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 2hpe_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTLEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.214 177.300 -0.144 0.000 1.155 1 P CA 0.000 63.052 63.100 -0.080 0.000 0.800 1 P CB 0.000 31.656 31.700 -0.073 0.000 0.726 2 Q N 0.878 120.484 119.800 -0.323 0.000 2.304 2 Q HA 0.596 4.918 4.340 -0.030 0.000 0.270 2 Q C -1.592 174.070 176.000 -0.564 0.000 1.035 2 Q CA -0.540 55.093 55.803 -0.283 0.000 0.781 2 Q CB 1.378 30.045 28.738 -0.118 0.000 1.261 2 Q HN 0.337 nan 8.270 nan 0.000 0.444 3 F N 1.917 121.878 119.950 0.017 0.000 2.405 3 F HA 0.285 4.797 4.527 -0.025 0.000 0.355 3 F C 1.240 177.042 175.800 0.003 0.000 1.121 3 F CA -0.297 57.712 58.000 0.015 0.000 1.112 3 F CB 1.840 40.843 39.000 0.005 0.000 1.126 3 F HN 0.570 nan 8.300 nan 0.000 0.481 4 S N 2.675 118.431 115.700 0.094 0.000 2.446 4 S HA 0.094 4.546 4.470 -0.030 0.000 0.225 4 S C 1.232 175.762 174.600 -0.116 0.000 1.016 4 S CA 0.245 58.475 58.200 0.051 0.000 0.943 4 S CB -0.204 63.121 63.200 0.208 0.000 0.786 4 S HN 0.717 nan 8.310 nan 0.000 0.508 5 L N -2.178 119.039 121.223 -0.009 0.000 4.793 5 L HA -0.236 4.086 4.340 -0.030 0.000 0.404 5 L C 0.572 177.366 176.870 -0.128 0.000 1.022 5 L CA 0.281 55.069 54.840 -0.086 0.000 1.242 5 L CB -2.057 39.904 42.059 -0.164 0.000 2.049 5 L HN 0.414 nan 8.230 nan 0.000 0.637 6 W N 0.651 121.972 121.300 0.035 0.000 2.518 6 W HA 0.049 4.693 4.660 -0.027 0.000 0.273 6 W C 1.496 178.028 176.519 0.021 0.000 1.247 6 W CA 0.554 57.912 57.345 0.022 0.000 1.288 6 W CB 0.293 29.762 29.460 0.015 0.000 1.107 6 W HN -0.042 nan 8.180 nan 0.000 0.586 7 K N 0.378 120.919 120.400 0.234 0.000 2.395 7 K HA 0.367 4.669 4.320 -0.030 0.000 0.247 7 K C -0.304 176.352 176.600 0.094 0.000 0.973 7 K CA -1.172 55.198 56.287 0.139 0.000 0.828 7 K CB 1.523 34.097 32.500 0.124 0.000 1.272 7 K HN -0.198 nan 8.250 nan 0.000 0.439 8 R N 1.863 122.396 120.500 0.055 0.000 2.583 8 R HA -0.003 4.320 4.340 -0.030 0.000 0.274 8 R C -1.861 174.459 176.300 0.033 0.000 0.998 8 R CA -0.779 55.336 56.100 0.024 0.000 1.081 8 R CB -0.256 30.044 30.300 0.001 0.000 0.940 8 R HN 0.250 nan 8.270 nan 0.000 0.413 9 P HA 0.054 nan 4.420 nan 0.000 0.260 9 P C -0.910 176.311 177.300 -0.132 0.000 1.651 9 P CA 0.089 63.170 63.100 -0.033 0.000 1.139 9 P CB 0.473 32.074 31.700 -0.164 0.000 1.756 10 V N 4.903 124.786 119.914 -0.052 0.000 2.357 10 V HA 0.327 4.429 4.120 -0.030 0.000 0.284 10 V C 0.628 176.685 176.094 -0.063 0.000 1.018 10 V CA -0.660 61.587 62.300 -0.088 0.000 0.841 10 V CB 1.980 33.764 31.823 -0.064 0.000 0.991 10 V HN 0.372 nan 8.190 nan 0.000 0.437 11 V N 2.295 122.128 119.914 -0.135 0.000 3.046 11 V HA 0.754 4.856 4.120 -0.030 0.000 0.316 11 V C -0.075 175.925 176.094 -0.157 0.000 1.104 11 V CA -0.604 61.641 62.300 -0.092 0.000 1.006 11 V CB 2.245 34.022 31.823 -0.077 0.000 1.058 11 V HN 0.682 nan 8.190 nan 0.000 0.440 12 T N 2.597 117.078 114.554 -0.120 0.000 2.743 12 T HA 0.774 5.106 4.350 -0.030 0.000 0.293 12 T C 0.076 174.658 174.700 -0.197 0.000 0.945 12 T CA 0.305 62.281 62.100 -0.206 0.000 1.030 12 T CB 0.913 69.654 68.868 -0.211 0.000 0.912 12 T HN 1.363 nan 8.240 nan 0.000 0.483 13 A N 3.189 125.851 122.820 -0.264 0.000 2.330 13 A HA 0.811 5.113 4.320 -0.030 0.000 0.329 13 A C -1.458 175.987 177.584 -0.230 0.000 1.135 13 A CA -0.828 51.161 52.037 -0.079 0.000 0.817 13 A CB 0.879 19.845 19.000 -0.057 0.000 1.269 13 A HN 0.778 nan 8.150 nan 0.000 0.469 14 Y N 0.239 120.584 120.300 0.075 0.000 2.364 14 Y HA 0.569 5.098 4.550 -0.035 0.000 0.340 14 Y C -0.033 175.911 175.900 0.074 0.000 0.975 14 Y CA -0.579 57.553 58.100 0.054 0.000 1.089 14 Y CB 1.686 40.167 38.460 0.036 0.000 1.192 14 Y HN 0.416 nan 8.280 nan 0.000 0.454 15 I N 4.017 124.700 120.570 0.187 0.000 2.428 15 I HA 0.229 4.381 4.170 -0.030 0.000 0.279 15 I C -0.575 175.593 176.117 0.085 0.000 1.040 15 I CA -0.532 60.845 61.300 0.128 0.000 1.171 15 I CB 0.943 39.008 38.000 0.107 0.000 1.312 15 I HN 0.673 nan 8.210 nan 0.000 0.470 16 E N 4.485 124.733 120.200 0.079 0.000 2.358 16 E HA -0.214 4.118 4.350 -0.030 0.000 0.246 16 E C 0.976 177.611 176.600 0.058 0.000 1.127 16 E CA 1.017 57.445 56.400 0.047 0.000 0.726 16 E CB -1.406 28.302 29.700 0.014 0.000 1.272 16 E HN 1.177 nan 8.360 nan 0.000 0.390 17 G N -0.320 108.535 108.800 0.092 0.000 2.217 17 G HA2 -0.346 3.597 3.960 -0.030 0.000 0.246 17 G HA3 -0.346 3.597 3.960 -0.030 0.000 0.246 17 G C 0.157 175.180 174.900 0.204 0.000 0.990 17 G CA 0.476 45.631 45.100 0.092 0.000 0.627 17 G HN 0.318 nan 8.290 nan 0.000 0.522 18 Q N 1.611 121.531 119.800 0.200 0.000 2.314 18 Q HA 0.474 4.796 4.340 -0.030 0.000 0.259 18 Q C -2.555 173.498 176.000 0.089 0.000 0.951 18 Q CA -2.015 53.874 55.803 0.144 0.000 0.909 18 Q CB 2.388 31.161 28.738 0.058 0.000 1.236 18 Q HN 0.272 nan 8.270 nan 0.000 0.444 19 P HA 0.081 nan 4.420 nan 0.000 0.281 19 P C -0.880 176.283 177.300 -0.227 0.000 1.252 19 P CA -0.175 62.694 63.100 -0.384 0.000 0.778 19 P CB 0.981 32.489 31.700 -0.320 0.000 0.895 20 V N 0.184 119.928 119.914 -0.282 0.000 3.049 20 V HA 0.536 4.638 4.120 -0.030 0.000 0.309 20 V C -0.589 175.355 176.094 -0.249 0.000 1.148 20 V CA -1.013 61.164 62.300 -0.204 0.000 0.990 20 V CB 2.578 34.311 31.823 -0.150 0.000 1.039 20 V HN 0.330 nan 8.190 nan 0.000 0.430 21 E N 2.544 122.622 120.200 -0.202 0.000 2.200 21 E HA 0.563 4.895 4.350 -0.030 0.000 0.283 21 E C -0.520 175.928 176.600 -0.254 0.000 1.015 21 E CA -0.369 55.908 56.400 -0.206 0.000 0.819 21 E CB 2.128 31.744 29.700 -0.139 0.000 1.081 21 E HN 1.000 nan 8.360 nan 0.000 0.397 22 V N 0.580 120.282 119.914 -0.353 0.000 2.735 22 V HA 0.449 4.552 4.120 -0.030 0.000 0.310 22 V C -0.529 175.368 176.094 -0.328 0.000 1.061 22 V CA -1.298 60.735 62.300 -0.445 0.000 0.913 22 V CB 1.725 32.963 31.823 -0.975 0.000 1.005 22 V HN 0.437 nan 8.190 nan 0.000 0.428 23 L N 4.632 125.719 121.223 -0.227 0.000 2.319 23 L HA 0.497 4.819 4.340 -0.030 0.000 0.280 23 L C -0.138 176.637 176.870 -0.158 0.000 1.099 23 L CA -0.175 54.567 54.840 -0.164 0.000 0.828 23 L CB 0.589 42.588 42.059 -0.100 0.000 1.150 23 L HN 0.705 nan 8.230 nan 0.000 0.442 24 L N 5.146 126.264 121.223 -0.175 0.000 2.385 24 L HA 0.251 4.573 4.340 -0.030 0.000 0.281 24 L C -0.243 176.580 176.870 -0.078 0.000 1.106 24 L CA -0.019 54.746 54.840 -0.125 0.000 0.856 24 L CB 0.274 42.175 42.059 -0.263 0.000 1.186 24 L HN 0.566 nan 8.230 nan 0.000 0.453 25 D N 2.210 122.598 120.400 -0.021 0.000 2.438 25 D HA 0.086 4.708 4.640 -0.030 0.000 0.257 25 D C 1.165 177.461 176.300 -0.007 0.000 1.148 25 D CA -0.375 53.616 54.000 -0.015 0.000 0.902 25 D CB 1.344 42.142 40.800 -0.002 0.000 1.062 25 D HN 0.579 nan 8.370 nan 0.000 0.518 26 T N -0.352 114.191 114.554 -0.017 0.000 3.163 26 T HA 0.075 4.408 4.350 -0.030 0.000 0.260 26 T C 1.394 176.087 174.700 -0.011 0.000 1.156 26 T CA 0.464 62.557 62.100 -0.012 0.000 1.072 26 T CB 0.163 69.022 68.868 -0.015 0.000 0.937 26 T HN 0.284 nan 8.240 nan 0.000 0.528 27 G N 0.095 108.887 108.800 -0.013 0.000 3.453 27 G HA2 0.584 4.526 3.960 -0.030 0.000 0.263 27 G HA3 0.584 4.526 3.960 -0.030 0.000 0.263 27 G C 0.211 175.105 174.900 -0.010 0.000 1.060 27 G CA -0.058 45.034 45.100 -0.014 0.000 0.793 27 G HN 0.740 nan 8.290 nan 0.000 0.532 28 A N 0.284 123.102 122.820 -0.003 0.000 2.287 28 A HA 0.557 4.859 4.320 -0.030 0.000 0.317 28 A C 0.624 178.211 177.584 0.005 0.000 1.220 28 A CA -0.453 51.586 52.037 0.003 0.000 0.835 28 A CB 1.003 20.012 19.000 0.015 0.000 1.180 28 A HN 0.014 nan 8.150 nan 0.000 0.500 29 D N 0.968 121.370 120.400 0.004 0.000 2.117 29 D HA -0.070 4.552 4.640 -0.030 0.000 0.197 29 D C 0.165 176.468 176.300 0.004 0.000 0.987 29 D CA 1.632 55.634 54.000 0.003 0.000 0.829 29 D CB 0.295 41.098 40.800 0.006 0.000 0.961 29 D HN 0.634 nan 8.370 nan 0.000 0.460 30 D N -0.851 119.556 120.400 0.011 0.000 2.506 30 D HA 0.370 4.993 4.640 -0.030 0.000 0.254 30 D C -0.513 175.804 176.300 0.029 0.000 1.089 30 D CA -0.418 53.591 54.000 0.014 0.000 1.050 30 D CB 1.573 42.387 40.800 0.023 0.000 1.221 30 D HN -0.242 nan 8.370 nan 0.000 0.589 31 S N -0.016 115.703 115.700 0.033 0.000 2.519 31 S HA 0.626 5.078 4.470 -0.030 0.000 0.309 31 S C -0.133 174.526 174.600 0.099 0.000 1.100 31 S CA -0.665 57.586 58.200 0.084 0.000 1.059 31 S CB 0.864 64.072 63.200 0.013 0.000 1.008 31 S HN 0.229 nan 8.310 nan 0.000 0.478 32 I N 2.762 123.403 120.570 0.118 0.000 2.466 32 I HA 0.619 4.771 4.170 -0.030 0.000 0.289 32 I C -0.668 175.503 176.117 0.089 0.000 1.026 32 I CA -1.211 60.142 61.300 0.090 0.000 1.078 32 I CB 1.945 39.980 38.000 0.057 0.000 1.249 32 I HN 0.454 nan 8.210 nan 0.000 0.429 33 V N 2.535 122.495 119.914 0.077 0.000 2.638 33 V HA 0.954 5.056 4.120 -0.030 0.000 0.306 33 V C -0.185 175.923 176.094 0.023 0.000 1.052 33 V CA -0.423 61.905 62.300 0.046 0.000 0.885 33 V CB 1.515 33.376 31.823 0.063 0.000 0.999 33 V HN 0.846 nan 8.190 nan 0.000 0.424 34 A N 3.390 126.212 122.820 0.003 0.000 2.279 34 A HA 0.804 5.106 4.320 -0.030 0.000 0.303 34 A C 1.291 178.867 177.584 -0.013 0.000 1.108 34 A CA -0.037 51.998 52.037 -0.003 0.000 0.830 34 A CB 0.582 19.577 19.000 -0.008 0.000 1.106 34 A HN 2.840 nan 8.150 nan 0.000 0.493 35 G N -0.085 108.707 108.800 -0.014 0.000 2.283 35 G HA2 -0.171 3.771 3.960 -0.030 0.000 0.280 35 G HA3 -0.171 3.771 3.960 -0.030 0.000 0.280 35 G C -0.031 174.855 174.900 -0.024 0.000 1.029 35 G CA 0.607 45.696 45.100 -0.019 0.000 0.840 35 G HN 0.607 nan 8.290 nan 0.000 0.505 36 I N -0.466 120.086 120.570 -0.030 0.000 2.648 36 I HA 0.513 4.665 4.170 -0.030 0.000 0.304 36 I C 0.201 176.278 176.117 -0.066 0.000 1.009 36 I CA -0.704 60.567 61.300 -0.048 0.000 1.114 36 I CB 1.841 39.807 38.000 -0.058 0.000 1.293 36 I HN 0.124 nan 8.210 nan 0.000 0.449 37 E N 4.580 124.733 120.200 -0.079 0.000 2.224 37 E HA 0.418 4.750 4.350 -0.030 0.000 0.265 37 E C -0.229 176.277 176.600 -0.157 0.000 0.878 37 E CA -0.378 55.965 56.400 -0.094 0.000 0.759 37 E CB 2.694 32.372 29.700 -0.037 0.000 1.164 37 E HN 0.464 nan 8.360 nan 0.000 0.414 38 L N 1.511 122.556 121.223 -0.297 0.000 2.878 38 L HA 0.349 4.672 4.340 -0.030 0.000 0.253 38 L C 0.934 177.683 176.870 -0.201 0.000 1.135 38 L CA 0.175 54.742 54.840 -0.454 0.000 0.943 38 L CB 0.612 42.069 42.059 -1.004 0.000 1.307 38 L HN 0.825 nan 8.230 nan 0.000 0.545 39 G N 1.045 109.856 108.800 0.019 0.000 2.358 39 G HA2 -0.256 3.686 3.960 -0.030 0.000 0.198 39 G HA3 -0.256 3.686 3.960 -0.030 0.000 0.198 39 G C -0.178 175.001 174.900 0.464 0.000 1.220 39 G CA 0.117 45.341 45.100 0.206 0.000 1.187 39 G HN 0.045 nan 8.290 nan 0.000 0.544 40 N N 0.398 119.325 118.700 0.378 0.000 2.166 40 N HA 0.060 4.782 4.740 -0.030 0.000 0.213 40 N C 0.452 176.005 175.510 0.072 0.000 1.222 40 N CA 0.408 53.639 53.050 0.302 0.000 0.900 40 N CB 0.154 38.726 38.487 0.141 0.000 1.055 40 N HN 0.465 nan 8.380 nan 0.000 0.515 41 N N 1.166 119.961 118.700 0.157 0.000 3.178 41 N HA 0.029 4.752 4.740 -0.030 0.000 0.300 41 N C -1.191 174.279 175.510 -0.067 0.000 1.242 41 N CA -0.062 52.993 53.050 0.007 0.000 1.192 41 N CB -0.016 38.520 38.487 0.081 0.000 1.463 41 N HN 0.270 nan 8.380 nan 0.000 0.539 42 Y N -1.751 118.421 120.300 -0.212 0.000 2.562 42 Y HA 0.640 5.171 4.550 -0.032 0.000 0.343 42 Y C -0.568 175.157 175.900 -0.292 0.000 1.025 42 Y CA -1.337 56.444 58.100 -0.531 0.000 1.082 42 Y CB 0.762 38.797 38.460 -0.708 0.000 1.264 42 Y HN -0.143 nan 8.280 nan 0.000 0.478 43 S N 2.925 118.609 115.700 -0.027 0.000 2.482 43 S HA 0.559 5.011 4.470 -0.030 0.000 0.303 43 S C -3.030 171.612 174.600 0.071 0.000 1.091 43 S CA -1.590 56.631 58.200 0.035 0.000 1.057 43 S CB 1.653 64.841 63.200 -0.019 0.000 1.031 43 S HN 0.530 nan 8.310 nan 0.000 0.485 44 P HA 0.318 nan 4.420 nan 0.000 0.281 44 P C -0.973 176.336 177.300 0.014 0.000 1.252 44 P CA -0.472 62.656 63.100 0.047 0.000 0.778 44 P CB 0.620 32.358 31.700 0.062 0.000 0.895 45 K N 2.889 123.291 120.400 0.003 0.000 2.340 45 K HA 0.592 4.894 4.320 -0.030 0.000 0.244 45 K C -0.172 176.440 176.600 0.019 0.000 0.973 45 K CA -1.033 55.261 56.287 0.011 0.000 0.828 45 K CB 2.153 34.662 32.500 0.016 0.000 1.226 45 K HN 0.428 nan 8.250 nan 0.000 0.437 46 I N 1.405 121.993 120.570 0.030 0.000 2.378 46 I HA 0.266 4.418 4.170 -0.030 0.000 0.291 46 I C -0.635 175.552 176.117 0.116 0.000 0.992 46 I CA -0.998 60.338 61.300 0.060 0.000 1.154 46 I CB 1.885 39.892 38.000 0.012 0.000 1.315 46 I HN 0.049 nan 8.210 nan 0.000 0.448 47 V N 5.536 125.541 119.914 0.153 0.000 2.483 47 V HA 0.601 4.703 4.120 -0.030 0.000 0.297 47 V C 0.316 176.499 176.094 0.149 0.000 1.027 47 V CA -0.349 62.026 62.300 0.126 0.000 0.855 47 V CB 1.905 33.770 31.823 0.071 0.000 0.995 47 V HN 0.850 nan 8.190 nan 0.000 0.424 48 G N 3.554 112.414 108.800 0.101 0.000 2.390 48 G HA2 0.604 4.546 3.960 -0.030 0.000 0.270 48 G HA3 0.604 4.546 3.960 -0.030 0.000 0.270 48 G C 0.220 175.028 174.900 -0.153 0.000 1.211 48 G CA 0.430 45.451 45.100 -0.132 0.000 0.842 48 G HN 1.074 nan 8.290 nan 0.000 0.519 49 G N 0.148 108.808 108.800 -0.233 0.000 3.212 49 G HA2 0.416 4.359 3.960 -0.030 0.000 0.188 49 G HA3 0.416 4.359 3.960 -0.030 0.000 0.188 49 G C 0.622 175.420 174.900 -0.171 0.000 1.254 49 G CA -0.409 44.602 45.100 -0.148 0.000 0.957 49 G HN 0.476 nan 8.290 nan 0.000 0.596 50 I N 0.425 120.925 120.570 -0.116 0.000 2.703 50 I HA 0.134 4.286 4.170 -0.030 0.000 0.259 50 I C 2.268 178.325 176.117 -0.100 0.000 1.151 50 I CA 1.520 62.761 61.300 -0.097 0.000 1.470 50 I CB -0.142 37.820 38.000 -0.063 0.000 1.112 50 I HN 0.511 nan 8.210 nan 0.000 0.437 51 G N 0.009 108.751 108.800 -0.096 0.000 2.744 51 G HA2 0.412 4.354 3.960 -0.030 0.000 0.211 51 G HA3 0.412 4.354 3.960 -0.030 0.000 0.211 51 G C 0.719 175.564 174.900 -0.091 0.000 1.146 51 G CA 0.657 45.712 45.100 -0.075 0.000 0.787 51 G HN 0.595 nan 8.290 nan 0.000 0.534 52 G N -1.124 107.572 108.800 -0.172 0.000 2.351 52 G HA2 0.385 4.327 3.960 -0.030 0.000 0.279 52 G HA3 0.385 4.327 3.960 -0.030 0.000 0.279 52 G C -1.688 173.013 174.900 -0.332 0.000 1.297 52 G CA -1.051 43.941 45.100 -0.180 0.000 0.886 52 G HN 0.130 nan 8.290 nan 0.000 0.493 53 F N 0.392 120.341 119.950 -0.001 0.000 2.522 53 F HA 0.794 5.302 4.527 -0.031 0.000 0.324 53 F C 0.687 176.486 175.800 -0.002 0.000 1.077 53 F CA -0.999 57.000 58.000 -0.001 0.000 0.944 53 F CB 2.007 41.007 39.000 -0.001 0.000 1.175 53 F HN 0.591 nan 8.300 nan 0.000 0.468 54 I N -0.461 120.229 120.570 0.201 0.000 2.603 54 I HA 0.569 4.721 4.170 -0.030 0.000 0.300 54 I C -0.874 175.299 176.117 0.094 0.000 1.017 54 I CA -0.901 60.464 61.300 0.109 0.000 1.098 54 I CB 1.879 39.917 38.000 0.064 0.000 1.279 54 I HN 0.389 nan 8.210 nan 0.000 0.437 55 N N 4.062 122.792 118.700 0.051 0.000 2.444 55 N HA 0.323 5.046 4.740 -0.030 0.000 0.271 55 N C -0.256 175.262 175.510 0.013 0.000 1.069 55 N CA -0.077 52.987 53.050 0.024 0.000 0.965 55 N CB 1.837 40.327 38.487 0.005 0.000 1.092 55 N HN 0.892 nan 8.380 nan 0.000 0.476 56 T N -1.012 113.548 114.554 0.010 0.000 2.883 56 T HA 0.647 4.979 4.350 -0.030 0.000 0.284 56 T C -0.236 174.440 174.700 -0.040 0.000 1.041 56 T CA -0.851 61.250 62.100 0.001 0.000 1.007 56 T CB 0.999 69.884 68.868 0.028 0.000 1.220 56 T HN 0.198 nan 8.240 nan 0.000 0.552 57 L N 1.088 122.281 121.223 -0.050 0.000 2.325 57 L HA 0.531 4.854 4.340 -0.030 0.000 0.281 57 L C 0.155 176.959 176.870 -0.110 0.000 1.004 57 L CA -0.785 53.962 54.840 -0.156 0.000 0.823 57 L CB 1.684 43.559 42.059 -0.306 0.000 1.236 57 L HN 0.793 nan 8.230 nan 0.000 0.415 58 E N 2.671 122.773 120.200 -0.162 0.000 2.249 58 E HA 0.355 4.688 4.350 -0.030 0.000 0.280 58 E C -1.717 174.701 176.600 -0.304 0.000 1.016 58 E CA -0.540 55.803 56.400 -0.095 0.000 0.830 58 E CB 1.074 30.743 29.700 -0.051 0.000 1.081 58 E HN 0.352 nan 8.360 nan 0.000 0.395 59 Y N 2.594 122.931 120.300 0.061 0.000 2.376 59 Y HA 0.328 4.857 4.550 -0.034 0.000 0.340 59 Y C 0.128 176.047 175.900 0.031 0.000 0.965 59 Y CA -1.051 57.085 58.100 0.060 0.000 1.078 59 Y CB 1.438 39.933 38.460 0.058 0.000 1.193 59 Y HN 0.212 nan 8.280 nan 0.000 0.452 60 K N 1.771 122.253 120.400 0.137 0.000 2.130 60 K HA 0.220 4.522 4.320 -0.030 0.000 0.268 60 K C 0.125 176.771 176.600 0.077 0.000 0.983 60 K CA -0.618 55.715 56.287 0.077 0.000 0.893 60 K CB 1.162 33.685 32.500 0.039 0.000 1.066 60 K HN 0.784 nan 8.250 nan 0.000 0.450 61 N N -0.034 118.693 118.700 0.045 0.000 2.815 61 N HA -0.165 4.557 4.740 -0.030 0.000 0.249 61 N C -1.113 174.417 175.510 0.033 0.000 1.114 61 N CA 0.392 53.460 53.050 0.030 0.000 0.717 61 N CB -1.204 37.301 38.487 0.030 0.000 1.074 61 N HN 0.296 nan 8.380 nan 0.000 0.555 62 V N 0.770 120.705 119.914 0.035 0.000 2.715 62 V HA 0.097 4.199 4.120 -0.030 0.000 0.299 62 V C 1.060 177.160 176.094 0.010 0.000 1.054 62 V CA -0.151 62.164 62.300 0.026 0.000 1.077 62 V CB 1.429 33.268 31.823 0.027 0.000 0.972 62 V HN 0.255 nan 8.190 nan 0.000 0.484 63 E N 4.070 124.279 120.200 0.016 0.000 2.194 63 E HA 0.462 4.794 4.350 -0.030 0.000 0.284 63 E C -1.233 175.388 176.600 0.035 0.000 1.035 63 E CA -0.370 56.041 56.400 0.019 0.000 0.836 63 E CB 0.734 30.446 29.700 0.021 0.000 1.070 63 E HN 0.546 nan 8.360 nan 0.000 0.401 64 I N 3.589 124.178 120.570 0.032 0.000 2.582 64 I HA 0.221 4.373 4.170 -0.030 0.000 0.292 64 I C -0.470 175.704 176.117 0.095 0.000 1.066 64 I CA -0.610 60.735 61.300 0.074 0.000 1.053 64 I CB 2.148 40.159 38.000 0.017 0.000 1.241 64 I HN 0.493 nan 8.210 nan 0.000 0.421 65 E N 5.744 126.043 120.200 0.164 0.000 2.129 65 E HA 0.687 5.019 4.350 -0.030 0.000 0.268 65 E C -1.740 175.009 176.600 0.247 0.000 0.900 65 E CA -0.570 55.933 56.400 0.172 0.000 0.755 65 E CB 1.907 31.696 29.700 0.149 0.000 1.117 65 E HN 0.434 nan 8.360 nan 0.000 0.410 66 V N 6.242 126.276 119.914 0.200 0.000 2.891 66 V HA 0.270 4.372 4.120 -0.030 0.000 0.304 66 V C -0.199 175.992 176.094 0.162 0.000 1.171 66 V CA -0.564 61.863 62.300 0.211 0.000 0.943 66 V CB 1.434 33.432 31.823 0.292 0.000 1.037 66 V HN 0.994 nan 8.190 nan 0.000 0.427 67 L N 6.122 127.436 121.223 0.153 0.000 3.843 67 L HA -0.194 4.128 4.340 -0.030 0.000 0.411 67 L C 0.816 177.754 176.870 0.113 0.000 1.205 67 L CA 0.922 55.846 54.840 0.141 0.000 0.945 67 L CB -1.284 40.872 42.059 0.161 0.000 1.929 67 L HN 1.029 nan 8.230 nan 0.000 0.934 68 N N -1.073 117.691 118.700 0.106 0.000 2.818 68 N HA -0.131 4.591 4.740 -0.030 0.000 0.250 68 N C 0.048 175.595 175.510 0.062 0.000 1.108 68 N CA 1.512 54.607 53.050 0.075 0.000 0.745 68 N CB -0.420 38.104 38.487 0.061 0.000 1.104 68 N HN 0.612 nan 8.380 nan 0.000 0.557 69 K N 0.457 120.900 120.400 0.072 0.000 2.444 69 K HA 0.519 4.821 4.320 -0.030 0.000 0.252 69 K C -0.193 176.440 176.600 0.054 0.000 0.993 69 K CA -0.637 55.683 56.287 0.055 0.000 0.847 69 K CB 2.692 35.225 32.500 0.055 0.000 1.340 69 K HN 0.021 nan 8.250 nan 0.000 0.446 70 K N 1.424 121.846 120.400 0.037 0.000 2.443 70 K HA 0.469 4.771 4.320 -0.030 0.000 0.252 70 K C -1.246 175.365 176.600 0.018 0.000 0.933 70 K CA -0.666 55.640 56.287 0.032 0.000 0.792 70 K CB 1.657 34.170 32.500 0.021 0.000 1.185 70 K HN 0.453 nan 8.250 nan 0.000 0.425 71 V N 0.212 120.133 119.914 0.012 0.000 3.007 71 V HA 0.635 4.738 4.120 -0.030 0.000 0.311 71 V C -1.040 175.045 176.094 -0.015 0.000 1.120 71 V CA -1.193 61.102 62.300 -0.008 0.000 0.980 71 V CB 1.818 33.626 31.823 -0.026 0.000 1.033 71 V HN 0.792 nan 8.190 nan 0.000 0.429 72 R N 1.736 122.226 120.500 -0.017 0.000 2.255 72 R HA 0.857 5.179 4.340 -0.030 0.000 0.326 72 R C -0.283 175.997 176.300 -0.033 0.000 0.986 72 R CA 0.004 56.093 56.100 -0.017 0.000 0.847 72 R CB 1.702 31.999 30.300 -0.004 0.000 1.111 72 R HN 1.160 nan 8.270 nan 0.000 0.452 73 A N 1.834 124.626 122.820 -0.046 0.000 2.532 73 A HA 0.580 4.882 4.320 -0.030 0.000 0.290 73 A C -0.690 176.873 177.584 -0.035 0.000 1.143 73 A CA -0.687 51.310 52.037 -0.067 0.000 0.728 73 A CB 1.819 20.732 19.000 -0.146 0.000 1.317 73 A HN 0.493 nan 8.150 nan 0.000 0.414 74 T N 1.907 116.445 114.554 -0.028 0.000 2.780 74 T HA 0.513 4.846 4.350 -0.030 0.000 0.294 74 T C -0.261 174.448 174.700 0.014 0.000 0.949 74 T CA 0.207 62.316 62.100 0.015 0.000 1.074 74 T CB 0.005 68.879 68.868 0.011 0.000 0.910 74 T HN 0.361 nan 8.240 nan 0.000 0.501 75 I N 3.811 124.425 120.570 0.073 0.000 2.509 75 I HA 0.405 4.557 4.170 -0.030 0.000 0.293 75 I C -0.062 176.162 176.117 0.179 0.000 1.020 75 I CA -0.756 60.596 61.300 0.087 0.000 1.088 75 I CB 2.004 40.047 38.000 0.072 0.000 1.267 75 I HN 0.534 nan 8.210 nan 0.000 0.430 76 M N 3.942 123.627 119.600 0.142 0.000 2.363 76 M HA 0.356 4.818 4.480 -0.030 0.000 0.343 76 M C -0.011 176.379 176.300 0.150 0.000 1.165 76 M CA -0.342 55.051 55.300 0.156 0.000 1.046 76 M CB 2.087 34.740 32.600 0.089 0.000 1.648 76 M HN 0.442 nan 8.290 nan 0.000 0.452 77 T N 1.476 116.137 114.554 0.178 0.000 2.855 77 T HA 0.855 5.187 4.350 -0.030 0.000 0.281 77 T C -0.317 174.423 174.700 0.067 0.000 1.007 77 T CA -0.147 62.026 62.100 0.122 0.000 1.009 77 T CB 1.376 70.338 68.868 0.157 0.000 0.983 77 T HN 0.939 nan 8.240 nan 0.000 0.455 78 G N 2.324 111.148 108.800 0.040 0.000 2.317 78 G HA2 0.265 4.207 3.960 -0.030 0.000 0.293 78 G HA3 0.265 4.207 3.960 -0.030 0.000 0.293 78 G C -1.584 173.325 174.900 0.015 0.000 1.287 78 G CA -0.794 44.319 45.100 0.022 0.000 0.850 78 G HN 0.575 nan 8.290 nan 0.000 0.515 79 D N 0.624 121.031 120.400 0.012 0.000 2.508 79 D HA 0.473 5.096 4.640 -0.030 0.000 0.224 79 D C 0.243 176.548 176.300 0.008 0.000 1.171 79 D CA 0.444 54.449 54.000 0.007 0.000 1.006 79 D CB 0.247 41.052 40.800 0.007 0.000 1.073 79 D HN 0.481 nan 8.370 nan 0.000 0.513 80 T N 2.243 116.800 114.554 0.005 0.000 2.841 80 T HA 0.411 4.743 4.350 -0.030 0.000 0.283 80 T C -1.497 173.199 174.700 -0.006 0.000 1.000 80 T CA -1.934 60.167 62.100 0.002 0.000 0.977 80 T CB 1.564 70.436 68.868 0.006 0.000 0.979 80 T HN 0.056 nan 8.240 nan 0.000 0.446 81 P HA 0.096 nan 4.420 nan 0.000 0.216 81 P C 0.326 177.613 177.300 -0.021 0.000 1.150 81 P CA 0.686 63.778 63.100 -0.014 0.000 0.837 81 P CB 0.176 31.868 31.700 -0.013 0.000 0.786 82 I N -0.980 119.575 120.570 -0.024 0.000 2.828 82 I HA 0.358 4.510 4.170 -0.030 0.000 0.302 82 I C -1.086 175.008 176.117 -0.038 0.000 1.101 82 I CA -1.478 59.799 61.300 -0.037 0.000 1.031 82 I CB 1.968 39.946 38.000 -0.038 0.000 1.231 82 I HN -0.309 nan 8.210 nan 0.000 0.427 83 N N 7.034 125.696 118.700 -0.062 0.000 2.499 83 N HA 0.413 5.135 4.740 -0.030 0.000 0.281 83 N C -1.034 174.431 175.510 -0.076 0.000 1.098 83 N CA -0.189 52.823 53.050 -0.064 0.000 0.979 83 N CB 1.486 39.910 38.487 -0.105 0.000 1.121 83 N HN 0.364 nan 8.380 nan 0.000 0.466 84 I N 2.684 123.256 120.570 0.003 0.000 2.406 84 I HA 0.330 4.483 4.170 -0.030 0.000 0.290 84 I C -0.615 175.648 176.117 0.244 0.000 0.999 84 I CA -0.536 60.792 61.300 0.048 0.000 1.124 84 I CB 0.947 38.976 38.000 0.048 0.000 1.289 84 I HN 0.202 nan 8.210 nan 0.000 0.441 85 F N 4.362 124.283 119.950 -0.048 0.000 2.391 85 F HA 0.537 5.068 4.527 0.007 0.000 0.359 85 F C 0.988 176.761 175.800 -0.045 0.000 1.122 85 F CA -0.998 56.976 58.000 -0.045 0.000 1.120 85 F CB 1.113 40.079 39.000 -0.057 0.000 1.142 85 F HN 0.465 nan 8.300 nan 0.000 0.483 86 G N 3.605 112.477 108.800 0.121 0.000 2.531 86 G HA2 0.262 4.204 3.960 -0.030 0.000 0.281 86 G HA3 0.262 4.204 3.960 -0.030 0.000 0.281 86 G C 1.045 175.951 174.900 0.011 0.000 1.382 86 G CA -0.598 44.529 45.100 0.046 0.000 1.045 86 G HN 0.568 nan 8.290 nan 0.000 0.533 87 R N 0.273 120.773 120.500 0.001 0.000 2.096 87 R HA -0.139 4.183 4.340 -0.030 0.000 0.235 87 R C 2.429 178.714 176.300 -0.026 0.000 1.127 87 R CA 1.433 57.528 56.100 -0.009 0.000 0.968 87 R CB -0.373 29.922 30.300 -0.007 0.000 0.861 87 R HN 0.711 nan 8.270 nan 0.000 0.440 88 N N 1.546 120.226 118.700 -0.034 0.000 2.247 88 N HA -0.220 4.502 4.740 -0.030 0.000 0.189 88 N C 1.480 176.939 175.510 -0.086 0.000 1.009 88 N CA 1.686 54.706 53.050 -0.051 0.000 0.872 88 N CB -0.230 38.228 38.487 -0.049 0.000 0.980 88 N HN 0.350 nan 8.380 nan 0.000 0.436 89 I N -0.042 120.454 120.570 -0.123 0.000 2.927 89 I HA 0.005 4.157 4.170 -0.030 0.000 0.268 89 I C 2.239 178.298 176.117 -0.096 0.000 1.153 89 I CA 0.034 61.219 61.300 -0.192 0.000 1.459 89 I CB 0.010 37.716 38.000 -0.490 0.000 1.149 89 I HN -0.041 nan 8.210 nan 0.000 0.443 90 L N 0.654 121.851 121.223 -0.043 0.000 2.017 90 L HA -0.201 4.122 4.340 -0.030 0.000 0.208 90 L C 2.846 179.711 176.870 -0.008 0.000 1.073 90 L CA 2.137 56.973 54.840 -0.007 0.000 0.745 90 L CB -1.319 40.742 42.059 0.003 0.000 0.894 90 L HN 0.395 nan 8.230 nan 0.000 0.432 91 T N -2.358 112.187 114.554 -0.015 0.000 2.867 91 T HA -0.078 4.254 4.350 -0.030 0.000 0.268 91 T C 1.947 176.640 174.700 -0.012 0.000 1.057 91 T CA 0.864 62.958 62.100 -0.009 0.000 1.136 91 T CB -0.321 68.541 68.868 -0.011 0.000 0.874 91 T HN 0.309 nan 8.240 nan 0.000 0.466 92 A N 1.682 124.487 122.820 -0.026 0.000 1.902 92 A HA 0.153 4.455 4.320 -0.030 0.000 0.217 92 A C 2.404 179.981 177.584 -0.013 0.000 1.181 92 A CA 1.382 53.403 52.037 -0.027 0.000 0.623 92 A CB -0.870 18.099 19.000 -0.051 0.000 0.818 92 A HN 0.554 nan 8.150 nan 0.000 0.443 93 L N -1.697 119.521 121.223 -0.008 0.000 2.240 93 L HA 0.125 4.447 4.340 -0.030 0.000 0.211 93 L C 1.659 178.544 176.870 0.025 0.000 1.106 93 L CA 0.750 55.599 54.840 0.015 0.000 0.793 93 L CB -0.251 41.825 42.059 0.029 0.000 0.927 93 L HN 0.627 nan 8.230 nan 0.000 0.446 94 G N -0.071 108.741 108.800 0.020 0.000 2.164 94 G HA2 -0.223 3.719 3.960 -0.030 0.000 0.212 94 G HA3 -0.223 3.719 3.960 -0.030 0.000 0.212 94 G C 0.085 175.005 174.900 0.033 0.000 1.031 94 G CA -0.325 44.788 45.100 0.022 0.000 0.730 94 G HN 0.119 nan 8.290 nan 0.000 0.501 95 M N 0.847 120.469 119.600 0.035 0.000 2.288 95 M HA 0.597 5.059 4.480 -0.030 0.000 0.334 95 M C 0.720 177.042 176.300 0.037 0.000 1.150 95 M CA -0.068 55.262 55.300 0.050 0.000 1.118 95 M CB 1.697 34.329 32.600 0.054 0.000 1.501 95 M HN 0.668 nan 8.290 nan 0.000 0.462 96 S N 1.566 117.294 115.700 0.045 0.000 2.569 96 S HA 0.682 5.134 4.470 -0.030 0.000 0.280 96 S C -1.255 173.367 174.600 0.037 0.000 1.111 96 S CA -1.046 57.173 58.200 0.032 0.000 0.887 96 S CB 1.832 65.047 63.200 0.026 0.000 1.095 96 S HN 0.576 nan 8.310 nan 0.000 0.476 97 L N 2.581 123.818 121.223 0.023 0.000 2.265 97 L HA 0.607 4.929 4.340 -0.030 0.000 0.288 97 L C -1.001 175.876 176.870 0.012 0.000 1.058 97 L CA -0.020 54.830 54.840 0.018 0.000 0.809 97 L CB 0.162 42.223 42.059 0.004 0.000 1.179 97 L HN 0.858 nan 8.230 nan 0.000 0.429 98 N N 3.995 122.702 118.700 0.013 0.000 2.319 98 N HA 0.751 5.473 4.740 -0.030 0.000 0.305 98 N C -1.286 174.223 175.510 -0.001 0.000 1.103 98 N CA -0.631 52.424 53.050 0.008 0.000 0.815 98 N CB 2.070 40.565 38.487 0.014 0.000 1.288 98 N HN 0.482 nan 8.380 nan 0.000 0.493 99 L N 0.000 121.222 121.223 -0.002 0.000 2.949 99 L HA 0.000 4.322 4.340 -0.030 0.000 0.249 99 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 99 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502