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 1sdy_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASEPTTVSY EIANSPNAER GFHIHEFGDA DATA SEQUENCE TNGcVSAGPH FNPFKKTHGA PTDEVRHVGD MGNVKTDENG VAKGSFKDSL DATA SEQUENCE IKLIGPTSVV GRSVVIHAGQ DDLGKGDTEE SLKTGNAGPR PAcGVIGLTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.123 176.094 0.048 0.000 1.182 2 V CA 0.000 62.318 62.300 0.030 0.000 1.235 2 V CB 0.000 31.838 31.823 0.024 0.000 1.184 3 Q N 0.170 120.000 119.800 0.051 0.000 2.296 3 Q HA 0.757 5.096 4.340 -0.001 0.000 0.254 3 Q C -0.863 175.185 176.000 0.081 0.000 0.936 3 Q CA 0.466 56.312 55.803 0.072 0.000 0.834 3 Q CB 2.552 31.320 28.738 0.049 0.000 1.340 3 Q HN 0.517 nan 8.270 nan 0.000 0.428 4 A N 1.958 124.864 122.820 0.144 0.000 2.527 4 A HA 0.952 5.272 4.320 -0.001 0.000 0.293 4 A C -1.675 176.068 177.584 0.265 0.000 1.117 4 A CA -0.622 51.501 52.037 0.143 0.000 0.723 4 A CB 2.188 21.211 19.000 0.039 0.000 1.313 4 A HN 0.478 nan 8.150 nan 0.000 0.411 5 V N -0.582 119.456 119.914 0.207 0.000 3.012 5 V HA 0.801 4.920 4.120 -0.001 0.000 0.307 5 V C -0.966 175.248 176.094 0.200 0.000 1.166 5 V CA 0.177 62.613 62.300 0.228 0.000 0.974 5 V CB 1.994 33.890 31.823 0.122 0.000 1.040 5 V HN 2.038 nan 8.190 nan 0.000 0.428 6 A N 5.134 128.100 122.820 0.243 0.000 2.332 6 A HA 0.774 5.094 4.320 -0.001 0.000 0.300 6 A C -1.010 176.654 177.584 0.134 0.000 1.153 6 A CA -0.475 51.671 52.037 0.182 0.000 0.764 6 A CB 1.608 20.745 19.000 0.228 0.000 1.174 6 A HN 1.037 nan 8.150 nan 0.000 0.467 7 V N 4.690 124.658 119.914 0.089 0.000 2.389 7 V HA 0.173 4.293 4.120 -0.001 0.000 0.264 7 V C 0.138 176.270 176.094 0.064 0.000 1.049 7 V CA -0.034 62.308 62.300 0.069 0.000 0.932 7 V CB 0.542 32.394 31.823 0.048 0.000 1.011 7 V HN 0.718 nan 8.190 nan 0.000 0.475 8 L N 6.331 127.597 121.223 0.071 0.000 2.319 8 L HA 0.517 4.857 4.340 -0.001 0.000 0.280 8 L C 0.238 177.129 176.870 0.035 0.000 1.099 8 L CA 0.025 54.900 54.840 0.058 0.000 0.828 8 L CB 0.240 42.342 42.059 0.071 0.000 1.150 8 L HN 0.571 nan 8.230 nan 0.000 0.442 9 K N 1.584 121.997 120.400 0.023 0.000 2.509 9 K HA 0.848 5.167 4.320 -0.001 0.000 0.266 9 K C -0.354 176.249 176.600 0.004 0.000 0.987 9 K CA -0.736 55.559 56.287 0.013 0.000 0.868 9 K CB 2.803 35.311 32.500 0.013 0.000 1.421 9 K HN 0.764 nan 8.250 nan 0.000 0.444 10 G N -0.107 108.694 108.800 0.002 0.000 2.435 10 G HA2 0.148 4.107 3.960 -0.001 0.000 0.296 10 G HA3 0.148 4.107 3.960 -0.001 0.000 0.296 10 G C -1.331 173.568 174.900 -0.001 0.000 1.240 10 G CA -0.437 44.662 45.100 -0.003 0.000 0.872 10 G HN 0.523 nan 8.290 nan 0.000 0.480 11 D N 0.177 120.576 120.400 -0.001 0.000 2.513 11 D HA 0.343 4.982 4.640 -0.001 0.000 0.222 11 D C 1.286 177.587 176.300 0.002 0.000 1.210 11 D CA 0.608 54.608 54.000 0.001 0.000 0.825 11 D CB 1.359 42.160 40.800 0.001 0.000 1.037 11 D HN 0.502 nan 8.370 nan 0.000 0.506 12 A N 0.238 123.059 122.820 0.001 0.000 2.545 12 A HA 0.559 4.878 4.320 -0.001 0.000 0.277 12 A C 1.616 179.202 177.584 0.003 0.000 1.301 12 A CA 0.360 52.398 52.037 0.003 0.000 0.935 12 A CB -0.002 19.000 19.000 0.003 0.000 1.093 12 A HN 0.154 nan 8.150 nan 0.000 0.519 13 G N -0.974 107.827 108.800 0.003 0.000 2.205 13 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.261 13 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.261 13 G C 0.633 175.535 174.900 0.003 0.000 0.980 13 G CA 0.507 45.609 45.100 0.003 0.000 0.632 13 G HN 1.793 nan 8.290 nan 0.000 0.533 14 V N 1.140 121.055 119.914 0.002 0.000 2.555 14 V HA 0.753 4.872 4.120 -0.001 0.000 0.286 14 V C 0.235 176.332 176.094 0.005 0.000 1.044 14 V CA 1.044 63.345 62.300 0.002 0.000 1.026 14 V CB 1.476 33.298 31.823 -0.001 0.000 0.981 14 V HN 1.929 nan 8.190 nan 0.000 0.480 15 S N 4.082 119.787 115.700 0.008 0.000 2.565 15 S HA 0.980 5.450 4.470 -0.001 0.000 0.269 15 S C -0.482 174.131 174.600 0.021 0.000 1.153 15 S CA 0.035 58.244 58.200 0.015 0.000 0.835 15 S CB 1.504 64.712 63.200 0.013 0.000 1.122 15 S HN 2.299 nan 8.310 nan 0.000 0.462 16 G N -0.283 108.537 108.800 0.033 0.000 2.320 16 G HA2 0.532 4.491 3.960 -0.001 0.000 0.296 16 G HA3 0.532 4.491 3.960 -0.001 0.000 0.296 16 G C -1.966 172.969 174.900 0.058 0.000 1.306 16 G CA 0.109 45.234 45.100 0.042 0.000 0.836 16 G HN 1.740 nan 8.290 nan 0.000 0.517 17 V N -0.428 119.526 119.914 0.066 0.000 2.709 17 V HA 0.759 4.879 4.120 -0.001 0.000 0.308 17 V C -0.989 175.160 176.094 0.093 0.000 1.062 17 V CA -0.622 61.722 62.300 0.073 0.000 0.901 17 V CB 1.781 33.630 31.823 0.044 0.000 1.003 17 V HN 0.968 nan 8.190 nan 0.000 0.425 18 V N 6.795 126.774 119.914 0.109 0.000 2.448 18 V HA 0.566 4.685 4.120 -0.001 0.000 0.295 18 V C -0.133 175.909 176.094 -0.086 0.000 1.025 18 V CA -0.816 61.514 62.300 0.049 0.000 0.859 18 V CB 1.780 33.682 31.823 0.132 0.000 0.988 18 V HN 0.834 nan 8.190 nan 0.000 0.431 19 K N 3.924 124.177 120.400 -0.246 0.000 2.274 19 K HA 0.648 4.967 4.320 -0.001 0.000 0.262 19 K C -1.572 174.748 176.600 -0.466 0.000 0.961 19 K CA -0.401 55.757 56.287 -0.214 0.000 0.833 19 K CB 1.684 34.121 32.500 -0.105 0.000 1.102 19 K HN 0.482 nan 8.250 nan 0.000 0.436 20 F N 1.418 121.366 119.950 -0.003 0.000 2.458 20 F HA 0.347 4.873 4.527 -0.001 0.000 0.336 20 F C 0.283 176.074 175.800 -0.014 0.000 1.114 20 F CA -0.723 57.267 58.000 -0.016 0.000 0.987 20 F CB 1.699 40.693 39.000 -0.010 0.000 1.130 20 F HN 0.378 nan 8.300 nan 0.000 0.458 21 E N 2.619 122.895 120.200 0.126 0.000 2.246 21 E HA 0.323 4.673 4.350 -0.001 0.000 0.266 21 E C -1.549 175.098 176.600 0.078 0.000 0.880 21 E CA -0.693 55.756 56.400 0.081 0.000 0.762 21 E CB 1.801 31.524 29.700 0.038 0.000 1.180 21 E HN 0.728 nan 8.360 nan 0.000 0.416 22 Q N 3.516 123.359 119.800 0.072 0.000 2.374 22 Q HA 0.429 4.769 4.340 -0.001 0.000 0.250 22 Q C -0.782 175.244 176.000 0.044 0.000 0.918 22 Q CA -0.150 55.690 55.803 0.061 0.000 0.778 22 Q CB 1.498 30.277 28.738 0.070 0.000 1.328 22 Q HN 0.672 nan 8.270 nan 0.000 0.445 23 A N 2.389 125.231 122.820 0.037 0.000 1.930 23 A HA -0.032 4.287 4.320 -0.001 0.000 0.215 23 A C 1.279 178.879 177.584 0.027 0.000 1.176 23 A CA 2.023 54.077 52.037 0.029 0.000 0.632 23 A CB 0.061 19.076 19.000 0.025 0.000 0.819 23 A HN 0.800 nan 8.150 nan 0.000 0.445 24 S N -3.184 112.534 115.700 0.030 0.000 4.471 24 S HA 0.366 4.835 4.470 -0.001 0.000 0.191 24 S C -0.078 174.542 174.600 0.032 0.000 1.128 24 S CA 0.406 58.623 58.200 0.027 0.000 1.153 24 S CB 0.525 63.739 63.200 0.023 0.000 1.583 24 S HN 0.479 nan 8.310 nan 0.000 0.590 25 E N 1.174 121.396 120.200 0.037 0.000 8.471 25 E HA -0.049 4.300 4.350 -0.001 0.000 0.493 25 E C -3.106 173.525 176.600 0.052 0.000 1.181 25 E CA 0.008 56.432 56.400 0.040 0.000 2.199 25 E CB -1.202 28.519 29.700 0.035 0.000 0.985 25 E HN 0.454 nan 8.360 nan 0.000 0.262 26 P HA 0.190 nan 4.420 nan 0.000 0.276 26 P C -0.683 176.663 177.300 0.075 0.000 1.244 26 P CA -0.229 62.913 63.100 0.071 0.000 0.801 26 P CB 0.632 32.376 31.700 0.074 0.000 1.006 27 T N 1.054 115.666 114.554 0.097 0.000 2.882 27 T HA 0.358 4.707 4.350 -0.001 0.000 0.287 27 T C 0.015 174.756 174.700 0.067 0.000 0.992 27 T CA -0.035 62.127 62.100 0.104 0.000 1.076 27 T CB 0.205 69.170 68.868 0.163 0.000 0.961 27 T HN 0.249 nan 8.240 nan 0.000 0.490 28 T N 2.849 117.417 114.554 0.025 0.000 2.758 28 T HA 0.462 4.811 4.350 -0.001 0.000 0.285 28 T C -0.186 174.406 174.700 -0.180 0.000 0.981 28 T CA -0.508 61.552 62.100 -0.066 0.000 0.965 28 T CB 0.733 69.570 68.868 -0.052 0.000 0.927 28 T HN 0.313 nan 8.240 nan 0.000 0.448 29 V N 4.339 124.006 119.914 -0.411 0.000 2.370 29 V HA 0.607 4.726 4.120 -0.001 0.000 0.279 29 V C 0.097 175.881 176.094 -0.517 0.000 1.029 29 V CA -0.778 61.137 62.300 -0.641 0.000 0.870 29 V CB 1.262 32.540 31.823 -0.910 0.000 0.984 29 V HN 1.035 nan 8.190 nan 0.000 0.451 30 S N 4.913 120.399 115.700 -0.357 0.000 2.594 30 S HA 0.846 5.315 4.470 -0.001 0.000 0.296 30 S C -1.055 173.478 174.600 -0.112 0.000 1.124 30 S CA -0.774 57.278 58.200 -0.247 0.000 1.011 30 S CB 1.407 64.470 63.200 -0.228 0.000 1.016 30 S HN 0.766 nan 8.310 nan 0.000 0.485 31 Y N -0.823 119.402 120.300 -0.126 0.000 2.576 31 Y HA 0.843 5.393 4.550 0.000 0.000 0.346 31 Y C -0.602 175.242 175.900 -0.095 0.000 1.018 31 Y CA -1.129 56.917 58.100 -0.091 0.000 1.050 31 Y CB 1.574 39.971 38.460 -0.106 0.000 1.280 31 Y HN 0.723 nan 8.280 nan 0.000 0.474 32 E N 2.829 123.093 120.200 0.106 0.000 2.378 32 E HA 0.490 4.839 4.350 -0.001 0.000 0.282 32 E C -2.045 174.592 176.600 0.061 0.000 0.910 32 E CA -0.338 56.085 56.400 0.039 0.000 0.816 32 E CB 1.395 31.079 29.700 -0.028 0.000 1.359 32 E HN 0.795 nan 8.360 nan 0.000 0.397 33 I N 2.143 122.749 120.570 0.061 0.000 2.533 33 I HA 0.596 4.765 4.170 -0.001 0.000 0.290 33 I C -0.458 175.663 176.117 0.007 0.000 1.056 33 I CA -0.930 60.382 61.300 0.021 0.000 1.057 33 I CB 2.132 40.118 38.000 -0.024 0.000 1.240 33 I HN 0.440 nan 8.210 nan 0.000 0.423 34 A N 6.189 129.012 122.820 0.004 0.000 2.293 34 A HA 0.859 5.179 4.320 -0.001 0.000 0.312 34 A C -0.449 177.135 177.584 -0.001 0.000 1.309 34 A CA -0.267 51.770 52.037 0.001 0.000 0.839 34 A CB 0.407 19.408 19.000 0.002 0.000 1.155 34 A HN 0.876 nan 8.150 nan 0.000 0.501 35 N N 0.044 118.742 118.700 -0.004 0.000 4.457 35 N HA -0.023 4.717 4.740 -0.001 0.000 0.224 35 N C -0.928 174.581 175.510 -0.000 0.000 1.216 35 N CA -0.751 52.297 53.050 -0.004 0.000 0.711 35 N CB 0.341 38.821 38.487 -0.011 0.000 1.592 35 N HN 0.464 nan 8.380 nan 0.000 0.412 36 S N 1.817 117.518 115.700 0.002 0.000 2.572 36 S HA 0.291 4.760 4.470 -0.001 0.000 0.279 36 S C -2.277 172.324 174.600 0.002 0.000 1.341 36 S CA -0.455 57.748 58.200 0.004 0.000 1.043 36 S CB 0.322 63.526 63.200 0.006 0.000 0.887 36 S HN 0.248 nan 8.310 nan 0.000 0.516 37 P HA 0.227 nan 4.420 nan 0.000 0.284 37 P C -0.670 176.632 177.300 0.003 0.000 1.253 37 P CA -0.390 62.711 63.100 0.002 0.000 0.800 37 P CB 0.242 31.943 31.700 0.002 0.000 0.961 38 N N -0.917 117.785 118.700 0.003 0.000 2.714 38 N HA -0.157 4.582 4.740 -0.001 0.000 0.253 38 N C -0.295 175.217 175.510 0.004 0.000 1.024 38 N CA 1.279 54.331 53.050 0.004 0.000 0.726 38 N CB -1.555 36.934 38.487 0.004 0.000 0.908 38 N HN 0.666 nan 8.380 nan 0.000 0.542 39 A N -0.129 122.693 122.820 0.004 0.000 2.486 39 A HA 0.728 5.048 4.320 -0.001 0.000 0.289 39 A C -0.585 177.001 177.584 0.003 0.000 1.176 39 A CA -0.617 51.423 52.037 0.004 0.000 0.757 39 A CB 1.794 20.797 19.000 0.005 0.000 1.337 39 A HN 0.165 nan 8.150 nan 0.000 0.423 40 E N 0.784 120.988 120.200 0.005 0.000 2.155 40 E HA 0.452 4.801 4.350 -0.001 0.000 0.264 40 E C -1.024 175.581 176.600 0.008 0.000 0.886 40 E CA -0.723 55.680 56.400 0.004 0.000 0.752 40 E CB 1.218 30.924 29.700 0.010 0.000 1.133 40 E HN 0.416 nan 8.360 nan 0.000 0.414 41 R N 1.361 121.859 120.500 -0.003 0.000 2.562 41 R HA 0.395 4.734 4.340 -0.001 0.000 0.298 41 R C 0.052 176.362 176.300 0.016 0.000 0.961 41 R CA -0.897 55.210 56.100 0.011 0.000 0.881 41 R CB 1.715 32.013 30.300 -0.003 0.000 1.159 41 R HN 0.618 nan 8.270 nan 0.000 0.450 42 G N 1.767 110.590 108.800 0.038 0.000 2.380 42 G HA2 0.215 4.175 3.960 -0.001 0.000 0.242 42 G HA3 0.215 4.175 3.960 -0.001 0.000 0.242 42 G C -0.992 173.882 174.900 -0.045 0.000 1.298 42 G CA 0.108 45.174 45.100 -0.056 0.000 0.878 42 G HN 0.370 nan 8.290 nan 0.000 0.542 43 F N 2.981 122.692 119.950 -0.398 0.000 2.577 43 F HA 0.507 5.033 4.527 -0.002 0.000 0.344 43 F C -0.218 175.562 175.800 -0.033 0.000 1.145 43 F CA -1.210 56.669 58.000 -0.203 0.000 0.996 43 F CB 0.918 39.829 39.000 -0.149 0.000 1.248 43 F HN 0.636 nan 8.300 nan 0.000 0.447 44 H N 4.387 123.461 119.070 0.006 0.000 2.985 44 H HA 0.574 5.129 4.556 -0.001 0.000 0.360 44 H C -0.898 174.439 175.328 0.016 0.000 1.221 44 H CA -1.236 54.791 56.048 -0.035 0.000 1.121 44 H CB 2.549 32.361 29.762 0.083 0.000 1.854 44 H HN 0.311 nan 8.280 nan 0.000 0.551 45 I N 2.751 123.419 120.570 0.162 0.000 2.291 45 I HA 0.116 4.286 4.170 -0.001 0.000 0.290 45 I C 0.093 176.347 176.117 0.228 0.000 1.050 45 I CA -0.160 61.235 61.300 0.158 0.000 1.245 45 I CB 0.121 38.178 38.000 0.094 0.000 1.405 45 I HN 0.424 nan 8.210 nan 0.000 0.478 46 H N 4.917 124.043 119.070 0.093 0.000 2.547 46 H HA 0.085 4.640 4.556 -0.001 0.000 0.362 46 H C 0.787 176.061 175.328 -0.090 0.000 1.181 46 H CA -0.224 55.873 56.048 0.081 0.000 1.376 46 H CB 1.964 31.783 29.762 0.096 0.000 1.488 46 H HN 0.629 nan 8.280 nan 0.000 0.583 47 E N 2.015 122.109 120.200 -0.178 0.000 2.058 47 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 47 E C -0.385 175.969 176.600 -0.409 0.000 0.997 47 E CA 1.096 57.240 56.400 -0.426 0.000 0.801 47 E CB 0.221 29.450 29.700 -0.786 0.000 0.746 47 E HN 0.249 nan 8.360 nan 0.000 0.450 48 F N -0.563 119.389 119.950 0.003 0.000 2.421 48 F HA 0.397 4.923 4.527 -0.001 0.000 0.337 48 F C 1.033 176.815 175.800 -0.030 0.000 1.105 48 F CA -0.817 57.166 58.000 -0.028 0.000 1.049 48 F CB 1.625 40.623 39.000 -0.004 0.000 1.139 48 F HN -0.119 nan 8.300 nan 0.000 0.479 49 G N 1.346 110.232 108.800 0.143 0.000 3.574 49 G HA2 0.073 4.033 3.960 -0.001 0.000 0.262 49 G HA3 0.073 4.033 3.960 -0.001 0.000 0.262 49 G C -0.674 174.261 174.900 0.059 0.000 1.231 49 G CA -0.129 45.005 45.100 0.057 0.000 1.608 49 G HN 0.497 nan 8.290 nan 0.000 0.628 50 D N 0.483 120.942 120.400 0.099 0.000 2.344 50 D HA 0.512 5.152 4.640 -0.001 0.000 0.239 50 D C 0.410 176.733 176.300 0.038 0.000 1.064 50 D CA -0.709 53.317 54.000 0.044 0.000 0.829 50 D CB 1.738 42.542 40.800 0.007 0.000 1.129 50 D HN 0.044 nan 8.370 nan 0.000 0.506 51 A N 3.076 125.904 122.820 0.013 0.000 2.594 51 A HA 0.187 4.506 4.320 -0.001 0.000 0.287 51 A C 1.583 179.168 177.584 0.001 0.000 1.227 51 A CA -0.208 51.835 52.037 0.010 0.000 0.952 51 A CB -0.065 18.939 19.000 0.008 0.000 1.161 51 A HN 0.566 nan 8.150 nan 0.000 0.524 52 T N 0.958 115.508 114.554 -0.007 0.000 2.653 52 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 52 T C 1.091 175.787 174.700 -0.006 0.000 1.035 52 T CA 2.335 64.427 62.100 -0.012 0.000 1.154 52 T CB -0.327 68.528 68.868 -0.023 0.000 0.862 52 T HN 0.698 nan 8.240 nan 0.000 0.441 53 N N 0.661 119.360 118.700 -0.001 0.000 2.389 53 N HA 0.474 5.214 4.740 -0.001 0.000 0.260 53 N C 0.427 175.940 175.510 0.004 0.000 1.191 53 N CA 0.020 53.071 53.050 0.001 0.000 0.885 53 N CB 1.084 39.572 38.487 0.003 0.000 1.162 53 N HN 0.543 nan 8.380 nan 0.000 0.512 54 G N -0.068 108.734 108.800 0.003 0.000 2.627 54 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.214 54 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.214 54 G C 0.839 175.739 174.900 -0.001 0.000 1.331 54 G CA -0.425 44.675 45.100 -0.000 0.000 0.891 54 G HN 0.280 nan 8.290 nan 0.000 0.539 55 c N -0.737 117.853 118.600 -0.017 0.000 2.410 55 c HA 0.070 4.639 4.570 -0.001 0.000 0.281 55 c C 2.977 177.050 174.090 -0.029 0.000 1.318 55 c CA 1.147 57.451 56.329 -0.043 0.000 1.776 55 c CB -1.436 41.023 42.510 -0.085 0.000 1.942 55 c HN 0.646 nan 8.230 nan 0.000 0.508 56 V N 1.078 120.993 119.914 0.002 0.000 2.759 56 V HA -0.156 3.964 4.120 -0.001 0.000 0.256 56 V C 2.310 178.442 176.094 0.064 0.000 1.080 56 V CA 2.081 64.401 62.300 0.033 0.000 1.101 56 V CB -0.396 31.444 31.823 0.028 0.000 0.698 56 V HN 0.614 nan 8.190 nan 0.000 0.477 57 S N 0.054 115.789 115.700 0.058 0.000 2.561 57 S HA 0.056 4.526 4.470 -0.001 0.000 0.225 57 S C 1.908 176.612 174.600 0.173 0.000 0.977 57 S CA 0.779 59.027 58.200 0.080 0.000 0.926 57 S CB -0.082 63.140 63.200 0.036 0.000 0.769 57 S HN 0.641 nan 8.310 nan 0.000 0.533 58 A N 1.110 124.036 122.820 0.176 0.000 2.235 58 A HA 0.509 4.829 4.320 -0.001 0.000 0.208 58 A C 1.330 179.117 177.584 0.337 0.000 1.172 58 A CA 0.622 52.806 52.037 0.246 0.000 0.786 58 A CB -0.912 18.154 19.000 0.110 0.000 0.804 58 A HN 0.709 nan 8.150 nan 0.000 0.479 59 G N -0.671 108.356 108.800 0.379 0.000 2.750 59 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.228 59 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.228 59 G C -2.700 172.293 174.900 0.154 0.000 1.367 59 G CA -0.277 44.951 45.100 0.214 0.000 0.871 59 G HN 0.425 nan 8.290 nan 0.000 0.560 60 P HA 0.358 nan 4.420 nan 0.000 0.293 60 P C -0.034 177.002 177.300 -0.439 0.000 1.304 60 P CA -0.529 62.411 63.100 -0.266 0.000 0.767 60 P CB 0.288 31.833 31.700 -0.258 0.000 1.247 61 H N -1.463 117.252 119.070 -0.591 0.000 2.790 61 H HA 0.085 4.640 4.556 -0.001 0.000 0.358 61 H C -0.062 175.055 175.328 -0.353 0.000 1.103 61 H CA -0.623 55.087 56.048 -0.562 0.000 1.426 61 H CB -0.035 29.445 29.762 -0.471 0.000 1.424 61 H HN 0.264 nan 8.280 nan 0.000 0.599 62 F N 3.215 123.030 119.950 -0.226 0.000 2.533 62 F HA -0.011 4.515 4.527 -0.001 0.000 0.378 62 F C 0.236 175.911 175.800 -0.209 0.000 1.070 62 F CA -0.157 57.712 58.000 -0.218 0.000 1.172 62 F CB -0.296 38.613 39.000 -0.153 0.000 1.085 62 F HN 0.540 nan 8.300 nan 0.000 0.552 63 N N 8.143 126.609 118.700 -0.391 0.000 2.711 63 N HA 0.199 4.939 4.740 -0.001 0.000 0.263 63 N C -2.037 173.207 175.510 -0.445 0.000 1.667 63 N CA -1.235 51.570 53.050 -0.408 0.000 0.785 63 N CB 0.829 39.128 38.487 -0.313 0.000 1.231 63 N HN 0.254 nan 8.380 nan 0.000 0.503 64 P HA -0.104 nan 4.420 nan 0.000 0.216 64 P C 0.475 177.408 177.300 -0.612 0.000 1.150 64 P CA 1.177 63.818 63.100 -0.765 0.000 0.843 64 P CB -0.059 30.954 31.700 -1.145 0.000 0.787 65 F N -0.707 119.136 119.950 -0.178 0.000 2.692 65 F HA 0.296 4.822 4.527 -0.001 0.000 0.303 65 F C 0.999 176.761 175.800 -0.062 0.000 1.114 65 F CA -0.512 57.428 58.000 -0.100 0.000 1.361 65 F CB -0.897 38.047 39.000 -0.093 0.000 1.063 65 F HN -0.182 nan 8.300 nan 0.000 0.550 66 K N 0.084 120.509 120.400 0.041 0.000 3.148 66 K HA -0.252 4.068 4.320 -0.001 0.000 0.267 66 K C 0.127 176.778 176.600 0.085 0.000 0.996 66 K CA 0.397 56.711 56.287 0.045 0.000 0.737 66 K CB -0.820 31.701 32.500 0.035 0.000 1.308 66 K HN 0.252 nan 8.250 nan 0.000 0.470 67 K N -0.952 119.527 120.400 0.131 0.000 2.400 67 K HA 0.452 4.771 4.320 -0.001 0.000 0.249 67 K C 0.148 176.834 176.600 0.143 0.000 1.069 67 K CA -0.565 55.784 56.287 0.104 0.000 0.965 67 K CB 1.089 33.630 32.500 0.069 0.000 1.365 67 K HN 0.016 nan 8.250 nan 0.000 0.539 68 T N -0.210 114.340 114.554 -0.008 0.000 2.934 68 T HA 0.163 4.513 4.350 -0.001 0.000 0.283 68 T C -1.003 173.386 174.700 -0.518 0.000 1.005 68 T CA -0.334 61.704 62.100 -0.103 0.000 1.041 68 T CB 0.312 69.154 68.868 -0.042 0.000 1.042 68 T HN 0.458 nan 8.240 nan 0.000 0.505 69 H N 0.350 119.019 119.070 -0.668 0.000 2.848 69 H HA 0.501 5.056 4.556 -0.001 0.000 0.341 69 H C 0.471 175.591 175.328 -0.347 0.000 1.060 69 H CA 1.233 56.825 56.048 -0.760 0.000 1.444 69 H CB 0.090 29.704 29.762 -0.247 0.000 1.446 69 H HN 0.728 nan 8.280 nan 0.000 0.583 70 G N 1.880 110.190 108.800 -0.817 0.000 2.846 70 G HA2 0.587 4.546 3.960 -0.001 0.000 0.299 70 G HA3 0.587 4.546 3.960 -0.001 0.000 0.299 70 G C -1.356 173.306 174.900 -0.397 0.000 1.242 70 G CA -0.378 44.468 45.100 -0.423 0.000 0.800 70 G HN 0.868 nan 8.290 nan 0.000 0.538 71 A N -0.164 122.538 122.820 -0.197 0.000 2.279 71 A HA 0.748 5.068 4.320 -0.001 0.000 0.303 71 A C -1.309 176.196 177.584 -0.132 0.000 1.108 71 A CA -1.184 50.773 52.037 -0.134 0.000 0.830 71 A CB 1.025 19.983 19.000 -0.070 0.000 1.106 71 A HN 0.279 nan 8.150 nan 0.000 0.493 72 P HA -0.158 nan 4.420 nan 0.000 0.216 72 P C 1.356 178.615 177.300 -0.068 0.000 1.150 72 P CA 2.365 65.410 63.100 -0.090 0.000 0.843 72 P CB -0.152 31.475 31.700 -0.121 0.000 0.787 73 T N -4.063 110.451 114.554 -0.067 0.000 3.055 73 T HA -0.002 4.348 4.350 -0.001 0.000 0.265 73 T C 0.587 175.257 174.700 -0.049 0.000 1.111 73 T CA 0.245 62.317 62.100 -0.048 0.000 1.118 73 T CB -0.713 68.130 68.868 -0.040 0.000 0.909 73 T HN 0.045 nan 8.240 nan 0.000 0.501 74 D N 1.661 122.021 120.400 -0.066 0.000 2.357 74 D HA 0.170 4.809 4.640 -0.001 0.000 0.242 74 D C 1.041 177.300 176.300 -0.068 0.000 1.153 74 D CA -0.260 53.699 54.000 -0.068 0.000 0.918 74 D CB 0.979 41.728 40.800 -0.085 0.000 1.181 74 D HN 0.235 nan 8.370 nan 0.000 0.435 75 E N -0.427 119.735 120.200 -0.062 0.000 2.299 75 E HA 0.019 4.368 4.350 -0.001 0.000 0.193 75 E C -0.195 176.362 176.600 -0.072 0.000 0.998 75 E CA 0.356 56.718 56.400 -0.062 0.000 0.851 75 E CB 0.522 30.189 29.700 -0.055 0.000 0.795 75 E HN 0.114 nan 8.360 nan 0.000 0.492 76 V N 3.158 123.025 119.914 -0.078 0.000 2.277 76 V HA 0.319 4.439 4.120 -0.001 0.000 0.269 76 V C -0.307 175.705 176.094 -0.136 0.000 1.036 76 V CA -0.371 61.877 62.300 -0.087 0.000 0.821 76 V CB 0.494 32.273 31.823 -0.073 0.000 1.052 76 V HN 0.192 nan 8.190 nan 0.000 0.462 77 R N 1.784 122.198 120.500 -0.143 0.000 2.752 77 R HA 0.602 4.941 4.340 -0.001 0.000 0.271 77 R C -1.064 175.154 176.300 -0.137 0.000 1.026 77 R CA -1.095 54.859 56.100 -0.242 0.000 0.901 77 R CB 1.464 31.634 30.300 -0.218 0.000 1.243 77 R HN 0.553 nan 8.270 nan 0.000 0.463 78 H N -0.240 118.751 119.070 -0.133 0.000 2.652 78 H HA 0.103 4.658 4.556 -0.001 0.000 0.349 78 H C 1.087 176.345 175.328 -0.117 0.000 1.099 78 H CA -0.696 55.287 56.048 -0.108 0.000 1.417 78 H CB 1.738 31.447 29.762 -0.088 0.000 1.457 78 H HN 0.283 nan 8.280 nan 0.000 0.568 79 V N 2.771 122.683 119.914 -0.003 0.000 2.453 79 V HA -0.223 3.896 4.120 -0.001 0.000 0.252 79 V C 2.197 178.315 176.094 0.040 0.000 1.068 79 V CA 2.275 64.558 62.300 -0.028 0.000 1.070 79 V CB -0.622 31.061 31.823 -0.233 0.000 0.664 79 V HN 1.062 nan 8.190 nan 0.000 0.461 80 G N -0.876 107.948 108.800 0.041 0.000 3.088 80 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.212 80 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.212 80 G C 0.108 174.970 174.900 -0.064 0.000 1.173 80 G CA -0.176 44.953 45.100 0.049 0.000 0.779 80 G HN 0.432 nan 8.290 nan 0.000 0.540 81 D N 1.044 121.387 120.400 -0.095 0.000 2.383 81 D HA 0.196 4.835 4.640 -0.001 0.000 0.245 81 D C 1.213 177.504 176.300 -0.016 0.000 1.263 81 D CA 0.165 54.071 54.000 -0.156 0.000 0.936 81 D CB 0.888 41.495 40.800 -0.321 0.000 1.053 81 D HN 0.177 nan 8.370 nan 0.000 0.507 82 M N 0.848 120.507 119.600 0.098 0.000 2.419 82 M HA 0.202 4.681 4.480 -0.001 0.000 0.252 82 M C 1.166 177.494 176.300 0.046 0.000 1.143 82 M CA -0.237 55.106 55.300 0.071 0.000 0.985 82 M CB 0.354 33.005 32.600 0.085 0.000 1.489 82 M HN 0.459 nan 8.290 nan 0.000 0.484 83 G N 2.011 110.875 108.800 0.107 0.000 2.539 83 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.256 83 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.256 83 G C -0.516 174.457 174.900 0.122 0.000 1.233 83 G CA -0.644 44.506 45.100 0.083 0.000 0.936 83 G HN 0.473 nan 8.290 nan 0.000 0.571 84 N N -0.796 117.934 118.700 0.051 0.000 2.370 84 N HA 0.585 5.324 4.740 -0.001 0.000 0.303 84 N C -0.765 174.728 175.510 -0.028 0.000 1.103 84 N CA -0.361 52.705 53.050 0.027 0.000 0.848 84 N CB 2.311 40.811 38.487 0.022 0.000 1.235 84 N HN 0.499 nan 8.380 nan 0.000 0.496 85 V N 1.609 121.473 119.914 -0.083 0.000 2.581 85 V HA 0.321 4.441 4.120 -0.001 0.000 0.303 85 V C -0.370 175.692 176.094 -0.055 0.000 1.041 85 V CA -0.603 61.610 62.300 -0.146 0.000 0.907 85 V CB 1.746 33.287 31.823 -0.471 0.000 0.994 85 V HN 0.525 nan 8.190 nan 0.000 0.442 86 K N 2.604 123.007 120.400 0.005 0.000 2.185 86 K HA 0.556 4.876 4.320 -0.001 0.000 0.269 86 K C -0.159 176.451 176.600 0.017 0.000 0.987 86 K CA -0.380 55.913 56.287 0.010 0.000 0.865 86 K CB 1.599 34.112 32.500 0.022 0.000 1.090 86 K HN 0.848 nan 8.250 nan 0.000 0.450 87 T N -0.927 113.629 114.554 0.004 0.000 2.928 87 T HA 0.287 4.636 4.350 -0.001 0.000 0.284 87 T C 0.030 174.734 174.700 0.006 0.000 1.008 87 T CA -1.044 61.059 62.100 0.004 0.000 1.057 87 T CB 1.079 69.944 68.868 -0.004 0.000 1.018 87 T HN 0.591 nan 8.240 nan 0.000 0.493 88 D N 0.080 120.483 120.400 0.005 0.000 2.511 88 D HA 0.105 4.744 4.640 -0.001 0.000 0.276 88 D C 1.321 177.622 176.300 0.001 0.000 1.220 88 D CA -0.797 53.205 54.000 0.003 0.000 1.077 88 D CB 0.272 41.073 40.800 0.001 0.000 1.126 88 D HN 0.727 nan 8.370 nan 0.000 0.583 89 E N -0.463 119.738 120.200 0.001 0.000 2.331 89 E HA -0.244 4.106 4.350 -0.001 0.000 0.199 89 E C 0.108 176.708 176.600 -0.000 0.000 1.008 89 E CA 0.905 57.305 56.400 0.000 0.000 0.843 89 E CB -0.268 29.432 29.700 -0.000 0.000 0.761 89 E HN 0.393 nan 8.360 nan 0.000 0.507 90 N N 0.023 118.723 118.700 -0.001 0.000 2.214 90 N HA 0.090 4.829 4.740 -0.001 0.000 0.214 90 N C 0.552 176.062 175.510 -0.001 0.000 1.132 90 N CA 0.646 53.696 53.050 -0.001 0.000 0.856 90 N CB 1.271 39.757 38.487 -0.002 0.000 1.020 90 N HN 0.360 nan 8.380 nan 0.000 0.509 91 G N 0.730 109.529 108.800 -0.000 0.000 2.143 91 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.248 91 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.248 91 G C -0.096 174.803 174.900 -0.002 0.000 0.991 91 G CA 0.106 45.206 45.100 -0.001 0.000 0.689 91 G HN 0.178 nan 8.290 nan 0.000 0.522 92 V N 0.554 120.467 119.914 -0.000 0.000 2.394 92 V HA 0.772 4.891 4.120 -0.001 0.000 0.282 92 V C 0.581 176.681 176.094 0.010 0.000 1.031 92 V CA -0.147 62.154 62.300 0.002 0.000 0.881 92 V CB 1.592 33.414 31.823 -0.003 0.000 0.982 92 V HN 1.120 nan 8.190 nan 0.000 0.451 93 A N 5.398 128.233 122.820 0.025 0.000 2.287 93 A HA 0.798 5.117 4.320 -0.001 0.000 0.317 93 A C -0.366 177.297 177.584 0.131 0.000 1.220 93 A CA -0.624 51.460 52.037 0.078 0.000 0.835 93 A CB 0.798 19.816 19.000 0.028 0.000 1.180 93 A HN 0.755 nan 8.150 nan 0.000 0.500 94 K N 2.015 122.449 120.400 0.057 0.000 2.482 94 K HA 0.649 4.969 4.320 -0.001 0.000 0.251 94 K C -0.210 176.106 176.600 -0.473 0.000 0.936 94 K CA -0.108 56.049 56.287 -0.217 0.000 0.791 94 K CB 2.120 34.537 32.500 -0.138 0.000 1.213 94 K HN 1.175 nan 8.250 nan 0.000 0.428 95 G N 0.430 108.551 108.800 -1.131 0.000 2.427 95 G HA2 0.455 4.414 3.960 -0.001 0.000 0.306 95 G HA3 0.455 4.414 3.960 -0.001 0.000 0.306 95 G C -1.695 172.786 174.900 -0.699 0.000 1.280 95 G CA -0.419 44.233 45.100 -0.747 0.000 0.837 95 G HN 0.486 nan 8.290 nan 0.000 0.482 96 S N -1.481 114.121 115.700 -0.163 0.000 2.552 96 S HA 0.866 5.335 4.470 -0.001 0.000 0.272 96 S C -1.697 173.032 174.600 0.215 0.000 1.150 96 S CA -0.256 57.898 58.200 -0.078 0.000 0.849 96 S CB 1.083 64.212 63.200 -0.118 0.000 1.113 96 S HN 1.905 nan 8.310 nan 0.000 0.458 97 F N -0.022 119.979 119.950 0.086 0.000 2.807 97 F HA 0.693 5.220 4.527 0.000 0.000 0.316 97 F C -1.524 174.326 175.800 0.082 0.000 1.162 97 F CA -1.173 56.883 58.000 0.093 0.000 0.910 97 F CB 0.738 39.819 39.000 0.134 0.000 1.314 97 F HN 0.479 nan 8.300 nan 0.000 0.454 98 K N 0.861 121.453 120.400 0.320 0.000 2.203 98 K HA 0.508 4.827 4.320 -0.001 0.000 0.251 98 K C -1.709 175.065 176.600 0.290 0.000 0.944 98 K CA -0.898 55.513 56.287 0.207 0.000 0.829 98 K CB 1.849 34.424 32.500 0.124 0.000 1.125 98 K HN 0.687 nan 8.250 nan 0.000 0.430 99 D N 0.122 120.655 120.400 0.221 0.000 2.857 99 D HA 0.181 4.820 4.640 -0.001 0.000 0.227 99 D C -0.299 176.088 176.300 0.145 0.000 1.192 99 D CA -0.339 53.791 54.000 0.217 0.000 0.857 99 D CB 2.392 43.374 40.800 0.304 0.000 1.645 99 D HN 0.349 nan 8.370 nan 0.000 0.482 100 S N 1.755 117.524 115.700 0.115 0.000 2.503 100 S HA 0.028 4.497 4.470 -0.001 0.000 0.215 100 S C 1.482 176.137 174.600 0.091 0.000 1.003 100 S CA -0.096 58.156 58.200 0.086 0.000 0.910 100 S CB 0.387 63.621 63.200 0.057 0.000 0.790 100 S HN 0.405 nan 8.310 nan 0.000 0.514 101 L N 1.091 122.378 121.223 0.106 0.000 2.221 101 L HA 0.412 4.751 4.340 -0.001 0.000 0.202 101 L C 0.326 177.281 176.870 0.141 0.000 1.074 101 L CA 0.852 55.764 54.840 0.120 0.000 0.795 101 L CB -0.386 41.737 42.059 0.106 0.000 0.960 101 L HN 0.188 nan 8.230 nan 0.000 0.458 102 I N 0.603 121.266 120.570 0.154 0.000 2.533 102 I HA 0.024 4.193 4.170 -0.001 0.000 0.284 102 I C 0.014 176.218 176.117 0.146 0.000 1.109 102 I CA 0.570 61.973 61.300 0.171 0.000 1.412 102 I CB 0.187 38.314 38.000 0.212 0.000 1.396 102 I HN 0.101 nan 8.210 nan 0.000 0.543 103 K N 6.298 126.773 120.400 0.126 0.000 2.477 103 K HA 0.493 4.812 4.320 -0.001 0.000 0.255 103 K C -0.039 176.578 176.600 0.028 0.000 0.952 103 K CA -0.817 55.522 56.287 0.087 0.000 0.826 103 K CB 2.315 34.870 32.500 0.092 0.000 1.331 103 K HN 0.433 nan 8.250 nan 0.000 0.437 104 L N 0.980 122.212 121.223 0.014 0.000 2.515 104 L HA 0.325 4.664 4.340 -0.001 0.000 0.223 104 L C 0.266 177.132 176.870 -0.008 0.000 1.079 104 L CA 0.364 55.189 54.840 -0.026 0.000 0.857 104 L CB 0.297 42.353 42.059 -0.005 0.000 1.050 104 L HN 0.478 nan 8.230 nan 0.000 0.476 105 I N -0.102 120.479 120.570 0.018 0.000 2.433 105 I HA 0.588 4.758 4.170 -0.001 0.000 0.292 105 I C 0.512 176.649 176.117 0.033 0.000 1.001 105 I CA -0.428 60.885 61.300 0.022 0.000 1.119 105 I CB 1.655 39.671 38.000 0.027 0.000 1.289 105 I HN 0.126 nan 8.210 nan 0.000 0.438 106 G N 6.681 115.497 108.800 0.027 0.000 2.685 106 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.387 106 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.387 106 G C -2.186 172.737 174.900 0.039 0.000 1.324 106 G CA -0.589 44.532 45.100 0.035 0.000 0.878 106 G HN 0.460 nan 8.290 nan 0.000 0.527 107 P HA -0.100 nan 4.420 nan 0.000 0.218 107 P C 1.602 178.940 177.300 0.062 0.000 1.146 107 P CA 2.717 65.842 63.100 0.042 0.000 0.813 107 P CB -0.288 31.437 31.700 0.040 0.000 0.778 108 T N -5.128 109.476 114.554 0.083 0.000 3.186 108 T HA 0.197 4.546 4.350 -0.001 0.000 0.257 108 T C 0.731 175.573 174.700 0.238 0.000 1.029 108 T CA -0.418 61.778 62.100 0.159 0.000 0.916 108 T CB -0.724 68.159 68.868 0.025 0.000 1.041 108 T HN -0.039 nan 8.240 nan 0.000 0.562 109 S N 1.343 117.101 115.700 0.096 0.000 2.554 109 S HA 0.078 4.548 4.470 -0.001 0.000 0.290 109 S C 1.415 175.951 174.600 -0.107 0.000 1.309 109 S CA 0.067 58.275 58.200 0.013 0.000 1.047 109 S CB 0.459 63.640 63.200 -0.032 0.000 0.828 109 S HN 0.627 nan 8.310 nan 0.000 0.509 110 V N 3.378 123.184 119.914 -0.180 0.000 3.647 110 V HA 0.345 4.465 4.120 -0.001 0.000 0.279 110 V C 0.490 176.372 176.094 -0.355 0.000 1.314 110 V CA -0.222 61.854 62.300 -0.373 0.000 1.125 110 V CB -0.300 31.326 31.823 -0.328 0.000 0.907 110 V HN 0.535 nan 8.190 nan 0.000 0.434 111 V N 2.678 122.438 119.914 -0.257 0.000 2.673 111 V HA 0.498 4.617 4.120 -0.001 0.000 0.303 111 V C 1.723 177.705 176.094 -0.186 0.000 1.046 111 V CA 1.441 63.614 62.300 -0.211 0.000 1.126 111 V CB -0.113 31.628 31.823 -0.136 0.000 0.934 111 V HN 0.933 nan 8.190 nan 0.000 0.487 112 G N 4.039 112.747 108.800 -0.153 0.000 2.176 112 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.253 112 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.253 112 G C 0.267 175.093 174.900 -0.123 0.000 0.979 112 G CA 0.360 45.392 45.100 -0.113 0.000 0.641 112 G HN 0.691 nan 8.290 nan 0.000 0.530 113 R N -0.190 120.195 120.500 -0.191 0.000 2.843 113 R HA 0.797 5.136 4.340 -0.001 0.000 0.232 113 R C -0.391 175.845 176.300 -0.108 0.000 1.305 113 R CA -0.380 55.606 56.100 -0.191 0.000 1.096 113 R CB 0.838 30.902 30.300 -0.393 0.000 1.455 113 R HN 0.151 nan 8.270 nan 0.000 0.520 114 S N 0.117 115.787 115.700 -0.050 0.000 2.513 114 S HA 0.383 4.852 4.470 -0.001 0.000 0.299 114 S C -0.583 174.038 174.600 0.036 0.000 1.087 114 S CA -0.863 57.340 58.200 0.005 0.000 1.012 114 S CB 2.191 65.412 63.200 0.035 0.000 1.044 114 S HN 0.238 nan 8.310 nan 0.000 0.485 115 V N 2.809 122.750 119.914 0.045 0.000 2.439 115 V HA 0.555 4.674 4.120 -0.001 0.000 0.282 115 V C -0.054 176.053 176.094 0.021 0.000 1.039 115 V CA -0.513 61.820 62.300 0.055 0.000 0.913 115 V CB 1.464 33.361 31.823 0.124 0.000 0.983 115 V HN 0.686 nan 8.190 nan 0.000 0.460 116 V N 6.755 126.663 119.914 -0.010 0.000 2.604 116 V HA 0.726 4.845 4.120 -0.001 0.000 0.305 116 V C -0.783 175.269 176.094 -0.070 0.000 1.043 116 V CA -0.692 61.522 62.300 -0.144 0.000 0.888 116 V CB 1.762 33.315 31.823 -0.451 0.000 0.995 116 V HN 0.790 nan 8.190 nan 0.000 0.429 117 I N 6.349 126.875 120.570 -0.074 0.000 2.339 117 I HA 0.533 4.702 4.170 -0.001 0.000 0.290 117 I C 0.182 176.222 176.117 -0.129 0.000 0.994 117 I CA 0.074 61.379 61.300 0.009 0.000 1.191 117 I CB 0.839 38.865 38.000 0.044 0.000 1.343 117 I HN 0.778 nan 8.210 nan 0.000 0.458 118 H N 5.499 124.568 119.070 -0.002 0.000 2.509 118 H HA 0.370 4.926 4.556 -0.001 0.000 0.359 118 H C 0.683 176.016 175.328 0.008 0.000 1.253 118 H CA 0.033 56.087 56.048 0.011 0.000 1.373 118 H CB 1.491 31.272 29.762 0.031 0.000 1.555 118 H HN 0.753 nan 8.280 nan 0.000 0.586 119 A N 1.660 124.577 122.820 0.161 0.000 2.072 119 A HA 0.138 4.458 4.320 -0.001 0.000 0.216 119 A C 1.324 178.955 177.584 0.078 0.000 1.156 119 A CA 1.059 53.149 52.037 0.088 0.000 0.701 119 A CB -0.158 18.885 19.000 0.072 0.000 0.816 119 A HN 0.679 nan 8.150 nan 0.000 0.458 120 G N -1.504 107.355 108.800 0.097 0.000 3.016 120 G HA2 0.496 4.455 3.960 -0.001 0.000 0.270 120 G HA3 0.496 4.455 3.960 -0.001 0.000 0.270 120 G C -0.772 174.158 174.900 0.050 0.000 1.352 120 G CA -0.454 44.681 45.100 0.059 0.000 1.060 120 G HN 0.293 nan 8.290 nan 0.000 0.538 121 Q N -0.041 119.779 119.800 0.034 0.000 2.256 121 Q HA 0.273 4.612 4.340 -0.001 0.000 0.257 121 Q C -1.241 174.782 176.000 0.038 0.000 0.936 121 Q CA -0.638 55.185 55.803 0.035 0.000 0.903 121 Q CB 1.566 30.321 28.738 0.028 0.000 1.263 121 Q HN 0.406 nan 8.270 nan 0.000 0.440 122 D N 2.571 123.013 120.400 0.069 0.000 2.343 122 D HA -0.015 4.624 4.640 -0.001 0.000 0.255 122 D C -0.117 176.247 176.300 0.106 0.000 1.187 122 D CA -0.117 53.960 54.000 0.129 0.000 0.875 122 D CB 1.037 41.997 40.800 0.267 0.000 1.136 122 D HN 0.659 nan 8.370 nan 0.000 0.469 123 D N 3.832 124.286 120.400 0.089 0.000 2.358 123 D HA -0.030 4.610 4.640 -0.001 0.000 0.224 123 D C 1.155 177.507 176.300 0.088 0.000 1.123 123 D CA -0.217 53.822 54.000 0.065 0.000 0.833 123 D CB -0.694 40.126 40.800 0.033 0.000 0.946 123 D HN 0.553 nan 8.370 nan 0.000 0.505 124 L N -1.145 120.166 121.223 0.148 0.000 4.107 124 L HA -0.275 4.064 4.340 -0.001 0.000 0.437 124 L C 1.354 178.296 176.870 0.121 0.000 1.128 124 L CA 0.449 55.368 54.840 0.132 0.000 0.980 124 L CB -2.391 39.695 42.059 0.045 0.000 1.878 124 L HN 0.425 nan 8.230 nan 0.000 1.047 125 G N 0.080 108.984 108.800 0.172 0.000 2.143 125 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.249 125 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.249 125 G C 0.452 175.378 174.900 0.042 0.000 0.981 125 G CA 0.601 45.768 45.100 0.112 0.000 0.665 125 G HN 0.727 nan 8.290 nan 0.000 0.528 126 K N -0.029 120.392 120.400 0.034 0.000 2.861 126 K HA 0.566 4.886 4.320 -0.001 0.000 0.210 126 K C 1.020 177.628 176.600 0.013 0.000 1.112 126 K CA -0.163 56.134 56.287 0.016 0.000 1.076 126 K CB 1.135 33.641 32.500 0.010 0.000 0.853 126 K HN 0.418 nan 8.250 nan 0.000 0.463 127 G N 1.057 109.865 108.800 0.014 0.000 2.537 127 G HA2 0.190 4.149 3.960 -0.001 0.000 0.297 127 G HA3 0.190 4.149 3.960 -0.001 0.000 0.297 127 G C -0.574 174.329 174.900 0.004 0.000 1.310 127 G CA -0.630 44.475 45.100 0.008 0.000 1.027 127 G HN 0.329 nan 8.290 nan 0.000 0.505 128 D N -1.187 119.214 120.400 0.002 0.000 2.501 128 D HA 0.195 4.835 4.640 -0.001 0.000 0.224 128 D C 0.603 176.903 176.300 -0.001 0.000 1.202 128 D CA -0.140 53.861 54.000 0.001 0.000 0.829 128 D CB 0.632 41.432 40.800 0.001 0.000 1.023 128 D HN 0.385 nan 8.370 nan 0.000 0.499 129 T N -1.617 112.936 114.554 -0.002 0.000 2.945 129 T HA 0.259 4.608 4.350 -0.001 0.000 0.286 129 T C 1.099 175.795 174.700 -0.006 0.000 1.025 129 T CA -0.957 61.140 62.100 -0.005 0.000 1.039 129 T CB 2.185 71.048 68.868 -0.008 0.000 1.068 129 T HN 0.170 nan 8.240 nan 0.000 0.497 130 E N 0.555 120.751 120.200 -0.006 0.000 2.274 130 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 130 E C 1.500 178.093 176.600 -0.011 0.000 0.996 130 E CA 0.788 57.185 56.400 -0.006 0.000 0.840 130 E CB -0.030 29.668 29.700 -0.004 0.000 0.772 130 E HN 0.758 nan 8.360 nan 0.000 0.491 131 E N 0.641 120.829 120.200 -0.020 0.000 2.274 131 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 131 E C 1.920 178.485 176.600 -0.057 0.000 0.996 131 E CA 0.619 56.998 56.400 -0.037 0.000 0.840 131 E CB 0.027 29.703 29.700 -0.040 0.000 0.772 131 E HN 0.254 nan 8.360 nan 0.000 0.491 132 S N 0.483 116.159 115.700 -0.040 0.000 2.402 132 S HA -0.124 4.346 4.470 -0.001 0.000 0.233 132 S C 1.786 176.374 174.600 -0.021 0.000 1.030 132 S CA 0.843 59.020 58.200 -0.039 0.000 1.003 132 S CB -0.068 63.128 63.200 -0.007 0.000 0.813 132 S HN 0.270 nan 8.310 nan 0.000 0.477 133 L N -0.019 121.205 121.223 0.002 0.000 2.591 133 L HA 0.125 4.465 4.340 -0.001 0.000 0.228 133 L C 2.199 179.113 176.870 0.074 0.000 1.133 133 L CA 0.423 55.284 54.840 0.036 0.000 0.880 133 L CB -0.156 41.916 42.059 0.021 0.000 1.033 133 L HN 0.277 nan 8.230 nan 0.000 0.450 134 K N -0.356 120.057 120.400 0.021 0.000 2.216 134 K HA 0.062 4.381 4.320 -0.001 0.000 0.207 134 K C 1.812 178.375 176.600 -0.062 0.000 1.041 134 K CA 1.469 57.778 56.287 0.036 0.000 0.966 134 K CB 0.081 32.557 32.500 -0.041 0.000 0.955 134 K HN 0.201 nan 8.250 nan 0.000 0.468 135 T N -2.997 111.384 114.554 -0.289 0.000 3.003 135 T HA 0.218 4.567 4.350 -0.001 0.000 0.261 135 T C 1.260 175.547 174.700 -0.690 0.000 1.003 135 T CA 0.532 62.340 62.100 -0.485 0.000 0.917 135 T CB 0.824 69.523 68.868 -0.281 0.000 1.084 135 T HN 0.370 nan 8.240 nan 0.000 0.522 136 G N 2.712 111.150 108.800 -0.602 0.000 2.168 136 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.257 136 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.257 136 G C 0.432 175.244 174.900 -0.147 0.000 0.997 136 G CA 0.198 45.089 45.100 -0.347 0.000 0.708 136 G HN 0.645 nan 8.290 nan 0.000 0.520 137 N N -1.999 116.615 118.700 -0.143 0.000 2.693 137 N HA -0.306 4.433 4.740 -0.001 0.000 0.249 137 N C 1.523 176.996 175.510 -0.061 0.000 1.119 137 N CA 1.382 54.386 53.050 -0.077 0.000 0.717 137 N CB -1.203 37.261 38.487 -0.039 0.000 1.071 137 N HN 1.509 nan 8.380 nan 0.000 0.555 138 A N 0.033 122.787 122.820 -0.110 0.000 2.248 138 A HA 0.356 4.675 4.320 -0.001 0.000 0.210 138 A C 1.559 179.125 177.584 -0.031 0.000 1.174 138 A CA 1.701 53.672 52.037 -0.110 0.000 0.750 138 A CB -0.314 18.539 19.000 -0.246 0.000 0.780 138 A HN 1.100 nan 8.150 nan 0.000 0.478 139 G N -0.752 108.047 108.800 -0.002 0.000 2.593 139 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.237 139 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.237 139 G C -2.396 172.630 174.900 0.210 0.000 1.312 139 G CA -0.289 44.860 45.100 0.082 0.000 0.896 139 G HN 0.442 nan 8.290 nan 0.000 0.574 140 P HA 0.342 nan 4.420 nan 0.000 0.280 140 P C -0.275 177.121 177.300 0.160 0.000 1.278 140 P CA -0.097 63.092 63.100 0.149 0.000 0.787 140 P CB 0.220 31.965 31.700 0.076 0.000 1.163 141 R N 0.478 120.997 120.500 0.031 0.000 2.664 141 R HA 0.256 4.595 4.340 -0.001 0.000 0.281 141 R C -1.733 174.528 176.300 -0.065 0.000 1.383 141 R CA -1.378 54.663 56.100 -0.097 0.000 1.563 141 R CB 0.371 30.582 30.300 -0.148 0.000 1.131 141 R HN 0.373 nan 8.270 nan 0.000 0.599 142 P HA -0.133 nan 4.420 nan 0.000 0.216 142 P C -0.029 177.252 177.300 -0.031 0.000 1.150 142 P CA 1.171 64.257 63.100 -0.024 0.000 0.837 142 P CB 0.431 32.126 31.700 -0.008 0.000 0.786 143 A N -1.548 121.242 122.820 -0.049 0.000 2.572 143 A HA 0.660 4.980 4.320 -0.001 0.000 0.295 143 A C -0.763 176.794 177.584 -0.045 0.000 1.072 143 A CA -0.288 51.731 52.037 -0.031 0.000 0.691 143 A CB 1.084 20.081 19.000 -0.005 0.000 1.291 143 A HN 0.308 nan 8.150 nan 0.000 0.404 144 c N -1.014 117.573 118.600 -0.023 0.000 3.321 144 c HA 1.046 5.616 4.570 -0.001 0.000 0.329 144 c C 0.047 174.145 174.090 0.013 0.000 1.394 144 c CA -0.218 56.098 56.329 -0.022 0.000 1.291 144 c CB 1.233 43.707 42.510 -0.060 0.000 1.606 144 c HN 2.280 nan 8.230 nan 0.000 0.463 145 G N -0.040 108.777 108.800 0.030 0.000 2.732 145 G HA2 0.600 4.560 3.960 -0.001 0.000 0.296 145 G HA3 0.600 4.560 3.960 -0.001 0.000 0.296 145 G C -1.423 173.499 174.900 0.037 0.000 1.448 145 G CA -0.474 44.651 45.100 0.041 0.000 0.911 145 G HN 1.164 nan 8.290 nan 0.000 0.528 146 V N 1.896 121.825 119.914 0.024 0.000 2.715 146 V HA 0.222 4.341 4.120 -0.001 0.000 0.299 146 V C 0.660 176.754 176.094 -0.000 0.000 1.054 146 V CA -0.114 62.189 62.300 0.004 0.000 1.077 146 V CB 1.207 33.029 31.823 -0.002 0.000 0.972 146 V HN 0.547 nan 8.190 nan 0.000 0.484 147 I N 4.186 124.725 120.570 -0.052 0.000 2.379 147 I HA 0.438 4.607 4.170 -0.001 0.000 0.290 147 I C 0.920 176.993 176.117 -0.073 0.000 1.063 147 I CA 0.529 61.777 61.300 -0.086 0.000 1.351 147 I CB 0.630 38.460 38.000 -0.283 0.000 1.410 147 I HN 0.741 nan 8.210 nan 0.000 0.505 148 G N 6.357 115.147 108.800 -0.017 0.000 2.454 148 G HA2 0.599 4.558 3.960 -0.001 0.000 0.329 148 G HA3 0.599 4.558 3.960 -0.001 0.000 0.329 148 G C -0.889 174.011 174.900 -0.000 0.000 1.177 148 G CA -0.680 44.413 45.100 -0.013 0.000 0.951 148 G HN 0.211 nan 8.290 nan 0.000 0.485 149 L N 0.830 122.048 121.223 -0.008 0.000 2.380 149 L HA 0.543 4.883 4.340 -0.001 0.000 0.273 149 L C 1.019 177.899 176.870 0.016 0.000 1.138 149 L CA 0.147 54.988 54.840 0.002 0.000 0.832 149 L CB 1.060 43.115 42.059 -0.006 0.000 1.124 149 L HN 0.603 nan 8.230 nan 0.000 0.454 150 T N 2.213 116.783 114.554 0.026 0.000 2.858 150 T HA 0.485 4.834 4.350 -0.001 0.000 0.285 150 T C 0.088 174.801 174.700 0.022 0.000 1.052 150 T CA -0.788 61.329 62.100 0.027 0.000 1.009 150 T CB 0.913 69.804 68.868 0.038 0.000 1.241 150 T HN 0.712 nan 8.240 nan 0.000 0.542 151 N N 0.000 118.711 118.700 0.019 0.000 1.763 151 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 151 N CA 0.000 53.059 53.050 0.015 0.000 0.885 151 N CB 0.000 38.494 38.487 0.012 0.000 1.341 151 N HN 0.000 nan 8.380 nan 0.000 0.667