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 3aaz_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPT LVKPTQTLTL TcTFSGFSLR TSRVGVSWIR QPPGKALEWL DATA SEQUENCE AHIYWDDDKR YNPSLKSRLT ISKDTSKNQV VLTMTNMDPV DTATYYcARR DATA SEQUENCE GFYGRKYEVN HFDYWGQGTT VTVSSASTKG PSVFPLAPSS KSTSGGTAAL DATA SEQUENCE GcLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS DATA SEQUENCE LGTQTYIcNV NHKPSNTKVD KKVEPKSCG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.949 176.000 -0.085 0.000 1.003 1 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 1 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 2 V N -0.314 119.448 119.914 -0.253 0.000 2.509 2 V HA 0.952 5.072 4.120 0.000 0.000 0.284 2 V C -0.626 175.310 176.094 -0.264 0.000 1.047 2 V CA 0.780 62.951 62.300 -0.214 0.000 0.952 2 V CB 0.961 32.623 31.823 -0.267 0.000 0.988 2 V HN 1.066 nan 8.190 nan 0.000 0.469 3 T N 4.975 119.503 114.554 -0.044 0.000 2.906 3 T HA 0.777 5.127 4.350 0.000 0.000 0.295 3 T C -0.633 174.048 174.700 -0.033 0.000 1.075 3 T CA -0.930 61.151 62.100 -0.032 0.000 1.005 3 T CB 1.702 70.560 68.868 -0.016 0.000 1.136 3 T HN 0.829 nan 8.240 nan 0.000 0.498 4 L N 0.351 121.521 121.223 -0.088 0.000 2.323 4 L HA 0.809 5.149 4.340 0.000 0.000 0.265 4 L C -0.520 176.242 176.870 -0.179 0.000 1.012 4 L CA -1.200 53.457 54.840 -0.304 0.000 0.820 4 L CB 2.180 43.988 42.059 -0.417 0.000 1.334 4 L HN 0.783 nan 8.230 nan 0.000 0.427 5 K N 1.576 121.845 120.400 -0.219 0.000 2.619 5 K HA 0.365 4.685 4.320 0.000 0.000 0.251 5 K C -1.283 175.283 176.600 -0.057 0.000 0.987 5 K CA -0.473 55.761 56.287 -0.089 0.000 0.844 5 K CB 2.078 34.545 32.500 -0.056 0.000 1.237 5 K HN 0.613 nan 8.250 nan 0.000 0.447 6 E N 1.041 121.248 120.200 0.010 0.000 2.345 6 E HA 0.441 4.791 4.350 0.000 0.000 0.259 6 E C -0.693 175.957 176.600 0.084 0.000 1.117 6 E CA -0.059 56.411 56.400 0.117 0.000 0.913 6 E CB 1.371 31.198 29.700 0.212 0.000 1.057 6 E HN 0.647 nan 8.360 nan 0.000 0.432 7 S N -0.903 114.858 115.700 0.102 0.000 2.611 7 S HA 0.805 5.276 4.470 0.000 0.000 0.270 7 S C -0.320 174.288 174.600 0.013 0.000 1.131 7 S CA -0.534 57.686 58.200 0.034 0.000 0.826 7 S CB 1.347 64.559 63.200 0.019 0.000 1.095 7 S HN 1.052 nan 8.310 nan 0.000 0.461 8 G N 0.252 109.035 108.800 -0.029 0.000 2.368 8 G HA2 0.454 4.414 3.960 0.000 0.000 0.302 8 G HA3 0.454 4.414 3.960 0.000 0.000 0.302 8 G C -3.534 171.318 174.900 -0.080 0.000 1.329 8 G CA -0.670 44.392 45.100 -0.064 0.000 0.935 8 G HN 0.780 nan 8.290 nan 0.000 0.590 9 P HA 0.296 nan 4.420 nan 0.000 0.264 9 P C 0.689 177.925 177.300 -0.106 0.000 1.193 9 P CA 0.248 63.295 63.100 -0.090 0.000 0.763 9 P CB 1.109 32.757 31.700 -0.087 0.000 0.810 10 T N 1.974 116.471 114.554 -0.094 0.000 3.067 10 T HA 0.101 4.451 4.350 0.000 0.000 0.261 10 T C 0.225 174.871 174.700 -0.090 0.000 1.110 10 T CA 0.468 62.508 62.100 -0.101 0.000 1.113 10 T CB -0.275 68.523 68.868 -0.115 0.000 0.917 10 T HN 0.159 nan 8.240 nan 0.000 0.499 11 L N 1.174 122.359 121.223 -0.064 0.000 2.470 11 L HA 0.758 5.099 4.340 0.000 0.000 0.268 11 L C -1.452 175.409 176.870 -0.016 0.000 0.964 11 L CA -0.804 54.023 54.840 -0.023 0.000 0.839 11 L CB 2.079 44.152 42.059 0.023 0.000 1.276 11 L HN -0.148 nan 8.230 nan 0.000 0.403 12 V N 5.151 125.059 119.914 -0.009 0.000 2.760 12 V HA 0.558 4.678 4.120 0.000 0.000 0.309 12 V C -0.597 175.504 176.094 0.011 0.000 1.077 12 V CA -0.707 61.581 62.300 -0.019 0.000 0.910 12 V CB 2.217 34.003 31.823 -0.061 0.000 1.008 12 V HN 0.824 nan 8.190 nan 0.000 0.424 13 K N 6.204 126.611 120.400 0.011 0.000 2.295 13 K HA 0.364 4.684 4.320 0.000 0.000 0.270 13 K C -2.528 174.077 176.600 0.009 0.000 1.011 13 K CA -1.391 54.907 56.287 0.020 0.000 0.953 13 K CB 0.531 33.039 32.500 0.014 0.000 0.956 13 K HN 0.485 nan 8.250 nan 0.000 0.477 14 P HA -0.077 nan 4.420 nan 0.000 0.265 14 P C 0.036 177.335 177.300 -0.001 0.000 1.187 14 P CA 0.561 63.667 63.100 0.009 0.000 0.766 14 P CB 0.608 32.316 31.700 0.014 0.000 0.820 15 T N -0.935 113.615 114.554 -0.007 0.000 7.113 15 T HA -0.171 4.179 4.350 0.000 0.000 0.290 15 T C 0.448 175.136 174.700 -0.020 0.000 2.138 15 T CA 1.177 63.270 62.100 -0.012 0.000 3.555 15 T CB -1.246 67.617 68.868 -0.009 0.000 1.347 15 T HN 0.592 nan 8.240 nan 0.000 0.958 16 Q N 0.585 120.371 119.800 -0.023 0.000 2.237 16 Q HA 0.526 4.866 4.340 0.000 0.000 0.219 16 Q C -0.000 175.971 176.000 -0.047 0.000 0.999 16 Q CA -0.181 55.603 55.803 -0.031 0.000 0.959 16 Q CB 0.762 29.484 28.738 -0.027 0.000 1.173 16 Q HN 0.252 nan 8.270 nan 0.000 0.527 17 T N 1.311 115.831 114.554 -0.056 0.000 2.829 17 T HA 0.411 4.761 4.350 0.000 0.000 0.282 17 T C -0.912 173.728 174.700 -0.100 0.000 0.990 17 T CA -0.553 61.501 62.100 -0.076 0.000 1.028 17 T CB 0.618 69.446 68.868 -0.067 0.000 0.951 17 T HN 0.228 nan 8.240 nan 0.000 0.460 18 L N 3.545 124.685 121.223 -0.139 0.000 2.295 18 L HA 0.679 5.019 4.340 0.000 0.000 0.285 18 L C 0.094 176.839 176.870 -0.209 0.000 1.035 18 L CA -0.051 54.674 54.840 -0.193 0.000 0.806 18 L CB 1.598 43.491 42.059 -0.277 0.000 1.214 18 L HN 0.689 nan 8.230 nan 0.000 0.426 19 T N 5.470 119.907 114.554 -0.195 0.000 2.809 19 T HA 0.639 4.989 4.350 0.000 0.000 0.284 19 T C -1.084 173.482 174.700 -0.224 0.000 0.992 19 T CA -0.591 61.392 62.100 -0.196 0.000 0.957 19 T CB 0.544 69.341 68.868 -0.117 0.000 0.942 19 T HN 0.369 nan 8.240 nan 0.000 0.439 20 L N 3.931 124.959 121.223 -0.324 0.000 2.334 20 L HA 0.732 5.072 4.340 0.000 0.000 0.273 20 L C 0.542 177.367 176.870 -0.074 0.000 1.013 20 L CA -0.342 54.311 54.840 -0.312 0.000 0.816 20 L CB 2.010 43.627 42.059 -0.735 0.000 1.278 20 L HN 0.832 nan 8.230 nan 0.000 0.431 21 T N 0.839 115.482 114.554 0.148 0.000 2.893 21 T HA 0.446 4.796 4.350 0.000 0.000 0.291 21 T C -1.161 173.767 174.700 0.381 0.000 1.028 21 T CA -0.368 61.899 62.100 0.278 0.000 0.995 21 T CB 1.784 70.733 68.868 0.134 0.000 1.051 21 T HN 0.655 nan 8.240 nan 0.000 0.470 22 c N 3.413 122.202 118.600 0.316 0.000 2.383 22 c HA 0.684 5.254 4.570 0.000 0.000 0.330 22 c C 0.053 174.132 174.090 -0.020 0.000 1.168 22 c CA -0.284 56.064 56.329 0.032 0.000 1.374 22 c CB -0.701 41.679 42.510 -0.217 0.000 2.014 22 c HN 0.932 nan 8.230 nan 0.000 0.439 23 T N 6.081 120.578 114.554 -0.095 0.000 2.837 23 T HA 0.579 4.929 4.350 0.000 0.000 0.285 23 T C -0.725 173.866 174.700 -0.182 0.000 0.984 23 T CA 0.088 62.174 62.100 -0.024 0.000 1.049 23 T CB 0.569 69.431 68.868 -0.009 0.000 0.947 23 T HN 0.488 nan 8.240 nan 0.000 0.472 24 F N 1.488 121.374 119.950 -0.107 0.000 2.450 24 F HA 0.592 5.119 4.527 -0.000 0.000 0.332 24 F C 0.769 176.450 175.800 -0.198 0.000 1.093 24 F CA -0.769 57.136 58.000 -0.158 0.000 1.003 24 F CB 1.721 40.476 39.000 -0.408 0.000 1.151 24 F HN 0.459 nan 8.300 nan 0.000 0.474 25 S N -0.044 115.678 115.700 0.035 0.000 2.568 25 S HA 0.704 5.174 4.470 0.000 0.000 0.293 25 S C 0.469 175.118 174.600 0.081 0.000 1.089 25 S CA -0.375 57.827 58.200 0.003 0.000 0.945 25 S CB 1.694 64.896 63.200 0.003 0.000 1.077 25 S HN 1.181 nan 8.310 nan 0.000 0.485 26 G N 0.417 109.253 108.800 0.061 0.000 2.213 26 G HA2 -0.159 3.801 3.960 0.000 0.000 0.236 26 G HA3 -0.159 3.801 3.960 0.000 0.000 0.236 26 G C -0.230 174.814 174.900 0.240 0.000 0.991 26 G CA 0.379 45.556 45.100 0.128 0.000 0.629 26 G HN 1.494 nan 8.290 nan 0.000 0.517 27 F N -0.722 119.233 119.950 0.008 0.000 2.678 27 F HA 0.815 5.342 4.527 0.000 0.000 0.308 27 F C -0.548 175.248 175.800 -0.007 0.000 1.118 27 F CA -1.195 56.801 58.000 -0.007 0.000 0.959 27 F CB 1.172 40.160 39.000 -0.019 0.000 1.305 27 F HN 0.142 nan 8.300 nan 0.000 0.443 28 S N 3.123 118.785 115.700 -0.064 0.000 2.439 28 S HA 0.619 5.089 4.470 0.000 0.000 0.282 28 S C -0.295 174.249 174.600 -0.093 0.000 1.170 28 S CA -0.568 57.535 58.200 -0.161 0.000 1.054 28 S CB -0.137 63.029 63.200 -0.057 0.000 0.956 28 S HN 0.622 nan 8.310 nan 0.000 0.490 29 L N 4.977 126.028 121.223 -0.287 0.000 2.464 29 L HA 0.450 4.790 4.340 0.000 0.000 0.264 29 L C 1.711 178.537 176.870 -0.073 0.000 1.199 29 L CA -0.123 54.642 54.840 -0.125 0.000 0.818 29 L CB 0.228 42.136 42.059 -0.253 0.000 1.102 29 L HN 0.860 nan 8.230 nan 0.000 0.473 30 R N -0.584 119.913 120.500 -0.005 0.000 2.998 30 R HA -0.163 4.177 4.340 0.000 0.000 0.389 30 R C 0.828 177.142 176.300 0.022 0.000 0.394 30 R CA 1.418 57.527 56.100 0.014 0.000 1.436 30 R CB -1.125 29.169 30.300 -0.009 0.000 1.864 30 R HN 0.842 nan 8.270 nan 0.000 0.282 31 T N -0.877 113.687 114.554 0.018 0.000 2.986 31 T HA 0.154 4.504 4.350 0.000 0.000 0.264 31 T C 0.127 174.819 174.700 -0.012 0.000 0.964 31 T CA 0.604 62.704 62.100 -0.000 0.000 0.895 31 T CB 0.859 69.728 68.868 0.002 0.000 1.163 31 T HN 0.271 nan 8.240 nan 0.000 0.517 32 S N 0.911 116.632 115.700 0.036 0.000 2.654 32 S HA 0.395 4.865 4.470 0.000 0.000 0.283 32 S C 0.800 175.388 174.600 -0.020 0.000 1.180 32 S CA -0.744 57.487 58.200 0.050 0.000 1.021 32 S CB 0.822 64.137 63.200 0.192 0.000 1.018 32 S HN 0.012 nan 8.310 nan 0.000 0.532 33 R N 1.480 121.947 120.500 -0.055 0.000 2.334 33 R HA 0.163 4.503 4.340 0.000 0.000 0.216 33 R C 0.526 177.007 176.300 0.302 0.000 0.905 33 R CA 0.105 56.121 56.100 -0.139 0.000 1.064 33 R CB -1.088 28.853 30.300 -0.599 0.000 1.046 33 R HN 0.613 nan 8.270 nan 0.000 0.508 34 V N -1.149 118.909 119.914 0.241 0.000 2.924 34 V HA 0.594 4.714 4.120 0.000 0.000 0.305 34 V C 0.674 176.865 176.094 0.161 0.000 1.073 34 V CA -0.600 61.810 62.300 0.182 0.000 1.098 34 V CB 1.052 32.852 31.823 -0.037 0.000 1.000 34 V HN 0.138 nan 8.190 nan 0.000 0.484 35 G N 2.252 111.096 108.800 0.073 0.000 2.522 35 G HA2 0.614 4.574 3.960 0.000 0.000 0.304 35 G HA3 0.614 4.574 3.960 0.000 0.000 0.304 35 G C -0.993 173.740 174.900 -0.279 0.000 1.210 35 G CA -0.704 44.322 45.100 -0.123 0.000 0.960 35 G HN 1.239 nan 8.290 nan 0.000 0.497 36 V N 0.001 119.578 119.914 -0.562 0.000 2.655 36 V HA 0.462 4.582 4.120 0.000 0.000 0.301 36 V C -0.202 175.731 176.094 -0.267 0.000 1.082 36 V CA -0.707 61.452 62.300 -0.234 0.000 0.899 36 V CB 1.700 33.485 31.823 -0.064 0.000 1.014 36 V HN 0.775 nan 8.190 nan 0.000 0.429 37 S N 2.831 118.581 115.700 0.084 0.000 2.638 37 S HA 0.686 5.156 4.470 0.000 0.000 0.298 37 S C -1.292 173.254 174.600 -0.091 0.000 1.111 37 S CA -0.462 57.864 58.200 0.211 0.000 1.027 37 S CB 1.379 64.952 63.200 0.622 0.000 1.064 37 S HN 0.609 nan 8.310 nan 0.000 0.525 38 W N 1.867 123.123 121.300 -0.074 0.000 2.529 38 W HA 0.667 5.327 4.660 -0.000 0.000 0.321 38 W C -0.720 175.709 176.519 -0.149 0.000 1.047 38 W CA -0.406 56.892 57.345 -0.077 0.000 1.216 38 W CB 0.841 30.278 29.460 -0.038 0.000 1.357 38 W HN 0.365 nan 8.180 nan 0.000 0.489 39 I N 3.788 124.471 120.570 0.188 0.000 2.608 39 I HA 0.536 4.706 4.170 0.000 0.000 0.295 39 I C -0.166 176.054 176.117 0.173 0.000 1.049 39 I CA -1.268 60.109 61.300 0.129 0.000 1.063 39 I CB 1.924 39.953 38.000 0.049 0.000 1.248 39 I HN 0.389 nan 8.210 nan 0.000 0.424 40 R N 3.884 124.386 120.500 0.003 0.000 2.854 40 R HA 0.736 5.076 4.340 0.000 0.000 0.271 40 R C -1.198 175.090 176.300 -0.020 0.000 0.996 40 R CA -0.936 55.037 56.100 -0.212 0.000 0.961 40 R CB 1.895 31.656 30.300 -0.898 0.000 1.182 40 R HN 0.609 nan 8.270 nan 0.000 0.479 41 Q N 1.922 121.714 119.800 -0.013 0.000 2.337 41 Q HA 0.401 4.741 4.340 0.000 0.000 0.260 41 Q C -2.554 173.458 176.000 0.020 0.000 0.982 41 Q CA -2.323 53.523 55.803 0.072 0.000 0.734 41 Q CB 2.438 31.307 28.738 0.219 0.000 1.272 41 Q HN 0.472 nan 8.270 nan 0.000 0.461 42 P HA 0.130 nan 4.420 nan 0.000 0.272 42 P C -2.623 174.707 177.300 0.051 0.000 1.230 42 P CA -1.220 61.898 63.100 0.031 0.000 0.788 42 P CB -0.056 31.665 31.700 0.034 0.000 0.949 43 P HA -0.046 nan 4.420 nan 0.000 0.262 43 P C 0.726 178.061 177.300 0.058 0.000 1.199 43 P CA 1.041 64.177 63.100 0.061 0.000 0.763 43 P CB -0.207 31.534 31.700 0.068 0.000 0.790 44 G N 2.387 111.221 108.800 0.057 0.000 2.179 44 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 44 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 44 G C 0.099 175.026 174.900 0.045 0.000 1.010 44 G CA 0.116 45.246 45.100 0.050 0.000 0.736 44 G HN 0.594 nan 8.290 nan 0.000 0.513 45 K N -0.414 120.014 120.400 0.047 0.000 2.306 45 K HA 0.825 5.145 4.320 0.000 0.000 0.236 45 K C 0.629 177.257 176.600 0.045 0.000 1.013 45 K CA -0.222 56.090 56.287 0.043 0.000 0.857 45 K CB 1.560 34.086 32.500 0.042 0.000 1.214 45 K HN 0.575 nan 8.250 nan 0.000 0.449 46 A N 0.970 123.815 122.820 0.042 0.000 2.386 46 A HA 0.289 4.609 4.320 0.000 0.000 0.246 46 A C 0.097 177.719 177.584 0.063 0.000 1.089 46 A CA -0.251 51.812 52.037 0.044 0.000 0.790 46 A CB -0.186 18.837 19.000 0.038 0.000 1.042 46 A HN 0.552 nan 8.150 nan 0.000 0.497 47 L N 0.554 121.822 121.223 0.074 0.000 2.397 47 L HA 0.358 4.698 4.340 0.000 0.000 0.271 47 L C 0.664 177.603 176.870 0.116 0.000 1.148 47 L CA 0.170 55.080 54.840 0.117 0.000 0.825 47 L CB 0.597 42.744 42.059 0.148 0.000 1.117 47 L HN 0.830 nan 8.230 nan 0.000 0.456 48 E N 2.178 122.448 120.200 0.117 0.000 2.224 48 E HA 0.152 4.502 4.350 0.000 0.000 0.265 48 E C -1.591 175.110 176.600 0.169 0.000 0.878 48 E CA -0.826 55.650 56.400 0.127 0.000 0.759 48 E CB 1.271 31.014 29.700 0.071 0.000 1.164 48 E HN 0.492 nan 8.360 nan 0.000 0.414 49 W N 6.349 127.667 121.300 0.030 0.000 2.238 49 W HA 0.230 4.890 4.660 0.001 0.000 0.321 49 W C -0.439 176.126 176.519 0.077 0.000 1.293 49 W CA -0.166 57.196 57.345 0.030 0.000 1.204 49 W CB 0.626 30.087 29.460 0.001 0.000 1.167 49 W HN 0.653 nan 8.180 nan 0.000 0.553 50 L N 4.384 125.167 121.223 -0.733 0.000 2.433 50 L HA 0.527 4.867 4.340 0.000 0.000 0.200 50 L C 0.739 176.990 176.870 -1.032 0.000 1.059 50 L CA 0.314 54.798 54.840 -0.594 0.000 0.835 50 L CB -0.451 41.490 42.059 -0.198 0.000 1.076 50 L HN 0.535 nan 8.230 nan 0.000 0.481 51 A N -1.343 120.646 122.820 -1.386 0.000 2.590 51 A HA 0.576 4.896 4.320 0.000 0.000 0.296 51 A C -1.963 175.467 177.584 -0.256 0.000 1.050 51 A CA -0.423 51.154 52.037 -0.766 0.000 0.697 51 A CB 0.867 19.747 19.000 -0.200 0.000 1.277 51 A HN 0.235 nan 8.150 nan 0.000 0.411 52 H N 0.128 119.191 119.070 -0.012 0.000 2.821 52 H HA 0.831 5.388 4.556 0.001 0.000 0.373 52 H C -1.395 173.836 175.328 -0.162 0.000 1.165 52 H CA -0.539 55.558 56.048 0.082 0.000 1.154 52 H CB 1.511 31.384 29.762 0.184 0.000 1.765 52 H HN 0.824 nan 8.280 nan 0.000 0.549 53 I N 4.751 124.945 120.570 -0.626 0.000 2.533 53 I HA 0.306 4.476 4.170 0.000 0.000 0.290 53 I C -1.338 174.497 176.117 -0.470 0.000 1.056 53 I CA -0.607 60.477 61.300 -0.361 0.000 1.057 53 I CB 0.736 38.641 38.000 -0.158 0.000 1.240 53 I HN 0.595 nan 8.210 nan 0.000 0.423 54 Y N 5.800 126.061 120.300 -0.066 0.000 2.408 54 Y HA 0.178 4.728 4.550 -0.000 0.000 0.324 54 Y C 1.170 177.028 175.900 -0.071 0.000 1.302 54 Y CA -0.243 57.858 58.100 0.001 0.000 1.384 54 Y CB 0.255 38.716 38.460 0.001 0.000 1.367 54 Y HN 0.628 nan 8.280 nan 0.000 0.525 55 W N 0.776 122.190 121.300 0.190 0.000 2.387 55 W HA -0.138 4.522 4.660 -0.000 0.000 0.272 55 W C 0.029 176.582 176.519 0.056 0.000 1.224 55 W CA 1.439 58.830 57.345 0.077 0.000 1.210 55 W CB -0.545 28.949 29.460 0.056 0.000 1.125 55 W HN 0.685 nan 8.180 nan 0.000 0.572 56 D N -0.600 119.204 120.400 -0.992 0.000 2.342 56 D HA -0.006 4.634 4.640 0.000 0.000 0.221 56 D C 0.326 176.378 176.300 -0.414 0.000 1.101 56 D CA 0.449 53.806 54.000 -1.071 0.000 0.837 56 D CB -0.668 39.129 40.800 -1.670 0.000 0.938 56 D HN -0.057 nan 8.370 nan 0.000 0.508 57 D N -0.646 119.631 120.400 -0.204 0.000 2.911 57 D HA -0.171 4.469 4.640 0.000 0.000 0.199 57 D C -0.509 175.766 176.300 -0.042 0.000 1.041 57 D CA 0.863 54.815 54.000 -0.080 0.000 1.013 57 D CB -1.156 39.608 40.800 -0.060 0.000 1.093 57 D HN 0.382 nan 8.370 nan 0.000 0.431 58 D N 0.614 120.976 120.400 -0.064 0.000 2.400 58 D HA 0.295 4.935 4.640 0.000 0.000 0.238 58 D C 0.122 176.548 176.300 0.210 0.000 1.157 58 D CA 0.723 54.740 54.000 0.028 0.000 0.889 58 D CB 0.513 41.251 40.800 -0.103 0.000 1.199 58 D HN 0.144 nan 8.370 nan 0.000 0.436 59 K N 2.260 122.763 120.400 0.172 0.000 2.498 59 K HA 0.541 4.861 4.320 0.000 0.000 0.254 59 K C -0.476 176.144 176.600 0.035 0.000 0.933 59 K CA -0.975 55.334 56.287 0.036 0.000 0.806 59 K CB 2.249 34.687 32.500 -0.103 0.000 1.301 59 K HN 0.174 nan 8.250 nan 0.000 0.432 60 R N 1.268 121.730 120.500 -0.062 0.000 2.854 60 R HA 0.553 4.893 4.340 0.000 0.000 0.271 60 R C -1.292 174.929 176.300 -0.131 0.000 0.994 60 R CA -0.918 55.251 56.100 0.115 0.000 0.945 60 R CB 1.257 31.812 30.300 0.426 0.000 1.194 60 R HN 0.591 nan 8.270 nan 0.000 0.476 61 Y N -0.564 119.937 120.300 0.336 0.000 2.513 61 Y HA 0.215 4.765 4.550 0.000 0.000 0.340 61 Y C 0.290 176.299 175.900 0.181 0.000 1.055 61 Y CA -1.032 57.112 58.100 0.075 0.000 1.020 61 Y CB 1.538 40.025 38.460 0.046 0.000 1.301 61 Y HN 0.447 nan 8.280 nan 0.000 0.453 62 N N 4.332 123.109 118.700 0.127 0.000 2.417 62 N HA 0.017 4.757 4.740 0.000 0.000 0.272 62 N C -1.941 173.696 175.510 0.212 0.000 1.304 62 N CA -1.035 52.172 53.050 0.260 0.000 0.906 62 N CB 0.985 39.534 38.487 0.104 0.000 1.135 62 N HN 0.347 nan 8.380 nan 0.000 0.483 63 P HA -0.171 nan 4.420 nan 0.000 0.217 63 P C 0.942 178.300 177.300 0.097 0.000 1.151 63 P CA 1.599 64.791 63.100 0.154 0.000 0.849 63 P CB 0.101 31.886 31.700 0.141 0.000 0.787 64 S N -2.793 112.962 115.700 0.092 0.000 2.593 64 S HA 0.133 4.603 4.470 0.000 0.000 0.217 64 S C 1.357 175.980 174.600 0.039 0.000 0.966 64 S CA 0.227 58.463 58.200 0.060 0.000 0.914 64 S CB -0.816 62.421 63.200 0.061 0.000 0.776 64 S HN 0.086 nan 8.310 nan 0.000 0.523 65 L N -0.407 120.837 121.223 0.035 0.000 2.902 65 L HA 0.395 4.735 4.340 0.000 0.000 0.254 65 L C 2.051 178.893 176.870 -0.046 0.000 1.115 65 L CA -0.102 54.738 54.840 0.001 0.000 0.947 65 L CB -0.139 41.924 42.059 0.006 0.000 1.369 65 L HN 0.129 nan 8.230 nan 0.000 0.538 66 K N 1.172 121.546 120.400 -0.043 0.000 2.159 66 K HA -0.366 3.954 4.320 0.000 0.000 0.217 66 K C 2.078 178.534 176.600 -0.241 0.000 1.048 66 K CA 2.536 58.722 56.287 -0.169 0.000 0.941 66 K CB -0.214 32.251 32.500 -0.058 0.000 0.738 66 K HN 0.418 nan 8.250 nan 0.000 0.469 67 S N -0.555 115.067 115.700 -0.129 0.000 2.515 67 S HA -0.053 4.417 4.470 0.000 0.000 0.231 67 S C 1.546 176.069 174.600 -0.128 0.000 0.987 67 S CA 0.729 58.857 58.200 -0.120 0.000 0.936 67 S CB -0.020 63.140 63.200 -0.066 0.000 0.766 67 S HN 0.366 nan 8.310 nan 0.000 0.528 68 R N -0.242 120.181 120.500 -0.128 0.000 2.335 68 R HA 0.454 4.794 4.340 0.000 0.000 0.210 68 R C -0.274 175.942 176.300 -0.140 0.000 0.892 68 R CA -0.048 55.986 56.100 -0.109 0.000 1.048 68 R CB 0.210 30.468 30.300 -0.070 0.000 1.067 68 R HN 0.347 nan 8.270 nan 0.000 0.524 69 L N 0.916 122.009 121.223 -0.216 0.000 2.309 69 L HA 0.396 4.736 4.340 0.000 0.000 0.282 69 L C -0.358 176.355 176.870 -0.260 0.000 1.036 69 L CA -0.364 54.358 54.840 -0.197 0.000 0.806 69 L CB 2.087 44.083 42.059 -0.106 0.000 1.220 69 L HN -0.082 nan 8.230 nan 0.000 0.429 70 T N 3.712 118.233 114.554 -0.055 0.000 2.848 70 T HA 0.524 4.874 4.350 0.000 0.000 0.285 70 T C -0.649 174.166 174.700 0.193 0.000 0.995 70 T CA -0.339 61.807 62.100 0.077 0.000 0.970 70 T CB 2.056 70.932 68.868 0.014 0.000 0.976 70 T HN 0.378 nan 8.240 nan 0.000 0.441 71 I N 3.026 123.800 120.570 0.341 0.000 2.493 71 I HA 0.749 4.919 4.170 0.000 0.000 0.298 71 I C -0.123 176.086 176.117 0.153 0.000 0.998 71 I CA -0.038 61.383 61.300 0.202 0.000 1.137 71 I CB 1.192 39.280 38.000 0.147 0.000 1.310 71 I HN 0.834 nan 8.210 nan 0.000 0.445 72 S N 5.832 121.611 115.700 0.133 0.000 2.705 72 S HA 0.636 5.106 4.470 0.000 0.000 0.280 72 S C -1.162 173.496 174.600 0.098 0.000 1.174 72 S CA -0.894 57.365 58.200 0.097 0.000 0.823 72 S CB 1.842 65.088 63.200 0.077 0.000 1.162 72 S HN 0.722 nan 8.310 nan 0.000 0.487 73 K N 0.150 120.591 120.400 0.068 0.000 2.513 73 K HA 0.452 4.772 4.320 0.000 0.000 0.251 73 K C -2.377 174.251 176.600 0.046 0.000 0.939 73 K CA -0.311 56.011 56.287 0.059 0.000 0.793 73 K CB 1.802 34.322 32.500 0.033 0.000 1.241 73 K HN 0.659 nan 8.250 nan 0.000 0.431 74 D N 3.234 123.662 120.400 0.048 0.000 2.432 74 D HA 0.073 4.713 4.640 0.000 0.000 0.265 74 D C 0.676 176.986 176.300 0.018 0.000 1.160 74 D CA -0.374 53.646 54.000 0.033 0.000 0.911 74 D CB 1.319 42.142 40.800 0.039 0.000 1.052 74 D HN 0.641 nan 8.370 nan 0.000 0.508 75 T N -0.515 114.043 114.554 0.005 0.000 3.098 75 T HA -0.140 4.210 4.350 0.000 0.000 0.266 75 T C 1.720 176.411 174.700 -0.015 0.000 1.145 75 T CA 1.182 63.272 62.100 -0.015 0.000 1.092 75 T CB -0.156 68.704 68.868 -0.013 0.000 0.908 75 T HN 0.205 nan 8.240 nan 0.000 0.526 76 S N 1.645 117.343 115.700 -0.003 0.000 2.406 76 S HA 0.033 4.503 4.470 0.000 0.000 0.228 76 S C 1.798 176.395 174.600 -0.005 0.000 1.020 76 S CA 0.150 58.348 58.200 -0.004 0.000 0.965 76 S CB -0.228 62.973 63.200 0.002 0.000 0.798 76 S HN 0.489 nan 8.310 nan 0.000 0.488 77 K N 0.890 121.291 120.400 0.003 0.000 2.358 77 K HA 0.242 4.562 4.320 0.000 0.000 0.200 77 K C 0.080 176.686 176.600 0.010 0.000 1.030 77 K CA 0.019 56.311 56.287 0.008 0.000 1.097 77 K CB -0.189 32.323 32.500 0.020 0.000 0.862 77 K HN 0.344 nan 8.250 nan 0.000 0.534 78 N N 2.545 121.240 118.700 -0.008 0.000 2.740 78 N HA -0.179 4.561 4.740 0.000 0.000 0.248 78 N C -1.175 174.383 175.510 0.079 0.000 1.062 78 N CA 0.797 53.828 53.050 -0.032 0.000 0.704 78 N CB -0.937 37.502 38.487 -0.081 0.000 0.968 78 N HN 0.410 nan 8.380 nan 0.000 0.547 79 Q N -1.096 118.766 119.800 0.103 0.000 2.399 79 Q HA 0.708 5.048 4.340 0.000 0.000 0.276 79 Q C -0.665 175.462 176.000 0.211 0.000 1.098 79 Q CA -1.004 54.923 55.803 0.208 0.000 0.827 79 Q CB 2.369 31.195 28.738 0.147 0.000 1.386 79 Q HN 0.025 nan 8.270 nan 0.000 0.443 80 V N 1.695 121.808 119.914 0.331 0.000 2.495 80 V HA 0.441 4.561 4.120 0.000 0.000 0.298 80 V C -0.562 175.774 176.094 0.404 0.000 1.031 80 V CA -0.629 61.856 62.300 0.307 0.000 0.871 80 V CB 1.907 33.911 31.823 0.302 0.000 0.988 80 V HN 0.517 nan 8.190 nan 0.000 0.432 81 V N 5.732 125.837 119.914 0.317 0.000 2.581 81 V HA 0.575 4.695 4.120 0.000 0.000 0.303 81 V C -0.527 175.669 176.094 0.171 0.000 1.041 81 V CA -0.731 61.710 62.300 0.235 0.000 0.907 81 V CB 1.883 33.770 31.823 0.106 0.000 0.994 81 V HN 0.685 nan 8.190 nan 0.000 0.442 82 L N 3.597 124.742 121.223 -0.131 0.000 2.349 82 L HA 0.725 5.065 4.340 0.000 0.000 0.278 82 L C -0.154 176.531 176.870 -0.307 0.000 0.996 82 L CA 0.421 55.035 54.840 -0.375 0.000 0.825 82 L CB 2.100 43.439 42.059 -1.200 0.000 1.243 82 L HN 0.733 nan 8.230 nan 0.000 0.412 83 T N 6.034 120.482 114.554 -0.175 0.000 2.824 83 T HA 0.575 4.925 4.350 0.000 0.000 0.280 83 T C -0.602 174.004 174.700 -0.157 0.000 0.995 83 T CA -0.276 61.730 62.100 -0.156 0.000 1.009 83 T CB 1.243 70.057 68.868 -0.090 0.000 0.955 83 T HN 0.652 nan 8.240 nan 0.000 0.452 84 M N 3.699 123.198 119.600 -0.167 0.000 2.151 84 M HA 0.371 4.851 4.480 0.000 0.000 0.290 84 M C -0.008 176.226 176.300 -0.110 0.000 0.965 84 M CA -0.561 54.659 55.300 -0.134 0.000 0.930 84 M CB 1.508 34.021 32.600 -0.145 0.000 1.560 84 M HN 0.824 nan 8.290 nan 0.000 0.438 85 T N 0.671 115.173 114.554 -0.087 0.000 2.862 85 T HA 0.474 4.824 4.350 0.000 0.000 0.276 85 T C 0.266 174.933 174.700 -0.054 0.000 0.974 85 T CA -0.305 61.753 62.100 -0.069 0.000 0.966 85 T CB 0.594 69.425 68.868 -0.061 0.000 1.072 85 T HN 0.861 nan 8.240 nan 0.000 0.538 86 N N 0.407 119.082 118.700 -0.043 0.000 2.705 86 N HA -0.126 4.614 4.740 0.000 0.000 0.255 86 N C -0.231 175.264 175.510 -0.024 0.000 1.008 86 N CA 0.280 53.312 53.050 -0.030 0.000 0.742 86 N CB -1.160 37.312 38.487 -0.025 0.000 0.906 86 N HN 0.547 nan 8.380 nan 0.000 0.541 87 M N 0.408 119.989 119.600 -0.031 0.000 2.250 87 M HA 0.090 4.570 4.480 0.000 0.000 0.337 87 M C 0.663 176.962 176.300 -0.002 0.000 1.161 87 M CA 0.643 55.930 55.300 -0.022 0.000 1.088 87 M CB 0.142 32.717 32.600 -0.043 0.000 1.639 87 M HN 0.245 nan 8.290 nan 0.000 0.447 88 D N 3.081 123.489 120.400 0.015 0.000 2.527 88 D HA 0.474 5.114 4.640 0.000 0.000 0.233 88 D C -2.092 174.232 176.300 0.040 0.000 1.063 88 D CA -1.713 52.301 54.000 0.024 0.000 0.880 88 D CB 2.111 42.925 40.800 0.024 0.000 1.457 88 D HN 0.131 nan 8.370 nan 0.000 0.475 89 P HA -0.129 nan 4.420 nan 0.000 0.218 89 P C 1.257 178.595 177.300 0.063 0.000 1.146 89 P CA 0.500 63.635 63.100 0.058 0.000 0.813 89 P CB 0.250 31.982 31.700 0.053 0.000 0.778 90 V N -0.155 119.791 119.914 0.054 0.000 3.305 90 V HA -0.104 4.016 4.120 0.000 0.000 0.269 90 V C 1.107 177.243 176.094 0.071 0.000 1.157 90 V CA 1.633 63.967 62.300 0.056 0.000 1.157 90 V CB -0.880 30.970 31.823 0.045 0.000 0.772 90 V HN 0.073 nan 8.190 nan 0.000 0.498 91 D N -0.620 119.832 120.400 0.087 0.000 2.350 91 D HA 0.044 4.684 4.640 0.000 0.000 0.213 91 D C 0.924 177.344 176.300 0.200 0.000 1.031 91 D CA 0.212 54.296 54.000 0.140 0.000 0.861 91 D CB 0.109 40.986 40.800 0.128 0.000 0.926 91 D HN 0.350 nan 8.370 nan 0.000 0.520 92 T N 1.754 116.391 114.554 0.139 0.000 2.822 92 T HA 0.342 4.692 4.350 0.000 0.000 0.288 92 T C 0.249 175.042 174.700 0.155 0.000 0.991 92 T CA 0.242 62.427 62.100 0.142 0.000 1.176 92 T CB 0.521 69.453 68.868 0.108 0.000 0.951 92 T HN 0.187 nan 8.240 nan 0.000 0.526 93 A N 3.446 126.391 122.820 0.209 0.000 2.490 93 A HA 0.609 4.930 4.320 0.000 0.000 0.292 93 A C -0.359 177.309 177.584 0.139 0.000 1.047 93 A CA -0.999 51.105 52.037 0.112 0.000 0.632 93 A CB 0.761 19.734 19.000 -0.045 0.000 1.323 93 A HN 0.525 nan 8.150 nan 0.000 0.448 94 T N 1.359 115.918 114.554 0.008 0.000 2.771 94 T HA 0.534 4.884 4.350 0.000 0.000 0.291 94 T C -1.121 173.462 174.700 -0.196 0.000 0.954 94 T CA 0.705 62.757 62.100 -0.079 0.000 1.045 94 T CB -0.216 68.545 68.868 -0.179 0.000 0.917 94 T HN 0.320 nan 8.240 nan 0.000 0.484 95 Y N 2.527 122.705 120.300 -0.203 0.000 2.335 95 Y HA 0.435 4.985 4.550 0.000 0.000 0.339 95 Y C -0.339 175.549 175.900 -0.021 0.000 0.987 95 Y CA -0.934 57.156 58.100 -0.017 0.000 1.140 95 Y CB 0.870 39.347 38.460 0.029 0.000 1.173 95 Y HN 0.580 nan 8.280 nan 0.000 0.486 96 Y N 1.677 122.209 120.300 0.387 0.000 2.409 96 Y HA 0.429 4.979 4.550 0.000 0.000 0.339 96 Y C -0.084 175.775 175.900 -0.069 0.000 1.033 96 Y CA -1.162 57.071 58.100 0.221 0.000 1.094 96 Y CB 1.359 39.973 38.460 0.256 0.000 1.210 96 Y HN 0.536 nan 8.280 nan 0.000 0.456 97 c N 3.398 121.814 118.600 -0.307 0.000 2.307 97 c HA 0.897 5.467 4.570 0.000 0.000 0.340 97 c C -0.141 173.684 174.090 -0.443 0.000 1.275 97 c CA -0.324 55.528 56.329 -0.796 0.000 1.811 97 c CB -1.568 40.429 42.510 -0.854 0.000 2.372 97 c HN 0.830 nan 8.230 nan 0.000 0.531 98 A N 6.516 129.066 122.820 -0.449 0.000 2.381 98 A HA 0.688 5.009 4.320 0.000 0.000 0.299 98 A C -0.526 177.117 177.584 0.098 0.000 1.049 98 A CA -0.573 51.223 52.037 -0.403 0.000 0.715 98 A CB 0.767 18.985 19.000 -1.302 0.000 1.222 98 A HN 0.937 nan 8.150 nan 0.000 0.428 99 R N 1.539 122.160 120.500 0.202 0.000 2.390 99 R HA 0.386 4.726 4.340 0.000 0.000 0.291 99 R C -0.236 176.062 176.300 -0.004 0.000 1.070 99 R CA -0.350 55.869 56.100 0.199 0.000 1.014 99 R CB 0.583 31.066 30.300 0.305 0.000 1.007 99 R HN 0.742 nan 8.270 nan 0.000 0.466 100 R N 2.700 122.991 120.500 -0.349 0.000 2.239 100 R HA 0.300 4.640 4.340 0.000 0.000 0.332 100 R C -0.625 175.414 176.300 -0.435 0.000 0.988 100 R CA -0.257 55.422 56.100 -0.703 0.000 0.859 100 R CB 1.266 30.945 30.300 -1.034 0.000 1.148 100 R HN 0.808 nan 8.270 nan 0.000 0.482 101 G N 2.458 111.019 108.800 -0.398 0.000 2.491 101 G HA2 0.486 4.446 3.960 0.000 0.000 0.327 101 G HA3 0.486 4.446 3.960 0.000 0.000 0.327 101 G C -1.270 173.355 174.900 -0.459 0.000 1.189 101 G CA -0.429 44.453 45.100 -0.363 0.000 0.956 101 G HN 0.394 nan 8.290 nan 0.000 0.491 102 F N -0.956 118.792 119.950 -0.335 0.000 2.546 102 F HA 0.673 5.200 4.527 -0.000 0.000 0.320 102 F C -0.713 174.811 175.800 -0.460 0.000 1.076 102 F CA -0.434 57.465 58.000 -0.167 0.000 0.928 102 F CB 2.494 41.527 39.000 0.055 0.000 1.189 102 F HN 0.317 nan 8.300 nan 0.000 0.465 103 Y N 0.258 120.638 120.300 0.133 0.000 2.534 103 Y HA 0.614 5.164 4.550 0.000 0.000 0.345 103 Y C 0.263 176.164 175.900 0.003 0.000 1.031 103 Y CA -1.143 56.969 58.100 0.020 0.000 1.022 103 Y CB 2.338 40.810 38.460 0.021 0.000 1.292 103 Y HN 0.853 nan 8.280 nan 0.000 0.459 104 G N 2.041 110.891 108.800 0.082 0.000 2.692 104 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 104 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 104 G C 0.065 174.876 174.900 -0.148 0.000 1.243 104 G CA -0.492 44.611 45.100 0.006 0.000 0.782 104 G HN 0.748 nan 8.290 nan 0.000 0.625 105 R N 0.381 120.801 120.500 -0.134 0.000 2.153 105 R HA 0.004 4.344 4.340 0.000 0.000 0.218 105 R C 1.361 177.524 176.300 -0.229 0.000 1.072 105 R CA 1.302 57.279 56.100 -0.204 0.000 0.990 105 R CB -0.162 30.073 30.300 -0.109 0.000 0.889 105 R HN 0.423 nan 8.270 nan 0.000 0.452 106 K N 0.244 120.583 120.400 -0.102 0.000 2.577 106 K HA 0.031 4.351 4.320 0.000 0.000 0.210 106 K C -0.538 176.134 176.600 0.121 0.000 1.048 106 K CA -0.370 55.928 56.287 0.019 0.000 1.188 106 K CB -0.208 32.315 32.500 0.039 0.000 0.910 106 K HN 0.149 nan 8.250 nan 0.000 0.483 107 Y N 1.209 121.475 120.300 -0.057 0.000 4.324 107 Y HA -0.279 4.271 4.550 -0.000 0.000 0.224 107 Y C 1.418 177.432 175.900 0.189 0.000 1.113 107 Y CA 0.912 58.988 58.100 -0.040 0.000 1.887 107 Y CB -1.990 36.188 38.460 -0.470 0.000 1.602 107 Y HN 0.347 nan 8.280 nan 0.000 0.654 108 E N 0.444 120.778 120.200 0.224 0.000 2.333 108 E HA -0.032 4.318 4.350 0.000 0.000 0.198 108 E C 0.901 177.635 176.600 0.223 0.000 1.007 108 E CA 1.255 57.775 56.400 0.200 0.000 0.845 108 E CB -0.114 29.656 29.700 0.117 0.000 0.766 108 E HN 0.406 nan 8.360 nan 0.000 0.507 109 V N 0.214 120.293 119.914 0.275 0.000 2.709 109 V HA 0.639 4.759 4.120 0.000 0.000 0.308 109 V C -1.250 174.967 176.094 0.204 0.000 1.062 109 V CA -0.951 61.480 62.300 0.219 0.000 0.901 109 V CB 1.672 33.597 31.823 0.170 0.000 1.003 109 V HN 0.260 nan 8.190 nan 0.000 0.425 110 N N 2.319 121.032 118.700 0.022 0.000 2.284 110 N HA 0.844 5.584 4.740 0.000 0.000 0.289 110 N C -0.897 174.563 175.510 -0.084 0.000 1.179 110 N CA -0.640 52.251 53.050 -0.264 0.000 0.774 110 N CB 2.088 40.079 38.487 -0.828 0.000 1.548 110 N HN 1.225 nan 8.380 nan 0.000 0.473 111 H N -1.610 117.371 119.070 -0.149 0.000 3.005 111 H HA 0.256 4.812 4.556 0.000 0.000 0.311 111 H C -1.611 173.674 175.328 -0.071 0.000 1.366 111 H CA -0.873 55.131 56.048 -0.073 0.000 1.210 111 H CB 0.125 29.880 29.762 -0.013 0.000 1.894 111 H HN 0.417 nan 8.280 nan 0.000 0.520 112 F N 2.139 122.163 119.950 0.124 0.000 2.529 112 F HA 0.066 4.593 4.527 -0.000 0.000 0.365 112 F C 1.073 177.023 175.800 0.250 0.000 1.102 112 F CA 1.142 59.213 58.000 0.117 0.000 1.271 112 F CB 0.698 39.786 39.000 0.147 0.000 1.120 112 F HN 0.631 nan 8.300 nan 0.000 0.579 113 D N 0.834 121.389 120.400 0.259 0.000 3.040 113 D HA 0.060 4.700 4.640 0.000 0.000 0.221 113 D C -0.635 175.690 176.300 0.041 0.000 1.515 113 D CA 0.045 54.068 54.000 0.039 0.000 1.379 113 D CB -0.690 39.945 40.800 -0.276 0.000 0.992 113 D HN 0.279 nan 8.370 nan 0.000 0.234 114 Y N -0.351 120.137 120.300 0.314 0.000 2.359 114 Y HA 0.400 4.950 4.550 0.001 0.000 0.330 114 Y C -0.148 175.993 175.900 0.402 0.000 1.143 114 Y CA -0.599 57.691 58.100 0.316 0.000 1.318 114 Y CB 0.441 39.022 38.460 0.201 0.000 1.234 114 Y HN 0.091 nan 8.280 nan 0.000 0.522 115 W N 0.729 122.138 121.300 0.181 0.000 2.781 115 W HA 0.664 5.324 4.660 -0.000 0.000 0.345 115 W C 0.349 176.926 176.519 0.098 0.000 1.085 115 W CA -1.443 55.962 57.345 0.099 0.000 1.198 115 W CB 1.379 30.838 29.460 -0.002 0.000 1.423 115 W HN 0.692 nan 8.180 nan 0.000 0.532 116 G N 0.920 109.900 108.800 0.300 0.000 2.563 116 G HA2 0.267 4.227 3.960 0.000 0.000 0.283 116 G HA3 0.267 4.227 3.960 0.000 0.000 0.283 116 G C 0.594 175.690 174.900 0.327 0.000 1.309 116 G CA -0.306 44.918 45.100 0.207 0.000 1.022 116 G HN 0.451 nan 8.290 nan 0.000 0.501 117 Q N -0.463 119.469 119.800 0.220 0.000 2.378 117 Q HA 0.238 4.579 4.340 0.000 0.000 0.205 117 Q C 0.868 177.023 176.000 0.259 0.000 0.954 117 Q CA 1.074 57.010 55.803 0.222 0.000 0.901 117 Q CB -0.511 28.297 28.738 0.116 0.000 0.981 117 Q HN 1.886 nan 8.270 nan 0.000 0.483 118 G N -0.128 108.778 108.800 0.176 0.000 2.663 118 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 118 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 118 G C -1.165 173.689 174.900 -0.078 0.000 1.246 118 G CA -0.206 44.792 45.100 -0.169 0.000 0.795 118 G HN 0.363 nan 8.290 nan 0.000 0.627 119 T N 0.191 114.699 114.554 -0.077 0.000 2.900 119 T HA 0.748 5.098 4.350 0.000 0.000 0.295 119 T C 0.136 174.826 174.700 -0.016 0.000 1.044 119 T CA 0.326 62.417 62.100 -0.016 0.000 0.995 119 T CB 1.523 70.409 68.868 0.030 0.000 1.072 119 T HN 0.932 nan 8.240 nan 0.000 0.473 120 T N 3.222 117.758 114.554 -0.030 0.000 2.767 120 T HA 0.580 4.930 4.350 0.000 0.000 0.288 120 T C -0.618 174.065 174.700 -0.028 0.000 0.963 120 T CA -0.401 61.687 62.100 -0.019 0.000 1.019 120 T CB 0.929 69.769 68.868 -0.046 0.000 0.923 120 T HN 0.403 nan 8.240 nan 0.000 0.468 121 V N 4.092 124.019 119.914 0.021 0.000 2.444 121 V HA 0.456 4.576 4.120 0.000 0.000 0.294 121 V C 0.097 176.194 176.094 0.005 0.000 1.022 121 V CA -0.665 61.611 62.300 -0.039 0.000 0.850 121 V CB 2.026 33.731 31.823 -0.195 0.000 0.992 121 V HN 0.946 nan 8.190 nan 0.000 0.426 122 T N 4.522 119.059 114.554 -0.029 0.000 2.797 122 T HA 0.546 4.896 4.350 0.000 0.000 0.279 122 T C -0.396 174.324 174.700 0.033 0.000 0.991 122 T CA -0.374 61.732 62.100 0.010 0.000 0.979 122 T CB 1.650 70.492 68.868 -0.044 0.000 0.943 122 T HN 0.321 nan 8.240 nan 0.000 0.444 123 V N 3.299 123.253 119.914 0.067 0.000 2.328 123 V HA 0.774 4.894 4.120 0.000 0.000 0.278 123 V C 0.064 176.221 176.094 0.106 0.000 1.021 123 V CA -0.384 61.953 62.300 0.062 0.000 0.838 123 V CB 0.957 32.807 31.823 0.046 0.000 0.999 123 V HN 0.945 nan 8.190 nan 0.000 0.447 124 S N 2.822 118.596 115.700 0.122 0.000 2.565 124 S HA 0.315 4.786 4.470 0.000 0.000 0.274 124 S C 0.633 175.301 174.600 0.113 0.000 1.144 124 S CA 0.134 58.427 58.200 0.155 0.000 0.849 124 S CB 1.993 65.394 63.200 0.335 0.000 1.103 124 S HN 0.951 nan 8.310 nan 0.000 0.455 125 S N 1.819 117.552 115.700 0.055 0.000 2.593 125 S HA 0.487 4.957 4.470 0.000 0.000 0.217 125 S C 0.785 175.384 174.600 -0.002 0.000 0.966 125 S CA 0.243 58.456 58.200 0.022 0.000 0.914 125 S CB -0.182 63.015 63.200 -0.005 0.000 0.776 125 S HN 1.169 nan 8.310 nan 0.000 0.523 126 A N 1.514 124.314 122.820 -0.033 0.000 2.302 126 A HA 0.702 5.022 4.320 0.000 0.000 0.285 126 A C 0.452 178.029 177.584 -0.011 0.000 1.105 126 A CA -0.529 51.405 52.037 -0.171 0.000 0.816 126 A CB 0.500 19.128 19.000 -0.620 0.000 1.067 126 A HN 0.343 nan 8.150 nan 0.000 0.489 127 S N 0.246 115.932 115.700 -0.023 0.000 2.593 127 S HA 0.306 4.776 4.470 0.000 0.000 0.269 127 S C 0.484 175.232 174.600 0.246 0.000 1.334 127 S CA -0.251 58.004 58.200 0.091 0.000 1.015 127 S CB 0.505 63.733 63.200 0.047 0.000 0.912 127 S HN 0.743 nan 8.310 nan 0.000 0.541 128 T N 3.613 118.323 114.554 0.261 0.000 2.888 128 T HA 0.166 4.516 4.350 0.000 0.000 0.301 128 T C 0.087 174.932 174.700 0.242 0.000 1.001 128 T CA 0.229 62.511 62.100 0.302 0.000 1.147 128 T CB 0.051 69.040 68.868 0.202 0.000 0.931 128 T HN 0.303 nan 8.240 nan 0.000 0.541 129 K N 2.118 122.691 120.400 0.289 0.000 2.535 129 K HA 0.435 4.755 4.320 0.000 0.000 0.250 129 K C 0.149 176.836 176.600 0.144 0.000 0.948 129 K CA -0.566 55.831 56.287 0.184 0.000 0.796 129 K CB 1.887 34.474 32.500 0.145 0.000 1.216 129 K HN 0.795 nan 8.250 nan 0.000 0.432 130 G N 4.221 113.080 108.800 0.098 0.000 2.544 130 G HA2 0.225 4.185 3.960 0.000 0.000 0.242 130 G HA3 0.225 4.185 3.960 0.000 0.000 0.242 130 G C -2.336 172.539 174.900 -0.041 0.000 1.247 130 G CA -0.677 44.437 45.100 0.022 0.000 0.840 130 G HN 0.362 nan 8.290 nan 0.000 0.578 131 P HA 0.255 nan 4.420 nan 0.000 0.281 131 P C -0.407 176.828 177.300 -0.107 0.000 1.249 131 P CA -0.392 62.664 63.100 -0.072 0.000 0.810 131 P CB 1.591 33.171 31.700 -0.199 0.000 1.008 132 S N 0.241 115.859 115.700 -0.135 0.000 2.541 132 S HA 0.448 4.918 4.470 0.000 0.000 0.283 132 S C -0.253 173.997 174.600 -0.582 0.000 1.196 132 S CA -0.560 57.423 58.200 -0.362 0.000 1.062 132 S CB 0.739 63.730 63.200 -0.349 0.000 1.009 132 S HN 0.209 nan 8.310 nan 0.000 0.502 133 V N 4.229 123.711 119.914 -0.721 0.000 2.483 133 V HA 0.560 4.680 4.120 0.000 0.000 0.297 133 V C -1.292 174.429 176.094 -0.621 0.000 1.027 133 V CA -0.595 61.366 62.300 -0.565 0.000 0.855 133 V CB 0.702 32.357 31.823 -0.279 0.000 0.995 133 V HN 0.737 nan 8.190 nan 0.000 0.424 134 F N 4.604 124.576 119.950 0.037 0.000 2.546 134 F HA 0.674 5.201 4.527 0.000 0.000 0.320 134 F C -2.469 173.371 175.800 0.067 0.000 1.076 134 F CA -3.162 54.867 58.000 0.047 0.000 0.928 134 F CB 1.572 40.601 39.000 0.048 0.000 1.189 134 F HN 0.255 nan 8.300 nan 0.000 0.465 135 P HA 0.203 nan 4.420 nan 0.000 0.271 135 P C -0.775 176.639 177.300 0.191 0.000 1.220 135 P CA 0.033 63.256 63.100 0.206 0.000 0.768 135 P CB 0.519 32.319 31.700 0.167 0.000 0.848 136 L N 2.818 124.155 121.223 0.190 0.000 2.287 136 L HA 0.489 4.829 4.340 0.000 0.000 0.280 136 L C 0.579 177.514 176.870 0.108 0.000 1.055 136 L CA -0.684 54.241 54.840 0.141 0.000 0.863 136 L CB 0.549 42.698 42.059 0.151 0.000 1.245 136 L HN 0.363 nan 8.230 nan 0.000 0.432 137 A N 5.794 128.665 122.820 0.085 0.000 2.354 137 A HA 0.630 4.950 4.320 0.000 0.000 0.269 137 A C -2.212 175.395 177.584 0.038 0.000 1.109 137 A CA -1.280 50.799 52.037 0.069 0.000 0.800 137 A CB -0.048 18.994 19.000 0.069 0.000 1.045 137 A HN 0.390 nan 8.150 nan 0.000 0.489 138 P HA 0.157 nan 4.420 nan 0.000 0.267 138 P C -0.168 177.142 177.300 0.015 0.000 1.209 138 P CA 0.383 63.484 63.100 0.002 0.000 0.763 138 P CB 0.889 32.584 31.700 -0.007 0.000 0.816 139 S N 0.489 116.194 115.700 0.008 0.000 2.794 139 S HA 0.304 4.774 4.470 0.000 0.000 0.299 139 S C 1.308 175.912 174.600 0.005 0.000 1.179 139 S CA -0.305 57.901 58.200 0.011 0.000 0.838 139 S CB 1.123 64.331 63.200 0.013 0.000 1.206 139 S HN 0.217 nan 8.310 nan 0.000 0.523 140 S N 0.454 116.158 115.700 0.006 0.000 2.387 140 S HA -0.100 4.370 4.470 0.000 0.000 0.230 140 S C 1.403 176.004 174.600 0.002 0.000 1.035 140 S CA 1.365 59.568 58.200 0.004 0.000 1.014 140 S CB -0.602 62.602 63.200 0.005 0.000 0.836 140 S HN 0.589 nan 8.310 nan 0.000 0.466 141 K N 1.354 121.755 120.400 0.003 0.000 2.504 141 K HA 0.120 4.440 4.320 0.000 0.000 0.195 141 K C 1.399 178.000 176.600 0.000 0.000 1.036 141 K CA 0.626 56.914 56.287 0.002 0.000 0.984 141 K CB -0.165 32.336 32.500 0.002 0.000 0.788 141 K HN 0.517 nan 8.250 nan 0.000 0.488 142 S N -0.921 114.779 115.700 -0.001 0.000 2.711 142 S HA 0.236 4.707 4.470 0.000 0.000 0.247 142 S C 0.047 174.640 174.600 -0.012 0.000 1.079 142 S CA -0.683 57.515 58.200 -0.005 0.000 1.050 142 S CB 0.375 63.572 63.200 -0.004 0.000 0.885 142 S HN -0.101 nan 8.310 nan 0.000 0.498 143 T N 1.313 115.862 114.554 -0.008 0.000 2.916 143 T HA 0.729 5.079 4.350 0.000 0.000 0.292 143 T C -0.955 173.742 174.700 -0.006 0.000 1.055 143 T CA -0.619 61.475 62.100 -0.010 0.000 1.009 143 T CB 1.943 70.807 68.868 -0.007 0.000 1.118 143 T HN 0.119 nan 8.240 nan 0.000 0.497 144 S N 0.623 116.320 115.700 -0.006 0.000 2.653 144 S HA 0.610 5.080 4.470 0.000 0.000 0.268 144 S C 0.546 175.145 174.600 -0.003 0.000 1.153 144 S CA 0.016 58.214 58.200 -0.003 0.000 1.036 144 S CB 1.003 64.203 63.200 -0.001 0.000 1.103 144 S HN 1.352 nan 8.310 nan 0.000 0.466 145 G N 3.515 112.314 108.800 -0.001 0.000 2.591 145 G HA2 -0.278 3.683 3.960 0.000 0.000 0.298 145 G HA3 -0.278 3.683 3.960 0.000 0.000 0.298 145 G C 1.018 175.917 174.900 -0.001 0.000 1.195 145 G CA 0.485 45.585 45.100 -0.001 0.000 0.989 145 G HN 1.391 nan 8.290 nan 0.000 0.551 146 G N 0.084 108.883 108.800 -0.002 0.000 2.712 146 G HA2 0.425 4.385 3.960 0.000 0.000 0.212 146 G HA3 0.425 4.385 3.960 0.000 0.000 0.212 146 G C 0.824 175.720 174.900 -0.006 0.000 1.142 146 G CA 1.968 47.067 45.100 -0.002 0.000 0.789 146 G HN 1.740 nan 8.290 nan 0.000 0.535 147 T N -1.279 113.270 114.554 -0.010 0.000 2.797 147 T HA 0.742 5.092 4.350 0.000 0.000 0.279 147 T C -0.434 174.250 174.700 -0.028 0.000 0.991 147 T CA -0.529 61.559 62.100 -0.019 0.000 0.979 147 T CB 2.421 71.277 68.868 -0.019 0.000 0.943 147 T HN 0.293 nan 8.240 nan 0.000 0.444 148 A N 2.010 124.802 122.820 -0.047 0.000 2.337 148 A HA 0.887 5.207 4.320 0.000 0.000 0.329 148 A C 0.023 177.544 177.584 -0.105 0.000 1.146 148 A CA -1.034 50.966 52.037 -0.062 0.000 0.800 148 A CB 0.915 19.881 19.000 -0.058 0.000 1.220 148 A HN 1.363 nan 8.150 nan 0.000 0.472 149 A N 1.800 124.568 122.820 -0.087 0.000 2.304 149 A HA 0.708 5.028 4.320 0.000 0.000 0.323 149 A C -0.448 177.062 177.584 -0.124 0.000 1.195 149 A CA -0.427 51.545 52.037 -0.108 0.000 0.826 149 A CB 0.154 19.130 19.000 -0.040 0.000 1.184 149 A HN 1.814 nan 8.150 nan 0.000 0.496 150 L N 0.518 121.612 121.223 -0.214 0.000 2.350 150 L HA 1.085 5.425 4.340 0.000 0.000 0.260 150 L C 0.039 176.812 176.870 -0.163 0.000 1.015 150 L CA -0.267 54.472 54.840 -0.168 0.000 0.821 150 L CB 1.938 43.864 42.059 -0.221 0.000 1.370 150 L HN 0.897 nan 8.230 nan 0.000 0.416 151 G N -0.659 108.186 108.800 0.075 0.000 2.706 151 G HA2 0.595 4.555 3.960 0.000 0.000 0.307 151 G HA3 0.595 4.555 3.960 0.000 0.000 0.307 151 G C -1.854 173.372 174.900 0.543 0.000 1.307 151 G CA -0.621 44.690 45.100 0.352 0.000 0.790 151 G HN 0.793 nan 8.290 nan 0.000 0.503 152 c N -0.354 118.566 118.600 0.533 0.000 2.455 152 c HA 0.699 5.269 4.570 0.000 0.000 0.320 152 c C -0.218 174.003 174.090 0.218 0.000 1.226 152 c CA -0.505 55.975 56.329 0.252 0.000 1.569 152 c CB 0.594 43.113 42.510 0.015 0.000 2.200 152 c HN 0.715 nan 8.230 nan 0.000 0.491 153 L N 4.603 125.949 121.223 0.206 0.000 2.264 153 L HA 0.683 5.023 4.340 0.000 0.000 0.289 153 L C -0.594 176.368 176.870 0.153 0.000 1.044 153 L CA 0.334 55.305 54.840 0.218 0.000 0.807 153 L CB 0.944 43.173 42.059 0.282 0.000 1.192 153 L HN 0.509 nan 8.230 nan 0.000 0.425 154 V N 5.763 125.765 119.914 0.145 0.000 2.357 154 V HA 0.544 4.664 4.120 0.000 0.000 0.284 154 V C -0.204 176.030 176.094 0.234 0.000 1.018 154 V CA -0.621 61.736 62.300 0.096 0.000 0.841 154 V CB 1.210 33.052 31.823 0.032 0.000 0.991 154 V HN 0.817 nan 8.190 nan 0.000 0.437 155 K N 3.067 123.581 120.400 0.191 0.000 2.469 155 K HA 0.556 4.876 4.320 0.000 0.000 0.254 155 K C -0.794 175.929 176.600 0.204 0.000 0.939 155 K CA -0.450 55.977 56.287 0.233 0.000 0.812 155 K CB 1.594 34.270 32.500 0.293 0.000 1.301 155 K HN 0.488 nan 8.250 nan 0.000 0.433 156 D N 1.332 121.817 120.400 0.142 0.000 2.947 156 D HA -0.193 4.448 4.640 0.000 0.000 0.224 156 D C -1.104 175.263 176.300 0.111 0.000 1.132 156 D CA 1.423 55.477 54.000 0.089 0.000 0.801 156 D CB -1.769 39.092 40.800 0.102 0.000 1.097 156 D HN 0.518 nan 8.370 nan 0.000 0.431 157 Y N -1.308 119.011 120.300 0.032 0.000 2.534 157 Y HA 0.767 5.317 4.550 0.000 0.000 0.329 157 Y C -0.619 175.407 175.900 0.209 0.000 1.154 157 Y CA -1.550 56.519 58.100 -0.051 0.000 1.192 157 Y CB 1.352 39.584 38.460 -0.381 0.000 1.275 157 Y HN -0.067 nan 8.280 nan 0.000 0.491 158 F N 3.025 123.091 119.950 0.192 0.000 2.654 158 F HA 0.541 5.068 4.527 0.000 0.000 0.314 158 F C -2.969 173.080 175.800 0.415 0.000 1.116 158 F CA -2.002 56.174 58.000 0.293 0.000 1.017 158 F CB 2.171 41.252 39.000 0.134 0.000 1.285 158 F HN 0.461 nan 8.300 nan 0.000 0.448 159 P HA 0.238 nan 4.420 nan 0.000 0.306 159 P C -0.929 176.359 177.300 -0.019 0.000 1.309 159 P CA -0.230 62.423 63.100 -0.745 0.000 0.759 159 P CB 0.780 32.017 31.700 -0.771 0.000 1.314 160 E N 0.523 120.555 120.200 -0.280 0.000 2.436 160 E HA 0.105 4.455 4.350 0.000 0.000 0.262 160 E C -1.857 174.688 176.600 -0.091 0.000 1.063 160 E CA -0.671 55.616 56.400 -0.188 0.000 0.944 160 E CB -0.506 28.958 29.700 -0.392 0.000 0.950 160 E HN 0.304 nan 8.360 nan 0.000 0.444 161 P HA 0.248 nan 4.420 nan 0.000 0.285 161 P C -1.326 175.966 177.300 -0.012 0.000 1.285 161 P CA -0.608 62.474 63.100 -0.030 0.000 0.854 161 P CB 1.373 33.037 31.700 -0.059 0.000 1.180 162 V N -0.106 119.746 119.914 -0.103 0.000 2.769 162 V HA 0.499 4.619 4.120 0.000 0.000 0.312 162 V C -0.432 175.582 176.094 -0.133 0.000 1.058 162 V CA -0.354 61.811 62.300 -0.225 0.000 0.952 162 V CB 1.944 33.389 31.823 -0.630 0.000 1.019 162 V HN 0.586 nan 8.190 nan 0.000 0.445 163 T N 4.515 118.993 114.554 -0.126 0.000 2.797 163 T HA 0.667 5.017 4.350 0.000 0.000 0.279 163 T C -1.051 173.575 174.700 -0.123 0.000 0.991 163 T CA -0.250 61.792 62.100 -0.097 0.000 0.979 163 T CB 1.204 70.024 68.868 -0.080 0.000 0.943 163 T HN 0.543 nan 8.240 nan 0.000 0.444 164 V N 4.120 123.967 119.914 -0.110 0.000 2.525 164 V HA 0.655 4.775 4.120 0.000 0.000 0.299 164 V C -0.008 175.996 176.094 -0.150 0.000 1.034 164 V CA -0.856 61.339 62.300 -0.175 0.000 0.863 164 V CB 1.627 33.351 31.823 -0.166 0.000 0.999 164 V HN 1.010 nan 8.190 nan 0.000 0.423 165 S N 2.985 118.563 115.700 -0.203 0.000 2.715 165 S HA 0.844 5.314 4.470 0.000 0.000 0.307 165 S C -1.568 172.900 174.600 -0.221 0.000 1.119 165 S CA -0.774 57.363 58.200 -0.104 0.000 0.937 165 S CB 1.979 65.161 63.200 -0.031 0.000 1.150 165 S HN 0.504 nan 8.310 nan 0.000 0.521 166 W N 0.823 122.130 121.300 0.011 0.000 2.702 166 W HA 0.553 5.213 4.660 -0.000 0.000 0.331 166 W C -0.159 176.385 176.519 0.042 0.000 1.049 166 W CA -0.395 56.972 57.345 0.037 0.000 1.230 166 W CB 0.851 30.341 29.460 0.050 0.000 1.408 166 W HN 0.874 nan 8.180 nan 0.000 0.492 167 N N 2.647 121.506 118.700 0.264 0.000 2.688 167 N HA -0.234 4.506 4.740 0.000 0.000 0.258 167 N C -0.224 175.333 175.510 0.080 0.000 1.016 167 N CA 1.082 54.221 53.050 0.150 0.000 0.747 167 N CB -1.355 37.220 38.487 0.147 0.000 0.895 167 N HN 0.602 nan 8.380 nan 0.000 0.543 168 S N -1.262 114.461 115.700 0.039 0.000 3.550 168 S HA -0.088 4.382 4.470 0.000 0.000 0.372 168 S C 0.936 175.551 174.600 0.026 0.000 0.966 168 S CA 1.395 59.603 58.200 0.013 0.000 1.229 168 S CB -1.514 61.691 63.200 0.007 0.000 0.917 168 S HN 1.584 nan 8.310 nan 0.000 0.496 169 G N -0.259 108.566 108.800 0.041 0.000 2.764 169 G HA2 0.302 4.262 3.960 0.000 0.000 0.686 169 G HA3 0.302 4.262 3.960 0.000 0.000 0.686 169 G C 0.498 175.435 174.900 0.061 0.000 1.258 169 G CA 0.384 45.512 45.100 0.046 0.000 0.846 169 G HN 2.023 nan 8.290 nan 0.000 0.596 170 A N 0.329 123.189 122.820 0.067 0.000 2.887 170 A HA -0.152 4.168 4.320 0.000 0.000 0.257 170 A C 1.008 178.627 177.584 0.059 0.000 1.372 170 A CA 1.820 53.889 52.037 0.053 0.000 0.879 170 A CB -1.828 17.192 19.000 0.034 0.000 1.082 170 A HN 1.865 nan 8.150 nan 0.000 0.703 171 L N 0.497 121.776 121.223 0.093 0.000 3.048 171 L HA 0.190 4.530 4.340 0.000 0.000 0.234 171 L C 1.521 178.446 176.870 0.091 0.000 1.318 171 L CA 0.726 55.622 54.840 0.093 0.000 1.109 171 L CB -0.471 41.659 42.059 0.119 0.000 1.480 171 L HN 0.715 nan 8.230 nan 0.000 0.495 172 T N -1.987 112.596 114.554 0.048 0.000 3.608 172 T HA 0.055 4.406 4.350 0.000 0.000 0.213 172 T C 1.580 176.245 174.700 -0.058 0.000 0.897 172 T CA 1.267 63.372 62.100 0.007 0.000 1.533 172 T CB 0.436 69.312 68.868 0.014 0.000 1.504 172 T HN 0.395 nan 8.240 nan 0.000 0.446 173 S N 0.461 116.126 115.700 -0.057 0.000 3.379 173 S HA -0.240 4.230 4.470 0.000 0.000 0.389 173 S C 1.465 175.979 174.600 -0.143 0.000 1.477 173 S CA 2.007 60.160 58.200 -0.078 0.000 3.394 173 S CB -1.877 61.292 63.200 -0.052 0.000 1.624 173 S HN 1.109 nan 8.310 nan 0.000 0.489 174 G N 1.236 109.933 108.800 -0.172 0.000 3.448 174 G HA2 0.452 4.412 3.960 0.000 0.000 0.261 174 G HA3 0.452 4.412 3.960 0.000 0.000 0.261 174 G C -0.084 174.588 174.900 -0.380 0.000 1.173 174 G CA 0.138 45.095 45.100 -0.239 0.000 0.835 174 G HN 0.543 nan 8.290 nan 0.000 0.534 175 V N 2.176 121.864 119.914 -0.377 0.000 2.488 175 V HA 0.242 4.362 4.120 0.000 0.000 0.277 175 V C -0.321 175.489 176.094 -0.474 0.000 1.046 175 V CA -0.473 61.625 62.300 -0.336 0.000 0.986 175 V CB 0.658 32.409 31.823 -0.121 0.000 0.989 175 V HN 0.348 nan 8.190 nan 0.000 0.475 176 H N 2.548 121.530 119.070 -0.148 0.000 2.646 176 H HA 0.369 4.925 4.556 0.000 0.000 0.328 176 H C -0.366 174.761 175.328 -0.335 0.000 0.998 176 H CA -0.439 55.423 56.048 -0.310 0.000 1.225 176 H CB 1.871 31.331 29.762 -0.503 0.000 1.457 176 H HN 0.516 nan 8.280 nan 0.000 0.505 177 T N 5.255 119.727 114.554 -0.136 0.000 2.770 177 T HA 0.254 4.604 4.350 0.000 0.000 0.297 177 T C 0.412 175.041 174.700 -0.118 0.000 0.997 177 T CA -0.516 61.558 62.100 -0.042 0.000 0.949 177 T CB -0.140 68.760 68.868 0.053 0.000 0.941 177 T HN 0.193 nan 8.240 nan 0.000 0.457 178 F N 3.894 123.924 119.950 0.132 0.000 2.459 178 F HA 0.317 4.844 4.527 0.000 0.000 0.346 178 F C -1.554 174.304 175.800 0.096 0.000 1.128 178 F CA -2.213 55.848 58.000 0.102 0.000 1.268 178 F CB -0.117 38.937 39.000 0.090 0.000 1.161 178 F HN 0.343 nan 8.300 nan 0.000 0.583 179 P HA 0.091 nan 4.420 nan 0.000 0.266 179 P C -0.841 176.581 177.300 0.204 0.000 1.195 179 P CA -0.238 62.971 63.100 0.182 0.000 0.768 179 P CB 0.386 32.176 31.700 0.150 0.000 0.838 180 A N 2.752 125.676 122.820 0.174 0.000 2.445 180 A HA 0.408 4.728 4.320 0.000 0.000 0.242 180 A C 0.044 177.768 177.584 0.232 0.000 1.075 180 A CA -0.138 52.027 52.037 0.212 0.000 0.777 180 A CB 0.017 19.112 19.000 0.159 0.000 1.013 180 A HN 0.489 nan 8.150 nan 0.000 0.493 181 V N 3.206 123.263 119.914 0.238 0.000 2.769 181 V HA 0.677 4.797 4.120 0.000 0.000 0.312 181 V C -0.632 175.551 176.094 0.149 0.000 1.061 181 V CA -0.963 61.456 62.300 0.198 0.000 0.931 181 V CB 1.628 33.515 31.823 0.106 0.000 1.010 181 V HN 1.012 nan 8.190 nan 0.000 0.433 182 L N 5.845 127.082 121.223 0.023 0.000 2.281 182 L HA 0.474 4.814 4.340 0.000 0.000 0.285 182 L C 0.437 177.216 176.870 -0.152 0.000 1.074 182 L CA 0.419 55.087 54.840 -0.287 0.000 0.817 182 L CB 0.935 42.751 42.059 -0.404 0.000 1.168 182 L HN 0.801 nan 8.230 nan 0.000 0.434 183 Q N 2.284 121.990 119.800 -0.156 0.000 2.396 183 Q HA 0.135 4.475 4.340 0.000 0.000 0.221 183 Q C 1.404 177.348 176.000 -0.094 0.000 1.025 183 Q CA 0.552 56.301 55.803 -0.089 0.000 0.946 183 Q CB 0.754 29.452 28.738 -0.066 0.000 1.224 183 Q HN 0.850 nan 8.270 nan 0.000 0.539 184 S N -0.585 115.076 115.700 -0.064 0.000 2.440 184 S HA -0.174 4.296 4.470 0.000 0.000 0.238 184 S C 1.685 176.241 174.600 -0.074 0.000 1.010 184 S CA 1.326 59.490 58.200 -0.061 0.000 0.972 184 S CB -0.280 62.894 63.200 -0.043 0.000 0.774 184 S HN 0.639 nan 8.310 nan 0.000 0.501 185 S N 0.845 116.498 115.700 -0.079 0.000 2.481 185 S HA 0.340 4.810 4.470 0.000 0.000 0.231 185 S C 1.680 176.204 174.600 -0.127 0.000 0.996 185 S CA 0.610 58.759 58.200 -0.085 0.000 0.942 185 S CB -0.848 62.312 63.200 -0.065 0.000 0.768 185 S HN 1.556 nan 8.310 nan 0.000 0.520 186 G N 0.388 109.092 108.800 -0.161 0.000 2.131 186 G HA2 -0.180 3.780 3.960 0.000 0.000 0.223 186 G HA3 -0.180 3.780 3.960 0.000 0.000 0.223 186 G C -0.226 174.512 174.900 -0.271 0.000 0.990 186 G CA 0.242 45.206 45.100 -0.226 0.000 0.671 186 G HN 0.536 nan 8.290 nan 0.000 0.521 187 L N -0.716 120.376 121.223 -0.218 0.000 2.333 187 L HA 0.701 5.041 4.340 0.000 0.000 0.269 187 L C 0.308 177.005 176.870 -0.288 0.000 1.010 187 L CA -1.618 53.120 54.840 -0.170 0.000 0.818 187 L CB 1.347 43.360 42.059 -0.077 0.000 1.306 187 L HN 0.090 nan 8.230 nan 0.000 0.430 188 Y N 0.206 120.323 120.300 -0.305 0.000 2.307 188 Y HA 0.429 4.979 4.550 0.000 0.000 0.324 188 Y C 0.514 176.181 175.900 -0.389 0.000 1.238 188 Y CA 0.280 58.089 58.100 -0.485 0.000 1.280 188 Y CB 1.849 39.735 38.460 -0.956 0.000 1.248 188 Y HN 0.435 nan 8.280 nan 0.000 0.508 189 S N 3.593 119.322 115.700 0.049 0.000 2.546 189 S HA 0.847 5.317 4.470 0.000 0.000 0.274 189 S C -1.575 173.162 174.600 0.228 0.000 1.121 189 S CA -0.720 57.577 58.200 0.161 0.000 0.887 189 S CB 0.681 63.950 63.200 0.115 0.000 1.094 189 S HN 0.688 nan 8.310 nan 0.000 0.474 190 L N 0.368 121.753 121.223 0.270 0.000 2.775 190 L HA 0.825 5.165 4.340 0.000 0.000 0.263 190 L C -1.402 175.616 176.870 0.246 0.000 1.017 190 L CA -0.810 54.182 54.840 0.254 0.000 0.891 190 L CB 1.511 43.741 42.059 0.285 0.000 1.482 190 L HN 0.538 nan 8.230 nan 0.000 0.410 191 S N 0.697 116.570 115.700 0.289 0.000 2.532 191 S HA 0.686 5.156 4.470 0.000 0.000 0.301 191 S C -0.675 174.178 174.600 0.422 0.000 1.083 191 S CA -0.562 57.830 58.200 0.320 0.000 1.025 191 S CB 1.784 65.151 63.200 0.277 0.000 1.056 191 S HN 0.665 nan 8.310 nan 0.000 0.494 192 S N 1.585 117.506 115.700 0.368 0.000 2.502 192 S HA 0.780 5.250 4.470 0.000 0.000 0.304 192 S C -1.023 173.898 174.600 0.535 0.000 1.097 192 S CA -0.454 57.992 58.200 0.411 0.000 1.045 192 S CB 0.728 64.132 63.200 0.340 0.000 1.019 192 S HN 0.489 nan 8.310 nan 0.000 0.481 193 V N 4.244 124.371 119.914 0.355 0.000 2.962 193 V HA 0.816 4.936 4.120 0.000 0.000 0.313 193 V C -0.924 175.072 176.094 -0.163 0.000 1.099 193 V CA -0.551 61.835 62.300 0.144 0.000 0.971 193 V CB 2.265 34.256 31.823 0.279 0.000 1.028 193 V HN 0.693 nan 8.190 nan 0.000 0.430 194 V N 2.717 122.408 119.914 -0.372 0.000 2.851 194 V HA 0.618 4.738 4.120 0.000 0.000 0.307 194 V C -0.450 175.429 176.094 -0.358 0.000 1.129 194 V CA 0.012 62.000 62.300 -0.519 0.000 0.932 194 V CB 2.695 33.906 31.823 -1.019 0.000 1.024 194 V HN 0.954 nan 8.190 nan 0.000 0.426 195 T N 5.798 120.199 114.554 -0.255 0.000 2.795 195 T HA 0.746 5.096 4.350 0.000 0.000 0.282 195 T C -0.672 173.918 174.700 -0.183 0.000 0.980 195 T CA -0.128 61.867 62.100 -0.175 0.000 1.012 195 T CB 1.172 69.991 68.868 -0.081 0.000 0.936 195 T HN 1.215 nan 8.240 nan 0.000 0.457 196 V N 2.293 122.110 119.914 -0.161 0.000 3.087 196 V HA 0.692 4.812 4.120 0.000 0.000 0.306 196 V C -3.116 172.947 176.094 -0.051 0.000 1.187 196 V CA -3.165 59.069 62.300 -0.110 0.000 0.999 196 V CB 1.598 33.315 31.823 -0.176 0.000 1.049 196 V HN 0.481 nan 8.190 nan 0.000 0.431 197 P HA 0.091 nan 4.420 nan 0.000 0.261 197 P C 0.963 178.269 177.300 0.010 0.000 1.173 197 P CA 0.936 64.039 63.100 0.005 0.000 0.760 197 P CB 0.815 32.528 31.700 0.022 0.000 0.783 198 S N 1.341 117.042 115.700 0.002 0.000 2.470 198 S HA -0.101 4.369 4.470 0.000 0.000 0.225 198 S C 1.848 176.459 174.600 0.018 0.000 1.006 198 S CA 0.958 59.162 58.200 0.006 0.000 0.934 198 S CB -1.024 62.175 63.200 -0.002 0.000 0.778 198 S HN 0.458 nan 8.310 nan 0.000 0.517 199 S N 1.491 117.202 115.700 0.017 0.000 2.419 199 S HA -0.018 4.452 4.470 0.000 0.000 0.233 199 S C 1.082 175.697 174.600 0.026 0.000 1.016 199 S CA 0.748 58.959 58.200 0.019 0.000 0.974 199 S CB -0.762 62.447 63.200 0.014 0.000 0.786 199 S HN 0.694 nan 8.310 nan 0.000 0.492 200 S N -0.020 115.703 115.700 0.038 0.000 2.722 200 S HA 0.719 5.189 4.470 0.000 0.000 0.292 200 S C -0.147 174.505 174.600 0.086 0.000 1.135 200 S CA -0.626 57.606 58.200 0.053 0.000 1.003 200 S CB 0.988 64.221 63.200 0.055 0.000 1.067 200 S HN 0.662 nan 8.310 nan 0.000 0.546 201 L N 0.753 122.044 121.223 0.112 0.000 1.204 201 L HA 0.030 4.370 4.340 0.000 0.000 0.495 201 L C 0.554 177.480 176.870 0.093 0.000 0.808 201 L CA 0.026 54.963 54.840 0.161 0.000 1.711 201 L CB -1.601 40.525 42.059 0.112 0.000 1.364 201 L HN 0.845 nan 8.230 nan 0.000 0.339 202 G N -0.524 108.308 108.800 0.054 0.000 3.198 202 G HA2 0.135 4.095 3.960 0.000 0.000 0.203 202 G HA3 0.135 4.095 3.960 0.000 0.000 0.203 202 G C 0.766 175.671 174.900 0.009 0.000 1.950 202 G CA 0.802 45.919 45.100 0.028 0.000 0.798 202 G HN 0.090 nan 8.290 nan 0.000 0.720 203 T N 0.650 115.200 114.554 -0.006 0.000 3.792 203 T HA 0.348 4.698 4.350 0.000 0.000 0.233 203 T C -0.252 174.413 174.700 -0.058 0.000 0.860 203 T CA 0.141 62.227 62.100 -0.023 0.000 0.915 203 T CB -0.681 68.176 68.868 -0.018 0.000 1.216 203 T HN 0.205 nan 8.240 nan 0.000 0.664 204 Q N 1.107 120.859 119.800 -0.081 0.000 2.321 204 Q HA 0.496 4.836 4.340 0.000 0.000 0.270 204 Q C -0.618 175.152 176.000 -0.383 0.000 1.032 204 Q CA -0.389 55.289 55.803 -0.209 0.000 0.784 204 Q CB 2.308 30.956 28.738 -0.149 0.000 1.264 204 Q HN 0.196 nan 8.270 nan 0.000 0.448 205 T N 2.469 116.700 114.554 -0.538 0.000 2.823 205 T HA 0.632 4.982 4.350 0.000 0.000 0.279 205 T C -1.380 173.000 174.700 -0.533 0.000 0.998 205 T CA -0.396 61.489 62.100 -0.358 0.000 0.994 205 T CB 0.400 69.171 68.868 -0.162 0.000 0.960 205 T HN 0.321 nan 8.240 nan 0.000 0.448 206 Y N 2.869 123.233 120.300 0.106 0.000 2.322 206 Y HA 0.533 5.083 4.550 0.000 0.000 0.324 206 Y C -0.431 175.624 175.900 0.258 0.000 1.027 206 Y CA -1.160 57.053 58.100 0.189 0.000 1.179 206 Y CB 0.598 39.147 38.460 0.149 0.000 1.136 206 Y HN 0.440 nan 8.280 nan 0.000 0.449 207 I N 3.235 124.037 120.570 0.388 0.000 2.460 207 I HA 0.559 4.729 4.170 0.000 0.000 0.298 207 I C -0.074 176.092 176.117 0.081 0.000 0.989 207 I CA -0.822 60.607 61.300 0.215 0.000 1.173 207 I CB 1.178 39.229 38.000 0.085 0.000 1.338 207 I HN 0.650 nan 8.210 nan 0.000 0.456 208 c N 2.546 120.963 118.600 -0.305 0.000 2.341 208 c HA 0.674 5.244 4.570 0.000 0.000 0.338 208 c C -0.317 173.490 174.090 -0.471 0.000 1.257 208 c CA -0.808 54.977 56.329 -0.908 0.000 1.883 208 c CB -0.173 41.508 42.510 -1.382 0.000 2.334 208 c HN 0.847 nan 8.230 nan 0.000 0.524 209 N N 1.635 120.065 118.700 -0.450 0.000 2.446 209 N HA 0.601 5.341 4.740 0.000 0.000 0.265 209 N C -1.049 174.314 175.510 -0.246 0.000 0.975 209 N CA -0.409 52.485 53.050 -0.259 0.000 0.928 209 N CB 1.830 40.214 38.487 -0.172 0.000 1.160 209 N HN 0.676 nan 8.380 nan 0.000 0.495 210 V N 2.065 121.860 119.914 -0.198 0.000 2.448 210 V HA 0.482 4.602 4.120 0.000 0.000 0.295 210 V C -0.376 175.639 176.094 -0.131 0.000 1.025 210 V CA -0.801 61.391 62.300 -0.181 0.000 0.859 210 V CB 1.429 33.137 31.823 -0.192 0.000 0.988 210 V HN 0.646 nan 8.190 nan 0.000 0.431 211 N N 2.291 120.920 118.700 -0.119 0.000 2.461 211 N HA 0.281 5.021 4.740 0.000 0.000 0.284 211 N C -1.201 174.269 175.510 -0.066 0.000 1.049 211 N CA -0.446 52.555 53.050 -0.082 0.000 0.889 211 N CB 1.382 39.822 38.487 -0.078 0.000 1.365 211 N HN 0.878 nan 8.380 nan 0.000 0.499 212 H N 3.829 122.805 119.070 -0.156 0.000 2.697 212 H HA 0.240 4.796 4.556 0.000 0.000 0.270 212 H C 0.329 175.602 175.328 -0.093 0.000 1.188 212 H CA -0.223 55.728 56.048 -0.162 0.000 1.322 212 H CB 0.847 30.498 29.762 -0.184 0.000 1.405 212 H HN 0.545 nan 8.280 nan 0.000 0.502 213 K N 3.182 123.416 120.400 -0.278 0.000 2.063 213 K HA -0.088 4.232 4.320 0.000 0.000 0.208 213 K C -0.926 175.504 176.600 -0.283 0.000 1.048 213 K CA 1.366 57.519 56.287 -0.223 0.000 0.928 213 K CB -0.535 31.868 32.500 -0.161 0.000 0.713 213 K HN 0.466 nan 8.250 nan 0.000 0.442 214 P HA -0.194 nan 4.420 nan 0.000 0.216 214 P C 1.115 178.334 177.300 -0.134 0.000 1.154 214 P CA 1.704 64.610 63.100 -0.324 0.000 0.865 214 P CB -0.006 31.456 31.700 -0.397 0.000 0.789 215 S N -2.779 112.888 115.700 -0.054 0.000 2.577 215 S HA 0.108 4.578 4.470 0.000 0.000 0.219 215 S C 0.764 175.401 174.600 0.061 0.000 0.962 215 S CA -0.186 58.087 58.200 0.121 0.000 0.921 215 S CB -1.223 62.163 63.200 0.309 0.000 0.789 215 S HN 0.021 nan 8.310 nan 0.000 0.497 216 N N 1.879 120.578 118.700 -0.002 0.000 2.678 216 N HA -0.148 4.592 4.740 0.000 0.000 0.268 216 N C -1.306 174.212 175.510 0.013 0.000 1.010 216 N CA 1.090 54.134 53.050 -0.009 0.000 0.784 216 N CB -1.592 36.888 38.487 -0.012 0.000 0.905 216 N HN 0.578 nan 8.380 nan 0.000 0.552 217 T N 2.074 116.646 114.554 0.031 0.000 2.812 217 T HA 0.488 4.838 4.350 0.000 0.000 0.282 217 T C -0.012 174.682 174.700 -0.010 0.000 0.990 217 T CA -0.759 61.353 62.100 0.020 0.000 0.960 217 T CB 1.400 70.293 68.868 0.041 0.000 0.948 217 T HN 0.174 nan 8.240 nan 0.000 0.438 218 K N 1.865 122.248 120.400 -0.028 0.000 2.292 218 K HA 0.751 5.071 4.320 0.000 0.000 0.257 218 K C -1.197 175.370 176.600 -0.056 0.000 0.940 218 K CA -0.811 55.447 56.287 -0.048 0.000 0.811 218 K CB 2.226 34.700 32.500 -0.043 0.000 1.120 218 K HN 0.295 nan 8.250 nan 0.000 0.428 219 V N 2.860 122.727 119.914 -0.079 0.000 2.524 219 V HA 0.204 4.324 4.120 0.000 0.000 0.297 219 V C -0.956 175.078 176.094 -0.100 0.000 1.035 219 V CA -0.989 61.259 62.300 -0.087 0.000 0.867 219 V CB 1.748 33.506 31.823 -0.109 0.000 1.004 219 V HN 0.774 nan 8.190 nan 0.000 0.426 220 D N 3.859 124.213 120.400 -0.077 0.000 2.210 220 D HA 0.522 5.162 4.640 0.000 0.000 0.249 220 D C -0.351 175.911 176.300 -0.062 0.000 1.078 220 D CA -0.390 53.565 54.000 -0.074 0.000 0.875 220 D CB 2.598 43.368 40.800 -0.048 0.000 1.175 220 D HN 0.411 nan 8.370 nan 0.000 0.440 221 K N 1.731 122.092 120.400 -0.064 0.000 2.615 221 K HA 0.174 4.494 4.320 0.000 0.000 0.249 221 K C -1.060 175.555 176.600 0.025 0.000 0.977 221 K CA -0.689 55.583 56.287 -0.026 0.000 0.833 221 K CB 1.542 34.014 32.500 -0.048 0.000 1.208 221 K HN 0.122 nan 8.250 nan 0.000 0.443 222 K N 3.025 123.460 120.400 0.059 0.000 2.249 222 K HA 0.397 4.717 4.320 0.000 0.000 0.280 222 K C -1.020 175.666 176.600 0.144 0.000 1.033 222 K CA -0.618 55.734 56.287 0.109 0.000 0.946 222 K CB 0.923 33.473 32.500 0.084 0.000 1.005 222 K HN 0.362 nan 8.250 nan 0.000 0.469 223 V N 3.820 123.862 119.914 0.213 0.000 2.448 223 V HA 0.426 4.546 4.120 0.000 0.000 0.295 223 V C -0.490 175.721 176.094 0.196 0.000 1.025 223 V CA -0.651 61.779 62.300 0.216 0.000 0.859 223 V CB 1.437 33.434 31.823 0.291 0.000 0.988 223 V HN 0.928 nan 8.190 nan 0.000 0.431 224 E N 4.144 124.429 120.200 0.143 0.000 2.456 224 E HA 0.576 4.926 4.350 0.000 0.000 0.278 224 E C -2.555 174.098 176.600 0.089 0.000 1.034 224 E CA -1.230 55.242 56.400 0.119 0.000 0.846 224 E CB 3.116 32.877 29.700 0.101 0.000 1.460 224 E HN 0.529 nan 8.360 nan 0.000 0.463 225 P HA 0.433 nan 4.420 nan 0.000 0.332 225 P C -0.883 176.444 177.300 0.046 0.000 1.348 225 P CA -0.254 62.879 63.100 0.055 0.000 0.840 225 P CB 0.699 32.428 31.700 0.048 0.000 2.049 226 K N -1.997 118.425 120.400 0.037 0.000 2.082 226 K HA 0.674 4.994 4.320 0.000 0.000 0.242 226 K C 0.777 177.394 176.600 0.027 0.000 1.070 226 K CA -0.305 56.001 56.287 0.031 0.000 0.892 226 K CB 0.739 33.254 32.500 0.026 0.000 1.417 226 K HN 0.077 nan 8.250 nan 0.000 0.541 227 S N -1.057 114.656 115.700 0.023 0.000 2.784 227 S HA 0.149 4.619 4.470 0.000 0.000 0.266 227 S C -0.997 173.613 174.600 0.016 0.000 1.079 227 S CA -0.123 58.089 58.200 0.019 0.000 0.989 227 S CB 0.232 63.443 63.200 0.018 0.000 0.926 227 S HN 0.628 nan 8.310 nan 0.000 0.497 228 C N 2.244 121.553 119.300 0.016 0.000 1.590 228 C HA 0.300 4.760 4.460 0.000 0.000 0.220 228 C C 1.110 176.107 174.990 0.012 0.000 0.769 228 C CA 0.253 59.279 59.018 0.013 0.000 3.283 228 C CB -2.026 25.720 27.740 0.011 0.000 1.854 228 C HN 1.284 nan 8.230 nan 0.000 0.237 229 G N 0.000 108.807 108.800 0.011 0.000 5.446 229 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 229 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 229 G CA 0.000 45.106 45.100 0.010 0.000 0.502 229 G HN 0.000 nan 8.290 nan 0.000 0.925