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 2uum_1_U DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS 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 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.127 0.000 1.302 2 K N 2.573 122.916 120.400 -0.095 0.000 2.300 2 K HA 0.558 4.878 4.320 -0.000 0.000 0.264 2 K C -1.155 175.391 176.600 -0.089 0.000 1.083 2 K CA 0.001 56.240 56.287 -0.079 0.000 0.958 2 K CB 0.854 33.313 32.500 -0.068 0.000 1.318 2 K HN 0.642 nan 8.250 nan 0.000 0.448 3 T N 0.817 115.322 114.554 -0.082 0.000 2.896 3 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 3 T C -2.224 172.427 174.700 -0.081 0.000 1.108 3 T CA -2.018 60.033 62.100 -0.083 0.000 1.004 3 T CB 1.648 70.461 68.868 -0.092 0.000 1.159 3 T HN 0.155 nan 8.240 nan 0.000 0.499 4 P HA 0.009 nan 4.420 nan 0.000 0.215 4 P C 1.818 179.051 177.300 -0.112 0.000 1.157 4 P CA 0.929 63.968 63.100 -0.100 0.000 0.868 4 P CB -0.020 31.604 31.700 -0.126 0.000 0.788 5 L N -0.938 120.202 121.223 -0.139 0.000 1.994 5 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 5 L C 2.625 179.449 176.870 -0.078 0.000 1.071 5 L CA 2.506 57.276 54.840 -0.117 0.000 0.745 5 L CB -1.916 40.070 42.059 -0.120 0.000 0.892 5 L HN 0.164 nan 8.230 nan 0.000 0.431 6 T N -3.472 111.038 114.554 -0.073 0.000 2.951 6 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 6 T C 1.625 176.292 174.700 -0.056 0.000 1.073 6 T CA 0.751 62.815 62.100 -0.060 0.000 1.134 6 T CB -0.102 68.729 68.868 -0.061 0.000 0.884 6 T HN 0.300 nan 8.240 nan 0.000 0.479 7 E N 1.300 121.465 120.200 -0.058 0.000 2.047 7 E HA -0.001 4.348 4.350 -0.000 0.000 0.191 7 E C 2.720 179.293 176.600 -0.045 0.000 0.987 7 E CA 1.003 57.373 56.400 -0.049 0.000 0.799 7 E CB -0.435 29.237 29.700 -0.047 0.000 0.752 7 E HN 0.674 nan 8.360 nan 0.000 0.449 8 A N 1.378 124.167 122.820 -0.051 0.000 1.881 8 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 8 A C 2.581 180.140 177.584 -0.041 0.000 1.215 8 A CA 2.122 54.132 52.037 -0.046 0.000 0.648 8 A CB -1.100 17.867 19.000 -0.055 0.000 0.832 8 A HN 0.144 nan 8.150 nan 0.000 0.455 9 V N -0.198 119.689 119.914 -0.044 0.000 2.332 9 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 9 V C 2.790 178.857 176.094 -0.045 0.000 1.055 9 V CA 2.409 64.682 62.300 -0.045 0.000 1.038 9 V CB -0.922 30.874 31.823 -0.045 0.000 0.651 9 V HN 0.585 nan 8.190 nan 0.000 0.450 10 S N -0.084 115.590 115.700 -0.043 0.000 2.368 10 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 10 S C 2.000 176.579 174.600 -0.035 0.000 1.030 10 S CA 1.580 59.756 58.200 -0.040 0.000 0.999 10 S CB -0.216 62.961 63.200 -0.038 0.000 0.844 10 S HN 0.434 nan 8.310 nan 0.000 0.459 11 V N 2.293 122.188 119.914 -0.031 0.000 2.261 11 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 11 V C 2.705 178.784 176.094 -0.025 0.000 1.047 11 V CA 1.640 63.925 62.300 -0.025 0.000 1.015 11 V CB -1.519 30.292 31.823 -0.020 0.000 0.642 11 V HN 0.523 nan 8.190 nan 0.000 0.446 12 A N 0.448 123.251 122.820 -0.028 0.000 1.884 12 A HA -0.393 3.927 4.320 -0.000 0.000 0.219 12 A C 2.080 179.637 177.584 -0.046 0.000 1.197 12 A CA 2.678 54.697 52.037 -0.030 0.000 0.637 12 A CB -0.968 18.012 19.000 -0.034 0.000 0.827 12 A HN 0.593 nan 8.150 nan 0.000 0.450 13 D N -0.423 119.944 120.400 -0.055 0.000 2.117 13 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 13 D C 2.323 178.594 176.300 -0.048 0.000 0.987 13 D CA 1.958 55.920 54.000 -0.064 0.000 0.829 13 D CB -0.157 40.606 40.800 -0.063 0.000 0.961 13 D HN 0.512 nan 8.370 nan 0.000 0.460 14 S N -0.905 114.773 115.700 -0.036 0.000 2.447 14 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 14 S C 1.667 176.254 174.600 -0.022 0.000 1.006 14 S CA 0.658 58.841 58.200 -0.028 0.000 0.957 14 S CB -0.326 62.860 63.200 -0.023 0.000 0.773 14 S HN 0.329 nan 8.310 nan 0.000 0.507 15 Q N 0.498 120.286 119.800 -0.021 0.000 2.319 15 Q HA 0.367 4.707 4.340 -0.000 0.000 0.202 15 Q C 1.082 177.076 176.000 -0.011 0.000 0.896 15 Q CA 0.181 55.977 55.803 -0.012 0.000 0.942 15 Q CB 0.240 28.975 28.738 -0.005 0.000 1.083 15 Q HN 0.703 nan 8.270 nan 0.000 0.510 16 G N 1.880 110.664 108.800 -0.027 0.000 2.249 16 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.273 16 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.273 16 G C -0.269 174.615 174.900 -0.026 0.000 1.036 16 G CA 0.213 45.291 45.100 -0.036 0.000 0.824 16 G HN 0.204 nan 8.290 nan 0.000 0.504 17 R N -1.293 119.192 120.500 -0.025 0.000 2.532 17 R HA 0.597 4.937 4.340 -0.000 0.000 0.295 17 R C 0.174 176.468 176.300 -0.010 0.000 0.968 17 R CA -0.927 55.192 56.100 0.032 0.000 0.916 17 R CB 0.897 31.224 30.300 0.046 0.000 1.124 17 R HN 0.090 nan 8.270 nan 0.000 0.463 18 F N 1.928 121.872 119.950 -0.011 0.000 2.545 18 F HA 0.026 4.552 4.527 -0.000 0.000 0.348 18 F C 0.968 176.759 175.800 -0.016 0.000 1.163 18 F CA 0.119 58.111 58.000 -0.013 0.000 1.331 18 F CB 0.337 39.330 39.000 -0.011 0.000 1.138 18 F HN 0.179 nan 8.300 nan 0.000 0.602 19 L N 2.227 123.546 121.223 0.160 0.000 2.467 19 L HA 0.232 4.572 4.340 -0.000 0.000 0.270 19 L C 0.459 177.378 176.870 0.081 0.000 1.205 19 L CA -0.011 54.876 54.840 0.079 0.000 0.828 19 L CB 0.300 42.383 42.059 0.040 0.000 1.101 19 L HN 0.796 nan 8.230 nan 0.000 0.479 20 S N -1.110 114.611 115.700 0.036 0.000 2.851 20 S HA 0.304 4.774 4.470 -0.000 0.000 0.313 20 S C 0.854 175.452 174.600 -0.003 0.000 1.163 20 S CA -0.094 58.119 58.200 0.021 0.000 0.850 20 S CB 1.140 64.355 63.200 0.025 0.000 1.245 20 S HN 0.652 nan 8.310 nan 0.000 0.558 21 S N 0.625 116.325 115.700 -0.001 0.000 2.392 21 S HA -0.180 4.290 4.470 -0.000 0.000 0.232 21 S C 1.696 176.289 174.600 -0.012 0.000 1.041 21 S CA 2.139 60.336 58.200 -0.005 0.000 1.026 21 S CB -1.848 61.363 63.200 0.019 0.000 0.845 21 S HN 0.774 nan 8.310 nan 0.000 0.465 22 T N 2.463 117.016 114.554 -0.003 0.000 2.635 22 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 22 T C 1.743 176.428 174.700 -0.025 0.000 1.040 22 T CA 2.016 64.113 62.100 -0.004 0.000 1.156 22 T CB -0.588 68.280 68.868 0.000 0.000 0.863 22 T HN 0.613 nan 8.240 nan 0.000 0.430 23 E N 0.625 120.804 120.200 -0.034 0.000 2.150 23 E HA 0.042 4.391 4.350 -0.000 0.000 0.193 23 E C 2.140 178.679 176.600 -0.101 0.000 0.985 23 E CA 0.569 56.937 56.400 -0.052 0.000 0.814 23 E CB -0.329 29.349 29.700 -0.037 0.000 0.752 23 E HN 0.487 nan 8.360 nan 0.000 0.466 24 I N 0.685 121.173 120.570 -0.137 0.000 2.252 24 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 24 I C 2.207 178.081 176.117 -0.404 0.000 1.102 24 I CA 1.222 62.344 61.300 -0.296 0.000 1.385 24 I CB -0.339 37.473 38.000 -0.313 0.000 1.064 24 I HN 0.173 nan 8.210 nan 0.000 0.414 25 Q N 0.291 119.989 119.800 -0.169 0.000 2.096 25 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 25 Q C 2.409 178.423 176.000 0.024 0.000 0.982 25 Q CA 1.594 57.401 55.803 0.008 0.000 0.850 25 Q CB -0.126 28.661 28.738 0.083 0.000 0.901 25 Q HN 0.369 nan 8.270 nan 0.000 0.422 26 V N 0.857 120.751 119.914 -0.033 0.000 2.287 26 V HA -0.329 3.790 4.120 -0.000 0.000 0.248 26 V C 2.251 178.301 176.094 -0.073 0.000 1.053 26 V CA 1.913 64.190 62.300 -0.039 0.000 1.027 26 V CB -1.084 30.704 31.823 -0.058 0.000 0.646 26 V HN 0.439 nan 8.190 nan 0.000 0.447 27 A N -0.427 122.322 122.820 -0.119 0.000 1.902 27 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 27 A C 2.050 179.662 177.584 0.048 0.000 1.181 27 A CA 1.771 53.713 52.037 -0.159 0.000 0.623 27 A CB -0.676 18.298 19.000 -0.044 0.000 0.818 27 A HN 0.430 nan 8.150 nan 0.000 0.443 28 F N 0.503 120.526 119.950 0.121 0.000 2.095 28 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 28 F C 2.683 178.528 175.800 0.074 0.000 1.104 28 F CA 0.614 58.703 58.000 0.149 0.000 1.232 28 F CB -1.431 37.626 39.000 0.094 0.000 0.987 28 F HN 0.263 nan 8.300 nan 0.000 0.475 29 G N -0.399 108.532 108.800 0.219 0.000 2.553 29 G HA2 -0.399 3.560 3.960 -0.000 0.000 0.218 29 G HA3 -0.399 3.560 3.960 -0.000 0.000 0.218 29 G C 1.795 176.712 174.900 0.029 0.000 1.195 29 G CA 1.448 46.603 45.100 0.092 0.000 0.779 29 G HN 0.269 nan 8.290 nan 0.000 0.577 30 R N 0.017 120.469 120.500 -0.080 0.000 2.083 30 R HA -0.027 4.313 4.340 -0.000 0.000 0.237 30 R C 2.319 178.529 176.300 -0.150 0.000 1.137 30 R CA 1.642 57.622 56.100 -0.200 0.000 0.951 30 R CB -0.916 29.120 30.300 -0.441 0.000 0.851 30 R HN 0.345 nan 8.270 nan 0.000 0.434 31 F N 1.098 121.101 119.950 0.089 0.000 2.293 31 F HA 0.014 4.541 4.527 -0.000 0.000 0.300 31 F C 2.511 178.352 175.800 0.068 0.000 1.086 31 F CA 1.324 59.374 58.000 0.084 0.000 1.375 31 F CB -0.482 38.587 39.000 0.115 0.000 1.045 31 F HN 0.109 nan 8.300 nan 0.000 0.516 32 R N 0.912 121.542 120.500 0.217 0.000 2.093 32 R HA -0.136 4.204 4.340 -0.000 0.000 0.224 32 R C 2.004 178.356 176.300 0.087 0.000 1.101 32 R CA 1.401 57.579 56.100 0.129 0.000 0.979 32 R CB -0.704 29.648 30.300 0.087 0.000 0.877 32 R HN 0.248 nan 8.270 nan 0.000 0.441 33 Q N 0.788 120.629 119.800 0.068 0.000 2.170 33 Q HA 0.008 4.348 4.340 -0.000 0.000 0.203 33 Q C 1.891 177.924 176.000 0.056 0.000 0.976 33 Q CA 2.063 57.893 55.803 0.045 0.000 0.858 33 Q CB -0.355 28.398 28.738 0.024 0.000 0.907 33 Q HN 0.432 nan 8.270 nan 0.000 0.433 34 A N 0.409 123.274 122.820 0.075 0.000 1.940 34 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 34 A C 2.296 179.928 177.584 0.081 0.000 1.176 34 A CA 2.460 54.547 52.037 0.085 0.000 0.631 34 A CB -1.220 17.859 19.000 0.131 0.000 0.814 34 A HN 0.493 nan 8.150 nan 0.000 0.446 35 K N -0.407 120.042 120.400 0.081 0.000 2.000 35 K HA -0.061 4.259 4.320 -0.000 0.000 0.218 35 K C 2.489 179.117 176.600 0.047 0.000 1.053 35 K CA 2.597 58.920 56.287 0.060 0.000 0.946 35 K CB -1.676 30.854 32.500 0.050 0.000 0.723 35 K HN 1.068 nan 8.250 nan 0.000 0.446 36 A N 0.806 123.650 122.820 0.040 0.000 1.859 36 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 36 A C 2.886 180.492 177.584 0.036 0.000 1.198 36 A CA 2.564 54.620 52.037 0.030 0.000 0.629 36 A CB -1.521 17.491 19.000 0.022 0.000 0.830 36 A HN 0.889 nan 8.150 nan 0.000 0.446 37 G N -0.263 108.566 108.800 0.048 0.000 2.553 37 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 37 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 37 G C 1.382 176.316 174.900 0.057 0.000 1.195 37 G CA 1.416 46.554 45.100 0.064 0.000 0.779 37 G HN 0.339 nan 8.290 nan 0.000 0.577 38 L N 1.310 122.567 121.223 0.056 0.000 2.012 38 L HA -0.088 4.251 4.340 -0.000 0.000 0.210 38 L C 2.735 179.631 176.870 0.043 0.000 1.073 38 L CA 2.133 57.005 54.840 0.053 0.000 0.748 38 L CB -1.232 40.860 42.059 0.055 0.000 0.891 38 L HN 0.576 nan 8.230 nan 0.000 0.431 39 E N -0.179 120.043 120.200 0.037 0.000 2.085 39 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 39 E C 2.076 178.690 176.600 0.024 0.000 0.994 39 E CA 1.496 57.913 56.400 0.029 0.000 0.801 39 E CB 0.077 29.792 29.700 0.025 0.000 0.743 39 E HN 0.391 nan 8.360 nan 0.000 0.453 40 A N 1.556 124.388 122.820 0.020 0.000 1.902 40 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 40 A C 2.490 180.083 177.584 0.014 0.000 1.181 40 A CA 2.024 54.063 52.037 0.003 0.000 0.623 40 A CB -0.841 18.154 19.000 -0.007 0.000 0.818 40 A HN 0.453 nan 8.150 nan 0.000 0.443 41 A N -0.287 122.553 122.820 0.033 0.000 1.883 41 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 41 A C 2.107 179.714 177.584 0.038 0.000 1.186 41 A CA 2.171 54.233 52.037 0.041 0.000 0.624 41 A CB -0.539 18.496 19.000 0.058 0.000 0.822 41 A HN 0.525 nan 8.150 nan 0.000 0.444 42 K N -0.592 119.830 120.400 0.037 0.000 2.020 42 K HA -0.181 4.138 4.320 -0.000 0.000 0.212 42 K C 2.262 178.881 176.600 0.032 0.000 1.050 42 K CA 1.612 57.920 56.287 0.035 0.000 0.929 42 K CB -0.367 32.152 32.500 0.032 0.000 0.714 42 K HN 0.455 nan 8.250 nan 0.000 0.443 43 A N 0.693 123.530 122.820 0.028 0.000 1.902 43 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 43 A C 2.110 179.716 177.584 0.037 0.000 1.181 43 A CA 1.311 53.365 52.037 0.030 0.000 0.623 43 A CB -0.604 18.411 19.000 0.024 0.000 0.818 43 A HN 0.235 nan 8.150 nan 0.000 0.443 44 L N -0.806 120.437 121.223 0.033 0.000 2.017 44 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 44 L C 2.831 179.728 176.870 0.046 0.000 1.073 44 L CA 1.844 56.711 54.840 0.045 0.000 0.745 44 L CB -1.007 41.074 42.059 0.037 0.000 0.894 44 L HN 0.341 nan 8.230 nan 0.000 0.432 45 T N -0.882 113.695 114.554 0.038 0.000 2.699 45 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 45 T C 2.079 176.802 174.700 0.038 0.000 1.036 45 T CA 1.844 63.965 62.100 0.036 0.000 1.147 45 T CB -0.299 68.592 68.868 0.037 0.000 0.862 45 T HN 0.524 nan 8.240 nan 0.000 0.446 46 S N 0.952 116.675 115.700 0.038 0.000 2.428 46 S HA 0.015 4.484 4.470 -0.000 0.000 0.230 46 S C 1.679 176.302 174.600 0.039 0.000 1.014 46 S CA 0.664 58.885 58.200 0.036 0.000 0.957 46 S CB -0.221 62.998 63.200 0.032 0.000 0.784 46 S HN 0.458 nan 8.310 nan 0.000 0.499 47 K N 0.991 121.419 120.400 0.048 0.000 2.417 47 K HA 0.409 4.729 4.320 -0.000 0.000 0.196 47 K C 1.999 178.636 176.600 0.062 0.000 1.023 47 K CA 0.328 56.649 56.287 0.056 0.000 1.122 47 K CB -0.088 32.453 32.500 0.069 0.000 0.850 47 K HN 0.446 nan 8.250 nan 0.000 0.521 48 A N 2.519 125.370 122.820 0.053 0.000 1.873 48 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 48 A C 1.599 179.212 177.584 0.048 0.000 1.269 48 A CA 2.346 54.413 52.037 0.050 0.000 0.671 48 A CB -0.630 18.393 19.000 0.038 0.000 0.842 48 A HN 0.250 nan 8.150 nan 0.000 0.460 49 D N -0.818 119.604 120.400 0.037 0.000 2.116 49 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 49 D C 2.347 178.666 176.300 0.032 0.000 0.998 49 D CA 1.815 55.832 54.000 0.028 0.000 0.836 49 D CB -0.617 40.196 40.800 0.022 0.000 0.951 49 D HN 0.490 nan 8.370 nan 0.000 0.449 50 S N -0.078 115.650 115.700 0.045 0.000 2.348 50 S HA -0.115 4.354 4.470 -0.000 0.000 0.221 50 S C 2.238 176.892 174.600 0.091 0.000 1.033 50 S CA 0.733 58.968 58.200 0.058 0.000 1.010 50 S CB -0.425 62.814 63.200 0.064 0.000 0.891 50 S HN 0.200 nan 8.310 nan 0.000 0.442 51 L N 0.836 122.132 121.223 0.122 0.000 2.042 51 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 51 L C 2.484 179.426 176.870 0.121 0.000 1.076 51 L CA 1.516 56.475 54.840 0.199 0.000 0.749 51 L CB -0.580 41.584 42.059 0.176 0.000 0.893 51 L HN 0.400 nan 8.230 nan 0.000 0.432 52 I N -0.868 119.733 120.570 0.052 0.000 2.142 52 I HA -0.277 3.892 4.170 -0.000 0.000 0.240 52 I C 2.638 178.702 176.117 -0.087 0.000 1.078 52 I CA 1.471 62.767 61.300 -0.006 0.000 1.343 52 I CB -0.381 37.620 38.000 0.001 0.000 1.046 52 I HN 0.213 nan 8.210 nan 0.000 0.405 53 S N 1.124 116.782 115.700 -0.070 0.000 2.353 53 S HA -0.173 4.297 4.470 -0.000 0.000 0.222 53 S C 2.204 176.671 174.600 -0.222 0.000 1.035 53 S CA 1.387 59.522 58.200 -0.110 0.000 1.025 53 S CB -1.297 61.870 63.200 -0.055 0.000 0.902 53 S HN 0.622 nan 8.310 nan 0.000 0.440 54 G N 1.717 110.387 108.800 -0.217 0.000 2.469 54 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 54 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 54 G C 1.574 175.743 174.900 -1.218 0.000 1.150 54 G CA 1.175 45.982 45.100 -0.489 0.000 0.763 54 G HN 0.646 nan 8.290 nan 0.000 0.561 55 A N 1.177 123.427 122.820 -0.949 0.000 1.855 55 A HA 0.308 4.628 4.320 -0.000 0.000 0.215 55 A C 2.888 180.125 177.584 -0.578 0.000 1.191 55 A CA 2.352 53.919 52.037 -0.785 0.000 0.613 55 A CB -1.030 17.850 19.000 -0.200 0.000 0.829 55 A HN 0.933 nan 8.150 nan 0.000 0.442 56 A N -1.047 121.476 122.820 -0.496 0.000 1.903 56 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 56 A C 2.165 179.148 177.584 -1.001 0.000 1.191 56 A CA 2.467 54.079 52.037 -0.709 0.000 0.638 56 A CB -0.656 18.040 19.000 -0.507 0.000 0.823 56 A HN 0.513 nan 8.150 nan 0.000 0.451 57 Q N -0.406 119.030 119.800 -0.606 0.000 2.061 57 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 57 Q C 2.194 177.988 176.000 -0.344 0.000 0.984 57 Q CA 2.317 57.900 55.803 -0.366 0.000 0.846 57 Q CB -0.818 27.786 28.738 -0.224 0.000 0.902 57 Q HN 0.597 nan 8.270 nan 0.000 0.421 58 A N -0.690 121.879 122.820 -0.419 0.000 1.917 58 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 58 A C 2.289 179.753 177.584 -0.200 0.000 1.182 58 A CA 1.883 53.758 52.037 -0.269 0.000 0.633 58 A CB -0.875 17.960 19.000 -0.274 0.000 0.819 58 A HN 0.269 nan 8.150 nan 0.000 0.448 59 V N -1.234 118.511 119.914 -0.283 0.000 2.270 59 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 59 V C 2.404 178.447 176.094 -0.086 0.000 1.043 59 V CA 1.918 64.135 62.300 -0.137 0.000 1.014 59 V CB -1.226 30.437 31.823 -0.268 0.000 0.645 59 V HN 0.644 nan 8.190 nan 0.000 0.447 60 Y N 1.074 121.282 120.300 -0.153 0.000 2.256 60 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 60 Y C 2.519 178.326 175.900 -0.155 0.000 1.155 60 Y CA 0.825 58.815 58.100 -0.184 0.000 1.203 60 Y CB -1.210 37.142 38.460 -0.181 0.000 0.980 60 Y HN 0.324 nan 8.280 nan 0.000 0.530 61 N N 0.359 119.046 118.700 -0.021 0.000 2.171 61 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 61 N C 1.912 177.344 175.510 -0.129 0.000 1.021 61 N CA 1.317 54.329 53.050 -0.063 0.000 0.854 61 N CB -0.304 38.141 38.487 -0.070 0.000 0.994 61 N HN 0.303 nan 8.380 nan 0.000 0.426 62 K N -0.013 120.254 120.400 -0.222 0.000 2.148 62 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 62 K C -0.293 175.929 176.600 -0.631 0.000 1.050 62 K CA 1.015 57.011 56.287 -0.485 0.000 0.942 62 K CB 0.033 32.113 32.500 -0.699 0.000 0.724 62 K HN 0.011 nan 8.250 nan 0.000 0.446 63 F N 0.142 120.021 119.950 -0.119 0.000 2.523 63 F HA 0.350 4.877 4.527 -0.000 0.000 0.322 63 F C -2.140 173.403 175.800 -0.428 0.000 1.361 63 F CA -2.527 55.316 58.000 -0.261 0.000 1.151 63 F CB 1.583 40.300 39.000 -0.471 0.000 1.391 63 F HN -0.043 nan 8.300 nan 0.000 0.566 64 P HA -0.236 nan 4.420 nan 0.000 0.218 64 P C 1.675 178.889 177.300 -0.145 0.000 1.148 64 P CA 1.544 64.593 63.100 -0.085 0.000 0.822 64 P CB -0.230 31.463 31.700 -0.012 0.000 0.784 65 Y N -0.240 120.039 120.300 -0.034 0.000 2.298 65 Y HA -0.221 4.329 4.550 -0.000 0.000 0.287 65 Y C 1.903 177.655 175.900 -0.247 0.000 1.164 65 Y CA 1.602 59.628 58.100 -0.124 0.000 1.229 65 Y CB -2.606 35.801 38.460 -0.088 0.000 0.977 65 Y HN -0.008 nan 8.280 nan 0.000 0.538 66 T N -2.739 111.398 114.554 -0.695 0.000 3.035 66 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 66 T C 1.443 175.922 174.700 -0.368 0.000 1.109 66 T CA 1.118 62.888 62.100 -0.549 0.000 1.119 66 T CB -0.911 67.473 68.868 -0.806 0.000 0.900 66 T HN 0.628 nan 8.240 nan 0.000 0.503 67 T N -0.598 113.740 114.554 -0.361 0.000 3.107 67 T HA 0.216 4.566 4.350 -0.000 0.000 0.249 67 T C 1.284 175.841 174.700 -0.238 0.000 1.096 67 T CA 0.197 62.075 62.100 -0.370 0.000 1.012 67 T CB -0.167 68.459 68.868 -0.404 0.000 0.977 67 T HN 0.677 nan 8.240 nan 0.000 0.527 68 Q N -0.552 119.125 119.800 -0.204 0.000 1.982 68 Q HA 0.429 4.769 4.340 -0.000 0.000 0.208 68 Q C 0.245 176.155 176.000 -0.151 0.000 0.751 68 Q CA -0.374 55.340 55.803 -0.147 0.000 0.914 68 Q CB -0.024 28.648 28.738 -0.110 0.000 1.207 68 Q HN 0.330 nan 8.270 nan 0.000 0.433 69 M N 2.341 121.781 119.600 -0.266 0.000 2.228 69 M HA 0.192 4.672 4.480 -0.000 0.000 0.351 69 M C -0.063 176.160 176.300 -0.128 0.000 1.233 69 M CA -0.077 55.039 55.300 -0.306 0.000 1.129 69 M CB 0.808 32.967 32.600 -0.734 0.000 1.604 69 M HN 0.133 nan 8.290 nan 0.000 0.457 70 Q N 1.598 121.390 119.800 -0.015 0.000 2.454 70 Q HA 0.511 4.851 4.340 -0.000 0.000 0.247 70 Q C 0.331 176.452 176.000 0.202 0.000 1.028 70 Q CA 0.392 56.238 55.803 0.072 0.000 0.910 70 Q CB 0.907 29.676 28.738 0.051 0.000 1.276 70 Q HN 0.963 nan 8.270 nan 0.000 0.489 71 G N 1.600 110.517 108.800 0.195 0.000 2.697 71 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.684 71 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.684 71 G C -2.292 172.731 174.900 0.205 0.000 1.274 71 G CA -0.519 44.719 45.100 0.229 0.000 0.806 71 G HN 0.394 nan 8.290 nan 0.000 0.644 72 P HA -0.042 nan 4.420 nan 0.000 0.223 72 P C 1.316 178.661 177.300 0.076 0.000 1.151 72 P CA 1.232 64.393 63.100 0.101 0.000 0.787 72 P CB 0.017 31.781 31.700 0.107 0.000 0.788 73 N N -1.281 117.414 118.700 -0.009 0.000 2.461 73 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 73 N C 0.078 175.472 175.510 -0.193 0.000 1.134 73 N CA 0.258 53.254 53.050 -0.090 0.000 0.878 73 N CB -0.620 37.767 38.487 -0.166 0.000 0.972 73 N HN 0.187 nan 8.380 nan 0.000 0.456 74 Y N -0.267 120.096 120.300 0.104 0.000 2.675 74 Y HA 0.662 5.212 4.550 -0.000 0.000 0.328 74 Y C 0.400 176.244 175.900 -0.095 0.000 1.092 74 Y CA -1.440 56.640 58.100 -0.033 0.000 1.190 74 Y CB 1.193 39.637 38.460 -0.027 0.000 1.350 74 Y HN 0.008 nan 8.280 nan 0.000 0.525 75 A N -0.022 122.795 122.820 -0.005 0.000 3.154 75 A HA 0.613 4.933 4.320 -0.000 0.000 0.310 75 A C 0.888 178.343 177.584 -0.215 0.000 1.093 75 A CA 0.219 52.170 52.037 -0.143 0.000 1.006 75 A CB -0.988 17.861 19.000 -0.252 0.000 1.084 75 A HN 0.779 nan 8.150 nan 0.000 0.549 76 A N 0.162 122.920 122.820 -0.103 0.000 2.123 76 A HA 0.287 4.607 4.320 -0.000 0.000 0.214 76 A C 0.784 178.309 177.584 -0.099 0.000 1.152 76 A CA 1.089 53.054 52.037 -0.120 0.000 0.728 76 A CB -0.137 18.819 19.000 -0.074 0.000 0.814 76 A HN 0.627 nan 8.150 nan 0.000 0.464 77 D N -3.246 117.110 120.400 -0.073 0.000 2.553 77 D HA 0.359 4.998 4.640 -0.000 0.000 0.249 77 D C 0.653 176.915 176.300 -0.063 0.000 1.062 77 D CA -0.681 53.284 54.000 -0.057 0.000 1.085 77 D CB 0.247 41.032 40.800 -0.025 0.000 1.350 77 D HN -0.154 nan 8.370 nan 0.000 0.575 78 Q N -0.123 119.649 119.800 -0.046 0.000 2.061 78 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 78 Q C 2.022 178.006 176.000 -0.027 0.000 0.984 78 Q CA 1.932 57.712 55.803 -0.038 0.000 0.846 78 Q CB -0.199 28.523 28.738 -0.026 0.000 0.902 78 Q HN 0.552 nan 8.270 nan 0.000 0.421 79 R N -0.850 119.641 120.500 -0.017 0.000 2.096 79 R HA -0.160 4.180 4.340 -0.000 0.000 0.240 79 R C 2.057 178.353 176.300 -0.006 0.000 1.139 79 R CA 1.769 57.865 56.100 -0.006 0.000 0.952 79 R CB -0.872 29.430 30.300 0.004 0.000 0.854 79 R HN 0.446 nan 8.270 nan 0.000 0.436 80 G N 0.959 109.755 108.800 -0.008 0.000 2.421 80 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.216 80 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.216 80 G C 1.358 176.251 174.900 -0.011 0.000 1.171 80 G CA 0.761 45.858 45.100 -0.005 0.000 0.775 80 G HN 0.335 nan 8.290 nan 0.000 0.543 81 K N 0.301 120.676 120.400 -0.041 0.000 2.103 81 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 81 K C 2.122 178.740 176.600 0.031 0.000 1.048 81 K CA 1.391 57.677 56.287 -0.001 0.000 0.930 81 K CB -0.115 32.350 32.500 -0.058 0.000 0.716 81 K HN 0.173 nan 8.250 nan 0.000 0.444 82 D N 0.730 121.129 120.400 -0.001 0.000 2.097 82 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 82 D C 1.844 178.128 176.300 -0.027 0.000 0.984 82 D CA 0.981 54.973 54.000 -0.013 0.000 0.826 82 D CB 0.003 40.792 40.800 -0.018 0.000 0.973 82 D HN 0.015 nan 8.370 nan 0.000 0.460 83 K N 0.610 120.999 120.400 -0.019 0.000 2.020 83 K HA -0.142 4.177 4.320 -0.000 0.000 0.212 83 K C 2.361 178.955 176.600 -0.011 0.000 1.050 83 K CA 0.592 56.863 56.287 -0.025 0.000 0.929 83 K CB -1.152 31.346 32.500 -0.003 0.000 0.714 83 K HN 0.237 nan 8.250 nan 0.000 0.443 84 C N 0.983 120.298 119.300 0.025 0.000 2.413 84 C HA -0.088 4.372 4.460 -0.000 0.000 0.276 84 C C 2.864 177.855 174.990 0.001 0.000 1.236 84 C CA 1.256 60.296 59.018 0.035 0.000 1.735 84 C CB -1.013 26.766 27.740 0.065 0.000 2.031 84 C HN 0.541 nan 8.230 nan 0.000 0.474 85 A N 0.385 123.197 122.820 -0.014 0.000 1.902 85 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 85 A C 2.398 179.924 177.584 -0.097 0.000 1.181 85 A CA 1.798 53.807 52.037 -0.047 0.000 0.623 85 A CB -0.866 18.114 19.000 -0.033 0.000 0.818 85 A HN 0.738 nan 8.150 nan 0.000 0.443 86 R N -0.276 120.129 120.500 -0.159 0.000 2.096 86 R HA -0.229 4.111 4.340 -0.000 0.000 0.240 86 R C 1.527 177.489 176.300 -0.564 0.000 1.139 86 R CA 2.255 58.131 56.100 -0.373 0.000 0.952 86 R CB -0.510 29.566 30.300 -0.374 0.000 0.854 86 R HN 0.480 nan 8.270 nan 0.000 0.436 87 D N 0.315 120.562 120.400 -0.254 0.000 2.097 87 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 87 D C 1.945 178.394 176.300 0.248 0.000 0.989 87 D CA 1.421 55.426 54.000 0.007 0.000 0.827 87 D CB -0.244 40.768 40.800 0.354 0.000 0.966 87 D HN 0.322 nan 8.370 nan 0.000 0.456 88 I N 0.814 121.514 120.570 0.218 0.000 2.208 88 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 88 I C 2.497 178.725 176.117 0.185 0.000 1.097 88 I CA 1.336 62.777 61.300 0.234 0.000 1.363 88 I CB -0.605 37.443 38.000 0.080 0.000 1.051 88 I HN 0.041 nan 8.210 nan 0.000 0.413 89 G N 0.418 109.249 108.800 0.051 0.000 2.446 89 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 89 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 89 G C 1.453 176.445 174.900 0.154 0.000 1.168 89 G CA 0.731 45.858 45.100 0.045 0.000 0.771 89 G HN 0.199 nan 8.290 nan 0.000 0.551 90 Y N 0.215 120.536 120.300 0.035 0.000 2.053 90 Y HA -0.150 4.400 4.550 -0.000 0.000 0.277 90 Y C 2.706 178.565 175.900 -0.068 0.000 1.159 90 Y CA 0.672 58.740 58.100 -0.053 0.000 1.125 90 Y CB -1.466 36.939 38.460 -0.092 0.000 0.969 90 Y HN 0.289 nan 8.280 nan 0.000 0.492 91 Y N -0.807 119.601 120.300 0.179 0.000 2.069 91 Y HA -0.294 4.256 4.550 -0.000 0.000 0.278 91 Y C 2.566 178.505 175.900 0.065 0.000 1.175 91 Y CA 1.574 59.740 58.100 0.110 0.000 1.134 91 Y CB -0.997 37.541 38.460 0.129 0.000 0.965 91 Y HN 0.089 nan 8.280 nan 0.000 0.498 92 L N 0.440 121.800 121.223 0.228 0.000 2.012 92 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 92 L C 2.545 179.413 176.870 -0.003 0.000 1.073 92 L CA 1.911 56.824 54.840 0.121 0.000 0.748 92 L CB -0.739 41.384 42.059 0.106 0.000 0.891 92 L HN 0.130 nan 8.230 nan 0.000 0.431 93 R N -1.388 119.068 120.500 -0.073 0.000 2.083 93 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 93 R C 2.173 178.114 176.300 -0.597 0.000 1.137 93 R CA 1.991 57.899 56.100 -0.320 0.000 0.951 93 R CB -0.159 29.966 30.300 -0.291 0.000 0.851 93 R HN 0.297 nan 8.270 nan 0.000 0.434 94 M N -0.049 119.348 119.600 -0.338 0.000 2.108 94 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 94 M C 2.298 178.530 176.300 -0.114 0.000 1.066 94 M CA 1.313 56.500 55.300 -0.188 0.000 1.107 94 M CB -0.795 31.773 32.600 -0.054 0.000 1.356 94 M HN 0.095 nan 8.290 nan 0.000 0.406 95 V N 0.669 120.557 119.914 -0.044 0.000 2.427 95 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 95 V C 2.726 178.789 176.094 -0.051 0.000 1.051 95 V CA 2.161 64.458 62.300 -0.005 0.000 1.048 95 V CB -1.443 30.453 31.823 0.121 0.000 0.666 95 V HN 0.644 nan 8.190 nan 0.000 0.456 96 T N -2.038 112.474 114.554 -0.070 0.000 2.777 96 T HA -0.249 4.101 4.350 -0.000 0.000 0.266 96 T C 1.895 176.630 174.700 0.058 0.000 1.040 96 T CA 1.597 63.685 62.100 -0.020 0.000 1.141 96 T CB -0.563 68.291 68.868 -0.023 0.000 0.868 96 T HN 0.361 nan 8.240 nan 0.000 0.444 97 Y N 1.474 121.744 120.300 -0.050 0.000 2.114 97 Y HA -0.097 4.453 4.550 -0.000 0.000 0.282 97 Y C 3.315 179.118 175.900 -0.161 0.000 1.165 97 Y CA -0.234 57.827 58.100 -0.065 0.000 1.148 97 Y CB -1.617 36.834 38.460 -0.016 0.000 0.972 97 Y HN 0.359 nan 8.280 nan 0.000 0.504 98 C N -0.056 119.161 119.300 -0.139 0.000 2.393 98 C HA -0.231 4.229 4.460 -0.000 0.000 0.276 98 C C 2.948 177.670 174.990 -0.448 0.000 1.215 98 C CA 0.996 59.672 59.018 -0.569 0.000 1.743 98 C CB -1.542 25.404 27.740 -1.322 0.000 2.044 98 C HN 0.503 nan 8.230 nan 0.000 0.464 99 L N 0.500 121.591 121.223 -0.220 0.000 1.990 99 L HA -0.219 4.120 4.340 -0.000 0.000 0.213 99 L C 2.584 179.480 176.870 0.043 0.000 1.072 99 L CA 1.592 56.471 54.840 0.064 0.000 0.755 99 L CB -0.640 41.480 42.059 0.102 0.000 0.889 99 L HN 0.372 nan 8.230 nan 0.000 0.432 100 I N -0.088 120.501 120.570 0.032 0.000 2.179 100 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 100 I C 2.690 178.812 176.117 0.007 0.000 1.088 100 I CA 1.669 62.993 61.300 0.039 0.000 1.357 100 I CB -1.076 36.961 38.000 0.062 0.000 1.051 100 I HN 0.238 nan 8.210 nan 0.000 0.409 101 A N 0.194 122.998 122.820 -0.028 0.000 2.119 101 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 101 A C 1.905 179.457 177.584 -0.054 0.000 1.152 101 A CA 1.051 53.055 52.037 -0.055 0.000 0.708 101 A CB -0.712 18.238 19.000 -0.084 0.000 0.805 101 A HN 0.623 nan 8.150 nan 0.000 0.460 102 G N -2.267 106.522 108.800 -0.019 0.000 2.198 102 G HA2 0.237 4.197 3.960 -0.000 0.000 0.257 102 G HA3 0.237 4.197 3.960 -0.000 0.000 0.257 102 G C 0.605 175.537 174.900 0.054 0.000 1.042 102 G CA 0.528 45.650 45.100 0.037 0.000 0.791 102 G HN 1.917 nan 8.290 nan 0.000 0.502 103 G N -2.595 106.203 108.800 -0.004 0.000 2.451 103 G HA2 0.676 4.635 3.960 -0.000 0.000 0.292 103 G HA3 0.676 4.635 3.960 -0.000 0.000 0.292 103 G C 0.598 175.382 174.900 -0.194 0.000 1.427 103 G CA 0.776 45.873 45.100 -0.005 0.000 0.792 103 G HN 1.295 nan 8.290 nan 0.000 0.498 104 T N -1.799 112.645 114.554 -0.184 0.000 3.163 104 T HA 0.161 4.510 4.350 -0.000 0.000 0.260 104 T C 2.331 176.894 174.700 -0.229 0.000 1.156 104 T CA 1.690 63.589 62.100 -0.336 0.000 1.072 104 T CB -0.101 68.348 68.868 -0.698 0.000 0.937 104 T HN 1.216 nan 8.240 nan 0.000 0.528 105 G N 2.949 111.635 108.800 -0.190 0.000 2.553 105 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 105 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 105 G C -0.563 174.190 174.900 -0.245 0.000 1.195 105 G CA 0.978 45.970 45.100 -0.180 0.000 0.779 105 G HN 0.466 nan 8.290 nan 0.000 0.577 106 P HA -0.110 nan 4.420 nan 0.000 0.215 106 P C 2.103 179.277 177.300 -0.211 0.000 1.153 106 P CA 1.239 64.157 63.100 -0.304 0.000 0.853 106 P CB -0.143 31.560 31.700 0.004 0.000 0.788 107 M N -0.708 118.843 119.600 -0.083 0.000 2.132 107 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 107 M C 1.245 177.536 176.300 -0.014 0.000 1.065 107 M CA 1.888 57.182 55.300 -0.011 0.000 1.122 107 M CB -0.519 32.106 32.600 0.042 0.000 1.365 107 M HN -0.165 nan 8.290 nan 0.000 0.411 108 D N 0.229 120.616 120.400 -0.023 0.000 2.123 108 D HA -0.232 4.408 4.640 -0.000 0.000 0.196 108 D C 1.762 178.010 176.300 -0.087 0.000 0.992 108 D CA 1.673 55.674 54.000 0.002 0.000 0.833 108 D CB -0.232 40.567 40.800 -0.001 0.000 0.954 108 D HN 0.577 nan 8.370 nan 0.000 0.455 109 E N -1.232 118.827 120.200 -0.235 0.000 2.140 109 E HA -0.096 4.253 4.350 -0.000 0.000 0.191 109 E C 1.507 178.004 176.600 -0.172 0.000 0.973 109 E CA 0.365 56.599 56.400 -0.276 0.000 0.829 109 E CB 0.139 29.547 29.700 -0.487 0.000 0.781 109 E HN 0.213 nan 8.360 nan 0.000 0.466 110 Y N -0.403 119.869 120.300 -0.047 0.000 2.448 110 Y HA 0.159 4.709 4.550 -0.000 0.000 0.289 110 Y C 1.784 177.613 175.900 -0.119 0.000 1.114 110 Y CA 0.366 58.419 58.100 -0.078 0.000 1.235 110 Y CB 0.025 38.447 38.460 -0.062 0.000 1.045 110 Y HN 0.108 nan 8.280 nan 0.000 0.554 111 L N -1.885 119.347 121.223 0.015 0.000 2.666 111 L HA 0.112 4.452 4.340 -0.000 0.000 0.184 111 L C 1.872 178.696 176.870 -0.078 0.000 1.092 111 L CA 0.329 55.111 54.840 -0.096 0.000 0.857 111 L CB -0.163 41.766 42.059 -0.216 0.000 1.281 111 L HN -0.153 nan 8.230 nan 0.000 0.489 112 I N 1.657 122.208 120.570 -0.033 0.000 2.142 112 I HA -0.149 4.021 4.170 -0.000 0.000 0.240 112 I C 1.468 177.576 176.117 -0.014 0.000 1.078 112 I CA 1.020 62.315 61.300 -0.008 0.000 1.343 112 I CB -1.413 36.611 38.000 0.039 0.000 1.046 112 I HN 0.263 nan 8.210 nan 0.000 0.405 113 A N 0.932 123.745 122.820 -0.011 0.000 2.526 113 A HA 0.357 4.677 4.320 -0.000 0.000 0.267 113 A C 1.406 178.985 177.584 -0.008 0.000 1.095 113 A CA 0.851 52.882 52.037 -0.010 0.000 0.775 113 A CB -0.684 18.309 19.000 -0.013 0.000 1.036 113 A HN 0.828 nan 8.150 nan 0.000 0.510 114 G N 2.109 110.905 108.800 -0.006 0.000 2.195 114 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 114 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 114 G C 0.876 175.777 174.900 0.002 0.000 0.984 114 G CA 0.517 45.618 45.100 0.002 0.000 0.633 114 G HN 1.001 nan 8.290 nan 0.000 0.525 115 I N 1.861 122.424 120.570 -0.013 0.000 2.208 115 I HA -0.041 4.129 4.170 -0.000 0.000 0.245 115 I C 2.215 178.327 176.117 -0.007 0.000 1.097 115 I CA 2.534 63.822 61.300 -0.020 0.000 1.363 115 I CB -0.200 37.779 38.000 -0.035 0.000 1.051 115 I HN 0.234 nan 8.210 nan 0.000 0.413 116 D N 0.210 120.605 120.400 -0.008 0.000 2.149 116 D HA -0.211 4.429 4.640 -0.000 0.000 0.198 116 D C 2.145 178.447 176.300 0.004 0.000 0.990 116 D CA 1.271 55.266 54.000 -0.008 0.000 0.839 116 D CB -0.147 40.645 40.800 -0.013 0.000 0.948 116 D HN 0.440 nan 8.370 nan 0.000 0.460 117 E N -0.041 120.168 120.200 0.014 0.000 2.072 117 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 117 E C 2.249 178.887 176.600 0.063 0.000 0.985 117 E CA 0.309 56.724 56.400 0.025 0.000 0.801 117 E CB -0.045 29.670 29.700 0.024 0.000 0.750 117 E HN 0.285 nan 8.360 nan 0.000 0.452 118 I N 1.226 121.852 120.570 0.094 0.000 2.113 118 I HA -0.299 3.870 4.170 -0.000 0.000 0.238 118 I C 1.755 177.999 176.117 0.210 0.000 1.070 118 I CA 1.009 62.428 61.300 0.198 0.000 1.332 118 I CB -0.270 37.806 38.000 0.127 0.000 1.044 118 I HN 0.117 nan 8.210 nan 0.000 0.402 119 N N 0.391 119.149 118.700 0.096 0.000 2.223 119 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 119 N C 1.856 177.383 175.510 0.028 0.000 1.016 119 N CA 0.931 54.019 53.050 0.062 0.000 0.863 119 N CB -0.431 38.055 38.487 -0.002 0.000 0.983 119 N HN 0.309 nan 8.380 nan 0.000 0.429 120 R N 0.665 121.172 120.500 0.012 0.000 2.061 120 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 120 R C 1.734 178.016 176.300 -0.030 0.000 1.140 120 R CA 1.599 57.688 56.100 -0.018 0.000 0.940 120 R CB -0.593 29.693 30.300 -0.022 0.000 0.839 120 R HN 0.116 nan 8.270 nan 0.000 0.429 121 T N 0.486 115.021 114.554 -0.033 0.000 2.665 121 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 121 T C 1.199 175.720 174.700 -0.299 0.000 1.035 121 T CA 1.689 63.687 62.100 -0.169 0.000 1.151 121 T CB -0.228 68.510 68.868 -0.216 0.000 0.862 121 T HN 0.209 nan 8.240 nan 0.000 0.438 122 F N 0.697 120.641 119.950 -0.011 0.000 2.693 122 F HA 0.308 4.835 4.527 -0.000 0.000 0.303 122 F C 1.013 176.795 175.800 -0.030 0.000 1.097 122 F CA -0.258 57.738 58.000 -0.006 0.000 1.330 122 F CB -0.212 38.800 39.000 0.021 0.000 1.067 122 F HN 0.104 nan 8.300 nan 0.000 0.565 123 E N 0.837 121.070 120.200 0.055 0.000 2.476 123 E HA -0.222 4.128 4.350 -0.000 0.000 0.251 123 E C -0.565 175.976 176.600 -0.098 0.000 1.130 123 E CA -0.029 56.351 56.400 -0.033 0.000 0.736 123 E CB -1.456 28.218 29.700 -0.043 0.000 1.298 123 E HN 0.359 nan 8.360 nan 0.000 0.400 124 L N 0.376 121.558 121.223 -0.069 0.000 2.334 124 L HA 0.332 4.672 4.340 -0.000 0.000 0.277 124 L C 0.739 177.274 176.870 -0.558 0.000 1.075 124 L CA -0.402 54.299 54.840 -0.231 0.000 0.804 124 L CB 1.590 43.737 42.059 0.147 0.000 1.174 124 L HN -0.021 nan 8.230 nan 0.000 0.438 125 S N 2.848 117.669 115.700 -1.464 0.000 2.438 125 S HA 0.344 4.814 4.470 -0.000 0.000 0.293 125 S C -1.692 172.458 174.600 -0.750 0.000 1.141 125 S CA -1.459 56.013 58.200 -1.213 0.000 1.080 125 S CB 1.311 63.502 63.200 -1.681 0.000 0.978 125 S HN 0.359 nan 8.310 nan 0.000 0.479 126 P HA -0.089 nan 4.420 nan 0.000 0.216 126 P C 1.490 178.776 177.300 -0.024 0.000 1.150 126 P CA 1.070 64.149 63.100 -0.035 0.000 0.843 126 P CB 0.040 31.713 31.700 -0.045 0.000 0.787 127 S N -1.567 114.041 115.700 -0.153 0.000 2.380 127 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 127 S C 1.548 176.199 174.600 0.086 0.000 1.043 127 S CA 1.285 59.478 58.200 -0.012 0.000 1.038 127 S CB -1.028 62.147 63.200 -0.042 0.000 0.872 127 S HN 0.220 nan 8.310 nan 0.000 0.456 128 W N 0.842 121.923 121.300 -0.364 0.000 2.332 128 W HA -0.068 4.592 4.660 -0.000 0.000 0.321 128 W C 2.161 178.554 176.519 -0.211 0.000 1.219 128 W CA 0.329 57.425 57.345 -0.415 0.000 1.277 128 W CB -1.832 27.270 29.460 -0.596 0.000 1.161 128 W HN 0.393 nan 8.180 nan 0.000 0.476 129 Y N 0.057 120.436 120.300 0.131 0.000 2.224 129 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 129 Y C 2.537 178.387 175.900 -0.083 0.000 1.146 129 Y CA 1.411 59.479 58.100 -0.053 0.000 1.182 129 Y CB -1.285 37.069 38.460 -0.177 0.000 0.983 129 Y HN -0.144 nan 8.280 nan 0.000 0.524 130 I N -0.126 120.530 120.570 0.143 0.000 2.151 130 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 130 I C 2.498 178.688 176.117 0.121 0.000 1.080 130 I CA 1.755 63.117 61.300 0.103 0.000 1.339 130 I CB -0.301 37.768 38.000 0.116 0.000 1.039 130 I HN 0.178 nan 8.210 nan 0.000 0.409 131 E N 1.241 121.554 120.200 0.188 0.000 2.085 131 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 131 E C 2.101 178.768 176.600 0.112 0.000 0.994 131 E CA 1.819 58.323 56.400 0.172 0.000 0.801 131 E CB -0.262 29.600 29.700 0.271 0.000 0.743 131 E HN 0.444 nan 8.360 nan 0.000 0.453 132 A N 0.374 123.232 122.820 0.063 0.000 1.865 132 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 132 A C 2.364 180.004 177.584 0.094 0.000 1.191 132 A CA 1.850 53.904 52.037 0.028 0.000 0.623 132 A CB -0.910 18.078 19.000 -0.021 0.000 0.826 132 A HN 0.336 nan 8.150 nan 0.000 0.444 133 L N -1.030 120.225 121.223 0.055 0.000 2.056 133 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 133 L C 2.557 179.487 176.870 0.099 0.000 1.078 133 L CA 1.752 56.636 54.840 0.072 0.000 0.749 133 L CB -0.511 41.566 42.059 0.029 0.000 0.901 133 L HN 0.313 nan 8.230 nan 0.000 0.433 134 K N -0.620 119.835 120.400 0.092 0.000 2.074 134 K HA -0.259 4.060 4.320 -0.000 0.000 0.209 134 K C 2.162 178.799 176.600 0.061 0.000 1.048 134 K CA 1.947 58.278 56.287 0.072 0.000 0.926 134 K CB -0.331 32.212 32.500 0.072 0.000 0.713 134 K HN 0.224 nan 8.250 nan 0.000 0.444 135 Y N 1.261 121.552 120.300 -0.014 0.000 2.163 135 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 135 Y C 1.790 177.669 175.900 -0.034 0.000 1.136 135 Y CA 1.289 59.370 58.100 -0.033 0.000 1.147 135 Y CB -0.132 38.304 38.460 -0.040 0.000 0.987 135 Y HN -0.067 nan 8.280 nan 0.000 0.509 136 I N 0.464 121.129 120.570 0.159 0.000 2.163 136 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 136 I C 2.433 178.512 176.117 -0.064 0.000 1.085 136 I CA 1.746 63.106 61.300 0.100 0.000 1.347 136 I CB -0.467 37.651 38.000 0.197 0.000 1.044 136 I HN 0.203 nan 8.210 nan 0.000 0.408 137 K N 0.795 121.173 120.400 -0.037 0.000 2.020 137 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 137 K C 2.195 178.526 176.600 -0.447 0.000 1.050 137 K CA 1.879 58.084 56.287 -0.136 0.000 0.929 137 K CB -0.351 32.135 32.500 -0.023 0.000 0.714 137 K HN 0.352 nan 8.250 nan 0.000 0.443 138 A N 1.136 123.751 122.820 -0.341 0.000 2.070 138 A HA -0.119 4.200 4.320 -0.000 0.000 0.220 138 A C 1.423 178.730 177.584 -0.462 0.000 1.159 138 A CA 1.423 53.243 52.037 -0.361 0.000 0.656 138 A CB -0.117 18.707 19.000 -0.293 0.000 0.800 138 A HN 0.298 nan 8.150 nan 0.000 0.453 139 N N -1.443 116.919 118.700 -0.563 0.000 2.159 139 N HA 0.023 4.763 4.740 -0.000 0.000 0.217 139 N C 0.909 176.275 175.510 -0.240 0.000 1.223 139 N CA 0.696 53.473 53.050 -0.455 0.000 0.896 139 N CB 0.098 38.162 38.487 -0.704 0.000 1.064 139 N HN 0.824 nan 8.380 nan 0.000 0.518 140 H N -0.195 118.824 119.070 -0.086 0.000 2.462 140 H HA 0.190 4.746 4.556 -0.000 0.000 0.292 140 H C 1.461 176.779 175.328 -0.018 0.000 1.049 140 H CA 1.107 57.141 56.048 -0.023 0.000 1.334 140 H CB -0.571 29.194 29.762 0.006 0.000 1.404 140 H HN 0.091 nan 8.280 nan 0.000 0.544 141 G N 0.269 109.157 108.800 0.148 0.000 2.160 141 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 141 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 141 G C 0.029 175.048 174.900 0.198 0.000 1.008 141 G CA 0.406 45.578 45.100 0.120 0.000 0.724 141 G HN 0.462 nan 8.290 nan 0.000 0.514 142 L N 0.306 121.760 121.223 0.385 0.000 2.468 142 L HA 0.699 5.039 4.340 -0.000 0.000 0.254 142 L C 1.104 178.043 176.870 0.114 0.000 1.171 142 L CA 0.116 55.032 54.840 0.126 0.000 0.809 142 L CB 1.307 43.307 42.059 -0.099 0.000 1.155 142 L HN 0.523 nan 8.230 nan 0.000 0.473 143 S N -0.969 114.762 115.700 0.052 0.000 2.720 143 S HA 0.845 5.315 4.470 -0.000 0.000 0.287 143 S C -0.054 174.559 174.600 0.021 0.000 1.168 143 S CA -0.247 57.978 58.200 0.042 0.000 0.832 143 S CB 1.317 64.537 63.200 0.033 0.000 1.166 143 S HN 1.219 nan 8.310 nan 0.000 0.493 144 G N 1.343 110.153 108.800 0.017 0.000 2.578 144 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.284 144 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.284 144 G C 0.143 175.044 174.900 0.002 0.000 1.283 144 G CA 0.768 45.873 45.100 0.009 0.000 0.944 144 G HN 0.817 nan 8.290 nan 0.000 0.558 145 D N 0.301 120.700 120.400 -0.001 0.000 2.182 145 D HA -0.009 4.630 4.640 -0.000 0.000 0.201 145 D C 2.782 179.072 176.300 -0.016 0.000 0.986 145 D CA 2.241 56.236 54.000 -0.008 0.000 0.847 145 D CB -0.789 40.010 40.800 -0.002 0.000 0.942 145 D HN 0.840 nan 8.370 nan 0.000 0.467 146 A N 1.362 124.174 122.820 -0.013 0.000 1.873 146 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 146 A C 2.395 179.938 177.584 -0.069 0.000 1.193 146 A CA 2.843 54.863 52.037 -0.028 0.000 0.629 146 A CB -1.017 17.968 19.000 -0.024 0.000 0.826 146 A HN 0.260 nan 8.150 nan 0.000 0.447 147 A N -0.726 122.061 122.820 -0.055 0.000 1.892 147 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 147 A C 2.262 179.827 177.584 -0.033 0.000 1.188 147 A CA 2.222 54.231 52.037 -0.048 0.000 0.631 147 A CB -1.157 17.883 19.000 0.067 0.000 0.822 147 A HN 0.552 nan 8.150 nan 0.000 0.447 148 V N -0.206 119.692 119.914 -0.027 0.000 2.343 148 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 148 V C 2.495 178.532 176.094 -0.095 0.000 1.051 148 V CA 2.241 64.517 62.300 -0.039 0.000 1.036 148 V CB -0.756 31.046 31.823 -0.035 0.000 0.654 148 V HN 0.694 nan 8.190 nan 0.000 0.451 149 E N 0.083 120.215 120.200 -0.114 0.000 2.072 149 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 149 E C 2.317 178.758 176.600 -0.266 0.000 0.985 149 E CA 1.206 57.476 56.400 -0.217 0.000 0.801 149 E CB -0.150 29.489 29.700 -0.101 0.000 0.750 149 E HN 0.558 nan 8.360 nan 0.000 0.452 150 A N 1.441 124.209 122.820 -0.085 0.000 1.902 150 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 150 A C 1.883 179.486 177.584 0.032 0.000 1.181 150 A CA 1.540 53.589 52.037 0.021 0.000 0.623 150 A CB -0.573 18.357 19.000 -0.116 0.000 0.818 150 A HN 0.220 nan 8.150 nan 0.000 0.443 151 N N 0.572 119.274 118.700 0.003 0.000 2.166 151 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 151 N C 2.111 177.626 175.510 0.008 0.000 1.019 151 N CA 1.833 54.921 53.050 0.064 0.000 0.856 151 N CB -0.555 37.977 38.487 0.075 0.000 0.993 151 N HN 0.653 nan 8.380 nan 0.000 0.426 152 S N 0.134 115.753 115.700 -0.135 0.000 2.374 152 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 152 S C 1.899 176.442 174.600 -0.096 0.000 1.037 152 S CA 0.994 59.078 58.200 -0.193 0.000 1.024 152 S CB -0.687 62.277 63.200 -0.392 0.000 0.861 152 S HN 0.314 nan 8.310 nan 0.000 0.456 153 Y N 1.986 122.334 120.300 0.080 0.000 2.220 153 Y HA 0.196 4.746 4.550 -0.000 0.000 0.291 153 Y C 2.409 178.429 175.900 0.200 0.000 1.129 153 Y CA 0.354 58.523 58.100 0.115 0.000 1.161 153 Y CB -0.951 37.544 38.460 0.058 0.000 0.997 153 Y HN 0.197 nan 8.280 nan 0.000 0.522 154 L N -0.225 121.178 121.223 0.299 0.000 2.012 154 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 154 L C 2.019 179.008 176.870 0.197 0.000 1.073 154 L CA 1.681 56.662 54.840 0.235 0.000 0.748 154 L CB -0.575 41.600 42.059 0.193 0.000 0.891 154 L HN 0.160 nan 8.230 nan 0.000 0.431 155 D N -1.252 119.248 120.400 0.166 0.000 2.178 155 D HA -0.207 4.433 4.640 -0.000 0.000 0.202 155 D C 1.910 178.307 176.300 0.161 0.000 0.974 155 D CA 1.096 55.174 54.000 0.130 0.000 0.841 155 D CB -0.100 40.757 40.800 0.094 0.000 0.953 155 D HN 0.333 nan 8.370 nan 0.000 0.478 156 Y N 1.987 122.344 120.300 0.094 0.000 2.089 156 Y HA -0.226 4.323 4.550 -0.000 0.000 0.282 156 Y C 2.369 178.340 175.900 0.118 0.000 1.139 156 Y CA 1.932 60.096 58.100 0.107 0.000 1.123 156 Y CB -0.511 38.043 38.460 0.156 0.000 0.980 156 Y HN -0.048 nan 8.280 nan 0.000 0.493 157 A N 0.707 123.687 122.820 0.266 0.000 1.896 157 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 157 A C 2.301 179.920 177.584 0.059 0.000 1.206 157 A CA 2.574 54.721 52.037 0.182 0.000 0.647 157 A CB -1.428 17.757 19.000 0.308 0.000 0.828 157 A HN 0.622 nan 8.150 nan 0.000 0.455 158 I N -0.124 120.482 120.570 0.061 0.000 2.118 158 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 158 I C 2.309 178.422 176.117 -0.007 0.000 1.070 158 I CA 1.563 62.881 61.300 0.031 0.000 1.327 158 I CB -0.542 37.487 38.000 0.049 0.000 1.034 158 I HN 0.357 nan 8.210 nan 0.000 0.405 159 N N 0.973 119.651 118.700 -0.035 0.000 2.149 159 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 159 N C 1.847 177.288 175.510 -0.116 0.000 1.019 159 N CA 1.696 54.702 53.050 -0.073 0.000 0.857 159 N CB -0.313 38.120 38.487 -0.091 0.000 0.997 159 N HN 0.401 nan 8.380 nan 0.000 0.426 160 A N 0.436 123.145 122.820 -0.185 0.000 2.070 160 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 160 A C 2.012 179.553 177.584 -0.072 0.000 1.159 160 A CA 0.836 52.771 52.037 -0.170 0.000 0.656 160 A CB -0.285 18.587 19.000 -0.213 0.000 0.800 160 A HN 0.247 nan 8.150 nan 0.000 0.453 161 L N -0.225 120.975 121.223 -0.039 0.000 2.667 161 L HA 0.168 4.508 4.340 -0.000 0.000 0.232 161 L C 0.660 177.522 176.870 -0.013 0.000 1.138 161 L CA 0.270 55.102 54.840 -0.014 0.000 0.921 161 L CB 0.111 42.176 42.059 0.010 0.000 1.180 161 L HN 0.480 nan 8.230 nan 0.000 0.487 162 S N 0.000 115.688 115.700 -0.019 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 162 S CB 0.000 63.204 63.200 0.007 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517