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 2gya_1_S DATA FIRST_RESID 3 DATA SEQUENCE KIRRDDEVIV LTGKDKGKRG KVKNVLSSGK VIVEGINLVK KHQKPVPALN DATA SEQUENCE QPGGIVEKEA AIQVSNVAIF NAATGKADRV GFRFEDGKKV RFFKSNSET 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.638 176.600 0.064 0.000 0.988 3 K CA 0.000 56.305 56.287 0.030 0.000 0.838 3 K CB 0.000 32.511 32.500 0.018 0.000 1.064 4 I N 0.127 120.734 120.570 0.061 0.000 2.359 4 I HA 0.599 4.769 4.170 0.000 0.000 0.294 4 I C -0.431 175.729 176.117 0.071 0.000 0.987 4 I CA -0.408 60.939 61.300 0.078 0.000 1.225 4 I CB 1.030 39.066 38.000 0.061 0.000 1.366 4 I HN 0.332 nan 8.210 nan 0.000 0.466 5 R N 4.558 125.112 120.500 0.090 0.000 2.750 5 R HA 0.382 4.722 4.340 0.000 0.000 0.281 5 R C 0.689 177.028 176.300 0.065 0.000 0.972 5 R CA -0.775 55.371 56.100 0.076 0.000 0.912 5 R CB 2.157 32.514 30.300 0.094 0.000 1.187 5 R HN 0.752 nan 8.270 nan 0.000 0.464 6 R N 0.618 121.146 120.500 0.047 0.000 2.328 6 R HA -0.131 4.209 4.340 0.000 0.000 0.207 6 R C 0.255 176.576 176.300 0.035 0.000 1.056 6 R CA 1.538 57.659 56.100 0.035 0.000 1.016 6 R CB 0.130 30.446 30.300 0.027 0.000 0.872 6 R HN 0.503 nan 8.270 nan 0.000 0.471 7 D N 0.005 120.435 120.400 0.049 0.000 2.339 7 D HA -0.012 4.628 4.640 0.000 0.000 0.217 7 D C -0.680 175.649 176.300 0.048 0.000 1.050 7 D CA 0.205 54.234 54.000 0.048 0.000 0.856 7 D CB 0.282 41.119 40.800 0.062 0.000 0.922 7 D HN 0.117 nan 8.370 nan 0.000 0.518 8 D N 1.011 121.443 120.400 0.054 0.000 2.168 8 D HA 0.149 4.789 4.640 0.000 0.000 0.246 8 D C -0.183 176.099 176.300 -0.031 0.000 1.050 8 D CA -0.260 53.750 54.000 0.017 0.000 0.857 8 D CB 1.392 42.258 40.800 0.111 0.000 1.169 8 D HN 0.229 nan 8.370 nan 0.000 0.453 9 E N 0.693 120.833 120.200 -0.100 0.000 2.313 9 E HA 0.338 4.688 4.350 0.000 0.000 0.276 9 E C -0.333 176.230 176.600 -0.062 0.000 1.031 9 E CA -0.515 55.839 56.400 -0.076 0.000 0.857 9 E CB 1.611 31.255 29.700 -0.093 0.000 1.040 9 E HN 0.122 nan 8.360 nan 0.000 0.408 10 V N 3.385 123.283 119.914 -0.027 0.000 3.019 10 V HA 0.414 4.534 4.120 0.000 0.000 0.317 10 V C -0.314 175.774 176.094 -0.010 0.000 1.094 10 V CA -0.947 61.348 62.300 -0.009 0.000 1.000 10 V CB 1.847 33.674 31.823 0.007 0.000 1.060 10 V HN 0.535 nan 8.190 nan 0.000 0.443 11 I N 2.306 122.874 120.570 -0.002 0.000 2.476 11 I HA 0.324 4.494 4.170 0.000 0.000 0.281 11 I C 0.004 176.121 176.117 -0.001 0.000 1.040 11 I CA -0.484 60.814 61.300 -0.003 0.000 1.094 11 I CB 1.361 39.359 38.000 -0.003 0.000 1.219 11 I HN 0.270 nan 8.210 nan 0.000 0.450 12 V N 6.861 126.774 119.914 -0.002 0.000 3.178 12 V HA 0.084 4.204 4.120 0.000 0.000 0.306 12 V C 1.259 177.351 176.094 -0.003 0.000 1.107 12 V CA 0.378 62.677 62.300 -0.001 0.000 1.195 12 V CB 1.217 33.039 31.823 -0.002 0.000 0.993 12 V HN 0.660 nan 8.190 nan 0.000 0.493 13 L N 0.832 122.053 121.223 -0.003 0.000 3.406 13 L HA 0.076 4.416 4.340 0.000 0.000 0.309 13 L C 1.677 178.544 176.870 -0.005 0.000 1.159 13 L CA 0.828 55.665 54.840 -0.005 0.000 1.122 13 L CB 0.572 42.627 42.059 -0.007 0.000 1.633 13 L HN 0.910 nan 8.230 nan 0.000 0.607 14 T N -2.937 111.615 114.554 -0.004 0.000 3.182 14 T HA 0.236 4.586 4.350 0.000 0.000 0.244 14 T C 1.237 175.935 174.700 -0.003 0.000 0.981 14 T CA 0.632 62.730 62.100 -0.004 0.000 1.182 14 T CB -0.446 68.420 68.868 -0.003 0.000 1.043 14 T HN 0.071 nan 8.240 nan 0.000 0.424 15 G N 2.058 110.857 108.800 -0.002 0.000 2.794 15 G HA2 0.170 4.130 3.960 0.000 0.000 0.249 15 G HA3 0.170 4.130 3.960 0.000 0.000 0.249 15 G C 0.775 175.674 174.900 -0.003 0.000 1.236 15 G CA 0.101 45.200 45.100 -0.002 0.000 0.880 15 G HN 0.817 nan 8.290 nan 0.000 0.586 16 K N -1.030 119.368 120.400 -0.003 0.000 2.442 16 K HA -0.035 4.285 4.320 0.000 0.000 0.198 16 K C 0.244 176.842 176.600 -0.004 0.000 1.044 16 K CA 1.424 57.709 56.287 -0.003 0.000 0.948 16 K CB 0.249 32.747 32.500 -0.003 0.000 0.762 16 K HN 0.314 nan 8.250 nan 0.000 0.472 17 D N 1.948 122.346 120.400 -0.003 0.000 2.395 17 D HA -0.003 4.637 4.640 0.000 0.000 0.226 17 D C -0.443 175.854 176.300 -0.004 0.000 1.146 17 D CA 0.055 54.053 54.000 -0.004 0.000 0.830 17 D CB 0.315 41.112 40.800 -0.004 0.000 0.958 17 D HN 0.266 nan 8.370 nan 0.000 0.501 18 K N 0.504 120.902 120.400 -0.004 0.000 2.419 18 K HA 0.180 4.500 4.320 0.000 0.000 0.282 18 K C 1.049 177.647 176.600 -0.004 0.000 1.056 18 K CA 0.719 57.004 56.287 -0.004 0.000 1.035 18 K CB 0.214 32.712 32.500 -0.004 0.000 0.921 18 K HN 0.207 nan 8.250 nan 0.000 0.472 19 G N 3.630 112.428 108.800 -0.004 0.000 2.391 19 G HA2 -0.187 3.773 3.960 0.000 0.000 0.204 19 G HA3 -0.187 3.773 3.960 0.000 0.000 0.204 19 G C -0.441 174.456 174.900 -0.005 0.000 1.012 19 G CA -0.567 44.531 45.100 -0.004 0.000 0.651 19 G HN 0.524 nan 8.290 nan 0.000 0.494 20 K N 1.629 122.026 120.400 -0.005 0.000 2.485 20 K HA 0.378 4.698 4.320 0.000 0.000 0.277 20 K C 0.640 177.236 176.600 -0.007 0.000 0.990 20 K CA 0.351 56.634 56.287 -0.006 0.000 0.994 20 K CB 0.519 33.015 32.500 -0.006 0.000 0.906 20 K HN 0.558 nan 8.250 nan 0.000 0.488 21 R N 0.133 120.628 120.500 -0.008 0.000 2.711 21 R HA 0.718 5.058 4.340 0.000 0.000 0.284 21 R C 0.106 176.399 176.300 -0.012 0.000 0.968 21 R CA -0.857 55.237 56.100 -0.011 0.000 0.924 21 R CB 2.063 32.355 30.300 -0.012 0.000 1.162 21 R HN 0.795 nan 8.270 nan 0.000 0.465 22 G N 0.974 109.766 108.800 -0.014 0.000 2.466 22 G HA2 0.172 4.132 3.960 0.000 0.000 0.291 22 G HA3 0.172 4.132 3.960 0.000 0.000 0.291 22 G C -1.886 173.005 174.900 -0.015 0.000 1.460 22 G CA -0.836 44.256 45.100 -0.013 0.000 0.791 22 G HN 0.400 nan 8.290 nan 0.000 0.505 23 K N 0.531 120.924 120.400 -0.012 0.000 2.130 23 K HA 0.615 4.935 4.320 0.000 0.000 0.268 23 K C 0.279 176.878 176.600 -0.002 0.000 0.983 23 K CA -0.577 55.704 56.287 -0.010 0.000 0.893 23 K CB 1.485 33.980 32.500 -0.008 0.000 1.066 23 K HN 0.298 nan 8.250 nan 0.000 0.450 24 V N 4.062 123.979 119.914 0.004 0.000 2.872 24 V HA -0.040 4.080 4.120 0.000 0.000 0.307 24 V C 1.226 177.325 176.094 0.010 0.000 1.072 24 V CA 0.252 62.558 62.300 0.010 0.000 1.148 24 V CB 1.043 32.877 31.823 0.019 0.000 0.954 24 V HN 0.877 nan 8.190 nan 0.000 0.490 25 K N 2.466 122.871 120.400 0.009 0.000 2.354 25 K HA 0.213 4.533 4.320 0.000 0.000 0.194 25 K C 0.216 176.823 176.600 0.010 0.000 1.045 25 K CA 0.542 56.834 56.287 0.008 0.000 1.026 25 K CB 0.142 32.645 32.500 0.005 0.000 0.866 25 K HN 0.848 nan 8.250 nan 0.000 0.530 26 N N -1.598 117.109 118.700 0.012 0.000 4.801 26 N HA 0.060 4.800 4.740 0.000 0.000 0.197 26 N C -2.413 173.106 175.510 0.015 0.000 1.147 26 N CA -0.391 52.667 53.050 0.014 0.000 0.904 26 N CB 0.920 39.413 38.487 0.011 0.000 1.550 26 N HN -0.145 nan 8.380 nan 0.000 0.552 27 V N 3.545 123.469 119.914 0.016 0.000 2.495 27 V HA 0.666 4.786 4.120 0.000 0.000 0.298 27 V C -0.991 175.111 176.094 0.014 0.000 1.031 27 V CA -0.520 61.790 62.300 0.016 0.000 0.871 27 V CB 1.006 32.842 31.823 0.020 0.000 0.988 27 V HN 0.615 nan 8.190 nan 0.000 0.432 28 L N 4.886 126.117 121.223 0.012 0.000 2.375 28 L HA 0.506 4.846 4.340 0.000 0.000 0.268 28 L C 1.580 178.456 176.870 0.010 0.000 1.058 28 L CA 0.085 54.931 54.840 0.010 0.000 0.803 28 L CB 1.595 43.659 42.059 0.009 0.000 1.212 28 L HN 0.745 nan 8.230 nan 0.000 0.451 29 S N 0.249 115.954 115.700 0.008 0.000 2.474 29 S HA -0.119 4.351 4.470 0.000 0.000 0.235 29 S C 1.776 176.381 174.600 0.007 0.000 0.997 29 S CA 1.193 59.398 58.200 0.008 0.000 0.949 29 S CB 0.003 63.207 63.200 0.007 0.000 0.766 29 S HN 0.823 nan 8.310 nan 0.000 0.517 30 S N 0.715 116.419 115.700 0.007 0.000 2.453 30 S HA 0.220 4.690 4.470 0.000 0.000 0.231 30 S C 1.622 176.226 174.600 0.006 0.000 1.005 30 S CA 0.861 59.065 58.200 0.006 0.000 0.949 30 S CB -0.331 62.872 63.200 0.006 0.000 0.774 30 S HN 0.768 nan 8.310 nan 0.000 0.510 31 G N 0.518 109.323 108.800 0.008 0.000 2.168 31 G HA2 -0.164 3.796 3.960 0.000 0.000 0.197 31 G HA3 -0.164 3.796 3.960 0.000 0.000 0.197 31 G C -0.227 174.679 174.900 0.009 0.000 0.997 31 G CA -0.239 44.867 45.100 0.009 0.000 0.658 31 G HN 0.560 nan 8.290 nan 0.000 0.513 32 K N 0.503 120.909 120.400 0.009 0.000 2.156 32 K HA 0.666 4.986 4.320 0.000 0.000 0.271 32 K C 0.266 176.872 176.600 0.010 0.000 0.995 32 K CA -0.434 55.858 56.287 0.009 0.000 0.890 32 K CB 2.664 35.169 32.500 0.007 0.000 1.073 32 K HN 0.588 nan 8.250 nan 0.000 0.454 33 V N 0.366 120.287 119.914 0.011 0.000 2.680 33 V HA 0.535 4.655 4.120 0.000 0.000 0.309 33 V C -0.519 175.580 176.094 0.010 0.000 1.052 33 V CA -1.029 61.278 62.300 0.012 0.000 0.908 33 V CB 1.813 33.646 31.823 0.016 0.000 1.001 33 V HN 0.687 nan 8.190 nan 0.000 0.431 34 I N 4.842 125.418 120.570 0.009 0.000 2.355 34 I HA 0.546 4.716 4.170 0.000 0.000 0.288 34 I C -0.600 175.521 176.117 0.006 0.000 0.999 34 I CA -0.446 60.857 61.300 0.006 0.000 1.163 34 I CB 1.589 39.593 38.000 0.005 0.000 1.316 34 I HN 0.612 nan 8.210 nan 0.000 0.454 35 V N 7.727 127.643 119.914 0.003 0.000 2.439 35 V HA 0.242 4.362 4.120 0.000 0.000 0.282 35 V C 0.562 176.655 176.094 -0.001 0.000 1.039 35 V CA -0.806 61.495 62.300 0.001 0.000 0.913 35 V CB 1.417 33.240 31.823 0.000 0.000 0.983 35 V HN 0.722 nan 8.190 nan 0.000 0.460 36 E N 3.248 123.447 120.200 -0.002 0.000 2.383 36 E HA 0.329 4.679 4.350 0.000 0.000 0.257 36 E C 1.121 177.718 176.600 -0.006 0.000 1.079 36 E CA 1.020 57.418 56.400 -0.004 0.000 0.934 36 E CB -0.072 29.626 29.700 -0.004 0.000 0.978 36 E HN 0.990 nan 8.360 nan 0.000 0.462 37 G N 4.914 113.711 108.800 -0.006 0.000 2.699 37 G HA2 -0.189 3.771 3.960 0.000 0.000 0.198 37 G HA3 -0.189 3.771 3.960 0.000 0.000 0.198 37 G C 0.051 174.946 174.900 -0.008 0.000 1.033 37 G CA -0.152 44.944 45.100 -0.007 0.000 0.728 37 G HN 0.520 nan 8.290 nan 0.000 0.484 38 I N 3.471 124.037 120.570 -0.006 0.000 2.311 38 I HA 0.366 4.537 4.170 0.000 0.000 0.297 38 I C -0.165 175.948 176.117 -0.007 0.000 1.131 38 I CA -0.117 61.179 61.300 -0.006 0.000 1.289 38 I CB -0.797 37.201 38.000 -0.004 0.000 1.446 38 I HN 0.193 nan 8.210 nan 0.000 0.524 39 N N 5.243 123.937 118.700 -0.010 0.000 3.038 39 N HA 0.630 5.370 4.740 0.000 0.000 0.307 39 N C -0.995 174.506 175.510 -0.015 0.000 1.441 39 N CA -0.615 52.427 53.050 -0.013 0.000 0.772 39 N CB 2.572 41.050 38.487 -0.017 0.000 1.651 39 N HN 0.279 nan 8.380 nan 0.000 0.593 40 L N -0.198 121.013 121.223 -0.020 0.000 2.283 40 L HA 0.612 4.952 4.340 0.000 0.000 0.259 40 L C -1.367 175.482 176.870 -0.035 0.000 1.027 40 L CA -0.694 54.132 54.840 -0.022 0.000 0.828 40 L CB 2.030 44.078 42.059 -0.018 0.000 1.380 40 L HN 0.253 nan 8.230 nan 0.000 0.425 41 V N 3.066 122.958 119.914 -0.035 0.000 2.333 41 V HA 0.397 4.517 4.120 0.000 0.000 0.274 41 V C 0.290 176.348 176.094 -0.060 0.000 1.028 41 V CA -0.752 61.517 62.300 -0.051 0.000 0.851 41 V CB 0.733 32.533 31.823 -0.038 0.000 1.000 41 V HN 0.726 nan 8.190 nan 0.000 0.456 42 K N 3.178 123.515 120.400 -0.105 0.000 2.202 42 K HA 0.273 4.593 4.320 0.000 0.000 0.238 42 K C 1.040 177.593 176.600 -0.079 0.000 1.070 42 K CA -0.695 55.526 56.287 -0.110 0.000 0.859 42 K CB 0.439 32.801 32.500 -0.229 0.000 1.140 42 K HN 0.333 nan 8.250 nan 0.000 0.515 43 K N 1.263 121.670 120.400 0.012 0.000 2.002 43 K HA -0.119 4.201 4.320 0.000 0.000 0.209 43 K C 1.590 178.254 176.600 0.107 0.000 1.048 43 K CA 1.630 57.971 56.287 0.090 0.000 0.930 43 K CB -0.490 32.108 32.500 0.162 0.000 0.714 43 K HN 0.670 nan 8.250 nan 0.000 0.438 44 H N 1.391 120.461 119.070 0.000 0.000 2.708 44 H HA 0.212 4.768 4.556 0.000 0.000 0.309 44 H C -0.674 174.654 175.328 0.000 0.000 1.084 44 H CA -0.129 55.920 56.048 0.000 0.000 1.165 44 H CB -0.926 28.837 29.762 0.000 0.000 1.388 44 H HN 0.161 nan 8.280 nan 0.000 0.553 45 Q N 0.731 120.456 119.800 -0.124 0.000 2.454 45 Q HA -0.190 4.150 4.340 0.000 0.000 0.341 45 Q C -0.817 175.081 176.000 -0.171 0.000 1.437 45 Q CA 0.741 56.475 55.803 -0.115 0.000 0.935 45 Q CB -0.995 27.719 28.738 -0.041 0.000 1.164 45 Q HN 0.605 nan 8.270 nan 0.000 0.373 46 K N 1.113 121.345 120.400 -0.279 0.000 2.483 46 K HA 0.321 4.641 4.320 0.000 0.000 0.256 46 K C -2.504 174.014 176.600 -0.137 0.000 0.961 46 K CA -2.144 54.008 56.287 -0.225 0.000 0.873 46 K CB 1.491 33.783 32.500 -0.346 0.000 1.107 46 K HN -0.135 nan 8.250 nan 0.000 0.432 47 P HA -0.034 nan 4.420 nan 0.000 0.240 47 P C -1.031 176.242 177.300 -0.044 0.000 1.594 47 P CA 0.156 63.225 63.100 -0.053 0.000 1.184 47 P CB 0.062 31.740 31.700 -0.036 0.000 1.915 48 V N 4.953 124.837 119.914 -0.050 0.000 2.540 48 V HA 0.378 4.498 4.120 0.000 0.000 0.302 48 V C -2.010 174.070 176.094 -0.024 0.000 1.035 48 V CA -2.480 59.800 62.300 -0.033 0.000 0.873 48 V CB 2.210 34.013 31.823 -0.034 0.000 0.992 48 V HN 0.231 nan 8.190 nan 0.000 0.428 49 P HA 0.466 nan 4.420 nan 0.000 0.271 49 P C -0.557 176.739 177.300 -0.007 0.000 1.220 49 P CA 0.364 63.458 63.100 -0.010 0.000 0.768 49 P CB 1.452 33.149 31.700 -0.006 0.000 0.848 50 A N 2.669 125.485 122.820 -0.006 0.000 2.456 50 A HA 0.477 4.797 4.320 0.000 0.000 0.294 50 A C -1.011 176.571 177.584 -0.003 0.000 1.057 50 A CA -0.563 51.472 52.037 -0.003 0.000 0.623 50 A CB -0.105 18.893 19.000 -0.002 0.000 1.338 50 A HN 0.327 nan 8.150 nan 0.000 0.464 51 L N 0.553 121.776 121.223 -0.001 0.000 2.721 51 L HA 0.550 4.890 4.340 0.000 0.000 0.154 51 L C 0.507 177.376 176.870 -0.001 0.000 1.831 51 L CA -0.143 54.696 54.840 -0.001 0.000 2.816 51 L CB 0.092 42.151 42.059 0.001 0.000 3.008 51 L HN 0.874 nan 8.230 nan 0.000 0.696 52 N N 0.354 119.054 118.700 0.000 0.000 2.542 52 N HA 0.406 5.146 4.740 0.000 0.000 0.288 52 N C -1.525 173.987 175.510 0.002 0.000 1.115 52 N CA -0.610 52.440 53.050 0.000 0.000 0.924 52 N CB 2.307 40.794 38.487 -0.001 0.000 1.526 52 N HN 0.576 nan 8.380 nan 0.000 0.515 53 Q N 1.223 121.025 119.800 0.003 0.000 2.938 53 Q HA 0.128 4.468 4.340 0.000 0.000 0.230 53 Q C -2.989 173.015 176.000 0.006 0.000 1.008 53 Q CA -0.850 54.955 55.803 0.004 0.000 0.925 53 Q CB 1.060 29.801 28.738 0.004 0.000 2.116 53 Q HN 0.529 nan 8.270 nan 0.000 0.515 54 P HA 0.415 nan 4.420 nan 0.000 0.264 54 P C -0.417 176.888 177.300 0.009 0.000 1.193 54 P CA 0.401 63.506 63.100 0.009 0.000 0.763 54 P CB 0.819 32.523 31.700 0.008 0.000 0.810 55 G N 0.490 109.297 108.800 0.012 0.000 2.600 55 G HA2 0.582 4.542 3.960 0.000 0.000 0.293 55 G HA3 0.582 4.542 3.960 0.000 0.000 0.293 55 G C -0.618 174.291 174.900 0.014 0.000 1.408 55 G CA -0.191 44.915 45.100 0.011 0.000 0.782 55 G HN 0.674 nan 8.290 nan 0.000 0.482 56 G N -1.033 107.774 108.800 0.012 0.000 3.410 56 G HA2 0.515 4.475 3.960 0.000 0.000 0.189 56 G HA3 0.515 4.475 3.960 0.000 0.000 0.189 56 G C 0.327 175.236 174.900 0.015 0.000 1.404 56 G CA -0.488 44.620 45.100 0.013 0.000 0.898 56 G HN 1.003 nan 8.290 nan 0.000 0.650 57 I N 0.387 120.964 120.570 0.012 0.000 2.880 57 I HA 0.299 4.469 4.170 0.000 0.000 0.296 57 I C -0.515 175.610 176.117 0.013 0.000 1.220 57 I CA 0.328 61.636 61.300 0.013 0.000 1.435 57 I CB 0.443 38.449 38.000 0.009 0.000 1.339 57 I HN 0.099 nan 8.210 nan 0.000 0.583 58 V N 6.673 126.595 119.914 0.014 0.000 3.188 58 V HA 0.310 4.430 4.120 0.000 0.000 0.305 58 V C -0.909 175.192 176.094 0.011 0.000 1.232 58 V CA -0.856 61.451 62.300 0.012 0.000 1.043 58 V CB 2.334 34.165 31.823 0.013 0.000 1.068 58 V HN 0.660 nan 8.190 nan 0.000 0.439 59 E N 2.947 123.152 120.200 0.009 0.000 2.180 59 E HA 0.260 4.610 4.350 0.000 0.000 0.283 59 E C -0.161 176.443 176.600 0.007 0.000 1.061 59 E CA -0.106 56.299 56.400 0.008 0.000 0.861 59 E CB 0.947 30.651 29.700 0.006 0.000 1.056 59 E HN 0.461 nan 8.360 nan 0.000 0.407 60 K N 1.740 122.144 120.400 0.007 0.000 2.343 60 K HA 0.052 4.372 4.320 0.000 0.000 0.250 60 K C 0.233 176.836 176.600 0.004 0.000 1.087 60 K CA -0.229 56.062 56.287 0.006 0.000 0.853 60 K CB 0.222 32.725 32.500 0.006 0.000 1.133 60 K HN 0.566 nan 8.250 nan 0.000 0.509 61 E N -1.594 118.607 120.200 0.002 0.000 7.681 61 E HA -0.235 4.115 4.350 0.000 0.000 0.461 61 E C -0.382 176.219 176.600 0.001 0.000 0.454 61 E CA 0.307 56.708 56.400 0.002 0.000 0.808 61 E CB -0.276 29.426 29.700 0.004 0.000 0.972 61 E HN 0.670 nan 8.360 nan 0.000 0.263 62 A N 4.011 126.831 122.820 0.000 0.000 2.167 62 A HA 0.438 4.758 4.320 0.000 0.000 0.214 62 A C 1.044 178.628 177.584 0.001 0.000 1.151 62 A CA 1.592 53.629 52.037 -0.001 0.000 0.735 62 A CB -0.378 18.621 19.000 -0.002 0.000 0.802 62 A HN 2.073 nan 8.150 nan 0.000 0.467 63 A N -0.855 121.966 122.820 0.002 0.000 1.726 63 A HA -0.113 4.207 4.320 0.000 0.000 0.224 63 A C -0.184 177.402 177.584 0.003 0.000 1.317 63 A CA 0.868 52.907 52.037 0.004 0.000 0.685 63 A CB -2.226 16.776 19.000 0.003 0.000 1.175 63 A HN 0.638 nan 8.150 nan 0.000 0.230 64 I N 1.983 122.555 120.570 0.005 0.000 2.493 64 I HA 0.355 4.525 4.170 0.000 0.000 0.298 64 I C 0.676 176.797 176.117 0.006 0.000 0.998 64 I CA -0.638 60.665 61.300 0.005 0.000 1.137 64 I CB 1.920 39.923 38.000 0.005 0.000 1.310 64 I HN 0.736 nan 8.210 nan 0.000 0.445 65 Q N 3.254 123.057 119.800 0.005 0.000 2.256 65 Q HA 0.225 4.565 4.340 0.000 0.000 0.254 65 Q C 0.767 176.772 176.000 0.008 0.000 0.916 65 Q CA -0.518 55.289 55.803 0.006 0.000 0.932 65 Q CB 2.318 31.058 28.738 0.004 0.000 1.207 65 Q HN 0.518 nan 8.270 nan 0.000 0.426 66 V N 1.437 121.357 119.914 0.010 0.000 2.867 66 V HA -0.247 3.873 4.120 0.000 0.000 0.260 66 V C 1.985 178.085 176.094 0.010 0.000 1.099 66 V CA 2.123 64.432 62.300 0.014 0.000 1.122 66 V CB -0.706 31.127 31.823 0.016 0.000 0.708 66 V HN 0.899 nan 8.190 nan 0.000 0.490 67 S N 1.618 117.321 115.700 0.006 0.000 2.481 67 S HA -0.104 4.366 4.470 0.000 0.000 0.231 67 S C 1.355 175.955 174.600 -0.000 0.000 0.996 67 S CA 1.004 59.206 58.200 0.002 0.000 0.942 67 S CB -0.420 62.780 63.200 0.000 0.000 0.768 67 S HN 0.840 nan 8.310 nan 0.000 0.520 68 N N 1.265 119.965 118.700 0.001 0.000 2.291 68 N HA 0.143 4.883 4.740 0.000 0.000 0.244 68 N C 0.197 175.707 175.510 0.001 0.000 1.216 68 N CA 0.024 53.074 53.050 -0.000 0.000 0.879 68 N CB 0.428 38.915 38.487 -0.001 0.000 1.167 68 N HN 0.467 nan 8.380 nan 0.000 0.515 69 V N -2.672 117.245 119.914 0.005 0.000 3.302 69 V HA 0.962 5.082 4.120 0.000 0.000 0.316 69 V C 0.028 176.128 176.094 0.010 0.000 1.111 69 V CA -1.014 61.291 62.300 0.009 0.000 1.029 69 V CB 1.220 33.053 31.823 0.016 0.000 1.170 69 V HN 0.184 nan 8.190 nan 0.000 0.452 70 A N 1.276 124.105 122.820 0.015 0.000 3.007 70 A HA 0.702 5.022 4.320 0.000 0.000 0.314 70 A C -0.330 177.277 177.584 0.039 0.000 1.153 70 A CA -0.501 51.546 52.037 0.017 0.000 0.780 70 A CB -0.150 18.852 19.000 0.002 0.000 1.258 70 A HN 0.750 nan 8.150 nan 0.000 0.460 71 I N 0.130 120.748 120.570 0.079 0.000 4.194 71 I HA 0.362 4.532 4.170 0.000 0.000 0.189 71 I C 0.865 177.123 176.117 0.236 0.000 1.582 71 I CA -0.653 60.736 61.300 0.148 0.000 0.876 71 I CB 0.009 38.144 38.000 0.225 0.000 1.850 71 I HN 0.562 nan 8.210 nan 0.000 0.859 72 F N 2.060 122.178 119.950 0.279 0.000 2.518 72 F HA 0.173 4.700 4.527 0.000 0.000 0.359 72 F C -0.245 175.625 175.800 0.117 0.000 1.118 72 F CA -0.184 57.976 58.000 0.267 0.000 1.287 72 F CB -0.052 39.167 39.000 0.365 0.000 1.132 72 F HN 0.257 nan 8.300 nan 0.000 0.587 73 N N 3.726 122.002 118.700 -0.706 0.000 2.946 73 N HA 0.282 5.022 4.740 0.000 0.000 0.213 73 N C -1.338 173.785 175.510 -0.645 0.000 1.440 73 N CA -0.214 52.517 53.050 -0.532 0.000 0.745 73 N CB 1.057 39.415 38.487 -0.214 0.000 1.471 73 N HN 0.739 nan 8.380 nan 0.000 0.569 74 A N 1.447 123.717 122.820 -0.918 0.000 2.524 74 A HA 0.518 4.838 4.320 0.000 0.000 0.271 74 A C 0.481 177.919 177.584 -0.243 0.000 1.097 74 A CA 1.008 52.739 52.037 -0.510 0.000 0.791 74 A CB -0.608 18.220 19.000 -0.287 0.000 1.028 74 A HN 0.714 nan 8.150 nan 0.000 0.518 75 A N 2.034 124.748 122.820 -0.177 0.000 2.481 75 A HA 0.581 4.901 4.320 0.000 0.000 0.295 75 A C 0.077 177.615 177.584 -0.077 0.000 0.986 75 A CA -0.078 51.896 52.037 -0.105 0.000 0.617 75 A CB -0.385 18.554 19.000 -0.101 0.000 1.364 75 A HN 1.813 nan 8.150 nan 0.000 0.452 76 T N 0.163 114.686 114.554 -0.051 0.000 3.859 76 T HA 0.510 4.860 4.350 0.000 0.000 0.251 76 T C 0.566 175.245 174.700 -0.036 0.000 1.079 76 T CA 0.600 62.678 62.100 -0.036 0.000 1.151 76 T CB -0.639 68.213 68.868 -0.025 0.000 1.173 76 T HN 1.794 nan 8.240 nan 0.000 0.885 77 G N 1.041 109.817 108.800 -0.041 0.000 2.788 77 G HA2 0.491 4.451 3.960 0.000 0.000 0.293 77 G HA3 0.491 4.451 3.960 0.000 0.000 0.293 77 G C 0.215 175.100 174.900 -0.024 0.000 1.305 77 G CA -1.059 44.019 45.100 -0.036 0.000 1.005 77 G HN 0.404 nan 8.290 nan 0.000 0.496 78 K N -0.726 119.662 120.400 -0.019 0.000 2.379 78 K HA 0.400 4.720 4.320 0.000 0.000 0.194 78 K C 1.255 177.850 176.600 -0.009 0.000 1.031 78 K CA 0.303 56.583 56.287 -0.012 0.000 1.037 78 K CB 0.028 32.523 32.500 -0.009 0.000 0.824 78 K HN 0.553 nan 8.250 nan 0.000 0.516 79 A N 1.302 124.114 122.820 -0.013 0.000 2.429 79 A HA 0.074 4.394 4.320 0.000 0.000 0.242 79 A C -0.209 177.377 177.584 0.004 0.000 1.088 79 A CA 0.042 52.075 52.037 -0.006 0.000 0.784 79 A CB 0.231 19.224 19.000 -0.012 0.000 1.038 79 A HN 0.316 nan 8.150 nan 0.000 0.501 80 D N -0.718 119.692 120.400 0.016 0.000 3.604 80 D HA 0.218 4.858 4.640 0.000 0.000 0.181 80 D C 0.191 176.524 176.300 0.055 0.000 1.161 80 D CA -0.492 53.526 54.000 0.030 0.000 1.302 80 D CB 0.069 40.883 40.800 0.022 0.000 1.058 80 D HN 0.570 nan 8.370 nan 0.000 0.348 81 R N 0.592 121.121 120.500 0.047 0.000 2.641 81 R HA 0.423 4.764 4.340 0.000 0.000 0.269 81 R C -1.027 175.278 176.300 0.009 0.000 1.074 81 R CA -0.058 56.074 56.100 0.053 0.000 1.133 81 R CB 0.552 30.875 30.300 0.039 0.000 1.029 81 R HN 0.079 nan 8.270 nan 0.000 0.488 82 V N 1.761 121.651 119.914 -0.040 0.000 2.888 82 V HA 0.442 4.562 4.120 0.000 0.000 0.309 82 V C 0.158 175.938 176.094 -0.525 0.000 1.114 82 V CA -0.814 61.342 62.300 -0.240 0.000 0.940 82 V CB 2.058 33.745 31.823 -0.228 0.000 1.021 82 V HN 1.000 nan 8.190 nan 0.000 0.426 83 G N 1.445 109.937 108.800 -0.515 0.000 2.448 83 G HA2 0.714 4.674 3.960 0.000 0.000 0.285 83 G HA3 0.714 4.674 3.960 0.000 0.000 0.285 83 G C -1.336 173.127 174.900 -0.728 0.000 1.176 83 G CA 0.011 44.849 45.100 -0.437 0.000 0.852 83 G HN 0.344 nan 8.290 nan 0.000 0.530 84 F N -1.390 118.637 119.950 0.127 0.000 2.894 84 F HA 0.581 5.108 4.527 0.000 0.000 0.332 84 F C 0.608 176.441 175.800 0.054 0.000 1.192 84 F CA -1.094 56.977 58.000 0.118 0.000 0.980 84 F CB 0.999 40.130 39.000 0.219 0.000 1.448 84 F HN 0.522 nan 8.300 nan 0.000 0.514 85 R N -0.218 120.349 120.500 0.112 0.000 2.861 85 R HA 0.137 4.477 4.340 0.000 0.000 0.268 85 R C -0.332 176.038 176.300 0.118 0.000 1.027 85 R CA 0.582 56.739 56.100 0.095 0.000 1.163 85 R CB 0.136 30.476 30.300 0.066 0.000 1.060 85 R HN 0.703 nan 8.270 nan 0.000 0.483 86 F N -0.429 119.490 119.950 -0.052 0.000 2.637 86 F HA 0.198 4.725 4.527 0.000 0.000 0.342 86 F C 1.190 176.960 175.800 -0.048 0.000 0.822 86 F CA -0.178 57.775 58.000 -0.080 0.000 1.046 86 F CB 0.241 39.178 39.000 -0.105 0.000 0.921 86 F HN 0.550 nan 8.300 nan 0.000 0.649 87 E N 1.069 121.414 120.200 0.243 0.000 2.448 87 E HA -0.241 4.109 4.350 0.000 0.000 0.203 87 E C 1.080 177.687 176.600 0.012 0.000 1.046 87 E CA 1.448 57.938 56.400 0.149 0.000 0.871 87 E CB -0.378 29.389 29.700 0.112 0.000 0.790 87 E HN 0.611 nan 8.360 nan 0.000 0.545 88 D N -0.868 119.505 120.400 -0.046 0.000 2.103 88 D HA -0.090 4.550 4.640 0.000 0.000 0.199 88 D C 1.553 177.787 176.300 -0.109 0.000 0.978 88 D CA 2.169 56.135 54.000 -0.057 0.000 0.829 88 D CB 0.132 40.910 40.800 -0.037 0.000 0.981 88 D HN 0.192 nan 8.370 nan 0.000 0.464 89 G N 0.027 108.688 108.800 -0.233 0.000 3.757 89 G HA2 -0.357 3.603 3.960 0.000 0.000 0.215 89 G HA3 -0.357 3.603 3.960 0.000 0.000 0.215 89 G C 1.423 176.199 174.900 -0.207 0.000 1.411 89 G CA 0.518 45.463 45.100 -0.259 0.000 0.896 89 G HN 0.255 nan 8.290 nan 0.000 0.581 90 K N 1.143 121.471 120.400 -0.119 0.000 2.147 90 K HA -0.010 4.310 4.320 0.000 0.000 0.205 90 K C 2.219 178.797 176.600 -0.037 0.000 1.049 90 K CA 1.503 57.729 56.287 -0.102 0.000 0.936 90 K CB -0.251 32.248 32.500 -0.002 0.000 0.722 90 K HN 0.595 nan 8.250 nan 0.000 0.446 91 K N 1.255 121.680 120.400 0.041 0.000 2.288 91 K HA -0.044 4.276 4.320 0.000 0.000 0.201 91 K C 1.800 178.424 176.600 0.041 0.000 1.048 91 K CA 0.406 56.782 56.287 0.149 0.000 0.956 91 K CB 0.256 32.786 32.500 0.050 0.000 0.746 91 K HN -0.150 nan 8.250 nan 0.000 0.461 92 V N 1.042 120.866 119.914 -0.151 0.000 2.453 92 V HA -0.175 3.945 4.120 0.000 0.000 0.247 92 V C 2.439 178.489 176.094 -0.072 0.000 1.048 92 V CA 1.766 63.939 62.300 -0.212 0.000 1.049 92 V CB -0.534 30.999 31.823 -0.483 0.000 0.672 92 V HN 0.383 nan 8.190 nan 0.000 0.457 93 R N -0.387 120.013 120.500 -0.166 0.000 2.081 93 R HA -0.155 4.185 4.340 0.000 0.000 0.235 93 R C 2.261 178.453 176.300 -0.181 0.000 1.131 93 R CA 1.855 57.822 56.100 -0.222 0.000 0.960 93 R CB -0.316 29.746 30.300 -0.398 0.000 0.856 93 R HN 0.406 nan 8.270 nan 0.000 0.436 94 F N -0.103 119.825 119.950 -0.037 0.000 2.134 94 F HA -0.130 4.397 4.527 0.000 0.000 0.299 94 F C 2.067 177.817 175.800 -0.083 0.000 1.097 94 F CA 1.115 59.081 58.000 -0.057 0.000 1.264 94 F CB -0.774 38.186 39.000 -0.066 0.000 1.001 94 F HN 0.050 nan 8.300 nan 0.000 0.479 95 F N 1.149 121.082 119.950 -0.029 0.000 2.216 95 F HA -0.159 4.368 4.527 0.000 0.000 0.300 95 F C 2.234 177.957 175.800 -0.129 0.000 1.085 95 F CA 1.364 59.266 58.000 -0.164 0.000 1.326 95 F CB -0.277 38.634 39.000 -0.148 0.000 1.027 95 F HN -0.212 nan 8.300 nan 0.000 0.497 96 K N 1.069 121.553 120.400 0.140 0.000 2.288 96 K HA -0.004 4.316 4.320 0.000 0.000 0.201 96 K C 0.497 177.071 176.600 -0.044 0.000 1.048 96 K CA 0.700 57.027 56.287 0.068 0.000 0.956 96 K CB -0.460 32.083 32.500 0.071 0.000 0.746 96 K HN 0.307 nan 8.250 nan 0.000 0.461 97 S N 0.551 116.219 115.700 -0.053 0.000 2.489 97 S HA 0.193 4.663 4.470 0.000 0.000 0.277 97 S C 0.410 174.974 174.600 -0.060 0.000 1.230 97 S CA -0.801 57.379 58.200 -0.032 0.000 1.053 97 S CB 1.005 64.216 63.200 0.019 0.000 0.955 97 S HN 0.165 nan 8.310 nan 0.000 0.488 98 N N 2.353 121.042 118.700 -0.019 0.000 2.635 98 N HA -0.093 4.647 4.740 0.000 0.000 0.191 98 N C 1.425 177.011 175.510 0.127 0.000 1.155 98 N CA 1.163 54.233 53.050 0.034 0.000 0.927 98 N CB -0.167 38.349 38.487 0.049 0.000 0.976 98 N HN 0.856 nan 8.380 nan 0.000 0.448 99 S N -1.289 114.466 115.700 0.092 0.000 2.566 99 S HA 0.171 4.641 4.470 0.000 0.000 0.234 99 S C 0.841 175.528 174.600 0.146 0.000 1.075 99 S CA -0.158 58.118 58.200 0.127 0.000 0.926 99 S CB 0.901 64.151 63.200 0.083 0.000 0.811 99 S HN -0.016 nan 8.310 nan 0.000 0.518 100 E N 0.775 121.033 120.200 0.096 0.000 2.284 100 E HA 0.726 5.076 4.350 0.000 0.000 0.255 100 E C -0.745 175.808 176.600 -0.078 0.000 1.052 100 E CA -0.213 56.226 56.400 0.065 0.000 0.904 100 E CB 1.821 31.653 29.700 0.219 0.000 1.217 100 E HN 0.342 nan 8.360 nan 0.000 0.438 101 T N 0.000 114.475 114.554 -0.131 0.000 3.816 101 T HA 0.000 4.350 4.350 0.000 0.000 0.228 101 T CA 0.000 61.934 62.100 -0.276 0.000 1.349 101 T CB 0.000 68.499 68.868 -0.615 0.000 0.612 101 T HN 0.000 nan 8.240 nan 0.000 0.658