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 3da7_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKAVINGEQ IRSISDLHQT LKKELALPEY YGENLDALWD CLTGWVEYPL DATA SEQUENCE VLEWRQFEQS KQLTENGAES VLQVFREAKA EGCDITIILS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 K N 2.873 123.259 120.400 -0.024 0.000 2.205 2 K HA 0.663 5.081 4.320 0.163 0.000 0.279 2 K C -1.071 175.516 176.600 -0.021 0.000 1.027 2 K CA 0.015 56.280 56.287 -0.038 0.000 0.932 2 K CB 1.105 33.561 32.500 -0.073 0.000 1.032 2 K HN 0.596 nan 8.250 nan 0.000 0.466 3 K N 2.222 122.607 120.400 -0.026 0.000 2.274 3 K HA 0.660 5.078 4.320 0.163 0.000 0.262 3 K C -1.611 174.967 176.600 -0.037 0.000 0.961 3 K CA -0.529 55.743 56.287 -0.025 0.000 0.833 3 K CB 1.600 34.087 32.500 -0.021 0.000 1.102 3 K HN 0.666 nan 8.250 nan 0.000 0.436 4 A N 3.351 126.142 122.820 -0.048 0.000 2.330 4 A HA 0.606 5.024 4.320 0.163 0.000 0.313 4 A C -1.283 176.244 177.584 -0.095 0.000 1.124 4 A CA -0.689 51.303 52.037 -0.074 0.000 0.774 4 A CB 1.235 20.186 19.000 -0.083 0.000 1.198 4 A HN 0.452 nan 8.150 nan 0.000 0.465 5 V N 4.107 123.964 119.914 -0.095 0.000 2.444 5 V HA 0.414 4.632 4.120 0.163 0.000 0.294 5 V C -0.454 175.558 176.094 -0.136 0.000 1.022 5 V CA -0.179 62.067 62.300 -0.090 0.000 0.850 5 V CB 1.383 33.175 31.823 -0.050 0.000 0.992 5 V HN 0.764 nan 8.190 nan 0.000 0.426 6 I N 4.137 124.594 120.570 -0.187 0.000 2.355 6 I HA 0.390 4.658 4.170 0.163 0.000 0.288 6 I C -0.147 175.903 176.117 -0.113 0.000 0.999 6 I CA -0.382 60.752 61.300 -0.278 0.000 1.163 6 I CB 1.472 39.037 38.000 -0.725 0.000 1.316 6 I HN 0.572 nan 8.210 nan 0.000 0.454 7 N N 4.497 123.160 118.700 -0.061 0.000 2.521 7 N HA 0.183 5.021 4.740 0.163 0.000 0.236 7 N C 1.298 176.839 175.510 0.052 0.000 1.067 7 N CA -0.048 53.013 53.050 0.019 0.000 0.939 7 N CB 1.464 39.956 38.487 0.008 0.000 1.201 7 N HN 0.807 nan 8.380 nan 0.000 0.511 8 G N 1.395 110.287 108.800 0.153 0.000 2.450 8 G HA2 -0.257 3.801 3.960 0.163 0.000 0.220 8 G HA3 -0.257 3.801 3.960 0.163 0.000 0.220 8 G C 1.075 176.048 174.900 0.122 0.000 1.130 8 G CA 0.607 45.843 45.100 0.227 0.000 0.760 8 G HN 0.534 nan 8.290 nan 0.000 0.557 9 E N -0.594 119.655 120.200 0.082 0.000 2.435 9 E HA -0.014 4.434 4.350 0.163 0.000 0.195 9 E C 2.340 178.961 176.600 0.036 0.000 1.029 9 E CA 0.178 56.608 56.400 0.050 0.000 0.865 9 E CB 0.127 29.851 29.700 0.040 0.000 0.833 9 E HN 0.387 nan 8.360 nan 0.000 0.510 10 Q N 0.291 120.110 119.800 0.032 0.000 2.269 10 Q HA 0.006 4.444 4.340 0.163 0.000 0.201 10 Q C 0.056 176.067 176.000 0.017 0.000 0.946 10 Q CA 0.250 56.064 55.803 0.018 0.000 0.877 10 Q CB 0.304 29.046 28.738 0.006 0.000 0.963 10 Q HN 0.089 nan 8.270 nan 0.000 0.472 11 I N 1.090 121.675 120.570 0.026 0.000 2.741 11 I HA -0.110 4.158 4.170 0.163 0.000 0.288 11 I C 0.846 176.981 176.117 0.029 0.000 1.192 11 I CA 0.822 62.138 61.300 0.027 0.000 1.426 11 I CB 0.829 38.858 38.000 0.047 0.000 1.367 11 I HN 0.070 nan 8.210 nan 0.000 0.563 12 R N 2.955 123.470 120.500 0.026 0.000 2.335 12 R HA 0.276 4.714 4.340 0.163 0.000 0.210 12 R C -0.218 176.100 176.300 0.030 0.000 0.892 12 R CA 0.258 56.373 56.100 0.025 0.000 1.048 12 R CB 0.213 30.526 30.300 0.020 0.000 1.067 12 R HN 0.784 nan 8.270 nan 0.000 0.524 13 S N -1.832 113.891 115.700 0.039 0.000 2.645 13 S HA 0.121 4.689 4.470 0.163 0.000 0.268 13 S C 0.262 174.901 174.600 0.065 0.000 1.110 13 S CA -0.872 57.357 58.200 0.048 0.000 0.823 13 S CB 0.351 63.578 63.200 0.045 0.000 1.091 13 S HN -0.087 nan 8.310 nan 0.000 0.466 14 I N 2.206 122.825 120.570 0.082 0.000 2.194 14 I HA -0.109 4.159 4.170 0.163 0.000 0.246 14 I C 2.275 178.496 176.117 0.173 0.000 1.093 14 I CA 2.344 63.715 61.300 0.119 0.000 1.355 14 I CB -0.984 37.100 38.000 0.141 0.000 1.046 14 I HN 0.769 nan 8.210 nan 0.000 0.413 15 S N -0.140 115.651 115.700 0.151 0.000 2.399 15 S HA -0.211 4.357 4.470 0.163 0.000 0.231 15 S C 1.728 176.409 174.600 0.135 0.000 1.022 15 S CA 1.462 59.756 58.200 0.156 0.000 0.983 15 S CB -0.502 62.748 63.200 0.083 0.000 0.803 15 S HN 0.615 nan 8.310 nan 0.000 0.480 16 D N 0.860 121.311 120.400 0.085 0.000 2.224 16 D HA -0.027 4.711 4.640 0.163 0.000 0.205 16 D C 1.770 178.091 176.300 0.036 0.000 0.965 16 D CA 0.311 54.343 54.000 0.055 0.000 0.852 16 D CB -0.179 40.642 40.800 0.035 0.000 0.947 16 D HN 0.190 nan 8.370 nan 0.000 0.494 17 L N 0.308 121.544 121.223 0.021 0.000 2.027 17 L HA -0.104 4.334 4.340 0.163 0.000 0.206 17 L C 2.043 178.872 176.870 -0.069 0.000 1.074 17 L CA 1.833 56.634 54.840 -0.065 0.000 0.745 17 L CB -0.937 41.069 42.059 -0.090 0.000 0.898 17 L HN 0.200 nan 8.230 nan 0.000 0.433 18 H N -0.426 118.702 119.070 0.097 0.000 2.387 18 H HA -0.146 4.506 4.556 0.161 0.000 0.299 18 H C 2.165 177.597 175.328 0.174 0.000 1.099 18 H CA 1.899 58.064 56.048 0.195 0.000 1.315 18 H CB 0.024 29.917 29.762 0.218 0.000 1.380 18 H HN 0.558 nan 8.280 nan 0.000 0.513 19 Q N -0.372 119.554 119.800 0.210 0.000 2.119 19 Q HA -0.085 4.353 4.340 0.163 0.000 0.201 19 Q C 2.252 178.272 176.000 0.034 0.000 0.972 19 Q CA 1.647 57.519 55.803 0.116 0.000 0.847 19 Q CB 0.063 28.849 28.738 0.080 0.000 0.903 19 Q HN 0.340 nan 8.270 nan 0.000 0.433 20 T N 1.390 115.944 114.554 -0.000 0.000 2.746 20 T HA -0.105 4.343 4.350 0.163 0.000 0.267 20 T C 1.836 176.490 174.700 -0.077 0.000 1.039 20 T CA 0.898 62.965 62.100 -0.055 0.000 1.142 20 T CB -0.181 68.627 68.868 -0.099 0.000 0.866 20 T HN 0.176 nan 8.240 nan 0.000 0.444 21 L N 0.745 121.926 121.223 -0.070 0.000 2.046 21 L HA -0.097 4.340 4.340 0.163 0.000 0.208 21 L C 2.716 179.492 176.870 -0.157 0.000 1.077 21 L CA 1.396 56.187 54.840 -0.081 0.000 0.747 21 L CB -0.537 41.516 42.059 -0.011 0.000 0.896 21 L HN 0.231 nan 8.230 nan 0.000 0.432 22 K N 0.734 121.022 120.400 -0.187 0.000 2.074 22 K HA -0.286 4.131 4.320 0.163 0.000 0.209 22 K C 2.221 178.723 176.600 -0.163 0.000 1.048 22 K CA 1.891 58.009 56.287 -0.282 0.000 0.926 22 K CB 0.058 32.498 32.500 -0.100 0.000 0.713 22 K HN -0.019 nan 8.250 nan 0.000 0.444 23 K N 0.957 121.301 120.400 -0.092 0.000 2.007 23 K HA -0.089 4.329 4.320 0.163 0.000 0.206 23 K C 1.900 178.462 176.600 -0.064 0.000 1.047 23 K CA 1.664 57.911 56.287 -0.066 0.000 0.937 23 K CB -0.045 32.427 32.500 -0.046 0.000 0.718 23 K HN 0.107 nan 8.250 nan 0.000 0.438 24 E N 0.272 120.430 120.200 -0.071 0.000 2.150 24 E HA -0.089 4.359 4.350 0.163 0.000 0.193 24 E C 1.742 178.313 176.600 -0.049 0.000 0.985 24 E CA 0.967 57.329 56.400 -0.063 0.000 0.814 24 E CB 0.061 29.711 29.700 -0.083 0.000 0.752 24 E HN 0.368 nan 8.360 nan 0.000 0.466 25 L N -0.145 121.046 121.223 -0.054 0.000 2.607 25 L HA 0.264 4.702 4.340 0.163 0.000 0.228 25 L C 0.710 177.587 176.870 0.012 0.000 1.123 25 L CA 0.097 54.923 54.840 -0.022 0.000 0.890 25 L CB -0.036 42.011 42.059 -0.019 0.000 1.103 25 L HN -0.072 nan 8.230 nan 0.000 0.468 26 A N 0.968 123.776 122.820 -0.021 0.000 2.610 26 A HA -0.199 4.219 4.320 0.163 0.000 0.299 26 A C 0.317 177.928 177.584 0.045 0.000 1.487 26 A CA 0.439 52.489 52.037 0.021 0.000 0.743 26 A CB -2.372 16.671 19.000 0.073 0.000 1.070 26 A HN 0.350 nan 8.150 nan 0.000 0.439 27 L N 0.532 121.628 121.223 -0.211 0.000 2.453 27 L HA 0.417 4.855 4.340 0.163 0.000 0.261 27 L C -1.174 175.315 176.870 -0.636 0.000 1.179 27 L CA -1.998 52.499 54.840 -0.572 0.000 0.813 27 L CB 0.002 41.603 42.059 -0.763 0.000 1.110 27 L HN 0.337 nan 8.230 nan 0.000 0.466 28 P HA -0.023 nan 4.420 nan 0.000 0.270 28 P C 0.099 177.018 177.300 -0.635 0.000 1.223 28 P CA -0.182 62.344 63.100 -0.957 0.000 0.785 28 P CB 0.701 31.447 31.700 -1.591 0.000 0.923 29 E N 0.935 120.891 120.200 -0.406 0.000 2.204 29 E HA -0.176 4.272 4.350 0.163 0.000 0.195 29 E C 1.463 177.991 176.600 -0.121 0.000 0.990 29 E CA 1.438 57.725 56.400 -0.188 0.000 0.821 29 E CB -0.363 29.290 29.700 -0.079 0.000 0.750 29 E HN 0.623 nan 8.360 nan 0.000 0.477 30 Y N -1.745 118.519 120.300 -0.060 0.000 2.490 30 Y HA 0.096 4.719 4.550 0.121 0.000 0.281 30 Y C 0.366 176.240 175.900 -0.045 0.000 1.174 30 Y CA -1.161 56.907 58.100 -0.053 0.000 1.295 30 Y CB -1.386 37.036 38.460 -0.064 0.000 1.062 30 Y HN -0.163 nan 8.280 nan 0.000 0.522 31 Y N 2.893 123.028 120.300 -0.276 0.000 2.916 31 Y HA 0.117 4.739 4.550 0.120 0.000 0.344 31 Y C 1.582 177.455 175.900 -0.045 0.000 1.282 31 Y CA 0.220 58.219 58.100 -0.169 0.000 1.604 31 Y CB 0.761 39.072 38.460 -0.247 0.000 1.207 31 Y HN 0.349 nan 8.280 nan 0.000 0.561 32 G N 3.733 112.216 108.800 -0.529 0.000 2.744 32 G HA2 -0.093 3.964 3.960 0.163 0.000 0.211 32 G HA3 -0.093 3.964 3.960 0.163 0.000 0.211 32 G C 0.186 174.685 174.900 -0.667 0.000 1.143 32 G CA 0.373 45.202 45.100 -0.452 0.000 0.788 32 G HN 0.917 nan 8.290 nan 0.000 0.534 33 E N -0.498 118.928 120.200 -1.290 0.000 2.230 33 E HA -0.231 4.217 4.350 0.163 0.000 0.206 33 E C -0.129 175.796 176.600 -1.125 0.000 1.309 33 E CA 0.621 56.407 56.400 -1.023 0.000 0.697 33 E CB -1.601 27.873 29.700 -0.378 0.000 1.146 33 E HN 0.873 nan 8.360 nan 0.000 0.363 34 N N -1.867 116.218 118.700 -1.025 0.000 2.934 34 N HA 0.390 5.228 4.740 0.163 0.000 0.253 34 N C 0.190 175.611 175.510 -0.149 0.000 1.466 34 N CA -0.984 51.739 53.050 -0.545 0.000 0.858 34 N CB 0.403 38.723 38.487 -0.278 0.000 1.459 34 N HN -0.054 nan 8.380 nan 0.000 0.532 35 L N -0.568 120.684 121.223 0.048 0.000 2.156 35 L HA 0.004 4.442 4.340 0.163 0.000 0.208 35 L C 0.934 177.891 176.870 0.145 0.000 1.095 35 L CA 1.092 56.030 54.840 0.163 0.000 0.770 35 L CB -0.414 41.725 42.059 0.132 0.000 0.914 35 L HN 0.628 nan 8.230 nan 0.000 0.439 36 D N 0.488 120.935 120.400 0.078 0.000 2.097 36 D HA -0.139 4.599 4.640 0.163 0.000 0.197 36 D C 2.247 178.638 176.300 0.152 0.000 0.984 36 D CA 1.493 55.560 54.000 0.113 0.000 0.826 36 D CB 0.084 40.914 40.800 0.051 0.000 0.973 36 D HN 0.283 nan 8.370 nan 0.000 0.460 37 A N 1.324 124.173 122.820 0.049 0.000 1.883 37 A HA -0.188 4.230 4.320 0.163 0.000 0.217 37 A C 2.201 179.941 177.584 0.261 0.000 1.186 37 A CA 1.229 53.298 52.037 0.053 0.000 0.624 37 A CB -0.825 18.003 19.000 -0.286 0.000 0.822 37 A HN 0.239 nan 8.150 nan 0.000 0.444 38 L N -0.806 120.606 121.223 0.314 0.000 2.012 38 L HA -0.163 4.275 4.340 0.163 0.000 0.210 38 L C 2.300 179.291 176.870 0.201 0.000 1.073 38 L CA 2.281 57.327 54.840 0.344 0.000 0.748 38 L CB -0.831 41.421 42.059 0.322 0.000 0.891 38 L HN 0.701 nan 8.230 nan 0.000 0.431 39 W N 0.454 121.782 121.300 0.047 0.000 2.358 39 W HA -0.286 4.423 4.660 0.081 0.000 0.303 39 W C 2.127 178.685 176.519 0.065 0.000 1.208 39 W CA 1.808 59.169 57.345 0.026 0.000 1.274 39 W CB -0.265 29.210 29.460 0.026 0.000 1.138 39 W HN 0.405 nan 8.180 nan 0.000 0.515 40 D N -0.055 120.408 120.400 0.105 0.000 2.116 40 D HA -0.212 4.526 4.640 0.163 0.000 0.193 40 D C 2.228 178.529 176.300 0.000 0.000 0.998 40 D CA 2.294 56.311 54.000 0.028 0.000 0.836 40 D CB -0.634 40.246 40.800 0.134 0.000 0.951 40 D HN 0.030 nan 8.370 nan 0.000 0.449 41 C N -0.220 119.117 119.300 0.063 0.000 2.440 41 C HA 0.026 4.584 4.460 0.163 0.000 0.278 41 C C 2.845 177.864 174.990 0.049 0.000 1.295 41 C CA 0.067 59.137 59.018 0.087 0.000 1.738 41 C CB -1.092 26.660 27.740 0.019 0.000 1.987 41 C HN 0.433 nan 8.230 nan 0.000 0.492 42 L N 0.942 122.125 121.223 -0.068 0.000 2.093 42 L HA -0.112 4.326 4.340 0.163 0.000 0.208 42 L C 2.667 179.486 176.870 -0.085 0.000 1.085 42 L CA 2.164 56.968 54.840 -0.060 0.000 0.755 42 L CB -0.905 41.060 42.059 -0.157 0.000 0.904 42 L HN 0.536 nan 8.230 nan 0.000 0.435 43 T N -4.748 109.596 114.554 -0.350 0.000 3.060 43 T HA 0.155 4.602 4.350 0.163 0.000 0.249 43 T C 1.102 175.732 174.700 -0.116 0.000 1.079 43 T CA 0.506 62.414 62.100 -0.320 0.000 1.013 43 T CB 0.526 69.008 68.868 -0.644 0.000 0.975 43 T HN 0.297 nan 8.240 nan 0.000 0.518 44 G N -0.557 108.223 108.800 -0.033 0.000 5.084 44 G HA2 0.416 4.474 3.960 0.163 0.000 0.241 44 G HA3 0.416 4.474 3.960 0.163 0.000 0.241 44 G C -0.084 174.947 174.900 0.218 0.000 0.918 44 G CA -0.383 44.757 45.100 0.066 0.000 0.754 44 G HN 0.369 nan 8.290 nan 0.000 0.478 45 W N -0.048 121.212 121.300 -0.067 0.000 5.315 45 W HA 0.092 4.844 4.660 0.153 0.000 0.156 45 W C -0.966 175.469 176.519 -0.139 0.000 1.387 45 W CA 0.236 57.533 57.345 -0.081 0.000 1.815 45 W CB 0.131 29.545 29.460 -0.077 0.000 0.537 45 W HN -0.078 nan 8.180 nan 0.000 1.106 46 V N 4.631 124.524 119.914 -0.035 0.000 2.673 46 V HA -0.026 4.192 4.120 0.163 0.000 0.303 46 V C 0.571 176.320 176.094 -0.576 0.000 1.046 46 V CA 0.748 62.874 62.300 -0.291 0.000 1.126 46 V CB 0.672 32.331 31.823 -0.274 0.000 0.934 46 V HN 0.130 nan 8.190 nan 0.000 0.487 47 E N 4.838 124.711 120.200 -0.545 0.000 2.277 47 E HA 0.382 4.830 4.350 0.163 0.000 0.274 47 E C -1.685 174.580 176.600 -0.557 0.000 1.022 47 E CA -0.582 55.549 56.400 -0.448 0.000 0.853 47 E CB 1.210 30.741 29.700 -0.282 0.000 1.086 47 E HN 0.558 nan 8.360 nan 0.000 0.397 48 Y N 1.073 121.345 120.300 -0.047 0.000 2.562 48 Y HA 0.384 5.024 4.550 0.150 0.000 0.343 48 Y C -1.935 173.950 175.900 -0.025 0.000 1.025 48 Y CA -2.351 55.735 58.100 -0.023 0.000 1.082 48 Y CB 1.101 39.553 38.460 -0.015 0.000 1.264 48 Y HN 0.543 nan 8.280 nan 0.000 0.478 49 P HA 0.257 nan 4.420 nan 0.000 0.272 49 P C -1.457 175.946 177.300 0.171 0.000 1.230 49 P CA -0.330 62.888 63.100 0.195 0.000 0.788 49 P CB 0.653 32.411 31.700 0.096 0.000 0.949 50 L N 1.964 123.340 121.223 0.255 0.000 2.386 50 L HA 0.533 4.971 4.340 0.163 0.000 0.271 50 L C -1.346 175.593 176.870 0.114 0.000 0.993 50 L CA -0.674 54.262 54.840 0.161 0.000 0.819 50 L CB 2.269 44.477 42.059 0.247 0.000 1.294 50 L HN 0.075 nan 8.230 nan 0.000 0.414 51 V N 5.631 125.575 119.914 0.049 0.000 2.378 51 V HA 0.446 4.663 4.120 0.163 0.000 0.288 51 V C -0.616 175.467 176.094 -0.018 0.000 1.016 51 V CA -0.495 61.816 62.300 0.019 0.000 0.840 51 V CB 1.467 33.295 31.823 0.008 0.000 0.994 51 V HN 0.656 nan 8.190 nan 0.000 0.431 52 L N 4.781 125.973 121.223 -0.051 0.000 2.277 52 L HA 0.531 4.969 4.340 0.163 0.000 0.284 52 L C 0.050 176.875 176.870 -0.074 0.000 1.028 52 L CA 0.263 55.022 54.840 -0.136 0.000 0.835 52 L CB 1.099 42.953 42.059 -0.342 0.000 1.215 52 L HN 0.750 nan 8.230 nan 0.000 0.425 53 E N 5.112 125.284 120.200 -0.047 0.000 2.081 53 E HA 0.084 4.532 4.350 0.163 0.000 0.281 53 E C -1.621 175.023 176.600 0.074 0.000 0.986 53 E CA -0.574 55.836 56.400 0.015 0.000 0.796 53 E CB 0.616 30.319 29.700 0.006 0.000 1.085 53 E HN 0.620 nan 8.360 nan 0.000 0.398 54 W N 7.235 128.493 121.300 -0.070 0.000 2.322 54 W HA 0.306 5.062 4.660 0.161 0.000 0.321 54 W C -0.712 175.834 176.519 0.045 0.000 0.991 54 W CA -1.045 56.291 57.345 -0.014 0.000 1.448 54 W CB 0.372 29.821 29.460 -0.017 0.000 1.239 54 W HN 0.549 nan 8.180 nan 0.000 0.399 55 R N 4.650 125.381 120.500 0.385 0.000 2.500 55 R HA 0.129 4.567 4.340 0.163 0.000 0.275 55 R C 0.717 177.205 176.300 0.313 0.000 1.051 55 R CA -0.455 55.800 56.100 0.259 0.000 1.088 55 R CB 0.719 31.102 30.300 0.139 0.000 1.063 55 R HN 0.403 nan 8.270 nan 0.000 0.511 56 Q N 1.531 121.450 119.800 0.199 0.000 2.416 56 Q HA -0.280 4.158 4.340 0.163 0.000 0.319 56 Q C 0.280 176.383 176.000 0.172 0.000 1.318 56 Q CA 0.821 56.714 55.803 0.150 0.000 0.915 56 Q CB -2.105 26.697 28.738 0.106 0.000 1.184 56 Q HN 0.780 nan 8.270 nan 0.000 0.444 57 F N 1.510 121.451 119.950 -0.016 0.000 2.120 57 F HA -0.216 4.408 4.527 0.160 0.000 0.300 57 F C 1.902 177.573 175.800 -0.215 0.000 1.095 57 F CA 2.374 60.175 58.000 -0.331 0.000 1.249 57 F CB 0.189 38.834 39.000 -0.591 0.000 0.995 57 F HN 0.110 nan 8.300 nan 0.000 0.480 58 E N 0.226 120.256 120.200 -0.283 0.000 2.077 58 E HA -0.197 4.251 4.350 0.163 0.000 0.193 58 E C 2.218 178.674 176.600 -0.239 0.000 0.989 58 E CA 1.144 57.357 56.400 -0.312 0.000 0.800 58 E CB -0.606 29.036 29.700 -0.097 0.000 0.746 58 E HN 0.538 nan 8.360 nan 0.000 0.452 59 Q N 0.353 120.082 119.800 -0.118 0.000 2.135 59 Q HA -0.105 4.333 4.340 0.163 0.000 0.204 59 Q C 2.249 178.206 176.000 -0.072 0.000 0.981 59 Q CA 1.577 57.341 55.803 -0.065 0.000 0.856 59 Q CB -0.550 28.184 28.738 -0.006 0.000 0.902 59 Q HN 0.334 nan 8.270 nan 0.000 0.425 60 S N 0.114 115.769 115.700 -0.074 0.000 2.447 60 S HA -0.083 4.485 4.470 0.163 0.000 0.233 60 S C 1.703 176.264 174.600 -0.066 0.000 1.006 60 S CA 0.752 58.967 58.200 0.024 0.000 0.957 60 S CB -0.007 63.382 63.200 0.315 0.000 0.773 60 S HN 0.259 nan 8.310 nan 0.000 0.507 61 K N 1.019 121.271 120.400 -0.246 0.000 2.057 61 K HA -0.016 4.402 4.320 0.163 0.000 0.206 61 K C 2.657 179.199 176.600 -0.097 0.000 1.050 61 K CA 1.620 57.775 56.287 -0.220 0.000 0.935 61 K CB -0.156 32.143 32.500 -0.335 0.000 0.715 61 K HN 0.546 nan 8.250 nan 0.000 0.439 62 Q N 0.435 120.186 119.800 -0.082 0.000 2.137 62 Q HA -0.004 4.434 4.340 0.163 0.000 0.198 62 Q C 1.990 177.981 176.000 -0.015 0.000 0.960 62 Q CA 0.780 56.558 55.803 -0.042 0.000 0.847 62 Q CB 0.026 28.740 28.738 -0.040 0.000 0.915 62 Q HN 0.293 nan 8.270 nan 0.000 0.448 63 L N 1.323 122.542 121.223 -0.007 0.000 2.549 63 L HA -0.037 4.401 4.340 0.163 0.000 0.229 63 L C 1.014 177.901 176.870 0.029 0.000 1.158 63 L CA 0.494 55.343 54.840 0.015 0.000 0.842 63 L CB -0.572 41.502 42.059 0.025 0.000 0.952 63 L HN 0.223 nan 8.230 nan 0.000 0.452 64 T N -5.183 109.388 114.554 0.029 0.000 2.908 64 T HA 0.479 4.926 4.350 0.163 0.000 0.290 64 T C 0.267 174.985 174.700 0.029 0.000 1.034 64 T CA -0.347 61.780 62.100 0.046 0.000 1.010 64 T CB 1.749 70.664 68.868 0.078 0.000 1.068 64 T HN 0.041 nan 8.240 nan 0.000 0.481 65 E N -0.017 120.205 120.200 0.036 0.000 2.975 65 E HA 0.368 4.816 4.350 0.163 0.000 0.301 65 E C 1.149 177.763 176.600 0.024 0.000 1.554 65 E CA 0.563 56.978 56.400 0.025 0.000 1.716 65 E CB -2.254 27.463 29.700 0.028 0.000 1.365 65 E HN 1.810 nan 8.360 nan 0.000 0.469 66 N N -1.723 116.985 118.700 0.013 0.000 2.829 66 N HA -0.153 4.685 4.740 0.163 0.000 0.250 66 N C 1.651 177.186 175.510 0.043 0.000 1.090 66 N CA 1.733 54.789 53.050 0.010 0.000 0.781 66 N CB -2.157 36.335 38.487 0.008 0.000 1.124 66 N HN 1.212 nan 8.380 nan 0.000 0.559 67 G N -1.721 107.120 108.800 0.068 0.000 2.603 67 G HA2 0.453 4.511 3.960 0.163 0.000 0.214 67 G HA3 0.453 4.511 3.960 0.163 0.000 0.214 67 G C 1.915 176.915 174.900 0.166 0.000 1.140 67 G CA 1.982 47.149 45.100 0.111 0.000 0.800 67 G HN 1.733 nan 8.290 nan 0.000 0.533 68 A N 1.167 124.091 122.820 0.174 0.000 1.917 68 A HA -0.110 4.308 4.320 0.163 0.000 0.219 68 A C 2.130 179.897 177.584 0.305 0.000 1.182 68 A CA 2.291 54.523 52.037 0.326 0.000 0.633 68 A CB -0.374 18.739 19.000 0.188 0.000 0.819 68 A HN 0.365 nan 8.150 nan 0.000 0.448 69 E N 0.756 121.052 120.200 0.160 0.000 2.077 69 E HA -0.154 4.294 4.350 0.163 0.000 0.193 69 E C 2.274 178.988 176.600 0.190 0.000 0.989 69 E CA 1.915 58.420 56.400 0.174 0.000 0.800 69 E CB -0.357 29.404 29.700 0.103 0.000 0.746 69 E HN 0.702 nan 8.360 nan 0.000 0.452 70 S N -0.954 114.849 115.700 0.173 0.000 2.402 70 S HA -0.088 4.480 4.470 0.163 0.000 0.229 70 S C 2.156 176.888 174.600 0.220 0.000 1.021 70 S CA 1.001 59.297 58.200 0.160 0.000 0.974 70 S CB -0.511 62.765 63.200 0.127 0.000 0.800 70 S HN 0.114 nan 8.310 nan 0.000 0.484 71 V N 1.860 121.953 119.914 0.298 0.000 2.307 71 V HA -0.096 4.122 4.120 0.163 0.000 0.245 71 V C 2.473 178.905 176.094 0.564 0.000 1.045 71 V CA 1.721 64.255 62.300 0.389 0.000 1.024 71 V CB -0.849 31.222 31.823 0.414 0.000 0.651 71 V HN 0.472 nan 8.190 nan 0.000 0.449 72 L N 0.219 121.791 121.223 0.582 0.000 2.042 72 L HA -0.247 4.191 4.340 0.163 0.000 0.210 72 L C 2.474 179.554 176.870 0.350 0.000 1.076 72 L CA 2.004 57.138 54.840 0.490 0.000 0.749 72 L CB -0.796 41.368 42.059 0.175 0.000 0.893 72 L HN 0.382 nan 8.230 nan 0.000 0.432 73 Q N -1.318 118.625 119.800 0.239 0.000 2.135 73 Q HA -0.182 4.256 4.340 0.163 0.000 0.204 73 Q C 2.155 178.258 176.000 0.171 0.000 0.981 73 Q CA 1.772 57.671 55.803 0.160 0.000 0.856 73 Q CB -0.300 28.499 28.738 0.102 0.000 0.902 73 Q HN 0.488 nan 8.270 nan 0.000 0.425 74 V N 0.135 120.165 119.914 0.193 0.000 2.358 74 V HA -0.227 3.991 4.120 0.163 0.000 0.246 74 V C 1.784 178.001 176.094 0.205 0.000 1.047 74 V CA 1.654 64.061 62.300 0.179 0.000 1.035 74 V CB -0.570 31.335 31.823 0.135 0.000 0.658 74 V HN 0.257 nan 8.190 nan 0.000 0.452 75 F N 0.320 120.424 119.950 0.257 0.000 2.134 75 F HA -0.107 4.539 4.527 0.199 0.000 0.299 75 F C 2.637 178.542 175.800 0.174 0.000 1.097 75 F CA 1.368 59.499 58.000 0.219 0.000 1.264 75 F CB -0.481 38.639 39.000 0.200 0.000 1.001 75 F HN -0.008 nan 8.300 nan 0.000 0.479 76 R N 0.272 120.963 120.500 0.318 0.000 2.081 76 R HA -0.191 4.247 4.340 0.163 0.000 0.235 76 R C 2.098 178.502 176.300 0.173 0.000 1.131 76 R CA 1.524 57.739 56.100 0.191 0.000 0.960 76 R CB -0.913 29.464 30.300 0.127 0.000 0.856 76 R HN 0.414 nan 8.270 nan 0.000 0.436 77 E N 0.511 120.830 120.200 0.199 0.000 2.106 77 E HA -0.101 4.347 4.350 0.163 0.000 0.192 77 E C 1.868 178.688 176.600 0.366 0.000 0.984 77 E CA 0.887 57.408 56.400 0.202 0.000 0.806 77 E CB 0.071 29.817 29.700 0.077 0.000 0.750 77 E HN 0.308 nan 8.360 nan 0.000 0.458 78 A N 1.506 124.589 122.820 0.438 0.000 1.898 78 A HA -0.192 4.226 4.320 0.163 0.000 0.216 78 A C 2.089 179.724 177.584 0.085 0.000 1.181 78 A CA 1.578 53.761 52.037 0.243 0.000 0.620 78 A CB -0.402 18.660 19.000 0.103 0.000 0.819 78 A HN 0.152 nan 8.150 nan 0.000 0.442 79 K N -0.219 120.243 120.400 0.105 0.000 2.026 79 K HA -0.114 4.304 4.320 0.163 0.000 0.208 79 K C 2.126 178.747 176.600 0.034 0.000 1.048 79 K CA 1.278 57.588 56.287 0.039 0.000 0.929 79 K CB -0.351 32.194 32.500 0.076 0.000 0.713 79 K HN 0.353 nan 8.250 nan 0.000 0.439 80 A N 1.326 124.190 122.820 0.074 0.000 2.024 80 A HA -0.178 4.240 4.320 0.163 0.000 0.220 80 A C 1.633 179.252 177.584 0.059 0.000 1.164 80 A CA 1.630 53.704 52.037 0.061 0.000 0.643 80 A CB -0.363 18.678 19.000 0.068 0.000 0.806 80 A HN 0.465 nan 8.150 nan 0.000 0.451 81 E N -1.881 118.372 120.200 0.088 0.000 2.481 81 E HA 0.188 4.636 4.350 0.163 0.000 0.195 81 E C 1.108 177.714 176.600 0.010 0.000 1.047 81 E CA 0.440 56.889 56.400 0.081 0.000 0.867 81 E CB -0.008 29.791 29.700 0.165 0.000 0.858 81 E HN 0.772 nan 8.360 nan 0.000 0.513 82 G N 0.927 109.708 108.800 -0.032 0.000 2.175 82 G HA2 -0.211 3.847 3.960 0.163 0.000 0.182 82 G HA3 -0.211 3.847 3.960 0.163 0.000 0.182 82 G C 0.251 175.053 174.900 -0.163 0.000 1.003 82 G CA -0.316 44.743 45.100 -0.069 0.000 0.666 82 G HN 0.236 nan 8.290 nan 0.000 0.506 83 C N 1.496 120.636 119.300 -0.267 0.000 2.632 83 C HA 0.441 4.999 4.460 0.163 0.000 0.415 83 C C 0.841 175.542 174.990 -0.483 0.000 1.332 83 C CA -0.265 58.374 59.018 -0.631 0.000 1.874 83 C CB 0.752 27.956 27.740 -0.894 0.000 2.596 83 C HN 0.479 nan 8.230 nan 0.000 0.590 84 D N 3.301 123.427 120.400 -0.456 0.000 2.498 84 D HA 0.272 5.010 4.640 0.163 0.000 0.229 84 D C -0.227 176.064 176.300 -0.014 0.000 1.188 84 D CA 0.222 54.140 54.000 -0.137 0.000 1.028 84 D CB -0.228 40.561 40.800 -0.018 0.000 1.087 84 D HN 0.446 nan 8.370 nan 0.000 0.510 85 I N 2.161 122.727 120.570 -0.007 0.000 2.389 85 I HA 0.179 4.447 4.170 0.163 0.000 0.288 85 I C 0.244 176.403 176.117 0.069 0.000 0.999 85 I CA -0.686 60.679 61.300 0.108 0.000 1.129 85 I CB 2.083 40.185 38.000 0.170 0.000 1.288 85 I HN -0.044 nan 8.210 nan 0.000 0.444 86 T N 7.139 121.731 114.554 0.063 0.000 2.767 86 T HA 0.562 5.010 4.350 0.163 0.000 0.288 86 T C -0.050 174.658 174.700 0.014 0.000 0.963 86 T CA -0.214 61.904 62.100 0.030 0.000 1.019 86 T CB 0.805 69.686 68.868 0.022 0.000 0.923 86 T HN 0.281 nan 8.240 nan 0.000 0.468 87 I N 4.341 124.910 120.570 -0.001 0.000 2.362 87 I HA 0.438 4.706 4.170 0.163 0.000 0.289 87 I C -0.309 175.784 176.117 -0.040 0.000 0.994 87 I CA -0.706 60.577 61.300 -0.028 0.000 1.158 87 I CB 1.352 39.336 38.000 -0.027 0.000 1.315 87 I HN 0.453 nan 8.210 nan 0.000 0.451 88 I N 7.399 127.951 120.570 -0.031 0.000 2.354 88 I HA 0.322 4.590 4.170 0.163 0.000 0.286 88 I C -0.450 175.650 176.117 -0.027 0.000 1.007 88 I CA -0.507 60.778 61.300 -0.025 0.000 1.167 88 I CB 1.184 39.183 38.000 -0.001 0.000 1.320 88 I HN 0.337 nan 8.210 nan 0.000 0.458 89 L N 6.895 128.057 121.223 -0.103 0.000 2.270 89 L HA 0.378 4.816 4.340 0.163 0.000 0.286 89 L C 0.392 177.235 176.870 -0.046 0.000 1.059 89 L CA -0.109 54.630 54.840 -0.168 0.000 0.839 89 L CB 0.601 42.403 42.059 -0.428 0.000 1.221 89 L HN 0.674 nan 8.230 nan 0.000 0.431 90 S N 0.000 115.727 115.700 0.044 0.000 2.498 90 S HA 0.000 4.568 4.470 0.163 0.000 0.327 90 S CA 0.000 58.236 58.200 0.060 0.000 1.107 90 S CB 0.000 63.235 63.200 0.058 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517