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 1hga_1_A 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 0.013 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 5.613 126.851 121.223 0.025 0.000 2.281 2 L HA 0.578 4.913 4.340 -0.009 0.000 0.285 2 L C 0.792 177.674 176.870 0.020 0.000 1.074 2 L CA 0.081 54.942 54.840 0.036 0.000 0.817 2 L CB 1.591 43.689 42.059 0.066 0.000 1.168 2 L HN 0.861 nan 8.230 nan 0.000 0.434 3 S N 2.972 118.681 115.700 0.014 0.000 2.652 3 S HA 0.389 4.854 4.470 -0.009 0.000 0.270 3 S C -1.859 172.743 174.600 0.004 0.000 1.243 3 S CA -1.258 56.945 58.200 0.006 0.000 0.999 3 S CB 1.419 64.620 63.200 0.001 0.000 0.973 3 S HN 0.362 nan 8.310 nan 0.000 0.544 4 P HA -0.107 nan 4.420 nan 0.000 0.217 4 P C 1.394 178.690 177.300 -0.006 0.000 1.151 4 P CA 2.125 65.223 63.100 -0.003 0.000 0.849 4 P CB -0.204 31.494 31.700 -0.003 0.000 0.787 5 A N -0.839 121.978 122.820 -0.006 0.000 2.016 5 A HA -0.146 4.169 4.320 -0.009 0.000 0.217 5 A C 1.961 179.540 177.584 -0.009 0.000 1.162 5 A CA 1.491 53.523 52.037 -0.008 0.000 0.662 5 A CB -1.074 17.921 19.000 -0.009 0.000 0.812 5 A HN 0.068 nan 8.150 nan 0.000 0.450 6 D N 0.369 120.766 120.400 -0.004 0.000 2.084 6 D HA -0.135 4.500 4.640 -0.009 0.000 0.194 6 D C 1.870 178.158 176.300 -0.020 0.000 0.990 6 D CA 1.423 55.424 54.000 0.001 0.000 0.826 6 D CB -0.258 40.556 40.800 0.023 0.000 0.971 6 D HN 0.466 nan 8.370 nan 0.000 0.453 7 K N 0.056 120.444 120.400 -0.020 0.000 2.063 7 K HA -0.086 4.229 4.320 -0.009 0.000 0.208 7 K C 2.206 178.772 176.600 -0.058 0.000 1.048 7 K CA 1.251 57.510 56.287 -0.047 0.000 0.928 7 K CB -0.241 32.245 32.500 -0.024 0.000 0.713 7 K HN 0.035 nan 8.250 nan 0.000 0.442 8 T N 1.241 115.775 114.554 -0.033 0.000 2.821 8 T HA -0.074 4.271 4.350 -0.009 0.000 0.267 8 T C 1.568 176.256 174.700 -0.020 0.000 1.046 8 T CA 1.227 63.313 62.100 -0.023 0.000 1.139 8 T CB -0.184 68.676 68.868 -0.013 0.000 0.871 8 T HN 0.179 nan 8.240 nan 0.000 0.454 9 N N 1.023 119.710 118.700 -0.022 0.000 2.171 9 N HA -0.070 4.665 4.740 -0.009 0.000 0.184 9 N C 2.092 177.591 175.510 -0.017 0.000 1.021 9 N CA 1.244 54.287 53.050 -0.012 0.000 0.854 9 N CB -0.536 37.944 38.487 -0.011 0.000 0.994 9 N HN 0.443 nan 8.380 nan 0.000 0.426 10 V N -1.123 118.745 119.914 -0.077 0.000 2.591 10 V HA 0.034 4.149 4.120 -0.009 0.000 0.249 10 V C 1.893 177.928 176.094 -0.097 0.000 1.053 10 V CA 1.139 63.339 62.300 -0.166 0.000 1.068 10 V CB -0.352 31.180 31.823 -0.486 0.000 0.689 10 V HN 0.067 nan 8.190 nan 0.000 0.462 11 K N 1.067 121.422 120.400 -0.075 0.000 2.057 11 K HA 0.033 4.347 4.320 -0.009 0.000 0.206 11 K C 2.468 179.098 176.600 0.048 0.000 1.050 11 K CA 1.524 57.804 56.287 -0.012 0.000 0.935 11 K CB -0.495 31.990 32.500 -0.026 0.000 0.715 11 K HN 0.599 nan 8.250 nan 0.000 0.439 12 A N 1.665 124.504 122.820 0.032 0.000 1.858 12 A HA -0.117 4.197 4.320 -0.009 0.000 0.216 12 A C 2.408 180.034 177.584 0.070 0.000 1.190 12 A CA 1.934 53.997 52.037 0.043 0.000 0.617 12 A CB -0.747 18.270 19.000 0.028 0.000 0.827 12 A HN 0.330 nan 8.150 nan 0.000 0.443 13 A N -1.624 121.253 122.820 0.095 0.000 1.877 13 A HA -0.200 4.115 4.320 -0.009 0.000 0.216 13 A C 2.163 179.845 177.584 0.164 0.000 1.186 13 A CA 1.395 53.513 52.037 0.136 0.000 0.620 13 A CB -0.958 18.148 19.000 0.176 0.000 0.822 13 A HN 0.834 nan 8.150 nan 0.000 0.443 14 W N 0.805 122.104 121.300 -0.002 0.000 2.425 14 W HA -0.105 4.547 4.660 -0.012 0.000 0.277 14 W C 2.012 178.545 176.519 0.023 0.000 1.231 14 W CA 1.260 58.611 57.345 0.010 0.000 1.248 14 W CB -0.273 29.152 29.460 -0.059 0.000 1.117 14 W HN 0.400 nan 8.180 nan 0.000 0.568 15 G N 0.811 109.653 108.800 0.069 0.000 2.422 15 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.218 15 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.218 15 G C 1.605 176.478 174.900 -0.046 0.000 1.146 15 G CA 0.653 45.760 45.100 0.012 0.000 0.769 15 G HN 0.031 nan 8.290 nan 0.000 0.547 16 K N 0.356 120.738 120.400 -0.029 0.000 2.155 16 K HA 0.067 4.382 4.320 -0.009 0.000 0.203 16 K C 2.644 179.221 176.600 -0.037 0.000 1.052 16 K CA 0.416 56.695 56.287 -0.014 0.000 0.948 16 K CB -0.632 31.881 32.500 0.022 0.000 0.728 16 K HN 0.273 nan 8.250 nan 0.000 0.448 17 V N 0.760 120.589 119.914 -0.141 0.000 2.252 17 V HA -0.258 3.857 4.120 -0.009 0.000 0.249 17 V C 1.999 177.963 176.094 -0.217 0.000 1.056 17 V CA 2.044 64.223 62.300 -0.201 0.000 1.022 17 V CB -1.300 30.125 31.823 -0.662 0.000 0.641 17 V HN 0.576 nan 8.190 nan 0.000 0.445 18 G N 0.249 108.876 108.800 -0.288 0.000 2.692 18 G HA2 -0.434 3.521 3.960 -0.009 0.000 0.339 18 G HA3 -0.434 3.521 3.960 -0.009 0.000 0.339 18 G C 1.331 176.069 174.900 -0.270 0.000 1.226 18 G CA 1.445 46.423 45.100 -0.203 0.000 0.979 18 G HN 1.173 nan 8.290 nan 0.000 0.549 19 A N -1.115 121.543 122.820 -0.271 0.000 2.024 19 A HA -0.006 4.309 4.320 -0.009 0.000 0.220 19 A C 1.855 178.982 177.584 -0.762 0.000 1.164 19 A CA 2.170 53.921 52.037 -0.476 0.000 0.643 19 A CB -0.559 18.095 19.000 -0.576 0.000 0.806 19 A HN 0.788 nan 8.150 nan 0.000 0.451 20 H N -0.886 117.833 119.070 -0.585 0.000 2.526 20 H HA 0.336 4.887 4.556 -0.009 0.000 0.274 20 H C 2.214 176.960 175.328 -0.971 0.000 0.999 20 H CA 0.459 55.939 56.048 -0.946 0.000 1.157 20 H CB -0.162 28.532 29.762 -1.780 0.000 1.407 20 H HN 0.560 nan 8.280 nan 0.000 0.568 21 A N 1.486 123.969 122.820 -0.563 0.000 1.870 21 A HA -0.246 4.069 4.320 -0.009 0.000 0.219 21 A C 2.767 180.269 177.584 -0.137 0.000 1.224 21 A CA 2.145 53.993 52.037 -0.316 0.000 0.650 21 A CB -1.371 17.536 19.000 -0.154 0.000 0.836 21 A HN 0.478 nan 8.150 nan 0.000 0.454 22 G N -1.013 107.712 108.800 -0.125 0.000 2.491 22 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.218 22 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.218 22 G C 1.341 176.210 174.900 -0.053 0.000 1.180 22 G CA 1.480 46.547 45.100 -0.055 0.000 0.774 22 G HN 0.521 nan 8.290 nan 0.000 0.562 23 E N -0.045 120.079 120.200 -0.127 0.000 2.118 23 E HA -0.102 4.243 4.350 -0.009 0.000 0.195 23 E C 2.255 178.881 176.600 0.043 0.000 0.992 23 E CA 0.879 57.237 56.400 -0.070 0.000 0.804 23 E CB -0.374 29.251 29.700 -0.125 0.000 0.741 23 E HN 0.581 nan 8.360 nan 0.000 0.458 24 Y N -0.322 119.914 120.300 -0.107 0.000 2.243 24 Y HA 0.120 4.667 4.550 -0.005 0.000 0.293 24 Y C 2.428 178.301 175.900 -0.045 0.000 1.124 24 Y CA 0.852 58.869 58.100 -0.138 0.000 1.159 24 Y CB -1.167 37.181 38.460 -0.188 0.000 1.008 24 Y HN 0.103 nan 8.280 nan 0.000 0.527 25 G N -0.049 108.839 108.800 0.147 0.000 2.446 25 G HA2 -0.252 3.703 3.960 -0.009 0.000 0.217 25 G HA3 -0.252 3.703 3.960 -0.009 0.000 0.217 25 G C 1.976 176.907 174.900 0.053 0.000 1.168 25 G CA 1.392 46.555 45.100 0.105 0.000 0.771 25 G HN 0.448 nan 8.290 nan 0.000 0.551 26 A N 0.499 123.351 122.820 0.054 0.000 1.902 26 A HA -0.043 4.271 4.320 -0.009 0.000 0.217 26 A C 2.168 179.769 177.584 0.029 0.000 1.181 26 A CA 2.049 54.117 52.037 0.052 0.000 0.623 26 A CB -0.465 18.572 19.000 0.061 0.000 0.818 26 A HN 0.489 nan 8.150 nan 0.000 0.443 27 E N -0.205 120.016 120.200 0.036 0.000 2.077 27 E HA -0.117 4.227 4.350 -0.009 0.000 0.193 27 E C 2.195 178.775 176.600 -0.034 0.000 0.989 27 E CA 0.937 57.343 56.400 0.010 0.000 0.800 27 E CB -0.250 29.478 29.700 0.047 0.000 0.746 27 E HN 0.538 nan 8.360 nan 0.000 0.452 28 A N 1.280 124.084 122.820 -0.025 0.000 1.883 28 A HA -0.200 4.114 4.320 -0.009 0.000 0.217 28 A C 2.215 179.718 177.584 -0.135 0.000 1.186 28 A CA 1.289 53.292 52.037 -0.056 0.000 0.624 28 A CB -0.759 18.236 19.000 -0.008 0.000 0.822 28 A HN 0.309 nan 8.150 nan 0.000 0.444 29 L N -1.066 120.056 121.223 -0.169 0.000 1.994 29 L HA -0.235 4.100 4.340 -0.009 0.000 0.208 29 L C 2.761 179.346 176.870 -0.475 0.000 1.071 29 L CA 2.073 56.672 54.840 -0.401 0.000 0.745 29 L CB -0.583 41.343 42.059 -0.221 0.000 0.892 29 L HN 0.632 nan 8.230 nan 0.000 0.431 30 E N 0.218 120.329 120.200 -0.149 0.000 2.085 30 E HA -0.257 4.087 4.350 -0.009 0.000 0.194 30 E C 2.332 178.894 176.600 -0.064 0.000 0.994 30 E CA 1.224 57.611 56.400 -0.021 0.000 0.801 30 E CB 0.079 29.759 29.700 -0.034 0.000 0.743 30 E HN 0.321 nan 8.360 nan 0.000 0.453 31 R N -0.105 120.333 120.500 -0.103 0.000 2.091 31 R HA -0.143 4.191 4.340 -0.009 0.000 0.238 31 R C 2.545 178.801 176.300 -0.073 0.000 1.136 31 R CA 1.802 57.846 56.100 -0.093 0.000 0.959 31 R CB -0.308 29.936 30.300 -0.094 0.000 0.856 31 R HN 0.349 nan 8.270 nan 0.000 0.437 32 M N -0.134 119.410 119.600 -0.094 0.000 2.077 32 M HA -0.155 4.319 4.480 -0.009 0.000 0.261 32 M C 1.487 177.819 176.300 0.053 0.000 1.070 32 M CA 1.742 57.056 55.300 0.023 0.000 1.125 32 M CB -0.046 32.448 32.600 -0.177 0.000 1.339 32 M HN 0.015 nan 8.290 nan 0.000 0.409 33 F N 0.813 120.792 119.950 0.049 0.000 2.126 33 F HA -0.215 4.308 4.527 -0.006 0.000 0.299 33 F C 2.159 177.962 175.800 0.004 0.000 1.096 33 F CA 1.296 59.313 58.000 0.028 0.000 1.255 33 F CB -1.164 37.823 39.000 -0.021 0.000 0.997 33 F HN 0.170 nan 8.300 nan 0.000 0.479 34 L N -1.507 119.795 121.223 0.132 0.000 2.072 34 L HA -0.142 4.193 4.340 -0.009 0.000 0.205 34 L C 2.328 179.138 176.870 -0.100 0.000 1.079 34 L CA 1.262 56.111 54.840 0.016 0.000 0.752 34 L CB -0.704 41.340 42.059 -0.025 0.000 0.906 34 L HN 0.038 nan 8.230 nan 0.000 0.436 35 S N -0.865 114.685 115.700 -0.251 0.000 2.439 35 S HA 0.082 4.546 4.470 -0.009 0.000 0.224 35 S C 0.346 174.472 174.600 -0.789 0.000 1.029 35 S CA 0.540 58.367 58.200 -0.622 0.000 0.946 35 S CB 0.121 62.749 63.200 -0.953 0.000 0.797 35 S HN 0.185 nan 8.310 nan 0.000 0.504 36 F N 1.109 121.109 119.950 0.083 0.000 2.531 36 F HA 0.411 4.929 4.527 -0.015 0.000 0.333 36 F C -2.282 173.600 175.800 0.138 0.000 1.292 36 F CA -2.603 55.456 58.000 0.098 0.000 1.184 36 F CB 0.780 39.834 39.000 0.090 0.000 1.426 36 F HN -0.053 nan 8.300 nan 0.000 0.559 37 P HA -0.206 nan 4.420 nan 0.000 0.218 37 P C 1.828 179.248 177.300 0.200 0.000 1.146 37 P CA 1.860 65.066 63.100 0.177 0.000 0.813 37 P CB -0.199 31.560 31.700 0.099 0.000 0.778 38 T N -3.497 111.182 114.554 0.209 0.000 2.897 38 T HA -0.169 4.175 4.350 -0.009 0.000 0.271 38 T C 1.665 176.511 174.700 0.242 0.000 1.084 38 T CA 1.940 64.148 62.100 0.181 0.000 1.123 38 T CB -1.788 67.178 68.868 0.164 0.000 0.865 38 T HN 0.276 nan 8.240 nan 0.000 0.496 39 T N -0.041 114.724 114.554 0.350 0.000 2.962 39 T HA 0.047 4.392 4.350 -0.009 0.000 0.270 39 T C 1.811 176.875 174.700 0.607 0.000 1.088 39 T CA 0.650 63.048 62.100 0.496 0.000 1.127 39 T CB -0.453 68.678 68.868 0.439 0.000 0.883 39 T HN 0.455 nan 8.240 nan 0.000 0.493 40 K N 1.335 121.978 120.400 0.404 0.000 2.280 40 K HA -0.078 4.237 4.320 -0.009 0.000 0.202 40 K C 2.606 179.285 176.600 0.130 0.000 1.047 40 K CA 1.594 57.984 56.287 0.172 0.000 0.942 40 K CB -0.513 31.989 32.500 0.004 0.000 0.739 40 K HN 0.696 nan 8.250 nan 0.000 0.457 41 T N -1.759 112.824 114.554 0.050 0.000 2.977 41 T HA -0.161 4.184 4.350 -0.009 0.000 0.271 41 T C 1.482 175.982 174.700 -0.334 0.000 1.105 41 T CA 0.958 62.949 62.100 -0.182 0.000 1.116 41 T CB -0.278 68.412 68.868 -0.298 0.000 0.878 41 T HN 0.206 nan 8.240 nan 0.000 0.509 42 Y N -0.147 120.147 120.300 -0.010 0.000 2.510 42 Y HA 0.420 4.964 4.550 -0.009 0.000 0.273 42 Y C 0.561 176.156 175.900 -0.508 0.000 1.119 42 Y CA -0.745 57.188 58.100 -0.278 0.000 1.286 42 Y CB 0.234 38.469 38.460 -0.376 0.000 1.061 42 Y HN 0.244 nan 8.280 nan 0.000 0.542 43 F N 0.134 120.078 119.950 -0.010 0.000 2.627 43 F HA 0.372 4.893 4.527 -0.010 0.000 0.329 43 F C -2.075 173.667 175.800 -0.096 0.000 1.378 43 F CA -2.340 55.500 58.000 -0.267 0.000 1.134 43 F CB 0.527 39.098 39.000 -0.715 0.000 1.229 43 F HN -0.084 nan 8.300 nan 0.000 0.537 44 P HA -0.103 nan 4.420 nan 0.000 0.227 44 P C 1.070 178.534 177.300 0.273 0.000 1.161 44 P CA 1.203 64.411 63.100 0.181 0.000 0.788 44 P CB -0.108 31.637 31.700 0.075 0.000 0.822 45 H N -2.880 116.257 119.070 0.112 0.000 2.524 45 H HA 0.266 4.817 4.556 -0.009 0.000 0.280 45 H C -0.077 175.478 175.328 0.379 0.000 1.018 45 H CA -0.819 55.347 56.048 0.196 0.000 1.165 45 H CB -0.917 28.958 29.762 0.188 0.000 1.411 45 H HN 0.025 nan 8.280 nan 0.000 0.569 46 F N 1.207 121.038 119.950 -0.199 0.000 2.541 46 F HA 0.301 4.823 4.527 -0.009 0.000 0.331 46 F C 0.299 176.031 175.800 -0.113 0.000 1.057 46 F CA -1.930 55.949 58.000 -0.202 0.000 0.975 46 F CB 1.504 40.365 39.000 -0.231 0.000 1.246 46 F HN -0.061 nan 8.300 nan 0.000 0.484 47 D N 1.940 122.363 120.400 0.039 0.000 2.347 47 D HA 0.254 4.889 4.640 -0.009 0.000 0.235 47 D C 0.045 176.352 176.300 0.011 0.000 1.149 47 D CA 0.152 54.151 54.000 -0.002 0.000 0.850 47 D CB 0.527 41.300 40.800 -0.046 0.000 1.061 47 D HN 0.453 nan 8.370 nan 0.000 0.487 48 L N 2.802 124.014 121.223 -0.019 0.000 2.872 48 L HA 0.130 4.464 4.340 -0.009 0.000 0.245 48 L C 0.743 177.621 176.870 0.013 0.000 1.211 48 L CA -0.322 54.481 54.840 -0.062 0.000 1.013 48 L CB -0.105 41.794 42.059 -0.267 0.000 1.326 48 L HN 0.282 nan 8.230 nan 0.000 0.525 49 S N -1.852 113.870 115.700 0.036 0.000 2.580 49 S HA 0.113 4.578 4.470 -0.009 0.000 0.274 49 S C 0.211 174.891 174.600 0.133 0.000 1.329 49 S CA -0.603 57.640 58.200 0.071 0.000 1.036 49 S CB 0.810 64.038 63.200 0.047 0.000 0.919 49 S HN 0.248 nan 8.310 nan 0.000 0.515 50 H N 1.613 120.700 119.070 0.030 0.000 3.195 50 H HA 0.135 4.687 4.556 -0.007 0.000 0.302 50 H C 1.674 177.018 175.328 0.027 0.000 0.950 50 H CA 1.357 57.425 56.048 0.035 0.000 1.398 50 H CB -0.551 29.227 29.762 0.027 0.000 1.377 50 H HN 1.288 nan 8.280 nan 0.000 0.572 51 G N 3.673 112.709 108.800 0.394 0.000 2.155 51 G HA2 -0.309 3.645 3.960 -0.009 0.000 0.257 51 G HA3 -0.309 3.645 3.960 -0.009 0.000 0.257 51 G C 0.532 175.488 174.900 0.093 0.000 0.983 51 G CA 0.910 46.132 45.100 0.203 0.000 0.676 51 G HN 1.140 nan 8.290 nan 0.000 0.528 52 S N -0.394 115.356 115.700 0.083 0.000 2.563 52 S HA 0.526 4.990 4.470 -0.009 0.000 0.284 52 S C 1.592 176.198 174.600 0.011 0.000 1.331 52 S CA 0.685 58.900 58.200 0.026 0.000 1.047 52 S CB 1.591 64.798 63.200 0.012 0.000 0.859 52 S HN 1.770 nan 8.310 nan 0.000 0.514 53 A N 2.515 125.320 122.820 -0.024 0.000 2.251 53 A HA 0.118 4.433 4.320 -0.009 0.000 0.209 53 A C 2.134 179.677 177.584 -0.068 0.000 1.187 53 A CA 0.522 52.543 52.037 -0.027 0.000 0.823 53 A CB -0.503 18.479 19.000 -0.030 0.000 0.846 53 A HN 0.944 nan 8.150 nan 0.000 0.486 54 Q N -0.599 119.115 119.800 -0.144 0.000 2.049 54 Q HA -0.082 4.253 4.340 -0.009 0.000 0.198 54 Q C 1.968 177.860 176.000 -0.181 0.000 0.971 54 Q CA 1.593 57.184 55.803 -0.354 0.000 0.833 54 Q CB -0.085 28.255 28.738 -0.662 0.000 0.896 54 Q HN 0.464 nan 8.270 nan 0.000 0.434 55 V N 1.091 121.002 119.914 -0.005 0.000 2.295 55 V HA -0.281 3.833 4.120 -0.009 0.000 0.246 55 V C 2.052 178.239 176.094 0.155 0.000 1.049 55 V CA 1.872 64.286 62.300 0.189 0.000 1.024 55 V CB -0.426 31.514 31.823 0.195 0.000 0.648 55 V HN 0.290 nan 8.190 nan 0.000 0.447 56 K N 0.234 120.684 120.400 0.084 0.000 2.032 56 K HA -0.142 4.173 4.320 -0.009 0.000 0.209 56 K C 2.256 178.897 176.600 0.067 0.000 1.048 56 K CA 1.601 57.927 56.287 0.065 0.000 0.927 56 K CB -0.774 31.749 32.500 0.038 0.000 0.712 56 K HN 0.554 nan 8.250 nan 0.000 0.441 57 G N 0.064 108.899 108.800 0.059 0.000 2.440 57 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.218 57 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.218 57 G C 1.332 176.322 174.900 0.149 0.000 1.154 57 G CA 1.340 46.483 45.100 0.070 0.000 0.767 57 G HN 0.361 nan 8.290 nan 0.000 0.552 58 H N 0.549 119.695 119.070 0.127 0.000 2.395 58 H HA 0.090 4.641 4.556 -0.009 0.000 0.299 58 H C 2.666 178.101 175.328 0.177 0.000 1.070 58 H CA 1.558 57.746 56.048 0.233 0.000 1.356 58 H CB -0.465 29.572 29.762 0.458 0.000 1.401 58 H HN 0.223 nan 8.280 nan 0.000 0.524 59 G N 0.269 109.119 108.800 0.082 0.000 2.422 59 G HA2 -0.323 3.632 3.960 -0.009 0.000 0.218 59 G HA3 -0.323 3.632 3.960 -0.009 0.000 0.218 59 G C 1.750 176.648 174.900 -0.003 0.000 1.146 59 G CA 0.885 45.993 45.100 0.014 0.000 0.769 59 G HN 0.399 nan 8.290 nan 0.000 0.547 60 K N 0.527 120.937 120.400 0.015 0.000 2.057 60 K HA -0.041 4.274 4.320 -0.009 0.000 0.207 60 K C 2.540 179.154 176.600 0.022 0.000 1.049 60 K CA 1.295 57.594 56.287 0.020 0.000 0.931 60 K CB -0.109 32.404 32.500 0.021 0.000 0.714 60 K HN 0.215 nan 8.250 nan 0.000 0.440 61 K N 0.056 120.454 120.400 -0.003 0.000 2.009 61 K HA -0.148 4.167 4.320 -0.009 0.000 0.210 61 K C 2.035 178.628 176.600 -0.011 0.000 1.049 61 K CA 1.765 58.054 56.287 0.004 0.000 0.929 61 K CB -0.336 32.177 32.500 0.021 0.000 0.714 61 K HN -0.011 nan 8.250 nan 0.000 0.440 62 V N 1.726 121.577 119.914 -0.105 0.000 2.255 62 V HA -0.297 3.818 4.120 -0.009 0.000 0.247 62 V C 2.493 178.626 176.094 0.064 0.000 1.051 62 V CA 2.159 64.431 62.300 -0.045 0.000 1.018 62 V CB -0.902 30.866 31.823 -0.092 0.000 0.641 62 V HN 0.401 nan 8.190 nan 0.000 0.445 63 A N -0.114 122.773 122.820 0.113 0.000 1.940 63 A HA -0.263 4.051 4.320 -0.009 0.000 0.219 63 A C 1.935 179.682 177.584 0.271 0.000 1.176 63 A CA 2.141 54.337 52.037 0.265 0.000 0.631 63 A CB -0.599 18.531 19.000 0.217 0.000 0.814 63 A HN 0.582 nan 8.150 nan 0.000 0.446 64 D N -0.232 120.263 120.400 0.158 0.000 2.234 64 D HA 0.089 4.724 4.640 -0.009 0.000 0.205 64 D C 2.148 178.518 176.300 0.116 0.000 0.962 64 D CA 1.189 55.276 54.000 0.146 0.000 0.855 64 D CB -0.332 40.529 40.800 0.101 0.000 0.951 64 D HN 0.433 nan 8.370 nan 0.000 0.500 65 A N 0.705 123.576 122.820 0.086 0.000 1.898 65 A HA -0.076 4.238 4.320 -0.009 0.000 0.216 65 A C 2.313 179.909 177.584 0.019 0.000 1.181 65 A CA 0.708 52.779 52.037 0.056 0.000 0.620 65 A CB -0.699 18.329 19.000 0.048 0.000 0.819 65 A HN 0.173 nan 8.150 nan 0.000 0.442 66 L N -0.754 120.461 121.223 -0.014 0.000 2.046 66 L HA -0.172 4.163 4.340 -0.009 0.000 0.208 66 L C 2.811 179.503 176.870 -0.298 0.000 1.077 66 L CA 1.830 56.561 54.840 -0.181 0.000 0.747 66 L CB -0.848 41.032 42.059 -0.298 0.000 0.896 66 L HN 0.345 nan 8.230 nan 0.000 0.432 67 T N -0.708 113.813 114.554 -0.055 0.000 2.746 67 T HA -0.203 4.141 4.350 -0.009 0.000 0.267 67 T C 1.664 176.391 174.700 0.045 0.000 1.039 67 T CA 1.800 63.973 62.100 0.121 0.000 1.142 67 T CB -0.311 68.821 68.868 0.439 0.000 0.866 67 T HN 0.302 nan 8.240 nan 0.000 0.444 68 N N 1.292 120.039 118.700 0.078 0.000 2.142 68 N HA -0.025 4.710 4.740 -0.009 0.000 0.186 68 N C 1.904 177.509 175.510 0.157 0.000 1.023 68 N CA 1.499 54.631 53.050 0.136 0.000 0.852 68 N CB -0.439 38.131 38.487 0.138 0.000 0.998 68 N HN 0.340 nan 8.380 nan 0.000 0.424 69 A N -0.004 122.870 122.820 0.090 0.000 1.902 69 A HA -0.057 4.258 4.320 -0.009 0.000 0.217 69 A C 2.418 180.079 177.584 0.129 0.000 1.181 69 A CA 1.599 53.711 52.037 0.124 0.000 0.623 69 A CB -0.920 18.128 19.000 0.079 0.000 0.818 69 A HN 0.179 nan 8.150 nan 0.000 0.443 70 V N -0.060 119.854 119.914 0.000 0.000 2.287 70 V HA -0.274 3.841 4.120 -0.009 0.000 0.248 70 V C 3.020 179.044 176.094 -0.117 0.000 1.053 70 V CA 2.004 64.199 62.300 -0.175 0.000 1.027 70 V CB -1.237 30.334 31.823 -0.419 0.000 0.646 70 V HN 0.608 nan 8.190 nan 0.000 0.447 71 A N -1.550 121.196 122.820 -0.123 0.000 2.070 71 A HA -0.170 4.145 4.320 -0.009 0.000 0.220 71 A C 1.590 178.859 177.584 -0.526 0.000 1.159 71 A CA 1.326 53.198 52.037 -0.276 0.000 0.656 71 A CB -0.452 18.380 19.000 -0.280 0.000 0.800 71 A HN 0.721 nan 8.150 nan 0.000 0.453 72 H N -1.398 117.681 119.070 0.014 0.000 2.505 72 H HA 0.203 4.754 4.556 -0.009 0.000 0.260 72 H C 1.313 176.657 175.328 0.027 0.000 1.168 72 H CA 0.052 56.111 56.048 0.018 0.000 0.945 72 H CB 0.207 29.980 29.762 0.018 0.000 1.800 72 H HN 0.196 nan 8.280 nan 0.000 0.586 73 V N 0.717 120.669 119.914 0.062 0.000 2.439 73 V HA -0.238 3.876 4.120 -0.009 0.000 0.253 73 V C 1.360 177.500 176.094 0.077 0.000 1.074 73 V CA 2.115 64.461 62.300 0.076 0.000 1.076 73 V CB 0.092 31.916 31.823 0.003 0.000 0.664 73 V HN 0.419 nan 8.190 nan 0.000 0.461 74 D N -0.802 119.638 120.400 0.065 0.000 2.340 74 D HA 0.050 4.684 4.640 -0.009 0.000 0.220 74 D C 0.497 176.835 176.300 0.063 0.000 1.039 74 D CA 0.752 54.785 54.000 0.055 0.000 0.866 74 D CB 0.329 41.154 40.800 0.042 0.000 0.913 74 D HN 0.587 nan 8.370 nan 0.000 0.523 75 D N -0.440 120.012 120.400 0.086 0.000 3.404 75 D HA 0.098 4.733 4.640 -0.009 0.000 0.329 75 D C 1.351 177.681 176.300 0.050 0.000 1.421 75 D CA -0.083 53.952 54.000 0.059 0.000 0.742 75 D CB -0.046 40.789 40.800 0.059 0.000 1.290 75 D HN -0.189 nan 8.370 nan 0.000 0.600 76 M N -0.068 119.563 119.600 0.051 0.000 2.159 76 M HA -0.014 4.461 4.480 -0.009 0.000 0.263 76 M C -0.864 175.429 176.300 -0.012 0.000 1.063 76 M CA 1.616 56.935 55.300 0.032 0.000 1.110 76 M CB -1.049 31.564 32.600 0.022 0.000 1.374 76 M HN 0.120 nan 8.290 nan 0.000 0.411 77 P HA -0.099 nan 4.420 nan 0.000 0.216 77 P C 0.469 177.750 177.300 -0.032 0.000 1.153 77 P CA 1.405 64.484 63.100 -0.034 0.000 0.848 77 P CB -0.181 31.502 31.700 -0.029 0.000 0.787 78 N N -0.606 118.075 118.700 -0.031 0.000 2.207 78 N HA -0.046 4.689 4.740 -0.009 0.000 0.182 78 N C 1.828 177.297 175.510 -0.069 0.000 1.020 78 N CA 0.968 53.992 53.050 -0.044 0.000 0.858 78 N CB -0.647 37.813 38.487 -0.046 0.000 0.991 78 N HN -0.007 nan 8.380 nan 0.000 0.427 79 A N 1.142 123.910 122.820 -0.087 0.000 1.883 79 A HA -0.088 4.227 4.320 -0.009 0.000 0.217 79 A C 1.722 179.275 177.584 -0.052 0.000 1.186 79 A CA 1.251 53.215 52.037 -0.122 0.000 0.624 79 A CB -0.709 18.244 19.000 -0.079 0.000 0.822 79 A HN 0.233 nan 8.150 nan 0.000 0.444 80 L N 0.794 121.999 121.223 -0.030 0.000 2.685 80 L HA 0.050 4.384 4.340 -0.009 0.000 0.233 80 L C 2.207 179.069 176.870 -0.013 0.000 1.173 80 L CA 0.523 55.352 54.840 -0.019 0.000 0.961 80 L CB -0.172 41.864 42.059 -0.039 0.000 1.217 80 L HN 0.516 nan 8.230 nan 0.000 0.478 81 S N 0.562 116.253 115.700 -0.015 0.000 2.383 81 S HA -0.225 4.240 4.470 -0.009 0.000 0.229 81 S C 2.212 176.823 174.600 0.019 0.000 1.030 81 S CA 1.001 59.199 58.200 -0.004 0.000 1.002 81 S CB -0.240 62.957 63.200 -0.004 0.000 0.829 81 S HN 0.412 nan 8.310 nan 0.000 0.467 82 A N 1.544 124.379 122.820 0.026 0.000 1.933 82 A HA 0.096 4.410 4.320 -0.009 0.000 0.218 82 A C 2.201 179.832 177.584 0.078 0.000 1.175 82 A CA 1.440 53.506 52.037 0.048 0.000 0.628 82 A CB -0.795 18.233 19.000 0.046 0.000 0.814 82 A HN 0.467 nan 8.150 nan 0.000 0.444 83 L N 0.079 121.357 121.223 0.092 0.000 2.141 83 L HA -0.063 4.271 4.340 -0.009 0.000 0.209 83 L C 2.625 179.634 176.870 0.231 0.000 1.094 83 L CA 2.089 57.040 54.840 0.184 0.000 0.763 83 L CB -0.557 41.576 42.059 0.123 0.000 0.908 83 L HN 0.364 nan 8.230 nan 0.000 0.437 84 S N -0.849 114.901 115.700 0.082 0.000 2.357 84 S HA -0.146 4.318 4.470 -0.009 0.000 0.221 84 S C 1.578 176.170 174.600 -0.014 0.000 1.031 84 S CA 1.056 59.278 58.200 0.036 0.000 0.982 84 S CB -0.376 62.809 63.200 -0.024 0.000 0.853 84 S HN 0.452 nan 8.310 nan 0.000 0.458 85 D N 1.588 121.970 120.400 -0.030 0.000 2.126 85 D HA -0.140 4.495 4.640 -0.009 0.000 0.190 85 D C 1.991 178.216 176.300 -0.126 0.000 1.001 85 D CA 1.070 55.012 54.000 -0.096 0.000 0.841 85 D CB -0.520 40.327 40.800 0.078 0.000 0.949 85 D HN 0.217 nan 8.370 nan 0.000 0.446 86 L N 0.764 121.997 121.223 0.018 0.000 1.971 86 L HA -0.242 4.092 4.340 -0.009 0.000 0.215 86 L C 2.231 179.049 176.870 -0.086 0.000 1.072 86 L CA 2.030 56.869 54.840 -0.001 0.000 0.758 86 L CB -0.748 41.338 42.059 0.045 0.000 0.889 86 L HN 0.053 nan 8.230 nan 0.000 0.433 87 H N -0.528 118.538 119.070 -0.007 0.000 2.357 87 H HA 0.032 4.583 4.556 -0.008 0.000 0.301 87 H C 2.164 177.365 175.328 -0.211 0.000 1.082 87 H CA 1.511 57.593 56.048 0.057 0.000 1.342 87 H CB -0.558 29.386 29.762 0.302 0.000 1.389 87 H HN 0.537 nan 8.280 nan 0.000 0.511 88 A N 0.493 123.158 122.820 -0.258 0.000 1.877 88 A HA -0.192 4.123 4.320 -0.009 0.000 0.216 88 A C 1.477 178.690 177.584 -0.619 0.000 1.186 88 A CA 1.935 53.511 52.037 -0.769 0.000 0.620 88 A CB -0.262 18.326 19.000 -0.687 0.000 0.822 88 A HN 0.477 nan 8.150 nan 0.000 0.443 89 H N -1.789 117.160 119.070 -0.202 0.000 2.729 89 H HA 0.229 4.781 4.556 -0.008 0.000 0.263 89 H C 1.419 176.673 175.328 -0.124 0.000 0.961 89 H CA 0.871 56.830 56.048 -0.149 0.000 1.217 89 H CB 0.305 30.017 29.762 -0.082 0.000 1.447 89 H HN 0.353 nan 8.280 nan 0.000 0.496 90 K N 0.475 120.862 120.400 -0.021 0.000 2.313 90 K HA 0.227 4.542 4.320 -0.009 0.000 0.215 90 K C 2.263 178.810 176.600 -0.089 0.000 1.109 90 K CA 0.001 56.260 56.287 -0.045 0.000 0.895 90 K CB -0.194 32.280 32.500 -0.043 0.000 1.234 90 K HN 0.077 nan 8.250 nan 0.000 0.463 91 L N 1.279 122.420 121.223 -0.136 0.000 2.017 91 L HA -0.027 4.308 4.340 -0.009 0.000 0.208 91 L C 0.255 177.089 176.870 -0.059 0.000 1.073 91 L CA 0.805 55.564 54.840 -0.136 0.000 0.745 91 L CB -0.607 41.300 42.059 -0.252 0.000 0.894 91 L HN 0.280 nan 8.230 nan 0.000 0.432 92 R N -0.506 119.930 120.500 -0.108 0.000 3.205 92 R HA -0.131 4.203 4.340 -0.009 0.000 0.249 92 R C -0.672 175.710 176.300 0.136 0.000 0.937 92 R CA -0.188 55.839 56.100 -0.121 0.000 0.641 92 R CB -2.482 27.761 30.300 -0.095 0.000 1.114 92 R HN 0.116 nan 8.270 nan 0.000 0.451 93 V N 1.552 121.582 119.914 0.193 0.000 2.470 93 V HA -0.001 4.113 4.120 -0.009 0.000 0.276 93 V C 1.254 177.526 176.094 0.297 0.000 1.040 93 V CA -0.139 62.129 62.300 -0.054 0.000 1.008 93 V CB 1.203 32.838 31.823 -0.314 0.000 0.990 93 V HN 0.276 nan 8.190 nan 0.000 0.477 94 D N 7.323 127.854 120.400 0.219 0.000 2.487 94 D HA 0.014 4.649 4.640 -0.009 0.000 0.243 94 D C -1.481 174.940 176.300 0.203 0.000 1.154 94 D CA -1.098 53.057 54.000 0.258 0.000 0.876 94 D CB 1.814 42.763 40.800 0.249 0.000 1.161 94 D HN 0.274 nan 8.370 nan 0.000 0.478 95 P HA -0.177 nan 4.420 nan 0.000 0.218 95 P C 1.532 178.930 177.300 0.164 0.000 1.146 95 P CA 0.373 63.504 63.100 0.051 0.000 0.820 95 P CB 0.223 31.792 31.700 -0.217 0.000 0.778 96 V N -0.115 119.853 119.914 0.090 0.000 2.469 96 V HA -0.276 3.839 4.120 -0.009 0.000 0.251 96 V C 1.552 177.662 176.094 0.026 0.000 1.064 96 V CA 2.204 64.531 62.300 0.045 0.000 1.066 96 V CB -1.250 30.594 31.823 0.035 0.000 0.667 96 V HN 0.127 nan 8.190 nan 0.000 0.461 97 N N -0.578 118.133 118.700 0.018 0.000 2.453 97 N HA -0.070 4.665 4.740 -0.009 0.000 0.183 97 N C 1.460 176.842 175.510 -0.213 0.000 1.041 97 N CA 1.256 54.233 53.050 -0.122 0.000 0.900 97 N CB -0.266 38.105 38.487 -0.195 0.000 0.961 97 N HN 0.532 nan 8.380 nan 0.000 0.443 98 F N 1.174 121.054 119.950 -0.117 0.000 2.171 98 F HA -0.071 4.448 4.527 -0.012 0.000 0.300 98 F C 2.005 177.736 175.800 -0.115 0.000 1.090 98 F CA 0.946 58.873 58.000 -0.122 0.000 1.293 98 F CB -0.052 38.853 39.000 -0.158 0.000 1.013 98 F HN -0.139 nan 8.300 nan 0.000 0.486 99 K N 0.476 120.907 120.400 0.051 0.000 2.097 99 K HA -0.080 4.235 4.320 -0.009 0.000 0.206 99 K C 2.040 178.581 176.600 -0.097 0.000 1.049 99 K CA 1.080 57.351 56.287 -0.025 0.000 0.933 99 K CB -0.813 31.656 32.500 -0.051 0.000 0.717 99 K HN 0.249 nan 8.250 nan 0.000 0.442 100 L N -0.160 120.935 121.223 -0.213 0.000 2.072 100 L HA -0.088 4.246 4.340 -0.009 0.000 0.205 100 L C 2.173 178.945 176.870 -0.165 0.000 1.079 100 L CA 0.606 55.188 54.840 -0.429 0.000 0.752 100 L CB -0.529 41.154 42.059 -0.626 0.000 0.906 100 L HN 0.125 nan 8.230 nan 0.000 0.436 101 L N -0.457 120.698 121.223 -0.114 0.000 2.027 101 L HA -0.111 4.224 4.340 -0.009 0.000 0.206 101 L C 2.576 179.442 176.870 -0.007 0.000 1.074 101 L CA 1.708 56.509 54.840 -0.066 0.000 0.745 101 L CB -0.598 41.392 42.059 -0.114 0.000 0.898 101 L HN 0.039 nan 8.230 nan 0.000 0.433 102 S N -0.952 114.755 115.700 0.011 0.000 2.374 102 S HA -0.289 4.176 4.470 -0.009 0.000 0.227 102 S C 1.963 176.626 174.600 0.105 0.000 1.037 102 S CA 1.478 59.711 58.200 0.055 0.000 1.024 102 S CB -0.766 62.463 63.200 0.049 0.000 0.861 102 S HN 0.725 nan 8.310 nan 0.000 0.456 103 H N -0.021 119.059 119.070 0.016 0.000 2.321 103 H HA -0.111 4.441 4.556 -0.007 0.000 0.300 103 H C 2.050 177.423 175.328 0.074 0.000 1.087 103 H CA 1.735 57.816 56.048 0.056 0.000 1.319 103 H CB -0.312 29.478 29.762 0.047 0.000 1.379 103 H HN 0.408 nan 8.280 nan 0.000 0.501 104 C N 0.734 119.997 119.300 -0.061 0.000 2.422 104 C HA -0.103 4.352 4.460 -0.009 0.000 0.279 104 C C 2.879 177.805 174.990 -0.107 0.000 1.305 104 C CA 0.223 59.170 59.018 -0.118 0.000 1.757 104 C CB -1.047 26.697 27.740 0.006 0.000 1.962 104 C HN 0.496 nan 8.230 nan 0.000 0.499 105 L N -0.147 121.056 121.223 -0.034 0.000 2.093 105 L HA -0.015 4.319 4.340 -0.009 0.000 0.208 105 L C 2.222 179.090 176.870 -0.002 0.000 1.085 105 L CA 1.542 56.395 54.840 0.022 0.000 0.755 105 L CB -1.075 41.036 42.059 0.088 0.000 0.904 105 L HN 0.190 nan 8.230 nan 0.000 0.435 106 L N -1.668 119.550 121.223 -0.008 0.000 2.109 106 L HA -0.114 4.221 4.340 -0.009 0.000 0.207 106 L C 2.391 179.095 176.870 -0.277 0.000 1.086 106 L CA 1.221 56.050 54.840 -0.019 0.000 0.760 106 L CB -0.460 41.681 42.059 0.137 0.000 0.910 106 L HN 0.017 nan 8.230 nan 0.000 0.437 107 V N -1.165 118.580 119.914 -0.282 0.000 2.261 107 V HA -0.302 3.812 4.120 -0.009 0.000 0.246 107 V C 2.419 178.317 176.094 -0.326 0.000 1.047 107 V CA 2.206 64.305 62.300 -0.334 0.000 1.015 107 V CB -1.076 30.544 31.823 -0.338 0.000 0.642 107 V HN 0.472 nan 8.190 nan 0.000 0.446 108 T N 0.711 115.124 114.554 -0.235 0.000 2.635 108 T HA -0.207 4.137 4.350 -0.009 0.000 0.267 108 T C 1.902 176.437 174.700 -0.276 0.000 1.040 108 T CA 1.868 63.856 62.100 -0.186 0.000 1.156 108 T CB -0.394 68.409 68.868 -0.108 0.000 0.863 108 T HN 0.285 nan 8.240 nan 0.000 0.430 109 L N 0.637 121.675 121.223 -0.308 0.000 2.046 109 L HA -0.088 4.246 4.340 -0.009 0.000 0.208 109 L C 3.061 179.596 176.870 -0.557 0.000 1.077 109 L CA 1.184 55.815 54.840 -0.349 0.000 0.747 109 L CB -0.695 41.286 42.059 -0.130 0.000 0.896 109 L HN 0.259 nan 8.230 nan 0.000 0.432 110 A N 0.036 122.282 122.820 -0.956 0.000 1.933 110 A HA -0.174 4.141 4.320 -0.009 0.000 0.218 110 A C 2.489 179.740 177.584 -0.556 0.000 1.175 110 A CA 1.732 53.053 52.037 -1.193 0.000 0.628 110 A CB -0.627 17.576 19.000 -1.327 0.000 0.814 110 A HN 0.413 nan 8.150 nan 0.000 0.444 111 A N -1.861 120.673 122.820 -0.476 0.000 2.015 111 A HA -0.110 4.204 4.320 -0.009 0.000 0.219 111 A C 1.961 179.207 177.584 -0.564 0.000 1.163 111 A CA 1.412 53.181 52.037 -0.446 0.000 0.646 111 A CB -0.607 18.133 19.000 -0.434 0.000 0.806 111 A HN 0.684 nan 8.150 nan 0.000 0.448 112 H N -1.621 117.217 119.070 -0.386 0.000 2.639 112 H HA 0.304 4.854 4.556 -0.010 0.000 0.267 112 H C 0.003 175.191 175.328 -0.234 0.000 0.958 112 H CA 0.414 56.244 56.048 -0.365 0.000 1.221 112 H CB 0.418 29.735 29.762 -0.741 0.000 1.446 112 H HN 0.325 nan 8.280 nan 0.000 0.512 113 L N 2.856 124.005 121.223 -0.123 0.000 2.892 113 L HA 0.202 4.537 4.340 -0.009 0.000 0.251 113 L C -1.617 175.254 176.870 0.002 0.000 1.339 113 L CA -1.297 53.525 54.840 -0.031 0.000 0.900 113 L CB 1.107 43.179 42.059 0.022 0.000 1.246 113 L HN -0.067 nan 8.230 nan 0.000 0.524 114 P HA -0.269 nan 4.420 nan 0.000 0.216 114 P C 1.466 178.797 177.300 0.053 0.000 1.154 114 P CA 1.799 64.899 63.100 -0.001 0.000 0.865 114 P CB 0.461 32.140 31.700 -0.034 0.000 0.789 115 A N 0.536 123.380 122.820 0.039 0.000 1.929 115 A HA -0.131 4.183 4.320 -0.009 0.000 0.216 115 A C 2.048 179.671 177.584 0.064 0.000 1.176 115 A CA 1.254 53.318 52.037 0.045 0.000 0.628 115 A CB -0.696 18.320 19.000 0.027 0.000 0.816 115 A HN 0.194 nan 8.150 nan 0.000 0.444 116 E N -1.298 118.953 120.200 0.085 0.000 2.442 116 E HA 0.027 4.372 4.350 -0.009 0.000 0.195 116 E C -0.174 176.514 176.600 0.146 0.000 1.030 116 E CA -0.066 56.392 56.400 0.096 0.000 0.869 116 E CB -0.223 29.536 29.700 0.099 0.000 0.857 116 E HN 0.545 nan 8.360 nan 0.000 0.505 117 F N 3.076 123.029 119.950 0.006 0.000 2.573 117 F HA 0.172 4.689 4.527 -0.015 0.000 0.349 117 F C 0.097 175.916 175.800 0.032 0.000 1.213 117 F CA -0.041 57.965 58.000 0.010 0.000 1.300 117 F CB 0.124 39.104 39.000 -0.034 0.000 1.661 117 F HN -0.329 nan 8.300 nan 0.000 0.616 118 T N 4.482 118.983 114.554 -0.089 0.000 2.882 118 T HA 0.146 4.491 4.350 -0.009 0.000 0.287 118 T C -1.343 173.250 174.700 -0.179 0.000 1.014 118 T CA -1.141 60.906 62.100 -0.089 0.000 1.049 118 T CB 1.503 70.344 68.868 -0.044 0.000 1.001 118 T HN 0.185 nan 8.240 nan 0.000 0.525 119 P HA -0.134 nan 4.420 nan 0.000 0.214 119 P C 1.303 178.525 177.300 -0.130 0.000 1.163 119 P CA 1.310 64.348 63.100 -0.104 0.000 0.889 119 P CB -0.037 31.625 31.700 -0.064 0.000 0.790 120 A N -0.660 122.105 122.820 -0.093 0.000 1.865 120 A HA -0.191 4.124 4.320 -0.009 0.000 0.217 120 A C 2.392 179.927 177.584 -0.082 0.000 1.191 120 A CA 2.290 54.282 52.037 -0.075 0.000 0.623 120 A CB -1.770 17.202 19.000 -0.048 0.000 0.826 120 A HN 0.053 nan 8.150 nan 0.000 0.444 121 V N -0.379 119.474 119.914 -0.103 0.000 2.307 121 V HA -0.301 3.813 4.120 -0.009 0.000 0.245 121 V C 2.427 178.435 176.094 -0.145 0.000 1.045 121 V CA 2.302 64.546 62.300 -0.095 0.000 1.024 121 V CB -1.161 30.625 31.823 -0.062 0.000 0.651 121 V HN 0.860 nan 8.190 nan 0.000 0.449 122 H N 0.336 119.080 119.070 -0.542 0.000 2.319 122 H HA -0.245 4.318 4.556 0.012 0.000 0.297 122 H C 2.252 177.463 175.328 -0.194 0.000 1.097 122 H CA 1.633 57.285 56.048 -0.661 0.000 1.285 122 H CB 0.060 29.299 29.762 -0.873 0.000 1.368 122 H HN 0.421 nan 8.280 nan 0.000 0.495 123 A N 0.149 122.916 122.820 -0.089 0.000 1.883 123 A HA -0.186 4.129 4.320 -0.009 0.000 0.217 123 A C 2.623 180.213 177.584 0.011 0.000 1.186 123 A CA 1.930 53.917 52.037 -0.083 0.000 0.624 123 A CB -0.844 18.090 19.000 -0.111 0.000 0.822 123 A HN 0.519 nan 8.150 nan 0.000 0.444 124 S N -0.217 115.495 115.700 0.019 0.000 2.368 124 S HA -0.054 4.411 4.470 -0.009 0.000 0.224 124 S C 1.839 176.517 174.600 0.130 0.000 1.029 124 S CA 1.325 59.557 58.200 0.053 0.000 0.988 124 S CB -0.428 62.785 63.200 0.022 0.000 0.838 124 S HN 0.480 nan 8.310 nan 0.000 0.462 125 L N 1.076 122.393 121.223 0.157 0.000 2.046 125 L HA -0.158 4.177 4.340 -0.009 0.000 0.208 125 L C 2.399 179.442 176.870 0.288 0.000 1.077 125 L CA 1.470 56.471 54.840 0.269 0.000 0.747 125 L CB -0.534 41.708 42.059 0.305 0.000 0.896 125 L HN 0.268 nan 8.230 nan 0.000 0.432 126 D N 0.076 120.616 120.400 0.233 0.000 2.117 126 D HA -0.196 4.439 4.640 -0.009 0.000 0.197 126 D C 2.148 178.520 176.300 0.120 0.000 0.987 126 D CA 1.386 55.499 54.000 0.189 0.000 0.829 126 D CB 0.189 41.103 40.800 0.190 0.000 0.961 126 D HN 0.128 nan 8.370 nan 0.000 0.460 127 K N -0.843 119.622 120.400 0.108 0.000 2.097 127 K HA -0.091 4.224 4.320 -0.009 0.000 0.205 127 K C 2.005 178.658 176.600 0.088 0.000 1.050 127 K CA 0.723 57.053 56.287 0.071 0.000 0.938 127 K CB -0.301 32.234 32.500 0.058 0.000 0.718 127 K HN 0.166 nan 8.250 nan 0.000 0.442 128 F N 2.105 122.056 119.950 0.002 0.000 2.069 128 F HA -0.190 4.329 4.527 -0.013 0.000 0.298 128 F C 1.708 177.492 175.800 -0.027 0.000 1.113 128 F CA 1.470 59.459 58.000 -0.018 0.000 1.214 128 F CB -0.365 38.625 39.000 -0.016 0.000 0.978 128 F HN -0.122 nan 8.300 nan 0.000 0.474 129 L N -0.209 120.904 121.223 -0.183 0.000 2.201 129 L HA -0.149 4.185 4.340 -0.009 0.000 0.212 129 L C 2.705 179.447 176.870 -0.214 0.000 1.105 129 L CA 0.963 55.638 54.840 -0.276 0.000 0.775 129 L CB -1.104 40.939 42.059 -0.026 0.000 0.913 129 L HN 0.289 nan 8.230 nan 0.000 0.440 130 A N 0.044 122.790 122.820 -0.124 0.000 1.929 130 A HA -0.156 4.159 4.320 -0.009 0.000 0.216 130 A C 2.493 179.982 177.584 -0.159 0.000 1.176 130 A CA 1.739 53.712 52.037 -0.107 0.000 0.628 130 A CB -0.446 18.521 19.000 -0.055 0.000 0.816 130 A HN 0.487 nan 8.150 nan 0.000 0.444 131 S N -0.352 115.238 115.700 -0.182 0.000 2.414 131 S HA -0.061 4.404 4.470 -0.009 0.000 0.227 131 S C 1.716 176.166 174.600 -0.250 0.000 1.022 131 S CA 1.060 59.152 58.200 -0.180 0.000 0.958 131 S CB -0.701 62.430 63.200 -0.116 0.000 0.797 131 S HN 0.215 nan 8.310 nan 0.000 0.493 132 V N 2.612 122.302 119.914 -0.373 0.000 2.261 132 V HA -0.183 3.932 4.120 -0.009 0.000 0.246 132 V C 2.780 178.699 176.094 -0.291 0.000 1.047 132 V CA 2.244 64.319 62.300 -0.375 0.000 1.015 132 V CB -1.157 30.346 31.823 -0.533 0.000 0.642 132 V HN 0.539 nan 8.190 nan 0.000 0.446 133 S N -0.482 115.060 115.700 -0.263 0.000 2.383 133 S HA -0.225 4.240 4.470 -0.009 0.000 0.229 133 S C 2.030 176.344 174.600 -0.476 0.000 1.030 133 S CA 1.959 59.965 58.200 -0.325 0.000 1.002 133 S CB -0.496 62.610 63.200 -0.157 0.000 0.829 133 S HN 0.677 nan 8.310 nan 0.000 0.467 134 T N 2.190 116.551 114.554 -0.323 0.000 2.708 134 T HA -0.050 4.294 4.350 -0.009 0.000 0.266 134 T C 1.983 176.518 174.700 -0.274 0.000 1.037 134 T CA 1.249 63.180 62.100 -0.282 0.000 1.146 134 T CB -0.434 68.321 68.868 -0.188 0.000 0.865 134 T HN 0.191 nan 8.240 nan 0.000 0.435 135 V N 1.682 121.453 119.914 -0.238 0.000 2.287 135 V HA -0.122 3.992 4.120 -0.009 0.000 0.248 135 V C 2.476 178.439 176.094 -0.219 0.000 1.053 135 V CA 1.530 63.718 62.300 -0.188 0.000 1.027 135 V CB -0.666 31.065 31.823 -0.153 0.000 0.646 135 V HN 0.456 nan 8.190 nan 0.000 0.447 136 L N 0.585 121.620 121.223 -0.313 0.000 2.275 136 L HA -0.107 4.228 4.340 -0.009 0.000 0.215 136 L C 2.262 178.897 176.870 -0.390 0.000 1.119 136 L CA 1.870 56.501 54.840 -0.348 0.000 0.790 136 L CB -0.750 41.033 42.059 -0.459 0.000 0.919 136 L HN 0.615 nan 8.230 nan 0.000 0.443 137 T N -5.506 108.712 114.554 -0.559 0.000 3.054 137 T HA 0.040 4.384 4.350 -0.009 0.000 0.255 137 T C 1.720 176.244 174.700 -0.293 0.000 1.035 137 T CA 0.370 62.065 62.100 -0.675 0.000 0.941 137 T CB 0.142 68.373 68.868 -1.061 0.000 1.026 137 T HN 0.287 nan 8.240 nan 0.000 0.533 138 S N 1.980 117.575 115.700 -0.175 0.000 2.442 138 S HA -0.004 4.460 4.470 -0.009 0.000 0.236 138 S C 1.456 176.054 174.600 -0.004 0.000 1.007 138 S CA 0.423 58.569 58.200 -0.091 0.000 0.965 138 S CB -0.462 62.686 63.200 -0.087 0.000 0.773 138 S HN 0.596 nan 8.310 nan 0.000 0.504 139 K N -0.434 119.998 120.400 0.053 0.000 2.455 139 K HA 0.306 4.621 4.320 -0.009 0.000 0.206 139 K C 0.191 176.859 176.600 0.114 0.000 1.027 139 K CA -0.266 56.055 56.287 0.056 0.000 1.113 139 K CB 0.060 32.542 32.500 -0.030 0.000 0.850 139 K HN 0.201 nan 8.250 nan 0.000 0.503 140 Y N 1.939 122.194 120.300 -0.075 0.000 2.333 140 Y HA -0.138 4.409 4.550 -0.006 0.000 0.290 140 Y C 0.944 176.854 175.900 0.016 0.000 1.144 140 Y CA 0.764 58.843 58.100 -0.035 0.000 1.228 140 Y CB 0.067 38.504 38.460 -0.039 0.000 0.985 140 Y HN 0.131 nan 8.280 nan 0.000 0.542 141 R N 0.000 120.596 120.500 0.160 0.000 2.786 141 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 141 R CA 0.000 56.160 56.100 0.101 0.000 0.921 141 R CB 0.000 30.352 30.300 0.088 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535