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 1g0a_1_C 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 0.000 176.095 176.094 0.002 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 2 L N 5.383 126.613 121.223 0.011 0.000 2.331 2 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 2 L C 0.958 177.831 176.870 0.005 0.000 1.106 2 L CA 0.008 54.858 54.840 0.017 0.000 0.824 2 L CB 1.575 43.656 42.059 0.037 0.000 1.142 2 L HN 0.772 nan 8.230 nan 0.000 0.443 3 S N 1.447 117.148 115.700 0.001 0.000 2.608 3 S HA 0.171 4.641 4.470 -0.000 0.000 0.261 3 S C 1.199 175.795 174.600 -0.007 0.000 1.314 3 S CA -0.052 58.145 58.200 -0.005 0.000 0.992 3 S CB 1.498 64.693 63.200 -0.007 0.000 0.935 3 S HN 0.769 nan 8.310 nan 0.000 0.564 4 A N 1.245 124.060 122.820 -0.009 0.000 1.930 4 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 4 A C 2.240 179.815 177.584 -0.015 0.000 1.175 4 A CA 1.580 53.609 52.037 -0.012 0.000 0.627 4 A CB -1.209 17.785 19.000 -0.011 0.000 0.815 4 A HN 0.902 nan 8.150 nan 0.000 0.443 5 A N 0.074 122.886 122.820 -0.013 0.000 1.933 5 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 5 A C 1.771 179.345 177.584 -0.018 0.000 1.175 5 A CA 1.853 53.881 52.037 -0.015 0.000 0.628 5 A CB -0.522 18.470 19.000 -0.014 0.000 0.814 5 A HN 0.468 nan 8.150 nan 0.000 0.444 6 D N -0.121 120.270 120.400 -0.015 0.000 2.117 6 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 6 D C 1.928 178.208 176.300 -0.033 0.000 0.987 6 D CA 1.350 55.342 54.000 -0.014 0.000 0.829 6 D CB -0.254 40.549 40.800 0.004 0.000 0.961 6 D HN 0.512 nan 8.370 nan 0.000 0.460 7 K N 0.302 120.682 120.400 -0.034 0.000 2.057 7 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 7 K C 2.190 178.752 176.600 -0.064 0.000 1.049 7 K CA 1.205 57.458 56.287 -0.057 0.000 0.931 7 K CB -0.267 32.210 32.500 -0.039 0.000 0.714 7 K HN 0.093 nan 8.250 nan 0.000 0.440 8 G N 1.597 110.373 108.800 -0.040 0.000 2.402 8 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 8 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 8 G C 1.306 176.190 174.900 -0.027 0.000 1.162 8 G CA 0.607 45.689 45.100 -0.030 0.000 0.777 8 G HN 0.181 nan 8.290 nan 0.000 0.539 9 N N 0.494 119.177 118.700 -0.028 0.000 2.120 9 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 9 N C 2.287 177.783 175.510 -0.023 0.000 1.024 9 N CA 1.034 54.072 53.050 -0.020 0.000 0.852 9 N CB -0.578 37.895 38.487 -0.023 0.000 1.003 9 N HN 0.189 nan 8.380 nan 0.000 0.424 10 V N 1.328 121.196 119.914 -0.077 0.000 2.343 10 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 10 V C 2.094 178.136 176.094 -0.087 0.000 1.051 10 V CA 1.528 63.729 62.300 -0.165 0.000 1.036 10 V CB -0.361 31.201 31.823 -0.436 0.000 0.654 10 V HN 0.291 nan 8.190 nan 0.000 0.451 11 K N 0.259 120.615 120.400 -0.073 0.000 2.057 11 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 11 K C 2.294 178.934 176.600 0.066 0.000 1.049 11 K CA 1.479 57.764 56.287 -0.003 0.000 0.931 11 K CB -0.451 32.035 32.500 -0.023 0.000 0.714 11 K HN 0.473 nan 8.250 nan 0.000 0.440 12 A N 1.415 124.261 122.820 0.043 0.000 1.877 12 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 12 A C 2.378 180.013 177.584 0.085 0.000 1.186 12 A CA 1.866 53.934 52.037 0.052 0.000 0.620 12 A CB -0.817 18.201 19.000 0.030 0.000 0.822 12 A HN 0.327 nan 8.150 nan 0.000 0.443 13 A N -1.584 121.305 122.820 0.115 0.000 1.877 13 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 13 A C 2.166 179.865 177.584 0.192 0.000 1.186 13 A CA 1.312 53.449 52.037 0.166 0.000 0.620 13 A CB -0.940 18.191 19.000 0.218 0.000 0.822 13 A HN 0.801 nan 8.150 nan 0.000 0.443 14 W N 0.332 121.638 121.300 0.009 0.000 2.363 14 W HA -0.134 4.526 4.660 0.000 0.000 0.296 14 W C 2.255 178.795 176.519 0.035 0.000 1.212 14 W CA 1.236 58.594 57.345 0.022 0.000 1.260 14 W CB -0.294 29.148 29.460 -0.029 0.000 1.131 14 W HN 0.457 nan 8.180 nan 0.000 0.530 15 G N 0.233 109.104 108.800 0.118 0.000 2.448 15 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 15 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 15 G C 1.596 176.493 174.900 -0.006 0.000 1.127 15 G CA 0.558 45.685 45.100 0.045 0.000 0.766 15 G HN 0.077 nan 8.290 nan 0.000 0.552 16 K N 0.207 120.603 120.400 -0.006 0.000 2.167 16 K HA 0.080 4.400 4.320 -0.000 0.000 0.203 16 K C 2.592 179.171 176.600 -0.034 0.000 1.052 16 K CA 0.442 56.727 56.287 -0.003 0.000 0.956 16 K CB -0.352 32.164 32.500 0.027 0.000 0.735 16 K HN 0.268 nan 8.250 nan 0.000 0.451 17 V N 0.990 120.812 119.914 -0.154 0.000 2.343 17 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 17 V C 1.883 177.833 176.094 -0.241 0.000 1.051 17 V CA 1.639 63.780 62.300 -0.266 0.000 1.036 17 V CB -1.274 30.033 31.823 -0.859 0.000 0.654 17 V HN 0.554 nan 8.190 nan 0.000 0.451 18 G N 0.618 109.278 108.800 -0.233 0.000 2.684 18 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.342 18 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.342 18 G C 1.136 175.919 174.900 -0.194 0.000 1.316 18 G CA 0.678 45.693 45.100 -0.141 0.000 0.994 18 G HN 0.948 nan 8.290 nan 0.000 0.541 19 G N -1.167 107.506 108.800 -0.211 0.000 2.708 19 G HA2 0.095 4.055 3.960 -0.000 0.000 0.210 19 G HA3 0.095 4.055 3.960 -0.000 0.000 0.210 19 G C 1.110 175.688 174.900 -0.537 0.000 1.141 19 G CA 1.353 46.252 45.100 -0.335 0.000 0.788 19 G HN 0.819 nan 8.290 nan 0.000 0.531 20 H N -0.248 118.550 119.070 -0.454 0.000 2.551 20 H HA 0.315 4.871 4.556 -0.000 0.000 0.271 20 H C 2.521 177.319 175.328 -0.882 0.000 0.984 20 H CA 0.307 55.895 56.048 -0.767 0.000 1.164 20 H CB 0.334 29.349 29.762 -1.246 0.000 1.437 20 H HN 0.367 nan 8.280 nan 0.000 0.550 21 A N 1.789 124.335 122.820 -0.457 0.000 1.903 21 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 21 A C 2.683 180.194 177.584 -0.122 0.000 1.191 21 A CA 2.001 53.876 52.037 -0.270 0.000 0.638 21 A CB -0.801 18.138 19.000 -0.102 0.000 0.823 21 A HN 0.441 nan 8.150 nan 0.000 0.451 22 A N -0.824 121.924 122.820 -0.121 0.000 1.883 22 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 22 A C 1.994 179.549 177.584 -0.048 0.000 1.186 22 A CA 1.788 53.794 52.037 -0.052 0.000 0.624 22 A CB -0.594 18.372 19.000 -0.056 0.000 0.822 22 A HN 0.657 nan 8.150 nan 0.000 0.444 23 E N -1.287 118.835 120.200 -0.129 0.000 2.051 23 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 23 E C 1.907 178.540 176.600 0.054 0.000 0.991 23 E CA 1.514 57.868 56.400 -0.077 0.000 0.799 23 E CB -0.274 29.325 29.700 -0.168 0.000 0.748 23 E HN 0.761 nan 8.360 nan 0.000 0.449 24 Y N -0.065 120.175 120.300 -0.098 0.000 2.242 24 Y HA -0.045 4.505 4.550 -0.000 0.000 0.291 24 Y C 2.465 178.349 175.900 -0.026 0.000 1.137 24 Y CA 0.915 58.951 58.100 -0.107 0.000 1.181 24 Y CB -1.287 37.086 38.460 -0.145 0.000 0.989 24 Y HN 0.068 nan 8.280 nan 0.000 0.527 25 G N -0.122 108.772 108.800 0.157 0.000 2.446 25 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 25 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 25 G C 1.991 176.937 174.900 0.078 0.000 1.168 25 G CA 1.437 46.609 45.100 0.121 0.000 0.771 25 G HN 0.459 nan 8.290 nan 0.000 0.551 26 A N 0.600 123.462 122.820 0.070 0.000 1.902 26 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 26 A C 2.179 179.791 177.584 0.048 0.000 1.181 26 A CA 2.068 54.143 52.037 0.064 0.000 0.623 26 A CB -0.512 18.523 19.000 0.058 0.000 0.818 26 A HN 0.496 nan 8.150 nan 0.000 0.443 27 E N -0.171 120.063 120.200 0.056 0.000 2.110 27 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 27 E C 2.110 178.706 176.600 -0.005 0.000 0.988 27 E CA 0.967 57.389 56.400 0.036 0.000 0.804 27 E CB -0.248 29.492 29.700 0.067 0.000 0.745 27 E HN 0.543 nan 8.360 nan 0.000 0.458 28 A N 1.242 124.059 122.820 -0.004 0.000 1.877 28 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 28 A C 2.216 179.728 177.584 -0.119 0.000 1.186 28 A CA 1.153 53.164 52.037 -0.044 0.000 0.620 28 A CB -0.724 18.273 19.000 -0.006 0.000 0.822 28 A HN 0.316 nan 8.150 nan 0.000 0.443 29 L N -0.985 120.154 121.223 -0.140 0.000 2.012 29 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 29 L C 2.697 179.341 176.870 -0.377 0.000 1.073 29 L CA 2.044 56.669 54.840 -0.358 0.000 0.748 29 L CB -0.675 41.282 42.059 -0.171 0.000 0.891 29 L HN 0.543 nan 8.230 nan 0.000 0.431 30 E N -0.040 120.098 120.200 -0.104 0.000 2.065 30 E HA -0.274 4.076 4.350 -0.000 0.000 0.201 30 E C 2.346 178.898 176.600 -0.080 0.000 1.016 30 E CA 1.582 57.962 56.400 -0.032 0.000 0.818 30 E CB 0.050 29.736 29.700 -0.024 0.000 0.749 30 E HN 0.371 nan 8.360 nan 0.000 0.453 31 R N -0.145 120.298 120.500 -0.094 0.000 2.075 31 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 31 R C 2.502 178.751 176.300 -0.085 0.000 1.126 31 R CA 1.418 57.463 56.100 -0.091 0.000 0.963 31 R CB -0.337 29.914 30.300 -0.082 0.000 0.858 31 R HN 0.313 nan 8.270 nan 0.000 0.435 32 M N 0.291 119.835 119.600 -0.093 0.000 2.065 32 M HA -0.187 4.293 4.480 -0.000 0.000 0.259 32 M C 1.464 177.778 176.300 0.024 0.000 1.069 32 M CA 1.866 57.173 55.300 0.012 0.000 1.110 32 M CB -0.084 32.390 32.600 -0.210 0.000 1.328 32 M HN 0.009 nan 8.290 nan 0.000 0.405 33 F N 0.528 120.479 119.950 0.001 0.000 2.202 33 F HA -0.177 4.350 4.527 -0.000 0.000 0.301 33 F C 2.168 177.936 175.800 -0.052 0.000 1.082 33 F CA 1.192 59.173 58.000 -0.031 0.000 1.313 33 F CB -0.979 37.960 39.000 -0.102 0.000 1.024 33 F HN 0.186 nan 8.300 nan 0.000 0.495 34 L N -1.418 119.840 121.223 0.058 0.000 2.095 34 L HA -0.141 4.198 4.340 -0.000 0.000 0.204 34 L C 2.352 179.151 176.870 -0.118 0.000 1.080 34 L CA 1.127 55.948 54.840 -0.033 0.000 0.759 34 L CB -0.456 41.552 42.059 -0.085 0.000 0.914 34 L HN 0.032 nan 8.230 nan 0.000 0.439 35 S N -0.762 114.764 115.700 -0.289 0.000 2.406 35 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 35 S C 0.202 174.300 174.600 -0.836 0.000 1.030 35 S CA 0.596 58.386 58.200 -0.684 0.000 0.958 35 S CB 0.080 62.601 63.200 -1.132 0.000 0.811 35 S HN 0.178 nan 8.310 nan 0.000 0.489 36 F N 0.946 120.940 119.950 0.073 0.000 2.564 36 F HA 0.421 4.948 4.527 -0.000 0.000 0.361 36 F C -2.394 173.484 175.800 0.130 0.000 1.161 36 F CA -2.602 55.451 58.000 0.088 0.000 1.198 36 F CB 0.885 39.929 39.000 0.074 0.000 1.424 36 F HN -0.060 nan 8.300 nan 0.000 0.517 37 P HA -0.145 nan 4.420 nan 0.000 0.221 37 P C 1.677 179.099 177.300 0.204 0.000 1.145 37 P CA 1.505 64.716 63.100 0.184 0.000 0.795 37 P CB -0.086 31.680 31.700 0.111 0.000 0.775 38 T N -3.939 110.744 114.554 0.214 0.000 3.007 38 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 38 T C 1.666 176.525 174.700 0.265 0.000 1.107 38 T CA 1.711 63.924 62.100 0.189 0.000 1.118 38 T CB -1.713 67.253 68.868 0.163 0.000 0.889 38 T HN 0.233 nan 8.240 nan 0.000 0.506 39 T N 0.233 115.006 114.554 0.364 0.000 2.962 39 T HA 0.020 4.370 4.350 -0.000 0.000 0.270 39 T C 1.800 176.890 174.700 0.650 0.000 1.088 39 T CA 0.765 63.174 62.100 0.515 0.000 1.127 39 T CB -0.453 68.664 68.868 0.415 0.000 0.883 39 T HN 0.404 nan 8.240 nan 0.000 0.493 40 K N 1.349 122.017 120.400 0.447 0.000 2.209 40 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 40 K C 2.661 179.384 176.600 0.205 0.000 1.048 40 K CA 1.608 58.034 56.287 0.231 0.000 0.940 40 K CB -0.510 32.005 32.500 0.025 0.000 0.729 40 K HN 0.690 nan 8.250 nan 0.000 0.451 41 T N -1.735 112.895 114.554 0.127 0.000 2.897 41 T HA -0.187 4.163 4.350 -0.000 0.000 0.271 41 T C 1.515 176.124 174.700 -0.152 0.000 1.084 41 T CA 1.030 63.096 62.100 -0.056 0.000 1.123 41 T CB -0.347 68.416 68.868 -0.175 0.000 0.865 41 T HN 0.201 nan 8.240 nan 0.000 0.496 42 Y N 0.289 120.618 120.300 0.049 0.000 2.546 42 Y HA 0.374 4.924 4.550 0.000 0.000 0.287 42 Y C 0.302 175.934 175.900 -0.445 0.000 1.158 42 Y CA -0.537 57.430 58.100 -0.223 0.000 1.307 42 Y CB 0.054 38.296 38.460 -0.364 0.000 1.036 42 Y HN 0.250 nan 8.280 nan 0.000 0.532 43 F N 0.476 120.419 119.950 -0.012 0.000 2.523 43 F HA 0.356 4.883 4.527 0.000 0.000 0.322 43 F C -1.884 173.897 175.800 -0.031 0.000 1.361 43 F CA -2.757 55.127 58.000 -0.194 0.000 1.151 43 F CB 0.642 39.242 39.000 -0.666 0.000 1.391 43 F HN -0.140 nan 8.300 nan 0.000 0.566 44 P HA -0.165 nan 4.420 nan 0.000 0.221 44 P C 1.085 178.547 177.300 0.270 0.000 1.150 44 P CA 1.542 64.765 63.100 0.206 0.000 0.800 44 P CB -0.053 31.724 31.700 0.127 0.000 0.787 45 H N -3.020 116.148 119.070 0.163 0.000 2.539 45 H HA 0.235 4.791 4.556 0.000 0.000 0.269 45 H C 0.077 175.560 175.328 0.258 0.000 0.980 45 H CA -0.834 55.322 56.048 0.179 0.000 1.152 45 H CB -0.965 28.898 29.762 0.168 0.000 1.407 45 H HN 0.011 nan 8.280 nan 0.000 0.564 46 F N 2.077 121.893 119.950 -0.223 0.000 2.397 46 F HA 0.221 4.748 4.527 -0.000 0.000 0.331 46 F C 0.425 176.135 175.800 -0.150 0.000 1.090 46 F CA -1.414 56.445 58.000 -0.235 0.000 1.065 46 F CB 1.299 40.125 39.000 -0.290 0.000 1.184 46 F HN -0.021 nan 8.300 nan 0.000 0.499 47 D N 3.369 123.733 120.400 -0.059 0.000 2.352 47 D HA 0.191 4.831 4.640 -0.000 0.000 0.245 47 D C 0.092 176.367 176.300 -0.042 0.000 1.224 47 D CA 0.258 54.229 54.000 -0.049 0.000 0.879 47 D CB 0.319 41.077 40.800 -0.070 0.000 1.057 47 D HN 0.477 nan 8.370 nan 0.000 0.491 48 L N 2.853 124.041 121.223 -0.059 0.000 2.872 48 L HA 0.144 4.484 4.340 -0.000 0.000 0.245 48 L C 0.818 177.675 176.870 -0.021 0.000 1.211 48 L CA -0.384 54.379 54.840 -0.128 0.000 1.013 48 L CB -0.248 41.628 42.059 -0.306 0.000 1.326 48 L HN 0.319 nan 8.230 nan 0.000 0.525 49 S N -1.771 113.949 115.700 0.033 0.000 2.585 49 S HA 0.161 4.631 4.470 -0.000 0.000 0.273 49 S C 0.122 174.831 174.600 0.183 0.000 1.339 49 S CA -0.549 57.727 58.200 0.127 0.000 1.028 49 S CB 0.443 63.682 63.200 0.065 0.000 0.906 49 S HN 0.222 nan 8.310 nan 0.000 0.528 50 H N 1.233 120.307 119.070 0.007 0.000 3.184 50 H HA 0.401 4.957 4.556 -0.000 0.000 0.274 50 H C 1.568 176.905 175.328 0.016 0.000 0.962 50 H CA 0.907 56.966 56.048 0.019 0.000 1.441 50 H CB -0.447 29.325 29.762 0.016 0.000 1.518 50 H HN 1.155 nan 8.280 nan 0.000 0.539 51 G N 2.150 111.018 108.800 0.114 0.000 2.179 51 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 51 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 51 G C 0.582 175.509 174.900 0.046 0.000 0.990 51 G CA 0.056 45.199 45.100 0.071 0.000 0.646 51 G HN 0.855 nan 8.290 nan 0.000 0.517 52 S N 0.378 116.104 115.700 0.043 0.000 2.599 52 S HA 0.395 4.865 4.470 -0.000 0.000 0.303 52 S C 1.912 176.516 174.600 0.007 0.000 1.267 52 S CA 0.868 59.076 58.200 0.013 0.000 1.055 52 S CB 0.905 64.105 63.200 -0.001 0.000 0.790 52 S HN 1.775 nan 8.310 nan 0.000 0.500 53 A N 4.160 126.970 122.820 -0.015 0.000 2.014 53 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 53 A C 2.203 179.768 177.584 -0.032 0.000 1.163 53 A CA 1.333 53.360 52.037 -0.017 0.000 0.652 53 A CB -0.597 18.387 19.000 -0.026 0.000 0.808 53 A HN 0.953 nan 8.150 nan 0.000 0.449 54 Q N -0.492 119.257 119.800 -0.086 0.000 2.046 54 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 54 Q C 2.063 178.036 176.000 -0.045 0.000 0.975 54 Q CA 1.702 57.389 55.803 -0.195 0.000 0.836 54 Q CB -0.152 28.320 28.738 -0.442 0.000 0.896 54 Q HN 0.463 nan 8.270 nan 0.000 0.428 55 V N 0.858 120.808 119.914 0.060 0.000 2.427 55 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 55 V C 2.017 178.220 176.094 0.182 0.000 1.051 55 V CA 1.573 64.002 62.300 0.215 0.000 1.048 55 V CB -0.301 31.638 31.823 0.194 0.000 0.666 55 V HN 0.195 nan 8.190 nan 0.000 0.456 56 K N 0.922 121.382 120.400 0.100 0.000 2.026 56 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 56 K C 2.168 178.818 176.600 0.084 0.000 1.048 56 K CA 1.491 57.824 56.287 0.076 0.000 0.929 56 K CB -1.273 31.252 32.500 0.041 0.000 0.713 56 K HN 0.455 nan 8.250 nan 0.000 0.439 57 G N -0.732 108.118 108.800 0.082 0.000 2.422 57 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 57 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 57 G C 1.474 176.463 174.900 0.149 0.000 1.146 57 G CA 1.152 46.304 45.100 0.086 0.000 0.769 57 G HN 0.379 nan 8.290 nan 0.000 0.547 58 H N 0.540 119.692 119.070 0.136 0.000 2.423 58 H HA 0.048 4.604 4.556 0.000 0.000 0.297 58 H C 2.712 178.142 175.328 0.170 0.000 1.075 58 H CA 1.473 57.658 56.048 0.229 0.000 1.342 58 H CB -0.375 29.653 29.762 0.444 0.000 1.395 58 H HN 0.254 nan 8.280 nan 0.000 0.530 59 G N -0.341 108.541 108.800 0.138 0.000 2.422 59 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 59 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 59 G C 1.858 176.784 174.900 0.043 0.000 1.146 59 G CA 0.773 45.918 45.100 0.076 0.000 0.769 59 G HN 0.546 nan 8.290 nan 0.000 0.547 60 A N 0.438 123.280 122.820 0.037 0.000 1.969 60 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 60 A C 2.279 179.877 177.584 0.023 0.000 1.169 60 A CA 1.829 53.883 52.037 0.028 0.000 0.635 60 A CB -0.244 18.770 19.000 0.024 0.000 0.810 60 A HN 0.372 nan 8.150 nan 0.000 0.445 61 K N -0.513 119.876 120.400 -0.019 0.000 2.031 61 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 61 K C 1.873 178.453 176.600 -0.034 0.000 1.049 61 K CA 1.345 57.604 56.287 -0.046 0.000 0.939 61 K CB -0.269 32.142 32.500 -0.147 0.000 0.717 61 K HN 0.269 nan 8.250 nan 0.000 0.438 62 V N 1.312 121.185 119.914 -0.069 0.000 2.295 62 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 62 V C 2.303 178.447 176.094 0.084 0.000 1.049 62 V CA 2.096 64.394 62.300 -0.002 0.000 1.024 62 V CB -0.705 31.116 31.823 -0.004 0.000 0.648 62 V HN 0.372 nan 8.190 nan 0.000 0.447 63 A N 0.056 122.949 122.820 0.121 0.000 1.902 63 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 63 A C 2.420 180.141 177.584 0.228 0.000 1.181 63 A CA 2.120 54.297 52.037 0.233 0.000 0.623 63 A CB -0.803 18.311 19.000 0.189 0.000 0.818 63 A HN 0.588 nan 8.150 nan 0.000 0.443 64 A N -0.302 122.600 122.820 0.137 0.000 1.972 64 A HA 0.162 4.482 4.320 -0.000 0.000 0.219 64 A C 2.438 180.088 177.584 0.110 0.000 1.169 64 A CA 2.032 54.141 52.037 0.120 0.000 0.635 64 A CB -0.823 18.223 19.000 0.077 0.000 0.810 64 A HN 1.027 nan 8.150 nan 0.000 0.446 65 A N -0.521 122.352 122.820 0.088 0.000 1.929 65 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 65 A C 2.112 179.727 177.584 0.053 0.000 1.176 65 A CA 1.176 53.251 52.037 0.063 0.000 0.628 65 A CB -0.456 18.574 19.000 0.050 0.000 0.816 65 A HN 0.447 nan 8.150 nan 0.000 0.444 66 L N -0.875 120.384 121.223 0.060 0.000 2.093 66 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 66 L C 2.880 179.679 176.870 -0.118 0.000 1.085 66 L CA 1.742 56.569 54.840 -0.022 0.000 0.755 66 L CB -0.505 41.543 42.059 -0.017 0.000 0.904 66 L HN 0.525 nan 8.230 nan 0.000 0.435 67 T N -0.638 113.944 114.554 0.047 0.000 2.857 67 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 67 T C 1.935 176.680 174.700 0.077 0.000 1.048 67 T CA 1.450 63.597 62.100 0.078 0.000 1.139 67 T CB 0.076 69.159 68.868 0.359 0.000 0.874 67 T HN 0.204 nan 8.240 nan 0.000 0.455 68 K N 0.304 120.772 120.400 0.113 0.000 2.057 68 K HA 0.036 4.356 4.320 -0.000 0.000 0.207 68 K C 2.421 179.166 176.600 0.243 0.000 1.049 68 K CA 1.326 57.716 56.287 0.173 0.000 0.931 68 K CB -0.535 32.020 32.500 0.090 0.000 0.714 68 K HN 0.359 nan 8.250 nan 0.000 0.440 69 A N 0.451 123.353 122.820 0.137 0.000 1.933 69 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 69 A C 2.218 179.917 177.584 0.192 0.000 1.175 69 A CA 1.537 53.681 52.037 0.179 0.000 0.628 69 A CB -0.582 18.506 19.000 0.147 0.000 0.814 69 A HN 0.178 nan 8.150 nan 0.000 0.444 70 V N 0.328 120.254 119.914 0.021 0.000 2.407 70 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 70 V C 2.280 178.320 176.094 -0.089 0.000 1.055 70 V CA 2.301 64.483 62.300 -0.197 0.000 1.049 70 V CB -0.825 30.731 31.823 -0.445 0.000 0.662 70 V HN 0.675 nan 8.190 nan 0.000 0.455 71 E N -0.764 119.421 120.200 -0.026 0.000 2.285 71 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 71 E C 0.618 177.008 176.600 -0.350 0.000 0.997 71 E CA 0.775 57.076 56.400 -0.166 0.000 0.845 71 E CB -0.009 29.568 29.700 -0.204 0.000 0.782 71 E HN 0.773 nan 8.360 nan 0.000 0.491 72 H N -0.366 118.709 119.070 0.009 0.000 2.534 72 H HA 0.227 4.783 4.556 0.000 0.000 0.250 72 H C 0.811 176.152 175.328 0.023 0.000 1.256 72 H CA -0.197 55.860 56.048 0.015 0.000 1.000 72 H CB 0.012 29.787 29.762 0.020 0.000 1.801 72 H HN -0.017 nan 8.280 nan 0.000 0.569 73 L N -0.151 121.116 121.223 0.073 0.000 2.261 73 L HA -0.143 4.197 4.340 -0.000 0.000 0.216 73 L C 1.056 177.959 176.870 0.056 0.000 1.114 73 L CA 1.227 56.110 54.840 0.072 0.000 0.777 73 L CB 0.129 42.195 42.059 0.011 0.000 0.910 73 L HN 0.464 nan 8.230 nan 0.000 0.440 74 D N -1.022 119.404 120.400 0.045 0.000 2.339 74 D HA -0.008 4.632 4.640 -0.000 0.000 0.217 74 D C 0.004 176.325 176.300 0.035 0.000 1.050 74 D CA 0.592 54.609 54.000 0.029 0.000 0.856 74 D CB 0.475 41.283 40.800 0.013 0.000 0.922 74 D HN 0.168 nan 8.370 nan 0.000 0.518 75 D N 0.178 120.616 120.400 0.064 0.000 3.118 75 D HA 0.120 4.760 4.640 -0.000 0.000 0.259 75 D C 1.105 177.432 176.300 0.046 0.000 1.292 75 D CA -0.182 53.845 54.000 0.045 0.000 0.784 75 D CB 0.075 40.907 40.800 0.054 0.000 1.413 75 D HN -0.130 nan 8.370 nan 0.000 0.583 76 L N 1.180 122.414 121.223 0.019 0.000 2.005 76 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 76 L C -0.569 176.286 176.870 -0.026 0.000 1.072 76 L CA 1.010 55.852 54.840 0.002 0.000 0.744 76 L CB -1.134 40.917 42.059 -0.014 0.000 0.895 76 L HN 0.273 nan 8.230 nan 0.000 0.433 77 P HA -0.158 nan 4.420 nan 0.000 0.216 77 P C 1.508 178.852 177.300 0.074 0.000 1.150 77 P CA 1.882 64.908 63.100 -0.124 0.000 0.843 77 P CB -0.219 31.233 31.700 -0.413 0.000 0.787 78 G N -0.011 108.806 108.800 0.028 0.000 2.394 78 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.214 78 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.214 78 G C 1.710 176.611 174.900 0.001 0.000 1.176 78 G CA 0.890 46.015 45.100 0.042 0.000 0.786 78 G HN 0.336 nan 8.290 nan 0.000 0.533 79 A N 0.413 123.207 122.820 -0.044 0.000 1.898 79 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 79 A C 1.953 179.495 177.584 -0.070 0.000 1.181 79 A CA 0.886 52.834 52.037 -0.150 0.000 0.620 79 A CB -0.261 18.613 19.000 -0.209 0.000 0.819 79 A HN 0.342 nan 8.150 nan 0.000 0.442 80 L N -0.507 120.718 121.223 0.003 0.000 2.928 80 L HA 0.202 4.542 4.340 -0.000 0.000 0.246 80 L C 1.697 178.624 176.870 0.096 0.000 1.239 80 L CA -0.231 54.633 54.840 0.040 0.000 1.035 80 L CB 0.193 42.268 42.059 0.027 0.000 1.360 80 L HN 0.175 nan 8.230 nan 0.000 0.529 81 S N 0.587 116.345 115.700 0.096 0.000 2.353 81 S HA -0.228 4.242 4.470 -0.000 0.000 0.222 81 S C 1.903 176.509 174.600 0.009 0.000 1.035 81 S CA 1.717 59.961 58.200 0.073 0.000 1.025 81 S CB 0.024 63.251 63.200 0.045 0.000 0.902 81 S HN 0.568 nan 8.310 nan 0.000 0.440 82 E N 0.447 120.659 120.200 0.020 0.000 2.118 82 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 82 E C 1.919 178.558 176.600 0.065 0.000 0.992 82 E CA 0.928 57.343 56.400 0.026 0.000 0.804 82 E CB -0.120 29.598 29.700 0.029 0.000 0.741 82 E HN 0.438 nan 8.360 nan 0.000 0.458 83 L N 0.251 121.537 121.223 0.104 0.000 2.156 83 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 83 L C 2.525 179.551 176.870 0.260 0.000 1.095 83 L CA 0.955 55.921 54.840 0.211 0.000 0.770 83 L CB -0.190 41.984 42.059 0.191 0.000 0.914 83 L HN 0.132 nan 8.230 nan 0.000 0.439 84 S N -0.753 115.032 115.700 0.142 0.000 2.368 84 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 84 S C 1.574 176.224 174.600 0.083 0.000 1.029 84 S CA 1.084 59.353 58.200 0.115 0.000 0.988 84 S CB -0.353 62.889 63.200 0.070 0.000 0.838 84 S HN 0.390 nan 8.310 nan 0.000 0.462 85 D N 1.644 122.056 120.400 0.021 0.000 2.127 85 D HA -0.150 4.490 4.640 -0.000 0.000 0.190 85 D C 1.878 178.221 176.300 0.072 0.000 1.000 85 D CA 1.229 55.240 54.000 0.018 0.000 0.839 85 D CB -0.429 40.359 40.800 -0.020 0.000 0.955 85 D HN 0.306 nan 8.370 nan 0.000 0.446 86 L N -0.055 121.200 121.223 0.053 0.000 1.994 86 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 86 L C 2.285 179.101 176.870 -0.090 0.000 1.071 86 L CA 1.984 56.803 54.840 -0.035 0.000 0.745 86 L CB -0.759 41.249 42.059 -0.086 0.000 0.892 86 L HN 0.109 nan 8.230 nan 0.000 0.431 87 H N -0.782 118.333 119.070 0.076 0.000 2.363 87 H HA 0.116 4.672 4.556 -0.000 0.000 0.301 87 H C 2.045 177.421 175.328 0.079 0.000 1.074 87 H CA 1.459 57.571 56.048 0.107 0.000 1.354 87 H CB -0.342 29.568 29.762 0.247 0.000 1.397 87 H HN 0.505 nan 8.280 nan 0.000 0.516 88 A N -0.147 122.772 122.820 0.166 0.000 1.861 88 A HA -0.114 4.206 4.320 -0.000 0.000 0.212 88 A C 2.115 179.759 177.584 0.099 0.000 1.199 88 A CA 1.303 53.401 52.037 0.102 0.000 0.613 88 A CB -0.595 18.446 19.000 0.068 0.000 0.846 88 A HN 0.554 nan 8.150 nan 0.000 0.446 89 H N -0.774 118.297 119.070 0.003 0.000 2.343 89 H HA 0.057 4.613 4.556 -0.000 0.000 0.303 89 H C 1.948 177.271 175.328 -0.009 0.000 1.068 89 H CA 1.334 57.375 56.048 -0.013 0.000 1.359 89 H CB 0.091 29.832 29.762 -0.035 0.000 1.402 89 H HN 0.249 nan 8.280 nan 0.000 0.515 90 K N 0.576 120.902 120.400 -0.123 0.000 1.995 90 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 90 K C 2.374 178.895 176.600 -0.132 0.000 1.041 90 K CA 0.796 56.977 56.287 -0.176 0.000 0.942 90 K CB -0.113 32.336 32.500 -0.086 0.000 0.731 90 K HN 0.260 nan 8.250 nan 0.000 0.439 91 L N 0.499 121.675 121.223 -0.079 0.000 2.418 91 L HA 0.096 4.436 4.340 -0.000 0.000 0.218 91 L C 0.316 177.220 176.870 0.056 0.000 1.125 91 L CA 0.179 55.002 54.840 -0.028 0.000 0.835 91 L CB -0.251 41.763 42.059 -0.075 0.000 0.953 91 L HN 0.191 nan 8.230 nan 0.000 0.454 92 R N -0.065 120.463 120.500 0.047 0.000 3.333 92 R HA -0.135 4.205 4.340 -0.000 0.000 0.256 92 R C -0.433 175.969 176.300 0.169 0.000 1.010 92 R CA -0.090 56.062 56.100 0.086 0.000 0.680 92 R CB -2.435 27.896 30.300 0.052 0.000 1.102 92 R HN 0.111 nan 8.270 nan 0.000 0.440 93 V N 1.349 121.356 119.914 0.155 0.000 2.585 93 V HA -0.029 4.091 4.120 -0.000 0.000 0.296 93 V C 1.192 177.397 176.094 0.185 0.000 1.035 93 V CA 0.034 62.383 62.300 0.082 0.000 1.084 93 V CB 0.981 32.794 31.823 -0.018 0.000 0.953 93 V HN 0.198 nan 8.190 nan 0.000 0.483 94 D N 6.742 127.273 120.400 0.218 0.000 2.424 94 D HA 0.084 4.724 4.640 -0.000 0.000 0.244 94 D C -1.512 174.903 176.300 0.192 0.000 1.134 94 D CA -1.649 52.461 54.000 0.183 0.000 0.881 94 D CB 1.893 42.809 40.800 0.192 0.000 1.191 94 D HN 0.232 nan 8.370 nan 0.000 0.445 95 P HA -0.173 nan 4.420 nan 0.000 0.218 95 P C 1.575 178.966 177.300 0.152 0.000 1.148 95 P CA 1.151 64.317 63.100 0.110 0.000 0.822 95 P CB -0.017 31.679 31.700 -0.006 0.000 0.784 96 V N -1.531 118.439 119.914 0.095 0.000 2.453 96 V HA -0.329 3.791 4.120 -0.000 0.000 0.252 96 V C 1.599 177.709 176.094 0.027 0.000 1.068 96 V CA 2.364 64.692 62.300 0.046 0.000 1.070 96 V CB -1.999 29.838 31.823 0.025 0.000 0.664 96 V HN 0.063 nan 8.190 nan 0.000 0.461 97 N N 0.067 118.800 118.700 0.056 0.000 2.289 97 N HA -0.020 4.720 4.740 -0.000 0.000 0.184 97 N C 1.491 176.920 175.510 -0.134 0.000 1.016 97 N CA 1.652 54.667 53.050 -0.058 0.000 0.872 97 N CB -0.389 38.031 38.487 -0.111 0.000 0.973 97 N HN 0.560 nan 8.380 nan 0.000 0.433 98 F N 1.202 121.090 119.950 -0.102 0.000 2.293 98 F HA -0.005 4.522 4.527 -0.000 0.000 0.300 98 F C 1.930 177.675 175.800 -0.093 0.000 1.086 98 F CA 0.924 58.861 58.000 -0.104 0.000 1.375 98 F CB 0.026 38.960 39.000 -0.110 0.000 1.045 98 F HN -0.072 nan 8.300 nan 0.000 0.516 99 K N 0.040 120.475 120.400 0.059 0.000 2.155 99 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 99 K C 1.920 178.474 176.600 -0.077 0.000 1.052 99 K CA 0.866 57.150 56.287 -0.006 0.000 0.948 99 K CB -0.196 32.286 32.500 -0.031 0.000 0.728 99 K HN 0.257 nan 8.250 nan 0.000 0.448 100 L N 0.341 121.447 121.223 -0.194 0.000 2.056 100 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 100 L C 2.286 179.102 176.870 -0.089 0.000 1.078 100 L CA 0.567 55.198 54.840 -0.348 0.000 0.749 100 L CB -0.444 41.269 42.059 -0.577 0.000 0.901 100 L HN 0.157 nan 8.230 nan 0.000 0.433 101 L N -0.466 120.695 121.223 -0.104 0.000 2.056 101 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 101 L C 2.601 179.466 176.870 -0.008 0.000 1.078 101 L CA 1.669 56.459 54.840 -0.084 0.000 0.749 101 L CB -0.540 41.411 42.059 -0.180 0.000 0.901 101 L HN 0.066 nan 8.230 nan 0.000 0.433 102 S N -1.030 114.683 115.700 0.022 0.000 2.353 102 S HA -0.310 4.160 4.470 -0.000 0.000 0.222 102 S C 1.954 176.626 174.600 0.120 0.000 1.035 102 S CA 1.613 59.858 58.200 0.076 0.000 1.025 102 S CB -0.717 62.532 63.200 0.082 0.000 0.902 102 S HN 0.765 nan 8.310 nan 0.000 0.440 103 H N 1.737 120.834 119.070 0.045 0.000 2.319 103 H HA -0.057 4.499 4.556 -0.000 0.000 0.297 103 H C 2.167 177.541 175.328 0.076 0.000 1.097 103 H CA 2.077 58.170 56.048 0.075 0.000 1.285 103 H CB -0.661 29.144 29.762 0.071 0.000 1.368 103 H HN 0.245 nan 8.280 nan 0.000 0.495 104 S N -0.106 115.566 115.700 -0.046 0.000 2.374 104 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 104 S C 2.324 176.860 174.600 -0.107 0.000 1.037 104 S CA 1.331 59.476 58.200 -0.092 0.000 1.024 104 S CB -0.486 62.719 63.200 0.008 0.000 0.861 104 S HN 0.399 nan 8.310 nan 0.000 0.456 105 L N 0.849 122.052 121.223 -0.034 0.000 2.093 105 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 105 L C 2.040 178.901 176.870 -0.015 0.000 1.085 105 L CA 1.016 55.869 54.840 0.022 0.000 0.755 105 L CB -0.203 41.919 42.059 0.105 0.000 0.904 105 L HN 0.302 nan 8.230 nan 0.000 0.435 106 L N -1.836 119.372 121.223 -0.025 0.000 2.109 106 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 106 L C 2.414 179.061 176.870 -0.372 0.000 1.086 106 L CA 0.586 55.382 54.840 -0.073 0.000 0.760 106 L CB -0.513 41.615 42.059 0.114 0.000 0.910 106 L HN 0.058 nan 8.230 nan 0.000 0.437 107 V N -0.248 119.462 119.914 -0.341 0.000 2.287 107 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 107 V C 2.581 178.461 176.094 -0.356 0.000 1.053 107 V CA 2.435 64.513 62.300 -0.371 0.000 1.027 107 V CB -0.831 30.768 31.823 -0.373 0.000 0.646 107 V HN 0.496 nan 8.190 nan 0.000 0.447 108 T N 0.508 114.898 114.554 -0.273 0.000 2.708 108 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 108 T C 1.884 176.384 174.700 -0.333 0.000 1.037 108 T CA 1.610 63.578 62.100 -0.221 0.000 1.146 108 T CB -0.314 68.477 68.868 -0.128 0.000 0.865 108 T HN 0.306 nan 8.240 nan 0.000 0.435 109 L N 0.737 121.717 121.223 -0.405 0.000 2.093 109 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 109 L C 3.114 179.601 176.870 -0.639 0.000 1.085 109 L CA 1.077 55.645 54.840 -0.454 0.000 0.755 109 L CB -0.771 41.173 42.059 -0.191 0.000 0.904 109 L HN 0.250 nan 8.230 nan 0.000 0.435 110 A N 0.454 122.653 122.820 -1.036 0.000 1.883 110 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 110 A C 2.559 179.835 177.584 -0.513 0.000 1.186 110 A CA 2.219 53.629 52.037 -1.045 0.000 0.624 110 A CB -0.764 17.638 19.000 -0.997 0.000 0.822 110 A HN 0.520 nan 8.150 nan 0.000 0.444 111 S N -1.063 114.344 115.700 -0.489 0.000 2.402 111 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 111 S C 1.764 176.012 174.600 -0.586 0.000 1.021 111 S CA 1.317 59.225 58.200 -0.486 0.000 0.974 111 S CB -0.745 62.154 63.200 -0.501 0.000 0.800 111 S HN 0.713 nan 8.310 nan 0.000 0.484 112 H N 0.704 119.553 119.070 -0.368 0.000 2.547 112 H HA 0.372 4.928 4.556 -0.000 0.000 0.272 112 H C 0.233 175.428 175.328 -0.222 0.000 0.971 112 H CA 0.636 56.486 56.048 -0.330 0.000 1.245 112 H CB 0.288 29.695 29.762 -0.591 0.000 1.440 112 H HN 0.397 nan 8.280 nan 0.000 0.540 113 L N 2.394 123.542 121.223 -0.124 0.000 2.678 113 L HA 0.217 4.557 4.340 -0.000 0.000 0.250 113 L C -1.836 175.034 176.870 -0.001 0.000 1.455 113 L CA -1.268 53.553 54.840 -0.033 0.000 0.823 113 L CB 1.645 43.715 42.059 0.018 0.000 1.107 113 L HN -0.091 nan 8.230 nan 0.000 0.514 114 P HA -0.089 nan 4.420 nan 0.000 0.218 114 P C 1.305 178.636 177.300 0.051 0.000 1.149 114 P CA 1.078 64.175 63.100 -0.005 0.000 0.817 114 P CB 0.560 32.232 31.700 -0.047 0.000 0.785 115 S N 0.056 115.777 115.700 0.036 0.000 2.357 115 S HA -0.079 4.391 4.470 -0.000 0.000 0.221 115 S C 1.615 176.251 174.600 0.060 0.000 1.031 115 S CA 1.224 59.447 58.200 0.039 0.000 0.982 115 S CB -0.719 62.495 63.200 0.022 0.000 0.853 115 S HN 0.262 nan 8.310 nan 0.000 0.458 116 D N 0.239 120.685 120.400 0.077 0.000 2.194 116 D HA -0.003 4.637 4.640 -0.000 0.000 0.204 116 D C 0.330 176.710 176.300 0.133 0.000 0.964 116 D CA 0.475 54.528 54.000 0.089 0.000 0.846 116 D CB -0.124 40.725 40.800 0.082 0.000 0.962 116 D HN 0.300 nan 8.370 nan 0.000 0.490 117 F N 3.335 123.282 119.950 -0.005 0.000 2.678 117 F HA 0.023 4.550 4.527 -0.000 0.000 0.358 117 F C 0.913 176.729 175.800 0.028 0.000 1.256 117 F CA -0.346 57.655 58.000 0.001 0.000 1.278 117 F CB -0.522 38.451 39.000 -0.046 0.000 1.681 117 F HN -0.258 nan 8.300 nan 0.000 0.661 118 T N 1.215 115.735 114.554 -0.057 0.000 2.788 118 T HA 0.231 4.581 4.350 -0.000 0.000 0.287 118 T C -1.573 173.058 174.700 -0.115 0.000 1.007 118 T CA -1.604 60.470 62.100 -0.043 0.000 1.005 118 T CB 1.142 69.995 68.868 -0.025 0.000 1.012 118 T HN 0.114 nan 8.240 nan 0.000 0.530 119 P HA -0.042 nan 4.420 nan 0.000 0.216 119 P C 1.591 178.837 177.300 -0.090 0.000 1.150 119 P CA 1.417 64.494 63.100 -0.038 0.000 0.837 119 P CB -0.295 31.396 31.700 -0.016 0.000 0.786 120 A N -0.737 122.037 122.820 -0.078 0.000 1.898 120 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 120 A C 2.348 179.880 177.584 -0.086 0.000 1.181 120 A CA 1.627 53.621 52.037 -0.071 0.000 0.620 120 A CB -1.595 17.378 19.000 -0.046 0.000 0.819 120 A HN 0.035 nan 8.150 nan 0.000 0.442 121 V N -0.437 119.406 119.914 -0.119 0.000 2.358 121 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 121 V C 2.409 178.372 176.094 -0.219 0.000 1.047 121 V CA 2.214 64.429 62.300 -0.141 0.000 1.035 121 V CB -0.982 30.763 31.823 -0.129 0.000 0.658 121 V HN 0.853 nan 8.190 nan 0.000 0.452 122 H N 0.145 118.876 119.070 -0.564 0.000 2.319 122 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 122 H C 2.258 177.468 175.328 -0.197 0.000 1.092 122 H CA 1.472 57.137 56.048 -0.639 0.000 1.302 122 H CB 0.106 29.489 29.762 -0.631 0.000 1.373 122 H HN 0.420 nan 8.280 nan 0.000 0.497 123 A N 0.218 122.977 122.820 -0.101 0.000 1.877 123 A HA -0.173 4.146 4.320 -0.000 0.000 0.216 123 A C 2.600 180.178 177.584 -0.009 0.000 1.186 123 A CA 1.865 53.842 52.037 -0.099 0.000 0.620 123 A CB -0.783 18.150 19.000 -0.112 0.000 0.822 123 A HN 0.511 nan 8.150 nan 0.000 0.443 124 S N -0.114 115.584 115.700 -0.002 0.000 2.383 124 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 124 S C 1.813 176.476 174.600 0.105 0.000 1.026 124 S CA 1.298 59.518 58.200 0.033 0.000 0.981 124 S CB -0.425 62.776 63.200 0.002 0.000 0.818 124 S HN 0.483 nan 8.310 nan 0.000 0.472 125 L N 1.134 122.435 121.223 0.129 0.000 2.093 125 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 125 L C 2.387 179.429 176.870 0.287 0.000 1.085 125 L CA 1.499 56.491 54.840 0.253 0.000 0.755 125 L CB -0.556 41.674 42.059 0.286 0.000 0.904 125 L HN 0.322 nan 8.230 nan 0.000 0.435 126 D N 0.053 120.587 120.400 0.225 0.000 2.097 126 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 126 D C 2.190 178.565 176.300 0.125 0.000 0.989 126 D CA 1.348 55.460 54.000 0.187 0.000 0.827 126 D CB 0.204 41.104 40.800 0.167 0.000 0.966 126 D HN 0.088 nan 8.370 nan 0.000 0.456 127 K N -0.789 119.679 120.400 0.112 0.000 2.026 127 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 127 K C 2.043 178.704 176.600 0.103 0.000 1.048 127 K CA 1.102 57.438 56.287 0.081 0.000 0.929 127 K CB -0.379 32.161 32.500 0.066 0.000 0.713 127 K HN 0.215 nan 8.250 nan 0.000 0.439 128 F N 1.986 121.935 119.950 -0.001 0.000 2.069 128 F HA -0.213 4.314 4.527 0.000 0.000 0.298 128 F C 1.685 177.473 175.800 -0.021 0.000 1.113 128 F CA 1.488 59.474 58.000 -0.022 0.000 1.214 128 F CB -0.391 38.589 39.000 -0.034 0.000 0.978 128 F HN -0.101 nan 8.300 nan 0.000 0.474 129 L N 0.086 121.195 121.223 -0.190 0.000 2.131 129 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 129 L C 2.784 179.554 176.870 -0.166 0.000 1.092 129 L CA 1.002 55.683 54.840 -0.265 0.000 0.759 129 L CB -1.202 40.834 42.059 -0.039 0.000 0.903 129 L HN 0.328 nan 8.230 nan 0.000 0.435 130 A N -0.066 122.704 122.820 -0.083 0.000 1.930 130 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 130 A C 2.104 179.617 177.584 -0.119 0.000 1.175 130 A CA 1.398 53.394 52.037 -0.069 0.000 0.627 130 A CB -0.414 18.568 19.000 -0.030 0.000 0.815 130 A HN 0.392 nan 8.150 nan 0.000 0.443 131 N N 0.247 118.865 118.700 -0.137 0.000 2.080 131 N HA -0.119 4.621 4.740 -0.000 0.000 0.189 131 N C 1.818 177.203 175.510 -0.208 0.000 1.036 131 N CA 1.677 54.640 53.050 -0.144 0.000 0.846 131 N CB -0.429 38.007 38.487 -0.086 0.000 1.015 131 N HN 0.234 nan 8.380 nan 0.000 0.423 132 V N 1.348 121.071 119.914 -0.319 0.000 2.287 132 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 132 V C 2.303 178.254 176.094 -0.237 0.000 1.053 132 V CA 1.534 63.651 62.300 -0.304 0.000 1.027 132 V CB -0.706 30.841 31.823 -0.459 0.000 0.646 132 V HN 0.270 nan 8.190 nan 0.000 0.447 133 S N -0.317 115.252 115.700 -0.219 0.000 2.374 133 S HA -0.260 4.210 4.470 -0.000 0.000 0.227 133 S C 2.061 176.393 174.600 -0.446 0.000 1.037 133 S CA 2.150 60.159 58.200 -0.319 0.000 1.024 133 S CB -0.535 62.583 63.200 -0.137 0.000 0.861 133 S HN 0.694 nan 8.310 nan 0.000 0.456 134 T N 1.893 116.284 114.554 -0.272 0.000 2.746 134 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 134 T C 1.927 176.507 174.700 -0.199 0.000 1.039 134 T CA 1.186 63.153 62.100 -0.221 0.000 1.142 134 T CB -0.370 68.406 68.868 -0.154 0.000 0.866 134 T HN 0.192 nan 8.240 nan 0.000 0.444 135 V N 1.573 121.377 119.914 -0.183 0.000 2.307 135 V HA -0.081 4.039 4.120 -0.000 0.000 0.245 135 V C 2.418 178.492 176.094 -0.034 0.000 1.045 135 V CA 1.426 63.662 62.300 -0.107 0.000 1.024 135 V CB -0.603 31.154 31.823 -0.109 0.000 0.651 135 V HN 0.464 nan 8.190 nan 0.000 0.449 136 L N 0.607 121.729 121.223 -0.169 0.000 2.275 136 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 136 L C 2.208 178.929 176.870 -0.249 0.000 1.119 136 L CA 1.775 56.504 54.840 -0.185 0.000 0.790 136 L CB -0.799 41.096 42.059 -0.273 0.000 0.919 136 L HN 0.582 nan 8.230 nan 0.000 0.443 137 T N -5.573 108.761 114.554 -0.367 0.000 3.092 137 T HA 0.185 4.535 4.350 -0.000 0.000 0.258 137 T C 0.617 175.261 174.700 -0.093 0.000 1.031 137 T CA -0.296 61.639 62.100 -0.275 0.000 0.925 137 T CB 0.298 68.903 68.868 -0.439 0.000 1.036 137 T HN -0.030 nan 8.240 nan 0.000 0.544 138 S N 1.487 117.182 115.700 -0.008 0.000 2.475 138 S HA 0.458 4.928 4.470 -0.000 0.000 0.298 138 S C -0.217 174.474 174.600 0.152 0.000 1.119 138 S CA -0.898 57.356 58.200 0.089 0.000 1.085 138 S CB 1.325 64.602 63.200 0.127 0.000 1.028 138 S HN 0.327 nan 8.310 nan 0.000 0.489 139 K N 2.872 123.330 120.400 0.097 0.000 2.319 139 K HA 0.173 4.493 4.320 -0.000 0.000 0.237 139 K C -0.261 176.361 176.600 0.037 0.000 1.113 139 K CA -0.205 56.090 56.287 0.014 0.000 1.072 139 K CB 0.070 32.575 32.500 0.010 0.000 1.734 139 K HN 0.760 nan 8.250 nan 0.000 0.429 140 Y N -0.709 119.573 120.300 -0.030 0.000 2.478 140 Y HA 0.258 4.808 4.550 -0.000 0.000 0.261 140 Y C 0.445 176.325 175.900 -0.033 0.000 1.127 140 Y CA -0.896 57.185 58.100 -0.032 0.000 1.288 140 Y CB -0.063 38.377 38.460 -0.032 0.000 1.084 140 Y HN 0.008 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.258 120.500 -0.404 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 55.930 56.100 -0.284 0.000 0.921 141 R CB 0.000 30.087 30.300 -0.356 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535