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 1thx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKGVITITDA EFESEVLKAE QPVLVYFWAS WCGPCQLMSP LINLAANTYS DATA SEQUENCE DRLKVVKLEI DPNPTTVKKY KVEGVPALRL VKGEQILDST EGVISKDKLL DATA SEQUENCE SFLDTHLN 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 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 K N 1.014 121.415 120.400 0.001 0.000 2.167 2 K HA -0.057 nan 4.320 nan 0.000 0.203 2 K C -0.184 176.414 176.600 -0.004 0.000 1.052 2 K CA 0.374 56.660 56.287 -0.002 0.000 0.956 2 K CB 0.087 32.582 32.500 -0.008 0.000 0.735 2 K HN 0.157 8.406 8.250 -0.002 0.000 0.451 3 G N -4.246 104.550 108.800 -0.006 0.000 3.243 3 G HA2 0.249 nan 3.960 nan 0.000 0.248 3 G HA3 0.249 nan 3.960 nan 0.000 0.248 3 G C -1.809 173.085 174.900 -0.010 0.000 1.267 3 G CA -1.045 44.048 45.100 -0.011 0.000 0.906 3 G HN -0.870 7.400 8.290 -0.004 0.017 0.592 4 V N -0.344 119.559 119.914 -0.018 0.000 2.439 4 V HA 0.412 nan 4.120 nan 0.000 0.282 4 V C -0.182 175.907 176.094 -0.007 0.000 1.039 4 V CA -0.261 62.031 62.300 -0.014 0.000 0.913 4 V CB 0.199 32.006 31.823 -0.027 0.000 0.983 4 V HN 0.048 8.222 8.190 -0.026 0.000 0.460 5 I N 7.750 128.321 120.570 0.003 0.000 2.377 5 I HA 0.227 nan 4.170 nan 0.000 0.293 5 I C -0.776 175.357 176.117 0.027 0.000 0.987 5 I CA -1.420 59.886 61.300 0.010 0.000 1.185 5 I CB 2.415 40.418 38.000 0.006 0.000 1.341 5 I HN 0.444 8.656 8.210 0.003 0.000 0.455 6 T N 8.405 122.983 114.554 0.040 0.000 2.743 6 T HA 0.413 nan 4.350 nan 0.000 0.293 6 T C -0.732 174.009 174.700 0.069 0.000 0.945 6 T CA 0.277 62.423 62.100 0.076 0.000 1.030 6 T CB -0.339 68.590 68.868 0.101 0.000 0.912 6 T HN 0.292 8.551 8.240 0.032 0.000 0.483 7 I N 2.476 123.091 120.570 0.075 0.000 3.133 7 I HA 0.852 nan 4.170 nan 0.000 0.311 7 I C -1.800 174.368 176.117 0.087 0.000 1.072 7 I CA -2.710 58.636 61.300 0.077 0.000 1.015 7 I CB 3.679 41.731 38.000 0.087 0.000 1.233 7 I HN 0.315 8.572 8.210 0.079 0.000 0.473 8 T N -5.915 108.697 114.554 0.095 0.000 2.888 8 T HA 0.389 nan 4.350 nan 0.000 0.288 8 T C 1.161 175.937 174.700 0.127 0.000 1.063 8 T CA -1.730 60.422 62.100 0.086 0.000 1.010 8 T CB 3.283 72.187 68.868 0.061 0.000 1.214 8 T HN -0.478 7.973 8.240 0.098 -0.152 0.533 9 D N 3.270 123.728 120.400 0.096 0.000 2.133 9 D HA -0.332 nan 4.640 nan 0.000 0.195 9 D C 1.883 178.267 176.300 0.140 0.000 0.997 9 D CA 3.747 57.811 54.000 0.107 0.000 0.840 9 D CB -0.295 40.535 40.800 0.051 0.000 0.947 9 D HN 0.416 9.111 8.370 0.064 -0.286 0.452 10 A N -1.827 121.052 122.820 0.098 0.000 2.019 10 A HA -0.167 nan 4.320 nan 0.000 0.219 10 A C 1.018 178.659 177.584 0.095 0.000 1.164 10 A CA 2.418 54.506 52.037 0.084 0.000 0.644 10 A CB -0.411 18.624 19.000 0.057 0.000 0.805 10 A HN 0.367 8.555 8.150 0.078 0.009 0.449 11 E N -3.993 116.275 120.200 0.113 0.000 2.498 11 E HA 0.200 nan 4.350 nan 0.000 0.203 11 E C 0.908 177.566 176.600 0.097 0.000 1.013 11 E CA -0.126 56.326 56.400 0.086 0.000 0.927 11 E CB 0.366 30.104 29.700 0.063 0.000 1.012 11 E HN -0.504 7.776 8.360 0.127 0.156 0.482 12 F N 2.116 122.090 119.950 0.040 0.000 2.095 12 F HA -0.489 nan 4.527 nan 0.000 0.298 12 F C 0.885 176.718 175.800 0.057 0.000 1.104 12 F CA 4.521 62.555 58.000 0.056 0.000 1.232 12 F CB 0.430 39.483 39.000 0.089 0.000 0.987 12 F HN -0.501 7.812 8.300 0.304 0.170 0.475 13 E N -1.322 118.907 120.200 0.048 0.000 2.051 13 E HA -0.468 nan 4.350 nan 0.000 0.192 13 E C 1.690 178.229 176.600 -0.103 0.000 0.991 13 E CA 3.778 60.160 56.400 -0.032 0.000 0.799 13 E CB -0.525 29.215 29.700 0.066 0.000 0.748 13 E HN 0.339 8.813 8.360 0.191 0.000 0.449 14 S N -2.062 113.602 115.700 -0.060 0.000 2.387 14 S HA -0.173 nan 4.470 nan 0.000 0.226 14 S C 2.157 176.702 174.600 -0.092 0.000 1.026 14 S CA 2.592 60.757 58.200 -0.058 0.000 0.972 14 S CB -0.068 63.118 63.200 -0.024 0.000 0.814 14 S HN 0.035 8.332 8.310 -0.021 0.000 0.477 15 E N -0.278 119.852 120.200 -0.117 0.000 2.158 15 E HA 0.006 nan 4.350 nan 0.000 0.191 15 E C 1.799 178.279 176.600 -0.199 0.000 0.982 15 E CA 1.878 58.204 56.400 -0.124 0.000 0.823 15 E CB 0.579 30.229 29.700 -0.084 0.000 0.766 15 E HN -0.171 8.126 8.360 -0.104 0.000 0.468 16 V N -0.494 119.195 119.914 -0.375 0.000 2.870 16 V HA 0.007 nan 4.120 nan 0.000 0.232 16 V C 2.351 178.250 176.094 -0.325 0.000 1.161 16 V CA 2.715 64.749 62.300 -0.444 0.000 1.204 16 V CB 0.532 31.828 31.823 -0.879 0.000 1.003 16 V HN 0.187 8.108 8.190 -0.448 0.000 0.499 17 L N -0.709 120.286 121.223 -0.381 0.000 2.079 17 L HA -0.384 nan 4.340 nan 0.000 0.210 17 L C 1.402 178.222 176.870 -0.085 0.000 1.081 17 L CA 3.142 57.894 54.840 -0.147 0.000 0.752 17 L CB -0.072 41.950 42.059 -0.063 0.000 0.896 17 L HN -0.655 7.211 8.230 -0.607 0.000 0.433 18 K N -5.751 114.591 120.400 -0.096 0.000 2.410 18 K HA 0.009 nan 4.320 nan 0.000 0.200 18 K C -0.610 175.957 176.600 -0.055 0.000 1.023 18 K CA -0.561 55.692 56.287 -0.056 0.000 1.149 18 K CB 0.143 32.618 32.500 -0.043 0.000 0.859 18 K HN -0.512 7.646 8.250 -0.134 0.011 0.514 19 A N 0.827 123.603 122.820 -0.072 0.000 2.366 19 A HA -0.070 nan 4.320 nan 0.000 0.249 19 A C 0.107 177.669 177.584 -0.037 0.000 1.084 19 A CA 0.470 52.473 52.037 -0.056 0.000 0.794 19 A CB 0.252 19.210 19.000 -0.069 0.000 1.034 19 A HN -0.547 7.367 8.150 -0.096 0.179 0.491 20 E N -0.397 119.788 120.200 -0.027 0.000 2.230 20 E HA -0.064 nan 4.350 nan 0.000 0.192 20 E C -0.564 176.027 176.600 -0.015 0.000 0.987 20 E CA 1.415 57.805 56.400 -0.017 0.000 0.841 20 E CB 0.186 29.878 29.700 -0.012 0.000 0.783 20 E HN 0.360 8.704 8.360 -0.027 0.000 0.481 21 Q N -2.687 117.103 119.800 -0.018 0.000 2.240 21 Q HA 0.417 nan 4.340 nan 0.000 0.260 21 Q C -2.440 173.547 176.000 -0.022 0.000 1.018 21 Q CA -2.831 52.964 55.803 -0.014 0.000 0.898 21 Q CB 1.038 29.771 28.738 -0.008 0.000 1.301 21 Q HN -0.311 7.945 8.270 -0.022 0.000 0.469 22 P HA 0.003 nan 4.420 nan 0.000 0.269 22 P C -1.798 175.481 177.300 -0.035 0.000 1.215 22 P CA 0.025 63.105 63.100 -0.032 0.000 0.780 22 P CB 0.400 32.075 31.700 -0.042 0.000 0.898 23 V N 0.700 120.591 119.914 -0.038 0.000 2.588 23 V HA 0.587 nan 4.120 nan 0.000 0.304 23 V C -1.444 174.635 176.094 -0.024 0.000 1.042 23 V CA -1.063 61.215 62.300 -0.036 0.000 0.877 23 V CB 3.014 34.804 31.823 -0.055 0.000 0.996 23 V HN 0.520 8.688 8.190 -0.036 0.000 0.425 24 L N 8.669 129.885 121.223 -0.011 0.000 2.260 24 L HA 0.657 nan 4.340 nan 0.000 0.289 24 L C -2.072 174.802 176.870 0.007 0.000 1.057 24 L CA -0.789 54.063 54.840 0.021 0.000 0.811 24 L CB 1.581 43.660 42.059 0.034 0.000 1.184 24 L HN 0.566 8.788 8.230 -0.014 0.000 0.429 25 V N 8.429 128.337 119.914 -0.009 0.000 2.370 25 V HA 0.489 nan 4.120 nan 0.000 0.279 25 V C -1.861 174.187 176.094 -0.076 0.000 1.029 25 V CA -1.537 60.695 62.300 -0.112 0.000 0.870 25 V CB 0.013 31.707 31.823 -0.214 0.000 0.984 25 V HN 0.960 9.158 8.190 0.014 0.000 0.451 26 Y N 9.344 129.498 120.300 -0.245 0.000 2.331 26 Y HA 0.626 nan 4.550 nan 0.000 0.338 26 Y C -2.506 173.299 175.900 -0.157 0.000 0.992 26 Y CA -3.597 54.439 58.100 -0.107 0.000 1.121 26 Y CB 2.452 40.887 38.460 -0.043 0.000 1.184 26 Y HN 0.385 8.647 8.280 -0.031 0.000 0.469 27 F N 7.039 126.877 119.950 -0.187 0.000 2.436 27 F HA 0.698 nan 4.527 nan 0.000 0.340 27 F C -1.277 174.228 175.800 -0.492 0.000 1.113 27 F CA -0.776 57.050 58.000 -0.290 0.000 1.022 27 F CB 2.370 41.283 39.000 -0.146 0.000 1.128 27 F HN 0.647 9.138 8.300 0.318 0.000 0.466 28 W N -0.776 120.217 121.300 -0.513 0.000 3.003 28 W HA 0.552 nan 4.660 nan 0.000 0.362 28 W C -3.565 172.688 176.519 -0.445 0.000 1.213 28 W CA -1.866 55.163 57.345 -0.527 0.000 1.157 28 W CB 2.986 32.034 29.460 -0.687 0.000 1.493 28 W HN 0.543 8.427 8.180 -0.493 0.000 0.589 29 A N -2.672 119.731 122.820 -0.696 0.000 2.594 29 A HA 0.437 nan 4.320 nan 0.000 0.295 29 A C 0.440 177.584 177.584 -0.734 0.000 1.071 29 A CA -0.791 50.533 52.037 -1.189 0.000 0.685 29 A CB 2.725 20.504 19.000 -2.035 0.000 1.285 29 A HN -0.270 7.731 8.150 -0.249 0.000 0.405 30 S N 1.230 116.551 115.700 -0.632 0.000 2.423 30 S HA -0.192 nan 4.470 nan 0.000 0.231 30 S C 0.733 175.286 174.600 -0.079 0.000 1.014 30 S CA 2.916 61.044 58.200 -0.122 0.000 0.965 30 S CB -0.016 63.179 63.200 -0.009 0.000 0.785 30 S HN 0.863 8.720 8.310 -0.754 0.000 0.495 31 W N -3.837 117.484 121.300 0.034 0.000 3.345 31 W HA 0.185 nan 4.660 nan 0.000 0.282 31 W C -1.207 175.340 176.519 0.047 0.000 1.302 31 W CA -2.793 54.571 57.345 0.032 0.000 1.724 31 W CB -1.006 28.455 29.460 0.002 0.000 1.104 31 W HN -0.774 6.709 8.180 -1.113 0.029 0.694 32 C N 4.304 123.539 119.300 -0.107 0.000 2.203 32 C HA 0.316 nan 4.460 nan 0.000 0.325 32 C C 1.019 176.050 174.990 0.068 0.000 1.156 32 C CA -1.533 57.477 59.018 -0.013 0.000 1.597 32 C CB -0.803 26.790 27.740 -0.245 0.000 2.148 32 C HN -0.432 7.427 8.230 -0.297 0.193 0.472 33 G N 5.807 114.674 108.800 0.110 0.000 2.459 33 G HA2 -0.177 nan 3.960 nan 0.000 0.217 33 G HA3 -0.177 nan 3.960 nan 0.000 0.217 33 G C -1.132 173.812 174.900 0.074 0.000 1.183 33 G CA 2.657 47.809 45.100 0.088 0.000 0.776 33 G HN 0.479 8.858 8.290 0.149 0.000 0.552 34 P HA -0.020 nan 4.420 nan 0.000 0.221 34 P C 0.697 178.047 177.300 0.083 0.000 1.145 34 P CA 1.474 64.615 63.100 0.069 0.000 0.795 34 P CB -0.453 31.290 31.700 0.071 0.000 0.775 35 C N -3.013 116.353 119.300 0.109 0.000 2.419 35 C HA -0.272 nan 4.460 nan 0.000 0.281 35 C C 1.965 177.029 174.990 0.125 0.000 1.336 35 C CA 3.237 62.362 59.018 0.178 0.000 1.770 35 C CB -1.562 26.299 27.740 0.202 0.000 1.929 35 C HN -0.351 7.795 8.230 0.095 0.142 0.509 36 Q N -0.637 119.204 119.800 0.068 0.000 2.170 36 Q HA -0.288 nan 4.340 nan 0.000 0.203 36 Q C 1.586 177.583 176.000 -0.005 0.000 0.976 36 Q CA 2.773 58.588 55.803 0.020 0.000 0.858 36 Q CB -0.298 28.453 28.738 0.022 0.000 0.907 36 Q HN -0.123 8.052 8.270 0.072 0.138 0.433 37 L N -2.737 118.490 121.223 0.006 0.000 2.179 37 L HA -0.210 nan 4.340 nan 0.000 0.208 37 L C 1.709 178.549 176.870 -0.050 0.000 1.096 37 L CA 1.974 56.804 54.840 -0.017 0.000 0.779 37 L CB 0.060 42.117 42.059 -0.004 0.000 0.922 37 L HN -0.703 7.415 8.230 0.027 0.128 0.443 38 M N -1.759 117.812 119.600 -0.048 0.000 2.236 38 M HA -0.238 nan 4.480 nan 0.000 0.266 38 M C 2.151 178.283 176.300 -0.281 0.000 1.070 38 M CA 0.847 56.052 55.300 -0.158 0.000 1.137 38 M CB -1.073 31.436 32.600 -0.151 0.000 1.378 38 M HN -0.729 7.475 8.290 0.008 0.092 0.426 39 S N 0.594 116.180 115.700 -0.190 0.000 2.372 39 S HA -0.301 nan 4.470 nan 0.000 0.227 39 S C -0.922 173.552 174.600 -0.210 0.000 1.044 39 S CA 5.379 63.444 58.200 -0.225 0.000 1.050 39 S CB -1.358 61.742 63.200 -0.167 0.000 0.901 39 S HN -0.074 8.199 8.310 -0.061 0.000 0.447 40 P HA -0.160 nan 4.420 nan 0.000 0.216 40 P C 1.342 178.570 177.300 -0.120 0.000 1.153 40 P CA 2.686 65.716 63.100 -0.116 0.000 0.848 40 P CB -0.235 31.414 31.700 -0.085 0.000 0.787 41 L N -2.468 118.672 121.223 -0.139 0.000 2.093 41 L HA -0.228 nan 4.340 nan 0.000 0.208 41 L C 1.856 178.637 176.870 -0.148 0.000 1.085 41 L CA 2.879 57.643 54.840 -0.127 0.000 0.755 41 L CB -0.329 41.650 42.059 -0.133 0.000 0.904 41 L HN -0.883 7.257 8.230 -0.149 0.000 0.435 42 I N -0.867 119.555 120.570 -0.247 0.000 2.286 42 I HA -0.521 nan 4.170 nan 0.000 0.248 42 I C 2.215 178.250 176.117 -0.135 0.000 1.115 42 I CA 2.422 63.572 61.300 -0.252 0.000 1.392 42 I CB -1.744 35.978 38.000 -0.462 0.000 1.065 42 I HN 0.201 8.222 8.210 -0.315 0.000 0.418 43 N N 0.285 118.907 118.700 -0.130 0.000 2.120 43 N HA -0.272 nan 4.740 nan 0.000 0.188 43 N C 2.258 177.739 175.510 -0.050 0.000 1.024 43 N CA 3.008 56.010 53.050 -0.081 0.000 0.852 43 N CB -0.067 38.367 38.487 -0.087 0.000 1.003 43 N HN -0.527 7.749 8.380 -0.165 0.005 0.424 44 L N -0.142 121.050 121.223 -0.051 0.000 2.012 44 L HA -0.319 nan 4.340 nan 0.000 0.210 44 L C 1.208 178.083 176.870 0.008 0.000 1.073 44 L CA 3.493 58.315 54.840 -0.029 0.000 0.748 44 L CB -0.293 41.746 42.059 -0.033 0.000 0.891 44 L HN -0.311 7.801 8.230 -0.072 0.074 0.431 45 A N -1.776 121.067 122.820 0.038 0.000 1.908 45 A HA -0.457 nan 4.320 nan 0.000 0.218 45 A C 1.740 179.432 177.584 0.181 0.000 1.181 45 A CA 3.127 55.260 52.037 0.159 0.000 0.627 45 A CB -1.116 17.955 19.000 0.118 0.000 0.818 45 A HN -0.071 8.077 8.150 -0.003 0.000 0.445 46 A N -1.878 120.987 122.820 0.075 0.000 1.883 46 A HA -0.323 nan 4.320 nan 0.000 0.217 46 A C 1.580 179.194 177.584 0.051 0.000 1.186 46 A CA 2.961 55.035 52.037 0.062 0.000 0.624 46 A CB -0.589 18.420 19.000 0.014 0.000 0.822 46 A HN -0.197 7.969 8.150 0.027 0.000 0.444 47 N N -2.617 116.092 118.700 0.015 0.000 2.142 47 N HA -0.161 nan 4.740 nan 0.000 0.186 47 N C 2.956 178.444 175.510 -0.036 0.000 1.023 47 N CA 2.778 55.821 53.050 -0.012 0.000 0.852 47 N CB 0.199 38.669 38.487 -0.027 0.000 0.998 47 N HN -0.511 7.872 8.380 0.006 0.000 0.424 48 T N 3.303 117.819 114.554 -0.064 0.000 2.746 48 T HA -0.232 nan 4.350 nan 0.000 0.267 48 T C 1.179 175.672 174.700 -0.344 0.000 1.039 48 T CA 4.369 66.335 62.100 -0.223 0.000 1.142 48 T CB 0.052 68.739 68.868 -0.302 0.000 0.866 48 T HN -0.029 8.196 8.240 -0.025 0.000 0.444 49 Y N -1.804 118.493 120.300 -0.005 0.000 2.708 49 Y HA 0.235 nan 4.550 nan 0.000 0.287 49 Y C 0.568 176.465 175.900 -0.004 0.000 1.145 49 Y CA -1.940 56.159 58.100 -0.001 0.000 1.249 49 Y CB -1.088 37.376 38.460 0.007 0.000 1.152 49 Y HN -0.050 8.332 8.280 0.170 0.000 0.532 50 S N 1.776 117.520 115.700 0.074 0.000 2.392 50 S HA -0.441 nan 4.470 nan 0.000 0.232 50 S C 1.107 175.734 174.600 0.045 0.000 1.041 50 S CA 3.546 61.775 58.200 0.048 0.000 1.026 50 S CB -0.164 63.044 63.200 0.013 0.000 0.845 50 S HN -0.632 7.614 8.310 0.019 0.075 0.465 51 D N -0.309 120.118 120.400 0.044 0.000 2.349 51 D HA 0.028 nan 4.640 nan 0.000 0.215 51 D C 0.421 176.751 176.300 0.050 0.000 1.016 51 D CA 1.267 55.289 54.000 0.036 0.000 0.870 51 D CB -0.061 40.752 40.800 0.021 0.000 0.917 51 D HN 0.175 8.549 8.370 0.039 0.019 0.524 52 R N -3.559 116.991 120.500 0.084 0.000 2.531 52 R HA 0.214 nan 4.340 nan 0.000 0.316 52 R C -0.709 175.624 176.300 0.056 0.000 0.955 52 R CA -0.323 55.823 56.100 0.076 0.000 1.120 52 R CB 2.228 32.595 30.300 0.112 0.000 1.361 52 R HN -0.077 8.101 8.270 0.116 0.162 0.534 53 L N -0.430 120.830 121.223 0.063 0.000 2.466 53 L HA 0.233 nan 4.340 nan 0.000 0.258 53 L C -2.853 174.032 176.870 0.025 0.000 0.973 53 L CA -0.365 54.492 54.840 0.028 0.000 0.826 53 L CB 4.093 46.163 42.059 0.019 0.000 1.372 53 L HN -0.598 7.681 8.230 0.081 0.000 0.409 54 K N 3.676 124.078 120.400 0.002 0.000 2.244 54 K HA 0.542 nan 4.320 nan 0.000 0.260 54 K C -2.127 174.470 176.600 -0.005 0.000 0.951 54 K CA -1.576 54.709 56.287 -0.003 0.000 0.826 54 K CB 2.791 35.280 32.500 -0.019 0.000 1.108 54 K HN 0.254 8.498 8.250 -0.010 0.000 0.433 55 V N 5.783 125.698 119.914 0.001 0.000 2.448 55 V HA 0.838 nan 4.120 nan 0.000 0.295 55 V C -1.517 174.578 176.094 0.001 0.000 1.025 55 V CA -1.037 61.264 62.300 0.002 0.000 0.859 55 V CB 1.482 33.309 31.823 0.006 0.000 0.988 55 V HN 0.451 8.644 8.190 0.004 0.000 0.431 56 V N 1.364 121.278 119.914 0.001 0.000 3.040 56 V HA 1.021 nan 4.120 nan 0.000 0.312 56 V C -2.734 173.371 176.094 0.018 0.000 1.115 56 V CA -3.138 59.165 62.300 0.005 0.000 0.998 56 V CB 3.568 35.385 31.823 -0.010 0.000 1.042 56 V HN 0.895 9.084 8.190 -0.002 0.000 0.433 57 K N -0.936 119.488 120.400 0.039 0.000 2.469 57 K HA 0.934 nan 4.320 nan 0.000 0.254 57 K C -2.219 174.428 176.600 0.078 0.000 0.939 57 K CA -1.477 54.850 56.287 0.067 0.000 0.812 57 K CB 3.896 36.505 32.500 0.181 0.000 1.301 57 K HN 0.487 8.764 8.250 0.045 0.000 0.433 58 L N 1.409 122.614 121.223 -0.030 0.000 2.408 58 L HA 0.414 nan 4.340 nan 0.000 0.268 58 L C -1.768 174.949 176.870 -0.255 0.000 0.986 58 L CA -0.401 54.398 54.840 -0.068 0.000 0.820 58 L CB 3.929 45.888 42.059 -0.166 0.000 1.303 58 L HN 0.536 8.661 8.230 -0.175 0.000 0.411 59 E N 2.678 122.633 120.200 -0.410 0.000 2.313 59 E HA 0.223 nan 4.350 nan 0.000 0.276 59 E C 0.469 176.806 176.600 -0.439 0.000 1.031 59 E CA -0.160 55.678 56.400 -0.937 0.000 0.857 59 E CB 1.302 30.526 29.700 -0.793 0.000 1.040 59 E HN 0.354 8.608 8.360 -0.177 0.000 0.408 60 I N 0.545 120.870 120.570 -0.407 0.000 2.353 60 I HA -0.243 nan 4.170 nan 0.000 0.248 60 I C 1.481 177.556 176.117 -0.069 0.000 1.119 60 I CA 3.311 64.534 61.300 -0.129 0.000 1.417 60 I CB 0.046 38.017 38.000 -0.048 0.000 1.078 60 I HN 0.417 8.252 8.210 -0.625 0.000 0.421 61 D N 2.778 123.131 120.400 -0.078 0.000 2.106 61 D HA -0.162 nan 4.640 nan 0.000 0.191 61 D C -0.328 175.960 176.300 -0.020 0.000 0.997 61 D CA 3.205 57.206 54.000 0.002 0.000 0.834 61 D CB -2.491 38.341 40.800 0.052 0.000 0.956 61 D HN 0.619 8.881 8.370 -0.179 0.000 0.448 62 P HA 0.167 nan 4.420 nan 0.000 0.255 62 P C -1.292 175.999 177.300 -0.016 0.000 1.248 62 P CA -0.155 62.929 63.100 -0.027 0.000 0.807 62 P CB 0.483 32.163 31.700 -0.032 0.000 1.150 63 N N -0.216 118.473 118.700 -0.018 0.000 2.813 63 N HA 0.447 nan 4.740 nan 0.000 0.282 63 N C -1.561 173.949 175.510 0.000 0.000 1.748 63 N CA -1.845 51.206 53.050 0.000 0.000 0.860 63 N CB 0.738 39.233 38.487 0.013 0.000 1.204 63 N HN -0.614 7.571 8.380 -0.030 0.178 0.490 64 P HA -0.124 nan 4.420 nan 0.000 0.218 64 P C 1.107 178.386 177.300 -0.034 0.000 1.148 64 P CA 2.410 65.499 63.100 -0.020 0.000 0.822 64 P CB 0.296 31.985 31.700 -0.018 0.000 0.784 65 T N 0.960 115.493 114.554 -0.035 0.000 2.737 65 T HA -0.182 nan 4.350 nan 0.000 0.265 65 T C 2.363 177.000 174.700 -0.104 0.000 1.038 65 T CA 5.139 67.204 62.100 -0.059 0.000 1.144 65 T CB -0.399 68.445 68.868 -0.040 0.000 0.866 65 T HN -0.188 8.288 8.240 -0.022 -0.249 0.434 66 T N 5.031 119.521 114.554 -0.106 0.000 2.821 66 T HA -0.142 nan 4.350 nan 0.000 0.267 66 T C 1.616 176.323 174.700 0.011 0.000 1.046 66 T CA 4.642 66.645 62.100 -0.160 0.000 1.139 66 T CB -0.585 68.158 68.868 -0.209 0.000 0.871 66 T HN -0.290 8.203 8.240 -0.066 -0.293 0.454 67 V N 2.232 122.151 119.914 0.008 0.000 2.295 67 V HA -0.485 nan 4.120 nan 0.000 0.246 67 V C 1.483 177.499 176.094 -0.131 0.000 1.049 67 V CA 4.963 67.207 62.300 -0.094 0.000 1.024 67 V CB -0.923 30.862 31.823 -0.064 0.000 0.648 67 V HN -0.351 7.846 8.190 0.010 0.000 0.447 68 K N -1.732 118.606 120.400 -0.105 0.000 2.057 68 K HA -0.322 nan 4.320 nan 0.000 0.206 68 K C 2.683 179.191 176.600 -0.153 0.000 1.050 68 K CA 3.382 59.602 56.287 -0.111 0.000 0.935 68 K CB -0.406 32.040 32.500 -0.090 0.000 0.715 68 K HN -0.204 7.995 8.250 -0.085 0.000 0.439 69 K N 0.327 120.597 120.400 -0.216 0.000 2.113 69 K HA -0.276 nan 4.320 nan 0.000 0.208 69 K C 1.726 178.019 176.600 -0.512 0.000 1.047 69 K CA 2.746 58.803 56.287 -0.385 0.000 0.928 69 K CB 0.096 32.271 32.500 -0.542 0.000 0.716 69 K HN -0.320 7.817 8.250 -0.188 0.000 0.446 70 Y N -5.314 114.912 120.300 -0.125 0.000 2.524 70 Y HA 0.126 nan 4.550 nan 0.000 0.266 70 Y C -1.680 174.123 175.900 -0.162 0.000 1.180 70 Y CA -1.031 57.000 58.100 -0.115 0.000 1.244 70 Y CB -0.211 38.196 38.460 -0.089 0.000 1.125 70 Y HN -0.652 7.532 8.280 -0.136 0.014 0.524 71 K N -2.737 117.617 120.400 -0.076 0.000 3.156 71 K HA -0.472 nan 4.320 nan 0.000 0.266 71 K C -1.034 175.495 176.600 -0.118 0.000 0.966 71 K CA 0.875 57.113 56.287 -0.081 0.000 0.719 71 K CB -2.434 30.040 32.500 -0.043 0.000 1.333 71 K HN -0.415 7.577 8.250 -0.114 0.189 0.468 72 V N -0.921 118.859 119.914 -0.222 0.000 2.370 72 V HA -0.048 nan 4.120 nan 0.000 0.257 72 V C 0.154 176.150 176.094 -0.164 0.000 1.064 72 V CA 0.871 62.986 62.300 -0.309 0.000 0.975 72 V CB -0.836 30.571 31.823 -0.693 0.000 1.067 72 V HN -0.185 7.864 8.190 -0.235 0.000 0.485 73 E N 6.652 126.796 120.200 -0.093 0.000 2.736 73 E HA 0.210 nan 4.350 nan 0.000 0.208 73 E C -0.357 176.240 176.600 -0.005 0.000 0.996 73 E CA -0.384 55.991 56.400 -0.043 0.000 1.104 73 E CB 0.715 30.394 29.700 -0.034 0.000 1.111 73 E HN 0.451 8.758 8.360 -0.088 0.000 0.455 74 G N -0.788 108.014 108.800 0.003 0.000 2.404 74 G HA2 -0.047 nan 3.960 nan 0.000 0.298 74 G HA3 -0.047 nan 3.960 nan 0.000 0.298 74 G C -2.782 172.149 174.900 0.050 0.000 1.577 74 G CA -0.075 45.058 45.100 0.056 0.000 0.847 74 G HN -0.713 7.489 8.290 -0.038 0.066 0.598 75 V N -3.158 116.809 119.914 0.089 0.000 2.914 75 V HA 0.563 nan 4.120 nan 0.000 0.314 75 V C -2.094 174.053 176.094 0.087 0.000 1.084 75 V CA -3.744 58.592 62.300 0.059 0.000 0.963 75 V CB 1.237 33.033 31.823 -0.046 0.000 1.025 75 V HN -0.098 8.179 8.190 0.144 0.000 0.432 76 P HA 0.196 nan 4.420 nan 0.000 0.274 76 P C -1.911 175.497 177.300 0.180 0.000 1.231 76 P CA -0.257 62.957 63.100 0.191 0.000 0.790 76 P CB 0.922 32.817 31.700 0.324 0.000 0.951 77 A N -0.689 122.279 122.820 0.246 0.000 2.515 77 A HA 0.889 nan 4.320 nan 0.000 0.298 77 A C -2.393 175.406 177.584 0.358 0.000 1.059 77 A CA -0.550 51.619 52.037 0.220 0.000 0.698 77 A CB 3.572 22.636 19.000 0.106 0.000 1.289 77 A HN -0.010 8.316 8.150 0.294 0.000 0.404 78 L N 0.286 121.646 121.223 0.228 0.000 2.362 78 L HA 0.804 nan 4.340 nan 0.000 0.271 78 L C -1.218 175.785 176.870 0.222 0.000 1.002 78 L CA -1.078 53.892 54.840 0.216 0.000 0.818 78 L CB 3.046 45.116 42.059 0.019 0.000 1.298 78 L HN 0.678 8.989 8.230 0.135 0.000 0.420 79 R N 0.854 121.486 120.500 0.220 0.000 2.532 79 R HA 0.728 nan 4.340 nan 0.000 0.297 79 R C -2.415 173.945 176.300 0.100 0.000 0.984 79 R CA -1.979 54.207 56.100 0.144 0.000 0.884 79 R CB 2.688 32.988 30.300 -0.001 0.000 1.182 79 R HN 0.514 8.905 8.270 0.201 0.000 0.442 80 L N 5.637 126.919 121.223 0.098 0.000 2.265 80 L HA 0.734 nan 4.340 nan 0.000 0.289 80 L C -2.511 174.325 176.870 -0.057 0.000 1.033 80 L CA -1.169 53.669 54.840 -0.003 0.000 0.814 80 L CB 1.719 43.695 42.059 -0.138 0.000 1.203 80 L HN 0.501 8.803 8.230 0.120 0.000 0.423 81 V N 1.854 121.749 119.914 -0.032 0.000 3.102 81 V HA 0.867 nan 4.120 nan 0.000 0.312 81 V C -2.738 173.352 176.094 -0.007 0.000 1.135 81 V CA -2.983 59.320 62.300 0.005 0.000 1.022 81 V CB 4.144 36.018 31.823 0.084 0.000 1.056 81 V HN 1.031 9.204 8.190 -0.029 0.000 0.436 82 K N 2.568 122.976 120.400 0.013 0.000 2.690 82 K HA 0.412 nan 4.320 nan 0.000 0.243 82 K C 0.242 176.856 176.600 0.024 0.000 0.982 82 K CA -1.131 55.157 56.287 0.003 0.000 0.955 82 K CB 2.081 34.576 32.500 -0.008 0.000 1.185 82 K HN 0.607 8.879 8.250 0.037 0.000 0.467 83 G N 8.062 116.874 108.800 0.020 0.000 2.583 83 G HA2 -0.423 nan 3.960 nan 0.000 0.292 83 G HA3 -0.423 nan 3.960 nan 0.000 0.292 83 G C -0.324 174.627 174.900 0.084 0.000 1.203 83 G CA 1.353 46.471 45.100 0.031 0.000 0.987 83 G HN 0.677 8.967 8.290 -0.000 0.000 0.554 84 E N 3.492 123.742 120.200 0.082 0.000 2.502 84 E HA -0.081 nan 4.350 nan 0.000 0.194 84 E C -0.727 175.938 176.600 0.109 0.000 1.062 84 E CA 0.222 56.688 56.400 0.110 0.000 0.867 84 E CB -0.018 29.726 29.700 0.072 0.000 0.888 84 E HN 0.262 8.656 8.360 0.057 0.000 0.510 85 Q N 0.719 120.569 119.800 0.083 0.000 2.279 85 Q HA 0.072 nan 4.340 nan 0.000 0.256 85 Q C -1.538 174.509 176.000 0.079 0.000 0.937 85 Q CA -0.576 55.266 55.803 0.065 0.000 0.933 85 Q CB 0.930 29.687 28.738 0.033 0.000 1.189 85 Q HN -0.381 7.864 8.270 0.069 0.066 0.417 86 I N 5.734 126.357 120.570 0.087 0.000 2.301 86 I HA 0.002 nan 4.170 nan 0.000 0.292 86 I C -0.078 176.031 176.117 -0.013 0.000 1.046 86 I CA 0.013 61.362 61.300 0.082 0.000 1.282 86 I CB 0.222 38.311 38.000 0.148 0.000 1.409 86 I HN 0.511 8.771 8.210 0.083 0.000 0.484 87 L N 7.188 128.346 121.223 -0.108 0.000 2.095 87 L HA -0.068 nan 4.340 nan 0.000 0.204 87 L C 0.313 176.943 176.870 -0.401 0.000 1.080 87 L CA 1.426 56.104 54.840 -0.271 0.000 0.759 87 L CB 0.540 42.343 42.059 -0.427 0.000 0.914 87 L HN 0.864 8.942 8.230 -0.094 0.096 0.439 88 D N -5.300 114.902 120.400 -0.330 0.000 2.671 88 D HA 0.226 nan 4.640 nan 0.000 0.273 88 D C -2.299 174.073 176.300 0.120 0.000 1.264 88 D CA -0.390 53.494 54.000 -0.195 0.000 0.788 88 D CB 3.718 44.167 40.800 -0.585 0.000 1.324 88 D HN -0.730 7.504 8.370 -0.226 0.000 0.424 89 S N -1.504 114.382 115.700 0.311 0.000 2.547 89 S HA 0.520 nan 4.470 nan 0.000 0.270 89 S C -2.117 172.638 174.600 0.258 0.000 1.150 89 S CA -0.824 57.562 58.200 0.310 0.000 0.850 89 S CB 2.215 65.517 63.200 0.171 0.000 1.118 89 S HN -0.175 8.327 8.310 0.320 0.000 0.461 90 T N 2.802 117.412 114.554 0.093 0.000 2.894 90 T HA 0.294 nan 4.350 nan 0.000 0.309 90 T C -2.487 172.213 174.700 -0.001 0.000 1.208 90 T CA -0.160 61.931 62.100 -0.015 0.000 1.016 90 T CB 2.199 70.932 68.868 -0.225 0.000 1.192 90 T HN 0.549 8.847 8.240 0.097 0.000 0.491 91 E N 2.969 123.172 120.200 0.005 0.000 2.238 91 E HA 0.743 nan 4.350 nan 0.000 0.267 91 E C -0.186 176.425 176.600 0.019 0.000 0.887 91 E CA -1.209 55.206 56.400 0.026 0.000 0.769 91 E CB 2.223 31.940 29.700 0.029 0.000 1.187 91 E HN 0.393 8.754 8.360 0.001 0.000 0.416 92 G N 3.135 111.959 108.800 0.040 0.000 2.746 92 G HA2 -0.459 nan 3.960 nan 0.000 0.685 92 G HA3 -0.459 nan 3.960 nan 0.000 0.685 92 G C -1.727 173.184 174.900 0.019 0.000 1.350 92 G CA -0.359 44.763 45.100 0.036 0.000 0.837 92 G HN 0.354 8.681 8.290 0.062 0.000 0.564 93 V N 1.485 121.411 119.914 0.020 0.000 2.585 93 V HA 0.003 nan 4.120 nan 0.000 0.296 93 V C 0.474 176.553 176.094 -0.025 0.000 1.035 93 V CA 0.322 62.621 62.300 -0.001 0.000 1.084 93 V CB -0.228 31.599 31.823 0.007 0.000 0.953 93 V HN 0.146 8.354 8.190 0.030 0.000 0.483 94 I N 2.940 123.479 120.570 -0.052 0.000 2.892 94 I HA 0.564 nan 4.170 nan 0.000 0.306 94 I C -1.346 174.741 176.117 -0.049 0.000 1.078 94 I CA -2.126 59.141 61.300 -0.056 0.000 1.032 94 I CB 3.206 41.149 38.000 -0.095 0.000 1.229 94 I HN -0.361 7.808 8.210 -0.067 0.000 0.435 95 S N 1.996 117.678 115.700 -0.030 0.000 2.600 95 S HA 0.056 nan 4.470 nan 0.000 0.265 95 S C 0.763 175.351 174.600 -0.020 0.000 1.325 95 S CA -0.780 57.407 58.200 -0.021 0.000 1.002 95 S CB 1.949 65.144 63.200 -0.008 0.000 0.921 95 S HN 0.161 8.457 8.310 -0.023 0.000 0.554 96 K N 1.826 122.217 120.400 -0.014 0.000 2.103 96 K HA -0.337 nan 4.320 nan 0.000 0.207 96 K C 1.712 178.324 176.600 0.020 0.000 1.048 96 K CA 3.526 59.811 56.287 -0.003 0.000 0.930 96 K CB -0.269 32.228 32.500 -0.004 0.000 0.716 96 K HN 0.737 8.977 8.250 -0.016 0.000 0.444 97 D N -2.172 118.239 120.400 0.019 0.000 2.097 97 D HA -0.204 nan 4.640 nan 0.000 0.197 97 D C 2.307 178.635 176.300 0.047 0.000 0.984 97 D CA 3.329 57.348 54.000 0.033 0.000 0.826 97 D CB -0.624 40.190 40.800 0.023 0.000 0.973 97 D HN 0.087 8.452 8.370 0.009 0.010 0.460 98 K N 0.193 120.613 120.400 0.034 0.000 2.097 98 K HA -0.246 nan 4.320 nan 0.000 0.206 98 K C 2.364 179.006 176.600 0.070 0.000 1.049 98 K CA 2.820 59.134 56.287 0.045 0.000 0.933 98 K CB 0.007 32.514 32.500 0.012 0.000 0.717 98 K HN -0.676 7.509 8.250 0.017 0.075 0.442 99 L N 0.064 121.306 121.223 0.032 0.000 2.017 99 L HA -0.285 nan 4.340 nan 0.000 0.208 99 L C 1.763 178.725 176.870 0.154 0.000 1.073 99 L CA 3.143 58.008 54.840 0.042 0.000 0.745 99 L CB -0.413 41.639 42.059 -0.011 0.000 0.894 99 L HN -0.042 8.193 8.230 0.009 0.000 0.432 100 L N -2.110 119.199 121.223 0.143 0.000 2.083 100 L HA -0.397 nan 4.340 nan 0.000 0.209 100 L C 2.168 179.144 176.870 0.176 0.000 1.083 100 L CA 3.259 58.219 54.840 0.201 0.000 0.752 100 L CB -0.830 41.330 42.059 0.169 0.000 0.899 100 L HN 0.068 8.360 8.230 0.103 0.000 0.433 101 S N 0.279 116.064 115.700 0.142 0.000 2.406 101 S HA -0.299 nan 4.470 nan 0.000 0.228 101 S C 2.313 176.995 174.600 0.136 0.000 1.020 101 S CA 3.217 61.484 58.200 0.112 0.000 0.965 101 S CB -0.177 63.075 63.200 0.088 0.000 0.798 101 S HN -0.308 8.078 8.310 0.127 0.000 0.488 102 F N 3.936 123.900 119.950 0.022 0.000 2.095 102 F HA -0.364 nan 4.527 nan 0.000 0.298 102 F C 0.765 176.605 175.800 0.066 0.000 1.104 102 F CA 3.673 61.705 58.000 0.053 0.000 1.232 102 F CB 0.298 39.326 39.000 0.047 0.000 0.987 102 F HN -0.089 8.312 8.300 0.313 0.087 0.475 103 L N -2.408 118.898 121.223 0.138 0.000 2.044 103 L HA -0.472 nan 4.340 nan 0.000 0.205 103 L C 1.941 178.726 176.870 -0.141 0.000 1.075 103 L CA 3.107 57.881 54.840 -0.110 0.000 0.747 103 L CB -0.496 41.344 42.059 -0.364 0.000 0.903 103 L HN -0.175 8.205 8.230 0.248 -0.002 0.435 104 D N -1.042 119.334 120.400 -0.039 0.000 2.149 104 D HA -0.300 nan 4.640 nan 0.000 0.198 104 D C 2.682 178.936 176.300 -0.077 0.000 0.990 104 D CA 3.796 57.797 54.000 0.003 0.000 0.839 104 D CB -0.436 40.405 40.800 0.068 0.000 0.948 104 D HN 0.277 8.665 8.370 0.031 0.000 0.460 105 T N -0.016 114.442 114.554 -0.160 0.000 2.788 105 T HA -0.205 nan 4.350 nan 0.000 0.268 105 T C 1.445 175.882 174.700 -0.439 0.000 1.044 105 T CA 3.539 65.451 62.100 -0.314 0.000 1.139 105 T CB -0.159 68.445 68.868 -0.440 0.000 0.867 105 T HN -0.386 7.770 8.240 -0.126 0.007 0.454 106 H N -0.913 118.062 119.070 -0.159 0.000 2.553 106 H HA 0.154 nan 4.556 nan 0.000 0.276 106 H C 1.352 176.610 175.328 -0.116 0.000 0.979 106 H CA 1.499 57.452 56.048 -0.158 0.000 1.268 106 H CB 1.186 30.803 29.762 -0.242 0.000 1.450 106 H HN -0.549 7.459 8.280 -0.233 0.132 0.527 107 L N -3.032 118.176 121.223 -0.024 0.000 2.313 107 L HA -0.161 nan 4.340 nan 0.000 0.214 107 L C 0.084 176.953 176.870 -0.000 0.000 1.119 107 L CA 1.652 56.480 54.840 -0.021 0.000 0.809 107 L CB 0.172 42.202 42.059 -0.048 0.000 0.933 107 L HN -0.105 8.089 8.230 -0.060 0.000 0.449 108 N N 0.000 118.692 118.700 -0.013 0.000 1.763 108 N HA 0.000 nan 4.740 nan 0.000 0.220 108 N CA 0.000 53.045 53.050 -0.007 0.000 0.885 108 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 108 N HN 0.000 8.318 8.380 -0.038 0.040 0.667