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 1kd1_1_T DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 0.000 174.626 174.600 0.044 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 2 W N 3.351 124.650 121.300 -0.001 0.000 2.251 2 W HA 0.570 5.230 4.660 0.000 0.000 0.329 2 W C -0.772 175.745 176.519 -0.004 0.000 1.234 2 W CA -0.385 56.960 57.345 -0.000 0.000 1.228 2 W CB -0.008 29.452 29.460 -0.000 0.000 1.135 2 W HN 0.504 nan 8.180 nan 0.000 0.576 3 D N 1.701 122.240 120.400 0.230 0.000 2.225 3 D HA 0.150 4.790 4.640 0.000 0.000 0.249 3 D C 1.229 177.683 176.300 0.256 0.000 1.052 3 D CA -0.501 53.556 54.000 0.095 0.000 0.909 3 D CB 2.869 43.714 40.800 0.076 0.000 1.186 3 D HN 0.104 nan 8.370 nan 0.000 0.431 4 V N 1.597 121.579 119.914 0.113 0.000 2.244 4 V HA -0.129 3.991 4.120 0.000 0.000 0.244 4 V C 1.313 177.486 176.094 0.131 0.000 1.042 4 V CA 1.039 63.460 62.300 0.201 0.000 1.006 4 V CB -0.203 31.656 31.823 0.059 0.000 0.641 4 V HN 0.490 nan 8.190 nan 0.000 0.446 5 I N 0.434 121.031 120.570 0.045 0.000 2.441 5 I HA 0.109 4.279 4.170 0.000 0.000 0.287 5 I C 1.167 177.331 176.117 0.078 0.000 1.049 5 I CA 0.244 61.553 61.300 0.016 0.000 1.381 5 I CB 1.043 39.020 38.000 -0.039 0.000 1.409 5 I HN 0.147 nan 8.210 nan 0.000 0.523 6 K N 3.925 124.362 120.400 0.061 0.000 2.190 6 K HA 0.126 4.446 4.320 0.000 0.000 0.202 6 K C -0.441 176.261 176.600 0.169 0.000 1.045 6 K CA 0.477 56.810 56.287 0.076 0.000 0.976 6 K CB 0.330 32.823 32.500 -0.012 0.000 0.849 6 K HN 0.826 nan 8.250 nan 0.000 0.468 7 H N -3.294 115.909 119.070 0.222 0.000 2.919 7 H HA 0.233 4.789 4.556 0.000 0.000 0.270 7 H C -3.312 172.185 175.328 0.280 0.000 1.412 7 H CA -1.813 54.375 56.048 0.234 0.000 1.261 7 H CB 0.202 30.049 29.762 0.141 0.000 1.850 7 H HN -0.254 nan 8.280 nan 0.000 0.478 8 P HA 0.100 nan 4.420 nan 0.000 0.276 8 P C -0.633 176.776 177.300 0.181 0.000 1.243 8 P CA -0.007 63.133 63.100 0.067 0.000 0.768 8 P CB 0.257 31.940 31.700 -0.029 0.000 0.856 9 H N 4.162 123.204 119.070 -0.046 0.000 3.067 9 H HA 0.202 4.758 4.556 0.000 0.000 0.265 9 H C -0.744 174.553 175.328 -0.051 0.000 1.234 9 H CA -0.196 55.863 56.048 0.018 0.000 1.452 9 H CB 0.336 30.083 29.762 -0.025 0.000 1.527 9 H HN 0.126 nan 8.280 nan 0.000 0.486 10 V N 6.650 126.428 119.914 -0.226 0.000 2.318 10 V HA 0.410 4.530 4.120 0.000 0.000 0.271 10 V C -0.503 175.443 176.094 -0.246 0.000 1.030 10 V CA 0.124 62.306 62.300 -0.198 0.000 0.844 10 V CB 0.973 32.721 31.823 -0.126 0.000 1.015 10 V HN 0.933 nan 8.190 nan 0.000 0.460 11 T N 1.293 115.729 114.554 -0.197 0.000 2.868 11 T HA 0.500 4.850 4.350 0.000 0.000 0.306 11 T C 0.618 175.262 174.700 -0.092 0.000 1.224 11 T CA -0.146 61.864 62.100 -0.150 0.000 1.012 11 T CB 1.743 70.521 68.868 -0.149 0.000 1.221 11 T HN 0.489 nan 8.240 nan 0.000 0.499 12 E N 1.071 121.226 120.200 -0.076 0.000 2.113 12 E HA -0.250 4.100 4.350 0.000 0.000 0.210 12 E C 1.834 178.387 176.600 -0.079 0.000 1.040 12 E CA 2.006 58.361 56.400 -0.074 0.000 0.847 12 E CB -0.202 29.466 29.700 -0.055 0.000 0.755 12 E HN 0.759 nan 8.360 nan 0.000 0.459 13 K N 0.277 120.648 120.400 -0.047 0.000 2.147 13 K HA -0.075 4.245 4.320 0.000 0.000 0.205 13 K C 2.091 178.663 176.600 -0.047 0.000 1.049 13 K CA 1.114 57.378 56.287 -0.038 0.000 0.936 13 K CB -0.121 32.380 32.500 0.001 0.000 0.722 13 K HN 0.194 nan 8.250 nan 0.000 0.446 14 A N 0.904 123.704 122.820 -0.033 0.000 1.930 14 A HA -0.128 4.192 4.320 0.000 0.000 0.217 14 A C 2.031 179.554 177.584 -0.102 0.000 1.175 14 A CA 1.179 53.190 52.037 -0.042 0.000 0.627 14 A CB -0.332 18.656 19.000 -0.021 0.000 0.815 14 A HN 0.237 nan 8.150 nan 0.000 0.443 15 M N 0.648 120.174 119.600 -0.124 0.000 2.080 15 M HA -0.147 4.333 4.480 0.000 0.000 0.260 15 M C 1.693 177.844 176.300 -0.247 0.000 1.068 15 M CA 1.326 56.527 55.300 -0.165 0.000 1.109 15 M CB -1.825 30.679 32.600 -0.160 0.000 1.342 15 M HN 0.408 nan 8.290 nan 0.000 0.405 16 N N 0.858 119.387 118.700 -0.286 0.000 2.149 16 N HA -0.162 4.578 4.740 0.000 0.000 0.188 16 N C 1.317 176.652 175.510 -0.292 0.000 1.019 16 N CA 1.467 54.242 53.050 -0.459 0.000 0.857 16 N CB -0.475 37.828 38.487 -0.306 0.000 0.997 16 N HN 0.362 nan 8.380 nan 0.000 0.426 17 D N 0.536 120.855 120.400 -0.136 0.000 2.144 17 D HA -0.080 4.560 4.640 0.000 0.000 0.200 17 D C 1.974 178.246 176.300 -0.046 0.000 0.978 17 D CA 0.527 54.496 54.000 -0.051 0.000 0.833 17 D CB -0.107 40.670 40.800 -0.037 0.000 0.961 17 D HN 0.234 nan 8.370 nan 0.000 0.470 18 M N 0.310 119.856 119.600 -0.090 0.000 2.077 18 M HA -0.149 4.331 4.480 0.000 0.000 0.261 18 M C 0.918 177.192 176.300 -0.043 0.000 1.070 18 M CA 1.593 56.850 55.300 -0.072 0.000 1.125 18 M CB 0.129 32.668 32.600 -0.101 0.000 1.339 18 M HN -0.146 nan 8.290 nan 0.000 0.409 19 D N -0.199 120.138 120.400 -0.106 0.000 2.149 19 D HA -0.092 4.548 4.640 0.000 0.000 0.201 19 D C 1.794 178.258 176.300 0.274 0.000 0.972 19 D CA 1.498 55.485 54.000 -0.021 0.000 0.835 19 D CB -0.244 40.426 40.800 -0.217 0.000 0.966 19 D HN 0.500 nan 8.370 nan 0.000 0.476 20 F N 0.003 119.948 119.950 -0.009 0.000 2.656 20 F HA 0.170 4.697 4.527 0.000 0.000 0.291 20 F C 1.892 177.689 175.800 -0.005 0.000 1.122 20 F CA 0.010 58.007 58.000 -0.006 0.000 1.427 20 F CB 0.563 39.560 39.000 -0.005 0.000 1.125 20 F HN -0.207 nan 8.300 nan 0.000 0.583 21 Q N -0.237 119.665 119.800 0.170 0.000 2.127 21 Q HA 0.069 4.409 4.340 0.000 0.000 0.222 21 Q C -0.313 175.721 176.000 0.057 0.000 0.794 21 Q CA -0.140 55.720 55.803 0.096 0.000 1.010 21 Q CB 0.597 29.381 28.738 0.076 0.000 1.170 21 Q HN 0.180 nan 8.270 nan 0.000 0.479 22 N N 1.763 120.493 118.700 0.050 0.000 2.740 22 N HA -0.171 4.569 4.740 0.000 0.000 0.248 22 N C -1.413 174.105 175.510 0.015 0.000 1.062 22 N CA 0.879 53.947 53.050 0.029 0.000 0.704 22 N CB -0.523 37.984 38.487 0.033 0.000 0.968 22 N HN 0.174 nan 8.380 nan 0.000 0.547 23 K N 0.120 120.521 120.400 0.001 0.000 2.203 23 K HA 0.602 4.922 4.320 0.000 0.000 0.251 23 K C -0.393 176.177 176.600 -0.050 0.000 0.944 23 K CA -0.760 55.523 56.287 -0.007 0.000 0.829 23 K CB 1.506 34.006 32.500 -0.001 0.000 1.125 23 K HN 0.057 nan 8.250 nan 0.000 0.430 24 L N 2.537 123.727 121.223 -0.055 0.000 2.362 24 L HA 0.368 4.708 4.340 0.000 0.000 0.275 24 L C -0.590 176.143 176.870 -0.228 0.000 0.998 24 L CA -0.723 54.000 54.840 -0.194 0.000 0.820 24 L CB 1.967 43.919 42.059 -0.178 0.000 1.270 24 L HN 0.490 nan 8.230 nan 0.000 0.415 25 Q N 2.719 122.295 119.800 -0.373 0.000 2.293 25 Q HA 0.616 4.956 4.340 0.000 0.000 0.261 25 Q C -1.544 174.198 176.000 -0.430 0.000 0.960 25 Q CA -0.400 55.264 55.803 -0.232 0.000 0.882 25 Q CB 2.241 30.939 28.738 -0.067 0.000 1.275 25 Q HN 0.343 nan 8.270 nan 0.000 0.445 26 F N 0.157 120.097 119.950 -0.016 0.000 2.603 26 F HA 0.632 5.159 4.527 0.000 0.000 0.317 26 F C -0.201 175.543 175.800 -0.093 0.000 1.066 26 F CA -1.160 56.823 58.000 -0.029 0.000 0.941 26 F CB 1.544 40.521 39.000 -0.039 0.000 1.291 26 F HN 0.474 nan 8.300 nan 0.000 0.472 27 A N 2.051 124.878 122.820 0.011 0.000 2.252 27 A HA 0.698 5.018 4.320 0.000 0.000 0.309 27 A C -0.591 176.941 177.584 -0.087 0.000 1.285 27 A CA -0.495 51.445 52.037 -0.161 0.000 0.900 27 A CB 0.069 18.732 19.000 -0.561 0.000 1.157 27 A HN 0.825 nan 8.150 nan 0.000 0.536 28 V N 0.229 120.127 119.914 -0.028 0.000 3.103 28 V HA 0.557 4.677 4.120 0.000 0.000 0.318 28 V C -0.061 176.026 176.094 -0.013 0.000 1.114 28 V CA -1.120 61.181 62.300 0.003 0.000 1.020 28 V CB 1.659 33.494 31.823 0.021 0.000 1.085 28 V HN 0.749 nan 8.190 nan 0.000 0.446 29 D N 1.962 122.373 120.400 0.018 0.000 2.390 29 D HA 0.019 4.659 4.640 0.000 0.000 0.249 29 D C 0.842 177.037 176.300 -0.175 0.000 1.144 29 D CA 0.389 54.327 54.000 -0.103 0.000 0.880 29 D CB 1.381 42.078 40.800 -0.173 0.000 1.182 29 D HN 0.875 nan 8.370 nan 0.000 0.451 30 D N 3.355 123.632 120.400 -0.204 0.000 2.403 30 D HA -0.172 4.468 4.640 0.000 0.000 0.227 30 D C 0.846 177.016 176.300 -0.216 0.000 0.995 30 D CA 0.420 54.318 54.000 -0.170 0.000 0.928 30 D CB 0.017 40.734 40.800 -0.140 0.000 0.887 30 D HN 0.439 nan 8.370 nan 0.000 0.529 31 R N 0.307 120.566 120.500 -0.402 0.000 2.317 31 R HA 0.316 4.656 4.340 0.000 0.000 0.208 31 R C 0.765 177.017 176.300 -0.081 0.000 0.914 31 R CA -0.028 55.863 56.100 -0.348 0.000 1.060 31 R CB 0.502 30.404 30.300 -0.664 0.000 1.015 31 R HN 0.053 nan 8.270 nan 0.000 0.498 32 A N 1.969 124.785 122.820 -0.008 0.000 2.366 32 A HA 0.325 4.645 4.320 0.000 0.000 0.272 32 A C 0.482 178.120 177.584 0.090 0.000 1.135 32 A CA -0.455 51.699 52.037 0.194 0.000 0.804 32 A CB 0.537 19.682 19.000 0.241 0.000 1.064 32 A HN 0.284 nan 8.150 nan 0.000 0.499 33 S N 2.391 118.148 115.700 0.095 0.000 2.652 33 S HA 0.293 4.763 4.470 0.000 0.000 0.270 33 S C 0.850 175.473 174.600 0.037 0.000 1.243 33 S CA -0.335 57.896 58.200 0.051 0.000 0.999 33 S CB 0.907 64.136 63.200 0.048 0.000 0.973 33 S HN 0.654 nan 8.310 nan 0.000 0.544 34 K N 1.028 121.442 120.400 0.023 0.000 2.074 34 K HA -0.088 4.232 4.320 0.000 0.000 0.209 34 K C 2.269 178.877 176.600 0.014 0.000 1.048 34 K CA 1.542 57.839 56.287 0.016 0.000 0.926 34 K CB -1.026 31.481 32.500 0.012 0.000 0.713 34 K HN 0.818 nan 8.250 nan 0.000 0.444 35 G N 1.542 110.351 108.800 0.015 0.000 2.440 35 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 35 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 35 G C 1.179 176.083 174.900 0.007 0.000 1.154 35 G CA 0.896 46.002 45.100 0.010 0.000 0.767 35 G HN 0.362 nan 8.290 nan 0.000 0.552 36 E N -0.072 120.139 120.200 0.018 0.000 2.106 36 E HA -0.054 4.296 4.350 0.000 0.000 0.192 36 E C 2.718 179.318 176.600 0.000 0.000 0.984 36 E CA 0.780 57.188 56.400 0.014 0.000 0.806 36 E CB -0.108 29.624 29.700 0.054 0.000 0.750 36 E HN 0.314 nan 8.360 nan 0.000 0.458 37 V N 1.629 121.545 119.914 0.005 0.000 2.295 37 V HA -0.283 3.837 4.120 0.000 0.000 0.246 37 V C 2.378 178.439 176.094 -0.054 0.000 1.049 37 V CA 1.849 64.131 62.300 -0.031 0.000 1.024 37 V CB -0.773 31.040 31.823 -0.017 0.000 0.648 37 V HN 0.314 nan 8.190 nan 0.000 0.447 38 A N 0.221 123.027 122.820 -0.025 0.000 1.851 38 A HA -0.287 4.033 4.320 0.000 0.000 0.216 38 A C 2.027 179.598 177.584 -0.022 0.000 1.195 38 A CA 2.247 54.273 52.037 -0.019 0.000 0.622 38 A CB -0.784 18.214 19.000 -0.003 0.000 0.831 38 A HN 0.557 nan 8.150 nan 0.000 0.444 39 D N 0.035 120.423 120.400 -0.020 0.000 2.092 39 D HA -0.095 4.545 4.640 0.000 0.000 0.193 39 D C 2.303 178.587 176.300 -0.027 0.000 0.994 39 D CA 1.678 55.666 54.000 -0.020 0.000 0.828 39 D CB -0.724 40.062 40.800 -0.023 0.000 0.963 39 D HN 0.423 nan 8.370 nan 0.000 0.450 40 A N 0.966 123.760 122.820 -0.043 0.000 1.903 40 A HA -0.210 4.110 4.320 0.000 0.000 0.219 40 A C 2.618 180.181 177.584 -0.036 0.000 1.191 40 A CA 1.867 53.872 52.037 -0.053 0.000 0.638 40 A CB -0.962 17.996 19.000 -0.070 0.000 0.823 40 A HN 0.166 nan 8.150 nan 0.000 0.451 41 V N 0.035 119.909 119.914 -0.067 0.000 2.295 41 V HA -0.293 3.827 4.120 0.000 0.000 0.246 41 V C 2.453 178.622 176.094 0.125 0.000 1.049 41 V CA 2.372 64.652 62.300 -0.032 0.000 1.024 41 V CB -0.912 30.814 31.823 -0.162 0.000 0.648 41 V HN 0.659 nan 8.190 nan 0.000 0.447 42 E N -0.034 120.200 120.200 0.056 0.000 2.058 42 E HA -0.257 4.093 4.350 0.000 0.000 0.194 42 E C 2.205 178.844 176.600 0.066 0.000 0.997 42 E CA 1.589 58.030 56.400 0.069 0.000 0.801 42 E CB -0.213 29.506 29.700 0.032 0.000 0.746 42 E HN 0.700 nan 8.360 nan 0.000 0.450 43 E N 0.448 120.664 120.200 0.026 0.000 2.204 43 E HA -0.171 4.179 4.350 0.000 0.000 0.195 43 E C 2.126 178.704 176.600 -0.037 0.000 0.990 43 E CA 0.618 57.014 56.400 -0.007 0.000 0.821 43 E CB 0.067 29.751 29.700 -0.027 0.000 0.750 43 E HN 0.174 nan 8.360 nan 0.000 0.477 44 Q N -0.764 119.013 119.800 -0.039 0.000 2.302 44 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 44 Q C 0.778 176.498 176.000 -0.466 0.000 0.936 44 Q CA 1.012 56.661 55.803 -0.257 0.000 0.886 44 Q CB 0.387 28.920 28.738 -0.342 0.000 0.986 44 Q HN 0.461 nan 8.270 nan 0.000 0.487 45 Y N -0.451 119.857 120.300 0.013 0.000 2.527 45 Y HA 0.186 4.736 4.550 0.000 0.000 0.247 45 Y C -0.108 175.809 175.900 0.028 0.000 1.138 45 Y CA -0.861 57.261 58.100 0.037 0.000 1.228 45 Y CB 0.785 39.289 38.460 0.074 0.000 1.252 45 Y HN -0.015 nan 8.280 nan 0.000 0.531 46 D N 1.867 122.341 120.400 0.122 0.000 2.956 46 D HA -0.125 4.515 4.640 0.000 0.000 0.240 46 D C -0.684 175.671 176.300 0.092 0.000 1.141 46 D CA 1.039 55.085 54.000 0.078 0.000 0.820 46 D CB -0.689 40.140 40.800 0.049 0.000 0.988 46 D HN 0.260 nan 8.370 nan 0.000 0.417 47 V N -1.301 118.670 119.914 0.095 0.000 3.103 47 V HA 0.809 4.929 4.120 0.000 0.000 0.311 47 V C 0.076 176.203 176.094 0.055 0.000 1.322 47 V CA -0.590 61.756 62.300 0.078 0.000 1.063 47 V CB 2.235 34.113 31.823 0.093 0.000 1.090 47 V HN 0.115 nan 8.190 nan 0.000 0.462 48 T N 1.210 115.791 114.554 0.044 0.000 2.809 48 T HA 0.567 4.917 4.350 0.000 0.000 0.296 48 T C -0.463 174.256 174.700 0.031 0.000 1.015 48 T CA -0.208 61.912 62.100 0.033 0.000 0.954 48 T CB 1.053 69.937 68.868 0.027 0.000 0.950 48 T HN 0.691 nan 8.240 nan 0.000 0.450 49 V N 4.625 124.556 119.914 0.028 0.000 2.427 49 V HA 0.134 4.254 4.120 0.000 0.000 0.268 49 V C 1.205 177.312 176.094 0.021 0.000 1.046 49 V CA -0.071 62.245 62.300 0.026 0.000 0.970 49 V CB 0.940 32.775 31.823 0.020 0.000 1.001 49 V HN 0.818 nan 8.190 nan 0.000 0.476 50 E N 2.957 123.171 120.200 0.023 0.000 2.140 50 E HA 0.061 4.411 4.350 0.000 0.000 0.191 50 E C 0.636 177.247 176.600 0.018 0.000 0.973 50 E CA 0.527 56.938 56.400 0.019 0.000 0.829 50 E CB 0.514 30.226 29.700 0.020 0.000 0.781 50 E HN 0.784 nan 8.360 nan 0.000 0.466 51 Q N -0.330 119.482 119.800 0.021 0.000 2.426 51 Q HA 0.385 4.725 4.340 0.000 0.000 0.278 51 Q C -1.939 174.075 176.000 0.023 0.000 1.007 51 Q CA -0.401 55.413 55.803 0.019 0.000 0.850 51 Q CB 2.199 30.947 28.738 0.017 0.000 1.427 51 Q HN -0.127 nan 8.270 nan 0.000 0.391 52 V N 3.199 123.125 119.914 0.020 0.000 2.588 52 V HA 0.559 4.679 4.120 0.000 0.000 0.304 52 V C -0.731 175.374 176.094 0.017 0.000 1.042 52 V CA -0.729 61.585 62.300 0.023 0.000 0.877 52 V CB 2.030 33.865 31.823 0.020 0.000 0.996 52 V HN 0.753 nan 8.190 nan 0.000 0.425 53 N N 2.087 120.798 118.700 0.018 0.000 2.284 53 N HA 0.691 5.431 4.740 0.000 0.000 0.300 53 N C -0.702 174.810 175.510 0.004 0.000 1.047 53 N CA -0.351 52.705 53.050 0.008 0.000 0.821 53 N CB 2.886 41.377 38.487 0.006 0.000 1.337 53 N HN 0.824 nan 8.380 nan 0.000 0.482 54 T N -1.215 113.337 114.554 -0.003 0.000 2.930 54 T HA 0.502 4.852 4.350 0.000 0.000 0.290 54 T C -0.729 173.958 174.700 -0.022 0.000 1.052 54 T CA -0.788 61.305 62.100 -0.012 0.000 1.017 54 T CB 2.695 71.559 68.868 -0.008 0.000 1.137 54 T HN 0.477 nan 8.240 nan 0.000 0.511 55 Q N 1.035 120.815 119.800 -0.034 0.000 2.364 55 Q HA 0.226 4.566 4.340 0.000 0.000 0.257 55 Q C -1.748 174.225 176.000 -0.045 0.000 0.956 55 Q CA -0.671 55.109 55.803 -0.038 0.000 0.924 55 Q CB 1.629 30.339 28.738 -0.046 0.000 1.413 55 Q HN 0.717 nan 8.270 nan 0.000 0.418 56 N N 2.730 121.408 118.700 -0.038 0.000 2.402 56 N HA 0.174 4.914 4.740 0.000 0.000 0.252 56 N C -0.820 174.668 175.510 -0.036 0.000 1.118 56 N CA 0.281 53.307 53.050 -0.039 0.000 0.945 56 N CB 1.374 39.840 38.487 -0.035 0.000 1.147 56 N HN 0.503 nan 8.380 nan 0.000 0.495 57 T N 2.515 117.045 114.554 -0.039 0.000 2.899 57 T HA 0.115 4.465 4.350 0.000 0.000 0.295 57 T C 1.780 176.471 174.700 -0.016 0.000 1.033 57 T CA -0.319 61.763 62.100 -0.031 0.000 1.084 57 T CB 0.705 69.550 68.868 -0.038 0.000 0.979 57 T HN 0.236 nan 8.240 nan 0.000 0.532 58 M N 1.914 121.509 119.600 -0.008 0.000 2.740 58 M HA 0.034 4.514 4.480 0.000 0.000 0.230 58 M C 0.433 176.736 176.300 0.005 0.000 1.100 58 M CA 0.513 55.812 55.300 -0.002 0.000 1.047 58 M CB -0.995 31.606 32.600 0.001 0.000 1.652 58 M HN 0.463 nan 8.290 nan 0.000 0.528 59 D N -0.643 119.763 120.400 0.009 0.000 2.389 59 D HA 0.255 4.895 4.640 0.000 0.000 0.206 59 D C 1.591 177.899 176.300 0.013 0.000 1.055 59 D CA 0.927 54.940 54.000 0.021 0.000 0.856 59 D CB 0.633 41.459 40.800 0.043 0.000 0.957 59 D HN 0.457 nan 8.370 nan 0.000 0.509 60 G N 0.650 109.449 108.800 -0.001 0.000 2.179 60 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 60 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 60 G C 0.243 175.131 174.900 -0.020 0.000 0.990 60 G CA -0.162 44.931 45.100 -0.011 0.000 0.646 60 G HN 0.358 nan 8.290 nan 0.000 0.517 61 E N -0.316 119.876 120.200 -0.014 0.000 2.281 61 E HA 0.619 4.969 4.350 0.000 0.000 0.257 61 E C -0.385 176.190 176.600 -0.042 0.000 0.971 61 E CA -0.966 55.419 56.400 -0.025 0.000 0.839 61 E CB 1.690 31.390 29.700 0.001 0.000 1.238 61 E HN 0.147 nan 8.360 nan 0.000 0.412 62 K N 1.443 121.812 120.400 -0.053 0.000 2.182 62 K HA 0.280 4.600 4.320 0.000 0.000 0.262 62 K C -1.061 175.500 176.600 -0.064 0.000 0.957 62 K CA -0.513 55.740 56.287 -0.056 0.000 0.842 62 K CB 1.271 33.739 32.500 -0.054 0.000 1.099 62 K HN 0.278 nan 8.250 nan 0.000 0.438 63 K N 2.279 122.630 120.400 -0.082 0.000 2.221 63 K HA 0.558 4.878 4.320 0.000 0.000 0.258 63 K C -1.697 174.871 176.600 -0.053 0.000 0.944 63 K CA -0.680 55.539 56.287 -0.113 0.000 0.823 63 K CB 1.807 34.168 32.500 -0.232 0.000 1.113 63 K HN 0.648 nan 8.250 nan 0.000 0.431 64 A N 3.287 126.107 122.820 0.001 0.000 2.343 64 A HA 0.486 4.806 4.320 0.000 0.000 0.308 64 A C -1.252 176.379 177.584 0.078 0.000 1.092 64 A CA -0.725 51.340 52.037 0.046 0.000 0.751 64 A CB 1.420 20.467 19.000 0.078 0.000 1.203 64 A HN 0.438 nan 8.150 nan 0.000 0.452 65 V N 3.553 123.493 119.914 0.043 0.000 2.318 65 V HA 0.358 4.478 4.120 0.000 0.000 0.271 65 V C -0.272 175.858 176.094 0.060 0.000 1.030 65 V CA -0.414 61.908 62.300 0.037 0.000 0.844 65 V CB 1.000 32.827 31.823 0.007 0.000 1.015 65 V HN 0.603 nan 8.190 nan 0.000 0.460 66 V N 5.748 125.721 119.914 0.098 0.000 2.370 66 V HA 0.494 4.614 4.120 0.000 0.000 0.283 66 V C 0.247 176.380 176.094 0.065 0.000 1.023 66 V CA -0.718 61.641 62.300 0.097 0.000 0.857 66 V CB 1.566 33.490 31.823 0.168 0.000 0.985 66 V HN 0.842 nan 8.190 nan 0.000 0.443 67 R N 4.432 124.958 120.500 0.044 0.000 2.368 67 R HA 0.693 5.033 4.340 0.000 0.000 0.302 67 R C -1.012 175.308 176.300 0.034 0.000 1.002 67 R CA -0.557 55.563 56.100 0.033 0.000 0.929 67 R CB 0.979 31.296 30.300 0.027 0.000 1.073 67 R HN 0.690 nan 8.270 nan 0.000 0.464 68 L N 1.984 123.225 121.223 0.031 0.000 2.365 68 L HA 0.419 4.759 4.340 0.000 0.000 0.267 68 L C 0.474 177.360 176.870 0.027 0.000 1.033 68 L CA -0.956 53.903 54.840 0.031 0.000 0.802 68 L CB 1.718 43.795 42.059 0.031 0.000 1.267 68 L HN 0.737 nan 8.230 nan 0.000 0.457 69 S N -1.174 114.542 115.700 0.027 0.000 2.592 69 S HA 0.122 4.592 4.470 0.000 0.000 0.271 69 S C 0.664 175.278 174.600 0.023 0.000 1.326 69 S CA -0.657 57.557 58.200 0.023 0.000 1.024 69 S CB 1.034 64.247 63.200 0.022 0.000 0.921 69 S HN 0.670 nan 8.310 nan 0.000 0.527 70 E N 0.409 120.622 120.200 0.021 0.000 2.333 70 E HA -0.222 4.128 4.350 0.000 0.000 0.200 70 E C 1.170 177.782 176.600 0.020 0.000 1.010 70 E CA 1.123 57.535 56.400 0.020 0.000 0.841 70 E CB -0.091 29.619 29.700 0.017 0.000 0.757 70 E HN 0.730 nan 8.360 nan 0.000 0.508 71 D N 0.813 121.225 120.400 0.021 0.000 2.178 71 D HA -0.091 4.549 4.640 0.000 0.000 0.202 71 D C 0.172 176.487 176.300 0.025 0.000 0.974 71 D CA 0.757 54.770 54.000 0.021 0.000 0.841 71 D CB 0.259 41.072 40.800 0.021 0.000 0.953 71 D HN 0.079 nan 8.370 nan 0.000 0.478 72 D N 0.303 120.720 120.400 0.028 0.000 2.268 72 D HA 0.168 4.808 4.640 0.000 0.000 0.249 72 D C -0.557 175.761 176.300 0.030 0.000 1.008 72 D CA -0.278 53.742 54.000 0.033 0.000 0.939 72 D CB 1.720 42.543 40.800 0.039 0.000 1.170 72 D HN 0.010 nan 8.370 nan 0.000 0.468 73 D N 0.183 120.602 120.400 0.031 0.000 2.469 73 D HA 0.302 4.942 4.640 0.000 0.000 0.251 73 D C 0.527 176.840 176.300 0.022 0.000 1.173 73 D CA -0.597 53.419 54.000 0.027 0.000 0.882 73 D CB 1.775 42.592 40.800 0.028 0.000 1.129 73 D HN 0.321 nan 8.370 nan 0.000 0.549 74 A N 4.054 126.881 122.820 0.012 0.000 1.892 74 A HA -0.273 4.047 4.320 0.000 0.000 0.218 74 A C 1.905 179.480 177.584 -0.015 0.000 1.188 74 A CA 1.661 53.692 52.037 -0.010 0.000 0.631 74 A CB -0.469 18.518 19.000 -0.022 0.000 0.822 74 A HN 0.743 nan 8.150 nan 0.000 0.447 75 Q N -0.615 119.181 119.800 -0.006 0.000 2.173 75 Q HA -0.259 4.081 4.340 0.000 0.000 0.208 75 Q C 2.017 178.019 176.000 0.004 0.000 0.989 75 Q CA 1.987 57.786 55.803 -0.007 0.000 0.872 75 Q CB -0.255 28.487 28.738 0.006 0.000 0.909 75 Q HN 0.810 nan 8.270 nan 0.000 0.420 76 E N -0.241 119.969 120.200 0.017 0.000 2.076 76 E HA -0.101 4.249 4.350 0.000 0.000 0.190 76 E C 2.165 178.791 176.600 0.044 0.000 0.979 76 E CA 1.077 57.495 56.400 0.029 0.000 0.807 76 E CB 0.088 29.808 29.700 0.033 0.000 0.761 76 E HN 0.126 nan 8.360 nan 0.000 0.454 77 V N 1.736 121.679 119.914 0.048 0.000 2.332 77 V HA -0.273 3.847 4.120 0.000 0.000 0.248 77 V C 2.340 178.486 176.094 0.085 0.000 1.055 77 V CA 1.970 64.322 62.300 0.087 0.000 1.038 77 V CB -0.698 31.164 31.823 0.064 0.000 0.651 77 V HN 0.301 nan 8.190 nan 0.000 0.450 78 A N 0.548 123.379 122.820 0.019 0.000 2.016 78 A HA -0.116 4.204 4.320 0.000 0.000 0.217 78 A C 2.484 180.084 177.584 0.027 0.000 1.162 78 A CA 1.552 53.590 52.037 0.003 0.000 0.662 78 A CB -0.567 18.395 19.000 -0.063 0.000 0.812 78 A HN 0.672 nan 8.150 nan 0.000 0.450 79 S N 1.051 116.767 115.700 0.026 0.000 2.442 79 S HA -0.191 4.279 4.470 0.000 0.000 0.236 79 S C 1.788 176.411 174.600 0.039 0.000 1.007 79 S CA 1.028 59.243 58.200 0.024 0.000 0.965 79 S CB -0.507 62.705 63.200 0.019 0.000 0.773 79 S HN 0.752 nan 8.310 nan 0.000 0.504 80 R N 1.622 122.159 120.500 0.063 0.000 2.313 80 R HA 0.317 4.657 4.340 0.000 0.000 0.199 80 R C 0.962 177.305 176.300 0.072 0.000 0.958 80 R CA 0.238 56.377 56.100 0.065 0.000 1.047 80 R CB -0.826 29.519 30.300 0.074 0.000 0.955 80 R HN 0.678 nan 8.270 nan 0.000 0.481 81 I N 0.000 120.619 120.570 0.082 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.351 61.300 0.085 0.000 0.000 81 I CB 0.000 38.089 38.000 0.148 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000