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 3mhx_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMTLSELPLH TSAVVESVQD LHANDAIARR LRELGFVKGE EVRMVAKGPV DATA SEQUENCE GGEPLLVQVG FTRFALRISE AKRVVVDAAS QERRA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.583 177.584 -0.002 0.000 1.274 0 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 0 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 1 M N 2.181 121.782 119.600 0.001 0.000 2.217 1 M HA 0.484 4.964 4.480 -0.000 0.000 0.354 1 M C 0.540 176.841 176.300 0.002 0.000 1.225 1 M CA 0.479 55.780 55.300 0.002 0.000 1.137 1 M CB 0.746 33.350 32.600 0.005 0.000 1.576 1 M HN 1.054 nan 8.290 nan 0.000 0.461 2 T N 1.425 115.979 114.554 -0.000 0.000 2.940 2 T HA 0.316 4.666 4.350 -0.000 0.000 0.288 2 T C 0.503 175.205 174.700 0.004 0.000 1.045 2 T CA -1.090 61.008 62.100 -0.003 0.000 1.018 2 T CB 1.266 70.126 68.868 -0.015 0.000 1.151 2 T HN 0.699 nan 8.240 nan 0.000 0.529 3 L N 1.750 122.977 121.223 0.007 0.000 2.187 3 L HA -0.017 4.323 4.340 -0.000 0.000 0.213 3 L C 2.557 179.434 176.870 0.011 0.000 1.100 3 L CA 2.475 57.329 54.840 0.024 0.000 0.765 3 L CB -1.124 40.957 42.059 0.037 0.000 0.904 3 L HN 0.933 nan 8.230 nan 0.000 0.437 4 S N -1.440 114.257 115.700 -0.006 0.000 2.469 4 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 4 S C 1.388 175.986 174.600 -0.003 0.000 0.998 4 S CA 1.189 59.385 58.200 -0.008 0.000 0.957 4 S CB -0.559 62.632 63.200 -0.016 0.000 0.764 4 S HN 0.732 nan 8.310 nan 0.000 0.514 5 E N 0.172 120.372 120.200 0.000 0.000 2.498 5 E HA 0.298 4.647 4.350 -0.000 0.000 0.203 5 E C -0.480 176.122 176.600 0.004 0.000 1.013 5 E CA -0.433 55.968 56.400 0.001 0.000 0.927 5 E CB 0.197 29.898 29.700 0.001 0.000 1.012 5 E HN 0.326 nan 8.360 nan 0.000 0.482 6 L N 2.945 124.173 121.223 0.008 0.000 2.418 6 L HA 0.209 4.549 4.340 -0.000 0.000 0.274 6 L C -2.530 174.340 176.870 -0.000 0.000 1.135 6 L CA -2.071 52.776 54.840 0.010 0.000 0.870 6 L CB 0.312 42.384 42.059 0.021 0.000 1.154 6 L HN -0.214 nan 8.230 nan 0.000 0.462 7 P HA 0.089 nan 4.420 nan 0.000 0.269 7 P C -0.488 176.790 177.300 -0.037 0.000 1.215 7 P CA -0.347 62.746 63.100 -0.011 0.000 0.780 7 P CB 0.448 32.152 31.700 0.006 0.000 0.898 8 L N 3.057 124.229 121.223 -0.086 0.000 2.506 8 L HA -0.046 4.294 4.340 -0.000 0.000 0.281 8 L C 0.950 177.713 176.870 -0.179 0.000 1.228 8 L CA 0.216 54.912 54.840 -0.240 0.000 0.850 8 L CB -0.474 41.363 42.059 -0.370 0.000 1.110 8 L HN 0.654 nan 8.230 nan 0.000 0.496 9 H N -0.391 118.687 119.070 0.014 0.000 2.820 9 H HA -0.140 4.416 4.556 -0.000 0.000 0.295 9 H C -0.304 175.030 175.328 0.010 0.000 1.187 9 H CA 0.927 56.982 56.048 0.011 0.000 1.144 9 H CB -2.050 27.718 29.762 0.010 0.000 1.354 9 H HN 0.624 nan 8.280 nan 0.000 0.395 10 T N 0.574 115.170 114.554 0.069 0.000 2.886 10 T HA 0.520 4.870 4.350 -0.000 0.000 0.292 10 T C 0.284 175.003 174.700 0.032 0.000 1.012 10 T CA -0.219 61.911 62.100 0.050 0.000 0.982 10 T CB 2.600 71.489 68.868 0.036 0.000 1.018 10 T HN 0.372 nan 8.240 nan 0.000 0.451 11 S N 1.419 117.135 115.700 0.026 0.000 2.638 11 S HA 0.952 5.421 4.470 -0.000 0.000 0.298 11 S C -0.524 174.083 174.600 0.012 0.000 1.111 11 S CA -0.829 57.379 58.200 0.013 0.000 1.027 11 S CB 1.747 64.948 63.200 0.001 0.000 1.064 11 S HN 1.142 nan 8.310 nan 0.000 0.525 12 A N 1.029 123.855 122.820 0.010 0.000 2.606 12 A HA 0.680 5.000 4.320 -0.000 0.000 0.293 12 A C -1.117 176.473 177.584 0.009 0.000 1.082 12 A CA -0.779 51.265 52.037 0.012 0.000 0.685 12 A CB 1.159 20.172 19.000 0.021 0.000 1.284 12 A HN 0.945 nan 8.150 nan 0.000 0.408 13 V N 1.403 121.321 119.914 0.007 0.000 2.465 13 V HA 0.322 4.442 4.120 -0.000 0.000 0.279 13 V C 0.361 176.466 176.094 0.019 0.000 1.045 13 V CA -0.449 61.854 62.300 0.004 0.000 0.938 13 V CB 1.381 33.204 31.823 -0.001 0.000 0.986 13 V HN 0.648 nan 8.190 nan 0.000 0.467 14 V N 5.125 125.055 119.914 0.026 0.000 2.637 14 V HA 0.105 4.225 4.120 -0.000 0.000 0.296 14 V C 1.083 177.197 176.094 0.033 0.000 1.046 14 V CA 0.291 62.621 62.300 0.051 0.000 1.066 14 V CB 0.918 32.790 31.823 0.081 0.000 0.968 14 V HN 1.003 nan 8.190 nan 0.000 0.483 15 E N 1.957 122.176 120.200 0.032 0.000 2.206 15 E HA 0.148 4.498 4.350 -0.000 0.000 0.195 15 E C 0.495 177.107 176.600 0.020 0.000 0.935 15 E CA 0.875 57.287 56.400 0.020 0.000 0.875 15 E CB 0.812 30.520 29.700 0.013 0.000 0.841 15 E HN 0.867 nan 8.360 nan 0.000 0.477 16 S N -1.121 114.593 115.700 0.024 0.000 2.643 16 S HA 0.345 4.815 4.470 -0.000 0.000 0.266 16 S C -1.299 173.308 174.600 0.013 0.000 1.130 16 S CA -1.030 57.180 58.200 0.017 0.000 0.817 16 S CB 1.691 64.893 63.200 0.004 0.000 1.107 16 S HN -0.098 nan 8.310 nan 0.000 0.471 17 V N 2.256 122.169 119.914 -0.003 0.000 2.376 17 V HA 0.523 4.642 4.120 -0.000 0.000 0.287 17 V C -0.853 175.212 176.094 -0.048 0.000 1.015 17 V CA -0.495 61.784 62.300 -0.034 0.000 0.834 17 V CB 1.409 33.207 31.823 -0.042 0.000 1.001 17 V HN 0.793 nan 8.190 nan 0.000 0.428 18 Q N 2.377 122.142 119.800 -0.057 0.000 2.243 18 Q HA 0.372 4.712 4.340 -0.000 0.000 0.252 18 Q C -0.602 175.344 176.000 -0.089 0.000 0.909 18 Q CA -0.579 55.188 55.803 -0.060 0.000 0.922 18 Q CB 1.761 30.471 28.738 -0.047 0.000 1.215 18 Q HN 0.614 nan 8.270 nan 0.000 0.427 19 D N 1.905 122.249 120.400 -0.093 0.000 2.414 19 D HA -0.016 4.624 4.640 -0.000 0.000 0.242 19 D C 0.936 177.149 176.300 -0.145 0.000 1.129 19 D CA -0.123 53.791 54.000 -0.143 0.000 0.885 19 D CB 1.173 41.898 40.800 -0.125 0.000 1.198 19 D HN 0.342 nan 8.370 nan 0.000 0.437 20 L N 2.615 123.702 121.223 -0.227 0.000 2.307 20 L HA 0.041 4.381 4.340 -0.000 0.000 0.211 20 L C 0.197 177.026 176.870 -0.068 0.000 1.099 20 L CA 1.367 56.121 54.840 -0.144 0.000 0.816 20 L CB -0.087 41.891 42.059 -0.136 0.000 0.952 20 L HN 0.636 nan 8.230 nan 0.000 0.455 21 H N -3.390 115.665 119.070 -0.024 0.000 2.948 21 H HA 0.723 5.279 4.556 -0.000 0.000 0.315 21 H C -0.506 174.810 175.328 -0.019 0.000 1.360 21 H CA -1.032 55.004 56.048 -0.020 0.000 1.125 21 H CB 0.198 29.948 29.762 -0.019 0.000 1.844 21 H HN -0.061 nan 8.280 nan 0.000 0.529 22 A N 1.107 124.070 122.820 0.239 0.000 2.498 22 A HA 0.248 4.567 4.320 -0.000 0.000 0.239 22 A C 0.555 178.277 177.584 0.229 0.000 1.068 22 A CA 0.495 52.622 52.037 0.150 0.000 0.766 22 A CB -0.638 18.416 19.000 0.089 0.000 1.003 22 A HN 0.958 nan 8.150 nan 0.000 0.497 23 N N 0.568 119.325 118.700 0.096 0.000 2.681 23 N HA -0.147 4.593 4.740 -0.000 0.000 0.259 23 N C -0.789 174.786 175.510 0.109 0.000 1.066 23 N CA 0.986 54.085 53.050 0.082 0.000 0.717 23 N CB -0.613 37.924 38.487 0.084 0.000 0.885 23 N HN 0.806 nan 8.380 nan 0.000 0.547 24 D N 0.471 120.836 120.400 -0.058 0.000 2.422 24 D HA 0.403 5.043 4.640 -0.000 0.000 0.227 24 D C 1.210 177.453 176.300 -0.095 0.000 1.190 24 D CA 0.377 54.239 54.000 -0.230 0.000 0.905 24 D CB 0.661 41.215 40.800 -0.410 0.000 1.034 24 D HN 0.417 nan 8.370 nan 0.000 0.507 25 A N 4.527 127.338 122.820 -0.015 0.000 1.969 25 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 25 A C 2.235 179.786 177.584 -0.055 0.000 1.169 25 A CA 0.734 52.759 52.037 -0.020 0.000 0.635 25 A CB -0.280 18.727 19.000 0.010 0.000 0.810 25 A HN 0.719 nan 8.150 nan 0.000 0.445 26 I N -0.387 120.139 120.570 -0.073 0.000 2.202 26 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 26 I C 2.984 179.017 176.117 -0.141 0.000 1.091 26 I CA 1.007 62.244 61.300 -0.105 0.000 1.368 26 I CB -0.383 37.555 38.000 -0.104 0.000 1.058 26 I HN 0.351 nan 8.210 nan 0.000 0.410 27 A N 0.829 123.560 122.820 -0.149 0.000 1.902 27 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 27 A C 2.434 179.953 177.584 -0.109 0.000 1.181 27 A CA 1.867 53.816 52.037 -0.147 0.000 0.623 27 A CB -0.679 18.233 19.000 -0.146 0.000 0.818 27 A HN 0.352 nan 8.150 nan 0.000 0.443 28 R N -0.424 120.024 120.500 -0.086 0.000 2.073 28 R HA -0.140 4.199 4.340 -0.000 0.000 0.234 28 R C 2.392 178.660 176.300 -0.054 0.000 1.134 28 R CA 1.691 57.758 56.100 -0.056 0.000 0.952 28 R CB -0.239 30.037 30.300 -0.041 0.000 0.850 28 R HN 0.539 nan 8.270 nan 0.000 0.433 29 R N 0.171 120.627 120.500 -0.073 0.000 2.081 29 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 29 R C 2.400 178.639 176.300 -0.101 0.000 1.131 29 R CA 1.544 57.595 56.100 -0.082 0.000 0.960 29 R CB -0.390 29.850 30.300 -0.100 0.000 0.856 29 R HN 0.262 nan 8.270 nan 0.000 0.436 30 L N 0.265 121.400 121.223 -0.146 0.000 2.046 30 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 30 L C 2.567 179.478 176.870 0.068 0.000 1.077 30 L CA 1.440 56.184 54.840 -0.159 0.000 0.747 30 L CB -0.374 41.452 42.059 -0.387 0.000 0.896 30 L HN 0.171 nan 8.230 nan 0.000 0.432 31 R N -0.005 120.509 120.500 0.022 0.000 2.081 31 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 31 R C 2.110 178.448 176.300 0.063 0.000 1.131 31 R CA 1.274 57.412 56.100 0.063 0.000 0.960 31 R CB -0.305 30.006 30.300 0.020 0.000 0.856 31 R HN 0.434 nan 8.270 nan 0.000 0.436 32 E N 0.648 120.867 120.200 0.031 0.000 2.204 32 E HA -0.123 4.226 4.350 -0.000 0.000 0.195 32 E C 1.484 178.114 176.600 0.050 0.000 0.990 32 E CA 0.737 57.154 56.400 0.029 0.000 0.821 32 E CB 0.069 29.776 29.700 0.011 0.000 0.750 32 E HN 0.317 nan 8.360 nan 0.000 0.477 33 L N -0.802 120.462 121.223 0.069 0.000 2.612 33 L HA 0.162 4.502 4.340 -0.000 0.000 0.230 33 L C 1.318 178.262 176.870 0.124 0.000 1.140 33 L CA 0.372 55.274 54.840 0.105 0.000 0.896 33 L CB 0.393 42.439 42.059 -0.022 0.000 1.065 33 L HN 0.277 nan 8.230 nan 0.000 0.447 34 G N -0.785 108.061 108.800 0.076 0.000 2.211 34 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.201 34 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.201 34 G C 0.116 174.958 174.900 -0.096 0.000 0.997 34 G CA -0.689 44.394 45.100 -0.029 0.000 0.652 34 G HN 0.147 nan 8.290 nan 0.000 0.500 35 F N 2.207 122.159 119.950 0.004 0.000 2.651 35 F HA 0.484 5.011 4.527 -0.000 0.000 0.347 35 F C 0.997 176.789 175.800 -0.014 0.000 1.284 35 F CA 0.197 58.194 58.000 -0.006 0.000 1.175 35 F CB 0.485 39.468 39.000 -0.028 0.000 1.542 35 F HN 0.269 nan 8.300 nan 0.000 0.661 36 V N -0.613 119.350 119.914 0.082 0.000 2.914 36 V HA 0.471 4.591 4.120 -0.000 0.000 0.314 36 V C -0.122 175.990 176.094 0.030 0.000 1.084 36 V CA -1.831 60.501 62.300 0.053 0.000 0.963 36 V CB 1.687 33.526 31.823 0.027 0.000 1.025 36 V HN 0.361 nan 8.190 nan 0.000 0.432 37 K N 1.285 121.700 120.400 0.026 0.000 2.530 37 K HA 0.294 4.614 4.320 -0.000 0.000 0.280 37 K C 1.271 177.874 176.600 0.004 0.000 1.004 37 K CA 1.609 57.906 56.287 0.016 0.000 1.071 37 K CB -0.197 32.310 32.500 0.011 0.000 0.876 37 K HN 1.902 nan 8.250 nan 0.000 0.487 38 G N 2.649 111.449 108.800 0.000 0.000 2.241 38 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.244 38 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.244 38 G C -0.349 174.538 174.900 -0.022 0.000 0.998 38 G CA 0.013 45.107 45.100 -0.009 0.000 0.621 38 G HN 0.625 nan 8.290 nan 0.000 0.519 39 E N 1.071 121.253 120.200 -0.029 0.000 2.313 39 E HA 0.465 4.815 4.350 -0.000 0.000 0.272 39 E C 0.209 176.772 176.600 -0.062 0.000 1.038 39 E CA -0.512 55.853 56.400 -0.060 0.000 0.863 39 E CB 1.456 31.105 29.700 -0.086 0.000 1.060 39 E HN 0.595 nan 8.360 nan 0.000 0.402 40 E N 1.303 121.452 120.200 -0.084 0.000 2.313 40 E HA 0.317 4.667 4.350 -0.000 0.000 0.276 40 E C -1.180 175.362 176.600 -0.098 0.000 1.031 40 E CA -0.457 55.898 56.400 -0.074 0.000 0.857 40 E CB 1.259 30.912 29.700 -0.078 0.000 1.040 40 E HN 0.147 nan 8.360 nan 0.000 0.408 41 V N 5.137 125.021 119.914 -0.050 0.000 2.735 41 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 41 V C -1.277 174.819 176.094 0.003 0.000 1.061 41 V CA -0.615 61.664 62.300 -0.034 0.000 0.913 41 V CB 1.734 33.590 31.823 0.056 0.000 1.005 41 V HN 0.839 nan 8.190 nan 0.000 0.428 42 R N 4.593 125.096 120.500 0.006 0.000 2.744 42 R HA 0.723 5.063 4.340 -0.000 0.000 0.279 42 R C -1.092 175.226 176.300 0.031 0.000 0.977 42 R CA -0.973 55.137 56.100 0.017 0.000 0.906 42 R CB 1.850 32.154 30.300 0.005 0.000 1.197 42 R HN 0.638 nan 8.270 nan 0.000 0.463 43 M N 3.957 123.569 119.600 0.020 0.000 2.135 43 M HA 0.153 4.632 4.480 -0.000 0.000 0.345 43 M C -0.544 175.735 176.300 -0.034 0.000 1.340 43 M CA -0.247 55.053 55.300 0.001 0.000 1.162 43 M CB 1.366 33.956 32.600 -0.018 0.000 1.570 43 M HN 0.701 nan 8.290 nan 0.000 0.454 44 V N 3.867 123.771 119.914 -0.016 0.000 2.500 44 V HA 0.406 4.525 4.120 -0.000 0.000 0.243 44 V C 0.853 176.908 176.094 -0.065 0.000 1.039 44 V CA 1.107 63.395 62.300 -0.020 0.000 1.053 44 V CB -0.732 31.099 31.823 0.013 0.000 0.695 44 V HN 0.910 nan 8.190 nan 0.000 0.463 45 A N -0.801 121.989 122.820 -0.049 0.000 2.606 45 A HA 0.643 4.963 4.320 -0.000 0.000 0.293 45 A C -0.297 177.265 177.584 -0.037 0.000 1.082 45 A CA -0.392 51.613 52.037 -0.053 0.000 0.685 45 A CB 1.205 20.195 19.000 -0.016 0.000 1.284 45 A HN 0.332 nan 8.150 nan 0.000 0.408 46 K N 0.111 120.489 120.400 -0.037 0.000 6.419 46 K HA 0.168 4.487 4.320 -0.000 0.000 0.697 46 K C 0.186 176.773 176.600 -0.022 0.000 2.234 46 K CA 1.906 58.179 56.287 -0.023 0.000 1.630 46 K CB -1.106 31.390 32.500 -0.006 0.000 1.843 46 K HN 2.857 nan 8.250 nan 0.000 0.295 47 G N 3.655 112.440 108.800 -0.024 0.000 3.190 47 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 47 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 47 G C -2.568 172.316 174.900 -0.028 0.000 1.033 47 G CA -0.436 44.653 45.100 -0.019 0.000 0.797 47 G HN 0.571 nan 8.290 nan 0.000 0.567 48 P HA 0.510 nan 4.420 nan 0.000 0.272 48 P C 0.891 178.184 177.300 -0.012 0.000 1.230 48 P CA 0.925 64.018 63.100 -0.012 0.000 0.788 48 P CB 1.175 32.870 31.700 -0.008 0.000 0.949 49 V N -0.556 119.354 119.914 -0.007 0.000 3.708 49 V HA -0.163 3.957 4.120 -0.000 0.000 0.529 49 V C 1.672 177.762 176.094 -0.006 0.000 0.682 49 V CA 1.414 63.712 62.300 -0.004 0.000 2.088 49 V CB -2.276 29.546 31.823 -0.003 0.000 2.494 49 V HN 1.124 nan 8.190 nan 0.000 0.516 50 G N -0.367 108.432 108.800 -0.003 0.000 3.548 50 G HA2 0.264 4.224 3.960 -0.000 0.000 0.224 50 G HA3 0.264 4.224 3.960 -0.000 0.000 0.224 50 G C 1.760 176.659 174.900 -0.001 0.000 1.351 50 G CA 1.322 46.421 45.100 -0.002 0.000 0.905 50 G HN 3.322 nan 8.290 nan 0.000 0.561 51 G N -0.965 107.833 108.800 -0.003 0.000 2.225 51 G HA2 0.439 4.398 3.960 -0.000 0.000 0.203 51 G HA3 0.439 4.398 3.960 -0.000 0.000 0.203 51 G C -0.852 174.048 174.900 -0.000 0.000 1.335 51 G CA 0.534 45.633 45.100 -0.001 0.000 1.183 51 G HN 1.209 nan 8.290 nan 0.000 0.488 52 E N 0.251 120.452 120.200 0.002 0.000 2.392 52 E HA 0.610 4.960 4.350 -0.000 0.000 0.269 52 E C -2.615 173.989 176.600 0.008 0.000 0.924 52 E CA -1.589 54.814 56.400 0.005 0.000 0.784 52 E CB 2.356 32.059 29.700 0.004 0.000 1.292 52 E HN 0.365 nan 8.360 nan 0.000 0.447 53 P HA 0.186 nan 4.420 nan 0.000 0.276 53 P C -0.977 176.334 177.300 0.019 0.000 1.261 53 P CA -0.385 62.726 63.100 0.018 0.000 0.800 53 P CB 0.500 32.217 31.700 0.027 0.000 1.066 54 L N 1.271 122.508 121.223 0.023 0.000 2.265 54 L HA 0.302 4.642 4.340 -0.000 0.000 0.288 54 L C -0.015 176.885 176.870 0.050 0.000 1.058 54 L CA -0.815 54.041 54.840 0.026 0.000 0.809 54 L CB 0.475 42.547 42.059 0.023 0.000 1.179 54 L HN 0.218 nan 8.230 nan 0.000 0.429 55 L N 6.416 127.664 121.223 0.041 0.000 2.268 55 L HA 0.410 4.750 4.340 -0.000 0.000 0.289 55 L C -0.094 176.815 176.870 0.066 0.000 1.064 55 L CA -0.151 54.722 54.840 0.056 0.000 0.824 55 L CB 1.163 43.240 42.059 0.030 0.000 1.202 55 L HN 0.398 nan 8.230 nan 0.000 0.433 56 V N 2.739 122.727 119.914 0.123 0.000 2.769 56 V HA 0.676 4.796 4.120 -0.000 0.000 0.312 56 V C -0.695 175.473 176.094 0.122 0.000 1.058 56 V CA -0.677 61.711 62.300 0.146 0.000 0.952 56 V CB 1.737 33.706 31.823 0.244 0.000 1.019 56 V HN 0.863 nan 8.190 nan 0.000 0.445 57 Q N 2.159 121.993 119.800 0.056 0.000 2.337 57 Q HA 0.729 5.069 4.340 -0.000 0.000 0.270 57 Q C -1.428 174.509 176.000 -0.104 0.000 1.043 57 Q CA -0.806 54.975 55.803 -0.037 0.000 0.794 57 Q CB 2.290 31.001 28.738 -0.046 0.000 1.281 57 Q HN 1.189 nan 8.270 nan 0.000 0.446 58 V N 1.621 121.421 119.914 -0.189 0.000 2.483 58 V HA 0.890 5.010 4.120 -0.000 0.000 0.297 58 V C 0.630 176.564 176.094 -0.266 0.000 1.027 58 V CA 0.306 62.431 62.300 -0.292 0.000 0.855 58 V CB 0.432 31.942 31.823 -0.521 0.000 0.995 58 V HN 1.068 nan 8.190 nan 0.000 0.424 59 G N 4.258 112.860 108.800 -0.329 0.000 2.601 59 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.306 59 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.306 59 G C -0.100 174.414 174.900 -0.643 0.000 1.172 59 G CA 1.144 45.967 45.100 -0.462 0.000 0.966 59 G HN 1.124 nan 8.290 nan 0.000 0.542 60 F N 2.531 122.427 119.950 -0.090 0.000 2.775 60 F HA 0.448 4.975 4.527 -0.000 0.000 0.313 60 F C 0.861 176.579 175.800 -0.136 0.000 1.121 60 F CA 0.292 58.237 58.000 -0.091 0.000 1.206 60 F CB 1.101 40.062 39.000 -0.065 0.000 1.052 60 F HN 0.323 nan 8.300 nan 0.000 0.524 61 T N 1.462 115.964 114.554 -0.087 0.000 2.823 61 T HA 0.574 4.924 4.350 -0.000 0.000 0.279 61 T C 0.022 174.433 174.700 -0.482 0.000 0.998 61 T CA -0.594 61.335 62.100 -0.284 0.000 0.994 61 T CB 1.668 70.326 68.868 -0.350 0.000 0.960 61 T HN -0.008 nan 8.240 nan 0.000 0.448 62 R N 1.682 121.873 120.500 -0.514 0.000 2.514 62 R HA 0.644 4.984 4.340 -0.000 0.000 0.301 62 R C -1.259 174.717 176.300 -0.540 0.000 0.962 62 R CA -0.621 55.237 56.100 -0.403 0.000 0.882 62 R CB 1.212 31.420 30.300 -0.155 0.000 1.143 62 R HN 0.425 nan 8.270 nan 0.000 0.452 63 F N 0.446 120.454 119.950 0.096 0.000 2.546 63 F HA 0.557 5.084 4.527 -0.000 0.000 0.320 63 F C 0.109 175.954 175.800 0.074 0.000 1.076 63 F CA -1.120 56.942 58.000 0.102 0.000 0.928 63 F CB 1.979 41.083 39.000 0.173 0.000 1.189 63 F HN 0.494 nan 8.300 nan 0.000 0.465 64 A N 4.025 126.998 122.820 0.256 0.000 2.260 64 A HA 0.829 5.149 4.320 -0.000 0.000 0.314 64 A C -1.077 176.572 177.584 0.108 0.000 1.257 64 A CA -0.454 51.666 52.037 0.138 0.000 0.871 64 A CB 0.196 19.253 19.000 0.095 0.000 1.166 64 A HN 0.754 nan 8.150 nan 0.000 0.522 65 L N 2.587 123.853 121.223 0.071 0.000 2.381 65 L HA 0.559 4.899 4.340 -0.000 0.000 0.268 65 L C 0.356 177.228 176.870 0.003 0.000 0.997 65 L CA -0.795 54.056 54.840 0.018 0.000 0.818 65 L CB 2.072 44.125 42.059 -0.010 0.000 1.310 65 L HN 0.770 nan 8.230 nan 0.000 0.416 66 R N 1.109 121.600 120.500 -0.014 0.000 2.577 66 R HA 0.334 4.674 4.340 -0.000 0.000 0.269 66 R C 1.100 177.386 176.300 -0.022 0.000 1.084 66 R CA -0.458 55.635 56.100 -0.013 0.000 1.163 66 R CB 1.101 31.392 30.300 -0.015 0.000 1.100 66 R HN 0.587 nan 8.270 nan 0.000 0.547 67 I N 0.737 121.297 120.570 -0.017 0.000 2.264 67 I HA -0.338 3.832 4.170 -0.000 0.000 0.248 67 I C 2.426 178.524 176.117 -0.031 0.000 1.111 67 I CA 1.819 63.107 61.300 -0.020 0.000 1.382 67 I CB -0.336 37.656 38.000 -0.013 0.000 1.060 67 I HN 0.722 nan 8.210 nan 0.000 0.418 68 S N 0.324 116.007 115.700 -0.028 0.000 2.419 68 S HA -0.198 4.272 4.470 -0.000 0.000 0.233 68 S C 1.686 176.253 174.600 -0.056 0.000 1.016 68 S CA 1.234 59.414 58.200 -0.032 0.000 0.974 68 S CB -0.407 62.781 63.200 -0.019 0.000 0.786 68 S HN 0.545 nan 8.310 nan 0.000 0.492 69 E N 1.593 121.753 120.200 -0.068 0.000 2.086 69 E HA 0.191 4.540 4.350 -0.000 0.000 0.190 69 E C 2.415 178.928 176.600 -0.146 0.000 0.975 69 E CA 0.746 57.080 56.400 -0.111 0.000 0.813 69 E CB -0.353 29.280 29.700 -0.112 0.000 0.768 69 E HN 0.664 nan 8.360 nan 0.000 0.457 70 A N 1.677 124.429 122.820 -0.113 0.000 2.015 70 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 70 A C 2.014 179.543 177.584 -0.092 0.000 1.163 70 A CA 1.185 53.154 52.037 -0.114 0.000 0.646 70 A CB -0.322 18.645 19.000 -0.055 0.000 0.806 70 A HN 0.025 nan 8.150 nan 0.000 0.448 71 K N -0.263 120.094 120.400 -0.072 0.000 2.442 71 K HA -0.068 4.252 4.320 -0.000 0.000 0.198 71 K C 1.929 178.489 176.600 -0.068 0.000 1.044 71 K CA 0.863 57.117 56.287 -0.055 0.000 0.948 71 K CB -0.103 32.371 32.500 -0.042 0.000 0.762 71 K HN 0.469 nan 8.250 nan 0.000 0.472 72 R N -0.304 120.136 120.500 -0.100 0.000 2.193 72 R HA 0.040 4.380 4.340 -0.000 0.000 0.213 72 R C 0.026 176.265 176.300 -0.101 0.000 1.055 72 R CA 0.314 56.348 56.100 -0.110 0.000 0.995 72 R CB 0.347 30.558 30.300 -0.148 0.000 0.893 72 R HN -0.056 nan 8.270 nan 0.000 0.459 73 V N 2.558 122.406 119.914 -0.110 0.000 2.389 73 V HA 0.111 4.231 4.120 -0.000 0.000 0.264 73 V C 0.098 176.184 176.094 -0.014 0.000 1.049 73 V CA -0.371 61.890 62.300 -0.065 0.000 0.932 73 V CB 1.339 33.114 31.823 -0.080 0.000 1.011 73 V HN -0.108 nan 8.190 nan 0.000 0.475 74 V N 6.761 126.674 119.914 -0.001 0.000 2.461 74 V HA 0.432 4.552 4.120 -0.000 0.000 0.275 74 V C 0.226 176.334 176.094 0.024 0.000 1.047 74 V CA -0.268 62.036 62.300 0.006 0.000 0.955 74 V CB 1.464 33.287 31.823 -0.000 0.000 0.988 74 V HN 0.742 nan 8.190 nan 0.000 0.471 75 V N 1.068 120.996 119.914 0.023 0.000 2.919 75 V HA 0.652 4.772 4.120 -0.000 0.000 0.316 75 V C -0.384 175.720 176.094 0.017 0.000 1.077 75 V CA -0.947 61.370 62.300 0.028 0.000 0.977 75 V CB 2.074 33.918 31.823 0.035 0.000 1.039 75 V HN 0.719 nan 8.190 nan 0.000 0.441 76 D N 2.108 122.517 120.400 0.016 0.000 2.352 76 D HA 0.492 5.132 4.640 -0.000 0.000 0.245 76 D C 1.089 177.395 176.300 0.010 0.000 1.224 76 D CA 0.462 54.468 54.000 0.010 0.000 0.879 76 D CB 1.431 42.236 40.800 0.008 0.000 1.057 76 D HN 0.877 nan 8.370 nan 0.000 0.491 77 A N 4.077 126.902 122.820 0.009 0.000 1.948 77 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 77 A C 1.999 179.588 177.584 0.008 0.000 1.177 77 A CA 1.829 53.871 52.037 0.008 0.000 0.636 77 A CB -0.473 18.531 19.000 0.007 0.000 0.815 77 A HN 0.639 nan 8.150 nan 0.000 0.449 78 A N -0.123 122.700 122.820 0.006 0.000 2.235 78 A HA 0.161 4.481 4.320 -0.000 0.000 0.208 78 A C 2.084 179.671 177.584 0.005 0.000 1.172 78 A CA 1.468 53.508 52.037 0.005 0.000 0.786 78 A CB -0.579 18.424 19.000 0.004 0.000 0.804 78 A HN 0.944 nan 8.150 nan 0.000 0.479 79 S N -0.986 114.717 115.700 0.006 0.000 2.556 79 S HA 0.122 4.592 4.470 -0.000 0.000 0.216 79 S C 0.567 175.171 174.600 0.006 0.000 0.970 79 S CA -0.395 57.808 58.200 0.005 0.000 0.912 79 S CB -0.279 62.923 63.200 0.004 0.000 0.790 79 S HN 0.605 nan 8.310 nan 0.000 0.504 80 Q N 1.512 121.317 119.800 0.009 0.000 2.315 80 Q HA 0.228 4.568 4.340 -0.000 0.000 0.289 80 Q C -0.295 175.712 176.000 0.012 0.000 1.044 80 Q CA 0.658 56.468 55.803 0.012 0.000 0.920 80 Q CB 0.381 29.127 28.738 0.013 0.000 1.214 80 Q HN 0.596 nan 8.270 nan 0.000 0.392 81 E N 2.123 122.332 120.200 0.014 0.000 2.291 81 E HA 0.243 4.593 4.350 -0.000 0.000 0.276 81 E C -1.414 175.200 176.600 0.024 0.000 0.896 81 E CA -0.755 55.654 56.400 0.015 0.000 0.774 81 E CB 1.311 31.017 29.700 0.010 0.000 1.227 81 E HN 0.426 nan 8.360 nan 0.000 0.413 82 R N 3.025 123.541 120.500 0.027 0.000 2.401 82 R HA 0.190 4.530 4.340 -0.000 0.000 0.299 82 R C -0.254 176.067 176.300 0.034 0.000 1.064 82 R CA -0.246 55.878 56.100 0.041 0.000 1.000 82 R CB 0.507 30.829 30.300 0.037 0.000 0.973 82 R HN 0.358 nan 8.270 nan 0.000 0.438 83 R N 3.619 124.148 120.500 0.049 0.000 4.231 83 R HA 0.254 4.594 4.340 -0.000 0.000 0.250 83 R C -0.286 176.017 176.300 0.005 0.000 1.600 83 R CA -0.237 55.882 56.100 0.032 0.000 1.523 83 R CB 0.076 30.404 30.300 0.047 0.000 1.422 83 R HN 0.592 nan 8.270 nan 0.000 0.759 84 A N 0.000 122.813 122.820 -0.012 0.000 2.254 84 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 84 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 84 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486