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 2jbg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELKNSISDY TEAEFVQLLK EIEKENVAAT DDVLDVLLEH FVKITEHPDG DATA SEQUENCE TDLIYYPSDN RDDSPEGIVK EIKEWRAANG KPGFKQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 E N 2.016 122.214 120.200 -0.003 0.000 2.289 2 E HA 0.594 4.945 4.350 0.000 0.000 0.278 2 E C -0.866 175.725 176.600 -0.014 0.000 1.032 2 E CA -0.194 56.192 56.400 -0.023 0.000 0.854 2 E CB 0.870 30.551 29.700 -0.032 0.000 1.046 2 E HN 0.529 nan 8.360 nan 0.000 0.409 3 L N 4.164 125.348 121.223 -0.066 0.000 2.255 3 L HA 0.216 4.556 4.340 0.000 0.000 0.289 3 L C 0.570 177.457 176.870 0.028 0.000 1.046 3 L CA -0.716 54.054 54.840 -0.117 0.000 0.816 3 L CB 0.507 42.208 42.059 -0.596 0.000 1.197 3 L HN 0.057 nan 8.230 nan 0.000 0.427 4 K N 2.514 123.020 120.400 0.175 0.000 2.154 4 K HA 0.150 4.470 4.320 0.000 0.000 0.264 4 K C 0.606 177.440 176.600 0.391 0.000 1.008 4 K CA -0.309 56.036 56.287 0.097 0.000 0.937 4 K CB 0.868 33.185 32.500 -0.304 0.000 1.002 4 K HN 0.604 nan 8.250 nan 0.000 0.469 5 N N -0.592 118.246 118.700 0.231 0.000 2.383 5 N HA -0.016 4.724 4.740 0.000 0.000 0.192 5 N C -0.618 174.986 175.510 0.157 0.000 1.141 5 N CA -0.204 52.980 53.050 0.223 0.000 0.851 5 N CB 0.346 38.916 38.487 0.139 0.000 0.976 5 N HN 0.175 nan 8.380 nan 0.000 0.465 6 S N -0.109 115.706 115.700 0.192 0.000 2.537 6 S HA 0.298 4.768 4.470 0.000 0.000 0.270 6 S C 0.832 175.583 174.600 0.251 0.000 1.142 6 S CA -0.753 57.534 58.200 0.144 0.000 0.870 6 S CB 1.893 65.139 63.200 0.077 0.000 1.112 6 S HN -0.063 nan 8.310 nan 0.000 0.466 7 I N 2.391 123.032 120.570 0.118 0.000 2.264 7 I HA -0.141 4.029 4.170 0.000 0.000 0.248 7 I C 2.576 178.760 176.117 0.111 0.000 1.111 7 I CA 1.777 63.111 61.300 0.056 0.000 1.382 7 I CB -1.294 36.510 38.000 -0.326 0.000 1.060 7 I HN 0.835 nan 8.210 nan 0.000 0.418 8 S N -0.285 115.444 115.700 0.048 0.000 2.507 8 S HA -0.126 4.344 4.470 0.000 0.000 0.235 8 S C 1.292 175.959 174.600 0.112 0.000 0.988 8 S CA 0.852 59.087 58.200 0.057 0.000 0.944 8 S CB -0.313 62.896 63.200 0.015 0.000 0.762 8 S HN 0.410 nan 8.310 nan 0.000 0.526 9 D N -0.134 120.349 120.400 0.137 0.000 2.333 9 D HA 0.129 4.769 4.640 0.000 0.000 0.208 9 D C -0.476 175.837 176.300 0.022 0.000 0.984 9 D CA 0.442 54.461 54.000 0.032 0.000 0.873 9 D CB 0.036 40.794 40.800 -0.069 0.000 0.935 9 D HN 0.487 nan 8.370 nan 0.000 0.521 10 Y N 0.984 121.424 120.300 0.233 0.000 2.342 10 Y HA 0.205 4.755 4.550 0.000 0.000 0.334 10 Y C 1.258 177.365 175.900 0.346 0.000 1.067 10 Y CA -0.826 57.468 58.100 0.323 0.000 1.128 10 Y CB 1.190 39.968 38.460 0.531 0.000 1.200 10 Y HN -0.264 nan 8.280 nan 0.000 0.464 11 T N -1.755 113.018 114.554 0.365 0.000 2.847 11 T HA 0.204 4.554 4.350 0.000 0.000 0.279 11 T C 0.916 175.662 174.700 0.078 0.000 0.984 11 T CA -0.730 61.499 62.100 0.216 0.000 0.988 11 T CB 1.094 70.032 68.868 0.118 0.000 1.040 11 T HN 0.743 nan 8.240 nan 0.000 0.528 12 E N 0.485 120.587 120.200 -0.163 0.000 2.085 12 E HA -0.155 4.195 4.350 0.000 0.000 0.194 12 E C 2.437 178.944 176.600 -0.155 0.000 0.994 12 E CA 1.197 57.322 56.400 -0.459 0.000 0.801 12 E CB -0.410 29.063 29.700 -0.379 0.000 0.743 12 E HN 0.792 nan 8.360 nan 0.000 0.453 13 A N 1.490 124.286 122.820 -0.040 0.000 1.902 13 A HA -0.238 4.082 4.320 0.000 0.000 0.217 13 A C 1.907 179.531 177.584 0.068 0.000 1.181 13 A CA 1.459 53.502 52.037 0.010 0.000 0.623 13 A CB -0.376 18.635 19.000 0.019 0.000 0.818 13 A HN 0.183 nan 8.150 nan 0.000 0.443 14 E N -1.617 118.667 120.200 0.139 0.000 2.106 14 E HA -0.141 4.209 4.350 0.000 0.000 0.192 14 E C 1.719 178.499 176.600 0.299 0.000 0.984 14 E CA 1.041 57.584 56.400 0.237 0.000 0.806 14 E CB -0.234 29.660 29.700 0.324 0.000 0.750 14 E HN 0.685 nan 8.360 nan 0.000 0.458 15 F N 1.046 121.062 119.950 0.109 0.000 2.186 15 F HA -0.175 4.352 4.527 0.000 0.000 0.299 15 F C 2.105 177.886 175.800 -0.032 0.000 1.090 15 F CA 0.831 58.810 58.000 -0.034 0.000 1.307 15 F CB 0.028 38.951 39.000 -0.129 0.000 1.019 15 F HN -0.201 nan 8.300 nan 0.000 0.489 16 V N 0.094 120.054 119.914 0.077 0.000 2.407 16 V HA -0.327 3.793 4.120 0.000 0.000 0.248 16 V C 2.212 178.281 176.094 -0.042 0.000 1.055 16 V CA 2.128 64.434 62.300 0.010 0.000 1.049 16 V CB -0.700 31.129 31.823 0.010 0.000 0.662 16 V HN 0.379 nan 8.190 nan 0.000 0.455 17 Q N -0.748 119.045 119.800 -0.011 0.000 2.124 17 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 17 Q C 2.266 178.236 176.000 -0.051 0.000 0.977 17 Q CA 1.784 57.580 55.803 -0.012 0.000 0.850 17 Q CB -0.314 28.443 28.738 0.032 0.000 0.901 17 Q HN 0.571 nan 8.270 nan 0.000 0.429 18 L N 0.430 121.592 121.223 -0.102 0.000 2.056 18 L HA -0.140 4.200 4.340 0.000 0.000 0.207 18 L C 1.871 178.614 176.870 -0.211 0.000 1.078 18 L CA 1.568 56.311 54.840 -0.163 0.000 0.749 18 L CB -0.377 41.488 42.059 -0.323 0.000 0.901 18 L HN 0.184 nan 8.230 nan 0.000 0.433 19 L N -0.670 120.392 121.223 -0.269 0.000 2.131 19 L HA -0.199 4.141 4.340 0.000 0.000 0.210 19 L C 2.498 179.273 176.870 -0.157 0.000 1.092 19 L CA 1.113 55.817 54.840 -0.226 0.000 0.759 19 L CB -0.515 41.446 42.059 -0.163 0.000 0.903 19 L HN 0.232 nan 8.230 nan 0.000 0.435 20 K N 0.025 120.359 120.400 -0.111 0.000 2.155 20 K HA -0.168 4.152 4.320 0.000 0.000 0.203 20 K C 1.937 178.496 176.600 -0.069 0.000 1.052 20 K CA 0.849 57.089 56.287 -0.079 0.000 0.948 20 K CB -0.025 32.443 32.500 -0.053 0.000 0.728 20 K HN 0.056 nan 8.250 nan 0.000 0.448 21 E N 0.495 120.655 120.200 -0.067 0.000 2.107 21 E HA -0.047 4.303 4.350 0.000 0.000 0.191 21 E C 1.661 178.228 176.600 -0.055 0.000 0.982 21 E CA 1.159 57.530 56.400 -0.048 0.000 0.809 21 E CB -0.164 29.515 29.700 -0.035 0.000 0.756 21 E HN 0.296 nan 8.360 nan 0.000 0.459 22 I N 0.653 121.172 120.570 -0.085 0.000 2.226 22 I HA -0.239 3.931 4.170 0.000 0.000 0.245 22 I C 2.218 178.286 176.117 -0.082 0.000 1.100 22 I CA 1.378 62.623 61.300 -0.091 0.000 1.374 22 I CB -0.280 37.619 38.000 -0.169 0.000 1.057 22 I HN 0.190 nan 8.210 nan 0.000 0.413 23 E N 0.749 120.889 120.200 -0.101 0.000 2.077 23 E HA -0.284 4.066 4.350 0.000 0.000 0.193 23 E C 2.125 178.698 176.600 -0.045 0.000 0.989 23 E CA 1.159 57.509 56.400 -0.083 0.000 0.800 23 E CB -0.083 29.561 29.700 -0.093 0.000 0.746 23 E HN 0.381 nan 8.360 nan 0.000 0.452 24 K N 1.045 121.421 120.400 -0.040 0.000 2.032 24 K HA -0.194 4.126 4.320 0.000 0.000 0.209 24 K C 1.933 178.523 176.600 -0.017 0.000 1.048 24 K CA 1.347 57.618 56.287 -0.026 0.000 0.927 24 K CB 0.154 32.639 32.500 -0.024 0.000 0.712 24 K HN -0.091 nan 8.250 nan 0.000 0.441 25 E N 0.581 120.772 120.200 -0.015 0.000 2.274 25 E HA -0.138 4.212 4.350 0.000 0.000 0.194 25 E C 1.567 178.171 176.600 0.006 0.000 0.996 25 E CA 0.539 56.936 56.400 -0.004 0.000 0.840 25 E CB -0.322 29.377 29.700 -0.001 0.000 0.772 25 E HN 0.465 nan 8.360 nan 0.000 0.491 26 N N 0.792 119.498 118.700 0.011 0.000 2.289 26 N HA -0.128 4.612 4.740 0.000 0.000 0.184 26 N C 1.489 177.011 175.510 0.019 0.000 1.016 26 N CA 1.409 54.482 53.050 0.037 0.000 0.872 26 N CB 0.369 38.883 38.487 0.044 0.000 0.973 26 N HN 0.047 nan 8.380 nan 0.000 0.433 27 V N -2.419 117.497 119.914 0.003 0.000 3.444 27 V HA 0.509 4.629 4.120 0.000 0.000 0.308 27 V C 0.578 176.670 176.094 -0.004 0.000 1.371 27 V CA -0.458 61.841 62.300 -0.002 0.000 1.141 27 V CB -0.223 31.595 31.823 -0.008 0.000 1.037 27 V HN 0.132 nan 8.190 nan 0.000 0.433 28 A N 0.424 123.242 122.820 -0.003 0.000 2.332 28 A HA 0.794 5.114 4.320 0.000 0.000 0.258 28 A C 1.779 179.360 177.584 -0.005 0.000 1.087 28 A CA 0.315 52.349 52.037 -0.004 0.000 0.802 28 A CB 0.810 19.808 19.000 -0.003 0.000 1.042 28 A HN 0.942 nan 8.150 nan 0.000 0.489 29 A N 0.799 123.615 122.820 -0.005 0.000 1.948 29 A HA 0.090 4.410 4.320 0.000 0.000 0.220 29 A C 1.448 179.028 177.584 -0.007 0.000 1.177 29 A CA 2.376 54.410 52.037 -0.006 0.000 0.636 29 A CB -1.059 17.938 19.000 -0.005 0.000 0.815 29 A HN 1.556 nan 8.150 nan 0.000 0.449 30 T N -5.341 109.210 114.554 -0.006 0.000 2.910 30 T HA 0.578 4.929 4.350 0.000 0.000 0.287 30 T C -0.443 174.253 174.700 -0.005 0.000 1.050 30 T CA -0.299 61.797 62.100 -0.006 0.000 1.011 30 T CB 1.572 70.438 68.868 -0.004 0.000 1.195 30 T HN -0.016 nan 8.240 nan 0.000 0.540 31 D N -0.242 120.154 120.400 -0.006 0.000 2.402 31 D HA 0.152 4.792 4.640 0.000 0.000 0.216 31 D C 0.984 177.285 176.300 0.002 0.000 1.128 31 D CA -0.105 53.892 54.000 -0.004 0.000 0.833 31 D CB 0.167 40.959 40.800 -0.015 0.000 0.971 31 D HN 0.500 nan 8.370 nan 0.000 0.503 32 D N 0.348 120.749 120.400 0.002 0.000 2.106 32 D HA -0.132 4.508 4.640 0.000 0.000 0.191 32 D C 2.029 178.335 176.300 0.010 0.000 0.997 32 D CA 1.121 55.124 54.000 0.006 0.000 0.834 32 D CB 0.366 41.168 40.800 0.004 0.000 0.956 32 D HN 0.118 nan 8.370 nan 0.000 0.448 33 V N 1.160 121.079 119.914 0.009 0.000 2.346 33 V HA -0.161 3.959 4.120 0.000 0.000 0.244 33 V C 2.468 178.573 176.094 0.017 0.000 1.037 33 V CA 0.696 63.002 62.300 0.011 0.000 1.029 33 V CB -0.439 31.387 31.823 0.005 0.000 0.663 33 V HN 0.082 nan 8.190 nan 0.000 0.454 34 L N 0.920 122.153 121.223 0.016 0.000 2.021 34 L HA -0.264 4.076 4.340 0.000 0.000 0.215 34 L C 2.033 178.927 176.870 0.040 0.000 1.074 34 L CA 2.358 57.214 54.840 0.026 0.000 0.760 34 L CB -0.970 41.105 42.059 0.027 0.000 0.889 34 L HN 0.310 nan 8.230 nan 0.000 0.433 35 D N -0.909 119.511 120.400 0.034 0.000 2.178 35 D HA -0.152 4.488 4.640 0.000 0.000 0.201 35 D C 2.322 178.659 176.300 0.061 0.000 0.980 35 D CA 1.494 55.519 54.000 0.042 0.000 0.842 35 D CB -0.241 40.574 40.800 0.026 0.000 0.948 35 D HN 0.332 nan 8.370 nan 0.000 0.472 36 V N 0.745 120.692 119.914 0.055 0.000 2.379 36 V HA -0.167 3.953 4.120 0.000 0.000 0.245 36 V C 2.505 178.662 176.094 0.105 0.000 1.044 36 V CA 0.983 63.325 62.300 0.069 0.000 1.036 36 V CB -0.334 31.515 31.823 0.044 0.000 0.664 36 V HN 0.211 nan 8.190 nan 0.000 0.453 37 L N -0.816 120.459 121.223 0.088 0.000 2.141 37 L HA -0.141 4.199 4.340 0.000 0.000 0.209 37 L C 2.332 179.305 176.870 0.173 0.000 1.094 37 L CA 1.261 56.171 54.840 0.116 0.000 0.763 37 L CB -0.523 41.568 42.059 0.054 0.000 0.908 37 L HN 0.304 nan 8.230 nan 0.000 0.437 38 L N -0.502 120.803 121.223 0.137 0.000 2.072 38 L HA -0.150 4.190 4.340 0.000 0.000 0.205 38 L C 2.525 179.531 176.870 0.227 0.000 1.079 38 L CA 1.135 56.074 54.840 0.165 0.000 0.752 38 L CB -0.430 41.705 42.059 0.127 0.000 0.906 38 L HN 0.267 nan 8.230 nan 0.000 0.436 39 E N -0.825 119.480 120.200 0.175 0.000 2.085 39 E HA -0.281 4.070 4.350 0.000 0.000 0.194 39 E C 2.097 178.804 176.600 0.179 0.000 0.994 39 E CA 1.220 57.714 56.400 0.156 0.000 0.801 39 E CB -0.236 29.538 29.700 0.122 0.000 0.743 39 E HN 0.502 nan 8.360 nan 0.000 0.453 40 H N -0.002 119.144 119.070 0.126 0.000 2.321 40 H HA -0.164 4.392 4.556 0.000 0.000 0.300 40 H C 2.105 177.522 175.328 0.149 0.000 1.087 40 H CA 1.626 57.748 56.048 0.124 0.000 1.319 40 H CB -0.162 29.670 29.762 0.117 0.000 1.379 40 H HN 0.192 nan 8.280 nan 0.000 0.501 41 F N 1.297 121.252 119.950 0.009 0.000 2.095 41 F HA -0.221 4.306 4.527 0.000 0.000 0.298 41 F C 2.352 178.145 175.800 -0.011 0.000 1.104 41 F CA 1.561 59.546 58.000 -0.025 0.000 1.232 41 F CB -0.668 38.333 39.000 0.002 0.000 0.987 41 F HN -0.049 nan 8.300 nan 0.000 0.475 42 V N 0.860 120.859 119.914 0.141 0.000 2.343 42 V HA -0.312 3.808 4.120 0.000 0.000 0.247 42 V C 2.487 178.524 176.094 -0.095 0.000 1.051 42 V CA 2.322 64.634 62.300 0.020 0.000 1.036 42 V CB -0.809 31.092 31.823 0.131 0.000 0.654 42 V HN 0.371 nan 8.190 nan 0.000 0.451 43 K N 0.643 120.998 120.400 -0.075 0.000 2.026 43 K HA -0.171 4.149 4.320 0.000 0.000 0.208 43 K C 2.141 178.662 176.600 -0.131 0.000 1.048 43 K CA 2.180 58.418 56.287 -0.081 0.000 0.929 43 K CB -0.267 32.205 32.500 -0.046 0.000 0.713 43 K HN 0.636 nan 8.250 nan 0.000 0.439 44 I N -0.858 119.577 120.570 -0.226 0.000 2.353 44 I HA -0.137 4.033 4.170 0.000 0.000 0.248 44 I C 2.221 178.230 176.117 -0.181 0.000 1.119 44 I CA 1.580 62.775 61.300 -0.175 0.000 1.417 44 I CB -1.080 36.819 38.000 -0.168 0.000 1.078 44 I HN 0.167 nan 8.210 nan 0.000 0.421 45 T N -1.201 113.173 114.554 -0.299 0.000 2.857 45 T HA -0.076 4.274 4.350 0.000 0.000 0.266 45 T C 1.039 175.645 174.700 -0.158 0.000 1.048 45 T CA 1.246 63.153 62.100 -0.321 0.000 1.139 45 T CB -0.528 67.979 68.868 -0.602 0.000 0.874 45 T HN 0.678 nan 8.240 nan 0.000 0.455 46 E N -0.420 119.694 120.200 -0.144 0.000 3.286 46 E HA -0.231 4.119 4.350 0.000 0.000 0.292 46 E C -0.034 176.464 176.600 -0.169 0.000 0.928 46 E CA 0.658 57.026 56.400 -0.054 0.000 0.982 46 E CB -2.019 27.724 29.700 0.072 0.000 1.500 46 E HN 0.770 nan 8.360 nan 0.000 0.441 47 H N 1.478 120.245 119.070 -0.504 0.000 2.722 47 H HA 0.066 4.622 4.556 0.000 0.000 0.328 47 H C -1.181 173.847 175.328 -0.499 0.000 1.067 47 H CA -1.293 54.180 56.048 -0.957 0.000 1.447 47 H CB 1.187 30.426 29.762 -0.871 0.000 1.469 47 H HN -0.087 nan 8.280 nan 0.000 0.544 48 P HA -0.146 nan 4.420 nan 0.000 0.219 48 P C 0.507 177.829 177.300 0.038 0.000 1.146 48 P CA 1.032 64.049 63.100 -0.139 0.000 0.808 48 P CB 0.531 32.137 31.700 -0.158 0.000 0.779 49 D N -0.800 119.756 120.400 0.261 0.000 2.347 49 D HA 0.060 4.700 4.640 0.000 0.000 0.213 49 D C 1.749 178.102 176.300 0.089 0.000 0.985 49 D CA 1.019 55.101 54.000 0.137 0.000 0.879 49 D CB -0.115 40.742 40.800 0.094 0.000 0.919 49 D HN 0.156 nan 8.370 nan 0.000 0.526 50 G N 1.537 110.397 108.800 0.099 0.000 2.690 50 G HA2 -0.465 3.495 3.960 0.000 0.000 0.334 50 G HA3 -0.465 3.495 3.960 0.000 0.000 0.334 50 G C 1.407 176.472 174.900 0.275 0.000 1.250 50 G CA 2.200 47.392 45.100 0.154 0.000 0.994 50 G HN 0.337 nan 8.290 nan 0.000 0.549 51 T N -1.540 113.165 114.554 0.251 0.000 2.977 51 T HA -0.014 4.336 4.350 0.000 0.000 0.271 51 T C 1.674 176.508 174.700 0.223 0.000 1.105 51 T CA 2.021 64.262 62.100 0.235 0.000 1.116 51 T CB -0.291 68.737 68.868 0.266 0.000 0.878 51 T HN 0.438 nan 8.240 nan 0.000 0.509 52 D N 1.664 122.183 120.400 0.198 0.000 2.190 52 D HA -0.036 4.604 4.640 0.000 0.000 0.200 52 D C 1.917 178.285 176.300 0.113 0.000 0.992 52 D CA 0.678 54.813 54.000 0.226 0.000 0.854 52 D CB -0.424 40.457 40.800 0.136 0.000 0.936 52 D HN 0.418 nan 8.370 nan 0.000 0.462 53 L N -0.068 121.165 121.223 0.017 0.000 2.191 53 L HA -0.126 4.214 4.340 0.000 0.000 0.212 53 L C 2.230 179.044 176.870 -0.094 0.000 1.103 53 L CA 0.685 55.499 54.840 -0.042 0.000 0.769 53 L CB -0.161 41.904 42.059 0.010 0.000 0.908 53 L HN 0.068 nan 8.230 nan 0.000 0.438 54 I N -2.368 118.075 120.570 -0.212 0.000 2.556 54 I HA -0.174 3.996 4.170 0.000 0.000 0.251 54 I C 1.802 177.609 176.117 -0.517 0.000 1.105 54 I CA 0.820 61.833 61.300 -0.478 0.000 1.436 54 I CB 0.014 37.499 38.000 -0.857 0.000 1.139 54 I HN 0.057 nan 8.210 nan 0.000 0.438 55 Y N -1.131 119.082 120.300 -0.146 0.000 2.510 55 Y HA 0.070 4.621 4.550 0.000 0.000 0.273 55 Y C 0.152 175.718 175.900 -0.557 0.000 1.119 55 Y CA 0.234 58.159 58.100 -0.291 0.000 1.286 55 Y CB 0.161 38.486 38.460 -0.225 0.000 1.061 55 Y HN 0.063 nan 8.280 nan 0.000 0.542 56 Y N 0.876 121.215 120.300 0.064 0.000 2.477 56 Y HA 0.319 4.869 4.550 0.000 0.000 0.340 56 Y C -2.469 173.430 175.900 -0.002 0.000 0.987 56 Y CA -3.183 54.937 58.100 0.034 0.000 1.127 56 Y CB 0.211 38.696 38.460 0.042 0.000 1.139 56 Y HN -0.104 nan 8.280 nan 0.000 0.637 57 P HA 0.095 nan 4.420 nan 0.000 0.269 57 P C 0.033 177.359 177.300 0.045 0.000 1.209 57 P CA 0.132 63.243 63.100 0.019 0.000 0.776 57 P CB 1.451 33.136 31.700 -0.025 0.000 0.876 58 S N 1.326 117.050 115.700 0.040 0.000 2.579 58 S HA 0.027 4.497 4.470 0.000 0.000 0.275 58 S C 1.152 175.774 174.600 0.035 0.000 1.345 58 S CA -0.422 57.806 58.200 0.046 0.000 1.031 58 S CB 0.096 63.325 63.200 0.047 0.000 0.892 58 S HN 0.471 nan 8.310 nan 0.000 0.529 59 D N 1.724 122.146 120.400 0.036 0.000 2.312 59 D HA -0.097 4.543 4.640 0.000 0.000 0.211 59 D C 1.345 177.660 176.300 0.025 0.000 0.964 59 D CA 0.776 54.793 54.000 0.027 0.000 0.877 59 D CB -0.356 40.461 40.800 0.028 0.000 0.924 59 D HN 0.721 nan 8.370 nan 0.000 0.515 60 N N 0.685 119.403 118.700 0.030 0.000 2.521 60 N HA -0.113 4.627 4.740 0.000 0.000 0.188 60 N C 0.186 175.713 175.510 0.029 0.000 1.146 60 N CA 0.063 53.132 53.050 0.030 0.000 0.893 60 N CB 0.106 38.615 38.487 0.037 0.000 0.975 60 N HN 0.158 nan 8.380 nan 0.000 0.451 61 R N -1.891 118.624 120.500 0.025 0.000 2.817 61 R HA 0.478 4.818 4.340 0.000 0.000 0.268 61 R C -1.642 174.665 176.300 0.012 0.000 1.027 61 R CA -0.990 55.123 56.100 0.022 0.000 0.928 61 R CB 0.403 30.720 30.300 0.029 0.000 1.228 61 R HN -0.195 nan 8.270 nan 0.000 0.469 62 D N 0.848 121.252 120.400 0.008 0.000 2.350 62 D HA 0.032 4.672 4.640 0.000 0.000 0.249 62 D C -0.657 175.636 176.300 -0.012 0.000 1.119 62 D CA 0.093 54.092 54.000 -0.002 0.000 0.886 62 D CB 1.024 41.823 40.800 -0.002 0.000 1.195 62 D HN 0.454 nan 8.370 nan 0.000 0.437 63 D N 1.192 121.579 120.400 -0.023 0.000 2.508 63 D HA 0.143 4.783 4.640 0.000 0.000 0.224 63 D C -0.747 175.523 176.300 -0.049 0.000 1.171 63 D CA -0.190 53.784 54.000 -0.043 0.000 1.006 63 D CB -0.344 40.427 40.800 -0.049 0.000 1.073 63 D HN 0.268 nan 8.370 nan 0.000 0.513 64 S N 1.746 117.419 115.700 -0.045 0.000 2.611 64 S HA 0.470 4.940 4.470 0.000 0.000 0.268 64 S C -2.476 172.103 174.600 -0.035 0.000 1.156 64 S CA -1.059 57.114 58.200 -0.044 0.000 0.817 64 S CB 1.640 64.822 63.200 -0.029 0.000 1.122 64 S HN -0.042 nan 8.310 nan 0.000 0.466 65 P HA 0.013 nan 4.420 nan 0.000 0.217 65 P C 0.918 178.229 177.300 0.018 0.000 1.150 65 P CA 1.342 64.437 63.100 -0.009 0.000 0.832 65 P CB 0.001 31.689 31.700 -0.021 0.000 0.787 66 E N -0.677 119.524 120.200 0.002 0.000 2.110 66 E HA -0.092 4.258 4.350 0.000 0.000 0.193 66 E C 2.242 178.851 176.600 0.014 0.000 0.988 66 E CA 1.551 57.953 56.400 0.002 0.000 0.804 66 E CB -1.383 28.314 29.700 -0.005 0.000 0.745 66 E HN 0.218 nan 8.360 nan 0.000 0.458 67 G N 0.478 109.285 108.800 0.013 0.000 2.402 67 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 67 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 67 G C 1.627 176.550 174.900 0.040 0.000 1.162 67 G CA 0.577 45.689 45.100 0.020 0.000 0.777 67 G HN 0.172 nan 8.290 nan 0.000 0.539 68 I N 0.403 121.001 120.570 0.047 0.000 2.179 68 I HA -0.165 4.005 4.170 0.000 0.000 0.242 68 I C 2.776 178.978 176.117 0.142 0.000 1.088 68 I CA 0.579 61.936 61.300 0.096 0.000 1.357 68 I CB -0.299 37.771 38.000 0.116 0.000 1.051 68 I HN 0.015 nan 8.210 nan 0.000 0.409 69 V N 1.028 121.018 119.914 0.128 0.000 2.343 69 V HA -0.323 3.798 4.120 0.000 0.000 0.247 69 V C 2.543 178.694 176.094 0.095 0.000 1.051 69 V CA 1.976 64.320 62.300 0.073 0.000 1.036 69 V CB -0.694 31.092 31.823 -0.061 0.000 0.654 69 V HN 0.420 nan 8.190 nan 0.000 0.451 70 K N 0.158 120.600 120.400 0.069 0.000 2.026 70 K HA -0.274 4.046 4.320 0.000 0.000 0.208 70 K C 2.254 178.919 176.600 0.108 0.000 1.048 70 K CA 2.156 58.490 56.287 0.079 0.000 0.929 70 K CB -0.168 32.363 32.500 0.052 0.000 0.713 70 K HN 0.590 nan 8.250 nan 0.000 0.439 71 E N 0.564 120.825 120.200 0.102 0.000 2.077 71 E HA -0.194 4.156 4.350 0.000 0.000 0.193 71 E C 1.980 178.686 176.600 0.177 0.000 0.989 71 E CA 1.385 57.859 56.400 0.123 0.000 0.800 71 E CB -0.090 29.658 29.700 0.079 0.000 0.746 71 E HN 0.378 nan 8.360 nan 0.000 0.452 72 I N 0.828 121.487 120.570 0.150 0.000 2.226 72 I HA -0.263 3.907 4.170 0.000 0.000 0.245 72 I C 2.688 178.903 176.117 0.164 0.000 1.100 72 I CA 1.310 62.699 61.300 0.148 0.000 1.374 72 I CB -0.271 37.739 38.000 0.016 0.000 1.057 72 I HN 0.122 nan 8.210 nan 0.000 0.413 73 K N 1.209 121.723 120.400 0.190 0.000 2.063 73 K HA -0.231 4.089 4.320 0.000 0.000 0.208 73 K C 1.932 178.594 176.600 0.102 0.000 1.048 73 K CA 1.754 58.137 56.287 0.160 0.000 0.928 73 K CB -0.002 32.643 32.500 0.241 0.000 0.713 73 K HN 0.350 nan 8.250 nan 0.000 0.442 74 E N -0.723 119.554 120.200 0.128 0.000 2.072 74 E HA -0.208 4.142 4.350 0.000 0.000 0.191 74 E C 1.731 178.391 176.600 0.100 0.000 0.985 74 E CA 1.249 57.708 56.400 0.098 0.000 0.801 74 E CB -0.253 29.513 29.700 0.109 0.000 0.750 74 E HN 0.465 nan 8.360 nan 0.000 0.452 75 W N 2.092 123.407 121.300 0.025 0.000 2.358 75 W HA -0.121 4.539 4.660 0.000 0.000 0.303 75 W C 2.117 178.614 176.519 -0.036 0.000 1.208 75 W CA 1.414 58.768 57.345 0.016 0.000 1.274 75 W CB 0.068 29.589 29.460 0.102 0.000 1.138 75 W HN -0.159 nan 8.180 nan 0.000 0.515 76 R N -0.132 120.411 120.500 0.073 0.000 2.075 76 R HA -0.114 4.227 4.340 0.000 0.000 0.232 76 R C 2.435 178.585 176.300 -0.250 0.000 1.126 76 R CA 1.559 57.566 56.100 -0.155 0.000 0.963 76 R CB -0.967 29.298 30.300 -0.057 0.000 0.858 76 R HN 0.239 nan 8.270 nan 0.000 0.435 77 A N 1.298 124.029 122.820 -0.149 0.000 1.877 77 A HA -0.122 4.198 4.320 0.000 0.000 0.216 77 A C 2.360 179.834 177.584 -0.183 0.000 1.186 77 A CA 1.710 53.668 52.037 -0.132 0.000 0.620 77 A CB -0.695 18.267 19.000 -0.064 0.000 0.822 77 A HN 0.399 nan 8.150 nan 0.000 0.443 78 A N -0.419 122.271 122.820 -0.216 0.000 2.076 78 A HA -0.141 4.179 4.320 0.000 0.000 0.220 78 A C 1.655 179.039 177.584 -0.333 0.000 1.160 78 A CA 1.494 53.389 52.037 -0.237 0.000 0.653 78 A CB -0.442 18.427 19.000 -0.218 0.000 0.801 78 A HN 0.561 nan 8.150 nan 0.000 0.455 79 N N -0.797 117.604 118.700 -0.499 0.000 2.235 79 N HA 0.160 4.900 4.740 0.000 0.000 0.209 79 N C 0.914 176.222 175.510 -0.337 0.000 1.122 79 N CA 0.754 53.494 53.050 -0.517 0.000 0.845 79 N CB 0.439 38.371 38.487 -0.925 0.000 1.004 79 N HN 0.546 nan 8.380 nan 0.000 0.499 80 G N 1.546 110.196 108.800 -0.251 0.000 2.225 80 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 80 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 80 G C -0.003 174.803 174.900 -0.157 0.000 1.024 80 G CA 0.526 45.524 45.100 -0.171 0.000 0.784 80 G HN 0.307 nan 8.290 nan 0.000 0.507 81 K N 0.789 121.076 120.400 -0.188 0.000 2.098 81 K HA 0.492 4.812 4.320 0.000 0.000 0.258 81 K C -1.932 174.593 176.600 -0.125 0.000 0.973 81 K CA -1.877 54.323 56.287 -0.145 0.000 0.898 81 K CB 1.439 33.849 32.500 -0.150 0.000 1.057 81 K HN 0.050 nan 8.250 nan 0.000 0.447 82 P HA -0.047 nan 4.420 nan 0.000 0.265 82 P C -0.255 176.957 177.300 -0.145 0.000 1.187 82 P CA -0.027 63.017 63.100 -0.094 0.000 0.766 82 P CB 0.670 32.330 31.700 -0.066 0.000 0.820 83 G N 1.597 110.319 108.800 -0.130 0.000 2.568 83 G HA2 0.486 4.446 3.960 0.000 0.000 0.293 83 G HA3 0.486 4.446 3.960 0.000 0.000 0.293 83 G C -0.678 174.108 174.900 -0.190 0.000 1.347 83 G CA -0.819 44.158 45.100 -0.205 0.000 1.039 83 G HN 0.276 nan 8.290 nan 0.000 0.523 84 F N 0.222 120.166 119.950 -0.011 0.000 2.545 84 F HA 0.199 4.726 4.527 0.000 0.000 0.348 84 F C 1.356 177.181 175.800 0.043 0.000 1.163 84 F CA 0.164 58.180 58.000 0.025 0.000 1.331 84 F CB 0.660 39.668 39.000 0.013 0.000 1.138 84 F HN 0.192 nan 8.300 nan 0.000 0.602 85 K N 2.189 122.756 120.400 0.279 0.000 2.451 85 K HA -0.027 4.294 4.320 0.000 0.000 0.280 85 K C 0.010 176.696 176.600 0.143 0.000 1.020 85 K CA -0.332 56.053 56.287 0.164 0.000 1.008 85 K CB 0.511 33.098 32.500 0.145 0.000 0.917 85 K HN 0.610 nan 8.250 nan 0.000 0.478 86 Q N 1.150 121.007 119.800 0.095 0.000 2.414 86 Q HA 0.539 4.879 4.340 0.000 0.000 0.206 86 Q C -0.232 175.803 176.000 0.059 0.000 1.058 86 Q CA 0.517 56.364 55.803 0.074 0.000 1.025 86 Q CB 1.498 30.267 28.738 0.053 0.000 1.196 86 Q HN 0.832 nan 8.270 nan 0.000 0.586 87 G N 0.000 108.827 108.800 0.045 0.000 5.446 87 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 87 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 87 G CA 0.000 nan 45.100 nan 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925