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 1a01_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 4.106 125.344 121.223 0.026 0.000 2.295 2 L HA 0.483 4.823 4.340 0.000 0.000 0.288 2 L C 0.815 177.699 176.870 0.024 0.000 1.079 2 L CA 0.091 54.954 54.840 0.039 0.000 0.830 2 L CB 1.347 43.448 42.059 0.070 0.000 1.200 2 L HN 0.860 nan 8.230 nan 0.000 0.438 3 S N 3.126 118.835 115.700 0.016 0.000 2.596 3 S HA 0.240 4.710 4.470 0.000 0.000 0.260 3 S C -1.767 172.837 174.600 0.007 0.000 1.336 3 S CA -1.056 57.150 58.200 0.009 0.000 0.993 3 S CB 0.799 64.001 63.200 0.004 0.000 0.923 3 S HN 0.372 nan 8.310 nan 0.000 0.567 4 P HA -0.057 nan 4.420 nan 0.000 0.216 4 P C 1.462 178.761 177.300 -0.002 0.000 1.150 4 P CA 1.895 64.996 63.100 0.000 0.000 0.843 4 P CB -0.215 31.485 31.700 -0.001 0.000 0.787 5 A N -0.537 122.282 122.820 -0.002 0.000 1.968 5 A HA -0.176 4.144 4.320 0.000 0.000 0.217 5 A C 1.991 179.573 177.584 -0.004 0.000 1.169 5 A CA 1.669 53.704 52.037 -0.004 0.000 0.638 5 A CB -1.198 17.799 19.000 -0.004 0.000 0.812 5 A HN 0.072 nan 8.150 nan 0.000 0.446 6 D N 0.080 120.481 120.400 0.001 0.000 2.097 6 D HA -0.128 4.512 4.640 0.000 0.000 0.195 6 D C 1.887 178.182 176.300 -0.009 0.000 0.989 6 D CA 1.446 55.450 54.000 0.007 0.000 0.827 6 D CB -0.227 40.588 40.800 0.025 0.000 0.966 6 D HN 0.423 nan 8.370 nan 0.000 0.456 7 K N 0.030 120.424 120.400 -0.009 0.000 2.063 7 K HA -0.076 4.244 4.320 0.000 0.000 0.208 7 K C 2.190 178.764 176.600 -0.042 0.000 1.048 7 K CA 1.292 57.561 56.287 -0.031 0.000 0.928 7 K CB -0.189 32.302 32.500 -0.014 0.000 0.713 7 K HN 0.031 nan 8.250 nan 0.000 0.442 8 T N 1.211 115.752 114.554 -0.023 0.000 2.708 8 T HA -0.109 4.241 4.350 0.000 0.000 0.266 8 T C 1.525 176.216 174.700 -0.014 0.000 1.037 8 T CA 1.395 63.485 62.100 -0.016 0.000 1.146 8 T CB -0.285 68.579 68.868 -0.008 0.000 0.865 8 T HN 0.200 nan 8.240 nan 0.000 0.435 9 N N 0.938 119.631 118.700 -0.013 0.000 2.084 9 N HA -0.068 4.672 4.740 0.000 0.000 0.190 9 N C 2.031 177.539 175.510 -0.004 0.000 1.030 9 N CA 0.842 53.891 53.050 -0.002 0.000 0.849 9 N CB -0.857 37.630 38.487 -0.000 0.000 1.012 9 N HN 0.196 nan 8.380 nan 0.000 0.423 10 V N 1.869 121.747 119.914 -0.060 0.000 2.295 10 V HA -0.219 3.901 4.120 0.000 0.000 0.246 10 V C 2.246 178.293 176.094 -0.079 0.000 1.049 10 V CA 1.560 63.770 62.300 -0.151 0.000 1.024 10 V CB -0.396 31.168 31.823 -0.431 0.000 0.648 10 V HN 0.323 nan 8.190 nan 0.000 0.447 11 K N 0.102 120.459 120.400 -0.071 0.000 2.057 11 K HA -0.156 4.164 4.320 0.000 0.000 0.207 11 K C 2.329 178.962 176.600 0.055 0.000 1.049 11 K CA 1.499 57.785 56.287 -0.003 0.000 0.931 11 K CB -0.452 32.036 32.500 -0.020 0.000 0.714 11 K HN 0.481 nan 8.250 nan 0.000 0.440 12 A N 1.714 124.557 122.820 0.039 0.000 1.865 12 A HA -0.164 4.156 4.320 0.000 0.000 0.217 12 A C 2.427 180.059 177.584 0.080 0.000 1.191 12 A CA 2.052 54.118 52.037 0.050 0.000 0.623 12 A CB -0.854 18.168 19.000 0.037 0.000 0.826 12 A HN 0.345 nan 8.150 nan 0.000 0.444 13 A N -1.694 121.190 122.820 0.107 0.000 1.883 13 A HA -0.216 4.104 4.320 0.000 0.000 0.217 13 A C 2.183 179.870 177.584 0.172 0.000 1.186 13 A CA 1.424 53.551 52.037 0.150 0.000 0.624 13 A CB -1.006 18.113 19.000 0.197 0.000 0.822 13 A HN 0.824 nan 8.150 nan 0.000 0.444 14 W N 0.598 121.896 121.300 -0.003 0.000 2.374 14 W HA -0.133 4.527 4.660 -0.000 0.000 0.288 14 W C 2.162 178.686 176.519 0.009 0.000 1.218 14 W CA 1.278 58.623 57.345 -0.000 0.000 1.245 14 W CB -0.306 29.117 29.460 -0.062 0.000 1.126 14 W HN 0.429 nan 8.180 nan 0.000 0.545 15 G N 0.689 109.545 108.800 0.094 0.000 2.446 15 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 15 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 15 G C 1.621 176.493 174.900 -0.046 0.000 1.168 15 G CA 0.796 45.909 45.100 0.022 0.000 0.771 15 G HN 0.084 nan 8.290 nan 0.000 0.551 16 K N 0.121 120.507 120.400 -0.024 0.000 2.148 16 K HA 0.027 4.348 4.320 0.000 0.000 0.204 16 K C 2.635 179.207 176.600 -0.047 0.000 1.050 16 K CA 0.573 56.853 56.287 -0.011 0.000 0.942 16 K CB -0.354 32.164 32.500 0.031 0.000 0.724 16 K HN 0.261 nan 8.250 nan 0.000 0.446 17 V N 0.601 120.407 119.914 -0.180 0.000 2.255 17 V HA -0.231 3.889 4.120 0.000 0.000 0.247 17 V C 1.801 177.714 176.094 -0.301 0.000 1.051 17 V CA 1.933 64.058 62.300 -0.291 0.000 1.018 17 V CB -1.092 30.283 31.823 -0.747 0.000 0.641 17 V HN 0.668 nan 8.190 nan 0.000 0.445 18 G N -0.039 108.551 108.800 -0.350 0.000 2.622 18 G HA2 -0.362 3.599 3.960 0.000 0.000 0.307 18 G HA3 -0.362 3.599 3.960 0.000 0.000 0.307 18 G C 1.138 175.824 174.900 -0.357 0.000 1.226 18 G CA 0.791 45.730 45.100 -0.269 0.000 0.997 18 G HN 1.194 nan 8.290 nan 0.000 0.551 19 A N -1.113 121.453 122.820 -0.423 0.000 2.121 19 A HA 0.081 4.401 4.320 0.000 0.000 0.218 19 A C 1.802 179.000 177.584 -0.642 0.000 1.154 19 A CA 2.038 53.781 52.037 -0.489 0.000 0.679 19 A CB -0.569 18.157 19.000 -0.457 0.000 0.795 19 A HN 0.750 nan 8.150 nan 0.000 0.458 20 H N -0.511 118.269 119.070 -0.482 0.000 2.556 20 H HA 0.204 4.760 4.556 0.000 0.000 0.268 20 H C 2.295 177.087 175.328 -0.893 0.000 0.996 20 H CA 0.644 56.240 56.048 -0.754 0.000 1.157 20 H CB -0.351 28.655 29.762 -1.261 0.000 1.355 20 H HN 0.555 nan 8.280 nan 0.000 0.597 21 A N 1.226 123.696 122.820 -0.583 0.000 1.903 21 A HA -0.211 4.109 4.320 0.000 0.000 0.219 21 A C 2.819 180.298 177.584 -0.175 0.000 1.191 21 A CA 1.944 53.742 52.037 -0.399 0.000 0.638 21 A CB -1.208 17.637 19.000 -0.258 0.000 0.823 21 A HN 0.481 nan 8.150 nan 0.000 0.451 22 G N -0.894 107.819 108.800 -0.144 0.000 2.402 22 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 22 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 22 G C 1.498 176.375 174.900 -0.039 0.000 1.162 22 G CA 1.072 46.139 45.100 -0.054 0.000 0.777 22 G HN 0.707 nan 8.290 nan 0.000 0.539 23 E N -0.562 119.583 120.200 -0.093 0.000 2.110 23 E HA -0.168 4.182 4.350 0.000 0.000 0.193 23 E C 2.057 178.715 176.600 0.098 0.000 0.988 23 E CA 0.804 57.195 56.400 -0.015 0.000 0.804 23 E CB -0.213 29.467 29.700 -0.033 0.000 0.745 23 E HN 0.474 nan 8.360 nan 0.000 0.458 24 Y N 0.206 120.438 120.300 -0.114 0.000 2.314 24 Y HA 0.050 4.601 4.550 0.000 0.000 0.293 24 Y C 2.524 178.402 175.900 -0.037 0.000 1.129 24 Y CA 0.933 58.952 58.100 -0.135 0.000 1.201 24 Y CB -1.196 37.143 38.460 -0.202 0.000 0.999 24 Y HN 0.165 nan 8.280 nan 0.000 0.541 25 G N -0.289 108.601 108.800 0.149 0.000 2.402 25 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 25 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 25 G C 1.970 176.912 174.900 0.070 0.000 1.162 25 G CA 1.133 46.299 45.100 0.110 0.000 0.777 25 G HN 0.435 nan 8.290 nan 0.000 0.539 26 A N 0.665 123.527 122.820 0.070 0.000 1.902 26 A HA -0.024 4.296 4.320 0.000 0.000 0.217 26 A C 2.150 179.773 177.584 0.064 0.000 1.181 26 A CA 2.021 54.100 52.037 0.070 0.000 0.623 26 A CB -0.470 18.568 19.000 0.064 0.000 0.818 26 A HN 0.483 nan 8.150 nan 0.000 0.443 27 E N -0.088 120.160 120.200 0.080 0.000 2.077 27 E HA -0.130 4.220 4.350 0.000 0.000 0.193 27 E C 2.148 178.761 176.600 0.022 0.000 0.989 27 E CA 1.046 57.491 56.400 0.076 0.000 0.800 27 E CB -0.273 29.489 29.700 0.103 0.000 0.746 27 E HN 0.524 nan 8.360 nan 0.000 0.452 28 A N 1.138 123.966 122.820 0.012 0.000 1.908 28 A HA -0.186 4.134 4.320 0.000 0.000 0.218 28 A C 2.220 179.738 177.584 -0.109 0.000 1.181 28 A CA 1.353 53.372 52.037 -0.030 0.000 0.627 28 A CB -0.736 18.270 19.000 0.010 0.000 0.818 28 A HN 0.326 nan 8.150 nan 0.000 0.445 29 L N -0.993 120.141 121.223 -0.148 0.000 2.017 29 L HA -0.210 4.130 4.340 0.000 0.000 0.208 29 L C 2.698 179.246 176.870 -0.537 0.000 1.073 29 L CA 1.867 56.445 54.840 -0.437 0.000 0.745 29 L CB -0.513 41.397 42.059 -0.248 0.000 0.894 29 L HN 0.624 nan 8.230 nan 0.000 0.432 30 E N 0.394 120.521 120.200 -0.121 0.000 2.085 30 E HA -0.248 4.102 4.350 0.000 0.000 0.194 30 E C 2.341 178.941 176.600 0.000 0.000 0.994 30 E CA 1.172 57.605 56.400 0.055 0.000 0.801 30 E CB 0.099 29.884 29.700 0.142 0.000 0.743 30 E HN 0.360 nan 8.360 nan 0.000 0.453 31 R N -0.039 120.431 120.500 -0.049 0.000 2.081 31 R HA -0.125 4.215 4.340 0.000 0.000 0.235 31 R C 2.575 178.845 176.300 -0.049 0.000 1.131 31 R CA 1.722 57.793 56.100 -0.048 0.000 0.960 31 R CB -0.358 29.911 30.300 -0.053 0.000 0.856 31 R HN 0.345 nan 8.270 nan 0.000 0.436 32 M N 0.120 119.665 119.600 -0.091 0.000 2.086 32 M HA -0.168 4.312 4.480 0.000 0.000 0.261 32 M C 1.449 177.773 176.300 0.041 0.000 1.067 32 M CA 1.820 57.122 55.300 0.002 0.000 1.116 32 M CB -0.039 32.460 32.600 -0.169 0.000 1.348 32 M HN 0.020 nan 8.290 nan 0.000 0.407 33 F N 0.569 120.564 119.950 0.076 0.000 2.171 33 F HA -0.150 4.377 4.527 0.000 0.000 0.300 33 F C 2.090 177.906 175.800 0.027 0.000 1.090 33 F CA 1.108 59.140 58.000 0.053 0.000 1.293 33 F CB -1.086 37.918 39.000 0.007 0.000 1.013 33 F HN 0.155 nan 8.300 nan 0.000 0.486 34 L N -1.362 119.950 121.223 0.149 0.000 2.095 34 L HA -0.129 4.211 4.340 0.000 0.000 0.204 34 L C 2.392 179.218 176.870 -0.073 0.000 1.080 34 L CA 1.174 56.039 54.840 0.041 0.000 0.759 34 L CB -0.795 41.269 42.059 0.009 0.000 0.914 34 L HN 0.018 nan 8.230 nan 0.000 0.439 35 S N -0.716 114.862 115.700 -0.204 0.000 2.414 35 S HA 0.032 4.502 4.470 0.000 0.000 0.227 35 S C 0.274 174.408 174.600 -0.777 0.000 1.022 35 S CA 0.827 58.683 58.200 -0.574 0.000 0.958 35 S CB 0.035 62.710 63.200 -0.875 0.000 0.797 35 S HN 0.170 nan 8.310 nan 0.000 0.493 36 F N 0.688 120.693 119.950 0.091 0.000 2.686 36 F HA 0.408 4.935 4.527 -0.000 0.000 0.365 36 F C -2.364 173.519 175.800 0.139 0.000 1.196 36 F CA -2.561 55.499 58.000 0.100 0.000 1.198 36 F CB 1.056 40.112 39.000 0.094 0.000 1.454 36 F HN -0.070 nan 8.300 nan 0.000 0.539 37 P HA -0.173 nan 4.420 nan 0.000 0.219 37 P C 1.807 179.228 177.300 0.202 0.000 1.146 37 P CA 1.691 64.903 63.100 0.187 0.000 0.808 37 P CB -0.058 31.708 31.700 0.110 0.000 0.779 38 T N -3.720 110.960 114.554 0.210 0.000 2.881 38 T HA -0.160 4.190 4.350 0.000 0.000 0.270 38 T C 1.711 176.554 174.700 0.237 0.000 1.068 38 T CA 1.877 64.082 62.100 0.176 0.000 1.131 38 T CB -1.808 67.150 68.868 0.150 0.000 0.871 38 T HN 0.237 nan 8.240 nan 0.000 0.479 39 T N 0.166 114.929 114.554 0.349 0.000 2.929 39 T HA 0.011 4.362 4.350 0.000 0.000 0.271 39 T C 1.773 176.827 174.700 0.589 0.000 1.085 39 T CA 0.754 63.153 62.100 0.499 0.000 1.125 39 T CB -0.519 68.623 68.868 0.455 0.000 0.874 39 T HN 0.475 nan 8.240 nan 0.000 0.494 40 K N 1.328 121.965 120.400 0.395 0.000 2.362 40 K HA -0.042 4.278 4.320 0.000 0.000 0.200 40 K C 2.527 179.215 176.600 0.147 0.000 1.046 40 K CA 1.452 57.858 56.287 0.198 0.000 0.952 40 K CB -0.408 32.109 32.500 0.028 0.000 0.753 40 K HN 0.691 nan 8.250 nan 0.000 0.466 41 T N -1.919 112.678 114.554 0.070 0.000 3.051 41 T HA -0.139 4.211 4.350 0.000 0.000 0.269 41 T C 1.352 175.892 174.700 -0.267 0.000 1.127 41 T CA 0.830 62.843 62.100 -0.145 0.000 1.107 41 T CB -0.271 68.434 68.868 -0.271 0.000 0.898 41 T HN 0.210 nan 8.240 nan 0.000 0.517 42 Y N -0.074 120.229 120.300 0.005 0.000 2.457 42 Y HA 0.451 5.001 4.550 0.000 0.000 0.263 42 Y C 0.227 175.802 175.900 -0.541 0.000 1.164 42 Y CA -1.033 56.904 58.100 -0.273 0.000 1.274 42 Y CB 0.194 38.412 38.460 -0.402 0.000 1.097 42 Y HN 0.229 nan 8.280 nan 0.000 0.523 43 F N 0.342 120.271 119.950 -0.035 0.000 2.623 43 F HA 0.345 4.872 4.527 0.000 0.000 0.361 43 F C -1.893 173.836 175.800 -0.119 0.000 1.469 43 F CA -2.227 55.613 58.000 -0.266 0.000 1.126 43 F CB 0.697 39.287 39.000 -0.682 0.000 1.221 43 F HN -0.131 nan 8.300 nan 0.000 0.536 44 P HA -0.167 nan 4.420 nan 0.000 0.223 44 P C 1.074 178.495 177.300 0.201 0.000 1.151 44 P CA 1.489 64.671 63.100 0.136 0.000 0.787 44 P CB -0.109 31.637 31.700 0.076 0.000 0.788 45 H N -2.922 116.211 119.070 0.105 0.000 2.539 45 H HA 0.237 4.793 4.556 0.000 0.000 0.269 45 H C -0.102 175.436 175.328 0.350 0.000 0.980 45 H CA -0.661 55.494 56.048 0.179 0.000 1.152 45 H CB -0.783 29.079 29.762 0.167 0.000 1.407 45 H HN 0.005 nan 8.280 nan 0.000 0.564 46 F N 1.696 121.488 119.950 -0.263 0.000 2.470 46 F HA 0.260 4.788 4.527 0.000 0.000 0.329 46 F C 0.321 176.035 175.800 -0.144 0.000 1.072 46 F CA -1.855 56.002 58.000 -0.239 0.000 0.989 46 F CB 1.559 40.392 39.000 -0.279 0.000 1.193 46 F HN -0.037 nan 8.300 nan 0.000 0.481 47 D N 2.823 123.218 120.400 -0.009 0.000 2.339 47 D HA 0.197 4.837 4.640 0.000 0.000 0.241 47 D C 0.200 176.481 176.300 -0.032 0.000 1.183 47 D CA 0.146 54.126 54.000 -0.033 0.000 0.859 47 D CB 0.534 41.296 40.800 -0.064 0.000 1.067 47 D HN 0.491 nan 8.370 nan 0.000 0.484 48 L N 2.788 123.983 121.223 -0.047 0.000 2.685 48 L HA 0.105 4.445 4.340 0.000 0.000 0.233 48 L C 0.937 177.803 176.870 -0.006 0.000 1.173 48 L CA -0.319 54.468 54.840 -0.089 0.000 0.961 48 L CB -0.299 41.594 42.059 -0.276 0.000 1.217 48 L HN 0.286 nan 8.230 nan 0.000 0.478 49 S N -2.045 113.657 115.700 0.005 0.000 2.585 49 S HA 0.080 4.550 4.470 0.000 0.000 0.273 49 S C 0.036 174.671 174.600 0.059 0.000 1.339 49 S CA -0.572 57.651 58.200 0.040 0.000 1.028 49 S CB 0.706 63.921 63.200 0.025 0.000 0.906 49 S HN 0.299 nan 8.310 nan 0.000 0.528 50 H N 0.920 120.006 119.070 0.027 0.000 3.034 50 H HA 0.362 4.918 4.556 0.000 0.000 0.324 50 H C 1.590 176.932 175.328 0.023 0.000 1.015 50 H CA 1.562 57.630 56.048 0.033 0.000 1.429 50 H CB -0.322 29.455 29.762 0.025 0.000 1.429 50 H HN 1.187 nan 8.280 nan 0.000 0.585 51 G N 3.035 111.484 108.800 -0.585 0.000 2.176 51 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 51 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 51 G C 0.510 175.306 174.900 -0.172 0.000 0.979 51 G CA 0.412 45.273 45.100 -0.398 0.000 0.641 51 G HN 0.941 nan 8.290 nan 0.000 0.530 52 S N 0.497 116.129 115.700 -0.114 0.000 2.563 52 S HA 0.484 4.955 4.470 0.000 0.000 0.294 52 S C 1.891 176.441 174.600 -0.082 0.000 1.279 52 S CA 0.752 58.903 58.200 -0.082 0.000 1.069 52 S CB 0.909 64.071 63.200 -0.063 0.000 0.828 52 S HN 1.695 nan 8.310 nan 0.000 0.497 53 A N 4.650 127.415 122.820 -0.092 0.000 2.015 53 A HA -0.091 4.229 4.320 0.000 0.000 0.219 53 A C 2.141 179.658 177.584 -0.111 0.000 1.163 53 A CA 1.468 53.455 52.037 -0.084 0.000 0.646 53 A CB -0.529 18.425 19.000 -0.077 0.000 0.806 53 A HN 0.957 nan 8.150 nan 0.000 0.448 54 Q N -0.604 119.072 119.800 -0.207 0.000 2.079 54 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 54 Q C 2.107 177.981 176.000 -0.210 0.000 0.974 54 Q CA 1.591 57.139 55.803 -0.424 0.000 0.840 54 Q CB -0.290 27.905 28.738 -0.905 0.000 0.898 54 Q HN 0.502 nan 8.270 nan 0.000 0.430 55 V N 1.288 121.185 119.914 -0.029 0.000 2.358 55 V HA -0.245 3.875 4.120 0.000 0.000 0.246 55 V C 2.063 178.255 176.094 0.163 0.000 1.047 55 V CA 1.679 64.099 62.300 0.201 0.000 1.035 55 V CB -0.400 31.536 31.823 0.187 0.000 0.658 55 V HN 0.287 nan 8.190 nan 0.000 0.452 56 K N 0.207 120.645 120.400 0.064 0.000 2.057 56 K HA -0.123 4.197 4.320 0.000 0.000 0.207 56 K C 2.257 178.894 176.600 0.062 0.000 1.049 56 K CA 1.540 57.854 56.287 0.045 0.000 0.931 56 K CB -0.660 31.840 32.500 0.001 0.000 0.714 56 K HN 0.555 nan 8.250 nan 0.000 0.440 57 G N 0.424 109.260 108.800 0.059 0.000 2.421 57 G HA2 -0.296 3.664 3.960 0.000 0.000 0.216 57 G HA3 -0.296 3.664 3.960 0.000 0.000 0.216 57 G C 1.338 176.338 174.900 0.167 0.000 1.171 57 G CA 1.130 46.277 45.100 0.079 0.000 0.775 57 G HN 0.328 nan 8.290 nan 0.000 0.543 58 H N 0.838 120.002 119.070 0.158 0.000 2.353 58 H HA 0.014 4.570 4.556 0.000 0.000 0.300 58 H C 2.707 178.151 175.328 0.193 0.000 1.090 58 H CA 1.757 57.963 56.048 0.265 0.000 1.327 58 H CB -0.611 29.442 29.762 0.485 0.000 1.383 58 H HN 0.233 nan 8.280 nan 0.000 0.508 59 G N 0.840 109.697 108.800 0.095 0.000 2.469 59 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 59 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 59 G C 1.809 176.714 174.900 0.009 0.000 1.150 59 G CA 0.826 45.941 45.100 0.026 0.000 0.763 59 G HN 0.303 nan 8.290 nan 0.000 0.561 60 K N 0.822 121.237 120.400 0.025 0.000 2.057 60 K HA -0.049 4.271 4.320 0.000 0.000 0.207 60 K C 2.497 179.116 176.600 0.031 0.000 1.049 60 K CA 1.111 57.414 56.287 0.027 0.000 0.931 60 K CB -0.261 32.254 32.500 0.025 0.000 0.714 60 K HN 0.271 nan 8.250 nan 0.000 0.440 61 K N 0.271 120.679 120.400 0.013 0.000 2.057 61 K HA -0.087 4.233 4.320 0.000 0.000 0.207 61 K C 2.143 178.744 176.600 0.002 0.000 1.049 61 K CA 1.181 57.482 56.287 0.023 0.000 0.931 61 K CB -0.133 32.401 32.500 0.057 0.000 0.714 61 K HN -0.049 nan 8.250 nan 0.000 0.440 62 V N 1.554 121.416 119.914 -0.087 0.000 2.295 62 V HA -0.259 3.861 4.120 0.000 0.000 0.246 62 V C 2.431 178.570 176.094 0.076 0.000 1.049 62 V CA 2.074 64.355 62.300 -0.033 0.000 1.024 62 V CB -0.695 31.072 31.823 -0.093 0.000 0.648 62 V HN 0.351 nan 8.190 nan 0.000 0.447 63 A N -0.140 122.748 122.820 0.114 0.000 1.902 63 A HA -0.253 4.067 4.320 0.000 0.000 0.217 63 A C 1.982 179.722 177.584 0.259 0.000 1.181 63 A CA 2.050 54.236 52.037 0.247 0.000 0.623 63 A CB -0.659 18.457 19.000 0.194 0.000 0.818 63 A HN 0.539 nan 8.150 nan 0.000 0.443 64 D N 0.093 120.587 120.400 0.156 0.000 2.144 64 D HA -0.053 4.587 4.640 0.000 0.000 0.199 64 D C 2.200 178.577 176.300 0.129 0.000 0.984 64 D CA 1.493 55.578 54.000 0.141 0.000 0.834 64 D CB -0.432 40.425 40.800 0.095 0.000 0.955 64 D HN 0.428 nan 8.370 nan 0.000 0.465 65 A N 0.469 123.350 122.820 0.101 0.000 1.933 65 A HA -0.136 4.184 4.320 0.000 0.000 0.218 65 A C 2.044 179.658 177.584 0.051 0.000 1.175 65 A CA 0.873 52.954 52.037 0.074 0.000 0.628 65 A CB -0.468 18.572 19.000 0.067 0.000 0.814 65 A HN 0.139 nan 8.150 nan 0.000 0.444 66 L N -0.308 120.940 121.223 0.042 0.000 2.109 66 L HA -0.072 4.269 4.340 0.000 0.000 0.207 66 L C 2.631 179.381 176.870 -0.199 0.000 1.086 66 L CA 2.275 57.058 54.840 -0.095 0.000 0.760 66 L CB -1.551 40.416 42.059 -0.152 0.000 0.910 66 L HN 0.365 nan 8.230 nan 0.000 0.437 67 T N -0.631 113.959 114.554 0.061 0.000 2.746 67 T HA -0.187 4.163 4.350 0.000 0.000 0.267 67 T C 1.723 176.478 174.700 0.093 0.000 1.039 67 T CA 1.543 63.747 62.100 0.174 0.000 1.142 67 T CB -0.236 68.875 68.868 0.405 0.000 0.866 67 T HN 0.295 nan 8.240 nan 0.000 0.444 68 N N 1.492 120.265 118.700 0.121 0.000 2.166 68 N HA -0.048 4.693 4.740 0.000 0.000 0.186 68 N C 1.865 177.505 175.510 0.217 0.000 1.019 68 N CA 1.532 54.690 53.050 0.180 0.000 0.856 68 N CB -0.432 38.128 38.487 0.123 0.000 0.993 68 N HN 0.355 nan 8.380 nan 0.000 0.426 69 A N -0.093 122.799 122.820 0.120 0.000 1.898 69 A HA -0.032 4.288 4.320 0.000 0.000 0.216 69 A C 2.418 180.116 177.584 0.190 0.000 1.181 69 A CA 1.520 53.648 52.037 0.152 0.000 0.620 69 A CB -0.838 18.219 19.000 0.095 0.000 0.819 69 A HN 0.177 nan 8.150 nan 0.000 0.442 70 V N -0.105 119.836 119.914 0.045 0.000 2.343 70 V HA -0.235 3.885 4.120 0.000 0.000 0.247 70 V C 3.014 179.070 176.094 -0.064 0.000 1.051 70 V CA 1.857 64.073 62.300 -0.140 0.000 1.036 70 V CB -1.143 30.448 31.823 -0.386 0.000 0.654 70 V HN 0.603 nan 8.190 nan 0.000 0.451 71 A N -1.398 121.400 122.820 -0.037 0.000 2.015 71 A HA -0.173 4.147 4.320 0.000 0.000 0.219 71 A C 1.688 179.038 177.584 -0.389 0.000 1.163 71 A CA 1.330 53.268 52.037 -0.164 0.000 0.646 71 A CB -0.446 18.472 19.000 -0.137 0.000 0.806 71 A HN 0.708 nan 8.150 nan 0.000 0.448 72 H N -1.303 117.781 119.070 0.024 0.000 2.481 72 H HA 0.195 4.751 4.556 0.000 0.000 0.273 72 H C 1.350 176.701 175.328 0.037 0.000 1.145 72 H CA 0.249 56.313 56.048 0.026 0.000 0.964 72 H CB 0.326 30.102 29.762 0.023 0.000 1.722 72 H HN 0.239 nan 8.280 nan 0.000 0.573 73 V N 0.643 120.607 119.914 0.083 0.000 2.546 73 V HA -0.222 3.899 4.120 0.000 0.000 0.254 73 V C 1.446 177.592 176.094 0.086 0.000 1.076 73 V CA 2.055 64.423 62.300 0.112 0.000 1.087 73 V CB 0.048 31.913 31.823 0.071 0.000 0.674 73 V HN 0.425 nan 8.190 nan 0.000 0.470 74 D N -0.697 119.740 120.400 0.061 0.000 2.348 74 D HA 0.017 4.658 4.640 0.000 0.000 0.211 74 D C 0.443 176.776 176.300 0.055 0.000 0.998 74 D CA 0.888 54.917 54.000 0.048 0.000 0.873 74 D CB 0.306 41.123 40.800 0.029 0.000 0.925 74 D HN 0.594 nan 8.370 nan 0.000 0.524 75 D N -0.126 120.324 120.400 0.083 0.000 2.945 75 D HA 0.146 4.786 4.640 0.000 0.000 0.340 75 D C 1.216 177.556 176.300 0.065 0.000 1.240 75 D CA -0.114 53.928 54.000 0.070 0.000 0.749 75 D CB 0.146 40.995 40.800 0.081 0.000 1.217 75 D HN -0.211 nan 8.370 nan 0.000 0.514 76 M N 0.213 119.841 119.600 0.047 0.000 2.117 76 M HA 0.009 4.489 4.480 0.000 0.000 0.262 76 M C -0.835 175.453 176.300 -0.019 0.000 1.065 76 M CA 1.538 56.849 55.300 0.019 0.000 1.114 76 M CB -0.906 31.690 32.600 -0.007 0.000 1.361 76 M HN 0.176 nan 8.290 nan 0.000 0.408 77 P HA -0.147 nan 4.420 nan 0.000 0.215 77 P C 0.820 178.105 177.300 -0.026 0.000 1.153 77 P CA 1.502 64.583 63.100 -0.031 0.000 0.853 77 P CB -0.213 31.471 31.700 -0.026 0.000 0.788 78 N N -0.570 118.117 118.700 -0.022 0.000 2.171 78 N HA -0.079 4.662 4.740 0.000 0.000 0.184 78 N C 1.677 177.148 175.510 -0.065 0.000 1.021 78 N CA 1.209 54.240 53.050 -0.031 0.000 0.854 78 N CB -0.778 37.696 38.487 -0.022 0.000 0.994 78 N HN -0.081 nan 8.380 nan 0.000 0.426 79 A N 0.346 123.109 122.820 -0.096 0.000 1.940 79 A HA -0.033 4.287 4.320 0.000 0.000 0.219 79 A C 1.797 179.323 177.584 -0.097 0.000 1.176 79 A CA 1.032 52.960 52.037 -0.182 0.000 0.631 79 A CB -0.596 18.265 19.000 -0.232 0.000 0.814 79 A HN 0.380 nan 8.150 nan 0.000 0.446 80 L N -0.635 120.555 121.223 -0.054 0.000 2.653 80 L HA 0.100 4.440 4.340 0.000 0.000 0.231 80 L C 2.204 179.070 176.870 -0.007 0.000 1.153 80 L CA 0.304 55.128 54.840 -0.027 0.000 0.933 80 L CB -0.066 41.968 42.059 -0.042 0.000 1.175 80 L HN 0.403 nan 8.230 nan 0.000 0.473 81 S N 1.062 116.757 115.700 -0.009 0.000 2.365 81 S HA -0.265 4.205 4.470 0.000 0.000 0.225 81 S C 2.186 176.807 174.600 0.035 0.000 1.039 81 S CA 1.892 60.098 58.200 0.009 0.000 1.033 81 S CB 0.112 63.314 63.200 0.003 0.000 0.887 81 S HN 0.559 nan 8.310 nan 0.000 0.447 82 A N 0.826 123.667 122.820 0.036 0.000 1.930 82 A HA 0.100 4.420 4.320 0.000 0.000 0.217 82 A C 2.202 179.838 177.584 0.087 0.000 1.175 82 A CA 1.104 53.173 52.037 0.055 0.000 0.627 82 A CB -0.613 18.413 19.000 0.042 0.000 0.815 82 A HN 0.562 nan 8.150 nan 0.000 0.443 83 L N -0.355 120.929 121.223 0.102 0.000 2.156 83 L HA -0.116 4.224 4.340 0.000 0.000 0.208 83 L C 2.705 179.725 176.870 0.249 0.000 1.095 83 L CA 1.318 56.276 54.840 0.196 0.000 0.770 83 L CB -0.282 41.874 42.059 0.162 0.000 0.914 83 L HN 0.374 nan 8.230 nan 0.000 0.439 84 S N -0.357 115.414 115.700 0.119 0.000 2.368 84 S HA -0.169 4.301 4.470 0.000 0.000 0.224 84 S C 1.439 176.086 174.600 0.078 0.000 1.029 84 S CA 1.177 59.429 58.200 0.087 0.000 0.988 84 S CB -0.233 62.981 63.200 0.023 0.000 0.838 84 S HN 0.429 nan 8.310 nan 0.000 0.462 85 D N 1.431 121.879 120.400 0.080 0.000 2.104 85 D HA -0.076 4.564 4.640 0.000 0.000 0.194 85 D C 1.926 178.257 176.300 0.052 0.000 0.994 85 D CA 0.648 54.711 54.000 0.104 0.000 0.830 85 D CB -0.542 40.352 40.800 0.156 0.000 0.959 85 D HN 0.193 nan 8.370 nan 0.000 0.452 86 L N 0.493 121.758 121.223 0.071 0.000 2.012 86 L HA -0.205 4.136 4.340 0.000 0.000 0.210 86 L C 2.049 178.867 176.870 -0.087 0.000 1.073 86 L CA 1.983 56.822 54.840 -0.002 0.000 0.748 86 L CB -0.643 41.408 42.059 -0.013 0.000 0.891 86 L HN 0.073 nan 8.230 nan 0.000 0.431 87 H N -0.890 118.186 119.070 0.010 0.000 2.389 87 H HA 0.061 4.617 4.556 0.000 0.000 0.299 87 H C 2.127 177.322 175.328 -0.222 0.000 1.081 87 H CA 1.394 57.467 56.048 0.042 0.000 1.345 87 H CB -0.402 29.530 29.762 0.283 0.000 1.393 87 H HN 0.497 nan 8.280 nan 0.000 0.520 88 A N 0.391 123.055 122.820 -0.260 0.000 1.897 88 A HA -0.145 4.175 4.320 0.000 0.000 0.215 88 A C 1.498 178.624 177.584 -0.763 0.000 1.181 88 A CA 1.556 53.108 52.037 -0.808 0.000 0.620 88 A CB -0.205 18.369 19.000 -0.710 0.000 0.821 88 A HN 0.467 nan 8.150 nan 0.000 0.443 89 H N -1.786 117.187 119.070 -0.161 0.000 2.582 89 H HA 0.184 4.740 4.556 0.000 0.000 0.269 89 H C 1.734 176.993 175.328 -0.116 0.000 0.962 89 H CA 1.306 57.279 56.048 -0.126 0.000 1.230 89 H CB 0.406 30.127 29.762 -0.070 0.000 1.445 89 H HN 0.619 nan 8.280 nan 0.000 0.528 90 K N 0.600 120.966 120.400 -0.057 0.000 2.354 90 K HA 0.145 4.465 4.320 0.000 0.000 0.210 90 K C 1.855 178.391 176.600 -0.106 0.000 1.184 90 K CA 0.034 56.281 56.287 -0.066 0.000 0.880 90 K CB 0.357 32.822 32.500 -0.058 0.000 1.328 90 K HN -0.041 nan 8.250 nan 0.000 0.466 91 L N 1.174 122.307 121.223 -0.149 0.000 2.027 91 L HA 0.015 4.356 4.340 0.000 0.000 0.206 91 L C 0.478 177.300 176.870 -0.081 0.000 1.074 91 L CA 1.008 55.759 54.840 -0.149 0.000 0.745 91 L CB -0.447 41.454 42.059 -0.264 0.000 0.898 91 L HN 0.280 nan 8.230 nan 0.000 0.433 92 R N -0.368 120.051 120.500 -0.136 0.000 3.264 92 R HA -0.136 4.204 4.340 0.000 0.000 0.251 92 R C -0.651 175.702 176.300 0.089 0.000 0.971 92 R CA -0.205 55.795 56.100 -0.166 0.000 0.658 92 R CB -2.162 28.047 30.300 -0.152 0.000 1.095 92 R HN 0.103 nan 8.270 nan 0.000 0.443 93 V N 1.368 121.363 119.914 0.135 0.000 2.521 93 V HA -0.010 4.110 4.120 0.000 0.000 0.286 93 V C 1.234 177.496 176.094 0.281 0.000 1.034 93 V CA -0.081 62.163 62.300 -0.094 0.000 1.045 93 V CB 1.173 32.800 31.823 -0.328 0.000 0.974 93 V HN 0.235 nan 8.190 nan 0.000 0.480 94 D N 6.612 127.163 120.400 0.251 0.000 2.488 94 D HA 0.021 4.661 4.640 0.000 0.000 0.238 94 D C -1.600 174.842 176.300 0.237 0.000 1.138 94 D CA -1.101 53.066 54.000 0.278 0.000 0.873 94 D CB 1.860 42.813 40.800 0.255 0.000 1.183 94 D HN 0.266 nan 8.370 nan 0.000 0.458 95 P HA -0.151 nan 4.420 nan 0.000 0.219 95 P C 1.532 178.927 177.300 0.158 0.000 1.146 95 P CA 0.309 63.455 63.100 0.078 0.000 0.808 95 P CB 0.261 31.856 31.700 -0.175 0.000 0.779 96 V N -0.031 119.941 119.914 0.096 0.000 2.469 96 V HA -0.313 3.807 4.120 0.000 0.000 0.251 96 V C 1.597 177.715 176.094 0.039 0.000 1.064 96 V CA 2.251 64.581 62.300 0.051 0.000 1.066 96 V CB -1.185 30.661 31.823 0.038 0.000 0.667 96 V HN 0.142 nan 8.190 nan 0.000 0.461 97 N N -0.454 118.275 118.700 0.049 0.000 2.223 97 N HA -0.126 4.615 4.740 0.000 0.000 0.185 97 N C 1.541 176.961 175.510 -0.150 0.000 1.016 97 N CA 1.576 54.582 53.050 -0.074 0.000 0.863 97 N CB -0.330 38.073 38.487 -0.139 0.000 0.983 97 N HN 0.539 nan 8.380 nan 0.000 0.429 98 F N 1.611 121.503 119.950 -0.096 0.000 2.216 98 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 98 F C 2.411 178.157 175.800 -0.090 0.000 1.085 98 F CA 0.941 58.879 58.000 -0.103 0.000 1.326 98 F CB -0.256 38.657 39.000 -0.145 0.000 1.027 98 F HN 0.048 nan 8.300 nan 0.000 0.497 99 K N 1.392 121.831 120.400 0.065 0.000 2.097 99 K HA -0.133 4.187 4.320 0.000 0.000 0.205 99 K C 1.864 178.429 176.600 -0.057 0.000 1.050 99 K CA 1.469 57.755 56.287 -0.002 0.000 0.938 99 K CB -0.605 31.875 32.500 -0.034 0.000 0.718 99 K HN 0.340 nan 8.250 nan 0.000 0.442 100 L N 0.979 122.102 121.223 -0.167 0.000 2.056 100 L HA -0.104 4.237 4.340 0.000 0.000 0.207 100 L C 2.746 179.578 176.870 -0.064 0.000 1.078 100 L CA 0.736 55.385 54.840 -0.318 0.000 0.749 100 L CB -0.519 41.201 42.059 -0.564 0.000 0.901 100 L HN 0.169 nan 8.230 nan 0.000 0.433 101 L N -0.552 120.640 121.223 -0.052 0.000 2.056 101 L HA -0.190 4.150 4.340 0.000 0.000 0.207 101 L C 2.731 179.622 176.870 0.035 0.000 1.078 101 L CA 1.304 56.131 54.840 -0.021 0.000 0.749 101 L CB -0.081 41.931 42.059 -0.078 0.000 0.901 101 L HN 0.259 nan 8.230 nan 0.000 0.433 102 S N -1.076 114.657 115.700 0.055 0.000 2.359 102 S HA -0.299 4.172 4.470 0.000 0.000 0.224 102 S C 1.789 176.466 174.600 0.129 0.000 1.035 102 S CA 1.698 59.952 58.200 0.090 0.000 1.018 102 S CB -0.494 62.757 63.200 0.085 0.000 0.876 102 S HN 0.628 nan 8.310 nan 0.000 0.448 103 H N 0.632 119.735 119.070 0.054 0.000 2.319 103 H HA -0.084 4.472 4.556 0.000 0.000 0.299 103 H C 2.176 177.562 175.328 0.097 0.000 1.092 103 H CA 1.860 57.963 56.048 0.090 0.000 1.302 103 H CB -0.843 28.972 29.762 0.089 0.000 1.373 103 H HN 0.376 nan 8.280 nan 0.000 0.497 104 C N 0.000 119.285 119.300 -0.026 0.000 2.425 104 C HA -0.078 4.382 4.460 0.000 0.000 0.277 104 C C 2.806 177.739 174.990 -0.096 0.000 1.280 104 C CA 0.633 59.597 59.018 -0.091 0.000 1.744 104 C CB -1.156 26.604 27.740 0.033 0.000 1.989 104 C HN 0.540 nan 8.230 nan 0.000 0.491 105 L N 0.438 121.649 121.223 -0.020 0.000 2.056 105 L HA -0.055 4.285 4.340 0.000 0.000 0.207 105 L C 2.359 179.220 176.870 -0.016 0.000 1.078 105 L CA 1.668 56.526 54.840 0.031 0.000 0.749 105 L CB -1.173 40.954 42.059 0.112 0.000 0.901 105 L HN 0.328 nan 8.230 nan 0.000 0.433 106 L N -1.907 119.303 121.223 -0.022 0.000 2.017 106 L HA -0.227 4.113 4.340 0.000 0.000 0.208 106 L C 2.447 179.123 176.870 -0.323 0.000 1.073 106 L CA 0.852 55.653 54.840 -0.064 0.000 0.745 106 L CB -0.680 41.435 42.059 0.094 0.000 0.894 106 L HN 0.061 nan 8.230 nan 0.000 0.432 107 V N -0.443 119.271 119.914 -0.332 0.000 2.287 107 V HA -0.316 3.804 4.120 0.000 0.000 0.248 107 V C 2.563 178.456 176.094 -0.335 0.000 1.053 107 V CA 2.446 64.530 62.300 -0.360 0.000 1.027 107 V CB -0.937 30.675 31.823 -0.351 0.000 0.646 107 V HN 0.502 nan 8.190 nan 0.000 0.447 108 T N 0.294 114.700 114.554 -0.246 0.000 2.746 108 T HA -0.152 4.198 4.350 0.000 0.000 0.267 108 T C 1.873 176.395 174.700 -0.295 0.000 1.039 108 T CA 1.379 63.358 62.100 -0.201 0.000 1.142 108 T CB -0.317 68.478 68.868 -0.122 0.000 0.866 108 T HN 0.148 nan 8.240 nan 0.000 0.444 109 L N 1.263 122.284 121.223 -0.338 0.000 2.017 109 L HA 0.073 4.413 4.340 0.000 0.000 0.208 109 L C 2.862 179.395 176.870 -0.561 0.000 1.073 109 L CA 1.590 56.211 54.840 -0.364 0.000 0.745 109 L CB -1.576 40.383 42.059 -0.166 0.000 0.894 109 L HN 0.251 nan 8.230 nan 0.000 0.432 110 A N -0.576 121.660 122.820 -0.973 0.000 1.892 110 A HA -0.225 4.095 4.320 0.000 0.000 0.218 110 A C 2.423 179.716 177.584 -0.484 0.000 1.188 110 A CA 2.125 53.531 52.037 -1.052 0.000 0.631 110 A CB -0.951 17.428 19.000 -1.034 0.000 0.822 110 A HN 0.412 nan 8.150 nan 0.000 0.447 111 A N -2.294 120.266 122.820 -0.432 0.000 2.067 111 A HA -0.099 4.221 4.320 0.000 0.000 0.219 111 A C 1.928 179.193 177.584 -0.530 0.000 1.158 111 A CA 1.452 53.239 52.037 -0.418 0.000 0.661 111 A CB -0.583 18.167 19.000 -0.417 0.000 0.801 111 A HN 0.709 nan 8.150 nan 0.000 0.452 112 H N -1.837 117.012 119.070 -0.368 0.000 2.855 112 H HA 0.324 4.880 4.556 0.000 0.000 0.259 112 H C -0.052 175.153 175.328 -0.206 0.000 0.972 112 H CA 0.245 56.090 56.048 -0.338 0.000 1.213 112 H CB 0.501 29.867 29.762 -0.661 0.000 1.451 112 H HN 0.256 nan 8.280 nan 0.000 0.484 113 L N 3.498 124.677 121.223 -0.072 0.000 2.679 113 L HA 0.184 4.524 4.340 0.000 0.000 0.238 113 L C -1.644 175.245 176.870 0.033 0.000 1.330 113 L CA -1.243 53.601 54.840 0.007 0.000 0.935 113 L CB 1.283 43.372 42.059 0.050 0.000 1.243 113 L HN -0.031 nan 8.230 nan 0.000 0.484 114 P HA -0.253 nan 4.420 nan 0.000 0.213 114 P C 1.516 178.862 177.300 0.076 0.000 1.170 114 P CA 1.816 64.934 63.100 0.030 0.000 0.902 114 P CB 0.464 32.159 31.700 -0.009 0.000 0.789 115 A N 0.115 122.968 122.820 0.054 0.000 1.908 115 A HA -0.223 4.098 4.320 0.000 0.000 0.218 115 A C 2.149 179.778 177.584 0.074 0.000 1.181 115 A CA 2.195 54.265 52.037 0.054 0.000 0.627 115 A CB -1.286 17.736 19.000 0.037 0.000 0.818 115 A HN 0.158 nan 8.150 nan 0.000 0.445 116 E N -1.333 118.924 120.200 0.096 0.000 2.216 116 E HA 0.035 4.385 4.350 0.000 0.000 0.192 116 E C 0.500 177.193 176.600 0.155 0.000 0.988 116 E CA 0.181 56.647 56.400 0.110 0.000 0.834 116 E CB -0.249 29.521 29.700 0.117 0.000 0.772 116 E HN 0.533 nan 8.360 nan 0.000 0.479 117 F N 2.596 122.554 119.950 0.015 0.000 2.651 117 F HA 0.073 4.600 4.527 0.000 0.000 0.369 117 F C 0.452 176.275 175.800 0.037 0.000 1.187 117 F CA -0.355 57.654 58.000 0.016 0.000 1.335 117 F CB -0.777 38.205 39.000 -0.029 0.000 1.707 117 F HN -0.194 nan 8.300 nan 0.000 0.637 118 T N 0.068 114.561 114.554 -0.102 0.000 2.788 118 T HA 0.245 4.595 4.350 0.000 0.000 0.287 118 T C -1.527 173.055 174.700 -0.197 0.000 1.007 118 T CA -1.582 60.460 62.100 -0.098 0.000 1.005 118 T CB 1.265 70.109 68.868 -0.040 0.000 1.012 118 T HN 0.071 nan 8.240 nan 0.000 0.530 119 P HA -0.031 nan 4.420 nan 0.000 0.216 119 P C 1.622 178.847 177.300 -0.125 0.000 1.150 119 P CA 1.541 64.578 63.100 -0.104 0.000 0.837 119 P CB -0.317 31.348 31.700 -0.058 0.000 0.786 120 A N -0.768 121.997 122.820 -0.092 0.000 1.898 120 A HA -0.130 4.190 4.320 0.000 0.000 0.216 120 A C 2.348 179.889 177.584 -0.072 0.000 1.181 120 A CA 1.647 53.641 52.037 -0.071 0.000 0.620 120 A CB -1.610 17.364 19.000 -0.045 0.000 0.819 120 A HN 0.037 nan 8.150 nan 0.000 0.442 121 V N -0.474 119.384 119.914 -0.093 0.000 2.358 121 V HA -0.268 3.852 4.120 0.000 0.000 0.246 121 V C 2.404 178.437 176.094 -0.101 0.000 1.047 121 V CA 2.164 64.420 62.300 -0.073 0.000 1.035 121 V CB -0.991 30.801 31.823 -0.052 0.000 0.658 121 V HN 0.859 nan 8.190 nan 0.000 0.452 122 H N 0.278 119.070 119.070 -0.464 0.000 2.319 122 H HA -0.216 4.340 4.556 0.000 0.000 0.299 122 H C 2.237 177.477 175.328 -0.147 0.000 1.092 122 H CA 1.568 57.288 56.048 -0.547 0.000 1.302 122 H CB 0.107 29.375 29.762 -0.823 0.000 1.373 122 H HN 0.422 nan 8.280 nan 0.000 0.497 123 A N 0.174 122.947 122.820 -0.078 0.000 1.902 123 A HA -0.156 4.164 4.320 0.000 0.000 0.217 123 A C 2.607 180.202 177.584 0.019 0.000 1.181 123 A CA 1.711 53.703 52.037 -0.074 0.000 0.623 123 A CB -0.715 18.221 19.000 -0.106 0.000 0.818 123 A HN 0.510 nan 8.150 nan 0.000 0.443 124 S N -0.054 115.662 115.700 0.027 0.000 2.368 124 S HA -0.078 4.392 4.470 0.000 0.000 0.225 124 S C 1.813 176.492 174.600 0.130 0.000 1.030 124 S CA 1.385 59.621 58.200 0.059 0.000 0.999 124 S CB -0.443 62.775 63.200 0.031 0.000 0.844 124 S HN 0.497 nan 8.310 nan 0.000 0.459 125 L N 1.102 122.422 121.223 0.163 0.000 2.046 125 L HA -0.155 4.185 4.340 0.000 0.000 0.208 125 L C 2.408 179.448 176.870 0.284 0.000 1.077 125 L CA 1.410 56.407 54.840 0.260 0.000 0.747 125 L CB -0.545 41.697 42.059 0.306 0.000 0.896 125 L HN 0.258 nan 8.230 nan 0.000 0.432 126 D N 0.160 120.701 120.400 0.236 0.000 2.117 126 D HA -0.188 4.452 4.640 0.000 0.000 0.197 126 D C 2.170 178.546 176.300 0.126 0.000 0.987 126 D CA 1.371 55.486 54.000 0.191 0.000 0.829 126 D CB 0.177 41.083 40.800 0.177 0.000 0.961 126 D HN 0.101 nan 8.370 nan 0.000 0.460 127 K N -0.857 119.610 120.400 0.113 0.000 2.057 127 K HA -0.115 4.205 4.320 0.000 0.000 0.207 127 K C 2.076 178.736 176.600 0.100 0.000 1.049 127 K CA 0.945 57.279 56.287 0.078 0.000 0.931 127 K CB -0.347 32.194 32.500 0.068 0.000 0.714 127 K HN 0.192 nan 8.250 nan 0.000 0.440 128 F N 1.961 121.913 119.950 0.004 0.000 2.075 128 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 128 F C 1.721 177.504 175.800 -0.028 0.000 1.113 128 F CA 1.390 59.377 58.000 -0.020 0.000 1.218 128 F CB -0.279 38.706 39.000 -0.026 0.000 0.984 128 F HN -0.120 nan 8.300 nan 0.000 0.472 129 L N 0.071 121.245 121.223 -0.082 0.000 2.131 129 L HA -0.187 4.153 4.340 0.000 0.000 0.210 129 L C 2.777 179.543 176.870 -0.174 0.000 1.092 129 L CA 1.050 55.778 54.840 -0.187 0.000 0.759 129 L CB -1.238 40.839 42.059 0.030 0.000 0.903 129 L HN 0.298 nan 8.230 nan 0.000 0.435 130 A N -0.728 122.033 122.820 -0.099 0.000 1.930 130 A HA -0.163 4.157 4.320 0.000 0.000 0.217 130 A C 2.522 180.008 177.584 -0.163 0.000 1.175 130 A CA 1.934 53.911 52.037 -0.099 0.000 0.627 130 A CB -0.457 18.513 19.000 -0.050 0.000 0.815 130 A HN 0.353 nan 8.150 nan 0.000 0.443 131 S N -0.464 115.121 115.700 -0.193 0.000 2.368 131 S HA -0.108 4.362 4.470 0.000 0.000 0.224 131 S C 1.916 176.345 174.600 -0.285 0.000 1.029 131 S CA 1.362 59.437 58.200 -0.208 0.000 0.988 131 S CB -0.405 62.688 63.200 -0.180 0.000 0.838 131 S HN 0.345 nan 8.310 nan 0.000 0.462 132 V N 1.787 121.449 119.914 -0.420 0.000 2.295 132 V HA -0.169 3.951 4.120 0.000 0.000 0.246 132 V C 2.430 178.340 176.094 -0.307 0.000 1.049 132 V CA 1.924 63.986 62.300 -0.397 0.000 1.024 132 V CB -1.004 30.506 31.823 -0.521 0.000 0.648 132 V HN 0.421 nan 8.190 nan 0.000 0.447 133 S N -0.168 115.364 115.700 -0.280 0.000 2.365 133 S HA -0.246 4.224 4.470 0.000 0.000 0.225 133 S C 2.078 176.386 174.600 -0.486 0.000 1.039 133 S CA 2.112 60.097 58.200 -0.358 0.000 1.033 133 S CB -0.546 62.534 63.200 -0.201 0.000 0.887 133 S HN 0.701 nan 8.310 nan 0.000 0.447 134 T N 2.120 116.473 114.554 -0.336 0.000 2.684 134 T HA -0.081 4.269 4.350 0.000 0.000 0.267 134 T C 1.953 176.479 174.700 -0.290 0.000 1.036 134 T CA 1.383 63.305 62.100 -0.297 0.000 1.148 134 T CB -0.512 68.236 68.868 -0.199 0.000 0.863 134 T HN 0.192 nan 8.240 nan 0.000 0.436 135 V N 1.590 121.353 119.914 -0.252 0.000 2.295 135 V HA -0.114 4.007 4.120 0.000 0.000 0.246 135 V C 2.507 178.463 176.094 -0.230 0.000 1.049 135 V CA 1.452 63.634 62.300 -0.197 0.000 1.024 135 V CB -0.667 31.061 31.823 -0.159 0.000 0.648 135 V HN 0.458 nan 8.190 nan 0.000 0.447 136 L N 0.642 121.668 121.223 -0.327 0.000 2.265 136 L HA -0.127 4.213 4.340 0.000 0.000 0.215 136 L C 2.218 178.846 176.870 -0.405 0.000 1.117 136 L CA 2.010 56.633 54.840 -0.362 0.000 0.782 136 L CB -0.748 41.040 42.059 -0.452 0.000 0.914 136 L HN 0.640 nan 8.230 nan 0.000 0.441 137 T N -5.873 108.332 114.554 -0.582 0.000 3.044 137 T HA 0.034 4.384 4.350 0.000 0.000 0.260 137 T C 1.678 176.146 174.700 -0.387 0.000 1.019 137 T CA 0.385 62.028 62.100 -0.762 0.000 0.921 137 T CB 0.208 68.395 68.868 -1.136 0.000 1.053 137 T HN 0.281 nan 8.240 nan 0.000 0.533 138 S N 1.817 117.388 115.700 -0.215 0.000 2.474 138 S HA 0.025 4.495 4.470 0.000 0.000 0.235 138 S C 1.457 176.046 174.600 -0.018 0.000 0.997 138 S CA 0.358 58.489 58.200 -0.115 0.000 0.949 138 S CB -0.454 62.687 63.200 -0.099 0.000 0.766 138 S HN 0.568 nan 8.310 nan 0.000 0.517 139 K N -0.542 119.887 120.400 0.049 0.000 2.455 139 K HA 0.288 4.609 4.320 0.000 0.000 0.206 139 K C 0.190 176.843 176.600 0.088 0.000 1.027 139 K CA -0.294 56.033 56.287 0.067 0.000 1.113 139 K CB 0.096 32.622 32.500 0.044 0.000 0.850 139 K HN 0.210 nan 8.250 nan 0.000 0.503 140 Y N 1.895 122.127 120.300 -0.114 0.000 2.224 140 Y HA -0.154 4.396 4.550 0.000 0.000 0.289 140 Y C 1.194 177.081 175.900 -0.021 0.000 1.146 140 Y CA 0.963 59.006 58.100 -0.094 0.000 1.182 140 Y CB 0.088 38.505 38.460 -0.073 0.000 0.983 140 Y HN 0.142 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.592 120.500 0.153 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.161 56.100 0.101 0.000 0.921 141 R CB 0.000 30.354 30.300 0.091 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535