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 1vq6_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 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.109 63.200 -0.152 0.000 0.593 2 W N 2.311 123.613 121.300 0.003 0.000 2.202 2 W HA 0.563 5.223 4.660 0.000 0.000 0.332 2 W C -0.763 175.757 176.519 0.002 0.000 1.263 2 W CA -0.342 57.006 57.345 0.005 0.000 1.223 2 W CB -0.243 29.221 29.460 0.006 0.000 1.128 2 W HN 0.527 nan 8.180 nan 0.000 0.573 3 D N 1.292 121.838 120.400 0.243 0.000 2.253 3 D HA 0.168 4.808 4.640 0.000 0.000 0.249 3 D C 1.173 177.639 176.300 0.278 0.000 1.049 3 D CA -0.569 53.501 54.000 0.116 0.000 0.929 3 D CB 2.770 43.623 40.800 0.088 0.000 1.176 3 D HN 0.107 nan 8.370 nan 0.000 0.437 4 V N 1.061 121.059 119.914 0.140 0.000 2.323 4 V HA -0.067 4.053 4.120 0.000 0.000 0.244 4 V C 1.181 177.361 176.094 0.142 0.000 1.041 4 V CA 0.982 63.408 62.300 0.209 0.000 1.025 4 V CB -0.127 31.741 31.823 0.076 0.000 0.656 4 V HN 0.448 nan 8.190 nan 0.000 0.451 5 I N 0.250 120.859 120.570 0.066 0.000 2.331 5 I HA 0.203 4.373 4.170 0.000 0.000 0.292 5 I C 1.032 177.209 176.117 0.101 0.000 0.998 5 I CA -0.004 61.323 61.300 0.044 0.000 1.267 5 I CB 1.426 39.407 38.000 -0.032 0.000 1.386 5 I HN 0.065 nan 8.210 nan 0.000 0.476 6 K N 3.836 124.295 120.400 0.098 0.000 2.141 6 K HA 0.126 4.446 4.320 0.000 0.000 0.202 6 K C -0.418 176.329 176.600 0.245 0.000 1.045 6 K CA 0.552 56.921 56.287 0.137 0.000 0.971 6 K CB 0.303 32.854 32.500 0.086 0.000 0.795 6 K HN 0.836 nan 8.250 nan 0.000 0.459 7 H N -3.524 115.673 119.070 0.212 0.000 2.905 7 H HA 0.204 4.760 4.556 0.000 0.000 0.260 7 H C -3.299 172.192 175.328 0.272 0.000 1.403 7 H CA -1.685 54.497 56.048 0.223 0.000 1.290 7 H CB 0.111 29.948 29.762 0.125 0.000 1.840 7 H HN -0.254 nan 8.280 nan 0.000 0.466 8 P HA 0.070 nan 4.420 nan 0.000 0.271 8 P C -0.575 176.796 177.300 0.119 0.000 1.226 8 P CA 0.055 63.202 63.100 0.077 0.000 0.765 8 P CB 0.232 31.954 31.700 0.038 0.000 0.835 9 H N 4.452 123.453 119.070 -0.114 0.000 3.014 9 H HA 0.170 4.726 4.556 0.000 0.000 0.266 9 H C -0.700 174.586 175.328 -0.070 0.000 1.455 9 H CA -0.140 55.881 56.048 -0.044 0.000 1.402 9 H CB -0.012 29.696 29.762 -0.089 0.000 1.626 9 H HN 0.098 nan 8.280 nan 0.000 0.520 10 V N 6.657 126.523 119.914 -0.081 0.000 2.353 10 V HA 0.396 4.516 4.120 0.000 0.000 0.264 10 V C -0.322 175.723 176.094 -0.082 0.000 1.049 10 V CA 0.295 62.558 62.300 -0.061 0.000 0.896 10 V CB 0.693 32.484 31.823 -0.053 0.000 1.025 10 V HN 0.941 nan 8.190 nan 0.000 0.475 11 T N 1.595 116.142 114.554 -0.012 0.000 2.787 11 T HA 0.503 4.853 4.350 0.000 0.000 0.297 11 T C 0.574 175.269 174.700 -0.009 0.000 1.221 11 T CA -0.139 61.959 62.100 -0.005 0.000 1.006 11 T CB 1.623 70.532 68.868 0.068 0.000 1.328 11 T HN 0.444 nan 8.240 nan 0.000 0.509 12 E N 0.955 121.146 120.200 -0.016 0.000 2.049 12 E HA -0.124 4.226 4.350 0.000 0.000 0.198 12 E C 1.918 178.489 176.600 -0.048 0.000 1.007 12 E CA 1.589 57.968 56.400 -0.036 0.000 0.809 12 E CB -0.196 29.490 29.700 -0.025 0.000 0.749 12 E HN 0.732 nan 8.360 nan 0.000 0.450 13 K N 0.457 120.845 120.400 -0.020 0.000 2.147 13 K HA -0.094 4.226 4.320 0.000 0.000 0.205 13 K C 2.082 178.652 176.600 -0.050 0.000 1.049 13 K CA 1.172 57.442 56.287 -0.029 0.000 0.936 13 K CB -0.160 32.334 32.500 -0.009 0.000 0.722 13 K HN 0.186 nan 8.250 nan 0.000 0.446 14 A N 0.750 123.554 122.820 -0.026 0.000 1.969 14 A HA -0.131 4.189 4.320 0.000 0.000 0.218 14 A C 2.006 179.529 177.584 -0.101 0.000 1.169 14 A CA 1.204 53.212 52.037 -0.048 0.000 0.635 14 A CB -0.302 18.712 19.000 0.023 0.000 0.810 14 A HN 0.247 nan 8.150 nan 0.000 0.445 15 M N 0.339 119.871 119.600 -0.114 0.000 2.099 15 M HA -0.080 4.400 4.480 0.000 0.000 0.262 15 M C 1.705 177.843 176.300 -0.269 0.000 1.067 15 M CA 1.060 56.260 55.300 -0.166 0.000 1.124 15 M CB -1.795 30.713 32.600 -0.154 0.000 1.353 15 M HN 0.394 nan 8.290 nan 0.000 0.410 16 N N 1.049 119.567 118.700 -0.303 0.000 2.094 16 N HA -0.181 4.559 4.740 0.000 0.000 0.191 16 N C 1.215 176.548 175.510 -0.295 0.000 1.023 16 N CA 1.556 54.314 53.050 -0.488 0.000 0.857 16 N CB -0.453 37.889 38.487 -0.241 0.000 1.013 16 N HN 0.347 nan 8.380 nan 0.000 0.426 17 D N 0.252 120.570 120.400 -0.137 0.000 2.264 17 D HA -0.061 4.579 4.640 0.000 0.000 0.208 17 D C 1.895 178.155 176.300 -0.067 0.000 0.966 17 D CA 0.417 54.381 54.000 -0.059 0.000 0.864 17 D CB 0.016 40.781 40.800 -0.059 0.000 0.933 17 D HN 0.293 nan 8.370 nan 0.000 0.499 18 M N -0.201 119.326 119.600 -0.123 0.000 2.299 18 M HA -0.074 4.406 4.480 0.000 0.000 0.264 18 M C 0.801 177.052 176.300 -0.081 0.000 1.095 18 M CA 1.159 56.398 55.300 -0.101 0.000 1.165 18 M CB 0.360 32.887 32.600 -0.122 0.000 1.349 18 M HN -0.190 nan 8.290 nan 0.000 0.446 19 D N 0.039 120.334 120.400 -0.175 0.000 2.123 19 D HA -0.085 4.555 4.640 0.000 0.000 0.200 19 D C 1.788 178.195 176.300 0.178 0.000 0.976 19 D CA 1.492 55.429 54.000 -0.104 0.000 0.831 19 D CB -0.240 40.361 40.800 -0.333 0.000 0.974 19 D HN 0.469 nan 8.370 nan 0.000 0.469 20 F N 0.182 120.124 119.950 -0.013 0.000 2.530 20 F HA 0.148 4.675 4.527 0.000 0.000 0.292 20 F C 1.930 177.723 175.800 -0.011 0.000 1.109 20 F CA 0.110 58.104 58.000 -0.011 0.000 1.450 20 F CB 0.438 39.431 39.000 -0.010 0.000 1.114 20 F HN -0.202 nan 8.300 nan 0.000 0.560 21 Q N -0.420 119.477 119.800 0.161 0.000 2.127 21 Q HA 0.085 4.425 4.340 0.000 0.000 0.222 21 Q C -0.368 175.659 176.000 0.046 0.000 0.794 21 Q CA -0.160 55.696 55.803 0.088 0.000 1.010 21 Q CB 0.660 29.441 28.738 0.071 0.000 1.170 21 Q HN 0.162 nan 8.270 nan 0.000 0.479 22 N N 1.756 120.478 118.700 0.036 0.000 2.758 22 N HA -0.161 4.579 4.740 0.000 0.000 0.248 22 N C -1.515 173.995 175.510 0.000 0.000 1.076 22 N CA 0.852 53.911 53.050 0.015 0.000 0.696 22 N CB -0.507 37.994 38.487 0.024 0.000 0.979 22 N HN 0.165 nan 8.380 nan 0.000 0.550 23 K N 0.276 120.666 120.400 -0.017 0.000 2.270 23 K HA 0.554 4.874 4.320 0.000 0.000 0.255 23 K C -0.380 176.172 176.600 -0.079 0.000 0.936 23 K CA -0.684 55.585 56.287 -0.030 0.000 0.809 23 K CB 1.561 34.045 32.500 -0.027 0.000 1.131 23 K HN 0.061 nan 8.250 nan 0.000 0.427 24 L N 2.872 124.042 121.223 -0.089 0.000 2.322 24 L HA 0.357 4.697 4.340 0.000 0.000 0.281 24 L C -0.345 176.318 176.870 -0.344 0.000 1.014 24 L CA -0.717 53.973 54.840 -0.249 0.000 0.815 24 L CB 1.734 43.668 42.059 -0.208 0.000 1.247 24 L HN 0.475 nan 8.230 nan 0.000 0.421 25 Q N 2.707 122.219 119.800 -0.481 0.000 2.271 25 Q HA 0.591 4.931 4.340 0.000 0.000 0.258 25 Q C -1.494 174.144 176.000 -0.605 0.000 0.936 25 Q CA -0.339 55.244 55.803 -0.367 0.000 0.909 25 Q CB 2.016 30.626 28.738 -0.214 0.000 1.253 25 Q HN 0.353 nan 8.270 nan 0.000 0.440 26 F N 0.223 120.153 119.950 -0.032 0.000 2.588 26 F HA 0.639 5.166 4.527 0.000 0.000 0.314 26 F C -0.189 175.572 175.800 -0.064 0.000 1.069 26 F CA -1.142 56.839 58.000 -0.033 0.000 0.931 26 F CB 1.589 40.570 39.000 -0.032 0.000 1.260 26 F HN 0.471 nan 8.300 nan 0.000 0.465 27 A N 2.074 124.918 122.820 0.041 0.000 2.260 27 A HA 0.745 5.065 4.320 0.000 0.000 0.308 27 A C -0.648 176.922 177.584 -0.023 0.000 1.254 27 A CA -0.495 51.487 52.037 -0.093 0.000 0.874 27 A CB 0.266 18.972 19.000 -0.490 0.000 1.153 27 A HN 0.814 nan 8.150 nan 0.000 0.527 28 V N -0.071 119.855 119.914 0.021 0.000 3.158 28 V HA 0.569 4.689 4.120 0.000 0.000 0.315 28 V C -0.158 175.949 176.094 0.021 0.000 1.148 28 V CA -1.136 61.191 62.300 0.044 0.000 1.042 28 V CB 1.640 33.499 31.823 0.060 0.000 1.101 28 V HN 0.747 nan 8.190 nan 0.000 0.448 29 D N 1.909 122.335 120.400 0.043 0.000 2.390 29 D HA 0.033 4.673 4.640 0.000 0.000 0.249 29 D C 0.768 176.974 176.300 -0.156 0.000 1.144 29 D CA 0.387 54.338 54.000 -0.082 0.000 0.880 29 D CB 1.444 42.168 40.800 -0.127 0.000 1.182 29 D HN 0.883 nan 8.370 nan 0.000 0.451 30 D N 3.395 123.684 120.400 -0.186 0.000 2.403 30 D HA -0.168 4.472 4.640 0.000 0.000 0.227 30 D C 0.905 177.083 176.300 -0.203 0.000 0.995 30 D CA 0.461 54.370 54.000 -0.152 0.000 0.928 30 D CB 0.013 40.741 40.800 -0.120 0.000 0.887 30 D HN 0.421 nan 8.370 nan 0.000 0.529 31 R N 0.207 120.471 120.500 -0.392 0.000 2.300 31 R HA 0.300 4.640 4.340 0.000 0.000 0.199 31 R C 0.788 177.021 176.300 -0.112 0.000 0.920 31 R CA 0.097 55.973 56.100 -0.374 0.000 1.046 31 R CB 0.443 30.270 30.300 -0.788 0.000 0.984 31 R HN 0.074 nan 8.270 nan 0.000 0.493 32 A N 1.955 124.754 122.820 -0.034 0.000 2.366 32 A HA 0.309 4.629 4.320 0.000 0.000 0.272 32 A C 0.481 178.123 177.584 0.096 0.000 1.135 32 A CA -0.435 51.713 52.037 0.185 0.000 0.804 32 A CB 0.535 19.680 19.000 0.241 0.000 1.064 32 A HN 0.274 nan 8.150 nan 0.000 0.499 33 S N 2.414 118.178 115.700 0.106 0.000 2.669 33 S HA 0.298 4.768 4.470 0.000 0.000 0.270 33 S C 0.863 175.492 174.600 0.049 0.000 1.225 33 S CA -0.322 57.915 58.200 0.062 0.000 0.991 33 S CB 0.906 64.141 63.200 0.058 0.000 0.987 33 S HN 0.654 nan 8.310 nan 0.000 0.552 34 K N 0.947 121.366 120.400 0.033 0.000 2.063 34 K HA -0.077 4.243 4.320 0.000 0.000 0.208 34 K C 2.274 178.888 176.600 0.023 0.000 1.048 34 K CA 1.530 57.832 56.287 0.026 0.000 0.928 34 K CB -1.021 31.491 32.500 0.019 0.000 0.713 34 K HN 0.815 nan 8.250 nan 0.000 0.442 35 G N 1.575 110.389 108.800 0.023 0.000 2.446 35 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 35 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 35 G C 1.167 176.075 174.900 0.015 0.000 1.168 35 G CA 0.898 46.008 45.100 0.017 0.000 0.771 35 G HN 0.362 nan 8.290 nan 0.000 0.551 36 E N 0.046 120.262 120.200 0.027 0.000 2.106 36 E HA -0.072 4.278 4.350 0.000 0.000 0.192 36 E C 2.691 179.299 176.600 0.015 0.000 0.984 36 E CA 0.922 57.337 56.400 0.024 0.000 0.806 36 E CB -0.138 29.599 29.700 0.062 0.000 0.750 36 E HN 0.334 nan 8.360 nan 0.000 0.458 37 V N 1.554 121.482 119.914 0.023 0.000 2.427 37 V HA -0.254 3.866 4.120 0.000 0.000 0.248 37 V C 2.327 178.403 176.094 -0.029 0.000 1.051 37 V CA 1.717 64.015 62.300 -0.002 0.000 1.048 37 V CB -0.751 31.082 31.823 0.016 0.000 0.666 37 V HN 0.302 nan 8.190 nan 0.000 0.456 38 A N 0.337 123.152 122.820 -0.008 0.000 1.845 38 A HA -0.238 4.082 4.320 0.000 0.000 0.215 38 A C 2.037 179.612 177.584 -0.014 0.000 1.195 38 A CA 2.004 54.036 52.037 -0.008 0.000 0.616 38 A CB -0.776 18.227 19.000 0.004 0.000 0.832 38 A HN 0.510 nan 8.150 nan 0.000 0.443 39 D N 0.220 120.613 120.400 -0.012 0.000 2.137 39 D HA -0.182 4.458 4.640 0.000 0.000 0.189 39 D C 2.286 178.573 176.300 -0.022 0.000 0.998 39 D CA 1.899 55.890 54.000 -0.015 0.000 0.839 39 D CB -0.844 39.945 40.800 -0.019 0.000 0.962 39 D HN 0.414 nan 8.370 nan 0.000 0.446 40 A N 0.928 123.727 122.820 -0.036 0.000 1.881 40 A HA -0.255 4.065 4.320 0.000 0.000 0.219 40 A C 2.657 180.219 177.584 -0.036 0.000 1.215 40 A CA 2.546 54.554 52.037 -0.049 0.000 0.648 40 A CB -1.110 17.852 19.000 -0.063 0.000 0.832 40 A HN 0.175 nan 8.150 nan 0.000 0.455 41 V N 0.122 119.993 119.914 -0.072 0.000 2.282 41 V HA -0.336 3.784 4.120 0.000 0.000 0.249 41 V C 2.449 178.621 176.094 0.129 0.000 1.057 41 V CA 2.517 64.793 62.300 -0.041 0.000 1.032 41 V CB -1.043 30.677 31.823 -0.172 0.000 0.645 41 V HN 0.682 nan 8.190 nan 0.000 0.447 42 E N -0.006 120.228 120.200 0.057 0.000 2.031 42 E HA -0.255 4.095 4.350 0.000 0.000 0.193 42 E C 2.206 178.843 176.600 0.061 0.000 0.994 42 E CA 1.505 57.946 56.400 0.068 0.000 0.800 42 E CB -0.242 29.477 29.700 0.032 0.000 0.752 42 E HN 0.690 nan 8.360 nan 0.000 0.447 43 E N 0.412 120.624 120.200 0.021 0.000 2.204 43 E HA -0.172 4.178 4.350 0.000 0.000 0.195 43 E C 2.082 178.657 176.600 -0.041 0.000 0.990 43 E CA 0.690 57.084 56.400 -0.011 0.000 0.821 43 E CB 0.128 29.811 29.700 -0.029 0.000 0.750 43 E HN 0.130 nan 8.360 nan 0.000 0.477 44 Q N -1.147 118.625 119.800 -0.047 0.000 2.339 44 Q HA 0.011 4.351 4.340 0.000 0.000 0.205 44 Q C 0.670 176.419 176.000 -0.419 0.000 0.925 44 Q CA 0.893 56.549 55.803 -0.244 0.000 0.898 44 Q CB 0.538 29.073 28.738 -0.338 0.000 1.013 44 Q HN 0.446 nan 8.270 nan 0.000 0.504 45 Y N -0.327 119.968 120.300 -0.009 0.000 2.527 45 Y HA 0.179 4.729 4.550 0.000 0.000 0.247 45 Y C -0.109 175.801 175.900 0.018 0.000 1.138 45 Y CA -0.755 57.356 58.100 0.020 0.000 1.228 45 Y CB 0.836 39.326 38.460 0.050 0.000 1.252 45 Y HN -0.021 nan 8.280 nan 0.000 0.531 46 D N 1.797 122.271 120.400 0.123 0.000 2.956 46 D HA -0.126 4.514 4.640 0.000 0.000 0.240 46 D C -0.776 175.578 176.300 0.090 0.000 1.141 46 D CA 1.050 55.097 54.000 0.077 0.000 0.820 46 D CB -0.751 40.079 40.800 0.050 0.000 0.988 46 D HN 0.247 nan 8.370 nan 0.000 0.417 47 V N -1.279 118.688 119.914 0.089 0.000 3.181 47 V HA 0.811 4.931 4.120 0.000 0.000 0.307 47 V C 0.073 176.197 176.094 0.049 0.000 1.310 47 V CA -0.648 61.694 62.300 0.070 0.000 1.067 47 V CB 2.225 34.097 31.823 0.080 0.000 1.081 47 V HN 0.130 nan 8.190 nan 0.000 0.453 48 T N 1.238 115.815 114.554 0.038 0.000 2.809 48 T HA 0.604 4.954 4.350 0.000 0.000 0.296 48 T C -0.477 174.239 174.700 0.027 0.000 1.015 48 T CA -0.234 61.883 62.100 0.029 0.000 0.954 48 T CB 1.134 70.016 68.868 0.023 0.000 0.950 48 T HN 0.700 nan 8.240 nan 0.000 0.450 49 V N 4.428 124.357 119.914 0.024 0.000 2.461 49 V HA 0.195 4.315 4.120 0.000 0.000 0.275 49 V C 1.098 177.203 176.094 0.019 0.000 1.047 49 V CA -0.236 62.077 62.300 0.023 0.000 0.955 49 V CB 1.263 33.098 31.823 0.020 0.000 0.988 49 V HN 0.818 nan 8.190 nan 0.000 0.471 50 E N 2.691 122.903 120.200 0.019 0.000 2.099 50 E HA 0.073 4.423 4.350 0.000 0.000 0.191 50 E C 0.607 177.216 176.600 0.015 0.000 0.962 50 E CA 0.550 56.960 56.400 0.016 0.000 0.826 50 E CB 0.487 30.197 29.700 0.016 0.000 0.788 50 E HN 0.775 nan 8.360 nan 0.000 0.461 51 Q N -0.132 119.679 119.800 0.017 0.000 2.418 51 Q HA 0.454 4.794 4.340 0.000 0.000 0.282 51 Q C -1.869 174.143 176.000 0.021 0.000 1.044 51 Q CA -0.491 55.322 55.803 0.016 0.000 0.813 51 Q CB 2.455 31.201 28.738 0.013 0.000 1.428 51 Q HN -0.127 nan 8.270 nan 0.000 0.402 52 V N 3.001 122.927 119.914 0.019 0.000 2.525 52 V HA 0.479 4.599 4.120 0.000 0.000 0.299 52 V C -0.867 175.237 176.094 0.017 0.000 1.034 52 V CA -0.724 61.590 62.300 0.024 0.000 0.863 52 V CB 1.853 33.691 31.823 0.026 0.000 0.999 52 V HN 0.793 nan 8.190 nan 0.000 0.423 53 N N 2.279 120.987 118.700 0.013 0.000 2.362 53 N HA 0.694 5.434 4.740 0.000 0.000 0.298 53 N C -0.494 175.016 175.510 0.000 0.000 1.048 53 N CA -0.472 52.580 53.050 0.003 0.000 0.858 53 N CB 2.616 41.100 38.487 -0.004 0.000 1.218 53 N HN 0.797 nan 8.380 nan 0.000 0.488 54 T N -0.975 113.577 114.554 -0.002 0.000 2.932 54 T HA 0.429 4.779 4.350 0.000 0.000 0.289 54 T C -0.660 174.030 174.700 -0.017 0.000 1.039 54 T CA -0.771 61.325 62.100 -0.006 0.000 1.024 54 T CB 2.438 71.307 68.868 0.001 0.000 1.090 54 T HN 0.493 nan 8.240 nan 0.000 0.496 55 Q N 1.162 120.948 119.800 -0.023 0.000 2.281 55 Q HA 0.258 4.598 4.340 0.000 0.000 0.263 55 Q C -1.647 174.338 176.000 -0.025 0.000 0.989 55 Q CA -0.693 55.094 55.803 -0.027 0.000 0.852 55 Q CB 1.644 30.357 28.738 -0.041 0.000 1.337 55 Q HN 0.716 nan 8.270 nan 0.000 0.418 56 N N 2.774 121.462 118.700 -0.021 0.000 2.439 56 N HA 0.172 4.912 4.740 0.000 0.000 0.243 56 N C -0.863 174.638 175.510 -0.015 0.000 1.088 56 N CA 0.213 53.252 53.050 -0.020 0.000 0.940 56 N CB 1.347 39.821 38.487 -0.022 0.000 1.180 56 N HN 0.528 nan 8.380 nan 0.000 0.505 57 T N 2.356 116.904 114.554 -0.010 0.000 2.898 57 T HA 0.089 4.439 4.350 0.000 0.000 0.301 57 T C 1.830 176.533 174.700 0.005 0.000 1.049 57 T CA -0.214 61.886 62.100 0.000 0.000 1.095 57 T CB 0.670 69.546 68.868 0.014 0.000 0.976 57 T HN 0.243 nan 8.240 nan 0.000 0.539 58 M N 1.826 121.431 119.600 0.009 0.000 2.740 58 M HA 0.037 4.517 4.480 0.000 0.000 0.230 58 M C 0.343 176.652 176.300 0.015 0.000 1.100 58 M CA 0.615 55.921 55.300 0.009 0.000 1.047 58 M CB -0.945 31.660 32.600 0.009 0.000 1.652 58 M HN 0.442 nan 8.290 nan 0.000 0.528 59 D N -0.689 119.725 120.400 0.023 0.000 2.398 59 D HA 0.300 4.940 4.640 0.000 0.000 0.210 59 D C 1.507 177.821 176.300 0.023 0.000 1.094 59 D CA 0.641 54.659 54.000 0.030 0.000 0.839 59 D CB 0.541 41.372 40.800 0.052 0.000 0.963 59 D HN 0.455 nan 8.370 nan 0.000 0.506 60 G N 0.818 109.624 108.800 0.011 0.000 2.199 60 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 60 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 60 G C 0.263 175.160 174.900 -0.005 0.000 0.982 60 G CA 0.193 45.293 45.100 -0.000 0.000 0.632 60 G HN 0.413 nan 8.290 nan 0.000 0.529 61 E N -0.248 119.957 120.200 0.008 0.000 2.264 61 E HA 0.619 4.969 4.350 0.000 0.000 0.260 61 E C -0.239 176.359 176.600 -0.003 0.000 0.961 61 E CA -1.008 55.394 56.400 0.003 0.000 0.834 61 E CB 1.644 31.362 29.700 0.030 0.000 1.230 61 E HN 0.187 nan 8.360 nan 0.000 0.412 62 K N 1.348 121.740 120.400 -0.013 0.000 2.130 62 K HA 0.238 4.558 4.320 0.000 0.000 0.268 62 K C -0.916 175.680 176.600 -0.006 0.000 0.983 62 K CA -0.518 55.760 56.287 -0.015 0.000 0.893 62 K CB 1.130 33.617 32.500 -0.022 0.000 1.066 62 K HN 0.333 nan 8.250 nan 0.000 0.450 63 K N 2.235 122.622 120.400 -0.022 0.000 2.292 63 K HA 0.532 4.852 4.320 0.000 0.000 0.257 63 K C -1.729 174.853 176.600 -0.031 0.000 0.940 63 K CA -0.678 55.580 56.287 -0.049 0.000 0.811 63 K CB 1.813 34.227 32.500 -0.143 0.000 1.120 63 K HN 0.632 nan 8.250 nan 0.000 0.428 64 A N 3.321 126.147 122.820 0.010 0.000 2.343 64 A HA 0.519 4.839 4.320 0.000 0.000 0.316 64 A C -1.208 176.399 177.584 0.038 0.000 1.104 64 A CA -0.742 51.321 52.037 0.043 0.000 0.768 64 A CB 1.561 20.622 19.000 0.101 0.000 1.213 64 A HN 0.458 nan 8.150 nan 0.000 0.456 65 V N 3.611 123.532 119.914 0.012 0.000 2.311 65 V HA 0.303 4.423 4.120 0.000 0.000 0.275 65 V C -0.354 175.761 176.094 0.034 0.000 1.022 65 V CA -0.357 61.939 62.300 -0.006 0.000 0.830 65 V CB 1.049 32.853 31.823 -0.031 0.000 1.012 65 V HN 0.607 nan 8.190 nan 0.000 0.452 66 V N 5.899 125.856 119.914 0.072 0.000 2.333 66 V HA 0.446 4.566 4.120 0.000 0.000 0.274 66 V C 0.371 176.495 176.094 0.049 0.000 1.028 66 V CA -0.672 61.681 62.300 0.087 0.000 0.851 66 V CB 1.289 33.219 31.823 0.179 0.000 1.000 66 V HN 0.802 nan 8.190 nan 0.000 0.456 67 R N 4.732 125.251 120.500 0.032 0.000 2.254 67 R HA 0.595 4.935 4.340 0.000 0.000 0.318 67 R C -0.740 175.575 176.300 0.024 0.000 1.031 67 R CA -0.504 55.609 56.100 0.021 0.000 0.905 67 R CB 0.724 31.035 30.300 0.017 0.000 1.050 67 R HN 0.678 nan 8.270 nan 0.000 0.456 68 L N 2.345 123.580 121.223 0.021 0.000 2.439 68 L HA 0.335 4.675 4.340 0.000 0.000 0.259 68 L C 0.726 177.609 176.870 0.021 0.000 1.129 68 L CA -0.699 54.155 54.840 0.023 0.000 0.803 68 L CB 1.503 43.574 42.059 0.021 0.000 1.161 68 L HN 0.739 nan 8.230 nan 0.000 0.462 69 S N -0.837 114.876 115.700 0.021 0.000 2.614 69 S HA 0.124 4.594 4.470 0.000 0.000 0.265 69 S C 0.678 175.289 174.600 0.020 0.000 1.303 69 S CA -0.661 57.551 58.200 0.019 0.000 1.000 69 S CB 0.990 64.201 63.200 0.019 0.000 0.935 69 S HN 0.659 nan 8.310 nan 0.000 0.551 70 E N 0.471 120.682 120.200 0.018 0.000 2.331 70 E HA -0.164 4.186 4.350 0.000 0.000 0.199 70 E C 0.946 177.558 176.600 0.019 0.000 1.008 70 E CA 1.199 57.609 56.400 0.018 0.000 0.843 70 E CB -0.159 29.550 29.700 0.015 0.000 0.761 70 E HN 0.620 nan 8.360 nan 0.000 0.507 71 D N 0.986 121.397 120.400 0.019 0.000 2.149 71 D HA -0.061 4.579 4.640 0.000 0.000 0.201 71 D C 0.312 176.626 176.300 0.023 0.000 0.972 71 D CA 0.887 54.898 54.000 0.020 0.000 0.835 71 D CB 0.035 40.847 40.800 0.020 0.000 0.966 71 D HN 0.161 nan 8.370 nan 0.000 0.476 72 D N 0.804 121.219 120.400 0.026 0.000 2.253 72 D HA 0.215 4.855 4.640 0.000 0.000 0.249 72 D C -0.616 175.699 176.300 0.026 0.000 1.049 72 D CA -0.196 53.822 54.000 0.030 0.000 0.929 72 D CB 1.767 42.587 40.800 0.034 0.000 1.176 72 D HN -0.088 nan 8.370 nan 0.000 0.437 73 D N -0.310 120.106 120.400 0.027 0.000 2.454 73 D HA 0.410 5.050 4.640 0.000 0.000 0.247 73 D C 0.782 177.091 176.300 0.015 0.000 1.129 73 D CA -0.660 53.353 54.000 0.022 0.000 0.877 73 D CB 1.221 42.035 40.800 0.023 0.000 1.082 73 D HN 0.280 nan 8.370 nan 0.000 0.537 74 A N 3.544 126.367 122.820 0.004 0.000 1.881 74 A HA -0.353 3.967 4.320 0.000 0.000 0.219 74 A C 1.901 179.473 177.584 -0.020 0.000 1.215 74 A CA 1.943 53.970 52.037 -0.017 0.000 0.648 74 A CB -0.746 18.235 19.000 -0.031 0.000 0.832 74 A HN 0.766 nan 8.150 nan 0.000 0.455 75 Q N -0.851 118.940 119.800 -0.015 0.000 2.133 75 Q HA -0.263 4.077 4.340 0.000 0.000 0.208 75 Q C 2.052 178.053 176.000 0.000 0.000 0.991 75 Q CA 1.995 57.789 55.803 -0.015 0.000 0.867 75 Q CB -0.276 28.459 28.738 -0.005 0.000 0.911 75 Q HN 0.809 nan 8.270 nan 0.000 0.417 76 E N -0.286 119.922 120.200 0.013 0.000 2.152 76 E HA -0.108 4.242 4.350 0.000 0.000 0.192 76 E C 2.118 178.743 176.600 0.043 0.000 0.983 76 E CA 1.030 57.446 56.400 0.027 0.000 0.818 76 E CB 0.161 29.879 29.700 0.030 0.000 0.758 76 E HN 0.167 nan 8.360 nan 0.000 0.467 77 V N 1.639 121.580 119.914 0.044 0.000 2.270 77 V HA -0.238 3.882 4.120 0.000 0.000 0.245 77 V C 2.430 178.578 176.094 0.089 0.000 1.043 77 V CA 1.869 64.218 62.300 0.082 0.000 1.014 77 V CB -0.777 31.078 31.823 0.052 0.000 0.645 77 V HN 0.274 nan 8.190 nan 0.000 0.447 78 A N 0.922 123.757 122.820 0.025 0.000 1.978 78 A HA -0.226 4.094 4.320 0.000 0.000 0.220 78 A C 2.537 180.147 177.584 0.042 0.000 1.170 78 A CA 2.275 54.323 52.037 0.018 0.000 0.636 78 A CB -0.786 18.187 19.000 -0.045 0.000 0.810 78 A HN 0.710 nan 8.150 nan 0.000 0.448 79 S N 0.872 116.592 115.700 0.035 0.000 2.419 79 S HA -0.204 4.266 4.470 0.000 0.000 0.233 79 S C 1.787 176.416 174.600 0.048 0.000 1.016 79 S CA 1.099 59.318 58.200 0.032 0.000 0.974 79 S CB -0.523 62.691 63.200 0.024 0.000 0.786 79 S HN 0.776 nan 8.310 nan 0.000 0.492 80 R N 1.644 122.187 120.500 0.071 0.000 2.319 80 R HA 0.354 4.694 4.340 0.000 0.000 0.204 80 R C 0.852 177.200 176.300 0.080 0.000 0.954 80 R CA 0.249 56.391 56.100 0.071 0.000 1.066 80 R CB -0.894 29.453 30.300 0.078 0.000 0.991 80 R HN 0.718 nan 8.270 nan 0.000 0.486 81 I N 0.000 120.626 120.570 0.093 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.358 61.300 0.097 0.000 0.000 81 I CB 0.000 38.100 38.000 0.166 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000