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 2qss_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA 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 0.015 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 3.570 124.809 121.223 0.027 0.000 2.455 2 L HA 0.397 4.737 4.340 -0.001 0.000 0.272 2 L C 1.087 177.965 176.870 0.014 0.000 1.174 2 L CA 0.745 55.603 54.840 0.030 0.000 0.869 2 L CB 0.993 43.081 42.059 0.049 0.000 1.130 2 L HN 0.586 nan 8.230 nan 0.000 0.474 3 S N 2.402 118.107 115.700 0.009 0.000 2.608 3 S HA 0.249 4.718 4.470 -0.001 0.000 0.261 3 S C 1.245 175.843 174.600 -0.002 0.000 1.314 3 S CA -0.180 58.021 58.200 0.002 0.000 0.992 3 S CB 1.412 64.611 63.200 -0.001 0.000 0.935 3 S HN 0.691 nan 8.310 nan 0.000 0.564 4 A N 1.624 124.441 122.820 -0.005 0.000 1.917 4 A HA 0.021 4.341 4.320 -0.001 0.000 0.219 4 A C 2.445 180.023 177.584 -0.011 0.000 1.182 4 A CA 2.223 54.255 52.037 -0.008 0.000 0.633 4 A CB -1.799 17.196 19.000 -0.008 0.000 0.819 4 A HN 1.399 nan 8.150 nan 0.000 0.448 5 A N -0.244 122.571 122.820 -0.010 0.000 1.902 5 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 5 A C 1.805 179.380 177.584 -0.014 0.000 1.181 5 A CA 1.864 53.894 52.037 -0.011 0.000 0.623 5 A CB -0.596 18.398 19.000 -0.011 0.000 0.818 5 A HN 0.485 nan 8.150 nan 0.000 0.443 6 D N -0.157 120.237 120.400 -0.010 0.000 2.117 6 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 6 D C 1.926 178.212 176.300 -0.022 0.000 0.987 6 D CA 1.452 55.447 54.000 -0.007 0.000 0.829 6 D CB -0.267 40.540 40.800 0.011 0.000 0.961 6 D HN 0.495 nan 8.370 nan 0.000 0.460 7 K N 0.262 120.647 120.400 -0.024 0.000 2.097 7 K HA -0.056 4.264 4.320 -0.001 0.000 0.206 7 K C 2.190 178.758 176.600 -0.053 0.000 1.049 7 K CA 1.126 57.385 56.287 -0.046 0.000 0.933 7 K CB -0.301 32.179 32.500 -0.033 0.000 0.717 7 K HN 0.096 nan 8.250 nan 0.000 0.442 8 G N 1.342 110.122 108.800 -0.033 0.000 2.446 8 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.217 8 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.217 8 G C 1.144 176.029 174.900 -0.024 0.000 1.168 8 G CA 1.192 46.276 45.100 -0.025 0.000 0.771 8 G HN 0.341 nan 8.290 nan 0.000 0.551 9 N N -0.202 118.484 118.700 -0.024 0.000 2.120 9 N HA -0.095 4.645 4.740 -0.001 0.000 0.188 9 N C 2.225 177.724 175.510 -0.019 0.000 1.024 9 N CA 0.995 54.034 53.050 -0.017 0.000 0.852 9 N CB -0.069 38.405 38.487 -0.021 0.000 1.003 9 N HN 0.187 nan 8.380 nan 0.000 0.424 10 V N 1.506 121.381 119.914 -0.066 0.000 2.307 10 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 10 V C 1.997 178.036 176.094 -0.092 0.000 1.045 10 V CA 1.625 63.837 62.300 -0.146 0.000 1.024 10 V CB -0.364 31.240 31.823 -0.364 0.000 0.651 10 V HN 0.260 nan 8.190 nan 0.000 0.449 11 K N 0.265 120.618 120.400 -0.079 0.000 2.057 11 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 11 K C 2.300 178.928 176.600 0.046 0.000 1.049 11 K CA 1.432 57.708 56.287 -0.017 0.000 0.931 11 K CB -0.413 32.066 32.500 -0.035 0.000 0.714 11 K HN 0.469 nan 8.250 nan 0.000 0.440 12 A N 1.513 124.352 122.820 0.031 0.000 1.873 12 A HA -0.099 4.220 4.320 -0.001 0.000 0.215 12 A C 2.386 180.015 177.584 0.075 0.000 1.186 12 A CA 1.803 53.866 52.037 0.043 0.000 0.616 12 A CB -0.754 18.263 19.000 0.027 0.000 0.823 12 A HN 0.319 nan 8.150 nan 0.000 0.442 13 A N -1.612 121.267 122.820 0.099 0.000 1.877 13 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 13 A C 2.155 179.857 177.584 0.197 0.000 1.186 13 A CA 1.324 53.452 52.037 0.151 0.000 0.620 13 A CB -0.921 18.190 19.000 0.184 0.000 0.822 13 A HN 0.817 nan 8.150 nan 0.000 0.443 14 W N 0.642 121.941 121.300 -0.001 0.000 2.425 14 W HA -0.112 4.548 4.660 -0.000 0.000 0.277 14 W C 2.121 178.649 176.519 0.014 0.000 1.231 14 W CA 1.143 58.492 57.345 0.007 0.000 1.248 14 W CB -0.244 29.184 29.460 -0.054 0.000 1.117 14 W HN 0.432 nan 8.180 nan 0.000 0.568 15 G N 0.818 109.678 108.800 0.099 0.000 2.440 15 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 15 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 15 G C 1.587 176.470 174.900 -0.027 0.000 1.154 15 G CA 0.740 45.851 45.100 0.019 0.000 0.767 15 G HN 0.037 nan 8.290 nan 0.000 0.552 16 K N 0.326 120.729 120.400 0.005 0.000 2.148 16 K HA 0.036 4.356 4.320 -0.001 0.000 0.204 16 K C 2.607 179.206 176.600 -0.001 0.000 1.050 16 K CA 0.487 56.786 56.287 0.020 0.000 0.942 16 K CB -0.634 31.904 32.500 0.062 0.000 0.724 16 K HN 0.296 nan 8.250 nan 0.000 0.446 17 V N 0.542 120.391 119.914 -0.108 0.000 2.295 17 V HA -0.181 3.938 4.120 -0.001 0.000 0.246 17 V C 1.788 177.699 176.094 -0.304 0.000 1.049 17 V CA 1.764 63.926 62.300 -0.230 0.000 1.024 17 V CB -1.161 30.230 31.823 -0.719 0.000 0.648 17 V HN 0.600 nan 8.190 nan 0.000 0.447 18 G N 0.135 108.734 108.800 -0.335 0.000 2.611 18 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.301 18 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.301 18 G C 0.986 175.675 174.900 -0.352 0.000 1.233 18 G CA 0.344 45.283 45.100 -0.269 0.000 0.993 18 G HN 1.053 nan 8.290 nan 0.000 0.553 19 G N -0.956 107.607 108.800 -0.395 0.000 2.776 19 G HA2 0.169 4.129 3.960 -0.001 0.000 0.209 19 G HA3 0.169 4.129 3.960 -0.001 0.000 0.209 19 G C 1.053 175.604 174.900 -0.581 0.000 1.145 19 G CA 1.365 46.204 45.100 -0.436 0.000 0.791 19 G HN 0.784 nan 8.290 nan 0.000 0.530 20 H N 0.026 118.811 119.070 -0.474 0.000 2.539 20 H HA 0.308 4.864 4.556 -0.001 0.000 0.269 20 H C 2.450 177.217 175.328 -0.936 0.000 0.980 20 H CA 0.337 55.921 56.048 -0.773 0.000 1.152 20 H CB 0.144 29.222 29.762 -1.140 0.000 1.407 20 H HN 0.369 nan 8.280 nan 0.000 0.564 21 A N 1.494 123.981 122.820 -0.555 0.000 1.892 21 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 21 A C 2.687 180.174 177.584 -0.161 0.000 1.188 21 A CA 1.921 53.720 52.037 -0.397 0.000 0.631 21 A CB -0.772 18.090 19.000 -0.230 0.000 0.822 21 A HN 0.425 nan 8.150 nan 0.000 0.447 22 A N -0.411 122.334 122.820 -0.124 0.000 1.883 22 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 22 A C 1.915 179.479 177.584 -0.033 0.000 1.186 22 A CA 1.799 53.815 52.037 -0.036 0.000 0.624 22 A CB -0.645 18.335 19.000 -0.034 0.000 0.822 22 A HN 0.659 nan 8.150 nan 0.000 0.444 23 E N -1.182 118.952 120.200 -0.110 0.000 2.058 23 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 23 E C 1.894 178.540 176.600 0.077 0.000 0.997 23 E CA 1.664 58.034 56.400 -0.050 0.000 0.801 23 E CB -0.345 29.286 29.700 -0.116 0.000 0.746 23 E HN 0.770 nan 8.360 nan 0.000 0.450 24 Y N 0.061 120.298 120.300 -0.105 0.000 2.293 24 Y HA -0.013 4.537 4.550 -0.001 0.000 0.291 24 Y C 2.505 178.410 175.900 0.008 0.000 1.137 24 Y CA 0.895 58.934 58.100 -0.101 0.000 1.202 24 Y CB -1.222 37.148 38.460 -0.150 0.000 0.990 24 Y HN 0.069 nan 8.280 nan 0.000 0.537 25 G N -0.260 108.653 108.800 0.188 0.000 2.418 25 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.217 25 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.217 25 G C 1.969 176.935 174.900 0.110 0.000 1.158 25 G CA 1.116 46.310 45.100 0.157 0.000 0.771 25 G HN 0.447 nan 8.290 nan 0.000 0.545 26 A N 0.758 123.640 122.820 0.104 0.000 1.902 26 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 26 A C 2.151 179.791 177.584 0.093 0.000 1.181 26 A CA 2.046 54.142 52.037 0.098 0.000 0.623 26 A CB -0.495 18.555 19.000 0.083 0.000 0.818 26 A HN 0.483 nan 8.150 nan 0.000 0.443 27 E N -0.158 120.108 120.200 0.110 0.000 2.077 27 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 27 E C 2.122 178.757 176.600 0.058 0.000 0.989 27 E CA 1.088 57.553 56.400 0.109 0.000 0.800 27 E CB -0.269 29.519 29.700 0.146 0.000 0.746 27 E HN 0.530 nan 8.360 nan 0.000 0.452 28 A N 1.090 123.941 122.820 0.051 0.000 1.877 28 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 28 A C 2.222 179.760 177.584 -0.076 0.000 1.186 28 A CA 1.191 53.231 52.037 0.006 0.000 0.620 28 A CB -0.720 18.304 19.000 0.041 0.000 0.822 28 A HN 0.320 nan 8.150 nan 0.000 0.443 29 L N -0.781 120.373 121.223 -0.114 0.000 2.042 29 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 29 L C 2.698 179.329 176.870 -0.398 0.000 1.076 29 L CA 2.009 56.622 54.840 -0.378 0.000 0.749 29 L CB -0.550 41.370 42.059 -0.230 0.000 0.893 29 L HN 0.620 nan 8.230 nan 0.000 0.432 30 E N 0.365 120.535 120.200 -0.050 0.000 2.051 30 E HA -0.244 4.106 4.350 -0.001 0.000 0.192 30 E C 2.368 179.001 176.600 0.055 0.000 0.991 30 E CA 1.212 57.675 56.400 0.105 0.000 0.799 30 E CB 0.084 29.878 29.700 0.157 0.000 0.748 30 E HN 0.365 nan 8.360 nan 0.000 0.449 31 R N -0.069 120.431 120.500 0.001 0.000 2.096 31 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 31 R C 2.543 178.841 176.300 -0.004 0.000 1.127 31 R CA 1.583 57.677 56.100 -0.010 0.000 0.968 31 R CB -0.312 29.975 30.300 -0.021 0.000 0.861 31 R HN 0.349 nan 8.270 nan 0.000 0.440 32 M N 0.049 119.628 119.600 -0.035 0.000 2.086 32 M HA -0.173 4.307 4.480 -0.001 0.000 0.261 32 M C 1.370 177.737 176.300 0.111 0.000 1.067 32 M CA 1.812 57.153 55.300 0.068 0.000 1.116 32 M CB -0.044 32.451 32.600 -0.175 0.000 1.348 32 M HN 0.009 nan 8.290 nan 0.000 0.407 33 F N 0.615 120.615 119.950 0.084 0.000 2.171 33 F HA -0.145 4.381 4.527 -0.001 0.000 0.300 33 F C 2.118 177.934 175.800 0.027 0.000 1.090 33 F CA 1.177 59.210 58.000 0.054 0.000 1.293 33 F CB -0.980 38.022 39.000 0.002 0.000 1.013 33 F HN 0.168 nan 8.300 nan 0.000 0.486 34 L N -1.583 119.741 121.223 0.168 0.000 2.095 34 L HA -0.123 4.217 4.340 -0.001 0.000 0.204 34 L C 2.387 179.214 176.870 -0.072 0.000 1.080 34 L CA 1.035 55.906 54.840 0.051 0.000 0.759 34 L CB -0.677 41.396 42.059 0.024 0.000 0.914 34 L HN 0.008 nan 8.230 nan 0.000 0.439 35 S N -0.699 114.869 115.700 -0.221 0.000 2.414 35 S HA 0.025 4.494 4.470 -0.001 0.000 0.227 35 S C 0.233 174.367 174.600 -0.775 0.000 1.022 35 S CA 0.826 58.653 58.200 -0.622 0.000 0.958 35 S CB 0.058 62.645 63.200 -1.022 0.000 0.797 35 S HN 0.199 nan 8.310 nan 0.000 0.493 36 F N 0.285 120.289 119.950 0.090 0.000 2.710 36 F HA 0.401 4.928 4.527 0.000 0.000 0.345 36 F C -2.435 173.445 175.800 0.134 0.000 1.362 36 F CA -2.379 55.678 58.000 0.094 0.000 1.175 36 F CB 0.988 40.038 39.000 0.082 0.000 1.561 36 F HN -0.081 nan 8.300 nan 0.000 0.593 37 P HA -0.173 nan 4.420 nan 0.000 0.221 37 P C 2.013 179.425 177.300 0.187 0.000 1.145 37 P CA 1.519 64.727 63.100 0.179 0.000 0.795 37 P CB 0.149 31.907 31.700 0.097 0.000 0.775 38 T N -1.724 112.945 114.554 0.192 0.000 2.929 38 T HA -0.148 4.202 4.350 -0.001 0.000 0.271 38 T C 1.743 176.590 174.700 0.244 0.000 1.085 38 T CA 2.121 64.319 62.100 0.163 0.000 1.125 38 T CB -1.390 67.549 68.868 0.117 0.000 0.874 38 T HN 0.224 nan 8.240 nan 0.000 0.494 39 T N -0.458 114.306 114.554 0.350 0.000 2.929 39 T HA -0.026 4.324 4.350 -0.001 0.000 0.271 39 T C 1.855 176.923 174.700 0.614 0.000 1.085 39 T CA 1.116 63.515 62.100 0.498 0.000 1.125 39 T CB -0.491 68.628 68.868 0.418 0.000 0.874 39 T HN 0.514 nan 8.240 nan 0.000 0.494 40 K N 1.225 121.862 120.400 0.394 0.000 2.209 40 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 40 K C 2.654 179.318 176.600 0.107 0.000 1.048 40 K CA 1.664 58.007 56.287 0.093 0.000 0.940 40 K CB -0.458 31.997 32.500 -0.074 0.000 0.729 40 K HN 0.698 nan 8.250 nan 0.000 0.451 41 T N -1.969 112.634 114.554 0.082 0.000 3.007 41 T HA -0.126 4.224 4.350 -0.001 0.000 0.270 41 T C 1.510 176.087 174.700 -0.204 0.000 1.107 41 T CA 0.721 62.767 62.100 -0.090 0.000 1.118 41 T CB -0.311 68.463 68.868 -0.157 0.000 0.889 41 T HN 0.164 nan 8.240 nan 0.000 0.506 42 Y N 0.355 120.644 120.300 -0.019 0.000 2.571 42 Y HA 0.316 4.865 4.550 -0.001 0.000 0.294 42 Y C 0.502 176.019 175.900 -0.638 0.000 1.141 42 Y CA -0.158 57.772 58.100 -0.283 0.000 1.308 42 Y CB -0.146 38.110 38.460 -0.339 0.000 1.002 42 Y HN 0.278 nan 8.280 nan 0.000 0.551 43 F N 0.152 120.007 119.950 -0.159 0.000 2.739 43 F HA 0.330 4.857 4.527 -0.001 0.000 0.345 43 F C -1.707 173.967 175.800 -0.209 0.000 1.373 43 F CA -2.363 55.405 58.000 -0.387 0.000 1.160 43 F CB 0.463 39.025 39.000 -0.730 0.000 1.137 43 F HN -0.112 nan 8.300 nan 0.000 0.524 44 P HA -0.157 nan 4.420 nan 0.000 0.220 44 P C 0.500 177.633 177.300 -0.278 0.000 1.148 44 P CA 1.685 64.675 63.100 -0.183 0.000 0.803 44 P CB 0.092 31.642 31.700 -0.250 0.000 0.782 45 H N -2.576 116.593 119.070 0.164 0.000 2.486 45 H HA 0.282 4.837 4.556 -0.001 0.000 0.284 45 H C -0.114 175.381 175.328 0.279 0.000 1.103 45 H CA -0.494 55.658 56.048 0.174 0.000 1.089 45 H CB -0.472 29.358 29.762 0.113 0.000 1.603 45 H HN -0.004 nan 8.280 nan 0.000 0.557 46 F N 1.317 121.306 119.950 0.064 0.000 2.384 46 F HA 0.130 4.657 4.527 0.000 0.000 0.338 46 F C 0.782 176.556 175.800 -0.042 0.000 1.103 46 F CA -1.316 56.698 58.000 0.023 0.000 1.157 46 F CB 0.749 39.750 39.000 0.001 0.000 1.167 46 F HN 0.123 nan 8.300 nan 0.000 0.529 47 D N 3.901 124.341 120.400 0.067 0.000 2.317 47 D HA 0.148 4.787 4.640 -0.001 0.000 0.252 47 D C 0.193 176.504 176.300 0.019 0.000 1.174 47 D CA 0.078 54.090 54.000 0.020 0.000 0.866 47 D CB 0.815 41.609 40.800 -0.009 0.000 1.127 47 D HN 0.553 nan 8.370 nan 0.000 0.467 48 L N 3.014 124.216 121.223 -0.034 0.000 2.857 48 L HA 0.064 4.403 4.340 -0.001 0.000 0.249 48 L C 1.088 177.955 176.870 -0.005 0.000 1.172 48 L CA -0.333 54.453 54.840 -0.090 0.000 0.980 48 L CB 0.119 41.936 42.059 -0.402 0.000 1.299 48 L HN 0.300 nan 8.230 nan 0.000 0.535 49 S N -1.673 114.037 115.700 0.016 0.000 2.576 49 S HA 0.002 4.472 4.470 -0.001 0.000 0.272 49 S C 0.127 174.781 174.600 0.091 0.000 1.352 49 S CA -0.408 57.826 58.200 0.056 0.000 1.021 49 S CB 0.438 63.664 63.200 0.043 0.000 0.887 49 S HN 0.338 nan 8.310 nan 0.000 0.542 50 H N 0.961 120.054 119.070 0.038 0.000 3.094 50 H HA 0.350 4.905 4.556 -0.001 0.000 0.320 50 H C 1.636 176.987 175.328 0.038 0.000 1.000 50 H CA 1.692 57.766 56.048 0.045 0.000 1.413 50 H CB -0.335 29.448 29.762 0.034 0.000 1.405 50 H HN 1.218 nan 8.280 nan 0.000 0.586 51 G N 3.020 111.491 108.800 -0.550 0.000 2.179 51 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.260 51 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.260 51 G C 0.514 175.331 174.900 -0.139 0.000 0.977 51 G CA 0.466 45.343 45.100 -0.372 0.000 0.641 51 G HN 0.950 nan 8.290 nan 0.000 0.533 52 S N 0.466 116.121 115.700 -0.075 0.000 2.546 52 S HA 0.484 4.953 4.470 -0.001 0.000 0.290 52 S C 1.903 176.483 174.600 -0.033 0.000 1.290 52 S CA 0.725 58.903 58.200 -0.036 0.000 1.069 52 S CB 0.927 64.123 63.200 -0.007 0.000 0.846 52 S HN 1.712 nan 8.310 nan 0.000 0.495 53 A N 4.518 127.313 122.820 -0.041 0.000 2.019 53 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 53 A C 2.156 179.720 177.584 -0.033 0.000 1.164 53 A CA 1.525 53.542 52.037 -0.034 0.000 0.644 53 A CB -0.513 18.464 19.000 -0.039 0.000 0.805 53 A HN 0.957 nan 8.150 nan 0.000 0.449 54 Q N -0.606 119.144 119.800 -0.082 0.000 2.083 54 Q HA -0.084 4.255 4.340 -0.001 0.000 0.198 54 Q C 2.117 178.169 176.000 0.086 0.000 0.969 54 Q CA 1.495 57.203 55.803 -0.158 0.000 0.838 54 Q CB -0.254 28.166 28.738 -0.529 0.000 0.900 54 Q HN 0.523 nan 8.270 nan 0.000 0.436 55 V N 1.455 121.449 119.914 0.134 0.000 2.295 55 V HA -0.292 3.828 4.120 -0.001 0.000 0.246 55 V C 2.275 178.476 176.094 0.178 0.000 1.049 55 V CA 2.026 64.460 62.300 0.223 0.000 1.024 55 V CB -0.579 31.362 31.823 0.197 0.000 0.648 55 V HN 0.329 nan 8.190 nan 0.000 0.447 56 K N 0.504 120.961 120.400 0.094 0.000 2.032 56 K HA -0.160 4.159 4.320 -0.001 0.000 0.209 56 K C 2.178 178.833 176.600 0.091 0.000 1.048 56 K CA 1.830 58.158 56.287 0.069 0.000 0.927 56 K CB -0.670 31.844 32.500 0.023 0.000 0.712 56 K HN 0.469 nan 8.250 nan 0.000 0.441 57 G N -0.462 108.398 108.800 0.099 0.000 2.418 57 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.217 57 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.217 57 G C 1.338 176.346 174.900 0.179 0.000 1.158 57 G CA 1.250 46.415 45.100 0.109 0.000 0.771 57 G HN 0.463 nan 8.290 nan 0.000 0.545 58 H N 0.542 119.719 119.070 0.177 0.000 2.395 58 H HA 0.062 4.617 4.556 -0.001 0.000 0.299 58 H C 2.693 178.126 175.328 0.176 0.000 1.070 58 H CA 1.594 57.789 56.048 0.244 0.000 1.356 58 H CB -0.400 29.603 29.762 0.401 0.000 1.401 58 H HN 0.244 nan 8.280 nan 0.000 0.524 59 G N -0.082 108.827 108.800 0.182 0.000 2.440 59 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.218 59 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.218 59 G C 1.883 176.821 174.900 0.063 0.000 1.154 59 G CA 0.908 46.072 45.100 0.107 0.000 0.767 59 G HN 0.571 nan 8.290 nan 0.000 0.552 60 A N 0.700 123.554 122.820 0.056 0.000 1.898 60 A HA 0.029 4.349 4.320 -0.001 0.000 0.216 60 A C 2.322 179.927 177.584 0.035 0.000 1.181 60 A CA 1.949 54.012 52.037 0.042 0.000 0.620 60 A CB -0.300 18.722 19.000 0.036 0.000 0.819 60 A HN 0.397 nan 8.150 nan 0.000 0.442 61 K N -0.474 119.925 120.400 -0.003 0.000 2.025 61 K HA -0.035 4.285 4.320 -0.001 0.000 0.207 61 K C 1.861 178.441 176.600 -0.033 0.000 1.049 61 K CA 1.316 57.587 56.287 -0.027 0.000 0.933 61 K CB -0.382 32.074 32.500 -0.075 0.000 0.714 61 K HN 0.263 nan 8.250 nan 0.000 0.438 62 V N 1.617 121.479 119.914 -0.088 0.000 2.287 62 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 62 V C 2.373 178.519 176.094 0.086 0.000 1.053 62 V CA 2.145 64.440 62.300 -0.009 0.000 1.027 62 V CB -0.749 31.075 31.823 0.001 0.000 0.646 62 V HN 0.387 nan 8.190 nan 0.000 0.447 63 A N -0.076 122.827 122.820 0.137 0.000 1.902 63 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 63 A C 2.440 180.182 177.584 0.263 0.000 1.181 63 A CA 2.121 54.322 52.037 0.273 0.000 0.623 63 A CB -0.827 18.314 19.000 0.236 0.000 0.818 63 A HN 0.589 nan 8.150 nan 0.000 0.443 64 A N -0.122 122.791 122.820 0.156 0.000 1.908 64 A HA 0.110 4.430 4.320 -0.001 0.000 0.218 64 A C 2.490 180.140 177.584 0.110 0.000 1.181 64 A CA 2.205 54.321 52.037 0.132 0.000 0.627 64 A CB -0.986 18.064 19.000 0.084 0.000 0.818 64 A HN 1.094 nan 8.150 nan 0.000 0.445 65 A N -0.471 122.397 122.820 0.079 0.000 1.930 65 A HA 0.015 4.335 4.320 -0.001 0.000 0.217 65 A C 2.157 179.760 177.584 0.031 0.000 1.175 65 A CA 1.400 53.465 52.037 0.048 0.000 0.627 65 A CB -0.514 18.506 19.000 0.033 0.000 0.815 65 A HN 0.476 nan 8.150 nan 0.000 0.443 66 L N -0.844 120.397 121.223 0.030 0.000 2.056 66 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 66 L C 2.779 179.527 176.870 -0.204 0.000 1.078 66 L CA 1.686 56.471 54.840 -0.091 0.000 0.749 66 L CB -0.882 41.063 42.059 -0.191 0.000 0.901 66 L HN 0.334 nan 8.230 nan 0.000 0.433 67 T N -0.540 114.021 114.554 0.012 0.000 2.720 67 T HA -0.257 4.092 4.350 -0.001 0.000 0.268 67 T C 1.907 176.648 174.700 0.068 0.000 1.037 67 T CA 1.467 63.631 62.100 0.107 0.000 1.144 67 T CB -0.142 68.950 68.868 0.374 0.000 0.864 67 T HN 0.239 nan 8.240 nan 0.000 0.444 68 K N 1.030 121.494 120.400 0.108 0.000 2.063 68 K HA -0.115 4.204 4.320 -0.001 0.000 0.208 68 K C 2.501 179.242 176.600 0.234 0.000 1.048 68 K CA 1.392 57.783 56.287 0.174 0.000 0.928 68 K CB -0.336 32.222 32.500 0.096 0.000 0.713 68 K HN 0.304 nan 8.250 nan 0.000 0.442 69 A N 0.590 123.482 122.820 0.121 0.000 1.902 69 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 69 A C 2.222 179.891 177.584 0.141 0.000 1.181 69 A CA 1.565 53.700 52.037 0.163 0.000 0.623 69 A CB -0.600 18.500 19.000 0.168 0.000 0.818 69 A HN 0.183 nan 8.150 nan 0.000 0.443 70 V N 0.329 120.210 119.914 -0.055 0.000 2.469 70 V HA -0.265 3.855 4.120 -0.001 0.000 0.251 70 V C 2.194 178.212 176.094 -0.127 0.000 1.064 70 V CA 2.266 64.411 62.300 -0.257 0.000 1.066 70 V CB -0.832 30.707 31.823 -0.473 0.000 0.667 70 V HN 0.658 nan 8.190 nan 0.000 0.461 71 E N -1.102 119.055 120.200 -0.072 0.000 2.427 71 E HA -0.062 4.288 4.350 -0.001 0.000 0.196 71 E C 0.441 176.776 176.600 -0.443 0.000 1.028 71 E CA 0.498 56.769 56.400 -0.215 0.000 0.864 71 E CB 0.053 29.625 29.700 -0.213 0.000 0.813 71 E HN 0.766 nan 8.360 nan 0.000 0.514 72 H N -0.651 118.415 119.070 -0.006 0.000 2.674 72 H HA 0.213 4.768 4.556 -0.001 0.000 0.235 72 H C 0.770 176.105 175.328 0.012 0.000 1.330 72 H CA -0.157 55.893 56.048 0.003 0.000 1.052 72 H CB 0.203 29.969 29.762 0.006 0.000 1.954 72 H HN -0.023 nan 8.280 nan 0.000 0.566 73 L N -0.168 121.092 121.223 0.062 0.000 2.275 73 L HA -0.106 4.234 4.340 -0.001 0.000 0.215 73 L C 1.076 177.979 176.870 0.055 0.000 1.119 73 L CA 1.034 55.914 54.840 0.067 0.000 0.790 73 L CB 0.124 42.195 42.059 0.020 0.000 0.919 73 L HN 0.408 nan 8.230 nan 0.000 0.443 74 D N -0.692 119.734 120.400 0.043 0.000 2.349 74 D HA -0.064 4.576 4.640 -0.001 0.000 0.224 74 D C 0.278 176.602 176.300 0.039 0.000 1.029 74 D CA 0.851 54.870 54.000 0.033 0.000 0.879 74 D CB 0.179 40.992 40.800 0.021 0.000 0.906 74 D HN 0.185 nan 8.370 nan 0.000 0.528 75 D N -0.170 120.266 120.400 0.060 0.000 3.118 75 D HA 0.094 4.734 4.640 -0.001 0.000 0.286 75 D C 1.240 177.561 176.300 0.035 0.000 1.255 75 D CA -0.184 53.843 54.000 0.043 0.000 0.748 75 D CB -0.129 40.701 40.800 0.049 0.000 1.332 75 D HN -0.111 nan 8.370 nan 0.000 0.575 76 L N 0.547 121.785 121.223 0.026 0.000 2.017 76 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 76 L C -0.591 176.257 176.870 -0.038 0.000 1.073 76 L CA 1.245 56.085 54.840 0.001 0.000 0.745 76 L CB -1.287 40.766 42.059 -0.011 0.000 0.894 76 L HN 0.230 nan 8.230 nan 0.000 0.432 77 P HA -0.175 nan 4.420 nan 0.000 0.215 77 P C 1.542 178.811 177.300 -0.053 0.000 1.157 77 P CA 1.898 64.965 63.100 -0.055 0.000 0.874 77 P CB -0.186 31.487 31.700 -0.046 0.000 0.790 78 G N -0.274 108.500 108.800 -0.044 0.000 2.394 78 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.214 78 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.214 78 G C 1.678 176.529 174.900 -0.082 0.000 1.176 78 G CA 0.876 45.945 45.100 -0.051 0.000 0.786 78 G HN 0.316 nan 8.290 nan 0.000 0.533 79 A N 0.445 123.200 122.820 -0.109 0.000 1.940 79 A HA 0.112 4.432 4.320 -0.001 0.000 0.219 79 A C 2.044 179.557 177.584 -0.119 0.000 1.176 79 A CA 1.052 52.977 52.037 -0.188 0.000 0.631 79 A CB -0.304 18.559 19.000 -0.227 0.000 0.814 79 A HN 0.353 nan 8.150 nan 0.000 0.446 80 L N -0.476 120.699 121.223 -0.081 0.000 2.791 80 L HA 0.132 4.471 4.340 -0.001 0.000 0.239 80 L C 2.039 178.880 176.870 -0.049 0.000 1.203 80 L CA 0.288 55.090 54.840 -0.063 0.000 1.002 80 L CB -0.022 41.990 42.059 -0.078 0.000 1.295 80 L HN 0.419 nan 8.230 nan 0.000 0.504 81 S N 0.781 116.452 115.700 -0.049 0.000 2.359 81 S HA -0.194 4.275 4.470 -0.001 0.000 0.222 81 S C 1.887 176.477 174.600 -0.017 0.000 1.038 81 S CA 1.627 59.803 58.200 -0.039 0.000 1.051 81 S CB 0.122 63.299 63.200 -0.039 0.000 0.944 81 S HN 0.472 nan 8.310 nan 0.000 0.433 82 E N 1.048 121.245 120.200 -0.005 0.000 2.085 82 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 82 E C 2.222 178.852 176.600 0.050 0.000 0.994 82 E CA 1.016 57.427 56.400 0.018 0.000 0.801 82 E CB -0.563 29.148 29.700 0.018 0.000 0.743 82 E HN 0.541 nan 8.360 nan 0.000 0.453 83 L N 1.388 122.651 121.223 0.067 0.000 2.141 83 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 83 L C 2.624 179.619 176.870 0.208 0.000 1.094 83 L CA 1.254 56.195 54.840 0.168 0.000 0.763 83 L CB -0.456 41.682 42.059 0.132 0.000 0.908 83 L HN 0.128 nan 8.230 nan 0.000 0.437 84 S N -1.109 114.622 115.700 0.051 0.000 2.387 84 S HA -0.219 4.251 4.470 -0.001 0.000 0.226 84 S C 1.564 176.168 174.600 0.007 0.000 1.026 84 S CA 1.252 59.443 58.200 -0.015 0.000 0.972 84 S CB -0.427 62.716 63.200 -0.095 0.000 0.814 84 S HN 0.393 nan 8.310 nan 0.000 0.477 85 D N 1.240 121.653 120.400 0.022 0.000 2.117 85 D HA -0.076 4.563 4.640 -0.001 0.000 0.197 85 D C 1.864 178.208 176.300 0.074 0.000 0.987 85 D CA 0.892 54.919 54.000 0.045 0.000 0.829 85 D CB -0.300 40.527 40.800 0.045 0.000 0.961 85 D HN 0.291 nan 8.370 nan 0.000 0.460 86 L N -0.143 121.118 121.223 0.063 0.000 1.994 86 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 86 L C 1.833 178.665 176.870 -0.064 0.000 1.071 86 L CA 2.022 56.855 54.840 -0.012 0.000 0.745 86 L CB -0.740 41.285 42.059 -0.057 0.000 0.892 86 L HN 0.158 nan 8.230 nan 0.000 0.431 87 H N -1.034 118.056 119.070 0.032 0.000 2.372 87 H HA 0.165 4.721 4.556 -0.001 0.000 0.301 87 H C 2.051 177.393 175.328 0.023 0.000 1.065 87 H CA 1.372 57.462 56.048 0.069 0.000 1.364 87 H CB -0.240 29.638 29.762 0.194 0.000 1.406 87 H HN 0.484 nan 8.280 nan 0.000 0.521 88 A N -0.612 122.206 122.820 -0.003 0.000 1.943 88 A HA -0.084 4.235 4.320 -0.001 0.000 0.213 88 A C 1.993 179.578 177.584 0.001 0.000 1.181 88 A CA 1.227 53.068 52.037 -0.327 0.000 0.653 88 A CB -0.271 18.317 19.000 -0.686 0.000 0.833 88 A HN 0.548 nan 8.150 nan 0.000 0.451 89 H N -1.124 117.922 119.070 -0.040 0.000 2.406 89 H HA 0.162 4.717 4.556 -0.001 0.000 0.304 89 H C 2.089 177.441 175.328 0.040 0.000 1.042 89 H CA 1.011 57.072 56.048 0.022 0.000 1.360 89 H CB 0.165 29.928 29.762 0.002 0.000 1.448 89 H HN 0.397 nan 8.280 nan 0.000 0.553 90 K N 0.684 121.041 120.400 -0.072 0.000 2.007 90 K HA -0.032 4.287 4.320 -0.001 0.000 0.206 90 K C 2.024 178.578 176.600 -0.076 0.000 1.047 90 K CA 1.094 57.304 56.287 -0.129 0.000 0.937 90 K CB 0.133 32.593 32.500 -0.066 0.000 0.718 90 K HN 0.240 nan 8.250 nan 0.000 0.438 91 L N -0.159 121.048 121.223 -0.026 0.000 2.554 91 L HA 0.171 4.511 4.340 -0.001 0.000 0.225 91 L C 0.184 177.134 176.870 0.134 0.000 1.104 91 L CA -0.136 54.713 54.840 0.015 0.000 0.866 91 L CB 0.169 42.194 42.059 -0.058 0.000 1.047 91 L HN 0.143 nan 8.230 nan 0.000 0.468 92 R N 0.131 120.739 120.500 0.181 0.000 3.333 92 R HA -0.137 4.203 4.340 -0.001 0.000 0.256 92 R C -0.612 175.927 176.300 0.398 0.000 1.010 92 R CA 0.146 56.439 56.100 0.322 0.000 0.680 92 R CB -2.238 28.188 30.300 0.210 0.000 1.102 92 R HN 0.019 nan 8.270 nan 0.000 0.440 93 V N 1.131 121.268 119.914 0.372 0.000 2.529 93 V HA -0.009 4.111 4.120 -0.001 0.000 0.292 93 V C 1.106 177.436 176.094 0.394 0.000 1.028 93 V CA -0.130 62.294 62.300 0.207 0.000 1.074 93 V CB 0.979 32.775 31.823 -0.045 0.000 0.958 93 V HN 0.273 nan 8.190 nan 0.000 0.481 94 D N 7.184 127.756 120.400 0.287 0.000 2.450 94 D HA 0.047 4.687 4.640 -0.001 0.000 0.247 94 D C -1.487 174.979 176.300 0.277 0.000 1.162 94 D CA -1.451 52.682 54.000 0.221 0.000 0.879 94 D CB 1.855 42.769 40.800 0.190 0.000 1.163 94 D HN 0.245 nan 8.370 nan 0.000 0.472 95 P HA -0.177 nan 4.420 nan 0.000 0.217 95 P C 1.604 179.059 177.300 0.260 0.000 1.148 95 P CA 0.407 63.713 63.100 0.343 0.000 0.828 95 P CB 0.224 32.024 31.700 0.166 0.000 0.783 96 V N 0.101 120.092 119.914 0.128 0.000 2.380 96 V HA -0.340 3.779 4.120 -0.001 0.000 0.251 96 V C 1.662 177.763 176.094 0.011 0.000 1.063 96 V CA 2.396 64.725 62.300 0.049 0.000 1.055 96 V CB -1.254 30.574 31.823 0.009 0.000 0.657 96 V HN 0.130 nan 8.190 nan 0.000 0.455 97 N N -0.633 118.064 118.700 -0.006 0.000 2.289 97 N HA -0.109 4.630 4.740 -0.001 0.000 0.184 97 N C 1.547 176.908 175.510 -0.248 0.000 1.016 97 N CA 1.650 54.597 53.050 -0.172 0.000 0.872 97 N CB -0.295 38.012 38.487 -0.300 0.000 0.973 97 N HN 0.596 nan 8.380 nan 0.000 0.433 98 F N 1.167 121.071 119.950 -0.077 0.000 2.234 98 F HA -0.000 4.526 4.527 -0.001 0.000 0.299 98 F C 2.044 177.799 175.800 -0.076 0.000 1.087 98 F CA 0.786 58.737 58.000 -0.082 0.000 1.340 98 F CB -0.055 38.892 39.000 -0.087 0.000 1.031 98 F HN -0.074 nan 8.300 nan 0.000 0.500 99 K N 0.391 120.843 120.400 0.087 0.000 2.097 99 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 99 K C 1.938 178.506 176.600 -0.052 0.000 1.050 99 K CA 1.147 57.443 56.287 0.015 0.000 0.938 99 K CB -0.315 32.173 32.500 -0.021 0.000 0.718 99 K HN 0.296 nan 8.250 nan 0.000 0.442 100 L N 0.378 121.496 121.223 -0.175 0.000 2.072 100 L HA -0.146 4.194 4.340 -0.001 0.000 0.205 100 L C 2.353 179.181 176.870 -0.071 0.000 1.079 100 L CA 0.486 55.122 54.840 -0.339 0.000 0.752 100 L CB -0.388 41.310 42.059 -0.601 0.000 0.906 100 L HN 0.142 nan 8.230 nan 0.000 0.436 101 L N -0.679 120.501 121.223 -0.071 0.000 2.093 101 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 101 L C 2.552 179.442 176.870 0.032 0.000 1.085 101 L CA 1.594 56.413 54.840 -0.035 0.000 0.755 101 L CB -0.421 41.577 42.059 -0.100 0.000 0.904 101 L HN 0.058 nan 8.230 nan 0.000 0.435 102 S N -1.301 114.432 115.700 0.056 0.000 2.368 102 S HA -0.260 4.209 4.470 -0.001 0.000 0.225 102 S C 1.944 176.624 174.600 0.134 0.000 1.030 102 S CA 1.414 59.667 58.200 0.089 0.000 0.999 102 S CB -0.577 62.674 63.200 0.084 0.000 0.844 102 S HN 0.748 nan 8.310 nan 0.000 0.459 103 H N 1.665 120.770 119.070 0.059 0.000 2.352 103 H HA -0.005 4.552 4.556 0.000 0.000 0.299 103 H C 2.088 177.474 175.328 0.097 0.000 1.097 103 H CA 1.969 58.072 56.048 0.093 0.000 1.311 103 H CB -0.432 29.388 29.762 0.097 0.000 1.377 103 H HN 0.235 nan 8.280 nan 0.000 0.504 104 S N -0.097 115.616 115.700 0.021 0.000 2.383 104 S HA -0.089 4.380 4.470 -0.001 0.000 0.227 104 S C 2.296 176.853 174.600 -0.072 0.000 1.026 104 S CA 1.159 59.332 58.200 -0.046 0.000 0.981 104 S CB -0.242 62.993 63.200 0.058 0.000 0.818 104 S HN 0.349 nan 8.310 nan 0.000 0.472 105 L N 1.066 122.290 121.223 0.001 0.000 2.046 105 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 105 L C 2.246 179.127 176.870 0.018 0.000 1.077 105 L CA 1.014 55.886 54.840 0.055 0.000 0.747 105 L CB -0.561 41.577 42.059 0.132 0.000 0.896 105 L HN 0.286 nan 8.230 nan 0.000 0.432 106 L N -1.077 120.147 121.223 0.002 0.000 2.042 106 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 106 L C 2.558 179.235 176.870 -0.321 0.000 1.076 106 L CA 0.976 55.794 54.840 -0.038 0.000 0.749 106 L CB -0.624 41.482 42.059 0.079 0.000 0.893 106 L HN 0.082 nan 8.230 nan 0.000 0.432 107 V N -0.408 119.300 119.914 -0.343 0.000 2.287 107 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 107 V C 2.563 178.460 176.094 -0.329 0.000 1.053 107 V CA 2.490 64.570 62.300 -0.368 0.000 1.027 107 V CB -0.843 30.771 31.823 -0.347 0.000 0.646 107 V HN 0.493 nan 8.190 nan 0.000 0.447 108 T N 0.316 114.733 114.554 -0.229 0.000 2.746 108 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 108 T C 1.878 176.423 174.700 -0.258 0.000 1.039 108 T CA 1.520 63.518 62.100 -0.170 0.000 1.142 108 T CB -0.284 68.544 68.868 -0.067 0.000 0.866 108 T HN 0.298 nan 8.240 nan 0.000 0.444 109 L N 0.774 121.834 121.223 -0.272 0.000 2.056 109 L HA -0.041 4.298 4.340 -0.001 0.000 0.207 109 L C 3.080 179.650 176.870 -0.499 0.000 1.078 109 L CA 1.137 55.810 54.840 -0.279 0.000 0.749 109 L CB -0.713 41.344 42.059 -0.002 0.000 0.901 109 L HN 0.230 nan 8.230 nan 0.000 0.433 110 A N -0.754 121.494 122.820 -0.953 0.000 1.940 110 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 110 A C 2.558 179.833 177.584 -0.515 0.000 1.176 110 A CA 2.177 53.553 52.037 -1.102 0.000 0.631 110 A CB -0.727 17.533 19.000 -1.233 0.000 0.814 110 A HN 0.380 nan 8.150 nan 0.000 0.446 111 S N -1.466 113.963 115.700 -0.451 0.000 2.368 111 S HA -0.182 4.287 4.470 -0.001 0.000 0.225 111 S C 1.914 176.239 174.600 -0.457 0.000 1.030 111 S CA 1.435 59.380 58.200 -0.424 0.000 0.999 111 S CB -0.493 62.426 63.200 -0.468 0.000 0.844 111 S HN 0.740 nan 8.310 nan 0.000 0.459 112 H N -0.677 118.166 119.070 -0.378 0.000 2.547 112 H HA 0.273 4.829 4.556 -0.001 0.000 0.272 112 H C -0.111 175.096 175.328 -0.202 0.000 0.971 112 H CA 0.426 56.263 56.048 -0.352 0.000 1.245 112 H CB 0.376 29.701 29.762 -0.728 0.000 1.440 112 H HN 0.273 nan 8.280 nan 0.000 0.540 113 L N 2.627 123.807 121.223 -0.073 0.000 2.999 113 L HA 0.199 4.539 4.340 -0.001 0.000 0.263 113 L C -1.674 175.222 176.870 0.045 0.000 1.320 113 L CA -1.235 53.618 54.840 0.023 0.000 0.913 113 L CB 0.703 42.817 42.059 0.092 0.000 1.296 113 L HN 0.004 nan 8.230 nan 0.000 0.546 114 P HA -0.087 nan 4.420 nan 0.000 0.218 114 P C 1.266 178.612 177.300 0.077 0.000 1.149 114 P CA 0.994 64.105 63.100 0.019 0.000 0.817 114 P CB 0.543 32.226 31.700 -0.029 0.000 0.785 115 S N -0.473 115.264 115.700 0.061 0.000 2.527 115 S HA -0.007 4.462 4.470 -0.001 0.000 0.222 115 S C 1.276 175.925 174.600 0.081 0.000 0.985 115 S CA 0.696 58.933 58.200 0.062 0.000 0.921 115 S CB -0.360 62.865 63.200 0.042 0.000 0.772 115 S HN 0.255 nan 8.310 nan 0.000 0.529 116 D N -0.206 120.262 120.400 0.113 0.000 2.388 116 D HA 0.123 4.762 4.640 -0.001 0.000 0.208 116 D C 0.003 176.392 176.300 0.149 0.000 1.035 116 D CA 0.131 54.200 54.000 0.115 0.000 0.875 116 D CB 0.091 40.962 40.800 0.119 0.000 0.984 116 D HN 0.328 nan 8.370 nan 0.000 0.508 117 F N 3.485 123.452 119.950 0.028 0.000 2.606 117 F HA 0.098 4.625 4.527 -0.001 0.000 0.347 117 F C 0.855 176.688 175.800 0.054 0.000 1.207 117 F CA -0.515 57.506 58.000 0.036 0.000 1.306 117 F CB -0.309 38.688 39.000 -0.004 0.000 1.657 117 F HN -0.281 nan 8.300 nan 0.000 0.606 118 T N 0.711 115.248 114.554 -0.028 0.000 2.813 118 T HA 0.204 4.553 4.350 -0.001 0.000 0.297 118 T C -1.544 173.101 174.700 -0.092 0.000 1.036 118 T CA -1.474 60.614 62.100 -0.020 0.000 1.044 118 T CB 1.107 69.966 68.868 -0.016 0.000 0.993 118 T HN 0.120 nan 8.240 nan 0.000 0.535 119 P HA -0.104 nan 4.420 nan 0.000 0.216 119 P C 1.707 178.946 177.300 -0.100 0.000 1.153 119 P CA 1.749 64.824 63.100 -0.041 0.000 0.858 119 P CB -0.356 31.333 31.700 -0.018 0.000 0.789 120 A N -0.853 121.920 122.820 -0.078 0.000 1.902 120 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 120 A C 2.345 179.873 177.584 -0.093 0.000 1.181 120 A CA 1.815 53.807 52.037 -0.074 0.000 0.623 120 A CB -1.642 17.330 19.000 -0.046 0.000 0.818 120 A HN 0.050 nan 8.150 nan 0.000 0.443 121 V N -0.525 119.313 119.914 -0.126 0.000 2.379 121 V HA -0.268 3.852 4.120 -0.001 0.000 0.245 121 V C 2.400 178.349 176.094 -0.242 0.000 1.044 121 V CA 2.125 64.335 62.300 -0.150 0.000 1.036 121 V CB -1.049 30.695 31.823 -0.133 0.000 0.664 121 V HN 0.861 nan 8.190 nan 0.000 0.453 122 H N 0.374 119.068 119.070 -0.627 0.000 2.353 122 H HA -0.222 4.334 4.556 -0.000 0.000 0.298 122 H C 2.221 177.421 175.328 -0.213 0.000 1.103 122 H CA 1.556 57.180 56.048 -0.706 0.000 1.293 122 H CB 0.126 29.459 29.762 -0.716 0.000 1.372 122 H HN 0.425 nan 8.280 nan 0.000 0.501 123 A N 0.053 122.796 122.820 -0.128 0.000 1.898 123 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 123 A C 2.606 180.185 177.584 -0.009 0.000 1.181 123 A CA 1.545 53.518 52.037 -0.107 0.000 0.620 123 A CB -0.632 18.296 19.000 -0.120 0.000 0.819 123 A HN 0.485 nan 8.150 nan 0.000 0.442 124 S N -0.045 115.651 115.700 -0.007 0.000 2.356 124 S HA -0.082 4.387 4.470 -0.001 0.000 0.223 124 S C 1.837 176.500 174.600 0.104 0.000 1.032 124 S CA 1.435 59.653 58.200 0.031 0.000 1.005 124 S CB -0.465 62.736 63.200 0.002 0.000 0.867 124 S HN 0.502 nan 8.310 nan 0.000 0.449 125 L N 1.223 122.520 121.223 0.123 0.000 2.083 125 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 125 L C 2.388 179.424 176.870 0.277 0.000 1.083 125 L CA 1.489 56.478 54.840 0.249 0.000 0.752 125 L CB -0.610 41.612 42.059 0.271 0.000 0.899 125 L HN 0.301 nan 8.230 nan 0.000 0.433 126 D N 0.281 120.816 120.400 0.226 0.000 2.104 126 D HA -0.218 4.421 4.640 -0.001 0.000 0.194 126 D C 2.151 178.526 176.300 0.124 0.000 0.994 126 D CA 1.532 55.647 54.000 0.191 0.000 0.830 126 D CB 0.126 41.027 40.800 0.169 0.000 0.959 126 D HN 0.104 nan 8.370 nan 0.000 0.452 127 K N -0.940 119.525 120.400 0.108 0.000 2.057 127 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 127 K C 2.076 178.736 176.600 0.100 0.000 1.049 127 K CA 1.018 57.352 56.287 0.079 0.000 0.931 127 K CB -0.380 32.158 32.500 0.063 0.000 0.714 127 K HN 0.215 nan 8.250 nan 0.000 0.440 128 F N 1.935 121.886 119.950 0.001 0.000 2.095 128 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 128 F C 1.689 177.474 175.800 -0.025 0.000 1.104 128 F CA 1.436 59.423 58.000 -0.022 0.000 1.232 128 F CB -0.372 38.611 39.000 -0.028 0.000 0.987 128 F HN -0.116 nan 8.300 nan 0.000 0.475 129 L N -0.043 121.041 121.223 -0.231 0.000 2.093 129 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 129 L C 2.814 179.562 176.870 -0.204 0.000 1.085 129 L CA 1.023 55.668 54.840 -0.325 0.000 0.755 129 L CB -1.233 40.786 42.059 -0.067 0.000 0.904 129 L HN 0.266 nan 8.230 nan 0.000 0.435 130 A N 0.399 123.163 122.820 -0.093 0.000 1.940 130 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 130 A C 2.021 179.529 177.584 -0.127 0.000 1.176 130 A CA 2.011 54.002 52.037 -0.076 0.000 0.631 130 A CB -0.496 18.489 19.000 -0.026 0.000 0.814 130 A HN 0.430 nan 8.150 nan 0.000 0.446 131 N N -0.123 118.491 118.700 -0.144 0.000 2.250 131 N HA -0.062 4.678 4.740 -0.001 0.000 0.181 131 N C 1.638 177.019 175.510 -0.215 0.000 1.017 131 N CA 1.325 54.291 53.050 -0.140 0.000 0.866 131 N CB -0.593 37.852 38.487 -0.070 0.000 0.985 131 N HN 0.229 nan 8.380 nan 0.000 0.429 132 V N 0.998 120.707 119.914 -0.343 0.000 2.287 132 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 132 V C 2.171 178.075 176.094 -0.317 0.000 1.053 132 V CA 1.707 63.788 62.300 -0.366 0.000 1.027 132 V CB -0.720 30.776 31.823 -0.545 0.000 0.646 132 V HN 0.280 nan 8.190 nan 0.000 0.447 133 S N -0.426 115.098 115.700 -0.293 0.000 2.370 133 S HA -0.228 4.242 4.470 -0.001 0.000 0.226 133 S C 2.061 176.383 174.600 -0.463 0.000 1.033 133 S CA 1.988 59.955 58.200 -0.388 0.000 1.011 133 S CB -0.521 62.575 63.200 -0.172 0.000 0.852 133 S HN 0.700 nan 8.310 nan 0.000 0.457 134 T N 2.148 116.533 114.554 -0.281 0.000 2.684 134 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 134 T C 1.930 176.479 174.700 -0.251 0.000 1.036 134 T CA 1.381 63.346 62.100 -0.225 0.000 1.148 134 T CB -0.488 68.296 68.868 -0.140 0.000 0.863 134 T HN 0.191 nan 8.240 nan 0.000 0.436 135 V N 1.385 121.152 119.914 -0.244 0.000 2.343 135 V HA -0.075 4.044 4.120 -0.001 0.000 0.247 135 V C 2.429 178.356 176.094 -0.278 0.000 1.051 135 V CA 1.395 63.566 62.300 -0.214 0.000 1.036 135 V CB -0.588 31.133 31.823 -0.170 0.000 0.654 135 V HN 0.459 nan 8.190 nan 0.000 0.451 136 L N 0.592 121.578 121.223 -0.395 0.000 2.362 136 L HA -0.078 4.261 4.340 -0.001 0.000 0.219 136 L C 2.176 178.709 176.870 -0.561 0.000 1.134 136 L CA 1.727 56.291 54.840 -0.460 0.000 0.807 136 L CB -0.690 41.026 42.059 -0.573 0.000 0.927 136 L HN 0.580 nan 8.230 nan 0.000 0.447 137 T N -5.368 108.815 114.554 -0.619 0.000 3.145 137 T HA 0.038 4.388 4.350 -0.001 0.000 0.255 137 T C 1.583 176.031 174.700 -0.420 0.000 1.039 137 T CA 0.376 62.137 62.100 -0.566 0.000 0.928 137 T CB 0.146 68.821 68.868 -0.322 0.000 1.029 137 T HN 0.278 nan 8.240 nan 0.000 0.554 138 S N 1.227 116.741 115.700 -0.309 0.000 2.527 138 S HA 0.156 4.625 4.470 -0.001 0.000 0.222 138 S C 1.272 175.778 174.600 -0.157 0.000 0.985 138 S CA -0.265 57.830 58.200 -0.176 0.000 0.921 138 S CB -0.322 62.797 63.200 -0.135 0.000 0.772 138 S HN 0.447 nan 8.310 nan 0.000 0.529 139 K N 0.485 120.737 120.400 -0.246 0.000 2.699 139 K HA 0.253 4.572 4.320 -0.001 0.000 0.210 139 K C -0.132 176.395 176.600 -0.122 0.000 1.076 139 K CA -0.285 55.907 56.287 -0.158 0.000 1.109 139 K CB -0.017 32.410 32.500 -0.121 0.000 0.862 139 K HN 0.433 nan 8.250 nan 0.000 0.470 140 Y N 1.165 121.485 120.300 0.033 0.000 2.145 140 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 140 Y C 1.353 177.289 175.900 0.060 0.000 1.145 140 Y CA 0.571 58.713 58.100 0.070 0.000 1.148 140 Y CB -0.188 38.303 38.460 0.052 0.000 0.981 140 Y HN 0.173 nan 8.280 nan 0.000 0.507 141 R N 0.000 120.603 120.500 0.172 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.150 56.100 0.084 0.000 0.921 141 R CB 0.000 30.306 30.300 0.010 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535