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 6hbw_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 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 4.139 125.376 121.223 0.024 0.000 2.418 2 L HA 0.499 4.839 4.340 -0.000 0.000 0.274 2 L C 1.276 178.164 176.870 0.030 0.000 1.135 2 L CA 0.505 55.370 54.840 0.042 0.000 0.870 2 L CB 1.172 43.278 42.059 0.078 0.000 1.154 2 L HN 1.067 nan 8.230 nan 0.000 0.462 3 S N 3.501 119.215 115.700 0.023 0.000 2.634 3 S HA 0.320 4.790 4.470 -0.000 0.000 0.261 3 S C -1.843 172.766 174.600 0.014 0.000 1.271 3 S CA -1.152 57.056 58.200 0.014 0.000 0.985 3 S CB 1.090 64.295 63.200 0.008 0.000 0.968 3 S HN 0.366 nan 8.310 nan 0.000 0.568 4 P HA -0.008 nan 4.420 nan 0.000 0.215 4 P C 1.628 178.930 177.300 0.003 0.000 1.157 4 P CA 1.981 65.085 63.100 0.006 0.000 0.868 4 P CB -0.307 31.395 31.700 0.003 0.000 0.788 5 A N -0.224 122.597 122.820 0.002 0.000 1.933 5 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 5 A C 1.959 179.543 177.584 -0.000 0.000 1.175 5 A CA 2.054 54.091 52.037 -0.001 0.000 0.628 5 A CB -1.434 17.564 19.000 -0.003 0.000 0.814 5 A HN 0.095 nan 8.150 nan 0.000 0.444 6 D N 0.025 120.429 120.400 0.007 0.000 2.104 6 D HA -0.140 4.499 4.640 -0.000 0.000 0.194 6 D C 1.946 178.248 176.300 0.002 0.000 0.994 6 D CA 1.590 55.599 54.000 0.016 0.000 0.830 6 D CB -0.293 40.530 40.800 0.038 0.000 0.959 6 D HN 0.533 nan 8.370 nan 0.000 0.452 7 K N -0.051 120.351 120.400 0.003 0.000 2.097 7 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 7 K C 2.178 178.758 176.600 -0.034 0.000 1.049 7 K CA 1.166 57.442 56.287 -0.018 0.000 0.933 7 K CB -0.207 32.294 32.500 0.001 0.000 0.717 7 K HN 0.039 nan 8.250 nan 0.000 0.442 8 T N 1.485 116.029 114.554 -0.017 0.000 2.746 8 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 8 T C 1.565 176.256 174.700 -0.015 0.000 1.039 8 T CA 1.283 63.375 62.100 -0.014 0.000 1.142 8 T CB -0.211 68.653 68.868 -0.007 0.000 0.866 8 T HN 0.194 nan 8.240 nan 0.000 0.444 9 N N 0.875 119.566 118.700 -0.015 0.000 2.142 9 N HA -0.036 4.704 4.740 -0.000 0.000 0.186 9 N C 1.977 177.478 175.510 -0.015 0.000 1.023 9 N CA 0.665 53.709 53.050 -0.008 0.000 0.852 9 N CB -0.754 37.729 38.487 -0.006 0.000 0.998 9 N HN 0.193 nan 8.380 nan 0.000 0.424 10 V N 1.691 121.565 119.914 -0.066 0.000 2.261 10 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 10 V C 2.202 178.234 176.094 -0.103 0.000 1.047 10 V CA 1.554 63.755 62.300 -0.165 0.000 1.015 10 V CB -0.380 31.192 31.823 -0.419 0.000 0.642 10 V HN 0.286 nan 8.190 nan 0.000 0.446 11 K N 0.106 120.453 120.400 -0.088 0.000 2.063 11 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 11 K C 2.289 178.913 176.600 0.041 0.000 1.048 11 K CA 1.576 57.853 56.287 -0.016 0.000 0.928 11 K CB -0.463 32.022 32.500 -0.025 0.000 0.713 11 K HN 0.483 nan 8.250 nan 0.000 0.442 12 A N 1.391 124.226 122.820 0.025 0.000 1.877 12 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 12 A C 2.360 179.980 177.584 0.059 0.000 1.186 12 A CA 1.953 54.011 52.037 0.034 0.000 0.620 12 A CB -0.724 18.290 19.000 0.022 0.000 0.822 12 A HN 0.352 nan 8.150 nan 0.000 0.443 13 A N -1.744 121.128 122.820 0.086 0.000 1.873 13 A HA -0.152 4.167 4.320 -0.000 0.000 0.215 13 A C 2.155 179.836 177.584 0.162 0.000 1.186 13 A CA 1.241 53.356 52.037 0.130 0.000 0.616 13 A CB -0.895 18.206 19.000 0.169 0.000 0.823 13 A HN 0.821 nan 8.150 nan 0.000 0.442 14 W N 0.807 122.092 121.300 -0.024 0.000 2.425 14 W HA -0.103 4.557 4.660 0.000 0.000 0.277 14 W C 1.995 178.505 176.519 -0.016 0.000 1.231 14 W CA 1.196 58.528 57.345 -0.021 0.000 1.248 14 W CB -0.169 29.240 29.460 -0.084 0.000 1.117 14 W HN 0.405 nan 8.180 nan 0.000 0.568 15 G N 0.778 109.614 108.800 0.061 0.000 2.408 15 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 15 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 15 G C 1.444 176.299 174.900 -0.075 0.000 1.150 15 G CA 0.894 45.984 45.100 -0.017 0.000 0.776 15 G HN 0.055 nan 8.290 nan 0.000 0.542 16 K N 0.291 120.666 120.400 -0.042 0.000 2.057 16 K HA 0.028 4.348 4.320 -0.000 0.000 0.207 16 K C 2.621 179.169 176.600 -0.086 0.000 1.049 16 K CA 0.517 56.784 56.287 -0.034 0.000 0.931 16 K CB -0.802 31.707 32.500 0.014 0.000 0.714 16 K HN 0.185 nan 8.250 nan 0.000 0.440 17 V N -0.099 119.704 119.914 -0.185 0.000 2.252 17 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 17 V C 1.764 177.632 176.094 -0.377 0.000 1.056 17 V CA 2.000 64.089 62.300 -0.351 0.000 1.022 17 V CB -1.319 30.041 31.823 -0.772 0.000 0.641 17 V HN 0.655 nan 8.190 nan 0.000 0.445 18 G N -0.114 108.451 108.800 -0.391 0.000 2.622 18 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.307 18 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.307 18 G C 1.072 175.772 174.900 -0.334 0.000 1.226 18 G CA 0.768 45.698 45.100 -0.283 0.000 0.997 18 G HN 1.330 nan 8.290 nan 0.000 0.551 19 A N -0.940 121.697 122.820 -0.305 0.000 2.216 19 A HA 0.235 4.555 4.320 -0.000 0.000 0.214 19 A C 1.776 179.053 177.584 -0.511 0.000 1.160 19 A CA 2.130 53.949 52.037 -0.363 0.000 0.725 19 A CB -0.493 18.299 19.000 -0.346 0.000 0.784 19 A HN 0.794 nan 8.150 nan 0.000 0.472 20 H N -1.307 117.433 119.070 -0.549 0.000 2.563 20 H HA 0.341 4.897 4.556 -0.000 0.000 0.264 20 H C 2.262 176.968 175.328 -1.037 0.000 0.957 20 H CA 0.510 56.060 56.048 -0.829 0.000 1.173 20 H CB 0.151 29.188 29.762 -1.209 0.000 1.420 20 H HN 0.502 nan 8.280 nan 0.000 0.551 21 A N 0.756 123.149 122.820 -0.712 0.000 1.896 21 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 21 A C 2.677 180.147 177.584 -0.190 0.000 1.206 21 A CA 2.084 53.808 52.037 -0.522 0.000 0.647 21 A CB -1.412 17.351 19.000 -0.395 0.000 0.828 21 A HN 0.536 nan 8.150 nan 0.000 0.455 22 G N -0.952 107.768 108.800 -0.134 0.000 2.440 22 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 22 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 22 G C 1.495 176.395 174.900 -0.000 0.000 1.154 22 G CA 1.215 46.297 45.100 -0.031 0.000 0.767 22 G HN 0.736 nan 8.290 nan 0.000 0.552 23 E N -0.682 119.495 120.200 -0.039 0.000 2.110 23 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 23 E C 2.099 178.829 176.600 0.216 0.000 0.988 23 E CA 0.808 57.248 56.400 0.067 0.000 0.804 23 E CB -0.187 29.554 29.700 0.068 0.000 0.745 23 E HN 0.500 nan 8.360 nan 0.000 0.458 24 Y N 0.101 120.362 120.300 -0.064 0.000 2.314 24 Y HA 0.048 4.598 4.550 -0.000 0.000 0.293 24 Y C 2.498 178.412 175.900 0.022 0.000 1.129 24 Y CA 0.919 58.987 58.100 -0.053 0.000 1.201 24 Y CB -1.216 37.169 38.460 -0.127 0.000 0.999 24 Y HN 0.159 nan 8.280 nan 0.000 0.541 25 G N -0.162 108.759 108.800 0.202 0.000 2.421 25 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 25 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 25 G C 1.976 176.923 174.900 0.078 0.000 1.171 25 G CA 1.253 46.435 45.100 0.138 0.000 0.775 25 G HN 0.441 nan 8.290 nan 0.000 0.543 26 A N 0.605 123.476 122.820 0.085 0.000 1.933 26 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 26 A C 2.159 179.786 177.584 0.072 0.000 1.175 26 A CA 2.026 54.110 52.037 0.078 0.000 0.628 26 A CB -0.445 18.604 19.000 0.081 0.000 0.814 26 A HN 0.499 nan 8.150 nan 0.000 0.444 27 E N -0.115 120.141 120.200 0.093 0.000 2.072 27 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 27 E C 2.119 178.729 176.600 0.017 0.000 0.985 27 E CA 0.990 57.435 56.400 0.075 0.000 0.801 27 E CB -0.259 29.498 29.700 0.095 0.000 0.750 27 E HN 0.524 nan 8.360 nan 0.000 0.452 28 A N 1.106 123.935 122.820 0.016 0.000 1.902 28 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 28 A C 2.206 179.723 177.584 -0.112 0.000 1.181 28 A CA 1.117 53.142 52.037 -0.020 0.000 0.623 28 A CB -0.649 18.368 19.000 0.028 0.000 0.818 28 A HN 0.316 nan 8.150 nan 0.000 0.443 29 L N -0.954 120.170 121.223 -0.164 0.000 2.017 29 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 29 L C 2.726 179.249 176.870 -0.577 0.000 1.073 29 L CA 1.880 56.442 54.840 -0.464 0.000 0.745 29 L CB -0.514 41.352 42.059 -0.322 0.000 0.894 29 L HN 0.583 nan 8.230 nan 0.000 0.432 30 E N 0.357 120.466 120.200 -0.153 0.000 2.058 30 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 30 E C 2.356 178.956 176.600 -0.000 0.000 0.997 30 E CA 1.185 57.609 56.400 0.040 0.000 0.801 30 E CB 0.100 29.876 29.700 0.127 0.000 0.746 30 E HN 0.375 nan 8.360 nan 0.000 0.450 31 R N 0.019 120.494 120.500 -0.042 0.000 2.091 31 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 31 R C 2.550 178.840 176.300 -0.016 0.000 1.136 31 R CA 1.745 57.825 56.100 -0.033 0.000 0.959 31 R CB -0.392 29.885 30.300 -0.040 0.000 0.856 31 R HN 0.349 nan 8.270 nan 0.000 0.437 32 M N 0.115 119.684 119.600 -0.053 0.000 2.099 32 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 32 M C 1.445 177.818 176.300 0.121 0.000 1.067 32 M CA 1.727 57.066 55.300 0.065 0.000 1.124 32 M CB -0.026 32.525 32.600 -0.082 0.000 1.353 32 M HN -0.011 nan 8.290 nan 0.000 0.410 33 F N 0.599 120.603 119.950 0.089 0.000 2.161 33 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 33 F C 2.036 177.861 175.800 0.042 0.000 1.089 33 F CA 1.084 59.121 58.000 0.063 0.000 1.282 33 F CB -1.243 37.763 39.000 0.010 0.000 1.010 33 F HN 0.164 nan 8.300 nan 0.000 0.485 34 L N -0.820 120.512 121.223 0.181 0.000 2.044 34 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 34 L C 2.439 179.281 176.870 -0.046 0.000 1.075 34 L CA 1.581 56.457 54.840 0.061 0.000 0.747 34 L CB -1.392 40.681 42.059 0.023 0.000 0.903 34 L HN -0.040 nan 8.230 nan 0.000 0.435 35 S N -1.406 114.199 115.700 -0.159 0.000 2.436 35 S HA 0.064 4.534 4.470 -0.000 0.000 0.228 35 S C 0.098 174.258 174.600 -0.733 0.000 1.014 35 S CA 0.527 58.432 58.200 -0.492 0.000 0.950 35 S CB -0.092 62.694 63.200 -0.689 0.000 0.784 35 S HN 0.198 nan 8.310 nan 0.000 0.504 36 F N 0.350 120.353 119.950 0.089 0.000 2.809 36 F HA 0.395 4.922 4.527 -0.000 0.000 0.369 36 F C -2.426 173.457 175.800 0.138 0.000 1.225 36 F CA -2.403 55.655 58.000 0.095 0.000 1.201 36 F CB 1.161 40.214 39.000 0.088 0.000 1.527 36 F HN -0.098 nan 8.300 nan 0.000 0.565 37 P HA -0.168 nan 4.420 nan 0.000 0.219 37 P C 1.792 179.204 177.300 0.188 0.000 1.146 37 P CA 1.763 64.974 63.100 0.185 0.000 0.808 37 P CB 0.001 31.764 31.700 0.105 0.000 0.779 38 T N -3.590 111.079 114.554 0.191 0.000 2.849 38 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 38 T C 1.699 176.509 174.700 0.184 0.000 1.066 38 T CA 1.948 64.134 62.100 0.144 0.000 1.130 38 T CB -1.888 67.061 68.868 0.134 0.000 0.864 38 T HN 0.233 nan 8.240 nan 0.000 0.481 39 T N -0.099 114.643 114.554 0.314 0.000 3.051 39 T HA 0.053 4.403 4.350 -0.000 0.000 0.269 39 T C 1.703 176.728 174.700 0.541 0.000 1.127 39 T CA 0.616 62.999 62.100 0.471 0.000 1.107 39 T CB -0.475 68.684 68.868 0.485 0.000 0.898 39 T HN 0.463 nan 8.240 nan 0.000 0.517 40 K N 1.277 121.871 120.400 0.323 0.000 2.439 40 K HA -0.011 4.309 4.320 -0.000 0.000 0.197 40 K C 2.523 179.173 176.600 0.084 0.000 1.041 40 K CA 1.274 57.644 56.287 0.139 0.000 0.970 40 K CB -0.297 32.181 32.500 -0.035 0.000 0.773 40 K HN 0.670 nan 8.250 nan 0.000 0.479 41 T N -1.574 112.967 114.554 -0.021 0.000 2.929 41 T HA -0.166 4.184 4.350 -0.000 0.000 0.271 41 T C 1.487 176.007 174.700 -0.300 0.000 1.085 41 T CA 0.966 62.939 62.100 -0.212 0.000 1.125 41 T CB -0.309 68.332 68.868 -0.379 0.000 0.874 41 T HN 0.163 nan 8.240 nan 0.000 0.494 42 Y N 0.163 120.473 120.300 0.017 0.000 2.523 42 Y HA 0.402 4.952 4.550 -0.000 0.000 0.279 42 Y C 0.550 176.133 175.900 -0.528 0.000 1.139 42 Y CA -0.949 57.004 58.100 -0.245 0.000 1.296 42 Y CB -0.044 38.212 38.460 -0.338 0.000 1.045 42 Y HN 0.256 nan 8.280 nan 0.000 0.538 43 F N 0.521 120.427 119.950 -0.073 0.000 2.831 43 F HA 0.354 4.881 4.527 -0.000 0.000 0.355 43 F C -1.773 173.891 175.800 -0.227 0.000 1.341 43 F CA -2.242 55.529 58.000 -0.382 0.000 1.201 43 F CB 0.483 39.085 39.000 -0.664 0.000 1.058 43 F HN -0.118 nan 8.300 nan 0.000 0.514 44 P HA -0.151 nan 4.420 nan 0.000 0.237 44 P C 0.844 178.252 177.300 0.179 0.000 1.178 44 P CA 1.392 64.558 63.100 0.111 0.000 0.766 44 P CB -0.115 31.633 31.700 0.079 0.000 0.876 45 H N -3.407 115.718 119.070 0.092 0.000 2.586 45 H HA 0.252 4.808 4.556 -0.000 0.000 0.273 45 H C -0.034 175.506 175.328 0.353 0.000 0.997 45 H CA -0.691 55.456 56.048 0.166 0.000 1.177 45 H CB -0.569 29.274 29.762 0.134 0.000 1.471 45 H HN -0.026 nan 8.280 nan 0.000 0.538 46 F N 2.498 122.297 119.950 -0.252 0.000 2.399 46 F HA 0.231 4.758 4.527 0.000 0.000 0.334 46 F C 0.399 176.130 175.800 -0.114 0.000 1.097 46 F CA -1.735 56.149 58.000 -0.193 0.000 1.076 46 F CB 1.450 40.324 39.000 -0.211 0.000 1.162 46 F HN 0.001 nan 8.300 nan 0.000 0.495 47 D N 3.467 123.868 120.400 0.001 0.000 2.325 47 D HA 0.163 4.802 4.640 -0.000 0.000 0.251 47 D C 0.208 176.493 176.300 -0.026 0.000 1.196 47 D CA 0.154 54.139 54.000 -0.024 0.000 0.866 47 D CB 0.556 41.320 40.800 -0.060 0.000 1.101 47 D HN 0.518 nan 8.370 nan 0.000 0.476 48 L N 2.740 123.945 121.223 -0.030 0.000 2.700 48 L HA 0.108 4.448 4.340 -0.000 0.000 0.234 48 L C 0.924 177.799 176.870 0.008 0.000 1.156 48 L CA -0.329 54.474 54.840 -0.062 0.000 0.946 48 L CB -0.313 41.600 42.059 -0.243 0.000 1.216 48 L HN 0.324 nan 8.230 nan 0.000 0.493 49 S N -1.889 113.820 115.700 0.016 0.000 2.584 49 S HA 0.027 4.497 4.470 -0.000 0.000 0.270 49 S C 0.080 174.731 174.600 0.085 0.000 1.346 49 S CA -0.516 57.715 58.200 0.052 0.000 1.018 49 S CB 0.551 63.769 63.200 0.031 0.000 0.899 49 S HN 0.311 nan 8.310 nan 0.000 0.542 50 H N 0.787 119.875 119.070 0.030 0.000 3.145 50 H HA 0.374 4.930 4.556 -0.000 0.000 0.288 50 H C 1.464 176.806 175.328 0.024 0.000 0.969 50 H CA 1.240 57.309 56.048 0.035 0.000 1.444 50 H CB -0.568 29.210 29.762 0.028 0.000 1.500 50 H HN 1.203 nan 8.280 nan 0.000 0.552 51 G N 3.404 111.965 108.800 -0.399 0.000 2.141 51 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.231 51 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.231 51 G C 0.361 175.168 174.900 -0.155 0.000 0.984 51 G CA 0.303 45.194 45.100 -0.350 0.000 0.660 51 G HN 1.100 nan 8.290 nan 0.000 0.525 52 S N -0.038 115.604 115.700 -0.096 0.000 2.562 52 S HA 0.647 5.117 4.470 -0.000 0.000 0.281 52 S C 1.848 176.389 174.600 -0.099 0.000 1.333 52 S CA 0.588 58.736 58.200 -0.086 0.000 1.052 52 S CB 1.670 64.823 63.200 -0.078 0.000 0.884 52 S HN 1.774 nan 8.310 nan 0.000 0.506 53 A N 2.950 125.707 122.820 -0.106 0.000 1.940 53 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 53 A C 2.317 179.810 177.584 -0.151 0.000 1.176 53 A CA 1.844 53.819 52.037 -0.103 0.000 0.631 53 A CB -1.005 17.942 19.000 -0.089 0.000 0.814 53 A HN 0.960 nan 8.150 nan 0.000 0.446 54 Q N -0.754 118.875 119.800 -0.285 0.000 2.079 54 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 54 Q C 2.086 177.842 176.000 -0.408 0.000 0.974 54 Q CA 1.590 57.045 55.803 -0.581 0.000 0.840 54 Q CB -0.253 27.761 28.738 -1.207 0.000 0.898 54 Q HN 0.505 nan 8.270 nan 0.000 0.430 55 V N 1.175 120.990 119.914 -0.165 0.000 2.548 55 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 55 V C 2.208 178.372 176.094 0.116 0.000 1.055 55 V CA 1.582 63.962 62.300 0.134 0.000 1.065 55 V CB -0.436 31.497 31.823 0.184 0.000 0.681 55 V HN 0.310 nan 8.190 nan 0.000 0.462 56 K N 0.594 121.012 120.400 0.029 0.000 2.025 56 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 56 K C 2.165 178.795 176.600 0.050 0.000 1.049 56 K CA 1.740 58.043 56.287 0.028 0.000 0.933 56 K CB -0.579 31.913 32.500 -0.012 0.000 0.714 56 K HN 0.451 nan 8.250 nan 0.000 0.438 57 G N -0.191 108.637 108.800 0.045 0.000 2.402 57 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 57 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 57 G C 1.382 176.384 174.900 0.170 0.000 1.162 57 G CA 1.168 46.316 45.100 0.081 0.000 0.777 57 G HN 0.451 nan 8.290 nan 0.000 0.539 58 H N 0.880 120.047 119.070 0.162 0.000 2.423 58 H HA 0.041 4.597 4.556 -0.000 0.000 0.297 58 H C 2.616 178.071 175.328 0.212 0.000 1.075 58 H CA 1.463 57.677 56.048 0.276 0.000 1.342 58 H CB -0.478 29.597 29.762 0.522 0.000 1.395 58 H HN 0.233 nan 8.280 nan 0.000 0.530 59 G N 0.057 108.892 108.800 0.058 0.000 2.408 59 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 59 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 59 G C 1.773 176.683 174.900 0.016 0.000 1.150 59 G CA 0.930 46.034 45.100 0.007 0.000 0.776 59 G HN 0.358 nan 8.290 nan 0.000 0.542 60 K N 0.928 121.351 120.400 0.038 0.000 2.057 60 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 60 K C 2.447 179.081 176.600 0.057 0.000 1.050 60 K CA 1.063 57.377 56.287 0.045 0.000 0.935 60 K CB -0.136 32.389 32.500 0.042 0.000 0.715 60 K HN 0.039 nan 8.250 nan 0.000 0.439 61 K N 0.336 120.766 120.400 0.051 0.000 2.009 61 K HA -0.081 4.239 4.320 -0.000 0.000 0.210 61 K C 2.174 178.801 176.600 0.045 0.000 1.049 61 K CA 1.516 57.845 56.287 0.070 0.000 0.929 61 K CB -0.858 31.720 32.500 0.130 0.000 0.714 61 K HN 0.075 nan 8.250 nan 0.000 0.440 62 V N 1.808 121.689 119.914 -0.055 0.000 2.332 62 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 62 V C 2.538 178.690 176.094 0.097 0.000 1.055 62 V CA 2.008 64.302 62.300 -0.009 0.000 1.038 62 V CB -0.890 30.878 31.823 -0.091 0.000 0.651 62 V HN 0.322 nan 8.190 nan 0.000 0.450 63 A N -0.028 122.884 122.820 0.154 0.000 1.877 63 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 63 A C 2.000 179.782 177.584 0.331 0.000 1.186 63 A CA 2.071 54.307 52.037 0.331 0.000 0.620 63 A CB -0.663 18.498 19.000 0.269 0.000 0.822 63 A HN 0.535 nan 8.150 nan 0.000 0.443 64 D N 0.087 120.608 120.400 0.202 0.000 2.117 64 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 64 D C 2.168 178.561 176.300 0.155 0.000 0.987 64 D CA 1.535 55.641 54.000 0.177 0.000 0.829 64 D CB -0.456 40.416 40.800 0.121 0.000 0.961 64 D HN 0.428 nan 8.370 nan 0.000 0.460 65 A N 0.320 123.213 122.820 0.123 0.000 2.015 65 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 65 A C 2.308 179.930 177.584 0.063 0.000 1.163 65 A CA 0.748 52.841 52.037 0.094 0.000 0.646 65 A CB -0.572 18.481 19.000 0.090 0.000 0.806 65 A HN 0.210 nan 8.150 nan 0.000 0.448 66 L N -1.175 120.072 121.223 0.040 0.000 2.179 66 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 66 L C 2.660 179.422 176.870 -0.179 0.000 1.096 66 L CA 1.481 56.250 54.840 -0.118 0.000 0.779 66 L CB -0.582 41.279 42.059 -0.329 0.000 0.922 66 L HN 0.308 nan 8.230 nan 0.000 0.443 67 T N -0.587 114.016 114.554 0.083 0.000 2.821 67 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 67 T C 1.665 176.447 174.700 0.136 0.000 1.046 67 T CA 1.590 63.830 62.100 0.233 0.000 1.139 67 T CB -0.255 68.865 68.868 0.419 0.000 0.871 67 T HN 0.278 nan 8.240 nan 0.000 0.454 68 N N 1.546 120.334 118.700 0.146 0.000 2.120 68 N HA -0.031 4.709 4.740 -0.000 0.000 0.188 68 N C 1.893 177.556 175.510 0.254 0.000 1.024 68 N CA 1.535 54.707 53.050 0.204 0.000 0.852 68 N CB -0.441 38.138 38.487 0.154 0.000 1.003 68 N HN 0.341 nan 8.380 nan 0.000 0.424 69 A N -0.049 122.862 122.820 0.152 0.000 1.898 69 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 69 A C 2.423 180.124 177.584 0.195 0.000 1.181 69 A CA 1.498 53.638 52.037 0.171 0.000 0.620 69 A CB -0.850 18.224 19.000 0.123 0.000 0.819 69 A HN 0.179 nan 8.150 nan 0.000 0.442 70 V N -0.168 119.793 119.914 0.078 0.000 2.407 70 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 70 V C 2.974 179.047 176.094 -0.036 0.000 1.055 70 V CA 1.848 64.105 62.300 -0.073 0.000 1.049 70 V CB -1.042 30.623 31.823 -0.262 0.000 0.662 70 V HN 0.603 nan 8.190 nan 0.000 0.455 71 A N -0.899 121.900 122.820 -0.035 0.000 2.067 71 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 71 A C 1.309 178.629 177.584 -0.439 0.000 1.158 71 A CA 1.288 53.197 52.037 -0.214 0.000 0.661 71 A CB -0.475 18.377 19.000 -0.247 0.000 0.801 71 A HN 0.755 nan 8.150 nan 0.000 0.452 72 H N -2.127 116.965 119.070 0.038 0.000 2.591 72 H HA 0.314 4.870 4.556 -0.000 0.000 0.241 72 H C 0.825 176.180 175.328 0.044 0.000 1.292 72 H CA -0.053 56.016 56.048 0.034 0.000 1.022 72 H CB 0.537 30.317 29.762 0.030 0.000 1.875 72 H HN 0.083 nan 8.280 nan 0.000 0.570 73 V N 0.131 120.108 119.914 0.105 0.000 2.720 73 V HA -0.194 3.926 4.120 -0.000 0.000 0.256 73 V C 1.012 177.160 176.094 0.089 0.000 1.082 73 V CA 1.994 64.365 62.300 0.118 0.000 1.101 73 V CB 0.065 31.940 31.823 0.087 0.000 0.693 73 V HN 0.559 nan 8.190 nan 0.000 0.479 74 D N -0.364 120.079 120.400 0.072 0.000 2.349 74 D HA 0.070 4.710 4.640 -0.000 0.000 0.215 74 D C 0.532 176.865 176.300 0.055 0.000 1.016 74 D CA 0.667 54.699 54.000 0.053 0.000 0.870 74 D CB 0.235 41.059 40.800 0.040 0.000 0.917 74 D HN 0.457 nan 8.370 nan 0.000 0.524 75 D N -0.173 120.273 120.400 0.076 0.000 2.978 75 D HA 0.121 4.761 4.640 -0.000 0.000 0.268 75 D C 1.148 177.477 176.300 0.049 0.000 1.252 75 D CA -0.081 53.952 54.000 0.054 0.000 0.771 75 D CB 0.121 40.951 40.800 0.050 0.000 1.361 75 D HN -0.136 nan 8.370 nan 0.000 0.558 76 M N -0.056 119.565 119.600 0.036 0.000 2.175 76 M HA 0.007 4.487 4.480 -0.000 0.000 0.264 76 M C -0.841 175.444 176.300 -0.025 0.000 1.063 76 M CA 1.244 56.551 55.300 0.012 0.000 1.119 76 M CB -1.108 31.485 32.600 -0.011 0.000 1.377 76 M HN 0.084 nan 8.290 nan 0.000 0.415 77 P HA -0.153 nan 4.420 nan 0.000 0.216 77 P C 0.942 178.222 177.300 -0.033 0.000 1.153 77 P CA 1.481 64.559 63.100 -0.037 0.000 0.858 77 P CB -0.096 31.586 31.700 -0.030 0.000 0.789 78 N N -1.208 117.474 118.700 -0.030 0.000 2.207 78 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 78 N C 1.637 177.105 175.510 -0.069 0.000 1.020 78 N CA 1.058 54.086 53.050 -0.038 0.000 0.858 78 N CB -0.604 37.866 38.487 -0.029 0.000 0.991 78 N HN -0.094 nan 8.380 nan 0.000 0.427 79 A N -0.295 122.466 122.820 -0.098 0.000 1.972 79 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 79 A C 1.342 178.867 177.584 -0.098 0.000 1.169 79 A CA 1.074 53.003 52.037 -0.180 0.000 0.635 79 A CB -0.274 18.589 19.000 -0.228 0.000 0.810 79 A HN 0.279 nan 8.150 nan 0.000 0.446 80 L N -0.694 120.497 121.223 -0.053 0.000 2.769 80 L HA 0.214 4.554 4.340 -0.000 0.000 0.240 80 L C 2.081 178.942 176.870 -0.015 0.000 1.163 80 L CA 0.877 55.701 54.840 -0.026 0.000 0.962 80 L CB -0.210 41.829 42.059 -0.034 0.000 1.258 80 L HN 0.350 nan 8.230 nan 0.000 0.513 81 S N 0.780 116.466 115.700 -0.022 0.000 2.372 81 S HA -0.312 4.158 4.470 -0.000 0.000 0.227 81 S C 2.259 176.862 174.600 0.006 0.000 1.044 81 S CA 1.890 60.083 58.200 -0.011 0.000 1.050 81 S CB 0.057 63.250 63.200 -0.012 0.000 0.901 81 S HN 0.512 nan 8.310 nan 0.000 0.447 82 A N 0.460 123.288 122.820 0.014 0.000 1.972 82 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 82 A C 2.112 179.727 177.584 0.052 0.000 1.169 82 A CA 1.457 53.512 52.037 0.031 0.000 0.635 82 A CB -0.624 18.395 19.000 0.031 0.000 0.810 82 A HN 0.536 nan 8.150 nan 0.000 0.446 83 L N 0.475 121.742 121.223 0.073 0.000 2.095 83 L HA -0.064 4.276 4.340 -0.000 0.000 0.204 83 L C 2.836 179.823 176.870 0.196 0.000 1.080 83 L CA 2.394 57.330 54.840 0.160 0.000 0.759 83 L CB -0.577 41.576 42.059 0.157 0.000 0.914 83 L HN 0.503 nan 8.230 nan 0.000 0.439 84 S N -1.658 114.082 115.700 0.067 0.000 2.383 84 S HA -0.166 4.304 4.470 -0.000 0.000 0.227 84 S C 1.707 176.273 174.600 -0.056 0.000 1.026 84 S CA 1.098 59.310 58.200 0.020 0.000 0.981 84 S CB -0.617 62.560 63.200 -0.039 0.000 0.818 84 S HN 0.400 nan 8.310 nan 0.000 0.472 85 D N 1.704 122.053 120.400 -0.085 0.000 2.097 85 D HA 0.000 4.640 4.640 -0.000 0.000 0.195 85 D C 1.940 178.109 176.300 -0.220 0.000 0.989 85 D CA 0.825 54.694 54.000 -0.218 0.000 0.827 85 D CB -0.521 40.278 40.800 -0.002 0.000 0.966 85 D HN 0.287 nan 8.370 nan 0.000 0.456 86 L N 0.089 121.285 121.223 -0.044 0.000 1.970 86 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 86 L C 2.345 179.145 176.870 -0.117 0.000 1.071 86 L CA 1.671 56.477 54.840 -0.056 0.000 0.751 86 L CB -0.302 41.736 42.059 -0.036 0.000 0.889 86 L HN 0.173 nan 8.230 nan 0.000 0.432 87 H N -0.923 118.131 119.070 -0.027 0.000 2.353 87 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 87 H C 2.099 177.303 175.328 -0.207 0.000 1.090 87 H CA 1.555 57.625 56.048 0.038 0.000 1.327 87 H CB -0.166 29.760 29.762 0.274 0.000 1.383 87 H HN 0.458 nan 8.280 nan 0.000 0.508 88 A N 0.126 122.789 122.820 -0.263 0.000 1.930 88 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 88 A C 1.435 178.740 177.584 -0.466 0.000 1.176 88 A CA 1.385 52.989 52.037 -0.720 0.000 0.632 88 A CB -0.118 18.589 19.000 -0.489 0.000 0.819 88 A HN 0.427 nan 8.150 nan 0.000 0.445 89 H N -0.941 118.018 119.070 -0.186 0.000 2.582 89 H HA 0.204 4.760 4.556 -0.000 0.000 0.269 89 H C 1.330 176.583 175.328 -0.125 0.000 0.962 89 H CA 1.066 57.031 56.048 -0.138 0.000 1.230 89 H CB 0.306 30.018 29.762 -0.082 0.000 1.445 89 H HN 0.369 nan 8.280 nan 0.000 0.528 90 K N 0.187 120.562 120.400 -0.042 0.000 2.448 90 K HA 0.227 4.547 4.320 -0.000 0.000 0.220 90 K C 2.268 178.805 176.600 -0.105 0.000 1.259 90 K CA -0.139 56.110 56.287 -0.063 0.000 0.810 90 K CB -0.295 32.170 32.500 -0.059 0.000 1.540 90 K HN 0.040 nan 8.250 nan 0.000 0.434 91 L N 1.243 122.373 121.223 -0.155 0.000 2.013 91 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 91 L C 0.515 177.331 176.870 -0.090 0.000 1.073 91 L CA 1.086 55.825 54.840 -0.169 0.000 0.753 91 L CB -0.547 41.329 42.059 -0.306 0.000 0.890 91 L HN 0.344 nan 8.230 nan 0.000 0.432 92 R N -0.847 119.592 120.500 -0.101 0.000 3.416 92 R HA -0.145 4.195 4.340 -0.000 0.000 0.263 92 R C -0.517 175.846 176.300 0.106 0.000 1.053 92 R CA -0.133 55.919 56.100 -0.081 0.000 0.705 92 R CB -2.005 28.247 30.300 -0.081 0.000 1.124 92 R HN 0.100 nan 8.270 nan 0.000 0.444 93 V N 1.361 121.319 119.914 0.073 0.000 2.529 93 V HA -0.038 4.082 4.120 -0.000 0.000 0.292 93 V C 1.215 177.440 176.094 0.218 0.000 1.028 93 V CA 0.097 62.219 62.300 -0.296 0.000 1.074 93 V CB 1.019 32.598 31.823 -0.407 0.000 0.958 93 V HN 0.213 nan 8.190 nan 0.000 0.481 94 D N 6.803 127.342 120.400 0.231 0.000 2.458 94 D HA 0.032 4.672 4.640 -0.000 0.000 0.243 94 D C -1.504 174.936 176.300 0.235 0.000 1.146 94 D CA -1.213 52.961 54.000 0.290 0.000 0.877 94 D CB 1.786 42.750 40.800 0.273 0.000 1.176 94 D HN 0.270 nan 8.370 nan 0.000 0.461 95 P HA -0.196 nan 4.420 nan 0.000 0.218 95 P C 1.443 178.829 177.300 0.143 0.000 1.147 95 P CA 0.700 63.798 63.100 -0.005 0.000 0.827 95 P CB 0.280 31.849 31.700 -0.219 0.000 0.778 96 V N -0.194 119.778 119.914 0.098 0.000 2.515 96 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 96 V C 2.035 178.148 176.094 0.032 0.000 1.058 96 V CA 1.704 64.034 62.300 0.051 0.000 1.064 96 V CB -1.104 30.740 31.823 0.034 0.000 0.675 96 V HN 0.247 nan 8.190 nan 0.000 0.461 97 N N -0.115 118.615 118.700 0.050 0.000 2.309 97 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 97 N C 1.746 177.156 175.510 -0.166 0.000 1.018 97 N CA 1.245 54.258 53.050 -0.061 0.000 0.876 97 N CB -0.256 38.196 38.487 -0.058 0.000 0.972 97 N HN 0.441 nan 8.380 nan 0.000 0.434 98 F N 2.137 122.033 119.950 -0.091 0.000 2.126 98 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 98 F C 2.293 178.039 175.800 -0.090 0.000 1.096 98 F CA 1.122 59.060 58.000 -0.103 0.000 1.255 98 F CB -0.181 38.724 39.000 -0.158 0.000 0.997 98 F HN -0.038 nan 8.300 nan 0.000 0.479 99 K N 0.190 120.622 120.400 0.053 0.000 2.148 99 K HA -0.106 4.213 4.320 -0.000 0.000 0.204 99 K C 1.983 178.545 176.600 -0.062 0.000 1.050 99 K CA 1.148 57.431 56.287 -0.006 0.000 0.942 99 K CB -0.416 32.060 32.500 -0.041 0.000 0.724 99 K HN 0.332 nan 8.250 nan 0.000 0.446 100 L N 0.517 121.640 121.223 -0.167 0.000 2.027 100 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 100 L C 2.433 179.277 176.870 -0.043 0.000 1.074 100 L CA 0.553 55.209 54.840 -0.307 0.000 0.745 100 L CB -0.516 41.261 42.059 -0.469 0.000 0.898 100 L HN 0.125 nan 8.230 nan 0.000 0.433 101 L N -0.354 120.842 121.223 -0.046 0.000 2.093 101 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 101 L C 2.572 179.465 176.870 0.039 0.000 1.085 101 L CA 1.648 56.480 54.840 -0.014 0.000 0.755 101 L CB -0.575 41.435 42.059 -0.081 0.000 0.904 101 L HN 0.077 nan 8.230 nan 0.000 0.435 102 S N -1.267 114.463 115.700 0.050 0.000 2.368 102 S HA -0.275 4.195 4.470 -0.000 0.000 0.225 102 S C 1.936 176.611 174.600 0.125 0.000 1.030 102 S CA 1.457 59.706 58.200 0.081 0.000 0.999 102 S CB -0.630 62.614 63.200 0.073 0.000 0.844 102 S HN 0.750 nan 8.310 nan 0.000 0.459 103 H N 0.367 119.471 119.070 0.057 0.000 2.352 103 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 103 H C 1.974 177.364 175.328 0.103 0.000 1.097 103 H CA 1.789 57.896 56.048 0.098 0.000 1.311 103 H CB -0.548 29.279 29.762 0.109 0.000 1.377 103 H HN 0.379 nan 8.280 nan 0.000 0.504 104 C N 0.067 119.411 119.300 0.073 0.000 2.468 104 C HA 0.040 4.500 4.460 -0.000 0.000 0.277 104 C C 2.603 177.575 174.990 -0.031 0.000 1.400 104 C CA -0.083 58.928 59.018 -0.010 0.000 1.770 104 C CB -0.812 26.973 27.740 0.075 0.000 1.905 104 C HN 0.537 nan 8.230 nan 0.000 0.519 105 L N 0.269 121.508 121.223 0.026 0.000 2.023 105 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 105 L C 2.426 179.324 176.870 0.046 0.000 1.073 105 L CA 1.599 56.486 54.840 0.077 0.000 0.745 105 L CB -1.645 40.494 42.059 0.133 0.000 0.900 105 L HN 0.237 nan 8.230 nan 0.000 0.435 106 L N -0.530 120.715 121.223 0.035 0.000 2.013 106 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 106 L C 2.508 179.243 176.870 -0.224 0.000 1.073 106 L CA 1.577 56.425 54.840 0.014 0.000 0.753 106 L CB -0.603 41.514 42.059 0.097 0.000 0.890 106 L HN -0.002 nan 8.230 nan 0.000 0.432 107 V N -1.117 118.634 119.914 -0.272 0.000 2.427 107 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 107 V C 2.419 178.321 176.094 -0.319 0.000 1.051 107 V CA 2.096 64.188 62.300 -0.346 0.000 1.048 107 V CB -0.891 30.742 31.823 -0.318 0.000 0.666 107 V HN 0.537 nan 8.190 nan 0.000 0.456 108 T N 0.396 114.824 114.554 -0.210 0.000 2.788 108 T HA -0.127 4.222 4.350 -0.000 0.000 0.268 108 T C 1.837 176.401 174.700 -0.228 0.000 1.044 108 T CA 1.284 63.274 62.100 -0.183 0.000 1.139 108 T CB -0.259 68.562 68.868 -0.077 0.000 0.867 108 T HN 0.177 nan 8.240 nan 0.000 0.454 109 L N 1.208 122.315 121.223 -0.194 0.000 2.056 109 L HA 0.117 4.457 4.340 -0.000 0.000 0.207 109 L C 2.816 179.446 176.870 -0.400 0.000 1.078 109 L CA 1.409 56.151 54.840 -0.164 0.000 0.749 109 L CB -1.294 40.792 42.059 0.046 0.000 0.901 109 L HN 0.223 nan 8.230 nan 0.000 0.433 110 A N -0.597 121.726 122.820 -0.827 0.000 1.933 110 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 110 A C 2.436 179.697 177.584 -0.538 0.000 1.175 110 A CA 1.679 53.049 52.037 -1.112 0.000 0.628 110 A CB -0.825 17.352 19.000 -1.372 0.000 0.814 110 A HN 0.373 nan 8.150 nan 0.000 0.444 111 A N -2.082 120.452 122.820 -0.477 0.000 2.066 111 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 111 A C 1.832 179.070 177.584 -0.576 0.000 1.157 111 A CA 1.363 53.113 52.037 -0.478 0.000 0.670 111 A CB -0.534 18.159 19.000 -0.512 0.000 0.804 111 A HN 0.663 nan 8.150 nan 0.000 0.453 112 H N -1.813 117.050 119.070 -0.346 0.000 2.827 112 H HA 0.336 4.892 4.556 -0.000 0.000 0.269 112 H C -0.313 174.919 175.328 -0.160 0.000 1.031 112 H CA 0.122 55.989 56.048 -0.302 0.000 1.202 112 H CB 0.488 29.922 29.762 -0.547 0.000 1.511 112 H HN 0.302 nan 8.280 nan 0.000 0.517 113 L N 2.114 123.314 121.223 -0.038 0.000 2.581 113 L HA 0.245 4.585 4.340 -0.000 0.000 0.241 113 L C -1.887 175.007 176.870 0.041 0.000 1.265 113 L CA -1.449 53.413 54.840 0.035 0.000 0.954 113 L CB 1.585 43.709 42.059 0.108 0.000 1.269 113 L HN -0.126 nan 8.230 nan 0.000 0.475 114 P HA -0.191 nan 4.420 nan 0.000 0.215 114 P C 1.477 178.807 177.300 0.050 0.000 1.153 114 P CA 1.386 64.493 63.100 0.012 0.000 0.853 114 P CB 0.466 32.159 31.700 -0.012 0.000 0.788 115 A N -0.783 122.065 122.820 0.047 0.000 1.943 115 A HA -0.089 4.231 4.320 -0.000 0.000 0.213 115 A C 2.047 179.671 177.584 0.067 0.000 1.181 115 A CA 1.133 53.198 52.037 0.048 0.000 0.653 115 A CB -0.915 18.104 19.000 0.032 0.000 0.833 115 A HN 0.050 nan 8.150 nan 0.000 0.451 116 E N -0.586 119.666 120.200 0.086 0.000 2.072 116 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 116 E C 0.512 177.196 176.600 0.140 0.000 0.985 116 E CA 0.554 57.015 56.400 0.102 0.000 0.801 116 E CB -0.341 29.426 29.700 0.111 0.000 0.750 116 E HN 0.503 nan 8.360 nan 0.000 0.452 117 F N 2.872 122.825 119.950 0.005 0.000 2.626 117 F HA 0.008 4.535 4.527 -0.000 0.000 0.368 117 F C 0.374 176.184 175.800 0.017 0.000 1.227 117 F CA -0.110 57.889 58.000 -0.002 0.000 1.302 117 F CB -0.811 38.160 39.000 -0.049 0.000 1.733 117 F HN -0.159 nan 8.300 nan 0.000 0.672 118 T N 0.745 115.231 114.554 -0.115 0.000 2.816 118 T HA 0.271 4.620 4.350 -0.000 0.000 0.282 118 T C -1.517 173.060 174.700 -0.205 0.000 0.993 118 T CA -1.695 60.344 62.100 -0.103 0.000 0.994 118 T CB 1.314 70.153 68.868 -0.048 0.000 1.025 118 T HN 0.054 nan 8.240 nan 0.000 0.529 119 P HA -0.087 nan 4.420 nan 0.000 0.216 119 P C 1.659 178.892 177.300 -0.112 0.000 1.153 119 P CA 1.698 64.745 63.100 -0.088 0.000 0.858 119 P CB -0.313 31.359 31.700 -0.046 0.000 0.789 120 A N -0.897 121.870 122.820 -0.089 0.000 1.898 120 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 120 A C 2.293 179.832 177.584 -0.076 0.000 1.181 120 A CA 1.676 53.671 52.037 -0.070 0.000 0.620 120 A CB -1.589 17.384 19.000 -0.045 0.000 0.819 120 A HN 0.046 nan 8.150 nan 0.000 0.442 121 V N -0.641 119.208 119.914 -0.108 0.000 2.667 121 V HA -0.230 3.890 4.120 -0.000 0.000 0.252 121 V C 2.303 178.307 176.094 -0.150 0.000 1.065 121 V CA 2.035 64.276 62.300 -0.097 0.000 1.083 121 V CB -1.024 30.754 31.823 -0.076 0.000 0.692 121 V HN 0.841 nan 8.190 nan 0.000 0.468 122 H N 0.371 119.134 119.070 -0.513 0.000 2.293 122 H HA -0.162 4.394 4.556 0.000 0.000 0.300 122 H C 2.298 177.521 175.328 -0.175 0.000 1.082 122 H CA 1.441 57.110 56.048 -0.632 0.000 1.308 122 H CB 0.107 29.434 29.762 -0.725 0.000 1.375 122 H HN 0.406 nan 8.280 nan 0.000 0.495 123 A N 0.139 122.926 122.820 -0.055 0.000 1.883 123 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 123 A C 2.579 180.178 177.584 0.024 0.000 1.186 123 A CA 1.931 53.933 52.037 -0.057 0.000 0.624 123 A CB -0.834 18.116 19.000 -0.084 0.000 0.822 123 A HN 0.500 nan 8.150 nan 0.000 0.444 124 S N -0.205 115.512 115.700 0.029 0.000 2.368 124 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 124 S C 1.830 176.510 174.600 0.134 0.000 1.030 124 S CA 1.349 59.586 58.200 0.062 0.000 0.999 124 S CB -0.436 62.783 63.200 0.031 0.000 0.844 124 S HN 0.490 nan 8.310 nan 0.000 0.459 125 L N 1.052 122.367 121.223 0.154 0.000 2.083 125 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 125 L C 2.383 179.425 176.870 0.286 0.000 1.083 125 L CA 1.376 56.364 54.840 0.246 0.000 0.752 125 L CB -0.507 41.721 42.059 0.282 0.000 0.899 125 L HN 0.274 nan 8.230 nan 0.000 0.433 126 D N 0.132 120.675 120.400 0.238 0.000 2.097 126 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 126 D C 2.171 178.547 176.300 0.126 0.000 0.984 126 D CA 1.306 55.423 54.000 0.195 0.000 0.826 126 D CB 0.175 41.082 40.800 0.179 0.000 0.973 126 D HN 0.058 nan 8.370 nan 0.000 0.460 127 K N -0.697 119.768 120.400 0.108 0.000 2.044 127 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 127 K C 2.128 178.771 176.600 0.071 0.000 1.049 127 K CA 1.203 57.532 56.287 0.070 0.000 0.927 127 K CB -0.448 32.091 32.500 0.065 0.000 0.713 127 K HN 0.186 nan 8.250 nan 0.000 0.443 128 F N 2.013 121.964 119.950 0.001 0.000 2.043 128 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 128 F C 1.812 177.594 175.800 -0.031 0.000 1.121 128 F CA 1.542 59.529 58.000 -0.021 0.000 1.199 128 F CB -0.435 38.551 39.000 -0.025 0.000 0.968 128 F HN -0.097 nan 8.300 nan 0.000 0.478 129 L N -0.026 121.099 121.223 -0.163 0.000 2.131 129 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 129 L C 2.771 179.525 176.870 -0.193 0.000 1.092 129 L CA 1.069 55.769 54.840 -0.232 0.000 0.759 129 L CB -1.296 40.774 42.059 0.019 0.000 0.903 129 L HN 0.306 nan 8.230 nan 0.000 0.435 130 A N -0.536 122.217 122.820 -0.110 0.000 1.902 130 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 130 A C 2.527 180.015 177.584 -0.159 0.000 1.181 130 A CA 2.033 54.012 52.037 -0.096 0.000 0.623 130 A CB -0.523 18.448 19.000 -0.048 0.000 0.818 130 A HN 0.365 nan 8.150 nan 0.000 0.443 131 S N -0.435 115.147 115.700 -0.196 0.000 2.368 131 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 131 S C 1.873 176.307 174.600 -0.277 0.000 1.029 131 S CA 1.325 59.400 58.200 -0.208 0.000 0.988 131 S CB -0.412 62.684 63.200 -0.173 0.000 0.838 131 S HN 0.331 nan 8.310 nan 0.000 0.462 132 V N 1.704 121.370 119.914 -0.414 0.000 2.407 132 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 132 V C 2.422 178.347 176.094 -0.282 0.000 1.055 132 V CA 1.777 63.842 62.300 -0.393 0.000 1.049 132 V CB -0.863 30.633 31.823 -0.546 0.000 0.662 132 V HN 0.415 nan 8.190 nan 0.000 0.455 133 S N -0.440 115.114 115.700 -0.244 0.000 2.356 133 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 133 S C 2.121 176.467 174.600 -0.422 0.000 1.032 133 S CA 1.989 60.034 58.200 -0.257 0.000 1.005 133 S CB -0.441 62.693 63.200 -0.109 0.000 0.867 133 S HN 0.668 nan 8.310 nan 0.000 0.449 134 T N 2.445 116.818 114.554 -0.302 0.000 2.665 134 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 134 T C 2.116 176.648 174.700 -0.280 0.000 1.035 134 T CA 1.783 63.716 62.100 -0.278 0.000 1.151 134 T CB -0.662 68.094 68.868 -0.188 0.000 0.862 134 T HN 0.439 nan 8.240 nan 0.000 0.438 135 V N 0.333 120.103 119.914 -0.240 0.000 2.358 135 V HA -0.015 4.105 4.120 -0.000 0.000 0.246 135 V C 2.317 178.278 176.094 -0.222 0.000 1.047 135 V CA 1.434 63.619 62.300 -0.193 0.000 1.035 135 V CB -1.199 30.536 31.823 -0.146 0.000 0.658 135 V HN 0.439 nan 8.190 nan 0.000 0.452 136 L N 1.523 122.562 121.223 -0.307 0.000 2.353 136 L HA -0.063 4.277 4.340 -0.000 0.000 0.220 136 L C 2.452 179.084 176.870 -0.395 0.000 1.133 136 L CA 1.834 56.475 54.840 -0.333 0.000 0.798 136 L CB -0.728 41.080 42.059 -0.418 0.000 0.922 136 L HN 0.713 nan 8.230 nan 0.000 0.445 137 T N -5.934 108.283 114.554 -0.561 0.000 3.044 137 T HA 0.025 4.375 4.350 -0.000 0.000 0.260 137 T C 1.756 176.281 174.700 -0.291 0.000 1.019 137 T CA 0.385 62.074 62.100 -0.685 0.000 0.921 137 T CB 0.172 68.348 68.868 -1.153 0.000 1.053 137 T HN 0.282 nan 8.240 nan 0.000 0.533 138 S N 2.150 117.741 115.700 -0.182 0.000 2.442 138 S HA -0.046 4.424 4.470 -0.000 0.000 0.236 138 S C 1.487 176.084 174.600 -0.005 0.000 1.007 138 S CA 0.471 58.615 58.200 -0.093 0.000 0.965 138 S CB -0.529 62.616 63.200 -0.091 0.000 0.773 138 S HN 0.620 nan 8.310 nan 0.000 0.504 139 K N -0.563 119.867 120.400 0.051 0.000 2.440 139 K HA 0.259 4.579 4.320 -0.000 0.000 0.206 139 K C 0.262 176.937 176.600 0.124 0.000 1.025 139 K CA -0.254 56.072 56.287 0.065 0.000 1.135 139 K CB 0.013 32.505 32.500 -0.012 0.000 0.856 139 K HN 0.240 nan 8.250 nan 0.000 0.502 140 Y N 2.148 122.411 120.300 -0.063 0.000 2.333 140 Y HA -0.160 4.390 4.550 -0.000 0.000 0.290 140 Y C 0.932 176.839 175.900 0.012 0.000 1.144 140 Y CA 0.807 58.889 58.100 -0.030 0.000 1.228 140 Y CB 0.086 38.515 38.460 -0.051 0.000 0.985 140 Y HN 0.151 nan 8.280 nan 0.000 0.542 141 R N 0.000 120.586 120.500 0.144 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.152 56.100 0.086 0.000 0.921 141 R CB 0.000 30.349 30.300 0.081 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535