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 1kd2_1_C 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 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 2 L N 4.941 126.178 121.223 0.023 0.000 2.654 2 L HA 0.208 4.549 4.340 0.002 0.000 0.271 2 L C 1.014 177.900 176.870 0.026 0.000 1.169 2 L CA 0.871 55.734 54.840 0.038 0.000 0.947 2 L CB 0.576 42.675 42.059 0.066 0.000 1.232 2 L HN 0.929 nan 8.230 nan 0.000 0.486 3 S N 3.811 119.524 115.700 0.020 0.000 2.624 3 S HA 0.302 4.773 4.470 0.002 0.000 0.263 3 S C -1.754 172.853 174.600 0.013 0.000 1.287 3 S CA -1.283 56.924 58.200 0.012 0.000 0.990 3 S CB 1.133 64.338 63.200 0.007 0.000 0.950 3 S HN 0.351 nan 8.310 nan 0.000 0.561 4 P HA -0.020 nan 4.420 nan 0.000 0.218 4 P C 1.480 178.783 177.300 0.004 0.000 1.148 4 P CA 1.758 64.862 63.100 0.006 0.000 0.822 4 P CB -0.228 31.474 31.700 0.004 0.000 0.784 5 A N -0.169 122.653 122.820 0.004 0.000 1.898 5 A HA -0.208 4.113 4.320 0.002 0.000 0.216 5 A C 2.041 179.627 177.584 0.003 0.000 1.181 5 A CA 1.894 53.932 52.037 0.001 0.000 0.620 5 A CB -1.355 17.644 19.000 -0.001 0.000 0.819 5 A HN 0.079 nan 8.150 nan 0.000 0.442 6 D N -0.015 120.391 120.400 0.010 0.000 2.123 6 D HA -0.138 4.503 4.640 0.002 0.000 0.196 6 D C 1.932 178.236 176.300 0.008 0.000 0.992 6 D CA 1.429 55.440 54.000 0.018 0.000 0.833 6 D CB -0.257 40.566 40.800 0.037 0.000 0.954 6 D HN 0.509 nan 8.370 nan 0.000 0.455 7 K N 0.059 120.463 120.400 0.006 0.000 2.057 7 K HA -0.082 4.239 4.320 0.002 0.000 0.207 7 K C 2.193 178.777 176.600 -0.027 0.000 1.049 7 K CA 1.250 57.531 56.287 -0.010 0.000 0.931 7 K CB -0.255 32.246 32.500 0.002 0.000 0.714 7 K HN 0.065 nan 8.250 nan 0.000 0.440 8 T N 1.513 116.060 114.554 -0.013 0.000 2.746 8 T HA -0.087 4.264 4.350 0.002 0.000 0.267 8 T C 1.587 176.281 174.700 -0.009 0.000 1.039 8 T CA 1.307 63.401 62.100 -0.010 0.000 1.142 8 T CB -0.230 68.635 68.868 -0.004 0.000 0.866 8 T HN 0.188 nan 8.240 nan 0.000 0.444 9 N N 0.870 119.565 118.700 -0.008 0.000 2.142 9 N HA -0.039 4.702 4.740 0.002 0.000 0.186 9 N C 1.949 177.457 175.510 -0.005 0.000 1.023 9 N CA 0.661 53.711 53.050 0.001 0.000 0.852 9 N CB -0.713 37.776 38.487 0.004 0.000 0.998 9 N HN 0.198 nan 8.380 nan 0.000 0.424 10 V N 1.839 121.722 119.914 -0.052 0.000 2.358 10 V HA -0.143 3.978 4.120 0.002 0.000 0.246 10 V C 2.233 178.271 176.094 -0.094 0.000 1.047 10 V CA 1.312 63.525 62.300 -0.145 0.000 1.035 10 V CB -0.261 31.343 31.823 -0.364 0.000 0.658 10 V HN 0.245 nan 8.190 nan 0.000 0.452 11 K N 0.344 120.702 120.400 -0.070 0.000 2.097 11 K HA -0.096 4.225 4.320 0.002 0.000 0.206 11 K C 2.251 178.875 176.600 0.040 0.000 1.049 11 K CA 1.536 57.815 56.287 -0.013 0.000 0.933 11 K CB -0.585 31.904 32.500 -0.020 0.000 0.717 11 K HN 0.484 nan 8.250 nan 0.000 0.442 12 A N 1.479 124.316 122.820 0.029 0.000 1.855 12 A HA -0.037 4.284 4.320 0.002 0.000 0.215 12 A C 2.424 180.045 177.584 0.061 0.000 1.191 12 A CA 1.924 53.984 52.037 0.038 0.000 0.613 12 A CB -0.596 18.420 19.000 0.026 0.000 0.829 12 A HN 0.293 nan 8.150 nan 0.000 0.442 13 A N -1.957 120.914 122.820 0.085 0.000 1.969 13 A HA -0.131 4.190 4.320 0.002 0.000 0.218 13 A C 2.106 179.774 177.584 0.141 0.000 1.169 13 A CA 1.148 53.255 52.037 0.116 0.000 0.635 13 A CB -0.747 18.347 19.000 0.158 0.000 0.810 13 A HN 0.820 nan 8.150 nan 0.000 0.445 14 W N 0.665 121.943 121.300 -0.036 0.000 2.436 14 W HA -0.080 4.581 4.660 0.001 0.000 0.284 14 W C 2.081 178.593 176.519 -0.011 0.000 1.225 14 W CA 1.103 58.430 57.345 -0.030 0.000 1.271 14 W CB -0.234 29.168 29.460 -0.096 0.000 1.114 14 W HN 0.422 nan 8.180 nan 0.000 0.559 15 G N 1.098 109.955 108.800 0.094 0.000 2.440 15 G HA2 -0.294 3.667 3.960 0.002 0.000 0.218 15 G HA3 -0.294 3.667 3.960 0.002 0.000 0.218 15 G C 1.562 176.433 174.900 -0.049 0.000 1.154 15 G CA 0.832 45.943 45.100 0.018 0.000 0.767 15 G HN 0.043 nan 8.290 nan 0.000 0.552 16 K N 0.350 120.725 120.400 -0.041 0.000 2.097 16 K HA 0.031 4.352 4.320 0.002 0.000 0.205 16 K C 2.606 179.150 176.600 -0.094 0.000 1.050 16 K CA 0.537 56.797 56.287 -0.045 0.000 0.938 16 K CB -0.872 31.623 32.500 -0.009 0.000 0.718 16 K HN 0.293 nan 8.250 nan 0.000 0.442 17 V N 0.701 120.493 119.914 -0.204 0.000 2.392 17 V HA -0.222 3.899 4.120 0.002 0.000 0.249 17 V C 1.916 177.832 176.094 -0.297 0.000 1.059 17 V CA 1.766 63.890 62.300 -0.293 0.000 1.051 17 V CB -1.279 30.118 31.823 -0.711 0.000 0.658 17 V HN 0.579 nan 8.190 nan 0.000 0.455 18 G N 0.355 108.988 108.800 -0.278 0.000 2.665 18 G HA2 -0.402 3.559 3.960 0.002 0.000 0.326 18 G HA3 -0.402 3.559 3.960 0.002 0.000 0.326 18 G C 1.086 175.856 174.900 -0.217 0.000 1.231 18 G CA 0.913 45.907 45.100 -0.177 0.000 0.992 18 G HN 1.215 nan 8.290 nan 0.000 0.549 19 A N -0.881 121.825 122.820 -0.190 0.000 2.251 19 A HA 0.346 4.667 4.320 0.002 0.000 0.209 19 A C 1.567 178.865 177.584 -0.477 0.000 1.187 19 A CA 1.331 53.199 52.037 -0.283 0.000 0.823 19 A CB -0.263 18.578 19.000 -0.267 0.000 0.846 19 A HN 0.700 nan 8.150 nan 0.000 0.486 20 H N -0.820 117.936 119.070 -0.522 0.000 2.526 20 H HA 0.263 4.820 4.556 0.002 0.000 0.274 20 H C 2.156 176.836 175.328 -1.079 0.000 0.999 20 H CA 0.526 56.061 56.048 -0.855 0.000 1.157 20 H CB 0.172 29.226 29.762 -1.181 0.000 1.407 20 H HN 0.568 nan 8.280 nan 0.000 0.568 21 A N 1.119 123.580 122.820 -0.598 0.000 1.859 21 A HA -0.173 4.148 4.320 0.002 0.000 0.217 21 A C 2.752 180.215 177.584 -0.203 0.000 1.198 21 A CA 1.817 53.618 52.037 -0.393 0.000 0.629 21 A CB -1.246 17.641 19.000 -0.189 0.000 0.830 21 A HN 0.460 nan 8.150 nan 0.000 0.446 22 G N -0.665 108.035 108.800 -0.167 0.000 2.469 22 G HA2 -0.328 3.633 3.960 0.002 0.000 0.219 22 G HA3 -0.328 3.633 3.960 0.002 0.000 0.219 22 G C 1.506 176.357 174.900 -0.081 0.000 1.150 22 G CA 1.330 46.377 45.100 -0.089 0.000 0.763 22 G HN 0.735 nan 8.290 nan 0.000 0.561 23 E N -0.514 119.591 120.200 -0.158 0.000 2.077 23 E HA -0.133 4.218 4.350 0.002 0.000 0.193 23 E C 2.113 178.746 176.600 0.056 0.000 0.989 23 E CA 0.740 57.092 56.400 -0.080 0.000 0.800 23 E CB -0.319 29.306 29.700 -0.125 0.000 0.746 23 E HN 0.742 nan 8.360 nan 0.000 0.452 24 Y N -0.388 119.825 120.300 -0.145 0.000 2.263 24 Y HA -0.043 4.508 4.550 0.002 0.000 0.292 24 Y C 2.550 178.413 175.900 -0.062 0.000 1.130 24 Y CA 0.086 58.092 58.100 -0.157 0.000 1.179 24 Y CB -0.158 38.176 38.460 -0.210 0.000 0.998 24 Y HN 0.224 nan 8.280 nan 0.000 0.532 25 G N 0.274 109.148 108.800 0.124 0.000 2.418 25 G HA2 -0.261 3.700 3.960 0.002 0.000 0.217 25 G HA3 -0.261 3.700 3.960 0.002 0.000 0.217 25 G C 1.846 176.771 174.900 0.041 0.000 1.158 25 G CA 0.965 46.116 45.100 0.086 0.000 0.771 25 G HN 0.433 nan 8.290 nan 0.000 0.545 26 A N 0.730 123.573 122.820 0.037 0.000 1.877 26 A HA -0.056 4.265 4.320 0.002 0.000 0.216 26 A C 2.155 179.749 177.584 0.018 0.000 1.186 26 A CA 2.074 54.131 52.037 0.032 0.000 0.620 26 A CB -0.561 18.453 19.000 0.023 0.000 0.822 26 A HN 0.478 nan 8.150 nan 0.000 0.443 27 E N -0.148 120.068 120.200 0.027 0.000 2.058 27 E HA -0.171 4.180 4.350 0.002 0.000 0.194 27 E C 2.167 178.760 176.600 -0.012 0.000 0.997 27 E CA 1.204 57.614 56.400 0.017 0.000 0.801 27 E CB -0.301 29.430 29.700 0.052 0.000 0.746 27 E HN 0.528 nan 8.360 nan 0.000 0.450 28 A N 1.094 123.906 122.820 -0.012 0.000 1.892 28 A HA -0.209 4.112 4.320 0.002 0.000 0.218 28 A C 2.236 179.754 177.584 -0.111 0.000 1.188 28 A CA 1.521 53.533 52.037 -0.043 0.000 0.631 28 A CB -0.800 18.193 19.000 -0.013 0.000 0.822 28 A HN 0.341 nan 8.150 nan 0.000 0.447 29 L N -1.110 120.026 121.223 -0.145 0.000 2.046 29 L HA -0.208 4.133 4.340 0.002 0.000 0.208 29 L C 2.715 179.345 176.870 -0.399 0.000 1.077 29 L CA 1.886 56.507 54.840 -0.365 0.000 0.747 29 L CB -0.486 41.442 42.059 -0.218 0.000 0.896 29 L HN 0.589 nan 8.230 nan 0.000 0.432 30 E N 0.234 120.389 120.200 -0.074 0.000 2.106 30 E HA -0.213 4.138 4.350 0.002 0.000 0.192 30 E C 2.335 178.951 176.600 0.026 0.000 0.984 30 E CA 0.855 57.298 56.400 0.073 0.000 0.806 30 E CB 0.154 29.890 29.700 0.060 0.000 0.750 30 E HN 0.377 nan 8.360 nan 0.000 0.458 31 R N -0.029 120.451 120.500 -0.033 0.000 2.096 31 R HA -0.106 4.235 4.340 0.002 0.000 0.235 31 R C 2.488 178.778 176.300 -0.016 0.000 1.127 31 R CA 1.572 57.656 56.100 -0.025 0.000 0.968 31 R CB -0.276 30.002 30.300 -0.036 0.000 0.861 31 R HN 0.319 nan 8.270 nan 0.000 0.440 32 M N -0.036 119.535 119.600 -0.048 0.000 2.156 32 M HA -0.102 4.379 4.480 0.002 0.000 0.264 32 M C 1.292 177.648 176.300 0.092 0.000 1.067 32 M CA 1.626 56.973 55.300 0.078 0.000 1.131 32 M CB 0.040 32.581 32.600 -0.098 0.000 1.368 32 M HN -0.013 nan 8.290 nan 0.000 0.416 33 F N 0.948 120.947 119.950 0.081 0.000 2.171 33 F HA -0.175 4.353 4.527 0.002 0.000 0.300 33 F C 2.074 177.895 175.800 0.035 0.000 1.090 33 F CA 1.314 59.347 58.000 0.056 0.000 1.293 33 F CB -1.041 37.960 39.000 0.001 0.000 1.013 33 F HN 0.153 nan 8.300 nan 0.000 0.486 34 L N -1.474 119.850 121.223 0.170 0.000 2.095 34 L HA -0.139 4.202 4.340 0.002 0.000 0.204 34 L C 2.369 179.203 176.870 -0.061 0.000 1.080 34 L CA 1.192 56.067 54.840 0.057 0.000 0.759 34 L CB -0.727 41.353 42.059 0.036 0.000 0.914 34 L HN -0.008 nan 8.230 nan 0.000 0.439 35 S N -0.866 114.715 115.700 -0.199 0.000 2.414 35 S HA 0.057 4.528 4.470 0.002 0.000 0.227 35 S C 0.370 174.513 174.600 -0.761 0.000 1.022 35 S CA 0.723 58.600 58.200 -0.539 0.000 0.958 35 S CB 0.036 62.762 63.200 -0.791 0.000 0.797 35 S HN 0.194 nan 8.310 nan 0.000 0.493 36 F N 0.687 120.691 119.950 0.089 0.000 2.564 36 F HA 0.391 4.919 4.527 0.002 0.000 0.361 36 F C -2.328 173.555 175.800 0.138 0.000 1.161 36 F CA -2.199 55.860 58.000 0.098 0.000 1.198 36 F CB 1.228 40.280 39.000 0.088 0.000 1.424 36 F HN -0.068 nan 8.300 nan 0.000 0.517 37 P HA -0.196 nan 4.420 nan 0.000 0.218 37 P C 1.774 179.200 177.300 0.210 0.000 1.146 37 P CA 1.771 64.986 63.100 0.191 0.000 0.813 37 P CB -0.041 31.728 31.700 0.114 0.000 0.778 38 T N -4.172 110.513 114.554 0.219 0.000 2.962 38 T HA -0.139 4.212 4.350 0.002 0.000 0.270 38 T C 1.672 176.525 174.700 0.256 0.000 1.088 38 T CA 1.757 63.971 62.100 0.190 0.000 1.127 38 T CB -1.717 67.252 68.868 0.170 0.000 0.883 38 T HN 0.226 nan 8.240 nan 0.000 0.493 39 T N -0.056 114.710 114.554 0.353 0.000 3.035 39 T HA 0.079 4.430 4.350 0.002 0.000 0.268 39 T C 1.772 176.841 174.700 0.616 0.000 1.109 39 T CA 0.540 62.925 62.100 0.474 0.000 1.119 39 T CB -0.443 68.655 68.868 0.384 0.000 0.900 39 T HN 0.424 nan 8.240 nan 0.000 0.503 40 K N 1.357 122.032 120.400 0.458 0.000 2.362 40 K HA -0.041 4.280 4.320 0.002 0.000 0.200 40 K C 2.514 179.238 176.600 0.207 0.000 1.046 40 K CA 1.422 57.889 56.287 0.299 0.000 0.952 40 K CB -0.383 32.162 32.500 0.075 0.000 0.753 40 K HN 0.680 nan 8.250 nan 0.000 0.466 41 T N -1.792 112.830 114.554 0.112 0.000 2.977 41 T HA -0.163 4.188 4.350 0.002 0.000 0.271 41 T C 1.425 175.979 174.700 -0.244 0.000 1.105 41 T CA 0.962 62.996 62.100 -0.109 0.000 1.116 41 T CB -0.292 68.436 68.868 -0.234 0.000 0.878 41 T HN 0.204 nan 8.240 nan 0.000 0.509 42 Y N 0.004 120.308 120.300 0.006 0.000 2.482 42 Y HA 0.425 4.976 4.550 0.002 0.000 0.270 42 Y C 0.341 175.900 175.900 -0.568 0.000 1.152 42 Y CA -0.921 57.012 58.100 -0.279 0.000 1.292 42 Y CB 0.191 38.413 38.460 -0.397 0.000 1.070 42 Y HN 0.229 nan 8.280 nan 0.000 0.528 43 F N 0.812 120.756 119.950 -0.010 0.000 2.597 43 F HA 0.366 4.893 4.527 0.001 0.000 0.336 43 F C -2.002 173.736 175.800 -0.104 0.000 1.432 43 F CA -2.351 55.474 58.000 -0.293 0.000 1.120 43 F CB 0.704 39.304 39.000 -0.667 0.000 1.253 43 F HN -0.122 nan 8.300 nan 0.000 0.546 44 P HA -0.073 nan 4.420 nan 0.000 0.249 44 P C 0.846 178.285 177.300 0.231 0.000 1.229 44 P CA 1.081 64.273 63.100 0.153 0.000 0.788 44 P CB -0.045 31.699 31.700 0.073 0.000 1.072 45 H N -2.612 116.528 119.070 0.117 0.000 2.648 45 H HA 0.264 4.821 4.556 0.001 0.000 0.265 45 H C 0.331 175.862 175.328 0.338 0.000 0.961 45 H CA -0.802 55.358 56.048 0.187 0.000 1.185 45 H CB -0.984 28.887 29.762 0.182 0.000 1.449 45 H HN 0.080 nan 8.280 nan 0.000 0.523 46 F N 1.944 121.731 119.950 -0.271 0.000 2.379 46 F HA 0.180 4.708 4.527 0.001 0.000 0.332 46 F C 0.690 176.408 175.800 -0.136 0.000 1.096 46 F CA -1.216 56.642 58.000 -0.237 0.000 1.105 46 F CB 1.220 40.075 39.000 -0.241 0.000 1.189 46 F HN -0.018 nan 8.300 nan 0.000 0.515 47 D N 3.389 123.794 120.400 0.009 0.000 2.312 47 D HA 0.173 4.814 4.640 0.002 0.000 0.252 47 D C -0.035 176.253 176.300 -0.020 0.000 1.150 47 D CA 0.103 54.092 54.000 -0.018 0.000 0.870 47 D CB 0.937 41.707 40.800 -0.051 0.000 1.153 47 D HN 0.445 nan 8.370 nan 0.000 0.457 48 L N 2.791 123.986 121.223 -0.047 0.000 2.965 48 L HA 0.143 4.484 4.340 0.002 0.000 0.254 48 L C 0.661 177.512 176.870 -0.032 0.000 1.220 48 L CA -0.385 54.394 54.840 -0.102 0.000 1.023 48 L CB -0.044 41.856 42.059 -0.264 0.000 1.355 48 L HN 0.277 nan 8.230 nan 0.000 0.545 49 S N -1.872 113.830 115.700 0.003 0.000 2.580 49 S HA 0.112 4.583 4.470 0.002 0.000 0.274 49 S C 0.283 174.935 174.600 0.087 0.000 1.329 49 S CA -0.577 57.651 58.200 0.047 0.000 1.036 49 S CB 0.729 63.953 63.200 0.041 0.000 0.919 49 S HN 0.259 nan 8.310 nan 0.000 0.515 50 H N 1.317 120.398 119.070 0.018 0.000 3.231 50 H HA 0.021 4.578 4.556 0.002 0.000 0.280 50 H C 1.561 176.902 175.328 0.023 0.000 0.901 50 H CA 2.038 58.102 56.048 0.028 0.000 1.414 50 H CB -0.647 29.128 29.762 0.021 0.000 1.433 50 H HN 1.282 nan 8.280 nan 0.000 0.549 51 G N 3.783 112.511 108.800 -0.120 0.000 2.136 51 G HA2 -0.311 3.650 3.960 0.002 0.000 0.242 51 G HA3 -0.311 3.650 3.960 0.002 0.000 0.242 51 G C 0.416 175.311 174.900 -0.007 0.000 0.989 51 G CA 0.612 45.681 45.100 -0.053 0.000 0.682 51 G HN 0.910 nan 8.290 nan 0.000 0.522 52 S N -0.053 115.645 115.700 -0.003 0.000 2.546 52 S HA 0.530 5.001 4.470 0.002 0.000 0.290 52 S C 1.851 176.434 174.600 -0.029 0.000 1.290 52 S CA 0.689 58.881 58.200 -0.014 0.000 1.069 52 S CB 1.153 64.343 63.200 -0.016 0.000 0.846 52 S HN 1.739 nan 8.310 nan 0.000 0.495 53 A N 4.281 127.075 122.820 -0.044 0.000 2.067 53 A HA -0.058 4.263 4.320 0.002 0.000 0.219 53 A C 2.215 179.750 177.584 -0.081 0.000 1.158 53 A CA 1.296 53.303 52.037 -0.049 0.000 0.661 53 A CB -0.531 18.441 19.000 -0.047 0.000 0.801 53 A HN 0.953 nan 8.150 nan 0.000 0.452 54 Q N -0.674 119.035 119.800 -0.152 0.000 2.083 54 Q HA -0.084 4.257 4.340 0.002 0.000 0.198 54 Q C 2.094 177.991 176.000 -0.171 0.000 0.969 54 Q CA 1.511 57.123 55.803 -0.319 0.000 0.838 54 Q CB -0.173 28.184 28.738 -0.634 0.000 0.900 54 Q HN 0.502 nan 8.270 nan 0.000 0.436 55 V N 1.294 121.196 119.914 -0.020 0.000 2.427 55 V HA -0.250 3.871 4.120 0.002 0.000 0.248 55 V C 1.976 178.145 176.094 0.125 0.000 1.051 55 V CA 1.688 64.080 62.300 0.154 0.000 1.048 55 V CB -0.351 31.559 31.823 0.145 0.000 0.666 55 V HN 0.291 nan 8.190 nan 0.000 0.456 56 K N 0.211 120.640 120.400 0.048 0.000 2.097 56 K HA -0.066 4.255 4.320 0.002 0.000 0.205 56 K C 2.225 178.851 176.600 0.043 0.000 1.050 56 K CA 1.345 57.650 56.287 0.031 0.000 0.938 56 K CB -0.500 31.999 32.500 -0.002 0.000 0.718 56 K HN 0.552 nan 8.250 nan 0.000 0.442 57 G N 0.249 109.075 108.800 0.045 0.000 2.403 57 G HA2 -0.261 3.700 3.960 0.002 0.000 0.216 57 G HA3 -0.261 3.700 3.960 0.002 0.000 0.216 57 G C 1.292 176.279 174.900 0.145 0.000 1.154 57 G CA 0.781 45.917 45.100 0.061 0.000 0.784 57 G HN 0.300 nan 8.290 nan 0.000 0.538 58 H N 0.677 119.815 119.070 0.113 0.000 2.395 58 H HA 0.073 4.630 4.556 0.002 0.000 0.299 58 H C 2.681 178.103 175.328 0.158 0.000 1.070 58 H CA 1.545 57.721 56.048 0.212 0.000 1.356 58 H CB -0.489 29.522 29.762 0.415 0.000 1.401 58 H HN 0.210 nan 8.280 nan 0.000 0.524 59 G N 0.820 109.677 108.800 0.094 0.000 2.469 59 G HA2 -0.341 3.620 3.960 0.002 0.000 0.219 59 G HA3 -0.341 3.620 3.960 0.002 0.000 0.219 59 G C 1.735 176.632 174.900 -0.005 0.000 1.150 59 G CA 0.913 46.023 45.100 0.016 0.000 0.763 59 G HN 0.420 nan 8.290 nan 0.000 0.561 60 K N 0.735 121.142 120.400 0.012 0.000 2.026 60 K HA -0.108 4.213 4.320 0.002 0.000 0.208 60 K C 2.492 179.102 176.600 0.018 0.000 1.048 60 K CA 1.423 57.717 56.287 0.013 0.000 0.929 60 K CB -0.238 32.271 32.500 0.014 0.000 0.713 60 K HN 0.257 nan 8.250 nan 0.000 0.439 61 K N 0.334 120.738 120.400 0.006 0.000 2.026 61 K HA -0.113 4.208 4.320 0.002 0.000 0.208 61 K C 2.147 178.738 176.600 -0.016 0.000 1.048 61 K CA 1.481 57.775 56.287 0.013 0.000 0.929 61 K CB -0.196 32.332 32.500 0.047 0.000 0.713 61 K HN -0.017 nan 8.250 nan 0.000 0.439 62 V N 1.612 121.460 119.914 -0.110 0.000 2.287 62 V HA -0.291 3.830 4.120 0.002 0.000 0.248 62 V C 2.429 178.554 176.094 0.052 0.000 1.053 62 V CA 2.114 64.378 62.300 -0.059 0.000 1.027 62 V CB -0.733 31.023 31.823 -0.110 0.000 0.646 62 V HN 0.394 nan 8.190 nan 0.000 0.447 63 A N -0.246 122.630 122.820 0.092 0.000 1.883 63 A HA -0.294 4.027 4.320 0.002 0.000 0.217 63 A C 1.991 179.710 177.584 0.225 0.000 1.186 63 A CA 2.236 54.404 52.037 0.218 0.000 0.624 63 A CB -0.780 18.316 19.000 0.161 0.000 0.822 63 A HN 0.538 nan 8.150 nan 0.000 0.444 64 D N -0.171 120.309 120.400 0.133 0.000 2.123 64 D HA -0.078 4.563 4.640 0.002 0.000 0.196 64 D C 2.213 178.581 176.300 0.112 0.000 0.992 64 D CA 1.596 55.668 54.000 0.121 0.000 0.833 64 D CB -0.327 40.521 40.800 0.081 0.000 0.954 64 D HN 0.428 nan 8.370 nan 0.000 0.455 65 A N 0.186 123.057 122.820 0.085 0.000 1.898 65 A HA -0.104 4.217 4.320 0.002 0.000 0.216 65 A C 2.353 179.957 177.584 0.032 0.000 1.181 65 A CA 0.864 52.936 52.037 0.058 0.000 0.620 65 A CB -0.716 18.310 19.000 0.043 0.000 0.819 65 A HN 0.230 nan 8.150 nan 0.000 0.442 66 L N -0.709 120.525 121.223 0.019 0.000 2.046 66 L HA -0.153 4.188 4.340 0.002 0.000 0.208 66 L C 2.755 179.495 176.870 -0.218 0.000 1.077 66 L CA 1.749 56.523 54.840 -0.110 0.000 0.747 66 L CB -0.890 41.040 42.059 -0.214 0.000 0.896 66 L HN 0.354 nan 8.230 nan 0.000 0.432 67 T N -0.738 113.812 114.554 -0.006 0.000 2.788 67 T HA -0.194 4.157 4.350 0.002 0.000 0.268 67 T C 1.665 176.391 174.700 0.043 0.000 1.044 67 T CA 1.718 63.880 62.100 0.103 0.000 1.139 67 T CB -0.316 68.776 68.868 0.374 0.000 0.867 67 T HN 0.284 nan 8.240 nan 0.000 0.454 68 N N 1.220 119.968 118.700 0.080 0.000 2.244 68 N HA 0.009 4.750 4.740 0.002 0.000 0.183 68 N C 1.829 177.437 175.510 0.163 0.000 1.016 68 N CA 1.227 54.360 53.050 0.138 0.000 0.866 68 N CB -0.333 38.235 38.487 0.135 0.000 0.980 68 N HN 0.358 nan 8.380 nan 0.000 0.430 69 A N -0.331 122.543 122.820 0.089 0.000 1.929 69 A HA 0.013 4.334 4.320 0.002 0.000 0.216 69 A C 2.297 179.967 177.584 0.143 0.000 1.176 69 A CA 1.184 53.294 52.037 0.122 0.000 0.628 69 A CB -0.594 18.453 19.000 0.079 0.000 0.816 69 A HN 0.163 nan 8.150 nan 0.000 0.444 70 V N -0.112 119.804 119.914 0.003 0.000 2.358 70 V HA -0.193 3.928 4.120 0.002 0.000 0.246 70 V C 2.978 179.015 176.094 -0.095 0.000 1.047 70 V CA 1.741 63.953 62.300 -0.147 0.000 1.035 70 V CB -1.150 30.442 31.823 -0.383 0.000 0.658 70 V HN 0.569 nan 8.190 nan 0.000 0.452 71 A N -1.417 121.337 122.820 -0.110 0.000 2.125 71 A HA -0.167 4.154 4.320 0.002 0.000 0.219 71 A C 1.499 178.789 177.584 -0.489 0.000 1.156 71 A CA 1.295 53.177 52.037 -0.258 0.000 0.671 71 A CB -0.450 18.386 19.000 -0.274 0.000 0.794 71 A HN 0.712 nan 8.150 nan 0.000 0.459 72 H N -1.530 117.550 119.070 0.018 0.000 2.587 72 H HA 0.191 4.748 4.556 0.002 0.000 0.245 72 H C 1.107 176.452 175.328 0.030 0.000 1.238 72 H CA -0.030 56.030 56.048 0.020 0.000 0.963 72 H CB 0.245 30.017 29.762 0.016 0.000 1.904 72 H HN 0.181 nan 8.280 nan 0.000 0.584 73 V N 0.583 120.544 119.914 0.078 0.000 2.660 73 V HA -0.194 3.927 4.120 0.002 0.000 0.257 73 V C 1.158 177.301 176.094 0.082 0.000 1.088 73 V CA 1.986 64.344 62.300 0.097 0.000 1.106 73 V CB 0.049 31.903 31.823 0.052 0.000 0.686 73 V HN 0.440 nan 8.190 nan 0.000 0.481 74 D N -0.689 119.755 120.400 0.072 0.000 2.339 74 D HA 0.076 4.717 4.640 0.002 0.000 0.217 74 D C 0.390 176.724 176.300 0.056 0.000 1.050 74 D CA 0.537 54.571 54.000 0.056 0.000 0.856 74 D CB 0.527 41.354 40.800 0.045 0.000 0.922 74 D HN 0.552 nan 8.370 nan 0.000 0.518 75 D N -0.291 120.153 120.400 0.072 0.000 3.120 75 D HA 0.100 4.741 4.640 0.002 0.000 0.331 75 D C 1.425 177.742 176.300 0.029 0.000 1.595 75 D CA -0.075 53.950 54.000 0.043 0.000 0.771 75 D CB -0.018 40.809 40.800 0.045 0.000 1.274 75 D HN -0.195 nan 8.370 nan 0.000 0.503 76 M N 0.062 119.681 119.600 0.032 0.000 2.106 76 M HA -0.066 4.415 4.480 0.002 0.000 0.259 76 M C -0.848 175.434 176.300 -0.030 0.000 1.068 76 M CA 1.941 57.245 55.300 0.007 0.000 1.100 76 M CB -1.055 31.536 32.600 -0.014 0.000 1.351 76 M HN 0.108 nan 8.290 nan 0.000 0.404 77 P HA -0.113 nan 4.420 nan 0.000 0.218 77 P C 0.442 177.718 177.300 -0.040 0.000 1.148 77 P CA 1.378 64.452 63.100 -0.044 0.000 0.822 77 P CB -0.118 31.559 31.700 -0.038 0.000 0.784 78 N N -1.218 117.459 118.700 -0.039 0.000 2.336 78 N HA 0.039 4.780 4.740 0.002 0.000 0.177 78 N C 1.705 177.172 175.510 -0.072 0.000 1.018 78 N CA 0.707 53.728 53.050 -0.048 0.000 0.878 78 N CB -0.452 38.007 38.487 -0.047 0.000 0.997 78 N HN -0.042 nan 8.380 nan 0.000 0.433 79 A N 0.300 123.066 122.820 -0.089 0.000 2.015 79 A HA 0.015 4.336 4.320 0.002 0.000 0.219 79 A C 1.486 179.034 177.584 -0.060 0.000 1.163 79 A CA 0.996 52.957 52.037 -0.127 0.000 0.646 79 A CB -0.272 18.664 19.000 -0.106 0.000 0.806 79 A HN 0.234 nan 8.150 nan 0.000 0.448 80 L N -1.109 120.088 121.223 -0.042 0.000 2.857 80 L HA 0.136 4.477 4.340 0.002 0.000 0.249 80 L C 2.106 178.962 176.870 -0.025 0.000 1.172 80 L CA 0.423 55.245 54.840 -0.031 0.000 0.980 80 L CB 0.127 42.154 42.059 -0.052 0.000 1.299 80 L HN 0.382 nan 8.230 nan 0.000 0.535 81 S N 1.333 117.017 115.700 -0.027 0.000 2.372 81 S HA -0.297 4.174 4.470 0.002 0.000 0.227 81 S C 2.191 176.791 174.600 0.000 0.000 1.044 81 S CA 2.022 60.212 58.200 -0.017 0.000 1.050 81 S CB 0.106 63.295 63.200 -0.018 0.000 0.901 81 S HN 0.532 nan 8.310 nan 0.000 0.447 82 A N 1.108 123.934 122.820 0.011 0.000 1.902 82 A HA 0.060 4.381 4.320 0.002 0.000 0.217 82 A C 2.267 179.884 177.584 0.055 0.000 1.181 82 A CA 1.484 53.539 52.037 0.030 0.000 0.623 82 A CB -0.807 18.213 19.000 0.033 0.000 0.818 82 A HN 0.585 nan 8.150 nan 0.000 0.443 83 L N -0.284 120.982 121.223 0.071 0.000 2.141 83 L HA -0.146 4.195 4.340 0.002 0.000 0.209 83 L C 2.782 179.761 176.870 0.183 0.000 1.094 83 L CA 1.238 56.170 54.840 0.153 0.000 0.763 83 L CB -0.324 41.803 42.059 0.113 0.000 0.908 83 L HN 0.344 nan 8.230 nan 0.000 0.437 84 S N -0.347 115.386 115.700 0.055 0.000 2.356 84 S HA -0.177 4.294 4.470 0.002 0.000 0.223 84 S C 1.489 176.064 174.600 -0.042 0.000 1.032 84 S CA 1.299 59.510 58.200 0.019 0.000 1.005 84 S CB -0.241 62.940 63.200 -0.031 0.000 0.867 84 S HN 0.437 nan 8.310 nan 0.000 0.449 85 D N 1.319 121.668 120.400 -0.086 0.000 2.104 85 D HA -0.074 4.567 4.640 0.002 0.000 0.194 85 D C 1.927 178.090 176.300 -0.229 0.000 0.994 85 D CA 0.625 54.482 54.000 -0.239 0.000 0.830 85 D CB -0.566 40.220 40.800 -0.023 0.000 0.959 85 D HN 0.177 nan 8.370 nan 0.000 0.452 86 L N 0.568 121.772 121.223 -0.032 0.000 1.970 86 L HA -0.218 4.123 4.340 0.002 0.000 0.212 86 L C 2.100 178.910 176.870 -0.101 0.000 1.071 86 L CA 2.004 56.830 54.840 -0.023 0.000 0.751 86 L CB -0.747 41.342 42.059 0.050 0.000 0.889 86 L HN 0.079 nan 8.230 nan 0.000 0.432 87 H N -0.880 118.178 119.070 -0.021 0.000 2.421 87 H HA 0.020 4.577 4.556 0.002 0.000 0.298 87 H C 2.058 177.260 175.328 -0.211 0.000 1.087 87 H CA 1.335 57.404 56.048 0.035 0.000 1.330 87 H CB -0.346 29.579 29.762 0.272 0.000 1.388 87 H HN 0.524 nan 8.280 nan 0.000 0.526 88 A N 0.158 122.818 122.820 -0.265 0.000 1.874 88 A HA -0.114 4.207 4.320 0.002 0.000 0.214 88 A C 1.496 178.834 177.584 -0.411 0.000 1.189 88 A CA 1.342 52.980 52.037 -0.664 0.000 0.615 88 A CB -0.143 18.565 19.000 -0.487 0.000 0.830 88 A HN 0.415 nan 8.150 nan 0.000 0.443 89 H N -1.376 117.589 119.070 -0.176 0.000 2.547 89 H HA 0.190 4.747 4.556 0.002 0.000 0.272 89 H C 1.722 176.980 175.328 -0.116 0.000 0.971 89 H CA 1.359 57.330 56.048 -0.128 0.000 1.245 89 H CB 0.270 29.988 29.762 -0.072 0.000 1.440 89 H HN 0.591 nan 8.280 nan 0.000 0.540 90 K N 0.433 120.816 120.400 -0.029 0.000 2.353 90 K HA 0.142 4.463 4.320 0.002 0.000 0.206 90 K C 1.712 178.251 176.600 -0.102 0.000 1.191 90 K CA 0.091 56.345 56.287 -0.055 0.000 0.897 90 K CB 0.392 32.863 32.500 -0.047 0.000 1.283 90 K HN 0.012 nan 8.250 nan 0.000 0.477 91 L N 0.824 121.950 121.223 -0.160 0.000 2.131 91 L HA 0.100 4.441 4.340 0.002 0.000 0.206 91 L C 0.359 177.182 176.870 -0.078 0.000 1.087 91 L CA 0.476 55.216 54.840 -0.167 0.000 0.767 91 L CB -0.211 41.653 42.059 -0.325 0.000 0.917 91 L HN 0.154 nan 8.230 nan 0.000 0.441 92 R N -0.439 119.990 120.500 -0.119 0.000 3.333 92 R HA -0.133 4.208 4.340 0.002 0.000 0.256 92 R C -0.743 175.642 176.300 0.142 0.000 1.010 92 R CA 0.084 56.127 56.100 -0.096 0.000 0.680 92 R CB -2.405 27.856 30.300 -0.065 0.000 1.102 92 R HN 0.045 nan 8.270 nan 0.000 0.440 93 V N 1.042 121.058 119.914 0.170 0.000 2.521 93 V HA -0.000 4.121 4.120 0.002 0.000 0.286 93 V C 1.217 177.505 176.094 0.323 0.000 1.034 93 V CA -0.235 62.050 62.300 -0.025 0.000 1.045 93 V CB 1.096 32.755 31.823 -0.273 0.000 0.974 93 V HN 0.292 nan 8.190 nan 0.000 0.480 94 D N 6.587 127.149 120.400 0.271 0.000 2.493 94 D HA 0.021 4.662 4.640 0.002 0.000 0.240 94 D C -1.528 174.909 176.300 0.228 0.000 1.142 94 D CA -1.107 53.060 54.000 0.278 0.000 0.872 94 D CB 1.803 42.757 40.800 0.256 0.000 1.173 94 D HN 0.278 nan 8.370 nan 0.000 0.467 95 P HA -0.194 nan 4.420 nan 0.000 0.217 95 P C 1.481 178.859 177.300 0.131 0.000 1.148 95 P CA 1.020 64.136 63.100 0.026 0.000 0.834 95 P CB 0.085 31.677 31.700 -0.180 0.000 0.783 96 V N -3.019 116.947 119.914 0.087 0.000 2.720 96 V HA -0.180 3.941 4.120 0.002 0.000 0.256 96 V C 1.712 177.824 176.094 0.030 0.000 1.082 96 V CA 1.813 64.140 62.300 0.045 0.000 1.101 96 V CB -1.384 30.457 31.823 0.031 0.000 0.693 96 V HN 0.116 nan 8.190 nan 0.000 0.479 97 N N 0.276 119.009 118.700 0.054 0.000 2.396 97 N HA 0.009 4.750 4.740 0.002 0.000 0.180 97 N C 1.569 176.974 175.510 -0.175 0.000 1.028 97 N CA 1.542 54.543 53.050 -0.081 0.000 0.893 97 N CB -0.291 38.111 38.487 -0.143 0.000 0.967 97 N HN 0.613 nan 8.380 nan 0.000 0.440 98 F N 1.926 121.810 119.950 -0.110 0.000 2.259 98 F HA -0.030 4.498 4.527 0.002 0.000 0.298 98 F C 2.502 178.238 175.800 -0.106 0.000 1.088 98 F CA 0.779 58.712 58.000 -0.111 0.000 1.358 98 F CB -0.037 38.880 39.000 -0.139 0.000 1.040 98 F HN -0.039 nan 8.300 nan 0.000 0.505 99 K N 1.197 121.628 120.400 0.052 0.000 2.097 99 K HA -0.160 4.161 4.320 0.002 0.000 0.206 99 K C 1.902 178.445 176.600 -0.094 0.000 1.049 99 K CA 1.379 57.655 56.287 -0.019 0.000 0.933 99 K CB -0.358 32.112 32.500 -0.050 0.000 0.717 99 K HN 0.327 nan 8.250 nan 0.000 0.442 100 L N 0.838 121.922 121.223 -0.230 0.000 2.056 100 L HA -0.169 4.172 4.340 0.002 0.000 0.207 100 L C 2.620 179.386 176.870 -0.174 0.000 1.078 100 L CA 0.444 55.005 54.840 -0.465 0.000 0.749 100 L CB -0.495 41.099 42.059 -0.775 0.000 0.901 100 L HN 0.194 nan 8.230 nan 0.000 0.433 101 L N -0.498 120.652 121.223 -0.122 0.000 2.027 101 L HA -0.121 4.220 4.340 0.002 0.000 0.206 101 L C 2.633 179.503 176.870 0.000 0.000 1.074 101 L CA 1.667 56.466 54.840 -0.068 0.000 0.745 101 L CB -0.535 41.448 42.059 -0.125 0.000 0.898 101 L HN 0.060 nan 8.230 nan 0.000 0.433 102 S N -1.016 114.697 115.700 0.023 0.000 2.372 102 S HA -0.340 4.131 4.470 0.002 0.000 0.227 102 S C 1.979 176.643 174.600 0.106 0.000 1.044 102 S CA 1.752 59.993 58.200 0.068 0.000 1.050 102 S CB -0.739 62.505 63.200 0.074 0.000 0.901 102 S HN 0.764 nan 8.310 nan 0.000 0.447 103 H N 0.445 119.534 119.070 0.031 0.000 2.352 103 H HA -0.073 4.484 4.556 0.001 0.000 0.299 103 H C 2.115 177.491 175.328 0.080 0.000 1.097 103 H CA 1.761 57.852 56.048 0.071 0.000 1.311 103 H CB -0.738 29.073 29.762 0.082 0.000 1.377 103 H HN 0.397 nan 8.280 nan 0.000 0.504 104 C N 0.436 119.731 119.300 -0.008 0.000 2.432 104 C HA -0.038 4.423 4.460 0.002 0.000 0.280 104 C C 2.838 177.773 174.990 -0.092 0.000 1.353 104 C CA 0.414 59.389 59.018 -0.073 0.000 1.766 104 C CB -1.067 26.700 27.740 0.044 0.000 1.924 104 C HN 0.592 nan 8.230 nan 0.000 0.509 105 L N 0.284 121.488 121.223 -0.033 0.000 2.056 105 L HA -0.045 4.296 4.340 0.002 0.000 0.207 105 L C 2.327 179.179 176.870 -0.031 0.000 1.078 105 L CA 1.771 56.619 54.840 0.013 0.000 0.749 105 L CB -1.165 40.944 42.059 0.083 0.000 0.901 105 L HN 0.223 nan 8.230 nan 0.000 0.433 106 L N -0.920 120.271 121.223 -0.054 0.000 2.093 106 L HA -0.139 4.202 4.340 0.002 0.000 0.208 106 L C 2.531 179.203 176.870 -0.329 0.000 1.085 106 L CA 1.248 56.024 54.840 -0.107 0.000 0.755 106 L CB -0.745 41.318 42.059 0.006 0.000 0.904 106 L HN -0.005 nan 8.230 nan 0.000 0.435 107 V N -1.288 118.425 119.914 -0.334 0.000 2.427 107 V HA -0.257 3.864 4.120 0.002 0.000 0.248 107 V C 2.386 178.288 176.094 -0.319 0.000 1.051 107 V CA 1.980 64.072 62.300 -0.347 0.000 1.048 107 V CB -0.892 30.747 31.823 -0.308 0.000 0.666 107 V HN 0.465 nan 8.190 nan 0.000 0.456 108 T N 0.531 114.939 114.554 -0.244 0.000 2.746 108 T HA -0.102 4.249 4.350 0.002 0.000 0.267 108 T C 1.884 176.404 174.700 -0.300 0.000 1.039 108 T CA 1.470 63.450 62.100 -0.202 0.000 1.142 108 T CB -0.255 68.533 68.868 -0.133 0.000 0.866 108 T HN 0.298 nan 8.240 nan 0.000 0.444 109 L N 0.686 121.698 121.223 -0.351 0.000 2.093 109 L HA -0.014 4.327 4.340 0.002 0.000 0.208 109 L C 3.082 179.605 176.870 -0.579 0.000 1.085 109 L CA 1.016 55.622 54.840 -0.391 0.000 0.755 109 L CB -0.714 41.219 42.059 -0.209 0.000 0.904 109 L HN 0.237 nan 8.230 nan 0.000 0.435 110 A N 0.312 122.571 122.820 -0.934 0.000 1.908 110 A HA -0.205 4.116 4.320 0.002 0.000 0.218 110 A C 2.462 179.738 177.584 -0.515 0.000 1.181 110 A CA 1.914 53.278 52.037 -1.123 0.000 0.627 110 A CB -0.665 17.699 19.000 -1.061 0.000 0.818 110 A HN 0.407 nan 8.150 nan 0.000 0.445 111 A N -1.949 120.614 122.820 -0.429 0.000 2.066 111 A HA 0.011 4.332 4.320 0.002 0.000 0.218 111 A C 1.789 179.077 177.584 -0.494 0.000 1.157 111 A CA 1.622 53.425 52.037 -0.390 0.000 0.670 111 A CB -0.550 18.222 19.000 -0.381 0.000 0.804 111 A HN 0.693 nan 8.150 nan 0.000 0.453 112 H N -1.785 117.058 119.070 -0.379 0.000 2.729 112 H HA 0.411 4.968 4.556 0.002 0.000 0.263 112 H C -0.049 175.136 175.328 -0.239 0.000 0.961 112 H CA 0.393 56.227 56.048 -0.357 0.000 1.217 112 H CB 0.493 29.851 29.762 -0.673 0.000 1.447 112 H HN 0.278 nan 8.280 nan 0.000 0.496 113 L N 2.317 123.465 121.223 -0.125 0.000 2.732 113 L HA 0.246 4.587 4.340 0.002 0.000 0.246 113 L C -1.797 175.072 176.870 -0.001 0.000 1.407 113 L CA -1.053 53.761 54.840 -0.044 0.000 0.861 113 L CB 1.573 43.629 42.059 -0.005 0.000 1.161 113 L HN 0.064 nan 8.230 nan 0.000 0.510 114 P HA -0.152 nan 4.420 nan 0.000 0.222 114 P C 1.281 178.618 177.300 0.061 0.000 1.147 114 P CA 1.049 64.165 63.100 0.026 0.000 0.790 114 P CB 0.591 32.282 31.700 -0.015 0.000 0.780 115 A N 1.238 124.083 122.820 0.041 0.000 1.930 115 A HA -0.099 4.222 4.320 0.002 0.000 0.215 115 A C 2.052 179.671 177.584 0.058 0.000 1.176 115 A CA 1.089 53.150 52.037 0.040 0.000 0.632 115 A CB -0.589 18.423 19.000 0.021 0.000 0.819 115 A HN 0.199 nan 8.150 nan 0.000 0.445 116 E N -1.317 118.932 120.200 0.081 0.000 2.452 116 E HA 0.044 4.395 4.350 0.002 0.000 0.197 116 E C -0.087 176.602 176.600 0.148 0.000 1.022 116 E CA -0.203 56.253 56.400 0.093 0.000 0.890 116 E CB -0.336 29.413 29.700 0.082 0.000 0.918 116 E HN 0.464 nan 8.360 nan 0.000 0.496 117 F N 4.503 124.454 119.950 0.002 0.000 2.659 117 F HA 0.092 4.620 4.527 0.002 0.000 0.360 117 F C 0.447 176.271 175.800 0.038 0.000 1.218 117 F CA -0.453 57.553 58.000 0.010 0.000 1.317 117 F CB -0.410 38.572 39.000 -0.030 0.000 1.697 117 F HN -0.196 nan 8.300 nan 0.000 0.637 118 T N 0.846 115.334 114.554 -0.110 0.000 2.847 118 T HA 0.293 4.644 4.350 0.002 0.000 0.279 118 T C -1.512 173.067 174.700 -0.201 0.000 0.984 118 T CA -1.631 60.406 62.100 -0.104 0.000 0.988 118 T CB 1.230 70.070 68.868 -0.047 0.000 1.040 118 T HN 0.148 nan 8.240 nan 0.000 0.528 119 P HA -0.074 nan 4.420 nan 0.000 0.217 119 P C 1.575 178.790 177.300 -0.141 0.000 1.150 119 P CA 1.369 64.385 63.100 -0.141 0.000 0.832 119 P CB -0.385 31.258 31.700 -0.095 0.000 0.787 120 A N -0.001 122.760 122.820 -0.099 0.000 1.902 120 A HA -0.107 4.214 4.320 0.002 0.000 0.217 120 A C 2.494 180.039 177.584 -0.066 0.000 1.181 120 A CA 1.795 53.789 52.037 -0.070 0.000 0.623 120 A CB -1.584 17.389 19.000 -0.045 0.000 0.818 120 A HN 0.062 nan 8.150 nan 0.000 0.443 121 V N -0.568 119.294 119.914 -0.087 0.000 2.379 121 V HA -0.263 3.858 4.120 0.002 0.000 0.245 121 V C 2.397 178.439 176.094 -0.087 0.000 1.044 121 V CA 2.200 64.462 62.300 -0.063 0.000 1.036 121 V CB -1.029 30.769 31.823 -0.041 0.000 0.664 121 V HN 0.858 nan 8.190 nan 0.000 0.453 122 H N 0.310 119.102 119.070 -0.463 0.000 2.289 122 H HA -0.227 4.330 4.556 0.002 0.000 0.296 122 H C 2.263 177.502 175.328 -0.149 0.000 1.091 122 H CA 1.663 57.379 56.048 -0.554 0.000 1.274 122 H CB 0.038 29.316 29.762 -0.807 0.000 1.364 122 H HN 0.411 nan 8.280 nan 0.000 0.490 123 A N 0.214 123.019 122.820 -0.024 0.000 1.865 123 A HA -0.219 4.102 4.320 0.002 0.000 0.217 123 A C 2.619 180.234 177.584 0.052 0.000 1.191 123 A CA 2.073 54.093 52.037 -0.029 0.000 0.623 123 A CB -1.005 17.951 19.000 -0.073 0.000 0.826 123 A HN 0.534 nan 8.150 nan 0.000 0.444 124 S N -0.195 115.533 115.700 0.046 0.000 2.370 124 S HA -0.109 4.362 4.470 0.002 0.000 0.226 124 S C 1.838 176.521 174.600 0.140 0.000 1.033 124 S CA 1.522 59.765 58.200 0.073 0.000 1.011 124 S CB -0.479 62.746 63.200 0.041 0.000 0.852 124 S HN 0.482 nan 8.310 nan 0.000 0.457 125 L N 1.048 122.372 121.223 0.168 0.000 2.093 125 L HA -0.146 4.195 4.340 0.002 0.000 0.208 125 L C 2.400 179.440 176.870 0.282 0.000 1.085 125 L CA 1.351 56.341 54.840 0.250 0.000 0.755 125 L CB -0.532 41.698 42.059 0.285 0.000 0.904 125 L HN 0.259 nan 8.230 nan 0.000 0.435 126 D N 0.249 120.799 120.400 0.250 0.000 2.117 126 D HA -0.195 4.446 4.640 0.002 0.000 0.197 126 D C 2.161 178.546 176.300 0.142 0.000 0.987 126 D CA 1.380 55.508 54.000 0.214 0.000 0.829 126 D CB 0.162 41.100 40.800 0.231 0.000 0.961 126 D HN 0.094 nan 8.370 nan 0.000 0.460 127 K N -0.936 119.540 120.400 0.127 0.000 2.097 127 K HA -0.115 4.206 4.320 0.002 0.000 0.206 127 K C 2.038 178.692 176.600 0.090 0.000 1.049 127 K CA 0.775 57.112 56.287 0.083 0.000 0.933 127 K CB -0.299 32.245 32.500 0.074 0.000 0.717 127 K HN 0.191 nan 8.250 nan 0.000 0.442 128 F N 1.973 121.928 119.950 0.008 0.000 2.051 128 F HA -0.173 4.355 4.527 0.002 0.000 0.296 128 F C 1.755 177.537 175.800 -0.029 0.000 1.122 128 F CA 1.388 59.376 58.000 -0.019 0.000 1.201 128 F CB -0.400 38.585 39.000 -0.024 0.000 0.978 128 F HN -0.133 nan 8.300 nan 0.000 0.472 129 L N 0.056 121.232 121.223 -0.080 0.000 2.127 129 L HA -0.216 4.125 4.340 0.002 0.000 0.211 129 L C 2.751 179.524 176.870 -0.161 0.000 1.089 129 L CA 1.164 55.907 54.840 -0.161 0.000 0.757 129 L CB -1.234 40.854 42.059 0.048 0.000 0.899 129 L HN 0.304 nan 8.230 nan 0.000 0.434 130 A N -0.793 121.971 122.820 -0.093 0.000 1.898 130 A HA -0.152 4.169 4.320 0.002 0.000 0.216 130 A C 2.488 179.981 177.584 -0.152 0.000 1.181 130 A CA 1.879 53.863 52.037 -0.089 0.000 0.620 130 A CB -0.488 18.487 19.000 -0.042 0.000 0.819 130 A HN 0.356 nan 8.150 nan 0.000 0.442 131 S N -0.502 115.090 115.700 -0.180 0.000 2.428 131 S HA -0.068 4.403 4.470 0.002 0.000 0.230 131 S C 1.800 176.241 174.600 -0.266 0.000 1.014 131 S CA 1.190 59.273 58.200 -0.194 0.000 0.957 131 S CB -0.213 62.896 63.200 -0.151 0.000 0.784 131 S HN 0.331 nan 8.310 nan 0.000 0.499 132 V N 1.476 121.164 119.914 -0.378 0.000 2.323 132 V HA -0.110 4.011 4.120 0.002 0.000 0.244 132 V C 2.380 178.307 176.094 -0.280 0.000 1.041 132 V CA 1.681 63.757 62.300 -0.373 0.000 1.025 132 V CB -0.854 30.672 31.823 -0.496 0.000 0.656 132 V HN 0.414 nan 8.190 nan 0.000 0.451 133 S N -0.141 115.412 115.700 -0.245 0.000 2.370 133 S HA -0.235 4.236 4.470 0.002 0.000 0.226 133 S C 2.077 176.400 174.600 -0.461 0.000 1.033 133 S CA 2.107 60.118 58.200 -0.315 0.000 1.011 133 S CB -0.484 62.612 63.200 -0.173 0.000 0.852 133 S HN 0.662 nan 8.310 nan 0.000 0.457 134 T N 1.845 116.208 114.554 -0.318 0.000 2.788 134 T HA -0.039 4.312 4.350 0.002 0.000 0.268 134 T C 1.881 176.420 174.700 -0.268 0.000 1.044 134 T CA 1.041 62.970 62.100 -0.285 0.000 1.139 134 T CB -0.299 68.452 68.868 -0.195 0.000 0.867 134 T HN 0.182 nan 8.240 nan 0.000 0.454 135 V N 1.327 121.096 119.914 -0.241 0.000 2.379 135 V HA -0.031 4.090 4.120 0.002 0.000 0.245 135 V C 2.360 178.329 176.094 -0.208 0.000 1.044 135 V CA 1.299 63.486 62.300 -0.189 0.000 1.036 135 V CB -0.514 31.212 31.823 -0.163 0.000 0.664 135 V HN 0.456 nan 8.190 nan 0.000 0.453 136 L N 0.620 121.667 121.223 -0.293 0.000 2.362 136 L HA -0.076 4.265 4.340 0.002 0.000 0.219 136 L C 2.158 178.832 176.870 -0.328 0.000 1.134 136 L CA 1.744 56.403 54.840 -0.303 0.000 0.807 136 L CB -0.618 41.215 42.059 -0.375 0.000 0.927 136 L HN 0.585 nan 8.230 nan 0.000 0.447 137 T N -5.632 108.617 114.554 -0.508 0.000 3.085 137 T HA 0.048 4.399 4.350 0.002 0.000 0.264 137 T C 1.678 176.190 174.700 -0.312 0.000 1.019 137 T CA 0.341 62.051 62.100 -0.649 0.000 0.910 137 T CB 0.182 68.404 68.868 -1.077 0.000 1.059 137 T HN 0.261 nan 8.240 nan 0.000 0.542 138 S N 2.027 117.624 115.700 -0.172 0.000 2.447 138 S HA 0.011 4.482 4.470 0.002 0.000 0.233 138 S C 1.508 176.109 174.600 0.002 0.000 1.006 138 S CA 0.328 58.474 58.200 -0.090 0.000 0.957 138 S CB -0.453 62.694 63.200 -0.087 0.000 0.773 138 S HN 0.601 nan 8.310 nan 0.000 0.507 139 K N -0.355 120.084 120.400 0.065 0.000 2.399 139 K HA 0.304 4.625 4.320 0.002 0.000 0.204 139 K C 0.469 177.168 176.600 0.166 0.000 1.023 139 K CA -0.226 56.112 56.287 0.086 0.000 1.127 139 K CB -0.052 32.458 32.500 0.018 0.000 0.856 139 K HN 0.397 nan 8.250 nan 0.000 0.514 140 Y N 2.009 122.287 120.300 -0.037 0.000 2.333 140 Y HA -0.222 4.329 4.550 0.001 0.000 0.290 140 Y C 1.108 177.027 175.900 0.032 0.000 1.144 140 Y CA 0.650 58.749 58.100 -0.002 0.000 1.228 140 Y CB 0.281 38.728 38.460 -0.022 0.000 0.985 140 Y HN 0.154 nan 8.280 nan 0.000 0.542 141 R N 0.000 120.606 120.500 0.177 0.000 2.786 141 R HA 0.000 4.341 4.340 0.002 0.000 0.208 141 R CA 0.000 56.164 56.100 0.107 0.000 0.921 141 R CB 0.000 30.357 30.300 0.095 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535