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 1kb4_1_A DATA FIRST_RESID 22 DATA SEQUENCE RICGVCGDRA TGFHFNAMTC EGCKGFFRRS MKRKALFTCP FNGDCRITKD DATA SEQUENCE NRRHCQACRL KRCVDIGMMK EFILTDEEVQ RKREMILKRK EEE 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 22 R HA 0.000 nan 4.340 nan 0.000 0.208 22 R C 0.000 176.252 176.300 -0.080 0.000 0.893 22 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 22 R CB 0.000 30.259 30.300 -0.068 0.000 0.687 23 I N -0.001 120.520 120.570 -0.082 0.000 2.530 23 I HA 0.299 4.470 4.170 0.002 0.000 0.297 23 I C 0.815 176.891 176.117 -0.069 0.000 1.011 23 I CA -1.128 60.135 61.300 -0.062 0.000 1.107 23 I CB 2.394 40.366 38.000 -0.047 0.000 1.285 23 I HN 0.032 nan 8.210 nan 0.000 0.436 24 C N 4.585 123.855 119.300 -0.051 0.000 2.638 24 C HA 0.176 4.637 4.460 0.002 0.000 0.410 24 C C 1.783 176.748 174.990 -0.041 0.000 1.404 24 C CA -0.018 58.975 59.018 -0.042 0.000 1.651 24 C CB -0.655 27.068 27.740 -0.027 0.000 2.495 24 C HN 1.042 nan 8.230 nan 0.000 0.606 25 G N 4.313 113.089 108.800 -0.040 0.000 2.776 25 G HA2 0.072 4.033 3.960 0.002 0.000 0.209 25 G HA3 0.072 4.033 3.960 0.002 0.000 0.209 25 G C 0.979 175.864 174.900 -0.024 0.000 1.145 25 G CA 0.934 46.017 45.100 -0.030 0.000 0.791 25 G HN 0.720 nan 8.290 nan 0.000 0.530 26 V N -0.272 119.626 119.914 -0.027 0.000 2.806 26 V HA -0.007 4.114 4.120 0.002 0.000 0.239 26 V C 2.359 178.424 176.094 -0.048 0.000 1.113 26 V CA 1.377 63.657 62.300 -0.032 0.000 1.137 26 V CB 0.437 32.244 31.823 -0.026 0.000 0.865 26 V HN 0.597 nan 8.190 nan 0.000 0.482 27 C N -0.775 118.494 119.300 -0.051 0.000 3.491 27 C HA 0.707 5.168 4.460 0.002 0.000 0.298 27 C C 1.862 176.822 174.990 -0.050 0.000 1.424 27 C CA -0.009 58.972 59.018 -0.062 0.000 1.772 27 C CB 0.119 27.811 27.740 -0.081 0.000 2.447 27 C HN 0.885 nan 8.230 nan 0.000 0.670 28 G N 1.247 110.021 108.800 -0.042 0.000 2.234 28 G HA2 -0.236 3.725 3.960 0.002 0.000 0.260 28 G HA3 -0.236 3.725 3.960 0.002 0.000 0.260 28 G C -0.150 174.728 174.900 -0.037 0.000 0.987 28 G CA 0.639 45.717 45.100 -0.038 0.000 0.625 28 G HN 0.674 nan 8.290 nan 0.000 0.532 29 D N 0.857 121.235 120.400 -0.038 0.000 2.354 29 D HA 0.540 5.181 4.640 0.002 0.000 0.238 29 D C 1.236 177.518 176.300 -0.030 0.000 1.250 29 D CA 0.649 54.629 54.000 -0.033 0.000 0.911 29 D CB 0.262 41.042 40.800 -0.034 0.000 1.163 29 D HN 0.901 nan 8.370 nan 0.000 0.456 30 R N 0.589 121.073 120.500 -0.025 0.000 2.484 30 R HA 0.519 4.860 4.340 0.002 0.000 0.293 30 R C 0.304 176.590 176.300 -0.022 0.000 1.023 30 R CA 0.305 56.390 56.100 -0.025 0.000 1.037 30 R CB -0.762 29.526 30.300 -0.019 0.000 0.951 30 R HN 0.592 nan 8.270 nan 0.000 0.418 31 A N 1.622 124.422 122.820 -0.034 0.000 2.279 31 A HA 0.592 4.913 4.320 0.002 0.000 0.303 31 A C 1.118 178.691 177.584 -0.018 0.000 1.108 31 A CA 0.199 52.218 52.037 -0.030 0.000 0.830 31 A CB 0.917 19.868 19.000 -0.083 0.000 1.106 31 A HN 1.166 nan 8.150 nan 0.000 0.493 32 T N -1.604 112.970 114.554 0.033 0.000 3.085 32 T HA 0.552 4.903 4.350 0.002 0.000 0.264 32 T C 0.705 175.395 174.700 -0.016 0.000 1.019 32 T CA 0.483 62.613 62.100 0.050 0.000 0.910 32 T CB -0.343 68.605 68.868 0.133 0.000 1.059 32 T HN 2.329 nan 8.240 nan 0.000 0.542 33 G N 1.100 109.810 108.800 -0.151 0.000 2.331 33 G HA2 0.235 4.196 3.960 0.002 0.000 0.402 33 G HA3 0.235 4.196 3.960 0.002 0.000 0.402 33 G C -1.357 173.215 174.900 -0.547 0.000 1.275 33 G CA -1.298 43.612 45.100 -0.316 0.000 1.003 33 G HN 0.167 nan 8.290 nan 0.000 0.500 34 F N 1.343 121.062 119.950 -0.386 0.000 2.389 34 F HA 0.639 5.168 4.527 0.004 0.000 0.337 34 F C 0.923 176.340 175.800 -0.637 0.000 1.112 34 F CA 0.342 58.144 58.000 -0.329 0.000 1.192 34 F CB 1.194 40.091 39.000 -0.171 0.000 1.185 34 F HN 0.322 nan 8.300 nan 0.000 0.552 35 H N 3.379 122.505 119.070 0.094 0.000 3.017 35 H HA 0.214 4.772 4.556 0.002 0.000 0.340 35 H C -0.546 174.791 175.328 0.014 0.000 1.014 35 H CA -1.303 54.639 56.048 -0.178 0.000 1.341 35 H CB 1.029 30.700 29.762 -0.152 0.000 1.739 35 H HN 0.591 nan 8.280 nan 0.000 0.506 36 F N 0.855 121.055 119.950 0.418 0.000 3.067 36 F HA -0.320 4.208 4.527 0.001 0.000 0.279 36 F C 1.116 177.216 175.800 0.499 0.000 0.945 36 F CA 0.931 59.273 58.000 0.570 0.000 0.948 36 F CB -2.182 37.134 39.000 0.527 0.000 0.898 36 F HN 0.731 nan 8.300 nan 0.000 0.746 37 N N -1.395 117.638 118.700 0.554 0.000 2.829 37 N HA -0.074 4.667 4.740 0.002 0.000 0.250 37 N C -0.369 175.362 175.510 0.367 0.000 1.090 37 N CA 1.087 54.388 53.050 0.418 0.000 0.781 37 N CB -0.995 37.759 38.487 0.444 0.000 1.124 37 N HN 1.203 nan 8.380 nan 0.000 0.559 38 A N -0.273 122.800 122.820 0.422 0.000 2.517 38 A HA 0.664 4.985 4.320 0.002 0.000 0.297 38 A C -0.195 177.470 177.584 0.134 0.000 1.050 38 A CA -0.543 51.693 52.037 0.332 0.000 0.694 38 A CB 0.995 20.075 19.000 0.133 0.000 1.277 38 A HN 0.255 nan 8.150 nan 0.000 0.400 39 M N 2.994 122.486 119.600 -0.181 0.000 2.427 39 M HA 0.400 4.881 4.480 0.002 0.000 0.345 39 M C 0.324 176.528 176.300 -0.159 0.000 1.653 39 M CA 0.887 55.888 55.300 -0.499 0.000 1.138 39 M CB -0.838 31.428 32.600 -0.558 0.000 1.995 39 M HN 0.996 nan 8.290 nan 0.000 0.459 40 T N 2.141 116.673 114.554 -0.037 0.000 2.841 40 T HA 0.721 5.072 4.350 0.002 0.000 0.296 40 T C -0.061 174.707 174.700 0.114 0.000 1.166 40 T CA -0.835 61.308 62.100 0.072 0.000 1.007 40 T CB 0.548 69.504 68.868 0.147 0.000 1.253 40 T HN 0.917 nan 8.240 nan 0.000 0.511 41 C N 0.594 119.926 119.300 0.054 0.000 2.403 41 C HA 0.617 5.078 4.460 0.002 0.000 0.361 41 C C 1.868 176.859 174.990 0.000 0.000 1.274 41 C CA -0.541 58.493 59.018 0.028 0.000 2.433 41 C CB 0.111 27.851 27.740 -0.000 0.000 2.323 41 C HN 0.916 nan 8.230 nan 0.000 0.614 42 E N 1.032 121.218 120.200 -0.023 0.000 2.204 42 E HA -0.017 4.334 4.350 0.002 0.000 0.195 42 E C 2.187 178.776 176.600 -0.019 0.000 0.990 42 E CA 1.715 58.074 56.400 -0.068 0.000 0.821 42 E CB -0.673 29.006 29.700 -0.035 0.000 0.750 42 E HN 1.019 nan 8.360 nan 0.000 0.477 43 G N 0.435 109.241 108.800 0.010 0.000 2.404 43 G HA2 -0.234 3.727 3.960 0.002 0.000 0.215 43 G HA3 -0.234 3.727 3.960 0.002 0.000 0.215 43 G C 1.816 176.781 174.900 0.108 0.000 1.174 43 G CA 0.869 45.994 45.100 0.042 0.000 0.780 43 G HN 0.321 nan 8.290 nan 0.000 0.537 44 C N 0.497 119.854 119.300 0.094 0.000 2.456 44 C HA 0.137 4.598 4.460 0.002 0.000 0.279 44 C C 2.691 177.862 174.990 0.302 0.000 1.427 44 C CA 0.831 59.961 59.018 0.186 0.000 1.778 44 C CB -0.530 27.268 27.740 0.095 0.000 1.842 44 C HN 0.665 nan 8.230 nan 0.000 0.531 45 K N 1.515 122.035 120.400 0.201 0.000 2.031 45 K HA -0.045 4.276 4.320 0.002 0.000 0.205 45 K C 2.143 178.971 176.600 0.380 0.000 1.049 45 K CA 1.913 58.383 56.287 0.305 0.000 0.939 45 K CB -0.645 31.757 32.500 -0.163 0.000 0.717 45 K HN 0.369 nan 8.250 nan 0.000 0.438 46 G N 0.508 109.442 108.800 0.223 0.000 2.422 46 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 46 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 46 G C 1.312 176.334 174.900 0.204 0.000 1.140 46 G CA 0.525 45.738 45.100 0.188 0.000 0.775 46 G HN 0.419 nan 8.290 nan 0.000 0.545 47 F N 0.646 120.675 119.950 0.133 0.000 2.146 47 F HA 0.065 4.593 4.527 0.001 0.000 0.298 47 F C 2.066 177.977 175.800 0.185 0.000 1.096 47 F CA 1.102 59.182 58.000 0.134 0.000 1.275 47 F CB -0.274 38.796 39.000 0.117 0.000 1.008 47 F HN 0.127 nan 8.300 nan 0.000 0.480 48 F N 1.190 121.193 119.950 0.087 0.000 2.186 48 F HA -0.065 4.463 4.527 0.001 0.000 0.299 48 F C 2.621 178.280 175.800 -0.236 0.000 1.090 48 F CA 1.779 59.742 58.000 -0.061 0.000 1.307 48 F CB -0.601 38.446 39.000 0.079 0.000 1.019 48 F HN -0.077 nan 8.300 nan 0.000 0.489 49 R N 0.047 120.407 120.500 -0.233 0.000 2.075 49 R HA -0.053 4.288 4.340 0.002 0.000 0.226 49 R C 2.455 178.546 176.300 -0.349 0.000 1.114 49 R CA 1.080 56.919 56.100 -0.435 0.000 0.972 49 R CB -0.100 30.117 30.300 -0.137 0.000 0.869 49 R HN 0.217 nan 8.270 nan 0.000 0.437 50 R N -0.309 120.054 120.500 -0.228 0.000 2.066 50 R HA -0.022 4.319 4.340 0.002 0.000 0.232 50 R C 2.385 178.514 176.300 -0.285 0.000 1.131 50 R CA 1.743 57.723 56.100 -0.200 0.000 0.955 50 R CB -0.302 29.930 30.300 -0.113 0.000 0.851 50 R HN 0.136 nan 8.270 nan 0.000 0.432 51 S N 0.642 116.100 115.700 -0.402 0.000 2.383 51 S HA -0.137 4.334 4.470 0.002 0.000 0.229 51 S C 1.911 176.275 174.600 -0.394 0.000 1.030 51 S CA 1.240 59.203 58.200 -0.395 0.000 1.002 51 S CB -0.074 62.833 63.200 -0.488 0.000 0.829 51 S HN 0.170 nan 8.310 nan 0.000 0.467 52 M N 1.379 120.670 119.600 -0.514 0.000 2.123 52 M HA 0.050 4.531 4.480 0.002 0.000 0.263 52 M C 1.921 178.016 176.300 -0.342 0.000 1.069 52 M CA 1.379 56.382 55.300 -0.496 0.000 1.133 52 M CB -1.127 31.000 32.600 -0.788 0.000 1.356 52 M HN 0.215 nan 8.290 nan 0.000 0.415 53 K N -0.564 119.650 120.400 -0.310 0.000 2.026 53 K HA -0.130 4.191 4.320 0.002 0.000 0.208 53 K C 2.041 178.537 176.600 -0.173 0.000 1.048 53 K CA 0.935 57.097 56.287 -0.207 0.000 0.929 53 K CB -0.247 32.154 32.500 -0.166 0.000 0.713 53 K HN 0.217 nan 8.250 nan 0.000 0.439 54 R N 1.512 121.901 120.500 -0.185 0.000 2.323 54 R HA -0.061 4.280 4.340 0.002 0.000 0.198 54 R C -0.031 176.158 176.300 -0.185 0.000 0.988 54 R CA 0.596 56.599 56.100 -0.161 0.000 1.041 54 R CB -0.011 30.197 30.300 -0.153 0.000 0.926 54 R HN 0.125 nan 8.270 nan 0.000 0.476 55 K N -1.414 118.861 120.400 -0.209 0.000 3.104 55 K HA -0.218 4.103 4.320 0.002 0.000 0.285 55 K C 0.085 176.529 176.600 -0.259 0.000 1.136 55 K CA 0.640 56.804 56.287 -0.205 0.000 0.842 55 K CB -1.801 30.609 32.500 -0.149 0.000 1.217 55 K HN 0.372 nan 8.250 nan 0.000 0.467 56 A N 1.038 123.645 122.820 -0.355 0.000 2.603 56 A HA 0.142 4.463 4.320 0.002 0.000 0.235 56 A C 0.319 177.491 177.584 -0.688 0.000 1.035 56 A CA 0.587 52.286 52.037 -0.564 0.000 0.755 56 A CB 0.085 18.599 19.000 -0.810 0.000 0.954 56 A HN 0.320 nan 8.150 nan 0.000 0.511 57 L N 3.062 123.939 121.223 -0.578 0.000 2.294 57 L HA 0.493 4.834 4.340 0.002 0.000 0.283 57 L C -1.036 175.664 176.870 -0.283 0.000 1.015 57 L CA -0.344 54.277 54.840 -0.365 0.000 0.831 57 L CB 0.881 42.844 42.059 -0.161 0.000 1.217 57 L HN 0.638 nan 8.230 nan 0.000 0.420 58 F N 0.812 120.783 119.950 0.035 0.000 2.483 58 F HA 0.656 5.184 4.527 0.001 0.000 0.329 58 F C 0.654 176.482 175.800 0.047 0.000 1.064 58 F CA -0.914 57.119 58.000 0.055 0.000 0.986 58 F CB 2.147 41.208 39.000 0.101 0.000 1.218 58 F HN 0.263 nan 8.300 nan 0.000 0.484 59 T N -0.232 114.478 114.554 0.260 0.000 2.937 59 T HA 0.311 4.662 4.350 0.002 0.000 0.297 59 T C -0.892 173.863 174.700 0.092 0.000 0.991 59 T CA -0.743 61.440 62.100 0.138 0.000 0.990 59 T CB 0.669 69.584 68.868 0.079 0.000 0.991 59 T HN 0.893 nan 8.240 nan 0.000 0.440 60 C N 8.028 127.377 119.300 0.081 0.000 2.633 60 C HA 0.386 4.847 4.460 0.002 0.000 0.415 60 C C -0.180 174.775 174.990 -0.058 0.000 1.393 60 C CA -1.097 57.956 59.018 0.058 0.000 1.700 60 C CB -0.015 27.791 27.740 0.111 0.000 2.541 60 C HN 0.842 nan 8.230 nan 0.000 0.603 61 P HA 0.069 nan 4.420 nan 0.000 0.249 61 P C 0.373 177.272 177.300 -0.669 0.000 1.229 61 P CA 0.882 63.690 63.100 -0.487 0.000 0.788 61 P CB 0.126 31.439 31.700 -0.644 0.000 1.072 62 F N 0.856 120.810 119.950 0.007 0.000 2.678 62 F HA 0.303 4.831 4.527 0.001 0.000 0.166 62 F C 1.941 177.745 175.800 0.007 0.000 1.247 62 F CA -0.140 57.862 58.000 0.002 0.000 0.970 62 F CB -0.872 38.127 39.000 -0.002 0.000 1.771 62 F HN -0.298 nan 8.300 nan 0.000 0.596 63 N N -0.524 118.329 118.700 0.254 0.000 2.184 63 N HA 0.190 4.931 4.740 0.002 0.000 0.206 63 N C 0.784 176.356 175.510 0.103 0.000 1.151 63 N CA 0.898 54.025 53.050 0.129 0.000 0.878 63 N CB 1.210 39.757 38.487 0.100 0.000 1.014 63 N HN 0.715 nan 8.380 nan 0.000 0.512 64 G N 2.603 111.480 108.800 0.129 0.000 2.160 64 G HA2 -0.231 3.730 3.960 0.002 0.000 0.244 64 G HA3 -0.231 3.730 3.960 0.002 0.000 0.244 64 G C -0.483 174.463 174.900 0.077 0.000 1.022 64 G CA 0.489 45.648 45.100 0.099 0.000 0.741 64 G HN 0.511 nan 8.290 nan 0.000 0.508 65 D N -1.402 119.041 120.400 0.071 0.000 3.118 65 D HA 0.267 4.908 4.640 0.002 0.000 0.352 65 D C 0.713 177.019 176.300 0.011 0.000 1.498 65 D CA -0.206 53.817 54.000 0.037 0.000 0.759 65 D CB -1.070 39.747 40.800 0.028 0.000 1.251 65 D HN 0.296 nan 8.370 nan 0.000 0.504 66 C N 0.891 120.198 119.300 0.012 0.000 2.741 66 C HA 0.241 4.702 4.460 0.002 0.000 0.403 66 C C 0.928 175.889 174.990 -0.049 0.000 1.282 66 C CA -0.418 58.570 59.018 -0.050 0.000 2.053 66 C CB -0.066 27.649 27.740 -0.042 0.000 2.731 66 C HN 0.251 nan 8.230 nan 0.000 0.680 67 R N 2.225 122.680 120.500 -0.075 0.000 2.233 67 R HA 0.345 4.686 4.340 0.002 0.000 0.334 67 R C -0.546 175.716 176.300 -0.065 0.000 1.037 67 R CA -0.458 55.607 56.100 -0.059 0.000 0.920 67 R CB 0.351 30.616 30.300 -0.058 0.000 1.137 67 R HN 0.531 nan 8.270 nan 0.000 0.492 68 I N 3.035 123.569 120.570 -0.060 0.000 2.648 68 I HA 0.032 4.203 4.170 0.002 0.000 0.284 68 I C 1.134 177.209 176.117 -0.070 0.000 1.153 68 I CA 0.512 61.766 61.300 -0.076 0.000 1.426 68 I CB 0.310 38.258 38.000 -0.086 0.000 1.381 68 I HN 0.588 nan 8.210 nan 0.000 0.571 69 T N 2.431 116.938 114.554 -0.077 0.000 2.900 69 T HA 0.293 4.644 4.350 0.002 0.000 0.303 69 T C 0.785 175.438 174.700 -0.079 0.000 1.142 69 T CA -0.925 61.135 62.100 -0.067 0.000 1.007 69 T CB 2.409 71.245 68.868 -0.053 0.000 1.156 69 T HN 0.518 nan 8.240 nan 0.000 0.490 70 K N 0.661 121.021 120.400 -0.067 0.000 2.163 70 K HA -0.196 4.125 4.320 0.002 0.000 0.210 70 K C 0.526 177.076 176.600 -0.084 0.000 1.048 70 K CA 2.054 58.299 56.287 -0.070 0.000 0.928 70 K CB -0.590 31.880 32.500 -0.051 0.000 0.716 70 K HN 0.748 nan 8.250 nan 0.000 0.459 71 D N 0.021 120.377 120.400 -0.074 0.000 2.388 71 D HA 0.012 4.653 4.640 0.002 0.000 0.221 71 D C 0.628 176.864 176.300 -0.107 0.000 1.133 71 D CA 0.124 54.077 54.000 -0.079 0.000 0.831 71 D CB 0.161 40.936 40.800 -0.041 0.000 0.962 71 D HN 0.456 nan 8.370 nan 0.000 0.502 72 N N -0.294 118.320 118.700 -0.142 0.000 1.986 72 N HA -0.089 4.652 4.740 0.002 0.000 0.227 72 N C 1.381 176.748 175.510 -0.240 0.000 1.387 72 N CA -0.200 52.750 53.050 -0.166 0.000 0.810 72 N CB -0.105 38.414 38.487 0.053 0.000 1.140 72 N HN 0.068 nan 8.380 nan 0.000 0.504 73 R N 0.913 121.279 120.500 -0.224 0.000 2.200 73 R HA 0.025 4.366 4.340 0.002 0.000 0.234 73 R C 1.714 177.831 176.300 -0.305 0.000 1.127 73 R CA 0.784 56.739 56.100 -0.243 0.000 0.989 73 R CB -0.376 29.783 30.300 -0.234 0.000 0.869 73 R HN 0.063 nan 8.270 nan 0.000 0.459 74 R N -0.118 120.172 120.500 -0.350 0.000 2.235 74 R HA -0.035 4.306 4.340 0.002 0.000 0.213 74 R C 1.280 177.454 176.300 -0.210 0.000 1.059 74 R CA 0.780 56.697 56.100 -0.304 0.000 0.997 74 R CB 0.013 30.134 30.300 -0.299 0.000 0.884 74 R HN 0.440 nan 8.270 nan 0.000 0.462 75 H N -2.314 116.718 119.070 -0.064 0.000 2.525 75 H HA 0.070 4.627 4.556 0.002 0.000 0.275 75 H C 0.113 175.455 175.328 0.024 0.000 0.984 75 H CA 0.248 56.295 56.048 -0.001 0.000 1.264 75 H CB 0.173 29.957 29.762 0.035 0.000 1.432 75 H HN 0.064 nan 8.280 nan 0.000 0.549 76 C N 2.754 122.088 119.300 0.057 0.000 2.978 76 C HA 0.207 4.668 4.460 0.002 0.000 0.274 76 C C 1.506 176.408 174.990 -0.146 0.000 1.087 76 C CA -0.599 58.437 59.018 0.029 0.000 1.453 76 C CB -0.491 27.324 27.740 0.125 0.000 1.838 76 C HN 0.471 nan 8.230 nan 0.000 0.470 77 Q N 2.405 122.030 119.800 -0.291 0.000 2.124 77 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 77 Q C 2.304 178.070 176.000 -0.390 0.000 0.977 77 Q CA 1.790 57.254 55.803 -0.566 0.000 0.850 77 Q CB 0.023 28.009 28.738 -1.252 0.000 0.901 77 Q HN 0.886 nan 8.270 nan 0.000 0.429 78 A N 0.912 123.626 122.820 -0.177 0.000 1.859 78 A HA -0.239 4.083 4.320 0.002 0.000 0.217 78 A C 2.354 180.021 177.584 0.138 0.000 1.198 78 A CA 1.648 53.773 52.037 0.146 0.000 0.629 78 A CB -1.158 17.936 19.000 0.157 0.000 0.830 78 A HN 0.536 nan 8.150 nan 0.000 0.446 79 C N -1.635 117.707 119.300 0.069 0.000 2.457 79 C HA 0.028 4.489 4.460 0.002 0.000 0.278 79 C C 2.791 177.800 174.990 0.032 0.000 1.309 79 C CA 0.912 59.965 59.018 0.058 0.000 1.735 79 C CB -1.315 26.450 27.740 0.042 0.000 1.992 79 C HN 0.692 nan 8.230 nan 0.000 0.493 80 R N 0.590 121.061 120.500 -0.048 0.000 2.080 80 R HA -0.170 4.171 4.340 0.002 0.000 0.236 80 R C 2.131 178.500 176.300 0.115 0.000 1.137 80 R CA 1.676 57.704 56.100 -0.120 0.000 0.943 80 R CB -0.576 29.406 30.300 -0.530 0.000 0.846 80 R HN 0.437 nan 8.270 nan 0.000 0.431 81 L N 1.555 123.005 121.223 0.379 0.000 2.083 81 L HA -0.167 4.174 4.340 0.002 0.000 0.209 81 L C 2.264 179.333 176.870 0.332 0.000 1.083 81 L CA 1.861 57.041 54.840 0.567 0.000 0.752 81 L CB -0.377 42.075 42.059 0.655 0.000 0.899 81 L HN 0.122 nan 8.230 nan 0.000 0.433 82 K N -0.832 119.708 120.400 0.233 0.000 2.097 82 K HA -0.222 4.099 4.320 0.002 0.000 0.205 82 K C 2.335 179.000 176.600 0.109 0.000 1.050 82 K CA 1.099 57.481 56.287 0.158 0.000 0.938 82 K CB 0.002 32.578 32.500 0.126 0.000 0.718 82 K HN 0.157 nan 8.250 nan 0.000 0.442 83 R N 0.573 121.126 120.500 0.089 0.000 2.092 83 R HA -0.049 4.292 4.340 0.002 0.000 0.231 83 R C 2.097 178.416 176.300 0.031 0.000 1.119 83 R CA 1.561 57.688 56.100 0.044 0.000 0.970 83 R CB -0.933 29.377 30.300 0.017 0.000 0.864 83 R HN 0.232 nan 8.270 nan 0.000 0.440 84 C N -0.860 118.475 119.300 0.059 0.000 2.413 84 C HA -0.061 4.400 4.460 0.002 0.000 0.276 84 C C 2.575 177.500 174.990 -0.109 0.000 1.236 84 C CA 1.051 60.041 59.018 -0.046 0.000 1.735 84 C CB -0.731 27.010 27.740 0.003 0.000 2.031 84 C HN 0.368 nan 8.230 nan 0.000 0.474 85 V N 0.790 120.719 119.914 0.027 0.000 2.358 85 V HA -0.169 3.952 4.120 0.002 0.000 0.246 85 V C 2.090 178.195 176.094 0.020 0.000 1.047 85 V CA 2.097 64.424 62.300 0.044 0.000 1.035 85 V CB -0.706 31.192 31.823 0.124 0.000 0.658 85 V HN 0.492 nan 8.190 nan 0.000 0.452 86 D N 0.635 121.053 120.400 0.029 0.000 2.178 86 D HA -0.115 4.526 4.640 0.002 0.000 0.201 86 D C 1.942 178.248 176.300 0.009 0.000 0.980 86 D CA 1.706 55.718 54.000 0.021 0.000 0.842 86 D CB -0.151 40.665 40.800 0.026 0.000 0.948 86 D HN 0.651 nan 8.370 nan 0.000 0.472 87 I N -3.507 117.061 120.570 -0.003 0.000 3.564 87 I HA 0.245 4.416 4.170 0.002 0.000 0.294 87 I C 1.153 177.274 176.117 0.006 0.000 1.289 87 I CA 0.716 62.018 61.300 0.003 0.000 1.325 87 I CB 0.081 38.081 38.000 -0.001 0.000 1.039 87 I HN 0.003 nan 8.210 nan 0.000 0.474 88 G N 1.378 110.170 108.800 -0.014 0.000 2.143 88 G HA2 -0.181 3.780 3.960 0.002 0.000 0.175 88 G HA3 -0.181 3.780 3.960 0.002 0.000 0.175 88 G C 0.021 174.899 174.900 -0.036 0.000 1.004 88 G CA -0.248 44.847 45.100 -0.009 0.000 0.671 88 G HN 0.325 nan 8.290 nan 0.000 0.512 89 M N 1.262 120.773 119.600 -0.149 0.000 2.228 89 M HA 0.473 4.954 4.480 0.002 0.000 0.351 89 M C 0.702 176.956 176.300 -0.077 0.000 1.233 89 M CA 0.561 55.706 55.300 -0.259 0.000 1.129 89 M CB 0.652 32.656 32.600 -0.994 0.000 1.604 89 M HN 0.055 nan 8.290 nan 0.000 0.457 90 M N 3.729 123.376 119.600 0.079 0.000 2.101 90 M HA 0.199 4.680 4.480 0.002 0.000 0.340 90 M C 0.930 177.322 176.300 0.154 0.000 1.057 90 M CA -0.290 55.002 55.300 -0.014 0.000 0.984 90 M CB 1.283 33.518 32.600 -0.608 0.000 1.560 90 M HN 0.656 nan 8.290 nan 0.000 0.435 91 K N 1.212 121.693 120.400 0.135 0.000 2.280 91 K HA -0.128 4.193 4.320 0.002 0.000 0.202 91 K C 0.439 177.020 176.600 -0.031 0.000 1.047 91 K CA 1.452 57.703 56.287 -0.059 0.000 0.942 91 K CB 0.019 32.425 32.500 -0.157 0.000 0.739 91 K HN 0.460 nan 8.250 nan 0.000 0.457 92 E N 0.169 120.347 120.200 -0.036 0.000 2.515 92 E HA -0.052 4.299 4.350 0.002 0.000 0.201 92 E C 0.581 177.363 176.600 0.303 0.000 1.071 92 E CA 0.544 56.968 56.400 0.041 0.000 0.880 92 E CB -0.102 29.580 29.700 -0.029 0.000 0.828 92 E HN 0.323 nan 8.360 nan 0.000 0.540 93 F N -0.195 119.859 119.950 0.173 0.000 2.721 93 F HA 0.287 4.814 4.527 -0.000 0.000 0.301 93 F C 0.688 176.677 175.800 0.315 0.000 1.096 93 F CA -0.917 57.245 58.000 0.269 0.000 1.308 93 F CB -0.029 39.227 39.000 0.427 0.000 1.086 93 F HN -0.097 nan 8.300 nan 0.000 0.587 94 I N 1.559 122.335 120.570 0.344 0.000 2.474 94 I HA 0.039 4.210 4.170 0.002 0.000 0.287 94 I C 0.253 176.460 176.117 0.150 0.000 1.048 94 I CA -0.321 61.093 61.300 0.190 0.000 1.383 94 I CB 0.768 38.698 38.000 -0.117 0.000 1.412 94 I HN -0.260 nan 8.210 nan 0.000 0.531 95 L N 5.307 126.616 121.223 0.144 0.000 2.426 95 L HA 0.175 4.516 4.340 0.002 0.000 0.271 95 L C 0.810 177.706 176.870 0.044 0.000 1.169 95 L CA -0.283 54.612 54.840 0.091 0.000 0.836 95 L CB 0.666 42.775 42.059 0.083 0.000 1.112 95 L HN 0.685 nan 8.230 nan 0.000 0.465 96 T N -2.596 111.976 114.554 0.030 0.000 2.899 96 T HA 0.106 4.457 4.350 0.002 0.000 0.284 96 T C 0.809 175.514 174.700 0.007 0.000 1.004 96 T CA -0.920 61.184 62.100 0.006 0.000 1.043 96 T CB 1.193 70.063 68.868 0.004 0.000 1.013 96 T HN 0.514 nan 8.240 nan 0.000 0.518 97 D N 1.204 121.601 120.400 -0.005 0.000 2.203 97 D HA -0.141 4.500 4.640 0.002 0.000 0.199 97 D C 1.703 178.005 176.300 0.003 0.000 0.997 97 D CA 1.469 55.467 54.000 -0.002 0.000 0.863 97 D CB -0.083 40.711 40.800 -0.010 0.000 0.928 97 D HN 0.739 nan 8.370 nan 0.000 0.458 98 E N 0.746 120.947 120.200 0.003 0.000 2.150 98 E HA -0.102 4.249 4.350 0.002 0.000 0.193 98 E C 1.956 178.562 176.600 0.010 0.000 0.985 98 E CA 0.671 57.074 56.400 0.005 0.000 0.814 98 E CB -0.098 29.604 29.700 0.004 0.000 0.752 98 E HN 0.460 nan 8.360 nan 0.000 0.466 99 E N 0.111 120.320 120.200 0.016 0.000 2.158 99 E HA -0.074 4.277 4.350 0.002 0.000 0.191 99 E C 2.013 178.626 176.600 0.022 0.000 0.982 99 E CA 0.847 57.260 56.400 0.022 0.000 0.823 99 E CB 0.135 29.854 29.700 0.031 0.000 0.766 99 E HN 0.088 nan 8.360 nan 0.000 0.468 100 V N 1.605 121.532 119.914 0.022 0.000 2.244 100 V HA -0.314 3.807 4.120 0.002 0.000 0.244 100 V C 2.826 178.930 176.094 0.016 0.000 1.042 100 V CA 2.493 64.806 62.300 0.022 0.000 1.006 100 V CB -1.379 30.456 31.823 0.021 0.000 0.641 100 V HN 0.387 nan 8.190 nan 0.000 0.446 101 Q N 0.176 119.983 119.800 0.012 0.000 2.045 101 Q HA -0.299 4.042 4.340 0.002 0.000 0.206 101 Q C 2.265 178.270 176.000 0.009 0.000 0.991 101 Q CA 2.178 57.986 55.803 0.009 0.000 0.851 101 Q CB -0.869 27.873 28.738 0.006 0.000 0.911 101 Q HN 0.501 nan 8.270 nan 0.000 0.418 102 R N 0.266 120.772 120.500 0.010 0.000 2.241 102 R HA -0.021 4.320 4.340 0.002 0.000 0.224 102 R C 2.132 178.438 176.300 0.010 0.000 1.101 102 R CA 1.427 57.532 56.100 0.009 0.000 0.995 102 R CB -0.287 30.019 30.300 0.010 0.000 0.870 102 R HN 0.726 nan 8.270 nan 0.000 0.463 103 K N 0.814 121.221 120.400 0.013 0.000 2.021 103 K HA -0.017 4.304 4.320 0.002 0.000 0.205 103 K C 1.203 177.810 176.600 0.011 0.000 1.047 103 K CA 0.742 57.037 56.287 0.013 0.000 0.943 103 K CB 0.128 32.639 32.500 0.018 0.000 0.725 103 K HN -0.002 nan 8.250 nan 0.000 0.439 104 R N 0.784 121.291 120.500 0.012 0.000 2.526 104 R HA -0.019 4.322 4.340 0.002 0.000 0.223 104 R C 0.729 177.034 176.300 0.008 0.000 1.250 104 R CA 0.379 56.485 56.100 0.010 0.000 1.227 104 R CB 0.096 30.402 30.300 0.011 0.000 1.109 104 R HN 0.353 nan 8.270 nan 0.000 0.499 105 E N -1.100 119.104 120.200 0.007 0.000 2.467 105 E HA 0.116 4.467 4.350 0.002 0.000 0.213 105 E C 1.062 177.665 176.600 0.005 0.000 0.823 105 E CA -0.078 56.326 56.400 0.006 0.000 1.233 105 E CB 0.524 30.227 29.700 0.006 0.000 1.233 105 E HN 0.077 nan 8.360 nan 0.000 0.585 106 M N 0.584 120.188 119.600 0.006 0.000 2.495 106 M HA 0.142 4.623 4.480 0.002 0.000 0.237 106 M C 1.280 177.583 176.300 0.005 0.000 1.131 106 M CA 0.423 55.727 55.300 0.005 0.000 1.032 106 M CB 0.322 32.925 32.600 0.005 0.000 1.513 106 M HN 0.098 nan 8.290 nan 0.000 0.488 107 I N -1.190 119.384 120.570 0.006 0.000 3.172 107 I HA 0.002 4.173 4.170 0.002 0.000 0.278 107 I C 1.919 178.039 176.117 0.005 0.000 1.174 107 I CA 0.747 62.050 61.300 0.006 0.000 1.445 107 I CB -0.660 37.344 38.000 0.008 0.000 1.175 107 I HN 0.175 nan 8.210 nan 0.000 0.447 108 L N 0.569 121.795 121.223 0.005 0.000 2.341 108 L HA -0.079 4.262 4.340 0.002 0.000 0.214 108 L C 2.440 179.312 176.870 0.004 0.000 1.115 108 L CA 0.801 55.644 54.840 0.005 0.000 0.820 108 L CB -0.222 41.840 42.059 0.005 0.000 0.944 108 L HN 0.234 nan 8.230 nan 0.000 0.452 109 K N 0.944 121.346 120.400 0.004 0.000 2.067 109 K HA -0.088 4.233 4.320 0.002 0.000 0.203 109 K C 2.302 178.904 176.600 0.003 0.000 1.048 109 K CA 1.058 57.347 56.287 0.003 0.000 0.954 109 K CB 0.075 32.577 32.500 0.003 0.000 0.737 109 K HN 0.111 nan 8.250 nan 0.000 0.444 110 R N 0.828 121.329 120.500 0.003 0.000 2.339 110 R HA 0.008 4.349 4.340 0.002 0.000 0.199 110 R C 1.974 178.276 176.300 0.003 0.000 1.018 110 R CA 1.643 57.745 56.100 0.003 0.000 1.036 110 R CB -1.234 29.067 30.300 0.002 0.000 0.899 110 R HN 0.483 nan 8.270 nan 0.000 0.473 111 K N -0.730 119.672 120.400 0.003 0.000 2.159 111 K HA 0.305 4.626 4.320 0.002 0.000 0.210 111 K C 2.122 178.723 176.600 0.003 0.000 1.026 111 K CA 0.863 57.152 56.287 0.003 0.000 0.959 111 K CB -0.986 31.516 32.500 0.004 0.000 0.890 111 K HN 0.619 nan 8.250 nan 0.000 0.459 112 E N 1.172 121.374 120.200 0.003 0.000 2.413 112 E HA 0.032 4.383 4.350 0.002 0.000 0.204 112 E C 0.756 177.357 176.600 0.002 0.000 1.275 112 E CA 0.934 57.336 56.400 0.002 0.000 1.090 112 E CB -0.938 28.763 29.700 0.002 0.000 1.145 112 E HN 0.697 nan 8.360 nan 0.000 0.472 113 E N -1.950 118.251 120.200 0.002 0.000 2.858 113 E HA 0.347 4.699 4.350 0.002 0.000 0.195 113 E C 0.327 176.928 176.600 0.001 0.000 0.952 113 E CA 0.840 57.241 56.400 0.002 0.000 1.294 113 E CB 0.492 30.193 29.700 0.002 0.000 1.048 113 E HN 0.485 nan 8.360 nan 0.000 0.485 114 E N 0.000 120.201 120.200 0.002 0.000 2.725 114 E HA 0.000 4.351 4.350 0.002 0.000 0.291 114 E CA 0.000 56.401 56.400 0.001 0.000 0.976 114 E CB 0.000 29.701 29.700 0.001 0.000 0.812 114 E HN 0.000 nan 8.360 nan 0.000 0.440