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 2b5l_1_C DATA FIRST_RESID 16 DATA SEQUENCE LIETGLNTVE YFTSQQVTGT SSLGKNTIPP GVTGLLTNAX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXPKIAI VPADDKTVPG KPIPNPLLGL DSTPSTQTVL DATA SEQUENCE DLSGKTLPSG SYKGVKLAKF GKENLMTRFI EEPRENPXXX XXXXDFKRGR DATA SEQUENCE DTGGFHRREY SIGWVGDEVK VTEWCNPScS PITAAARRFE cTCHQCPVTC DATA SEQUENCE SECERDT 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 16 L HA 0.000 nan 4.340 nan 0.000 0.249 16 L C 0.000 176.927 176.870 0.095 0.000 1.165 16 L CA 0.000 54.874 54.840 0.056 0.000 0.813 16 L CB 0.000 42.084 42.059 0.042 0.000 0.961 17 I N 1.824 122.458 120.570 0.106 0.000 2.406 17 I HA 0.450 4.620 4.170 -0.001 0.000 0.290 17 I C -0.552 175.611 176.117 0.075 0.000 0.999 17 I CA -0.369 61.018 61.300 0.145 0.000 1.124 17 I CB 1.956 40.063 38.000 0.178 0.000 1.289 17 I HN 0.592 nan 8.210 nan 0.000 0.441 18 E N 3.776 124.009 120.200 0.055 0.000 2.343 18 E HA 0.425 4.775 4.350 -0.001 0.000 0.270 18 E C -1.102 175.481 176.600 -0.029 0.000 0.895 18 E CA -0.924 55.485 56.400 0.015 0.000 0.767 18 E CB 2.249 31.962 29.700 0.022 0.000 1.248 18 E HN 0.364 nan 8.360 nan 0.000 0.440 19 T N 1.606 116.138 114.554 -0.037 0.000 2.832 19 T HA 0.277 4.627 4.350 -0.001 0.000 0.296 19 T C 0.666 175.332 174.700 -0.056 0.000 0.968 19 T CA -0.283 61.778 62.100 -0.066 0.000 1.107 19 T CB 1.034 69.873 68.868 -0.048 0.000 0.916 19 T HN 0.596 nan 8.240 nan 0.000 0.517 20 G N 2.285 111.034 108.800 -0.086 0.000 2.418 20 G HA2 0.436 4.395 3.960 -0.001 0.000 0.276 20 G HA3 0.436 4.395 3.960 -0.001 0.000 0.276 20 G C -0.627 174.256 174.900 -0.028 0.000 1.442 20 G CA -0.395 44.665 45.100 -0.067 0.000 1.066 20 G HN 0.655 nan 8.290 nan 0.000 0.553 21 L N 0.137 121.353 121.223 -0.012 0.000 2.436 21 L HA 0.255 4.594 4.340 -0.001 0.000 0.268 21 L C 0.034 176.931 176.870 0.046 0.000 0.974 21 L CA -0.995 53.863 54.840 0.030 0.000 0.826 21 L CB 1.910 44.015 42.059 0.076 0.000 1.291 21 L HN 0.573 nan 8.230 nan 0.000 0.406 22 N N 1.601 120.326 118.700 0.041 0.000 2.138 22 N HA -0.132 4.607 4.740 -0.001 0.000 0.271 22 N C 1.217 176.764 175.510 0.061 0.000 1.272 22 N CA 0.973 54.044 53.050 0.035 0.000 0.819 22 N CB 1.148 39.650 38.487 0.024 0.000 1.052 22 N HN 0.871 nan 8.380 nan 0.000 0.479 23 T N 1.454 116.013 114.554 0.009 0.000 2.594 23 T HA -0.238 4.112 4.350 -0.001 0.000 0.266 23 T C 1.931 176.715 174.700 0.139 0.000 1.070 23 T CA 2.060 64.171 62.100 0.017 0.000 1.166 23 T CB -0.806 67.913 68.868 -0.249 0.000 0.862 23 T HN 0.308 nan 8.240 nan 0.000 0.436 24 V N 2.236 122.187 119.914 0.062 0.000 2.469 24 V HA -0.192 3.928 4.120 -0.001 0.000 0.251 24 V C 2.799 179.007 176.094 0.191 0.000 1.064 24 V CA 2.224 64.602 62.300 0.129 0.000 1.066 24 V CB -0.860 30.991 31.823 0.047 0.000 0.667 24 V HN 0.621 nan 8.190 nan 0.000 0.461 25 E N -1.201 119.086 120.200 0.144 0.000 2.150 25 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 25 E C 2.062 178.763 176.600 0.168 0.000 0.985 25 E CA 1.450 57.927 56.400 0.127 0.000 0.814 25 E CB -0.174 29.585 29.700 0.099 0.000 0.752 25 E HN 0.766 nan 8.360 nan 0.000 0.466 26 Y N 0.450 120.800 120.300 0.083 0.000 2.153 26 Y HA -0.206 4.344 4.550 -0.001 0.000 0.289 26 Y C 1.999 177.968 175.900 0.115 0.000 1.127 26 Y CA 1.163 59.313 58.100 0.084 0.000 1.131 26 Y CB -0.454 38.062 38.460 0.093 0.000 0.995 26 Y HN -0.005 nan 8.280 nan 0.000 0.505 27 F N 0.998 120.968 119.950 0.034 0.000 2.043 27 F HA -0.323 4.203 4.527 -0.000 0.000 0.297 27 F C 2.267 178.004 175.800 -0.105 0.000 1.118 27 F CA 2.681 60.645 58.000 -0.059 0.000 1.202 27 F CB -1.101 37.899 39.000 -0.001 0.000 0.965 27 F HN 0.069 nan 8.300 nan 0.000 0.482 28 T N 0.020 114.572 114.554 -0.003 0.000 2.529 28 T HA -0.273 4.076 4.350 -0.001 0.000 0.261 28 T C 2.197 176.792 174.700 -0.175 0.000 1.110 28 T CA 2.757 64.785 62.100 -0.121 0.000 1.192 28 T CB -1.050 67.828 68.868 0.016 0.000 0.864 28 T HN 0.497 nan 8.240 nan 0.000 0.407 29 S N 1.227 116.862 115.700 -0.108 0.000 2.465 29 S HA -0.186 4.283 4.470 -0.001 0.000 0.241 29 S C 2.000 176.494 174.600 -0.176 0.000 1.000 29 S CA 1.416 59.549 58.200 -0.111 0.000 0.964 29 S CB -0.564 62.604 63.200 -0.053 0.000 0.763 29 S HN 0.570 nan 8.310 nan 0.000 0.512 30 Q N 0.357 119.986 119.800 -0.284 0.000 2.311 30 Q HA 0.039 4.378 4.340 -0.001 0.000 0.203 30 Q C 2.062 177.908 176.000 -0.256 0.000 0.954 30 Q CA 0.706 56.317 55.803 -0.319 0.000 0.885 30 Q CB -0.076 28.362 28.738 -0.500 0.000 0.963 30 Q HN 0.731 nan 8.270 nan 0.000 0.471 31 Q N -0.952 118.679 119.800 -0.281 0.000 2.432 31 Q HA -0.021 4.319 4.340 -0.001 0.000 0.205 31 Q C 1.600 177.504 176.000 -0.160 0.000 0.945 31 Q CA 0.518 56.176 55.803 -0.240 0.000 0.924 31 Q CB 0.712 29.268 28.738 -0.302 0.000 1.016 31 Q HN 0.224 nan 8.270 nan 0.000 0.503 32 V N -0.536 119.293 119.914 -0.140 0.000 2.795 32 V HA 0.020 4.140 4.120 -0.001 0.000 0.243 32 V C 0.717 176.763 176.094 -0.080 0.000 1.069 32 V CA 1.001 63.243 62.300 -0.096 0.000 1.089 32 V CB 1.154 32.929 31.823 -0.080 0.000 0.756 32 V HN 0.078 nan 8.190 nan 0.000 0.471 33 T N 0.248 114.749 114.554 -0.090 0.000 2.815 33 T HA 0.412 4.762 4.350 -0.001 0.000 0.289 33 T C 1.097 175.747 174.700 -0.083 0.000 1.000 33 T CA 0.209 62.267 62.100 -0.071 0.000 0.958 33 T CB 1.475 70.309 68.868 -0.056 0.000 0.944 33 T HN 0.313 nan 8.240 nan 0.000 0.442 34 G N 2.810 111.571 108.800 -0.065 0.000 2.516 34 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.221 34 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.221 34 G C 0.760 175.627 174.900 -0.055 0.000 1.107 34 G CA 0.453 45.515 45.100 -0.063 0.000 0.747 34 G HN 0.647 nan 8.290 nan 0.000 0.567 35 T N 1.927 116.455 114.554 -0.044 0.000 2.867 35 T HA 0.336 4.685 4.350 -0.001 0.000 0.297 35 T C 0.796 175.478 174.700 -0.030 0.000 0.989 35 T CA -0.110 61.978 62.100 -0.021 0.000 1.159 35 T CB 1.139 70.004 68.868 -0.004 0.000 0.928 35 T HN 0.160 nan 8.240 nan 0.000 0.538 36 S N 1.981 117.688 115.700 0.011 0.000 2.625 36 S HA 0.542 5.012 4.470 -0.001 0.000 0.262 36 S C 0.509 175.195 174.600 0.143 0.000 1.223 36 S CA -0.970 57.268 58.200 0.063 0.000 0.993 36 S CB 0.833 64.102 63.200 0.114 0.000 1.051 36 S HN 0.802 nan 8.310 nan 0.000 0.562 37 S N -0.345 115.542 115.700 0.311 0.000 2.536 37 S HA 0.523 4.993 4.470 -0.001 0.000 0.246 37 S C -0.536 174.203 174.600 0.232 0.000 1.077 37 S CA -0.695 57.652 58.200 0.245 0.000 1.091 37 S CB -0.283 63.083 63.200 0.277 0.000 1.148 37 S HN 0.616 nan 8.310 nan 0.000 0.447 38 L N 3.237 124.529 121.223 0.116 0.000 3.383 38 L HA 0.531 4.871 4.340 -0.001 0.000 0.169 38 L C 1.584 178.467 176.870 0.023 0.000 1.161 38 L CA -0.031 54.836 54.840 0.045 0.000 0.847 38 L CB -0.533 41.561 42.059 0.058 0.000 1.514 38 L HN 0.784 nan 8.230 nan 0.000 0.582 39 G N 2.422 111.238 108.800 0.028 0.000 2.498 39 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.295 39 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.295 39 G C -0.114 174.798 174.900 0.021 0.000 0.657 39 G CA 0.861 45.971 45.100 0.017 0.000 1.702 39 G HN 0.314 nan 8.290 nan 0.000 0.369 40 K N 1.425 121.836 120.400 0.018 0.000 2.584 40 K HA 0.041 4.361 4.320 -0.001 0.000 0.260 40 K C -0.540 176.087 176.600 0.046 0.000 0.949 40 K CA -0.843 55.461 56.287 0.028 0.000 0.888 40 K CB 0.629 33.146 32.500 0.029 0.000 1.330 40 K HN 0.211 nan 8.250 nan 0.000 0.432 41 N N 3.758 122.497 118.700 0.066 0.000 2.543 41 N HA -0.005 4.734 4.740 -0.001 0.000 0.289 41 N C -0.630 174.992 175.510 0.187 0.000 1.223 41 N CA 0.406 53.537 53.050 0.134 0.000 1.080 41 N CB 0.299 38.849 38.487 0.106 0.000 1.450 41 N HN 0.647 nan 8.380 nan 0.000 0.501 42 T N -1.657 112.995 114.554 0.163 0.000 2.924 42 T HA 0.661 5.011 4.350 -0.001 0.000 0.291 42 T C 0.006 174.570 174.700 -0.226 0.000 1.045 42 T CA -0.963 61.142 62.100 0.009 0.000 1.015 42 T CB 2.169 71.010 68.868 -0.045 0.000 1.103 42 T HN 0.279 nan 8.240 nan 0.000 0.496 43 I N 2.574 122.875 120.570 -0.448 0.000 2.433 43 I HA 0.500 4.670 4.170 -0.001 0.000 0.292 43 I C -2.505 173.383 176.117 -0.383 0.000 1.001 43 I CA -3.140 57.709 61.300 -0.751 0.000 1.119 43 I CB 2.518 39.987 38.000 -0.885 0.000 1.289 43 I HN 0.490 nan 8.210 nan 0.000 0.438 44 P HA 0.175 nan 4.420 nan 0.000 0.268 44 P C -2.645 174.567 177.300 -0.146 0.000 1.205 44 P CA -1.102 61.876 63.100 -0.203 0.000 0.771 44 P CB -0.157 31.422 31.700 -0.202 0.000 0.858 45 P HA -0.047 nan 4.420 nan 0.000 0.265 45 P C 0.951 178.226 177.300 -0.041 0.000 1.193 45 P CA 1.079 64.147 63.100 -0.054 0.000 0.765 45 P CB -0.031 31.652 31.700 -0.028 0.000 0.823 46 G N 1.144 109.924 108.800 -0.034 0.000 2.176 46 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.253 46 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.253 46 G C -0.086 174.808 174.900 -0.010 0.000 0.979 46 G CA 0.025 45.114 45.100 -0.018 0.000 0.641 46 G HN 0.565 nan 8.290 nan 0.000 0.530 47 V N 1.211 121.107 119.914 -0.031 0.000 2.547 47 V HA 0.755 4.874 4.120 -0.001 0.000 0.299 47 V C 0.353 176.464 176.094 0.029 0.000 1.040 47 V CA 0.012 62.311 62.300 -0.002 0.000 0.913 47 V CB 1.832 33.602 31.823 -0.089 0.000 0.992 47 V HN 0.293 nan 8.190 nan 0.000 0.449 48 T N 2.306 116.911 114.554 0.084 0.000 2.841 48 T HA 0.443 4.793 4.350 -0.001 0.000 0.283 48 T C 0.518 175.258 174.700 0.068 0.000 1.000 48 T CA -0.321 61.813 62.100 0.056 0.000 0.977 48 T CB 1.619 70.490 68.868 0.006 0.000 0.979 48 T HN 0.969 nan 8.240 nan 0.000 0.446 49 G N 3.221 112.032 108.800 0.018 0.000 2.789 49 G HA2 0.176 4.136 3.960 -0.001 0.000 0.281 49 G HA3 0.176 4.136 3.960 -0.001 0.000 0.281 49 G C 0.590 175.333 174.900 -0.262 0.000 0.708 49 G CA -0.353 44.630 45.100 -0.194 0.000 2.067 49 G HN 0.681 nan 8.290 nan 0.000 0.554 50 L N 2.959 123.995 121.223 -0.311 0.000 3.053 50 L HA 0.243 4.583 4.340 -0.001 0.000 0.244 50 L C -0.464 176.272 176.870 -0.222 0.000 1.430 50 L CA 0.434 55.142 54.840 -0.220 0.000 1.143 50 L CB -0.820 41.142 42.059 -0.162 0.000 1.539 50 L HN 0.270 nan 8.230 nan 0.000 0.442 51 L N 0.927 122.028 121.223 -0.203 0.000 2.482 51 L HA 0.416 4.756 4.340 -0.001 0.000 0.269 51 L C -0.202 176.612 176.870 -0.095 0.000 0.967 51 L CA 0.266 55.016 54.840 -0.150 0.000 0.851 51 L CB 2.062 44.014 42.059 -0.179 0.000 1.242 51 L HN 0.110 nan 8.230 nan 0.000 0.404 52 T N 2.423 116.935 114.554 -0.070 0.000 4.734 52 T HA 0.204 4.553 4.350 -0.001 0.000 0.261 52 T C -0.512 174.168 174.700 -0.034 0.000 0.927 52 T CA -0.566 61.507 62.100 -0.046 0.000 1.109 52 T CB -0.301 68.540 68.868 -0.044 0.000 0.866 52 T HN 0.457 nan 8.240 nan 0.000 0.473 53 N N 3.199 121.879 118.700 -0.034 0.000 2.406 53 N HA 0.467 5.207 4.740 -0.001 0.000 0.274 53 N C 0.761 176.261 175.510 -0.015 0.000 1.249 53 N CA 0.664 53.700 53.050 -0.024 0.000 0.951 53 N CB 0.491 38.964 38.487 -0.024 0.000 1.241 53 N HN 0.855 nan 8.380 nan 0.000 0.485 82 K N 0.478 120.882 120.400 0.007 0.000 5.961 82 K HA -0.061 4.259 4.320 -0.001 0.000 0.797 82 K C 0.163 176.769 176.600 0.009 0.000 1.742 82 K CA 0.452 56.741 56.287 0.004 0.000 1.635 82 K CB -1.119 31.379 32.500 -0.004 0.000 2.213 82 K HN 0.304 nan 8.250 nan 0.000 0.300 83 I N 2.403 122.979 120.570 0.009 0.000 2.899 83 I HA 0.222 4.392 4.170 -0.001 0.000 0.257 83 I C 0.698 176.795 176.117 -0.034 0.000 1.115 83 I CA 0.481 61.781 61.300 -0.000 0.000 1.451 83 I CB 0.105 38.113 38.000 0.014 0.000 1.251 83 I HN 0.855 nan 8.210 nan 0.000 0.456 84 A N 1.919 124.722 122.820 -0.028 0.000 2.425 84 A HA -0.110 4.209 4.320 -0.001 0.000 0.682 84 A C -0.278 177.270 177.584 -0.059 0.000 0.148 84 A CA -0.291 51.721 52.037 -0.042 0.000 0.059 84 A CB -1.851 17.113 19.000 -0.060 0.000 3.953 84 A HN 0.331 nan 8.150 nan 0.000 0.545 85 I N 2.485 123.031 120.570 -0.040 0.000 2.556 85 I HA 0.373 4.542 4.170 -0.001 0.000 0.284 85 I C 0.452 176.532 176.117 -0.062 0.000 1.114 85 I CA -0.109 61.167 61.300 -0.040 0.000 1.418 85 I CB 1.073 39.064 38.000 -0.015 0.000 1.394 85 I HN 0.503 nan 8.210 nan 0.000 0.552 86 V N 7.466 127.335 119.914 -0.074 0.000 2.925 86 V HA 0.360 4.479 4.120 -0.001 0.000 0.311 86 V C -2.387 173.676 176.094 -0.052 0.000 1.104 86 V CA -1.773 60.466 62.300 -0.101 0.000 0.954 86 V CB 2.304 34.027 31.823 -0.168 0.000 1.022 86 V HN 0.568 nan 8.190 nan 0.000 0.427 87 P HA 0.201 nan 4.420 nan 0.000 0.271 87 P C 0.504 177.812 177.300 0.013 0.000 1.216 87 P CA 0.126 63.234 63.100 0.013 0.000 0.771 87 P CB 0.949 32.681 31.700 0.052 0.000 0.864 88 A N 2.660 125.489 122.820 0.015 0.000 1.892 88 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 88 A C 1.089 178.698 177.584 0.042 0.000 1.188 88 A CA 1.873 53.920 52.037 0.016 0.000 0.631 88 A CB -0.610 18.395 19.000 0.009 0.000 0.822 88 A HN 0.586 nan 8.150 nan 0.000 0.447 89 D N -3.226 117.211 120.400 0.062 0.000 2.867 89 D HA 0.470 5.109 4.640 -0.001 0.000 0.308 89 D C -2.039 174.341 176.300 0.132 0.000 1.202 89 D CA -0.213 53.848 54.000 0.101 0.000 1.035 89 D CB 1.632 42.473 40.800 0.069 0.000 1.427 89 D HN -0.006 nan 8.370 nan 0.000 0.570 90 D N 0.143 120.645 120.400 0.170 0.000 2.349 90 D HA 0.120 4.760 4.640 -0.001 0.000 0.224 90 D C -0.193 176.222 176.300 0.192 0.000 1.323 90 D CA -0.220 53.881 54.000 0.168 0.000 0.917 90 D CB 0.591 41.495 40.800 0.173 0.000 1.524 90 D HN 0.033 nan 8.370 nan 0.000 0.505 91 K N 1.082 121.554 120.400 0.119 0.000 2.525 91 K HA 0.038 4.358 4.320 -0.001 0.000 0.192 91 K C 1.382 178.040 176.600 0.097 0.000 1.029 91 K CA 0.325 56.672 56.287 0.100 0.000 1.029 91 K CB 0.085 32.620 32.500 0.059 0.000 0.814 91 K HN 0.422 nan 8.250 nan 0.000 0.503 92 T N 0.903 115.514 114.554 0.094 0.000 2.720 92 T HA -0.068 4.282 4.350 -0.001 0.000 0.268 92 T C 0.932 175.677 174.700 0.076 0.000 1.037 92 T CA 0.840 62.980 62.100 0.066 0.000 1.144 92 T CB 0.177 69.070 68.868 0.042 0.000 0.864 92 T HN -0.102 nan 8.240 nan 0.000 0.444 93 V N 2.559 122.548 119.914 0.125 0.000 2.483 93 V HA 0.363 4.483 4.120 -0.001 0.000 0.295 93 V C -2.272 173.973 176.094 0.251 0.000 1.035 93 V CA -2.238 60.154 62.300 0.153 0.000 0.896 93 V CB 1.516 33.397 31.823 0.096 0.000 0.986 93 V HN 0.114 nan 8.190 nan 0.000 0.447 94 P HA 0.508 nan 4.420 nan 0.000 0.271 94 P C -0.045 177.354 177.300 0.165 0.000 1.233 94 P CA 0.212 63.392 63.100 0.134 0.000 0.789 94 P CB 0.623 32.374 31.700 0.086 0.000 0.951 95 G N 0.161 108.978 108.800 0.029 0.000 2.088 95 G HA2 0.063 4.023 3.960 -0.001 0.000 0.222 95 G HA3 0.063 4.023 3.960 -0.001 0.000 0.222 95 G C -1.378 173.409 174.900 -0.189 0.000 1.690 95 G CA -0.896 44.149 45.100 -0.093 0.000 0.923 95 G HN 0.330 nan 8.290 nan 0.000 0.730 96 K N 3.655 123.958 120.400 -0.162 0.000 2.368 96 K HA 0.319 4.638 4.320 -0.001 0.000 0.282 96 K C -1.925 174.523 176.600 -0.254 0.000 1.035 96 K CA -1.184 54.999 56.287 -0.173 0.000 0.973 96 K CB 1.386 33.803 32.500 -0.137 0.000 0.957 96 K HN 0.354 nan 8.250 nan 0.000 0.474 97 P HA 0.041 nan 4.420 nan 0.000 0.272 97 P C -0.358 176.757 177.300 -0.308 0.000 1.223 97 P CA -0.156 62.786 63.100 -0.264 0.000 0.784 97 P CB 0.609 32.198 31.700 -0.184 0.000 0.923 98 I N 3.863 124.195 120.570 -0.397 0.000 2.396 98 I HA 0.161 4.331 4.170 -0.001 0.000 0.289 98 I C -1.417 174.526 176.117 -0.290 0.000 1.056 98 I CA -2.360 58.651 61.300 -0.483 0.000 1.365 98 I CB -0.118 37.387 38.000 -0.825 0.000 1.407 98 I HN 0.246 nan 8.210 nan 0.000 0.509 99 P HA -0.018 nan 4.420 nan 0.000 0.267 99 P C -0.026 177.203 177.300 -0.119 0.000 1.200 99 P CA -0.334 62.678 63.100 -0.147 0.000 0.772 99 P CB 0.615 32.242 31.700 -0.121 0.000 0.855 100 N N 3.056 121.705 118.700 -0.085 0.000 2.356 100 N HA -0.058 4.682 4.740 -0.001 0.000 0.252 100 N C -1.503 173.984 175.510 -0.038 0.000 1.241 100 N CA -0.817 52.198 53.050 -0.059 0.000 0.861 100 N CB 0.283 38.740 38.487 -0.050 0.000 1.075 100 N HN 0.182 nan 8.380 nan 0.000 0.461 101 P HA -0.116 nan 4.420 nan 0.000 0.213 101 P C 1.640 178.954 177.300 0.022 0.000 1.170 101 P CA 1.295 64.407 63.100 0.020 0.000 0.898 101 P CB 0.141 31.880 31.700 0.066 0.000 0.787 102 L N -1.068 120.173 121.223 0.030 0.000 2.010 102 L HA -0.230 4.110 4.340 -0.001 0.000 0.219 102 L C 2.346 179.225 176.870 0.015 0.000 1.077 102 L CA 1.577 56.437 54.840 0.033 0.000 0.773 102 L CB -1.537 40.543 42.059 0.034 0.000 0.892 102 L HN -0.045 nan 8.230 nan 0.000 0.436 103 L N 0.492 121.714 121.223 -0.001 0.000 2.661 103 L HA -0.129 4.211 4.340 -0.001 0.000 0.236 103 L C 1.506 178.371 176.870 -0.009 0.000 1.176 103 L CA 0.580 55.414 54.840 -0.010 0.000 0.836 103 L CB -1.582 40.462 42.059 -0.024 0.000 0.960 103 L HN 0.582 nan 8.230 nan 0.000 0.455 104 G N 0.742 109.540 108.800 -0.003 0.000 2.441 104 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.298 104 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.298 104 G C 0.461 175.354 174.900 -0.012 0.000 0.949 104 G CA 0.475 45.575 45.100 -0.002 0.000 1.072 104 G HN 0.328 nan 8.290 nan 0.000 0.512 105 L N -1.296 119.912 121.223 -0.025 0.000 2.945 105 L HA 0.550 4.889 4.340 -0.001 0.000 0.171 105 L C 0.733 177.579 176.870 -0.039 0.000 1.669 105 L CA -0.739 54.081 54.840 -0.033 0.000 1.963 105 L CB 0.209 42.241 42.059 -0.045 0.000 2.719 105 L HN 0.046 nan 8.230 nan 0.000 0.570 106 D N -1.432 118.937 120.400 -0.051 0.000 2.181 106 D HA 0.428 5.068 4.640 -0.001 0.000 0.248 106 D C -0.259 175.991 176.300 -0.084 0.000 1.020 106 D CA 0.151 54.117 54.000 -0.055 0.000 0.891 106 D CB 1.507 42.279 40.800 -0.048 0.000 1.187 106 D HN 0.469 nan 8.370 nan 0.000 0.443 107 S N -1.490 114.162 115.700 -0.081 0.000 2.551 107 S HA -0.032 4.438 4.470 -0.001 0.000 0.236 107 S C 1.316 175.869 174.600 -0.078 0.000 0.915 107 S CA 0.319 58.449 58.200 -0.118 0.000 1.525 107 S CB -0.601 62.504 63.200 -0.159 0.000 1.256 107 S HN 0.516 nan 8.310 nan 0.000 0.641 108 T N 1.669 116.197 114.554 -0.044 0.000 5.951 108 T HA -0.246 4.103 4.350 -0.001 0.000 0.211 108 T C -1.857 172.842 174.700 -0.002 0.000 1.678 108 T CA 2.113 64.202 62.100 -0.019 0.000 1.334 108 T CB -3.510 65.348 68.868 -0.017 0.000 1.503 108 T HN 0.516 nan 8.240 nan 0.000 0.582 109 P HA 0.367 nan 4.420 nan 0.000 0.252 109 P C -0.212 177.122 177.300 0.057 0.000 1.635 109 P CA 0.715 63.832 63.100 0.029 0.000 1.206 109 P CB -0.723 30.994 31.700 0.029 0.000 1.911 110 S N 0.583 116.319 115.700 0.059 0.000 2.611 110 S HA 0.449 4.918 4.470 -0.001 0.000 0.270 110 S C -0.988 173.657 174.600 0.075 0.000 1.131 110 S CA -0.710 57.549 58.200 0.097 0.000 0.826 110 S CB 1.173 64.417 63.200 0.073 0.000 1.095 110 S HN 0.058 nan 8.310 nan 0.000 0.461 111 T N 2.440 117.048 114.554 0.091 0.000 2.823 111 T HA 0.586 4.935 4.350 -0.001 0.000 0.279 111 T C -1.158 173.597 174.700 0.092 0.000 0.998 111 T CA -0.571 61.577 62.100 0.079 0.000 0.994 111 T CB 1.401 70.316 68.868 0.078 0.000 0.960 111 T HN 0.539 nan 8.240 nan 0.000 0.448 112 Q N 2.103 121.948 119.800 0.075 0.000 2.271 112 Q HA 0.488 4.827 4.340 -0.001 0.000 0.258 112 Q C -0.439 175.608 176.000 0.079 0.000 0.936 112 Q CA -0.279 55.570 55.803 0.076 0.000 0.909 112 Q CB 1.864 30.634 28.738 0.053 0.000 1.253 112 Q HN 0.547 nan 8.270 nan 0.000 0.440 113 T N 1.674 116.283 114.554 0.092 0.000 2.841 113 T HA 0.599 4.949 4.350 -0.001 0.000 0.283 113 T C -0.570 174.171 174.700 0.068 0.000 1.000 113 T CA -0.473 61.675 62.100 0.080 0.000 0.977 113 T CB 1.330 70.253 68.868 0.091 0.000 0.979 113 T HN 0.260 nan 8.240 nan 0.000 0.446 114 V N 4.579 124.523 119.914 0.050 0.000 2.531 114 V HA 0.643 4.762 4.120 -0.001 0.000 0.301 114 V C -0.827 175.283 176.094 0.026 0.000 1.034 114 V CA -0.916 61.409 62.300 0.042 0.000 0.865 114 V CB 1.881 33.725 31.823 0.036 0.000 0.995 114 V HN 0.643 nan 8.190 nan 0.000 0.424 115 L N 3.753 124.987 121.223 0.018 0.000 2.438 115 L HA 0.653 4.992 4.340 -0.001 0.000 0.270 115 L C -1.629 175.234 176.870 -0.012 0.000 0.972 115 L CA -0.138 54.700 54.840 -0.003 0.000 0.831 115 L CB 1.972 44.019 42.059 -0.020 0.000 1.273 115 L HN 0.877 nan 8.230 nan 0.000 0.405 116 D N 4.473 124.864 120.400 -0.015 0.000 2.454 116 D HA 0.273 4.912 4.640 -0.001 0.000 0.225 116 D C 1.349 177.629 176.300 -0.033 0.000 1.081 116 D CA -0.387 53.600 54.000 -0.021 0.000 0.864 116 D CB 0.835 41.629 40.800 -0.010 0.000 1.040 116 D HN 0.581 nan 8.370 nan 0.000 0.517 117 L N 2.264 123.455 121.223 -0.053 0.000 2.189 117 L HA -0.183 4.157 4.340 -0.001 0.000 0.214 117 L C 1.931 178.774 176.870 -0.046 0.000 1.097 117 L CA 1.317 56.119 54.840 -0.063 0.000 0.764 117 L CB -0.502 41.501 42.059 -0.094 0.000 0.900 117 L HN 0.440 nan 8.230 nan 0.000 0.436 118 S N -1.077 114.601 115.700 -0.037 0.000 2.631 118 S HA 0.316 4.786 4.470 -0.001 0.000 0.217 118 S C 1.101 175.691 174.600 -0.017 0.000 0.958 118 S CA 0.041 58.224 58.200 -0.027 0.000 0.920 118 S CB -0.112 63.074 63.200 -0.024 0.000 0.776 118 S HN 0.573 nan 8.310 nan 0.000 0.517 119 G N 2.166 110.957 108.800 -0.015 0.000 2.697 119 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.240 119 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.240 119 G C 0.255 175.153 174.900 -0.004 0.000 1.346 119 G CA -0.008 45.088 45.100 -0.007 0.000 0.887 119 G HN 0.488 nan 8.290 nan 0.000 0.569 120 K N -2.989 117.411 120.400 -0.000 0.000 3.578 120 K HA -0.199 4.120 4.320 -0.001 0.000 0.270 120 K C 0.554 177.156 176.600 0.003 0.000 1.003 120 K CA 2.231 58.519 56.287 0.001 0.000 1.128 120 K CB -1.931 30.568 32.500 -0.001 0.000 1.341 120 K HN 1.826 nan 8.250 nan 0.000 0.499 121 T N 0.132 114.688 114.554 0.004 0.000 2.921 121 T HA 0.574 4.923 4.350 -0.001 0.000 0.297 121 T C 0.046 174.752 174.700 0.009 0.000 1.013 121 T CA -0.993 61.111 62.100 0.007 0.000 0.990 121 T CB 2.032 70.903 68.868 0.006 0.000 1.023 121 T HN 0.108 nan 8.240 nan 0.000 0.447 122 L N 3.337 124.567 121.223 0.012 0.000 2.559 122 L HA 0.234 4.573 4.340 -0.001 0.000 0.274 122 L C -1.876 175.004 176.870 0.017 0.000 1.205 122 L CA -1.345 53.504 54.840 0.016 0.000 0.907 122 L CB -0.350 41.719 42.059 0.018 0.000 1.153 122 L HN 0.429 nan 8.230 nan 0.000 0.490 123 P HA 0.219 nan 4.420 nan 0.000 0.274 123 P C -1.021 176.294 177.300 0.025 0.000 1.237 123 P CA -0.412 62.698 63.100 0.016 0.000 0.793 123 P CB 1.158 32.865 31.700 0.011 0.000 0.977 124 S N -0.710 115.007 115.700 0.028 0.000 2.533 124 S HA 0.822 5.292 4.470 -0.001 0.000 0.271 124 S C -0.157 174.469 174.600 0.044 0.000 1.143 124 S CA 0.012 58.233 58.200 0.036 0.000 0.891 124 S CB 1.662 64.882 63.200 0.033 0.000 1.105 124 S HN 0.905 nan 8.310 nan 0.000 0.468 125 G N 1.750 110.581 108.800 0.051 0.000 2.178 125 G HA2 0.285 4.244 3.960 -0.001 0.000 0.147 125 G HA3 0.285 4.244 3.960 -0.001 0.000 0.147 125 G C -0.406 174.539 174.900 0.075 0.000 1.245 125 G CA 0.041 45.180 45.100 0.064 0.000 1.275 125 G HN 2.169 nan 8.290 nan 0.000 0.491 126 S N -0.777 114.977 115.700 0.090 0.000 2.532 126 S HA 0.616 5.086 4.470 -0.001 0.000 0.301 126 S C 0.706 175.374 174.600 0.114 0.000 1.083 126 S CA 0.481 58.750 58.200 0.115 0.000 1.025 126 S CB 2.254 65.537 63.200 0.139 0.000 1.056 126 S HN 1.679 nan 8.310 nan 0.000 0.494 127 Y N 2.916 123.225 120.300 0.015 0.000 2.002 127 Y HA -0.258 4.292 4.550 -0.001 0.000 0.268 127 Y C 2.115 177.992 175.900 -0.039 0.000 1.177 127 Y CA 2.423 60.515 58.100 -0.014 0.000 1.111 127 Y CB -0.465 37.982 38.460 -0.021 0.000 0.952 127 Y HN 0.805 nan 8.280 nan 0.000 0.491 128 K N -0.420 119.952 120.400 -0.047 0.000 2.103 128 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 128 K C 2.329 178.765 176.600 -0.273 0.000 1.048 128 K CA 1.097 57.244 56.287 -0.234 0.000 0.930 128 K CB -0.777 31.697 32.500 -0.043 0.000 0.716 128 K HN 0.584 nan 8.250 nan 0.000 0.444 129 G N 1.145 109.920 108.800 -0.041 0.000 2.459 129 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 129 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 129 G C 1.581 176.423 174.900 -0.097 0.000 1.183 129 G CA 0.911 46.019 45.100 0.013 0.000 0.776 129 G HN 0.114 nan 8.290 nan 0.000 0.552 130 V N 0.772 120.615 119.914 -0.117 0.000 2.407 130 V HA -0.117 4.002 4.120 -0.001 0.000 0.248 130 V C 2.857 178.817 176.094 -0.224 0.000 1.055 130 V CA 1.779 63.998 62.300 -0.135 0.000 1.049 130 V CB -0.316 31.442 31.823 -0.109 0.000 0.662 130 V HN 0.169 nan 8.190 nan 0.000 0.455 131 K N 0.160 120.332 120.400 -0.379 0.000 2.026 131 K HA -0.053 4.266 4.320 -0.001 0.000 0.208 131 K C 2.085 178.482 176.600 -0.337 0.000 1.048 131 K CA 1.421 57.451 56.287 -0.429 0.000 0.929 131 K CB -0.641 31.465 32.500 -0.657 0.000 0.713 131 K HN 0.392 nan 8.250 nan 0.000 0.439 132 L N 0.426 121.397 121.223 -0.419 0.000 2.109 132 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 132 L C 2.506 179.235 176.870 -0.235 0.000 1.086 132 L CA 0.944 55.486 54.840 -0.497 0.000 0.760 132 L CB -0.559 41.012 42.059 -0.813 0.000 0.910 132 L HN 0.076 nan 8.230 nan 0.000 0.437 133 A N 0.378 123.114 122.820 -0.142 0.000 1.917 133 A HA -0.304 4.016 4.320 -0.001 0.000 0.219 133 A C 2.361 179.906 177.584 -0.066 0.000 1.182 133 A CA 2.322 54.341 52.037 -0.030 0.000 0.633 133 A CB -0.449 18.538 19.000 -0.021 0.000 0.819 133 A HN 0.349 nan 8.150 nan 0.000 0.448 134 K N -1.561 118.779 120.400 -0.099 0.000 1.973 134 K HA -0.115 4.205 4.320 -0.001 0.000 0.210 134 K C 1.775 178.319 176.600 -0.095 0.000 1.045 134 K CA 1.567 57.788 56.287 -0.109 0.000 0.937 134 K CB -0.447 31.995 32.500 -0.096 0.000 0.721 134 K HN 0.314 nan 8.250 nan 0.000 0.438 135 F N 1.211 121.060 119.950 -0.170 0.000 2.225 135 F HA -0.150 4.376 4.527 -0.001 0.000 0.302 135 F C 1.619 177.416 175.800 -0.004 0.000 1.068 135 F CA 1.839 59.768 58.000 -0.117 0.000 1.327 135 F CB -0.494 38.392 39.000 -0.190 0.000 1.043 135 F HN 0.195 nan 8.300 nan 0.000 0.506 136 G N -0.001 108.819 108.800 0.032 0.000 2.404 136 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.213 136 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.213 136 G C 1.747 176.697 174.900 0.083 0.000 1.189 136 G CA 0.510 45.764 45.100 0.257 0.000 0.796 136 G HN 0.163 nan 8.290 nan 0.000 0.532 137 K N 1.122 121.315 120.400 -0.344 0.000 2.020 137 K HA -0.128 4.192 4.320 -0.001 0.000 0.212 137 K C 2.387 178.711 176.600 -0.461 0.000 1.050 137 K CA 1.690 57.440 56.287 -0.895 0.000 0.929 137 K CB -0.484 31.572 32.500 -0.741 0.000 0.714 137 K HN 0.454 nan 8.250 nan 0.000 0.443 138 E N 0.731 120.731 120.200 -0.332 0.000 2.118 138 E HA -0.116 4.233 4.350 -0.001 0.000 0.195 138 E C 0.404 176.864 176.600 -0.235 0.000 0.992 138 E CA 0.669 56.906 56.400 -0.273 0.000 0.804 138 E CB -0.133 29.409 29.700 -0.263 0.000 0.741 138 E HN 0.393 nan 8.360 nan 0.000 0.458 139 N N 0.902 119.425 118.700 -0.295 0.000 2.430 139 N HA 0.164 4.904 4.740 -0.001 0.000 0.298 139 N C -0.491 175.020 175.510 0.001 0.000 1.130 139 N CA -0.466 52.457 53.050 -0.211 0.000 0.894 139 N CB 1.843 40.065 38.487 -0.441 0.000 1.209 139 N HN -0.053 nan 8.380 nan 0.000 0.503 140 L N 1.919 123.180 121.223 0.063 0.000 2.437 140 L HA 0.304 4.644 4.340 -0.001 0.000 0.243 140 L C -0.669 176.284 176.870 0.138 0.000 1.346 140 L CA 0.448 55.397 54.840 0.183 0.000 1.233 140 L CB -0.819 41.315 42.059 0.125 0.000 1.436 140 L HN 0.417 nan 8.230 nan 0.000 0.416 141 M N 1.146 120.874 119.600 0.213 0.000 2.464 141 M HA 0.379 4.858 4.480 -0.001 0.000 0.308 141 M C 0.683 177.108 176.300 0.208 0.000 1.127 141 M CA -0.307 55.069 55.300 0.128 0.000 0.913 141 M CB 2.241 34.917 32.600 0.126 0.000 1.689 141 M HN 0.369 nan 8.290 nan 0.000 0.445 142 T N -2.109 112.452 114.554 0.011 0.000 3.087 142 T HA 0.381 4.730 4.350 -0.001 0.000 0.283 142 T C 0.281 175.036 174.700 0.090 0.000 0.956 142 T CA -0.422 61.716 62.100 0.062 0.000 0.894 142 T CB 0.444 69.231 68.868 -0.135 0.000 1.160 142 T HN 0.458 nan 8.240 nan 0.000 0.532 143 R N 0.717 121.137 120.500 -0.133 0.000 2.534 143 R HA 0.737 5.077 4.340 -0.001 0.000 0.301 143 R C -1.798 174.257 176.300 -0.409 0.000 0.961 143 R CA -0.991 55.053 56.100 -0.093 0.000 0.871 143 R CB 1.240 31.489 30.300 -0.085 0.000 1.170 143 R HN 0.264 nan 8.270 nan 0.000 0.446 144 F N 2.289 122.318 119.950 0.132 0.000 2.578 144 F HA 0.515 5.042 4.527 -0.001 0.000 0.311 144 F C -0.091 175.793 175.800 0.140 0.000 1.094 144 F CA -0.893 57.173 58.000 0.109 0.000 0.923 144 F CB 1.726 40.753 39.000 0.045 0.000 1.230 144 F HN 0.105 nan 8.300 nan 0.000 0.450 145 I N 1.788 122.497 120.570 0.232 0.000 2.785 145 I HA 0.432 4.602 4.170 -0.001 0.000 0.302 145 I C -0.851 175.350 176.117 0.139 0.000 1.069 145 I CA -1.056 60.318 61.300 0.123 0.000 1.045 145 I CB 2.053 40.051 38.000 -0.003 0.000 1.236 145 I HN 0.671 nan 8.210 nan 0.000 0.429 146 E N 4.026 124.288 120.200 0.103 0.000 2.334 146 E HA 0.310 4.660 4.350 -0.001 0.000 0.280 146 E C -1.495 175.126 176.600 0.035 0.000 0.899 146 E CA -0.379 56.070 56.400 0.082 0.000 0.813 146 E CB 1.316 31.102 29.700 0.144 0.000 1.318 146 E HN 0.568 nan 8.360 nan 0.000 0.399 147 E N 4.665 124.870 120.200 0.008 0.000 2.134 147 E HA 0.326 4.675 4.350 -0.001 0.000 0.278 147 E C -2.267 174.313 176.600 -0.034 0.000 0.959 147 E CA -1.938 54.452 56.400 -0.016 0.000 0.783 147 E CB 1.420 31.101 29.700 -0.030 0.000 1.095 147 E HN 0.354 nan 8.360 nan 0.000 0.399 148 P HA -0.128 nan 4.420 nan 0.000 0.273 148 P C 0.584 177.835 177.300 -0.081 0.000 1.237 148 P CA 0.063 63.138 63.100 -0.042 0.000 0.813 148 P CB 0.681 32.364 31.700 -0.028 0.000 0.930 149 R N 0.496 120.959 120.500 -0.062 0.000 2.082 149 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 149 R C 0.557 176.788 176.300 -0.115 0.000 1.136 149 R CA 1.412 57.471 56.100 -0.068 0.000 0.935 149 R CB -0.567 29.710 30.300 -0.039 0.000 0.842 149 R HN 0.614 nan 8.270 nan 0.000 0.430 150 E N 2.059 122.174 120.200 -0.142 0.000 2.127 150 E HA 0.046 4.396 4.350 -0.001 0.000 0.295 150 E C -0.796 175.513 176.600 -0.483 0.000 1.155 150 E CA 0.054 56.330 56.400 -0.207 0.000 1.201 150 E CB -0.224 29.420 29.700 -0.094 0.000 1.083 150 E HN 0.224 nan 8.360 nan 0.000 0.472 151 N N 2.939 121.432 118.700 -0.345 0.000 2.554 151 N HA 0.208 4.947 4.740 -0.001 0.000 0.271 151 N C -2.366 173.039 175.510 -0.174 0.000 1.081 151 N CA -0.883 51.942 53.050 -0.375 0.000 0.994 151 N CB 1.633 39.897 38.487 -0.372 0.000 1.641 151 N HN 0.200 nan 8.380 nan 0.000 0.511 161 F N 0.160 120.098 119.950 -0.019 0.000 2.765 161 F HA 0.583 5.110 4.527 -0.001 0.000 0.313 161 F C -1.190 174.595 175.800 -0.026 0.000 1.136 161 F CA -0.535 57.451 58.000 -0.025 0.000 0.952 161 F CB 1.700 40.685 39.000 -0.026 0.000 1.268 161 F HN 0.437 nan 8.300 nan 0.000 0.441 162 K N 2.517 122.260 120.400 -1.094 0.000 2.595 162 K HA 0.151 4.470 4.320 -0.001 0.000 0.113 162 K C -0.779 175.407 176.600 -0.690 0.000 1.480 162 K CA -0.124 55.649 56.287 -0.857 0.000 1.012 162 K CB -0.452 31.835 32.500 -0.354 0.000 1.477 162 K HN 0.652 nan 8.250 nan 0.000 0.347 163 R N -0.333 119.719 120.500 -0.746 0.000 2.505 163 R HA 0.247 4.587 4.340 -0.001 0.000 0.274 163 R C 1.106 177.285 176.300 -0.202 0.000 0.955 163 R CA 2.310 58.277 56.100 -0.222 0.000 1.109 163 R CB 0.213 30.591 30.300 0.130 0.000 0.890 163 R HN 0.552 nan 8.270 nan 0.000 0.415 164 G N 1.847 110.586 108.800 -0.102 0.000 4.169 164 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.120 164 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.120 164 G C 0.317 175.186 174.900 -0.053 0.000 1.133 164 G CA -0.218 44.828 45.100 -0.091 0.000 1.098 164 G HN 0.472 nan 8.290 nan 0.000 0.379 165 R N 0.429 120.902 120.500 -0.046 0.000 2.444 165 R HA 0.312 4.651 4.340 -0.001 0.000 0.201 165 R C 1.665 177.964 176.300 -0.001 0.000 0.861 165 R CA 1.021 57.104 56.100 -0.029 0.000 1.034 165 R CB -0.064 30.214 30.300 -0.036 0.000 1.347 165 R HN 0.343 nan 8.270 nan 0.000 0.659 166 D N -0.144 120.249 120.400 -0.011 0.000 2.117 166 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 166 D C 1.189 177.508 176.300 0.032 0.000 0.987 166 D CA 1.944 55.945 54.000 0.002 0.000 0.829 166 D CB -0.047 40.741 40.800 -0.020 0.000 0.961 166 D HN 0.335 nan 8.370 nan 0.000 0.460 167 T N -2.508 112.065 114.554 0.031 0.000 3.105 167 T HA 0.373 4.723 4.350 -0.001 0.000 0.253 167 T C 1.014 175.804 174.700 0.151 0.000 1.047 167 T CA -0.353 61.789 62.100 0.070 0.000 0.944 167 T CB 0.190 69.077 68.868 0.033 0.000 1.016 167 T HN 0.093 nan 8.240 nan 0.000 0.544 168 G N 0.021 108.897 108.800 0.127 0.000 2.621 168 G HA2 0.461 4.421 3.960 -0.001 0.000 0.271 168 G HA3 0.461 4.421 3.960 -0.001 0.000 0.271 168 G C 0.965 175.965 174.900 0.167 0.000 1.236 168 G CA -0.226 44.959 45.100 0.141 0.000 0.958 168 G HN 1.136 nan 8.290 nan 0.000 0.512 169 G N -2.486 106.323 108.800 0.015 0.000 2.144 169 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.218 169 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.218 169 G C -0.013 174.446 174.900 -0.735 0.000 0.988 169 G CA 0.422 45.320 45.100 -0.337 0.000 0.659 169 G HN 0.771 nan 8.290 nan 0.000 0.522 170 F N -1.231 118.715 119.950 -0.007 0.000 3.129 170 F HA 0.715 5.241 4.527 -0.001 0.000 0.326 170 F C 0.324 176.176 175.800 0.087 0.000 1.202 170 F CA -1.129 56.848 58.000 -0.039 0.000 0.929 170 F CB 0.830 39.827 39.000 -0.005 0.000 1.473 170 F HN 0.042 nan 8.300 nan 0.000 0.512 171 H N -0.326 118.888 119.070 0.240 0.000 2.622 171 H HA 0.586 5.141 4.556 -0.001 0.000 0.363 171 H C -1.112 174.253 175.328 0.062 0.000 1.151 171 H CA -1.138 54.976 56.048 0.110 0.000 1.184 171 H CB 2.597 32.401 29.762 0.070 0.000 1.643 171 H HN 0.267 nan 8.280 nan 0.000 0.531 172 R N 2.641 123.210 120.500 0.115 0.000 2.476 172 R HA 0.284 4.623 4.340 -0.001 0.000 0.305 172 R C -1.049 175.169 176.300 -0.136 0.000 0.965 172 R CA -1.024 55.077 56.100 0.001 0.000 0.867 172 R CB 1.246 31.547 30.300 0.002 0.000 1.176 172 R HN 0.520 nan 8.270 nan 0.000 0.447 173 R N 2.860 123.268 120.500 -0.154 0.000 2.351 173 R HA 0.100 4.439 4.340 -0.001 0.000 0.318 173 R C -0.587 175.416 176.300 -0.494 0.000 1.055 173 R CA 0.425 56.336 56.100 -0.316 0.000 0.968 173 R CB 0.449 30.651 30.300 -0.162 0.000 0.974 173 R HN 0.540 nan 8.270 nan 0.000 0.439 174 E N 3.621 123.264 120.200 -0.927 0.000 2.222 174 E HA 0.279 4.629 4.350 -0.001 0.000 0.267 174 E C -0.857 175.173 176.600 -0.949 0.000 0.963 174 E CA -0.697 55.085 56.400 -1.029 0.000 0.837 174 E CB 1.786 30.287 29.700 -1.998 0.000 1.183 174 E HN 0.452 nan 8.360 nan 0.000 0.403 175 Y N -0.376 119.813 120.300 -0.185 0.000 2.386 175 Y HA 0.249 4.798 4.550 -0.001 0.000 0.334 175 Y C -0.088 175.996 175.900 0.307 0.000 1.002 175 Y CA -0.590 57.595 58.100 0.141 0.000 1.068 175 Y CB 2.419 40.990 38.460 0.185 0.000 1.203 175 Y HN 0.239 nan 8.280 nan 0.000 0.443 176 S N 3.877 119.896 115.700 0.531 0.000 2.473 176 S HA 0.773 5.242 4.470 -0.001 0.000 0.307 176 S C -1.023 173.755 174.600 0.298 0.000 1.094 176 S CA -0.438 57.991 58.200 0.382 0.000 1.070 176 S CB 0.444 63.835 63.200 0.318 0.000 1.019 176 S HN 0.436 nan 8.310 nan 0.000 0.480 177 I N 2.397 123.112 120.570 0.242 0.000 2.545 177 I HA 0.635 4.804 4.170 -0.001 0.000 0.292 177 I C 0.534 176.724 176.117 0.122 0.000 1.040 177 I CA -0.287 61.163 61.300 0.251 0.000 1.068 177 I CB 2.018 40.263 38.000 0.407 0.000 1.251 177 I HN 0.646 nan 8.210 nan 0.000 0.424 178 G N 3.278 112.206 108.800 0.213 0.000 2.453 178 G HA2 0.507 4.466 3.960 -0.001 0.000 0.323 178 G HA3 0.507 4.466 3.960 -0.001 0.000 0.323 178 G C -0.693 174.556 174.900 0.582 0.000 1.198 178 G CA -0.518 44.686 45.100 0.172 0.000 0.959 178 G HN 0.628 nan 8.290 nan 0.000 0.482 179 W N -0.208 121.104 121.300 0.022 0.000 1.979 179 W HA 0.372 5.031 4.660 -0.000 0.000 0.635 179 W C 0.490 177.014 176.519 0.008 0.000 1.501 179 W CA -0.314 57.038 57.345 0.012 0.000 0.971 179 W CB 0.032 29.495 29.460 0.006 0.000 3.377 179 W HN 0.417 nan 8.180 nan 0.000 0.736 180 V N 1.935 122.042 119.914 0.322 0.000 6.865 180 V HA -0.139 3.981 4.120 -0.001 0.000 0.364 180 V C 0.433 176.577 176.094 0.084 0.000 0.399 180 V CA 0.906 63.298 62.300 0.153 0.000 0.768 180 V CB -2.108 29.782 31.823 0.111 0.000 0.415 180 V HN 1.136 nan 8.190 nan 0.000 1.031 181 G N 0.966 109.801 108.800 0.058 0.000 4.163 181 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.300 181 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.300 181 G C 0.209 175.066 174.900 -0.072 0.000 1.488 181 G CA 1.121 46.217 45.100 -0.008 0.000 1.052 181 G HN 0.700 nan 8.290 nan 0.000 0.687 182 D N 1.009 121.376 120.400 -0.053 0.000 2.473 182 D HA 0.252 4.892 4.640 -0.001 0.000 0.230 182 D C 0.855 177.118 176.300 -0.061 0.000 1.097 182 D CA 0.577 54.533 54.000 -0.073 0.000 0.861 182 D CB 0.558 41.329 40.800 -0.049 0.000 1.114 182 D HN 0.545 nan 8.370 nan 0.000 0.500 183 E N 1.402 121.587 120.200 -0.025 0.000 2.180 183 E HA 0.302 4.651 4.350 -0.001 0.000 0.283 183 E C -1.099 175.517 176.600 0.027 0.000 1.061 183 E CA -0.200 56.202 56.400 0.003 0.000 0.861 183 E CB 0.740 30.455 29.700 0.024 0.000 1.056 183 E HN -0.234 nan 8.360 nan 0.000 0.407 184 V N 5.708 125.636 119.914 0.024 0.000 2.444 184 V HA 0.343 4.462 4.120 -0.001 0.000 0.294 184 V C -0.215 175.939 176.094 0.100 0.000 1.022 184 V CA -0.785 61.559 62.300 0.075 0.000 0.850 184 V CB 1.656 33.481 31.823 0.004 0.000 0.992 184 V HN 0.642 nan 8.190 nan 0.000 0.426 185 K N 3.104 123.595 120.400 0.151 0.000 2.203 185 K HA 0.883 5.202 4.320 -0.001 0.000 0.251 185 K C -1.430 175.265 176.600 0.159 0.000 0.944 185 K CA -0.733 55.630 56.287 0.126 0.000 0.829 185 K CB 2.532 35.094 32.500 0.103 0.000 1.125 185 K HN 0.454 nan 8.250 nan 0.000 0.430 186 V N 1.321 121.322 119.914 0.145 0.000 2.760 186 V HA 0.339 4.458 4.120 -0.001 0.000 0.309 186 V C -0.777 175.425 176.094 0.181 0.000 1.077 186 V CA -0.916 61.498 62.300 0.189 0.000 0.910 186 V CB 2.153 34.101 31.823 0.209 0.000 1.008 186 V HN 0.787 nan 8.190 nan 0.000 0.424 187 T N 3.923 118.605 114.554 0.213 0.000 2.779 187 T HA 0.592 4.942 4.350 -0.001 0.000 0.280 187 T C -0.532 174.365 174.700 0.328 0.000 0.987 187 T CA -0.564 61.654 62.100 0.196 0.000 0.966 187 T CB 1.170 70.100 68.868 0.102 0.000 0.933 187 T HN 0.942 nan 8.240 nan 0.000 0.442 188 E N 2.566 122.922 120.200 0.260 0.000 2.238 188 E HA 0.730 5.080 4.350 -0.001 0.000 0.267 188 E C -1.021 175.726 176.600 0.245 0.000 0.887 188 E CA -1.204 55.277 56.400 0.136 0.000 0.769 188 E CB 2.025 31.634 29.700 -0.152 0.000 1.187 188 E HN 0.780 nan 8.360 nan 0.000 0.416 189 W N 1.222 122.392 121.300 -0.217 0.000 2.961 189 W HA 0.691 5.350 4.660 -0.001 0.000 0.368 189 W C -1.862 174.566 176.519 -0.153 0.000 1.213 189 W CA -1.088 56.169 57.345 -0.146 0.000 1.173 189 W CB 0.675 30.074 29.460 -0.102 0.000 1.487 189 W HN 0.581 nan 8.180 nan 0.000 0.585 190 C N 2.853 122.120 119.300 -0.056 0.000 2.355 190 C HA 0.604 5.064 4.460 -0.001 0.000 0.332 190 C C -0.468 174.413 174.990 -0.181 0.000 1.255 190 C CA -0.133 58.746 59.018 -0.231 0.000 1.792 190 C CB 0.477 28.104 27.740 -0.188 0.000 2.300 190 C HN 0.531 nan 8.230 nan 0.000 0.515 191 N N 2.335 120.884 118.700 -0.252 0.000 2.240 191 N HA 0.581 5.321 4.740 -0.001 0.000 0.302 191 N C -2.942 172.544 175.510 -0.040 0.000 1.106 191 N CA -1.543 51.470 53.050 -0.061 0.000 0.778 191 N CB 2.277 40.770 38.487 0.010 0.000 1.431 191 N HN 0.267 nan 8.380 nan 0.000 0.479 192 P HA 0.205 nan 4.420 nan 0.000 0.276 192 P C 0.219 177.604 177.300 0.143 0.000 1.230 192 P CA -0.068 63.127 63.100 0.158 0.000 0.776 192 P CB 0.680 32.462 31.700 0.138 0.000 0.888 193 S N 0.638 116.454 115.700 0.193 0.000 2.420 193 S HA -0.205 4.265 4.470 -0.001 0.000 0.237 193 S C 1.834 176.492 174.600 0.096 0.000 1.023 193 S CA 0.973 59.270 58.200 0.161 0.000 0.991 193 S CB -1.076 62.276 63.200 0.253 0.000 0.792 193 S HN 0.583 nan 8.310 nan 0.000 0.488 194 c N 1.784 120.429 118.600 0.074 0.000 2.359 194 c HA -0.091 4.479 4.570 -0.001 0.000 0.277 194 c C 1.796 175.867 174.090 -0.031 0.000 1.192 194 c CA 0.680 57.016 56.329 0.012 0.000 1.759 194 c CB -1.425 41.090 42.510 0.010 0.000 2.038 194 c HN 0.571 nan 8.230 nan 0.000 0.448 195 S N 2.002 117.678 115.700 -0.041 0.000 2.516 195 S HA 0.045 4.515 4.470 -0.001 0.000 0.285 195 S C -2.195 172.286 174.600 -0.198 0.000 1.312 195 S CA 0.075 58.157 58.200 -0.197 0.000 1.026 195 S CB -0.306 62.833 63.200 -0.102 0.000 0.801 195 S HN 0.595 nan 8.310 nan 0.000 0.504 196 P HA 0.432 nan 4.420 nan 0.000 0.296 196 P C -0.895 176.342 177.300 -0.104 0.000 1.310 196 P CA -0.816 62.286 63.100 0.004 0.000 0.900 196 P CB 0.920 32.547 31.700 -0.122 0.000 1.111 197 I N 1.237 121.706 120.570 -0.167 0.000 2.321 197 I HA 0.525 4.695 4.170 -0.001 0.000 0.291 197 I C -0.596 175.368 176.117 -0.256 0.000 0.998 197 I CA -0.224 60.905 61.300 -0.284 0.000 1.227 197 I CB 0.680 38.411 38.000 -0.449 0.000 1.368 197 I HN 0.376 nan 8.210 nan 0.000 0.466 198 T N 2.623 117.174 114.554 -0.004 0.000 2.831 198 T HA 0.740 5.089 4.350 -0.001 0.000 0.287 198 T C 0.880 175.599 174.700 0.030 0.000 1.070 198 T CA -0.167 61.949 62.100 0.026 0.000 1.010 198 T CB 1.541 70.501 68.868 0.152 0.000 1.264 198 T HN 0.679 nan 8.240 nan 0.000 0.532 199 A N 0.525 123.354 122.820 0.015 0.000 1.897 199 A HA 0.559 4.879 4.320 -0.001 0.000 0.215 199 A C 1.641 179.246 177.584 0.035 0.000 1.181 199 A CA 0.918 52.956 52.037 0.001 0.000 0.620 199 A CB -1.338 17.652 19.000 -0.017 0.000 0.821 199 A HN 1.417 nan 8.150 nan 0.000 0.443 200 A N -0.418 122.432 122.820 0.051 0.000 2.483 200 A HA 0.497 4.816 4.320 -0.001 0.000 0.238 200 A C 0.427 178.060 177.584 0.082 0.000 1.070 200 A CA 0.386 52.447 52.037 0.040 0.000 0.770 200 A CB -0.132 18.888 19.000 0.034 0.000 1.008 200 A HN 1.443 nan 8.150 nan 0.000 0.497 201 A N 3.273 126.118 122.820 0.043 0.000 2.399 201 A HA 0.609 4.929 4.320 -0.001 0.000 0.327 201 A C 0.320 177.841 177.584 -0.105 0.000 1.367 201 A CA -0.631 51.479 52.037 0.121 0.000 0.842 201 A CB 0.302 19.408 19.000 0.176 0.000 1.142 201 A HN 0.810 nan 8.150 nan 0.000 0.495 202 R N 0.620 121.020 120.500 -0.166 0.000 2.919 202 R HA 0.537 4.877 4.340 -0.001 0.000 0.260 202 R C -0.340 175.766 176.300 -0.325 0.000 1.067 202 R CA -0.995 54.843 56.100 -0.437 0.000 1.003 202 R CB 1.993 31.872 30.300 -0.702 0.000 1.192 202 R HN 0.674 nan 8.270 nan 0.000 0.488 203 R N 1.884 122.184 120.500 -0.332 0.000 2.937 203 R HA 0.205 4.545 4.340 -0.001 0.000 0.264 203 R C -0.785 175.492 176.300 -0.040 0.000 1.334 203 R CA -0.265 55.798 56.100 -0.060 0.000 1.516 203 R CB -0.274 29.937 30.300 -0.148 0.000 1.187 203 R HN 0.344 nan 8.270 nan 0.000 0.609 204 F N 1.371 121.396 119.950 0.124 0.000 2.589 204 F HA -0.020 4.507 4.527 -0.001 0.000 0.352 204 F C 1.346 177.181 175.800 0.058 0.000 1.168 204 F CA 0.539 58.586 58.000 0.079 0.000 1.353 204 F CB 0.523 39.576 39.000 0.088 0.000 1.116 204 F HN 0.372 nan 8.300 nan 0.000 0.608 205 E N -0.206 120.146 120.200 0.254 0.000 3.099 205 E HA 0.357 4.707 4.350 -0.001 0.000 0.259 205 E C -1.120 175.557 176.600 0.127 0.000 1.274 205 E CA -0.899 55.588 56.400 0.145 0.000 1.111 205 E CB 1.090 30.851 29.700 0.100 0.000 1.327 205 E HN 0.465 nan 8.360 nan 0.000 0.652 206 c N 0.651 119.295 118.600 0.074 0.000 2.411 206 c HA 0.295 4.865 4.570 -0.001 0.000 0.330 206 c C 1.651 175.718 174.090 -0.038 0.000 1.224 206 c CA -0.116 56.230 56.329 0.028 0.000 1.770 206 c CB 0.510 43.036 42.510 0.028 0.000 2.297 206 c HN 0.877 nan 8.230 nan 0.000 0.507 207 T N -0.310 114.195 114.554 -0.081 0.000 3.004 207 T HA 0.027 4.377 4.350 -0.001 0.000 0.243 207 T C 1.138 175.647 174.700 -0.318 0.000 1.020 207 T CA 0.704 62.714 62.100 -0.150 0.000 1.145 207 T CB -0.663 68.145 68.868 -0.101 0.000 0.876 207 T HN 0.914 nan 8.240 nan 0.000 0.449 208 C N 2.571 121.738 119.300 -0.222 0.000 2.758 208 C HA 0.262 4.722 4.460 -0.001 0.000 0.371 208 C C 1.470 176.244 174.990 -0.361 0.000 1.342 208 C CA -0.455 58.417 59.018 -0.242 0.000 2.257 208 C CB -0.569 27.122 27.740 -0.082 0.000 2.621 208 C HN 0.597 nan 8.230 nan 0.000 0.730 209 H N 0.502 119.574 119.070 0.003 0.000 2.755 209 H HA 0.097 4.652 4.556 -0.001 0.000 0.273 209 H C 1.767 177.088 175.328 -0.012 0.000 1.055 209 H CA 0.818 56.867 56.048 0.001 0.000 1.191 209 H CB 0.109 29.870 29.762 -0.002 0.000 1.536 209 H HN 0.851 nan 8.280 nan 0.000 0.529 210 Q N -0.313 119.514 119.800 0.046 0.000 2.339 210 Q HA 0.065 4.405 4.340 -0.001 0.000 0.205 210 Q C 0.832 176.797 176.000 -0.058 0.000 0.925 210 Q CA 0.157 55.952 55.803 -0.013 0.000 0.898 210 Q CB -0.029 28.686 28.738 -0.038 0.000 1.013 210 Q HN 0.054 nan 8.270 nan 0.000 0.504 211 C N 5.336 124.618 119.300 -0.029 0.000 2.601 211 C HA 0.181 4.641 4.460 -0.001 0.000 0.405 211 C C -1.360 173.641 174.990 0.018 0.000 1.441 211 C CA -1.391 57.623 59.018 -0.006 0.000 1.555 211 C CB -0.207 27.570 27.740 0.062 0.000 2.450 211 C HN 0.453 nan 8.230 nan 0.000 0.614 212 P HA 0.044 nan 4.420 nan 0.000 0.272 212 P C 0.455 177.842 177.300 0.145 0.000 1.248 212 P CA 0.197 63.256 63.100 -0.068 0.000 0.799 212 P CB 0.741 32.266 31.700 -0.290 0.000 0.997 213 V N -0.815 119.164 119.914 0.109 0.000 3.085 213 V HA 0.081 4.201 4.120 -0.001 0.000 0.245 213 V C 1.031 177.283 176.094 0.262 0.000 1.114 213 V CA 1.408 63.822 62.300 0.189 0.000 1.108 213 V CB 0.004 31.886 31.823 0.097 0.000 0.798 213 V HN 0.617 nan 8.190 nan 0.000 0.471 214 T N -0.076 114.585 114.554 0.178 0.000 2.900 214 T HA 0.491 4.840 4.350 -0.001 0.000 0.295 214 T C -0.193 174.566 174.700 0.098 0.000 1.044 214 T CA -0.157 62.049 62.100 0.176 0.000 0.995 214 T CB 2.117 71.038 68.868 0.088 0.000 1.072 214 T HN 0.516 nan 8.240 nan 0.000 0.473 215 C N 0.651 120.044 119.300 0.155 0.000 2.511 215 C HA 0.800 5.260 4.460 -0.001 0.000 0.221 215 C C 1.956 176.979 174.990 0.054 0.000 2.963 215 C CA 0.259 59.306 59.018 0.049 0.000 1.934 215 C CB 0.084 27.886 27.740 0.103 0.000 2.827 215 C HN 0.832 nan 8.230 nan 0.000 0.360 216 S N -0.557 115.176 115.700 0.054 0.000 2.559 216 S HA 0.230 4.700 4.470 -0.001 0.000 0.226 216 S C 0.882 175.514 174.600 0.053 0.000 1.000 216 S CA 0.064 58.290 58.200 0.044 0.000 0.948 216 S CB -0.259 62.961 63.200 0.032 0.000 0.870 216 S HN 0.749 nan 8.310 nan 0.000 0.497 217 E N 0.379 120.621 120.200 0.071 0.000 2.413 217 E HA 0.249 4.598 4.350 -0.001 0.000 0.203 217 E C 1.310 177.954 176.600 0.073 0.000 0.957 217 E CA 0.157 56.597 56.400 0.067 0.000 0.950 217 E CB -0.193 29.547 29.700 0.066 0.000 0.957 217 E HN 0.505 nan 8.360 nan 0.000 0.497 218 C N 1.627 120.989 119.300 0.103 0.000 2.481 218 C HA 0.047 4.507 4.460 -0.001 0.000 0.275 218 C C 1.139 176.177 174.990 0.080 0.000 1.419 218 C CA 0.078 59.160 59.018 0.106 0.000 1.773 218 C CB -0.567 27.281 27.740 0.181 0.000 1.862 218 C HN 0.265 nan 8.230 nan 0.000 0.530 219 E N -0.309 119.932 120.200 0.069 0.000 2.585 219 E HA 0.172 4.521 4.350 -0.001 0.000 0.256 219 E C 0.878 177.506 176.600 0.047 0.000 1.383 219 E CA -0.078 56.354 56.400 0.053 0.000 1.029 219 E CB 0.062 29.789 29.700 0.044 0.000 1.044 219 E HN 0.145 nan 8.360 nan 0.000 0.595 220 R N -0.149 120.375 120.500 0.040 0.000 3.782 220 R HA -0.229 4.111 4.340 -0.001 0.000 0.276 220 R C -0.915 175.409 176.300 0.040 0.000 1.178 220 R CA 0.670 56.792 56.100 0.036 0.000 0.783 220 R CB -1.269 29.052 30.300 0.035 0.000 1.146 220 R HN 0.409 nan 8.270 nan 0.000 0.507 221 D N -0.027 120.399 120.400 0.043 0.000 2.225 221 D HA 0.394 5.033 4.640 -0.001 0.000 0.248 221 D C 0.239 176.561 176.300 0.037 0.000 1.096 221 D CA 0.412 54.439 54.000 0.046 0.000 0.863 221 D CB 1.307 42.142 40.800 0.057 0.000 1.156 221 D HN 0.204 nan 8.370 nan 0.000 0.450 222 T N 0.000 114.574 114.554 0.033 0.000 3.816 222 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 222 T CA 0.000 62.113 62.100 0.021 0.000 1.349 222 T CB 0.000 68.879 68.868 0.019 0.000 0.612 222 T HN 0.000 nan 8.240 nan 0.000 0.658