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 3g2b_1_A DATA FIRST_RESID 3 DATA SEQUENCE TISRDSCPAL RAGVRLQHDR ARDQWVLLAP ERVVELDDIA LVVAQRYDGT DATA SEQUENCE QSLAQIAQTL AAEFDADASE IETDVIELTT TLHQKRLLRL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.696 174.700 -0.006 0.000 1.109 3 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 3 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 4 I N 2.898 123.464 120.570 -0.007 0.000 2.331 4 I HA 0.632 4.802 4.170 0.000 0.000 0.292 4 I C 0.867 176.981 176.117 -0.006 0.000 0.998 4 I CA -0.037 61.259 61.300 -0.007 0.000 1.267 4 I CB 0.845 38.840 38.000 -0.007 0.000 1.386 4 I HN 1.065 nan 8.210 nan 0.000 0.476 5 S N 6.648 122.345 115.700 -0.006 0.000 2.806 5 S HA 0.509 4.979 4.470 0.000 0.000 0.306 5 S C 0.901 175.497 174.600 -0.006 0.000 1.167 5 S CA -0.905 57.291 58.200 -0.006 0.000 0.847 5 S CB 1.873 65.070 63.200 -0.005 0.000 1.216 5 S HN 0.688 nan 8.310 nan 0.000 0.532 6 R N -0.061 120.435 120.500 -0.006 0.000 2.241 6 R HA -0.015 4.325 4.340 0.000 0.000 0.224 6 R C -0.163 176.133 176.300 -0.007 0.000 1.101 6 R CA 1.579 57.675 56.100 -0.007 0.000 0.995 6 R CB -0.735 29.561 30.300 -0.007 0.000 0.870 6 R HN 0.538 nan 8.270 nan 0.000 0.463 7 D N 0.894 121.290 120.400 -0.006 0.000 2.340 7 D HA 0.084 4.724 4.640 0.000 0.000 0.220 7 D C -0.195 176.101 176.300 -0.006 0.000 1.039 7 D CA 0.297 54.293 54.000 -0.006 0.000 0.866 7 D CB 0.412 41.209 40.800 -0.005 0.000 0.913 7 D HN 0.115 nan 8.370 nan 0.000 0.523 8 S N -0.002 115.694 115.700 -0.006 0.000 2.562 8 S HA 0.121 4.591 4.470 0.000 0.000 0.281 8 S C 0.356 174.953 174.600 -0.007 0.000 1.333 8 S CA -0.202 57.994 58.200 -0.006 0.000 1.052 8 S CB 1.080 64.276 63.200 -0.007 0.000 0.884 8 S HN 0.230 nan 8.310 nan 0.000 0.506 9 C N 4.660 123.957 119.300 -0.006 0.000 3.169 9 C HA 0.372 4.832 4.460 0.000 0.000 0.232 9 C C -1.772 173.215 174.990 -0.006 0.000 1.316 9 C CA -1.545 57.469 59.018 -0.006 0.000 1.545 9 C CB -1.234 26.503 27.740 -0.006 0.000 1.785 9 C HN 0.736 nan 8.230 nan 0.000 0.454 10 P HA 0.627 nan 4.420 nan 0.000 0.274 10 P C -0.464 176.833 177.300 -0.004 0.000 1.237 10 P CA 0.116 63.213 63.100 -0.005 0.000 0.793 10 P CB 0.684 32.380 31.700 -0.006 0.000 0.977 11 A N 1.071 123.889 122.820 -0.003 0.000 2.515 11 A HA 0.560 4.880 4.320 0.000 0.000 0.298 11 A C -0.843 176.742 177.584 0.001 0.000 1.059 11 A CA -0.825 51.211 52.037 -0.001 0.000 0.698 11 A CB 0.870 19.870 19.000 -0.000 0.000 1.289 11 A HN 0.504 nan 8.150 nan 0.000 0.404 12 L N 2.176 123.402 121.223 0.004 0.000 2.426 12 L HA 0.272 4.612 4.340 0.000 0.000 0.271 12 L C 0.995 177.869 176.870 0.007 0.000 1.169 12 L CA -0.213 54.631 54.840 0.007 0.000 0.836 12 L CB 0.445 42.511 42.059 0.012 0.000 1.112 12 L HN 0.780 nan 8.230 nan 0.000 0.465 13 R N 1.546 122.051 120.500 0.007 0.000 2.774 13 R HA 0.343 4.683 4.340 0.000 0.000 0.269 13 R C 0.097 176.402 176.300 0.009 0.000 1.068 13 R CA -0.521 55.583 56.100 0.006 0.000 1.180 13 R CB 0.420 30.723 30.300 0.005 0.000 1.077 13 R HN 0.749 nan 8.270 nan 0.000 0.513 14 A N 0.801 123.626 122.820 0.008 0.000 2.540 14 A HA 0.341 4.661 4.320 0.000 0.000 0.239 14 A C 1.306 178.896 177.584 0.010 0.000 1.061 14 A CA 0.784 52.826 52.037 0.009 0.000 0.758 14 A CB -0.440 18.564 19.000 0.007 0.000 0.991 14 A HN 0.902 nan 8.150 nan 0.000 0.502 15 G N 0.881 109.688 108.800 0.012 0.000 2.253 15 G HA2 -0.211 3.749 3.960 0.000 0.000 0.251 15 G HA3 -0.211 3.749 3.960 0.000 0.000 0.251 15 G C 0.306 175.216 174.900 0.016 0.000 0.998 15 G CA 0.177 45.285 45.100 0.013 0.000 0.621 15 G HN 1.521 nan 8.290 nan 0.000 0.524 16 V N 3.645 123.570 119.914 0.017 0.000 2.405 16 V HA 0.527 4.647 4.120 0.000 0.000 0.264 16 V C 0.869 176.980 176.094 0.029 0.000 1.048 16 V CA 0.421 62.734 62.300 0.022 0.000 0.966 16 V CB 0.492 32.327 31.823 0.019 0.000 1.015 16 V HN 0.697 nan 8.190 nan 0.000 0.477 17 R N 4.296 124.818 120.500 0.036 0.000 2.807 17 R HA 0.767 5.108 4.340 0.000 0.000 0.276 17 R C -1.226 175.117 176.300 0.072 0.000 0.979 17 R CA -1.104 55.025 56.100 0.049 0.000 0.928 17 R CB 1.846 32.172 30.300 0.043 0.000 1.191 17 R HN 0.446 nan 8.270 nan 0.000 0.471 18 L N 1.590 122.873 121.223 0.100 0.000 2.349 18 L HA 0.287 4.627 4.340 0.000 0.000 0.275 18 L C -0.549 176.429 176.870 0.179 0.000 1.115 18 L CA 0.457 55.397 54.840 0.166 0.000 0.820 18 L CB 1.139 43.319 42.059 0.201 0.000 1.135 18 L HN 0.823 nan 8.230 nan 0.000 0.445 19 Q N 3.784 123.686 119.800 0.171 0.000 2.331 19 Q HA 0.260 4.600 4.340 0.000 0.000 0.272 19 Q C -1.538 174.393 176.000 -0.114 0.000 1.062 19 Q CA -0.705 55.124 55.803 0.043 0.000 0.806 19 Q CB 1.179 29.915 28.738 -0.004 0.000 1.312 19 Q HN 0.831 nan 8.270 nan 0.000 0.431 20 H N 3.914 122.631 119.070 -0.588 0.000 2.820 20 H HA 0.104 4.660 4.556 -0.000 0.000 0.278 20 H C -0.948 174.025 175.328 -0.593 0.000 1.142 20 H CA -0.534 54.804 56.048 -1.184 0.000 1.346 20 H CB 0.847 29.701 29.762 -1.513 0.000 1.438 20 H HN 0.577 nan 8.280 nan 0.000 0.473 21 D N 5.411 125.587 120.400 -0.373 0.000 2.508 21 D HA -0.026 4.614 4.640 0.000 0.000 0.224 21 D C 1.417 177.485 176.300 -0.387 0.000 1.171 21 D CA -0.082 53.743 54.000 -0.292 0.000 1.006 21 D CB 0.095 40.809 40.800 -0.144 0.000 1.073 21 D HN 0.690 nan 8.370 nan 0.000 0.513 22 R N 2.651 122.775 120.500 -0.628 0.000 2.103 22 R HA -0.219 4.121 4.340 0.000 0.000 0.242 22 R C 1.808 177.949 176.300 -0.265 0.000 1.142 22 R CA 1.753 57.491 56.100 -0.603 0.000 0.960 22 R CB -0.015 29.928 30.300 -0.594 0.000 0.858 22 R HN 0.385 nan 8.270 nan 0.000 0.439 23 A N 0.772 123.472 122.820 -0.200 0.000 1.908 23 A HA -0.189 4.131 4.320 0.000 0.000 0.218 23 A C 2.169 179.703 177.584 -0.082 0.000 1.181 23 A CA 1.627 53.594 52.037 -0.117 0.000 0.627 23 A CB -0.452 18.491 19.000 -0.096 0.000 0.818 23 A HN 0.401 nan 8.150 nan 0.000 0.445 24 R N -0.892 119.557 120.500 -0.085 0.000 2.334 24 R HA 0.054 4.394 4.340 0.000 0.000 0.216 24 R C -0.216 176.072 176.300 -0.020 0.000 0.905 24 R CA 0.722 56.796 56.100 -0.044 0.000 1.064 24 R CB -0.040 30.238 30.300 -0.035 0.000 1.046 24 R HN 0.384 nan 8.270 nan 0.000 0.508 25 D N 1.455 121.835 120.400 -0.032 0.000 2.697 25 D HA -0.218 4.422 4.640 0.000 0.000 0.238 25 D C -1.254 175.099 176.300 0.088 0.000 1.152 25 D CA 1.554 55.576 54.000 0.036 0.000 0.666 25 D CB -0.687 40.143 40.800 0.049 0.000 1.037 25 D HN 0.700 nan 8.370 nan 0.000 0.423 26 Q N -1.426 118.412 119.800 0.064 0.000 2.482 26 Q HA 0.642 4.982 4.340 0.000 0.000 0.286 26 Q C -1.204 174.851 176.000 0.092 0.000 1.007 26 Q CA -1.171 54.713 55.803 0.135 0.000 0.801 26 Q CB 0.686 29.481 28.738 0.094 0.000 1.455 26 Q HN 0.144 nan 8.270 nan 0.000 0.398 27 W N 1.265 122.615 121.300 0.083 0.000 2.570 27 W HA 0.677 5.337 4.660 -0.000 0.000 0.337 27 W C -0.497 176.048 176.519 0.043 0.000 1.067 27 W CA -0.264 57.125 57.345 0.072 0.000 1.229 27 W CB 2.131 31.600 29.460 0.015 0.000 1.355 27 W HN 0.664 nan 8.180 nan 0.000 0.555 28 V N 0.317 120.372 119.914 0.235 0.000 3.181 28 V HA 0.667 4.787 4.120 0.000 0.000 0.308 28 V C -1.414 174.759 176.094 0.132 0.000 1.214 28 V CA -1.589 60.797 62.300 0.143 0.000 1.053 28 V CB 1.809 33.676 31.823 0.073 0.000 1.069 28 V HN 0.428 nan 8.190 nan 0.000 0.441 29 L N 2.512 123.788 121.223 0.089 0.000 2.322 29 L HA 0.555 4.895 4.340 0.000 0.000 0.281 29 L C -1.064 175.835 176.870 0.048 0.000 1.014 29 L CA -0.746 54.137 54.840 0.071 0.000 0.815 29 L CB 1.761 43.852 42.059 0.055 0.000 1.247 29 L HN 0.456 nan 8.230 nan 0.000 0.421 30 L N 3.440 124.688 121.223 0.042 0.000 2.265 30 L HA 0.538 4.878 4.340 0.000 0.000 0.289 30 L C 0.365 177.248 176.870 0.023 0.000 1.033 30 L CA -0.231 54.625 54.840 0.027 0.000 0.814 30 L CB 1.108 43.180 42.059 0.022 0.000 1.203 30 L HN 0.616 nan 8.230 nan 0.000 0.423 31 A N 6.871 129.702 122.820 0.018 0.000 2.301 31 A HA 0.776 5.096 4.320 0.000 0.000 0.298 31 A C -1.913 175.678 177.584 0.012 0.000 1.185 31 A CA -0.977 51.069 52.037 0.014 0.000 0.830 31 A CB 0.111 19.118 19.000 0.012 0.000 1.112 31 A HN 0.592 nan 8.150 nan 0.000 0.508 32 P HA 0.192 nan 4.420 nan 0.000 0.274 32 P C -0.395 176.910 177.300 0.008 0.000 1.237 32 P CA -0.309 62.797 63.100 0.009 0.000 0.793 32 P CB 0.587 32.292 31.700 0.009 0.000 0.977 33 E N 0.955 121.159 120.200 0.008 0.000 2.418 33 E HA 0.100 4.450 4.350 0.000 0.000 0.261 33 E C 0.199 176.804 176.600 0.008 0.000 1.070 33 E CA 0.258 56.663 56.400 0.008 0.000 0.931 33 E CB 0.470 30.174 29.700 0.008 0.000 0.954 33 E HN 0.325 nan 8.360 nan 0.000 0.439 34 R N 0.561 121.066 120.500 0.009 0.000 2.854 34 R HA 0.575 4.915 4.340 0.000 0.000 0.271 34 R C -1.233 175.074 176.300 0.011 0.000 0.996 34 R CA -0.884 55.222 56.100 0.009 0.000 0.961 34 R CB 1.868 32.173 30.300 0.009 0.000 1.182 34 R HN 0.215 nan 8.270 nan 0.000 0.479 35 V N 1.998 121.918 119.914 0.010 0.000 2.531 35 V HA 0.410 4.530 4.120 0.000 0.000 0.301 35 V C -0.789 175.311 176.094 0.012 0.000 1.034 35 V CA -0.768 61.538 62.300 0.011 0.000 0.865 35 V CB 1.975 33.804 31.823 0.009 0.000 0.995 35 V HN 0.423 nan 8.190 nan 0.000 0.424 36 V N 3.928 123.851 119.914 0.015 0.000 2.407 36 V HA 0.378 4.498 4.120 0.000 0.000 0.291 36 V C 0.091 176.194 176.094 0.014 0.000 1.018 36 V CA -0.661 61.649 62.300 0.016 0.000 0.842 36 V CB 1.701 33.538 31.823 0.023 0.000 0.996 36 V HN 0.974 nan 8.190 nan 0.000 0.426 37 E N 4.826 125.032 120.200 0.010 0.000 2.360 37 E HA 0.420 4.770 4.350 0.000 0.000 0.269 37 E C -1.324 175.278 176.600 0.004 0.000 1.022 37 E CA -0.287 56.117 56.400 0.006 0.000 0.887 37 E CB 0.799 30.500 29.700 0.003 0.000 0.990 37 E HN 0.579 nan 8.360 nan 0.000 0.426 38 L N 4.603 125.826 121.223 -0.001 0.000 2.356 38 L HA 0.394 4.734 4.340 0.000 0.000 0.277 38 L C -1.102 175.758 176.870 -0.017 0.000 0.996 38 L CA -0.927 53.908 54.840 -0.009 0.000 0.822 38 L CB 1.726 43.778 42.059 -0.011 0.000 1.256 38 L HN 0.643 nan 8.230 nan 0.000 0.413 39 D N 0.529 120.914 120.400 -0.025 0.000 2.575 39 D HA 0.534 5.175 4.640 0.000 0.000 0.236 39 D C -0.271 176.000 176.300 -0.047 0.000 1.075 39 D CA -0.528 53.455 54.000 -0.029 0.000 0.860 39 D CB 1.758 42.544 40.800 -0.022 0.000 1.475 39 D HN 0.408 nan 8.370 nan 0.000 0.474 40 D N 0.106 120.477 120.400 -0.049 0.000 3.771 40 D HA -0.310 4.330 4.640 0.000 0.000 0.145 40 D C 1.129 177.357 176.300 -0.119 0.000 0.892 40 D CA 1.287 55.243 54.000 -0.074 0.000 1.080 40 D CB -0.952 39.803 40.800 -0.075 0.000 0.498 40 D HN 0.485 nan 8.370 nan 0.000 0.499 41 I N 1.102 121.570 120.570 -0.170 0.000 2.454 41 I HA -0.114 4.056 4.170 0.000 0.000 0.254 41 I C 2.332 178.347 176.117 -0.169 0.000 1.156 41 I CA 2.132 63.291 61.300 -0.235 0.000 1.433 41 I CB -0.541 37.294 38.000 -0.275 0.000 1.082 41 I HN 0.421 nan 8.210 nan 0.000 0.432 42 A N -0.229 122.520 122.820 -0.118 0.000 1.972 42 A HA -0.189 4.131 4.320 0.000 0.000 0.219 42 A C 2.194 179.713 177.584 -0.107 0.000 1.169 42 A CA 1.686 53.664 52.037 -0.099 0.000 0.635 42 A CB -0.906 18.060 19.000 -0.056 0.000 0.810 42 A HN 0.466 nan 8.150 nan 0.000 0.446 43 L N 0.004 121.173 121.223 -0.088 0.000 2.046 43 L HA -0.104 4.236 4.340 0.000 0.000 0.208 43 L C 2.319 179.135 176.870 -0.091 0.000 1.077 43 L CA 2.048 56.846 54.840 -0.071 0.000 0.747 43 L CB -0.585 41.446 42.059 -0.046 0.000 0.896 43 L HN 0.146 nan 8.230 nan 0.000 0.432 44 V N -1.225 118.627 119.914 -0.103 0.000 2.358 44 V HA -0.232 3.888 4.120 0.000 0.000 0.246 44 V C 2.527 178.526 176.094 -0.158 0.000 1.047 44 V CA 1.518 63.763 62.300 -0.091 0.000 1.035 44 V CB -0.599 31.180 31.823 -0.073 0.000 0.658 44 V HN 0.342 nan 8.190 nan 0.000 0.452 45 V N 0.622 120.402 119.914 -0.224 0.000 2.287 45 V HA -0.285 3.835 4.120 0.000 0.000 0.248 45 V C 2.772 178.452 176.094 -0.691 0.000 1.053 45 V CA 2.134 64.209 62.300 -0.375 0.000 1.027 45 V CB -1.239 30.389 31.823 -0.325 0.000 0.646 45 V HN 0.559 nan 8.190 nan 0.000 0.447 46 A N -0.776 121.734 122.820 -0.517 0.000 1.940 46 A HA -0.289 4.031 4.320 0.000 0.000 0.219 46 A C 2.264 179.695 177.584 -0.254 0.000 1.176 46 A CA 2.014 53.783 52.037 -0.447 0.000 0.631 46 A CB -0.513 18.415 19.000 -0.120 0.000 0.814 46 A HN 0.534 nan 8.150 nan 0.000 0.446 47 Q N -0.618 119.077 119.800 -0.175 0.000 2.172 47 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 47 Q C 1.732 177.693 176.000 -0.065 0.000 0.964 47 Q CA 0.825 56.583 55.803 -0.074 0.000 0.855 47 Q CB -0.151 28.560 28.738 -0.045 0.000 0.918 47 Q HN 0.502 nan 8.270 nan 0.000 0.444 48 R N -0.471 119.947 120.500 -0.136 0.000 2.236 48 R HA 0.033 4.373 4.340 0.000 0.000 0.208 48 R C 0.318 176.628 176.300 0.016 0.000 1.036 48 R CA 0.055 56.114 56.100 -0.069 0.000 1.001 48 R CB -0.531 29.720 30.300 -0.082 0.000 0.896 48 R HN 0.331 nan 8.270 nan 0.000 0.464 49 Y N 1.950 122.255 120.300 0.008 0.000 2.712 49 Y HA -0.131 4.419 4.550 0.001 0.000 0.333 49 Y C 1.008 176.911 175.900 0.005 0.000 1.225 49 Y CA 0.080 58.182 58.100 0.004 0.000 1.499 49 Y CB 0.467 38.929 38.460 0.003 0.000 1.288 49 Y HN 0.184 nan 8.280 nan 0.000 0.575 50 D N 0.258 120.759 120.400 0.169 0.000 2.615 50 D HA 0.113 4.753 4.640 0.000 0.000 0.274 50 D C 1.066 177.397 176.300 0.051 0.000 1.512 50 D CA 0.207 54.260 54.000 0.089 0.000 0.803 50 D CB -0.015 40.824 40.800 0.065 0.000 1.182 50 D HN 0.731 nan 8.370 nan 0.000 0.473 51 G N -0.184 108.638 108.800 0.036 0.000 2.187 51 G HA2 -0.361 3.599 3.960 0.000 0.000 0.261 51 G HA3 -0.361 3.599 3.960 0.000 0.000 0.261 51 G C 0.788 175.691 174.900 0.004 0.000 1.000 51 G CA 1.399 46.498 45.100 -0.001 0.000 0.718 51 G HN 0.482 nan 8.290 nan 0.000 0.519 52 T N -1.155 113.411 114.554 0.020 0.000 3.358 52 T HA 0.182 4.532 4.350 0.000 0.000 0.263 52 T C 0.763 175.476 174.700 0.022 0.000 0.998 52 T CA 0.137 62.247 62.100 0.016 0.000 1.130 52 T CB 0.206 69.086 68.868 0.019 0.000 1.165 52 T HN 0.253 nan 8.240 nan 0.000 0.426 53 Q N 3.176 122.999 119.800 0.038 0.000 2.361 53 Q HA 0.328 4.668 4.340 0.000 0.000 0.276 53 Q C 0.337 176.364 176.000 0.046 0.000 1.022 53 Q CA 0.061 55.890 55.803 0.043 0.000 0.898 53 Q CB 0.863 29.634 28.738 0.055 0.000 1.246 53 Q HN 0.584 nan 8.270 nan 0.000 0.410 54 S N 1.241 116.962 115.700 0.035 0.000 2.669 54 S HA 0.328 4.798 4.470 0.000 0.000 0.270 54 S C 1.357 175.987 174.600 0.050 0.000 1.225 54 S CA -0.802 57.416 58.200 0.030 0.000 0.991 54 S CB 0.656 63.866 63.200 0.015 0.000 0.987 54 S HN 0.616 nan 8.310 nan 0.000 0.552 55 L N 0.695 121.948 121.223 0.049 0.000 2.131 55 L HA -0.069 4.271 4.340 0.000 0.000 0.210 55 L C 3.016 179.911 176.870 0.042 0.000 1.092 55 L CA 1.464 56.343 54.840 0.065 0.000 0.759 55 L CB -1.196 40.898 42.059 0.057 0.000 0.903 55 L HN 0.931 nan 8.230 nan 0.000 0.435 56 A N -0.119 122.718 122.820 0.029 0.000 1.877 56 A HA -0.248 4.072 4.320 0.000 0.000 0.216 56 A C 2.246 179.844 177.584 0.024 0.000 1.186 56 A CA 1.571 53.621 52.037 0.022 0.000 0.620 56 A CB -0.445 18.565 19.000 0.016 0.000 0.822 56 A HN 0.460 nan 8.150 nan 0.000 0.443 57 Q N -0.614 119.202 119.800 0.027 0.000 2.079 57 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 57 Q C 2.050 178.069 176.000 0.032 0.000 0.974 57 Q CA 1.445 57.264 55.803 0.028 0.000 0.840 57 Q CB -0.302 28.452 28.738 0.028 0.000 0.898 57 Q HN 0.738 nan 8.270 nan 0.000 0.430 58 I N 0.582 121.176 120.570 0.039 0.000 2.226 58 I HA -0.286 3.884 4.170 0.000 0.000 0.245 58 I C 2.395 178.528 176.117 0.026 0.000 1.100 58 I CA 0.999 62.319 61.300 0.034 0.000 1.374 58 I CB -0.370 37.655 38.000 0.041 0.000 1.057 58 I HN 0.174 nan 8.210 nan 0.000 0.413 59 A N 0.254 123.088 122.820 0.024 0.000 1.898 59 A HA -0.278 4.042 4.320 0.000 0.000 0.216 59 A C 2.229 179.831 177.584 0.028 0.000 1.181 59 A CA 1.925 53.973 52.037 0.018 0.000 0.620 59 A CB -0.622 18.386 19.000 0.015 0.000 0.819 59 A HN 0.449 nan 8.150 nan 0.000 0.442 60 Q N -0.113 119.704 119.800 0.029 0.000 2.084 60 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 60 Q C 1.922 177.946 176.000 0.041 0.000 0.978 60 Q CA 2.756 58.577 55.803 0.031 0.000 0.844 60 Q CB -1.065 27.688 28.738 0.024 0.000 0.898 60 Q HN 0.515 nan 8.270 nan 0.000 0.426 61 T N 1.143 115.722 114.554 0.043 0.000 2.674 61 T HA -0.093 4.257 4.350 0.000 0.000 0.265 61 T C 1.721 176.474 174.700 0.089 0.000 1.039 61 T CA 1.551 63.681 62.100 0.051 0.000 1.150 61 T CB -0.338 68.557 68.868 0.045 0.000 0.864 61 T HN 0.246 nan 8.240 nan 0.000 0.427 62 L N 0.720 122.008 121.223 0.108 0.000 2.046 62 L HA -0.086 4.254 4.340 0.000 0.000 0.208 62 L C 3.071 180.092 176.870 0.251 0.000 1.077 62 L CA 1.232 56.197 54.840 0.209 0.000 0.747 62 L CB -0.750 41.360 42.059 0.084 0.000 0.896 62 L HN 0.256 nan 8.230 nan 0.000 0.432 63 A N 0.109 123.005 122.820 0.126 0.000 1.933 63 A HA -0.146 4.174 4.320 0.000 0.000 0.218 63 A C 2.534 180.187 177.584 0.115 0.000 1.175 63 A CA 1.711 53.815 52.037 0.112 0.000 0.628 63 A CB -0.590 18.445 19.000 0.057 0.000 0.814 63 A HN 0.404 nan 8.150 nan 0.000 0.444 64 A N -0.140 122.730 122.820 0.084 0.000 1.898 64 A HA -0.141 4.179 4.320 0.000 0.000 0.216 64 A C 1.915 179.515 177.584 0.028 0.000 1.181 64 A CA 1.529 53.594 52.037 0.047 0.000 0.620 64 A CB -0.496 18.520 19.000 0.028 0.000 0.819 64 A HN 0.628 nan 8.150 nan 0.000 0.442 65 E N -1.228 118.994 120.200 0.037 0.000 2.110 65 E HA -0.135 4.215 4.350 0.000 0.000 0.193 65 E C 0.823 177.262 176.600 -0.268 0.000 0.988 65 E CA 1.123 57.453 56.400 -0.115 0.000 0.804 65 E CB -0.206 29.410 29.700 -0.139 0.000 0.745 65 E HN 0.736 nan 8.360 nan 0.000 0.458 66 F N 0.845 120.790 119.950 -0.009 0.000 2.660 66 F HA 0.097 4.624 4.527 0.000 0.000 0.302 66 F C -0.030 175.767 175.800 -0.006 0.000 1.103 66 F CA -0.139 57.856 58.000 -0.008 0.000 1.340 66 F CB 0.387 39.381 39.000 -0.010 0.000 1.048 66 F HN -0.193 nan 8.300 nan 0.000 0.551 67 D N 0.926 121.385 120.400 0.098 0.000 2.701 67 D HA -0.197 4.443 4.640 0.000 0.000 0.235 67 D C 0.309 176.657 176.300 0.080 0.000 1.155 67 D CA 0.823 54.861 54.000 0.063 0.000 0.649 67 D CB -0.869 39.951 40.800 0.033 0.000 1.050 67 D HN 0.341 nan 8.370 nan 0.000 0.425 68 A N 0.130 123.010 122.820 0.100 0.000 2.313 68 A HA 0.523 4.843 4.320 0.000 0.000 0.323 68 A C -0.207 177.405 177.584 0.046 0.000 1.133 68 A CA -0.646 51.433 52.037 0.071 0.000 0.847 68 A CB 1.383 20.427 19.000 0.073 0.000 1.308 68 A HN 0.049 nan 8.150 nan 0.000 0.475 69 D N 0.403 120.820 120.400 0.029 0.000 2.371 69 D HA 0.444 5.084 4.640 0.000 0.000 0.256 69 D C 1.133 177.444 176.300 0.018 0.000 1.193 69 D CA 0.624 54.637 54.000 0.021 0.000 0.881 69 D CB 1.118 41.926 40.800 0.013 0.000 1.143 69 D HN 0.557 nan 8.370 nan 0.000 0.473 70 A N 3.183 126.015 122.820 0.020 0.000 1.933 70 A HA -0.167 4.153 4.320 0.000 0.000 0.218 70 A C 2.184 179.774 177.584 0.011 0.000 1.175 70 A CA 1.647 53.695 52.037 0.018 0.000 0.628 70 A CB -0.729 18.282 19.000 0.019 0.000 0.814 70 A HN 0.580 nan 8.150 nan 0.000 0.444 71 S N -0.526 115.179 115.700 0.009 0.000 2.356 71 S HA -0.207 4.263 4.470 0.000 0.000 0.223 71 S C 1.909 176.511 174.600 0.004 0.000 1.032 71 S CA 1.743 59.947 58.200 0.007 0.000 1.005 71 S CB -0.358 62.846 63.200 0.006 0.000 0.867 71 S HN 0.669 nan 8.310 nan 0.000 0.449 72 E N 0.358 120.560 120.200 0.002 0.000 2.051 72 E HA -0.106 4.244 4.350 0.000 0.000 0.192 72 E C 2.097 178.692 176.600 -0.009 0.000 0.991 72 E CA 1.355 57.753 56.400 -0.003 0.000 0.799 72 E CB -0.180 29.517 29.700 -0.003 0.000 0.748 72 E HN 0.446 nan 8.360 nan 0.000 0.449 73 I N 1.329 121.893 120.570 -0.010 0.000 2.286 73 I HA -0.227 3.943 4.170 0.000 0.000 0.248 73 I C 2.436 178.545 176.117 -0.013 0.000 1.115 73 I CA 1.346 62.634 61.300 -0.021 0.000 1.392 73 I CB -1.018 36.971 38.000 -0.018 0.000 1.065 73 I HN 0.206 nan 8.210 nan 0.000 0.418 74 E N 0.672 120.871 120.200 -0.001 0.000 2.077 74 E HA -0.203 4.147 4.350 0.000 0.000 0.193 74 E C 2.073 178.676 176.600 0.005 0.000 0.989 74 E CA 1.897 58.300 56.400 0.005 0.000 0.800 74 E CB 0.122 29.827 29.700 0.009 0.000 0.746 74 E HN 0.356 nan 8.360 nan 0.000 0.452 75 T N 0.906 115.461 114.554 0.002 0.000 2.684 75 T HA -0.154 4.196 4.350 0.000 0.000 0.267 75 T C 1.155 175.856 174.700 0.001 0.000 1.036 75 T CA 1.568 63.670 62.100 0.003 0.000 1.148 75 T CB -0.362 68.506 68.868 0.001 0.000 0.863 75 T HN 0.221 nan 8.240 nan 0.000 0.436 76 D N 0.533 120.928 120.400 -0.008 0.000 2.117 76 D HA -0.049 4.591 4.640 0.000 0.000 0.197 76 D C 2.198 178.494 176.300 -0.007 0.000 0.987 76 D CA 0.544 54.535 54.000 -0.014 0.000 0.829 76 D CB -0.527 40.252 40.800 -0.034 0.000 0.961 76 D HN 0.182 nan 8.370 nan 0.000 0.460 77 V N 0.861 120.772 119.914 -0.004 0.000 2.343 77 V HA -0.200 3.920 4.120 0.000 0.000 0.247 77 V C 2.422 178.544 176.094 0.046 0.000 1.051 77 V CA 1.124 63.432 62.300 0.014 0.000 1.036 77 V CB -0.326 31.507 31.823 0.016 0.000 0.654 77 V HN 0.222 nan 8.190 nan 0.000 0.451 78 I N -0.027 120.563 120.570 0.034 0.000 2.252 78 I HA -0.247 3.923 4.170 0.000 0.000 0.245 78 I C 2.605 178.745 176.117 0.039 0.000 1.102 78 I CA 1.890 63.212 61.300 0.036 0.000 1.385 78 I CB -0.379 37.635 38.000 0.022 0.000 1.064 78 I HN 0.446 nan 8.210 nan 0.000 0.414 79 E N 1.366 121.583 120.200 0.029 0.000 2.058 79 E HA -0.287 4.063 4.350 0.000 0.000 0.194 79 E C 2.279 178.903 176.600 0.040 0.000 0.997 79 E CA 1.473 57.890 56.400 0.028 0.000 0.801 79 E CB -0.077 29.632 29.700 0.015 0.000 0.746 79 E HN 0.339 nan 8.360 nan 0.000 0.450 80 L N 0.996 122.244 121.223 0.043 0.000 2.017 80 L HA -0.144 4.196 4.340 0.000 0.000 0.208 80 L C 2.321 179.253 176.870 0.103 0.000 1.073 80 L CA 2.400 57.275 54.840 0.059 0.000 0.745 80 L CB -0.886 41.200 42.059 0.044 0.000 0.894 80 L HN 0.108 nan 8.230 nan 0.000 0.432 81 T N -1.041 113.592 114.554 0.131 0.000 2.788 81 T HA -0.168 4.183 4.350 0.000 0.000 0.268 81 T C 1.730 176.488 174.700 0.097 0.000 1.044 81 T CA 1.838 64.023 62.100 0.143 0.000 1.139 81 T CB -0.564 68.375 68.868 0.119 0.000 0.867 81 T HN 0.467 nan 8.240 nan 0.000 0.454 82 T N 1.811 116.414 114.554 0.083 0.000 2.708 82 T HA -0.117 4.233 4.350 0.000 0.000 0.266 82 T C 2.306 177.065 174.700 0.098 0.000 1.037 82 T CA 1.658 63.816 62.100 0.096 0.000 1.146 82 T CB -0.678 68.230 68.868 0.066 0.000 0.865 82 T HN 0.401 nan 8.240 nan 0.000 0.435 83 T N 2.458 117.055 114.554 0.071 0.000 2.708 83 T HA 0.044 4.394 4.350 0.000 0.000 0.266 83 T C 1.970 176.707 174.700 0.061 0.000 1.037 83 T CA 0.890 63.022 62.100 0.053 0.000 1.146 83 T CB -0.428 68.465 68.868 0.042 0.000 0.865 83 T HN 0.262 nan 8.240 nan 0.000 0.435 84 L N 0.026 121.301 121.223 0.088 0.000 2.141 84 L HA -0.096 4.244 4.340 0.000 0.000 0.209 84 L C 2.580 179.508 176.870 0.097 0.000 1.094 84 L CA 1.355 56.249 54.840 0.090 0.000 0.763 84 L CB -0.686 41.449 42.059 0.128 0.000 0.908 84 L HN 0.479 nan 8.230 nan 0.000 0.437 85 H N 0.379 119.444 119.070 -0.008 0.000 2.357 85 H HA -0.146 4.409 4.556 -0.000 0.000 0.301 85 H C 2.154 177.474 175.328 -0.013 0.000 1.082 85 H CA 1.374 57.407 56.048 -0.026 0.000 1.342 85 H CB 0.334 30.076 29.762 -0.032 0.000 1.389 85 H HN 0.427 nan 8.280 nan 0.000 0.511 86 Q N 0.559 120.317 119.800 -0.070 0.000 2.181 86 Q HA -0.119 4.221 4.340 0.000 0.000 0.205 86 Q C 1.713 177.655 176.000 -0.097 0.000 0.980 86 Q CA 1.164 56.889 55.803 -0.130 0.000 0.862 86 Q CB 0.083 28.793 28.738 -0.048 0.000 0.905 86 Q HN 0.408 nan 8.270 nan 0.000 0.429 87 K N 0.461 120.836 120.400 -0.042 0.000 2.505 87 K HA 0.058 4.378 4.320 0.000 0.000 0.192 87 K C -0.344 176.241 176.600 -0.026 0.000 1.025 87 K CA -0.031 56.242 56.287 -0.024 0.000 1.086 87 K CB 0.390 32.892 32.500 0.004 0.000 0.840 87 K HN 0.089 nan 8.250 nan 0.000 0.514 88 R N -0.093 120.375 120.500 -0.052 0.000 3.531 88 R HA -0.187 4.153 4.340 0.000 0.000 0.280 88 R C 0.257 176.561 176.300 0.006 0.000 1.130 88 R CA 0.590 56.669 56.100 -0.036 0.000 0.757 88 R CB -2.814 27.465 30.300 -0.036 0.000 1.218 88 R HN 0.306 nan 8.270 nan 0.000 0.454 89 L N -0.386 120.853 121.223 0.026 0.000 2.616 89 L HA 0.297 4.637 4.340 0.000 0.000 0.229 89 L C 0.840 177.725 176.870 0.025 0.000 1.110 89 L CA 0.290 55.149 54.840 0.031 0.000 0.884 89 L CB 0.226 42.311 42.059 0.044 0.000 1.115 89 L HN 0.047 nan 8.230 nan 0.000 0.481 90 L N -0.369 120.873 121.223 0.032 0.000 2.319 90 L HA 0.540 4.880 4.340 0.000 0.000 0.267 90 L C -0.213 176.651 176.870 -0.010 0.000 1.011 90 L CA -0.664 54.160 54.840 -0.027 0.000 0.818 90 L CB 2.184 44.178 42.059 -0.109 0.000 1.316 90 L HN -0.036 nan 8.230 nan 0.000 0.432 91 R N 1.762 122.225 120.500 -0.061 0.000 2.343 91 R HA 0.710 5.050 4.340 0.000 0.000 0.320 91 R C -1.335 174.909 176.300 -0.093 0.000 0.956 91 R CA -0.448 55.625 56.100 -0.046 0.000 0.836 91 R CB 1.042 31.322 30.300 -0.033 0.000 1.151 91 R HN 0.598 nan 8.270 nan 0.000 0.450 92 L N 0.000 121.171 121.223 -0.087 0.000 2.949 92 L HA 0.000 4.340 4.340 0.000 0.000 0.249 92 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 92 L CB 0.000 41.956 42.059 -0.171 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502