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 3l89_1_Q DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN XTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.156 174.090 0.111 0.000 1.270 1 c CA 0.000 56.268 56.329 -0.102 0.000 1.963 1 c CB 0.000 42.236 42.510 -0.457 0.000 2.134 2 E N 0.258 120.548 120.200 0.150 0.000 2.561 2 E HA 0.576 4.926 4.350 0.000 0.000 0.254 2 E C -0.329 176.573 176.600 0.505 0.000 1.213 2 E CA -0.260 56.290 56.400 0.249 0.000 0.995 2 E CB -0.060 29.740 29.700 0.167 0.000 1.233 2 E HN 0.644 nan 8.360 nan 0.000 0.556 3 E N 1.321 121.748 120.200 0.378 0.000 2.568 3 E HA 0.169 4.520 4.350 0.000 0.000 0.262 3 E C -2.123 174.711 176.600 0.390 0.000 0.961 3 E CA -0.606 56.025 56.400 0.385 0.000 0.945 3 E CB 0.077 29.904 29.700 0.211 0.000 0.924 3 E HN 0.302 nan 8.360 nan 0.000 0.467 4 P HA 0.078 nan 4.420 nan 0.000 0.269 4 P C -2.389 174.893 177.300 -0.030 0.000 1.215 4 P CA -0.964 61.900 63.100 -0.392 0.000 0.780 4 P CB -0.041 31.231 31.700 -0.714 0.000 0.898 5 P HA 0.034 nan 4.420 nan 0.000 0.267 5 P C -0.109 177.257 177.300 0.110 0.000 1.201 5 P CA 0.156 63.274 63.100 0.030 0.000 0.775 5 P CB 0.056 31.734 31.700 -0.036 0.000 0.854 6 T N -0.833 113.675 114.554 -0.077 0.000 2.943 6 T HA 0.731 5.082 4.350 0.000 0.000 0.284 6 T C -0.616 173.922 174.700 -0.271 0.000 1.015 6 T CA -0.448 61.659 62.100 0.011 0.000 1.042 6 T CB 0.433 69.301 68.868 0.000 0.000 1.055 6 T HN 0.153 nan 8.240 nan 0.000 0.500 7 F N -1.287 118.574 119.950 -0.149 0.000 2.650 7 F HA 0.640 5.168 4.527 0.000 0.000 0.320 7 F C 1.595 177.297 175.800 -0.163 0.000 1.091 7 F CA -0.847 57.035 58.000 -0.197 0.000 0.962 7 F CB 1.149 39.955 39.000 -0.323 0.000 1.363 7 F HN 0.715 nan 8.300 nan 0.000 0.482 8 E N -0.053 120.153 120.200 0.011 0.000 2.400 8 E HA 0.360 4.711 4.350 0.000 0.000 0.195 8 E C 1.124 177.583 176.600 -0.236 0.000 1.012 8 E CA 1.007 57.366 56.400 -0.067 0.000 0.875 8 E CB 0.116 29.789 29.700 -0.045 0.000 0.859 8 E HN 0.636 nan 8.360 nan 0.000 0.498 9 A N -0.173 122.440 122.820 -0.345 0.000 2.192 9 A HA 0.539 4.860 4.320 0.000 0.000 0.208 9 A C 1.179 178.493 177.584 -0.451 0.000 1.220 9 A CA 0.791 52.362 52.037 -0.777 0.000 0.900 9 A CB 0.025 18.567 19.000 -0.764 0.000 0.937 9 A HN 0.583 nan 8.150 nan 0.000 0.487 10 M N 0.119 119.564 119.600 -0.260 0.000 2.457 10 M HA 0.670 5.150 4.480 0.000 0.000 0.300 10 M C -1.062 175.224 176.300 -0.025 0.000 1.141 10 M CA -0.681 54.518 55.300 -0.169 0.000 0.901 10 M CB 1.843 34.265 32.600 -0.297 0.000 1.687 10 M HN 0.244 nan 8.290 nan 0.000 0.449 11 E N 2.152 122.411 120.200 0.097 0.000 2.390 11 E HA 0.695 5.046 4.350 0.000 0.000 0.249 11 E C -1.329 175.443 176.600 0.286 0.000 0.981 11 E CA -1.106 55.410 56.400 0.193 0.000 0.860 11 E CB 1.686 31.446 29.700 0.099 0.000 1.278 11 E HN 0.671 nan 8.360 nan 0.000 0.416 12 L N 0.676 121.976 121.223 0.130 0.000 2.418 12 L HA 0.351 4.691 4.340 0.000 0.000 0.265 12 L C -0.637 176.172 176.870 -0.101 0.000 1.143 12 L CA -0.160 54.605 54.840 -0.126 0.000 0.809 12 L CB 0.700 42.676 42.059 -0.139 0.000 1.124 12 L HN 0.508 nan 8.230 nan 0.000 0.456 13 I N 4.646 125.109 120.570 -0.179 0.000 2.328 13 I HA 0.602 4.772 4.170 0.000 0.000 0.287 13 I C 0.686 176.749 176.117 -0.091 0.000 1.012 13 I CA -0.013 61.222 61.300 -0.108 0.000 1.195 13 I CB 0.394 38.325 38.000 -0.115 0.000 1.350 13 I HN 0.869 nan 8.210 nan 0.000 0.464 14 G N 3.628 112.399 108.800 -0.048 0.000 2.582 14 G HA2 -0.042 3.918 3.960 0.000 0.000 0.222 14 G HA3 -0.042 3.918 3.960 0.000 0.000 0.222 14 G C -0.277 174.617 174.900 -0.009 0.000 1.311 14 G CA -0.360 44.724 45.100 -0.027 0.000 0.915 14 G HN 0.790 nan 8.290 nan 0.000 0.528 15 K N 0.586 120.989 120.400 0.006 0.000 2.401 15 K HA 0.635 4.956 4.320 0.000 0.000 0.278 15 K C -1.762 174.866 176.600 0.046 0.000 1.018 15 K CA -0.150 56.147 56.287 0.016 0.000 0.981 15 K CB -0.272 32.233 32.500 0.008 0.000 0.933 15 K HN 0.742 nan 8.250 nan 0.000 0.477 16 P HA 0.246 nan 4.420 nan 0.000 0.284 16 P C -0.810 176.513 177.300 0.038 0.000 1.343 16 P CA -0.431 62.725 63.100 0.093 0.000 0.826 16 P CB 0.623 32.364 31.700 0.069 0.000 0.956 17 K N 4.927 125.310 120.400 -0.028 0.000 2.218 17 K HA 0.210 4.530 4.320 0.000 0.000 0.276 17 K C -1.599 174.790 176.600 -0.351 0.000 1.022 17 K CA -1.784 54.278 56.287 -0.374 0.000 0.946 17 K CB 0.649 32.619 32.500 -0.882 0.000 1.000 17 K HN 0.142 nan 8.250 nan 0.000 0.468 18 P HA -0.084 nan 4.420 nan 0.000 0.216 18 P C -0.702 176.531 177.300 -0.111 0.000 1.153 18 P CA 1.176 64.214 63.100 -0.103 0.000 0.844 18 P CB 0.072 31.727 31.700 -0.075 0.000 0.787 19 Y N -1.815 118.353 120.300 -0.220 0.000 2.421 19 Y HA 0.643 5.193 4.550 0.000 0.000 0.339 19 Y C -0.554 175.197 175.900 -0.248 0.000 0.996 19 Y CA -1.629 56.387 58.100 -0.141 0.000 1.046 19 Y CB 0.360 38.776 38.460 -0.072 0.000 1.226 19 Y HN -0.201 nan 8.280 nan 0.000 0.445 20 Y N 0.949 121.279 120.300 0.050 0.000 2.679 20 Y HA 0.607 5.158 4.550 0.000 0.000 0.331 20 Y C 0.745 176.633 175.900 -0.020 0.000 1.183 20 Y CA -0.523 57.611 58.100 0.057 0.000 1.290 20 Y CB 1.309 39.878 38.460 0.181 0.000 1.489 20 Y HN 0.866 nan 8.280 nan 0.000 0.583 21 E N -0.313 120.000 120.200 0.189 0.000 3.362 21 E HA 0.526 4.877 4.350 0.000 0.000 0.253 21 E C -1.560 175.037 176.600 -0.005 0.000 0.962 21 E CA -0.348 56.092 56.400 0.065 0.000 1.399 21 E CB 0.520 30.266 29.700 0.077 0.000 1.668 21 E HN 0.363 nan 8.360 nan 0.000 0.563 22 I N 0.887 121.454 120.570 -0.006 0.000 2.595 22 I HA 0.460 4.630 4.170 0.000 0.000 0.275 22 I C -0.109 176.009 176.117 0.001 0.000 1.092 22 I CA 0.245 61.528 61.300 -0.029 0.000 1.145 22 I CB 1.459 39.439 38.000 -0.034 0.000 1.276 22 I HN 0.625 nan 8.210 nan 0.000 0.497 23 G N 3.454 112.265 108.800 0.020 0.000 2.188 23 G HA2 -0.139 3.821 3.960 0.000 0.000 0.112 23 G HA3 -0.139 3.821 3.960 0.000 0.000 0.112 23 G C -0.155 174.781 174.900 0.058 0.000 1.048 23 G CA -0.670 44.454 45.100 0.040 0.000 0.720 23 G HN 0.477 nan 8.290 nan 0.000 0.487 24 E N 0.400 120.653 120.200 0.087 0.000 2.346 24 E HA 0.593 4.943 4.350 0.000 0.000 0.239 24 E C 0.617 177.289 176.600 0.120 0.000 0.943 24 E CA -0.526 55.935 56.400 0.102 0.000 0.751 24 E CB 0.380 30.173 29.700 0.154 0.000 1.241 24 E HN 0.621 nan 8.360 nan 0.000 0.423 25 R N 2.453 122.984 120.500 0.052 0.000 2.242 25 R HA 0.518 4.858 4.340 0.000 0.000 0.334 25 R C -0.115 176.101 176.300 -0.141 0.000 1.071 25 R CA 0.471 56.589 56.100 0.031 0.000 0.922 25 R CB -0.076 30.252 30.300 0.047 0.000 1.023 25 R HN 0.404 nan 8.270 nan 0.000 0.458 26 V N 2.014 121.802 119.914 -0.210 0.000 2.509 26 V HA 0.500 4.620 4.120 0.000 0.000 0.284 26 V C -0.006 175.861 176.094 -0.379 0.000 1.047 26 V CA -0.856 61.219 62.300 -0.375 0.000 0.952 26 V CB 1.339 32.776 31.823 -0.642 0.000 0.988 26 V HN 0.930 nan 8.190 nan 0.000 0.469 27 D N 2.701 122.885 120.400 -0.360 0.000 2.217 27 D HA 0.607 5.247 4.640 0.000 0.000 0.248 27 D C -1.464 174.589 176.300 -0.411 0.000 1.008 27 D CA 0.257 54.108 54.000 -0.249 0.000 0.914 27 D CB 2.098 42.804 40.800 -0.155 0.000 1.182 27 D HN 0.583 nan 8.370 nan 0.000 0.451 28 Y N 0.150 120.369 120.300 -0.135 0.000 2.509 28 Y HA 0.285 4.835 4.550 0.000 0.000 0.341 28 Y C 0.533 176.352 175.900 -0.136 0.000 1.038 28 Y CA -0.892 57.115 58.100 -0.155 0.000 1.089 28 Y CB 2.059 40.378 38.460 -0.236 0.000 1.241 28 Y HN 0.205 nan 8.280 nan 0.000 0.468 29 K N 0.282 120.723 120.400 0.069 0.000 2.395 29 K HA 0.732 5.053 4.320 0.000 0.000 0.247 29 K C -1.481 175.141 176.600 0.035 0.000 0.973 29 K CA -0.722 55.576 56.287 0.018 0.000 0.828 29 K CB 1.444 33.948 32.500 0.006 0.000 1.272 29 K HN 0.612 nan 8.250 nan 0.000 0.439 30 c N 2.477 121.108 118.600 0.051 0.000 2.637 30 c HA 0.174 4.745 4.570 0.000 0.000 0.418 30 c C 0.319 174.473 174.090 0.107 0.000 1.319 30 c CA -0.414 55.962 56.329 0.077 0.000 1.949 30 c CB -0.579 42.034 42.510 0.172 0.000 2.639 30 c HN 0.737 nan 8.230 nan 0.000 0.594 31 K N 1.997 122.449 120.400 0.086 0.000 2.276 31 K HA 0.094 4.415 4.320 0.000 0.000 0.259 31 K C 0.415 177.162 176.600 0.246 0.000 1.001 31 K CA -0.204 56.164 56.287 0.135 0.000 0.927 31 K CB 0.449 33.005 32.500 0.093 0.000 0.969 31 K HN 0.608 nan 8.250 nan 0.000 0.490 32 K N 0.928 121.436 120.400 0.180 0.000 2.504 32 K HA -0.178 4.142 4.320 0.000 0.000 0.278 32 K C 0.611 177.341 176.600 0.217 0.000 1.025 32 K CA 1.359 57.739 56.287 0.155 0.000 1.093 32 K CB -0.224 32.327 32.500 0.085 0.000 0.873 32 K HN 0.851 nan 8.250 nan 0.000 0.483 33 G N 2.993 111.890 108.800 0.161 0.000 2.213 33 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 33 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 33 G C -0.696 174.260 174.900 0.093 0.000 0.992 33 G CA 0.076 45.223 45.100 0.078 0.000 0.632 33 G HN 0.596 nan 8.290 nan 0.000 0.511 34 Y N 0.170 120.625 120.300 0.257 0.000 2.549 34 Y HA 0.727 5.277 4.550 0.000 0.000 0.339 34 Y C 0.306 176.430 175.900 0.373 0.000 1.053 34 Y CA -1.136 57.145 58.100 0.302 0.000 1.105 34 Y CB 1.471 40.033 38.460 0.171 0.000 1.258 34 Y HN 0.385 nan 8.280 nan 0.000 0.478 35 F N -0.135 119.992 119.950 0.295 0.000 2.599 35 F HA 0.634 5.162 4.527 0.000 0.000 0.311 35 F C -1.707 174.262 175.800 0.281 0.000 1.076 35 F CA -1.703 56.443 58.000 0.243 0.000 0.937 35 F CB 1.239 40.342 39.000 0.172 0.000 1.282 35 F HN 0.446 nan 8.300 nan 0.000 0.460 36 Y N 3.644 123.996 120.300 0.087 0.000 2.310 36 Y HA 0.731 5.281 4.550 0.000 0.000 0.326 36 Y C -1.061 174.834 175.900 -0.009 0.000 1.151 36 Y CA -1.050 57.045 58.100 -0.008 0.000 1.195 36 Y CB 1.021 39.502 38.460 0.036 0.000 1.210 36 Y HN 0.607 nan 8.280 nan 0.000 0.483 37 I N 8.205 128.314 120.570 -0.768 0.000 2.499 37 I HA 0.355 4.525 4.170 0.000 0.000 0.288 37 I C -2.405 173.184 176.117 -0.880 0.000 1.048 37 I CA -2.351 58.585 61.300 -0.606 0.000 1.062 37 I CB 1.941 39.784 38.000 -0.263 0.000 1.238 37 I HN 0.516 nan 8.210 nan 0.000 0.426 38 P HA 0.101 nan 4.420 nan 0.000 0.271 38 P C -2.221 174.982 177.300 -0.161 0.000 1.238 38 P CA -0.549 62.392 63.100 -0.265 0.000 0.794 38 P CB -0.023 31.662 31.700 -0.026 0.000 0.959 39 P HA 0.228 nan 4.420 nan 0.000 0.280 39 P C -0.280 177.034 177.300 0.024 0.000 1.431 39 P CA -0.069 63.032 63.100 0.002 0.000 1.058 39 P CB 0.213 31.918 31.700 0.009 0.000 1.521 40 L N 0.341 121.550 121.223 -0.022 0.000 2.453 40 L HA 0.203 4.543 4.340 0.000 0.000 0.274 40 L C 1.158 178.062 176.870 0.057 0.000 1.270 40 L CA 0.045 54.878 54.840 -0.012 0.000 0.822 40 L CB -0.542 41.479 42.059 -0.064 0.000 1.091 40 L HN -0.035 nan 8.230 nan 0.000 0.546 41 A N -0.654 122.161 122.820 -0.008 0.000 2.310 41 A HA 0.519 4.839 4.320 0.000 0.000 0.299 41 A C 0.741 178.296 177.584 -0.048 0.000 1.147 41 A CA 0.151 52.158 52.037 -0.050 0.000 0.818 41 A CB 0.444 19.378 19.000 -0.110 0.000 1.096 41 A HN 0.865 nan 8.150 nan 0.000 0.495 42 T N -0.860 113.651 114.554 -0.073 0.000 3.034 42 T HA 0.208 4.558 4.350 0.000 0.000 0.248 42 T C 0.520 175.249 174.700 0.048 0.000 1.040 42 T CA 1.096 63.167 62.100 -0.049 0.000 1.107 42 T CB -0.481 68.324 68.868 -0.105 0.000 0.932 42 T HN 0.989 nan 8.240 nan 0.000 0.474 43 H N 0.869 119.926 119.070 -0.022 0.000 2.747 43 H HA 0.752 5.308 4.556 0.000 0.000 0.371 43 H C -0.655 174.667 175.328 -0.010 0.000 1.161 43 H CA -0.666 55.364 56.048 -0.029 0.000 1.167 43 H CB 1.693 31.405 29.762 -0.083 0.000 1.732 43 H HN 0.181 nan 8.280 nan 0.000 0.544 44 T N -0.854 113.788 114.554 0.146 0.000 2.901 44 T HA 0.742 5.092 4.350 0.000 0.000 0.293 44 T C -0.088 174.760 174.700 0.246 0.000 1.084 44 T CA -0.303 61.886 62.100 0.148 0.000 1.008 44 T CB 0.854 69.799 68.868 0.128 0.000 1.170 44 T HN 0.959 nan 8.240 nan 0.000 0.509 45 I N -0.574 120.174 120.570 0.297 0.000 2.863 45 I HA 0.766 4.936 4.170 0.000 0.000 0.311 45 I C 0.651 177.011 176.117 0.405 0.000 1.026 45 I CA -1.642 59.863 61.300 0.342 0.000 1.077 45 I CB 0.756 38.871 38.000 0.192 0.000 1.262 45 I HN 1.189 nan 8.210 nan 0.000 0.461 46 c N 3.691 122.396 118.600 0.175 0.000 2.192 46 c HA 0.606 5.176 4.570 0.000 0.000 0.337 46 c C 0.825 174.839 174.090 -0.127 0.000 1.103 46 c CA 0.003 56.163 56.329 -0.282 0.000 1.581 46 c CB -1.871 40.263 42.510 -0.627 0.000 2.070 46 c HN 1.128 nan 8.230 nan 0.000 0.485 47 D N 2.630 122.986 120.400 -0.073 0.000 2.380 47 D HA 0.442 5.083 4.640 0.000 0.000 0.254 47 D C 1.512 177.774 176.300 -0.063 0.000 1.288 47 D CA 0.375 54.353 54.000 -0.036 0.000 1.008 47 D CB 0.310 41.109 40.800 -0.002 0.000 1.099 47 D HN 0.882 nan 8.370 nan 0.000 0.537 48 R N -0.169 120.309 120.500 -0.036 0.000 2.113 48 R HA -0.182 4.159 4.340 0.000 0.000 0.244 48 R C 1.917 178.187 176.300 -0.050 0.000 1.142 48 R CA 2.383 58.461 56.100 -0.037 0.000 0.953 48 R CB -1.795 28.493 30.300 -0.021 0.000 0.860 48 R HN 0.664 nan 8.270 nan 0.000 0.438 49 N N -0.582 118.090 118.700 -0.048 0.000 2.651 49 N HA -0.051 4.689 4.740 0.000 0.000 0.193 49 N C 0.854 176.318 175.510 -0.077 0.000 1.149 49 N CA 1.519 54.539 53.050 -0.050 0.000 0.933 49 N CB -0.947 37.519 38.487 -0.035 0.000 0.974 49 N HN 1.027 nan 8.380 nan 0.000 0.448 50 H N -2.144 116.857 119.070 -0.114 0.000 2.770 50 H HA -0.130 4.426 4.556 0.000 0.000 0.309 50 H C 0.505 175.698 175.328 -0.225 0.000 1.206 50 H CA 0.965 56.911 56.048 -0.169 0.000 1.147 50 H CB -2.680 27.012 29.762 -0.117 0.000 1.422 50 H HN 0.455 nan 8.280 nan 0.000 0.420 51 T N -3.794 110.619 114.554 -0.235 0.000 2.896 51 T HA 0.514 4.865 4.350 0.000 0.000 0.297 51 T C -0.219 174.355 174.700 -0.210 0.000 1.108 51 T CA -0.434 61.537 62.100 -0.214 0.000 1.004 51 T CB 1.776 70.608 68.868 -0.060 0.000 1.159 51 T HN 0.738 nan 8.240 nan 0.000 0.499 52 W N 1.261 122.583 121.300 0.037 0.000 2.311 52 W HA 0.557 5.217 4.660 0.001 0.000 0.310 52 W C 1.201 177.747 176.519 0.044 0.000 1.274 52 W CA -0.920 56.450 57.345 0.042 0.000 1.215 52 W CB 0.281 29.779 29.460 0.062 0.000 1.227 52 W HN 0.939 nan 8.180 nan 0.000 0.523 53 L N 4.642 126.069 121.223 0.340 0.000 2.453 53 L HA 0.181 4.522 4.340 0.000 0.000 0.274 53 L C -1.769 175.206 176.870 0.175 0.000 1.270 53 L CA -1.334 53.624 54.840 0.198 0.000 0.822 53 L CB -1.271 40.885 42.059 0.162 0.000 1.091 53 L HN 0.345 nan 8.230 nan 0.000 0.546 54 P HA 0.502 nan 4.420 nan 0.000 0.268 54 P C -0.676 176.671 177.300 0.078 0.000 1.205 54 P CA 0.144 63.296 63.100 0.087 0.000 0.771 54 P CB 1.137 32.868 31.700 0.051 0.000 0.858 55 V N 1.917 121.885 119.914 0.090 0.000 2.823 55 V HA 0.527 4.647 4.120 0.000 0.000 0.296 55 V C -1.387 174.754 176.094 0.078 0.000 1.250 55 V CA -0.240 62.080 62.300 0.033 0.000 0.939 55 V CB 1.978 33.824 31.823 0.037 0.000 1.062 55 V HN 0.722 nan 8.190 nan 0.000 0.433 56 S N 3.182 118.821 115.700 -0.102 0.000 2.536 56 S HA 0.596 5.066 4.470 0.000 0.000 0.287 56 S C -0.591 173.810 174.600 -0.332 0.000 1.101 56 S CA -0.241 57.932 58.200 -0.044 0.000 0.950 56 S CB 1.796 64.982 63.200 -0.023 0.000 1.056 56 S HN 1.026 nan 8.310 nan 0.000 0.481 57 D N 0.267 120.510 120.400 -0.263 0.000 3.008 57 D HA 0.165 4.806 4.640 0.000 0.000 0.242 57 D C -0.279 175.859 176.300 -0.271 0.000 1.222 57 D CA -0.266 53.521 54.000 -0.354 0.000 0.883 57 D CB -0.210 40.453 40.800 -0.228 0.000 1.110 57 D HN 0.435 nan 8.370 nan 0.000 0.455 58 D N 0.029 120.265 120.400 -0.272 0.000 2.366 58 D HA 0.121 4.762 4.640 0.000 0.000 0.205 58 D C 1.992 177.989 176.300 -0.504 0.000 1.022 58 D CA 0.481 54.277 54.000 -0.340 0.000 0.868 58 D CB 0.243 40.910 40.800 -0.221 0.000 0.953 58 D HN 0.396 nan 8.370 nan 0.000 0.514 59 A N -0.161 122.454 122.820 -0.342 0.000 2.066 59 A HA -0.045 4.275 4.320 0.000 0.000 0.218 59 A C 1.132 178.511 177.584 -0.341 0.000 1.157 59 A CA 0.361 52.219 52.037 -0.298 0.000 0.670 59 A CB -0.226 18.765 19.000 -0.015 0.000 0.804 59 A HN 0.261 nan 8.150 nan 0.000 0.453 60 c N 0.799 119.208 118.600 -0.318 0.000 2.227 60 c HA 0.543 5.114 4.570 0.000 0.000 0.333 60 c C -0.256 173.693 174.090 -0.235 0.000 1.145 60 c CA -0.935 55.282 56.329 -0.187 0.000 1.643 60 c CB -2.246 40.182 42.510 -0.136 0.000 2.185 60 c HN 0.481 nan 8.230 nan 0.000 0.497 61 Y N 1.425 121.628 120.300 -0.161 0.000 2.354 61 Y HA 0.430 4.981 4.550 0.000 0.000 0.322 61 Y C 0.916 176.869 175.900 0.087 0.000 1.253 61 Y CA -0.407 57.618 58.100 -0.126 0.000 1.272 61 Y CB 0.588 38.812 38.460 -0.395 0.000 1.255 61 Y HN 0.524 nan 8.280 nan 0.000 0.500 62 R N 1.716 122.358 120.500 0.237 0.000 2.410 62 R HA 0.156 4.497 4.340 0.000 0.000 0.288 62 R C -0.509 175.920 176.300 0.215 0.000 1.051 62 R CA -0.635 55.427 56.100 -0.064 0.000 1.021 62 R CB 0.711 30.816 30.300 -0.326 0.000 1.032 62 R HN 0.813 nan 8.270 nan 0.000 0.481 63 E N 2.040 122.390 120.200 0.250 0.000 2.384 63 E HA -0.001 4.349 4.350 0.000 0.000 0.266 63 E C -0.661 176.079 176.600 0.234 0.000 1.012 63 E CA -0.071 56.496 56.400 0.279 0.000 0.901 63 E CB 0.750 30.549 29.700 0.164 0.000 0.967 63 E HN 0.649 nan 8.360 nan 0.000 0.435 64 T N 1.084 115.716 114.554 0.129 0.000 2.923 64 T HA 0.517 4.868 4.350 0.000 0.000 0.281 64 T C -0.023 174.704 174.700 0.045 0.000 0.995 64 T CA -0.997 61.172 62.100 0.115 0.000 0.985 64 T CB 1.013 69.957 68.868 0.126 0.000 1.114 64 T HN 0.497 nan 8.240 nan 0.000 0.548 65 c N 1.798 120.426 118.600 0.047 0.000 2.399 65 c HA 0.663 5.233 4.570 0.000 0.000 0.348 65 c C -2.167 172.079 174.090 0.261 0.000 1.183 65 c CA -1.183 55.099 56.329 -0.080 0.000 2.023 65 c CB 0.675 42.731 42.510 -0.757 0.000 2.361 65 c HN 0.744 nan 8.230 nan 0.000 0.521 66 P HA -0.005 nan 4.420 nan 0.000 0.267 66 P C -0.813 176.832 177.300 0.576 0.000 1.200 66 P CA 0.003 63.330 63.100 0.379 0.000 0.772 66 P CB 0.159 32.036 31.700 0.295 0.000 0.855 67 Y N 3.134 123.687 120.300 0.422 0.000 2.712 67 Y HA 0.127 4.677 4.550 0.001 0.000 0.333 67 Y C -0.068 175.969 175.900 0.228 0.000 1.225 67 Y CA 0.262 58.673 58.100 0.519 0.000 1.499 67 Y CB -0.105 38.547 38.460 0.320 0.000 1.288 67 Y HN 0.188 nan 8.280 nan 0.000 0.575 68 I N 8.371 128.562 120.570 -0.632 0.000 2.354 68 I HA 0.308 4.478 4.170 0.000 0.000 0.286 68 I C 0.107 175.684 176.117 -0.901 0.000 1.007 68 I CA -0.742 60.142 61.300 -0.693 0.000 1.167 68 I CB 0.972 38.549 38.000 -0.705 0.000 1.320 68 I HN 0.587 nan 8.210 nan 0.000 0.458 69 R N 3.865 123.964 120.500 -0.668 0.000 2.623 69 R HA 0.044 4.384 4.340 0.000 0.000 0.271 69 R C -0.480 175.708 176.300 -0.185 0.000 1.043 69 R CA -0.422 55.457 56.100 -0.368 0.000 1.083 69 R CB 0.478 30.722 30.300 -0.093 0.000 0.974 69 R HN 0.443 nan 8.270 nan 0.000 0.436 70 D N 5.226 125.577 120.400 -0.081 0.000 2.531 70 D HA 0.017 4.658 4.640 0.000 0.000 0.239 70 D C -2.134 174.144 176.300 -0.036 0.000 1.144 70 D CA -0.704 53.276 54.000 -0.034 0.000 0.869 70 D CB 0.493 41.290 40.800 -0.005 0.000 1.160 70 D HN 0.257 nan 8.370 nan 0.000 0.484 71 P HA -0.038 nan 4.420 nan 0.000 0.266 71 P C 0.003 177.244 177.300 -0.099 0.000 1.195 71 P CA -0.601 62.456 63.100 -0.072 0.000 0.768 71 P CB 0.421 32.077 31.700 -0.073 0.000 0.838 72 L N 4.265 125.415 121.223 -0.122 0.000 2.559 72 L HA 0.008 4.348 4.340 0.000 0.000 0.274 72 L C 0.881 177.605 176.870 -0.244 0.000 1.205 72 L CA 0.838 55.589 54.840 -0.148 0.000 0.907 72 L CB -1.238 40.744 42.059 -0.129 0.000 1.153 72 L HN 0.460 nan 8.230 nan 0.000 0.490 73 N N 2.356 120.881 118.700 -0.291 0.000 2.863 73 N HA -0.170 4.570 4.740 0.000 0.000 0.245 73 N C 0.270 175.583 175.510 -0.329 0.000 1.001 73 N CA 1.174 53.921 53.050 -0.505 0.000 0.901 73 N CB -1.312 36.478 38.487 -1.161 0.000 1.124 73 N HN 0.876 nan 8.380 nan 0.000 0.582 74 G N -0.694 108.004 108.800 -0.170 0.000 3.247 74 G HA2 0.694 4.654 3.960 0.000 0.000 0.226 74 G HA3 0.694 4.654 3.960 0.000 0.000 0.226 74 G C -1.173 173.715 174.900 -0.020 0.000 1.220 74 G CA -0.103 44.957 45.100 -0.066 0.000 0.875 74 G HN 0.125 nan 8.290 nan 0.000 0.606 75 Q N -1.209 118.609 119.800 0.030 0.000 2.429 75 Q HA 0.512 4.852 4.340 0.000 0.000 0.247 75 Q C -1.488 174.511 176.000 -0.001 0.000 0.915 75 Q CA -0.684 55.128 55.803 0.014 0.000 0.971 75 Q CB 1.863 30.604 28.738 0.006 0.000 1.468 75 Q HN 0.881 nan 8.270 nan 0.000 0.439 76 A N 2.665 125.442 122.820 -0.072 0.000 2.260 76 A HA 0.610 4.930 4.320 0.000 0.000 0.312 76 A C -0.425 177.022 177.584 -0.228 0.000 1.321 76 A CA -0.416 51.444 52.037 -0.294 0.000 0.928 76 A CB 0.307 19.117 19.000 -0.317 0.000 1.158 76 A HN 0.578 nan 8.150 nan 0.000 0.542 77 V N 1.255 121.019 119.914 -0.251 0.000 2.378 77 V HA 0.605 4.725 4.120 0.000 0.000 0.288 77 V C -3.009 173.026 176.094 -0.098 0.000 1.016 77 V CA -2.685 59.546 62.300 -0.116 0.000 0.840 77 V CB 1.223 32.996 31.823 -0.083 0.000 0.994 77 V HN 0.574 nan 8.190 nan 0.000 0.431 78 P HA 0.346 nan 4.420 nan 0.000 0.267 78 P C -0.067 177.271 177.300 0.063 0.000 1.209 78 P CA 0.400 63.556 63.100 0.093 0.000 0.763 78 P CB 1.052 32.910 31.700 0.264 0.000 0.816 79 A N 3.269 126.138 122.820 0.081 0.000 3.248 79 A HA 0.548 4.868 4.320 0.000 0.000 0.315 79 A C -0.149 177.498 177.584 0.105 0.000 0.974 79 A CA -0.113 51.966 52.037 0.071 0.000 0.939 79 A CB -0.705 18.340 19.000 0.075 0.000 1.061 79 A HN 0.494 nan 8.150 nan 0.000 0.481 83 Y N 3.569 123.963 120.300 0.157 0.000 2.593 83 Y HA 0.588 5.139 4.550 0.001 0.000 0.331 83 Y C 0.443 176.407 175.900 0.108 0.000 0.986 83 Y CA -1.298 56.906 58.100 0.174 0.000 1.262 83 Y CB 0.454 39.112 38.460 0.330 0.000 1.098 83 Y HN 0.375 nan 8.280 nan 0.000 0.506 84 E N 2.617 122.948 120.200 0.219 0.000 2.425 84 E HA 0.049 4.399 4.350 0.000 0.000 0.258 84 E C -0.304 176.398 176.600 0.169 0.000 1.151 84 E CA -0.277 56.216 56.400 0.155 0.000 0.958 84 E CB 0.579 30.352 29.700 0.122 0.000 0.968 84 E HN 0.533 nan 8.360 nan 0.000 0.451 85 F N -1.516 118.446 119.950 0.021 0.000 2.370 85 F HA 0.532 5.060 4.527 0.000 0.000 0.319 85 F C 1.204 176.861 175.800 -0.238 0.000 1.129 85 F CA -0.134 57.798 58.000 -0.113 0.000 1.109 85 F CB 0.556 39.455 39.000 -0.169 0.000 1.262 85 F HN 0.557 nan 8.300 nan 0.000 0.534 86 G N 0.196 108.990 108.800 -0.011 0.000 2.195 86 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 86 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 86 G C -0.539 174.052 174.900 -0.515 0.000 0.984 86 G CA 0.147 45.034 45.100 -0.354 0.000 0.633 86 G HN 0.829 nan 8.290 nan 0.000 0.525 87 Y N -0.125 120.254 120.300 0.132 0.000 2.598 87 Y HA 0.791 5.341 4.550 0.000 0.000 0.340 87 Y C 0.459 176.525 175.900 0.277 0.000 1.038 87 Y CA -1.078 57.127 58.100 0.174 0.000 1.100 87 Y CB 1.247 39.788 38.460 0.136 0.000 1.281 87 Y HN 0.136 nan 8.280 nan 0.000 0.488 88 Q N 0.900 120.977 119.800 0.460 0.000 2.240 88 Q HA 0.650 4.990 4.340 0.000 0.000 0.260 88 Q C -1.229 174.933 176.000 0.270 0.000 1.018 88 Q CA -0.912 55.116 55.803 0.374 0.000 0.898 88 Q CB 1.964 30.858 28.738 0.261 0.000 1.301 88 Q HN 0.601 nan 8.270 nan 0.000 0.469 89 M N 0.766 120.404 119.600 0.065 0.000 2.393 89 M HA 0.382 4.862 4.480 0.000 0.000 0.316 89 M C -1.875 174.178 176.300 -0.411 0.000 1.087 89 M CA -0.268 54.863 55.300 -0.281 0.000 0.937 89 M CB 1.637 33.780 32.600 -0.761 0.000 1.668 89 M HN 0.599 nan 8.290 nan 0.000 0.438 90 H N 3.708 122.472 119.070 -0.511 0.000 2.472 90 H HA 0.545 5.102 4.556 0.000 0.000 0.338 90 H C -1.828 173.114 175.328 -0.645 0.000 1.133 90 H CA -0.287 55.525 56.048 -0.394 0.000 1.216 90 H CB 0.955 30.607 29.762 -0.183 0.000 1.497 90 H HN 0.722 nan 8.280 nan 0.000 0.500 91 F N 4.518 124.425 119.950 -0.071 0.000 2.493 91 F HA 0.417 4.944 4.527 0.000 0.000 0.329 91 F C -0.086 175.755 175.800 0.067 0.000 1.126 91 F CA -0.672 57.305 58.000 -0.038 0.000 0.937 91 F CB 1.324 40.231 39.000 -0.155 0.000 1.146 91 F HN 0.268 nan 8.300 nan 0.000 0.442 92 I N 1.768 122.471 120.570 0.221 0.000 2.582 92 I HA 0.468 4.638 4.170 0.000 0.000 0.292 92 I C -1.114 175.065 176.117 0.103 0.000 1.066 92 I CA -0.689 60.706 61.300 0.159 0.000 1.053 92 I CB 1.832 39.903 38.000 0.117 0.000 1.241 92 I HN 0.422 nan 8.210 nan 0.000 0.421 93 c N 4.221 122.878 118.600 0.095 0.000 2.330 93 c HA 0.319 4.889 4.570 0.000 0.000 0.344 93 c C 0.798 174.955 174.090 0.112 0.000 1.273 93 c CA -0.525 55.854 56.329 0.083 0.000 1.879 93 c CB -0.228 42.341 42.510 0.098 0.000 2.376 93 c HN 0.815 nan 8.230 nan 0.000 0.534 94 N N 1.315 120.076 118.700 0.101 0.000 2.273 94 N HA -0.003 4.737 4.740 0.000 0.000 0.227 94 N C 0.048 175.683 175.510 0.208 0.000 1.292 94 N CA 0.004 53.136 53.050 0.137 0.000 0.875 94 N CB 0.523 39.082 38.487 0.121 0.000 1.105 94 N HN 0.715 nan 8.380 nan 0.000 0.434 95 E N -0.397 119.894 120.200 0.151 0.000 2.442 95 E HA -0.014 4.337 4.350 0.000 0.000 0.262 95 E C 0.907 177.580 176.600 0.121 0.000 1.004 95 E CA 0.698 57.166 56.400 0.114 0.000 0.928 95 E CB 0.218 29.959 29.700 0.069 0.000 0.937 95 E HN 0.757 nan 8.360 nan 0.000 0.446 96 G N 2.794 111.609 108.800 0.025 0.000 2.199 96 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 96 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 96 G C -0.561 174.143 174.900 -0.327 0.000 0.982 96 G CA 0.372 45.378 45.100 -0.156 0.000 0.632 96 G HN 0.509 nan 8.290 nan 0.000 0.529 97 Y N -0.505 119.851 120.300 0.093 0.000 2.536 97 Y HA 0.682 5.232 4.550 0.000 0.000 0.347 97 Y C 0.053 176.069 175.900 0.193 0.000 1.000 97 Y CA -1.214 56.964 58.100 0.130 0.000 1.051 97 Y CB 1.653 40.141 38.460 0.048 0.000 1.259 97 Y HN 0.421 nan 8.280 nan 0.000 0.468 98 Y N 0.324 120.714 120.300 0.151 0.000 2.536 98 Y HA 0.740 5.291 4.550 0.000 0.000 0.347 98 Y C -1.556 174.378 175.900 0.057 0.000 1.000 98 Y CA -2.179 55.968 58.100 0.078 0.000 1.051 98 Y CB 0.875 39.357 38.460 0.037 0.000 1.259 98 Y HN 0.647 nan 8.280 nan 0.000 0.468 99 L N 4.546 125.753 121.223 -0.026 0.000 2.350 99 L HA 0.641 4.982 4.340 0.000 0.000 0.275 99 L C -0.769 175.988 176.870 -0.188 0.000 1.099 99 L CA -0.963 53.794 54.840 -0.139 0.000 0.808 99 L CB 0.798 42.831 42.059 -0.044 0.000 1.149 99 L HN 0.799 nan 8.230 nan 0.000 0.442 100 I N 2.126 122.552 120.570 -0.240 0.000 2.439 100 I HA 0.814 4.984 4.170 0.000 0.000 0.285 100 I C 0.095 176.114 176.117 -0.162 0.000 1.021 100 I CA -0.143 61.054 61.300 -0.171 0.000 1.091 100 I CB 1.437 39.323 38.000 -0.190 0.000 1.242 100 I HN 0.759 nan 8.210 nan 0.000 0.439 101 G N 3.731 112.461 108.800 -0.117 0.000 2.898 101 G HA2 -0.081 3.879 3.960 0.000 0.000 0.267 101 G HA3 -0.081 3.879 3.960 0.000 0.000 0.267 101 G C -0.293 174.509 174.900 -0.163 0.000 1.061 101 G CA -0.066 44.960 45.100 -0.124 0.000 1.230 101 G HN 1.221 nan 8.290 nan 0.000 0.569 102 E N -0.840 119.285 120.200 -0.125 0.000 7.104 102 E HA -0.156 4.194 4.350 0.000 0.000 0.195 102 E C 0.990 177.504 176.600 -0.143 0.000 1.022 102 E CA 0.809 57.129 56.400 -0.132 0.000 1.596 102 E CB -0.684 28.929 29.700 -0.144 0.000 0.920 102 E HN 1.037 nan 8.360 nan 0.000 0.283 103 E N 2.901 123.038 120.200 -0.104 0.000 2.502 103 E HA 0.178 4.528 4.350 0.000 0.000 0.194 103 E C 0.571 177.098 176.600 -0.123 0.000 1.062 103 E CA 0.291 56.647 56.400 -0.073 0.000 0.867 103 E CB 0.557 30.180 29.700 -0.128 0.000 0.888 103 E HN 0.415 nan 8.360 nan 0.000 0.510 104 I N 1.403 121.896 120.570 -0.129 0.000 2.607 104 I HA 0.318 4.488 4.170 0.000 0.000 0.290 104 I C -1.162 174.820 176.117 -0.225 0.000 1.129 104 I CA -0.939 60.233 61.300 -0.215 0.000 1.042 104 I CB 2.233 40.040 38.000 -0.321 0.000 1.242 104 I HN 0.072 nan 8.210 nan 0.000 0.421 105 L N 6.383 127.511 121.223 -0.158 0.000 2.362 105 L HA 0.489 4.830 4.340 0.000 0.000 0.275 105 L C -1.173 175.742 176.870 0.076 0.000 0.998 105 L CA -0.721 54.075 54.840 -0.074 0.000 0.820 105 L CB 1.851 43.928 42.059 0.031 0.000 1.270 105 L HN 0.440 nan 8.230 nan 0.000 0.415 106 Y N 1.396 121.878 120.300 0.302 0.000 2.319 106 Y HA 0.138 4.688 4.550 0.000 0.000 0.328 106 Y C 0.597 176.673 175.900 0.294 0.000 1.133 106 Y CA -0.333 57.931 58.100 0.272 0.000 1.265 106 Y CB 1.355 39.897 38.460 0.137 0.000 1.218 106 Y HN 0.494 nan 8.280 nan 0.000 0.508 107 c N 5.428 124.186 118.600 0.263 0.000 2.125 107 c HA 0.392 4.962 4.570 0.000 0.000 0.355 107 c C -0.124 173.920 174.090 -0.076 0.000 1.047 107 c CA -0.610 55.556 56.329 -0.273 0.000 1.501 107 c CB -2.200 39.873 42.510 -0.730 0.000 1.783 107 c HN 0.859 nan 8.230 nan 0.000 0.455 108 E N 2.075 122.241 120.200 -0.057 0.000 2.280 108 E HA 0.428 4.779 4.350 0.000 0.000 0.264 108 E C -0.739 175.721 176.600 -0.234 0.000 1.064 108 E CA -0.620 55.732 56.400 -0.081 0.000 0.900 108 E CB 1.057 30.726 29.700 -0.052 0.000 1.123 108 E HN 0.564 nan 8.360 nan 0.000 0.418 109 L N 2.263 123.233 121.223 -0.421 0.000 2.272 109 L HA 0.249 4.589 4.340 0.000 0.000 0.284 109 L C -1.221 175.435 176.870 -0.356 0.000 1.045 109 L CA -0.411 54.048 54.840 -0.635 0.000 0.842 109 L CB 0.199 41.448 42.059 -1.351 0.000 1.224 109 L HN 0.214 nan 8.230 nan 0.000 0.430 110 K N 5.023 125.278 120.400 -0.243 0.000 2.347 110 K HA 0.663 4.983 4.320 0.000 0.000 0.262 110 K C 0.655 177.176 176.600 -0.131 0.000 1.052 110 K CA 0.267 56.462 56.287 -0.153 0.000 0.946 110 K CB 0.897 33.337 32.500 -0.100 0.000 1.220 110 K HN 0.886 nan 8.250 nan 0.000 0.450 111 G N 2.441 111.170 108.800 -0.119 0.000 2.552 111 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 111 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 111 G C 0.704 175.547 174.900 -0.095 0.000 1.174 111 G CA 0.246 45.295 45.100 -0.085 0.000 0.955 111 G HN 0.395 nan 8.290 nan 0.000 0.546 112 S N -0.150 115.506 115.700 -0.072 0.000 2.524 112 S HA 0.495 4.965 4.470 0.000 0.000 0.215 112 S C 0.536 175.087 174.600 -0.081 0.000 0.986 112 S CA 0.767 58.934 58.200 -0.055 0.000 0.911 112 S CB 0.729 63.919 63.200 -0.016 0.000 0.805 112 S HN 0.830 nan 8.310 nan 0.000 0.501 113 V N 1.563 121.412 119.914 -0.108 0.000 2.667 113 V HA 0.784 4.904 4.120 0.000 0.000 0.308 113 V C -0.096 175.895 176.094 -0.172 0.000 1.048 113 V CA -1.222 61.010 62.300 -0.113 0.000 0.928 113 V CB 1.514 33.288 31.823 -0.082 0.000 1.004 113 V HN 0.251 nan 8.190 nan 0.000 0.444 114 A N 5.363 128.089 122.820 -0.157 0.000 2.276 114 A HA 0.904 5.224 4.320 0.000 0.000 0.316 114 A C -0.473 176.986 177.584 -0.208 0.000 1.229 114 A CA -0.419 51.502 52.037 -0.194 0.000 0.851 114 A CB 0.291 19.239 19.000 -0.087 0.000 1.165 114 A HN 0.983 nan 8.150 nan 0.000 0.513 115 I N -2.644 117.781 120.570 -0.242 0.000 3.095 115 I HA 0.694 4.864 4.170 0.000 0.000 0.310 115 I C -1.304 174.664 176.117 -0.249 0.000 1.196 115 I CA -1.447 59.722 61.300 -0.217 0.000 0.985 115 I CB 1.667 39.625 38.000 -0.070 0.000 1.250 115 I HN 0.660 nan 8.210 nan 0.000 0.446 116 W N 2.066 123.379 121.300 0.022 0.000 2.315 116 W HA 0.396 5.056 4.660 0.000 0.000 0.316 116 W C 1.884 178.420 176.519 0.028 0.000 1.211 116 W CA 0.054 57.415 57.345 0.027 0.000 1.201 116 W CB 1.641 31.102 29.460 0.002 0.000 1.184 116 W HN 0.777 nan 8.180 nan 0.000 0.544 117 S N 1.993 117.888 115.700 0.324 0.000 2.359 117 S HA -0.075 4.396 4.470 0.000 0.000 0.223 117 S C 0.955 175.643 174.600 0.145 0.000 1.039 117 S CA 1.203 59.529 58.200 0.210 0.000 1.042 117 S CB -0.705 62.652 63.200 0.262 0.000 0.915 117 S HN 0.576 nan 8.310 nan 0.000 0.439 118 G N 0.330 109.207 108.800 0.129 0.000 3.251 118 G HA2 0.582 4.542 3.960 0.000 0.000 0.248 118 G HA3 0.582 4.542 3.960 0.000 0.000 0.248 118 G C -1.467 173.437 174.900 0.007 0.000 1.320 118 G CA -0.985 44.141 45.100 0.042 0.000 0.982 118 G HN 0.432 nan 8.290 nan 0.000 0.575 119 K N 0.725 121.084 120.400 -0.069 0.000 2.206 119 K HA 0.483 4.804 4.320 0.000 0.000 0.264 119 K C -2.417 174.032 176.600 -0.252 0.000 0.967 119 K CA -1.528 54.687 56.287 -0.121 0.000 0.844 119 K CB 1.531 33.970 32.500 -0.101 0.000 1.099 119 K HN 0.061 nan 8.250 nan 0.000 0.441 120 P HA -0.014 nan 4.420 nan 0.000 0.264 120 P C -2.502 174.434 177.300 -0.606 0.000 1.173 120 P CA -0.578 62.164 63.100 -0.598 0.000 0.761 120 P CB -0.007 31.447 31.700 -0.410 0.000 0.794 121 P HA 0.280 nan 4.420 nan 0.000 0.279 121 P C -0.486 176.561 177.300 -0.422 0.000 1.282 121 P CA -0.091 62.663 63.100 -0.577 0.000 0.788 121 P CB 0.518 31.842 31.700 -0.628 0.000 1.139 122 I N -0.588 119.795 120.570 -0.311 0.000 2.693 122 I HA 0.275 4.445 4.170 0.000 0.000 0.303 122 I C -0.505 175.464 176.117 -0.246 0.000 1.025 122 I CA -0.946 60.205 61.300 -0.249 0.000 1.086 122 I CB 1.373 39.246 38.000 -0.211 0.000 1.268 122 I HN 0.284 nan 8.210 nan 0.000 0.440 123 c N 3.651 122.124 118.600 -0.210 0.000 2.301 123 c HA 0.522 5.092 4.570 0.000 0.000 0.323 123 c C 0.420 174.445 174.090 -0.108 0.000 1.265 123 c CA -0.534 55.687 56.329 -0.180 0.000 1.503 123 c CB 0.622 43.032 42.510 -0.167 0.000 2.195 123 c HN 0.700 nan 8.230 nan 0.000 0.477 124 E N 1.207 121.296 120.200 -0.185 0.000 2.222 124 E HA 0.562 4.912 4.350 0.000 0.000 0.272 124 E C 0.747 177.542 176.600 0.325 0.000 0.982 124 E CA -0.270 56.107 56.400 -0.038 0.000 0.842 124 E CB 0.931 30.421 29.700 -0.351 0.000 1.144 124 E HN 0.545 nan 8.360 nan 0.000 0.397 125 K N 1.879 122.448 120.400 0.280 0.000 2.589 125 K HA 0.253 4.573 4.320 0.000 0.000 0.192 125 K C 0.631 177.200 176.600 -0.051 0.000 1.029 125 K CA 0.735 57.017 56.287 -0.009 0.000 1.031 125 K CB -1.288 31.221 32.500 0.015 0.000 0.821 125 K HN 0.491 nan 8.250 nan 0.000 0.502 126 V N 0.000 120.040 119.914 0.210 0.000 2.409 126 V HA 0.000 4.120 4.120 0.000 0.000 0.244 126 V CA 0.000 62.302 62.300 0.003 0.000 1.235 126 V CB 0.000 31.780 31.823 -0.071 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556