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_Y DATA FIRST_RESID 1 DATA SEQUENCE STVDELTAAF TGGAATGEGG LTLTAPEIAE NGNTVPIEVK APGAVAIMLL DATA SEQUENCE AAGNPEPAVA TFNFGPAAAD QRAATRIRLA QTQDVIALAK MADGSVVKAQ DATA SEQUENCE TTVKVTIGGC XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE S 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 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 T N 1.406 115.960 114.554 0.000 0.000 2.746 2 T HA -0.082 4.269 4.350 0.000 0.000 0.267 2 T C 1.883 176.582 174.700 -0.002 0.000 1.039 2 T CA 1.765 63.864 62.100 -0.001 0.000 1.142 2 T CB -0.407 68.458 68.868 -0.005 0.000 0.866 2 T HN 0.566 nan 8.240 nan 0.000 0.444 3 V N 2.072 121.984 119.914 -0.004 0.000 2.332 3 V HA -0.197 3.923 4.120 0.000 0.000 0.248 3 V C 2.362 178.458 176.094 0.003 0.000 1.055 3 V CA 1.838 64.134 62.300 -0.006 0.000 1.038 3 V CB -0.576 31.243 31.823 -0.006 0.000 0.651 3 V HN 0.421 nan 8.190 nan 0.000 0.450 4 D N -0.342 120.062 120.400 0.008 0.000 2.117 4 D HA -0.148 4.492 4.640 0.000 0.000 0.197 4 D C 2.240 178.553 176.300 0.021 0.000 0.987 4 D CA 1.212 55.221 54.000 0.015 0.000 0.829 4 D CB -0.164 40.644 40.800 0.014 0.000 0.961 4 D HN 0.554 nan 8.370 nan 0.000 0.460 5 E N 0.096 120.306 120.200 0.017 0.000 2.051 5 E HA -0.113 4.237 4.350 0.000 0.000 0.192 5 E C 2.330 178.948 176.600 0.029 0.000 0.991 5 E CA 0.512 56.924 56.400 0.020 0.000 0.799 5 E CB -0.067 29.641 29.700 0.013 0.000 0.748 5 E HN 0.238 nan 8.360 nan 0.000 0.449 6 L N 0.484 121.719 121.223 0.020 0.000 2.056 6 L HA -0.168 4.172 4.340 0.000 0.000 0.207 6 L C 2.562 179.464 176.870 0.053 0.000 1.078 6 L CA 1.177 56.030 54.840 0.023 0.000 0.749 6 L CB -0.496 41.555 42.059 -0.013 0.000 0.901 6 L HN 0.166 nan 8.230 nan 0.000 0.433 7 T N -0.119 114.461 114.554 0.044 0.000 2.708 7 T HA -0.186 4.164 4.350 0.000 0.000 0.266 7 T C 2.006 176.782 174.700 0.127 0.000 1.037 7 T CA 1.391 63.540 62.100 0.081 0.000 1.146 7 T CB -0.256 68.644 68.868 0.052 0.000 0.865 7 T HN 0.447 nan 8.240 nan 0.000 0.435 8 A N 1.362 124.232 122.820 0.083 0.000 1.933 8 A HA 0.179 4.499 4.320 0.000 0.000 0.218 8 A C 2.634 180.268 177.584 0.082 0.000 1.175 8 A CA 1.775 53.855 52.037 0.072 0.000 0.628 8 A CB -1.047 17.980 19.000 0.045 0.000 0.814 8 A HN 0.505 nan 8.150 nan 0.000 0.444 9 A N -1.326 121.549 122.820 0.092 0.000 1.902 9 A HA -0.058 4.262 4.320 0.000 0.000 0.217 9 A C 2.027 179.694 177.584 0.138 0.000 1.181 9 A CA 1.608 53.701 52.037 0.093 0.000 0.623 9 A CB -0.679 18.372 19.000 0.085 0.000 0.818 9 A HN 0.596 nan 8.150 nan 0.000 0.443 10 F N 1.605 121.560 119.950 0.009 0.000 2.186 10 F HA -0.128 4.399 4.527 0.000 0.000 0.299 10 F C 2.648 178.458 175.800 0.016 0.000 1.090 10 F CA 2.186 60.194 58.000 0.014 0.000 1.307 10 F CB -0.296 38.715 39.000 0.018 0.000 1.019 10 F HN 0.332 nan 8.300 nan 0.000 0.489 11 T N -3.059 111.557 114.554 0.103 0.000 3.081 11 T HA 0.248 4.598 4.350 0.000 0.000 0.255 11 T C 1.713 176.398 174.700 -0.026 0.000 1.113 11 T CA 0.550 62.653 62.100 0.005 0.000 1.082 11 T CB -0.432 68.477 68.868 0.069 0.000 0.939 11 T HN 0.573 nan 8.240 nan 0.000 0.506 12 G N 0.846 109.640 108.800 -0.010 0.000 2.168 12 G HA2 0.078 4.038 3.960 0.000 0.000 0.257 12 G HA3 0.078 4.038 3.960 0.000 0.000 0.257 12 G C 1.108 176.008 174.900 0.001 0.000 0.997 12 G CA 0.498 45.590 45.100 -0.012 0.000 0.708 12 G HN 1.789 nan 8.290 nan 0.000 0.520 13 G N -1.987 106.822 108.800 0.015 0.000 2.194 13 G HA2 0.210 4.170 3.960 0.000 0.000 0.236 13 G HA3 0.210 4.170 3.960 0.000 0.000 0.236 13 G C 0.921 175.830 174.900 0.015 0.000 0.987 13 G CA 1.138 46.248 45.100 0.017 0.000 0.635 13 G HN 2.266 nan 8.290 nan 0.000 0.520 14 A N 0.248 123.074 122.820 0.011 0.000 2.296 14 A HA 0.900 5.220 4.320 0.000 0.000 0.264 14 A C 1.028 178.626 177.584 0.023 0.000 1.097 14 A CA 0.997 53.041 52.037 0.011 0.000 0.811 14 A CB 0.407 19.408 19.000 0.001 0.000 1.072 14 A HN 2.059 nan 8.150 nan 0.000 0.495 15 A N 0.062 122.895 122.820 0.022 0.000 2.313 15 A HA 0.575 4.895 4.320 0.000 0.000 0.261 15 A C 0.779 178.386 177.584 0.039 0.000 1.090 15 A CA 0.348 52.403 52.037 0.029 0.000 0.807 15 A CB -0.325 18.688 19.000 0.022 0.000 1.055 15 A HN 1.549 nan 8.150 nan 0.000 0.492 16 T N -0.403 114.180 114.554 0.048 0.000 2.856 16 T HA 0.579 4.930 4.350 0.000 0.000 0.292 16 T C 0.506 175.231 174.700 0.042 0.000 0.980 16 T CA -0.019 62.116 62.100 0.058 0.000 1.091 16 T CB 1.237 70.147 68.868 0.070 0.000 0.936 16 T HN 1.065 nan 8.240 nan 0.000 0.503 17 G N 0.856 109.680 108.800 0.041 0.000 2.557 17 G HA2 0.691 4.651 3.960 0.000 0.000 0.302 17 G HA3 0.691 4.651 3.960 0.000 0.000 0.302 17 G C -0.431 174.488 174.900 0.032 0.000 1.311 17 G CA -0.359 44.759 45.100 0.031 0.000 1.030 17 G HN 1.164 nan 8.290 nan 0.000 0.509 18 E N -2.227 117.988 120.200 0.024 0.000 2.320 18 E HA 0.759 5.109 4.350 0.000 0.000 0.264 18 E C 0.367 176.978 176.600 0.018 0.000 0.923 18 E CA -0.210 56.203 56.400 0.022 0.000 0.796 18 E CB 1.093 30.802 29.700 0.017 0.000 1.262 18 E HN 2.500 nan 8.360 nan 0.000 0.428 19 G N -1.447 107.363 108.800 0.016 0.000 2.781 19 G HA2 0.369 4.329 3.960 0.000 0.000 0.683 19 G HA3 0.369 4.329 3.960 0.000 0.000 0.683 19 G C 1.264 176.172 174.900 0.014 0.000 1.390 19 G CA 1.138 46.245 45.100 0.011 0.000 0.850 19 G HN 2.417 nan 8.290 nan 0.000 0.557 20 G N -1.750 107.054 108.800 0.007 0.000 2.179 20 G HA2 0.194 4.154 3.960 0.000 0.000 0.260 20 G HA3 0.194 4.154 3.960 0.000 0.000 0.260 20 G C 0.490 175.393 174.900 0.005 0.000 0.977 20 G CA 1.660 46.763 45.100 0.005 0.000 0.641 20 G HN 2.516 nan 8.290 nan 0.000 0.533 21 L N -3.404 117.824 121.223 0.008 0.000 2.540 21 L HA 0.939 5.279 4.340 0.000 0.000 0.256 21 L C -0.843 176.028 176.870 0.001 0.000 1.001 21 L CA -0.950 53.894 54.840 0.006 0.000 0.843 21 L CB 1.809 43.884 42.059 0.027 0.000 1.436 21 L HN -0.005 nan 8.230 nan 0.000 0.410 22 T N 2.918 117.468 114.554 -0.007 0.000 2.824 22 T HA 0.655 5.005 4.350 0.000 0.000 0.282 22 T C -1.056 173.639 174.700 -0.008 0.000 0.993 22 T CA -0.334 61.761 62.100 -0.009 0.000 0.967 22 T CB 1.707 70.564 68.868 -0.017 0.000 0.960 22 T HN 0.588 nan 8.240 nan 0.000 0.441 23 L N 3.379 124.600 121.223 -0.003 0.000 2.325 23 L HA 0.676 5.016 4.340 0.000 0.000 0.281 23 L C -0.598 176.269 176.870 -0.005 0.000 1.004 23 L CA 0.045 54.883 54.840 -0.003 0.000 0.823 23 L CB 1.548 43.609 42.059 0.005 0.000 1.236 23 L HN 0.589 nan 8.230 nan 0.000 0.415 24 T N 4.876 119.425 114.554 -0.008 0.000 2.786 24 T HA 0.901 5.251 4.350 0.000 0.000 0.283 24 T C -0.527 174.171 174.700 -0.004 0.000 0.992 24 T CA -0.244 61.852 62.100 -0.007 0.000 0.954 24 T CB 1.268 70.129 68.868 -0.012 0.000 0.934 24 T HN 0.866 nan 8.240 nan 0.000 0.440 25 A N 4.466 127.285 122.820 -0.001 0.000 2.572 25 A HA 0.889 5.209 4.320 0.000 0.000 0.295 25 A C -2.855 174.730 177.584 0.002 0.000 1.072 25 A CA -1.673 50.365 52.037 0.002 0.000 0.691 25 A CB 0.798 19.801 19.000 0.005 0.000 1.291 25 A HN 0.567 nan 8.150 nan 0.000 0.404 26 P HA 0.173 nan 4.420 nan 0.000 0.271 26 P C 0.546 177.848 177.300 0.002 0.000 1.218 26 P CA -0.079 63.022 63.100 0.002 0.000 0.780 26 P CB 0.861 32.563 31.700 0.003 0.000 0.901 27 E N 1.483 121.683 120.200 0.001 0.000 2.077 27 E HA -0.093 4.257 4.350 0.000 0.000 0.193 27 E C 0.039 176.640 176.600 0.002 0.000 0.989 27 E CA 0.975 57.376 56.400 0.001 0.000 0.800 27 E CB 0.133 29.834 29.700 0.001 0.000 0.746 27 E HN 0.300 nan 8.360 nan 0.000 0.452 28 I N 0.898 121.469 120.570 0.002 0.000 2.447 28 I HA 0.330 4.500 4.170 0.000 0.000 0.287 28 I C -0.635 175.483 176.117 0.002 0.000 1.023 28 I CA -0.653 60.648 61.300 0.002 0.000 1.083 28 I CB 1.312 39.313 38.000 0.001 0.000 1.245 28 I HN -0.038 nan 8.210 nan 0.000 0.434 29 A N 5.473 128.295 122.820 0.002 0.000 2.280 29 A HA 0.452 4.772 4.320 0.000 0.000 0.320 29 A C 1.190 178.776 177.584 0.003 0.000 1.366 29 A CA -0.543 51.496 52.037 0.003 0.000 0.938 29 A CB 0.094 19.096 19.000 0.004 0.000 1.157 29 A HN 0.841 nan 8.150 nan 0.000 0.536 30 E N 2.356 122.557 120.200 0.002 0.000 2.086 30 E HA -0.215 4.135 4.350 0.000 0.000 0.200 30 E C 0.610 177.211 176.600 0.002 0.000 1.012 30 E CA 1.439 57.840 56.400 0.002 0.000 0.812 30 E CB -0.044 29.658 29.700 0.002 0.000 0.743 30 E HN 0.510 nan 8.360 nan 0.000 0.453 31 N N 0.043 118.745 118.700 0.003 0.000 2.573 31 N HA 0.148 4.888 4.740 0.000 0.000 0.262 31 N C 0.108 175.620 175.510 0.003 0.000 1.029 31 N CA 0.061 53.112 53.050 0.003 0.000 0.882 31 N CB 1.620 40.108 38.487 0.003 0.000 1.204 31 N HN 0.194 nan 8.380 nan 0.000 0.519 32 G N 2.253 111.054 108.800 0.003 0.000 2.625 32 G HA2 -0.190 3.770 3.960 0.000 0.000 0.214 32 G HA3 -0.190 3.770 3.960 0.000 0.000 0.214 32 G C 1.180 176.082 174.900 0.003 0.000 1.132 32 G CA 0.165 45.266 45.100 0.003 0.000 0.782 32 G HN 0.544 nan 8.290 nan 0.000 0.538 33 N N -0.177 118.525 118.700 0.003 0.000 2.396 33 N HA -0.049 4.691 4.740 0.000 0.000 0.180 33 N C 0.392 175.905 175.510 0.005 0.000 1.028 33 N CA 0.992 54.044 53.050 0.003 0.000 0.893 33 N CB 0.266 38.754 38.487 0.002 0.000 0.967 33 N HN 0.252 nan 8.380 nan 0.000 0.440 34 T N 0.720 115.278 114.554 0.006 0.000 3.262 34 T HA 0.307 4.657 4.350 0.000 0.000 0.336 34 T C -1.525 173.181 174.700 0.010 0.000 0.911 34 T CA -0.430 61.675 62.100 0.009 0.000 1.154 34 T CB -0.046 68.827 68.868 0.008 0.000 1.007 34 T HN -0.305 nan 8.240 nan 0.000 0.488 35 V N 8.000 127.921 119.914 0.012 0.000 2.384 35 V HA 0.574 4.694 4.120 0.000 0.000 0.287 35 V C -2.129 173.975 176.094 0.016 0.000 1.020 35 V CA -2.029 60.278 62.300 0.012 0.000 0.850 35 V CB 1.689 33.518 31.823 0.011 0.000 0.987 35 V HN 0.639 nan 8.190 nan 0.000 0.436 36 P HA 0.364 nan 4.420 nan 0.000 0.276 36 P C -1.074 176.234 177.300 0.013 0.000 1.230 36 P CA -0.045 63.064 63.100 0.014 0.000 0.776 36 P CB 1.222 32.927 31.700 0.009 0.000 0.888 37 I N 2.091 122.671 120.570 0.017 0.000 2.533 37 I HA 0.396 4.566 4.170 0.000 0.000 0.290 37 I C 0.187 176.299 176.117 -0.009 0.000 1.056 37 I CA -0.682 60.625 61.300 0.012 0.000 1.057 37 I CB 2.225 40.245 38.000 0.033 0.000 1.240 37 I HN 0.413 nan 8.210 nan 0.000 0.423 38 E N 5.205 125.391 120.200 -0.024 0.000 2.266 38 E HA 0.701 5.051 4.350 0.000 0.000 0.268 38 E C -1.535 175.030 176.600 -0.058 0.000 0.879 38 E CA -0.631 55.736 56.400 -0.054 0.000 0.762 38 E CB 2.875 32.550 29.700 -0.042 0.000 1.199 38 E HN 0.451 nan 8.360 nan 0.000 0.422 39 V N 0.507 120.362 119.914 -0.098 0.000 2.735 39 V HA 0.711 4.831 4.120 0.000 0.000 0.310 39 V C -0.973 175.079 176.094 -0.069 0.000 1.061 39 V CA -0.855 61.403 62.300 -0.069 0.000 0.913 39 V CB 1.708 33.495 31.823 -0.061 0.000 1.005 39 V HN 0.623 nan 8.190 nan 0.000 0.428 40 K N 2.458 122.828 120.400 -0.049 0.000 2.468 40 K HA 0.874 5.194 4.320 0.000 0.000 0.252 40 K C -0.969 175.598 176.600 -0.056 0.000 0.932 40 K CA -0.442 55.801 56.287 -0.073 0.000 0.794 40 K CB 2.532 34.991 32.500 -0.069 0.000 1.241 40 K HN 1.180 nan 8.250 nan 0.000 0.428 41 A N 3.589 126.354 122.820 -0.092 0.000 2.872 41 A HA 0.372 4.692 4.320 0.000 0.000 0.305 41 A C -2.798 174.726 177.584 -0.100 0.000 1.171 41 A CA -1.354 50.651 52.037 -0.054 0.000 0.782 41 A CB 0.427 19.436 19.000 0.016 0.000 1.329 41 A HN 0.340 nan 8.150 nan 0.000 0.432 42 P HA 0.244 nan 4.420 nan 0.000 0.260 42 P C 1.276 178.529 177.300 -0.079 0.000 1.172 42 P CA 2.469 65.508 63.100 -0.101 0.000 0.760 42 P CB 0.677 32.337 31.700 -0.068 0.000 0.773 43 G N 2.223 110.964 108.800 -0.097 0.000 2.199 43 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 43 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 43 G C 0.464 175.346 174.900 -0.029 0.000 0.982 43 G CA -0.027 45.040 45.100 -0.055 0.000 0.632 43 G HN 0.849 nan 8.290 nan 0.000 0.529 44 A N 0.191 122.989 122.820 -0.037 0.000 2.462 44 A HA 0.631 4.951 4.320 0.000 0.000 0.243 44 A C 1.811 179.479 177.584 0.141 0.000 1.076 44 A CA 0.817 52.892 52.037 0.064 0.000 0.773 44 A CB 0.722 19.796 19.000 0.122 0.000 1.010 44 A HN 1.620 nan 8.150 nan 0.000 0.493 45 V N -0.598 119.416 119.914 0.166 0.000 2.951 45 V HA 0.500 4.620 4.120 0.000 0.000 0.255 45 V C 0.790 177.075 176.094 0.317 0.000 1.088 45 V CA 1.150 63.573 62.300 0.206 0.000 1.109 45 V CB -1.294 30.590 31.823 0.101 0.000 0.724 45 V HN 1.747 nan 8.190 nan 0.000 0.471 46 A N -0.279 122.751 122.820 0.352 0.000 2.589 46 A HA 0.817 5.137 4.320 0.000 0.000 0.296 46 A C -1.230 176.650 177.584 0.492 0.000 1.062 46 A CA -0.576 51.696 52.037 0.391 0.000 0.686 46 A CB 1.448 20.645 19.000 0.328 0.000 1.282 46 A HN 0.288 nan 8.150 nan 0.000 0.404 47 I N 1.867 122.699 120.570 0.437 0.000 2.466 47 I HA 0.464 4.634 4.170 0.000 0.000 0.289 47 I C -0.282 175.952 176.117 0.195 0.000 1.026 47 I CA -0.231 61.278 61.300 0.347 0.000 1.078 47 I CB 2.013 40.227 38.000 0.357 0.000 1.249 47 I HN 0.784 nan 8.210 nan 0.000 0.429 48 M N 7.007 126.525 119.600 -0.137 0.000 2.336 48 M HA 0.553 5.033 4.480 0.000 0.000 0.342 48 M C -1.698 174.513 176.300 -0.148 0.000 1.128 48 M CA -0.535 54.600 55.300 -0.276 0.000 1.016 48 M CB 1.631 33.773 32.600 -0.763 0.000 1.665 48 M HN 0.506 nan 8.290 nan 0.000 0.445 49 L N 6.072 127.262 121.223 -0.054 0.000 2.322 49 L HA 0.610 4.950 4.340 0.000 0.000 0.281 49 L C -1.296 175.544 176.870 -0.051 0.000 1.014 49 L CA -0.689 54.147 54.840 -0.007 0.000 0.815 49 L CB 1.684 43.800 42.059 0.094 0.000 1.247 49 L HN 0.724 nan 8.230 nan 0.000 0.421 50 L N 3.025 124.221 121.223 -0.046 0.000 2.354 50 L HA 0.768 5.108 4.340 0.000 0.000 0.269 50 L C -0.315 176.542 176.870 -0.021 0.000 1.005 50 L CA -0.736 54.078 54.840 -0.043 0.000 0.819 50 L CB 2.085 44.113 42.059 -0.053 0.000 1.311 50 L HN 0.607 nan 8.230 nan 0.000 0.423 51 A N 1.001 123.810 122.820 -0.018 0.000 2.360 51 A HA 0.675 4.995 4.320 0.000 0.000 0.309 51 A C 0.565 178.142 177.584 -0.011 0.000 1.311 51 A CA -0.159 51.872 52.037 -0.010 0.000 0.805 51 A CB 1.255 20.250 19.000 -0.007 0.000 1.144 51 A HN 0.873 nan 8.150 nan 0.000 0.486 52 A N 1.805 124.620 122.820 -0.008 0.000 2.119 52 A HA 0.262 4.582 4.320 0.000 0.000 0.217 52 A C 1.685 179.265 177.584 -0.006 0.000 1.153 52 A CA 1.662 53.694 52.037 -0.008 0.000 0.692 52 A CB -0.116 18.881 19.000 -0.005 0.000 0.799 52 A HN 1.277 nan 8.150 nan 0.000 0.458 53 G N -0.889 107.908 108.800 -0.005 0.000 3.233 53 G HA2 0.162 4.122 3.960 0.000 0.000 0.234 53 G HA3 0.162 4.122 3.960 0.000 0.000 0.234 53 G C 0.126 175.023 174.900 -0.005 0.000 1.137 53 G CA -0.357 44.741 45.100 -0.004 0.000 0.763 53 G HN 0.321 nan 8.290 nan 0.000 0.549 54 N N 0.931 119.627 118.700 -0.006 0.000 2.515 54 N HA 0.284 5.024 4.740 0.000 0.000 0.279 54 N C -1.217 174.288 175.510 -0.008 0.000 1.164 54 N CA -2.054 50.991 53.050 -0.007 0.000 0.982 54 N CB 2.057 40.538 38.487 -0.009 0.000 1.170 54 N HN -0.133 nan 8.380 nan 0.000 0.474 55 P HA -0.126 nan 4.420 nan 0.000 0.218 55 P C -0.279 177.016 177.300 -0.010 0.000 1.148 55 P CA 1.253 64.349 63.100 -0.008 0.000 0.822 55 P CB 0.520 32.216 31.700 -0.007 0.000 0.784 56 E N 0.048 120.240 120.200 -0.012 0.000 2.346 56 E HA 0.197 4.547 4.350 0.000 0.000 0.239 56 E C -1.818 174.770 176.600 -0.019 0.000 0.943 56 E CA -2.253 54.137 56.400 -0.016 0.000 0.751 56 E CB 1.203 30.892 29.700 -0.017 0.000 1.241 56 E HN -0.024 nan 8.360 nan 0.000 0.423 57 P HA -0.042 nan 4.420 nan 0.000 0.223 57 P C 0.119 177.400 177.300 -0.032 0.000 1.151 57 P CA 0.360 63.447 63.100 -0.022 0.000 0.787 57 P CB 0.086 31.774 31.700 -0.019 0.000 0.788 58 A N -0.057 122.741 122.820 -0.038 0.000 2.520 58 A HA 0.199 4.519 4.320 0.000 0.000 0.245 58 A C 1.335 178.886 177.584 -0.056 0.000 1.072 58 A CA 0.046 52.050 52.037 -0.054 0.000 0.761 58 A CB 0.057 19.023 19.000 -0.057 0.000 1.004 58 A HN -0.033 nan 8.150 nan 0.000 0.499 59 V N 1.850 121.726 119.914 -0.063 0.000 2.599 59 V HA 0.518 4.638 4.120 0.000 0.000 0.237 59 V C 1.056 177.087 176.094 -0.106 0.000 1.081 59 V CA 1.572 63.837 62.300 -0.058 0.000 1.107 59 V CB -0.533 31.276 31.823 -0.023 0.000 0.808 59 V HN 1.368 nan 8.190 nan 0.000 0.486 60 A N -0.978 121.750 122.820 -0.154 0.000 2.597 60 A HA 0.660 4.980 4.320 0.000 0.000 0.292 60 A C -0.846 176.525 177.584 -0.355 0.000 1.057 60 A CA -0.273 51.577 52.037 -0.311 0.000 0.674 60 A CB 1.337 20.046 19.000 -0.485 0.000 1.278 60 A HN 0.070 nan 8.150 nan 0.000 0.416 61 T N 1.469 115.763 114.554 -0.434 0.000 2.840 61 T HA 0.595 4.945 4.350 0.000 0.000 0.287 61 T C -1.155 173.268 174.700 -0.461 0.000 0.991 61 T CA 0.077 61.989 62.100 -0.312 0.000 0.964 61 T CB 0.151 68.938 68.868 -0.137 0.000 0.954 61 T HN 0.351 nan 8.240 nan 0.000 0.438 62 F N 3.221 123.082 119.950 -0.148 0.000 2.391 62 F HA 0.399 4.926 4.527 0.000 0.000 0.359 62 F C 0.942 176.494 175.800 -0.413 0.000 1.122 62 F CA -0.909 56.889 58.000 -0.337 0.000 1.120 62 F CB 0.802 39.526 39.000 -0.460 0.000 1.142 62 F HN 0.383 nan 8.300 nan 0.000 0.483 63 N N 4.493 123.044 118.700 -0.248 0.000 2.444 63 N HA 0.287 5.027 4.740 0.000 0.000 0.262 63 N C -1.412 173.956 175.510 -0.237 0.000 0.974 63 N CA -0.362 52.595 53.050 -0.154 0.000 0.933 63 N CB 0.691 39.154 38.487 -0.041 0.000 1.137 63 N HN 0.331 nan 8.380 nan 0.000 0.498 64 F N 1.290 121.302 119.950 0.104 0.000 2.420 64 F HA 0.400 4.927 4.527 0.000 0.000 0.352 64 F C 1.533 177.364 175.800 0.053 0.000 1.108 64 F CA -0.357 57.689 58.000 0.076 0.000 1.162 64 F CB 1.252 40.290 39.000 0.063 0.000 1.118 64 F HN 0.354 nan 8.300 nan 0.000 0.510 65 G N 2.756 111.674 108.800 0.195 0.000 2.557 65 G HA2 0.388 4.348 3.960 0.000 0.000 0.302 65 G HA3 0.388 4.348 3.960 0.000 0.000 0.302 65 G C -1.930 173.037 174.900 0.112 0.000 1.311 65 G CA -1.295 43.878 45.100 0.121 0.000 1.030 65 G HN 0.412 nan 8.290 nan 0.000 0.509 66 P HA 0.019 nan 4.420 nan 0.000 0.222 66 P C 1.381 178.713 177.300 0.052 0.000 1.147 66 P CA 1.459 64.593 63.100 0.056 0.000 0.790 66 P CB 0.296 32.019 31.700 0.039 0.000 0.780 67 A N -1.030 121.825 122.820 0.059 0.000 2.275 67 A HA 0.485 4.806 4.320 0.000 0.000 0.212 67 A C 1.122 178.744 177.584 0.063 0.000 1.201 67 A CA 0.024 52.092 52.037 0.051 0.000 0.843 67 A CB -0.731 18.296 19.000 0.044 0.000 0.873 67 A HN 0.204 nan 8.150 nan 0.000 0.492 68 A N -0.312 122.564 122.820 0.094 0.000 2.477 68 A HA 0.532 4.852 4.320 0.000 0.000 0.246 68 A C 1.400 179.008 177.584 0.040 0.000 1.078 68 A CA 0.323 52.423 52.037 0.106 0.000 0.770 68 A CB 0.247 19.371 19.000 0.206 0.000 1.011 68 A HN 1.029 nan 8.150 nan 0.000 0.494 69 A N 2.090 124.922 122.820 0.020 0.000 2.016 69 A HA 0.329 4.649 4.320 0.000 0.000 0.217 69 A C 0.590 178.146 177.584 -0.047 0.000 1.162 69 A CA 1.621 53.652 52.037 -0.009 0.000 0.662 69 A CB -0.365 18.632 19.000 -0.006 0.000 0.812 69 A HN 1.017 nan 8.150 nan 0.000 0.450 70 D N -4.174 116.174 120.400 -0.086 0.000 2.713 70 D HA 0.425 5.065 4.640 0.000 0.000 0.306 70 D C -1.034 175.054 176.300 -0.353 0.000 1.299 70 D CA -0.647 53.252 54.000 -0.169 0.000 0.823 70 D CB 0.151 40.876 40.800 -0.126 0.000 1.353 70 D HN -0.167 nan 8.370 nan 0.000 0.447 71 Q N -0.397 119.092 119.800 -0.518 0.000 2.715 71 Q HA 0.351 4.691 4.340 0.000 0.000 0.399 71 Q C -0.781 174.822 176.000 -0.663 0.000 1.017 71 Q CA -0.255 54.867 55.803 -1.136 0.000 1.077 71 Q CB 0.798 28.931 28.738 -1.007 0.000 1.350 71 Q HN 0.283 nan 8.270 nan 0.000 0.421 72 R N 0.324 120.628 120.500 -0.327 0.000 2.532 72 R HA 0.858 5.198 4.340 0.000 0.000 0.295 72 R C -1.237 175.082 176.300 0.032 0.000 0.968 72 R CA -0.446 55.588 56.100 -0.110 0.000 0.916 72 R CB 0.982 31.233 30.300 -0.083 0.000 1.124 72 R HN 0.302 nan 8.270 nan 0.000 0.463 73 A N 2.307 125.081 122.820 -0.077 0.000 2.486 73 A HA 0.783 5.103 4.320 0.000 0.000 0.300 73 A C -1.681 175.735 177.584 -0.280 0.000 1.048 73 A CA -0.550 51.340 52.037 -0.245 0.000 0.696 73 A CB 1.948 20.486 19.000 -0.770 0.000 1.278 73 A HN 0.815 nan 8.150 nan 0.000 0.405 74 A N 0.616 123.339 122.820 -0.161 0.000 2.401 74 A HA 0.978 5.298 4.320 0.000 0.000 0.310 74 A C -0.223 177.364 177.584 0.005 0.000 1.075 74 A CA -0.036 51.952 52.037 -0.081 0.000 0.746 74 A CB 1.831 20.810 19.000 -0.034 0.000 1.277 74 A HN 1.765 nan 8.150 nan 0.000 0.425 75 T N 0.022 114.606 114.554 0.050 0.000 2.645 75 T HA 0.621 4.971 4.350 0.000 0.000 0.300 75 T C -1.402 173.338 174.700 0.067 0.000 1.210 75 T CA -0.609 61.552 62.100 0.102 0.000 1.034 75 T CB 1.104 70.102 68.868 0.218 0.000 1.537 75 T HN 0.718 nan 8.240 nan 0.000 0.492 76 R N 1.069 121.606 120.500 0.061 0.000 2.621 76 R HA 0.744 5.084 4.340 0.000 0.000 0.292 76 R C -0.562 175.761 176.300 0.038 0.000 0.969 76 R CA -0.761 55.363 56.100 0.040 0.000 0.887 76 R CB 1.721 32.038 30.300 0.028 0.000 1.180 76 R HN 0.703 nan 8.270 nan 0.000 0.450 77 I N -1.756 118.832 120.570 0.030 0.000 3.108 77 I HA 0.626 4.796 4.170 0.000 0.000 0.312 77 I C -0.857 175.268 176.117 0.013 0.000 1.095 77 I CA -1.517 59.797 61.300 0.023 0.000 1.000 77 I CB 2.307 40.325 38.000 0.029 0.000 1.229 77 I HN 0.371 nan 8.210 nan 0.000 0.454 78 R N 2.734 123.238 120.500 0.007 0.000 2.346 78 R HA 0.744 5.084 4.340 0.000 0.000 0.311 78 R C -1.346 174.955 176.300 0.002 0.000 0.983 78 R CA -0.605 55.496 56.100 0.003 0.000 0.880 78 R CB 1.770 32.069 30.300 -0.001 0.000 1.100 78 R HN 0.538 nan 8.270 nan 0.000 0.453 79 L N 2.015 123.239 121.223 0.002 0.000 2.376 79 L HA 0.402 4.742 4.340 0.000 0.000 0.275 79 L C 0.839 177.709 176.870 -0.000 0.000 0.987 79 L CA -0.549 54.292 54.840 0.001 0.000 0.828 79 L CB 2.042 44.103 42.059 0.002 0.000 1.249 79 L HN 0.822 nan 8.230 nan 0.000 0.409 80 A N 3.197 126.016 122.820 -0.002 0.000 2.015 80 A HA -0.013 4.307 4.320 0.000 0.000 0.219 80 A C 0.703 178.286 177.584 -0.001 0.000 1.163 80 A CA 1.243 53.279 52.037 -0.002 0.000 0.646 80 A CB 0.001 18.999 19.000 -0.003 0.000 0.806 80 A HN 0.796 nan 8.150 nan 0.000 0.448 81 Q N -3.062 116.738 119.800 -0.001 0.000 2.874 81 Q HA 0.170 4.510 4.340 0.000 0.000 0.303 81 Q C -1.312 174.688 176.000 0.000 0.000 0.876 81 Q CA -0.590 55.212 55.803 -0.000 0.000 0.765 81 Q CB -0.254 28.484 28.738 -0.001 0.000 1.478 81 Q HN 0.001 nan 8.270 nan 0.000 0.434 82 T N 2.556 117.111 114.554 0.000 0.000 2.905 82 T HA 0.207 4.557 4.350 0.000 0.000 0.299 82 T C -0.180 174.520 174.700 0.000 0.000 1.024 82 T CA 0.996 63.097 62.100 0.001 0.000 1.151 82 T CB -0.134 68.735 68.868 0.001 0.000 0.987 82 T HN 0.518 nan 8.240 nan 0.000 0.535 83 Q N 1.351 121.152 119.800 0.001 0.000 2.804 83 Q HA 0.418 4.758 4.340 0.000 0.000 0.302 83 Q C -2.166 173.834 176.000 0.001 0.000 0.885 83 Q CA -1.151 54.653 55.803 0.000 0.000 0.759 83 Q CB 0.959 29.697 28.738 -0.001 0.000 1.465 83 Q HN 0.288 nan 8.270 nan 0.000 0.432 84 D N 0.691 121.091 120.400 0.000 0.000 2.225 84 D HA 0.486 5.126 4.640 0.000 0.000 0.248 84 D C -0.858 175.442 176.300 -0.000 0.000 1.096 84 D CA -0.187 53.814 54.000 0.001 0.000 0.863 84 D CB 1.881 42.681 40.800 0.001 0.000 1.156 84 D HN 0.345 nan 8.370 nan 0.000 0.450 85 V N 3.574 123.489 119.914 0.001 0.000 2.472 85 V HA 0.434 4.554 4.120 0.000 0.000 0.290 85 V C 0.308 176.403 176.094 0.001 0.000 1.037 85 V CA -0.637 61.664 62.300 0.002 0.000 0.908 85 V CB 1.248 33.075 31.823 0.006 0.000 0.985 85 V HN 0.394 nan 8.190 nan 0.000 0.454 86 I N 3.620 124.187 120.570 -0.004 0.000 2.465 86 I HA 0.735 4.905 4.170 0.000 0.000 0.291 86 I C 0.088 176.197 176.117 -0.012 0.000 1.014 86 I CA -0.575 60.721 61.300 -0.008 0.000 1.093 86 I CB 1.962 39.953 38.000 -0.015 0.000 1.267 86 I HN 0.671 nan 8.210 nan 0.000 0.431 87 A N 7.645 130.463 122.820 -0.003 0.000 2.318 87 A HA 0.867 5.187 4.320 0.000 0.000 0.324 87 A C -0.931 176.653 177.584 -0.000 0.000 1.170 87 A CA -0.474 51.563 52.037 -0.000 0.000 0.810 87 A CB 0.873 19.887 19.000 0.023 0.000 1.198 87 A HN 0.681 nan 8.150 nan 0.000 0.484 88 L N 2.011 123.208 121.223 -0.044 0.000 2.333 88 L HA 0.739 5.079 4.340 0.000 0.000 0.280 88 L C 0.228 177.196 176.870 0.163 0.000 1.004 88 L CA -0.521 54.331 54.840 0.019 0.000 0.820 88 L CB 1.992 43.960 42.059 -0.151 0.000 1.247 88 L HN 0.781 nan 8.230 nan 0.000 0.416 89 A N 3.485 126.479 122.820 0.291 0.000 2.343 89 A HA 0.632 4.952 4.320 0.000 0.000 0.316 89 A C -0.877 176.902 177.584 0.325 0.000 1.104 89 A CA -0.642 51.591 52.037 0.326 0.000 0.768 89 A CB 1.511 20.620 19.000 0.182 0.000 1.213 89 A HN 0.681 nan 8.150 nan 0.000 0.456 90 K N 3.175 123.748 120.400 0.288 0.000 2.206 90 K HA 0.578 4.898 4.320 0.000 0.000 0.264 90 K C -0.476 176.147 176.600 0.038 0.000 0.967 90 K CA -0.641 55.660 56.287 0.023 0.000 0.844 90 K CB 0.701 33.005 32.500 -0.327 0.000 1.099 90 K HN 0.725 nan 8.250 nan 0.000 0.441 91 M N 2.258 121.861 119.600 0.004 0.000 2.494 91 M HA 0.265 4.745 4.480 0.000 0.000 0.300 91 M C 1.264 177.560 176.300 -0.007 0.000 1.189 91 M CA -0.281 55.025 55.300 0.010 0.000 0.982 91 M CB 0.812 33.416 32.600 0.006 0.000 1.534 91 M HN 0.832 nan 8.290 nan 0.000 0.488 92 A N 0.741 123.562 122.820 0.001 0.000 1.978 92 A HA -0.176 4.144 4.320 0.000 0.000 0.220 92 A C 1.232 178.807 177.584 -0.014 0.000 1.170 92 A CA 2.133 54.168 52.037 -0.003 0.000 0.636 92 A CB -0.901 18.101 19.000 0.002 0.000 0.810 92 A HN 0.876 nan 8.150 nan 0.000 0.448 93 D N -2.305 118.086 120.400 -0.015 0.000 2.349 93 D HA 0.263 4.903 4.640 0.000 0.000 0.224 93 D C 1.188 177.469 176.300 -0.030 0.000 1.029 93 D CA 1.015 55.004 54.000 -0.019 0.000 0.879 93 D CB -0.540 40.252 40.800 -0.013 0.000 0.906 93 D HN 0.787 nan 8.370 nan 0.000 0.528 94 G N 0.170 108.943 108.800 -0.046 0.000 2.195 94 G HA2 -0.295 3.665 3.960 0.000 0.000 0.246 94 G HA3 -0.295 3.665 3.960 0.000 0.000 0.246 94 G C 0.439 175.293 174.900 -0.076 0.000 0.984 94 G CA 0.382 45.437 45.100 -0.075 0.000 0.633 94 G HN 0.845 nan 8.290 nan 0.000 0.525 95 S N -0.557 115.117 115.700 -0.042 0.000 2.579 95 S HA 0.644 5.114 4.470 0.000 0.000 0.275 95 S C 0.074 174.664 174.600 -0.016 0.000 1.345 95 S CA 0.089 58.275 58.200 -0.024 0.000 1.031 95 S CB 2.413 65.610 63.200 -0.006 0.000 0.892 95 S HN 1.152 nan 8.310 nan 0.000 0.529 96 V N 2.226 122.149 119.914 0.015 0.000 2.656 96 V HA 0.654 4.774 4.120 0.000 0.000 0.307 96 V C -0.074 176.073 176.094 0.088 0.000 1.051 96 V CA -0.718 61.627 62.300 0.074 0.000 0.893 96 V CB 1.699 33.594 31.823 0.120 0.000 0.999 96 V HN 1.039 nan 8.190 nan 0.000 0.426 97 V N 1.664 121.644 119.914 0.110 0.000 2.815 97 V HA 0.799 4.919 4.120 0.000 0.000 0.314 97 V C -0.654 175.496 176.094 0.095 0.000 1.064 97 V CA -0.943 61.407 62.300 0.083 0.000 0.952 97 V CB 1.817 33.675 31.823 0.059 0.000 1.020 97 V HN 0.906 nan 8.190 nan 0.000 0.439 98 K N 1.995 122.434 120.400 0.065 0.000 2.371 98 K HA 0.892 5.212 4.320 0.000 0.000 0.251 98 K C -0.875 175.746 176.600 0.035 0.000 0.934 98 K CA -0.313 56.005 56.287 0.053 0.000 0.798 98 K CB 2.182 34.711 32.500 0.047 0.000 1.204 98 K HN 1.327 nan 8.250 nan 0.000 0.427 99 A N 2.866 125.702 122.820 0.027 0.000 2.454 99 A HA 0.562 4.882 4.320 0.000 0.000 0.302 99 A C -1.668 175.924 177.584 0.013 0.000 1.079 99 A CA -0.638 51.410 52.037 0.018 0.000 0.731 99 A CB 1.991 21.001 19.000 0.016 0.000 1.299 99 A HN 0.703 nan 8.150 nan 0.000 0.413 100 Q N 0.174 119.980 119.800 0.010 0.000 2.320 100 Q HA 0.637 4.977 4.340 0.000 0.000 0.272 100 Q C -1.504 174.500 176.000 0.005 0.000 1.023 100 Q CA -0.318 55.489 55.803 0.007 0.000 0.855 100 Q CB 2.363 31.105 28.738 0.007 0.000 1.367 100 Q HN 0.863 nan 8.270 nan 0.000 0.406 101 T N 1.208 115.765 114.554 0.004 0.000 2.894 101 T HA 0.512 4.862 4.350 0.000 0.000 0.309 101 T C -1.219 173.483 174.700 0.003 0.000 1.208 101 T CA -0.216 61.886 62.100 0.004 0.000 1.016 101 T CB 1.909 70.779 68.868 0.003 0.000 1.192 101 T HN 0.535 nan 8.240 nan 0.000 0.491 102 T N 2.685 117.240 114.554 0.003 0.000 2.806 102 T HA 0.575 4.925 4.350 0.000 0.000 0.290 102 T C -0.467 174.234 174.700 0.002 0.000 0.966 102 T CA -0.415 61.686 62.100 0.002 0.000 1.060 102 T CB 0.902 69.771 68.868 0.002 0.000 0.927 102 T HN 0.427 nan 8.240 nan 0.000 0.485 103 V N 4.643 124.559 119.914 0.002 0.000 2.409 103 V HA 0.350 4.470 4.120 0.000 0.000 0.291 103 V C 0.178 176.273 176.094 0.002 0.000 1.020 103 V CA -1.013 61.288 62.300 0.003 0.000 0.848 103 V CB 1.484 33.309 31.823 0.004 0.000 0.990 103 V HN 0.749 nan 8.190 nan 0.000 0.430 104 K N 3.309 123.710 120.400 0.002 0.000 2.249 104 K HA 0.628 4.948 4.320 0.000 0.000 0.280 104 K C -0.894 175.707 176.600 0.002 0.000 1.033 104 K CA -0.366 55.922 56.287 0.002 0.000 0.946 104 K CB 1.728 34.228 32.500 0.001 0.000 1.005 104 K HN 0.446 nan 8.250 nan 0.000 0.469 105 V N 2.799 122.713 119.914 0.001 0.000 2.540 105 V HA 0.120 4.240 4.120 0.000 0.000 0.302 105 V C 0.548 176.643 176.094 0.001 0.000 1.035 105 V CA -0.540 61.761 62.300 0.001 0.000 0.873 105 V CB 1.768 33.591 31.823 0.001 0.000 0.992 105 V HN 0.907 nan 8.190 nan 0.000 0.428 106 T N 4.143 118.697 114.554 0.001 0.000 2.967 106 T HA 0.334 4.684 4.350 0.000 0.000 0.238 106 T C 0.688 175.389 174.700 0.001 0.000 1.024 106 T CA 0.703 62.804 62.100 0.001 0.000 1.234 106 T CB 0.043 68.912 68.868 0.001 0.000 0.931 106 T HN 0.416 nan 8.240 nan 0.000 0.417 107 I N 2.373 122.944 120.570 0.001 0.000 2.396 107 I HA 0.345 4.515 4.170 0.000 0.000 0.289 107 I C 1.024 177.141 176.117 0.001 0.000 1.056 107 I CA -0.705 60.595 61.300 0.001 0.000 1.365 107 I CB 0.704 38.705 38.000 0.001 0.000 1.407 107 I HN 0.228 nan 8.210 nan 0.000 0.509 108 G N 3.820 112.621 108.800 0.000 0.000 2.441 108 G HA2 0.322 4.282 3.960 0.000 0.000 0.243 108 G HA3 0.322 4.282 3.960 0.000 0.000 0.243 108 G C 0.793 175.693 174.900 -0.000 0.000 1.281 108 G CA -0.355 44.745 45.100 -0.000 0.000 0.854 108 G HN 0.904 nan 8.290 nan 0.000 0.560 109 G N -0.237 108.563 108.800 -0.000 0.000 3.502 109 G HA2 0.329 4.289 3.960 0.000 0.000 0.267 109 G HA3 0.329 4.289 3.960 0.000 0.000 0.267 109 G C 0.338 175.237 174.900 -0.002 0.000 1.090 109 G CA -0.018 45.082 45.100 -0.000 0.000 0.795 109 G HN 0.684 nan 8.290 nan 0.000 0.535 201 S N 0.000 115.703 115.700 0.006 0.000 2.498 201 S HA 0.000 4.470 4.470 0.000 0.000 0.327 201 S CA 0.000 58.204 58.200 0.007 0.000 1.107 201 S CB 0.000 63.205 63.200 0.009 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517