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 3bbx_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 Q N 1.621 121.427 119.800 0.009 0.000 2.406 2 Q HA 0.777 5.117 4.340 -0.000 0.000 0.244 2 Q C -1.184 174.811 176.000 -0.009 0.000 0.884 2 Q CA -0.366 55.435 55.803 -0.003 0.000 0.813 2 Q CB 2.631 31.364 28.738 -0.007 0.000 1.368 2 Q HN 0.616 nan 8.270 nan 0.000 0.439 3 V N -0.289 119.617 119.914 -0.014 0.000 3.103 3 V HA 0.777 4.897 4.120 -0.000 0.000 0.311 3 V C -1.064 175.001 176.094 -0.048 0.000 1.322 3 V CA -0.948 61.338 62.300 -0.023 0.000 1.063 3 V CB 2.468 34.287 31.823 -0.007 0.000 1.090 3 V HN 0.566 nan 8.190 nan 0.000 0.462 4 I N 1.859 122.397 120.570 -0.053 0.000 2.649 4 I HA 0.293 4.463 4.170 -0.000 0.000 0.275 4 I C 0.486 176.569 176.117 -0.056 0.000 1.180 4 I CA -0.496 60.753 61.300 -0.086 0.000 1.049 4 I CB 1.600 39.533 38.000 -0.111 0.000 1.234 4 I HN 0.496 nan 8.210 nan 0.000 0.506 5 L N 4.032 125.230 121.223 -0.041 0.000 1.961 5 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 5 L C 1.987 178.844 176.870 -0.021 0.000 1.072 5 L CA 1.477 56.304 54.840 -0.022 0.000 0.749 5 L CB -1.128 40.932 42.059 0.001 0.000 0.889 5 L HN 0.749 nan 8.230 nan 0.000 0.432 6 L N -1.503 119.703 121.223 -0.027 0.000 3.271 6 L HA -0.330 4.010 4.340 -0.000 0.000 0.385 6 L C -0.038 176.833 176.870 0.002 0.000 0.696 6 L CA 2.011 56.844 54.840 -0.011 0.000 3.118 6 L CB -1.477 40.587 42.059 0.009 0.000 0.639 6 L HN 0.486 nan 8.230 nan 0.000 0.752 7 D N 1.404 121.805 120.400 0.002 0.000 3.179 7 D HA 0.379 5.019 4.640 -0.000 0.000 0.267 7 D C 0.107 176.416 176.300 0.014 0.000 1.348 7 D CA 0.007 54.012 54.000 0.007 0.000 0.897 7 D CB 0.109 40.910 40.800 0.002 0.000 1.062 7 D HN 0.481 nan 8.370 nan 0.000 0.494 8 K N -0.682 119.727 120.400 0.016 0.000 2.572 8 K HA -0.012 4.308 4.320 -0.000 0.000 0.273 8 K C -0.373 176.252 176.600 0.041 0.000 0.990 8 K CA 0.161 56.464 56.287 0.027 0.000 1.097 8 K CB 0.134 32.645 32.500 0.020 0.000 0.819 8 K HN 0.034 nan 8.250 nan 0.000 0.482 9 V N 2.266 122.216 119.914 0.061 0.000 2.763 9 V HA 0.472 4.592 4.120 -0.000 0.000 0.257 9 V C 0.570 176.717 176.094 0.087 0.000 0.906 9 V CA -0.244 62.103 62.300 0.079 0.000 0.894 9 V CB 0.483 32.369 31.823 0.105 0.000 1.052 9 V HN 1.042 nan 8.190 nan 0.000 0.491 10 A N 3.043 125.899 122.820 0.060 0.000 3.790 10 A HA -0.308 4.012 4.320 -0.000 0.000 0.269 10 A C 0.839 178.445 177.584 0.037 0.000 1.009 10 A CA 2.072 54.136 52.037 0.045 0.000 1.029 10 A CB -1.943 17.085 19.000 0.046 0.000 1.060 10 A HN 0.875 nan 8.150 nan 0.000 0.818 11 N N -0.680 118.053 118.700 0.056 0.000 2.503 11 N HA 0.390 5.130 4.740 -0.000 0.000 0.267 11 N C 0.247 175.773 175.510 0.026 0.000 1.214 11 N CA -0.537 52.542 53.050 0.049 0.000 0.959 11 N CB 0.194 38.737 38.487 0.094 0.000 1.142 11 N HN 0.207 nan 8.380 nan 0.000 0.455 12 L N 2.308 123.539 121.223 0.013 0.000 3.163 12 L HA 0.202 4.542 4.340 -0.000 0.000 0.261 12 L C 0.700 177.573 176.870 0.005 0.000 1.313 12 L CA 0.337 55.180 54.840 0.005 0.000 1.111 12 L CB -0.824 41.234 42.059 -0.003 0.000 1.511 12 L HN 0.557 nan 8.230 nan 0.000 0.419 13 G N -2.222 106.584 108.800 0.010 0.000 2.702 13 G HA2 0.596 4.556 3.960 -0.000 0.000 0.296 13 G HA3 0.596 4.556 3.960 -0.000 0.000 0.296 13 G C -1.333 173.567 174.900 0.000 0.000 1.463 13 G CA -0.408 44.692 45.100 -0.000 0.000 0.890 13 G HN -0.084 nan 8.290 nan 0.000 0.534 14 S N -0.502 115.192 115.700 -0.010 0.000 2.599 14 S HA 0.632 5.102 4.470 -0.000 0.000 0.287 14 S C 0.537 175.123 174.600 -0.023 0.000 1.105 14 S CA -0.546 57.649 58.200 -0.008 0.000 0.899 14 S CB 1.581 64.781 63.200 0.000 0.000 1.100 14 S HN 1.341 nan 8.310 nan 0.000 0.482 15 L N 0.770 121.984 121.223 -0.015 0.000 4.555 15 L HA -0.205 4.135 4.340 -0.000 0.000 0.431 15 L C 0.628 177.452 176.870 -0.077 0.000 1.136 15 L CA 0.896 55.726 54.840 -0.017 0.000 0.972 15 L CB -2.007 40.055 42.059 0.005 0.000 1.999 15 L HN 1.225 nan 8.230 nan 0.000 0.900 16 G N 0.228 108.979 108.800 -0.081 0.000 3.402 16 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 16 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 16 G C -0.207 174.597 174.900 -0.161 0.000 0.983 16 G CA -0.245 44.778 45.100 -0.128 0.000 0.821 16 G HN 0.678 nan 8.290 nan 0.000 0.500 17 D N 2.309 122.647 120.400 -0.104 0.000 2.390 17 D HA 0.135 4.775 4.640 -0.000 0.000 0.249 17 D C 1.274 177.503 176.300 -0.118 0.000 1.144 17 D CA 0.024 53.970 54.000 -0.090 0.000 0.880 17 D CB 1.103 41.877 40.800 -0.042 0.000 1.182 17 D HN 0.704 nan 8.370 nan 0.000 0.451 18 Q N 1.046 120.776 119.800 -0.116 0.000 2.356 18 Q HA 0.132 4.472 4.340 -0.000 0.000 0.205 18 Q C 0.151 176.122 176.000 -0.048 0.000 0.901 18 Q CA -0.029 55.711 55.803 -0.105 0.000 0.938 18 Q CB 0.552 29.228 28.738 -0.104 0.000 1.081 18 Q HN 0.316 nan 8.270 nan 0.000 0.517 19 V N 2.164 122.056 119.914 -0.037 0.000 2.919 19 V HA 0.155 4.275 4.120 -0.000 0.000 0.316 19 V C -0.009 176.077 176.094 -0.014 0.000 1.077 19 V CA -1.259 61.030 62.300 -0.019 0.000 0.977 19 V CB 1.572 33.388 31.823 -0.013 0.000 1.039 19 V HN 0.287 nan 8.190 nan 0.000 0.441 20 N N 1.665 120.361 118.700 -0.007 0.000 1.660 20 N HA -0.143 4.597 4.740 -0.000 0.000 0.338 20 N C -0.695 174.817 175.510 0.002 0.000 1.283 20 N CA 0.920 53.969 53.050 -0.001 0.000 0.804 20 N CB 0.117 38.604 38.487 0.000 0.000 1.049 20 N HN 0.599 nan 8.380 nan 0.000 0.511 21 V N 3.317 123.237 119.914 0.010 0.000 3.302 21 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 21 V C -0.036 176.082 176.094 0.039 0.000 1.209 21 V CA -0.874 61.440 62.300 0.024 0.000 1.032 21 V CB 1.418 33.260 31.823 0.030 0.000 1.219 21 V HN 0.669 nan 8.190 nan 0.000 0.469 22 K N 1.406 121.849 120.400 0.071 0.000 2.138 22 K HA 0.684 5.004 4.320 -0.000 0.000 0.251 22 K C -0.354 176.310 176.600 0.107 0.000 1.015 22 K CA 0.062 56.401 56.287 0.086 0.000 0.917 22 K CB 0.993 33.564 32.500 0.117 0.000 1.021 22 K HN 0.833 nan 8.250 nan 0.000 0.485 23 A N -0.792 122.086 122.820 0.096 0.000 2.435 23 A HA 0.620 4.940 4.320 -0.000 0.000 0.304 23 A C 0.720 178.363 177.584 0.099 0.000 1.064 23 A CA 0.016 52.102 52.037 0.083 0.000 0.727 23 A CB 1.459 20.487 19.000 0.046 0.000 1.284 23 A HN 0.732 nan 8.150 nan 0.000 0.415 24 G N -0.437 108.413 108.800 0.083 0.000 2.284 24 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.261 24 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.261 24 G C 1.018 175.997 174.900 0.131 0.000 0.997 24 G CA 1.576 46.724 45.100 0.081 0.000 0.621 24 G HN 1.895 nan 8.290 nan 0.000 0.534 25 Y N 1.541 121.860 120.300 0.031 0.000 2.286 25 Y HA 0.427 4.977 4.550 -0.000 0.000 0.293 25 Y C 2.596 178.554 175.900 0.096 0.000 1.124 25 Y CA 1.760 59.890 58.100 0.050 0.000 1.178 25 Y CB -0.576 37.910 38.460 0.044 0.000 1.010 25 Y HN 0.500 nan 8.280 nan 0.000 0.536 26 A N 0.506 123.234 122.820 -0.153 0.000 2.030 26 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 26 A C 2.290 179.803 177.584 -0.117 0.000 1.164 26 A CA 0.766 52.643 52.037 -0.267 0.000 0.697 26 A CB -0.664 18.234 19.000 -0.169 0.000 0.827 26 A HN 0.458 nan 8.150 nan 0.000 0.457 27 R N -0.010 120.467 120.500 -0.038 0.000 2.153 27 R HA -0.162 4.178 4.340 -0.000 0.000 0.252 27 R C -0.029 176.263 176.300 -0.012 0.000 1.158 27 R CA 1.909 57.999 56.100 -0.016 0.000 0.975 27 R CB -0.106 30.200 30.300 0.009 0.000 0.871 27 R HN 0.407 nan 8.270 nan 0.000 0.450 28 N N -1.229 117.476 118.700 0.008 0.000 2.725 28 N HA 0.137 4.877 4.740 -0.000 0.000 0.248 28 N C -1.429 174.163 175.510 0.138 0.000 1.402 28 N CA -0.004 53.072 53.050 0.043 0.000 0.766 28 N CB 0.885 39.402 38.487 0.050 0.000 1.223 28 N HN 0.237 nan 8.380 nan 0.000 0.515 29 F N 0.665 120.542 119.950 -0.121 0.000 1.805 29 F HA -0.052 4.475 4.527 -0.000 0.000 0.248 29 F C 0.365 176.059 175.800 -0.176 0.000 1.278 29 F CA -0.158 57.766 58.000 -0.126 0.000 1.204 29 F CB -0.545 38.381 39.000 -0.122 0.000 2.108 29 F HN 0.038 nan 8.300 nan 0.000 0.102 30 L N 1.834 122.816 121.223 -0.403 0.000 1.951 30 L HA -0.177 4.163 4.340 -0.000 0.000 0.222 30 L C 2.215 178.877 176.870 -0.347 0.000 1.078 30 L CA 2.717 57.275 54.840 -0.471 0.000 0.778 30 L CB -1.285 40.482 42.059 -0.487 0.000 0.893 30 L HN 0.351 nan 8.230 nan 0.000 0.436 31 V N 0.680 120.452 119.914 -0.237 0.000 2.233 31 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 31 V C -1.438 174.559 176.094 -0.163 0.000 1.050 31 V CA 1.208 63.412 62.300 -0.160 0.000 1.010 31 V CB -1.986 29.773 31.823 -0.107 0.000 0.637 31 V HN 0.406 nan 8.190 nan 0.000 0.444 32 P HA 0.068 nan 4.420 nan 0.000 0.271 32 P C 0.219 177.404 177.300 -0.192 0.000 1.233 32 P CA 0.517 63.536 63.100 -0.136 0.000 0.764 32 P CB 1.253 32.901 31.700 -0.087 0.000 0.825 33 Q N 1.288 121.002 119.800 -0.143 0.000 2.223 33 Q HA -0.266 4.074 4.340 -0.000 0.000 0.152 33 Q C 1.235 177.122 176.000 -0.187 0.000 1.694 33 Q CA 2.088 57.806 55.803 -0.142 0.000 1.200 33 Q CB -1.821 26.840 28.738 -0.128 0.000 1.182 33 Q HN 0.705 nan 8.270 nan 0.000 0.882 34 G N -0.005 108.615 108.800 -0.300 0.000 2.913 34 G HA2 0.213 4.173 3.960 -0.000 0.000 0.145 34 G HA3 0.213 4.173 3.960 -0.000 0.000 0.145 34 G C -0.654 174.133 174.900 -0.189 0.000 1.801 34 G CA 0.393 45.301 45.100 -0.321 0.000 1.033 34 G HN 0.120 nan 8.290 nan 0.000 0.495 35 K N 0.797 121.094 120.400 -0.171 0.000 2.414 35 K HA 0.677 4.997 4.320 -0.000 0.000 0.251 35 K C 0.083 176.627 176.600 -0.093 0.000 1.037 35 K CA -0.189 56.039 56.287 -0.098 0.000 0.980 35 K CB 1.193 33.656 32.500 -0.062 0.000 1.280 35 K HN 0.545 nan 8.250 nan 0.000 0.451 36 A N 1.705 124.479 122.820 -0.078 0.000 2.583 36 A HA 0.197 4.517 4.320 -0.000 0.000 0.231 36 A C 1.025 178.580 177.584 -0.048 0.000 1.065 36 A CA 0.553 52.552 52.037 -0.063 0.000 0.760 36 A CB -0.000 18.976 19.000 -0.041 0.000 1.001 36 A HN 0.832 nan 8.150 nan 0.000 0.509 37 V N -3.137 116.750 119.914 -0.046 0.000 3.161 37 V HA 0.224 4.344 4.120 -0.000 0.000 0.228 37 V C -2.078 173.997 176.094 -0.032 0.000 1.415 37 V CA 0.085 62.362 62.300 -0.037 0.000 1.285 37 V CB -1.303 30.495 31.823 -0.041 0.000 1.100 37 V HN 0.700 nan 8.190 nan 0.000 0.478 38 P HA -0.224 nan 4.420 nan 0.000 0.050 38 P C 0.439 177.719 177.300 -0.032 0.000 0.586 38 P CA 1.813 64.894 63.100 -0.032 0.000 1.053 38 P CB -0.959 30.720 31.700 -0.036 0.000 1.820 39 A N 2.473 125.275 122.820 -0.030 0.000 2.958 39 A HA 0.292 4.612 4.320 -0.000 0.000 0.247 39 A C 0.960 178.530 177.584 -0.023 0.000 1.679 39 A CA 0.190 52.209 52.037 -0.030 0.000 1.345 39 A CB -0.736 18.242 19.000 -0.035 0.000 1.013 39 A HN 0.450 nan 8.150 nan 0.000 0.641 40 T N -2.784 111.751 114.554 -0.032 0.000 2.758 40 T HA 0.482 4.832 4.350 -0.000 0.000 0.285 40 T C 0.799 175.468 174.700 -0.051 0.000 0.981 40 T CA -0.745 61.334 62.100 -0.036 0.000 0.965 40 T CB 1.614 70.457 68.868 -0.041 0.000 0.927 40 T HN 0.228 nan 8.240 nan 0.000 0.448 41 K N 1.867 122.246 120.400 -0.035 0.000 2.261 41 K HA -0.315 4.005 4.320 -0.000 0.000 0.198 41 K C 2.108 178.648 176.600 -0.100 0.000 0.749 41 K CA 2.237 58.500 56.287 -0.041 0.000 1.080 41 K CB -0.763 31.714 32.500 -0.038 0.000 1.044 41 K HN 0.597 nan 8.250 nan 0.000 0.617 42 K N 0.483 120.784 120.400 -0.166 0.000 1.988 42 K HA -0.214 4.106 4.320 -0.000 0.000 0.231 42 K C 1.713 177.999 176.600 -0.524 0.000 1.044 42 K CA 2.331 58.402 56.287 -0.361 0.000 1.013 42 K CB -1.029 31.288 32.500 -0.306 0.000 0.736 42 K HN 0.442 nan 8.250 nan 0.000 0.446 43 N N 0.875 119.379 118.700 -0.327 0.000 2.192 43 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 43 N C 2.148 177.661 175.510 0.005 0.000 1.013 43 N CA 1.437 54.375 53.050 -0.187 0.000 0.863 43 N CB -0.410 38.032 38.487 -0.074 0.000 0.990 43 N HN 0.286 nan 8.380 nan 0.000 0.430 44 I N 2.080 122.669 120.570 0.032 0.000 2.032 44 I HA -0.265 3.905 4.170 -0.000 0.000 0.231 44 I C 2.342 178.679 176.117 0.366 0.000 1.035 44 I CA 1.295 62.725 61.300 0.217 0.000 1.312 44 I CB -0.486 37.595 38.000 0.135 0.000 1.041 44 I HN -0.003 nan 8.210 nan 0.000 0.390 45 E N 0.708 121.016 120.200 0.180 0.000 2.197 45 E HA -0.257 4.093 4.350 -0.000 0.000 0.205 45 E C 2.066 178.786 176.600 0.200 0.000 1.029 45 E CA 1.649 58.131 56.400 0.137 0.000 0.828 45 E CB -0.485 29.291 29.700 0.127 0.000 0.737 45 E HN 0.420 nan 8.360 nan 0.000 0.464 46 F N 0.433 120.390 119.950 0.010 0.000 2.333 46 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 46 F C 2.155 177.944 175.800 -0.019 0.000 1.083 46 F CA 0.585 58.580 58.000 -0.008 0.000 1.395 46 F CB -0.970 38.051 39.000 0.034 0.000 1.056 46 F HN 0.096 nan 8.300 nan 0.000 0.529 47 F N 0.100 120.166 119.950 0.193 0.000 2.335 47 F HA 0.054 4.581 4.527 -0.000 0.000 0.296 47 F C 2.036 177.875 175.800 0.066 0.000 1.091 47 F CA 0.862 58.923 58.000 0.101 0.000 1.399 47 F CB -1.058 37.984 39.000 0.069 0.000 1.067 47 F HN -0.052 nan 8.300 nan 0.000 0.520 48 E N 1.056 120.313 120.200 -1.571 0.000 2.097 48 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 48 E C 2.404 178.718 176.600 -0.477 0.000 1.000 48 E CA 1.380 57.058 56.400 -1.204 0.000 0.804 48 E CB -0.382 28.905 29.700 -0.689 0.000 0.740 48 E HN 0.557 nan 8.360 nan 0.000 0.454 49 A N 1.166 123.806 122.820 -0.300 0.000 1.978 49 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 49 A C 2.085 179.598 177.584 -0.119 0.000 1.170 49 A CA 1.503 53.438 52.037 -0.170 0.000 0.636 49 A CB -0.498 18.410 19.000 -0.153 0.000 0.810 49 A HN 0.134 nan 8.150 nan 0.000 0.448 50 R N -1.245 119.198 120.500 -0.096 0.000 2.280 50 R HA 0.017 4.357 4.340 -0.000 0.000 0.207 50 R C 1.959 178.263 176.300 0.006 0.000 1.043 50 R CA 1.076 57.168 56.100 -0.013 0.000 1.006 50 R CB -0.047 30.291 30.300 0.063 0.000 0.885 50 R HN 0.530 nan 8.270 nan 0.000 0.467 51 R N -1.670 118.809 120.500 -0.036 0.000 2.215 51 R HA 0.244 4.584 4.340 -0.000 0.000 0.190 51 R C 1.992 178.277 176.300 -0.025 0.000 0.968 51 R CA 0.631 56.738 56.100 0.012 0.000 1.122 51 R CB 0.059 30.428 30.300 0.114 0.000 1.151 51 R HN 0.092 nan 8.270 nan 0.000 0.582 52 A N 1.330 124.102 122.820 -0.081 0.000 2.076 52 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 52 A C 1.569 179.126 177.584 -0.045 0.000 1.160 52 A CA 1.412 53.411 52.037 -0.063 0.000 0.653 52 A CB -0.305 18.639 19.000 -0.095 0.000 0.801 52 A HN 0.308 nan 8.150 nan 0.000 0.455 53 E N -0.959 119.212 120.200 -0.049 0.000 2.481 53 E HA 0.072 4.421 4.350 -0.000 0.000 0.195 53 E C -0.144 176.443 176.600 -0.022 0.000 1.047 53 E CA -0.236 56.142 56.400 -0.037 0.000 0.867 53 E CB 0.064 29.738 29.700 -0.043 0.000 0.858 53 E HN 0.347 nan 8.360 nan 0.000 0.513 54 L N 0.554 121.768 121.223 -0.014 0.000 2.375 54 L HA 0.204 4.544 4.340 -0.000 0.000 0.268 54 L C 1.023 177.892 176.870 -0.002 0.000 1.058 54 L CA 0.528 55.365 54.840 -0.004 0.000 0.803 54 L CB 1.531 43.593 42.059 0.006 0.000 1.212 54 L HN 0.171 nan 8.230 nan 0.000 0.451 55 E N 0.862 121.058 120.200 -0.006 0.000 1.065 55 E HA -0.103 4.247 4.350 -0.000 0.000 0.202 55 E C 0.763 177.358 176.600 -0.007 0.000 0.902 55 E CA 0.709 57.105 56.400 -0.006 0.000 0.809 55 E CB -0.730 28.968 29.700 -0.004 0.000 4.927 55 E HN 0.587 nan 8.360 nan 0.000 0.555 56 A N 1.629 124.446 122.820 -0.006 0.000 2.186 56 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 56 A C 1.891 179.471 177.584 -0.007 0.000 1.159 56 A CA 1.729 53.763 52.037 -0.005 0.000 0.680 56 A CB -0.400 18.598 19.000 -0.004 0.000 0.787 56 A HN 0.169 nan 8.150 nan 0.000 0.467 57 K N -0.604 119.791 120.400 -0.009 0.000 2.026 57 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 57 K C 1.659 178.248 176.600 -0.018 0.000 1.048 57 K CA 1.050 57.330 56.287 -0.013 0.000 0.929 57 K CB -0.679 31.811 32.500 -0.017 0.000 0.713 57 K HN 0.378 nan 8.250 nan 0.000 0.439 58 L N 0.119 121.330 121.223 -0.020 0.000 2.187 58 L HA -0.143 4.197 4.340 -0.000 0.000 0.213 58 L C 1.812 178.674 176.870 -0.015 0.000 1.100 58 L CA 1.765 56.591 54.840 -0.023 0.000 0.765 58 L CB -0.546 41.501 42.059 -0.019 0.000 0.904 58 L HN 0.213 nan 8.230 nan 0.000 0.437 59 A N -1.541 121.274 122.820 -0.009 0.000 1.887 59 A HA -0.043 4.277 4.320 -0.000 0.000 0.210 59 A C 2.264 179.846 177.584 -0.003 0.000 1.221 59 A CA 0.917 52.952 52.037 -0.005 0.000 0.635 59 A CB -0.459 18.539 19.000 -0.003 0.000 0.881 59 A HN 0.409 nan 8.150 nan 0.000 0.456 60 E N 0.178 120.376 120.200 -0.003 0.000 2.045 60 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 60 E C 2.078 178.679 176.600 0.001 0.000 0.968 60 E CA 1.390 57.790 56.400 0.000 0.000 0.813 60 E CB -0.398 29.302 29.700 0.000 0.000 0.780 60 E HN 0.151 nan 8.360 nan 0.000 0.455 61 V N 2.353 122.267 119.914 -0.001 0.000 2.282 61 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 61 V C 2.843 178.940 176.094 0.004 0.000 1.057 61 V CA 1.828 64.131 62.300 0.004 0.000 1.032 61 V CB -0.619 31.205 31.823 0.001 0.000 0.645 61 V HN 0.324 nan 8.190 nan 0.000 0.447 62 L N -0.276 120.940 121.223 -0.011 0.000 2.043 62 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 62 L C 2.528 179.398 176.870 -0.000 0.000 1.075 62 L CA 1.984 56.814 54.840 -0.018 0.000 0.752 62 L CB -0.490 41.552 42.059 -0.028 0.000 0.891 62 L HN 0.400 nan 8.230 nan 0.000 0.432 63 A N -0.566 122.256 122.820 0.003 0.000 1.930 63 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 63 A C 2.148 179.741 177.584 0.015 0.000 1.175 63 A CA 1.387 53.429 52.037 0.009 0.000 0.627 63 A CB -0.700 18.305 19.000 0.008 0.000 0.815 63 A HN 0.496 nan 8.150 nan 0.000 0.443 64 A N -1.548 121.282 122.820 0.017 0.000 2.261 64 A HA 0.512 4.832 4.320 -0.000 0.000 0.208 64 A C 1.339 178.941 177.584 0.030 0.000 1.223 64 A CA 1.192 53.241 52.037 0.021 0.000 0.833 64 A CB -0.603 18.408 19.000 0.018 0.000 0.830 64 A HN 1.266 nan 8.150 nan 0.000 0.483 65 A N -1.039 121.802 122.820 0.035 0.000 2.736 65 A HA 0.194 4.514 4.320 -0.000 0.000 0.222 65 A C 1.182 178.790 177.584 0.040 0.000 1.267 65 A CA 0.532 52.597 52.037 0.048 0.000 1.026 65 A CB -0.268 18.787 19.000 0.091 0.000 1.281 65 A HN 0.453 nan 8.150 nan 0.000 0.577 66 N N 0.902 119.618 118.700 0.027 0.000 2.395 66 N HA 0.106 4.846 4.740 -0.000 0.000 0.175 66 N C 1.503 177.035 175.510 0.036 0.000 1.029 66 N CA 1.419 54.481 53.050 0.020 0.000 0.897 66 N CB -0.121 38.373 38.487 0.010 0.000 0.991 66 N HN 0.273 nan 8.380 nan 0.000 0.441 67 A N 0.693 123.535 122.820 0.036 0.000 2.259 67 A HA -0.053 4.267 4.320 -0.000 0.000 0.212 67 A C 2.029 179.644 177.584 0.051 0.000 1.178 67 A CA 0.366 52.426 52.037 0.038 0.000 0.734 67 A CB -0.569 18.449 19.000 0.030 0.000 0.774 67 A HN 0.164 nan 8.150 nan 0.000 0.481 68 R N 0.003 120.544 120.500 0.070 0.000 2.122 68 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 68 R C 2.374 178.737 176.300 0.104 0.000 1.129 68 R CA 1.878 58.044 56.100 0.109 0.000 0.925 68 R CB -1.217 29.175 30.300 0.153 0.000 0.850 68 R HN 0.523 nan 8.270 nan 0.000 0.431 69 A N 1.440 124.328 122.820 0.113 0.000 2.076 69 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 69 A C 1.776 179.398 177.584 0.063 0.000 1.160 69 A CA 1.526 53.627 52.037 0.105 0.000 0.653 69 A CB -0.173 18.903 19.000 0.127 0.000 0.801 69 A HN 0.376 nan 8.150 nan 0.000 0.455 70 E N 0.143 120.374 120.200 0.052 0.000 2.166 70 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 70 E C 1.585 178.196 176.600 0.019 0.000 0.967 70 E CA 0.768 57.188 56.400 0.034 0.000 0.840 70 E CB -0.363 29.357 29.700 0.033 0.000 0.795 70 E HN 0.645 nan 8.360 nan 0.000 0.470 71 K N 0.671 121.083 120.400 0.019 0.000 2.217 71 K HA 0.100 4.420 4.320 -0.000 0.000 0.202 71 K C 1.094 177.682 176.600 -0.020 0.000 1.051 71 K CA 0.521 56.810 56.287 0.003 0.000 0.952 71 K CB 0.495 33.001 32.500 0.009 0.000 0.736 71 K HN 0.048 nan 8.250 nan 0.000 0.453 72 I N 1.154 121.707 120.570 -0.029 0.000 2.563 72 I HA 0.081 4.251 4.170 -0.000 0.000 0.276 72 I C -0.531 175.555 176.117 -0.052 0.000 1.074 72 I CA -0.205 61.052 61.300 -0.072 0.000 1.124 72 I CB 0.376 38.275 38.000 -0.167 0.000 1.225 72 I HN 0.226 nan 8.210 nan 0.000 0.482 73 N N 4.106 122.786 118.700 -0.033 0.000 2.340 73 N HA 0.151 4.891 4.740 -0.000 0.000 0.287 73 N C 1.295 176.796 175.510 -0.015 0.000 0.834 73 N CA 0.226 53.267 53.050 -0.014 0.000 0.906 73 N CB 0.022 38.514 38.487 0.007 0.000 1.857 73 N HN 0.286 nan 8.380 nan 0.000 1.030 74 A N 1.220 124.033 122.820 -0.013 0.000 2.248 74 A HA 0.185 4.505 4.320 -0.000 0.000 0.210 74 A C 0.906 178.478 177.584 -0.019 0.000 1.174 74 A CA -0.040 51.990 52.037 -0.011 0.000 0.750 74 A CB -0.798 18.198 19.000 -0.008 0.000 0.780 74 A HN 0.421 nan 8.150 nan 0.000 0.478 75 L N 0.940 122.145 121.223 -0.030 0.000 2.685 75 L HA -0.134 4.206 4.340 -0.000 0.000 0.305 75 L C 0.243 177.095 176.870 -0.030 0.000 1.258 75 L CA 0.118 54.934 54.840 -0.039 0.000 0.876 75 L CB 0.280 42.302 42.059 -0.062 0.000 1.124 75 L HN 0.520 nan 8.230 nan 0.000 0.507 76 E N 1.946 122.129 120.200 -0.029 0.000 2.398 76 E HA 0.083 4.433 4.350 -0.000 0.000 0.263 76 E C -0.116 176.470 176.600 -0.024 0.000 1.046 76 E CA -0.359 56.028 56.400 -0.022 0.000 0.908 76 E CB 0.261 29.949 29.700 -0.020 0.000 0.963 76 E HN 0.519 nan 8.360 nan 0.000 0.431 77 T N 0.900 115.444 114.554 -0.016 0.000 2.849 77 T HA -0.015 4.335 4.350 -0.000 0.000 0.289 77 T C 0.280 174.968 174.700 -0.021 0.000 1.010 77 T CA -0.438 61.653 62.100 -0.014 0.000 1.161 77 T CB 0.089 68.954 68.868 -0.006 0.000 0.989 77 T HN 0.168 nan 8.240 nan 0.000 0.523 78 V N 4.948 124.846 119.914 -0.027 0.000 2.403 78 V HA 0.075 4.195 4.120 -0.000 0.000 0.265 78 V C 1.016 177.095 176.094 -0.024 0.000 1.034 78 V CA 0.205 62.483 62.300 -0.036 0.000 1.036 78 V CB 0.075 31.864 31.823 -0.057 0.000 1.032 78 V HN 1.042 nan 8.190 nan 0.000 0.478 79 T N 7.084 121.626 114.554 -0.020 0.000 3.465 79 T HA 0.450 4.800 4.350 -0.000 0.000 0.323 79 T C 0.186 174.879 174.700 -0.012 0.000 1.774 79 T CA 0.040 62.133 62.100 -0.011 0.000 1.348 79 T CB -0.504 68.359 68.868 -0.009 0.000 1.147 79 T HN 0.421 nan 8.240 nan 0.000 0.778 80 I N 2.459 123.022 120.570 -0.013 0.000 2.442 80 I HA 0.389 4.559 4.170 -0.000 0.000 0.279 80 I C 0.794 176.913 176.117 0.004 0.000 1.081 80 I CA -0.930 60.364 61.300 -0.010 0.000 1.197 80 I CB 0.552 38.540 38.000 -0.020 0.000 1.394 80 I HN 0.392 nan 8.210 nan 0.000 0.488 81 A N 3.535 126.359 122.820 0.007 0.000 2.546 81 A HA 0.069 4.389 4.320 -0.000 0.000 0.243 81 A C 0.874 178.475 177.584 0.027 0.000 1.063 81 A CA 0.235 52.283 52.037 0.018 0.000 0.757 81 A CB 0.327 19.332 19.000 0.009 0.000 0.991 81 A HN 0.628 nan 8.150 nan 0.000 0.503 82 S N 2.330 118.058 115.700 0.047 0.000 2.577 82 S HA 0.206 4.676 4.470 -0.000 0.000 0.239 82 S C 0.173 174.829 174.600 0.093 0.000 1.236 82 S CA -0.407 57.832 58.200 0.065 0.000 1.233 82 S CB -0.950 62.296 63.200 0.076 0.000 0.908 82 S HN 0.644 nan 8.310 nan 0.000 0.493 83 K N 0.797 121.237 120.400 0.066 0.000 3.257 83 K HA -0.176 4.144 4.320 -0.000 0.000 0.270 83 K C 0.091 176.791 176.600 0.168 0.000 0.984 83 K CA 0.768 57.092 56.287 0.063 0.000 0.739 83 K CB -2.144 30.413 32.500 0.094 0.000 1.351 83 K HN 0.685 nan 8.250 nan 0.000 0.463 84 A N 0.483 123.371 122.820 0.113 0.000 2.522 84 A HA 0.485 4.805 4.320 -0.000 0.000 0.256 84 A C 1.098 178.788 177.584 0.177 0.000 1.086 84 A CA 1.072 53.194 52.037 0.140 0.000 0.763 84 A CB 0.443 19.491 19.000 0.080 0.000 1.024 84 A HN 0.739 nan 8.150 nan 0.000 0.502 85 G N 0.650 109.636 108.800 0.311 0.000 2.696 85 G HA2 0.445 4.405 3.960 -0.000 0.000 0.151 85 G HA3 0.445 4.405 3.960 -0.000 0.000 0.151 85 G C -0.842 174.266 174.900 0.346 0.000 1.197 85 G CA 0.200 45.537 45.100 0.395 0.000 1.053 85 G HN 0.627 nan 8.290 nan 0.000 0.546 86 D N 0.574 121.240 120.400 0.444 0.000 2.735 86 D HA -0.155 4.485 4.640 -0.000 0.000 0.235 86 D C 0.819 177.156 176.300 0.061 0.000 1.175 86 D CA 1.664 55.717 54.000 0.088 0.000 0.683 86 D CB -0.695 39.981 40.800 -0.207 0.000 1.008 86 D HN 0.878 nan 8.370 nan 0.000 0.416 87 E N -1.364 118.888 120.200 0.087 0.000 2.971 87 E HA -0.327 4.023 4.350 -0.000 0.000 0.271 87 E C 0.946 177.570 176.600 0.040 0.000 1.053 87 E CA 1.517 57.948 56.400 0.052 0.000 0.817 87 E CB -0.975 28.744 29.700 0.031 0.000 1.410 87 E HN 0.884 nan 8.360 nan 0.000 0.445 88 G N -1.437 107.394 108.800 0.052 0.000 2.321 88 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.174 88 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.174 88 G C 0.184 175.105 174.900 0.035 0.000 1.008 88 G CA 0.129 45.253 45.100 0.039 0.000 0.739 88 G HN 0.135 nan 8.290 nan 0.000 0.502 89 K N -0.973 119.450 120.400 0.038 0.000 1.932 89 K HA 0.932 5.252 4.320 -0.000 0.000 0.262 89 K C -0.491 176.149 176.600 0.067 0.000 0.987 89 K CA -0.404 55.894 56.287 0.019 0.000 1.217 89 K CB 0.712 33.187 32.500 -0.041 0.000 2.659 89 K HN 0.099 nan 8.250 nan 0.000 0.982 90 L N -1.150 120.099 121.223 0.043 0.000 2.357 90 L HA 0.323 4.663 4.340 -0.000 0.000 0.244 90 L C -0.063 176.876 176.870 0.116 0.000 1.115 90 L CA -0.260 54.676 54.840 0.159 0.000 0.919 90 L CB 1.176 43.305 42.059 0.115 0.000 1.532 90 L HN 0.519 nan 8.230 nan 0.000 0.416 91 F N -0.944 119.014 119.950 0.013 0.000 2.658 91 F HA 0.396 4.923 4.527 -0.000 0.000 0.293 91 F C 1.335 177.143 175.800 0.014 0.000 0.986 91 F CA -0.159 57.848 58.000 0.012 0.000 1.182 91 F CB -0.383 38.622 39.000 0.010 0.000 0.965 91 F HN 0.425 nan 8.300 nan 0.000 0.659 92 G N 0.750 109.682 108.800 0.219 0.000 2.491 92 G HA2 0.269 4.229 3.960 -0.000 0.000 0.238 92 G HA3 0.269 4.229 3.960 -0.000 0.000 0.238 92 G C -0.187 174.766 174.900 0.089 0.000 1.277 92 G CA -0.144 45.031 45.100 0.125 0.000 0.851 92 G HN 0.094 nan 8.290 nan 0.000 0.573 93 S N 1.207 116.949 115.700 0.069 0.000 2.430 93 S HA 0.303 4.773 4.470 -0.000 0.000 0.289 93 S C 0.154 174.790 174.600 0.060 0.000 1.143 93 S CA -0.448 57.785 58.200 0.056 0.000 1.067 93 S CB 0.643 63.870 63.200 0.045 0.000 0.964 93 S HN 0.348 nan 8.310 nan 0.000 0.485 94 I N 4.037 124.650 120.570 0.070 0.000 2.306 94 I HA 0.417 4.587 4.170 -0.000 0.000 0.288 94 I C 0.988 177.163 176.117 0.098 0.000 1.036 94 I CA 0.146 61.504 61.300 0.096 0.000 1.221 94 I CB 0.348 38.434 38.000 0.143 0.000 1.385 94 I HN 0.822 nan 8.210 nan 0.000 0.472 95 G N 4.435 113.288 108.800 0.088 0.000 2.736 95 G HA2 0.084 4.044 3.960 -0.000 0.000 0.152 95 G HA3 0.084 4.044 3.960 -0.000 0.000 0.152 95 G C 0.771 175.720 174.900 0.081 0.000 1.537 95 G CA 0.745 45.894 45.100 0.081 0.000 0.861 95 G HN 0.403 nan 8.290 nan 0.000 0.736 96 T N -1.031 113.558 114.554 0.058 0.000 3.085 96 T HA 0.167 4.517 4.350 -0.000 0.000 0.241 96 T C 2.106 176.832 174.700 0.044 0.000 0.988 96 T CA 0.947 63.079 62.100 0.053 0.000 1.117 96 T CB 0.262 69.155 68.868 0.042 0.000 0.978 96 T HN 0.277 nan 8.240 nan 0.000 0.454 97 R N 2.150 122.671 120.500 0.035 0.000 2.109 97 R HA -0.151 4.189 4.340 -0.000 0.000 0.227 97 R C 1.916 178.225 176.300 0.015 0.000 1.132 97 R CA 2.508 58.624 56.100 0.026 0.000 0.907 97 R CB -0.769 29.544 30.300 0.023 0.000 0.825 97 R HN 0.379 nan 8.270 nan 0.000 0.432 98 D N 0.759 121.163 120.400 0.007 0.000 2.228 98 D HA -0.187 4.453 4.640 -0.000 0.000 0.203 98 D C 1.958 178.224 176.300 -0.056 0.000 0.988 98 D CA 1.153 55.142 54.000 -0.018 0.000 0.864 98 D CB -0.132 40.659 40.800 -0.015 0.000 0.928 98 D HN 0.315 nan 8.370 nan 0.000 0.469 99 I N 1.694 122.234 120.570 -0.050 0.000 2.113 99 I HA -0.189 3.981 4.170 -0.000 0.000 0.238 99 I C 2.725 178.835 176.117 -0.011 0.000 1.070 99 I CA 0.974 62.227 61.300 -0.078 0.000 1.332 99 I CB -1.525 36.477 38.000 0.004 0.000 1.044 99 I HN -0.054 nan 8.210 nan 0.000 0.402 100 A N 0.515 123.368 122.820 0.056 0.000 1.878 100 A HA -0.194 4.126 4.320 -0.000 0.000 0.213 100 A C 2.005 179.608 177.584 0.033 0.000 1.192 100 A CA 1.478 53.577 52.037 0.103 0.000 0.619 100 A CB -0.883 18.211 19.000 0.156 0.000 0.837 100 A HN 0.419 nan 8.150 nan 0.000 0.446 101 D N 0.228 120.640 120.400 0.019 0.000 2.389 101 D HA 0.028 4.668 4.640 -0.000 0.000 0.221 101 D C 1.493 177.782 176.300 -0.018 0.000 0.974 101 D CA 0.942 54.944 54.000 0.004 0.000 0.923 101 D CB -0.122 40.681 40.800 0.006 0.000 0.892 101 D HN 0.337 nan 8.370 nan 0.000 0.518 102 A N -0.341 122.457 122.820 -0.036 0.000 2.235 102 A HA 0.080 4.400 4.320 -0.000 0.000 0.208 102 A C 2.106 179.653 177.584 -0.062 0.000 1.172 102 A CA 1.028 53.032 52.037 -0.054 0.000 0.786 102 A CB -0.430 18.522 19.000 -0.079 0.000 0.804 102 A HN 0.302 nan 8.150 nan 0.000 0.479 103 V N -4.378 115.500 119.914 -0.062 0.000 2.949 103 V HA 0.073 4.193 4.120 -0.000 0.000 0.245 103 V C 1.717 177.785 176.094 -0.045 0.000 1.086 103 V CA 1.797 64.054 62.300 -0.072 0.000 1.097 103 V CB -0.860 30.905 31.823 -0.096 0.000 0.762 103 V HN 0.316 nan 8.190 nan 0.000 0.470 104 T N 0.945 115.483 114.554 -0.028 0.000 3.393 104 T HA 0.471 4.821 4.350 -0.000 0.000 0.248 104 T C 1.255 175.944 174.700 -0.018 0.000 0.992 104 T CA 0.628 62.717 62.100 -0.019 0.000 0.929 104 T CB -0.586 68.277 68.868 -0.009 0.000 1.065 104 T HN 0.699 nan 8.240 nan 0.000 0.597 105 A N -0.354 122.452 122.820 -0.024 0.000 2.238 105 A HA 0.677 4.997 4.320 -0.000 0.000 0.208 105 A C 1.958 179.531 177.584 -0.019 0.000 1.177 105 A CA 0.709 52.734 52.037 -0.020 0.000 0.804 105 A CB -0.189 18.796 19.000 -0.024 0.000 0.823 105 A HN 0.660 nan 8.150 nan 0.000 0.482 106 A N -3.271 119.538 122.820 -0.019 0.000 2.010 106 A HA 0.549 4.869 4.320 -0.000 0.000 0.193 106 A C 1.370 178.945 177.584 -0.015 0.000 1.659 106 A CA 1.266 53.292 52.037 -0.017 0.000 1.175 106 A CB 0.033 19.021 19.000 -0.020 0.000 1.301 106 A HN 1.375 nan 8.150 nan 0.000 0.448 107 G N -0.539 108.252 108.800 -0.015 0.000 4.460 107 G HA2 0.281 4.241 3.960 -0.000 0.000 0.182 107 G HA3 0.281 4.241 3.960 -0.000 0.000 0.182 107 G C 0.418 175.311 174.900 -0.011 0.000 1.512 107 G CA 0.617 45.710 45.100 -0.012 0.000 0.856 107 G HN 1.506 nan 8.290 nan 0.000 0.289 108 V N 0.731 120.636 119.914 -0.015 0.000 2.992 108 V HA 0.421 4.541 4.120 -0.000 0.000 0.294 108 V C -0.171 175.918 176.094 -0.009 0.000 1.254 108 V CA 0.458 62.750 62.300 -0.013 0.000 1.359 108 V CB 0.666 32.474 31.823 -0.025 0.000 0.914 108 V HN 0.581 nan 8.190 nan 0.000 0.519 109 E N 1.913 122.116 120.200 0.004 0.000 2.369 109 E HA 0.808 5.158 4.350 -0.000 0.000 0.270 109 E C -0.410 176.217 176.600 0.044 0.000 0.909 109 E CA -0.572 55.838 56.400 0.018 0.000 0.775 109 E CB 2.407 32.117 29.700 0.016 0.000 1.270 109 E HN 0.967 nan 8.360 nan 0.000 0.445 110 V N -2.271 117.687 119.914 0.072 0.000 3.087 110 V HA 0.971 5.091 4.120 -0.000 0.000 0.311 110 V C -1.216 174.936 176.094 0.096 0.000 1.333 110 V CA -1.021 61.363 62.300 0.139 0.000 1.054 110 V CB 1.418 33.431 31.823 0.316 0.000 1.123 110 V HN 0.697 nan 8.190 nan 0.000 0.473 111 A N 0.196 123.070 122.820 0.091 0.000 2.319 111 A HA 0.672 4.992 4.320 -0.000 0.000 0.310 111 A C 0.551 178.142 177.584 0.012 0.000 1.152 111 A CA -0.122 51.928 52.037 0.023 0.000 0.783 111 A CB 1.337 20.321 19.000 -0.026 0.000 1.184 111 A HN 1.231 nan 8.150 nan 0.000 0.474 112 K N 1.388 121.802 120.400 0.023 0.000 2.442 112 K HA -0.142 4.178 4.320 -0.000 0.000 0.200 112 K C 1.003 177.595 176.600 -0.014 0.000 1.045 112 K CA 2.329 58.630 56.287 0.023 0.000 0.937 112 K CB -0.227 32.289 32.500 0.026 0.000 0.757 112 K HN 0.546 nan 8.250 nan 0.000 0.474 113 S N -0.285 115.389 115.700 -0.043 0.000 2.650 113 S HA 0.070 4.540 4.470 -0.000 0.000 0.219 113 S C 0.744 175.276 174.600 -0.115 0.000 0.960 113 S CA 0.045 58.208 58.200 -0.061 0.000 0.925 113 S CB -0.112 63.054 63.200 -0.057 0.000 0.775 113 S HN 0.528 nan 8.310 nan 0.000 0.525 114 E N 1.113 121.199 120.200 -0.189 0.000 2.526 114 E HA 0.148 4.498 4.350 -0.000 0.000 0.208 114 E C 0.220 176.636 176.600 -0.308 0.000 0.997 114 E CA -0.203 55.999 56.400 -0.330 0.000 0.961 114 E CB 0.860 30.182 29.700 -0.630 0.000 1.030 114 E HN 0.570 nan 8.360 nan 0.000 0.483 115 V N 0.504 120.333 119.914 -0.141 0.000 2.901 115 V HA 0.121 4.241 4.120 -0.000 0.000 0.307 115 V C 0.264 176.363 176.094 0.008 0.000 1.084 115 V CA -0.285 62.004 62.300 -0.019 0.000 1.184 115 V CB 0.745 32.601 31.823 0.055 0.000 0.941 115 V HN 0.145 nan 8.190 nan 0.000 0.493 116 R N 3.630 124.169 120.500 0.064 0.000 2.415 116 R HA 0.676 5.016 4.340 -0.000 0.000 0.292 116 R C -2.005 174.343 176.300 0.081 0.000 1.295 116 R CA -0.628 55.516 56.100 0.072 0.000 1.137 116 R CB 0.615 30.973 30.300 0.096 0.000 1.135 116 R HN 0.809 nan 8.270 nan 0.000 0.560 117 L N 5.512 126.774 121.223 0.065 0.000 2.752 117 L HA 0.349 4.689 4.340 -0.000 0.000 0.257 117 L C -1.847 175.046 176.870 0.038 0.000 0.968 117 L CA -1.021 53.852 54.840 0.055 0.000 0.953 117 L CB 1.708 43.811 42.059 0.075 0.000 1.286 117 L HN 0.438 nan 8.230 nan 0.000 0.443 118 P HA -0.094 nan 4.420 nan 0.000 0.208 118 P C 0.352 177.662 177.300 0.016 0.000 1.189 118 P CA 0.953 64.065 63.100 0.021 0.000 0.931 118 P CB 0.161 31.870 31.700 0.014 0.000 0.783 119 N N 0.135 118.839 118.700 0.007 0.000 2.441 119 N HA 0.080 4.820 4.740 -0.000 0.000 0.251 119 N C 0.398 175.911 175.510 0.004 0.000 1.242 119 N CA 0.477 53.528 53.050 0.001 0.000 0.898 119 N CB 0.130 38.611 38.487 -0.010 0.000 1.100 119 N HN 0.027 nan 8.380 nan 0.000 0.443 120 G N 0.534 109.337 108.800 0.006 0.000 2.594 120 G HA2 0.268 4.228 3.960 -0.000 0.000 0.243 120 G HA3 0.268 4.228 3.960 -0.000 0.000 0.243 120 G C -0.253 174.643 174.900 -0.007 0.000 1.229 120 G CA -0.474 44.635 45.100 0.014 0.000 0.843 120 G HN 0.401 nan 8.290 nan 0.000 0.578 121 V N 2.171 122.083 119.914 -0.004 0.000 2.488 121 V HA 0.101 4.221 4.120 -0.000 0.000 0.277 121 V C 0.445 176.512 176.094 -0.044 0.000 1.046 121 V CA -0.750 61.503 62.300 -0.078 0.000 0.986 121 V CB 0.883 32.614 31.823 -0.154 0.000 0.989 121 V HN 0.466 nan 8.190 nan 0.000 0.475 122 L N 5.983 127.168 121.223 -0.064 0.000 2.540 122 L HA 0.108 4.448 4.340 -0.000 0.000 0.276 122 L C 1.264 178.126 176.870 -0.014 0.000 1.212 122 L CA 0.687 55.507 54.840 -0.033 0.000 0.893 122 L CB -0.254 41.782 42.059 -0.038 0.000 1.138 122 L HN 0.528 nan 8.230 nan 0.000 0.491 123 R N 2.636 123.141 120.500 0.008 0.000 3.572 123 R HA 0.081 4.421 4.340 -0.000 0.000 0.186 123 R C 0.017 176.336 176.300 0.032 0.000 1.727 123 R CA -0.026 56.093 56.100 0.031 0.000 1.267 123 R CB -0.967 29.348 30.300 0.026 0.000 1.318 123 R HN 0.699 nan 8.270 nan 0.000 0.718 124 T N -1.588 112.987 114.554 0.034 0.000 2.849 124 T HA 0.178 4.528 4.350 -0.000 0.000 0.272 124 T C 1.138 175.872 174.700 0.057 0.000 1.046 124 T CA -0.470 61.651 62.100 0.034 0.000 0.983 124 T CB 1.325 70.202 68.868 0.014 0.000 1.721 124 T HN 0.289 nan 8.240 nan 0.000 0.594 125 T N -1.349 113.235 114.554 0.051 0.000 3.046 125 T HA 0.342 4.692 4.350 -0.000 0.000 0.270 125 T C 0.962 175.695 174.700 0.054 0.000 0.920 125 T CA 0.451 62.585 62.100 0.057 0.000 0.874 125 T CB -0.647 68.249 68.868 0.047 0.000 1.214 125 T HN 0.677 nan 8.240 nan 0.000 0.536 126 G N 0.705 109.532 108.800 0.045 0.000 2.590 126 G HA2 0.193 4.153 3.960 -0.000 0.000 0.276 126 G HA3 0.193 4.153 3.960 -0.000 0.000 0.276 126 G C -0.172 174.764 174.900 0.060 0.000 1.337 126 G CA -0.535 44.589 45.100 0.040 0.000 1.030 126 G HN 0.514 nan 8.290 nan 0.000 0.534 127 E N 0.336 120.565 120.200 0.049 0.000 2.214 127 E HA -0.093 4.257 4.350 -0.000 0.000 0.291 127 E C 0.007 176.666 176.600 0.099 0.000 1.137 127 E CA -0.288 56.150 56.400 0.063 0.000 1.175 127 E CB -0.520 29.205 29.700 0.041 0.000 1.071 127 E HN 0.446 nan 8.360 nan 0.000 0.467 128 H N 3.507 122.586 119.070 0.015 0.000 3.226 128 H HA -0.037 4.519 4.556 -0.000 0.000 0.260 128 H C -0.608 174.733 175.328 0.022 0.000 0.967 128 H CA 0.408 56.468 56.048 0.019 0.000 1.435 128 H CB -0.087 29.688 29.762 0.021 0.000 1.533 128 H HN 0.436 nan 8.280 nan 0.000 0.525 129 E N 3.767 124.098 120.200 0.220 0.000 2.338 129 E HA 0.263 4.613 4.350 -0.000 0.000 0.272 129 E C -0.434 176.336 176.600 0.284 0.000 1.029 129 E CA -0.472 56.037 56.400 0.183 0.000 0.872 129 E CB 1.384 31.132 29.700 0.080 0.000 1.015 129 E HN 0.253 nan 8.360 nan 0.000 0.417 130 V N 2.987 123.022 119.914 0.202 0.000 2.380 130 V HA 0.070 4.190 4.120 -0.000 0.000 0.272 130 V C -0.291 175.913 176.094 0.184 0.000 1.011 130 V CA -0.771 61.650 62.300 0.202 0.000 0.826 130 V CB 1.169 33.069 31.823 0.128 0.000 1.040 130 V HN 0.743 nan 8.190 nan 0.000 0.441 131 S N 4.083 119.890 115.700 0.178 0.000 3.530 131 S HA 0.354 4.824 4.470 -0.000 0.000 0.279 131 S C -0.192 174.563 174.600 0.258 0.000 1.280 131 S CA -0.337 57.974 58.200 0.184 0.000 0.946 131 S CB -0.459 62.817 63.200 0.127 0.000 1.501 131 S HN 0.403 nan 8.310 nan 0.000 0.498 132 F N 2.723 122.722 119.950 0.082 0.000 2.604 132 F HA 0.037 4.564 4.527 -0.000 0.000 0.393 132 F C 1.040 176.904 175.800 0.106 0.000 1.043 132 F CA 0.326 58.370 58.000 0.073 0.000 1.227 132 F CB 0.358 39.389 39.000 0.052 0.000 1.016 132 F HN 0.678 nan 8.300 nan 0.000 0.556 133 Q N 6.212 125.920 119.800 -0.153 0.000 2.849 133 Q HA 0.253 4.593 4.340 -0.000 0.000 0.289 133 Q C 0.462 176.308 176.000 -0.257 0.000 1.012 133 Q CA -0.305 55.452 55.803 -0.077 0.000 0.899 133 Q CB 0.870 29.620 28.738 0.020 0.000 1.235 133 Q HN 0.792 nan 8.270 nan 0.000 0.457 134 V N 2.470 122.209 119.914 -0.291 0.000 2.237 134 V HA -0.093 4.027 4.120 -0.000 0.000 0.245 134 V C 0.004 175.960 176.094 -0.229 0.000 1.046 134 V CA 1.844 63.963 62.300 -0.302 0.000 1.007 134 V CB -0.063 31.668 31.823 -0.153 0.000 0.638 134 V HN 0.807 nan 8.190 nan 0.000 0.445 135 H N -2.425 116.525 119.070 -0.200 0.000 2.980 135 H HA 0.382 4.938 4.556 -0.000 0.000 0.367 135 H C 1.041 176.179 175.328 -0.317 0.000 1.206 135 H CA -0.249 55.681 56.048 -0.197 0.000 1.126 135 H CB 2.185 31.849 29.762 -0.162 0.000 1.838 135 H HN 0.107 nan 8.280 nan 0.000 0.552 136 S N 0.968 116.621 115.700 -0.078 0.000 2.359 136 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 136 S C 1.745 176.067 174.600 -0.463 0.000 1.035 136 S CA 1.741 59.819 58.200 -0.203 0.000 1.018 136 S CB -0.108 63.053 63.200 -0.066 0.000 0.876 136 S HN 0.604 nan 8.310 nan 0.000 0.448 137 E N 0.768 120.766 120.200 -0.337 0.000 2.130 137 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 137 E C 0.403 176.748 176.600 -0.424 0.000 0.998 137 E CA 0.931 57.157 56.400 -0.290 0.000 0.806 137 E CB 0.053 29.625 29.700 -0.213 0.000 0.738 137 E HN 0.447 nan 8.360 nan 0.000 0.459 138 V N -1.822 117.764 119.914 -0.547 0.000 2.686 138 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 138 V C -0.683 175.070 176.094 -0.568 0.000 1.065 138 V CA -1.085 60.928 62.300 -0.479 0.000 0.894 138 V CB 1.206 32.947 31.823 -0.137 0.000 1.004 138 V HN -0.036 nan 8.190 nan 0.000 0.424 139 F N 2.690 122.678 119.950 0.063 0.000 2.541 139 F HA 1.023 5.550 4.527 -0.000 0.000 0.331 139 F C 0.644 176.503 175.800 0.098 0.000 1.057 139 F CA -0.197 57.845 58.000 0.071 0.000 0.975 139 F CB 1.861 40.895 39.000 0.056 0.000 1.246 139 F HN 0.946 nan 8.300 nan 0.000 0.484 140 A N 0.738 123.752 122.820 0.323 0.000 2.507 140 A HA 0.958 5.278 4.320 -0.000 0.000 0.284 140 A C -1.537 176.182 177.584 0.226 0.000 1.281 140 A CA -0.950 51.241 52.037 0.258 0.000 0.744 140 A CB 1.650 20.833 19.000 0.305 0.000 1.332 140 A HN 0.642 nan 8.150 nan 0.000 0.454 141 K N -0.651 119.839 120.400 0.151 0.000 2.513 141 K HA 0.670 4.990 4.320 -0.000 0.000 0.251 141 K C -1.292 175.334 176.600 0.043 0.000 0.939 141 K CA -0.267 56.084 56.287 0.107 0.000 0.793 141 K CB 2.177 34.721 32.500 0.074 0.000 1.241 141 K HN 0.577 nan 8.250 nan 0.000 0.431 142 V N 2.362 122.302 119.914 0.042 0.000 3.160 142 V HA 0.653 4.773 4.120 -0.000 0.000 0.310 142 V C -0.525 175.578 176.094 0.016 0.000 1.181 142 V CA -1.071 61.214 62.300 -0.025 0.000 1.047 142 V CB 1.961 33.725 31.823 -0.097 0.000 1.068 142 V HN 0.818 nan 8.190 nan 0.000 0.441 143 I N -1.151 119.412 120.570 -0.012 0.000 3.174 143 I HA 0.988 5.158 4.170 -0.000 0.000 0.313 143 I C -1.440 174.654 176.117 -0.037 0.000 1.155 143 I CA -1.059 60.252 61.300 0.017 0.000 0.977 143 I CB 2.496 40.510 38.000 0.023 0.000 1.248 143 I HN 0.349 nan 8.210 nan 0.000 0.453 144 V N 1.971 121.877 119.914 -0.013 0.000 3.048 144 V HA 0.580 4.700 4.120 -0.000 0.000 0.303 144 V C -1.202 174.915 176.094 0.038 0.000 1.214 144 V CA -0.430 61.825 62.300 -0.075 0.000 0.984 144 V CB 2.208 33.807 31.823 -0.374 0.000 1.054 144 V HN 0.896 nan 8.190 nan 0.000 0.430 145 N N 0.700 119.412 118.700 0.019 0.000 2.331 145 N HA 0.767 5.507 4.740 -0.000 0.000 0.280 145 N C -1.451 174.080 175.510 0.034 0.000 1.155 145 N CA -0.301 52.775 53.050 0.043 0.000 0.822 145 N CB 2.410 40.914 38.487 0.028 0.000 1.619 145 N HN 0.422 nan 8.380 nan 0.000 0.476 146 V N 1.455 121.396 119.914 0.045 0.000 2.732 146 V HA 0.709 4.829 4.120 -0.000 0.000 0.310 146 V C -0.215 175.897 176.094 0.030 0.000 1.053 146 V CA -0.548 61.776 62.300 0.040 0.000 0.957 146 V CB 1.711 33.567 31.823 0.056 0.000 1.018 146 V HN 0.442 nan 8.190 nan 0.000 0.452 147 V N 0.906 120.833 119.914 0.023 0.000 3.158 147 V HA 0.881 5.001 4.120 -0.000 0.000 0.311 147 V C 0.030 176.132 176.094 0.013 0.000 1.181 147 V CA -0.919 61.390 62.300 0.015 0.000 1.054 147 V CB 1.990 33.817 31.823 0.007 0.000 1.085 147 V HN 1.014 nan 8.190 nan 0.000 0.446 148 A N 1.106 123.931 122.820 0.007 0.000 2.303 148 A HA 0.878 5.198 4.320 -0.000 0.000 0.317 148 A C -0.243 177.332 177.584 -0.015 0.000 1.149 148 A CA -0.319 51.718 52.037 0.000 0.000 0.822 148 A CB 0.661 19.663 19.000 0.004 0.000 1.131 148 A HN 1.004 nan 8.150 nan 0.000 0.493 149 E N 0.000 120.181 120.200 -0.032 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 149 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440