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 3ad7_1_D DATA FIRST_RESID 1 DATA SEQUENCE MMLIECPNCG PRNENEFKYG GEAHVAYPED PNALSDKEWS RYLFYRGNKK DATA SEQUENCE GIFAERWVHS GGCRKWFNAL RDTVSYEFKA VYRAGEARPQ L 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 0.000 176.342 176.300 0.071 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 M N 3.421 123.074 119.600 0.088 0.000 2.250 2 M HA 0.178 4.659 4.480 0.000 0.000 0.337 2 M C -0.657 175.653 176.300 0.017 0.000 1.161 2 M CA 0.072 55.428 55.300 0.094 0.000 1.088 2 M CB 0.297 32.981 32.600 0.140 0.000 1.639 2 M HN 0.641 nan 8.290 nan 0.000 0.447 3 L N 5.293 126.509 121.223 -0.012 0.000 2.265 3 L HA 0.513 4.853 4.340 0.000 0.000 0.289 3 L C -0.688 175.994 176.870 -0.315 0.000 1.033 3 L CA 0.098 54.877 54.840 -0.102 0.000 0.814 3 L CB 0.655 42.676 42.059 -0.062 0.000 1.203 3 L HN 0.497 nan 8.230 nan 0.000 0.423 4 I N 3.684 123.962 120.570 -0.487 0.000 2.404 4 I HA 0.302 4.473 4.170 0.000 0.000 0.293 4 I C 0.077 175.766 176.117 -0.713 0.000 0.992 4 I CA -0.656 60.055 61.300 -0.980 0.000 1.149 4 I CB 1.822 38.885 38.000 -1.562 0.000 1.315 4 I HN 0.558 nan 8.210 nan 0.000 0.446 5 E N 5.626 125.400 120.200 -0.710 0.000 1.963 5 E HA 0.139 4.489 4.350 0.000 0.000 0.274 5 E C -0.730 175.530 176.600 -0.567 0.000 1.061 5 E CA -0.517 55.602 56.400 -0.468 0.000 0.847 5 E CB 0.834 30.318 29.700 -0.359 0.000 1.083 5 E HN 0.677 nan 8.360 nan 0.000 0.402 6 C N 6.719 125.739 119.300 -0.466 0.000 2.648 6 C HA 0.186 4.646 4.460 0.000 0.000 0.419 6 C C -1.256 173.433 174.990 -0.502 0.000 1.352 6 C CA -1.639 57.008 59.018 -0.617 0.000 1.816 6 C CB 0.184 27.773 27.740 -0.252 0.000 2.598 6 C HN 0.707 nan 8.230 nan 0.000 0.598 7 P HA -0.047 nan 4.420 nan 0.000 0.223 7 P C 0.847 178.047 177.300 -0.166 0.000 1.151 7 P CA 1.379 64.289 63.100 -0.317 0.000 0.787 7 P CB 0.022 31.560 31.700 -0.270 0.000 0.788 8 N N -1.320 117.299 118.700 -0.135 0.000 2.278 8 N HA -0.023 4.717 4.740 0.000 0.000 0.181 8 N C 1.261 176.754 175.510 -0.028 0.000 1.023 8 N CA 0.985 54.009 53.050 -0.043 0.000 0.862 8 N CB -0.717 37.776 38.487 0.009 0.000 1.003 8 N HN 0.184 nan 8.380 nan 0.000 0.431 9 C N 0.115 119.406 119.300 -0.015 0.000 2.926 9 C HA 0.529 4.989 4.460 0.000 0.000 0.272 9 C C 1.381 176.359 174.990 -0.020 0.000 1.249 9 C CA -0.116 58.916 59.018 0.024 0.000 1.691 9 C CB -0.761 27.072 27.740 0.155 0.000 1.983 9 C HN 0.616 nan 8.230 nan 0.000 0.615 10 G N 1.637 110.390 108.800 -0.079 0.000 2.681 10 G HA2 -0.115 3.845 3.960 0.000 0.000 0.220 10 G HA3 -0.115 3.845 3.960 0.000 0.000 0.220 10 G C -3.168 171.668 174.900 -0.106 0.000 1.353 10 G CA -0.969 44.075 45.100 -0.093 0.000 0.872 10 G HN 0.135 nan 8.290 nan 0.000 0.557 11 P HA 0.469 nan 4.420 nan 0.000 0.271 11 P C -0.168 177.109 177.300 -0.040 0.000 1.220 11 P CA 0.173 63.211 63.100 -0.103 0.000 0.768 11 P CB 0.808 32.453 31.700 -0.092 0.000 0.848 12 R N 1.990 122.492 120.500 0.003 0.000 2.739 12 R HA 0.388 4.728 4.340 0.000 0.000 0.271 12 R C -0.284 176.096 176.300 0.135 0.000 1.010 12 R CA -1.018 55.125 56.100 0.072 0.000 0.897 12 R CB 0.993 31.321 30.300 0.047 0.000 1.236 12 R HN 0.328 nan 8.270 nan 0.000 0.466 13 N N 1.850 120.613 118.700 0.105 0.000 2.479 13 N HA -0.033 4.707 4.740 0.000 0.000 0.257 13 N C 1.153 176.782 175.510 0.199 0.000 1.232 13 N CA 0.155 53.263 53.050 0.097 0.000 0.920 13 N CB 0.667 39.193 38.487 0.065 0.000 1.105 13 N HN 0.568 nan 8.380 nan 0.000 0.444 14 E N 0.696 120.972 120.200 0.127 0.000 2.160 14 E HA -0.270 4.081 4.350 0.000 0.000 0.195 14 E C 0.551 177.318 176.600 0.279 0.000 0.991 14 E CA 1.239 57.729 56.400 0.150 0.000 0.810 14 E CB -0.284 29.443 29.700 0.045 0.000 0.742 14 E HN 0.567 nan 8.360 nan 0.000 0.466 15 N N 1.244 120.049 118.700 0.175 0.000 2.515 15 N HA -0.103 4.637 4.740 0.000 0.000 0.191 15 N C 0.714 176.279 175.510 0.091 0.000 1.182 15 N CA 0.491 53.625 53.050 0.140 0.000 0.879 15 N CB 0.011 38.551 38.487 0.089 0.000 0.984 15 N HN 0.367 nan 8.380 nan 0.000 0.453 16 E N -0.742 119.491 120.200 0.057 0.000 2.489 16 E HA 0.099 4.449 4.350 0.000 0.000 0.193 16 E C -0.644 175.780 176.600 -0.293 0.000 1.057 16 E CA 0.216 56.524 56.400 -0.153 0.000 0.866 16 E CB 0.071 29.608 29.700 -0.272 0.000 0.916 16 E HN 0.323 nan 8.360 nan 0.000 0.500 17 F N 0.279 120.318 119.950 0.148 0.000 2.593 17 F HA 0.410 4.937 4.527 0.000 0.000 0.320 17 F C 0.254 176.189 175.800 0.225 0.000 1.060 17 F CA -1.036 57.082 58.000 0.196 0.000 0.940 17 F CB 1.568 40.679 39.000 0.185 0.000 1.268 17 F HN -0.441 nan 8.300 nan 0.000 0.475 18 K N 0.611 121.207 120.400 0.326 0.000 2.203 18 K HA 0.369 4.689 4.320 0.000 0.000 0.251 18 K C -1.658 175.030 176.600 0.146 0.000 0.944 18 K CA -1.000 55.405 56.287 0.197 0.000 0.829 18 K CB 1.983 34.498 32.500 0.025 0.000 1.125 18 K HN 0.519 nan 8.250 nan 0.000 0.430 19 Y N -0.015 120.192 120.300 -0.155 0.000 2.304 19 Y HA 0.305 4.855 4.550 0.000 0.000 0.328 19 Y C 0.891 176.593 175.900 -0.330 0.000 1.123 19 Y CA 0.019 57.789 58.100 -0.549 0.000 1.218 19 Y CB 1.412 39.527 38.460 -0.575 0.000 1.207 19 Y HN 0.777 nan 8.280 nan 0.000 0.495 20 G N 2.855 111.154 108.800 -0.836 0.000 3.519 20 G HA2 0.423 4.384 3.960 0.000 0.000 0.269 20 G HA3 0.423 4.384 3.960 0.000 0.000 0.269 20 G C 0.635 175.198 174.900 -0.562 0.000 1.028 20 G CA 0.192 45.093 45.100 -0.332 0.000 0.809 20 G HN 1.279 nan 8.290 nan 0.000 0.521 21 G N 0.698 108.758 108.800 -1.233 0.000 2.575 21 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 21 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 21 G C 0.111 174.748 174.900 -0.440 0.000 1.264 21 G CA 0.097 44.815 45.100 -0.636 0.000 0.935 21 G HN 0.708 nan 8.290 nan 0.000 0.568 22 E N 0.730 120.833 120.200 -0.161 0.000 2.414 22 E HA 0.453 4.804 4.350 0.000 0.000 0.263 22 E C 0.852 177.244 176.600 -0.347 0.000 1.000 22 E CA 0.081 56.311 56.400 -0.283 0.000 0.914 22 E CB 0.301 29.997 29.700 -0.005 0.000 0.948 22 E HN 1.124 nan 8.360 nan 0.000 0.444 23 A N 4.034 126.580 122.820 -0.457 0.000 2.286 23 A HA 0.261 4.582 4.320 0.000 0.000 0.286 23 A C -0.260 177.137 177.584 -0.312 0.000 1.097 23 A CA -0.136 51.605 52.037 -0.494 0.000 0.821 23 A CB 0.320 18.887 19.000 -0.722 0.000 1.076 23 A HN 1.019 nan 8.150 nan 0.000 0.490 24 H N -1.585 117.451 119.070 -0.056 0.000 2.969 24 H HA -0.129 4.427 4.556 0.000 0.000 0.269 24 H C -0.632 174.696 175.328 0.001 0.000 1.230 24 H CA 0.710 56.753 56.048 -0.008 0.000 1.123 24 H CB -2.421 27.352 29.762 0.018 0.000 1.289 24 H HN 0.386 nan 8.280 nan 0.000 0.364 25 V N 0.496 120.442 119.914 0.054 0.000 2.304 25 V HA 0.610 4.731 4.120 0.000 0.000 0.269 25 V C 0.993 177.162 176.094 0.125 0.000 1.036 25 V CA -0.044 62.306 62.300 0.084 0.000 0.840 25 V CB 1.357 33.207 31.823 0.045 0.000 1.036 25 V HN 0.549 nan 8.190 nan 0.000 0.466 26 A N 4.324 127.221 122.820 0.128 0.000 2.340 26 A HA 0.557 4.877 4.320 0.000 0.000 0.268 26 A C -0.468 177.197 177.584 0.135 0.000 1.100 26 A CA -0.362 51.747 52.037 0.120 0.000 0.803 26 A CB 0.196 19.239 19.000 0.072 0.000 1.043 26 A HN 0.735 nan 8.150 nan 0.000 0.488 27 Y N 2.654 122.931 120.300 -0.040 0.000 2.712 27 Y HA 0.273 4.823 4.550 0.000 0.000 0.333 27 Y C -1.922 173.826 175.900 -0.254 0.000 1.225 27 Y CA -1.199 56.737 58.100 -0.273 0.000 1.499 27 Y CB 0.058 38.436 38.460 -0.136 0.000 1.288 27 Y HN 0.472 nan 8.280 nan 0.000 0.575 28 P HA 0.027 nan 4.420 nan 0.000 0.271 28 P C 0.213 177.287 177.300 -0.377 0.000 1.216 28 P CA 0.021 62.832 63.100 -0.482 0.000 0.771 28 P CB 0.920 32.355 31.700 -0.442 0.000 0.864 29 E N 1.431 121.524 120.200 -0.179 0.000 2.130 29 E HA -0.195 4.155 4.350 0.000 0.000 0.196 29 E C 0.162 176.691 176.600 -0.118 0.000 0.998 29 E CA 1.581 57.920 56.400 -0.100 0.000 0.806 29 E CB -0.163 29.501 29.700 -0.061 0.000 0.738 29 E HN 0.393 nan 8.360 nan 0.000 0.459 30 D N -2.218 118.087 120.400 -0.160 0.000 2.336 30 D HA 0.189 4.829 4.640 0.000 0.000 0.248 30 D C -2.306 173.857 176.300 -0.228 0.000 1.326 30 D CA -1.936 51.965 54.000 -0.164 0.000 0.973 30 D CB 1.363 42.097 40.800 -0.110 0.000 1.255 30 D HN -0.191 nan 8.370 nan 0.000 0.558 31 P HA -0.059 nan 4.420 nan 0.000 0.220 31 P C 0.973 178.022 177.300 -0.418 0.000 1.148 31 P CA 0.652 63.472 63.100 -0.466 0.000 0.803 31 P CB 0.339 31.582 31.700 -0.761 0.000 0.782 32 N N -0.162 118.352 118.700 -0.311 0.000 2.309 32 N HA -0.079 4.661 4.740 0.000 0.000 0.182 32 N C 1.555 176.966 175.510 -0.166 0.000 1.018 32 N CA 1.241 54.148 53.050 -0.238 0.000 0.876 32 N CB -0.631 37.749 38.487 -0.177 0.000 0.972 32 N HN 0.114 nan 8.380 nan 0.000 0.434 33 A N 0.771 123.506 122.820 -0.141 0.000 2.209 33 A HA 0.101 4.421 4.320 0.000 0.000 0.212 33 A C 1.045 178.583 177.584 -0.077 0.000 1.158 33 A CA 0.227 52.207 52.037 -0.095 0.000 0.742 33 A CB -0.152 18.799 19.000 -0.083 0.000 0.790 33 A HN 0.131 nan 8.150 nan 0.000 0.472 34 L N 1.090 122.259 121.223 -0.090 0.000 2.357 34 L HA 0.283 4.623 4.340 0.000 0.000 0.273 34 L C 0.824 177.685 176.870 -0.015 0.000 1.080 34 L CA -0.667 54.156 54.840 -0.029 0.000 0.803 34 L CB 1.614 43.694 42.059 0.034 0.000 1.174 34 L HN 0.356 nan 8.230 nan 0.000 0.443 35 S N -0.106 115.605 115.700 0.020 0.000 2.589 35 S HA 0.026 4.496 4.470 0.000 0.000 0.265 35 S C 0.542 175.199 174.600 0.094 0.000 1.342 35 S CA -0.714 57.506 58.200 0.034 0.000 1.005 35 S CB 0.974 64.193 63.200 0.030 0.000 0.909 35 S HN 0.581 nan 8.310 nan 0.000 0.555 36 D N 0.754 121.211 120.400 0.095 0.000 2.158 36 D HA -0.117 4.523 4.640 0.000 0.000 0.197 36 D C 1.741 178.152 176.300 0.186 0.000 0.995 36 D CA 1.392 55.493 54.000 0.167 0.000 0.846 36 D CB -0.198 40.678 40.800 0.127 0.000 0.941 36 D HN 0.701 nan 8.370 nan 0.000 0.456 37 K N 0.606 121.072 120.400 0.109 0.000 2.002 37 K HA -0.165 4.155 4.320 0.000 0.000 0.209 37 K C 1.904 178.535 176.600 0.052 0.000 1.048 37 K CA 1.281 57.607 56.287 0.064 0.000 0.930 37 K CB 0.051 32.563 32.500 0.019 0.000 0.714 37 K HN 0.115 nan 8.250 nan 0.000 0.438 38 E N -0.296 119.949 120.200 0.074 0.000 2.077 38 E HA -0.216 4.134 4.350 0.000 0.000 0.193 38 E C 1.730 178.434 176.600 0.174 0.000 0.989 38 E CA 1.105 57.552 56.400 0.079 0.000 0.800 38 E CB -0.238 29.506 29.700 0.074 0.000 0.746 38 E HN 0.506 nan 8.360 nan 0.000 0.452 39 W N 1.664 122.969 121.300 0.008 0.000 2.358 39 W HA -0.238 4.422 4.660 0.000 0.000 0.303 39 W C 2.513 179.074 176.519 0.070 0.000 1.208 39 W CA 1.678 59.044 57.345 0.036 0.000 1.274 39 W CB -0.078 29.392 29.460 0.017 0.000 1.138 39 W HN 0.146 nan 8.180 nan 0.000 0.515 40 S N 0.932 116.688 115.700 0.093 0.000 2.400 40 S HA -0.243 4.227 4.470 0.000 0.000 0.232 40 S C 1.728 176.382 174.600 0.089 0.000 1.025 40 S CA 1.344 59.601 58.200 0.095 0.000 0.993 40 S CB -0.452 62.904 63.200 0.261 0.000 0.808 40 S HN 0.143 nan 8.310 nan 0.000 0.478 41 R N 0.092 120.586 120.500 -0.010 0.000 2.090 41 R HA 0.162 4.502 4.340 0.000 0.000 0.228 41 R C 2.051 178.339 176.300 -0.020 0.000 1.110 41 R CA 1.387 57.473 56.100 -0.023 0.000 0.973 41 R CB -1.517 28.700 30.300 -0.139 0.000 0.869 41 R HN 0.692 nan 8.270 nan 0.000 0.440 42 Y N 0.818 120.991 120.300 -0.212 0.000 2.145 42 Y HA -0.140 4.410 4.550 0.000 0.000 0.286 42 Y C 1.702 177.323 175.900 -0.465 0.000 1.145 42 Y CA 1.588 59.500 58.100 -0.313 0.000 1.148 42 Y CB -0.319 37.908 38.460 -0.388 0.000 0.981 42 Y HN -0.054 nan 8.280 nan 0.000 0.507 43 L N -1.593 119.050 121.223 -0.966 0.000 2.046 43 L HA -0.197 4.144 4.340 0.000 0.000 0.208 43 L C 1.368 177.632 176.870 -1.010 0.000 1.077 43 L CA 1.550 55.631 54.840 -1.265 0.000 0.747 43 L CB -0.415 40.562 42.059 -1.803 0.000 0.896 43 L HN 0.237 nan 8.230 nan 0.000 0.432 44 F N -3.382 116.472 119.950 -0.160 0.000 2.831 44 F HA 0.224 4.751 4.527 0.000 0.000 0.334 44 F C 0.102 175.809 175.800 -0.156 0.000 1.071 44 F CA -1.035 56.885 58.000 -0.134 0.000 1.172 44 F CB 0.095 39.023 39.000 -0.121 0.000 1.054 44 F HN -0.219 nan 8.300 nan 0.000 0.572 45 Y N 1.611 121.907 120.300 -0.007 0.000 2.331 45 Y HA 0.673 5.223 4.550 0.000 0.000 0.338 45 Y C 0.422 176.308 175.900 -0.023 0.000 0.992 45 Y CA -0.926 57.178 58.100 0.006 0.000 1.121 45 Y CB 1.028 39.499 38.460 0.018 0.000 1.184 45 Y HN -0.327 nan 8.280 nan 0.000 0.469 46 R N 1.078 121.642 120.500 0.108 0.000 2.808 46 R HA 0.443 4.783 4.340 0.000 0.000 0.272 46 R C -0.224 176.161 176.300 0.141 0.000 0.995 46 R CA -1.223 54.941 56.100 0.107 0.000 0.917 46 R CB 1.514 31.857 30.300 0.071 0.000 1.217 46 R HN 0.847 nan 8.270 nan 0.000 0.471 47 G N 0.610 109.532 108.800 0.204 0.000 2.484 47 G HA2 -0.055 3.905 3.960 0.000 0.000 0.235 47 G HA3 -0.055 3.905 3.960 0.000 0.000 0.235 47 G C 0.302 175.289 174.900 0.146 0.000 1.282 47 G CA 0.117 45.367 45.100 0.250 0.000 0.857 47 G HN 0.490 nan 8.290 nan 0.000 0.571 48 N N -0.309 118.364 118.700 -0.045 0.000 2.588 48 N HA 0.035 4.775 4.740 0.000 0.000 0.298 48 N C 0.063 175.371 175.510 -0.337 0.000 1.718 48 N CA -0.478 52.408 53.050 -0.273 0.000 0.888 48 N CB 0.212 38.615 38.487 -0.141 0.000 1.389 48 N HN 0.542 nan 8.380 nan 0.000 0.491 49 K N 1.091 121.264 120.400 -0.379 0.000 2.530 49 K HA -0.096 4.224 4.320 0.000 0.000 0.280 49 K C -0.036 176.427 176.600 -0.227 0.000 1.004 49 K CA 0.360 56.533 56.287 -0.191 0.000 1.071 49 K CB 0.420 32.967 32.500 0.078 0.000 0.876 49 K HN 0.092 nan 8.250 nan 0.000 0.487 50 K N 3.583 123.926 120.400 -0.096 0.000 2.266 50 K HA 0.317 4.637 4.320 0.000 0.000 0.274 50 K C -0.323 176.274 176.600 -0.005 0.000 1.090 50 K CA 0.225 56.478 56.287 -0.057 0.000 0.925 50 K CB 0.362 32.838 32.500 -0.040 0.000 1.225 50 K HN 0.870 nan 8.250 nan 0.000 0.458 51 G N 3.125 111.936 108.800 0.019 0.000 2.270 51 G HA2 -0.078 3.882 3.960 0.000 0.000 0.268 51 G HA3 -0.078 3.882 3.960 0.000 0.000 0.268 51 G C -0.910 174.053 174.900 0.106 0.000 1.312 51 G CA -1.019 44.114 45.100 0.055 0.000 1.050 51 G HN 0.478 nan 8.290 nan 0.000 0.474 52 I N 1.098 121.741 120.570 0.122 0.000 2.581 52 I HA 0.373 4.543 4.170 0.000 0.000 0.285 52 I C -0.197 176.077 176.117 0.262 0.000 1.129 52 I CA 0.277 61.674 61.300 0.163 0.000 1.397 52 I CB 0.178 38.252 38.000 0.123 0.000 1.399 52 I HN 0.409 nan 8.210 nan 0.000 0.537 53 F N 6.763 126.759 119.950 0.076 0.000 2.507 53 F HA 0.673 5.200 4.527 0.000 0.000 0.325 53 F C -0.015 175.860 175.800 0.124 0.000 1.116 53 F CA -1.191 56.861 58.000 0.086 0.000 0.930 53 F CB 1.424 40.463 39.000 0.066 0.000 1.146 53 F HN 0.429 nan 8.300 nan 0.000 0.447 54 A N 6.096 128.742 122.820 -0.290 0.000 2.350 54 A HA 0.525 4.845 4.320 0.000 0.000 0.293 54 A C -0.437 176.726 177.584 -0.702 0.000 1.231 54 A CA -0.236 51.651 52.037 -0.251 0.000 0.883 54 A CB -0.377 18.641 19.000 0.031 0.000 1.133 54 A HN 0.825 nan 8.150 nan 0.000 0.533 55 E N 2.505 122.442 120.200 -0.438 0.000 2.423 55 E HA 0.751 5.101 4.350 0.000 0.000 0.269 55 E C -0.911 175.436 176.600 -0.422 0.000 0.948 55 E CA -1.208 54.881 56.400 -0.517 0.000 0.802 55 E CB 1.413 30.965 29.700 -0.247 0.000 1.339 55 E HN 0.570 nan 8.360 nan 0.000 0.445 56 R N 0.091 120.228 120.500 -0.605 0.000 2.711 56 R HA 0.527 4.867 4.340 0.000 0.000 0.284 56 R C -1.350 174.519 176.300 -0.718 0.000 0.968 56 R CA -0.675 55.148 56.100 -0.462 0.000 0.924 56 R CB 1.471 31.670 30.300 -0.168 0.000 1.162 56 R HN 0.521 nan 8.270 nan 0.000 0.465 57 W N 0.795 121.687 121.300 -0.679 0.000 2.950 57 W HA 0.553 5.214 4.660 0.000 0.000 0.340 57 W C -0.997 174.951 176.519 -0.951 0.000 1.139 57 W CA -0.808 56.072 57.345 -0.776 0.000 1.188 57 W CB 1.972 30.881 29.460 -0.918 0.000 1.426 57 W HN 0.173 nan 8.180 nan 0.000 0.531 58 V N 2.161 121.776 119.914 -0.497 0.000 2.588 58 V HA 0.323 4.443 4.120 0.000 0.000 0.304 58 V C -0.531 175.599 176.094 0.059 0.000 1.042 58 V CA -0.712 61.225 62.300 -0.605 0.000 0.877 58 V CB 1.391 32.309 31.823 -1.508 0.000 0.996 58 V HN 0.722 nan 8.190 nan 0.000 0.425 59 H N 4.789 123.923 119.070 0.107 0.000 2.966 59 H HA 0.147 4.703 4.556 0.000 0.000 0.217 59 H C 1.465 176.673 175.328 -0.199 0.000 1.906 59 H CA 0.220 56.229 56.048 -0.066 0.000 1.351 59 H CB 0.491 30.262 29.762 0.014 0.000 1.722 59 H HN 0.936 nan 8.280 nan 0.000 0.562 60 S N 0.553 116.202 115.700 -0.085 0.000 2.442 60 S HA -0.103 4.367 4.470 0.000 0.000 0.236 60 S C 2.068 176.551 174.600 -0.195 0.000 1.007 60 S CA 0.717 58.837 58.200 -0.132 0.000 0.965 60 S CB 0.122 63.274 63.200 -0.080 0.000 0.773 60 S HN 0.586 nan 8.310 nan 0.000 0.504 61 G N 0.057 108.699 108.800 -0.263 0.000 3.042 61 G HA2 0.551 4.511 3.960 0.000 0.000 0.212 61 G HA3 0.551 4.511 3.960 0.000 0.000 0.212 61 G C 0.529 175.142 174.900 -0.478 0.000 1.166 61 G CA 0.177 45.112 45.100 -0.275 0.000 0.767 61 G HN 0.704 nan 8.290 nan 0.000 0.546 62 G N -0.356 107.928 108.800 -0.861 0.000 3.341 62 G HA2 0.156 4.116 3.960 0.000 0.000 0.186 62 G HA3 0.156 4.116 3.960 0.000 0.000 0.186 62 G C 1.494 176.061 174.900 -0.554 0.000 1.430 62 G CA 0.672 45.161 45.100 -1.018 0.000 0.961 62 G HN 0.522 nan 8.290 nan 0.000 0.767 63 C N -0.097 118.939 119.300 -0.441 0.000 2.500 63 C HA 0.416 4.876 4.460 0.000 0.000 0.273 63 C C 1.615 176.564 174.990 -0.068 0.000 1.428 63 C CA 0.501 59.442 59.018 -0.129 0.000 1.766 63 C CB -1.231 26.513 27.740 0.008 0.000 1.817 63 C HN 0.689 nan 8.230 nan 0.000 0.543 64 R N -0.458 119.981 120.500 -0.102 0.000 3.878 64 R HA -0.119 4.222 4.340 0.000 0.000 0.330 64 R C -0.792 175.534 176.300 0.042 0.000 1.186 64 R CA 0.865 56.939 56.100 -0.043 0.000 0.885 64 R CB -1.551 28.727 30.300 -0.037 0.000 1.377 64 R HN 0.557 nan 8.270 nan 0.000 0.523 65 K N 0.234 120.707 120.400 0.121 0.000 2.110 65 K HA 0.258 4.578 4.320 0.000 0.000 0.263 65 K C 0.027 176.776 176.600 0.248 0.000 0.975 65 K CA -0.367 56.051 56.287 0.219 0.000 0.895 65 K CB 0.628 33.266 32.500 0.230 0.000 1.060 65 K HN -0.002 nan 8.250 nan 0.000 0.448 66 W N 3.197 124.617 121.300 0.200 0.000 2.316 66 W HA 0.337 4.997 4.660 0.000 0.000 0.321 66 W C 0.338 176.987 176.519 0.217 0.000 1.203 66 W CA -0.064 57.353 57.345 0.120 0.000 1.214 66 W CB 0.417 29.887 29.460 0.017 0.000 1.169 66 W HN 0.536 nan 8.180 nan 0.000 0.561 67 F N 0.332 120.418 119.950 0.226 0.000 2.789 67 F HA 0.591 5.119 4.527 0.000 0.000 0.319 67 F C -0.898 174.891 175.800 -0.019 0.000 1.168 67 F CA -1.486 56.556 58.000 0.069 0.000 0.934 67 F CB 0.972 39.989 39.000 0.027 0.000 1.375 67 F HN 0.123 nan 8.300 nan 0.000 0.480 68 N N 0.435 119.081 118.700 -0.090 0.000 2.328 68 N HA 0.815 5.555 4.740 0.000 0.000 0.299 68 N C -1.503 173.872 175.510 -0.224 0.000 1.179 68 N CA -0.581 52.206 53.050 -0.439 0.000 0.793 68 N CB 2.105 39.908 38.487 -1.140 0.000 1.366 68 N HN 1.047 nan 8.380 nan 0.000 0.493 69 A N 0.611 123.434 122.820 0.004 0.000 2.587 69 A HA 0.666 4.986 4.320 0.000 0.000 0.293 69 A C -1.494 176.330 177.584 0.400 0.000 1.087 69 A CA -0.610 51.652 52.037 0.376 0.000 0.692 69 A CB 1.062 20.467 19.000 0.675 0.000 1.291 69 A HN 0.495 nan 8.150 nan 0.000 0.407 70 L N 1.437 122.929 121.223 0.449 0.000 2.287 70 L HA 0.701 5.041 4.340 0.000 0.000 0.287 70 L C 0.270 177.283 176.870 0.238 0.000 1.022 70 L CA -0.347 54.676 54.840 0.304 0.000 0.814 70 L CB 1.369 43.580 42.059 0.254 0.000 1.217 70 L HN 0.807 nan 8.230 nan 0.000 0.420 71 R N 1.831 122.418 120.500 0.144 0.000 2.628 71 R HA 0.234 4.574 4.340 0.000 0.000 0.288 71 R C -1.157 175.181 176.300 0.063 0.000 0.980 71 R CA -0.753 55.316 56.100 -0.050 0.000 0.891 71 R CB 1.982 32.062 30.300 -0.366 0.000 1.188 71 R HN 0.524 nan 8.270 nan 0.000 0.450 72 D N 2.430 122.852 120.400 0.036 0.000 2.358 72 D HA -0.023 4.617 4.640 0.000 0.000 0.258 72 D C 0.718 177.079 176.300 0.101 0.000 1.223 72 D CA 0.286 54.331 54.000 0.076 0.000 0.886 72 D CB 1.525 42.360 40.800 0.058 0.000 1.120 72 D HN 0.667 nan 8.370 nan 0.000 0.482 73 T N 0.456 115.070 114.554 0.100 0.000 3.148 73 T HA 0.027 4.377 4.350 0.000 0.000 0.253 73 T C 1.553 176.371 174.700 0.197 0.000 1.134 73 T CA 0.131 62.294 62.100 0.105 0.000 1.051 73 T CB 0.172 69.020 68.868 -0.033 0.000 0.959 73 T HN 0.193 nan 8.240 nan 0.000 0.525 74 V N 1.644 121.631 119.914 0.123 0.000 2.521 74 V HA 0.041 4.161 4.120 0.000 0.000 0.239 74 V C 2.914 178.937 176.094 -0.119 0.000 1.053 74 V CA 1.280 63.601 62.300 0.034 0.000 1.073 74 V CB -0.182 31.635 31.823 -0.009 0.000 0.746 74 V HN 0.676 nan 8.190 nan 0.000 0.476 75 S N -1.721 113.939 115.700 -0.067 0.000 2.501 75 S HA -0.066 4.404 4.470 0.000 0.000 0.220 75 S C 1.049 175.590 174.600 -0.098 0.000 0.997 75 S CA 0.314 58.426 58.200 -0.147 0.000 0.919 75 S CB -0.189 62.981 63.200 -0.049 0.000 0.778 75 S HN 0.512 nan 8.310 nan 0.000 0.523 76 Y N 0.425 120.691 120.300 -0.057 0.000 4.729 76 Y HA -0.168 4.382 4.550 0.000 0.000 0.239 76 Y C 0.189 176.006 175.900 -0.139 0.000 1.043 76 Y CA 0.293 58.333 58.100 -0.101 0.000 2.045 76 Y CB -2.577 35.851 38.460 -0.053 0.000 1.599 76 Y HN 0.710 nan 8.280 nan 0.000 0.655 77 E N 0.536 120.767 120.200 0.052 0.000 2.289 77 E HA 0.415 4.765 4.350 0.000 0.000 0.278 77 E C -0.364 176.233 176.600 -0.005 0.000 1.032 77 E CA -0.485 55.948 56.400 0.055 0.000 0.854 77 E CB 0.447 30.186 29.700 0.066 0.000 1.046 77 E HN 0.060 nan 8.360 nan 0.000 0.409 78 F N 3.673 123.675 119.950 0.087 0.000 2.429 78 F HA 0.151 4.678 4.527 0.000 0.000 0.348 78 F C 1.383 177.234 175.800 0.086 0.000 1.109 78 F CA -0.139 57.916 58.000 0.091 0.000 1.232 78 F CB 1.018 40.044 39.000 0.043 0.000 1.157 78 F HN 0.458 nan 8.300 nan 0.000 0.564 79 K N 1.773 122.337 120.400 0.273 0.000 2.370 79 K HA 0.502 4.822 4.320 0.000 0.000 0.194 79 K C -0.119 176.599 176.600 0.196 0.000 1.070 79 K CA 0.333 56.734 56.287 0.191 0.000 0.998 79 K CB 0.662 33.247 32.500 0.142 0.000 0.911 79 K HN 0.567 nan 8.250 nan 0.000 0.533 80 A N 0.319 123.303 122.820 0.275 0.000 2.599 80 A HA 0.592 4.912 4.320 0.000 0.000 0.294 80 A C -1.472 176.333 177.584 0.368 0.000 1.055 80 A CA -0.610 51.584 52.037 0.261 0.000 0.683 80 A CB 1.370 20.500 19.000 0.216 0.000 1.278 80 A HN -0.148 nan 8.150 nan 0.000 0.412 81 V N 1.662 121.758 119.914 0.304 0.000 2.735 81 V HA 0.840 4.960 4.120 0.000 0.000 0.310 81 V C -0.877 175.448 176.094 0.385 0.000 1.061 81 V CA -0.429 62.055 62.300 0.305 0.000 0.913 81 V CB 1.524 33.370 31.823 0.040 0.000 1.005 81 V HN 1.287 nan 8.190 nan 0.000 0.428 82 Y N 1.323 121.733 120.300 0.183 0.000 2.670 82 Y HA 0.774 5.325 4.550 0.000 0.000 0.334 82 Y C -0.495 175.524 175.900 0.199 0.000 1.185 82 Y CA -1.542 56.644 58.100 0.143 0.000 1.053 82 Y CB 1.263 39.804 38.460 0.134 0.000 1.298 82 Y HN 0.405 nan 8.280 nan 0.000 0.459 83 R N 1.212 121.847 120.500 0.225 0.000 2.528 83 R HA 0.700 5.040 4.340 0.000 0.000 0.271 83 R C -0.267 176.126 176.300 0.155 0.000 1.056 83 R CA -0.444 55.756 56.100 0.166 0.000 1.117 83 R CB 1.222 31.609 30.300 0.145 0.000 1.085 83 R HN 0.881 nan 8.270 nan 0.000 0.530 84 A N 0.884 123.795 122.820 0.152 0.000 2.540 84 A HA 0.362 4.682 4.320 0.000 0.000 0.239 84 A C 1.289 178.953 177.584 0.133 0.000 1.061 84 A CA 0.912 53.023 52.037 0.123 0.000 0.758 84 A CB -0.385 18.698 19.000 0.137 0.000 0.991 84 A HN 0.915 nan 8.150 nan 0.000 0.502 85 G N 1.350 110.234 108.800 0.140 0.000 2.336 85 G HA2 -0.224 3.736 3.960 0.000 0.000 0.233 85 G HA3 -0.224 3.736 3.960 0.000 0.000 0.233 85 G C 0.198 175.204 174.900 0.176 0.000 1.053 85 G CA 0.428 45.610 45.100 0.137 0.000 0.625 85 G HN 0.899 nan 8.290 nan 0.000 0.511 86 E N 1.414 121.757 120.200 0.238 0.000 2.398 86 E HA 0.515 4.865 4.350 0.000 0.000 0.263 86 E C 0.762 177.561 176.600 0.330 0.000 1.046 86 E CA 0.037 56.601 56.400 0.273 0.000 0.908 86 E CB 0.975 30.872 29.700 0.328 0.000 0.963 86 E HN 0.748 nan 8.360 nan 0.000 0.431 87 A N 3.171 126.076 122.820 0.142 0.000 2.407 87 A HA 0.111 4.431 4.320 0.000 0.000 0.248 87 A C 0.357 177.884 177.584 -0.096 0.000 1.082 87 A CA -0.291 51.751 52.037 0.009 0.000 0.785 87 A CB 0.355 19.323 19.000 -0.054 0.000 1.020 87 A HN 0.716 nan 8.150 nan 0.000 0.489 88 R N 1.875 122.262 120.500 -0.189 0.000 2.494 88 R HA 0.089 4.430 4.340 0.000 0.000 0.291 88 R C -2.203 173.871 176.300 -0.378 0.000 0.953 88 R CA -0.671 55.256 56.100 -0.287 0.000 1.098 88 R CB -0.003 30.231 30.300 -0.109 0.000 0.911 88 R HN 0.511 nan 8.270 nan 0.000 0.407 89 P HA 0.121 nan 4.420 nan 0.000 0.276 89 P C -1.522 175.684 177.300 -0.156 0.000 1.244 89 P CA -0.437 62.481 63.100 -0.304 0.000 0.801 89 P CB 0.827 32.344 31.700 -0.305 0.000 1.006 90 Q N 0.568 120.313 119.800 -0.092 0.000 2.314 90 Q HA 0.481 4.821 4.340 0.000 0.000 0.259 90 Q C -0.096 175.889 176.000 -0.026 0.000 0.951 90 Q CA -0.293 55.483 55.803 -0.046 0.000 0.909 90 Q CB 0.784 29.500 28.738 -0.036 0.000 1.236 90 Q HN 0.315 nan 8.270 nan 0.000 0.444 91 L N 0.000 121.220 121.223 -0.005 0.000 2.949 91 L HA 0.000 4.340 4.340 0.000 0.000 0.249 91 L CA 0.000 54.846 54.840 0.010 0.000 0.813 91 L CB 0.000 42.076 42.059 0.029 0.000 0.961 91 L HN 0.000 nan 8.230 nan 0.000 0.502