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 2wyb_1_A DATA FIRST_RESID 6 DATA SEQUENCE TGLAADIRWT AYGVPHIRAK DERGLGYGIG YAYARDNAcL LAEEIVTARG DATA SEQUENCE ERARYFGSEG KSSAELDNLP SDIFYAWLNQ PEALQAFWQA QTPAVRQLLE DATA SEQUENCE GYAAGFNRFL READGKTTSc LGQPWLRAIA TDDLLRLTRR LLVEGGVGQF DATA SEQUENCE ADALVAAAPP GAEK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.654 174.700 -0.077 0.000 1.109 6 T CA 0.000 62.055 62.100 -0.076 0.000 1.349 6 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 7 G N 1.475 110.223 108.800 -0.088 0.000 2.149 7 G HA2 -0.142 3.818 3.960 0.001 0.000 0.235 7 G HA3 -0.142 3.818 3.960 0.001 0.000 0.235 7 G C -0.346 174.484 174.900 -0.117 0.000 1.018 7 G CA 0.365 45.419 45.100 -0.076 0.000 0.728 7 G HN 0.867 nan 8.290 nan 0.000 0.508 8 L N 0.057 121.148 121.223 -0.221 0.000 2.325 8 L HA 0.841 5.181 4.340 0.001 0.000 0.281 8 L C 0.278 176.931 176.870 -0.362 0.000 1.004 8 L CA -0.268 54.337 54.840 -0.392 0.000 0.823 8 L CB 2.048 43.617 42.059 -0.817 0.000 1.236 8 L HN 0.563 nan 8.230 nan 0.000 0.415 9 A N 3.074 125.816 122.820 -0.130 0.000 2.540 9 A HA 0.939 5.259 4.320 0.001 0.000 0.297 9 A C -1.428 176.232 177.584 0.126 0.000 1.056 9 A CA -0.257 51.801 52.037 0.035 0.000 0.700 9 A CB 1.846 20.846 19.000 -0.000 0.000 1.280 9 A HN 0.766 nan 8.150 nan 0.000 0.398 10 A N 1.212 124.125 122.820 0.155 0.000 2.549 10 A HA 0.753 5.073 4.320 0.001 0.000 0.297 10 A C -1.484 176.102 177.584 0.003 0.000 1.061 10 A CA -0.307 51.779 52.037 0.082 0.000 0.690 10 A CB 1.569 20.629 19.000 0.098 0.000 1.287 10 A HN 0.938 nan 8.150 nan 0.000 0.402 11 D N 1.329 121.714 120.400 -0.025 0.000 2.349 11 D HA 0.600 5.240 4.640 0.001 0.000 0.232 11 D C -0.782 175.448 176.300 -0.117 0.000 1.071 11 D CA -0.027 53.938 54.000 -0.057 0.000 0.832 11 D CB 0.565 41.344 40.800 -0.036 0.000 1.086 11 D HN 0.409 nan 8.370 nan 0.000 0.504 12 I N 3.777 124.229 120.570 -0.197 0.000 2.378 12 I HA 0.446 4.616 4.170 0.001 0.000 0.291 12 I C 0.222 176.106 176.117 -0.388 0.000 0.992 12 I CA -0.868 60.192 61.300 -0.399 0.000 1.154 12 I CB 1.622 39.200 38.000 -0.702 0.000 1.315 12 I HN 0.179 nan 8.210 nan 0.000 0.448 13 R N 5.626 125.933 120.500 -0.323 0.000 2.494 13 R HA 0.464 4.804 4.340 0.001 0.000 0.305 13 R C -1.459 174.764 176.300 -0.129 0.000 0.959 13 R CA -0.649 55.362 56.100 -0.149 0.000 0.864 13 R CB 2.163 32.419 30.300 -0.074 0.000 1.159 13 R HN 0.531 nan 8.270 nan 0.000 0.446 14 W N 2.578 123.950 121.300 0.120 0.000 2.478 14 W HA 0.236 4.896 4.660 0.001 0.000 0.318 14 W C 0.352 176.928 176.519 0.095 0.000 1.062 14 W CA -0.546 56.885 57.345 0.143 0.000 1.210 14 W CB 2.116 31.620 29.460 0.074 0.000 1.325 14 W HN 0.586 nan 8.180 nan 0.000 0.496 15 T N -0.372 114.393 114.554 0.351 0.000 2.893 15 T HA 0.668 5.018 4.350 0.001 0.000 0.279 15 T C 0.463 175.211 174.700 0.080 0.000 0.991 15 T CA -0.785 61.412 62.100 0.162 0.000 0.950 15 T CB 1.024 69.984 68.868 0.154 0.000 1.223 15 T HN 0.474 nan 8.240 nan 0.000 0.585 16 A N 0.123 122.872 122.820 -0.119 0.000 2.613 16 A HA 0.316 4.636 4.320 0.001 0.000 0.230 16 A C 0.178 177.526 177.584 -0.394 0.000 1.051 16 A CA 0.215 51.984 52.037 -0.447 0.000 0.754 16 A CB -1.356 17.116 19.000 -0.880 0.000 0.979 16 A HN 1.345 nan 8.150 nan 0.000 0.510 17 Y N -0.994 119.345 120.300 0.066 0.000 4.841 17 Y HA -0.217 4.334 4.550 0.001 0.000 0.242 17 Y C 1.538 177.478 175.900 0.066 0.000 1.002 17 Y CA 1.316 59.448 58.100 0.052 0.000 2.011 17 Y CB -1.918 36.573 38.460 0.052 0.000 1.554 17 Y HN 2.435 nan 8.280 nan 0.000 0.618 18 G N -0.773 108.125 108.800 0.163 0.000 2.198 18 G HA2 -0.113 3.847 3.960 0.001 0.000 0.257 18 G HA3 -0.113 3.847 3.960 0.001 0.000 0.257 18 G C -0.236 174.872 174.900 0.347 0.000 1.042 18 G CA -0.116 45.093 45.100 0.182 0.000 0.791 18 G HN 0.735 nan 8.290 nan 0.000 0.502 19 V N 2.526 122.633 119.914 0.322 0.000 2.408 19 V HA 0.430 4.550 4.120 0.001 0.000 0.267 19 V C -1.129 175.037 176.094 0.120 0.000 1.047 19 V CA -1.176 61.242 62.300 0.196 0.000 0.937 19 V CB 1.375 33.276 31.823 0.131 0.000 0.999 19 V HN 0.330 nan 8.190 nan 0.000 0.472 20 P HA 0.328 nan 4.420 nan 0.000 0.288 20 P C -0.977 176.043 177.300 -0.467 0.000 1.267 20 P CA -0.355 62.523 63.100 -0.371 0.000 0.815 20 P CB 0.871 32.375 31.700 -0.326 0.000 0.989 21 H N 2.972 121.885 119.070 -0.262 0.000 2.762 21 H HA 0.378 4.934 4.556 0.001 0.000 0.310 21 H C -0.230 174.983 175.328 -0.191 0.000 1.004 21 H CA -0.563 55.392 56.048 -0.155 0.000 1.267 21 H CB 0.815 30.514 29.762 -0.104 0.000 1.437 21 H HN 0.280 nan 8.280 nan 0.000 0.498 22 I N 3.427 123.953 120.570 -0.073 0.000 2.315 22 I HA 0.229 4.399 4.170 0.001 0.000 0.291 22 I C 0.455 176.557 176.117 -0.026 0.000 1.006 22 I CA -0.083 61.171 61.300 -0.078 0.000 1.265 22 I CB 0.890 38.852 38.000 -0.064 0.000 1.387 22 I HN 0.272 nan 8.210 nan 0.000 0.475 23 R N 4.932 125.416 120.500 -0.028 0.000 2.494 23 R HA 0.901 5.242 4.340 0.001 0.000 0.305 23 R C -0.961 175.341 176.300 0.003 0.000 0.959 23 R CA -0.699 55.397 56.100 -0.007 0.000 0.864 23 R CB 2.059 32.352 30.300 -0.010 0.000 1.159 23 R HN 0.769 nan 8.270 nan 0.000 0.446 24 A N 1.647 124.476 122.820 0.015 0.000 2.602 24 A HA 0.290 4.610 4.320 0.001 0.000 0.290 24 A C -0.128 177.467 177.584 0.019 0.000 1.114 24 A CA -0.842 51.209 52.037 0.024 0.000 0.683 24 A CB 1.462 20.488 19.000 0.044 0.000 1.281 24 A HN 0.818 nan 8.150 nan 0.000 0.416 25 K N -0.474 119.936 120.400 0.017 0.000 2.400 25 K HA 0.207 4.528 4.320 0.001 0.000 0.194 25 K C -0.313 176.295 176.600 0.013 0.000 1.033 25 K CA 1.252 57.546 56.287 0.011 0.000 1.021 25 K CB -0.054 32.450 32.500 0.006 0.000 0.808 25 K HN 0.710 nan 8.250 nan 0.000 0.505 26 D N -1.071 119.341 120.400 0.020 0.000 2.692 26 D HA 0.103 4.744 4.640 0.001 0.000 0.303 26 D C -0.107 176.214 176.300 0.035 0.000 1.278 26 D CA -0.800 53.213 54.000 0.021 0.000 0.852 26 D CB 0.815 41.624 40.800 0.015 0.000 1.375 26 D HN -0.167 nan 8.370 nan 0.000 0.453 27 E N -0.411 119.810 120.200 0.036 0.000 2.106 27 E HA 0.000 4.351 4.350 0.001 0.000 0.192 27 E C 1.815 178.462 176.600 0.078 0.000 0.984 27 E CA 1.164 57.595 56.400 0.052 0.000 0.806 27 E CB -0.009 29.716 29.700 0.040 0.000 0.750 27 E HN 0.340 nan 8.360 nan 0.000 0.458 28 R N -0.321 120.220 120.500 0.068 0.000 2.080 28 R HA -0.093 4.247 4.340 0.001 0.000 0.236 28 R C 2.475 178.836 176.300 0.101 0.000 1.137 28 R CA 1.403 57.552 56.100 0.081 0.000 0.943 28 R CB -0.750 29.574 30.300 0.040 0.000 0.846 28 R HN 0.284 nan 8.270 nan 0.000 0.431 29 G N 1.250 110.092 108.800 0.070 0.000 2.440 29 G HA2 -0.268 3.692 3.960 0.001 0.000 0.218 29 G HA3 -0.268 3.692 3.960 0.001 0.000 0.218 29 G C 1.353 176.341 174.900 0.147 0.000 1.154 29 G CA 0.484 45.644 45.100 0.101 0.000 0.767 29 G HN 0.167 nan 8.290 nan 0.000 0.552 30 L N 1.430 122.718 121.223 0.107 0.000 2.017 30 L HA 0.142 4.482 4.340 0.001 0.000 0.208 30 L C 2.844 179.793 176.870 0.132 0.000 1.073 30 L CA 2.349 57.247 54.840 0.096 0.000 0.745 30 L CB -0.922 41.180 42.059 0.072 0.000 0.894 30 L HN 0.169 nan 8.230 nan 0.000 0.432 31 G N -1.944 106.958 108.800 0.171 0.000 2.422 31 G HA2 -0.364 3.597 3.960 0.001 0.000 0.218 31 G HA3 -0.364 3.597 3.960 0.001 0.000 0.218 31 G C 1.529 176.569 174.900 0.234 0.000 1.146 31 G CA 0.889 46.126 45.100 0.229 0.000 0.769 31 G HN 0.477 nan 8.290 nan 0.000 0.547 32 Y N 2.026 122.382 120.300 0.094 0.000 2.081 32 Y HA -0.144 4.406 4.550 0.001 0.000 0.280 32 Y C 2.820 178.761 175.900 0.068 0.000 1.163 32 Y CA 1.678 59.826 58.100 0.081 0.000 1.135 32 Y CB -0.742 37.755 38.460 0.061 0.000 0.970 32 Y HN 0.128 nan 8.280 nan 0.000 0.498 33 G N 0.153 108.994 108.800 0.069 0.000 2.446 33 G HA2 -0.279 3.681 3.960 0.001 0.000 0.217 33 G HA3 -0.279 3.681 3.960 0.001 0.000 0.217 33 G C 1.796 176.689 174.900 -0.013 0.000 1.168 33 G CA 1.506 46.587 45.100 -0.031 0.000 0.771 33 G HN 0.496 nan 8.290 nan 0.000 0.551 34 I N 1.236 121.810 120.570 0.007 0.000 2.127 34 I HA -0.117 4.054 4.170 0.001 0.000 0.241 34 I C 3.143 179.158 176.117 -0.169 0.000 1.075 34 I CA 1.198 62.497 61.300 -0.002 0.000 1.334 34 I CB -0.716 37.350 38.000 0.110 0.000 1.040 34 I HN 0.245 nan 8.210 nan 0.000 0.405 35 G N -0.230 108.300 108.800 -0.450 0.000 2.440 35 G HA2 -0.331 3.630 3.960 0.001 0.000 0.218 35 G HA3 -0.331 3.630 3.960 0.001 0.000 0.218 35 G C 1.663 176.445 174.900 -0.198 0.000 1.154 35 G CA 0.878 45.520 45.100 -0.762 0.000 0.767 35 G HN 0.384 nan 8.290 nan 0.000 0.552 36 Y N 1.862 122.024 120.300 -0.230 0.000 2.114 36 Y HA 0.009 4.560 4.550 0.001 0.000 0.284 36 Y C 2.972 178.793 175.900 -0.131 0.000 1.143 36 Y CA 1.746 59.742 58.100 -0.173 0.000 1.135 36 Y CB -0.390 37.938 38.460 -0.221 0.000 0.980 36 Y HN 0.247 nan 8.280 nan 0.000 0.499 37 A N -0.588 122.307 122.820 0.126 0.000 1.877 37 A HA -0.263 4.057 4.320 0.001 0.000 0.216 37 A C 2.154 179.730 177.584 -0.013 0.000 1.186 37 A CA 1.787 53.931 52.037 0.178 0.000 0.620 37 A CB -1.652 17.464 19.000 0.194 0.000 0.822 37 A HN 0.715 nan 8.150 nan 0.000 0.443 38 Y N 0.623 120.861 120.300 -0.102 0.000 2.181 38 Y HA -0.118 4.432 4.550 0.001 0.000 0.288 38 Y C 2.678 178.473 175.900 -0.176 0.000 1.146 38 Y CA 1.178 59.240 58.100 -0.063 0.000 1.164 38 Y CB -0.498 37.995 38.460 0.055 0.000 0.982 38 Y HN 0.319 nan 8.280 nan 0.000 0.515 39 A N 0.340 122.953 122.820 -0.345 0.000 1.940 39 A HA -0.236 4.084 4.320 0.001 0.000 0.219 39 A C 2.365 179.163 177.584 -1.309 0.000 1.176 39 A CA 1.801 53.369 52.037 -0.781 0.000 0.631 39 A CB -0.833 17.536 19.000 -1.052 0.000 0.814 39 A HN 0.532 nan 8.150 nan 0.000 0.446 40 R N -0.488 119.105 120.500 -1.512 0.000 2.103 40 R HA -0.181 4.159 4.340 0.001 0.000 0.242 40 R C 1.080 176.937 176.300 -0.739 0.000 1.142 40 R CA 2.020 57.234 56.100 -1.476 0.000 0.960 40 R CB -0.205 29.597 30.300 -0.830 0.000 0.858 40 R HN 0.517 nan 8.270 nan 0.000 0.439 41 D N -1.033 119.034 120.400 -0.554 0.000 2.301 41 D HA 0.010 4.650 4.640 0.001 0.000 0.206 41 D C 0.368 176.432 176.300 -0.392 0.000 0.979 41 D CA 0.694 54.465 54.000 -0.381 0.000 0.874 41 D CB 0.269 40.896 40.800 -0.288 0.000 0.968 41 D HN 0.214 nan 8.370 nan 0.000 0.510 42 N N -0.250 118.121 118.700 -0.549 0.000 2.390 42 N HA 0.179 4.920 4.740 0.001 0.000 0.259 42 N C 0.923 176.328 175.510 -0.175 0.000 1.395 42 N CA 0.019 52.797 53.050 -0.453 0.000 0.852 42 N CB 1.440 39.405 38.487 -0.871 0.000 1.371 42 N HN -0.072 nan 8.380 nan 0.000 0.491 43 A N 0.311 123.043 122.820 -0.146 0.000 1.892 43 A HA -0.201 4.119 4.320 0.001 0.000 0.218 43 A C 2.328 180.085 177.584 0.288 0.000 1.188 43 A CA 1.598 53.681 52.037 0.076 0.000 0.631 43 A CB -0.807 18.137 19.000 -0.093 0.000 0.822 43 A HN 0.458 nan 8.150 nan 0.000 0.447 44 c N -1.120 117.595 118.600 0.190 0.000 2.429 44 c HA -0.049 4.522 4.570 0.001 0.000 0.277 44 c C 2.574 176.848 174.090 0.306 0.000 1.262 44 c CA 0.907 57.424 56.329 0.313 0.000 1.733 44 c CB -1.644 41.020 42.510 0.257 0.000 2.010 44 c HN 0.711 nan 8.230 nan 0.000 0.483 45 L N 0.304 121.639 121.223 0.186 0.000 1.989 45 L HA -0.169 4.172 4.340 0.001 0.000 0.211 45 L C 2.498 179.480 176.870 0.187 0.000 1.071 45 L CA 1.637 56.565 54.840 0.146 0.000 0.749 45 L CB -0.450 41.682 42.059 0.121 0.000 0.890 45 L HN 0.257 nan 8.230 nan 0.000 0.431 46 L N 0.072 121.468 121.223 0.289 0.000 2.046 46 L HA -0.166 4.174 4.340 0.001 0.000 0.208 46 L C 2.646 179.611 176.870 0.158 0.000 1.077 46 L CA 1.966 56.952 54.840 0.243 0.000 0.747 46 L CB -0.726 41.527 42.059 0.323 0.000 0.896 46 L HN 0.342 nan 8.230 nan 0.000 0.432 47 A N -0.888 122.106 122.820 0.291 0.000 1.883 47 A HA -0.266 4.054 4.320 0.001 0.000 0.217 47 A C 2.167 179.873 177.584 0.202 0.000 1.186 47 A CA 1.972 54.197 52.037 0.314 0.000 0.624 47 A CB -0.662 18.654 19.000 0.526 0.000 0.822 47 A HN 0.572 nan 8.150 nan 0.000 0.444 48 E N -0.475 119.794 120.200 0.115 0.000 2.058 48 E HA -0.195 4.156 4.350 0.001 0.000 0.194 48 E C 2.024 178.579 176.600 -0.074 0.000 0.997 48 E CA 1.323 57.642 56.400 -0.136 0.000 0.801 48 E CB -0.127 29.439 29.700 -0.224 0.000 0.746 48 E HN 0.540 nan 8.360 nan 0.000 0.450 49 E N 0.400 120.580 120.200 -0.033 0.000 2.152 49 E HA -0.116 4.235 4.350 0.001 0.000 0.192 49 E C 2.142 178.688 176.600 -0.091 0.000 0.983 49 E CA 0.584 56.945 56.400 -0.065 0.000 0.818 49 E CB -0.091 29.582 29.700 -0.044 0.000 0.758 49 E HN 0.371 nan 8.360 nan 0.000 0.467 50 I N 0.485 121.022 120.570 -0.054 0.000 2.202 50 I HA -0.234 3.936 4.170 0.001 0.000 0.242 50 I C 2.371 178.467 176.117 -0.035 0.000 1.091 50 I CA 0.616 61.879 61.300 -0.062 0.000 1.368 50 I CB -0.233 37.740 38.000 -0.046 0.000 1.058 50 I HN -0.077 nan 8.210 nan 0.000 0.410 51 V N 0.724 120.639 119.914 0.002 0.000 2.282 51 V HA -0.366 3.755 4.120 0.001 0.000 0.249 51 V C 2.515 178.629 176.094 0.034 0.000 1.057 51 V CA 2.678 65.004 62.300 0.045 0.000 1.032 51 V CB -1.063 30.768 31.823 0.012 0.000 0.645 51 V HN 0.497 nan 8.190 nan 0.000 0.447 52 T N 0.352 114.890 114.554 -0.026 0.000 2.635 52 T HA -0.226 4.124 4.350 0.001 0.000 0.267 52 T C 1.941 176.502 174.700 -0.231 0.000 1.040 52 T CA 1.877 63.933 62.100 -0.073 0.000 1.156 52 T CB -0.484 68.311 68.868 -0.121 0.000 0.863 52 T HN 0.603 nan 8.240 nan 0.000 0.430 53 A N 1.119 123.738 122.820 -0.335 0.000 2.066 53 A HA 0.028 4.348 4.320 0.001 0.000 0.218 53 A C 2.243 179.747 177.584 -0.133 0.000 1.157 53 A CA 0.834 52.600 52.037 -0.452 0.000 0.670 53 A CB -0.351 18.439 19.000 -0.350 0.000 0.804 53 A HN 0.399 nan 8.150 nan 0.000 0.453 54 R N -0.994 119.477 120.500 -0.047 0.000 2.307 54 R HA 0.150 4.490 4.340 0.001 0.000 0.199 54 R C 1.106 177.455 176.300 0.082 0.000 1.000 54 R CA 0.460 56.574 56.100 0.024 0.000 1.023 54 R CB -0.171 30.154 30.300 0.040 0.000 0.908 54 R HN 0.607 nan 8.270 nan 0.000 0.473 55 G N 1.831 110.709 108.800 0.130 0.000 2.295 55 G HA2 -0.287 3.674 3.960 0.001 0.000 0.287 55 G HA3 -0.287 3.674 3.960 0.001 0.000 0.287 55 G C 0.061 175.039 174.900 0.131 0.000 1.055 55 G CA 0.349 45.557 45.100 0.180 0.000 0.922 55 G HN 0.478 nan 8.290 nan 0.000 0.503 56 E N -1.297 118.984 120.200 0.136 0.000 2.624 56 E HA 0.159 4.509 4.350 0.001 0.000 0.210 56 E C 2.247 178.951 176.600 0.174 0.000 0.997 56 E CA -0.570 55.909 56.400 0.132 0.000 0.999 56 E CB 0.278 30.086 29.700 0.180 0.000 1.040 56 E HN 0.509 nan 8.360 nan 0.000 0.469 57 R N 0.634 121.246 120.500 0.188 0.000 2.081 57 R HA -0.088 4.252 4.340 0.001 0.000 0.235 57 R C 2.242 178.667 176.300 0.209 0.000 1.131 57 R CA 1.429 57.687 56.100 0.264 0.000 0.960 57 R CB -0.211 30.246 30.300 0.260 0.000 0.856 57 R HN 0.073 nan 8.270 nan 0.000 0.436 58 A N 1.362 124.261 122.820 0.131 0.000 1.930 58 A HA -0.170 4.151 4.320 0.001 0.000 0.217 58 A C 2.176 179.768 177.584 0.014 0.000 1.175 58 A CA 1.145 53.234 52.037 0.088 0.000 0.627 58 A CB -0.480 18.561 19.000 0.067 0.000 0.815 58 A HN 0.225 nan 8.150 nan 0.000 0.443 59 R N -1.690 118.779 120.500 -0.052 0.000 2.083 59 R HA -0.191 4.149 4.340 0.001 0.000 0.237 59 R C 1.766 177.886 176.300 -0.299 0.000 1.137 59 R CA 2.145 58.129 56.100 -0.193 0.000 0.951 59 R CB -0.367 29.759 30.300 -0.289 0.000 0.851 59 R HN 0.593 nan 8.270 nan 0.000 0.434 60 Y N -1.546 118.572 120.300 -0.302 0.000 2.397 60 Y HA 0.014 4.564 4.550 0.001 0.000 0.292 60 Y C 1.243 176.804 175.900 -0.565 0.000 1.115 60 Y CA 0.801 58.558 58.100 -0.572 0.000 1.208 60 Y CB 0.336 38.115 38.460 -1.134 0.000 1.046 60 Y HN 0.035 nan 8.280 nan 0.000 0.552 61 F N -1.267 118.778 119.950 0.159 0.000 2.767 61 F HA 0.514 5.041 4.527 0.000 0.000 0.323 61 F C 1.207 177.040 175.800 0.055 0.000 1.091 61 F CA -0.007 58.044 58.000 0.086 0.000 1.192 61 F CB 0.196 39.210 39.000 0.024 0.000 1.056 61 F HN -0.048 nan 8.300 nan 0.000 0.571 62 G N 0.819 109.722 108.800 0.171 0.000 2.756 62 G HA2 -0.186 3.775 3.960 0.001 0.000 0.678 62 G HA3 -0.186 3.775 3.960 0.001 0.000 0.678 62 G C 0.727 175.692 174.900 0.109 0.000 1.349 62 G CA -0.145 45.023 45.100 0.112 0.000 0.847 62 G HN 0.427 nan 8.290 nan 0.000 0.548 63 S N -1.226 114.519 115.700 0.074 0.000 2.496 63 S HA 0.107 4.577 4.470 0.001 0.000 0.224 63 S C 1.512 176.145 174.600 0.054 0.000 0.996 63 S CA 1.424 59.662 58.200 0.062 0.000 0.927 63 S CB 0.193 63.420 63.200 0.044 0.000 0.774 63 S HN 0.701 nan 8.310 nan 0.000 0.524 64 E N 1.485 121.717 120.200 0.054 0.000 2.274 64 E HA 0.109 4.459 4.350 0.001 0.000 0.194 64 E C 1.266 177.884 176.600 0.029 0.000 0.996 64 E CA 0.404 56.827 56.400 0.037 0.000 0.840 64 E CB -0.132 29.588 29.700 0.034 0.000 0.772 64 E HN 0.676 nan 8.360 nan 0.000 0.491 65 G N 0.724 109.549 108.800 0.041 0.000 2.543 65 G HA2 0.336 4.296 3.960 0.001 0.000 0.290 65 G HA3 0.336 4.296 3.960 0.001 0.000 0.290 65 G C -0.346 174.555 174.900 0.002 0.000 1.310 65 G CA -0.428 44.675 45.100 0.006 0.000 1.025 65 G HN -0.081 nan 8.290 nan 0.000 0.502 66 K N -0.902 119.477 120.400 -0.035 0.000 2.444 66 K HA 0.508 4.828 4.320 0.001 0.000 0.252 66 K C 0.045 176.614 176.600 -0.052 0.000 0.993 66 K CA -0.627 55.645 56.287 -0.025 0.000 0.847 66 K CB 2.107 34.589 32.500 -0.031 0.000 1.340 66 K HN 0.654 nan 8.250 nan 0.000 0.446 67 S N -0.586 115.103 115.700 -0.018 0.000 2.661 67 S HA 0.036 4.506 4.470 0.001 0.000 0.265 67 S C 1.183 175.753 174.600 -0.051 0.000 1.225 67 S CA 0.029 58.211 58.200 -0.030 0.000 0.986 67 S CB 1.150 64.371 63.200 0.035 0.000 1.008 67 S HN 0.680 nan 8.310 nan 0.000 0.565 68 S N -0.255 115.410 115.700 -0.058 0.000 2.507 68 S HA 0.054 4.524 4.470 0.001 0.000 0.235 68 S C 1.512 176.097 174.600 -0.025 0.000 0.988 68 S CA 0.342 58.512 58.200 -0.051 0.000 0.944 68 S CB -0.859 62.309 63.200 -0.053 0.000 0.762 68 S HN 1.101 nan 8.310 nan 0.000 0.526 69 A N 1.005 123.822 122.820 -0.006 0.000 2.251 69 A HA 0.271 4.591 4.320 0.001 0.000 0.209 69 A C 0.761 178.338 177.584 -0.012 0.000 1.187 69 A CA 0.233 52.271 52.037 0.003 0.000 0.823 69 A CB -0.361 18.661 19.000 0.036 0.000 0.846 69 A HN 0.344 nan 8.150 nan 0.000 0.486 70 E N -1.378 118.811 120.200 -0.018 0.000 2.868 70 E HA -0.186 4.165 4.350 0.001 0.000 0.278 70 E C -0.464 176.123 176.600 -0.022 0.000 1.009 70 E CA 0.729 57.114 56.400 -0.026 0.000 0.856 70 E CB -2.401 27.280 29.700 -0.032 0.000 1.428 70 E HN 0.672 nan 8.360 nan 0.000 0.423 71 L N 0.956 122.176 121.223 -0.006 0.000 2.334 71 L HA 0.286 4.627 4.340 0.001 0.000 0.277 71 L C 0.844 177.722 176.870 0.014 0.000 1.075 71 L CA -0.803 54.035 54.840 -0.004 0.000 0.804 71 L CB 0.590 42.653 42.059 0.007 0.000 1.174 71 L HN -0.219 nan 8.230 nan 0.000 0.438 72 D N 1.745 122.150 120.400 0.009 0.000 2.472 72 D HA -0.050 4.590 4.640 0.001 0.000 0.237 72 D C 0.976 177.308 176.300 0.053 0.000 1.141 72 D CA 0.181 54.194 54.000 0.023 0.000 0.875 72 D CB 0.598 41.408 40.800 0.016 0.000 1.192 72 D HN 0.403 nan 8.370 nan 0.000 0.450 73 N N 1.178 119.917 118.700 0.065 0.000 2.061 73 N HA -0.169 4.572 4.740 0.001 0.000 0.193 73 N C 1.549 177.123 175.510 0.108 0.000 1.030 73 N CA 0.610 53.722 53.050 0.102 0.000 0.856 73 N CB -0.253 38.307 38.487 0.122 0.000 1.023 73 N HN 0.322 nan 8.380 nan 0.000 0.424 74 L N 1.464 122.737 121.223 0.082 0.000 2.005 74 L HA 0.016 4.357 4.340 0.001 0.000 0.207 74 L C -0.954 175.966 176.870 0.082 0.000 1.072 74 L CA 1.824 56.710 54.840 0.077 0.000 0.744 74 L CB -1.705 40.387 42.059 0.054 0.000 0.895 74 L HN 0.058 nan 8.230 nan 0.000 0.433 75 P HA -0.172 nan 4.420 nan 0.000 0.216 75 P C 2.091 179.449 177.300 0.098 0.000 1.153 75 P CA 1.852 64.986 63.100 0.056 0.000 0.858 75 P CB -0.054 31.656 31.700 0.018 0.000 0.789 76 S N -0.916 114.858 115.700 0.122 0.000 2.359 76 S HA -0.195 4.276 4.470 0.001 0.000 0.224 76 S C 1.687 176.477 174.600 0.318 0.000 1.035 76 S CA 1.825 60.157 58.200 0.221 0.000 1.018 76 S CB -1.195 62.152 63.200 0.244 0.000 0.876 76 S HN 0.037 nan 8.310 nan 0.000 0.448 77 D N 1.115 121.661 120.400 0.243 0.000 2.123 77 D HA -0.067 4.574 4.640 0.001 0.000 0.196 77 D C 1.862 178.280 176.300 0.196 0.000 0.992 77 D CA 1.175 55.311 54.000 0.227 0.000 0.833 77 D CB -0.451 40.440 40.800 0.153 0.000 0.954 77 D HN 0.464 nan 8.370 nan 0.000 0.455 78 I N 0.044 120.708 120.570 0.158 0.000 2.179 78 I HA -0.264 3.907 4.170 0.001 0.000 0.242 78 I C 2.204 178.423 176.117 0.170 0.000 1.088 78 I CA 0.738 62.120 61.300 0.137 0.000 1.357 78 I CB -0.218 37.840 38.000 0.095 0.000 1.051 78 I HN -0.075 nan 8.210 nan 0.000 0.409 79 F N 0.984 120.931 119.950 -0.005 0.000 2.102 79 F HA -0.283 4.244 4.527 0.000 0.000 0.298 79 F C 2.247 178.017 175.800 -0.049 0.000 1.105 79 F CA 1.704 59.653 58.000 -0.085 0.000 1.239 79 F CB -0.511 38.307 39.000 -0.303 0.000 0.991 79 F HN -0.016 nan 8.300 nan 0.000 0.474 80 Y N 0.081 120.444 120.300 0.104 0.000 2.314 80 Y HA 0.056 4.606 4.550 0.000 0.000 0.293 80 Y C 2.542 178.410 175.900 -0.053 0.000 1.129 80 Y CA 0.833 58.911 58.100 -0.037 0.000 1.201 80 Y CB -1.308 37.197 38.460 0.075 0.000 0.999 80 Y HN 0.157 nan 8.280 nan 0.000 0.541 81 A N -0.540 122.361 122.820 0.134 0.000 1.902 81 A HA -0.238 4.083 4.320 0.001 0.000 0.217 81 A C 2.028 179.634 177.584 0.035 0.000 1.181 81 A CA 1.563 53.647 52.037 0.078 0.000 0.623 81 A CB -1.342 17.714 19.000 0.093 0.000 0.818 81 A HN 0.700 nan 8.150 nan 0.000 0.443 82 W N 0.349 121.573 121.300 -0.128 0.000 2.355 82 W HA -0.142 4.519 4.660 0.001 0.000 0.309 82 W C 1.741 178.127 176.519 -0.222 0.000 1.206 82 W CA 1.819 59.068 57.345 -0.162 0.000 1.284 82 W CB -0.407 28.950 29.460 -0.171 0.000 1.145 82 W HN 0.283 nan 8.180 nan 0.000 0.502 83 L N 1.628 122.618 121.223 -0.390 0.000 2.046 83 L HA -0.092 4.248 4.340 0.001 0.000 0.208 83 L C 1.038 177.647 176.870 -0.436 0.000 1.077 83 L CA 2.001 56.466 54.840 -0.626 0.000 0.747 83 L CB -0.894 40.843 42.059 -0.537 0.000 0.896 83 L HN -0.072 nan 8.230 nan 0.000 0.432 84 N N 0.452 119.010 118.700 -0.237 0.000 2.451 84 N HA 0.108 4.849 4.740 0.001 0.000 0.264 84 N C -0.467 174.957 175.510 -0.143 0.000 1.167 84 N CA -0.039 52.913 53.050 -0.162 0.000 0.898 84 N CB 0.129 38.571 38.487 -0.076 0.000 1.176 84 N HN 0.547 nan 8.380 nan 0.000 0.507 85 Q N 0.436 120.117 119.800 -0.199 0.000 2.386 85 Q HA 0.003 4.344 4.340 0.001 0.000 0.282 85 Q C -1.242 174.695 176.000 -0.106 0.000 1.050 85 Q CA -1.046 54.669 55.803 -0.148 0.000 0.918 85 Q CB 0.724 29.344 28.738 -0.196 0.000 1.266 85 Q HN 0.109 nan 8.270 nan 0.000 0.423 86 P HA -0.212 nan 4.420 nan 0.000 0.216 86 P C 0.257 177.534 177.300 -0.038 0.000 1.153 86 P CA 1.432 64.502 63.100 -0.049 0.000 0.858 86 P CB 0.310 31.988 31.700 -0.037 0.000 0.789 87 E N -0.469 119.704 120.200 -0.044 0.000 2.106 87 E HA -0.095 4.256 4.350 0.001 0.000 0.192 87 E C 2.127 178.714 176.600 -0.022 0.000 0.984 87 E CA 1.333 57.717 56.400 -0.027 0.000 0.806 87 E CB -1.014 28.666 29.700 -0.033 0.000 0.750 87 E HN 0.152 nan 8.360 nan 0.000 0.458 88 A N 0.925 123.706 122.820 -0.065 0.000 1.902 88 A HA -0.146 4.175 4.320 0.001 0.000 0.217 88 A C 2.185 179.781 177.584 0.020 0.000 1.181 88 A CA 1.110 53.112 52.037 -0.058 0.000 0.623 88 A CB -0.683 18.215 19.000 -0.170 0.000 0.818 88 A HN 0.177 nan 8.150 nan 0.000 0.443 89 L N -1.029 120.190 121.223 -0.006 0.000 2.046 89 L HA -0.264 4.076 4.340 0.001 0.000 0.208 89 L C 2.916 179.880 176.870 0.156 0.000 1.077 89 L CA 1.702 56.570 54.840 0.048 0.000 0.747 89 L CB -0.716 41.329 42.059 -0.022 0.000 0.896 89 L HN 0.494 nan 8.230 nan 0.000 0.432 90 Q N -0.186 119.675 119.800 0.101 0.000 2.020 90 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 90 Q C 2.462 178.576 176.000 0.190 0.000 0.982 90 Q CA 1.787 57.673 55.803 0.138 0.000 0.838 90 Q CB -0.308 28.472 28.738 0.071 0.000 0.899 90 Q HN 0.546 nan 8.270 nan 0.000 0.423 91 A N 0.321 123.221 122.820 0.132 0.000 1.902 91 A HA -0.207 4.113 4.320 0.001 0.000 0.217 91 A C 1.886 179.551 177.584 0.134 0.000 1.181 91 A CA 1.190 53.291 52.037 0.105 0.000 0.623 91 A CB -0.830 18.208 19.000 0.064 0.000 0.818 91 A HN 0.441 nan 8.150 nan 0.000 0.443 92 F N -0.620 119.363 119.950 0.054 0.000 2.069 92 F HA -0.214 4.313 4.527 0.001 0.000 0.298 92 F C 2.269 178.132 175.800 0.104 0.000 1.113 92 F CA 2.057 60.092 58.000 0.058 0.000 1.214 92 F CB -0.345 38.686 39.000 0.052 0.000 0.978 92 F HN 0.554 nan 8.300 nan 0.000 0.474 93 W N 1.349 122.750 121.300 0.168 0.000 2.321 93 W HA -0.284 4.376 4.660 0.001 0.000 0.306 93 W C 2.067 178.568 176.519 -0.030 0.000 1.217 93 W CA 2.096 59.481 57.345 0.066 0.000 1.257 93 W CB -0.603 28.903 29.460 0.076 0.000 1.145 93 W HN 0.206 nan 8.180 nan 0.000 0.509 94 Q N -0.154 119.673 119.800 0.044 0.000 2.224 94 Q HA -0.114 4.227 4.340 0.001 0.000 0.203 94 Q C 2.263 178.149 176.000 -0.189 0.000 0.970 94 Q CA 1.473 57.225 55.803 -0.085 0.000 0.865 94 Q CB -0.363 28.392 28.738 0.029 0.000 0.922 94 Q HN 0.251 nan 8.270 nan 0.000 0.445 95 A N 0.158 122.849 122.820 -0.216 0.000 2.238 95 A HA -0.018 4.302 4.320 0.001 0.000 0.208 95 A C 0.473 177.855 177.584 -0.336 0.000 1.177 95 A CA 0.138 52.019 52.037 -0.259 0.000 0.804 95 A CB 0.247 19.083 19.000 -0.274 0.000 0.823 95 A HN 0.118 nan 8.150 nan 0.000 0.482 96 Q N 1.374 120.922 119.800 -0.420 0.000 2.288 96 Q HA 0.279 4.619 4.340 0.001 0.000 0.254 96 Q C 0.361 176.145 176.000 -0.360 0.000 0.932 96 Q CA 0.159 55.708 55.803 -0.423 0.000 0.902 96 Q CB 0.768 29.198 28.738 -0.512 0.000 1.203 96 Q HN 0.502 nan 8.270 nan 0.000 0.415 97 T N -0.451 113.948 114.554 -0.258 0.000 2.903 97 T HA 0.106 4.457 4.350 0.001 0.000 0.314 97 T C -1.665 172.909 174.700 -0.209 0.000 1.078 97 T CA -1.247 60.735 62.100 -0.197 0.000 1.114 97 T CB 0.393 69.180 68.868 -0.135 0.000 0.987 97 T HN 0.256 nan 8.240 nan 0.000 0.548 98 P HA -0.129 nan 4.420 nan 0.000 0.216 98 P C 1.750 178.994 177.300 -0.094 0.000 1.153 98 P CA 1.741 64.762 63.100 -0.131 0.000 0.858 98 P CB -0.330 31.321 31.700 -0.083 0.000 0.789 99 A N -0.799 121.978 122.820 -0.073 0.000 1.908 99 A HA -0.183 4.137 4.320 0.001 0.000 0.218 99 A C 2.359 179.922 177.584 -0.035 0.000 1.181 99 A CA 2.042 54.054 52.037 -0.040 0.000 0.627 99 A CB -1.683 17.298 19.000 -0.033 0.000 0.818 99 A HN 0.063 nan 8.150 nan 0.000 0.445 100 V N -0.182 119.689 119.914 -0.070 0.000 2.379 100 V HA -0.224 3.897 4.120 0.001 0.000 0.245 100 V C 2.594 178.662 176.094 -0.044 0.000 1.044 100 V CA 2.024 64.293 62.300 -0.053 0.000 1.036 100 V CB -0.804 30.970 31.823 -0.083 0.000 0.664 100 V HN 0.518 nan 8.190 nan 0.000 0.453 101 R N -0.213 120.190 120.500 -0.162 0.000 2.091 101 R HA -0.240 4.100 4.340 0.001 0.000 0.238 101 R C 2.404 178.773 176.300 0.115 0.000 1.136 101 R CA 1.892 57.897 56.100 -0.158 0.000 0.959 101 R CB -0.343 29.703 30.300 -0.423 0.000 0.856 101 R HN 0.592 nan 8.270 nan 0.000 0.437 102 Q N 0.380 120.215 119.800 0.058 0.000 2.079 102 Q HA -0.090 4.250 4.340 0.001 0.000 0.200 102 Q C 2.239 178.314 176.000 0.125 0.000 0.974 102 Q CA 1.114 56.974 55.803 0.095 0.000 0.840 102 Q CB -0.060 28.709 28.738 0.051 0.000 0.898 102 Q HN 0.323 nan 8.270 nan 0.000 0.430 103 L N 0.156 121.443 121.223 0.107 0.000 2.012 103 L HA -0.245 4.095 4.340 0.001 0.000 0.210 103 L C 2.238 179.225 176.870 0.194 0.000 1.073 103 L CA 1.147 56.069 54.840 0.135 0.000 0.748 103 L CB -0.423 41.694 42.059 0.097 0.000 0.891 103 L HN 0.271 nan 8.230 nan 0.000 0.431 104 L N -0.784 120.555 121.223 0.193 0.000 2.056 104 L HA -0.194 4.146 4.340 0.001 0.000 0.207 104 L C 2.513 179.539 176.870 0.261 0.000 1.078 104 L CA 1.237 56.210 54.840 0.222 0.000 0.749 104 L CB -0.485 41.746 42.059 0.287 0.000 0.901 104 L HN 0.243 nan 8.230 nan 0.000 0.433 105 E N 0.089 120.450 120.200 0.268 0.000 2.051 105 E HA -0.183 4.168 4.350 0.001 0.000 0.192 105 E C 2.228 178.968 176.600 0.233 0.000 0.991 105 E CA 1.127 57.665 56.400 0.230 0.000 0.799 105 E CB -0.345 29.484 29.700 0.216 0.000 0.748 105 E HN 0.544 nan 8.360 nan 0.000 0.449 106 G N 0.363 109.306 108.800 0.237 0.000 2.421 106 G HA2 -0.318 3.643 3.960 0.001 0.000 0.216 106 G HA3 -0.318 3.643 3.960 0.001 0.000 0.216 106 G C 1.374 176.493 174.900 0.365 0.000 1.171 106 G CA 0.930 46.199 45.100 0.282 0.000 0.775 106 G HN 0.250 nan 8.290 nan 0.000 0.543 107 Y N 2.054 122.480 120.300 0.210 0.000 2.081 107 Y HA -0.129 4.421 4.550 0.001 0.000 0.280 107 Y C 3.003 179.042 175.900 0.232 0.000 1.163 107 Y CA 1.683 59.901 58.100 0.198 0.000 1.135 107 Y CB -0.559 37.976 38.460 0.125 0.000 0.970 107 Y HN 0.260 nan 8.280 nan 0.000 0.498 108 A N 0.283 123.383 122.820 0.465 0.000 1.883 108 A HA -0.180 4.141 4.320 0.001 0.000 0.217 108 A C 2.450 180.239 177.584 0.341 0.000 1.186 108 A CA 2.323 54.574 52.037 0.355 0.000 0.624 108 A CB -1.617 17.513 19.000 0.216 0.000 0.822 108 A HN 0.618 nan 8.150 nan 0.000 0.444 109 A N -0.715 122.302 122.820 0.329 0.000 1.933 109 A HA 0.112 4.432 4.320 0.001 0.000 0.218 109 A C 2.379 180.231 177.584 0.447 0.000 1.175 109 A CA 2.001 54.258 52.037 0.367 0.000 0.628 109 A CB -1.292 17.910 19.000 0.338 0.000 0.814 109 A HN 0.742 nan 8.150 nan 0.000 0.444 110 G N -1.571 107.455 108.800 0.376 0.000 2.394 110 G HA2 -0.147 3.814 3.960 0.001 0.000 0.215 110 G HA3 -0.147 3.814 3.960 0.001 0.000 0.215 110 G C 1.449 176.425 174.900 0.128 0.000 1.165 110 G CA 0.966 46.078 45.100 0.019 0.000 0.784 110 G HN 0.455 nan 8.290 nan 0.000 0.535 111 F N 2.244 122.198 119.950 0.007 0.000 2.095 111 F HA -0.129 4.399 4.527 0.000 0.000 0.298 111 F C 2.462 178.345 175.800 0.138 0.000 1.104 111 F CA 1.839 59.863 58.000 0.040 0.000 1.232 111 F CB -0.051 39.000 39.000 0.085 0.000 0.987 111 F HN 0.057 nan 8.300 nan 0.000 0.475 112 N N 0.237 119.164 118.700 0.379 0.000 2.223 112 N HA -0.166 4.574 4.740 0.001 0.000 0.185 112 N C 2.022 177.627 175.510 0.159 0.000 1.016 112 N CA 0.871 54.079 53.050 0.263 0.000 0.863 112 N CB -0.559 38.085 38.487 0.261 0.000 0.983 112 N HN 0.349 nan 8.380 nan 0.000 0.429 113 R N 0.032 120.651 120.500 0.199 0.000 2.073 113 R HA -0.106 4.235 4.340 0.001 0.000 0.234 113 R C 2.021 178.409 176.300 0.146 0.000 1.134 113 R CA 0.982 57.200 56.100 0.196 0.000 0.952 113 R CB -0.558 29.890 30.300 0.247 0.000 0.850 113 R HN 0.191 nan 8.270 nan 0.000 0.433 114 F N 1.642 121.574 119.950 -0.031 0.000 2.126 114 F HA -0.216 4.311 4.527 0.001 0.000 0.299 114 F C 2.040 177.702 175.800 -0.229 0.000 1.096 114 F CA 1.488 59.328 58.000 -0.266 0.000 1.255 114 F CB -0.336 38.257 39.000 -0.679 0.000 0.997 114 F HN 0.005 nan 8.300 nan 0.000 0.479 115 L N 0.024 121.130 121.223 -0.195 0.000 2.013 115 L HA -0.278 4.062 4.340 0.001 0.000 0.212 115 L C 2.694 179.438 176.870 -0.209 0.000 1.073 115 L CA 1.720 56.435 54.840 -0.208 0.000 0.753 115 L CB -0.701 41.324 42.059 -0.056 0.000 0.890 115 L HN 0.127 nan 8.230 nan 0.000 0.432 116 R N -0.065 120.364 120.500 -0.119 0.000 2.105 116 R HA -0.191 4.149 4.340 0.001 0.000 0.239 116 R C 1.888 178.100 176.300 -0.147 0.000 1.135 116 R CA 1.498 57.544 56.100 -0.089 0.000 0.967 116 R CB -0.193 30.096 30.300 -0.019 0.000 0.861 116 R HN 0.526 nan 8.270 nan 0.000 0.442 117 E N 0.053 120.113 120.200 -0.234 0.000 2.400 117 E HA 0.126 4.476 4.350 0.001 0.000 0.195 117 E C 0.008 176.377 176.600 -0.385 0.000 1.012 117 E CA -0.192 56.057 56.400 -0.251 0.000 0.875 117 E CB 0.472 30.066 29.700 -0.178 0.000 0.859 117 E HN 0.217 nan 8.360 nan 0.000 0.498 118 A N 2.597 125.065 122.820 -0.587 0.000 2.548 118 A HA -0.016 4.304 4.320 0.001 0.000 0.247 118 A C 0.403 177.800 177.584 -0.311 0.000 1.067 118 A CA 0.276 51.935 52.037 -0.631 0.000 0.757 118 A CB 0.065 18.670 19.000 -0.659 0.000 0.996 118 A HN 0.202 nan 8.150 nan 0.000 0.504 119 D N 1.162 121.422 120.400 -0.233 0.000 2.479 119 D HA 0.310 4.950 4.640 0.001 0.000 0.218 119 D C 0.929 177.168 176.300 -0.102 0.000 1.177 119 D CA 0.679 54.594 54.000 -0.141 0.000 0.830 119 D CB -0.159 40.574 40.800 -0.111 0.000 1.014 119 D HN 1.313 nan 8.370 nan 0.000 0.503 120 G N 1.334 110.075 108.800 -0.098 0.000 2.194 120 G HA2 -0.394 3.566 3.960 0.001 0.000 0.236 120 G HA3 -0.394 3.566 3.960 0.001 0.000 0.236 120 G C 1.031 175.908 174.900 -0.037 0.000 0.987 120 G CA 0.423 45.487 45.100 -0.059 0.000 0.635 120 G HN 0.465 nan 8.290 nan 0.000 0.520 121 K N 0.539 120.916 120.400 -0.039 0.000 2.059 121 K HA -0.157 4.163 4.320 0.001 0.000 0.212 121 K C 2.077 178.666 176.600 -0.019 0.000 1.050 121 K CA 2.401 58.670 56.287 -0.029 0.000 0.927 121 K CB -0.208 32.273 32.500 -0.031 0.000 0.714 121 K HN 0.775 nan 8.250 nan 0.000 0.447 122 T N -2.715 111.846 114.554 0.011 0.000 3.393 122 T HA 0.209 4.560 4.350 0.001 0.000 0.298 122 T C -0.576 174.126 174.700 0.004 0.000 1.004 122 T CA -0.746 61.348 62.100 -0.010 0.000 0.956 122 T CB 0.807 69.643 68.868 -0.052 0.000 1.182 122 T HN -0.074 nan 8.240 nan 0.000 0.497 123 T N 1.067 115.633 114.554 0.021 0.000 2.985 123 T HA 0.377 4.727 4.350 0.001 0.000 0.315 123 T C 0.685 175.382 174.700 -0.006 0.000 1.001 123 T CA -0.576 61.537 62.100 0.022 0.000 1.016 123 T CB 1.697 70.601 68.868 0.061 0.000 0.993 123 T HN 0.046 nan 8.240 nan 0.000 0.454 124 S N 0.977 116.680 115.700 0.004 0.000 2.527 124 S HA -0.031 4.440 4.470 0.001 0.000 0.222 124 S C 1.957 176.557 174.600 -0.001 0.000 0.985 124 S CA 0.156 58.360 58.200 0.007 0.000 0.921 124 S CB -0.209 63.007 63.200 0.028 0.000 0.772 124 S HN 0.995 nan 8.310 nan 0.000 0.529 125 c N 0.540 119.124 118.600 -0.027 0.000 2.884 125 c HA 0.562 5.133 4.570 0.001 0.000 0.287 125 c C 0.475 174.418 174.090 -0.245 0.000 1.310 125 c CA -1.370 54.879 56.329 -0.132 0.000 1.725 125 c CB -2.090 40.313 42.510 -0.179 0.000 2.060 125 c HN 0.319 nan 8.230 nan 0.000 0.618 126 L N 2.802 123.936 121.223 -0.148 0.000 2.578 126 L HA 0.428 4.769 4.340 0.001 0.000 0.279 126 L C 1.423 178.196 176.870 -0.163 0.000 1.227 126 L CA 2.686 57.436 54.840 -0.150 0.000 0.900 126 L CB 0.229 42.225 42.059 -0.105 0.000 1.144 126 L HN 0.808 nan 8.230 nan 0.000 0.496 127 G N 1.851 110.545 108.800 -0.177 0.000 2.225 127 G HA2 -0.240 3.720 3.960 0.001 0.000 0.254 127 G HA3 -0.240 3.720 3.960 0.001 0.000 0.254 127 G C 0.328 175.104 174.900 -0.208 0.000 0.988 127 G CA 0.040 45.048 45.100 -0.153 0.000 0.625 127 G HN 0.601 nan 8.290 nan 0.000 0.527 128 Q N 0.713 120.292 119.800 -0.370 0.000 2.337 128 Q HA 0.228 4.569 4.340 0.001 0.000 0.270 128 Q C -0.851 174.849 176.000 -0.500 0.000 1.002 128 Q CA -0.855 54.610 55.803 -0.563 0.000 0.888 128 Q CB 1.212 29.180 28.738 -1.283 0.000 1.222 128 Q HN 0.325 nan 8.270 nan 0.000 0.400 129 P HA -0.152 nan 4.420 nan 0.000 0.219 129 P C 0.855 178.137 177.300 -0.030 0.000 1.146 129 P CA 1.461 64.544 63.100 -0.028 0.000 0.808 129 P CB -0.110 31.708 31.700 0.197 0.000 0.779 130 W N -0.895 120.271 121.300 -0.223 0.000 3.139 130 W HA 0.275 4.935 4.660 0.000 0.000 0.260 130 W C 0.095 176.506 176.519 -0.179 0.000 1.312 130 W CA -0.506 56.510 57.345 -0.548 0.000 1.606 130 W CB -0.981 27.865 29.460 -1.022 0.000 1.118 130 W HN -0.164 nan 8.180 nan 0.000 0.675 131 L N 3.546 124.574 121.223 -0.326 0.000 2.312 131 L HA 0.388 4.728 4.340 0.001 0.000 0.287 131 L C -0.230 176.630 176.870 -0.016 0.000 1.091 131 L CA -0.288 54.463 54.840 -0.147 0.000 0.846 131 L CB -0.145 41.706 42.059 -0.346 0.000 1.219 131 L HN -0.092 nan 8.230 nan 0.000 0.439 132 R N 3.415 123.981 120.500 0.110 0.000 2.799 132 R HA 0.789 5.129 4.340 0.001 0.000 0.270 132 R C -0.636 175.775 176.300 0.186 0.000 1.010 132 R CA -0.721 55.449 56.100 0.116 0.000 0.916 132 R CB 1.347 31.715 30.300 0.112 0.000 1.228 132 R HN 0.658 nan 8.270 nan 0.000 0.469 133 A N 2.098 125.011 122.820 0.155 0.000 2.561 133 A HA 0.257 4.578 4.320 0.001 0.000 0.234 133 A C 0.390 178.072 177.584 0.164 0.000 1.055 133 A CA 0.109 52.258 52.037 0.186 0.000 0.756 133 A CB -0.393 18.686 19.000 0.132 0.000 0.986 133 A HN 0.674 nan 8.150 nan 0.000 0.505 134 I N -0.892 119.786 120.570 0.180 0.000 2.707 134 I HA 0.857 5.027 4.170 0.001 0.000 0.309 134 I C 0.114 176.270 176.117 0.065 0.000 1.001 134 I CA -0.908 60.438 61.300 0.075 0.000 1.129 134 I CB 2.145 40.116 38.000 -0.049 0.000 1.308 134 I HN 0.668 nan 8.210 nan 0.000 0.466 135 A N 2.513 125.340 122.820 0.011 0.000 2.313 135 A HA 0.556 4.876 4.320 0.001 0.000 0.323 135 A C 1.025 178.582 177.584 -0.044 0.000 1.133 135 A CA 0.016 52.043 52.037 -0.016 0.000 0.847 135 A CB 1.000 19.970 19.000 -0.051 0.000 1.308 135 A HN 0.934 nan 8.150 nan 0.000 0.475 136 T N -1.636 112.869 114.554 -0.081 0.000 2.759 136 T HA -0.183 4.168 4.350 0.001 0.000 0.269 136 T C 0.927 175.546 174.700 -0.135 0.000 1.042 136 T CA 2.127 64.165 62.100 -0.103 0.000 1.140 136 T CB -0.498 68.240 68.868 -0.218 0.000 0.864 136 T HN 0.553 nan 8.240 nan 0.000 0.455 137 D N 1.727 122.015 120.400 -0.186 0.000 2.149 137 D HA -0.098 4.542 4.640 0.001 0.000 0.198 137 D C 1.959 178.199 176.300 -0.101 0.000 0.990 137 D CA 1.182 55.096 54.000 -0.142 0.000 0.839 137 D CB -0.462 40.253 40.800 -0.142 0.000 0.948 137 D HN 0.454 nan 8.370 nan 0.000 0.460 138 D N 0.053 120.398 120.400 -0.092 0.000 2.144 138 D HA -0.097 4.543 4.640 0.001 0.000 0.199 138 D C 2.324 178.550 176.300 -0.124 0.000 0.984 138 D CA 0.432 54.375 54.000 -0.096 0.000 0.834 138 D CB -0.168 40.582 40.800 -0.084 0.000 0.955 138 D HN 0.289 nan 8.370 nan 0.000 0.465 139 L N 0.335 121.484 121.223 -0.123 0.000 2.156 139 L HA -0.073 4.268 4.340 0.001 0.000 0.208 139 L C 2.548 179.346 176.870 -0.119 0.000 1.095 139 L CA 0.431 55.176 54.840 -0.157 0.000 0.770 139 L CB -0.355 41.601 42.059 -0.171 0.000 0.914 139 L HN 0.018 nan 8.230 nan 0.000 0.439 140 L N -0.494 120.686 121.223 -0.072 0.000 2.083 140 L HA -0.181 4.159 4.340 0.001 0.000 0.209 140 L C 2.830 179.562 176.870 -0.230 0.000 1.083 140 L CA 1.235 56.003 54.840 -0.120 0.000 0.752 140 L CB -0.585 41.462 42.059 -0.019 0.000 0.899 140 L HN 0.234 nan 8.230 nan 0.000 0.433 141 R N 0.244 120.643 120.500 -0.168 0.000 2.083 141 R HA -0.149 4.191 4.340 0.001 0.000 0.237 141 R C 2.336 178.535 176.300 -0.168 0.000 1.137 141 R CA 1.303 57.307 56.100 -0.160 0.000 0.951 141 R CB -0.456 29.769 30.300 -0.126 0.000 0.851 141 R HN 0.308 nan 8.270 nan 0.000 0.434 142 L N -0.197 120.925 121.223 -0.168 0.000 2.046 142 L HA -0.174 4.166 4.340 0.001 0.000 0.208 142 L C 2.411 179.199 176.870 -0.137 0.000 1.077 142 L CA 1.419 56.163 54.840 -0.159 0.000 0.747 142 L CB -0.749 41.209 42.059 -0.168 0.000 0.896 142 L HN 0.242 nan 8.230 nan 0.000 0.432 143 T N -0.505 113.954 114.554 -0.158 0.000 2.684 143 T HA -0.187 4.164 4.350 0.001 0.000 0.267 143 T C 2.042 176.645 174.700 -0.161 0.000 1.036 143 T CA 1.357 63.373 62.100 -0.140 0.000 1.148 143 T CB -0.173 68.617 68.868 -0.130 0.000 0.863 143 T HN 0.300 nan 8.240 nan 0.000 0.436 144 R N 0.476 120.815 120.500 -0.269 0.000 2.092 144 R HA 0.055 4.395 4.340 0.001 0.000 0.231 144 R C 2.675 178.962 176.300 -0.023 0.000 1.119 144 R CA 0.962 56.925 56.100 -0.229 0.000 0.970 144 R CB -0.241 29.849 30.300 -0.351 0.000 0.864 144 R HN 0.306 nan 8.270 nan 0.000 0.440 145 R N 1.323 121.839 120.500 0.027 0.000 2.096 145 R HA -0.157 4.184 4.340 0.001 0.000 0.240 145 R C 2.071 178.462 176.300 0.152 0.000 1.139 145 R CA 1.531 57.745 56.100 0.189 0.000 0.952 145 R CB -0.321 30.002 30.300 0.037 0.000 0.854 145 R HN 0.188 nan 8.270 nan 0.000 0.436 146 L N 0.380 121.635 121.223 0.054 0.000 2.093 146 L HA -0.153 4.187 4.340 0.001 0.000 0.208 146 L C 2.412 179.322 176.870 0.066 0.000 1.085 146 L CA 0.339 55.209 54.840 0.051 0.000 0.755 146 L CB -0.411 41.654 42.059 0.010 0.000 0.904 146 L HN 0.259 nan 8.230 nan 0.000 0.435 147 L N 0.254 121.510 121.223 0.055 0.000 2.042 147 L HA -0.154 4.187 4.340 0.001 0.000 0.210 147 L C 2.244 179.173 176.870 0.099 0.000 1.076 147 L CA 1.890 56.772 54.840 0.069 0.000 0.749 147 L CB -0.394 41.696 42.059 0.051 0.000 0.893 147 L HN 0.236 nan 8.230 nan 0.000 0.432 148 V N -4.445 115.551 119.914 0.136 0.000 3.633 148 V HA 0.127 4.247 4.120 0.001 0.000 0.283 148 V C 1.756 177.959 176.094 0.182 0.000 1.305 148 V CA 0.256 62.665 62.300 0.183 0.000 1.153 148 V CB -0.528 31.451 31.823 0.261 0.000 0.950 148 V HN 0.294 nan 8.190 nan 0.000 0.432 149 E N 2.110 122.395 120.200 0.142 0.000 2.478 149 E HA 0.024 4.375 4.350 0.001 0.000 0.198 149 E C 1.908 178.561 176.600 0.089 0.000 1.046 149 E CA 1.117 57.584 56.400 0.111 0.000 0.870 149 E CB 0.261 30.014 29.700 0.088 0.000 0.818 149 E HN 0.773 nan 8.360 nan 0.000 0.527 150 G N -0.210 108.647 108.800 0.096 0.000 3.277 150 G HA2 0.264 4.224 3.960 0.001 0.000 0.243 150 G HA3 0.264 4.224 3.960 0.001 0.000 0.243 150 G C 0.693 175.665 174.900 0.120 0.000 1.107 150 G CA 0.390 45.544 45.100 0.090 0.000 0.771 150 G HN 0.294 nan 8.290 nan 0.000 0.544 151 G N -0.485 108.405 108.800 0.150 0.000 3.382 151 G HA2 0.252 4.212 3.960 0.001 0.000 0.183 151 G HA3 0.252 4.212 3.960 0.001 0.000 0.183 151 G C 0.821 175.867 174.900 0.244 0.000 1.246 151 G CA 0.645 45.847 45.100 0.169 0.000 0.828 151 G HN 0.114 nan 8.290 nan 0.000 0.728 152 V N 1.850 121.902 119.914 0.231 0.000 2.594 152 V HA 0.017 4.137 4.120 0.001 0.000 0.253 152 V C 2.742 179.010 176.094 0.290 0.000 1.069 152 V CA 2.993 65.464 62.300 0.285 0.000 1.082 152 V CB -0.705 31.322 31.823 0.341 0.000 0.680 152 V HN 0.705 nan 8.190 nan 0.000 0.469 153 G N -0.975 107.991 108.800 0.277 0.000 2.469 153 G HA2 -0.313 3.647 3.960 0.001 0.000 0.220 153 G HA3 -0.313 3.647 3.960 0.001 0.000 0.220 153 G C 1.366 176.181 174.900 -0.141 0.000 1.136 153 G CA 0.960 46.079 45.100 0.031 0.000 0.759 153 G HN 0.617 nan 8.290 nan 0.000 0.562 154 Q N -0.968 118.838 119.800 0.010 0.000 2.437 154 Q HA 0.061 4.401 4.340 0.001 0.000 0.210 154 Q C 0.817 176.626 176.000 -0.319 0.000 0.972 154 Q CA 0.467 56.195 55.803 -0.126 0.000 0.903 154 Q CB 0.028 28.714 28.738 -0.086 0.000 0.967 154 Q HN 0.598 nan 8.270 nan 0.000 0.486 155 F N -1.117 118.721 119.950 -0.187 0.000 2.735 155 F HA 0.359 4.886 4.527 0.001 0.000 0.304 155 F C 1.453 177.073 175.800 -0.300 0.000 1.119 155 F CA -0.329 57.562 58.000 -0.183 0.000 1.280 155 F CB 0.127 39.063 39.000 -0.106 0.000 0.994 155 F HN -0.036 nan 8.300 nan 0.000 0.520 156 A N 0.083 122.639 122.820 -0.439 0.000 1.883 156 A HA -0.207 4.113 4.320 0.001 0.000 0.217 156 A C 2.154 179.548 177.584 -0.316 0.000 1.186 156 A CA 2.281 53.861 52.037 -0.762 0.000 0.624 156 A CB -0.503 17.722 19.000 -1.291 0.000 0.822 156 A HN 0.250 nan 8.150 nan 0.000 0.444 157 D N -0.107 120.154 120.400 -0.232 0.000 2.117 157 D HA -0.070 4.571 4.640 0.001 0.000 0.197 157 D C 2.252 178.501 176.300 -0.084 0.000 0.987 157 D CA 1.510 55.431 54.000 -0.131 0.000 0.829 157 D CB -0.403 40.325 40.800 -0.120 0.000 0.961 157 D HN 0.439 nan 8.370 nan 0.000 0.460 158 A N 1.031 123.813 122.820 -0.063 0.000 1.933 158 A HA -0.122 4.199 4.320 0.001 0.000 0.218 158 A C 2.288 179.863 177.584 -0.016 0.000 1.175 158 A CA 0.889 52.928 52.037 0.002 0.000 0.628 158 A CB -0.758 18.319 19.000 0.129 0.000 0.814 158 A HN 0.285 nan 8.150 nan 0.000 0.444 159 L N -0.259 120.939 121.223 -0.042 0.000 2.017 159 L HA -0.130 4.211 4.340 0.001 0.000 0.208 159 L C 2.341 179.147 176.870 -0.106 0.000 1.073 159 L CA 1.651 56.426 54.840 -0.109 0.000 0.745 159 L CB -0.240 41.730 42.059 -0.149 0.000 0.894 159 L HN 0.185 nan 8.230 nan 0.000 0.432 160 V N 0.407 120.280 119.914 -0.067 0.000 2.343 160 V HA -0.271 3.850 4.120 0.001 0.000 0.247 160 V C 2.763 178.832 176.094 -0.041 0.000 1.051 160 V CA 1.668 63.941 62.300 -0.044 0.000 1.036 160 V CB -1.079 30.734 31.823 -0.017 0.000 0.654 160 V HN 0.611 nan 8.190 nan 0.000 0.451 161 A N -0.036 122.761 122.820 -0.039 0.000 2.121 161 A HA 0.240 4.561 4.320 0.001 0.000 0.218 161 A C 1.547 179.112 177.584 -0.032 0.000 1.154 161 A CA 0.864 52.883 52.037 -0.031 0.000 0.679 161 A CB -0.496 18.487 19.000 -0.028 0.000 0.795 161 A HN 0.576 nan 8.150 nan 0.000 0.458 162 A N 0.326 123.120 122.820 -0.044 0.000 2.475 162 A HA 0.575 4.896 4.320 0.001 0.000 0.293 162 A C 0.343 177.904 177.584 -0.040 0.000 1.252 162 A CA 0.520 52.531 52.037 -0.044 0.000 0.920 162 A CB -0.786 18.176 19.000 -0.063 0.000 1.125 162 A HN 1.301 nan 8.150 nan 0.000 0.528 163 A N 4.418 127.222 122.820 -0.028 0.000 2.475 163 A HA 0.854 5.174 4.320 0.001 0.000 0.301 163 A C -2.449 175.125 177.584 -0.017 0.000 1.059 163 A CA -1.308 50.716 52.037 -0.022 0.000 0.710 163 A CB 0.674 19.664 19.000 -0.017 0.000 1.288 163 A HN 0.722 nan 8.150 nan 0.000 0.408 164 P HA 0.429 nan 4.420 nan 0.000 0.272 164 P C -2.435 174.860 177.300 -0.009 0.000 1.223 164 P CA -0.615 62.478 63.100 -0.011 0.000 0.784 164 P CB -0.399 31.296 31.700 -0.009 0.000 0.923 165 P HA 0.137 nan 4.420 nan 0.000 0.270 165 P C 0.456 177.753 177.300 -0.005 0.000 1.223 165 P CA -0.099 62.997 63.100 -0.006 0.000 0.785 165 P CB 0.526 32.223 31.700 -0.006 0.000 0.923 166 G N 0.155 108.953 108.800 -0.004 0.000 3.137 166 G HA2 0.384 4.344 3.960 0.001 0.000 0.163 166 G HA3 0.384 4.344 3.960 0.001 0.000 0.163 166 G C 0.513 175.411 174.900 -0.003 0.000 1.602 166 G CA 0.154 45.252 45.100 -0.003 0.000 1.067 166 G HN 0.554 nan 8.290 nan 0.000 0.568 167 A N -0.129 122.690 122.820 -0.003 0.000 2.460 167 A HA 0.334 4.654 4.320 0.001 0.000 0.258 167 A C 0.952 178.535 177.584 -0.002 0.000 1.300 167 A CA 0.047 52.083 52.037 -0.002 0.000 0.913 167 A CB -0.506 18.493 19.000 -0.002 0.000 1.031 167 A HN 0.562 nan 8.150 nan 0.000 0.512 168 E N 0.750 120.948 120.200 -0.003 0.000 2.392 168 E HA 0.177 4.528 4.350 0.001 0.000 0.259 168 E C -0.292 176.306 176.600 -0.003 0.000 1.108 168 E CA -0.237 56.162 56.400 -0.003 0.000 0.916 168 E CB 1.009 30.707 29.700 -0.003 0.000 0.989 168 E HN 0.327 nan 8.360 nan 0.000 0.432 169 K N 0.000 120.398 120.400 -0.003 0.000 2.780 169 K HA 0.000 4.320 4.320 0.001 0.000 0.191 169 K CA 0.000 56.285 56.287 -0.002 0.000 0.838 169 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 169 K HN 0.000 nan 8.250 nan 0.000 0.543