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 2b2v_1_C DATA FIRST_RESID 13 DATA SEQUENCE FETIERFMDC RIGRKGATGA TTTIYAVEAD GDPNAGFEKN KEPGEIQYLI DATA SEQUENCE KWKGWSHIHN TWETEETLKQ QNVRGMKKLD NYKKK 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 13 F HA 0.000 nan 4.527 nan 0.000 0.279 13 F C 0.000 175.808 175.800 0.013 0.000 0.967 13 F CA 0.000 58.005 58.000 0.009 0.000 1.383 13 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 14 E N 0.057 120.402 120.200 0.243 0.000 7.527 14 E HA 0.107 4.456 4.350 -0.001 0.000 0.372 14 E C -1.011 175.742 176.600 0.255 0.000 0.613 14 E CA 0.705 57.201 56.400 0.160 0.000 1.157 14 E CB -0.682 28.980 29.700 -0.064 0.000 0.937 14 E HN 0.919 nan 8.360 nan 0.000 0.262 15 T N 4.674 119.444 114.554 0.360 0.000 2.841 15 T HA 0.574 4.924 4.350 -0.001 0.000 0.285 15 T C 0.044 174.963 174.700 0.364 0.000 0.991 15 T CA -0.907 61.378 62.100 0.309 0.000 0.966 15 T CB 0.379 69.350 68.868 0.172 0.000 0.962 15 T HN 0.390 nan 8.240 nan 0.000 0.438 16 I N 5.071 125.755 120.570 0.190 0.000 2.664 16 I HA 0.082 4.252 4.170 -0.001 0.000 0.284 16 I C 1.454 177.547 176.117 -0.040 0.000 1.154 16 I CA 0.607 61.842 61.300 -0.108 0.000 1.402 16 I CB 0.550 38.471 38.000 -0.131 0.000 1.395 16 I HN 0.907 nan 8.210 nan 0.000 0.545 17 E N 6.747 126.893 120.200 -0.090 0.000 2.276 17 E HA 0.091 4.440 4.350 -0.001 0.000 0.193 17 E C 0.578 177.141 176.600 -0.063 0.000 0.983 17 E CA 0.149 56.521 56.400 -0.047 0.000 0.861 17 E CB 0.775 30.455 29.700 -0.033 0.000 0.817 17 E HN 0.646 nan 8.360 nan 0.000 0.485 18 R N -0.569 119.842 120.500 -0.149 0.000 2.644 18 R HA 0.203 4.542 4.340 -0.001 0.000 0.257 18 R C -1.841 174.325 176.300 -0.223 0.000 1.082 18 R CA -0.554 55.495 56.100 -0.085 0.000 0.927 18 R CB 0.753 31.023 30.300 -0.049 0.000 1.258 18 R HN -0.023 nan 8.270 nan 0.000 0.459 19 F N 4.738 124.481 119.950 -0.345 0.000 2.421 19 F HA 0.183 4.710 4.527 -0.001 0.000 0.358 19 F C 1.460 177.020 175.800 -0.400 0.000 1.115 19 F CA -0.428 57.259 58.000 -0.522 0.000 1.160 19 F CB 1.146 39.608 39.000 -0.896 0.000 1.123 19 F HN 0.389 nan 8.300 nan 0.000 0.508 20 M N 0.762 120.198 119.600 -0.273 0.000 2.466 20 M HA 0.092 4.571 4.480 -0.001 0.000 0.265 20 M C 0.244 176.496 176.300 -0.080 0.000 1.122 20 M CA 1.030 56.246 55.300 -0.141 0.000 1.157 20 M CB -0.447 32.062 32.600 -0.152 0.000 1.352 20 M HN 0.481 nan 8.290 nan 0.000 0.464 21 D N -1.939 118.374 120.400 -0.144 0.000 2.838 21 D HA 0.401 5.040 4.640 -0.001 0.000 0.334 21 D C -1.655 174.749 176.300 0.172 0.000 1.315 21 D CA -0.271 53.755 54.000 0.044 0.000 0.917 21 D CB 2.604 43.409 40.800 0.009 0.000 1.435 21 D HN 0.180 nan 8.370 nan 0.000 0.517 22 C N 0.702 120.222 119.300 0.366 0.000 3.302 22 C HA 0.860 5.319 4.460 -0.001 0.000 0.347 22 C C -1.864 173.333 174.990 0.347 0.000 1.218 22 C CA -0.331 58.944 59.018 0.429 0.000 1.234 22 C CB 1.159 29.239 27.740 0.566 0.000 1.551 22 C HN 0.851 nan 8.230 nan 0.000 0.501 23 R N 2.920 123.535 120.500 0.191 0.000 2.728 23 R HA 0.720 5.059 4.340 -0.001 0.000 0.274 23 R C -2.241 173.971 176.300 -0.148 0.000 1.030 23 R CA -0.725 55.366 56.100 -0.014 0.000 0.876 23 R CB 0.754 30.929 30.300 -0.209 0.000 1.259 23 R HN 0.511 nan 8.270 nan 0.000 0.468 24 I N 1.452 121.911 120.570 -0.185 0.000 2.315 24 I HA 0.540 4.709 4.170 -0.001 0.000 0.291 24 I C 0.320 176.023 176.117 -0.690 0.000 1.006 24 I CA 0.377 61.506 61.300 -0.286 0.000 1.265 24 I CB 1.567 39.508 38.000 -0.098 0.000 1.387 24 I HN 0.772 nan 8.210 nan 0.000 0.475 25 G N 4.760 113.059 108.800 -0.835 0.000 2.605 25 G HA2 0.478 4.437 3.960 -0.001 0.000 0.296 25 G HA3 0.478 4.437 3.960 -0.001 0.000 0.296 25 G C -0.835 173.386 174.900 -1.132 0.000 1.304 25 G CA -1.103 43.227 45.100 -1.284 0.000 0.941 25 G HN 0.512 nan 8.290 nan 0.000 0.475 26 R N 0.767 120.732 120.500 -0.891 0.000 2.486 26 R HA -0.023 4.316 4.340 -0.001 0.000 0.304 26 R C 0.873 177.120 176.300 -0.089 0.000 0.913 26 R CA -0.276 55.810 56.100 -0.022 0.000 1.124 26 R CB 0.425 30.816 30.300 0.151 0.000 0.891 26 R HN 0.484 nan 8.270 nan 0.000 0.410 27 K N 4.571 124.968 120.400 -0.005 0.000 2.550 27 K HA -0.106 4.214 4.320 -0.001 0.000 0.280 27 K C 0.701 177.296 176.600 -0.007 0.000 0.987 27 K CA 1.348 57.629 56.287 -0.009 0.000 1.048 27 K CB 0.156 32.670 32.500 0.023 0.000 0.879 27 K HN 0.806 nan 8.250 nan 0.000 0.491 28 G N 2.081 110.874 108.800 -0.011 0.000 2.241 28 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.244 28 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.244 28 G C 0.496 175.386 174.900 -0.016 0.000 0.998 28 G CA 0.462 45.559 45.100 -0.005 0.000 0.621 28 G HN 1.244 nan 8.290 nan 0.000 0.519 29 A N 1.247 124.040 122.820 -0.046 0.000 3.074 29 A HA 0.620 4.939 4.320 -0.001 0.000 0.251 29 A C 1.050 178.611 177.584 -0.039 0.000 1.695 29 A CA 1.607 53.602 52.037 -0.070 0.000 1.343 29 A CB -0.886 18.027 19.000 -0.146 0.000 1.078 29 A HN 1.656 nan 8.150 nan 0.000 0.644 30 T N -3.901 110.663 114.554 0.016 0.000 2.742 30 T HA 0.806 5.155 4.350 -0.001 0.000 0.282 30 T C 0.687 175.428 174.700 0.069 0.000 1.025 30 T CA -0.041 62.108 62.100 0.081 0.000 1.020 30 T CB 1.007 69.928 68.868 0.088 0.000 1.317 30 T HN 1.962 nan 8.240 nan 0.000 0.538 31 G N 0.454 109.310 108.800 0.093 0.000 2.601 31 G HA2 0.089 4.049 3.960 -0.001 0.000 0.261 31 G HA3 0.089 4.049 3.960 -0.001 0.000 0.261 31 G C 1.180 176.090 174.900 0.016 0.000 1.289 31 G CA 0.715 45.846 45.100 0.050 0.000 0.920 31 G HN 1.839 nan 8.290 nan 0.000 0.571 32 A N -1.418 121.385 122.820 -0.029 0.000 1.997 32 A HA 0.002 4.322 4.320 -0.001 0.000 0.221 32 A C 2.603 180.145 177.584 -0.071 0.000 1.172 32 A CA 3.679 55.679 52.037 -0.062 0.000 0.645 32 A CB -1.180 17.785 19.000 -0.058 0.000 0.813 32 A HN 2.378 nan 8.150 nan 0.000 0.454 33 T N -2.966 111.565 114.554 -0.038 0.000 3.160 33 T HA 0.031 4.380 4.350 -0.001 0.000 0.257 33 T C 1.147 175.824 174.700 -0.038 0.000 1.147 33 T CA 1.448 63.524 62.100 -0.040 0.000 1.064 33 T CB -0.678 68.177 68.868 -0.022 0.000 0.949 33 T HN 0.634 nan 8.240 nan 0.000 0.526 34 T N -0.847 113.697 114.554 -0.016 0.000 3.044 34 T HA 0.184 4.533 4.350 -0.001 0.000 0.260 34 T C 0.849 175.542 174.700 -0.012 0.000 1.019 34 T CA -0.030 62.098 62.100 0.047 0.000 0.921 34 T CB -0.461 68.540 68.868 0.222 0.000 1.053 34 T HN 0.531 nan 8.240 nan 0.000 0.533 35 T N 1.074 115.506 114.554 -0.204 0.000 2.903 35 T HA 0.298 4.648 4.350 -0.001 0.000 0.314 35 T C 1.730 176.216 174.700 -0.357 0.000 1.078 35 T CA -0.511 61.333 62.100 -0.428 0.000 1.114 35 T CB 0.286 68.452 68.868 -1.170 0.000 0.987 35 T HN 0.287 nan 8.240 nan 0.000 0.548 36 I N 0.642 121.066 120.570 -0.243 0.000 2.264 36 I HA -0.182 3.987 4.170 -0.001 0.000 0.248 36 I C 2.345 178.416 176.117 -0.078 0.000 1.111 36 I CA 1.569 62.816 61.300 -0.089 0.000 1.382 36 I CB -1.058 36.949 38.000 0.012 0.000 1.060 36 I HN 0.842 nan 8.210 nan 0.000 0.418 37 Y N 1.423 121.709 120.300 -0.023 0.000 2.373 37 Y HA 0.234 4.784 4.550 -0.001 0.000 0.293 37 Y C 2.623 178.516 175.900 -0.011 0.000 1.129 37 Y CA 0.530 58.615 58.100 -0.025 0.000 1.226 37 Y CB -1.073 37.358 38.460 -0.048 0.000 1.000 37 Y HN 0.021 nan 8.280 nan 0.000 0.549 38 A N 0.916 123.604 122.820 -0.219 0.000 1.897 38 A HA -0.042 4.277 4.320 -0.001 0.000 0.215 38 A C 2.294 179.851 177.584 -0.046 0.000 1.181 38 A CA 1.615 53.597 52.037 -0.090 0.000 0.620 38 A CB -1.146 17.753 19.000 -0.169 0.000 0.821 38 A HN 0.316 nan 8.150 nan 0.000 0.443 39 V N 0.327 120.201 119.914 -0.066 0.000 2.261 39 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 39 V C 2.427 178.519 176.094 -0.002 0.000 1.047 39 V CA 2.323 64.607 62.300 -0.027 0.000 1.015 39 V CB -0.873 30.937 31.823 -0.020 0.000 0.642 39 V HN 0.638 nan 8.190 nan 0.000 0.446 40 E N 0.166 120.373 120.200 0.011 0.000 2.110 40 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 40 E C 2.270 178.889 176.600 0.032 0.000 0.988 40 E CA 1.309 57.725 56.400 0.027 0.000 0.804 40 E CB -0.317 29.409 29.700 0.043 0.000 0.745 40 E HN 0.614 nan 8.360 nan 0.000 0.458 41 A N 2.017 124.863 122.820 0.043 0.000 1.832 41 A HA -0.167 4.152 4.320 -0.001 0.000 0.214 41 A C 1.527 179.126 177.584 0.024 0.000 1.200 41 A CA 1.759 53.822 52.037 0.043 0.000 0.610 41 A CB -0.131 18.908 19.000 0.065 0.000 0.842 41 A HN 0.160 nan 8.150 nan 0.000 0.444 42 D N -1.472 118.938 120.400 0.015 0.000 2.479 42 D HA 0.410 5.049 4.640 -0.001 0.000 0.218 42 D C 0.705 177.006 176.300 0.001 0.000 1.177 42 D CA 0.805 54.810 54.000 0.008 0.000 0.830 42 D CB 0.390 41.194 40.800 0.007 0.000 1.014 42 D HN 0.756 nan 8.370 nan 0.000 0.503 43 G N 1.532 110.332 108.800 -0.001 0.000 2.570 43 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.686 43 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.686 43 G C -1.476 173.416 174.900 -0.013 0.000 1.257 43 G CA -0.968 44.129 45.100 -0.005 0.000 0.846 43 G HN 0.071 nan 8.290 nan 0.000 0.627 44 D N 0.899 121.289 120.400 -0.017 0.000 2.277 44 D HA 0.535 5.174 4.640 -0.001 0.000 0.249 44 D C -0.346 175.934 176.300 -0.033 0.000 1.134 44 D CA -2.015 51.967 54.000 -0.030 0.000 0.863 44 D CB 1.551 42.329 40.800 -0.036 0.000 1.143 44 D HN 0.111 nan 8.370 nan 0.000 0.458 45 P HA -0.032 nan 4.420 nan 0.000 0.237 45 P C 0.348 177.621 177.300 -0.045 0.000 1.178 45 P CA 0.377 63.456 63.100 -0.035 0.000 0.766 45 P CB 0.157 31.836 31.700 -0.035 0.000 0.876 46 N N 0.484 119.135 118.700 -0.082 0.000 2.597 46 N HA 0.204 4.944 4.740 -0.001 0.000 0.269 46 N C 0.250 175.751 175.510 -0.016 0.000 1.204 46 N CA -0.183 52.815 53.050 -0.086 0.000 0.947 46 N CB -0.013 38.337 38.487 -0.228 0.000 1.258 46 N HN -0.063 nan 8.380 nan 0.000 0.508 47 A N -0.239 122.581 122.820 -0.000 0.000 2.640 47 A HA 0.400 4.719 4.320 -0.001 0.000 0.282 47 A C 1.118 178.706 177.584 0.008 0.000 1.357 47 A CA -0.182 51.853 52.037 -0.004 0.000 0.946 47 A CB -0.050 18.944 19.000 -0.010 0.000 1.065 47 A HN 0.391 nan 8.150 nan 0.000 0.541 48 G N -1.480 107.338 108.800 0.030 0.000 4.189 48 G HA2 0.268 4.228 3.960 -0.001 0.000 0.220 48 G HA3 0.268 4.228 3.960 -0.001 0.000 0.220 48 G C -0.033 174.877 174.900 0.017 0.000 1.071 48 G CA -0.236 44.869 45.100 0.009 0.000 0.854 48 G HN 0.311 nan 8.290 nan 0.000 0.426 49 F N 3.213 123.120 119.950 -0.071 0.000 2.545 49 F HA 0.488 5.015 4.527 -0.001 0.000 0.348 49 F C 0.422 176.185 175.800 -0.063 0.000 1.163 49 F CA 0.040 57.996 58.000 -0.072 0.000 1.331 49 F CB 0.744 39.684 39.000 -0.099 0.000 1.138 49 F HN 0.351 nan 8.300 nan 0.000 0.602 50 E N 1.587 120.931 120.200 -1.427 0.000 2.401 50 E HA 0.356 4.705 4.350 -0.001 0.000 0.280 50 E C -0.837 175.105 176.600 -1.098 0.000 1.039 50 E CA -0.703 55.172 56.400 -0.876 0.000 0.814 50 E CB 1.017 30.499 29.700 -0.362 0.000 1.275 50 E HN 0.468 nan 8.360 nan 0.000 0.448 51 K N 1.446 121.599 120.400 -0.412 0.000 2.795 51 K HA -0.067 4.252 4.320 -0.001 0.000 0.223 51 K C 0.477 176.974 176.600 -0.172 0.000 0.965 51 K CA 1.364 57.549 56.287 -0.169 0.000 1.092 51 K CB -1.364 31.132 32.500 -0.006 0.000 0.900 51 K HN 0.520 nan 8.250 nan 0.000 0.483 52 N N -0.818 117.720 118.700 -0.271 0.000 2.365 52 N HA 0.074 4.813 4.740 -0.001 0.000 0.257 52 N C -0.434 174.972 175.510 -0.173 0.000 1.287 52 N CA -0.407 52.541 53.050 -0.170 0.000 0.882 52 N CB 0.162 38.568 38.487 -0.135 0.000 1.250 52 N HN 0.557 nan 8.380 nan 0.000 0.507 53 K N -0.792 119.477 120.400 -0.218 0.000 2.375 53 K HA 0.457 4.777 4.320 -0.001 0.000 0.249 53 K C -0.615 175.969 176.600 -0.026 0.000 0.942 53 K CA -0.633 55.580 56.287 -0.123 0.000 0.806 53 K CB 1.508 33.920 32.500 -0.147 0.000 1.227 53 K HN -0.318 nan 8.250 nan 0.000 0.430 54 E N 2.403 122.608 120.200 0.007 0.000 2.320 54 E HA 0.112 4.462 4.350 -0.001 0.000 0.234 54 E C -1.800 174.836 176.600 0.061 0.000 1.290 54 E CA -1.660 54.760 56.400 0.033 0.000 1.545 54 E CB 0.473 30.183 29.700 0.016 0.000 1.379 54 E HN 0.589 nan 8.360 nan 0.000 0.437 55 P HA 0.130 nan 4.420 nan 0.000 0.207 55 P C 0.622 178.004 177.300 0.136 0.000 1.060 55 P CA 0.140 63.309 63.100 0.115 0.000 1.006 55 P CB 0.137 31.922 31.700 0.142 0.000 0.832 56 G N 2.493 111.483 108.800 0.317 0.000 2.500 56 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.309 56 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.309 56 G C -0.163 174.763 174.900 0.042 0.000 0.236 56 G CA 0.547 45.808 45.100 0.269 0.000 1.128 56 G HN 0.427 nan 8.290 nan 0.000 0.495 57 E N 0.358 120.506 120.200 -0.087 0.000 2.405 57 E HA 0.642 4.991 4.350 -0.001 0.000 0.249 57 E C 0.172 176.691 176.600 -0.135 0.000 1.028 57 E CA -1.108 55.246 56.400 -0.077 0.000 0.897 57 E CB 1.329 30.988 29.700 -0.069 0.000 1.262 57 E HN 0.366 nan 8.360 nan 0.000 0.442 58 I N 1.279 121.776 120.570 -0.121 0.000 2.336 58 I HA 0.178 4.348 4.170 -0.001 0.000 0.292 58 I C -0.497 175.423 176.117 -0.329 0.000 0.991 58 I CA -0.160 61.011 61.300 -0.215 0.000 1.227 58 I CB 1.206 39.097 38.000 -0.182 0.000 1.366 58 I HN 0.237 nan 8.210 nan 0.000 0.466 59 Q N 5.401 125.004 119.800 -0.328 0.000 2.340 59 Q HA 0.497 4.837 4.340 -0.001 0.000 0.268 59 Q C -1.740 174.244 176.000 -0.027 0.000 1.031 59 Q CA -0.720 55.010 55.803 -0.122 0.000 0.804 59 Q CB 2.517 31.275 28.738 0.034 0.000 1.286 59 Q HN 0.428 nan 8.270 nan 0.000 0.448 60 Y N 1.286 121.731 120.300 0.241 0.000 2.335 60 Y HA 0.354 4.903 4.550 -0.001 0.000 0.338 60 Y C -0.400 175.267 175.900 -0.389 0.000 0.977 60 Y CA -1.152 56.953 58.100 0.010 0.000 1.114 60 Y CB 0.978 39.429 38.460 -0.015 0.000 1.182 60 Y HN 0.468 nan 8.280 nan 0.000 0.463 61 L N 6.394 127.182 121.223 -0.725 0.000 2.407 61 L HA 0.372 4.712 4.340 -0.001 0.000 0.282 61 L C -0.729 175.638 176.870 -0.838 0.000 1.110 61 L CA -0.634 53.465 54.840 -1.235 0.000 0.863 61 L CB -0.583 40.529 42.059 -1.579 0.000 1.207 61 L HN 0.474 nan 8.230 nan 0.000 0.454 62 I N 2.817 122.881 120.570 -0.843 0.000 2.412 62 I HA 0.426 4.596 4.170 -0.001 0.000 0.279 62 I C 0.096 175.549 176.117 -1.108 0.000 1.063 62 I CA -1.316 59.340 61.300 -1.074 0.000 1.193 62 I CB 0.508 37.679 38.000 -1.382 0.000 1.370 62 I HN 0.554 nan 8.210 nan 0.000 0.479 63 K N 4.956 124.914 120.400 -0.736 0.000 2.550 63 K HA 0.051 4.371 4.320 -0.001 0.000 0.280 63 K C -1.410 174.807 176.600 -0.638 0.000 0.987 63 K CA 0.713 56.654 56.287 -0.577 0.000 1.048 63 K CB 0.319 32.557 32.500 -0.437 0.000 0.879 63 K HN 0.617 nan 8.250 nan 0.000 0.491 64 W N 4.330 125.581 121.300 -0.081 0.000 2.573 64 W HA 0.314 4.973 4.660 -0.001 0.000 0.326 64 W C -0.205 176.345 176.519 0.052 0.000 1.049 64 W CA -0.999 56.355 57.345 0.016 0.000 1.220 64 W CB 0.971 30.506 29.460 0.126 0.000 1.373 64 W HN 0.446 nan 8.180 nan 0.000 0.507 65 K N 1.761 122.321 120.400 0.267 0.000 2.530 65 K HA 0.156 4.476 4.320 -0.001 0.000 0.280 65 K C 1.134 177.773 176.600 0.065 0.000 1.004 65 K CA 1.583 57.946 56.287 0.127 0.000 1.071 65 K CB 0.019 32.581 32.500 0.103 0.000 0.876 65 K HN 0.917 nan 8.250 nan 0.000 0.487 66 G N 3.462 112.213 108.800 -0.082 0.000 2.155 66 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.257 66 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.257 66 G C -0.825 173.700 174.900 -0.624 0.000 0.983 66 G CA 0.449 45.343 45.100 -0.342 0.000 0.676 66 G HN 0.681 nan 8.290 nan 0.000 0.528 67 W N 0.216 121.526 121.300 0.016 0.000 3.022 67 W HA 0.642 5.302 4.660 -0.001 0.000 0.335 67 W C 0.626 177.197 176.519 0.087 0.000 1.133 67 W CA -0.405 56.946 57.345 0.010 0.000 1.219 67 W CB 1.319 30.750 29.460 -0.049 0.000 1.409 67 W HN 0.432 nan 8.180 nan 0.000 0.507 68 S N -0.725 115.252 115.700 0.461 0.000 2.655 68 S HA 0.179 4.648 4.470 -0.001 0.000 0.265 68 S C 0.537 175.309 174.600 0.287 0.000 1.240 68 S CA -0.217 58.163 58.200 0.300 0.000 0.986 68 S CB 0.833 64.217 63.200 0.306 0.000 0.985 68 S HN 0.646 nan 8.310 nan 0.000 0.562 69 H N 0.511 119.693 119.070 0.186 0.000 2.421 69 H HA -0.029 4.527 4.556 -0.001 0.000 0.298 69 H C 1.813 177.203 175.328 0.104 0.000 1.087 69 H CA 1.888 58.006 56.048 0.118 0.000 1.330 69 H CB -0.447 29.349 29.762 0.056 0.000 1.388 69 H HN 0.666 nan 8.280 nan 0.000 0.526 70 I N -0.972 119.712 120.570 0.189 0.000 2.530 70 I HA -0.248 3.922 4.170 -0.001 0.000 0.257 70 I C 1.060 177.193 176.117 0.027 0.000 1.179 70 I CA 1.763 63.106 61.300 0.072 0.000 1.440 70 I CB -0.269 37.733 38.000 0.004 0.000 1.087 70 I HN 0.344 nan 8.210 nan 0.000 0.440 71 H N 1.596 120.809 119.070 0.240 0.000 2.539 71 H HA 0.235 4.791 4.556 -0.001 0.000 0.267 71 H C 0.014 175.421 175.328 0.131 0.000 0.982 71 H CA -0.212 55.945 56.048 0.182 0.000 1.146 71 H CB -0.330 29.503 29.762 0.118 0.000 1.382 71 H HN 0.445 nan 8.280 nan 0.000 0.577 72 N N 2.273 121.070 118.700 0.163 0.000 2.492 72 N HA 0.001 4.740 4.740 -0.001 0.000 0.260 72 N C 0.662 176.180 175.510 0.014 0.000 1.215 72 N CA 0.411 53.489 53.050 0.048 0.000 0.923 72 N CB 0.879 39.308 38.487 -0.098 0.000 1.092 72 N HN 0.268 nan 8.380 nan 0.000 0.448 73 T N -2.710 111.864 114.554 0.034 0.000 2.916 73 T HA 0.518 4.867 4.350 -0.001 0.000 0.292 73 T C -0.851 173.759 174.700 -0.149 0.000 1.055 73 T CA -0.887 61.235 62.100 0.036 0.000 1.009 73 T CB 0.767 69.772 68.868 0.230 0.000 1.118 73 T HN 0.352 nan 8.240 nan 0.000 0.497 74 W N 1.992 123.287 121.300 -0.008 0.000 2.358 74 W HA 0.479 5.139 4.660 -0.000 0.000 0.307 74 W C 0.725 177.245 176.519 0.002 0.000 1.203 74 W CA -0.318 57.005 57.345 -0.036 0.000 1.279 74 W CB 0.541 29.963 29.460 -0.063 0.000 1.264 74 W HN 0.637 nan 8.180 nan 0.000 0.474 75 E N 1.283 121.588 120.200 0.175 0.000 2.538 75 E HA 0.637 4.987 4.350 -0.001 0.000 0.232 75 E C -0.835 175.894 176.600 0.215 0.000 0.830 75 E CA -0.975 55.533 56.400 0.180 0.000 0.916 75 E CB 1.783 31.587 29.700 0.174 0.000 1.567 75 E HN 0.059 nan 8.360 nan 0.000 0.389 76 T N -0.009 114.682 114.554 0.228 0.000 2.932 76 T HA 0.130 4.480 4.350 -0.001 0.000 0.318 76 T C 0.534 175.394 174.700 0.268 0.000 1.265 76 T CA -0.530 61.721 62.100 0.252 0.000 1.036 76 T CB 1.864 70.812 68.868 0.134 0.000 1.209 76 T HN 0.441 nan 8.240 nan 0.000 0.484 77 E N 1.178 121.578 120.200 0.334 0.000 2.170 77 E HA -0.309 4.041 4.350 -0.001 0.000 0.229 77 E C 1.829 178.519 176.600 0.149 0.000 1.074 77 E CA 2.525 59.058 56.400 0.222 0.000 0.930 77 E CB 0.022 29.844 29.700 0.203 0.000 0.806 77 E HN 0.759 nan 8.360 nan 0.000 0.478 78 E N -0.388 119.887 120.200 0.125 0.000 2.097 78 E HA -0.254 4.095 4.350 -0.001 0.000 0.196 78 E C 2.098 178.752 176.600 0.089 0.000 1.000 78 E CA 2.215 58.670 56.400 0.091 0.000 0.804 78 E CB -0.207 29.537 29.700 0.073 0.000 0.740 78 E HN 0.472 nan 8.360 nan 0.000 0.454 79 T N -0.482 114.134 114.554 0.104 0.000 2.708 79 T HA -0.151 4.198 4.350 -0.001 0.000 0.266 79 T C 1.967 176.734 174.700 0.111 0.000 1.037 79 T CA 1.045 63.204 62.100 0.098 0.000 1.146 79 T CB -0.288 68.644 68.868 0.107 0.000 0.865 79 T HN 0.022 nan 8.240 nan 0.000 0.435 80 L N 1.535 122.844 121.223 0.143 0.000 1.921 80 L HA 0.048 4.387 4.340 -0.001 0.000 0.219 80 L C 2.626 179.565 176.870 0.114 0.000 1.081 80 L CA 1.614 56.548 54.840 0.157 0.000 0.771 80 L CB -1.394 40.757 42.059 0.152 0.000 0.888 80 L HN 0.319 nan 8.230 nan 0.000 0.433 81 K N -0.337 120.123 120.400 0.101 0.000 1.989 81 K HA -0.375 3.945 4.320 -0.001 0.000 0.230 81 K C 1.783 178.420 176.600 0.061 0.000 0.947 81 K CA 2.682 59.015 56.287 0.077 0.000 1.009 81 K CB -0.741 31.801 32.500 0.071 0.000 0.725 81 K HN 0.550 nan 8.250 nan 0.000 0.511 82 Q N 0.925 120.756 119.800 0.053 0.000 2.508 82 Q HA -0.165 4.174 4.340 -0.001 0.000 0.214 82 Q C 1.517 177.528 176.000 0.018 0.000 0.979 82 Q CA 1.588 57.410 55.803 0.032 0.000 0.911 82 Q CB -0.044 28.710 28.738 0.028 0.000 0.969 82 Q HN 0.424 nan 8.270 nan 0.000 0.504 83 Q N -0.362 119.454 119.800 0.027 0.000 2.376 83 Q HA 0.104 4.443 4.340 -0.001 0.000 0.206 83 Q C -0.169 175.837 176.000 0.010 0.000 0.921 83 Q CA 0.274 56.075 55.803 -0.002 0.000 0.911 83 Q CB 0.535 29.266 28.738 -0.011 0.000 1.032 83 Q HN 0.505 nan 8.270 nan 0.000 0.510 84 N N 0.118 118.846 118.700 0.047 0.000 2.818 84 N HA -0.128 4.611 4.740 -0.001 0.000 0.250 84 N C -0.149 175.416 175.510 0.092 0.000 1.108 84 N CA 0.867 53.954 53.050 0.062 0.000 0.745 84 N CB -2.134 36.379 38.487 0.044 0.000 1.104 84 N HN 0.228 nan 8.380 nan 0.000 0.557 85 V N -0.843 119.145 119.914 0.122 0.000 3.032 85 V HA 0.257 4.377 4.120 -0.001 0.000 0.307 85 V C 1.232 177.418 176.094 0.152 0.000 1.097 85 V CA -0.144 62.262 62.300 0.176 0.000 1.191 85 V CB 0.906 32.912 31.823 0.305 0.000 0.964 85 V HN 0.153 nan 8.190 nan 0.000 0.494 86 R N 2.690 123.280 120.500 0.151 0.000 2.549 86 R HA 0.681 5.021 4.340 -0.001 0.000 0.259 86 R C 1.118 177.490 176.300 0.120 0.000 1.095 86 R CA -0.240 55.928 56.100 0.114 0.000 1.148 86 R CB -0.116 30.239 30.300 0.091 0.000 1.181 86 R HN 1.815 nan 8.270 nan 0.000 0.571 87 G N -0.485 108.369 108.800 0.089 0.000 2.195 87 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.224 87 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.224 87 G C 0.909 175.864 174.900 0.092 0.000 0.990 87 G CA 0.194 45.346 45.100 0.085 0.000 0.639 87 G HN 0.367 nan 8.290 nan 0.000 0.514 88 M N 0.491 120.143 119.600 0.087 0.000 2.103 88 M HA -0.150 4.330 4.480 -0.001 0.000 0.255 88 M C 2.361 178.676 176.300 0.025 0.000 1.074 88 M CA 2.648 57.992 55.300 0.073 0.000 1.090 88 M CB -1.198 31.438 32.600 0.060 0.000 1.325 88 M HN 0.441 nan 8.290 nan 0.000 0.403 89 K N 1.076 121.484 120.400 0.013 0.000 2.066 89 K HA -0.236 4.083 4.320 -0.001 0.000 0.221 89 K C 1.738 178.302 176.600 -0.061 0.000 1.056 89 K CA 2.116 58.392 56.287 -0.017 0.000 0.950 89 K CB -0.432 32.065 32.500 -0.005 0.000 0.726 89 K HN 0.317 nan 8.250 nan 0.000 0.456 90 K N 0.418 120.794 120.400 -0.041 0.000 2.071 90 K HA -0.252 4.068 4.320 -0.001 0.000 0.217 90 K C 2.192 178.523 176.600 -0.448 0.000 1.054 90 K CA 2.040 58.254 56.287 -0.121 0.000 0.937 90 K CB -0.941 31.611 32.500 0.086 0.000 0.719 90 K HN 0.349 nan 8.250 nan 0.000 0.454 91 L N 1.749 122.721 121.223 -0.418 0.000 1.990 91 L HA -0.278 4.062 4.340 -0.001 0.000 0.213 91 L C 2.100 178.735 176.870 -0.392 0.000 1.072 91 L CA 1.851 56.318 54.840 -0.621 0.000 0.755 91 L CB -0.614 41.364 42.059 -0.135 0.000 0.889 91 L HN 0.298 nan 8.230 nan 0.000 0.432 92 D N -0.101 120.179 120.400 -0.201 0.000 2.154 92 D HA -0.243 4.397 4.640 -0.001 0.000 0.190 92 D C 1.780 177.991 176.300 -0.148 0.000 1.003 92 D CA 1.692 55.614 54.000 -0.131 0.000 0.849 92 D CB -0.416 40.337 40.800 -0.080 0.000 0.942 92 D HN 0.428 nan 8.370 nan 0.000 0.446 93 N N -0.285 118.315 118.700 -0.166 0.000 2.188 93 N HA -0.146 4.594 4.740 -0.001 0.000 0.184 93 N C 1.753 177.166 175.510 -0.161 0.000 1.018 93 N CA 0.474 53.441 53.050 -0.139 0.000 0.858 93 N CB -0.563 37.858 38.487 -0.109 0.000 0.989 93 N HN 0.326 nan 8.380 nan 0.000 0.426 94 Y N 1.524 121.563 120.300 -0.435 0.000 2.220 94 Y HA 0.063 4.613 4.550 -0.001 0.000 0.291 94 Y C 0.335 176.082 175.900 -0.255 0.000 1.129 94 Y CA 0.943 58.788 58.100 -0.426 0.000 1.161 94 Y CB -0.004 37.944 38.460 -0.852 0.000 0.997 94 Y HN -0.170 nan 8.280 nan 0.000 0.522 95 K N 2.611 122.895 120.400 -0.194 0.000 2.255 95 K HA -0.001 4.318 4.320 -0.001 0.000 0.269 95 K C -0.695 175.823 176.600 -0.137 0.000 1.158 95 K CA 0.681 56.899 56.287 -0.115 0.000 1.155 95 K CB -0.110 32.352 32.500 -0.062 0.000 0.889 95 K HN 0.042 nan 8.250 nan 0.000 0.440 96 K N 1.099 121.395 120.400 -0.173 0.000 2.675 96 K HA 0.553 4.873 4.320 -0.001 0.000 0.280 96 K C -1.467 175.041 176.600 -0.153 0.000 0.993 96 K CA -0.257 55.938 56.287 -0.152 0.000 0.863 96 K CB 1.578 33.976 32.500 -0.170 0.000 1.438 96 K HN 0.392 nan 8.250 nan 0.000 0.389 97 K N 0.000 120.340 120.400 -0.100 0.000 2.780 97 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 97 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 97 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 97 K HN 0.000 nan 8.250 nan 0.000 0.543