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 3oxp_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXLKTLLTSD VIQVVSQAKD WRDAIAISCQ PLIDNGAVEA RYVEAIYRSH DATA SEQUENCE EAIGPYYVVG PGIAXPHARP EDGVNRLSLA LTVITEGVTF NAEGNDPVKL DATA SEQUENCE LIVLAATDSN SHIEAISQLA QLFDTASDVQ ALLNAKTPQD ILSVIARY 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.595 177.584 0.018 0.000 1.274 0 A CA 0.000 52.044 52.037 0.011 0.000 0.836 0 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 K N 1.035 121.463 120.400 0.047 0.000 2.097 3 K HA -0.109 4.212 4.320 0.000 0.000 0.206 3 K C 1.642 178.254 176.600 0.019 0.000 1.049 3 K CA 2.141 58.452 56.287 0.040 0.000 0.933 3 K CB 0.104 32.630 32.500 0.045 0.000 0.717 3 K HN 0.261 nan 8.250 nan 0.000 0.442 4 T N 1.277 115.839 114.554 0.012 0.000 2.812 4 T HA -0.039 4.311 4.350 0.000 0.000 0.264 4 T C 1.754 176.454 174.700 -0.000 0.000 1.042 4 T CA 0.943 63.045 62.100 0.004 0.000 1.140 4 T CB 0.004 68.873 68.868 0.001 0.000 0.870 4 T HN 0.134 nan 8.240 nan 0.000 0.445 5 L N 0.060 121.280 121.223 -0.004 0.000 2.095 5 L HA 0.205 4.546 4.340 0.000 0.000 0.204 5 L C 0.870 177.736 176.870 -0.007 0.000 1.080 5 L CA 0.735 55.569 54.840 -0.009 0.000 0.759 5 L CB -0.174 41.874 42.059 -0.017 0.000 0.914 5 L HN 0.164 nan 8.230 nan 0.000 0.439 6 L N 1.320 122.539 121.223 -0.006 0.000 2.512 6 L HA 0.169 4.509 4.340 0.000 0.000 0.247 6 L C 0.416 177.288 176.870 0.004 0.000 1.204 6 L CA -0.506 54.332 54.840 -0.004 0.000 1.153 6 L CB -0.083 41.968 42.059 -0.013 0.000 1.415 6 L HN 0.225 nan 8.230 nan 0.000 0.406 7 T N -3.590 110.967 114.554 0.004 0.000 2.862 7 T HA 0.143 4.494 4.350 0.000 0.000 0.276 7 T C 1.419 176.123 174.700 0.008 0.000 0.974 7 T CA -0.159 61.945 62.100 0.006 0.000 0.966 7 T CB 1.477 70.348 68.868 0.004 0.000 1.072 7 T HN 0.413 nan 8.240 nan 0.000 0.538 8 S N 0.527 116.232 115.700 0.008 0.000 2.400 8 S HA -0.217 4.253 4.470 0.000 0.000 0.232 8 S C 1.569 176.175 174.600 0.009 0.000 1.025 8 S CA 1.417 59.623 58.200 0.009 0.000 0.993 8 S CB -0.957 62.249 63.200 0.009 0.000 0.808 8 S HN 0.890 nan 8.310 nan 0.000 0.478 9 D N 2.025 122.429 120.400 0.007 0.000 2.263 9 D HA -0.105 4.535 4.640 0.000 0.000 0.208 9 D C 1.674 177.979 176.300 0.008 0.000 0.971 9 D CA 1.394 55.398 54.000 0.007 0.000 0.867 9 D CB -0.429 40.373 40.800 0.004 0.000 0.929 9 D HN 0.667 nan 8.370 nan 0.000 0.492 10 V N -2.251 117.668 119.914 0.009 0.000 3.319 10 V HA 0.385 4.505 4.120 0.000 0.000 0.317 10 V C 0.545 176.649 176.094 0.016 0.000 1.411 10 V CA -0.748 61.560 62.300 0.012 0.000 1.112 10 V CB -0.541 31.287 31.823 0.009 0.000 1.031 10 V HN -0.059 nan 8.190 nan 0.000 0.448 11 I N 1.555 122.135 120.570 0.016 0.000 2.441 11 I HA 0.631 4.801 4.170 0.000 0.000 0.295 11 I C -0.404 175.725 176.117 0.020 0.000 0.994 11 I CA -0.282 61.029 61.300 0.018 0.000 1.144 11 I CB 1.911 39.921 38.000 0.016 0.000 1.314 11 I HN 0.294 nan 8.210 nan 0.000 0.445 12 Q N 4.847 124.661 119.800 0.024 0.000 2.377 12 Q HA 0.618 4.958 4.340 0.000 0.000 0.279 12 Q C -1.636 174.380 176.000 0.027 0.000 1.049 12 Q CA -0.836 54.982 55.803 0.024 0.000 0.825 12 Q CB 3.554 32.308 28.738 0.026 0.000 1.401 12 Q HN 0.349 nan 8.270 nan 0.000 0.404 13 V N 1.857 121.785 119.914 0.024 0.000 2.483 13 V HA 0.653 4.773 4.120 0.000 0.000 0.297 13 V C -0.430 175.678 176.094 0.023 0.000 1.027 13 V CA -0.739 61.576 62.300 0.025 0.000 0.855 13 V CB 1.553 33.389 31.823 0.022 0.000 0.995 13 V HN 0.615 nan 8.190 nan 0.000 0.424 14 V N 1.650 121.580 119.914 0.026 0.000 2.914 14 V HA 0.667 4.787 4.120 0.000 0.000 0.314 14 V C 0.687 176.795 176.094 0.024 0.000 1.084 14 V CA -0.017 62.296 62.300 0.023 0.000 0.963 14 V CB 2.010 33.846 31.823 0.023 0.000 1.025 14 V HN 0.612 nan 8.190 nan 0.000 0.432 15 S N 0.813 116.524 115.700 0.019 0.000 2.388 15 S HA 0.097 4.567 4.470 0.000 0.000 0.223 15 S C 0.699 175.312 174.600 0.022 0.000 1.034 15 S CA 1.250 59.462 58.200 0.019 0.000 0.963 15 S CB -0.182 63.027 63.200 0.014 0.000 0.827 15 S HN 0.900 nan 8.310 nan 0.000 0.481 16 Q N -0.293 119.518 119.800 0.018 0.000 2.289 16 Q HA 0.649 4.989 4.340 0.000 0.000 0.270 16 Q C -1.679 174.328 176.000 0.012 0.000 1.038 16 Q CA -0.680 55.133 55.803 0.016 0.000 0.812 16 Q CB 1.952 30.695 28.738 0.008 0.000 1.300 16 Q HN 0.341 nan 8.270 nan 0.000 0.427 17 A N 2.945 125.775 122.820 0.016 0.000 2.325 17 A HA 0.344 4.664 4.320 0.000 0.000 0.333 17 A C 0.344 177.913 177.584 -0.025 0.000 1.155 17 A CA -0.538 51.498 52.037 -0.001 0.000 0.814 17 A CB 1.374 20.387 19.000 0.023 0.000 1.206 17 A HN 0.979 nan 8.150 nan 0.000 0.482 18 K N 0.095 120.459 120.400 -0.059 0.000 2.097 18 K HA -0.119 4.201 4.320 0.000 0.000 0.206 18 K C -0.142 176.398 176.600 -0.101 0.000 1.049 18 K CA 2.149 58.388 56.287 -0.080 0.000 0.933 18 K CB -0.018 32.417 32.500 -0.109 0.000 0.717 18 K HN 0.945 nan 8.250 nan 0.000 0.442 19 D N -3.447 116.863 120.400 -0.150 0.000 2.809 19 D HA -0.073 4.567 4.640 0.000 0.000 0.336 19 D C 0.679 176.798 176.300 -0.301 0.000 1.367 19 D CA -0.477 53.403 54.000 -0.200 0.000 0.815 19 D CB -0.860 39.770 40.800 -0.284 0.000 1.381 19 D HN 0.110 nan 8.370 nan 0.000 0.471 20 W N 0.356 121.389 121.300 -0.445 0.000 2.363 20 W HA -0.055 4.605 4.660 0.000 0.000 0.296 20 W C 1.494 177.758 176.519 -0.425 0.000 1.212 20 W CA 1.123 57.971 57.345 -0.828 0.000 1.260 20 W CB -0.690 27.881 29.460 -1.482 0.000 1.131 20 W HN 0.469 nan 8.180 nan 0.000 0.530 21 R N 1.135 120.757 120.500 -1.464 0.000 2.075 21 R HA -0.174 4.166 4.340 0.000 0.000 0.232 21 R C 2.041 178.069 176.300 -0.453 0.000 1.126 21 R CA 2.147 57.516 56.100 -1.220 0.000 0.963 21 R CB -0.678 28.683 30.300 -1.565 0.000 0.858 21 R HN -0.029 nan 8.270 nan 0.000 0.435 22 D N -0.002 120.165 120.400 -0.388 0.000 2.117 22 D HA -0.117 4.523 4.640 0.000 0.000 0.197 22 D C 1.672 177.941 176.300 -0.050 0.000 0.987 22 D CA 1.571 55.467 54.000 -0.173 0.000 0.829 22 D CB -0.061 40.645 40.800 -0.157 0.000 0.961 22 D HN 0.342 nan 8.370 nan 0.000 0.460 23 A N 0.247 123.061 122.820 -0.009 0.000 1.883 23 A HA -0.142 4.178 4.320 0.000 0.000 0.217 23 A C 2.506 180.194 177.584 0.174 0.000 1.186 23 A CA 1.339 53.455 52.037 0.132 0.000 0.624 23 A CB -0.804 18.370 19.000 0.290 0.000 0.822 23 A HN 0.370 nan 8.150 nan 0.000 0.444 24 I N -0.399 120.296 120.570 0.209 0.000 2.252 24 I HA -0.265 3.905 4.170 0.000 0.000 0.245 24 I C 2.987 179.173 176.117 0.114 0.000 1.102 24 I CA 1.012 62.432 61.300 0.200 0.000 1.385 24 I CB -0.393 37.768 38.000 0.268 0.000 1.064 24 I HN 0.369 nan 8.210 nan 0.000 0.414 25 A N 1.142 124.032 122.820 0.117 0.000 1.902 25 A HA -0.189 4.131 4.320 0.000 0.000 0.217 25 A C 2.290 179.904 177.584 0.051 0.000 1.181 25 A CA 1.503 53.592 52.037 0.087 0.000 0.623 25 A CB -0.847 18.207 19.000 0.090 0.000 0.818 25 A HN 0.373 nan 8.150 nan 0.000 0.443 26 I N 0.027 120.625 120.570 0.046 0.000 2.163 26 I HA -0.276 3.894 4.170 0.000 0.000 0.243 26 I C 2.627 178.771 176.117 0.045 0.000 1.085 26 I CA 1.696 63.020 61.300 0.039 0.000 1.347 26 I CB -0.242 37.782 38.000 0.040 0.000 1.044 26 I HN 0.249 nan 8.210 nan 0.000 0.408 27 S N -0.535 115.202 115.700 0.061 0.000 2.402 27 S HA -0.142 4.329 4.470 0.000 0.000 0.229 27 S C 1.923 176.553 174.600 0.051 0.000 1.021 27 S CA 1.132 59.368 58.200 0.060 0.000 0.974 27 S CB -0.298 62.949 63.200 0.079 0.000 0.800 27 S HN 0.496 nan 8.310 nan 0.000 0.484 28 C N 0.838 120.166 119.300 0.046 0.000 2.634 28 C HA 0.189 4.649 4.460 0.000 0.000 0.268 28 C C 2.635 177.644 174.990 0.032 0.000 1.322 28 C CA -0.258 58.786 59.018 0.043 0.000 1.737 28 C CB -0.863 26.894 27.740 0.027 0.000 1.976 28 C HN 0.498 nan 8.230 nan 0.000 0.547 29 Q N 2.057 121.874 119.800 0.028 0.000 2.096 29 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 29 Q C -0.562 175.448 176.000 0.016 0.000 0.982 29 Q CA 2.261 58.076 55.803 0.021 0.000 0.850 29 Q CB -0.999 27.751 28.738 0.019 0.000 0.901 29 Q HN 0.428 nan 8.270 nan 0.000 0.422 30 P HA -0.140 nan 4.420 nan 0.000 0.218 30 P C 0.837 178.140 177.300 0.006 0.000 1.149 30 P CA 1.186 64.293 63.100 0.011 0.000 0.817 30 P CB -0.093 31.614 31.700 0.013 0.000 0.785 31 L N -1.507 119.721 121.223 0.008 0.000 2.217 31 L HA -0.045 4.295 4.340 0.000 0.000 0.211 31 L C 2.568 179.433 176.870 -0.009 0.000 1.107 31 L CA 0.927 55.764 54.840 -0.004 0.000 0.783 31 L CB -0.681 41.376 42.059 -0.003 0.000 0.919 31 L HN -0.107 nan 8.230 nan 0.000 0.442 32 I N -0.039 120.533 120.570 0.004 0.000 2.286 32 I HA -0.242 3.928 4.170 0.000 0.000 0.245 32 I C 2.006 178.122 176.117 -0.001 0.000 1.104 32 I CA 1.130 62.432 61.300 0.003 0.000 1.397 32 I CB -0.284 37.723 38.000 0.012 0.000 1.072 32 I HN 0.198 nan 8.210 nan 0.000 0.417 33 D N 1.037 121.438 120.400 0.002 0.000 2.144 33 D HA -0.156 4.484 4.640 0.000 0.000 0.199 33 D C 1.593 177.891 176.300 -0.003 0.000 0.984 33 D CA 1.158 55.159 54.000 0.001 0.000 0.834 33 D CB -0.479 40.323 40.800 0.003 0.000 0.955 33 D HN 0.442 nan 8.370 nan 0.000 0.465 34 N N -0.567 118.129 118.700 -0.006 0.000 2.322 34 N HA 0.074 4.814 4.740 0.000 0.000 0.194 34 N C 1.302 176.803 175.510 -0.014 0.000 1.126 34 N CA 0.896 53.941 53.050 -0.009 0.000 0.845 34 N CB 0.294 38.776 38.487 -0.008 0.000 0.976 34 N HN 0.130 nan 8.380 nan 0.000 0.475 35 G N -1.014 107.776 108.800 -0.017 0.000 2.179 35 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 35 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 35 G C 1.129 176.007 174.900 -0.037 0.000 0.977 35 G CA 0.564 45.650 45.100 -0.022 0.000 0.641 35 G HN 0.781 nan 8.290 nan 0.000 0.533 36 A N -0.812 121.982 122.820 -0.044 0.000 1.933 36 A HA 0.432 4.753 4.320 0.000 0.000 0.218 36 A C 1.591 179.106 177.584 -0.114 0.000 1.175 36 A CA 2.668 54.664 52.037 -0.068 0.000 0.628 36 A CB -0.338 18.625 19.000 -0.062 0.000 0.814 36 A HN 2.065 nan 8.150 nan 0.000 0.444 37 V N -3.713 116.134 119.914 -0.111 0.000 2.962 37 V HA 0.619 4.739 4.120 0.000 0.000 0.313 37 V C -0.976 175.083 176.094 -0.059 0.000 1.099 37 V CA -1.384 60.821 62.300 -0.158 0.000 0.971 37 V CB 1.774 33.434 31.823 -0.273 0.000 1.028 37 V HN 0.199 nan 8.190 nan 0.000 0.430 38 E N 1.805 121.985 120.200 -0.033 0.000 2.374 38 E HA 0.446 4.796 4.350 0.000 0.000 0.260 38 E C 1.297 177.923 176.600 0.044 0.000 1.101 38 E CA 0.312 56.718 56.400 0.010 0.000 0.907 38 E CB 1.686 31.397 29.700 0.018 0.000 1.014 38 E HN 0.985 nan 8.360 nan 0.000 0.427 39 A N 3.171 126.011 122.820 0.032 0.000 1.978 39 A HA -0.259 4.061 4.320 0.000 0.000 0.220 39 A C 1.908 179.511 177.584 0.032 0.000 1.170 39 A CA 2.020 54.075 52.037 0.031 0.000 0.636 39 A CB -0.507 18.507 19.000 0.023 0.000 0.810 39 A HN 0.673 nan 8.150 nan 0.000 0.448 40 R N -2.073 118.453 120.500 0.044 0.000 2.193 40 R HA -0.188 4.152 4.340 0.000 0.000 0.229 40 R C 1.929 178.256 176.300 0.046 0.000 1.110 40 R CA 1.662 57.785 56.100 0.038 0.000 0.988 40 R CB -0.794 29.532 30.300 0.043 0.000 0.871 40 R HN 0.512 nan 8.270 nan 0.000 0.458 41 Y N 2.138 122.399 120.300 -0.064 0.000 2.165 41 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 41 Y C 2.201 178.008 175.900 -0.155 0.000 1.155 41 Y CA 1.760 59.811 58.100 -0.082 0.000 1.164 41 Y CB -0.094 38.330 38.460 -0.060 0.000 0.978 41 Y HN -0.113 nan 8.280 nan 0.000 0.513 42 V N 0.285 120.106 119.914 -0.154 0.000 2.427 42 V HA -0.269 3.851 4.120 0.000 0.000 0.248 42 V C 2.020 177.702 176.094 -0.687 0.000 1.051 42 V CA 2.187 64.215 62.300 -0.454 0.000 1.048 42 V CB -0.710 30.884 31.823 -0.382 0.000 0.666 42 V HN 0.391 nan 8.190 nan 0.000 0.456 43 E N 0.769 120.761 120.200 -0.346 0.000 2.150 43 E HA -0.144 4.206 4.350 0.000 0.000 0.193 43 E C 2.341 178.881 176.600 -0.101 0.000 0.985 43 E CA 1.190 57.501 56.400 -0.149 0.000 0.814 43 E CB -0.333 29.379 29.700 0.020 0.000 0.752 43 E HN 0.617 nan 8.360 nan 0.000 0.466 44 A N 1.279 124.004 122.820 -0.160 0.000 1.902 44 A HA -0.169 4.152 4.320 0.000 0.000 0.217 44 A C 2.170 179.642 177.584 -0.187 0.000 1.181 44 A CA 1.018 52.971 52.037 -0.140 0.000 0.623 44 A CB -0.540 18.362 19.000 -0.163 0.000 0.818 44 A HN 0.128 nan 8.150 nan 0.000 0.443 45 I N -1.614 118.745 120.570 -0.351 0.000 2.179 45 I HA -0.285 3.885 4.170 0.000 0.000 0.242 45 I C 2.401 178.502 176.117 -0.026 0.000 1.088 45 I CA 1.434 62.529 61.300 -0.341 0.000 1.357 45 I CB -0.570 37.129 38.000 -0.502 0.000 1.051 45 I HN 0.359 nan 8.210 nan 0.000 0.409 46 Y N 1.088 121.416 120.300 0.048 0.000 2.128 46 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 46 Y C 2.740 178.775 175.900 0.225 0.000 1.154 46 Y CA 1.064 59.307 58.100 0.238 0.000 1.149 46 Y CB -0.983 37.564 38.460 0.145 0.000 0.976 46 Y HN 0.062 nan 8.280 nan 0.000 0.505 47 R N -0.768 119.896 120.500 0.273 0.000 2.096 47 R HA -0.140 4.200 4.340 0.000 0.000 0.235 47 R C 2.644 179.030 176.300 0.144 0.000 1.127 47 R CA 1.375 57.585 56.100 0.183 0.000 0.968 47 R CB -0.517 29.850 30.300 0.112 0.000 0.861 47 R HN 0.228 nan 8.270 nan 0.000 0.440 48 S N -0.037 115.729 115.700 0.111 0.000 2.368 48 S HA -0.201 4.270 4.470 0.000 0.000 0.224 48 S C 1.848 176.522 174.600 0.123 0.000 1.029 48 S CA 1.368 59.630 58.200 0.104 0.000 0.988 48 S CB -0.192 63.044 63.200 0.061 0.000 0.838 48 S HN 0.499 nan 8.310 nan 0.000 0.462 49 H N 0.825 119.931 119.070 0.060 0.000 2.289 49 H HA -0.065 4.491 4.556 0.000 0.000 0.296 49 H C 2.093 177.360 175.328 -0.102 0.000 1.091 49 H CA 2.414 58.447 56.048 -0.025 0.000 1.274 49 H CB -0.217 29.435 29.762 -0.184 0.000 1.364 49 H HN 0.527 nan 8.280 nan 0.000 0.490 50 E N -0.374 119.915 120.200 0.148 0.000 2.072 50 E HA -0.128 4.222 4.350 0.000 0.000 0.191 50 E C 2.319 178.932 176.600 0.023 0.000 0.985 50 E CA 0.816 57.281 56.400 0.108 0.000 0.801 50 E CB -0.080 29.740 29.700 0.201 0.000 0.750 50 E HN 0.628 nan 8.360 nan 0.000 0.452 51 A N 0.523 123.369 122.820 0.043 0.000 1.935 51 A HA -0.039 4.281 4.320 0.000 0.000 0.214 51 A C 1.950 179.537 177.584 0.006 0.000 1.178 51 A CA 0.768 52.822 52.037 0.027 0.000 0.640 51 A CB 0.125 19.152 19.000 0.046 0.000 0.825 51 A HN 0.085 nan 8.150 nan 0.000 0.447 52 I N -2.066 118.514 120.570 0.015 0.000 3.300 52 I HA 0.318 4.488 4.170 0.000 0.000 0.279 52 I C 1.266 177.379 176.117 -0.005 0.000 1.172 52 I CA 1.487 62.810 61.300 0.039 0.000 1.431 52 I CB -1.336 36.750 38.000 0.144 0.000 1.240 52 I HN 0.427 nan 8.210 nan 0.000 0.453 53 G N 2.570 111.303 108.800 -0.112 0.000 2.423 53 G HA2 -0.051 3.909 3.960 0.000 0.000 0.684 53 G HA3 -0.051 3.909 3.960 0.000 0.000 0.684 53 G C -2.732 171.982 174.900 -0.310 0.000 1.309 53 G CA -0.621 44.305 45.100 -0.290 0.000 0.950 53 G HN -0.046 nan 8.290 nan 0.000 0.587 54 P HA 0.173 nan 4.420 nan 0.000 0.220 54 P C 0.711 177.674 177.300 -0.563 0.000 1.778 54 P CA -0.079 62.647 63.100 -0.624 0.000 0.912 54 P CB -0.900 30.552 31.700 -0.414 0.000 1.861 55 Y N -0.373 119.775 120.300 -0.253 0.000 2.571 55 Y HA -0.121 4.430 4.550 0.000 0.000 0.294 55 Y C 1.691 177.558 175.900 -0.054 0.000 1.141 55 Y CA -0.007 58.021 58.100 -0.120 0.000 1.308 55 Y CB -1.642 36.808 38.460 -0.017 0.000 1.002 55 Y HN 0.064 nan 8.280 nan 0.000 0.551 56 Y N -1.001 119.081 120.300 -0.364 0.000 2.529 56 Y HA 0.414 4.965 4.550 0.001 0.000 0.290 56 Y C 0.083 175.925 175.900 -0.095 0.000 1.177 56 Y CA -1.130 56.868 58.100 -0.169 0.000 1.305 56 Y CB -0.961 37.345 38.460 -0.258 0.000 1.047 56 Y HN -0.101 nan 8.280 nan 0.000 0.522 57 V N 1.975 121.598 119.914 -0.485 0.000 2.439 57 V HA -0.020 4.100 4.120 0.000 0.000 0.271 57 V C 0.993 176.969 176.094 -0.196 0.000 1.040 57 V CA -0.177 61.910 62.300 -0.356 0.000 1.002 57 V CB 1.059 32.630 31.823 -0.420 0.000 1.000 57 V HN 0.352 nan 8.190 nan 0.000 0.477 58 V N 4.412 124.208 119.914 -0.197 0.000 2.500 58 V HA 0.356 4.477 4.120 0.000 0.000 0.243 58 V C 1.144 177.143 176.094 -0.158 0.000 1.039 58 V CA 1.647 63.850 62.300 -0.163 0.000 1.053 58 V CB -0.096 31.553 31.823 -0.290 0.000 0.695 58 V HN 0.994 nan 8.190 nan 0.000 0.463 59 G N -1.174 107.505 108.800 -0.202 0.000 2.488 59 G HA2 0.437 4.398 3.960 0.000 0.000 0.301 59 G HA3 0.437 4.398 3.960 0.000 0.000 0.301 59 G C -3.390 171.417 174.900 -0.154 0.000 1.339 59 G CA -0.943 44.064 45.100 -0.155 0.000 0.803 59 G HN -0.076 nan 8.290 nan 0.000 0.482 60 P HA 0.294 nan 4.420 nan 0.000 0.261 60 P C 0.962 178.202 177.300 -0.101 0.000 1.203 60 P CA 1.909 64.957 63.100 -0.086 0.000 0.767 60 P CB 0.829 32.497 31.700 -0.054 0.000 0.785 61 G N 3.108 111.848 108.800 -0.101 0.000 2.184 61 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 61 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 61 G C 0.067 174.877 174.900 -0.150 0.000 0.975 61 G CA -0.227 44.815 45.100 -0.098 0.000 0.642 61 G HN 0.505 nan 8.290 nan 0.000 0.536 62 I N 0.705 121.140 120.570 -0.225 0.000 2.466 62 I HA 0.699 4.869 4.170 0.000 0.000 0.289 62 I C 0.392 176.311 176.117 -0.329 0.000 1.026 62 I CA -0.471 60.646 61.300 -0.305 0.000 1.078 62 I CB 1.897 39.595 38.000 -0.504 0.000 1.249 62 I HN 0.269 nan 8.210 nan 0.000 0.429 66 H N -0.346 118.579 119.070 -0.241 0.000 2.987 66 H HA 0.886 5.442 4.556 0.000 0.000 0.316 66 H C -1.909 173.275 175.328 -0.241 0.000 1.380 66 H CA -0.464 55.529 56.048 -0.091 0.000 1.160 66 H CB 0.844 30.668 29.762 0.103 0.000 1.865 66 H HN 0.700 nan 8.280 nan 0.000 0.521 67 A N 1.213 123.883 122.820 -0.249 0.000 2.583 67 A HA 0.656 4.977 4.320 0.000 0.000 0.299 67 A C -0.582 177.134 177.584 0.219 0.000 1.258 67 A CA -1.053 50.856 52.037 -0.213 0.000 0.682 67 A CB 1.122 19.831 19.000 -0.486 0.000 1.332 67 A HN 0.627 nan 8.150 nan 0.000 0.485 68 R N -0.092 120.512 120.500 0.173 0.000 2.615 68 R HA 0.338 4.678 4.340 0.000 0.000 0.270 68 R C -1.887 174.548 176.300 0.225 0.000 1.081 68 R CA -1.421 54.788 56.100 0.183 0.000 1.154 68 R CB 0.189 30.551 30.300 0.103 0.000 1.063 68 R HN 0.354 nan 8.270 nan 0.000 0.519 69 P HA -0.260 nan 4.420 nan 0.000 0.216 69 P C 0.602 177.945 177.300 0.072 0.000 1.150 69 P CA 1.480 64.628 63.100 0.080 0.000 0.843 69 P CB 0.079 31.804 31.700 0.041 0.000 0.787 70 E N -1.025 119.219 120.200 0.073 0.000 2.482 70 E HA -0.112 4.238 4.350 0.000 0.000 0.196 70 E C 0.441 177.090 176.600 0.082 0.000 1.047 70 E CA 0.600 57.036 56.400 0.060 0.000 0.869 70 E CB -0.674 29.053 29.700 0.044 0.000 0.836 70 E HN 0.215 nan 8.360 nan 0.000 0.520 71 D N 0.810 121.293 120.400 0.139 0.000 2.325 71 D HA 0.106 4.746 4.640 0.000 0.000 0.234 71 D C 0.769 177.215 176.300 0.242 0.000 1.122 71 D CA 0.758 54.860 54.000 0.170 0.000 0.850 71 D CB 0.742 41.633 40.800 0.152 0.000 0.921 71 D HN 0.451 nan 8.370 nan 0.000 0.513 72 G N -0.038 108.847 108.800 0.141 0.000 2.145 72 G HA2 -0.214 3.746 3.960 0.000 0.000 0.145 72 G HA3 -0.214 3.746 3.960 0.000 0.000 0.145 72 G C 0.149 174.998 174.900 -0.085 0.000 1.017 72 G CA -0.412 44.724 45.100 0.060 0.000 0.682 72 G HN 0.193 nan 8.290 nan 0.000 0.504 73 V N 1.309 121.129 119.914 -0.156 0.000 2.488 73 V HA 0.290 4.410 4.120 0.000 0.000 0.277 73 V C 1.125 177.140 176.094 -0.131 0.000 1.046 73 V CA -0.096 62.043 62.300 -0.269 0.000 0.986 73 V CB 1.426 33.087 31.823 -0.268 0.000 0.989 73 V HN 0.326 nan 8.190 nan 0.000 0.475 74 N N 3.747 122.372 118.700 -0.125 0.000 2.439 74 N HA 0.100 4.840 4.740 0.000 0.000 0.176 74 N C 0.574 176.047 175.510 -0.062 0.000 1.029 74 N CA 0.355 53.361 53.050 -0.073 0.000 0.886 74 N CB 0.487 38.939 38.487 -0.059 0.000 1.057 74 N HN 0.810 nan 8.380 nan 0.000 0.437 75 R N -0.498 119.957 120.500 -0.075 0.000 2.710 75 R HA 0.344 4.685 4.340 0.000 0.000 0.270 75 R C -1.176 175.089 176.300 -0.059 0.000 1.021 75 R CA -0.825 55.243 56.100 -0.053 0.000 0.889 75 R CB 0.684 30.960 30.300 -0.039 0.000 1.243 75 R HN -0.153 nan 8.270 nan 0.000 0.464 76 L N 2.301 123.502 121.223 -0.037 0.000 2.601 76 L HA 0.210 4.550 4.340 0.000 0.000 0.277 76 L C -0.899 175.950 176.870 -0.035 0.000 1.219 76 L CA 1.522 56.344 54.840 -0.029 0.000 0.915 76 L CB 0.373 42.423 42.059 -0.016 0.000 1.160 76 L HN 0.875 nan 8.230 nan 0.000 0.494 77 S N 4.826 120.504 115.700 -0.036 0.000 2.552 77 S HA 0.786 5.256 4.470 0.000 0.000 0.272 77 S C -1.080 173.510 174.600 -0.016 0.000 1.150 77 S CA -1.129 57.052 58.200 -0.031 0.000 0.849 77 S CB 0.929 64.100 63.200 -0.047 0.000 1.113 77 S HN 0.582 nan 8.310 nan 0.000 0.458 78 L N 0.821 122.040 121.223 -0.008 0.000 2.350 78 L HA 0.983 5.323 4.340 0.000 0.000 0.260 78 L C -0.354 176.524 176.870 0.013 0.000 1.015 78 L CA -1.025 53.819 54.840 0.005 0.000 0.821 78 L CB 2.217 44.269 42.059 -0.012 0.000 1.370 78 L HN 1.077 nan 8.230 nan 0.000 0.416 79 A N 1.973 124.810 122.820 0.029 0.000 2.539 79 A HA 0.877 5.197 4.320 0.000 0.000 0.296 79 A C -1.816 175.791 177.584 0.038 0.000 1.073 79 A CA -0.466 51.589 52.037 0.031 0.000 0.700 79 A CB 2.159 21.182 19.000 0.038 0.000 1.296 79 A HN 0.660 nan 8.150 nan 0.000 0.405 80 L N 1.123 122.366 121.223 0.034 0.000 2.438 80 L HA 0.745 5.085 4.340 0.000 0.000 0.270 80 L C -1.117 175.778 176.870 0.041 0.000 0.972 80 L CA -0.005 54.858 54.840 0.039 0.000 0.831 80 L CB 2.281 44.355 42.059 0.025 0.000 1.273 80 L HN 0.743 nan 8.230 nan 0.000 0.405 81 T N 3.622 118.206 114.554 0.050 0.000 2.861 81 T HA 0.554 4.905 4.350 0.000 0.000 0.287 81 T C -0.884 173.845 174.700 0.049 0.000 1.003 81 T CA -0.384 61.746 62.100 0.050 0.000 0.977 81 T CB 2.098 71.004 68.868 0.063 0.000 0.996 81 T HN 0.262 nan 8.240 nan 0.000 0.448 82 V N 4.036 123.975 119.914 0.043 0.000 2.417 82 V HA 0.513 4.634 4.120 0.000 0.000 0.291 82 V C -0.642 175.479 176.094 0.044 0.000 1.024 82 V CA -0.791 61.533 62.300 0.040 0.000 0.861 82 V CB 1.382 33.224 31.823 0.032 0.000 0.985 82 V HN 0.749 nan 8.190 nan 0.000 0.436 83 I N 4.171 124.772 120.570 0.051 0.000 2.371 83 I HA 0.244 4.414 4.170 0.000 0.000 0.282 83 I C 1.511 177.655 176.117 0.045 0.000 1.031 83 I CA -0.016 61.318 61.300 0.056 0.000 1.180 83 I CB 1.628 39.678 38.000 0.082 0.000 1.336 83 I HN 0.789 nan 8.210 nan 0.000 0.467 84 T N 0.379 114.955 114.554 0.035 0.000 2.867 84 T HA -0.083 4.267 4.350 0.000 0.000 0.268 84 T C 1.168 175.885 174.700 0.029 0.000 1.057 84 T CA 1.182 63.299 62.100 0.029 0.000 1.136 84 T CB -0.169 68.713 68.868 0.023 0.000 0.874 84 T HN 0.589 nan 8.240 nan 0.000 0.466 85 E N 1.140 121.360 120.200 0.032 0.000 2.482 85 E HA 0.335 4.685 4.350 0.000 0.000 0.196 85 E C 1.151 177.776 176.600 0.042 0.000 1.047 85 E CA 0.017 56.437 56.400 0.032 0.000 0.869 85 E CB -0.341 29.375 29.700 0.027 0.000 0.836 85 E HN 0.760 nan 8.360 nan 0.000 0.520 86 G N 0.613 109.446 108.800 0.054 0.000 2.801 86 G HA2 -0.223 3.737 3.960 0.000 0.000 0.686 86 G HA3 -0.223 3.737 3.960 0.000 0.000 0.686 86 G C -0.487 174.474 174.900 0.102 0.000 1.507 86 G CA -0.423 44.722 45.100 0.074 0.000 0.980 86 G HN 0.107 nan 8.290 nan 0.000 0.589 87 V N 1.512 121.524 119.914 0.163 0.000 2.760 87 V HA 0.674 4.795 4.120 0.000 0.000 0.309 87 V C 0.529 176.798 176.094 0.292 0.000 1.077 87 V CA -0.479 61.943 62.300 0.204 0.000 0.910 87 V CB 2.261 34.239 31.823 0.258 0.000 1.008 87 V HN 1.107 nan 8.190 nan 0.000 0.424 88 T N 4.238 118.911 114.554 0.199 0.000 2.794 88 T HA 0.392 4.742 4.350 0.000 0.000 0.296 88 T C 0.259 175.089 174.700 0.217 0.000 0.949 88 T CA 0.304 62.527 62.100 0.204 0.000 1.101 88 T CB 0.353 69.287 68.868 0.109 0.000 0.905 88 T HN 0.481 nan 8.240 nan 0.000 0.516 89 F N 1.879 121.868 119.950 0.064 0.000 2.678 89 F HA 0.295 4.822 4.527 0.000 0.000 0.305 89 F C 1.463 177.240 175.800 -0.038 0.000 1.090 89 F CA -0.559 57.468 58.000 0.045 0.000 1.272 89 F CB -0.105 38.904 39.000 0.015 0.000 1.060 89 F HN 0.511 nan 8.300 nan 0.000 0.576 90 N N 0.638 119.391 118.700 0.088 0.000 2.815 90 N HA -0.201 4.539 4.740 0.000 0.000 0.248 90 N C -0.004 175.491 175.510 -0.025 0.000 1.110 90 N CA 0.698 53.750 53.050 0.003 0.000 0.699 90 N CB -1.178 37.274 38.487 -0.058 0.000 1.040 90 N HN 0.264 nan 8.380 nan 0.000 0.555 91 A N -0.042 122.781 122.820 0.005 0.000 2.827 91 A HA 0.426 4.746 4.320 0.000 0.000 0.300 91 A C 0.954 178.514 177.584 -0.040 0.000 1.237 91 A CA 0.485 52.493 52.037 -0.048 0.000 0.964 91 A CB 0.227 19.182 19.000 -0.076 0.000 1.143 91 A HN 0.396 nan 8.150 nan 0.000 0.554 92 E N -1.017 119.167 120.200 -0.027 0.000 3.229 92 E HA -0.281 4.069 4.350 0.000 0.000 0.354 92 E C 1.340 177.930 176.600 -0.018 0.000 1.487 92 E CA 1.717 58.103 56.400 -0.023 0.000 1.617 92 E CB -1.499 28.183 29.700 -0.031 0.000 1.768 92 E HN 0.705 nan 8.360 nan 0.000 0.497 93 G N 0.858 109.644 108.800 -0.023 0.000 2.744 93 G HA2 -0.148 3.813 3.960 0.000 0.000 0.211 93 G HA3 -0.148 3.813 3.960 0.000 0.000 0.211 93 G C 1.014 175.898 174.900 -0.027 0.000 1.143 93 G CA 0.708 45.796 45.100 -0.020 0.000 0.788 93 G HN 0.204 nan 8.290 nan 0.000 0.534 94 N N 1.008 119.683 118.700 -0.041 0.000 2.494 94 N HA -0.000 4.740 4.740 0.000 0.000 0.182 94 N C 0.066 175.548 175.510 -0.047 0.000 1.076 94 N CA 0.351 53.364 53.050 -0.060 0.000 0.908 94 N CB 0.184 38.614 38.487 -0.095 0.000 0.967 94 N HN 0.232 nan 8.380 nan 0.000 0.449 95 D N 1.266 121.658 120.400 -0.013 0.000 2.344 95 D HA 0.230 4.870 4.640 0.000 0.000 0.244 95 D C -2.012 174.298 176.300 0.017 0.000 1.134 95 D CA -1.070 52.944 54.000 0.022 0.000 0.930 95 D CB 0.607 41.439 40.800 0.053 0.000 1.175 95 D HN 0.033 nan 8.370 nan 0.000 0.437 96 P HA 0.136 nan 4.420 nan 0.000 0.274 96 P C -0.593 176.731 177.300 0.040 0.000 1.231 96 P CA -0.493 62.646 63.100 0.065 0.000 0.790 96 P CB 0.656 32.394 31.700 0.064 0.000 0.951 97 V N 3.361 123.318 119.914 0.072 0.000 2.530 97 V HA 0.131 4.251 4.120 0.000 0.000 0.282 97 V C 1.224 177.338 176.094 0.034 0.000 1.048 97 V CA 0.417 62.704 62.300 -0.022 0.000 0.997 97 V CB 0.753 32.452 31.823 -0.207 0.000 0.987 97 V HN 0.590 nan 8.190 nan 0.000 0.477 98 K N 3.244 123.640 120.400 -0.006 0.000 2.474 98 K HA 0.317 4.637 4.320 0.000 0.000 0.204 98 K C -0.393 176.214 176.600 0.012 0.000 1.220 98 K CA -0.233 56.066 56.287 0.020 0.000 0.966 98 K CB 0.880 33.389 32.500 0.014 0.000 1.049 98 K HN 0.429 nan 8.250 nan 0.000 0.554 99 L N 1.709 122.919 121.223 -0.021 0.000 2.356 99 L HA 0.471 4.811 4.340 0.000 0.000 0.277 99 L C -1.759 175.098 176.870 -0.023 0.000 0.996 99 L CA -0.804 54.031 54.840 -0.007 0.000 0.822 99 L CB 1.300 43.353 42.059 -0.010 0.000 1.256 99 L HN -0.145 nan 8.230 nan 0.000 0.413 100 L N 6.450 127.687 121.223 0.024 0.000 2.356 100 L HA 0.573 4.913 4.340 0.000 0.000 0.277 100 L C -0.685 176.231 176.870 0.078 0.000 0.996 100 L CA -0.073 54.792 54.840 0.042 0.000 0.822 100 L CB 1.814 43.920 42.059 0.079 0.000 1.256 100 L HN 0.470 nan 8.230 nan 0.000 0.413 101 I N 3.731 124.367 120.570 0.111 0.000 2.420 101 I HA 0.341 4.511 4.170 0.000 0.000 0.282 101 I C -0.499 175.692 176.117 0.123 0.000 1.019 101 I CA -0.814 60.559 61.300 0.121 0.000 1.130 101 I CB 1.753 39.850 38.000 0.161 0.000 1.262 101 I HN 0.210 nan 8.210 nan 0.000 0.454 102 V N 6.821 126.796 119.914 0.101 0.000 2.530 102 V HA 0.204 4.325 4.120 0.000 0.000 0.282 102 V C -0.022 176.144 176.094 0.120 0.000 1.048 102 V CA -0.343 62.029 62.300 0.119 0.000 0.997 102 V CB 1.541 33.432 31.823 0.112 0.000 0.987 102 V HN 0.417 nan 8.190 nan 0.000 0.477 103 L N 5.115 126.438 121.223 0.167 0.000 2.329 103 L HA 0.915 5.255 4.340 0.000 0.000 0.279 103 L C -0.107 176.896 176.870 0.222 0.000 1.014 103 L CA -0.259 54.664 54.840 0.139 0.000 0.814 103 L CB 1.562 43.676 42.059 0.092 0.000 1.257 103 L HN 0.744 nan 8.230 nan 0.000 0.424 104 A N 4.200 127.081 122.820 0.101 0.000 2.414 104 A HA 0.937 5.257 4.320 0.000 0.000 0.286 104 A C -1.169 176.410 177.584 -0.008 0.000 1.073 104 A CA 0.087 52.123 52.037 -0.001 0.000 0.727 104 A CB 1.153 19.988 19.000 -0.275 0.000 1.215 104 A HN 1.243 nan 8.150 nan 0.000 0.430 105 A N 1.249 124.097 122.820 0.048 0.000 2.454 105 A HA 0.779 5.100 4.320 0.000 0.000 0.302 105 A C 0.767 178.370 177.584 0.031 0.000 1.079 105 A CA 0.187 52.255 52.037 0.053 0.000 0.731 105 A CB 1.053 20.138 19.000 0.142 0.000 1.299 105 A HN 1.651 nan 8.150 nan 0.000 0.413 106 T N -2.229 112.333 114.554 0.014 0.000 3.057 106 T HA 0.319 4.669 4.350 0.000 0.000 0.254 106 T C 0.187 174.898 174.700 0.018 0.000 1.094 106 T CA 1.136 63.239 62.100 0.005 0.000 1.088 106 T CB -0.461 68.402 68.868 -0.009 0.000 0.934 106 T HN 0.901 nan 8.240 nan 0.000 0.497 107 D N -0.023 120.396 120.400 0.032 0.000 2.692 107 D HA 0.326 4.967 4.640 0.000 0.000 0.303 107 D C 0.953 177.283 176.300 0.051 0.000 1.278 107 D CA -0.116 53.901 54.000 0.027 0.000 0.852 107 D CB 0.941 41.753 40.800 0.020 0.000 1.375 107 D HN 0.015 nan 8.370 nan 0.000 0.453 108 S N -0.409 115.313 115.700 0.036 0.000 2.387 108 S HA -0.159 4.311 4.470 0.000 0.000 0.226 108 S C 1.471 176.124 174.600 0.088 0.000 1.026 108 S CA 0.995 59.229 58.200 0.057 0.000 0.972 108 S CB -0.619 62.595 63.200 0.024 0.000 0.814 108 S HN 0.589 nan 8.310 nan 0.000 0.477 109 N N 2.477 121.209 118.700 0.054 0.000 2.069 109 N HA -0.162 4.578 4.740 0.000 0.000 0.191 109 N C 1.981 177.519 175.510 0.048 0.000 1.031 109 N CA 2.187 55.263 53.050 0.044 0.000 0.852 109 N CB -0.445 38.057 38.487 0.026 0.000 1.018 109 N HN 0.659 nan 8.380 nan 0.000 0.423 110 S N -0.929 114.801 115.700 0.051 0.000 2.387 110 S HA -0.152 4.319 4.470 0.000 0.000 0.226 110 S C 2.002 176.631 174.600 0.048 0.000 1.026 110 S CA 1.126 59.349 58.200 0.037 0.000 0.972 110 S CB -0.746 62.471 63.200 0.029 0.000 0.814 110 S HN 0.551 nan 8.310 nan 0.000 0.477 111 H N 1.816 120.884 119.070 -0.004 0.000 2.290 111 H HA 0.033 4.589 4.556 0.000 0.000 0.298 111 H C 1.823 177.144 175.328 -0.012 0.000 1.087 111 H CA 2.211 58.255 56.048 -0.005 0.000 1.291 111 H CB -0.496 29.269 29.762 0.006 0.000 1.369 111 H HN 0.413 nan 8.280 nan 0.000 0.492 112 I N 0.204 120.823 120.570 0.081 0.000 2.226 112 I HA -0.237 3.933 4.170 0.000 0.000 0.245 112 I C 2.609 178.698 176.117 -0.047 0.000 1.100 112 I CA 1.764 63.077 61.300 0.021 0.000 1.374 112 I CB -0.329 37.710 38.000 0.065 0.000 1.057 112 I HN 0.490 nan 8.210 nan 0.000 0.413 113 E N 1.095 121.276 120.200 -0.032 0.000 2.047 113 E HA -0.238 4.113 4.350 0.000 0.000 0.191 113 E C 2.298 178.853 176.600 -0.075 0.000 0.987 113 E CA 1.306 57.682 56.400 -0.039 0.000 0.799 113 E CB -0.046 29.641 29.700 -0.021 0.000 0.752 113 E HN 0.471 nan 8.360 nan 0.000 0.449 114 A N 1.415 124.173 122.820 -0.104 0.000 1.877 114 A HA -0.179 4.141 4.320 0.000 0.000 0.216 114 A C 2.155 179.626 177.584 -0.189 0.000 1.186 114 A CA 1.358 53.314 52.037 -0.135 0.000 0.620 114 A CB -0.579 18.342 19.000 -0.132 0.000 0.822 114 A HN 0.331 nan 8.150 nan 0.000 0.443 115 I N 1.123 121.540 120.570 -0.256 0.000 2.226 115 I HA -0.229 3.941 4.170 0.000 0.000 0.245 115 I C 2.907 178.929 176.117 -0.157 0.000 1.100 115 I CA 2.083 63.238 61.300 -0.242 0.000 1.374 115 I CB -1.458 36.359 38.000 -0.305 0.000 1.057 115 I HN 0.567 nan 8.210 nan 0.000 0.413 116 S N 0.661 116.294 115.700 -0.112 0.000 2.383 116 S HA -0.223 4.248 4.470 0.000 0.000 0.229 116 S C 1.843 176.399 174.600 -0.073 0.000 1.030 116 S CA 0.941 59.100 58.200 -0.068 0.000 1.002 116 S CB -0.347 62.830 63.200 -0.039 0.000 0.829 116 S HN 0.431 nan 8.310 nan 0.000 0.467 117 Q N 1.196 120.942 119.800 -0.089 0.000 2.083 117 Q HA 0.171 4.511 4.340 0.000 0.000 0.198 117 Q C 2.443 178.322 176.000 -0.202 0.000 0.969 117 Q CA 1.102 56.860 55.803 -0.074 0.000 0.838 117 Q CB -0.643 28.067 28.738 -0.047 0.000 0.900 117 Q HN 0.582 nan 8.270 nan 0.000 0.436 118 L N 0.288 121.316 121.223 -0.325 0.000 2.083 118 L HA -0.160 4.180 4.340 0.000 0.000 0.209 118 L C 2.457 178.918 176.870 -0.681 0.000 1.083 118 L CA 1.011 55.460 54.840 -0.652 0.000 0.752 118 L CB -0.659 41.020 42.059 -0.634 0.000 0.899 118 L HN 0.119 nan 8.230 nan 0.000 0.433 119 A N -0.456 122.188 122.820 -0.293 0.000 1.908 119 A HA -0.261 4.059 4.320 0.000 0.000 0.218 119 A C 2.240 179.791 177.584 -0.055 0.000 1.181 119 A CA 1.634 53.615 52.037 -0.094 0.000 0.627 119 A CB -0.443 18.545 19.000 -0.021 0.000 0.818 119 A HN 0.476 nan 8.150 nan 0.000 0.445 120 Q N -1.258 118.508 119.800 -0.056 0.000 2.046 120 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 120 Q C 2.147 178.183 176.000 0.060 0.000 0.975 120 Q CA 1.405 57.233 55.803 0.042 0.000 0.836 120 Q CB -0.345 28.455 28.738 0.104 0.000 0.896 120 Q HN 0.592 nan 8.270 nan 0.000 0.428 121 L N 0.169 121.326 121.223 -0.110 0.000 2.012 121 L HA -0.185 4.155 4.340 0.000 0.000 0.210 121 L C 1.911 178.774 176.870 -0.011 0.000 1.073 121 L CA 1.814 56.513 54.840 -0.235 0.000 0.748 121 L CB -0.579 41.072 42.059 -0.681 0.000 0.891 121 L HN 0.102 nan 8.230 nan 0.000 0.431 122 F N -0.353 119.566 119.950 -0.051 0.000 2.365 122 F HA -0.092 4.436 4.527 0.000 0.000 0.300 122 F C 2.160 177.957 175.800 -0.005 0.000 1.090 122 F CA 1.123 59.103 58.000 -0.032 0.000 1.408 122 F CB -1.090 37.890 39.000 -0.033 0.000 1.060 122 F HN 0.291 nan 8.300 nan 0.000 0.534 123 D N -0.980 119.524 120.400 0.173 0.000 2.340 123 D HA 0.003 4.643 4.640 0.000 0.000 0.220 123 D C -0.120 176.237 176.300 0.096 0.000 1.039 123 D CA 0.486 54.554 54.000 0.114 0.000 0.866 123 D CB 0.056 40.907 40.800 0.086 0.000 0.913 123 D HN -0.073 nan 8.370 nan 0.000 0.523 124 T N 0.472 115.094 114.554 0.113 0.000 2.929 124 T HA 0.473 4.823 4.350 0.000 0.000 0.331 124 T C 1.144 175.900 174.700 0.093 0.000 1.120 124 T CA -0.232 61.932 62.100 0.107 0.000 0.973 124 T CB 1.419 70.382 68.868 0.158 0.000 1.036 124 T HN 0.040 nan 8.240 nan 0.000 0.502 125 A N 2.949 125.810 122.820 0.068 0.000 1.933 125 A HA -0.096 4.224 4.320 0.000 0.000 0.218 125 A C 2.449 180.064 177.584 0.053 0.000 1.175 125 A CA 1.929 53.999 52.037 0.054 0.000 0.628 125 A CB -0.664 18.359 19.000 0.039 0.000 0.814 125 A HN 0.765 nan 8.150 nan 0.000 0.444 126 S N 0.169 115.901 115.700 0.054 0.000 2.383 126 S HA -0.167 4.304 4.470 0.000 0.000 0.227 126 S C 1.393 176.030 174.600 0.062 0.000 1.026 126 S CA 1.343 59.572 58.200 0.050 0.000 0.981 126 S CB -0.454 62.772 63.200 0.044 0.000 0.818 126 S HN 0.518 nan 8.310 nan 0.000 0.472 127 D N 1.539 121.991 120.400 0.086 0.000 2.117 127 D HA 0.016 4.656 4.640 0.000 0.000 0.198 127 D C 2.158 178.501 176.300 0.073 0.000 0.982 127 D CA 0.858 54.918 54.000 0.099 0.000 0.828 127 D CB -0.506 40.392 40.800 0.163 0.000 0.967 127 D HN 0.318 nan 8.370 nan 0.000 0.464 128 V N 1.275 121.235 119.914 0.075 0.000 2.343 128 V HA -0.210 3.910 4.120 0.000 0.000 0.247 128 V C 2.538 178.658 176.094 0.043 0.000 1.051 128 V CA 1.405 63.745 62.300 0.067 0.000 1.036 128 V CB -0.451 31.415 31.823 0.071 0.000 0.654 128 V HN 0.201 nan 8.190 nan 0.000 0.451 129 Q N 0.428 120.251 119.800 0.039 0.000 2.050 129 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 129 Q C 2.280 178.298 176.000 0.030 0.000 0.980 129 Q CA 2.389 58.210 55.803 0.029 0.000 0.840 129 Q CB -0.370 28.385 28.738 0.028 0.000 0.898 129 Q HN 0.593 nan 8.270 nan 0.000 0.424 130 A N 0.767 123.609 122.820 0.036 0.000 1.902 130 A HA -0.128 4.192 4.320 0.000 0.000 0.217 130 A C 2.320 179.924 177.584 0.033 0.000 1.181 130 A CA 1.282 53.340 52.037 0.035 0.000 0.623 130 A CB -0.646 18.379 19.000 0.042 0.000 0.818 130 A HN 0.409 nan 8.150 nan 0.000 0.443 131 L N -0.788 120.457 121.223 0.035 0.000 2.027 131 L HA -0.126 4.214 4.340 0.000 0.000 0.206 131 L C 2.521 179.407 176.870 0.027 0.000 1.074 131 L CA 0.961 55.819 54.840 0.032 0.000 0.745 131 L CB -0.599 41.481 42.059 0.035 0.000 0.898 131 L HN 0.339 nan 8.230 nan 0.000 0.433 132 L N -0.015 121.222 121.223 0.023 0.000 2.127 132 L HA -0.228 4.112 4.340 0.000 0.000 0.211 132 L C 1.725 178.606 176.870 0.018 0.000 1.089 132 L CA 1.203 56.052 54.840 0.015 0.000 0.757 132 L CB -0.488 41.576 42.059 0.008 0.000 0.899 132 L HN 0.345 nan 8.230 nan 0.000 0.434 133 N N -0.021 118.690 118.700 0.020 0.000 2.268 133 N HA 0.134 4.874 4.740 0.000 0.000 0.204 133 N C 0.194 175.716 175.510 0.020 0.000 1.124 133 N CA 0.038 53.099 53.050 0.019 0.000 0.838 133 N CB 0.267 38.765 38.487 0.018 0.000 0.994 133 N HN 0.194 nan 8.380 nan 0.000 0.489 134 A N 0.258 123.091 122.820 0.022 0.000 2.407 134 A HA 0.271 4.591 4.320 0.000 0.000 0.248 134 A C 0.828 178.425 177.584 0.021 0.000 1.082 134 A CA -0.058 51.992 52.037 0.022 0.000 0.785 134 A CB 0.532 19.547 19.000 0.024 0.000 1.020 134 A HN 0.428 nan 8.150 nan 0.000 0.489 135 K N -0.201 120.210 120.400 0.019 0.000 2.435 135 K HA 0.130 4.450 4.320 0.000 0.000 0.199 135 K C 0.125 176.735 176.600 0.017 0.000 1.153 135 K CA 0.987 57.284 56.287 0.017 0.000 0.974 135 K CB 0.692 33.202 32.500 0.015 0.000 0.997 135 K HN 0.873 nan 8.250 nan 0.000 0.547 136 T N -2.551 112.013 114.554 0.017 0.000 2.896 136 T HA 0.288 4.638 4.350 0.000 0.000 0.297 136 T C -2.650 172.060 174.700 0.017 0.000 1.108 136 T CA -1.927 60.182 62.100 0.016 0.000 1.004 136 T CB 2.143 71.019 68.868 0.014 0.000 1.159 136 T HN -0.344 nan 8.240 nan 0.000 0.499 137 P HA -0.086 nan 4.420 nan 0.000 0.218 137 P C 1.538 178.848 177.300 0.017 0.000 1.148 137 P CA 0.908 64.019 63.100 0.017 0.000 0.822 137 P CB 0.161 31.870 31.700 0.015 0.000 0.784 138 Q N 0.127 119.937 119.800 0.016 0.000 2.119 138 Q HA -0.164 4.177 4.340 0.000 0.000 0.201 138 Q C 1.652 177.664 176.000 0.020 0.000 0.972 138 Q CA 1.649 57.462 55.803 0.017 0.000 0.847 138 Q CB -1.077 27.670 28.738 0.015 0.000 0.903 138 Q HN 0.149 nan 8.270 nan 0.000 0.433 139 D N -0.220 120.192 120.400 0.020 0.000 2.133 139 D HA -0.188 4.452 4.640 0.000 0.000 0.195 139 D C 1.830 178.147 176.300 0.028 0.000 0.997 139 D CA 1.486 55.501 54.000 0.023 0.000 0.840 139 D CB -0.158 40.655 40.800 0.022 0.000 0.947 139 D HN 0.375 nan 8.370 nan 0.000 0.452 140 I N 0.330 120.915 120.570 0.025 0.000 2.193 140 I HA -0.203 3.967 4.170 0.000 0.000 0.240 140 I C 2.501 178.635 176.117 0.029 0.000 1.084 140 I CA 0.521 61.837 61.300 0.025 0.000 1.365 140 I CB -0.131 37.881 38.000 0.021 0.000 1.064 140 I HN -0.060 nan 8.210 nan 0.000 0.410 141 L N -0.033 121.206 121.223 0.026 0.000 2.079 141 L HA -0.234 4.106 4.340 0.000 0.000 0.210 141 L C 2.650 179.543 176.870 0.038 0.000 1.081 141 L CA 1.214 56.071 54.840 0.029 0.000 0.752 141 L CB -0.509 41.563 42.059 0.022 0.000 0.896 141 L HN 0.204 nan 8.230 nan 0.000 0.433 142 S N -0.783 114.939 115.700 0.036 0.000 2.382 142 S HA -0.145 4.325 4.470 0.000 0.000 0.228 142 S C 1.993 176.629 174.600 0.060 0.000 1.027 142 S CA 1.220 59.444 58.200 0.040 0.000 0.991 142 S CB -0.162 63.057 63.200 0.032 0.000 0.823 142 S HN 0.183 nan 8.310 nan 0.000 0.469 143 V N 2.123 122.080 119.914 0.071 0.000 2.307 143 V HA -0.106 4.014 4.120 0.000 0.000 0.245 143 V C 2.118 178.327 176.094 0.192 0.000 1.045 143 V CA 1.180 63.550 62.300 0.118 0.000 1.024 143 V CB -0.535 31.342 31.823 0.090 0.000 0.651 143 V HN 0.416 nan 8.190 nan 0.000 0.449 144 I N 0.864 121.509 120.570 0.125 0.000 2.614 144 I HA -0.142 4.029 4.170 0.000 0.000 0.258 144 I C 2.603 178.822 176.117 0.169 0.000 1.189 144 I CA 1.524 62.910 61.300 0.143 0.000 1.462 144 I CB -1.709 36.317 38.000 0.044 0.000 1.092 144 I HN 0.297 nan 8.210 nan 0.000 0.442 145 A N 0.671 123.555 122.820 0.107 0.000 2.076 145 A HA -0.173 4.147 4.320 0.000 0.000 0.220 145 A C 2.286 179.897 177.584 0.044 0.000 1.160 145 A CA 1.127 53.202 52.037 0.063 0.000 0.653 145 A CB -0.543 18.480 19.000 0.038 0.000 0.801 145 A HN 0.368 nan 8.150 nan 0.000 0.455 146 R N -2.058 118.473 120.500 0.053 0.000 2.320 146 R HA 0.195 4.536 4.340 0.000 0.000 0.211 146 R C -0.629 175.471 176.300 -0.332 0.000 0.931 146 R CA 0.047 56.074 56.100 -0.121 0.000 1.071 146 R CB -0.010 30.183 30.300 -0.178 0.000 1.025 146 R HN 0.629 nan 8.270 nan 0.000 0.495 147 Y N 0.000 120.286 120.300 -0.024 0.000 2.660 147 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 147 Y CA 0.000 58.080 58.100 -0.033 0.000 1.940 147 Y CB 0.000 38.433 38.460 -0.046 0.000 1.050 147 Y HN 0.000 nan 8.280 nan 0.000 0.758