90 W CA -0.753 56.503 57.345 -0.149 0.000 1.794 90 W CB 0.534 29.879 29.460 -0.191 0.000 1.113 90 W HN -0.339 nan 8.180 nan 0.000 0.584 91 R N 0.084 120.594 120.500 0.017 0.000 2.615 91 R HA 0.427 4.768 4.340 0.002 0.000 0.270 91 R C 1.269 177.545 176.300 -0.041 0.000 1.081 91 R CA 0.909 56.996 56.100 -0.021 0.000 1.154 91 R CB 0.456 30.721 30.300 -0.057 0.000 1.063 91 R HN 0.166 nan 8.270 nan 0.000 0.519 92 G N 0.658 109.432 108.800 -0.043 0.000 2.157 92 G HA2 -0.290 3.671 3.960 0.002 0.000 0.248 92 G HA3 -0.290 3.671 3.960 0.002 0.000 0.248 92 G C 0.417 175.300 174.900 -0.027 0.000 0.979 92 G CA 0.134 45.206 45.100 -0.046 0.000 0.650 92 G HN 0.629 nan 8.290 nan 0.000 0.529 93 Q N -0.749 119.050 119.800 -0.001 0.000 2.179 93 Q HA 0.396 4.737 4.340 0.002 0.000 0.213 93 Q C 1.325 177.336 176.000 0.019 0.000 0.833 93 Q CA -0.215 55.604 55.803 0.027 0.000 0.990 93 Q CB 0.542 29.337 28.738 0.095 0.000 1.132 93 Q HN 0.531 nan 8.270 nan 0.000 0.493 94 R N -0.439 120.053 120.500 -0.012 0.000 3.951 94 R HA -0.209 4.132 4.340 0.002 0.000 0.352 94 R C 0.853 177.138 176.300 -0.025 0.000 1.178 94 R CA 0.395 56.480 56.100 -0.025 0.000 0.949 94 R CB -2.244 28.049 30.300 -0.012 0.000 1.452 94 R HN 0.307 nan 8.270 nan 0.000 0.540 95 L N -0.233 120.972 121.223 -0.030 0.000 2.131 95 L HA -0.151 4.190 4.340 0.002 0.000 0.210 95 L C 2.470 179.304 176.870 -0.061 0.000 1.092 95 L CA 1.613 56.418 54.840 -0.058 0.000 0.759 95 L CB -0.386 41.609 42.059 -0.105 0.000 0.903 95 L HN 0.227 nan 8.230 nan 0.000 0.435 96 V N -1.164 118.706 119.914 -0.073 0.000 2.568 96 V HA -0.309 3.812 4.120 0.002 0.000 0.253 96 V C 2.649 178.703 176.094 -0.067 0.000 1.072 96 V CA 2.144 64.392 62.300 -0.087 0.000 1.084 96 V CB 0.177 31.916 31.823 -0.139 0.000 0.676 96 V HN 0.524 nan 8.190 nan 0.000 0.469 97 S N -0.465 115.203 115.700 -0.052 0.000 2.383 97 S HA -0.103 4.368 4.470 0.002 0.000 0.227 97 S C 2.138 176.744 174.600 0.010 0.000 1.026 97 S CA 1.563 59.750 58.200 -0.021 0.000 0.981 97 S CB -0.376 62.816 63.200 -0.015 0.000 0.818 97 S HN 0.831 nan 8.310 nan 0.000 0.472 98 A N 1.573 124.396 122.820 0.005 0.000 1.902 98 A HA 0.063 4.384 4.320 0.002 0.000 0.217 98 A C 2.194 179.791 177.584 0.022 0.000 1.181 98 A CA 1.371 53.422 52.037 0.023 0.000 0.623 98 A CB -0.799 18.215 19.000 0.023 0.000 0.818 98 A HN 0.577 nan 8.150 nan 0.000 0.443 99 L N -0.739 120.483 121.223 -0.003 0.000 2.042 99 L HA -0.191 4.150 4.340 0.002 0.000 0.210 99 L C 2.521 179.408 176.870 0.029 0.000 1.076 99 L CA 1.182 56.019 54.840 -0.005 0.000 0.749 99 L CB -0.562 41.477 42.059 -0.034 0.000 0.893 99 L HN 0.372 nan 8.230 nan 0.000 0.432 100 L N -0.750 120.500 121.223 0.045 0.000 2.156 100 L HA -0.177 4.164 4.340 0.002 0.000 0.208 100 L C 2.185 179.136 176.870 0.135 0.000 1.095 100 L CA 0.661 55.568 54.840 0.111 0.000 0.770 100 L CB -0.585 41.548 42.059 0.123 0.000 0.914 100 L HN 0.254 nan 8.230 nan 0.000 0.439 101 D N 0.543 121.000 120.400 0.095 0.000 2.104 101 D HA -0.199 4.442 4.640 0.002 0.000 0.194 101 D C 2.210 178.564 176.300 0.089 0.000 0.994 101 D CA 1.682 55.736 54.000 0.091 0.000 0.830 101 D CB 0.011 40.854 40.800 0.071 0.000 0.959 101 D HN 0.331 nan 8.370 nan 0.000 0.452 102 A N 0.452 123.319 122.820 0.078 0.000 1.873 102 A HA -0.099 4.222 4.320 0.002 0.000 0.215 102 A C 2.570 180.206 177.584 0.086 0.000 1.186 102 A CA 1.128 53.209 52.037 0.074 0.000 0.616 102 A CB -0.778 18.258 19.000 0.059 0.000 0.823 102 A HN 0.130 nan 8.150 nan 0.000 0.442 103 V N 0.297 120.268 119.914 0.095 0.000 2.287 103 V HA -0.314 3.807 4.120 0.002 0.000 0.248 103 V C 2.431 178.627 176.094 0.169 0.000 1.053 103 V CA 2.500 64.874 62.300 0.124 0.000 1.027 103 V CB -0.896 31.010 31.823 0.138 0.000 0.646 103 V HN 0.660 nan 8.190 nan 0.000 0.447 104 E N -0.497 119.816 120.200 0.188 0.000 2.150 104 E HA -0.273 4.078 4.350 0.002 0.000 0.193 104 E C 2.274 178.927 176.600 0.087 0.000 0.985 104 E CA 1.183 57.671 56.400 0.147 0.000 0.814 104 E CB -0.143 29.648 29.700 0.152 0.000 0.752 104 E HN 0.686 nan 8.360 nan 0.000 0.466 105 Q N 0.787 120.638 119.800 0.086 0.000 2.124 105 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 105 Q C 2.132 178.172 176.000 0.067 0.000 0.977 105 Q CA 1.295 57.136 55.803 0.063 0.000 0.850 105 Q CB 0.145 28.919 28.738 0.060 0.000 0.901 105 Q HN 0.149 nan 8.270 nan 0.000 0.429 106 V N 0.900 120.872 119.914 0.097 0.000 2.358 106 V HA -0.272 3.849 4.120 0.002 0.000 0.246 106 V C 2.444 178.638 176.094 0.167 0.000 1.047 106 V CA 1.487 63.860 62.300 0.122 0.000 1.035 106 V CB -0.463 31.461 31.823 0.168 0.000 0.658 106 V HN 0.460 nan 8.190 nan 0.000 0.452 107 M N -0.197 119.519 119.600 0.194 0.000 2.065 107 M HA -0.156 4.325 4.480 0.002 0.000 0.259 107 M C 2.284 178.643 176.300 0.098 0.000 1.069 107 M CA 1.769 57.200 55.300 0.219 0.000 1.110 107 M CB -1.419 31.230 32.600 0.083 0.000 1.328 107 M HN 0.269 nan 8.290 nan 0.000 0.405 108 R N -0.383 120.140 120.500 0.039 0.000 2.120 108 R HA -0.067 4.274 4.340 0.002 0.000 0.234 108 R C 2.244 178.536 176.300 -0.015 0.000 1.123 108 R CA 1.276 57.378 56.100 0.003 0.000 0.975 108 R CB -0.666 29.633 30.300 -0.002 0.000 0.866 108 R HN 0.537 nan 8.270 nan 0.000 0.446 109 G N -0.674 108.115 108.800 -0.019 0.000 2.777 109 G HA2 0.084 4.045 3.960 0.002 0.000 0.211 109 G HA3 0.084 4.045 3.960 0.002 0.000 0.211 109 G C 0.957 175.778 174.900 -0.132 0.000 1.149 109 G CA 0.540 45.608 45.100 -0.054 0.000 0.785 109 G HN 0.371 nan 8.290 nan 0.000 0.536 110 A N -1.513 121.169 122.820 -0.229 0.000 2.530 110 A HA 0.643 4.964 4.320 0.002 0.000 0.214 110 A C -0.216 176.911 177.584 -0.762 0.000 1.352 110 A CA -0.126 51.596 52.037 -0.525 0.000 1.035 110 A CB 0.653 19.194 19.000 -0.765 0.000 1.296 110 A HN 0.128 nan 8.150 nan 0.000 0.563 111 Y N -0.725 119.575 120.300 -0.000 0.000 2.634 111 Y HA 0.462 5.013 4.550 0.002 0.000 0.340 111 Y C 1.212 177.104 175.900 -0.013 0.000 1.058 111 Y CA -0.762 57.337 58.100 -0.002 0.000 1.081 111 Y CB 1.163 39.627 38.460 0.006 0.000 1.295 111 Y HN 0.068 nan 8.280 nan 0.000 0.487 112 Q N 0.778 120.684 119.800 0.178 0.000 2.269 112 Q HA 0.162 4.503 4.340 0.002 0.000 0.201 112 Q C -0.620 175.410 176.000 0.049 0.000 0.946 112 Q CA 0.702 56.551 55.803 0.077 0.000 0.877 112 Q CB 0.598 29.372 28.738 0.059 0.000 0.963 112 Q HN 0.557 nan 8.270 nan 0.000 0.472 113 L N -4.583 116.683 121.223 0.072 0.000 2.612 113 L HA 0.773 5.114 4.340 0.002 0.000 0.256 113 L C -0.774 176.096 176.870 0.001 0.000 0.949 113 L CA -1.256 53.585 54.840 0.000 0.000 0.867 113 L CB 1.417 43.466 42.059 -0.018 0.000 1.417 113 L HN -0.127 nan 8.230 nan 0.000 0.414 114 G N 0.681 109.432 108.800 -0.081 0.000 2.437 114 G HA2 0.867 4.828 3.960 0.002 0.000 0.319 114 G HA3 0.867 4.828 3.960 0.002 0.000 0.319 114 G C -0.908 174.068 174.900 0.126 0.000 1.158 114 G CA -0.132 44.961 45.100 -0.012 0.000 0.899 114 G HN 1.241 nan 8.290 nan 0.000 0.502 115 A N -0.212 122.753 122.820 0.243 0.000 2.610 115 A HA 0.874 5.195 4.320 0.002 0.000 0.291 115 A C -1.261 176.179 177.584 -0.239 0.000 1.086 115 A CA -0.442 51.742 52.037 0.245 0.000 0.677 115 A CB 1.621 20.819 19.000 0.330 0.000 1.278 115 A HN 2.098 nan 8.150 nan 0.000 0.414 116 L N -2.325 118.712 121.223 -0.310 0.000 2.947 116 L HA 0.864 5.205 4.340 0.002 0.000 0.267 116 L C -0.523 176.228 176.870 -0.198 0.000 1.004 116 L CA -0.364 54.084 54.840 -0.653 0.000 0.937 116 L CB 1.437 43.064 42.059 -0.720 0.000 1.496 116 L HN 0.935 nan 8.230 nan 0.000 0.409 117 S N 0.561 116.204 115.700 -0.095 0.000 2.566 117 S HA 0.709 5.180 4.470 0.002 0.000 0.324 117 S C -0.510 174.118 174.600 0.046 0.000 1.081 117 S CA -0.141 58.109 58.200 0.083 0.000 1.105 117 S CB 0.784 64.127 63.200 0.238 0.000 0.981 117 S HN 1.032 nan 8.310 nan 0.000 0.464 118 S N 3.975 119.719 115.700 0.074 0.000 2.586 118 S HA 0.574 5.045 4.470 0.002 0.000 0.274 118 S C 0.249 174.934 174.600 0.141 0.000 1.281 118 S CA -0.520 57.737 58.200 0.096 0.000 1.035 118 S CB 0.686 63.919 63.200 0.055 0.000 0.962 118 S HN 0.781 nan 8.310 nan 0.000 0.512 119 S N 2.763 118.544 115.700 0.134 0.000 2.593 119 S HA 0.381 4.852 4.470 0.002 0.000 0.269 119 S C 1.530 176.178 174.600 0.080 0.000 1.334 119 S CA -0.200 58.066 58.200 0.110 0.000 1.015 119 S CB 0.993 64.246 63.200 0.088 0.000 0.912 119 S HN 0.927 nan 8.310 nan 0.000 0.541 120 A N 1.901 124.761 122.820 0.068 0.000 1.972 120 A HA -0.123 4.198 4.320 0.002 0.000 0.219 120 A C 2.113 179.709 177.584 0.020 0.000 1.169 120 A CA 1.164 53.236 52.037 0.057 0.000 0.635 120 A CB -0.404 18.625 19.000 0.050 0.000 0.810 120 A HN 0.825 nan 8.150 nan 0.000 0.446 121 R N -0.386 120.112 120.500 -0.003 0.000 2.070 121 R HA -0.048 4.293 4.340 0.002 0.000 0.233 121 R C 2.280 178.526 176.300 -0.090 0.000 1.137 121 R CA 1.367 57.441 56.100 -0.044 0.000 0.945 121 R CB -0.466 29.797 30.300 -0.061 0.000 0.845 121 R HN 0.449 nan 8.270 nan 0.000 0.430 122 A N 1.165 123.922 122.820 -0.106 0.000 2.206 122 A HA -0.034 4.287 4.320 0.002 0.000 0.211 122 A C 1.823 179.230 177.584 -0.296 0.000 1.158 122 A CA 0.393 52.287 52.037 -0.240 0.000 0.761 122 A CB -0.251 18.609 19.000 -0.232 0.000 0.801 122 A HN 0.212 nan 8.150 nan 0.000 0.473 123 R N 0.514 120.932 120.500 -0.137 0.000 2.113 123 R HA -0.240 4.101 4.340 0.002 0.000 0.244 123 R C 2.326 178.499 176.300 -0.212 0.000 1.142 123 R CA 1.980 57.972 56.100 -0.179 0.000 0.953 123 R CB -0.504 29.856 30.300 0.100 0.000 0.860 123 R HN 0.754 nan 8.270 nan 0.000 0.438 124 R N 0.852 121.275 120.500 -0.128 0.000 2.096 124 R HA -0.097 4.244 4.340 0.002 0.000 0.235 124 R C 2.258 178.459 176.300 -0.165 0.000 1.127 124 R CA 1.278 57.323 56.100 -0.091 0.000 0.968 124 R CB -0.732 29.533 30.300 -0.059 0.000 0.861 124 R HN 0.154 nan 8.270 nan 0.000 0.440 125 L N 0.873 121.911 121.223 -0.310 0.000 1.970 125 L HA -0.172 4.169 4.340 0.002 0.000 0.212 125 L C 2.014 178.639 176.870 -0.408 0.000 1.071 125 L CA 1.658 56.263 54.840 -0.393 0.000 0.751 125 L CB -0.747 40.958 42.059 -0.591 0.000 0.889 125 L HN 0.041 nan 8.230 nan 0.000 0.432 126 Y N 0.236 120.300 120.300 -0.393 0.000 2.165 126 Y HA -0.142 4.409 4.550 0.002 0.000 0.286 126 Y C 2.646 178.493 175.900 -0.089 0.000 1.155 126 Y CA 1.313 59.132 58.100 -0.468 0.000 1.164 126 Y CB -1.473 36.395 38.460 -0.988 0.000 0.978 126 Y HN 0.335 nan 8.280 nan 0.000 0.513 127 A N -0.455 122.399 122.820 0.057 0.000 1.933 127 A HA -0.195 4.127 4.320 0.002 0.000 0.218 127 A C 2.413 180.108 177.584 0.184 0.000 1.175 127 A CA 1.974 54.162 52.037 0.251 0.000 0.628 127 A CB -1.014 18.148 19.000 0.269 0.000 0.814 127 A HN 0.421 nan 8.150 nan 0.000 0.444 128 S N -0.328 115.427 115.700 0.091 0.000 2.400 128 S HA -0.143 4.328 4.470 0.002 0.000 0.232 128 S C 1.742 176.408 174.600 0.111 0.000 1.025 128 S CA 1.379 59.622 58.200 0.073 0.000 0.993 128 S CB -0.246 62.962 63.200 0.013 0.000 0.808 128 S HN 0.636 nan 8.310 nan 0.000 0.478 129 R N 0.290 120.899 120.500 0.181 0.000 2.334 129 R HA 0.224 4.565 4.340 0.002 0.000 0.220 129 R C 1.365 177.820 176.300 0.258 0.000 0.917 129 R CA 0.479 56.720 56.100 0.234 0.000 1.073 129 R CB 0.124 30.624 30.300 0.332 0.000 1.056 129 R HN 0.470 nan 8.270 nan 0.000 0.506 130 G N -0.009 108.940 108.800 0.249 0.000 2.176 130 G HA2 -0.220 3.741 3.960 0.002 0.000 0.232 130 G HA3 -0.220 3.741 3.960 0.002 0.000 0.232 130 G C -0.391 174.620 174.900 0.185 0.000 0.986 130 G CA -0.506 44.694 45.100 0.168 0.000 0.643 130 G HN 0.202 nan 8.290 nan 0.000 0.522 131 W N 0.690 122.089 121.300 0.164 0.000 2.190 131 W HA 0.640 5.301 4.660 0.002 0.000 0.330 131 W C 0.935 177.638 176.519 0.306 0.000 1.299 131 W CA -0.356 57.126 57.345 0.228 0.000 1.215 131 W CB 0.418 30.038 29.460 0.268 0.000 1.147 131 W HN 0.096 nan 8.180 nan 0.000 0.563 132 L N 6.235 127.694 121.223 0.393 0.000 2.309 132 L HA 0.433 4.774 4.340 0.002 0.000 0.282 132 L C -1.795 175.050 176.870 -0.043 0.000 1.036 132 L CA -2.247 52.704 54.840 0.184 0.000 0.806 132 L CB 1.221 43.316 42.059 0.060 0.000 1.220 132 L HN 0.092 nan 8.230 nan 0.000 0.429 133 P HA -0.055 nan 4.420 nan 0.000 0.280 133 P C -1.086 175.782 177.300 -0.720 0.000 1.244 133 P CA -0.448 62.003 63.100 -1.082 0.000 0.784 133 P CB 0.868 31.968 31.700 -1.001 0.000 0.913 134 W N 5.482 126.385 121.300 -0.662 0.000 2.358 134 W HA 0.100 4.761 4.660 0.002 0.000 0.307 134 W C 0.451 176.748 176.519 -0.369 0.000 1.203 134 W CA 0.044 57.160 57.345 -0.382 0.000 1.279 134 W CB 0.312 29.610 29.460 -0.271 0.000 1.264 134 W HN 0.594 nan 8.180 nan 0.000 0.474 135 H N 3.341 122.095 119.070 -0.526 0.000 2.520 135 H HA 0.045 4.602 4.556 0.002 0.000 0.279 135 H C 1.499 176.710 175.328 -0.195 0.000 0.990 135 H CA 0.620 56.492 56.048 -0.294 0.000 1.288 135 H CB 0.044 29.638 29.762 -0.279 0.000 1.446 135 H HN 0.376 nan 8.280 nan 0.000 0.538 136 G N 2.797 111.480 108.800 -0.195 0.000 2.667 136 G HA2 0.146 4.107 3.960 0.002 0.000 0.250 136 G HA3 0.146 4.107 3.960 0.002 0.000 0.250 136 G C -2.211 172.867 174.900 0.297 0.000 1.212 136 G CA -0.797 44.377 45.100 0.122 0.000 0.874 136 G HN 0.044 nan 8.290 nan 0.000 0.561 137 P HA 0.193 nan 4.420 nan 0.000 0.275 137 P C 0.116 177.522 177.300 0.176 0.000 1.227 137 P CA -0.037 63.159 63.100 0.160 0.000 0.781 137 P CB 1.018 32.790 31.700 0.120 0.000 0.906 138 T N -0.612 113.995 114.554 0.088 0.000 2.929 138 T HA 0.704 5.055 4.350 0.002 0.000 0.284 138 T C 0.069 174.912 174.700 0.239 0.000 1.014 138 T CA -0.537 61.611 62.100 0.080 0.000 1.051 138 T CB 0.935 69.607 68.868 -0.327 0.000 1.028 138 T HN 0.567 nan 8.240 nan 0.000 0.485 139 S N 0.142 116.079 115.700 0.394 0.000 2.688 139 S HA 0.779 5.250 4.470 0.002 0.000 0.275 139 S C -1.237 173.525 174.600 0.270 0.000 1.175 139 S CA -0.786 57.590 58.200 0.294 0.000 0.818 139 S CB 1.490 64.788 63.200 0.165 0.000 1.157 139 S HN 1.328 nan 8.310 nan 0.000 0.482 140 V N 0.731 120.718 119.914 0.123 0.000 2.876 140 V HA 0.692 4.814 4.120 0.002 0.000 0.312 140 V C -1.473 174.630 176.094 0.015 0.000 1.085 140 V CA -1.031 61.268 62.300 -0.000 0.000 0.945 140 V CB 1.747 33.581 31.823 0.019 0.000 1.017 140 V HN 1.007 nan 8.190 nan 0.000 0.428 141 L N 6.877 128.089 121.223 -0.018 0.000 2.387 141 L HA 0.729 5.070 4.340 0.002 0.000 0.267 141 L C 0.544 177.369 176.870 -0.075 0.000 1.197 141 L CA 0.364 55.180 54.840 -0.041 0.000 1.070 141 L CB -0.245 41.786 42.059 -0.047 0.000 1.349 141 L HN 0.861 nan 8.230 nan 0.000 0.422 142 A N 5.516 128.225 122.820 -0.185 0.000 2.296 142 A HA 0.558 4.879 4.320 0.002 0.000 0.264 142 A C -1.426 175.801 177.584 -0.595 0.000 1.097 142 A CA -0.975 50.692 52.037 -0.617 0.000 0.811 142 A CB -0.180 18.427 19.000 -0.656 0.000 1.072 142 A HN 0.652 nan 8.150 nan 0.000 0.495 143 P HA -0.107 nan 4.420 nan 0.000 0.221 143 P C 1.171 178.284 177.300 -0.311 0.000 1.145 143 P CA 2.017 64.817 63.100 -0.500 0.000 0.795 143 P CB -0.001 31.389 31.700 -0.516 0.000 0.775 144 T N -5.051 109.320 114.554 -0.303 0.000 3.107 144 T HA 0.474 4.825 4.350 0.002 0.000 0.249 144 T C 0.915 175.528 174.700 -0.145 0.000 1.096 144 T CA 0.178 62.166 62.100 -0.187 0.000 1.012 144 T CB -0.258 68.513 68.868 -0.161 0.000 0.977 144 T HN 0.279 nan 8.240 nan 0.000 0.527 145 G N 1.505 110.207 108.800 -0.164 0.000 2.371 145 G HA2 0.194 4.155 3.960 0.002 0.000 0.663 145 G HA3 0.194 4.155 3.960 0.002 0.000 0.663 145 G C -3.208 171.636 174.900 -0.093 0.000 1.311 145 G CA -1.207 43.827 45.100 -0.109 0.000 0.985 145 G HN 0.171 nan 8.290 nan 0.000 0.566 146 P HA 0.409 nan 4.420 nan 0.000 0.265 146 P C -0.350 176.943 177.300 -0.011 0.000 1.193 146 P CA -0.058 63.028 63.100 -0.024 0.000 0.765 146 P CB 1.452 33.150 31.700 -0.005 0.000 0.823 147 V N 4.338 124.262 119.914 0.017 0.000 2.711 147 V HA 0.358 4.479 4.120 0.002 0.000 0.304 147 V C -0.470 175.674 176.094 0.083 0.000 1.097 147 V CA -0.986 61.336 62.300 0.037 0.000 0.906 147 V CB 1.868 33.705 31.823 0.024 0.000 1.015 147 V HN 0.359 nan 8.190 nan 0.000 0.427 148 R N 3.285 123.836 120.500 0.084 0.000 2.679 148 R HA 0.284 4.625 4.340 0.002 0.000 0.268 148 R C 0.238 176.620 176.300 0.137 0.000 1.044 148 R CA 0.648 56.814 56.100 0.111 0.000 1.105 148 R CB 0.726 31.077 30.300 0.084 0.000 0.989 148 R HN 0.924 nan 8.270 nan 0.000 0.447 149 T N -1.076 113.585 114.554 0.177 0.000 3.466 149 T HA 0.215 4.566 4.350 0.002 0.000 0.297 149 T C -1.582 173.193 174.700 0.125 0.000 1.640 149 T CA -1.396 60.824 62.100 0.199 0.000 1.631 149 T CB 1.150 70.249 68.868 0.385 0.000 0.928 149 T HN 0.328 nan 8.240 nan 0.000 0.688 150 P HA -0.098 nan 4.420 nan 0.000 0.219 150 P C 0.657 177.984 177.300 0.045 0.000 1.146 150 P CA 1.009 64.144 63.100 0.058 0.000 0.808 150 P CB 0.262 31.994 31.700 0.054 0.000 0.779 151 D N 0.035 120.472 120.400 0.062 0.000 2.264 151 D HA -0.097 4.544 4.640 0.002 0.000 0.208 151 D C 1.228 177.553 176.300 0.040 0.000 0.966 151 D CA 0.951 54.985 54.000 0.056 0.000 0.864 151 D CB -0.408 40.435 40.800 0.073 0.000 0.933 151 D HN 0.271 nan 8.370 nan 0.000 0.499 152 D N 0.559 120.970 120.400 0.018 0.000 2.349 152 D HA -0.007 4.634 4.640 0.002 0.000 0.214 152 D C -0.043 176.154 176.300 -0.172 0.000 1.063 152 D CA 0.020 53.972 54.000 -0.080 0.000 0.847 152 D CB 0.358 41.070 40.800 -0.147 0.000 0.933 152 D HN 0.136 nan 8.370 nan 0.000 0.513 153 D N 0.233 120.580 120.400 -0.087 0.000 2.399 153 D HA 0.225 4.866 4.640 0.002 0.000 0.241 153 D C 1.661 177.932 176.300 -0.049 0.000 1.133 153 D CA 0.583 54.541 54.000 -0.070 0.000 0.890 153 D CB 0.994 41.790 40.800 -0.008 0.000 1.201 153 D HN 0.183 nan 8.370 nan 0.000 0.432 154 G N 1.399 110.166 108.800 -0.055 0.000 2.166 154 G HA2 -0.329 3.632 3.960 0.002 0.000 0.260 154 G HA3 -0.329 3.632 3.960 0.002 0.000 0.260 154 G C 0.918 175.798 174.900 -0.033 0.000 0.986 154 G CA 1.196 46.267 45.100 -0.049 0.000 0.683 154 G HN 0.655 nan 8.290 nan 0.000 0.527 155 T N -3.605 110.918 114.554 -0.051 0.000 2.959 155 T HA 0.525 4.876 4.350 0.002 0.000 0.254 155 T C 0.836 175.572 174.700 0.061 0.000 1.003 155 T CA 0.602 62.728 62.100 0.044 0.000 0.950 155 T CB 0.747 69.637 68.868 0.037 0.000 1.090 155 T HN 0.574 nan 8.240 nan 0.000 0.503 156 V N 2.409 122.258 119.914 -0.109 0.000 2.583 156 V HA 0.532 4.653 4.120 0.002 0.000 0.287 156 V C -0.651 175.396 176.094 -0.078 0.000 1.051 156 V CA -0.517 61.733 62.300 -0.083 0.000 1.010 156 V CB 0.493 32.109 31.823 -0.345 0.000 0.988 156 V HN 0.352 nan 8.190 nan 0.000 0.478 157 F N 3.036 122.995 119.950 0.014 0.000 2.563 157 F HA 0.769 5.297 4.527 0.001 0.000 0.316 157 F C 0.030 176.011 175.800 0.300 0.000 1.076 157 F CA -0.689 57.395 58.000 0.141 0.000 0.921 157 F CB 2.238 41.274 39.000 0.060 0.000 1.209 157 F HN 0.388 nan 8.300 nan 0.000 0.462 158 V N 0.967 121.180 119.914 0.499 0.000 3.040 158 V HA 0.799 4.920 4.120 0.002 0.000 0.312 158 V C -1.784 174.344 176.094 0.057 0.000 1.115 158 V CA -1.036 61.461 62.300 0.329 0.000 0.998 158 V CB 2.099 34.073 31.823 0.253 0.000 1.042 158 V HN 0.647 nan 8.190 nan 0.000 0.433 159 L N 4.273 125.304 121.223 -0.319 0.000 2.454 159 L HA 0.663 5.004 4.340 0.002 0.000 0.258 159 L C -2.657 174.029 176.870 -0.306 0.000 1.025 159 L CA -1.637 52.822 54.840 -0.634 0.000 0.901 159 L CB 1.837 42.997 42.059 -1.499 0.000 1.210 159 L HN 0.625 nan 8.230 nan 0.000 0.457 160 P HA 0.169 nan 4.420 nan 0.000 0.271 160 P C -0.809 176.434 177.300 -0.096 0.000 1.216 160 P CA -0.104 62.939 63.100 -0.095 0.000 0.771 160 P CB 1.057 32.722 31.700 -0.058 0.000 0.864 161 I N 3.491 124.024 120.570 -0.061 0.000 2.347 161 I HA 0.100 4.271 4.170 0.002 0.000 0.283 161 I C 0.531 176.631 176.117 -0.028 0.000 1.058 161 I CA -0.165 61.107 61.300 -0.046 0.000 1.202 161 I CB -0.444 37.543 38.000 -0.022 0.000 1.386 161 I HN 0.461 nan 8.210 nan 0.000 0.475 162 D N 4.979 125.362 120.400 -0.029 0.000 2.737 162 D HA -0.209 4.432 4.640 0.002 0.000 0.233 162 D C -0.023 176.271 176.300 -0.010 0.000 1.155 162 D CA 1.009 55.000 54.000 -0.016 0.000 0.667 162 D CB -0.701 40.092 40.800 -0.011 0.000 1.060 162 D HN 0.667 nan 8.370 nan 0.000 0.427 163 I N -4.347 116.214 120.570 -0.016 0.000 2.894 163 I HA 0.543 4.715 4.170 0.002 0.000 0.302 163 I C -0.461 175.645 176.117 -0.020 0.000 1.188 163 I CA -1.038 60.256 61.300 -0.010 0.000 1.014 163 I CB 2.528 40.518 38.000 -0.016 0.000 1.242 163 I HN -0.139 nan 8.210 nan 0.000 0.430 164 S N 5.188 120.884 115.700 -0.006 0.000 2.433 164 S HA 0.711 5.182 4.470 0.002 0.000 0.310 164 S C -0.843 173.744 174.600 -0.022 0.000 1.097 164 S CA -0.593 57.605 58.200 -0.004 0.000 1.103 164 S CB 0.495 63.708 63.200 0.023 0.000 0.992 164 S HN 0.559 nan 8.310 nan 0.000 0.469 165 L N 3.827 125.012 121.223 -0.062 0.000 2.322 165 L HA 0.467 4.808 4.340 0.002 0.000 0.281 165 L C -0.402 176.465 176.870 -0.006 0.000 1.014 165 L CA -1.000 53.755 54.840 -0.141 0.000 0.815 165 L CB 1.691 43.659 42.059 -0.151 0.000 1.247 165 L HN 0.601 nan 8.230 nan 0.000 0.421 166 D N 1.567 122.067 120.400 0.168 0.000 2.374 166 D HA 0.011 4.652 4.640 0.002 0.000 0.240 166 D C 1.198 177.414 176.300 -0.140 0.000 1.229 166 D CA -0.294 53.757 54.000 0.084 0.000 0.895 166 D CB 1.234 42.149 40.800 0.191 0.000 1.046 166 D HN 0.626 nan 8.370 nan 0.000 0.498 167 T N -0.045 114.232 114.554 -0.461 0.000 3.227 167 T HA -0.088 4.263 4.350 0.002 0.000 0.257 167 T C 1.375 175.439 174.700 -1.060 0.000 1.162 167 T CA 0.657 62.015 62.100 -1.237 0.000 1.051 167 T CB -0.319 68.072 68.868 -0.794 0.000 0.953 167 T HN 0.242 nan 8.240 nan 0.000 0.535 168 S N -0.148 115.277 115.700 -0.459 0.000 2.535 168 S HA 0.615 5.086 4.470 0.002 0.000 0.214 168 S C 1.043 175.600 174.600 -0.073 0.000 0.980 168 S CA -0.256 57.799 58.200 -0.243 0.000 0.907 168 S CB -0.101 63.016 63.200 -0.138 0.000 0.790 168 S HN 0.742 nan 8.310 nan 0.000 0.510 169 A N 1.510 124.361 122.820 0.051 0.000 2.259 169 A HA 0.578 4.899 4.320 0.002 0.000 0.278 169 A C -0.058 177.820 177.584 0.491 0.000 1.107 169 A CA -0.625 51.568 52.037 0.260 0.000 0.828 169 A CB 0.051 19.232 19.000 0.301 0.000 1.111 169 A HN 0.459 nan 8.150 nan 0.000 0.498 170 E N -0.910 119.489 120.200 0.333 0.000 2.392 170 E HA 0.384 4.735 4.350 0.002 0.000 0.264 170 E C -0.864 175.957 176.600 0.367 0.000 1.024 170 E CA 0.162 56.753 56.400 0.318 0.000 0.903 170 E CB 0.560 30.357 29.700 0.162 0.000 0.963 170 E HN 0.394 nan 8.360 nan 0.000 0.432 171 L N 3.156 124.509 121.223 0.218 0.000 2.409 171 L HA 0.478 4.819 4.340 0.002 0.000 0.272 171 L C -1.482 175.487 176.870 0.165 0.000 0.980 171 L CA -0.437 54.386 54.840 -0.028 0.000 0.826 171 L CB 1.513 43.076 42.059 -0.827 0.000 1.268 171 L HN 0.672 nan 8.230 nan 0.000 0.407 172 M N 6.317 126.000 119.600 0.139 0.000 2.085 172 M HA 0.456 4.937 4.480 0.002 0.000 0.309 172 M C -0.555 175.695 176.300 -0.083 0.000 0.947 172 M CA -0.594 54.771 55.300 0.108 0.000 0.918 172 M CB 0.774 33.406 32.600 0.054 0.000 1.504 172 M HN 0.863 nan 8.290 nan 0.000 0.420 173 C N 2.344 121.414 119.300 -0.382 0.000 2.580 173 C HA 0.701 5.162 4.460 0.002 0.000 0.371 173 C C 0.222 174.956 174.990 -0.427 0.000 1.308 173 C CA -0.714 57.880 59.018 -0.707 0.000 2.428 173 C CB 0.195 26.947 27.740 -1.647 0.000 2.529 173 C HN 0.852 nan 8.230 nan 0.000 0.657 174 D N 0.440 120.613 120.400 -0.379 0.000 2.383 174 D HA 0.157 4.798 4.640 0.002 0.000 0.248 174 D C -0.230 175.964 176.300 -0.177 0.000 1.170 174 D CA -0.760 53.117 54.000 -0.205 0.000 0.977 174 D CB 0.330 41.032 40.800 -0.164 0.000 1.120 174 D HN 0.907 nan 8.370 nan 0.000 0.481 175 W N 0.986 122.130 121.300 -0.259 0.000 2.251 175 W HA 0.369 5.029 4.660 0.000 0.000 0.329 175 W C -0.177 176.204 176.519 -0.230 0.000 1.234 175 W CA -0.563 56.642 57.345 -0.234 0.000 1.228 175 W CB 0.844 30.211 29.460 -0.156 0.000 1.135 175 W HN 0.662 nan 8.180 nan 0.000 0.576 176 R N 3.160 122.945 120.500 -1.192 0.000 2.712 176 R HA 0.644 4.985 4.340 0.002 0.000 0.272 176 R C -1.373 174.223 176.300 -1.173 0.000 1.032 176 R CA -0.947 54.559 56.100 -0.990 0.000 0.874 176 R CB 0.463 30.372 30.300 -0.650 0.000 1.256 176 R HN 0.425 nan 8.270 nan 0.000 0.468 177 A N 0.911 123.366 122.820 -0.610 0.000 2.386 177 A HA 0.597 4.918 4.320 0.002 0.000 0.246 177 A C 1.094 178.548 177.584 -0.217 0.000 1.089 177 A CA 0.848 52.655 52.037 -0.383 0.000 0.790 177 A CB -0.704 18.196 19.000 -0.166 0.000 1.042 177 A HN 1.612 nan 8.150 nan 0.000 0.497 178 G N 0.295 108.992 108.800 -0.172 0.000 2.552 178 G HA2 -0.182 3.779 3.960 0.002 0.000 0.265 178 G HA3 -0.182 3.779 3.960 0.002 0.000 0.265 178 G C -0.434 174.423 174.900 -0.072 0.000 1.234 178 G CA 0.229 45.269 45.100 -0.100 0.000 0.944 178 G HN 0.949 nan 8.290 nan 0.000 0.568 179 D N 1.334 121.744 120.400 0.018 0.000 2.371 179 D HA 0.302 4.943 4.640 0.002 0.000 0.256 179 D C 1.846 178.095 176.300 -0.085 0.000 1.193 179 D CA 0.514 54.524 54.000 0.017 0.000 0.881 179 D CB 1.406 42.247 40.800 0.068 0.000 1.143 179 D HN 0.955 nan 8.370 nan 0.000 0.473 180 V N 0.596 120.403 119.914 -0.178 0.000 2.719 180 V HA 0.058 4.179 4.120 0.002 0.000 0.252 180 V C 0.624 176.413 176.094 -0.508 0.000 1.065 180 V CA 0.435 62.475 62.300 -0.433 0.000 1.086 180 V CB -0.605 30.963 31.823 -0.425 0.000 0.700 180 V HN 0.329 nan 8.190 nan 0.000 0.467 181 W N 0.000 121.227 121.300 -0.122 0.000 2.388 181 W HA 0.000 4.661 4.660 0.001 0.000 0.303 181 W CA 0.000 57.328 57.345 -0.029 0.000 1.226 181 W CB 0.000 29.489 29.460 0.048 0.000 1.126 181 W HN 0.000 nan 8.180 nan 0.000 0.535