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 1lfl_1_P 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 0.000 176.107 176.094 0.021 0.000 1.182 1 V CA 0.000 62.307 62.300 0.011 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 L N 3.286 124.529 121.223 0.034 0.000 2.369 2 L HA 0.456 4.796 4.340 0.000 0.000 0.279 2 L C 0.545 177.433 176.870 0.030 0.000 1.108 2 L CA 0.537 55.404 54.840 0.046 0.000 0.852 2 L CB 1.176 43.281 42.059 0.077 0.000 1.169 2 L HN 0.758 nan 8.230 nan 0.000 0.452 3 S N 3.256 118.969 115.700 0.021 0.000 2.603 3 S HA 0.272 4.742 4.470 0.000 0.000 0.268 3 S C -1.775 172.831 174.600 0.009 0.000 1.317 3 S CA -1.188 57.019 58.200 0.012 0.000 1.012 3 S CB 1.211 64.415 63.200 0.007 0.000 0.926 3 S HN 0.376 nan 8.310 nan 0.000 0.539 4 P HA -0.106 nan 4.420 nan 0.000 0.217 4 P C 1.486 178.785 177.300 -0.002 0.000 1.148 4 P CA 1.913 65.015 63.100 0.002 0.000 0.828 4 P CB -0.191 31.510 31.700 0.002 0.000 0.783 5 A N -0.211 122.608 122.820 -0.002 0.000 1.873 5 A HA -0.215 4.105 4.320 0.000 0.000 0.215 5 A C 2.059 179.638 177.584 -0.007 0.000 1.186 5 A CA 1.909 53.943 52.037 -0.005 0.000 0.616 5 A CB -1.320 17.677 19.000 -0.004 0.000 0.823 5 A HN 0.102 nan 8.150 nan 0.000 0.442 6 D N 0.045 120.444 120.400 -0.002 0.000 2.104 6 D HA -0.156 4.484 4.640 0.000 0.000 0.194 6 D C 1.904 178.187 176.300 -0.028 0.000 0.994 6 D CA 1.501 55.501 54.000 -0.000 0.000 0.830 6 D CB -0.298 40.517 40.800 0.025 0.000 0.959 6 D HN 0.492 nan 8.370 nan 0.000 0.452 7 K N 0.277 120.661 120.400 -0.026 0.000 2.020 7 K HA -0.119 4.201 4.320 0.000 0.000 0.212 7 K C 2.278 178.840 176.600 -0.064 0.000 1.050 7 K CA 1.393 57.646 56.287 -0.056 0.000 0.929 7 K CB -0.432 32.052 32.500 -0.026 0.000 0.714 7 K HN 0.069 nan 8.250 nan 0.000 0.443 8 T N 1.584 116.117 114.554 -0.034 0.000 2.684 8 T HA -0.132 4.219 4.350 0.000 0.000 0.267 8 T C 1.587 176.272 174.700 -0.025 0.000 1.036 8 T CA 1.728 63.813 62.100 -0.025 0.000 1.148 8 T CB -0.358 68.503 68.868 -0.013 0.000 0.863 8 T HN 0.217 nan 8.240 nan 0.000 0.436 9 N N 0.614 119.299 118.700 -0.024 0.000 2.149 9 N HA -0.065 4.675 4.740 0.000 0.000 0.188 9 N C 1.810 177.311 175.510 -0.016 0.000 1.019 9 N CA 0.637 53.679 53.050 -0.013 0.000 0.857 9 N CB -0.767 37.714 38.487 -0.010 0.000 0.997 9 N HN 0.207 nan 8.380 nan 0.000 0.426 10 V N 0.617 120.481 119.914 -0.084 0.000 2.591 10 V HA -0.096 4.024 4.120 0.000 0.000 0.249 10 V C 1.721 177.770 176.094 -0.075 0.000 1.053 10 V CA 1.438 63.640 62.300 -0.162 0.000 1.068 10 V CB -0.134 31.359 31.823 -0.550 0.000 0.689 10 V HN 0.207 nan 8.190 nan 0.000 0.462 11 K N 0.461 120.818 120.400 -0.072 0.000 1.985 11 K HA -0.080 4.240 4.320 0.000 0.000 0.210 11 K C 2.330 178.957 176.600 0.045 0.000 1.047 11 K CA 1.649 57.930 56.287 -0.011 0.000 0.932 11 K CB -0.563 31.921 32.500 -0.027 0.000 0.716 11 K HN 0.525 nan 8.250 nan 0.000 0.439 12 A N 1.572 124.407 122.820 0.026 0.000 1.858 12 A HA -0.156 4.164 4.320 0.000 0.000 0.216 12 A C 2.420 180.038 177.584 0.058 0.000 1.190 12 A CA 2.055 54.112 52.037 0.033 0.000 0.617 12 A CB -0.981 18.032 19.000 0.023 0.000 0.827 12 A HN 0.360 nan 8.150 nan 0.000 0.443 13 A N -1.645 121.225 122.820 0.083 0.000 1.883 13 A HA -0.216 4.104 4.320 0.000 0.000 0.217 13 A C 2.180 179.858 177.584 0.157 0.000 1.186 13 A CA 1.455 53.568 52.037 0.128 0.000 0.624 13 A CB -0.924 18.175 19.000 0.165 0.000 0.822 13 A HN 0.839 nan 8.150 nan 0.000 0.444 14 W N 0.450 121.745 121.300 -0.009 0.000 2.409 14 W HA -0.094 4.566 4.660 0.000 0.000 0.299 14 W C 2.158 178.681 176.519 0.007 0.000 1.203 14 W CA 1.264 58.611 57.345 0.004 0.000 1.298 14 W CB -0.316 29.114 29.460 -0.051 0.000 1.127 14 W HN 0.411 nan 8.180 nan 0.000 0.528 15 G N 0.627 109.446 108.800 0.032 0.000 2.448 15 G HA2 -0.308 3.653 3.960 0.000 0.000 0.219 15 G HA3 -0.308 3.653 3.960 0.000 0.000 0.219 15 G C 1.380 176.216 174.900 -0.107 0.000 1.127 15 G CA 0.938 46.008 45.100 -0.049 0.000 0.766 15 G HN 0.096 nan 8.290 nan 0.000 0.552 16 K N 0.080 120.435 120.400 -0.074 0.000 2.283 16 K HA 0.082 4.402 4.320 0.000 0.000 0.202 16 K C 2.425 178.971 176.600 -0.091 0.000 1.048 16 K CA 0.398 56.655 56.287 -0.049 0.000 0.948 16 K CB -0.212 32.293 32.500 0.009 0.000 0.742 16 K HN 0.222 nan 8.250 nan 0.000 0.458 17 V N -0.730 119.038 119.914 -0.243 0.000 2.323 17 V HA -0.002 4.118 4.120 0.000 0.000 0.244 17 V C 1.734 177.613 176.094 -0.358 0.000 1.041 17 V CA 1.422 63.517 62.300 -0.342 0.000 1.025 17 V CB -1.052 30.298 31.823 -0.788 0.000 0.656 17 V HN 0.612 nan 8.190 nan 0.000 0.451 18 G N 0.528 109.106 108.800 -0.370 0.000 2.602 18 G HA2 -0.357 3.603 3.960 0.000 0.000 0.310 18 G HA3 -0.357 3.603 3.960 0.000 0.000 0.310 18 G C 0.965 175.658 174.900 -0.346 0.000 1.183 18 G CA 0.674 45.595 45.100 -0.298 0.000 0.979 18 G HN 1.302 nan 8.290 nan 0.000 0.545 19 A N -0.407 122.151 122.820 -0.436 0.000 2.337 19 A HA 0.470 4.790 4.320 0.000 0.000 0.227 19 A C 1.368 178.603 177.584 -0.581 0.000 1.259 19 A CA 1.233 53.002 52.037 -0.447 0.000 0.870 19 A CB -0.287 18.469 19.000 -0.407 0.000 0.927 19 A HN 0.667 nan 8.150 nan 0.000 0.497 20 H N -1.257 117.520 119.070 -0.490 0.000 2.586 20 H HA 0.296 4.852 4.556 0.000 0.000 0.273 20 H C 2.224 177.091 175.328 -0.769 0.000 0.997 20 H CA 0.517 56.126 56.048 -0.732 0.000 1.177 20 H CB -0.024 29.001 29.762 -1.227 0.000 1.471 20 H HN 0.522 nan 8.280 nan 0.000 0.538 21 A N 1.198 123.754 122.820 -0.439 0.000 1.909 21 A HA -0.259 4.061 4.320 0.000 0.000 0.221 21 A C 2.741 180.290 177.584 -0.058 0.000 1.223 21 A CA 2.287 54.194 52.037 -0.218 0.000 0.658 21 A CB -1.304 17.659 19.000 -0.062 0.000 0.831 21 A HN 0.473 nan 8.150 nan 0.000 0.462 22 G N -1.342 107.425 108.800 -0.056 0.000 2.418 22 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 22 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 22 G C 1.494 176.410 174.900 0.027 0.000 1.158 22 G CA 1.171 46.276 45.100 0.008 0.000 0.771 22 G HN 0.695 nan 8.290 nan 0.000 0.545 23 E N -0.764 119.428 120.200 -0.013 0.000 2.106 23 E HA -0.059 4.291 4.350 0.000 0.000 0.192 23 E C 2.029 178.746 176.600 0.195 0.000 0.984 23 E CA 0.500 56.936 56.400 0.060 0.000 0.806 23 E CB -0.189 29.526 29.700 0.025 0.000 0.750 23 E HN 0.731 nan 8.360 nan 0.000 0.458 24 Y N -0.661 119.616 120.300 -0.038 0.000 2.153 24 Y HA -0.076 4.474 4.550 0.000 0.000 0.289 24 Y C 2.541 178.454 175.900 0.021 0.000 1.127 24 Y CA 0.217 58.307 58.100 -0.016 0.000 1.131 24 Y CB -0.307 38.124 38.460 -0.048 0.000 0.995 24 Y HN 0.211 nan 8.280 nan 0.000 0.505 25 G N 0.164 109.090 108.800 0.210 0.000 2.475 25 G HA2 -0.296 3.665 3.960 0.000 0.000 0.220 25 G HA3 -0.296 3.665 3.960 0.000 0.000 0.220 25 G C 1.753 176.679 174.900 0.043 0.000 1.125 25 G CA 0.987 46.157 45.100 0.117 0.000 0.755 25 G HN 0.456 nan 8.290 nan 0.000 0.565 26 A N 0.263 123.126 122.820 0.072 0.000 1.968 26 A HA 0.086 4.406 4.320 0.000 0.000 0.217 26 A C 2.123 179.733 177.584 0.042 0.000 1.169 26 A CA 1.815 53.889 52.037 0.061 0.000 0.638 26 A CB -0.249 18.806 19.000 0.091 0.000 0.812 26 A HN 0.488 nan 8.150 nan 0.000 0.446 27 E N -0.224 120.011 120.200 0.059 0.000 2.170 27 E HA 0.054 4.404 4.350 0.000 0.000 0.191 27 E C 2.075 178.637 176.600 -0.063 0.000 0.981 27 E CA 0.678 57.087 56.400 0.015 0.000 0.830 27 E CB -0.169 29.569 29.700 0.063 0.000 0.775 27 E HN 0.490 nan 8.360 nan 0.000 0.470 28 A N 1.544 124.331 122.820 -0.054 0.000 1.865 28 A HA -0.173 4.147 4.320 0.000 0.000 0.217 28 A C 2.198 179.660 177.584 -0.204 0.000 1.191 28 A CA 1.201 53.175 52.037 -0.105 0.000 0.623 28 A CB -0.788 18.180 19.000 -0.052 0.000 0.826 28 A HN 0.313 nan 8.150 nan 0.000 0.444 29 L N -0.946 120.116 121.223 -0.270 0.000 2.017 29 L HA -0.225 4.115 4.340 0.000 0.000 0.208 29 L C 2.726 179.204 176.870 -0.654 0.000 1.073 29 L CA 1.942 56.432 54.840 -0.584 0.000 0.745 29 L CB -0.509 41.232 42.059 -0.530 0.000 0.894 29 L HN 0.625 nan 8.230 nan 0.000 0.432 30 E N 0.248 120.292 120.200 -0.259 0.000 2.110 30 E HA -0.244 4.106 4.350 0.000 0.000 0.193 30 E C 2.343 178.862 176.600 -0.134 0.000 0.988 30 E CA 1.108 57.455 56.400 -0.088 0.000 0.804 30 E CB 0.118 29.801 29.700 -0.029 0.000 0.745 30 E HN 0.350 nan 8.360 nan 0.000 0.458 31 R N -0.039 120.356 120.500 -0.175 0.000 2.073 31 R HA -0.120 4.220 4.340 0.000 0.000 0.234 31 R C 2.549 178.744 176.300 -0.174 0.000 1.134 31 R CA 1.708 57.705 56.100 -0.171 0.000 0.952 31 R CB -0.306 29.891 30.300 -0.171 0.000 0.850 31 R HN 0.322 nan 8.270 nan 0.000 0.433 32 M N 0.084 119.565 119.600 -0.198 0.000 2.084 32 M HA -0.207 4.273 4.480 0.000 0.000 0.259 32 M C 1.595 177.867 176.300 -0.047 0.000 1.072 32 M CA 1.904 57.147 55.300 -0.094 0.000 1.107 32 M CB -0.186 32.280 32.600 -0.224 0.000 1.299 32 M HN 0.022 nan 8.290 nan 0.000 0.413 33 F N 0.797 120.733 119.950 -0.023 0.000 2.147 33 F HA -0.268 4.259 4.527 0.000 0.000 0.301 33 F C 2.226 178.001 175.800 -0.041 0.000 1.084 33 F CA 1.383 59.364 58.000 -0.031 0.000 1.268 33 F CB -1.350 37.601 39.000 -0.081 0.000 1.009 33 F HN 0.216 nan 8.300 nan 0.000 0.486 34 L N -1.120 120.149 121.223 0.077 0.000 2.023 34 L HA -0.184 4.156 4.340 0.000 0.000 0.205 34 L C 2.434 179.239 176.870 -0.109 0.000 1.073 34 L CA 1.505 56.335 54.840 -0.017 0.000 0.745 34 L CB -0.657 41.361 42.059 -0.068 0.000 0.900 34 L HN 0.021 nan 8.230 nan 0.000 0.435 35 S N -1.006 114.533 115.700 -0.268 0.000 2.436 35 S HA 0.011 4.481 4.470 0.000 0.000 0.228 35 S C 0.614 174.817 174.600 -0.662 0.000 1.014 35 S CA 0.772 58.644 58.200 -0.548 0.000 0.950 35 S CB -0.039 62.640 63.200 -0.867 0.000 0.784 35 S HN 0.224 nan 8.310 nan 0.000 0.504 36 F N 0.919 120.900 119.950 0.052 0.000 2.471 36 F HA 0.354 4.881 4.527 0.000 0.000 0.318 36 F C -2.041 173.824 175.800 0.107 0.000 1.308 36 F CA -2.353 55.687 58.000 0.067 0.000 1.162 36 F CB 0.907 39.940 39.000 0.055 0.000 1.383 36 F HN -0.025 nan 8.300 nan 0.000 0.552 37 P HA -0.314 nan 4.420 nan 0.000 0.219 37 P C 1.955 179.374 177.300 0.198 0.000 1.159 37 P CA 2.854 66.056 63.100 0.170 0.000 0.944 37 P CB -0.242 31.523 31.700 0.108 0.000 0.792 38 T N -3.676 110.990 114.554 0.186 0.000 2.882 38 T HA -0.230 4.120 4.350 0.000 0.000 0.268 38 T C 1.431 176.280 174.700 0.248 0.000 1.104 38 T CA 2.061 64.265 62.100 0.173 0.000 1.118 38 T CB -1.867 67.092 68.868 0.152 0.000 0.831 38 T HN 0.319 nan 8.240 nan 0.000 0.529 39 T N -0.987 113.761 114.554 0.324 0.000 3.055 39 T HA 0.162 4.512 4.350 0.000 0.000 0.265 39 T C 1.708 176.722 174.700 0.524 0.000 1.111 39 T CA 0.347 62.719 62.100 0.453 0.000 1.118 39 T CB -0.283 68.829 68.868 0.407 0.000 0.909 39 T HN 0.437 nan 8.240 nan 0.000 0.501 40 K N 1.420 122.013 120.400 0.321 0.000 2.439 40 K HA -0.030 4.290 4.320 0.000 0.000 0.197 40 K C 2.494 179.186 176.600 0.153 0.000 1.041 40 K CA 1.336 57.708 56.287 0.141 0.000 0.970 40 K CB -0.281 32.227 32.500 0.013 0.000 0.773 40 K HN 0.654 nan 8.250 nan 0.000 0.479 41 T N -2.039 112.595 114.554 0.133 0.000 2.962 41 T HA -0.146 4.204 4.350 0.000 0.000 0.270 41 T C 1.466 176.088 174.700 -0.131 0.000 1.088 41 T CA 0.877 62.951 62.100 -0.042 0.000 1.127 41 T CB -0.283 68.484 68.868 -0.170 0.000 0.883 41 T HN 0.187 nan 8.240 nan 0.000 0.493 42 Y N 0.126 120.505 120.300 0.131 0.000 2.490 42 Y HA 0.415 4.965 4.550 0.000 0.000 0.281 42 Y C 0.238 175.944 175.900 -0.324 0.000 1.174 42 Y CA -0.731 57.342 58.100 -0.045 0.000 1.295 42 Y CB 0.108 38.539 38.460 -0.049 0.000 1.062 42 Y HN 0.226 nan 8.280 nan 0.000 0.522 43 F N 0.263 120.188 119.950 -0.042 0.000 2.577 43 F HA 0.335 4.862 4.527 0.000 0.000 0.342 43 F C -1.890 173.798 175.800 -0.186 0.000 1.479 43 F CA -2.401 55.383 58.000 -0.361 0.000 1.110 43 F CB 0.713 39.295 39.000 -0.697 0.000 1.306 43 F HN -0.134 nan 8.300 nan 0.000 0.554 44 P HA -0.139 nan 4.420 nan 0.000 0.225 44 P C 0.917 178.361 177.300 0.241 0.000 1.156 44 P CA 1.395 64.603 63.100 0.180 0.000 0.787 44 P CB -0.048 31.742 31.700 0.150 0.000 0.802 45 H N -2.533 116.652 119.070 0.190 0.000 2.524 45 H HA 0.320 4.876 4.556 0.000 0.000 0.280 45 H C 0.119 175.671 175.328 0.374 0.000 1.018 45 H CA -0.726 55.462 56.048 0.232 0.000 1.165 45 H CB -1.145 28.742 29.762 0.208 0.000 1.411 45 H HN 0.119 nan 8.280 nan 0.000 0.569 46 F N 0.901 120.740 119.950 -0.185 0.000 2.541 46 F HA 0.255 4.782 4.527 0.000 0.000 0.331 46 F C 0.148 175.901 175.800 -0.079 0.000 1.057 46 F CA -1.408 56.514 58.000 -0.130 0.000 0.975 46 F CB 1.748 40.670 39.000 -0.130 0.000 1.246 46 F HN -0.037 nan 8.300 nan 0.000 0.484 47 D N 1.832 122.265 120.400 0.055 0.000 2.317 47 D HA 0.297 4.937 4.640 0.000 0.000 0.234 47 D C -0.255 176.072 176.300 0.044 0.000 1.112 47 D CA 0.039 54.054 54.000 0.024 0.000 0.840 47 D CB 0.788 41.581 40.800 -0.013 0.000 1.078 47 D HN 0.398 nan 8.370 nan 0.000 0.486 48 L N 2.826 124.053 121.223 0.006 0.000 2.965 48 L HA 0.201 4.541 4.340 0.000 0.000 0.254 48 L C 0.587 177.481 176.870 0.040 0.000 1.220 48 L CA -0.374 54.451 54.840 -0.024 0.000 1.023 48 L CB -0.124 41.832 42.059 -0.171 0.000 1.355 48 L HN 0.306 nan 8.230 nan 0.000 0.545 49 S N -2.446 113.289 115.700 0.059 0.000 2.652 49 S HA 0.174 4.644 4.470 0.000 0.000 0.270 49 S C -0.049 174.640 174.600 0.148 0.000 1.243 49 S CA -0.599 57.651 58.200 0.084 0.000 0.999 49 S CB 0.818 64.054 63.200 0.060 0.000 0.973 49 S HN 0.306 nan 8.310 nan 0.000 0.544 50 H N -0.194 118.894 119.070 0.031 0.000 2.929 50 H HA 0.379 4.935 4.556 0.000 0.000 0.317 50 H C 1.503 176.849 175.328 0.030 0.000 1.031 50 H CA 0.734 56.802 56.048 0.033 0.000 1.466 50 H CB -0.238 29.537 29.762 0.021 0.000 1.482 50 H HN 1.095 nan 8.280 nan 0.000 0.561 51 G N 3.049 111.929 108.800 0.134 0.000 2.232 51 G HA2 -0.325 3.635 3.960 0.000 0.000 0.226 51 G HA3 -0.325 3.635 3.960 0.000 0.000 0.226 51 G C 0.411 175.333 174.900 0.036 0.000 0.996 51 G CA 0.166 45.251 45.100 -0.026 0.000 0.626 51 G HN 0.796 nan 8.290 nan 0.000 0.509 52 S N 0.870 116.614 115.700 0.073 0.000 2.715 52 S HA 0.342 4.812 4.470 0.000 0.000 0.318 52 S C 1.869 176.506 174.600 0.060 0.000 1.242 52 S CA 0.944 59.181 58.200 0.061 0.000 1.044 52 S CB 0.740 63.992 63.200 0.086 0.000 0.760 52 S HN 1.765 nan 8.310 nan 0.000 0.501 53 A N 4.733 127.570 122.820 0.028 0.000 1.968 53 A HA -0.040 4.280 4.320 0.000 0.000 0.217 53 A C 2.133 179.742 177.584 0.042 0.000 1.169 53 A CA 1.252 53.307 52.037 0.029 0.000 0.638 53 A CB -0.512 18.491 19.000 0.006 0.000 0.812 53 A HN 0.949 nan 8.150 nan 0.000 0.446 54 Q N -0.425 119.376 119.800 0.003 0.000 2.135 54 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 54 Q C 2.121 178.247 176.000 0.210 0.000 0.981 54 Q CA 1.690 57.473 55.803 -0.034 0.000 0.856 54 Q CB -0.324 28.219 28.738 -0.325 0.000 0.902 54 Q HN 0.509 nan 8.270 nan 0.000 0.425 55 V N 1.242 121.297 119.914 0.234 0.000 2.270 55 V HA -0.263 3.857 4.120 0.000 0.000 0.245 55 V C 2.048 178.272 176.094 0.216 0.000 1.043 55 V CA 1.795 64.274 62.300 0.299 0.000 1.014 55 V CB -0.429 31.547 31.823 0.256 0.000 0.645 55 V HN 0.310 nan 8.190 nan 0.000 0.447 56 K N 0.200 120.692 120.400 0.152 0.000 2.113 56 K HA -0.161 4.159 4.320 0.000 0.000 0.208 56 K C 2.147 178.823 176.600 0.126 0.000 1.047 56 K CA 1.546 57.903 56.287 0.116 0.000 0.928 56 K CB -0.687 31.864 32.500 0.085 0.000 0.716 56 K HN 0.573 nan 8.250 nan 0.000 0.446 57 G N 0.960 109.849 108.800 0.148 0.000 2.575 57 G HA2 -0.323 3.637 3.960 0.000 0.000 0.215 57 G HA3 -0.323 3.637 3.960 0.000 0.000 0.215 57 G C 1.337 176.384 174.900 0.244 0.000 1.262 57 G CA 1.300 46.499 45.100 0.164 0.000 0.807 57 G HN 0.343 nan 8.290 nan 0.000 0.567 58 H N 1.263 120.477 119.070 0.240 0.000 2.387 58 H HA -0.041 4.515 4.556 0.000 0.000 0.299 58 H C 2.605 178.067 175.328 0.223 0.000 1.099 58 H CA 1.836 58.060 56.048 0.294 0.000 1.315 58 H CB -0.760 29.293 29.762 0.485 0.000 1.380 58 H HN 0.269 nan 8.280 nan 0.000 0.513 59 G N 0.329 109.176 108.800 0.079 0.000 2.440 59 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 59 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 59 G C 1.724 176.634 174.900 0.017 0.000 1.154 59 G CA 0.812 45.895 45.100 -0.027 0.000 0.767 59 G HN 0.487 nan 8.290 nan 0.000 0.552 60 K N 1.223 121.668 120.400 0.074 0.000 2.365 60 K HA -0.045 4.275 4.320 0.000 0.000 0.199 60 K C 2.283 178.943 176.600 0.099 0.000 1.045 60 K CA 1.258 57.593 56.287 0.080 0.000 0.962 60 K CB -0.079 32.468 32.500 0.078 0.000 0.759 60 K HN 0.496 nan 8.250 nan 0.000 0.469 61 K N -0.798 119.674 120.400 0.121 0.000 2.356 61 K HA 0.059 4.379 4.320 0.000 0.000 0.195 61 K C 1.517 178.198 176.600 0.135 0.000 1.037 61 K CA 0.297 56.677 56.287 0.155 0.000 1.014 61 K CB 0.386 33.027 32.500 0.234 0.000 0.815 61 K HN -0.132 nan 8.250 nan 0.000 0.507 62 V N 1.723 121.664 119.914 0.046 0.000 2.548 62 V HA -0.137 3.983 4.120 0.000 0.000 0.249 62 V C 2.529 178.686 176.094 0.105 0.000 1.055 62 V CA 1.838 64.159 62.300 0.036 0.000 1.065 62 V CB -0.171 31.595 31.823 -0.097 0.000 0.681 62 V HN 0.490 nan 8.190 nan 0.000 0.462 63 A N 0.044 122.950 122.820 0.144 0.000 1.841 63 A HA -0.214 4.106 4.320 0.000 0.000 0.214 63 A C 2.004 179.738 177.584 0.250 0.000 1.195 63 A CA 1.730 53.924 52.037 0.262 0.000 0.611 63 A CB -0.736 18.415 19.000 0.252 0.000 0.835 63 A HN 0.492 nan 8.150 nan 0.000 0.443 64 D N 0.347 120.858 120.400 0.186 0.000 2.203 64 D HA -0.183 4.457 4.640 0.000 0.000 0.199 64 D C 2.096 178.489 176.300 0.156 0.000 0.997 64 D CA 1.524 55.623 54.000 0.165 0.000 0.863 64 D CB -0.340 40.539 40.800 0.131 0.000 0.928 64 D HN 0.462 nan 8.370 nan 0.000 0.458 65 A N 0.815 123.721 122.820 0.144 0.000 1.841 65 A HA -0.114 4.206 4.320 0.000 0.000 0.214 65 A C 2.459 180.091 177.584 0.079 0.000 1.195 65 A CA 0.853 52.962 52.037 0.121 0.000 0.611 65 A CB -0.871 18.206 19.000 0.128 0.000 0.835 65 A HN 0.180 nan 8.150 nan 0.000 0.443 66 L N -0.567 120.684 121.223 0.045 0.000 2.042 66 L HA -0.192 4.148 4.340 0.000 0.000 0.210 66 L C 2.842 179.602 176.870 -0.184 0.000 1.076 66 L CA 1.817 56.587 54.840 -0.117 0.000 0.749 66 L CB -0.889 41.017 42.059 -0.255 0.000 0.893 66 L HN 0.385 nan 8.230 nan 0.000 0.432 67 T N -0.688 113.909 114.554 0.070 0.000 2.652 67 T HA -0.237 4.113 4.350 0.000 0.000 0.267 67 T C 1.685 176.434 174.700 0.082 0.000 1.039 67 T CA 1.929 64.163 62.100 0.222 0.000 1.153 67 T CB -0.394 68.724 68.868 0.417 0.000 0.863 67 T HN 0.303 nan 8.240 nan 0.000 0.428 68 N N 1.292 120.060 118.700 0.113 0.000 2.104 68 N HA -0.093 4.647 4.740 0.000 0.000 0.190 68 N C 1.886 177.485 175.510 0.148 0.000 1.024 68 N CA 1.568 54.708 53.050 0.149 0.000 0.853 68 N CB -0.476 38.123 38.487 0.186 0.000 1.008 68 N HN 0.375 nan 8.380 nan 0.000 0.424 69 A N -0.155 122.723 122.820 0.098 0.000 1.908 69 A HA -0.108 4.212 4.320 0.000 0.000 0.218 69 A C 2.394 180.073 177.584 0.158 0.000 1.181 69 A CA 1.878 53.988 52.037 0.122 0.000 0.627 69 A CB -0.898 18.137 19.000 0.058 0.000 0.818 69 A HN 0.187 nan 8.150 nan 0.000 0.445 70 V N -0.220 119.709 119.914 0.026 0.000 2.270 70 V HA -0.185 3.935 4.120 0.000 0.000 0.245 70 V C 2.975 179.006 176.094 -0.105 0.000 1.043 70 V CA 1.705 63.930 62.300 -0.125 0.000 1.014 70 V CB -1.425 30.195 31.823 -0.338 0.000 0.645 70 V HN 0.591 nan 8.190 nan 0.000 0.447 71 A N -1.051 121.680 122.820 -0.149 0.000 2.194 71 A HA -0.218 4.102 4.320 0.000 0.000 0.220 71 A C 1.437 178.666 177.584 -0.591 0.000 1.162 71 A CA 1.731 53.564 52.037 -0.341 0.000 0.674 71 A CB -0.576 18.176 19.000 -0.414 0.000 0.789 71 A HN 0.774 nan 8.150 nan 0.000 0.470 72 H N -2.215 116.880 119.070 0.042 0.000 2.767 72 H HA 0.158 4.714 4.556 0.000 0.000 0.235 72 H C 0.965 176.325 175.328 0.053 0.000 1.256 72 H CA 0.003 56.076 56.048 0.041 0.000 0.957 72 H CB -0.167 29.619 29.762 0.040 0.000 2.117 72 H HN 0.168 nan 8.280 nan 0.000 0.602 73 V N 0.616 120.591 119.914 0.101 0.000 3.099 73 V HA -0.177 3.943 4.120 0.000 0.000 0.269 73 V C 0.837 176.995 176.094 0.108 0.000 1.150 73 V CA 1.959 64.335 62.300 0.127 0.000 1.165 73 V CB -0.029 31.825 31.823 0.052 0.000 0.756 73 V HN 0.379 nan 8.190 nan 0.000 0.527 74 D N -0.968 119.490 120.400 0.097 0.000 2.431 74 D HA 0.154 4.794 4.640 0.000 0.000 0.213 74 D C 0.305 176.648 176.300 0.073 0.000 1.130 74 D CA 0.168 54.212 54.000 0.074 0.000 0.834 74 D CB 0.688 41.523 40.800 0.058 0.000 0.985 74 D HN 0.416 nan 8.370 nan 0.000 0.504 75 D N -0.125 120.333 120.400 0.096 0.000 2.822 75 D HA 0.195 4.835 4.640 0.000 0.000 0.327 75 D C 1.555 177.893 176.300 0.063 0.000 1.577 75 D CA -0.091 53.948 54.000 0.065 0.000 0.785 75 D CB 0.379 41.210 40.800 0.052 0.000 1.199 75 D HN -0.085 nan 8.370 nan 0.000 0.443 76 M N 0.723 120.368 119.600 0.074 0.000 2.082 76 M HA -0.084 4.397 4.480 0.000 0.000 0.258 76 M C -0.817 175.496 176.300 0.021 0.000 1.069 76 M CA 1.963 57.298 55.300 0.058 0.000 1.102 76 M CB -0.723 31.901 32.600 0.041 0.000 1.336 76 M HN 0.040 nan 8.290 nan 0.000 0.404 77 P HA -0.106 nan 4.420 nan 0.000 0.228 77 P C -0.034 177.268 177.300 0.002 0.000 1.151 77 P CA 1.381 64.481 63.100 -0.001 0.000 0.770 77 P CB -0.395 31.302 31.700 -0.005 0.000 0.786 78 N N -0.228 118.473 118.700 0.000 0.000 2.454 78 N HA 0.102 4.842 4.740 0.000 0.000 0.177 78 N C 1.684 177.179 175.510 -0.025 0.000 1.049 78 N CA 0.345 53.388 53.050 -0.012 0.000 0.887 78 N CB 0.007 38.482 38.487 -0.021 0.000 1.095 78 N HN 0.035 nan 8.380 nan 0.000 0.446 79 A N 0.669 123.474 122.820 -0.025 0.000 2.208 79 A HA 0.176 4.496 4.320 0.000 0.000 0.209 79 A C 1.511 179.107 177.584 0.020 0.000 1.161 79 A CA 0.464 52.479 52.037 -0.037 0.000 0.782 79 A CB -0.107 18.871 19.000 -0.038 0.000 0.816 79 A HN 0.158 nan 8.150 nan 0.000 0.477 80 L N -0.550 120.690 121.223 0.028 0.000 2.966 80 L HA 0.046 4.387 4.340 0.000 0.000 0.262 80 L C 2.272 179.173 176.870 0.051 0.000 1.165 80 L CA 0.704 55.572 54.840 0.047 0.000 0.978 80 L CB 0.069 42.151 42.059 0.038 0.000 1.337 80 L HN 0.436 nan 8.230 nan 0.000 0.563 81 S N 1.425 117.146 115.700 0.034 0.000 2.389 81 S HA -0.332 4.138 4.470 0.000 0.000 0.231 81 S C 2.094 176.727 174.600 0.054 0.000 1.052 81 S CA 1.535 59.758 58.200 0.038 0.000 1.053 81 S CB -0.396 62.819 63.200 0.024 0.000 0.886 81 S HN 0.409 nan 8.310 nan 0.000 0.456 82 A N 1.243 124.096 122.820 0.054 0.000 2.015 82 A HA 0.231 4.551 4.320 0.000 0.000 0.219 82 A C 2.322 179.954 177.584 0.081 0.000 1.163 82 A CA 1.289 53.361 52.037 0.058 0.000 0.646 82 A CB -0.601 18.429 19.000 0.051 0.000 0.806 82 A HN 0.579 nan 8.150 nan 0.000 0.448 83 L N -1.494 119.801 121.223 0.119 0.000 2.202 83 L HA -0.043 4.297 4.340 0.000 0.000 0.205 83 L C 2.834 179.864 176.870 0.268 0.000 1.083 83 L CA 1.042 56.014 54.840 0.221 0.000 0.790 83 L CB -0.329 41.886 42.059 0.260 0.000 0.942 83 L HN 0.479 nan 8.230 nan 0.000 0.452 84 S N -0.031 115.758 115.700 0.148 0.000 2.365 84 S HA -0.231 4.239 4.470 0.000 0.000 0.225 84 S C 1.603 176.249 174.600 0.076 0.000 1.039 84 S CA 1.858 60.118 58.200 0.101 0.000 1.033 84 S CB -0.193 63.037 63.200 0.049 0.000 0.887 84 S HN 0.386 nan 8.310 nan 0.000 0.447 85 D N 0.874 121.319 120.400 0.076 0.000 2.075 85 D HA -0.080 4.561 4.640 0.000 0.000 0.196 85 D C 2.059 178.378 176.300 0.033 0.000 0.985 85 D CA 1.260 55.314 54.000 0.089 0.000 0.834 85 D CB -0.793 40.083 40.800 0.127 0.000 0.987 85 D HN 0.349 nan 8.370 nan 0.000 0.452 86 L N 1.049 122.282 121.223 0.017 0.000 2.030 86 L HA -0.288 4.052 4.340 0.000 0.000 0.222 86 L C 2.243 179.027 176.870 -0.142 0.000 1.082 86 L CA 2.048 56.842 54.840 -0.076 0.000 0.785 86 L CB -0.706 41.267 42.059 -0.142 0.000 0.895 86 L HN 0.139 nan 8.230 nan 0.000 0.439 87 H N -1.273 117.815 119.070 0.031 0.000 2.389 87 H HA 0.003 4.559 4.556 0.000 0.000 0.299 87 H C 2.046 177.283 175.328 -0.151 0.000 1.081 87 H CA 1.370 57.459 56.048 0.068 0.000 1.345 87 H CB -0.277 29.653 29.762 0.279 0.000 1.393 87 H HN 0.552 nan 8.280 nan 0.000 0.520 88 A N 0.650 123.282 122.820 -0.313 0.000 1.826 88 A HA -0.153 4.167 4.320 0.000 0.000 0.214 88 A C 1.815 178.982 177.584 -0.696 0.000 1.212 88 A CA 1.530 52.947 52.037 -1.034 0.000 0.605 88 A CB -0.515 17.871 19.000 -1.023 0.000 0.861 88 A HN 0.447 nan 8.150 nan 0.000 0.447 89 H N -0.806 118.116 119.070 -0.247 0.000 2.403 89 H HA -0.001 4.555 4.556 0.000 0.000 0.298 89 H C 2.046 177.308 175.328 -0.109 0.000 1.059 89 H CA 1.727 57.682 56.048 -0.154 0.000 1.363 89 H CB -0.047 29.652 29.762 -0.105 0.000 1.410 89 H HN 0.512 nan 8.280 nan 0.000 0.528 90 K N 1.417 121.820 120.400 0.006 0.000 2.017 90 K HA 0.031 4.351 4.320 0.000 0.000 0.207 90 K C 2.198 178.776 176.600 -0.036 0.000 1.035 90 K CA 0.782 57.056 56.287 -0.021 0.000 0.947 90 K CB -0.434 32.040 32.500 -0.043 0.000 0.749 90 K HN 0.102 nan 8.250 nan 0.000 0.443 91 L N 0.455 121.647 121.223 -0.052 0.000 2.162 91 L HA 0.176 4.516 4.340 0.000 0.000 0.205 91 L C 0.066 176.980 176.870 0.073 0.000 1.086 91 L CA 0.245 55.081 54.840 -0.007 0.000 0.778 91 L CB -0.305 41.731 42.059 -0.039 0.000 0.928 91 L HN 0.224 nan 8.230 nan 0.000 0.446 92 R N 0.411 120.931 120.500 0.032 0.000 2.730 92 R HA -0.114 4.226 4.340 0.000 0.000 0.290 92 R C -1.198 175.279 176.300 0.295 0.000 0.964 92 R CA -0.146 55.993 56.100 0.065 0.000 0.782 92 R CB -1.806 28.521 30.300 0.046 0.000 2.060 92 R HN 0.067 nan 8.270 nan 0.000 0.503 93 V N 2.334 122.475 119.914 0.379 0.000 2.483 93 V HA 0.152 4.272 4.120 0.000 0.000 0.295 93 V C 0.737 177.060 176.094 0.382 0.000 1.035 93 V CA -0.679 61.766 62.300 0.242 0.000 0.896 93 V CB 1.840 33.592 31.823 -0.118 0.000 0.986 93 V HN 0.395 nan 8.190 nan 0.000 0.447 94 D N 5.748 126.327 120.400 0.299 0.000 2.458 94 D HA 0.074 4.714 4.640 0.000 0.000 0.243 94 D C -1.567 174.800 176.300 0.112 0.000 1.146 94 D CA -1.219 52.902 54.000 0.202 0.000 0.877 94 D CB 2.056 42.973 40.800 0.194 0.000 1.176 94 D HN 0.216 nan 8.370 nan 0.000 0.461 95 P HA -0.223 nan 4.420 nan 0.000 0.218 95 P C 1.566 178.897 177.300 0.051 0.000 1.154 95 P CA 0.695 63.734 63.100 -0.101 0.000 0.872 95 P CB 0.132 31.678 31.700 -0.257 0.000 0.790 96 V N 0.011 119.930 119.914 0.008 0.000 2.546 96 V HA -0.269 3.851 4.120 0.000 0.000 0.254 96 V C 1.784 177.862 176.094 -0.026 0.000 1.076 96 V CA 2.029 64.320 62.300 -0.014 0.000 1.087 96 V CB -1.137 30.671 31.823 -0.025 0.000 0.674 96 V HN 0.150 nan 8.190 nan 0.000 0.470 97 N N -0.390 118.303 118.700 -0.012 0.000 2.309 97 N HA -0.106 4.634 4.740 0.000 0.000 0.182 97 N C 1.625 176.997 175.510 -0.230 0.000 1.018 97 N CA 1.673 54.641 53.050 -0.138 0.000 0.876 97 N CB -0.312 38.042 38.487 -0.222 0.000 0.972 97 N HN 0.591 nan 8.380 nan 0.000 0.434 98 F N 2.103 121.960 119.950 -0.156 0.000 2.234 98 F HA -0.096 4.432 4.527 0.000 0.000 0.299 98 F C 2.421 178.143 175.800 -0.129 0.000 1.087 98 F CA 0.889 58.797 58.000 -0.154 0.000 1.340 98 F CB -0.052 38.837 39.000 -0.185 0.000 1.031 98 F HN 0.102 nan 8.300 nan 0.000 0.500 99 K N 0.592 121.004 120.400 0.020 0.000 2.288 99 K HA -0.064 4.256 4.320 0.000 0.000 0.201 99 K C 1.631 178.184 176.600 -0.079 0.000 1.048 99 K CA 1.271 57.542 56.287 -0.026 0.000 0.956 99 K CB -0.492 31.978 32.500 -0.049 0.000 0.746 99 K HN 0.323 nan 8.250 nan 0.000 0.461 100 L N 0.558 121.676 121.223 -0.176 0.000 2.179 100 L HA -0.046 4.294 4.340 0.000 0.000 0.208 100 L C 2.430 179.255 176.870 -0.074 0.000 1.096 100 L CA 0.229 54.891 54.840 -0.297 0.000 0.779 100 L CB -0.375 41.384 42.059 -0.500 0.000 0.922 100 L HN 0.135 nan 8.230 nan 0.000 0.443 101 L N -0.532 120.630 121.223 -0.101 0.000 2.044 101 L HA -0.107 4.233 4.340 0.000 0.000 0.205 101 L C 2.633 179.487 176.870 -0.028 0.000 1.075 101 L CA 1.585 56.371 54.840 -0.091 0.000 0.747 101 L CB -0.347 41.596 42.059 -0.193 0.000 0.903 101 L HN 0.064 nan 8.230 nan 0.000 0.435 102 S N -1.055 114.643 115.700 -0.003 0.000 2.365 102 S HA -0.301 4.169 4.470 0.000 0.000 0.225 102 S C 1.999 176.644 174.600 0.074 0.000 1.039 102 S CA 1.513 59.736 58.200 0.037 0.000 1.033 102 S CB -0.810 62.418 63.200 0.047 0.000 0.887 102 S HN 0.663 nan 8.310 nan 0.000 0.447 103 H N 0.192 119.280 119.070 0.030 0.000 2.387 103 H HA -0.118 4.438 4.556 0.000 0.000 0.299 103 H C 1.856 177.219 175.328 0.058 0.000 1.099 103 H CA 1.715 57.802 56.048 0.066 0.000 1.315 103 H CB -0.350 29.461 29.762 0.082 0.000 1.380 103 H HN 0.407 nan 8.280 nan 0.000 0.513 104 C N 0.512 119.751 119.300 -0.103 0.000 2.448 104 C HA -0.037 4.424 4.460 0.000 0.000 0.280 104 C C 2.786 177.682 174.990 -0.156 0.000 1.398 104 C CA -0.068 58.851 59.018 -0.164 0.000 1.774 104 C CB -0.972 26.742 27.740 -0.043 0.000 1.888 104 C HN 0.452 nan 8.230 nan 0.000 0.519 105 L N -0.019 121.155 121.223 -0.081 0.000 2.044 105 L HA 0.000 4.341 4.340 0.000 0.000 0.205 105 L C 2.262 179.094 176.870 -0.063 0.000 1.075 105 L CA 1.721 56.552 54.840 -0.015 0.000 0.747 105 L CB -0.958 41.141 42.059 0.067 0.000 0.903 105 L HN 0.119 nan 8.230 nan 0.000 0.435 106 L N -1.282 119.894 121.223 -0.078 0.000 2.012 106 L HA -0.188 4.152 4.340 0.000 0.000 0.210 106 L C 2.553 179.185 176.870 -0.396 0.000 1.073 106 L CA 1.390 56.146 54.840 -0.140 0.000 0.748 106 L CB -1.134 40.916 42.059 -0.016 0.000 0.891 106 L HN 0.027 nan 8.230 nan 0.000 0.431 107 V N -0.978 118.696 119.914 -0.400 0.000 2.392 107 V HA -0.322 3.798 4.120 0.000 0.000 0.249 107 V C 2.407 178.250 176.094 -0.419 0.000 1.059 107 V CA 2.142 64.188 62.300 -0.422 0.000 1.051 107 V CB -0.738 30.845 31.823 -0.400 0.000 0.658 107 V HN 0.522 nan 8.190 nan 0.000 0.455 108 T N -0.178 114.168 114.554 -0.346 0.000 2.732 108 T HA -0.090 4.260 4.350 0.000 0.000 0.261 108 T C 1.865 176.320 174.700 -0.408 0.000 1.040 108 T CA 1.194 63.087 62.100 -0.344 0.000 1.145 108 T CB -0.295 68.456 68.868 -0.195 0.000 0.866 108 T HN 0.185 nan 8.240 nan 0.000 0.427 109 L N 1.409 122.448 121.223 -0.306 0.000 2.043 109 L HA -0.080 4.260 4.340 0.000 0.000 0.212 109 L C 2.733 179.324 176.870 -0.465 0.000 1.075 109 L CA 1.715 56.399 54.840 -0.260 0.000 0.752 109 L CB -1.067 40.968 42.059 -0.040 0.000 0.891 109 L HN 0.266 nan 8.230 nan 0.000 0.432 110 A N -1.116 121.198 122.820 -0.843 0.000 1.933 110 A HA -0.098 4.222 4.320 0.000 0.000 0.218 110 A C 2.298 179.557 177.584 -0.542 0.000 1.175 110 A CA 1.612 53.029 52.037 -1.034 0.000 0.628 110 A CB -0.776 17.446 19.000 -1.298 0.000 0.814 110 A HN 0.401 nan 8.150 nan 0.000 0.444 111 A N -2.360 120.136 122.820 -0.540 0.000 2.238 111 A HA 0.100 4.420 4.320 0.000 0.000 0.208 111 A C 1.651 178.899 177.584 -0.559 0.000 1.177 111 A CA 0.873 52.601 52.037 -0.515 0.000 0.804 111 A CB -0.420 18.233 19.000 -0.578 0.000 0.823 111 A HN 0.612 nan 8.150 nan 0.000 0.482 112 H N -1.267 117.597 119.070 -0.343 0.000 3.017 112 H HA 0.307 4.863 4.556 0.000 0.000 0.255 112 H C 0.076 175.316 175.328 -0.147 0.000 0.990 112 H CA 0.284 56.156 56.048 -0.293 0.000 1.205 112 H CB 0.465 29.881 29.762 -0.576 0.000 1.460 112 H HN 0.335 nan 8.280 nan 0.000 0.478 113 L N 3.124 124.330 121.223 -0.029 0.000 2.935 113 L HA 0.227 4.567 4.340 0.000 0.000 0.243 113 L C -1.638 175.254 176.870 0.037 0.000 1.313 113 L CA -1.288 53.571 54.840 0.031 0.000 0.969 113 L CB 0.907 43.009 42.059 0.073 0.000 1.320 113 L HN -0.095 nan 8.230 nan 0.000 0.511 114 P HA -0.283 nan 4.420 nan 0.000 0.215 114 P C 1.490 178.830 177.300 0.067 0.000 1.163 114 P CA 1.965 65.081 63.100 0.027 0.000 0.894 114 P CB 0.426 32.128 31.700 0.003 0.000 0.791 115 A N -0.588 122.265 122.820 0.056 0.000 2.067 115 A HA -0.148 4.172 4.320 0.000 0.000 0.219 115 A C 1.952 179.580 177.584 0.073 0.000 1.158 115 A CA 1.540 53.610 52.037 0.056 0.000 0.661 115 A CB -0.800 18.224 19.000 0.040 0.000 0.801 115 A HN 0.183 nan 8.150 nan 0.000 0.452 116 E N -1.476 118.784 120.200 0.100 0.000 2.216 116 E HA 0.136 4.486 4.350 0.000 0.000 0.192 116 E C 0.332 177.028 176.600 0.160 0.000 0.973 116 E CA 0.011 56.478 56.400 0.113 0.000 0.851 116 E CB -0.180 29.588 29.700 0.113 0.000 0.804 116 E HN 0.477 nan 8.360 nan 0.000 0.477 117 F N 3.326 123.286 119.950 0.017 0.000 2.651 117 F HA 0.062 4.589 4.527 0.000 0.000 0.367 117 F C 0.347 176.173 175.800 0.045 0.000 1.225 117 F CA -0.235 57.776 58.000 0.020 0.000 1.310 117 F CB -0.757 38.228 39.000 -0.024 0.000 1.724 117 F HN -0.166 nan 8.300 nan 0.000 0.662 118 T N 0.463 114.995 114.554 -0.038 0.000 2.816 118 T HA 0.278 4.628 4.350 0.000 0.000 0.282 118 T C -1.536 173.081 174.700 -0.138 0.000 0.993 118 T CA -1.758 60.316 62.100 -0.043 0.000 0.994 118 T CB 1.341 70.199 68.868 -0.018 0.000 1.025 118 T HN 0.053 nan 8.240 nan 0.000 0.529 119 P HA -0.066 nan 4.420 nan 0.000 0.217 119 P C 1.561 178.788 177.300 -0.121 0.000 1.148 119 P CA 1.489 64.527 63.100 -0.104 0.000 0.828 119 P CB -0.271 31.391 31.700 -0.064 0.000 0.783 120 A N -0.932 121.836 122.820 -0.086 0.000 1.898 120 A HA -0.120 4.201 4.320 0.000 0.000 0.216 120 A C 2.305 179.846 177.584 -0.071 0.000 1.181 120 A CA 1.572 53.568 52.037 -0.068 0.000 0.620 120 A CB -1.516 17.459 19.000 -0.042 0.000 0.819 120 A HN 0.032 nan 8.150 nan 0.000 0.442 121 V N -0.559 119.299 119.914 -0.093 0.000 2.379 121 V HA -0.253 3.867 4.120 0.000 0.000 0.245 121 V C 2.385 178.397 176.094 -0.136 0.000 1.044 121 V CA 2.150 64.399 62.300 -0.085 0.000 1.036 121 V CB -1.020 30.766 31.823 -0.062 0.000 0.664 121 V HN 0.857 nan 8.190 nan 0.000 0.453 122 H N 0.339 119.096 119.070 -0.522 0.000 2.319 122 H HA -0.218 4.338 4.556 0.000 0.000 0.297 122 H C 2.251 177.445 175.328 -0.222 0.000 1.097 122 H CA 1.633 57.270 56.048 -0.685 0.000 1.285 122 H CB 0.066 29.287 29.762 -0.901 0.000 1.368 122 H HN 0.414 nan 8.280 nan 0.000 0.495 123 A N 0.109 122.898 122.820 -0.051 0.000 1.877 123 A HA -0.190 4.130 4.320 0.000 0.000 0.216 123 A C 2.620 180.225 177.584 0.035 0.000 1.186 123 A CA 1.832 53.842 52.037 -0.045 0.000 0.620 123 A CB -0.956 17.994 19.000 -0.083 0.000 0.822 123 A HN 0.506 nan 8.150 nan 0.000 0.443 124 S N -0.152 115.564 115.700 0.026 0.000 2.359 124 S HA -0.129 4.341 4.470 0.000 0.000 0.224 124 S C 1.797 176.473 174.600 0.126 0.000 1.035 124 S CA 1.614 59.846 58.200 0.055 0.000 1.018 124 S CB -0.500 62.713 63.200 0.022 0.000 0.876 124 S HN 0.502 nan 8.310 nan 0.000 0.448 125 L N 0.927 122.238 121.223 0.147 0.000 2.275 125 L HA -0.134 4.206 4.340 0.000 0.000 0.215 125 L C 2.223 179.256 176.870 0.272 0.000 1.119 125 L CA 1.171 56.160 54.840 0.248 0.000 0.790 125 L CB -0.512 41.710 42.059 0.273 0.000 0.919 125 L HN 0.312 nan 8.230 nan 0.000 0.443 126 D N 0.200 120.735 120.400 0.226 0.000 2.123 126 D HA -0.159 4.481 4.640 0.000 0.000 0.200 126 D C 2.185 178.562 176.300 0.128 0.000 0.976 126 D CA 1.164 55.279 54.000 0.193 0.000 0.831 126 D CB 0.236 41.156 40.800 0.200 0.000 0.974 126 D HN 0.077 nan 8.370 nan 0.000 0.469 127 K N -0.747 119.725 120.400 0.120 0.000 2.057 127 K HA -0.098 4.222 4.320 0.000 0.000 0.206 127 K C 1.961 178.626 176.600 0.109 0.000 1.050 127 K CA 0.769 57.108 56.287 0.087 0.000 0.935 127 K CB -0.302 32.244 32.500 0.077 0.000 0.715 127 K HN 0.164 nan 8.250 nan 0.000 0.439 128 F N 2.160 122.114 119.950 0.008 0.000 2.026 128 F HA -0.212 4.315 4.527 0.000 0.000 0.296 128 F C 1.780 177.566 175.800 -0.023 0.000 1.133 128 F CA 1.493 59.484 58.000 -0.014 0.000 1.188 128 F CB -0.581 38.408 39.000 -0.018 0.000 0.968 128 F HN -0.119 nan 8.300 nan 0.000 0.476 129 L N -0.014 121.105 121.223 -0.173 0.000 2.127 129 L HA -0.243 4.097 4.340 0.000 0.000 0.211 129 L C 2.725 179.472 176.870 -0.206 0.000 1.089 129 L CA 1.095 55.764 54.840 -0.285 0.000 0.757 129 L CB -1.262 40.770 42.059 -0.044 0.000 0.899 129 L HN 0.342 nan 8.230 nan 0.000 0.434 130 A N 0.316 123.072 122.820 -0.107 0.000 1.877 130 A HA -0.209 4.112 4.320 0.000 0.000 0.216 130 A C 2.510 180.011 177.584 -0.137 0.000 1.186 130 A CA 2.018 54.003 52.037 -0.086 0.000 0.620 130 A CB -0.684 18.293 19.000 -0.038 0.000 0.822 130 A HN 0.514 nan 8.150 nan 0.000 0.443 131 S N -0.588 115.020 115.700 -0.153 0.000 2.423 131 S HA -0.055 4.415 4.470 0.000 0.000 0.231 131 S C 1.592 176.058 174.600 -0.224 0.000 1.014 131 S CA 1.150 59.258 58.200 -0.154 0.000 0.965 131 S CB -0.558 62.586 63.200 -0.093 0.000 0.785 131 S HN 0.203 nan 8.310 nan 0.000 0.495 132 V N 1.836 121.537 119.914 -0.354 0.000 2.809 132 V HA -0.068 4.052 4.120 0.000 0.000 0.256 132 V C 2.497 178.443 176.094 -0.245 0.000 1.080 132 V CA 1.792 63.877 62.300 -0.358 0.000 1.102 132 V CB -0.626 30.864 31.823 -0.554 0.000 0.705 132 V HN 0.547 nan 8.190 nan 0.000 0.475 133 S N -0.757 114.807 115.700 -0.227 0.000 2.406 133 S HA -0.127 4.344 4.470 0.000 0.000 0.224 133 S C 2.065 176.450 174.600 -0.359 0.000 1.030 133 S CA 1.429 59.467 58.200 -0.271 0.000 0.958 133 S CB -0.181 62.932 63.200 -0.145 0.000 0.811 133 S HN 0.625 nan 8.310 nan 0.000 0.489 134 T N 2.840 117.247 114.554 -0.246 0.000 2.759 134 T HA -0.116 4.234 4.350 0.000 0.000 0.269 134 T C 2.136 176.715 174.700 -0.202 0.000 1.042 134 T CA 1.676 63.648 62.100 -0.213 0.000 1.140 134 T CB -0.568 68.214 68.868 -0.142 0.000 0.864 134 T HN 0.433 nan 8.240 nan 0.000 0.455 135 V N 0.078 119.886 119.914 -0.178 0.000 2.323 135 V HA 0.106 4.227 4.120 0.000 0.000 0.244 135 V C 2.160 178.167 176.094 -0.145 0.000 1.041 135 V CA 1.144 63.367 62.300 -0.128 0.000 1.025 135 V CB -1.161 30.606 31.823 -0.093 0.000 0.656 135 V HN 0.372 nan 8.190 nan 0.000 0.451 136 L N 0.456 121.546 121.223 -0.222 0.000 2.834 136 L HA 0.002 4.342 4.340 0.000 0.000 0.252 136 L C 1.727 178.389 176.870 -0.347 0.000 1.152 136 L CA 1.270 55.963 54.840 -0.247 0.000 0.898 136 L CB -0.580 41.282 42.059 -0.327 0.000 1.078 136 L HN 0.490 nan 8.230 nan 0.000 0.439 137 T N -3.300 111.080 114.554 -0.290 0.000 3.073 137 T HA -0.029 4.322 4.350 0.000 0.000 0.264 137 T C 1.738 176.410 174.700 -0.046 0.000 0.893 137 T CA 0.655 62.569 62.100 -0.309 0.000 0.863 137 T CB 0.371 68.832 68.868 -0.679 0.000 1.247 137 T HN 0.434 nan 8.240 nan 0.000 0.546 138 S N 1.987 117.651 115.700 -0.060 0.000 2.420 138 S HA -0.086 4.384 4.470 0.000 0.000 0.237 138 S C 1.297 175.915 174.600 0.030 0.000 1.023 138 S CA 1.053 59.239 58.200 -0.023 0.000 0.991 138 S CB -0.435 62.745 63.200 -0.032 0.000 0.792 138 S HN 0.414 nan 8.310 nan 0.000 0.488 139 K N -0.203 120.230 120.400 0.055 0.000 2.681 139 K HA 0.287 4.607 4.320 0.000 0.000 0.211 139 K C -0.059 176.473 176.600 -0.114 0.000 1.075 139 K CA -0.194 56.094 56.287 0.002 0.000 1.141 139 K CB 0.053 32.547 32.500 -0.009 0.000 0.896 139 K HN 0.429 nan 8.250 nan 0.000 0.470 140 Y N 1.428 121.631 120.300 -0.162 0.000 2.420 140 Y HA -0.050 4.500 4.550 0.000 0.000 0.292 140 Y C 0.847 176.696 175.900 -0.085 0.000 1.119 140 Y CA 0.378 58.383 58.100 -0.159 0.000 1.229 140 Y CB 0.558 38.947 38.460 -0.118 0.000 1.026 140 Y HN 0.147 nan 8.280 nan 0.000 0.554 141 R N 0.000 120.552 120.500 0.087 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.140 56.100 0.067 0.000 0.921 141 R CB 0.000 30.342 30.300 0.070 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535