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 3ccl_1_S 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 0.000 174.624 174.600 0.040 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.126 63.200 -0.124 0.000 0.593 2 W N 2.952 124.253 121.300 0.002 0.000 2.238 2 W HA 0.527 5.187 4.660 0.000 0.000 0.321 2 W C -0.911 175.608 176.519 0.000 0.000 1.293 2 W CA -0.283 57.065 57.345 0.004 0.000 1.204 2 W CB -0.146 29.317 29.460 0.005 0.000 1.167 2 W HN 0.507 nan 8.180 nan 0.000 0.553 3 D N 2.082 122.625 120.400 0.239 0.000 2.264 3 D HA 0.150 4.790 4.640 0.000 0.000 0.249 3 D C 1.176 177.650 176.300 0.290 0.000 1.070 3 D CA -0.551 53.520 54.000 0.118 0.000 0.912 3 D CB 2.662 43.515 40.800 0.088 0.000 1.193 3 D HN 0.132 nan 8.370 nan 0.000 0.427 4 V N 1.351 121.359 119.914 0.158 0.000 2.255 4 V HA -0.090 4.030 4.120 0.000 0.000 0.243 4 V C 1.241 177.420 176.094 0.143 0.000 1.038 4 V CA 0.936 63.376 62.300 0.234 0.000 1.008 4 V CB -0.191 31.691 31.823 0.099 0.000 0.645 4 V HN 0.478 nan 8.190 nan 0.000 0.449 5 I N 0.682 121.286 120.570 0.057 0.000 2.352 5 I HA 0.123 4.293 4.170 0.000 0.000 0.290 5 I C 1.150 177.328 176.117 0.101 0.000 1.036 5 I CA 0.168 61.487 61.300 0.031 0.000 1.336 5 I CB 0.946 38.918 38.000 -0.047 0.000 1.407 5 I HN 0.152 nan 8.210 nan 0.000 0.497 6 K N 4.501 124.967 120.400 0.110 0.000 2.020 6 K HA 0.055 4.375 4.320 0.000 0.000 0.206 6 K C -0.123 176.630 176.600 0.256 0.000 1.038 6 K CA 0.957 57.342 56.287 0.162 0.000 0.947 6 K CB 0.168 32.756 32.500 0.146 0.000 0.744 6 K HN 0.804 nan 8.250 nan 0.000 0.442 7 H N -2.960 116.232 119.070 0.203 0.000 2.987 7 H HA 0.340 4.896 4.556 0.000 0.000 0.316 7 H C -3.181 172.311 175.328 0.272 0.000 1.380 7 H CA -2.164 54.013 56.048 0.215 0.000 1.160 7 H CB 0.939 30.777 29.762 0.126 0.000 1.865 7 H HN -0.219 nan 8.280 nan 0.000 0.521 8 P HA 0.077 nan 4.420 nan 0.000 0.275 8 P C -0.753 176.584 177.300 0.061 0.000 1.227 8 P CA -0.058 63.055 63.100 0.022 0.000 0.781 8 P CB 0.374 32.053 31.700 -0.034 0.000 0.906 9 H N 3.141 122.116 119.070 -0.158 0.000 2.690 9 H HA 0.300 4.856 4.556 0.000 0.000 0.289 9 H C -1.024 174.251 175.328 -0.089 0.000 1.089 9 H CA -0.363 55.644 56.048 -0.069 0.000 1.299 9 H CB 0.499 30.207 29.762 -0.091 0.000 1.405 9 H HN 0.104 nan 8.280 nan 0.000 0.463 10 V N 6.767 126.545 119.914 -0.227 0.000 2.313 10 V HA 0.452 4.572 4.120 0.000 0.000 0.278 10 V C -0.569 175.413 176.094 -0.187 0.000 1.017 10 V CA 0.068 62.272 62.300 -0.160 0.000 0.823 10 V CB 0.989 32.748 31.823 -0.107 0.000 1.010 10 V HN 0.943 nan 8.190 nan 0.000 0.443 11 T N 1.178 115.665 114.554 -0.112 0.000 2.812 11 T HA 0.499 4.849 4.350 0.000 0.000 0.294 11 T C 0.624 175.301 174.700 -0.038 0.000 1.159 11 T CA -0.250 61.808 62.100 -0.070 0.000 1.008 11 T CB 1.763 70.622 68.868 -0.016 0.000 1.289 11 T HN 0.454 nan 8.240 nan 0.000 0.514 12 E N 0.278 120.460 120.200 -0.029 0.000 2.085 12 E HA -0.144 4.206 4.350 0.000 0.000 0.194 12 E C 1.925 178.506 176.600 -0.033 0.000 0.994 12 E CA 1.220 57.599 56.400 -0.035 0.000 0.801 12 E CB -0.064 29.623 29.700 -0.021 0.000 0.743 12 E HN 0.652 nan 8.360 nan 0.000 0.453 13 K N 0.448 120.847 120.400 -0.002 0.000 2.211 13 K HA -0.091 4.229 4.320 0.000 0.000 0.203 13 K C 2.012 178.605 176.600 -0.010 0.000 1.050 13 K CA 0.976 57.265 56.287 0.003 0.000 0.945 13 K CB -0.016 32.498 32.500 0.024 0.000 0.732 13 K HN 0.109 nan 8.250 nan 0.000 0.451 14 A N 0.748 123.571 122.820 0.005 0.000 1.929 14 A HA -0.103 4.217 4.320 0.000 0.000 0.216 14 A C 2.005 179.541 177.584 -0.080 0.000 1.176 14 A CA 1.003 53.033 52.037 -0.011 0.000 0.628 14 A CB -0.247 18.780 19.000 0.045 0.000 0.816 14 A HN 0.220 nan 8.150 nan 0.000 0.444 15 M N 0.298 119.838 119.600 -0.100 0.000 2.099 15 M HA -0.080 4.400 4.480 0.000 0.000 0.262 15 M C 1.664 177.821 176.300 -0.238 0.000 1.067 15 M CA 1.126 56.333 55.300 -0.155 0.000 1.124 15 M CB -1.754 30.759 32.600 -0.147 0.000 1.353 15 M HN 0.364 nan 8.290 nan 0.000 0.410 16 N N 1.320 119.882 118.700 -0.230 0.000 2.061 16 N HA -0.172 4.568 4.740 0.000 0.000 0.193 16 N C 1.276 176.659 175.510 -0.212 0.000 1.030 16 N CA 1.561 54.416 53.050 -0.324 0.000 0.856 16 N CB -0.582 37.850 38.487 -0.092 0.000 1.023 16 N HN 0.314 nan 8.380 nan 0.000 0.424 17 D N 0.360 120.705 120.400 -0.092 0.000 2.182 17 D HA -0.124 4.516 4.640 0.000 0.000 0.201 17 D C 1.933 178.195 176.300 -0.063 0.000 0.986 17 D CA 0.561 54.538 54.000 -0.039 0.000 0.847 17 D CB -0.162 40.619 40.800 -0.032 0.000 0.942 17 D HN 0.311 nan 8.370 nan 0.000 0.467 18 M N 0.190 119.719 119.600 -0.119 0.000 2.123 18 M HA -0.132 4.348 4.480 0.000 0.000 0.263 18 M C 0.938 177.167 176.300 -0.119 0.000 1.069 18 M CA 1.520 56.751 55.300 -0.116 0.000 1.133 18 M CB 0.219 32.736 32.600 -0.137 0.000 1.356 18 M HN -0.199 nan 8.290 nan 0.000 0.415 19 D N -0.290 119.968 120.400 -0.235 0.000 2.149 19 D HA -0.063 4.577 4.640 0.000 0.000 0.201 19 D C 1.735 178.012 176.300 -0.038 0.000 0.972 19 D CA 1.438 55.285 54.000 -0.255 0.000 0.835 19 D CB -0.136 40.337 40.800 -0.545 0.000 0.966 19 D HN 0.479 nan 8.370 nan 0.000 0.476 20 F N -0.012 119.932 119.950 -0.011 0.000 2.559 20 F HA 0.172 4.699 4.527 0.000 0.000 0.286 20 F C 1.976 177.771 175.800 -0.008 0.000 1.108 20 F CA 0.002 57.996 58.000 -0.008 0.000 1.436 20 F CB 0.469 39.464 39.000 -0.007 0.000 1.130 20 F HN -0.233 nan 8.300 nan 0.000 0.584 21 Q N -0.211 119.684 119.800 0.158 0.000 2.171 21 Q HA 0.097 4.437 4.340 0.000 0.000 0.218 21 Q C -0.322 175.706 176.000 0.047 0.000 0.822 21 Q CA -0.170 55.688 55.803 0.090 0.000 0.987 21 Q CB 0.560 29.343 28.738 0.075 0.000 1.144 21 Q HN 0.162 nan 8.270 nan 0.000 0.494 22 N N 1.671 120.391 118.700 0.033 0.000 2.758 22 N HA -0.163 4.577 4.740 0.000 0.000 0.248 22 N C -1.547 173.963 175.510 -0.000 0.000 1.076 22 N CA 0.834 53.891 53.050 0.012 0.000 0.696 22 N CB -0.555 37.946 38.487 0.022 0.000 0.979 22 N HN 0.168 nan 8.380 nan 0.000 0.550 23 K N 0.245 120.636 120.400 -0.015 0.000 2.259 23 K HA 0.587 4.907 4.320 0.000 0.000 0.252 23 K C -0.364 176.196 176.600 -0.067 0.000 0.936 23 K CA -0.678 55.596 56.287 -0.022 0.000 0.810 23 K CB 1.552 34.045 32.500 -0.013 0.000 1.143 23 K HN 0.063 nan 8.250 nan 0.000 0.427 24 L N 2.784 123.962 121.223 -0.075 0.000 2.341 24 L HA 0.387 4.727 4.340 0.000 0.000 0.278 24 L C -0.413 176.306 176.870 -0.251 0.000 1.005 24 L CA -0.832 53.875 54.840 -0.221 0.000 0.818 24 L CB 1.860 43.766 42.059 -0.255 0.000 1.259 24 L HN 0.479 nan 8.230 nan 0.000 0.418 25 Q N 2.590 122.169 119.800 -0.369 0.000 2.256 25 Q HA 0.632 4.972 4.340 0.000 0.000 0.257 25 Q C -1.519 174.222 176.000 -0.431 0.000 0.936 25 Q CA -0.414 55.246 55.803 -0.239 0.000 0.903 25 Q CB 2.381 31.054 28.738 -0.108 0.000 1.263 25 Q HN 0.347 nan 8.270 nan 0.000 0.440 26 F N 0.027 119.956 119.950 -0.035 0.000 2.603 26 F HA 0.633 5.160 4.527 0.000 0.000 0.317 26 F C -0.332 175.409 175.800 -0.097 0.000 1.066 26 F CA -1.143 56.828 58.000 -0.048 0.000 0.941 26 F CB 1.606 40.581 39.000 -0.041 0.000 1.291 26 F HN 0.497 nan 8.300 nan 0.000 0.472 27 A N 1.972 124.798 122.820 0.011 0.000 2.252 27 A HA 0.736 5.056 4.320 0.000 0.000 0.309 27 A C -0.684 176.876 177.584 -0.041 0.000 1.285 27 A CA -0.507 51.455 52.037 -0.125 0.000 0.900 27 A CB 0.257 18.954 19.000 -0.505 0.000 1.157 27 A HN 0.830 nan 8.150 nan 0.000 0.536 28 V N 0.038 119.954 119.914 0.004 0.000 3.113 28 V HA 0.559 4.679 4.120 0.000 0.000 0.316 28 V C -0.087 176.013 176.094 0.011 0.000 1.125 28 V CA -1.123 61.194 62.300 0.027 0.000 1.026 28 V CB 1.645 33.488 31.823 0.034 0.000 1.080 28 V HN 0.756 nan 8.190 nan 0.000 0.444 29 D N 1.289 121.707 120.400 0.031 0.000 2.383 29 D HA 0.041 4.681 4.640 0.000 0.000 0.252 29 D C 0.624 176.823 176.300 -0.169 0.000 1.166 29 D CA 0.619 54.568 54.000 -0.085 0.000 0.879 29 D CB 1.510 42.247 40.800 -0.105 0.000 1.164 29 D HN 0.930 nan 8.370 nan 0.000 0.462 30 D N 2.279 122.563 120.400 -0.193 0.000 2.403 30 D HA -0.141 4.499 4.640 0.000 0.000 0.227 30 D C 1.116 177.286 176.300 -0.215 0.000 0.995 30 D CA 0.779 54.681 54.000 -0.165 0.000 0.928 30 D CB 0.058 40.782 40.800 -0.127 0.000 0.887 30 D HN 0.305 nan 8.370 nan 0.000 0.529 31 R N -0.064 120.198 120.500 -0.397 0.000 2.290 31 R HA 0.347 4.687 4.340 0.000 0.000 0.197 31 R C 0.464 176.691 176.300 -0.123 0.000 0.913 31 R CA 0.150 56.021 56.100 -0.382 0.000 1.040 31 R CB 0.503 30.330 30.300 -0.788 0.000 0.992 31 R HN 0.141 nan 8.270 nan 0.000 0.500 32 A N 1.843 124.638 122.820 -0.042 0.000 2.409 32 A HA 0.320 4.640 4.320 0.000 0.000 0.262 32 A C 0.501 178.138 177.584 0.089 0.000 1.113 32 A CA -0.393 51.758 52.037 0.190 0.000 0.790 32 A CB 0.500 19.648 19.000 0.247 0.000 1.046 32 A HN 0.284 nan 8.150 nan 0.000 0.496 33 S N 2.260 118.019 115.700 0.098 0.000 2.681 33 S HA 0.315 4.785 4.470 0.000 0.000 0.270 33 S C 0.888 175.512 174.600 0.041 0.000 1.209 33 S CA -0.277 57.956 58.200 0.054 0.000 0.988 33 S CB 0.814 64.045 63.200 0.051 0.000 1.006 33 S HN 0.652 nan 8.310 nan 0.000 0.558 34 K N 0.517 120.932 120.400 0.026 0.000 2.063 34 K HA -0.054 4.266 4.320 0.000 0.000 0.208 34 K C 2.267 178.877 176.600 0.017 0.000 1.048 34 K CA 1.445 57.743 56.287 0.019 0.000 0.928 34 K CB -1.016 31.492 32.500 0.014 0.000 0.713 34 K HN 0.807 nan 8.250 nan 0.000 0.442 35 G N 1.392 110.203 108.800 0.019 0.000 2.422 35 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 35 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 35 G C 1.150 176.057 174.900 0.012 0.000 1.146 35 G CA 0.746 45.855 45.100 0.014 0.000 0.769 35 G HN 0.349 nan 8.290 nan 0.000 0.547 36 E N -0.063 120.152 120.200 0.025 0.000 2.152 36 E HA -0.030 4.320 4.350 0.000 0.000 0.192 36 E C 2.656 179.263 176.600 0.011 0.000 0.983 36 E CA 0.607 57.022 56.400 0.025 0.000 0.818 36 E CB -0.002 29.739 29.700 0.068 0.000 0.758 36 E HN 0.335 nan 8.360 nan 0.000 0.467 37 V N 1.430 121.351 119.914 0.012 0.000 2.453 37 V HA -0.214 3.906 4.120 0.000 0.000 0.247 37 V C 2.308 178.374 176.094 -0.048 0.000 1.048 37 V CA 1.656 63.942 62.300 -0.023 0.000 1.049 37 V CB -0.600 31.215 31.823 -0.012 0.000 0.672 37 V HN 0.282 nan 8.190 nan 0.000 0.457 38 A N 0.333 123.142 122.820 -0.019 0.000 1.858 38 A HA -0.241 4.079 4.320 0.000 0.000 0.216 38 A C 2.008 179.582 177.584 -0.016 0.000 1.190 38 A CA 2.064 54.092 52.037 -0.014 0.000 0.617 38 A CB -0.721 18.279 19.000 0.001 0.000 0.827 38 A HN 0.512 nan 8.150 nan 0.000 0.443 39 D N 0.219 120.610 120.400 -0.015 0.000 2.103 39 D HA -0.139 4.501 4.640 0.000 0.000 0.190 39 D C 2.274 178.560 176.300 -0.024 0.000 0.997 39 D CA 1.881 55.871 54.000 -0.017 0.000 0.833 39 D CB -0.792 39.996 40.800 -0.021 0.000 0.961 39 D HN 0.410 nan 8.370 nan 0.000 0.447 40 A N 0.670 123.466 122.820 -0.040 0.000 1.927 40 A HA -0.222 4.098 4.320 0.000 0.000 0.220 40 A C 2.582 180.143 177.584 -0.037 0.000 1.185 40 A CA 2.016 54.022 52.037 -0.053 0.000 0.639 40 A CB -0.913 18.047 19.000 -0.066 0.000 0.820 40 A HN 0.188 nan 8.150 nan 0.000 0.451 41 V N -0.167 119.716 119.914 -0.053 0.000 2.358 41 V HA -0.233 3.887 4.120 0.000 0.000 0.246 41 V C 2.366 178.545 176.094 0.141 0.000 1.047 41 V CA 2.135 64.444 62.300 0.015 0.000 1.035 41 V CB -0.840 30.902 31.823 -0.135 0.000 0.658 41 V HN 0.642 nan 8.190 nan 0.000 0.452 42 E N -0.006 120.231 120.200 0.061 0.000 2.110 42 E HA -0.243 4.107 4.350 0.000 0.000 0.193 42 E C 2.178 178.811 176.600 0.054 0.000 0.988 42 E CA 1.454 57.893 56.400 0.064 0.000 0.804 42 E CB -0.081 29.637 29.700 0.030 0.000 0.745 42 E HN 0.702 nan 8.360 nan 0.000 0.458 43 E N 0.303 120.515 120.200 0.020 0.000 2.112 43 E HA -0.089 4.261 4.350 0.000 0.000 0.190 43 E C 2.088 178.657 176.600 -0.052 0.000 0.979 43 E CA 0.429 56.820 56.400 -0.015 0.000 0.814 43 E CB 0.173 29.854 29.700 -0.033 0.000 0.762 43 E HN 0.068 nan 8.360 nan 0.000 0.460 44 Q N -0.724 119.028 119.800 -0.079 0.000 2.389 44 Q HA -0.037 4.303 4.340 0.000 0.000 0.204 44 Q C 0.598 176.270 176.000 -0.546 0.000 0.944 44 Q CA 1.039 56.658 55.803 -0.306 0.000 0.908 44 Q CB 0.457 28.961 28.738 -0.389 0.000 1.002 44 Q HN 0.452 nan 8.270 nan 0.000 0.493 45 Y N -1.278 119.026 120.300 0.007 0.000 2.448 45 Y HA 0.131 4.681 4.550 0.000 0.000 0.257 45 Y C -0.167 175.747 175.900 0.024 0.000 1.089 45 Y CA -0.600 57.520 58.100 0.032 0.000 1.245 45 Y CB 0.858 39.358 38.460 0.066 0.000 1.282 45 Y HN -0.014 nan 8.280 nan 0.000 0.529 46 D N 1.256 121.731 120.400 0.124 0.000 2.956 46 D HA -0.108 4.532 4.640 0.000 0.000 0.240 46 D C -0.917 175.438 176.300 0.090 0.000 1.141 46 D CA 0.960 55.006 54.000 0.078 0.000 0.820 46 D CB -0.833 39.995 40.800 0.046 0.000 0.988 46 D HN 0.215 nan 8.370 nan 0.000 0.417 47 V N -1.682 118.288 119.914 0.093 0.000 3.182 47 V HA 0.855 4.975 4.120 0.000 0.000 0.308 47 V C 0.223 176.349 176.094 0.054 0.000 1.240 47 V CA -0.610 61.734 62.300 0.075 0.000 1.063 47 V CB 2.313 34.188 31.823 0.087 0.000 1.076 47 V HN 0.134 nan 8.190 nan 0.000 0.446 48 T N 1.603 116.182 114.554 0.041 0.000 2.756 48 T HA 0.599 4.949 4.350 0.000 0.000 0.290 48 T C -0.327 174.391 174.700 0.030 0.000 0.985 48 T CA -0.222 61.896 62.100 0.031 0.000 0.955 48 T CB 1.128 70.011 68.868 0.025 0.000 0.930 48 T HN 0.700 nan 8.240 nan 0.000 0.451 49 V N 4.513 124.443 119.914 0.028 0.000 2.461 49 V HA 0.196 4.316 4.120 0.000 0.000 0.275 49 V C 1.084 177.191 176.094 0.021 0.000 1.047 49 V CA -0.250 62.065 62.300 0.026 0.000 0.955 49 V CB 1.315 33.151 31.823 0.023 0.000 0.988 49 V HN 0.840 nan 8.190 nan 0.000 0.471 50 E N 2.685 122.898 120.200 0.021 0.000 2.079 50 E HA 0.086 4.436 4.350 0.000 0.000 0.191 50 E C 0.565 177.175 176.600 0.017 0.000 0.961 50 E CA 0.519 56.929 56.400 0.018 0.000 0.823 50 E CB 0.522 30.232 29.700 0.018 0.000 0.789 50 E HN 0.745 nan 8.360 nan 0.000 0.459 51 Q N 0.144 119.955 119.800 0.019 0.000 2.379 51 Q HA 0.456 4.796 4.340 0.000 0.000 0.278 51 Q C -1.794 174.219 176.000 0.022 0.000 1.068 51 Q CA -0.488 55.325 55.803 0.018 0.000 0.816 51 Q CB 2.601 31.348 28.738 0.015 0.000 1.387 51 Q HN -0.132 nan 8.270 nan 0.000 0.413 52 V N 3.316 123.241 119.914 0.019 0.000 2.531 52 V HA 0.505 4.625 4.120 0.000 0.000 0.301 52 V C -0.753 175.351 176.094 0.016 0.000 1.034 52 V CA -0.758 61.556 62.300 0.022 0.000 0.865 52 V CB 1.920 33.755 31.823 0.020 0.000 0.995 52 V HN 0.771 nan 8.190 nan 0.000 0.424 53 N N 2.335 121.044 118.700 0.015 0.000 2.314 53 N HA 0.640 5.380 4.740 0.000 0.000 0.294 53 N C -0.542 174.969 175.510 0.001 0.000 1.029 53 N CA -0.335 52.718 53.050 0.006 0.000 0.845 53 N CB 2.830 41.318 38.487 0.002 0.000 1.321 53 N HN 0.821 nan 8.380 nan 0.000 0.481 54 T N -0.899 113.653 114.554 -0.004 0.000 2.940 54 T HA 0.514 4.864 4.350 0.000 0.000 0.288 54 T C -0.568 174.119 174.700 -0.021 0.000 1.045 54 T CA -0.731 61.363 62.100 -0.011 0.000 1.018 54 T CB 2.607 71.471 68.868 -0.006 0.000 1.151 54 T HN 0.514 nan 8.240 nan 0.000 0.529 55 Q N 0.631 120.413 119.800 -0.030 0.000 2.352 55 Q HA 0.263 4.603 4.340 0.000 0.000 0.270 55 Q C -1.854 174.124 176.000 -0.036 0.000 1.006 55 Q CA -0.736 55.047 55.803 -0.034 0.000 0.880 55 Q CB 1.710 30.421 28.738 -0.045 0.000 1.392 55 Q HN 0.704 nan 8.270 nan 0.000 0.401 56 N N 2.678 121.360 118.700 -0.030 0.000 2.500 56 N HA 0.203 4.943 4.740 0.000 0.000 0.236 56 N C -0.903 174.592 175.510 -0.025 0.000 1.022 56 N CA 0.130 53.162 53.050 -0.029 0.000 0.935 56 N CB 1.450 39.920 38.487 -0.028 0.000 1.147 56 N HN 0.547 nan 8.380 nan 0.000 0.512 57 T N 2.025 116.563 114.554 -0.026 0.000 2.855 57 T HA 0.056 4.406 4.350 0.000 0.000 0.314 57 T C 1.729 176.426 174.700 -0.005 0.000 1.077 57 T CA -0.107 61.983 62.100 -0.016 0.000 1.095 57 T CB 0.653 69.514 68.868 -0.012 0.000 0.987 57 T HN 0.229 nan 8.240 nan 0.000 0.546 58 M N 1.989 121.589 119.600 0.001 0.000 2.726 58 M HA 0.087 4.567 4.480 0.000 0.000 0.211 58 M C 0.039 176.346 176.300 0.012 0.000 1.190 58 M CA 0.437 55.739 55.300 0.004 0.000 1.000 58 M CB -1.237 31.367 32.600 0.005 0.000 1.790 58 M HN 0.469 nan 8.290 nan 0.000 0.467 59 D N -0.981 119.429 120.400 0.016 0.000 2.503 59 D HA 0.321 4.961 4.640 0.000 0.000 0.218 59 D C 1.375 177.687 176.300 0.020 0.000 1.183 59 D CA 0.620 54.636 54.000 0.026 0.000 0.827 59 D CB 0.670 41.499 40.800 0.049 0.000 1.034 59 D HN 0.453 nan 8.370 nan 0.000 0.510 60 G N 0.777 109.581 108.800 0.006 0.000 2.184 60 G HA2 -0.293 3.667 3.960 0.000 0.000 0.264 60 G HA3 -0.293 3.667 3.960 0.000 0.000 0.264 60 G C 0.258 175.153 174.900 -0.008 0.000 0.975 60 G CA 0.256 45.353 45.100 -0.004 0.000 0.642 60 G HN 0.389 nan 8.290 nan 0.000 0.536 61 E N -0.316 119.886 120.200 0.004 0.000 2.249 61 E HA 0.572 4.922 4.350 0.000 0.000 0.263 61 E C -0.232 176.359 176.600 -0.016 0.000 0.950 61 E CA -0.937 55.464 56.400 0.001 0.000 0.827 61 E CB 1.628 31.349 29.700 0.036 0.000 1.220 61 E HN 0.182 nan 8.360 nan 0.000 0.411 62 K N 1.776 122.160 120.400 -0.026 0.000 2.185 62 K HA 0.216 4.536 4.320 0.000 0.000 0.269 62 K C -0.914 175.665 176.600 -0.035 0.000 0.987 62 K CA -0.497 55.770 56.287 -0.033 0.000 0.865 62 K CB 1.066 33.543 32.500 -0.037 0.000 1.090 62 K HN 0.283 nan 8.250 nan 0.000 0.450 63 K N 2.740 123.105 120.400 -0.057 0.000 2.206 63 K HA 0.472 4.792 4.320 0.000 0.000 0.264 63 K C -1.545 175.024 176.600 -0.051 0.000 0.967 63 K CA -0.598 55.633 56.287 -0.092 0.000 0.844 63 K CB 1.620 33.996 32.500 -0.205 0.000 1.099 63 K HN 0.651 nan 8.250 nan 0.000 0.441 64 A N 3.515 126.335 122.820 -0.001 0.000 2.331 64 A HA 0.497 4.817 4.320 0.000 0.000 0.320 64 A C -1.106 176.514 177.584 0.060 0.000 1.138 64 A CA -0.744 51.317 52.037 0.040 0.000 0.790 64 A CB 1.443 20.490 19.000 0.078 0.000 1.206 64 A HN 0.468 nan 8.150 nan 0.000 0.470 65 V N 3.703 123.636 119.914 0.031 0.000 2.294 65 V HA 0.293 4.413 4.120 0.000 0.000 0.272 65 V C -0.262 175.863 176.094 0.051 0.000 1.027 65 V CA -0.433 61.881 62.300 0.023 0.000 0.823 65 V CB 0.941 32.759 31.823 -0.008 0.000 1.030 65 V HN 0.602 nan 8.190 nan 0.000 0.457 66 V N 5.737 125.707 119.914 0.095 0.000 2.370 66 V HA 0.447 4.567 4.120 0.000 0.000 0.279 66 V C 0.391 176.520 176.094 0.058 0.000 1.029 66 V CA -0.612 61.745 62.300 0.096 0.000 0.870 66 V CB 1.434 33.363 31.823 0.176 0.000 0.984 66 V HN 0.809 nan 8.190 nan 0.000 0.451 67 R N 4.841 125.364 120.500 0.039 0.000 2.265 67 R HA 0.608 4.948 4.340 0.000 0.000 0.319 67 R C -0.892 175.425 176.300 0.029 0.000 1.006 67 R CA -0.541 55.576 56.100 0.027 0.000 0.880 67 R CB 0.785 31.099 30.300 0.022 0.000 1.077 67 R HN 0.678 nan 8.270 nan 0.000 0.454 68 L N 2.434 123.672 121.223 0.025 0.000 2.416 68 L HA 0.359 4.699 4.340 0.000 0.000 0.262 68 L C 0.812 177.696 176.870 0.023 0.000 1.093 68 L CA -0.766 54.090 54.840 0.026 0.000 0.801 68 L CB 1.539 43.612 42.059 0.023 0.000 1.191 68 L HN 0.735 nan 8.230 nan 0.000 0.459 69 S N -0.511 115.203 115.700 0.023 0.000 2.608 69 S HA 0.077 4.547 4.470 0.000 0.000 0.261 69 S C 0.730 175.342 174.600 0.020 0.000 1.314 69 S CA -0.518 57.695 58.200 0.021 0.000 0.992 69 S CB 0.779 63.991 63.200 0.020 0.000 0.935 69 S HN 0.677 nan 8.310 nan 0.000 0.564 70 E N 0.548 120.759 120.200 0.019 0.000 2.204 70 E HA -0.149 4.201 4.350 0.000 0.000 0.195 70 E C 1.150 177.761 176.600 0.019 0.000 0.990 70 E CA 1.263 57.674 56.400 0.019 0.000 0.821 70 E CB -0.210 29.500 29.700 0.017 0.000 0.750 70 E HN 0.645 nan 8.360 nan 0.000 0.477 71 D N 1.230 121.641 120.400 0.019 0.000 2.218 71 D HA -0.080 4.560 4.640 0.000 0.000 0.204 71 D C 0.185 176.498 176.300 0.023 0.000 0.976 71 D CA 0.938 54.950 54.000 0.020 0.000 0.853 71 D CB -0.057 40.754 40.800 0.019 0.000 0.939 71 D HN 0.219 nan 8.370 nan 0.000 0.481 72 D N 0.998 121.412 120.400 0.025 0.000 2.185 72 D HA 0.190 4.830 4.640 0.000 0.000 0.247 72 D C -0.642 175.672 176.300 0.022 0.000 1.027 72 D CA -0.377 53.639 54.000 0.027 0.000 0.861 72 D CB 2.016 42.836 40.800 0.033 0.000 1.202 72 D HN -0.168 nan 8.370 nan 0.000 0.453 73 D N 0.399 120.812 120.400 0.021 0.000 2.427 73 D HA 0.345 4.985 4.640 0.000 0.000 0.226 73 D C 0.844 177.147 176.300 0.005 0.000 1.076 73 D CA -0.655 53.354 54.000 0.014 0.000 0.849 73 D CB 1.459 42.268 40.800 0.015 0.000 1.052 73 D HN 0.338 nan 8.370 nan 0.000 0.515 74 A N 3.880 126.696 122.820 -0.006 0.000 1.927 74 A HA -0.304 4.016 4.320 0.000 0.000 0.220 74 A C 1.855 179.414 177.584 -0.042 0.000 1.185 74 A CA 1.794 53.813 52.037 -0.031 0.000 0.639 74 A CB -0.496 18.479 19.000 -0.040 0.000 0.820 74 A HN 0.741 nan 8.150 nan 0.000 0.451 75 Q N -0.782 118.998 119.800 -0.033 0.000 2.084 75 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 75 Q C 1.993 177.982 176.000 -0.018 0.000 0.978 75 Q CA 1.636 57.418 55.803 -0.036 0.000 0.844 75 Q CB -0.242 28.479 28.738 -0.029 0.000 0.898 75 Q HN 0.782 nan 8.270 nan 0.000 0.426 76 E N 0.062 120.261 120.200 -0.002 0.000 2.204 76 E HA -0.124 4.226 4.350 0.000 0.000 0.194 76 E C 2.008 178.625 176.600 0.028 0.000 0.989 76 E CA 0.974 57.382 56.400 0.014 0.000 0.824 76 E CB 0.179 29.891 29.700 0.020 0.000 0.756 76 E HN 0.145 nan 8.360 nan 0.000 0.477 77 V N 1.055 120.984 119.914 0.025 0.000 2.407 77 V HA -0.175 3.945 4.120 0.000 0.000 0.245 77 V C 2.286 178.409 176.094 0.047 0.000 1.041 77 V CA 1.686 64.019 62.300 0.055 0.000 1.040 77 V CB -0.522 31.316 31.823 0.026 0.000 0.671 77 V HN 0.277 nan 8.190 nan 0.000 0.455 78 A N 0.982 123.792 122.820 -0.017 0.000 1.898 78 A HA -0.192 4.128 4.320 0.000 0.000 0.216 78 A C 2.560 180.147 177.584 0.004 0.000 1.181 78 A CA 2.175 54.191 52.037 -0.035 0.000 0.620 78 A CB -0.764 18.182 19.000 -0.090 0.000 0.819 78 A HN 0.666 nan 8.150 nan 0.000 0.442 79 S N 1.136 116.838 115.700 0.004 0.000 2.382 79 S HA -0.262 4.208 4.470 0.000 0.000 0.228 79 S C 2.040 176.659 174.600 0.031 0.000 1.027 79 S CA 1.334 59.540 58.200 0.010 0.000 0.991 79 S CB -0.638 62.565 63.200 0.005 0.000 0.823 79 S HN 0.788 nan 8.310 nan 0.000 0.469 80 R N 1.599 122.129 120.500 0.050 0.000 2.148 80 R HA 0.096 4.436 4.340 0.000 0.000 0.227 80 R C 0.988 177.333 176.300 0.077 0.000 1.103 80 R CA 0.908 57.044 56.100 0.061 0.000 0.983 80 R CB -1.016 29.327 30.300 0.071 0.000 0.874 80 R HN 0.636 nan 8.270 nan 0.000 0.451 81 I N 0.000 120.634 120.570 0.107 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.377 61.300 0.129 0.000 0.000 81 I CB 0.000 38.154 38.000 0.257 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000