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 2g6b_1_A DATA FIRST_RESID 58 DATA SEQUENCE DFYDVAFKVM LVGDSGVGKT CLLVRFKDGA FLAGTFISTV GIDFRNKVLD DATA SEQUENCE VDGVKVKLQM WDTAGQXXXX XXXXAYYRDA HALLLLYDVT NKASFDNIQA DATA SEQUENCE WLTEIHEYAQ HDVALMLLGN KVDSAHERVV KREDGEKLAK EYGLPFMETS DATA SEQUENCE AKTGLNVDLA FTAIAKELKR 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 58 D HA 0.000 nan 4.640 nan 0.000 0.175 58 D C 0.000 176.116 176.300 -0.307 0.000 2.045 58 D CA 0.000 53.834 54.000 -0.277 0.000 0.868 58 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 59 F N 1.604 121.602 119.950 0.080 0.000 2.348 59 F HA 0.701 5.276 4.527 0.080 0.000 0.308 59 F C 0.303 176.192 175.800 0.149 0.000 1.175 59 F CA -0.287 57.736 58.000 0.038 0.000 1.080 59 F CB 0.728 39.687 39.000 -0.069 0.000 1.341 59 F HN 0.326 nan 8.300 nan 0.000 0.518 60 Y N -2.609 117.817 120.300 0.212 0.000 2.641 60 Y HA 0.357 4.921 4.550 0.024 0.000 0.333 60 Y C -0.706 175.237 175.900 0.071 0.000 1.174 60 Y CA -1.285 56.879 58.100 0.106 0.000 1.057 60 Y CB 0.479 38.978 38.460 0.066 0.000 1.322 60 Y HN 0.445 nan 8.280 nan 0.000 0.457 61 D N 0.568 121.097 120.400 0.214 0.000 2.277 61 D HA 0.116 4.807 4.640 0.084 0.000 0.209 61 D C -0.395 175.976 176.300 0.119 0.000 0.970 61 D CA 1.120 55.181 54.000 0.103 0.000 0.874 61 D CB 1.671 42.524 40.800 0.088 0.000 0.982 61 D HN 0.291 nan 8.370 nan 0.000 0.504 62 V N -0.339 119.694 119.914 0.197 0.000 3.120 62 V HA 0.666 4.836 4.120 0.084 0.000 0.303 62 V C -1.867 174.175 176.094 -0.086 0.000 1.238 62 V CA -0.747 61.564 62.300 0.018 0.000 1.008 62 V CB 2.178 33.942 31.823 -0.098 0.000 1.064 62 V HN 0.088 nan 8.190 nan 0.000 0.434 63 A N 4.676 127.281 122.820 -0.359 0.000 2.386 63 A HA 0.990 5.360 4.320 0.084 0.000 0.311 63 A C -1.614 175.527 177.584 -0.738 0.000 1.068 63 A CA -0.408 51.377 52.037 -0.421 0.000 0.743 63 A CB 1.385 20.225 19.000 -0.266 0.000 1.258 63 A HN 0.786 nan 8.150 nan 0.000 0.429 64 F N 0.281 120.213 119.950 -0.031 0.000 2.588 64 F HA 0.528 5.096 4.527 0.068 0.000 0.314 64 F C 0.196 176.135 175.800 0.233 0.000 1.069 64 F CA -0.589 57.441 58.000 0.050 0.000 0.931 64 F CB 2.483 41.483 39.000 -0.000 0.000 1.260 64 F HN 0.427 nan 8.300 nan 0.000 0.465 65 K N 1.857 122.674 120.400 0.695 0.000 2.240 65 K HA 0.691 5.062 4.320 0.084 0.000 0.271 65 K C -1.373 175.435 176.600 0.346 0.000 1.018 65 K CA -0.593 55.944 56.287 0.416 0.000 0.874 65 K CB 1.871 34.522 32.500 0.251 0.000 1.098 65 K HN 0.327 nan 8.250 nan 0.000 0.458 66 V N 4.661 124.773 119.914 0.330 0.000 2.540 66 V HA 0.450 4.620 4.120 0.084 0.000 0.302 66 V C -0.360 175.905 176.094 0.285 0.000 1.035 66 V CA -0.813 61.632 62.300 0.242 0.000 0.873 66 V CB 1.641 33.594 31.823 0.216 0.000 0.992 66 V HN 0.753 nan 8.190 nan 0.000 0.428 67 M N 4.896 124.596 119.600 0.167 0.000 2.456 67 M HA 0.592 5.123 4.480 0.084 0.000 0.324 67 M C -1.490 174.852 176.300 0.069 0.000 1.124 67 M CA -0.757 54.650 55.300 0.178 0.000 0.959 67 M CB 2.123 34.783 32.600 0.100 0.000 1.692 67 M HN 0.346 nan 8.290 nan 0.000 0.444 68 L N 3.453 124.735 121.223 0.098 0.000 2.289 68 L HA 0.708 5.098 4.340 0.084 0.000 0.285 68 L C -0.267 176.565 176.870 -0.063 0.000 1.049 68 L CA -0.432 54.406 54.840 -0.003 0.000 0.804 68 L CB 1.459 43.542 42.059 0.041 0.000 1.195 68 L HN 0.539 nan 8.230 nan 0.000 0.428 69 V N -0.131 119.650 119.914 -0.222 0.000 3.102 69 V HA 1.133 5.303 4.120 0.084 0.000 0.312 69 V C -0.119 175.500 176.094 -0.792 0.000 1.135 69 V CA -0.225 61.797 62.300 -0.463 0.000 1.022 69 V CB 1.560 33.135 31.823 -0.412 0.000 1.056 69 V HN 1.018 nan 8.190 nan 0.000 0.436 70 G N 0.790 108.728 108.800 -1.437 0.000 2.347 70 G HA2 0.306 4.317 3.960 0.084 0.000 0.321 70 G HA3 0.306 4.317 3.960 0.084 0.000 0.321 70 G C -1.623 173.041 174.900 -0.392 0.000 1.412 70 G CA -0.601 43.775 45.100 -1.207 0.000 0.990 70 G HN 0.968 nan 8.290 nan 0.000 0.637 71 D N 0.048 120.529 120.400 0.136 0.000 2.419 71 D HA 0.383 5.073 4.640 0.084 0.000 0.236 71 D C 1.117 177.544 176.300 0.212 0.000 1.165 71 D CA 0.790 55.010 54.000 0.366 0.000 0.882 71 D CB 1.154 42.145 40.800 0.318 0.000 1.201 71 D HN 0.518 nan 8.370 nan 0.000 0.443 72 S N 0.074 115.918 115.700 0.240 0.000 2.549 72 S HA 0.359 4.880 4.470 0.084 0.000 0.286 72 S C 1.274 175.975 174.600 0.170 0.000 1.314 72 S CA 0.594 58.929 58.200 0.226 0.000 1.062 72 S CB 0.086 63.435 63.200 0.249 0.000 0.865 72 S HN 0.689 nan 8.310 nan 0.000 0.498 73 G N 2.242 111.126 108.800 0.140 0.000 2.194 73 G HA2 -0.293 3.717 3.960 0.084 0.000 0.236 73 G HA3 -0.293 3.717 3.960 0.084 0.000 0.236 73 G C 0.794 175.642 174.900 -0.088 0.000 0.987 73 G CA 0.535 45.574 45.100 -0.102 0.000 0.635 73 G HN 1.717 nan 8.290 nan 0.000 0.520 74 V N -1.782 118.130 119.914 -0.002 0.000 2.970 74 V HA 0.505 4.676 4.120 0.084 0.000 0.260 74 V C 1.934 178.012 176.094 -0.026 0.000 1.100 74 V CA 1.964 64.255 62.300 -0.014 0.000 1.122 74 V CB -0.202 31.624 31.823 0.004 0.000 0.721 74 V HN 2.284 nan 8.190 nan 0.000 0.483 75 G N -0.150 108.653 108.800 0.005 0.000 2.151 75 G HA2 -0.186 3.825 3.960 0.084 0.000 0.140 75 G HA3 -0.186 3.825 3.960 0.084 0.000 0.140 75 G C 0.554 175.491 174.900 0.062 0.000 1.020 75 G CA 0.223 45.347 45.100 0.040 0.000 0.688 75 G HN 0.458 nan 8.290 nan 0.000 0.500 76 K N -0.025 120.408 120.400 0.054 0.000 2.020 76 K HA -0.109 4.262 4.320 0.084 0.000 0.212 76 K C 2.569 179.235 176.600 0.110 0.000 1.050 76 K CA 2.089 58.414 56.287 0.063 0.000 0.929 76 K CB -0.391 32.135 32.500 0.043 0.000 0.714 76 K HN 0.326 nan 8.250 nan 0.000 0.443 77 T N 1.039 115.665 114.554 0.120 0.000 2.708 77 T HA -0.175 4.226 4.350 0.084 0.000 0.266 77 T C 2.232 177.004 174.700 0.119 0.000 1.037 77 T CA 1.391 63.561 62.100 0.116 0.000 1.146 77 T CB -0.530 68.408 68.868 0.117 0.000 0.865 77 T HN 0.306 nan 8.240 nan 0.000 0.435 78 C N 0.816 120.201 119.300 0.141 0.000 2.425 78 C HA 0.046 4.557 4.460 0.084 0.000 0.277 78 C C 2.660 177.765 174.990 0.193 0.000 1.280 78 C CA 0.133 59.258 59.018 0.177 0.000 1.744 78 C CB -1.386 26.519 27.740 0.275 0.000 1.989 78 C HN 0.464 nan 8.230 nan 0.000 0.491 79 L N 0.236 121.562 121.223 0.172 0.000 2.046 79 L HA -0.102 4.289 4.340 0.084 0.000 0.208 79 L C 2.350 179.373 176.870 0.256 0.000 1.077 79 L CA 1.735 56.692 54.840 0.196 0.000 0.747 79 L CB -0.432 41.722 42.059 0.158 0.000 0.896 79 L HN 0.299 nan 8.230 nan 0.000 0.432 80 L N -2.009 119.345 121.223 0.220 0.000 2.056 80 L HA -0.199 4.192 4.340 0.084 0.000 0.207 80 L C 2.389 179.311 176.870 0.086 0.000 1.078 80 L CA 0.853 55.790 54.840 0.162 0.000 0.749 80 L CB -0.506 41.635 42.059 0.136 0.000 0.901 80 L HN 0.084 nan 8.230 nan 0.000 0.433 81 V N -0.038 119.925 119.914 0.082 0.000 2.343 81 V HA -0.286 3.885 4.120 0.084 0.000 0.247 81 V C 2.681 178.806 176.094 0.052 0.000 1.051 81 V CA 1.934 64.257 62.300 0.039 0.000 1.036 81 V CB -0.591 31.251 31.823 0.031 0.000 0.654 81 V HN 0.451 nan 8.190 nan 0.000 0.451 82 R N 0.324 120.898 120.500 0.123 0.000 2.073 82 R HA -0.188 4.202 4.340 0.084 0.000 0.234 82 R C 2.057 178.430 176.300 0.121 0.000 1.134 82 R CA 2.009 58.191 56.100 0.137 0.000 0.952 82 R CB -1.067 29.341 30.300 0.181 0.000 0.850 82 R HN 0.413 nan 8.270 nan 0.000 0.433 83 F N 1.271 121.184 119.950 -0.061 0.000 2.102 83 F HA -0.033 4.538 4.527 0.075 0.000 0.298 83 F C 1.976 177.658 175.800 -0.197 0.000 1.105 83 F CA 2.005 59.893 58.000 -0.186 0.000 1.239 83 F CB -0.534 38.125 39.000 -0.568 0.000 0.991 83 F HN 0.094 nan 8.300 nan 0.000 0.474 84 K N 0.221 120.433 120.400 -0.313 0.000 2.062 84 K HA -0.090 4.281 4.320 0.084 0.000 0.205 84 K C 1.303 177.742 176.600 -0.269 0.000 1.051 84 K CA 2.114 58.161 56.287 -0.401 0.000 0.941 84 K CB -0.435 31.923 32.500 -0.237 0.000 0.719 84 K HN 0.194 nan 8.250 nan 0.000 0.440 85 D N -1.432 118.877 120.400 -0.151 0.000 2.407 85 D HA 0.190 4.881 4.640 0.084 0.000 0.208 85 D C 0.540 176.800 176.300 -0.066 0.000 1.083 85 D CA 0.755 54.694 54.000 -0.102 0.000 0.844 85 D CB 0.690 41.448 40.800 -0.069 0.000 0.967 85 D HN 0.385 nan 8.370 nan 0.000 0.506 86 G N 0.813 109.584 108.800 -0.049 0.000 2.187 86 G HA2 -0.148 3.862 3.960 0.084 0.000 0.261 86 G HA3 -0.148 3.862 3.960 0.084 0.000 0.261 86 G C 0.387 175.304 174.900 0.027 0.000 1.000 86 G CA 0.572 45.667 45.100 -0.008 0.000 0.718 86 G HN 0.655 nan 8.290 nan 0.000 0.519 87 A N -0.990 121.856 122.820 0.043 0.000 2.413 87 A HA 0.833 5.204 4.320 0.084 0.000 0.307 87 A C -0.964 176.711 177.584 0.151 0.000 1.087 87 A CA -0.681 51.401 52.037 0.074 0.000 0.750 87 A CB 1.654 20.669 19.000 0.026 0.000 1.296 87 A HN 1.335 nan 8.150 nan 0.000 0.423 88 F N 1.396 121.349 119.950 0.004 0.000 2.427 88 F HA 0.594 5.170 4.527 0.081 0.000 0.348 88 F C -0.167 175.639 175.800 0.009 0.000 1.125 88 F CA -0.796 57.210 58.000 0.011 0.000 0.989 88 F CB 1.248 40.254 39.000 0.011 0.000 1.165 88 F HN 0.731 nan 8.300 nan 0.000 0.442 89 L N 5.115 126.026 121.223 -0.521 0.000 2.261 89 L HA 0.822 5.213 4.340 0.084 0.000 0.289 89 L C 0.568 176.937 176.870 -0.836 0.000 1.059 89 L CA -0.222 54.340 54.840 -0.464 0.000 0.816 89 L CB 0.259 42.167 42.059 -0.251 0.000 1.191 89 L HN 1.014 nan 8.230 nan 0.000 0.431 90 A N 3.366 125.825 122.820 -0.602 0.000 3.051 90 A HA 0.593 4.964 4.320 0.084 0.000 0.257 90 A C 1.092 178.567 177.584 -0.182 0.000 1.785 90 A CA 0.466 52.269 52.037 -0.389 0.000 1.420 90 A CB -1.083 17.912 19.000 -0.008 0.000 1.063 90 A HN 1.600 nan 8.150 nan 0.000 0.630 91 G N -0.373 108.307 108.800 -0.199 0.000 2.849 91 G HA2 0.458 4.468 3.960 0.084 0.000 0.174 91 G HA3 0.458 4.468 3.960 0.084 0.000 0.174 91 G C 0.016 174.906 174.900 -0.018 0.000 1.370 91 G CA -0.248 44.798 45.100 -0.089 0.000 1.040 91 G HN 0.317 nan 8.290 nan 0.000 0.582 92 T N 1.089 115.645 114.554 0.003 0.000 2.870 92 T HA 0.213 4.613 4.350 0.084 0.000 0.300 92 T C -0.441 174.331 174.700 0.120 0.000 0.989 92 T CA -0.114 62.014 62.100 0.048 0.000 1.139 92 T CB 0.825 69.699 68.868 0.010 0.000 0.920 92 T HN 0.272 nan 8.240 nan 0.000 0.537 93 F N 5.143 125.091 119.950 -0.005 0.000 2.487 93 F HA 0.344 4.921 4.527 0.083 0.000 0.364 93 F C -0.357 175.447 175.800 0.007 0.000 1.126 93 F CA -1.761 56.243 58.000 0.008 0.000 1.135 93 F CB -0.610 38.405 39.000 0.026 0.000 1.127 93 F HN 0.416 nan 8.300 nan 0.000 0.559 94 I N 5.605 126.072 120.570 -0.173 0.000 2.371 94 I HA 0.118 4.339 4.170 0.084 0.000 0.282 94 I C 0.346 176.219 176.117 -0.407 0.000 1.031 94 I CA -0.534 60.569 61.300 -0.327 0.000 1.180 94 I CB 0.873 38.799 38.000 -0.122 0.000 1.336 94 I HN 0.394 nan 8.210 nan 0.000 0.467 95 S N 3.901 119.169 115.700 -0.720 0.000 2.544 95 S HA 0.058 4.579 4.470 0.084 0.000 0.290 95 S C 0.421 174.944 174.600 -0.128 0.000 1.276 95 S CA -0.071 57.896 58.200 -0.387 0.000 1.075 95 S CB 0.206 63.195 63.200 -0.352 0.000 0.849 95 S HN 0.523 nan 8.310 nan 0.000 0.494 96 T N 4.249 118.799 114.554 -0.007 0.000 2.834 96 T HA 0.120 4.520 4.350 0.084 0.000 0.298 96 T C 1.446 176.166 174.700 0.033 0.000 0.966 96 T CA -0.503 61.615 62.100 0.029 0.000 1.141 96 T CB 0.985 69.900 68.868 0.079 0.000 0.905 96 T HN 0.406 nan 8.240 nan 0.000 0.535 97 V N 2.714 122.642 119.914 0.023 0.000 2.685 97 V HA 0.240 4.411 4.120 0.084 0.000 0.244 97 V C 1.620 177.742 176.094 0.047 0.000 1.054 97 V CA 1.614 63.929 62.300 0.025 0.000 1.076 97 V CB -0.280 31.546 31.823 0.005 0.000 0.725 97 V HN 0.990 nan 8.190 nan 0.000 0.467 98 G N -0.133 108.706 108.800 0.064 0.000 3.286 98 G HA2 0.595 4.605 3.960 0.084 0.000 0.166 98 G HA3 0.595 4.605 3.960 0.084 0.000 0.166 98 G C -0.583 174.397 174.900 0.133 0.000 1.155 98 G CA -0.135 45.017 45.100 0.086 0.000 0.871 98 G HN 0.300 nan 8.290 nan 0.000 0.637 99 I N -1.064 119.618 120.570 0.186 0.000 2.892 99 I HA 0.855 5.075 4.170 0.084 0.000 0.306 99 I C -2.008 174.327 176.117 0.363 0.000 1.078 99 I CA -1.035 60.451 61.300 0.311 0.000 1.032 99 I CB 2.665 40.874 38.000 0.348 0.000 1.229 99 I HN 0.630 nan 8.210 nan 0.000 0.435 100 D N 3.082 123.707 120.400 0.374 0.000 2.623 100 D HA 0.544 5.234 4.640 0.084 0.000 0.241 100 D C -1.161 175.032 176.300 -0.179 0.000 1.241 100 D CA -0.524 53.536 54.000 0.100 0.000 0.788 100 D CB 1.574 42.367 40.800 -0.011 0.000 1.413 100 D HN 0.688 nan 8.370 nan 0.000 0.429 101 F N -1.044 118.500 119.950 -0.676 0.000 2.579 101 F HA 0.863 5.435 4.527 0.075 0.000 0.324 101 F C -0.799 174.716 175.800 -0.475 0.000 1.058 101 F CA -0.928 56.522 58.000 -0.917 0.000 0.944 101 F CB 1.971 39.835 39.000 -1.893 0.000 1.245 101 F HN 0.623 nan 8.300 nan 0.000 0.477 102 R N 2.011 122.451 120.500 -0.100 0.000 2.680 102 R HA 0.477 4.868 4.340 0.084 0.000 0.269 102 R C -2.176 174.159 176.300 0.058 0.000 1.026 102 R CA -0.810 55.249 56.100 -0.069 0.000 0.889 102 R CB 1.477 31.685 30.300 -0.154 0.000 1.241 102 R HN 0.761 nan 8.270 nan 0.000 0.463 103 N N 1.461 120.183 118.700 0.037 0.000 2.443 103 N HA 0.411 5.202 4.740 0.084 0.000 0.295 103 N C -1.148 174.316 175.510 -0.078 0.000 1.076 103 N CA -0.555 52.495 53.050 0.001 0.000 0.919 103 N CB 2.127 40.620 38.487 0.010 0.000 1.176 103 N HN 0.553 nan 8.380 nan 0.000 0.487 104 K N 0.454 120.807 120.400 -0.080 0.000 2.525 104 K HA 0.445 4.815 4.320 0.084 0.000 0.254 104 K C -1.663 174.893 176.600 -0.073 0.000 0.934 104 K CA -0.605 55.599 56.287 -0.137 0.000 0.802 104 K CB 1.594 33.908 32.500 -0.310 0.000 1.295 104 K HN 0.168 nan 8.250 nan 0.000 0.433 105 V N 5.133 124.999 119.914 -0.080 0.000 2.394 105 V HA 0.447 4.617 4.120 0.084 0.000 0.282 105 V C -0.783 175.325 176.094 0.024 0.000 1.031 105 V CA -0.720 61.571 62.300 -0.015 0.000 0.881 105 V CB 1.022 32.853 31.823 0.012 0.000 0.982 105 V HN 0.555 nan 8.190 nan 0.000 0.451 106 L N 4.041 125.317 121.223 0.089 0.000 2.354 106 L HA 0.606 4.996 4.340 0.084 0.000 0.269 106 L C -0.291 176.645 176.870 0.109 0.000 1.005 106 L CA -0.603 54.309 54.840 0.120 0.000 0.819 106 L CB 1.537 43.714 42.059 0.197 0.000 1.311 106 L HN 0.425 nan 8.230 nan 0.000 0.423 107 D N 1.551 122.007 120.400 0.094 0.000 2.295 107 D HA 0.434 5.124 4.640 0.084 0.000 0.248 107 D C -0.754 175.597 176.300 0.084 0.000 1.154 107 D CA 0.109 54.159 54.000 0.084 0.000 0.857 107 D CB 1.794 42.633 40.800 0.065 0.000 1.117 107 D HN 0.141 nan 8.370 nan 0.000 0.468 108 V N 3.157 123.122 119.914 0.084 0.000 2.488 108 V HA 0.102 4.273 4.120 0.084 0.000 0.293 108 V C -0.421 175.712 176.094 0.064 0.000 1.027 108 V CA -0.882 61.462 62.300 0.073 0.000 0.862 108 V CB 1.624 33.496 31.823 0.082 0.000 1.008 108 V HN 0.525 nan 8.190 nan 0.000 0.428 109 D N 3.947 124.378 120.400 0.050 0.000 2.772 109 D HA -0.191 4.499 4.640 0.084 0.000 0.233 109 D C 1.370 177.697 176.300 0.045 0.000 1.143 109 D CA 1.798 55.824 54.000 0.043 0.000 0.700 109 D CB -1.139 39.686 40.800 0.042 0.000 1.076 109 D HN 1.483 nan 8.370 nan 0.000 0.430 110 G N -2.176 106.652 108.800 0.048 0.000 2.168 110 G HA2 -0.299 3.712 3.960 0.084 0.000 0.263 110 G HA3 -0.299 3.712 3.960 0.084 0.000 0.263 110 G C 0.362 175.296 174.900 0.057 0.000 0.977 110 G CA 0.449 45.577 45.100 0.047 0.000 0.659 110 G HN 0.632 nan 8.290 nan 0.000 0.533 111 V N 1.046 121.002 119.914 0.069 0.000 2.547 111 V HA 0.551 4.721 4.120 0.084 0.000 0.299 111 V C 0.160 176.316 176.094 0.105 0.000 1.040 111 V CA -1.126 61.225 62.300 0.085 0.000 0.913 111 V CB 1.922 33.800 31.823 0.091 0.000 0.992 111 V HN 0.174 nan 8.190 nan 0.000 0.449 112 K N 3.253 123.727 120.400 0.123 0.000 2.234 112 K HA 0.538 4.908 4.320 0.084 0.000 0.277 112 K C -1.024 175.687 176.600 0.184 0.000 1.038 112 K CA -0.353 56.024 56.287 0.150 0.000 0.888 112 K CB 1.826 34.428 32.500 0.169 0.000 1.091 112 K HN 0.409 nan 8.250 nan 0.000 0.467 113 V N 3.578 123.588 119.914 0.162 0.000 2.384 113 V HA 0.244 4.415 4.120 0.084 0.000 0.287 113 V C 0.214 176.350 176.094 0.070 0.000 1.020 113 V CA -0.924 61.473 62.300 0.162 0.000 0.850 113 V CB 1.561 33.522 31.823 0.229 0.000 0.987 113 V HN 0.584 nan 8.190 nan 0.000 0.436 114 K N 5.081 125.413 120.400 -0.113 0.000 2.234 114 K HA 0.563 4.934 4.320 0.084 0.000 0.282 114 K C -1.060 175.494 176.600 -0.078 0.000 1.039 114 K CA -0.513 55.602 56.287 -0.286 0.000 0.928 114 K CB 0.777 32.707 32.500 -0.951 0.000 1.039 114 K HN 0.607 nan 8.250 nan 0.000 0.470 115 L N 4.672 125.907 121.223 0.020 0.000 2.280 115 L HA 0.256 4.646 4.340 0.084 0.000 0.287 115 L C 0.033 176.936 176.870 0.054 0.000 1.023 115 L CA -0.534 54.380 54.840 0.123 0.000 0.819 115 L CB 1.565 43.763 42.059 0.230 0.000 1.212 115 L HN 0.644 nan 8.230 nan 0.000 0.420 116 Q N 4.776 124.607 119.800 0.051 0.000 2.406 116 Q HA 0.378 4.769 4.340 0.084 0.000 0.242 116 Q C -0.953 175.079 176.000 0.055 0.000 1.036 116 Q CA -0.336 55.447 55.803 -0.033 0.000 0.904 116 Q CB 0.773 29.420 28.738 -0.153 0.000 1.244 116 Q HN 0.592 nan 8.270 nan 0.000 0.478 117 M N 3.581 123.203 119.600 0.037 0.000 2.113 117 M HA 0.301 4.832 4.480 0.084 0.000 0.352 117 M C -1.337 174.978 176.300 0.024 0.000 1.170 117 M CA -0.373 55.006 55.300 0.132 0.000 1.053 117 M CB 0.961 33.664 32.600 0.172 0.000 1.601 117 M HN 0.432 nan 8.290 nan 0.000 0.459 118 W N 2.127 123.533 121.300 0.176 0.000 2.349 118 W HA 0.331 5.044 4.660 0.088 0.000 0.309 118 W C -0.043 176.556 176.519 0.134 0.000 1.083 118 W CA -0.225 57.222 57.345 0.170 0.000 1.224 118 W CB 0.722 30.267 29.460 0.142 0.000 1.256 118 W HN 0.453 nan 8.180 nan 0.000 0.461 119 D N 1.580 122.163 120.400 0.306 0.000 2.283 119 D HA 0.481 5.172 4.640 0.084 0.000 0.248 119 D C -0.015 176.436 176.300 0.252 0.000 1.072 119 D CA 0.258 54.391 54.000 0.222 0.000 0.929 119 D CB 1.326 42.213 40.800 0.146 0.000 1.182 119 D HN 0.346 nan 8.370 nan 0.000 0.433 120 T N -1.520 113.145 114.554 0.185 0.000 2.864 120 T HA 0.731 5.132 4.350 0.084 0.000 0.299 120 T C -0.698 174.090 174.700 0.147 0.000 1.166 120 T CA -1.021 61.187 62.100 0.180 0.000 1.007 120 T CB 1.134 70.114 68.868 0.188 0.000 1.219 120 T HN 0.355 nan 8.240 nan 0.000 0.506 121 A N 0.351 123.260 122.820 0.149 0.000 2.409 121 A HA 0.637 5.007 4.320 0.084 0.000 0.267 121 A C 1.386 179.089 177.584 0.199 0.000 1.127 121 A CA -0.074 52.049 52.037 0.144 0.000 0.795 121 A CB -0.157 18.911 19.000 0.114 0.000 1.061 121 A HN 1.302 nan 8.150 nan 0.000 0.502 122 G N 1.332 110.255 108.800 0.204 0.000 2.603 122 G HA2 0.095 4.106 3.960 0.084 0.000 0.214 122 G HA3 0.095 4.106 3.960 0.084 0.000 0.214 122 G C 0.730 175.802 174.900 0.288 0.000 1.140 122 G CA 0.094 45.370 45.100 0.293 0.000 0.800 122 G HN 0.772 nan 8.290 nan 0.000 0.533 133 Y N -0.982 119.245 120.300 -0.122 0.000 2.206 133 Y HA 0.030 4.630 4.550 0.084 0.000 0.292 133 Y C 2.214 178.130 175.900 0.026 0.000 1.123 133 Y CA 2.182 60.208 58.100 -0.124 0.000 1.142 133 Y CB -1.166 37.208 38.460 -0.143 0.000 1.006 133 Y HN 0.415 nan 8.280 nan 0.000 0.518 134 Y N 0.777 121.022 120.300 -0.092 0.000 2.096 134 Y HA -0.316 4.285 4.550 0.085 0.000 0.278 134 Y C 2.880 178.757 175.900 -0.039 0.000 1.192 134 Y CA 2.200 60.279 58.100 -0.035 0.000 1.143 134 Y CB -1.469 37.022 38.460 0.052 0.000 0.963 134 Y HN 0.432 nan 8.280 nan 0.000 0.505 135 R N 0.706 121.297 120.500 0.152 0.000 2.249 135 R HA -0.121 4.269 4.340 0.084 0.000 0.230 135 R C 1.538 177.835 176.300 -0.006 0.000 1.121 135 R CA 1.904 58.050 56.100 0.078 0.000 0.997 135 R CB -1.096 29.247 30.300 0.071 0.000 0.867 135 R HN 0.478 nan 8.270 nan 0.000 0.465 136 D N -0.655 119.708 120.400 -0.062 0.000 2.355 136 D HA 0.204 4.894 4.640 0.084 0.000 0.206 136 D C 0.767 176.916 176.300 -0.252 0.000 1.010 136 D CA 0.799 54.714 54.000 -0.142 0.000 0.875 136 D CB -0.030 40.673 40.800 -0.162 0.000 0.966 136 D HN 0.578 nan 8.370 nan 0.000 0.512 137 A N 0.307 123.011 122.820 -0.194 0.000 2.445 137 A HA 0.082 4.453 4.320 0.084 0.000 0.242 137 A C 0.449 177.892 177.584 -0.235 0.000 1.075 137 A CA 0.154 52.076 52.037 -0.191 0.000 0.777 137 A CB 0.128 19.070 19.000 -0.098 0.000 1.013 137 A HN 0.190 nan 8.150 nan 0.000 0.493 138 H N 0.545 119.668 119.070 0.088 0.000 2.520 138 H HA 0.465 5.072 4.556 0.086 0.000 0.279 138 H C 0.674 176.008 175.328 0.009 0.000 0.990 138 H CA 0.993 57.098 56.048 0.095 0.000 1.288 138 H CB 0.435 30.342 29.762 0.241 0.000 1.446 138 H HN 0.817 nan 8.280 nan 0.000 0.538 139 A N 0.518 123.392 122.820 0.090 0.000 2.572 139 A HA 0.616 4.986 4.320 0.084 0.000 0.295 139 A C -1.814 175.744 177.584 -0.043 0.000 1.072 139 A CA -0.640 51.394 52.037 -0.005 0.000 0.691 139 A CB 1.282 20.265 19.000 -0.027 0.000 1.291 139 A HN 0.114 nan 8.150 nan 0.000 0.404 140 L N 1.238 122.399 121.223 -0.103 0.000 2.385 140 L HA 0.529 4.919 4.340 0.084 0.000 0.273 140 L C -0.896 175.881 176.870 -0.155 0.000 0.990 140 L CA -0.174 54.579 54.840 -0.144 0.000 0.821 140 L CB 1.924 43.841 42.059 -0.236 0.000 1.279 140 L HN 0.634 nan 8.230 nan 0.000 0.412 141 L N 4.290 125.416 121.223 -0.162 0.000 2.264 141 L HA 0.438 4.829 4.340 0.084 0.000 0.289 141 L C -0.682 176.068 176.870 -0.199 0.000 1.044 141 L CA -0.561 54.158 54.840 -0.201 0.000 0.807 141 L CB 1.448 43.344 42.059 -0.272 0.000 1.192 141 L HN 0.372 nan 8.230 nan 0.000 0.425 142 L N 5.138 126.254 121.223 -0.178 0.000 2.272 142 L HA 0.538 4.929 4.340 0.084 0.000 0.289 142 L C -0.825 175.965 176.870 -0.132 0.000 1.032 142 L CA -0.174 54.550 54.840 -0.195 0.000 0.810 142 L CB 1.255 43.224 42.059 -0.149 0.000 1.205 142 L HN 0.337 nan 8.230 nan 0.000 0.422 143 L N 6.477 127.593 121.223 -0.179 0.000 2.334 143 L HA 0.591 4.981 4.340 0.084 0.000 0.276 143 L C -0.494 176.377 176.870 0.003 0.000 1.014 143 L CA -0.278 54.489 54.840 -0.122 0.000 0.815 143 L CB 1.481 43.450 42.059 -0.151 0.000 1.268 143 L HN 0.652 nan 8.230 nan 0.000 0.428 144 Y N -1.347 118.966 120.300 0.021 0.000 2.662 144 Y HA 0.805 5.406 4.550 0.085 0.000 0.335 144 Y C -0.911 175.026 175.900 0.061 0.000 1.066 144 Y CA -1.442 56.706 58.100 0.080 0.000 1.116 144 Y CB 1.183 39.771 38.460 0.214 0.000 1.308 144 Y HN 0.523 nan 8.280 nan 0.000 0.502 145 D N 0.794 121.306 120.400 0.186 0.000 2.344 145 D HA 0.196 4.886 4.640 0.084 0.000 0.239 145 D C 0.753 177.158 176.300 0.175 0.000 1.064 145 D CA -0.673 53.356 54.000 0.049 0.000 0.829 145 D CB 2.112 42.934 40.800 0.036 0.000 1.129 145 D HN 0.716 nan 8.370 nan 0.000 0.506 146 V N 2.208 122.154 119.914 0.054 0.000 2.867 146 V HA -0.095 4.075 4.120 0.084 0.000 0.260 146 V C 1.476 177.618 176.094 0.080 0.000 1.099 146 V CA 2.197 64.572 62.300 0.124 0.000 1.122 146 V CB -1.285 30.564 31.823 0.042 0.000 0.708 146 V HN 0.705 nan 8.190 nan 0.000 0.490 147 T N -3.014 111.571 114.554 0.053 0.000 3.086 147 T HA 0.143 4.544 4.350 0.084 0.000 0.250 147 T C 0.735 175.446 174.700 0.019 0.000 1.074 147 T CA 0.268 62.385 62.100 0.028 0.000 0.988 147 T CB -0.523 68.349 68.868 0.007 0.000 0.988 147 T HN 0.561 nan 8.240 nan 0.000 0.530 148 N N 1.279 120.015 118.700 0.060 0.000 2.569 148 N HA 0.220 5.011 4.740 0.084 0.000 0.254 148 N C 0.617 176.203 175.510 0.127 0.000 1.004 148 N CA -0.280 52.812 53.050 0.070 0.000 0.904 148 N CB 1.805 40.329 38.487 0.061 0.000 1.165 148 N HN 0.257 nan 8.380 nan 0.000 0.513 149 K N 3.036 123.496 120.400 0.100 0.000 2.147 149 K HA -0.072 4.298 4.320 0.084 0.000 0.205 149 K C 1.601 178.294 176.600 0.155 0.000 1.049 149 K CA 1.546 57.909 56.287 0.127 0.000 0.936 149 K CB 0.081 32.633 32.500 0.087 0.000 0.722 149 K HN 0.526 nan 8.250 nan 0.000 0.446 150 A N 0.985 123.875 122.820 0.116 0.000 1.933 150 A HA -0.177 4.193 4.320 0.084 0.000 0.218 150 A C 2.141 179.809 177.584 0.139 0.000 1.175 150 A CA 2.087 54.187 52.037 0.105 0.000 0.628 150 A CB -0.836 18.212 19.000 0.080 0.000 0.814 150 A HN 0.596 nan 8.150 nan 0.000 0.444 151 S N -1.206 114.605 115.700 0.184 0.000 2.382 151 S HA -0.176 4.345 4.470 0.084 0.000 0.228 151 S C 1.818 176.579 174.600 0.269 0.000 1.027 151 S CA 1.472 59.820 58.200 0.246 0.000 0.991 151 S CB -0.675 62.678 63.200 0.255 0.000 0.823 151 S HN 0.539 nan 8.310 nan 0.000 0.469 152 F N 2.983 122.950 119.950 0.029 0.000 2.163 152 F HA 0.059 4.635 4.527 0.083 0.000 0.297 152 F C 1.741 177.460 175.800 -0.134 0.000 1.094 152 F CA 1.405 59.252 58.000 -0.255 0.000 1.290 152 F CB -0.458 38.283 39.000 -0.432 0.000 1.017 152 F HN 0.101 nan 8.300 nan 0.000 0.483 153 D N 0.082 120.449 120.400 -0.055 0.000 2.218 153 D HA -0.156 4.535 4.640 0.084 0.000 0.204 153 D C 1.496 177.730 176.300 -0.109 0.000 0.976 153 D CA 0.927 54.855 54.000 -0.120 0.000 0.853 153 D CB -0.408 40.391 40.800 -0.001 0.000 0.939 153 D HN 0.331 nan 8.370 nan 0.000 0.481 154 N N 0.538 119.232 118.700 -0.010 0.000 2.461 154 N HA -0.015 4.775 4.740 0.084 0.000 0.188 154 N C 1.686 177.262 175.510 0.109 0.000 1.134 154 N CA -0.088 52.985 53.050 0.039 0.000 0.878 154 N CB 0.292 38.857 38.487 0.131 0.000 0.972 154 N HN 0.182 nan 8.380 nan 0.000 0.456 155 I N 1.415 121.999 120.570 0.024 0.000 2.163 155 I HA -0.274 3.946 4.170 0.084 0.000 0.243 155 I C 2.410 178.497 176.117 -0.050 0.000 1.085 155 I CA 1.235 62.556 61.300 0.034 0.000 1.347 155 I CB -0.995 36.891 38.000 -0.191 0.000 1.044 155 I HN 0.281 nan 8.210 nan 0.000 0.408 156 Q N 0.622 120.321 119.800 -0.167 0.000 2.135 156 Q HA -0.213 4.177 4.340 0.084 0.000 0.204 156 Q C 2.261 178.195 176.000 -0.111 0.000 0.981 156 Q CA 2.193 57.877 55.803 -0.199 0.000 0.856 156 Q CB 0.013 28.692 28.738 -0.099 0.000 0.902 156 Q HN 0.506 nan 8.270 nan 0.000 0.425 157 A N -0.156 122.611 122.820 -0.089 0.000 1.902 157 A HA -0.181 4.190 4.320 0.084 0.000 0.217 157 A C 1.606 179.118 177.584 -0.119 0.000 1.181 157 A CA 1.234 53.194 52.037 -0.128 0.000 0.623 157 A CB -1.158 17.716 19.000 -0.210 0.000 0.818 157 A HN 0.656 nan 8.150 nan 0.000 0.443 158 W N -0.032 121.233 121.300 -0.059 0.000 2.358 158 W HA -0.092 4.620 4.660 0.088 0.000 0.303 158 W C 2.096 178.550 176.519 -0.108 0.000 1.208 158 W CA 1.026 58.348 57.345 -0.039 0.000 1.274 158 W CB -0.332 29.102 29.460 -0.043 0.000 1.138 158 W HN 0.224 nan 8.180 nan 0.000 0.515 159 L N -0.654 120.574 121.223 0.008 0.000 2.046 159 L HA -0.218 4.172 4.340 0.084 0.000 0.208 159 L C 2.413 179.139 176.870 -0.241 0.000 1.077 159 L CA 1.524 56.207 54.840 -0.261 0.000 0.747 159 L CB -1.223 40.582 42.059 -0.424 0.000 0.896 159 L HN -0.068 nan 8.230 nan 0.000 0.432 160 T N -1.010 113.521 114.554 -0.038 0.000 2.684 160 T HA -0.269 4.132 4.350 0.084 0.000 0.267 160 T C 1.756 176.512 174.700 0.092 0.000 1.036 160 T CA 1.628 63.770 62.100 0.071 0.000 1.148 160 T CB -0.155 68.739 68.868 0.043 0.000 0.863 160 T HN 0.362 nan 8.240 nan 0.000 0.436 161 E N 0.367 120.639 120.200 0.120 0.000 2.038 161 E HA -0.126 4.274 4.350 0.084 0.000 0.195 161 E C 2.198 179.041 176.600 0.406 0.000 1.000 161 E CA 1.109 57.682 56.400 0.289 0.000 0.803 161 E CB -0.223 29.656 29.700 0.297 0.000 0.750 161 E HN 0.477 nan 8.360 nan 0.000 0.448 162 I N 0.165 120.879 120.570 0.239 0.000 2.127 162 I HA -0.318 3.903 4.170 0.084 0.000 0.241 162 I C 2.254 178.408 176.117 0.062 0.000 1.075 162 I CA 1.738 63.064 61.300 0.043 0.000 1.334 162 I CB -0.460 37.388 38.000 -0.254 0.000 1.040 162 I HN 0.253 nan 8.210 nan 0.000 0.405 163 H N -0.345 118.755 119.070 0.050 0.000 2.390 163 H HA -0.225 4.381 4.556 0.084 0.000 0.298 163 H C 2.237 177.568 175.328 0.005 0.000 1.106 163 H CA 1.554 57.611 56.048 0.015 0.000 1.297 163 H CB 0.044 29.811 29.762 0.008 0.000 1.375 163 H HN 0.406 nan 8.280 nan 0.000 0.509 164 E N -0.062 120.188 120.200 0.084 0.000 2.112 164 E HA -0.140 4.260 4.350 0.084 0.000 0.190 164 E C 0.799 177.208 176.600 -0.319 0.000 0.979 164 E CA 0.895 57.179 56.400 -0.194 0.000 0.814 164 E CB 0.252 29.711 29.700 -0.400 0.000 0.762 164 E HN 0.526 nan 8.360 nan 0.000 0.460 165 Y N -0.793 119.616 120.300 0.181 0.000 2.444 165 Y HA 0.407 5.007 4.550 0.083 0.000 0.252 165 Y C 0.537 176.563 175.900 0.210 0.000 1.091 165 Y CA 0.069 58.274 58.100 0.174 0.000 1.276 165 Y CB 0.709 39.240 38.460 0.117 0.000 1.170 165 Y HN -0.014 nan 8.280 nan 0.000 0.517 166 A N 0.304 123.314 122.820 0.318 0.000 2.264 166 A HA 0.384 4.754 4.320 0.084 0.000 0.304 166 A C 0.021 177.677 177.584 0.120 0.000 1.100 166 A CA -0.706 51.444 52.037 0.187 0.000 0.839 166 A CB 0.475 19.494 19.000 0.031 0.000 1.121 166 A HN 0.104 nan 8.150 nan 0.000 0.496 167 Q N -0.030 119.821 119.800 0.084 0.000 2.354 167 Q HA -0.104 4.286 4.340 0.084 0.000 0.310 167 Q C 0.579 176.639 176.000 0.100 0.000 1.104 167 Q CA 0.666 56.524 55.803 0.092 0.000 0.968 167 Q CB 0.209 28.989 28.738 0.071 0.000 1.251 167 Q HN 0.969 nan 8.270 nan 0.000 0.411 168 H N 1.623 120.726 119.070 0.055 0.000 2.491 168 H HA -0.100 4.506 4.556 0.085 0.000 0.290 168 H C 0.670 176.032 175.328 0.057 0.000 1.050 168 H CA 1.740 57.821 56.048 0.055 0.000 1.309 168 H CB 0.446 30.230 29.762 0.036 0.000 1.392 168 H HN 0.598 nan 8.280 nan 0.000 0.554 169 D N 0.446 120.893 120.400 0.078 0.000 2.395 169 D HA -0.009 4.681 4.640 0.084 0.000 0.226 169 D C 0.186 176.499 176.300 0.022 0.000 1.146 169 D CA 0.018 54.049 54.000 0.051 0.000 0.830 169 D CB -0.947 39.919 40.800 0.109 0.000 0.958 169 D HN 0.235 nan 8.370 nan 0.000 0.501 170 V N -1.623 118.286 119.914 -0.008 0.000 2.655 170 V HA 0.584 4.754 4.120 0.084 0.000 0.300 170 V C 0.699 176.771 176.094 -0.037 0.000 1.044 170 V CA -1.253 61.039 62.300 -0.012 0.000 1.095 170 V CB 0.227 32.023 31.823 -0.046 0.000 0.952 170 V HN 0.282 nan 8.190 nan 0.000 0.485 171 A N 5.691 128.487 122.820 -0.040 0.000 2.371 171 A HA 0.750 5.120 4.320 0.084 0.000 0.257 171 A C -0.234 177.305 177.584 -0.075 0.000 1.089 171 A CA -0.489 51.510 52.037 -0.063 0.000 0.794 171 A CB 0.071 19.013 19.000 -0.097 0.000 1.029 171 A HN 0.975 nan 8.150 nan 0.000 0.488 172 L N 1.321 122.503 121.223 -0.069 0.000 2.350 172 L HA 0.783 5.174 4.340 0.084 0.000 0.260 172 L C -0.297 176.531 176.870 -0.070 0.000 1.015 172 L CA -0.396 54.396 54.840 -0.080 0.000 0.821 172 L CB 2.204 44.222 42.059 -0.069 0.000 1.370 172 L HN 0.852 nan 8.230 nan 0.000 0.416 173 M N 2.454 122.003 119.600 -0.085 0.000 2.365 173 M HA 0.462 4.992 4.480 0.084 0.000 0.287 173 M C -2.249 174.023 176.300 -0.045 0.000 1.154 173 M CA -0.629 54.630 55.300 -0.068 0.000 0.941 173 M CB 2.550 35.068 32.600 -0.137 0.000 1.704 173 M HN 0.470 nan 8.290 nan 0.000 0.479 174 L N 5.453 126.713 121.223 0.063 0.000 2.282 174 L HA 0.688 5.078 4.340 0.084 0.000 0.288 174 L C -1.870 175.072 176.870 0.119 0.000 1.033 174 L CA -0.149 54.797 54.840 0.178 0.000 0.807 174 L CB 1.279 43.566 42.059 0.380 0.000 1.209 174 L HN 0.698 nan 8.230 nan 0.000 0.423 175 L N 5.097 126.317 121.223 -0.005 0.000 2.356 175 L HA 0.583 4.973 4.340 0.084 0.000 0.277 175 L C 0.342 176.987 176.870 -0.374 0.000 0.996 175 L CA -0.723 53.977 54.840 -0.234 0.000 0.822 175 L CB 1.851 43.747 42.059 -0.272 0.000 1.256 175 L HN 0.768 nan 8.230 nan 0.000 0.413 176 G N 1.547 110.030 108.800 -0.529 0.000 2.504 176 G HA2 0.269 4.279 3.960 0.084 0.000 0.326 176 G HA3 0.269 4.279 3.960 0.084 0.000 0.326 176 G C -0.522 174.074 174.900 -0.507 0.000 1.073 176 G CA -0.252 44.278 45.100 -0.949 0.000 1.030 176 G HN 0.560 nan 8.290 nan 0.000 0.448 177 N N 1.188 119.624 118.700 -0.441 0.000 2.447 177 N HA 0.325 5.115 4.740 0.084 0.000 0.271 177 N C 0.666 176.077 175.510 -0.164 0.000 1.226 177 N CA -0.557 52.345 53.050 -0.246 0.000 0.980 177 N CB 0.547 38.923 38.487 -0.185 0.000 1.206 177 N HN 0.454 nan 8.380 nan 0.000 0.558 178 K N -1.064 119.267 120.400 -0.115 0.000 3.167 178 K HA -0.105 4.265 4.320 0.084 0.000 0.272 178 K C -0.976 175.588 176.600 -0.060 0.000 1.137 178 K CA 0.187 56.434 56.287 -0.067 0.000 0.800 178 K CB -2.257 30.239 32.500 -0.007 0.000 1.253 178 K HN 0.207 nan 8.250 nan 0.000 0.497 179 V N 2.374 122.234 119.914 -0.090 0.000 2.276 179 V HA 0.103 4.274 4.120 0.084 0.000 0.249 179 V C 0.300 176.346 176.094 -0.081 0.000 1.160 179 V CA 0.513 62.769 62.300 -0.073 0.000 1.042 179 V CB -0.059 31.715 31.823 -0.080 0.000 1.224 179 V HN 0.482 nan 8.190 nan 0.000 0.496 180 D N 1.210 121.566 120.400 -0.072 0.000 2.713 180 D HA 0.229 4.920 4.640 0.084 0.000 0.306 180 D C 0.698 176.947 176.300 -0.084 0.000 1.299 180 D CA -0.387 53.558 54.000 -0.092 0.000 0.823 180 D CB 0.857 41.572 40.800 -0.141 0.000 1.353 180 D HN -0.067 nan 8.370 nan 0.000 0.447 181 S N -0.655 114.988 115.700 -0.095 0.000 2.419 181 S HA -0.118 4.402 4.470 0.084 0.000 0.235 181 S C 1.989 176.507 174.600 -0.137 0.000 1.019 181 S CA 1.128 59.273 58.200 -0.092 0.000 0.982 181 S CB -0.662 62.487 63.200 -0.084 0.000 0.789 181 S HN 0.606 nan 8.310 nan 0.000 0.490 182 A N 2.014 124.706 122.820 -0.214 0.000 1.892 182 A HA -0.106 4.264 4.320 0.084 0.000 0.218 182 A C 0.975 178.193 177.584 -0.610 0.000 1.188 182 A CA 1.177 52.949 52.037 -0.442 0.000 0.631 182 A CB -0.374 18.297 19.000 -0.548 0.000 0.822 182 A HN 0.593 nan 8.150 nan 0.000 0.447 183 H N -3.010 116.044 119.070 -0.026 0.000 2.907 183 H HA 0.590 5.197 4.556 0.083 0.000 0.361 183 H C -0.224 175.094 175.328 -0.017 0.000 1.194 183 H CA -0.167 55.871 56.048 -0.017 0.000 1.152 183 H CB 0.616 30.368 29.762 -0.016 0.000 1.867 183 H HN 0.304 nan 8.280 nan 0.000 0.561 184 E N 1.459 121.736 120.200 0.128 0.000 2.259 184 E HA 0.192 4.592 4.350 0.084 0.000 0.281 184 E C 0.406 177.038 176.600 0.054 0.000 1.037 184 E CA -0.806 55.631 56.400 0.062 0.000 0.854 184 E CB 0.751 30.478 29.700 0.045 0.000 1.051 184 E HN 0.529 nan 8.360 nan 0.000 0.409 185 R N 1.615 122.134 120.500 0.032 0.000 2.570 185 R HA 0.184 4.574 4.340 0.084 0.000 0.277 185 R C 0.770 177.079 176.300 0.014 0.000 1.039 185 R CA 0.814 56.927 56.100 0.022 0.000 1.065 185 R CB 0.558 30.863 30.300 0.010 0.000 0.964 185 R HN 0.642 nan 8.270 nan 0.000 0.428 186 V N 1.605 121.525 119.914 0.010 0.000 3.484 186 V HA 0.219 4.389 4.120 0.084 0.000 0.252 186 V C 0.189 176.258 176.094 -0.041 0.000 1.282 186 V CA -0.089 62.209 62.300 -0.003 0.000 1.104 186 V CB 0.747 32.577 31.823 0.012 0.000 0.868 186 V HN 0.336 nan 8.190 nan 0.000 0.457 187 V N 3.456 123.330 119.914 -0.066 0.000 2.364 187 V HA 0.480 4.650 4.120 0.084 0.000 0.272 187 V C 0.179 176.197 176.094 -0.127 0.000 1.036 187 V CA -0.730 61.451 62.300 -0.198 0.000 0.880 187 V CB 1.041 32.624 31.823 -0.400 0.000 0.991 187 V HN 0.274 nan 8.190 nan 0.000 0.460 188 K N 3.424 123.743 120.400 -0.135 0.000 2.295 188 K HA 0.199 4.569 4.320 0.084 0.000 0.270 188 K C 1.281 177.848 176.600 -0.055 0.000 1.011 188 K CA -0.033 56.212 56.287 -0.069 0.000 0.953 188 K CB 0.609 33.075 32.500 -0.056 0.000 0.956 188 K HN 0.545 nan 8.250 nan 0.000 0.477 189 R N 2.620 123.135 120.500 0.025 0.000 2.105 189 R HA -0.236 4.155 4.340 0.084 0.000 0.239 189 R C 2.019 178.335 176.300 0.027 0.000 1.135 189 R CA 2.268 58.436 56.100 0.114 0.000 0.967 189 R CB 0.026 30.417 30.300 0.151 0.000 0.861 189 R HN 0.758 nan 8.270 nan 0.000 0.442 190 E N 1.284 121.477 120.200 -0.011 0.000 2.085 190 E HA -0.230 4.170 4.350 0.084 0.000 0.194 190 E C 1.574 178.121 176.600 -0.088 0.000 0.994 190 E CA 1.780 58.157 56.400 -0.038 0.000 0.801 190 E CB -0.688 28.998 29.700 -0.023 0.000 0.743 190 E HN 0.506 nan 8.360 nan 0.000 0.453 191 D N -0.178 120.155 120.400 -0.112 0.000 2.144 191 D HA -0.041 4.650 4.640 0.084 0.000 0.200 191 D C 2.203 178.452 176.300 -0.085 0.000 0.978 191 D CA 1.351 55.292 54.000 -0.100 0.000 0.833 191 D CB -0.703 39.983 40.800 -0.189 0.000 0.961 191 D HN 0.466 nan 8.370 nan 0.000 0.470 192 G N 0.730 109.359 108.800 -0.284 0.000 2.403 192 G HA2 -0.220 3.790 3.960 0.084 0.000 0.216 192 G HA3 -0.220 3.790 3.960 0.084 0.000 0.216 192 G C 1.535 175.845 174.900 -0.984 0.000 1.154 192 G CA 0.332 45.150 45.100 -0.469 0.000 0.784 192 G HN 0.261 nan 8.290 nan 0.000 0.538 193 E N 0.128 119.849 120.200 -0.799 0.000 2.058 193 E HA -0.139 4.262 4.350 0.084 0.000 0.194 193 E C 2.334 178.803 176.600 -0.218 0.000 0.997 193 E CA 1.202 57.335 56.400 -0.445 0.000 0.801 193 E CB -0.084 29.543 29.700 -0.123 0.000 0.746 193 E HN 0.413 nan 8.360 nan 0.000 0.450 194 K N 0.567 120.881 120.400 -0.143 0.000 2.026 194 K HA -0.180 4.190 4.320 0.084 0.000 0.208 194 K C 2.188 178.766 176.600 -0.036 0.000 1.048 194 K CA 0.822 57.072 56.287 -0.062 0.000 0.929 194 K CB -0.098 32.383 32.500 -0.032 0.000 0.713 194 K HN -0.001 nan 8.250 nan 0.000 0.439 195 L N 1.004 122.222 121.223 -0.007 0.000 2.017 195 L HA -0.128 4.262 4.340 0.084 0.000 0.208 195 L C 2.224 179.161 176.870 0.112 0.000 1.073 195 L CA 2.141 57.018 54.840 0.061 0.000 0.745 195 L CB -0.851 41.233 42.059 0.042 0.000 0.894 195 L HN 0.258 nan 8.230 nan 0.000 0.432 196 A N -0.579 122.253 122.820 0.019 0.000 1.892 196 A HA -0.334 4.036 4.320 0.084 0.000 0.218 196 A C 2.468 180.105 177.584 0.088 0.000 1.188 196 A CA 2.318 54.405 52.037 0.084 0.000 0.631 196 A CB -0.764 18.272 19.000 0.061 0.000 0.822 196 A HN 0.511 nan 8.150 nan 0.000 0.447 197 K N -0.254 120.160 120.400 0.025 0.000 2.063 197 K HA -0.244 4.126 4.320 0.084 0.000 0.208 197 K C 2.086 178.676 176.600 -0.017 0.000 1.048 197 K CA 1.874 58.167 56.287 0.010 0.000 0.928 197 K CB -0.206 32.286 32.500 -0.013 0.000 0.713 197 K HN 0.666 nan 8.250 nan 0.000 0.442 198 E N -0.784 119.382 120.200 -0.057 0.000 2.204 198 E HA -0.197 4.203 4.350 0.084 0.000 0.195 198 E C 0.592 176.982 176.600 -0.350 0.000 0.990 198 E CA 1.148 57.420 56.400 -0.214 0.000 0.821 198 E CB 0.070 29.604 29.700 -0.276 0.000 0.750 198 E HN 0.476 nan 8.360 nan 0.000 0.477 199 Y N -1.275 119.029 120.300 0.006 0.000 2.531 199 Y HA 0.337 4.937 4.550 0.084 0.000 0.249 199 Y C 1.303 177.224 175.900 0.035 0.000 1.168 199 Y CA 0.175 58.294 58.100 0.031 0.000 1.226 199 Y CB 1.408 39.902 38.460 0.057 0.000 1.177 199 Y HN 0.182 nan 8.280 nan 0.000 0.527 200 G N 0.310 109.183 108.800 0.122 0.000 2.168 200 G HA2 -0.283 3.728 3.960 0.084 0.000 0.263 200 G HA3 -0.283 3.728 3.960 0.084 0.000 0.263 200 G C -0.240 174.714 174.900 0.091 0.000 0.977 200 G CA -0.019 45.131 45.100 0.084 0.000 0.659 200 G HN 0.083 nan 8.290 nan 0.000 0.533 201 L N 1.329 122.625 121.223 0.122 0.000 2.371 201 L HA 0.516 4.906 4.340 0.084 0.000 0.272 201 L C -1.509 175.426 176.870 0.109 0.000 1.124 201 L CA -2.460 52.440 54.840 0.100 0.000 0.816 201 L CB 0.256 42.381 42.059 0.109 0.000 1.129 201 L HN -0.100 nan 8.230 nan 0.000 0.448 202 P HA 0.206 nan 4.420 nan 0.000 0.269 202 P C -1.124 176.276 177.300 0.166 0.000 1.215 202 P CA -0.039 63.114 63.100 0.089 0.000 0.780 202 P CB 0.457 32.166 31.700 0.016 0.000 0.898 203 F N 2.350 122.298 119.950 -0.003 0.000 2.591 203 F HA 0.688 5.267 4.527 0.087 0.000 0.309 203 F C -1.376 174.414 175.800 -0.017 0.000 1.098 203 F CA -0.819 57.187 58.000 0.010 0.000 0.937 203 F CB 1.580 40.615 39.000 0.058 0.000 1.250 203 F HN 0.158 nan 8.300 nan 0.000 0.447 204 M N 4.152 123.126 119.600 -1.043 0.000 2.465 204 M HA 0.302 4.832 4.480 0.084 0.000 0.284 204 M C -1.348 174.308 176.300 -1.073 0.000 1.212 204 M CA -0.641 54.113 55.300 -0.909 0.000 0.910 204 M CB 2.994 35.325 32.600 -0.447 0.000 1.725 204 M HN 0.581 nan 8.290 nan 0.000 0.477 205 E N 1.381 121.152 120.200 -0.716 0.000 2.277 205 E HA 0.572 4.972 4.350 0.084 0.000 0.274 205 E C -0.518 175.902 176.600 -0.300 0.000 1.022 205 E CA -0.277 55.865 56.400 -0.430 0.000 0.853 205 E CB 1.858 31.424 29.700 -0.224 0.000 1.086 205 E HN 0.691 nan 8.360 nan 0.000 0.397 206 T N -1.627 112.778 114.554 -0.249 0.000 2.812 206 T HA 0.575 4.975 4.350 0.084 0.000 0.294 206 T C -0.656 173.954 174.700 -0.149 0.000 1.159 206 T CA -0.938 61.051 62.100 -0.185 0.000 1.008 206 T CB 1.827 70.585 68.868 -0.183 0.000 1.289 206 T HN 0.262 nan 8.240 nan 0.000 0.514 207 S N -0.856 114.771 115.700 -0.122 0.000 2.689 207 S HA 0.596 5.116 4.470 0.084 0.000 0.274 207 S C 0.968 175.495 174.600 -0.121 0.000 1.176 207 S CA -0.080 58.038 58.200 -0.137 0.000 1.014 207 S CB 0.885 63.991 63.200 -0.157 0.000 1.071 207 S HN 1.263 nan 8.310 nan 0.000 0.478 208 A N 4.892 127.649 122.820 -0.105 0.000 1.972 208 A HA -0.016 4.355 4.320 0.084 0.000 0.219 208 A C 1.984 179.428 177.584 -0.233 0.000 1.169 208 A CA 1.662 53.688 52.037 -0.019 0.000 0.635 208 A CB -0.447 18.650 19.000 0.161 0.000 0.810 208 A HN 0.820 nan 8.150 nan 0.000 0.446 209 K N -0.459 119.510 120.400 -0.718 0.000 2.001 209 K HA -0.148 4.223 4.320 0.084 0.000 0.208 209 K C 2.040 178.382 176.600 -0.430 0.000 1.048 209 K CA 1.994 57.562 56.287 -1.198 0.000 0.932 209 K CB -0.234 31.560 32.500 -1.176 0.000 0.715 209 K HN 0.611 nan 8.250 nan 0.000 0.437 210 T N -3.949 110.446 114.554 -0.265 0.000 3.057 210 T HA 0.207 4.608 4.350 0.084 0.000 0.254 210 T C 1.312 175.970 174.700 -0.071 0.000 1.094 210 T CA 0.632 62.652 62.100 -0.133 0.000 1.088 210 T CB 0.520 69.319 68.868 -0.115 0.000 0.934 210 T HN 0.431 nan 8.240 nan 0.000 0.497 211 G N 1.126 109.888 108.800 -0.063 0.000 2.175 211 G HA2 -0.211 3.799 3.960 0.084 0.000 0.244 211 G HA3 -0.211 3.799 3.960 0.084 0.000 0.244 211 G C -0.018 174.872 174.900 -0.016 0.000 0.982 211 G CA -0.045 45.051 45.100 -0.007 0.000 0.641 211 G HN 0.797 nan 8.290 nan 0.000 0.527 212 L N 1.209 122.400 121.223 -0.052 0.000 2.700 212 L HA 0.302 4.693 4.340 0.084 0.000 0.276 212 L C 1.043 177.874 176.870 -0.064 0.000 1.200 212 L CA 1.348 56.152 54.840 -0.060 0.000 0.951 212 L CB -0.516 41.493 42.059 -0.083 0.000 1.226 212 L HN 0.370 nan 8.230 nan 0.000 0.489 213 N N 2.066 120.733 118.700 -0.054 0.000 2.713 213 N HA -0.231 4.559 4.740 0.084 0.000 0.251 213 N C 1.046 176.521 175.510 -0.058 0.000 1.117 213 N CA 1.066 54.074 53.050 -0.070 0.000 0.770 213 N CB -1.344 37.066 38.487 -0.128 0.000 1.137 213 N HN 0.474 nan 8.380 nan 0.000 0.566 214 V N 0.516 120.434 119.914 0.006 0.000 2.239 214 V HA -0.189 3.982 4.120 0.084 0.000 0.242 214 V C 1.884 178.068 176.094 0.149 0.000 1.038 214 V CA 2.089 64.441 62.300 0.086 0.000 1.002 214 V CB -0.304 31.617 31.823 0.164 0.000 0.641 214 V HN 0.200 nan 8.190 nan 0.000 0.449 215 D N 0.228 120.746 120.400 0.198 0.000 2.149 215 D HA -0.186 4.504 4.640 0.084 0.000 0.194 215 D C 2.064 178.419 176.300 0.092 0.000 1.001 215 D CA 1.445 55.584 54.000 0.232 0.000 0.849 215 D CB -0.329 40.603 40.800 0.221 0.000 0.939 215 D HN 0.337 nan 8.370 nan 0.000 0.449 216 L N 0.186 121.426 121.223 0.028 0.000 2.141 216 L HA -0.075 4.316 4.340 0.084 0.000 0.209 216 L C 2.490 179.307 176.870 -0.088 0.000 1.094 216 L CA 0.884 55.712 54.840 -0.020 0.000 0.763 216 L CB -0.374 41.664 42.059 -0.035 0.000 0.908 216 L HN -0.016 nan 8.230 nan 0.000 0.437 217 A N 0.145 122.870 122.820 -0.158 0.000 1.877 217 A HA -0.188 4.182 4.320 0.084 0.000 0.216 217 A C 2.010 179.362 177.584 -0.386 0.000 1.186 217 A CA 1.451 53.308 52.037 -0.300 0.000 0.620 217 A CB -0.764 17.988 19.000 -0.415 0.000 0.822 217 A HN 0.283 nan 8.150 nan 0.000 0.443 218 F N 0.622 120.339 119.950 -0.387 0.000 2.186 218 F HA -0.106 4.475 4.527 0.090 0.000 0.299 218 F C 2.747 178.395 175.800 -0.254 0.000 1.090 218 F CA 1.760 59.468 58.000 -0.487 0.000 1.307 218 F CB -0.857 37.392 39.000 -1.252 0.000 1.019 218 F HN 0.126 nan 8.300 nan 0.000 0.489 219 T N -0.178 114.375 114.554 -0.002 0.000 2.746 219 T HA -0.200 4.200 4.350 0.084 0.000 0.267 219 T C 2.293 176.984 174.700 -0.016 0.000 1.039 219 T CA 1.327 63.448 62.100 0.035 0.000 1.142 219 T CB -0.622 68.277 68.868 0.053 0.000 0.866 219 T HN 0.299 nan 8.240 nan 0.000 0.444 220 A N 0.840 123.621 122.820 -0.065 0.000 1.898 220 A HA 0.003 4.374 4.320 0.084 0.000 0.216 220 A C 2.266 179.793 177.584 -0.095 0.000 1.181 220 A CA 1.174 53.166 52.037 -0.076 0.000 0.620 220 A CB -0.699 18.243 19.000 -0.096 0.000 0.819 220 A HN 0.456 nan 8.150 nan 0.000 0.442 221 I N -0.349 120.143 120.570 -0.130 0.000 2.252 221 I HA -0.140 4.080 4.170 0.084 0.000 0.245 221 I C 2.629 178.660 176.117 -0.143 0.000 1.102 221 I CA 1.415 62.629 61.300 -0.144 0.000 1.385 221 I CB -0.254 37.640 38.000 -0.177 0.000 1.064 221 I HN 0.283 nan 8.210 nan 0.000 0.414 222 A N 0.178 122.952 122.820 -0.078 0.000 1.908 222 A HA -0.299 4.071 4.320 0.084 0.000 0.218 222 A C 2.438 179.976 177.584 -0.077 0.000 1.181 222 A CA 2.142 54.148 52.037 -0.051 0.000 0.627 222 A CB -0.750 18.294 19.000 0.075 0.000 0.818 222 A HN 0.476 nan 8.150 nan 0.000 0.445 223 K N -0.343 120.030 120.400 -0.045 0.000 2.032 223 K HA -0.223 4.147 4.320 0.084 0.000 0.209 223 K C 2.127 178.684 176.600 -0.071 0.000 1.048 223 K CA 1.795 58.061 56.287 -0.034 0.000 0.927 223 K CB -0.188 32.301 32.500 -0.019 0.000 0.712 223 K HN 0.645 nan 8.250 nan 0.000 0.441 224 E N 0.475 120.613 120.200 -0.104 0.000 2.072 224 E HA -0.187 4.213 4.350 0.084 0.000 0.191 224 E C 2.087 178.578 176.600 -0.181 0.000 0.985 224 E CA 1.002 57.334 56.400 -0.113 0.000 0.801 224 E CB -0.029 29.608 29.700 -0.106 0.000 0.750 224 E HN 0.308 nan 8.360 nan 0.000 0.452 225 L N 1.047 122.065 121.223 -0.341 0.000 1.994 225 L HA -0.207 4.183 4.340 0.084 0.000 0.208 225 L C 2.905 179.514 176.870 -0.436 0.000 1.071 225 L CA 1.583 56.021 54.840 -0.669 0.000 0.745 225 L CB -0.619 40.530 42.059 -1.517 0.000 0.892 225 L HN 0.135 nan 8.230 nan 0.000 0.431 226 K N 0.678 120.949 120.400 -0.216 0.000 2.044 226 K HA -0.170 4.200 4.320 0.084 0.000 0.210 226 K C 1.051 177.686 176.600 0.058 0.000 1.049 226 K CA 1.269 57.611 56.287 0.091 0.000 0.927 226 K CB 0.124 32.689 32.500 0.108 0.000 0.713 226 K HN 0.249 nan 8.250 nan 0.000 0.443 227 R N 0.000 120.500 120.500 0.000 0.000 2.786 227 R HA 0.000 4.390 4.340 0.084 0.000 0.208 227 R CA 0.000 56.104 56.100 0.007 0.000 0.921 227 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535