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 3pi8_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA VHASLDKFLA NVSTVLTSKY 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 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 1 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 2 L N 5.247 126.476 121.223 0.009 0.000 2.305 2 L HA 0.676 5.013 4.340 -0.004 0.000 0.281 2 L C 0.991 177.865 176.870 0.006 0.000 1.085 2 L CA 0.060 54.911 54.840 0.017 0.000 0.813 2 L CB 1.681 43.762 42.059 0.037 0.000 1.157 2 L HN 0.988 nan 8.230 nan 0.000 0.436 3 S N 1.997 117.698 115.700 0.002 0.000 2.634 3 S HA 0.355 4.823 4.470 -0.004 0.000 0.261 3 S C 1.206 175.803 174.600 -0.005 0.000 1.271 3 S CA -0.140 58.058 58.200 -0.004 0.000 0.985 3 S CB 1.496 64.692 63.200 -0.006 0.000 0.968 3 S HN 0.685 nan 8.310 nan 0.000 0.568 4 A N 1.159 123.975 122.820 -0.007 0.000 1.940 4 A HA 0.107 4.425 4.320 -0.004 0.000 0.219 4 A C 2.389 179.965 177.584 -0.013 0.000 1.176 4 A CA 1.914 53.945 52.037 -0.010 0.000 0.631 4 A CB -1.733 17.261 19.000 -0.009 0.000 0.814 4 A HN 1.319 nan 8.150 nan 0.000 0.446 5 A N 0.071 122.884 122.820 -0.012 0.000 1.877 5 A HA -0.199 4.119 4.320 -0.004 0.000 0.216 5 A C 1.818 179.392 177.584 -0.017 0.000 1.186 5 A CA 1.850 53.879 52.037 -0.014 0.000 0.620 5 A CB -0.643 18.350 19.000 -0.013 0.000 0.822 5 A HN 0.469 nan 8.150 nan 0.000 0.443 6 D N -0.062 120.330 120.400 -0.013 0.000 2.116 6 D HA -0.167 4.471 4.640 -0.004 0.000 0.193 6 D C 1.940 178.224 176.300 -0.026 0.000 0.998 6 D CA 1.646 55.639 54.000 -0.011 0.000 0.836 6 D CB -0.311 40.493 40.800 0.007 0.000 0.951 6 D HN 0.517 nan 8.370 nan 0.000 0.449 7 K N 0.176 120.561 120.400 -0.026 0.000 2.032 7 K HA -0.091 4.226 4.320 -0.004 0.000 0.209 7 K C 2.241 178.806 176.600 -0.058 0.000 1.048 7 K CA 1.273 57.533 56.287 -0.046 0.000 0.927 7 K CB -0.392 32.090 32.500 -0.030 0.000 0.712 7 K HN 0.125 nan 8.250 nan 0.000 0.441 8 G N 1.517 110.295 108.800 -0.037 0.000 2.422 8 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.218 8 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.218 8 G C 1.355 176.237 174.900 -0.029 0.000 1.146 8 G CA 0.721 45.803 45.100 -0.030 0.000 0.769 8 G HN 0.187 nan 8.290 nan 0.000 0.547 9 N N 0.287 118.968 118.700 -0.032 0.000 2.166 9 N HA -0.090 4.648 4.740 -0.004 0.000 0.186 9 N C 2.355 177.843 175.510 -0.037 0.000 1.019 9 N CA 1.017 54.050 53.050 -0.029 0.000 0.856 9 N CB -0.408 38.060 38.487 -0.032 0.000 0.993 9 N HN 0.200 nan 8.380 nan 0.000 0.426 10 V N 1.642 121.504 119.914 -0.087 0.000 2.270 10 V HA -0.202 3.916 4.120 -0.004 0.000 0.245 10 V C 2.152 178.175 176.094 -0.118 0.000 1.043 10 V CA 1.513 63.702 62.300 -0.184 0.000 1.014 10 V CB -0.359 31.216 31.823 -0.414 0.000 0.645 10 V HN 0.306 nan 8.190 nan 0.000 0.447 11 K N 0.439 120.781 120.400 -0.097 0.000 2.032 11 K HA -0.179 4.139 4.320 -0.004 0.000 0.209 11 K C 2.315 178.942 176.600 0.045 0.000 1.048 11 K CA 1.636 57.911 56.287 -0.019 0.000 0.927 11 K CB -0.505 31.976 32.500 -0.032 0.000 0.712 11 K HN 0.468 nan 8.250 nan 0.000 0.441 12 A N 1.601 124.435 122.820 0.024 0.000 1.877 12 A HA -0.125 4.192 4.320 -0.004 0.000 0.216 12 A C 2.412 180.037 177.584 0.068 0.000 1.186 12 A CA 1.919 53.978 52.037 0.036 0.000 0.620 12 A CB -0.743 18.268 19.000 0.019 0.000 0.822 12 A HN 0.350 nan 8.150 nan 0.000 0.443 13 A N -1.747 121.128 122.820 0.091 0.000 1.898 13 A HA -0.168 4.149 4.320 -0.004 0.000 0.216 13 A C 2.156 179.870 177.584 0.216 0.000 1.181 13 A CA 1.250 53.376 52.037 0.148 0.000 0.620 13 A CB -0.866 18.230 19.000 0.160 0.000 0.819 13 A HN 0.823 nan 8.150 nan 0.000 0.442 14 W N 0.622 121.917 121.300 -0.008 0.000 2.402 14 W HA -0.109 4.550 4.660 -0.002 0.000 0.286 14 W C 2.115 178.636 176.519 0.004 0.000 1.221 14 W CA 1.119 58.464 57.345 0.000 0.000 1.257 14 W CB -0.190 29.234 29.460 -0.061 0.000 1.120 14 W HN 0.424 nan 8.180 nan 0.000 0.551 15 G N 0.765 109.617 108.800 0.087 0.000 2.418 15 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.217 15 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.217 15 G C 1.608 176.477 174.900 -0.051 0.000 1.158 15 G CA 0.755 45.851 45.100 -0.007 0.000 0.771 15 G HN -0.008 nan 8.290 nan 0.000 0.545 16 K N 0.335 120.732 120.400 -0.006 0.000 2.057 16 K HA 0.004 4.322 4.320 -0.004 0.000 0.207 16 K C 2.725 179.313 176.600 -0.019 0.000 1.049 16 K CA 0.683 56.975 56.287 0.009 0.000 0.931 16 K CB -0.824 31.714 32.500 0.063 0.000 0.714 16 K HN 0.254 nan 8.250 nan 0.000 0.440 17 V N 0.261 120.121 119.914 -0.090 0.000 2.255 17 V HA -0.229 3.889 4.120 -0.004 0.000 0.247 17 V C 1.874 177.768 176.094 -0.333 0.000 1.051 17 V CA 1.857 64.037 62.300 -0.200 0.000 1.018 17 V CB -1.236 30.290 31.823 -0.496 0.000 0.641 17 V HN 0.629 nan 8.190 nan 0.000 0.445 18 G N 0.063 108.614 108.800 -0.415 0.000 2.651 18 G HA2 -0.351 3.606 3.960 -0.004 0.000 0.315 18 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.315 18 G C 1.078 175.724 174.900 -0.423 0.000 1.258 18 G CA 0.504 45.390 45.100 -0.356 0.000 1.002 18 G HN 1.057 nan 8.290 nan 0.000 0.551 19 G N -1.170 107.366 108.800 -0.440 0.000 2.535 19 G HA2 -0.005 3.952 3.960 -0.004 0.000 0.218 19 G HA3 -0.005 3.952 3.960 -0.004 0.000 0.218 19 G C 1.198 175.773 174.900 -0.541 0.000 1.122 19 G CA 1.584 46.413 45.100 -0.451 0.000 0.769 19 G HN 0.817 nan 8.290 nan 0.000 0.549 20 H N 0.131 118.913 119.070 -0.479 0.000 2.539 20 H HA 0.294 4.847 4.556 -0.004 0.000 0.267 20 H C 2.561 177.350 175.328 -0.898 0.000 0.982 20 H CA 0.379 55.963 56.048 -0.773 0.000 1.146 20 H CB -0.092 28.982 29.762 -1.147 0.000 1.382 20 H HN 0.378 nan 8.280 nan 0.000 0.577 21 A N 1.475 123.968 122.820 -0.546 0.000 1.917 21 A HA -0.205 4.113 4.320 -0.004 0.000 0.219 21 A C 2.697 180.182 177.584 -0.165 0.000 1.182 21 A CA 1.874 53.660 52.037 -0.418 0.000 0.633 21 A CB -0.738 18.037 19.000 -0.375 0.000 0.819 21 A HN 0.437 nan 8.150 nan 0.000 0.448 22 A N -0.487 122.248 122.820 -0.142 0.000 1.858 22 A HA -0.216 4.101 4.320 -0.004 0.000 0.216 22 A C 2.084 179.653 177.584 -0.024 0.000 1.190 22 A CA 1.911 53.921 52.037 -0.046 0.000 0.617 22 A CB -0.686 18.288 19.000 -0.044 0.000 0.827 22 A HN 0.692 nan 8.150 nan 0.000 0.443 23 E N -1.320 118.829 120.200 -0.086 0.000 2.058 23 E HA -0.245 4.103 4.350 -0.004 0.000 0.194 23 E C 1.826 178.510 176.600 0.140 0.000 0.997 23 E CA 1.711 58.106 56.400 -0.009 0.000 0.801 23 E CB -0.294 29.362 29.700 -0.072 0.000 0.746 23 E HN 0.681 nan 8.360 nan 0.000 0.450 24 Y N 0.064 120.326 120.300 -0.064 0.000 2.293 24 Y HA 0.042 4.589 4.550 -0.004 0.000 0.291 24 Y C 2.481 178.403 175.900 0.036 0.000 1.137 24 Y CA 0.839 58.916 58.100 -0.040 0.000 1.202 24 Y CB -1.297 37.122 38.460 -0.069 0.000 0.990 24 Y HN 0.168 nan 8.280 nan 0.000 0.537 25 G N -0.043 108.880 108.800 0.205 0.000 2.446 25 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.217 25 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.217 25 G C 1.979 176.943 174.900 0.106 0.000 1.168 25 G CA 1.413 46.607 45.100 0.156 0.000 0.771 25 G HN 0.455 nan 8.290 nan 0.000 0.551 26 A N 0.451 123.334 122.820 0.106 0.000 1.898 26 A HA 0.014 4.332 4.320 -0.004 0.000 0.216 26 A C 2.168 179.803 177.584 0.085 0.000 1.181 26 A CA 1.958 54.057 52.037 0.102 0.000 0.620 26 A CB -0.471 18.593 19.000 0.107 0.000 0.819 26 A HN 0.472 nan 8.150 nan 0.000 0.442 27 E N -0.051 120.208 120.200 0.099 0.000 2.110 27 E HA -0.141 4.207 4.350 -0.004 0.000 0.193 27 E C 2.139 178.746 176.600 0.012 0.000 0.988 27 E CA 0.984 57.424 56.400 0.066 0.000 0.804 27 E CB -0.238 29.530 29.700 0.114 0.000 0.745 27 E HN 0.534 nan 8.360 nan 0.000 0.458 28 A N 1.117 123.952 122.820 0.025 0.000 1.883 28 A HA -0.180 4.138 4.320 -0.004 0.000 0.217 28 A C 2.207 179.730 177.584 -0.101 0.000 1.186 28 A CA 1.260 53.283 52.037 -0.022 0.000 0.624 28 A CB -0.724 18.291 19.000 0.024 0.000 0.822 28 A HN 0.306 nan 8.150 nan 0.000 0.444 29 L N -0.789 120.361 121.223 -0.121 0.000 2.017 29 L HA -0.198 4.140 4.340 -0.004 0.000 0.208 29 L C 2.794 179.450 176.870 -0.356 0.000 1.073 29 L CA 1.730 56.367 54.840 -0.338 0.000 0.745 29 L CB -0.475 41.481 42.059 -0.172 0.000 0.894 29 L HN 0.515 nan 8.230 nan 0.000 0.432 30 E N 0.619 120.784 120.200 -0.059 0.000 2.077 30 E HA -0.236 4.112 4.350 -0.004 0.000 0.193 30 E C 2.321 178.899 176.600 -0.037 0.000 0.989 30 E CA 1.347 57.767 56.400 0.033 0.000 0.800 30 E CB 0.069 29.760 29.700 -0.015 0.000 0.746 30 E HN 0.415 nan 8.360 nan 0.000 0.452 31 R N -0.114 120.335 120.500 -0.085 0.000 2.081 31 R HA -0.089 4.249 4.340 -0.004 0.000 0.235 31 R C 2.568 178.821 176.300 -0.078 0.000 1.131 31 R CA 1.562 57.605 56.100 -0.095 0.000 0.960 31 R CB -0.323 29.915 30.300 -0.103 0.000 0.856 31 R HN 0.285 nan 8.270 nan 0.000 0.436 32 M N 0.039 119.583 119.600 -0.093 0.000 2.086 32 M HA -0.168 4.310 4.480 -0.004 0.000 0.261 32 M C 1.421 177.747 176.300 0.042 0.000 1.067 32 M CA 1.812 57.115 55.300 0.006 0.000 1.116 32 M CB -0.058 32.433 32.600 -0.181 0.000 1.348 32 M HN 0.008 nan 8.290 nan 0.000 0.407 33 F N 0.455 120.436 119.950 0.052 0.000 2.171 33 F HA -0.189 4.336 4.527 -0.004 0.000 0.300 33 F C 2.265 178.067 175.800 0.003 0.000 1.090 33 F CA 1.136 59.157 58.000 0.035 0.000 1.293 33 F CB -1.034 37.961 39.000 -0.008 0.000 1.013 33 F HN 0.181 nan 8.300 nan 0.000 0.486 34 L N -1.171 120.125 121.223 0.122 0.000 2.023 34 L HA -0.172 4.165 4.340 -0.004 0.000 0.205 34 L C 2.416 179.233 176.870 -0.089 0.000 1.073 34 L CA 1.375 56.220 54.840 0.008 0.000 0.745 34 L CB -0.536 41.495 42.059 -0.047 0.000 0.900 34 L HN 0.071 nan 8.230 nan 0.000 0.435 35 S N -0.581 114.980 115.700 -0.231 0.000 2.387 35 S HA -0.033 4.434 4.470 -0.004 0.000 0.226 35 S C 0.325 174.521 174.600 -0.672 0.000 1.026 35 S CA 0.867 58.725 58.200 -0.571 0.000 0.972 35 S CB -0.059 62.576 63.200 -0.941 0.000 0.814 35 S HN 0.256 nan 8.310 nan 0.000 0.477 36 F N 0.816 120.810 119.950 0.073 0.000 2.449 36 F HA 0.405 4.931 4.527 -0.002 0.000 0.344 36 F C -2.365 173.513 175.800 0.130 0.000 1.180 36 F CA -2.526 55.526 58.000 0.087 0.000 1.209 36 F CB 0.903 39.948 39.000 0.074 0.000 1.440 36 F HN -0.022 nan 8.300 nan 0.000 0.526 37 P HA -0.115 nan 4.420 nan 0.000 0.228 37 P C 1.637 179.068 177.300 0.218 0.000 1.151 37 P CA 1.240 64.460 63.100 0.200 0.000 0.770 37 P CB -0.134 31.636 31.700 0.117 0.000 0.786 38 T N -4.062 110.630 114.554 0.229 0.000 2.995 38 T HA -0.128 4.220 4.350 -0.004 0.000 0.269 38 T C 1.735 176.610 174.700 0.292 0.000 1.091 38 T CA 1.689 63.914 62.100 0.208 0.000 1.128 38 T CB -1.708 67.265 68.868 0.175 0.000 0.891 38 T HN 0.219 nan 8.240 nan 0.000 0.492 39 T N 0.535 115.311 114.554 0.370 0.000 2.881 39 T HA -0.039 4.309 4.350 -0.004 0.000 0.270 39 T C 1.812 176.905 174.700 0.656 0.000 1.068 39 T CA 0.946 63.342 62.100 0.493 0.000 1.131 39 T CB -0.539 68.552 68.868 0.371 0.000 0.871 39 T HN 0.442 nan 8.240 nan 0.000 0.479 40 K N 1.320 122.017 120.400 0.494 0.000 2.280 40 K HA -0.071 4.247 4.320 -0.004 0.000 0.202 40 K C 2.619 179.341 176.600 0.204 0.000 1.047 40 K CA 1.652 58.084 56.287 0.242 0.000 0.942 40 K CB -0.482 32.044 32.500 0.044 0.000 0.739 40 K HN 0.706 nan 8.250 nan 0.000 0.457 41 T N -2.030 112.631 114.554 0.178 0.000 3.007 41 T HA -0.135 4.213 4.350 -0.004 0.000 0.270 41 T C 1.547 176.187 174.700 -0.100 0.000 1.107 41 T CA 0.779 62.887 62.100 0.013 0.000 1.118 41 T CB -0.324 68.503 68.868 -0.068 0.000 0.889 41 T HN 0.179 nan 8.240 nan 0.000 0.506 42 Y N 0.361 120.698 120.300 0.062 0.000 2.509 42 Y HA 0.304 4.851 4.550 -0.005 0.000 0.293 42 Y C 0.555 176.181 175.900 -0.457 0.000 1.133 42 Y CA 0.025 58.020 58.100 -0.175 0.000 1.283 42 Y CB -0.022 38.315 38.460 -0.206 0.000 1.001 42 Y HN 0.262 nan 8.280 nan 0.000 0.555 43 F N 0.160 120.098 119.950 -0.020 0.000 2.679 43 F HA 0.329 4.854 4.527 -0.003 0.000 0.354 43 F C -1.822 173.875 175.800 -0.172 0.000 1.423 43 F CA -2.335 55.492 58.000 -0.289 0.000 1.141 43 F CB 0.531 39.146 39.000 -0.642 0.000 1.168 43 F HN -0.110 nan 8.300 nan 0.000 0.530 44 P HA -0.165 nan 4.420 nan 0.000 0.225 44 P C 1.343 178.745 177.300 0.169 0.000 1.156 44 P CA 1.508 64.675 63.100 0.111 0.000 0.787 44 P CB -0.121 31.622 31.700 0.071 0.000 0.802 45 H N -2.529 116.596 119.070 0.092 0.000 2.535 45 H HA 0.112 4.666 4.556 -0.004 0.000 0.273 45 H C 0.448 175.954 175.328 0.296 0.000 0.983 45 H CA -0.304 55.838 56.048 0.157 0.000 1.238 45 H CB -1.081 28.767 29.762 0.143 0.000 1.412 45 H HN -0.007 nan 8.280 nan 0.000 0.562 46 F N 2.509 122.237 119.950 -0.371 0.000 2.410 46 F HA 0.169 4.694 4.527 -0.003 0.000 0.334 46 F C 0.553 176.262 175.800 -0.153 0.000 1.134 46 F CA -1.150 56.684 58.000 -0.276 0.000 1.227 46 F CB 0.710 39.532 39.000 -0.296 0.000 1.194 46 F HN 0.059 nan 8.300 nan 0.000 0.571 47 D N 2.416 122.800 120.400 -0.027 0.000 2.316 47 D HA 0.258 4.895 4.640 -0.004 0.000 0.245 47 D C 0.112 176.381 176.300 -0.051 0.000 1.171 47 D CA 0.079 54.054 54.000 -0.040 0.000 0.856 47 D CB 0.435 41.198 40.800 -0.062 0.000 1.090 47 D HN 0.446 nan 8.370 nan 0.000 0.476 48 L N 2.426 123.611 121.223 -0.064 0.000 2.700 48 L HA 0.217 4.555 4.340 -0.004 0.000 0.234 48 L C 0.613 177.457 176.870 -0.043 0.000 1.156 48 L CA -0.360 54.407 54.840 -0.120 0.000 0.946 48 L CB -0.046 41.834 42.059 -0.298 0.000 1.216 48 L HN 0.249 nan 8.230 nan 0.000 0.493 49 S N -0.704 114.991 115.700 -0.009 0.000 2.550 49 S HA -0.103 4.364 4.470 -0.004 0.000 0.285 49 S C 0.281 174.942 174.600 0.103 0.000 1.326 49 S CA -0.115 58.104 58.200 0.033 0.000 1.037 49 S CB 0.078 63.285 63.200 0.013 0.000 0.838 49 S HN 0.341 nan 8.310 nan 0.000 0.519 50 H N 0.206 119.278 119.070 0.003 0.000 2.964 50 H HA 0.315 4.869 4.556 -0.004 0.000 0.328 50 H C 1.467 176.801 175.328 0.010 0.000 1.030 50 H CA 0.495 56.553 56.048 0.016 0.000 1.445 50 H CB -0.075 29.695 29.762 0.014 0.000 1.449 50 H HN 0.939 nan 8.280 nan 0.000 0.581 51 G N 3.368 112.342 108.800 0.289 0.000 2.148 51 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.254 51 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.254 51 G C 0.383 175.300 174.900 0.028 0.000 0.981 51 G CA 0.526 45.627 45.100 0.001 0.000 0.670 51 G HN 0.778 nan 8.290 nan 0.000 0.528 52 S N 0.180 115.916 115.700 0.061 0.000 2.575 52 S HA 0.440 4.908 4.470 -0.004 0.000 0.295 52 S C 1.933 176.527 174.600 -0.009 0.000 1.267 52 S CA 0.746 58.949 58.200 0.006 0.000 1.074 52 S CB 0.731 63.929 63.200 -0.004 0.000 0.829 52 S HN 1.696 nan 8.310 nan 0.000 0.497 53 A N 4.845 127.640 122.820 -0.042 0.000 1.972 53 A HA -0.115 4.203 4.320 -0.004 0.000 0.219 53 A C 2.177 179.715 177.584 -0.076 0.000 1.169 53 A CA 1.592 53.602 52.037 -0.044 0.000 0.635 53 A CB -0.591 18.380 19.000 -0.048 0.000 0.810 53 A HN 0.951 nan 8.150 nan 0.000 0.446 54 Q N -0.575 119.121 119.800 -0.173 0.000 2.046 54 Q HA -0.116 4.222 4.340 -0.004 0.000 0.200 54 Q C 2.187 178.063 176.000 -0.207 0.000 0.975 54 Q CA 1.664 57.253 55.803 -0.357 0.000 0.836 54 Q CB -0.335 27.943 28.738 -0.766 0.000 0.896 54 Q HN 0.491 nan 8.270 nan 0.000 0.428 55 V N 1.570 121.448 119.914 -0.060 0.000 2.287 55 V HA -0.314 3.804 4.120 -0.004 0.000 0.248 55 V C 2.080 178.282 176.094 0.180 0.000 1.053 55 V CA 1.973 64.374 62.300 0.168 0.000 1.027 55 V CB -0.460 31.475 31.823 0.188 0.000 0.646 55 V HN 0.332 nan 8.190 nan 0.000 0.447 56 K N 0.069 120.532 120.400 0.105 0.000 2.057 56 K HA -0.054 4.264 4.320 -0.004 0.000 0.206 56 K C 2.297 178.951 176.600 0.090 0.000 1.050 56 K CA 1.339 57.683 56.287 0.094 0.000 0.935 56 K CB -0.637 31.902 32.500 0.066 0.000 0.715 56 K HN 0.546 nan 8.250 nan 0.000 0.439 57 G N 0.650 109.495 108.800 0.075 0.000 2.422 57 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.218 57 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.218 57 G C 1.321 176.312 174.900 0.152 0.000 1.146 57 G CA 1.133 46.282 45.100 0.083 0.000 0.769 57 G HN 0.348 nan 8.290 nan 0.000 0.547 58 H N 0.539 119.679 119.070 0.118 0.000 2.428 58 H HA 0.083 4.636 4.556 -0.004 0.000 0.296 58 H C 2.643 178.083 175.328 0.186 0.000 1.062 58 H CA 1.550 57.730 56.048 0.221 0.000 1.350 58 H CB -0.402 29.605 29.762 0.408 0.000 1.403 58 H HN 0.217 nan 8.280 nan 0.000 0.533 59 G N -0.115 108.753 108.800 0.112 0.000 2.422 59 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.218 59 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.218 59 G C 1.890 176.814 174.900 0.040 0.000 1.146 59 G CA 0.739 45.871 45.100 0.054 0.000 0.769 59 G HN 0.570 nan 8.290 nan 0.000 0.547 60 A N 0.871 123.719 122.820 0.048 0.000 1.933 60 A HA -0.013 4.305 4.320 -0.004 0.000 0.218 60 A C 2.310 179.922 177.584 0.047 0.000 1.175 60 A CA 1.949 54.014 52.037 0.046 0.000 0.628 60 A CB -0.316 18.709 19.000 0.042 0.000 0.814 60 A HN 0.395 nan 8.150 nan 0.000 0.444 61 K N -0.486 119.924 120.400 0.017 0.000 2.057 61 K HA -0.048 4.270 4.320 -0.004 0.000 0.206 61 K C 1.873 178.477 176.600 0.007 0.000 1.050 61 K CA 1.366 57.663 56.287 0.016 0.000 0.935 61 K CB -0.372 32.136 32.500 0.014 0.000 0.715 61 K HN 0.298 nan 8.250 nan 0.000 0.439 62 V N 1.570 121.445 119.914 -0.064 0.000 2.295 62 V HA -0.271 3.847 4.120 -0.004 0.000 0.246 62 V C 2.387 178.538 176.094 0.094 0.000 1.049 62 V CA 2.089 64.383 62.300 -0.010 0.000 1.024 62 V CB -0.762 31.035 31.823 -0.044 0.000 0.648 62 V HN 0.364 nan 8.190 nan 0.000 0.447 63 A N 0.089 122.998 122.820 0.149 0.000 1.902 63 A HA -0.132 4.185 4.320 -0.004 0.000 0.217 63 A C 2.444 180.214 177.584 0.310 0.000 1.181 63 A CA 2.164 54.385 52.037 0.306 0.000 0.623 63 A CB -0.857 18.295 19.000 0.253 0.000 0.818 63 A HN 0.583 nan 8.150 nan 0.000 0.443 64 A N -0.205 122.728 122.820 0.189 0.000 1.940 64 A HA 0.129 4.446 4.320 -0.004 0.000 0.219 64 A C 2.483 180.160 177.584 0.156 0.000 1.176 64 A CA 2.175 54.313 52.037 0.168 0.000 0.631 64 A CB -0.951 18.116 19.000 0.113 0.000 0.814 64 A HN 1.073 nan 8.150 nan 0.000 0.446 65 A N -0.392 122.502 122.820 0.122 0.000 1.930 65 A HA 0.031 4.348 4.320 -0.004 0.000 0.217 65 A C 2.156 179.788 177.584 0.079 0.000 1.175 65 A CA 1.330 53.424 52.037 0.095 0.000 0.627 65 A CB -0.537 18.509 19.000 0.077 0.000 0.815 65 A HN 0.467 nan 8.150 nan 0.000 0.443 66 L N -0.673 120.588 121.223 0.063 0.000 2.017 66 L HA -0.187 4.151 4.340 -0.004 0.000 0.208 66 L C 2.831 179.629 176.870 -0.120 0.000 1.073 66 L CA 1.848 56.654 54.840 -0.055 0.000 0.745 66 L CB -1.051 40.877 42.059 -0.219 0.000 0.894 66 L HN 0.351 nan 8.230 nan 0.000 0.432 67 T N -0.474 114.149 114.554 0.116 0.000 2.665 67 T HA -0.303 4.045 4.350 -0.004 0.000 0.268 67 T C 1.884 176.671 174.700 0.144 0.000 1.035 67 T CA 1.886 64.138 62.100 0.253 0.000 1.151 67 T CB -0.208 68.913 68.868 0.423 0.000 0.862 67 T HN 0.268 nan 8.240 nan 0.000 0.438 68 K N 1.082 121.580 120.400 0.164 0.000 2.032 68 K HA -0.111 4.207 4.320 -0.004 0.000 0.209 68 K C 2.484 179.248 176.600 0.273 0.000 1.048 68 K CA 1.423 57.843 56.287 0.221 0.000 0.927 68 K CB -0.375 32.222 32.500 0.161 0.000 0.712 68 K HN 0.296 nan 8.250 nan 0.000 0.441 69 A N 0.576 123.499 122.820 0.172 0.000 1.933 69 A HA -0.098 4.220 4.320 -0.004 0.000 0.218 69 A C 2.226 179.927 177.584 0.195 0.000 1.175 69 A CA 1.595 53.755 52.037 0.204 0.000 0.628 69 A CB -0.555 18.559 19.000 0.191 0.000 0.814 69 A HN 0.198 nan 8.150 nan 0.000 0.444 70 V N 0.047 119.975 119.914 0.023 0.000 2.490 70 V HA -0.228 3.889 4.120 -0.004 0.000 0.250 70 V C 2.175 178.216 176.094 -0.089 0.000 1.061 70 V CA 2.208 64.398 62.300 -0.183 0.000 1.064 70 V CB -0.708 30.897 31.823 -0.362 0.000 0.670 70 V HN 0.654 nan 8.190 nan 0.000 0.461 71 E N -1.188 118.981 120.200 -0.051 0.000 2.435 71 E HA -0.037 4.311 4.350 -0.004 0.000 0.195 71 E C 0.445 176.781 176.600 -0.440 0.000 1.029 71 E CA 0.380 56.654 56.400 -0.211 0.000 0.865 71 E CB 0.095 29.663 29.700 -0.219 0.000 0.833 71 E HN 0.756 nan 8.360 nan 0.000 0.510 72 H N -0.686 118.399 119.070 0.026 0.000 2.674 72 H HA 0.211 4.765 4.556 -0.004 0.000 0.235 72 H C 0.790 176.138 175.328 0.034 0.000 1.330 72 H CA -0.160 55.906 56.048 0.029 0.000 1.052 72 H CB 0.233 30.016 29.762 0.034 0.000 1.954 72 H HN -0.014 nan 8.280 nan 0.000 0.566 73 L N -0.122 121.149 121.223 0.080 0.000 2.265 73 L HA -0.131 4.206 4.340 -0.004 0.000 0.215 73 L C 1.124 178.031 176.870 0.061 0.000 1.117 73 L CA 1.123 56.010 54.840 0.080 0.000 0.782 73 L CB 0.097 42.175 42.059 0.032 0.000 0.914 73 L HN 0.441 nan 8.230 nan 0.000 0.441 74 D N -0.959 119.471 120.400 0.050 0.000 2.348 74 D HA -0.047 4.591 4.640 -0.004 0.000 0.211 74 D C 0.270 176.591 176.300 0.035 0.000 0.998 74 D CA 0.824 54.845 54.000 0.034 0.000 0.873 74 D CB 0.282 41.097 40.800 0.024 0.000 0.925 74 D HN 0.156 nan 8.370 nan 0.000 0.524 75 D N 0.011 120.448 120.400 0.061 0.000 2.714 75 D HA 0.153 4.790 4.640 -0.004 0.000 0.264 75 D C 1.125 177.450 176.300 0.042 0.000 1.231 75 D CA -0.197 53.827 54.000 0.039 0.000 0.802 75 D CB 0.148 40.976 40.800 0.046 0.000 1.319 75 D HN -0.115 nan 8.370 nan 0.000 0.528 76 L N 1.269 122.503 121.223 0.019 0.000 2.056 76 L HA 0.037 4.374 4.340 -0.004 0.000 0.207 76 L C -0.630 176.228 176.870 -0.019 0.000 1.078 76 L CA 1.016 55.862 54.840 0.010 0.000 0.749 76 L CB -1.020 41.032 42.059 -0.012 0.000 0.901 76 L HN 0.250 nan 8.230 nan 0.000 0.433 77 P HA -0.153 nan 4.420 nan 0.000 0.215 77 P C 1.579 178.932 177.300 0.088 0.000 1.153 77 P CA 1.792 64.805 63.100 -0.145 0.000 0.853 77 P CB -0.184 31.264 31.700 -0.420 0.000 0.788 78 G N -0.035 108.788 108.800 0.038 0.000 2.404 78 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.215 78 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.215 78 G C 1.652 176.558 174.900 0.009 0.000 1.174 78 G CA 0.927 46.056 45.100 0.049 0.000 0.780 78 G HN 0.330 nan 8.290 nan 0.000 0.537 79 A N 0.051 122.846 122.820 -0.041 0.000 2.014 79 A HA 0.285 4.603 4.320 -0.004 0.000 0.218 79 A C 2.027 179.584 177.584 -0.045 0.000 1.163 79 A CA 0.772 52.725 52.037 -0.140 0.000 0.652 79 A CB -0.164 18.691 19.000 -0.242 0.000 0.808 79 A HN 0.346 nan 8.150 nan 0.000 0.449 80 L N -0.792 120.450 121.223 0.031 0.000 2.818 80 L HA 0.152 4.490 4.340 -0.004 0.000 0.243 80 L C 2.071 179.007 176.870 0.110 0.000 1.185 80 L CA 0.355 55.233 54.840 0.064 0.000 0.988 80 L CB 0.190 42.283 42.059 0.058 0.000 1.292 80 L HN 0.371 nan 8.230 nan 0.000 0.519 81 S N 0.853 116.618 115.700 0.108 0.000 2.365 81 S HA -0.229 4.239 4.470 -0.004 0.000 0.225 81 S C 1.776 176.363 174.600 -0.021 0.000 1.039 81 S CA 1.890 60.127 58.200 0.063 0.000 1.033 81 S CB 0.096 63.323 63.200 0.045 0.000 0.887 81 S HN 0.540 nan 8.310 nan 0.000 0.447 82 E N 0.281 120.483 120.200 0.003 0.000 2.110 82 E HA -0.071 4.277 4.350 -0.004 0.000 0.193 82 E C 2.090 178.721 176.600 0.052 0.000 0.988 82 E CA 1.271 57.672 56.400 0.002 0.000 0.804 82 E CB -0.222 29.486 29.700 0.013 0.000 0.745 82 E HN 0.508 nan 8.360 nan 0.000 0.458 83 L N 0.479 121.766 121.223 0.107 0.000 2.291 83 L HA -0.106 4.232 4.340 -0.004 0.000 0.214 83 L C 2.427 179.465 176.870 0.281 0.000 1.120 83 L CA 0.374 55.349 54.840 0.224 0.000 0.799 83 L CB -0.120 42.064 42.059 0.209 0.000 0.925 83 L HN 0.043 nan 8.230 nan 0.000 0.446 84 S N -0.318 115.471 115.700 0.148 0.000 2.355 84 S HA -0.207 4.260 4.470 -0.004 0.000 0.222 84 S C 1.671 176.355 174.600 0.139 0.000 1.031 84 S CA 1.398 59.674 58.200 0.127 0.000 0.993 84 S CB -0.215 62.997 63.200 0.019 0.000 0.859 84 S HN 0.464 nan 8.310 nan 0.000 0.453 85 D N 1.224 121.640 120.400 0.026 0.000 2.116 85 D HA -0.137 4.501 4.640 -0.004 0.000 0.193 85 D C 1.923 178.269 176.300 0.077 0.000 0.998 85 D CA 0.969 54.951 54.000 -0.031 0.000 0.836 85 D CB -0.365 40.318 40.800 -0.196 0.000 0.951 85 D HN 0.256 nan 8.370 nan 0.000 0.449 86 L N -0.055 121.211 121.223 0.071 0.000 2.005 86 L HA -0.126 4.212 4.340 -0.004 0.000 0.207 86 L C 2.206 179.062 176.870 -0.023 0.000 1.072 86 L CA 1.991 56.833 54.840 0.004 0.000 0.744 86 L CB -0.783 41.252 42.059 -0.040 0.000 0.895 86 L HN 0.100 nan 8.230 nan 0.000 0.433 87 H N -1.246 117.896 119.070 0.121 0.000 2.436 87 H HA 0.210 4.763 4.556 -0.005 0.000 0.294 87 H C 1.968 177.376 175.328 0.132 0.000 1.048 87 H CA 1.171 57.314 56.048 0.159 0.000 1.353 87 H CB -0.124 29.813 29.762 0.292 0.000 1.414 87 H HN 0.473 nan 8.280 nan 0.000 0.536 88 A N -0.145 122.801 122.820 0.210 0.000 1.924 88 A HA -0.022 4.295 4.320 -0.004 0.000 0.211 88 A C 1.693 179.278 177.584 0.002 0.000 1.198 88 A CA 0.647 52.732 52.037 0.081 0.000 0.657 88 A CB -0.166 18.847 19.000 0.022 0.000 0.852 88 A HN 0.410 nan 8.150 nan 0.000 0.454 89 H N -0.042 119.032 119.070 0.006 0.000 2.355 89 H HA 0.050 4.605 4.556 -0.002 0.000 0.303 89 H C 1.596 176.918 175.328 -0.010 0.000 1.061 89 H CA 1.353 57.393 56.048 -0.013 0.000 1.368 89 H CB 0.159 29.900 29.762 -0.036 0.000 1.412 89 H HN 0.362 nan 8.280 nan 0.000 0.523 90 K N 0.685 121.155 120.400 0.116 0.000 2.063 90 K HA 0.071 4.388 4.320 -0.004 0.000 0.204 90 K C 2.319 178.925 176.600 0.011 0.000 1.039 90 K CA 0.393 56.703 56.287 0.038 0.000 0.957 90 K CB -0.079 32.420 32.500 -0.001 0.000 0.764 90 K HN 0.150 nan 8.250 nan 0.000 0.447 91 L N 0.561 121.789 121.223 0.008 0.000 2.270 91 L HA 0.100 4.437 4.340 -0.004 0.000 0.210 91 L C 0.266 177.201 176.870 0.109 0.000 1.104 91 L CA 0.141 54.995 54.840 0.023 0.000 0.804 91 L CB -0.251 41.791 42.059 -0.028 0.000 0.937 91 L HN 0.184 nan 8.230 nan 0.000 0.450 92 R N 0.045 120.609 120.500 0.107 0.000 3.264 92 R HA -0.133 4.205 4.340 -0.004 0.000 0.251 92 R C -0.544 175.883 176.300 0.213 0.000 0.971 92 R CA -0.171 55.999 56.100 0.118 0.000 0.658 92 R CB -2.173 28.169 30.300 0.068 0.000 1.095 92 R HN 0.058 nan 8.270 nan 0.000 0.443 93 V N 1.296 121.355 119.914 0.242 0.000 2.529 93 V HA -0.025 4.093 4.120 -0.004 0.000 0.292 93 V C 1.157 177.383 176.094 0.220 0.000 1.028 93 V CA -0.041 62.383 62.300 0.207 0.000 1.074 93 V CB 0.985 32.868 31.823 0.100 0.000 0.958 93 V HN 0.216 nan 8.190 nan 0.000 0.481 94 D N 7.279 127.816 120.400 0.228 0.000 2.450 94 D HA 0.049 4.687 4.640 -0.004 0.000 0.247 94 D C -1.490 174.914 176.300 0.173 0.000 1.162 94 D CA -1.456 52.648 54.000 0.173 0.000 0.879 94 D CB 1.840 42.751 40.800 0.184 0.000 1.163 94 D HN 0.259 nan 8.370 nan 0.000 0.472 95 P HA -0.168 nan 4.420 nan 0.000 0.220 95 P C 1.535 178.921 177.300 0.144 0.000 1.144 95 P CA 0.883 64.068 63.100 0.141 0.000 0.800 95 P CB 0.047 31.748 31.700 0.002 0.000 0.772 96 V N -2.348 117.612 119.914 0.077 0.000 2.469 96 V HA -0.249 3.868 4.120 -0.004 0.000 0.251 96 V C 1.838 177.923 176.094 -0.015 0.000 1.064 96 V CA 1.998 64.309 62.300 0.018 0.000 1.066 96 V CB -1.506 30.318 31.823 0.001 0.000 0.667 96 V HN 0.088 nan 8.190 nan 0.000 0.461 97 N N 0.234 118.931 118.700 -0.005 0.000 2.309 97 N HA -0.061 4.676 4.740 -0.004 0.000 0.182 97 N C 1.651 177.053 175.510 -0.179 0.000 1.018 97 N CA 1.858 54.831 53.050 -0.129 0.000 0.876 97 N CB -0.420 37.912 38.487 -0.259 0.000 0.972 97 N HN 0.616 nan 8.380 nan 0.000 0.434 98 F N 1.770 121.649 119.950 -0.119 0.000 2.186 98 F HA -0.004 4.522 4.527 -0.002 0.000 0.299 98 F C 2.335 178.079 175.800 -0.094 0.000 1.090 98 F CA 0.913 58.848 58.000 -0.109 0.000 1.307 98 F CB 0.040 38.973 39.000 -0.111 0.000 1.019 98 F HN -0.078 nan 8.300 nan 0.000 0.489 99 K N 0.251 120.695 120.400 0.074 0.000 2.057 99 K HA -0.122 4.196 4.320 -0.004 0.000 0.206 99 K C 1.980 178.548 176.600 -0.052 0.000 1.050 99 K CA 1.183 57.473 56.287 0.005 0.000 0.935 99 K CB -0.353 32.127 32.500 -0.034 0.000 0.715 99 K HN 0.277 nan 8.250 nan 0.000 0.439 100 L N 0.545 121.667 121.223 -0.169 0.000 2.017 100 L HA -0.194 4.143 4.340 -0.004 0.000 0.208 100 L C 2.427 179.254 176.870 -0.071 0.000 1.073 100 L CA 0.629 55.285 54.840 -0.307 0.000 0.745 100 L CB -0.472 41.271 42.059 -0.527 0.000 0.894 100 L HN 0.167 nan 8.230 nan 0.000 0.432 101 L N -0.564 120.603 121.223 -0.092 0.000 2.056 101 L HA -0.152 4.186 4.340 -0.004 0.000 0.207 101 L C 2.610 179.478 176.870 -0.004 0.000 1.078 101 L CA 1.719 56.514 54.840 -0.075 0.000 0.749 101 L CB -0.540 41.420 42.059 -0.166 0.000 0.901 101 L HN 0.077 nan 8.230 nan 0.000 0.433 102 S N -1.183 114.533 115.700 0.027 0.000 2.359 102 S HA -0.299 4.168 4.470 -0.004 0.000 0.224 102 S C 1.967 176.640 174.600 0.123 0.000 1.035 102 S CA 1.576 59.820 58.200 0.074 0.000 1.018 102 S CB -0.667 62.580 63.200 0.078 0.000 0.876 102 S HN 0.773 nan 8.310 nan 0.000 0.448 103 H N 1.648 120.746 119.070 0.047 0.000 2.352 103 H HA -0.011 4.543 4.556 -0.004 0.000 0.299 103 H C 2.115 177.492 175.328 0.081 0.000 1.097 103 H CA 1.987 58.083 56.048 0.079 0.000 1.311 103 H CB -0.539 29.271 29.762 0.081 0.000 1.377 103 H HN 0.242 nan 8.280 nan 0.000 0.504 104 S N 0.765 116.440 115.700 -0.042 0.000 2.383 104 S HA -0.121 4.347 4.470 -0.004 0.000 0.229 104 S C 2.236 176.770 174.600 -0.111 0.000 1.030 104 S CA 1.074 59.211 58.200 -0.106 0.000 1.002 104 S CB -0.383 62.819 63.200 0.004 0.000 0.829 104 S HN 0.420 nan 8.310 nan 0.000 0.467 105 L N 1.543 122.749 121.223 -0.029 0.000 2.056 105 L HA -0.010 4.328 4.340 -0.004 0.000 0.207 105 L C 1.957 178.829 176.870 0.003 0.000 1.078 105 L CA 1.563 56.421 54.840 0.031 0.000 0.749 105 L CB -0.788 41.337 42.059 0.110 0.000 0.901 105 L HN 0.362 nan 8.230 nan 0.000 0.433 106 L N -1.180 120.040 121.223 -0.005 0.000 2.046 106 L HA -0.202 4.136 4.340 -0.004 0.000 0.208 106 L C 2.592 179.269 176.870 -0.323 0.000 1.077 106 L CA 0.735 55.556 54.840 -0.030 0.000 0.747 106 L CB -0.656 41.472 42.059 0.115 0.000 0.896 106 L HN 0.083 nan 8.230 nan 0.000 0.432 107 V N -0.283 119.429 119.914 -0.337 0.000 2.287 107 V HA -0.306 3.812 4.120 -0.004 0.000 0.248 107 V C 2.591 178.468 176.094 -0.362 0.000 1.053 107 V CA 2.446 64.521 62.300 -0.375 0.000 1.027 107 V CB -0.831 30.762 31.823 -0.383 0.000 0.646 107 V HN 0.485 nan 8.190 nan 0.000 0.447 108 T N 0.521 114.913 114.554 -0.270 0.000 2.652 108 T HA -0.157 4.191 4.350 -0.004 0.000 0.267 108 T C 1.876 176.389 174.700 -0.312 0.000 1.039 108 T CA 1.707 63.667 62.100 -0.233 0.000 1.153 108 T CB -0.325 68.483 68.868 -0.099 0.000 0.863 108 T HN 0.296 nan 8.240 nan 0.000 0.428 109 L N 0.680 121.725 121.223 -0.298 0.000 2.093 109 L HA -0.050 4.288 4.340 -0.004 0.000 0.208 109 L C 3.112 179.639 176.870 -0.572 0.000 1.085 109 L CA 1.128 55.793 54.840 -0.291 0.000 0.755 109 L CB -0.824 41.241 42.059 0.010 0.000 0.904 109 L HN 0.257 nan 8.230 nan 0.000 0.435 110 A N 0.627 122.808 122.820 -1.065 0.000 1.908 110 A HA -0.248 4.070 4.320 -0.004 0.000 0.218 110 A C 2.552 179.824 177.584 -0.519 0.000 1.181 110 A CA 2.236 53.609 52.037 -1.107 0.000 0.627 110 A CB -0.735 17.625 19.000 -1.067 0.000 0.818 110 A HN 0.536 nan 8.150 nan 0.000 0.445 111 S N -1.226 114.179 115.700 -0.491 0.000 2.402 111 S HA -0.177 4.291 4.470 -0.004 0.000 0.229 111 S C 1.712 176.019 174.600 -0.489 0.000 1.021 111 S CA 1.326 59.248 58.200 -0.463 0.000 0.974 111 S CB -0.686 62.191 63.200 -0.539 0.000 0.800 111 S HN 0.699 nan 8.310 nan 0.000 0.484 112 H N 0.346 119.206 119.070 -0.349 0.000 2.562 112 H HA 0.418 4.972 4.556 -0.004 0.000 0.267 112 H C 0.179 175.415 175.328 -0.154 0.000 0.959 112 H CA 0.402 56.268 56.048 -0.304 0.000 1.204 112 H CB 0.345 29.742 29.762 -0.608 0.000 1.430 112 H HN 0.374 nan 8.280 nan 0.000 0.545 113 L N 2.396 123.597 121.223 -0.038 0.000 2.783 113 L HA 0.188 4.525 4.340 -0.004 0.000 0.265 113 L C -1.612 175.294 176.870 0.059 0.000 1.398 113 L CA -1.149 53.721 54.840 0.050 0.000 0.802 113 L CB 1.687 43.825 42.059 0.132 0.000 1.126 113 L HN -0.071 nan 8.230 nan 0.000 0.529 114 P HA -0.138 nan 4.420 nan 0.000 0.218 114 P C 1.293 178.638 177.300 0.075 0.000 1.148 114 P CA 1.253 64.368 63.100 0.026 0.000 0.822 114 P CB 0.495 32.191 31.700 -0.007 0.000 0.784 115 S N -0.596 115.146 115.700 0.069 0.000 2.425 115 S HA -0.026 4.442 4.470 -0.004 0.000 0.225 115 S C 1.471 176.123 174.600 0.087 0.000 1.024 115 S CA 0.863 59.104 58.200 0.068 0.000 0.951 115 S CB -0.405 62.825 63.200 0.050 0.000 0.796 115 S HN 0.234 nan 8.310 nan 0.000 0.498 116 D N -0.163 120.307 120.400 0.115 0.000 2.346 116 D HA 0.099 4.737 4.640 -0.004 0.000 0.206 116 D C -0.011 176.381 176.300 0.152 0.000 1.001 116 D CA 0.199 54.270 54.000 0.117 0.000 0.871 116 D CB 0.075 40.946 40.800 0.118 0.000 0.943 116 D HN 0.303 nan 8.370 nan 0.000 0.518 117 F N 3.235 123.204 119.950 0.032 0.000 2.640 117 F HA 0.062 4.587 4.527 -0.004 0.000 0.354 117 F C 0.926 176.757 175.800 0.051 0.000 1.213 117 F CA -0.475 57.545 58.000 0.034 0.000 1.314 117 F CB -0.221 38.777 39.000 -0.003 0.000 1.679 117 F HN -0.270 nan 8.300 nan 0.000 0.622 118 T N 0.580 115.115 114.554 -0.031 0.000 2.828 118 T HA 0.214 4.561 4.350 -0.004 0.000 0.290 118 T C -1.586 173.076 174.700 -0.064 0.000 1.019 118 T CA -1.553 60.541 62.100 -0.011 0.000 1.031 118 T CB 1.152 70.014 68.868 -0.011 0.000 1.001 118 T HN 0.105 nan 8.240 nan 0.000 0.531 119 P HA -0.058 nan 4.420 nan 0.000 0.216 119 P C 1.636 178.902 177.300 -0.057 0.000 1.150 119 P CA 1.547 64.646 63.100 -0.001 0.000 0.843 119 P CB -0.313 31.390 31.700 0.004 0.000 0.787 120 A N -0.849 121.937 122.820 -0.056 0.000 1.930 120 A HA -0.127 4.191 4.320 -0.004 0.000 0.217 120 A C 2.324 179.861 177.584 -0.079 0.000 1.175 120 A CA 1.578 53.580 52.037 -0.059 0.000 0.627 120 A CB -1.584 17.393 19.000 -0.039 0.000 0.815 120 A HN 0.028 nan 8.150 nan 0.000 0.443 121 V N -0.488 119.354 119.914 -0.121 0.000 2.358 121 V HA -0.285 3.833 4.120 -0.004 0.000 0.246 121 V C 2.393 178.340 176.094 -0.245 0.000 1.047 121 V CA 2.228 64.428 62.300 -0.166 0.000 1.035 121 V CB -1.035 30.677 31.823 -0.185 0.000 0.658 121 V HN 0.853 nan 8.190 nan 0.000 0.452 122 H N 0.193 118.925 119.070 -0.563 0.000 2.319 122 H HA -0.221 4.333 4.556 -0.004 0.000 0.297 122 H C 2.256 177.483 175.328 -0.168 0.000 1.097 122 H CA 1.567 57.284 56.048 -0.551 0.000 1.285 122 H CB 0.085 29.589 29.762 -0.430 0.000 1.368 122 H HN 0.425 nan 8.280 nan 0.000 0.495 123 A N 0.103 122.890 122.820 -0.054 0.000 1.877 123 A HA -0.176 4.142 4.320 -0.004 0.000 0.216 123 A C 2.612 180.200 177.584 0.006 0.000 1.186 123 A CA 1.847 53.843 52.037 -0.068 0.000 0.620 123 A CB -0.838 18.110 19.000 -0.088 0.000 0.822 123 A HN 0.501 nan 8.150 nan 0.000 0.443 124 S N -0.193 115.508 115.700 0.001 0.000 2.368 124 S HA -0.070 4.398 4.470 -0.004 0.000 0.225 124 S C 1.803 176.459 174.600 0.093 0.000 1.030 124 S CA 1.413 59.630 58.200 0.027 0.000 0.999 124 S CB -0.420 62.776 63.200 -0.005 0.000 0.844 124 S HN 0.486 nan 8.310 nan 0.000 0.459 125 L N 0.960 122.245 121.223 0.105 0.000 2.156 125 L HA -0.114 4.224 4.340 -0.004 0.000 0.208 125 L C 2.315 179.341 176.870 0.259 0.000 1.095 125 L CA 1.240 56.209 54.840 0.215 0.000 0.770 125 L CB -0.475 41.712 42.059 0.212 0.000 0.914 125 L HN 0.281 nan 8.230 nan 0.000 0.439 126 D N 0.173 120.699 120.400 0.210 0.000 2.117 126 D HA -0.187 4.451 4.640 -0.004 0.000 0.198 126 D C 2.166 178.532 176.300 0.110 0.000 0.982 126 D CA 1.313 55.421 54.000 0.180 0.000 0.828 126 D CB 0.222 41.125 40.800 0.172 0.000 0.967 126 D HN 0.080 nan 8.370 nan 0.000 0.464 127 K N -0.767 119.692 120.400 0.097 0.000 2.026 127 K HA -0.113 4.205 4.320 -0.004 0.000 0.208 127 K C 2.035 178.684 176.600 0.082 0.000 1.048 127 K CA 1.084 57.411 56.287 0.066 0.000 0.929 127 K CB -0.383 32.150 32.500 0.054 0.000 0.713 127 K HN 0.196 nan 8.250 nan 0.000 0.439 128 F N 1.955 121.898 119.950 -0.013 0.000 2.095 128 F HA -0.208 4.318 4.527 -0.003 0.000 0.298 128 F C 1.662 177.442 175.800 -0.035 0.000 1.104 128 F CA 1.474 59.454 58.000 -0.033 0.000 1.232 128 F CB -0.332 38.640 39.000 -0.046 0.000 0.987 128 F HN -0.107 nan 8.300 nan 0.000 0.475 129 L N 0.084 121.162 121.223 -0.241 0.000 2.093 129 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 129 L C 2.849 179.592 176.870 -0.211 0.000 1.085 129 L CA 1.028 55.668 54.840 -0.333 0.000 0.755 129 L CB -1.263 40.755 42.059 -0.068 0.000 0.904 129 L HN 0.284 nan 8.230 nan 0.000 0.435 130 A N 0.251 123.006 122.820 -0.107 0.000 1.908 130 A HA -0.241 4.076 4.320 -0.004 0.000 0.218 130 A C 2.080 179.577 177.584 -0.145 0.000 1.181 130 A CA 2.041 54.023 52.037 -0.091 0.000 0.627 130 A CB -0.746 18.227 19.000 -0.045 0.000 0.818 130 A HN 0.516 nan 8.150 nan 0.000 0.445 131 N N -0.216 118.386 118.700 -0.163 0.000 2.120 131 N HA -0.122 4.615 4.740 -0.004 0.000 0.188 131 N C 1.700 177.074 175.510 -0.226 0.000 1.024 131 N CA 1.489 54.440 53.050 -0.165 0.000 0.852 131 N CB -0.196 38.227 38.487 -0.106 0.000 1.003 131 N HN 0.290 nan 8.380 nan 0.000 0.424 132 V N 1.093 120.802 119.914 -0.342 0.000 2.295 132 V HA -0.212 3.906 4.120 -0.004 0.000 0.246 132 V C 2.258 178.192 176.094 -0.267 0.000 1.049 132 V CA 1.560 63.665 62.300 -0.325 0.000 1.024 132 V CB -0.556 30.980 31.823 -0.479 0.000 0.648 132 V HN 0.267 nan 8.190 nan 0.000 0.447 133 S N -0.237 115.304 115.700 -0.265 0.000 2.370 133 S HA -0.229 4.239 4.470 -0.004 0.000 0.226 133 S C 2.080 176.355 174.600 -0.542 0.000 1.033 133 S CA 2.041 59.981 58.200 -0.433 0.000 1.011 133 S CB -0.514 62.566 63.200 -0.200 0.000 0.852 133 S HN 0.695 nan 8.310 nan 0.000 0.457 134 T N 2.153 116.517 114.554 -0.315 0.000 2.684 134 T HA -0.075 4.272 4.350 -0.004 0.000 0.267 134 T C 1.950 176.523 174.700 -0.212 0.000 1.036 134 T CA 1.339 63.293 62.100 -0.244 0.000 1.148 134 T CB -0.476 68.291 68.868 -0.168 0.000 0.863 134 T HN 0.195 nan 8.240 nan 0.000 0.436 135 V N 1.574 121.375 119.914 -0.187 0.000 2.295 135 V HA -0.093 4.025 4.120 -0.004 0.000 0.246 135 V C 2.467 178.561 176.094 -0.000 0.000 1.049 135 V CA 1.429 63.678 62.300 -0.084 0.000 1.024 135 V CB -0.633 31.139 31.823 -0.084 0.000 0.648 135 V HN 0.459 nan 8.190 nan 0.000 0.447 136 L N 0.660 121.783 121.223 -0.166 0.000 2.362 136 L HA -0.089 4.249 4.340 -0.004 0.000 0.219 136 L C 2.369 179.126 176.870 -0.188 0.000 1.134 136 L CA 1.853 56.603 54.840 -0.150 0.000 0.807 136 L CB -0.860 41.068 42.059 -0.219 0.000 0.927 136 L HN 0.608 nan 8.230 nan 0.000 0.447 137 T N -5.633 108.708 114.554 -0.355 0.000 3.086 137 T HA 0.116 4.464 4.350 -0.004 0.000 0.250 137 T C 0.817 175.461 174.700 -0.093 0.000 1.074 137 T CA -0.217 61.729 62.100 -0.256 0.000 0.988 137 T CB 0.213 68.844 68.868 -0.394 0.000 0.988 137 T HN -0.019 nan 8.240 nan 0.000 0.530 138 S N 1.861 117.556 115.700 -0.008 0.000 2.499 138 S HA 0.369 4.837 4.470 -0.004 0.000 0.279 138 S C -0.084 174.593 174.600 0.127 0.000 1.219 138 S CA -0.787 57.466 58.200 0.088 0.000 1.062 138 S CB 0.947 64.254 63.200 0.178 0.000 0.978 138 S HN 0.304 nan 8.310 nan 0.000 0.489 139 K N 3.239 123.650 120.400 0.019 0.000 2.250 139 K HA 0.156 4.474 4.320 -0.004 0.000 0.285 139 K C -0.345 176.329 176.600 0.123 0.000 1.097 139 K CA -0.085 56.170 56.287 -0.053 0.000 0.913 139 K CB 0.211 32.554 32.500 -0.261 0.000 1.179 139 K HN 0.826 nan 8.250 nan 0.000 0.462 140 Y N 0.627 120.984 120.300 0.096 0.000 2.563 140 Y HA 0.285 4.831 4.550 -0.007 0.000 0.250 140 Y C 0.077 176.022 175.900 0.074 0.000 1.126 140 Y CA -1.020 57.115 58.100 0.059 0.000 1.231 140 Y CB 0.206 38.679 38.460 0.022 0.000 1.288 140 Y HN 0.346 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.385 120.500 -0.192 0.000 2.786 141 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 141 R CA 0.000 55.997 56.100 -0.171 0.000 0.921 141 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535