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 1v8p_1_J DATA FIRST_RESID 2 DATA SEQUENCE AVEYLVDASA LYALAAHYDK WIKHREKLAI LHLTIYEAGN ALWKEARLGR DATA SEQUENCE VDWAAASRHL KKVLSSFKVL EDPPLDEVLR 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 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.023 19.000 0.038 0.000 0.831 3 V N 1.748 121.690 119.914 0.046 0.000 2.655 3 V HA 0.191 4.311 4.120 -0.000 0.000 0.300 3 V C 1.042 177.156 176.094 0.033 0.000 1.044 3 V CA 1.128 63.467 62.300 0.066 0.000 1.095 3 V CB 0.962 32.823 31.823 0.063 0.000 0.952 3 V HN 0.572 nan 8.190 nan 0.000 0.485 4 E N 2.035 122.272 120.200 0.060 0.000 2.474 4 E HA 0.199 4.549 4.350 -0.000 0.000 0.215 4 E C -0.975 175.426 176.600 -0.331 0.000 0.867 4 E CA 0.160 56.469 56.400 -0.150 0.000 1.135 4 E CB 0.905 30.485 29.700 -0.201 0.000 1.147 4 E HN 0.735 nan 8.360 nan 0.000 0.534 5 Y N 0.282 120.593 120.300 0.019 0.000 2.462 5 Y HA 0.443 4.993 4.550 -0.000 0.000 0.346 5 Y C -0.679 175.247 175.900 0.042 0.000 0.976 5 Y CA -1.332 56.780 58.100 0.020 0.000 1.044 5 Y CB 1.439 39.906 38.460 0.012 0.000 1.230 5 Y HN -0.125 nan 8.280 nan 0.000 0.455 6 L N 3.345 124.678 121.223 0.185 0.000 2.287 6 L HA 0.757 5.097 4.340 -0.000 0.000 0.287 6 L C -1.289 175.660 176.870 0.132 0.000 1.022 6 L CA -0.713 54.214 54.840 0.145 0.000 0.814 6 L CB 1.124 43.254 42.059 0.118 0.000 1.217 6 L HN 0.454 nan 8.230 nan 0.000 0.420 7 V N 5.149 125.112 119.914 0.082 0.000 2.394 7 V HA 0.403 4.523 4.120 -0.000 0.000 0.282 7 V C -0.130 175.927 176.094 -0.060 0.000 1.031 7 V CA -0.718 61.557 62.300 -0.040 0.000 0.881 7 V CB 1.319 33.032 31.823 -0.183 0.000 0.982 7 V HN 0.893 nan 8.190 nan 0.000 0.451 8 D N 4.578 124.854 120.400 -0.207 0.000 2.466 8 D HA 0.429 5.069 4.640 -0.000 0.000 0.262 8 D C 1.180 177.274 176.300 -0.344 0.000 1.177 8 D CA 0.010 53.677 54.000 -0.554 0.000 1.035 8 D CB 1.690 41.855 40.800 -1.059 0.000 1.105 8 D HN 0.421 nan 8.370 nan 0.000 0.551 9 A N 0.360 122.975 122.820 -0.342 0.000 1.883 9 A HA -0.182 4.137 4.320 -0.000 0.000 0.217 9 A C 2.184 179.695 177.584 -0.122 0.000 1.186 9 A CA 2.966 54.910 52.037 -0.156 0.000 0.624 9 A CB -1.292 17.638 19.000 -0.117 0.000 0.822 9 A HN 0.697 nan 8.150 nan 0.000 0.444 10 S N -0.010 115.591 115.700 -0.165 0.000 2.402 10 S HA 0.098 4.568 4.470 -0.000 0.000 0.229 10 S C 2.030 176.608 174.600 -0.037 0.000 1.021 10 S CA 1.229 59.369 58.200 -0.100 0.000 0.974 10 S CB -0.569 62.563 63.200 -0.113 0.000 0.800 10 S HN 0.876 nan 8.310 nan 0.000 0.484 11 A N 2.217 124.982 122.820 -0.092 0.000 1.929 11 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 11 A C 2.200 179.739 177.584 -0.075 0.000 1.176 11 A CA 1.093 53.083 52.037 -0.079 0.000 0.628 11 A CB -0.731 18.197 19.000 -0.120 0.000 0.816 11 A HN 0.466 nan 8.150 nan 0.000 0.444 12 L N -1.333 119.818 121.223 -0.120 0.000 1.970 12 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 12 L C 2.279 179.166 176.870 0.028 0.000 1.071 12 L CA 2.457 57.204 54.840 -0.155 0.000 0.751 12 L CB -1.500 40.431 42.059 -0.212 0.000 0.889 12 L HN 0.484 nan 8.230 nan 0.000 0.432 13 Y N 0.716 120.977 120.300 -0.065 0.000 2.069 13 Y HA -0.342 4.208 4.550 -0.000 0.000 0.278 13 Y C 2.699 178.624 175.900 0.042 0.000 1.175 13 Y CA 2.628 60.724 58.100 -0.007 0.000 1.134 13 Y CB -0.700 37.752 38.460 -0.012 0.000 0.965 13 Y HN 0.383 nan 8.280 nan 0.000 0.498 14 A N -0.554 122.391 122.820 0.208 0.000 1.933 14 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 14 A C 2.260 179.993 177.584 0.247 0.000 1.175 14 A CA 1.727 53.878 52.037 0.189 0.000 0.628 14 A CB -1.077 18.015 19.000 0.154 0.000 0.814 14 A HN 0.522 nan 8.150 nan 0.000 0.444 15 L N -0.822 120.520 121.223 0.199 0.000 2.275 15 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 15 L C 2.903 180.113 176.870 0.567 0.000 1.119 15 L CA 0.591 55.623 54.840 0.320 0.000 0.790 15 L CB -0.400 41.587 42.059 -0.120 0.000 0.919 15 L HN 0.447 nan 8.230 nan 0.000 0.443 16 A N 0.176 123.190 122.820 0.323 0.000 2.076 16 A HA -0.087 4.232 4.320 -0.000 0.000 0.220 16 A C 1.914 179.676 177.584 0.296 0.000 1.160 16 A CA 1.592 53.787 52.037 0.262 0.000 0.653 16 A CB -0.409 18.566 19.000 -0.041 0.000 0.801 16 A HN 0.365 nan 8.150 nan 0.000 0.455 17 A N -1.496 121.408 122.820 0.139 0.000 2.842 17 A HA 0.466 4.786 4.320 -0.000 0.000 0.298 17 A C 0.425 177.760 177.584 -0.414 0.000 1.293 17 A CA -0.234 51.741 52.037 -0.103 0.000 0.959 17 A CB -0.190 18.675 19.000 -0.225 0.000 1.119 17 A HN 0.511 nan 8.150 nan 0.000 0.564 18 H N -3.069 116.196 119.070 0.323 0.000 3.427 18 H HA -0.022 4.534 4.556 -0.000 0.000 0.262 18 H C 0.724 176.128 175.328 0.128 0.000 1.148 18 H CA -0.278 55.929 56.048 0.264 0.000 1.048 18 H CB -0.691 29.272 29.762 0.335 0.000 2.325 18 H HN 0.494 nan 8.280 nan 0.000 0.768 19 Y N 3.019 123.309 120.300 -0.018 0.000 2.136 19 Y HA -0.394 4.155 4.550 -0.000 0.000 0.271 19 Y C 1.780 177.186 175.900 -0.823 0.000 1.252 19 Y CA 2.568 60.297 58.100 -0.618 0.000 1.117 19 Y CB 0.019 38.324 38.460 -0.259 0.000 0.932 19 Y HN 0.225 nan 8.280 nan 0.000 0.512 20 D N -0.220 119.995 120.400 -0.309 0.000 2.084 20 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 20 D C 1.978 178.114 176.300 -0.273 0.000 0.990 20 D CA 1.851 55.679 54.000 -0.286 0.000 0.826 20 D CB -0.347 40.407 40.800 -0.076 0.000 0.971 20 D HN 0.450 nan 8.370 nan 0.000 0.453 21 K N 0.372 120.714 120.400 -0.096 0.000 2.286 21 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 21 K C 2.036 178.730 176.600 0.156 0.000 1.045 21 K CA 1.305 57.626 56.287 0.056 0.000 0.935 21 K CB -0.056 32.542 32.500 0.164 0.000 0.737 21 K HN 0.507 nan 8.250 nan 0.000 0.460 22 W N -1.532 119.756 121.300 -0.019 0.000 3.097 22 W HA 0.210 4.870 4.660 -0.000 0.000 0.245 22 W C 1.231 177.636 176.519 -0.190 0.000 1.120 22 W CA -0.498 56.851 57.345 0.007 0.000 1.468 22 W CB -0.805 28.648 29.460 -0.012 0.000 0.851 22 W HN -0.168 nan 8.180 nan 0.000 0.692 23 I N 3.112 123.250 120.570 -0.720 0.000 2.442 23 I HA -0.350 3.820 4.170 -0.000 0.000 0.261 23 I C 2.403 178.285 176.117 -0.392 0.000 1.132 23 I CA 1.895 62.739 61.300 -0.759 0.000 1.412 23 I CB -0.315 36.938 38.000 -1.246 0.000 1.091 23 I HN 0.048 nan 8.210 nan 0.000 0.448 24 K N -0.941 119.215 120.400 -0.405 0.000 2.243 24 K HA -0.083 4.236 4.320 -0.000 0.000 0.201 24 K C 1.471 177.850 176.600 -0.369 0.000 1.051 24 K CA 0.839 56.874 56.287 -0.419 0.000 0.970 24 K CB -0.082 32.099 32.500 -0.533 0.000 0.755 24 K HN 0.517 nan 8.250 nan 0.000 0.465 25 H N 0.270 119.326 119.070 -0.023 0.000 2.551 25 H HA 0.043 4.599 4.556 -0.000 0.000 0.271 25 H C 1.535 176.863 175.328 -0.000 0.000 0.984 25 H CA 0.502 56.551 56.048 0.002 0.000 1.164 25 H CB 0.343 30.110 29.762 0.009 0.000 1.437 25 H HN 0.266 nan 8.280 nan 0.000 0.550 26 R N 2.064 122.592 120.500 0.048 0.000 2.140 26 R HA -0.207 4.133 4.340 -0.000 0.000 0.250 26 R C 1.623 177.910 176.300 -0.021 0.000 1.150 26 R CA 1.984 58.069 56.100 -0.024 0.000 0.966 26 R CB -0.591 29.663 30.300 -0.077 0.000 0.869 26 R HN 0.283 nan 8.270 nan 0.000 0.445 27 E N 1.463 121.671 120.200 0.014 0.000 2.463 27 E HA -0.178 4.171 4.350 -0.000 0.000 0.201 27 E C 0.790 177.432 176.600 0.070 0.000 1.045 27 E CA 1.194 57.615 56.400 0.034 0.000 0.872 27 E CB -0.142 29.576 29.700 0.031 0.000 0.797 27 E HN 0.608 nan 8.360 nan 0.000 0.538 28 K N 0.071 120.532 120.400 0.102 0.000 2.358 28 K HA 0.194 4.514 4.320 -0.000 0.000 0.197 28 K C -0.414 176.311 176.600 0.209 0.000 1.025 28 K CA -0.263 56.122 56.287 0.164 0.000 1.104 28 K CB 0.487 33.120 32.500 0.221 0.000 0.855 28 K HN -0.042 nan 8.250 nan 0.000 0.531 29 L N 0.495 121.795 121.223 0.128 0.000 2.346 29 L HA 0.563 4.903 4.340 -0.000 0.000 0.276 29 L C -0.595 176.439 176.870 0.274 0.000 1.006 29 L CA -0.738 54.207 54.840 0.175 0.000 0.817 29 L CB 1.669 43.730 42.059 0.003 0.000 1.272 29 L HN -0.060 nan 8.230 nan 0.000 0.421 30 A N 3.700 126.717 122.820 0.328 0.000 2.572 30 A HA 0.926 5.246 4.320 -0.000 0.000 0.295 30 A C -0.901 176.778 177.584 0.159 0.000 1.072 30 A CA -0.487 51.707 52.037 0.261 0.000 0.691 30 A CB 1.617 20.702 19.000 0.142 0.000 1.291 30 A HN 0.697 nan 8.150 nan 0.000 0.404 31 I N -1.445 119.166 120.570 0.069 0.000 3.294 31 I HA 0.797 4.967 4.170 -0.000 0.000 0.311 31 I C -1.053 175.042 176.117 -0.037 0.000 1.111 31 I CA -1.268 60.024 61.300 -0.013 0.000 0.976 31 I CB 1.586 39.503 38.000 -0.137 0.000 1.260 31 I HN 0.540 nan 8.210 nan 0.000 0.474 32 L N 0.940 122.142 121.223 -0.035 0.000 2.358 32 L HA 0.432 4.772 4.340 -0.000 0.000 0.268 32 L C 1.267 178.103 176.870 -0.057 0.000 1.032 32 L CA -0.895 53.884 54.840 -0.101 0.000 0.805 32 L CB 0.963 42.895 42.059 -0.212 0.000 1.253 32 L HN 0.608 nan 8.230 nan 0.000 0.452 33 H N 0.635 119.749 119.070 0.073 0.000 2.456 33 H HA -0.099 4.457 4.556 -0.000 0.000 0.296 33 H C 1.879 177.356 175.328 0.249 0.000 1.079 33 H CA 1.269 57.405 56.048 0.147 0.000 1.322 33 H CB 0.444 30.308 29.762 0.170 0.000 1.388 33 H HN 0.471 nan 8.280 nan 0.000 0.538 34 L N 0.747 122.146 121.223 0.294 0.000 2.083 34 L HA -0.163 4.176 4.340 -0.000 0.000 0.209 34 L C 1.940 178.983 176.870 0.289 0.000 1.083 34 L CA 1.354 56.383 54.840 0.315 0.000 0.752 34 L CB -0.444 41.727 42.059 0.186 0.000 0.899 34 L HN 0.236 nan 8.230 nan 0.000 0.433 35 T N 0.418 115.100 114.554 0.213 0.000 2.778 35 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 35 T C 1.873 176.609 174.700 0.060 0.000 1.050 35 T CA 1.674 63.873 62.100 0.164 0.000 1.137 35 T CB -0.260 68.665 68.868 0.094 0.000 0.860 35 T HN 0.324 nan 8.240 nan 0.000 0.468 36 I N -0.292 120.281 120.570 0.005 0.000 2.163 36 I HA -0.163 4.007 4.170 -0.000 0.000 0.240 36 I C 2.204 178.200 176.117 -0.201 0.000 1.081 36 I CA 1.611 62.819 61.300 -0.153 0.000 1.353 36 I CB -0.445 37.363 38.000 -0.320 0.000 1.054 36 I HN 0.254 nan 8.210 nan 0.000 0.407 37 Y N 1.214 121.543 120.300 0.048 0.000 2.145 37 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 37 Y C 2.604 178.504 175.900 -0.001 0.000 1.145 37 Y CA 1.210 59.320 58.100 0.018 0.000 1.148 37 Y CB -0.636 37.827 38.460 0.005 0.000 0.981 37 Y HN 0.156 nan 8.280 nan 0.000 0.507 38 E N 0.196 120.475 120.200 0.132 0.000 2.085 38 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 38 E C 2.446 179.065 176.600 0.031 0.000 0.994 38 E CA 1.055 57.475 56.400 0.033 0.000 0.801 38 E CB -0.355 29.353 29.700 0.013 0.000 0.743 38 E HN 0.495 nan 8.360 nan 0.000 0.453 39 A N 1.320 124.177 122.820 0.061 0.000 1.877 39 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 39 A C 2.502 180.192 177.584 0.177 0.000 1.186 39 A CA 1.810 53.930 52.037 0.138 0.000 0.620 39 A CB -1.289 17.792 19.000 0.134 0.000 0.822 39 A HN 0.371 nan 8.150 nan 0.000 0.443 40 G N -0.462 108.401 108.800 0.104 0.000 2.442 40 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 40 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 40 G C 1.529 176.528 174.900 0.166 0.000 1.141 40 G CA 1.119 46.286 45.100 0.112 0.000 0.763 40 G HN 0.640 nan 8.290 nan 0.000 0.554 41 N N 0.649 119.434 118.700 0.143 0.000 2.216 41 N HA -0.039 4.701 4.740 -0.000 0.000 0.183 41 N C 2.610 178.266 175.510 0.243 0.000 1.017 41 N CA 0.879 54.059 53.050 0.217 0.000 0.861 41 N CB -0.070 38.491 38.487 0.124 0.000 0.986 41 N HN 0.262 nan 8.380 nan 0.000 0.428 42 A N 1.779 124.654 122.820 0.092 0.000 1.908 42 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 42 A C 2.215 179.859 177.584 0.099 0.000 1.181 42 A CA 0.821 52.835 52.037 -0.039 0.000 0.627 42 A CB -0.741 18.019 19.000 -0.398 0.000 0.818 42 A HN 0.376 nan 8.150 nan 0.000 0.445 43 L N -1.933 119.450 121.223 0.266 0.000 2.156 43 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 43 L C 2.396 179.368 176.870 0.171 0.000 1.095 43 L CA 1.686 56.700 54.840 0.290 0.000 0.770 43 L CB -0.296 41.942 42.059 0.297 0.000 0.914 43 L HN 0.797 nan 8.230 nan 0.000 0.439 44 W N 1.284 122.583 121.300 -0.002 0.000 2.381 44 W HA -0.206 4.454 4.660 -0.000 0.000 0.301 44 W C 2.319 178.788 176.519 -0.085 0.000 1.205 44 W CA 1.430 58.721 57.345 -0.090 0.000 1.285 44 W CB -0.095 29.314 29.460 -0.085 0.000 1.133 44 W HN -0.105 nan 8.180 nan 0.000 0.521 45 K N 0.203 120.429 120.400 -0.290 0.000 2.103 45 K HA -0.204 4.115 4.320 -0.000 0.000 0.207 45 K C 1.889 178.251 176.600 -0.396 0.000 1.048 45 K CA 2.077 58.039 56.287 -0.541 0.000 0.930 45 K CB -0.283 32.092 32.500 -0.210 0.000 0.716 45 K HN 0.306 nan 8.250 nan 0.000 0.444 46 E N 0.400 120.486 120.200 -0.191 0.000 2.047 46 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 46 E C 2.106 178.625 176.600 -0.136 0.000 0.987 46 E CA 0.939 57.279 56.400 -0.100 0.000 0.799 46 E CB -0.119 29.600 29.700 0.032 0.000 0.752 46 E HN 0.313 nan 8.360 nan 0.000 0.449 47 A N 1.748 124.455 122.820 -0.189 0.000 1.908 47 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 47 A C 2.089 179.482 177.584 -0.319 0.000 1.181 47 A CA 1.164 53.048 52.037 -0.254 0.000 0.627 47 A CB -0.354 18.319 19.000 -0.545 0.000 0.818 47 A HN 0.002 nan 8.150 nan 0.000 0.445 48 R N -0.648 119.546 120.500 -0.509 0.000 2.241 48 R HA 0.046 4.386 4.340 -0.000 0.000 0.224 48 R C 1.092 177.226 176.300 -0.277 0.000 1.101 48 R CA 0.795 56.606 56.100 -0.482 0.000 0.995 48 R CB -0.542 29.263 30.300 -0.824 0.000 0.870 48 R HN 0.603 nan 8.270 nan 0.000 0.463 49 L N -1.184 119.909 121.223 -0.216 0.000 2.769 49 L HA 0.246 4.586 4.340 -0.000 0.000 0.240 49 L C 0.931 177.764 176.870 -0.063 0.000 1.163 49 L CA 0.379 55.143 54.840 -0.126 0.000 0.962 49 L CB 0.694 42.683 42.059 -0.116 0.000 1.258 49 L HN 0.300 nan 8.230 nan 0.000 0.513 50 G N 0.637 109.412 108.800 -0.043 0.000 2.192 50 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.193 50 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.193 50 G C 0.431 175.369 174.900 0.064 0.000 0.999 50 G CA -0.304 44.805 45.100 0.016 0.000 0.659 50 G HN 0.318 nan 8.290 nan 0.000 0.503 51 R N 0.879 121.424 120.500 0.074 0.000 2.480 51 R HA 0.345 4.685 4.340 -0.000 0.000 0.303 51 R C 1.570 178.000 176.300 0.218 0.000 0.985 51 R CA 0.529 56.703 56.100 0.125 0.000 1.051 51 R CB 0.524 30.907 30.300 0.137 0.000 0.935 51 R HN 0.097 nan 8.270 nan 0.000 0.410 52 V N 3.252 123.244 119.914 0.130 0.000 2.407 52 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 52 V C 1.190 177.277 176.094 -0.013 0.000 1.041 52 V CA 1.913 64.265 62.300 0.086 0.000 1.040 52 V CB -0.425 31.413 31.823 0.025 0.000 0.671 52 V HN 0.907 nan 8.190 nan 0.000 0.455 53 D N 0.283 120.681 120.400 -0.004 0.000 2.519 53 D HA -0.124 4.516 4.640 -0.000 0.000 0.238 53 D C 1.715 177.997 176.300 -0.029 0.000 1.192 53 D CA -0.263 53.691 54.000 -0.077 0.000 0.835 53 D CB -0.876 39.897 40.800 -0.044 0.000 0.975 53 D HN 0.760 nan 8.370 nan 0.000 0.490 54 W N 0.332 121.643 121.300 0.019 0.000 2.363 54 W HA -0.094 4.566 4.660 -0.000 0.000 0.296 54 W C 1.414 177.954 176.519 0.037 0.000 1.212 54 W CA 0.820 58.185 57.345 0.034 0.000 1.260 54 W CB -1.081 28.406 29.460 0.045 0.000 1.131 54 W HN 0.102 nan 8.180 nan 0.000 0.530 55 A N 2.405 124.885 122.820 -0.567 0.000 1.849 55 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 55 A C 2.424 179.938 177.584 -0.116 0.000 1.202 55 A CA 3.441 55.182 52.037 -0.493 0.000 0.629 55 A CB -1.452 17.086 19.000 -0.771 0.000 0.834 55 A HN 0.402 nan 8.150 nan 0.000 0.447 56 A N -0.449 122.288 122.820 -0.139 0.000 1.865 56 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 56 A C 2.581 180.177 177.584 0.020 0.000 1.191 56 A CA 2.694 54.696 52.037 -0.058 0.000 0.623 56 A CB -1.346 17.605 19.000 -0.081 0.000 0.826 56 A HN 1.385 nan 8.150 nan 0.000 0.444 57 A N 0.321 123.167 122.820 0.043 0.000 1.971 57 A HA -0.238 4.082 4.320 -0.000 0.000 0.222 57 A C 2.524 180.175 177.584 0.112 0.000 1.182 57 A CA 2.951 55.042 52.037 0.091 0.000 0.649 57 A CB -1.141 17.925 19.000 0.109 0.000 0.818 57 A HN 1.173 nan 8.150 nan 0.000 0.458 58 S N -0.544 115.243 115.700 0.146 0.000 2.368 58 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 58 S C 2.022 176.677 174.600 0.092 0.000 1.029 58 S CA 1.184 59.471 58.200 0.146 0.000 0.988 58 S CB -0.446 62.894 63.200 0.233 0.000 0.838 58 S HN 0.618 nan 8.310 nan 0.000 0.462 59 R N -0.058 120.490 120.500 0.079 0.000 2.096 59 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 59 R C 2.515 178.858 176.300 0.071 0.000 1.127 59 R CA 1.569 57.703 56.100 0.058 0.000 0.968 59 R CB -0.531 29.788 30.300 0.032 0.000 0.861 59 R HN 0.636 nan 8.270 nan 0.000 0.440 60 H N 0.747 119.795 119.070 -0.037 0.000 2.357 60 H HA -0.034 4.522 4.556 -0.000 0.000 0.301 60 H C 1.856 177.163 175.328 -0.035 0.000 1.082 60 H CA 1.418 57.424 56.048 -0.071 0.000 1.342 60 H CB -0.254 29.454 29.762 -0.091 0.000 1.389 60 H HN 0.084 nan 8.280 nan 0.000 0.511 61 L N 0.182 121.320 121.223 -0.141 0.000 2.046 61 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 61 L C 2.601 179.435 176.870 -0.060 0.000 1.077 61 L CA 1.802 56.541 54.840 -0.168 0.000 0.747 61 L CB -0.393 41.616 42.059 -0.084 0.000 0.896 61 L HN 0.330 nan 8.230 nan 0.000 0.432 62 K N 0.276 120.672 120.400 -0.008 0.000 2.020 62 K HA -0.300 4.020 4.320 -0.000 0.000 0.212 62 K C 2.246 178.872 176.600 0.044 0.000 1.050 62 K CA 1.967 58.268 56.287 0.024 0.000 0.929 62 K CB -0.136 32.384 32.500 0.034 0.000 0.714 62 K HN 0.147 nan 8.250 nan 0.000 0.443 63 K N 0.350 120.766 120.400 0.028 0.000 2.009 63 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 63 K C 1.981 178.656 176.600 0.126 0.000 1.049 63 K CA 1.814 58.131 56.287 0.049 0.000 0.929 63 K CB -0.111 32.389 32.500 -0.001 0.000 0.714 63 K HN 0.060 nan 8.250 nan 0.000 0.440 64 V N 1.860 121.828 119.914 0.090 0.000 2.255 64 V HA -0.272 3.847 4.120 -0.000 0.000 0.247 64 V C 2.373 178.757 176.094 0.484 0.000 1.051 64 V CA 1.754 64.264 62.300 0.349 0.000 1.018 64 V CB -0.399 31.565 31.823 0.234 0.000 0.641 64 V HN 0.348 nan 8.190 nan 0.000 0.445 65 L N 0.970 122.351 121.223 0.264 0.000 2.187 65 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 65 L C 2.498 179.554 176.870 0.309 0.000 1.100 65 L CA 1.759 56.741 54.840 0.236 0.000 0.765 65 L CB -0.581 41.518 42.059 0.068 0.000 0.904 65 L HN 0.582 nan 8.230 nan 0.000 0.437 66 S N -2.760 113.091 115.700 0.252 0.000 2.527 66 S HA -0.037 4.432 4.470 -0.000 0.000 0.222 66 S C 1.894 176.627 174.600 0.223 0.000 0.985 66 S CA 0.645 58.965 58.200 0.201 0.000 0.921 66 S CB 0.113 63.395 63.200 0.135 0.000 0.772 66 S HN 0.240 nan 8.310 nan 0.000 0.529 67 S N 0.811 116.693 115.700 0.303 0.000 2.481 67 S HA 0.307 4.777 4.470 -0.000 0.000 0.231 67 S C -0.120 174.479 174.600 -0.001 0.000 0.996 67 S CA 0.259 58.557 58.200 0.162 0.000 0.942 67 S CB -0.258 63.085 63.200 0.238 0.000 0.768 67 S HN 0.568 nan 8.310 nan 0.000 0.520 68 F N 2.206 122.242 119.950 0.143 0.000 2.399 68 F HA 0.404 4.931 4.527 -0.000 0.000 0.334 68 F C 0.638 176.467 175.800 0.049 0.000 1.097 68 F CA -1.106 56.942 58.000 0.080 0.000 1.076 68 F CB 0.704 39.724 39.000 0.032 0.000 1.162 68 F HN -0.298 nan 8.300 nan 0.000 0.495 69 K N 1.316 121.841 120.400 0.208 0.000 2.202 69 K HA 0.498 4.818 4.320 -0.000 0.000 0.264 69 K C -0.986 175.675 176.600 0.102 0.000 1.010 69 K CA -0.535 55.826 56.287 0.123 0.000 0.940 69 K CB 1.114 33.668 32.500 0.091 0.000 0.983 69 K HN 0.314 nan 8.250 nan 0.000 0.475 70 V N 4.470 124.396 119.914 0.020 0.000 2.378 70 V HA 0.217 4.337 4.120 -0.000 0.000 0.288 70 V C 0.204 176.237 176.094 -0.101 0.000 1.016 70 V CA -0.825 61.413 62.300 -0.104 0.000 0.840 70 V CB 0.880 32.530 31.823 -0.288 0.000 0.994 70 V HN 0.594 nan 8.190 nan 0.000 0.431 71 L N 3.039 124.217 121.223 -0.074 0.000 2.474 71 L HA 0.328 4.668 4.340 -0.000 0.000 0.259 71 L C 0.858 177.724 176.870 -0.008 0.000 1.232 71 L CA -0.250 54.577 54.840 -0.022 0.000 0.821 71 L CB 0.335 42.390 42.059 -0.008 0.000 1.108 71 L HN 0.599 nan 8.230 nan 0.000 0.495 72 E N -0.071 120.163 120.200 0.057 0.000 2.342 72 E HA 0.101 4.451 4.350 -0.000 0.000 0.257 72 E C -1.054 175.617 176.600 0.119 0.000 1.150 72 E CA -0.778 55.695 56.400 0.121 0.000 0.926 72 E CB 0.601 30.359 29.700 0.096 0.000 1.074 72 E HN 0.402 nan 8.360 nan 0.000 0.449 73 D N 1.961 122.452 120.400 0.151 0.000 2.345 73 D HA 0.171 4.811 4.640 -0.000 0.000 0.247 73 D C -2.093 174.255 176.300 0.081 0.000 1.108 73 D CA -1.093 52.976 54.000 0.115 0.000 0.894 73 D CB 0.413 41.281 40.800 0.113 0.000 1.203 73 D HN 0.115 nan 8.370 nan 0.000 0.430 74 P HA 0.318 nan 4.420 nan 0.000 0.276 74 P C -2.579 174.718 177.300 -0.005 0.000 1.244 74 P CA -1.286 61.855 63.100 0.069 0.000 0.801 74 P CB -0.118 31.625 31.700 0.071 0.000 1.006 75 P HA 0.117 nan 4.420 nan 0.000 0.271 75 P C 0.869 178.110 177.300 -0.099 0.000 1.226 75 P CA -0.128 62.929 63.100 -0.071 0.000 0.765 75 P CB 0.451 32.097 31.700 -0.091 0.000 0.835 76 L N 3.614 124.846 121.223 0.015 0.000 2.012 76 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 76 L C 1.796 178.714 176.870 0.081 0.000 1.073 76 L CA 1.993 56.920 54.840 0.145 0.000 0.748 76 L CB -0.392 41.723 42.059 0.094 0.000 0.891 76 L HN 0.440 nan 8.230 nan 0.000 0.431 77 D N -0.991 119.402 120.400 -0.011 0.000 2.149 77 D HA -0.266 4.373 4.640 -0.000 0.000 0.198 77 D C 1.631 177.880 176.300 -0.086 0.000 0.990 77 D CA 1.429 55.410 54.000 -0.031 0.000 0.839 77 D CB -0.441 40.336 40.800 -0.038 0.000 0.948 77 D HN 0.502 nan 8.370 nan 0.000 0.460 78 E N 0.690 120.769 120.200 -0.202 0.000 2.047 78 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 78 E C 2.658 178.994 176.600 -0.441 0.000 0.987 78 E CA 0.531 56.713 56.400 -0.364 0.000 0.799 78 E CB -0.260 29.027 29.700 -0.688 0.000 0.752 78 E HN 0.249 nan 8.360 nan 0.000 0.449 79 V N 2.266 121.875 119.914 -0.509 0.000 2.407 79 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 79 V C 2.496 178.445 176.094 -0.243 0.000 1.055 79 V CA 1.272 63.292 62.300 -0.466 0.000 1.049 79 V CB -0.485 30.935 31.823 -0.673 0.000 0.662 79 V HN 0.243 nan 8.190 nan 0.000 0.455 80 L N -0.125 121.103 121.223 0.008 0.000 2.201 80 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 80 L C 2.726 179.614 176.870 0.030 0.000 1.105 80 L CA 1.441 56.366 54.840 0.142 0.000 0.775 80 L CB -0.317 41.849 42.059 0.178 0.000 0.913 80 L HN 0.323 nan 8.230 nan 0.000 0.440 81 R N -0.468 120.019 120.500 -0.022 0.000 2.061 81 R HA -0.140 4.200 4.340 -0.000 0.000 0.230 81 R C 2.095 178.393 176.300 -0.004 0.000 1.140 81 R CA 1.903 57.995 56.100 -0.013 0.000 0.940 81 R CB -0.354 29.933 30.300 -0.022 0.000 0.839 81 R HN 0.232 nan 8.270 nan 0.000 0.429 82 V N 1.641 121.546 119.914 -0.016 0.000 2.324 82 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 82 V C 2.600 178.696 176.094 0.003 0.000 1.060 82 V CA 2.033 64.340 62.300 0.012 0.000 1.042 82 V CB -0.954 30.892 31.823 0.039 0.000 0.650 82 V HN 0.567 nan 8.190 nan 0.000 0.450 83 A N -0.285 122.526 122.820 -0.014 0.000 1.873 83 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 83 A C 2.392 179.990 177.584 0.024 0.000 1.186 83 A CA 2.046 54.087 52.037 0.007 0.000 0.616 83 A CB -0.701 18.315 19.000 0.028 0.000 0.823 83 A HN 0.336 nan 8.150 nan 0.000 0.442 84 V N 0.181 120.110 119.914 0.025 0.000 2.407 84 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 84 V C 2.368 178.472 176.094 0.016 0.000 1.055 84 V CA 2.289 64.601 62.300 0.021 0.000 1.049 84 V CB -0.786 31.047 31.823 0.016 0.000 0.662 84 V HN 0.642 nan 8.190 nan 0.000 0.455 85 E N -0.253 119.956 120.200 0.015 0.000 2.112 85 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 85 E C 2.256 178.866 176.600 0.016 0.000 0.979 85 E CA 0.599 57.008 56.400 0.015 0.000 0.814 85 E CB -0.036 29.674 29.700 0.016 0.000 0.762 85 E HN 0.533 nan 8.360 nan 0.000 0.460 86 R N -0.258 120.253 120.500 0.019 0.000 2.312 86 R HA 0.124 4.464 4.340 -0.000 0.000 0.205 86 R C 0.689 177.000 176.300 0.020 0.000 0.904 86 R CA 0.516 56.627 56.100 0.019 0.000 1.052 86 R CB 0.752 31.065 30.300 0.022 0.000 1.014 86 R HN 0.151 nan 8.270 nan 0.000 0.503 87 G N 1.976 110.789 108.800 0.021 0.000 2.289 87 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.280 87 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.280 87 G C -0.238 174.679 174.900 0.028 0.000 1.089 87 G CA -0.028 45.085 45.100 0.023 0.000 0.939 87 G HN 0.130 nan 8.290 nan 0.000 0.499 88 L N -0.440 120.803 121.223 0.033 0.000 2.279 88 L HA 0.798 5.138 4.340 -0.000 0.000 0.262 88 L C 1.300 178.203 176.870 0.055 0.000 1.019 88 L CA -0.702 54.164 54.840 0.043 0.000 0.823 88 L CB 1.811 43.894 42.059 0.040 0.000 1.358 88 L HN 0.373 nan 8.230 nan 0.000 0.432 89 T N -3.080 111.522 114.554 0.080 0.000 2.754 89 T HA 0.131 4.481 4.350 -0.000 0.000 0.286 89 T C 0.742 175.493 174.700 0.084 0.000 0.997 89 T CA -0.130 62.033 62.100 0.104 0.000 0.982 89 T CB 0.593 69.570 68.868 0.182 0.000 1.027 89 T HN 0.432 nan 8.240 nan 0.000 0.529 90 F N 0.363 120.242 119.950 -0.119 0.000 2.186 90 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 90 F C 1.857 177.594 175.800 -0.105 0.000 1.090 90 F CA 0.997 58.886 58.000 -0.184 0.000 1.307 90 F CB -0.590 38.195 39.000 -0.358 0.000 1.019 90 F HN 0.625 nan 8.300 nan 0.000 0.489 91 Y N 0.711 121.112 120.300 0.168 0.000 2.114 91 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 91 Y C 2.494 178.483 175.900 0.148 0.000 1.143 91 Y CA 1.643 59.827 58.100 0.140 0.000 1.135 91 Y CB -1.209 37.368 38.460 0.194 0.000 0.980 91 Y HN 0.035 nan 8.280 nan 0.000 0.499 92 D N -0.403 120.175 120.400 0.298 0.000 2.178 92 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 92 D C 2.253 178.649 176.300 0.159 0.000 0.980 92 D CA 1.304 55.450 54.000 0.243 0.000 0.842 92 D CB -0.482 40.399 40.800 0.136 0.000 0.948 92 D HN 0.335 nan 8.370 nan 0.000 0.472 93 A N 0.662 123.492 122.820 0.017 0.000 1.933 93 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 93 A C 2.448 179.970 177.584 -0.103 0.000 1.175 93 A CA 1.687 53.683 52.037 -0.068 0.000 0.628 93 A CB -0.506 18.385 19.000 -0.181 0.000 0.814 93 A HN 0.141 nan 8.150 nan 0.000 0.444 94 S N -1.129 114.431 115.700 -0.233 0.000 2.359 94 S HA -0.205 4.264 4.470 -0.000 0.000 0.224 94 S C 1.798 176.314 174.600 -0.140 0.000 1.035 94 S CA 1.832 59.870 58.200 -0.269 0.000 1.018 94 S CB -0.613 62.362 63.200 -0.374 0.000 0.876 94 S HN 0.704 nan 8.310 nan 0.000 0.448 95 Y N 1.529 121.827 120.300 -0.003 0.000 2.163 95 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 95 Y C 2.709 178.612 175.900 0.006 0.000 1.136 95 Y CA 0.832 58.938 58.100 0.009 0.000 1.147 95 Y CB -0.718 37.746 38.460 0.006 0.000 0.987 95 Y HN 0.268 nan 8.280 nan 0.000 0.509 96 A N -0.619 122.297 122.820 0.161 0.000 1.902 96 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 96 A C 2.043 179.660 177.584 0.054 0.000 1.181 96 A CA 1.746 53.837 52.037 0.089 0.000 0.623 96 A CB -1.342 17.702 19.000 0.074 0.000 0.818 96 A HN 0.596 nan 8.150 nan 0.000 0.443 97 Y N 0.567 120.842 120.300 -0.043 0.000 2.114 97 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 97 Y C 2.398 178.270 175.900 -0.047 0.000 1.143 97 Y CA 2.015 60.080 58.100 -0.058 0.000 1.135 97 Y CB -0.486 37.915 38.460 -0.100 0.000 0.980 97 Y HN 0.066 nan 8.280 nan 0.000 0.499 98 V N 0.532 120.395 119.914 -0.085 0.000 2.237 98 V HA -0.343 3.777 4.120 -0.000 0.000 0.245 98 V C 2.718 178.711 176.094 -0.168 0.000 1.046 98 V CA 2.017 64.227 62.300 -0.150 0.000 1.007 98 V CB -1.706 30.099 31.823 -0.030 0.000 0.638 98 V HN 0.574 nan 8.190 nan 0.000 0.445 99 A N -0.517 122.257 122.820 -0.075 0.000 1.884 99 A HA -0.347 3.973 4.320 -0.000 0.000 0.219 99 A C 2.175 179.692 177.584 -0.112 0.000 1.197 99 A CA 2.527 54.528 52.037 -0.060 0.000 0.637 99 A CB -0.696 18.302 19.000 -0.003 0.000 0.827 99 A HN 0.653 nan 8.150 nan 0.000 0.450 100 E N -1.060 119.056 120.200 -0.139 0.000 2.072 100 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 100 E C 2.325 178.796 176.600 -0.214 0.000 0.985 100 E CA 1.054 57.364 56.400 -0.151 0.000 0.801 100 E CB -0.148 29.476 29.700 -0.127 0.000 0.750 100 E HN 0.596 nan 8.360 nan 0.000 0.452 101 S N -0.136 115.342 115.700 -0.371 0.000 2.382 101 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 101 S C 1.812 176.277 174.600 -0.226 0.000 1.027 101 S CA 1.258 59.207 58.200 -0.418 0.000 0.991 101 S CB 0.036 62.728 63.200 -0.847 0.000 0.823 101 S HN 0.063 nan 8.310 nan 0.000 0.469 102 S N -0.157 115.435 115.700 -0.179 0.000 2.556 102 S HA 0.382 4.852 4.470 -0.000 0.000 0.216 102 S C 0.976 175.520 174.600 -0.092 0.000 0.970 102 S CA 0.379 58.515 58.200 -0.107 0.000 0.912 102 S CB 0.489 63.642 63.200 -0.078 0.000 0.790 102 S HN 0.848 nan 8.310 nan 0.000 0.504 103 G N 2.023 110.760 108.800 -0.105 0.000 2.314 103 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.292 103 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.292 103 G C -0.163 174.675 174.900 -0.102 0.000 1.059 103 G CA 0.191 45.234 45.100 -0.094 0.000 0.982 103 G HN 0.446 nan 8.290 nan 0.000 0.505 104 L N -1.343 119.819 121.223 -0.103 0.000 2.335 104 L HA 0.699 5.039 4.340 -0.000 0.000 0.268 104 L C 0.614 177.405 176.870 -0.132 0.000 1.016 104 L CA -1.447 53.320 54.840 -0.121 0.000 0.805 104 L CB 1.869 43.887 42.059 -0.068 0.000 1.311 104 L HN -0.083 nan 8.230 nan 0.000 0.456 105 V N 2.573 122.368 119.914 -0.200 0.000 2.318 105 V HA 0.205 4.325 4.120 -0.000 0.000 0.271 105 V C 0.240 176.359 176.094 0.041 0.000 1.030 105 V CA -0.367 61.851 62.300 -0.136 0.000 0.844 105 V CB 1.248 32.874 31.823 -0.327 0.000 1.015 105 V HN 0.426 nan 8.190 nan 0.000 0.460 106 L N 6.333 127.580 121.223 0.040 0.000 2.462 106 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 106 L C -0.482 176.434 176.870 0.077 0.000 1.166 106 L CA 0.270 55.151 54.840 0.069 0.000 0.880 106 L CB 1.324 43.413 42.059 0.049 0.000 1.142 106 L HN 0.389 nan 8.230 nan 0.000 0.473 107 V N 4.712 124.667 119.914 0.069 0.000 2.334 107 V HA 0.383 4.503 4.120 -0.000 0.000 0.281 107 V C 0.156 176.224 176.094 -0.044 0.000 1.016 107 V CA -0.345 61.971 62.300 0.027 0.000 0.832 107 V CB 1.410 33.240 31.823 0.013 0.000 0.999 107 V HN 0.862 nan 8.190 nan 0.000 0.439 108 T N 3.096 117.620 114.554 -0.050 0.000 2.896 108 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 108 T C 0.006 174.669 174.700 -0.061 0.000 1.108 108 T CA -0.274 61.772 62.100 -0.090 0.000 1.004 108 T CB 2.310 71.114 68.868 -0.106 0.000 1.159 108 T HN 0.536 nan 8.240 nan 0.000 0.499 109 Q N 1.043 120.802 119.800 -0.068 0.000 2.247 109 Q HA 0.278 4.618 4.340 -0.000 0.000 0.211 109 Q C -0.324 175.652 176.000 -0.040 0.000 0.861 109 Q CA -0.024 55.755 55.803 -0.040 0.000 0.949 109 Q CB 0.432 29.153 28.738 -0.028 0.000 1.115 109 Q HN 0.580 nan 8.270 nan 0.000 0.507 110 D N 0.050 120.418 120.400 -0.054 0.000 2.339 110 D HA 0.043 4.683 4.640 -0.000 0.000 0.241 110 D C 0.584 176.869 176.300 -0.026 0.000 1.183 110 D CA -0.086 53.888 54.000 -0.043 0.000 0.859 110 D CB 0.695 41.461 40.800 -0.056 0.000 1.067 110 D HN -0.011 nan 8.370 nan 0.000 0.484 111 R N 3.278 123.768 120.500 -0.016 0.000 2.113 111 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 111 R C 1.582 177.879 176.300 -0.005 0.000 1.142 111 R CA 1.298 57.393 56.100 -0.008 0.000 0.953 111 R CB -0.684 29.613 30.300 -0.005 0.000 0.860 111 R HN 0.544 nan 8.270 nan 0.000 0.438 112 E N 0.909 121.107 120.200 -0.004 0.000 2.007 112 E HA -0.137 4.213 4.350 -0.000 0.000 0.203 112 E C 2.156 178.758 176.600 0.003 0.000 1.020 112 E CA 1.360 57.762 56.400 0.003 0.000 0.845 112 E CB -0.506 29.198 29.700 0.007 0.000 0.779 112 E HN 0.225 nan 8.360 nan 0.000 0.466 113 L N 0.073 121.296 121.223 -0.000 0.000 2.034 113 L HA -0.292 4.048 4.340 -0.000 0.000 0.217 113 L C 2.659 179.530 176.870 0.002 0.000 1.077 113 L CA 1.417 56.259 54.840 0.003 0.000 0.769 113 L CB -0.538 41.513 42.059 -0.014 0.000 0.890 113 L HN 0.318 nan 8.230 nan 0.000 0.435 114 L N -0.674 120.546 121.223 -0.005 0.000 1.971 114 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 114 L C 2.793 179.664 176.870 0.002 0.000 1.072 114 L CA 1.603 56.442 54.840 -0.002 0.000 0.758 114 L CB -0.699 41.357 42.059 -0.004 0.000 0.889 114 L HN 0.295 nan 8.230 nan 0.000 0.433 115 A N -0.515 122.307 122.820 0.002 0.000 2.019 115 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 115 A C 1.956 179.543 177.584 0.006 0.000 1.164 115 A CA 1.559 53.598 52.037 0.004 0.000 0.644 115 A CB -0.276 18.726 19.000 0.004 0.000 0.805 115 A HN 0.408 nan 8.150 nan 0.000 0.449 116 K N -0.404 120.001 120.400 0.009 0.000 2.440 116 K HA 0.160 4.479 4.320 -0.000 0.000 0.206 116 K C -0.833 175.775 176.600 0.013 0.000 1.025 116 K CA 0.088 56.382 56.287 0.012 0.000 1.135 116 K CB 0.632 33.141 32.500 0.016 0.000 0.856 116 K HN 0.196 nan 8.250 nan 0.000 0.502 117 T N 1.366 115.926 114.554 0.009 0.000 2.930 117 T HA 0.136 4.486 4.350 -0.000 0.000 0.313 117 T C -0.775 173.924 174.700 -0.001 0.000 1.019 117 T CA -0.675 61.430 62.100 0.008 0.000 1.004 117 T CB 1.366 70.244 68.868 0.015 0.000 0.987 117 T HN 0.042 nan 8.240 nan 0.000 0.456 118 K N 2.041 122.436 120.400 -0.008 0.000 2.466 118 K HA 0.240 4.559 4.320 -0.000 0.000 0.278 118 K C 1.329 177.918 176.600 -0.019 0.000 1.048 118 K CA 1.478 57.756 56.287 -0.015 0.000 1.088 118 K CB -0.280 32.208 32.500 -0.021 0.000 0.884 118 K HN 0.931 nan 8.250 nan 0.000 0.478 119 G N 2.139 110.930 108.800 -0.015 0.000 2.153 119 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 119 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 119 G C 0.076 174.973 174.900 -0.004 0.000 0.994 119 G CA 0.150 45.240 45.100 -0.017 0.000 0.698 119 G HN 0.896 nan 8.290 nan 0.000 0.521 120 A N 0.474 123.296 122.820 0.004 0.000 2.401 120 A HA 0.720 5.039 4.320 -0.000 0.000 0.259 120 A C 0.639 178.236 177.584 0.021 0.000 1.103 120 A CA 0.313 52.360 52.037 0.016 0.000 0.789 120 A CB 0.405 19.411 19.000 0.011 0.000 1.035 120 A HN 1.623 nan 8.150 nan 0.000 0.491 121 I N -0.026 120.567 120.570 0.038 0.000 3.002 121 I HA 0.710 4.880 4.170 -0.000 0.000 0.310 121 I C -0.745 175.381 176.117 0.015 0.000 1.087 121 I CA -1.132 60.186 61.300 0.030 0.000 1.017 121 I CB 1.693 39.722 38.000 0.048 0.000 1.226 121 I HN 0.714 nan 8.210 nan 0.000 0.443 122 D N 2.889 123.289 120.400 -0.000 0.000 2.451 122 D HA 0.330 4.970 4.640 -0.000 0.000 0.259 122 D C 1.143 177.426 176.300 -0.027 0.000 1.201 122 D CA -0.614 53.378 54.000 -0.014 0.000 1.028 122 D CB 0.742 41.535 40.800 -0.012 0.000 1.095 122 D HN 0.273 nan 8.370 nan 0.000 0.539 123 V N -0.346 119.549 119.914 -0.032 0.000 2.332 123 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 123 V C 2.428 178.486 176.094 -0.060 0.000 1.055 123 V CA 2.323 64.595 62.300 -0.047 0.000 1.038 123 V CB -1.068 30.749 31.823 -0.010 0.000 0.651 123 V HN 0.705 nan 8.190 nan 0.000 0.450 124 E N 0.357 120.532 120.200 -0.042 0.000 2.033 124 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 124 E C 2.267 178.836 176.600 -0.052 0.000 1.011 124 E CA 2.293 58.663 56.400 -0.050 0.000 0.815 124 E CB -0.236 29.449 29.700 -0.025 0.000 0.755 124 E HN 0.650 nan 8.360 nan 0.000 0.451 125 T N 1.734 116.267 114.554 -0.035 0.000 2.684 125 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 125 T C 1.842 176.513 174.700 -0.049 0.000 1.036 125 T CA 1.290 63.374 62.100 -0.028 0.000 1.148 125 T CB -0.407 68.458 68.868 -0.005 0.000 0.863 125 T HN 0.162 nan 8.240 nan 0.000 0.436 126 L N 1.096 122.274 121.223 -0.075 0.000 1.990 126 L HA -0.084 4.256 4.340 -0.000 0.000 0.213 126 L C 2.192 178.961 176.870 -0.168 0.000 1.072 126 L CA 1.708 56.452 54.840 -0.160 0.000 0.755 126 L CB -0.814 41.117 42.059 -0.213 0.000 0.889 126 L HN 0.253 nan 8.230 nan 0.000 0.432 127 L N -0.883 120.269 121.223 -0.118 0.000 2.012 127 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 127 L C 2.618 179.444 176.870 -0.074 0.000 1.073 127 L CA 1.622 56.411 54.840 -0.084 0.000 0.748 127 L CB -0.953 41.051 42.059 -0.092 0.000 0.891 127 L HN 0.443 nan 8.230 nan 0.000 0.431 128 V N -2.593 117.283 119.914 -0.063 0.000 2.594 128 V HA -0.236 3.884 4.120 -0.000 0.000 0.253 128 V C 2.448 178.511 176.094 -0.051 0.000 1.069 128 V CA 1.438 63.711 62.300 -0.044 0.000 1.082 128 V CB -0.798 31.007 31.823 -0.030 0.000 0.680 128 V HN 0.385 nan 8.190 nan 0.000 0.469 129 R N 0.024 120.483 120.500 -0.070 0.000 2.090 129 R HA 0.167 4.507 4.340 -0.000 0.000 0.228 129 R C 2.299 178.516 176.300 -0.139 0.000 1.110 129 R CA 1.586 57.646 56.100 -0.067 0.000 0.973 129 R CB -0.360 29.918 30.300 -0.036 0.000 0.869 129 R HN 0.496 nan 8.270 nan 0.000 0.440 130 L N -0.052 121.039 121.223 -0.221 0.000 2.313 130 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 130 L C 2.519 179.271 176.870 -0.197 0.000 1.119 130 L CA 0.517 55.103 54.840 -0.423 0.000 0.809 130 L CB -0.439 41.379 42.059 -0.401 0.000 0.933 130 L HN 0.176 nan 8.230 nan 0.000 0.449 131 A N 0.694 123.473 122.820 -0.068 0.000 1.841 131 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 131 A C 2.261 179.847 177.584 0.004 0.000 1.195 131 A CA 1.378 53.416 52.037 0.001 0.000 0.611 131 A CB -0.767 18.231 19.000 -0.003 0.000 0.835 131 A HN 0.324 nan 8.150 nan 0.000 0.443 132 A N -0.974 121.836 122.820 -0.016 0.000 2.207 132 A HA 0.223 4.543 4.320 -0.000 0.000 0.205 132 A C 0.716 178.301 177.584 0.001 0.000 1.310 132 A CA 0.624 52.658 52.037 -0.004 0.000 0.926 132 A CB -0.526 18.469 19.000 -0.007 0.000 0.778 132 A HN 0.694 nan 8.150 nan 0.000 0.497 133 Q N 0.000 119.806 119.800 0.009 0.000 2.315 133 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 133 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 133 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481