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 1aj9_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSSQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 L N 3.379 124.617 121.223 0.025 0.000 2.652 2 L HA 0.156 4.497 4.340 0.001 0.000 0.284 2 L C 1.030 177.910 176.870 0.016 0.000 1.204 2 L CA 0.419 55.277 54.840 0.031 0.000 1.105 2 L CB -0.136 41.958 42.059 0.058 0.000 1.393 2 L HN 0.823 nan 8.230 nan 0.000 0.452 3 S N 2.964 118.669 115.700 0.009 0.000 2.608 3 S HA 0.266 4.737 4.470 0.001 0.000 0.261 3 S C -1.392 173.208 174.600 -0.000 0.000 1.314 3 S CA -1.214 56.988 58.200 0.002 0.000 0.992 3 S CB 0.682 63.882 63.200 -0.001 0.000 0.935 3 S HN 0.298 nan 8.310 nan 0.000 0.564 4 P HA -0.121 nan 4.420 nan 0.000 0.216 4 P C 1.539 178.834 177.300 -0.009 0.000 1.153 4 P CA 2.042 65.138 63.100 -0.006 0.000 0.858 4 P CB -0.462 31.235 31.700 -0.006 0.000 0.789 5 A N 0.289 123.104 122.820 -0.008 0.000 1.933 5 A HA -0.214 4.107 4.320 0.001 0.000 0.218 5 A C 2.049 179.626 177.584 -0.012 0.000 1.175 5 A CA 2.026 54.057 52.037 -0.010 0.000 0.628 5 A CB -1.323 17.671 19.000 -0.009 0.000 0.814 5 A HN 0.106 nan 8.150 nan 0.000 0.444 6 D N 0.011 120.406 120.400 -0.009 0.000 2.104 6 D HA -0.160 4.480 4.640 0.001 0.000 0.194 6 D C 1.875 178.159 176.300 -0.027 0.000 0.994 6 D CA 1.596 55.591 54.000 -0.008 0.000 0.830 6 D CB -0.353 40.453 40.800 0.009 0.000 0.959 6 D HN 0.491 nan 8.370 nan 0.000 0.452 7 K N 0.155 120.540 120.400 -0.024 0.000 2.074 7 K HA -0.124 4.197 4.320 0.001 0.000 0.209 7 K C 2.236 178.804 176.600 -0.053 0.000 1.048 7 K CA 1.626 57.888 56.287 -0.043 0.000 0.926 7 K CB -0.220 32.266 32.500 -0.024 0.000 0.713 7 K HN 0.107 nan 8.250 nan 0.000 0.444 8 T N 0.706 115.241 114.554 -0.032 0.000 2.708 8 T HA -0.122 4.228 4.350 0.001 0.000 0.266 8 T C 1.538 176.225 174.700 -0.022 0.000 1.037 8 T CA 1.581 63.667 62.100 -0.023 0.000 1.146 8 T CB -0.433 68.427 68.868 -0.013 0.000 0.865 8 T HN 0.334 nan 8.240 nan 0.000 0.435 9 N N 0.514 119.200 118.700 -0.023 0.000 2.104 9 N HA -0.104 4.637 4.740 0.001 0.000 0.190 9 N C 1.879 177.380 175.510 -0.015 0.000 1.024 9 N CA 1.021 54.063 53.050 -0.013 0.000 0.853 9 N CB -0.254 38.226 38.487 -0.012 0.000 1.008 9 N HN 0.128 nan 8.380 nan 0.000 0.424 10 V N 1.742 121.613 119.914 -0.071 0.000 2.237 10 V HA -0.239 3.882 4.120 0.001 0.000 0.245 10 V C 2.045 178.099 176.094 -0.067 0.000 1.046 10 V CA 1.637 63.845 62.300 -0.154 0.000 1.007 10 V CB -0.484 31.082 31.823 -0.427 0.000 0.638 10 V HN 0.281 nan 8.190 nan 0.000 0.445 11 K N 0.548 120.905 120.400 -0.072 0.000 2.044 11 K HA -0.226 4.094 4.320 0.001 0.000 0.210 11 K C 2.327 178.962 176.600 0.058 0.000 1.049 11 K CA 1.695 57.985 56.287 0.006 0.000 0.927 11 K CB -0.586 31.903 32.500 -0.019 0.000 0.713 11 K HN 0.475 nan 8.250 nan 0.000 0.443 12 A N 1.684 124.524 122.820 0.034 0.000 1.865 12 A HA -0.186 4.135 4.320 0.001 0.000 0.217 12 A C 2.435 180.062 177.584 0.072 0.000 1.191 12 A CA 2.211 54.273 52.037 0.041 0.000 0.623 12 A CB -0.836 18.180 19.000 0.027 0.000 0.826 12 A HN 0.379 nan 8.150 nan 0.000 0.444 13 A N -2.168 120.715 122.820 0.106 0.000 1.929 13 A HA -0.097 4.224 4.320 0.001 0.000 0.216 13 A C 2.121 179.825 177.584 0.200 0.000 1.176 13 A CA 1.017 53.148 52.037 0.156 0.000 0.628 13 A CB -0.805 18.308 19.000 0.188 0.000 0.816 13 A HN 0.799 nan 8.150 nan 0.000 0.444 14 W N 0.655 121.943 121.300 -0.021 0.000 2.335 14 W HA -0.189 4.472 4.660 0.001 0.000 0.311 14 W C 2.262 178.780 176.519 -0.003 0.000 1.213 14 W CA 1.454 58.788 57.345 -0.018 0.000 1.274 14 W CB -0.436 28.982 29.460 -0.071 0.000 1.148 14 W HN 0.436 nan 8.180 nan 0.000 0.498 15 G N 0.752 109.577 108.800 0.042 0.000 2.529 15 G HA2 -0.338 3.622 3.960 0.001 0.000 0.219 15 G HA3 -0.338 3.622 3.960 0.001 0.000 0.219 15 G C 1.317 176.177 174.900 -0.067 0.000 1.177 15 G CA 1.307 46.394 45.100 -0.022 0.000 0.773 15 G HN 0.114 nan 8.290 nan 0.000 0.573 16 K N -0.227 120.149 120.400 -0.040 0.000 2.555 16 K HA 0.215 4.536 4.320 0.001 0.000 0.193 16 K C 2.141 178.688 176.600 -0.088 0.000 1.032 16 K CA 0.030 56.293 56.287 -0.039 0.000 1.004 16 K CB 0.152 32.653 32.500 0.002 0.000 0.804 16 K HN 0.277 nan 8.250 nan 0.000 0.496 17 V N -0.801 118.990 119.914 -0.205 0.000 2.685 17 V HA 0.079 4.200 4.120 0.001 0.000 0.244 17 V C 1.600 177.505 176.094 -0.315 0.000 1.054 17 V CA 0.972 63.069 62.300 -0.339 0.000 1.076 17 V CB -0.642 30.814 31.823 -0.611 0.000 0.725 17 V HN 0.556 nan 8.190 nan 0.000 0.467 18 G N 1.070 109.694 108.800 -0.294 0.000 2.648 18 G HA2 -0.393 3.568 3.960 0.001 0.000 0.357 18 G HA3 -0.393 3.568 3.960 0.001 0.000 0.357 18 G C 1.302 176.059 174.900 -0.237 0.000 1.342 18 G CA 1.152 46.127 45.100 -0.209 0.000 0.978 18 G HN 1.011 nan 8.290 nan 0.000 0.532 19 A N -1.050 121.637 122.820 -0.221 0.000 2.194 19 A HA -0.056 4.264 4.320 0.001 0.000 0.220 19 A C 1.706 179.050 177.584 -0.400 0.000 1.162 19 A CA 2.146 54.007 52.037 -0.294 0.000 0.674 19 A CB -0.683 18.143 19.000 -0.290 0.000 0.789 19 A HN 0.777 nan 8.150 nan 0.000 0.470 20 H N -1.346 117.444 119.070 -0.468 0.000 2.517 20 H HA 0.389 4.946 4.556 0.001 0.000 0.282 20 H C 2.046 176.877 175.328 -0.827 0.000 1.023 20 H CA 0.315 55.935 56.048 -0.712 0.000 1.169 20 H CB -0.021 29.031 29.762 -1.184 0.000 1.454 20 H HN 0.546 nan 8.280 nan 0.000 0.556 21 A N 1.433 123.979 122.820 -0.457 0.000 1.908 21 A HA -0.129 4.191 4.320 0.001 0.000 0.218 21 A C 2.675 180.174 177.584 -0.142 0.000 1.181 21 A CA 1.605 53.423 52.037 -0.366 0.000 0.627 21 A CB -1.040 17.777 19.000 -0.304 0.000 0.818 21 A HN 0.488 nan 8.150 nan 0.000 0.445 22 G N -0.288 108.442 108.800 -0.116 0.000 2.433 22 G HA2 -0.206 3.754 3.960 0.001 0.000 0.216 22 G HA3 -0.206 3.754 3.960 0.001 0.000 0.216 22 G C 1.370 176.267 174.900 -0.005 0.000 1.186 22 G CA 0.921 46.002 45.100 -0.033 0.000 0.779 22 G HN 0.674 nan 8.290 nan 0.000 0.543 23 E N -0.296 119.879 120.200 -0.041 0.000 2.118 23 E HA -0.174 4.177 4.350 0.001 0.000 0.195 23 E C 2.212 178.910 176.600 0.164 0.000 0.992 23 E CA 1.047 57.467 56.400 0.032 0.000 0.804 23 E CB -0.225 29.485 29.700 0.018 0.000 0.741 23 E HN 0.519 nan 8.360 nan 0.000 0.458 24 Y N 0.477 120.739 120.300 -0.063 0.000 2.337 24 Y HA 0.053 4.604 4.550 0.001 0.000 0.293 24 Y C 2.553 178.456 175.900 0.003 0.000 1.123 24 Y CA 0.649 58.711 58.100 -0.063 0.000 1.201 24 Y CB -1.111 37.289 38.460 -0.101 0.000 1.011 24 Y HN 0.050 nan 8.280 nan 0.000 0.545 25 G N 0.121 109.030 108.800 0.182 0.000 2.459 25 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 25 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 25 G C 2.004 176.951 174.900 0.078 0.000 1.183 25 G CA 1.526 46.701 45.100 0.125 0.000 0.776 25 G HN 0.432 nan 8.290 nan 0.000 0.552 26 A N 1.004 123.869 122.820 0.075 0.000 1.865 26 A HA -0.127 4.194 4.320 0.001 0.000 0.217 26 A C 2.215 179.814 177.584 0.026 0.000 1.191 26 A CA 2.263 54.334 52.037 0.058 0.000 0.623 26 A CB -0.670 18.358 19.000 0.046 0.000 0.826 26 A HN 0.547 nan 8.150 nan 0.000 0.444 27 E N -0.103 120.119 120.200 0.037 0.000 2.118 27 E HA -0.118 4.233 4.350 0.001 0.000 0.195 27 E C 1.989 178.577 176.600 -0.020 0.000 0.992 27 E CA 1.319 57.726 56.400 0.012 0.000 0.804 27 E CB -0.325 29.399 29.700 0.039 0.000 0.741 27 E HN 0.515 nan 8.360 nan 0.000 0.458 28 A N 0.931 123.745 122.820 -0.009 0.000 1.930 28 A HA -0.095 4.226 4.320 0.001 0.000 0.217 28 A C 2.208 179.716 177.584 -0.127 0.000 1.175 28 A CA 1.022 53.032 52.037 -0.045 0.000 0.627 28 A CB -0.572 18.430 19.000 0.003 0.000 0.815 28 A HN 0.343 nan 8.150 nan 0.000 0.443 29 L N -0.876 120.252 121.223 -0.159 0.000 1.994 29 L HA -0.233 4.108 4.340 0.001 0.000 0.208 29 L C 2.679 179.249 176.870 -0.501 0.000 1.071 29 L CA 2.003 56.596 54.840 -0.411 0.000 0.745 29 L CB -0.502 41.431 42.059 -0.210 0.000 0.892 29 L HN 0.605 nan 8.230 nan 0.000 0.431 30 E N 0.226 120.346 120.200 -0.133 0.000 2.097 30 E HA -0.270 4.081 4.350 0.001 0.000 0.196 30 E C 2.331 178.924 176.600 -0.012 0.000 1.000 30 E CA 1.387 57.800 56.400 0.021 0.000 0.804 30 E CB 0.057 29.763 29.700 0.009 0.000 0.740 30 E HN 0.304 nan 8.360 nan 0.000 0.454 31 R N -0.141 120.319 120.500 -0.065 0.000 2.091 31 R HA -0.154 4.186 4.340 0.001 0.000 0.238 31 R C 2.576 178.848 176.300 -0.046 0.000 1.136 31 R CA 1.828 57.896 56.100 -0.053 0.000 0.959 31 R CB -0.365 29.899 30.300 -0.060 0.000 0.856 31 R HN 0.366 nan 8.270 nan 0.000 0.437 32 M N 0.065 119.610 119.600 -0.092 0.000 2.086 32 M HA -0.163 4.318 4.480 0.001 0.000 0.261 32 M C 1.472 177.806 176.300 0.057 0.000 1.067 32 M CA 1.760 57.072 55.300 0.021 0.000 1.116 32 M CB -0.051 32.409 32.600 -0.233 0.000 1.348 32 M HN -0.006 nan 8.290 nan 0.000 0.407 33 F N 0.858 120.830 119.950 0.037 0.000 2.069 33 F HA -0.234 4.293 4.527 0.001 0.000 0.298 33 F C 2.158 177.952 175.800 -0.011 0.000 1.113 33 F CA 1.419 59.423 58.000 0.006 0.000 1.214 33 F CB -1.328 37.643 39.000 -0.048 0.000 0.978 33 F HN 0.144 nan 8.300 nan 0.000 0.474 34 L N -0.799 120.497 121.223 0.121 0.000 2.005 34 L HA -0.168 4.173 4.340 0.001 0.000 0.207 34 L C 2.388 179.185 176.870 -0.122 0.000 1.072 34 L CA 1.720 56.568 54.840 0.013 0.000 0.744 34 L CB -1.290 40.769 42.059 0.000 0.000 0.895 34 L HN 0.108 nan 8.230 nan 0.000 0.433 35 S N -0.387 115.140 115.700 -0.289 0.000 2.406 35 S HA -0.032 4.439 4.470 0.001 0.000 0.228 35 S C 0.510 174.544 174.600 -0.943 0.000 1.020 35 S CA 0.897 58.688 58.200 -0.683 0.000 0.965 35 S CB -0.184 62.470 63.200 -0.911 0.000 0.798 35 S HN 0.204 nan 8.310 nan 0.000 0.488 36 F N 1.257 121.252 119.950 0.075 0.000 2.449 36 F HA 0.428 4.956 4.527 0.001 0.000 0.344 36 F C -2.279 173.590 175.800 0.115 0.000 1.180 36 F CA -2.869 55.181 58.000 0.083 0.000 1.209 36 F CB 0.800 39.844 39.000 0.073 0.000 1.440 36 F HN -0.070 nan 8.300 nan 0.000 0.526 37 P HA -0.185 nan 4.420 nan 0.000 0.216 37 P C 2.063 179.464 177.300 0.168 0.000 1.150 37 P CA 1.531 64.714 63.100 0.139 0.000 0.843 37 P CB 0.228 31.972 31.700 0.073 0.000 0.787 38 T N -0.989 113.674 114.554 0.181 0.000 2.803 38 T HA -0.151 4.199 4.350 0.001 0.000 0.269 38 T C 1.734 176.566 174.700 0.220 0.000 1.052 38 T CA 2.216 64.412 62.100 0.161 0.000 1.136 38 T CB -1.123 67.839 68.868 0.155 0.000 0.864 38 T HN 0.276 nan 8.240 nan 0.000 0.467 39 T N -0.572 114.173 114.554 0.317 0.000 2.977 39 T HA -0.000 4.351 4.350 0.001 0.000 0.271 39 T C 1.776 176.804 174.700 0.546 0.000 1.105 39 T CA 0.897 63.266 62.100 0.449 0.000 1.116 39 T CB -0.369 68.734 68.868 0.391 0.000 0.878 39 T HN 0.417 nan 8.240 nan 0.000 0.509 40 K N 0.379 120.998 120.400 0.365 0.000 2.442 40 K HA -0.003 4.318 4.320 0.001 0.000 0.198 40 K C 2.198 178.866 176.600 0.113 0.000 1.042 40 K CA 1.002 57.400 56.287 0.185 0.000 0.958 40 K CB -0.296 32.216 32.500 0.020 0.000 0.766 40 K HN 0.330 nan 8.250 nan 0.000 0.474 41 T N -0.307 114.295 114.554 0.080 0.000 3.113 41 T HA -0.056 4.295 4.350 0.001 0.000 0.263 41 T C 0.698 175.215 174.700 -0.305 0.000 1.143 41 T CA 0.751 62.771 62.100 -0.132 0.000 1.090 41 T CB -0.023 68.698 68.868 -0.245 0.000 0.922 41 T HN 0.204 nan 8.240 nan 0.000 0.521 42 Y N -0.768 119.483 120.300 -0.081 0.000 2.458 42 Y HA 0.393 4.944 4.550 0.001 0.000 0.256 42 Y C -0.008 175.413 175.900 -0.799 0.000 1.159 42 Y CA -0.520 57.345 58.100 -0.392 0.000 1.261 42 Y CB 0.464 38.622 38.460 -0.504 0.000 1.119 42 Y HN 0.176 nan 8.280 nan 0.000 0.524 43 F N 0.658 120.440 119.950 -0.279 0.000 2.564 43 F HA 0.349 4.877 4.527 0.001 0.000 0.329 43 F C -1.875 173.585 175.800 -0.568 0.000 1.458 43 F CA -2.373 55.170 58.000 -0.762 0.000 1.117 43 F CB 0.693 39.051 39.000 -1.069 0.000 1.383 43 F HN -0.135 nan 8.300 nan 0.000 0.571 44 P HA -0.175 nan 4.420 nan 0.000 0.217 44 P C 1.030 178.374 177.300 0.074 0.000 1.151 44 P CA 1.723 64.819 63.100 -0.007 0.000 0.828 44 P CB -0.186 31.555 31.700 0.068 0.000 0.788 45 H N -3.243 115.909 119.070 0.137 0.000 2.561 45 H HA 0.143 4.700 4.556 0.001 0.000 0.278 45 H C 0.258 175.772 175.328 0.311 0.000 1.014 45 H CA -0.282 55.885 56.048 0.198 0.000 1.211 45 H CB -0.796 29.095 29.762 0.216 0.000 1.365 45 H HN 0.041 nan 8.280 nan 0.000 0.594 46 F N 1.189 121.052 119.950 -0.145 0.000 2.483 46 F HA 0.248 4.775 4.527 0.001 0.000 0.329 46 F C 0.015 175.747 175.800 -0.114 0.000 1.064 46 F CA -2.216 55.713 58.000 -0.119 0.000 0.986 46 F CB 1.411 40.285 39.000 -0.209 0.000 1.218 46 F HN 0.031 nan 8.300 nan 0.000 0.484 47 D N 1.619 122.070 120.400 0.086 0.000 2.396 47 D HA 0.281 4.922 4.640 0.001 0.000 0.225 47 D C -0.020 176.286 176.300 0.009 0.000 1.121 47 D CA -0.140 53.873 54.000 0.022 0.000 0.853 47 D CB 0.620 41.423 40.800 0.005 0.000 1.043 47 D HN 0.198 nan 8.370 nan 0.000 0.500 48 L N 2.925 124.114 121.223 -0.058 0.000 2.653 48 L HA 0.188 4.528 4.340 0.001 0.000 0.232 48 L C 0.582 177.445 176.870 -0.011 0.000 1.169 48 L CA 0.086 54.853 54.840 -0.122 0.000 0.951 48 L CB -1.451 40.391 42.059 -0.362 0.000 1.181 48 L HN 0.353 nan 8.230 nan 0.000 0.460 49 S N -3.017 112.695 115.700 0.021 0.000 2.600 49 S HA 0.139 4.610 4.470 0.001 0.000 0.265 49 S C 1.160 175.825 174.600 0.108 0.000 1.325 49 S CA -0.385 57.853 58.200 0.064 0.000 1.002 49 S CB 0.921 64.155 63.200 0.057 0.000 0.921 49 S HN 0.382 nan 8.310 nan 0.000 0.554 50 H N 1.946 121.037 119.070 0.034 0.000 2.734 50 H HA -0.170 4.387 4.556 0.001 0.000 0.206 50 H C 2.174 177.529 175.328 0.046 0.000 0.991 50 H CA 2.662 58.734 56.048 0.042 0.000 1.539 50 H CB -1.088 28.692 29.762 0.029 0.000 2.056 50 H HN 0.841 nan 8.280 nan 0.000 1.035 51 G N 0.102 108.990 108.800 0.145 0.000 2.726 51 G HA2 -0.196 3.765 3.960 0.001 0.000 0.207 51 G HA3 -0.196 3.765 3.960 0.001 0.000 0.207 51 G C 0.315 175.231 174.900 0.026 0.000 1.157 51 G CA 0.823 45.960 45.100 0.063 0.000 0.787 51 G HN 0.582 nan 8.290 nan 0.000 0.539 52 S N -0.392 115.320 115.700 0.021 0.000 2.563 52 S HA 0.116 4.586 4.470 0.001 0.000 0.294 52 S C 1.740 176.338 174.600 -0.005 0.000 1.279 52 S CA 0.293 58.498 58.200 0.008 0.000 1.069 52 S CB 0.750 63.961 63.200 0.017 0.000 0.828 52 S HN 0.201 nan 8.310 nan 0.000 0.497 53 S N 3.997 119.683 115.700 -0.022 0.000 2.436 53 S HA -0.050 4.421 4.470 0.001 0.000 0.228 53 S C 1.911 176.475 174.600 -0.059 0.000 1.014 53 S CA 0.678 58.861 58.200 -0.027 0.000 0.950 53 S CB -0.182 63.000 63.200 -0.030 0.000 0.784 53 S HN 0.827 nan 8.310 nan 0.000 0.504 54 Q N 0.493 120.213 119.800 -0.133 0.000 2.061 54 Q HA -0.113 4.227 4.340 0.001 0.000 0.204 54 Q C 2.211 178.103 176.000 -0.180 0.000 0.984 54 Q CA 1.636 57.229 55.803 -0.349 0.000 0.846 54 Q CB -0.294 28.102 28.738 -0.571 0.000 0.902 54 Q HN 0.408 nan 8.270 nan 0.000 0.421 55 V N 0.915 120.850 119.914 0.036 0.000 2.323 55 V HA -0.213 3.908 4.120 0.001 0.000 0.244 55 V C 2.243 178.438 176.094 0.169 0.000 1.041 55 V CA 1.404 63.838 62.300 0.223 0.000 1.025 55 V CB -0.547 31.421 31.823 0.242 0.000 0.656 55 V HN 0.231 nan 8.190 nan 0.000 0.451 56 K N 0.766 121.214 120.400 0.078 0.000 2.032 56 K HA -0.159 4.162 4.320 0.001 0.000 0.209 56 K C 2.229 178.874 176.600 0.074 0.000 1.048 56 K CA 1.796 58.118 56.287 0.058 0.000 0.927 56 K CB -0.929 31.584 32.500 0.023 0.000 0.712 56 K HN 0.536 nan 8.250 nan 0.000 0.441 57 G N -0.832 108.010 108.800 0.070 0.000 2.422 57 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 57 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 57 G C 1.431 176.421 174.900 0.151 0.000 1.140 57 G CA 1.034 46.180 45.100 0.077 0.000 0.775 57 G HN 0.435 nan 8.290 nan 0.000 0.545 58 H N 0.152 119.296 119.070 0.123 0.000 2.512 58 H HA 0.164 4.721 4.556 0.001 0.000 0.279 58 H C 2.544 177.983 175.328 0.186 0.000 0.999 58 H CA 1.125 57.313 56.048 0.232 0.000 1.283 58 H CB -0.071 29.972 29.762 0.468 0.000 1.421 58 H HN 0.219 nan 8.280 nan 0.000 0.554 59 G N 0.162 109.039 108.800 0.128 0.000 2.421 59 G HA2 -0.175 3.786 3.960 0.001 0.000 0.217 59 G HA3 -0.175 3.786 3.960 0.001 0.000 0.217 59 G C 1.396 176.316 174.900 0.034 0.000 1.143 59 G CA 0.343 45.481 45.100 0.064 0.000 0.784 59 G HN 0.370 nan 8.290 nan 0.000 0.541 60 K N 0.780 121.200 120.400 0.034 0.000 2.155 60 K HA 0.019 4.340 4.320 0.001 0.000 0.203 60 K C 2.370 178.984 176.600 0.024 0.000 1.052 60 K CA 0.814 57.118 56.287 0.029 0.000 0.948 60 K CB 0.002 32.517 32.500 0.024 0.000 0.728 60 K HN 0.185 nan 8.250 nan 0.000 0.448 61 K N 0.987 121.381 120.400 -0.009 0.000 2.062 61 K HA -0.048 4.273 4.320 0.001 0.000 0.205 61 K C 2.219 178.798 176.600 -0.035 0.000 1.051 61 K CA 0.995 57.269 56.287 -0.022 0.000 0.941 61 K CB -0.644 31.848 32.500 -0.014 0.000 0.719 61 K HN -0.040 nan 8.250 nan 0.000 0.440 62 V N 2.383 122.238 119.914 -0.098 0.000 2.261 62 V HA -0.256 3.865 4.120 0.001 0.000 0.246 62 V C 2.708 178.850 176.094 0.081 0.000 1.047 62 V CA 2.127 64.413 62.300 -0.022 0.000 1.015 62 V CB -0.999 30.801 31.823 -0.038 0.000 0.642 62 V HN 0.367 nan 8.190 nan 0.000 0.446 63 A N 0.051 122.942 122.820 0.119 0.000 1.917 63 A HA -0.294 4.027 4.320 0.001 0.000 0.219 63 A C 1.962 179.674 177.584 0.212 0.000 1.182 63 A CA 2.226 54.398 52.037 0.225 0.000 0.633 63 A CB -0.717 18.388 19.000 0.175 0.000 0.819 63 A HN 0.581 nan 8.150 nan 0.000 0.448 64 D N 0.022 120.499 120.400 0.129 0.000 2.117 64 D HA -0.052 4.588 4.640 0.001 0.000 0.197 64 D C 2.190 178.562 176.300 0.120 0.000 0.987 64 D CA 1.563 55.634 54.000 0.119 0.000 0.829 64 D CB -0.470 40.379 40.800 0.082 0.000 0.961 64 D HN 0.457 nan 8.370 nan 0.000 0.460 65 A N 0.579 123.456 122.820 0.095 0.000 1.930 65 A HA -0.054 4.267 4.320 0.001 0.000 0.217 65 A C 2.348 179.973 177.584 0.068 0.000 1.175 65 A CA 0.640 52.720 52.037 0.071 0.000 0.627 65 A CB -0.635 18.397 19.000 0.053 0.000 0.815 65 A HN 0.190 nan 8.150 nan 0.000 0.443 66 L N -0.532 120.740 121.223 0.082 0.000 2.201 66 L HA -0.127 4.213 4.340 0.001 0.000 0.212 66 L C 2.622 179.486 176.870 -0.010 0.000 1.105 66 L CA 1.535 56.381 54.840 0.010 0.000 0.775 66 L CB -0.820 41.217 42.059 -0.037 0.000 0.913 66 L HN 0.350 nan 8.230 nan 0.000 0.440 67 T N -0.439 114.230 114.554 0.192 0.000 2.777 67 T HA -0.167 4.184 4.350 0.001 0.000 0.266 67 T C 1.656 176.464 174.700 0.180 0.000 1.040 67 T CA 1.741 64.019 62.100 0.296 0.000 1.141 67 T CB -0.347 68.745 68.868 0.373 0.000 0.868 67 T HN 0.382 nan 8.240 nan 0.000 0.444 68 N N 1.840 120.638 118.700 0.162 0.000 2.244 68 N HA 0.005 4.746 4.740 0.001 0.000 0.183 68 N C 1.840 177.482 175.510 0.220 0.000 1.016 68 N CA 1.410 54.576 53.050 0.194 0.000 0.866 68 N CB -0.405 38.150 38.487 0.114 0.000 0.980 68 N HN 0.332 nan 8.380 nan 0.000 0.430 69 A N 0.210 123.118 122.820 0.147 0.000 1.897 69 A HA 0.026 4.347 4.320 0.001 0.000 0.215 69 A C 2.424 180.146 177.584 0.231 0.000 1.181 69 A CA 1.362 53.498 52.037 0.165 0.000 0.620 69 A CB -0.889 18.160 19.000 0.081 0.000 0.821 69 A HN 0.178 nan 8.150 nan 0.000 0.443 70 V N -0.070 119.930 119.914 0.143 0.000 2.287 70 V HA -0.264 3.856 4.120 0.001 0.000 0.248 70 V C 2.990 179.070 176.094 -0.023 0.000 1.053 70 V CA 2.060 64.305 62.300 -0.091 0.000 1.027 70 V CB -1.028 30.617 31.823 -0.296 0.000 0.646 70 V HN 0.599 nan 8.190 nan 0.000 0.447 71 A N -1.925 120.915 122.820 0.033 0.000 2.119 71 A HA -0.112 4.209 4.320 0.001 0.000 0.217 71 A C 1.425 178.830 177.584 -0.298 0.000 1.153 71 A CA 1.004 52.990 52.037 -0.086 0.000 0.692 71 A CB -0.363 18.614 19.000 -0.038 0.000 0.799 71 A HN 0.744 nan 8.150 nan 0.000 0.458 72 H N -1.484 117.607 119.070 0.036 0.000 2.676 72 H HA 0.182 4.738 4.556 0.001 0.000 0.238 72 H C 1.164 176.515 175.328 0.039 0.000 1.276 72 H CA 0.026 56.093 56.048 0.030 0.000 0.983 72 H CB 0.340 30.116 29.762 0.024 0.000 2.000 72 H HN 0.169 nan 8.280 nan 0.000 0.584 73 V N 0.983 120.957 119.914 0.100 0.000 2.250 73 V HA -0.284 3.836 4.120 0.001 0.000 0.250 73 V C 1.453 177.599 176.094 0.086 0.000 1.060 73 V CA 2.282 64.651 62.300 0.115 0.000 1.030 73 V CB 0.041 31.902 31.823 0.064 0.000 0.643 73 V HN 0.417 nan 8.190 nan 0.000 0.445 74 D N -0.671 119.763 120.400 0.057 0.000 2.378 74 D HA 0.018 4.658 4.640 0.001 0.000 0.227 74 D C 0.615 176.944 176.300 0.048 0.000 1.012 74 D CA 1.154 55.179 54.000 0.041 0.000 0.905 74 D CB -0.023 40.792 40.800 0.024 0.000 0.895 74 D HN 0.702 nan 8.370 nan 0.000 0.532 75 D N -1.335 119.107 120.400 0.070 0.000 3.484 75 D HA 0.062 4.703 4.640 0.001 0.000 0.315 75 D C 1.269 177.599 176.300 0.050 0.000 1.516 75 D CA -0.038 53.997 54.000 0.058 0.000 0.755 75 D CB -0.231 40.613 40.800 0.073 0.000 1.306 75 D HN -0.163 nan 8.370 nan 0.000 0.615 76 M N -0.017 119.606 119.600 0.039 0.000 2.108 76 M HA -0.007 4.474 4.480 0.001 0.000 0.261 76 M C -0.857 175.421 176.300 -0.036 0.000 1.066 76 M CA 1.720 57.023 55.300 0.005 0.000 1.107 76 M CB -1.250 31.339 32.600 -0.019 0.000 1.356 76 M HN 0.113 nan 8.290 nan 0.000 0.406 77 P HA -0.216 nan 4.420 nan 0.000 0.216 77 P C 0.910 178.179 177.300 -0.051 0.000 1.167 77 P CA 1.770 64.837 63.100 -0.055 0.000 0.914 77 P CB -0.235 31.439 31.700 -0.044 0.000 0.793 78 N N -0.651 118.026 118.700 -0.038 0.000 2.043 78 N HA -0.181 4.560 4.740 0.001 0.000 0.193 78 N C 1.656 177.129 175.510 -0.061 0.000 1.037 78 N CA 1.943 54.968 53.050 -0.041 0.000 0.851 78 N CB -0.972 37.497 38.487 -0.029 0.000 1.027 78 N HN 0.000 nan 8.380 nan 0.000 0.422 79 A N -0.235 122.538 122.820 -0.079 0.000 1.902 79 A HA -0.027 4.294 4.320 0.001 0.000 0.217 79 A C 1.533 179.070 177.584 -0.078 0.000 1.181 79 A CA 1.035 53.002 52.037 -0.118 0.000 0.623 79 A CB -0.442 18.467 19.000 -0.153 0.000 0.818 79 A HN 0.338 nan 8.150 nan 0.000 0.443 80 L N -0.083 121.101 121.223 -0.065 0.000 2.611 80 L HA 0.168 4.509 4.340 0.001 0.000 0.229 80 L C 2.164 178.998 176.870 -0.060 0.000 1.137 80 L CA 0.934 55.738 54.840 -0.060 0.000 0.901 80 L CB -1.295 40.713 42.059 -0.085 0.000 1.098 80 L HN 0.411 nan 8.230 nan 0.000 0.456 81 S N 1.095 116.760 115.700 -0.058 0.000 2.389 81 S HA -0.328 4.143 4.470 0.001 0.000 0.229 81 S C 2.257 176.830 174.600 -0.045 0.000 1.048 81 S CA 2.019 60.187 58.200 -0.054 0.000 1.117 81 S CB 0.058 63.234 63.200 -0.041 0.000 1.020 81 S HN 0.529 nan 8.310 nan 0.000 0.430 82 A N 1.134 123.938 122.820 -0.026 0.000 1.881 82 A HA -0.168 4.153 4.320 0.001 0.000 0.219 82 A C 2.140 179.727 177.584 0.005 0.000 1.215 82 A CA 2.087 54.120 52.037 -0.007 0.000 0.648 82 A CB -1.150 17.852 19.000 0.003 0.000 0.832 82 A HN 0.526 nan 8.150 nan 0.000 0.455 83 L N 0.195 121.434 121.223 0.026 0.000 2.131 83 L HA -0.116 4.225 4.340 0.001 0.000 0.210 83 L C 2.733 179.671 176.870 0.113 0.000 1.092 83 L CA 2.181 57.083 54.840 0.104 0.000 0.759 83 L CB -0.678 41.440 42.059 0.098 0.000 0.903 83 L HN 0.406 nan 8.230 nan 0.000 0.435 84 S N -1.043 114.640 115.700 -0.027 0.000 2.355 84 S HA -0.199 4.271 4.470 0.001 0.000 0.222 84 S C 1.743 176.213 174.600 -0.216 0.000 1.031 84 S CA 1.228 59.349 58.200 -0.132 0.000 0.993 84 S CB -0.369 62.718 63.200 -0.187 0.000 0.859 84 S HN 0.538 nan 8.310 nan 0.000 0.453 85 D N 1.361 121.640 120.400 -0.202 0.000 2.117 85 D HA -0.110 4.531 4.640 0.001 0.000 0.197 85 D C 2.005 178.194 176.300 -0.185 0.000 0.987 85 D CA 0.834 54.656 54.000 -0.297 0.000 0.829 85 D CB -0.239 40.528 40.800 -0.054 0.000 0.961 85 D HN 0.259 nan 8.370 nan 0.000 0.460 86 L N 0.643 121.824 121.223 -0.069 0.000 1.989 86 L HA -0.178 4.162 4.340 0.001 0.000 0.211 86 L C 2.188 178.992 176.870 -0.111 0.000 1.071 86 L CA 2.059 56.858 54.840 -0.069 0.000 0.749 86 L CB -0.961 41.054 42.059 -0.073 0.000 0.890 86 L HN 0.069 nan 8.230 nan 0.000 0.431 87 H N -0.884 118.157 119.070 -0.049 0.000 2.436 87 H HA 0.201 4.758 4.556 0.001 0.000 0.294 87 H C 2.049 177.334 175.328 -0.071 0.000 1.048 87 H CA 1.089 57.144 56.048 0.012 0.000 1.353 87 H CB -0.337 29.541 29.762 0.194 0.000 1.414 87 H HN 0.493 nan 8.280 nan 0.000 0.536 88 A N 0.066 122.764 122.820 -0.204 0.000 1.874 88 A HA -0.089 4.231 4.320 0.001 0.000 0.214 88 A C 1.577 179.049 177.584 -0.186 0.000 1.189 88 A CA 1.407 53.125 52.037 -0.533 0.000 0.615 88 A CB -0.388 18.057 19.000 -0.924 0.000 0.830 88 A HN 0.526 nan 8.150 nan 0.000 0.443 89 H N -1.384 117.654 119.070 -0.053 0.000 2.379 89 H HA 0.117 4.673 4.556 0.001 0.000 0.308 89 H C 2.113 177.459 175.328 0.030 0.000 1.047 89 H CA 0.789 56.843 56.048 0.010 0.000 1.371 89 H CB 0.113 29.870 29.762 -0.009 0.000 1.449 89 H HN 0.395 nan 8.280 nan 0.000 0.564 90 K N 1.447 121.935 120.400 0.146 0.000 1.965 90 K HA -0.135 4.186 4.320 0.001 0.000 0.218 90 K C 1.844 178.486 176.600 0.070 0.000 1.048 90 K CA 1.661 57.994 56.287 0.076 0.000 0.960 90 K CB -0.196 32.320 32.500 0.026 0.000 0.732 90 K HN 0.152 nan 8.250 nan 0.000 0.444 91 L N 0.015 121.268 121.223 0.050 0.000 2.270 91 L HA 0.071 4.412 4.340 0.001 0.000 0.210 91 L C 0.435 177.423 176.870 0.195 0.000 1.104 91 L CA 0.051 54.944 54.840 0.088 0.000 0.804 91 L CB -0.040 42.017 42.059 -0.004 0.000 0.937 91 L HN 0.285 nan 8.230 nan 0.000 0.450 92 R N 0.200 120.844 120.500 0.239 0.000 3.261 92 R HA -0.110 4.230 4.340 0.001 0.000 0.257 92 R C -0.809 175.731 176.300 0.401 0.000 1.014 92 R CA 0.161 56.482 56.100 0.368 0.000 0.681 92 R CB -2.730 27.733 30.300 0.272 0.000 1.155 92 R HN 0.087 nan 8.270 nan 0.000 0.424 93 V N 1.313 121.413 119.914 0.311 0.000 2.585 93 V HA -0.005 4.116 4.120 0.001 0.000 0.296 93 V C 1.334 177.573 176.094 0.242 0.000 1.035 93 V CA -0.201 62.108 62.300 0.015 0.000 1.084 93 V CB 1.010 32.749 31.823 -0.139 0.000 0.953 93 V HN 0.185 nan 8.190 nan 0.000 0.483 94 D N 6.888 127.384 120.400 0.161 0.000 2.425 94 D HA 0.084 4.725 4.640 0.001 0.000 0.247 94 D C -1.535 174.870 176.300 0.175 0.000 1.147 94 D CA -1.585 52.498 54.000 0.137 0.000 0.879 94 D CB 1.942 42.837 40.800 0.160 0.000 1.179 94 D HN 0.244 nan 8.370 nan 0.000 0.456 95 P HA -0.121 nan 4.420 nan 0.000 0.219 95 P C 1.548 178.980 177.300 0.221 0.000 1.146 95 P CA 0.415 63.697 63.100 0.305 0.000 0.808 95 P CB 0.310 32.095 31.700 0.141 0.000 0.779 96 V N -0.094 119.879 119.914 0.097 0.000 2.490 96 V HA -0.272 3.849 4.120 0.001 0.000 0.250 96 V C 1.853 177.947 176.094 -0.001 0.000 1.061 96 V CA 1.971 64.292 62.300 0.034 0.000 1.064 96 V CB -1.599 30.232 31.823 0.013 0.000 0.670 96 V HN 0.211 nan 8.190 nan 0.000 0.461 97 N N -0.155 118.536 118.700 -0.014 0.000 2.223 97 N HA -0.156 4.585 4.740 0.001 0.000 0.185 97 N C 1.703 177.077 175.510 -0.228 0.000 1.016 97 N CA 1.245 54.205 53.050 -0.151 0.000 0.863 97 N CB -0.297 38.056 38.487 -0.224 0.000 0.983 97 N HN 0.414 nan 8.380 nan 0.000 0.429 98 F N 1.627 121.528 119.950 -0.080 0.000 2.126 98 F HA -0.142 4.385 4.527 0.001 0.000 0.299 98 F C 2.207 177.954 175.800 -0.088 0.000 1.096 98 F CA 1.180 59.127 58.000 -0.089 0.000 1.255 98 F CB -0.132 38.815 39.000 -0.089 0.000 0.997 98 F HN -0.049 nan 8.300 nan 0.000 0.479 99 K N 0.114 120.549 120.400 0.059 0.000 2.155 99 K HA -0.072 4.248 4.320 0.001 0.000 0.203 99 K C 1.985 178.541 176.600 -0.074 0.000 1.052 99 K CA 1.018 57.302 56.287 -0.005 0.000 0.948 99 K CB -0.328 32.150 32.500 -0.036 0.000 0.728 99 K HN 0.329 nan 8.250 nan 0.000 0.448 100 L N 0.501 121.601 121.223 -0.204 0.000 2.109 100 L HA -0.141 4.199 4.340 0.001 0.000 0.207 100 L C 2.415 179.195 176.870 -0.150 0.000 1.086 100 L CA 0.559 55.158 54.840 -0.401 0.000 0.760 100 L CB -0.442 41.193 42.059 -0.707 0.000 0.910 100 L HN 0.127 nan 8.230 nan 0.000 0.437 101 L N -0.763 120.395 121.223 -0.109 0.000 2.131 101 L HA -0.048 4.293 4.340 0.001 0.000 0.206 101 L C 2.541 179.410 176.870 -0.002 0.000 1.087 101 L CA 1.447 56.248 54.840 -0.065 0.000 0.767 101 L CB -0.272 41.711 42.059 -0.126 0.000 0.917 101 L HN 0.025 nan 8.230 nan 0.000 0.441 102 S N -1.134 114.584 115.700 0.029 0.000 2.382 102 S HA -0.258 4.213 4.470 0.001 0.000 0.228 102 S C 1.887 176.551 174.600 0.107 0.000 1.027 102 S CA 1.435 59.676 58.200 0.069 0.000 0.991 102 S CB -0.617 62.628 63.200 0.074 0.000 0.823 102 S HN 0.739 nan 8.310 nan 0.000 0.469 103 H N 0.799 119.879 119.070 0.016 0.000 2.290 103 H HA -0.085 4.472 4.556 0.001 0.000 0.298 103 H C 2.172 177.538 175.328 0.063 0.000 1.087 103 H CA 1.975 58.050 56.048 0.044 0.000 1.291 103 H CB -0.803 28.967 29.762 0.014 0.000 1.369 103 H HN 0.370 nan 8.280 nan 0.000 0.492 104 C N 0.068 119.308 119.300 -0.100 0.000 2.422 104 C HA -0.059 4.402 4.460 0.001 0.000 0.279 104 C C 2.805 177.728 174.990 -0.112 0.000 1.305 104 C CA 0.455 59.388 59.018 -0.141 0.000 1.757 104 C CB -1.113 26.619 27.740 -0.013 0.000 1.962 104 C HN 0.520 nan 8.230 nan 0.000 0.499 105 L N 0.514 121.714 121.223 -0.038 0.000 2.017 105 L HA -0.088 4.253 4.340 0.001 0.000 0.208 105 L C 2.397 179.274 176.870 0.011 0.000 1.073 105 L CA 1.708 56.565 54.840 0.028 0.000 0.745 105 L CB -1.190 40.921 42.059 0.086 0.000 0.894 105 L HN 0.331 nan 8.230 nan 0.000 0.432 106 L N -1.872 119.354 121.223 0.005 0.000 2.046 106 L HA -0.204 4.137 4.340 0.001 0.000 0.208 106 L C 2.433 179.151 176.870 -0.253 0.000 1.077 106 L CA 0.682 55.521 54.840 -0.001 0.000 0.747 106 L CB -0.611 41.529 42.059 0.134 0.000 0.896 106 L HN 0.058 nan 8.230 nan 0.000 0.432 107 V N -0.374 119.365 119.914 -0.292 0.000 2.392 107 V HA -0.295 3.825 4.120 0.001 0.000 0.249 107 V C 2.513 178.402 176.094 -0.342 0.000 1.059 107 V CA 2.385 64.480 62.300 -0.342 0.000 1.051 107 V CB -0.930 30.693 31.823 -0.333 0.000 0.658 107 V HN 0.525 nan 8.190 nan 0.000 0.455 108 T N -0.022 114.379 114.554 -0.256 0.000 2.857 108 T HA -0.065 4.285 4.350 0.001 0.000 0.266 108 T C 1.863 176.385 174.700 -0.296 0.000 1.048 108 T CA 0.952 62.912 62.100 -0.233 0.000 1.139 108 T CB -0.233 68.556 68.868 -0.133 0.000 0.874 108 T HN 0.151 nan 8.240 nan 0.000 0.455 109 L N 1.534 122.599 121.223 -0.263 0.000 2.027 109 L HA 0.153 4.493 4.340 0.001 0.000 0.206 109 L C 2.873 179.449 176.870 -0.491 0.000 1.074 109 L CA 1.472 56.177 54.840 -0.226 0.000 0.745 109 L CB -1.559 40.510 42.059 0.016 0.000 0.898 109 L HN 0.265 nan 8.230 nan 0.000 0.433 110 A N -0.789 121.418 122.820 -1.022 0.000 2.024 110 A HA -0.161 4.160 4.320 0.001 0.000 0.220 110 A C 2.340 179.586 177.584 -0.564 0.000 1.164 110 A CA 1.757 53.057 52.037 -1.229 0.000 0.643 110 A CB -0.716 17.285 19.000 -1.665 0.000 0.806 110 A HN 0.404 nan 8.150 nan 0.000 0.451 111 A N -2.575 119.939 122.820 -0.510 0.000 2.169 111 A HA 0.036 4.357 4.320 0.001 0.000 0.212 111 A C 1.678 178.888 177.584 -0.623 0.000 1.153 111 A CA 1.010 52.739 52.037 -0.514 0.000 0.756 111 A CB -0.368 18.293 19.000 -0.565 0.000 0.813 111 A HN 0.631 nan 8.150 nan 0.000 0.471 112 H N -1.713 117.150 119.070 -0.346 0.000 3.058 112 H HA 0.387 4.944 4.556 0.001 0.000 0.266 112 H C -0.635 174.594 175.328 -0.165 0.000 1.135 112 H CA 0.217 56.080 56.048 -0.309 0.000 1.174 112 H CB 0.663 30.045 29.762 -0.633 0.000 1.581 112 H HN 0.301 nan 8.280 nan 0.000 0.553 113 L N 2.237 123.422 121.223 -0.062 0.000 2.472 113 L HA 0.201 4.542 4.340 0.001 0.000 0.256 113 L C -1.876 175.015 176.870 0.035 0.000 1.560 113 L CA -1.124 53.726 54.840 0.017 0.000 0.805 113 L CB 1.956 44.057 42.059 0.070 0.000 1.017 113 L HN -0.120 nan 8.230 nan 0.000 0.519 114 P HA -0.264 nan 4.420 nan 0.000 0.215 114 P C 1.543 178.882 177.300 0.065 0.000 1.157 114 P CA 1.963 65.078 63.100 0.024 0.000 0.874 114 P CB 0.491 32.188 31.700 -0.005 0.000 0.790 115 A N 1.615 124.465 122.820 0.050 0.000 1.859 115 A HA -0.216 4.104 4.320 0.001 0.000 0.217 115 A C 2.130 179.758 177.584 0.074 0.000 1.198 115 A CA 2.420 54.489 52.037 0.052 0.000 0.629 115 A CB -1.251 17.773 19.000 0.039 0.000 0.830 115 A HN 0.321 nan 8.150 nan 0.000 0.446 116 E N -1.183 119.073 120.200 0.093 0.000 2.435 116 E HA -0.039 4.312 4.350 0.001 0.000 0.195 116 E C 0.442 177.137 176.600 0.159 0.000 1.029 116 E CA 0.079 56.544 56.400 0.108 0.000 0.865 116 E CB -0.403 29.358 29.700 0.100 0.000 0.833 116 E HN 0.546 nan 8.360 nan 0.000 0.510 117 F N 4.197 124.158 119.950 0.018 0.000 2.669 117 F HA 0.090 4.617 4.527 0.001 0.000 0.353 117 F C 0.347 176.170 175.800 0.038 0.000 1.192 117 F CA -0.389 57.621 58.000 0.018 0.000 1.317 117 F CB -0.345 38.642 39.000 -0.022 0.000 1.652 117 F HN -0.204 nan 8.300 nan 0.000 0.608 118 T N 0.077 114.613 114.554 -0.030 0.000 2.849 118 T HA 0.270 4.621 4.350 0.001 0.000 0.284 118 T C -1.540 173.080 174.700 -0.134 0.000 1.004 118 T CA -1.680 60.396 62.100 -0.041 0.000 1.021 118 T CB 1.326 70.187 68.868 -0.011 0.000 1.013 118 T HN 0.056 nan 8.240 nan 0.000 0.527 119 P HA -0.127 nan 4.420 nan 0.000 0.216 119 P C 1.688 178.926 177.300 -0.104 0.000 1.157 119 P CA 1.779 64.829 63.100 -0.083 0.000 0.880 119 P CB -0.304 31.366 31.700 -0.049 0.000 0.791 120 A N -0.915 121.860 122.820 -0.075 0.000 1.902 120 A HA -0.152 4.169 4.320 0.001 0.000 0.217 120 A C 2.323 179.871 177.584 -0.061 0.000 1.181 120 A CA 1.763 53.763 52.037 -0.061 0.000 0.623 120 A CB -1.648 17.328 19.000 -0.039 0.000 0.818 120 A HN 0.029 nan 8.150 nan 0.000 0.443 121 V N -0.335 119.532 119.914 -0.078 0.000 2.295 121 V HA -0.320 3.801 4.120 0.001 0.000 0.246 121 V C 2.424 178.465 176.094 -0.089 0.000 1.049 121 V CA 2.359 64.617 62.300 -0.070 0.000 1.024 121 V CB -1.157 30.639 31.823 -0.044 0.000 0.648 121 V HN 0.874 nan 8.190 nan 0.000 0.447 122 H N 0.346 119.168 119.070 -0.415 0.000 2.289 122 H HA -0.244 4.312 4.556 0.001 0.000 0.296 122 H C 2.257 177.480 175.328 -0.174 0.000 1.091 122 H CA 1.820 57.550 56.048 -0.530 0.000 1.274 122 H CB -0.030 29.288 29.762 -0.740 0.000 1.364 122 H HN 0.400 nan 8.280 nan 0.000 0.490 123 A N 0.205 123.007 122.820 -0.030 0.000 1.865 123 A HA -0.221 4.100 4.320 0.001 0.000 0.217 123 A C 2.655 180.247 177.584 0.013 0.000 1.191 123 A CA 2.017 54.012 52.037 -0.071 0.000 0.623 123 A CB -1.146 17.789 19.000 -0.108 0.000 0.826 123 A HN 0.532 nan 8.150 nan 0.000 0.444 124 S N -0.775 114.932 115.700 0.012 0.000 2.365 124 S HA -0.148 4.323 4.470 0.001 0.000 0.225 124 S C 1.848 176.503 174.600 0.092 0.000 1.039 124 S CA 1.594 59.815 58.200 0.035 0.000 1.033 124 S CB -0.376 62.831 63.200 0.011 0.000 0.887 124 S HN 0.377 nan 8.310 nan 0.000 0.447 125 L N 1.802 123.092 121.223 0.112 0.000 2.093 125 L HA -0.035 4.306 4.340 0.001 0.000 0.208 125 L C 1.985 178.995 176.870 0.234 0.000 1.085 125 L CA 1.686 56.640 54.840 0.190 0.000 0.755 125 L CB -1.077 41.096 42.059 0.189 0.000 0.904 125 L HN 0.239 nan 8.230 nan 0.000 0.435 126 D N -0.564 119.959 120.400 0.206 0.000 2.123 126 D HA -0.233 4.408 4.640 0.001 0.000 0.196 126 D C 2.098 178.471 176.300 0.122 0.000 0.992 126 D CA 1.532 55.641 54.000 0.182 0.000 0.833 126 D CB 0.138 41.038 40.800 0.166 0.000 0.954 126 D HN 0.231 nan 8.370 nan 0.000 0.455 127 K N -1.220 119.246 120.400 0.110 0.000 2.155 127 K HA -0.056 4.264 4.320 0.001 0.000 0.203 127 K C 1.944 178.608 176.600 0.108 0.000 1.052 127 K CA 0.516 56.851 56.287 0.080 0.000 0.948 127 K CB -0.189 32.353 32.500 0.069 0.000 0.728 127 K HN 0.214 nan 8.250 nan 0.000 0.448 128 F N 1.720 121.661 119.950 -0.014 0.000 2.128 128 F HA -0.073 4.455 4.527 0.001 0.000 0.295 128 F C 1.637 177.407 175.800 -0.050 0.000 1.100 128 F CA 1.129 59.102 58.000 -0.044 0.000 1.260 128 F CB -0.196 38.765 39.000 -0.064 0.000 1.009 128 F HN -0.158 nan 8.300 nan 0.000 0.476 129 L N 0.176 121.356 121.223 -0.073 0.000 2.131 129 L HA -0.161 4.179 4.340 0.001 0.000 0.210 129 L C 2.778 179.549 176.870 -0.165 0.000 1.092 129 L CA 1.070 55.800 54.840 -0.182 0.000 0.759 129 L CB -1.264 40.795 42.059 0.001 0.000 0.903 129 L HN 0.274 nan 8.230 nan 0.000 0.435 130 A N -0.361 122.407 122.820 -0.088 0.000 1.930 130 A HA -0.159 4.161 4.320 0.001 0.000 0.217 130 A C 2.507 180.009 177.584 -0.135 0.000 1.175 130 A CA 1.935 53.925 52.037 -0.079 0.000 0.627 130 A CB -0.483 18.497 19.000 -0.034 0.000 0.815 130 A HN 0.396 nan 8.150 nan 0.000 0.443 131 S N -0.280 115.323 115.700 -0.162 0.000 2.383 131 S HA -0.103 4.367 4.470 0.001 0.000 0.227 131 S C 1.835 176.277 174.600 -0.263 0.000 1.026 131 S CA 1.380 59.472 58.200 -0.180 0.000 0.981 131 S CB -0.438 62.679 63.200 -0.138 0.000 0.818 131 S HN 0.334 nan 8.310 nan 0.000 0.472 132 V N 1.892 121.573 119.914 -0.389 0.000 2.379 132 V HA -0.127 3.994 4.120 0.001 0.000 0.245 132 V C 2.453 178.348 176.094 -0.332 0.000 1.044 132 V CA 1.722 63.786 62.300 -0.393 0.000 1.036 132 V CB -1.005 30.510 31.823 -0.515 0.000 0.664 132 V HN 0.418 nan 8.190 nan 0.000 0.453 133 S N 0.207 115.735 115.700 -0.287 0.000 2.359 133 S HA -0.265 4.206 4.470 0.001 0.000 0.223 133 S C 2.095 176.419 174.600 -0.460 0.000 1.039 133 S CA 2.196 60.179 58.200 -0.362 0.000 1.042 133 S CB -0.681 62.431 63.200 -0.147 0.000 0.915 133 S HN 0.671 nan 8.310 nan 0.000 0.439 134 T N 2.041 116.424 114.554 -0.286 0.000 2.760 134 T HA -0.106 4.245 4.350 0.001 0.000 0.269 134 T C 1.836 176.387 174.700 -0.249 0.000 1.047 134 T CA 1.402 63.365 62.100 -0.227 0.000 1.139 134 T CB -0.438 68.342 68.868 -0.148 0.000 0.855 134 T HN 0.218 nan 8.240 nan 0.000 0.471 135 V N 0.915 120.668 119.914 -0.269 0.000 2.407 135 V HA 0.029 4.149 4.120 0.001 0.000 0.245 135 V C 2.385 178.297 176.094 -0.304 0.000 1.041 135 V CA 1.089 63.245 62.300 -0.238 0.000 1.040 135 V CB -0.532 31.173 31.823 -0.197 0.000 0.671 135 V HN 0.437 nan 8.190 nan 0.000 0.455 136 L N 0.908 121.869 121.223 -0.438 0.000 2.362 136 L HA -0.078 4.262 4.340 0.001 0.000 0.219 136 L C 1.993 178.511 176.870 -0.586 0.000 1.134 136 L CA 1.748 56.273 54.840 -0.525 0.000 0.807 136 L CB -0.582 41.078 42.059 -0.664 0.000 0.927 136 L HN 0.589 nan 8.230 nan 0.000 0.447 137 T N -6.191 108.018 114.554 -0.575 0.000 3.248 137 T HA 0.163 4.514 4.350 0.001 0.000 0.271 137 T C 1.296 175.853 174.700 -0.238 0.000 1.005 137 T CA -0.160 61.704 62.100 -0.393 0.000 0.902 137 T CB 0.531 69.279 68.868 -0.200 0.000 1.102 137 T HN -0.013 nan 8.240 nan 0.000 0.548 138 S N 1.430 116.974 115.700 -0.259 0.000 2.436 138 S HA 0.011 4.482 4.470 0.001 0.000 0.228 138 S C 1.993 176.512 174.600 -0.135 0.000 1.014 138 S CA 0.265 58.369 58.200 -0.160 0.000 0.950 138 S CB -0.140 62.971 63.200 -0.148 0.000 0.784 138 S HN 0.521 nan 8.310 nan 0.000 0.504 139 K N 1.359 121.612 120.400 -0.244 0.000 1.991 139 K HA -0.184 4.136 4.320 0.001 0.000 0.212 139 K C 1.615 178.217 176.600 0.002 0.000 1.049 139 K CA 1.699 57.884 56.287 -0.170 0.000 0.932 139 K CB -0.638 31.657 32.500 -0.341 0.000 0.717 139 K HN 0.320 nan 8.250 nan 0.000 0.441 140 Y N 1.064 121.354 120.300 -0.018 0.000 2.030 140 Y HA -0.136 4.415 4.550 0.001 0.000 0.274 140 Y C 1.922 177.811 175.900 -0.018 0.000 1.153 140 Y CA 1.241 59.339 58.100 -0.004 0.000 1.115 140 Y CB -1.226 37.225 38.460 -0.015 0.000 0.969 140 Y HN 0.075 nan 8.280 nan 0.000 0.488 141 R N 0.000 120.585 120.500 0.142 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.128 56.100 0.046 0.000 0.921 141 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535