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 1qxe_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 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 2 L N 3.842 125.076 121.223 0.018 0.000 2.331 2 L HA 0.598 4.939 4.340 0.001 0.000 0.278 2 L C 1.031 177.912 176.870 0.019 0.000 1.106 2 L CA 0.055 54.914 54.840 0.032 0.000 0.824 2 L CB 1.613 43.709 42.059 0.062 0.000 1.142 2 L HN 0.900 nan 8.230 nan 0.000 0.443 3 S N 2.646 118.354 115.700 0.014 0.000 2.655 3 S HA 0.352 4.822 4.470 0.001 0.000 0.265 3 S C -1.934 172.670 174.600 0.006 0.000 1.240 3 S CA -1.138 57.066 58.200 0.006 0.000 0.986 3 S CB 1.090 64.291 63.200 0.002 0.000 0.985 3 S HN 0.382 nan 8.310 nan 0.000 0.562 4 P HA 0.016 nan 4.420 nan 0.000 0.217 4 P C 1.567 178.866 177.300 -0.001 0.000 1.150 4 P CA 1.808 64.908 63.100 0.001 0.000 0.832 4 P CB -0.270 31.429 31.700 -0.001 0.000 0.787 5 A N -0.132 122.687 122.820 -0.002 0.000 1.933 5 A HA -0.220 4.100 4.320 0.001 0.000 0.218 5 A C 1.998 179.579 177.584 -0.004 0.000 1.175 5 A CA 1.950 53.984 52.037 -0.004 0.000 0.628 5 A CB -1.360 17.637 19.000 -0.005 0.000 0.814 5 A HN 0.096 nan 8.150 nan 0.000 0.444 6 D N -0.024 120.377 120.400 0.001 0.000 2.097 6 D HA -0.137 4.504 4.640 0.001 0.000 0.195 6 D C 1.931 178.228 176.300 -0.005 0.000 0.989 6 D CA 1.528 55.532 54.000 0.007 0.000 0.827 6 D CB -0.280 40.536 40.800 0.026 0.000 0.966 6 D HN 0.511 nan 8.370 nan 0.000 0.456 7 K N 0.117 120.514 120.400 -0.005 0.000 2.057 7 K HA -0.077 4.243 4.320 0.001 0.000 0.207 7 K C 2.224 178.803 176.600 -0.034 0.000 1.049 7 K CA 1.273 57.545 56.287 -0.025 0.000 0.931 7 K CB -0.230 32.265 32.500 -0.009 0.000 0.714 7 K HN 0.037 nan 8.250 nan 0.000 0.440 8 T N 1.462 116.005 114.554 -0.018 0.000 2.708 8 T HA -0.105 4.245 4.350 0.001 0.000 0.266 8 T C 1.582 176.274 174.700 -0.013 0.000 1.037 8 T CA 1.391 63.483 62.100 -0.014 0.000 1.146 8 T CB -0.266 68.598 68.868 -0.008 0.000 0.865 8 T HN 0.198 nan 8.240 nan 0.000 0.435 9 N N 0.876 119.568 118.700 -0.013 0.000 2.120 9 N HA -0.053 4.688 4.740 0.001 0.000 0.188 9 N C 1.998 177.503 175.510 -0.007 0.000 1.024 9 N CA 0.737 53.784 53.050 -0.006 0.000 0.852 9 N CB -0.789 37.695 38.487 -0.006 0.000 1.003 9 N HN 0.196 nan 8.380 nan 0.000 0.424 10 V N 1.594 121.478 119.914 -0.050 0.000 2.295 10 V HA -0.205 3.916 4.120 0.001 0.000 0.246 10 V C 2.171 178.227 176.094 -0.064 0.000 1.049 10 V CA 1.559 63.788 62.300 -0.118 0.000 1.024 10 V CB -0.357 31.258 31.823 -0.347 0.000 0.648 10 V HN 0.299 nan 8.190 nan 0.000 0.447 11 K N 0.115 120.478 120.400 -0.063 0.000 2.057 11 K HA -0.104 4.217 4.320 0.001 0.000 0.207 11 K C 2.288 178.908 176.600 0.034 0.000 1.049 11 K CA 1.431 57.714 56.287 -0.006 0.000 0.931 11 K CB -0.415 32.072 32.500 -0.021 0.000 0.714 11 K HN 0.475 nan 8.250 nan 0.000 0.440 12 A N 1.354 124.187 122.820 0.021 0.000 1.902 12 A HA -0.103 4.217 4.320 0.001 0.000 0.217 12 A C 2.323 179.936 177.584 0.049 0.000 1.181 12 A CA 1.880 53.934 52.037 0.028 0.000 0.623 12 A CB -0.621 18.391 19.000 0.020 0.000 0.818 12 A HN 0.334 nan 8.150 nan 0.000 0.443 13 A N -1.637 121.230 122.820 0.078 0.000 1.855 13 A HA -0.096 4.225 4.320 0.001 0.000 0.213 13 A C 2.154 179.825 177.584 0.146 0.000 1.195 13 A CA 1.143 53.251 52.037 0.119 0.000 0.610 13 A CB -0.962 18.133 19.000 0.157 0.000 0.837 13 A HN 0.808 nan 8.150 nan 0.000 0.444 14 W N 1.061 122.353 121.300 -0.013 0.000 2.374 14 W HA -0.139 4.522 4.660 0.001 0.000 0.288 14 W C 1.943 178.462 176.519 -0.001 0.000 1.218 14 W CA 1.407 58.747 57.345 -0.008 0.000 1.245 14 W CB -0.276 29.134 29.460 -0.083 0.000 1.126 14 W HN 0.385 nan 8.180 nan 0.000 0.545 15 G N 0.754 109.568 108.800 0.023 0.000 2.470 15 G HA2 -0.280 3.680 3.960 0.001 0.000 0.220 15 G HA3 -0.280 3.680 3.960 0.001 0.000 0.220 15 G C 1.533 176.359 174.900 -0.124 0.000 1.121 15 G CA 0.667 45.735 45.100 -0.054 0.000 0.766 15 G HN 0.257 nan 8.290 nan 0.000 0.553 16 K N -0.068 120.270 120.400 -0.105 0.000 2.366 16 K HA 0.115 4.435 4.320 0.001 0.000 0.198 16 K C 2.403 178.919 176.600 -0.139 0.000 1.044 16 K CA 0.200 56.439 56.287 -0.081 0.000 0.973 16 K CB 0.111 32.606 32.500 -0.007 0.000 0.767 16 K HN 0.219 nan 8.250 nan 0.000 0.475 17 V N 1.089 120.812 119.914 -0.318 0.000 2.295 17 V HA -0.189 3.931 4.120 0.001 0.000 0.246 17 V C 1.807 177.661 176.094 -0.400 0.000 1.049 17 V CA 1.802 63.842 62.300 -0.433 0.000 1.024 17 V CB -1.162 30.079 31.823 -0.970 0.000 0.648 17 V HN 0.630 nan 8.190 nan 0.000 0.447 18 G N 0.512 109.079 108.800 -0.388 0.000 2.698 18 G HA2 -0.414 3.547 3.960 0.001 0.000 0.346 18 G HA3 -0.414 3.547 3.960 0.001 0.000 0.346 18 G C 1.237 175.959 174.900 -0.297 0.000 1.287 18 G CA 1.190 46.120 45.100 -0.283 0.000 0.990 18 G HN 1.147 nan 8.290 nan 0.000 0.545 19 A N -1.322 121.310 122.820 -0.313 0.000 2.225 19 A HA 0.057 4.377 4.320 0.001 0.000 0.215 19 A C 1.813 179.156 177.584 -0.401 0.000 1.164 19 A CA 1.975 53.823 52.037 -0.315 0.000 0.710 19 A CB -0.508 18.309 19.000 -0.305 0.000 0.780 19 A HN 0.694 nan 8.150 nan 0.000 0.473 20 H N -0.556 118.229 119.070 -0.475 0.000 2.556 20 H HA 0.223 4.779 4.556 0.001 0.000 0.268 20 H C 2.264 177.191 175.328 -0.668 0.000 0.996 20 H CA 0.484 56.066 56.048 -0.776 0.000 1.157 20 H CB -0.353 28.492 29.762 -1.529 0.000 1.355 20 H HN 0.557 nan 8.280 nan 0.000 0.597 21 A N 0.858 123.491 122.820 -0.313 0.000 1.882 21 A HA -0.265 4.056 4.320 0.001 0.000 0.220 21 A C 2.810 180.364 177.584 -0.050 0.000 1.253 21 A CA 2.263 54.209 52.037 -0.151 0.000 0.664 21 A CB -1.292 17.669 19.000 -0.064 0.000 0.838 21 A HN 0.486 nan 8.150 nan 0.000 0.460 22 G N -1.314 107.457 108.800 -0.047 0.000 2.418 22 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 22 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 22 G C 1.501 176.415 174.900 0.023 0.000 1.158 22 G CA 1.148 46.250 45.100 0.003 0.000 0.771 22 G HN 0.709 nan 8.290 nan 0.000 0.545 23 E N -0.664 119.532 120.200 -0.007 0.000 2.058 23 E HA -0.183 4.167 4.350 0.001 0.000 0.194 23 E C 2.206 178.919 176.600 0.189 0.000 0.997 23 E CA 1.024 57.462 56.400 0.063 0.000 0.801 23 E CB -0.180 29.549 29.700 0.047 0.000 0.746 23 E HN 0.475 nan 8.360 nan 0.000 0.450 24 Y N -0.114 120.129 120.300 -0.095 0.000 2.263 24 Y HA 0.027 4.578 4.550 0.001 0.000 0.292 24 Y C 2.452 178.351 175.900 -0.001 0.000 1.130 24 Y CA 0.993 59.031 58.100 -0.103 0.000 1.179 24 Y CB -1.205 37.153 38.460 -0.171 0.000 0.998 24 Y HN 0.160 nan 8.280 nan 0.000 0.532 25 G N -0.282 108.635 108.800 0.195 0.000 2.421 25 G HA2 -0.200 3.761 3.960 0.001 0.000 0.216 25 G HA3 -0.200 3.761 3.960 0.001 0.000 0.216 25 G C 1.978 176.930 174.900 0.086 0.000 1.171 25 G CA 1.226 46.412 45.100 0.143 0.000 0.775 25 G HN 0.442 nan 8.290 nan 0.000 0.543 26 A N 0.691 123.564 122.820 0.089 0.000 1.902 26 A HA -0.062 4.258 4.320 0.001 0.000 0.217 26 A C 2.167 179.786 177.584 0.059 0.000 1.181 26 A CA 2.079 54.163 52.037 0.077 0.000 0.623 26 A CB -0.485 18.556 19.000 0.068 0.000 0.818 26 A HN 0.497 nan 8.150 nan 0.000 0.443 27 E N -0.189 120.053 120.200 0.070 0.000 2.072 27 E HA -0.099 4.251 4.350 0.001 0.000 0.191 27 E C 2.124 178.729 176.600 0.008 0.000 0.985 27 E CA 0.970 57.401 56.400 0.052 0.000 0.801 27 E CB -0.258 29.485 29.700 0.070 0.000 0.750 27 E HN 0.529 nan 8.360 nan 0.000 0.452 28 A N 1.073 123.895 122.820 0.004 0.000 1.902 28 A HA -0.155 4.166 4.320 0.001 0.000 0.217 28 A C 2.194 179.706 177.584 -0.120 0.000 1.181 28 A CA 1.166 53.180 52.037 -0.038 0.000 0.623 28 A CB -0.655 18.346 19.000 0.001 0.000 0.818 28 A HN 0.304 nan 8.150 nan 0.000 0.443 29 L N -0.870 120.257 121.223 -0.160 0.000 2.017 29 L HA -0.218 4.123 4.340 0.001 0.000 0.208 29 L C 2.703 179.293 176.870 -0.466 0.000 1.073 29 L CA 1.922 56.497 54.840 -0.442 0.000 0.745 29 L CB -0.547 41.329 42.059 -0.304 0.000 0.894 29 L HN 0.610 nan 8.230 nan 0.000 0.432 30 E N 0.441 120.601 120.200 -0.067 0.000 2.058 30 E HA -0.269 4.082 4.350 0.001 0.000 0.194 30 E C 2.351 178.977 176.600 0.043 0.000 0.997 30 E CA 1.359 57.827 56.400 0.113 0.000 0.801 30 E CB 0.060 29.835 29.700 0.127 0.000 0.746 30 E HN 0.355 nan 8.360 nan 0.000 0.450 31 R N 0.002 120.489 120.500 -0.022 0.000 2.083 31 R HA -0.158 4.182 4.340 0.001 0.000 0.237 31 R C 2.599 178.879 176.300 -0.034 0.000 1.137 31 R CA 1.889 57.969 56.100 -0.033 0.000 0.951 31 R CB -0.405 29.864 30.300 -0.052 0.000 0.851 31 R HN 0.361 nan 8.270 nan 0.000 0.434 32 M N 0.137 119.698 119.600 -0.065 0.000 2.067 32 M HA -0.183 4.298 4.480 0.001 0.000 0.260 32 M C 1.495 177.842 176.300 0.078 0.000 1.069 32 M CA 1.834 57.156 55.300 0.037 0.000 1.117 32 M CB -0.093 32.414 32.600 -0.154 0.000 1.334 32 M HN 0.008 nan 8.290 nan 0.000 0.407 33 F N 0.777 120.766 119.950 0.064 0.000 2.126 33 F HA -0.201 4.327 4.527 0.001 0.000 0.299 33 F C 2.148 177.961 175.800 0.022 0.000 1.096 33 F CA 1.347 59.374 58.000 0.046 0.000 1.255 33 F CB -1.139 37.860 39.000 -0.001 0.000 0.997 33 F HN 0.174 nan 8.300 nan 0.000 0.479 34 L N -1.448 119.875 121.223 0.167 0.000 2.095 34 L HA -0.143 4.197 4.340 0.001 0.000 0.204 34 L C 2.438 179.262 176.870 -0.076 0.000 1.080 34 L CA 1.133 56.002 54.840 0.049 0.000 0.759 34 L CB -0.724 41.351 42.059 0.026 0.000 0.914 34 L HN 0.025 nan 8.230 nan 0.000 0.439 35 S N -0.673 114.894 115.700 -0.222 0.000 2.387 35 S HA 0.006 4.477 4.470 0.001 0.000 0.226 35 S C 0.314 174.410 174.600 -0.840 0.000 1.026 35 S CA 0.927 58.754 58.200 -0.623 0.000 0.972 35 S CB 0.021 62.635 63.200 -0.978 0.000 0.814 35 S HN 0.208 nan 8.310 nan 0.000 0.477 36 F N 0.329 120.333 119.950 0.090 0.000 2.622 36 F HA 0.402 4.930 4.527 0.001 0.000 0.338 36 F C -2.327 173.555 175.800 0.137 0.000 1.334 36 F CA -2.503 55.555 58.000 0.097 0.000 1.179 36 F CB 0.786 39.837 39.000 0.085 0.000 1.471 36 F HN -0.067 nan 8.300 nan 0.000 0.576 37 P HA -0.230 nan 4.420 nan 0.000 0.218 37 P C 1.779 179.205 177.300 0.210 0.000 1.147 37 P CA 2.083 65.295 63.100 0.187 0.000 0.827 37 P CB -0.066 31.701 31.700 0.111 0.000 0.778 38 T N -4.262 110.424 114.554 0.220 0.000 2.929 38 T HA -0.155 4.195 4.350 0.001 0.000 0.271 38 T C 1.680 176.539 174.700 0.264 0.000 1.085 38 T CA 1.796 64.013 62.100 0.194 0.000 1.125 38 T CB -1.763 67.208 68.868 0.171 0.000 0.874 38 T HN 0.248 nan 8.240 nan 0.000 0.494 39 T N 0.200 114.971 114.554 0.361 0.000 2.962 39 T HA 0.018 4.368 4.350 0.001 0.000 0.270 39 T C 1.751 176.820 174.700 0.614 0.000 1.088 39 T CA 0.759 63.155 62.100 0.494 0.000 1.127 39 T CB -0.501 68.615 68.868 0.415 0.000 0.883 39 T HN 0.459 nan 8.240 nan 0.000 0.493 40 K N 1.415 122.078 120.400 0.438 0.000 2.360 40 K HA -0.054 4.266 4.320 0.001 0.000 0.201 40 K C 2.625 179.348 176.600 0.205 0.000 1.046 40 K CA 1.513 57.958 56.287 0.262 0.000 0.945 40 K CB -0.471 32.064 32.500 0.058 0.000 0.750 40 K HN 0.688 nan 8.250 nan 0.000 0.464 41 T N -1.684 112.945 114.554 0.125 0.000 2.929 41 T HA -0.180 4.171 4.350 0.001 0.000 0.271 41 T C 1.573 176.167 174.700 -0.177 0.000 1.085 41 T CA 0.944 63.001 62.100 -0.073 0.000 1.125 41 T CB -0.375 68.373 68.868 -0.201 0.000 0.874 41 T HN 0.191 nan 8.240 nan 0.000 0.494 42 Y N 0.441 120.770 120.300 0.049 0.000 2.561 42 Y HA 0.319 4.869 4.550 0.001 0.000 0.291 42 Y C 0.498 176.089 175.900 -0.514 0.000 1.141 42 Y CA -0.214 57.756 58.100 -0.217 0.000 1.303 42 Y CB -0.109 38.182 38.460 -0.281 0.000 1.015 42 Y HN 0.266 nan 8.280 nan 0.000 0.547 43 F N 0.056 119.998 119.950 -0.013 0.000 2.679 43 F HA 0.322 4.850 4.527 0.001 0.000 0.354 43 F C -1.601 174.243 175.800 0.074 0.000 1.423 43 F CA -2.757 55.170 58.000 -0.120 0.000 1.141 43 F CB 0.255 38.974 39.000 -0.468 0.000 1.168 43 F HN -0.136 nan 8.300 nan 0.000 0.530 44 P HA -0.237 nan 4.420 nan 0.000 0.215 44 P C 1.034 178.485 177.300 0.252 0.000 1.157 44 P CA 2.053 65.216 63.100 0.104 0.000 0.874 44 P CB -0.218 31.438 31.700 -0.073 0.000 0.790 45 H N -4.054 115.116 119.070 0.166 0.000 2.547 45 H HA 0.229 4.786 4.556 0.001 0.000 0.266 45 H C 0.291 175.753 175.328 0.223 0.000 0.988 45 H CA -0.886 55.259 56.048 0.161 0.000 1.147 45 H CB -0.564 29.280 29.762 0.137 0.000 1.365 45 H HN 0.025 nan 8.280 nan 0.000 0.589 46 F N 2.566 122.609 119.950 0.154 0.000 2.375 46 F HA 0.110 4.638 4.527 0.001 0.000 0.333 46 F C 0.545 176.327 175.800 -0.031 0.000 1.104 46 F CA -1.253 56.747 58.000 0.001 0.000 1.149 46 F CB 1.069 40.083 39.000 0.024 0.000 1.190 46 F HN 0.117 nan 8.300 nan 0.000 0.533 47 D N 3.445 123.868 120.400 0.038 0.000 2.365 47 D HA 0.168 4.809 4.640 0.001 0.000 0.237 47 D C 0.115 176.423 176.300 0.014 0.000 1.190 47 D CA 0.086 54.091 54.000 0.007 0.000 0.867 47 D CB 0.339 41.118 40.800 -0.035 0.000 1.050 47 D HN 0.491 nan 8.370 nan 0.000 0.491 48 L N 2.735 123.938 121.223 -0.033 0.000 2.685 48 L HA 0.120 4.461 4.340 0.001 0.000 0.233 48 L C 0.947 177.800 176.870 -0.028 0.000 1.173 48 L CA -0.383 54.389 54.840 -0.113 0.000 0.961 48 L CB -0.476 41.372 42.059 -0.352 0.000 1.217 48 L HN 0.311 nan 8.230 nan 0.000 0.478 49 S N -2.425 113.280 115.700 0.008 0.000 2.579 49 S HA -0.023 4.448 4.470 0.001 0.000 0.275 49 S C 1.138 175.786 174.600 0.080 0.000 1.345 49 S CA -0.277 57.952 58.200 0.048 0.000 1.031 49 S CB 1.123 64.348 63.200 0.042 0.000 0.892 49 S HN 0.363 nan 8.310 nan 0.000 0.529 50 H N 2.942 122.031 119.070 0.031 0.000 2.606 50 H HA -0.191 4.365 4.556 0.001 0.000 0.269 50 H C 1.818 177.175 175.328 0.049 0.000 1.064 50 H CA 2.553 58.626 56.048 0.042 0.000 1.239 50 H CB -1.059 28.720 29.762 0.029 0.000 1.632 50 H HN 0.820 nan 8.280 nan 0.000 0.789 51 G N 0.193 108.797 108.800 -0.327 0.000 3.374 51 G HA2 0.069 4.029 3.960 0.001 0.000 0.252 51 G HA3 0.069 4.029 3.960 0.001 0.000 0.252 51 G C -0.082 174.753 174.900 -0.108 0.000 1.326 51 G CA 0.444 45.361 45.100 -0.306 0.000 1.133 51 G HN 0.617 nan 8.290 nan 0.000 0.528 52 S N -0.023 115.639 115.700 -0.063 0.000 2.593 52 S HA 0.230 4.701 4.470 0.001 0.000 0.300 52 S C 1.849 176.437 174.600 -0.020 0.000 1.267 52 S CA 0.275 58.460 58.200 -0.024 0.000 1.065 52 S CB 0.731 63.932 63.200 0.002 0.000 0.807 52 S HN 0.571 nan 8.310 nan 0.000 0.499 53 A N 4.283 127.087 122.820 -0.027 0.000 1.969 53 A HA -0.087 4.234 4.320 0.001 0.000 0.218 53 A C 2.130 179.700 177.584 -0.023 0.000 1.169 53 A CA 1.597 53.619 52.037 -0.024 0.000 0.635 53 A CB -0.739 18.242 19.000 -0.031 0.000 0.810 53 A HN 0.966 nan 8.150 nan 0.000 0.445 54 Q N -0.252 119.513 119.800 -0.059 0.000 2.046 54 Q HA -0.118 4.223 4.340 0.001 0.000 0.200 54 Q C 1.873 177.902 176.000 0.049 0.000 0.975 54 Q CA 1.944 57.675 55.803 -0.119 0.000 0.836 54 Q CB -0.204 28.348 28.738 -0.310 0.000 0.896 54 Q HN 0.372 nan 8.270 nan 0.000 0.428 55 V N 1.286 121.271 119.914 0.119 0.000 2.407 55 V HA -0.265 3.856 4.120 0.001 0.000 0.248 55 V C 2.132 178.343 176.094 0.194 0.000 1.055 55 V CA 2.051 64.496 62.300 0.241 0.000 1.049 55 V CB -0.468 31.473 31.823 0.196 0.000 0.662 55 V HN 0.346 nan 8.190 nan 0.000 0.455 56 K N 0.252 120.713 120.400 0.102 0.000 2.057 56 K HA -0.089 4.232 4.320 0.001 0.000 0.207 56 K C 2.279 178.931 176.600 0.087 0.000 1.049 56 K CA 1.465 57.796 56.287 0.073 0.000 0.931 56 K CB -0.603 31.914 32.500 0.028 0.000 0.714 56 K HN 0.549 nan 8.250 nan 0.000 0.440 57 G N 0.469 109.324 108.800 0.093 0.000 2.402 57 G HA2 -0.288 3.673 3.960 0.001 0.000 0.216 57 G HA3 -0.288 3.673 3.960 0.001 0.000 0.216 57 G C 1.332 176.329 174.900 0.162 0.000 1.162 57 G CA 1.051 46.208 45.100 0.095 0.000 0.777 57 G HN 0.336 nan 8.290 nan 0.000 0.539 58 H N 0.743 119.907 119.070 0.156 0.000 2.357 58 H HA 0.027 4.583 4.556 0.001 0.000 0.301 58 H C 2.676 178.116 175.328 0.186 0.000 1.082 58 H CA 1.825 58.017 56.048 0.239 0.000 1.342 58 H CB -0.546 29.483 29.762 0.446 0.000 1.389 58 H HN 0.223 nan 8.280 nan 0.000 0.511 59 G N 0.400 109.272 108.800 0.119 0.000 2.450 59 G HA2 -0.319 3.642 3.960 0.001 0.000 0.220 59 G HA3 -0.319 3.642 3.960 0.001 0.000 0.220 59 G C 1.704 176.621 174.900 0.027 0.000 1.130 59 G CA 0.821 45.948 45.100 0.044 0.000 0.760 59 G HN 0.444 nan 8.290 nan 0.000 0.557 60 K N 0.480 120.904 120.400 0.041 0.000 2.097 60 K HA -0.036 4.285 4.320 0.001 0.000 0.205 60 K C 2.441 179.065 176.600 0.040 0.000 1.050 60 K CA 1.107 57.419 56.287 0.042 0.000 0.938 60 K CB -0.129 32.393 32.500 0.037 0.000 0.718 60 K HN 0.226 nan 8.250 nan 0.000 0.442 61 K N 0.163 120.568 120.400 0.009 0.000 2.057 61 K HA -0.084 4.236 4.320 0.001 0.000 0.206 61 K C 2.010 178.611 176.600 0.002 0.000 1.050 61 K CA 1.272 57.567 56.287 0.014 0.000 0.935 61 K CB -0.034 32.476 32.500 0.016 0.000 0.715 61 K HN -0.044 nan 8.250 nan 0.000 0.439 62 V N 1.572 121.438 119.914 -0.081 0.000 2.287 62 V HA -0.290 3.831 4.120 0.001 0.000 0.248 62 V C 2.377 178.521 176.094 0.082 0.000 1.053 62 V CA 2.172 64.455 62.300 -0.028 0.000 1.027 62 V CB -0.747 31.033 31.823 -0.072 0.000 0.646 62 V HN 0.381 nan 8.190 nan 0.000 0.447 63 A N -0.291 122.619 122.820 0.150 0.000 1.933 63 A HA -0.232 4.089 4.320 0.001 0.000 0.218 63 A C 1.971 179.766 177.584 0.352 0.000 1.175 63 A CA 1.940 54.180 52.037 0.338 0.000 0.628 63 A CB -0.571 18.620 19.000 0.318 0.000 0.814 63 A HN 0.546 nan 8.150 nan 0.000 0.444 64 D N 0.017 120.542 120.400 0.207 0.000 2.178 64 D HA 0.017 4.657 4.640 0.001 0.000 0.202 64 D C 2.166 178.565 176.300 0.164 0.000 0.974 64 D CA 1.283 55.394 54.000 0.185 0.000 0.841 64 D CB -0.334 40.538 40.800 0.119 0.000 0.953 64 D HN 0.424 nan 8.370 nan 0.000 0.478 65 A N 0.592 123.488 122.820 0.125 0.000 1.930 65 A HA -0.095 4.225 4.320 0.001 0.000 0.217 65 A C 2.332 179.967 177.584 0.083 0.000 1.175 65 A CA 0.758 52.855 52.037 0.100 0.000 0.627 65 A CB -0.663 18.384 19.000 0.079 0.000 0.815 65 A HN 0.196 nan 8.150 nan 0.000 0.443 66 L N -0.855 120.399 121.223 0.052 0.000 2.056 66 L HA -0.151 4.189 4.340 0.001 0.000 0.207 66 L C 2.770 179.601 176.870 -0.065 0.000 1.078 66 L CA 1.709 56.497 54.840 -0.086 0.000 0.749 66 L CB -0.859 40.958 42.059 -0.404 0.000 0.901 66 L HN 0.327 nan 8.230 nan 0.000 0.433 67 T N -0.676 113.988 114.554 0.184 0.000 2.746 67 T HA -0.194 4.156 4.350 0.001 0.000 0.267 67 T C 1.693 176.495 174.700 0.170 0.000 1.039 67 T CA 1.757 64.051 62.100 0.323 0.000 1.142 67 T CB -0.304 68.820 68.868 0.426 0.000 0.866 67 T HN 0.282 nan 8.240 nan 0.000 0.444 68 N N 1.322 120.122 118.700 0.166 0.000 2.120 68 N HA -0.038 4.703 4.740 0.001 0.000 0.188 68 N C 1.917 177.559 175.510 0.220 0.000 1.024 68 N CA 1.478 54.641 53.050 0.188 0.000 0.852 68 N CB -0.455 38.147 38.487 0.192 0.000 1.003 68 N HN 0.348 nan 8.380 nan 0.000 0.424 69 A N -0.068 122.861 122.820 0.182 0.000 1.908 69 A HA -0.086 4.234 4.320 0.001 0.000 0.218 69 A C 2.390 180.136 177.584 0.270 0.000 1.181 69 A CA 1.651 53.816 52.037 0.214 0.000 0.627 69 A CB -0.909 18.184 19.000 0.155 0.000 0.818 69 A HN 0.186 nan 8.150 nan 0.000 0.445 70 V N -0.305 119.709 119.914 0.167 0.000 2.407 70 V HA -0.231 3.890 4.120 0.001 0.000 0.248 70 V C 2.977 179.068 176.094 -0.005 0.000 1.055 70 V CA 1.873 64.156 62.300 -0.028 0.000 1.049 70 V CB -1.093 30.617 31.823 -0.189 0.000 0.662 70 V HN 0.620 nan 8.190 nan 0.000 0.455 71 A N -0.797 122.015 122.820 -0.012 0.000 1.968 71 A HA -0.144 4.177 4.320 0.001 0.000 0.217 71 A C 1.564 179.011 177.584 -0.228 0.000 1.169 71 A CA 1.240 53.189 52.037 -0.147 0.000 0.638 71 A CB -0.533 18.324 19.000 -0.239 0.000 0.812 71 A HN 0.717 nan 8.150 nan 0.000 0.446 72 H N -1.461 117.643 119.070 0.057 0.000 2.539 72 H HA 0.322 4.878 4.556 0.001 0.000 0.293 72 H C 1.147 176.509 175.328 0.056 0.000 1.156 72 H CA 0.105 56.182 56.048 0.047 0.000 1.012 72 H CB 0.580 30.368 29.762 0.043 0.000 1.600 72 H HN 0.161 nan 8.280 nan 0.000 0.538 73 V N 0.233 120.227 119.914 0.133 0.000 2.469 73 V HA -0.222 3.899 4.120 0.001 0.000 0.251 73 V C 1.047 177.199 176.094 0.097 0.000 1.064 73 V CA 2.045 64.431 62.300 0.143 0.000 1.066 73 V CB 0.062 31.953 31.823 0.113 0.000 0.667 73 V HN 0.587 nan 8.190 nan 0.000 0.461 74 D N -0.608 119.838 120.400 0.076 0.000 2.328 74 D HA 0.104 4.744 4.640 0.001 0.000 0.221 74 D C 0.313 176.639 176.300 0.045 0.000 1.072 74 D CA 0.463 54.492 54.000 0.049 0.000 0.850 74 D CB 0.458 41.279 40.800 0.036 0.000 0.922 74 D HN 0.543 nan 8.370 nan 0.000 0.516 75 D N -0.315 120.128 120.400 0.071 0.000 3.007 75 D HA 0.141 4.781 4.640 0.001 0.000 0.363 75 D C 1.399 177.714 176.300 0.024 0.000 1.474 75 D CA -0.065 53.961 54.000 0.044 0.000 0.767 75 D CB 0.116 40.965 40.800 0.081 0.000 1.227 75 D HN -0.164 nan 8.370 nan 0.000 0.471 76 M N -0.064 119.542 119.600 0.010 0.000 2.117 76 M HA 0.009 4.490 4.480 0.001 0.000 0.262 76 M C -0.843 175.429 176.300 -0.047 0.000 1.065 76 M CA 1.564 56.858 55.300 -0.009 0.000 1.114 76 M CB -1.026 31.555 32.600 -0.030 0.000 1.361 76 M HN 0.073 nan 8.290 nan 0.000 0.408 77 P HA -0.133 nan 4.420 nan 0.000 0.215 77 P C 0.867 178.177 177.300 0.017 0.000 1.157 77 P CA 1.264 64.231 63.100 -0.221 0.000 0.868 77 P CB -0.203 31.198 31.700 -0.498 0.000 0.788 78 N N -0.654 118.038 118.700 -0.013 0.000 2.106 78 N HA -0.088 4.653 4.740 0.001 0.000 0.188 78 N C 1.754 177.248 175.510 -0.026 0.000 1.029 78 N CA 1.532 54.592 53.050 0.015 0.000 0.848 78 N CB -0.912 37.564 38.487 -0.018 0.000 1.007 78 N HN 0.045 nan 8.380 nan 0.000 0.423 79 A N 1.143 123.905 122.820 -0.096 0.000 1.933 79 A HA -0.014 4.307 4.320 0.001 0.000 0.218 79 A C 1.880 179.433 177.584 -0.051 0.000 1.175 79 A CA 0.959 52.881 52.037 -0.191 0.000 0.628 79 A CB -0.437 18.385 19.000 -0.297 0.000 0.814 79 A HN 0.243 nan 8.150 nan 0.000 0.444 80 L N 0.607 121.844 121.223 0.023 0.000 2.741 80 L HA 0.069 4.409 4.340 0.001 0.000 0.237 80 L C 2.139 179.083 176.870 0.124 0.000 1.178 80 L CA 0.528 55.408 54.840 0.068 0.000 0.973 80 L CB -0.104 41.988 42.059 0.054 0.000 1.255 80 L HN 0.497 nan 8.230 nan 0.000 0.498 81 S N 0.724 116.505 115.700 0.134 0.000 2.383 81 S HA -0.250 4.220 4.470 0.001 0.000 0.229 81 S C 2.167 176.779 174.600 0.021 0.000 1.030 81 S CA 1.154 59.422 58.200 0.114 0.000 1.002 81 S CB -0.195 63.057 63.200 0.087 0.000 0.829 81 S HN 0.420 nan 8.310 nan 0.000 0.467 82 A N 1.869 124.709 122.820 0.033 0.000 1.930 82 A HA 0.204 4.525 4.320 0.001 0.000 0.217 82 A C 2.346 179.976 177.584 0.077 0.000 1.175 82 A CA 1.294 53.348 52.037 0.027 0.000 0.627 82 A CB -0.775 18.244 19.000 0.032 0.000 0.815 82 A HN 0.555 nan 8.150 nan 0.000 0.443 83 L N -0.566 120.731 121.223 0.123 0.000 2.141 83 L HA -0.119 4.222 4.340 0.001 0.000 0.209 83 L C 2.897 179.936 176.870 0.282 0.000 1.094 83 L CA 1.343 56.320 54.840 0.228 0.000 0.763 83 L CB -0.386 41.788 42.059 0.193 0.000 0.908 83 L HN 0.554 nan 8.230 nan 0.000 0.437 84 S N -0.159 115.638 115.700 0.161 0.000 2.355 84 S HA -0.200 4.271 4.470 0.001 0.000 0.222 84 S C 1.658 176.366 174.600 0.181 0.000 1.031 84 S CA 1.387 59.668 58.200 0.135 0.000 0.993 84 S CB -0.152 63.076 63.200 0.046 0.000 0.859 84 S HN 0.374 nan 8.310 nan 0.000 0.453 85 D N 1.363 121.824 120.400 0.101 0.000 2.116 85 D HA -0.111 4.529 4.640 0.001 0.000 0.193 85 D C 1.987 178.368 176.300 0.134 0.000 0.998 85 D CA 1.088 55.132 54.000 0.074 0.000 0.836 85 D CB -0.513 40.211 40.800 -0.126 0.000 0.951 85 D HN 0.361 nan 8.370 nan 0.000 0.449 86 L N 0.096 121.378 121.223 0.099 0.000 1.961 86 L HA -0.234 4.107 4.340 0.001 0.000 0.210 86 L C 2.381 179.242 176.870 -0.014 0.000 1.072 86 L CA 1.691 56.543 54.840 0.020 0.000 0.749 86 L CB -0.262 41.777 42.059 -0.034 0.000 0.889 86 L HN 0.127 nan 8.230 nan 0.000 0.432 87 H N -1.205 117.929 119.070 0.107 0.000 2.436 87 H HA 0.014 4.571 4.556 0.001 0.000 0.294 87 H C 1.924 177.300 175.328 0.080 0.000 1.048 87 H CA 1.244 57.365 56.048 0.123 0.000 1.353 87 H CB 0.015 29.919 29.762 0.237 0.000 1.414 87 H HN 0.437 nan 8.280 nan 0.000 0.536 88 A N -0.153 122.759 122.820 0.153 0.000 1.901 88 A HA -0.013 4.308 4.320 0.001 0.000 0.210 88 A C 1.600 179.131 177.584 -0.087 0.000 1.208 88 A CA 0.800 52.828 52.037 -0.015 0.000 0.644 88 A CB -0.299 18.619 19.000 -0.136 0.000 0.863 88 A HN 0.377 nan 8.150 nan 0.000 0.454 89 H N -0.529 118.536 119.070 -0.008 0.000 2.343 89 H HA 0.092 4.649 4.556 0.001 0.000 0.303 89 H C 2.053 177.374 175.328 -0.011 0.000 1.068 89 H CA 1.740 57.776 56.048 -0.021 0.000 1.359 89 H CB 0.112 29.847 29.762 -0.045 0.000 1.402 89 H HN 0.455 nan 8.280 nan 0.000 0.515 90 K N 0.522 120.996 120.400 0.124 0.000 2.063 90 K HA 0.043 4.363 4.320 0.001 0.000 0.204 90 K C 1.788 178.407 176.600 0.032 0.000 1.039 90 K CA 0.567 56.887 56.287 0.055 0.000 0.957 90 K CB 0.082 32.597 32.500 0.025 0.000 0.764 90 K HN 0.136 nan 8.250 nan 0.000 0.447 91 L N 0.627 121.865 121.223 0.024 0.000 2.240 91 L HA 0.079 4.420 4.340 0.001 0.000 0.211 91 L C 0.383 177.319 176.870 0.111 0.000 1.106 91 L CA 0.412 55.276 54.840 0.040 0.000 0.793 91 L CB -0.183 41.864 42.059 -0.020 0.000 0.927 91 L HN 0.241 nan 8.230 nan 0.000 0.446 92 R N -0.337 120.221 120.500 0.097 0.000 3.336 92 R HA -0.128 4.212 4.340 0.001 0.000 0.260 92 R C -0.492 175.919 176.300 0.185 0.000 1.032 92 R CA -0.141 56.021 56.100 0.103 0.000 0.693 92 R CB -2.434 27.910 30.300 0.074 0.000 1.134 92 R HN 0.090 nan 8.270 nan 0.000 0.433 93 V N 1.355 121.380 119.914 0.186 0.000 2.529 93 V HA -0.022 4.099 4.120 0.001 0.000 0.292 93 V C 1.209 177.407 176.094 0.174 0.000 1.028 93 V CA 0.009 62.386 62.300 0.127 0.000 1.074 93 V CB 1.004 32.833 31.823 0.011 0.000 0.958 93 V HN 0.179 nan 8.190 nan 0.000 0.481 94 D N 6.777 127.294 120.400 0.194 0.000 2.458 94 D HA 0.058 4.698 4.640 0.001 0.000 0.243 94 D C -1.511 174.885 176.300 0.160 0.000 1.146 94 D CA -1.413 52.679 54.000 0.154 0.000 0.877 94 D CB 1.880 42.780 40.800 0.167 0.000 1.176 94 D HN 0.251 nan 8.370 nan 0.000 0.461 95 P HA -0.178 nan 4.420 nan 0.000 0.218 95 P C 1.561 178.945 177.300 0.139 0.000 1.146 95 P CA 0.418 63.588 63.100 0.117 0.000 0.813 95 P CB 0.269 31.967 31.700 -0.003 0.000 0.778 96 V N 0.224 120.184 119.914 0.076 0.000 2.392 96 V HA -0.275 3.846 4.120 0.001 0.000 0.249 96 V C 1.920 178.013 176.094 -0.003 0.000 1.059 96 V CA 2.029 64.343 62.300 0.024 0.000 1.051 96 V CB -1.011 30.815 31.823 0.005 0.000 0.658 96 V HN 0.153 nan 8.190 nan 0.000 0.455 97 N N -0.409 118.296 118.700 0.008 0.000 2.272 97 N HA -0.166 4.575 4.740 0.001 0.000 0.185 97 N C 1.666 177.063 175.510 -0.188 0.000 1.014 97 N CA 1.794 54.779 53.050 -0.108 0.000 0.870 97 N CB -0.387 37.986 38.487 -0.190 0.000 0.975 97 N HN 0.546 nan 8.380 nan 0.000 0.433 98 F N 1.752 121.635 119.950 -0.112 0.000 2.234 98 F HA -0.017 4.510 4.527 0.001 0.000 0.299 98 F C 2.284 178.028 175.800 -0.092 0.000 1.087 98 F CA 0.919 58.855 58.000 -0.108 0.000 1.340 98 F CB -0.018 38.912 39.000 -0.117 0.000 1.031 98 F HN -0.057 nan 8.300 nan 0.000 0.500 99 K N 0.130 120.565 120.400 0.058 0.000 2.097 99 K HA -0.094 4.227 4.320 0.001 0.000 0.205 99 K C 1.995 178.562 176.600 -0.054 0.000 1.050 99 K CA 1.114 57.402 56.287 0.002 0.000 0.938 99 K CB -0.343 32.135 32.500 -0.036 0.000 0.718 99 K HN 0.280 nan 8.250 nan 0.000 0.442 100 L N 0.585 121.708 121.223 -0.167 0.000 1.994 100 L HA -0.188 4.153 4.340 0.001 0.000 0.208 100 L C 2.441 179.276 176.870 -0.057 0.000 1.071 100 L CA 0.685 55.356 54.840 -0.281 0.000 0.745 100 L CB -0.508 41.249 42.059 -0.502 0.000 0.892 100 L HN 0.150 nan 8.230 nan 0.000 0.431 101 L N -0.548 120.618 121.223 -0.096 0.000 2.083 101 L HA -0.147 4.194 4.340 0.001 0.000 0.209 101 L C 2.571 179.433 176.870 -0.014 0.000 1.083 101 L CA 1.668 56.458 54.840 -0.083 0.000 0.752 101 L CB -0.475 41.470 42.059 -0.190 0.000 0.899 101 L HN 0.087 nan 8.230 nan 0.000 0.433 102 S N -1.277 114.432 115.700 0.016 0.000 2.356 102 S HA -0.269 4.202 4.470 0.001 0.000 0.223 102 S C 1.943 176.613 174.600 0.117 0.000 1.032 102 S CA 1.432 59.671 58.200 0.065 0.000 1.005 102 S CB -0.636 62.610 63.200 0.076 0.000 0.867 102 S HN 0.773 nan 8.310 nan 0.000 0.449 103 H N 0.664 119.759 119.070 0.041 0.000 2.352 103 H HA -0.065 4.492 4.556 0.001 0.000 0.299 103 H C 2.047 177.419 175.328 0.073 0.000 1.097 103 H CA 1.730 57.823 56.048 0.075 0.000 1.311 103 H CB -0.783 29.026 29.762 0.079 0.000 1.377 103 H HN 0.365 nan 8.280 nan 0.000 0.504 104 C N 0.002 119.285 119.300 -0.028 0.000 2.432 104 C HA -0.010 4.451 4.460 0.001 0.000 0.280 104 C C 2.916 177.846 174.990 -0.099 0.000 1.353 104 C CA 0.678 59.631 59.018 -0.108 0.000 1.766 104 C CB -1.110 26.633 27.740 0.006 0.000 1.924 104 C HN 0.553 nan 8.230 nan 0.000 0.509 105 L N -0.019 121.189 121.223 -0.024 0.000 2.072 105 L HA -0.103 4.237 4.340 0.001 0.000 0.205 105 L C 2.523 179.402 176.870 0.015 0.000 1.079 105 L CA 1.283 56.148 54.840 0.041 0.000 0.752 105 L CB -0.477 41.645 42.059 0.105 0.000 0.906 105 L HN 0.341 nan 8.230 nan 0.000 0.436 106 L N -1.135 120.087 121.223 -0.002 0.000 2.046 106 L HA -0.201 4.139 4.340 0.001 0.000 0.208 106 L C 2.523 179.188 176.870 -0.341 0.000 1.077 106 L CA 0.857 55.677 54.840 -0.033 0.000 0.747 106 L CB -0.552 41.560 42.059 0.088 0.000 0.896 106 L HN 0.070 nan 8.230 nan 0.000 0.432 107 V N -0.448 119.253 119.914 -0.355 0.000 2.295 107 V HA -0.296 3.824 4.120 0.001 0.000 0.246 107 V C 2.576 178.449 176.094 -0.368 0.000 1.049 107 V CA 2.401 64.458 62.300 -0.405 0.000 1.024 107 V CB -0.760 30.830 31.823 -0.388 0.000 0.648 107 V HN 0.486 nan 8.190 nan 0.000 0.447 108 T N 0.372 114.771 114.554 -0.257 0.000 2.684 108 T HA -0.177 4.173 4.350 0.001 0.000 0.267 108 T C 1.878 176.423 174.700 -0.259 0.000 1.036 108 T CA 1.432 63.407 62.100 -0.209 0.000 1.148 108 T CB -0.334 68.466 68.868 -0.114 0.000 0.863 108 T HN 0.131 nan 8.240 nan 0.000 0.436 109 L N 1.134 122.215 121.223 -0.237 0.000 2.046 109 L HA 0.078 4.419 4.340 0.001 0.000 0.208 109 L C 2.802 179.421 176.870 -0.419 0.000 1.077 109 L CA 1.552 56.271 54.840 -0.202 0.000 0.747 109 L CB -1.533 40.533 42.059 0.012 0.000 0.896 109 L HN 0.266 nan 8.230 nan 0.000 0.432 110 A N -0.990 121.309 122.820 -0.868 0.000 1.969 110 A HA -0.078 4.243 4.320 0.001 0.000 0.218 110 A C 2.411 179.711 177.584 -0.472 0.000 1.169 110 A CA 1.555 52.999 52.037 -0.988 0.000 0.635 110 A CB -0.644 17.582 19.000 -1.289 0.000 0.810 110 A HN 0.388 nan 8.150 nan 0.000 0.445 111 A N -1.910 120.642 122.820 -0.446 0.000 2.016 111 A HA -0.056 4.264 4.320 0.001 0.000 0.217 111 A C 1.971 179.250 177.584 -0.509 0.000 1.162 111 A CA 1.304 53.078 52.037 -0.438 0.000 0.662 111 A CB -0.544 18.163 19.000 -0.488 0.000 0.812 111 A HN 0.651 nan 8.150 nan 0.000 0.450 112 H N -1.678 117.184 119.070 -0.346 0.000 2.604 112 H HA 0.322 4.878 4.556 0.001 0.000 0.273 112 H C -0.043 175.193 175.328 -0.154 0.000 0.971 112 H CA 0.498 56.359 56.048 -0.311 0.000 1.249 112 H CB 0.441 29.831 29.762 -0.620 0.000 1.449 112 H HN 0.296 nan 8.280 nan 0.000 0.512 113 L N 3.251 124.463 121.223 -0.018 0.000 2.784 113 L HA 0.191 4.531 4.340 0.001 0.000 0.241 113 L C -1.562 175.342 176.870 0.057 0.000 1.352 113 L CA -1.264 53.603 54.840 0.045 0.000 0.911 113 L CB 1.599 43.714 42.059 0.093 0.000 1.227 113 L HN -0.026 nan 8.230 nan 0.000 0.501 114 P HA -0.243 nan 4.420 nan 0.000 0.215 114 P C 1.415 178.772 177.300 0.096 0.000 1.153 114 P CA 1.586 64.717 63.100 0.051 0.000 0.853 114 P CB 0.500 32.204 31.700 0.007 0.000 0.788 115 A N 0.367 123.231 122.820 0.072 0.000 1.930 115 A HA -0.154 4.167 4.320 0.001 0.000 0.217 115 A C 2.257 179.893 177.584 0.086 0.000 1.175 115 A CA 1.376 53.454 52.037 0.068 0.000 0.627 115 A CB -0.881 18.148 19.000 0.050 0.000 0.815 115 A HN 0.079 nan 8.150 nan 0.000 0.443 116 E N -1.347 118.919 120.200 0.110 0.000 2.230 116 E HA -0.002 4.348 4.350 0.001 0.000 0.192 116 E C -0.092 176.610 176.600 0.169 0.000 0.987 116 E CA 0.156 56.630 56.400 0.123 0.000 0.841 116 E CB -0.117 29.659 29.700 0.126 0.000 0.783 116 E HN 0.558 nan 8.360 nan 0.000 0.481 117 F N 3.138 123.108 119.950 0.033 0.000 2.659 117 F HA 0.028 4.555 4.527 0.001 0.000 0.360 117 F C 0.589 176.426 175.800 0.062 0.000 1.218 117 F CA -0.282 57.742 58.000 0.040 0.000 1.317 117 F CB -0.399 38.600 39.000 -0.001 0.000 1.697 117 F HN -0.252 nan 8.300 nan 0.000 0.637 118 T N 0.461 114.988 114.554 -0.044 0.000 2.816 118 T HA 0.276 4.627 4.350 0.001 0.000 0.282 118 T C -1.610 173.012 174.700 -0.130 0.000 0.993 118 T CA -1.669 60.406 62.100 -0.041 0.000 0.994 118 T CB 1.318 70.176 68.868 -0.018 0.000 1.025 118 T HN 0.071 nan 8.240 nan 0.000 0.529 119 P HA -0.053 nan 4.420 nan 0.000 0.215 119 P C 1.694 178.920 177.300 -0.123 0.000 1.153 119 P CA 1.583 64.626 63.100 -0.095 0.000 0.853 119 P CB -0.308 31.359 31.700 -0.056 0.000 0.788 120 A N -0.749 122.021 122.820 -0.084 0.000 1.902 120 A HA -0.158 4.163 4.320 0.001 0.000 0.217 120 A C 2.326 179.867 177.584 -0.072 0.000 1.181 120 A CA 1.833 53.828 52.037 -0.069 0.000 0.623 120 A CB -1.683 17.292 19.000 -0.041 0.000 0.818 120 A HN 0.023 nan 8.150 nan 0.000 0.443 121 V N -0.340 119.523 119.914 -0.086 0.000 2.358 121 V HA -0.301 3.820 4.120 0.001 0.000 0.246 121 V C 2.429 178.457 176.094 -0.109 0.000 1.047 121 V CA 2.278 64.532 62.300 -0.077 0.000 1.035 121 V CB -1.118 30.667 31.823 -0.063 0.000 0.658 121 V HN 0.866 nan 8.190 nan 0.000 0.452 122 H N 0.330 119.125 119.070 -0.458 0.000 2.319 122 H HA -0.215 4.342 4.556 0.001 0.000 0.299 122 H C 2.248 177.464 175.328 -0.188 0.000 1.092 122 H CA 1.578 57.269 56.048 -0.594 0.000 1.302 122 H CB 0.068 29.307 29.762 -0.871 0.000 1.373 122 H HN 0.414 nan 8.280 nan 0.000 0.497 123 A N 0.184 122.947 122.820 -0.093 0.000 1.902 123 A HA -0.168 4.153 4.320 0.001 0.000 0.217 123 A C 2.608 180.200 177.584 0.013 0.000 1.181 123 A CA 1.781 53.769 52.037 -0.081 0.000 0.623 123 A CB -0.769 18.164 19.000 -0.111 0.000 0.818 123 A HN 0.516 nan 8.150 nan 0.000 0.443 124 S N -0.102 115.607 115.700 0.015 0.000 2.368 124 S HA -0.082 4.389 4.470 0.001 0.000 0.225 124 S C 1.813 176.480 174.600 0.111 0.000 1.030 124 S CA 1.412 59.640 58.200 0.047 0.000 0.999 124 S CB -0.458 62.755 63.200 0.022 0.000 0.844 124 S HN 0.493 nan 8.310 nan 0.000 0.459 125 L N 1.111 122.412 121.223 0.129 0.000 2.083 125 L HA -0.167 4.174 4.340 0.001 0.000 0.209 125 L C 2.350 179.370 176.870 0.251 0.000 1.083 125 L CA 1.402 56.372 54.840 0.217 0.000 0.752 125 L CB -0.517 41.687 42.059 0.243 0.000 0.899 125 L HN 0.283 nan 8.230 nan 0.000 0.433 126 D N 0.046 120.573 120.400 0.212 0.000 2.117 126 D HA -0.188 4.453 4.640 0.001 0.000 0.197 126 D C 2.170 178.539 176.300 0.116 0.000 0.987 126 D CA 1.304 55.412 54.000 0.180 0.000 0.829 126 D CB 0.190 41.093 40.800 0.171 0.000 0.961 126 D HN 0.115 nan 8.370 nan 0.000 0.460 127 K N -0.707 119.755 120.400 0.103 0.000 2.057 127 K HA -0.128 4.193 4.320 0.001 0.000 0.207 127 K C 2.077 178.725 176.600 0.081 0.000 1.049 127 K CA 0.992 57.320 56.287 0.069 0.000 0.931 127 K CB -0.377 32.159 32.500 0.059 0.000 0.714 127 K HN 0.212 nan 8.250 nan 0.000 0.440 128 F N 2.055 121.999 119.950 -0.009 0.000 2.095 128 F HA -0.175 4.352 4.527 0.001 0.000 0.298 128 F C 1.731 177.505 175.800 -0.043 0.000 1.104 128 F CA 1.368 59.348 58.000 -0.033 0.000 1.232 128 F CB -0.266 38.710 39.000 -0.041 0.000 0.987 128 F HN -0.113 nan 8.300 nan 0.000 0.475 129 L N -0.047 121.099 121.223 -0.127 0.000 2.093 129 L HA -0.151 4.189 4.340 0.001 0.000 0.208 129 L C 2.812 179.570 176.870 -0.186 0.000 1.085 129 L CA 1.042 55.742 54.840 -0.233 0.000 0.755 129 L CB -1.214 40.842 42.059 -0.006 0.000 0.904 129 L HN 0.280 nan 8.230 nan 0.000 0.435 130 A N -0.572 122.189 122.820 -0.098 0.000 1.933 130 A HA -0.176 4.145 4.320 0.001 0.000 0.218 130 A C 2.512 180.007 177.584 -0.150 0.000 1.175 130 A CA 2.020 54.005 52.037 -0.086 0.000 0.628 130 A CB -0.506 18.470 19.000 -0.040 0.000 0.814 130 A HN 0.367 nan 8.150 nan 0.000 0.444 131 S N -0.431 115.161 115.700 -0.179 0.000 2.368 131 S HA -0.115 4.356 4.470 0.001 0.000 0.224 131 S C 1.890 176.331 174.600 -0.265 0.000 1.029 131 S CA 1.355 59.439 58.200 -0.193 0.000 0.988 131 S CB -0.452 62.657 63.200 -0.153 0.000 0.838 131 S HN 0.336 nan 8.310 nan 0.000 0.462 132 V N 1.857 121.531 119.914 -0.401 0.000 2.343 132 V HA -0.170 3.950 4.120 0.001 0.000 0.247 132 V C 2.416 178.335 176.094 -0.292 0.000 1.051 132 V CA 1.870 63.943 62.300 -0.379 0.000 1.036 132 V CB -0.924 30.584 31.823 -0.526 0.000 0.654 132 V HN 0.428 nan 8.190 nan 0.000 0.451 133 S N -0.391 115.146 115.700 -0.271 0.000 2.370 133 S HA -0.217 4.254 4.470 0.001 0.000 0.226 133 S C 2.075 176.363 174.600 -0.519 0.000 1.033 133 S CA 1.985 59.940 58.200 -0.408 0.000 1.011 133 S CB -0.434 62.654 63.200 -0.188 0.000 0.852 133 S HN 0.690 nan 8.310 nan 0.000 0.457 134 T N 2.042 116.409 114.554 -0.311 0.000 2.746 134 T HA -0.050 4.301 4.350 0.001 0.000 0.267 134 T C 1.949 176.522 174.700 -0.212 0.000 1.039 134 T CA 1.193 63.146 62.100 -0.245 0.000 1.142 134 T CB -0.383 68.384 68.868 -0.169 0.000 0.866 134 T HN 0.198 nan 8.240 nan 0.000 0.444 135 V N 1.729 121.529 119.914 -0.190 0.000 2.295 135 V HA -0.092 4.028 4.120 0.001 0.000 0.246 135 V C 2.448 178.526 176.094 -0.028 0.000 1.049 135 V CA 1.421 63.674 62.300 -0.080 0.000 1.024 135 V CB -0.666 31.110 31.823 -0.080 0.000 0.648 135 V HN 0.464 nan 8.190 nan 0.000 0.447 136 L N 0.738 121.837 121.223 -0.206 0.000 2.362 136 L HA -0.089 4.252 4.340 0.001 0.000 0.219 136 L C 2.305 179.016 176.870 -0.266 0.000 1.134 136 L CA 1.833 56.542 54.840 -0.218 0.000 0.807 136 L CB -0.907 40.945 42.059 -0.345 0.000 0.927 136 L HN 0.612 nan 8.230 nan 0.000 0.447 137 T N -5.765 108.552 114.554 -0.395 0.000 3.069 137 T HA 0.147 4.498 4.350 0.001 0.000 0.252 137 T C 0.765 175.375 174.700 -0.151 0.000 1.053 137 T CA -0.262 61.657 62.100 -0.302 0.000 0.964 137 T CB 0.277 68.896 68.868 -0.414 0.000 1.005 137 T HN -0.007 nan 8.240 nan 0.000 0.532 138 S N 1.604 117.261 115.700 -0.070 0.000 2.541 138 S HA 0.460 4.930 4.470 0.001 0.000 0.283 138 S C -0.293 174.312 174.600 0.007 0.000 1.196 138 S CA -0.852 57.357 58.200 0.016 0.000 1.062 138 S CB 1.216 64.487 63.200 0.119 0.000 1.009 138 S HN 0.301 nan 8.310 nan 0.000 0.502 139 K N 2.765 123.115 120.400 -0.083 0.000 2.347 139 K HA 0.226 4.546 4.320 0.001 0.000 0.262 139 K C -0.789 175.827 176.600 0.027 0.000 1.052 139 K CA -0.278 55.869 56.287 -0.233 0.000 0.946 139 K CB 0.553 32.779 32.500 -0.457 0.000 1.220 139 K HN 0.824 nan 8.250 nan 0.000 0.450 140 Y N 0.108 120.458 120.300 0.083 0.000 2.682 140 Y HA 0.468 5.018 4.550 0.001 0.000 0.251 140 Y C -0.018 175.924 175.900 0.070 0.000 1.172 140 Y CA -1.037 57.094 58.100 0.053 0.000 1.186 140 Y CB 0.351 38.821 38.460 0.016 0.000 1.216 140 Y HN 0.219 nan 8.280 nan 0.000 0.540 141 R N 0.000 120.460 120.500 -0.067 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.057 56.100 -0.071 0.000 0.921 141 R CB 0.000 30.159 30.300 -0.236 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535