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 1gbc_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 GANVNcGSQR 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 0.000 175.490 175.510 -0.033 0.000 1.280 15 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 15 N CB 0.000 38.478 38.487 -0.016 0.000 1.341 16 I N 2.192 122.744 120.570 -0.030 0.000 2.297 16 I HA 0.429 4.598 4.170 -0.001 0.000 0.291 16 I C -0.059 176.019 176.117 -0.065 0.000 1.033 16 I CA -0.589 60.669 61.300 -0.070 0.000 1.253 16 I CB 0.677 38.663 38.000 -0.023 0.000 1.396 16 I HN 0.161 nan 8.210 nan 0.000 0.476 17 V N 4.849 124.700 119.914 -0.104 0.000 2.656 17 V HA 0.564 4.683 4.120 -0.001 0.000 0.307 17 V C 0.709 176.720 176.094 -0.138 0.000 1.051 17 V CA -0.899 61.351 62.300 -0.084 0.000 0.893 17 V CB 2.148 33.931 31.823 -0.066 0.000 0.999 17 V HN 0.887 nan 8.190 nan 0.000 0.426 18 G N 2.190 110.911 108.800 -0.132 0.000 2.305 18 G HA2 0.497 4.456 3.960 -0.001 0.000 0.243 18 G HA3 0.497 4.456 3.960 -0.001 0.000 0.243 18 G C 0.452 175.248 174.900 -0.173 0.000 1.288 18 G CA 0.953 45.915 45.100 -0.230 0.000 0.901 18 G HN 1.715 nan 8.290 nan 0.000 0.516 32 E N 2.612 122.795 120.200 -0.029 0.000 2.373 32 E HA 0.422 4.772 4.350 -0.001 0.000 0.267 32 E C -1.794 174.839 176.600 0.055 0.000 1.032 32 E CA -0.246 56.137 56.400 -0.028 0.000 0.889 32 E CB 0.926 30.597 29.700 -0.048 0.000 0.984 32 E HN 0.552 nan 8.360 nan 0.000 0.425 33 Y N 0.178 120.439 120.300 -0.064 0.000 2.597 33 Y HA 0.528 5.077 4.550 -0.002 0.000 0.340 33 Y C -1.060 174.838 175.900 -0.003 0.000 1.097 33 Y CA -1.152 56.932 58.100 -0.026 0.000 1.037 33 Y CB 0.865 39.326 38.460 0.001 0.000 1.305 33 Y HN 0.387 nan 8.280 nan 0.000 0.463 34 S N 1.569 117.266 115.700 -0.005 0.000 2.638 34 S HA 0.830 5.300 4.470 -0.001 0.000 0.298 34 S C -1.153 173.468 174.600 0.034 0.000 1.111 34 S CA -0.669 57.482 58.200 -0.080 0.000 1.027 34 S CB 1.681 64.865 63.200 -0.027 0.000 1.064 34 S HN 0.562 nan 8.310 nan 0.000 0.525 35 I N 2.459 123.015 120.570 -0.024 0.000 2.410 35 I HA 0.445 4.614 4.170 -0.001 0.000 0.286 35 I C -0.093 176.027 176.117 0.006 0.000 1.009 35 I CA -0.067 61.251 61.300 0.030 0.000 1.111 35 I CB 0.747 38.750 38.000 0.005 0.000 1.262 35 I HN 0.731 nan 8.210 nan 0.000 0.443 39 A N -0.363 122.443 122.820 -0.023 0.000 1.742 39 A HA 0.499 4.818 4.320 -0.001 0.000 0.167 39 A C 0.538 178.094 177.584 -0.046 0.000 1.913 39 A CA 0.346 52.366 52.037 -0.028 0.000 1.331 39 A CB -0.152 18.836 19.000 -0.021 0.000 0.968 39 A HN 0.025 nan 8.150 nan 0.000 0.739 40 S N 0.143 115.808 115.700 -0.058 0.000 2.600 40 S HA 0.578 5.047 4.470 -0.001 0.000 0.265 40 S C -0.422 174.095 174.600 -0.139 0.000 1.325 40 S CA 0.026 58.174 58.200 -0.087 0.000 1.002 40 S CB 0.422 63.569 63.200 -0.089 0.000 0.921 40 S HN 0.365 nan 8.310 nan 0.000 0.554 41 L N 0.998 122.121 121.223 -0.167 0.000 2.346 41 L HA 0.595 4.934 4.340 -0.001 0.000 0.276 41 L C -0.494 176.182 176.870 -0.323 0.000 1.006 41 L CA -0.587 54.105 54.840 -0.246 0.000 0.817 41 L CB 1.587 43.548 42.059 -0.163 0.000 1.272 41 L HN 0.660 nan 8.230 nan 0.000 0.421 42 c N 0.171 118.424 118.600 -0.579 0.000 3.307 42 c HA 0.750 5.320 4.570 -0.001 0.000 0.350 42 c C 0.656 174.513 174.090 -0.387 0.000 1.549 42 c CA -0.164 55.879 56.329 -0.478 0.000 1.396 42 c CB 2.366 44.584 42.510 -0.487 0.000 1.970 42 c HN 0.968 nan 8.230 nan 0.000 0.441 43 S N -0.789 114.866 115.700 -0.075 0.000 4.225 43 S HA 0.759 5.228 4.470 -0.001 0.000 0.215 43 S C 0.663 175.385 174.600 0.203 0.000 1.051 43 S CA 0.396 58.626 58.200 0.050 0.000 1.729 43 S CB 0.651 63.840 63.200 -0.018 0.000 0.892 43 S HN 1.038 nan 8.310 nan 0.000 0.720 44 G N -0.306 108.401 108.800 -0.156 0.000 2.509 44 G HA2 0.524 4.483 3.960 -0.001 0.000 0.168 44 G HA3 0.524 4.483 3.960 -0.001 0.000 0.168 44 G C -1.126 173.257 174.900 -0.863 0.000 1.415 44 G CA -0.082 44.779 45.100 -0.397 0.000 0.686 44 G HN 0.386 nan 8.290 nan 0.000 0.677 45 F N 1.166 121.195 119.950 0.133 0.000 2.591 45 F HA 0.595 5.122 4.527 -0.001 0.000 0.309 45 F C 0.055 175.934 175.800 0.133 0.000 1.098 45 F CA -0.905 57.155 58.000 0.100 0.000 0.937 45 F CB 2.316 41.373 39.000 0.094 0.000 1.250 45 F HN -0.006 nan 8.300 nan 0.000 0.447 46 S N 2.071 117.935 115.700 0.274 0.000 2.537 46 S HA 0.550 5.019 4.470 -0.001 0.000 0.286 46 S C -0.202 174.516 174.600 0.197 0.000 1.299 46 S CA -0.514 57.815 58.200 0.214 0.000 1.067 46 S CB 0.605 63.889 63.200 0.140 0.000 0.864 46 S HN 0.583 nan 8.310 nan 0.000 0.494 47 V N -0.428 119.585 119.914 0.164 0.000 3.182 47 V HA 0.847 4.966 4.120 -0.001 0.000 0.308 47 V C 0.801 176.922 176.094 0.044 0.000 1.240 47 V CA -0.692 61.657 62.300 0.083 0.000 1.063 47 V CB 0.986 32.837 31.823 0.046 0.000 1.076 47 V HN 0.756 nan 8.190 nan 0.000 0.446 48 A N 0.086 122.917 122.820 0.019 0.000 2.298 48 A HA 0.032 4.351 4.320 -0.001 0.000 0.215 48 A C 1.072 178.681 177.584 0.042 0.000 1.193 48 A CA 1.813 53.865 52.037 0.026 0.000 0.697 48 A CB -1.248 17.767 19.000 0.025 0.000 0.774 48 A HN 1.044 nan 8.150 nan 0.000 0.492 49 T N 1.128 115.717 114.554 0.058 0.000 2.856 49 T HA 0.380 4.729 4.350 -0.001 0.000 0.292 49 T C -0.005 174.761 174.700 0.110 0.000 0.980 49 T CA -0.321 61.840 62.100 0.102 0.000 1.091 49 T CB 1.123 70.098 68.868 0.179 0.000 0.936 49 T HN 0.362 nan 8.240 nan 0.000 0.503 50 K N 1.546 122.018 120.400 0.120 0.000 2.174 50 K HA 0.669 4.989 4.320 -0.001 0.000 0.275 50 K C 0.433 177.153 176.600 0.200 0.000 1.015 50 K CA -0.643 55.719 56.287 0.126 0.000 0.933 50 K CB 1.394 33.952 32.500 0.097 0.000 1.025 50 K HN 0.783 nan 8.250 nan 0.000 0.463 51 G N 1.381 110.316 108.800 0.225 0.000 2.606 51 G HA2 0.620 4.579 3.960 -0.001 0.000 0.300 51 G HA3 0.620 4.579 3.960 -0.001 0.000 0.300 51 G C -1.861 173.225 174.900 0.309 0.000 1.360 51 G CA -0.864 44.407 45.100 0.285 0.000 0.783 51 G HN 0.492 nan 8.290 nan 0.000 0.484 52 F N -0.480 119.563 119.950 0.154 0.000 2.588 52 F HA 0.762 5.287 4.527 -0.002 0.000 0.310 52 F C -0.229 175.659 175.800 0.147 0.000 1.082 52 F CA -1.643 56.418 58.000 0.101 0.000 0.929 52 F CB 1.401 40.388 39.000 -0.022 0.000 1.254 52 F HN 0.596 nan 8.300 nan 0.000 0.455 53 V N 0.206 120.373 119.914 0.421 0.000 2.686 53 V HA 0.856 4.976 4.120 -0.001 0.000 0.295 53 V C -0.166 176.164 176.094 0.393 0.000 1.057 53 V CA 0.217 62.731 62.300 0.357 0.000 1.012 53 V CB 0.800 32.846 31.823 0.372 0.000 1.006 53 V HN 1.209 nan 8.190 nan 0.000 0.477 54 T N 1.761 116.492 114.554 0.296 0.000 2.648 54 T HA 0.713 5.062 4.350 -0.001 0.000 0.304 54 T C -0.471 174.347 174.700 0.197 0.000 1.312 54 T CA 0.041 62.310 62.100 0.282 0.000 1.023 54 T CB 1.522 70.627 68.868 0.396 0.000 1.612 54 T HN 1.542 nan 8.240 nan 0.000 0.487 55 A N 0.058 122.948 122.820 0.117 0.000 2.340 55 A HA 0.604 4.924 4.320 -0.001 0.000 0.268 55 A C 1.485 179.054 177.584 -0.025 0.000 1.100 55 A CA 0.339 52.397 52.037 0.035 0.000 0.803 55 A CB 0.110 19.013 19.000 -0.162 0.000 1.043 55 A HN 1.044 nan 8.150 nan 0.000 0.488 56 G N 0.316 109.158 108.800 0.070 0.000 2.421 56 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 56 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 56 G C 1.203 176.056 174.900 -0.080 0.000 1.143 56 G CA 1.124 46.283 45.100 0.098 0.000 0.784 56 G HN 1.034 nan 8.290 nan 0.000 0.541 57 H N -0.689 118.100 119.070 -0.469 0.000 2.545 57 H HA 0.022 4.578 4.556 -0.001 0.000 0.282 57 H C 1.948 177.037 175.328 -0.398 0.000 1.020 57 H CA 0.972 56.456 56.048 -0.940 0.000 1.243 57 H CB -0.784 28.033 29.762 -1.575 0.000 1.377 57 H HN 0.285 nan 8.280 nan 0.000 0.581 58 c N 1.320 119.637 118.600 -0.472 0.000 2.446 58 c HA 0.099 4.669 4.570 -0.001 0.000 0.279 58 c C 1.349 175.379 174.090 -0.100 0.000 1.366 58 c CA -0.191 55.971 56.329 -0.278 0.000 1.763 58 c CB -0.344 42.051 42.510 -0.191 0.000 1.929 58 c HN 0.249 nan 8.230 nan 0.000 0.509 59 V N 1.926 121.818 119.914 -0.037 0.000 2.546 59 V HA 0.233 4.353 4.120 -0.001 0.000 0.284 59 V C 0.406 176.451 176.094 -0.080 0.000 1.050 59 V CA 0.266 62.517 62.300 -0.082 0.000 0.981 59 V CB 0.664 32.450 31.823 -0.061 0.000 0.990 59 V HN 0.686 nan 8.190 nan 0.000 0.474 60 N N 1.008 119.637 118.700 -0.118 0.000 2.909 60 N HA -0.175 4.564 4.740 -0.001 0.000 0.242 60 N C 0.398 175.861 175.510 -0.079 0.000 0.975 60 N CA 0.580 53.568 53.050 -0.104 0.000 0.921 60 N CB -0.698 37.745 38.487 -0.072 0.000 1.112 60 N HN 0.971 nan 8.380 nan 0.000 0.581 61 A N 0.501 123.278 122.820 -0.071 0.000 2.498 61 A HA 0.410 4.730 4.320 -0.001 0.000 0.239 61 A C 0.969 178.525 177.584 -0.046 0.000 1.068 61 A CA 0.557 52.568 52.037 -0.043 0.000 0.766 61 A CB 0.338 19.323 19.000 -0.026 0.000 1.003 61 A HN 0.219 nan 8.150 nan 0.000 0.497 65 R N 0.809 121.415 120.500 0.176 0.000 2.670 65 R HA 0.794 5.133 4.340 -0.001 0.000 0.289 65 R C -1.215 175.169 176.300 0.139 0.000 0.965 65 R CA -0.634 55.535 56.100 0.115 0.000 0.899 65 R CB 2.220 32.562 30.300 0.070 0.000 1.173 65 R HN 0.624 nan 8.270 nan 0.000 0.456 66 I N 2.122 122.747 120.570 0.091 0.000 2.468 66 I HA 0.369 4.539 4.170 -0.001 0.000 0.285 66 I C 0.467 176.605 176.117 0.035 0.000 1.039 66 I CA -0.237 61.105 61.300 0.070 0.000 1.074 66 I CB 1.915 39.943 38.000 0.046 0.000 1.228 66 I HN 0.886 nan 8.210 nan 0.000 0.436 82 A N 0.634 123.466 122.820 0.020 0.000 2.312 82 A HA 0.751 5.071 4.320 -0.001 0.000 0.328 82 A C 0.019 177.621 177.584 0.030 0.000 1.158 82 A CA -0.405 51.644 52.037 0.020 0.000 0.821 82 A CB 1.587 20.597 19.000 0.016 0.000 1.170 82 A HN 0.644 nan 8.150 nan 0.000 0.490 83 V N 3.029 122.956 119.914 0.023 0.000 2.479 83 V HA 0.158 4.277 4.120 -0.001 0.000 0.281 83 V C 1.338 177.447 176.094 0.025 0.000 1.031 83 V CA 0.775 63.089 62.300 0.024 0.000 1.038 83 V CB 0.774 32.603 31.823 0.010 0.000 0.981 83 V HN 0.980 nan 8.190 nan 0.000 0.478 84 V N 1.977 121.913 119.914 0.037 0.000 3.570 84 V HA 0.791 4.911 4.120 -0.001 0.000 0.257 84 V C 0.725 176.827 176.094 0.014 0.000 1.272 84 V CA 0.877 63.201 62.300 0.040 0.000 1.079 84 V CB 0.108 31.977 31.823 0.077 0.000 0.829 84 V HN 1.054 nan 8.190 nan 0.000 0.454 88 A N 0.905 123.276 122.820 -0.749 0.000 1.998 88 A HA 0.931 5.250 4.320 -0.001 0.000 0.180 88 A C 0.530 177.795 177.584 -0.531 0.000 1.858 88 A CA 1.113 52.684 52.037 -0.776 0.000 1.403 88 A CB 0.120 18.239 19.000 -1.468 0.000 1.550 88 A HN 1.944 nan 8.150 nan 0.000 0.385 89 A N -0.237 122.250 122.820 -0.555 0.000 2.612 89 A HA 0.807 5.126 4.320 -0.001 0.000 0.293 89 A C -1.080 176.420 177.584 -0.140 0.000 1.075 89 A CA -0.195 51.686 52.037 -0.260 0.000 0.680 89 A CB 1.106 19.939 19.000 -0.278 0.000 1.279 89 A HN 1.250 nan 8.150 nan 0.000 0.411 90 R N -0.758 119.787 120.500 0.076 0.000 2.690 90 R HA 0.830 5.169 4.340 -0.001 0.000 0.269 90 R C -1.552 174.898 176.300 0.249 0.000 1.037 90 R CA -0.631 55.574 56.100 0.174 0.000 0.877 90 R CB 0.861 31.226 30.300 0.108 0.000 1.255 90 R HN 0.819 nan 8.270 nan 0.000 0.467 101 N N 0.591 119.318 118.700 0.046 0.000 2.815 101 N HA 0.581 5.321 4.740 -0.001 0.000 0.315 101 N C -1.859 173.803 175.510 0.253 0.000 1.320 101 N CA -0.288 52.832 53.050 0.116 0.000 0.846 101 N CB 2.111 40.665 38.487 0.111 0.000 1.344 101 N HN 0.207 nan 8.380 nan 0.000 0.593 102 D N 0.279 120.864 120.400 0.308 0.000 2.364 102 D HA 0.229 4.868 4.640 -0.001 0.000 0.251 102 D C -1.086 175.406 176.300 0.320 0.000 1.282 102 D CA -0.360 53.907 54.000 0.445 0.000 0.927 102 D CB 0.457 41.580 40.800 0.539 0.000 1.267 102 D HN 0.575 nan 8.370 nan 0.000 0.531 103 R N 0.811 121.492 120.500 0.301 0.000 2.739 103 R HA 0.959 5.299 4.340 -0.001 0.000 0.271 103 R C -1.620 174.854 176.300 0.289 0.000 1.010 103 R CA -1.158 55.115 56.100 0.289 0.000 0.897 103 R CB 1.520 32.002 30.300 0.305 0.000 1.236 103 R HN 0.118 nan 8.270 nan 0.000 0.466 104 A N 1.234 124.214 122.820 0.267 0.000 2.586 104 A HA 0.671 4.990 4.320 -0.001 0.000 0.291 104 A C -2.200 175.470 177.584 0.143 0.000 1.062 104 A CA -0.723 51.404 52.037 0.150 0.000 0.666 104 A CB 1.574 20.598 19.000 0.040 0.000 1.281 104 A HN 0.844 nan 8.150 nan 0.000 0.421 105 W N 0.599 121.735 121.300 -0.272 0.000 3.127 105 W HA 0.689 5.348 4.660 -0.000 0.000 0.330 105 W C -2.357 173.904 176.519 -0.431 0.000 1.187 105 W CA -1.048 56.103 57.345 -0.323 0.000 1.198 105 W CB 0.834 30.126 29.460 -0.280 0.000 1.408 105 W HN 0.593 nan 8.180 nan 0.000 0.529 106 V N 3.486 123.009 119.914 -0.652 0.000 2.417 106 V HA 0.303 4.422 4.120 -0.001 0.000 0.291 106 V C 0.364 176.062 176.094 -0.660 0.000 1.024 106 V CA -0.631 61.144 62.300 -0.875 0.000 0.861 106 V CB 1.348 32.352 31.823 -1.365 0.000 0.985 106 V HN 0.532 nan 8.190 nan 0.000 0.436 107 S N 6.166 121.435 115.700 -0.718 0.000 2.475 107 S HA 0.745 5.215 4.470 -0.001 0.000 0.281 107 S C -0.561 173.920 174.600 -0.198 0.000 1.198 107 S CA -0.684 57.286 58.200 -0.383 0.000 1.063 107 S CB 0.829 63.755 63.200 -0.457 0.000 0.972 107 S HN 0.491 nan 8.310 nan 0.000 0.486 108 L N 2.888 124.082 121.223 -0.048 0.000 2.360 108 L HA 0.494 4.833 4.340 -0.001 0.000 0.271 108 L C 1.208 178.081 176.870 0.006 0.000 1.057 108 L CA -0.902 53.936 54.840 -0.005 0.000 0.803 108 L CB 1.415 43.515 42.059 0.069 0.000 1.207 108 L HN 0.879 nan 8.230 nan 0.000 0.445 109 T N -2.201 112.356 114.554 0.006 0.000 2.813 109 T HA 0.073 4.422 4.350 -0.001 0.000 0.297 109 T C 1.098 175.812 174.700 0.023 0.000 1.036 109 T CA -0.589 61.516 62.100 0.009 0.000 1.044 109 T CB 1.016 69.887 68.868 0.005 0.000 0.993 109 T HN 0.564 nan 8.240 nan 0.000 0.535 110 S N 0.778 116.491 115.700 0.021 0.000 2.442 110 S HA 0.000 4.469 4.470 -0.001 0.000 0.236 110 S C 2.291 176.905 174.600 0.023 0.000 1.007 110 S CA 0.679 58.894 58.200 0.024 0.000 0.965 110 S CB -0.760 62.451 63.200 0.019 0.000 0.773 110 S HN 0.896 nan 8.310 nan 0.000 0.504 111 A N 0.800 123.632 122.820 0.020 0.000 2.168 111 A HA 0.035 4.355 4.320 -0.001 0.000 0.215 111 A C 1.021 178.617 177.584 0.021 0.000 1.152 111 A CA 0.519 52.567 52.037 0.018 0.000 0.716 111 A CB -0.047 18.962 19.000 0.014 0.000 0.794 111 A HN 0.320 nan 8.150 nan 0.000 0.465 112 Q N 0.592 120.409 119.800 0.029 0.000 2.327 112 Q HA 0.300 4.639 4.340 -0.001 0.000 0.254 112 Q C -0.727 175.293 176.000 0.034 0.000 0.952 112 Q CA 0.379 56.203 55.803 0.035 0.000 0.884 112 Q CB 0.513 29.282 28.738 0.052 0.000 1.224 112 Q HN 0.203 nan 8.270 nan 0.000 0.422 113 T N 3.304 117.874 114.554 0.027 0.000 2.753 113 T HA 0.482 4.831 4.350 -0.001 0.000 0.297 113 T C 0.603 175.320 174.700 0.029 0.000 0.981 113 T CA -0.472 61.642 62.100 0.024 0.000 0.956 113 T CB 0.383 69.260 68.868 0.014 0.000 0.936 113 T HN 0.263 nan 8.240 nan 0.000 0.463 120 T N 1.113 115.682 114.554 0.025 0.000 2.794 120 T HA 0.526 4.875 4.350 -0.001 0.000 0.280 120 T C -0.524 174.207 174.700 0.053 0.000 0.987 120 T CA -0.422 61.698 62.100 0.034 0.000 0.993 120 T CB 1.902 70.782 68.868 0.020 0.000 0.939 120 T HN 0.202 nan 8.240 nan 0.000 0.449 121 V N 5.025 124.978 119.914 0.066 0.000 2.427 121 V HA 0.205 4.324 4.120 -0.001 0.000 0.268 121 V C 1.283 177.387 176.094 0.017 0.000 1.046 121 V CA -0.177 62.157 62.300 0.056 0.000 0.970 121 V CB 0.575 32.452 31.823 0.089 0.000 1.001 121 V HN 0.768 nan 8.190 nan 0.000 0.476 122 R N 3.022 123.523 120.500 0.002 0.000 2.195 122 R HA 0.391 4.731 4.340 -0.001 0.000 0.197 122 R C 0.785 177.072 176.300 -0.023 0.000 0.990 122 R CA 0.843 56.940 56.100 -0.005 0.000 1.048 122 R CB 1.035 31.336 30.300 0.002 0.000 0.997 122 R HN 0.839 nan 8.270 nan 0.000 0.502 123 G N -0.631 108.142 108.800 -0.044 0.000 2.428 123 G HA2 0.106 4.065 3.960 -0.001 0.000 0.305 123 G HA3 0.106 4.065 3.960 -0.001 0.000 0.305 123 G C -1.205 173.638 174.900 -0.096 0.000 1.260 123 G CA -0.002 45.062 45.100 -0.060 0.000 0.853 123 G HN 0.009 nan 8.290 nan 0.000 0.480 124 S N -0.327 115.321 115.700 -0.086 0.000 2.617 124 S HA 0.481 4.950 4.470 -0.001 0.000 0.237 124 S C 0.421 174.994 174.600 -0.046 0.000 1.142 124 S CA 0.211 58.352 58.200 -0.098 0.000 1.167 124 S CB 0.267 63.390 63.200 -0.129 0.000 1.068 124 S HN 0.713 nan 8.310 nan 0.000 0.470 130 A N 2.331 125.200 122.820 0.081 0.000 2.322 130 A HA 0.810 5.129 4.320 -0.001 0.000 0.269 130 A C 0.118 177.748 177.584 0.076 0.000 1.094 130 A CA 0.360 52.445 52.037 0.079 0.000 0.807 130 A CB 0.926 19.988 19.000 0.104 0.000 1.047 130 A HN 0.614 nan 8.150 nan 0.000 0.487 131 A N 0.768 123.623 122.820 0.059 0.000 2.252 131 A HA 0.593 4.912 4.320 -0.001 0.000 0.305 131 A C 0.227 177.842 177.584 0.051 0.000 1.097 131 A CA -0.474 51.590 52.037 0.045 0.000 0.849 131 A CB 0.070 19.089 19.000 0.031 0.000 1.142 131 A HN 1.094 nan 8.150 nan 0.000 0.499 132 V N 0.538 120.472 119.914 0.034 0.000 2.763 132 V HA 0.392 4.511 4.120 -0.001 0.000 0.306 132 V C 1.647 177.765 176.094 0.040 0.000 1.059 132 V CA 1.918 64.239 62.300 0.034 0.000 1.138 132 V CB 0.224 32.055 31.823 0.013 0.000 0.940 132 V HN 1.947 nan 8.190 nan 0.000 0.489 133 G N 3.132 111.962 108.800 0.050 0.000 2.284 133 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.230 133 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.230 133 G C 0.514 175.449 174.900 0.058 0.000 1.021 133 G CA 0.187 45.315 45.100 0.047 0.000 0.619 133 G HN 1.556 nan 8.290 nan 0.000 0.510 134 A N 0.687 123.548 122.820 0.069 0.000 2.425 134 A HA 0.782 5.101 4.320 -0.001 0.000 0.242 134 A C 0.909 178.548 177.584 0.092 0.000 1.077 134 A CA 1.201 53.282 52.037 0.075 0.000 0.781 134 A CB 0.403 19.452 19.000 0.082 0.000 1.020 134 A HN 2.131 nan 8.150 nan 0.000 0.494 135 A N 0.702 123.569 122.820 0.078 0.000 2.340 135 A HA 0.610 4.929 4.320 -0.001 0.000 0.268 135 A C -0.124 177.514 177.584 0.089 0.000 1.100 135 A CA -0.191 51.892 52.037 0.076 0.000 0.803 135 A CB 0.648 19.680 19.000 0.053 0.000 1.043 135 A HN 2.035 nan 8.150 nan 0.000 0.488 136 V N 1.433 121.401 119.914 0.090 0.000 3.120 136 V HA 0.570 4.690 4.120 -0.001 0.000 0.303 136 V C -0.952 175.111 176.094 -0.052 0.000 1.238 136 V CA -0.496 61.857 62.300 0.087 0.000 1.008 136 V CB 1.834 33.803 31.823 0.242 0.000 1.064 136 V HN 1.217 nan 8.190 nan 0.000 0.434 137 c N 4.054 122.539 118.600 -0.191 0.000 2.848 137 c HA 0.949 5.518 4.570 -0.001 0.000 0.317 137 c C -0.370 173.301 174.090 -0.699 0.000 1.260 137 c CA -0.868 55.140 56.329 -0.536 0.000 1.656 137 c CB 1.899 43.933 42.510 -0.794 0.000 2.174 137 c HN 1.077 nan 8.230 nan 0.000 0.479 138 R N 0.344 120.256 120.500 -0.979 0.000 2.771 138 R HA 0.841 5.180 4.340 -0.001 0.000 0.274 138 R C -1.120 174.805 176.300 -0.626 0.000 0.987 138 R CA -0.267 55.228 56.100 -1.008 0.000 0.908 138 R CB 1.606 30.859 30.300 -1.744 0.000 1.213 138 R HN 0.593 nan 8.270 nan 0.000 0.468 139 S N 0.232 115.724 115.700 -0.347 0.000 2.557 139 S HA 0.852 5.321 4.470 -0.001 0.000 0.291 139 S C -0.903 173.626 174.600 -0.120 0.000 1.116 139 S CA -0.201 57.929 58.200 -0.116 0.000 0.992 139 S CB 1.595 64.829 63.200 0.056 0.000 1.028 139 S HN 0.968 nan 8.310 nan 0.000 0.484 140 G N 2.597 111.349 108.800 -0.081 0.000 2.660 140 G HA2 0.442 4.402 3.960 -0.001 0.000 0.290 140 G HA3 0.442 4.402 3.960 -0.001 0.000 0.290 140 G C -0.126 174.745 174.900 -0.049 0.000 1.432 140 G CA -0.823 44.238 45.100 -0.065 0.000 0.807 140 G HN 0.701 nan 8.290 nan 0.000 0.485 141 R N -1.049 119.422 120.500 -0.049 0.000 2.280 141 R HA 0.154 4.494 4.340 -0.001 0.000 0.207 141 R C 1.482 177.759 176.300 -0.039 0.000 1.043 141 R CA 2.018 58.091 56.100 -0.046 0.000 1.006 141 R CB -0.723 29.544 30.300 -0.055 0.000 0.885 141 R HN 0.353 nan 8.270 nan 0.000 0.467 142 T N -0.278 114.254 114.554 -0.037 0.000 2.925 142 T HA 0.045 4.395 4.350 -0.001 0.000 0.245 142 T C 0.827 175.512 174.700 -0.026 0.000 1.025 142 T CA 1.180 63.262 62.100 -0.029 0.000 1.149 142 T CB -0.071 68.782 68.868 -0.025 0.000 0.866 142 T HN 0.575 nan 8.240 nan 0.000 0.437 157 Y N 2.415 122.654 120.300 -0.102 0.000 2.353 157 Y HA 0.697 5.246 4.550 -0.002 0.000 0.340 157 Y C -0.376 175.450 175.900 -0.124 0.000 0.972 157 Y CA -0.464 57.561 58.100 -0.125 0.000 1.157 157 Y CB 1.215 39.617 38.460 -0.097 0.000 1.157 157 Y HN 0.266 nan 8.280 nan 0.000 0.495 158 Q N 4.999 124.540 119.800 -0.431 0.000 2.375 158 Q HA 0.538 4.877 4.340 -0.001 0.000 0.271 158 Q C -1.157 174.558 176.000 -0.474 0.000 1.074 158 Q CA -0.554 55.048 55.803 -0.335 0.000 0.808 158 Q CB 2.269 30.857 28.738 -0.251 0.000 1.327 158 Q HN 0.736 nan 8.270 nan 0.000 0.441 159 c N -0.015 118.411 118.600 -0.289 0.000 2.848 159 c HA 1.045 5.614 4.570 -0.001 0.000 0.317 159 c C 0.733 174.762 174.090 -0.103 0.000 1.260 159 c CA -0.286 55.904 56.329 -0.231 0.000 1.656 159 c CB 1.781 44.203 42.510 -0.146 0.000 2.174 159 c HN 1.023 nan 8.230 nan 0.000 0.479 160 G N 0.467 109.245 108.800 -0.037 0.000 2.435 160 G HA2 0.712 4.671 3.960 -0.001 0.000 0.296 160 G HA3 0.712 4.671 3.960 -0.001 0.000 0.296 160 G C -1.022 173.930 174.900 0.088 0.000 1.240 160 G CA 0.356 45.479 45.100 0.038 0.000 0.872 160 G HN 0.990 nan 8.290 nan 0.000 0.480 161 T N -1.818 112.811 114.554 0.126 0.000 2.906 161 T HA 0.711 5.061 4.350 -0.001 0.000 0.295 161 T C -0.285 174.524 174.700 0.182 0.000 1.075 161 T CA -0.669 61.512 62.100 0.135 0.000 1.005 161 T CB 1.710 70.632 68.868 0.089 0.000 1.136 161 T HN 0.582 nan 8.240 nan 0.000 0.498 162 I N 2.683 123.359 120.570 0.177 0.000 2.471 162 I HA 0.200 4.369 4.170 -0.001 0.000 0.286 162 I C 1.613 177.781 176.117 0.085 0.000 1.079 162 I CA -0.281 61.114 61.300 0.159 0.000 1.398 162 I CB 1.309 39.406 38.000 0.161 0.000 1.403 162 I HN 1.043 nan 8.210 nan 0.000 0.530 163 T N 1.820 116.407 114.554 0.055 0.000 2.971 163 T HA 0.569 4.918 4.350 -0.001 0.000 0.252 163 T C 0.319 175.017 174.700 -0.003 0.000 1.022 163 T CA 0.017 62.135 62.100 0.029 0.000 0.980 163 T CB 0.564 69.454 68.868 0.036 0.000 1.044 163 T HN 0.687 nan 8.240 nan 0.000 0.501 164 A N 0.437 123.236 122.820 -0.035 0.000 2.590 164 A HA 0.655 4.974 4.320 -0.001 0.000 0.296 164 A C -1.570 175.947 177.584 -0.112 0.000 1.050 164 A CA -1.115 50.886 52.037 -0.060 0.000 0.697 164 A CB 1.233 20.198 19.000 -0.058 0.000 1.277 164 A HN 0.197 nan 8.150 nan 0.000 0.411 165 K N 0.762 121.098 120.400 -0.107 0.000 2.350 165 K HA 0.550 4.869 4.320 -0.001 0.000 0.241 165 K C 0.032 176.559 176.600 -0.122 0.000 0.994 165 K CA -1.029 55.172 56.287 -0.143 0.000 0.839 165 K CB 1.314 33.749 32.500 -0.107 0.000 1.244 165 K HN 0.817 nan 8.250 nan 0.000 0.443 166 N N 0.649 119.267 118.700 -0.138 0.000 2.740 166 N HA -0.160 4.580 4.740 -0.001 0.000 0.248 166 N C -1.007 174.439 175.510 -0.106 0.000 1.062 166 N CA 0.151 53.134 53.050 -0.111 0.000 0.704 166 N CB -0.547 37.892 38.487 -0.081 0.000 0.968 166 N HN 0.226 nan 8.380 nan 0.000 0.547 167 V N 0.901 120.738 119.914 -0.129 0.000 2.732 167 V HA 0.257 4.376 4.120 -0.001 0.000 0.297 167 V C 1.015 177.035 176.094 -0.123 0.000 1.060 167 V CA 0.002 62.233 62.300 -0.117 0.000 1.038 167 V CB 1.778 33.526 31.823 -0.125 0.000 1.003 167 V HN 0.172 nan 8.190 nan 0.000 0.481 168 T N 3.731 118.214 114.554 -0.119 0.000 2.795 168 T HA 0.651 5.000 4.350 -0.001 0.000 0.282 168 T C -0.002 174.585 174.700 -0.188 0.000 0.980 168 T CA -0.206 61.808 62.100 -0.144 0.000 1.012 168 T CB 1.388 70.183 68.868 -0.120 0.000 0.936 168 T HN 0.946 nan 8.240 nan 0.000 0.457 169 A N 3.649 126.288 122.820 -0.303 0.000 2.317 169 A HA 0.650 4.969 4.320 -0.001 0.000 0.327 169 A C -0.090 177.173 177.584 -0.534 0.000 1.178 169 A CA -0.905 50.850 52.037 -0.470 0.000 0.817 169 A CB 0.523 19.020 19.000 -0.838 0.000 1.189 169 A HN 0.734 nan 8.150 nan 0.000 0.489 170 N N 2.161 120.652 118.700 -0.349 0.000 2.609 170 N HA 0.330 5.070 4.740 -0.001 0.000 0.234 170 N C -1.272 174.189 175.510 -0.082 0.000 1.001 170 N CA 0.114 53.042 53.050 -0.203 0.000 0.926 170 N CB 0.590 39.022 38.487 -0.092 0.000 1.130 170 N HN 0.565 nan 8.380 nan 0.000 0.510 174 E N 0.282 120.557 120.200 0.126 0.000 2.285 174 E HA 0.424 4.773 4.350 -0.001 0.000 0.194 174 E C 0.973 177.547 176.600 -0.043 0.000 0.997 174 E CA 1.179 57.611 56.400 0.053 0.000 0.845 174 E CB 0.336 30.082 29.700 0.077 0.000 0.782 174 E HN 1.188 nan 8.360 nan 0.000 0.491 175 G N -0.621 108.153 108.800 -0.043 0.000 2.361 175 G HA2 0.371 4.330 3.960 -0.001 0.000 0.305 175 G HA3 0.371 4.330 3.960 -0.001 0.000 0.305 175 G C -1.264 173.561 174.900 -0.126 0.000 1.367 175 G CA -0.680 44.362 45.100 -0.098 0.000 0.951 175 G HN 0.236 nan 8.290 nan 0.000 0.615 176 A N -0.963 121.772 122.820 -0.142 0.000 2.351 176 A HA 0.776 5.095 4.320 -0.001 0.000 0.257 176 A C 0.082 177.549 177.584 -0.196 0.000 1.087 176 A CA -0.189 51.738 52.037 -0.183 0.000 0.798 176 A CB 1.134 20.051 19.000 -0.138 0.000 1.033 176 A HN 1.759 nan 8.150 nan 0.000 0.488 177 V N 2.861 122.634 119.914 -0.234 0.000 2.531 177 V HA 0.456 4.575 4.120 -0.001 0.000 0.301 177 V C 0.063 176.073 176.094 -0.140 0.000 1.034 177 V CA -0.575 61.642 62.300 -0.138 0.000 0.865 177 V CB 1.568 33.362 31.823 -0.047 0.000 0.995 177 V HN 1.009 nan 8.190 nan 0.000 0.424 178 R N 2.210 122.658 120.500 -0.087 0.000 2.828 178 R HA 0.690 5.029 4.340 -0.001 0.000 0.264 178 R C 0.942 177.200 176.300 -0.070 0.000 1.022 178 R CA -0.181 55.868 56.100 -0.086 0.000 1.021 178 R CB 1.696 31.953 30.300 -0.072 0.000 1.163 178 R HN 1.054 nan 8.270 nan 0.000 0.494 179 G N 0.850 109.600 108.800 -0.084 0.000 2.136 179 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.242 179 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.242 179 G C -0.031 174.795 174.900 -0.124 0.000 0.989 179 G CA -0.121 44.927 45.100 -0.086 0.000 0.682 179 G HN 0.316 nan 8.290 nan 0.000 0.522 180 L N 0.814 121.946 121.223 -0.152 0.000 2.395 180 L HA 0.525 4.864 4.340 -0.001 0.000 0.269 180 L C 0.891 177.541 176.870 -0.367 0.000 1.133 180 L CA -0.383 54.316 54.840 -0.234 0.000 0.812 180 L CB 1.082 43.036 42.059 -0.175 0.000 1.125 180 L HN 0.114 nan 8.230 nan 0.000 0.452 181 T N 1.575 115.720 114.554 -0.682 0.000 2.907 181 T HA 0.270 4.619 4.350 -0.001 0.000 0.284 181 T C -0.399 173.836 174.700 -0.774 0.000 1.004 181 T CA -0.459 61.154 62.100 -0.811 0.000 1.063 181 T CB 1.607 69.702 68.868 -1.289 0.000 0.992 181 T HN 0.499 nan 8.240 nan 0.000 0.483 182 Q N 0.912 120.460 119.800 -0.419 0.000 2.312 182 Q HA 0.644 4.983 4.340 -0.001 0.000 0.263 182 Q C -0.538 175.417 176.000 -0.076 0.000 0.995 182 Q CA -0.733 54.940 55.803 -0.217 0.000 0.853 182 Q CB 1.342 30.016 28.738 -0.106 0.000 1.300 182 Q HN 0.881 nan 8.270 nan 0.000 0.448 183 G N 1.562 110.404 108.800 0.069 0.000 2.730 183 G HA2 0.322 4.281 3.960 -0.001 0.000 0.289 183 G HA3 0.322 4.281 3.960 -0.001 0.000 0.289 183 G C -0.612 174.458 174.900 0.283 0.000 1.341 183 G CA -0.814 44.451 45.100 0.276 0.000 0.932 183 G HN 0.792 nan 8.290 nan 0.000 0.481 184 N N -1.030 117.820 118.700 0.250 0.000 2.282 184 N HA 0.409 5.148 4.740 -0.001 0.000 0.240 184 N C 0.584 176.180 175.510 0.144 0.000 1.182 184 N CA 0.176 53.329 53.050 0.172 0.000 0.874 184 N CB 0.753 39.305 38.487 0.107 0.000 1.126 184 N HN 0.629 nan 8.380 nan 0.000 0.516 190 A N 0.262 123.097 122.820 0.025 0.000 2.586 190 A HA 1.031 5.351 4.320 -0.001 0.000 0.290 190 A C -0.431 177.172 177.584 0.032 0.000 1.086 190 A CA 0.180 52.230 52.037 0.022 0.000 0.665 190 A CB 0.923 19.976 19.000 0.088 0.000 1.279 190 A HN 2.907 nan 8.150 nan 0.000 0.423 191 G N -0.416 108.398 108.800 0.023 0.000 2.725 191 G HA2 0.595 4.555 3.960 -0.001 0.000 0.288 191 G HA3 0.595 4.555 3.960 -0.001 0.000 0.288 191 G C -1.052 173.858 174.900 0.016 0.000 1.399 191 G CA -0.969 44.141 45.100 0.017 0.000 0.859 191 G HN 0.758 nan 8.290 nan 0.000 0.479 192 R N -0.326 120.178 120.500 0.007 0.000 2.458 192 R HA 0.381 4.720 4.340 -0.001 0.000 0.303 192 R C 1.251 177.545 176.300 -0.011 0.000 1.013 192 R CA 1.615 57.715 56.100 -0.001 0.000 1.026 192 R CB 0.505 30.798 30.300 -0.011 0.000 0.948 192 R HN 1.294 nan 8.270 nan 0.000 0.417 193 G N 2.563 111.356 108.800 -0.012 0.000 2.316 193 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.203 193 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.203 193 G C 0.467 175.345 174.900 -0.037 0.000 0.999 193 G CA -0.102 44.973 45.100 -0.041 0.000 0.649 193 G HN 0.592 nan 8.290 nan 0.000 0.489 194 D N 1.388 121.786 120.400 -0.002 0.000 2.347 194 D HA 0.190 4.829 4.640 -0.001 0.000 0.213 194 D C 1.420 177.750 176.300 0.050 0.000 0.985 194 D CA 0.773 54.779 54.000 0.009 0.000 0.879 194 D CB 0.086 40.895 40.800 0.015 0.000 0.919 194 D HN 0.381 nan 8.370 nan 0.000 0.526 195 S N -0.572 115.170 115.700 0.070 0.000 2.558 195 S HA 0.276 4.745 4.470 -0.001 0.000 0.291 195 S C 1.641 176.268 174.600 0.045 0.000 1.306 195 S CA 0.723 58.983 58.200 0.099 0.000 1.056 195 S CB 0.954 64.197 63.200 0.071 0.000 0.836 195 S HN 0.459 nan 8.310 nan 0.000 0.504 196 G N 1.840 110.696 108.800 0.094 0.000 2.267 196 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.257 196 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.257 196 G C 0.463 175.433 174.900 0.117 0.000 0.998 196 G CA 0.049 45.226 45.100 0.128 0.000 0.620 196 G HN 1.166 nan 8.290 nan 0.000 0.529 197 G N 0.315 109.162 108.800 0.079 0.000 2.606 197 G HA2 0.514 4.474 3.960 -0.001 0.000 0.252 197 G HA3 0.514 4.474 3.960 -0.001 0.000 0.252 197 G C 0.504 175.389 174.900 -0.026 0.000 1.206 197 G CA 0.778 45.864 45.100 -0.023 0.000 0.861 197 G HN 1.103 nan 8.290 nan 0.000 0.561 198 S N -0.494 115.068 115.700 -0.230 0.000 2.549 198 S HA 0.178 4.647 4.470 -0.001 0.000 0.283 198 S C -1.049 173.530 174.600 -0.034 0.000 1.320 198 S CA 0.076 58.096 58.200 -0.301 0.000 1.058 198 S CB 0.638 63.556 63.200 -0.471 0.000 0.882 198 S HN 0.467 nan 8.310 nan 0.000 0.498 199 W N 2.315 123.584 121.300 -0.052 0.000 2.532 199 W HA 0.760 5.419 4.660 -0.001 0.000 0.321 199 W C 0.130 176.625 176.519 -0.040 0.000 1.037 199 W CA -0.448 56.768 57.345 -0.215 0.000 1.220 199 W CB 0.860 29.892 29.460 -0.713 0.000 1.361 199 W HN 0.604 nan 8.180 nan 0.000 0.468 200 I N 1.079 121.726 120.570 0.129 0.000 3.747 200 I HA 0.272 4.441 4.170 -0.001 0.000 0.292 200 I C 1.039 177.208 176.117 0.087 0.000 1.173 200 I CA -0.380 61.009 61.300 0.149 0.000 1.233 200 I CB 1.043 39.184 38.000 0.235 0.000 1.254 200 I HN 0.280 nan 8.210 nan 0.000 0.419 201 S N 1.057 116.808 115.700 0.085 0.000 2.475 201 S HA 0.424 4.893 4.470 -0.001 0.000 0.224 201 S C 0.900 175.540 174.600 0.066 0.000 1.042 201 S CA 0.257 58.513 58.200 0.092 0.000 0.935 201 S CB -0.182 63.065 63.200 0.078 0.000 0.801 201 S HN 0.704 nan 8.310 nan 0.000 0.509 208 Q N 1.339 121.152 119.800 0.021 0.000 2.349 208 Q HA 0.606 4.946 4.340 -0.001 0.000 0.254 208 Q C 0.286 176.271 176.000 -0.026 0.000 0.980 208 Q CA -0.243 55.553 55.803 -0.012 0.000 0.924 208 Q CB 1.678 30.419 28.738 0.004 0.000 1.209 208 Q HN 0.403 nan 8.270 nan 0.000 0.445 209 A N 3.463 126.202 122.820 -0.135 0.000 2.491 209 A HA 0.071 4.390 4.320 -0.001 0.000 0.261 209 A C 0.868 178.361 177.584 -0.152 0.000 1.101 209 A CA -0.023 51.846 52.037 -0.281 0.000 0.772 209 A CB 0.322 18.770 19.000 -0.921 0.000 1.043 209 A HN 0.584 nan 8.150 nan 0.000 0.501 210 Q N 1.757 121.548 119.800 -0.015 0.000 2.304 210 Q HA 0.292 4.631 4.340 -0.001 0.000 0.204 210 Q C 0.997 177.046 176.000 0.082 0.000 0.936 210 Q CA 1.297 57.109 55.803 0.015 0.000 0.878 210 Q CB 0.373 29.044 28.738 -0.112 0.000 0.983 210 Q HN 1.108 nan 8.270 nan 0.000 0.516 211 G N -0.225 108.638 108.800 0.105 0.000 2.323 211 G HA2 0.371 4.331 3.960 -0.001 0.000 0.291 211 G HA3 0.371 4.331 3.960 -0.001 0.000 0.291 211 G C -1.646 173.479 174.900 0.375 0.000 1.278 211 G CA -0.201 45.074 45.100 0.292 0.000 0.860 211 G HN 0.160 nan 8.290 nan 0.000 0.504 212 V N -2.722 117.412 119.914 0.367 0.000 2.680 212 V HA 0.831 4.950 4.120 -0.001 0.000 0.309 212 V C 0.294 176.607 176.094 0.364 0.000 1.052 212 V CA -0.956 61.557 62.300 0.355 0.000 0.908 212 V CB 1.614 33.613 31.823 0.293 0.000 1.001 212 V HN 1.148 nan 8.190 nan 0.000 0.431 213 M N 3.785 123.658 119.600 0.456 0.000 2.284 213 M HA 0.220 4.699 4.480 -0.001 0.000 0.351 213 M C 1.048 177.557 176.300 0.348 0.000 1.443 213 M CA 1.287 56.884 55.300 0.494 0.000 1.031 213 M CB 0.840 33.715 32.600 0.460 0.000 1.893 213 M HN 1.091 nan 8.290 nan 0.000 0.456 214 S N 2.658 118.562 115.700 0.340 0.000 2.694 214 S HA 0.649 5.118 4.470 -0.001 0.000 0.225 214 S C 0.423 175.203 174.600 0.300 0.000 1.012 214 S CA 0.357 58.772 58.200 0.357 0.000 0.896 214 S CB 0.074 63.488 63.200 0.357 0.000 0.838 214 S HN 0.930 nan 8.310 nan 0.000 0.604 215 G N -0.292 108.680 108.800 0.286 0.000 2.608 215 G HA2 0.718 4.678 3.960 -0.001 0.000 0.291 215 G HA3 0.718 4.678 3.960 -0.001 0.000 0.291 215 G C -1.645 173.389 174.900 0.222 0.000 1.425 215 G CA -0.000 45.224 45.100 0.207 0.000 0.787 215 G HN 0.911 nan 8.290 nan 0.000 0.484 216 A N -0.140 122.784 122.820 0.172 0.000 2.608 216 A HA 0.651 4.970 4.320 -0.001 0.000 0.292 216 A C -0.849 176.804 177.584 0.116 0.000 1.066 216 A CA -0.635 51.493 52.037 0.153 0.000 0.676 216 A CB 1.344 20.435 19.000 0.151 0.000 1.277 216 A HN 1.354 nan 8.150 nan 0.000 0.413 217 N N 1.229 119.988 118.700 0.098 0.000 2.895 217 N HA 0.271 5.010 4.740 -0.001 0.000 0.277 217 N C 0.317 175.862 175.510 0.058 0.000 1.185 217 N CA 0.400 53.494 53.050 0.074 0.000 1.106 217 N CB -0.285 38.240 38.487 0.063 0.000 1.422 217 N HN 0.896 nan 8.380 nan 0.000 0.521 218 V N 0.159 120.105 119.914 0.052 0.000 3.641 218 V HA 0.200 4.319 4.120 -0.001 0.000 0.286 218 V C 1.419 177.531 176.094 0.030 0.000 1.027 218 V CA -0.689 61.635 62.300 0.038 0.000 1.032 218 V CB -0.219 31.622 31.823 0.030 0.000 1.238 218 V HN 0.565 nan 8.190 nan 0.000 0.439 219 N N -0.719 117.989 118.700 0.013 0.000 2.294 219 N HA -0.173 4.566 4.740 -0.001 0.000 0.218 219 N C 0.881 176.406 175.510 0.025 0.000 1.183 219 N CA 1.557 54.618 53.050 0.019 0.000 0.830 219 N CB -1.133 37.361 38.487 0.011 0.000 0.841 219 N HN 1.200 nan 8.380 nan 0.000 0.340 220 c N -4.749 113.862 118.600 0.018 0.000 5.833 220 c HA -0.020 4.549 4.570 -0.001 0.000 0.243 220 c C 1.296 175.393 174.090 0.011 0.000 1.619 220 c CA 0.307 56.642 56.329 0.010 0.000 1.419 220 c CB -2.204 40.306 42.510 0.001 0.000 2.470 220 c HN 1.030 nan 8.230 nan 0.000 0.584 221 G N 0.614 109.421 108.800 0.012 0.000 3.882 221 G HA2 0.456 4.415 3.960 -0.001 0.000 0.283 221 G HA3 0.456 4.415 3.960 -0.001 0.000 0.283 221 G C 0.868 175.776 174.900 0.014 0.000 1.283 221 G CA 1.285 46.392 45.100 0.011 0.000 1.402 221 G HN 1.694 nan 8.290 nan 0.000 0.618 222 S N -0.467 115.253 115.700 0.033 0.000 2.429 222 S HA -0.451 4.019 4.470 -0.001 0.000 0.279 222 S C 1.445 176.063 174.600 0.031 0.000 1.375 222 S CA 2.323 60.541 58.200 0.030 0.000 1.469 222 S CB -0.916 62.298 63.200 0.023 0.000 1.926 222 S HN 0.566 nan 8.310 nan 0.000 0.772 223 Q N 0.483 120.302 119.800 0.032 0.000 2.282 223 Q HA 0.271 4.611 4.340 -0.001 0.000 0.206 223 Q C 0.375 176.399 176.000 0.040 0.000 0.878 223 Q CA -0.203 55.619 55.803 0.031 0.000 0.944 223 Q CB 0.445 29.199 28.738 0.027 0.000 1.100 223 Q HN 0.617 nan 8.270 nan 0.000 0.509 224 R N 0.472 121.003 120.500 0.051 0.000 2.410 224 R HA 0.359 4.698 4.340 -0.001 0.000 0.288 224 R C -0.332 176.014 176.300 0.077 0.000 1.051 224 R CA -0.060 56.080 56.100 0.068 0.000 1.021 224 R CB 1.383 31.732 30.300 0.081 0.000 1.032 224 R HN -0.158 nan 8.270 nan 0.000 0.481 225 S N 1.241 116.992 115.700 0.085 0.000 2.746 225 S HA 0.294 4.764 4.470 -0.001 0.000 0.273 225 S C -1.217 173.455 174.600 0.121 0.000 1.172 225 S CA -0.575 57.673 58.200 0.081 0.000 1.116 225 S CB 0.850 64.081 63.200 0.052 0.000 1.057 225 S HN 0.511 nan 8.310 nan 0.000 0.483 226 S N 5.182 120.985 115.700 0.172 0.000 2.498 226 S HA 0.608 5.077 4.470 -0.001 0.000 0.317 226 S C -0.697 174.010 174.600 0.178 0.000 1.090 226 S CA -0.626 57.736 58.200 0.270 0.000 1.089 226 S CB 0.762 64.235 63.200 0.455 0.000 0.997 226 S HN 0.714 nan 8.310 nan 0.000 0.470 227 L N 4.346 125.647 121.223 0.129 0.000 2.329 227 L HA 0.746 5.085 4.340 -0.001 0.000 0.279 227 L C -0.687 176.171 176.870 -0.020 0.000 1.014 227 L CA -0.963 53.848 54.840 -0.048 0.000 0.814 227 L CB 1.022 43.081 42.059 -0.000 0.000 1.257 227 L HN 0.673 nan 8.230 nan 0.000 0.424 228 F N -0.614 119.104 119.950 -0.387 0.000 2.577 228 F HA 0.709 5.235 4.527 -0.001 0.000 0.318 228 F C -0.314 175.383 175.800 -0.171 0.000 1.065 228 F CA -1.269 56.511 58.000 -0.367 0.000 0.929 228 F CB 1.359 39.784 39.000 -0.959 0.000 1.237 228 F HN 0.379 nan 8.300 nan 0.000 0.468 229 E N 2.296 122.617 120.200 0.202 0.000 2.229 229 E HA 0.295 4.645 4.350 -0.001 0.000 0.283 229 E C -0.605 176.159 176.600 0.274 0.000 1.030 229 E CA -0.312 56.190 56.400 0.170 0.000 0.836 229 E CB 0.652 30.482 29.700 0.216 0.000 1.068 229 E HN 0.650 nan 8.360 nan 0.000 0.401 230 R N 3.605 124.204 120.500 0.165 0.000 2.570 230 R HA 0.019 4.358 4.340 -0.001 0.000 0.277 230 R C 0.938 177.349 176.300 0.184 0.000 1.039 230 R CA -0.310 55.912 56.100 0.203 0.000 1.065 230 R CB 0.363 30.713 30.300 0.082 0.000 0.964 230 R HN 0.621 nan 8.270 nan 0.000 0.428 231 L N 3.254 124.582 121.223 0.175 0.000 2.072 231 L HA -0.143 4.196 4.340 -0.001 0.000 0.205 231 L C 1.901 178.811 176.870 0.067 0.000 1.079 231 L CA 1.772 56.689 54.840 0.127 0.000 0.752 231 L CB -0.353 41.730 42.059 0.039 0.000 0.906 231 L HN 0.622 nan 8.230 nan 0.000 0.436 232 Q N 0.137 119.960 119.800 0.039 0.000 2.077 232 Q HA -0.170 4.170 4.340 -0.001 0.000 0.206 232 Q C -0.497 175.503 176.000 0.000 0.000 0.989 232 Q CA 2.430 58.238 55.803 0.008 0.000 0.853 232 Q CB -1.259 27.481 28.738 0.003 0.000 0.907 232 Q HN 0.489 nan 8.270 nan 0.000 0.418 233 P HA -0.153 nan 4.420 nan 0.000 0.220 233 P C 1.042 178.314 177.300 -0.045 0.000 1.148 233 P CA 1.259 64.345 63.100 -0.024 0.000 0.803 233 P CB -0.073 31.618 31.700 -0.015 0.000 0.782 234 I N -0.738 119.841 120.570 0.014 0.000 2.286 234 I HA -0.171 3.999 4.170 -0.001 0.000 0.245 234 I C 2.654 178.788 176.117 0.029 0.000 1.104 234 I CA 0.977 62.307 61.300 0.050 0.000 1.397 234 I CB -0.645 37.472 38.000 0.196 0.000 1.072 234 I HN -0.156 nan 8.210 nan 0.000 0.417 235 L N 0.584 121.819 121.223 0.019 0.000 2.046 235 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 235 L C 2.815 179.655 176.870 -0.051 0.000 1.077 235 L CA 1.806 56.639 54.840 -0.013 0.000 0.747 235 L CB -0.678 41.367 42.059 -0.023 0.000 0.896 235 L HN 0.364 nan 8.230 nan 0.000 0.432 236 S N -1.137 114.524 115.700 -0.064 0.000 2.395 236 S HA -0.218 4.251 4.470 -0.001 0.000 0.225 236 S C 1.916 176.446 174.600 -0.116 0.000 1.027 236 S CA 0.704 58.860 58.200 -0.074 0.000 0.965 236 S CB -0.302 62.862 63.200 -0.060 0.000 0.812 236 S HN 0.430 nan 8.310 nan 0.000 0.482 237 Q N -0.077 119.602 119.800 -0.202 0.000 2.124 237 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 237 Q C 0.851 176.615 176.000 -0.393 0.000 0.977 237 Q CA 1.500 57.088 55.803 -0.357 0.000 0.850 237 Q CB -0.160 28.233 28.738 -0.575 0.000 0.901 237 Q HN 0.750 nan 8.270 nan 0.000 0.429 238 Y N -1.181 119.083 120.300 -0.061 0.000 2.458 238 Y HA 0.339 4.889 4.550 -0.000 0.000 0.256 238 Y C 1.088 176.865 175.900 -0.205 0.000 1.159 238 Y CA 0.141 58.162 58.100 -0.132 0.000 1.261 238 Y CB 0.764 39.061 38.460 -0.272 0.000 1.119 238 Y HN 0.224 nan 8.280 nan 0.000 0.524 239 G N 1.181 109.955 108.800 -0.044 0.000 2.246 239 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.273 239 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.273 239 G C -0.247 174.574 174.900 -0.132 0.000 1.055 239 G CA 0.034 45.091 45.100 -0.072 0.000 0.851 239 G HN 0.284 nan 8.290 nan 0.000 0.500 240 L N 0.050 121.181 121.223 -0.153 0.000 2.343 240 L HA 0.701 5.041 4.340 -0.001 0.000 0.275 240 L C 0.509 177.315 176.870 -0.107 0.000 1.056 240 L CA -0.738 53.984 54.840 -0.196 0.000 0.804 240 L CB 1.915 43.837 42.059 -0.229 0.000 1.203 240 L HN 0.150 nan 8.230 nan 0.000 0.440 241 S N 2.043 117.690 115.700 -0.088 0.000 2.482 241 S HA 0.495 4.965 4.470 -0.001 0.000 0.303 241 S C -0.625 173.955 174.600 -0.033 0.000 1.091 241 S CA -0.572 57.596 58.200 -0.053 0.000 1.057 241 S CB 1.936 65.111 63.200 -0.041 0.000 1.031 241 S HN 0.319 nan 8.310 nan 0.000 0.485 242 L N 3.649 124.854 121.223 -0.030 0.000 2.416 242 L HA 0.345 4.684 4.340 -0.001 0.000 0.272 242 L C -0.561 176.310 176.870 0.002 0.000 1.161 242 L CA 0.148 54.978 54.840 -0.017 0.000 0.845 242 L CB 0.638 42.654 42.059 -0.071 0.000 1.119 242 L HN 0.455 nan 8.230 nan 0.000 0.464 243 V N 4.733 124.668 119.914 0.035 0.000 2.455 243 V HA 0.367 4.486 4.120 -0.001 0.000 0.273 243 V C 0.525 176.638 176.094 0.033 0.000 1.045 243 V CA -0.011 62.312 62.300 0.038 0.000 0.976 243 V CB 0.580 32.440 31.823 0.061 0.000 0.993 243 V HN 0.991 nan 8.190 nan 0.000 0.475 244 T N 2.252 116.816 114.554 0.017 0.000 2.926 244 T HA 0.929 5.278 4.350 -0.001 0.000 0.289 244 T C -0.043 174.666 174.700 0.015 0.000 1.054 244 T CA -0.278 61.830 62.100 0.012 0.000 1.015 244 T CB 2.278 71.143 68.868 -0.004 0.000 1.167 244 T HN 0.902 nan 8.240 nan 0.000 0.526 245 G N 0.000 108.809 108.800 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