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 1ayb_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRWFHPNITG VEAENLLLTR GVDGSFLARP SKSNPGDFTL SVRRNGAVTH DATA SEQUENCE IKIQNTGDYY DLYGGEKFAT LAELVQYYME HHGQLKEKNG DVIELKYPLN 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 175.923 176.300 -0.629 0.000 0.893 4 R CA 0.000 55.799 56.100 -0.502 0.000 0.921 4 R CB 0.000 30.191 30.300 -0.181 0.000 0.687 5 R N 1.713 122.015 120.500 -0.330 0.000 2.366 5 R HA -0.027 4.314 4.340 0.001 0.000 0.201 5 R C 1.096 177.275 176.300 -0.202 0.000 1.057 5 R CA 1.619 57.564 56.100 -0.258 0.000 1.086 5 R CB -1.312 28.906 30.300 -0.136 0.000 0.914 5 R HN 0.631 nan 8.270 nan 0.000 0.476 6 W N -2.962 118.340 121.300 0.003 0.000 3.256 6 W HA 0.328 4.989 4.660 0.002 0.000 0.269 6 W C -0.392 176.243 176.519 0.193 0.000 1.310 6 W CA -1.113 56.254 57.345 0.038 0.000 1.673 6 W CB -0.279 29.167 29.460 -0.024 0.000 1.115 6 W HN 0.123 nan 8.180 nan 0.000 0.686 7 F N 3.610 123.370 119.950 -0.317 0.000 2.410 7 F HA 0.401 4.928 4.527 0.001 0.000 0.349 7 F C -0.283 175.308 175.800 -0.348 0.000 1.117 7 F CA -1.415 56.425 58.000 -0.268 0.000 1.104 7 F CB 0.496 39.086 39.000 -0.684 0.000 1.122 7 F HN -0.078 nan 8.300 nan 0.000 0.483 8 H N 7.916 126.653 119.070 -0.555 0.000 2.991 8 H HA 0.231 4.788 4.556 0.002 0.000 0.304 8 H C -2.076 172.885 175.328 -0.611 0.000 1.040 8 H CA -1.387 54.392 56.048 -0.447 0.000 1.410 8 H CB 1.788 31.461 29.762 -0.148 0.000 1.529 8 H HN 0.440 nan 8.280 nan 0.000 0.509 9 P HA -0.067 nan 4.420 nan 0.000 0.239 9 P C 0.887 178.128 177.300 -0.098 0.000 1.188 9 P CA 0.506 63.402 63.100 -0.340 0.000 0.794 9 P CB 0.599 32.110 31.700 -0.316 0.000 0.937 10 N N 0.172 118.823 118.700 -0.082 0.000 2.424 10 N HA 0.008 4.749 4.740 0.001 0.000 0.178 10 N C 0.703 176.213 175.510 -0.000 0.000 1.060 10 N CA 0.114 53.149 53.050 -0.025 0.000 0.901 10 N CB -0.516 37.958 38.487 -0.023 0.000 0.979 10 N HN 0.203 nan 8.380 nan 0.000 0.451 11 I N 1.726 122.303 120.570 0.011 0.000 2.499 11 I HA 0.099 4.269 4.170 0.001 0.000 0.296 11 I C 0.673 176.796 176.117 0.010 0.000 0.992 11 I CA -0.587 60.719 61.300 0.010 0.000 1.297 11 I CB 1.628 39.630 38.000 0.004 0.000 1.410 11 I HN 0.080 nan 8.210 nan 0.000 0.507 12 T N 1.400 115.953 114.554 -0.002 0.000 2.862 12 T HA 0.307 4.657 4.350 0.001 0.000 0.276 12 T C 1.273 175.957 174.700 -0.026 0.000 0.974 12 T CA -0.238 61.856 62.100 -0.009 0.000 0.966 12 T CB 1.423 70.287 68.868 -0.008 0.000 1.072 12 T HN 0.722 nan 8.240 nan 0.000 0.538 13 G N -0.018 108.749 108.800 -0.055 0.000 2.476 13 G HA2 -0.184 3.776 3.960 0.001 0.000 0.218 13 G HA3 -0.184 3.776 3.960 0.001 0.000 0.218 13 G C 1.421 176.300 174.900 -0.035 0.000 1.164 13 G CA 0.957 45.989 45.100 -0.113 0.000 0.768 13 G HN 0.612 nan 8.290 nan 0.000 0.560 14 V N 0.756 120.664 119.914 -0.010 0.000 2.343 14 V HA -0.187 3.934 4.120 0.001 0.000 0.247 14 V C 2.708 178.810 176.094 0.013 0.000 1.051 14 V CA 2.330 64.638 62.300 0.013 0.000 1.036 14 V CB -0.501 31.327 31.823 0.008 0.000 0.654 14 V HN 0.505 nan 8.190 nan 0.000 0.451 15 E N 0.245 120.445 120.200 0.000 0.000 2.106 15 E HA -0.149 4.202 4.350 0.001 0.000 0.192 15 E C 2.296 178.888 176.600 -0.013 0.000 0.984 15 E CA 1.169 57.564 56.400 -0.008 0.000 0.806 15 E CB -0.333 29.358 29.700 -0.015 0.000 0.750 15 E HN 0.600 nan 8.360 nan 0.000 0.458 16 A N 1.172 123.988 122.820 -0.007 0.000 2.019 16 A HA -0.233 4.087 4.320 0.001 0.000 0.219 16 A C 1.899 179.519 177.584 0.060 0.000 1.164 16 A CA 1.455 53.498 52.037 0.010 0.000 0.644 16 A CB -0.286 18.748 19.000 0.056 0.000 0.805 16 A HN 0.113 nan 8.150 nan 0.000 0.449 17 E N 0.186 120.434 120.200 0.081 0.000 2.028 17 E HA -0.134 4.217 4.350 0.001 0.000 0.191 17 E C 1.902 178.523 176.600 0.036 0.000 0.988 17 E CA 1.515 57.960 56.400 0.076 0.000 0.799 17 E CB -0.227 29.521 29.700 0.080 0.000 0.755 17 E HN 0.777 nan 8.360 nan 0.000 0.447 18 N N -0.071 118.642 118.700 0.022 0.000 2.104 18 N HA -0.185 4.555 4.740 0.001 0.000 0.190 18 N C 1.682 177.194 175.510 0.003 0.000 1.024 18 N CA 0.749 53.805 53.050 0.011 0.000 0.853 18 N CB -0.080 38.410 38.487 0.006 0.000 1.008 18 N HN 0.014 nan 8.380 nan 0.000 0.424 19 L N 1.023 122.241 121.223 -0.009 0.000 2.027 19 L HA -0.087 4.253 4.340 0.001 0.000 0.206 19 L C 2.112 178.979 176.870 -0.005 0.000 1.074 19 L CA 1.159 55.989 54.840 -0.017 0.000 0.745 19 L CB -0.433 41.594 42.059 -0.054 0.000 0.898 19 L HN 0.171 nan 8.230 nan 0.000 0.433 20 L N -1.269 119.958 121.223 0.007 0.000 2.275 20 L HA -0.192 4.148 4.340 0.001 0.000 0.215 20 L C 2.193 179.076 176.870 0.021 0.000 1.119 20 L CA 0.747 55.601 54.840 0.023 0.000 0.790 20 L CB -0.340 41.744 42.059 0.041 0.000 0.919 20 L HN 0.288 nan 8.230 nan 0.000 0.443 21 L N -1.144 120.089 121.223 0.016 0.000 2.084 21 L HA -0.094 4.246 4.340 0.001 0.000 0.202 21 L C 2.836 179.711 176.870 0.009 0.000 1.074 21 L CA 1.587 56.436 54.840 0.014 0.000 0.757 21 L CB -0.914 41.153 42.059 0.014 0.000 0.918 21 L HN 0.367 nan 8.230 nan 0.000 0.444 22 T N -1.947 112.611 114.554 0.006 0.000 2.698 22 T HA -0.157 4.194 4.350 0.001 0.000 0.260 22 T C 1.949 176.649 174.700 -0.000 0.000 1.044 22 T CA 0.746 62.847 62.100 0.002 0.000 1.149 22 T CB -0.305 68.564 68.868 0.001 0.000 0.864 22 T HN 0.187 nan 8.240 nan 0.000 0.419 23 R N 1.468 121.967 120.500 -0.001 0.000 2.276 23 R HA 0.310 4.650 4.340 0.001 0.000 0.196 23 R C 1.342 177.640 176.300 -0.004 0.000 0.961 23 R CA 0.276 56.374 56.100 -0.004 0.000 1.024 23 R CB 0.012 30.311 30.300 -0.002 0.000 0.940 23 R HN 0.537 nan 8.270 nan 0.000 0.480 24 G N 0.537 109.340 108.800 0.006 0.000 2.521 24 G HA2 0.475 4.436 3.960 0.001 0.000 0.323 24 G HA3 0.475 4.436 3.960 0.001 0.000 0.323 24 G C -0.412 174.499 174.900 0.018 0.000 1.211 24 G CA -0.412 44.698 45.100 0.018 0.000 0.979 24 G HN 0.008 nan 8.290 nan 0.000 0.490 25 V N -2.662 117.275 119.914 0.038 0.000 3.126 25 V HA 0.569 4.689 4.120 0.001 0.000 0.314 25 V C -0.860 175.308 176.094 0.124 0.000 1.138 25 V CA -1.353 60.974 62.300 0.044 0.000 1.034 25 V CB 1.977 33.786 31.823 -0.023 0.000 1.075 25 V HN 0.482 nan 8.190 nan 0.000 0.442 26 D N 1.395 121.870 120.400 0.125 0.000 2.434 26 D HA 0.482 5.123 4.640 0.001 0.000 0.252 26 D C 1.108 177.538 176.300 0.218 0.000 1.185 26 D CA 2.030 56.111 54.000 0.135 0.000 0.886 26 D CB 0.848 41.704 40.800 0.092 0.000 1.148 26 D HN 1.408 nan 8.370 nan 0.000 0.483 27 G N 1.817 110.726 108.800 0.182 0.000 2.231 27 G HA2 -0.224 3.737 3.960 0.001 0.000 0.206 27 G HA3 -0.224 3.737 3.960 0.001 0.000 0.206 27 G C 0.462 175.517 174.900 0.259 0.000 0.996 27 G CA -0.135 45.050 45.100 0.143 0.000 0.645 27 G HN 0.495 nan 8.290 nan 0.000 0.498 28 S N 1.100 116.992 115.700 0.320 0.000 2.549 28 S HA 0.666 5.137 4.470 0.001 0.000 0.279 28 S C -0.147 174.600 174.600 0.246 0.000 1.321 28 S CA 0.496 58.845 58.200 0.249 0.000 1.054 28 S CB 0.424 63.717 63.200 0.155 0.000 0.899 28 S HN 1.160 nan 8.310 nan 0.000 0.497 29 F N 1.317 121.323 119.950 0.092 0.000 2.692 29 F HA 0.903 5.430 4.527 -0.000 0.000 0.320 29 F C -1.341 174.531 175.800 0.121 0.000 1.123 29 F CA -1.591 56.447 58.000 0.063 0.000 0.961 29 F CB 0.858 39.856 39.000 -0.003 0.000 1.383 29 F HN 0.440 nan 8.300 nan 0.000 0.483 30 L N -0.504 120.964 121.223 0.409 0.000 2.775 30 L HA 0.979 5.320 4.340 0.001 0.000 0.263 30 L C -1.540 175.638 176.870 0.513 0.000 1.017 30 L CA -1.280 53.805 54.840 0.408 0.000 0.891 30 L CB 1.359 43.529 42.059 0.185 0.000 1.482 30 L HN 1.171 nan 8.230 nan 0.000 0.410 31 A N 0.859 124.091 122.820 0.688 0.000 2.350 31 A HA 1.018 5.338 4.320 0.001 0.000 0.324 31 A C -0.582 177.323 177.584 0.536 0.000 1.118 31 A CA -0.584 51.822 52.037 0.616 0.000 0.783 31 A CB 1.221 20.698 19.000 0.795 0.000 1.236 31 A HN 0.968 nan 8.150 nan 0.000 0.457 32 R N 1.002 121.766 120.500 0.440 0.000 2.799 32 R HA 0.733 5.073 4.340 0.001 0.000 0.270 32 R C -3.320 173.249 176.300 0.447 0.000 1.010 32 R CA -2.023 54.268 56.100 0.318 0.000 0.916 32 R CB 1.022 31.432 30.300 0.183 0.000 1.228 32 R HN 0.338 nan 8.270 nan 0.000 0.469 33 P HA 0.058 nan 4.420 nan 0.000 0.275 33 P C -0.614 176.769 177.300 0.140 0.000 1.228 33 P CA -0.316 62.955 63.100 0.286 0.000 0.786 33 P CB 1.111 32.923 31.700 0.186 0.000 0.927 34 S N 1.128 116.865 115.700 0.062 0.000 2.545 34 S HA 0.380 4.851 4.470 0.001 0.000 0.275 34 S C 1.469 176.071 174.600 0.002 0.000 1.299 34 S CA -0.131 58.087 58.200 0.030 0.000 1.048 34 S CB 0.100 63.308 63.200 0.014 0.000 0.938 34 S HN 0.443 nan 8.310 nan 0.000 0.496 35 K N 2.654 123.049 120.400 -0.009 0.000 2.186 35 K HA 0.073 4.394 4.320 0.001 0.000 0.202 35 K C 2.215 178.807 176.600 -0.014 0.000 1.052 35 K CA 1.595 57.874 56.287 -0.013 0.000 0.965 35 K CB -1.074 31.412 32.500 -0.022 0.000 0.746 35 K HN 0.645 nan 8.250 nan 0.000 0.457 36 S N 1.486 117.178 115.700 -0.014 0.000 2.336 36 S HA -0.047 4.424 4.470 0.001 0.000 0.214 36 S C 0.551 175.145 174.600 -0.010 0.000 1.032 36 S CA 0.967 59.160 58.200 -0.011 0.000 1.001 36 S CB -0.173 63.021 63.200 -0.011 0.000 0.953 36 S HN 0.658 nan 8.310 nan 0.000 0.430 37 N N 2.367 121.063 118.700 -0.007 0.000 2.485 37 N HA 0.401 5.141 4.740 0.001 0.000 0.243 37 N C -3.071 172.415 175.510 -0.041 0.000 0.987 37 N CA -1.532 51.510 53.050 -0.013 0.000 0.940 37 N CB 1.027 39.521 38.487 0.012 0.000 1.122 37 N HN 0.114 nan 8.380 nan 0.000 0.509 38 P HA 0.161 nan 4.420 nan 0.000 0.267 38 P C 0.838 178.082 177.300 -0.092 0.000 1.205 38 P CA 0.327 63.394 63.100 -0.055 0.000 0.765 38 P CB 0.769 32.451 31.700 -0.030 0.000 0.828 39 G N 1.547 110.260 108.800 -0.145 0.000 2.176 39 G HA2 -0.183 3.778 3.960 0.001 0.000 0.253 39 G HA3 -0.183 3.778 3.960 0.001 0.000 0.253 39 G C 0.039 174.681 174.900 -0.430 0.000 0.979 39 G CA -0.130 44.846 45.100 -0.206 0.000 0.641 39 G HN 0.497 nan 8.290 nan 0.000 0.530 40 D N -0.819 119.316 120.400 -0.442 0.000 2.592 40 D HA 0.828 5.468 4.640 0.001 0.000 0.259 40 D C -0.055 175.800 176.300 -0.741 0.000 1.144 40 D CA -0.174 53.521 54.000 -0.508 0.000 1.080 40 D CB 0.847 41.576 40.800 -0.118 0.000 1.225 40 D HN 0.049 nan 8.370 nan 0.000 0.619 41 F N -0.998 119.077 119.950 0.207 0.000 2.613 41 F HA 0.527 5.054 4.527 0.000 0.000 0.310 41 F C 0.062 175.981 175.800 0.199 0.000 1.085 41 F CA -0.740 57.395 58.000 0.224 0.000 0.945 41 F CB 2.075 41.245 39.000 0.284 0.000 1.298 41 F HN -0.106 nan 8.300 nan 0.000 0.455 42 T N 2.501 117.280 114.554 0.375 0.000 2.876 42 T HA 0.633 4.983 4.350 0.001 0.000 0.289 42 T C -0.631 174.232 174.700 0.271 0.000 1.014 42 T CA -0.622 61.636 62.100 0.263 0.000 0.986 42 T CB 1.479 70.444 68.868 0.163 0.000 1.021 42 T HN 0.349 nan 8.240 nan 0.000 0.458 43 L N 2.126 123.479 121.223 0.216 0.000 2.350 43 L HA 0.554 4.894 4.340 0.001 0.000 0.275 43 L C 0.249 177.258 176.870 0.232 0.000 1.099 43 L CA -0.382 54.574 54.840 0.192 0.000 0.808 43 L CB 1.255 43.343 42.059 0.048 0.000 1.149 43 L HN 0.581 nan 8.230 nan 0.000 0.442 44 S N 1.782 117.641 115.700 0.265 0.000 2.519 44 S HA 0.641 5.112 4.470 0.001 0.000 0.309 44 S C -0.623 174.087 174.600 0.183 0.000 1.100 44 S CA -0.606 57.761 58.200 0.278 0.000 1.059 44 S CB 1.940 65.353 63.200 0.356 0.000 1.008 44 S HN 0.240 nan 8.310 nan 0.000 0.478 45 V N 3.305 123.271 119.914 0.086 0.000 2.540 45 V HA 0.514 4.634 4.120 0.001 0.000 0.302 45 V C 0.061 176.180 176.094 0.043 0.000 1.035 45 V CA -0.922 61.433 62.300 0.092 0.000 0.873 45 V CB 1.770 33.610 31.823 0.030 0.000 0.992 45 V HN 0.812 nan 8.190 nan 0.000 0.428 46 R N 4.172 124.718 120.500 0.076 0.000 2.196 46 R HA 0.548 4.888 4.340 0.001 0.000 0.340 46 R C -0.270 176.057 176.300 0.046 0.000 1.043 46 R CA -0.504 55.624 56.100 0.047 0.000 0.883 46 R CB 0.502 30.840 30.300 0.063 0.000 1.078 46 R HN 0.783 nan 8.270 nan 0.000 0.462 47 R N 3.830 124.339 120.500 0.015 0.000 2.451 47 R HA 0.138 4.479 4.340 0.001 0.000 0.307 47 R C -0.966 175.338 176.300 0.007 0.000 0.965 47 R CA -0.460 55.647 56.100 0.012 0.000 0.865 47 R CB 0.744 31.040 30.300 -0.006 0.000 1.174 47 R HN 0.856 nan 8.270 nan 0.000 0.455 48 N N 3.287 121.997 118.700 0.017 0.000 2.671 48 N HA -0.217 4.524 4.740 0.001 0.000 0.261 48 N C 0.625 176.141 175.510 0.009 0.000 1.053 48 N CA 1.735 54.793 53.050 0.013 0.000 0.732 48 N CB -0.792 37.698 38.487 0.005 0.000 0.887 48 N HN 1.095 nan 8.380 nan 0.000 0.546 49 G N -1.694 107.114 108.800 0.013 0.000 2.498 49 G HA2 -0.111 3.850 3.960 0.001 0.000 0.229 49 G HA3 -0.111 3.850 3.960 0.001 0.000 0.229 49 G C 0.343 175.245 174.900 0.004 0.000 1.156 49 G CA 0.666 45.771 45.100 0.009 0.000 0.680 49 G HN 1.343 nan 8.290 nan 0.000 0.512 50 A N -0.507 122.311 122.820 -0.003 0.000 2.344 50 A HA 0.876 5.197 4.320 0.001 0.000 0.307 50 A C -0.167 177.399 177.584 -0.030 0.000 1.151 50 A CA 0.167 52.195 52.037 -0.015 0.000 0.842 50 A CB 1.761 20.748 19.000 -0.023 0.000 1.350 50 A HN 1.220 nan 8.150 nan 0.000 0.459 51 V N 0.821 120.701 119.914 -0.056 0.000 2.481 51 V HA 0.556 4.677 4.120 0.001 0.000 0.286 51 V C 0.024 175.964 176.094 -0.258 0.000 1.042 51 V CA -0.098 62.131 62.300 -0.118 0.000 0.928 51 V CB 1.313 33.085 31.823 -0.085 0.000 0.986 51 V HN 0.898 nan 8.190 nan 0.000 0.462 52 T N 4.114 118.487 114.554 -0.301 0.000 2.861 52 T HA 0.548 4.899 4.350 0.001 0.000 0.287 52 T C -0.823 173.635 174.700 -0.404 0.000 1.003 52 T CA -0.504 61.413 62.100 -0.306 0.000 0.977 52 T CB 0.986 69.777 68.868 -0.127 0.000 0.996 52 T HN 0.653 nan 8.240 nan 0.000 0.448 53 H N 1.718 120.804 119.070 0.027 0.000 2.569 53 H HA 0.625 5.182 4.556 0.002 0.000 0.357 53 H C -0.522 174.826 175.328 0.032 0.000 1.153 53 H CA -0.870 55.202 56.048 0.040 0.000 1.193 53 H CB 1.622 31.410 29.762 0.044 0.000 1.602 53 H HN 0.446 nan 8.280 nan 0.000 0.523 54 I N 2.361 123.035 120.570 0.174 0.000 2.533 54 I HA 0.149 4.319 4.170 0.001 0.000 0.290 54 I C -0.247 175.963 176.117 0.155 0.000 1.056 54 I CA -1.034 60.332 61.300 0.109 0.000 1.057 54 I CB 1.904 39.928 38.000 0.041 0.000 1.240 54 I HN 0.112 nan 8.210 nan 0.000 0.423 55 K N 6.465 126.964 120.400 0.165 0.000 2.276 55 K HA 0.504 4.824 4.320 0.001 0.000 0.283 55 K C -0.436 176.391 176.600 0.379 0.000 1.044 55 K CA -0.251 56.184 56.287 0.247 0.000 0.944 55 K CB 1.202 33.800 32.500 0.162 0.000 1.012 55 K HN 0.516 nan 8.250 nan 0.000 0.472 56 I N 2.346 123.124 120.570 0.346 0.000 2.396 56 I HA 0.113 4.284 4.170 0.001 0.000 0.292 56 I C 0.726 176.957 176.117 0.189 0.000 0.999 56 I CA -0.583 60.894 61.300 0.295 0.000 1.310 56 I CB 1.269 39.472 38.000 0.338 0.000 1.404 56 I HN 0.372 nan 8.210 nan 0.000 0.496 57 Q N 5.534 125.188 119.800 -0.243 0.000 2.257 57 Q HA 0.225 4.565 4.340 0.001 0.000 0.255 57 Q C -0.857 174.996 176.000 -0.245 0.000 0.920 57 Q CA -0.592 54.855 55.803 -0.594 0.000 0.927 57 Q CB 1.207 29.107 28.738 -1.397 0.000 1.229 57 Q HN 0.585 nan 8.270 nan 0.000 0.433 58 N N 1.927 120.485 118.700 -0.236 0.000 2.479 58 N HA 0.152 4.893 4.740 0.001 0.000 0.261 58 N C -0.168 175.076 175.510 -0.442 0.000 0.979 58 N CA -0.347 52.452 53.050 -0.419 0.000 0.930 58 N CB 1.562 39.877 38.487 -0.288 0.000 1.172 58 N HN 0.624 nan 8.380 nan 0.000 0.499 59 T N 0.088 114.286 114.554 -0.592 0.000 3.081 59 T HA 0.346 4.696 4.350 0.001 0.000 0.250 59 T C 1.237 175.732 174.700 -0.343 0.000 1.100 59 T CA 0.513 62.325 62.100 -0.480 0.000 1.038 59 T CB 0.008 68.476 68.868 -0.665 0.000 0.962 59 T HN 0.672 nan 8.240 nan 0.000 0.516 60 G N 1.852 110.447 108.800 -0.343 0.000 2.850 60 G HA2 -0.262 3.699 3.960 0.001 0.000 0.207 60 G HA3 -0.262 3.699 3.960 0.001 0.000 0.207 60 G C 0.639 175.425 174.900 -0.190 0.000 1.302 60 G CA 0.241 45.214 45.100 -0.213 0.000 0.832 60 G HN 0.488 nan 8.290 nan 0.000 0.543 61 D N 0.314 120.597 120.400 -0.196 0.000 2.323 61 D HA 0.359 4.999 4.640 0.001 0.000 0.209 61 D C 0.831 177.156 176.300 0.042 0.000 0.973 61 D CA 1.659 55.627 54.000 -0.054 0.000 0.874 61 D CB 0.095 40.908 40.800 0.021 0.000 0.930 61 D HN 0.854 nan 8.370 nan 0.000 0.521 62 Y N -2.923 117.264 120.300 -0.188 0.000 2.814 62 Y HA 0.451 5.001 4.550 0.001 0.000 0.348 62 Y C -2.038 173.682 175.900 -0.299 0.000 1.245 62 Y CA -1.783 56.215 58.100 -0.170 0.000 1.086 62 Y CB 0.289 38.690 38.460 -0.099 0.000 1.373 62 Y HN -0.285 nan 8.280 nan 0.000 0.451 63 Y N 1.944 122.422 120.300 0.295 0.000 2.352 63 Y HA 0.591 5.141 4.550 0.001 0.000 0.339 63 Y C -0.444 175.680 175.900 0.374 0.000 0.992 63 Y CA -0.351 57.895 58.100 0.242 0.000 1.100 63 Y CB 1.678 40.296 38.460 0.264 0.000 1.192 63 Y HN 0.759 nan 8.280 nan 0.000 0.458 64 D N 0.744 121.375 120.400 0.384 0.000 2.752 64 D HA 0.292 4.933 4.640 0.001 0.000 0.313 64 D C -1.265 175.157 176.300 0.203 0.000 1.225 64 D CA -0.760 53.434 54.000 0.324 0.000 0.976 64 D CB 0.988 41.930 40.800 0.238 0.000 1.443 64 D HN 0.435 nan 8.370 nan 0.000 0.515 65 L N 0.143 121.483 121.223 0.195 0.000 3.048 65 L HA 0.318 4.658 4.340 0.001 0.000 0.234 65 L C -0.631 176.391 176.870 0.252 0.000 1.318 65 L CA -0.719 54.225 54.840 0.173 0.000 1.109 65 L CB -0.986 41.126 42.059 0.088 0.000 1.480 65 L HN 0.362 nan 8.230 nan 0.000 0.495 66 Y N -0.450 119.920 120.300 0.116 0.000 3.027 66 Y HA -0.128 4.423 4.550 0.001 0.000 0.195 66 Y C 1.078 177.025 175.900 0.078 0.000 1.381 66 Y CA 1.014 59.164 58.100 0.085 0.000 1.015 66 Y CB -1.507 36.987 38.460 0.056 0.000 1.329 66 Y HN 0.635 nan 8.280 nan 0.000 0.462 67 G N -1.794 107.103 108.800 0.162 0.000 2.371 67 G HA2 0.577 4.538 3.960 0.001 0.000 0.663 67 G HA3 0.577 4.538 3.960 0.001 0.000 0.663 67 G C -0.009 174.950 174.900 0.098 0.000 1.311 67 G CA 0.158 45.328 45.100 0.116 0.000 0.985 67 G HN 1.938 nan 8.290 nan 0.000 0.566 68 G N -1.101 107.735 108.800 0.060 0.000 2.610 68 G HA2 0.396 4.356 3.960 0.001 0.000 0.304 68 G HA3 0.396 4.356 3.960 0.001 0.000 0.304 68 G C -0.304 174.533 174.900 -0.105 0.000 1.309 68 G CA 0.565 45.707 45.100 0.071 0.000 0.906 68 G HN 1.342 nan 8.290 nan 0.000 0.521 69 E N 0.551 120.625 120.200 -0.209 0.000 2.343 69 E HA 0.490 4.840 4.350 0.001 0.000 0.269 69 E C 0.260 176.226 176.600 -1.057 0.000 1.047 69 E CA -0.178 55.851 56.400 -0.617 0.000 0.874 69 E CB 0.881 30.134 29.700 -0.746 0.000 1.033 69 E HN 0.418 nan 8.360 nan 0.000 0.409 70 K N 1.958 121.745 120.400 -1.023 0.000 2.143 70 K HA 0.410 4.731 4.320 0.001 0.000 0.272 70 K C -0.766 175.205 176.600 -1.048 0.000 1.001 70 K CA -0.181 55.541 56.287 -0.940 0.000 0.915 70 K CB 0.638 32.514 32.500 -1.040 0.000 1.047 70 K HN 0.200 nan 8.250 nan 0.000 0.458 71 F N -0.183 119.768 119.950 0.001 0.000 2.577 71 F HA 0.454 4.982 4.527 0.001 0.000 0.318 71 F C 0.956 176.867 175.800 0.185 0.000 1.065 71 F CA -1.202 56.822 58.000 0.039 0.000 0.929 71 F CB 1.765 40.792 39.000 0.046 0.000 1.237 71 F HN 0.578 nan 8.300 nan 0.000 0.468 72 A N 0.260 123.272 122.820 0.320 0.000 1.975 72 A HA 0.199 4.519 4.320 0.001 0.000 0.215 72 A C 0.783 178.605 177.584 0.398 0.000 1.170 72 A CA 1.476 53.684 52.037 0.285 0.000 0.656 72 A CB -0.563 18.538 19.000 0.168 0.000 0.821 72 A HN 0.731 nan 8.150 nan 0.000 0.449 73 T N -4.642 110.089 114.554 0.296 0.000 2.901 73 T HA 0.554 4.905 4.350 0.001 0.000 0.293 73 T C 0.824 175.358 174.700 -0.278 0.000 1.084 73 T CA -0.555 61.598 62.100 0.087 0.000 1.008 73 T CB 1.229 70.115 68.868 0.030 0.000 1.170 73 T HN -0.010 nan 8.240 nan 0.000 0.509 74 L N 0.910 121.709 121.223 -0.706 0.000 2.012 74 L HA -0.050 4.291 4.340 0.001 0.000 0.210 74 L C 3.008 179.768 176.870 -0.182 0.000 1.073 74 L CA 2.065 56.531 54.840 -0.624 0.000 0.748 74 L CB -0.863 40.824 42.059 -0.620 0.000 0.891 74 L HN 1.008 nan 8.230 nan 0.000 0.431 75 A N 0.473 123.260 122.820 -0.056 0.000 1.908 75 A HA -0.271 4.050 4.320 0.001 0.000 0.218 75 A C 1.998 179.607 177.584 0.043 0.000 1.181 75 A CA 2.013 54.143 52.037 0.156 0.000 0.627 75 A CB -0.594 18.448 19.000 0.071 0.000 0.818 75 A HN 0.733 nan 8.150 nan 0.000 0.445 76 E N -0.231 119.943 120.200 -0.042 0.000 2.285 76 E HA -0.029 4.322 4.350 0.001 0.000 0.194 76 E C 1.913 178.313 176.600 -0.333 0.000 0.997 76 E CA 0.737 57.081 56.400 -0.092 0.000 0.845 76 E CB -0.469 29.219 29.700 -0.020 0.000 0.782 76 E HN 0.577 nan 8.360 nan 0.000 0.491 77 L N 1.028 121.991 121.223 -0.434 0.000 2.012 77 L HA -0.168 4.173 4.340 0.001 0.000 0.210 77 L C 2.327 178.965 176.870 -0.387 0.000 1.073 77 L CA 1.146 55.533 54.840 -0.755 0.000 0.748 77 L CB -0.101 41.809 42.059 -0.249 0.000 0.891 77 L HN 0.076 nan 8.230 nan 0.000 0.431 78 V N -0.115 119.610 119.914 -0.316 0.000 2.427 78 V HA -0.281 3.840 4.120 0.001 0.000 0.248 78 V C 2.467 178.410 176.094 -0.252 0.000 1.051 78 V CA 1.862 63.926 62.300 -0.393 0.000 1.048 78 V CB -0.393 30.947 31.823 -0.806 0.000 0.666 78 V HN 0.620 nan 8.190 nan 0.000 0.456 79 Q N 0.008 119.712 119.800 -0.160 0.000 2.061 79 Q HA -0.289 4.052 4.340 0.001 0.000 0.204 79 Q C 2.110 178.045 176.000 -0.107 0.000 0.984 79 Q CA 2.494 58.248 55.803 -0.081 0.000 0.846 79 Q CB -0.697 28.030 28.738 -0.018 0.000 0.902 79 Q HN 0.715 nan 8.270 nan 0.000 0.421 80 Y N -0.675 119.422 120.300 -0.339 0.000 2.224 80 Y HA -0.218 4.332 4.550 0.001 0.000 0.289 80 Y C 1.179 176.880 175.900 -0.331 0.000 1.146 80 Y CA 1.703 59.581 58.100 -0.371 0.000 1.182 80 Y CB -0.136 37.852 38.460 -0.786 0.000 0.983 80 Y HN 0.238 nan 8.280 nan 0.000 0.524 81 Y N -0.920 119.276 120.300 -0.173 0.000 2.519 81 Y HA -0.057 4.494 4.550 0.001 0.000 0.287 81 Y C 2.189 177.913 175.900 -0.293 0.000 1.128 81 Y CA 0.694 58.666 58.100 -0.214 0.000 1.282 81 Y CB -0.220 38.126 38.460 -0.189 0.000 1.027 81 Y HN 0.171 nan 8.280 nan 0.000 0.551 82 M N -0.847 118.646 119.600 -0.178 0.000 2.236 82 M HA -0.131 4.350 4.480 0.001 0.000 0.266 82 M C 1.640 177.727 176.300 -0.356 0.000 1.070 82 M CA 1.582 56.756 55.300 -0.210 0.000 1.137 82 M CB -0.216 32.315 32.600 -0.115 0.000 1.378 82 M HN 0.234 nan 8.290 nan 0.000 0.426 83 E N -0.541 119.440 120.200 -0.366 0.000 2.112 83 E HA -0.095 4.255 4.350 0.001 0.000 0.190 83 E C 0.033 176.129 176.600 -0.841 0.000 0.979 83 E CA 0.734 56.802 56.400 -0.552 0.000 0.814 83 E CB 0.082 29.505 29.700 -0.462 0.000 0.762 83 E HN 0.556 nan 8.360 nan 0.000 0.460 84 H N 0.667 119.366 119.070 -0.619 0.000 2.638 84 H HA 0.147 4.703 4.556 0.001 0.000 0.242 84 H C -0.643 174.495 175.328 -0.317 0.000 1.610 84 H CA -0.423 55.306 56.048 -0.533 0.000 1.275 84 H CB -0.226 29.026 29.762 -0.849 0.000 1.583 84 H HN 0.071 nan 8.280 nan 0.000 0.556 85 H N 1.257 120.266 119.070 -0.102 0.000 3.064 85 H HA 0.043 4.600 4.556 0.001 0.000 0.329 85 H C 1.497 176.818 175.328 -0.013 0.000 1.020 85 H CA 1.660 57.674 56.048 -0.057 0.000 1.402 85 H CB 0.650 30.369 29.762 -0.070 0.000 1.379 85 H HN 1.038 nan 8.280 nan 0.000 0.594 86 G N 2.838 111.719 108.800 0.136 0.000 2.241 86 G HA2 -0.308 3.652 3.960 0.001 0.000 0.244 86 G HA3 -0.308 3.652 3.960 0.001 0.000 0.244 86 G C 1.093 176.053 174.900 0.101 0.000 0.998 86 G CA 0.333 45.489 45.100 0.093 0.000 0.621 86 G HN 0.597 nan 8.290 nan 0.000 0.519 87 Q N -0.258 119.628 119.800 0.144 0.000 2.515 87 Q HA 0.250 4.590 4.340 0.001 0.000 0.212 87 Q C 0.599 176.708 176.000 0.182 0.000 0.970 87 Q CA 0.462 56.382 55.803 0.194 0.000 0.941 87 Q CB 0.051 28.969 28.738 0.299 0.000 0.998 87 Q HN 0.593 nan 8.270 nan 0.000 0.518 88 L N 1.478 122.766 121.223 0.108 0.000 2.301 88 L HA 0.370 4.710 4.340 0.001 0.000 0.278 88 L C -0.491 176.389 176.870 0.018 0.000 1.022 88 L CA -0.314 54.543 54.840 0.028 0.000 0.854 88 L CB 1.022 43.048 42.059 -0.055 0.000 1.226 88 L HN -0.182 nan 8.230 nan 0.000 0.429 89 K N 2.221 122.634 120.400 0.022 0.000 2.292 89 K HA 0.569 4.889 4.320 0.001 0.000 0.257 89 K C 0.110 176.713 176.600 0.006 0.000 0.940 89 K CA -0.477 55.819 56.287 0.015 0.000 0.811 89 K CB 1.995 34.509 32.500 0.022 0.000 1.120 89 K HN 0.573 nan 8.250 nan 0.000 0.428 90 E N 2.690 122.889 120.200 -0.001 0.000 2.390 90 E HA 0.019 4.369 4.350 0.001 0.000 0.261 90 E C -0.287 176.315 176.600 0.003 0.000 1.076 90 E CA -0.572 55.826 56.400 -0.003 0.000 0.905 90 E CB -0.085 29.610 29.700 -0.009 0.000 0.984 90 E HN 0.554 nan 8.360 nan 0.000 0.427 91 K N 0.693 121.095 120.400 0.004 0.000 2.253 91 K HA 0.236 4.556 4.320 0.001 0.000 0.273 91 K C 0.688 177.291 176.600 0.005 0.000 1.118 91 K CA 0.800 57.090 56.287 0.006 0.000 1.100 91 K CB -1.356 31.147 32.500 0.005 0.000 0.932 91 K HN 1.377 nan 8.250 nan 0.000 0.433 92 N N 1.277 119.981 118.700 0.007 0.000 2.708 92 N HA -0.169 4.572 4.740 0.001 0.000 0.249 92 N C 0.371 175.883 175.510 0.003 0.000 1.097 92 N CA 1.084 54.138 53.050 0.006 0.000 0.710 92 N CB -1.724 36.766 38.487 0.005 0.000 1.032 92 N HN 0.927 nan 8.380 nan 0.000 0.551 93 G N -2.378 106.424 108.800 0.002 0.000 3.119 93 G HA2 0.820 4.781 3.960 0.001 0.000 0.206 93 G HA3 0.820 4.781 3.960 0.001 0.000 0.206 93 G C 0.145 175.045 174.900 0.000 0.000 1.313 93 G CA 1.032 46.132 45.100 -0.000 0.000 1.010 93 G HN 1.171 nan 8.290 nan 0.000 0.578 94 D N -1.436 118.962 120.400 -0.002 0.000 2.380 94 D HA 0.508 5.148 4.640 0.001 0.000 0.254 94 D C 1.070 177.369 176.300 -0.001 0.000 1.288 94 D CA 0.395 54.394 54.000 -0.001 0.000 1.008 94 D CB 0.371 41.169 40.800 -0.003 0.000 1.099 94 D HN 1.081 nan 8.370 nan 0.000 0.537 95 V N -2.926 116.988 119.914 -0.000 0.000 3.083 95 V HA 0.671 4.792 4.120 0.001 0.000 0.306 95 V C 0.283 176.371 176.094 -0.009 0.000 1.077 95 V CA -0.563 61.737 62.300 0.001 0.000 1.073 95 V CB 0.809 32.635 31.823 0.006 0.000 1.081 95 V HN 0.640 nan 8.190 nan 0.000 0.474 96 I N 1.383 121.942 120.570 -0.017 0.000 2.466 96 I HA 0.527 4.698 4.170 0.001 0.000 0.289 96 I C -0.673 175.419 176.117 -0.043 0.000 1.026 96 I CA -0.461 60.818 61.300 -0.036 0.000 1.078 96 I CB 1.957 39.922 38.000 -0.059 0.000 1.249 96 I HN 0.656 nan 8.210 nan 0.000 0.429 97 E N 5.948 126.123 120.200 -0.041 0.000 2.176 97 E HA 0.374 4.724 4.350 0.001 0.000 0.267 97 E C -0.952 175.600 176.600 -0.080 0.000 0.893 97 E CA -0.864 55.509 56.400 -0.045 0.000 0.761 97 E CB 2.746 32.430 29.700 -0.027 0.000 1.133 97 E HN 0.339 nan 8.360 nan 0.000 0.409 98 L N 4.028 125.153 121.223 -0.163 0.000 2.556 98 L HA 0.205 4.546 4.340 0.001 0.000 0.245 98 L C 1.281 178.102 176.870 -0.081 0.000 1.174 98 L CA 0.330 54.960 54.840 -0.350 0.000 1.117 98 L CB 0.041 41.663 42.059 -0.729 0.000 1.409 98 L HN 0.343 nan 8.230 nan 0.000 0.411 99 K N 1.287 121.698 120.400 0.019 0.000 2.078 99 K HA 0.112 4.433 4.320 0.001 0.000 0.203 99 K C -0.450 175.986 176.600 -0.273 0.000 1.043 99 K CA 0.986 57.112 56.287 -0.267 0.000 0.960 99 K CB 0.261 32.280 32.500 -0.802 0.000 0.761 99 K HN 0.123 nan 8.250 nan 0.000 0.448 100 Y N 0.901 121.335 120.300 0.222 0.000 2.328 100 Y HA 0.309 4.858 4.550 -0.001 0.000 0.333 100 Y C -2.503 173.235 175.900 -0.270 0.000 0.958 100 Y CA -3.798 54.317 58.100 0.025 0.000 1.167 100 Y CB 0.929 39.400 38.460 0.018 0.000 1.151 100 Y HN -0.022 nan 8.280 nan 0.000 0.470 101 P HA 0.041 nan 4.420 nan 0.000 0.268 101 P C -0.751 176.393 177.300 -0.259 0.000 1.205 101 P CA -0.237 62.498 63.100 -0.609 0.000 0.771 101 P CB 0.810 32.431 31.700 -0.132 0.000 0.858 102 L N 4.790 125.899 121.223 -0.189 0.000 2.265 102 L HA 0.416 4.757 4.340 0.001 0.000 0.289 102 L C -0.042 176.909 176.870 0.134 0.000 1.033 102 L CA 0.064 54.905 54.840 0.000 0.000 0.814 102 L CB -0.724 41.336 42.059 0.003 0.000 1.203 102 L HN 0.361 nan 8.230 nan 0.000 0.423 103 N N 0.000 118.747 118.700 0.079 0.000 1.763 103 N HA 0.000 4.741 4.740 0.001 0.000 0.220 103 N CA 0.000 53.097 53.050 0.078 0.000 0.885 103 N CB 0.000 38.557 38.487 0.117 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667