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 1bbb_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 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 2 L N 3.730 124.965 121.223 0.019 0.000 2.371 2 L HA 0.666 5.000 4.340 -0.010 0.000 0.272 2 L C 0.905 177.784 176.870 0.016 0.000 1.124 2 L CA 0.740 55.598 54.840 0.031 0.000 0.816 2 L CB 1.736 43.828 42.059 0.055 0.000 1.129 2 L HN 0.974 nan 8.230 nan 0.000 0.448 3 S N 3.229 118.936 115.700 0.012 0.000 2.669 3 S HA 0.488 4.952 4.470 -0.010 0.000 0.270 3 S C -1.940 172.662 174.600 0.002 0.000 1.225 3 S CA -1.111 57.091 58.200 0.004 0.000 0.991 3 S CB 0.805 64.005 63.200 0.001 0.000 0.987 3 S HN 0.504 nan 8.310 nan 0.000 0.552 4 P HA -0.018 nan 4.420 nan 0.000 0.216 4 P C 1.426 178.721 177.300 -0.007 0.000 1.150 4 P CA 1.748 64.845 63.100 -0.005 0.000 0.837 4 P CB -0.279 31.417 31.700 -0.005 0.000 0.786 5 A N -0.219 122.597 122.820 -0.006 0.000 1.969 5 A HA -0.179 4.134 4.320 -0.010 0.000 0.218 5 A C 2.000 179.580 177.584 -0.007 0.000 1.169 5 A CA 1.724 53.757 52.037 -0.007 0.000 0.635 5 A CB -1.268 17.728 19.000 -0.007 0.000 0.810 5 A HN 0.065 nan 8.150 nan 0.000 0.445 6 D N 0.123 120.521 120.400 -0.003 0.000 2.117 6 D HA -0.131 4.503 4.640 -0.010 0.000 0.197 6 D C 1.887 178.177 176.300 -0.017 0.000 0.987 6 D CA 1.394 55.396 54.000 0.003 0.000 0.829 6 D CB -0.246 40.567 40.800 0.022 0.000 0.961 6 D HN 0.494 nan 8.370 nan 0.000 0.460 7 K N 0.011 120.399 120.400 -0.019 0.000 2.103 7 K HA -0.083 4.231 4.320 -0.010 0.000 0.207 7 K C 2.169 178.737 176.600 -0.054 0.000 1.048 7 K CA 1.257 57.518 56.287 -0.044 0.000 0.930 7 K CB -0.167 32.316 32.500 -0.028 0.000 0.716 7 K HN 0.052 nan 8.250 nan 0.000 0.444 8 T N 0.970 115.505 114.554 -0.031 0.000 2.737 8 T HA -0.104 4.240 4.350 -0.010 0.000 0.265 8 T C 1.536 176.225 174.700 -0.019 0.000 1.038 8 T CA 1.404 63.490 62.100 -0.023 0.000 1.144 8 T CB -0.347 68.514 68.868 -0.013 0.000 0.866 8 T HN 0.328 nan 8.240 nan 0.000 0.434 9 N N 0.412 119.102 118.700 -0.017 0.000 2.069 9 N HA -0.102 4.632 4.740 -0.010 0.000 0.191 9 N C 1.878 177.385 175.510 -0.006 0.000 1.031 9 N CA 0.990 54.037 53.050 -0.006 0.000 0.852 9 N CB -0.193 38.292 38.487 -0.004 0.000 1.018 9 N HN 0.108 nan 8.380 nan 0.000 0.423 10 V N 1.627 121.507 119.914 -0.056 0.000 2.295 10 V HA -0.232 3.882 4.120 -0.010 0.000 0.246 10 V C 2.069 178.127 176.094 -0.061 0.000 1.049 10 V CA 1.638 63.860 62.300 -0.130 0.000 1.024 10 V CB -0.401 31.183 31.823 -0.399 0.000 0.648 10 V HN 0.269 nan 8.190 nan 0.000 0.447 11 K N 0.164 120.522 120.400 -0.071 0.000 2.032 11 K HA -0.182 4.132 4.320 -0.010 0.000 0.209 11 K C 2.297 178.928 176.600 0.053 0.000 1.048 11 K CA 1.618 57.901 56.287 -0.006 0.000 0.927 11 K CB -0.456 32.028 32.500 -0.026 0.000 0.712 11 K HN 0.485 nan 8.250 nan 0.000 0.441 12 A N 1.419 124.259 122.820 0.033 0.000 1.873 12 A HA -0.107 4.207 4.320 -0.010 0.000 0.215 12 A C 2.383 180.006 177.584 0.065 0.000 1.186 12 A CA 1.857 53.918 52.037 0.040 0.000 0.616 12 A CB -0.758 18.257 19.000 0.025 0.000 0.823 12 A HN 0.341 nan 8.150 nan 0.000 0.442 13 A N -1.684 121.190 122.820 0.090 0.000 1.902 13 A HA -0.183 4.131 4.320 -0.010 0.000 0.217 13 A C 2.142 179.814 177.584 0.147 0.000 1.181 13 A CA 1.291 53.403 52.037 0.126 0.000 0.623 13 A CB -0.901 18.195 19.000 0.160 0.000 0.818 13 A HN 0.819 nan 8.150 nan 0.000 0.443 14 W N 0.744 122.044 121.300 0.001 0.000 2.374 14 W HA -0.126 4.528 4.660 -0.009 0.000 0.288 14 W C 2.078 178.608 176.519 0.018 0.000 1.218 14 W CA 1.283 58.635 57.345 0.011 0.000 1.245 14 W CB -0.280 29.153 29.460 -0.045 0.000 1.126 14 W HN 0.417 nan 8.180 nan 0.000 0.545 15 G N 0.875 109.715 108.800 0.068 0.000 2.421 15 G HA2 -0.278 3.676 3.960 -0.010 0.000 0.216 15 G HA3 -0.278 3.676 3.960 -0.010 0.000 0.216 15 G C 1.573 176.438 174.900 -0.060 0.000 1.171 15 G CA 0.777 45.879 45.100 0.002 0.000 0.775 15 G HN 0.061 nan 8.290 nan 0.000 0.543 16 K N 0.402 120.780 120.400 -0.037 0.000 2.211 16 K HA 0.028 4.342 4.320 -0.010 0.000 0.203 16 K C 2.558 179.119 176.600 -0.066 0.000 1.050 16 K CA 0.479 56.750 56.287 -0.027 0.000 0.945 16 K CB -0.601 31.909 32.500 0.016 0.000 0.732 16 K HN 0.296 nan 8.250 nan 0.000 0.451 17 V N 0.817 120.616 119.914 -0.192 0.000 2.261 17 V HA -0.207 3.907 4.120 -0.010 0.000 0.246 17 V C 2.043 177.945 176.094 -0.320 0.000 1.047 17 V CA 1.961 64.079 62.300 -0.303 0.000 1.015 17 V CB -1.225 30.137 31.823 -0.768 0.000 0.642 17 V HN 0.569 nan 8.190 nan 0.000 0.446 18 G N 0.420 108.999 108.800 -0.370 0.000 2.693 18 G HA2 -0.457 3.497 3.960 -0.010 0.000 0.354 18 G HA3 -0.457 3.497 3.960 -0.010 0.000 0.354 18 G C 1.418 176.139 174.900 -0.299 0.000 1.207 18 G CA 1.598 46.539 45.100 -0.265 0.000 0.958 18 G HN 1.129 nan 8.290 nan 0.000 0.560 19 A N -1.240 121.396 122.820 -0.306 0.000 2.032 19 A HA -0.092 4.222 4.320 -0.010 0.000 0.221 19 A C 1.892 179.108 177.584 -0.612 0.000 1.165 19 A CA 2.307 54.087 52.037 -0.428 0.000 0.645 19 A CB -0.588 18.119 19.000 -0.488 0.000 0.807 19 A HN 0.784 nan 8.150 nan 0.000 0.453 20 H N -1.180 117.601 119.070 -0.480 0.000 2.539 20 H HA 0.344 4.893 4.556 -0.011 0.000 0.269 20 H C 2.256 177.057 175.328 -0.878 0.000 0.980 20 H CA 0.524 56.121 56.048 -0.752 0.000 1.152 20 H CB -0.187 28.843 29.762 -1.220 0.000 1.407 20 H HN 0.558 nan 8.280 nan 0.000 0.564 21 A N 1.305 123.811 122.820 -0.524 0.000 1.915 21 A HA -0.238 4.076 4.320 -0.010 0.000 0.220 21 A C 2.754 180.267 177.584 -0.119 0.000 1.198 21 A CA 2.033 53.879 52.037 -0.319 0.000 0.647 21 A CB -1.248 17.668 19.000 -0.140 0.000 0.825 21 A HN 0.482 nan 8.150 nan 0.000 0.456 22 G N -0.703 108.026 108.800 -0.117 0.000 2.421 22 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.216 22 G HA3 -0.215 3.739 3.960 -0.010 0.000 0.216 22 G C 1.408 176.296 174.900 -0.020 0.000 1.171 22 G CA 1.052 46.128 45.100 -0.039 0.000 0.775 22 G HN 0.707 nan 8.290 nan 0.000 0.543 23 E N -0.375 119.780 120.200 -0.075 0.000 2.106 23 E HA -0.112 4.232 4.350 -0.010 0.000 0.192 23 E C 2.284 178.954 176.600 0.117 0.000 0.984 23 E CA 0.881 57.282 56.400 0.003 0.000 0.806 23 E CB -0.210 29.481 29.700 -0.016 0.000 0.750 23 E HN 0.482 nan 8.360 nan 0.000 0.458 24 Y N 0.703 120.946 120.300 -0.095 0.000 2.200 24 Y HA -0.031 4.513 4.550 -0.010 0.000 0.290 24 Y C 2.612 178.503 175.900 -0.016 0.000 1.137 24 Y CA 1.005 59.042 58.100 -0.105 0.000 1.163 24 Y CB -1.242 37.139 38.460 -0.131 0.000 0.988 24 Y HN 0.081 nan 8.280 nan 0.000 0.518 25 G N -0.389 108.524 108.800 0.189 0.000 2.402 25 G HA2 -0.166 3.787 3.960 -0.010 0.000 0.216 25 G HA3 -0.166 3.787 3.960 -0.010 0.000 0.216 25 G C 1.971 176.917 174.900 0.077 0.000 1.162 25 G CA 1.142 46.325 45.100 0.139 0.000 0.777 25 G HN 0.444 nan 8.290 nan 0.000 0.539 26 A N 0.740 123.604 122.820 0.073 0.000 1.902 26 A HA -0.064 4.250 4.320 -0.010 0.000 0.217 26 A C 2.159 179.750 177.584 0.012 0.000 1.181 26 A CA 2.060 54.126 52.037 0.049 0.000 0.623 26 A CB -0.477 18.554 19.000 0.051 0.000 0.818 26 A HN 0.488 nan 8.150 nan 0.000 0.443 27 E N -0.160 120.058 120.200 0.029 0.000 2.106 27 E HA -0.100 4.244 4.350 -0.010 0.000 0.192 27 E C 2.131 178.708 176.600 -0.038 0.000 0.984 27 E CA 0.947 57.350 56.400 0.004 0.000 0.806 27 E CB -0.260 29.471 29.700 0.051 0.000 0.750 27 E HN 0.527 nan 8.360 nan 0.000 0.458 28 A N 1.285 124.087 122.820 -0.030 0.000 1.908 28 A HA -0.176 4.138 4.320 -0.010 0.000 0.218 28 A C 2.218 179.708 177.584 -0.156 0.000 1.181 28 A CA 1.246 53.244 52.037 -0.066 0.000 0.627 28 A CB -0.708 18.283 19.000 -0.015 0.000 0.818 28 A HN 0.318 nan 8.150 nan 0.000 0.445 29 L N -0.994 120.108 121.223 -0.202 0.000 2.017 29 L HA -0.222 4.112 4.340 -0.010 0.000 0.208 29 L C 2.735 179.279 176.870 -0.544 0.000 1.073 29 L CA 1.971 56.522 54.840 -0.481 0.000 0.745 29 L CB -0.576 41.282 42.059 -0.335 0.000 0.894 29 L HN 0.609 nan 8.230 nan 0.000 0.432 30 E N 0.353 120.437 120.200 -0.194 0.000 2.085 30 E HA -0.250 4.094 4.350 -0.010 0.000 0.194 30 E C 2.353 178.910 176.600 -0.072 0.000 0.994 30 E CA 1.203 57.570 56.400 -0.054 0.000 0.801 30 E CB 0.094 29.746 29.700 -0.080 0.000 0.743 30 E HN 0.349 nan 8.360 nan 0.000 0.453 31 R N -0.035 120.402 120.500 -0.105 0.000 2.081 31 R HA -0.141 4.193 4.340 -0.010 0.000 0.235 31 R C 2.560 178.802 176.300 -0.097 0.000 1.131 31 R CA 1.770 57.815 56.100 -0.092 0.000 0.960 31 R CB -0.340 29.906 30.300 -0.090 0.000 0.856 31 R HN 0.343 nan 8.270 nan 0.000 0.436 32 M N 0.065 119.585 119.600 -0.133 0.000 2.086 32 M HA -0.170 4.304 4.480 -0.010 0.000 0.261 32 M C 1.460 177.774 176.300 0.023 0.000 1.067 32 M CA 1.787 57.072 55.300 -0.026 0.000 1.116 32 M CB -0.060 32.426 32.600 -0.190 0.000 1.348 32 M HN 0.006 nan 8.290 nan 0.000 0.407 33 F N 0.761 120.717 119.950 0.009 0.000 2.126 33 F HA -0.209 4.312 4.527 -0.010 0.000 0.299 33 F C 2.162 177.950 175.800 -0.020 0.000 1.096 33 F CA 1.332 59.327 58.000 -0.007 0.000 1.255 33 F CB -1.217 37.745 39.000 -0.064 0.000 0.997 33 F HN 0.157 nan 8.300 nan 0.000 0.479 34 L N -1.225 120.068 121.223 0.115 0.000 2.044 34 L HA -0.176 4.158 4.340 -0.010 0.000 0.205 34 L C 2.451 179.263 176.870 -0.096 0.000 1.075 34 L CA 1.388 56.237 54.840 0.015 0.000 0.747 34 L CB -0.777 41.277 42.059 -0.008 0.000 0.903 34 L HN 0.049 nan 8.230 nan 0.000 0.435 35 S N -0.826 114.723 115.700 -0.252 0.000 2.406 35 S HA 0.008 4.472 4.470 -0.010 0.000 0.228 35 S C 0.246 174.387 174.600 -0.765 0.000 1.020 35 S CA 0.874 58.693 58.200 -0.636 0.000 0.965 35 S CB 0.026 62.581 63.200 -1.075 0.000 0.798 35 S HN 0.195 nan 8.310 nan 0.000 0.488 36 F N 0.516 120.512 119.950 0.077 0.000 2.660 36 F HA 0.399 4.934 4.527 0.013 0.000 0.352 36 F C -2.386 173.485 175.800 0.119 0.000 1.257 36 F CA -2.571 55.479 58.000 0.084 0.000 1.200 36 F CB 0.959 40.002 39.000 0.072 0.000 1.473 36 F HN -0.076 nan 8.300 nan 0.000 0.561 37 P HA -0.176 nan 4.420 nan 0.000 0.218 37 P C 1.800 179.213 177.300 0.187 0.000 1.146 37 P CA 1.718 64.919 63.100 0.169 0.000 0.813 37 P CB -0.134 31.624 31.700 0.097 0.000 0.778 38 T N -3.590 111.083 114.554 0.198 0.000 2.929 38 T HA -0.149 4.195 4.350 -0.010 0.000 0.271 38 T C 1.656 176.497 174.700 0.236 0.000 1.085 38 T CA 1.880 64.083 62.100 0.171 0.000 1.125 38 T CB -1.767 67.190 68.868 0.148 0.000 0.874 38 T HN 0.249 nan 8.240 nan 0.000 0.494 39 T N 0.095 114.843 114.554 0.324 0.000 2.962 39 T HA 0.048 4.392 4.350 -0.010 0.000 0.270 39 T C 1.797 176.824 174.700 0.545 0.000 1.088 39 T CA 0.665 63.035 62.100 0.449 0.000 1.127 39 T CB -0.455 68.652 68.868 0.397 0.000 0.883 39 T HN 0.462 nan 8.240 nan 0.000 0.493 40 K N 1.388 122.012 120.400 0.372 0.000 2.280 40 K HA -0.094 4.220 4.320 -0.010 0.000 0.202 40 K C 2.685 179.379 176.600 0.157 0.000 1.047 40 K CA 1.621 58.008 56.287 0.168 0.000 0.942 40 K CB -0.574 31.915 32.500 -0.018 0.000 0.739 40 K HN 0.699 nan 8.250 nan 0.000 0.457 41 T N -1.458 113.164 114.554 0.113 0.000 2.849 41 T HA -0.202 4.142 4.350 -0.010 0.000 0.270 41 T C 1.633 176.236 174.700 -0.162 0.000 1.066 41 T CA 1.055 63.115 62.100 -0.066 0.000 1.130 41 T CB -0.419 68.353 68.868 -0.160 0.000 0.864 41 T HN 0.221 nan 8.240 nan 0.000 0.481 42 Y N 0.263 120.563 120.300 -0.000 0.000 2.583 42 Y HA 0.341 4.883 4.550 -0.013 0.000 0.293 42 Y C 0.524 176.114 175.900 -0.517 0.000 1.157 42 Y CA -0.251 57.697 58.100 -0.253 0.000 1.315 42 Y CB -0.084 38.157 38.460 -0.364 0.000 1.021 42 Y HN 0.257 nan 8.280 nan 0.000 0.536 43 F N 0.348 120.258 119.950 -0.068 0.000 2.679 43 F HA 0.325 4.844 4.527 -0.014 0.000 0.354 43 F C -1.694 173.994 175.800 -0.186 0.000 1.423 43 F CA -2.447 55.357 58.000 -0.328 0.000 1.141 43 F CB 0.508 39.046 39.000 -0.770 0.000 1.168 43 F HN -0.118 nan 8.300 nan 0.000 0.530 44 P HA -0.204 nan 4.420 nan 0.000 0.220 44 P C 0.971 178.377 177.300 0.177 0.000 1.148 44 P CA 1.657 64.833 63.100 0.127 0.000 0.803 44 P CB -0.095 31.667 31.700 0.104 0.000 0.782 45 H N -3.016 116.154 119.070 0.166 0.000 2.524 45 H HA 0.274 4.824 4.556 -0.011 0.000 0.280 45 H C -0.224 175.266 175.328 0.270 0.000 1.018 45 H CA -0.733 55.424 56.048 0.182 0.000 1.165 45 H CB -0.856 29.004 29.762 0.164 0.000 1.411 45 H HN 0.013 nan 8.280 nan 0.000 0.569 46 F N 1.775 121.525 119.950 -0.334 0.000 2.425 46 F HA 0.228 4.752 4.527 -0.006 0.000 0.331 46 F C 0.265 175.959 175.800 -0.177 0.000 1.085 46 F CA -1.504 56.328 58.000 -0.280 0.000 1.028 46 F CB 1.617 40.422 39.000 -0.325 0.000 1.177 46 F HN 0.007 nan 8.300 nan 0.000 0.487 47 D N 3.161 123.527 120.400 -0.057 0.000 2.336 47 D HA 0.225 4.859 4.640 -0.010 0.000 0.249 47 D C 0.124 176.402 176.300 -0.037 0.000 1.213 47 D CA 0.214 54.185 54.000 -0.048 0.000 0.870 47 D CB 0.427 41.189 40.800 -0.063 0.000 1.076 47 D HN 0.478 nan 8.370 nan 0.000 0.483 48 L N 2.946 124.124 121.223 -0.075 0.000 2.791 48 L HA 0.146 4.480 4.340 -0.010 0.000 0.239 48 L C 0.963 177.801 176.870 -0.052 0.000 1.203 48 L CA -0.405 54.352 54.840 -0.139 0.000 1.002 48 L CB -0.456 41.378 42.059 -0.374 0.000 1.295 48 L HN 0.350 nan 8.230 nan 0.000 0.504 49 S N -2.454 113.237 115.700 -0.015 0.000 2.589 49 S HA -0.032 4.431 4.470 -0.010 0.000 0.265 49 S C 1.261 175.892 174.600 0.053 0.000 1.342 49 S CA -0.039 58.178 58.200 0.028 0.000 1.005 49 S CB 0.993 64.212 63.200 0.032 0.000 0.909 49 S HN 0.401 nan 8.310 nan 0.000 0.555 50 H N 2.349 121.432 119.070 0.022 0.000 2.306 50 H HA -0.142 4.408 4.556 -0.010 0.000 0.289 50 H C 1.894 177.244 175.328 0.037 0.000 1.081 50 H CA 2.622 58.689 56.048 0.032 0.000 1.163 50 H CB -0.911 28.865 29.762 0.022 0.000 1.357 50 H HN 0.781 nan 8.280 nan 0.000 0.524 51 G N -0.198 108.743 108.800 0.235 0.000 3.262 51 G HA2 0.005 3.959 3.960 -0.010 0.000 0.228 51 G HA3 0.005 3.959 3.960 -0.010 0.000 0.228 51 G C -0.078 174.858 174.900 0.060 0.000 1.197 51 G CA 0.376 45.569 45.100 0.155 0.000 0.819 51 G HN 0.563 nan 8.290 nan 0.000 0.531 52 S N 0.111 115.831 115.700 0.033 0.000 2.810 52 S HA 0.142 4.606 4.470 -0.010 0.000 0.329 52 S C 1.842 176.447 174.600 0.008 0.000 1.231 52 S CA 0.407 58.613 58.200 0.010 0.000 1.042 52 S CB 0.635 63.836 63.200 0.002 0.000 0.756 52 S HN 0.596 nan 8.310 nan 0.000 0.504 53 A N 4.683 127.498 122.820 -0.009 0.000 2.014 53 A HA -0.048 4.266 4.320 -0.010 0.000 0.218 53 A C 2.151 179.724 177.584 -0.019 0.000 1.163 53 A CA 1.367 53.400 52.037 -0.006 0.000 0.652 53 A CB -0.511 18.482 19.000 -0.012 0.000 0.808 53 A HN 0.949 nan 8.150 nan 0.000 0.449 54 Q N -0.483 119.268 119.800 -0.082 0.000 2.050 54 Q HA -0.131 4.203 4.340 -0.010 0.000 0.202 54 Q C 2.103 178.123 176.000 0.033 0.000 0.980 54 Q CA 1.805 57.496 55.803 -0.186 0.000 0.840 54 Q CB -0.301 28.099 28.738 -0.562 0.000 0.898 54 Q HN 0.491 nan 8.270 nan 0.000 0.424 55 V N 0.778 120.759 119.914 0.112 0.000 2.427 55 V HA -0.249 3.865 4.120 -0.010 0.000 0.248 55 V C 2.133 178.338 176.094 0.185 0.000 1.051 55 V CA 1.728 64.172 62.300 0.239 0.000 1.048 55 V CB -0.390 31.544 31.823 0.185 0.000 0.666 55 V HN 0.214 nan 8.190 nan 0.000 0.456 56 K N 0.946 121.408 120.400 0.104 0.000 2.026 56 K HA -0.098 4.215 4.320 -0.010 0.000 0.208 56 K C 2.106 178.762 176.600 0.094 0.000 1.048 56 K CA 1.649 57.984 56.287 0.079 0.000 0.929 56 K CB -1.037 31.491 32.500 0.047 0.000 0.713 56 K HN 0.434 nan 8.250 nan 0.000 0.439 57 G N -1.280 107.580 108.800 0.100 0.000 2.408 57 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.217 57 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.217 57 G C 1.412 176.410 174.900 0.164 0.000 1.150 57 G CA 1.159 46.323 45.100 0.105 0.000 0.776 57 G HN 0.430 nan 8.290 nan 0.000 0.542 58 H N 0.514 119.682 119.070 0.164 0.000 2.389 58 H HA 0.044 4.593 4.556 -0.012 0.000 0.299 58 H C 2.726 178.154 175.328 0.168 0.000 1.081 58 H CA 1.617 57.806 56.048 0.237 0.000 1.345 58 H CB -0.365 29.644 29.762 0.411 0.000 1.393 58 H HN 0.250 nan 8.280 nan 0.000 0.520 59 G N 0.332 109.233 108.800 0.169 0.000 2.442 59 G HA2 -0.327 3.627 3.960 -0.010 0.000 0.219 59 G HA3 -0.327 3.627 3.960 -0.010 0.000 0.219 59 G C 1.692 176.628 174.900 0.059 0.000 1.141 59 G CA 0.859 46.015 45.100 0.095 0.000 0.763 59 G HN 0.385 nan 8.290 nan 0.000 0.554 60 K N 0.432 120.863 120.400 0.050 0.000 2.026 60 K HA -0.083 4.231 4.320 -0.010 0.000 0.208 60 K C 2.546 179.164 176.600 0.030 0.000 1.048 60 K CA 1.339 57.649 56.287 0.039 0.000 0.929 60 K CB -0.156 32.364 32.500 0.034 0.000 0.713 60 K HN 0.224 nan 8.250 nan 0.000 0.439 61 K N 0.150 120.540 120.400 -0.017 0.000 2.032 61 K HA -0.133 4.181 4.320 -0.010 0.000 0.209 61 K C 2.061 178.643 176.600 -0.031 0.000 1.048 61 K CA 1.562 57.819 56.287 -0.050 0.000 0.927 61 K CB -0.199 32.213 32.500 -0.148 0.000 0.712 61 K HN -0.027 nan 8.250 nan 0.000 0.441 62 V N 1.512 121.389 119.914 -0.062 0.000 2.255 62 V HA -0.312 3.801 4.120 -0.010 0.000 0.247 62 V C 2.395 178.543 176.094 0.089 0.000 1.051 62 V CA 2.179 64.488 62.300 0.014 0.000 1.018 62 V CB -0.761 31.077 31.823 0.026 0.000 0.641 62 V HN 0.417 nan 8.190 nan 0.000 0.445 63 A N -0.208 122.696 122.820 0.140 0.000 1.908 63 A HA -0.272 4.041 4.320 -0.010 0.000 0.218 63 A C 1.979 179.715 177.584 0.252 0.000 1.181 63 A CA 2.136 54.335 52.037 0.271 0.000 0.627 63 A CB -0.714 18.426 19.000 0.233 0.000 0.818 63 A HN 0.562 nan 8.150 nan 0.000 0.445 64 D N 0.066 120.557 120.400 0.151 0.000 2.123 64 D HA -0.068 4.565 4.640 -0.010 0.000 0.196 64 D C 2.203 178.568 176.300 0.109 0.000 0.992 64 D CA 1.570 55.648 54.000 0.129 0.000 0.833 64 D CB -0.454 40.396 40.800 0.084 0.000 0.954 64 D HN 0.439 nan 8.370 nan 0.000 0.455 65 A N 0.501 123.368 122.820 0.078 0.000 1.930 65 A HA -0.099 4.215 4.320 -0.010 0.000 0.217 65 A C 2.378 179.976 177.584 0.024 0.000 1.175 65 A CA 0.819 52.887 52.037 0.051 0.000 0.627 65 A CB -0.697 18.329 19.000 0.045 0.000 0.815 65 A HN 0.204 nan 8.150 nan 0.000 0.443 66 L N -0.752 120.469 121.223 -0.004 0.000 2.046 66 L HA -0.155 4.179 4.340 -0.010 0.000 0.208 66 L C 2.771 179.489 176.870 -0.254 0.000 1.077 66 L CA 1.729 56.472 54.840 -0.162 0.000 0.747 66 L CB -0.988 40.890 42.059 -0.303 0.000 0.896 66 L HN 0.338 nan 8.230 nan 0.000 0.432 67 T N -0.691 113.842 114.554 -0.034 0.000 2.720 67 T HA -0.200 4.144 4.350 -0.010 0.000 0.268 67 T C 1.814 176.555 174.700 0.067 0.000 1.037 67 T CA 1.469 63.627 62.100 0.097 0.000 1.144 67 T CB -0.332 68.739 68.868 0.338 0.000 0.864 67 T HN 0.318 nan 8.240 nan 0.000 0.444 68 N N 1.166 119.928 118.700 0.103 0.000 2.084 68 N HA -0.097 4.636 4.740 -0.010 0.000 0.190 68 N C 2.144 177.789 175.510 0.225 0.000 1.030 68 N CA 1.508 54.666 53.050 0.180 0.000 0.849 68 N CB -0.259 38.303 38.487 0.124 0.000 1.012 68 N HN 0.398 nan 8.380 nan 0.000 0.423 69 A N 0.804 123.698 122.820 0.124 0.000 1.908 69 A HA -0.086 4.228 4.320 -0.010 0.000 0.218 69 A C 2.561 180.257 177.584 0.187 0.000 1.181 69 A CA 1.423 53.559 52.037 0.166 0.000 0.627 69 A CB -0.851 18.236 19.000 0.145 0.000 0.818 69 A HN 0.180 nan 8.150 nan 0.000 0.445 70 V N -0.234 119.698 119.914 0.030 0.000 2.343 70 V HA -0.260 3.854 4.120 -0.010 0.000 0.247 70 V C 3.012 179.062 176.094 -0.074 0.000 1.051 70 V CA 1.990 64.187 62.300 -0.171 0.000 1.036 70 V CB -1.107 30.505 31.823 -0.352 0.000 0.654 70 V HN 0.622 nan 8.190 nan 0.000 0.451 71 A N -1.055 121.747 122.820 -0.030 0.000 2.015 71 A HA -0.159 4.155 4.320 -0.010 0.000 0.219 71 A C 1.511 178.919 177.584 -0.293 0.000 1.163 71 A CA 1.453 53.413 52.037 -0.129 0.000 0.646 71 A CB -0.509 18.420 19.000 -0.118 0.000 0.806 71 A HN 0.749 nan 8.150 nan 0.000 0.448 72 H N -2.100 116.980 119.070 0.017 0.000 2.505 72 H HA 0.315 4.864 4.556 -0.011 0.000 0.260 72 H C 1.107 176.453 175.328 0.031 0.000 1.168 72 H CA 0.016 56.077 56.048 0.022 0.000 0.945 72 H CB 0.487 30.265 29.762 0.026 0.000 1.800 72 H HN 0.116 nan 8.280 nan 0.000 0.586 73 V N 0.260 120.227 119.914 0.088 0.000 2.453 73 V HA -0.250 3.864 4.120 -0.010 0.000 0.252 73 V C 1.252 177.389 176.094 0.070 0.000 1.068 73 V CA 2.216 64.572 62.300 0.092 0.000 1.070 73 V CB 0.073 31.911 31.823 0.026 0.000 0.664 73 V HN 0.579 nan 8.190 nan 0.000 0.461 74 D N -0.961 119.467 120.400 0.047 0.000 2.349 74 D HA 0.034 4.668 4.640 -0.010 0.000 0.215 74 D C 0.540 176.863 176.300 0.038 0.000 1.016 74 D CA 0.643 54.662 54.000 0.031 0.000 0.870 74 D CB 0.283 41.092 40.800 0.015 0.000 0.917 74 D HN 0.506 nan 8.370 nan 0.000 0.524 75 D N -0.298 120.144 120.400 0.071 0.000 2.952 75 D HA 0.178 4.812 4.640 -0.010 0.000 0.373 75 D C 1.372 177.712 176.300 0.066 0.000 1.360 75 D CA -0.074 53.968 54.000 0.070 0.000 0.788 75 D CB 0.165 41.036 40.800 0.118 0.000 1.192 75 D HN -0.158 nan 8.370 nan 0.000 0.462 76 M N 0.011 119.632 119.600 0.035 0.000 2.099 76 M HA 0.014 4.488 4.480 -0.010 0.000 0.262 76 M C -0.773 175.515 176.300 -0.020 0.000 1.067 76 M CA 1.482 56.790 55.300 0.013 0.000 1.124 76 M CB -1.118 31.481 32.600 -0.002 0.000 1.353 76 M HN 0.082 nan 8.290 nan 0.000 0.410 77 P HA -0.142 nan 4.420 nan 0.000 0.215 77 P C 0.857 178.208 177.300 0.085 0.000 1.157 77 P CA 1.353 64.383 63.100 -0.117 0.000 0.874 77 P CB -0.276 31.208 31.700 -0.360 0.000 0.790 78 N N -0.564 118.160 118.700 0.040 0.000 2.080 78 N HA -0.109 4.625 4.740 -0.010 0.000 0.189 78 N C 1.799 177.308 175.510 -0.002 0.000 1.036 78 N CA 1.650 54.729 53.050 0.047 0.000 0.846 78 N CB -1.073 37.430 38.487 0.027 0.000 1.015 78 N HN 0.040 nan 8.380 nan 0.000 0.423 79 A N 1.144 123.925 122.820 -0.065 0.000 1.908 79 A HA -0.050 4.264 4.320 -0.010 0.000 0.218 79 A C 2.057 179.592 177.584 -0.081 0.000 1.181 79 A CA 1.086 53.011 52.037 -0.187 0.000 0.627 79 A CB -0.602 18.225 19.000 -0.289 0.000 0.818 79 A HN 0.261 nan 8.150 nan 0.000 0.445 80 L N 0.751 121.973 121.223 -0.001 0.000 2.628 80 L HA 0.007 4.341 4.340 -0.010 0.000 0.229 80 L C 2.390 179.310 176.870 0.084 0.000 1.137 80 L CA 0.562 55.424 54.840 0.037 0.000 0.909 80 L CB -0.219 41.860 42.059 0.033 0.000 1.137 80 L HN 0.560 nan 8.230 nan 0.000 0.470 81 S N 0.948 116.705 115.700 0.095 0.000 2.372 81 S HA -0.318 4.146 4.470 -0.010 0.000 0.227 81 S C 2.206 176.793 174.600 -0.021 0.000 1.044 81 S CA 1.311 59.541 58.200 0.050 0.000 1.050 81 S CB -0.458 62.762 63.200 0.033 0.000 0.901 81 S HN 0.418 nan 8.310 nan 0.000 0.447 82 A N 1.808 124.627 122.820 -0.001 0.000 1.933 82 A HA 0.129 4.443 4.320 -0.010 0.000 0.218 82 A C 2.365 179.973 177.584 0.040 0.000 1.175 82 A CA 1.478 53.514 52.037 -0.000 0.000 0.628 82 A CB -0.807 18.197 19.000 0.007 0.000 0.814 82 A HN 0.558 nan 8.150 nan 0.000 0.444 83 L N -0.742 120.531 121.223 0.084 0.000 2.156 83 L HA -0.109 4.225 4.340 -0.010 0.000 0.208 83 L C 2.907 179.920 176.870 0.238 0.000 1.095 83 L CA 1.288 56.242 54.840 0.190 0.000 0.770 83 L CB -0.361 41.805 42.059 0.179 0.000 0.914 83 L HN 0.545 nan 8.230 nan 0.000 0.439 84 S N 0.041 115.811 115.700 0.116 0.000 2.368 84 S HA -0.249 4.215 4.470 -0.010 0.000 0.225 84 S C 1.760 176.390 174.600 0.050 0.000 1.030 84 S CA 1.803 60.051 58.200 0.080 0.000 0.999 84 S CB -0.198 63.036 63.200 0.058 0.000 0.844 84 S HN 0.507 nan 8.310 nan 0.000 0.459 85 D N 1.031 121.424 120.400 -0.013 0.000 2.106 85 D HA -0.133 4.501 4.640 -0.010 0.000 0.191 85 D C 2.037 178.367 176.300 0.050 0.000 0.997 85 D CA 1.525 55.516 54.000 -0.016 0.000 0.834 85 D CB -0.669 40.086 40.800 -0.075 0.000 0.956 85 D HN 0.431 nan 8.370 nan 0.000 0.448 86 L N -0.502 120.747 121.223 0.043 0.000 1.989 86 L HA -0.227 4.107 4.340 -0.010 0.000 0.211 86 L C 2.233 179.085 176.870 -0.031 0.000 1.071 86 L CA 1.975 56.806 54.840 -0.016 0.000 0.749 86 L CB -0.533 41.482 42.059 -0.073 0.000 0.890 86 L HN 0.247 nan 8.230 nan 0.000 0.431 87 H N -1.013 118.108 119.070 0.086 0.000 2.403 87 H HA 0.042 4.592 4.556 -0.009 0.000 0.298 87 H C 2.054 177.441 175.328 0.099 0.000 1.059 87 H CA 1.289 57.410 56.048 0.121 0.000 1.363 87 H CB 0.032 29.940 29.762 0.243 0.000 1.410 87 H HN 0.453 nan 8.280 nan 0.000 0.528 88 A N -0.550 122.376 122.820 0.178 0.000 1.887 88 A HA -0.069 4.245 4.320 -0.010 0.000 0.212 88 A C 1.862 179.480 177.584 0.056 0.000 1.198 88 A CA 1.287 53.378 52.037 0.091 0.000 0.628 88 A CB -0.423 18.607 19.000 0.050 0.000 0.847 88 A HN 0.473 nan 8.150 nan 0.000 0.449 89 H N -0.915 118.160 119.070 0.008 0.000 2.370 89 H HA 0.132 4.682 4.556 -0.009 0.000 0.304 89 H C 2.138 177.463 175.328 -0.004 0.000 1.055 89 H CA 1.683 57.726 56.048 -0.009 0.000 1.373 89 H CB 0.151 29.892 29.762 -0.035 0.000 1.423 89 H HN 0.406 nan 8.280 nan 0.000 0.533 90 K N 0.092 120.589 120.400 0.162 0.000 2.029 90 K HA 0.002 4.316 4.320 -0.010 0.000 0.205 90 K C 1.829 178.455 176.600 0.043 0.000 1.042 90 K CA 1.015 57.354 56.287 0.087 0.000 0.949 90 K CB 0.089 32.609 32.500 0.034 0.000 0.740 90 K HN 0.236 nan 8.250 nan 0.000 0.442 91 L N 0.386 121.627 121.223 0.029 0.000 2.270 91 L HA 0.121 4.455 4.340 -0.010 0.000 0.210 91 L C 0.395 177.336 176.870 0.120 0.000 1.104 91 L CA 0.221 55.090 54.840 0.048 0.000 0.804 91 L CB -0.130 41.919 42.059 -0.017 0.000 0.937 91 L HN 0.221 nan 8.230 nan 0.000 0.450 92 R N 0.048 120.609 120.500 0.102 0.000 3.264 92 R HA -0.132 4.202 4.340 -0.010 0.000 0.251 92 R C -0.615 175.801 176.300 0.193 0.000 0.971 92 R CA -0.155 56.011 56.100 0.109 0.000 0.658 92 R CB -1.958 28.380 30.300 0.062 0.000 1.095 92 R HN 0.046 nan 8.270 nan 0.000 0.443 93 V N 1.111 121.135 119.914 0.183 0.000 2.585 93 V HA -0.017 4.097 4.120 -0.010 0.000 0.296 93 V C 1.127 177.332 176.094 0.184 0.000 1.035 93 V CA -0.052 62.305 62.300 0.096 0.000 1.084 93 V CB 1.019 32.826 31.823 -0.027 0.000 0.953 93 V HN 0.233 nan 8.190 nan 0.000 0.483 94 D N 6.962 127.481 120.400 0.198 0.000 2.425 94 D HA 0.082 4.715 4.640 -0.010 0.000 0.247 94 D C -1.517 174.894 176.300 0.185 0.000 1.147 94 D CA -1.620 52.482 54.000 0.169 0.000 0.879 94 D CB 1.919 42.824 40.800 0.175 0.000 1.179 94 D HN 0.239 nan 8.370 nan 0.000 0.456 95 P HA -0.160 nan 4.420 nan 0.000 0.218 95 P C 1.539 178.946 177.300 0.179 0.000 1.146 95 P CA 0.343 63.557 63.100 0.191 0.000 0.813 95 P CB 0.244 31.970 31.700 0.043 0.000 0.778 96 V N -0.013 119.957 119.914 0.093 0.000 2.490 96 V HA -0.291 3.823 4.120 -0.010 0.000 0.250 96 V C 1.661 177.751 176.094 -0.007 0.000 1.061 96 V CA 2.194 64.512 62.300 0.030 0.000 1.064 96 V CB -1.260 30.566 31.823 0.005 0.000 0.670 96 V HN 0.114 nan 8.190 nan 0.000 0.461 97 N N -0.468 118.226 118.700 -0.009 0.000 2.289 97 N HA -0.136 4.598 4.740 -0.010 0.000 0.184 97 N C 1.537 176.899 175.510 -0.245 0.000 1.016 97 N CA 1.663 54.623 53.050 -0.151 0.000 0.872 97 N CB -0.294 38.045 38.487 -0.247 0.000 0.973 97 N HN 0.551 nan 8.380 nan 0.000 0.433 98 F N 1.212 121.101 119.950 -0.102 0.000 2.259 98 F HA 0.009 4.522 4.527 -0.024 0.000 0.298 98 F C 2.028 177.777 175.800 -0.086 0.000 1.088 98 F CA 0.871 58.810 58.000 -0.101 0.000 1.358 98 F CB -0.071 38.862 39.000 -0.112 0.000 1.040 98 F HN -0.069 nan 8.300 nan 0.000 0.505 99 K N 0.278 120.716 120.400 0.064 0.000 2.097 99 K HA -0.106 4.208 4.320 -0.010 0.000 0.205 99 K C 1.986 178.559 176.600 -0.044 0.000 1.050 99 K CA 1.178 57.469 56.287 0.006 0.000 0.938 99 K CB -0.368 32.114 32.500 -0.029 0.000 0.718 99 K HN 0.283 nan 8.250 nan 0.000 0.442 100 L N 0.523 121.650 121.223 -0.159 0.000 2.027 100 L HA -0.179 4.155 4.340 -0.010 0.000 0.206 100 L C 2.431 179.280 176.870 -0.034 0.000 1.074 100 L CA 0.616 55.295 54.840 -0.269 0.000 0.745 100 L CB -0.504 41.247 42.059 -0.514 0.000 0.898 100 L HN 0.153 nan 8.230 nan 0.000 0.433 101 L N -0.405 120.772 121.223 -0.077 0.000 2.046 101 L HA -0.149 4.185 4.340 -0.010 0.000 0.208 101 L C 2.611 179.485 176.870 0.006 0.000 1.077 101 L CA 1.715 56.519 54.840 -0.060 0.000 0.747 101 L CB -0.545 41.423 42.059 -0.151 0.000 0.896 101 L HN 0.084 nan 8.230 nan 0.000 0.432 102 S N -1.255 114.466 115.700 0.035 0.000 2.359 102 S HA -0.290 4.174 4.470 -0.010 0.000 0.224 102 S C 1.944 176.614 174.600 0.117 0.000 1.035 102 S CA 1.522 59.768 58.200 0.076 0.000 1.018 102 S CB -0.672 62.577 63.200 0.082 0.000 0.876 102 S HN 0.770 nan 8.310 nan 0.000 0.448 103 H N 0.672 119.773 119.070 0.051 0.000 2.321 103 H HA -0.073 4.480 4.556 -0.004 0.000 0.300 103 H C 2.138 177.515 175.328 0.081 0.000 1.087 103 H CA 1.815 57.913 56.048 0.084 0.000 1.319 103 H CB -0.817 28.997 29.762 0.087 0.000 1.379 103 H HN 0.367 nan 8.280 nan 0.000 0.501 104 C N 0.098 119.352 119.300 -0.077 0.000 2.422 104 C HA -0.077 4.377 4.460 -0.010 0.000 0.279 104 C C 2.787 177.701 174.990 -0.127 0.000 1.305 104 C CA 0.629 59.566 59.018 -0.135 0.000 1.757 104 C CB -1.156 26.578 27.740 -0.009 0.000 1.962 104 C HN 0.559 nan 8.230 nan 0.000 0.499 105 L N 0.510 121.705 121.223 -0.046 0.000 2.027 105 L HA -0.036 4.298 4.340 -0.010 0.000 0.206 105 L C 2.340 179.194 176.870 -0.027 0.000 1.074 105 L CA 1.710 56.558 54.840 0.013 0.000 0.745 105 L CB -1.221 40.895 42.059 0.096 0.000 0.898 105 L HN 0.324 nan 8.230 nan 0.000 0.433 106 L N -1.872 119.332 121.223 -0.031 0.000 2.083 106 L HA -0.214 4.120 4.340 -0.010 0.000 0.209 106 L C 2.446 179.103 176.870 -0.355 0.000 1.083 106 L CA 0.728 55.529 54.840 -0.065 0.000 0.752 106 L CB -0.631 41.484 42.059 0.092 0.000 0.899 106 L HN 0.066 nan 8.230 nan 0.000 0.433 107 V N -0.504 119.200 119.914 -0.349 0.000 2.343 107 V HA -0.273 3.841 4.120 -0.010 0.000 0.247 107 V C 2.554 178.435 176.094 -0.355 0.000 1.051 107 V CA 2.315 64.385 62.300 -0.384 0.000 1.036 107 V CB -0.690 30.912 31.823 -0.368 0.000 0.654 107 V HN 0.487 nan 8.190 nan 0.000 0.451 108 T N 0.306 114.699 114.554 -0.268 0.000 2.708 108 T HA -0.146 4.198 4.350 -0.010 0.000 0.266 108 T C 1.868 176.381 174.700 -0.312 0.000 1.037 108 T CA 1.346 63.316 62.100 -0.217 0.000 1.146 108 T CB -0.297 68.485 68.868 -0.143 0.000 0.865 108 T HN 0.153 nan 8.240 nan 0.000 0.435 109 L N 1.197 122.215 121.223 -0.341 0.000 2.046 109 L HA 0.096 4.430 4.340 -0.010 0.000 0.208 109 L C 2.811 179.373 176.870 -0.515 0.000 1.077 109 L CA 1.503 56.135 54.840 -0.347 0.000 0.747 109 L CB -1.402 40.592 42.059 -0.108 0.000 0.896 109 L HN 0.247 nan 8.230 nan 0.000 0.432 110 A N -0.828 121.438 122.820 -0.923 0.000 1.933 110 A HA -0.146 4.168 4.320 -0.010 0.000 0.218 110 A C 2.460 179.753 177.584 -0.486 0.000 1.175 110 A CA 1.772 53.195 52.037 -1.024 0.000 0.628 110 A CB -0.814 17.438 19.000 -1.246 0.000 0.814 110 A HN 0.396 nan 8.150 nan 0.000 0.444 111 A N -1.745 120.807 122.820 -0.447 0.000 1.930 111 A HA -0.127 4.187 4.320 -0.010 0.000 0.217 111 A C 2.049 179.326 177.584 -0.511 0.000 1.175 111 A CA 1.497 53.277 52.037 -0.429 0.000 0.627 111 A CB -0.638 18.088 19.000 -0.457 0.000 0.815 111 A HN 0.674 nan 8.150 nan 0.000 0.443 112 H N -1.685 117.172 119.070 -0.356 0.000 2.553 112 H HA 0.309 4.858 4.556 -0.011 0.000 0.276 112 H C 0.051 175.259 175.328 -0.199 0.000 0.979 112 H CA 0.543 56.400 56.048 -0.320 0.000 1.268 112 H CB 0.372 29.765 29.762 -0.615 0.000 1.450 112 H HN 0.292 nan 8.280 nan 0.000 0.527 113 L N 2.984 124.158 121.223 -0.082 0.000 2.784 113 L HA 0.186 4.520 4.340 -0.010 0.000 0.241 113 L C -1.650 175.231 176.870 0.018 0.000 1.352 113 L CA -1.294 53.543 54.840 -0.004 0.000 0.911 113 L CB 1.451 43.535 42.059 0.042 0.000 1.227 113 L HN -0.031 nan 8.230 nan 0.000 0.501 114 P HA -0.218 nan 4.420 nan 0.000 0.215 114 P C 1.453 178.800 177.300 0.078 0.000 1.153 114 P CA 1.488 64.602 63.100 0.024 0.000 0.853 114 P CB 0.489 32.178 31.700 -0.019 0.000 0.788 115 A N 0.661 123.514 122.820 0.055 0.000 1.930 115 A HA -0.161 4.153 4.320 -0.010 0.000 0.217 115 A C 2.061 179.690 177.584 0.075 0.000 1.175 115 A CA 1.498 53.568 52.037 0.056 0.000 0.627 115 A CB -0.830 18.191 19.000 0.036 0.000 0.815 115 A HN 0.145 nan 8.150 nan 0.000 0.443 116 E N -0.820 119.437 120.200 0.095 0.000 2.285 116 E HA -0.028 4.316 4.350 -0.010 0.000 0.194 116 E C 0.390 177.079 176.600 0.148 0.000 0.997 116 E CA 0.114 56.578 56.400 0.105 0.000 0.845 116 E CB -0.583 29.182 29.700 0.108 0.000 0.782 116 E HN 0.539 nan 8.360 nan 0.000 0.491 117 F N 3.853 123.811 119.950 0.012 0.000 2.668 117 F HA 0.057 4.576 4.527 -0.014 0.000 0.365 117 F C 0.451 176.277 175.800 0.042 0.000 1.165 117 F CA -0.413 57.595 58.000 0.014 0.000 1.344 117 F CB -0.591 38.390 39.000 -0.032 0.000 1.658 117 F HN -0.221 nan 8.300 nan 0.000 0.620 118 T N 0.013 114.528 114.554 -0.064 0.000 2.828 118 T HA 0.223 4.567 4.350 -0.010 0.000 0.290 118 T C -1.469 173.143 174.700 -0.147 0.000 1.019 118 T CA -1.583 60.481 62.100 -0.060 0.000 1.031 118 T CB 1.259 70.112 68.868 -0.026 0.000 1.001 118 T HN 0.060 nan 8.240 nan 0.000 0.531 119 P HA -0.138 nan 4.420 nan 0.000 0.216 119 P C 1.698 178.934 177.300 -0.106 0.000 1.157 119 P CA 1.886 64.938 63.100 -0.080 0.000 0.880 119 P CB -0.332 31.340 31.700 -0.047 0.000 0.791 120 A N -0.980 121.794 122.820 -0.077 0.000 1.930 120 A HA -0.144 4.170 4.320 -0.010 0.000 0.217 120 A C 2.322 179.868 177.584 -0.064 0.000 1.175 120 A CA 1.758 53.758 52.037 -0.062 0.000 0.627 120 A CB -1.616 17.361 19.000 -0.038 0.000 0.815 120 A HN 0.045 nan 8.150 nan 0.000 0.443 121 V N -0.575 119.286 119.914 -0.088 0.000 2.358 121 V HA -0.270 3.844 4.120 -0.010 0.000 0.246 121 V C 2.382 178.406 176.094 -0.117 0.000 1.047 121 V CA 2.171 64.424 62.300 -0.078 0.000 1.035 121 V CB -1.077 30.709 31.823 -0.062 0.000 0.658 121 V HN 0.856 nan 8.190 nan 0.000 0.452 122 H N 0.356 119.146 119.070 -0.467 0.000 2.319 122 H HA -0.212 4.336 4.556 -0.013 0.000 0.299 122 H C 2.259 177.486 175.328 -0.169 0.000 1.092 122 H CA 1.575 57.279 56.048 -0.574 0.000 1.302 122 H CB 0.078 29.390 29.762 -0.749 0.000 1.373 122 H HN 0.415 nan 8.280 nan 0.000 0.497 123 A N 0.074 122.871 122.820 -0.038 0.000 1.877 123 A HA -0.174 4.140 4.320 -0.010 0.000 0.216 123 A C 2.605 180.206 177.584 0.028 0.000 1.186 123 A CA 1.819 53.827 52.037 -0.049 0.000 0.620 123 A CB -0.823 18.128 19.000 -0.083 0.000 0.822 123 A HN 0.500 nan 8.150 nan 0.000 0.443 124 S N -0.191 115.527 115.700 0.030 0.000 2.368 124 S HA -0.080 4.384 4.470 -0.010 0.000 0.225 124 S C 1.834 176.513 174.600 0.132 0.000 1.030 124 S CA 1.436 59.672 58.200 0.060 0.000 0.999 124 S CB -0.446 62.771 63.200 0.028 0.000 0.844 124 S HN 0.492 nan 8.310 nan 0.000 0.459 125 L N 1.036 122.357 121.223 0.164 0.000 2.093 125 L HA -0.158 4.176 4.340 -0.010 0.000 0.208 125 L C 2.345 179.387 176.870 0.287 0.000 1.085 125 L CA 1.448 56.453 54.840 0.276 0.000 0.755 125 L CB -0.569 41.666 42.059 0.293 0.000 0.904 125 L HN 0.302 nan 8.230 nan 0.000 0.435 126 D N 0.171 120.711 120.400 0.234 0.000 2.092 126 D HA -0.221 4.412 4.640 -0.010 0.000 0.193 126 D C 2.175 178.552 176.300 0.128 0.000 0.994 126 D CA 1.490 55.606 54.000 0.192 0.000 0.828 126 D CB 0.166 41.078 40.800 0.186 0.000 0.963 126 D HN 0.097 nan 8.370 nan 0.000 0.450 127 K N -0.848 119.622 120.400 0.116 0.000 2.057 127 K HA -0.134 4.179 4.320 -0.010 0.000 0.207 127 K C 2.043 178.704 176.600 0.102 0.000 1.049 127 K CA 1.016 57.352 56.287 0.083 0.000 0.931 127 K CB -0.354 32.191 32.500 0.075 0.000 0.714 127 K HN 0.213 nan 8.250 nan 0.000 0.440 128 F N 1.896 121.852 119.950 0.009 0.000 2.095 128 F HA -0.187 4.337 4.527 -0.005 0.000 0.298 128 F C 1.667 177.457 175.800 -0.018 0.000 1.104 128 F CA 1.433 59.426 58.000 -0.011 0.000 1.232 128 F CB -0.335 38.658 39.000 -0.013 0.000 0.987 128 F HN -0.107 nan 8.300 nan 0.000 0.475 129 L N -0.095 121.013 121.223 -0.192 0.000 2.141 129 L HA -0.139 4.195 4.340 -0.010 0.000 0.209 129 L C 2.786 179.537 176.870 -0.198 0.000 1.094 129 L CA 1.009 55.679 54.840 -0.284 0.000 0.763 129 L CB -1.181 40.853 42.059 -0.041 0.000 0.908 129 L HN 0.276 nan 8.230 nan 0.000 0.437 130 A N -0.655 122.104 122.820 -0.102 0.000 1.933 130 A HA -0.174 4.140 4.320 -0.010 0.000 0.218 130 A C 2.516 180.016 177.584 -0.140 0.000 1.175 130 A CA 1.994 53.981 52.037 -0.084 0.000 0.628 130 A CB -0.497 18.481 19.000 -0.036 0.000 0.814 130 A HN 0.353 nan 8.150 nan 0.000 0.444 131 S N -0.487 115.115 115.700 -0.162 0.000 2.368 131 S HA -0.113 4.350 4.470 -0.010 0.000 0.224 131 S C 1.905 176.362 174.600 -0.237 0.000 1.029 131 S CA 1.346 59.446 58.200 -0.166 0.000 0.988 131 S CB -0.419 62.718 63.200 -0.106 0.000 0.838 131 S HN 0.339 nan 8.310 nan 0.000 0.462 132 V N 1.715 121.409 119.914 -0.366 0.000 2.295 132 V HA -0.174 3.940 4.120 -0.010 0.000 0.246 132 V C 2.433 178.356 176.094 -0.285 0.000 1.049 132 V CA 1.915 64.000 62.300 -0.357 0.000 1.024 132 V CB -0.918 30.603 31.823 -0.502 0.000 0.648 132 V HN 0.425 nan 8.190 nan 0.000 0.447 133 S N -0.380 115.159 115.700 -0.269 0.000 2.370 133 S HA -0.226 4.238 4.470 -0.010 0.000 0.226 133 S C 2.077 176.408 174.600 -0.448 0.000 1.033 133 S CA 2.027 60.011 58.200 -0.359 0.000 1.011 133 S CB -0.472 62.633 63.200 -0.159 0.000 0.852 133 S HN 0.694 nan 8.310 nan 0.000 0.457 134 T N 2.053 116.438 114.554 -0.281 0.000 2.746 134 T HA -0.070 4.274 4.350 -0.010 0.000 0.267 134 T C 1.935 176.509 174.700 -0.210 0.000 1.039 134 T CA 1.264 63.228 62.100 -0.226 0.000 1.142 134 T CB -0.442 68.331 68.868 -0.160 0.000 0.866 134 T HN 0.184 nan 8.240 nan 0.000 0.444 135 V N 1.600 121.394 119.914 -0.199 0.000 2.295 135 V HA -0.106 4.007 4.120 -0.010 0.000 0.246 135 V C 2.494 178.565 176.094 -0.038 0.000 1.049 135 V CA 1.454 63.684 62.300 -0.117 0.000 1.024 135 V CB -0.621 31.130 31.823 -0.121 0.000 0.648 135 V HN 0.459 nan 8.190 nan 0.000 0.447 136 L N 0.612 121.713 121.223 -0.204 0.000 2.201 136 L HA -0.103 4.231 4.340 -0.010 0.000 0.212 136 L C 2.392 179.082 176.870 -0.300 0.000 1.105 136 L CA 2.001 56.693 54.840 -0.246 0.000 0.775 136 L CB -0.943 40.878 42.059 -0.396 0.000 0.913 136 L HN 0.606 nan 8.230 nan 0.000 0.440 137 T N -5.051 109.249 114.554 -0.424 0.000 3.086 137 T HA 0.139 4.483 4.350 -0.010 0.000 0.250 137 T C 0.660 175.298 174.700 -0.103 0.000 1.074 137 T CA -0.277 61.641 62.100 -0.303 0.000 0.988 137 T CB 0.153 68.772 68.868 -0.414 0.000 0.988 137 T HN 0.041 nan 8.240 nan 0.000 0.530 138 S N 1.765 117.455 115.700 -0.017 0.000 2.501 138 S HA 0.510 4.974 4.470 -0.010 0.000 0.301 138 S C -0.593 174.100 174.600 0.155 0.000 1.096 138 S CA -1.150 57.098 58.200 0.080 0.000 1.063 138 S CB 1.538 64.796 63.200 0.096 0.000 1.042 138 S HN 0.407 nan 8.310 nan 0.000 0.494 139 K N 1.990 122.447 120.400 0.095 0.000 2.263 139 K HA 0.347 4.661 4.320 -0.010 0.000 0.272 139 K C -0.825 175.820 176.600 0.075 0.000 1.033 139 K CA -0.560 55.737 56.287 0.016 0.000 0.884 139 K CB 0.415 32.940 32.500 0.042 0.000 1.107 139 K HN 0.930 nan 8.250 nan 0.000 0.460 140 Y N -0.602 119.707 120.300 0.015 0.000 2.728 140 Y HA 0.393 4.936 4.550 -0.013 0.000 0.256 140 Y C 0.098 176.001 175.900 0.005 0.000 1.112 140 Y CA -1.034 57.068 58.100 0.003 0.000 1.240 140 Y CB 0.333 38.786 38.460 -0.011 0.000 1.337 140 Y HN 0.213 nan 8.280 nan 0.000 0.559 141 R N 0.000 120.365 120.500 -0.226 0.000 2.786 141 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 141 R CA 0.000 56.018 56.100 -0.136 0.000 0.921 141 R CB 0.000 30.168 30.300 -0.221 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535