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 1gbf_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 GLNVNcGSQR 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 0.000 175.493 175.510 -0.029 0.000 1.280 15 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 15 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 16 I N 2.182 122.738 120.570 -0.023 0.000 2.297 16 I HA 0.442 4.611 4.170 -0.001 0.000 0.291 16 I C -0.092 175.990 176.117 -0.059 0.000 1.033 16 I CA -0.618 60.647 61.300 -0.060 0.000 1.253 16 I CB 0.672 38.672 38.000 -0.000 0.000 1.396 16 I HN 0.173 nan 8.210 nan 0.000 0.476 17 V N 4.884 124.737 119.914 -0.103 0.000 2.656 17 V HA 0.602 4.721 4.120 -0.001 0.000 0.307 17 V C 0.665 176.671 176.094 -0.147 0.000 1.051 17 V CA -0.857 61.390 62.300 -0.088 0.000 0.893 17 V CB 2.227 34.008 31.823 -0.071 0.000 0.999 17 V HN 0.876 nan 8.190 nan 0.000 0.426 18 G N 2.126 110.836 108.800 -0.150 0.000 2.380 18 G HA2 0.520 4.479 3.960 -0.001 0.000 0.242 18 G HA3 0.520 4.479 3.960 -0.001 0.000 0.242 18 G C 0.409 175.195 174.900 -0.190 0.000 1.298 18 G CA 0.883 45.831 45.100 -0.252 0.000 0.878 18 G HN 1.703 nan 8.290 nan 0.000 0.542 32 E N 2.607 122.789 120.200 -0.030 0.000 2.373 32 E HA 0.434 4.784 4.350 -0.001 0.000 0.267 32 E C -1.810 174.827 176.600 0.061 0.000 1.032 32 E CA -0.265 56.120 56.400 -0.025 0.000 0.889 32 E CB 0.982 30.653 29.700 -0.049 0.000 0.984 32 E HN 0.565 nan 8.360 nan 0.000 0.425 33 Y N 0.094 120.354 120.300 -0.067 0.000 2.571 33 Y HA 0.510 5.059 4.550 -0.002 0.000 0.341 33 Y C -1.127 174.769 175.900 -0.006 0.000 1.076 33 Y CA -1.108 56.973 58.100 -0.031 0.000 1.029 33 Y CB 0.864 39.316 38.460 -0.013 0.000 1.308 33 Y HN 0.394 nan 8.280 nan 0.000 0.461 34 S N 1.784 117.488 115.700 0.005 0.000 2.681 34 S HA 0.833 5.303 4.470 -0.001 0.000 0.299 34 S C -1.150 173.477 174.600 0.045 0.000 1.113 34 S CA -0.679 57.474 58.200 -0.078 0.000 1.013 34 S CB 1.773 64.958 63.200 -0.025 0.000 1.076 34 S HN 0.560 nan 8.310 nan 0.000 0.534 35 I N 2.360 122.919 120.570 -0.017 0.000 2.418 35 I HA 0.450 4.620 4.170 -0.001 0.000 0.287 35 I C -0.073 176.052 176.117 0.014 0.000 1.008 35 I CA -0.070 61.255 61.300 0.042 0.000 1.104 35 I CB 0.784 38.796 38.000 0.020 0.000 1.264 35 I HN 0.728 nan 8.210 nan 0.000 0.438 39 A N -0.365 122.443 122.820 -0.020 0.000 1.761 39 A HA 0.495 4.815 4.320 -0.001 0.000 0.168 39 A C 0.551 178.109 177.584 -0.043 0.000 1.884 39 A CA 0.383 52.404 52.037 -0.026 0.000 1.217 39 A CB -0.103 18.886 19.000 -0.019 0.000 0.934 39 A HN 0.028 nan 8.150 nan 0.000 0.682 40 S N 0.137 115.804 115.700 -0.055 0.000 2.614 40 S HA 0.618 5.088 4.470 -0.001 0.000 0.265 40 S C -0.445 174.073 174.600 -0.138 0.000 1.303 40 S CA -0.052 58.098 58.200 -0.082 0.000 1.000 40 S CB 0.550 63.703 63.200 -0.078 0.000 0.935 40 S HN 0.368 nan 8.310 nan 0.000 0.551 41 L N 0.826 121.950 121.223 -0.166 0.000 2.346 41 L HA 0.625 4.964 4.340 -0.001 0.000 0.274 41 L C -0.515 176.162 176.870 -0.323 0.000 1.007 41 L CA -0.620 54.069 54.840 -0.253 0.000 0.818 41 L CB 1.622 43.581 42.059 -0.168 0.000 1.284 41 L HN 0.652 nan 8.230 nan 0.000 0.424 42 c N -0.005 118.249 118.600 -0.577 0.000 3.308 42 c HA 0.764 5.333 4.570 -0.001 0.000 0.360 42 c C 0.614 174.483 174.090 -0.367 0.000 1.695 42 c CA -0.153 55.905 56.329 -0.452 0.000 1.366 42 c CB 2.351 44.590 42.510 -0.451 0.000 2.121 42 c HN 0.976 nan 8.230 nan 0.000 0.442 43 S N -0.872 114.796 115.700 -0.053 0.000 4.302 43 S HA 0.765 5.234 4.470 -0.001 0.000 0.218 43 S C 0.637 175.348 174.600 0.185 0.000 1.068 43 S CA 0.404 58.634 58.200 0.050 0.000 1.744 43 S CB 0.702 63.890 63.200 -0.019 0.000 0.931 43 S HN 1.039 nan 8.310 nan 0.000 0.734 44 G N -0.314 108.413 108.800 -0.122 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 -1.131 173.340 174.900 -0.715 0.000 1.415 44 G CA -0.074 44.853 45.100 -0.289 0.000 0.686 44 G HN 0.387 nan 8.290 nan 0.000 0.677 45 F N 1.043 121.079 119.950 0.143 0.000 2.608 45 F HA 0.596 5.122 4.527 -0.000 0.000 0.309 45 F C 0.030 175.921 175.800 0.151 0.000 1.103 45 F CA -0.855 57.212 58.000 0.112 0.000 0.954 45 F CB 2.348 41.409 39.000 0.101 0.000 1.267 45 F HN -0.004 nan 8.300 nan 0.000 0.444 46 S N 2.046 117.916 115.700 0.284 0.000 2.533 46 S HA 0.567 5.036 4.470 -0.001 0.000 0.282 46 S C -0.229 174.491 174.600 0.200 0.000 1.304 46 S CA -0.510 57.824 58.200 0.224 0.000 1.063 46 S CB 0.589 63.877 63.200 0.148 0.000 0.881 46 S HN 0.558 nan 8.310 nan 0.000 0.493 47 V N -0.246 119.766 119.914 0.162 0.000 3.182 47 V HA 0.840 4.959 4.120 -0.001 0.000 0.308 47 V C 0.833 176.950 176.094 0.037 0.000 1.240 47 V CA -0.688 61.659 62.300 0.077 0.000 1.063 47 V CB 0.954 32.799 31.823 0.038 0.000 1.076 47 V HN 0.741 nan 8.190 nan 0.000 0.446 48 A N -0.080 122.750 122.820 0.017 0.000 2.255 48 A HA 0.028 4.348 4.320 -0.001 0.000 0.218 48 A C 1.082 178.690 177.584 0.040 0.000 1.175 48 A CA 1.811 53.863 52.037 0.025 0.000 0.682 48 A CB -1.242 17.772 19.000 0.025 0.000 0.784 48 A HN 1.033 nan 8.150 nan 0.000 0.482 49 T N 1.258 115.845 114.554 0.056 0.000 2.856 49 T HA 0.372 4.722 4.350 -0.001 0.000 0.292 49 T C 0.025 174.787 174.700 0.104 0.000 0.980 49 T CA -0.307 61.852 62.100 0.099 0.000 1.091 49 T CB 1.074 70.047 68.868 0.175 0.000 0.936 49 T HN 0.371 nan 8.240 nan 0.000 0.503 50 K N 1.529 121.996 120.400 0.113 0.000 2.144 50 K HA 0.671 4.990 4.320 -0.001 0.000 0.270 50 K C 0.415 177.127 176.600 0.187 0.000 1.005 50 K CA -0.714 55.644 56.287 0.118 0.000 0.932 50 K CB 1.397 33.953 32.500 0.093 0.000 1.021 50 K HN 0.776 nan 8.250 nan 0.000 0.462 51 G N 1.348 110.272 108.800 0.207 0.000 2.600 51 G HA2 0.629 4.589 3.960 -0.001 0.000 0.293 51 G HA3 0.629 4.589 3.960 -0.001 0.000 0.293 51 G C -1.827 173.230 174.900 0.261 0.000 1.408 51 G CA -0.873 44.380 45.100 0.254 0.000 0.782 51 G HN 0.492 nan 8.290 nan 0.000 0.482 52 F N -0.529 119.515 119.950 0.157 0.000 2.588 52 F HA 0.764 5.289 4.527 -0.002 0.000 0.310 52 F C -0.173 175.720 175.800 0.156 0.000 1.082 52 F CA -1.673 56.392 58.000 0.109 0.000 0.929 52 F CB 1.351 40.347 39.000 -0.006 0.000 1.254 52 F HN 0.580 nan 8.300 nan 0.000 0.455 53 V N 0.068 120.228 119.914 0.410 0.000 2.732 53 V HA 0.844 4.964 4.120 -0.001 0.000 0.297 53 V C -0.134 176.203 176.094 0.405 0.000 1.060 53 V CA 0.245 62.760 62.300 0.358 0.000 1.038 53 V CB 0.791 32.837 31.823 0.371 0.000 1.003 53 V HN 1.211 nan 8.190 nan 0.000 0.481 54 T N 1.689 116.428 114.554 0.307 0.000 2.648 54 T HA 0.707 5.056 4.350 -0.001 0.000 0.304 54 T C -0.507 174.313 174.700 0.201 0.000 1.312 54 T CA 0.026 62.301 62.100 0.291 0.000 1.023 54 T CB 1.480 70.587 68.868 0.398 0.000 1.612 54 T HN 1.544 nan 8.240 nan 0.000 0.487 55 A N 0.101 122.989 122.820 0.114 0.000 2.354 55 A HA 0.600 4.919 4.320 -0.001 0.000 0.269 55 A C 1.491 179.043 177.584 -0.054 0.000 1.109 55 A CA 0.343 52.384 52.037 0.006 0.000 0.800 55 A CB 0.126 18.989 19.000 -0.228 0.000 1.045 55 A HN 1.047 nan 8.150 nan 0.000 0.489 56 G N 0.495 109.319 108.800 0.041 0.000 2.408 56 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 56 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 56 G C 1.215 176.071 174.900 -0.074 0.000 1.150 56 G CA 1.171 46.324 45.100 0.087 0.000 0.776 56 G HN 1.037 nan 8.290 nan 0.000 0.542 57 H N -0.757 118.058 119.070 -0.425 0.000 2.545 57 H HA 0.026 4.581 4.556 -0.001 0.000 0.282 57 H C 1.998 177.115 175.328 -0.353 0.000 1.020 57 H CA 0.966 56.501 56.048 -0.854 0.000 1.243 57 H CB -0.772 28.048 29.762 -1.570 0.000 1.377 57 H HN 0.287 nan 8.280 nan 0.000 0.581 58 c N 1.363 119.700 118.600 -0.438 0.000 2.446 58 c HA 0.091 4.661 4.570 -0.001 0.000 0.279 58 c C 1.378 175.426 174.090 -0.070 0.000 1.366 58 c CA -0.181 56.008 56.329 -0.233 0.000 1.763 58 c CB -0.367 42.051 42.510 -0.154 0.000 1.929 58 c HN 0.249 nan 8.230 nan 0.000 0.509 59 V N 1.931 121.824 119.914 -0.035 0.000 2.546 59 V HA 0.215 4.335 4.120 -0.001 0.000 0.284 59 V C 0.457 176.505 176.094 -0.078 0.000 1.050 59 V CA 0.324 62.576 62.300 -0.080 0.000 0.981 59 V CB 0.680 32.468 31.823 -0.059 0.000 0.990 59 V HN 0.691 nan 8.190 nan 0.000 0.474 60 N N 1.043 119.673 118.700 -0.116 0.000 2.900 60 N HA -0.187 4.553 4.740 -0.001 0.000 0.240 60 N C 0.422 175.887 175.510 -0.076 0.000 0.953 60 N CA 0.643 53.633 53.050 -0.101 0.000 0.950 60 N CB -0.717 37.728 38.487 -0.070 0.000 1.102 60 N HN 0.971 nan 8.380 nan 0.000 0.593 61 A N 0.437 123.218 122.820 -0.064 0.000 2.498 61 A HA 0.404 4.723 4.320 -0.001 0.000 0.239 61 A C 0.971 178.532 177.584 -0.038 0.000 1.068 61 A CA 0.574 52.589 52.037 -0.036 0.000 0.766 61 A CB 0.333 19.323 19.000 -0.016 0.000 1.003 61 A HN 0.218 nan 8.150 nan 0.000 0.497 65 R N 0.787 121.396 120.500 0.183 0.000 2.686 65 R HA 0.781 5.121 4.340 -0.001 0.000 0.286 65 R C -1.288 175.095 176.300 0.139 0.000 0.969 65 R CA -0.653 55.517 56.100 0.117 0.000 0.898 65 R CB 2.271 32.614 30.300 0.072 0.000 1.183 65 R HN 0.621 nan 8.270 nan 0.000 0.456 66 I N 2.170 122.793 120.570 0.090 0.000 2.439 66 I HA 0.367 4.536 4.170 -0.001 0.000 0.283 66 I C 0.460 176.598 176.117 0.035 0.000 1.023 66 I CA -0.190 61.151 61.300 0.069 0.000 1.100 66 I CB 1.890 39.917 38.000 0.044 0.000 1.238 66 I HN 0.890 nan 8.210 nan 0.000 0.445 82 A N 0.765 123.597 122.820 0.021 0.000 2.306 82 A HA 0.736 5.055 4.320 -0.001 0.000 0.314 82 A C 0.120 177.723 177.584 0.030 0.000 1.164 82 A CA -0.372 51.678 52.037 0.021 0.000 0.822 82 A CB 1.475 20.485 19.000 0.017 0.000 1.130 82 A HN 0.653 nan 8.150 nan 0.000 0.496 83 V N 3.243 123.172 119.914 0.024 0.000 2.485 83 V HA 0.127 4.246 4.120 -0.001 0.000 0.287 83 V C 1.378 177.487 176.094 0.026 0.000 1.022 83 V CA 0.824 63.139 62.300 0.025 0.000 1.067 83 V CB 0.790 32.620 31.823 0.012 0.000 0.967 83 V HN 0.967 nan 8.190 nan 0.000 0.479 84 V N 1.955 121.892 119.914 0.038 0.000 3.523 84 V HA 0.784 4.903 4.120 -0.001 0.000 0.255 84 V C 0.739 176.842 176.094 0.014 0.000 1.226 84 V CA 0.872 63.197 62.300 0.041 0.000 1.092 84 V CB 0.036 31.906 31.823 0.078 0.000 0.817 84 V HN 1.080 nan 8.190 nan 0.000 0.458 88 A N 1.018 123.377 122.820 -0.769 0.000 1.806 88 A HA 0.938 5.258 4.320 -0.001 0.000 0.193 88 A C 0.569 177.815 177.584 -0.564 0.000 1.883 88 A CA 1.103 52.648 52.037 -0.820 0.000 1.434 88 A CB 0.148 18.199 19.000 -1.582 0.000 1.505 88 A HN 1.920 nan 8.150 nan 0.000 0.364 89 A N -0.270 122.192 122.820 -0.598 0.000 2.612 89 A HA 0.816 5.135 4.320 -0.001 0.000 0.293 89 A C -1.068 176.416 177.584 -0.168 0.000 1.075 89 A CA -0.168 51.694 52.037 -0.291 0.000 0.680 89 A CB 1.151 19.953 19.000 -0.330 0.000 1.279 89 A HN 1.317 nan 8.150 nan 0.000 0.411 90 R N -0.909 119.629 120.500 0.063 0.000 2.690 90 R HA 0.817 5.156 4.340 -0.001 0.000 0.269 90 R C -1.633 174.812 176.300 0.241 0.000 1.037 90 R CA -0.582 55.618 56.100 0.166 0.000 0.877 90 R CB 0.689 31.048 30.300 0.099 0.000 1.255 90 R HN 0.937 nan 8.270 nan 0.000 0.467 101 N N 0.509 119.238 118.700 0.048 0.000 2.815 101 N HA 0.586 5.325 4.740 -0.001 0.000 0.315 101 N C -1.866 173.803 175.510 0.265 0.000 1.320 101 N CA -0.298 52.823 53.050 0.118 0.000 0.846 101 N CB 2.078 40.633 38.487 0.114 0.000 1.344 101 N HN 0.196 nan 8.380 nan 0.000 0.593 102 D N 0.303 120.889 120.400 0.310 0.000 2.429 102 D HA 0.230 4.869 4.640 -0.001 0.000 0.255 102 D C -1.127 175.357 176.300 0.308 0.000 1.257 102 D CA -0.351 53.914 54.000 0.442 0.000 0.890 102 D CB 0.439 41.553 40.800 0.522 0.000 1.267 102 D HN 0.550 nan 8.370 nan 0.000 0.521 103 R N 0.788 121.463 120.500 0.292 0.000 2.707 103 R HA 0.956 5.295 4.340 -0.001 0.000 0.272 103 R C -1.623 174.846 176.300 0.282 0.000 1.011 103 R CA -1.165 55.104 56.100 0.282 0.000 0.893 103 R CB 1.612 32.092 30.300 0.300 0.000 1.233 103 R HN 0.106 nan 8.270 nan 0.000 0.464 104 A N 1.659 124.633 122.820 0.257 0.000 2.601 104 A HA 0.694 5.014 4.320 -0.001 0.000 0.291 104 A C -2.144 175.524 177.584 0.141 0.000 1.075 104 A CA -0.790 51.334 52.037 0.145 0.000 0.671 104 A CB 1.637 20.661 19.000 0.040 0.000 1.277 104 A HN 0.825 nan 8.150 nan 0.000 0.417 105 W N 0.732 121.868 121.300 -0.273 0.000 3.032 105 W HA 0.684 5.344 4.660 -0.000 0.000 0.335 105 W C -2.278 173.988 176.519 -0.422 0.000 1.154 105 W CA -1.106 56.047 57.345 -0.319 0.000 1.204 105 W CB 0.827 30.120 29.460 -0.279 0.000 1.416 105 W HN 0.537 nan 8.180 nan 0.000 0.521 106 V N 3.659 123.182 119.914 -0.653 0.000 2.370 106 V HA 0.276 4.396 4.120 -0.001 0.000 0.283 106 V C 0.384 176.078 176.094 -0.667 0.000 1.023 106 V CA -0.550 61.239 62.300 -0.853 0.000 0.857 106 V CB 1.236 32.286 31.823 -1.289 0.000 0.985 106 V HN 0.530 nan 8.190 nan 0.000 0.443 107 S N 6.295 121.577 115.700 -0.696 0.000 2.499 107 S HA 0.749 5.218 4.470 -0.001 0.000 0.279 107 S C -0.501 173.982 174.600 -0.196 0.000 1.219 107 S CA -0.708 57.283 58.200 -0.348 0.000 1.062 107 S CB 1.026 63.991 63.200 -0.393 0.000 0.978 107 S HN 0.478 nan 8.310 nan 0.000 0.489 108 L N 2.556 123.748 121.223 -0.052 0.000 2.375 108 L HA 0.506 4.846 4.340 -0.001 0.000 0.268 108 L C 1.143 178.016 176.870 0.005 0.000 1.058 108 L CA -0.898 53.937 54.840 -0.009 0.000 0.803 108 L CB 1.418 43.515 42.059 0.063 0.000 1.212 108 L HN 0.864 nan 8.230 nan 0.000 0.451 109 T N -2.581 111.976 114.554 0.006 0.000 2.828 109 T HA 0.075 4.425 4.350 -0.001 0.000 0.290 109 T C 1.068 175.782 174.700 0.023 0.000 1.019 109 T CA -0.238 61.868 62.100 0.009 0.000 1.031 109 T CB 1.065 69.936 68.868 0.005 0.000 1.001 109 T HN 0.693 nan 8.240 nan 0.000 0.531 110 S N -0.008 115.705 115.700 0.021 0.000 2.607 110 S HA 0.141 4.611 4.470 -0.001 0.000 0.224 110 S C 2.023 176.637 174.600 0.023 0.000 0.969 110 S CA 0.036 58.252 58.200 0.026 0.000 0.927 110 S CB -0.648 62.566 63.200 0.022 0.000 0.772 110 S HN 0.959 nan 8.310 nan 0.000 0.533 111 A N 0.702 123.535 122.820 0.020 0.000 2.167 111 A HA 0.119 4.438 4.320 -0.001 0.000 0.214 111 A C 1.152 178.750 177.584 0.022 0.000 1.151 111 A CA 0.296 52.344 52.037 0.018 0.000 0.735 111 A CB -0.174 18.835 19.000 0.015 0.000 0.802 111 A HN 0.442 nan 8.150 nan 0.000 0.467 112 Q N 0.562 120.380 119.800 0.031 0.000 2.340 112 Q HA 0.305 4.644 4.340 -0.001 0.000 0.249 112 Q C -0.720 175.302 176.000 0.036 0.000 0.957 112 Q CA 0.438 56.263 55.803 0.037 0.000 0.882 112 Q CB 0.439 29.211 28.738 0.056 0.000 1.235 112 Q HN 0.207 nan 8.270 nan 0.000 0.439 113 T N 2.994 117.567 114.554 0.031 0.000 2.770 113 T HA 0.486 4.835 4.350 -0.001 0.000 0.297 113 T C 0.581 175.301 174.700 0.033 0.000 0.997 113 T CA -0.502 61.614 62.100 0.027 0.000 0.949 113 T CB 0.414 69.292 68.868 0.016 0.000 0.941 113 T HN 0.261 nan 8.240 nan 0.000 0.457 120 T N 1.238 115.808 114.554 0.027 0.000 2.794 120 T HA 0.540 4.889 4.350 -0.001 0.000 0.280 120 T C -0.526 174.211 174.700 0.061 0.000 0.987 120 T CA -0.390 61.733 62.100 0.038 0.000 0.993 120 T CB 1.872 70.754 68.868 0.023 0.000 0.939 120 T HN 0.198 nan 8.240 nan 0.000 0.449 121 V N 4.973 124.934 119.914 0.078 0.000 2.488 121 V HA 0.269 4.389 4.120 -0.001 0.000 0.277 121 V C 1.148 177.264 176.094 0.036 0.000 1.046 121 V CA -0.325 62.024 62.300 0.081 0.000 0.986 121 V CB 0.946 32.844 31.823 0.125 0.000 0.989 121 V HN 0.767 nan 8.190 nan 0.000 0.475 122 R N 2.884 123.394 120.500 0.017 0.000 2.279 122 R HA 0.427 4.766 4.340 -0.001 0.000 0.195 122 R C 0.699 176.991 176.300 -0.014 0.000 0.905 122 R CA 0.773 56.875 56.100 0.004 0.000 1.044 122 R CB 1.161 31.466 30.300 0.009 0.000 1.056 122 R HN 0.865 nan 8.270 nan 0.000 0.535 123 G N -0.463 108.316 108.800 -0.035 0.000 2.335 123 G HA2 0.102 4.061 3.960 -0.001 0.000 0.291 123 G HA3 0.102 4.061 3.960 -0.001 0.000 0.291 123 G C -1.197 173.650 174.900 -0.089 0.000 1.261 123 G CA 0.019 45.087 45.100 -0.053 0.000 0.871 123 G HN -0.009 nan 8.290 nan 0.000 0.491 124 S N -0.415 115.236 115.700 -0.081 0.000 2.740 124 S HA 0.480 4.949 4.470 -0.001 0.000 0.244 124 S C 0.449 175.023 174.600 -0.044 0.000 1.101 124 S CA 0.308 58.451 58.200 -0.094 0.000 1.123 124 S CB 0.324 63.447 63.200 -0.128 0.000 1.012 124 S HN 0.732 nan 8.310 nan 0.000 0.491 130 A N 2.440 125.307 122.820 0.078 0.000 2.322 130 A HA 0.813 5.132 4.320 -0.001 0.000 0.269 130 A C 0.180 177.808 177.584 0.074 0.000 1.094 130 A CA 0.341 52.424 52.037 0.077 0.000 0.807 130 A CB 0.921 19.980 19.000 0.099 0.000 1.047 130 A HN 0.654 nan 8.150 nan 0.000 0.487 131 A N 0.731 123.585 122.820 0.057 0.000 2.246 131 A HA 0.591 4.910 4.320 -0.001 0.000 0.291 131 A C 0.244 177.857 177.584 0.050 0.000 1.103 131 A CA -0.450 51.613 52.037 0.043 0.000 0.844 131 A CB 0.041 19.059 19.000 0.030 0.000 1.136 131 A HN 1.057 nan 8.150 nan 0.000 0.500 132 V N 0.365 120.299 119.914 0.033 0.000 2.740 132 V HA 0.418 4.537 4.120 -0.001 0.000 0.303 132 V C 1.632 177.750 176.094 0.040 0.000 1.054 132 V CA 1.844 64.164 62.300 0.035 0.000 1.106 132 V CB 0.395 32.227 31.823 0.015 0.000 0.957 132 V HN 1.935 nan 8.190 nan 0.000 0.486 133 G N 3.199 112.028 108.800 0.050 0.000 2.268 133 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.240 133 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.240 133 G C 0.499 175.434 174.900 0.058 0.000 1.010 133 G CA 0.219 45.348 45.100 0.048 0.000 0.618 133 G HN 1.542 nan 8.290 nan 0.000 0.516 134 A N 0.594 123.455 122.820 0.068 0.000 2.445 134 A HA 0.792 5.112 4.320 -0.001 0.000 0.242 134 A C 0.908 178.546 177.584 0.090 0.000 1.075 134 A CA 1.153 53.235 52.037 0.074 0.000 0.777 134 A CB 0.452 19.500 19.000 0.081 0.000 1.013 134 A HN 2.111 nan 8.150 nan 0.000 0.493 135 A N 0.934 123.801 122.820 0.077 0.000 2.340 135 A HA 0.609 4.929 4.320 -0.001 0.000 0.268 135 A C -0.098 177.538 177.584 0.087 0.000 1.100 135 A CA -0.193 51.889 52.037 0.075 0.000 0.803 135 A CB 0.626 19.658 19.000 0.053 0.000 1.043 135 A HN 2.014 nan 8.150 nan 0.000 0.488 136 V N 1.341 121.306 119.914 0.085 0.000 3.147 136 V HA 0.555 4.674 4.120 -0.001 0.000 0.299 136 V C -0.944 175.117 176.094 -0.055 0.000 1.302 136 V CA -0.488 61.861 62.300 0.081 0.000 1.015 136 V CB 1.849 33.806 31.823 0.224 0.000 1.086 136 V HN 1.222 nan 8.190 nan 0.000 0.437 137 c N 3.818 122.304 118.600 -0.191 0.000 2.848 137 c HA 0.961 5.531 4.570 -0.001 0.000 0.317 137 c C -0.386 173.284 174.090 -0.701 0.000 1.260 137 c CA -0.836 55.176 56.329 -0.528 0.000 1.656 137 c CB 1.971 44.042 42.510 -0.731 0.000 2.174 137 c HN 1.077 nan 8.230 nan 0.000 0.479 138 R N 0.310 120.222 120.500 -0.979 0.000 2.740 138 R HA 0.838 5.177 4.340 -0.001 0.000 0.273 138 R C -1.199 174.712 176.300 -0.648 0.000 0.998 138 R CA -0.279 55.218 56.100 -1.005 0.000 0.900 138 R CB 1.605 30.856 30.300 -1.749 0.000 1.223 138 R HN 0.569 nan 8.270 nan 0.000 0.466 139 S N 0.031 115.505 115.700 -0.376 0.000 2.557 139 S HA 0.858 5.327 4.470 -0.001 0.000 0.291 139 S C -0.957 173.560 174.600 -0.138 0.000 1.116 139 S CA -0.169 57.946 58.200 -0.142 0.000 0.992 139 S CB 1.628 64.840 63.200 0.020 0.000 1.028 139 S HN 0.965 nan 8.310 nan 0.000 0.484 140 G N 2.479 111.223 108.800 -0.094 0.000 2.623 140 G HA2 0.439 4.398 3.960 -0.001 0.000 0.290 140 G HA3 0.439 4.398 3.960 -0.001 0.000 0.290 140 G C -0.205 174.662 174.900 -0.055 0.000 1.437 140 G CA -0.822 44.234 45.100 -0.074 0.000 0.798 140 G HN 0.676 nan 8.290 nan 0.000 0.488 141 R N -1.118 119.351 120.500 -0.053 0.000 2.276 141 R HA 0.192 4.531 4.340 -0.001 0.000 0.203 141 R C 1.433 177.708 176.300 -0.042 0.000 1.017 141 R CA 1.887 57.958 56.100 -0.048 0.000 1.010 141 R CB -0.711 29.555 30.300 -0.057 0.000 0.900 141 R HN 0.349 nan 8.270 nan 0.000 0.469 142 T N -0.368 114.163 114.554 -0.039 0.000 2.925 142 T HA 0.051 4.400 4.350 -0.001 0.000 0.245 142 T C 0.820 175.503 174.700 -0.029 0.000 1.025 142 T CA 1.164 63.245 62.100 -0.032 0.000 1.149 142 T CB -0.047 68.805 68.868 -0.027 0.000 0.866 142 T HN 0.569 nan 8.240 nan 0.000 0.437 157 Y N 2.296 122.532 120.300 -0.107 0.000 2.367 157 Y HA 0.679 5.229 4.550 -0.001 0.000 0.342 157 Y C -0.279 175.543 175.900 -0.129 0.000 0.979 157 Y CA -0.333 57.688 58.100 -0.131 0.000 1.161 157 Y CB 1.113 39.511 38.460 -0.102 0.000 1.155 157 Y HN 0.276 nan 8.280 nan 0.000 0.503 158 Q N 5.062 124.594 119.800 -0.447 0.000 2.375 158 Q HA 0.518 4.857 4.340 -0.001 0.000 0.271 158 Q C -1.201 174.515 176.000 -0.473 0.000 1.074 158 Q CA -0.564 55.036 55.803 -0.338 0.000 0.808 158 Q CB 2.264 30.849 28.738 -0.256 0.000 1.327 158 Q HN 0.737 nan 8.270 nan 0.000 0.441 159 c N 0.070 118.498 118.600 -0.285 0.000 2.779 159 c HA 1.039 5.609 4.570 -0.001 0.000 0.314 159 c C 0.726 174.753 174.090 -0.104 0.000 1.231 159 c CA -0.233 55.958 56.329 -0.231 0.000 1.652 159 c CB 1.782 44.206 42.510 -0.143 0.000 2.198 159 c HN 1.025 nan 8.230 nan 0.000 0.483 160 G N 0.572 109.350 108.800 -0.037 0.000 2.450 160 G HA2 0.726 4.686 3.960 -0.001 0.000 0.273 160 G HA3 0.726 4.686 3.960 -0.001 0.000 0.273 160 G C -1.059 173.895 174.900 0.089 0.000 1.221 160 G CA 0.310 45.434 45.100 0.039 0.000 0.900 160 G HN 0.941 nan 8.290 nan 0.000 0.483 161 T N -1.683 112.947 114.554 0.127 0.000 2.906 161 T HA 0.702 5.051 4.350 -0.001 0.000 0.295 161 T C -0.349 174.458 174.700 0.178 0.000 1.075 161 T CA -0.623 61.557 62.100 0.134 0.000 1.005 161 T CB 1.798 70.720 68.868 0.089 0.000 1.136 161 T HN 0.553 nan 8.240 nan 0.000 0.498 162 I N 2.648 123.322 120.570 0.174 0.000 2.471 162 I HA 0.202 4.372 4.170 -0.001 0.000 0.286 162 I C 1.689 177.859 176.117 0.088 0.000 1.079 162 I CA -0.159 61.236 61.300 0.159 0.000 1.398 162 I CB 1.315 39.409 38.000 0.156 0.000 1.403 162 I HN 1.056 nan 8.210 nan 0.000 0.530 163 T N 1.885 116.476 114.554 0.061 0.000 2.969 163 T HA 0.586 4.936 4.350 -0.001 0.000 0.250 163 T C 0.326 175.027 174.700 0.001 0.000 1.021 163 T CA 0.105 62.226 62.100 0.034 0.000 1.003 163 T CB 0.538 69.430 68.868 0.041 0.000 1.040 163 T HN 0.675 nan 8.240 nan 0.000 0.492 164 A N 0.252 123.054 122.820 -0.030 0.000 2.599 164 A HA 0.703 5.023 4.320 -0.001 0.000 0.294 164 A C -1.610 175.910 177.584 -0.106 0.000 1.055 164 A CA -1.078 50.925 52.037 -0.055 0.000 0.683 164 A CB 1.321 20.289 19.000 -0.053 0.000 1.278 164 A HN 0.203 nan 8.150 nan 0.000 0.412 165 K N 0.582 120.919 120.400 -0.105 0.000 2.400 165 K HA 0.554 4.874 4.320 -0.001 0.000 0.246 165 K C -0.094 176.433 176.600 -0.122 0.000 0.995 165 K CA -0.999 55.203 56.287 -0.143 0.000 0.840 165 K CB 1.383 33.817 32.500 -0.110 0.000 1.293 165 K HN 0.804 nan 8.250 nan 0.000 0.445 166 N N 0.705 119.322 118.700 -0.138 0.000 2.738 166 N HA -0.158 4.582 4.740 -0.001 0.000 0.249 166 N C -1.134 174.313 175.510 -0.105 0.000 1.047 166 N CA 0.206 53.189 53.050 -0.111 0.000 0.707 166 N CB -0.531 37.907 38.487 -0.081 0.000 0.937 166 N HN 0.201 nan 8.380 nan 0.000 0.545 167 V N 1.036 120.873 119.914 -0.128 0.000 2.607 167 V HA 0.266 4.385 4.120 -0.001 0.000 0.289 167 V C 0.949 176.970 176.094 -0.122 0.000 1.053 167 V CA -0.069 62.162 62.300 -0.115 0.000 0.996 167 V CB 1.825 33.574 31.823 -0.123 0.000 0.995 167 V HN 0.170 nan 8.190 nan 0.000 0.476 168 T N 4.135 118.620 114.554 -0.115 0.000 2.767 168 T HA 0.622 4.972 4.350 -0.001 0.000 0.288 168 T C 0.064 174.656 174.700 -0.180 0.000 0.963 168 T CA -0.199 61.818 62.100 -0.140 0.000 1.019 168 T CB 1.307 70.105 68.868 -0.117 0.000 0.923 168 T HN 0.920 nan 8.240 nan 0.000 0.468 169 A N 3.847 126.494 122.820 -0.289 0.000 2.292 169 A HA 0.592 4.911 4.320 -0.001 0.000 0.319 169 A C 0.102 177.385 177.584 -0.503 0.000 1.206 169 A CA -0.874 50.902 52.037 -0.435 0.000 0.835 169 A CB 0.394 18.931 19.000 -0.772 0.000 1.164 169 A HN 0.746 nan 8.150 nan 0.000 0.505 170 N N 2.355 120.873 118.700 -0.302 0.000 2.699 170 N HA 0.301 5.040 4.740 -0.001 0.000 0.232 170 N C -1.215 174.272 175.510 -0.038 0.000 1.027 170 N CA 0.129 53.074 53.050 -0.176 0.000 0.920 170 N CB 0.510 38.952 38.487 -0.075 0.000 1.148 170 N HN 0.567 nan 8.380 nan 0.000 0.509 174 E N 0.304 120.581 120.200 0.129 0.000 2.285 174 E HA 0.410 4.759 4.350 -0.001 0.000 0.194 174 E C 0.996 177.569 176.600 -0.046 0.000 0.997 174 E CA 1.256 57.688 56.400 0.053 0.000 0.845 174 E CB 0.261 30.006 29.700 0.077 0.000 0.782 174 E HN 1.204 nan 8.360 nan 0.000 0.491 175 G N -0.737 108.040 108.800 -0.038 0.000 2.359 175 G HA2 0.348 4.307 3.960 -0.001 0.000 0.314 175 G HA3 0.348 4.307 3.960 -0.001 0.000 0.314 175 G C -1.266 173.561 174.900 -0.121 0.000 1.364 175 G CA -0.698 44.346 45.100 -0.093 0.000 0.978 175 G HN 0.243 nan 8.290 nan 0.000 0.615 176 A N -0.857 121.880 122.820 -0.138 0.000 2.425 176 A HA 0.692 5.011 4.320 -0.001 0.000 0.249 176 A C 0.187 177.652 177.584 -0.199 0.000 1.084 176 A CA -0.077 51.854 52.037 -0.178 0.000 0.781 176 A CB 0.939 19.859 19.000 -0.132 0.000 1.019 176 A HN 1.729 nan 8.150 nan 0.000 0.490 177 V N 4.044 123.808 119.914 -0.249 0.000 2.444 177 V HA 0.414 4.533 4.120 -0.001 0.000 0.294 177 V C 0.231 176.237 176.094 -0.148 0.000 1.022 177 V CA -0.566 61.643 62.300 -0.151 0.000 0.850 177 V CB 1.380 33.161 31.823 -0.071 0.000 0.992 177 V HN 1.028 nan 8.190 nan 0.000 0.426 178 R N 2.431 122.875 120.500 -0.094 0.000 2.782 178 R HA 0.677 5.016 4.340 -0.001 0.000 0.258 178 R C 1.081 177.335 176.300 -0.077 0.000 1.055 178 R CA -0.209 55.837 56.100 -0.090 0.000 1.065 178 R CB 1.206 31.462 30.300 -0.074 0.000 1.172 178 R HN 1.006 nan 8.270 nan 0.000 0.510 179 G N 0.564 109.312 108.800 -0.088 0.000 2.155 179 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.257 179 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.257 179 G C 0.055 174.875 174.900 -0.132 0.000 0.983 179 G CA 0.057 45.102 45.100 -0.092 0.000 0.676 179 G HN 0.313 nan 8.290 nan 0.000 0.528 180 L N 0.710 121.838 121.223 -0.158 0.000 2.436 180 L HA 0.492 4.831 4.340 -0.001 0.000 0.265 180 L C 0.905 177.554 176.870 -0.369 0.000 1.168 180 L CA -0.263 54.431 54.840 -0.245 0.000 0.815 180 L CB 0.906 42.854 42.059 -0.185 0.000 1.109 180 L HN 0.115 nan 8.230 nan 0.000 0.462 181 T N 1.435 115.577 114.554 -0.687 0.000 2.867 181 T HA 0.272 4.621 4.350 -0.001 0.000 0.282 181 T C -0.401 173.849 174.700 -0.751 0.000 1.000 181 T CA -0.480 61.138 62.100 -0.804 0.000 1.042 181 T CB 1.586 69.677 68.868 -1.296 0.000 0.973 181 T HN 0.497 nan 8.240 nan 0.000 0.465 182 Q N 1.126 120.691 119.800 -0.393 0.000 2.282 182 Q HA 0.639 4.978 4.340 -0.001 0.000 0.260 182 Q C -0.462 175.504 176.000 -0.057 0.000 0.964 182 Q CA -0.719 54.968 55.803 -0.195 0.000 0.880 182 Q CB 1.234 29.914 28.738 -0.096 0.000 1.286 182 Q HN 0.882 nan 8.270 nan 0.000 0.445 183 G N 1.681 110.530 108.800 0.082 0.000 2.714 183 G HA2 0.330 4.289 3.960 -0.001 0.000 0.292 183 G HA3 0.330 4.289 3.960 -0.001 0.000 0.292 183 G C -0.598 174.470 174.900 0.281 0.000 1.308 183 G CA -0.817 44.449 45.100 0.277 0.000 0.964 183 G HN 0.799 nan 8.290 nan 0.000 0.484 184 N N -1.107 117.743 118.700 0.251 0.000 2.291 184 N HA 0.413 5.152 4.740 -0.001 0.000 0.244 184 N C 0.502 176.098 175.510 0.144 0.000 1.216 184 N CA 0.138 53.291 53.050 0.172 0.000 0.879 184 N CB 0.755 39.307 38.487 0.108 0.000 1.167 184 N HN 0.620 nan 8.380 nan 0.000 0.515 190 A N 0.474 123.306 122.820 0.020 0.000 2.564 190 A HA 1.044 5.363 4.320 -0.001 0.000 0.291 190 A C -0.396 177.205 177.584 0.028 0.000 1.102 190 A CA 0.135 52.181 52.037 0.015 0.000 0.660 190 A CB 0.879 19.923 19.000 0.074 0.000 1.283 190 A HN 2.937 nan 8.150 nan 0.000 0.430 191 G N -0.545 108.267 108.800 0.021 0.000 2.708 191 G HA2 0.590 4.550 3.960 -0.001 0.000 0.289 191 G HA3 0.590 4.550 3.960 -0.001 0.000 0.289 191 G C -1.153 173.755 174.900 0.013 0.000 1.416 191 G CA -0.966 44.142 45.100 0.014 0.000 0.829 191 G HN 0.755 nan 8.290 nan 0.000 0.480 192 R N -0.388 120.113 120.500 0.002 0.000 2.484 192 R HA 0.398 4.737 4.340 -0.001 0.000 0.293 192 R C 1.264 177.555 176.300 -0.014 0.000 1.023 192 R CA 1.641 57.737 56.100 -0.007 0.000 1.037 192 R CB 0.573 30.862 30.300 -0.018 0.000 0.951 192 R HN 1.343 nan 8.270 nan 0.000 0.418 193 G N 2.425 111.216 108.800 -0.014 0.000 2.316 193 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.203 193 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.203 193 G C 0.481 175.361 174.900 -0.033 0.000 0.999 193 G CA -0.078 44.998 45.100 -0.040 0.000 0.649 193 G HN 0.595 nan 8.290 nan 0.000 0.489 194 D N 1.366 121.766 120.400 -0.001 0.000 2.347 194 D HA 0.186 4.826 4.640 -0.001 0.000 0.213 194 D C 1.408 177.740 176.300 0.053 0.000 0.985 194 D CA 0.779 54.785 54.000 0.010 0.000 0.879 194 D CB 0.043 40.851 40.800 0.014 0.000 0.919 194 D HN 0.368 nan 8.370 nan 0.000 0.526 195 S N -0.536 115.210 115.700 0.077 0.000 2.573 195 S HA 0.264 4.733 4.470 -0.001 0.000 0.297 195 S C 1.594 176.226 174.600 0.053 0.000 1.280 195 S CA 0.800 59.064 58.200 0.106 0.000 1.061 195 S CB 0.848 64.107 63.200 0.098 0.000 0.812 195 S HN 0.471 nan 8.310 nan 0.000 0.500 196 G N 2.151 111.012 108.800 0.103 0.000 2.225 196 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.254 196 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.254 196 G C 0.424 175.401 174.900 0.128 0.000 0.988 196 G CA -0.056 45.126 45.100 0.137 0.000 0.625 196 G HN 1.148 nan 8.290 nan 0.000 0.527 197 G N 0.333 109.186 108.800 0.088 0.000 2.606 197 G HA2 0.530 4.490 3.960 -0.001 0.000 0.252 197 G HA3 0.530 4.490 3.960 -0.001 0.000 0.252 197 G C 0.505 175.390 174.900 -0.025 0.000 1.206 197 G CA 0.754 45.843 45.100 -0.018 0.000 0.861 197 G HN 1.107 nan 8.290 nan 0.000 0.561 198 S N -0.433 115.124 115.700 -0.238 0.000 2.549 198 S HA 0.161 4.630 4.470 -0.001 0.000 0.283 198 S C -1.072 173.480 174.600 -0.081 0.000 1.320 198 S CA 0.064 58.072 58.200 -0.320 0.000 1.058 198 S CB 0.602 63.469 63.200 -0.554 0.000 0.882 198 S HN 0.470 nan 8.310 nan 0.000 0.498 199 W N 2.436 123.699 121.300 -0.063 0.000 2.471 199 W HA 0.759 5.419 4.660 -0.001 0.000 0.318 199 W C 0.126 176.621 176.519 -0.040 0.000 1.034 199 W CA -0.462 56.744 57.345 -0.232 0.000 1.224 199 W CB 0.851 29.868 29.460 -0.738 0.000 1.335 199 W HN 0.615 nan 8.180 nan 0.000 0.452 200 I N 1.073 121.720 120.570 0.129 0.000 3.747 200 I HA 0.273 4.443 4.170 -0.001 0.000 0.292 200 I C 0.946 177.119 176.117 0.093 0.000 1.173 200 I CA -0.469 60.929 61.300 0.163 0.000 1.233 200 I CB 1.053 39.205 38.000 0.254 0.000 1.254 200 I HN 0.253 nan 8.210 nan 0.000 0.419 201 S N 0.966 116.719 115.700 0.089 0.000 2.483 201 S HA 0.446 4.915 4.470 -0.001 0.000 0.221 201 S C 0.811 175.453 174.600 0.068 0.000 1.030 201 S CA 0.203 58.460 58.200 0.095 0.000 0.925 201 S CB -0.066 63.183 63.200 0.083 0.000 0.795 201 S HN 0.683 nan 8.310 nan 0.000 0.511 208 Q N 1.389 121.211 119.800 0.037 0.000 2.349 208 Q HA 0.597 4.936 4.340 -0.001 0.000 0.254 208 Q C 0.377 176.372 176.000 -0.007 0.000 0.980 208 Q CA -0.250 55.555 55.803 0.004 0.000 0.924 208 Q CB 1.606 30.352 28.738 0.013 0.000 1.209 208 Q HN 0.425 nan 8.270 nan 0.000 0.445 209 A N 3.418 126.169 122.820 -0.115 0.000 2.522 209 A HA 0.022 4.341 4.320 -0.001 0.000 0.256 209 A C 0.860 178.358 177.584 -0.142 0.000 1.086 209 A CA 0.145 52.014 52.037 -0.280 0.000 0.763 209 A CB 0.291 18.763 19.000 -0.880 0.000 1.024 209 A HN 0.592 nan 8.150 nan 0.000 0.502 210 Q N 1.656 121.459 119.800 0.005 0.000 2.390 210 Q HA 0.306 4.646 4.340 -0.001 0.000 0.216 210 Q C 0.969 177.056 176.000 0.145 0.000 0.916 210 Q CA 1.221 57.060 55.803 0.059 0.000 0.911 210 Q CB 0.622 29.340 28.738 -0.032 0.000 1.035 210 Q HN 1.147 nan 8.270 nan 0.000 0.541 211 G N -0.040 108.864 108.800 0.173 0.000 2.323 211 G HA2 0.354 4.313 3.960 -0.001 0.000 0.291 211 G HA3 0.354 4.313 3.960 -0.001 0.000 0.291 211 G C -1.675 173.485 174.900 0.434 0.000 1.278 211 G CA -0.198 45.106 45.100 0.340 0.000 0.860 211 G HN 0.176 nan 8.290 nan 0.000 0.504 212 V N -2.741 117.417 119.914 0.407 0.000 2.604 212 V HA 0.829 4.949 4.120 -0.001 0.000 0.305 212 V C 0.304 176.638 176.094 0.399 0.000 1.043 212 V CA -0.922 61.614 62.300 0.394 0.000 0.888 212 V CB 1.565 33.581 31.823 0.320 0.000 0.995 212 V HN 1.217 nan 8.190 nan 0.000 0.429 213 M N 3.982 123.881 119.600 0.498 0.000 2.290 213 M HA 0.198 4.678 4.480 -0.001 0.000 0.356 213 M C 1.045 177.561 176.300 0.361 0.000 1.448 213 M CA 1.429 57.043 55.300 0.524 0.000 0.993 213 M CB 0.807 33.677 32.600 0.451 0.000 1.934 213 M HN 1.113 nan 8.290 nan 0.000 0.461 214 S N 2.575 118.486 115.700 0.352 0.000 2.877 214 S HA 0.667 5.137 4.470 -0.001 0.000 0.230 214 S C 0.410 175.202 174.600 0.320 0.000 0.999 214 S CA 0.338 58.760 58.200 0.371 0.000 0.866 214 S CB 0.058 63.480 63.200 0.370 0.000 0.819 214 S HN 0.954 nan 8.310 nan 0.000 0.607 215 G N 1.089 110.067 108.800 0.297 0.000 2.600 215 G HA2 0.558 4.518 3.960 -0.001 0.000 0.293 215 G HA3 0.558 4.518 3.960 -0.001 0.000 0.293 215 G C -1.930 173.103 174.900 0.222 0.000 1.408 215 G CA -0.147 45.077 45.100 0.205 0.000 0.782 215 G HN 0.874 nan 8.290 nan 0.000 0.482 216 L N -2.045 119.280 121.223 0.171 0.000 2.838 216 L HA 0.571 4.911 4.340 -0.001 0.000 0.266 216 L C -1.268 175.671 176.870 0.115 0.000 1.040 216 L CA -1.496 53.434 54.840 0.150 0.000 0.906 216 L CB 0.863 43.010 42.059 0.146 0.000 1.501 216 L HN 0.686 nan 8.230 nan 0.000 0.407 217 N N 0.958 119.716 118.700 0.097 0.000 2.739 217 N HA 0.163 4.902 4.740 -0.001 0.000 0.266 217 N C -0.028 175.516 175.510 0.057 0.000 1.168 217 N CA -0.183 52.911 53.050 0.073 0.000 1.055 217 N CB 0.650 39.175 38.487 0.062 0.000 1.393 217 N HN 0.599 nan 8.380 nan 0.000 0.514 218 V N 2.466 122.410 119.914 0.049 0.000 3.237 218 V HA -0.010 4.110 4.120 -0.001 0.000 0.305 218 V C 1.229 177.339 176.094 0.027 0.000 1.096 218 V CA -0.202 62.119 62.300 0.034 0.000 1.130 218 V CB -0.020 31.816 31.823 0.021 0.000 1.048 218 V HN 0.880 nan 8.190 nan 0.000 0.484 219 N N 2.879 121.585 118.700 0.010 0.000 2.294 219 N HA -0.146 4.593 4.740 -0.001 0.000 0.218 219 N C 0.935 176.459 175.510 0.023 0.000 1.183 219 N CA 1.583 54.643 53.050 0.016 0.000 0.830 219 N CB -0.844 37.648 38.487 0.008 0.000 0.841 219 N HN 0.965 nan 8.380 nan 0.000 0.340 220 c N -4.539 114.071 118.600 0.017 0.000 5.630 220 c HA -0.033 4.536 4.570 -0.001 0.000 0.238 220 c C 1.319 175.415 174.090 0.010 0.000 1.548 220 c CA 0.399 56.733 56.329 0.009 0.000 1.383 220 c CB -2.299 40.211 42.510 0.000 0.000 2.325 220 c HN 1.014 nan 8.230 nan 0.000 0.594 221 G N 0.438 109.245 108.800 0.012 0.000 3.782 221 G HA2 0.451 4.410 3.960 -0.001 0.000 0.288 221 G HA3 0.451 4.410 3.960 -0.001 0.000 0.288 221 G C 0.874 175.782 174.900 0.013 0.000 1.300 221 G CA 1.264 46.370 45.100 0.010 0.000 1.261 221 G HN 1.667 nan 8.290 nan 0.000 0.591 222 S N -0.468 115.252 115.700 0.033 0.000 2.408 222 S HA -0.460 4.010 4.470 -0.001 0.000 0.255 222 S C 1.463 176.082 174.600 0.032 0.000 1.360 222 S CA 2.312 60.531 58.200 0.031 0.000 1.631 222 S CB -0.929 62.285 63.200 0.024 0.000 2.214 222 S HN 0.549 nan 8.310 nan 0.000 0.732 223 Q N 0.690 120.509 119.800 0.032 0.000 2.319 223 Q HA 0.259 4.598 4.340 -0.001 0.000 0.202 223 Q C 0.374 176.399 176.000 0.041 0.000 0.896 223 Q CA -0.165 55.658 55.803 0.032 0.000 0.942 223 Q CB 0.384 29.139 28.738 0.027 0.000 1.083 223 Q HN 0.621 nan 8.270 nan 0.000 0.510 224 R N 0.350 120.882 120.500 0.052 0.000 2.410 224 R HA 0.349 4.688 4.340 -0.001 0.000 0.288 224 R C -0.354 175.994 176.300 0.080 0.000 1.051 224 R CA -0.097 56.045 56.100 0.069 0.000 1.021 224 R CB 1.456 31.805 30.300 0.082 0.000 1.032 224 R HN -0.156 nan 8.270 nan 0.000 0.481 225 S N 1.319 117.072 115.700 0.088 0.000 2.745 225 S HA 0.295 4.764 4.470 -0.001 0.000 0.283 225 S C -1.175 173.502 174.600 0.128 0.000 1.170 225 S CA -0.572 57.681 58.200 0.088 0.000 1.119 225 S CB 0.825 64.061 63.200 0.060 0.000 1.035 225 S HN 0.517 nan 8.310 nan 0.000 0.483 226 S N 5.108 120.917 115.700 0.182 0.000 2.449 226 S HA 0.641 5.111 4.470 -0.001 0.000 0.310 226 S C -0.725 173.991 174.600 0.193 0.000 1.096 226 S CA -0.633 57.735 58.200 0.280 0.000 1.095 226 S CB 0.846 64.325 63.200 0.465 0.000 1.007 226 S HN 0.716 nan 8.310 nan 0.000 0.474 227 L N 4.140 125.452 121.223 0.148 0.000 2.346 227 L HA 0.759 5.099 4.340 -0.001 0.000 0.274 227 L C -0.791 176.078 176.870 -0.002 0.000 1.007 227 L CA -0.966 53.856 54.840 -0.031 0.000 0.818 227 L CB 1.187 43.253 42.059 0.010 0.000 1.284 227 L HN 0.700 nan 8.230 nan 0.000 0.424 228 F N -0.728 118.999 119.950 -0.372 0.000 2.588 228 F HA 0.704 5.231 4.527 -0.001 0.000 0.314 228 F C -0.367 175.327 175.800 -0.177 0.000 1.069 228 F CA -1.245 56.537 58.000 -0.363 0.000 0.931 228 F CB 1.390 39.777 39.000 -1.023 0.000 1.260 228 F HN 0.379 nan 8.300 nan 0.000 0.465 229 E N 2.323 122.632 120.200 0.182 0.000 2.259 229 E HA 0.291 4.641 4.350 -0.001 0.000 0.281 229 E C -0.585 176.166 176.600 0.251 0.000 1.037 229 E CA -0.281 56.210 56.400 0.152 0.000 0.854 229 E CB 0.655 30.479 29.700 0.207 0.000 1.051 229 E HN 0.647 nan 8.360 nan 0.000 0.409 230 R N 3.675 124.256 120.500 0.136 0.000 2.570 230 R HA 0.029 4.368 4.340 -0.001 0.000 0.277 230 R C 0.921 177.320 176.300 0.165 0.000 1.039 230 R CA -0.362 55.842 56.100 0.174 0.000 1.065 230 R CB 0.391 30.726 30.300 0.058 0.000 0.964 230 R HN 0.616 nan 8.270 nan 0.000 0.428 231 L N 3.284 124.603 121.223 0.160 0.000 2.072 231 L HA -0.150 4.190 4.340 -0.001 0.000 0.205 231 L C 1.932 178.831 176.870 0.049 0.000 1.079 231 L CA 1.797 56.700 54.840 0.104 0.000 0.752 231 L CB -0.358 41.707 42.059 0.010 0.000 0.906 231 L HN 0.623 nan 8.230 nan 0.000 0.436 232 Q N 0.064 119.878 119.800 0.024 0.000 2.077 232 Q HA -0.176 4.163 4.340 -0.001 0.000 0.206 232 Q C -0.470 175.524 176.000 -0.011 0.000 0.989 232 Q CA 2.449 58.250 55.803 -0.003 0.000 0.853 232 Q CB -1.273 27.461 28.738 -0.006 0.000 0.907 232 Q HN 0.485 nan 8.270 nan 0.000 0.418 233 P HA -0.164 nan 4.420 nan 0.000 0.218 233 P C 1.143 178.411 177.300 -0.053 0.000 1.149 233 P CA 1.310 64.391 63.100 -0.032 0.000 0.817 233 P CB -0.111 31.577 31.700 -0.020 0.000 0.785 234 I N -0.566 120.007 120.570 0.006 0.000 2.202 234 I HA -0.212 3.957 4.170 -0.001 0.000 0.242 234 I C 2.704 178.827 176.117 0.010 0.000 1.091 234 I CA 1.204 62.528 61.300 0.041 0.000 1.368 234 I CB -0.798 37.310 38.000 0.179 0.000 1.058 234 I HN -0.156 nan 8.210 nan 0.000 0.410 235 L N 0.613 121.838 121.223 0.005 0.000 2.046 235 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 235 L C 2.818 179.649 176.870 -0.066 0.000 1.077 235 L CA 1.844 56.668 54.840 -0.026 0.000 0.747 235 L CB -0.705 41.333 42.059 -0.035 0.000 0.896 235 L HN 0.387 nan 8.230 nan 0.000 0.432 236 S N -1.181 114.472 115.700 -0.078 0.000 2.425 236 S HA -0.211 4.258 4.470 -0.001 0.000 0.225 236 S C 1.930 176.450 174.600 -0.132 0.000 1.024 236 S CA 0.677 58.825 58.200 -0.086 0.000 0.951 236 S CB -0.265 62.894 63.200 -0.069 0.000 0.796 236 S HN 0.436 nan 8.310 nan 0.000 0.498 237 Q N -0.175 119.492 119.800 -0.222 0.000 2.124 237 Q HA -0.119 4.220 4.340 -0.001 0.000 0.202 237 Q C 0.809 176.545 176.000 -0.440 0.000 0.977 237 Q CA 1.521 57.096 55.803 -0.379 0.000 0.850 237 Q CB -0.157 28.229 28.738 -0.586 0.000 0.901 237 Q HN 0.764 nan 8.270 nan 0.000 0.429 238 Y N -1.248 119.014 120.300 -0.063 0.000 2.458 238 Y HA 0.342 4.892 4.550 -0.000 0.000 0.256 238 Y C 1.082 176.861 175.900 -0.202 0.000 1.159 238 Y CA 0.115 58.137 58.100 -0.130 0.000 1.261 238 Y CB 0.778 39.067 38.460 -0.286 0.000 1.119 238 Y HN 0.209 nan 8.280 nan 0.000 0.524 239 G N 1.224 109.989 108.800 -0.058 0.000 2.246 239 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.273 239 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.273 239 G C -0.211 174.610 174.900 -0.132 0.000 1.055 239 G CA 0.077 45.131 45.100 -0.077 0.000 0.851 239 G HN 0.291 nan 8.290 nan 0.000 0.500 240 L N -0.011 121.118 121.223 -0.157 0.000 2.379 240 L HA 0.698 5.037 4.340 -0.001 0.000 0.269 240 L C 0.533 177.336 176.870 -0.111 0.000 1.084 240 L CA -0.726 53.995 54.840 -0.198 0.000 0.802 240 L CB 1.843 43.762 42.059 -0.233 0.000 1.175 240 L HN 0.147 nan 8.230 nan 0.000 0.448 241 S N 2.038 117.683 115.700 -0.093 0.000 2.502 241 S HA 0.477 4.946 4.470 -0.001 0.000 0.304 241 S C -0.611 173.968 174.600 -0.036 0.000 1.097 241 S CA -0.586 57.580 58.200 -0.056 0.000 1.045 241 S CB 1.861 65.034 63.200 -0.044 0.000 1.019 241 S HN 0.329 nan 8.310 nan 0.000 0.481 242 L N 3.791 124.995 121.223 -0.032 0.000 2.416 242 L HA 0.320 4.659 4.340 -0.001 0.000 0.272 242 L C -0.504 176.370 176.870 0.007 0.000 1.161 242 L CA 0.206 55.038 54.840 -0.015 0.000 0.845 242 L CB 0.559 42.579 42.059 -0.065 0.000 1.119 242 L HN 0.470 nan 8.230 nan 0.000 0.464 243 V N 4.597 124.537 119.914 0.044 0.000 2.455 243 V HA 0.393 4.512 4.120 -0.001 0.000 0.273 243 V C 0.501 176.620 176.094 0.043 0.000 1.045 243 V CA 0.023 62.350 62.300 0.045 0.000 0.976 243 V CB 0.696 32.559 31.823 0.067 0.000 0.993 243 V HN 0.995 nan 8.190 nan 0.000 0.475 244 T N 2.149 116.718 114.554 0.026 0.000 2.930 244 T HA 0.922 5.271 4.350 -0.001 0.000 0.290 244 T C -0.091 174.622 174.700 0.022 0.000 1.052 244 T CA -0.268 61.845 62.100 0.022 0.000 1.017 244 T CB 2.256 71.127 68.868 0.005 0.000 1.137 244 T HN 0.927 nan 8.240 nan 0.000 0.511 245 G N 0.000 108.813 108.800 0.021 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 45.110 45.100 0.017 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925