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 1yh9_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 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 3.149 124.390 121.223 0.030 0.000 2.360 2 L HA 0.484 4.823 4.340 -0.002 0.000 0.276 2 L C 0.893 177.777 176.870 0.023 0.000 1.121 2 L CA 0.264 55.128 54.840 0.039 0.000 0.845 2 L CB 1.301 43.402 42.059 0.070 0.000 1.143 2 L HN 0.930 nan 8.230 nan 0.000 0.452 3 S N 3.028 118.738 115.700 0.015 0.000 2.669 3 S HA 0.411 4.879 4.470 -0.002 0.000 0.270 3 S C -1.894 172.709 174.600 0.004 0.000 1.225 3 S CA -1.298 56.907 58.200 0.007 0.000 0.991 3 S CB 1.468 64.669 63.200 0.003 0.000 0.987 3 S HN 0.355 nan 8.310 nan 0.000 0.552 4 P HA -0.096 nan 4.420 nan 0.000 0.216 4 P C 1.583 178.879 177.300 -0.007 0.000 1.153 4 P CA 2.169 65.267 63.100 -0.003 0.000 0.858 4 P CB -0.280 31.419 31.700 -0.002 0.000 0.789 5 A N -0.270 122.546 122.820 -0.006 0.000 1.877 5 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 5 A C 2.057 179.634 177.584 -0.011 0.000 1.186 5 A CA 2.048 54.080 52.037 -0.008 0.000 0.620 5 A CB -1.417 17.578 19.000 -0.008 0.000 0.822 5 A HN 0.102 nan 8.150 nan 0.000 0.443 6 D N -0.114 120.282 120.400 -0.006 0.000 2.092 6 D HA -0.154 4.485 4.640 -0.002 0.000 0.193 6 D C 1.913 178.199 176.300 -0.024 0.000 0.994 6 D CA 1.593 55.591 54.000 -0.004 0.000 0.828 6 D CB -0.323 40.487 40.800 0.017 0.000 0.963 6 D HN 0.468 nan 8.370 nan 0.000 0.450 7 K N 0.052 120.439 120.400 -0.022 0.000 2.074 7 K HA -0.115 4.204 4.320 -0.002 0.000 0.209 7 K C 2.241 178.807 176.600 -0.057 0.000 1.048 7 K CA 1.438 57.697 56.287 -0.046 0.000 0.926 7 K CB -0.214 32.271 32.500 -0.025 0.000 0.713 7 K HN 0.040 nan 8.250 nan 0.000 0.444 8 T N 0.822 115.356 114.554 -0.034 0.000 2.708 8 T HA -0.124 4.225 4.350 -0.002 0.000 0.266 8 T C 1.444 176.128 174.700 -0.027 0.000 1.037 8 T CA 1.708 63.792 62.100 -0.026 0.000 1.146 8 T CB -0.393 68.465 68.868 -0.015 0.000 0.865 8 T HN 0.350 nan 8.240 nan 0.000 0.435 9 N N 0.372 119.057 118.700 -0.026 0.000 2.104 9 N HA -0.091 4.648 4.740 -0.002 0.000 0.190 9 N C 1.836 177.334 175.510 -0.021 0.000 1.024 9 N CA 0.904 53.944 53.050 -0.017 0.000 0.853 9 N CB -0.208 38.269 38.487 -0.017 0.000 1.008 9 N HN 0.129 nan 8.380 nan 0.000 0.424 10 V N 1.692 121.561 119.914 -0.075 0.000 2.358 10 V HA -0.183 3.936 4.120 -0.002 0.000 0.246 10 V C 2.195 178.235 176.094 -0.089 0.000 1.047 10 V CA 1.452 63.660 62.300 -0.153 0.000 1.035 10 V CB -0.352 31.209 31.823 -0.436 0.000 0.658 10 V HN 0.264 nan 8.190 nan 0.000 0.452 11 K N 0.284 120.634 120.400 -0.083 0.000 2.097 11 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 11 K C 2.271 178.892 176.600 0.035 0.000 1.049 11 K CA 1.569 57.841 56.287 -0.025 0.000 0.933 11 K CB -0.471 32.008 32.500 -0.036 0.000 0.717 11 K HN 0.489 nan 8.250 nan 0.000 0.442 12 A N 1.395 124.230 122.820 0.025 0.000 1.897 12 A HA -0.031 4.288 4.320 -0.002 0.000 0.215 12 A C 2.401 180.026 177.584 0.068 0.000 1.181 12 A CA 1.758 53.818 52.037 0.038 0.000 0.620 12 A CB -0.491 18.523 19.000 0.025 0.000 0.821 12 A HN 0.301 nan 8.150 nan 0.000 0.443 13 A N -1.587 121.289 122.820 0.094 0.000 1.855 13 A HA -0.159 4.160 4.320 -0.002 0.000 0.215 13 A C 2.155 179.835 177.584 0.159 0.000 1.191 13 A CA 1.265 53.383 52.037 0.136 0.000 0.613 13 A CB -0.913 18.195 19.000 0.180 0.000 0.829 13 A HN 0.793 nan 8.150 nan 0.000 0.442 14 W N 0.759 122.062 121.300 0.004 0.000 2.425 14 W HA -0.101 4.559 4.660 -0.001 0.000 0.277 14 W C 2.108 178.631 176.519 0.007 0.000 1.231 14 W CA 1.213 58.566 57.345 0.013 0.000 1.248 14 W CB -0.284 29.157 29.460 -0.032 0.000 1.117 14 W HN 0.426 nan 8.180 nan 0.000 0.568 15 G N 0.596 109.477 108.800 0.136 0.000 2.422 15 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.218 15 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.218 15 G C 1.553 176.448 174.900 -0.009 0.000 1.146 15 G CA 0.673 45.806 45.100 0.056 0.000 0.769 15 G HN 0.023 nan 8.290 nan 0.000 0.547 16 K N 0.224 120.620 120.400 -0.006 0.000 2.365 16 K HA 0.187 4.506 4.320 -0.002 0.000 0.197 16 K C 2.482 179.056 176.600 -0.043 0.000 1.042 16 K CA 0.067 56.349 56.287 -0.008 0.000 0.987 16 K CB -0.190 32.328 32.500 0.031 0.000 0.779 16 K HN 0.275 nan 8.250 nan 0.000 0.484 17 V N 0.766 120.586 119.914 -0.157 0.000 2.358 17 V HA -0.175 3.944 4.120 -0.002 0.000 0.246 17 V C 1.891 177.779 176.094 -0.343 0.000 1.047 17 V CA 1.838 63.962 62.300 -0.294 0.000 1.035 17 V CB -1.015 30.353 31.823 -0.758 0.000 0.658 17 V HN 0.547 nan 8.190 nan 0.000 0.452 18 G N 0.472 109.086 108.800 -0.310 0.000 2.699 18 G HA2 -0.428 3.531 3.960 -0.002 0.000 0.347 18 G HA3 -0.428 3.531 3.960 -0.002 0.000 0.347 18 G C 1.118 175.838 174.900 -0.300 0.000 1.225 18 G CA 1.087 46.044 45.100 -0.238 0.000 0.973 18 G HN 1.239 nan 8.290 nan 0.000 0.551 19 A N -0.642 121.957 122.820 -0.368 0.000 2.259 19 A HA 0.376 4.695 4.320 -0.002 0.000 0.208 19 A C 1.623 178.867 177.584 -0.567 0.000 1.201 19 A CA 1.474 53.269 52.037 -0.403 0.000 0.824 19 A CB -0.331 18.447 19.000 -0.371 0.000 0.838 19 A HN 0.674 nan 8.150 nan 0.000 0.485 20 H N -1.252 117.523 119.070 -0.492 0.000 2.654 20 H HA 0.251 4.806 4.556 -0.002 0.000 0.264 20 H C 2.409 177.175 175.328 -0.936 0.000 0.954 20 H CA 0.613 56.184 56.048 -0.795 0.000 1.199 20 H CB -0.243 28.783 29.762 -1.227 0.000 1.446 20 H HN 0.499 nan 8.280 nan 0.000 0.516 21 A N 1.414 123.859 122.820 -0.624 0.000 1.900 21 A HA -0.323 3.996 4.320 -0.002 0.000 0.225 21 A C 2.760 180.241 177.584 -0.172 0.000 1.414 21 A CA 2.632 54.430 52.037 -0.398 0.000 0.702 21 A CB -1.505 17.387 19.000 -0.179 0.000 0.845 21 A HN 0.489 nan 8.150 nan 0.000 0.478 22 G N -0.956 107.776 108.800 -0.114 0.000 2.476 22 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.218 22 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.218 22 G C 1.486 176.370 174.900 -0.027 0.000 1.164 22 G CA 1.452 46.530 45.100 -0.036 0.000 0.768 22 G HN 0.827 nan 8.290 nan 0.000 0.560 23 E N -0.799 119.357 120.200 -0.075 0.000 2.153 23 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 23 E C 2.115 178.793 176.600 0.130 0.000 0.988 23 E CA 0.809 57.209 56.400 0.001 0.000 0.811 23 E CB -0.239 29.452 29.700 -0.016 0.000 0.746 23 E HN 0.506 nan 8.360 nan 0.000 0.466 24 Y N 0.199 120.424 120.300 -0.125 0.000 2.293 24 Y HA 0.064 4.613 4.550 -0.002 0.000 0.291 24 Y C 2.497 178.371 175.900 -0.043 0.000 1.137 24 Y CA 0.990 59.009 58.100 -0.134 0.000 1.202 24 Y CB -1.090 37.246 38.460 -0.207 0.000 0.990 24 Y HN 0.188 nan 8.280 nan 0.000 0.537 25 G N -0.469 108.418 108.800 0.145 0.000 2.394 25 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.215 25 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.215 25 G C 1.961 176.882 174.900 0.035 0.000 1.165 25 G CA 0.956 46.111 45.100 0.091 0.000 0.784 25 G HN 0.422 nan 8.290 nan 0.000 0.535 26 A N 0.893 123.736 122.820 0.039 0.000 1.902 26 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 26 A C 2.147 179.740 177.584 0.016 0.000 1.181 26 A CA 2.060 54.112 52.037 0.025 0.000 0.623 26 A CB -0.494 18.518 19.000 0.019 0.000 0.818 26 A HN 0.492 nan 8.150 nan 0.000 0.443 27 E N -0.041 120.181 120.200 0.036 0.000 2.051 27 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 27 E C 2.118 178.714 176.600 -0.006 0.000 0.991 27 E CA 1.156 57.574 56.400 0.030 0.000 0.799 27 E CB -0.320 29.417 29.700 0.062 0.000 0.748 27 E HN 0.501 nan 8.360 nan 0.000 0.449 28 A N 1.283 124.099 122.820 -0.008 0.000 1.892 28 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 28 A C 2.259 179.775 177.584 -0.114 0.000 1.188 28 A CA 1.530 53.544 52.037 -0.039 0.000 0.631 28 A CB -0.819 18.180 19.000 -0.000 0.000 0.822 28 A HN 0.360 nan 8.150 nan 0.000 0.447 29 L N -1.023 120.106 121.223 -0.156 0.000 2.046 29 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 29 L C 2.725 179.337 176.870 -0.429 0.000 1.077 29 L CA 1.847 56.458 54.840 -0.381 0.000 0.747 29 L CB -0.523 41.384 42.059 -0.254 0.000 0.896 29 L HN 0.603 nan 8.230 nan 0.000 0.432 30 E N 0.407 120.549 120.200 -0.097 0.000 2.077 30 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 30 E C 2.349 178.965 176.600 0.026 0.000 0.989 30 E CA 1.037 57.473 56.400 0.060 0.000 0.800 30 E CB 0.130 29.881 29.700 0.085 0.000 0.746 30 E HN 0.384 nan 8.360 nan 0.000 0.452 31 R N 0.022 120.506 120.500 -0.027 0.000 2.081 31 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 31 R C 2.554 178.849 176.300 -0.008 0.000 1.131 31 R CA 1.703 57.791 56.100 -0.020 0.000 0.960 31 R CB -0.327 29.951 30.300 -0.037 0.000 0.856 31 R HN 0.317 nan 8.270 nan 0.000 0.436 32 M N 0.032 119.597 119.600 -0.058 0.000 2.086 32 M HA -0.173 4.306 4.480 -0.002 0.000 0.261 32 M C 1.425 177.775 176.300 0.083 0.000 1.067 32 M CA 1.776 57.095 55.300 0.033 0.000 1.116 32 M CB -0.044 32.453 32.600 -0.172 0.000 1.348 32 M HN 0.026 nan 8.290 nan 0.000 0.407 33 F N 0.680 120.675 119.950 0.075 0.000 2.161 33 F HA -0.177 4.349 4.527 -0.001 0.000 0.300 33 F C 2.087 177.911 175.800 0.041 0.000 1.089 33 F CA 1.225 59.257 58.000 0.053 0.000 1.282 33 F CB -0.998 38.004 39.000 0.004 0.000 1.010 33 F HN 0.178 nan 8.300 nan 0.000 0.485 34 L N -1.941 119.388 121.223 0.177 0.000 2.162 34 L HA -0.076 4.263 4.340 -0.002 0.000 0.205 34 L C 2.370 179.212 176.870 -0.045 0.000 1.086 34 L CA 0.847 55.727 54.840 0.066 0.000 0.778 34 L CB -0.677 41.406 42.059 0.039 0.000 0.928 34 L HN -0.035 nan 8.230 nan 0.000 0.446 35 S N -0.715 114.889 115.700 -0.160 0.000 2.414 35 S HA 0.071 4.540 4.470 -0.002 0.000 0.227 35 S C 0.226 174.372 174.600 -0.758 0.000 1.022 35 S CA 0.734 58.626 58.200 -0.513 0.000 0.958 35 S CB 0.092 62.845 63.200 -0.744 0.000 0.797 35 S HN 0.166 nan 8.310 nan 0.000 0.493 36 F N 0.694 120.698 119.950 0.090 0.000 2.564 36 F HA 0.407 4.933 4.527 -0.001 0.000 0.368 36 F C -2.348 173.536 175.800 0.139 0.000 1.127 36 F CA -2.350 55.709 58.000 0.098 0.000 1.170 36 F CB 1.230 40.284 39.000 0.090 0.000 1.397 36 F HN -0.070 nan 8.300 nan 0.000 0.493 37 P HA -0.135 nan 4.420 nan 0.000 0.220 37 P C 1.789 179.212 177.300 0.205 0.000 1.148 37 P CA 1.492 64.707 63.100 0.191 0.000 0.803 37 P CB -0.035 31.732 31.700 0.111 0.000 0.782 38 T N -3.457 111.223 114.554 0.209 0.000 2.881 38 T HA -0.159 4.190 4.350 -0.002 0.000 0.270 38 T C 1.711 176.552 174.700 0.235 0.000 1.068 38 T CA 1.898 64.102 62.100 0.173 0.000 1.131 38 T CB -1.860 67.100 68.868 0.153 0.000 0.871 38 T HN 0.222 nan 8.240 nan 0.000 0.479 39 T N 0.205 114.962 114.554 0.339 0.000 2.977 39 T HA -0.004 4.345 4.350 -0.002 0.000 0.271 39 T C 1.790 176.844 174.700 0.591 0.000 1.105 39 T CA 0.759 63.144 62.100 0.475 0.000 1.116 39 T CB -0.491 68.630 68.868 0.423 0.000 0.878 39 T HN 0.466 nan 8.240 nan 0.000 0.509 40 K N 1.316 121.957 120.400 0.403 0.000 2.209 40 K HA -0.073 4.246 4.320 -0.002 0.000 0.204 40 K C 2.637 179.339 176.600 0.170 0.000 1.048 40 K CA 1.625 58.040 56.287 0.214 0.000 0.940 40 K CB -0.593 31.919 32.500 0.021 0.000 0.729 40 K HN 0.695 nan 8.250 nan 0.000 0.451 41 T N -1.580 113.017 114.554 0.072 0.000 2.996 41 T HA -0.166 4.183 4.350 -0.002 0.000 0.271 41 T C 1.367 175.934 174.700 -0.221 0.000 1.126 41 T CA 0.962 62.996 62.100 -0.111 0.000 1.103 41 T CB -0.319 68.410 68.868 -0.231 0.000 0.870 41 T HN 0.184 nan 8.240 nan 0.000 0.528 42 Y N -0.161 120.179 120.300 0.066 0.000 2.466 42 Y HA 0.439 4.988 4.550 -0.001 0.000 0.272 42 Y C 0.376 175.972 175.900 -0.507 0.000 1.169 42 Y CA -1.005 56.983 58.100 -0.185 0.000 1.285 42 Y CB 0.219 38.537 38.460 -0.238 0.000 1.078 42 Y HN 0.262 nan 8.280 nan 0.000 0.523 43 F N 0.194 120.118 119.950 -0.043 0.000 2.623 43 F HA 0.345 4.871 4.527 -0.002 0.000 0.361 43 F C -1.875 173.785 175.800 -0.234 0.000 1.469 43 F CA -1.968 55.824 58.000 -0.347 0.000 1.126 43 F CB 0.692 39.394 39.000 -0.497 0.000 1.221 43 F HN -0.122 nan 8.300 nan 0.000 0.536 44 P HA -0.142 nan 4.420 nan 0.000 0.229 44 P C 1.140 178.533 177.300 0.154 0.000 1.160 44 P CA 1.408 64.561 63.100 0.090 0.000 0.777 44 P CB -0.121 31.624 31.700 0.075 0.000 0.814 45 H N -2.953 116.163 119.070 0.075 0.000 2.539 45 H HA 0.186 4.741 4.556 -0.002 0.000 0.267 45 H C 0.066 175.611 175.328 0.362 0.000 0.982 45 H CA -0.451 55.694 56.048 0.163 0.000 1.146 45 H CB -0.681 29.165 29.762 0.140 0.000 1.382 45 H HN -0.004 nan 8.280 nan 0.000 0.577 46 F N 2.378 122.188 119.950 -0.233 0.000 2.397 46 F HA 0.213 4.739 4.527 -0.002 0.000 0.331 46 F C 0.470 176.208 175.800 -0.102 0.000 1.090 46 F CA -1.852 56.044 58.000 -0.173 0.000 1.065 46 F CB 1.287 40.174 39.000 -0.188 0.000 1.184 46 F HN 0.006 nan 8.300 nan 0.000 0.499 47 D N 2.933 123.349 120.400 0.025 0.000 2.325 47 D HA 0.167 4.806 4.640 -0.002 0.000 0.251 47 D C 0.295 176.584 176.300 -0.019 0.000 1.196 47 D CA 0.237 54.231 54.000 -0.010 0.000 0.866 47 D CB 0.551 41.327 40.800 -0.040 0.000 1.101 47 D HN 0.506 nan 8.370 nan 0.000 0.476 48 L N 2.528 123.731 121.223 -0.034 0.000 2.640 48 L HA 0.099 4.438 4.340 -0.002 0.000 0.230 48 L C 0.884 177.749 176.870 -0.010 0.000 1.123 48 L CA -0.285 54.512 54.840 -0.072 0.000 0.900 48 L CB -0.222 41.709 42.059 -0.215 0.000 1.146 48 L HN 0.353 nan 8.230 nan 0.000 0.484 49 S N -1.320 114.385 115.700 0.007 0.000 2.558 49 S HA -0.077 4.392 4.470 -0.002 0.000 0.287 49 S C 0.142 174.785 174.600 0.071 0.000 1.321 49 S CA -0.397 57.829 58.200 0.044 0.000 1.048 49 S CB 0.188 63.409 63.200 0.034 0.000 0.844 49 S HN 0.316 nan 8.310 nan 0.000 0.512 50 H N 1.547 120.629 119.070 0.020 0.000 3.115 50 H HA 0.327 4.882 4.556 -0.002 0.000 0.324 50 H C 1.695 177.035 175.328 0.020 0.000 1.007 50 H CA 1.832 57.895 56.048 0.026 0.000 1.385 50 H CB -0.314 29.459 29.762 0.020 0.000 1.351 50 H HN 1.202 nan 8.280 nan 0.000 0.592 51 G N 2.974 111.486 108.800 -0.479 0.000 2.184 51 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.264 51 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.264 51 G C 0.541 175.370 174.900 -0.117 0.000 0.975 51 G CA 0.565 45.498 45.100 -0.278 0.000 0.642 51 G HN 0.943 nan 8.290 nan 0.000 0.536 52 S N 0.206 115.855 115.700 -0.085 0.000 2.561 52 S HA 0.459 4.928 4.470 -0.002 0.000 0.294 52 S C 1.941 176.498 174.600 -0.073 0.000 1.294 52 S CA 0.737 58.899 58.200 -0.063 0.000 1.055 52 S CB 0.909 64.075 63.200 -0.056 0.000 0.819 52 S HN 1.724 nan 8.310 nan 0.000 0.503 53 A N 4.246 127.019 122.820 -0.079 0.000 1.898 53 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 53 A C 2.188 179.702 177.584 -0.116 0.000 1.181 53 A CA 1.584 53.574 52.037 -0.079 0.000 0.620 53 A CB -0.766 18.192 19.000 -0.070 0.000 0.819 53 A HN 0.965 nan 8.150 nan 0.000 0.442 54 Q N -0.302 119.367 119.800 -0.217 0.000 2.124 54 Q HA -0.114 4.225 4.340 -0.002 0.000 0.202 54 Q C 2.154 178.011 176.000 -0.239 0.000 0.977 54 Q CA 1.588 57.141 55.803 -0.416 0.000 0.850 54 Q CB -0.449 27.724 28.738 -0.941 0.000 0.901 54 Q HN 0.516 nan 8.270 nan 0.000 0.429 55 V N 1.557 121.415 119.914 -0.093 0.000 2.223 55 V HA -0.267 3.852 4.120 -0.002 0.000 0.244 55 V C 2.222 178.368 176.094 0.085 0.000 1.045 55 V CA 1.660 64.020 62.300 0.100 0.000 1.000 55 V CB -0.572 31.307 31.823 0.093 0.000 0.635 55 V HN 0.259 nan 8.190 nan 0.000 0.445 56 K N 0.489 120.899 120.400 0.016 0.000 2.127 56 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 56 K C 2.168 178.789 176.600 0.035 0.000 1.047 56 K CA 1.821 58.115 56.287 0.012 0.000 0.927 56 K CB -1.037 31.453 32.500 -0.016 0.000 0.716 56 K HN 0.601 nan 8.250 nan 0.000 0.450 57 G N -0.330 108.492 108.800 0.036 0.000 2.403 57 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.216 57 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.216 57 G C 1.485 176.480 174.900 0.159 0.000 1.154 57 G CA 0.839 45.978 45.100 0.064 0.000 0.784 57 G HN 0.375 nan 8.290 nan 0.000 0.538 58 H N 0.766 119.904 119.070 0.113 0.000 2.436 58 H HA 0.097 4.652 4.556 -0.002 0.000 0.294 58 H C 2.619 178.053 175.328 0.177 0.000 1.048 58 H CA 1.395 57.580 56.048 0.229 0.000 1.353 58 H CB -0.544 29.495 29.762 0.461 0.000 1.414 58 H HN 0.191 nan 8.280 nan 0.000 0.536 59 G N 0.722 109.558 108.800 0.061 0.000 2.476 59 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.218 59 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.218 59 G C 1.764 176.664 174.900 0.001 0.000 1.164 59 G CA 1.083 46.178 45.100 -0.009 0.000 0.768 59 G HN 0.484 nan 8.290 nan 0.000 0.560 60 K N 0.487 120.907 120.400 0.034 0.000 2.097 60 K HA -0.052 4.267 4.320 -0.002 0.000 0.206 60 K C 2.462 179.098 176.600 0.059 0.000 1.049 60 K CA 1.385 57.699 56.287 0.044 0.000 0.933 60 K CB -0.164 32.361 32.500 0.042 0.000 0.717 60 K HN 0.243 nan 8.250 nan 0.000 0.442 61 K N 0.066 120.505 120.400 0.066 0.000 2.097 61 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 61 K C 1.957 178.592 176.600 0.059 0.000 1.049 61 K CA 1.330 57.672 56.287 0.091 0.000 0.933 61 K CB 0.033 32.639 32.500 0.178 0.000 0.717 61 K HN -0.004 nan 8.250 nan 0.000 0.442 62 V N 1.213 121.109 119.914 -0.030 0.000 2.358 62 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 62 V C 2.317 178.462 176.094 0.085 0.000 1.047 62 V CA 2.034 64.329 62.300 -0.009 0.000 1.035 62 V CB -0.588 31.179 31.823 -0.093 0.000 0.658 62 V HN 0.349 nan 8.190 nan 0.000 0.452 63 A N -0.142 122.756 122.820 0.130 0.000 1.902 63 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 63 A C 1.982 179.716 177.584 0.251 0.000 1.181 63 A CA 1.967 54.166 52.037 0.270 0.000 0.623 63 A CB -0.665 18.474 19.000 0.232 0.000 0.818 63 A HN 0.516 nan 8.150 nan 0.000 0.443 64 D N 0.106 120.602 120.400 0.160 0.000 2.149 64 D HA -0.080 4.559 4.640 -0.002 0.000 0.198 64 D C 2.131 178.499 176.300 0.112 0.000 0.990 64 D CA 1.498 55.580 54.000 0.136 0.000 0.839 64 D CB -0.329 40.533 40.800 0.103 0.000 0.948 64 D HN 0.443 nan 8.370 nan 0.000 0.460 65 A N 0.129 123.006 122.820 0.095 0.000 1.968 65 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 65 A C 2.324 179.919 177.584 0.019 0.000 1.169 65 A CA 0.639 52.716 52.037 0.067 0.000 0.638 65 A CB -0.502 18.544 19.000 0.076 0.000 0.812 65 A HN 0.204 nan 8.150 nan 0.000 0.446 66 L N -0.925 120.287 121.223 -0.020 0.000 2.109 66 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 66 L C 2.694 179.379 176.870 -0.309 0.000 1.086 66 L CA 1.537 56.258 54.840 -0.198 0.000 0.760 66 L CB -0.783 41.048 42.059 -0.380 0.000 0.910 66 L HN 0.312 nan 8.230 nan 0.000 0.437 67 T N -0.556 113.930 114.554 -0.114 0.000 2.720 67 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 67 T C 1.665 176.359 174.700 -0.010 0.000 1.037 67 T CA 1.855 63.947 62.100 -0.013 0.000 1.144 67 T CB -0.298 68.724 68.868 0.255 0.000 0.864 67 T HN 0.281 nan 8.240 nan 0.000 0.444 68 N N 1.041 119.766 118.700 0.042 0.000 2.188 68 N HA 0.017 4.756 4.740 -0.002 0.000 0.184 68 N C 1.907 177.492 175.510 0.124 0.000 1.018 68 N CA 1.206 54.318 53.050 0.103 0.000 0.858 68 N CB -0.355 38.211 38.487 0.130 0.000 0.989 68 N HN 0.343 nan 8.380 nan 0.000 0.426 69 A N -0.129 122.736 122.820 0.076 0.000 1.902 69 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 69 A C 2.285 179.945 177.584 0.127 0.000 1.181 69 A CA 1.526 53.633 52.037 0.116 0.000 0.623 69 A CB -0.815 18.234 19.000 0.081 0.000 0.818 69 A HN 0.175 nan 8.150 nan 0.000 0.443 70 V N -0.193 119.729 119.914 0.013 0.000 2.515 70 V HA -0.189 3.930 4.120 -0.002 0.000 0.250 70 V C 2.925 178.959 176.094 -0.101 0.000 1.058 70 V CA 1.658 63.881 62.300 -0.128 0.000 1.064 70 V CB -1.151 30.468 31.823 -0.341 0.000 0.675 70 V HN 0.590 nan 8.190 nan 0.000 0.461 71 A N -1.436 121.320 122.820 -0.107 0.000 2.067 71 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 71 A C 1.475 178.796 177.584 -0.440 0.000 1.158 71 A CA 1.161 53.051 52.037 -0.244 0.000 0.661 71 A CB -0.404 18.441 19.000 -0.258 0.000 0.801 71 A HN 0.691 nan 8.150 nan 0.000 0.452 72 H N -1.339 117.737 119.070 0.011 0.000 2.591 72 H HA 0.199 4.753 4.556 -0.002 0.000 0.241 72 H C 1.122 176.467 175.328 0.027 0.000 1.292 72 H CA 0.014 56.072 56.048 0.016 0.000 1.022 72 H CB 0.347 30.119 29.762 0.017 0.000 1.875 72 H HN 0.181 nan 8.280 nan 0.000 0.570 73 V N 0.564 120.525 119.914 0.078 0.000 2.469 73 V HA -0.192 3.927 4.120 -0.002 0.000 0.251 73 V C 1.214 177.357 176.094 0.082 0.000 1.064 73 V CA 2.000 64.353 62.300 0.087 0.000 1.066 73 V CB 0.117 31.952 31.823 0.020 0.000 0.667 73 V HN 0.426 nan 8.190 nan 0.000 0.461 74 D N -0.584 119.857 120.400 0.068 0.000 2.325 74 D HA 0.075 4.714 4.640 -0.002 0.000 0.225 74 D C 0.326 176.662 176.300 0.059 0.000 1.096 74 D CA 0.560 54.593 54.000 0.055 0.000 0.844 74 D CB 0.442 41.266 40.800 0.040 0.000 0.925 74 D HN 0.581 nan 8.370 nan 0.000 0.513 75 D N -0.351 120.096 120.400 0.079 0.000 2.996 75 D HA 0.117 4.756 4.640 -0.002 0.000 0.343 75 D C 1.457 177.781 176.300 0.040 0.000 1.574 75 D CA -0.074 53.957 54.000 0.052 0.000 0.773 75 D CB 0.129 40.961 40.800 0.053 0.000 1.241 75 D HN -0.180 nan 8.370 nan 0.000 0.469 76 M N 0.089 119.718 119.600 0.049 0.000 2.117 76 M HA -0.010 4.469 4.480 -0.002 0.000 0.262 76 M C -0.846 175.451 176.300 -0.005 0.000 1.065 76 M CA 1.619 56.939 55.300 0.034 0.000 1.114 76 M CB -1.034 31.585 32.600 0.031 0.000 1.361 76 M HN 0.096 nan 8.290 nan 0.000 0.408 77 P HA -0.120 nan 4.420 nan 0.000 0.216 77 P C 0.816 178.102 177.300 -0.024 0.000 1.150 77 P CA 1.255 64.341 63.100 -0.024 0.000 0.837 77 P CB -0.224 31.463 31.700 -0.021 0.000 0.786 78 N N -0.602 118.082 118.700 -0.027 0.000 2.207 78 N HA -0.035 4.704 4.740 -0.002 0.000 0.182 78 N C 1.733 177.206 175.510 -0.061 0.000 1.020 78 N CA 1.323 54.349 53.050 -0.040 0.000 0.858 78 N CB -0.755 37.705 38.487 -0.046 0.000 0.991 78 N HN 0.037 nan 8.380 nan 0.000 0.427 79 A N 0.856 123.629 122.820 -0.078 0.000 2.019 79 A HA 0.006 4.325 4.320 -0.002 0.000 0.219 79 A C 2.042 179.603 177.584 -0.038 0.000 1.164 79 A CA 0.895 52.866 52.037 -0.109 0.000 0.644 79 A CB -0.352 18.589 19.000 -0.098 0.000 0.805 79 A HN 0.212 nan 8.150 nan 0.000 0.449 80 L N -1.613 119.598 121.223 -0.019 0.000 2.640 80 L HA 0.080 4.419 4.340 -0.002 0.000 0.230 80 L C 2.326 179.198 176.870 0.004 0.000 1.123 80 L CA 0.436 55.275 54.840 -0.001 0.000 0.900 80 L CB -0.066 41.985 42.059 -0.013 0.000 1.146 80 L HN 0.367 nan 8.230 nan 0.000 0.484 81 S N 1.044 116.739 115.700 -0.008 0.000 2.406 81 S HA -0.389 4.080 4.470 -0.002 0.000 0.242 81 S C 2.160 176.767 174.600 0.012 0.000 1.079 81 S CA 2.237 60.435 58.200 -0.003 0.000 1.133 81 S CB -0.042 63.153 63.200 -0.008 0.000 1.005 81 S HN 0.564 nan 8.310 nan 0.000 0.443 82 A N 0.712 123.544 122.820 0.019 0.000 1.877 82 A HA 0.044 4.363 4.320 -0.002 0.000 0.216 82 A C 2.257 179.871 177.584 0.051 0.000 1.186 82 A CA 1.461 53.516 52.037 0.031 0.000 0.620 82 A CB -0.789 18.229 19.000 0.030 0.000 0.822 82 A HN 0.566 nan 8.150 nan 0.000 0.443 83 L N -0.537 120.733 121.223 0.078 0.000 2.131 83 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 83 L C 2.939 179.937 176.870 0.213 0.000 1.092 83 L CA 1.595 56.531 54.840 0.161 0.000 0.759 83 L CB -0.270 41.888 42.059 0.166 0.000 0.903 83 L HN 0.552 nan 8.230 nan 0.000 0.435 84 S N -0.268 115.487 115.700 0.092 0.000 2.345 84 S HA -0.199 4.270 4.470 -0.002 0.000 0.220 84 S C 1.538 176.113 174.600 -0.041 0.000 1.031 84 S CA 1.602 59.826 58.200 0.041 0.000 0.996 84 S CB -0.122 63.072 63.200 -0.011 0.000 0.882 84 S HN 0.415 nan 8.310 nan 0.000 0.445 85 D N 1.444 121.808 120.400 -0.060 0.000 2.149 85 D HA -0.083 4.556 4.640 -0.002 0.000 0.198 85 D C 1.945 178.157 176.300 -0.147 0.000 0.990 85 D CA 0.637 54.557 54.000 -0.134 0.000 0.839 85 D CB -0.502 40.320 40.800 0.037 0.000 0.948 85 D HN 0.283 nan 8.370 nan 0.000 0.460 86 L N 0.242 121.434 121.223 -0.051 0.000 2.017 86 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 86 L C 1.971 178.748 176.870 -0.155 0.000 1.073 86 L CA 1.889 56.676 54.840 -0.089 0.000 0.745 86 L CB -0.489 41.513 42.059 -0.095 0.000 0.894 86 L HN 0.164 nan 8.230 nan 0.000 0.432 87 H N -0.925 118.105 119.070 -0.067 0.000 2.428 87 H HA 0.005 4.560 4.556 -0.001 0.000 0.296 87 H C 2.086 177.253 175.328 -0.268 0.000 1.062 87 H CA 1.282 57.314 56.048 -0.027 0.000 1.350 87 H CB 0.108 29.979 29.762 0.181 0.000 1.403 87 H HN 0.456 nan 8.280 nan 0.000 0.533 88 A N -0.469 122.086 122.820 -0.442 0.000 1.975 88 A HA -0.045 4.274 4.320 -0.002 0.000 0.215 88 A C 1.341 178.541 177.584 -0.640 0.000 1.170 88 A CA 1.106 52.536 52.037 -1.013 0.000 0.656 88 A CB -0.142 18.252 19.000 -1.011 0.000 0.821 88 A HN 0.523 nan 8.150 nan 0.000 0.449 89 H N -2.241 116.697 119.070 -0.221 0.000 2.695 89 H HA 0.222 4.777 4.556 -0.002 0.000 0.267 89 H C 1.962 177.224 175.328 -0.109 0.000 0.973 89 H CA 0.766 56.727 56.048 -0.146 0.000 1.223 89 H CB 0.540 30.241 29.762 -0.102 0.000 1.442 89 H HN 0.354 nan 8.280 nan 0.000 0.478 90 K N 1.075 121.468 120.400 -0.011 0.000 2.161 90 K HA 0.083 4.402 4.320 -0.002 0.000 0.205 90 K C 1.682 178.245 176.600 -0.061 0.000 1.035 90 K CA 0.317 56.582 56.287 -0.037 0.000 0.970 90 K CB 0.316 32.784 32.500 -0.053 0.000 0.866 90 K HN 0.107 nan 8.250 nan 0.000 0.461 91 L N 0.680 121.846 121.223 -0.096 0.000 2.095 91 L HA 0.066 4.405 4.340 -0.002 0.000 0.204 91 L C 0.565 177.442 176.870 0.013 0.000 1.080 91 L CA 0.558 55.352 54.840 -0.077 0.000 0.759 91 L CB -0.282 41.682 42.059 -0.158 0.000 0.914 91 L HN 0.244 nan 8.230 nan 0.000 0.439 92 R N -0.050 120.447 120.500 -0.006 0.000 3.264 92 R HA -0.133 4.206 4.340 -0.002 0.000 0.251 92 R C -0.721 175.728 176.300 0.248 0.000 0.971 92 R CA -0.213 55.924 56.100 0.062 0.000 0.658 92 R CB -1.944 28.388 30.300 0.053 0.000 1.095 92 R HN 0.080 nan 8.270 nan 0.000 0.443 93 V N 1.029 121.079 119.914 0.226 0.000 2.555 93 V HA 0.011 4.130 4.120 -0.002 0.000 0.286 93 V C 1.169 177.415 176.094 0.254 0.000 1.044 93 V CA -0.198 62.066 62.300 -0.060 0.000 1.026 93 V CB 1.278 32.900 31.823 -0.335 0.000 0.981 93 V HN 0.236 nan 8.190 nan 0.000 0.480 94 D N 6.222 126.753 120.400 0.217 0.000 2.458 94 D HA 0.052 4.691 4.640 -0.002 0.000 0.243 94 D C -1.522 174.872 176.300 0.158 0.000 1.146 94 D CA -1.236 52.892 54.000 0.213 0.000 0.877 94 D CB 1.920 42.857 40.800 0.230 0.000 1.176 94 D HN 0.250 nan 8.370 nan 0.000 0.461 95 P HA -0.211 nan 4.420 nan 0.000 0.217 95 P C 1.583 178.969 177.300 0.145 0.000 1.151 95 P CA 1.349 64.439 63.100 -0.018 0.000 0.849 95 P CB -0.002 31.546 31.700 -0.253 0.000 0.787 96 V N -2.311 117.642 119.914 0.064 0.000 2.469 96 V HA -0.297 3.822 4.120 -0.002 0.000 0.251 96 V C 1.625 177.730 176.094 0.017 0.000 1.064 96 V CA 2.290 64.607 62.300 0.029 0.000 1.066 96 V CB -2.076 29.752 31.823 0.008 0.000 0.667 96 V HN 0.067 nan 8.190 nan 0.000 0.461 97 N N 0.456 119.164 118.700 0.013 0.000 2.364 97 N HA -0.057 4.681 4.740 -0.002 0.000 0.183 97 N C 1.461 176.850 175.510 -0.202 0.000 1.022 97 N CA 1.686 54.666 53.050 -0.117 0.000 0.883 97 N CB -0.452 37.931 38.487 -0.175 0.000 0.965 97 N HN 0.566 nan 8.380 nan 0.000 0.438 98 F N 1.288 121.164 119.950 -0.124 0.000 2.234 98 F HA -0.045 4.482 4.527 -0.001 0.000 0.299 98 F C 2.078 177.812 175.800 -0.110 0.000 1.087 98 F CA 0.947 58.872 58.000 -0.126 0.000 1.340 98 F CB -0.109 38.797 39.000 -0.156 0.000 1.031 98 F HN -0.056 nan 8.300 nan 0.000 0.500 99 K N 0.202 120.630 120.400 0.046 0.000 2.097 99 K HA -0.098 4.221 4.320 -0.002 0.000 0.205 99 K C 1.993 178.548 176.600 -0.076 0.000 1.050 99 K CA 1.073 57.350 56.287 -0.017 0.000 0.938 99 K CB -0.313 32.155 32.500 -0.053 0.000 0.718 99 K HN 0.293 nan 8.250 nan 0.000 0.442 100 L N 0.481 121.589 121.223 -0.191 0.000 2.027 100 L HA -0.171 4.168 4.340 -0.002 0.000 0.206 100 L C 2.407 179.217 176.870 -0.100 0.000 1.074 100 L CA 0.560 55.188 54.840 -0.353 0.000 0.745 100 L CB -0.484 41.214 42.059 -0.603 0.000 0.898 100 L HN 0.162 nan 8.230 nan 0.000 0.433 101 L N -0.453 120.716 121.223 -0.090 0.000 2.046 101 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 101 L C 2.591 179.469 176.870 0.013 0.000 1.077 101 L CA 1.732 56.540 54.840 -0.053 0.000 0.747 101 L CB -0.582 41.408 42.059 -0.115 0.000 0.896 101 L HN 0.068 nan 8.230 nan 0.000 0.432 102 S N -1.169 114.552 115.700 0.035 0.000 2.359 102 S HA -0.298 4.171 4.470 -0.002 0.000 0.224 102 S C 1.962 176.639 174.600 0.129 0.000 1.035 102 S CA 1.560 59.808 58.200 0.079 0.000 1.018 102 S CB -0.655 62.590 63.200 0.075 0.000 0.876 102 S HN 0.799 nan 8.310 nan 0.000 0.448 103 H N 0.444 119.546 119.070 0.054 0.000 2.353 103 H HA -0.058 4.497 4.556 -0.002 0.000 0.300 103 H C 2.046 177.437 175.328 0.104 0.000 1.090 103 H CA 1.768 57.874 56.048 0.097 0.000 1.327 103 H CB -0.739 29.077 29.762 0.090 0.000 1.383 103 H HN 0.376 nan 8.280 nan 0.000 0.508 104 C N 0.006 119.296 119.300 -0.016 0.000 2.432 104 C HA 0.018 4.477 4.460 -0.002 0.000 0.282 104 C C 2.879 177.822 174.990 -0.078 0.000 1.388 104 C CA 0.564 59.532 59.018 -0.083 0.000 1.777 104 C CB -1.088 26.675 27.740 0.039 0.000 1.882 104 C HN 0.557 nan 8.230 nan 0.000 0.520 105 L N -0.138 121.082 121.223 -0.005 0.000 2.131 105 L HA -0.069 4.270 4.340 -0.002 0.000 0.206 105 L C 2.466 179.360 176.870 0.041 0.000 1.087 105 L CA 1.160 56.033 54.840 0.056 0.000 0.767 105 L CB -0.383 41.761 42.059 0.141 0.000 0.917 105 L HN 0.345 nan 8.230 nan 0.000 0.441 106 L N -1.254 119.990 121.223 0.035 0.000 2.056 106 L HA -0.187 4.152 4.340 -0.002 0.000 0.207 106 L C 2.505 179.231 176.870 -0.241 0.000 1.078 106 L CA 0.796 55.654 54.840 0.031 0.000 0.749 106 L CB -0.492 41.676 42.059 0.180 0.000 0.901 106 L HN 0.030 nan 8.230 nan 0.000 0.433 107 V N -0.456 119.286 119.914 -0.287 0.000 2.332 107 V HA -0.319 3.800 4.120 -0.002 0.000 0.248 107 V C 2.562 178.459 176.094 -0.327 0.000 1.055 107 V CA 2.431 64.522 62.300 -0.348 0.000 1.038 107 V CB -0.772 30.853 31.823 -0.329 0.000 0.651 107 V HN 0.492 nan 8.190 nan 0.000 0.450 108 T N 0.312 114.726 114.554 -0.232 0.000 2.746 108 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 108 T C 1.842 176.381 174.700 -0.269 0.000 1.039 108 T CA 1.528 63.508 62.100 -0.201 0.000 1.142 108 T CB -0.259 68.538 68.868 -0.117 0.000 0.866 108 T HN 0.314 nan 8.240 nan 0.000 0.444 109 L N 0.633 121.702 121.223 -0.257 0.000 2.072 109 L HA 0.001 4.340 4.340 -0.002 0.000 0.205 109 L C 3.085 179.686 176.870 -0.450 0.000 1.079 109 L CA 1.020 55.710 54.840 -0.250 0.000 0.752 109 L CB -0.727 41.322 42.059 -0.016 0.000 0.906 109 L HN 0.227 nan 8.230 nan 0.000 0.436 110 A N 0.378 122.686 122.820 -0.853 0.000 1.908 110 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 110 A C 2.473 179.725 177.584 -0.553 0.000 1.181 110 A CA 1.889 53.243 52.037 -1.137 0.000 0.627 110 A CB -0.651 17.594 19.000 -1.259 0.000 0.818 110 A HN 0.408 nan 8.150 nan 0.000 0.445 111 A N -2.340 120.198 122.820 -0.470 0.000 2.066 111 A HA -0.074 4.245 4.320 -0.002 0.000 0.218 111 A C 1.912 179.191 177.584 -0.509 0.000 1.157 111 A CA 1.352 53.120 52.037 -0.447 0.000 0.670 111 A CB -0.545 18.169 19.000 -0.476 0.000 0.804 111 A HN 0.667 nan 8.150 nan 0.000 0.453 112 H N -2.523 116.330 119.070 -0.361 0.000 2.750 112 H HA 0.279 4.834 4.556 -0.002 0.000 0.263 112 H C -0.595 174.623 175.328 -0.183 0.000 0.964 112 H CA 0.290 56.140 56.048 -0.330 0.000 1.205 112 H CB 0.772 30.148 29.762 -0.642 0.000 1.454 112 H HN 0.258 nan 8.280 nan 0.000 0.503 113 L N 2.171 123.361 121.223 -0.056 0.000 2.637 113 L HA 0.272 4.611 4.340 -0.002 0.000 0.241 113 L C -1.716 175.174 176.870 0.034 0.000 1.398 113 L CA -1.638 53.215 54.840 0.020 0.000 0.895 113 L CB 1.518 43.622 42.059 0.075 0.000 1.183 113 L HN -0.115 nan 8.230 nan 0.000 0.497 114 P HA -0.222 nan 4.420 nan 0.000 0.215 114 P C 1.496 178.833 177.300 0.062 0.000 1.163 114 P CA 1.898 65.006 63.100 0.014 0.000 0.894 114 P CB 0.435 32.129 31.700 -0.010 0.000 0.791 115 A N 0.021 122.873 122.820 0.053 0.000 1.970 115 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 115 A C 1.977 179.603 177.584 0.069 0.000 1.170 115 A CA 1.229 53.298 52.037 0.053 0.000 0.645 115 A CB -0.749 18.273 19.000 0.037 0.000 0.816 115 A HN 0.220 nan 8.150 nan 0.000 0.447 116 E N -0.982 119.272 120.200 0.090 0.000 2.299 116 E HA -0.028 4.321 4.350 -0.002 0.000 0.193 116 E C 0.278 176.955 176.600 0.129 0.000 0.998 116 E CA 0.041 56.498 56.400 0.094 0.000 0.851 116 E CB -0.531 29.224 29.700 0.092 0.000 0.795 116 E HN 0.502 nan 8.360 nan 0.000 0.492 117 F N 4.429 124.384 119.950 0.008 0.000 2.651 117 F HA 0.063 4.589 4.527 -0.001 0.000 0.369 117 F C 0.446 176.259 175.800 0.021 0.000 1.187 117 F CA -0.306 57.697 58.000 0.005 0.000 1.335 117 F CB -0.496 38.477 39.000 -0.044 0.000 1.707 117 F HN -0.190 nan 8.300 nan 0.000 0.637 118 T N 0.278 114.785 114.554 -0.078 0.000 2.788 118 T HA 0.244 4.593 4.350 -0.002 0.000 0.287 118 T C -1.541 173.067 174.700 -0.154 0.000 1.007 118 T CA -1.569 60.492 62.100 -0.065 0.000 1.005 118 T CB 1.161 70.010 68.868 -0.032 0.000 1.012 118 T HN 0.056 nan 8.240 nan 0.000 0.530 119 P HA -0.099 nan 4.420 nan 0.000 0.214 119 P C 1.794 179.041 177.300 -0.087 0.000 1.163 119 P CA 1.813 64.883 63.100 -0.051 0.000 0.889 119 P CB -0.432 31.260 31.700 -0.014 0.000 0.790 120 A N -0.759 122.020 122.820 -0.068 0.000 1.917 120 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 120 A C 2.380 179.918 177.584 -0.076 0.000 1.182 120 A CA 2.112 54.112 52.037 -0.061 0.000 0.633 120 A CB -1.766 17.211 19.000 -0.039 0.000 0.819 120 A HN 0.070 nan 8.150 nan 0.000 0.448 121 V N -0.724 119.127 119.914 -0.105 0.000 2.453 121 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 121 V C 2.379 178.374 176.094 -0.164 0.000 1.048 121 V CA 2.076 64.309 62.300 -0.111 0.000 1.049 121 V CB -0.978 30.784 31.823 -0.102 0.000 0.672 121 V HN 0.853 nan 8.190 nan 0.000 0.457 122 H N 0.222 118.977 119.070 -0.525 0.000 2.352 122 H HA -0.196 4.359 4.556 -0.001 0.000 0.299 122 H C 2.256 177.473 175.328 -0.184 0.000 1.097 122 H CA 1.446 57.121 56.048 -0.623 0.000 1.311 122 H CB 0.160 29.458 29.762 -0.774 0.000 1.377 122 H HN 0.427 nan 8.280 nan 0.000 0.504 123 A N 0.345 123.083 122.820 -0.137 0.000 1.858 123 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 123 A C 2.649 180.218 177.584 -0.025 0.000 1.190 123 A CA 1.836 53.796 52.037 -0.128 0.000 0.617 123 A CB -0.967 17.968 19.000 -0.108 0.000 0.827 123 A HN 0.498 nan 8.150 nan 0.000 0.443 124 S N -0.051 115.646 115.700 -0.006 0.000 2.359 124 S HA -0.166 4.303 4.470 -0.002 0.000 0.223 124 S C 1.873 176.539 174.600 0.110 0.000 1.039 124 S CA 1.611 59.832 58.200 0.035 0.000 1.042 124 S CB -0.591 62.615 63.200 0.010 0.000 0.915 124 S HN 0.474 nan 8.310 nan 0.000 0.439 125 L N 1.070 122.373 121.223 0.134 0.000 2.043 125 L HA -0.224 4.115 4.340 -0.002 0.000 0.212 125 L C 2.439 179.474 176.870 0.275 0.000 1.075 125 L CA 1.690 56.682 54.840 0.254 0.000 0.752 125 L CB -0.623 41.613 42.059 0.295 0.000 0.891 125 L HN 0.301 nan 8.230 nan 0.000 0.432 126 D N -0.005 120.518 120.400 0.206 0.000 2.097 126 D HA -0.195 4.444 4.640 -0.002 0.000 0.195 126 D C 2.160 178.522 176.300 0.103 0.000 0.989 126 D CA 1.418 55.511 54.000 0.156 0.000 0.827 126 D CB 0.144 40.993 40.800 0.082 0.000 0.966 126 D HN 0.133 nan 8.370 nan 0.000 0.456 127 K N -0.814 119.639 120.400 0.088 0.000 2.026 127 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 127 K C 2.090 178.745 176.600 0.091 0.000 1.048 127 K CA 1.034 57.360 56.287 0.066 0.000 0.929 127 K CB -0.397 32.138 32.500 0.057 0.000 0.713 127 K HN 0.179 nan 8.250 nan 0.000 0.439 128 F N 2.023 121.975 119.950 0.003 0.000 2.069 128 F HA -0.210 4.315 4.527 -0.003 0.000 0.298 128 F C 1.739 177.530 175.800 -0.015 0.000 1.113 128 F CA 1.485 59.479 58.000 -0.011 0.000 1.214 128 F CB -0.365 38.630 39.000 -0.009 0.000 0.978 128 F HN -0.100 nan 8.300 nan 0.000 0.474 129 L N -0.151 120.986 121.223 -0.144 0.000 2.141 129 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 129 L C 2.756 179.514 176.870 -0.186 0.000 1.094 129 L CA 1.022 55.717 54.840 -0.243 0.000 0.763 129 L CB -1.143 40.910 42.059 -0.010 0.000 0.908 129 L HN 0.296 nan 8.230 nan 0.000 0.437 130 A N -0.740 122.021 122.820 -0.098 0.000 1.969 130 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 130 A C 2.498 180.000 177.584 -0.137 0.000 1.169 130 A CA 1.930 53.915 52.037 -0.088 0.000 0.635 130 A CB -0.422 18.551 19.000 -0.045 0.000 0.810 130 A HN 0.366 nan 8.150 nan 0.000 0.445 131 S N -0.524 115.079 115.700 -0.162 0.000 2.371 131 S HA -0.092 4.377 4.470 -0.002 0.000 0.224 131 S C 1.897 176.358 174.600 -0.231 0.000 1.029 131 S CA 1.260 59.361 58.200 -0.165 0.000 0.978 131 S CB -0.368 62.763 63.200 -0.114 0.000 0.833 131 S HN 0.340 nan 8.310 nan 0.000 0.466 132 V N 1.697 121.392 119.914 -0.363 0.000 2.261 132 V HA -0.171 3.948 4.120 -0.002 0.000 0.246 132 V C 2.469 178.417 176.094 -0.243 0.000 1.047 132 V CA 1.917 64.014 62.300 -0.338 0.000 1.015 132 V CB -0.992 30.548 31.823 -0.471 0.000 0.642 132 V HN 0.420 nan 8.190 nan 0.000 0.446 133 S N -0.281 115.289 115.700 -0.217 0.000 2.374 133 S HA -0.263 4.206 4.470 -0.002 0.000 0.227 133 S C 2.062 176.437 174.600 -0.375 0.000 1.037 133 S CA 2.187 60.240 58.200 -0.245 0.000 1.024 133 S CB -0.515 62.612 63.200 -0.122 0.000 0.861 133 S HN 0.711 nan 8.310 nan 0.000 0.456 134 T N 1.727 116.122 114.554 -0.264 0.000 2.746 134 T HA -0.059 4.290 4.350 -0.002 0.000 0.267 134 T C 1.898 176.470 174.700 -0.214 0.000 1.039 134 T CA 1.218 63.176 62.100 -0.236 0.000 1.142 134 T CB -0.375 68.396 68.868 -0.160 0.000 0.866 134 T HN 0.194 nan 8.240 nan 0.000 0.444 135 V N 1.503 121.307 119.914 -0.183 0.000 2.358 135 V HA -0.067 4.051 4.120 -0.002 0.000 0.246 135 V C 2.368 178.376 176.094 -0.143 0.000 1.047 135 V CA 1.378 63.596 62.300 -0.136 0.000 1.035 135 V CB -0.583 31.175 31.823 -0.108 0.000 0.658 135 V HN 0.468 nan 8.190 nan 0.000 0.452 136 L N -0.572 120.529 121.223 -0.204 0.000 2.456 136 L HA -0.091 4.248 4.340 -0.002 0.000 0.224 136 L C 2.060 178.816 176.870 -0.191 0.000 1.148 136 L CA 1.266 55.992 54.840 -0.189 0.000 0.825 136 L CB -0.478 41.436 42.059 -0.242 0.000 0.937 136 L HN 0.311 nan 8.230 nan 0.000 0.450 137 T N -1.959 112.414 114.554 -0.302 0.000 3.044 137 T HA 0.024 4.373 4.350 -0.002 0.000 0.260 137 T C 1.754 176.409 174.700 -0.074 0.000 1.019 137 T CA 0.645 62.560 62.100 -0.309 0.000 0.921 137 T CB 0.243 68.675 68.868 -0.726 0.000 1.053 137 T HN 0.414 nan 8.240 nan 0.000 0.533 138 S N 1.050 116.717 115.700 -0.056 0.000 2.481 138 S HA 0.088 4.557 4.470 -0.002 0.000 0.231 138 S C 1.317 175.933 174.600 0.028 0.000 0.996 138 S CA 0.490 58.672 58.200 -0.031 0.000 0.942 138 S CB -0.210 62.961 63.200 -0.049 0.000 0.768 138 S HN 0.367 nan 8.310 nan 0.000 0.520 139 K N -0.207 120.227 120.400 0.057 0.000 2.593 139 K HA 0.286 4.605 4.320 -0.002 0.000 0.208 139 K C -0.117 176.508 176.600 0.043 0.000 1.051 139 K CA -0.253 56.055 56.287 0.034 0.000 1.111 139 K CB 0.096 32.577 32.500 -0.031 0.000 0.849 139 K HN 0.238 nan 8.250 nan 0.000 0.479 140 Y N 1.910 122.173 120.300 -0.062 0.000 2.373 140 Y HA -0.116 4.432 4.550 -0.002 0.000 0.293 140 Y C 0.889 176.806 175.900 0.028 0.000 1.129 140 Y CA 0.790 58.873 58.100 -0.029 0.000 1.226 140 Y CB 0.263 38.698 38.460 -0.042 0.000 1.000 140 Y HN 0.154 nan 8.280 nan 0.000 0.549 141 R N 0.000 120.596 120.500 0.161 0.000 2.786 141 R HA 0.000 4.339 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 30.360 30.300 0.100 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535