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 1a3o_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK THFPHFDLSH 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 0.013 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 3.376 124.614 121.223 0.025 0.000 2.281 2 L HA 0.520 4.867 4.340 0.012 0.000 0.285 2 L C 0.853 177.738 176.870 0.024 0.000 1.074 2 L CA 0.052 54.915 54.840 0.038 0.000 0.817 2 L CB 1.516 43.617 42.059 0.069 0.000 1.168 2 L HN 0.872 nan 8.230 nan 0.000 0.434 3 S N 3.388 119.098 115.700 0.016 0.000 2.634 3 S HA 0.327 4.804 4.470 0.012 0.000 0.261 3 S C -1.822 172.782 174.600 0.006 0.000 1.271 3 S CA -1.090 57.115 58.200 0.008 0.000 0.985 3 S CB 0.940 64.142 63.200 0.003 0.000 0.968 3 S HN 0.390 nan 8.310 nan 0.000 0.568 4 P HA -0.000 nan 4.420 nan 0.000 0.215 4 P C 1.515 178.813 177.300 -0.004 0.000 1.153 4 P CA 1.885 64.985 63.100 -0.001 0.000 0.853 4 P CB -0.311 31.388 31.700 -0.001 0.000 0.788 5 A N -0.172 122.646 122.820 -0.004 0.000 1.930 5 A HA -0.190 4.137 4.320 0.012 0.000 0.217 5 A C 1.995 179.574 177.584 -0.008 0.000 1.175 5 A CA 1.824 53.857 52.037 -0.007 0.000 0.627 5 A CB -1.325 17.670 19.000 -0.007 0.000 0.815 5 A HN 0.079 nan 8.150 nan 0.000 0.443 6 D N 0.049 120.447 120.400 -0.002 0.000 2.117 6 D HA -0.126 4.522 4.640 0.012 0.000 0.197 6 D C 1.878 178.168 176.300 -0.017 0.000 0.987 6 D CA 1.397 55.397 54.000 0.001 0.000 0.829 6 D CB -0.252 40.561 40.800 0.021 0.000 0.961 6 D HN 0.503 nan 8.370 nan 0.000 0.460 7 K N 0.077 120.468 120.400 -0.016 0.000 2.097 7 K HA -0.053 4.275 4.320 0.012 0.000 0.205 7 K C 2.164 178.735 176.600 -0.049 0.000 1.050 7 K CA 1.060 57.322 56.287 -0.041 0.000 0.938 7 K CB -0.110 32.378 32.500 -0.020 0.000 0.718 7 K HN 0.033 nan 8.250 nan 0.000 0.442 8 T N 1.426 115.964 114.554 -0.027 0.000 2.708 8 T HA -0.095 4.262 4.350 0.012 0.000 0.266 8 T C 1.574 176.262 174.700 -0.019 0.000 1.037 8 T CA 1.313 63.401 62.100 -0.020 0.000 1.146 8 T CB -0.235 68.626 68.868 -0.010 0.000 0.865 8 T HN 0.188 nan 8.240 nan 0.000 0.435 9 N N 0.938 119.627 118.700 -0.019 0.000 2.120 9 N HA -0.059 4.688 4.740 0.012 0.000 0.188 9 N C 1.990 177.489 175.510 -0.017 0.000 1.024 9 N CA 0.748 53.792 53.050 -0.010 0.000 0.852 9 N CB -0.786 37.695 38.487 -0.010 0.000 1.003 9 N HN 0.200 nan 8.380 nan 0.000 0.424 10 V N 1.515 121.384 119.914 -0.075 0.000 2.295 10 V HA -0.212 3.915 4.120 0.012 0.000 0.246 10 V C 2.158 178.193 176.094 -0.098 0.000 1.049 10 V CA 1.551 63.748 62.300 -0.171 0.000 1.024 10 V CB -0.390 31.154 31.823 -0.465 0.000 0.648 10 V HN 0.302 nan 8.190 nan 0.000 0.447 11 K N 0.204 120.558 120.400 -0.077 0.000 2.057 11 K HA -0.103 4.225 4.320 0.012 0.000 0.207 11 K C 2.320 178.950 176.600 0.051 0.000 1.049 11 K CA 1.438 57.723 56.287 -0.004 0.000 0.931 11 K CB -0.433 32.056 32.500 -0.018 0.000 0.714 11 K HN 0.475 nan 8.250 nan 0.000 0.440 12 A N 1.494 124.335 122.820 0.035 0.000 1.877 12 A HA -0.127 4.200 4.320 0.012 0.000 0.216 12 A C 2.378 180.008 177.584 0.077 0.000 1.186 12 A CA 1.900 53.965 52.037 0.046 0.000 0.620 12 A CB -0.778 18.242 19.000 0.033 0.000 0.822 12 A HN 0.331 nan 8.150 nan 0.000 0.443 13 A N -1.624 121.257 122.820 0.103 0.000 1.877 13 A HA -0.185 4.142 4.320 0.012 0.000 0.216 13 A C 2.173 179.874 177.584 0.195 0.000 1.186 13 A CA 1.319 53.448 52.037 0.153 0.000 0.620 13 A CB -0.944 18.169 19.000 0.190 0.000 0.822 13 A HN 0.816 nan 8.150 nan 0.000 0.443 14 W N 0.627 121.927 121.300 -0.000 0.000 2.374 14 W HA -0.129 4.537 4.660 0.010 0.000 0.288 14 W C 2.144 178.670 176.519 0.013 0.000 1.218 14 W CA 1.291 58.641 57.345 0.008 0.000 1.245 14 W CB -0.269 29.162 29.460 -0.049 0.000 1.126 14 W HN 0.423 nan 8.180 nan 0.000 0.545 15 G N 0.501 109.360 108.800 0.098 0.000 2.422 15 G HA2 -0.275 3.692 3.960 0.012 0.000 0.218 15 G HA3 -0.275 3.692 3.960 0.012 0.000 0.218 15 G C 1.632 176.511 174.900 -0.034 0.000 1.146 15 G CA 0.716 45.826 45.100 0.017 0.000 0.769 15 G HN 0.017 nan 8.290 nan 0.000 0.547 16 K N 0.320 120.716 120.400 -0.006 0.000 2.103 16 K HA 0.039 4.366 4.320 0.012 0.000 0.204 16 K C 2.676 179.259 176.600 -0.027 0.000 1.052 16 K CA 0.541 56.830 56.287 0.003 0.000 0.945 16 K CB -0.481 32.044 32.500 0.041 0.000 0.722 16 K HN 0.248 nan 8.250 nan 0.000 0.443 17 V N 0.359 120.205 119.914 -0.113 0.000 2.255 17 V HA -0.235 3.893 4.120 0.012 0.000 0.247 17 V C 1.868 177.790 176.094 -0.287 0.000 1.051 17 V CA 1.889 64.051 62.300 -0.229 0.000 1.018 17 V CB -1.122 30.343 31.823 -0.597 0.000 0.641 17 V HN 0.661 nan 8.190 nan 0.000 0.445 18 G N 0.032 108.624 108.800 -0.346 0.000 2.629 18 G HA2 -0.364 3.603 3.960 0.012 0.000 0.313 18 G HA3 -0.364 3.603 3.960 0.012 0.000 0.313 18 G C 1.096 175.793 174.900 -0.339 0.000 1.217 18 G CA 0.783 45.721 45.100 -0.270 0.000 0.994 18 G HN 1.249 nan 8.290 nan 0.000 0.549 19 A N -0.855 121.755 122.820 -0.350 0.000 2.209 19 A HA 0.192 4.520 4.320 0.012 0.000 0.212 19 A C 1.693 178.951 177.584 -0.543 0.000 1.158 19 A CA 1.801 53.596 52.037 -0.403 0.000 0.742 19 A CB -0.464 18.302 19.000 -0.391 0.000 0.790 19 A HN 0.721 nan 8.150 nan 0.000 0.472 20 H N -0.797 117.961 119.070 -0.520 0.000 2.539 20 H HA 0.256 4.820 4.556 0.013 0.000 0.267 20 H C 2.230 176.994 175.328 -0.939 0.000 0.982 20 H CA 0.588 56.160 56.048 -0.793 0.000 1.146 20 H CB -0.092 28.895 29.762 -1.291 0.000 1.382 20 H HN 0.557 nan 8.280 nan 0.000 0.577 21 A N 1.219 123.682 122.820 -0.595 0.000 1.892 21 A HA -0.176 4.151 4.320 0.012 0.000 0.218 21 A C 2.789 180.266 177.584 -0.180 0.000 1.188 21 A CA 1.806 53.567 52.037 -0.461 0.000 0.631 21 A CB -1.199 17.568 19.000 -0.389 0.000 0.822 21 A HN 0.463 nan 8.150 nan 0.000 0.447 22 G N -0.653 108.071 108.800 -0.128 0.000 2.440 22 G HA2 -0.296 3.671 3.960 0.012 0.000 0.218 22 G HA3 -0.296 3.671 3.960 0.012 0.000 0.218 22 G C 1.498 176.384 174.900 -0.024 0.000 1.154 22 G CA 1.188 46.266 45.100 -0.037 0.000 0.767 22 G HN 0.718 nan 8.290 nan 0.000 0.552 23 E N -0.594 119.556 120.200 -0.083 0.000 2.077 23 E HA -0.188 4.169 4.350 0.012 0.000 0.193 23 E C 2.131 178.807 176.600 0.126 0.000 0.989 23 E CA 0.941 57.337 56.400 -0.006 0.000 0.800 23 E CB -0.234 29.440 29.700 -0.043 0.000 0.746 23 E HN 0.489 nan 8.360 nan 0.000 0.452 24 Y N 0.208 120.451 120.300 -0.094 0.000 2.293 24 Y HA 0.038 4.596 4.550 0.014 0.000 0.291 24 Y C 2.525 178.425 175.900 0.001 0.000 1.137 24 Y CA 0.915 58.959 58.100 -0.093 0.000 1.202 24 Y CB -1.241 37.114 38.460 -0.174 0.000 0.990 24 Y HN 0.171 nan 8.280 nan 0.000 0.537 25 G N -0.219 108.690 108.800 0.182 0.000 2.421 25 G HA2 -0.206 3.761 3.960 0.012 0.000 0.216 25 G HA3 -0.206 3.761 3.960 0.012 0.000 0.216 25 G C 1.968 176.910 174.900 0.069 0.000 1.171 25 G CA 1.242 46.419 45.100 0.129 0.000 0.775 25 G HN 0.442 nan 8.290 nan 0.000 0.543 26 A N 0.633 123.495 122.820 0.071 0.000 1.930 26 A HA 0.005 4.333 4.320 0.012 0.000 0.217 26 A C 2.150 179.773 177.584 0.064 0.000 1.175 26 A CA 1.988 54.064 52.037 0.065 0.000 0.627 26 A CB -0.430 18.606 19.000 0.061 0.000 0.815 26 A HN 0.514 nan 8.150 nan 0.000 0.443 27 E N 0.063 120.315 120.200 0.088 0.000 2.077 27 E HA -0.124 4.233 4.350 0.012 0.000 0.193 27 E C 2.082 178.701 176.600 0.032 0.000 0.989 27 E CA 1.119 57.571 56.400 0.087 0.000 0.800 27 E CB -0.285 29.492 29.700 0.128 0.000 0.746 27 E HN 0.511 nan 8.360 nan 0.000 0.452 28 A N 0.986 123.819 122.820 0.022 0.000 1.902 28 A HA -0.138 4.190 4.320 0.012 0.000 0.217 28 A C 2.208 179.727 177.584 -0.109 0.000 1.181 28 A CA 1.204 53.225 52.037 -0.026 0.000 0.623 28 A CB -0.646 18.358 19.000 0.008 0.000 0.818 28 A HN 0.322 nan 8.150 nan 0.000 0.443 29 L N -0.849 120.282 121.223 -0.153 0.000 2.046 29 L HA -0.200 4.147 4.340 0.012 0.000 0.208 29 L C 2.642 179.237 176.870 -0.459 0.000 1.077 29 L CA 1.813 56.397 54.840 -0.427 0.000 0.747 29 L CB -0.479 41.409 42.059 -0.285 0.000 0.896 29 L HN 0.584 nan 8.230 nan 0.000 0.432 30 E N 0.391 120.546 120.200 -0.074 0.000 2.085 30 E HA -0.248 4.109 4.350 0.012 0.000 0.194 30 E C 2.362 178.984 176.600 0.036 0.000 0.994 30 E CA 1.158 57.615 56.400 0.095 0.000 0.801 30 E CB 0.099 29.891 29.700 0.154 0.000 0.743 30 E HN 0.365 nan 8.360 nan 0.000 0.453 31 R N -0.024 120.462 120.500 -0.024 0.000 2.081 31 R HA -0.144 4.203 4.340 0.012 0.000 0.235 31 R C 2.564 178.848 176.300 -0.026 0.000 1.131 31 R CA 1.790 57.872 56.100 -0.030 0.000 0.960 31 R CB -0.350 29.924 30.300 -0.042 0.000 0.856 31 R HN 0.340 nan 8.270 nan 0.000 0.436 32 M N 0.055 119.613 119.600 -0.070 0.000 2.086 32 M HA -0.174 4.313 4.480 0.012 0.000 0.261 32 M C 1.492 177.833 176.300 0.069 0.000 1.067 32 M CA 1.802 57.116 55.300 0.023 0.000 1.116 32 M CB -0.066 32.417 32.600 -0.196 0.000 1.348 32 M HN 0.008 nan 8.290 nan 0.000 0.407 33 F N 0.724 120.722 119.950 0.080 0.000 2.126 33 F HA -0.193 4.342 4.527 0.014 0.000 0.299 33 F C 2.131 177.950 175.800 0.032 0.000 1.096 33 F CA 1.314 59.346 58.000 0.054 0.000 1.255 33 F CB -1.133 37.869 39.000 0.003 0.000 0.997 33 F HN 0.168 nan 8.300 nan 0.000 0.479 34 L N -1.584 119.737 121.223 0.163 0.000 2.131 34 L HA -0.120 4.227 4.340 0.012 0.000 0.206 34 L C 2.395 179.233 176.870 -0.054 0.000 1.087 34 L CA 1.011 55.886 54.840 0.058 0.000 0.767 34 L CB -0.694 41.380 42.059 0.026 0.000 0.917 34 L HN 0.021 nan 8.230 nan 0.000 0.441 35 S N -0.737 114.860 115.700 -0.171 0.000 2.395 35 S HA 0.043 4.520 4.470 0.012 0.000 0.225 35 S C 0.275 174.446 174.600 -0.714 0.000 1.027 35 S CA 0.817 58.703 58.200 -0.524 0.000 0.965 35 S CB 0.058 62.733 63.200 -0.875 0.000 0.812 35 S HN 0.166 nan 8.310 nan 0.000 0.482 36 F N 0.569 120.570 119.950 0.084 0.000 2.564 36 F HA 0.411 4.942 4.527 0.007 0.000 0.361 36 F C -2.349 173.527 175.800 0.126 0.000 1.161 36 F CA -2.383 55.671 58.000 0.089 0.000 1.198 36 F CB 1.177 40.224 39.000 0.080 0.000 1.424 36 F HN -0.069 nan 8.300 nan 0.000 0.517 37 P HA -0.158 nan 4.420 nan 0.000 0.219 37 P C 1.747 179.163 177.300 0.194 0.000 1.146 37 P CA 1.625 64.834 63.100 0.181 0.000 0.808 37 P CB 0.029 31.793 31.700 0.106 0.000 0.779 38 T N -4.249 110.424 114.554 0.199 0.000 2.962 38 T HA -0.138 4.219 4.350 0.012 0.000 0.270 38 T C 1.680 176.511 174.700 0.219 0.000 1.088 38 T CA 1.712 63.911 62.100 0.164 0.000 1.127 38 T CB -1.695 67.259 68.868 0.143 0.000 0.883 38 T HN 0.207 nan 8.240 nan 0.000 0.493 39 T N -0.042 114.702 114.554 0.318 0.000 3.007 39 T HA 0.057 4.414 4.350 0.012 0.000 0.270 39 T C 1.723 176.758 174.700 0.558 0.000 1.107 39 T CA 0.544 62.912 62.100 0.446 0.000 1.118 39 T CB -0.474 68.642 68.868 0.413 0.000 0.889 39 T HN 0.443 nan 8.240 nan 0.000 0.506 40 K N 1.284 121.909 120.400 0.376 0.000 2.365 40 K HA -0.026 4.301 4.320 0.012 0.000 0.199 40 K C 2.534 179.204 176.600 0.117 0.000 1.045 40 K CA 1.375 57.770 56.287 0.180 0.000 0.962 40 K CB -0.344 32.170 32.500 0.023 0.000 0.759 40 K HN 0.680 nan 8.250 nan 0.000 0.469 41 T N -1.331 113.246 114.554 0.037 0.000 2.929 41 T HA -0.137 4.220 4.350 0.012 0.000 0.271 41 T C 1.436 175.965 174.700 -0.285 0.000 1.085 41 T CA 0.948 62.960 62.100 -0.145 0.000 1.125 41 T CB -0.253 68.462 68.868 -0.255 0.000 0.874 41 T HN 0.261 nan 8.240 nan 0.000 0.494 42 H N -0.391 118.698 119.070 0.032 0.000 2.539 42 H HA 0.253 4.816 4.556 0.012 0.000 0.267 42 H C -0.304 174.727 175.328 -0.494 0.000 0.982 42 H CA 0.159 56.072 56.048 -0.225 0.000 1.146 42 H CB 0.051 29.622 29.762 -0.319 0.000 1.382 42 H HN 0.486 nan 8.280 nan 0.000 0.577 43 F N 1.184 121.096 119.950 -0.064 0.000 2.597 43 F HA 0.254 4.788 4.527 0.012 0.000 0.336 43 F C -1.709 174.000 175.800 -0.152 0.000 1.432 43 F CA -1.835 55.990 58.000 -0.290 0.000 1.120 43 F CB 1.248 39.836 39.000 -0.685 0.000 1.253 43 F HN -0.036 nan 8.300 nan 0.000 0.546 44 P HA -0.155 nan 4.420 nan 0.000 0.229 44 P C 1.078 178.502 177.300 0.206 0.000 1.160 44 P CA 1.408 64.590 63.100 0.136 0.000 0.777 44 P CB -0.077 31.672 31.700 0.081 0.000 0.814 45 H N -2.666 116.460 119.070 0.092 0.000 2.539 45 H HA 0.204 4.767 4.556 0.012 0.000 0.267 45 H C 0.022 175.553 175.328 0.339 0.000 0.982 45 H CA -0.580 55.568 56.048 0.167 0.000 1.146 45 H CB -0.868 28.989 29.762 0.159 0.000 1.382 45 H HN 0.014 nan 8.280 nan 0.000 0.577 46 F N 1.969 121.758 119.950 -0.268 0.000 2.425 46 F HA 0.241 4.775 4.527 0.012 0.000 0.331 46 F C 0.506 176.219 175.800 -0.144 0.000 1.085 46 F CA -1.945 55.917 58.000 -0.230 0.000 1.028 46 F CB 1.380 40.215 39.000 -0.274 0.000 1.177 46 F HN -0.024 nan 8.300 nan 0.000 0.487 47 D N 3.041 123.434 120.400 -0.012 0.000 2.325 47 D HA 0.179 4.826 4.640 0.012 0.000 0.251 47 D C 0.212 176.493 176.300 -0.032 0.000 1.196 47 D CA 0.125 54.105 54.000 -0.032 0.000 0.866 47 D CB 0.666 41.429 40.800 -0.061 0.000 1.101 47 D HN 0.518 nan 8.370 nan 0.000 0.476 48 L N 2.825 124.022 121.223 -0.044 0.000 2.700 48 L HA 0.097 4.444 4.340 0.012 0.000 0.234 48 L C 1.124 177.996 176.870 0.004 0.000 1.156 48 L CA -0.356 54.438 54.840 -0.076 0.000 0.946 48 L CB -0.181 41.705 42.059 -0.288 0.000 1.216 48 L HN 0.299 nan 8.230 nan 0.000 0.493 49 S N -1.806 113.900 115.700 0.011 0.000 2.589 49 S HA 0.012 4.489 4.470 0.012 0.000 0.265 49 S C 0.108 174.756 174.600 0.079 0.000 1.342 49 S CA -0.452 57.777 58.200 0.049 0.000 1.005 49 S CB 0.457 63.678 63.200 0.035 0.000 0.909 49 S HN 0.320 nan 8.310 nan 0.000 0.555 50 H N 0.522 119.608 119.070 0.026 0.000 3.034 50 H HA 0.383 4.946 4.556 0.012 0.000 0.324 50 H C 1.583 176.925 175.328 0.024 0.000 1.015 50 H CA 1.542 57.610 56.048 0.032 0.000 1.429 50 H CB -0.258 29.518 29.762 0.025 0.000 1.429 50 H HN 1.198 nan 8.280 nan 0.000 0.585 51 G N 3.109 111.579 108.800 -0.549 0.000 2.179 51 G HA2 -0.321 3.646 3.960 0.012 0.000 0.260 51 G HA3 -0.321 3.646 3.960 0.012 0.000 0.260 51 G C 0.487 175.290 174.900 -0.162 0.000 0.977 51 G CA 0.414 45.286 45.100 -0.380 0.000 0.641 51 G HN 0.917 nan 8.290 nan 0.000 0.533 52 S N 0.244 115.881 115.700 -0.105 0.000 2.552 52 S HA 0.502 4.979 4.470 0.012 0.000 0.289 52 S C 1.873 176.418 174.600 -0.091 0.000 1.304 52 S CA 0.739 58.889 58.200 -0.084 0.000 1.063 52 S CB 0.968 64.126 63.200 -0.070 0.000 0.848 52 S HN 1.681 nan 8.310 nan 0.000 0.499 53 A N 4.276 127.036 122.820 -0.100 0.000 2.015 53 A HA -0.053 4.274 4.320 0.012 0.000 0.219 53 A C 2.135 179.640 177.584 -0.132 0.000 1.163 53 A CA 1.326 53.307 52.037 -0.092 0.000 0.646 53 A CB -0.509 18.442 19.000 -0.081 0.000 0.806 53 A HN 0.951 nan 8.150 nan 0.000 0.448 54 Q N -0.591 119.060 119.800 -0.249 0.000 2.046 54 Q HA -0.099 4.248 4.340 0.012 0.000 0.200 54 Q C 2.090 177.938 176.000 -0.253 0.000 0.975 54 Q CA 1.644 57.140 55.803 -0.511 0.000 0.836 54 Q CB -0.260 27.818 28.738 -1.099 0.000 0.896 54 Q HN 0.488 nan 8.270 nan 0.000 0.428 55 V N 1.219 121.101 119.914 -0.052 0.000 2.427 55 V HA -0.252 3.875 4.120 0.012 0.000 0.248 55 V C 1.951 178.140 176.094 0.158 0.000 1.051 55 V CA 1.723 64.145 62.300 0.204 0.000 1.048 55 V CB -0.385 31.556 31.823 0.197 0.000 0.666 55 V HN 0.285 nan 8.190 nan 0.000 0.456 56 K N 0.318 120.752 120.400 0.057 0.000 2.057 56 K HA -0.080 4.247 4.320 0.012 0.000 0.206 56 K C 2.262 178.904 176.600 0.069 0.000 1.050 56 K CA 1.427 57.740 56.287 0.043 0.000 0.935 56 K CB -0.594 31.904 32.500 -0.003 0.000 0.715 56 K HN 0.545 nan 8.250 nan 0.000 0.439 57 G N 0.223 109.066 108.800 0.071 0.000 2.402 57 G HA2 -0.273 3.694 3.960 0.012 0.000 0.216 57 G HA3 -0.273 3.694 3.960 0.012 0.000 0.216 57 G C 1.307 176.330 174.900 0.205 0.000 1.162 57 G CA 0.747 45.906 45.100 0.097 0.000 0.777 57 G HN 0.400 nan 8.290 nan 0.000 0.539 58 H N 0.656 119.831 119.070 0.174 0.000 2.395 58 H HA -0.035 4.528 4.556 0.012 0.000 0.299 58 H C 2.761 178.209 175.328 0.200 0.000 1.070 58 H CA 0.923 57.133 56.048 0.270 0.000 1.356 58 H CB -0.149 29.895 29.762 0.469 0.000 1.401 58 H HN 0.337 nan 8.280 nan 0.000 0.524 59 G N 0.939 109.803 108.800 0.106 0.000 2.442 59 G HA2 -0.318 3.649 3.960 0.012 0.000 0.219 59 G HA3 -0.318 3.649 3.960 0.012 0.000 0.219 59 G C 1.771 176.687 174.900 0.027 0.000 1.141 59 G CA 0.856 45.963 45.100 0.012 0.000 0.763 59 G HN 0.368 nan 8.290 nan 0.000 0.554 60 K N 0.547 120.981 120.400 0.056 0.000 2.057 60 K HA -0.043 4.284 4.320 0.012 0.000 0.207 60 K C 2.445 179.089 176.600 0.074 0.000 1.049 60 K CA 1.272 57.594 56.287 0.059 0.000 0.931 60 K CB -0.154 32.377 32.500 0.052 0.000 0.714 60 K HN 0.194 nan 8.250 nan 0.000 0.440 61 K N 0.231 120.681 120.400 0.083 0.000 2.026 61 K HA -0.110 4.217 4.320 0.012 0.000 0.208 61 K C 2.067 178.709 176.600 0.070 0.000 1.048 61 K CA 1.532 57.880 56.287 0.102 0.000 0.929 61 K CB -0.176 32.431 32.500 0.179 0.000 0.713 61 K HN 0.006 nan 8.250 nan 0.000 0.439 62 V N 1.568 121.468 119.914 -0.023 0.000 2.287 62 V HA -0.283 3.844 4.120 0.012 0.000 0.248 62 V C 2.422 178.567 176.094 0.085 0.000 1.053 62 V CA 2.121 64.413 62.300 -0.012 0.000 1.027 62 V CB -0.715 31.037 31.823 -0.119 0.000 0.646 62 V HN 0.373 nan 8.190 nan 0.000 0.447 63 A N -0.154 122.751 122.820 0.142 0.000 1.902 63 A HA -0.244 4.083 4.320 0.012 0.000 0.217 63 A C 1.974 179.740 177.584 0.304 0.000 1.181 63 A CA 1.991 54.209 52.037 0.302 0.000 0.623 63 A CB -0.654 18.505 19.000 0.264 0.000 0.818 63 A HN 0.543 nan 8.150 nan 0.000 0.443 64 D N 0.193 120.709 120.400 0.193 0.000 2.144 64 D HA -0.065 4.582 4.640 0.012 0.000 0.199 64 D C 2.175 178.566 176.300 0.152 0.000 0.984 64 D CA 1.502 55.605 54.000 0.172 0.000 0.834 64 D CB -0.428 40.445 40.800 0.122 0.000 0.955 64 D HN 0.438 nan 8.370 nan 0.000 0.465 65 A N 0.515 123.405 122.820 0.116 0.000 1.898 65 A HA -0.127 4.200 4.320 0.012 0.000 0.216 65 A C 2.047 179.658 177.584 0.046 0.000 1.181 65 A CA 0.836 52.920 52.037 0.079 0.000 0.620 65 A CB -0.491 18.550 19.000 0.068 0.000 0.819 65 A HN 0.130 nan 8.150 nan 0.000 0.442 66 L N -0.142 121.095 121.223 0.024 0.000 2.093 66 L HA -0.091 4.256 4.340 0.012 0.000 0.208 66 L C 2.656 179.409 176.870 -0.195 0.000 1.085 66 L CA 2.305 57.063 54.840 -0.137 0.000 0.755 66 L CB -1.673 40.199 42.059 -0.312 0.000 0.904 66 L HN 0.371 nan 8.230 nan 0.000 0.435 67 T N -0.530 114.068 114.554 0.073 0.000 2.684 67 T HA -0.208 4.150 4.350 0.012 0.000 0.267 67 T C 1.741 176.523 174.700 0.137 0.000 1.036 67 T CA 1.627 63.870 62.100 0.238 0.000 1.148 67 T CB -0.258 68.879 68.868 0.448 0.000 0.863 67 T HN 0.289 nan 8.240 nan 0.000 0.436 68 N N 1.440 120.231 118.700 0.152 0.000 2.104 68 N HA -0.073 4.674 4.740 0.012 0.000 0.190 68 N C 1.882 177.547 175.510 0.258 0.000 1.024 68 N CA 1.650 54.825 53.050 0.209 0.000 0.853 68 N CB -0.486 38.083 38.487 0.136 0.000 1.008 68 N HN 0.369 nan 8.380 nan 0.000 0.424 69 A N -0.140 122.764 122.820 0.140 0.000 1.898 69 A HA -0.044 4.283 4.320 0.012 0.000 0.216 69 A C 2.450 180.154 177.584 0.201 0.000 1.181 69 A CA 1.544 53.679 52.037 0.163 0.000 0.620 69 A CB -0.844 18.220 19.000 0.107 0.000 0.819 69 A HN 0.183 nan 8.150 nan 0.000 0.442 70 V N -0.175 119.783 119.914 0.073 0.000 2.343 70 V HA -0.230 3.897 4.120 0.012 0.000 0.247 70 V C 2.995 179.075 176.094 -0.023 0.000 1.051 70 V CA 1.866 64.111 62.300 -0.092 0.000 1.036 70 V CB -1.081 30.577 31.823 -0.275 0.000 0.654 70 V HN 0.602 nan 8.190 nan 0.000 0.451 71 A N -0.930 121.897 122.820 0.011 0.000 2.067 71 A HA -0.159 4.168 4.320 0.012 0.000 0.219 71 A C 1.429 178.848 177.584 -0.275 0.000 1.158 71 A CA 1.461 53.432 52.037 -0.110 0.000 0.661 71 A CB -0.504 18.429 19.000 -0.111 0.000 0.801 71 A HN 0.757 nan 8.150 nan 0.000 0.452 72 H N -2.262 116.827 119.070 0.031 0.000 2.562 72 H HA 0.297 4.860 4.556 0.011 0.000 0.249 72 H C 0.970 176.321 175.328 0.038 0.000 1.195 72 H CA -0.009 56.056 56.048 0.030 0.000 0.938 72 H CB 0.422 30.201 29.762 0.028 0.000 1.891 72 H HN 0.099 nan 8.280 nan 0.000 0.595 73 V N 0.339 120.319 119.914 0.109 0.000 2.688 73 V HA -0.217 3.911 4.120 0.012 0.000 0.256 73 V C 0.904 177.050 176.094 0.086 0.000 1.084 73 V CA 2.088 64.456 62.300 0.112 0.000 1.103 73 V CB 0.038 31.897 31.823 0.060 0.000 0.688 73 V HN 0.549 nan 8.190 nan 0.000 0.480 74 D N -0.599 119.841 120.400 0.067 0.000 2.340 74 D HA 0.072 4.719 4.640 0.012 0.000 0.220 74 D C 0.472 176.806 176.300 0.057 0.000 1.039 74 D CA 0.526 54.556 54.000 0.051 0.000 0.866 74 D CB 0.366 41.187 40.800 0.035 0.000 0.913 74 D HN 0.523 nan 8.370 nan 0.000 0.523 75 D N -0.357 120.093 120.400 0.082 0.000 3.078 75 D HA 0.161 4.809 4.640 0.012 0.000 0.363 75 D C 1.353 177.685 176.300 0.053 0.000 1.391 75 D CA -0.098 53.943 54.000 0.067 0.000 0.754 75 D CB 0.120 40.976 40.800 0.092 0.000 1.238 75 D HN -0.188 nan 8.370 nan 0.000 0.500 76 M N 0.038 119.664 119.600 0.043 0.000 2.117 76 M HA -0.016 4.471 4.480 0.012 0.000 0.262 76 M C -0.823 175.462 176.300 -0.026 0.000 1.065 76 M CA 1.593 56.901 55.300 0.014 0.000 1.114 76 M CB -0.994 31.608 32.600 0.003 0.000 1.361 76 M HN 0.094 nan 8.290 nan 0.000 0.408 77 P HA -0.157 nan 4.420 nan 0.000 0.216 77 P C 0.855 178.134 177.300 -0.035 0.000 1.153 77 P CA 1.506 64.583 63.100 -0.038 0.000 0.858 77 P CB -0.223 31.459 31.700 -0.030 0.000 0.789 78 N N -0.560 118.121 118.700 -0.031 0.000 2.216 78 N HA -0.089 4.659 4.740 0.012 0.000 0.183 78 N C 1.648 177.112 175.510 -0.077 0.000 1.017 78 N CA 1.248 54.274 53.050 -0.040 0.000 0.861 78 N CB -0.783 37.686 38.487 -0.030 0.000 0.986 78 N HN -0.077 nan 8.380 nan 0.000 0.428 79 A N 0.303 123.049 122.820 -0.122 0.000 1.940 79 A HA -0.033 4.294 4.320 0.012 0.000 0.219 79 A C 1.861 179.382 177.584 -0.105 0.000 1.176 79 A CA 1.043 52.957 52.037 -0.205 0.000 0.631 79 A CB -0.607 18.225 19.000 -0.279 0.000 0.814 79 A HN 0.380 nan 8.150 nan 0.000 0.446 80 L N -0.583 120.600 121.223 -0.065 0.000 2.628 80 L HA 0.088 4.435 4.340 0.012 0.000 0.229 80 L C 2.288 179.149 176.870 -0.015 0.000 1.137 80 L CA 0.446 55.265 54.840 -0.036 0.000 0.909 80 L CB -0.019 42.007 42.059 -0.055 0.000 1.137 80 L HN 0.429 nan 8.230 nan 0.000 0.470 81 S N 0.939 116.629 115.700 -0.017 0.000 2.370 81 S HA -0.234 4.243 4.470 0.012 0.000 0.226 81 S C 2.191 176.810 174.600 0.031 0.000 1.033 81 S CA 1.673 59.875 58.200 0.004 0.000 1.011 81 S CB 0.106 63.308 63.200 0.002 0.000 0.852 81 S HN 0.524 nan 8.310 nan 0.000 0.457 82 A N 0.926 123.766 122.820 0.034 0.000 1.969 82 A HA 0.119 4.446 4.320 0.012 0.000 0.218 82 A C 2.181 179.817 177.584 0.088 0.000 1.169 82 A CA 1.146 53.216 52.037 0.055 0.000 0.635 82 A CB -0.589 18.439 19.000 0.047 0.000 0.810 82 A HN 0.578 nan 8.150 nan 0.000 0.445 83 L N -0.599 120.685 121.223 0.101 0.000 2.156 83 L HA -0.100 4.247 4.340 0.012 0.000 0.208 83 L C 2.741 179.753 176.870 0.237 0.000 1.095 83 L CA 1.154 56.114 54.840 0.200 0.000 0.770 83 L CB -0.318 41.848 42.059 0.178 0.000 0.914 83 L HN 0.319 nan 8.230 nan 0.000 0.439 84 S N -0.241 115.519 115.700 0.100 0.000 2.368 84 S HA -0.180 4.297 4.470 0.012 0.000 0.225 84 S C 1.467 176.094 174.600 0.045 0.000 1.030 84 S CA 1.310 59.548 58.200 0.064 0.000 0.999 84 S CB -0.239 62.963 63.200 0.002 0.000 0.844 84 S HN 0.427 nan 8.310 nan 0.000 0.459 85 D N 1.281 121.709 120.400 0.047 0.000 2.097 85 D HA -0.054 4.593 4.640 0.012 0.000 0.195 85 D C 1.922 178.218 176.300 -0.007 0.000 0.989 85 D CA 0.590 54.614 54.000 0.039 0.000 0.827 85 D CB -0.520 40.367 40.800 0.145 0.000 0.966 85 D HN 0.209 nan 8.370 nan 0.000 0.456 86 L N 0.401 121.656 121.223 0.054 0.000 2.042 86 L HA -0.192 4.155 4.340 0.012 0.000 0.210 86 L C 1.973 178.780 176.870 -0.105 0.000 1.076 86 L CA 1.969 56.801 54.840 -0.013 0.000 0.749 86 L CB -0.566 41.486 42.059 -0.012 0.000 0.893 86 L HN 0.063 nan 8.230 nan 0.000 0.432 87 H N -0.893 118.176 119.070 -0.001 0.000 2.363 87 H HA 0.096 4.660 4.556 0.013 0.000 0.301 87 H C 2.161 177.348 175.328 -0.235 0.000 1.074 87 H CA 1.376 57.450 56.048 0.044 0.000 1.354 87 H CB -0.357 29.591 29.762 0.311 0.000 1.397 87 H HN 0.486 nan 8.280 nan 0.000 0.516 88 A N 0.298 122.936 122.820 -0.303 0.000 1.898 88 A HA -0.159 4.169 4.320 0.012 0.000 0.216 88 A C 1.353 178.501 177.584 -0.727 0.000 1.181 88 A CA 1.689 53.198 52.037 -0.881 0.000 0.620 88 A CB -0.172 18.334 19.000 -0.823 0.000 0.819 88 A HN 0.465 nan 8.150 nan 0.000 0.442 89 H N -2.342 116.620 119.070 -0.180 0.000 2.740 89 H HA 0.207 4.771 4.556 0.013 0.000 0.265 89 H C 1.664 176.922 175.328 -0.116 0.000 0.978 89 H CA 1.003 56.970 56.048 -0.135 0.000 1.198 89 H CB 0.540 30.255 29.762 -0.079 0.000 1.467 89 H HN 0.444 nan 8.280 nan 0.000 0.511 90 K N 1.079 121.454 120.400 -0.042 0.000 2.431 90 K HA 0.137 4.464 4.320 0.012 0.000 0.213 90 K C 1.885 178.419 176.600 -0.109 0.000 1.258 90 K CA 0.067 56.316 56.287 -0.063 0.000 0.845 90 K CB 0.041 32.505 32.500 -0.059 0.000 1.498 90 K HN 0.105 nan 8.250 nan 0.000 0.451 91 L N 1.148 122.276 121.223 -0.159 0.000 2.056 91 L HA 0.072 4.419 4.340 0.012 0.000 0.207 91 L C 0.708 177.524 176.870 -0.090 0.000 1.078 91 L CA 0.813 55.556 54.840 -0.161 0.000 0.749 91 L CB -0.350 41.549 42.059 -0.268 0.000 0.901 91 L HN 0.281 nan 8.230 nan 0.000 0.433 92 R N -0.253 120.177 120.500 -0.117 0.000 3.333 92 R HA -0.140 4.207 4.340 0.012 0.000 0.256 92 R C -0.582 175.767 176.300 0.081 0.000 1.010 92 R CA -0.176 55.859 56.100 -0.108 0.000 0.680 92 R CB -2.036 28.205 30.300 -0.098 0.000 1.102 92 R HN 0.101 nan 8.270 nan 0.000 0.440 93 V N 1.287 121.275 119.914 0.123 0.000 2.529 93 V HA -0.027 4.100 4.120 0.012 0.000 0.292 93 V C 1.274 177.520 176.094 0.253 0.000 1.028 93 V CA 0.051 62.319 62.300 -0.054 0.000 1.074 93 V CB 1.080 32.770 31.823 -0.221 0.000 0.958 93 V HN 0.224 nan 8.190 nan 0.000 0.481 94 D N 6.397 126.925 120.400 0.214 0.000 2.488 94 D HA 0.015 4.662 4.640 0.012 0.000 0.238 94 D C -1.580 174.861 176.300 0.235 0.000 1.138 94 D CA -1.079 53.070 54.000 0.249 0.000 0.873 94 D CB 1.805 42.720 40.800 0.191 0.000 1.183 94 D HN 0.271 nan 8.370 nan 0.000 0.458 95 P HA -0.158 nan 4.420 nan 0.000 0.217 95 P C 1.498 178.891 177.300 0.156 0.000 1.148 95 P CA 0.356 63.499 63.100 0.073 0.000 0.828 95 P CB 0.240 31.824 31.700 -0.193 0.000 0.783 96 V N 0.071 120.034 119.914 0.081 0.000 2.568 96 V HA -0.239 3.888 4.120 0.012 0.000 0.253 96 V C 1.790 177.893 176.094 0.015 0.000 1.072 96 V CA 1.912 64.233 62.300 0.035 0.000 1.084 96 V CB -0.985 30.850 31.823 0.020 0.000 0.676 96 V HN 0.164 nan 8.190 nan 0.000 0.469 97 N N -0.390 118.322 118.700 0.020 0.000 2.331 97 N HA -0.090 4.657 4.740 0.012 0.000 0.180 97 N C 1.603 177.014 175.510 -0.165 0.000 1.019 97 N CA 1.403 54.394 53.050 -0.099 0.000 0.881 97 N CB -0.300 38.094 38.487 -0.155 0.000 0.972 97 N HN 0.541 nan 8.380 nan 0.000 0.435 98 F N 2.298 122.187 119.950 -0.103 0.000 2.216 98 F HA -0.122 4.411 4.527 0.010 0.000 0.300 98 F C 2.441 178.176 175.800 -0.109 0.000 1.085 98 F CA 0.958 58.890 58.000 -0.114 0.000 1.326 98 F CB -0.244 38.661 39.000 -0.158 0.000 1.027 98 F HN 0.113 nan 8.300 nan 0.000 0.497 99 K N 0.985 121.413 120.400 0.046 0.000 2.097 99 K HA -0.127 4.200 4.320 0.012 0.000 0.205 99 K C 1.810 178.362 176.600 -0.080 0.000 1.050 99 K CA 1.575 57.850 56.287 -0.020 0.000 0.938 99 K CB -0.718 31.755 32.500 -0.046 0.000 0.718 99 K HN 0.322 nan 8.250 nan 0.000 0.442 100 L N 0.739 121.845 121.223 -0.195 0.000 2.056 100 L HA -0.128 4.220 4.340 0.012 0.000 0.207 100 L C 2.634 179.451 176.870 -0.090 0.000 1.078 100 L CA 0.469 55.097 54.840 -0.352 0.000 0.749 100 L CB -0.577 41.126 42.059 -0.593 0.000 0.901 100 L HN 0.152 nan 8.230 nan 0.000 0.433 101 L N -0.489 120.685 121.223 -0.081 0.000 2.093 101 L HA -0.130 4.217 4.340 0.012 0.000 0.208 101 L C 2.574 179.451 176.870 0.012 0.000 1.085 101 L CA 1.655 56.468 54.840 -0.044 0.000 0.755 101 L CB -0.504 41.494 42.059 -0.102 0.000 0.904 101 L HN 0.081 nan 8.230 nan 0.000 0.435 102 S N -1.240 114.479 115.700 0.032 0.000 2.356 102 S HA -0.278 4.199 4.470 0.012 0.000 0.223 102 S C 1.944 176.613 174.600 0.116 0.000 1.032 102 S CA 1.480 59.718 58.200 0.063 0.000 1.005 102 S CB -0.644 62.590 63.200 0.056 0.000 0.867 102 S HN 0.762 nan 8.310 nan 0.000 0.449 103 H N 0.703 119.792 119.070 0.032 0.000 2.319 103 H HA -0.081 4.481 4.556 0.009 0.000 0.299 103 H C 2.093 177.470 175.328 0.081 0.000 1.092 103 H CA 1.807 57.900 56.048 0.074 0.000 1.302 103 H CB -0.767 29.042 29.762 0.078 0.000 1.373 103 H HN 0.378 nan 8.280 nan 0.000 0.497 104 C N 0.058 119.362 119.300 0.005 0.000 2.422 104 C HA -0.040 4.428 4.460 0.012 0.000 0.279 104 C C 2.947 177.888 174.990 -0.081 0.000 1.305 104 C CA 0.738 59.704 59.018 -0.086 0.000 1.757 104 C CB -1.154 26.601 27.740 0.025 0.000 1.962 104 C HN 0.546 nan 8.230 nan 0.000 0.499 105 L N 0.094 121.311 121.223 -0.009 0.000 2.017 105 L HA -0.159 4.188 4.340 0.012 0.000 0.208 105 L C 2.617 179.499 176.870 0.021 0.000 1.073 105 L CA 1.371 56.238 54.840 0.045 0.000 0.745 105 L CB -0.549 41.574 42.059 0.108 0.000 0.894 105 L HN 0.355 nan 8.230 nan 0.000 0.432 106 L N -0.952 120.277 121.223 0.010 0.000 2.042 106 L HA -0.228 4.119 4.340 0.012 0.000 0.210 106 L C 2.503 179.229 176.870 -0.240 0.000 1.076 106 L CA 1.037 55.879 54.840 0.004 0.000 0.749 106 L CB -0.405 41.707 42.059 0.088 0.000 0.893 106 L HN 0.103 nan 8.230 nan 0.000 0.432 107 V N -0.724 119.008 119.914 -0.304 0.000 2.407 107 V HA -0.270 3.857 4.120 0.012 0.000 0.248 107 V C 2.504 178.396 176.094 -0.337 0.000 1.055 107 V CA 2.229 64.307 62.300 -0.371 0.000 1.049 107 V CB -0.665 30.938 31.823 -0.366 0.000 0.662 107 V HN 0.491 nan 8.190 nan 0.000 0.455 108 T N 0.454 114.870 114.554 -0.230 0.000 2.746 108 T HA -0.108 4.249 4.350 0.012 0.000 0.267 108 T C 1.893 176.443 174.700 -0.249 0.000 1.039 108 T CA 1.479 63.469 62.100 -0.182 0.000 1.142 108 T CB -0.272 68.547 68.868 -0.082 0.000 0.866 108 T HN 0.297 nan 8.240 nan 0.000 0.444 109 L N 0.817 121.904 121.223 -0.227 0.000 2.017 109 L HA -0.090 4.257 4.340 0.012 0.000 0.208 109 L C 3.090 179.688 176.870 -0.453 0.000 1.073 109 L CA 1.253 55.963 54.840 -0.216 0.000 0.745 109 L CB -0.740 41.327 42.059 0.015 0.000 0.894 109 L HN 0.238 nan 8.230 nan 0.000 0.432 110 A N 0.143 122.407 122.820 -0.926 0.000 1.908 110 A HA -0.208 4.119 4.320 0.012 0.000 0.218 110 A C 2.440 179.685 177.584 -0.564 0.000 1.181 110 A CA 1.881 53.187 52.037 -1.218 0.000 0.627 110 A CB -0.722 17.410 19.000 -1.447 0.000 0.818 110 A HN 0.421 nan 8.150 nan 0.000 0.445 111 A N -2.352 120.181 122.820 -0.478 0.000 2.168 111 A HA -0.056 4.271 4.320 0.012 0.000 0.215 111 A C 1.751 179.005 177.584 -0.549 0.000 1.152 111 A CA 1.228 52.993 52.037 -0.454 0.000 0.716 111 A CB -0.531 18.179 19.000 -0.483 0.000 0.794 111 A HN 0.672 nan 8.150 nan 0.000 0.465 112 H N -1.802 117.040 119.070 -0.380 0.000 2.893 112 H HA 0.345 4.908 4.556 0.012 0.000 0.270 112 H C -0.338 174.876 175.328 -0.189 0.000 1.095 112 H CA 0.089 55.931 56.048 -0.342 0.000 1.186 112 H CB 0.544 29.901 29.762 -0.676 0.000 1.562 112 H HN 0.281 nan 8.280 nan 0.000 0.536 113 L N 3.201 124.386 121.223 -0.062 0.000 2.679 113 L HA 0.198 4.545 4.340 0.012 0.000 0.238 113 L C -1.550 175.344 176.870 0.041 0.000 1.330 113 L CA -1.335 53.520 54.840 0.026 0.000 0.935 113 L CB 1.485 43.601 42.059 0.096 0.000 1.243 113 L HN -0.055 nan 8.230 nan 0.000 0.484 114 P HA -0.208 nan 4.420 nan 0.000 0.215 114 P C 1.344 178.678 177.300 0.058 0.000 1.153 114 P CA 1.474 64.586 63.100 0.020 0.000 0.853 114 P CB 0.540 32.235 31.700 -0.008 0.000 0.788 115 A N -0.223 122.630 122.820 0.054 0.000 1.874 115 A HA -0.116 4.211 4.320 0.012 0.000 0.214 115 A C 2.326 179.957 177.584 0.078 0.000 1.189 115 A CA 1.449 53.520 52.037 0.057 0.000 0.615 115 A CB -1.162 17.863 19.000 0.041 0.000 0.830 115 A HN 0.070 nan 8.150 nan 0.000 0.443 116 E N -0.879 119.380 120.200 0.098 0.000 2.106 116 E HA -0.039 4.318 4.350 0.012 0.000 0.192 116 E C 0.337 177.030 176.600 0.155 0.000 0.984 116 E CA 0.357 56.825 56.400 0.113 0.000 0.806 116 E CB -0.255 29.524 29.700 0.131 0.000 0.750 116 E HN 0.461 nan 8.360 nan 0.000 0.458 117 F N 2.159 122.123 119.950 0.023 0.000 2.662 117 F HA 0.070 4.601 4.527 0.006 0.000 0.365 117 F C 0.319 176.150 175.800 0.050 0.000 1.222 117 F CA -0.124 57.893 58.000 0.029 0.000 1.315 117 F CB -0.688 38.305 39.000 -0.012 0.000 1.711 117 F HN -0.170 nan 8.300 nan 0.000 0.651 118 T N 0.664 115.185 114.554 -0.055 0.000 2.754 118 T HA 0.224 4.582 4.350 0.012 0.000 0.286 118 T C -1.487 173.124 174.700 -0.148 0.000 0.997 118 T CA -1.503 60.564 62.100 -0.056 0.000 0.982 118 T CB 1.063 69.913 68.868 -0.030 0.000 1.027 118 T HN 0.091 nan 8.240 nan 0.000 0.529 119 P HA -0.067 nan 4.420 nan 0.000 0.216 119 P C 1.655 178.873 177.300 -0.136 0.000 1.153 119 P CA 1.659 64.697 63.100 -0.104 0.000 0.858 119 P CB -0.337 31.324 31.700 -0.065 0.000 0.789 120 A N -0.903 121.860 122.820 -0.096 0.000 1.930 120 A HA -0.125 4.202 4.320 0.012 0.000 0.217 120 A C 2.322 179.856 177.584 -0.083 0.000 1.175 120 A CA 1.569 53.559 52.037 -0.079 0.000 0.627 120 A CB -1.584 17.386 19.000 -0.049 0.000 0.815 120 A HN 0.039 nan 8.150 nan 0.000 0.443 121 V N -0.589 119.261 119.914 -0.106 0.000 2.453 121 V HA -0.259 3.869 4.120 0.012 0.000 0.247 121 V C 2.380 178.387 176.094 -0.145 0.000 1.048 121 V CA 2.137 64.379 62.300 -0.096 0.000 1.049 121 V CB -0.981 30.800 31.823 -0.071 0.000 0.672 121 V HN 0.865 nan 8.190 nan 0.000 0.457 122 H N 0.360 119.111 119.070 -0.532 0.000 2.319 122 H HA -0.201 4.364 4.556 0.014 0.000 0.299 122 H C 2.260 177.475 175.328 -0.188 0.000 1.092 122 H CA 1.535 57.206 56.048 -0.628 0.000 1.302 122 H CB 0.074 29.325 29.762 -0.851 0.000 1.373 122 H HN 0.409 nan 8.280 nan 0.000 0.497 123 A N 0.151 122.927 122.820 -0.073 0.000 1.908 123 A HA -0.183 4.144 4.320 0.012 0.000 0.218 123 A C 2.590 180.184 177.584 0.018 0.000 1.181 123 A CA 1.901 53.898 52.037 -0.067 0.000 0.627 123 A CB -0.763 18.174 19.000 -0.104 0.000 0.818 123 A HN 0.514 nan 8.150 nan 0.000 0.445 124 S N -0.276 115.436 115.700 0.020 0.000 2.368 124 S HA -0.037 4.440 4.470 0.012 0.000 0.224 124 S C 1.816 176.487 174.600 0.119 0.000 1.029 124 S CA 1.315 59.544 58.200 0.050 0.000 0.988 124 S CB -0.418 62.794 63.200 0.019 0.000 0.838 124 S HN 0.494 nan 8.310 nan 0.000 0.462 125 L N 1.222 122.529 121.223 0.140 0.000 2.083 125 L HA -0.147 4.200 4.340 0.012 0.000 0.209 125 L C 2.361 179.389 176.870 0.264 0.000 1.083 125 L CA 1.261 56.244 54.840 0.238 0.000 0.752 125 L CB -0.516 41.706 42.059 0.271 0.000 0.899 125 L HN 0.233 nan 8.230 nan 0.000 0.433 126 D N 0.241 120.775 120.400 0.223 0.000 2.117 126 D HA -0.190 4.457 4.640 0.012 0.000 0.197 126 D C 2.173 178.546 176.300 0.122 0.000 0.987 126 D CA 1.353 55.466 54.000 0.188 0.000 0.829 126 D CB 0.155 41.066 40.800 0.185 0.000 0.961 126 D HN 0.112 nan 8.370 nan 0.000 0.460 127 K N -0.875 119.591 120.400 0.111 0.000 2.057 127 K HA -0.133 4.195 4.320 0.012 0.000 0.207 127 K C 2.104 178.759 176.600 0.092 0.000 1.049 127 K CA 0.996 57.330 56.287 0.078 0.000 0.931 127 K CB -0.348 32.192 32.500 0.068 0.000 0.714 127 K HN 0.202 nan 8.250 nan 0.000 0.440 128 F N 1.814 121.762 119.950 -0.003 0.000 2.102 128 F HA -0.142 4.391 4.527 0.009 0.000 0.298 128 F C 1.679 177.457 175.800 -0.037 0.000 1.105 128 F CA 1.316 59.300 58.000 -0.027 0.000 1.239 128 F CB -0.260 38.722 39.000 -0.031 0.000 0.991 128 F HN -0.124 nan 8.300 nan 0.000 0.474 129 L N 0.078 121.208 121.223 -0.155 0.000 2.141 129 L HA -0.130 4.217 4.340 0.012 0.000 0.209 129 L C 2.801 179.547 176.870 -0.206 0.000 1.094 129 L CA 1.002 55.680 54.840 -0.270 0.000 0.763 129 L CB -1.223 40.817 42.059 -0.031 0.000 0.908 129 L HN 0.280 nan 8.230 nan 0.000 0.437 130 A N -0.516 122.238 122.820 -0.110 0.000 1.898 130 A HA -0.167 4.160 4.320 0.012 0.000 0.216 130 A C 2.520 180.010 177.584 -0.158 0.000 1.181 130 A CA 1.963 53.939 52.037 -0.101 0.000 0.620 130 A CB -0.512 18.458 19.000 -0.051 0.000 0.819 130 A HN 0.358 nan 8.150 nan 0.000 0.442 131 S N -0.350 115.246 115.700 -0.173 0.000 2.368 131 S HA -0.126 4.352 4.470 0.012 0.000 0.225 131 S C 1.902 176.346 174.600 -0.259 0.000 1.030 131 S CA 1.383 59.475 58.200 -0.181 0.000 0.999 131 S CB -0.496 62.628 63.200 -0.127 0.000 0.844 131 S HN 0.339 nan 8.310 nan 0.000 0.459 132 V N 1.890 121.566 119.914 -0.397 0.000 2.287 132 V HA -0.197 3.931 4.120 0.012 0.000 0.248 132 V C 2.460 178.369 176.094 -0.307 0.000 1.053 132 V CA 1.996 64.062 62.300 -0.390 0.000 1.027 132 V CB -1.014 30.494 31.823 -0.526 0.000 0.646 132 V HN 0.433 nan 8.190 nan 0.000 0.447 133 S N -0.275 115.258 115.700 -0.277 0.000 2.359 133 S HA -0.248 4.229 4.470 0.012 0.000 0.224 133 S C 2.077 176.402 174.600 -0.458 0.000 1.035 133 S CA 2.104 60.105 58.200 -0.332 0.000 1.018 133 S CB -0.572 62.519 63.200 -0.181 0.000 0.876 133 S HN 0.701 nan 8.310 nan 0.000 0.448 134 T N 2.233 116.594 114.554 -0.322 0.000 2.684 134 T HA -0.101 4.256 4.350 0.012 0.000 0.267 134 T C 1.943 176.471 174.700 -0.287 0.000 1.036 134 T CA 1.452 63.378 62.100 -0.289 0.000 1.148 134 T CB -0.560 68.192 68.868 -0.193 0.000 0.863 134 T HN 0.197 nan 8.240 nan 0.000 0.436 135 V N 1.535 121.301 119.914 -0.247 0.000 2.287 135 V HA -0.134 3.994 4.120 0.012 0.000 0.248 135 V C 2.484 178.435 176.094 -0.238 0.000 1.053 135 V CA 1.518 63.698 62.300 -0.200 0.000 1.027 135 V CB -0.704 31.022 31.823 -0.162 0.000 0.646 135 V HN 0.459 nan 8.190 nan 0.000 0.447 136 L N 0.630 121.647 121.223 -0.344 0.000 2.265 136 L HA -0.125 4.222 4.340 0.012 0.000 0.215 136 L C 2.258 178.854 176.870 -0.456 0.000 1.117 136 L CA 1.884 56.488 54.840 -0.394 0.000 0.782 136 L CB -0.749 40.995 42.059 -0.526 0.000 0.914 136 L HN 0.610 nan 8.230 nan 0.000 0.441 137 T N -5.482 108.693 114.554 -0.631 0.000 3.054 137 T HA 0.031 4.388 4.350 0.012 0.000 0.255 137 T C 1.755 176.260 174.700 -0.325 0.000 1.035 137 T CA 0.382 62.020 62.100 -0.771 0.000 0.941 137 T CB 0.161 68.381 68.868 -1.080 0.000 1.026 137 T HN 0.304 nan 8.240 nan 0.000 0.533 138 S N 2.177 117.763 115.700 -0.191 0.000 2.442 138 S HA -0.040 4.437 4.470 0.012 0.000 0.236 138 S C 1.579 176.174 174.600 -0.008 0.000 1.007 138 S CA 0.404 58.544 58.200 -0.099 0.000 0.965 138 S CB -0.472 62.671 63.200 -0.094 0.000 0.773 138 S HN 0.599 nan 8.310 nan 0.000 0.504 139 K N -0.615 119.815 120.400 0.049 0.000 2.399 139 K HA 0.227 4.554 4.320 0.012 0.000 0.204 139 K C 0.440 177.098 176.600 0.096 0.000 1.023 139 K CA -0.226 56.099 56.287 0.065 0.000 1.127 139 K CB -0.018 32.496 32.500 0.023 0.000 0.856 139 K HN 0.274 nan 8.250 nan 0.000 0.514 140 Y N 2.206 122.446 120.300 -0.099 0.000 2.274 140 Y HA -0.173 4.385 4.550 0.014 0.000 0.290 140 Y C 1.171 177.068 175.900 -0.004 0.000 1.145 140 Y CA 0.973 59.030 58.100 -0.072 0.000 1.203 140 Y CB 0.084 38.504 38.460 -0.066 0.000 0.984 140 Y HN 0.139 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.589 120.500 0.149 0.000 2.786 141 R HA 0.000 4.347 4.340 0.012 0.000 0.208 141 R CA 0.000 56.158 56.100 0.097 0.000 0.921 141 R CB 0.000 30.350 30.300 0.083 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535