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 1vq9_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 0.000 174.597 174.600 -0.004 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 1 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 2 W N 3.838 125.138 121.300 0.001 0.000 2.238 2 W HA 0.528 5.188 4.660 0.000 0.000 0.321 2 W C -0.569 175.950 176.519 -0.001 0.000 1.293 2 W CA -0.341 57.005 57.345 0.003 0.000 1.204 2 W CB 0.002 29.464 29.460 0.004 0.000 1.167 2 W HN 0.465 nan 8.180 nan 0.000 0.553 3 D N 1.725 122.252 120.400 0.213 0.000 2.348 3 D HA 0.142 4.782 4.640 0.000 0.000 0.249 3 D C 1.123 177.580 176.300 0.261 0.000 1.110 3 D CA -0.539 53.517 54.000 0.094 0.000 0.967 3 D CB 2.581 43.427 40.800 0.076 0.000 1.139 3 D HN 0.142 nan 8.370 nan 0.000 0.466 4 V N 0.658 120.650 119.914 0.129 0.000 2.331 4 V HA -0.033 4.087 4.120 0.000 0.000 0.242 4 V C 1.215 177.382 176.094 0.123 0.000 1.034 4 V CA 0.791 63.206 62.300 0.192 0.000 1.027 4 V CB -0.047 31.819 31.823 0.073 0.000 0.667 4 V HN 0.439 nan 8.190 nan 0.000 0.457 5 I N 0.777 121.382 120.570 0.059 0.000 2.312 5 I HA 0.147 4.317 4.170 0.000 0.000 0.291 5 I C 1.108 177.293 176.117 0.114 0.000 1.031 5 I CA 0.115 61.447 61.300 0.055 0.000 1.293 5 I CB 1.185 39.192 38.000 0.012 0.000 1.403 5 I HN 0.148 nan 8.210 nan 0.000 0.484 6 K N 4.413 124.877 120.400 0.108 0.000 2.044 6 K HA 0.061 4.381 4.320 0.000 0.000 0.204 6 K C -0.250 176.489 176.600 0.232 0.000 1.045 6 K CA 0.838 57.205 56.287 0.132 0.000 0.951 6 K CB 0.202 32.744 32.500 0.069 0.000 0.738 6 K HN 0.794 nan 8.250 nan 0.000 0.443 7 H N -3.420 115.779 119.070 0.214 0.000 2.951 7 H HA 0.287 4.843 4.556 0.000 0.000 0.292 7 H C -3.278 172.190 175.328 0.233 0.000 1.412 7 H CA -1.951 54.223 56.048 0.210 0.000 1.206 7 H CB 0.576 30.411 29.762 0.121 0.000 1.862 7 H HN -0.249 nan 8.280 nan 0.000 0.502 8 P HA 0.090 nan 4.420 nan 0.000 0.271 8 P C -0.708 176.658 177.300 0.109 0.000 1.216 8 P CA -0.029 63.053 63.100 -0.030 0.000 0.776 8 P CB 0.345 31.982 31.700 -0.105 0.000 0.881 9 H N 3.119 122.110 119.070 -0.133 0.000 2.741 9 H HA 0.290 4.846 4.556 0.000 0.000 0.282 9 H C -1.023 174.258 175.328 -0.077 0.000 1.122 9 H CA -0.437 55.591 56.048 -0.034 0.000 1.293 9 H CB 0.517 30.242 29.762 -0.062 0.000 1.415 9 H HN 0.101 nan 8.280 nan 0.000 0.472 10 V N 6.867 126.635 119.914 -0.243 0.000 2.311 10 V HA 0.415 4.535 4.120 0.000 0.000 0.275 10 V C -0.547 175.410 176.094 -0.229 0.000 1.022 10 V CA 0.118 62.303 62.300 -0.192 0.000 0.830 10 V CB 0.917 32.663 31.823 -0.128 0.000 1.012 10 V HN 0.959 nan 8.190 nan 0.000 0.452 11 T N 1.408 115.865 114.554 -0.161 0.000 2.843 11 T HA 0.507 4.857 4.350 0.000 0.000 0.302 11 T C 0.600 175.261 174.700 -0.064 0.000 1.232 11 T CA -0.167 61.865 62.100 -0.113 0.000 1.009 11 T CB 1.740 70.554 68.868 -0.089 0.000 1.254 11 T HN 0.444 nan 8.240 nan 0.000 0.504 12 E N 0.993 121.163 120.200 -0.051 0.000 2.086 12 E HA -0.175 4.175 4.350 0.000 0.000 0.200 12 E C 1.862 178.430 176.600 -0.053 0.000 1.012 12 E CA 1.714 58.083 56.400 -0.051 0.000 0.812 12 E CB -0.200 29.480 29.700 -0.033 0.000 0.743 12 E HN 0.742 nan 8.360 nan 0.000 0.453 13 K N 0.312 120.700 120.400 -0.020 0.000 2.147 13 K HA -0.084 4.236 4.320 0.000 0.000 0.205 13 K C 2.049 178.631 176.600 -0.029 0.000 1.049 13 K CA 1.124 57.403 56.287 -0.013 0.000 0.936 13 K CB -0.127 32.385 32.500 0.020 0.000 0.722 13 K HN 0.195 nan 8.250 nan 0.000 0.446 14 A N 0.740 123.551 122.820 -0.015 0.000 1.929 14 A HA -0.116 4.204 4.320 0.000 0.000 0.216 14 A C 2.011 179.536 177.584 -0.098 0.000 1.176 14 A CA 1.099 53.118 52.037 -0.029 0.000 0.628 14 A CB -0.285 18.719 19.000 0.006 0.000 0.816 14 A HN 0.226 nan 8.150 nan 0.000 0.444 15 M N 0.511 120.038 119.600 -0.122 0.000 2.117 15 M HA -0.110 4.370 4.480 0.000 0.000 0.262 15 M C 1.712 177.849 176.300 -0.272 0.000 1.065 15 M CA 1.160 56.357 55.300 -0.172 0.000 1.114 15 M CB -1.796 30.709 32.600 -0.158 0.000 1.361 15 M HN 0.392 nan 8.290 nan 0.000 0.408 16 N N 1.149 119.666 118.700 -0.305 0.000 2.025 16 N HA -0.173 4.567 4.740 0.000 0.000 0.194 16 N C 1.301 176.600 175.510 -0.352 0.000 1.044 16 N CA 1.588 54.326 53.050 -0.520 0.000 0.851 16 N CB -0.667 37.651 38.487 -0.283 0.000 1.036 16 N HN 0.300 nan 8.380 nan 0.000 0.422 17 D N 0.463 120.773 120.400 -0.149 0.000 2.239 17 D HA -0.155 4.485 4.640 0.000 0.000 0.202 17 D C 1.861 178.115 176.300 -0.076 0.000 0.993 17 D CA 0.621 54.583 54.000 -0.063 0.000 0.874 17 D CB -0.113 40.664 40.800 -0.039 0.000 0.922 17 D HN 0.330 nan 8.370 nan 0.000 0.464 18 M N -0.264 119.255 119.600 -0.135 0.000 2.287 18 M HA -0.084 4.396 4.480 0.000 0.000 0.266 18 M C 0.735 176.969 176.300 -0.110 0.000 1.079 18 M CA 1.229 56.461 55.300 -0.114 0.000 1.146 18 M CB 0.388 32.910 32.600 -0.130 0.000 1.374 18 M HN -0.194 nan 8.290 nan 0.000 0.435 19 D N -0.135 120.129 120.400 -0.228 0.000 2.183 19 D HA -0.028 4.612 4.640 0.000 0.000 0.205 19 D C 1.679 178.046 176.300 0.111 0.000 0.962 19 D CA 1.379 55.274 54.000 -0.175 0.000 0.849 19 D CB -0.123 40.412 40.800 -0.441 0.000 0.978 19 D HN 0.470 nan 8.370 nan 0.000 0.488 20 F N 0.136 120.082 119.950 -0.007 0.000 2.656 20 F HA 0.196 4.723 4.527 0.000 0.000 0.291 20 F C 1.803 177.601 175.800 -0.003 0.000 1.122 20 F CA 0.031 58.029 58.000 -0.004 0.000 1.427 20 F CB 0.535 39.533 39.000 -0.004 0.000 1.125 20 F HN -0.236 nan 8.300 nan 0.000 0.583 21 Q N -0.207 119.688 119.800 0.158 0.000 2.118 21 Q HA 0.088 4.428 4.340 0.000 0.000 0.219 21 Q C -0.352 175.679 176.000 0.051 0.000 0.794 21 Q CA -0.181 55.678 55.803 0.094 0.000 1.035 21 Q CB 0.593 29.380 28.738 0.081 0.000 1.177 21 Q HN 0.154 nan 8.270 nan 0.000 0.478 22 N N 1.891 120.614 118.700 0.039 0.000 2.721 22 N HA -0.176 4.564 4.740 0.000 0.000 0.249 22 N C -1.407 174.109 175.510 0.010 0.000 1.072 22 N CA 0.964 54.026 53.050 0.019 0.000 0.710 22 N CB -0.485 38.018 38.487 0.027 0.000 0.993 22 N HN 0.204 nan 8.380 nan 0.000 0.547 23 K N 0.132 120.531 120.400 -0.002 0.000 2.207 23 K HA 0.570 4.890 4.320 0.000 0.000 0.255 23 K C -0.234 176.345 176.600 -0.035 0.000 0.941 23 K CA -0.692 55.594 56.287 -0.002 0.000 0.825 23 K CB 1.515 34.017 32.500 0.004 0.000 1.119 23 K HN 0.059 nan 8.250 nan 0.000 0.430 24 L N 2.393 123.604 121.223 -0.019 0.000 2.334 24 L HA 0.404 4.744 4.340 0.000 0.000 0.273 24 L C -0.388 176.417 176.870 -0.108 0.000 1.013 24 L CA -0.848 53.918 54.840 -0.124 0.000 0.816 24 L CB 1.869 43.864 42.059 -0.107 0.000 1.278 24 L HN 0.472 nan 8.230 nan 0.000 0.431 25 Q N 2.096 121.724 119.800 -0.286 0.000 2.342 25 Q HA 0.642 4.982 4.340 0.000 0.000 0.267 25 Q C -1.652 174.137 176.000 -0.352 0.000 1.038 25 Q CA -0.560 55.154 55.803 -0.147 0.000 0.832 25 Q CB 2.762 31.464 28.738 -0.060 0.000 1.323 25 Q HN 0.320 nan 8.270 nan 0.000 0.448 26 F N 0.106 120.044 119.950 -0.020 0.000 2.588 26 F HA 0.612 5.139 4.527 0.000 0.000 0.314 26 F C -0.259 175.485 175.800 -0.093 0.000 1.069 26 F CA -1.117 56.864 58.000 -0.031 0.000 0.931 26 F CB 1.589 40.574 39.000 -0.026 0.000 1.260 26 F HN 0.531 nan 8.300 nan 0.000 0.465 27 A N 2.122 124.929 122.820 -0.022 0.000 2.269 27 A HA 0.705 5.025 4.320 0.000 0.000 0.302 27 A C -0.561 176.978 177.584 -0.076 0.000 1.266 27 A CA -0.422 51.504 52.037 -0.185 0.000 0.894 27 A CB 0.035 18.611 19.000 -0.707 0.000 1.147 27 A HN 0.894 nan 8.150 nan 0.000 0.537 28 V N 0.171 120.077 119.914 -0.014 0.000 3.126 28 V HA 0.552 4.672 4.120 0.000 0.000 0.314 28 V C -0.143 175.956 176.094 0.008 0.000 1.138 28 V CA -1.148 61.165 62.300 0.022 0.000 1.034 28 V CB 1.718 33.564 31.823 0.037 0.000 1.075 28 V HN 0.756 nan 8.190 nan 0.000 0.442 29 D N 2.086 122.512 120.400 0.045 0.000 2.417 29 D HA 0.012 4.652 4.640 0.000 0.000 0.250 29 D C 0.787 177.000 176.300 -0.146 0.000 1.166 29 D CA 0.361 54.330 54.000 -0.052 0.000 0.881 29 D CB 1.300 42.103 40.800 0.005 0.000 1.164 29 D HN 0.845 nan 8.370 nan 0.000 0.467 30 D N 3.551 123.838 120.400 -0.188 0.000 2.411 30 D HA -0.184 4.456 4.640 0.000 0.000 0.226 30 D C 0.880 177.046 176.300 -0.222 0.000 0.988 30 D CA 0.479 54.378 54.000 -0.168 0.000 0.938 30 D CB -0.007 40.710 40.800 -0.138 0.000 0.883 30 D HN 0.462 nan 8.370 nan 0.000 0.525 31 R N 0.140 120.391 120.500 -0.415 0.000 2.362 31 R HA 0.331 4.671 4.340 0.000 0.000 0.227 31 R C 0.759 177.017 176.300 -0.070 0.000 0.905 31 R CA -0.073 55.797 56.100 -0.383 0.000 1.067 31 R CB 0.607 30.414 30.300 -0.823 0.000 1.078 31 R HN 0.053 nan 8.270 nan 0.000 0.516 32 A N 1.853 124.682 122.820 0.014 0.000 2.401 32 A HA 0.325 4.645 4.320 0.000 0.000 0.259 32 A C 0.500 178.143 177.584 0.098 0.000 1.103 32 A CA -0.365 51.796 52.037 0.206 0.000 0.789 32 A CB 0.517 19.646 19.000 0.214 0.000 1.035 32 A HN 0.283 nan 8.150 nan 0.000 0.491 33 S N 2.057 117.817 115.700 0.101 0.000 2.693 33 S HA 0.359 4.829 4.470 0.000 0.000 0.276 33 S C 0.823 175.445 174.600 0.038 0.000 1.192 33 S CA -0.453 57.780 58.200 0.054 0.000 0.994 33 S CB 1.033 64.263 63.200 0.051 0.000 1.012 33 S HN 0.655 nan 8.310 nan 0.000 0.550 34 K N 0.789 121.203 120.400 0.023 0.000 2.032 34 K HA -0.085 4.235 4.320 0.000 0.000 0.209 34 K C 2.286 178.893 176.600 0.012 0.000 1.048 34 K CA 1.567 57.863 56.287 0.015 0.000 0.927 34 K CB -1.106 31.401 32.500 0.011 0.000 0.712 34 K HN 0.812 nan 8.250 nan 0.000 0.441 35 G N 1.661 110.469 108.800 0.014 0.000 2.469 35 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 35 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 35 G C 1.183 176.087 174.900 0.006 0.000 1.150 35 G CA 0.973 46.078 45.100 0.009 0.000 0.763 35 G HN 0.380 nan 8.290 nan 0.000 0.561 36 E N -0.136 120.074 120.200 0.017 0.000 2.204 36 E HA -0.024 4.326 4.350 0.000 0.000 0.194 36 E C 2.644 179.245 176.600 0.002 0.000 0.989 36 E CA 0.572 56.980 56.400 0.014 0.000 0.824 36 E CB 0.017 29.747 29.700 0.051 0.000 0.756 36 E HN 0.354 nan 8.360 nan 0.000 0.477 37 V N 1.315 121.231 119.914 0.003 0.000 2.453 37 V HA -0.203 3.917 4.120 0.000 0.000 0.247 37 V C 2.283 178.341 176.094 -0.059 0.000 1.048 37 V CA 1.627 63.909 62.300 -0.031 0.000 1.049 37 V CB -0.583 31.226 31.823 -0.023 0.000 0.672 37 V HN 0.288 nan 8.190 nan 0.000 0.457 38 A N 0.438 123.239 122.820 -0.031 0.000 1.835 38 A HA -0.262 4.058 4.320 0.000 0.000 0.215 38 A C 2.014 179.582 177.584 -0.028 0.000 1.199 38 A CA 2.099 54.120 52.037 -0.026 0.000 0.615 38 A CB -0.874 18.121 19.000 -0.008 0.000 0.838 38 A HN 0.508 nan 8.150 nan 0.000 0.444 39 D N 0.177 120.564 120.400 -0.022 0.000 2.126 39 D HA -0.202 4.438 4.640 0.000 0.000 0.190 39 D C 2.199 178.480 176.300 -0.032 0.000 1.001 39 D CA 1.959 55.945 54.000 -0.023 0.000 0.841 39 D CB -0.738 40.047 40.800 -0.027 0.000 0.949 39 D HN 0.448 nan 8.370 nan 0.000 0.446 40 A N 0.559 123.351 122.820 -0.047 0.000 1.948 40 A HA -0.178 4.142 4.320 0.000 0.000 0.220 40 A C 2.581 180.137 177.584 -0.047 0.000 1.177 40 A CA 1.707 53.708 52.037 -0.059 0.000 0.636 40 A CB -0.700 18.258 19.000 -0.070 0.000 0.815 40 A HN 0.195 nan 8.150 nan 0.000 0.449 41 V N -0.112 119.769 119.914 -0.056 0.000 2.379 41 V HA -0.207 3.913 4.120 0.000 0.000 0.245 41 V C 2.314 178.485 176.094 0.127 0.000 1.044 41 V CA 1.968 64.275 62.300 0.011 0.000 1.036 41 V CB -0.842 30.895 31.823 -0.144 0.000 0.664 41 V HN 0.627 nan 8.190 nan 0.000 0.453 42 E N 0.304 120.535 120.200 0.051 0.000 2.110 42 E HA -0.238 4.112 4.350 0.000 0.000 0.193 42 E C 1.943 178.571 176.600 0.046 0.000 0.988 42 E CA 1.387 57.821 56.400 0.057 0.000 0.804 42 E CB -0.115 29.599 29.700 0.024 0.000 0.745 42 E HN 0.693 nan 8.360 nan 0.000 0.458 43 E N 0.023 120.230 120.200 0.011 0.000 2.489 43 E HA -0.041 4.309 4.350 0.000 0.000 0.193 43 E C 1.723 178.282 176.600 -0.068 0.000 1.057 43 E CA 0.143 56.529 56.400 -0.024 0.000 0.866 43 E CB 0.342 30.019 29.700 -0.038 0.000 0.916 43 E HN 0.090 nan 8.360 nan 0.000 0.500 44 Q N -1.135 118.612 119.800 -0.089 0.000 2.402 44 Q HA 0.066 4.406 4.340 0.000 0.000 0.231 44 Q C 0.394 176.062 176.000 -0.552 0.000 0.888 44 Q CA 0.767 56.357 55.803 -0.356 0.000 0.938 44 Q CB 0.691 29.115 28.738 -0.524 0.000 1.086 44 Q HN 0.402 nan 8.270 nan 0.000 0.543 45 Y N -0.029 120.279 120.300 0.012 0.000 2.626 45 Y HA 0.217 4.767 4.550 0.000 0.000 0.248 45 Y C -0.245 175.669 175.900 0.024 0.000 1.147 45 Y CA -1.062 57.059 58.100 0.034 0.000 1.219 45 Y CB 0.660 39.161 38.460 0.068 0.000 1.279 45 Y HN -0.024 nan 8.280 nan 0.000 0.541 46 D N 2.200 122.675 120.400 0.124 0.000 3.205 46 D HA -0.136 4.504 4.640 0.000 0.000 0.227 46 D C -0.613 175.743 176.300 0.093 0.000 1.171 46 D CA 1.125 55.172 54.000 0.079 0.000 0.929 46 D CB -0.465 40.364 40.800 0.048 0.000 0.900 46 D HN 0.277 nan 8.370 nan 0.000 0.404 47 V N -0.387 119.584 119.914 0.096 0.000 3.156 47 V HA 0.821 4.941 4.120 0.000 0.000 0.310 47 V C 0.060 176.186 176.094 0.053 0.000 1.234 47 V CA -0.619 61.726 62.300 0.075 0.000 1.065 47 V CB 2.252 34.125 31.823 0.084 0.000 1.088 47 V HN 0.178 nan 8.190 nan 0.000 0.451 48 T N 1.176 115.754 114.554 0.040 0.000 2.833 48 T HA 0.585 4.935 4.350 0.000 0.000 0.297 48 T C -0.410 174.306 174.700 0.027 0.000 1.015 48 T CA -0.260 61.858 62.100 0.029 0.000 0.963 48 T CB 1.049 69.931 68.868 0.024 0.000 0.955 48 T HN 0.699 nan 8.240 nan 0.000 0.449 49 V N 4.035 123.963 119.914 0.023 0.000 2.555 49 V HA 0.169 4.289 4.120 0.000 0.000 0.286 49 V C 1.100 177.205 176.094 0.017 0.000 1.044 49 V CA -0.075 62.238 62.300 0.021 0.000 1.026 49 V CB 1.170 33.001 31.823 0.014 0.000 0.981 49 V HN 0.827 nan 8.190 nan 0.000 0.480 50 E N 2.470 122.682 120.200 0.019 0.000 2.206 50 E HA 0.118 4.468 4.350 0.000 0.000 0.195 50 E C 0.530 177.139 176.600 0.015 0.000 0.935 50 E CA 0.429 56.839 56.400 0.016 0.000 0.875 50 E CB 0.681 30.391 29.700 0.017 0.000 0.841 50 E HN 0.768 nan 8.360 nan 0.000 0.477 51 Q N 0.004 119.815 119.800 0.018 0.000 2.377 51 Q HA 0.457 4.797 4.340 0.000 0.000 0.279 51 Q C -1.877 174.135 176.000 0.020 0.000 1.049 51 Q CA -0.479 55.334 55.803 0.016 0.000 0.825 51 Q CB 2.527 31.274 28.738 0.016 0.000 1.401 51 Q HN -0.134 nan 8.270 nan 0.000 0.404 52 V N 3.080 123.004 119.914 0.017 0.000 2.623 52 V HA 0.497 4.617 4.120 0.000 0.000 0.304 52 V C -0.896 175.207 176.094 0.015 0.000 1.054 52 V CA -0.734 61.577 62.300 0.019 0.000 0.882 52 V CB 2.009 33.840 31.823 0.015 0.000 1.002 52 V HN 0.795 nan 8.190 nan 0.000 0.424 53 N N 2.152 120.861 118.700 0.015 0.000 2.321 53 N HA 0.728 5.468 4.740 0.000 0.000 0.299 53 N C -0.657 174.854 175.510 0.002 0.000 1.048 53 N CA -0.503 52.551 53.050 0.007 0.000 0.836 53 N CB 2.767 41.257 38.487 0.004 0.000 1.269 53 N HN 0.787 nan 8.380 nan 0.000 0.486 54 T N -1.253 113.299 114.554 -0.004 0.000 2.924 54 T HA 0.437 4.787 4.350 0.000 0.000 0.291 54 T C -0.725 173.962 174.700 -0.020 0.000 1.045 54 T CA -0.785 61.309 62.100 -0.011 0.000 1.015 54 T CB 2.605 71.469 68.868 -0.007 0.000 1.103 54 T HN 0.455 nan 8.240 nan 0.000 0.496 55 Q N 1.019 120.801 119.800 -0.031 0.000 2.295 55 Q HA 0.271 4.611 4.340 0.000 0.000 0.268 55 Q C -1.595 174.381 176.000 -0.040 0.000 1.010 55 Q CA -0.701 55.081 55.803 -0.036 0.000 0.856 55 Q CB 1.762 30.471 28.738 -0.047 0.000 1.349 55 Q HN 0.715 nan 8.270 nan 0.000 0.412 56 N N 2.407 121.087 118.700 -0.033 0.000 2.415 56 N HA 0.179 4.919 4.740 0.000 0.000 0.246 56 N C -0.727 174.764 175.510 -0.030 0.000 1.078 56 N CA 0.229 53.258 53.050 -0.034 0.000 0.942 56 N CB 1.418 39.886 38.487 -0.031 0.000 1.140 56 N HN 0.513 nan 8.380 nan 0.000 0.501 57 T N 2.166 116.701 114.554 -0.032 0.000 2.860 57 T HA 0.102 4.452 4.350 0.000 0.000 0.299 57 T C 1.740 176.434 174.700 -0.011 0.000 1.045 57 T CA -0.142 61.944 62.100 -0.023 0.000 1.071 57 T CB 0.575 69.429 68.868 -0.022 0.000 0.985 57 T HN 0.253 nan 8.240 nan 0.000 0.537 58 M N 1.838 121.436 119.600 -0.003 0.000 2.639 58 M HA 0.102 4.582 4.480 0.000 0.000 0.220 58 M C 0.210 176.515 176.300 0.008 0.000 1.155 58 M CA 0.485 55.786 55.300 0.001 0.000 1.003 58 M CB -0.777 31.825 32.600 0.003 0.000 1.725 58 M HN 0.421 nan 8.290 nan 0.000 0.489 59 D N -0.537 119.871 120.400 0.013 0.000 2.431 59 D HA 0.305 4.945 4.640 0.000 0.000 0.213 59 D C 1.470 177.779 176.300 0.015 0.000 1.130 59 D CA 0.509 54.523 54.000 0.023 0.000 0.834 59 D CB 0.651 41.478 40.800 0.046 0.000 0.985 59 D HN 0.462 nan 8.370 nan 0.000 0.504 60 G N 1.026 109.826 108.800 0.001 0.000 2.179 60 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 60 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 60 G C 0.326 175.216 174.900 -0.018 0.000 0.977 60 G CA 0.339 45.433 45.100 -0.010 0.000 0.641 60 G HN 0.406 nan 8.290 nan 0.000 0.533 61 E N -0.447 119.748 120.200 -0.008 0.000 2.285 61 E HA 0.641 4.991 4.350 0.000 0.000 0.254 61 E C -0.234 176.347 176.600 -0.031 0.000 1.011 61 E CA -0.997 55.393 56.400 -0.016 0.000 0.873 61 E CB 1.422 31.128 29.700 0.011 0.000 1.229 61 E HN 0.194 nan 8.360 nan 0.000 0.422 62 K N 1.247 121.623 120.400 -0.039 0.000 2.292 62 K HA 0.263 4.583 4.320 0.000 0.000 0.257 62 K C -1.146 175.427 176.600 -0.046 0.000 0.940 62 K CA -0.597 55.664 56.287 -0.043 0.000 0.811 62 K CB 1.527 34.001 32.500 -0.043 0.000 1.120 62 K HN 0.346 nan 8.250 nan 0.000 0.428 63 K N 2.805 123.164 120.400 -0.067 0.000 2.182 63 K HA 0.566 4.886 4.320 0.000 0.000 0.262 63 K C -1.573 174.996 176.600 -0.052 0.000 0.957 63 K CA -0.650 55.577 56.287 -0.099 0.000 0.842 63 K CB 1.749 34.112 32.500 -0.229 0.000 1.099 63 K HN 0.650 nan 8.250 nan 0.000 0.438 64 A N 3.290 126.112 122.820 0.004 0.000 2.342 64 A HA 0.508 4.828 4.320 0.000 0.000 0.323 64 A C -1.169 176.458 177.584 0.072 0.000 1.125 64 A CA -0.757 51.305 52.037 0.043 0.000 0.785 64 A CB 1.593 20.636 19.000 0.071 0.000 1.221 64 A HN 0.458 nan 8.150 nan 0.000 0.463 65 V N 3.600 123.540 119.914 0.043 0.000 2.277 65 V HA 0.260 4.380 4.120 0.000 0.000 0.269 65 V C -0.291 175.840 176.094 0.063 0.000 1.036 65 V CA -0.404 61.920 62.300 0.042 0.000 0.821 65 V CB 0.925 32.753 31.823 0.007 0.000 1.052 65 V HN 0.602 nan 8.190 nan 0.000 0.462 66 V N 5.763 125.745 119.914 0.114 0.000 2.364 66 V HA 0.403 4.523 4.120 0.000 0.000 0.272 66 V C 0.488 176.625 176.094 0.071 0.000 1.036 66 V CA -0.546 61.815 62.300 0.102 0.000 0.880 66 V CB 1.217 33.134 31.823 0.156 0.000 0.991 66 V HN 0.823 nan 8.190 nan 0.000 0.460 67 R N 5.313 125.840 120.500 0.045 0.000 2.221 67 R HA 0.551 4.891 4.340 0.000 0.000 0.327 67 R C -0.741 175.578 176.300 0.032 0.000 1.033 67 R CA -0.554 55.566 56.100 0.034 0.000 0.887 67 R CB 0.623 30.940 30.300 0.027 0.000 1.057 67 R HN 0.686 nan 8.270 nan 0.000 0.455 68 L N 2.734 123.975 121.223 0.030 0.000 2.456 68 L HA 0.275 4.615 4.340 0.000 0.000 0.257 68 L C 0.828 177.712 176.870 0.025 0.000 1.162 68 L CA -0.618 54.238 54.840 0.028 0.000 0.808 68 L CB 1.376 43.450 42.059 0.025 0.000 1.136 68 L HN 0.761 nan 8.230 nan 0.000 0.466 69 S N -0.382 115.332 115.700 0.024 0.000 2.600 69 S HA 0.071 4.541 4.470 0.000 0.000 0.265 69 S C 0.730 175.343 174.600 0.022 0.000 1.325 69 S CA -0.572 57.641 58.200 0.022 0.000 1.002 69 S CB 0.800 64.012 63.200 0.020 0.000 0.921 69 S HN 0.672 nan 8.310 nan 0.000 0.554 70 E N 0.361 120.573 120.200 0.020 0.000 2.265 70 E HA -0.164 4.186 4.350 0.000 0.000 0.196 70 E C 1.028 177.640 176.600 0.020 0.000 0.996 70 E CA 0.975 57.386 56.400 0.020 0.000 0.832 70 E CB -0.167 29.544 29.700 0.018 0.000 0.756 70 E HN 0.630 nan 8.360 nan 0.000 0.491 71 D N 1.170 121.582 120.400 0.020 0.000 2.144 71 D HA -0.083 4.557 4.640 0.000 0.000 0.199 71 D C 0.290 176.603 176.300 0.023 0.000 0.984 71 D CA 0.999 55.011 54.000 0.020 0.000 0.834 71 D CB 0.067 40.879 40.800 0.020 0.000 0.955 71 D HN 0.185 nan 8.370 nan 0.000 0.465 72 D N 0.262 120.676 120.400 0.025 0.000 2.268 72 D HA 0.146 4.786 4.640 0.000 0.000 0.249 72 D C -0.312 176.002 176.300 0.024 0.000 1.008 72 D CA -0.301 53.716 54.000 0.027 0.000 0.939 72 D CB 1.766 42.586 40.800 0.033 0.000 1.170 72 D HN -0.085 nan 8.370 nan 0.000 0.468 73 D N 0.212 120.625 120.400 0.022 0.000 2.454 73 D HA 0.293 4.933 4.640 0.000 0.000 0.247 73 D C 0.690 176.995 176.300 0.008 0.000 1.129 73 D CA -0.602 53.408 54.000 0.017 0.000 0.877 73 D CB 1.570 42.381 40.800 0.018 0.000 1.082 73 D HN 0.324 nan 8.370 nan 0.000 0.537 74 A N 4.152 126.971 122.820 -0.002 0.000 1.884 74 A HA -0.309 4.011 4.320 0.000 0.000 0.219 74 A C 1.948 179.512 177.584 -0.033 0.000 1.197 74 A CA 1.802 53.824 52.037 -0.024 0.000 0.637 74 A CB -0.530 18.450 19.000 -0.034 0.000 0.827 74 A HN 0.748 nan 8.150 nan 0.000 0.450 75 Q N -0.725 119.058 119.800 -0.028 0.000 2.118 75 Q HA -0.278 4.062 4.340 0.000 0.000 0.211 75 Q C 2.060 178.050 176.000 -0.017 0.000 0.998 75 Q CA 2.130 57.915 55.803 -0.030 0.000 0.872 75 Q CB -0.316 28.412 28.738 -0.018 0.000 0.925 75 Q HN 0.827 nan 8.270 nan 0.000 0.414 76 E N -0.225 119.975 120.200 -0.002 0.000 2.107 76 E HA -0.127 4.223 4.350 0.000 0.000 0.191 76 E C 2.135 178.747 176.600 0.020 0.000 0.982 76 E CA 1.125 57.531 56.400 0.011 0.000 0.809 76 E CB 0.040 29.751 29.700 0.018 0.000 0.756 76 E HN 0.133 nan 8.360 nan 0.000 0.459 77 V N 1.851 121.775 119.914 0.017 0.000 2.216 77 V HA -0.289 3.831 4.120 0.000 0.000 0.243 77 V C 2.438 178.545 176.094 0.023 0.000 1.044 77 V CA 2.002 64.323 62.300 0.035 0.000 0.995 77 V CB -0.922 30.901 31.823 0.001 0.000 0.633 77 V HN 0.330 nan 8.190 nan 0.000 0.446 78 A N 0.736 123.533 122.820 -0.038 0.000 2.093 78 A HA -0.240 4.080 4.320 0.000 0.000 0.222 78 A C 2.277 179.852 177.584 -0.014 0.000 1.162 78 A CA 2.329 54.333 52.037 -0.056 0.000 0.655 78 A CB -0.770 18.167 19.000 -0.106 0.000 0.805 78 A HN 0.773 nan 8.150 nan 0.000 0.461 79 S N -0.542 115.157 115.700 -0.001 0.000 2.650 79 S HA 0.019 4.489 4.470 0.000 0.000 0.219 79 S C 1.318 175.934 174.600 0.027 0.000 0.960 79 S CA 0.383 58.587 58.200 0.006 0.000 0.925 79 S CB -0.253 62.948 63.200 0.001 0.000 0.775 79 S HN 0.816 nan 8.310 nan 0.000 0.525 80 R N 1.037 121.568 120.500 0.051 0.000 2.472 80 R HA 0.454 4.794 4.340 0.000 0.000 0.279 80 R C 0.584 176.930 176.300 0.078 0.000 0.953 80 R CA -0.277 55.861 56.100 0.063 0.000 1.088 80 R CB -0.393 29.953 30.300 0.076 0.000 1.197 80 R HN 0.607 nan 8.270 nan 0.000 0.536 81 I N 0.000 120.621 120.570 0.084 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.357 61.300 0.095 0.000 0.000 81 I CB 0.000 38.100 38.000 0.168 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000