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 1dke_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 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 L N 3.467 124.706 121.223 0.027 0.000 2.410 2 L HA 0.538 4.877 4.340 -0.002 0.000 0.273 2 L C 1.144 178.028 176.870 0.022 0.000 1.144 2 L CA 0.466 55.330 54.840 0.039 0.000 0.863 2 L CB 1.282 43.381 42.059 0.067 0.000 1.140 2 L HN 1.068 nan 8.230 nan 0.000 0.463 3 S N 3.197 118.906 115.700 0.015 0.000 2.645 3 S HA 0.357 4.825 4.470 -0.002 0.000 0.266 3 S C -1.874 172.728 174.600 0.003 0.000 1.258 3 S CA -1.246 56.958 58.200 0.006 0.000 0.990 3 S CB 1.202 64.403 63.200 0.001 0.000 0.967 3 S HN 0.373 nan 8.310 nan 0.000 0.556 4 P HA -0.044 nan 4.420 nan 0.000 0.216 4 P C 1.513 178.809 177.300 -0.007 0.000 1.150 4 P CA 1.955 65.053 63.100 -0.004 0.000 0.837 4 P CB -0.257 31.441 31.700 -0.004 0.000 0.786 5 A N -0.388 122.428 122.820 -0.007 0.000 1.930 5 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 5 A C 1.973 179.550 177.584 -0.013 0.000 1.175 5 A CA 1.813 53.843 52.037 -0.011 0.000 0.627 5 A CB -1.293 17.700 19.000 -0.011 0.000 0.815 5 A HN 0.085 nan 8.150 nan 0.000 0.443 6 D N 0.329 120.725 120.400 -0.007 0.000 2.087 6 D HA -0.166 4.472 4.640 -0.002 0.000 0.192 6 D C 1.927 178.212 176.300 -0.024 0.000 0.993 6 D CA 1.710 55.708 54.000 -0.003 0.000 0.828 6 D CB -0.356 40.457 40.800 0.021 0.000 0.968 6 D HN 0.534 nan 8.370 nan 0.000 0.448 7 K N 0.181 120.569 120.400 -0.021 0.000 2.020 7 K HA -0.119 4.199 4.320 -0.002 0.000 0.212 7 K C 2.268 178.835 176.600 -0.055 0.000 1.050 7 K CA 1.542 57.804 56.287 -0.043 0.000 0.929 7 K CB -0.509 31.977 32.500 -0.023 0.000 0.714 7 K HN 0.051 nan 8.250 nan 0.000 0.443 8 T N 1.573 116.106 114.554 -0.034 0.000 2.684 8 T HA -0.111 4.238 4.350 -0.002 0.000 0.267 8 T C 1.640 176.322 174.700 -0.030 0.000 1.036 8 T CA 1.575 63.658 62.100 -0.028 0.000 1.148 8 T CB -0.303 68.555 68.868 -0.018 0.000 0.863 8 T HN 0.213 nan 8.240 nan 0.000 0.436 9 N N 0.801 119.482 118.700 -0.031 0.000 2.188 9 N HA -0.033 4.706 4.740 -0.002 0.000 0.184 9 N C 1.972 177.460 175.510 -0.036 0.000 1.018 9 N CA 0.604 53.638 53.050 -0.026 0.000 0.858 9 N CB -0.762 37.709 38.487 -0.026 0.000 0.989 9 N HN 0.190 nan 8.380 nan 0.000 0.426 10 V N 2.514 122.374 119.914 -0.089 0.000 2.343 10 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 10 V C 2.167 178.201 176.094 -0.099 0.000 1.051 10 V CA 1.527 63.726 62.300 -0.169 0.000 1.036 10 V CB -0.351 31.196 31.823 -0.460 0.000 0.654 10 V HN 0.405 nan 8.190 nan 0.000 0.451 11 K N 0.799 121.148 120.400 -0.085 0.000 2.057 11 K HA -0.093 4.226 4.320 -0.002 0.000 0.206 11 K C 2.303 178.925 176.600 0.037 0.000 1.050 11 K CA 1.532 57.809 56.287 -0.017 0.000 0.935 11 K CB -0.553 31.929 32.500 -0.030 0.000 0.715 11 K HN 0.438 nan 8.250 nan 0.000 0.439 12 A N 2.306 125.137 122.820 0.017 0.000 1.865 12 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 12 A C 2.576 180.193 177.584 0.056 0.000 1.191 12 A CA 2.093 54.147 52.037 0.028 0.000 0.623 12 A CB -0.866 18.143 19.000 0.015 0.000 0.826 12 A HN 0.362 nan 8.150 nan 0.000 0.444 13 A N -1.576 121.290 122.820 0.077 0.000 1.865 13 A HA -0.218 4.100 4.320 -0.002 0.000 0.217 13 A C 2.177 179.855 177.584 0.157 0.000 1.191 13 A CA 1.458 53.569 52.037 0.124 0.000 0.623 13 A CB -1.066 18.030 19.000 0.161 0.000 0.826 13 A HN 0.829 nan 8.150 nan 0.000 0.444 14 W N 0.685 121.974 121.300 -0.019 0.000 2.350 14 W HA -0.150 4.509 4.660 -0.001 0.000 0.289 14 W C 2.097 178.612 176.519 -0.006 0.000 1.215 14 W CA 1.532 58.870 57.345 -0.012 0.000 1.236 14 W CB -0.351 29.075 29.460 -0.057 0.000 1.130 14 W HN 0.406 nan 8.180 nan 0.000 0.541 15 G N 0.605 109.446 108.800 0.069 0.000 2.402 15 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.216 15 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.216 15 G C 1.433 176.301 174.900 -0.055 0.000 1.162 15 G CA 1.270 46.369 45.100 -0.003 0.000 0.777 15 G HN 0.081 nan 8.290 nan 0.000 0.539 16 K N 0.782 121.167 120.400 -0.026 0.000 2.063 16 K HA -0.014 4.304 4.320 -0.002 0.000 0.208 16 K C 2.457 179.019 176.600 -0.064 0.000 1.048 16 K CA 1.190 57.467 56.287 -0.018 0.000 0.928 16 K CB -0.937 31.578 32.500 0.025 0.000 0.713 16 K HN 0.169 nan 8.250 nan 0.000 0.442 17 V N 0.176 119.993 119.914 -0.162 0.000 2.332 17 V HA -0.153 3.966 4.120 -0.002 0.000 0.248 17 V C 1.860 177.726 176.094 -0.380 0.000 1.055 17 V CA 1.649 63.760 62.300 -0.316 0.000 1.038 17 V CB -1.382 30.017 31.823 -0.708 0.000 0.651 17 V HN 0.706 nan 8.190 nan 0.000 0.450 18 G N 0.320 108.900 108.800 -0.367 0.000 2.698 18 G HA2 -0.418 3.541 3.960 -0.002 0.000 0.337 18 G HA3 -0.418 3.541 3.960 -0.002 0.000 0.337 18 G C 1.224 175.937 174.900 -0.312 0.000 1.286 18 G CA 1.070 46.006 45.100 -0.272 0.000 1.000 18 G HN 1.151 nan 8.290 nan 0.000 0.547 19 A N -1.277 121.373 122.820 -0.284 0.000 2.172 19 A HA 0.087 4.406 4.320 -0.002 0.000 0.216 19 A C 1.751 179.051 177.584 -0.474 0.000 1.154 19 A CA 1.905 53.741 52.037 -0.335 0.000 0.701 19 A CB -0.455 18.360 19.000 -0.308 0.000 0.789 19 A HN 0.699 nan 8.150 nan 0.000 0.465 20 H N -0.731 118.048 119.070 -0.485 0.000 2.533 20 H HA 0.287 4.842 4.556 -0.002 0.000 0.271 20 H C 2.178 176.999 175.328 -0.844 0.000 1.000 20 H CA 0.522 56.144 56.048 -0.709 0.000 1.149 20 H CB -0.113 28.987 29.762 -1.103 0.000 1.375 20 H HN 0.566 nan 8.280 nan 0.000 0.582 21 A N 0.895 123.394 122.820 -0.535 0.000 1.884 21 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 21 A C 2.780 180.263 177.584 -0.169 0.000 1.197 21 A CA 1.895 53.680 52.037 -0.420 0.000 0.637 21 A CB -1.185 17.638 19.000 -0.296 0.000 0.827 21 A HN 0.471 nan 8.150 nan 0.000 0.450 22 G N -0.882 107.857 108.800 -0.102 0.000 2.440 22 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.218 22 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.218 22 G C 1.521 176.415 174.900 -0.010 0.000 1.154 22 G CA 1.157 46.243 45.100 -0.023 0.000 0.767 22 G HN 0.687 nan 8.290 nan 0.000 0.552 23 E N -0.313 119.852 120.200 -0.059 0.000 2.072 23 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 23 E C 2.086 178.763 176.600 0.128 0.000 0.985 23 E CA 0.699 57.110 56.400 0.020 0.000 0.801 23 E CB -0.282 29.428 29.700 0.017 0.000 0.750 23 E HN 0.738 nan 8.360 nan 0.000 0.452 24 Y N -0.392 119.859 120.300 -0.081 0.000 2.263 24 Y HA -0.056 4.492 4.550 -0.002 0.000 0.292 24 Y C 2.555 178.451 175.900 -0.006 0.000 1.130 24 Y CA 0.123 58.172 58.100 -0.086 0.000 1.179 24 Y CB -0.184 38.184 38.460 -0.154 0.000 0.998 24 Y HN 0.196 nan 8.280 nan 0.000 0.532 25 G N 0.281 109.180 108.800 0.166 0.000 2.418 25 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 25 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 25 G C 1.846 176.786 174.900 0.066 0.000 1.158 25 G CA 0.948 46.120 45.100 0.121 0.000 0.771 25 G HN 0.433 nan 8.290 nan 0.000 0.545 26 A N 0.747 123.607 122.820 0.066 0.000 1.902 26 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 26 A C 2.172 179.776 177.584 0.032 0.000 1.181 26 A CA 2.024 54.091 52.037 0.051 0.000 0.623 26 A CB -0.468 18.564 19.000 0.054 0.000 0.818 26 A HN 0.506 nan 8.150 nan 0.000 0.443 27 E N 0.001 120.238 120.200 0.061 0.000 2.072 27 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 27 E C 2.069 178.667 176.600 -0.003 0.000 0.985 27 E CA 1.024 57.453 56.400 0.049 0.000 0.801 27 E CB -0.284 29.467 29.700 0.085 0.000 0.750 27 E HN 0.501 nan 8.360 nan 0.000 0.452 28 A N 1.103 123.921 122.820 -0.003 0.000 1.933 28 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 28 A C 2.195 179.696 177.584 -0.138 0.000 1.175 28 A CA 1.128 53.138 52.037 -0.046 0.000 0.628 28 A CB -0.597 18.399 19.000 -0.005 0.000 0.814 28 A HN 0.325 nan 8.150 nan 0.000 0.444 29 L N -0.872 120.235 121.223 -0.193 0.000 2.027 29 L HA -0.193 4.146 4.340 -0.002 0.000 0.206 29 L C 2.702 179.215 176.870 -0.595 0.000 1.074 29 L CA 1.845 56.395 54.840 -0.484 0.000 0.745 29 L CB -0.447 41.390 42.059 -0.370 0.000 0.898 29 L HN 0.597 nan 8.230 nan 0.000 0.433 30 E N 0.484 120.568 120.200 -0.194 0.000 2.110 30 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 30 E C 2.322 178.889 176.600 -0.054 0.000 0.988 30 E CA 1.004 57.389 56.400 -0.026 0.000 0.804 30 E CB 0.102 29.856 29.700 0.089 0.000 0.745 30 E HN 0.385 nan 8.360 nan 0.000 0.458 31 R N 0.058 120.510 120.500 -0.080 0.000 2.105 31 R HA -0.144 4.195 4.340 -0.002 0.000 0.239 31 R C 2.516 178.765 176.300 -0.085 0.000 1.135 31 R CA 1.744 57.800 56.100 -0.073 0.000 0.967 31 R CB -0.330 29.925 30.300 -0.074 0.000 0.861 31 R HN 0.324 nan 8.270 nan 0.000 0.442 32 M N 0.167 119.689 119.600 -0.130 0.000 2.126 32 M HA -0.188 4.291 4.480 -0.002 0.000 0.259 32 M C 1.483 177.793 176.300 0.017 0.000 1.073 32 M CA 1.921 57.187 55.300 -0.058 0.000 1.103 32 M CB -0.128 32.345 32.600 -0.211 0.000 1.284 32 M HN 0.018 nan 8.290 nan 0.000 0.420 33 F N 0.438 120.406 119.950 0.029 0.000 2.250 33 F HA -0.167 4.359 4.527 -0.002 0.000 0.301 33 F C 2.015 177.815 175.800 -0.000 0.000 1.077 33 F CA 1.024 59.033 58.000 0.016 0.000 1.348 33 F CB -1.136 37.843 39.000 -0.035 0.000 1.040 33 F HN 0.198 nan 8.300 nan 0.000 0.509 34 L N -1.801 119.496 121.223 0.124 0.000 2.202 34 L HA -0.052 4.287 4.340 -0.002 0.000 0.205 34 L C 2.453 179.286 176.870 -0.062 0.000 1.083 34 L CA 0.678 55.542 54.840 0.040 0.000 0.790 34 L CB -0.629 41.436 42.059 0.010 0.000 0.942 34 L HN 0.001 nan 8.230 nan 0.000 0.452 35 S N -0.697 114.886 115.700 -0.195 0.000 2.387 35 S HA 0.054 4.523 4.470 -0.002 0.000 0.226 35 S C 0.501 174.724 174.600 -0.629 0.000 1.026 35 S CA 0.945 58.826 58.200 -0.533 0.000 0.972 35 S CB 0.069 62.723 63.200 -0.910 0.000 0.814 35 S HN 0.224 nan 8.310 nan 0.000 0.477 36 F N 0.703 120.695 119.950 0.071 0.000 2.660 36 F HA 0.350 4.877 4.527 -0.000 0.000 0.352 36 F C -2.165 173.699 175.800 0.105 0.000 1.257 36 F CA -1.915 56.130 58.000 0.074 0.000 1.200 36 F CB 1.591 40.631 39.000 0.068 0.000 1.473 36 F HN -0.000 nan 8.300 nan 0.000 0.561 37 P HA -0.196 nan 4.420 nan 0.000 0.220 37 P C 1.798 179.199 177.300 0.167 0.000 1.144 37 P CA 1.621 64.822 63.100 0.170 0.000 0.800 37 P CB -0.222 31.538 31.700 0.099 0.000 0.772 38 T N -3.177 111.480 114.554 0.171 0.000 2.881 38 T HA -0.179 4.170 4.350 -0.002 0.000 0.270 38 T C 1.748 176.563 174.700 0.192 0.000 1.068 38 T CA 2.021 64.202 62.100 0.135 0.000 1.131 38 T CB -1.836 67.104 68.868 0.121 0.000 0.871 38 T HN 0.272 nan 8.240 nan 0.000 0.479 39 T N 0.314 115.042 114.554 0.290 0.000 2.849 39 T HA -0.062 4.286 4.350 -0.002 0.000 0.270 39 T C 1.845 176.833 174.700 0.479 0.000 1.066 39 T CA 1.092 63.444 62.100 0.420 0.000 1.130 39 T CB -0.567 68.531 68.868 0.383 0.000 0.864 39 T HN 0.482 nan 8.240 nan 0.000 0.481 40 K N 1.190 121.770 120.400 0.301 0.000 2.280 40 K HA -0.071 4.248 4.320 -0.002 0.000 0.202 40 K C 2.632 179.266 176.600 0.057 0.000 1.047 40 K CA 1.554 57.901 56.287 0.100 0.000 0.942 40 K CB -0.496 31.966 32.500 -0.062 0.000 0.739 40 K HN 0.718 nan 8.250 nan 0.000 0.457 41 T N -1.694 112.851 114.554 -0.016 0.000 2.946 41 T HA -0.180 4.169 4.350 -0.002 0.000 0.271 41 T C 1.466 175.961 174.700 -0.342 0.000 1.104 41 T CA 1.007 62.981 62.100 -0.210 0.000 1.114 41 T CB -0.341 68.337 68.868 -0.317 0.000 0.867 41 T HN 0.220 nan 8.240 nan 0.000 0.513 42 Y N -0.152 120.150 120.300 0.004 0.000 2.511 42 Y HA 0.406 4.955 4.550 -0.003 0.000 0.279 42 Y C 0.514 176.102 175.900 -0.521 0.000 1.157 42 Y CA -0.612 57.355 58.100 -0.222 0.000 1.300 42 Y CB 0.104 38.393 38.460 -0.284 0.000 1.052 42 Y HN 0.245 nan 8.280 nan 0.000 0.529 43 F N 0.467 120.335 119.950 -0.137 0.000 2.679 43 F HA 0.340 4.866 4.527 -0.002 0.000 0.354 43 F C -1.725 173.989 175.800 -0.143 0.000 1.423 43 F CA -2.445 55.388 58.000 -0.278 0.000 1.141 43 F CB 0.541 39.146 39.000 -0.659 0.000 1.168 43 F HN -0.113 nan 8.300 nan 0.000 0.530 44 P HA -0.166 nan 4.420 nan 0.000 0.220 44 P C 0.621 177.662 177.300 -0.432 0.000 1.148 44 P CA 1.643 64.578 63.100 -0.274 0.000 0.803 44 P CB 0.228 31.693 31.700 -0.391 0.000 0.782 45 H N -2.073 117.088 119.070 0.152 0.000 2.469 45 H HA 0.316 4.871 4.556 -0.002 0.000 0.286 45 H C -0.096 175.328 175.328 0.159 0.000 1.106 45 H CA -0.517 55.601 56.048 0.117 0.000 1.055 45 H CB -0.443 29.355 29.762 0.061 0.000 1.618 45 H HN 0.152 nan 8.280 nan 0.000 0.559 46 F N 1.124 121.102 119.950 0.047 0.000 2.432 46 F HA 0.147 4.674 4.527 -0.001 0.000 0.329 46 F C 0.728 176.523 175.800 -0.009 0.000 1.076 46 F CA -0.928 57.098 58.000 0.044 0.000 1.018 46 F CB 1.423 40.460 39.000 0.061 0.000 1.201 46 F HN -0.024 nan 8.300 nan 0.000 0.489 47 D N 3.916 124.366 120.400 0.084 0.000 2.339 47 D HA 0.161 4.800 4.640 -0.002 0.000 0.241 47 D C 0.008 176.368 176.300 0.100 0.000 1.183 47 D CA 0.174 54.208 54.000 0.057 0.000 0.859 47 D CB 0.722 41.528 40.800 0.010 0.000 1.067 47 D HN 0.480 nan 8.370 nan 0.000 0.484 48 L N 3.025 124.276 121.223 0.048 0.000 2.872 48 L HA 0.101 4.440 4.340 -0.002 0.000 0.245 48 L C 0.891 177.793 176.870 0.054 0.000 1.211 48 L CA -0.305 54.541 54.840 0.010 0.000 1.013 48 L CB -0.241 41.706 42.059 -0.185 0.000 1.326 48 L HN 0.295 nan 8.230 nan 0.000 0.525 49 S N -2.052 113.686 115.700 0.063 0.000 2.596 49 S HA 0.045 4.514 4.470 -0.002 0.000 0.260 49 S C 0.052 174.722 174.600 0.117 0.000 1.336 49 S CA -0.443 57.809 58.200 0.087 0.000 0.993 49 S CB 0.628 63.870 63.200 0.070 0.000 0.923 49 S HN 0.340 nan 8.310 nan 0.000 0.567 50 H N 0.166 119.268 119.070 0.054 0.000 3.004 50 H HA 0.397 4.951 4.556 -0.002 0.000 0.316 50 H C 1.540 176.902 175.328 0.056 0.000 1.014 50 H CA 1.465 57.547 56.048 0.058 0.000 1.454 50 H CB -0.310 29.477 29.762 0.041 0.000 1.472 50 H HN 1.135 nan 8.280 nan 0.000 0.571 51 G N 3.190 111.728 108.800 -0.436 0.000 2.176 51 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.253 51 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.253 51 G C 0.485 175.349 174.900 -0.060 0.000 0.979 51 G CA 0.462 45.426 45.100 -0.226 0.000 0.641 51 G HN 1.020 nan 8.290 nan 0.000 0.530 52 S N 0.141 115.831 115.700 -0.016 0.000 2.568 52 S HA 0.581 5.050 4.470 -0.002 0.000 0.282 52 S C 1.798 176.416 174.600 0.030 0.000 1.338 52 S CA 0.654 58.867 58.200 0.023 0.000 1.045 52 S CB 1.427 64.661 63.200 0.056 0.000 0.873 52 S HN 1.741 nan 8.310 nan 0.000 0.516 53 A N 3.220 126.052 122.820 0.020 0.000 2.066 53 A HA 0.004 4.323 4.320 -0.002 0.000 0.218 53 A C 2.140 179.746 177.584 0.037 0.000 1.157 53 A CA 1.185 53.235 52.037 0.022 0.000 0.670 53 A CB -0.529 18.473 19.000 0.004 0.000 0.804 53 A HN 0.947 nan 8.150 nan 0.000 0.453 54 Q N -0.766 119.051 119.800 0.027 0.000 2.163 54 Q HA 0.002 4.341 4.340 -0.002 0.000 0.198 54 Q C 1.934 178.113 176.000 0.299 0.000 0.954 54 Q CA 1.230 57.047 55.803 0.024 0.000 0.851 54 Q CB -0.178 28.345 28.738 -0.359 0.000 0.928 54 Q HN 0.430 nan 8.270 nan 0.000 0.459 55 V N 1.652 121.734 119.914 0.281 0.000 2.427 55 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 55 V C 2.270 178.494 176.094 0.217 0.000 1.051 55 V CA 1.875 64.356 62.300 0.302 0.000 1.048 55 V CB -0.494 31.479 31.823 0.249 0.000 0.666 55 V HN 0.324 nan 8.190 nan 0.000 0.456 56 K N 0.598 121.081 120.400 0.138 0.000 2.026 56 K HA -0.149 4.170 4.320 -0.002 0.000 0.208 56 K C 2.174 178.848 176.600 0.122 0.000 1.048 56 K CA 1.822 58.166 56.287 0.094 0.000 0.929 56 K CB -0.657 31.874 32.500 0.051 0.000 0.713 56 K HN 0.449 nan 8.250 nan 0.000 0.439 57 G N -0.308 108.581 108.800 0.147 0.000 2.422 57 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.218 57 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.218 57 G C 1.353 176.391 174.900 0.230 0.000 1.146 57 G CA 1.246 46.441 45.100 0.157 0.000 0.769 57 G HN 0.465 nan 8.290 nan 0.000 0.547 58 H N 0.563 119.757 119.070 0.206 0.000 2.436 58 H HA 0.095 4.649 4.556 -0.002 0.000 0.294 58 H C 2.653 178.075 175.328 0.157 0.000 1.048 58 H CA 1.425 57.611 56.048 0.229 0.000 1.353 58 H CB -0.421 29.540 29.762 0.332 0.000 1.414 58 H HN 0.222 nan 8.280 nan 0.000 0.536 59 G N 0.588 109.469 108.800 0.135 0.000 2.446 59 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.217 59 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.217 59 G C 1.626 176.546 174.900 0.033 0.000 1.168 59 G CA 0.879 46.009 45.100 0.050 0.000 0.771 59 G HN 0.378 nan 8.290 nan 0.000 0.551 60 K N 0.482 120.914 120.400 0.053 0.000 2.032 60 K HA -0.098 4.221 4.320 -0.002 0.000 0.209 60 K C 2.606 179.235 176.600 0.048 0.000 1.048 60 K CA 1.448 57.765 56.287 0.050 0.000 0.927 60 K CB -0.150 32.381 32.500 0.052 0.000 0.712 60 K HN 0.236 nan 8.250 nan 0.000 0.441 61 K N 0.552 120.973 120.400 0.034 0.000 2.002 61 K HA -0.123 4.196 4.320 -0.002 0.000 0.209 61 K C 2.183 178.776 176.600 -0.011 0.000 1.048 61 K CA 1.523 57.825 56.287 0.025 0.000 0.930 61 K CB -0.340 32.191 32.500 0.051 0.000 0.714 61 K HN -0.050 nan 8.250 nan 0.000 0.438 62 V N 1.763 121.617 119.914 -0.100 0.000 2.252 62 V HA -0.306 3.813 4.120 -0.002 0.000 0.249 62 V C 2.477 178.596 176.094 0.042 0.000 1.056 62 V CA 2.219 64.477 62.300 -0.070 0.000 1.022 62 V CB -0.909 30.839 31.823 -0.124 0.000 0.641 62 V HN 0.398 nan 8.190 nan 0.000 0.445 63 A N -0.217 122.668 122.820 0.107 0.000 1.972 63 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 63 A C 1.959 179.682 177.584 0.231 0.000 1.169 63 A CA 1.977 54.165 52.037 0.250 0.000 0.635 63 A CB -0.623 18.532 19.000 0.259 0.000 0.810 63 A HN 0.578 nan 8.150 nan 0.000 0.446 64 D N 0.238 120.721 120.400 0.137 0.000 2.117 64 D HA -0.059 4.580 4.640 -0.002 0.000 0.197 64 D C 2.216 178.573 176.300 0.095 0.000 0.987 64 D CA 1.500 55.574 54.000 0.124 0.000 0.829 64 D CB -0.485 40.369 40.800 0.089 0.000 0.961 64 D HN 0.432 nan 8.370 nan 0.000 0.460 65 A N 0.543 123.400 122.820 0.062 0.000 1.933 65 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 65 A C 2.348 179.928 177.584 -0.006 0.000 1.175 65 A CA 0.989 53.046 52.037 0.032 0.000 0.628 65 A CB -0.696 18.319 19.000 0.023 0.000 0.814 65 A HN 0.207 nan 8.150 nan 0.000 0.444 66 L N -1.171 120.023 121.223 -0.047 0.000 2.044 66 L HA -0.116 4.223 4.340 -0.002 0.000 0.205 66 L C 2.723 179.429 176.870 -0.274 0.000 1.075 66 L CA 1.695 56.414 54.840 -0.201 0.000 0.747 66 L CB -1.071 40.773 42.059 -0.358 0.000 0.903 66 L HN 0.253 nan 8.230 nan 0.000 0.435 67 T N -0.334 114.143 114.554 -0.128 0.000 2.720 67 T HA -0.226 4.123 4.350 -0.002 0.000 0.268 67 T C 1.727 176.451 174.700 0.039 0.000 1.037 67 T CA 1.940 64.060 62.100 0.034 0.000 1.144 67 T CB -0.391 68.657 68.868 0.301 0.000 0.864 67 T HN 0.343 nan 8.240 nan 0.000 0.444 68 N N 1.354 120.097 118.700 0.072 0.000 2.142 68 N HA -0.030 4.709 4.740 -0.002 0.000 0.186 68 N C 1.911 177.527 175.510 0.177 0.000 1.023 68 N CA 1.532 54.668 53.050 0.143 0.000 0.852 68 N CB -0.463 38.096 38.487 0.120 0.000 0.998 68 N HN 0.331 nan 8.380 nan 0.000 0.424 69 A N -0.052 122.821 122.820 0.089 0.000 1.933 69 A HA -0.032 4.287 4.320 -0.002 0.000 0.218 69 A C 2.392 180.074 177.584 0.164 0.000 1.175 69 A CA 1.427 53.543 52.037 0.131 0.000 0.628 69 A CB -0.813 18.234 19.000 0.079 0.000 0.814 69 A HN 0.203 nan 8.150 nan 0.000 0.444 70 V N -0.230 119.701 119.914 0.029 0.000 2.407 70 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 70 V C 2.967 179.018 176.094 -0.072 0.000 1.055 70 V CA 1.809 64.041 62.300 -0.113 0.000 1.049 70 V CB -1.013 30.629 31.823 -0.302 0.000 0.662 70 V HN 0.600 nan 8.190 nan 0.000 0.455 71 A N -1.570 121.205 122.820 -0.075 0.000 2.121 71 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 71 A C 1.420 178.742 177.584 -0.437 0.000 1.154 71 A CA 1.114 53.008 52.037 -0.238 0.000 0.679 71 A CB -0.391 18.435 19.000 -0.289 0.000 0.795 71 A HN 0.723 nan 8.150 nan 0.000 0.458 72 H N -1.419 117.664 119.070 0.022 0.000 2.591 72 H HA 0.189 4.744 4.556 -0.002 0.000 0.241 72 H C 1.099 176.448 175.328 0.036 0.000 1.292 72 H CA 0.038 56.100 56.048 0.023 0.000 1.022 72 H CB 0.272 30.045 29.762 0.018 0.000 1.875 72 H HN 0.178 nan 8.280 nan 0.000 0.570 73 V N 0.718 120.691 119.914 0.099 0.000 2.453 73 V HA -0.218 3.900 4.120 -0.002 0.000 0.252 73 V C 1.237 177.384 176.094 0.089 0.000 1.068 73 V CA 2.085 64.453 62.300 0.114 0.000 1.070 73 V CB 0.097 31.960 31.823 0.065 0.000 0.664 73 V HN 0.421 nan 8.190 nan 0.000 0.461 74 D N -0.608 119.832 120.400 0.067 0.000 2.328 74 D HA 0.069 4.708 4.640 -0.002 0.000 0.221 74 D C 0.462 176.797 176.300 0.058 0.000 1.072 74 D CA 0.643 54.674 54.000 0.052 0.000 0.850 74 D CB 0.374 41.196 40.800 0.035 0.000 0.922 74 D HN 0.601 nan 8.370 nan 0.000 0.516 75 D N -0.235 120.215 120.400 0.084 0.000 3.007 75 D HA 0.093 4.732 4.640 -0.002 0.000 0.363 75 D C 1.536 177.863 176.300 0.044 0.000 1.474 75 D CA -0.084 53.954 54.000 0.064 0.000 0.767 75 D CB 0.091 40.944 40.800 0.088 0.000 1.227 75 D HN -0.186 nan 8.370 nan 0.000 0.471 76 M N 0.021 119.642 119.600 0.035 0.000 2.073 76 M HA -0.052 4.427 4.480 -0.002 0.000 0.258 76 M C -0.742 175.537 176.300 -0.035 0.000 1.070 76 M CA 1.793 57.095 55.300 0.003 0.000 1.103 76 M CB -1.557 31.035 32.600 -0.012 0.000 1.321 76 M HN 0.096 nan 8.290 nan 0.000 0.405 77 P HA -0.137 nan 4.420 nan 0.000 0.215 77 P C 0.659 177.934 177.300 -0.042 0.000 1.157 77 P CA 1.583 64.656 63.100 -0.045 0.000 0.874 77 P CB -0.295 31.383 31.700 -0.037 0.000 0.790 78 N N -0.726 117.950 118.700 -0.041 0.000 2.080 78 N HA -0.101 4.638 4.740 -0.002 0.000 0.189 78 N C 1.881 177.340 175.510 -0.085 0.000 1.036 78 N CA 1.042 54.060 53.050 -0.053 0.000 0.846 78 N CB -0.600 37.854 38.487 -0.054 0.000 1.015 78 N HN -0.015 nan 8.380 nan 0.000 0.423 79 A N 1.006 123.757 122.820 -0.114 0.000 1.903 79 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 79 A C 1.748 179.277 177.584 -0.091 0.000 1.191 79 A CA 1.347 53.282 52.037 -0.170 0.000 0.638 79 A CB -0.645 18.240 19.000 -0.191 0.000 0.823 79 A HN 0.264 nan 8.150 nan 0.000 0.451 80 L N -0.608 120.580 121.223 -0.059 0.000 2.741 80 L HA 0.106 4.445 4.340 -0.002 0.000 0.237 80 L C 2.135 178.992 176.870 -0.022 0.000 1.178 80 L CA 0.217 55.034 54.840 -0.038 0.000 0.973 80 L CB 0.024 42.048 42.059 -0.057 0.000 1.255 80 L HN 0.417 nan 8.230 nan 0.000 0.498 81 S N 0.848 116.534 115.700 -0.023 0.000 2.365 81 S HA -0.251 4.218 4.470 -0.002 0.000 0.225 81 S C 2.166 176.776 174.600 0.017 0.000 1.039 81 S CA 1.863 60.059 58.200 -0.007 0.000 1.033 81 S CB 0.151 63.345 63.200 -0.010 0.000 0.887 81 S HN 0.580 nan 8.310 nan 0.000 0.447 82 A N 0.733 123.566 122.820 0.023 0.000 1.930 82 A HA 0.060 4.379 4.320 -0.002 0.000 0.217 82 A C 1.997 179.622 177.584 0.069 0.000 1.175 82 A CA 1.095 53.158 52.037 0.042 0.000 0.627 82 A CB -0.557 18.465 19.000 0.037 0.000 0.815 82 A HN 0.486 nan 8.150 nan 0.000 0.443 83 L N 0.651 121.924 121.223 0.083 0.000 2.156 83 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 83 L C 2.913 179.899 176.870 0.193 0.000 1.095 83 L CA 2.234 57.175 54.840 0.169 0.000 0.770 83 L CB -0.982 41.165 42.059 0.147 0.000 0.914 83 L HN 0.611 nan 8.230 nan 0.000 0.439 84 S N -1.565 114.182 115.700 0.078 0.000 2.383 84 S HA -0.147 4.321 4.470 -0.002 0.000 0.227 84 S C 1.652 176.268 174.600 0.027 0.000 1.026 84 S CA 1.032 59.262 58.200 0.051 0.000 0.981 84 S CB -0.343 62.848 63.200 -0.015 0.000 0.818 84 S HN 0.374 nan 8.310 nan 0.000 0.472 85 D N 1.699 122.103 120.400 0.006 0.000 2.097 85 D HA -0.026 4.613 4.640 -0.002 0.000 0.197 85 D C 1.965 178.218 176.300 -0.079 0.000 0.984 85 D CA 1.101 55.061 54.000 -0.067 0.000 0.826 85 D CB -0.614 40.230 40.800 0.073 0.000 0.973 85 D HN 0.405 nan 8.370 nan 0.000 0.460 86 L N 0.684 121.922 121.223 0.025 0.000 2.012 86 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 86 L C 2.015 178.836 176.870 -0.081 0.000 1.073 86 L CA 2.004 56.838 54.840 -0.009 0.000 0.748 86 L CB -0.734 41.321 42.059 -0.007 0.000 0.891 86 L HN 0.030 nan 8.230 nan 0.000 0.431 87 H N -0.468 118.612 119.070 0.017 0.000 2.357 87 H HA 0.063 4.617 4.556 -0.002 0.000 0.301 87 H C 2.189 177.443 175.328 -0.124 0.000 1.082 87 H CA 1.592 57.687 56.048 0.079 0.000 1.342 87 H CB -0.442 29.505 29.762 0.307 0.000 1.389 87 H HN 0.520 nan 8.280 nan 0.000 0.511 88 A N 0.316 123.047 122.820 -0.149 0.000 1.969 88 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 88 A C 1.333 178.590 177.584 -0.545 0.000 1.169 88 A CA 1.646 53.331 52.037 -0.586 0.000 0.635 88 A CB -0.187 18.510 19.000 -0.505 0.000 0.810 88 A HN 0.494 nan 8.150 nan 0.000 0.445 89 H N -1.388 117.612 119.070 -0.117 0.000 2.750 89 H HA 0.181 4.736 4.556 -0.002 0.000 0.263 89 H C 1.151 176.427 175.328 -0.087 0.000 0.964 89 H CA 0.922 56.913 56.048 -0.096 0.000 1.205 89 H CB 0.323 30.053 29.762 -0.052 0.000 1.454 89 H HN 0.407 nan 8.280 nan 0.000 0.503 90 K N 0.660 121.051 120.400 -0.015 0.000 2.401 90 K HA 0.223 4.541 4.320 -0.002 0.000 0.230 90 K C 2.242 178.805 176.600 -0.061 0.000 1.183 90 K CA -0.171 56.100 56.287 -0.027 0.000 0.798 90 K CB -0.313 32.169 32.500 -0.029 0.000 1.455 90 K HN 0.032 nan 8.250 nan 0.000 0.430 91 L N 1.267 122.425 121.223 -0.109 0.000 2.013 91 L HA -0.061 4.278 4.340 -0.002 0.000 0.212 91 L C 0.527 177.375 176.870 -0.036 0.000 1.073 91 L CA 1.072 55.848 54.840 -0.107 0.000 0.753 91 L CB -0.600 41.310 42.059 -0.248 0.000 0.890 91 L HN 0.352 nan 8.230 nan 0.000 0.432 92 R N -0.696 119.759 120.500 -0.076 0.000 3.416 92 R HA -0.143 4.196 4.340 -0.002 0.000 0.263 92 R C -0.496 175.872 176.300 0.113 0.000 1.053 92 R CA -0.130 55.906 56.100 -0.106 0.000 0.705 92 R CB -2.094 28.143 30.300 -0.105 0.000 1.124 92 R HN 0.124 nan 8.270 nan 0.000 0.444 93 V N 1.256 121.269 119.914 0.164 0.000 2.585 93 V HA -0.041 4.078 4.120 -0.002 0.000 0.296 93 V C 1.275 177.517 176.094 0.247 0.000 1.035 93 V CA 0.092 62.357 62.300 -0.058 0.000 1.084 93 V CB 0.944 32.578 31.823 -0.315 0.000 0.953 93 V HN 0.206 nan 8.190 nan 0.000 0.483 94 D N 7.097 127.629 120.400 0.220 0.000 2.493 94 D HA 0.021 4.660 4.640 -0.002 0.000 0.240 94 D C -1.440 175.006 176.300 0.245 0.000 1.142 94 D CA -1.172 52.992 54.000 0.274 0.000 0.872 94 D CB 1.809 42.758 40.800 0.249 0.000 1.173 94 D HN 0.280 nan 8.370 nan 0.000 0.467 95 P HA -0.179 nan 4.420 nan 0.000 0.218 95 P C 1.473 178.869 177.300 0.161 0.000 1.146 95 P CA 0.906 64.081 63.100 0.126 0.000 0.820 95 P CB -0.059 31.573 31.700 -0.114 0.000 0.778 96 V N -3.293 116.680 119.914 0.098 0.000 2.913 96 V HA -0.160 3.958 4.120 -0.002 0.000 0.260 96 V C 1.552 177.661 176.094 0.026 0.000 1.098 96 V CA 1.781 64.107 62.300 0.043 0.000 1.121 96 V CB -1.884 29.952 31.823 0.023 0.000 0.714 96 V HN 0.016 nan 8.190 nan 0.000 0.487 97 N N 0.518 119.241 118.700 0.038 0.000 2.331 97 N HA 0.086 4.825 4.740 -0.002 0.000 0.180 97 N C 1.388 176.807 175.510 -0.150 0.000 1.019 97 N CA 1.428 54.423 53.050 -0.093 0.000 0.881 97 N CB -0.418 37.956 38.487 -0.188 0.000 0.972 97 N HN 0.568 nan 8.380 nan 0.000 0.435 98 F N 1.177 121.066 119.950 -0.102 0.000 2.234 98 F HA 0.017 4.543 4.527 -0.002 0.000 0.299 98 F C 2.048 177.793 175.800 -0.092 0.000 1.087 98 F CA 0.795 58.730 58.000 -0.109 0.000 1.340 98 F CB -0.030 38.878 39.000 -0.153 0.000 1.031 98 F HN -0.085 nan 8.300 nan 0.000 0.500 99 K N 0.377 120.814 120.400 0.061 0.000 2.147 99 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 99 K C 1.927 178.511 176.600 -0.028 0.000 1.049 99 K CA 1.083 57.372 56.287 0.004 0.000 0.936 99 K CB -0.265 32.209 32.500 -0.044 0.000 0.722 99 K HN 0.292 nan 8.250 nan 0.000 0.446 100 L N 0.218 121.369 121.223 -0.120 0.000 2.027 100 L HA -0.163 4.176 4.340 -0.002 0.000 0.206 100 L C 2.310 179.189 176.870 0.015 0.000 1.074 100 L CA 0.504 55.223 54.840 -0.202 0.000 0.745 100 L CB -0.448 41.395 42.059 -0.359 0.000 0.898 100 L HN 0.162 nan 8.230 nan 0.000 0.433 101 L N -0.404 120.806 121.223 -0.022 0.000 2.056 101 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 101 L C 2.609 179.501 176.870 0.037 0.000 1.078 101 L CA 1.699 56.532 54.840 -0.012 0.000 0.749 101 L CB -0.630 41.385 42.059 -0.075 0.000 0.901 101 L HN 0.086 nan 8.230 nan 0.000 0.433 102 S N -1.221 114.512 115.700 0.055 0.000 2.353 102 S HA -0.289 4.179 4.470 -0.002 0.000 0.222 102 S C 1.952 176.621 174.600 0.116 0.000 1.035 102 S CA 1.518 59.766 58.200 0.079 0.000 1.025 102 S CB -0.653 62.592 63.200 0.074 0.000 0.902 102 S HN 0.757 nan 8.310 nan 0.000 0.440 103 H N 0.757 119.861 119.070 0.057 0.000 2.319 103 H HA -0.129 4.426 4.556 -0.001 0.000 0.297 103 H C 2.016 177.397 175.328 0.088 0.000 1.097 103 H CA 1.962 58.061 56.048 0.085 0.000 1.285 103 H CB -0.744 29.076 29.762 0.096 0.000 1.368 103 H HN 0.408 nan 8.280 nan 0.000 0.495 104 C N -0.015 119.280 119.300 -0.009 0.000 2.432 104 C HA 0.024 4.483 4.460 -0.002 0.000 0.282 104 C C 2.883 177.823 174.990 -0.084 0.000 1.388 104 C CA 0.526 59.497 59.018 -0.079 0.000 1.777 104 C CB -1.110 26.654 27.740 0.041 0.000 1.882 104 C HN 0.538 nan 8.230 nan 0.000 0.520 105 L N -0.399 120.814 121.223 -0.018 0.000 2.179 105 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 105 L C 2.459 179.335 176.870 0.011 0.000 1.096 105 L CA 0.743 55.606 54.840 0.038 0.000 0.779 105 L CB -0.412 41.714 42.059 0.112 0.000 0.922 105 L HN 0.219 nan 8.230 nan 0.000 0.443 106 L N -0.924 120.285 121.223 -0.025 0.000 2.056 106 L HA -0.135 4.203 4.340 -0.002 0.000 0.207 106 L C 2.383 179.075 176.870 -0.297 0.000 1.078 106 L CA 1.443 56.252 54.840 -0.053 0.000 0.749 106 L CB -0.542 41.527 42.059 0.016 0.000 0.901 106 L HN -0.037 nan 8.230 nan 0.000 0.433 107 V N -1.010 118.702 119.914 -0.338 0.000 2.343 107 V HA -0.308 3.811 4.120 -0.002 0.000 0.247 107 V C 2.427 178.316 176.094 -0.342 0.000 1.051 107 V CA 2.139 64.216 62.300 -0.370 0.000 1.036 107 V CB -0.905 30.711 31.823 -0.345 0.000 0.654 107 V HN 0.479 nan 8.190 nan 0.000 0.451 108 T N 0.471 114.876 114.554 -0.249 0.000 2.652 108 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 108 T C 1.893 176.420 174.700 -0.289 0.000 1.039 108 T CA 1.645 63.615 62.100 -0.216 0.000 1.153 108 T CB -0.308 68.489 68.868 -0.118 0.000 0.863 108 T HN 0.278 nan 8.240 nan 0.000 0.428 109 L N 0.694 121.771 121.223 -0.244 0.000 2.056 109 L HA -0.066 4.272 4.340 -0.002 0.000 0.207 109 L C 3.092 179.699 176.870 -0.439 0.000 1.078 109 L CA 1.250 55.956 54.840 -0.222 0.000 0.749 109 L CB -0.779 41.275 42.059 -0.008 0.000 0.901 109 L HN 0.263 nan 8.230 nan 0.000 0.433 110 A N 0.093 122.382 122.820 -0.884 0.000 1.978 110 A HA -0.154 4.165 4.320 -0.002 0.000 0.220 110 A C 2.440 179.701 177.584 -0.539 0.000 1.170 110 A CA 1.648 53.004 52.037 -1.134 0.000 0.636 110 A CB -0.529 17.759 19.000 -1.188 0.000 0.810 110 A HN 0.424 nan 8.150 nan 0.000 0.448 111 A N -2.089 120.452 122.820 -0.464 0.000 2.119 111 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 111 A C 1.794 179.079 177.584 -0.497 0.000 1.153 111 A CA 1.239 53.011 52.037 -0.441 0.000 0.692 111 A CB -0.512 18.209 19.000 -0.465 0.000 0.799 111 A HN 0.659 nan 8.150 nan 0.000 0.458 112 H N -1.607 117.249 119.070 -0.356 0.000 2.755 112 H HA 0.339 4.894 4.556 -0.002 0.000 0.273 112 H C -0.339 174.897 175.328 -0.153 0.000 1.055 112 H CA 0.146 56.016 56.048 -0.296 0.000 1.191 112 H CB 0.504 29.938 29.762 -0.546 0.000 1.536 112 H HN 0.299 nan 8.280 nan 0.000 0.529 113 L N 2.143 123.345 121.223 -0.035 0.000 2.637 113 L HA 0.235 4.574 4.340 -0.002 0.000 0.241 113 L C -1.851 175.057 176.870 0.063 0.000 1.398 113 L CA -1.466 53.399 54.840 0.042 0.000 0.895 113 L CB 1.380 43.509 42.059 0.117 0.000 1.183 113 L HN -0.128 nan 8.230 nan 0.000 0.497 114 P HA -0.234 nan 4.420 nan 0.000 0.215 114 P C 1.470 178.807 177.300 0.062 0.000 1.163 114 P CA 1.714 64.832 63.100 0.030 0.000 0.894 114 P CB 0.469 32.171 31.700 0.004 0.000 0.791 115 A N -0.801 122.053 122.820 0.056 0.000 1.943 115 A HA -0.062 4.257 4.320 -0.002 0.000 0.213 115 A C 1.923 179.550 177.584 0.072 0.000 1.181 115 A CA 1.012 53.082 52.037 0.055 0.000 0.653 115 A CB -0.806 18.217 19.000 0.038 0.000 0.833 115 A HN 0.108 nan 8.150 nan 0.000 0.451 116 E N -1.193 119.062 120.200 0.092 0.000 2.435 116 E HA 0.086 4.434 4.350 -0.002 0.000 0.195 116 E C 0.126 176.809 176.600 0.139 0.000 1.029 116 E CA 0.042 56.500 56.400 0.096 0.000 0.865 116 E CB -0.163 29.594 29.700 0.094 0.000 0.833 116 E HN 0.536 nan 8.360 nan 0.000 0.510 117 F N 2.608 122.569 119.950 0.019 0.000 2.669 117 F HA 0.102 4.627 4.527 -0.002 0.000 0.353 117 F C 0.412 176.239 175.800 0.045 0.000 1.192 117 F CA -0.521 57.493 58.000 0.023 0.000 1.317 117 F CB -0.431 38.562 39.000 -0.011 0.000 1.652 117 F HN -0.182 nan 8.300 nan 0.000 0.608 118 T N 0.287 114.788 114.554 -0.088 0.000 2.828 118 T HA 0.232 4.580 4.350 -0.002 0.000 0.290 118 T C -1.591 173.016 174.700 -0.155 0.000 1.019 118 T CA -1.545 60.511 62.100 -0.073 0.000 1.031 118 T CB 1.180 70.023 68.868 -0.042 0.000 1.001 118 T HN 0.101 nan 8.240 nan 0.000 0.531 119 P HA 0.002 nan 4.420 nan 0.000 0.216 119 P C 1.636 178.866 177.300 -0.116 0.000 1.153 119 P CA 1.415 64.460 63.100 -0.092 0.000 0.848 119 P CB -0.370 31.296 31.700 -0.057 0.000 0.787 120 A N -0.438 122.330 122.820 -0.087 0.000 1.898 120 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 120 A C 2.354 179.888 177.584 -0.085 0.000 1.181 120 A CA 1.680 53.672 52.037 -0.074 0.000 0.620 120 A CB -1.664 17.307 19.000 -0.050 0.000 0.819 120 A HN 0.050 nan 8.150 nan 0.000 0.442 121 V N -0.386 119.460 119.914 -0.113 0.000 2.515 121 V HA -0.273 3.846 4.120 -0.002 0.000 0.250 121 V C 2.372 178.355 176.094 -0.185 0.000 1.058 121 V CA 2.201 64.425 62.300 -0.125 0.000 1.064 121 V CB -1.054 30.696 31.823 -0.122 0.000 0.675 121 V HN 0.872 nan 8.190 nan 0.000 0.461 122 H N 0.352 119.125 119.070 -0.495 0.000 2.326 122 H HA -0.142 4.413 4.556 -0.002 0.000 0.301 122 H C 2.302 177.532 175.328 -0.162 0.000 1.081 122 H CA 1.353 57.064 56.048 -0.562 0.000 1.334 122 H CB 0.047 29.416 29.762 -0.655 0.000 1.385 122 H HN 0.382 nan 8.280 nan 0.000 0.504 123 A N 0.472 123.272 122.820 -0.034 0.000 1.903 123 A HA -0.243 4.075 4.320 -0.002 0.000 0.219 123 A C 2.578 180.182 177.584 0.033 0.000 1.191 123 A CA 2.200 54.215 52.037 -0.038 0.000 0.638 123 A CB -0.980 17.979 19.000 -0.068 0.000 0.823 123 A HN 0.554 nan 8.150 nan 0.000 0.451 124 S N -0.191 115.523 115.700 0.023 0.000 2.348 124 S HA -0.091 4.377 4.470 -0.002 0.000 0.221 124 S C 1.865 176.533 174.600 0.112 0.000 1.033 124 S CA 1.457 59.685 58.200 0.046 0.000 1.010 124 S CB -0.537 62.669 63.200 0.010 0.000 0.891 124 S HN 0.486 nan 8.310 nan 0.000 0.442 125 L N 1.212 122.514 121.223 0.132 0.000 2.012 125 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 125 L C 2.431 179.457 176.870 0.260 0.000 1.073 125 L CA 1.630 56.605 54.840 0.225 0.000 0.748 125 L CB -0.595 41.608 42.059 0.240 0.000 0.891 125 L HN 0.280 nan 8.230 nan 0.000 0.431 126 D N -0.071 120.463 120.400 0.222 0.000 2.097 126 D HA -0.191 4.448 4.640 -0.002 0.000 0.195 126 D C 2.168 178.547 176.300 0.131 0.000 0.989 126 D CA 1.338 55.452 54.000 0.190 0.000 0.827 126 D CB 0.158 41.084 40.800 0.209 0.000 0.966 126 D HN 0.148 nan 8.370 nan 0.000 0.456 127 K N -0.749 119.722 120.400 0.119 0.000 2.057 127 K HA -0.119 4.200 4.320 -0.002 0.000 0.206 127 K C 2.085 178.742 176.600 0.095 0.000 1.050 127 K CA 0.839 57.176 56.287 0.083 0.000 0.935 127 K CB -0.329 32.212 32.500 0.069 0.000 0.715 127 K HN 0.217 nan 8.250 nan 0.000 0.439 128 F N 2.113 122.063 119.950 -0.000 0.000 2.075 128 F HA -0.147 4.380 4.527 -0.001 0.000 0.297 128 F C 1.769 177.550 175.800 -0.031 0.000 1.113 128 F CA 1.306 59.293 58.000 -0.021 0.000 1.218 128 F CB -0.306 38.680 39.000 -0.023 0.000 0.984 128 F HN -0.151 nan 8.300 nan 0.000 0.472 129 L N 0.226 121.386 121.223 -0.106 0.000 2.083 129 L HA -0.184 4.154 4.340 -0.002 0.000 0.209 129 L C 2.790 179.540 176.870 -0.200 0.000 1.083 129 L CA 1.155 55.859 54.840 -0.226 0.000 0.752 129 L CB -1.282 40.770 42.059 -0.012 0.000 0.899 129 L HN 0.282 nan 8.230 nan 0.000 0.433 130 A N -0.456 122.300 122.820 -0.106 0.000 1.930 130 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 130 A C 2.506 179.990 177.584 -0.166 0.000 1.175 130 A CA 1.948 53.923 52.037 -0.102 0.000 0.627 130 A CB -0.511 18.458 19.000 -0.051 0.000 0.815 130 A HN 0.405 nan 8.150 nan 0.000 0.443 131 S N -0.239 115.348 115.700 -0.189 0.000 2.383 131 S HA -0.102 4.367 4.470 -0.002 0.000 0.227 131 S C 1.796 176.229 174.600 -0.279 0.000 1.026 131 S CA 1.270 59.351 58.200 -0.199 0.000 0.981 131 S CB -0.495 62.618 63.200 -0.145 0.000 0.818 131 S HN 0.308 nan 8.310 nan 0.000 0.472 132 V N 1.965 121.630 119.914 -0.415 0.000 2.490 132 V HA -0.146 3.973 4.120 -0.002 0.000 0.250 132 V C 2.398 178.306 176.094 -0.310 0.000 1.061 132 V CA 1.769 63.831 62.300 -0.396 0.000 1.064 132 V CB -0.804 30.709 31.823 -0.517 0.000 0.670 132 V HN 0.441 nan 8.190 nan 0.000 0.461 133 S N -0.579 114.947 115.700 -0.290 0.000 2.387 133 S HA -0.152 4.317 4.470 -0.002 0.000 0.226 133 S C 2.070 176.378 174.600 -0.485 0.000 1.026 133 S CA 1.696 59.679 58.200 -0.363 0.000 0.972 133 S CB -0.245 62.826 63.200 -0.215 0.000 0.814 133 S HN 0.677 nan 8.310 nan 0.000 0.477 134 T N 1.860 116.215 114.554 -0.332 0.000 2.857 134 T HA 0.002 4.351 4.350 -0.002 0.000 0.266 134 T C 1.918 176.448 174.700 -0.284 0.000 1.048 134 T CA 0.835 62.758 62.100 -0.296 0.000 1.139 134 T CB -0.257 68.490 68.868 -0.201 0.000 0.874 134 T HN 0.166 nan 8.240 nan 0.000 0.455 135 V N 1.817 121.579 119.914 -0.253 0.000 2.270 135 V HA -0.095 4.024 4.120 -0.002 0.000 0.245 135 V C 2.471 178.424 176.094 -0.235 0.000 1.043 135 V CA 1.418 63.596 62.300 -0.202 0.000 1.014 135 V CB -0.723 31.000 31.823 -0.168 0.000 0.645 135 V HN 0.451 nan 8.190 nan 0.000 0.447 136 L N 0.779 121.810 121.223 -0.320 0.000 2.189 136 L HA -0.179 4.159 4.340 -0.002 0.000 0.214 136 L C 2.313 178.941 176.870 -0.403 0.000 1.097 136 L CA 2.068 56.697 54.840 -0.351 0.000 0.764 136 L CB -1.048 40.760 42.059 -0.419 0.000 0.900 136 L HN 0.599 nan 8.230 nan 0.000 0.436 137 T N -5.277 108.910 114.554 -0.611 0.000 3.069 137 T HA 0.040 4.389 4.350 -0.002 0.000 0.252 137 T C 1.742 176.228 174.700 -0.356 0.000 1.053 137 T CA 0.391 62.005 62.100 -0.810 0.000 0.964 137 T CB 0.071 68.278 68.868 -1.102 0.000 1.005 137 T HN 0.340 nan 8.240 nan 0.000 0.532 138 S N 1.817 117.385 115.700 -0.219 0.000 2.493 138 S HA -0.018 4.450 4.470 -0.002 0.000 0.243 138 S C 1.457 176.046 174.600 -0.019 0.000 0.991 138 S CA 0.493 58.624 58.200 -0.115 0.000 0.957 138 S CB -0.461 62.677 63.200 -0.103 0.000 0.756 138 S HN 0.590 nan 8.310 nan 0.000 0.521 139 K N -0.792 119.639 120.400 0.052 0.000 2.438 139 K HA 0.321 4.639 4.320 -0.002 0.000 0.205 139 K C 0.436 177.117 176.600 0.135 0.000 1.033 139 K CA -0.242 56.090 56.287 0.075 0.000 1.089 139 K CB 0.055 32.564 32.500 0.015 0.000 0.857 139 K HN 0.346 nan 8.250 nan 0.000 0.522 140 Y N 2.082 122.344 120.300 -0.063 0.000 2.315 140 Y HA -0.225 4.324 4.550 -0.002 0.000 0.288 140 Y C 1.077 176.985 175.900 0.013 0.000 1.154 140 Y CA 0.829 58.910 58.100 -0.031 0.000 1.229 140 Y CB 0.293 38.728 38.460 -0.041 0.000 0.980 140 Y HN 0.123 nan 8.280 nan 0.000 0.540 141 R N 0.000 120.592 120.500 0.153 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.158 56.100 0.097 0.000 0.921 141 R CB 0.000 30.349 30.300 0.082 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535