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_A 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 0.000 177.596 177.584 0.021 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.002 19.000 0.004 0.000 0.831 3 V N 1.139 121.059 119.914 0.011 0.000 2.407 3 V HA 0.399 4.519 4.120 0.000 0.000 0.278 3 V C 0.593 176.664 176.094 -0.039 0.000 1.037 3 V CA 0.263 62.571 62.300 0.014 0.000 0.900 3 V CB 1.026 32.863 31.823 0.023 0.000 0.983 3 V HN 1.001 nan 8.190 nan 0.000 0.459 4 E N 2.823 122.984 120.200 -0.065 0.000 2.306 4 E HA 0.174 4.524 4.350 0.000 0.000 0.201 4 E C -0.828 175.466 176.600 -0.511 0.000 0.874 4 E CA 0.302 56.514 56.400 -0.314 0.000 0.972 4 E CB 0.689 30.146 29.700 -0.405 0.000 0.957 4 E HN 0.686 nan 8.360 nan 0.000 0.492 5 Y N 0.752 121.065 120.300 0.021 0.000 2.377 5 Y HA 0.387 4.938 4.550 0.000 0.000 0.339 5 Y C -0.504 175.426 175.900 0.049 0.000 1.011 5 Y CA -1.215 56.901 58.100 0.026 0.000 1.093 5 Y CB 1.409 39.878 38.460 0.015 0.000 1.201 5 Y HN -0.055 nan 8.280 nan 0.000 0.455 6 L N 4.520 125.852 121.223 0.182 0.000 2.262 6 L HA 0.597 4.937 4.340 0.000 0.000 0.288 6 L C -1.143 175.823 176.870 0.160 0.000 1.035 6 L CA -0.595 54.344 54.840 0.166 0.000 0.820 6 L CB 0.545 42.695 42.059 0.151 0.000 1.204 6 L HN 0.453 nan 8.230 nan 0.000 0.424 7 V N 5.427 125.420 119.914 0.132 0.000 2.407 7 V HA 0.335 4.455 4.120 0.000 0.000 0.278 7 V C 0.080 176.148 176.094 -0.044 0.000 1.037 7 V CA -0.685 61.628 62.300 0.020 0.000 0.900 7 V CB 1.177 32.987 31.823 -0.020 0.000 0.983 7 V HN 0.885 nan 8.190 nan 0.000 0.459 8 D N 4.821 125.079 120.400 -0.237 0.000 2.478 8 D HA 0.399 5.039 4.640 0.000 0.000 0.274 8 D C 1.189 177.315 176.300 -0.291 0.000 1.234 8 D CA 0.060 53.719 54.000 -0.568 0.000 1.069 8 D CB 1.072 41.184 40.800 -1.147 0.000 1.113 8 D HN 0.402 nan 8.370 nan 0.000 0.571 9 A N -0.086 122.577 122.820 -0.261 0.000 1.873 9 A HA -0.131 4.189 4.320 0.000 0.000 0.215 9 A C 2.178 179.711 177.584 -0.085 0.000 1.186 9 A CA 2.673 54.642 52.037 -0.113 0.000 0.616 9 A CB -1.355 17.601 19.000 -0.074 0.000 0.823 9 A HN 0.654 nan 8.150 nan 0.000 0.442 10 S N 0.430 116.059 115.700 -0.119 0.000 2.383 10 S HA -0.026 4.444 4.470 0.000 0.000 0.229 10 S C 2.065 176.661 174.600 -0.008 0.000 1.030 10 S CA 1.426 59.590 58.200 -0.060 0.000 1.002 10 S CB -0.691 62.464 63.200 -0.075 0.000 0.829 10 S HN 0.870 nan 8.310 nan 0.000 0.467 11 A N 2.460 125.240 122.820 -0.065 0.000 1.872 11 A HA 0.168 4.488 4.320 0.000 0.000 0.214 11 A C 2.215 179.766 177.584 -0.055 0.000 1.187 11 A CA 1.215 53.220 52.037 -0.052 0.000 0.614 11 A CB -0.858 18.089 19.000 -0.089 0.000 0.826 11 A HN 0.461 nan 8.150 nan 0.000 0.442 12 L N -1.352 119.802 121.223 -0.115 0.000 2.043 12 L HA -0.208 4.132 4.340 0.000 0.000 0.212 12 L C 2.223 179.067 176.870 -0.042 0.000 1.075 12 L CA 2.418 57.141 54.840 -0.196 0.000 0.752 12 L CB -1.360 40.532 42.059 -0.277 0.000 0.891 12 L HN 0.515 nan 8.230 nan 0.000 0.432 13 Y N 0.459 120.702 120.300 -0.094 0.000 2.224 13 Y HA -0.191 4.359 4.550 -0.000 0.000 0.289 13 Y C 2.594 178.498 175.900 0.007 0.000 1.146 13 Y CA 1.982 60.062 58.100 -0.032 0.000 1.182 13 Y CB -0.336 38.108 38.460 -0.027 0.000 0.983 13 Y HN 0.316 nan 8.280 nan 0.000 0.524 14 A N -0.385 122.506 122.820 0.119 0.000 1.854 14 A HA -0.098 4.222 4.320 0.000 0.000 0.214 14 A C 2.207 179.835 177.584 0.072 0.000 1.192 14 A CA 1.344 53.425 52.037 0.073 0.000 0.611 14 A CB -1.093 17.968 19.000 0.102 0.000 0.832 14 A HN 0.444 nan 8.150 nan 0.000 0.442 15 L N -0.314 120.981 121.223 0.120 0.000 2.189 15 L HA -0.253 4.087 4.340 0.000 0.000 0.214 15 L C 2.819 179.973 176.870 0.474 0.000 1.097 15 L CA 0.888 55.884 54.840 0.260 0.000 0.764 15 L CB -0.560 41.451 42.059 -0.079 0.000 0.900 15 L HN 0.456 nan 8.230 nan 0.000 0.436 16 A N -0.249 122.719 122.820 0.247 0.000 2.225 16 A HA 0.016 4.336 4.320 0.000 0.000 0.215 16 A C 2.199 179.964 177.584 0.301 0.000 1.164 16 A CA 1.492 53.697 52.037 0.281 0.000 0.710 16 A CB -0.403 18.603 19.000 0.010 0.000 0.780 16 A HN 0.424 nan 8.150 nan 0.000 0.473 17 A N -2.109 120.779 122.820 0.113 0.000 2.343 17 A HA 0.252 4.572 4.320 0.000 0.000 0.223 17 A C 0.754 178.280 177.584 -0.096 0.000 1.214 17 A CA -0.041 51.959 52.037 -0.063 0.000 0.900 17 A CB 0.025 18.865 19.000 -0.265 0.000 0.942 17 A HN 0.461 nan 8.150 nan 0.000 0.507 18 H N -1.473 117.790 119.070 0.322 0.000 2.500 18 H HA 0.181 4.737 4.556 -0.000 0.000 0.243 18 H C 0.407 175.830 175.328 0.158 0.000 1.318 18 H CA -0.774 55.430 56.048 0.260 0.000 1.077 18 H CB -0.348 29.590 29.762 0.293 0.000 1.748 18 H HN 0.483 nan 8.280 nan 0.000 0.556 19 Y N 2.470 122.770 120.300 0.001 0.000 2.070 19 Y HA -0.254 4.296 4.550 -0.000 0.000 0.280 19 Y C 1.632 177.093 175.900 -0.731 0.000 1.148 19 Y CA 1.942 59.736 58.100 -0.510 0.000 1.125 19 Y CB 0.198 38.541 38.460 -0.195 0.000 0.975 19 Y HN 0.248 nan 8.280 nan 0.000 0.492 20 D N -0.054 120.173 120.400 -0.288 0.000 2.221 20 D HA -0.179 4.461 4.640 0.000 0.000 0.204 20 D C 1.771 177.898 176.300 -0.289 0.000 0.982 20 D CA 1.404 55.226 54.000 -0.297 0.000 0.857 20 D CB -0.272 40.474 40.800 -0.090 0.000 0.934 20 D HN 0.469 nan 8.370 nan 0.000 0.475 21 K N 0.123 120.397 120.400 -0.209 0.000 2.366 21 K HA -0.040 4.280 4.320 0.000 0.000 0.198 21 K C 1.624 178.265 176.600 0.068 0.000 1.044 21 K CA 0.606 56.867 56.287 -0.043 0.000 0.973 21 K CB 0.136 32.670 32.500 0.057 0.000 0.767 21 K HN 0.465 nan 8.250 nan 0.000 0.475 22 W N -0.647 120.664 121.300 0.017 0.000 2.355 22 W HA 0.150 4.810 4.660 0.000 0.000 0.303 22 W C 0.739 177.195 176.519 -0.105 0.000 0.939 22 W CA -0.335 57.043 57.345 0.055 0.000 1.377 22 W CB -0.451 29.017 29.460 0.014 0.000 1.048 22 W HN -0.180 nan 8.180 nan 0.000 0.542 23 I N 2.851 122.980 120.570 -0.734 0.000 2.091 23 I HA -0.276 3.894 4.170 0.000 0.000 0.239 23 I C 2.505 178.446 176.117 -0.294 0.000 1.061 23 I CA 2.265 63.185 61.300 -0.634 0.000 1.317 23 I CB -1.632 35.803 38.000 -0.941 0.000 1.031 23 I HN -0.107 nan 8.210 nan 0.000 0.401 24 K N 0.141 120.321 120.400 -0.367 0.000 2.362 24 K HA -0.220 4.100 4.320 0.000 0.000 0.202 24 K C 1.282 177.614 176.600 -0.447 0.000 1.045 24 K CA 1.579 57.623 56.287 -0.405 0.000 0.936 24 K CB -0.266 31.935 32.500 -0.499 0.000 0.747 24 K HN 0.610 nan 8.250 nan 0.000 0.467 25 H N -0.278 118.779 119.070 -0.022 0.000 2.594 25 H HA 0.061 4.617 4.556 -0.000 0.000 0.279 25 H C 1.603 176.947 175.328 0.026 0.000 1.042 25 H CA 0.366 56.427 56.048 0.022 0.000 1.177 25 H CB 0.393 30.186 29.762 0.052 0.000 1.524 25 H HN 0.346 nan 8.280 nan 0.000 0.537 26 R N 1.935 122.477 120.500 0.069 0.000 2.134 26 R HA -0.182 4.158 4.340 0.000 0.000 0.248 26 R C 1.489 177.768 176.300 -0.035 0.000 1.143 26 R CA 2.065 58.148 56.100 -0.027 0.000 0.957 26 R CB -0.429 29.830 30.300 -0.069 0.000 0.867 26 R HN 0.203 nan 8.270 nan 0.000 0.441 27 E N 1.542 121.742 120.200 0.001 0.000 2.393 27 E HA -0.196 4.154 4.350 0.000 0.000 0.201 27 E C 0.949 177.576 176.600 0.045 0.000 1.025 27 E CA 1.350 57.759 56.400 0.016 0.000 0.856 27 E CB -0.179 29.531 29.700 0.016 0.000 0.771 27 E HN 0.616 nan 8.360 nan 0.000 0.526 28 K N -0.073 120.375 120.400 0.080 0.000 2.374 28 K HA 0.161 4.481 4.320 0.000 0.000 0.196 28 K C -0.234 176.460 176.600 0.157 0.000 1.023 28 K CA -0.232 56.131 56.287 0.128 0.000 1.103 28 K CB 0.473 33.093 32.500 0.199 0.000 0.848 28 K HN -0.041 nan 8.250 nan 0.000 0.528 29 L N 0.825 122.100 121.223 0.086 0.000 2.296 29 L HA 0.489 4.829 4.340 0.000 0.000 0.286 29 L C -0.412 176.549 176.870 0.151 0.000 1.023 29 L CA -0.700 54.198 54.840 0.096 0.000 0.812 29 L CB 1.246 43.244 42.059 -0.102 0.000 1.223 29 L HN -0.039 nan 8.230 nan 0.000 0.421 30 A N 4.532 127.490 122.820 0.229 0.000 2.527 30 A HA 0.961 5.281 4.320 0.000 0.000 0.293 30 A C -0.596 177.111 177.584 0.205 0.000 1.117 30 A CA -0.496 51.669 52.037 0.214 0.000 0.723 30 A CB 1.806 20.875 19.000 0.115 0.000 1.313 30 A HN 0.651 nan 8.150 nan 0.000 0.411 31 I N -2.266 118.383 120.570 0.131 0.000 3.580 31 I HA 0.723 4.893 4.170 0.000 0.000 0.296 31 I C -1.143 174.994 176.117 0.033 0.000 1.146 31 I CA -1.115 60.235 61.300 0.083 0.000 1.051 31 I CB 1.333 39.316 38.000 -0.027 0.000 1.364 31 I HN 0.527 nan 8.210 nan 0.000 0.482 32 L N 0.362 121.603 121.223 0.029 0.000 2.304 32 L HA 0.446 4.786 4.340 0.000 0.000 0.268 32 L C 1.297 178.148 176.870 -0.031 0.000 1.010 32 L CA -0.941 53.865 54.840 -0.057 0.000 0.813 32 L CB 1.409 43.362 42.059 -0.177 0.000 1.315 32 L HN 0.578 nan 8.230 nan 0.000 0.445 33 H N 0.443 119.564 119.070 0.084 0.000 2.421 33 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 33 H C 1.921 177.400 175.328 0.252 0.000 1.087 33 H CA 1.344 57.485 56.048 0.155 0.000 1.330 33 H CB 0.439 30.311 29.762 0.183 0.000 1.388 33 H HN 0.448 nan 8.280 nan 0.000 0.526 34 L N 0.627 122.039 121.223 0.314 0.000 2.079 34 L HA -0.192 4.148 4.340 0.000 0.000 0.210 34 L C 2.080 179.116 176.870 0.277 0.000 1.081 34 L CA 1.468 56.501 54.840 0.322 0.000 0.752 34 L CB -0.411 41.754 42.059 0.176 0.000 0.896 34 L HN 0.245 nan 8.230 nan 0.000 0.433 35 T N 0.330 115.007 114.554 0.205 0.000 2.778 35 T HA -0.224 4.126 4.350 0.000 0.000 0.269 35 T C 1.798 176.516 174.700 0.031 0.000 1.050 35 T CA 1.693 63.882 62.100 0.148 0.000 1.137 35 T CB -0.289 68.633 68.868 0.089 0.000 0.860 35 T HN 0.345 nan 8.240 nan 0.000 0.468 36 I N -0.398 120.150 120.570 -0.036 0.000 2.202 36 I HA -0.140 4.030 4.170 0.000 0.000 0.242 36 I C 2.125 178.094 176.117 -0.247 0.000 1.091 36 I CA 1.514 62.692 61.300 -0.204 0.000 1.368 36 I CB -0.494 37.275 38.000 -0.386 0.000 1.058 36 I HN 0.246 nan 8.210 nan 0.000 0.410 37 Y N 1.122 121.442 120.300 0.033 0.000 2.200 37 Y HA -0.175 4.375 4.550 0.000 0.000 0.290 37 Y C 2.587 178.474 175.900 -0.023 0.000 1.137 37 Y CA 1.142 59.243 58.100 0.002 0.000 1.163 37 Y CB -0.463 37.992 38.460 -0.008 0.000 0.988 37 Y HN 0.140 nan 8.280 nan 0.000 0.518 38 E N 0.061 120.321 120.200 0.099 0.000 2.072 38 E HA -0.185 4.165 4.350 0.000 0.000 0.191 38 E C 2.412 179.011 176.600 -0.001 0.000 0.985 38 E CA 0.866 57.272 56.400 0.010 0.000 0.801 38 E CB -0.235 29.465 29.700 0.000 0.000 0.750 38 E HN 0.462 nan 8.360 nan 0.000 0.452 39 A N 1.026 123.860 122.820 0.022 0.000 1.858 39 A HA -0.118 4.202 4.320 0.000 0.000 0.216 39 A C 2.462 180.115 177.584 0.113 0.000 1.190 39 A CA 1.746 53.828 52.037 0.076 0.000 0.617 39 A CB -1.312 17.751 19.000 0.105 0.000 0.827 39 A HN 0.379 nan 8.150 nan 0.000 0.443 40 G N -0.298 108.550 108.800 0.080 0.000 2.475 40 G HA2 -0.335 3.625 3.960 0.000 0.000 0.220 40 G HA3 -0.335 3.625 3.960 0.000 0.000 0.220 40 G C 1.497 176.491 174.900 0.157 0.000 1.125 40 G CA 1.123 46.289 45.100 0.110 0.000 0.755 40 G HN 0.596 nan 8.290 nan 0.000 0.565 41 N N 0.865 119.638 118.700 0.121 0.000 2.396 41 N HA 0.013 4.753 4.740 0.000 0.000 0.180 41 N C 2.387 178.022 175.510 0.208 0.000 1.028 41 N CA 0.912 54.077 53.050 0.192 0.000 0.893 41 N CB -0.025 38.523 38.487 0.102 0.000 0.967 41 N HN 0.291 nan 8.380 nan 0.000 0.440 42 A N 1.120 123.967 122.820 0.045 0.000 1.930 42 A HA 0.034 4.354 4.320 0.000 0.000 0.215 42 A C 2.240 179.837 177.584 0.021 0.000 1.176 42 A CA 0.273 52.246 52.037 -0.106 0.000 0.632 42 A CB -0.511 18.174 19.000 -0.526 0.000 0.819 42 A HN 0.298 nan 8.150 nan 0.000 0.445 43 L N -1.608 119.723 121.223 0.180 0.000 2.093 43 L HA -0.158 4.182 4.340 0.000 0.000 0.208 43 L C 2.415 179.394 176.870 0.182 0.000 1.085 43 L CA 1.789 56.783 54.840 0.256 0.000 0.755 43 L CB -0.344 41.898 42.059 0.305 0.000 0.904 43 L HN 0.783 nan 8.230 nan 0.000 0.435 44 W N 1.423 122.738 121.300 0.026 0.000 2.335 44 W HA -0.251 4.409 4.660 0.000 0.000 0.311 44 W C 2.395 178.881 176.519 -0.054 0.000 1.213 44 W CA 1.703 59.025 57.345 -0.038 0.000 1.274 44 W CB -0.195 29.239 29.460 -0.043 0.000 1.148 44 W HN -0.076 nan 8.180 nan 0.000 0.498 45 K N 0.015 120.220 120.400 -0.325 0.000 2.097 45 K HA -0.204 4.116 4.320 0.000 0.000 0.206 45 K C 1.895 178.280 176.600 -0.358 0.000 1.049 45 K CA 2.006 57.972 56.287 -0.536 0.000 0.933 45 K CB -0.377 31.969 32.500 -0.257 0.000 0.717 45 K HN 0.293 nan 8.250 nan 0.000 0.442 46 E N 0.344 120.445 120.200 -0.164 0.000 2.150 46 E HA -0.140 4.210 4.350 0.000 0.000 0.193 46 E C 1.991 178.531 176.600 -0.100 0.000 0.985 46 E CA 0.862 57.216 56.400 -0.077 0.000 0.814 46 E CB -0.023 29.707 29.700 0.049 0.000 0.752 46 E HN 0.324 nan 8.360 nan 0.000 0.466 47 A N 1.328 124.060 122.820 -0.147 0.000 1.930 47 A HA -0.121 4.199 4.320 0.000 0.000 0.217 47 A C 2.050 179.440 177.584 -0.323 0.000 1.175 47 A CA 0.842 52.752 52.037 -0.211 0.000 0.627 47 A CB -0.162 18.618 19.000 -0.367 0.000 0.815 47 A HN -0.006 nan 8.150 nan 0.000 0.443 48 R N -0.403 119.814 120.500 -0.472 0.000 2.120 48 R HA 0.032 4.372 4.340 0.000 0.000 0.234 48 R C 1.228 177.360 176.300 -0.280 0.000 1.123 48 R CA 0.879 56.703 56.100 -0.458 0.000 0.975 48 R CB -0.620 29.233 30.300 -0.745 0.000 0.866 48 R HN 0.557 nan 8.270 nan 0.000 0.446 49 L N -0.353 120.729 121.223 -0.235 0.000 2.653 49 L HA 0.183 4.523 4.340 0.000 0.000 0.232 49 L C 0.945 177.767 176.870 -0.080 0.000 1.169 49 L CA 0.407 55.161 54.840 -0.143 0.000 0.951 49 L CB 0.302 42.282 42.059 -0.132 0.000 1.181 49 L HN 0.368 nan 8.230 nan 0.000 0.460 50 G N 0.333 109.093 108.800 -0.067 0.000 2.201 50 G HA2 -0.276 3.684 3.960 0.000 0.000 0.212 50 G HA3 -0.276 3.684 3.960 0.000 0.000 0.212 50 G C 0.465 175.389 174.900 0.039 0.000 0.994 50 G CA -0.327 44.767 45.100 -0.011 0.000 0.644 50 G HN 0.363 nan 8.290 nan 0.000 0.508 51 R N 0.962 121.494 120.500 0.052 0.000 2.458 51 R HA 0.380 4.720 4.340 0.000 0.000 0.303 51 R C 1.661 178.095 176.300 0.223 0.000 1.013 51 R CA 0.428 56.597 56.100 0.114 0.000 1.026 51 R CB 0.538 30.914 30.300 0.127 0.000 0.948 51 R HN 0.104 nan 8.270 nan 0.000 0.417 52 V N 3.173 123.180 119.914 0.156 0.000 2.379 52 V HA -0.163 3.957 4.120 0.000 0.000 0.245 52 V C 1.200 177.333 176.094 0.065 0.000 1.044 52 V CA 1.905 64.294 62.300 0.148 0.000 1.036 52 V CB -0.461 31.400 31.823 0.063 0.000 0.664 52 V HN 0.881 nan 8.190 nan 0.000 0.453 53 D N 0.258 120.670 120.400 0.019 0.000 2.690 53 D HA -0.094 4.546 4.640 0.000 0.000 0.236 53 D C 1.600 177.848 176.300 -0.086 0.000 1.218 53 D CA -0.393 53.550 54.000 -0.096 0.000 0.829 53 D CB -0.723 40.039 40.800 -0.063 0.000 1.009 53 D HN 0.725 nan 8.370 nan 0.000 0.482 54 W N 0.326 121.637 121.300 0.020 0.000 2.358 54 W HA -0.039 4.621 4.660 -0.000 0.000 0.303 54 W C 1.452 177.996 176.519 0.043 0.000 1.208 54 W CA 0.931 58.298 57.345 0.037 0.000 1.274 54 W CB -1.289 28.198 29.460 0.045 0.000 1.138 54 W HN 0.131 nan 8.180 nan 0.000 0.515 55 A N 2.134 124.420 122.820 -0.889 0.000 1.865 55 A HA -0.070 4.250 4.320 0.000 0.000 0.217 55 A C 2.414 179.850 177.584 -0.248 0.000 1.191 55 A CA 3.281 54.919 52.037 -0.665 0.000 0.623 55 A CB -1.337 17.076 19.000 -0.979 0.000 0.826 55 A HN 0.379 nan 8.150 nan 0.000 0.444 56 A N -0.376 122.296 122.820 -0.246 0.000 1.902 56 A HA 0.161 4.481 4.320 0.000 0.000 0.217 56 A C 2.491 180.050 177.584 -0.042 0.000 1.181 56 A CA 2.151 54.112 52.037 -0.126 0.000 0.623 56 A CB -0.988 17.934 19.000 -0.130 0.000 0.818 56 A HN 1.127 nan 8.150 nan 0.000 0.443 57 A N 0.318 123.130 122.820 -0.014 0.000 1.969 57 A HA -0.060 4.260 4.320 0.000 0.000 0.218 57 A C 2.460 180.104 177.584 0.100 0.000 1.169 57 A CA 2.132 54.201 52.037 0.054 0.000 0.635 57 A CB -0.904 18.143 19.000 0.078 0.000 0.810 57 A HN 1.005 nan 8.150 nan 0.000 0.445 58 S N -0.047 115.718 115.700 0.109 0.000 2.423 58 S HA -0.162 4.308 4.470 0.000 0.000 0.231 58 S C 1.936 176.582 174.600 0.077 0.000 1.014 58 S CA 1.115 59.391 58.200 0.127 0.000 0.965 58 S CB -0.422 62.889 63.200 0.186 0.000 0.785 58 S HN 0.643 nan 8.310 nan 0.000 0.495 59 R N 0.014 120.546 120.500 0.052 0.000 2.090 59 R HA -0.006 4.334 4.340 0.000 0.000 0.228 59 R C 2.441 178.767 176.300 0.042 0.000 1.110 59 R CA 1.435 57.556 56.100 0.035 0.000 0.973 59 R CB -0.592 29.715 30.300 0.012 0.000 0.869 59 R HN 0.631 nan 8.270 nan 0.000 0.440 60 H N 1.052 120.096 119.070 -0.043 0.000 2.389 60 H HA -0.006 4.550 4.556 0.000 0.000 0.299 60 H C 1.866 177.172 175.328 -0.037 0.000 1.081 60 H CA 1.224 57.230 56.048 -0.071 0.000 1.345 60 H CB -0.092 29.615 29.762 -0.091 0.000 1.393 60 H HN 0.056 nan 8.280 nan 0.000 0.520 61 L N 0.026 121.205 121.223 -0.074 0.000 2.141 61 L HA -0.119 4.221 4.340 0.000 0.000 0.209 61 L C 2.428 179.263 176.870 -0.059 0.000 1.094 61 L CA 1.361 56.142 54.840 -0.098 0.000 0.763 61 L CB -0.342 41.722 42.059 0.009 0.000 0.908 61 L HN 0.329 nan 8.230 nan 0.000 0.437 62 K N 0.374 120.760 120.400 -0.023 0.000 2.002 62 K HA -0.273 4.047 4.320 0.000 0.000 0.209 62 K C 2.229 178.837 176.600 0.012 0.000 1.048 62 K CA 1.701 57.989 56.287 0.002 0.000 0.930 62 K CB -0.052 32.457 32.500 0.015 0.000 0.714 62 K HN 0.132 nan 8.250 nan 0.000 0.438 63 K N 0.485 120.874 120.400 -0.017 0.000 2.009 63 K HA -0.155 4.165 4.320 0.000 0.000 0.210 63 K C 1.955 178.614 176.600 0.099 0.000 1.049 63 K CA 1.809 58.099 56.287 0.005 0.000 0.929 63 K CB -0.172 32.279 32.500 -0.081 0.000 0.714 63 K HN 0.026 nan 8.250 nan 0.000 0.440 64 V N 2.009 121.941 119.914 0.030 0.000 2.231 64 V HA -0.306 3.814 4.120 0.000 0.000 0.248 64 V C 2.463 178.828 176.094 0.451 0.000 1.054 64 V CA 2.039 64.540 62.300 0.336 0.000 1.015 64 V CB -0.474 31.436 31.823 0.144 0.000 0.638 64 V HN 0.367 nan 8.190 nan 0.000 0.444 65 L N 0.929 122.241 121.223 0.147 0.000 2.129 65 L HA -0.208 4.132 4.340 0.000 0.000 0.212 65 L C 2.615 179.629 176.870 0.241 0.000 1.087 65 L CA 1.956 56.831 54.840 0.059 0.000 0.757 65 L CB -0.670 41.367 42.059 -0.035 0.000 0.896 65 L HN 0.609 nan 8.230 nan 0.000 0.434 66 S N -2.254 113.582 115.700 0.227 0.000 2.481 66 S HA -0.079 4.391 4.470 0.000 0.000 0.231 66 S C 1.790 176.544 174.600 0.256 0.000 0.996 66 S CA 0.936 59.255 58.200 0.199 0.000 0.942 66 S CB -0.123 63.156 63.200 0.132 0.000 0.768 66 S HN 0.296 nan 8.310 nan 0.000 0.520 67 S N 0.927 116.858 115.700 0.386 0.000 2.603 67 S HA 0.351 4.821 4.470 0.000 0.000 0.220 67 S C -0.472 174.148 174.600 0.033 0.000 0.967 67 S CA -0.072 58.269 58.200 0.235 0.000 0.920 67 S CB -0.308 63.082 63.200 0.318 0.000 0.773 67 S HN 0.527 nan 8.310 nan 0.000 0.529 68 F N 2.037 122.041 119.950 0.089 0.000 2.469 68 F HA 0.456 4.983 4.527 -0.000 0.000 0.332 68 F C 0.530 176.344 175.800 0.024 0.000 1.103 68 F CA -1.641 56.383 58.000 0.040 0.000 0.979 68 F CB 0.847 39.840 39.000 -0.011 0.000 1.137 68 F HN -0.302 nan 8.300 nan 0.000 0.463 69 K N 1.116 121.615 120.400 0.165 0.000 2.276 69 K HA 0.499 4.819 4.320 0.000 0.000 0.259 69 K C -0.963 175.683 176.600 0.077 0.000 1.001 69 K CA -0.412 55.933 56.287 0.096 0.000 0.927 69 K CB 0.870 33.409 32.500 0.066 0.000 0.969 69 K HN 0.341 nan 8.250 nan 0.000 0.490 70 V N 3.991 123.908 119.914 0.005 0.000 2.407 70 V HA 0.228 4.348 4.120 0.000 0.000 0.291 70 V C 0.022 176.053 176.094 -0.105 0.000 1.018 70 V CA -0.820 61.414 62.300 -0.111 0.000 0.842 70 V CB 0.955 32.613 31.823 -0.275 0.000 0.996 70 V HN 0.577 nan 8.190 nan 0.000 0.426 71 L N 2.850 124.030 121.223 -0.072 0.000 2.472 71 L HA 0.371 4.711 4.340 0.000 0.000 0.260 71 L C 0.849 177.727 176.870 0.012 0.000 1.209 71 L CA -0.307 54.525 54.840 -0.014 0.000 0.817 71 L CB 0.538 42.603 42.059 0.011 0.000 1.106 71 L HN 0.605 nan 8.230 nan 0.000 0.479 72 E N 0.415 120.656 120.200 0.069 0.000 2.408 72 E HA 0.017 4.367 4.350 0.000 0.000 0.259 72 E C -0.880 175.795 176.600 0.124 0.000 1.110 72 E CA -0.525 55.948 56.400 0.122 0.000 0.929 72 E CB 0.579 30.335 29.700 0.093 0.000 0.971 72 E HN 0.382 nan 8.360 nan 0.000 0.438 73 D N 2.793 123.285 120.400 0.153 0.000 2.382 73 D HA 0.125 4.765 4.640 0.000 0.000 0.245 73 D C -2.049 174.295 176.300 0.073 0.000 1.120 73 D CA -0.931 53.139 54.000 0.116 0.000 0.890 73 D CB 0.382 41.246 40.800 0.107 0.000 1.201 73 D HN 0.162 nan 8.370 nan 0.000 0.433 74 P HA 0.286 nan 4.420 nan 0.000 0.276 74 P C -2.567 174.703 177.300 -0.049 0.000 1.261 74 P CA -1.269 61.838 63.100 0.011 0.000 0.800 74 P CB -0.118 31.557 31.700 -0.041 0.000 1.066 75 P HA 0.151 nan 4.420 nan 0.000 0.274 75 P C 0.874 178.103 177.300 -0.118 0.000 1.291 75 P CA -0.127 62.912 63.100 -0.101 0.000 0.815 75 P CB 0.184 31.821 31.700 -0.106 0.000 0.897 76 L N 2.762 123.986 121.223 0.002 0.000 2.171 76 L HA -0.333 4.007 4.340 0.000 0.000 0.216 76 L C 1.770 178.681 176.870 0.069 0.000 1.084 76 L CA 1.968 56.891 54.840 0.138 0.000 0.771 76 L CB -0.354 41.738 42.059 0.055 0.000 0.890 76 L HN 0.284 nan 8.230 nan 0.000 0.437 77 D N -0.203 120.180 120.400 -0.028 0.000 2.182 77 D HA -0.255 4.385 4.640 0.000 0.000 0.193 77 D C 1.945 178.188 176.300 -0.095 0.000 0.999 77 D CA 2.020 55.991 54.000 -0.049 0.000 0.850 77 D CB -0.133 40.633 40.800 -0.056 0.000 0.994 77 D HN 0.448 nan 8.370 nan 0.000 0.450 78 E N 0.149 120.217 120.200 -0.219 0.000 2.007 78 E HA -0.159 4.191 4.350 0.000 0.000 0.203 78 E C 2.508 178.903 176.600 -0.342 0.000 1.020 78 E CA 1.040 57.236 56.400 -0.340 0.000 0.845 78 E CB -0.952 28.256 29.700 -0.819 0.000 0.779 78 E HN 0.203 nan 8.360 nan 0.000 0.466 79 V N 2.494 122.076 119.914 -0.553 0.000 2.265 79 V HA -0.323 3.797 4.120 0.000 0.000 0.259 79 V C 2.590 178.508 176.094 -0.294 0.000 1.084 79 V CA 2.175 64.194 62.300 -0.468 0.000 1.076 79 V CB -0.772 30.649 31.823 -0.671 0.000 0.680 79 V HN 0.309 nan 8.190 nan 0.000 0.452 80 L N -0.765 120.413 121.223 -0.075 0.000 2.043 80 L HA -0.260 4.080 4.340 0.000 0.000 0.212 80 L C 2.820 179.694 176.870 0.006 0.000 1.075 80 L CA 2.216 57.106 54.840 0.083 0.000 0.752 80 L CB -0.426 41.723 42.059 0.149 0.000 0.891 80 L HN 0.339 nan 8.230 nan 0.000 0.432 81 R N -0.798 119.690 120.500 -0.020 0.000 2.073 81 R HA -0.163 4.177 4.340 0.000 0.000 0.234 81 R C 2.152 178.452 176.300 0.001 0.000 1.134 81 R CA 1.759 57.857 56.100 -0.004 0.000 0.952 81 R CB -0.268 30.031 30.300 -0.001 0.000 0.850 81 R HN 0.251 nan 8.270 nan 0.000 0.433 82 V N 0.928 120.839 119.914 -0.004 0.000 2.332 82 V HA -0.288 3.832 4.120 0.000 0.000 0.248 82 V C 2.437 178.529 176.094 -0.003 0.000 1.055 82 V CA 2.057 64.368 62.300 0.018 0.000 1.038 82 V CB -0.674 31.177 31.823 0.047 0.000 0.651 82 V HN 0.512 nan 8.190 nan 0.000 0.450 83 A N -0.607 122.192 122.820 -0.034 0.000 1.898 83 A HA -0.125 4.195 4.320 0.000 0.000 0.216 83 A C 2.369 179.958 177.584 0.007 0.000 1.181 83 A CA 1.845 53.870 52.037 -0.021 0.000 0.620 83 A CB -0.583 18.393 19.000 -0.039 0.000 0.819 83 A HN 0.330 nan 8.150 nan 0.000 0.442 84 V N 0.133 120.054 119.914 0.012 0.000 2.295 84 V HA -0.268 3.852 4.120 0.000 0.000 0.246 84 V C 2.423 178.526 176.094 0.014 0.000 1.049 84 V CA 2.366 64.675 62.300 0.016 0.000 1.024 84 V CB -0.815 31.017 31.823 0.016 0.000 0.648 84 V HN 0.640 nan 8.190 nan 0.000 0.447 85 E N -0.088 120.120 120.200 0.013 0.000 2.072 85 E HA -0.120 4.230 4.350 0.000 0.000 0.191 85 E C 2.092 178.700 176.600 0.014 0.000 0.985 85 E CA 0.844 57.253 56.400 0.014 0.000 0.801 85 E CB -0.078 29.632 29.700 0.016 0.000 0.750 85 E HN 0.528 nan 8.360 nan 0.000 0.452 86 R N -0.115 120.395 120.500 0.015 0.000 2.388 86 R HA 0.150 4.490 4.340 0.000 0.000 0.247 86 R C 0.632 176.942 176.300 0.017 0.000 0.931 86 R CA 0.416 56.526 56.100 0.016 0.000 1.082 86 R CB 0.613 30.924 30.300 0.018 0.000 1.135 86 R HN 0.145 nan 8.270 nan 0.000 0.525 87 G N 2.019 110.829 108.800 0.017 0.000 2.356 87 G HA2 -0.281 3.679 3.960 0.000 0.000 0.296 87 G HA3 -0.281 3.679 3.960 0.000 0.000 0.296 87 G C 0.013 174.927 174.900 0.024 0.000 1.022 87 G CA 0.393 45.504 45.100 0.019 0.000 0.961 87 G HN 0.209 nan 8.290 nan 0.000 0.510 88 L N -0.604 120.633 121.223 0.024 0.000 2.335 88 L HA 0.757 5.097 4.340 0.000 0.000 0.268 88 L C 1.381 178.273 176.870 0.038 0.000 1.016 88 L CA -0.596 54.263 54.840 0.032 0.000 0.805 88 L CB 1.445 43.521 42.059 0.029 0.000 1.311 88 L HN 0.345 nan 8.230 nan 0.000 0.456 89 T N -3.370 111.220 114.554 0.060 0.000 2.847 89 T HA 0.157 4.507 4.350 0.000 0.000 0.279 89 T C 0.724 175.447 174.700 0.038 0.000 0.984 89 T CA -0.276 61.870 62.100 0.076 0.000 0.988 89 T CB 0.706 69.660 68.868 0.142 0.000 1.040 89 T HN 0.437 nan 8.240 nan 0.000 0.528 90 F N 0.405 120.275 119.950 -0.135 0.000 2.216 90 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 90 F C 1.672 177.367 175.800 -0.176 0.000 1.085 90 F CA 1.135 59.010 58.000 -0.209 0.000 1.326 90 F CB -0.449 38.342 39.000 -0.348 0.000 1.027 90 F HN 0.637 nan 8.300 nan 0.000 0.497 91 Y N 0.560 120.965 120.300 0.176 0.000 2.133 91 Y HA -0.205 4.345 4.550 0.000 0.000 0.287 91 Y C 2.473 178.471 175.900 0.163 0.000 1.134 91 Y CA 1.472 59.668 58.100 0.160 0.000 1.133 91 Y CB -1.181 37.401 38.460 0.204 0.000 0.987 91 Y HN 0.004 nan 8.280 nan 0.000 0.502 92 D N -0.203 120.382 120.400 0.308 0.000 2.097 92 D HA -0.175 4.465 4.640 0.000 0.000 0.195 92 D C 2.319 178.723 176.300 0.172 0.000 0.989 92 D CA 1.547 55.702 54.000 0.258 0.000 0.827 92 D CB -0.691 40.194 40.800 0.142 0.000 0.966 92 D HN 0.299 nan 8.370 nan 0.000 0.456 93 A N 0.791 123.623 122.820 0.019 0.000 1.948 93 A HA -0.216 4.104 4.320 0.000 0.000 0.220 93 A C 2.426 179.952 177.584 -0.096 0.000 1.177 93 A CA 2.102 54.102 52.037 -0.062 0.000 0.636 93 A CB -0.682 18.215 19.000 -0.172 0.000 0.815 93 A HN 0.182 nan 8.150 nan 0.000 0.449 94 S N -1.418 114.145 115.700 -0.230 0.000 2.387 94 S HA -0.203 4.267 4.470 0.000 0.000 0.230 94 S C 1.722 176.256 174.600 -0.109 0.000 1.035 94 S CA 1.819 59.861 58.200 -0.265 0.000 1.014 94 S CB -0.551 62.448 63.200 -0.335 0.000 0.836 94 S HN 0.734 nan 8.310 nan 0.000 0.466 95 Y N 1.087 121.395 120.300 0.013 0.000 2.314 95 Y HA 0.140 4.690 4.550 0.000 0.000 0.294 95 Y C 2.584 178.503 175.900 0.031 0.000 1.119 95 Y CA 0.480 58.601 58.100 0.035 0.000 1.179 95 Y CB -0.536 37.944 38.460 0.033 0.000 1.025 95 Y HN 0.253 nan 8.280 nan 0.000 0.541 96 A N -0.570 122.360 122.820 0.184 0.000 1.933 96 A HA -0.247 4.073 4.320 0.000 0.000 0.218 96 A C 1.976 179.604 177.584 0.074 0.000 1.175 96 A CA 1.630 53.729 52.037 0.104 0.000 0.628 96 A CB -1.178 17.868 19.000 0.077 0.000 0.814 96 A HN 0.594 nan 8.150 nan 0.000 0.444 97 Y N 0.353 120.638 120.300 -0.024 0.000 2.133 97 Y HA -0.155 4.395 4.550 -0.000 0.000 0.287 97 Y C 2.418 178.302 175.900 -0.027 0.000 1.134 97 Y CA 1.977 60.052 58.100 -0.041 0.000 1.133 97 Y CB -0.403 38.007 38.460 -0.083 0.000 0.987 97 Y HN 0.060 nan 8.280 nan 0.000 0.502 98 V N 0.643 120.608 119.914 0.085 0.000 2.233 98 V HA -0.394 3.726 4.120 0.000 0.000 0.247 98 V C 2.686 178.738 176.094 -0.069 0.000 1.050 98 V CA 2.120 64.428 62.300 0.013 0.000 1.010 98 V CB -1.684 30.172 31.823 0.054 0.000 0.637 98 V HN 0.590 nan 8.190 nan 0.000 0.444 99 A N -0.715 122.098 122.820 -0.012 0.000 1.873 99 A HA -0.310 4.010 4.320 0.000 0.000 0.218 99 A C 2.151 179.685 177.584 -0.084 0.000 1.193 99 A CA 2.370 54.394 52.037 -0.022 0.000 0.629 99 A CB -0.625 18.391 19.000 0.028 0.000 0.826 99 A HN 0.661 nan 8.150 nan 0.000 0.447 100 E N -0.313 119.818 120.200 -0.115 0.000 2.001 100 E HA -0.171 4.179 4.350 0.000 0.000 0.195 100 E C 2.396 178.871 176.600 -0.208 0.000 1.002 100 E CA 1.634 57.947 56.400 -0.145 0.000 0.819 100 E CB -0.303 29.312 29.700 -0.142 0.000 0.769 100 E HN 0.749 nan 8.360 nan 0.000 0.454 101 S N 0.144 115.619 115.700 -0.376 0.000 2.462 101 S HA -0.120 4.350 4.470 0.000 0.000 0.243 101 S C 1.663 176.134 174.600 -0.215 0.000 1.003 101 S CA 1.455 59.419 58.200 -0.393 0.000 0.970 101 S CB -0.071 62.648 63.200 -0.802 0.000 0.762 101 S HN 0.002 nan 8.310 nan 0.000 0.510 102 S N 0.016 115.617 115.700 -0.165 0.000 2.593 102 S HA 0.514 4.984 4.470 0.000 0.000 0.236 102 S C 1.073 175.622 174.600 -0.084 0.000 0.991 102 S CA -0.027 58.116 58.200 -0.095 0.000 0.963 102 S CB 0.396 63.559 63.200 -0.063 0.000 0.865 102 S HN 1.043 nan 8.310 nan 0.000 0.488 103 G N 2.124 110.867 108.800 -0.096 0.000 2.321 103 G HA2 -0.256 3.704 3.960 0.000 0.000 0.287 103 G HA3 -0.256 3.704 3.960 0.000 0.000 0.287 103 G C -0.073 174.767 174.900 -0.101 0.000 1.018 103 G CA 0.385 45.432 45.100 -0.088 0.000 0.855 103 G HN 0.482 nan 8.290 nan 0.000 0.507 104 L N -1.097 120.068 121.223 -0.097 0.000 2.332 104 L HA 0.628 4.968 4.340 0.000 0.000 0.269 104 L C 0.630 177.435 176.870 -0.109 0.000 1.016 104 L CA -1.347 53.419 54.840 -0.123 0.000 0.809 104 L CB 1.891 43.906 42.059 -0.073 0.000 1.280 104 L HN -0.103 nan 8.230 nan 0.000 0.447 105 V N 2.983 122.796 119.914 -0.168 0.000 2.334 105 V HA 0.174 4.294 4.120 0.000 0.000 0.267 105 V C 0.303 176.463 176.094 0.109 0.000 1.040 105 V CA -0.354 61.927 62.300 -0.032 0.000 0.866 105 V CB 1.294 33.110 31.823 -0.012 0.000 1.019 105 V HN 0.458 nan 8.190 nan 0.000 0.468 106 L N 6.692 127.964 121.223 0.081 0.000 2.534 106 L HA 0.247 4.587 4.340 0.000 0.000 0.271 106 L C -0.437 176.487 176.870 0.091 0.000 1.178 106 L CA 0.226 55.120 54.840 0.091 0.000 0.907 106 L CB 1.083 43.182 42.059 0.067 0.000 1.164 106 L HN 0.393 nan 8.230 nan 0.000 0.482 107 V N 4.821 124.783 119.914 0.079 0.000 2.328 107 V HA 0.386 4.506 4.120 0.000 0.000 0.278 107 V C 0.195 176.265 176.094 -0.040 0.000 1.021 107 V CA -0.290 62.029 62.300 0.031 0.000 0.838 107 V CB 1.355 33.192 31.823 0.023 0.000 0.999 107 V HN 0.855 nan 8.190 nan 0.000 0.447 108 T N 3.297 117.824 114.554 -0.045 0.000 2.916 108 T HA 0.371 4.721 4.350 0.000 0.000 0.305 108 T C -0.021 174.650 174.700 -0.049 0.000 1.119 108 T CA -0.381 61.671 62.100 -0.080 0.000 1.008 108 T CB 2.144 70.954 68.868 -0.097 0.000 1.129 108 T HN 0.518 nan 8.240 nan 0.000 0.480 109 Q N 1.823 121.592 119.800 -0.052 0.000 2.280 109 Q HA 0.250 4.590 4.340 0.000 0.000 0.202 109 Q C -0.270 175.716 176.000 -0.023 0.000 0.903 109 Q CA 0.102 55.891 55.803 -0.023 0.000 0.948 109 Q CB 0.221 28.953 28.738 -0.009 0.000 1.058 109 Q HN 0.599 nan 8.270 nan 0.000 0.493 110 D N -0.571 119.807 120.400 -0.035 0.000 2.412 110 D HA 0.124 4.764 4.640 0.000 0.000 0.224 110 D C 0.424 176.717 176.300 -0.013 0.000 1.093 110 D CA -0.237 53.748 54.000 -0.025 0.000 0.850 110 D CB 0.816 41.595 40.800 -0.036 0.000 1.046 110 D HN -0.120 nan 8.370 nan 0.000 0.507 111 R N 2.508 123.005 120.500 -0.005 0.000 2.119 111 R HA -0.184 4.156 4.340 0.000 0.000 0.246 111 R C 1.584 177.886 176.300 0.003 0.000 1.146 111 R CA 1.374 57.474 56.100 0.001 0.000 0.962 111 R CB -0.422 29.880 30.300 0.003 0.000 0.863 111 R HN 0.489 nan 8.270 nan 0.000 0.442 112 E N 0.136 120.339 120.200 0.005 0.000 2.110 112 E HA -0.086 4.264 4.350 0.000 0.000 0.193 112 E C 1.722 178.329 176.600 0.011 0.000 0.988 112 E CA 1.091 57.497 56.400 0.010 0.000 0.804 112 E CB -0.166 29.542 29.700 0.014 0.000 0.745 112 E HN 0.322 nan 8.360 nan 0.000 0.458 113 L N -0.406 120.821 121.223 0.006 0.000 2.162 113 L HA -0.011 4.330 4.340 0.000 0.000 0.205 113 L C 2.266 179.141 176.870 0.008 0.000 1.086 113 L CA 0.367 55.213 54.840 0.009 0.000 0.778 113 L CB -0.175 41.882 42.059 -0.004 0.000 0.928 113 L HN 0.216 nan 8.230 nan 0.000 0.446 114 L N -0.306 120.919 121.223 0.003 0.000 2.079 114 L HA -0.235 4.105 4.340 0.000 0.000 0.210 114 L C 2.642 179.518 176.870 0.010 0.000 1.081 114 L CA 1.391 56.235 54.840 0.006 0.000 0.752 114 L CB -0.579 41.483 42.059 0.004 0.000 0.896 114 L HN 0.262 nan 8.230 nan 0.000 0.433 115 A N -0.786 122.039 122.820 0.009 0.000 2.072 115 A HA -0.055 4.265 4.320 0.000 0.000 0.216 115 A C 1.990 179.581 177.584 0.011 0.000 1.156 115 A CA 0.753 52.796 52.037 0.010 0.000 0.701 115 A CB -0.024 18.982 19.000 0.009 0.000 0.816 115 A HN 0.296 nan 8.150 nan 0.000 0.458 116 K N -0.141 120.268 120.400 0.014 0.000 2.373 116 K HA 0.136 4.456 4.320 0.000 0.000 0.202 116 K C -0.776 175.834 176.600 0.017 0.000 1.025 116 K CA 0.197 56.493 56.287 0.016 0.000 1.115 116 K CB 0.659 33.170 32.500 0.019 0.000 0.858 116 K HN 0.225 nan 8.250 nan 0.000 0.525 117 T N 2.279 116.843 114.554 0.016 0.000 2.892 117 T HA 0.188 4.538 4.350 0.000 0.000 0.311 117 T C -0.752 173.954 174.700 0.010 0.000 1.033 117 T CA -0.838 61.271 62.100 0.016 0.000 0.991 117 T CB 1.112 69.996 68.868 0.026 0.000 0.981 117 T HN 0.027 nan 8.240 nan 0.000 0.457 118 K N 1.732 122.134 120.400 0.002 0.000 2.511 118 K HA 0.166 4.486 4.320 0.000 0.000 0.277 118 K C 1.398 177.999 176.600 0.001 0.000 1.025 118 K CA 0.872 57.158 56.287 -0.002 0.000 1.112 118 K CB -0.125 32.368 32.500 -0.011 0.000 0.859 118 K HN 0.988 nan 8.250 nan 0.000 0.485 119 G N 1.354 110.158 108.800 0.006 0.000 2.166 119 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 119 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 119 G C 0.293 175.212 174.900 0.031 0.000 0.986 119 G CA 0.274 45.382 45.100 0.014 0.000 0.683 119 G HN 0.949 nan 8.290 nan 0.000 0.527 120 A N -0.101 122.736 122.820 0.029 0.000 2.425 120 A HA 0.715 5.035 4.320 0.000 0.000 0.249 120 A C 0.629 178.237 177.584 0.039 0.000 1.084 120 A CA 0.451 52.511 52.037 0.039 0.000 0.781 120 A CB 0.255 19.271 19.000 0.027 0.000 1.019 120 A HN 1.726 nan 8.150 nan 0.000 0.490 121 I N -0.857 119.742 120.570 0.049 0.000 3.042 121 I HA 0.764 4.934 4.170 0.000 0.000 0.310 121 I C -0.607 175.516 176.117 0.010 0.000 1.117 121 I CA -1.186 60.133 61.300 0.032 0.000 1.003 121 I CB 2.323 40.349 38.000 0.043 0.000 1.228 121 I HN 0.692 nan 8.210 nan 0.000 0.443 122 D N 2.222 122.620 120.400 -0.003 0.000 2.529 122 D HA 0.321 4.961 4.640 0.000 0.000 0.273 122 D C 0.884 177.171 176.300 -0.022 0.000 1.197 122 D CA -0.631 53.363 54.000 -0.010 0.000 1.070 122 D CB 1.017 41.816 40.800 -0.002 0.000 1.134 122 D HN 0.271 nan 8.370 nan 0.000 0.590 123 V N -0.339 119.569 119.914 -0.010 0.000 2.255 123 V HA -0.245 3.875 4.120 0.000 0.000 0.247 123 V C 2.446 178.533 176.094 -0.012 0.000 1.051 123 V CA 2.428 64.726 62.300 -0.002 0.000 1.018 123 V CB -0.950 30.904 31.823 0.052 0.000 0.641 123 V HN 0.729 nan 8.190 nan 0.000 0.445 124 E N -0.207 119.992 120.200 -0.002 0.000 2.038 124 E HA -0.257 4.093 4.350 0.000 0.000 0.195 124 E C 2.222 178.796 176.600 -0.044 0.000 1.000 124 E CA 2.100 58.487 56.400 -0.021 0.000 0.803 124 E CB -0.216 29.480 29.700 -0.007 0.000 0.750 124 E HN 0.643 nan 8.360 nan 0.000 0.448 125 T N 1.735 116.267 114.554 -0.037 0.000 2.665 125 T HA -0.226 4.124 4.350 0.000 0.000 0.268 125 T C 1.846 176.494 174.700 -0.088 0.000 1.035 125 T CA 1.536 63.609 62.100 -0.045 0.000 1.151 125 T CB -0.418 68.435 68.868 -0.025 0.000 0.862 125 T HN 0.212 nan 8.240 nan 0.000 0.438 126 L N 0.558 121.704 121.223 -0.128 0.000 2.083 126 L HA 0.043 4.383 4.340 0.000 0.000 0.209 126 L C 2.104 178.846 176.870 -0.214 0.000 1.083 126 L CA 1.557 56.246 54.840 -0.252 0.000 0.752 126 L CB -0.536 41.346 42.059 -0.295 0.000 0.899 126 L HN 0.252 nan 8.230 nan 0.000 0.433 127 L N -1.011 120.136 121.223 -0.127 0.000 2.156 127 L HA -0.113 4.227 4.340 0.000 0.000 0.208 127 L C 2.557 179.362 176.870 -0.107 0.000 1.095 127 L CA 1.057 55.835 54.840 -0.104 0.000 0.770 127 L CB -0.525 41.482 42.059 -0.087 0.000 0.914 127 L HN 0.434 nan 8.230 nan 0.000 0.439 128 V N -2.309 117.549 119.914 -0.092 0.000 2.358 128 V HA -0.215 3.905 4.120 0.000 0.000 0.246 128 V C 2.495 178.540 176.094 -0.082 0.000 1.047 128 V CA 1.125 63.381 62.300 -0.073 0.000 1.035 128 V CB -0.676 31.117 31.823 -0.050 0.000 0.658 128 V HN 0.352 nan 8.190 nan 0.000 0.452 129 R N 0.517 120.957 120.500 -0.100 0.000 2.088 129 R HA -0.051 4.289 4.340 0.000 0.000 0.232 129 R C 2.487 178.702 176.300 -0.141 0.000 1.136 129 R CA 2.211 58.253 56.100 -0.096 0.000 0.926 129 R CB -0.869 29.373 30.300 -0.097 0.000 0.837 129 R HN 0.469 nan 8.270 nan 0.000 0.429 130 L N 0.594 121.672 121.223 -0.242 0.000 2.129 130 L HA -0.229 4.111 4.340 0.000 0.000 0.212 130 L C 2.717 179.423 176.870 -0.274 0.000 1.087 130 L CA 1.243 55.826 54.840 -0.429 0.000 0.757 130 L CB -0.750 40.935 42.059 -0.623 0.000 0.896 130 L HN 0.325 nan 8.230 nan 0.000 0.434 131 A N 0.090 122.825 122.820 -0.141 0.000 1.902 131 A HA -0.133 4.187 4.320 0.000 0.000 0.217 131 A C 2.578 180.142 177.584 -0.033 0.000 1.181 131 A CA 1.701 53.703 52.037 -0.059 0.000 0.623 131 A CB -0.569 18.401 19.000 -0.050 0.000 0.818 131 A HN 0.405 nan 8.150 nan 0.000 0.443 132 A N -0.358 122.437 122.820 -0.042 0.000 1.845 132 A HA -0.059 4.261 4.320 0.000 0.000 0.215 132 A C 1.575 179.158 177.584 -0.002 0.000 1.195 132 A CA 1.145 53.171 52.037 -0.018 0.000 0.616 132 A CB -0.570 18.419 19.000 -0.018 0.000 0.832 132 A HN 0.692 nan 8.150 nan 0.000 0.443 133 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 133 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 133 Q CA 0.000 55.821 55.803 0.031 0.000 1.022 133 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481