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 2alp_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 AXXXcMGRGD 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 53.046 53.050 -0.007 0.000 0.885 15 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 16 I N 2.249 122.810 120.570 -0.015 0.000 2.301 16 I HA 0.382 4.552 4.170 -0.001 0.000 0.292 16 I C 0.046 176.130 176.117 -0.055 0.000 1.046 16 I CA -0.506 60.763 61.300 -0.050 0.000 1.282 16 I CB 0.270 38.277 38.000 0.011 0.000 1.409 16 I HN 0.149 nan 8.210 nan 0.000 0.484 17 V N 4.923 124.776 119.914 -0.101 0.000 2.735 17 V HA 0.593 4.712 4.120 -0.001 0.000 0.310 17 V C 0.720 176.724 176.094 -0.150 0.000 1.061 17 V CA -0.905 61.343 62.300 -0.087 0.000 0.913 17 V CB 2.126 33.907 31.823 -0.069 0.000 1.005 17 V HN 0.878 nan 8.190 nan 0.000 0.428 18 G N 1.921 110.633 108.800 -0.146 0.000 2.432 18 G HA2 0.510 4.469 3.960 -0.001 0.000 0.239 18 G HA3 0.510 4.469 3.960 -0.001 0.000 0.239 18 G C 0.451 175.235 174.900 -0.192 0.000 1.291 18 G CA 0.891 45.838 45.100 -0.255 0.000 0.863 18 G HN 1.744 nan 8.290 nan 0.000 0.560 32 E N 2.550 122.731 120.200 -0.032 0.000 2.366 32 E HA 0.451 4.800 4.350 -0.001 0.000 0.266 32 E C -1.799 174.834 176.600 0.055 0.000 1.051 32 E CA -0.326 56.059 56.400 -0.026 0.000 0.884 32 E CB 1.035 30.708 29.700 -0.046 0.000 1.006 32 E HN 0.559 nan 8.360 nan 0.000 0.417 33 Y N 0.103 120.363 120.300 -0.067 0.000 2.588 33 Y HA 0.539 5.087 4.550 -0.002 0.000 0.343 33 Y C -1.018 174.880 175.900 -0.003 0.000 1.065 33 Y CA -1.096 56.989 58.100 -0.025 0.000 1.038 33 Y CB 0.987 39.451 38.460 0.007 0.000 1.297 33 Y HN 0.405 nan 8.280 nan 0.000 0.467 34 S N 1.764 117.467 115.700 0.007 0.000 2.664 34 S HA 0.836 5.305 4.470 -0.001 0.000 0.304 34 S C -1.160 173.458 174.600 0.029 0.000 1.099 34 S CA -0.694 57.457 58.200 -0.082 0.000 1.003 34 S CB 1.701 64.882 63.200 -0.032 0.000 1.092 34 S HN 0.599 nan 8.310 nan 0.000 0.525 35 I N 2.294 122.847 120.570 -0.027 0.000 2.418 35 I HA 0.451 4.621 4.170 -0.001 0.000 0.287 35 I C -0.169 175.954 176.117 0.009 0.000 1.008 35 I CA -0.167 61.153 61.300 0.033 0.000 1.104 35 I CB 1.009 39.016 38.000 0.013 0.000 1.264 35 I HN 0.741 nan 8.210 nan 0.000 0.438 39 A N -0.376 122.431 122.820 -0.022 0.000 1.845 39 A HA 0.504 4.824 4.320 -0.001 0.000 0.188 39 A C 0.630 178.187 177.584 -0.046 0.000 2.173 39 A CA 0.372 52.392 52.037 -0.028 0.000 1.255 39 A CB -0.179 18.809 19.000 -0.020 0.000 0.999 39 A HN 0.035 nan 8.150 nan 0.000 0.634 40 S N 0.074 115.740 115.700 -0.057 0.000 2.593 40 S HA 0.588 5.058 4.470 -0.001 0.000 0.269 40 S C -0.456 174.058 174.600 -0.143 0.000 1.334 40 S CA 0.018 58.167 58.200 -0.085 0.000 1.015 40 S CB 0.450 63.601 63.200 -0.082 0.000 0.912 40 S HN 0.354 nan 8.310 nan 0.000 0.541 41 L N 1.020 122.141 121.223 -0.171 0.000 2.362 41 L HA 0.648 4.988 4.340 -0.001 0.000 0.271 41 L C -0.522 176.152 176.870 -0.327 0.000 1.002 41 L CA -0.617 54.069 54.840 -0.257 0.000 0.818 41 L CB 1.774 43.733 42.059 -0.167 0.000 1.298 41 L HN 0.668 nan 8.230 nan 0.000 0.420 42 c N -0.211 118.050 118.600 -0.564 0.000 3.321 42 c HA 0.734 5.304 4.570 -0.001 0.000 0.363 42 c C 0.507 174.384 174.090 -0.356 0.000 1.705 42 c CA -0.185 55.869 56.329 -0.457 0.000 1.298 42 c CB 2.280 44.505 42.510 -0.475 0.000 2.086 42 c HN 0.961 nan 8.230 nan 0.000 0.438 43 S N -0.857 114.811 115.700 -0.054 0.000 4.302 43 S HA 0.765 5.235 4.470 -0.001 0.000 0.218 43 S C 0.644 175.354 174.600 0.183 0.000 1.068 43 S CA 0.429 58.662 58.200 0.055 0.000 1.744 43 S CB 0.692 63.880 63.200 -0.020 0.000 0.931 43 S HN 1.047 nan 8.310 nan 0.000 0.734 44 G N -0.271 108.437 108.800 -0.154 0.000 2.508 44 G HA2 0.552 4.511 3.960 -0.001 0.000 0.167 44 G HA3 0.552 4.511 3.960 -0.001 0.000 0.167 44 G C -1.134 173.339 174.900 -0.713 0.000 1.534 44 G CA -0.078 44.844 45.100 -0.297 0.000 0.707 44 G HN 0.387 nan 8.290 nan 0.000 0.717 45 F N 0.776 120.800 119.950 0.123 0.000 2.619 45 F HA 0.618 5.144 4.527 -0.000 0.000 0.308 45 F C 0.059 175.941 175.800 0.137 0.000 1.097 45 F CA -0.844 57.213 58.000 0.095 0.000 0.953 45 F CB 2.295 41.348 39.000 0.089 0.000 1.287 45 F HN 0.020 nan 8.300 nan 0.000 0.446 46 S N 1.665 117.536 115.700 0.285 0.000 2.549 46 S HA 0.631 5.100 4.470 -0.001 0.000 0.279 46 S C -0.300 174.418 174.600 0.197 0.000 1.321 46 S CA -0.527 57.806 58.200 0.222 0.000 1.054 46 S CB 0.806 64.094 63.200 0.146 0.000 0.899 46 S HN 0.567 nan 8.310 nan 0.000 0.497 47 V N -0.405 119.606 119.914 0.162 0.000 3.202 47 V HA 0.830 4.949 4.120 -0.001 0.000 0.306 47 V C 0.878 176.997 176.094 0.041 0.000 1.283 47 V CA -0.611 61.734 62.300 0.076 0.000 1.065 47 V CB 0.876 32.721 31.823 0.036 0.000 1.079 47 V HN 0.759 nan 8.190 nan 0.000 0.448 48 A N -0.225 122.608 122.820 0.022 0.000 2.214 48 A HA -0.016 4.303 4.320 -0.001 0.000 0.221 48 A C 1.137 178.747 177.584 0.044 0.000 1.167 48 A CA 1.993 54.046 52.037 0.028 0.000 0.670 48 A CB -1.243 17.773 19.000 0.026 0.000 0.797 48 A HN 1.065 nan 8.150 nan 0.000 0.477 49 T N 1.332 115.923 114.554 0.062 0.000 2.832 49 T HA 0.345 4.694 4.350 -0.001 0.000 0.296 49 T C 0.108 174.876 174.700 0.114 0.000 0.968 49 T CA -0.124 62.039 62.100 0.106 0.000 1.107 49 T CB 0.930 69.914 68.868 0.194 0.000 0.916 49 T HN 0.366 nan 8.240 nan 0.000 0.517 50 K N 1.508 121.978 120.400 0.117 0.000 2.098 50 K HA 0.683 5.003 4.320 -0.001 0.000 0.261 50 K C 0.464 177.179 176.600 0.192 0.000 0.987 50 K CA -0.637 55.722 56.287 0.122 0.000 0.916 50 K CB 1.419 33.974 32.500 0.091 0.000 1.039 50 K HN 0.791 nan 8.250 nan 0.000 0.455 51 G N 1.059 109.984 108.800 0.207 0.000 2.606 51 G HA2 0.602 4.561 3.960 -0.001 0.000 0.300 51 G HA3 0.602 4.561 3.960 -0.001 0.000 0.300 51 G C -1.902 173.163 174.900 0.275 0.000 1.360 51 G CA -0.857 44.397 45.100 0.257 0.000 0.783 51 G HN 0.494 nan 8.290 nan 0.000 0.484 52 F N -0.519 119.529 119.950 0.164 0.000 2.591 52 F HA 0.757 5.283 4.527 -0.002 0.000 0.309 52 F C -0.286 175.602 175.800 0.147 0.000 1.098 52 F CA -1.592 56.469 58.000 0.102 0.000 0.937 52 F CB 1.375 40.366 39.000 -0.014 0.000 1.250 52 F HN 0.646 nan 8.300 nan 0.000 0.447 53 V N 0.243 120.421 119.914 0.439 0.000 2.686 53 V HA 0.904 5.023 4.120 -0.001 0.000 0.295 53 V C -0.227 176.117 176.094 0.415 0.000 1.057 53 V CA 0.303 62.826 62.300 0.372 0.000 1.012 53 V CB 0.939 32.978 31.823 0.360 0.000 1.006 53 V HN 1.262 nan 8.190 nan 0.000 0.477 54 T N 1.671 116.413 114.554 0.313 0.000 2.648 54 T HA 0.697 5.047 4.350 -0.001 0.000 0.304 54 T C -0.679 174.139 174.700 0.196 0.000 1.312 54 T CA 0.017 62.286 62.100 0.283 0.000 1.023 54 T CB 1.340 70.446 68.868 0.397 0.000 1.612 54 T HN 1.642 nan 8.240 nan 0.000 0.487 55 A N 0.129 123.012 122.820 0.104 0.000 2.327 55 A HA 0.622 4.941 4.320 -0.001 0.000 0.283 55 A C 1.489 179.029 177.584 -0.074 0.000 1.127 55 A CA 0.306 52.336 52.037 -0.013 0.000 0.810 55 A CB 0.281 19.152 19.000 -0.215 0.000 1.066 55 A HN 1.087 nan 8.150 nan 0.000 0.492 56 G N 0.625 109.440 108.800 0.026 0.000 2.432 56 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.219 56 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.219 56 G C 1.240 176.078 174.900 -0.102 0.000 1.135 56 G CA 1.236 46.378 45.100 0.070 0.000 0.767 56 G HN 1.048 nan 8.290 nan 0.000 0.550 57 H N -0.730 118.048 119.070 -0.487 0.000 2.545 57 H HA 0.001 4.556 4.556 -0.001 0.000 0.282 57 H C 2.035 177.138 175.328 -0.375 0.000 1.020 57 H CA 1.024 56.529 56.048 -0.905 0.000 1.243 57 H CB -0.739 28.044 29.762 -1.631 0.000 1.377 57 H HN 0.298 nan 8.280 nan 0.000 0.581 58 c N 1.330 119.676 118.600 -0.424 0.000 2.435 58 c HA 0.079 4.648 4.570 -0.001 0.000 0.279 58 c C 1.397 175.442 174.090 -0.076 0.000 1.321 58 c CA -0.104 56.089 56.329 -0.227 0.000 1.752 58 c CB -0.332 42.100 42.510 -0.130 0.000 1.959 58 c HN 0.258 nan 8.230 nan 0.000 0.500 59 V N 1.945 121.838 119.914 -0.035 0.000 2.546 59 V HA 0.238 4.357 4.120 -0.001 0.000 0.284 59 V C 0.381 176.426 176.094 -0.081 0.000 1.050 59 V CA 0.348 62.599 62.300 -0.082 0.000 0.981 59 V CB 0.705 32.489 31.823 -0.065 0.000 0.990 59 V HN 0.721 nan 8.190 nan 0.000 0.474 60 N N 0.893 119.522 118.700 -0.118 0.000 2.965 60 N HA -0.169 4.570 4.740 -0.001 0.000 0.232 60 N C 0.419 175.881 175.510 -0.079 0.000 0.913 60 N CA 0.643 53.632 53.050 -0.101 0.000 0.981 60 N CB -0.820 37.624 38.487 -0.071 0.000 1.077 60 N HN 0.957 nan 8.380 nan 0.000 0.589 61 A N 0.621 123.399 122.820 -0.070 0.000 2.498 61 A HA 0.445 4.764 4.320 -0.001 0.000 0.239 61 A C 0.912 178.470 177.584 -0.044 0.000 1.068 61 A CA 0.626 52.639 52.037 -0.040 0.000 0.766 61 A CB 0.344 19.332 19.000 -0.021 0.000 1.003 61 A HN 0.210 nan 8.150 nan 0.000 0.497 65 R N 0.849 121.457 120.500 0.180 0.000 2.740 65 R HA 0.798 5.137 4.340 -0.001 0.000 0.282 65 R C -1.214 175.173 176.300 0.145 0.000 0.969 65 R CA -0.655 55.515 56.100 0.117 0.000 0.918 65 R CB 2.223 32.566 30.300 0.070 0.000 1.175 65 R HN 0.630 nan 8.270 nan 0.000 0.464 66 I N 1.749 122.377 120.570 0.097 0.000 2.447 66 I HA 0.358 4.528 4.170 -0.001 0.000 0.287 66 I C 0.582 176.722 176.117 0.039 0.000 1.023 66 I CA -0.260 61.085 61.300 0.074 0.000 1.083 66 I CB 2.000 40.033 38.000 0.054 0.000 1.245 66 I HN 0.868 nan 8.210 nan 0.000 0.434 82 A N 0.814 123.648 122.820 0.023 0.000 2.301 82 A HA 0.732 5.052 4.320 -0.001 0.000 0.312 82 A C 0.215 177.818 177.584 0.032 0.000 1.182 82 A CA -0.347 51.704 52.037 0.022 0.000 0.826 82 A CB 1.359 20.371 19.000 0.020 0.000 1.134 82 A HN 0.637 nan 8.150 nan 0.000 0.501 83 V N 3.246 123.175 119.914 0.024 0.000 2.529 83 V HA 0.144 4.263 4.120 -0.001 0.000 0.292 83 V C 1.364 177.474 176.094 0.025 0.000 1.028 83 V CA 0.894 63.209 62.300 0.024 0.000 1.074 83 V CB 0.884 32.712 31.823 0.010 0.000 0.958 83 V HN 1.016 nan 8.190 nan 0.000 0.481 84 V N 1.752 121.687 119.914 0.036 0.000 3.572 84 V HA 0.806 4.925 4.120 -0.001 0.000 0.260 84 V C 0.670 176.768 176.094 0.007 0.000 1.324 84 V CA 0.852 63.175 62.300 0.039 0.000 1.068 84 V CB 0.172 32.043 31.823 0.080 0.000 0.837 84 V HN 1.100 nan 8.190 nan 0.000 0.450 88 A N 1.021 123.378 122.820 -0.772 0.000 1.827 88 A HA 0.945 5.264 4.320 -0.001 0.000 0.196 88 A C 0.598 177.834 177.584 -0.580 0.000 1.833 88 A CA 1.110 52.643 52.037 -0.840 0.000 1.363 88 A CB 0.165 18.160 19.000 -1.675 0.000 1.439 88 A HN 1.958 nan 8.150 nan 0.000 0.391 89 A N -0.288 122.169 122.820 -0.607 0.000 2.612 89 A HA 0.786 5.105 4.320 -0.001 0.000 0.293 89 A C -1.069 176.424 177.584 -0.152 0.000 1.075 89 A CA -0.187 51.682 52.037 -0.278 0.000 0.680 89 A CB 1.105 19.937 19.000 -0.280 0.000 1.279 89 A HN 1.263 nan 8.150 nan 0.000 0.411 90 R N -0.791 119.750 120.500 0.069 0.000 2.716 90 R HA 0.850 5.189 4.340 -0.001 0.000 0.271 90 R C -1.530 174.922 176.300 0.253 0.000 1.028 90 R CA -0.602 55.602 56.100 0.173 0.000 0.883 90 R CB 0.789 31.153 30.300 0.106 0.000 1.250 90 R HN 0.907 nan 8.270 nan 0.000 0.465 101 N N 0.452 119.195 118.700 0.071 0.000 2.906 101 N HA 0.583 5.322 4.740 -0.001 0.000 0.327 101 N C -1.763 173.926 175.510 0.297 0.000 1.344 101 N CA -0.259 52.877 53.050 0.144 0.000 0.823 101 N CB 1.953 40.518 38.487 0.129 0.000 1.351 101 N HN 0.204 nan 8.380 nan 0.000 0.604 102 D N 0.200 120.797 120.400 0.329 0.000 2.586 102 D HA 0.202 4.841 4.640 -0.001 0.000 0.254 102 D C -1.122 175.361 176.300 0.305 0.000 1.248 102 D CA -0.339 53.931 54.000 0.450 0.000 0.843 102 D CB 0.366 41.488 40.800 0.537 0.000 1.332 102 D HN 0.545 nan 8.370 nan 0.000 0.523 103 R N 0.506 121.184 120.500 0.296 0.000 2.774 103 R HA 0.966 5.306 4.340 -0.001 0.000 0.272 103 R C -1.536 174.942 176.300 0.297 0.000 1.000 103 R CA -1.150 55.123 56.100 0.288 0.000 0.906 103 R CB 1.674 32.158 30.300 0.307 0.000 1.227 103 R HN 0.082 nan 8.270 nan 0.000 0.468 104 A N 1.379 124.367 122.820 0.280 0.000 2.586 104 A HA 0.655 4.974 4.320 -0.001 0.000 0.291 104 A C -2.200 175.488 177.584 0.173 0.000 1.062 104 A CA -0.767 51.372 52.037 0.170 0.000 0.666 104 A CB 1.570 20.604 19.000 0.056 0.000 1.281 104 A HN 0.839 nan 8.150 nan 0.000 0.421 105 W N 0.751 121.887 121.300 -0.274 0.000 3.032 105 W HA 0.689 5.349 4.660 -0.000 0.000 0.335 105 W C -2.315 173.952 176.519 -0.420 0.000 1.154 105 W CA -1.034 56.120 57.345 -0.319 0.000 1.204 105 W CB 0.876 30.162 29.460 -0.291 0.000 1.416 105 W HN 0.565 nan 8.180 nan 0.000 0.521 106 V N 3.578 123.134 119.914 -0.597 0.000 2.417 106 V HA 0.283 4.402 4.120 -0.001 0.000 0.291 106 V C 0.389 176.073 176.094 -0.684 0.000 1.024 106 V CA -0.614 61.176 62.300 -0.849 0.000 0.861 106 V CB 1.351 32.393 31.823 -1.302 0.000 0.985 106 V HN 0.531 nan 8.190 nan 0.000 0.436 107 S N 6.160 121.412 115.700 -0.747 0.000 2.489 107 S HA 0.747 5.217 4.470 -0.001 0.000 0.277 107 S C -0.511 173.952 174.600 -0.229 0.000 1.230 107 S CA -0.680 57.264 58.200 -0.427 0.000 1.053 107 S CB 0.872 63.789 63.200 -0.471 0.000 0.955 107 S HN 0.482 nan 8.310 nan 0.000 0.488 108 L N 2.483 123.661 121.223 -0.074 0.000 2.387 108 L HA 0.529 4.869 4.340 -0.001 0.000 0.266 108 L C 1.184 178.050 176.870 -0.008 0.000 1.059 108 L CA -0.948 53.874 54.840 -0.030 0.000 0.801 108 L CB 1.348 43.435 42.059 0.046 0.000 1.223 108 L HN 0.866 nan 8.230 nan 0.000 0.456 109 T N -2.649 111.904 114.554 -0.003 0.000 2.828 109 T HA 0.061 4.411 4.350 -0.001 0.000 0.290 109 T C 1.076 175.788 174.700 0.019 0.000 1.019 109 T CA -0.530 61.572 62.100 0.003 0.000 1.031 109 T CB 1.198 70.066 68.868 0.001 0.000 1.001 109 T HN 0.515 nan 8.240 nan 0.000 0.531 110 S N 0.741 116.451 115.700 0.017 0.000 2.442 110 S HA -0.027 4.443 4.470 -0.001 0.000 0.236 110 S C 2.264 176.877 174.600 0.022 0.000 1.007 110 S CA 0.881 59.094 58.200 0.022 0.000 0.965 110 S CB -0.907 62.303 63.200 0.016 0.000 0.773 110 S HN 0.878 nan 8.310 nan 0.000 0.504 111 A N 0.658 123.489 122.820 0.019 0.000 2.119 111 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 111 A C 0.980 178.577 177.584 0.023 0.000 1.153 111 A CA 0.534 52.581 52.037 0.018 0.000 0.692 111 A CB -0.038 18.971 19.000 0.014 0.000 0.799 111 A HN 0.363 nan 8.150 nan 0.000 0.458 112 Q N 0.593 120.411 119.800 0.031 0.000 2.327 112 Q HA 0.298 4.638 4.340 -0.001 0.000 0.254 112 Q C -0.753 175.270 176.000 0.038 0.000 0.952 112 Q CA 0.399 56.225 55.803 0.039 0.000 0.884 112 Q CB 0.361 29.134 28.738 0.058 0.000 1.224 112 Q HN 0.197 nan 8.270 nan 0.000 0.422 113 T N 3.198 117.772 114.554 0.033 0.000 2.756 113 T HA 0.489 4.838 4.350 -0.001 0.000 0.290 113 T C 0.578 175.299 174.700 0.036 0.000 0.985 113 T CA -0.497 61.621 62.100 0.029 0.000 0.955 113 T CB 0.440 69.319 68.868 0.018 0.000 0.930 113 T HN 0.265 nan 8.240 nan 0.000 0.451 120 T N 1.201 115.768 114.554 0.021 0.000 2.829 120 T HA 0.534 4.883 4.350 -0.001 0.000 0.282 120 T C -0.548 174.186 174.700 0.056 0.000 0.990 120 T CA -0.376 61.744 62.100 0.033 0.000 1.028 120 T CB 1.931 70.809 68.868 0.018 0.000 0.951 120 T HN 0.196 nan 8.240 nan 0.000 0.460 121 V N 4.751 124.708 119.914 0.071 0.000 2.432 121 V HA 0.271 4.390 4.120 -0.001 0.000 0.271 121 V C 1.199 177.308 176.094 0.025 0.000 1.046 121 V CA -0.120 62.222 62.300 0.070 0.000 0.945 121 V CB 0.808 32.695 31.823 0.107 0.000 0.992 121 V HN 0.813 nan 8.190 nan 0.000 0.471 122 R N 2.938 123.443 120.500 0.009 0.000 2.307 122 R HA 0.443 4.782 4.340 -0.001 0.000 0.200 122 R C 0.802 177.091 176.300 -0.019 0.000 0.893 122 R CA 0.564 56.663 56.100 -0.001 0.000 1.042 122 R CB 1.157 31.460 30.300 0.006 0.000 1.059 122 R HN 0.858 nan 8.270 nan 0.000 0.530 123 G N -0.284 108.491 108.800 -0.041 0.000 2.341 123 G HA2 0.068 4.027 3.960 -0.001 0.000 0.299 123 G HA3 0.068 4.027 3.960 -0.001 0.000 0.299 123 G C -1.010 173.832 174.900 -0.096 0.000 1.274 123 G CA -0.194 44.872 45.100 -0.057 0.000 0.853 123 G HN -0.004 nan 8.290 nan 0.000 0.493 124 S N -0.543 115.106 115.700 -0.084 0.000 2.794 124 S HA 0.465 4.935 4.470 -0.001 0.000 0.244 124 S C 0.418 174.989 174.600 -0.048 0.000 1.045 124 S CA 0.326 58.467 58.200 -0.099 0.000 1.114 124 S CB 0.315 63.437 63.200 -0.130 0.000 1.085 124 S HN 0.732 nan 8.310 nan 0.000 0.488 130 A N 2.387 125.258 122.820 0.084 0.000 2.304 130 A HA 0.840 5.159 4.320 -0.001 0.000 0.271 130 A C 0.094 177.726 177.584 0.080 0.000 1.091 130 A CA 0.301 52.386 52.037 0.080 0.000 0.812 130 A CB 0.971 20.032 19.000 0.102 0.000 1.056 130 A HN 0.659 nan 8.150 nan 0.000 0.489 131 A N 0.278 123.135 122.820 0.062 0.000 2.252 131 A HA 0.588 4.907 4.320 -0.001 0.000 0.305 131 A C 0.146 177.764 177.584 0.056 0.000 1.097 131 A CA -0.482 51.584 52.037 0.049 0.000 0.849 131 A CB 0.087 19.108 19.000 0.034 0.000 1.142 131 A HN 1.122 nan 8.150 nan 0.000 0.499 132 V N 0.727 120.664 119.914 0.038 0.000 2.694 132 V HA 0.379 4.498 4.120 -0.001 0.000 0.306 132 V C 1.608 177.727 176.094 0.042 0.000 1.054 132 V CA 1.925 64.247 62.300 0.037 0.000 1.161 132 V CB 0.043 31.876 31.823 0.016 0.000 0.916 132 V HN 1.955 nan 8.190 nan 0.000 0.490 133 G N 3.277 112.109 108.800 0.053 0.000 2.234 133 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.235 133 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.235 133 G C 0.451 175.387 174.900 0.061 0.000 0.997 133 G CA 0.168 45.299 45.100 0.051 0.000 0.623 133 G HN 1.531 nan 8.290 nan 0.000 0.514 134 A N 0.498 123.362 122.820 0.073 0.000 2.386 134 A HA 0.810 5.129 4.320 -0.001 0.000 0.248 134 A C 0.954 178.594 177.584 0.093 0.000 1.082 134 A CA 1.080 53.163 52.037 0.078 0.000 0.789 134 A CB 0.452 19.503 19.000 0.084 0.000 1.025 134 A HN 2.097 nan 8.150 nan 0.000 0.490 135 A N 0.817 123.683 122.820 0.078 0.000 2.371 135 A HA 0.569 4.888 4.320 -0.001 0.000 0.257 135 A C -0.042 177.595 177.584 0.088 0.000 1.089 135 A CA -0.094 51.988 52.037 0.075 0.000 0.794 135 A CB 0.455 19.487 19.000 0.053 0.000 1.029 135 A HN 1.990 nan 8.150 nan 0.000 0.488 136 V N 1.652 121.618 119.914 0.087 0.000 3.120 136 V HA 0.578 4.697 4.120 -0.001 0.000 0.303 136 V C -0.857 175.196 176.094 -0.069 0.000 1.238 136 V CA -0.495 61.853 62.300 0.081 0.000 1.008 136 V CB 1.911 33.876 31.823 0.237 0.000 1.064 136 V HN 1.211 nan 8.190 nan 0.000 0.434 137 c N 3.743 122.220 118.600 -0.205 0.000 2.848 137 c HA 0.963 5.533 4.570 -0.001 0.000 0.317 137 c C -0.377 173.264 174.090 -0.748 0.000 1.260 137 c CA -0.845 55.152 56.329 -0.554 0.000 1.656 137 c CB 1.926 43.978 42.510 -0.763 0.000 2.174 137 c HN 1.086 nan 8.230 nan 0.000 0.479 138 R N 0.276 120.166 120.500 -1.015 0.000 2.771 138 R HA 0.835 5.175 4.340 -0.001 0.000 0.274 138 R C -1.165 174.747 176.300 -0.648 0.000 0.987 138 R CA -0.249 55.237 56.100 -1.023 0.000 0.908 138 R CB 1.583 30.796 30.300 -1.811 0.000 1.213 138 R HN 0.586 nan 8.270 nan 0.000 0.468 139 S N 0.068 115.543 115.700 -0.374 0.000 2.521 139 S HA 0.878 5.347 4.470 -0.001 0.000 0.295 139 S C -0.928 173.591 174.600 -0.135 0.000 1.098 139 S CA -0.159 57.958 58.200 -0.139 0.000 0.999 139 S CB 1.641 64.858 63.200 0.029 0.000 1.034 139 S HN 0.983 nan 8.310 nan 0.000 0.483 140 G N 2.397 111.143 108.800 -0.090 0.000 2.623 140 G HA2 0.432 4.391 3.960 -0.001 0.000 0.290 140 G HA3 0.432 4.391 3.960 -0.001 0.000 0.290 140 G C -0.184 174.684 174.900 -0.053 0.000 1.437 140 G CA -0.797 44.261 45.100 -0.070 0.000 0.798 140 G HN 0.694 nan 8.290 nan 0.000 0.488 141 R N -1.049 119.421 120.500 -0.051 0.000 2.276 141 R HA 0.169 4.509 4.340 -0.001 0.000 0.203 141 R C 1.411 177.687 176.300 -0.040 0.000 1.017 141 R CA 2.034 58.105 56.100 -0.047 0.000 1.010 141 R CB -0.734 29.532 30.300 -0.056 0.000 0.900 141 R HN 0.356 nan 8.270 nan 0.000 0.469 142 T N -0.404 114.128 114.554 -0.037 0.000 2.980 142 T HA 0.058 4.408 4.350 -0.001 0.000 0.239 142 T C 0.790 175.474 174.700 -0.026 0.000 1.011 142 T CA 1.153 63.236 62.100 -0.029 0.000 1.171 142 T CB -0.076 68.778 68.868 -0.024 0.000 0.873 142 T HN 0.570 nan 8.240 nan 0.000 0.431 157 Y N 2.262 122.499 120.300 -0.105 0.000 2.383 157 Y HA 0.650 5.199 4.550 -0.001 0.000 0.344 157 Y C -0.212 175.612 175.900 -0.127 0.000 0.986 157 Y CA -0.264 57.758 58.100 -0.130 0.000 1.175 157 Y CB 0.973 39.372 38.460 -0.102 0.000 1.152 157 Y HN 0.259 nan 8.280 nan 0.000 0.511 158 Q N 5.013 124.534 119.800 -0.466 0.000 2.397 158 Q HA 0.510 4.850 4.340 -0.001 0.000 0.275 158 Q C -1.217 174.486 176.000 -0.494 0.000 1.090 158 Q CA -0.593 55.001 55.803 -0.348 0.000 0.809 158 Q CB 2.300 30.887 28.738 -0.251 0.000 1.362 158 Q HN 0.732 nan 8.270 nan 0.000 0.431 159 c N -0.072 118.354 118.600 -0.289 0.000 2.848 159 c HA 1.035 5.604 4.570 -0.001 0.000 0.317 159 c C 0.738 174.763 174.090 -0.107 0.000 1.260 159 c CA -0.233 55.953 56.329 -0.238 0.000 1.656 159 c CB 1.836 44.258 42.510 -0.147 0.000 2.174 159 c HN 1.031 nan 8.230 nan 0.000 0.479 160 G N 0.499 109.274 108.800 -0.042 0.000 2.529 160 G HA2 0.746 4.706 3.960 -0.001 0.000 0.238 160 G HA3 0.746 4.706 3.960 -0.001 0.000 0.238 160 G C -0.926 174.025 174.900 0.086 0.000 1.207 160 G CA 0.436 45.559 45.100 0.037 0.000 0.928 160 G HN 0.999 nan 8.290 nan 0.000 0.495 161 T N -1.870 112.760 114.554 0.127 0.000 2.901 161 T HA 0.715 5.065 4.350 -0.001 0.000 0.293 161 T C -0.474 174.338 174.700 0.186 0.000 1.084 161 T CA -0.656 61.527 62.100 0.137 0.000 1.008 161 T CB 1.706 70.628 68.868 0.090 0.000 1.170 161 T HN 0.550 nan 8.240 nan 0.000 0.509 162 I N 2.521 123.198 120.570 0.177 0.000 2.416 162 I HA 0.238 4.408 4.170 -0.001 0.000 0.288 162 I C 1.622 177.793 176.117 0.091 0.000 1.051 162 I CA -0.366 61.034 61.300 0.166 0.000 1.375 162 I CB 1.569 39.673 38.000 0.173 0.000 1.407 162 I HN 1.058 nan 8.210 nan 0.000 0.516 163 T N 1.760 116.351 114.554 0.061 0.000 2.969 163 T HA 0.556 4.905 4.350 -0.001 0.000 0.250 163 T C 0.342 175.043 174.700 0.000 0.000 1.021 163 T CA 0.045 62.164 62.100 0.032 0.000 1.003 163 T CB 0.587 69.479 68.868 0.040 0.000 1.040 163 T HN 0.671 nan 8.240 nan 0.000 0.492 164 A N 0.312 123.114 122.820 -0.030 0.000 2.597 164 A HA 0.701 5.020 4.320 -0.001 0.000 0.292 164 A C -1.635 175.884 177.584 -0.108 0.000 1.057 164 A CA -1.096 50.907 52.037 -0.056 0.000 0.674 164 A CB 1.332 20.300 19.000 -0.054 0.000 1.278 164 A HN 0.202 nan 8.150 nan 0.000 0.416 165 K N 0.489 120.828 120.400 -0.101 0.000 2.400 165 K HA 0.546 4.865 4.320 -0.001 0.000 0.246 165 K C -0.064 176.465 176.600 -0.118 0.000 0.995 165 K CA -0.905 55.301 56.287 -0.136 0.000 0.840 165 K CB 1.635 34.074 32.500 -0.101 0.000 1.293 165 K HN 0.885 nan 8.250 nan 0.000 0.445 166 N N 0.677 119.298 118.700 -0.132 0.000 2.738 166 N HA -0.168 4.572 4.740 -0.001 0.000 0.249 166 N C -1.247 174.202 175.510 -0.102 0.000 1.047 166 N CA -0.164 52.824 53.050 -0.104 0.000 0.707 166 N CB -0.434 38.008 38.487 -0.075 0.000 0.937 166 N HN 0.170 nan 8.380 nan 0.000 0.545 167 V N 1.260 121.098 119.914 -0.126 0.000 2.509 167 V HA 0.294 4.414 4.120 -0.001 0.000 0.284 167 V C 0.860 176.882 176.094 -0.119 0.000 1.047 167 V CA -0.141 62.090 62.300 -0.116 0.000 0.952 167 V CB 1.777 33.523 31.823 -0.128 0.000 0.988 167 V HN 0.157 nan 8.190 nan 0.000 0.469 168 T N 4.204 118.690 114.554 -0.113 0.000 2.799 168 T HA 0.651 5.000 4.350 -0.001 0.000 0.286 168 T C 0.050 174.641 174.700 -0.180 0.000 0.973 168 T CA -0.188 61.831 62.100 -0.135 0.000 1.035 168 T CB 1.368 70.168 68.868 -0.114 0.000 0.932 168 T HN 0.932 nan 8.240 nan 0.000 0.469 169 A N 3.658 126.309 122.820 -0.281 0.000 2.330 169 A HA 0.658 4.978 4.320 -0.001 0.000 0.327 169 A C -0.165 177.100 177.584 -0.532 0.000 1.155 169 A CA -0.931 50.833 52.037 -0.455 0.000 0.803 169 A CB 0.628 19.165 19.000 -0.772 0.000 1.208 169 A HN 0.740 nan 8.150 nan 0.000 0.477 170 N N 2.276 120.747 118.700 -0.382 0.000 2.609 170 N HA 0.302 5.041 4.740 -0.001 0.000 0.234 170 N C -1.054 174.367 175.510 -0.148 0.000 1.001 170 N CA 0.228 53.137 53.050 -0.236 0.000 0.926 170 N CB 0.558 38.977 38.487 -0.114 0.000 1.130 170 N HN 0.691 nan 8.380 nan 0.000 0.510 174 E N 0.498 120.784 120.200 0.143 0.000 2.274 174 E HA 0.420 4.770 4.350 -0.001 0.000 0.194 174 E C 1.033 177.610 176.600 -0.038 0.000 0.996 174 E CA 1.259 57.699 56.400 0.067 0.000 0.840 174 E CB 0.201 29.959 29.700 0.097 0.000 0.772 174 E HN 1.275 nan 8.360 nan 0.000 0.491 175 G N -0.804 107.979 108.800 -0.030 0.000 2.359 175 G HA2 0.371 4.330 3.960 -0.001 0.000 0.314 175 G HA3 0.371 4.330 3.960 -0.001 0.000 0.314 175 G C -1.235 173.600 174.900 -0.108 0.000 1.364 175 G CA -0.676 44.372 45.100 -0.086 0.000 0.978 175 G HN 0.265 nan 8.290 nan 0.000 0.615 176 A N -1.015 121.729 122.820 -0.127 0.000 2.371 176 A HA 0.706 5.025 4.320 -0.001 0.000 0.257 176 A C 0.132 177.620 177.584 -0.160 0.000 1.089 176 A CA -0.071 51.870 52.037 -0.161 0.000 0.794 176 A CB 0.959 19.886 19.000 -0.123 0.000 1.029 176 A HN 1.744 nan 8.150 nan 0.000 0.488 177 V N 3.719 123.522 119.914 -0.186 0.000 2.443 177 V HA 0.386 4.505 4.120 -0.001 0.000 0.293 177 V C 0.164 176.197 176.094 -0.101 0.000 1.021 177 V CA -0.547 61.703 62.300 -0.084 0.000 0.848 177 V CB 1.239 33.107 31.823 0.076 0.000 0.998 177 V HN 1.004 nan 8.190 nan 0.000 0.424 178 R N 2.424 122.887 120.500 -0.061 0.000 2.674 178 R HA 0.664 5.003 4.340 -0.001 0.000 0.266 178 R C 1.081 177.347 176.300 -0.056 0.000 1.016 178 R CA -0.154 55.906 56.100 -0.068 0.000 1.062 178 R CB 1.294 31.559 30.300 -0.057 0.000 1.142 178 R HN 1.028 nan 8.270 nan 0.000 0.517 179 G N 0.896 109.652 108.800 -0.073 0.000 2.160 179 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.251 179 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.251 179 G C 0.047 174.876 174.900 -0.117 0.000 1.008 179 G CA 0.009 45.060 45.100 -0.081 0.000 0.724 179 G HN 0.320 nan 8.290 nan 0.000 0.514 180 L N 0.183 121.321 121.223 -0.140 0.000 2.453 180 L HA 0.505 4.845 4.340 -0.001 0.000 0.261 180 L C 0.912 177.570 176.870 -0.355 0.000 1.179 180 L CA -0.270 54.434 54.840 -0.227 0.000 0.813 180 L CB 0.917 42.879 42.059 -0.163 0.000 1.110 180 L HN 0.122 nan 8.230 nan 0.000 0.466 181 T N 1.353 115.504 114.554 -0.672 0.000 2.829 181 T HA 0.266 4.616 4.350 -0.001 0.000 0.282 181 T C -0.422 173.797 174.700 -0.802 0.000 0.990 181 T CA -0.438 61.164 62.100 -0.830 0.000 1.028 181 T CB 1.526 69.597 68.868 -1.328 0.000 0.951 181 T HN 0.489 nan 8.240 nan 0.000 0.460 182 Q N 1.523 121.070 119.800 -0.421 0.000 2.282 182 Q HA 0.666 5.005 4.340 -0.001 0.000 0.260 182 Q C -0.498 175.457 176.000 -0.075 0.000 0.964 182 Q CA -0.740 54.931 55.803 -0.221 0.000 0.880 182 Q CB 1.325 29.996 28.738 -0.111 0.000 1.286 182 Q HN 0.863 nan 8.270 nan 0.000 0.445 183 G N 1.604 110.441 108.800 0.062 0.000 2.818 183 G HA2 0.298 4.258 3.960 -0.001 0.000 0.286 183 G HA3 0.298 4.258 3.960 -0.001 0.000 0.286 183 G C -0.595 174.471 174.900 0.275 0.000 1.364 183 G CA -0.761 44.501 45.100 0.270 0.000 0.938 183 G HN 0.787 nan 8.290 nan 0.000 0.490 184 N N -1.081 117.772 118.700 0.254 0.000 2.235 184 N HA 0.400 5.139 4.740 -0.001 0.000 0.231 184 N C 0.552 176.150 175.510 0.145 0.000 1.177 184 N CA 0.216 53.369 53.050 0.172 0.000 0.874 184 N CB 0.693 39.245 38.487 0.108 0.000 1.097 184 N HN 0.624 nan 8.380 nan 0.000 0.518 190 M N 1.809 121.427 119.600 0.029 0.000 2.833 190 M HA 0.991 5.470 4.480 -0.001 0.000 0.270 190 M C -0.468 175.854 176.300 0.037 0.000 1.209 190 M CA 0.425 55.742 55.300 0.029 0.000 0.826 190 M CB 1.005 33.667 32.600 0.102 0.000 1.657 190 M HN 2.114 nan 8.290 nan 0.000 0.492 191 G N -0.221 108.596 108.800 0.029 0.000 2.725 191 G HA2 0.719 4.678 3.960 -0.001 0.000 0.288 191 G HA3 0.719 4.678 3.960 -0.001 0.000 0.288 191 G C -1.569 173.345 174.900 0.023 0.000 1.399 191 G CA -1.322 43.792 45.100 0.023 0.000 0.859 191 G HN 0.843 nan 8.290 nan 0.000 0.479 192 R N -0.516 119.992 120.500 0.014 0.000 2.538 192 R HA 0.359 4.698 4.340 -0.001 0.000 0.282 192 R C 1.367 177.663 176.300 -0.006 0.000 1.009 192 R CA 1.777 57.881 56.100 0.006 0.000 1.063 192 R CB 0.490 30.787 30.300 -0.005 0.000 0.945 192 R HN 1.421 nan 8.270 nan 0.000 0.414 193 G N 2.396 111.191 108.800 -0.009 0.000 2.259 193 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 193 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 193 G C 0.527 175.406 174.900 -0.036 0.000 1.001 193 G CA 0.109 45.184 45.100 -0.042 0.000 0.627 193 G HN 0.618 nan 8.290 nan 0.000 0.501 194 D N 1.304 121.703 120.400 -0.001 0.000 2.317 194 D HA 0.177 4.817 4.640 -0.001 0.000 0.211 194 D C 1.496 177.826 176.300 0.049 0.000 0.966 194 D CA 0.861 54.867 54.000 0.010 0.000 0.876 194 D CB -0.027 40.784 40.800 0.019 0.000 0.927 194 D HN 0.392 nan 8.370 nan 0.000 0.519 195 S N -0.707 115.033 115.700 0.066 0.000 2.561 195 S HA 0.267 4.736 4.470 -0.001 0.000 0.294 195 S C 1.601 176.216 174.600 0.025 0.000 1.294 195 S CA 0.809 59.057 58.200 0.081 0.000 1.055 195 S CB 0.898 64.128 63.200 0.049 0.000 0.819 195 S HN 0.471 nan 8.310 nan 0.000 0.503 196 G N 2.080 110.922 108.800 0.070 0.000 2.284 196 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.247 196 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.247 196 G C 0.466 175.432 174.900 0.110 0.000 1.012 196 G CA 0.009 45.176 45.100 0.112 0.000 0.618 196 G HN 1.168 nan 8.290 nan 0.000 0.521 197 G N 0.466 109.313 108.800 0.077 0.000 2.636 197 G HA2 0.497 4.456 3.960 -0.001 0.000 0.246 197 G HA3 0.497 4.456 3.960 -0.001 0.000 0.246 197 G C 0.538 175.422 174.900 -0.027 0.000 1.216 197 G CA 0.846 45.933 45.100 -0.020 0.000 0.854 197 G HN 1.087 nan 8.290 nan 0.000 0.572 198 S N -0.480 115.072 115.700 -0.246 0.000 2.572 198 S HA 0.232 4.702 4.470 -0.001 0.000 0.279 198 S C -1.026 173.535 174.600 -0.066 0.000 1.341 198 S CA 0.137 58.128 58.200 -0.347 0.000 1.043 198 S CB 0.711 63.571 63.200 -0.567 0.000 0.887 198 S HN 0.488 nan 8.310 nan 0.000 0.516 199 W N 1.786 123.053 121.300 -0.055 0.000 2.600 199 W HA 0.762 5.421 4.660 -0.001 0.000 0.325 199 W C 0.087 176.594 176.519 -0.021 0.000 1.034 199 W CA -0.470 56.752 57.345 -0.206 0.000 1.226 199 W CB 0.840 29.889 29.460 -0.686 0.000 1.379 199 W HN 0.589 nan 8.180 nan 0.000 0.466 200 I N 1.148 121.791 120.570 0.122 0.000 3.747 200 I HA 0.268 4.437 4.170 -0.001 0.000 0.292 200 I C 1.052 177.221 176.117 0.087 0.000 1.173 200 I CA -0.349 61.044 61.300 0.155 0.000 1.233 200 I CB 1.045 39.193 38.000 0.247 0.000 1.254 200 I HN 0.251 nan 8.210 nan 0.000 0.419 201 S N 0.977 116.729 115.700 0.085 0.000 2.492 201 S HA 0.455 4.924 4.470 -0.001 0.000 0.218 201 S C 0.722 175.362 174.600 0.067 0.000 1.016 201 S CA 0.230 58.486 58.200 0.093 0.000 0.916 201 S CB 0.001 63.250 63.200 0.081 0.000 0.791 201 S HN 0.681 nan 8.310 nan 0.000 0.513 208 Q N 1.402 121.220 119.800 0.030 0.000 2.349 208 Q HA 0.603 4.942 4.340 -0.001 0.000 0.254 208 Q C 0.382 176.372 176.000 -0.016 0.000 0.980 208 Q CA -0.187 55.614 55.803 -0.003 0.000 0.924 208 Q CB 1.553 30.296 28.738 0.009 0.000 1.209 208 Q HN 0.434 nan 8.270 nan 0.000 0.445 209 A N 3.337 126.084 122.820 -0.123 0.000 2.492 209 A HA 0.088 4.408 4.320 -0.001 0.000 0.254 209 A C 0.837 178.329 177.584 -0.153 0.000 1.091 209 A CA -0.003 51.873 52.037 -0.269 0.000 0.768 209 A CB 0.365 18.803 19.000 -0.937 0.000 1.028 209 A HN 0.606 nan 8.150 nan 0.000 0.498 210 Q N 1.534 121.330 119.800 -0.007 0.000 2.390 210 Q HA 0.302 4.641 4.340 -0.001 0.000 0.216 210 Q C 0.920 176.971 176.000 0.084 0.000 0.916 210 Q CA 1.208 57.019 55.803 0.012 0.000 0.911 210 Q CB 0.614 29.289 28.738 -0.105 0.000 1.035 210 Q HN 1.116 nan 8.270 nan 0.000 0.541 211 G N 0.008 108.883 108.800 0.125 0.000 2.321 211 G HA2 0.379 4.338 3.960 -0.001 0.000 0.296 211 G HA3 0.379 4.338 3.960 -0.001 0.000 0.296 211 G C -1.658 173.471 174.900 0.382 0.000 1.287 211 G CA -0.197 45.079 45.100 0.293 0.000 0.846 211 G HN 0.142 nan 8.290 nan 0.000 0.508 212 V N -2.546 117.587 119.914 0.365 0.000 2.680 212 V HA 0.838 4.957 4.120 -0.001 0.000 0.309 212 V C 0.338 176.638 176.094 0.345 0.000 1.052 212 V CA -0.929 61.581 62.300 0.351 0.000 0.908 212 V CB 1.549 33.550 31.823 0.297 0.000 1.001 212 V HN 1.208 nan 8.190 nan 0.000 0.431 213 M N 3.954 123.819 119.600 0.441 0.000 2.260 213 M HA 0.224 4.703 4.480 -0.001 0.000 0.348 213 M C 1.051 177.546 176.300 0.325 0.000 1.342 213 M CA 1.420 57.008 55.300 0.480 0.000 1.040 213 M CB 1.002 33.888 32.600 0.478 0.000 1.810 213 M HN 1.093 nan 8.290 nan 0.000 0.453 214 S N 2.578 118.472 115.700 0.323 0.000 2.748 214 S HA 0.670 5.139 4.470 -0.001 0.000 0.241 214 S C 0.393 175.181 174.600 0.313 0.000 1.064 214 S CA 0.362 58.772 58.200 0.350 0.000 0.892 214 S CB 0.099 63.509 63.200 0.351 0.000 0.810 214 S HN 1.014 nan 8.310 nan 0.000 0.555 215 G N -1.392 107.589 108.800 0.301 0.000 2.428 215 G HA2 0.543 4.503 3.960 -0.001 0.000 0.304 215 G HA3 0.543 4.503 3.960 -0.001 0.000 0.304 215 G C -0.514 174.534 174.900 0.247 0.000 1.303 215 G CA 0.014 45.257 45.100 0.238 0.000 0.825 215 G HN 1.092 nan 8.290 nan 0.000 0.484 216 G N -0.980 107.947 108.800 0.211 0.000 2.322 216 G HA2 0.503 4.462 3.960 -0.001 0.000 0.295 216 G HA3 0.503 4.462 3.960 -0.001 0.000 0.295 216 G C -1.166 173.810 174.900 0.127 0.000 1.369 216 G CA -0.067 45.132 45.100 0.165 0.000 0.821 216 G HN 1.428 nan 8.290 nan 0.000 0.536 217 N N 0.538 119.298 118.700 0.100 0.000 3.050 217 N HA 0.262 5.001 4.740 -0.001 0.000 0.289 217 N C 0.774 176.322 175.510 0.063 0.000 1.209 217 N CA 0.225 53.319 53.050 0.074 0.000 1.154 217 N CB 0.385 38.907 38.487 0.059 0.000 1.444 217 N HN 0.982 nan 8.380 nan 0.000 0.529 218 V N 0.143 120.094 119.914 0.062 0.000 3.546 218 V HA 0.178 4.298 4.120 -0.001 0.000 0.296 218 V C 1.343 177.458 176.094 0.036 0.000 1.082 218 V CA -0.658 61.670 62.300 0.046 0.000 1.086 218 V CB -0.172 31.675 31.823 0.040 0.000 1.174 218 V HN 0.598 nan 8.190 nan 0.000 0.464 219 N N -0.426 118.284 118.700 0.016 0.000 2.294 219 N HA -0.162 4.577 4.740 -0.001 0.000 0.218 219 N C 0.896 176.423 175.510 0.028 0.000 1.183 219 N CA 1.517 54.581 53.050 0.022 0.000 0.830 219 N CB -1.117 37.378 38.487 0.013 0.000 0.841 219 N HN 1.229 nan 8.380 nan 0.000 0.340 220 c N -4.702 113.910 118.600 0.020 0.000 5.766 220 c HA -0.040 4.530 4.570 -0.001 0.000 0.260 220 c C 1.529 175.626 174.090 0.012 0.000 1.803 220 c CA 0.364 56.700 56.329 0.011 0.000 1.580 220 c CB -2.298 40.213 42.510 0.002 0.000 2.585 220 c HN 1.008 nan 8.230 nan 0.000 0.541 221 G N 0.698 109.506 108.800 0.013 0.000 3.424 221 G HA2 0.386 4.346 3.960 -0.001 0.000 0.263 221 G HA3 0.386 4.346 3.960 -0.001 0.000 0.263 221 G C 0.996 175.905 174.900 0.014 0.000 1.310 221 G CA 1.429 46.536 45.100 0.012 0.000 1.089 221 G HN 1.830 nan 8.290 nan 0.000 0.534 222 S N -0.723 114.996 115.700 0.032 0.000 2.429 222 S HA -0.451 4.019 4.470 -0.001 0.000 0.279 222 S C 1.472 176.089 174.600 0.030 0.000 1.375 222 S CA 2.366 60.584 58.200 0.029 0.000 1.469 222 S CB -1.006 62.208 63.200 0.023 0.000 1.926 222 S HN 0.576 nan 8.310 nan 0.000 0.772 223 Q N 0.423 120.242 119.800 0.031 0.000 2.282 223 Q HA 0.269 4.608 4.340 -0.001 0.000 0.206 223 Q C 0.433 176.456 176.000 0.038 0.000 0.878 223 Q CA -0.140 55.681 55.803 0.030 0.000 0.944 223 Q CB 0.410 29.163 28.738 0.026 0.000 1.100 223 Q HN 0.626 nan 8.270 nan 0.000 0.509 224 R N 0.609 121.138 120.500 0.049 0.000 2.404 224 R HA 0.361 4.700 4.340 -0.001 0.000 0.291 224 R C -0.376 175.968 176.300 0.074 0.000 1.025 224 R CA -0.135 56.005 56.100 0.065 0.000 0.991 224 R CB 1.498 31.846 30.300 0.079 0.000 1.053 224 R HN -0.151 nan 8.270 nan 0.000 0.479 225 S N 1.359 117.107 115.700 0.080 0.000 2.718 225 S HA 0.302 4.772 4.470 -0.001 0.000 0.294 225 S C -1.128 173.542 174.600 0.117 0.000 1.157 225 S CA -0.579 57.666 58.200 0.076 0.000 1.121 225 S CB 0.764 63.991 63.200 0.045 0.000 1.015 225 S HN 0.520 nan 8.310 nan 0.000 0.479 226 S N 5.427 121.226 115.700 0.166 0.000 2.530 226 S HA 0.582 5.051 4.470 -0.001 0.000 0.322 226 S C -0.667 174.028 174.600 0.159 0.000 1.085 226 S CA -0.647 57.712 58.200 0.264 0.000 1.096 226 S CB 0.771 64.247 63.200 0.460 0.000 0.988 226 S HN 0.719 nan 8.310 nan 0.000 0.466 227 L N 4.252 125.544 121.223 0.114 0.000 2.329 227 L HA 0.737 5.076 4.340 -0.001 0.000 0.279 227 L C -0.694 176.149 176.870 -0.045 0.000 1.014 227 L CA -0.962 53.838 54.840 -0.067 0.000 0.814 227 L CB 1.083 43.138 42.059 -0.006 0.000 1.257 227 L HN 0.687 nan 8.230 nan 0.000 0.424 228 F N -0.449 119.269 119.950 -0.387 0.000 2.577 228 F HA 0.707 5.233 4.527 -0.001 0.000 0.318 228 F C -0.357 175.339 175.800 -0.174 0.000 1.065 228 F CA -1.246 56.517 58.000 -0.395 0.000 0.929 228 F CB 1.371 39.764 39.000 -1.011 0.000 1.237 228 F HN 0.368 nan 8.300 nan 0.000 0.468 229 E N 2.324 122.634 120.200 0.184 0.000 2.229 229 E HA 0.321 4.670 4.350 -0.001 0.000 0.283 229 E C -0.625 176.133 176.600 0.263 0.000 1.030 229 E CA -0.379 56.113 56.400 0.153 0.000 0.836 229 E CB 0.713 30.535 29.700 0.202 0.000 1.068 229 E HN 0.657 nan 8.360 nan 0.000 0.401 230 R N 3.532 124.126 120.500 0.157 0.000 2.585 230 R HA -0.002 4.337 4.340 -0.001 0.000 0.275 230 R C 0.974 177.381 176.300 0.179 0.000 1.018 230 R CA -0.230 55.994 56.100 0.207 0.000 1.072 230 R CB 0.336 30.687 30.300 0.086 0.000 0.953 230 R HN 0.636 nan 8.270 nan 0.000 0.419 231 L N 3.330 124.657 121.223 0.174 0.000 2.056 231 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 231 L C 1.884 178.788 176.870 0.055 0.000 1.078 231 L CA 1.782 56.691 54.840 0.114 0.000 0.749 231 L CB -0.363 41.713 42.059 0.027 0.000 0.901 231 L HN 0.635 nan 8.230 nan 0.000 0.433 232 Q N -0.012 119.808 119.800 0.033 0.000 2.062 232 Q HA -0.205 4.134 4.340 -0.001 0.000 0.209 232 Q C -0.377 175.620 176.000 -0.005 0.000 0.996 232 Q CA 2.635 58.439 55.803 0.003 0.000 0.859 232 Q CB -1.373 27.365 28.738 0.001 0.000 0.920 232 Q HN 0.476 nan 8.270 nan 0.000 0.415 233 P HA -0.163 nan 4.420 nan 0.000 0.218 233 P C 1.120 178.391 177.300 -0.048 0.000 1.148 233 P CA 1.331 64.416 63.100 -0.025 0.000 0.822 233 P CB -0.178 31.514 31.700 -0.013 0.000 0.784 234 I N -0.820 119.755 120.570 0.008 0.000 2.179 234 I HA -0.217 3.953 4.170 -0.001 0.000 0.242 234 I C 2.619 178.736 176.117 0.001 0.000 1.088 234 I CA 1.243 62.565 61.300 0.037 0.000 1.357 234 I CB -0.878 37.231 38.000 0.181 0.000 1.051 234 I HN -0.155 nan 8.210 nan 0.000 0.409 235 L N 0.727 121.952 121.223 0.004 0.000 2.012 235 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 235 L C 2.879 179.709 176.870 -0.068 0.000 1.073 235 L CA 1.964 56.786 54.840 -0.030 0.000 0.748 235 L CB -0.866 41.172 42.059 -0.036 0.000 0.891 235 L HN 0.396 nan 8.230 nan 0.000 0.431 236 S N -0.839 114.816 115.700 -0.075 0.000 2.387 236 S HA -0.262 4.208 4.470 -0.001 0.000 0.226 236 S C 1.951 176.474 174.600 -0.129 0.000 1.026 236 S CA 1.073 59.222 58.200 -0.084 0.000 0.972 236 S CB -0.426 62.735 63.200 -0.066 0.000 0.814 236 S HN 0.471 nan 8.310 nan 0.000 0.477 237 Q N 0.344 120.015 119.800 -0.215 0.000 2.096 237 Q HA -0.138 4.201 4.340 -0.001 0.000 0.204 237 Q C 1.185 176.949 176.000 -0.394 0.000 0.982 237 Q CA 1.714 57.293 55.803 -0.373 0.000 0.850 237 Q CB -0.267 28.123 28.738 -0.580 0.000 0.901 237 Q HN 0.849 nan 8.270 nan 0.000 0.422 238 Y N -1.380 118.880 120.300 -0.068 0.000 2.458 238 Y HA 0.295 4.845 4.550 -0.000 0.000 0.256 238 Y C 1.112 176.880 175.900 -0.220 0.000 1.159 238 Y CA -0.211 57.803 58.100 -0.144 0.000 1.261 238 Y CB 1.035 39.298 38.460 -0.328 0.000 1.119 238 Y HN 0.298 nan 8.280 nan 0.000 0.524 239 G N 1.673 110.438 108.800 -0.059 0.000 2.246 239 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.273 239 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.273 239 G C -0.274 174.541 174.900 -0.141 0.000 1.055 239 G CA -0.037 45.014 45.100 -0.082 0.000 0.851 239 G HN 0.281 nan 8.290 nan 0.000 0.500 240 L N -0.087 121.034 121.223 -0.169 0.000 2.379 240 L HA 0.685 5.024 4.340 -0.001 0.000 0.269 240 L C 0.620 177.421 176.870 -0.116 0.000 1.084 240 L CA -0.691 54.025 54.840 -0.207 0.000 0.802 240 L CB 1.791 43.702 42.059 -0.247 0.000 1.175 240 L HN 0.147 nan 8.230 nan 0.000 0.448 241 S N 1.748 117.389 115.700 -0.098 0.000 2.482 241 S HA 0.476 4.945 4.470 -0.001 0.000 0.303 241 S C -0.613 173.963 174.600 -0.040 0.000 1.091 241 S CA -0.559 57.605 58.200 -0.060 0.000 1.057 241 S CB 1.787 64.960 63.200 -0.046 0.000 1.031 241 S HN 0.332 nan 8.310 nan 0.000 0.485 242 L N 4.106 125.306 121.223 -0.039 0.000 2.426 242 L HA 0.368 4.708 4.340 -0.001 0.000 0.271 242 L C -0.586 176.282 176.870 -0.003 0.000 1.169 242 L CA 0.168 54.993 54.840 -0.026 0.000 0.836 242 L CB 0.607 42.617 42.059 -0.082 0.000 1.112 242 L HN 0.435 nan 8.230 nan 0.000 0.465 243 V N 4.489 124.422 119.914 0.033 0.000 2.432 243 V HA 0.426 4.545 4.120 -0.001 0.000 0.271 243 V C 0.483 176.597 176.094 0.032 0.000 1.046 243 V CA 0.030 62.352 62.300 0.036 0.000 0.945 243 V CB 0.781 32.640 31.823 0.059 0.000 0.992 243 V HN 0.993 nan 8.190 nan 0.000 0.471 244 T N 2.148 116.713 114.554 0.017 0.000 2.930 244 T HA 0.913 5.262 4.350 -0.001 0.000 0.290 244 T C -0.077 174.633 174.700 0.015 0.000 1.052 244 T CA -0.257 61.851 62.100 0.013 0.000 1.017 244 T CB 2.223 71.088 68.868 -0.005 0.000 1.137 244 T HN 0.899 nan 8.240 nan 0.000 0.511 245 G N 0.000 108.809 108.800 0.015 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 45.108 45.100 0.013 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925