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 2h47_1_G DATA FIRST_RESID 9 DATA SEQUENCE GADHISLNPD LANEDEVNSc DYWRHcAVDG FLcSccGGTT TTcPPGSTPS DATA SEQUENCE PISXIGTcHN PHDGKDYLIS YHDccGKTAc GRcQcNTQTR ERPGYEFFLH DATA SEQUENCE NDVNWcMANE NSTFHcTTSV LVGLAK 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.910 174.900 0.017 0.000 0.946 9 G CA 0.000 45.107 45.100 0.011 0.000 0.502 10 A N -1.699 121.132 122.820 0.017 0.000 1.872 10 A HA 0.465 4.785 4.320 -0.000 0.000 0.214 10 A C 1.053 178.657 177.584 0.034 0.000 1.187 10 A CA 2.764 54.814 52.037 0.022 0.000 0.614 10 A CB -0.512 18.499 19.000 0.019 0.000 0.826 10 A HN 1.161 nan 8.150 nan 0.000 0.442 11 D N -4.364 116.059 120.400 0.039 0.000 4.539 11 D HA -0.054 4.586 4.640 -0.000 0.000 0.169 11 D C -1.115 175.246 176.300 0.101 0.000 0.966 11 D CA 0.258 54.297 54.000 0.065 0.000 0.982 11 D CB -0.678 40.166 40.800 0.073 0.000 0.676 11 D HN 0.261 nan 8.370 nan 0.000 0.692 12 H N 1.280 120.345 119.070 -0.008 0.000 2.727 12 H HA 0.455 5.011 4.556 0.000 0.000 0.330 12 H C 1.256 176.562 175.328 -0.037 0.000 0.986 12 H CA -0.273 55.760 56.048 -0.026 0.000 1.251 12 H CB 0.364 30.102 29.762 -0.040 0.000 1.493 12 H HN 0.451 nan 8.280 nan 0.000 0.515 13 I N 1.706 122.380 120.570 0.173 0.000 2.730 13 I HA -0.195 3.975 4.170 -0.000 0.000 0.266 13 I C 1.215 177.247 176.117 -0.142 0.000 1.228 13 I CA 1.667 62.973 61.300 0.011 0.000 1.445 13 I CB -0.346 37.678 38.000 0.040 0.000 1.102 13 I HN 0.358 nan 8.210 nan 0.000 0.464 14 S N 0.847 116.291 115.700 -0.428 0.000 2.603 14 S HA 0.207 4.677 4.470 -0.000 0.000 0.220 14 S C 1.449 175.920 174.600 -0.214 0.000 0.967 14 S CA -0.059 57.834 58.200 -0.511 0.000 0.920 14 S CB -0.310 62.297 63.200 -0.989 0.000 0.773 14 S HN 0.626 nan 8.310 nan 0.000 0.529 15 L N 0.975 122.117 121.223 -0.133 0.000 2.728 15 L HA 0.427 4.767 4.340 -0.000 0.000 0.238 15 L C 0.498 177.387 176.870 0.031 0.000 1.143 15 L CA -0.080 54.750 54.840 -0.017 0.000 0.937 15 L CB -0.208 41.802 42.059 -0.082 0.000 1.225 15 L HN 0.358 nan 8.230 nan 0.000 0.507 16 N N 0.547 119.271 118.700 0.041 0.000 2.576 16 N HA 0.214 4.954 4.740 -0.000 0.000 0.269 16 N C -2.162 173.383 175.510 0.058 0.000 1.058 16 N CA -1.364 51.710 53.050 0.039 0.000 0.860 16 N CB 2.151 40.651 38.487 0.020 0.000 1.249 16 N HN -0.221 nan 8.380 nan 0.000 0.525 17 P HA -0.141 nan 4.420 nan 0.000 0.215 17 P C 0.340 177.630 177.300 -0.017 0.000 1.157 17 P CA 1.161 64.293 63.100 0.053 0.000 0.874 17 P CB 0.270 32.012 31.700 0.069 0.000 0.790 18 D N -1.051 119.347 120.400 -0.004 0.000 2.384 18 D HA -0.050 4.590 4.640 -0.000 0.000 0.222 18 D C 1.072 177.363 176.300 -0.015 0.000 0.976 18 D CA 0.823 54.815 54.000 -0.013 0.000 0.915 18 D CB -0.121 40.677 40.800 -0.003 0.000 0.896 18 D HN 0.299 nan 8.370 nan 0.000 0.523 19 L N -0.077 121.139 121.223 -0.011 0.000 3.017 19 L HA 0.405 4.745 4.340 -0.000 0.000 0.255 19 L C 0.570 177.428 176.870 -0.019 0.000 1.247 19 L CA -0.344 54.490 54.840 -0.010 0.000 1.038 19 L CB 0.446 42.506 42.059 0.001 0.000 1.380 19 L HN -0.142 nan 8.230 nan 0.000 0.548 20 A N -0.732 122.062 122.820 -0.042 0.000 2.548 20 A HA 0.497 4.817 4.320 -0.000 0.000 0.262 20 A C -0.605 176.938 177.584 -0.069 0.000 1.271 20 A CA -0.692 51.309 52.037 -0.060 0.000 0.839 20 A CB 0.827 19.765 19.000 -0.104 0.000 1.381 20 A HN 0.218 nan 8.150 nan 0.000 0.468 21 N N 0.080 118.734 118.700 -0.077 0.000 2.422 21 N HA 0.145 4.885 4.740 -0.000 0.000 0.264 21 N C 0.216 175.669 175.510 -0.096 0.000 1.063 21 N CA -0.057 52.955 53.050 -0.063 0.000 0.959 21 N CB 1.210 39.674 38.487 -0.038 0.000 1.087 21 N HN 0.694 nan 8.380 nan 0.000 0.483 22 E N 1.249 121.405 120.200 -0.073 0.000 2.169 22 E HA -0.266 4.084 4.350 -0.000 0.000 0.202 22 E C 0.522 177.076 176.600 -0.078 0.000 1.016 22 E CA 1.559 57.914 56.400 -0.075 0.000 0.817 22 E CB 0.104 29.777 29.700 -0.045 0.000 0.736 22 E HN 0.631 nan 8.360 nan 0.000 0.462 23 D N -0.752 119.614 120.400 -0.057 0.000 2.434 23 D HA -0.038 4.602 4.640 -0.000 0.000 0.232 23 D C 1.143 177.416 176.300 -0.044 0.000 1.166 23 D CA 0.155 54.131 54.000 -0.041 0.000 0.830 23 D CB 0.175 40.964 40.800 -0.019 0.000 0.960 23 D HN 0.231 nan 8.370 nan 0.000 0.497 24 E N -0.572 119.566 120.200 -0.104 0.000 2.228 24 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 24 E C 1.851 178.284 176.600 -0.278 0.000 0.909 24 E CA 0.616 56.945 56.400 -0.118 0.000 0.911 24 E CB 0.380 30.003 29.700 -0.130 0.000 0.887 24 E HN 0.193 nan 8.360 nan 0.000 0.481 25 V N 0.604 120.228 119.914 -0.484 0.000 2.667 25 V HA -0.063 4.057 4.120 -0.000 0.000 0.252 25 V C 1.381 177.450 176.094 -0.041 0.000 1.065 25 V CA 1.418 63.344 62.300 -0.624 0.000 1.083 25 V CB -0.669 30.869 31.823 -0.475 0.000 0.692 25 V HN 0.122 nan 8.190 nan 0.000 0.468 26 N N 0.707 119.379 118.700 -0.048 0.000 2.461 26 N HA 0.089 4.829 4.740 -0.000 0.000 0.188 26 N C 0.747 176.274 175.510 0.029 0.000 1.134 26 N CA 0.613 53.665 53.050 0.003 0.000 0.878 26 N CB 0.128 38.604 38.487 -0.018 0.000 0.972 26 N HN 0.579 nan 8.380 nan 0.000 0.456 27 S N -0.955 114.790 115.700 0.074 0.000 2.617 27 S HA 0.183 4.653 4.470 -0.000 0.000 0.283 27 S C 1.306 176.013 174.600 0.179 0.000 1.189 27 S CA -0.692 57.572 58.200 0.105 0.000 1.036 27 S CB 0.795 64.064 63.200 0.114 0.000 1.014 27 S HN 0.300 nan 8.310 nan 0.000 0.522 28 c N 2.104 120.775 118.600 0.118 0.000 2.500 28 c HA 0.127 4.697 4.570 -0.000 0.000 0.273 28 c C 1.485 175.685 174.090 0.183 0.000 1.428 28 c CA -0.058 56.339 56.329 0.114 0.000 1.766 28 c CB -1.178 41.360 42.510 0.046 0.000 1.817 28 c HN 0.789 nan 8.230 nan 0.000 0.543 29 D N -0.877 119.640 120.400 0.195 0.000 2.328 29 D HA 0.042 4.682 4.640 -0.000 0.000 0.221 29 D C 0.353 176.823 176.300 0.283 0.000 1.072 29 D CA -0.044 54.076 54.000 0.200 0.000 0.850 29 D CB -0.161 40.734 40.800 0.158 0.000 0.922 29 D HN 0.622 nan 8.370 nan 0.000 0.516 30 Y N 1.942 122.340 120.300 0.164 0.000 2.610 30 Y HA -0.134 4.416 4.550 -0.000 0.000 0.332 30 Y C 1.888 177.797 175.900 0.014 0.000 1.201 30 Y CA -0.903 57.247 58.100 0.083 0.000 1.465 30 Y CB 0.686 39.133 38.460 -0.022 0.000 1.283 30 Y HN 0.104 nan 8.280 nan 0.000 0.563 31 W N 6.851 127.954 121.300 -0.328 0.000 2.305 31 W HA -0.286 4.374 4.660 0.000 0.000 0.308 31 W C 1.196 177.517 176.519 -0.330 0.000 1.226 31 W CA 1.784 58.957 57.345 -0.286 0.000 1.253 31 W CB -0.600 28.714 29.460 -0.243 0.000 1.146 31 W HN 0.684 nan 8.180 nan 0.000 0.507 32 R N 0.076 119.527 120.500 -1.748 0.000 2.313 32 R HA -0.014 4.326 4.340 -0.000 0.000 0.199 32 R C 0.897 176.892 176.300 -0.509 0.000 0.958 32 R CA 0.999 56.254 56.100 -1.409 0.000 1.047 32 R CB -0.981 28.198 30.300 -1.869 0.000 0.955 32 R HN 0.153 nan 8.270 nan 0.000 0.481 33 H N 0.656 119.624 119.070 -0.170 0.000 2.568 33 H HA 0.090 4.646 4.556 0.000 0.000 0.302 33 H C 1.356 176.700 175.328 0.026 0.000 1.065 33 H CA -0.480 55.599 56.048 0.051 0.000 1.140 33 H CB 0.189 29.982 29.762 0.051 0.000 1.474 33 H HN 0.433 nan 8.280 nan 0.000 0.545 34 c N -0.563 118.132 118.600 0.159 0.000 2.449 34 c HA 0.337 4.907 4.570 -0.000 0.000 0.283 34 c C 1.837 175.950 174.090 0.038 0.000 1.453 34 c CA 0.479 56.877 56.329 0.115 0.000 1.779 34 c CB -0.894 41.704 42.510 0.147 0.000 1.779 34 c HN 0.494 nan 8.230 nan 0.000 0.546 35 A N -0.115 122.648 122.820 -0.094 0.000 2.605 35 A HA 0.582 4.902 4.320 -0.000 0.000 0.292 35 A C 0.059 177.235 177.584 -0.680 0.000 1.055 35 A CA -0.024 51.841 52.037 -0.286 0.000 0.969 35 A CB -0.025 18.933 19.000 -0.070 0.000 1.236 35 A HN 0.328 nan 8.150 nan 0.000 0.534 36 V N 1.232 120.775 119.914 -0.617 0.000 2.530 36 V HA 0.333 4.453 4.120 -0.000 0.000 0.282 36 V C -0.524 175.386 176.094 -0.307 0.000 1.048 36 V CA 0.056 62.037 62.300 -0.531 0.000 0.997 36 V CB 1.359 32.997 31.823 -0.309 0.000 0.987 36 V HN 0.504 nan 8.190 nan 0.000 0.477 37 D N 3.321 123.545 120.400 -0.294 0.000 2.346 37 D HA 0.632 5.272 4.640 -0.000 0.000 0.255 37 D C 0.080 176.191 176.300 -0.316 0.000 1.276 37 D CA 0.665 54.502 54.000 -0.272 0.000 0.941 37 D CB 0.837 41.476 40.800 -0.269 0.000 1.199 37 D HN 0.790 nan 8.370 nan 0.000 0.537 38 G N 1.432 110.044 108.800 -0.314 0.000 2.513 38 G HA2 0.208 4.168 3.960 -0.000 0.000 0.182 38 G HA3 0.208 4.168 3.960 -0.000 0.000 0.182 38 G C -1.531 173.097 174.900 -0.454 0.000 1.190 38 G CA -0.866 44.010 45.100 -0.373 0.000 0.987 38 G HN 0.195 nan 8.290 nan 0.000 0.479 39 F N 1.230 121.279 119.950 0.165 0.000 2.467 39 F HA 0.568 5.095 4.527 -0.000 0.000 0.336 39 F C 0.659 176.420 175.800 -0.065 0.000 1.123 39 F CA -0.863 57.121 58.000 -0.027 0.000 0.964 39 F CB 1.926 40.840 39.000 -0.142 0.000 1.136 39 F HN 0.147 nan 8.300 nan 0.000 0.447 40 L N 3.466 124.727 121.223 0.063 0.000 2.565 40 L HA -0.017 4.323 4.340 -0.000 0.000 0.275 40 L C 0.939 177.815 176.870 0.010 0.000 1.137 40 L CA -0.359 54.458 54.840 -0.038 0.000 0.915 40 L CB 0.077 42.049 42.059 -0.144 0.000 1.232 40 L HN 0.953 nan 8.230 nan 0.000 0.473 41 c N 0.840 119.463 118.600 0.038 0.000 2.403 41 c HA -0.206 4.364 4.570 -0.000 0.000 0.279 41 c C 2.873 176.981 174.090 0.029 0.000 1.269 41 c CA 1.381 57.733 56.329 0.037 0.000 1.774 41 c CB -0.942 41.615 42.510 0.079 0.000 1.993 41 c HN 1.040 nan 8.230 nan 0.000 0.496 42 S N -0.780 114.941 115.700 0.036 0.000 2.493 42 S HA -0.166 4.304 4.470 -0.000 0.000 0.243 42 S C 1.115 175.717 174.600 0.003 0.000 0.991 42 S CA 1.788 60.005 58.200 0.028 0.000 0.957 42 S CB -0.769 62.458 63.200 0.046 0.000 0.756 42 S HN 0.744 nan 8.310 nan 0.000 0.521 43 c N -0.302 118.292 118.600 -0.009 0.000 3.183 43 c HA 0.457 5.027 4.570 -0.000 0.000 0.285 43 c C 1.479 175.544 174.090 -0.042 0.000 1.313 43 c CA -0.839 55.475 56.329 -0.025 0.000 1.711 43 c CB -1.354 41.139 42.510 -0.028 0.000 2.135 43 c HN 0.671 nan 8.230 nan 0.000 0.651 44 c N 1.350 119.928 118.600 -0.036 0.000 2.668 44 c HA 0.525 5.095 4.570 -0.000 0.000 0.301 44 c C 1.923 176.031 174.090 0.029 0.000 1.351 44 c CA 0.636 56.940 56.329 -0.041 0.000 1.757 44 c CB -1.689 40.754 42.510 -0.112 0.000 2.179 44 c HN 0.848 nan 8.230 nan 0.000 0.586 45 G N 0.350 109.158 108.800 0.012 0.000 2.179 45 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.220 45 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.220 45 G C 0.315 175.226 174.900 0.019 0.000 0.990 45 G CA 0.067 45.176 45.100 0.016 0.000 0.646 45 G HN 0.774 nan 8.290 nan 0.000 0.517 46 G N -1.059 107.757 108.800 0.027 0.000 3.212 46 G HA2 0.908 4.868 3.960 -0.000 0.000 0.188 46 G HA3 0.908 4.868 3.960 -0.000 0.000 0.188 46 G C 0.181 175.096 174.900 0.025 0.000 1.254 46 G CA 0.984 46.101 45.100 0.028 0.000 0.957 46 G HN 1.329 nan 8.290 nan 0.000 0.596 47 T N -4.333 110.240 114.554 0.033 0.000 2.762 47 T HA 0.466 4.816 4.350 -0.000 0.000 0.272 47 T C 1.490 176.227 174.700 0.061 0.000 0.982 47 T CA 0.758 62.879 62.100 0.035 0.000 1.013 47 T CB 1.006 69.889 68.868 0.025 0.000 1.309 47 T HN 0.903 nan 8.240 nan 0.000 0.572 48 T N -1.866 112.733 114.554 0.075 0.000 3.085 48 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 48 T C 1.419 176.172 174.700 0.089 0.000 1.127 48 T CA 1.288 63.460 62.100 0.120 0.000 1.103 48 T CB -0.946 68.011 68.868 0.149 0.000 0.921 48 T HN 0.935 nan 8.240 nan 0.000 0.510 49 T N -1.175 113.412 114.554 0.056 0.000 3.058 49 T HA 0.295 4.645 4.350 -0.000 0.000 0.278 49 T C 0.464 175.183 174.700 0.031 0.000 0.974 49 T CA 0.136 62.260 62.100 0.039 0.000 0.893 49 T CB 0.297 69.175 68.868 0.016 0.000 1.138 49 T HN 0.543 nan 8.240 nan 0.000 0.529 50 T N -0.387 114.189 114.554 0.037 0.000 2.876 50 T HA 0.645 4.995 4.350 -0.000 0.000 0.289 50 T C -0.175 174.549 174.700 0.040 0.000 1.014 50 T CA -0.698 61.419 62.100 0.027 0.000 0.986 50 T CB 1.069 69.947 68.868 0.017 0.000 1.021 50 T HN 0.226 nan 8.240 nan 0.000 0.458 51 c N 3.898 122.519 118.600 0.035 0.000 2.539 51 c HA 0.532 5.102 4.570 -0.000 0.000 0.392 51 c C -1.873 172.235 174.090 0.029 0.000 1.269 51 c CA -0.755 55.601 56.329 0.045 0.000 2.250 51 c CB 0.050 42.580 42.510 0.033 0.000 2.584 51 c HN 0.728 nan 8.230 nan 0.000 0.589 52 P HA 0.190 nan 4.420 nan 0.000 0.272 52 P C -2.514 174.768 177.300 -0.030 0.000 1.223 52 P CA -0.668 62.447 63.100 0.027 0.000 0.784 52 P CB -0.166 31.593 31.700 0.099 0.000 0.923 53 P HA -0.036 nan 4.420 nan 0.000 0.261 53 P C 1.023 178.275 177.300 -0.079 0.000 1.173 53 P CA 1.731 64.805 63.100 -0.043 0.000 0.760 53 P CB -0.069 31.612 31.700 -0.032 0.000 0.783 54 G N 1.835 110.591 108.800 -0.073 0.000 2.225 54 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 54 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 54 G C 0.341 175.166 174.900 -0.124 0.000 0.988 54 G CA 0.315 45.360 45.100 -0.092 0.000 0.625 54 G HN 0.775 nan 8.290 nan 0.000 0.527 55 S N -0.300 115.310 115.700 -0.149 0.000 2.687 55 S HA 0.776 5.246 4.470 -0.000 0.000 0.283 55 S C -0.211 174.357 174.600 -0.053 0.000 1.170 55 S CA 0.289 58.397 58.200 -0.154 0.000 1.008 55 S CB 2.216 65.280 63.200 -0.227 0.000 1.026 55 S HN 0.624 nan 8.310 nan 0.000 0.541 56 T N 2.858 117.404 114.554 -0.013 0.000 2.824 56 T HA 0.545 4.895 4.350 -0.000 0.000 0.282 56 T C -2.840 171.891 174.700 0.052 0.000 0.993 56 T CA -1.286 60.824 62.100 0.017 0.000 0.967 56 T CB 1.505 70.385 68.868 0.021 0.000 0.960 56 T HN 0.398 nan 8.240 nan 0.000 0.441 57 P HA 0.157 nan 4.420 nan 0.000 0.269 57 P C -0.392 176.958 177.300 0.083 0.000 1.209 57 P CA -0.363 62.768 63.100 0.052 0.000 0.776 57 P CB 0.391 32.084 31.700 -0.012 0.000 0.876 58 S N 2.675 118.464 115.700 0.149 0.000 2.525 58 S HA 0.384 4.854 4.470 -0.000 0.000 0.278 58 S C -1.646 173.068 174.600 0.191 0.000 1.234 58 S CA -1.229 57.096 58.200 0.208 0.000 1.058 58 S CB 0.959 64.349 63.200 0.316 0.000 0.983 58 S HN 0.348 nan 8.310 nan 0.000 0.495 59 P HA 0.113 nan 4.420 nan 0.000 0.229 59 P C 0.531 177.948 177.300 0.194 0.000 1.160 59 P CA 0.465 63.638 63.100 0.121 0.000 0.777 59 P CB -0.193 31.567 31.700 0.100 0.000 0.814 60 I N -3.136 117.589 120.570 0.258 0.000 3.133 60 I HA 0.738 4.908 4.170 -0.000 0.000 0.311 60 I C -0.347 175.771 176.117 0.003 0.000 1.072 60 I CA -1.213 60.186 61.300 0.165 0.000 1.015 60 I CB 2.259 40.454 38.000 0.325 0.000 1.233 60 I HN -0.162 nan 8.210 nan 0.000 0.473 64 G N 1.608 110.486 108.800 0.130 0.000 2.620 64 G HA2 0.657 4.617 3.960 -0.000 0.000 0.301 64 G HA3 0.657 4.617 3.960 -0.000 0.000 0.301 64 G C -1.322 173.651 174.900 0.121 0.000 1.347 64 G CA -0.377 44.861 45.100 0.230 0.000 0.971 64 G HN 0.422 nan 8.290 nan 0.000 0.488 65 T N 1.326 115.961 114.554 0.134 0.000 3.253 65 T HA 0.328 4.678 4.350 -0.000 0.000 0.391 65 T C 0.073 174.880 174.700 0.180 0.000 1.527 65 T CA -0.232 61.947 62.100 0.131 0.000 1.268 65 T CB -0.385 68.546 68.868 0.104 0.000 1.126 65 T HN 0.600 nan 8.240 nan 0.000 0.620 66 c N 2.319 121.051 118.600 0.220 0.000 2.466 66 c HA 0.447 5.017 4.570 -0.000 0.000 0.379 66 c C 0.778 175.117 174.090 0.415 0.000 1.251 66 c CA -0.858 55.646 56.329 0.291 0.000 2.263 66 c CB -0.516 42.131 42.510 0.229 0.000 2.511 66 c HN 0.824 nan 8.230 nan 0.000 0.573 67 H N 1.997 121.243 119.070 0.293 0.000 2.473 67 H HA 0.298 4.854 4.556 -0.000 0.000 0.327 67 H C 0.035 175.486 175.328 0.204 0.000 1.105 67 H CA 0.088 56.267 56.048 0.219 0.000 1.280 67 H CB 0.558 30.390 29.762 0.117 0.000 1.450 67 H HN 0.647 nan 8.280 nan 0.000 0.492 68 N N 6.452 124.775 118.700 -0.628 0.000 2.500 68 N HA 0.106 4.846 4.740 -0.000 0.000 0.236 68 N C -1.979 173.087 175.510 -0.738 0.000 1.022 68 N CA -2.236 50.228 53.050 -0.977 0.000 0.935 68 N CB 1.235 38.913 38.487 -1.347 0.000 1.147 68 N HN 0.547 nan 8.380 nan 0.000 0.512 69 P HA -0.094 nan 4.420 nan 0.000 0.228 69 P C 0.022 177.108 177.300 -0.356 0.000 1.151 69 P CA 1.158 64.124 63.100 -0.223 0.000 0.770 69 P CB 0.246 31.847 31.700 -0.164 0.000 0.786 70 H N -0.021 118.861 119.070 -0.313 0.000 2.563 70 H HA 0.039 4.595 4.556 -0.000 0.000 0.264 70 H C 0.826 176.127 175.328 -0.046 0.000 0.957 70 H CA 1.217 57.147 56.048 -0.197 0.000 1.173 70 H CB -0.029 29.523 29.762 -0.349 0.000 1.420 70 H HN 0.286 nan 8.280 nan 0.000 0.551 71 D N -1.883 118.491 120.400 -0.043 0.000 2.602 71 D HA 0.094 4.734 4.640 -0.000 0.000 0.265 71 D C 1.474 177.754 176.300 -0.034 0.000 1.454 71 D CA 0.241 54.274 54.000 0.055 0.000 0.795 71 D CB -0.501 40.419 40.800 0.201 0.000 1.140 71 D HN 0.201 nan 8.370 nan 0.000 0.486 72 G N 1.107 109.842 108.800 -0.108 0.000 2.256 72 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.279 72 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.279 72 G C 0.195 175.096 174.900 0.002 0.000 0.998 72 G CA 1.156 46.248 45.100 -0.014 0.000 0.720 72 G HN 0.533 nan 8.290 nan 0.000 0.521 73 K N -0.050 120.263 120.400 -0.145 0.000 2.168 73 K HA 0.552 4.872 4.320 -0.000 0.000 0.239 73 K C -0.786 175.744 176.600 -0.117 0.000 0.999 73 K CA -0.912 55.309 56.287 -0.111 0.000 0.900 73 K CB 1.066 33.456 32.500 -0.184 0.000 1.111 73 K HN 0.024 nan 8.250 nan 0.000 0.452 74 D N 0.815 121.152 120.400 -0.104 0.000 2.278 74 D HA 0.291 4.931 4.640 -0.000 0.000 0.245 74 D C -0.927 175.316 176.300 -0.096 0.000 1.052 74 D CA -0.205 53.825 54.000 0.049 0.000 0.834 74 D CB 1.077 41.941 40.800 0.108 0.000 1.194 74 D HN 0.280 nan 8.370 nan 0.000 0.481 75 Y N 0.096 120.470 120.300 0.125 0.000 2.562 75 Y HA 0.429 4.979 4.550 -0.000 0.000 0.343 75 Y C 0.305 176.256 175.900 0.085 0.000 1.025 75 Y CA -0.984 57.190 58.100 0.123 0.000 1.082 75 Y CB 1.489 40.084 38.460 0.225 0.000 1.264 75 Y HN 0.082 nan 8.280 nan 0.000 0.478 76 L N 3.922 125.256 121.223 0.183 0.000 2.292 76 L HA 0.422 4.762 4.340 -0.000 0.000 0.284 76 L C -0.938 175.913 176.870 -0.032 0.000 1.065 76 L CA -0.566 54.307 54.840 0.054 0.000 0.806 76 L CB 0.750 42.817 42.059 0.013 0.000 1.175 76 L HN 0.407 nan 8.230 nan 0.000 0.431 77 I N 2.327 122.791 120.570 -0.177 0.000 2.418 77 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 77 I C 0.128 175.857 176.117 -0.647 0.000 1.008 77 I CA -0.184 60.851 61.300 -0.442 0.000 1.104 77 I CB 1.636 39.247 38.000 -0.648 0.000 1.264 77 I HN 0.457 nan 8.210 nan 0.000 0.438 78 S N 5.929 121.330 115.700 -0.498 0.000 2.475 78 S HA 0.439 4.909 4.470 -0.000 0.000 0.281 78 S C -0.650 173.615 174.600 -0.558 0.000 1.198 78 S CA -0.233 57.675 58.200 -0.486 0.000 1.063 78 S CB 0.081 63.096 63.200 -0.309 0.000 0.972 78 S HN 0.323 nan 8.310 nan 0.000 0.486 79 Y N 4.963 125.091 120.300 -0.287 0.000 2.907 79 Y HA 0.263 4.813 4.550 -0.000 0.000 0.332 79 Y C 1.051 176.842 175.900 -0.183 0.000 1.211 79 Y CA -0.773 57.232 58.100 -0.158 0.000 1.387 79 Y CB 0.042 38.447 38.460 -0.091 0.000 1.396 79 Y HN 0.604 nan 8.280 nan 0.000 0.519 80 H N 1.277 120.397 119.070 0.083 0.000 2.707 80 H HA 0.106 4.662 4.556 -0.000 0.000 0.359 80 H C -0.469 174.979 175.328 0.201 0.000 1.113 80 H CA 0.183 56.290 56.048 0.099 0.000 1.422 80 H CB 1.030 30.822 29.762 0.050 0.000 1.443 80 H HN 0.491 nan 8.280 nan 0.000 0.591 81 D N 0.916 121.544 120.400 0.381 0.000 2.217 81 D HA 0.201 4.841 4.640 -0.000 0.000 0.248 81 D C -0.364 176.121 176.300 0.308 0.000 1.008 81 D CA -0.270 53.976 54.000 0.410 0.000 0.914 81 D CB 1.488 42.600 40.800 0.519 0.000 1.182 81 D HN 0.378 nan 8.370 nan 0.000 0.451 82 c N 1.851 120.604 118.600 0.255 0.000 2.295 82 c HA 0.612 5.182 4.570 -0.000 0.000 0.331 82 c C 0.507 174.691 174.090 0.158 0.000 1.280 82 c CA -0.631 55.797 56.329 0.165 0.000 1.746 82 c CB -0.613 41.983 42.510 0.143 0.000 2.328 82 c HN 0.602 nan 8.230 nan 0.000 0.521 83 c N 0.767 119.441 118.600 0.123 0.000 3.157 83 c HA 0.958 5.528 4.570 -0.000 0.000 0.368 83 c C 1.429 175.538 174.090 0.031 0.000 1.623 83 c CA 0.426 56.823 56.329 0.115 0.000 1.530 83 c CB 0.484 43.085 42.510 0.151 0.000 2.152 83 c HN 1.201 nan 8.230 nan 0.000 0.456 84 G N 0.328 109.149 108.800 0.035 0.000 2.217 84 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.246 84 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.246 84 G C -0.248 174.626 174.900 -0.043 0.000 0.990 84 G CA 0.565 45.661 45.100 -0.005 0.000 0.627 84 G HN 0.762 nan 8.290 nan 0.000 0.522 85 K N 0.663 121.025 120.400 -0.064 0.000 2.443 85 K HA 0.593 4.913 4.320 -0.000 0.000 0.251 85 K C 0.463 177.109 176.600 0.077 0.000 0.972 85 K CA -0.187 56.053 56.287 -0.079 0.000 0.833 85 K CB 1.725 34.002 32.500 -0.371 0.000 1.317 85 K HN 0.243 nan 8.250 nan 0.000 0.441 86 T N -1.048 113.559 114.554 0.089 0.000 2.813 86 T HA 0.274 4.624 4.350 -0.000 0.000 0.297 86 T C 0.514 175.270 174.700 0.094 0.000 1.036 86 T CA -0.882 61.274 62.100 0.092 0.000 1.044 86 T CB 0.755 69.650 68.868 0.046 0.000 0.993 86 T HN 0.619 nan 8.240 nan 0.000 0.535 87 A N 0.704 123.546 122.820 0.036 0.000 2.567 87 A HA 0.052 4.372 4.320 -0.000 0.000 0.263 87 A C 1.878 179.222 177.584 -0.399 0.000 1.030 87 A CA 0.069 52.059 52.037 -0.079 0.000 0.833 87 A CB -1.223 17.836 19.000 0.099 0.000 0.924 87 A HN 1.204 nan 8.150 nan 0.000 0.518 88 c N 2.876 121.027 118.600 -0.748 0.000 2.413 88 c HA 0.160 4.730 4.570 -0.000 0.000 0.277 88 c C 2.272 175.844 174.090 -0.862 0.000 1.265 88 c CA 1.549 57.394 56.329 -0.807 0.000 1.752 88 c CB -1.651 40.277 42.510 -0.970 0.000 1.998 88 c HN 2.280 nan 8.230 nan 0.000 0.489 89 G N 0.443 108.235 108.800 -1.680 0.000 2.168 89 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.263 89 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.263 89 G C 0.141 174.656 174.900 -0.642 0.000 0.977 89 G CA 0.589 44.962 45.100 -1.211 0.000 0.659 89 G HN 0.744 nan 8.290 nan 0.000 0.533 90 R N -1.525 118.646 120.500 -0.550 0.000 2.589 90 R HA 0.583 4.923 4.340 -0.000 0.000 0.293 90 R C 0.737 177.052 176.300 0.024 0.000 0.963 90 R CA -0.167 55.830 56.100 -0.171 0.000 0.905 90 R CB 1.292 31.498 30.300 -0.157 0.000 1.144 90 R HN 0.617 nan 8.270 nan 0.000 0.459 91 c N 2.213 120.849 118.600 0.060 0.000 4.067 91 c HA -0.135 4.435 4.570 -0.000 0.000 0.305 91 c C 0.584 174.772 174.090 0.163 0.000 1.305 91 c CA 0.428 56.805 56.329 0.079 0.000 2.111 91 c CB -2.215 40.310 42.510 0.025 0.000 1.339 91 c HN 0.799 nan 8.230 nan 0.000 0.668 92 Q N -0.029 119.903 119.800 0.221 0.000 2.304 92 Q HA 0.494 4.834 4.340 -0.000 0.000 0.260 92 Q C 0.052 176.051 176.000 -0.003 0.000 0.965 92 Q CA 0.256 56.147 55.803 0.146 0.000 0.898 92 Q CB 0.536 29.384 28.738 0.183 0.000 1.196 92 Q HN 0.819 nan 8.270 nan 0.000 0.402 93 c N 3.139 121.684 118.600 -0.092 0.000 2.971 93 c HA 0.576 5.146 4.570 -0.000 0.000 0.310 93 c C -0.290 173.723 174.090 -0.128 0.000 1.285 93 c CA -0.855 55.421 56.329 -0.089 0.000 1.593 93 c CB 1.658 44.111 42.510 -0.095 0.000 2.076 93 c HN 1.026 nan 8.230 nan 0.000 0.472 94 N N 0.281 118.922 118.700 -0.098 0.000 2.732 94 N HA 0.242 4.982 4.740 -0.000 0.000 0.235 94 N C -1.311 174.151 175.510 -0.079 0.000 1.466 94 N CA 0.091 53.077 53.050 -0.108 0.000 0.751 94 N CB 0.613 39.045 38.487 -0.092 0.000 1.317 94 N HN 0.715 nan 8.380 nan 0.000 0.525 95 T N 1.239 115.740 114.554 -0.088 0.000 2.767 95 T HA 0.302 4.652 4.350 -0.000 0.000 0.284 95 T C 0.227 174.885 174.700 -0.071 0.000 0.973 95 T CA -0.495 61.574 62.100 -0.053 0.000 0.996 95 T CB 1.529 70.383 68.868 -0.023 0.000 0.927 95 T HN 0.191 nan 8.240 nan 0.000 0.456 96 Q N 1.609 121.386 119.800 -0.037 0.000 2.206 96 Q HA 0.164 4.504 4.340 -0.000 0.000 0.265 96 Q C -0.034 175.967 176.000 0.002 0.000 0.866 96 Q CA -0.212 55.573 55.803 -0.030 0.000 1.073 96 Q CB 0.306 29.029 28.738 -0.024 0.000 1.165 96 Q HN 0.565 nan 8.270 nan 0.000 0.465 97 T N 2.016 116.582 114.554 0.020 0.000 2.799 97 T HA 0.118 4.468 4.350 -0.000 0.000 0.296 97 T C 0.864 175.600 174.700 0.061 0.000 0.947 97 T CA -0.067 62.061 62.100 0.047 0.000 1.141 97 T CB 0.477 69.389 68.868 0.073 0.000 0.891 97 T HN 0.313 nan 8.240 nan 0.000 0.533 98 R N -0.104 120.429 120.500 0.055 0.000 3.922 98 R HA -0.134 4.206 4.340 -0.000 0.000 0.447 98 R C 0.338 176.672 176.300 0.057 0.000 1.035 98 R CA 0.772 56.909 56.100 0.062 0.000 1.289 98 R CB -1.225 29.124 30.300 0.082 0.000 1.906 98 R HN 0.735 nan 8.270 nan 0.000 0.540 99 E N 2.105 122.332 120.200 0.044 0.000 2.384 99 E HA 0.103 4.453 4.350 -0.000 0.000 0.266 99 E C -0.108 176.506 176.600 0.023 0.000 1.012 99 E CA 0.484 56.908 56.400 0.040 0.000 0.901 99 E CB 0.560 30.271 29.700 0.019 0.000 0.967 99 E HN 0.021 nan 8.360 nan 0.000 0.435 100 R N 3.447 123.951 120.500 0.008 0.000 2.867 100 R HA 0.496 4.836 4.340 -0.000 0.000 0.268 100 R C -2.252 173.897 176.300 -0.253 0.000 1.014 100 R CA -2.179 53.873 56.100 -0.079 0.000 0.946 100 R CB 0.863 31.139 30.300 -0.041 0.000 1.208 100 R HN 0.406 nan 8.270 nan 0.000 0.477 101 P HA 0.026 nan 4.420 nan 0.000 0.280 101 P C 0.815 177.496 177.300 -1.031 0.000 1.278 101 P CA 0.107 62.645 63.100 -0.936 0.000 0.787 101 P CB 0.308 31.426 31.700 -0.970 0.000 1.163 102 G N -0.430 107.772 108.800 -0.998 0.000 2.470 102 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 102 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 102 G C 0.643 175.487 174.900 -0.093 0.000 1.121 102 G CA 0.618 45.516 45.100 -0.336 0.000 0.766 102 G HN 0.628 nan 8.290 nan 0.000 0.553 103 Y N -0.476 119.812 120.300 -0.020 0.000 2.473 103 Y HA 0.488 5.038 4.550 -0.000 0.000 0.329 103 Y C 0.689 176.612 175.900 0.038 0.000 1.207 103 Y CA -0.964 57.142 58.100 0.010 0.000 1.266 103 Y CB -0.374 38.079 38.460 -0.013 0.000 1.091 103 Y HN 0.227 nan 8.280 nan 0.000 0.501 104 E N -0.682 119.560 120.200 0.070 0.000 3.957 104 E HA 0.044 4.394 4.350 -0.000 0.000 0.172 104 E C 0.106 176.771 176.600 0.107 0.000 1.032 104 E CA -0.199 56.275 56.400 0.123 0.000 1.491 104 E CB -0.522 29.236 29.700 0.097 0.000 1.151 104 E HN 0.279 nan 8.360 nan 0.000 0.410 105 F N 0.683 120.576 119.950 -0.096 0.000 2.065 105 F HA -0.341 4.186 4.527 -0.000 0.000 0.290 105 F C 1.320 177.115 175.800 -0.008 0.000 1.079 105 F CA 2.024 59.937 58.000 -0.146 0.000 1.261 105 F CB -0.279 38.473 39.000 -0.414 0.000 0.968 105 F HN 0.255 nan 8.300 nan 0.000 0.496 106 F N -0.549 119.575 119.950 0.290 0.000 2.816 106 F HA 0.022 4.549 4.527 0.000 0.000 0.302 106 F C 1.313 177.113 175.800 0.000 0.000 1.178 106 F CA 0.159 58.199 58.000 0.068 0.000 1.421 106 F CB -0.281 38.723 39.000 0.007 0.000 1.114 106 F HN -0.037 nan 8.300 nan 0.000 0.573 107 L N -1.682 119.648 121.223 0.179 0.000 3.016 107 L HA 0.179 4.519 4.340 -0.000 0.000 0.267 107 L C 0.283 177.236 176.870 0.138 0.000 1.182 107 L CA -0.091 54.828 54.840 0.132 0.000 0.997 107 L CB -0.004 42.120 42.059 0.108 0.000 1.354 107 L HN 0.128 nan 8.230 nan 0.000 0.569 108 H N 1.680 120.750 119.070 0.001 0.000 2.473 108 H HA 0.191 4.747 4.556 -0.000 0.000 0.327 108 H C -0.021 175.304 175.328 -0.005 0.000 1.105 108 H CA -0.417 55.582 56.048 -0.082 0.000 1.280 108 H CB 1.318 30.942 29.762 -0.230 0.000 1.450 108 H HN 0.158 nan 8.280 nan 0.000 0.492 109 N N 3.162 121.743 118.700 -0.199 0.000 2.416 109 N HA 0.011 4.751 4.740 -0.000 0.000 0.267 109 N C -1.010 174.193 175.510 -0.512 0.000 1.294 109 N CA -0.429 52.457 53.050 -0.274 0.000 0.891 109 N CB 0.420 38.812 38.487 -0.159 0.000 1.238 109 N HN 0.492 nan 8.380 nan 0.000 0.508 110 D N 0.286 120.103 120.400 -0.971 0.000 2.462 110 D HA 0.114 4.754 4.640 -0.000 0.000 0.221 110 D C 0.107 176.001 176.300 -0.676 0.000 1.173 110 D CA 0.052 53.640 54.000 -0.686 0.000 0.831 110 D CB 1.490 42.062 40.800 -0.379 0.000 1.001 110 D HN 0.313 nan 8.370 nan 0.000 0.499 111 V N -1.285 118.114 119.914 -0.857 0.000 2.914 111 V HA 0.529 4.649 4.120 -0.000 0.000 0.314 111 V C -0.215 175.361 176.094 -0.864 0.000 1.084 111 V CA -1.270 60.570 62.300 -0.767 0.000 0.963 111 V CB 2.110 33.395 31.823 -0.896 0.000 1.025 111 V HN -0.180 nan 8.190 nan 0.000 0.432 112 N N 2.279 120.605 118.700 -0.622 0.000 2.420 112 N HA 0.227 4.967 4.740 -0.000 0.000 0.262 112 N C -0.028 175.195 175.510 -0.479 0.000 1.144 112 N CA -0.174 52.577 53.050 -0.497 0.000 0.952 112 N CB 0.491 38.824 38.487 -0.256 0.000 1.081 112 N HN 0.873 nan 8.380 nan 0.000 0.480 113 W N 2.391 123.625 121.300 -0.111 0.000 3.204 113 W HA 0.118 4.778 4.660 0.000 0.000 0.249 113 W C 0.903 177.479 176.519 0.095 0.000 1.322 113 W CA -0.560 56.786 57.345 0.002 0.000 1.593 113 W CB 0.228 29.685 29.460 -0.005 0.000 1.122 113 W HN 0.563 nan 8.180 nan 0.000 0.710 114 c N 0.534 119.265 118.600 0.220 0.000 2.855 114 c HA 0.049 4.619 4.570 -0.000 0.000 0.279 114 c C 2.600 176.782 174.090 0.154 0.000 1.270 114 c CA -0.146 56.319 56.329 0.226 0.000 1.702 114 c CB -1.453 41.207 42.510 0.251 0.000 1.949 114 c HN 0.507 nan 8.230 nan 0.000 0.618 115 M N 0.275 119.939 119.600 0.107 0.000 2.267 115 M HA -0.046 4.434 4.480 -0.000 0.000 0.263 115 M C 1.642 178.008 176.300 0.110 0.000 1.063 115 M CA 2.418 57.761 55.300 0.072 0.000 1.090 115 M CB -0.374 32.236 32.600 0.017 0.000 1.392 115 M HN 0.193 nan 8.290 nan 0.000 0.422 116 A N 0.289 123.206 122.820 0.161 0.000 2.390 116 A HA 0.296 4.616 4.320 -0.000 0.000 0.232 116 A C 0.429 178.090 177.584 0.127 0.000 1.233 116 A CA -0.528 51.599 52.037 0.149 0.000 0.907 116 A CB -0.285 18.830 19.000 0.192 0.000 0.967 116 A HN 0.542 nan 8.150 nan 0.000 0.512 117 N N 0.092 118.870 118.700 0.129 0.000 2.399 117 N HA 0.010 4.750 4.740 -0.000 0.000 0.250 117 N C 0.912 176.470 175.510 0.080 0.000 1.272 117 N CA 0.221 53.336 53.050 0.109 0.000 0.928 117 N CB 0.676 39.236 38.487 0.121 0.000 1.158 117 N HN 0.440 nan 8.380 nan 0.000 0.463 118 E N 0.672 120.911 120.200 0.065 0.000 2.097 118 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 118 E C 0.105 176.733 176.600 0.047 0.000 1.000 118 E CA 1.329 57.758 56.400 0.048 0.000 0.804 118 E CB 0.173 29.896 29.700 0.037 0.000 0.740 118 E HN 0.444 nan 8.360 nan 0.000 0.454 119 N N -0.912 117.819 118.700 0.053 0.000 2.410 119 N HA 0.033 4.773 4.740 -0.000 0.000 0.287 119 N C -0.431 175.124 175.510 0.074 0.000 1.044 119 N CA 0.244 53.325 53.050 0.053 0.000 0.881 119 N CB 1.687 40.198 38.487 0.040 0.000 1.405 119 N HN 0.080 nan 8.380 nan 0.000 0.490 120 S N 1.035 116.780 115.700 0.075 0.000 2.603 120 S HA -0.044 4.426 4.470 -0.000 0.000 0.220 120 S C 1.001 175.673 174.600 0.119 0.000 0.967 120 S CA -0.139 58.117 58.200 0.094 0.000 0.920 120 S CB -0.507 62.736 63.200 0.072 0.000 0.773 120 S HN 0.650 nan 8.310 nan 0.000 0.529 121 T N 1.081 115.704 114.554 0.114 0.000 2.901 121 T HA 0.361 4.711 4.350 -0.000 0.000 0.301 121 T C -0.423 174.411 174.700 0.223 0.000 1.012 121 T CA -0.702 61.486 62.100 0.148 0.000 1.135 121 T CB -0.045 68.887 68.868 0.108 0.000 0.936 121 T HN 0.249 nan 8.240 nan 0.000 0.539 122 F N 4.258 124.268 119.950 0.100 0.000 2.427 122 F HA 0.392 4.919 4.527 -0.000 0.000 0.352 122 F C 0.798 176.726 175.800 0.213 0.000 1.100 122 F CA -0.614 57.468 58.000 0.137 0.000 1.191 122 F CB 1.098 40.153 39.000 0.091 0.000 1.128 122 F HN 0.940 nan 8.300 nan 0.000 0.533 123 H N 4.259 122.944 119.070 -0.643 0.000 2.338 123 H HA 0.324 4.880 4.556 -0.000 0.000 0.291 123 H C -0.300 174.559 175.328 -0.782 0.000 0.989 123 H CA 1.148 56.878 56.048 -0.530 0.000 1.281 123 H CB 0.560 30.177 29.762 -0.240 0.000 1.484 123 H HN 0.709 nan 8.280 nan 0.000 0.576 124 c N -0.944 117.182 118.600 -0.789 0.000 3.306 124 c HA 0.694 5.264 4.570 -0.000 0.000 0.335 124 c C -0.780 173.344 174.090 0.056 0.000 1.382 124 c CA -0.690 55.392 56.329 -0.412 0.000 1.254 124 c CB 1.301 43.702 42.510 -0.182 0.000 1.555 124 c HN 0.437 nan 8.230 nan 0.000 0.463 125 T N 2.173 116.877 114.554 0.249 0.000 2.824 125 T HA 0.730 5.080 4.350 -0.000 0.000 0.280 125 T C 0.359 175.193 174.700 0.223 0.000 0.995 125 T CA -0.044 62.244 62.100 0.314 0.000 1.009 125 T CB 1.444 70.480 68.868 0.279 0.000 0.955 125 T HN 1.158 nan 8.240 nan 0.000 0.452 126 T N -0.708 113.996 114.554 0.251 0.000 2.923 126 T HA 0.639 4.989 4.350 -0.000 0.000 0.281 126 T C -0.093 174.765 174.700 0.264 0.000 0.995 126 T CA -0.886 61.345 62.100 0.218 0.000 0.985 126 T CB 1.249 70.225 68.868 0.179 0.000 1.114 126 T HN 0.316 nan 8.240 nan 0.000 0.548 127 S N 0.997 116.810 115.700 0.187 0.000 2.158 127 S HA 0.399 4.869 4.470 -0.000 0.000 0.160 127 S C -0.439 174.098 174.600 -0.105 0.000 1.693 127 S CA -0.685 57.545 58.200 0.050 0.000 1.251 127 S CB 0.342 63.640 63.200 0.163 0.000 1.153 127 S HN 0.674 nan 8.310 nan 0.000 0.439 128 V N 3.488 123.340 119.914 -0.103 0.000 2.470 128 V HA 0.212 4.332 4.120 -0.000 0.000 0.276 128 V C 0.272 176.279 176.094 -0.146 0.000 1.040 128 V CA -0.608 61.649 62.300 -0.071 0.000 1.008 128 V CB 0.692 32.545 31.823 0.050 0.000 0.990 128 V HN 0.649 nan 8.190 nan 0.000 0.477 129 L N 7.091 128.241 121.223 -0.121 0.000 2.385 129 L HA 0.208 4.548 4.340 -0.000 0.000 0.281 129 L C 0.876 177.733 176.870 -0.022 0.000 1.106 129 L CA 0.736 55.519 54.840 -0.096 0.000 0.856 129 L CB 1.009 43.022 42.059 -0.077 0.000 1.186 129 L HN 0.500 nan 8.230 nan 0.000 0.453 130 V N 4.723 124.631 119.914 -0.009 0.000 2.283 130 V HA 0.483 4.603 4.120 -0.000 0.000 0.239 130 V C 1.260 177.393 176.094 0.065 0.000 1.035 130 V CA 1.068 63.376 62.300 0.013 0.000 1.018 130 V CB -1.233 30.582 31.823 -0.013 0.000 0.658 130 V HN 1.013 nan 8.190 nan 0.000 0.459 131 G N -1.298 107.579 108.800 0.130 0.000 2.323 131 G HA2 0.328 4.288 3.960 -0.000 0.000 0.291 131 G HA3 0.328 4.288 3.960 -0.000 0.000 0.291 131 G C -1.635 173.354 174.900 0.147 0.000 1.278 131 G CA -0.954 44.248 45.100 0.170 0.000 0.860 131 G HN 0.156 nan 8.290 nan 0.000 0.504 132 L N 1.094 122.294 121.223 -0.039 0.000 2.416 132 L HA 0.532 4.872 4.340 -0.000 0.000 0.272 132 L C 1.181 177.972 176.870 -0.133 0.000 1.161 132 L CA -0.199 54.471 54.840 -0.283 0.000 0.845 132 L CB 1.050 42.911 42.059 -0.329 0.000 1.119 132 L HN 0.855 nan 8.230 nan 0.000 0.464 133 A N 4.452 127.197 122.820 -0.124 0.000 2.242 133 A HA 0.892 5.212 4.320 -0.000 0.000 0.304 133 A C -0.224 177.327 177.584 -0.055 0.000 1.100 133 A CA -0.295 51.714 52.037 -0.046 0.000 0.860 133 A CB 1.205 20.207 19.000 0.004 0.000 1.168 133 A HN 0.671 nan 8.150 nan 0.000 0.503 134 K N 0.000 120.386 120.400 -0.024 0.000 2.780 134 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 134 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 134 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543