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 2ev4_1_B DATA FIRST_RESID 12 DATA SEQUENCE NIDDLLGDLG GTARAERAKL VEWLLEQGIT PDEIRATNPP LLLATRHLVG DATA SEQUENCE DDGTYVSARE ISENYGVDLE LLQRVQRAVG LARVDDPDAV VHMRADGEAA DATA SEQUENCE ARAQRFVELG LNPDQVVLVV RVLAEGLSHA AEAMRYTALE AIMRPGATEL DATA SEQUENCE DIAKGSQALV SQIVPLLGPM IQDMLFMQLR HMM 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.515 175.510 0.009 0.000 1.280 12 N CA 0.000 53.054 53.050 0.007 0.000 0.885 12 N CB 0.000 38.491 38.487 0.006 0.000 1.341 13 I N 0.267 120.844 120.570 0.012 0.000 2.585 13 I HA -0.084 4.087 4.170 0.001 0.000 0.254 13 I C 1.159 177.284 176.117 0.013 0.000 1.129 13 I CA 0.571 61.880 61.300 0.014 0.000 1.455 13 I CB -0.141 37.870 38.000 0.019 0.000 1.111 13 I HN 0.560 nan 8.210 nan 0.000 0.433 14 D N 1.778 122.185 120.400 0.012 0.000 2.585 14 D HA -0.295 4.346 4.640 0.001 0.000 0.190 14 D C 1.551 177.857 176.300 0.010 0.000 1.057 14 D CA 2.115 56.121 54.000 0.010 0.000 0.900 14 D CB -0.340 40.465 40.800 0.008 0.000 0.900 14 D HN 0.550 nan 8.370 nan 0.000 0.463 15 D N -0.235 120.170 120.400 0.009 0.000 2.224 15 D HA -0.111 4.530 4.640 0.001 0.000 0.205 15 D C 2.103 178.409 176.300 0.010 0.000 0.965 15 D CA 0.362 54.367 54.000 0.008 0.000 0.852 15 D CB -0.814 39.990 40.800 0.007 0.000 0.947 15 D HN 0.299 nan 8.370 nan 0.000 0.494 16 L N -0.400 120.831 121.223 0.013 0.000 2.201 16 L HA -0.021 4.320 4.340 0.001 0.000 0.212 16 L C 2.414 179.295 176.870 0.018 0.000 1.105 16 L CA 0.642 55.492 54.840 0.017 0.000 0.775 16 L CB -0.270 41.801 42.059 0.021 0.000 0.913 16 L HN 0.032 nan 8.230 nan 0.000 0.440 17 L N -1.266 119.967 121.223 0.016 0.000 2.249 17 L HA 0.165 4.506 4.340 0.001 0.000 0.207 17 L C 1.760 178.638 176.870 0.012 0.000 1.090 17 L CA 0.502 55.351 54.840 0.015 0.000 0.802 17 L CB -0.785 41.283 42.059 0.014 0.000 0.947 17 L HN 0.400 nan 8.230 nan 0.000 0.453 18 G N 0.847 109.653 108.800 0.010 0.000 2.611 18 G HA2 -0.387 3.574 3.960 0.001 0.000 0.301 18 G HA3 -0.387 3.574 3.960 0.001 0.000 0.301 18 G C 0.430 175.334 174.900 0.007 0.000 1.233 18 G CA 0.517 45.622 45.100 0.008 0.000 0.993 18 G HN 0.266 nan 8.290 nan 0.000 0.553 19 D N 0.888 121.291 120.400 0.006 0.000 2.317 19 D HA 0.094 4.734 4.640 0.001 0.000 0.211 19 D C 1.634 177.937 176.300 0.005 0.000 0.966 19 D CA 0.297 54.300 54.000 0.005 0.000 0.876 19 D CB -0.134 40.669 40.800 0.004 0.000 0.927 19 D HN 0.416 nan 8.370 nan 0.000 0.519 20 L N 0.493 121.720 121.223 0.006 0.000 2.543 20 L HA 0.190 4.531 4.340 0.001 0.000 0.285 20 L C 1.235 178.109 176.870 0.005 0.000 1.236 20 L CA 0.247 55.090 54.840 0.006 0.000 0.871 20 L CB 0.471 42.535 42.059 0.008 0.000 1.121 20 L HN -0.040 nan 8.230 nan 0.000 0.501 21 G N 0.551 109.353 108.800 0.004 0.000 2.798 21 G HA2 0.605 4.566 3.960 0.001 0.000 0.286 21 G HA3 0.605 4.566 3.960 0.001 0.000 0.286 21 G C -0.034 174.868 174.900 0.003 0.000 1.389 21 G CA -0.112 44.990 45.100 0.003 0.000 0.894 21 G HN 0.969 nan 8.290 nan 0.000 0.488 22 G N -0.458 108.343 108.800 0.002 0.000 2.611 22 G HA2 -0.193 3.768 3.960 0.001 0.000 0.301 22 G HA3 -0.193 3.768 3.960 0.001 0.000 0.301 22 G C 1.667 176.567 174.900 0.000 0.000 1.233 22 G CA 2.062 47.162 45.100 0.001 0.000 0.993 22 G HN 2.027 nan 8.290 nan 0.000 0.553 23 T N -1.220 113.334 114.554 -0.001 0.000 2.821 23 T HA 0.253 4.603 4.350 0.001 0.000 0.267 23 T C 2.662 177.361 174.700 -0.002 0.000 1.046 23 T CA 2.848 64.947 62.100 -0.003 0.000 1.139 23 T CB -0.603 68.262 68.868 -0.005 0.000 0.871 23 T HN 1.866 nan 8.240 nan 0.000 0.454 24 A N 2.008 124.827 122.820 -0.001 0.000 1.902 24 A HA -0.037 4.284 4.320 0.001 0.000 0.217 24 A C 2.532 180.118 177.584 0.003 0.000 1.181 24 A CA 1.687 53.724 52.037 0.000 0.000 0.623 24 A CB -0.799 18.202 19.000 0.001 0.000 0.818 24 A HN 0.530 nan 8.150 nan 0.000 0.443 25 R N -0.470 120.032 120.500 0.004 0.000 2.075 25 R HA -0.070 4.270 4.340 0.001 0.000 0.232 25 R C 2.279 178.584 176.300 0.008 0.000 1.126 25 R CA 1.342 57.447 56.100 0.007 0.000 0.963 25 R CB -0.375 29.930 30.300 0.007 0.000 0.858 25 R HN 0.439 nan 8.270 nan 0.000 0.435 26 A N 0.841 123.664 122.820 0.005 0.000 1.933 26 A HA -0.158 4.163 4.320 0.001 0.000 0.218 26 A C 1.848 179.435 177.584 0.004 0.000 1.175 26 A CA 1.462 53.502 52.037 0.005 0.000 0.628 26 A CB -0.305 18.696 19.000 0.002 0.000 0.814 26 A HN 0.476 nan 8.150 nan 0.000 0.444 27 E N -1.146 119.055 120.200 0.000 0.000 2.112 27 E HA -0.138 4.213 4.350 0.001 0.000 0.190 27 E C 2.258 178.861 176.600 0.004 0.000 0.979 27 E CA 0.802 57.200 56.400 -0.005 0.000 0.814 27 E CB -0.064 29.629 29.700 -0.012 0.000 0.762 27 E HN 0.422 nan 8.360 nan 0.000 0.460 28 R N 1.333 121.840 120.500 0.011 0.000 2.115 28 R HA -0.056 4.285 4.340 0.001 0.000 0.230 28 R C 1.885 178.204 176.300 0.033 0.000 1.111 28 R CA 1.492 57.606 56.100 0.023 0.000 0.976 28 R CB -0.575 29.738 30.300 0.020 0.000 0.870 28 R HN 0.128 nan 8.270 nan 0.000 0.445 29 A N 0.915 123.751 122.820 0.028 0.000 1.877 29 A HA -0.117 4.204 4.320 0.001 0.000 0.216 29 A C 1.829 179.442 177.584 0.047 0.000 1.186 29 A CA 1.511 53.568 52.037 0.034 0.000 0.620 29 A CB -0.386 18.629 19.000 0.025 0.000 0.822 29 A HN 0.186 nan 8.150 nan 0.000 0.443 30 K N -0.541 119.883 120.400 0.040 0.000 2.147 30 K HA -0.088 4.233 4.320 0.001 0.000 0.205 30 K C 1.867 178.520 176.600 0.088 0.000 1.049 30 K CA 1.187 57.505 56.287 0.051 0.000 0.936 30 K CB -0.740 31.771 32.500 0.018 0.000 0.722 30 K HN 0.483 nan 8.250 nan 0.000 0.446 31 L N 0.753 122.021 121.223 0.074 0.000 2.044 31 L HA -0.090 4.251 4.340 0.001 0.000 0.205 31 L C 2.076 179.065 176.870 0.198 0.000 1.075 31 L CA 1.322 56.237 54.840 0.124 0.000 0.747 31 L CB -0.487 41.615 42.059 0.071 0.000 0.903 31 L HN -0.173 nan 8.230 nan 0.000 0.435 32 V N 0.104 120.093 119.914 0.125 0.000 2.407 32 V HA -0.296 3.825 4.120 0.001 0.000 0.248 32 V C 2.626 178.784 176.094 0.106 0.000 1.055 32 V CA 1.999 64.362 62.300 0.104 0.000 1.049 32 V CB -0.669 31.192 31.823 0.064 0.000 0.662 32 V HN 0.629 nan 8.190 nan 0.000 0.455 33 E N -1.076 119.194 120.200 0.116 0.000 2.077 33 E HA -0.298 4.053 4.350 0.001 0.000 0.193 33 E C 2.044 178.734 176.600 0.150 0.000 0.989 33 E CA 1.834 58.298 56.400 0.107 0.000 0.800 33 E CB -0.241 29.518 29.700 0.098 0.000 0.746 33 E HN 0.712 nan 8.360 nan 0.000 0.452 34 W N 1.032 122.335 121.300 0.005 0.000 2.388 34 W HA -0.100 4.561 4.660 0.001 0.000 0.294 34 W C 1.714 178.237 176.519 0.007 0.000 1.212 34 W CA 1.195 58.544 57.345 0.006 0.000 1.271 34 W CB -0.171 29.294 29.460 0.008 0.000 1.126 34 W HN 0.059 nan 8.180 nan 0.000 0.535 35 L N 0.099 121.377 121.223 0.092 0.000 2.093 35 L HA -0.233 4.108 4.340 0.001 0.000 0.208 35 L C 2.477 179.258 176.870 -0.148 0.000 1.085 35 L CA 1.131 55.912 54.840 -0.098 0.000 0.755 35 L CB -0.954 41.144 42.059 0.066 0.000 0.904 35 L HN 0.037 nan 8.230 nan 0.000 0.435 36 L N -0.665 120.518 121.223 -0.067 0.000 2.083 36 L HA -0.201 4.140 4.340 0.001 0.000 0.209 36 L C 2.513 179.318 176.870 -0.107 0.000 1.083 36 L CA 0.936 55.736 54.840 -0.067 0.000 0.752 36 L CB -0.447 41.599 42.059 -0.023 0.000 0.899 36 L HN 0.198 nan 8.230 nan 0.000 0.433 37 E N -0.214 119.906 120.200 -0.133 0.000 2.204 37 E HA -0.224 4.127 4.350 0.001 0.000 0.194 37 E C 2.041 178.496 176.600 -0.242 0.000 0.989 37 E CA 0.690 56.997 56.400 -0.156 0.000 0.824 37 E CB -0.124 29.499 29.700 -0.128 0.000 0.756 37 E HN 0.259 nan 8.360 nan 0.000 0.477 38 Q N -0.680 118.894 119.800 -0.376 0.000 2.488 38 Q HA 0.058 4.399 4.340 0.001 0.000 0.211 38 Q C 0.668 176.509 176.000 -0.265 0.000 0.967 38 Q CA 0.897 56.449 55.803 -0.418 0.000 0.926 38 Q CB 0.064 28.422 28.738 -0.634 0.000 0.992 38 Q HN 0.324 nan 8.270 nan 0.000 0.506 39 G N -0.348 108.337 108.800 -0.192 0.000 2.132 39 G HA2 -0.246 3.715 3.960 0.001 0.000 0.228 39 G HA3 -0.246 3.715 3.960 0.001 0.000 0.228 39 G C -0.097 174.734 174.900 -0.115 0.000 1.000 39 G CA 0.119 45.138 45.100 -0.136 0.000 0.693 39 G HN 0.304 nan 8.290 nan 0.000 0.515 40 I N 1.514 122.017 120.570 -0.112 0.000 2.488 40 I HA 0.504 4.674 4.170 0.001 0.000 0.299 40 I C 1.259 177.351 176.117 -0.042 0.000 0.984 40 I CA -0.277 60.981 61.300 -0.070 0.000 1.250 40 I CB 1.665 39.629 38.000 -0.060 0.000 1.389 40 I HN 0.281 nan 8.210 nan 0.000 0.488 41 T N 1.498 116.039 114.554 -0.022 0.000 2.918 41 T HA 0.316 4.667 4.350 0.001 0.000 0.283 41 T C -2.012 172.688 174.700 -0.000 0.000 1.001 41 T CA -1.805 60.288 62.100 -0.012 0.000 1.041 41 T CB 1.408 70.272 68.868 -0.006 0.000 1.028 41 T HN 0.285 nan 8.240 nan 0.000 0.511 42 P HA -0.094 nan 4.420 nan 0.000 0.216 42 P C 0.808 178.114 177.300 0.011 0.000 1.150 42 P CA 1.107 64.212 63.100 0.008 0.000 0.843 42 P CB -0.059 31.644 31.700 0.006 0.000 0.787 43 D N -0.302 120.103 120.400 0.009 0.000 2.104 43 D HA -0.174 4.466 4.640 0.001 0.000 0.194 43 D C 1.853 178.164 176.300 0.020 0.000 0.994 43 D CA 1.207 55.215 54.000 0.013 0.000 0.830 43 D CB -0.747 40.060 40.800 0.012 0.000 0.959 43 D HN 0.349 nan 8.370 nan 0.000 0.452 44 E N -0.139 120.074 120.200 0.023 0.000 2.150 44 E HA -0.066 4.285 4.350 0.001 0.000 0.193 44 E C 2.242 178.864 176.600 0.037 0.000 0.985 44 E CA 0.367 56.787 56.400 0.034 0.000 0.814 44 E CB -0.016 29.703 29.700 0.032 0.000 0.752 44 E HN 0.325 nan 8.360 nan 0.000 0.466 45 I N 0.719 121.308 120.570 0.031 0.000 2.252 45 I HA -0.243 3.927 4.170 0.001 0.000 0.245 45 I C 2.414 178.549 176.117 0.031 0.000 1.102 45 I CA 0.996 62.318 61.300 0.036 0.000 1.385 45 I CB -0.165 37.856 38.000 0.035 0.000 1.064 45 I HN -0.016 nan 8.210 nan 0.000 0.414 46 R N 0.871 121.385 120.500 0.023 0.000 2.083 46 R HA -0.140 4.201 4.340 0.001 0.000 0.237 46 R C 2.269 178.579 176.300 0.016 0.000 1.137 46 R CA 1.676 57.786 56.100 0.017 0.000 0.951 46 R CB -0.500 29.807 30.300 0.012 0.000 0.851 46 R HN 0.359 nan 8.270 nan 0.000 0.434 47 A N 0.084 122.915 122.820 0.019 0.000 2.206 47 A HA 0.017 4.338 4.320 0.001 0.000 0.211 47 A C 0.222 177.821 177.584 0.025 0.000 1.158 47 A CA 0.684 52.730 52.037 0.015 0.000 0.761 47 A CB 0.178 19.188 19.000 0.016 0.000 0.801 47 A HN 0.168 nan 8.150 nan 0.000 0.473 48 T N 1.267 115.841 114.554 0.033 0.000 2.833 48 T HA 0.404 4.755 4.350 0.001 0.000 0.297 48 T C -0.831 173.890 174.700 0.036 0.000 1.015 48 T CA -0.646 61.479 62.100 0.041 0.000 0.963 48 T CB 0.775 69.676 68.868 0.055 0.000 0.955 48 T HN 0.221 nan 8.240 nan 0.000 0.449 49 N N 4.172 122.890 118.700 0.030 0.000 2.399 49 N HA 0.462 5.202 4.740 0.001 0.000 0.284 49 N C -2.349 173.176 175.510 0.026 0.000 1.025 49 N CA -0.999 52.067 53.050 0.026 0.000 0.885 49 N CB 2.337 40.836 38.487 0.019 0.000 1.339 49 N HN 0.454 nan 8.380 nan 0.000 0.487 50 P HA 0.398 nan 4.420 nan 0.000 0.276 50 P C -2.285 175.040 177.300 0.041 0.000 1.244 50 P CA -1.065 62.053 63.100 0.030 0.000 0.801 50 P CB 0.818 32.532 31.700 0.024 0.000 1.006 51 P HA -0.008 nan 4.420 nan 0.000 0.247 51 P C 1.365 178.716 177.300 0.085 0.000 1.225 51 P CA -0.017 63.123 63.100 0.065 0.000 0.768 51 P CB 0.098 31.838 31.700 0.067 0.000 1.020 52 L N -0.175 121.089 121.223 0.068 0.000 2.081 52 L HA -0.134 4.207 4.340 0.001 0.000 0.212 52 L C 1.978 178.904 176.870 0.093 0.000 1.080 52 L CA 1.890 56.772 54.840 0.070 0.000 0.754 52 L CB -0.865 41.215 42.059 0.035 0.000 0.893 52 L HN -0.057 nan 8.230 nan 0.000 0.433 53 L N -1.574 119.698 121.223 0.082 0.000 2.700 53 L HA 0.061 4.401 4.340 0.001 0.000 0.234 53 L C 1.735 178.668 176.870 0.104 0.000 1.156 53 L CA -0.282 54.608 54.840 0.083 0.000 0.946 53 L CB -0.076 42.015 42.059 0.054 0.000 1.216 53 L HN 0.235 nan 8.230 nan 0.000 0.493 54 L N 0.307 121.605 121.223 0.125 0.000 2.109 54 L HA -0.076 4.264 4.340 0.001 0.000 0.207 54 L C 2.363 179.333 176.870 0.167 0.000 1.086 54 L CA 1.048 55.961 54.840 0.123 0.000 0.760 54 L CB -0.240 41.879 42.059 0.100 0.000 0.910 54 L HN 0.332 nan 8.230 nan 0.000 0.437 55 A N -1.740 121.205 122.820 0.209 0.000 2.327 55 A HA 0.079 4.400 4.320 0.001 0.000 0.228 55 A C 1.634 179.381 177.584 0.272 0.000 1.275 55 A CA 0.710 52.907 52.037 0.267 0.000 0.875 55 A CB -0.394 18.734 19.000 0.213 0.000 0.925 55 A HN 0.318 nan 8.150 nan 0.000 0.493 56 T N -1.055 113.580 114.554 0.135 0.000 2.964 56 T HA 0.032 4.383 4.350 0.001 0.000 0.250 56 T C 1.969 176.601 174.700 -0.113 0.000 0.982 56 T CA 0.471 62.559 62.100 -0.021 0.000 0.959 56 T CB 0.050 68.935 68.868 0.028 0.000 1.141 56 T HN 0.756 nan 8.240 nan 0.000 0.494 57 R N 1.935 122.427 120.500 -0.013 0.000 2.090 57 R HA -0.074 4.267 4.340 0.001 0.000 0.228 57 R C 2.333 178.612 176.300 -0.034 0.000 1.110 57 R CA 1.656 57.749 56.100 -0.012 0.000 0.973 57 R CB -1.034 29.290 30.300 0.040 0.000 0.869 57 R HN 0.550 nan 8.270 nan 0.000 0.440 58 H N 1.472 120.547 119.070 0.009 0.000 2.457 58 H HA -0.046 4.511 4.556 0.001 0.000 0.297 58 H C 1.762 177.092 175.328 0.003 0.000 1.092 58 H CA 1.293 57.341 56.048 -0.001 0.000 1.309 58 H CB -0.277 29.481 29.762 -0.006 0.000 1.382 58 H HN 0.300 nan 8.280 nan 0.000 0.535 59 L N 1.515 122.326 121.223 -0.686 0.000 2.291 59 L HA -0.078 4.263 4.340 0.001 0.000 0.214 59 L C 2.335 179.113 176.870 -0.153 0.000 1.120 59 L CA 0.882 55.487 54.840 -0.392 0.000 0.799 59 L CB -0.032 41.803 42.059 -0.373 0.000 0.925 59 L HN 0.247 nan 8.230 nan 0.000 0.446 60 V N -3.931 115.913 119.914 -0.117 0.000 3.542 60 V HA 0.513 4.633 4.120 0.001 0.000 0.296 60 V C 1.214 177.288 176.094 -0.033 0.000 1.364 60 V CA 0.297 62.564 62.300 -0.056 0.000 1.118 60 V CB -0.240 31.558 31.823 -0.041 0.000 0.972 60 V HN 0.439 nan 8.190 nan 0.000 0.430 61 G N 0.523 109.308 108.800 -0.025 0.000 2.141 61 G HA2 -0.234 3.727 3.960 0.001 0.000 0.231 61 G HA3 -0.234 3.727 3.960 0.001 0.000 0.231 61 G C -0.157 174.735 174.900 -0.014 0.000 0.984 61 G CA 0.173 45.270 45.100 -0.006 0.000 0.660 61 G HN 0.660 nan 8.290 nan 0.000 0.525 62 D N 1.376 121.769 120.400 -0.011 0.000 2.411 62 D HA 0.345 4.986 4.640 0.001 0.000 0.225 62 D C 1.330 177.636 176.300 0.009 0.000 1.156 62 D CA -0.055 53.928 54.000 -0.029 0.000 0.874 62 D CB 0.384 41.172 40.800 -0.019 0.000 1.034 62 D HN 0.379 nan 8.370 nan 0.000 0.502 63 D N 2.396 122.787 120.400 -0.016 0.000 2.350 63 D HA 0.076 4.717 4.640 0.001 0.000 0.213 63 D C 1.195 177.495 176.300 -0.000 0.000 1.031 63 D CA 0.472 54.479 54.000 0.011 0.000 0.861 63 D CB 0.423 41.226 40.800 0.006 0.000 0.926 63 D HN 0.588 nan 8.370 nan 0.000 0.520 64 G N 0.369 109.148 108.800 -0.035 0.000 2.213 64 G HA2 -0.237 3.724 3.960 0.001 0.000 0.226 64 G HA3 -0.237 3.724 3.960 0.001 0.000 0.226 64 G C 0.432 175.340 174.900 0.013 0.000 0.992 64 G CA 0.230 45.341 45.100 0.019 0.000 0.632 64 G HN 0.407 nan 8.290 nan 0.000 0.511 65 T N 1.073 115.586 114.554 -0.069 0.000 2.884 65 T HA 0.552 4.903 4.350 0.001 0.000 0.298 65 T C -0.531 174.070 174.700 -0.165 0.000 0.998 65 T CA 0.502 62.586 62.100 -0.027 0.000 1.124 65 T CB 0.900 69.758 68.868 -0.016 0.000 0.931 65 T HN 0.246 nan 8.240 nan 0.000 0.531 66 Y N 1.028 121.353 120.300 0.041 0.000 2.536 66 Y HA 0.606 5.157 4.550 0.001 0.000 0.347 66 Y C 0.126 176.064 175.900 0.064 0.000 1.000 66 Y CA -0.897 57.232 58.100 0.049 0.000 1.051 66 Y CB 1.877 40.350 38.460 0.022 0.000 1.259 66 Y HN 0.509 nan 8.280 nan 0.000 0.468 67 V N -1.071 118.996 119.914 0.255 0.000 3.130 67 V HA 0.836 4.957 4.120 0.001 0.000 0.310 67 V C -0.493 175.763 176.094 0.269 0.000 1.158 67 V CA -1.072 61.352 62.300 0.206 0.000 1.029 67 V CB 1.479 33.401 31.823 0.165 0.000 1.057 67 V HN 0.761 nan 8.190 nan 0.000 0.436 68 S N 1.346 117.174 115.700 0.212 0.000 2.654 68 S HA 0.763 5.234 4.470 0.001 0.000 0.283 68 S C 1.254 175.970 174.600 0.193 0.000 1.180 68 S CA -0.026 58.321 58.200 0.244 0.000 1.021 68 S CB 1.521 64.805 63.200 0.139 0.000 1.018 68 S HN 2.020 nan 8.310 nan 0.000 0.532 69 A N 1.735 124.654 122.820 0.165 0.000 1.908 69 A HA -0.117 4.204 4.320 0.001 0.000 0.218 69 A C 2.286 179.896 177.584 0.043 0.000 1.181 69 A CA 1.676 53.724 52.037 0.019 0.000 0.627 69 A CB -0.893 18.109 19.000 0.004 0.000 0.818 69 A HN 0.938 nan 8.150 nan 0.000 0.445 70 R N -0.372 120.165 120.500 0.062 0.000 2.091 70 R HA -0.178 4.163 4.340 0.001 0.000 0.238 70 R C 2.118 178.449 176.300 0.051 0.000 1.136 70 R CA 1.835 57.965 56.100 0.049 0.000 0.959 70 R CB -0.268 30.059 30.300 0.045 0.000 0.856 70 R HN 0.713 nan 8.270 nan 0.000 0.437 71 E N 0.119 120.357 120.200 0.063 0.000 2.058 71 E HA -0.221 4.129 4.350 0.001 0.000 0.194 71 E C 1.998 178.642 176.600 0.073 0.000 0.997 71 E CA 1.764 58.199 56.400 0.058 0.000 0.801 71 E CB -0.152 29.590 29.700 0.071 0.000 0.746 71 E HN 0.368 nan 8.360 nan 0.000 0.450 72 I N 0.817 121.452 120.570 0.108 0.000 2.163 72 I HA -0.317 3.854 4.170 0.001 0.000 0.243 72 I C 2.410 178.633 176.117 0.176 0.000 1.085 72 I CA 0.975 62.385 61.300 0.184 0.000 1.347 72 I CB -0.279 37.786 38.000 0.109 0.000 1.044 72 I HN 0.016 nan 8.210 nan 0.000 0.408 73 S N 0.312 116.068 115.700 0.093 0.000 2.353 73 S HA -0.237 4.234 4.470 0.001 0.000 0.222 73 S C 1.914 176.550 174.600 0.060 0.000 1.035 73 S CA 1.661 59.904 58.200 0.071 0.000 1.025 73 S CB -0.378 62.848 63.200 0.043 0.000 0.902 73 S HN 0.499 nan 8.310 nan 0.000 0.440 74 E N 0.941 121.163 120.200 0.036 0.000 2.072 74 E HA -0.049 4.301 4.350 0.001 0.000 0.190 74 E C 1.881 178.462 176.600 -0.030 0.000 0.982 74 E CA 0.817 57.221 56.400 0.006 0.000 0.803 74 E CB -0.170 29.531 29.700 0.000 0.000 0.755 74 E HN 0.332 nan 8.360 nan 0.000 0.453 75 N N 0.110 118.771 118.700 -0.065 0.000 2.188 75 N HA -0.115 4.626 4.740 0.001 0.000 0.184 75 N C 1.037 176.319 175.510 -0.379 0.000 1.018 75 N CA 1.124 54.031 53.050 -0.239 0.000 0.858 75 N CB -0.098 38.195 38.487 -0.324 0.000 0.989 75 N HN 0.262 nan 8.380 nan 0.000 0.426 76 Y N -0.653 119.647 120.300 0.000 0.000 2.458 76 Y HA 0.320 4.868 4.550 -0.003 0.000 0.256 76 Y C 1.340 177.239 175.900 -0.002 0.000 1.159 76 Y CA -0.102 57.997 58.100 -0.001 0.000 1.261 76 Y CB 0.303 38.762 38.460 -0.002 0.000 1.119 76 Y HN 0.021 nan 8.280 nan 0.000 0.524 77 G N 1.522 110.376 108.800 0.090 0.000 2.295 77 G HA2 -0.225 3.736 3.960 0.001 0.000 0.287 77 G HA3 -0.225 3.736 3.960 0.001 0.000 0.287 77 G C -0.099 174.840 174.900 0.065 0.000 1.055 77 G CA 0.351 45.485 45.100 0.057 0.000 0.922 77 G HN 0.394 nan 8.290 nan 0.000 0.503 78 V N -3.001 116.959 119.914 0.077 0.000 2.994 78 V HA 0.837 4.958 4.120 0.001 0.000 0.318 78 V C 0.410 176.528 176.094 0.040 0.000 1.085 78 V CA -1.050 61.283 62.300 0.056 0.000 0.998 78 V CB 2.035 33.892 31.823 0.056 0.000 1.063 78 V HN 0.304 nan 8.190 nan 0.000 0.447 79 D N 1.233 121.651 120.400 0.030 0.000 2.425 79 D HA 0.083 4.724 4.640 0.001 0.000 0.247 79 D C 0.588 176.900 176.300 0.020 0.000 1.147 79 D CA -0.009 54.005 54.000 0.023 0.000 0.879 79 D CB 1.420 42.231 40.800 0.020 0.000 1.179 79 D HN 0.673 nan 8.370 nan 0.000 0.456 80 L N 3.992 125.226 121.223 0.018 0.000 2.056 80 L HA -0.055 4.286 4.340 0.001 0.000 0.207 80 L C 1.765 178.641 176.870 0.010 0.000 1.078 80 L CA 1.626 56.475 54.840 0.015 0.000 0.749 80 L CB -0.396 41.674 42.059 0.019 0.000 0.901 80 L HN 0.451 nan 8.230 nan 0.000 0.433 81 E N -0.384 119.823 120.200 0.011 0.000 2.046 81 E HA -0.179 4.172 4.350 0.001 0.000 0.190 81 E C 2.181 178.784 176.600 0.006 0.000 0.982 81 E CA 1.221 57.627 56.400 0.010 0.000 0.800 81 E CB -0.747 28.960 29.700 0.011 0.000 0.756 81 E HN 0.407 nan 8.360 nan 0.000 0.449 82 L N 1.286 122.514 121.223 0.008 0.000 2.013 82 L HA -0.182 4.159 4.340 0.001 0.000 0.212 82 L C 2.392 179.261 176.870 -0.001 0.000 1.073 82 L CA 1.358 56.202 54.840 0.006 0.000 0.753 82 L CB -0.799 41.269 42.059 0.014 0.000 0.890 82 L HN 0.137 nan 8.230 nan 0.000 0.432 83 L N -0.540 120.680 121.223 -0.004 0.000 2.013 83 L HA -0.283 4.057 4.340 0.001 0.000 0.212 83 L C 2.491 179.339 176.870 -0.036 0.000 1.073 83 L CA 1.973 56.800 54.840 -0.022 0.000 0.753 83 L CB -0.681 41.364 42.059 -0.024 0.000 0.890 83 L HN 0.462 nan 8.230 nan 0.000 0.432 84 Q N -0.950 118.836 119.800 -0.023 0.000 2.167 84 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 84 Q C 2.308 178.303 176.000 -0.007 0.000 0.970 84 Q CA 1.350 57.144 55.803 -0.016 0.000 0.855 84 Q CB -0.140 28.602 28.738 0.006 0.000 0.911 84 Q HN 0.556 nan 8.270 nan 0.000 0.438 85 R N -0.037 120.460 120.500 -0.005 0.000 2.091 85 R HA -0.132 4.209 4.340 0.001 0.000 0.238 85 R C 2.293 178.586 176.300 -0.012 0.000 1.136 85 R CA 1.402 57.499 56.100 -0.005 0.000 0.959 85 R CB -0.363 29.935 30.300 -0.004 0.000 0.856 85 R HN 0.106 nan 8.270 nan 0.000 0.437 86 V N 1.185 121.087 119.914 -0.020 0.000 2.358 86 V HA -0.237 3.884 4.120 0.001 0.000 0.246 86 V C 2.269 178.347 176.094 -0.028 0.000 1.047 86 V CA 1.653 63.937 62.300 -0.028 0.000 1.035 86 V CB -0.495 31.309 31.823 -0.031 0.000 0.658 86 V HN 0.357 nan 8.190 nan 0.000 0.452 87 Q N -0.253 119.526 119.800 -0.035 0.000 2.096 87 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 87 Q C 2.481 178.491 176.000 0.016 0.000 0.982 87 Q CA 1.780 57.569 55.803 -0.022 0.000 0.850 87 Q CB -0.253 28.450 28.738 -0.060 0.000 0.901 87 Q HN 0.589 nan 8.270 nan 0.000 0.422 88 R N 0.092 120.600 120.500 0.013 0.000 2.081 88 R HA -0.092 4.248 4.340 0.001 0.000 0.235 88 R C 2.307 178.611 176.300 0.005 0.000 1.131 88 R CA 1.184 57.295 56.100 0.017 0.000 0.960 88 R CB -0.362 29.946 30.300 0.013 0.000 0.856 88 R HN 0.208 nan 8.270 nan 0.000 0.436 89 A N 0.641 123.457 122.820 -0.006 0.000 1.930 89 A HA -0.094 4.227 4.320 0.001 0.000 0.217 89 A C 2.321 179.895 177.584 -0.016 0.000 1.175 89 A CA 1.277 53.306 52.037 -0.015 0.000 0.627 89 A CB -0.369 18.616 19.000 -0.025 0.000 0.815 89 A HN 0.114 nan 8.150 nan 0.000 0.443 90 V N -0.691 119.214 119.914 -0.014 0.000 2.358 90 V HA 0.110 4.231 4.120 0.001 0.000 0.246 90 V C 1.955 178.047 176.094 -0.003 0.000 1.047 90 V CA 1.381 63.673 62.300 -0.013 0.000 1.035 90 V CB -1.644 30.173 31.823 -0.010 0.000 0.658 90 V HN 1.230 nan 8.190 nan 0.000 0.452 91 G N 0.539 109.346 108.800 0.011 0.000 2.225 91 G HA2 -0.240 3.720 3.960 0.001 0.000 0.264 91 G HA3 -0.240 3.720 3.960 0.001 0.000 0.264 91 G C 0.406 175.318 174.900 0.019 0.000 1.060 91 G CA 0.612 45.721 45.100 0.015 0.000 0.833 91 G HN 0.651 nan 8.290 nan 0.000 0.498 92 L N -3.288 117.958 121.223 0.038 0.000 2.470 92 L HA 0.845 5.186 4.340 0.001 0.000 0.219 92 L C 1.265 178.168 176.870 0.056 0.000 1.071 92 L CA 0.930 55.795 54.840 0.042 0.000 0.850 92 L CB 0.008 42.096 42.059 0.049 0.000 1.040 92 L HN 0.731 nan 8.230 nan 0.000 0.475 93 A N -0.331 122.536 122.820 0.079 0.000 2.365 93 A HA 0.712 5.033 4.320 0.001 0.000 0.318 93 A C 0.433 178.044 177.584 0.044 0.000 1.091 93 A CA -0.581 51.486 52.037 0.050 0.000 0.763 93 A CB 1.940 20.959 19.000 0.031 0.000 1.248 93 A HN 0.088 nan 8.150 nan 0.000 0.442 94 R N 1.141 121.648 120.500 0.012 0.000 2.040 94 R HA 0.131 4.472 4.340 0.001 0.000 0.219 94 R C 0.259 176.568 176.300 0.015 0.000 1.216 94 R CA 1.135 57.245 56.100 0.017 0.000 0.952 94 R CB -0.963 29.340 30.300 0.006 0.000 0.833 94 R HN 0.701 nan 8.270 nan 0.000 0.456 95 V N 3.473 123.377 119.914 -0.016 0.000 3.196 95 V HA -0.178 3.942 4.120 0.001 0.000 0.280 95 V C 0.052 176.160 176.094 0.023 0.000 1.155 95 V CA 1.239 63.530 62.300 -0.016 0.000 1.264 95 V CB -0.650 31.141 31.823 -0.054 0.000 0.759 95 V HN 0.438 nan 8.190 nan 0.000 0.403 96 D N 3.825 124.247 120.400 0.036 0.000 2.973 96 D HA 0.197 4.838 4.640 0.001 0.000 0.263 96 D C -0.259 176.071 176.300 0.051 0.000 1.266 96 D CA -0.250 53.785 54.000 0.057 0.000 0.975 96 D CB 0.374 41.200 40.800 0.042 0.000 1.032 96 D HN 0.765 nan 8.370 nan 0.000 0.510 97 D N 0.753 121.189 120.400 0.059 0.000 2.593 97 D HA 0.245 4.886 4.640 0.001 0.000 0.251 97 D C -1.752 174.595 176.300 0.079 0.000 1.140 97 D CA -2.000 52.030 54.000 0.050 0.000 0.855 97 D CB 2.353 43.170 40.800 0.029 0.000 1.267 97 D HN -0.042 nan 8.370 nan 0.000 0.532 98 P HA -0.038 nan 4.420 nan 0.000 0.225 98 P C 0.087 177.437 177.300 0.083 0.000 1.148 98 P CA 0.822 63.968 63.100 0.078 0.000 0.779 98 P CB 0.515 32.245 31.700 0.050 0.000 0.780 99 D N -0.714 119.725 120.400 0.065 0.000 2.369 99 D HA 0.155 4.796 4.640 0.001 0.000 0.211 99 D C 0.597 176.929 176.300 0.052 0.000 1.077 99 D CA -0.027 54.007 54.000 0.056 0.000 0.842 99 D CB 0.466 41.288 40.800 0.037 0.000 0.947 99 D HN 0.082 nan 8.370 nan 0.000 0.509 100 A N 1.201 124.052 122.820 0.053 0.000 2.396 100 A HA 0.254 4.575 4.320 0.001 0.000 0.279 100 A C 0.640 178.232 177.584 0.013 0.000 1.165 100 A CA -0.228 51.816 52.037 0.013 0.000 0.824 100 A CB 0.413 19.404 19.000 -0.016 0.000 1.100 100 A HN -0.025 nan 8.150 nan 0.000 0.516 101 V N 4.833 124.750 119.914 0.004 0.000 2.055 101 V HA 0.088 4.208 4.120 0.001 0.000 0.248 101 V C 0.988 177.062 176.094 -0.033 0.000 1.476 101 V CA 0.785 63.108 62.300 0.038 0.000 1.417 101 V CB -0.385 31.467 31.823 0.048 0.000 1.465 101 V HN 0.945 nan 8.190 nan 0.000 0.502 102 V N -1.314 118.510 119.914 -0.150 0.000 3.253 102 V HA 0.414 4.535 4.120 0.001 0.000 0.320 102 V C 0.406 176.433 176.094 -0.112 0.000 1.442 102 V CA -0.138 62.019 62.300 -0.239 0.000 1.097 102 V CB -0.379 31.244 31.823 -0.332 0.000 1.008 102 V HN 0.655 nan 8.190 nan 0.000 0.463 103 H N 1.366 120.628 119.070 0.319 0.000 2.481 103 H HA 0.574 5.132 4.556 0.003 0.000 0.333 103 H C -0.091 175.315 175.328 0.131 0.000 1.066 103 H CA -0.689 55.492 56.048 0.221 0.000 1.209 103 H CB 1.631 31.456 29.762 0.106 0.000 1.445 103 H HN 0.264 nan 8.280 nan 0.000 0.488 104 M N 2.521 122.122 119.600 0.002 0.000 2.251 104 M HA -0.073 4.408 4.480 0.001 0.000 0.343 104 M C 1.919 178.146 176.300 -0.122 0.000 1.245 104 M CA 0.101 55.173 55.300 -0.379 0.000 1.061 104 M CB 0.791 33.212 32.600 -0.299 0.000 1.723 104 M HN 0.487 nan 8.290 nan 0.000 0.449 105 R N 3.043 123.463 120.500 -0.134 0.000 2.133 105 R HA -0.211 4.129 4.340 0.001 0.000 0.245 105 R C 1.891 178.182 176.300 -0.016 0.000 1.137 105 R CA 2.655 58.742 56.100 -0.021 0.000 0.947 105 R CB -1.042 29.251 30.300 -0.012 0.000 0.865 105 R HN 0.912 nan 8.270 nan 0.000 0.437 106 A N 0.647 123.440 122.820 -0.045 0.000 2.019 106 A HA -0.147 4.174 4.320 0.001 0.000 0.219 106 A C 1.665 179.221 177.584 -0.046 0.000 1.164 106 A CA 1.806 53.819 52.037 -0.041 0.000 0.644 106 A CB -0.321 18.657 19.000 -0.037 0.000 0.805 106 A HN 0.357 nan 8.150 nan 0.000 0.449 107 D N -0.293 120.086 120.400 -0.035 0.000 2.149 107 D HA -0.022 4.619 4.640 0.001 0.000 0.201 107 D C 2.089 178.364 176.300 -0.043 0.000 0.972 107 D CA 1.313 55.300 54.000 -0.021 0.000 0.835 107 D CB -0.683 40.132 40.800 0.025 0.000 0.966 107 D HN 0.404 nan 8.370 nan 0.000 0.476 108 G N 0.739 109.518 108.800 -0.034 0.000 2.421 108 G HA2 -0.283 3.677 3.960 0.001 0.000 0.216 108 G HA3 -0.283 3.677 3.960 0.001 0.000 0.216 108 G C 1.438 176.259 174.900 -0.132 0.000 1.171 108 G CA 0.669 45.730 45.100 -0.066 0.000 0.775 108 G HN 0.297 nan 8.290 nan 0.000 0.543 109 E N 0.594 120.686 120.200 -0.179 0.000 2.077 109 E HA -0.061 4.290 4.350 0.001 0.000 0.193 109 E C 2.782 179.221 176.600 -0.268 0.000 0.989 109 E CA 0.963 57.125 56.400 -0.396 0.000 0.800 109 E CB -0.220 29.286 29.700 -0.323 0.000 0.746 109 E HN 0.315 nan 8.360 nan 0.000 0.452 110 A N 1.460 124.193 122.820 -0.146 0.000 1.877 110 A HA -0.124 4.197 4.320 0.001 0.000 0.216 110 A C 2.439 179.976 177.584 -0.078 0.000 1.186 110 A CA 2.006 53.989 52.037 -0.090 0.000 0.620 110 A CB -0.864 18.103 19.000 -0.055 0.000 0.822 110 A HN 0.409 nan 8.150 nan 0.000 0.443 111 A N -0.327 122.442 122.820 -0.085 0.000 2.019 111 A HA 0.167 4.488 4.320 0.001 0.000 0.219 111 A C 2.353 179.898 177.584 -0.065 0.000 1.164 111 A CA 1.905 53.900 52.037 -0.070 0.000 0.644 111 A CB -0.831 18.116 19.000 -0.088 0.000 0.805 111 A HN 1.126 nan 8.150 nan 0.000 0.449 112 A N -0.243 122.511 122.820 -0.110 0.000 2.121 112 A HA -0.065 4.255 4.320 0.001 0.000 0.218 112 A C 2.089 179.636 177.584 -0.061 0.000 1.154 112 A CA 1.075 53.050 52.037 -0.103 0.000 0.679 112 A CB -0.383 18.483 19.000 -0.223 0.000 0.795 112 A HN 0.597 nan 8.150 nan 0.000 0.458 113 R N -0.378 120.099 120.500 -0.038 0.000 2.148 113 R HA 0.050 4.391 4.340 0.001 0.000 0.223 113 R C 2.320 178.719 176.300 0.165 0.000 1.088 113 R CA 0.887 57.010 56.100 0.038 0.000 0.985 113 R CB -0.402 29.949 30.300 0.085 0.000 0.880 113 R HN 0.453 nan 8.270 nan 0.000 0.451 114 A N 1.357 124.268 122.820 0.151 0.000 1.978 114 A HA -0.267 4.054 4.320 0.001 0.000 0.220 114 A C 2.101 179.827 177.584 0.237 0.000 1.170 114 A CA 1.432 53.600 52.037 0.217 0.000 0.636 114 A CB -0.456 18.580 19.000 0.059 0.000 0.810 114 A HN 0.374 nan 8.150 nan 0.000 0.448 115 Q N -1.002 118.870 119.800 0.120 0.000 2.224 115 Q HA -0.197 4.144 4.340 0.001 0.000 0.203 115 Q C 2.150 178.190 176.000 0.067 0.000 0.970 115 Q CA 1.410 57.262 55.803 0.082 0.000 0.865 115 Q CB -0.040 28.724 28.738 0.045 0.000 0.922 115 Q HN 0.493 nan 8.270 nan 0.000 0.445 116 R N -0.166 120.350 120.500 0.027 0.000 2.115 116 R HA -0.099 4.241 4.340 0.001 0.000 0.230 116 R C 1.490 177.715 176.300 -0.125 0.000 1.111 116 R CA 1.507 57.553 56.100 -0.090 0.000 0.976 116 R CB -0.621 29.556 30.300 -0.205 0.000 0.870 116 R HN 0.305 nan 8.270 nan 0.000 0.445 117 F N -0.744 119.202 119.950 -0.006 0.000 2.171 117 F HA -0.137 4.393 4.527 0.005 0.000 0.300 117 F C 2.292 178.090 175.800 -0.004 0.000 1.090 117 F CA 1.200 59.197 58.000 -0.005 0.000 1.293 117 F CB -0.486 38.508 39.000 -0.011 0.000 1.013 117 F HN -0.168 nan 8.300 nan 0.000 0.486 118 V N -0.171 119.849 119.914 0.177 0.000 2.358 118 V HA -0.259 3.862 4.120 0.001 0.000 0.246 118 V C 2.004 178.131 176.094 0.055 0.000 1.047 118 V CA 1.884 64.242 62.300 0.096 0.000 1.035 118 V CB -0.592 31.274 31.823 0.072 0.000 0.658 118 V HN 0.296 nan 8.190 nan 0.000 0.452 119 E N -0.167 120.054 120.200 0.035 0.000 2.333 119 E HA -0.105 4.246 4.350 0.001 0.000 0.198 119 E C 1.871 178.476 176.600 0.007 0.000 1.007 119 E CA 0.664 57.072 56.400 0.014 0.000 0.845 119 E CB -0.088 29.611 29.700 -0.001 0.000 0.766 119 E HN 0.521 nan 8.360 nan 0.000 0.507 120 L N -0.792 120.438 121.223 0.011 0.000 2.591 120 L HA 0.133 4.473 4.340 0.001 0.000 0.228 120 L C 1.239 178.125 176.870 0.027 0.000 1.133 120 L CA 0.369 55.215 54.840 0.010 0.000 0.880 120 L CB 0.264 42.323 42.059 0.000 0.000 1.033 120 L HN 0.296 nan 8.230 nan 0.000 0.450 121 G N -0.105 108.716 108.800 0.034 0.000 2.148 121 G HA2 -0.210 3.750 3.960 0.001 0.000 0.203 121 G HA3 -0.210 3.750 3.960 0.001 0.000 0.203 121 G C 0.125 175.049 174.900 0.041 0.000 0.993 121 G CA -0.544 44.576 45.100 0.032 0.000 0.661 121 G HN 0.143 nan 8.290 nan 0.000 0.518 122 L N 1.003 122.263 121.223 0.061 0.000 2.371 122 L HA 0.289 4.630 4.340 0.001 0.000 0.272 122 L C 0.971 177.866 176.870 0.043 0.000 1.124 122 L CA -0.696 54.180 54.840 0.060 0.000 0.816 122 L CB 0.801 42.918 42.059 0.098 0.000 1.129 122 L HN 0.239 nan 8.230 nan 0.000 0.448 123 N N 3.719 122.434 118.700 0.025 0.000 2.452 123 N HA 0.040 4.781 4.740 0.001 0.000 0.266 123 N C -1.841 173.676 175.510 0.012 0.000 1.209 123 N CA -1.176 51.884 53.050 0.016 0.000 0.929 123 N CB 1.620 40.112 38.487 0.008 0.000 1.063 123 N HN 0.322 nan 8.380 nan 0.000 0.472 124 P HA -0.105 nan 4.420 nan 0.000 0.216 124 P C 0.446 177.745 177.300 -0.002 0.000 1.150 124 P CA 1.075 64.182 63.100 0.010 0.000 0.837 124 P CB 0.336 32.043 31.700 0.013 0.000 0.786 125 D N -0.992 119.406 120.400 -0.003 0.000 2.117 125 D HA -0.155 4.486 4.640 0.001 0.000 0.197 125 D C 2.113 178.403 176.300 -0.017 0.000 0.987 125 D CA 1.089 55.084 54.000 -0.008 0.000 0.829 125 D CB -0.504 40.293 40.800 -0.005 0.000 0.961 125 D HN 0.183 nan 8.370 nan 0.000 0.460 126 Q N 0.292 120.082 119.800 -0.017 0.000 2.083 126 Q HA -0.035 4.305 4.340 0.001 0.000 0.198 126 Q C 2.559 178.529 176.000 -0.049 0.000 0.969 126 Q CA 0.371 56.157 55.803 -0.028 0.000 0.838 126 Q CB -0.479 28.246 28.738 -0.021 0.000 0.900 126 Q HN 0.211 nan 8.270 nan 0.000 0.436 127 V N 0.691 120.576 119.914 -0.049 0.000 2.255 127 V HA -0.243 3.878 4.120 0.001 0.000 0.247 127 V C 2.531 178.572 176.094 -0.088 0.000 1.051 127 V CA 1.653 63.901 62.300 -0.087 0.000 1.018 127 V CB -0.755 31.039 31.823 -0.049 0.000 0.641 127 V HN 0.101 nan 8.190 nan 0.000 0.445 128 V N -0.386 119.496 119.914 -0.052 0.000 2.392 128 V HA -0.267 3.853 4.120 0.001 0.000 0.249 128 V C 2.353 178.418 176.094 -0.047 0.000 1.059 128 V CA 2.196 64.469 62.300 -0.044 0.000 1.051 128 V CB -0.626 31.181 31.823 -0.026 0.000 0.658 128 V HN 0.521 nan 8.190 nan 0.000 0.455 129 L N -0.179 121.017 121.223 -0.045 0.000 2.056 129 L HA -0.092 4.248 4.340 0.001 0.000 0.207 129 L C 2.360 179.197 176.870 -0.056 0.000 1.078 129 L CA 1.756 56.571 54.840 -0.042 0.000 0.749 129 L CB -0.459 41.580 42.059 -0.034 0.000 0.901 129 L HN 0.124 nan 8.230 nan 0.000 0.433 130 V N -1.063 118.803 119.914 -0.079 0.000 2.287 130 V HA -0.312 3.808 4.120 0.001 0.000 0.248 130 V C 2.513 178.545 176.094 -0.103 0.000 1.053 130 V CA 1.773 64.011 62.300 -0.102 0.000 1.027 130 V CB -0.656 31.076 31.823 -0.151 0.000 0.646 130 V HN 0.355 nan 8.190 nan 0.000 0.447 131 V N -0.154 119.695 119.914 -0.108 0.000 2.287 131 V HA -0.332 3.789 4.120 0.001 0.000 0.248 131 V C 2.560 178.616 176.094 -0.062 0.000 1.053 131 V CA 2.557 64.802 62.300 -0.092 0.000 1.027 131 V CB -0.826 30.948 31.823 -0.081 0.000 0.646 131 V HN 0.481 nan 8.190 nan 0.000 0.447 132 R N -0.294 120.176 120.500 -0.050 0.000 2.083 132 R HA -0.163 4.177 4.340 0.001 0.000 0.237 132 R C 2.171 178.454 176.300 -0.029 0.000 1.137 132 R CA 1.987 58.067 56.100 -0.034 0.000 0.951 132 R CB -0.310 29.974 30.300 -0.027 0.000 0.851 132 R HN 0.434 nan 8.270 nan 0.000 0.434 133 V N 0.916 120.810 119.914 -0.034 0.000 2.453 133 V HA -0.186 3.935 4.120 0.001 0.000 0.247 133 V C 2.309 178.389 176.094 -0.024 0.000 1.048 133 V CA 1.322 63.608 62.300 -0.024 0.000 1.049 133 V CB -0.312 31.493 31.823 -0.029 0.000 0.672 133 V HN 0.322 nan 8.190 nan 0.000 0.457 134 L N 0.164 121.361 121.223 -0.043 0.000 2.017 134 L HA -0.157 4.184 4.340 0.001 0.000 0.208 134 L C 2.775 179.625 176.870 -0.032 0.000 1.073 134 L CA 1.664 56.477 54.840 -0.045 0.000 0.745 134 L CB -0.744 41.273 42.059 -0.069 0.000 0.894 134 L HN 0.358 nan 8.230 nan 0.000 0.432 135 A N -0.236 122.562 122.820 -0.037 0.000 1.908 135 A HA -0.259 4.062 4.320 0.001 0.000 0.218 135 A C 2.142 179.702 177.584 -0.040 0.000 1.181 135 A CA 1.934 53.950 52.037 -0.036 0.000 0.627 135 A CB -0.508 18.471 19.000 -0.035 0.000 0.818 135 A HN 0.480 nan 8.150 nan 0.000 0.445 136 E N -0.936 119.248 120.200 -0.026 0.000 2.051 136 E HA -0.110 4.240 4.350 0.001 0.000 0.192 136 E C 2.215 178.842 176.600 0.045 0.000 0.991 136 E CA 0.766 57.153 56.400 -0.020 0.000 0.799 136 E CB -0.403 29.312 29.700 0.024 0.000 0.748 136 E HN 0.614 nan 8.360 nan 0.000 0.449 137 G N 1.323 110.167 108.800 0.072 0.000 2.440 137 G HA2 -0.239 3.721 3.960 0.001 0.000 0.218 137 G HA3 -0.239 3.721 3.960 0.001 0.000 0.218 137 G C 1.580 176.529 174.900 0.082 0.000 1.154 137 G CA 0.516 45.681 45.100 0.109 0.000 0.767 137 G HN 0.087 nan 8.290 nan 0.000 0.552 138 L N 1.489 122.725 121.223 0.020 0.000 2.156 138 L HA -0.050 4.290 4.340 0.001 0.000 0.208 138 L C 3.273 180.133 176.870 -0.016 0.000 1.095 138 L CA 1.249 56.091 54.840 0.004 0.000 0.770 138 L CB -0.352 41.700 42.059 -0.012 0.000 0.914 138 L HN 0.426 nan 8.230 nan 0.000 0.439 139 S N -1.284 114.373 115.700 -0.072 0.000 2.399 139 S HA -0.220 4.251 4.470 0.001 0.000 0.231 139 S C 1.707 176.211 174.600 -0.160 0.000 1.022 139 S CA 1.107 59.224 58.200 -0.138 0.000 0.983 139 S CB -0.583 62.489 63.200 -0.215 0.000 0.803 139 S HN 0.504 nan 8.310 nan 0.000 0.480 140 H N 1.901 120.969 119.070 -0.004 0.000 2.326 140 H HA 0.263 4.820 4.556 0.001 0.000 0.301 140 H C 2.650 177.976 175.328 -0.003 0.000 1.081 140 H CA 1.314 57.359 56.048 -0.006 0.000 1.334 140 H CB -0.494 29.261 29.762 -0.011 0.000 1.385 140 H HN 0.559 nan 8.280 nan 0.000 0.504 141 A N 1.183 124.073 122.820 0.116 0.000 1.940 141 A HA -0.192 4.128 4.320 0.001 0.000 0.219 141 A C 2.525 180.137 177.584 0.046 0.000 1.176 141 A CA 1.584 53.659 52.037 0.064 0.000 0.631 141 A CB -1.135 17.892 19.000 0.045 0.000 0.814 141 A HN 0.490 nan 8.150 nan 0.000 0.446 142 A N -0.337 122.501 122.820 0.030 0.000 1.883 142 A HA -0.220 4.100 4.320 0.001 0.000 0.217 142 A C 1.997 179.602 177.584 0.035 0.000 1.186 142 A CA 2.273 54.323 52.037 0.021 0.000 0.624 142 A CB -0.558 18.443 19.000 0.001 0.000 0.822 142 A HN 0.537 nan 8.150 nan 0.000 0.444 143 E N -0.140 120.083 120.200 0.038 0.000 2.106 143 E HA -0.021 4.330 4.350 0.001 0.000 0.192 143 E C 2.038 178.687 176.600 0.081 0.000 0.984 143 E CA 1.404 57.838 56.400 0.056 0.000 0.806 143 E CB -0.422 29.308 29.700 0.050 0.000 0.750 143 E HN 0.493 nan 8.360 nan 0.000 0.458 144 A N 0.156 123.018 122.820 0.070 0.000 1.933 144 A HA -0.174 4.146 4.320 0.001 0.000 0.218 144 A C 2.262 179.904 177.584 0.096 0.000 1.175 144 A CA 1.685 53.762 52.037 0.067 0.000 0.628 144 A CB -0.510 18.514 19.000 0.040 0.000 0.814 144 A HN 0.324 nan 8.150 nan 0.000 0.444 145 M N -1.443 118.201 119.600 0.072 0.000 2.117 145 M HA -0.155 4.326 4.480 0.001 0.000 0.262 145 M C 2.427 178.770 176.300 0.071 0.000 1.065 145 M CA 1.772 57.110 55.300 0.063 0.000 1.114 145 M CB -0.282 32.343 32.600 0.041 0.000 1.361 145 M HN 0.494 nan 8.290 nan 0.000 0.408 146 R N -0.520 120.026 120.500 0.076 0.000 2.080 146 R HA -0.227 4.114 4.340 0.001 0.000 0.236 146 R C 2.226 178.575 176.300 0.081 0.000 1.137 146 R CA 1.998 58.138 56.100 0.066 0.000 0.943 146 R CB -0.534 29.806 30.300 0.066 0.000 0.846 146 R HN 0.365 nan 8.270 nan 0.000 0.431 147 Y N 1.231 121.535 120.300 0.007 0.000 2.145 147 Y HA -0.229 4.322 4.550 0.001 0.000 0.286 147 Y C 2.326 178.228 175.900 0.004 0.000 1.145 147 Y CA 2.399 60.503 58.100 0.006 0.000 1.148 147 Y CB -0.370 38.095 38.460 0.008 0.000 0.981 147 Y HN 0.097 nan 8.280 nan 0.000 0.507 148 T N 0.437 115.115 114.554 0.207 0.000 2.665 148 T HA -0.294 4.057 4.350 0.001 0.000 0.268 148 T C 2.054 176.764 174.700 0.018 0.000 1.035 148 T CA 1.663 63.832 62.100 0.116 0.000 1.151 148 T CB -0.826 68.100 68.868 0.097 0.000 0.862 148 T HN 0.511 nan 8.240 nan 0.000 0.438 149 A N 1.020 123.844 122.820 0.007 0.000 1.873 149 A HA 0.068 4.388 4.320 0.001 0.000 0.215 149 A C 2.356 179.908 177.584 -0.054 0.000 1.186 149 A CA 1.069 53.096 52.037 -0.016 0.000 0.616 149 A CB -0.838 18.159 19.000 -0.006 0.000 0.823 149 A HN 0.459 nan 8.150 nan 0.000 0.442 150 L N -0.582 120.587 121.223 -0.090 0.000 2.012 150 L HA -0.227 4.113 4.340 0.001 0.000 0.210 150 L C 2.696 179.464 176.870 -0.170 0.000 1.073 150 L CA 1.623 56.380 54.840 -0.137 0.000 0.748 150 L CB -0.681 41.266 42.059 -0.187 0.000 0.891 150 L HN 0.461 nan 8.230 nan 0.000 0.431 151 E N 0.047 120.107 120.200 -0.234 0.000 2.114 151 E HA -0.299 4.052 4.350 0.001 0.000 0.199 151 E C 2.160 178.703 176.600 -0.095 0.000 1.008 151 E CA 1.705 57.994 56.400 -0.186 0.000 0.810 151 E CB -0.096 29.517 29.700 -0.147 0.000 0.739 151 E HN 0.542 nan 8.360 nan 0.000 0.456 152 A N 0.335 123.114 122.820 -0.068 0.000 1.970 152 A HA -0.064 4.256 4.320 0.001 0.000 0.216 152 A C 2.109 179.666 177.584 -0.044 0.000 1.170 152 A CA 0.715 52.727 52.037 -0.042 0.000 0.645 152 A CB -0.227 18.758 19.000 -0.024 0.000 0.816 152 A HN 0.125 nan 8.150 nan 0.000 0.447 153 I N -0.604 119.933 120.570 -0.055 0.000 2.400 153 I HA -0.025 4.146 4.170 0.001 0.000 0.248 153 I C 0.446 176.528 176.117 -0.060 0.000 1.109 153 I CA 0.324 61.592 61.300 -0.053 0.000 1.425 153 I CB -0.075 37.894 38.000 -0.052 0.000 1.094 153 I HN 0.160 nan 8.210 nan 0.000 0.425 154 M N 2.286 121.843 119.600 -0.071 0.000 2.266 154 M HA 0.204 4.685 4.480 0.001 0.000 0.340 154 M C -0.366 175.898 176.300 -0.059 0.000 1.486 154 M CA 0.517 55.775 55.300 -0.070 0.000 1.209 154 M CB -0.006 32.541 32.600 -0.087 0.000 1.714 154 M HN 0.014 nan 8.290 nan 0.000 0.459 155 R N 3.664 124.133 120.500 -0.051 0.000 2.832 155 R HA 0.646 4.987 4.340 0.001 0.000 0.271 155 R C -2.172 174.105 176.300 -0.038 0.000 0.996 155 R CA -1.414 54.661 56.100 -0.042 0.000 0.977 155 R CB 0.458 30.734 30.300 -0.039 0.000 1.168 155 R HN 0.382 nan 8.270 nan 0.000 0.482 156 P HA 0.077 nan 4.420 nan 0.000 0.263 156 P C 0.123 177.406 177.300 -0.028 0.000 1.195 156 P CA 0.431 63.515 63.100 -0.027 0.000 0.762 156 P CB 0.530 32.217 31.700 -0.021 0.000 0.799 157 G N 2.085 110.869 108.800 -0.027 0.000 2.153 157 G HA2 -0.148 3.812 3.960 0.001 0.000 0.252 157 G HA3 -0.148 3.812 3.960 0.001 0.000 0.252 157 G C 0.416 175.295 174.900 -0.034 0.000 0.994 157 G CA 0.039 45.122 45.100 -0.027 0.000 0.698 157 G HN 0.921 nan 8.290 nan 0.000 0.521 158 A N 0.492 123.288 122.820 -0.040 0.000 2.440 158 A HA 0.691 5.011 4.320 0.001 0.000 0.251 158 A C 1.103 178.656 177.584 -0.051 0.000 1.089 158 A CA 1.021 53.028 52.037 -0.050 0.000 0.779 158 A CB 0.225 19.191 19.000 -0.057 0.000 1.022 158 A HN 1.718 nan 8.150 nan 0.000 0.492 159 T N 0.215 114.733 114.554 -0.059 0.000 2.816 159 T HA 0.270 4.621 4.350 0.001 0.000 0.282 159 T C 0.875 175.532 174.700 -0.072 0.000 0.993 159 T CA 0.073 62.139 62.100 -0.058 0.000 0.994 159 T CB 0.593 69.425 68.868 -0.060 0.000 1.025 159 T HN 0.676 nan 8.240 nan 0.000 0.529 160 E N -0.342 119.822 120.200 -0.060 0.000 2.097 160 E HA -0.152 4.199 4.350 0.001 0.000 0.196 160 E C 1.860 178.392 176.600 -0.113 0.000 1.000 160 E CA 1.010 57.373 56.400 -0.062 0.000 0.804 160 E CB -0.254 29.426 29.700 -0.032 0.000 0.740 160 E HN 0.517 nan 8.360 nan 0.000 0.454 161 L N 1.579 122.716 121.223 -0.143 0.000 2.056 161 L HA -0.153 4.187 4.340 0.001 0.000 0.207 161 L C 1.532 178.196 176.870 -0.343 0.000 1.078 161 L CA 1.839 56.517 54.840 -0.271 0.000 0.749 161 L CB -0.320 41.601 42.059 -0.230 0.000 0.901 161 L HN -0.054 nan 8.230 nan 0.000 0.433 162 D N -0.154 120.114 120.400 -0.220 0.000 2.104 162 D HA -0.221 4.420 4.640 0.001 0.000 0.194 162 D C 2.300 178.493 176.300 -0.179 0.000 0.994 162 D CA 2.023 55.911 54.000 -0.188 0.000 0.830 162 D CB -0.177 40.551 40.800 -0.119 0.000 0.959 162 D HN 0.434 nan 8.370 nan 0.000 0.452 163 I N 1.044 121.526 120.570 -0.147 0.000 2.202 163 I HA -0.239 3.932 4.170 0.001 0.000 0.242 163 I C 2.510 178.548 176.117 -0.132 0.000 1.091 163 I CA 1.014 62.246 61.300 -0.113 0.000 1.368 163 I CB -0.238 37.715 38.000 -0.078 0.000 1.058 163 I HN -0.078 nan 8.210 nan 0.000 0.410 164 A N 1.005 123.710 122.820 -0.191 0.000 1.883 164 A HA -0.245 4.076 4.320 0.001 0.000 0.217 164 A C 2.328 179.724 177.584 -0.313 0.000 1.186 164 A CA 1.815 53.725 52.037 -0.212 0.000 0.624 164 A CB -0.511 18.322 19.000 -0.279 0.000 0.822 164 A HN 0.327 nan 8.150 nan 0.000 0.444 165 K N -0.979 119.096 120.400 -0.543 0.000 2.057 165 K HA -0.097 4.224 4.320 0.001 0.000 0.207 165 K C 2.107 178.637 176.600 -0.116 0.000 1.049 165 K CA 1.147 57.211 56.287 -0.372 0.000 0.931 165 K CB -0.434 31.817 32.500 -0.415 0.000 0.714 165 K HN 0.478 nan 8.250 nan 0.000 0.440 166 G N 0.470 109.199 108.800 -0.118 0.000 2.421 166 G HA2 -0.185 3.776 3.960 0.001 0.000 0.217 166 G HA3 -0.185 3.776 3.960 0.001 0.000 0.217 166 G C 1.473 176.356 174.900 -0.029 0.000 1.143 166 G CA 0.621 45.684 45.100 -0.061 0.000 0.784 166 G HN 0.169 nan 8.290 nan 0.000 0.541 167 S N 0.001 115.685 115.700 -0.028 0.000 2.371 167 S HA -0.111 4.360 4.470 0.001 0.000 0.224 167 S C 2.183 176.802 174.600 0.032 0.000 1.029 167 S CA 1.223 59.423 58.200 -0.000 0.000 0.978 167 S CB -0.254 62.948 63.200 0.004 0.000 0.833 167 S HN 0.532 nan 8.310 nan 0.000 0.466 168 Q N 0.962 120.809 119.800 0.080 0.000 2.084 168 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 168 Q C 2.233 178.287 176.000 0.090 0.000 0.978 168 Q CA 1.327 57.207 55.803 0.128 0.000 0.844 168 Q CB -0.306 28.606 28.738 0.289 0.000 0.898 168 Q HN 0.561 nan 8.270 nan 0.000 0.426 169 A N 0.634 123.497 122.820 0.073 0.000 1.873 169 A HA -0.176 4.144 4.320 0.001 0.000 0.215 169 A C 1.959 179.561 177.584 0.030 0.000 1.186 169 A CA 1.291 53.359 52.037 0.053 0.000 0.616 169 A CB -0.741 18.281 19.000 0.037 0.000 0.823 169 A HN 0.457 nan 8.150 nan 0.000 0.442 170 L N -0.156 121.077 121.223 0.017 0.000 2.027 170 L HA -0.085 4.255 4.340 0.001 0.000 0.206 170 L C 2.396 179.270 176.870 0.006 0.000 1.074 170 L CA 1.854 56.698 54.840 0.007 0.000 0.745 170 L CB -0.403 41.654 42.059 -0.002 0.000 0.898 170 L HN 0.152 nan 8.230 nan 0.000 0.433 171 V N -1.092 118.824 119.914 0.003 0.000 2.515 171 V HA -0.231 3.890 4.120 0.001 0.000 0.250 171 V C 2.553 178.640 176.094 -0.012 0.000 1.058 171 V CA 1.688 63.983 62.300 -0.009 0.000 1.064 171 V CB -0.607 31.203 31.823 -0.022 0.000 0.675 171 V HN 0.467 nan 8.190 nan 0.000 0.461 172 S N -0.553 115.148 115.700 0.001 0.000 2.400 172 S HA -0.258 4.213 4.470 0.001 0.000 0.232 172 S C 1.967 176.574 174.600 0.012 0.000 1.025 172 S CA 1.531 59.737 58.200 0.009 0.000 0.993 172 S CB -0.215 63.007 63.200 0.037 0.000 0.808 172 S HN 0.701 nan 8.310 nan 0.000 0.478 173 Q N -0.278 119.530 119.800 0.013 0.000 2.297 173 Q HA 0.229 4.570 4.340 0.001 0.000 0.203 173 Q C 1.959 177.965 176.000 0.010 0.000 0.931 173 Q CA 0.557 56.368 55.803 0.013 0.000 0.885 173 Q CB -0.007 28.739 28.738 0.014 0.000 0.991 173 Q HN 0.503 nan 8.270 nan 0.000 0.498 174 I N -0.196 120.378 120.570 0.006 0.000 2.277 174 I HA -0.198 3.972 4.170 0.001 0.000 0.243 174 I C 2.154 178.274 176.117 0.005 0.000 1.094 174 I CA 0.525 61.829 61.300 0.006 0.000 1.393 174 I CB -0.178 37.825 38.000 0.005 0.000 1.078 174 I HN -0.012 nan 8.210 nan 0.000 0.417 175 V N 1.946 121.859 119.914 -0.001 0.000 2.250 175 V HA -0.230 3.891 4.120 0.001 0.000 0.250 175 V C -0.240 175.856 176.094 0.004 0.000 1.060 175 V CA 2.402 64.699 62.300 -0.003 0.000 1.030 175 V CB -1.914 29.899 31.823 -0.017 0.000 0.643 175 V HN 0.322 nan 8.190 nan 0.000 0.445 176 P HA -0.142 nan 4.420 nan 0.000 0.218 176 P C 1.643 178.952 177.300 0.014 0.000 1.146 176 P CA 1.436 64.543 63.100 0.012 0.000 0.813 176 P CB -0.062 31.645 31.700 0.013 0.000 0.778 177 L N -2.445 118.786 121.223 0.014 0.000 2.307 177 L HA 0.022 4.362 4.340 0.001 0.000 0.211 177 L C 2.326 179.208 176.870 0.020 0.000 1.099 177 L CA 0.489 55.339 54.840 0.017 0.000 0.816 177 L CB -0.644 41.425 42.059 0.016 0.000 0.952 177 L HN -0.047 nan 8.230 nan 0.000 0.455 178 L N -0.032 121.202 121.223 0.017 0.000 2.056 178 L HA -0.090 4.251 4.340 0.001 0.000 0.207 178 L C 2.644 179.528 176.870 0.024 0.000 1.078 178 L CA 1.405 56.257 54.840 0.019 0.000 0.749 178 L CB -0.893 41.174 42.059 0.013 0.000 0.901 178 L HN 0.289 nan 8.230 nan 0.000 0.433 179 G N 0.447 109.261 108.800 0.023 0.000 2.511 179 G HA2 -0.212 3.749 3.960 0.001 0.000 0.216 179 G HA3 -0.212 3.749 3.960 0.001 0.000 0.216 179 G C -0.695 174.230 174.900 0.043 0.000 1.218 179 G CA 0.778 45.896 45.100 0.031 0.000 0.788 179 G HN 0.290 nan 8.290 nan 0.000 0.560 180 P HA -0.159 nan 4.420 nan 0.000 0.217 180 P C 1.956 179.290 177.300 0.056 0.000 1.151 180 P CA 1.552 64.679 63.100 0.046 0.000 0.849 180 P CB -0.097 31.622 31.700 0.032 0.000 0.787 181 M N -1.074 118.553 119.600 0.046 0.000 2.099 181 M HA -0.088 4.392 4.480 0.001 0.000 0.262 181 M C 1.900 178.233 176.300 0.055 0.000 1.067 181 M CA 1.730 57.058 55.300 0.046 0.000 1.124 181 M CB -1.294 31.326 32.600 0.034 0.000 1.353 181 M HN -0.187 nan 8.290 nan 0.000 0.410 182 I N 0.152 120.750 120.570 0.048 0.000 2.286 182 I HA -0.259 3.911 4.170 0.001 0.000 0.248 182 I C 2.366 178.519 176.117 0.059 0.000 1.115 182 I CA 1.769 63.094 61.300 0.042 0.000 1.392 182 I CB -0.661 37.355 38.000 0.027 0.000 1.065 182 I HN 0.630 nan 8.210 nan 0.000 0.418 183 Q N 0.144 120.001 119.800 0.095 0.000 2.061 183 Q HA -0.274 4.066 4.340 0.001 0.000 0.204 183 Q C 1.818 177.986 176.000 0.280 0.000 0.984 183 Q CA 2.336 58.246 55.803 0.178 0.000 0.846 183 Q CB -0.141 28.713 28.738 0.195 0.000 0.902 183 Q HN 0.490 nan 8.270 nan 0.000 0.421 184 D N -0.318 120.202 120.400 0.199 0.000 2.144 184 D HA -0.155 4.485 4.640 0.001 0.000 0.199 184 D C 1.853 178.254 176.300 0.169 0.000 0.984 184 D CA 1.283 55.398 54.000 0.191 0.000 0.834 184 D CB -0.042 40.822 40.800 0.106 0.000 0.955 184 D HN 0.351 nan 8.370 nan 0.000 0.465 185 M N -0.437 119.227 119.600 0.107 0.000 2.175 185 M HA -0.097 4.384 4.480 0.001 0.000 0.264 185 M C 2.080 178.408 176.300 0.047 0.000 1.063 185 M CA 0.659 56.001 55.300 0.070 0.000 1.119 185 M CB -0.221 32.404 32.600 0.042 0.000 1.377 185 M HN 0.090 nan 8.290 nan 0.000 0.415 186 L N 0.282 121.509 121.223 0.006 0.000 1.994 186 L HA -0.119 4.222 4.340 0.001 0.000 0.208 186 L C 2.019 178.802 176.870 -0.146 0.000 1.071 186 L CA 1.996 56.767 54.840 -0.115 0.000 0.745 186 L CB -0.778 41.135 42.059 -0.243 0.000 0.892 186 L HN 0.080 nan 8.230 nan 0.000 0.431 187 F N -1.054 118.914 119.950 0.029 0.000 2.269 187 F HA -0.227 4.299 4.527 -0.001 0.000 0.301 187 F C 2.496 178.317 175.800 0.035 0.000 1.082 187 F CA 1.651 59.666 58.000 0.026 0.000 1.360 187 F CB -0.410 38.603 39.000 0.020 0.000 1.041 187 F HN 0.172 nan 8.300 nan 0.000 0.512 188 M N -0.314 119.412 119.600 0.210 0.000 2.175 188 M HA -0.212 4.269 4.480 0.001 0.000 0.264 188 M C 2.257 178.692 176.300 0.225 0.000 1.063 188 M CA 1.542 56.965 55.300 0.205 0.000 1.119 188 M CB -0.091 32.609 32.600 0.166 0.000 1.377 188 M HN -0.015 nan 8.290 nan 0.000 0.415 189 Q N 0.293 120.165 119.800 0.120 0.000 2.119 189 Q HA -0.087 4.253 4.340 0.001 0.000 0.201 189 Q C 2.085 178.127 176.000 0.070 0.000 0.972 189 Q CA 1.438 57.295 55.803 0.090 0.000 0.847 189 Q CB -0.450 28.300 28.738 0.021 0.000 0.903 189 Q HN 0.573 nan 8.270 nan 0.000 0.433 190 L N -0.027 121.213 121.223 0.028 0.000 2.217 190 L HA -0.091 4.250 4.340 0.001 0.000 0.211 190 L C 2.416 179.292 176.870 0.009 0.000 1.107 190 L CA 0.698 55.543 54.840 0.009 0.000 0.783 190 L CB -0.221 41.827 42.059 -0.018 0.000 0.919 190 L HN 0.111 nan 8.230 nan 0.000 0.442 191 R N -0.944 119.548 120.500 -0.013 0.000 2.189 191 R HA -0.030 4.311 4.340 0.001 0.000 0.218 191 R C 0.486 176.550 176.300 -0.393 0.000 1.074 191 R CA 0.662 56.642 56.100 -0.199 0.000 0.991 191 R CB 0.020 30.151 30.300 -0.282 0.000 0.883 191 R HN 0.438 nan 8.270 nan 0.000 0.457 192 H N -0.592 118.493 119.070 0.026 0.000 2.474 192 H HA 0.167 4.724 4.556 0.002 0.000 0.250 192 H C 0.682 176.015 175.328 0.008 0.000 1.307 192 H CA -0.264 55.793 56.048 0.016 0.000 1.058 192 H CB 0.625 30.395 29.762 0.014 0.000 1.693 192 H HN 0.026 nan 8.280 nan 0.000 0.552 193 M N -0.038 119.592 119.600 0.051 0.000 2.165 193 M HA 0.207 4.687 4.480 0.001 0.000 0.246 193 M C 0.711 177.032 176.300 0.035 0.000 1.180 193 M CA 1.069 56.390 55.300 0.035 0.000 1.095 193 M CB -0.013 32.594 32.600 0.012 0.000 1.151 193 M HN 0.338 nan 8.290 nan 0.000 0.447 194 M N 0.000 119.612 119.600 0.020 0.000 2.572 194 M HA 0.000 4.481 4.480 0.001 0.000 0.227 194 M CA 0.000 55.312 55.300 0.020 0.000 0.988 194 M CB 0.000 32.611 32.600 0.018 0.000 1.302 194 M HN 0.000 nan 8.290 nan 0.000 0.411