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 1t2o_1_C DATA FIRST_RESID 63 DATA SEQUENCE PQIPKDKSKV AGYIEIPDAD IKEPVYPGPA TPEQLNRGVS FAEENESLDD DATA SEQUENCE QNISIAGHTF IDRPNYQFTN LKAAKKGSXV YFKVGNETRK YKXTSIRDVK DATA SEQUENCE PTDVGVLDEQ KGKDKQLTLI TADDYNEKTG VWEKRKIFVA TEVK 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 63 P HA 0.000 nan 4.420 nan 0.000 0.216 63 P C 0.000 177.302 177.300 0.003 0.000 1.155 63 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 63 P CB 0.000 31.701 31.700 0.001 0.000 0.726 64 Q N 1.538 121.342 119.800 0.005 0.000 2.377 64 Q HA 0.688 5.026 4.340 -0.003 0.000 0.279 64 Q C -1.328 174.681 176.000 0.015 0.000 1.049 64 Q CA -1.132 54.672 55.803 0.002 0.000 0.825 64 Q CB 2.090 30.829 28.738 0.002 0.000 1.401 64 Q HN 0.319 nan 8.270 nan 0.000 0.404 65 I N 2.588 123.156 120.570 -0.003 0.000 2.371 65 I HA 0.314 4.482 4.170 -0.003 0.000 0.290 65 I C -1.992 174.152 176.117 0.044 0.000 1.028 65 I CA -2.095 59.223 61.300 0.029 0.000 1.345 65 I CB 0.879 38.837 38.000 -0.070 0.000 1.407 65 I HN 0.505 nan 8.210 nan 0.000 0.501 66 P HA 0.082 nan 4.420 nan 0.000 0.268 66 P C 0.113 177.453 177.300 0.067 0.000 1.208 66 P CA -0.197 62.940 63.100 0.062 0.000 0.777 66 P CB 0.702 32.443 31.700 0.069 0.000 0.875 67 K N 0.322 120.753 120.400 0.052 0.000 2.305 67 K HA -0.021 4.297 4.320 -0.003 0.000 0.199 67 K C 0.469 177.106 176.600 0.061 0.000 1.047 67 K CA 0.499 56.816 56.287 0.050 0.000 0.976 67 K CB 0.076 32.597 32.500 0.035 0.000 0.765 67 K HN 0.494 nan 8.250 nan 0.000 0.474 68 D N 1.886 122.325 120.400 0.065 0.000 2.352 68 D HA 0.020 4.658 4.640 -0.003 0.000 0.245 68 D C 0.221 176.583 176.300 0.103 0.000 1.224 68 D CA 0.189 54.232 54.000 0.072 0.000 0.879 68 D CB 0.805 41.643 40.800 0.064 0.000 1.057 68 D HN -0.045 nan 8.370 nan 0.000 0.491 69 K N 1.439 121.901 120.400 0.104 0.000 2.585 69 K HA -0.102 4.216 4.320 -0.003 0.000 0.194 69 K C 1.509 178.212 176.600 0.172 0.000 1.037 69 K CA 0.359 56.728 56.287 0.136 0.000 0.964 69 K CB 0.186 32.744 32.500 0.097 0.000 0.787 69 K HN 0.164 nan 8.250 nan 0.000 0.488 70 S N 0.324 116.115 115.700 0.151 0.000 2.503 70 S HA 0.031 4.499 4.470 -0.003 0.000 0.217 70 S C 0.353 175.111 174.600 0.262 0.000 0.999 70 S CA -0.025 58.277 58.200 0.169 0.000 0.914 70 S CB 0.302 63.559 63.200 0.095 0.000 0.782 70 S HN -0.015 nan 8.310 nan 0.000 0.520 71 K N 1.935 122.454 120.400 0.199 0.000 2.118 71 K HA 0.406 4.724 4.320 -0.003 0.000 0.267 71 K C -0.518 176.095 176.600 0.022 0.000 0.991 71 K CA -0.533 55.827 56.287 0.121 0.000 0.916 71 K CB 1.359 33.901 32.500 0.069 0.000 1.041 71 K HN 0.023 nan 8.250 nan 0.000 0.455 72 V N 2.417 122.241 119.914 -0.150 0.000 2.572 72 V HA 0.042 4.160 4.120 -0.003 0.000 0.291 72 V C 1.306 177.306 176.094 -0.157 0.000 1.039 72 V CA 0.367 62.422 62.300 -0.410 0.000 1.055 72 V CB 0.939 32.540 31.823 -0.370 0.000 0.969 72 V HN 0.941 nan 8.190 nan 0.000 0.482 73 A N 3.633 126.392 122.820 -0.102 0.000 2.014 73 A HA 0.659 4.977 4.320 -0.003 0.000 0.210 73 A C 1.051 178.673 177.584 0.062 0.000 1.188 73 A CA 0.966 53.048 52.037 0.074 0.000 0.731 73 A CB 0.094 19.281 19.000 0.312 0.000 0.858 73 A HN 1.185 nan 8.150 nan 0.000 0.464 74 G N -2.200 106.608 108.800 0.014 0.000 2.435 74 G HA2 0.455 4.413 3.960 -0.003 0.000 0.296 74 G HA3 0.455 4.413 3.960 -0.003 0.000 0.296 74 G C -1.338 173.631 174.900 0.115 0.000 1.240 74 G CA 0.064 45.184 45.100 0.033 0.000 0.872 74 G HN 0.980 nan 8.290 nan 0.000 0.480 75 Y N -1.002 119.279 120.300 -0.032 0.000 2.597 75 Y HA 0.835 5.384 4.550 -0.003 0.000 0.340 75 Y C -1.749 174.255 175.900 0.175 0.000 1.097 75 Y CA -1.419 56.702 58.100 0.036 0.000 1.037 75 Y CB 2.030 40.490 38.460 -0.000 0.000 1.305 75 Y HN 0.748 nan 8.280 nan 0.000 0.463 76 I N 3.067 123.439 120.570 -0.330 0.000 2.647 76 I HA 0.468 4.636 4.170 -0.003 0.000 0.295 76 I C -1.747 174.035 176.117 -0.559 0.000 1.078 76 I CA -0.588 60.539 61.300 -0.287 0.000 1.048 76 I CB 2.106 40.105 38.000 -0.001 0.000 1.239 76 I HN 0.943 nan 8.210 nan 0.000 0.421 77 E N 7.030 126.993 120.200 -0.395 0.000 2.275 77 E HA 0.523 4.871 4.350 -0.003 0.000 0.270 77 E C -1.821 174.796 176.600 0.029 0.000 0.882 77 E CA -0.627 55.654 56.400 -0.198 0.000 0.758 77 E CB 2.068 31.663 29.700 -0.175 0.000 1.195 77 E HN 0.574 nan 8.360 nan 0.000 0.419 78 I N 6.687 127.260 120.570 0.006 0.000 2.623 78 I HA 0.251 4.420 4.170 -0.003 0.000 0.275 78 I C -2.097 174.038 176.117 0.030 0.000 1.108 78 I CA -1.887 59.415 61.300 0.004 0.000 1.120 78 I CB 1.665 39.598 38.000 -0.112 0.000 1.249 78 I HN 0.482 nan 8.210 nan 0.000 0.500 79 P HA -0.199 nan 4.420 nan 0.000 0.217 79 P C 0.856 178.181 177.300 0.042 0.000 1.158 79 P CA 1.480 64.628 63.100 0.080 0.000 0.887 79 P CB 0.230 32.008 31.700 0.130 0.000 0.792 80 D N -1.523 118.897 120.400 0.033 0.000 2.309 80 D HA -0.072 4.566 4.640 -0.003 0.000 0.212 80 D C 1.582 177.881 176.300 -0.003 0.000 0.968 80 D CA 1.272 55.280 54.000 0.014 0.000 0.882 80 D CB -0.438 40.366 40.800 0.008 0.000 0.918 80 D HN 0.182 nan 8.370 nan 0.000 0.503 81 A N -0.218 122.591 122.820 -0.019 0.000 2.431 81 A HA 0.102 4.421 4.320 -0.003 0.000 0.239 81 A C 0.117 177.694 177.584 -0.013 0.000 1.230 81 A CA -0.070 51.947 52.037 -0.034 0.000 0.928 81 A CB 0.516 19.462 19.000 -0.090 0.000 1.006 81 A HN -0.082 nan 8.150 nan 0.000 0.520 82 D N -0.586 119.816 120.400 0.004 0.000 2.800 82 D HA -0.136 4.502 4.640 -0.003 0.000 0.232 82 D C -0.413 175.899 176.300 0.020 0.000 1.137 82 D CA 0.920 54.931 54.000 0.018 0.000 0.718 82 D CB -1.350 39.462 40.800 0.020 0.000 1.084 82 D HN 0.541 nan 8.370 nan 0.000 0.432 83 I N 0.362 120.938 120.570 0.009 0.000 2.339 83 I HA 0.262 4.430 4.170 -0.003 0.000 0.290 83 I C 0.458 176.580 176.117 0.007 0.000 0.994 83 I CA -0.511 60.798 61.300 0.015 0.000 1.191 83 I CB 1.606 39.605 38.000 -0.001 0.000 1.343 83 I HN -0.216 nan 8.210 nan 0.000 0.458 84 K N 5.075 125.491 120.400 0.027 0.000 2.656 84 K HA 0.453 4.771 4.320 -0.003 0.000 0.241 84 K C -1.252 175.386 176.600 0.064 0.000 0.967 84 K CA -0.377 55.932 56.287 0.036 0.000 0.946 84 K CB 1.105 33.671 32.500 0.110 0.000 1.164 84 K HN 0.389 nan 8.250 nan 0.000 0.459 85 E N 3.447 123.658 120.200 0.019 0.000 2.314 85 E HA 0.470 4.818 4.350 -0.003 0.000 0.272 85 E C -2.804 173.841 176.600 0.075 0.000 0.884 85 E CA -2.383 54.046 56.400 0.049 0.000 0.753 85 E CB 1.986 31.688 29.700 0.004 0.000 1.213 85 E HN 0.205 nan 8.360 nan 0.000 0.432 86 P HA 0.175 nan 4.420 nan 0.000 0.275 86 P C -1.052 176.213 177.300 -0.057 0.000 1.227 86 P CA -0.391 62.720 63.100 0.019 0.000 0.781 86 P CB 0.823 32.516 31.700 -0.012 0.000 0.906 87 V N 4.476 124.307 119.914 -0.138 0.000 2.384 87 V HA 0.316 4.434 4.120 -0.003 0.000 0.287 87 V C -0.359 175.564 176.094 -0.285 0.000 1.020 87 V CA -0.426 61.756 62.300 -0.197 0.000 0.850 87 V CB 0.326 32.008 31.823 -0.235 0.000 0.987 87 V HN 0.427 nan 8.190 nan 0.000 0.436 88 Y N 5.569 125.787 120.300 -0.138 0.000 2.432 88 Y HA 0.511 5.059 4.550 -0.003 0.000 0.322 88 Y C -1.876 174.063 175.900 0.066 0.000 1.246 88 Y CA -2.196 55.894 58.100 -0.017 0.000 1.268 88 Y CB 0.977 39.430 38.460 -0.012 0.000 1.276 88 Y HN 0.446 nan 8.280 nan 0.000 0.499 89 P HA 0.239 nan 4.420 nan 0.000 0.318 89 P C -0.096 177.378 177.300 0.290 0.000 1.309 89 P CA 0.251 63.580 63.100 0.382 0.000 0.736 89 P CB 0.122 31.975 31.700 0.255 0.000 1.440 90 G N -1.279 107.653 108.800 0.222 0.000 2.791 90 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.256 90 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.256 90 G C -2.730 172.268 174.900 0.163 0.000 1.380 90 G CA -0.757 44.436 45.100 0.156 0.000 0.904 90 G HN 0.397 nan 8.290 nan 0.000 0.563 91 P HA 0.454 nan 4.420 nan 0.000 0.272 91 P C 0.043 177.419 177.300 0.127 0.000 1.223 91 P CA 0.609 63.785 63.100 0.127 0.000 0.784 91 P CB 0.821 32.586 31.700 0.108 0.000 0.923 92 A N 1.812 124.717 122.820 0.142 0.000 3.026 92 A HA 0.329 4.647 4.320 -0.003 0.000 0.272 92 A C 0.675 178.433 177.584 0.289 0.000 1.782 92 A CA 0.062 52.177 52.037 0.130 0.000 1.451 92 A CB -1.495 17.529 19.000 0.038 0.000 1.081 92 A HN 0.563 nan 8.150 nan 0.000 0.611 93 T N -1.589 113.065 114.554 0.167 0.000 2.881 93 T HA 0.485 4.834 4.350 -0.003 0.000 0.278 93 T C -1.862 172.862 174.700 0.041 0.000 0.982 93 T CA -1.801 60.331 62.100 0.053 0.000 0.989 93 T CB 1.058 69.905 68.868 -0.035 0.000 1.058 93 T HN 0.093 nan 8.240 nan 0.000 0.529 94 P HA -0.123 nan 4.420 nan 0.000 0.216 94 P C 1.462 178.755 177.300 -0.012 0.000 1.153 94 P CA 1.130 64.163 63.100 -0.113 0.000 0.858 94 P CB 0.112 31.539 31.700 -0.456 0.000 0.789 95 E N -0.756 119.404 120.200 -0.068 0.000 2.051 95 E HA -0.246 4.102 4.350 -0.003 0.000 0.192 95 E C 2.045 178.618 176.600 -0.044 0.000 0.991 95 E CA 1.034 57.408 56.400 -0.044 0.000 0.799 95 E CB -0.189 29.484 29.700 -0.045 0.000 0.748 95 E HN 0.102 nan 8.360 nan 0.000 0.449 96 Q N 0.377 120.159 119.800 -0.031 0.000 2.046 96 Q HA -0.103 4.235 4.340 -0.003 0.000 0.200 96 Q C 2.411 178.356 176.000 -0.091 0.000 0.975 96 Q CA 1.000 56.769 55.803 -0.056 0.000 0.836 96 Q CB -0.346 28.395 28.738 0.004 0.000 0.896 96 Q HN 0.409 nan 8.270 nan 0.000 0.428 97 L N 0.990 122.195 121.223 -0.030 0.000 2.353 97 L HA -0.167 4.171 4.340 -0.003 0.000 0.220 97 L C 1.869 178.782 176.870 0.071 0.000 1.133 97 L CA 0.797 55.612 54.840 -0.040 0.000 0.798 97 L CB -0.424 41.546 42.059 -0.148 0.000 0.922 97 L HN 0.252 nan 8.230 nan 0.000 0.445 98 N N 0.337 119.065 118.700 0.047 0.000 2.409 98 N HA -0.102 4.636 4.740 -0.003 0.000 0.179 98 N C 1.918 177.381 175.510 -0.078 0.000 1.032 98 N CA 0.819 53.888 53.050 0.033 0.000 0.898 98 N CB 0.202 38.692 38.487 0.005 0.000 0.971 98 N HN 0.173 nan 8.380 nan 0.000 0.441 99 R N -1.139 119.226 120.500 -0.225 0.000 2.080 99 R HA 0.286 4.624 4.340 -0.003 0.000 0.222 99 R C 0.639 176.630 176.300 -0.515 0.000 1.107 99 R CA 0.935 56.734 56.100 -0.503 0.000 0.980 99 R CB 0.085 29.858 30.300 -0.878 0.000 0.879 99 R HN 0.220 nan 8.270 nan 0.000 0.439 100 G N -0.811 107.784 108.800 -0.342 0.000 2.324 100 G HA2 0.086 4.044 3.960 -0.003 0.000 0.293 100 G HA3 0.086 4.044 3.960 -0.003 0.000 0.293 100 G C -1.270 173.570 174.900 -0.101 0.000 1.297 100 G CA -1.017 44.026 45.100 -0.094 0.000 0.853 100 G HN -0.058 nan 8.290 nan 0.000 0.535 101 V N 0.950 120.754 119.914 -0.184 0.000 2.681 101 V HA 0.372 4.490 4.120 -0.003 0.000 0.306 101 V C 0.558 176.534 176.094 -0.198 0.000 1.077 101 V CA 0.931 63.005 62.300 -0.377 0.000 1.224 101 V CB 0.661 32.196 31.823 -0.480 0.000 0.879 101 V HN 0.865 nan 8.190 nan 0.000 0.494 102 S N 3.846 119.397 115.700 -0.248 0.000 2.627 102 S HA 0.673 5.141 4.470 -0.003 0.000 0.283 102 S C -0.739 173.734 174.600 -0.211 0.000 1.127 102 S CA -0.646 57.453 58.200 -0.170 0.000 0.863 102 S CB 1.480 64.668 63.200 -0.021 0.000 1.121 102 S HN 0.382 nan 8.310 nan 0.000 0.479 103 F N 1.563 121.536 119.950 0.037 0.000 2.518 103 F HA 0.290 4.815 4.527 -0.003 0.000 0.359 103 F C 1.703 177.512 175.800 0.015 0.000 1.118 103 F CA -0.065 57.947 58.000 0.020 0.000 1.287 103 F CB 0.495 39.522 39.000 0.045 0.000 1.132 103 F HN 0.824 nan 8.300 nan 0.000 0.587 104 A N 2.005 124.935 122.820 0.184 0.000 1.883 104 A HA -0.097 4.222 4.320 -0.003 0.000 0.217 104 A C 0.938 178.604 177.584 0.137 0.000 1.186 104 A CA 1.330 53.438 52.037 0.119 0.000 0.624 104 A CB -0.310 18.743 19.000 0.089 0.000 0.822 104 A HN 0.665 nan 8.150 nan 0.000 0.444 105 E N -1.805 118.478 120.200 0.139 0.000 2.281 105 E HA 0.328 4.676 4.350 -0.003 0.000 0.257 105 E C 0.298 176.960 176.600 0.103 0.000 0.971 105 E CA -0.454 56.010 56.400 0.105 0.000 0.839 105 E CB 0.994 30.735 29.700 0.069 0.000 1.238 105 E HN 0.457 nan 8.360 nan 0.000 0.412 106 E N 0.290 120.534 120.200 0.073 0.000 2.276 106 E HA -0.043 4.305 4.350 -0.003 0.000 0.193 106 E C 0.496 177.108 176.600 0.020 0.000 0.983 106 E CA 0.431 56.867 56.400 0.059 0.000 0.861 106 E CB 0.164 29.898 29.700 0.057 0.000 0.817 106 E HN 0.331 nan 8.360 nan 0.000 0.485 107 N N 1.139 119.847 118.700 0.013 0.000 2.515 107 N HA -0.043 4.695 4.740 -0.003 0.000 0.185 107 N C -0.171 175.319 175.510 -0.035 0.000 1.109 107 N CA 0.175 53.222 53.050 -0.005 0.000 0.903 107 N CB 0.022 38.512 38.487 0.004 0.000 0.969 107 N HN 0.110 nan 8.380 nan 0.000 0.450 108 E N 0.637 120.804 120.200 -0.054 0.000 2.760 108 E HA -0.042 4.306 4.350 -0.003 0.000 0.268 108 E C -0.431 176.069 176.600 -0.166 0.000 0.935 108 E CA 0.458 56.784 56.400 -0.124 0.000 0.960 108 E CB 0.253 29.818 29.700 -0.225 0.000 0.931 108 E HN 0.088 nan 8.360 nan 0.000 0.483 109 S N 3.749 119.371 115.700 -0.131 0.000 2.557 109 S HA 0.303 4.771 4.470 -0.003 0.000 0.291 109 S C 0.552 175.113 174.600 -0.064 0.000 1.116 109 S CA -0.865 57.277 58.200 -0.096 0.000 0.992 109 S CB 0.578 63.752 63.200 -0.043 0.000 1.028 109 S HN 0.567 nan 8.310 nan 0.000 0.484 110 L N 2.931 124.129 121.223 -0.040 0.000 2.622 110 L HA 0.112 4.450 4.340 -0.003 0.000 0.233 110 L C 0.864 177.779 176.870 0.076 0.000 1.156 110 L CA 0.610 55.485 54.840 0.057 0.000 0.866 110 L CB -0.190 41.915 42.059 0.076 0.000 0.980 110 L HN 0.634 nan 8.230 nan 0.000 0.448 111 D N -1.301 119.122 120.400 0.038 0.000 2.407 111 D HA 0.059 4.697 4.640 -0.003 0.000 0.208 111 D C 0.372 176.694 176.300 0.037 0.000 1.083 111 D CA 0.132 54.157 54.000 0.040 0.000 0.844 111 D CB 0.490 41.304 40.800 0.024 0.000 0.967 111 D HN 0.235 nan 8.370 nan 0.000 0.506 112 D N 1.012 121.430 120.400 0.030 0.000 2.360 112 D HA 0.014 4.652 4.640 -0.003 0.000 0.242 112 D C 1.580 177.906 176.300 0.042 0.000 1.184 112 D CA -0.150 53.866 54.000 0.026 0.000 0.930 112 D CB 1.429 42.236 40.800 0.013 0.000 1.161 112 D HN -0.143 nan 8.370 nan 0.000 0.447 113 Q N 0.248 120.069 119.800 0.035 0.000 2.096 113 Q HA -0.110 4.228 4.340 -0.003 0.000 0.204 113 Q C 0.458 176.489 176.000 0.051 0.000 0.982 113 Q CA 1.208 57.037 55.803 0.042 0.000 0.850 113 Q CB 0.087 28.842 28.738 0.029 0.000 0.901 113 Q HN 0.465 nan 8.270 nan 0.000 0.422 114 N N -0.293 118.426 118.700 0.032 0.000 2.258 114 N HA 0.313 5.051 4.740 -0.003 0.000 0.299 114 N C -1.444 174.069 175.510 0.005 0.000 1.047 114 N CA -0.217 52.844 53.050 0.018 0.000 0.814 114 N CB 1.300 39.791 38.487 0.006 0.000 1.413 114 N HN -0.061 nan 8.380 nan 0.000 0.478 115 I N 1.558 122.116 120.570 -0.021 0.000 2.433 115 I HA 0.220 4.388 4.170 -0.003 0.000 0.292 115 I C -0.092 176.000 176.117 -0.042 0.000 1.001 115 I CA -0.588 60.698 61.300 -0.025 0.000 1.119 115 I CB 1.970 39.944 38.000 -0.042 0.000 1.289 115 I HN 0.330 nan 8.210 nan 0.000 0.438 116 S N 6.778 122.498 115.700 0.034 0.000 2.451 116 S HA 0.674 5.142 4.470 -0.003 0.000 0.301 116 S C -0.439 174.218 174.600 0.096 0.000 1.116 116 S CA -0.455 57.766 58.200 0.036 0.000 1.093 116 S CB 1.090 64.318 63.200 0.046 0.000 1.017 116 S HN 0.330 nan 8.310 nan 0.000 0.482 117 I N 2.508 123.085 120.570 0.011 0.000 2.499 117 I HA 0.602 4.770 4.170 -0.003 0.000 0.288 117 I C -0.127 176.018 176.117 0.047 0.000 1.048 117 I CA -0.641 60.643 61.300 -0.025 0.000 1.062 117 I CB 1.854 39.777 38.000 -0.128 0.000 1.238 117 I HN 0.661 nan 8.210 nan 0.000 0.426 118 A N 4.187 126.968 122.820 -0.066 0.000 2.330 118 A HA 1.016 5.335 4.320 -0.003 0.000 0.329 118 A C -0.226 177.076 177.584 -0.471 0.000 1.135 118 A CA -0.553 51.394 52.037 -0.151 0.000 0.817 118 A CB 1.715 20.581 19.000 -0.223 0.000 1.269 118 A HN 0.860 nan 8.150 nan 0.000 0.469 119 G N -0.783 107.650 108.800 -0.611 0.000 2.673 119 G HA2 0.518 4.476 3.960 -0.003 0.000 0.292 119 G HA3 0.518 4.476 3.960 -0.003 0.000 0.292 119 G C -1.338 173.180 174.900 -0.637 0.000 1.450 119 G CA -0.741 43.809 45.100 -0.916 0.000 0.837 119 G HN 0.881 nan 8.290 nan 0.000 0.505 120 H N -0.469 118.250 119.070 -0.583 0.000 2.836 120 H HA 0.466 5.020 4.556 -0.003 0.000 0.368 120 H C 0.253 175.491 175.328 -0.150 0.000 1.164 120 H CA 1.271 57.106 56.048 -0.356 0.000 1.425 120 H CB 0.879 30.491 29.762 -0.251 0.000 1.414 120 H HN 0.352 nan 8.280 nan 0.000 0.614 121 T N 3.248 117.907 114.554 0.176 0.000 2.930 121 T HA 0.266 4.614 4.350 -0.003 0.000 0.313 121 T C -1.347 173.578 174.700 0.374 0.000 1.019 121 T CA -0.535 61.694 62.100 0.214 0.000 1.004 121 T CB 0.213 69.177 68.868 0.161 0.000 0.987 121 T HN 0.325 nan 8.240 nan 0.000 0.456 122 F N 5.325 125.381 119.950 0.178 0.000 2.949 122 F HA 0.370 4.895 4.527 -0.003 0.000 0.376 122 F C 0.942 176.808 175.800 0.110 0.000 1.205 122 F CA -2.551 55.542 58.000 0.154 0.000 1.155 122 F CB 0.370 39.474 39.000 0.173 0.000 1.495 122 F HN 0.563 nan 8.300 nan 0.000 0.551 123 I N -0.321 120.268 120.570 0.032 0.000 2.315 123 I HA -0.226 3.942 4.170 -0.003 0.000 0.251 123 I C 1.239 177.164 176.117 -0.320 0.000 1.125 123 I CA 1.683 62.922 61.300 -0.101 0.000 1.392 123 I CB -0.197 37.785 38.000 -0.029 0.000 1.065 123 I HN 0.264 nan 8.210 nan 0.000 0.424 124 D N 1.399 121.349 120.400 -0.749 0.000 2.221 124 D HA -0.101 4.537 4.640 -0.003 0.000 0.204 124 D C 0.830 176.799 176.300 -0.552 0.000 0.982 124 D CA 1.258 54.798 54.000 -0.766 0.000 0.857 124 D CB -0.107 39.953 40.800 -1.233 0.000 0.934 124 D HN 0.492 nan 8.370 nan 0.000 0.475 125 R N -0.428 119.762 120.500 -0.517 0.000 2.494 125 R HA 0.197 4.535 4.340 -0.003 0.000 0.284 125 R C -1.973 174.306 176.300 -0.034 0.000 1.525 125 R CA -1.319 54.665 56.100 -0.193 0.000 1.460 125 R CB 1.596 31.822 30.300 -0.123 0.000 1.134 125 R HN -0.036 nan 8.270 nan 0.000 0.592 126 P HA -0.251 nan 4.420 nan 0.000 0.220 126 P C 0.182 177.512 177.300 0.050 0.000 1.155 126 P CA 1.422 64.524 63.100 0.004 0.000 0.880 126 P CB 0.215 31.908 31.700 -0.012 0.000 0.790 127 N N -2.734 116.007 118.700 0.067 0.000 2.321 127 N HA 0.038 4.776 4.740 -0.003 0.000 0.242 127 N C -0.384 175.214 175.510 0.146 0.000 1.141 127 N CA -0.248 52.852 53.050 0.084 0.000 0.864 127 N CB -0.036 38.486 38.487 0.059 0.000 1.100 127 N HN 0.200 nan 8.380 nan 0.000 0.510 128 Y N 2.816 123.131 120.300 0.025 0.000 2.336 128 Y HA 0.082 4.630 4.550 -0.004 0.000 0.335 128 Y C 1.334 177.255 175.900 0.035 0.000 1.046 128 Y CA -0.166 57.952 58.100 0.030 0.000 1.198 128 Y CB 0.207 38.696 38.460 0.048 0.000 1.182 128 Y HN 0.184 nan 8.280 nan 0.000 0.502 129 Q N 2.250 121.826 119.800 -0.374 0.000 2.267 129 Q HA -0.359 3.979 4.340 -0.003 0.000 0.429 129 Q C 0.164 176.114 176.000 -0.084 0.000 0.637 129 Q CA 2.200 57.734 55.803 -0.449 0.000 0.942 129 Q CB -1.185 27.050 28.738 -0.838 0.000 2.719 129 Q HN 0.711 nan 8.270 nan 0.000 0.927 130 F N 0.769 120.579 119.950 -0.232 0.000 2.660 130 F HA 0.186 4.711 4.527 -0.004 0.000 0.297 130 F C 1.893 177.606 175.800 -0.145 0.000 1.132 130 F CA 0.622 58.492 58.000 -0.217 0.000 1.372 130 F CB -0.394 38.443 39.000 -0.272 0.000 1.003 130 F HN 0.284 nan 8.300 nan 0.000 0.524 131 T N -0.592 114.024 114.554 0.104 0.000 2.833 131 T HA -0.217 4.131 4.350 -0.003 0.000 0.269 131 T C 1.744 176.479 174.700 0.058 0.000 1.054 131 T CA 1.520 63.683 62.100 0.105 0.000 1.135 131 T CB -0.131 68.820 68.868 0.139 0.000 0.869 131 T HN 0.122 nan 8.240 nan 0.000 0.466 132 N N 0.386 119.104 118.700 0.029 0.000 2.235 132 N HA 0.145 4.883 4.740 -0.003 0.000 0.209 132 N C 1.160 176.624 175.510 -0.077 0.000 1.122 132 N CA -0.135 52.913 53.050 -0.003 0.000 0.845 132 N CB -0.261 38.230 38.487 0.007 0.000 1.004 132 N HN 0.087 nan 8.380 nan 0.000 0.499 133 L N 1.143 122.257 121.223 -0.181 0.000 2.187 133 L HA -0.143 4.195 4.340 -0.003 0.000 0.213 133 L C 1.777 178.439 176.870 -0.345 0.000 1.100 133 L CA 1.678 56.238 54.840 -0.466 0.000 0.765 133 L CB -0.341 41.138 42.059 -0.967 0.000 0.904 133 L HN 0.247 nan 8.230 nan 0.000 0.437 134 K N -1.015 119.350 120.400 -0.058 0.000 2.360 134 K HA -0.044 4.274 4.320 -0.003 0.000 0.201 134 K C 1.762 178.417 176.600 0.091 0.000 1.046 134 K CA 1.158 57.554 56.287 0.182 0.000 0.945 134 K CB -0.614 31.995 32.500 0.182 0.000 0.750 134 K HN 0.309 nan 8.250 nan 0.000 0.464 135 A N 1.505 124.334 122.820 0.015 0.000 2.168 135 A HA 0.194 4.512 4.320 -0.003 0.000 0.215 135 A C 1.197 178.783 177.584 0.003 0.000 1.152 135 A CA 0.569 52.612 52.037 0.010 0.000 0.716 135 A CB -0.286 18.711 19.000 -0.005 0.000 0.794 135 A HN 0.410 nan 8.150 nan 0.000 0.465 136 A N 0.930 123.743 122.820 -0.011 0.000 2.320 136 A HA 0.548 4.866 4.320 -0.003 0.000 0.287 136 A C 0.171 177.779 177.584 0.040 0.000 1.181 136 A CA -0.623 51.406 52.037 -0.013 0.000 0.831 136 A CB 0.146 19.099 19.000 -0.078 0.000 1.102 136 A HN 0.442 nan 8.150 nan 0.000 0.513 137 K N 2.109 122.524 120.400 0.024 0.000 2.168 137 K HA 0.525 4.843 4.320 -0.003 0.000 0.239 137 K C -0.084 176.527 176.600 0.019 0.000 0.999 137 K CA -0.941 55.362 56.287 0.028 0.000 0.900 137 K CB 0.485 32.996 32.500 0.018 0.000 1.111 137 K HN 0.498 nan 8.250 nan 0.000 0.452 138 K N 0.031 120.439 120.400 0.013 0.000 2.511 138 K HA 0.131 4.449 4.320 -0.003 0.000 0.280 138 K C 0.564 177.166 176.600 0.002 0.000 1.008 138 K CA 1.415 57.705 56.287 0.005 0.000 1.050 138 K CB -0.487 32.012 32.500 -0.002 0.000 0.889 138 K HN 0.834 nan 8.250 nan 0.000 0.484 139 G N 2.024 110.823 108.800 -0.002 0.000 2.234 139 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.235 139 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.235 139 G C 0.289 175.183 174.900 -0.011 0.000 0.997 139 G CA 0.204 45.301 45.100 -0.005 0.000 0.623 139 G HN 0.676 nan 8.290 nan 0.000 0.514 143 Y N 4.802 125.169 120.300 0.112 0.000 2.335 143 Y HA 0.761 5.311 4.550 -0.001 0.000 0.338 143 Y C -0.464 175.564 175.900 0.213 0.000 0.977 143 Y CA -0.841 57.363 58.100 0.174 0.000 1.114 143 Y CB 1.838 40.374 38.460 0.127 0.000 1.182 143 Y HN 0.624 nan 8.280 nan 0.000 0.463 144 F N 4.447 124.570 119.950 0.288 0.000 2.499 144 F HA 0.586 5.112 4.527 -0.003 0.000 0.333 144 F C -1.215 174.762 175.800 0.295 0.000 1.138 144 F CA -1.401 56.739 58.000 0.233 0.000 0.945 144 F CB 0.902 40.060 39.000 0.263 0.000 1.181 144 F HN 0.357 nan 8.300 nan 0.000 0.435 145 K N 6.566 126.916 120.400 -0.083 0.000 2.323 145 K HA 0.668 4.986 4.320 -0.003 0.000 0.259 145 K C -0.483 175.916 176.600 -0.335 0.000 0.947 145 K CA -0.754 55.456 56.287 -0.128 0.000 0.819 145 K CB 2.537 35.114 32.500 0.129 0.000 1.109 145 K HN 0.490 nan 8.250 nan 0.000 0.429 146 V N -0.627 119.091 119.914 -0.326 0.000 7.022 146 V HA 0.477 4.595 4.120 -0.003 0.000 0.242 146 V C 1.503 177.536 176.094 -0.102 0.000 1.627 146 V CA 0.356 62.529 62.300 -0.212 0.000 0.737 146 V CB -0.618 31.081 31.823 -0.207 0.000 1.827 146 V HN 0.739 nan 8.190 nan 0.000 0.336 147 G N 2.035 110.797 108.800 -0.063 0.000 2.802 147 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.222 147 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.222 147 G C 0.747 175.622 174.900 -0.042 0.000 1.248 147 G CA 2.243 47.321 45.100 -0.038 0.000 0.787 147 G HN 1.501 nan 8.290 nan 0.000 0.643 148 N N -1.354 117.322 118.700 -0.038 0.000 2.330 148 N HA 0.208 4.946 4.740 -0.003 0.000 0.249 148 N C -0.627 174.868 175.510 -0.025 0.000 1.413 148 N CA -0.169 52.861 53.050 -0.034 0.000 0.817 148 N CB 0.310 38.782 38.487 -0.024 0.000 1.362 148 N HN 0.480 nan 8.380 nan 0.000 0.499 149 E N -0.494 119.690 120.200 -0.027 0.000 2.299 149 E HA 0.500 4.849 4.350 -0.003 0.000 0.265 149 E C -0.892 175.712 176.600 0.007 0.000 0.911 149 E CA -1.095 55.301 56.400 -0.007 0.000 0.789 149 E CB 1.761 31.463 29.700 0.003 0.000 1.246 149 E HN 0.022 nan 8.360 nan 0.000 0.427 150 T N 2.008 116.589 114.554 0.045 0.000 3.378 150 T HA 0.250 4.598 4.350 -0.003 0.000 0.359 150 T C -0.258 174.521 174.700 0.131 0.000 1.815 150 T CA -0.594 61.573 62.100 0.112 0.000 1.509 150 T CB -0.161 68.786 68.868 0.131 0.000 1.049 150 T HN 0.146 nan 8.240 nan 0.000 0.705 151 R N 2.644 123.223 120.500 0.132 0.000 2.583 151 R HA 0.153 4.491 4.340 -0.003 0.000 0.274 151 R C 0.094 176.430 176.300 0.060 0.000 0.998 151 R CA 0.767 56.919 56.100 0.087 0.000 1.081 151 R CB 0.178 30.670 30.300 0.321 0.000 0.940 151 R HN 0.399 nan 8.270 nan 0.000 0.413 152 K N 3.046 123.299 120.400 -0.245 0.000 2.324 152 K HA 0.398 4.716 4.320 -0.003 0.000 0.253 152 K C -1.272 175.034 176.600 -0.490 0.000 0.932 152 K CA -0.665 55.481 56.287 -0.234 0.000 0.799 152 K CB 1.887 34.303 32.500 -0.141 0.000 1.154 152 K HN 0.362 nan 8.250 nan 0.000 0.425 153 Y N 0.242 120.457 120.300 -0.142 0.000 2.609 153 Y HA 0.439 4.987 4.550 -0.004 0.000 0.342 153 Y C 0.027 175.838 175.900 -0.149 0.000 1.058 153 Y CA -1.133 56.901 58.100 -0.109 0.000 1.055 153 Y CB 1.508 39.918 38.460 -0.083 0.000 1.292 153 Y HN 0.332 nan 8.280 nan 0.000 0.476 157 S N -0.369 115.317 115.700 -0.023 0.000 2.527 157 S HA 0.223 4.691 4.470 -0.003 0.000 0.222 157 S C 0.866 175.429 174.600 -0.061 0.000 0.985 157 S CA -0.208 57.972 58.200 -0.034 0.000 0.921 157 S CB -0.419 62.764 63.200 -0.029 0.000 0.772 157 S HN 0.652 nan 8.310 nan 0.000 0.529 158 I N 4.544 125.075 120.570 -0.066 0.000 2.311 158 I HA 0.349 4.517 4.170 -0.003 0.000 0.297 158 I C 0.326 176.339 176.117 -0.174 0.000 1.131 158 I CA 0.151 61.388 61.300 -0.106 0.000 1.289 158 I CB -0.969 36.983 38.000 -0.080 0.000 1.446 158 I HN 0.464 nan 8.210 nan 0.000 0.524 159 R N 3.170 123.497 120.500 -0.289 0.000 2.604 159 R HA 0.375 4.713 4.340 -0.003 0.000 0.270 159 R C -0.685 175.092 176.300 -0.871 0.000 1.052 159 R CA -0.923 54.799 56.100 -0.630 0.000 0.902 159 R CB 1.226 31.371 30.300 -0.259 0.000 1.233 159 R HN 0.239 nan 8.270 nan 0.000 0.455 160 D N 0.602 119.926 120.400 -1.794 0.000 2.699 160 D HA -0.143 4.495 4.640 -0.003 0.000 0.239 160 D C -0.766 175.274 176.300 -0.435 0.000 1.136 160 D CA 1.290 54.715 54.000 -0.959 0.000 0.668 160 D CB -0.442 40.120 40.800 -0.396 0.000 1.060 160 D HN 0.529 nan 8.370 nan 0.000 0.429 161 V N -2.093 117.582 119.914 -0.397 0.000 2.680 161 V HA 0.607 4.725 4.120 -0.003 0.000 0.309 161 V C 0.600 176.615 176.094 -0.132 0.000 1.052 161 V CA -1.208 60.969 62.300 -0.205 0.000 0.908 161 V CB 1.975 33.690 31.823 -0.180 0.000 1.001 161 V HN 0.056 nan 8.190 nan 0.000 0.431 162 K N 3.536 123.892 120.400 -0.075 0.000 2.319 162 K HA 0.262 4.580 4.320 -0.003 0.000 0.265 162 K C -1.794 174.786 176.600 -0.034 0.000 1.000 162 K CA -1.068 55.198 56.287 -0.036 0.000 0.943 162 K CB 0.866 33.355 32.500 -0.018 0.000 0.950 162 K HN 0.471 nan 8.250 nan 0.000 0.485 163 P HA -0.209 nan 4.420 nan 0.000 0.216 163 P C 1.176 178.468 177.300 -0.013 0.000 1.153 163 P CA 1.580 64.674 63.100 -0.010 0.000 0.858 163 P CB 0.026 31.731 31.700 0.009 0.000 0.789 164 T N -4.523 110.026 114.554 -0.009 0.000 3.007 164 T HA -0.080 4.268 4.350 -0.003 0.000 0.270 164 T C 1.032 175.722 174.700 -0.016 0.000 1.107 164 T CA 1.028 63.122 62.100 -0.009 0.000 1.118 164 T CB -0.723 68.142 68.868 -0.005 0.000 0.889 164 T HN 0.020 nan 8.240 nan 0.000 0.506 165 D N 1.155 121.540 120.400 -0.025 0.000 2.325 165 D HA 0.199 4.837 4.640 -0.003 0.000 0.225 165 D C -0.138 176.139 176.300 -0.038 0.000 1.096 165 D CA -0.026 53.955 54.000 -0.031 0.000 0.844 165 D CB 0.419 41.196 40.800 -0.039 0.000 0.925 165 D HN 0.308 nan 8.370 nan 0.000 0.513 166 V N 1.433 121.326 119.914 -0.034 0.000 2.389 166 V HA 0.341 4.459 4.120 -0.003 0.000 0.264 166 V C 1.306 177.385 176.094 -0.026 0.000 1.049 166 V CA -0.758 61.520 62.300 -0.036 0.000 0.932 166 V CB 0.946 32.749 31.823 -0.033 0.000 1.011 166 V HN 0.064 nan 8.190 nan 0.000 0.475 167 G N 2.841 111.625 108.800 -0.027 0.000 2.554 167 G HA2 0.237 4.196 3.960 -0.003 0.000 0.238 167 G HA3 0.237 4.196 3.960 -0.003 0.000 0.238 167 G C 1.086 175.976 174.900 -0.016 0.000 1.259 167 G CA 0.039 45.126 45.100 -0.020 0.000 0.843 167 G HN 0.674 nan 8.290 nan 0.000 0.582 168 V N 1.939 121.845 119.914 -0.012 0.000 2.867 168 V HA -0.024 4.094 4.120 -0.003 0.000 0.260 168 V C 1.844 177.933 176.094 -0.009 0.000 1.099 168 V CA 1.428 63.723 62.300 -0.009 0.000 1.122 168 V CB -0.209 31.610 31.823 -0.007 0.000 0.708 168 V HN 0.461 nan 8.190 nan 0.000 0.490 169 L N -0.523 120.694 121.223 -0.010 0.000 3.014 169 L HA 0.416 4.754 4.340 -0.003 0.000 0.263 169 L C 1.270 178.133 176.870 -0.012 0.000 1.207 169 L CA 0.566 55.401 54.840 -0.009 0.000 1.017 169 L CB 0.275 42.329 42.059 -0.008 0.000 1.360 169 L HN 0.193 nan 8.230 nan 0.000 0.560 170 D N -0.235 120.155 120.400 -0.016 0.000 2.216 170 D HA -0.025 4.613 4.640 -0.003 0.000 0.208 170 D C 0.736 177.025 176.300 -0.018 0.000 0.960 170 D CA 0.471 54.458 54.000 -0.021 0.000 0.861 170 D CB 0.512 41.294 40.800 -0.030 0.000 0.985 170 D HN 0.467 nan 8.370 nan 0.000 0.493 171 E N 0.854 121.045 120.200 -0.015 0.000 2.242 171 E HA 0.134 4.482 4.350 -0.003 0.000 0.275 171 E C -0.579 176.018 176.600 -0.004 0.000 1.002 171 E CA -0.423 55.971 56.400 -0.011 0.000 0.841 171 E CB 0.658 30.351 29.700 -0.012 0.000 1.109 171 E HN -0.088 nan 8.360 nan 0.000 0.394 172 Q N 2.525 122.325 119.800 0.001 0.000 2.448 172 Q HA -0.239 4.099 4.340 -0.003 0.000 0.356 172 Q C 0.392 176.395 176.000 0.006 0.000 1.430 172 Q CA 0.184 55.991 55.803 0.007 0.000 1.011 172 Q CB -0.501 28.241 28.738 0.007 0.000 1.203 172 Q HN 0.577 nan 8.270 nan 0.000 0.351 173 K N -0.391 120.012 120.400 0.006 0.000 1.977 173 K HA -0.141 4.177 4.320 -0.003 0.000 0.218 173 K C 1.387 177.990 176.600 0.005 0.000 1.051 173 K CA 1.931 58.221 56.287 0.004 0.000 0.953 173 K CB -0.228 32.274 32.500 0.004 0.000 0.727 173 K HN 0.540 nan 8.250 nan 0.000 0.445 174 G N -0.147 108.658 108.800 0.008 0.000 3.359 174 G HA2 0.135 4.093 3.960 -0.003 0.000 0.187 174 G HA3 0.135 4.093 3.960 -0.003 0.000 0.187 174 G C 0.550 175.457 174.900 0.011 0.000 1.294 174 G CA -0.062 45.043 45.100 0.008 0.000 0.769 174 G HN 0.116 nan 8.290 nan 0.000 0.733 175 K N 0.818 121.224 120.400 0.011 0.000 2.367 175 K HA 0.205 4.523 4.320 -0.003 0.000 0.194 175 K C -0.062 176.548 176.600 0.017 0.000 1.027 175 K CA -0.096 56.199 56.287 0.013 0.000 1.075 175 K CB 0.005 32.510 32.500 0.009 0.000 0.845 175 K HN 0.241 nan 8.250 nan 0.000 0.529 176 D N 2.060 122.470 120.400 0.018 0.000 2.424 176 D HA -0.011 4.627 4.640 -0.003 0.000 0.244 176 D C -0.160 176.167 176.300 0.045 0.000 1.134 176 D CA 0.335 54.349 54.000 0.023 0.000 0.881 176 D CB 0.829 41.642 40.800 0.021 0.000 1.191 176 D HN 0.074 nan 8.370 nan 0.000 0.445 177 K N 1.462 121.896 120.400 0.056 0.000 2.336 177 K HA 0.069 4.388 4.320 -0.003 0.000 0.262 177 K C 0.346 177.050 176.600 0.173 0.000 0.992 177 K CA 0.132 56.481 56.287 0.105 0.000 0.927 177 K CB 0.683 33.252 32.500 0.114 0.000 0.956 177 K HN 0.413 nan 8.250 nan 0.000 0.495 178 Q N 1.390 121.297 119.800 0.179 0.000 2.421 178 Q HA 0.464 4.802 4.340 -0.003 0.000 0.280 178 Q C -1.984 174.009 176.000 -0.011 0.000 1.085 178 Q CA -0.938 54.941 55.803 0.126 0.000 0.807 178 Q CB 1.559 30.325 28.738 0.048 0.000 1.405 178 Q HN 0.315 nan 8.270 nan 0.000 0.419 179 L N 1.461 122.562 121.223 -0.203 0.000 2.376 179 L HA 0.538 4.876 4.340 -0.003 0.000 0.275 179 L C -1.269 175.450 176.870 -0.251 0.000 0.987 179 L CA 0.105 54.691 54.840 -0.424 0.000 0.828 179 L CB 2.317 43.786 42.059 -0.984 0.000 1.249 179 L HN 0.608 nan 8.230 nan 0.000 0.409 180 T N 6.111 120.558 114.554 -0.179 0.000 2.788 180 T HA 0.561 4.909 4.350 -0.003 0.000 0.296 180 T C -0.313 174.328 174.700 -0.098 0.000 1.009 180 T CA -0.269 61.771 62.100 -0.100 0.000 0.949 180 T CB 0.367 69.209 68.868 -0.044 0.000 0.946 180 T HN 0.343 nan 8.240 nan 0.000 0.453 181 L N 4.837 126.001 121.223 -0.099 0.000 2.295 181 L HA 0.645 4.983 4.340 -0.003 0.000 0.285 181 L C -0.363 176.527 176.870 0.033 0.000 1.035 181 L CA -0.861 53.900 54.840 -0.130 0.000 0.806 181 L CB 1.202 42.981 42.059 -0.467 0.000 1.214 181 L HN 0.498 nan 8.230 nan 0.000 0.426 182 I N 1.861 122.497 120.570 0.109 0.000 2.466 182 I HA 0.270 4.438 4.170 -0.003 0.000 0.289 182 I C 0.161 176.369 176.117 0.151 0.000 1.026 182 I CA -0.514 60.861 61.300 0.124 0.000 1.078 182 I CB 2.370 40.395 38.000 0.042 0.000 1.249 182 I HN 0.574 nan 8.210 nan 0.000 0.429 183 T N 2.762 117.408 114.554 0.154 0.000 2.806 183 T HA 0.780 5.128 4.350 -0.003 0.000 0.290 183 T C -0.211 174.441 174.700 -0.080 0.000 0.966 183 T CA -0.634 61.516 62.100 0.082 0.000 1.060 183 T CB 1.538 70.498 68.868 0.154 0.000 0.927 183 T HN 0.656 nan 8.240 nan 0.000 0.485 184 A N 2.780 125.400 122.820 -0.333 0.000 2.342 184 A HA 0.776 5.095 4.320 -0.003 0.000 0.323 184 A C -0.584 176.777 177.584 -0.372 0.000 1.125 184 A CA -0.649 51.062 52.037 -0.542 0.000 0.785 184 A CB 1.332 19.459 19.000 -1.455 0.000 1.221 184 A HN 0.934 nan 8.150 nan 0.000 0.463 185 D N 0.444 120.905 120.400 0.101 0.000 2.615 185 D HA 0.437 5.075 4.640 -0.003 0.000 0.267 185 D C -1.385 175.201 176.300 0.476 0.000 1.236 185 D CA 0.118 54.312 54.000 0.322 0.000 0.839 185 D CB 1.281 42.202 40.800 0.202 0.000 1.380 185 D HN 0.579 nan 8.370 nan 0.000 0.433 186 D N 0.508 121.134 120.400 0.376 0.000 2.828 186 D HA -0.254 4.384 4.640 -0.003 0.000 0.241 186 D C -1.192 175.223 176.300 0.192 0.000 1.142 186 D CA 0.618 54.760 54.000 0.236 0.000 0.755 186 D CB -1.321 39.573 40.800 0.157 0.000 1.014 186 D HN 0.265 nan 8.370 nan 0.000 0.420 187 Y N 1.445 121.718 120.300 -0.045 0.000 2.442 187 Y HA 0.289 4.838 4.550 -0.003 0.000 0.330 187 Y C 0.422 176.152 175.900 -0.283 0.000 1.129 187 Y CA -0.659 57.171 58.100 -0.450 0.000 1.365 187 Y CB 0.647 38.472 38.460 -1.058 0.000 1.233 187 Y HN 0.166 nan 8.280 nan 0.000 0.529 188 N N 4.551 122.704 118.700 -0.912 0.000 2.558 188 N HA 0.097 4.835 4.740 -0.003 0.000 0.242 188 N C 0.378 175.352 175.510 -0.894 0.000 0.979 188 N CA -0.311 52.356 53.050 -0.639 0.000 0.931 188 N CB 0.549 38.807 38.487 -0.383 0.000 1.122 188 N HN 0.775 nan 8.380 nan 0.000 0.508 189 E N 2.646 122.521 120.200 -0.542 0.000 2.265 189 E HA -0.213 4.135 4.350 -0.003 0.000 0.196 189 E C 0.662 177.135 176.600 -0.211 0.000 0.996 189 E CA 0.792 57.027 56.400 -0.274 0.000 0.832 189 E CB 0.040 29.730 29.700 -0.017 0.000 0.756 189 E HN 0.434 nan 8.360 nan 0.000 0.491 190 K N 0.822 121.097 120.400 -0.207 0.000 2.002 190 K HA -0.101 4.217 4.320 -0.003 0.000 0.209 190 K C 2.408 178.921 176.600 -0.145 0.000 1.048 190 K CA 2.101 58.305 56.287 -0.139 0.000 0.930 190 K CB -0.599 31.831 32.500 -0.118 0.000 0.714 190 K HN 0.435 nan 8.250 nan 0.000 0.438 191 T N -3.334 111.098 114.554 -0.204 0.000 3.040 191 T HA 0.242 4.590 4.350 -0.003 0.000 0.250 191 T C 1.095 175.675 174.700 -0.199 0.000 1.058 191 T CA 0.560 62.560 62.100 -0.167 0.000 0.988 191 T CB 0.371 69.154 68.868 -0.142 0.000 0.993 191 T HN 0.337 nan 8.240 nan 0.000 0.519 192 G N 0.731 109.315 108.800 -0.360 0.000 2.246 192 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.273 192 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.273 192 G C -0.169 174.555 174.900 -0.292 0.000 1.055 192 G CA 0.075 44.980 45.100 -0.326 0.000 0.851 192 G HN 0.797 nan 8.290 nan 0.000 0.500 193 V N -0.174 119.437 119.914 -0.506 0.000 2.577 193 V HA 0.586 4.704 4.120 -0.003 0.000 0.303 193 V C -0.094 175.865 176.094 -0.224 0.000 1.042 193 V CA -1.188 60.982 62.300 -0.216 0.000 0.872 193 V CB 1.428 33.198 31.823 -0.088 0.000 0.998 193 V HN 0.374 nan 8.190 nan 0.000 0.423 194 W N 4.148 125.494 121.300 0.076 0.000 2.605 194 W HA 0.293 4.952 4.660 -0.003 0.000 0.327 194 W C 1.414 177.950 176.519 0.028 0.000 1.332 194 W CA -0.211 57.196 57.345 0.103 0.000 1.403 194 W CB 0.333 29.860 29.460 0.110 0.000 1.452 194 W HN 0.619 nan 8.180 nan 0.000 0.503 195 E N 2.227 122.527 120.200 0.167 0.000 2.153 195 E HA -0.131 4.217 4.350 -0.003 0.000 0.194 195 E C 0.303 176.978 176.600 0.125 0.000 0.988 195 E CA 1.162 57.621 56.400 0.099 0.000 0.811 195 E CB 0.135 29.861 29.700 0.043 0.000 0.746 195 E HN 0.401 nan 8.360 nan 0.000 0.466 196 K N 1.450 121.954 120.400 0.173 0.000 2.389 196 K HA 0.360 4.678 4.320 -0.003 0.000 0.261 196 K C -0.146 176.534 176.600 0.134 0.000 1.014 196 K CA -0.166 56.203 56.287 0.137 0.000 0.920 196 K CB 1.549 34.129 32.500 0.133 0.000 1.149 196 K HN -0.087 nan 8.250 nan 0.000 0.444 197 R N 1.773 122.333 120.500 0.099 0.000 2.807 197 R HA 0.475 4.813 4.340 -0.003 0.000 0.276 197 R C -0.555 175.781 176.300 0.061 0.000 0.979 197 R CA -1.169 54.978 56.100 0.077 0.000 0.928 197 R CB 1.760 32.106 30.300 0.078 0.000 1.191 197 R HN 0.144 nan 8.270 nan 0.000 0.471 198 K N 2.149 122.595 120.400 0.077 0.000 2.427 198 K HA 0.471 4.789 4.320 -0.003 0.000 0.252 198 K C -0.785 175.857 176.600 0.069 0.000 0.931 198 K CA -0.752 55.564 56.287 0.049 0.000 0.793 198 K CB 2.183 34.752 32.500 0.115 0.000 1.211 198 K HN 0.415 nan 8.250 nan 0.000 0.426 199 I N 2.857 123.379 120.570 -0.079 0.000 2.412 199 I HA 0.450 4.618 4.170 -0.003 0.000 0.296 199 I C -0.460 175.511 176.117 -0.244 0.000 0.987 199 I CA -0.737 60.530 61.300 -0.054 0.000 1.180 199 I CB 0.542 38.502 38.000 -0.066 0.000 1.340 199 I HN 0.403 nan 8.210 nan 0.000 0.455 200 F N 4.537 124.425 119.950 -0.105 0.000 2.536 200 F HA 0.454 4.980 4.527 -0.003 0.000 0.322 200 F C -0.103 175.614 175.800 -0.139 0.000 1.144 200 F CA -0.753 57.168 58.000 -0.132 0.000 0.924 200 F CB 1.950 40.832 39.000 -0.197 0.000 1.181 200 F HN -0.023 nan 8.300 nan 0.000 0.438 201 V N 3.157 123.082 119.914 0.019 0.000 2.417 201 V HA 0.835 4.953 4.120 -0.003 0.000 0.291 201 V C -0.323 175.756 176.094 -0.025 0.000 1.024 201 V CA -0.780 61.506 62.300 -0.022 0.000 0.861 201 V CB 1.533 33.339 31.823 -0.029 0.000 0.985 201 V HN 0.837 nan 8.190 nan 0.000 0.436 202 A N 3.235 126.018 122.820 -0.062 0.000 2.330 202 A HA 0.747 5.065 4.320 -0.003 0.000 0.313 202 A C -0.032 177.593 177.584 0.068 0.000 1.124 202 A CA -0.449 51.572 52.037 -0.027 0.000 0.774 202 A CB 1.202 20.147 19.000 -0.092 0.000 1.198 202 A HN 0.670 nan 8.150 nan 0.000 0.465 203 T N 1.961 116.578 114.554 0.105 0.000 2.856 203 T HA 0.233 4.581 4.350 -0.003 0.000 0.292 203 T C 0.296 175.103 174.700 0.179 0.000 0.980 203 T CA -0.030 62.154 62.100 0.140 0.000 1.091 203 T CB 0.634 69.538 68.868 0.060 0.000 0.936 203 T HN 0.739 nan 8.240 nan 0.000 0.503 204 E N 2.487 122.786 120.200 0.165 0.000 2.415 204 E HA 0.256 4.604 4.350 -0.003 0.000 0.263 204 E C -0.393 176.138 176.600 -0.115 0.000 0.995 204 E CA -0.424 55.897 56.400 -0.132 0.000 0.915 204 E CB 0.409 29.997 29.700 -0.186 0.000 0.951 204 E HN 0.441 nan 8.360 nan 0.000 0.449 205 V N 1.598 121.408 119.914 -0.175 0.000 2.823 205 V HA 0.498 4.616 4.120 -0.003 0.000 0.312 205 V C -0.159 175.866 176.094 -0.115 0.000 1.072 205 V CA -1.144 61.094 62.300 -0.104 0.000 0.937 205 V CB 1.535 33.312 31.823 -0.075 0.000 1.013 205 V HN 0.756 nan 8.190 nan 0.000 0.430 206 K N 0.000 120.358 120.400 -0.069 0.000 2.780 206 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 206 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 206 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543