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 1v8o_1_C DATA FIRST_RESID 1 DATA SEQUENCE AAVEYLVDAS ALYALAAHYD KWIKHREKLA ILHLTIYEAG NALWKEARLG DATA SEQUENCE RVDWAAASRH LKKVXSSFKV LEDPPLDEVX RVAVERGLTF YDASYAYVAE DATA SEQUENCE SSGLVLVTQD RELLAKTKGA IDVETLLVRL AAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 A N -0.591 122.243 122.820 0.023 0.000 2.874 2 A HA 0.318 4.638 4.320 0.000 0.000 0.210 2 A C -0.175 177.431 177.584 0.038 0.000 2.743 2 A CA 0.271 52.325 52.037 0.028 0.000 1.581 2 A CB -1.741 17.281 19.000 0.036 0.000 0.205 2 A HN 1.954 nan 8.150 nan 0.000 0.576 3 V N 1.179 121.111 119.914 0.029 0.000 2.530 3 V HA 0.339 4.459 4.120 0.000 0.000 0.282 3 V C 1.146 177.227 176.094 -0.022 0.000 1.048 3 V CA 0.952 63.275 62.300 0.038 0.000 0.997 3 V CB 1.244 33.092 31.823 0.042 0.000 0.987 3 V HN 0.571 nan 8.190 nan 0.000 0.477 4 E N 2.392 122.561 120.200 -0.052 0.000 2.414 4 E HA 0.185 4.535 4.350 0.000 0.000 0.208 4 E C -0.889 175.394 176.600 -0.528 0.000 0.820 4 E CA 0.190 56.392 56.400 -0.331 0.000 1.143 4 E CB 0.823 30.226 29.700 -0.495 0.000 1.150 4 E HN 0.714 nan 8.360 nan 0.000 0.540 5 Y N 0.529 120.840 120.300 0.019 0.000 2.429 5 Y HA 0.426 4.976 4.550 0.000 0.000 0.342 5 Y C -0.530 175.385 175.900 0.025 0.000 1.004 5 Y CA -1.317 56.790 58.100 0.013 0.000 1.075 5 Y CB 1.385 39.846 38.460 0.002 0.000 1.214 5 Y HN -0.091 nan 8.280 nan 0.000 0.455 6 L N 3.792 125.109 121.223 0.158 0.000 2.265 6 L HA 0.657 4.997 4.340 0.000 0.000 0.289 6 L C -1.180 175.742 176.870 0.088 0.000 1.033 6 L CA -0.690 54.224 54.840 0.123 0.000 0.814 6 L CB 0.784 42.914 42.059 0.118 0.000 1.203 6 L HN 0.465 nan 8.230 nan 0.000 0.423 7 V N 5.325 125.256 119.914 0.029 0.000 2.394 7 V HA 0.396 4.516 4.120 0.000 0.000 0.282 7 V C -0.097 175.887 176.094 -0.183 0.000 1.031 7 V CA -0.682 61.553 62.300 -0.109 0.000 0.881 7 V CB 1.377 33.072 31.823 -0.212 0.000 0.982 7 V HN 0.899 nan 8.190 nan 0.000 0.451 8 D N 4.568 124.747 120.400 -0.370 0.000 2.511 8 D HA 0.478 5.118 4.640 0.000 0.000 0.276 8 D C 1.146 177.233 176.300 -0.355 0.000 1.220 8 D CA 0.029 53.619 54.000 -0.683 0.000 1.077 8 D CB 1.186 41.129 40.800 -1.428 0.000 1.126 8 D HN 0.411 nan 8.370 nan 0.000 0.583 9 A N -0.090 122.565 122.820 -0.276 0.000 1.873 9 A HA -0.122 4.198 4.320 0.000 0.000 0.215 9 A C 2.153 179.668 177.584 -0.115 0.000 1.186 9 A CA 2.645 54.599 52.037 -0.138 0.000 0.616 9 A CB -1.435 17.509 19.000 -0.092 0.000 0.823 9 A HN 0.673 nan 8.150 nan 0.000 0.442 10 S N 0.371 115.985 115.700 -0.144 0.000 2.387 10 S HA -0.067 4.403 4.470 0.000 0.000 0.230 10 S C 2.014 176.592 174.600 -0.036 0.000 1.035 10 S CA 1.603 59.752 58.200 -0.084 0.000 1.014 10 S CB -0.676 62.469 63.200 -0.092 0.000 0.836 10 S HN 0.898 nan 8.310 nan 0.000 0.466 11 A N 2.503 125.263 122.820 -0.100 0.000 1.843 11 A HA 0.212 4.532 4.320 0.000 0.000 0.213 11 A C 2.235 179.773 177.584 -0.078 0.000 1.202 11 A CA 1.135 53.118 52.037 -0.091 0.000 0.607 11 A CB -1.013 17.897 19.000 -0.151 0.000 0.847 11 A HN 0.463 nan 8.150 nan 0.000 0.445 12 L N -1.328 119.808 121.223 -0.146 0.000 2.064 12 L HA -0.253 4.087 4.340 0.000 0.000 0.216 12 L C 2.318 179.216 176.870 0.046 0.000 1.077 12 L CA 2.539 57.278 54.840 -0.169 0.000 0.766 12 L CB -1.187 40.732 42.059 -0.233 0.000 0.890 12 L HN 0.529 nan 8.230 nan 0.000 0.435 13 Y N 0.311 120.575 120.300 -0.061 0.000 2.145 13 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 13 Y C 2.664 178.572 175.900 0.015 0.000 1.145 13 Y CA 1.906 60.003 58.100 -0.006 0.000 1.148 13 Y CB -0.655 37.795 38.460 -0.015 0.000 0.981 13 Y HN 0.310 nan 8.280 nan 0.000 0.507 14 A N -0.390 122.507 122.820 0.129 0.000 1.902 14 A HA -0.152 4.168 4.320 0.000 0.000 0.217 14 A C 2.327 179.962 177.584 0.085 0.000 1.181 14 A CA 1.624 53.705 52.037 0.072 0.000 0.623 14 A CB -1.100 17.957 19.000 0.095 0.000 0.818 14 A HN 0.493 nan 8.150 nan 0.000 0.443 15 L N -0.727 120.566 121.223 0.117 0.000 2.083 15 L HA -0.206 4.134 4.340 0.000 0.000 0.209 15 L C 3.054 180.270 176.870 0.576 0.000 1.083 15 L CA 0.927 55.913 54.840 0.244 0.000 0.752 15 L CB -0.556 41.394 42.059 -0.183 0.000 0.899 15 L HN 0.448 nan 8.230 nan 0.000 0.433 16 A N 0.079 123.132 122.820 0.388 0.000 2.032 16 A HA -0.240 4.080 4.320 0.000 0.000 0.221 16 A C 2.484 180.236 177.584 0.280 0.000 1.165 16 A CA 1.876 54.184 52.037 0.452 0.000 0.645 16 A CB -0.556 18.556 19.000 0.187 0.000 0.807 16 A HN 0.454 nan 8.150 nan 0.000 0.453 17 A N -1.173 121.669 122.820 0.036 0.000 1.897 17 A HA -0.057 4.263 4.320 0.000 0.000 0.215 17 A C 1.374 178.881 177.584 -0.129 0.000 1.181 17 A CA 0.941 52.874 52.037 -0.173 0.000 0.620 17 A CB -0.554 18.195 19.000 -0.418 0.000 0.821 17 A HN 0.611 nan 8.150 nan 0.000 0.443 18 H N -1.156 118.072 119.070 0.264 0.000 2.638 18 H HA 0.159 4.715 4.556 0.000 0.000 0.232 18 H C 0.628 176.021 175.328 0.108 0.000 1.756 18 H CA -0.431 55.740 56.048 0.205 0.000 1.234 18 H CB -0.626 29.271 29.762 0.225 0.000 1.616 18 H HN 0.586 nan 8.280 nan 0.000 0.510 19 Y N 2.795 123.071 120.300 -0.040 0.000 1.979 19 Y HA -0.365 4.185 4.550 0.000 0.000 0.262 19 Y C 1.784 177.283 175.900 -0.667 0.000 1.142 19 Y CA 2.059 59.872 58.100 -0.479 0.000 1.096 19 Y CB -0.097 38.207 38.460 -0.261 0.000 0.958 19 Y HN 0.278 nan 8.280 nan 0.000 0.484 20 D N 0.199 120.434 120.400 -0.276 0.000 2.248 20 D HA -0.284 4.356 4.640 0.000 0.000 0.189 20 D C 2.009 178.132 176.300 -0.295 0.000 1.011 20 D CA 2.395 56.230 54.000 -0.276 0.000 0.868 20 D CB -0.462 40.298 40.800 -0.067 0.000 0.931 20 D HN 0.483 nan 8.370 nan 0.000 0.449 21 K N 0.190 120.502 120.400 -0.147 0.000 2.127 21 K HA -0.165 4.155 4.320 0.000 0.000 0.208 21 K C 2.202 178.831 176.600 0.048 0.000 1.047 21 K CA 1.585 57.862 56.287 -0.016 0.000 0.927 21 K CB -0.251 32.304 32.500 0.092 0.000 0.716 21 K HN 0.530 nan 8.250 nan 0.000 0.450 22 W N 0.381 121.652 121.300 -0.049 0.000 3.058 22 W HA 0.303 4.963 4.660 0.000 0.000 0.306 22 W C 0.025 176.464 176.519 -0.134 0.000 1.188 22 W CA -0.629 56.691 57.345 -0.042 0.000 1.651 22 W CB -0.422 29.013 29.460 -0.041 0.000 1.051 22 W HN -0.225 nan 8.180 nan 0.000 0.592 23 I N 2.828 123.065 120.570 -0.555 0.000 3.194 23 I HA -0.012 4.158 4.170 0.000 0.000 0.283 23 I C 1.523 177.504 176.117 -0.227 0.000 1.199 23 I CA 0.924 61.954 61.300 -0.449 0.000 1.328 23 I CB 0.054 37.631 38.000 -0.705 0.000 1.404 23 I HN 0.042 nan 8.210 nan 0.000 0.618 24 K N -0.318 119.967 120.400 -0.192 0.000 3.467 24 K HA -0.258 4.062 4.320 0.000 0.000 0.375 24 K C 1.369 177.843 176.600 -0.209 0.000 0.589 24 K CA 1.501 57.658 56.287 -0.217 0.000 1.651 24 K CB -1.138 31.180 32.500 -0.303 0.000 1.135 24 K HN 0.638 nan 8.250 nan 0.000 0.459 25 H N 1.447 120.517 119.070 -0.001 0.000 2.548 25 H HA 0.067 4.623 4.556 0.000 0.000 0.265 25 H C 1.211 176.579 175.328 0.067 0.000 0.969 25 H CA 1.138 57.215 56.048 0.047 0.000 1.155 25 H CB 0.211 30.014 29.762 0.068 0.000 1.394 25 H HN 0.340 nan 8.280 nan 0.000 0.570 26 R N 1.457 122.041 120.500 0.140 0.000 3.357 26 R HA -0.063 4.277 4.340 0.000 0.000 0.218 26 R C 1.266 177.605 176.300 0.064 0.000 1.015 26 R CA 0.552 56.691 56.100 0.065 0.000 1.122 26 R CB -0.339 29.945 30.300 -0.027 0.000 0.804 26 R HN 0.211 nan 8.270 nan 0.000 0.466 27 E N -1.304 118.919 120.200 0.039 0.000 3.562 27 E HA -0.425 3.925 4.350 0.000 0.000 0.298 27 E C 0.374 177.025 176.600 0.084 0.000 0.830 27 E CA 2.384 58.816 56.400 0.052 0.000 1.013 27 E CB -1.042 28.677 29.700 0.033 0.000 1.510 27 E HN 0.753 nan 8.360 nan 0.000 0.463 28 K N -0.485 119.990 120.400 0.125 0.000 2.474 28 K HA 0.223 4.543 4.320 0.000 0.000 0.204 28 K C 0.011 176.753 176.600 0.236 0.000 1.220 28 K CA -0.237 56.155 56.287 0.175 0.000 0.966 28 K CB 0.490 33.132 32.500 0.236 0.000 1.049 28 K HN -0.018 nan 8.250 nan 0.000 0.554 29 L N 1.092 122.438 121.223 0.205 0.000 2.325 29 L HA 0.532 4.872 4.340 0.000 0.000 0.279 29 L C -0.391 176.650 176.870 0.284 0.000 1.054 29 L CA -0.435 54.558 54.840 0.256 0.000 0.804 29 L CB 1.325 43.508 42.059 0.207 0.000 1.200 29 L HN 0.077 nan 8.230 nan 0.000 0.436 30 A N 3.999 126.978 122.820 0.265 0.000 2.556 30 A HA 0.918 5.238 4.320 0.000 0.000 0.294 30 A C -0.836 176.816 177.584 0.113 0.000 1.091 30 A CA -0.478 51.678 52.037 0.197 0.000 0.704 30 A CB 1.668 20.739 19.000 0.119 0.000 1.300 30 A HN 0.675 nan 8.150 nan 0.000 0.406 31 I N -1.755 118.851 120.570 0.059 0.000 3.322 31 I HA 0.783 4.953 4.170 0.000 0.000 0.313 31 I C -1.165 174.956 176.117 0.006 0.000 1.129 31 I CA -1.221 60.083 61.300 0.008 0.000 0.963 31 I CB 1.624 39.554 38.000 -0.116 0.000 1.273 31 I HN 0.549 nan 8.210 nan 0.000 0.473 32 L N 0.715 121.950 121.223 0.020 0.000 2.331 32 L HA 0.455 4.795 4.340 0.000 0.000 0.268 32 L C 1.286 178.131 176.870 -0.041 0.000 1.015 32 L CA -0.949 53.858 54.840 -0.054 0.000 0.807 32 L CB 1.036 43.007 42.059 -0.148 0.000 1.293 32 L HN 0.615 nan 8.230 nan 0.000 0.451 33 H N 0.375 119.482 119.070 0.060 0.000 2.421 33 H HA -0.106 4.450 4.556 0.000 0.000 0.298 33 H C 1.911 177.362 175.328 0.204 0.000 1.087 33 H CA 1.404 57.527 56.048 0.125 0.000 1.330 33 H CB 0.427 30.277 29.762 0.147 0.000 1.388 33 H HN 0.454 nan 8.280 nan 0.000 0.526 34 L N 0.738 122.105 121.223 0.240 0.000 2.083 34 L HA -0.185 4.155 4.340 0.000 0.000 0.209 34 L C 2.093 179.073 176.870 0.184 0.000 1.083 34 L CA 1.437 56.394 54.840 0.195 0.000 0.752 34 L CB -0.442 41.624 42.059 0.013 0.000 0.899 34 L HN 0.268 nan 8.230 nan 0.000 0.433 35 T N 0.603 115.245 114.554 0.147 0.000 2.624 35 T HA -0.286 4.064 4.350 0.000 0.000 0.268 35 T C 1.814 176.542 174.700 0.047 0.000 1.041 35 T CA 2.099 64.277 62.100 0.130 0.000 1.159 35 T CB -0.523 68.391 68.868 0.077 0.000 0.863 35 T HN 0.328 nan 8.240 nan 0.000 0.434 36 I N -0.043 120.527 120.570 -0.000 0.000 2.151 36 I HA -0.259 3.911 4.170 0.000 0.000 0.243 36 I C 2.299 178.315 176.117 -0.169 0.000 1.080 36 I CA 1.797 63.025 61.300 -0.120 0.000 1.339 36 I CB -0.590 37.264 38.000 -0.244 0.000 1.039 36 I HN 0.245 nan 8.210 nan 0.000 0.409 37 Y N 0.769 121.077 120.300 0.013 0.000 2.200 37 Y HA -0.187 4.363 4.550 0.000 0.000 0.290 37 Y C 2.603 178.477 175.900 -0.043 0.000 1.137 37 Y CA 1.257 59.345 58.100 -0.020 0.000 1.163 37 Y CB -0.457 37.977 38.460 -0.043 0.000 0.988 37 Y HN 0.158 nan 8.280 nan 0.000 0.518 38 E N 0.063 120.312 120.200 0.081 0.000 2.051 38 E HA -0.224 4.126 4.350 0.000 0.000 0.192 38 E C 2.456 179.051 176.600 -0.009 0.000 0.991 38 E CA 0.991 57.388 56.400 -0.004 0.000 0.799 38 E CB -0.307 29.379 29.700 -0.022 0.000 0.748 38 E HN 0.460 nan 8.360 nan 0.000 0.449 39 A N 1.135 123.961 122.820 0.010 0.000 1.908 39 A HA -0.140 4.181 4.320 0.000 0.000 0.218 39 A C 2.420 180.061 177.584 0.095 0.000 1.181 39 A CA 1.856 53.921 52.037 0.048 0.000 0.627 39 A CB -1.224 17.830 19.000 0.091 0.000 0.818 39 A HN 0.378 nan 8.150 nan 0.000 0.445 40 G N -0.165 108.678 108.800 0.071 0.000 2.421 40 G HA2 -0.327 3.633 3.960 0.000 0.000 0.216 40 G HA3 -0.327 3.633 3.960 0.000 0.000 0.216 40 G C 1.577 176.564 174.900 0.144 0.000 1.171 40 G CA 1.076 46.235 45.100 0.097 0.000 0.775 40 G HN 0.612 nan 8.290 nan 0.000 0.543 41 N N 1.262 120.028 118.700 0.110 0.000 2.166 41 N HA -0.101 4.639 4.740 0.000 0.000 0.186 41 N C 2.531 178.176 175.510 0.224 0.000 1.019 41 N CA 1.309 54.465 53.050 0.175 0.000 0.856 41 N CB -0.183 38.359 38.487 0.092 0.000 0.993 41 N HN 0.243 nan 8.380 nan 0.000 0.426 42 A N 2.029 124.886 122.820 0.062 0.000 1.883 42 A HA -0.112 4.208 4.320 0.000 0.000 0.217 42 A C 2.347 179.963 177.584 0.055 0.000 1.186 42 A CA 0.847 52.846 52.037 -0.063 0.000 0.624 42 A CB -0.881 17.868 19.000 -0.418 0.000 0.822 42 A HN 0.405 nan 8.150 nan 0.000 0.444 43 L N -1.796 119.535 121.223 0.181 0.000 2.141 43 L HA -0.162 4.178 4.340 0.000 0.000 0.209 43 L C 2.374 179.382 176.870 0.231 0.000 1.094 43 L CA 1.981 56.984 54.840 0.271 0.000 0.763 43 L CB -0.372 41.873 42.059 0.311 0.000 0.908 43 L HN 0.805 nan 8.230 nan 0.000 0.437 44 W N 1.360 122.688 121.300 0.047 0.000 2.381 44 W HA -0.214 4.447 4.660 0.000 0.000 0.301 44 W C 2.391 178.900 176.519 -0.016 0.000 1.205 44 W CA 1.537 58.879 57.345 -0.005 0.000 1.285 44 W CB -0.120 29.325 29.460 -0.024 0.000 1.133 44 W HN -0.085 nan 8.180 nan 0.000 0.521 45 K N 0.057 120.384 120.400 -0.121 0.000 2.063 45 K HA -0.200 4.120 4.320 0.000 0.000 0.208 45 K C 1.919 178.364 176.600 -0.258 0.000 1.048 45 K CA 1.732 57.809 56.287 -0.351 0.000 0.928 45 K CB -0.355 32.080 32.500 -0.109 0.000 0.713 45 K HN 0.172 nan 8.250 nan 0.000 0.442 46 E N 0.753 120.900 120.200 -0.088 0.000 2.038 46 E HA -0.212 4.138 4.350 0.000 0.000 0.195 46 E C 2.157 178.719 176.600 -0.064 0.000 1.000 46 E CA 1.392 57.777 56.400 -0.025 0.000 0.803 46 E CB -0.294 29.457 29.700 0.085 0.000 0.750 46 E HN 0.326 nan 8.360 nan 0.000 0.448 47 A N 1.989 124.765 122.820 -0.073 0.000 1.883 47 A HA -0.207 4.113 4.320 0.000 0.000 0.217 47 A C 2.195 179.641 177.584 -0.230 0.000 1.186 47 A CA 1.370 53.354 52.037 -0.089 0.000 0.624 47 A CB -0.392 18.533 19.000 -0.125 0.000 0.822 47 A HN 0.022 nan 8.150 nan 0.000 0.444 48 R N -0.286 119.946 120.500 -0.446 0.000 2.094 48 R HA -0.080 4.260 4.340 0.000 0.000 0.239 48 R C 1.653 177.799 176.300 -0.256 0.000 1.137 48 R CA 1.353 57.176 56.100 -0.461 0.000 0.943 48 R CB -1.041 28.816 30.300 -0.739 0.000 0.850 48 R HN 0.588 nan 8.270 nan 0.000 0.433 49 L N 0.675 121.770 121.223 -0.214 0.000 2.713 49 L HA 0.114 4.454 4.340 0.000 0.000 0.245 49 L C 0.364 177.190 176.870 -0.072 0.000 1.169 49 L CA 0.254 55.019 54.840 -0.125 0.000 0.962 49 L CB -0.697 41.300 42.059 -0.104 0.000 1.161 49 L HN 0.360 nan 8.230 nan 0.000 0.427 50 G N 1.597 110.358 108.800 -0.064 0.000 3.445 50 G HA2 -0.232 3.728 3.960 0.000 0.000 0.680 50 G HA3 -0.232 3.728 3.960 0.000 0.000 0.680 50 G C -0.353 174.556 174.900 0.015 0.000 0.972 50 G CA -0.501 44.591 45.100 -0.014 0.000 0.798 50 G HN 0.464 nan 8.290 nan 0.000 0.461 51 R N 2.610 123.147 120.500 0.062 0.000 3.154 51 R HA 0.290 4.630 4.340 0.000 0.000 0.260 51 R C 1.065 177.456 176.300 0.152 0.000 1.515 51 R CA -0.180 55.972 56.100 0.085 0.000 0.997 51 R CB 0.077 30.429 30.300 0.087 0.000 1.437 51 R HN 0.692 nan 8.270 nan 0.000 0.398 52 V N 2.302 122.276 119.914 0.100 0.000 2.764 52 V HA -0.278 3.842 4.120 0.000 0.000 0.261 52 V C 1.736 177.842 176.094 0.019 0.000 1.108 52 V CA 1.929 64.281 62.300 0.087 0.000 1.129 52 V CB -0.587 31.254 31.823 0.029 0.000 0.701 52 V HN 0.697 nan 8.190 nan 0.000 0.495 53 D N -0.203 120.217 120.400 0.034 0.000 1.971 53 D HA -0.204 4.436 4.640 0.000 0.000 0.253 53 D C 1.809 178.050 176.300 -0.098 0.000 1.019 53 D CA 1.753 55.732 54.000 -0.034 0.000 0.947 53 D CB -0.348 40.463 40.800 0.019 0.000 1.256 53 D HN 0.630 nan 8.370 nan 0.000 0.493 54 W N 0.874 122.186 121.300 0.021 0.000 1.649 54 W HA -0.456 4.204 4.660 0.000 0.000 0.316 54 W C 1.700 178.249 176.519 0.050 0.000 1.812 54 W CA 1.952 59.324 57.345 0.045 0.000 2.192 54 W CB -1.990 27.499 29.460 0.049 0.000 0.939 54 W HN 0.166 nan 8.180 nan 0.000 0.456 55 A N 1.870 124.062 122.820 -1.046 0.000 1.883 55 A HA 0.097 4.417 4.320 0.000 0.000 0.217 55 A C 2.402 179.768 177.584 -0.365 0.000 1.186 55 A CA 4.198 55.586 52.037 -1.083 0.000 0.624 55 A CB -1.374 16.757 19.000 -1.448 0.000 0.822 55 A HN 1.238 nan 8.150 nan 0.000 0.444 56 A N -0.695 121.952 122.820 -0.289 0.000 1.935 56 A HA 0.365 4.685 4.320 0.000 0.000 0.214 56 A C 2.465 180.033 177.584 -0.026 0.000 1.178 56 A CA 1.554 53.513 52.037 -0.130 0.000 0.640 56 A CB -0.887 18.039 19.000 -0.123 0.000 0.825 56 A HN 1.002 nan 8.150 nan 0.000 0.447 57 A N 0.631 123.451 122.820 -0.000 0.000 1.933 57 A HA -0.098 4.222 4.320 0.000 0.000 0.218 57 A C 2.505 180.161 177.584 0.120 0.000 1.175 57 A CA 2.297 54.365 52.037 0.051 0.000 0.628 57 A CB -0.958 18.082 19.000 0.068 0.000 0.814 57 A HN 0.950 nan 8.150 nan 0.000 0.444 58 S N -0.075 115.719 115.700 0.155 0.000 2.368 58 S HA -0.216 4.254 4.470 0.000 0.000 0.225 58 S C 2.034 176.714 174.600 0.132 0.000 1.030 58 S CA 1.306 59.618 58.200 0.186 0.000 0.999 58 S CB -0.481 62.879 63.200 0.265 0.000 0.844 58 S HN 0.599 nan 8.310 nan 0.000 0.459 59 R N 0.140 120.691 120.500 0.086 0.000 2.073 59 R HA -0.101 4.239 4.340 0.000 0.000 0.234 59 R C 2.646 178.982 176.300 0.060 0.000 1.134 59 R CA 1.611 57.742 56.100 0.051 0.000 0.952 59 R CB -0.664 29.640 30.300 0.006 0.000 0.850 59 R HN 0.590 nan 8.270 nan 0.000 0.433 60 H N 1.033 120.092 119.070 -0.018 0.000 2.319 60 H HA -0.130 4.426 4.556 0.000 0.000 0.299 60 H C 2.076 177.411 175.328 0.012 0.000 1.092 60 H CA 1.693 57.717 56.048 -0.039 0.000 1.302 60 H CB -0.230 29.495 29.762 -0.061 0.000 1.373 60 H HN 0.165 nan 8.280 nan 0.000 0.497 61 L N 0.744 122.124 121.223 0.262 0.000 2.012 61 L HA -0.232 4.108 4.340 0.000 0.000 0.210 61 L C 2.891 179.865 176.870 0.173 0.000 1.073 61 L CA 1.885 56.863 54.840 0.231 0.000 0.748 61 L CB -0.395 41.780 42.059 0.193 0.000 0.891 61 L HN 0.278 nan 8.230 nan 0.000 0.431 62 K N 0.148 120.621 120.400 0.122 0.000 2.089 62 K HA -0.279 4.041 4.320 0.000 0.000 0.210 62 K C 2.087 178.739 176.600 0.087 0.000 1.048 62 K CA 1.892 58.234 56.287 0.092 0.000 0.926 62 K CB 0.014 32.553 32.500 0.065 0.000 0.714 62 K HN 0.237 nan 8.250 nan 0.000 0.448 63 K N 0.259 120.678 120.400 0.032 0.000 2.001 63 K HA -0.039 4.281 4.320 0.000 0.000 0.208 63 K C 1.113 177.779 176.600 0.111 0.000 1.048 63 K CA 0.956 57.239 56.287 -0.007 0.000 0.932 63 K CB -0.124 32.266 32.500 -0.184 0.000 0.715 63 K HN -0.053 nan 8.250 nan 0.000 0.437 67 S N 1.461 117.281 115.700 0.201 0.000 2.419 67 S HA 0.303 4.773 4.470 0.000 0.000 0.233 67 S C 0.243 174.777 174.600 -0.110 0.000 1.016 67 S CA 0.788 59.011 58.200 0.039 0.000 0.974 67 S CB -0.386 62.847 63.200 0.055 0.000 0.786 67 S HN 0.579 nan 8.310 nan 0.000 0.492 68 F N 1.589 121.622 119.950 0.139 0.000 2.370 68 F HA 0.440 4.967 4.527 0.000 0.000 0.324 68 F C 0.724 176.552 175.800 0.048 0.000 1.116 68 F CA -0.856 57.188 58.000 0.074 0.000 1.123 68 F CB 0.487 39.501 39.000 0.024 0.000 1.238 68 F HN -0.272 nan 8.300 nan 0.000 0.536 69 K N 1.617 122.154 120.400 0.229 0.000 2.201 69 K HA 0.469 4.789 4.320 0.000 0.000 0.278 69 K C -1.262 175.392 176.600 0.090 0.000 1.027 69 K CA -0.322 56.040 56.287 0.124 0.000 0.909 69 K CB 1.403 33.961 32.500 0.097 0.000 1.062 69 K HN 0.433 nan 8.250 nan 0.000 0.465 70 V N 5.848 125.771 119.914 0.014 0.000 2.427 70 V HA 0.369 4.489 4.120 0.000 0.000 0.286 70 V C 0.564 176.597 176.094 -0.100 0.000 1.034 70 V CA -0.864 61.373 62.300 -0.105 0.000 0.893 70 V CB 1.253 32.906 31.823 -0.283 0.000 0.982 70 V HN 0.591 nan 8.190 nan 0.000 0.452 71 L N 2.051 123.222 121.223 -0.087 0.000 2.416 71 L HA 0.539 4.879 4.340 0.000 0.000 0.262 71 L C 0.446 177.325 176.870 0.015 0.000 1.093 71 L CA -0.715 54.114 54.840 -0.019 0.000 0.801 71 L CB 0.914 42.978 42.059 0.008 0.000 1.191 71 L HN 0.600 nan 8.230 nan 0.000 0.459 72 E N 0.843 121.084 120.200 0.069 0.000 2.413 72 E HA -0.012 4.338 4.350 0.000 0.000 0.263 72 E C -0.916 175.760 176.600 0.127 0.000 1.015 72 E CA -0.137 56.335 56.400 0.120 0.000 0.916 72 E CB 0.458 30.212 29.700 0.091 0.000 0.947 72 E HN 0.259 nan 8.360 nan 0.000 0.440 73 D N 4.676 125.173 120.400 0.162 0.000 2.414 73 D HA 0.148 4.788 4.640 0.000 0.000 0.242 73 D C -2.033 174.321 176.300 0.090 0.000 1.129 73 D CA -0.928 53.147 54.000 0.126 0.000 0.885 73 D CB 0.348 41.218 40.800 0.115 0.000 1.198 73 D HN 0.343 nan 8.370 nan 0.000 0.437 74 P HA 0.293 nan 4.420 nan 0.000 0.276 74 P C -2.573 174.715 177.300 -0.020 0.000 1.252 74 P CA -1.224 61.911 63.100 0.058 0.000 0.802 74 P CB -0.119 31.596 31.700 0.026 0.000 1.035 75 P HA 0.154 nan 4.420 nan 0.000 0.276 75 P C 0.838 178.092 177.300 -0.078 0.000 1.235 75 P CA -0.244 62.814 63.100 -0.071 0.000 0.772 75 P CB 0.459 32.109 31.700 -0.084 0.000 0.871 76 L N 2.186 123.429 121.223 0.034 0.000 2.081 76 L HA -0.265 4.075 4.340 0.000 0.000 0.212 76 L C 1.663 178.584 176.870 0.084 0.000 1.080 76 L CA 1.897 56.834 54.840 0.162 0.000 0.754 76 L CB -0.367 41.734 42.059 0.070 0.000 0.893 76 L HN 0.322 nan 8.230 nan 0.000 0.433 77 D N 0.035 120.427 120.400 -0.013 0.000 2.286 77 D HA -0.259 4.381 4.640 0.000 0.000 0.197 77 D C 2.048 178.297 176.300 -0.085 0.000 1.015 77 D CA 1.908 55.883 54.000 -0.041 0.000 0.871 77 D CB -0.092 40.678 40.800 -0.050 0.000 1.044 77 D HN 0.347 nan 8.370 nan 0.000 0.459 78 E N 0.122 120.201 120.200 -0.202 0.000 2.085 78 E HA -0.091 4.259 4.350 0.000 0.000 0.194 78 E C 1.340 177.713 176.600 -0.379 0.000 0.994 78 E CA 0.155 56.359 56.400 -0.326 0.000 0.801 78 E CB -0.627 28.689 29.700 -0.639 0.000 0.743 78 E HN 0.182 nan 8.360 nan 0.000 0.453 82 V N 2.371 122.292 119.914 0.012 0.000 2.252 82 V HA -0.267 3.853 4.120 0.000 0.000 0.249 82 V C 2.535 178.641 176.094 0.019 0.000 1.056 82 V CA 2.501 64.819 62.300 0.030 0.000 1.022 82 V CB -0.902 30.952 31.823 0.051 0.000 0.641 82 V HN 0.572 nan 8.190 nan 0.000 0.445 83 A N 0.038 122.861 122.820 0.005 0.000 1.849 83 A HA -0.223 4.097 4.320 0.000 0.000 0.217 83 A C 2.407 180.010 177.584 0.032 0.000 1.202 83 A CA 2.670 54.721 52.037 0.023 0.000 0.629 83 A CB -1.033 18.006 19.000 0.065 0.000 0.834 83 A HN 0.330 nan 8.150 nan 0.000 0.447 84 V N 0.039 119.974 119.914 0.034 0.000 2.252 84 V HA -0.330 3.791 4.120 0.000 0.000 0.249 84 V C 2.474 178.580 176.094 0.020 0.000 1.056 84 V CA 2.561 64.876 62.300 0.025 0.000 1.022 84 V CB -1.072 30.763 31.823 0.020 0.000 0.641 84 V HN 0.669 nan 8.190 nan 0.000 0.445 85 E N -0.125 120.087 120.200 0.021 0.000 2.051 85 E HA -0.167 4.184 4.350 0.000 0.000 0.192 85 E C 2.260 178.872 176.600 0.020 0.000 0.991 85 E CA 1.063 57.475 56.400 0.020 0.000 0.799 85 E CB -0.155 29.558 29.700 0.022 0.000 0.748 85 E HN 0.542 nan 8.360 nan 0.000 0.449 86 R N -0.190 120.324 120.500 0.023 0.000 2.310 86 R HA 0.110 4.450 4.340 0.000 0.000 0.202 86 R C 0.664 176.978 176.300 0.023 0.000 0.933 86 R CA 0.468 56.582 56.100 0.023 0.000 1.054 86 R CB 0.499 30.815 30.300 0.027 0.000 0.985 86 R HN 0.180 nan 8.270 nan 0.000 0.489 87 G N 1.966 110.779 108.800 0.022 0.000 2.314 87 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 87 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 87 G C -0.152 174.763 174.900 0.026 0.000 1.059 87 G CA 0.120 45.233 45.100 0.022 0.000 0.982 87 G HN 0.176 nan 8.290 nan 0.000 0.505 88 L N -0.492 120.749 121.223 0.030 0.000 2.286 88 L HA 0.792 5.133 4.340 0.000 0.000 0.265 88 L C 1.276 178.170 176.870 0.041 0.000 1.012 88 L CA -0.683 54.180 54.840 0.038 0.000 0.818 88 L CB 1.803 43.885 42.059 0.039 0.000 1.337 88 L HN 0.369 nan 8.230 nan 0.000 0.438 89 T N -3.255 111.331 114.554 0.053 0.000 2.847 89 T HA 0.176 4.526 4.350 0.000 0.000 0.279 89 T C 0.747 175.475 174.700 0.047 0.000 0.984 89 T CA -0.247 61.881 62.100 0.048 0.000 0.988 89 T CB 0.735 69.644 68.868 0.068 0.000 1.040 89 T HN 0.411 nan 8.240 nan 0.000 0.528 90 F N 0.429 120.277 119.950 -0.169 0.000 2.171 90 F HA -0.006 4.521 4.527 0.000 0.000 0.300 90 F C 1.836 177.589 175.800 -0.077 0.000 1.090 90 F CA 1.126 59.019 58.000 -0.178 0.000 1.293 90 F CB -0.594 38.225 39.000 -0.301 0.000 1.013 90 F HN 0.616 nan 8.300 nan 0.000 0.486 91 Y N 0.567 120.935 120.300 0.112 0.000 2.114 91 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 91 Y C 2.479 178.412 175.900 0.054 0.000 1.143 91 Y CA 1.439 59.571 58.100 0.055 0.000 1.135 91 Y CB -1.347 37.195 38.460 0.136 0.000 0.980 91 Y HN 0.038 nan 8.280 nan 0.000 0.499 92 D N -0.488 120.072 120.400 0.267 0.000 2.144 92 D HA -0.103 4.537 4.640 0.000 0.000 0.200 92 D C 2.235 178.618 176.300 0.139 0.000 0.978 92 D CA 1.367 55.514 54.000 0.245 0.000 0.833 92 D CB -0.545 40.348 40.800 0.156 0.000 0.961 92 D HN 0.289 nan 8.370 nan 0.000 0.470 93 A N 0.269 123.093 122.820 0.007 0.000 2.125 93 A HA -0.105 4.215 4.320 0.000 0.000 0.219 93 A C 2.340 179.853 177.584 -0.117 0.000 1.156 93 A CA 1.288 53.289 52.037 -0.059 0.000 0.671 93 A CB -0.267 18.653 19.000 -0.132 0.000 0.794 93 A HN 0.109 nan 8.150 nan 0.000 0.459 94 S N -1.462 114.114 115.700 -0.206 0.000 2.377 94 S HA -0.068 4.402 4.470 0.000 0.000 0.223 94 S C 1.714 176.229 174.600 -0.140 0.000 1.030 94 S CA 1.198 59.232 58.200 -0.275 0.000 0.970 94 S CB -0.491 62.467 63.200 -0.404 0.000 0.830 94 S HN 0.731 nan 8.310 nan 0.000 0.473 95 Y N 1.667 121.969 120.300 0.004 0.000 2.263 95 Y HA 0.004 4.554 4.550 0.000 0.000 0.292 95 Y C 2.659 178.567 175.900 0.012 0.000 1.130 95 Y CA 0.666 58.774 58.100 0.012 0.000 1.179 95 Y CB -0.529 37.934 38.460 0.006 0.000 0.998 95 Y HN 0.262 nan 8.280 nan 0.000 0.532 96 A N -0.504 122.419 122.820 0.173 0.000 1.902 96 A HA -0.255 4.065 4.320 0.000 0.000 0.217 96 A C 2.012 179.639 177.584 0.073 0.000 1.181 96 A CA 1.758 53.855 52.037 0.100 0.000 0.623 96 A CB -1.228 17.822 19.000 0.083 0.000 0.818 96 A HN 0.602 nan 8.150 nan 0.000 0.443 97 Y N 0.491 120.773 120.300 -0.030 0.000 2.133 97 Y HA -0.140 4.410 4.550 0.000 0.000 0.287 97 Y C 2.378 178.260 175.900 -0.030 0.000 1.134 97 Y CA 1.950 60.023 58.100 -0.044 0.000 1.133 97 Y CB -0.405 38.005 38.460 -0.084 0.000 0.987 97 Y HN 0.053 nan 8.280 nan 0.000 0.502 98 V N 0.840 120.751 119.914 -0.005 0.000 2.255 98 V HA -0.363 3.757 4.120 0.000 0.000 0.247 98 V C 2.734 178.757 176.094 -0.119 0.000 1.051 98 V CA 1.949 64.200 62.300 -0.081 0.000 1.018 98 V CB -1.768 30.067 31.823 0.019 0.000 0.641 98 V HN 0.584 nan 8.190 nan 0.000 0.445 99 A N -0.428 122.369 122.820 -0.037 0.000 1.903 99 A HA -0.337 3.983 4.320 0.000 0.000 0.219 99 A C 2.178 179.709 177.584 -0.088 0.000 1.191 99 A CA 2.545 54.564 52.037 -0.030 0.000 0.638 99 A CB -0.542 18.470 19.000 0.019 0.000 0.823 99 A HN 0.671 nan 8.150 nan 0.000 0.451 100 E N -0.373 119.749 120.200 -0.130 0.000 2.021 100 E HA -0.106 4.244 4.350 0.000 0.000 0.189 100 E C 2.443 178.921 176.600 -0.204 0.000 0.980 100 E CA 1.221 57.534 56.400 -0.145 0.000 0.803 100 E CB -0.204 29.419 29.700 -0.127 0.000 0.766 100 E HN 0.773 nan 8.360 nan 0.000 0.449 101 S N 0.420 115.899 115.700 -0.367 0.000 2.423 101 S HA -0.156 4.314 4.470 0.000 0.000 0.238 101 S C 1.905 176.385 174.600 -0.201 0.000 1.028 101 S CA 1.461 59.445 58.200 -0.360 0.000 1.000 101 S CB -0.197 62.590 63.200 -0.687 0.000 0.797 101 S HN -0.028 nan 8.310 nan 0.000 0.487 102 S N 0.443 116.042 115.700 -0.168 0.000 2.556 102 S HA 0.476 4.946 4.470 0.000 0.000 0.216 102 S C 1.172 175.722 174.600 -0.083 0.000 0.970 102 S CA 0.181 58.322 58.200 -0.098 0.000 0.912 102 S CB 0.023 63.181 63.200 -0.070 0.000 0.790 102 S HN 1.080 nan 8.310 nan 0.000 0.504 103 G N 1.866 110.610 108.800 -0.094 0.000 2.323 103 G HA2 -0.253 3.707 3.960 0.000 0.000 0.292 103 G HA3 -0.253 3.707 3.960 0.000 0.000 0.292 103 G C -0.188 174.656 174.900 -0.092 0.000 1.040 103 G CA 0.248 45.298 45.100 -0.083 0.000 0.942 103 G HN 0.462 nan 8.290 nan 0.000 0.506 104 L N -1.061 120.108 121.223 -0.090 0.000 2.322 104 L HA 0.664 5.004 4.340 0.000 0.000 0.269 104 L C 0.631 177.445 176.870 -0.093 0.000 1.012 104 L CA -1.436 53.341 54.840 -0.105 0.000 0.815 104 L CB 2.072 44.092 42.059 -0.064 0.000 1.295 104 L HN -0.069 nan 8.230 nan 0.000 0.438 105 V N 2.937 122.767 119.914 -0.140 0.000 2.406 105 V HA 0.195 4.315 4.120 0.000 0.000 0.272 105 V C 0.168 176.303 176.094 0.068 0.000 1.043 105 V CA -0.349 61.922 62.300 -0.048 0.000 0.915 105 V CB 1.362 33.139 31.823 -0.077 0.000 0.988 105 V HN 0.455 nan 8.190 nan 0.000 0.466 106 L N 6.624 127.881 121.223 0.056 0.000 2.313 106 L HA 0.398 4.738 4.340 0.000 0.000 0.282 106 L C -0.496 176.406 176.870 0.054 0.000 1.092 106 L CA -0.122 54.752 54.840 0.058 0.000 0.831 106 L CB 1.264 43.345 42.059 0.037 0.000 1.159 106 L HN 0.418 nan 8.230 nan 0.000 0.442 107 V N 4.665 124.600 119.914 0.036 0.000 2.370 107 V HA 0.482 4.602 4.120 0.000 0.000 0.279 107 V C 0.194 176.236 176.094 -0.086 0.000 1.029 107 V CA -0.229 62.063 62.300 -0.013 0.000 0.870 107 V CB 1.360 33.157 31.823 -0.043 0.000 0.984 107 V HN 0.867 nan 8.190 nan 0.000 0.451 108 T N 3.207 117.713 114.554 -0.080 0.000 2.853 108 T HA 0.387 4.737 4.350 0.000 0.000 0.311 108 T C -0.015 174.643 174.700 -0.071 0.000 1.307 108 T CA -0.281 61.751 62.100 -0.114 0.000 1.019 108 T CB 2.304 71.093 68.868 -0.131 0.000 1.264 108 T HN 0.512 nan 8.240 nan 0.000 0.497 109 Q N 0.835 120.592 119.800 -0.071 0.000 2.378 109 Q HA 0.267 4.607 4.340 0.000 0.000 0.216 109 Q C 0.218 176.200 176.000 -0.030 0.000 0.892 109 Q CA 0.141 55.922 55.803 -0.036 0.000 0.931 109 Q CB 0.359 29.083 28.738 -0.023 0.000 1.086 109 Q HN 0.669 nan 8.270 nan 0.000 0.528 110 D N 0.151 120.525 120.400 -0.044 0.000 2.401 110 D HA -0.046 4.594 4.640 0.000 0.000 0.254 110 D C 0.556 176.847 176.300 -0.015 0.000 1.192 110 D CA 0.082 54.066 54.000 -0.027 0.000 0.885 110 D CB 0.737 41.519 40.800 -0.030 0.000 1.147 110 D HN 0.053 nan 8.370 nan 0.000 0.478 111 R N 3.287 123.784 120.500 -0.005 0.000 2.096 111 R HA -0.133 4.207 4.340 0.000 0.000 0.235 111 R C 1.781 178.083 176.300 0.003 0.000 1.127 111 R CA 0.731 56.830 56.100 -0.001 0.000 0.968 111 R CB -0.325 29.977 30.300 0.003 0.000 0.861 111 R HN 0.665 nan 8.270 nan 0.000 0.440 112 E N 0.614 120.818 120.200 0.007 0.000 2.106 112 E HA -0.075 4.275 4.350 0.000 0.000 0.192 112 E C 2.059 178.668 176.600 0.013 0.000 0.984 112 E CA 0.491 56.898 56.400 0.012 0.000 0.806 112 E CB 0.072 29.783 29.700 0.017 0.000 0.750 112 E HN 0.205 nan 8.360 nan 0.000 0.458 113 L N 0.598 121.827 121.223 0.010 0.000 2.056 113 L HA -0.183 4.157 4.340 0.000 0.000 0.207 113 L C 2.539 179.414 176.870 0.008 0.000 1.078 113 L CA 0.744 55.592 54.840 0.013 0.000 0.749 113 L CB -0.224 41.835 42.059 0.000 0.000 0.901 113 L HN 0.289 nan 8.230 nan 0.000 0.433 114 L N -0.649 120.574 121.223 -0.000 0.000 2.079 114 L HA -0.247 4.093 4.340 0.000 0.000 0.210 114 L C 2.728 179.602 176.870 0.006 0.000 1.081 114 L CA 1.357 56.198 54.840 0.001 0.000 0.752 114 L CB -0.471 41.587 42.059 -0.002 0.000 0.896 114 L HN 0.271 nan 8.230 nan 0.000 0.433 115 A N -0.380 122.445 122.820 0.007 0.000 1.897 115 A HA -0.148 4.172 4.320 0.000 0.000 0.215 115 A C 2.050 179.641 177.584 0.011 0.000 1.181 115 A CA 1.201 53.243 52.037 0.009 0.000 0.620 115 A CB -0.175 18.831 19.000 0.009 0.000 0.821 115 A HN 0.316 nan 8.150 nan 0.000 0.443 116 K N -0.080 120.329 120.400 0.015 0.000 2.437 116 K HA 0.119 4.439 4.320 0.000 0.000 0.198 116 K C -0.703 175.909 176.600 0.020 0.000 1.024 116 K CA 0.230 56.528 56.287 0.018 0.000 1.148 116 K CB 0.286 32.800 32.500 0.022 0.000 0.860 116 K HN 0.259 nan 8.250 nan 0.000 0.515 117 T N 1.193 115.757 114.554 0.017 0.000 2.840 117 T HA 0.150 4.500 4.350 0.000 0.000 0.287 117 T C -0.786 173.919 174.700 0.008 0.000 0.991 117 T CA -0.703 61.407 62.100 0.016 0.000 0.964 117 T CB 1.711 70.593 68.868 0.023 0.000 0.954 117 T HN -0.002 nan 8.240 nan 0.000 0.438 118 K N 1.916 122.318 120.400 0.002 0.000 2.402 118 K HA 0.373 4.693 4.320 0.000 0.000 0.285 118 K C 1.271 177.867 176.600 -0.006 0.000 1.054 118 K CA 1.044 57.329 56.287 -0.003 0.000 1.001 118 K CB -0.205 32.290 32.500 -0.009 0.000 0.946 118 K HN 0.928 nan 8.250 nan 0.000 0.473 119 G N 2.212 111.011 108.800 -0.001 0.000 2.194 119 G HA2 -0.281 3.679 3.960 0.000 0.000 0.236 119 G HA3 -0.281 3.679 3.960 0.000 0.000 0.236 119 G C 0.189 175.098 174.900 0.015 0.000 0.987 119 G CA -0.046 45.054 45.100 -0.000 0.000 0.635 119 G HN 0.911 nan 8.290 nan 0.000 0.520 120 A N 0.306 123.135 122.820 0.015 0.000 2.507 120 A HA 0.656 4.976 4.320 0.000 0.000 0.235 120 A C 0.645 178.244 177.584 0.026 0.000 1.070 120 A CA 0.930 52.981 52.037 0.023 0.000 0.768 120 A CB -0.008 18.999 19.000 0.012 0.000 1.011 120 A HN 1.851 nan 8.150 nan 0.000 0.502 121 I N -1.899 118.690 120.570 0.031 0.000 3.191 121 I HA 0.709 4.879 4.170 0.000 0.000 0.313 121 I C -1.015 175.103 176.117 0.001 0.000 1.193 121 I CA -1.211 60.102 61.300 0.022 0.000 0.968 121 I CB 2.335 40.360 38.000 0.041 0.000 1.262 121 I HN 0.668 nan 8.210 nan 0.000 0.456 122 D N 1.783 122.177 120.400 -0.010 0.000 2.478 122 D HA 0.364 5.005 4.640 0.000 0.000 0.263 122 D C 0.888 177.168 176.300 -0.034 0.000 1.153 122 D CA -0.676 53.312 54.000 -0.021 0.000 1.038 122 D CB 1.156 41.949 40.800 -0.012 0.000 1.120 122 D HN 0.298 nan 8.370 nan 0.000 0.564 123 V N -0.431 119.465 119.914 -0.029 0.000 2.407 123 V HA -0.203 3.917 4.120 0.000 0.000 0.248 123 V C 2.360 178.438 176.094 -0.026 0.000 1.055 123 V CA 2.153 64.436 62.300 -0.029 0.000 1.049 123 V CB -1.040 30.793 31.823 0.016 0.000 0.662 123 V HN 0.701 nan 8.190 nan 0.000 0.455 124 E N 0.164 120.354 120.200 -0.015 0.000 2.106 124 E HA -0.194 4.156 4.350 0.000 0.000 0.192 124 E C 2.210 178.783 176.600 -0.046 0.000 0.984 124 E CA 1.673 58.055 56.400 -0.030 0.000 0.806 124 E CB -0.052 29.639 29.700 -0.015 0.000 0.750 124 E HN 0.639 nan 8.360 nan 0.000 0.458 125 T N 1.349 115.879 114.554 -0.040 0.000 2.777 125 T HA -0.147 4.203 4.350 0.000 0.000 0.266 125 T C 1.756 176.412 174.700 -0.074 0.000 1.040 125 T CA 1.004 63.080 62.100 -0.041 0.000 1.141 125 T CB -0.248 68.608 68.868 -0.020 0.000 0.868 125 T HN 0.129 nan 8.240 nan 0.000 0.444 126 L N 1.174 122.329 121.223 -0.113 0.000 2.042 126 L HA 0.003 4.343 4.340 0.000 0.000 0.210 126 L C 2.118 178.875 176.870 -0.189 0.000 1.076 126 L CA 1.597 56.303 54.840 -0.223 0.000 0.749 126 L CB -0.715 41.168 42.059 -0.293 0.000 0.893 126 L HN 0.250 nan 8.230 nan 0.000 0.432 127 L N -0.970 120.182 121.223 -0.119 0.000 2.083 127 L HA -0.174 4.166 4.340 0.000 0.000 0.209 127 L C 2.572 179.386 176.870 -0.094 0.000 1.083 127 L CA 1.407 56.191 54.840 -0.094 0.000 0.752 127 L CB -0.838 41.158 42.059 -0.105 0.000 0.899 127 L HN 0.441 nan 8.230 nan 0.000 0.433 128 V N -2.712 117.153 119.914 -0.083 0.000 2.591 128 V HA -0.150 3.970 4.120 0.000 0.000 0.249 128 V C 2.463 178.517 176.094 -0.066 0.000 1.053 128 V CA 1.008 63.271 62.300 -0.063 0.000 1.068 128 V CB -0.567 31.229 31.823 -0.044 0.000 0.689 128 V HN 0.324 nan 8.190 nan 0.000 0.462 129 R N 0.092 120.543 120.500 -0.082 0.000 2.066 129 R HA 0.088 4.428 4.340 0.000 0.000 0.232 129 R C 2.406 178.627 176.300 -0.132 0.000 1.131 129 R CA 2.054 58.110 56.100 -0.073 0.000 0.955 129 R CB -0.488 29.779 30.300 -0.055 0.000 0.851 129 R HN 0.477 nan 8.270 nan 0.000 0.432 130 L N -0.088 120.995 121.223 -0.233 0.000 2.141 130 L HA -0.083 4.257 4.340 0.000 0.000 0.209 130 L C 2.559 179.277 176.870 -0.253 0.000 1.094 130 L CA 0.923 55.488 54.840 -0.459 0.000 0.763 130 L CB -0.496 41.261 42.059 -0.503 0.000 0.908 130 L HN 0.258 nan 8.230 nan 0.000 0.437 131 A N 0.067 122.825 122.820 -0.105 0.000 2.015 131 A HA -0.089 4.231 4.320 0.000 0.000 0.219 131 A C 2.499 180.082 177.584 -0.002 0.000 1.163 131 A CA 1.533 53.557 52.037 -0.022 0.000 0.646 131 A CB -0.424 18.560 19.000 -0.027 0.000 0.806 131 A HN 0.398 nan 8.150 nan 0.000 0.448 132 A N 0.270 123.076 122.820 -0.023 0.000 1.832 132 A HA 0.013 4.333 4.320 0.000 0.000 0.214 132 A C 1.627 179.227 177.584 0.026 0.000 1.204 132 A CA 1.181 53.218 52.037 -0.001 0.000 0.606 132 A CB -0.702 18.293 19.000 -0.008 0.000 0.849 132 A HN 0.771 nan 8.150 nan 0.000 0.445 133 Q N 0.000 119.818 119.800 0.029 0.000 2.315 133 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 133 Q CA 0.000 55.857 55.803 0.089 0.000 1.022 133 Q CB 0.000 28.792 28.738 0.091 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481