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_A DATA FIRST_RESID 2 DATA SEQUENCE AVEYLVDASA LYALAAHYDK WIKHREKLAI LHLTIYEAGN ALWKEARLGR DATA SEQUENCE VDWAAASRHL KKVXSSFKVL EDPPLDEVXR VAVERGLTFY DASYAYVAES DATA SEQUENCE SGLVLVTQDR ELLAKTKGAI DVETLLVRLA AQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.026 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 V N 2.064 121.993 119.914 0.026 0.000 2.585 3 V HA 0.144 4.264 4.120 0.000 0.000 0.296 3 V C 1.075 177.154 176.094 -0.023 0.000 1.035 3 V CA 1.041 63.361 62.300 0.035 0.000 1.084 3 V CB 0.983 32.833 31.823 0.045 0.000 0.953 3 V HN 1.047 nan 8.190 nan 0.000 0.483 4 E N 2.459 122.628 120.200 -0.051 0.000 2.391 4 E HA 0.181 4.531 4.350 0.000 0.000 0.206 4 E C -0.866 175.438 176.600 -0.493 0.000 0.851 4 E CA 0.254 56.466 56.400 -0.313 0.000 1.059 4 E CB 0.820 30.242 29.700 -0.463 0.000 1.065 4 E HN 0.736 nan 8.360 nan 0.000 0.512 5 Y N -0.017 120.298 120.300 0.025 0.000 2.499 5 Y HA 0.437 4.987 4.550 0.000 0.000 0.347 5 Y C -0.704 175.220 175.900 0.041 0.000 0.987 5 Y CA -1.257 56.856 58.100 0.021 0.000 1.044 5 Y CB 1.488 39.953 38.460 0.008 0.000 1.245 5 Y HN -0.132 nan 8.280 nan 0.000 0.461 6 L N 3.093 124.434 121.223 0.196 0.000 2.298 6 L HA 0.712 5.052 4.340 0.000 0.000 0.284 6 L C -1.339 175.598 176.870 0.112 0.000 1.013 6 L CA -0.696 54.235 54.840 0.151 0.000 0.824 6 L CB 0.963 43.109 42.059 0.144 0.000 1.221 6 L HN 0.464 nan 8.230 nan 0.000 0.418 7 V N 4.910 124.854 119.914 0.050 0.000 2.427 7 V HA 0.431 4.551 4.120 0.000 0.000 0.286 7 V C -0.126 175.872 176.094 -0.160 0.000 1.034 7 V CA -0.700 61.549 62.300 -0.086 0.000 0.893 7 V CB 1.391 33.113 31.823 -0.168 0.000 0.982 7 V HN 0.874 nan 8.190 nan 0.000 0.452 8 D N 4.313 124.513 120.400 -0.333 0.000 2.529 8 D HA 0.464 5.104 4.640 0.000 0.000 0.273 8 D C 1.196 177.300 176.300 -0.327 0.000 1.197 8 D CA -0.048 53.577 54.000 -0.625 0.000 1.070 8 D CB 1.365 41.345 40.800 -1.367 0.000 1.134 8 D HN 0.432 nan 8.370 nan 0.000 0.590 9 A N 0.257 122.926 122.820 -0.252 0.000 1.892 9 A HA -0.209 4.111 4.320 0.000 0.000 0.218 9 A C 2.186 179.715 177.584 -0.092 0.000 1.188 9 A CA 3.267 55.242 52.037 -0.103 0.000 0.631 9 A CB -1.437 17.523 19.000 -0.068 0.000 0.822 9 A HN 0.708 nan 8.150 nan 0.000 0.447 10 S N 0.268 115.879 115.700 -0.149 0.000 2.359 10 S HA -0.037 4.433 4.470 0.000 0.000 0.224 10 S C 2.134 176.712 174.600 -0.037 0.000 1.035 10 S CA 1.636 59.774 58.200 -0.104 0.000 1.018 10 S CB -0.868 62.265 63.200 -0.111 0.000 0.876 10 S HN 1.005 nan 8.310 nan 0.000 0.448 11 A N 2.629 125.394 122.820 -0.091 0.000 1.873 11 A HA 0.100 4.420 4.320 0.000 0.000 0.215 11 A C 2.297 179.849 177.584 -0.053 0.000 1.186 11 A CA 1.413 53.403 52.037 -0.079 0.000 0.616 11 A CB -1.014 17.905 19.000 -0.135 0.000 0.823 11 A HN 0.510 nan 8.150 nan 0.000 0.442 12 L N -1.393 119.775 121.223 -0.091 0.000 2.021 12 L HA -0.249 4.091 4.340 0.000 0.000 0.215 12 L C 2.369 179.290 176.870 0.085 0.000 1.074 12 L CA 2.501 57.288 54.840 -0.089 0.000 0.760 12 L CB -1.195 40.783 42.059 -0.135 0.000 0.889 12 L HN 0.500 nan 8.230 nan 0.000 0.433 13 Y N 0.482 120.760 120.300 -0.037 0.000 2.070 13 Y HA -0.217 4.333 4.550 0.000 0.000 0.280 13 Y C 2.724 178.639 175.900 0.025 0.000 1.148 13 Y CA 1.932 60.038 58.100 0.010 0.000 1.125 13 Y CB -0.957 37.504 38.460 0.002 0.000 0.975 13 Y HN 0.328 nan 8.280 nan 0.000 0.492 14 A N -0.773 122.149 122.820 0.170 0.000 2.178 14 A HA -0.120 4.200 4.320 0.000 0.000 0.218 14 A C 2.206 179.860 177.584 0.117 0.000 1.157 14 A CA 1.320 53.422 52.037 0.109 0.000 0.689 14 A CB -0.923 18.138 19.000 0.101 0.000 0.787 14 A HN 0.526 nan 8.150 nan 0.000 0.465 15 L N -1.603 119.693 121.223 0.122 0.000 2.202 15 L HA -0.004 4.336 4.340 0.000 0.000 0.205 15 L C 2.994 180.136 176.870 0.453 0.000 1.083 15 L CA 0.696 55.663 54.840 0.211 0.000 0.790 15 L CB -0.437 41.560 42.059 -0.104 0.000 0.942 15 L HN 0.385 nan 8.230 nan 0.000 0.452 16 A N 0.460 123.465 122.820 0.308 0.000 1.997 16 A HA -0.281 4.039 4.320 0.000 0.000 0.221 16 A C 2.352 180.043 177.584 0.177 0.000 1.172 16 A CA 1.990 54.211 52.037 0.306 0.000 0.645 16 A CB -0.646 18.396 19.000 0.071 0.000 0.813 16 A HN 0.424 nan 8.150 nan 0.000 0.454 17 A N -2.099 120.722 122.820 0.001 0.000 2.168 17 A HA -0.001 4.319 4.320 0.000 0.000 0.215 17 A C 1.262 178.723 177.584 -0.204 0.000 1.152 17 A CA 0.915 52.846 52.037 -0.177 0.000 0.716 17 A CB -0.399 18.400 19.000 -0.336 0.000 0.794 17 A HN 0.621 nan 8.150 nan 0.000 0.465 18 H N -2.560 116.677 119.070 0.278 0.000 2.492 18 H HA 0.122 4.678 4.556 0.000 0.000 0.264 18 H C 0.686 176.088 175.328 0.122 0.000 1.150 18 H CA -0.593 55.598 56.048 0.237 0.000 0.962 18 H CB -0.531 29.410 29.762 0.298 0.000 1.766 18 H HN 0.577 nan 8.280 nan 0.000 0.589 19 Y N 2.750 123.015 120.300 -0.058 0.000 2.096 19 Y HA -0.344 4.206 4.550 0.000 0.000 0.278 19 Y C 1.728 177.147 175.900 -0.801 0.000 1.192 19 Y CA 2.177 59.881 58.100 -0.661 0.000 1.143 19 Y CB 0.117 38.356 38.460 -0.368 0.000 0.963 19 Y HN 0.229 nan 8.280 nan 0.000 0.505 20 D N 0.064 120.310 120.400 -0.258 0.000 2.133 20 D HA -0.218 4.422 4.640 0.000 0.000 0.195 20 D C 1.760 177.900 176.300 -0.268 0.000 0.997 20 D CA 1.886 55.746 54.000 -0.234 0.000 0.840 20 D CB -0.327 40.442 40.800 -0.051 0.000 0.947 20 D HN 0.497 nan 8.370 nan 0.000 0.452 21 K N 0.220 120.528 120.400 -0.153 0.000 2.439 21 K HA -0.065 4.255 4.320 0.000 0.000 0.197 21 K C 1.702 178.354 176.600 0.086 0.000 1.041 21 K CA 0.637 56.919 56.287 -0.008 0.000 0.970 21 K CB 0.091 32.647 32.500 0.092 0.000 0.773 21 K HN 0.513 nan 8.250 nan 0.000 0.479 22 W N -0.343 120.928 121.300 -0.049 0.000 2.520 22 W HA 0.183 4.843 4.660 0.000 0.000 0.272 22 W C 1.021 177.455 176.519 -0.142 0.000 0.984 22 W CA -0.265 57.073 57.345 -0.013 0.000 1.314 22 W CB -0.579 28.860 29.460 -0.035 0.000 0.945 22 W HN -0.143 nan 8.180 nan 0.000 0.596 23 I N 1.311 121.451 120.570 -0.716 0.000 2.399 23 I HA -0.275 3.895 4.170 0.000 0.000 0.254 23 I C 2.395 178.334 176.117 -0.297 0.000 1.146 23 I CA 1.920 62.846 61.300 -0.624 0.000 1.412 23 I CB -0.793 36.632 38.000 -0.959 0.000 1.076 23 I HN -0.079 nan 8.210 nan 0.000 0.432 24 K N 1.112 121.334 120.400 -0.295 0.000 2.147 24 K HA -0.163 4.157 4.320 0.000 0.000 0.205 24 K C 1.607 177.972 176.600 -0.391 0.000 1.049 24 K CA 1.337 57.406 56.287 -0.364 0.000 0.936 24 K CB -0.113 32.099 32.500 -0.480 0.000 0.722 24 K HN 0.553 nan 8.250 nan 0.000 0.446 25 H N -0.003 119.073 119.070 0.009 0.000 2.517 25 H HA 0.048 4.604 4.556 0.000 0.000 0.282 25 H C 1.608 176.973 175.328 0.062 0.000 1.023 25 H CA 0.188 56.267 56.048 0.052 0.000 1.169 25 H CB 0.295 30.107 29.762 0.083 0.000 1.454 25 H HN 0.323 nan 8.280 nan 0.000 0.556 26 R N 2.139 122.701 120.500 0.102 0.000 2.134 26 R HA -0.178 4.162 4.340 0.000 0.000 0.248 26 R C 1.515 177.838 176.300 0.037 0.000 1.143 26 R CA 2.165 58.293 56.100 0.047 0.000 0.957 26 R CB -0.147 30.135 30.300 -0.031 0.000 0.867 26 R HN 0.201 nan 8.270 nan 0.000 0.441 27 E N 1.161 121.391 120.200 0.050 0.000 2.516 27 E HA -0.119 4.231 4.350 0.000 0.000 0.199 27 E C 1.012 177.668 176.600 0.094 0.000 1.069 27 E CA 0.955 57.392 56.400 0.062 0.000 0.876 27 E CB -0.060 29.666 29.700 0.043 0.000 0.843 27 E HN 0.532 nan 8.360 nan 0.000 0.530 28 K N -0.192 120.289 120.400 0.135 0.000 2.379 28 K HA 0.136 4.456 4.320 0.000 0.000 0.194 28 K C -0.218 176.524 176.600 0.236 0.000 1.031 28 K CA -0.144 56.250 56.287 0.178 0.000 1.037 28 K CB 0.331 32.977 32.500 0.244 0.000 0.824 28 K HN 0.015 nan 8.250 nan 0.000 0.516 29 L N 0.292 121.637 121.223 0.203 0.000 2.334 29 L HA 0.521 4.861 4.340 0.000 0.000 0.275 29 L C -0.397 176.650 176.870 0.296 0.000 1.036 29 L CA -0.521 54.471 54.840 0.254 0.000 0.807 29 L CB 1.536 43.694 42.059 0.165 0.000 1.231 29 L HN -0.023 nan 8.230 nan 0.000 0.438 30 A N 3.107 126.117 122.820 0.316 0.000 2.594 30 A HA 0.938 5.258 4.320 0.000 0.000 0.291 30 A C -1.016 176.658 177.584 0.151 0.000 1.105 30 A CA -0.454 51.730 52.037 0.245 0.000 0.694 30 A CB 1.703 20.789 19.000 0.142 0.000 1.291 30 A HN 0.699 nan 8.150 nan 0.000 0.410 31 I N -2.117 118.498 120.570 0.075 0.000 3.343 31 I HA 0.764 4.934 4.170 0.000 0.000 0.315 31 I C -1.349 174.771 176.117 0.007 0.000 1.153 31 I CA -1.213 60.096 61.300 0.016 0.000 0.952 31 I CB 1.695 39.620 38.000 -0.124 0.000 1.287 31 I HN 0.560 nan 8.210 nan 0.000 0.472 32 L N 1.112 122.348 121.223 0.021 0.000 2.358 32 L HA 0.449 4.789 4.340 0.000 0.000 0.268 32 L C 1.321 178.173 176.870 -0.030 0.000 1.032 32 L CA -0.915 53.889 54.840 -0.061 0.000 0.805 32 L CB 0.966 42.915 42.059 -0.183 0.000 1.253 32 L HN 0.615 nan 8.230 nan 0.000 0.452 33 H N 0.705 119.810 119.070 0.058 0.000 2.422 33 H HA -0.143 4.413 4.556 0.000 0.000 0.298 33 H C 1.924 177.365 175.328 0.188 0.000 1.098 33 H CA 1.525 57.643 56.048 0.117 0.000 1.315 33 H CB 0.356 30.203 29.762 0.143 0.000 1.382 33 H HN 0.492 nan 8.280 nan 0.000 0.523 34 L N 0.549 121.916 121.223 0.239 0.000 2.042 34 L HA -0.205 4.135 4.340 0.000 0.000 0.210 34 L C 2.184 179.174 176.870 0.201 0.000 1.076 34 L CA 1.593 56.551 54.840 0.197 0.000 0.749 34 L CB -0.462 41.612 42.059 0.025 0.000 0.893 34 L HN 0.244 nan 8.230 nan 0.000 0.432 35 T N 0.525 115.179 114.554 0.167 0.000 2.685 35 T HA -0.276 4.074 4.350 0.000 0.000 0.268 35 T C 1.796 176.537 174.700 0.068 0.000 1.034 35 T CA 2.029 64.220 62.100 0.151 0.000 1.149 35 T CB -0.438 68.496 68.868 0.110 0.000 0.860 35 T HN 0.347 nan 8.240 nan 0.000 0.449 36 I N -0.299 120.279 120.570 0.014 0.000 2.163 36 I HA -0.208 3.962 4.170 0.000 0.000 0.243 36 I C 2.184 178.205 176.117 -0.160 0.000 1.085 36 I CA 1.684 62.913 61.300 -0.120 0.000 1.347 36 I CB -0.484 37.355 38.000 -0.269 0.000 1.044 36 I HN 0.272 nan 8.210 nan 0.000 0.408 37 Y N 0.685 121.000 120.300 0.025 0.000 2.263 37 Y HA -0.153 4.397 4.550 0.000 0.000 0.292 37 Y C 2.586 178.473 175.900 -0.021 0.000 1.130 37 Y CA 0.998 59.092 58.100 -0.011 0.000 1.179 37 Y CB -0.437 37.994 38.460 -0.048 0.000 0.998 37 Y HN 0.117 nan 8.280 nan 0.000 0.532 38 E N 0.144 120.414 120.200 0.118 0.000 2.051 38 E HA -0.229 4.121 4.350 0.000 0.000 0.192 38 E C 2.390 179.025 176.600 0.059 0.000 0.991 38 E CA 1.055 57.481 56.400 0.044 0.000 0.799 38 E CB -0.230 29.490 29.700 0.034 0.000 0.748 38 E HN 0.465 nan 8.360 nan 0.000 0.449 39 A N 0.671 123.549 122.820 0.096 0.000 1.930 39 A HA -0.069 4.251 4.320 0.000 0.000 0.217 39 A C 2.364 180.084 177.584 0.227 0.000 1.175 39 A CA 1.568 53.725 52.037 0.201 0.000 0.627 39 A CB -0.942 18.201 19.000 0.238 0.000 0.815 39 A HN 0.381 nan 8.150 nan 0.000 0.443 40 G N -0.153 108.733 108.800 0.143 0.000 2.418 40 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 40 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 40 G C 1.560 176.576 174.900 0.192 0.000 1.158 40 G CA 1.013 46.201 45.100 0.145 0.000 0.771 40 G HN 0.577 nan 8.290 nan 0.000 0.545 41 N N 1.050 119.844 118.700 0.157 0.000 2.188 41 N HA -0.081 4.659 4.740 0.000 0.000 0.184 41 N C 2.547 178.227 175.510 0.282 0.000 1.018 41 N CA 1.137 54.315 53.050 0.213 0.000 0.858 41 N CB -0.113 38.444 38.487 0.117 0.000 0.989 41 N HN 0.250 nan 8.380 nan 0.000 0.426 42 A N 1.708 124.623 122.820 0.158 0.000 1.902 42 A HA -0.089 4.231 4.320 0.000 0.000 0.217 42 A C 2.184 179.885 177.584 0.196 0.000 1.181 42 A CA 0.710 52.791 52.037 0.072 0.000 0.623 42 A CB -0.673 18.199 19.000 -0.212 0.000 0.818 42 A HN 0.373 nan 8.150 nan 0.000 0.443 43 L N -1.742 119.670 121.223 0.314 0.000 2.291 43 L HA -0.094 4.246 4.340 0.000 0.000 0.214 43 L C 2.106 179.131 176.870 0.258 0.000 1.120 43 L CA 1.649 56.678 54.840 0.316 0.000 0.799 43 L CB -0.500 41.743 42.059 0.307 0.000 0.925 43 L HN 0.791 nan 8.230 nan 0.000 0.446 44 W N 1.371 122.709 121.300 0.062 0.000 2.443 44 W HA -0.138 4.522 4.660 0.000 0.000 0.296 44 W C 2.343 178.851 176.519 -0.018 0.000 1.202 44 W CA 1.217 58.556 57.345 -0.009 0.000 1.312 44 W CB -0.063 29.381 29.460 -0.026 0.000 1.120 44 W HN -0.100 nan 8.180 nan 0.000 0.536 45 K N 0.313 120.630 120.400 -0.138 0.000 2.147 45 K HA -0.176 4.144 4.320 0.000 0.000 0.205 45 K C 1.791 178.235 176.600 -0.259 0.000 1.049 45 K CA 1.764 57.825 56.287 -0.377 0.000 0.936 45 K CB -0.248 32.182 32.500 -0.117 0.000 0.722 45 K HN 0.333 nan 8.250 nan 0.000 0.446 46 E N 0.621 120.766 120.200 -0.092 0.000 2.047 46 E HA -0.160 4.190 4.350 0.000 0.000 0.191 46 E C 2.109 178.671 176.600 -0.065 0.000 0.987 46 E CA 0.976 57.359 56.400 -0.028 0.000 0.799 46 E CB -0.075 29.673 29.700 0.081 0.000 0.752 46 E HN 0.310 nan 8.360 nan 0.000 0.449 47 A N 1.643 124.408 122.820 -0.092 0.000 1.877 47 A HA -0.187 4.133 4.320 0.000 0.000 0.216 47 A C 2.098 179.533 177.584 -0.248 0.000 1.186 47 A CA 1.104 53.071 52.037 -0.118 0.000 0.620 47 A CB -0.359 18.497 19.000 -0.240 0.000 0.822 47 A HN 0.010 nan 8.150 nan 0.000 0.443 48 R N -0.270 119.947 120.500 -0.471 0.000 2.117 48 R HA -0.072 4.268 4.340 0.000 0.000 0.243 48 R C 1.407 177.541 176.300 -0.277 0.000 1.143 48 R CA 1.190 56.991 56.100 -0.498 0.000 0.968 48 R CB -0.841 28.958 30.300 -0.835 0.000 0.863 48 R HN 0.595 nan 8.270 nan 0.000 0.444 49 L N 0.095 121.190 121.223 -0.213 0.000 2.688 49 L HA 0.219 4.559 4.340 0.000 0.000 0.234 49 L C 0.317 177.146 176.870 -0.068 0.000 1.192 49 L CA 0.147 54.913 54.840 -0.123 0.000 0.984 49 L CB -0.109 41.889 42.059 -0.101 0.000 1.232 49 L HN 0.277 nan 8.230 nan 0.000 0.465 50 G N 1.844 110.607 108.800 -0.061 0.000 2.788 50 G HA2 -0.252 3.708 3.960 0.000 0.000 0.249 50 G HA3 -0.252 3.708 3.960 0.000 0.000 0.249 50 G C -0.333 174.583 174.900 0.026 0.000 1.008 50 G CA -0.417 44.678 45.100 -0.008 0.000 1.220 50 G HN 0.450 nan 8.290 nan 0.000 0.506 51 R N 2.537 123.081 120.500 0.073 0.000 2.539 51 R HA 0.471 4.811 4.340 0.000 0.000 0.295 51 R C 1.230 177.633 176.300 0.172 0.000 1.138 51 R CA -0.510 55.652 56.100 0.104 0.000 0.936 51 R CB 1.072 31.438 30.300 0.111 0.000 1.182 51 R HN 0.272 nan 8.270 nan 0.000 0.459 52 V N 3.273 123.252 119.914 0.110 0.000 2.380 52 V HA -0.311 3.809 4.120 0.000 0.000 0.251 52 V C 1.220 177.323 176.094 0.016 0.000 1.063 52 V CA 2.312 64.662 62.300 0.083 0.000 1.055 52 V CB -0.446 31.395 31.823 0.030 0.000 0.657 52 V HN 0.755 nan 8.190 nan 0.000 0.455 53 D N -0.198 120.213 120.400 0.018 0.000 2.120 53 D HA -0.247 4.393 4.640 0.000 0.000 0.216 53 D C 1.756 177.963 176.300 -0.155 0.000 0.999 53 D CA 1.795 55.757 54.000 -0.064 0.000 0.903 53 D CB -0.771 40.039 40.800 0.018 0.000 1.104 53 D HN 0.658 nan 8.370 nan 0.000 0.466 54 W N 0.727 122.043 121.300 0.027 0.000 1.473 54 W HA -0.450 4.210 4.660 0.000 0.000 0.303 54 W C 1.641 178.176 176.519 0.027 0.000 1.771 54 W CA 1.738 59.105 57.345 0.037 0.000 2.198 54 W CB -1.872 27.611 29.460 0.040 0.000 0.987 54 W HN 0.164 nan 8.180 nan 0.000 0.456 55 A N 1.742 124.076 122.820 -0.810 0.000 1.854 55 A HA 0.240 4.560 4.320 0.000 0.000 0.214 55 A C 2.366 179.733 177.584 -0.362 0.000 1.192 55 A CA 3.786 55.296 52.037 -0.879 0.000 0.611 55 A CB -1.353 16.885 19.000 -1.270 0.000 0.832 55 A HN 1.111 nan 8.150 nan 0.000 0.442 56 A N -0.072 122.556 122.820 -0.321 0.000 1.855 56 A HA 0.204 4.524 4.320 0.000 0.000 0.215 56 A C 2.545 180.012 177.584 -0.196 0.000 1.191 56 A CA 2.135 54.021 52.037 -0.252 0.000 0.613 56 A CB -1.223 17.686 19.000 -0.152 0.000 0.829 56 A HN 1.102 nan 8.150 nan 0.000 0.442 57 A N 0.552 123.368 122.820 -0.007 0.000 1.892 57 A HA -0.209 4.111 4.320 0.000 0.000 0.218 57 A C 2.546 180.169 177.584 0.064 0.000 1.188 57 A CA 2.924 55.023 52.037 0.103 0.000 0.631 57 A CB -1.220 17.854 19.000 0.123 0.000 0.822 57 A HN 1.146 nan 8.150 nan 0.000 0.447 58 S N -0.519 115.228 115.700 0.078 0.000 2.399 58 S HA -0.191 4.279 4.470 0.000 0.000 0.231 58 S C 1.988 176.594 174.600 0.010 0.000 1.022 58 S CA 1.345 59.604 58.200 0.099 0.000 0.983 58 S CB -0.456 62.865 63.200 0.202 0.000 0.803 58 S HN 0.607 nan 8.310 nan 0.000 0.480 59 R N -0.129 120.306 120.500 -0.108 0.000 2.148 59 R HA 0.027 4.367 4.340 0.000 0.000 0.223 59 R C 2.296 178.487 176.300 -0.182 0.000 1.088 59 R CA 1.314 57.309 56.100 -0.176 0.000 0.985 59 R CB -0.278 29.853 30.300 -0.283 0.000 0.880 59 R HN 0.592 nan 8.270 nan 0.000 0.451 60 H N 0.217 119.265 119.070 -0.036 0.000 2.372 60 H HA -0.049 4.507 4.556 0.000 0.000 0.301 60 H C 2.087 177.397 175.328 -0.031 0.000 1.065 60 H CA 0.755 56.766 56.048 -0.062 0.000 1.364 60 H CB -0.106 29.608 29.762 -0.080 0.000 1.406 60 H HN 0.155 nan 8.280 nan 0.000 0.521 61 L N 1.073 122.354 121.223 0.097 0.000 2.131 61 L HA -0.182 4.158 4.340 0.000 0.000 0.210 61 L C 2.508 179.432 176.870 0.091 0.000 1.092 61 L CA 1.260 56.143 54.840 0.071 0.000 0.759 61 L CB -0.168 41.919 42.059 0.048 0.000 0.903 61 L HN 0.173 nan 8.230 nan 0.000 0.435 62 K N 0.304 120.743 120.400 0.065 0.000 2.057 62 K HA -0.266 4.054 4.320 0.000 0.000 0.207 62 K C 2.227 178.880 176.600 0.089 0.000 1.049 62 K CA 1.615 57.940 56.287 0.063 0.000 0.931 62 K CB -0.015 32.503 32.500 0.030 0.000 0.714 62 K HN 0.167 nan 8.250 nan 0.000 0.440 63 K N 0.484 120.928 120.400 0.074 0.000 2.062 63 K HA -0.033 4.287 4.320 0.000 0.000 0.205 63 K C 0.655 177.359 176.600 0.174 0.000 1.051 63 K CA 0.630 56.965 56.287 0.079 0.000 0.941 63 K CB 0.036 32.536 32.500 0.000 0.000 0.719 63 K HN -0.027 nan 8.250 nan 0.000 0.440 67 S N 0.908 116.768 115.700 0.268 0.000 2.503 67 S HA 0.483 4.953 4.470 0.000 0.000 0.217 67 S C -0.031 174.554 174.600 -0.025 0.000 0.999 67 S CA 0.021 58.288 58.200 0.113 0.000 0.914 67 S CB -0.156 63.119 63.200 0.125 0.000 0.782 67 S HN 0.558 nan 8.310 nan 0.000 0.520 68 F N 2.049 122.094 119.950 0.159 0.000 2.408 68 F HA 0.471 4.998 4.527 0.000 0.000 0.325 68 F C 0.679 176.519 175.800 0.067 0.000 1.082 68 F CA -1.112 56.949 58.000 0.102 0.000 1.032 68 F CB 0.658 39.694 39.000 0.060 0.000 1.259 68 F HN -0.334 nan 8.300 nan 0.000 0.503 69 K N 0.474 121.023 120.400 0.248 0.000 2.098 69 K HA 0.636 4.956 4.320 0.000 0.000 0.261 69 K C -1.263 175.396 176.600 0.099 0.000 0.987 69 K CA -0.751 55.617 56.287 0.136 0.000 0.916 69 K CB 1.694 34.255 32.500 0.102 0.000 1.039 69 K HN 0.288 nan 8.250 nan 0.000 0.455 70 V N 4.241 124.162 119.914 0.012 0.000 2.409 70 V HA 0.276 4.396 4.120 0.000 0.000 0.291 70 V C -0.024 175.999 176.094 -0.118 0.000 1.020 70 V CA -0.855 61.376 62.300 -0.115 0.000 0.848 70 V CB 1.053 32.701 31.823 -0.292 0.000 0.990 70 V HN 0.585 nan 8.190 nan 0.000 0.430 71 L N 2.921 124.093 121.223 -0.086 0.000 2.468 71 L HA 0.458 4.798 4.340 0.000 0.000 0.254 71 L C 0.769 177.634 176.870 -0.008 0.000 1.171 71 L CA -0.595 54.230 54.840 -0.024 0.000 0.809 71 L CB 0.499 42.562 42.059 0.006 0.000 1.155 71 L HN 0.575 nan 8.230 nan 0.000 0.473 72 E N 0.302 120.538 120.200 0.059 0.000 2.404 72 E HA 0.031 4.382 4.350 0.000 0.000 0.261 72 E C -0.985 175.693 176.600 0.130 0.000 1.074 72 E CA -0.548 55.925 56.400 0.121 0.000 0.917 72 E CB 0.529 30.289 29.700 0.099 0.000 0.965 72 E HN 0.384 nan 8.360 nan 0.000 0.433 73 D N 2.896 123.400 120.400 0.172 0.000 2.424 73 D HA 0.101 4.741 4.640 0.000 0.000 0.244 73 D C -2.032 174.329 176.300 0.102 0.000 1.134 73 D CA -0.960 53.123 54.000 0.139 0.000 0.881 73 D CB 0.330 41.210 40.800 0.133 0.000 1.191 73 D HN 0.146 nan 8.370 nan 0.000 0.445 74 P HA 0.222 nan 4.420 nan 0.000 0.272 74 P C -2.559 174.751 177.300 0.017 0.000 1.240 74 P CA -1.045 62.103 63.100 0.080 0.000 0.791 74 P CB -0.230 31.497 31.700 0.045 0.000 0.978 75 P HA 0.174 nan 4.420 nan 0.000 0.282 75 P C 0.868 178.125 177.300 -0.071 0.000 1.274 75 P CA -0.227 62.844 63.100 -0.048 0.000 0.770 75 P CB 0.426 32.091 31.700 -0.060 0.000 0.867 76 L N 2.565 123.814 121.223 0.044 0.000 2.151 76 L HA -0.308 4.032 4.340 0.000 0.000 0.215 76 L C 1.731 178.652 176.870 0.086 0.000 1.084 76 L CA 1.921 56.865 54.840 0.175 0.000 0.764 76 L CB -0.305 41.813 42.059 0.099 0.000 0.891 76 L HN 0.341 nan 8.230 nan 0.000 0.435 77 D N -0.137 120.255 120.400 -0.014 0.000 2.137 77 D HA -0.256 4.384 4.640 0.000 0.000 0.189 77 D C 2.044 178.277 176.300 -0.110 0.000 0.998 77 D CA 1.986 55.958 54.000 -0.046 0.000 0.839 77 D CB -0.042 40.727 40.800 -0.051 0.000 0.962 77 D HN 0.427 nan 8.370 nan 0.000 0.446 78 E N 0.102 120.149 120.200 -0.255 0.000 2.077 78 E HA -0.062 4.288 4.350 0.000 0.000 0.193 78 E C 1.399 177.703 176.600 -0.494 0.000 0.989 78 E CA 0.145 56.277 56.400 -0.447 0.000 0.800 78 E CB -0.485 28.631 29.700 -0.972 0.000 0.746 78 E HN 0.197 nan 8.360 nan 0.000 0.452 82 V N 1.936 121.831 119.914 -0.031 0.000 2.407 82 V HA -0.125 3.995 4.120 0.000 0.000 0.248 82 V C 2.488 178.572 176.094 -0.017 0.000 1.055 82 V CA 2.281 64.581 62.300 -0.000 0.000 1.049 82 V CB -0.406 31.437 31.823 0.034 0.000 0.662 82 V HN 0.533 nan 8.190 nan 0.000 0.455 83 A N -0.085 122.705 122.820 -0.049 0.000 1.858 83 A HA -0.168 4.152 4.320 0.000 0.000 0.216 83 A C 2.398 179.982 177.584 -0.000 0.000 1.190 83 A CA 2.246 54.266 52.037 -0.029 0.000 0.617 83 A CB -0.769 18.216 19.000 -0.025 0.000 0.827 83 A HN 0.318 nan 8.150 nan 0.000 0.443 84 V N 0.117 120.034 119.914 0.006 0.000 2.261 84 V HA -0.279 3.841 4.120 0.000 0.000 0.246 84 V C 2.468 178.566 176.094 0.007 0.000 1.047 84 V CA 2.355 64.660 62.300 0.009 0.000 1.015 84 V CB -0.982 30.846 31.823 0.009 0.000 0.642 84 V HN 0.629 nan 8.190 nan 0.000 0.446 85 E N 0.198 120.402 120.200 0.006 0.000 2.023 85 E HA -0.199 4.151 4.350 0.000 0.000 0.196 85 E C 2.133 178.739 176.600 0.009 0.000 1.003 85 E CA 1.235 57.639 56.400 0.008 0.000 0.809 85 E CB -0.195 29.511 29.700 0.011 0.000 0.755 85 E HN 0.515 nan 8.360 nan 0.000 0.449 86 R N 0.165 120.671 120.500 0.010 0.000 2.346 86 R HA 0.094 4.434 4.340 0.000 0.000 0.225 86 R C 0.610 176.916 176.300 0.011 0.000 0.987 86 R CA 0.360 56.467 56.100 0.011 0.000 1.106 86 R CB 0.085 30.394 30.300 0.015 0.000 1.090 86 R HN 0.203 nan 8.270 nan 0.000 0.502 87 G N 1.799 110.604 108.800 0.009 0.000 2.393 87 G HA2 -0.275 3.685 3.960 0.000 0.000 0.299 87 G HA3 -0.275 3.685 3.960 0.000 0.000 0.299 87 G C -0.157 174.751 174.900 0.013 0.000 0.990 87 G CA 0.319 45.425 45.100 0.010 0.000 1.118 87 G HN 0.231 nan 8.290 nan 0.000 0.513 88 L N -0.402 120.828 121.223 0.012 0.000 2.323 88 L HA 0.722 5.062 4.340 0.000 0.000 0.265 88 L C 1.259 178.138 176.870 0.015 0.000 1.012 88 L CA -0.785 54.065 54.840 0.017 0.000 0.820 88 L CB 1.798 43.868 42.059 0.018 0.000 1.334 88 L HN 0.352 nan 8.230 nan 0.000 0.427 89 T N -2.656 111.915 114.554 0.028 0.000 2.701 89 T HA 0.041 4.391 4.350 0.000 0.000 0.303 89 T C 0.801 175.505 174.700 0.007 0.000 1.030 89 T CA 0.087 62.197 62.100 0.016 0.000 1.010 89 T CB 0.468 69.360 68.868 0.039 0.000 1.007 89 T HN 0.465 nan 8.240 nan 0.000 0.532 90 F N 0.502 120.330 119.950 -0.203 0.000 2.206 90 F HA 0.027 4.554 4.527 0.000 0.000 0.298 90 F C 1.886 177.631 175.800 -0.091 0.000 1.090 90 F CA 1.008 58.890 58.000 -0.196 0.000 1.323 90 F CB -0.455 38.356 39.000 -0.315 0.000 1.028 90 F HN 0.604 nan 8.300 nan 0.000 0.492 91 Y N 0.602 121.020 120.300 0.196 0.000 2.145 91 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 91 Y C 2.432 178.400 175.900 0.114 0.000 1.145 91 Y CA 1.239 59.422 58.100 0.139 0.000 1.148 91 Y CB -1.341 37.230 38.460 0.185 0.000 0.981 91 Y HN 0.066 nan 8.280 nan 0.000 0.507 92 D N -0.422 120.138 120.400 0.268 0.000 2.117 92 D HA -0.106 4.534 4.640 0.000 0.000 0.198 92 D C 2.288 178.676 176.300 0.147 0.000 0.982 92 D CA 1.400 55.546 54.000 0.243 0.000 0.828 92 D CB -0.481 40.406 40.800 0.145 0.000 0.967 92 D HN 0.285 nan 8.370 nan 0.000 0.464 93 A N 0.479 123.301 122.820 0.003 0.000 2.070 93 A HA -0.137 4.183 4.320 0.000 0.000 0.220 93 A C 2.391 179.913 177.584 -0.104 0.000 1.159 93 A CA 1.504 53.499 52.037 -0.069 0.000 0.656 93 A CB -0.366 18.530 19.000 -0.174 0.000 0.800 93 A HN 0.125 nan 8.150 nan 0.000 0.453 94 S N -1.069 114.515 115.700 -0.194 0.000 2.348 94 S HA -0.179 4.291 4.470 0.000 0.000 0.221 94 S C 1.786 176.326 174.600 -0.100 0.000 1.033 94 S CA 1.702 59.763 58.200 -0.232 0.000 1.010 94 S CB -0.640 62.383 63.200 -0.297 0.000 0.891 94 S HN 0.714 nan 8.310 nan 0.000 0.442 95 Y N 1.765 122.079 120.300 0.023 0.000 2.181 95 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 95 Y C 2.699 178.611 175.900 0.021 0.000 1.146 95 Y CA 0.794 58.910 58.100 0.027 0.000 1.164 95 Y CB -0.666 37.807 38.460 0.020 0.000 0.982 95 Y HN 0.273 nan 8.280 nan 0.000 0.515 96 A N -0.410 122.516 122.820 0.177 0.000 1.858 96 A HA -0.273 4.047 4.320 0.000 0.000 0.216 96 A C 2.046 179.673 177.584 0.071 0.000 1.190 96 A CA 1.856 53.954 52.037 0.102 0.000 0.617 96 A CB -1.392 17.655 19.000 0.079 0.000 0.827 96 A HN 0.591 nan 8.150 nan 0.000 0.443 97 Y N 0.649 120.930 120.300 -0.032 0.000 2.114 97 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 97 Y C 2.406 178.289 175.900 -0.029 0.000 1.143 97 Y CA 2.135 60.208 58.100 -0.046 0.000 1.135 97 Y CB -0.449 37.958 38.460 -0.088 0.000 0.980 97 Y HN 0.058 nan 8.280 nan 0.000 0.499 98 V N 0.671 120.596 119.914 0.018 0.000 2.332 98 V HA -0.353 3.767 4.120 0.000 0.000 0.248 98 V C 2.681 178.717 176.094 -0.098 0.000 1.055 98 V CA 1.825 64.092 62.300 -0.055 0.000 1.038 98 V CB -1.714 30.128 31.823 0.031 0.000 0.651 98 V HN 0.593 nan 8.190 nan 0.000 0.450 99 A N -0.376 122.427 122.820 -0.029 0.000 1.851 99 A HA -0.278 4.042 4.320 0.000 0.000 0.216 99 A C 2.204 179.738 177.584 -0.083 0.000 1.195 99 A CA 2.161 54.185 52.037 -0.021 0.000 0.622 99 A CB -0.568 18.451 19.000 0.031 0.000 0.831 99 A HN 0.608 nan 8.150 nan 0.000 0.444 100 E N -0.104 120.027 120.200 -0.115 0.000 2.017 100 E HA -0.166 4.184 4.350 0.000 0.000 0.193 100 E C 2.422 178.897 176.600 -0.208 0.000 0.997 100 E CA 1.662 57.978 56.400 -0.140 0.000 0.804 100 E CB -0.233 29.392 29.700 -0.125 0.000 0.757 100 E HN 0.770 nan 8.360 nan 0.000 0.448 101 S N 0.068 115.538 115.700 -0.383 0.000 2.440 101 S HA -0.096 4.374 4.470 0.000 0.000 0.238 101 S C 1.900 176.371 174.600 -0.216 0.000 1.010 101 S CA 1.326 59.294 58.200 -0.386 0.000 0.972 101 S CB -0.012 62.735 63.200 -0.755 0.000 0.774 101 S HN -0.028 nan 8.310 nan 0.000 0.501 102 S N 0.271 115.867 115.700 -0.172 0.000 2.556 102 S HA 0.461 4.931 4.470 0.000 0.000 0.216 102 S C 1.184 175.736 174.600 -0.081 0.000 0.970 102 S CA 0.249 58.390 58.200 -0.098 0.000 0.912 102 S CB 0.075 63.235 63.200 -0.067 0.000 0.790 102 S HN 1.108 nan 8.310 nan 0.000 0.504 103 G N 1.797 110.542 108.800 -0.091 0.000 2.246 103 G HA2 -0.235 3.725 3.960 0.000 0.000 0.273 103 G HA3 -0.235 3.725 3.960 0.000 0.000 0.273 103 G C -0.185 174.664 174.900 -0.085 0.000 1.055 103 G CA 0.192 45.244 45.100 -0.079 0.000 0.851 103 G HN 0.438 nan 8.290 nan 0.000 0.500 104 L N -1.249 119.925 121.223 -0.081 0.000 2.304 104 L HA 0.727 5.067 4.340 0.000 0.000 0.268 104 L C 0.575 177.401 176.870 -0.074 0.000 1.010 104 L CA -1.496 53.288 54.840 -0.093 0.000 0.813 104 L CB 1.991 44.019 42.059 -0.051 0.000 1.315 104 L HN -0.082 nan 8.230 nan 0.000 0.445 105 V N 2.462 122.317 119.914 -0.098 0.000 2.364 105 V HA 0.219 4.339 4.120 0.000 0.000 0.272 105 V C 0.145 176.314 176.094 0.126 0.000 1.036 105 V CA -0.382 61.924 62.300 0.010 0.000 0.880 105 V CB 1.377 33.217 31.823 0.028 0.000 0.991 105 V HN 0.437 nan 8.190 nan 0.000 0.460 106 L N 6.597 127.870 121.223 0.083 0.000 2.418 106 L HA 0.338 4.678 4.340 0.000 0.000 0.274 106 L C -0.476 176.432 176.870 0.063 0.000 1.135 106 L CA -0.010 54.876 54.840 0.077 0.000 0.870 106 L CB 1.217 43.307 42.059 0.052 0.000 1.154 106 L HN 0.416 nan 8.230 nan 0.000 0.462 107 V N 4.751 124.688 119.914 0.037 0.000 2.311 107 V HA 0.385 4.505 4.120 0.000 0.000 0.275 107 V C 0.230 176.270 176.094 -0.089 0.000 1.022 107 V CA -0.269 62.016 62.300 -0.025 0.000 0.830 107 V CB 1.179 32.960 31.823 -0.071 0.000 1.012 107 V HN 0.855 nan 8.190 nan 0.000 0.452 108 T N 3.147 117.651 114.554 -0.084 0.000 2.883 108 T HA 0.441 4.791 4.350 0.000 0.000 0.296 108 T C 0.058 174.711 174.700 -0.078 0.000 1.117 108 T CA -0.279 61.750 62.100 -0.118 0.000 1.006 108 T CB 2.356 71.148 68.868 -0.128 0.000 1.191 108 T HN 0.470 nan 8.240 nan 0.000 0.508 109 Q N 0.741 120.494 119.800 -0.078 0.000 2.281 109 Q HA 0.296 4.636 4.340 0.000 0.000 0.215 109 Q C 0.002 175.978 176.000 -0.041 0.000 0.867 109 Q CA 0.032 55.807 55.803 -0.047 0.000 0.940 109 Q CB 0.396 29.112 28.738 -0.037 0.000 1.111 109 Q HN 0.645 nan 8.270 nan 0.000 0.513 110 D N -0.054 120.315 120.400 -0.053 0.000 2.382 110 D HA -0.017 4.623 4.640 0.000 0.000 0.259 110 D C 0.546 176.833 176.300 -0.022 0.000 1.224 110 D CA 0.054 54.032 54.000 -0.036 0.000 0.894 110 D CB 0.878 41.654 40.800 -0.040 0.000 1.127 110 D HN -0.063 nan 8.370 nan 0.000 0.487 111 R N 2.813 123.305 120.500 -0.013 0.000 2.096 111 R HA -0.129 4.211 4.340 0.000 0.000 0.235 111 R C 1.695 177.994 176.300 -0.003 0.000 1.127 111 R CA 1.001 57.097 56.100 -0.007 0.000 0.968 111 R CB -0.270 30.028 30.300 -0.003 0.000 0.861 111 R HN 0.487 nan 8.270 nan 0.000 0.440 112 E N 0.294 120.494 120.200 0.000 0.000 2.051 112 E HA -0.102 4.248 4.350 0.000 0.000 0.192 112 E C 1.793 178.397 176.600 0.007 0.000 0.991 112 E CA 1.155 57.559 56.400 0.006 0.000 0.799 112 E CB -0.289 29.417 29.700 0.010 0.000 0.748 112 E HN 0.240 nan 8.360 nan 0.000 0.449 113 L N -0.122 121.103 121.223 0.004 0.000 2.046 113 L HA -0.175 4.165 4.340 0.000 0.000 0.208 113 L C 2.442 179.314 176.870 0.004 0.000 1.077 113 L CA 0.930 55.775 54.840 0.008 0.000 0.747 113 L CB -0.288 41.767 42.059 -0.005 0.000 0.896 113 L HN 0.268 nan 8.230 nan 0.000 0.432 114 L N -0.568 120.652 121.223 -0.004 0.000 2.013 114 L HA -0.263 4.077 4.340 0.000 0.000 0.212 114 L C 2.719 179.591 176.870 0.003 0.000 1.073 114 L CA 1.536 56.375 54.840 -0.002 0.000 0.753 114 L CB -0.588 41.468 42.059 -0.005 0.000 0.890 114 L HN 0.276 nan 8.230 nan 0.000 0.432 115 A N -0.670 122.153 122.820 0.004 0.000 2.014 115 A HA -0.135 4.185 4.320 0.000 0.000 0.218 115 A C 1.921 179.510 177.584 0.007 0.000 1.163 115 A CA 1.249 53.289 52.037 0.005 0.000 0.652 115 A CB -0.161 18.842 19.000 0.005 0.000 0.808 115 A HN 0.370 nan 8.150 nan 0.000 0.449 116 K N -0.079 120.327 120.400 0.010 0.000 2.440 116 K HA 0.160 4.480 4.320 0.000 0.000 0.206 116 K C -0.887 175.722 176.600 0.016 0.000 1.025 116 K CA 0.090 56.385 56.287 0.013 0.000 1.135 116 K CB 0.681 33.190 32.500 0.016 0.000 0.856 116 K HN 0.228 nan 8.250 nan 0.000 0.502 117 T N 1.268 115.830 114.554 0.014 0.000 2.890 117 T HA 0.209 4.559 4.350 0.000 0.000 0.295 117 T C -0.542 174.162 174.700 0.007 0.000 0.993 117 T CA -0.748 61.361 62.100 0.014 0.000 0.979 117 T CB 1.570 70.451 68.868 0.023 0.000 0.967 117 T HN -0.034 nan 8.240 nan 0.000 0.441 118 K N 1.893 122.293 120.400 -0.000 0.000 2.437 118 K HA 0.274 4.594 4.320 0.000 0.000 0.277 118 K C 1.323 177.920 176.600 -0.004 0.000 1.073 118 K CA 1.095 57.379 56.287 -0.005 0.000 1.105 118 K CB 0.034 32.527 32.500 -0.012 0.000 0.881 118 K HN 1.012 nan 8.250 nan 0.000 0.475 119 G N 1.822 110.622 108.800 0.000 0.000 2.143 119 G HA2 -0.310 3.650 3.960 0.000 0.000 0.249 119 G HA3 -0.310 3.650 3.960 0.000 0.000 0.249 119 G C 0.185 175.097 174.900 0.019 0.000 0.981 119 G CA 0.104 45.207 45.100 0.005 0.000 0.665 119 G HN 0.822 nan 8.290 nan 0.000 0.528 120 A N -0.023 122.808 122.820 0.019 0.000 2.407 120 A HA 0.763 5.083 4.320 0.000 0.000 0.248 120 A C 0.659 178.257 177.584 0.024 0.000 1.082 120 A CA 0.456 52.508 52.037 0.026 0.000 0.785 120 A CB 0.271 19.280 19.000 0.015 0.000 1.020 120 A HN 1.719 nan 8.150 nan 0.000 0.489 121 I N -1.404 119.182 120.570 0.028 0.000 3.145 121 I HA 0.715 4.885 4.170 0.000 0.000 0.313 121 I C -0.837 175.273 176.117 -0.012 0.000 1.122 121 I CA -1.221 60.087 61.300 0.013 0.000 0.987 121 I CB 2.258 40.276 38.000 0.029 0.000 1.236 121 I HN 0.643 nan 8.210 nan 0.000 0.453 122 D N 1.887 122.274 120.400 -0.022 0.000 2.511 122 D HA 0.275 4.915 4.640 0.000 0.000 0.276 122 D C 0.875 177.143 176.300 -0.052 0.000 1.220 122 D CA -0.684 53.295 54.000 -0.034 0.000 1.077 122 D CB 0.913 41.701 40.800 -0.021 0.000 1.126 122 D HN 0.280 nan 8.370 nan 0.000 0.583 123 V N -0.420 119.468 119.914 -0.045 0.000 2.453 123 V HA -0.181 3.939 4.120 0.000 0.000 0.247 123 V C 2.422 178.486 176.094 -0.050 0.000 1.048 123 V CA 2.110 64.379 62.300 -0.052 0.000 1.049 123 V CB -0.906 30.915 31.823 -0.003 0.000 0.672 123 V HN 0.688 nan 8.190 nan 0.000 0.457 124 E N 0.164 120.347 120.200 -0.028 0.000 2.058 124 E HA -0.256 4.094 4.350 0.000 0.000 0.194 124 E C 2.171 178.738 176.600 -0.055 0.000 0.997 124 E CA 2.164 58.543 56.400 -0.035 0.000 0.801 124 E CB -0.183 29.506 29.700 -0.018 0.000 0.746 124 E HN 0.616 nan 8.360 nan 0.000 0.450 125 T N 1.776 116.300 114.554 -0.050 0.000 2.622 125 T HA -0.202 4.148 4.350 0.000 0.000 0.266 125 T C 1.867 176.514 174.700 -0.089 0.000 1.047 125 T CA 1.406 63.475 62.100 -0.051 0.000 1.159 125 T CB -0.525 68.325 68.868 -0.029 0.000 0.863 125 T HN 0.200 nan 8.240 nan 0.000 0.422 126 L N 0.947 122.086 121.223 -0.140 0.000 2.089 126 L HA -0.107 4.234 4.340 0.000 0.000 0.213 126 L C 2.144 178.877 176.870 -0.228 0.000 1.079 126 L CA 1.641 56.318 54.840 -0.272 0.000 0.758 126 L CB -0.684 41.142 42.059 -0.388 0.000 0.891 126 L HN 0.282 nan 8.230 nan 0.000 0.433 127 L N -1.156 119.975 121.223 -0.152 0.000 2.056 127 L HA -0.155 4.185 4.340 0.000 0.000 0.207 127 L C 2.589 179.398 176.870 -0.102 0.000 1.078 127 L CA 1.376 56.146 54.840 -0.117 0.000 0.749 127 L CB -0.787 41.203 42.059 -0.116 0.000 0.901 127 L HN 0.435 nan 8.230 nan 0.000 0.433 128 V N -2.570 117.292 119.914 -0.086 0.000 2.626 128 V HA -0.175 3.945 4.120 0.000 0.000 0.252 128 V C 2.430 178.488 176.094 -0.060 0.000 1.067 128 V CA 1.170 63.433 62.300 -0.062 0.000 1.081 128 V CB -0.629 31.168 31.823 -0.044 0.000 0.686 128 V HN 0.360 nan 8.190 nan 0.000 0.468 129 R N 0.033 120.488 120.500 -0.076 0.000 2.062 129 R HA 0.167 4.507 4.340 0.000 0.000 0.229 129 R C 2.418 178.653 176.300 -0.109 0.000 1.128 129 R CA 1.703 57.769 56.100 -0.058 0.000 0.960 129 R CB -0.484 29.804 30.300 -0.021 0.000 0.855 129 R HN 0.455 nan 8.270 nan 0.000 0.432 130 L N 0.384 121.484 121.223 -0.204 0.000 2.127 130 L HA -0.173 4.167 4.340 0.000 0.000 0.211 130 L C 2.598 179.325 176.870 -0.238 0.000 1.089 130 L CA 1.127 55.722 54.840 -0.408 0.000 0.757 130 L CB -0.538 41.248 42.059 -0.454 0.000 0.899 130 L HN 0.271 nan 8.230 nan 0.000 0.434 131 A N -0.020 122.743 122.820 -0.095 0.000 1.897 131 A HA -0.075 4.245 4.320 0.000 0.000 0.215 131 A C 2.520 180.103 177.584 -0.002 0.000 1.181 131 A CA 1.411 53.437 52.037 -0.017 0.000 0.620 131 A CB -0.559 18.428 19.000 -0.021 0.000 0.821 131 A HN 0.370 nan 8.150 nan 0.000 0.443 132 A N -0.751 122.058 122.820 -0.019 0.000 2.015 132 A HA -0.027 4.293 4.320 0.000 0.000 0.219 132 A C 1.527 179.120 177.584 0.016 0.000 1.163 132 A CA 0.768 52.805 52.037 -0.001 0.000 0.646 132 A CB -0.275 18.723 19.000 -0.005 0.000 0.806 132 A HN 0.693 nan 8.150 nan 0.000 0.448 133 Q N 0.000 119.804 119.800 0.007 0.000 2.315 133 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 133 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 133 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481