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 3f1t_1_C DATA FIRST_RESID 5 DATA SEQUENCE PLLERARRFL SALRHCQVLG LTVEAADEKG LTLRLPYSQA IIGNPESGVV DATA SEQUENCE HGGAITTLXD TTCGISTVCV LPDFEICPTL DLRIDYXHPA EPHKDVYGFA DATA SEQUENCE ECYRVTPNVI FTRGFAYQDD PGQPIAHVVG AFXR 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.318 177.300 0.031 0.000 1.155 5 P CA 0.000 63.113 63.100 0.021 0.000 0.800 5 P CB 0.000 31.712 31.700 0.020 0.000 0.726 6 L N 0.237 121.480 121.223 0.034 0.000 2.042 6 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 6 L C 2.224 179.119 176.870 0.042 0.000 1.076 6 L CA 1.478 56.343 54.840 0.041 0.000 0.749 6 L CB -0.525 41.555 42.059 0.034 0.000 0.893 6 L HN 0.106 nan 8.230 nan 0.000 0.432 7 L N -0.322 120.921 121.223 0.033 0.000 2.042 7 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 7 L C 2.360 179.248 176.870 0.030 0.000 1.076 7 L CA 1.906 56.763 54.840 0.029 0.000 0.749 7 L CB -0.564 41.510 42.059 0.025 0.000 0.893 7 L HN 0.357 nan 8.230 nan 0.000 0.432 8 E N -1.087 119.129 120.200 0.026 0.000 2.106 8 E HA -0.210 4.139 4.350 -0.000 0.000 0.192 8 E C 2.321 178.939 176.600 0.029 0.000 0.984 8 E CA 0.813 57.223 56.400 0.017 0.000 0.806 8 E CB -0.168 29.535 29.700 0.004 0.000 0.750 8 E HN 0.467 nan 8.360 nan 0.000 0.458 9 R N 0.581 121.118 120.500 0.062 0.000 2.073 9 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 9 R C 2.449 178.871 176.300 0.205 0.000 1.134 9 R CA 1.153 57.333 56.100 0.134 0.000 0.952 9 R CB -0.339 30.066 30.300 0.176 0.000 0.850 9 R HN 0.121 nan 8.270 nan 0.000 0.433 10 A N 1.120 124.022 122.820 0.136 0.000 1.927 10 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 10 A C 2.143 179.781 177.584 0.091 0.000 1.185 10 A CA 1.699 53.792 52.037 0.093 0.000 0.639 10 A CB -0.451 18.557 19.000 0.013 0.000 0.820 10 A HN 0.289 nan 8.150 nan 0.000 0.451 11 R N -1.379 119.159 120.500 0.063 0.000 2.073 11 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 11 R C 2.550 178.883 176.300 0.055 0.000 1.120 11 R CA 1.220 57.344 56.100 0.039 0.000 0.967 11 R CB -0.307 30.001 30.300 0.014 0.000 0.862 11 R HN 0.604 nan 8.270 nan 0.000 0.436 12 R N 0.145 120.670 120.500 0.042 0.000 2.096 12 R HA -0.205 4.135 4.340 -0.000 0.000 0.240 12 R C 1.995 178.362 176.300 0.112 0.000 1.139 12 R CA 1.740 57.824 56.100 -0.026 0.000 0.952 12 R CB -0.369 29.805 30.300 -0.210 0.000 0.854 12 R HN 0.147 nan 8.270 nan 0.000 0.436 13 F N 1.319 121.346 119.950 0.127 0.000 2.102 13 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 13 F C 1.976 177.827 175.800 0.086 0.000 1.105 13 F CA 1.222 59.380 58.000 0.264 0.000 1.239 13 F CB -0.726 38.429 39.000 0.259 0.000 0.991 13 F HN 0.105 nan 8.300 nan 0.000 0.474 14 L N -0.428 120.952 121.223 0.262 0.000 2.131 14 L HA -0.137 4.202 4.340 -0.000 0.000 0.210 14 L C 2.267 179.178 176.870 0.068 0.000 1.092 14 L CA 1.892 56.779 54.840 0.079 0.000 0.759 14 L CB -1.130 40.922 42.059 -0.012 0.000 0.903 14 L HN 0.051 nan 8.230 nan 0.000 0.435 15 S N -0.650 115.095 115.700 0.075 0.000 2.436 15 S HA 0.059 4.529 4.470 -0.000 0.000 0.228 15 S C 2.052 176.676 174.600 0.039 0.000 1.014 15 S CA 0.698 58.916 58.200 0.030 0.000 0.950 15 S CB -0.243 62.962 63.200 0.007 0.000 0.784 15 S HN 0.634 nan 8.310 nan 0.000 0.504 16 A N 1.088 123.959 122.820 0.085 0.000 1.972 16 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 16 A C 0.749 178.383 177.584 0.082 0.000 1.169 16 A CA 0.877 52.966 52.037 0.087 0.000 0.635 16 A CB -0.406 18.670 19.000 0.126 0.000 0.810 16 A HN 0.356 nan 8.150 nan 0.000 0.446 17 L N 1.508 122.774 121.223 0.072 0.000 2.400 17 L HA 0.147 4.487 4.340 -0.000 0.000 0.262 17 L C 1.318 178.116 176.870 -0.120 0.000 1.309 17 L CA 0.187 55.006 54.840 -0.035 0.000 1.186 17 L CB -0.448 41.547 42.059 -0.107 0.000 1.375 17 L HN 0.209 nan 8.230 nan 0.000 0.433 18 R N 0.789 121.290 120.500 0.002 0.000 2.241 18 R HA -0.114 4.226 4.340 -0.000 0.000 0.224 18 R C 1.690 178.011 176.300 0.035 0.000 1.101 18 R CA 0.892 57.010 56.100 0.029 0.000 0.995 18 R CB -0.283 30.061 30.300 0.073 0.000 0.870 18 R HN 0.762 nan 8.270 nan 0.000 0.463 19 H N -2.680 116.409 119.070 0.032 0.000 2.582 19 H HA 0.115 4.671 4.556 -0.000 0.000 0.269 19 H C 1.505 176.847 175.328 0.024 0.000 0.962 19 H CA 0.324 56.388 56.048 0.026 0.000 1.230 19 H CB -0.410 29.370 29.762 0.030 0.000 1.445 19 H HN -0.015 nan 8.280 nan 0.000 0.528 20 C N 1.439 120.515 119.300 -0.373 0.000 2.456 20 C HA -0.042 4.418 4.460 -0.000 0.000 0.279 20 C C 2.722 177.660 174.990 -0.086 0.000 1.427 20 C CA 0.630 59.538 59.018 -0.184 0.000 1.778 20 C CB -0.949 26.653 27.740 -0.229 0.000 1.842 20 C HN 0.613 nan 8.230 nan 0.000 0.531 21 Q N 1.195 120.953 119.800 -0.070 0.000 2.152 21 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 21 Q C 2.100 178.086 176.000 -0.024 0.000 0.985 21 Q CA 1.863 57.642 55.803 -0.039 0.000 0.863 21 Q CB 0.016 28.743 28.738 -0.019 0.000 0.904 21 Q HN 0.630 nan 8.270 nan 0.000 0.422 22 V N 0.813 120.722 119.914 -0.008 0.000 2.568 22 V HA -0.262 3.858 4.120 -0.000 0.000 0.253 22 V C 2.093 178.181 176.094 -0.010 0.000 1.072 22 V CA 1.390 63.689 62.300 -0.001 0.000 1.084 22 V CB -0.537 31.297 31.823 0.018 0.000 0.676 22 V HN 0.390 nan 8.190 nan 0.000 0.469 23 L N 0.469 121.683 121.223 -0.016 0.000 2.492 23 L HA 0.270 4.610 4.340 -0.000 0.000 0.223 23 L C 1.824 178.669 176.870 -0.042 0.000 1.132 23 L CA 0.785 55.613 54.840 -0.021 0.000 0.850 23 L CB -0.725 41.324 42.059 -0.017 0.000 0.966 23 L HN 0.550 nan 8.230 nan 0.000 0.454 24 G N 1.027 109.800 108.800 -0.045 0.000 2.249 24 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.273 24 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.273 24 G C 0.026 174.887 174.900 -0.064 0.000 1.036 24 G CA -0.235 44.833 45.100 -0.053 0.000 0.824 24 G HN 0.114 nan 8.290 nan 0.000 0.504 25 L N 1.346 122.529 121.223 -0.067 0.000 2.485 25 L HA 0.518 4.858 4.340 -0.000 0.000 0.275 25 L C 1.306 178.135 176.870 -0.069 0.000 1.207 25 L CA 1.202 55.994 54.840 -0.079 0.000 0.855 25 L CB 0.726 42.735 42.059 -0.084 0.000 1.114 25 L HN 0.564 nan 8.230 nan 0.000 0.485 26 T N -0.028 114.482 114.554 -0.072 0.000 2.906 26 T HA 0.675 5.025 4.350 -0.000 0.000 0.295 26 T C -0.576 174.099 174.700 -0.042 0.000 1.061 26 T CA -0.928 61.143 62.100 -0.049 0.000 1.000 26 T CB 1.369 70.215 68.868 -0.036 0.000 1.103 26 T HN 0.142 nan 8.240 nan 0.000 0.486 27 V N 2.553 122.452 119.914 -0.025 0.000 2.432 27 V HA 0.294 4.414 4.120 -0.000 0.000 0.271 27 V C 1.161 177.267 176.094 0.021 0.000 1.046 27 V CA -0.185 62.107 62.300 -0.012 0.000 0.945 27 V CB 0.650 32.463 31.823 -0.016 0.000 0.992 27 V HN 1.056 nan 8.190 nan 0.000 0.471 28 E N 3.198 123.429 120.200 0.052 0.000 2.166 28 E HA 0.416 4.765 4.350 -0.000 0.000 0.192 28 E C 0.531 177.181 176.600 0.083 0.000 0.967 28 E CA 0.992 57.447 56.400 0.093 0.000 0.840 28 E CB 0.569 30.376 29.700 0.178 0.000 0.795 28 E HN 0.912 nan 8.360 nan 0.000 0.470 29 A N -0.927 121.941 122.820 0.079 0.000 2.601 29 A HA 0.830 5.150 4.320 -0.000 0.000 0.291 29 A C -1.628 175.992 177.584 0.060 0.000 1.075 29 A CA -0.253 51.828 52.037 0.073 0.000 0.671 29 A CB 1.441 20.497 19.000 0.094 0.000 1.277 29 A HN 0.169 nan 8.150 nan 0.000 0.417 30 A N 1.466 124.317 122.820 0.052 0.000 2.513 30 A HA 0.649 4.969 4.320 -0.000 0.000 0.285 30 A C -1.136 176.472 177.584 0.041 0.000 1.047 30 A CA 0.168 52.225 52.037 0.034 0.000 0.864 30 A CB 0.608 19.616 19.000 0.013 0.000 1.373 30 A HN 1.331 nan 8.150 nan 0.000 0.403 31 D N 1.571 122.001 120.400 0.051 0.000 2.846 31 D HA 0.682 5.322 4.640 -0.000 0.000 0.273 31 D C 1.162 177.489 176.300 0.044 0.000 1.145 31 D CA 0.270 54.300 54.000 0.050 0.000 1.091 31 D CB 0.173 41.009 40.800 0.061 0.000 1.364 31 D HN 0.389 nan 8.370 nan 0.000 0.613 32 E N -0.773 119.455 120.200 0.047 0.000 2.150 32 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 32 E C 2.075 178.712 176.600 0.061 0.000 0.985 32 E CA 2.197 58.624 56.400 0.045 0.000 0.814 32 E CB -1.344 28.381 29.700 0.042 0.000 0.752 32 E HN 0.598 nan 8.360 nan 0.000 0.466 33 K N -0.169 120.285 120.400 0.088 0.000 2.296 33 K HA 0.459 4.779 4.320 -0.000 0.000 0.200 33 K C 1.510 178.222 176.600 0.187 0.000 1.048 33 K CA 1.420 57.789 56.287 0.136 0.000 0.966 33 K CB -0.184 32.403 32.500 0.145 0.000 0.754 33 K HN 1.229 nan 8.250 nan 0.000 0.466 34 G N -1.676 107.200 108.800 0.126 0.000 2.455 34 G HA2 0.396 4.356 3.960 -0.000 0.000 0.223 34 G HA3 0.396 4.356 3.960 -0.000 0.000 0.223 34 G C -2.086 172.767 174.900 -0.079 0.000 1.226 34 G CA -0.026 45.045 45.100 -0.048 0.000 0.948 34 G HN 0.791 nan 8.290 nan 0.000 0.478 35 L N 0.162 121.203 121.223 -0.303 0.000 2.464 35 L HA 0.801 5.141 4.340 -0.000 0.000 0.266 35 L C -0.739 176.052 176.870 -0.133 0.000 0.965 35 L CA -0.144 54.591 54.840 -0.175 0.000 0.833 35 L CB 2.452 44.377 42.059 -0.223 0.000 1.296 35 L HN 0.673 nan 8.230 nan 0.000 0.405 36 T N 5.391 119.981 114.554 0.060 0.000 2.791 36 T HA 0.633 4.983 4.350 -0.000 0.000 0.288 36 T C -0.555 174.184 174.700 0.065 0.000 0.999 36 T CA -0.291 61.893 62.100 0.140 0.000 0.952 36 T CB 0.972 70.004 68.868 0.273 0.000 0.938 36 T HN 0.268 nan 8.240 nan 0.000 0.444 37 L N 2.544 123.772 121.223 0.008 0.000 2.400 37 L HA 0.677 5.017 4.340 -0.000 0.000 0.264 37 L C 0.442 177.282 176.870 -0.050 0.000 1.061 37 L CA -0.664 54.157 54.840 -0.032 0.000 0.799 37 L CB 0.936 42.940 42.059 -0.091 0.000 1.240 37 L HN 0.478 nan 8.230 nan 0.000 0.461 38 R N 1.073 121.495 120.500 -0.130 0.000 2.575 38 R HA 0.617 4.957 4.340 -0.000 0.000 0.293 38 R C -1.787 174.362 176.300 -0.253 0.000 0.983 38 R CA -0.802 55.108 56.100 -0.317 0.000 0.887 38 R CB 1.467 31.558 30.300 -0.348 0.000 1.184 38 R HN 0.487 nan 8.270 nan 0.000 0.445 39 L N 6.612 127.665 121.223 -0.284 0.000 2.262 39 L HA 0.568 4.908 4.340 -0.000 0.000 0.288 39 L C -2.459 174.312 176.870 -0.164 0.000 1.035 39 L CA -1.999 52.736 54.840 -0.174 0.000 0.820 39 L CB 1.329 43.319 42.059 -0.114 0.000 1.204 39 L HN 0.515 nan 8.230 nan 0.000 0.424 40 P HA 0.112 nan 4.420 nan 0.000 0.280 40 P C -0.320 176.947 177.300 -0.055 0.000 1.244 40 P CA -0.122 62.914 63.100 -0.107 0.000 0.784 40 P CB 0.514 32.133 31.700 -0.135 0.000 0.913 41 Y N 1.254 121.522 120.300 -0.052 0.000 2.373 41 Y HA -0.112 4.438 4.550 -0.000 0.000 0.293 41 Y C 2.026 177.918 175.900 -0.014 0.000 1.129 41 Y CA 1.298 59.379 58.100 -0.031 0.000 1.226 41 Y CB -1.604 36.845 38.460 -0.017 0.000 1.000 41 Y HN 0.290 nan 8.280 nan 0.000 0.549 42 S N -0.863 114.555 115.700 -0.471 0.000 2.507 42 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 42 S C 1.477 176.009 174.600 -0.113 0.000 0.988 42 S CA 0.871 58.880 58.200 -0.320 0.000 0.944 42 S CB -0.290 62.671 63.200 -0.399 0.000 0.762 42 S HN 0.524 nan 8.310 nan 0.000 0.526 43 Q N 0.266 120.018 119.800 -0.080 0.000 2.282 43 Q HA 0.449 4.789 4.340 -0.000 0.000 0.206 43 Q C 0.848 176.850 176.000 0.003 0.000 0.878 43 Q CA 0.653 56.432 55.803 -0.040 0.000 0.944 43 Q CB 0.759 29.467 28.738 -0.050 0.000 1.100 43 Q HN 0.706 nan 8.270 nan 0.000 0.509 44 A N 0.273 123.113 122.820 0.034 0.000 2.610 44 A HA 0.294 4.614 4.320 -0.000 0.000 0.290 44 A C 0.003 177.644 177.584 0.095 0.000 1.001 44 A CA -0.347 51.735 52.037 0.075 0.000 1.004 44 A CB 0.380 19.430 19.000 0.083 0.000 1.220 44 A HN 0.026 nan 8.150 nan 0.000 0.507 45 I N 1.347 121.953 120.570 0.061 0.000 2.496 45 I HA 0.214 4.383 4.170 -0.000 0.000 0.285 45 I C -0.345 175.783 176.117 0.019 0.000 1.080 45 I CA -0.317 61.016 61.300 0.055 0.000 1.404 45 I CB 0.786 38.815 38.000 0.049 0.000 1.403 45 I HN 0.093 nan 8.210 nan 0.000 0.539 46 I N 4.848 125.432 120.570 0.022 0.000 2.339 46 I HA 0.576 4.746 4.170 -0.000 0.000 0.290 46 I C 0.744 176.855 176.117 -0.010 0.000 0.994 46 I CA 0.221 61.510 61.300 -0.018 0.000 1.191 46 I CB 0.541 38.545 38.000 0.006 0.000 1.343 46 I HN 0.871 nan 8.210 nan 0.000 0.458 47 G N 7.423 116.211 108.800 -0.019 0.000 2.484 47 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.225 47 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.225 47 G C -0.115 174.787 174.900 0.003 0.000 1.250 47 G CA -0.710 44.385 45.100 -0.008 0.000 0.926 47 G HN 0.508 nan 8.290 nan 0.000 0.581 48 N N 2.814 121.521 118.700 0.011 0.000 2.468 48 N HA 0.342 5.082 4.740 -0.000 0.000 0.265 48 N C -0.911 174.623 175.510 0.040 0.000 1.199 48 N CA -0.864 52.200 53.050 0.024 0.000 0.928 48 N CB 1.321 39.826 38.487 0.030 0.000 1.059 48 N HN 0.269 nan 8.380 nan 0.000 0.467 49 P HA -0.158 nan 4.420 nan 0.000 0.220 49 P C 0.868 178.244 177.300 0.126 0.000 1.148 49 P CA 1.084 64.228 63.100 0.072 0.000 0.803 49 P CB 0.317 32.048 31.700 0.052 0.000 0.782 50 E N -0.299 119.971 120.200 0.115 0.000 2.478 50 E HA -0.028 4.322 4.350 -0.000 0.000 0.198 50 E C 1.224 177.971 176.600 0.244 0.000 1.046 50 E CA 0.747 57.245 56.400 0.165 0.000 0.870 50 E CB -0.619 29.142 29.700 0.101 0.000 0.818 50 E HN 0.128 nan 8.360 nan 0.000 0.527 51 S N -0.118 115.667 115.700 0.141 0.000 2.503 51 S HA 0.233 4.702 4.470 -0.000 0.000 0.217 51 S C 1.349 175.813 174.600 -0.226 0.000 0.999 51 S CA 0.520 58.758 58.200 0.063 0.000 0.914 51 S CB 0.299 63.511 63.200 0.019 0.000 0.782 51 S HN 0.614 nan 8.310 nan 0.000 0.520 52 G N 1.643 110.324 108.800 -0.197 0.000 2.203 52 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.263 52 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.263 52 G C 0.101 174.782 174.900 -0.364 0.000 1.012 52 G CA 0.293 45.130 45.100 -0.439 0.000 0.749 52 G HN 0.421 nan 8.290 nan 0.000 0.512 53 V N 0.744 120.553 119.914 -0.175 0.000 2.470 53 V HA 0.349 4.469 4.120 -0.000 0.000 0.276 53 V C 1.118 177.204 176.094 -0.014 0.000 1.040 53 V CA -0.518 61.722 62.300 -0.100 0.000 1.008 53 V CB 1.542 33.333 31.823 -0.054 0.000 0.990 53 V HN 0.231 nan 8.190 nan 0.000 0.477 54 V N 5.427 125.339 119.914 -0.003 0.000 2.583 54 V HA 0.137 4.257 4.120 -0.000 0.000 0.287 54 V C 0.544 176.685 176.094 0.077 0.000 1.051 54 V CA -0.464 61.869 62.300 0.054 0.000 1.010 54 V CB 0.875 32.723 31.823 0.043 0.000 0.988 54 V HN 0.871 nan 8.190 nan 0.000 0.478 55 H N 3.482 122.552 119.070 -0.001 0.000 2.722 55 H HA 0.124 4.680 4.556 -0.000 0.000 0.328 55 H C 1.311 176.631 175.328 -0.013 0.000 1.067 55 H CA 0.219 56.259 56.048 -0.013 0.000 1.447 55 H CB 1.565 31.324 29.762 -0.004 0.000 1.469 55 H HN 0.795 nan 8.280 nan 0.000 0.544 56 G N 3.360 111.888 108.800 -0.454 0.000 2.442 56 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 56 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 56 G C 1.633 176.249 174.900 -0.474 0.000 1.141 56 G CA 0.570 45.404 45.100 -0.444 0.000 0.763 56 G HN 0.747 nan 8.290 nan 0.000 0.554 57 G N 0.932 109.114 108.800 -1.029 0.000 2.432 57 G HA2 0.072 4.032 3.960 -0.000 0.000 0.219 57 G HA3 0.072 4.032 3.960 -0.000 0.000 0.219 57 G C 1.996 176.814 174.900 -0.136 0.000 1.135 57 G CA 1.413 46.231 45.100 -0.470 0.000 0.767 57 G HN 0.633 nan 8.290 nan 0.000 0.550 58 A N 0.862 123.626 122.820 -0.093 0.000 1.898 58 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 58 A C 2.364 179.956 177.584 0.012 0.000 1.181 58 A CA 1.183 53.239 52.037 0.032 0.000 0.620 58 A CB -0.305 18.741 19.000 0.077 0.000 0.819 58 A HN 0.382 nan 8.150 nan 0.000 0.442 59 I N -0.591 119.985 120.570 0.010 0.000 2.315 59 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 59 I C 2.459 178.618 176.117 0.069 0.000 1.117 59 I CA 1.598 62.931 61.300 0.054 0.000 1.404 59 I CB -0.698 37.385 38.000 0.139 0.000 1.071 59 I HN 0.224 nan 8.210 nan 0.000 0.419 60 T N 0.153 114.768 114.554 0.102 0.000 2.777 60 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 60 T C 1.946 176.678 174.700 0.053 0.000 1.040 60 T CA 1.962 64.119 62.100 0.094 0.000 1.141 60 T CB -0.298 68.640 68.868 0.117 0.000 0.868 60 T HN 0.354 nan 8.240 nan 0.000 0.444 61 T N 2.226 116.809 114.554 0.048 0.000 2.684 61 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 61 T C 1.022 175.728 174.700 0.011 0.000 1.036 61 T CA 0.466 62.595 62.100 0.048 0.000 1.148 61 T CB -0.498 68.405 68.868 0.058 0.000 0.863 61 T HN 0.193 nan 8.240 nan 0.000 0.436 65 T N -0.145 114.388 114.554 -0.034 0.000 2.746 65 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 65 T C 1.650 176.216 174.700 -0.224 0.000 1.039 65 T CA 2.307 64.330 62.100 -0.128 0.000 1.142 65 T CB -0.526 68.267 68.868 -0.124 0.000 0.866 65 T HN 0.224 nan 8.240 nan 0.000 0.444 66 T N 1.289 115.740 114.554 -0.173 0.000 2.708 66 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 66 T C 2.355 176.905 174.700 -0.250 0.000 1.037 66 T CA 1.136 63.109 62.100 -0.212 0.000 1.146 66 T CB -0.784 67.983 68.868 -0.168 0.000 0.865 66 T HN 0.436 nan 8.240 nan 0.000 0.435 67 C N 1.447 120.651 119.300 -0.161 0.000 2.436 67 C HA 0.034 4.494 4.460 -0.000 0.000 0.277 67 C C 3.168 177.843 174.990 -0.525 0.000 1.241 67 C CA 0.597 59.533 59.018 -0.135 0.000 1.721 67 C CB -1.542 26.311 27.740 0.189 0.000 2.043 67 C HN 0.734 nan 8.230 nan 0.000 0.472 68 G N -0.048 108.390 108.800 -0.603 0.000 2.450 68 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 68 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 68 G C 1.386 175.795 174.900 -0.819 0.000 1.130 68 G CA 0.822 45.334 45.100 -0.980 0.000 0.760 68 G HN 0.594 nan 8.290 nan 0.000 0.557 69 I N 1.240 121.348 120.570 -0.770 0.000 3.462 69 I HA -0.032 4.138 4.170 -0.000 0.000 0.290 69 I C 2.738 178.592 176.117 -0.439 0.000 1.236 69 I CA 0.786 61.562 61.300 -0.874 0.000 1.418 69 I CB 0.157 37.627 38.000 -0.884 0.000 1.102 69 I HN 0.248 nan 8.210 nan 0.000 0.441 70 S N 0.460 115.930 115.700 -0.384 0.000 2.493 70 S HA -0.183 4.287 4.470 -0.000 0.000 0.243 70 S C 1.982 176.459 174.600 -0.205 0.000 0.991 70 S CA 1.515 59.553 58.200 -0.271 0.000 0.957 70 S CB -1.163 61.874 63.200 -0.271 0.000 0.756 70 S HN 0.595 nan 8.310 nan 0.000 0.521 71 T N 0.008 114.420 114.554 -0.238 0.000 3.072 71 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 71 T C 1.765 176.423 174.700 -0.070 0.000 1.127 71 T CA 0.762 62.771 62.100 -0.153 0.000 1.107 71 T CB -0.811 67.949 68.868 -0.180 0.000 0.910 71 T HN 0.649 nan 8.240 nan 0.000 0.513 72 V N -0.589 119.299 119.914 -0.043 0.000 2.809 72 V HA -0.026 4.094 4.120 -0.000 0.000 0.256 72 V C 2.470 178.564 176.094 0.001 0.000 1.080 72 V CA 0.697 63.007 62.300 0.017 0.000 1.102 72 V CB -1.738 30.133 31.823 0.079 0.000 0.705 72 V HN 0.631 nan 8.190 nan 0.000 0.475 73 C N 0.735 120.019 119.300 -0.027 0.000 2.432 73 C HA 0.057 4.517 4.460 -0.000 0.000 0.282 73 C C 2.419 177.408 174.990 -0.002 0.000 1.388 73 C CA 1.151 60.161 59.018 -0.014 0.000 1.777 73 C CB -1.137 26.585 27.740 -0.029 0.000 1.882 73 C HN 0.741 nan 8.230 nan 0.000 0.520 74 V N -3.698 116.210 119.914 -0.009 0.000 3.548 74 V HA 0.391 4.511 4.120 -0.000 0.000 0.279 74 V C 0.268 176.361 176.094 -0.003 0.000 1.446 74 V CA 0.215 62.514 62.300 -0.002 0.000 1.023 74 V CB -0.408 31.413 31.823 -0.003 0.000 0.820 74 V HN 0.372 nan 8.190 nan 0.000 0.438 75 L N 2.696 123.914 121.223 -0.008 0.000 2.289 75 L HA 0.432 4.772 4.340 -0.000 0.000 0.285 75 L C -0.758 176.116 176.870 0.005 0.000 1.049 75 L CA -1.586 53.247 54.840 -0.011 0.000 0.804 75 L CB 1.984 44.023 42.059 -0.034 0.000 1.195 75 L HN 0.066 nan 8.230 nan 0.000 0.428 76 P HA -0.116 nan 4.420 nan 0.000 0.213 76 P C -0.058 177.260 177.300 0.029 0.000 1.170 76 P CA 1.154 64.264 63.100 0.016 0.000 0.898 76 P CB 0.368 32.075 31.700 0.011 0.000 0.787 77 D N -3.040 117.378 120.400 0.029 0.000 2.450 77 D HA 0.364 5.004 4.640 -0.000 0.000 0.238 77 D C -0.911 175.436 176.300 0.079 0.000 1.020 77 D CA -0.968 53.070 54.000 0.062 0.000 1.010 77 D CB 1.205 42.038 40.800 0.054 0.000 1.342 77 D HN -0.203 nan 8.370 nan 0.000 0.530 78 F N 1.891 121.823 119.950 -0.031 0.000 2.623 78 F HA 0.172 4.699 4.527 -0.000 0.000 0.383 78 F C 0.062 175.807 175.800 -0.090 0.000 1.077 78 F CA 0.830 58.796 58.000 -0.056 0.000 1.268 78 F CB 0.230 39.189 39.000 -0.068 0.000 1.053 78 F HN 0.205 nan 8.300 nan 0.000 0.571 79 E N 6.097 125.758 120.200 -0.898 0.000 2.363 79 E HA 0.336 4.685 4.350 -0.000 0.000 0.281 79 E C -1.604 174.425 176.600 -0.952 0.000 0.953 79 E CA -0.771 55.162 56.400 -0.779 0.000 0.778 79 E CB 1.393 30.895 29.700 -0.331 0.000 1.220 79 E HN 0.631 nan 8.360 nan 0.000 0.431 80 I N 3.437 123.507 120.570 -0.835 0.000 2.307 80 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 80 I C -0.450 175.526 176.117 -0.236 0.000 1.021 80 I CA -0.601 60.292 61.300 -0.678 0.000 1.224 80 I CB 0.773 38.378 38.000 -0.657 0.000 1.376 80 I HN 0.435 nan 8.210 nan 0.000 0.470 81 C N 8.000 127.253 119.300 -0.078 0.000 2.303 81 C HA 0.346 4.806 4.460 -0.000 0.000 0.341 81 C C -1.806 173.280 174.990 0.159 0.000 1.244 81 C CA -1.404 57.624 59.018 0.016 0.000 1.765 81 C CB -0.418 27.335 27.740 0.022 0.000 2.379 81 C HN 0.485 nan 8.230 nan 0.000 0.530 82 P HA 0.091 nan 4.420 nan 0.000 0.267 82 P C 0.019 177.429 177.300 0.184 0.000 1.200 82 P CA 0.370 63.548 63.100 0.131 0.000 0.772 82 P CB 0.316 32.042 31.700 0.044 0.000 0.855 83 T N 2.982 117.608 114.554 0.121 0.000 2.814 83 T HA 0.139 4.489 4.350 -0.000 0.000 0.297 83 T C 1.427 176.006 174.700 -0.201 0.000 0.956 83 T CA -0.035 61.983 62.100 -0.136 0.000 1.123 83 T CB 0.115 68.927 68.868 -0.094 0.000 0.902 83 T HN 0.243 nan 8.240 nan 0.000 0.528 84 L N 1.848 122.864 121.223 -0.346 0.000 2.286 84 L HA 0.287 4.627 4.340 -0.000 0.000 0.203 84 L C 0.719 177.455 176.870 -0.222 0.000 1.068 84 L CA 0.302 54.999 54.840 -0.239 0.000 0.811 84 L CB 0.046 41.961 42.059 -0.240 0.000 0.989 84 L HN 0.750 nan 8.230 nan 0.000 0.467 85 D N -1.417 118.795 120.400 -0.312 0.000 2.654 85 D HA 0.484 5.124 4.640 -0.000 0.000 0.231 85 D C -1.210 174.951 176.300 -0.232 0.000 1.239 85 D CA -0.515 53.364 54.000 -0.202 0.000 0.790 85 D CB 1.657 42.389 40.800 -0.113 0.000 1.480 85 D HN -0.169 nan 8.370 nan 0.000 0.442 86 L N 0.637 121.789 121.223 -0.119 0.000 2.431 86 L HA 0.616 4.956 4.340 -0.000 0.000 0.266 86 L C -1.003 175.862 176.870 -0.009 0.000 0.978 86 L CA -0.897 53.903 54.840 -0.067 0.000 0.822 86 L CB 1.929 43.963 42.059 -0.041 0.000 1.310 86 L HN 0.492 nan 8.230 nan 0.000 0.409 87 R N 5.381 125.894 120.500 0.021 0.000 2.451 87 R HA 0.603 4.943 4.340 -0.000 0.000 0.307 87 R C -1.170 175.155 176.300 0.042 0.000 0.965 87 R CA -0.539 55.583 56.100 0.037 0.000 0.865 87 R CB 2.230 32.559 30.300 0.049 0.000 1.174 87 R HN 0.531 nan 8.270 nan 0.000 0.455 88 I N 2.588 123.179 120.570 0.035 0.000 2.436 88 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 88 I C -0.851 175.275 176.117 0.016 0.000 1.010 88 I CA -0.659 60.643 61.300 0.004 0.000 1.098 88 I CB 2.316 40.316 38.000 0.002 0.000 1.266 88 I HN 0.436 nan 8.210 nan 0.000 0.434 89 D N 5.078 125.462 120.400 -0.026 0.000 2.629 89 D HA 0.447 5.087 4.640 -0.000 0.000 0.250 89 D C -1.036 175.220 176.300 -0.073 0.000 1.126 89 D CA -0.286 53.731 54.000 0.028 0.000 0.852 89 D CB 1.867 42.713 40.800 0.075 0.000 1.335 89 D HN 0.205 nan 8.370 nan 0.000 0.518 93 P HA 0.387 nan 4.420 nan 0.000 0.270 93 P C -0.336 177.113 177.300 0.248 0.000 1.223 93 P CA 0.062 63.263 63.100 0.168 0.000 0.785 93 P CB 0.431 32.190 31.700 0.099 0.000 0.923 94 A N 1.506 124.407 122.820 0.135 0.000 2.407 94 A HA 0.147 4.467 4.320 -0.000 0.000 0.248 94 A C 0.158 177.789 177.584 0.078 0.000 1.082 94 A CA -0.365 51.746 52.037 0.123 0.000 0.785 94 A CB -0.257 18.784 19.000 0.069 0.000 1.020 94 A HN 0.574 nan 8.150 nan 0.000 0.489 95 E N 2.351 122.591 120.200 0.068 0.000 2.373 95 E HA 0.246 4.596 4.350 -0.000 0.000 0.267 95 E C -2.183 174.376 176.600 -0.068 0.000 1.032 95 E CA -1.470 54.934 56.400 0.008 0.000 0.889 95 E CB 0.266 29.978 29.700 0.021 0.000 0.984 95 E HN 0.504 nan 8.360 nan 0.000 0.425 96 P HA -0.038 nan 4.420 nan 0.000 0.272 96 P C -0.470 176.601 177.300 -0.381 0.000 1.230 96 P CA 0.050 62.961 63.100 -0.315 0.000 0.788 96 P CB 0.503 31.991 31.700 -0.353 0.000 0.949 97 H N -2.000 116.676 119.070 -0.657 0.000 2.936 97 H HA -0.112 4.444 4.556 -0.000 0.000 0.276 97 H C -0.421 174.369 175.328 -0.896 0.000 1.216 97 H CA 0.955 56.323 56.048 -1.134 0.000 1.132 97 H CB -1.850 27.655 29.762 -0.428 0.000 1.303 97 H HN 0.556 nan 8.280 nan 0.000 0.370 98 K N 1.134 121.188 120.400 -0.577 0.000 2.513 98 K HA 0.210 4.530 4.320 -0.000 0.000 0.251 98 K C -0.503 176.138 176.600 0.067 0.000 0.939 98 K CA -0.930 55.302 56.287 -0.092 0.000 0.793 98 K CB 2.088 34.587 32.500 -0.000 0.000 1.241 98 K HN -0.095 nan 8.250 nan 0.000 0.431 99 D N 1.398 121.919 120.400 0.201 0.000 2.419 99 D HA 0.030 4.670 4.640 -0.000 0.000 0.236 99 D C -0.241 176.009 176.300 -0.082 0.000 1.165 99 D CA 0.199 54.219 54.000 0.033 0.000 0.882 99 D CB 0.785 41.496 40.800 -0.148 0.000 1.201 99 D HN 0.011 nan 8.370 nan 0.000 0.443 100 V N 2.322 122.119 119.914 -0.195 0.000 2.398 100 V HA 0.241 4.361 4.120 -0.000 0.000 0.286 100 V C -0.549 175.293 176.094 -0.421 0.000 1.026 100 V CA -0.748 61.440 62.300 -0.188 0.000 0.868 100 V CB 0.569 32.344 31.823 -0.081 0.000 0.982 100 V HN 0.324 nan 8.190 nan 0.000 0.443 101 Y N 1.904 121.968 120.300 -0.394 0.000 2.361 101 Y HA 0.726 5.276 4.550 -0.000 0.000 0.332 101 Y C 0.818 176.466 175.900 -0.419 0.000 1.101 101 Y CA -0.529 57.280 58.100 -0.486 0.000 1.137 101 Y CB 1.919 39.893 38.460 -0.810 0.000 1.207 101 Y HN 0.713 nan 8.280 nan 0.000 0.463 102 G N 2.439 111.188 108.800 -0.085 0.000 2.470 102 G HA2 0.513 4.472 3.960 -0.000 0.000 0.320 102 G HA3 0.513 4.472 3.960 -0.000 0.000 0.320 102 G C -2.080 172.819 174.900 -0.001 0.000 1.245 102 G CA -0.480 44.584 45.100 -0.060 0.000 0.935 102 G HN 0.480 nan 8.290 nan 0.000 0.476 103 F N 2.333 122.120 119.950 -0.272 0.000 2.508 103 F HA 0.804 5.331 4.527 -0.000 0.000 0.325 103 F C -0.118 175.508 175.800 -0.290 0.000 1.090 103 F CA -0.673 57.137 58.000 -0.317 0.000 0.945 103 F CB 2.250 40.919 39.000 -0.550 0.000 1.156 103 F HN 0.736 nan 8.300 nan 0.000 0.463 104 A N 4.483 126.572 122.820 -1.219 0.000 2.547 104 A HA 0.632 4.952 4.320 -0.000 0.000 0.297 104 A C -1.739 175.329 177.584 -0.859 0.000 1.056 104 A CA -0.707 50.866 52.037 -0.773 0.000 0.688 104 A CB 1.508 20.301 19.000 -0.345 0.000 1.282 104 A HN 0.818 nan 8.150 nan 0.000 0.400 105 E N 0.576 120.556 120.200 -0.366 0.000 2.292 105 E HA 0.556 4.906 4.350 -0.000 0.000 0.272 105 E C -0.967 175.668 176.600 0.058 0.000 0.881 105 E CA -0.753 55.569 56.400 -0.129 0.000 0.754 105 E CB 1.433 31.187 29.700 0.089 0.000 1.201 105 E HN 0.516 nan 8.360 nan 0.000 0.425 106 C N 3.207 122.526 119.300 0.032 0.000 2.629 106 C HA 0.099 4.558 4.460 -0.000 0.000 0.410 106 C C 0.589 175.660 174.990 0.135 0.000 1.339 106 C CA -0.325 58.723 59.018 0.051 0.000 1.810 106 C CB -1.639 26.100 27.740 -0.002 0.000 2.549 106 C HN 0.899 nan 8.230 nan 0.000 0.589 107 Y N 0.324 120.692 120.300 0.113 0.000 2.426 107 Y HA 0.457 5.007 4.550 -0.000 0.000 0.249 107 Y C 0.662 176.606 175.900 0.074 0.000 1.103 107 Y CA -0.459 57.694 58.100 0.088 0.000 1.256 107 Y CB 0.058 38.566 38.460 0.082 0.000 1.208 107 Y HN 0.586 nan 8.280 nan 0.000 0.519 108 R N 0.961 121.312 120.500 -0.249 0.000 2.584 108 R HA 0.662 5.001 4.340 -0.000 0.000 0.276 108 R C -2.397 173.939 176.300 0.061 0.000 1.046 108 R CA -0.752 55.293 56.100 -0.092 0.000 0.906 108 R CB 2.539 32.676 30.300 -0.272 0.000 1.215 108 R HN 0.005 nan 8.270 nan 0.000 0.449 109 V N 3.146 123.106 119.914 0.076 0.000 2.482 109 V HA 0.395 4.514 4.120 -0.000 0.000 0.295 109 V C 0.166 176.315 176.094 0.091 0.000 1.026 109 V CA -0.688 61.663 62.300 0.085 0.000 0.856 109 V CB 1.634 33.481 31.823 0.039 0.000 1.001 109 V HN 0.976 nan 8.190 nan 0.000 0.424 110 T N 2.243 116.868 114.554 0.119 0.000 2.937 110 T HA 0.543 4.893 4.350 -0.000 0.000 0.283 110 T C -1.901 172.827 174.700 0.048 0.000 1.012 110 T CA -2.069 60.086 62.100 0.090 0.000 0.997 110 T CB 1.953 70.903 68.868 0.136 0.000 1.136 110 T HN 0.329 nan 8.240 nan 0.000 0.551 111 P HA -0.029 nan 4.420 nan 0.000 0.216 111 P C 0.826 178.129 177.300 0.006 0.000 1.150 111 P CA 1.148 64.258 63.100 0.017 0.000 0.843 111 P CB 0.069 31.779 31.700 0.016 0.000 0.787 112 N N -2.043 116.660 118.700 0.004 0.000 2.160 112 N HA 0.134 4.874 4.740 -0.000 0.000 0.226 112 N C -0.722 174.762 175.510 -0.044 0.000 1.256 112 N CA 0.182 53.222 53.050 -0.017 0.000 0.890 112 N CB 1.861 40.339 38.487 -0.015 0.000 1.116 112 N HN -0.026 nan 8.380 nan 0.000 0.517 113 V N 1.825 121.709 119.914 -0.050 0.000 2.709 113 V HA 0.542 4.662 4.120 -0.000 0.000 0.308 113 V C -0.448 175.549 176.094 -0.162 0.000 1.062 113 V CA -0.655 61.543 62.300 -0.170 0.000 0.901 113 V CB 2.816 34.465 31.823 -0.290 0.000 1.003 113 V HN -0.051 nan 8.190 nan 0.000 0.425 114 I N 4.017 124.449 120.570 -0.229 0.000 2.406 114 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 114 I C -1.168 174.795 176.117 -0.256 0.000 0.999 114 I CA -0.234 60.992 61.300 -0.123 0.000 1.124 114 I CB 1.686 39.665 38.000 -0.034 0.000 1.289 114 I HN 0.434 nan 8.210 nan 0.000 0.441 115 F N 3.734 123.548 119.950 -0.226 0.000 2.427 115 F HA 0.533 5.060 4.527 -0.000 0.000 0.346 115 F C 0.557 176.061 175.800 -0.494 0.000 1.120 115 F CA -0.655 57.098 58.000 -0.412 0.000 1.033 115 F CB 1.978 40.490 39.000 -0.812 0.000 1.126 115 F HN 0.338 nan 8.300 nan 0.000 0.462 116 T N 0.902 115.522 114.554 0.110 0.000 2.893 116 T HA 0.791 5.141 4.350 -0.000 0.000 0.293 116 T C -0.769 174.204 174.700 0.455 0.000 1.027 116 T CA -1.156 61.097 62.100 0.254 0.000 0.988 116 T CB 2.047 71.006 68.868 0.152 0.000 1.043 116 T HN 0.768 nan 8.240 nan 0.000 0.461 117 R N 0.896 121.672 120.500 0.460 0.000 2.803 117 R HA 0.935 5.274 4.340 -0.000 0.000 0.276 117 R C -0.123 176.311 176.300 0.222 0.000 0.978 117 R CA -1.063 55.223 56.100 0.310 0.000 0.939 117 R CB 1.859 32.285 30.300 0.209 0.000 1.179 117 R HN 0.980 nan 8.270 nan 0.000 0.472 118 G N 0.996 109.931 108.800 0.225 0.000 2.663 118 G HA2 0.681 4.641 3.960 -0.000 0.000 0.299 118 G HA3 0.681 4.641 3.960 -0.000 0.000 0.299 118 G C -1.633 173.459 174.900 0.319 0.000 1.372 118 G CA -0.954 44.249 45.100 0.172 0.000 0.781 118 G HN 0.618 nan 8.290 nan 0.000 0.491 119 F N -2.247 117.820 119.950 0.195 0.000 2.686 119 F HA 0.890 5.417 4.527 -0.000 0.000 0.311 119 F C -0.295 175.581 175.800 0.128 0.000 1.128 119 F CA -1.470 56.575 58.000 0.075 0.000 0.946 119 F CB 1.406 40.420 39.000 0.024 0.000 1.336 119 F HN 0.906 nan 8.300 nan 0.000 0.457 120 A N 1.398 124.349 122.820 0.220 0.000 2.355 120 A HA 0.905 5.225 4.320 -0.000 0.000 0.324 120 A C -1.716 176.068 177.584 0.333 0.000 1.117 120 A CA -0.688 51.445 52.037 0.161 0.000 0.785 120 A CB 1.009 20.009 19.000 -0.001 0.000 1.254 120 A HN 1.462 nan 8.150 nan 0.000 0.453 121 Y N -1.549 118.868 120.300 0.194 0.000 2.689 121 Y HA 0.639 5.189 4.550 -0.000 0.000 0.333 121 Y C 0.194 176.241 175.900 0.245 0.000 1.208 121 Y CA -0.802 57.426 58.100 0.215 0.000 1.055 121 Y CB 0.834 39.465 38.460 0.284 0.000 1.304 121 Y HN 0.541 nan 8.280 nan 0.000 0.455 122 Q N 0.107 120.104 119.800 0.327 0.000 2.642 122 Q HA 0.105 4.445 4.340 -0.000 0.000 0.202 122 Q C 0.306 176.484 176.000 0.297 0.000 0.845 122 Q CA 0.441 56.395 55.803 0.252 0.000 0.873 122 Q CB 0.424 29.273 28.738 0.184 0.000 1.190 122 Q HN 0.785 nan 8.270 nan 0.000 0.642 123 D N 1.222 121.782 120.400 0.266 0.000 2.306 123 D HA 0.002 4.641 4.640 -0.000 0.000 0.239 123 D C 0.131 176.553 176.300 0.203 0.000 1.105 123 D CA 1.235 55.346 54.000 0.186 0.000 0.950 123 D CB -0.439 40.431 40.800 0.116 0.000 1.036 123 D HN 0.276 nan 8.370 nan 0.000 0.428 124 D N 0.824 121.308 120.400 0.139 0.000 2.253 124 D HA 0.264 4.904 4.640 -0.000 0.000 0.249 124 D C -2.168 174.082 176.300 -0.083 0.000 1.049 124 D CA -1.481 52.529 54.000 0.017 0.000 0.929 124 D CB 0.876 41.656 40.800 -0.033 0.000 1.176 124 D HN -0.142 nan 8.370 nan 0.000 0.437 125 P HA 0.025 nan 4.420 nan 0.000 0.234 125 P C 1.630 178.724 177.300 -0.343 0.000 1.162 125 P CA 1.059 63.766 63.100 -0.655 0.000 0.759 125 P CB 0.049 31.399 31.700 -0.584 0.000 0.813 126 G N 0.584 109.278 108.800 -0.175 0.000 2.484 126 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 126 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 126 G C 0.542 175.386 174.900 -0.093 0.000 1.219 126 G CA 0.386 45.409 45.100 -0.128 0.000 0.791 126 G HN 0.326 nan 8.290 nan 0.000 0.550 127 Q N 1.518 121.321 119.800 0.006 0.000 2.571 127 Q HA 0.336 4.676 4.340 -0.000 0.000 0.243 127 Q C -2.908 173.189 176.000 0.162 0.000 1.055 127 Q CA -2.339 53.513 55.803 0.082 0.000 0.815 127 Q CB 1.995 30.813 28.738 0.135 0.000 1.151 127 Q HN 0.238 nan 8.270 nan 0.000 0.519 128 P HA 0.071 nan 4.420 nan 0.000 0.267 128 P C 0.839 178.008 177.300 -0.218 0.000 1.200 128 P CA -0.158 62.929 63.100 -0.022 0.000 0.772 128 P CB 1.246 32.821 31.700 -0.208 0.000 0.855 129 I N 0.684 121.116 120.570 -0.231 0.000 2.264 129 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 129 I C 1.286 177.186 176.117 -0.362 0.000 1.111 129 I CA 1.957 62.986 61.300 -0.450 0.000 1.382 129 I CB -0.293 37.648 38.000 -0.099 0.000 1.060 129 I HN 0.455 nan 8.210 nan 0.000 0.418 130 A N -1.441 121.164 122.820 -0.358 0.000 2.612 130 A HA 0.610 4.930 4.320 -0.000 0.000 0.293 130 A C -1.161 176.149 177.584 -0.457 0.000 1.075 130 A CA -0.648 51.110 52.037 -0.465 0.000 0.680 130 A CB 0.916 19.412 19.000 -0.841 0.000 1.279 130 A HN 0.096 nan 8.150 nan 0.000 0.411 131 H N -0.244 118.773 119.070 -0.088 0.000 2.492 131 H HA 0.689 5.245 4.556 -0.000 0.000 0.345 131 H C -1.133 174.187 175.328 -0.013 0.000 1.136 131 H CA -0.497 55.564 56.048 0.021 0.000 1.202 131 H CB 1.959 31.734 29.762 0.022 0.000 1.524 131 H HN 0.598 nan 8.280 nan 0.000 0.506 132 V N 3.700 123.711 119.914 0.161 0.000 2.760 132 V HA 0.438 4.558 4.120 -0.000 0.000 0.309 132 V C -1.199 174.984 176.094 0.148 0.000 1.077 132 V CA -0.512 61.850 62.300 0.102 0.000 0.910 132 V CB 2.009 33.864 31.823 0.053 0.000 1.008 132 V HN 0.475 nan 8.190 nan 0.000 0.424 133 V N 5.331 125.324 119.914 0.132 0.000 2.735 133 V HA 1.002 5.122 4.120 -0.000 0.000 0.310 133 V C 0.424 176.601 176.094 0.138 0.000 1.061 133 V CA 0.241 62.647 62.300 0.177 0.000 0.913 133 V CB 1.813 33.736 31.823 0.167 0.000 1.005 133 V HN 1.194 nan 8.190 nan 0.000 0.428 134 G N 2.025 110.927 108.800 0.170 0.000 2.718 134 G HA2 0.796 4.756 3.960 -0.000 0.000 0.295 134 G HA3 0.796 4.756 3.960 -0.000 0.000 0.295 134 G C -1.407 173.434 174.900 -0.098 0.000 1.421 134 G CA -0.107 44.980 45.100 -0.022 0.000 0.902 134 G HN 1.096 nan 8.290 nan 0.000 0.501 135 A N 0.274 122.814 122.820 -0.467 0.000 2.365 135 A HA 0.970 5.290 4.320 -0.000 0.000 0.318 135 A C -1.412 175.708 177.584 -0.774 0.000 1.091 135 A CA -0.619 51.095 52.037 -0.538 0.000 0.763 135 A CB 1.184 19.838 19.000 -0.576 0.000 1.248 135 A HN 0.647 nan 8.150 nan 0.000 0.442 138 R N 0.000 120.482 120.500 -0.029 0.000 2.786 138 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 138 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 138 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535