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 3d1a_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KAAWGKVGGN AGAYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGE KVAAALTKAV GHLDDLPGTL SDLSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA CHLPNDFTPA VHASLDKFLA NVSTVLTSKY 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 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 L N 3.145 124.383 121.223 0.026 0.000 2.455 2 L HA 0.495 4.829 4.340 -0.011 0.000 0.272 2 L C 1.196 178.074 176.870 0.013 0.000 1.174 2 L CA 0.585 55.442 54.840 0.028 0.000 0.869 2 L CB 1.038 43.125 42.059 0.047 0.000 1.130 2 L HN 1.054 nan 8.230 nan 0.000 0.474 3 S N 2.247 117.951 115.700 0.007 0.000 2.614 3 S HA 0.331 4.795 4.470 -0.011 0.000 0.265 3 S C 1.205 175.803 174.600 -0.004 0.000 1.303 3 S CA -0.218 57.983 58.200 0.000 0.000 1.000 3 S CB 1.601 64.799 63.200 -0.003 0.000 0.935 3 S HN 0.691 nan 8.310 nan 0.000 0.551 4 A N 1.664 124.481 122.820 -0.005 0.000 1.986 4 A HA 0.065 4.379 4.320 -0.011 0.000 0.220 4 A C 2.353 179.930 177.584 -0.013 0.000 1.171 4 A CA 1.964 53.995 52.037 -0.009 0.000 0.640 4 A CB -1.647 17.349 19.000 -0.007 0.000 0.811 4 A HN 1.356 nan 8.150 nan 0.000 0.451 5 A N -0.204 122.609 122.820 -0.011 0.000 1.929 5 A HA -0.118 4.196 4.320 -0.011 0.000 0.216 5 A C 1.776 179.350 177.584 -0.018 0.000 1.176 5 A CA 1.645 53.674 52.037 -0.013 0.000 0.628 5 A CB -0.474 18.519 19.000 -0.012 0.000 0.816 5 A HN 0.457 nan 8.150 nan 0.000 0.444 6 D N 0.216 120.607 120.400 -0.015 0.000 2.092 6 D HA -0.162 4.472 4.640 -0.011 0.000 0.193 6 D C 1.883 178.162 176.300 -0.036 0.000 0.994 6 D CA 1.622 55.612 54.000 -0.016 0.000 0.828 6 D CB -0.334 40.467 40.800 0.001 0.000 0.963 6 D HN 0.478 nan 8.370 nan 0.000 0.450 7 K N 0.625 121.003 120.400 -0.036 0.000 2.103 7 K HA -0.119 4.194 4.320 -0.011 0.000 0.207 7 K C 2.339 178.901 176.600 -0.063 0.000 1.048 7 K CA 1.585 57.837 56.287 -0.058 0.000 0.930 7 K CB -0.089 32.388 32.500 -0.039 0.000 0.716 7 K HN 0.141 nan 8.250 nan 0.000 0.444 8 S N 0.972 116.648 115.700 -0.040 0.000 2.355 8 S HA -0.140 4.324 4.470 -0.011 0.000 0.222 8 S C 1.715 176.297 174.600 -0.029 0.000 1.031 8 S CA 1.319 59.501 58.200 -0.031 0.000 0.993 8 S CB -0.681 62.507 63.200 -0.020 0.000 0.859 8 S HN 0.326 nan 8.310 nan 0.000 0.453 9 N N 1.380 120.063 118.700 -0.029 0.000 2.036 9 N HA -0.112 4.621 4.740 -0.011 0.000 0.195 9 N C 1.728 177.222 175.510 -0.026 0.000 1.037 9 N CA 1.541 54.576 53.050 -0.024 0.000 0.855 9 N CB -0.490 37.981 38.487 -0.027 0.000 1.033 9 N HN 0.191 nan 8.380 nan 0.000 0.423 10 V N 1.479 121.350 119.914 -0.071 0.000 2.233 10 V HA -0.261 3.853 4.120 -0.011 0.000 0.247 10 V C 2.138 178.177 176.094 -0.092 0.000 1.050 10 V CA 1.706 63.922 62.300 -0.140 0.000 1.010 10 V CB -0.480 31.125 31.823 -0.363 0.000 0.637 10 V HN 0.262 nan 8.190 nan 0.000 0.444 11 K N -0.066 120.272 120.400 -0.104 0.000 2.074 11 K HA -0.224 4.089 4.320 -0.011 0.000 0.209 11 K C 2.217 178.839 176.600 0.037 0.000 1.048 11 K CA 1.762 58.026 56.287 -0.039 0.000 0.926 11 K CB -0.462 32.005 32.500 -0.054 0.000 0.713 11 K HN 0.511 nan 8.250 nan 0.000 0.444 12 A N 0.838 123.672 122.820 0.023 0.000 1.897 12 A HA -0.034 4.280 4.320 -0.011 0.000 0.215 12 A C 2.294 179.917 177.584 0.065 0.000 1.181 12 A CA 1.609 53.668 52.037 0.035 0.000 0.620 12 A CB -0.636 18.375 19.000 0.018 0.000 0.821 12 A HN 0.341 nan 8.150 nan 0.000 0.443 13 A N -1.409 121.465 122.820 0.090 0.000 1.877 13 A HA -0.190 4.123 4.320 -0.011 0.000 0.216 13 A C 2.154 179.845 177.584 0.179 0.000 1.186 13 A CA 1.309 53.427 52.037 0.135 0.000 0.620 13 A CB -0.936 18.160 19.000 0.161 0.000 0.822 13 A HN 0.805 nan 8.150 nan 0.000 0.443 14 W N 0.690 121.986 121.300 -0.007 0.000 2.425 14 W HA -0.114 4.541 4.660 -0.008 0.000 0.277 14 W C 2.131 178.649 176.519 -0.000 0.000 1.231 14 W CA 1.147 58.492 57.345 0.001 0.000 1.248 14 W CB -0.281 29.148 29.460 -0.052 0.000 1.117 14 W HN 0.434 nan 8.180 nan 0.000 0.568 15 G N 1.201 110.062 108.800 0.102 0.000 2.459 15 G HA2 -0.308 3.645 3.960 -0.011 0.000 0.217 15 G HA3 -0.308 3.645 3.960 -0.011 0.000 0.217 15 G C 1.620 176.494 174.900 -0.044 0.000 1.183 15 G CA 1.098 46.210 45.100 0.020 0.000 0.776 15 G HN 0.056 nan 8.290 nan 0.000 0.552 16 K N 0.383 120.769 120.400 -0.023 0.000 2.001 16 K HA -0.094 4.219 4.320 -0.011 0.000 0.214 16 K C 2.641 179.186 176.600 -0.092 0.000 1.050 16 K CA 1.220 57.489 56.287 -0.029 0.000 0.934 16 K CB -1.278 31.233 32.500 0.018 0.000 0.718 16 K HN 0.253 nan 8.250 nan 0.000 0.443 17 V N 0.944 120.760 119.914 -0.163 0.000 2.277 17 V HA -0.322 3.792 4.120 -0.011 0.000 0.255 17 V C 2.030 177.884 176.094 -0.399 0.000 1.074 17 V CA 2.061 64.167 62.300 -0.323 0.000 1.058 17 V CB -1.662 29.718 31.823 -0.739 0.000 0.656 17 V HN 0.647 nan 8.190 nan 0.000 0.449 18 G N 0.094 108.690 108.800 -0.340 0.000 2.684 18 G HA2 -0.383 3.570 3.960 -0.011 0.000 0.342 18 G HA3 -0.383 3.570 3.960 -0.011 0.000 0.342 18 G C 1.152 175.900 174.900 -0.254 0.000 1.316 18 G CA 0.801 45.764 45.100 -0.229 0.000 0.994 18 G HN 1.050 nan 8.290 nan 0.000 0.541 19 G N -0.128 108.555 108.800 -0.196 0.000 2.462 19 G HA2 -0.182 3.772 3.960 -0.011 0.000 0.220 19 G HA3 -0.182 3.772 3.960 -0.011 0.000 0.220 19 G C 1.343 176.082 174.900 -0.269 0.000 1.121 19 G CA 1.370 46.362 45.100 -0.181 0.000 0.758 19 G HN 0.618 nan 8.290 nan 0.000 0.559 20 N N 0.897 119.347 118.700 -0.417 0.000 2.449 20 N HA 0.147 4.881 4.740 -0.011 0.000 0.191 20 N C 2.186 177.185 175.510 -0.852 0.000 1.161 20 N CA 0.584 53.227 53.050 -0.679 0.000 0.863 20 N CB 0.184 38.103 38.487 -0.945 0.000 0.980 20 N HN 0.312 nan 8.380 nan 0.000 0.458 21 A N 1.013 123.499 122.820 -0.557 0.000 1.869 21 A HA -0.148 4.166 4.320 -0.011 0.000 0.218 21 A C 2.356 179.811 177.584 -0.214 0.000 1.203 21 A CA 2.136 53.934 52.037 -0.398 0.000 0.638 21 A CB -1.279 17.635 19.000 -0.144 0.000 0.831 21 A HN 0.334 nan 8.150 nan 0.000 0.450 22 G N -0.919 107.787 108.800 -0.156 0.000 2.442 22 G HA2 -0.024 3.930 3.960 -0.011 0.000 0.219 22 G HA3 -0.024 3.930 3.960 -0.011 0.000 0.219 22 G C 1.728 176.575 174.900 -0.087 0.000 1.141 22 G CA 1.662 46.715 45.100 -0.077 0.000 0.763 22 G HN 0.910 nan 8.290 nan 0.000 0.554 23 A N 0.072 122.786 122.820 -0.175 0.000 1.898 23 A HA 0.059 4.373 4.320 -0.011 0.000 0.216 23 A C 2.253 179.841 177.584 0.008 0.000 1.181 23 A CA 1.475 53.444 52.037 -0.114 0.000 0.620 23 A CB -0.538 18.355 19.000 -0.178 0.000 0.819 23 A HN 0.359 nan 8.150 nan 0.000 0.442 24 Y N 0.198 120.396 120.300 -0.170 0.000 2.293 24 Y HA -0.015 4.528 4.550 -0.011 0.000 0.291 24 Y C 2.738 178.598 175.900 -0.066 0.000 1.137 24 Y CA 0.145 58.140 58.100 -0.175 0.000 1.202 24 Y CB -1.521 36.790 38.460 -0.248 0.000 0.990 24 Y HN 0.297 nan 8.280 nan 0.000 0.537 25 G N -0.282 108.587 108.800 0.115 0.000 2.418 25 G HA2 -0.184 3.770 3.960 -0.011 0.000 0.217 25 G HA3 -0.184 3.770 3.960 -0.011 0.000 0.217 25 G C 1.963 176.881 174.900 0.031 0.000 1.158 25 G CA 1.114 46.264 45.100 0.083 0.000 0.771 25 G HN 0.445 nan 8.290 nan 0.000 0.545 26 A N 0.513 123.347 122.820 0.024 0.000 1.930 26 A HA 0.007 4.321 4.320 -0.011 0.000 0.217 26 A C 2.136 179.727 177.584 0.012 0.000 1.175 26 A CA 1.985 54.031 52.037 0.014 0.000 0.627 26 A CB -0.382 18.614 19.000 -0.006 0.000 0.815 26 A HN 0.491 nan 8.150 nan 0.000 0.443 27 E N -0.094 120.128 120.200 0.037 0.000 2.047 27 E HA -0.086 4.258 4.350 -0.011 0.000 0.191 27 E C 2.201 178.805 176.600 0.007 0.000 0.987 27 E CA 0.937 57.366 56.400 0.049 0.000 0.799 27 E CB -0.279 29.480 29.700 0.099 0.000 0.752 27 E HN 0.498 nan 8.360 nan 0.000 0.449 28 A N 1.229 124.048 122.820 -0.002 0.000 1.892 28 A HA -0.218 4.095 4.320 -0.011 0.000 0.218 28 A C 2.223 179.733 177.584 -0.124 0.000 1.188 28 A CA 1.553 53.567 52.037 -0.039 0.000 0.631 28 A CB -0.867 18.135 19.000 0.003 0.000 0.822 28 A HN 0.338 nan 8.150 nan 0.000 0.447 29 L N -1.042 120.078 121.223 -0.171 0.000 2.083 29 L HA -0.207 4.127 4.340 -0.011 0.000 0.209 29 L C 2.691 179.194 176.870 -0.613 0.000 1.083 29 L CA 1.877 56.444 54.840 -0.454 0.000 0.752 29 L CB -0.395 41.492 42.059 -0.288 0.000 0.899 29 L HN 0.591 nan 8.230 nan 0.000 0.433 30 E N 0.170 120.275 120.200 -0.157 0.000 2.107 30 E HA -0.191 4.153 4.350 -0.011 0.000 0.191 30 E C 2.338 178.947 176.600 0.015 0.000 0.982 30 E CA 0.736 57.172 56.400 0.059 0.000 0.809 30 E CB 0.152 29.919 29.700 0.113 0.000 0.756 30 E HN 0.378 nan 8.360 nan 0.000 0.459 31 R N -0.039 120.435 120.500 -0.043 0.000 2.148 31 R HA -0.067 4.267 4.340 -0.011 0.000 0.227 31 R C 2.422 178.687 176.300 -0.057 0.000 1.103 31 R CA 1.282 57.352 56.100 -0.050 0.000 0.983 31 R CB -0.170 30.091 30.300 -0.066 0.000 0.874 31 R HN 0.315 nan 8.270 nan 0.000 0.451 32 M N -0.062 119.474 119.600 -0.105 0.000 2.123 32 M HA -0.114 4.359 4.480 -0.011 0.000 0.263 32 M C 1.271 177.601 176.300 0.049 0.000 1.069 32 M CA 1.687 56.982 55.300 -0.008 0.000 1.133 32 M CB -0.002 32.505 32.600 -0.154 0.000 1.356 32 M HN -0.019 nan 8.290 nan 0.000 0.415 33 F N 1.091 121.107 119.950 0.109 0.000 2.069 33 F HA -0.240 4.280 4.527 -0.011 0.000 0.298 33 F C 2.182 178.019 175.800 0.061 0.000 1.113 33 F CA 1.477 59.533 58.000 0.094 0.000 1.214 33 F CB -1.436 37.596 39.000 0.053 0.000 0.978 33 F HN 0.140 nan 8.300 nan 0.000 0.474 34 L N -0.961 120.378 121.223 0.192 0.000 1.976 34 L HA -0.225 4.109 4.340 -0.011 0.000 0.209 34 L C 2.554 179.401 176.870 -0.038 0.000 1.071 34 L CA 1.638 56.522 54.840 0.074 0.000 0.746 34 L CB -1.010 41.074 42.059 0.041 0.000 0.890 34 L HN 0.054 nan 8.230 nan 0.000 0.432 35 S N -0.818 114.775 115.700 -0.178 0.000 2.368 35 S HA -0.061 4.402 4.470 -0.011 0.000 0.225 35 S C 0.381 174.572 174.600 -0.683 0.000 1.030 35 S CA 1.141 59.027 58.200 -0.524 0.000 0.999 35 S CB -0.139 62.563 63.200 -0.830 0.000 0.844 35 S HN 0.193 nan 8.310 nan 0.000 0.459 36 F N 1.180 121.186 119.950 0.093 0.000 2.451 36 F HA 0.386 4.907 4.527 -0.010 0.000 0.367 36 F C -1.962 173.920 175.800 0.137 0.000 1.100 36 F CA -2.541 55.518 58.000 0.099 0.000 1.171 36 F CB 1.060 40.114 39.000 0.089 0.000 1.405 36 F HN -0.041 nan 8.300 nan 0.000 0.482 37 P HA -0.182 nan 4.420 nan 0.000 0.219 37 P C 1.688 179.117 177.300 0.214 0.000 1.146 37 P CA 1.733 64.954 63.100 0.201 0.000 0.808 37 P CB -0.192 31.581 31.700 0.123 0.000 0.779 38 T N -1.652 113.027 114.554 0.209 0.000 2.699 38 T HA -0.236 4.107 4.350 -0.011 0.000 0.268 38 T C 1.870 176.719 174.700 0.249 0.000 1.036 38 T CA 2.618 64.825 62.100 0.179 0.000 1.147 38 T CB -2.124 66.836 68.868 0.153 0.000 0.862 38 T HN 0.292 nan 8.240 nan 0.000 0.446 39 T N 0.358 115.119 114.554 0.345 0.000 2.849 39 T HA -0.108 4.235 4.350 -0.011 0.000 0.270 39 T C 1.838 176.896 174.700 0.598 0.000 1.066 39 T CA 1.342 63.732 62.100 0.483 0.000 1.130 39 T CB -0.627 68.487 68.868 0.411 0.000 0.864 39 T HN 0.514 nan 8.240 nan 0.000 0.481 40 K N 1.090 121.753 120.400 0.439 0.000 2.160 40 K HA -0.110 4.204 4.320 -0.011 0.000 0.206 40 K C 2.589 179.301 176.600 0.187 0.000 1.047 40 K CA 1.793 58.222 56.287 0.237 0.000 0.930 40 K CB -0.510 32.036 32.500 0.078 0.000 0.720 40 K HN 0.716 nan 8.250 nan 0.000 0.450 41 T N -2.218 112.408 114.554 0.119 0.000 3.160 41 T HA -0.071 4.273 4.350 -0.011 0.000 0.257 41 T C 1.344 175.924 174.700 -0.200 0.000 1.147 41 T CA 0.501 62.567 62.100 -0.056 0.000 1.064 41 T CB -0.223 68.562 68.868 -0.138 0.000 0.949 41 T HN 0.162 nan 8.240 nan 0.000 0.526 42 Y N 0.116 120.396 120.300 -0.034 0.000 2.544 42 Y HA 0.377 4.921 4.550 -0.010 0.000 0.286 42 Y C 0.480 176.054 175.900 -0.543 0.000 1.141 42 Y CA -0.316 57.604 58.100 -0.301 0.000 1.299 42 Y CB 0.120 38.325 38.460 -0.424 0.000 1.030 42 Y HN 0.290 nan 8.280 nan 0.000 0.543 43 F N -0.361 119.573 119.950 -0.028 0.000 2.679 43 F HA 0.350 4.870 4.527 -0.012 0.000 0.354 43 F C -2.034 173.680 175.800 -0.143 0.000 1.423 43 F CA -2.169 55.668 58.000 -0.271 0.000 1.141 43 F CB 0.584 39.210 39.000 -0.623 0.000 1.168 43 F HN -0.091 nan 8.300 nan 0.000 0.530 44 P HA -0.125 nan 4.420 nan 0.000 0.229 44 P C 1.365 178.775 177.300 0.184 0.000 1.160 44 P CA 1.250 64.421 63.100 0.119 0.000 0.777 44 P CB -0.174 31.567 31.700 0.069 0.000 0.814 45 H N -2.791 116.339 119.070 0.100 0.000 2.547 45 H HA 0.139 4.688 4.556 -0.011 0.000 0.266 45 H C 0.097 175.624 175.328 0.332 0.000 0.988 45 H CA -0.301 55.849 56.048 0.170 0.000 1.147 45 H CB -0.779 29.079 29.762 0.160 0.000 1.365 45 H HN 0.012 nan 8.280 nan 0.000 0.589 46 F N 2.464 122.204 119.950 -0.350 0.000 2.379 46 F HA 0.199 4.719 4.527 -0.012 0.000 0.332 46 F C 0.441 176.140 175.800 -0.168 0.000 1.096 46 F CA -1.618 56.203 58.000 -0.299 0.000 1.105 46 F CB 1.181 39.977 39.000 -0.340 0.000 1.189 46 F HN 0.049 nan 8.300 nan 0.000 0.515 47 D N 2.987 123.366 120.400 -0.036 0.000 2.316 47 D HA 0.237 4.871 4.640 -0.011 0.000 0.245 47 D C -0.173 176.084 176.300 -0.071 0.000 1.171 47 D CA 0.040 54.010 54.000 -0.050 0.000 0.856 47 D CB 0.368 41.127 40.800 -0.068 0.000 1.090 47 D HN 0.459 nan 8.370 nan 0.000 0.476 48 L N 2.918 124.096 121.223 -0.074 0.000 2.928 48 L HA 0.201 4.534 4.340 -0.011 0.000 0.246 48 L C 0.801 177.647 176.870 -0.039 0.000 1.239 48 L CA -0.515 54.255 54.840 -0.117 0.000 1.035 48 L CB -0.313 41.559 42.059 -0.312 0.000 1.360 48 L HN 0.321 nan 8.230 nan 0.000 0.529 49 S N -2.192 113.499 115.700 -0.015 0.000 2.603 49 S HA 0.134 4.598 4.470 -0.011 0.000 0.268 49 S C 0.045 174.678 174.600 0.054 0.000 1.317 49 S CA -0.526 57.693 58.200 0.031 0.000 1.012 49 S CB 0.551 63.767 63.200 0.027 0.000 0.926 49 S HN 0.379 nan 8.310 nan 0.000 0.539 50 H N 0.572 119.654 119.070 0.020 0.000 3.034 50 H HA 0.375 4.925 4.556 -0.010 0.000 0.324 50 H C 1.602 176.939 175.328 0.015 0.000 1.015 50 H CA 1.700 57.764 56.048 0.027 0.000 1.429 50 H CB -0.271 29.506 29.762 0.025 0.000 1.429 50 H HN 1.178 nan 8.280 nan 0.000 0.585 51 G N 3.086 111.634 108.800 -0.420 0.000 2.175 51 G HA2 -0.335 3.619 3.960 -0.011 0.000 0.244 51 G HA3 -0.335 3.619 3.960 -0.011 0.000 0.244 51 G C 0.410 175.239 174.900 -0.118 0.000 0.982 51 G CA 0.346 45.309 45.100 -0.228 0.000 0.641 51 G HN 1.089 nan 8.290 nan 0.000 0.527 52 S N 0.295 115.930 115.700 -0.107 0.000 2.558 52 S HA 0.563 5.026 4.470 -0.011 0.000 0.288 52 S C 1.861 176.387 174.600 -0.123 0.000 1.318 52 S CA 0.663 58.802 58.200 -0.102 0.000 1.056 52 S CB 1.542 64.674 63.200 -0.114 0.000 0.853 52 S HN 1.824 nan 8.310 nan 0.000 0.505 53 A N 2.986 125.732 122.820 -0.122 0.000 1.908 53 A HA -0.154 4.160 4.320 -0.011 0.000 0.218 53 A C 2.340 179.811 177.584 -0.187 0.000 1.181 53 A CA 1.888 53.850 52.037 -0.124 0.000 0.627 53 A CB -1.009 17.930 19.000 -0.102 0.000 0.818 53 A HN 0.957 nan 8.150 nan 0.000 0.445 54 Q N -0.708 118.895 119.800 -0.328 0.000 2.079 54 Q HA -0.078 4.256 4.340 -0.011 0.000 0.200 54 Q C 2.139 177.830 176.000 -0.516 0.000 0.974 54 Q CA 1.506 56.925 55.803 -0.639 0.000 0.840 54 Q CB -0.298 27.706 28.738 -1.224 0.000 0.898 54 Q HN 0.488 nan 8.270 nan 0.000 0.430 55 V N 1.414 121.165 119.914 -0.272 0.000 2.295 55 V HA -0.299 3.815 4.120 -0.011 0.000 0.246 55 V C 2.266 178.387 176.094 0.045 0.000 1.049 55 V CA 2.031 64.352 62.300 0.035 0.000 1.024 55 V CB -0.542 31.328 31.823 0.078 0.000 0.648 55 V HN 0.338 nan 8.190 nan 0.000 0.447 56 K N 0.313 120.692 120.400 -0.036 0.000 2.063 56 K HA -0.159 4.154 4.320 -0.011 0.000 0.208 56 K C 2.131 178.737 176.600 0.011 0.000 1.048 56 K CA 1.765 58.039 56.287 -0.023 0.000 0.928 56 K CB -0.589 31.881 32.500 -0.050 0.000 0.713 56 K HN 0.485 nan 8.250 nan 0.000 0.442 57 G N -0.379 108.425 108.800 0.007 0.000 2.402 57 G HA2 -0.281 3.672 3.960 -0.011 0.000 0.216 57 G HA3 -0.281 3.672 3.960 -0.011 0.000 0.216 57 G C 1.351 176.344 174.900 0.154 0.000 1.162 57 G CA 1.114 46.245 45.100 0.052 0.000 0.777 57 G HN 0.432 nan 8.290 nan 0.000 0.539 58 H N 0.862 119.998 119.070 0.111 0.000 2.357 58 H HA 0.022 4.572 4.556 -0.012 0.000 0.301 58 H C 2.694 178.122 175.328 0.166 0.000 1.082 58 H CA 1.757 57.943 56.048 0.230 0.000 1.342 58 H CB -0.615 29.413 29.762 0.443 0.000 1.389 58 H HN 0.217 nan 8.280 nan 0.000 0.511 59 G N 0.084 108.921 108.800 0.062 0.000 2.442 59 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.219 59 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.219 59 G C 1.633 176.533 174.900 -0.001 0.000 1.141 59 G CA 0.933 46.026 45.100 -0.010 0.000 0.763 59 G HN 0.514 nan 8.290 nan 0.000 0.554 60 E N 0.016 120.230 120.200 0.023 0.000 2.077 60 E HA -0.083 4.261 4.350 -0.011 0.000 0.193 60 E C 2.512 179.141 176.600 0.048 0.000 0.989 60 E CA 0.993 57.411 56.400 0.030 0.000 0.800 60 E CB -0.048 29.670 29.700 0.030 0.000 0.746 60 E HN 0.360 nan 8.360 nan 0.000 0.452 61 K N 0.113 120.543 120.400 0.050 0.000 2.103 61 K HA -0.064 4.250 4.320 -0.011 0.000 0.204 61 K C 2.082 178.706 176.600 0.040 0.000 1.052 61 K CA 0.671 56.998 56.287 0.067 0.000 0.945 61 K CB 0.160 32.735 32.500 0.125 0.000 0.722 61 K HN -0.032 nan 8.250 nan 0.000 0.443 62 V N 1.282 121.169 119.914 -0.045 0.000 2.295 62 V HA -0.257 3.857 4.120 -0.011 0.000 0.246 62 V C 2.307 178.447 176.094 0.077 0.000 1.049 62 V CA 2.051 64.338 62.300 -0.022 0.000 1.024 62 V CB -0.660 31.097 31.823 -0.110 0.000 0.648 62 V HN 0.347 nan 8.190 nan 0.000 0.447 63 A N 0.157 123.046 122.820 0.113 0.000 1.908 63 A HA -0.185 4.128 4.320 -0.011 0.000 0.218 63 A C 2.435 180.158 177.584 0.232 0.000 1.181 63 A CA 2.347 54.526 52.037 0.236 0.000 0.627 63 A CB -0.865 18.245 19.000 0.183 0.000 0.818 63 A HN 0.590 nan 8.150 nan 0.000 0.445 64 A N -0.264 122.643 122.820 0.146 0.000 1.902 64 A HA 0.158 4.472 4.320 -0.011 0.000 0.217 64 A C 2.515 180.167 177.584 0.112 0.000 1.181 64 A CA 2.128 54.242 52.037 0.129 0.000 0.623 64 A CB -1.036 18.021 19.000 0.096 0.000 0.818 64 A HN 1.107 nan 8.150 nan 0.000 0.443 65 A N -0.317 122.561 122.820 0.095 0.000 1.908 65 A HA -0.070 4.244 4.320 -0.011 0.000 0.218 65 A C 2.157 179.767 177.584 0.043 0.000 1.181 65 A CA 1.603 53.685 52.037 0.075 0.000 0.627 65 A CB -0.584 18.464 19.000 0.080 0.000 0.818 65 A HN 0.475 nan 8.150 nan 0.000 0.445 66 L N -0.950 120.286 121.223 0.020 0.000 2.156 66 L HA -0.100 4.233 4.340 -0.011 0.000 0.208 66 L C 2.690 179.407 176.870 -0.256 0.000 1.095 66 L CA 1.450 56.222 54.840 -0.114 0.000 0.770 66 L CB -0.602 41.324 42.059 -0.221 0.000 0.914 66 L HN 0.333 nan 8.230 nan 0.000 0.439 67 T N -0.631 113.885 114.554 -0.062 0.000 2.746 67 T HA -0.227 4.117 4.350 -0.011 0.000 0.267 67 T C 1.926 176.615 174.700 -0.020 0.000 1.039 67 T CA 1.230 63.338 62.100 0.013 0.000 1.142 67 T CB -0.081 68.976 68.868 0.315 0.000 0.866 67 T HN 0.226 nan 8.240 nan 0.000 0.444 68 K N 0.935 121.361 120.400 0.043 0.000 2.147 68 K HA -0.011 4.303 4.320 -0.011 0.000 0.205 68 K C 2.382 179.055 176.600 0.122 0.000 1.049 68 K CA 1.121 57.466 56.287 0.096 0.000 0.936 68 K CB -0.214 32.363 32.500 0.128 0.000 0.722 68 K HN 0.304 nan 8.250 nan 0.000 0.446 69 A N 0.434 123.300 122.820 0.077 0.000 1.930 69 A HA -0.042 4.272 4.320 -0.011 0.000 0.215 69 A C 2.093 179.723 177.584 0.076 0.000 1.176 69 A CA 0.953 53.076 52.037 0.144 0.000 0.632 69 A CB -0.296 18.819 19.000 0.192 0.000 0.819 69 A HN 0.148 nan 8.150 nan 0.000 0.445 70 V N -0.078 119.757 119.914 -0.132 0.000 2.720 70 V HA -0.142 3.971 4.120 -0.011 0.000 0.256 70 V C 2.558 178.517 176.094 -0.225 0.000 1.082 70 V CA 1.744 63.839 62.300 -0.342 0.000 1.101 70 V CB -0.874 30.644 31.823 -0.508 0.000 0.693 70 V HN 0.621 nan 8.190 nan 0.000 0.479 71 G N -1.702 106.962 108.800 -0.227 0.000 2.551 71 G HA2 -0.095 3.858 3.960 -0.011 0.000 0.216 71 G HA3 -0.095 3.858 3.960 -0.011 0.000 0.216 71 G C 0.861 175.474 174.900 -0.478 0.000 1.137 71 G CA 0.142 45.012 45.100 -0.384 0.000 0.798 71 G HN 0.616 nan 8.290 nan 0.000 0.536 72 H N 0.343 119.406 119.070 -0.012 0.000 2.500 72 H HA 0.328 4.886 4.556 0.003 0.000 0.243 72 H C 1.320 176.657 175.328 0.015 0.000 1.318 72 H CA -0.410 55.639 56.048 0.002 0.000 1.077 72 H CB 0.247 30.014 29.762 0.009 0.000 1.748 72 H HN 0.174 nan 8.280 nan 0.000 0.556 73 L N -0.275 120.989 121.223 0.069 0.000 2.093 73 L HA -0.122 4.211 4.340 -0.011 0.000 0.208 73 L C 1.018 177.930 176.870 0.069 0.000 1.085 73 L CA 1.146 56.028 54.840 0.070 0.000 0.755 73 L CB -0.083 41.977 42.059 0.002 0.000 0.904 73 L HN 0.112 nan 8.230 nan 0.000 0.435 74 D N -0.233 120.200 120.400 0.055 0.000 2.368 74 D HA -0.043 4.590 4.640 -0.011 0.000 0.250 74 D C -0.030 176.296 176.300 0.044 0.000 1.142 74 D CA 0.818 54.844 54.000 0.043 0.000 0.925 74 D CB -0.208 40.613 40.800 0.035 0.000 0.896 74 D HN 0.188 nan 8.370 nan 0.000 0.525 75 D N -0.596 119.839 120.400 0.058 0.000 3.443 75 D HA 0.046 4.680 4.640 -0.011 0.000 0.243 75 D C 0.607 176.929 176.300 0.037 0.000 1.446 75 D CA -0.190 53.830 54.000 0.033 0.000 0.880 75 D CB -0.357 40.451 40.800 0.014 0.000 1.470 75 D HN -0.066 nan 8.370 nan 0.000 0.658 76 L N 0.914 122.158 121.223 0.034 0.000 2.162 76 L HA 0.208 4.541 4.340 -0.011 0.000 0.205 76 L C -0.688 176.170 176.870 -0.021 0.000 1.086 76 L CA 0.381 55.233 54.840 0.020 0.000 0.778 76 L CB -0.969 41.099 42.059 0.015 0.000 0.928 76 L HN 0.198 nan 8.230 nan 0.000 0.446 77 P HA -0.162 nan 4.420 nan 0.000 0.216 77 P C 1.575 178.852 177.300 -0.039 0.000 1.150 77 P CA 1.832 64.907 63.100 -0.042 0.000 0.843 77 P CB -0.133 31.546 31.700 -0.036 0.000 0.787 78 G N -0.743 108.036 108.800 -0.035 0.000 2.424 78 G HA2 -0.203 3.750 3.960 -0.011 0.000 0.214 78 G HA3 -0.203 3.750 3.960 -0.011 0.000 0.214 78 G C 1.565 176.434 174.900 -0.053 0.000 1.202 78 G CA 1.623 46.697 45.100 -0.044 0.000 0.793 78 G HN 0.370 nan 8.290 nan 0.000 0.534 79 T N -0.811 113.706 114.554 -0.062 0.000 3.035 79 T HA 0.168 4.512 4.350 -0.011 0.000 0.268 79 T C 2.044 176.729 174.700 -0.025 0.000 1.109 79 T CA 0.649 62.706 62.100 -0.071 0.000 1.119 79 T CB -0.111 68.684 68.868 -0.122 0.000 0.900 79 T HN 0.147 nan 8.240 nan 0.000 0.503 80 L N 1.026 122.237 121.223 -0.021 0.000 2.693 80 L HA 0.328 4.662 4.340 -0.011 0.000 0.235 80 L C 2.689 179.550 176.870 -0.016 0.000 1.127 80 L CA 0.172 55.005 54.840 -0.013 0.000 0.914 80 L CB -0.151 41.888 42.059 -0.033 0.000 1.193 80 L HN 0.291 nan 8.230 nan 0.000 0.502 81 S N 1.077 116.762 115.700 -0.025 0.000 2.369 81 S HA -0.269 4.195 4.470 -0.011 0.000 0.225 81 S C 1.559 176.153 174.600 -0.009 0.000 1.043 81 S CA 2.301 60.486 58.200 -0.024 0.000 1.074 81 S CB -0.126 63.059 63.200 -0.024 0.000 0.962 81 S HN 0.463 nan 8.310 nan 0.000 0.433 82 D N 0.928 121.327 120.400 -0.001 0.000 2.263 82 D HA 0.006 4.640 4.640 -0.011 0.000 0.208 82 D C 1.850 178.155 176.300 0.009 0.000 0.971 82 D CA 0.641 54.644 54.000 0.005 0.000 0.867 82 D CB -0.305 40.498 40.800 0.004 0.000 0.929 82 D HN 0.420 nan 8.370 nan 0.000 0.492 83 L N 0.616 121.856 121.223 0.028 0.000 2.209 83 L HA -0.079 4.255 4.340 -0.011 0.000 0.207 83 L C 2.421 179.374 176.870 0.138 0.000 1.094 83 L CA 0.804 55.687 54.840 0.071 0.000 0.790 83 L CB -0.229 41.919 42.059 0.147 0.000 0.932 83 L HN 0.056 nan 8.230 nan 0.000 0.447 84 S N -1.247 114.487 115.700 0.057 0.000 2.423 84 S HA -0.230 4.234 4.470 -0.011 0.000 0.231 84 S C 1.505 176.063 174.600 -0.069 0.000 1.014 84 S CA 1.463 59.647 58.200 -0.026 0.000 0.965 84 S CB -0.269 62.864 63.200 -0.112 0.000 0.785 84 S HN 0.403 nan 8.310 nan 0.000 0.495 85 D N 1.176 121.572 120.400 -0.007 0.000 2.078 85 D HA -0.079 4.555 4.640 -0.011 0.000 0.193 85 D C 1.939 178.264 176.300 0.042 0.000 0.990 85 D CA 1.286 55.334 54.000 0.079 0.000 0.827 85 D CB -0.363 40.494 40.800 0.095 0.000 0.975 85 D HN 0.323 nan 8.370 nan 0.000 0.451 86 L N 0.553 121.761 121.223 -0.024 0.000 1.971 86 L HA -0.236 4.097 4.340 -0.011 0.000 0.215 86 L C 2.158 178.964 176.870 -0.107 0.000 1.072 86 L CA 1.992 56.773 54.840 -0.098 0.000 0.758 86 L CB -1.061 40.873 42.059 -0.209 0.000 0.889 86 L HN 0.278 nan 8.230 nan 0.000 0.433 87 H N -0.488 118.593 119.070 0.018 0.000 2.352 87 H HA -0.060 4.490 4.556 -0.012 0.000 0.299 87 H C 2.023 177.364 175.328 0.021 0.000 1.097 87 H CA 1.667 57.746 56.048 0.052 0.000 1.311 87 H CB -0.366 29.496 29.762 0.167 0.000 1.377 87 H HN 0.585 nan 8.280 nan 0.000 0.504 88 A N 0.930 123.728 122.820 -0.037 0.000 1.862 88 A HA -0.079 4.234 4.320 -0.011 0.000 0.211 88 A C 2.132 179.646 177.584 -0.117 0.000 1.220 88 A CA 0.669 52.538 52.037 -0.279 0.000 0.616 88 A CB -0.403 18.021 19.000 -0.960 0.000 0.878 88 A HN 0.353 nan 8.150 nan 0.000 0.453 89 H N 0.071 119.132 119.070 -0.014 0.000 2.363 89 H HA 0.029 4.577 4.556 -0.013 0.000 0.301 89 H C 1.876 177.223 175.328 0.032 0.000 1.074 89 H CA 1.640 57.700 56.048 0.019 0.000 1.354 89 H CB -0.054 29.702 29.762 -0.010 0.000 1.397 89 H HN 0.469 nan 8.280 nan 0.000 0.516 90 K N 0.171 120.646 120.400 0.125 0.000 2.056 90 K HA 0.080 4.393 4.320 -0.011 0.000 0.205 90 K C 2.386 179.020 176.600 0.056 0.000 1.035 90 K CA 0.429 56.755 56.287 0.065 0.000 0.955 90 K CB 0.110 32.621 32.500 0.019 0.000 0.769 90 K HN 0.033 nan 8.250 nan 0.000 0.447 91 L N 0.434 121.689 121.223 0.054 0.000 2.179 91 L HA 0.057 4.391 4.340 -0.011 0.000 0.208 91 L C 0.184 177.160 176.870 0.176 0.000 1.096 91 L CA 0.311 55.199 54.840 0.080 0.000 0.779 91 L CB -0.229 41.858 42.059 0.046 0.000 0.922 91 L HN 0.195 nan 8.230 nan 0.000 0.443 92 R N -0.125 120.495 120.500 0.200 0.000 3.201 92 R HA -0.116 4.217 4.340 -0.011 0.000 0.254 92 R C -0.747 175.764 176.300 0.352 0.000 0.978 92 R CA -0.220 56.047 56.100 0.277 0.000 0.661 92 R CB -2.143 28.279 30.300 0.202 0.000 1.170 92 R HN 0.048 nan 8.270 nan 0.000 0.430 93 V N 1.445 121.533 119.914 0.290 0.000 2.479 93 V HA -0.011 4.103 4.120 -0.011 0.000 0.281 93 V C 1.191 177.406 176.094 0.202 0.000 1.031 93 V CA -0.114 62.212 62.300 0.044 0.000 1.038 93 V CB 1.068 32.719 31.823 -0.287 0.000 0.981 93 V HN 0.248 nan 8.190 nan 0.000 0.478 94 D N 7.284 127.789 120.400 0.174 0.000 2.531 94 D HA 0.001 4.634 4.640 -0.011 0.000 0.239 94 D C -1.466 174.903 176.300 0.115 0.000 1.144 94 D CA -1.117 52.947 54.000 0.107 0.000 0.869 94 D CB 1.767 42.633 40.800 0.109 0.000 1.160 94 D HN 0.276 nan 8.370 nan 0.000 0.484 95 P HA -0.163 nan 4.420 nan 0.000 0.219 95 P C 1.500 178.938 177.300 0.229 0.000 1.146 95 P CA 0.859 64.148 63.100 0.316 0.000 0.808 95 P CB 0.042 31.842 31.700 0.166 0.000 0.779 96 V N -2.594 117.366 119.914 0.076 0.000 2.720 96 V HA -0.239 3.874 4.120 -0.011 0.000 0.256 96 V C 1.585 177.648 176.094 -0.053 0.000 1.082 96 V CA 1.976 64.283 62.300 0.011 0.000 1.101 96 V CB -1.887 29.921 31.823 -0.024 0.000 0.693 96 V HN 0.052 nan 8.190 nan 0.000 0.479 97 N N 0.240 118.864 118.700 -0.126 0.000 2.309 97 N HA 0.006 4.739 4.740 -0.011 0.000 0.182 97 N C 1.482 176.810 175.510 -0.304 0.000 1.018 97 N CA 1.581 54.465 53.050 -0.276 0.000 0.876 97 N CB -0.366 37.865 38.487 -0.425 0.000 0.972 97 N HN 0.550 nan 8.380 nan 0.000 0.434 98 F N 1.471 121.348 119.950 -0.122 0.000 2.134 98 F HA -0.063 4.458 4.527 -0.010 0.000 0.299 98 F C 2.108 177.847 175.800 -0.101 0.000 1.097 98 F CA 1.034 58.959 58.000 -0.126 0.000 1.264 98 F CB -0.200 38.720 39.000 -0.133 0.000 1.001 98 F HN -0.093 nan 8.300 nan 0.000 0.479 99 K N 0.317 120.763 120.400 0.076 0.000 2.152 99 K HA -0.150 4.163 4.320 -0.011 0.000 0.206 99 K C 1.961 178.550 176.600 -0.019 0.000 1.048 99 K CA 1.209 57.506 56.287 0.017 0.000 0.933 99 K CB -0.405 32.087 32.500 -0.014 0.000 0.721 99 K HN 0.309 nan 8.250 nan 0.000 0.447 100 L N 0.659 121.804 121.223 -0.129 0.000 2.027 100 L HA -0.176 4.158 4.340 -0.011 0.000 0.206 100 L C 2.441 179.321 176.870 0.016 0.000 1.074 100 L CA 1.028 55.756 54.840 -0.187 0.000 0.745 100 L CB -0.528 41.239 42.059 -0.488 0.000 0.898 100 L HN 0.195 nan 8.230 nan 0.000 0.433 101 L N -0.565 120.643 121.223 -0.024 0.000 2.046 101 L HA -0.215 4.119 4.340 -0.011 0.000 0.208 101 L C 2.793 179.689 176.870 0.044 0.000 1.077 101 L CA 1.194 56.032 54.840 -0.004 0.000 0.747 101 L CB -0.115 41.922 42.059 -0.036 0.000 0.896 101 L HN 0.258 nan 8.230 nan 0.000 0.432 102 S N -1.092 114.646 115.700 0.062 0.000 2.359 102 S HA -0.322 4.141 4.470 -0.011 0.000 0.223 102 S C 1.832 176.520 174.600 0.147 0.000 1.039 102 S CA 1.816 60.071 58.200 0.092 0.000 1.042 102 S CB -0.510 62.737 63.200 0.078 0.000 0.915 102 S HN 0.617 nan 8.310 nan 0.000 0.439 103 H N 1.593 120.706 119.070 0.071 0.000 2.319 103 H HA -0.013 4.537 4.556 -0.011 0.000 0.299 103 H C 2.125 177.516 175.328 0.105 0.000 1.092 103 H CA 2.039 58.151 56.048 0.106 0.000 1.302 103 H CB -0.609 29.229 29.762 0.127 0.000 1.373 103 H HN 0.255 nan 8.280 nan 0.000 0.497 104 S N 0.038 115.712 115.700 -0.042 0.000 2.368 104 S HA -0.123 4.341 4.470 -0.011 0.000 0.225 104 S C 2.368 176.916 174.600 -0.088 0.000 1.030 104 S CA 1.257 59.387 58.200 -0.116 0.000 0.999 104 S CB -0.385 62.807 63.200 -0.013 0.000 0.844 104 S HN 0.333 nan 8.310 nan 0.000 0.459 105 L N 1.085 122.308 121.223 0.000 0.000 2.017 105 L HA -0.110 4.223 4.340 -0.011 0.000 0.208 105 L C 2.301 179.196 176.870 0.042 0.000 1.073 105 L CA 1.108 55.983 54.840 0.059 0.000 0.745 105 L CB -0.517 41.628 42.059 0.143 0.000 0.894 105 L HN 0.289 nan 8.230 nan 0.000 0.432 106 L N -1.220 120.035 121.223 0.052 0.000 1.989 106 L HA -0.247 4.087 4.340 -0.011 0.000 0.211 106 L C 2.513 179.253 176.870 -0.217 0.000 1.071 106 L CA 1.166 56.035 54.840 0.048 0.000 0.749 106 L CB -0.637 41.515 42.059 0.155 0.000 0.890 106 L HN 0.083 nan 8.230 nan 0.000 0.431 107 V N -0.634 119.128 119.914 -0.253 0.000 2.392 107 V HA -0.312 3.801 4.120 -0.011 0.000 0.249 107 V C 2.509 178.443 176.094 -0.268 0.000 1.059 107 V CA 2.341 64.461 62.300 -0.300 0.000 1.051 107 V CB -0.878 30.755 31.823 -0.317 0.000 0.658 107 V HN 0.501 nan 8.190 nan 0.000 0.455 108 T N 0.275 114.716 114.554 -0.189 0.000 2.668 108 T HA -0.094 4.250 4.350 -0.011 0.000 0.262 108 T C 1.916 176.487 174.700 -0.216 0.000 1.045 108 T CA 1.587 63.600 62.100 -0.143 0.000 1.152 108 T CB -0.325 68.484 68.868 -0.098 0.000 0.864 108 T HN 0.277 nan 8.240 nan 0.000 0.419 109 L N 0.909 121.995 121.223 -0.228 0.000 1.997 109 L HA -0.228 4.105 4.340 -0.011 0.000 0.216 109 L C 3.049 179.665 176.870 -0.423 0.000 1.074 109 L CA 1.604 56.307 54.840 -0.228 0.000 0.763 109 L CB -0.767 41.341 42.059 0.081 0.000 0.890 109 L HN 0.268 nan 8.230 nan 0.000 0.434 110 A N -1.043 121.260 122.820 -0.861 0.000 1.917 110 A HA -0.277 4.037 4.320 -0.011 0.000 0.219 110 A C 2.409 179.702 177.584 -0.485 0.000 1.182 110 A CA 2.073 53.491 52.037 -1.033 0.000 0.633 110 A CB -1.314 17.000 19.000 -1.144 0.000 0.819 110 A HN 0.581 nan 8.150 nan 0.000 0.448 111 C N -1.504 117.558 119.300 -0.397 0.000 2.413 111 C HA -0.113 4.341 4.460 -0.011 0.000 0.276 111 C C 2.482 177.216 174.990 -0.427 0.000 1.248 111 C CA 1.169 59.952 59.018 -0.393 0.000 1.742 111 C CB -1.398 26.068 27.740 -0.457 0.000 2.017 111 C HN 0.673 nan 8.230 nan 0.000 0.481 112 H N -1.458 117.424 119.070 -0.313 0.000 2.595 112 H HA 0.264 4.814 4.556 -0.010 0.000 0.265 112 H C 0.449 175.689 175.328 -0.146 0.000 0.953 112 H CA 0.748 56.645 56.048 -0.252 0.000 1.197 112 H CB 0.311 29.793 29.762 -0.468 0.000 1.438 112 H HN 0.387 nan 8.280 nan 0.000 0.531 113 L N 1.691 122.889 121.223 -0.041 0.000 2.678 113 L HA 0.227 4.560 4.340 -0.011 0.000 0.250 113 L C -2.016 174.878 176.870 0.040 0.000 1.455 113 L CA -1.268 53.588 54.840 0.027 0.000 0.823 113 L CB 1.743 43.850 42.059 0.080 0.000 1.107 113 L HN -0.085 nan 8.230 nan 0.000 0.514 114 P HA -0.062 nan 4.420 nan 0.000 0.219 114 P C 0.655 178.000 177.300 0.075 0.000 1.150 114 P CA 1.376 64.483 63.100 0.012 0.000 0.814 114 P CB 0.155 31.841 31.700 -0.024 0.000 0.787 115 N N -1.186 117.552 118.700 0.063 0.000 2.373 115 N HA -0.012 4.722 4.740 -0.011 0.000 0.181 115 N C 0.979 176.536 175.510 0.077 0.000 1.082 115 N CA 0.126 53.213 53.050 0.062 0.000 0.885 115 N CB -0.052 38.459 38.487 0.039 0.000 0.977 115 N HN 0.096 nan 8.380 nan 0.000 0.462 116 D N 0.481 120.945 120.400 0.106 0.000 2.262 116 D HA -0.024 4.609 4.640 -0.011 0.000 0.212 116 D C 0.155 176.541 176.300 0.143 0.000 0.964 116 D CA 0.404 54.470 54.000 0.110 0.000 0.875 116 D CB 0.004 40.873 40.800 0.115 0.000 0.996 116 D HN 0.134 nan 8.370 nan 0.000 0.497 117 F N 3.240 123.205 119.950 0.024 0.000 2.625 117 F HA 0.006 4.526 4.527 -0.011 0.000 0.373 117 F C 0.987 176.818 175.800 0.051 0.000 1.158 117 F CA -0.250 57.769 58.000 0.031 0.000 1.354 117 F CB -0.760 38.237 39.000 -0.005 0.000 1.692 117 F HN -0.238 nan 8.300 nan 0.000 0.634 118 T N -0.239 114.336 114.554 0.036 0.000 2.795 118 T HA 0.045 4.389 4.350 -0.011 0.000 0.314 118 T C -1.346 173.344 174.700 -0.017 0.000 1.069 118 T CA -1.261 60.855 62.100 0.026 0.000 1.071 118 T CB 0.682 69.553 68.868 0.006 0.000 0.988 118 T HN 0.086 nan 8.240 nan 0.000 0.543 119 P HA -0.095 nan 4.420 nan 0.000 0.216 119 P C 1.625 178.897 177.300 -0.048 0.000 1.153 119 P CA 1.730 64.843 63.100 0.022 0.000 0.858 119 P CB -0.350 31.360 31.700 0.017 0.000 0.789 120 A N -1.087 121.703 122.820 -0.049 0.000 1.968 120 A HA -0.082 4.232 4.320 -0.011 0.000 0.217 120 A C 2.281 179.818 177.584 -0.077 0.000 1.169 120 A CA 1.332 53.335 52.037 -0.057 0.000 0.638 120 A CB -1.434 17.544 19.000 -0.037 0.000 0.812 120 A HN 0.041 nan 8.150 nan 0.000 0.446 121 V N -0.741 119.104 119.914 -0.116 0.000 2.323 121 V HA -0.244 3.869 4.120 -0.011 0.000 0.244 121 V C 2.320 178.257 176.094 -0.260 0.000 1.041 121 V CA 2.015 64.218 62.300 -0.162 0.000 1.025 121 V CB -1.076 30.647 31.823 -0.166 0.000 0.656 121 V HN 0.850 nan 8.190 nan 0.000 0.451 122 H N 0.579 119.264 119.070 -0.642 0.000 2.267 122 H HA -0.316 4.234 4.556 -0.011 0.000 0.291 122 H C 2.237 177.444 175.328 -0.202 0.000 1.094 122 H CA 1.975 57.640 56.048 -0.639 0.000 1.227 122 H CB 0.024 29.528 29.762 -0.429 0.000 1.351 122 H HN 0.416 nan 8.280 nan 0.000 0.483 123 A N 0.198 122.970 122.820 -0.081 0.000 1.883 123 A HA -0.217 4.097 4.320 -0.011 0.000 0.217 123 A C 2.644 180.225 177.584 -0.006 0.000 1.186 123 A CA 2.213 54.196 52.037 -0.091 0.000 0.624 123 A CB -0.846 18.089 19.000 -0.108 0.000 0.822 123 A HN 0.685 nan 8.150 nan 0.000 0.444 124 S N 0.013 115.710 115.700 -0.005 0.000 2.406 124 S HA -0.016 4.448 4.470 -0.011 0.000 0.228 124 S C 1.827 176.485 174.600 0.097 0.000 1.020 124 S CA 1.221 59.439 58.200 0.030 0.000 0.965 124 S CB -0.620 62.582 63.200 0.003 0.000 0.798 124 S HN 0.423 nan 8.310 nan 0.000 0.488 125 L N 1.630 122.915 121.223 0.104 0.000 2.046 125 L HA -0.144 4.189 4.340 -0.011 0.000 0.208 125 L C 2.626 179.644 176.870 0.246 0.000 1.077 125 L CA 1.898 56.867 54.840 0.214 0.000 0.747 125 L CB -0.675 41.504 42.059 0.200 0.000 0.896 125 L HN 0.332 nan 8.230 nan 0.000 0.432 126 D N -0.024 120.496 120.400 0.201 0.000 2.092 126 D HA -0.253 4.380 4.640 -0.011 0.000 0.193 126 D C 2.220 178.583 176.300 0.106 0.000 0.994 126 D CA 1.379 55.482 54.000 0.171 0.000 0.828 126 D CB 0.128 41.023 40.800 0.157 0.000 0.963 126 D HN 0.021 nan 8.370 nan 0.000 0.450 127 K N -0.995 119.461 120.400 0.093 0.000 2.074 127 K HA -0.197 4.117 4.320 -0.011 0.000 0.209 127 K C 1.973 178.632 176.600 0.098 0.000 1.048 127 K CA 1.345 57.674 56.287 0.071 0.000 0.926 127 K CB -0.378 32.158 32.500 0.060 0.000 0.713 127 K HN 0.193 nan 8.250 nan 0.000 0.444 128 F N 1.273 121.219 119.950 -0.006 0.000 2.102 128 F HA -0.160 4.359 4.527 -0.014 0.000 0.298 128 F C 1.509 177.290 175.800 -0.031 0.000 1.105 128 F CA 1.489 59.472 58.000 -0.027 0.000 1.239 128 F CB -0.339 38.639 39.000 -0.036 0.000 0.991 128 F HN -0.044 nan 8.300 nan 0.000 0.474 129 L N -0.002 121.080 121.223 -0.235 0.000 2.141 129 L HA -0.114 4.219 4.340 -0.011 0.000 0.209 129 L C 2.805 179.553 176.870 -0.202 0.000 1.094 129 L CA 0.984 55.635 54.840 -0.315 0.000 0.763 129 L CB -1.291 40.714 42.059 -0.089 0.000 0.908 129 L HN 0.250 nan 8.230 nan 0.000 0.437 130 A N 0.519 123.280 122.820 -0.100 0.000 1.940 130 A HA -0.253 4.061 4.320 -0.011 0.000 0.219 130 A C 2.029 179.539 177.584 -0.123 0.000 1.176 130 A CA 2.271 54.259 52.037 -0.081 0.000 0.631 130 A CB -0.718 18.262 19.000 -0.033 0.000 0.814 130 A HN 0.437 nan 8.150 nan 0.000 0.446 131 N N -0.371 118.246 118.700 -0.137 0.000 2.120 131 N HA -0.113 4.621 4.740 -0.011 0.000 0.188 131 N C 1.530 176.912 175.510 -0.213 0.000 1.024 131 N CA 1.554 54.520 53.050 -0.141 0.000 0.852 131 N CB -0.261 38.176 38.487 -0.083 0.000 1.003 131 N HN 0.263 nan 8.380 nan 0.000 0.424 132 V N -0.111 119.603 119.914 -0.332 0.000 2.229 132 V HA -0.206 3.908 4.120 -0.011 0.000 0.243 132 V C 2.146 178.059 176.094 -0.302 0.000 1.042 132 V CA 1.622 63.715 62.300 -0.345 0.000 1.000 132 V CB -0.927 30.613 31.823 -0.471 0.000 0.637 132 V HN 0.273 nan 8.190 nan 0.000 0.446 133 S N 0.056 115.582 115.700 -0.290 0.000 2.390 133 S HA -0.330 4.134 4.470 -0.011 0.000 0.234 133 S C 2.037 176.385 174.600 -0.420 0.000 1.063 133 S CA 2.423 60.399 58.200 -0.375 0.000 1.108 133 S CB -0.709 62.379 63.200 -0.187 0.000 0.975 133 S HN 0.724 nan 8.310 nan 0.000 0.442 134 T N 2.051 116.448 114.554 -0.262 0.000 2.635 134 T HA -0.120 4.223 4.350 -0.011 0.000 0.267 134 T C 1.939 176.502 174.700 -0.230 0.000 1.040 134 T CA 1.602 63.577 62.100 -0.208 0.000 1.156 134 T CB -0.669 68.118 68.868 -0.135 0.000 0.863 134 T HN 0.233 nan 8.240 nan 0.000 0.430 135 V N 1.654 121.439 119.914 -0.214 0.000 2.278 135 V HA -0.191 3.922 4.120 -0.011 0.000 0.251 135 V C 2.503 178.442 176.094 -0.260 0.000 1.062 135 V CA 1.699 63.883 62.300 -0.193 0.000 1.038 135 V CB -0.781 30.949 31.823 -0.155 0.000 0.646 135 V HN 0.456 nan 8.190 nan 0.000 0.447 136 L N 0.534 121.528 121.223 -0.382 0.000 2.275 136 L HA -0.112 4.221 4.340 -0.011 0.000 0.215 136 L C 2.365 178.844 176.870 -0.651 0.000 1.119 136 L CA 1.848 56.372 54.840 -0.527 0.000 0.790 136 L CB -0.755 40.829 42.059 -0.791 0.000 0.919 136 L HN 0.617 nan 8.230 nan 0.000 0.443 137 T N -6.218 107.981 114.554 -0.591 0.000 3.086 137 T HA 0.077 4.421 4.350 -0.011 0.000 0.250 137 T C 1.787 176.343 174.700 -0.240 0.000 1.074 137 T CA 0.265 62.148 62.100 -0.362 0.000 0.988 137 T CB 0.479 69.229 68.868 -0.197 0.000 0.988 137 T HN 0.001 nan 8.240 nan 0.000 0.530 138 S N 1.814 117.363 115.700 -0.251 0.000 2.380 138 S HA -0.084 4.380 4.470 -0.011 0.000 0.229 138 S C 1.798 176.284 174.600 -0.189 0.000 1.043 138 S CA 1.138 59.233 58.200 -0.174 0.000 1.038 138 S CB -0.220 62.889 63.200 -0.150 0.000 0.872 138 S HN 0.532 nan 8.310 nan 0.000 0.456 139 K N 0.281 120.471 120.400 -0.350 0.000 2.458 139 K HA 0.081 4.395 4.320 -0.011 0.000 0.194 139 K C -0.904 175.465 176.600 -0.384 0.000 1.024 139 K CA 0.067 56.141 56.287 -0.355 0.000 1.108 139 K CB 0.178 32.413 32.500 -0.442 0.000 0.846 139 K HN 0.387 nan 8.250 nan 0.000 0.518 140 Y N 2.288 122.522 120.300 -0.110 0.000 2.323 140 Y HA 0.196 4.742 4.550 -0.007 0.000 0.331 140 Y C 0.516 176.391 175.900 -0.042 0.000 1.092 140 Y CA -1.364 56.700 58.100 -0.060 0.000 1.150 140 Y CB 0.642 39.074 38.460 -0.047 0.000 1.200 140 Y HN 0.185 nan 8.280 nan 0.000 0.472 141 R N 0.000 120.574 120.500 0.123 0.000 2.786 141 R HA 0.000 4.334 4.340 -0.011 0.000 0.208 141 R CA 0.000 56.136 56.100 0.060 0.000 0.921 141 R CB 0.000 30.327 30.300 0.046 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535