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 2oxg_1_F DATA FIRST_RESID 1 DATA SEQUENCE STVDELTAAF TGGAATGEGG LTLTAPEIAE NGNTVPIEVK APGAVAIMLL DATA SEQUENCE AAGNPEPAVA TFNFGPAAAD QRAATRIRLA QTQDVIALAK MADGSVVKAQ DATA SEQUENCE TTVKVTIGGX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH DATA SEQUENCE GS 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.021 0.000 1.055 1 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 1 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 2 T N -1.702 112.844 114.554 -0.013 0.000 2.926 2 T HA 0.686 5.036 4.350 -0.000 0.000 0.289 2 T C 1.154 175.851 174.700 -0.005 0.000 1.054 2 T CA -0.319 61.776 62.100 -0.009 0.000 1.015 2 T CB 1.040 69.904 68.868 -0.006 0.000 1.167 2 T HN 0.818 nan 8.240 nan 0.000 0.526 3 V N 1.117 121.028 119.914 -0.004 0.000 2.332 3 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 3 V C 2.393 178.491 176.094 0.007 0.000 1.055 3 V CA 2.249 64.547 62.300 -0.002 0.000 1.038 3 V CB -0.827 30.995 31.823 -0.002 0.000 0.651 3 V HN 0.885 nan 8.190 nan 0.000 0.450 4 D N -0.320 120.086 120.400 0.009 0.000 2.144 4 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 4 D C 2.252 178.564 176.300 0.021 0.000 0.984 4 D CA 1.301 55.311 54.000 0.016 0.000 0.834 4 D CB -0.133 40.674 40.800 0.012 0.000 0.955 4 D HN 0.583 nan 8.370 nan 0.000 0.465 5 E N -0.051 120.158 120.200 0.014 0.000 2.072 5 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 5 E C 2.317 178.934 176.600 0.028 0.000 0.985 5 E CA 0.357 56.767 56.400 0.017 0.000 0.801 5 E CB -0.029 29.674 29.700 0.006 0.000 0.750 5 E HN 0.217 nan 8.360 nan 0.000 0.452 6 L N 0.662 121.898 121.223 0.021 0.000 2.093 6 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 6 L C 2.502 179.410 176.870 0.064 0.000 1.085 6 L CA 1.148 56.005 54.840 0.028 0.000 0.755 6 L CB -0.456 41.599 42.059 -0.005 0.000 0.904 6 L HN 0.177 nan 8.230 nan 0.000 0.435 7 T N -0.144 114.443 114.554 0.056 0.000 2.684 7 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 7 T C 1.993 176.771 174.700 0.130 0.000 1.036 7 T CA 1.478 63.638 62.100 0.099 0.000 1.148 7 T CB -0.293 68.615 68.868 0.066 0.000 0.863 7 T HN 0.457 nan 8.240 nan 0.000 0.436 8 A N 1.359 124.228 122.820 0.081 0.000 1.933 8 A HA 0.156 4.476 4.320 -0.000 0.000 0.218 8 A C 2.640 180.269 177.584 0.075 0.000 1.175 8 A CA 1.853 53.930 52.037 0.066 0.000 0.628 8 A CB -1.093 17.931 19.000 0.041 0.000 0.814 8 A HN 0.512 nan 8.150 nan 0.000 0.444 9 A N -1.129 121.743 122.820 0.086 0.000 1.883 9 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 9 A C 2.051 179.716 177.584 0.136 0.000 1.186 9 A CA 1.703 53.794 52.037 0.090 0.000 0.624 9 A CB -0.750 18.301 19.000 0.086 0.000 0.822 9 A HN 0.630 nan 8.150 nan 0.000 0.444 10 F N 1.688 121.643 119.950 0.009 0.000 2.171 10 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 10 F C 2.586 178.396 175.800 0.016 0.000 1.090 10 F CA 2.219 60.227 58.000 0.014 0.000 1.293 10 F CB -0.349 38.662 39.000 0.019 0.000 1.013 10 F HN 0.329 nan 8.300 nan 0.000 0.486 11 T N -3.003 111.595 114.554 0.074 0.000 3.081 11 T HA 0.276 4.626 4.350 -0.000 0.000 0.250 11 T C 1.650 176.327 174.700 -0.038 0.000 1.100 11 T CA 0.466 62.551 62.100 -0.025 0.000 1.038 11 T CB -0.441 68.459 68.868 0.053 0.000 0.962 11 T HN 0.581 nan 8.240 nan 0.000 0.516 12 G N 1.043 109.832 108.800 -0.018 0.000 2.203 12 G HA2 0.055 4.015 3.960 -0.000 0.000 0.263 12 G HA3 0.055 4.015 3.960 -0.000 0.000 0.263 12 G C 1.123 176.023 174.900 0.000 0.000 1.012 12 G CA 0.455 45.548 45.100 -0.013 0.000 0.749 12 G HN 1.786 nan 8.290 nan 0.000 0.512 13 G N -2.017 106.792 108.800 0.014 0.000 2.179 13 G HA2 0.169 4.129 3.960 -0.000 0.000 0.260 13 G HA3 0.169 4.129 3.960 -0.000 0.000 0.260 13 G C 0.838 175.745 174.900 0.013 0.000 0.977 13 G CA 1.205 46.315 45.100 0.016 0.000 0.641 13 G HN 2.306 nan 8.290 nan 0.000 0.533 14 A N 0.100 122.925 122.820 0.008 0.000 2.351 14 A HA 0.882 5.202 4.320 -0.000 0.000 0.257 14 A C 1.013 178.607 177.584 0.016 0.000 1.087 14 A CA 0.860 52.900 52.037 0.006 0.000 0.798 14 A CB 0.540 19.537 19.000 -0.005 0.000 1.033 14 A HN 2.083 nan 8.150 nan 0.000 0.488 15 A N 1.094 123.923 122.820 0.014 0.000 2.445 15 A HA 0.514 4.834 4.320 -0.000 0.000 0.242 15 A C 0.891 178.491 177.584 0.026 0.000 1.075 15 A CA 0.519 52.568 52.037 0.020 0.000 0.777 15 A CB -0.455 18.554 19.000 0.015 0.000 1.013 15 A HN 1.534 nan 8.150 nan 0.000 0.493 16 T N 0.408 114.983 114.554 0.035 0.000 2.909 16 T HA 0.622 4.972 4.350 -0.000 0.000 0.286 16 T C 0.563 175.283 174.700 0.033 0.000 1.002 16 T CA -0.075 62.051 62.100 0.044 0.000 1.074 16 T CB 1.508 70.412 68.868 0.061 0.000 0.984 16 T HN 1.062 nan 8.240 nan 0.000 0.495 17 G N 0.995 109.816 108.800 0.034 0.000 2.568 17 G HA2 0.658 4.618 3.960 -0.000 0.000 0.293 17 G HA3 0.658 4.618 3.960 -0.000 0.000 0.293 17 G C -0.680 174.237 174.900 0.029 0.000 1.347 17 G CA -1.048 44.067 45.100 0.026 0.000 1.039 17 G HN 1.040 nan 8.290 nan 0.000 0.523 18 E N -2.229 117.984 120.200 0.022 0.000 2.416 18 E HA 0.606 4.956 4.350 -0.000 0.000 0.273 18 E C -0.064 176.546 176.600 0.017 0.000 0.935 18 E CA -0.627 55.786 56.400 0.021 0.000 0.784 18 E CB 1.697 31.407 29.700 0.017 0.000 1.301 18 E HN 1.753 nan 8.360 nan 0.000 0.454 19 G N -0.604 108.205 108.800 0.015 0.000 2.781 19 G HA2 0.216 4.176 3.960 -0.000 0.000 0.683 19 G HA3 0.216 4.176 3.960 -0.000 0.000 0.683 19 G C 0.721 175.627 174.900 0.011 0.000 1.390 19 G CA 0.146 45.252 45.100 0.010 0.000 0.850 19 G HN 1.806 nan 8.290 nan 0.000 0.557 20 G N -2.045 106.758 108.800 0.004 0.000 2.148 20 G HA2 0.176 4.136 3.960 -0.000 0.000 0.254 20 G HA3 0.176 4.136 3.960 -0.000 0.000 0.254 20 G C 0.231 175.131 174.900 0.001 0.000 0.981 20 G CA 1.302 46.402 45.100 0.000 0.000 0.670 20 G HN 2.297 nan 8.290 nan 0.000 0.528 21 L N 0.958 122.183 121.223 0.004 0.000 2.528 21 L HA 0.710 5.050 4.340 -0.000 0.000 0.267 21 L C -0.216 176.654 176.870 0.000 0.000 0.961 21 L CA -0.372 54.472 54.840 0.006 0.000 0.866 21 L CB 1.821 43.896 42.059 0.026 0.000 1.248 21 L HN 0.063 nan 8.230 nan 0.000 0.404 22 T N 5.754 120.302 114.554 -0.011 0.000 2.767 22 T HA 0.614 4.964 4.350 -0.000 0.000 0.288 22 T C -0.838 173.855 174.700 -0.011 0.000 0.963 22 T CA -0.130 61.962 62.100 -0.012 0.000 1.019 22 T CB 1.081 69.937 68.868 -0.021 0.000 0.923 22 T HN 0.496 nan 8.240 nan 0.000 0.468 23 L N 3.993 125.213 121.223 -0.005 0.000 2.343 23 L HA 0.577 4.917 4.340 -0.000 0.000 0.278 23 L C -0.503 176.364 176.870 -0.005 0.000 0.996 23 L CA -0.059 54.779 54.840 -0.003 0.000 0.831 23 L CB 1.464 43.526 42.059 0.005 0.000 1.232 23 L HN 0.562 nan 8.230 nan 0.000 0.413 24 T N 4.795 119.345 114.554 -0.008 0.000 2.770 24 T HA 0.903 5.253 4.350 -0.000 0.000 0.283 24 T C -0.395 174.304 174.700 -0.002 0.000 0.988 24 T CA -0.244 61.852 62.100 -0.007 0.000 0.957 24 T CB 1.298 70.159 68.868 -0.012 0.000 0.930 24 T HN 0.843 nan 8.240 nan 0.000 0.443 25 A N 4.518 127.338 122.820 0.001 0.000 2.556 25 A HA 0.926 5.246 4.320 -0.000 0.000 0.294 25 A C -2.867 174.719 177.584 0.003 0.000 1.091 25 A CA -1.836 50.204 52.037 0.004 0.000 0.704 25 A CB 0.849 19.854 19.000 0.007 0.000 1.300 25 A HN 0.550 nan 8.150 nan 0.000 0.406 26 P HA 0.295 nan 4.420 nan 0.000 0.271 26 P C 0.070 177.372 177.300 0.003 0.000 1.218 26 P CA 0.060 63.162 63.100 0.003 0.000 0.780 26 P CB 0.733 32.435 31.700 0.004 0.000 0.901 27 E N 0.890 121.091 120.200 0.002 0.000 2.077 27 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 27 E C 0.459 177.061 176.600 0.002 0.000 0.989 27 E CA 1.294 57.696 56.400 0.002 0.000 0.800 27 E CB -0.171 29.530 29.700 0.001 0.000 0.746 27 E HN 0.457 nan 8.360 nan 0.000 0.452 28 I N 0.198 120.769 120.570 0.002 0.000 2.447 28 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 28 I C -1.003 175.115 176.117 0.003 0.000 1.023 28 I CA -1.053 60.248 61.300 0.003 0.000 1.083 28 I CB 2.000 40.001 38.000 0.002 0.000 1.245 28 I HN -0.110 nan 8.210 nan 0.000 0.434 29 A N 5.660 128.482 122.820 0.004 0.000 2.260 29 A HA 0.389 4.709 4.320 -0.000 0.000 0.312 29 A C 0.889 178.476 177.584 0.004 0.000 1.321 29 A CA -0.454 51.586 52.037 0.004 0.000 0.928 29 A CB 0.373 19.377 19.000 0.005 0.000 1.158 29 A HN 0.750 nan 8.150 nan 0.000 0.542 30 E N 1.381 121.583 120.200 0.003 0.000 2.106 30 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 30 E C 0.119 176.721 176.600 0.003 0.000 0.984 30 E CA 0.924 57.325 56.400 0.003 0.000 0.806 30 E CB 0.087 29.788 29.700 0.003 0.000 0.750 30 E HN 0.665 nan 8.360 nan 0.000 0.458 31 N N 0.146 118.848 118.700 0.004 0.000 2.564 31 N HA 0.135 4.875 4.740 -0.000 0.000 0.248 31 N C 0.558 176.071 175.510 0.005 0.000 0.986 31 N CA -0.071 52.981 53.050 0.004 0.000 0.921 31 N CB 1.278 39.767 38.487 0.004 0.000 1.136 31 N HN -0.042 nan 8.380 nan 0.000 0.509 32 G N 2.365 111.168 108.800 0.004 0.000 2.559 32 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 32 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 32 G C 1.085 175.988 174.900 0.005 0.000 1.126 32 G CA 0.159 45.262 45.100 0.004 0.000 0.778 32 G HN 0.581 nan 8.290 nan 0.000 0.543 33 N N -0.154 118.548 118.700 0.004 0.000 2.459 33 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 33 N C 0.377 175.891 175.510 0.006 0.000 1.046 33 N CA 0.897 53.950 53.050 0.004 0.000 0.904 33 N CB 0.318 38.807 38.487 0.003 0.000 0.964 33 N HN 0.226 nan 8.380 nan 0.000 0.444 34 T N 0.942 115.501 114.554 0.007 0.000 3.201 34 T HA 0.279 4.629 4.350 -0.000 0.000 0.338 34 T C -1.343 173.363 174.700 0.011 0.000 1.095 34 T CA -0.385 61.721 62.100 0.010 0.000 1.426 34 T CB -0.159 68.715 68.868 0.009 0.000 0.956 34 T HN -0.308 nan 8.240 nan 0.000 0.551 35 V N 7.384 127.306 119.914 0.014 0.000 2.370 35 V HA 0.533 4.653 4.120 -0.000 0.000 0.283 35 V C -2.063 174.042 176.094 0.019 0.000 1.023 35 V CA -2.051 60.257 62.300 0.014 0.000 0.857 35 V CB 1.446 33.277 31.823 0.013 0.000 0.985 35 V HN 0.601 nan 8.190 nan 0.000 0.443 36 P HA 0.314 nan 4.420 nan 0.000 0.276 36 P C -1.026 176.285 177.300 0.018 0.000 1.243 36 P CA 0.025 63.136 63.100 0.019 0.000 0.768 36 P CB 1.034 32.742 31.700 0.012 0.000 0.856 37 I N 2.403 122.988 120.570 0.025 0.000 2.533 37 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 37 I C 0.272 176.390 176.117 0.001 0.000 1.056 37 I CA -0.703 60.609 61.300 0.021 0.000 1.057 37 I CB 2.075 40.102 38.000 0.045 0.000 1.240 37 I HN 0.401 nan 8.210 nan 0.000 0.423 38 E N 5.462 125.651 120.200 -0.018 0.000 2.222 38 E HA 0.674 5.024 4.350 -0.000 0.000 0.267 38 E C -1.454 175.112 176.600 -0.057 0.000 0.884 38 E CA -0.635 55.734 56.400 -0.051 0.000 0.764 38 E CB 2.674 32.349 29.700 -0.041 0.000 1.169 38 E HN 0.459 nan 8.360 nan 0.000 0.413 39 V N 1.331 121.185 119.914 -0.100 0.000 2.604 39 V HA 0.714 4.834 4.120 -0.000 0.000 0.305 39 V C -0.964 175.083 176.094 -0.079 0.000 1.043 39 V CA -0.900 61.356 62.300 -0.072 0.000 0.888 39 V CB 1.387 33.177 31.823 -0.056 0.000 0.995 39 V HN 0.735 nan 8.190 nan 0.000 0.429 40 K N 2.820 123.184 120.400 -0.061 0.000 2.468 40 K HA 0.925 5.245 4.320 -0.000 0.000 0.252 40 K C -1.006 175.551 176.600 -0.071 0.000 0.932 40 K CA -0.507 55.727 56.287 -0.089 0.000 0.794 40 K CB 2.539 34.984 32.500 -0.091 0.000 1.241 40 K HN 1.401 nan 8.250 nan 0.000 0.428 41 A N 3.592 126.347 122.820 -0.108 0.000 2.876 41 A HA 0.385 4.705 4.320 -0.000 0.000 0.309 41 A C -2.804 174.714 177.584 -0.110 0.000 1.168 41 A CA -1.358 50.638 52.037 -0.068 0.000 0.762 41 A CB 0.655 19.654 19.000 -0.002 0.000 1.262 41 A HN 0.546 nan 8.150 nan 0.000 0.435 42 P HA 0.262 nan 4.420 nan 0.000 0.262 42 P C 1.273 178.525 177.300 -0.080 0.000 1.182 42 P CA 2.360 65.396 63.100 -0.107 0.000 0.761 42 P CB 0.755 32.411 31.700 -0.074 0.000 0.795 43 G N 2.100 110.844 108.800 -0.093 0.000 2.199 43 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 43 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 43 G C 0.471 175.358 174.900 -0.022 0.000 0.982 43 G CA -0.008 45.062 45.100 -0.050 0.000 0.632 43 G HN 0.854 nan 8.290 nan 0.000 0.529 44 A N 0.185 122.987 122.820 -0.031 0.000 2.462 44 A HA 0.626 4.946 4.320 -0.000 0.000 0.243 44 A C 1.807 179.479 177.584 0.146 0.000 1.076 44 A CA 0.817 52.893 52.037 0.065 0.000 0.773 44 A CB 0.723 19.788 19.000 0.109 0.000 1.010 44 A HN 1.631 nan 8.150 nan 0.000 0.493 45 V N -0.426 119.593 119.914 0.176 0.000 2.788 45 V HA 0.494 4.614 4.120 -0.000 0.000 0.251 45 V C 0.794 177.084 176.094 0.327 0.000 1.068 45 V CA 1.177 63.608 62.300 0.219 0.000 1.090 45 V CB -1.253 30.638 31.823 0.114 0.000 0.710 45 V HN 1.752 nan 8.190 nan 0.000 0.467 46 A N -0.281 122.759 122.820 0.367 0.000 2.589 46 A HA 0.817 5.137 4.320 -0.000 0.000 0.296 46 A C -1.220 176.664 177.584 0.501 0.000 1.062 46 A CA -0.555 51.726 52.037 0.407 0.000 0.686 46 A CB 1.446 20.675 19.000 0.382 0.000 1.282 46 A HN 0.297 nan 8.150 nan 0.000 0.404 47 I N 2.303 123.131 120.570 0.430 0.000 2.447 47 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 47 I C -0.202 175.994 176.117 0.131 0.000 1.023 47 I CA -0.203 61.288 61.300 0.318 0.000 1.083 47 I CB 1.954 40.160 38.000 0.343 0.000 1.245 47 I HN 0.810 nan 8.210 nan 0.000 0.434 48 M N 7.233 126.690 119.600 -0.238 0.000 2.264 48 M HA 0.558 5.038 4.480 -0.000 0.000 0.352 48 M C -1.662 174.533 176.300 -0.175 0.000 1.173 48 M CA -0.452 54.610 55.300 -0.396 0.000 1.075 48 M CB 1.369 33.353 32.600 -1.026 0.000 1.621 48 M HN 0.508 nan 8.290 nan 0.000 0.457 49 L N 5.942 127.117 121.223 -0.080 0.000 2.317 49 L HA 0.611 4.951 4.340 -0.000 0.000 0.281 49 L C -1.060 175.772 176.870 -0.063 0.000 1.024 49 L CA -0.693 54.133 54.840 -0.024 0.000 0.810 49 L CB 1.741 43.838 42.059 0.064 0.000 1.240 49 L HN 0.738 nan 8.230 nan 0.000 0.427 50 L N 2.377 123.573 121.223 -0.046 0.000 2.371 50 L HA 0.779 5.119 4.340 -0.000 0.000 0.262 50 L C -0.445 176.413 176.870 -0.019 0.000 1.006 50 L CA -0.736 54.080 54.840 -0.041 0.000 0.818 50 L CB 2.227 44.258 42.059 -0.046 0.000 1.354 50 L HN 0.633 nan 8.230 nan 0.000 0.415 51 A N 0.823 123.634 122.820 -0.016 0.000 2.323 51 A HA 0.682 5.002 4.320 -0.000 0.000 0.305 51 A C 0.501 178.081 177.584 -0.007 0.000 1.275 51 A CA -0.119 51.913 52.037 -0.008 0.000 0.804 51 A CB 1.337 20.333 19.000 -0.006 0.000 1.152 51 A HN 0.861 nan 8.150 nan 0.000 0.487 52 A N 1.867 124.684 122.820 -0.005 0.000 2.168 52 A HA 0.301 4.621 4.320 -0.000 0.000 0.215 52 A C 1.597 179.180 177.584 -0.003 0.000 1.152 52 A CA 1.642 53.676 52.037 -0.004 0.000 0.716 52 A CB -0.070 18.929 19.000 -0.001 0.000 0.794 52 A HN 1.325 nan 8.150 nan 0.000 0.465 53 G N -1.051 107.747 108.800 -0.002 0.000 3.192 53 G HA2 0.173 4.133 3.960 -0.000 0.000 0.239 53 G HA3 0.173 4.133 3.960 -0.000 0.000 0.239 53 G C 0.133 175.032 174.900 -0.002 0.000 1.084 53 G CA -0.357 44.742 45.100 -0.001 0.000 0.784 53 G HN 0.299 nan 8.290 nan 0.000 0.540 54 N N 1.038 119.736 118.700 -0.003 0.000 2.467 54 N HA 0.270 5.010 4.740 -0.000 0.000 0.262 54 N C -1.395 174.113 175.510 -0.003 0.000 1.234 54 N CA -1.780 51.268 53.050 -0.002 0.000 0.952 54 N CB 1.417 39.902 38.487 -0.004 0.000 1.158 54 N HN -0.188 nan 8.380 nan 0.000 0.463 55 P HA -0.078 nan 4.420 nan 0.000 0.216 55 P C -0.426 176.873 177.300 -0.002 0.000 1.153 55 P CA 1.588 64.687 63.100 -0.000 0.000 0.858 55 P CB 0.346 32.048 31.700 0.003 0.000 0.789 56 E N -1.898 118.301 120.200 -0.002 0.000 2.238 56 E HA 0.205 4.555 4.350 -0.000 0.000 0.267 56 E C -1.952 174.642 176.600 -0.009 0.000 0.887 56 E CA -2.202 54.195 56.400 -0.005 0.000 0.769 56 E CB 1.288 30.989 29.700 0.001 0.000 1.187 56 E HN 0.024 nan 8.360 nan 0.000 0.416 57 P HA 0.038 nan 4.420 nan 0.000 0.227 57 P C 0.264 177.549 177.300 -0.025 0.000 1.161 57 P CA 0.416 63.506 63.100 -0.017 0.000 0.788 57 P CB 0.333 32.023 31.700 -0.017 0.000 0.822 58 A N -0.101 122.703 122.820 -0.028 0.000 2.445 58 A HA 0.303 4.623 4.320 -0.000 0.000 0.242 58 A C 1.136 178.693 177.584 -0.045 0.000 1.075 58 A CA 0.107 52.118 52.037 -0.043 0.000 0.777 58 A CB 0.266 19.243 19.000 -0.039 0.000 1.013 58 A HN -0.024 nan 8.150 nan 0.000 0.493 59 V N 0.649 120.525 119.914 -0.063 0.000 3.658 59 V HA 0.628 4.748 4.120 -0.000 0.000 0.197 59 V C 0.732 176.763 176.094 -0.106 0.000 1.295 59 V CA 1.035 63.299 62.300 -0.060 0.000 1.298 59 V CB -0.336 31.468 31.823 -0.033 0.000 1.347 59 V HN 1.561 nan 8.190 nan 0.000 0.548 60 A N -0.619 122.110 122.820 -0.152 0.000 2.597 60 A HA 0.698 5.018 4.320 -0.000 0.000 0.292 60 A C -0.978 176.414 177.584 -0.321 0.000 1.057 60 A CA -0.198 51.666 52.037 -0.289 0.000 0.674 60 A CB 1.522 20.257 19.000 -0.443 0.000 1.278 60 A HN 0.117 nan 8.150 nan 0.000 0.416 61 T N 1.400 115.722 114.554 -0.387 0.000 2.841 61 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 61 T C -1.177 173.284 174.700 -0.399 0.000 0.991 61 T CA 0.051 61.980 62.100 -0.285 0.000 0.966 61 T CB 0.249 69.035 68.868 -0.137 0.000 0.962 61 T HN 0.351 nan 8.240 nan 0.000 0.438 62 F N 3.344 123.207 119.950 -0.144 0.000 2.391 62 F HA 0.390 4.917 4.527 -0.000 0.000 0.359 62 F C 0.960 176.526 175.800 -0.391 0.000 1.122 62 F CA -1.018 56.792 58.000 -0.317 0.000 1.120 62 F CB 0.735 39.477 39.000 -0.430 0.000 1.142 62 F HN 0.354 nan 8.300 nan 0.000 0.483 63 N N 4.008 122.577 118.700 -0.218 0.000 2.421 63 N HA 0.317 5.057 4.740 -0.000 0.000 0.285 63 N C -1.156 174.166 175.510 -0.313 0.000 1.027 63 N CA -0.382 52.575 53.050 -0.154 0.000 0.918 63 N CB 1.389 39.855 38.487 -0.036 0.000 1.152 63 N HN 0.331 nan 8.380 nan 0.000 0.485 64 F N 0.424 120.438 119.950 0.107 0.000 2.410 64 F HA 0.437 4.964 4.527 -0.000 0.000 0.349 64 F C 1.417 177.250 175.800 0.055 0.000 1.117 64 F CA -0.561 57.485 58.000 0.077 0.000 1.104 64 F CB 1.289 40.326 39.000 0.063 0.000 1.122 64 F HN 0.375 nan 8.300 nan 0.000 0.483 65 G N 2.579 111.493 108.800 0.191 0.000 2.557 65 G HA2 0.413 4.373 3.960 -0.000 0.000 0.302 65 G HA3 0.413 4.373 3.960 -0.000 0.000 0.302 65 G C -1.975 172.994 174.900 0.114 0.000 1.311 65 G CA -1.342 43.830 45.100 0.120 0.000 1.030 65 G HN 0.411 nan 8.290 nan 0.000 0.509 66 P HA 0.050 nan 4.420 nan 0.000 0.222 66 P C 1.389 178.720 177.300 0.053 0.000 1.147 66 P CA 1.347 64.481 63.100 0.057 0.000 0.790 66 P CB 0.327 32.052 31.700 0.041 0.000 0.780 67 A N -0.880 121.976 122.820 0.059 0.000 2.275 67 A HA 0.470 4.790 4.320 -0.000 0.000 0.212 67 A C 1.149 178.773 177.584 0.065 0.000 1.201 67 A CA 0.040 52.108 52.037 0.052 0.000 0.843 67 A CB -0.755 18.272 19.000 0.044 0.000 0.873 67 A HN 0.206 nan 8.150 nan 0.000 0.492 68 A N -0.351 122.528 122.820 0.097 0.000 2.440 68 A HA 0.537 4.857 4.320 -0.000 0.000 0.251 68 A C 1.396 179.009 177.584 0.048 0.000 1.089 68 A CA 0.308 52.412 52.037 0.113 0.000 0.779 68 A CB 0.253 19.387 19.000 0.223 0.000 1.022 68 A HN 1.023 nan 8.150 nan 0.000 0.492 69 A N 2.028 124.864 122.820 0.027 0.000 2.016 69 A HA 0.327 4.647 4.320 -0.000 0.000 0.217 69 A C 0.585 178.146 177.584 -0.038 0.000 1.162 69 A CA 1.620 53.655 52.037 -0.002 0.000 0.662 69 A CB -0.384 18.616 19.000 -0.000 0.000 0.812 69 A HN 1.017 nan 8.150 nan 0.000 0.450 70 D N -4.177 116.179 120.400 -0.073 0.000 2.713 70 D HA 0.414 5.054 4.640 -0.000 0.000 0.306 70 D C -1.003 175.099 176.300 -0.331 0.000 1.299 70 D CA -0.646 53.261 54.000 -0.155 0.000 0.823 70 D CB 0.094 40.823 40.800 -0.118 0.000 1.353 70 D HN -0.171 nan 8.370 nan 0.000 0.447 71 Q N -0.438 119.062 119.800 -0.499 0.000 2.640 71 Q HA 0.345 4.685 4.340 -0.000 0.000 0.389 71 Q C -0.712 174.872 176.000 -0.694 0.000 1.012 71 Q CA -0.219 54.920 55.803 -1.108 0.000 1.060 71 Q CB 0.675 28.813 28.738 -1.000 0.000 1.332 71 Q HN 0.267 nan 8.270 nan 0.000 0.418 72 R N 0.360 120.653 120.500 -0.344 0.000 2.460 72 R HA 0.850 5.190 4.340 -0.000 0.000 0.303 72 R C -1.217 175.082 176.300 -0.001 0.000 0.968 72 R CA -0.399 55.620 56.100 -0.136 0.000 0.889 72 R CB 0.949 31.192 30.300 -0.095 0.000 1.123 72 R HN 0.296 nan 8.270 nan 0.000 0.455 73 A N 2.263 125.023 122.820 -0.101 0.000 2.572 73 A HA 0.806 5.126 4.320 -0.000 0.000 0.295 73 A C -1.750 175.643 177.584 -0.319 0.000 1.072 73 A CA -0.518 51.358 52.037 -0.268 0.000 0.691 73 A CB 1.984 20.538 19.000 -0.744 0.000 1.291 73 A HN 0.817 nan 8.150 nan 0.000 0.404 74 A N 0.267 122.974 122.820 -0.189 0.000 2.475 74 A HA 0.974 5.294 4.320 -0.000 0.000 0.301 74 A C -0.317 177.291 177.584 0.040 0.000 1.059 74 A CA 0.026 52.016 52.037 -0.078 0.000 0.710 74 A CB 1.795 20.776 19.000 -0.032 0.000 1.288 74 A HN 1.879 nan 8.150 nan 0.000 0.408 75 T N -0.167 114.441 114.554 0.090 0.000 2.645 75 T HA 0.670 5.020 4.350 -0.000 0.000 0.300 75 T C -1.444 173.306 174.700 0.083 0.000 1.210 75 T CA -0.558 61.623 62.100 0.136 0.000 1.034 75 T CB 1.114 70.141 68.868 0.264 0.000 1.537 75 T HN 0.753 nan 8.240 nan 0.000 0.492 76 R N 0.964 121.506 120.500 0.069 0.000 2.621 76 R HA 0.775 5.115 4.340 -0.000 0.000 0.292 76 R C -0.593 175.729 176.300 0.038 0.000 0.969 76 R CA -0.709 55.418 56.100 0.044 0.000 0.887 76 R CB 1.715 32.033 30.300 0.030 0.000 1.180 76 R HN 0.700 nan 8.270 nan 0.000 0.450 77 I N -2.094 118.495 120.570 0.030 0.000 3.145 77 I HA 0.633 4.803 4.170 -0.000 0.000 0.313 77 I C -0.895 175.230 176.117 0.013 0.000 1.122 77 I CA -1.533 59.780 61.300 0.021 0.000 0.987 77 I CB 2.386 40.401 38.000 0.026 0.000 1.236 77 I HN 0.369 nan 8.210 nan 0.000 0.453 78 R N 2.948 123.452 120.500 0.007 0.000 2.265 78 R HA 0.708 5.048 4.340 -0.000 0.000 0.319 78 R C -1.297 175.005 176.300 0.004 0.000 1.006 78 R CA -0.507 55.595 56.100 0.004 0.000 0.880 78 R CB 1.483 31.784 30.300 0.001 0.000 1.077 78 R HN 0.525 nan 8.270 nan 0.000 0.454 79 L N 2.202 123.428 121.223 0.004 0.000 2.349 79 L HA 0.406 4.746 4.340 -0.000 0.000 0.278 79 L C 0.870 177.741 176.870 0.002 0.000 0.996 79 L CA -0.553 54.289 54.840 0.003 0.000 0.825 79 L CB 2.003 44.064 42.059 0.004 0.000 1.243 79 L HN 0.805 nan 8.230 nan 0.000 0.412 80 A N 3.402 126.223 122.820 0.001 0.000 2.014 80 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 80 A C 0.636 178.221 177.584 0.001 0.000 1.163 80 A CA 1.094 53.132 52.037 0.001 0.000 0.652 80 A CB -0.006 18.994 19.000 0.001 0.000 0.808 80 A HN 0.821 nan 8.150 nan 0.000 0.449 81 Q N -3.407 116.394 119.800 0.002 0.000 2.702 81 Q HA 0.360 4.700 4.340 -0.000 0.000 0.289 81 Q C -1.121 174.880 176.000 0.002 0.000 0.923 81 Q CA -0.789 55.015 55.803 0.002 0.000 0.787 81 Q CB 0.095 28.834 28.738 0.001 0.000 1.476 81 Q HN -0.042 nan 8.270 nan 0.000 0.402 82 T N 2.489 117.045 114.554 0.002 0.000 2.891 82 T HA 0.138 4.488 4.350 -0.000 0.000 0.296 82 T C -0.461 174.240 174.700 0.002 0.000 1.025 82 T CA 1.058 63.159 62.100 0.002 0.000 1.149 82 T CB -0.120 68.749 68.868 0.002 0.000 1.007 82 T HN 0.575 nan 8.240 nan 0.000 0.528 83 Q N 1.272 121.073 119.800 0.002 0.000 2.829 83 Q HA 0.387 4.727 4.340 -0.000 0.000 0.296 83 Q C -2.142 173.859 176.000 0.003 0.000 0.893 83 Q CA -1.148 54.656 55.803 0.002 0.000 0.772 83 Q CB 0.983 29.721 28.738 0.001 0.000 1.489 83 Q HN 0.294 nan 8.270 nan 0.000 0.420 84 D N 0.715 121.117 120.400 0.002 0.000 2.256 84 D HA 0.484 5.124 4.640 -0.000 0.000 0.250 84 D C -0.767 175.534 176.300 0.003 0.000 1.093 84 D CA -0.179 53.823 54.000 0.003 0.000 0.882 84 D CB 1.845 42.647 40.800 0.003 0.000 1.185 84 D HN 0.341 nan 8.370 nan 0.000 0.437 85 V N 3.275 123.192 119.914 0.004 0.000 2.435 85 V HA 0.429 4.549 4.120 -0.000 0.000 0.290 85 V C 0.356 176.453 176.094 0.004 0.000 1.030 85 V CA -0.689 61.614 62.300 0.005 0.000 0.881 85 V CB 1.367 33.196 31.823 0.009 0.000 0.983 85 V HN 0.363 nan 8.190 nan 0.000 0.445 86 I N 3.534 124.104 120.570 0.000 0.000 2.441 86 I HA 0.770 4.940 4.170 -0.000 0.000 0.295 86 I C 0.179 176.293 176.117 -0.005 0.000 0.994 86 I CA -0.493 60.807 61.300 -0.001 0.000 1.144 86 I CB 1.929 39.926 38.000 -0.005 0.000 1.314 86 I HN 0.684 nan 8.210 nan 0.000 0.445 87 A N 7.333 130.156 122.820 0.004 0.000 2.355 87 A HA 0.882 5.202 4.320 -0.000 0.000 0.317 87 A C -1.005 176.589 177.584 0.016 0.000 1.094 87 A CA -0.500 51.541 52.037 0.007 0.000 0.764 87 A CB 1.008 20.024 19.000 0.027 0.000 1.230 87 A HN 0.672 nan 8.150 nan 0.000 0.448 88 L N 1.994 123.212 121.223 -0.007 0.000 2.349 88 L HA 0.694 5.034 4.340 -0.000 0.000 0.278 88 L C 0.183 177.181 176.870 0.213 0.000 0.996 88 L CA -0.546 54.346 54.840 0.086 0.000 0.825 88 L CB 1.960 44.045 42.059 0.043 0.000 1.243 88 L HN 0.784 nan 8.230 nan 0.000 0.412 89 A N 3.716 126.689 122.820 0.256 0.000 2.287 89 A HA 0.551 4.871 4.320 -0.000 0.000 0.317 89 A C -0.628 177.117 177.584 0.269 0.000 1.220 89 A CA -0.590 51.612 52.037 0.275 0.000 0.835 89 A CB 1.115 20.209 19.000 0.156 0.000 1.180 89 A HN 0.685 nan 8.150 nan 0.000 0.500 90 K N 3.696 124.266 120.400 0.284 0.000 2.185 90 K HA 0.540 4.860 4.320 -0.000 0.000 0.269 90 K C -0.328 176.307 176.600 0.059 0.000 0.987 90 K CA -0.621 55.706 56.287 0.066 0.000 0.865 90 K CB 0.565 32.948 32.500 -0.195 0.000 1.090 90 K HN 0.705 nan 8.250 nan 0.000 0.450 91 M N 2.305 121.916 119.600 0.018 0.000 2.369 91 M HA 0.250 4.730 4.480 -0.000 0.000 0.291 91 M C 1.279 177.580 176.300 0.002 0.000 1.178 91 M CA -0.289 55.022 55.300 0.018 0.000 0.996 91 M CB 0.624 33.230 32.600 0.011 0.000 1.472 91 M HN 0.814 nan 8.290 nan 0.000 0.496 92 A N 0.633 123.458 122.820 0.008 0.000 2.024 92 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 92 A C 1.252 178.830 177.584 -0.009 0.000 1.164 92 A CA 2.043 54.082 52.037 0.004 0.000 0.643 92 A CB -0.914 18.091 19.000 0.008 0.000 0.806 92 A HN 0.877 nan 8.150 nan 0.000 0.451 93 D N -2.146 118.247 120.400 -0.012 0.000 2.349 93 D HA 0.244 4.884 4.640 -0.000 0.000 0.224 93 D C 1.206 177.489 176.300 -0.030 0.000 1.029 93 D CA 1.007 54.997 54.000 -0.017 0.000 0.879 93 D CB -0.594 40.199 40.800 -0.012 0.000 0.906 93 D HN 0.768 nan 8.370 nan 0.000 0.528 94 G N 0.177 108.950 108.800 -0.044 0.000 2.199 94 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 94 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 94 G C 0.450 175.302 174.900 -0.079 0.000 0.982 94 G CA 0.491 45.545 45.100 -0.077 0.000 0.632 94 G HN 0.859 nan 8.290 nan 0.000 0.529 95 S N -0.731 114.943 115.700 -0.044 0.000 2.593 95 S HA 0.667 5.137 4.470 -0.000 0.000 0.269 95 S C 0.021 174.611 174.600 -0.017 0.000 1.334 95 S CA 0.066 58.250 58.200 -0.026 0.000 1.015 95 S CB 2.474 65.669 63.200 -0.008 0.000 0.912 95 S HN 1.157 nan 8.310 nan 0.000 0.541 96 V N 1.988 121.907 119.914 0.009 0.000 2.709 96 V HA 0.625 4.745 4.120 -0.000 0.000 0.308 96 V C -0.121 176.019 176.094 0.076 0.000 1.062 96 V CA -0.715 61.622 62.300 0.061 0.000 0.901 96 V CB 1.762 33.639 31.823 0.090 0.000 1.003 96 V HN 1.049 nan 8.190 nan 0.000 0.425 97 V N 1.715 121.686 119.914 0.094 0.000 2.815 97 V HA 0.791 4.911 4.120 -0.000 0.000 0.314 97 V C -0.599 175.548 176.094 0.087 0.000 1.064 97 V CA -0.908 61.435 62.300 0.073 0.000 0.952 97 V CB 1.806 33.660 31.823 0.052 0.000 1.020 97 V HN 0.905 nan 8.190 nan 0.000 0.439 98 K N 2.027 122.465 120.400 0.063 0.000 2.371 98 K HA 0.881 5.201 4.320 -0.000 0.000 0.251 98 K C -0.802 175.820 176.600 0.037 0.000 0.934 98 K CA -0.305 56.016 56.287 0.055 0.000 0.798 98 K CB 2.095 34.626 32.500 0.051 0.000 1.204 98 K HN 1.304 nan 8.250 nan 0.000 0.427 99 A N 2.885 125.724 122.820 0.031 0.000 2.469 99 A HA 0.581 4.901 4.320 -0.000 0.000 0.299 99 A C -1.630 175.963 177.584 0.016 0.000 1.098 99 A CA -0.648 51.401 52.037 0.021 0.000 0.737 99 A CB 2.011 21.021 19.000 0.018 0.000 1.312 99 A HN 0.717 nan 8.150 nan 0.000 0.414 100 Q N -0.172 119.635 119.800 0.012 0.000 2.391 100 Q HA 0.655 4.995 4.340 -0.000 0.000 0.279 100 Q C -1.561 174.444 176.000 0.007 0.000 1.028 100 Q CA -0.371 55.438 55.803 0.010 0.000 0.836 100 Q CB 2.418 31.161 28.738 0.010 0.000 1.414 100 Q HN 0.865 nan 8.270 nan 0.000 0.397 101 T N 1.034 115.592 114.554 0.006 0.000 2.923 101 T HA 0.484 4.834 4.350 -0.000 0.000 0.311 101 T C -1.284 173.419 174.700 0.005 0.000 1.183 101 T CA -0.220 61.883 62.100 0.005 0.000 1.020 101 T CB 1.868 70.739 68.868 0.005 0.000 1.165 101 T HN 0.549 nan 8.240 nan 0.000 0.482 102 T N 2.822 117.379 114.554 0.004 0.000 2.806 102 T HA 0.561 4.911 4.350 -0.000 0.000 0.290 102 T C -0.460 174.243 174.700 0.004 0.000 0.966 102 T CA -0.395 61.707 62.100 0.004 0.000 1.060 102 T CB 0.856 69.726 68.868 0.003 0.000 0.927 102 T HN 0.419 nan 8.240 nan 0.000 0.485 103 V N 4.847 124.763 119.914 0.004 0.000 2.376 103 V HA 0.323 4.443 4.120 -0.000 0.000 0.287 103 V C 0.157 176.254 176.094 0.004 0.000 1.015 103 V CA -1.024 61.278 62.300 0.004 0.000 0.834 103 V CB 1.297 33.123 31.823 0.005 0.000 1.001 103 V HN 0.758 nan 8.190 nan 0.000 0.428 104 K N 3.240 123.642 120.400 0.003 0.000 2.270 104 K HA 0.606 4.926 4.320 -0.000 0.000 0.276 104 K C -0.802 175.800 176.600 0.003 0.000 1.023 104 K CA -0.336 55.953 56.287 0.003 0.000 0.955 104 K CB 1.598 34.100 32.500 0.002 0.000 0.975 104 K HN 0.446 nan 8.250 nan 0.000 0.471 105 V N 2.965 122.881 119.914 0.003 0.000 2.483 105 V HA 0.062 4.182 4.120 -0.000 0.000 0.297 105 V C 0.695 176.790 176.094 0.002 0.000 1.027 105 V CA -0.584 61.718 62.300 0.003 0.000 0.855 105 V CB 1.572 33.397 31.823 0.003 0.000 0.995 105 V HN 0.908 nan 8.190 nan 0.000 0.424 106 T N 4.653 119.208 114.554 0.002 0.000 2.698 106 T HA 0.179 4.529 4.350 -0.000 0.000 0.260 106 T C 0.607 175.308 174.700 0.002 0.000 1.044 106 T CA 1.463 63.564 62.100 0.002 0.000 1.149 106 T CB -0.020 68.850 68.868 0.002 0.000 0.864 106 T HN 0.437 nan 8.240 nan 0.000 0.419 107 I N 1.528 122.099 120.570 0.002 0.000 2.354 107 I HA 0.423 4.593 4.170 -0.000 0.000 0.286 107 I C 0.761 176.880 176.117 0.002 0.000 1.007 107 I CA -0.841 60.460 61.300 0.002 0.000 1.167 107 I CB 1.443 39.444 38.000 0.002 0.000 1.320 107 I HN 0.134 nan 8.210 nan 0.000 0.458 108 G N 4.090 112.891 108.800 0.002 0.000 2.432 108 G HA2 0.410 4.370 3.960 -0.000 0.000 0.239 108 G HA3 0.410 4.370 3.960 -0.000 0.000 0.239 108 G C 0.347 175.248 174.900 0.002 0.000 1.291 108 G CA -0.112 44.989 45.100 0.002 0.000 0.863 108 G HN 0.732 nan 8.290 nan 0.000 0.560 201 G N 0.512 108.659 108.800 -1.089 0.000 2.594 201 G HA2 0.476 4.436 3.960 -0.000 0.000 0.243 201 G HA3 0.476 4.436 3.960 -0.000 0.000 0.243 201 G C -0.344 174.342 174.900 -0.357 0.000 1.229 201 G CA 0.353 45.057 45.100 -0.659 0.000 0.843 201 G HN 0.895 nan 8.290 nan 0.000 0.578 202 S N 0.000 115.586 115.700 -0.190 0.000 2.498 202 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 202 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 202 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517