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 1xy0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 L N 3.832 125.075 121.223 0.034 0.000 2.319 2 L HA 0.659 4.998 4.340 -0.002 0.000 0.280 2 L C 1.262 178.148 176.870 0.027 0.000 1.099 2 L CA -0.511 54.356 54.840 0.044 0.000 0.828 2 L CB 1.388 43.494 42.059 0.077 0.000 1.150 2 L HN 1.083 nan 8.230 nan 0.000 0.442 3 S N 3.004 118.716 115.700 0.019 0.000 2.645 3 S HA 0.366 4.835 4.470 -0.002 0.000 0.266 3 S C -1.912 172.693 174.600 0.007 0.000 1.258 3 S CA -1.207 56.999 58.200 0.010 0.000 0.990 3 S CB 1.295 64.498 63.200 0.005 0.000 0.967 3 S HN 0.373 nan 8.310 nan 0.000 0.556 4 P HA -0.061 nan 4.420 nan 0.000 0.215 4 P C 1.629 178.927 177.300 -0.004 0.000 1.153 4 P CA 2.015 65.115 63.100 -0.001 0.000 0.853 4 P CB -0.293 31.407 31.700 -0.001 0.000 0.788 5 A N 0.109 122.926 122.820 -0.004 0.000 1.865 5 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 5 A C 2.093 179.672 177.584 -0.009 0.000 1.191 5 A CA 2.317 54.350 52.037 -0.007 0.000 0.623 5 A CB -1.605 17.391 19.000 -0.006 0.000 0.826 5 A HN 0.104 nan 8.150 nan 0.000 0.444 6 D N -0.240 120.159 120.400 -0.002 0.000 2.116 6 D HA -0.168 4.471 4.640 -0.002 0.000 0.193 6 D C 1.960 178.248 176.300 -0.019 0.000 0.998 6 D CA 1.683 55.684 54.000 0.001 0.000 0.836 6 D CB -0.303 40.511 40.800 0.024 0.000 0.951 6 D HN 0.549 nan 8.370 nan 0.000 0.449 7 K N -0.016 120.373 120.400 -0.017 0.000 2.057 7 K HA -0.074 4.245 4.320 -0.002 0.000 0.207 7 K C 2.228 178.799 176.600 -0.049 0.000 1.049 7 K CA 1.240 57.503 56.287 -0.040 0.000 0.931 7 K CB -0.246 32.242 32.500 -0.019 0.000 0.714 7 K HN 0.079 nan 8.250 nan 0.000 0.440 8 T N 1.314 115.851 114.554 -0.029 0.000 2.746 8 T HA -0.128 4.221 4.350 -0.002 0.000 0.267 8 T C 1.544 176.231 174.700 -0.023 0.000 1.039 8 T CA 1.565 63.652 62.100 -0.023 0.000 1.142 8 T CB -0.392 68.468 68.868 -0.013 0.000 0.866 8 T HN 0.346 nan 8.240 nan 0.000 0.444 9 N N 0.469 119.154 118.700 -0.024 0.000 2.069 9 N HA -0.098 4.641 4.740 -0.002 0.000 0.191 9 N C 1.884 177.380 175.510 -0.023 0.000 1.031 9 N CA 1.031 54.070 53.050 -0.018 0.000 0.852 9 N CB -0.250 38.227 38.487 -0.016 0.000 1.018 9 N HN 0.122 nan 8.380 nan 0.000 0.423 10 V N 1.912 121.780 119.914 -0.076 0.000 2.307 10 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 10 V C 2.128 178.166 176.094 -0.093 0.000 1.045 10 V CA 1.546 63.747 62.300 -0.165 0.000 1.024 10 V CB -0.378 31.173 31.823 -0.454 0.000 0.651 10 V HN 0.282 nan 8.190 nan 0.000 0.449 11 K N 0.260 120.613 120.400 -0.078 0.000 2.097 11 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 11 K C 2.299 178.925 176.600 0.043 0.000 1.049 11 K CA 1.506 57.786 56.287 -0.011 0.000 0.933 11 K CB -0.423 32.061 32.500 -0.027 0.000 0.717 11 K HN 0.481 nan 8.250 nan 0.000 0.442 12 A N 1.787 124.621 122.820 0.023 0.000 1.855 12 A HA -0.089 4.230 4.320 -0.002 0.000 0.215 12 A C 2.457 180.073 177.584 0.054 0.000 1.191 12 A CA 1.905 53.961 52.037 0.032 0.000 0.613 12 A CB -0.720 18.290 19.000 0.017 0.000 0.829 12 A HN 0.315 nan 8.150 nan 0.000 0.442 13 A N -1.692 121.173 122.820 0.075 0.000 1.877 13 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 13 A C 2.150 179.799 177.584 0.109 0.000 1.186 13 A CA 1.361 53.462 52.037 0.105 0.000 0.620 13 A CB -0.923 18.165 19.000 0.146 0.000 0.822 13 A HN 0.821 nan 8.150 nan 0.000 0.443 14 W N 0.842 122.134 121.300 -0.014 0.000 2.374 14 W HA -0.135 4.524 4.660 -0.001 0.000 0.288 14 W C 2.100 178.617 176.519 -0.003 0.000 1.218 14 W CA 1.482 58.821 57.345 -0.010 0.000 1.245 14 W CB -0.459 28.963 29.460 -0.064 0.000 1.126 14 W HN 0.403 nan 8.180 nan 0.000 0.545 15 G N 1.054 109.901 108.800 0.079 0.000 2.476 15 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.218 15 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.218 15 G C 1.597 176.464 174.900 -0.055 0.000 1.164 15 G CA 0.962 46.074 45.100 0.019 0.000 0.768 15 G HN 0.060 nan 8.290 nan 0.000 0.560 16 K N 0.350 120.720 120.400 -0.051 0.000 2.148 16 K HA 0.023 4.342 4.320 -0.002 0.000 0.204 16 K C 2.648 179.182 176.600 -0.109 0.000 1.050 16 K CA 0.618 56.874 56.287 -0.050 0.000 0.942 16 K CB -0.827 31.669 32.500 -0.007 0.000 0.724 16 K HN 0.305 nan 8.250 nan 0.000 0.446 17 V N 0.736 120.503 119.914 -0.244 0.000 2.287 17 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 17 V C 1.900 177.770 176.094 -0.374 0.000 1.053 17 V CA 1.836 63.887 62.300 -0.414 0.000 1.027 17 V CB -1.382 29.885 31.823 -0.927 0.000 0.646 17 V HN 0.571 nan 8.190 nan 0.000 0.447 18 G N 0.252 108.852 108.800 -0.334 0.000 2.672 18 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.324 18 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.324 18 G C 1.073 175.822 174.900 -0.252 0.000 1.286 18 G CA 0.882 45.859 45.100 -0.204 0.000 1.004 18 G HN 1.271 nan 8.290 nan 0.000 0.548 19 A N -0.906 121.772 122.820 -0.236 0.000 2.239 19 A HA 0.191 4.510 4.320 -0.002 0.000 0.209 19 A C 1.713 178.974 177.584 -0.538 0.000 1.171 19 A CA 1.865 53.705 52.037 -0.328 0.000 0.768 19 A CB -0.455 18.350 19.000 -0.325 0.000 0.790 19 A HN 0.705 nan 8.150 nan 0.000 0.478 20 H N -1.415 117.354 119.070 -0.501 0.000 2.592 20 H HA 0.237 4.792 4.556 -0.002 0.000 0.265 20 H C 2.379 177.151 175.328 -0.926 0.000 0.955 20 H CA 0.624 56.192 56.048 -0.800 0.000 1.175 20 H CB 0.044 29.040 29.762 -1.278 0.000 1.433 20 H HN 0.543 nan 8.280 nan 0.000 0.537 21 A N 1.383 123.848 122.820 -0.592 0.000 1.929 21 A HA -0.251 4.068 4.320 -0.002 0.000 0.221 21 A C 2.719 180.205 177.584 -0.164 0.000 1.211 21 A CA 2.054 53.863 52.037 -0.380 0.000 0.657 21 A CB -1.329 17.566 19.000 -0.175 0.000 0.827 21 A HN 0.475 nan 8.150 nan 0.000 0.462 22 G N -0.142 108.569 108.800 -0.148 0.000 2.514 22 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.217 22 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.217 22 G C 1.492 176.365 174.900 -0.044 0.000 1.198 22 G CA 1.409 46.469 45.100 -0.068 0.000 0.780 22 G HN 0.836 nan 8.290 nan 0.000 0.565 23 E N -0.431 119.717 120.200 -0.086 0.000 2.110 23 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 23 E C 2.121 178.801 176.600 0.133 0.000 0.988 23 E CA 0.906 57.314 56.400 0.013 0.000 0.804 23 E CB -0.556 29.162 29.700 0.030 0.000 0.745 23 E HN 0.743 nan 8.360 nan 0.000 0.458 24 Y N 0.467 120.693 120.300 -0.124 0.000 2.314 24 Y HA -0.013 4.536 4.550 -0.002 0.000 0.293 24 Y C 2.712 178.583 175.900 -0.049 0.000 1.129 24 Y CA 0.106 58.114 58.100 -0.153 0.000 1.201 24 Y CB -0.119 38.192 38.460 -0.248 0.000 0.999 24 Y HN 0.239 nan 8.280 nan 0.000 0.541 25 G N 0.301 109.186 108.800 0.140 0.000 2.421 25 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 25 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 25 G C 1.859 176.791 174.900 0.054 0.000 1.171 25 G CA 0.928 46.089 45.100 0.101 0.000 0.775 25 G HN 0.424 nan 8.290 nan 0.000 0.543 26 A N 0.703 123.554 122.820 0.052 0.000 1.908 26 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 26 A C 2.168 179.770 177.584 0.030 0.000 1.181 26 A CA 2.096 54.158 52.037 0.042 0.000 0.627 26 A CB -0.507 18.514 19.000 0.035 0.000 0.818 26 A HN 0.485 nan 8.150 nan 0.000 0.445 27 E N -0.245 119.983 120.200 0.046 0.000 2.072 27 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 27 E C 2.134 178.734 176.600 -0.001 0.000 0.985 27 E CA 0.933 57.355 56.400 0.037 0.000 0.801 27 E CB -0.245 29.496 29.700 0.069 0.000 0.750 27 E HN 0.537 nan 8.360 nan 0.000 0.452 28 A N 1.075 123.893 122.820 -0.004 0.000 1.933 28 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 28 A C 2.179 179.700 177.584 -0.106 0.000 1.175 28 A CA 1.047 53.063 52.037 -0.035 0.000 0.628 28 A CB -0.585 18.414 19.000 -0.001 0.000 0.814 28 A HN 0.293 nan 8.150 nan 0.000 0.444 29 L N -1.110 120.027 121.223 -0.144 0.000 1.994 29 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 29 L C 2.673 179.286 176.870 -0.428 0.000 1.071 29 L CA 1.920 56.531 54.840 -0.381 0.000 0.745 29 L CB -0.572 41.346 42.059 -0.236 0.000 0.892 29 L HN 0.545 nan 8.230 nan 0.000 0.431 30 E N 0.297 120.433 120.200 -0.106 0.000 2.058 30 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 30 E C 2.333 178.938 176.600 0.009 0.000 0.997 30 E CA 1.403 57.829 56.400 0.043 0.000 0.801 30 E CB 0.093 29.839 29.700 0.078 0.000 0.746 30 E HN 0.328 nan 8.360 nan 0.000 0.450 31 R N -0.107 120.371 120.500 -0.036 0.000 2.096 31 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 31 R C 2.523 178.799 176.300 -0.040 0.000 1.127 31 R CA 1.606 57.685 56.100 -0.035 0.000 0.968 31 R CB -0.347 29.926 30.300 -0.045 0.000 0.861 31 R HN 0.334 nan 8.270 nan 0.000 0.440 32 M N 0.120 119.674 119.600 -0.077 0.000 2.117 32 M HA -0.154 4.325 4.480 -0.002 0.000 0.262 32 M C 1.258 177.591 176.300 0.054 0.000 1.065 32 M CA 1.741 57.045 55.300 0.007 0.000 1.114 32 M CB 0.021 32.514 32.600 -0.178 0.000 1.361 32 M HN 0.029 nan 8.290 nan 0.000 0.408 33 F N 0.605 120.599 119.950 0.072 0.000 2.146 33 F HA -0.146 4.380 4.527 -0.001 0.000 0.298 33 F C 2.135 177.954 175.800 0.031 0.000 1.096 33 F CA 1.159 59.190 58.000 0.052 0.000 1.275 33 F CB -1.094 37.911 39.000 0.009 0.000 1.008 33 F HN 0.131 nan 8.300 nan 0.000 0.480 34 L N -1.195 120.122 121.223 0.156 0.000 2.072 34 L HA -0.150 4.189 4.340 -0.002 0.000 0.205 34 L C 2.296 179.139 176.870 -0.045 0.000 1.079 34 L CA 1.340 56.214 54.840 0.056 0.000 0.752 34 L CB -0.770 41.308 42.059 0.032 0.000 0.906 34 L HN 0.078 nan 8.230 nan 0.000 0.436 35 S N -0.978 114.619 115.700 -0.172 0.000 2.425 35 S HA 0.070 4.539 4.470 -0.002 0.000 0.225 35 S C 0.436 174.691 174.600 -0.576 0.000 1.024 35 S CA 0.598 58.512 58.200 -0.477 0.000 0.951 35 S CB 0.078 62.787 63.200 -0.819 0.000 0.796 35 S HN 0.217 nan 8.310 nan 0.000 0.498 36 F N 0.758 120.764 119.950 0.094 0.000 2.660 36 F HA 0.386 4.913 4.527 -0.001 0.000 0.352 36 F C -2.425 173.464 175.800 0.150 0.000 1.257 36 F CA -2.084 55.977 58.000 0.101 0.000 1.200 36 F CB 1.347 40.399 39.000 0.086 0.000 1.473 36 F HN -0.063 nan 8.300 nan 0.000 0.561 37 P HA -0.171 nan 4.420 nan 0.000 0.219 37 P C 1.849 179.279 177.300 0.218 0.000 1.146 37 P CA 1.539 64.767 63.100 0.214 0.000 0.808 37 P CB -0.037 31.739 31.700 0.127 0.000 0.779 38 T N -3.793 110.892 114.554 0.220 0.000 2.977 38 T HA -0.138 4.211 4.350 -0.002 0.000 0.271 38 T C 1.643 176.499 174.700 0.261 0.000 1.105 38 T CA 1.775 63.987 62.100 0.186 0.000 1.116 38 T CB -1.659 67.305 68.868 0.160 0.000 0.878 38 T HN 0.221 nan 8.240 nan 0.000 0.509 39 T N -1.508 113.265 114.554 0.366 0.000 3.035 39 T HA 0.176 4.525 4.350 -0.002 0.000 0.268 39 T C 2.197 177.293 174.700 0.660 0.000 1.109 39 T CA 0.786 63.195 62.100 0.516 0.000 1.119 39 T CB -0.875 68.250 68.868 0.429 0.000 0.900 39 T HN 0.449 nan 8.240 nan 0.000 0.503 40 G N 1.911 110.974 108.800 0.437 0.000 2.471 40 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.219 40 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.219 40 G C 1.760 176.751 174.900 0.151 0.000 1.125 40 G CA 1.198 46.420 45.100 0.204 0.000 0.775 40 G HN 0.677 nan 8.290 nan 0.000 0.548 41 T N -2.136 112.461 114.554 0.073 0.000 2.977 41 T HA -0.124 4.225 4.350 -0.002 0.000 0.271 41 T C 1.827 176.355 174.700 -0.287 0.000 1.105 41 T CA 0.869 62.881 62.100 -0.147 0.000 1.116 41 T CB -0.468 68.246 68.868 -0.257 0.000 0.878 41 T HN 0.394 nan 8.240 nan 0.000 0.509 42 Y N -0.102 120.181 120.300 -0.028 0.000 2.482 42 Y HA 0.422 4.971 4.550 -0.001 0.000 0.270 42 Y C 0.457 176.009 175.900 -0.581 0.000 1.152 42 Y CA -0.794 57.117 58.100 -0.315 0.000 1.292 42 Y CB 0.141 38.339 38.460 -0.436 0.000 1.070 42 Y HN 0.247 nan 8.280 nan 0.000 0.528 43 F N 0.214 120.142 119.950 -0.037 0.000 2.761 43 F HA 0.349 4.875 4.527 -0.002 0.000 0.367 43 F C -1.808 173.913 175.800 -0.133 0.000 1.386 43 F CA -2.341 55.478 58.000 -0.301 0.000 1.177 43 F CB 0.453 39.008 39.000 -0.743 0.000 1.092 43 F HN -0.118 nan 8.300 nan 0.000 0.517 44 P HA -0.189 nan 4.420 nan 0.000 0.222 44 P C 1.118 178.549 177.300 0.219 0.000 1.147 44 P CA 1.595 64.779 63.100 0.139 0.000 0.790 44 P CB -0.153 31.587 31.700 0.067 0.000 0.780 45 H N -2.985 116.148 119.070 0.104 0.000 2.539 45 H HA 0.213 4.768 4.556 -0.002 0.000 0.267 45 H C 0.002 175.560 175.328 0.383 0.000 0.982 45 H CA -0.625 55.540 56.048 0.195 0.000 1.146 45 H CB -0.826 29.046 29.762 0.182 0.000 1.382 45 H HN 0.012 nan 8.280 nan 0.000 0.577 46 F N 1.881 121.686 119.950 -0.241 0.000 2.458 46 F HA 0.244 4.770 4.527 -0.002 0.000 0.330 46 F C 0.344 176.067 175.800 -0.128 0.000 1.082 46 F CA -2.016 55.854 58.000 -0.216 0.000 0.995 46 F CB 1.465 40.316 39.000 -0.248 0.000 1.170 46 F HN -0.019 nan 8.300 nan 0.000 0.478 47 D N 2.751 123.169 120.400 0.031 0.000 2.339 47 D HA 0.191 4.830 4.640 -0.002 0.000 0.241 47 D C 0.130 176.429 176.300 -0.002 0.000 1.183 47 D CA 0.096 54.093 54.000 -0.005 0.000 0.859 47 D CB 0.489 41.265 40.800 -0.041 0.000 1.067 47 D HN 0.491 nan 8.370 nan 0.000 0.484 48 L N 2.967 124.174 121.223 -0.027 0.000 2.728 48 L HA 0.119 4.458 4.340 -0.002 0.000 0.235 48 L C 1.022 177.897 176.870 0.009 0.000 1.197 48 L CA -0.406 54.397 54.840 -0.061 0.000 0.992 48 L CB -0.542 41.364 42.059 -0.255 0.000 1.263 48 L HN 0.335 nan 8.230 nan 0.000 0.484 49 S N -1.688 114.023 115.700 0.018 0.000 2.579 49 S HA 0.001 4.470 4.470 -0.002 0.000 0.275 49 S C 0.140 174.786 174.600 0.076 0.000 1.345 49 S CA -0.411 57.820 58.200 0.052 0.000 1.031 49 S CB 0.488 63.713 63.200 0.041 0.000 0.892 49 S HN 0.400 nan 8.310 nan 0.000 0.529 50 H N 1.444 120.529 119.070 0.025 0.000 3.187 50 H HA 0.341 4.896 4.556 -0.002 0.000 0.286 50 H C 1.511 176.854 175.328 0.024 0.000 0.944 50 H CA 1.571 57.637 56.048 0.031 0.000 1.429 50 H CB -0.642 29.134 29.762 0.024 0.000 1.483 50 H HN 1.293 nan 8.280 nan 0.000 0.555 51 G N 3.786 112.378 108.800 -0.346 0.000 2.225 51 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.264 51 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.264 51 G C 0.279 175.120 174.900 -0.098 0.000 1.060 51 G CA 0.381 45.330 45.100 -0.251 0.000 0.833 51 G HN 0.951 nan 8.290 nan 0.000 0.498 52 S N -0.434 115.226 115.700 -0.067 0.000 2.549 52 S HA 0.648 5.117 4.470 -0.002 0.000 0.279 52 S C 1.816 176.373 174.600 -0.072 0.000 1.321 52 S CA 0.590 58.756 58.200 -0.056 0.000 1.054 52 S CB 1.420 64.592 63.200 -0.046 0.000 0.899 52 S HN 1.730 nan 8.310 nan 0.000 0.497 53 A N 3.832 126.602 122.820 -0.083 0.000 2.015 53 A HA -0.067 4.252 4.320 -0.002 0.000 0.219 53 A C 2.215 179.727 177.584 -0.120 0.000 1.163 53 A CA 1.499 53.487 52.037 -0.082 0.000 0.646 53 A CB -0.760 18.198 19.000 -0.071 0.000 0.806 53 A HN 0.952 nan 8.150 nan 0.000 0.448 54 Q N -0.570 119.098 119.800 -0.219 0.000 2.050 54 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 54 Q C 2.133 177.977 176.000 -0.261 0.000 0.980 54 Q CA 1.824 57.356 55.803 -0.452 0.000 0.840 54 Q CB -0.259 27.913 28.738 -0.943 0.000 0.898 54 Q HN 0.494 nan 8.270 nan 0.000 0.424 55 V N 1.169 121.038 119.914 -0.075 0.000 2.343 55 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 55 V C 2.212 178.376 176.094 0.117 0.000 1.051 55 V CA 1.510 63.902 62.300 0.154 0.000 1.036 55 V CB -0.499 31.424 31.823 0.166 0.000 0.654 55 V HN 0.252 nan 8.190 nan 0.000 0.451 56 K N 0.657 121.076 120.400 0.031 0.000 2.032 56 K HA -0.142 4.177 4.320 -0.002 0.000 0.209 56 K C 2.267 178.888 176.600 0.036 0.000 1.048 56 K CA 1.761 58.058 56.287 0.017 0.000 0.927 56 K CB -1.115 31.374 32.500 -0.017 0.000 0.712 56 K HN 0.547 nan 8.250 nan 0.000 0.441 57 G N -0.240 108.579 108.800 0.030 0.000 2.408 57 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.217 57 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.217 57 G C 1.546 176.530 174.900 0.141 0.000 1.150 57 G CA 1.105 46.237 45.100 0.055 0.000 0.776 57 G HN 0.396 nan 8.290 nan 0.000 0.542 58 H N 0.616 119.754 119.070 0.114 0.000 2.395 58 H HA 0.073 4.628 4.556 -0.002 0.000 0.299 58 H C 2.680 178.108 175.328 0.167 0.000 1.070 58 H CA 1.526 57.711 56.048 0.229 0.000 1.356 58 H CB -0.460 29.577 29.762 0.459 0.000 1.401 58 H HN 0.222 nan 8.280 nan 0.000 0.524 59 G N 0.500 109.348 108.800 0.079 0.000 2.442 59 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.219 59 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.219 59 G C 1.723 176.621 174.900 -0.002 0.000 1.141 59 G CA 0.784 45.892 45.100 0.013 0.000 0.763 59 G HN 0.395 nan 8.290 nan 0.000 0.554 60 K N 0.600 121.007 120.400 0.012 0.000 2.057 60 K HA -0.092 4.227 4.320 -0.002 0.000 0.207 60 K C 2.545 179.156 176.600 0.019 0.000 1.049 60 K CA 1.195 57.493 56.287 0.018 0.000 0.931 60 K CB -0.153 32.358 32.500 0.018 0.000 0.714 60 K HN 0.197 nan 8.250 nan 0.000 0.440 61 K N 0.324 120.721 120.400 -0.005 0.000 2.032 61 K HA -0.138 4.181 4.320 -0.002 0.000 0.209 61 K C 2.125 178.709 176.600 -0.025 0.000 1.048 61 K CA 1.573 57.858 56.287 -0.004 0.000 0.927 61 K CB -0.330 32.182 32.500 0.019 0.000 0.712 61 K HN 0.033 nan 8.250 nan 0.000 0.441 62 V N 1.608 121.455 119.914 -0.111 0.000 2.358 62 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 62 V C 2.525 178.653 176.094 0.055 0.000 1.047 62 V CA 1.945 64.218 62.300 -0.045 0.000 1.035 62 V CB -0.768 30.998 31.823 -0.094 0.000 0.658 62 V HN 0.350 nan 8.190 nan 0.000 0.452 63 A N 0.023 122.902 122.820 0.098 0.000 1.877 63 A HA -0.264 4.055 4.320 -0.002 0.000 0.216 63 A C 1.986 179.704 177.584 0.224 0.000 1.186 63 A CA 2.090 54.269 52.037 0.236 0.000 0.620 63 A CB -0.724 18.399 19.000 0.204 0.000 0.822 63 A HN 0.519 nan 8.150 nan 0.000 0.443 64 D N 0.039 120.519 120.400 0.133 0.000 2.149 64 D HA -0.089 4.550 4.640 -0.002 0.000 0.198 64 D C 2.154 178.508 176.300 0.090 0.000 0.990 64 D CA 1.585 55.654 54.000 0.115 0.000 0.839 64 D CB -0.362 40.486 40.800 0.080 0.000 0.948 64 D HN 0.445 nan 8.370 nan 0.000 0.460 65 A N 0.196 123.054 122.820 0.064 0.000 1.929 65 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 65 A C 2.348 179.923 177.584 -0.015 0.000 1.176 65 A CA 0.648 52.706 52.037 0.036 0.000 0.628 65 A CB -0.570 18.453 19.000 0.040 0.000 0.816 65 A HN 0.198 nan 8.150 nan 0.000 0.444 66 L N -0.718 120.474 121.223 -0.051 0.000 2.056 66 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 66 L C 2.744 179.379 176.870 -0.392 0.000 1.078 66 L CA 1.718 56.413 54.840 -0.242 0.000 0.749 66 L CB -0.910 40.941 42.059 -0.347 0.000 0.901 66 L HN 0.337 nan 8.230 nan 0.000 0.433 67 T N -0.662 113.778 114.554 -0.190 0.000 2.759 67 T HA -0.215 4.134 4.350 -0.002 0.000 0.269 67 T C 1.659 176.342 174.700 -0.028 0.000 1.042 67 T CA 1.810 63.887 62.100 -0.039 0.000 1.140 67 T CB -0.339 68.739 68.868 0.350 0.000 0.864 67 T HN 0.273 nan 8.240 nan 0.000 0.455 68 N N 1.032 119.747 118.700 0.025 0.000 2.244 68 N HA 0.015 4.754 4.740 -0.002 0.000 0.183 68 N C 1.808 177.386 175.510 0.112 0.000 1.016 68 N CA 1.150 54.256 53.050 0.093 0.000 0.866 68 N CB -0.302 38.244 38.487 0.098 0.000 0.980 68 N HN 0.378 nan 8.380 nan 0.000 0.430 69 A N -0.476 122.371 122.820 0.044 0.000 1.970 69 A HA 0.035 4.354 4.320 -0.002 0.000 0.216 69 A C 2.244 179.905 177.584 0.128 0.000 1.170 69 A CA 0.920 53.014 52.037 0.096 0.000 0.645 69 A CB -0.475 18.549 19.000 0.041 0.000 0.816 69 A HN 0.154 nan 8.150 nan 0.000 0.447 70 V N -0.033 119.878 119.914 -0.006 0.000 2.358 70 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 70 V C 3.004 179.045 176.094 -0.087 0.000 1.047 70 V CA 1.786 64.005 62.300 -0.135 0.000 1.035 70 V CB -1.173 30.433 31.823 -0.361 0.000 0.658 70 V HN 0.571 nan 8.190 nan 0.000 0.452 71 A N -1.325 121.441 122.820 -0.089 0.000 2.019 71 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 71 A C 1.643 178.959 177.584 -0.446 0.000 1.164 71 A CA 1.408 53.311 52.037 -0.223 0.000 0.644 71 A CB -0.471 18.413 19.000 -0.193 0.000 0.805 71 A HN 0.716 nan 8.150 nan 0.000 0.449 72 H N -1.518 117.559 119.070 0.012 0.000 2.505 72 H HA 0.195 4.750 4.556 -0.002 0.000 0.260 72 H C 1.235 176.579 175.328 0.027 0.000 1.168 72 H CA 0.076 56.133 56.048 0.016 0.000 0.945 72 H CB 0.280 30.049 29.762 0.013 0.000 1.800 72 H HN 0.209 nan 8.280 nan 0.000 0.586 73 V N 0.740 120.698 119.914 0.074 0.000 2.636 73 V HA -0.217 3.902 4.120 -0.002 0.000 0.258 73 V C 1.136 177.276 176.094 0.077 0.000 1.092 73 V CA 2.069 64.421 62.300 0.087 0.000 1.110 73 V CB 0.022 31.864 31.823 0.032 0.000 0.685 73 V HN 0.463 nan 8.190 nan 0.000 0.481 74 D N -0.899 119.541 120.400 0.067 0.000 2.340 74 D HA 0.089 4.728 4.640 -0.002 0.000 0.217 74 D C 0.284 176.620 176.300 0.060 0.000 1.081 74 D CA 0.431 54.464 54.000 0.054 0.000 0.842 74 D CB 0.548 41.371 40.800 0.038 0.000 0.934 74 D HN 0.533 nan 8.370 nan 0.000 0.511 75 D N -0.003 120.446 120.400 0.082 0.000 3.118 75 D HA 0.119 4.758 4.640 -0.002 0.000 0.352 75 D C 1.446 177.770 176.300 0.041 0.000 1.498 75 D CA -0.079 53.954 54.000 0.056 0.000 0.759 75 D CB 0.151 40.990 40.800 0.066 0.000 1.251 75 D HN -0.194 nan 8.370 nan 0.000 0.504 76 M N 0.008 119.632 119.600 0.041 0.000 2.108 76 M HA -0.023 4.456 4.480 -0.002 0.000 0.261 76 M C -0.812 175.475 176.300 -0.022 0.000 1.066 76 M CA 1.704 57.015 55.300 0.017 0.000 1.107 76 M CB -1.201 31.401 32.600 0.004 0.000 1.356 76 M HN 0.106 nan 8.290 nan 0.000 0.406 77 P HA -0.134 nan 4.420 nan 0.000 0.216 77 P C 0.842 178.121 177.300 -0.033 0.000 1.150 77 P CA 1.274 64.352 63.100 -0.036 0.000 0.843 77 P CB -0.207 31.475 31.700 -0.030 0.000 0.787 78 N N -0.723 117.957 118.700 -0.033 0.000 2.220 78 N HA -0.020 4.719 4.740 -0.002 0.000 0.182 78 N C 1.767 177.235 175.510 -0.071 0.000 1.023 78 N CA 1.272 54.295 53.050 -0.045 0.000 0.856 78 N CB -0.807 37.654 38.487 -0.043 0.000 0.997 78 N HN 0.022 nan 8.380 nan 0.000 0.429 79 A N 1.086 123.849 122.820 -0.094 0.000 2.024 79 A HA -0.034 4.285 4.320 -0.002 0.000 0.220 79 A C 2.005 179.552 177.584 -0.063 0.000 1.164 79 A CA 1.029 52.984 52.037 -0.136 0.000 0.643 79 A CB -0.422 18.492 19.000 -0.142 0.000 0.806 79 A HN 0.223 nan 8.150 nan 0.000 0.451 80 L N -1.586 119.613 121.223 -0.041 0.000 2.693 80 L HA 0.103 4.442 4.340 -0.002 0.000 0.235 80 L C 2.258 179.119 176.870 -0.014 0.000 1.127 80 L CA 0.222 55.046 54.840 -0.026 0.000 0.914 80 L CB 0.019 42.051 42.059 -0.044 0.000 1.193 80 L HN 0.302 nan 8.230 nan 0.000 0.502 81 S N 0.977 116.667 115.700 -0.017 0.000 2.390 81 S HA -0.357 4.112 4.470 -0.002 0.000 0.234 81 S C 2.229 176.839 174.600 0.017 0.000 1.063 81 S CA 2.093 60.290 58.200 -0.005 0.000 1.108 81 S CB -0.050 63.146 63.200 -0.006 0.000 0.975 81 S HN 0.573 nan 8.310 nan 0.000 0.442 82 A N 0.528 123.362 122.820 0.023 0.000 1.883 82 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 82 A C 2.103 179.728 177.584 0.067 0.000 1.186 82 A CA 1.741 53.803 52.037 0.041 0.000 0.624 82 A CB -0.788 18.235 19.000 0.038 0.000 0.822 82 A HN 0.480 nan 8.150 nan 0.000 0.444 83 L N -0.568 120.705 121.223 0.084 0.000 2.109 83 L HA -0.033 4.306 4.340 -0.002 0.000 0.207 83 L C 2.701 179.691 176.870 0.201 0.000 1.086 83 L CA 2.098 57.039 54.840 0.168 0.000 0.760 83 L CB -0.726 41.419 42.059 0.142 0.000 0.910 83 L HN 0.377 nan 8.230 nan 0.000 0.437 84 S N -0.910 114.839 115.700 0.082 0.000 2.368 84 S HA -0.190 4.279 4.470 -0.002 0.000 0.225 84 S C 1.694 176.301 174.600 0.011 0.000 1.030 84 S CA 1.518 59.741 58.200 0.038 0.000 0.999 84 S CB -0.228 62.966 63.200 -0.011 0.000 0.844 84 S HN 0.505 nan 8.310 nan 0.000 0.459 85 D N 0.853 121.251 120.400 -0.004 0.000 2.097 85 D HA -0.076 4.563 4.640 -0.002 0.000 0.197 85 D C 1.975 178.232 176.300 -0.071 0.000 0.984 85 D CA 0.925 54.892 54.000 -0.054 0.000 0.826 85 D CB -0.507 40.344 40.800 0.085 0.000 0.973 85 D HN 0.337 nan 8.370 nan 0.000 0.460 86 L N 0.646 121.881 121.223 0.020 0.000 2.012 86 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 86 L C 2.108 178.921 176.870 -0.094 0.000 1.073 86 L CA 1.948 56.778 54.840 -0.017 0.000 0.748 86 L CB -0.528 41.529 42.059 -0.004 0.000 0.891 86 L HN 0.039 nan 8.230 nan 0.000 0.431 87 H N -0.901 118.162 119.070 -0.010 0.000 2.357 87 H HA 0.046 4.602 4.556 -0.001 0.000 0.301 87 H C 2.155 177.364 175.328 -0.197 0.000 1.082 87 H CA 1.449 57.524 56.048 0.045 0.000 1.342 87 H CB -0.283 29.634 29.762 0.257 0.000 1.389 87 H HN 0.510 nan 8.280 nan 0.000 0.511 88 A N -0.065 122.578 122.820 -0.295 0.000 1.897 88 A HA -0.149 4.170 4.320 -0.002 0.000 0.215 88 A C 1.551 178.762 177.584 -0.622 0.000 1.181 88 A CA 1.694 53.255 52.037 -0.794 0.000 0.620 88 A CB -0.415 18.142 19.000 -0.738 0.000 0.821 88 A HN 0.571 nan 8.150 nan 0.000 0.443 89 H N -2.241 116.722 119.070 -0.180 0.000 2.557 89 H HA 0.187 4.742 4.556 -0.002 0.000 0.281 89 H C 2.010 177.271 175.328 -0.112 0.000 0.990 89 H CA 0.993 56.963 56.048 -0.129 0.000 1.278 89 H CB 0.451 30.168 29.762 -0.075 0.000 1.451 89 H HN 0.425 nan 8.280 nan 0.000 0.516 90 K N 0.935 121.325 120.400 -0.017 0.000 2.309 90 K HA 0.086 4.405 4.320 -0.002 0.000 0.210 90 K C 1.721 178.274 176.600 -0.079 0.000 1.114 90 K CA 0.187 56.449 56.287 -0.042 0.000 0.912 90 K CB 0.297 32.775 32.500 -0.037 0.000 1.198 90 K HN 0.103 nan 8.250 nan 0.000 0.471 91 L N 1.032 122.183 121.223 -0.119 0.000 2.056 91 L HA 0.016 4.355 4.340 -0.002 0.000 0.207 91 L C 0.676 177.526 176.870 -0.034 0.000 1.078 91 L CA 0.866 55.638 54.840 -0.113 0.000 0.749 91 L CB -0.453 41.467 42.059 -0.231 0.000 0.901 91 L HN 0.277 nan 8.230 nan 0.000 0.433 92 R N -0.195 120.260 120.500 -0.075 0.000 3.251 92 R HA -0.141 4.198 4.340 -0.002 0.000 0.249 92 R C -0.673 175.721 176.300 0.158 0.000 0.949 92 R CA -0.170 55.886 56.100 -0.073 0.000 0.645 92 R CB -1.837 28.424 30.300 -0.066 0.000 1.065 92 R HN 0.089 nan 8.270 nan 0.000 0.452 93 V N 0.983 121.028 119.914 0.217 0.000 2.572 93 V HA -0.006 4.113 4.120 -0.002 0.000 0.291 93 V C 1.187 177.482 176.094 0.335 0.000 1.039 93 V CA -0.118 62.190 62.300 0.014 0.000 1.055 93 V CB 1.169 32.828 31.823 -0.274 0.000 0.969 93 V HN 0.244 nan 8.190 nan 0.000 0.482 94 D N 6.160 126.698 120.400 0.229 0.000 2.455 94 D HA 0.060 4.699 4.640 -0.002 0.000 0.241 94 D C -1.551 174.875 176.300 0.209 0.000 1.138 94 D CA -1.284 52.876 54.000 0.266 0.000 0.877 94 D CB 1.945 42.891 40.800 0.244 0.000 1.187 94 D HN 0.243 nan 8.370 nan 0.000 0.451 95 P HA -0.208 nan 4.420 nan 0.000 0.216 95 P C 1.519 178.909 177.300 0.149 0.000 1.154 95 P CA 1.339 64.473 63.100 0.056 0.000 0.865 95 P CB 0.021 31.638 31.700 -0.138 0.000 0.789 96 V N -2.660 117.298 119.914 0.073 0.000 2.867 96 V HA -0.232 3.887 4.120 -0.002 0.000 0.260 96 V C 1.451 177.545 176.094 0.000 0.000 1.099 96 V CA 2.110 64.427 62.300 0.029 0.000 1.122 96 V CB -1.876 29.951 31.823 0.007 0.000 0.708 96 V HN 0.043 nan 8.190 nan 0.000 0.490 97 N N 0.292 118.986 118.700 -0.011 0.000 2.396 97 N HA 0.065 4.804 4.740 -0.002 0.000 0.180 97 N C 1.333 176.691 175.510 -0.254 0.000 1.028 97 N CA 1.428 54.381 53.050 -0.162 0.000 0.893 97 N CB -0.453 37.892 38.487 -0.237 0.000 0.967 97 N HN 0.576 nan 8.380 nan 0.000 0.440 98 F N 1.471 121.345 119.950 -0.127 0.000 2.102 98 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 98 F C 2.284 178.020 175.800 -0.107 0.000 1.105 98 F CA 1.090 59.014 58.000 -0.126 0.000 1.239 98 F CB -0.276 38.624 39.000 -0.166 0.000 0.991 98 F HN 0.044 nan 8.300 nan 0.000 0.474 99 K N 0.904 121.337 120.400 0.054 0.000 2.211 99 K HA -0.148 4.171 4.320 -0.002 0.000 0.204 99 K C 1.575 178.135 176.600 -0.068 0.000 1.047 99 K CA 1.732 58.015 56.287 -0.007 0.000 0.935 99 K CB -0.733 31.751 32.500 -0.026 0.000 0.728 99 K HN 0.330 nan 8.250 nan 0.000 0.452 100 L N -0.000 121.116 121.223 -0.179 0.000 2.095 100 L HA -0.026 4.314 4.340 -0.002 0.000 0.204 100 L C 2.423 179.243 176.870 -0.083 0.000 1.080 100 L CA 0.391 55.031 54.840 -0.333 0.000 0.759 100 L CB -0.504 41.200 42.059 -0.591 0.000 0.914 100 L HN 0.187 nan 8.230 nan 0.000 0.439 101 L N -0.555 120.623 121.223 -0.076 0.000 2.072 101 L HA -0.097 4.242 4.340 -0.002 0.000 0.205 101 L C 2.602 179.488 176.870 0.028 0.000 1.079 101 L CA 1.573 56.392 54.840 -0.035 0.000 0.752 101 L CB -0.477 41.525 42.059 -0.095 0.000 0.906 101 L HN 0.051 nan 8.230 nan 0.000 0.436 102 S N -0.904 114.822 115.700 0.043 0.000 2.369 102 S HA -0.358 4.111 4.470 -0.002 0.000 0.225 102 S C 1.962 176.632 174.600 0.118 0.000 1.043 102 S CA 1.826 60.075 58.200 0.081 0.000 1.074 102 S CB -0.726 62.523 63.200 0.081 0.000 0.962 102 S HN 0.802 nan 8.310 nan 0.000 0.433 103 H N 0.435 119.536 119.070 0.052 0.000 2.319 103 H HA -0.122 4.433 4.556 -0.002 0.000 0.297 103 H C 2.086 177.473 175.328 0.098 0.000 1.097 103 H CA 2.070 58.172 56.048 0.091 0.000 1.285 103 H CB -0.707 29.118 29.762 0.106 0.000 1.368 103 H HN 0.420 nan 8.280 nan 0.000 0.495 104 C N 0.064 119.374 119.300 0.015 0.000 2.432 104 C HA -0.003 4.456 4.460 -0.002 0.000 0.282 104 C C 2.693 177.633 174.990 -0.085 0.000 1.388 104 C CA 0.238 59.213 59.018 -0.073 0.000 1.777 104 C CB -1.089 26.684 27.740 0.053 0.000 1.882 104 C HN 0.538 nan 8.230 nan 0.000 0.520 105 L N 0.423 121.635 121.223 -0.019 0.000 2.109 105 L HA 0.012 4.351 4.340 -0.002 0.000 0.207 105 L C 2.337 179.204 176.870 -0.005 0.000 1.086 105 L CA 1.570 56.430 54.840 0.033 0.000 0.760 105 L CB -1.028 41.092 42.059 0.103 0.000 0.910 105 L HN 0.313 nan 8.230 nan 0.000 0.437 106 L N -1.943 119.260 121.223 -0.034 0.000 2.046 106 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 106 L C 2.447 179.120 176.870 -0.328 0.000 1.077 106 L CA 0.860 55.650 54.840 -0.085 0.000 0.747 106 L CB -0.477 41.595 42.059 0.022 0.000 0.896 106 L HN 0.067 nan 8.230 nan 0.000 0.432 107 V N -0.280 119.430 119.914 -0.340 0.000 2.255 107 V HA -0.319 3.800 4.120 -0.002 0.000 0.247 107 V C 2.574 178.474 176.094 -0.323 0.000 1.051 107 V CA 2.480 64.566 62.300 -0.357 0.000 1.018 107 V CB -0.800 30.824 31.823 -0.332 0.000 0.641 107 V HN 0.504 nan 8.190 nan 0.000 0.445 108 T N 0.431 114.846 114.554 -0.232 0.000 2.720 108 T HA -0.159 4.190 4.350 -0.002 0.000 0.268 108 T C 1.881 176.435 174.700 -0.243 0.000 1.037 108 T CA 1.649 63.641 62.100 -0.179 0.000 1.144 108 T CB -0.330 68.474 68.868 -0.107 0.000 0.864 108 T HN 0.291 nan 8.240 nan 0.000 0.444 109 L N 0.769 121.825 121.223 -0.278 0.000 2.017 109 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 109 L C 3.134 179.711 176.870 -0.489 0.000 1.073 109 L CA 1.272 55.940 54.840 -0.286 0.000 0.745 109 L CB -0.813 41.186 42.059 -0.099 0.000 0.894 109 L HN 0.252 nan 8.230 nan 0.000 0.432 110 A N 0.240 122.515 122.820 -0.909 0.000 1.892 110 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 110 A C 2.467 179.755 177.584 -0.493 0.000 1.188 110 A CA 2.058 53.453 52.037 -1.070 0.000 0.631 110 A CB -0.802 17.475 19.000 -1.204 0.000 0.822 110 A HN 0.433 nan 8.150 nan 0.000 0.447 111 A N -2.287 120.277 122.820 -0.427 0.000 2.067 111 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 111 A C 1.914 179.201 177.584 -0.494 0.000 1.158 111 A CA 1.439 53.233 52.037 -0.405 0.000 0.661 111 A CB -0.596 18.147 19.000 -0.427 0.000 0.801 111 A HN 0.716 nan 8.150 nan 0.000 0.452 112 H N -1.798 117.044 119.070 -0.380 0.000 2.855 112 H HA 0.312 4.867 4.556 -0.002 0.000 0.259 112 H C -0.020 175.183 175.328 -0.209 0.000 0.972 112 H CA 0.255 56.087 56.048 -0.359 0.000 1.213 112 H CB 0.475 29.811 29.762 -0.710 0.000 1.451 112 H HN 0.302 nan 8.280 nan 0.000 0.484 113 L N 3.346 124.529 121.223 -0.066 0.000 2.825 113 L HA 0.194 4.533 4.340 -0.002 0.000 0.236 113 L C -1.606 175.287 176.870 0.039 0.000 1.301 113 L CA -1.285 53.560 54.840 0.008 0.000 0.977 113 L CB 1.071 43.167 42.059 0.063 0.000 1.300 113 L HN -0.040 nan 8.230 nan 0.000 0.486 114 P HA -0.248 nan 4.420 nan 0.000 0.216 114 P C 1.457 178.798 177.300 0.068 0.000 1.153 114 P CA 1.692 64.809 63.100 0.029 0.000 0.858 114 P CB 0.502 32.195 31.700 -0.011 0.000 0.789 115 A N 0.943 123.792 122.820 0.048 0.000 1.898 115 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 115 A C 2.122 179.743 177.584 0.063 0.000 1.181 115 A CA 1.533 53.598 52.037 0.045 0.000 0.620 115 A CB -0.848 18.168 19.000 0.027 0.000 0.819 115 A HN 0.238 nan 8.150 nan 0.000 0.442 116 E N -1.100 119.150 120.200 0.084 0.000 2.318 116 E HA -0.024 4.325 4.350 -0.002 0.000 0.193 116 E C 0.227 176.906 176.600 0.131 0.000 0.998 116 E CA -0.005 56.450 56.400 0.092 0.000 0.859 116 E CB -0.445 29.306 29.700 0.086 0.000 0.812 116 E HN 0.513 nan 8.360 nan 0.000 0.492 117 F N 4.405 124.360 119.950 0.008 0.000 2.651 117 F HA 0.036 4.562 4.527 -0.001 0.000 0.369 117 F C 0.534 176.357 175.800 0.038 0.000 1.187 117 F CA -0.203 57.805 58.000 0.014 0.000 1.335 117 F CB -0.477 38.509 39.000 -0.024 0.000 1.707 117 F HN -0.194 nan 8.300 nan 0.000 0.637 118 T N 0.406 114.889 114.554 -0.118 0.000 2.874 118 T HA 0.291 4.640 4.350 -0.002 0.000 0.281 118 T C -1.535 173.046 174.700 -0.198 0.000 0.994 118 T CA -1.780 60.259 62.100 -0.102 0.000 1.015 118 T CB 1.449 70.288 68.868 -0.048 0.000 1.028 118 T HN 0.051 nan 8.240 nan 0.000 0.523 119 P HA -0.130 nan 4.420 nan 0.000 0.216 119 P C 1.647 178.868 177.300 -0.132 0.000 1.154 119 P CA 1.862 64.897 63.100 -0.108 0.000 0.865 119 P CB -0.293 31.369 31.700 -0.064 0.000 0.789 120 A N -1.018 121.743 122.820 -0.099 0.000 1.898 120 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 120 A C 2.314 179.848 177.584 -0.084 0.000 1.181 120 A CA 1.700 53.690 52.037 -0.078 0.000 0.620 120 A CB -1.583 17.387 19.000 -0.051 0.000 0.819 120 A HN 0.031 nan 8.150 nan 0.000 0.442 121 V N -0.454 119.392 119.914 -0.114 0.000 2.358 121 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 121 V C 2.401 178.402 176.094 -0.154 0.000 1.047 121 V CA 2.197 64.430 62.300 -0.110 0.000 1.035 121 V CB -1.091 30.675 31.823 -0.094 0.000 0.658 121 V HN 0.857 nan 8.190 nan 0.000 0.452 122 H N 0.371 119.129 119.070 -0.520 0.000 2.319 122 H HA -0.215 4.341 4.556 -0.001 0.000 0.299 122 H C 2.262 177.494 175.328 -0.159 0.000 1.092 122 H CA 1.599 57.290 56.048 -0.595 0.000 1.302 122 H CB 0.066 29.378 29.762 -0.750 0.000 1.373 122 H HN 0.410 nan 8.280 nan 0.000 0.497 123 A N 0.141 122.933 122.820 -0.047 0.000 1.877 123 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 123 A C 2.616 180.220 177.584 0.034 0.000 1.186 123 A CA 1.867 53.876 52.037 -0.047 0.000 0.620 123 A CB -0.847 18.102 19.000 -0.086 0.000 0.822 123 A HN 0.509 nan 8.150 nan 0.000 0.443 124 S N -0.235 115.483 115.700 0.029 0.000 2.356 124 S HA -0.064 4.405 4.470 -0.002 0.000 0.223 124 S C 1.842 176.519 174.600 0.128 0.000 1.032 124 S CA 1.328 59.562 58.200 0.056 0.000 1.005 124 S CB -0.436 62.776 63.200 0.019 0.000 0.867 124 S HN 0.488 nan 8.310 nan 0.000 0.449 125 L N 1.008 122.323 121.223 0.154 0.000 2.083 125 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 125 L C 2.348 179.398 176.870 0.299 0.000 1.083 125 L CA 1.434 56.428 54.840 0.257 0.000 0.752 125 L CB -0.500 41.730 42.059 0.285 0.000 0.899 125 L HN 0.299 nan 8.230 nan 0.000 0.433 126 D N 0.080 120.630 120.400 0.251 0.000 2.097 126 D HA -0.173 4.466 4.640 -0.002 0.000 0.197 126 D C 2.154 178.543 176.300 0.149 0.000 0.984 126 D CA 1.283 55.412 54.000 0.215 0.000 0.826 126 D CB 0.187 41.120 40.800 0.223 0.000 0.973 126 D HN 0.072 nan 8.370 nan 0.000 0.460 127 K N -0.749 119.729 120.400 0.130 0.000 2.103 127 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 127 K C 2.036 178.711 176.600 0.124 0.000 1.048 127 K CA 0.932 57.276 56.287 0.096 0.000 0.930 127 K CB -0.315 32.232 32.500 0.077 0.000 0.716 127 K HN 0.194 nan 8.250 nan 0.000 0.444 128 F N 1.761 121.723 119.950 0.020 0.000 2.075 128 F HA -0.140 4.386 4.527 -0.003 0.000 0.297 128 F C 1.726 177.521 175.800 -0.008 0.000 1.113 128 F CA 1.329 59.329 58.000 -0.000 0.000 1.218 128 F CB -0.317 38.685 39.000 0.003 0.000 0.984 128 F HN -0.138 nan 8.300 nan 0.000 0.472 129 L N 0.052 121.247 121.223 -0.048 0.000 2.131 129 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 129 L C 2.729 179.512 176.870 -0.146 0.000 1.092 129 L CA 1.054 55.800 54.840 -0.157 0.000 0.759 129 L CB -1.138 40.941 42.059 0.033 0.000 0.903 129 L HN 0.294 nan 8.230 nan 0.000 0.435 130 A N -0.927 121.848 122.820 -0.075 0.000 1.930 130 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 130 A C 2.518 180.020 177.584 -0.137 0.000 1.175 130 A CA 1.886 53.877 52.037 -0.077 0.000 0.627 130 A CB -0.438 18.543 19.000 -0.032 0.000 0.815 130 A HN 0.341 nan 8.150 nan 0.000 0.443 131 S N -0.484 115.119 115.700 -0.162 0.000 2.355 131 S HA -0.106 4.363 4.470 -0.002 0.000 0.222 131 S C 1.924 176.372 174.600 -0.253 0.000 1.031 131 S CA 1.319 59.413 58.200 -0.176 0.000 0.993 131 S CB -0.412 62.707 63.200 -0.135 0.000 0.859 131 S HN 0.328 nan 8.310 nan 0.000 0.453 132 V N 1.738 121.425 119.914 -0.378 0.000 2.287 132 V HA -0.185 3.934 4.120 -0.002 0.000 0.248 132 V C 2.441 178.362 176.094 -0.289 0.000 1.053 132 V CA 1.971 64.047 62.300 -0.373 0.000 1.027 132 V CB -0.902 30.614 31.823 -0.512 0.000 0.646 132 V HN 0.422 nan 8.190 nan 0.000 0.447 133 S N -0.428 115.115 115.700 -0.261 0.000 2.368 133 S HA -0.207 4.262 4.470 -0.002 0.000 0.225 133 S C 2.066 176.402 174.600 -0.439 0.000 1.030 133 S CA 1.973 59.984 58.200 -0.316 0.000 0.999 133 S CB -0.441 62.665 63.200 -0.157 0.000 0.844 133 S HN 0.702 nan 8.310 nan 0.000 0.459 134 T N 1.908 116.279 114.554 -0.305 0.000 2.788 134 T HA -0.039 4.310 4.350 -0.002 0.000 0.268 134 T C 1.908 176.449 174.700 -0.265 0.000 1.044 134 T CA 1.048 62.985 62.100 -0.271 0.000 1.139 134 T CB -0.347 68.413 68.868 -0.179 0.000 0.867 134 T HN 0.173 nan 8.240 nan 0.000 0.454 135 V N 1.516 121.285 119.914 -0.241 0.000 2.270 135 V HA -0.062 4.057 4.120 -0.002 0.000 0.245 135 V C 2.418 178.381 176.094 -0.217 0.000 1.043 135 V CA 1.402 63.587 62.300 -0.191 0.000 1.014 135 V CB -0.602 31.127 31.823 -0.157 0.000 0.645 135 V HN 0.448 nan 8.190 nan 0.000 0.447 136 L N -0.429 120.611 121.223 -0.305 0.000 2.353 136 L HA -0.121 4.218 4.340 -0.002 0.000 0.220 136 L C 2.046 178.698 176.870 -0.365 0.000 1.133 136 L CA 1.379 56.022 54.840 -0.328 0.000 0.798 136 L CB -0.524 41.278 42.059 -0.429 0.000 0.922 136 L HN 0.327 nan 8.230 nan 0.000 0.445 137 T N -2.001 112.247 114.554 -0.509 0.000 3.044 137 T HA 0.025 4.374 4.350 -0.002 0.000 0.260 137 T C 1.780 176.302 174.700 -0.296 0.000 1.019 137 T CA 0.644 62.353 62.100 -0.651 0.000 0.921 137 T CB 0.258 68.554 68.868 -0.952 0.000 1.053 137 T HN 0.432 nan 8.240 nan 0.000 0.533 138 S N 1.512 117.112 115.700 -0.168 0.000 2.423 138 S HA -0.005 4.464 4.470 -0.002 0.000 0.231 138 S C 1.493 176.091 174.600 -0.004 0.000 1.014 138 S CA 0.762 58.909 58.200 -0.089 0.000 0.965 138 S CB -0.257 62.894 63.200 -0.082 0.000 0.785 138 S HN 0.389 nan 8.310 nan 0.000 0.495 139 K N -0.210 120.219 120.400 0.047 0.000 2.437 139 K HA 0.311 4.630 4.320 -0.002 0.000 0.205 139 K C 0.485 177.136 176.600 0.085 0.000 1.026 139 K CA -0.220 56.095 56.287 0.047 0.000 1.153 139 K CB -0.060 32.424 32.500 -0.026 0.000 0.863 139 K HN 0.419 nan 8.250 nan 0.000 0.502 140 Y N 1.791 122.040 120.300 -0.085 0.000 2.274 140 Y HA -0.201 4.348 4.550 -0.001 0.000 0.290 140 Y C 1.106 177.007 175.900 0.001 0.000 1.145 140 Y CA 0.661 58.730 58.100 -0.051 0.000 1.203 140 Y CB 0.328 38.754 38.460 -0.056 0.000 0.984 140 Y HN 0.135 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.585 120.500 0.142 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.154 56.100 0.090 0.000 0.921 141 R CB 0.000 30.350 30.300 0.083 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535