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 1gbl_1_A DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXXXIEYS INXNASLcSG FSVATKGFVT AGHcVNATXA DATA SEQUENCE RIGXXXXXXX XXXXXXGAVV GXTAARVXXF PXXXXGNDRA WVSLTSAQTL DATA SEQUENCE XXXXLTVRGS TXXXEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYXAE GAVRGLTQGN AXXXcAGRGD SGGSWISAXX XXGQAQGVMS DATA SEQUENCE GGNVNcGSQR SSLFERLQPI LSQYGLSLVT G 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.496 175.510 -0.023 0.000 1.280 15 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 15 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 16 I N 2.102 122.661 120.570 -0.019 0.000 2.307 16 I HA 0.444 4.613 4.170 -0.001 0.000 0.289 16 I C -0.102 175.981 176.117 -0.056 0.000 1.021 16 I CA -0.638 60.629 61.300 -0.055 0.000 1.224 16 I CB 0.728 38.725 38.000 -0.004 0.000 1.376 16 I HN 0.173 nan 8.210 nan 0.000 0.470 17 V N 4.783 124.639 119.914 -0.097 0.000 2.735 17 V HA 0.597 4.716 4.120 -0.001 0.000 0.310 17 V C 0.727 176.738 176.094 -0.138 0.000 1.061 17 V CA -0.870 61.382 62.300 -0.080 0.000 0.913 17 V CB 2.170 33.955 31.823 -0.064 0.000 1.005 17 V HN 0.881 nan 8.190 nan 0.000 0.428 18 G N 2.085 110.804 108.800 -0.135 0.000 2.380 18 G HA2 0.506 4.466 3.960 -0.001 0.000 0.242 18 G HA3 0.506 4.466 3.960 -0.001 0.000 0.242 18 G C 0.426 175.214 174.900 -0.186 0.000 1.298 18 G CA 0.902 45.857 45.100 -0.241 0.000 0.878 18 G HN 1.697 nan 8.290 nan 0.000 0.542 32 E N 2.512 122.694 120.200 -0.029 0.000 2.373 32 E HA 0.415 4.764 4.350 -0.001 0.000 0.267 32 E C -1.799 174.839 176.600 0.064 0.000 1.032 32 E CA -0.266 56.119 56.400 -0.025 0.000 0.889 32 E CB 0.912 30.586 29.700 -0.044 0.000 0.984 32 E HN 0.540 nan 8.360 nan 0.000 0.425 33 Y N 0.261 120.523 120.300 -0.064 0.000 2.588 33 Y HA 0.533 5.082 4.550 -0.002 0.000 0.343 33 Y C -0.956 174.944 175.900 -0.002 0.000 1.065 33 Y CA -1.210 56.876 58.100 -0.022 0.000 1.038 33 Y CB 0.866 39.338 38.460 0.020 0.000 1.297 33 Y HN 0.374 nan 8.280 nan 0.000 0.467 34 S N 1.510 117.229 115.700 0.032 0.000 2.638 34 S HA 0.820 5.289 4.470 -0.001 0.000 0.298 34 S C -1.132 173.499 174.600 0.053 0.000 1.111 34 S CA -0.640 57.527 58.200 -0.054 0.000 1.027 34 S CB 1.543 64.734 63.200 -0.014 0.000 1.064 34 S HN 0.556 nan 8.310 nan 0.000 0.525 35 I N 2.647 123.208 120.570 -0.015 0.000 2.410 35 I HA 0.440 4.610 4.170 -0.001 0.000 0.286 35 I C -0.118 176.002 176.117 0.005 0.000 1.009 35 I CA -0.020 61.298 61.300 0.031 0.000 1.111 35 I CB 0.698 38.699 38.000 0.002 0.000 1.262 35 I HN 0.743 nan 8.210 nan 0.000 0.443 39 A N -0.430 122.377 122.820 -0.022 0.000 1.807 39 A HA 0.494 4.814 4.320 -0.001 0.000 0.178 39 A C 0.644 178.201 177.584 -0.046 0.000 2.008 39 A CA 0.398 52.418 52.037 -0.028 0.000 1.178 39 A CB -0.163 18.824 19.000 -0.022 0.000 0.966 39 A HN 0.037 nan 8.150 nan 0.000 0.653 40 S N -0.007 115.658 115.700 -0.058 0.000 2.600 40 S HA 0.593 5.062 4.470 -0.001 0.000 0.265 40 S C -0.455 174.062 174.600 -0.138 0.000 1.325 40 S CA 0.045 58.192 58.200 -0.088 0.000 1.002 40 S CB 0.511 63.656 63.200 -0.092 0.000 0.921 40 S HN 0.361 nan 8.310 nan 0.000 0.554 41 L N 0.858 121.978 121.223 -0.172 0.000 2.365 41 L HA 0.615 4.954 4.340 -0.001 0.000 0.273 41 L C -0.603 176.066 176.870 -0.335 0.000 1.000 41 L CA -0.548 54.144 54.840 -0.247 0.000 0.819 41 L CB 1.746 43.708 42.059 -0.162 0.000 1.284 41 L HN 0.677 nan 8.230 nan 0.000 0.418 42 c N 0.017 118.266 118.600 -0.585 0.000 3.336 42 c HA 0.723 5.292 4.570 -0.001 0.000 0.352 42 c C 0.598 174.442 174.090 -0.410 0.000 1.567 42 c CA -0.197 55.835 56.329 -0.496 0.000 1.328 42 c CB 2.325 44.520 42.510 -0.524 0.000 1.922 42 c HN 0.955 nan 8.230 nan 0.000 0.439 43 S N -0.683 114.958 115.700 -0.097 0.000 4.400 43 S HA 0.741 5.210 4.470 -0.001 0.000 0.209 43 S C 0.728 175.435 174.600 0.178 0.000 1.056 43 S CA 0.438 58.656 58.200 0.029 0.000 1.814 43 S CB 0.561 63.742 63.200 -0.032 0.000 0.808 43 S HN 1.043 nan 8.310 nan 0.000 0.749 44 G N -0.316 108.380 108.800 -0.174 0.000 2.509 44 G HA2 0.532 4.491 3.960 -0.001 0.000 0.168 44 G HA3 0.532 4.491 3.960 -0.001 0.000 0.168 44 G C -1.089 173.374 174.900 -0.728 0.000 1.415 44 G CA -0.073 44.822 45.100 -0.342 0.000 0.686 44 G HN 0.386 nan 8.290 nan 0.000 0.677 45 F N 0.946 120.968 119.950 0.121 0.000 2.608 45 F HA 0.589 5.116 4.527 -0.001 0.000 0.309 45 F C 0.034 175.914 175.800 0.133 0.000 1.103 45 F CA -0.874 57.182 58.000 0.094 0.000 0.954 45 F CB 2.301 41.356 39.000 0.092 0.000 1.267 45 F HN -0.011 nan 8.300 nan 0.000 0.444 46 S N 2.037 117.907 115.700 0.283 0.000 2.537 46 S HA 0.536 5.005 4.470 -0.001 0.000 0.286 46 S C -0.225 174.491 174.600 0.194 0.000 1.299 46 S CA -0.477 57.853 58.200 0.215 0.000 1.067 46 S CB 0.442 63.727 63.200 0.141 0.000 0.864 46 S HN 0.555 nan 8.310 nan 0.000 0.494 47 V N -0.001 120.011 119.914 0.165 0.000 3.182 47 V HA 0.844 4.963 4.120 -0.001 0.000 0.308 47 V C 0.817 176.936 176.094 0.040 0.000 1.240 47 V CA -0.694 61.655 62.300 0.082 0.000 1.063 47 V CB 0.992 32.843 31.823 0.046 0.000 1.076 47 V HN 0.732 nan 8.190 nan 0.000 0.446 48 A N 0.003 122.832 122.820 0.015 0.000 2.298 48 A HA 0.046 4.365 4.320 -0.001 0.000 0.215 48 A C 1.061 178.668 177.584 0.038 0.000 1.193 48 A CA 1.726 53.777 52.037 0.023 0.000 0.697 48 A CB -1.256 17.758 19.000 0.022 0.000 0.774 48 A HN 1.021 nan 8.150 nan 0.000 0.492 49 T N 1.146 115.732 114.554 0.052 0.000 2.845 49 T HA 0.380 4.729 4.350 -0.001 0.000 0.288 49 T C 0.002 174.764 174.700 0.103 0.000 0.980 49 T CA -0.330 61.827 62.100 0.095 0.000 1.071 49 T CB 1.145 70.115 68.868 0.170 0.000 0.941 49 T HN 0.362 nan 8.240 nan 0.000 0.487 50 K N 1.487 121.955 120.400 0.114 0.000 2.144 50 K HA 0.681 5.000 4.320 -0.001 0.000 0.270 50 K C 0.409 177.127 176.600 0.196 0.000 1.005 50 K CA -0.676 55.684 56.287 0.121 0.000 0.932 50 K CB 1.410 33.966 32.500 0.092 0.000 1.021 50 K HN 0.786 nan 8.250 nan 0.000 0.462 51 G N 1.306 110.238 108.800 0.220 0.000 2.600 51 G HA2 0.606 4.565 3.960 -0.001 0.000 0.293 51 G HA3 0.606 4.565 3.960 -0.001 0.000 0.293 51 G C -1.871 173.210 174.900 0.302 0.000 1.408 51 G CA -0.868 44.399 45.100 0.279 0.000 0.782 51 G HN 0.487 nan 8.290 nan 0.000 0.482 52 F N -0.535 119.512 119.950 0.162 0.000 2.588 52 F HA 0.776 5.302 4.527 -0.002 0.000 0.310 52 F C -0.255 175.639 175.800 0.157 0.000 1.082 52 F CA -1.678 56.388 58.000 0.109 0.000 0.929 52 F CB 1.433 40.426 39.000 -0.011 0.000 1.254 52 F HN 0.615 nan 8.300 nan 0.000 0.455 53 V N 0.098 120.293 119.914 0.468 0.000 2.567 53 V HA 0.869 4.988 4.120 -0.001 0.000 0.289 53 V C -0.215 176.143 176.094 0.439 0.000 1.049 53 V CA 0.203 62.741 62.300 0.397 0.000 0.969 53 V CB 0.806 32.860 31.823 0.385 0.000 0.995 53 V HN 1.219 nan 8.190 nan 0.000 0.471 54 T N 1.912 116.668 114.554 0.337 0.000 2.645 54 T HA 0.730 5.079 4.350 -0.001 0.000 0.300 54 T C -0.437 174.393 174.700 0.218 0.000 1.210 54 T CA 0.027 62.315 62.100 0.313 0.000 1.034 54 T CB 1.528 70.667 68.868 0.451 0.000 1.537 54 T HN 1.543 nan 8.240 nan 0.000 0.492 55 A N 0.067 122.966 122.820 0.131 0.000 2.354 55 A HA 0.599 4.918 4.320 -0.001 0.000 0.269 55 A C 1.490 179.065 177.584 -0.014 0.000 1.109 55 A CA 0.323 52.389 52.037 0.048 0.000 0.800 55 A CB 0.126 19.034 19.000 -0.153 0.000 1.045 55 A HN 1.036 nan 8.150 nan 0.000 0.489 56 G N 0.519 109.375 108.800 0.093 0.000 2.408 56 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 56 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 56 G C 1.192 176.049 174.900 -0.072 0.000 1.150 56 G CA 1.164 46.336 45.100 0.119 0.000 0.776 56 G HN 1.039 nan 8.290 nan 0.000 0.542 57 H N -0.744 118.030 119.070 -0.494 0.000 2.559 57 H HA 0.056 4.611 4.556 -0.001 0.000 0.273 57 H C 1.851 176.938 175.328 -0.402 0.000 1.000 57 H CA 0.891 56.374 56.048 -0.941 0.000 1.195 57 H CB -0.776 28.013 29.762 -1.621 0.000 1.368 57 H HN 0.287 nan 8.280 nan 0.000 0.592 58 c N 1.143 119.466 118.600 -0.462 0.000 2.464 58 c HA 0.130 4.699 4.570 -0.001 0.000 0.278 58 c C 1.300 175.324 174.090 -0.110 0.000 1.375 58 c CA -0.243 55.912 56.329 -0.290 0.000 1.761 58 c CB -0.209 42.190 42.510 -0.186 0.000 1.944 58 c HN 0.252 nan 8.230 nan 0.000 0.509 59 V N 2.010 121.897 119.914 -0.045 0.000 2.509 59 V HA 0.250 4.369 4.120 -0.001 0.000 0.284 59 V C 0.392 176.436 176.094 -0.084 0.000 1.047 59 V CA 0.271 62.518 62.300 -0.089 0.000 0.952 59 V CB 0.646 32.428 31.823 -0.067 0.000 0.988 59 V HN 0.687 nan 8.190 nan 0.000 0.469 60 N N 1.107 119.735 118.700 -0.120 0.000 2.936 60 N HA -0.175 4.564 4.740 -0.001 0.000 0.236 60 N C 0.479 175.941 175.510 -0.080 0.000 0.930 60 N CA 0.511 53.498 53.050 -0.104 0.000 0.966 60 N CB -0.609 37.834 38.487 -0.074 0.000 1.090 60 N HN 0.944 nan 8.380 nan 0.000 0.592 61 A N 0.680 123.457 122.820 -0.073 0.000 2.498 61 A HA 0.381 4.700 4.320 -0.001 0.000 0.239 61 A C 0.935 178.487 177.584 -0.053 0.000 1.068 61 A CA 0.644 52.653 52.037 -0.048 0.000 0.766 61 A CB 0.318 19.299 19.000 -0.032 0.000 1.003 61 A HN 0.223 nan 8.150 nan 0.000 0.497 65 R N 0.960 121.561 120.500 0.168 0.000 2.670 65 R HA 0.778 5.118 4.340 -0.001 0.000 0.289 65 R C -1.209 175.173 176.300 0.135 0.000 0.965 65 R CA -0.621 55.544 56.100 0.109 0.000 0.899 65 R CB 2.226 32.566 30.300 0.068 0.000 1.173 65 R HN 0.628 nan 8.270 nan 0.000 0.456 66 I N 2.122 122.747 120.570 0.092 0.000 2.439 66 I HA 0.366 4.536 4.170 -0.001 0.000 0.285 66 I C 0.540 176.681 176.117 0.039 0.000 1.021 66 I CA -0.178 61.167 61.300 0.075 0.000 1.091 66 I CB 1.913 39.946 38.000 0.055 0.000 1.242 66 I HN 0.886 nan 8.210 nan 0.000 0.439 82 A N 0.550 123.383 122.820 0.022 0.000 2.324 82 A HA 0.767 5.086 4.320 -0.001 0.000 0.330 82 A C 0.023 177.625 177.584 0.029 0.000 1.165 82 A CA -0.440 51.609 52.037 0.020 0.000 0.813 82 A CB 1.660 20.670 19.000 0.017 0.000 1.197 82 A HN 0.621 nan 8.150 nan 0.000 0.484 83 V N 2.978 122.905 119.914 0.022 0.000 2.529 83 V HA 0.160 4.279 4.120 -0.001 0.000 0.292 83 V C 1.315 177.422 176.094 0.021 0.000 1.028 83 V CA 0.861 63.173 62.300 0.021 0.000 1.074 83 V CB 0.820 32.648 31.823 0.007 0.000 0.958 83 V HN 1.010 nan 8.190 nan 0.000 0.481 84 V N 1.797 121.729 119.914 0.030 0.000 3.572 84 V HA 0.812 4.932 4.120 -0.001 0.000 0.260 84 V C 0.690 176.787 176.094 0.004 0.000 1.324 84 V CA 0.806 63.126 62.300 0.033 0.000 1.068 84 V CB 0.126 31.992 31.823 0.072 0.000 0.837 84 V HN 1.104 nan 8.190 nan 0.000 0.450 88 A N 0.930 123.293 122.820 -0.762 0.000 2.212 88 A HA 0.935 5.254 4.320 -0.001 0.000 0.169 88 A C 0.522 177.781 177.584 -0.541 0.000 1.802 88 A CA 1.110 52.684 52.037 -0.772 0.000 1.344 88 A CB 0.281 18.443 19.000 -1.397 0.000 1.566 88 A HN 1.979 nan 8.150 nan 0.000 0.419 89 A N -0.228 122.252 122.820 -0.567 0.000 2.599 89 A HA 0.752 5.072 4.320 -0.001 0.000 0.294 89 A C -1.122 176.366 177.584 -0.160 0.000 1.055 89 A CA -0.172 51.698 52.037 -0.278 0.000 0.683 89 A CB 0.962 19.788 19.000 -0.290 0.000 1.278 89 A HN 1.302 nan 8.150 nan 0.000 0.412 90 R N -0.584 119.957 120.500 0.069 0.000 2.692 90 R HA 0.856 5.196 4.340 -0.001 0.000 0.269 90 R C -1.512 174.941 176.300 0.256 0.000 1.030 90 R CA -0.642 55.566 56.100 0.179 0.000 0.882 90 R CB 0.926 31.290 30.300 0.107 0.000 1.250 90 R HN 0.881 nan 8.270 nan 0.000 0.465 101 N N 0.496 119.218 118.700 0.038 0.000 2.653 101 N HA 0.579 5.318 4.740 -0.001 0.000 0.294 101 N C -1.933 173.729 175.510 0.255 0.000 1.305 101 N CA -0.324 52.794 53.050 0.114 0.000 0.827 101 N CB 2.183 40.737 38.487 0.112 0.000 1.415 101 N HN 0.184 nan 8.380 nan 0.000 0.546 102 D N 0.374 120.968 120.400 0.322 0.000 2.429 102 D HA 0.236 4.875 4.640 -0.001 0.000 0.255 102 D C -1.095 175.409 176.300 0.340 0.000 1.257 102 D CA -0.363 53.922 54.000 0.475 0.000 0.890 102 D CB 0.409 41.547 40.800 0.564 0.000 1.267 102 D HN 0.548 nan 8.370 nan 0.000 0.521 103 R N 0.805 121.496 120.500 0.317 0.000 2.707 103 R HA 0.954 5.293 4.340 -0.001 0.000 0.272 103 R C -1.613 174.874 176.300 0.312 0.000 1.011 103 R CA -1.176 55.108 56.100 0.306 0.000 0.893 103 R CB 1.577 32.066 30.300 0.315 0.000 1.233 103 R HN 0.107 nan 8.270 nan 0.000 0.464 104 A N 1.629 124.620 122.820 0.286 0.000 2.601 104 A HA 0.702 5.021 4.320 -0.001 0.000 0.291 104 A C -2.163 175.513 177.584 0.153 0.000 1.075 104 A CA -0.767 51.369 52.037 0.166 0.000 0.671 104 A CB 1.688 20.717 19.000 0.049 0.000 1.277 104 A HN 0.835 nan 8.150 nan 0.000 0.417 105 W N 0.759 121.903 121.300 -0.260 0.000 3.138 105 W HA 0.671 5.331 4.660 -0.000 0.000 0.331 105 W C -2.348 173.918 176.519 -0.421 0.000 1.166 105 W CA -1.020 56.141 57.345 -0.306 0.000 1.212 105 W CB 0.851 30.150 29.460 -0.267 0.000 1.399 105 W HN 0.540 nan 8.180 nan 0.000 0.514 106 V N 3.803 123.319 119.914 -0.663 0.000 2.370 106 V HA 0.248 4.368 4.120 -0.001 0.000 0.283 106 V C 0.484 176.169 176.094 -0.682 0.000 1.023 106 V CA -0.529 61.240 62.300 -0.884 0.000 0.857 106 V CB 1.240 32.223 31.823 -1.401 0.000 0.985 106 V HN 0.522 nan 8.190 nan 0.000 0.443 107 S N 6.434 121.691 115.700 -0.739 0.000 2.489 107 S HA 0.703 5.172 4.470 -0.001 0.000 0.277 107 S C -0.514 173.961 174.600 -0.207 0.000 1.230 107 S CA -0.675 57.285 58.200 -0.399 0.000 1.053 107 S CB 0.644 63.579 63.200 -0.441 0.000 0.955 107 S HN 0.484 nan 8.310 nan 0.000 0.488 108 L N 2.948 124.134 121.223 -0.060 0.000 2.399 108 L HA 0.470 4.809 4.340 -0.001 0.000 0.265 108 L C 1.199 178.070 176.870 0.002 0.000 1.089 108 L CA -0.918 53.912 54.840 -0.017 0.000 0.802 108 L CB 1.162 43.254 42.059 0.055 0.000 1.180 108 L HN 0.843 nan 8.230 nan 0.000 0.454 109 T N -2.574 111.981 114.554 0.002 0.000 2.813 109 T HA 0.050 4.399 4.350 -0.001 0.000 0.297 109 T C 1.147 175.861 174.700 0.022 0.000 1.036 109 T CA -0.222 61.883 62.100 0.008 0.000 1.044 109 T CB 1.012 69.882 68.868 0.003 0.000 0.993 109 T HN 0.719 nan 8.240 nan 0.000 0.535 110 S N 0.213 115.925 115.700 0.020 0.000 2.515 110 S HA 0.049 4.518 4.470 -0.001 0.000 0.231 110 S C 2.111 176.725 174.600 0.022 0.000 0.987 110 S CA 0.183 58.398 58.200 0.024 0.000 0.936 110 S CB -0.762 62.450 63.200 0.019 0.000 0.766 110 S HN 0.972 nan 8.310 nan 0.000 0.528 111 A N 0.714 123.546 122.820 0.019 0.000 2.168 111 A HA 0.121 4.441 4.320 -0.001 0.000 0.215 111 A C 1.177 178.774 177.584 0.022 0.000 1.152 111 A CA 0.300 52.347 52.037 0.017 0.000 0.716 111 A CB -0.195 18.814 19.000 0.014 0.000 0.794 111 A HN 0.462 nan 8.150 nan 0.000 0.465 112 Q N 0.310 120.128 119.800 0.029 0.000 2.354 112 Q HA 0.335 4.674 4.340 -0.001 0.000 0.244 112 Q C -0.762 175.259 176.000 0.035 0.000 0.969 112 Q CA 0.396 56.221 55.803 0.036 0.000 0.885 112 Q CB 0.484 29.255 28.738 0.053 0.000 1.241 112 Q HN 0.187 nan 8.270 nan 0.000 0.461 113 T N 2.619 117.191 114.554 0.030 0.000 2.788 113 T HA 0.485 4.834 4.350 -0.001 0.000 0.296 113 T C 0.534 175.253 174.700 0.032 0.000 1.009 113 T CA -0.500 61.616 62.100 0.027 0.000 0.949 113 T CB 0.365 69.243 68.868 0.016 0.000 0.946 113 T HN 0.256 nan 8.240 nan 0.000 0.453 120 T N 1.143 115.712 114.554 0.026 0.000 2.794 120 T HA 0.516 4.865 4.350 -0.001 0.000 0.280 120 T C -0.520 174.211 174.700 0.052 0.000 0.987 120 T CA -0.404 61.717 62.100 0.034 0.000 0.993 120 T CB 1.866 70.746 68.868 0.019 0.000 0.939 120 T HN 0.195 nan 8.240 nan 0.000 0.449 121 V N 5.160 125.113 119.914 0.065 0.000 2.427 121 V HA 0.191 4.310 4.120 -0.001 0.000 0.268 121 V C 1.292 177.395 176.094 0.016 0.000 1.046 121 V CA -0.122 62.211 62.300 0.055 0.000 0.970 121 V CB 0.558 32.433 31.823 0.087 0.000 1.001 121 V HN 0.760 nan 8.190 nan 0.000 0.476 122 R N 3.069 123.570 120.500 0.001 0.000 2.225 122 R HA 0.389 4.728 4.340 -0.001 0.000 0.194 122 R C 0.775 177.062 176.300 -0.023 0.000 0.957 122 R CA 0.807 56.904 56.100 -0.005 0.000 1.042 122 R CB 1.095 31.396 30.300 0.002 0.000 1.004 122 R HN 0.838 nan 8.270 nan 0.000 0.509 123 G N -0.657 108.116 108.800 -0.045 0.000 2.348 123 G HA2 0.087 4.046 3.960 -0.001 0.000 0.296 123 G HA3 0.087 4.046 3.960 -0.001 0.000 0.296 123 G C -1.190 173.654 174.900 -0.095 0.000 1.258 123 G CA 0.024 45.088 45.100 -0.059 0.000 0.868 123 G HN 0.004 nan 8.290 nan 0.000 0.488 124 S N -0.363 115.287 115.700 -0.083 0.000 2.740 124 S HA 0.473 4.942 4.470 -0.001 0.000 0.244 124 S C 0.429 175.004 174.600 -0.040 0.000 1.101 124 S CA 0.309 58.453 58.200 -0.092 0.000 1.123 124 S CB 0.270 63.398 63.200 -0.121 0.000 1.012 124 S HN 0.739 nan 8.310 nan 0.000 0.491 130 A N 2.319 125.193 122.820 0.089 0.000 2.304 130 A HA 0.844 5.164 4.320 -0.001 0.000 0.271 130 A C 0.070 177.703 177.584 0.081 0.000 1.091 130 A CA 0.357 52.446 52.037 0.085 0.000 0.812 130 A CB 0.980 20.047 19.000 0.111 0.000 1.056 130 A HN 0.621 nan 8.150 nan 0.000 0.489 131 A N 0.389 123.247 122.820 0.063 0.000 2.247 131 A HA 0.626 4.945 4.320 -0.001 0.000 0.313 131 A C 0.087 177.702 177.584 0.052 0.000 1.109 131 A CA -0.489 51.575 52.037 0.046 0.000 0.890 131 A CB 0.122 19.141 19.000 0.032 0.000 1.239 131 A HN 1.039 nan 8.150 nan 0.000 0.506 132 V N 0.297 120.231 119.914 0.033 0.000 2.740 132 V HA 0.444 4.563 4.120 -0.001 0.000 0.303 132 V C 1.523 177.641 176.094 0.040 0.000 1.054 132 V CA 1.882 64.202 62.300 0.033 0.000 1.106 132 V CB 0.413 32.243 31.823 0.011 0.000 0.957 132 V HN 1.906 nan 8.190 nan 0.000 0.486 133 G N 3.549 112.379 108.800 0.050 0.000 2.254 133 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.225 133 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.225 133 G C 0.496 175.432 174.900 0.059 0.000 1.003 133 G CA 0.175 45.304 45.100 0.047 0.000 0.622 133 G HN 1.476 nan 8.290 nan 0.000 0.507 134 A N 0.648 123.511 122.820 0.071 0.000 2.425 134 A HA 0.789 5.108 4.320 -0.001 0.000 0.242 134 A C 0.933 178.574 177.584 0.094 0.000 1.077 134 A CA 1.156 53.239 52.037 0.078 0.000 0.781 134 A CB 0.405 19.457 19.000 0.087 0.000 1.020 134 A HN 2.116 nan 8.150 nan 0.000 0.494 135 A N 0.734 123.602 122.820 0.081 0.000 2.354 135 A HA 0.583 4.902 4.320 -0.001 0.000 0.269 135 A C -0.124 177.516 177.584 0.093 0.000 1.109 135 A CA -0.177 51.906 52.037 0.077 0.000 0.800 135 A CB 0.538 19.570 19.000 0.055 0.000 1.045 135 A HN 1.980 nan 8.150 nan 0.000 0.489 136 V N 1.809 121.778 119.914 0.092 0.000 3.048 136 V HA 0.553 4.672 4.120 -0.001 0.000 0.303 136 V C -0.871 175.185 176.094 -0.063 0.000 1.214 136 V CA -0.493 61.862 62.300 0.091 0.000 0.984 136 V CB 1.812 33.791 31.823 0.261 0.000 1.054 136 V HN 1.197 nan 8.190 nan 0.000 0.430 137 c N 4.408 122.886 118.600 -0.204 0.000 2.719 137 c HA 0.957 5.526 4.570 -0.001 0.000 0.327 137 c C -0.324 173.324 174.090 -0.737 0.000 1.238 137 c CA -0.818 55.184 56.329 -0.545 0.000 1.727 137 c CB 1.902 43.994 42.510 -0.697 0.000 2.256 137 c HN 1.068 nan 8.230 nan 0.000 0.489 138 R N 0.404 120.304 120.500 -1.001 0.000 2.771 138 R HA 0.835 5.174 4.340 -0.001 0.000 0.274 138 R C -1.158 174.758 176.300 -0.640 0.000 0.987 138 R CA -0.284 55.206 56.100 -1.017 0.000 0.908 138 R CB 1.585 30.849 30.300 -1.726 0.000 1.213 138 R HN 0.582 nan 8.270 nan 0.000 0.468 139 S N 0.072 115.554 115.700 -0.362 0.000 2.538 139 S HA 0.880 5.349 4.470 -0.001 0.000 0.288 139 S C -0.914 173.607 174.600 -0.131 0.000 1.108 139 S CA -0.145 57.978 58.200 -0.128 0.000 0.971 139 S CB 1.679 64.901 63.200 0.036 0.000 1.041 139 S HN 0.992 nan 8.310 nan 0.000 0.483 140 G N 2.436 111.184 108.800 -0.086 0.000 2.576 140 G HA2 0.427 4.386 3.960 -0.001 0.000 0.290 140 G HA3 0.427 4.386 3.960 -0.001 0.000 0.290 140 G C -0.254 174.614 174.900 -0.052 0.000 1.442 140 G CA -0.789 44.269 45.100 -0.070 0.000 0.792 140 G HN 0.703 nan 8.290 nan 0.000 0.491 141 R N -0.992 119.476 120.500 -0.052 0.000 2.307 141 R HA 0.195 4.534 4.340 -0.001 0.000 0.199 141 R C 1.381 177.656 176.300 -0.040 0.000 1.000 141 R CA 1.914 57.985 56.100 -0.048 0.000 1.023 141 R CB -0.635 29.630 30.300 -0.057 0.000 0.908 141 R HN 0.350 nan 8.270 nan 0.000 0.473 142 T N -0.437 114.094 114.554 -0.037 0.000 2.980 142 T HA 0.073 4.422 4.350 -0.001 0.000 0.239 142 T C 0.729 175.414 174.700 -0.025 0.000 1.011 142 T CA 1.094 63.177 62.100 -0.029 0.000 1.171 142 T CB -0.005 68.848 68.868 -0.025 0.000 0.873 142 T HN 0.552 nan 8.240 nan 0.000 0.431 157 Y N 2.522 122.760 120.300 -0.103 0.000 2.369 157 Y HA 0.700 5.249 4.550 -0.002 0.000 0.337 157 Y C -0.439 175.385 175.900 -0.126 0.000 0.961 157 Y CA -0.531 57.493 58.100 -0.127 0.000 1.186 157 Y CB 1.201 39.601 38.460 -0.099 0.000 1.139 157 Y HN 0.248 nan 8.280 nan 0.000 0.494 158 Q N 5.078 124.608 119.800 -0.450 0.000 2.375 158 Q HA 0.531 4.870 4.340 -0.001 0.000 0.271 158 Q C -1.122 174.585 176.000 -0.489 0.000 1.074 158 Q CA -0.533 55.062 55.803 -0.347 0.000 0.808 158 Q CB 2.258 30.842 28.738 -0.255 0.000 1.327 158 Q HN 0.729 nan 8.270 nan 0.000 0.441 159 c N 0.078 118.499 118.600 -0.299 0.000 2.719 159 c HA 1.045 5.614 4.570 -0.001 0.000 0.327 159 c C 0.759 174.785 174.090 -0.108 0.000 1.238 159 c CA -0.271 55.914 56.329 -0.241 0.000 1.727 159 c CB 1.766 44.186 42.510 -0.150 0.000 2.256 159 c HN 1.024 nan 8.230 nan 0.000 0.489 160 G N 0.449 109.226 108.800 -0.038 0.000 2.435 160 G HA2 0.682 4.641 3.960 -0.001 0.000 0.296 160 G HA3 0.682 4.641 3.960 -0.001 0.000 0.296 160 G C -0.980 173.972 174.900 0.087 0.000 1.240 160 G CA 0.395 45.517 45.100 0.036 0.000 0.872 160 G HN 1.013 nan 8.290 nan 0.000 0.480 161 T N -1.881 112.747 114.554 0.123 0.000 2.916 161 T HA 0.721 5.071 4.350 -0.001 0.000 0.292 161 T C -0.320 174.489 174.700 0.182 0.000 1.064 161 T CA -0.667 61.514 62.100 0.135 0.000 1.011 161 T CB 1.663 70.585 68.868 0.089 0.000 1.152 161 T HN 0.586 nan 8.240 nan 0.000 0.510 162 I N 2.685 123.362 120.570 0.178 0.000 2.471 162 I HA 0.211 4.381 4.170 -0.001 0.000 0.286 162 I C 1.642 177.808 176.117 0.082 0.000 1.079 162 I CA -0.248 61.146 61.300 0.157 0.000 1.398 162 I CB 1.431 39.526 38.000 0.158 0.000 1.403 162 I HN 1.044 nan 8.210 nan 0.000 0.530 163 T N 1.850 116.434 114.554 0.051 0.000 2.969 163 T HA 0.578 4.927 4.350 -0.001 0.000 0.250 163 T C 0.335 175.029 174.700 -0.009 0.000 1.021 163 T CA 0.057 62.172 62.100 0.025 0.000 1.003 163 T CB 0.574 69.461 68.868 0.032 0.000 1.040 163 T HN 0.676 nan 8.240 nan 0.000 0.492 164 A N 0.368 123.163 122.820 -0.043 0.000 2.590 164 A HA 0.677 4.996 4.320 -0.001 0.000 0.294 164 A C -1.679 175.830 177.584 -0.124 0.000 1.046 164 A CA -1.107 50.889 52.037 -0.068 0.000 0.684 164 A CB 1.252 20.213 19.000 -0.065 0.000 1.279 164 A HN 0.196 nan 8.150 nan 0.000 0.415 165 K N 0.601 120.932 120.400 -0.116 0.000 2.400 165 K HA 0.562 4.881 4.320 -0.001 0.000 0.246 165 K C 0.010 176.534 176.600 -0.126 0.000 0.995 165 K CA -0.823 55.373 56.287 -0.152 0.000 0.840 165 K CB 1.765 34.196 32.500 -0.115 0.000 1.293 165 K HN 0.912 nan 8.250 nan 0.000 0.445 166 N N 0.654 119.270 118.700 -0.140 0.000 2.740 166 N HA -0.167 4.573 4.740 -0.001 0.000 0.248 166 N C -1.145 174.301 175.510 -0.108 0.000 1.062 166 N CA -0.188 52.795 53.050 -0.111 0.000 0.704 166 N CB -0.446 37.992 38.487 -0.081 0.000 0.968 166 N HN 0.184 nan 8.380 nan 0.000 0.547 167 V N 1.183 121.019 119.914 -0.131 0.000 2.607 167 V HA 0.268 4.387 4.120 -0.001 0.000 0.289 167 V C 0.907 176.925 176.094 -0.127 0.000 1.053 167 V CA 0.051 62.279 62.300 -0.121 0.000 0.996 167 V CB 1.708 33.452 31.823 -0.131 0.000 0.995 167 V HN 0.171 nan 8.190 nan 0.000 0.476 168 T N 4.158 118.638 114.554 -0.123 0.000 2.767 168 T HA 0.639 4.988 4.350 -0.001 0.000 0.284 168 T C 0.037 174.621 174.700 -0.194 0.000 0.973 168 T CA -0.201 61.810 62.100 -0.148 0.000 0.996 168 T CB 1.334 70.128 68.868 -0.122 0.000 0.927 168 T HN 0.927 nan 8.240 nan 0.000 0.456 169 A N 3.784 126.421 122.820 -0.306 0.000 2.317 169 A HA 0.628 4.947 4.320 -0.001 0.000 0.327 169 A C 0.023 177.289 177.584 -0.530 0.000 1.178 169 A CA -0.874 50.880 52.037 -0.473 0.000 0.817 169 A CB 0.465 18.955 19.000 -0.849 0.000 1.189 169 A HN 0.726 nan 8.150 nan 0.000 0.489 170 N N 2.234 120.723 118.700 -0.352 0.000 2.699 170 N HA 0.298 5.037 4.740 -0.001 0.000 0.232 170 N C -1.171 174.276 175.510 -0.104 0.000 1.027 170 N CA 0.118 53.043 53.050 -0.208 0.000 0.920 170 N CB 0.458 38.884 38.487 -0.100 0.000 1.148 170 N HN 0.572 nan 8.380 nan 0.000 0.509 174 E N 0.292 120.565 120.200 0.122 0.000 2.358 174 E HA 0.415 4.764 4.350 -0.001 0.000 0.195 174 E C 0.941 177.523 176.600 -0.031 0.000 1.010 174 E CA 1.160 57.596 56.400 0.060 0.000 0.856 174 E CB 0.303 30.063 29.700 0.101 0.000 0.795 174 E HN 1.198 nan 8.360 nan 0.000 0.504 175 G N -0.593 108.187 108.800 -0.034 0.000 2.347 175 G HA2 0.354 4.313 3.960 -0.001 0.000 0.321 175 G HA3 0.354 4.313 3.960 -0.001 0.000 0.321 175 G C -1.206 173.624 174.900 -0.118 0.000 1.412 175 G CA -0.699 44.346 45.100 -0.091 0.000 0.990 175 G HN 0.237 nan 8.290 nan 0.000 0.637 176 A N -0.837 121.903 122.820 -0.134 0.000 2.351 176 A HA 0.761 5.080 4.320 -0.001 0.000 0.257 176 A C 0.126 177.596 177.584 -0.190 0.000 1.087 176 A CA -0.165 51.767 52.037 -0.176 0.000 0.798 176 A CB 1.135 20.054 19.000 -0.136 0.000 1.033 176 A HN 1.768 nan 8.150 nan 0.000 0.488 177 V N 3.250 123.028 119.914 -0.228 0.000 2.483 177 V HA 0.405 4.524 4.120 -0.001 0.000 0.297 177 V C 0.031 176.042 176.094 -0.137 0.000 1.027 177 V CA -0.601 61.619 62.300 -0.132 0.000 0.855 177 V CB 1.484 33.294 31.823 -0.021 0.000 0.995 177 V HN 0.984 nan 8.190 nan 0.000 0.424 178 R N 2.483 122.931 120.500 -0.087 0.000 2.720 178 R HA 0.638 4.977 4.340 -0.001 0.000 0.272 178 R C 0.992 177.250 176.300 -0.069 0.000 0.991 178 R CA -0.038 56.011 56.100 -0.085 0.000 1.010 178 R CB 1.627 31.884 30.300 -0.071 0.000 1.141 178 R HN 1.063 nan 8.270 nan 0.000 0.494 179 G N 1.152 109.902 108.800 -0.084 0.000 2.147 179 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.244 179 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.244 179 G C 0.032 174.859 174.900 -0.121 0.000 1.005 179 G CA -0.100 44.948 45.100 -0.087 0.000 0.713 179 G HN 0.353 nan 8.290 nan 0.000 0.515 180 L N 0.621 121.756 121.223 -0.146 0.000 2.436 180 L HA 0.492 4.832 4.340 -0.001 0.000 0.265 180 L C 0.925 177.583 176.870 -0.354 0.000 1.168 180 L CA -0.272 54.436 54.840 -0.221 0.000 0.815 180 L CB 0.969 42.931 42.059 -0.163 0.000 1.109 180 L HN 0.128 nan 8.230 nan 0.000 0.462 181 T N 1.615 115.772 114.554 -0.660 0.000 2.875 181 T HA 0.246 4.595 4.350 -0.001 0.000 0.284 181 T C -0.369 173.851 174.700 -0.800 0.000 0.995 181 T CA -0.441 61.166 62.100 -0.822 0.000 1.060 181 T CB 1.522 69.604 68.868 -1.310 0.000 0.967 181 T HN 0.488 nan 8.240 nan 0.000 0.476 182 Q N 1.252 120.791 119.800 -0.436 0.000 2.307 182 Q HA 0.618 4.957 4.340 -0.001 0.000 0.262 182 Q C -0.371 175.582 176.000 -0.079 0.000 0.961 182 Q CA -0.690 54.980 55.803 -0.223 0.000 0.882 182 Q CB 1.090 29.761 28.738 -0.112 0.000 1.264 182 Q HN 0.879 nan 8.270 nan 0.000 0.446 183 G N 1.807 110.649 108.800 0.070 0.000 2.685 183 G HA2 0.299 4.259 3.960 -0.001 0.000 0.298 183 G HA3 0.299 4.259 3.960 -0.001 0.000 0.298 183 G C -0.367 174.703 174.900 0.283 0.000 1.277 183 G CA -0.778 44.495 45.100 0.288 0.000 0.986 183 G HN 0.803 nan 8.290 nan 0.000 0.487 184 N N -1.078 117.771 118.700 0.249 0.000 2.235 184 N HA 0.367 5.107 4.740 -0.001 0.000 0.231 184 N C 0.624 176.219 175.510 0.141 0.000 1.177 184 N CA 0.162 53.314 53.050 0.170 0.000 0.874 184 N CB 0.583 39.134 38.487 0.106 0.000 1.097 184 N HN 0.611 nan 8.380 nan 0.000 0.518 190 A N 0.328 123.169 122.820 0.034 0.000 2.599 190 A HA 1.045 5.365 4.320 -0.001 0.000 0.290 190 A C -0.407 177.200 177.584 0.039 0.000 1.101 190 A CA 0.150 52.207 52.037 0.033 0.000 0.674 190 A CB 1.060 20.125 19.000 0.107 0.000 1.277 190 A HN 2.901 nan 8.150 nan 0.000 0.419 191 G N -0.423 108.394 108.800 0.029 0.000 2.694 191 G HA2 0.584 4.543 3.960 -0.001 0.000 0.290 191 G HA3 0.584 4.543 3.960 -0.001 0.000 0.290 191 G C -1.064 173.848 174.900 0.020 0.000 1.386 191 G CA -0.976 44.136 45.100 0.021 0.000 0.872 191 G HN 0.765 nan 8.290 nan 0.000 0.475 192 R N -0.261 120.246 120.500 0.011 0.000 2.486 192 R HA 0.356 4.695 4.340 -0.001 0.000 0.303 192 R C 1.314 177.608 176.300 -0.011 0.000 0.958 192 R CA 1.768 57.870 56.100 0.002 0.000 1.077 192 R CB 0.343 30.639 30.300 -0.007 0.000 0.921 192 R HN 1.342 nan 8.270 nan 0.000 0.406 193 G N 2.568 111.359 108.800 -0.015 0.000 2.284 193 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.201 193 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.201 193 G C 0.474 175.347 174.900 -0.044 0.000 0.998 193 G CA -0.063 45.009 45.100 -0.047 0.000 0.651 193 G HN 0.595 nan 8.290 nan 0.000 0.489 194 D N 1.320 121.716 120.400 -0.007 0.000 2.347 194 D HA 0.180 4.820 4.640 -0.001 0.000 0.213 194 D C 1.395 177.722 176.300 0.044 0.000 0.985 194 D CA 0.770 54.773 54.000 0.005 0.000 0.879 194 D CB 0.053 40.864 40.800 0.018 0.000 0.919 194 D HN 0.365 nan 8.370 nan 0.000 0.526 195 S N -0.475 115.261 115.700 0.060 0.000 2.573 195 S HA 0.261 4.730 4.470 -0.001 0.000 0.297 195 S C 1.602 176.222 174.600 0.033 0.000 1.280 195 S CA 0.799 59.050 58.200 0.084 0.000 1.061 195 S CB 0.851 64.078 63.200 0.045 0.000 0.812 195 S HN 0.475 nan 8.310 nan 0.000 0.500 196 G N 2.224 111.081 108.800 0.094 0.000 2.253 196 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.251 196 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.251 196 G C 0.451 175.419 174.900 0.112 0.000 0.998 196 G CA -0.026 45.152 45.100 0.129 0.000 0.621 196 G HN 1.156 nan 8.290 nan 0.000 0.524 197 G N 0.360 109.203 108.800 0.072 0.000 2.636 197 G HA2 0.517 4.477 3.960 -0.001 0.000 0.246 197 G HA3 0.517 4.477 3.960 -0.001 0.000 0.246 197 G C 0.510 175.387 174.900 -0.039 0.000 1.216 197 G CA 0.788 45.868 45.100 -0.032 0.000 0.854 197 G HN 1.149 nan 8.290 nan 0.000 0.572 198 S N -0.507 115.038 115.700 -0.259 0.000 2.549 198 S HA 0.191 4.660 4.470 -0.001 0.000 0.283 198 S C -1.091 173.461 174.600 -0.081 0.000 1.320 198 S CA -0.029 57.951 58.200 -0.366 0.000 1.058 198 S CB 0.695 63.530 63.200 -0.608 0.000 0.882 198 S HN 0.470 nan 8.310 nan 0.000 0.498 199 W N 2.440 123.694 121.300 -0.076 0.000 2.417 199 W HA 0.746 5.405 4.660 -0.001 0.000 0.315 199 W C 0.147 176.648 176.519 -0.031 0.000 1.045 199 W CA -0.465 56.748 57.345 -0.220 0.000 1.221 199 W CB 0.767 29.793 29.460 -0.723 0.000 1.309 199 W HN 0.609 nan 8.180 nan 0.000 0.453 200 I N 1.209 121.856 120.570 0.129 0.000 3.848 200 I HA 0.283 4.452 4.170 -0.001 0.000 0.280 200 I C 1.133 177.304 176.117 0.090 0.000 1.127 200 I CA -0.445 60.950 61.300 0.158 0.000 1.295 200 I CB 1.073 39.218 38.000 0.242 0.000 1.270 200 I HN 0.253 nan 8.210 nan 0.000 0.418 201 S N 0.965 116.717 115.700 0.087 0.000 2.483 201 S HA 0.427 4.896 4.470 -0.001 0.000 0.221 201 S C 0.819 175.458 174.600 0.065 0.000 1.030 201 S CA 0.207 58.462 58.200 0.091 0.000 0.925 201 S CB -0.106 63.141 63.200 0.079 0.000 0.795 201 S HN 0.669 nan 8.310 nan 0.000 0.511 208 Q N 1.278 121.092 119.800 0.024 0.000 2.322 208 Q HA 0.620 4.959 4.340 -0.001 0.000 0.256 208 Q C 0.273 176.263 176.000 -0.017 0.000 0.960 208 Q CA -0.236 55.563 55.803 -0.008 0.000 0.934 208 Q CB 1.722 30.465 28.738 0.008 0.000 1.200 208 Q HN 0.404 nan 8.270 nan 0.000 0.435 209 A N 3.342 126.085 122.820 -0.128 0.000 2.451 209 A HA 0.124 4.443 4.320 -0.001 0.000 0.266 209 A C 0.798 178.298 177.584 -0.140 0.000 1.119 209 A CA -0.093 51.782 52.037 -0.270 0.000 0.786 209 A CB 0.364 18.821 19.000 -0.905 0.000 1.061 209 A HN 0.591 nan 8.150 nan 0.000 0.503 210 Q N 1.633 121.435 119.800 0.003 0.000 2.304 210 Q HA 0.304 4.643 4.340 -0.001 0.000 0.204 210 Q C 0.967 177.033 176.000 0.110 0.000 0.936 210 Q CA 1.281 57.109 55.803 0.043 0.000 0.878 210 Q CB 0.470 29.166 28.738 -0.069 0.000 0.983 210 Q HN 1.117 nan 8.270 nan 0.000 0.516 211 G N -0.190 108.689 108.800 0.131 0.000 2.323 211 G HA2 0.364 4.323 3.960 -0.001 0.000 0.291 211 G HA3 0.364 4.323 3.960 -0.001 0.000 0.291 211 G C -1.616 173.503 174.900 0.366 0.000 1.278 211 G CA -0.219 45.056 45.100 0.293 0.000 0.860 211 G HN 0.138 nan 8.290 nan 0.000 0.504 212 V N -2.557 117.566 119.914 0.349 0.000 2.628 212 V HA 0.821 4.940 4.120 -0.001 0.000 0.306 212 V C 0.428 176.726 176.094 0.340 0.000 1.045 212 V CA -0.948 61.555 62.300 0.338 0.000 0.905 212 V CB 1.552 33.549 31.823 0.290 0.000 0.997 212 V HN 1.134 nan 8.190 nan 0.000 0.436 213 M N 3.927 123.795 119.600 0.447 0.000 2.338 213 M HA 0.169 4.649 4.480 -0.001 0.000 0.360 213 M C 1.058 177.563 176.300 0.342 0.000 1.547 213 M CA 1.318 56.910 55.300 0.486 0.000 1.001 213 M CB 0.689 33.562 32.600 0.455 0.000 2.008 213 M HN 1.101 nan 8.290 nan 0.000 0.464 214 S N 2.719 118.619 115.700 0.332 0.000 2.694 214 S HA 0.673 5.143 4.470 -0.001 0.000 0.225 214 S C 0.471 175.253 174.600 0.303 0.000 1.012 214 S CA 0.375 58.788 58.200 0.355 0.000 0.896 214 S CB 0.017 63.429 63.200 0.354 0.000 0.838 214 S HN 0.940 nan 8.310 nan 0.000 0.604 215 G N -1.446 107.528 108.800 0.291 0.000 2.606 215 G HA2 0.582 4.542 3.960 -0.001 0.000 0.300 215 G HA3 0.582 4.542 3.960 -0.001 0.000 0.300 215 G C -0.694 174.346 174.900 0.233 0.000 1.360 215 G CA -0.087 45.146 45.100 0.221 0.000 0.783 215 G HN 0.951 nan 8.290 nan 0.000 0.484 216 G N -0.882 108.034 108.800 0.193 0.000 2.523 216 G HA2 0.488 4.447 3.960 -0.001 0.000 0.291 216 G HA3 0.488 4.447 3.960 -0.001 0.000 0.291 216 G C -1.217 173.757 174.900 0.123 0.000 1.450 216 G CA -0.484 44.712 45.100 0.160 0.000 0.790 216 G HN 1.186 nan 8.290 nan 0.000 0.496 217 N N 0.923 119.683 118.700 0.099 0.000 2.968 217 N HA 0.218 4.958 4.740 -0.001 0.000 0.271 217 N C 0.154 175.701 175.510 0.061 0.000 1.174 217 N CA -0.300 52.795 53.050 0.074 0.000 1.096 217 N CB 1.274 39.797 38.487 0.060 0.000 1.403 217 N HN 0.353 nan 8.380 nan 0.000 0.522 218 V N 2.103 122.052 119.914 0.058 0.000 3.441 218 V HA 0.000 4.119 4.120 -0.001 0.000 0.300 218 V C 1.380 177.495 176.094 0.034 0.000 1.091 218 V CA -0.248 62.078 62.300 0.044 0.000 1.099 218 V CB 0.226 32.073 31.823 0.039 0.000 1.138 218 V HN 0.860 nan 8.190 nan 0.000 0.471 219 N N 1.123 119.832 118.700 0.016 0.000 2.294 219 N HA -0.155 4.584 4.740 -0.001 0.000 0.218 219 N C 0.876 176.403 175.510 0.028 0.000 1.183 219 N CA 1.532 54.596 53.050 0.022 0.000 0.830 219 N CB -0.739 37.756 38.487 0.013 0.000 0.841 219 N HN 0.823 nan 8.380 nan 0.000 0.340 220 c N -4.740 113.872 118.600 0.020 0.000 5.951 220 c HA -0.021 4.548 4.570 -0.001 0.000 0.250 220 c C 1.291 175.388 174.090 0.012 0.000 1.686 220 c CA 0.295 56.631 56.329 0.012 0.000 1.478 220 c CB -2.182 40.330 42.510 0.003 0.000 2.577 220 c HN 1.031 nan 8.230 nan 0.000 0.575 221 G N 0.650 109.458 108.800 0.013 0.000 3.882 221 G HA2 0.458 4.417 3.960 -0.001 0.000 0.283 221 G HA3 0.458 4.417 3.960 -0.001 0.000 0.283 221 G C 0.849 175.758 174.900 0.014 0.000 1.283 221 G CA 1.284 46.391 45.100 0.012 0.000 1.402 221 G HN 1.684 nan 8.290 nan 0.000 0.618 222 S N -0.444 115.275 115.700 0.032 0.000 2.474 222 S HA -0.444 4.025 4.470 -0.001 0.000 0.267 222 S C 1.433 176.051 174.600 0.029 0.000 1.360 222 S CA 2.267 60.484 58.200 0.029 0.000 1.530 222 S CB -0.928 62.285 63.200 0.022 0.000 2.034 222 S HN 0.573 nan 8.310 nan 0.000 0.755 223 Q N 0.394 120.213 119.800 0.030 0.000 2.282 223 Q HA 0.265 4.604 4.340 -0.001 0.000 0.206 223 Q C 0.375 176.398 176.000 0.038 0.000 0.878 223 Q CA -0.182 55.639 55.803 0.030 0.000 0.944 223 Q CB 0.468 29.221 28.738 0.026 0.000 1.100 223 Q HN 0.609 nan 8.270 nan 0.000 0.509 224 R N 0.424 120.954 120.500 0.049 0.000 2.404 224 R HA 0.382 4.721 4.340 -0.001 0.000 0.291 224 R C -0.407 175.937 176.300 0.074 0.000 1.025 224 R CA -0.114 56.025 56.100 0.065 0.000 0.991 224 R CB 1.531 31.878 30.300 0.078 0.000 1.053 224 R HN -0.160 nan 8.270 nan 0.000 0.479 225 S N 1.200 116.949 115.700 0.081 0.000 2.774 225 S HA 0.323 4.792 4.470 -0.001 0.000 0.297 225 S C -1.229 173.442 174.600 0.118 0.000 1.143 225 S CA -0.542 57.705 58.200 0.078 0.000 1.090 225 S CB 0.873 64.103 63.200 0.050 0.000 1.019 225 S HN 0.513 nan 8.310 nan 0.000 0.482 226 S N 5.115 120.915 115.700 0.167 0.000 2.552 226 S HA 0.614 5.083 4.470 -0.001 0.000 0.314 226 S C -0.821 173.877 174.600 0.163 0.000 1.099 226 S CA -0.632 57.723 58.200 0.258 0.000 1.070 226 S CB 0.860 64.320 63.200 0.433 0.000 0.998 226 S HN 0.714 nan 8.310 nan 0.000 0.474 227 L N 4.299 125.590 121.223 0.113 0.000 2.346 227 L HA 0.747 5.086 4.340 -0.001 0.000 0.276 227 L C -0.768 176.096 176.870 -0.010 0.000 1.006 227 L CA -0.949 53.861 54.840 -0.049 0.000 0.817 227 L CB 1.063 43.123 42.059 0.003 0.000 1.272 227 L HN 0.687 nan 8.230 nan 0.000 0.421 228 F N -0.556 119.166 119.950 -0.380 0.000 2.563 228 F HA 0.702 5.228 4.527 -0.001 0.000 0.316 228 F C -0.312 175.382 175.800 -0.176 0.000 1.076 228 F CA -1.253 56.520 58.000 -0.378 0.000 0.921 228 F CB 1.376 39.779 39.000 -0.994 0.000 1.209 228 F HN 0.383 nan 8.300 nan 0.000 0.462 229 E N 2.432 122.760 120.200 0.214 0.000 2.259 229 E HA 0.292 4.641 4.350 -0.001 0.000 0.281 229 E C -0.570 176.198 176.600 0.280 0.000 1.037 229 E CA -0.325 56.182 56.400 0.179 0.000 0.854 229 E CB 0.653 30.485 29.700 0.220 0.000 1.051 229 E HN 0.649 nan 8.360 nan 0.000 0.409 230 R N 3.688 124.292 120.500 0.173 0.000 2.585 230 R HA -0.004 4.335 4.340 -0.001 0.000 0.275 230 R C 0.940 177.350 176.300 0.184 0.000 1.018 230 R CA -0.265 55.958 56.100 0.205 0.000 1.072 230 R CB 0.333 30.683 30.300 0.084 0.000 0.953 230 R HN 0.630 nan 8.270 nan 0.000 0.419 231 L N 3.481 124.812 121.223 0.180 0.000 2.072 231 L HA -0.155 4.185 4.340 -0.001 0.000 0.205 231 L C 1.906 178.817 176.870 0.068 0.000 1.079 231 L CA 1.785 56.703 54.840 0.130 0.000 0.752 231 L CB -0.320 41.772 42.059 0.055 0.000 0.906 231 L HN 0.623 nan 8.230 nan 0.000 0.436 232 Q N 0.101 119.925 119.800 0.040 0.000 2.077 232 Q HA -0.175 4.165 4.340 -0.001 0.000 0.206 232 Q C -0.498 175.501 176.000 -0.000 0.000 0.989 232 Q CA 2.433 58.241 55.803 0.009 0.000 0.853 232 Q CB -1.269 27.471 28.738 0.004 0.000 0.907 232 Q HN 0.494 nan 8.270 nan 0.000 0.418 233 P HA -0.168 nan 4.420 nan 0.000 0.220 233 P C 1.051 178.319 177.300 -0.054 0.000 1.148 233 P CA 1.297 64.381 63.100 -0.027 0.000 0.803 233 P CB -0.078 31.611 31.700 -0.017 0.000 0.782 234 I N -0.686 119.886 120.570 0.002 0.000 2.286 234 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 234 I C 2.702 178.826 176.117 0.013 0.000 1.104 234 I CA 1.033 62.350 61.300 0.029 0.000 1.397 234 I CB -0.691 37.421 38.000 0.187 0.000 1.072 234 I HN -0.157 nan 8.210 nan 0.000 0.417 235 L N 0.604 121.835 121.223 0.014 0.000 2.046 235 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 235 L C 2.815 179.654 176.870 -0.052 0.000 1.077 235 L CA 1.868 56.699 54.840 -0.015 0.000 0.747 235 L CB -0.684 41.361 42.059 -0.023 0.000 0.896 235 L HN 0.380 nan 8.230 nan 0.000 0.432 236 S N -1.180 114.481 115.700 -0.065 0.000 2.406 236 S HA -0.215 4.255 4.470 -0.001 0.000 0.224 236 S C 1.909 176.442 174.600 -0.112 0.000 1.030 236 S CA 0.682 58.839 58.200 -0.072 0.000 0.958 236 S CB -0.291 62.874 63.200 -0.059 0.000 0.811 236 S HN 0.429 nan 8.310 nan 0.000 0.489 237 Q N -0.048 119.632 119.800 -0.199 0.000 2.135 237 Q HA -0.132 4.207 4.340 -0.001 0.000 0.204 237 Q C 0.800 176.597 176.000 -0.337 0.000 0.981 237 Q CA 1.533 57.133 55.803 -0.338 0.000 0.856 237 Q CB -0.171 28.222 28.738 -0.575 0.000 0.902 237 Q HN 0.746 nan 8.270 nan 0.000 0.425 238 Y N -1.080 119.187 120.300 -0.054 0.000 2.485 238 Y HA 0.345 4.894 4.550 -0.000 0.000 0.260 238 Y C 1.049 176.829 175.900 -0.200 0.000 1.173 238 Y CA 0.044 58.071 58.100 -0.122 0.000 1.252 238 Y CB 0.694 39.001 38.460 -0.255 0.000 1.123 238 Y HN 0.220 nan 8.280 nan 0.000 0.524 239 G N 1.292 110.069 108.800 -0.039 0.000 2.295 239 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.287 239 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.287 239 G C -0.238 174.583 174.900 -0.131 0.000 1.055 239 G CA 0.145 45.203 45.100 -0.070 0.000 0.922 239 G HN 0.303 nan 8.290 nan 0.000 0.503 240 L N -0.226 120.907 121.223 -0.150 0.000 2.344 240 L HA 0.750 5.089 4.340 -0.001 0.000 0.272 240 L C 0.469 177.275 176.870 -0.107 0.000 1.035 240 L CA -0.844 53.879 54.840 -0.195 0.000 0.807 240 L CB 2.040 43.961 42.059 -0.230 0.000 1.237 240 L HN 0.145 nan 8.230 nan 0.000 0.442 241 S N 1.730 117.376 115.700 -0.089 0.000 2.500 241 S HA 0.484 4.953 4.470 -0.001 0.000 0.301 241 S C -0.711 173.868 174.600 -0.035 0.000 1.092 241 S CA -0.565 57.603 58.200 -0.054 0.000 1.030 241 S CB 1.930 65.104 63.200 -0.044 0.000 1.031 241 S HN 0.309 nan 8.310 nan 0.000 0.483 242 L N 3.601 124.804 121.223 -0.033 0.000 2.416 242 L HA 0.313 4.652 4.340 -0.001 0.000 0.272 242 L C -0.531 176.337 176.870 -0.004 0.000 1.161 242 L CA 0.237 55.063 54.840 -0.023 0.000 0.845 242 L CB 0.563 42.578 42.059 -0.075 0.000 1.119 242 L HN 0.470 nan 8.230 nan 0.000 0.464 243 V N 4.747 124.678 119.914 0.028 0.000 2.455 243 V HA 0.392 4.511 4.120 -0.001 0.000 0.273 243 V C 0.539 176.649 176.094 0.028 0.000 1.045 243 V CA -0.049 62.271 62.300 0.033 0.000 0.976 243 V CB 0.625 32.483 31.823 0.058 0.000 0.993 243 V HN 0.996 nan 8.190 nan 0.000 0.475 244 T N 2.194 116.756 114.554 0.014 0.000 2.926 244 T HA 0.935 5.284 4.350 -0.001 0.000 0.289 244 T C -0.050 174.658 174.700 0.014 0.000 1.054 244 T CA -0.272 61.835 62.100 0.011 0.000 1.015 244 T CB 2.280 71.145 68.868 -0.005 0.000 1.167 244 T HN 0.917 nan 8.240 nan 0.000 0.526 245 G N 0.000 108.808 108.800 0.014 0.000 5.446 245 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 245 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 245 G CA 0.000 45.107 45.100 0.012 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925