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 1lfz_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 0.000 176.103 176.094 0.016 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 2.458 123.695 121.223 0.022 0.000 2.443 2 L HA -0.069 4.271 4.340 -0.000 0.000 0.645 2 L C 0.232 177.118 176.870 0.027 0.000 1.007 2 L CA 0.262 55.125 54.840 0.038 0.000 1.350 2 L CB -0.985 41.115 42.059 0.069 0.000 2.011 2 L HN 0.938 nan 8.230 nan 0.000 0.954 3 S N 3.680 119.392 115.700 0.019 0.000 2.580 3 S HA 0.315 4.785 4.470 -0.000 0.000 0.266 3 S C -0.709 173.897 174.600 0.010 0.000 1.354 3 S CA -0.303 57.903 58.200 0.011 0.000 1.008 3 S CB 0.975 64.178 63.200 0.006 0.000 0.898 3 S HN 0.602 nan 8.310 nan 0.000 0.555 4 P HA -0.001 nan 4.420 nan 0.000 0.231 4 P C 0.939 178.239 177.300 0.000 0.000 1.158 4 P CA 1.274 64.375 63.100 0.002 0.000 0.763 4 P CB -0.230 31.471 31.700 0.000 0.000 0.805 5 A N 0.317 123.138 122.820 0.002 0.000 1.901 5 A HA -0.030 4.290 4.320 -0.000 0.000 0.210 5 A C 1.948 179.532 177.584 0.001 0.000 1.208 5 A CA 0.957 52.994 52.037 0.000 0.000 0.644 5 A CB -0.805 18.194 19.000 -0.001 0.000 0.863 5 A HN -0.007 nan 8.150 nan 0.000 0.454 6 D N 0.923 121.327 120.400 0.007 0.000 2.123 6 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 6 D C 1.918 178.217 176.300 -0.002 0.000 0.992 6 D CA 1.779 55.787 54.000 0.013 0.000 0.833 6 D CB -0.332 40.488 40.800 0.034 0.000 0.954 6 D HN 0.756 nan 8.370 nan 0.000 0.455 7 K N 0.114 120.513 120.400 -0.002 0.000 2.360 7 K HA -0.043 4.277 4.320 -0.000 0.000 0.201 7 K C 1.512 178.089 176.600 -0.039 0.000 1.046 7 K CA 1.164 57.437 56.287 -0.025 0.000 0.945 7 K CB -0.206 32.291 32.500 -0.005 0.000 0.750 7 K HN -0.013 nan 8.250 nan 0.000 0.464 8 T N 0.958 115.499 114.554 -0.020 0.000 3.010 8 T HA 0.016 4.366 4.350 -0.000 0.000 0.252 8 T C 1.405 176.100 174.700 -0.009 0.000 1.047 8 T CA 0.910 63.002 62.100 -0.013 0.000 1.140 8 T CB -0.193 68.672 68.868 -0.005 0.000 0.885 8 T HN 0.394 nan 8.240 nan 0.000 0.464 9 N N 0.640 119.335 118.700 -0.008 0.000 2.244 9 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 9 N C 1.716 177.227 175.510 0.001 0.000 1.016 9 N CA 0.626 53.677 53.050 0.002 0.000 0.866 9 N CB -0.054 38.434 38.487 0.003 0.000 0.980 9 N HN 0.092 nan 8.380 nan 0.000 0.430 10 V N 1.444 121.328 119.914 -0.049 0.000 2.231 10 V HA -0.208 3.912 4.120 -0.000 0.000 0.240 10 V C 1.973 178.025 176.094 -0.070 0.000 1.039 10 V CA 1.535 63.758 62.300 -0.128 0.000 0.998 10 V CB -0.496 31.096 31.823 -0.386 0.000 0.639 10 V HN 0.228 nan 8.190 nan 0.000 0.451 11 K N 0.382 120.723 120.400 -0.097 0.000 2.097 11 K HA -0.316 4.004 4.320 -0.000 0.000 0.214 11 K C 2.232 178.875 176.600 0.072 0.000 1.052 11 K CA 1.977 58.256 56.287 -0.014 0.000 0.932 11 K CB -0.611 31.875 32.500 -0.025 0.000 0.716 11 K HN 0.504 nan 8.250 nan 0.000 0.455 12 A N 1.392 124.242 122.820 0.050 0.000 1.845 12 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 12 A C 2.443 180.084 177.584 0.095 0.000 1.195 12 A CA 2.039 54.113 52.037 0.061 0.000 0.616 12 A CB -1.000 18.025 19.000 0.042 0.000 0.832 12 A HN 0.377 nan 8.150 nan 0.000 0.443 13 A N -1.782 121.106 122.820 0.112 0.000 1.948 13 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 13 A C 2.143 179.847 177.584 0.201 0.000 1.177 13 A CA 1.535 53.666 52.037 0.156 0.000 0.636 13 A CB -0.882 18.229 19.000 0.185 0.000 0.815 13 A HN 0.840 nan 8.150 nan 0.000 0.449 14 W N 0.181 121.480 121.300 -0.002 0.000 2.408 14 W HA -0.080 4.580 4.660 -0.000 0.000 0.311 14 W C 2.310 178.837 176.519 0.013 0.000 1.190 14 W CA 1.240 58.588 57.345 0.005 0.000 1.321 14 W CB -0.516 28.912 29.460 -0.053 0.000 1.143 14 W HN 0.422 nan 8.180 nan 0.000 0.501 15 G N 0.861 109.753 108.800 0.153 0.000 2.513 15 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 15 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 15 G C 1.473 176.365 174.900 -0.013 0.000 1.160 15 G CA 0.764 45.896 45.100 0.054 0.000 0.767 15 G HN 0.037 nan 8.290 nan 0.000 0.571 16 K N 0.395 120.800 120.400 0.010 0.000 2.616 16 K HA 0.104 4.423 4.320 -0.000 0.000 0.192 16 K C 2.019 178.602 176.600 -0.028 0.000 1.031 16 K CA 0.151 56.441 56.287 0.005 0.000 1.004 16 K CB 0.108 32.633 32.500 0.041 0.000 0.810 16 K HN 0.359 nan 8.250 nan 0.000 0.497 17 V N -0.859 118.978 119.914 -0.129 0.000 2.484 17 V HA 0.140 4.260 4.120 -0.000 0.000 0.236 17 V C 1.274 177.216 176.094 -0.254 0.000 1.062 17 V CA 0.997 63.162 62.300 -0.225 0.000 1.081 17 V CB -0.513 30.994 31.823 -0.527 0.000 0.751 17 V HN 0.531 nan 8.190 nan 0.000 0.484 18 G N -0.008 108.620 108.800 -0.286 0.000 2.642 18 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.231 18 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.231 18 G C 0.891 175.632 174.900 -0.266 0.000 1.338 18 G CA -0.001 44.967 45.100 -0.219 0.000 0.883 18 G HN 1.118 nan 8.290 nan 0.000 0.570 19 A N -1.903 120.782 122.820 -0.225 0.000 2.009 19 A HA -0.228 4.091 4.320 -0.000 0.000 0.222 19 A C 1.999 179.406 177.584 -0.295 0.000 1.175 19 A CA 2.724 54.623 52.037 -0.229 0.000 0.651 19 A CB -0.813 18.050 19.000 -0.228 0.000 0.815 19 A HN 1.017 nan 8.150 nan 0.000 0.459 20 H N -0.412 118.384 119.070 -0.457 0.000 2.492 20 H HA -0.085 4.471 4.556 -0.000 0.000 0.296 20 H C 2.474 177.198 175.328 -1.006 0.000 1.095 20 H CA 1.039 56.626 56.048 -0.770 0.000 1.281 20 H CB -0.594 28.533 29.762 -1.058 0.000 1.374 20 H HN 0.559 nan 8.280 nan 0.000 0.545 21 A N 0.532 122.970 122.820 -0.636 0.000 1.881 21 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 21 A C 2.893 180.364 177.584 -0.188 0.000 1.215 21 A CA 2.236 53.968 52.037 -0.508 0.000 0.648 21 A CB -1.367 17.389 19.000 -0.406 0.000 0.832 21 A HN 0.506 nan 8.150 nan 0.000 0.455 22 G N -1.003 107.730 108.800 -0.111 0.000 2.491 22 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 22 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 22 G C 1.415 176.331 174.900 0.027 0.000 1.180 22 G CA 1.038 46.134 45.100 -0.006 0.000 0.774 22 G HN 0.667 nan 8.290 nan 0.000 0.562 23 E N -0.503 119.693 120.200 -0.008 0.000 2.219 23 E HA -0.142 4.208 4.350 -0.000 0.000 0.198 23 E C 2.076 178.829 176.600 0.254 0.000 0.998 23 E CA 0.784 57.241 56.400 0.096 0.000 0.818 23 E CB -0.222 29.554 29.700 0.127 0.000 0.741 23 E HN 0.767 nan 8.360 nan 0.000 0.477 24 Y N -0.615 119.691 120.300 0.010 0.000 2.337 24 Y HA -0.063 4.487 4.550 -0.000 0.000 0.293 24 Y C 2.573 178.511 175.900 0.063 0.000 1.123 24 Y CA -0.011 58.105 58.100 0.026 0.000 1.201 24 Y CB -0.039 38.410 38.460 -0.019 0.000 1.011 24 Y HN 0.135 nan 8.280 nan 0.000 0.545 25 G N 0.617 109.560 108.800 0.239 0.000 2.484 25 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.215 25 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.215 25 G C 1.888 176.876 174.900 0.146 0.000 1.219 25 G CA 1.158 46.370 45.100 0.188 0.000 0.791 25 G HN 0.414 nan 8.290 nan 0.000 0.550 26 A N 0.664 123.568 122.820 0.140 0.000 1.927 26 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 26 A C 2.205 179.854 177.584 0.107 0.000 1.185 26 A CA 2.374 54.486 52.037 0.125 0.000 0.639 26 A CB -0.600 18.461 19.000 0.102 0.000 0.820 26 A HN 0.553 nan 8.150 nan 0.000 0.451 27 E N -0.442 119.827 120.200 0.116 0.000 2.072 27 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 27 E C 2.170 178.784 176.600 0.024 0.000 0.985 27 E CA 0.920 57.371 56.400 0.085 0.000 0.801 27 E CB -0.264 29.499 29.700 0.105 0.000 0.750 27 E HN 0.552 nan 8.360 nan 0.000 0.452 28 A N 1.248 124.083 122.820 0.025 0.000 1.902 28 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 28 A C 2.204 179.728 177.584 -0.100 0.000 1.181 28 A CA 1.147 53.168 52.037 -0.026 0.000 0.623 28 A CB -0.645 18.370 19.000 0.026 0.000 0.818 28 A HN 0.295 nan 8.150 nan 0.000 0.443 29 L N -0.899 120.259 121.223 -0.107 0.000 1.994 29 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 29 L C 2.694 179.328 176.870 -0.393 0.000 1.071 29 L CA 2.004 56.631 54.840 -0.355 0.000 0.745 29 L CB -0.685 41.318 42.059 -0.093 0.000 0.892 29 L HN 0.609 nan 8.230 nan 0.000 0.431 30 E N 0.548 120.732 120.200 -0.027 0.000 2.070 30 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 30 E C 2.349 178.958 176.600 0.015 0.000 1.004 30 E CA 1.447 57.909 56.400 0.103 0.000 0.805 30 E CB 0.041 29.819 29.700 0.130 0.000 0.744 30 E HN 0.332 nan 8.360 nan 0.000 0.451 31 R N 0.011 120.484 120.500 -0.045 0.000 2.096 31 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 31 R C 2.624 178.892 176.300 -0.053 0.000 1.139 31 R CA 2.067 58.131 56.100 -0.061 0.000 0.952 31 R CB -0.475 29.774 30.300 -0.085 0.000 0.854 31 R HN 0.382 nan 8.270 nan 0.000 0.436 32 M N 0.103 119.640 119.600 -0.105 0.000 2.067 32 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 32 M C 1.480 177.785 176.300 0.007 0.000 1.069 32 M CA 1.834 57.114 55.300 -0.033 0.000 1.117 32 M CB -0.079 32.361 32.600 -0.268 0.000 1.334 32 M HN 0.014 nan 8.290 nan 0.000 0.407 33 F N 0.420 120.407 119.950 0.061 0.000 2.269 33 F HA -0.142 4.385 4.527 -0.000 0.000 0.301 33 F C 1.872 177.687 175.800 0.024 0.000 1.082 33 F CA 0.983 59.010 58.000 0.044 0.000 1.360 33 F CB -0.947 38.051 39.000 -0.003 0.000 1.041 33 F HN 0.177 nan 8.300 nan 0.000 0.512 34 L N -1.477 119.831 121.223 0.142 0.000 2.168 34 L HA -0.012 4.328 4.340 -0.000 0.000 0.203 34 L C 2.394 179.220 176.870 -0.073 0.000 1.078 34 L CA 1.141 56.005 54.840 0.040 0.000 0.780 34 L CB -1.021 41.043 42.059 0.008 0.000 0.939 34 L HN -0.106 nan 8.230 nan 0.000 0.451 35 S N -0.863 114.731 115.700 -0.176 0.000 2.345 35 S HA 0.028 4.498 4.470 -0.000 0.000 0.219 35 S C 0.450 174.599 174.600 -0.752 0.000 1.031 35 S CA 0.971 58.852 58.200 -0.531 0.000 0.984 35 S CB -0.176 62.598 63.200 -0.710 0.000 0.874 35 S HN 0.216 nan 8.310 nan 0.000 0.451 36 F N 1.895 121.884 119.950 0.065 0.000 2.389 36 F HA 0.361 4.888 4.527 -0.000 0.000 0.327 36 F C -1.724 174.154 175.800 0.130 0.000 1.204 36 F CA -2.303 55.748 58.000 0.085 0.000 1.209 36 F CB 0.878 39.922 39.000 0.074 0.000 1.460 36 F HN 0.063 nan 8.300 nan 0.000 0.537 37 P HA -0.280 nan 4.420 nan 0.000 0.218 37 P C 1.907 179.336 177.300 0.216 0.000 1.146 37 P CA 1.710 64.923 63.100 0.189 0.000 0.820 37 P CB 0.159 31.922 31.700 0.105 0.000 0.778 38 T N -0.096 114.588 114.554 0.218 0.000 2.699 38 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 38 T C 1.852 176.713 174.700 0.269 0.000 1.036 38 T CA 2.994 65.214 62.100 0.200 0.000 1.147 38 T CB -1.339 67.643 68.868 0.190 0.000 0.862 38 T HN 0.325 nan 8.240 nan 0.000 0.446 39 T N -0.381 114.385 114.554 0.353 0.000 2.977 39 T HA -0.023 4.327 4.350 -0.000 0.000 0.271 39 T C 1.790 176.875 174.700 0.642 0.000 1.105 39 T CA 1.059 63.451 62.100 0.487 0.000 1.116 39 T CB -0.456 68.653 68.868 0.401 0.000 0.878 39 T HN 0.538 nan 8.240 nan 0.000 0.509 40 K N 1.069 121.746 120.400 0.461 0.000 2.283 40 K HA -0.016 4.304 4.320 -0.000 0.000 0.202 40 K C 1.361 178.099 176.600 0.231 0.000 1.048 40 K CA 1.150 57.626 56.287 0.315 0.000 0.948 40 K CB -0.352 32.228 32.500 0.133 0.000 0.742 40 K HN 0.367 nan 8.250 nan 0.000 0.458 41 T N 0.910 115.546 114.554 0.136 0.000 3.658 41 T HA -0.022 4.328 4.350 -0.000 0.000 0.250 41 T C 0.138 174.639 174.700 -0.331 0.000 1.060 41 T CA 0.639 62.683 62.100 -0.093 0.000 0.962 41 T CB -0.294 68.471 68.868 -0.171 0.000 1.075 41 T HN 0.236 nan 8.240 nan 0.000 0.610 42 Y N -1.368 118.912 120.300 -0.034 0.000 2.437 42 Y HA 0.357 4.907 4.550 -0.000 0.000 0.266 42 Y C 0.422 175.895 175.900 -0.711 0.000 1.077 42 Y CA -0.914 56.964 58.100 -0.370 0.000 1.235 42 Y CB 0.845 39.039 38.460 -0.444 0.000 1.303 42 Y HN 0.238 nan 8.280 nan 0.000 0.536 43 F N 1.156 121.064 119.950 -0.069 0.000 2.831 43 F HA 0.383 4.910 4.527 -0.000 0.000 0.355 43 F C -1.783 173.969 175.800 -0.080 0.000 1.341 43 F CA -2.523 55.319 58.000 -0.263 0.000 1.201 43 F CB 0.184 38.848 39.000 -0.560 0.000 1.058 43 F HN -0.131 nan 8.300 nan 0.000 0.514 44 P HA -0.242 nan 4.420 nan 0.000 0.215 44 P C 1.426 178.847 177.300 0.202 0.000 1.153 44 P CA 1.897 65.059 63.100 0.102 0.000 0.853 44 P CB -0.179 31.528 31.700 0.012 0.000 0.788 45 H N -1.573 117.495 119.070 -0.004 0.000 2.567 45 H HA 0.114 4.670 4.556 -0.000 0.000 0.276 45 H C 0.366 175.914 175.328 0.368 0.000 1.016 45 H CA -0.264 55.852 56.048 0.113 0.000 1.186 45 H CB -1.715 28.093 29.762 0.076 0.000 1.351 45 H HN 0.198 nan 8.280 nan 0.000 0.605 46 F N 0.950 120.828 119.950 -0.119 0.000 2.458 46 F HA 0.165 4.692 4.527 0.000 0.000 0.330 46 F C 0.161 175.896 175.800 -0.107 0.000 1.082 46 F CA -1.426 56.464 58.000 -0.183 0.000 0.995 46 F CB 1.603 40.480 39.000 -0.206 0.000 1.170 46 F HN 0.017 nan 8.300 nan 0.000 0.478 47 D N 3.412 123.842 120.400 0.049 0.000 2.494 47 D HA 0.168 4.808 4.640 -0.000 0.000 0.217 47 D C 0.308 176.591 176.300 -0.028 0.000 1.153 47 D CA -0.302 53.700 54.000 0.002 0.000 0.954 47 D CB 0.448 41.235 40.800 -0.022 0.000 1.034 47 D HN 0.220 nan 8.370 nan 0.000 0.518 48 L N 2.497 123.690 121.223 -0.050 0.000 2.885 48 L HA 0.014 4.354 4.340 -0.000 0.000 0.258 48 L C 1.163 178.032 176.870 -0.003 0.000 1.146 48 L CA 0.503 55.282 54.840 -0.101 0.000 0.922 48 L CB -1.997 39.919 42.059 -0.238 0.000 1.138 48 L HN 0.355 nan 8.230 nan 0.000 0.431 49 S N -1.261 114.443 115.700 0.006 0.000 2.580 49 S HA -0.127 4.343 4.470 -0.000 0.000 0.261 49 S C 1.700 176.349 174.600 0.082 0.000 1.366 49 S CA 0.151 58.376 58.200 0.041 0.000 0.996 49 S CB 0.545 63.754 63.200 0.016 0.000 0.902 49 S HN 0.603 nan 8.310 nan 0.000 0.566 50 H N 1.160 120.240 119.070 0.015 0.000 2.457 50 H HA 0.129 4.685 4.556 -0.000 0.000 0.294 50 H C 1.487 176.826 175.328 0.019 0.000 1.064 50 H CA 2.098 58.159 56.048 0.022 0.000 1.330 50 H CB -0.529 29.242 29.762 0.015 0.000 1.395 50 H HN 0.564 nan 8.280 nan 0.000 0.541 51 G N -0.895 107.742 108.800 -0.271 0.000 3.441 51 G HA2 0.008 3.968 3.960 -0.000 0.000 0.263 51 G HA3 0.008 3.968 3.960 -0.000 0.000 0.263 51 G C -0.157 174.654 174.900 -0.148 0.000 1.014 51 G CA 0.139 45.052 45.100 -0.312 0.000 0.833 51 G HN 0.379 nan 8.290 nan 0.000 0.514 52 S N 1.100 116.742 115.700 -0.098 0.000 3.480 52 S HA 0.125 4.594 4.470 -0.000 0.000 0.411 52 S C 1.806 176.343 174.600 -0.106 0.000 1.164 52 S CA 0.383 58.528 58.200 -0.092 0.000 1.084 52 S CB 0.181 63.327 63.200 -0.089 0.000 0.759 52 S HN 0.669 nan 8.310 nan 0.000 0.515 53 A N 4.661 127.418 122.820 -0.104 0.000 2.277 53 A HA -0.052 4.268 4.320 -0.000 0.000 0.208 53 A C 1.860 179.359 177.584 -0.141 0.000 1.202 53 A CA 0.981 52.960 52.037 -0.097 0.000 0.762 53 A CB -0.160 18.794 19.000 -0.078 0.000 0.770 53 A HN 0.930 nan 8.150 nan 0.000 0.487 54 Q N -1.294 118.377 119.800 -0.215 0.000 2.274 54 Q HA 0.002 4.342 4.340 -0.000 0.000 0.198 54 Q C 2.013 177.813 176.000 -0.334 0.000 0.955 54 Q CA 1.017 56.569 55.803 -0.417 0.000 0.859 54 Q CB -0.083 28.253 28.738 -0.670 0.000 0.956 54 Q HN 0.457 nan 8.270 nan 0.000 0.516 55 V N 1.776 121.578 119.914 -0.188 0.000 2.343 55 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 55 V C 2.229 178.357 176.094 0.057 0.000 1.051 55 V CA 2.006 64.311 62.300 0.008 0.000 1.036 55 V CB -0.517 31.351 31.823 0.076 0.000 0.654 55 V HN 0.223 nan 8.190 nan 0.000 0.451 56 K N 1.220 121.620 120.400 0.001 0.000 2.147 56 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 56 K C 2.012 178.628 176.600 0.026 0.000 1.049 56 K CA 1.698 57.994 56.287 0.015 0.000 0.936 56 K CB -0.919 31.569 32.500 -0.021 0.000 0.722 56 K HN 0.436 nan 8.250 nan 0.000 0.446 57 G N -1.080 107.718 108.800 -0.002 0.000 2.394 57 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.214 57 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.214 57 G C 1.438 176.395 174.900 0.095 0.000 1.176 57 G CA 0.979 46.088 45.100 0.016 0.000 0.786 57 G HN 0.485 nan 8.290 nan 0.000 0.533 58 H N 0.909 119.999 119.070 0.034 0.000 2.352 58 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 58 H C 2.651 178.074 175.328 0.158 0.000 1.097 58 H CA 1.919 58.066 56.048 0.165 0.000 1.311 58 H CB -0.576 29.368 29.762 0.303 0.000 1.377 58 H HN 0.258 nan 8.280 nan 0.000 0.504 59 G N 0.668 109.570 108.800 0.170 0.000 2.628 59 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.217 59 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.217 59 G C 1.619 176.561 174.900 0.069 0.000 1.240 59 G CA 1.204 46.372 45.100 0.114 0.000 0.792 59 G HN 0.429 nan 8.290 nan 0.000 0.593 60 K N 0.385 120.821 120.400 0.060 0.000 2.127 60 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 60 K C 2.576 179.203 176.600 0.045 0.000 1.050 60 K CA 1.894 58.209 56.287 0.047 0.000 0.929 60 K CB -0.162 32.358 32.500 0.033 0.000 0.715 60 K HN 0.317 nan 8.250 nan 0.000 0.457 61 K N 0.263 120.671 120.400 0.013 0.000 1.991 61 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 61 K C 2.181 178.768 176.600 -0.020 0.000 1.045 61 K CA 1.218 57.498 56.287 -0.012 0.000 0.937 61 K CB -0.212 32.257 32.500 -0.051 0.000 0.720 61 K HN -0.071 nan 8.250 nan 0.000 0.438 62 V N 1.964 121.823 119.914 -0.092 0.000 2.324 62 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 62 V C 2.435 178.591 176.094 0.103 0.000 1.060 62 V CA 2.109 64.402 62.300 -0.011 0.000 1.042 62 V CB -0.841 30.987 31.823 0.009 0.000 0.650 62 V HN 0.384 nan 8.190 nan 0.000 0.450 63 A N 0.229 123.140 122.820 0.152 0.000 1.859 63 A HA -0.342 3.978 4.320 -0.000 0.000 0.217 63 A C 1.962 179.710 177.584 0.273 0.000 1.198 63 A CA 2.509 54.716 52.037 0.283 0.000 0.629 63 A CB -1.041 18.095 19.000 0.226 0.000 0.830 63 A HN 0.561 nan 8.150 nan 0.000 0.446 64 D N -0.560 119.942 120.400 0.170 0.000 2.265 64 D HA 0.031 4.671 4.640 -0.000 0.000 0.208 64 D C 2.018 178.376 176.300 0.098 0.000 0.977 64 D CA 1.207 55.291 54.000 0.140 0.000 0.871 64 D CB -0.058 40.795 40.800 0.089 0.000 0.925 64 D HN 0.493 nan 8.370 nan 0.000 0.485 65 A N -0.070 122.796 122.820 0.077 0.000 1.874 65 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 65 A C 2.071 179.660 177.584 0.008 0.000 1.189 65 A CA 0.588 52.644 52.037 0.032 0.000 0.615 65 A CB -0.584 18.433 19.000 0.028 0.000 0.830 65 A HN 0.185 nan 8.150 nan 0.000 0.443 66 L N -0.562 120.672 121.223 0.018 0.000 2.131 66 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 66 L C 2.664 179.410 176.870 -0.208 0.000 1.092 66 L CA 1.585 56.376 54.840 -0.081 0.000 0.759 66 L CB -0.729 41.261 42.059 -0.116 0.000 0.903 66 L HN 0.332 nan 8.230 nan 0.000 0.435 67 T N -0.872 113.634 114.554 -0.081 0.000 2.770 67 T HA -0.133 4.217 4.350 -0.000 0.000 0.263 67 T C 1.834 176.538 174.700 0.007 0.000 1.039 67 T CA 1.109 63.185 62.100 -0.041 0.000 1.142 67 T CB -0.227 68.812 68.868 0.286 0.000 0.868 67 T HN 0.257 nan 8.240 nan 0.000 0.435 68 N N 1.528 120.245 118.700 0.029 0.000 2.137 68 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 68 N C 1.867 177.387 175.510 0.018 0.000 1.017 68 N CA 1.607 54.659 53.050 0.003 0.000 0.859 68 N CB -0.290 38.169 38.487 -0.047 0.000 1.002 68 N HN 0.422 nan 8.380 nan 0.000 0.428 69 A N 0.095 122.929 122.820 0.023 0.000 1.897 69 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 69 A C 2.493 180.188 177.584 0.185 0.000 1.181 69 A CA 1.178 53.270 52.037 0.092 0.000 0.620 69 A CB -0.670 18.366 19.000 0.060 0.000 0.821 69 A HN 0.140 nan 8.150 nan 0.000 0.443 70 V N -0.073 119.869 119.914 0.046 0.000 2.594 70 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 70 V C 2.878 178.952 176.094 -0.033 0.000 1.069 70 V CA 1.743 63.941 62.300 -0.171 0.000 1.082 70 V CB -0.974 30.544 31.823 -0.509 0.000 0.680 70 V HN 0.602 nan 8.190 nan 0.000 0.469 71 A N -0.902 121.960 122.820 0.070 0.000 1.930 71 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 71 A C 1.427 179.087 177.584 0.127 0.000 1.176 71 A CA 0.961 53.074 52.037 0.126 0.000 0.632 71 A CB -0.387 18.750 19.000 0.228 0.000 0.819 71 A HN 0.649 nan 8.150 nan 0.000 0.445 72 H N -1.020 118.057 119.070 0.012 0.000 2.476 72 H HA 0.330 4.886 4.556 -0.000 0.000 0.256 72 H C 1.137 176.481 175.328 0.027 0.000 1.321 72 H CA 0.045 56.101 56.048 0.014 0.000 1.056 72 H CB 0.341 30.109 29.762 0.009 0.000 1.643 72 H HN 0.126 nan 8.280 nan 0.000 0.541 73 V N 0.278 120.260 119.914 0.112 0.000 2.255 73 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 73 V C 1.188 177.329 176.094 0.077 0.000 1.051 73 V CA 2.078 64.447 62.300 0.116 0.000 1.018 73 V CB 0.117 31.987 31.823 0.077 0.000 0.641 73 V HN 0.477 nan 8.190 nan 0.000 0.445 74 D N 0.494 120.918 120.400 0.039 0.000 2.379 74 D HA 0.058 4.697 4.640 -0.000 0.000 0.243 74 D C 0.219 176.537 176.300 0.030 0.000 1.088 74 D CA 1.296 55.310 54.000 0.023 0.000 0.925 74 D CB -0.221 40.579 40.800 0.000 0.000 0.888 74 D HN 0.794 nan 8.370 nan 0.000 0.529 75 D N -0.507 119.926 120.400 0.055 0.000 0.000 75 D HA -0.022 4.618 4.640 -0.000 0.000 0.000 75 D C 0.825 177.176 176.300 0.084 0.000 0.000 75 D CA -0.119 53.917 54.000 0.060 0.000 0.000 75 D CB -0.280 40.559 40.800 0.064 0.000 0.000 75 D HN -0.145 nan 8.370 nan 0.000 0.000 76 M N 0.553 120.178 119.600 0.042 0.000 2.466 76 M HA 0.252 4.732 4.480 -0.000 0.000 0.265 76 M C -0.956 175.328 176.300 -0.027 0.000 1.122 76 M CA 0.092 55.398 55.300 0.009 0.000 1.157 76 M CB -1.338 31.244 32.600 -0.031 0.000 1.352 76 M HN 0.109 nan 8.290 nan 0.000 0.464 77 P HA -0.233 nan 4.420 nan 0.000 0.212 77 P C 0.764 178.044 177.300 -0.033 0.000 1.174 77 P CA 2.041 65.117 63.100 -0.039 0.000 0.934 77 P CB -0.434 31.248 31.700 -0.029 0.000 0.791 78 N N -0.752 117.939 118.700 -0.015 0.000 2.635 78 N HA -0.058 4.681 4.740 -0.000 0.000 0.191 78 N C 1.408 176.902 175.510 -0.027 0.000 1.155 78 N CA 0.879 53.921 53.050 -0.014 0.000 0.927 78 N CB -0.420 38.071 38.487 0.006 0.000 0.976 78 N HN 0.145 nan 8.380 nan 0.000 0.448 79 A N -0.854 121.939 122.820 -0.044 0.000 1.944 79 A HA 0.246 4.566 4.320 -0.000 0.000 0.207 79 A C 1.685 179.220 177.584 -0.081 0.000 1.265 79 A CA 0.175 52.156 52.037 -0.092 0.000 0.712 79 A CB 0.030 18.950 19.000 -0.133 0.000 0.915 79 A HN 0.266 nan 8.150 nan 0.000 0.470 80 L N 0.944 122.125 121.223 -0.070 0.000 2.529 80 L HA 0.011 4.351 4.340 -0.000 0.000 0.223 80 L C 2.426 179.266 176.870 -0.051 0.000 1.113 80 L CA 0.854 55.655 54.840 -0.064 0.000 0.861 80 L CB -0.132 41.874 42.059 -0.089 0.000 1.012 80 L HN 0.503 nan 8.230 nan 0.000 0.461 81 S N 0.818 116.486 115.700 -0.054 0.000 2.461 81 S HA -0.252 4.218 4.470 -0.000 0.000 0.246 81 S C 2.097 176.671 174.600 -0.043 0.000 1.007 81 S CA 1.031 59.199 58.200 -0.053 0.000 0.976 81 S CB -0.304 62.864 63.200 -0.053 0.000 0.763 81 S HN 0.400 nan 8.310 nan 0.000 0.508 82 A N 2.179 124.981 122.820 -0.031 0.000 1.858 82 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 82 A C 2.366 179.959 177.584 0.015 0.000 1.190 82 A CA 1.535 53.563 52.037 -0.015 0.000 0.617 82 A CB -0.837 18.156 19.000 -0.012 0.000 0.827 82 A HN 0.550 nan 8.150 nan 0.000 0.443 83 L N -0.662 120.586 121.223 0.042 0.000 2.072 83 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 83 L C 2.876 179.830 176.870 0.140 0.000 1.079 83 L CA 1.192 56.117 54.840 0.142 0.000 0.752 83 L CB -0.573 41.575 42.059 0.148 0.000 0.906 83 L HN 0.343 nan 8.230 nan 0.000 0.436 84 S N 0.138 115.853 115.700 0.024 0.000 2.378 84 S HA -0.268 4.202 4.470 -0.000 0.000 0.229 84 S C 1.547 176.147 174.600 0.001 0.000 1.052 84 S CA 1.949 60.137 58.200 -0.020 0.000 1.084 84 S CB -0.386 62.773 63.200 -0.069 0.000 0.950 84 S HN 0.437 nan 8.310 nan 0.000 0.440 85 D N 1.053 121.433 120.400 -0.033 0.000 2.092 85 D HA -0.075 4.565 4.640 -0.000 0.000 0.193 85 D C 1.911 178.216 176.300 0.008 0.000 0.994 85 D CA 0.697 54.650 54.000 -0.079 0.000 0.828 85 D CB -0.562 40.152 40.800 -0.144 0.000 0.963 85 D HN 0.211 nan 8.370 nan 0.000 0.450 86 L N 0.128 121.366 121.223 0.025 0.000 1.943 86 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 86 L C 2.287 179.152 176.870 -0.008 0.000 1.074 86 L CA 1.843 56.688 54.840 0.009 0.000 0.759 86 L CB -0.440 41.627 42.059 0.012 0.000 0.888 86 L HN 0.170 nan 8.230 nan 0.000 0.433 87 H N -0.443 118.663 119.070 0.061 0.000 2.353 87 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 87 H C 1.904 177.258 175.328 0.042 0.000 1.103 87 H CA 1.757 57.876 56.048 0.118 0.000 1.293 87 H CB -0.246 29.671 29.762 0.258 0.000 1.372 87 H HN 0.564 nan 8.280 nan 0.000 0.501 88 A N 0.227 123.045 122.820 -0.004 0.000 2.099 88 A HA -0.108 4.212 4.320 -0.000 0.000 0.206 88 A C 1.819 179.308 177.584 -0.157 0.000 1.464 88 A CA 1.152 52.964 52.037 -0.376 0.000 0.603 88 A CB -1.057 17.674 19.000 -0.449 0.000 1.056 88 A HN 0.462 nan 8.150 nan 0.000 0.492 89 H N -0.037 118.916 119.070 -0.194 0.000 2.272 89 H HA -0.223 4.333 4.556 -0.000 0.000 0.289 89 H C 2.053 177.353 175.328 -0.046 0.000 1.100 89 H CA 2.469 58.463 56.048 -0.091 0.000 1.209 89 H CB -0.181 29.539 29.762 -0.071 0.000 1.348 89 H HN 0.569 nan 8.280 nan 0.000 0.481 90 K N 0.262 120.712 120.400 0.083 0.000 1.991 90 K HA -0.015 4.305 4.320 -0.000 0.000 0.208 90 K C 2.075 178.676 176.600 0.002 0.000 1.038 90 K CA 0.996 57.299 56.287 0.026 0.000 0.943 90 K CB -0.204 32.297 32.500 0.001 0.000 0.736 90 K HN 0.150 nan 8.250 nan 0.000 0.440 91 L N 1.169 122.382 121.223 -0.018 0.000 2.362 91 L HA -0.023 4.317 4.340 -0.000 0.000 0.219 91 L C -0.051 176.883 176.870 0.106 0.000 1.134 91 L CA 0.241 55.078 54.840 -0.006 0.000 0.807 91 L CB -0.197 41.806 42.059 -0.093 0.000 0.927 91 L HN 0.293 nan 8.230 nan 0.000 0.447 92 R N 0.171 120.744 120.500 0.121 0.000 2.974 92 R HA -0.132 4.208 4.340 -0.000 0.000 0.258 92 R C -0.975 175.538 176.300 0.355 0.000 0.892 92 R CA 0.211 56.444 56.100 0.221 0.000 0.664 92 R CB -2.445 27.945 30.300 0.150 0.000 1.478 92 R HN 0.030 nan 8.270 nan 0.000 0.498 93 V N 2.010 122.155 119.914 0.385 0.000 2.406 93 V HA 0.097 4.217 4.120 -0.000 0.000 0.272 93 V C 1.091 177.395 176.094 0.349 0.000 1.043 93 V CA -0.715 61.747 62.300 0.270 0.000 0.915 93 V CB 1.675 33.550 31.823 0.087 0.000 0.988 93 V HN 0.275 nan 8.190 nan 0.000 0.466 94 D N 6.743 127.296 120.400 0.254 0.000 2.487 94 D HA 0.044 4.684 4.640 -0.000 0.000 0.243 94 D C -1.492 174.887 176.300 0.131 0.000 1.154 94 D CA -1.207 52.886 54.000 0.155 0.000 0.876 94 D CB 1.949 42.850 40.800 0.169 0.000 1.161 94 D HN 0.249 nan 8.370 nan 0.000 0.478 95 P HA -0.184 nan 4.420 nan 0.000 0.216 95 P C 1.627 179.042 177.300 0.192 0.000 1.153 95 P CA 0.503 63.755 63.100 0.254 0.000 0.858 95 P CB 0.182 31.903 31.700 0.036 0.000 0.789 96 V N 0.303 120.255 119.914 0.063 0.000 2.370 96 V HA -0.348 3.772 4.120 -0.000 0.000 0.252 96 V C 1.680 177.759 176.094 -0.024 0.000 1.068 96 V CA 2.295 64.603 62.300 0.014 0.000 1.061 96 V CB -1.398 30.421 31.823 -0.008 0.000 0.656 96 V HN 0.157 nan 8.190 nan 0.000 0.455 97 N N -0.964 117.698 118.700 -0.062 0.000 2.348 97 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 97 N C 1.395 176.742 175.510 -0.271 0.000 1.019 97 N CA 1.412 54.349 53.050 -0.188 0.000 0.880 97 N CB -0.231 38.086 38.487 -0.283 0.000 0.965 97 N HN 0.568 nan 8.380 nan 0.000 0.437 98 F N 1.091 121.016 119.950 -0.041 0.000 2.710 98 F HA 0.111 4.638 4.527 -0.000 0.000 0.298 98 F C 2.039 177.806 175.800 -0.055 0.000 1.137 98 F CA 0.472 58.445 58.000 -0.044 0.000 1.444 98 F CB 0.182 39.159 39.000 -0.038 0.000 1.111 98 F HN -0.092 nan 8.300 nan 0.000 0.580 99 K N 0.181 120.614 120.400 0.055 0.000 2.020 99 K HA 0.020 4.340 4.320 -0.000 0.000 0.206 99 K C 2.032 178.592 176.600 -0.066 0.000 1.038 99 K CA 0.831 57.115 56.287 -0.004 0.000 0.947 99 K CB -0.450 32.019 32.500 -0.052 0.000 0.744 99 K HN 0.164 nan 8.250 nan 0.000 0.442 100 L N 1.303 122.404 121.223 -0.204 0.000 2.010 100 L HA -0.282 4.058 4.340 -0.000 0.000 0.219 100 L C 2.590 179.385 176.870 -0.125 0.000 1.077 100 L CA 1.044 55.656 54.840 -0.380 0.000 0.773 100 L CB -0.812 40.894 42.059 -0.588 0.000 0.892 100 L HN 0.196 nan 8.230 nan 0.000 0.436 101 L N -0.088 121.082 121.223 -0.089 0.000 1.970 101 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 101 L C 2.629 179.522 176.870 0.037 0.000 1.071 101 L CA 2.003 56.821 54.840 -0.036 0.000 0.751 101 L CB -0.828 41.200 42.059 -0.052 0.000 0.889 101 L HN 0.096 nan 8.230 nan 0.000 0.432 102 S N -1.411 114.329 115.700 0.066 0.000 2.461 102 S HA -0.271 4.199 4.470 -0.000 0.000 0.246 102 S C 1.810 176.506 174.600 0.159 0.000 1.007 102 S CA 1.334 59.599 58.200 0.108 0.000 0.976 102 S CB -0.790 62.468 63.200 0.097 0.000 0.763 102 S HN 0.711 nan 8.310 nan 0.000 0.508 103 H N -0.542 118.540 119.070 0.020 0.000 2.306 103 H HA -0.036 4.520 4.556 -0.000 0.000 0.307 103 H C 2.073 177.437 175.328 0.060 0.000 1.061 103 H CA 1.404 57.479 56.048 0.046 0.000 1.359 103 H CB -0.218 29.551 29.762 0.013 0.000 1.407 103 H HN 0.407 nan 8.280 nan 0.000 0.517 104 C N 1.142 120.396 119.300 -0.077 0.000 2.403 104 C HA -0.129 4.331 4.460 -0.000 0.000 0.279 104 C C 2.845 177.774 174.990 -0.102 0.000 1.269 104 C CA 0.329 59.252 59.018 -0.159 0.000 1.774 104 C CB -1.149 26.561 27.740 -0.051 0.000 1.993 104 C HN 0.508 nan 8.230 nan 0.000 0.496 105 L N 0.274 121.497 121.223 -0.001 0.000 2.046 105 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 105 L C 2.392 179.294 176.870 0.053 0.000 1.077 105 L CA 1.744 56.624 54.840 0.068 0.000 0.747 105 L CB -0.764 41.384 42.059 0.148 0.000 0.896 105 L HN 0.325 nan 8.230 nan 0.000 0.432 106 L N -2.239 119.023 121.223 0.064 0.000 2.109 106 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 106 L C 2.353 179.124 176.870 -0.164 0.000 1.086 106 L CA 0.438 55.326 54.840 0.080 0.000 0.760 106 L CB -0.457 41.734 42.059 0.220 0.000 0.910 106 L HN 0.049 nan 8.230 nan 0.000 0.437 107 V N -0.487 119.283 119.914 -0.239 0.000 2.407 107 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 107 V C 2.529 178.378 176.094 -0.408 0.000 1.055 107 V CA 2.242 64.331 62.300 -0.352 0.000 1.049 107 V CB -0.682 30.904 31.823 -0.396 0.000 0.662 107 V HN 0.471 nan 8.190 nan 0.000 0.455 108 T N 0.194 114.546 114.554 -0.337 0.000 2.701 108 T HA -0.126 4.224 4.350 -0.000 0.000 0.263 108 T C 1.893 176.279 174.700 -0.523 0.000 1.040 108 T CA 1.371 63.226 62.100 -0.409 0.000 1.147 108 T CB -0.312 68.415 68.868 -0.235 0.000 0.865 108 T HN 0.185 nan 8.240 nan 0.000 0.426 109 L N 1.238 122.262 121.223 -0.333 0.000 2.042 109 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 109 L C 2.756 179.327 176.870 -0.498 0.000 1.076 109 L CA 1.617 56.297 54.840 -0.267 0.000 0.749 109 L CB -1.017 41.056 42.059 0.023 0.000 0.893 109 L HN 0.252 nan 8.230 nan 0.000 0.432 110 A N -0.924 121.374 122.820 -0.871 0.000 1.933 110 A HA -0.096 4.223 4.320 -0.000 0.000 0.218 110 A C 2.224 179.394 177.584 -0.691 0.000 1.175 110 A CA 1.564 52.828 52.037 -1.289 0.000 0.628 110 A CB -0.778 17.330 19.000 -1.486 0.000 0.814 110 A HN 0.376 nan 8.150 nan 0.000 0.444 111 A N -2.302 120.131 122.820 -0.646 0.000 2.278 111 A HA 0.223 4.543 4.320 -0.000 0.000 0.212 111 A C 1.409 178.604 177.584 -0.649 0.000 1.213 111 A CA 0.745 52.421 52.037 -0.602 0.000 0.840 111 A CB -0.382 18.226 19.000 -0.654 0.000 0.866 111 A HN 0.591 nan 8.150 nan 0.000 0.489 112 H N -1.601 117.254 119.070 -0.358 0.000 3.436 112 H HA 0.296 4.852 4.556 -0.000 0.000 0.244 112 H C -0.186 175.045 175.328 -0.161 0.000 1.009 112 H CA 0.132 55.994 56.048 -0.310 0.000 1.129 112 H CB 0.378 29.791 29.762 -0.581 0.000 1.473 112 H HN 0.307 nan 8.280 nan 0.000 0.510 113 L N 4.244 125.444 121.223 -0.040 0.000 2.506 113 L HA 0.251 4.591 4.340 -0.000 0.000 0.247 113 L C -1.628 175.257 176.870 0.025 0.000 1.141 113 L CA -1.251 53.608 54.840 0.031 0.000 0.973 113 L CB 1.689 43.800 42.059 0.087 0.000 1.319 113 L HN -0.026 nan 8.230 nan 0.000 0.455 114 P HA -0.117 nan 4.420 nan 0.000 0.218 114 P C 1.383 178.728 177.300 0.075 0.000 1.152 114 P CA 1.033 64.147 63.100 0.024 0.000 0.826 114 P CB 0.649 32.348 31.700 -0.002 0.000 0.790 115 A N 1.850 124.709 122.820 0.065 0.000 1.877 115 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 115 A C 1.989 179.624 177.584 0.086 0.000 1.186 115 A CA 1.787 53.864 52.037 0.066 0.000 0.620 115 A CB -0.999 18.032 19.000 0.051 0.000 0.822 115 A HN 0.306 nan 8.150 nan 0.000 0.443 116 E N -1.285 118.979 120.200 0.107 0.000 2.463 116 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 116 E C 0.323 177.021 176.600 0.164 0.000 1.041 116 E CA -0.355 56.113 56.400 0.113 0.000 0.879 116 E CB -0.423 29.335 29.700 0.097 0.000 0.997 116 E HN 0.478 nan 8.360 nan 0.000 0.478 117 F N 4.279 124.244 119.950 0.025 0.000 2.869 117 F HA 0.068 4.595 4.527 -0.000 0.000 0.298 117 F C 0.431 176.263 175.800 0.052 0.000 1.235 117 F CA -0.354 57.661 58.000 0.024 0.000 1.402 117 F CB -0.641 38.346 39.000 -0.022 0.000 1.142 117 F HN -0.174 nan 8.300 nan 0.000 0.529 118 T N -0.748 113.802 114.554 -0.006 0.000 2.855 118 T HA 0.041 4.391 4.350 -0.000 0.000 0.322 118 T C -1.462 173.164 174.700 -0.122 0.000 1.088 118 T CA -1.158 60.925 62.100 -0.029 0.000 1.104 118 T CB 0.860 69.724 68.868 -0.008 0.000 0.996 118 T HN 0.075 nan 8.240 nan 0.000 0.549 119 P HA -0.061 nan 4.420 nan 0.000 0.218 119 P C 1.714 178.952 177.300 -0.103 0.000 1.148 119 P CA 1.506 64.559 63.100 -0.078 0.000 0.822 119 P CB -0.307 31.367 31.700 -0.043 0.000 0.784 120 A N -0.587 122.191 122.820 -0.070 0.000 1.865 120 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 120 A C 2.331 179.880 177.584 -0.059 0.000 1.191 120 A CA 2.210 54.214 52.037 -0.055 0.000 0.623 120 A CB -1.728 17.254 19.000 -0.031 0.000 0.826 120 A HN 0.018 nan 8.150 nan 0.000 0.444 121 V N -0.329 119.543 119.914 -0.070 0.000 2.237 121 V HA -0.330 3.790 4.120 -0.000 0.000 0.245 121 V C 2.384 178.429 176.094 -0.083 0.000 1.046 121 V CA 2.422 64.686 62.300 -0.060 0.000 1.007 121 V CB -1.242 30.551 31.823 -0.050 0.000 0.638 121 V HN 0.866 nan 8.190 nan 0.000 0.445 122 H N 0.196 118.999 119.070 -0.446 0.000 2.278 122 H HA -0.351 4.205 4.556 -0.000 0.000 0.287 122 H C 2.190 177.406 175.328 -0.188 0.000 1.107 122 H CA 2.126 57.835 56.048 -0.566 0.000 1.192 122 H CB -0.029 29.266 29.762 -0.779 0.000 1.346 122 H HN 0.437 nan 8.280 nan 0.000 0.478 123 A N 0.034 122.799 122.820 -0.092 0.000 1.858 123 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 123 A C 2.670 180.255 177.584 0.003 0.000 1.190 123 A CA 1.809 53.786 52.037 -0.100 0.000 0.617 123 A CB -0.980 17.943 19.000 -0.127 0.000 0.827 123 A HN 0.541 nan 8.150 nan 0.000 0.443 124 S N -0.380 115.323 115.700 0.005 0.000 2.359 124 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 124 S C 1.870 176.526 174.600 0.094 0.000 1.039 124 S CA 1.679 59.900 58.200 0.036 0.000 1.042 124 S CB -0.509 62.702 63.200 0.018 0.000 0.915 124 S HN 0.377 nan 8.310 nan 0.000 0.439 125 L N 2.464 123.753 121.223 0.111 0.000 1.989 125 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 125 L C 2.267 179.288 176.870 0.251 0.000 1.071 125 L CA 1.922 56.879 54.840 0.195 0.000 0.749 125 L CB -1.103 41.078 42.059 0.203 0.000 0.890 125 L HN 0.352 nan 8.230 nan 0.000 0.431 126 D N -0.241 120.289 120.400 0.217 0.000 2.137 126 D HA -0.287 4.353 4.640 -0.000 0.000 0.189 126 D C 1.953 178.333 176.300 0.133 0.000 0.998 126 D CA 1.983 56.097 54.000 0.190 0.000 0.839 126 D CB 0.016 40.909 40.800 0.155 0.000 0.962 126 D HN 0.363 nan 8.370 nan 0.000 0.446 127 K N -0.586 119.876 120.400 0.103 0.000 2.077 127 K HA -0.228 4.092 4.320 -0.000 0.000 0.213 127 K C 2.290 178.940 176.600 0.084 0.000 1.051 127 K CA 1.620 57.950 56.287 0.072 0.000 0.929 127 K CB -0.615 31.924 32.500 0.066 0.000 0.715 127 K HN 0.229 nan 8.250 nan 0.000 0.451 128 F N 1.991 121.944 119.950 0.005 0.000 2.043 128 F HA -0.217 4.310 4.527 0.000 0.000 0.297 128 F C 1.928 177.713 175.800 -0.024 0.000 1.121 128 F CA 1.534 59.523 58.000 -0.018 0.000 1.199 128 F CB -0.484 38.502 39.000 -0.023 0.000 0.968 128 F HN -0.098 nan 8.300 nan 0.000 0.478 129 L N -0.128 121.026 121.223 -0.116 0.000 2.131 129 L HA -0.207 4.132 4.340 -0.000 0.000 0.210 129 L C 2.739 179.502 176.870 -0.177 0.000 1.092 129 L CA 1.020 55.737 54.840 -0.205 0.000 0.759 129 L CB -1.252 40.831 42.059 0.041 0.000 0.903 129 L HN 0.322 nan 8.230 nan 0.000 0.435 130 A N -0.514 122.252 122.820 -0.090 0.000 1.877 130 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 130 A C 2.514 180.018 177.584 -0.133 0.000 1.186 130 A CA 2.085 54.078 52.037 -0.072 0.000 0.620 130 A CB -0.559 18.426 19.000 -0.025 0.000 0.822 130 A HN 0.364 nan 8.150 nan 0.000 0.443 131 S N -0.580 115.017 115.700 -0.171 0.000 2.402 131 S HA -0.085 4.384 4.470 -0.000 0.000 0.229 131 S C 1.876 176.310 174.600 -0.276 0.000 1.021 131 S CA 1.216 59.304 58.200 -0.186 0.000 0.974 131 S CB -0.358 62.754 63.200 -0.146 0.000 0.800 131 S HN 0.332 nan 8.310 nan 0.000 0.484 132 V N 1.833 121.493 119.914 -0.422 0.000 2.223 132 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 132 V C 2.428 178.325 176.094 -0.328 0.000 1.045 132 V CA 2.038 64.086 62.300 -0.420 0.000 1.000 132 V CB -1.087 30.423 31.823 -0.522 0.000 0.635 132 V HN 0.440 nan 8.190 nan 0.000 0.445 133 S N -0.028 115.502 115.700 -0.283 0.000 2.369 133 S HA -0.308 4.162 4.470 -0.000 0.000 0.225 133 S C 2.023 176.388 174.600 -0.393 0.000 1.043 133 S CA 2.262 60.245 58.200 -0.362 0.000 1.074 133 S CB -0.843 62.279 63.200 -0.130 0.000 0.962 133 S HN 0.696 nan 8.310 nan 0.000 0.433 134 T N 2.280 116.694 114.554 -0.233 0.000 2.620 134 T HA -0.170 4.179 4.350 -0.000 0.000 0.267 134 T C 1.906 176.495 174.700 -0.184 0.000 1.044 134 T CA 1.805 63.804 62.100 -0.169 0.000 1.161 134 T CB -0.767 68.030 68.868 -0.119 0.000 0.862 134 T HN 0.219 nan 8.240 nan 0.000 0.438 135 V N 1.356 121.150 119.914 -0.201 0.000 2.295 135 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 135 V C 2.499 178.460 176.094 -0.222 0.000 1.049 135 V CA 1.477 63.671 62.300 -0.176 0.000 1.024 135 V CB -0.700 31.025 31.823 -0.164 0.000 0.648 135 V HN 0.465 nan 8.190 nan 0.000 0.447 136 L N 0.692 121.705 121.223 -0.351 0.000 2.265 136 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 136 L C 2.297 178.902 176.870 -0.442 0.000 1.117 136 L CA 1.940 56.511 54.840 -0.449 0.000 0.782 136 L CB -0.880 40.725 42.059 -0.756 0.000 0.914 136 L HN 0.612 nan 8.230 nan 0.000 0.441 137 T N -5.709 108.622 114.554 -0.373 0.000 3.023 137 T HA 0.021 4.371 4.350 -0.000 0.000 0.253 137 T C 1.826 176.549 174.700 0.038 0.000 1.038 137 T CA 0.422 62.485 62.100 -0.062 0.000 0.962 137 T CB 0.147 69.019 68.868 0.006 0.000 1.018 137 T HN 0.316 nan 8.240 nan 0.000 0.521 138 S N 1.475 117.139 115.700 -0.059 0.000 2.440 138 S HA -0.039 4.431 4.470 -0.000 0.000 0.238 138 S C 1.600 176.206 174.600 0.010 0.000 1.010 138 S CA 0.723 58.912 58.200 -0.019 0.000 0.972 138 S CB -0.522 62.648 63.200 -0.051 0.000 0.774 138 S HN 0.337 nan 8.310 nan 0.000 0.501 139 K N 0.114 120.496 120.400 -0.029 0.000 2.790 139 K HA 0.334 4.654 4.320 -0.000 0.000 0.229 139 K C 0.090 176.673 176.600 -0.030 0.000 1.040 139 K CA 0.057 56.342 56.287 -0.004 0.000 1.211 139 K CB -0.639 31.851 32.500 -0.016 0.000 1.002 139 K HN 0.681 nan 8.250 nan 0.000 0.479 140 Y N -1.347 118.968 120.300 0.025 0.000 2.572 140 Y HA 0.240 4.790 4.550 -0.000 0.000 0.274 140 Y C 0.672 176.571 175.900 -0.003 0.000 1.135 140 Y CA -0.735 57.366 58.100 0.001 0.000 1.230 140 Y CB 0.625 39.083 38.460 -0.002 0.000 1.293 140 Y HN -0.125 nan 8.280 nan 0.000 0.501 141 R N 0.000 120.596 120.500 0.161 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.149 56.100 0.082 0.000 0.921 141 R CB 0.000 30.329 30.300 0.048 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535