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 1qnh_1_A DATA FIRST_RESID 3 DATA SEQUENCE KRSKVFFDIS IDNSNAGRII FELFSDITPR TCENFRALCT GEKIGSRGKN DATA SEQUENCE LHYKNSIFHR IIPQFMCQGG DITNGNGSGG ESIYGRSFTD ENFNMKHDQP DATA SEQUENCE GLLSMANAGP NTNSSQFLIT LVPCPWLDGK HVVFGKVIEG MNVVREMEKE DATA SEQUENCE GAKSGYVKRS VVITDCGEW 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.646 176.600 0.077 0.000 0.988 3 K CA 0.000 56.321 56.287 0.057 0.000 0.838 3 K CB 0.000 32.531 32.500 0.052 0.000 1.064 4 R N 1.913 122.468 120.500 0.091 0.000 2.543 4 R HA 0.237 4.577 4.340 -0.001 0.000 0.277 4 R C 0.414 176.779 176.300 0.109 0.000 1.074 4 R CA 0.400 56.571 56.100 0.117 0.000 1.076 4 R CB 0.941 31.329 30.300 0.146 0.000 0.993 4 R HN 0.250 nan 8.270 nan 0.000 0.459 5 S N 1.682 117.452 115.700 0.117 0.000 2.726 5 S HA 0.590 5.060 4.470 -0.001 0.000 0.308 5 S C -0.661 174.024 174.600 0.142 0.000 1.115 5 S CA -1.081 57.194 58.200 0.125 0.000 0.965 5 S CB 2.160 65.434 63.200 0.123 0.000 1.145 5 S HN 0.462 nan 8.310 nan 0.000 0.532 6 K N 0.169 120.679 120.400 0.183 0.000 2.426 6 K HA 0.768 5.088 4.320 -0.001 0.000 0.251 6 K C -1.045 175.733 176.600 0.297 0.000 0.941 6 K CA -0.924 55.494 56.287 0.218 0.000 0.808 6 K CB 2.192 34.843 32.500 0.251 0.000 1.265 6 K HN 0.692 nan 8.250 nan 0.000 0.432 7 V N -1.462 118.631 119.914 0.298 0.000 3.160 7 V HA 0.798 4.917 4.120 -0.001 0.000 0.310 7 V C -1.205 175.102 176.094 0.356 0.000 1.181 7 V CA -1.016 61.499 62.300 0.359 0.000 1.047 7 V CB 1.438 33.424 31.823 0.272 0.000 1.068 7 V HN 0.800 nan 8.190 nan 0.000 0.441 8 F N -0.587 119.472 119.950 0.181 0.000 2.626 8 F HA 0.953 5.480 4.527 -0.001 0.000 0.311 8 F C -2.071 173.911 175.800 0.302 0.000 1.088 8 F CA -1.542 56.482 58.000 0.040 0.000 0.949 8 F CB 1.843 40.809 39.000 -0.057 0.000 1.322 8 F HN 0.465 nan 8.300 nan 0.000 0.461 9 F N 1.241 121.238 119.950 0.078 0.000 2.540 9 F HA 0.449 4.976 4.527 -0.001 0.000 0.317 9 F C -0.775 175.117 175.800 0.152 0.000 1.104 9 F CA -1.427 56.594 58.000 0.034 0.000 0.913 9 F CB 1.899 41.024 39.000 0.207 0.000 1.170 9 F HN 0.450 nan 8.300 nan 0.000 0.450 10 D N 3.703 124.298 120.400 0.325 0.000 2.256 10 D HA 0.419 5.058 4.640 -0.001 0.000 0.240 10 D C -0.295 176.095 176.300 0.151 0.000 1.062 10 D CA -0.071 54.083 54.000 0.257 0.000 0.832 10 D CB 1.955 42.921 40.800 0.277 0.000 1.135 10 D HN 0.089 nan 8.370 nan 0.000 0.484 11 I N 1.343 121.979 120.570 0.109 0.000 2.412 11 I HA 0.320 4.490 4.170 -0.001 0.000 0.296 11 I C 0.410 176.547 176.117 0.033 0.000 0.987 11 I CA -0.496 60.841 61.300 0.061 0.000 1.180 11 I CB 1.447 39.459 38.000 0.020 0.000 1.340 11 I HN 0.071 nan 8.210 nan 0.000 0.455 12 S N 6.208 121.923 115.700 0.025 0.000 2.526 12 S HA 0.707 5.177 4.470 -0.001 0.000 0.293 12 S C -0.358 174.243 174.600 0.003 0.000 1.092 12 S CA -0.529 57.679 58.200 0.015 0.000 0.980 12 S CB 2.264 65.476 63.200 0.020 0.000 1.048 12 S HN 0.365 nan 8.310 nan 0.000 0.483 13 I N 2.205 122.772 120.570 -0.005 0.000 2.411 13 I HA 0.289 4.458 4.170 -0.001 0.000 0.284 13 I C -0.804 175.309 176.117 -0.007 0.000 1.012 13 I CA -0.431 60.861 61.300 -0.013 0.000 1.119 13 I CB 1.388 39.373 38.000 -0.025 0.000 1.261 13 I HN 0.537 nan 8.210 nan 0.000 0.448 14 D N 5.438 125.836 120.400 -0.004 0.000 2.697 14 D HA -0.258 4.381 4.640 -0.001 0.000 0.238 14 D C 0.970 177.272 176.300 0.003 0.000 1.152 14 D CA 1.719 55.718 54.000 -0.001 0.000 0.666 14 D CB -0.976 39.822 40.800 -0.003 0.000 1.037 14 D HN 1.011 nan 8.370 nan 0.000 0.423 15 N N -2.524 116.180 118.700 0.006 0.000 2.936 15 N HA -0.306 4.433 4.740 -0.001 0.000 0.236 15 N C 0.434 175.950 175.510 0.010 0.000 0.930 15 N CA 1.651 54.707 53.050 0.009 0.000 0.966 15 N CB -1.453 37.039 38.487 0.009 0.000 1.090 15 N HN 0.421 nan 8.380 nan 0.000 0.592 16 S N 0.661 116.365 115.700 0.007 0.000 2.442 16 S HA 0.431 4.900 4.470 -0.001 0.000 0.297 16 S C -0.142 174.462 174.600 0.008 0.000 1.131 16 S CA -0.578 57.626 58.200 0.007 0.000 1.092 16 S CB 1.061 64.262 63.200 0.002 0.000 0.998 16 S HN 0.678 nan 8.310 nan 0.000 0.478 17 N N 2.300 121.009 118.700 0.014 0.000 2.447 17 N HA 0.041 4.781 4.740 -0.001 0.000 0.263 17 N C 0.614 176.129 175.510 0.008 0.000 1.226 17 N CA -0.011 53.050 53.050 0.018 0.000 0.906 17 N CB 0.872 39.376 38.487 0.027 0.000 1.060 17 N HN 0.670 nan 8.380 nan 0.000 0.468 18 A N 2.919 125.741 122.820 0.003 0.000 2.197 18 A HA 0.420 4.739 4.320 -0.001 0.000 0.210 18 A C 0.902 178.478 177.584 -0.013 0.000 1.180 18 A CA 0.863 52.893 52.037 -0.012 0.000 0.846 18 A CB -0.046 18.937 19.000 -0.028 0.000 0.884 18 A HN 0.951 nan 8.150 nan 0.000 0.487 19 G N -1.077 107.724 108.800 0.002 0.000 2.346 19 G HA2 0.299 4.259 3.960 -0.001 0.000 0.294 19 G HA3 0.299 4.259 3.960 -0.001 0.000 0.294 19 G C -0.906 174.000 174.900 0.012 0.000 1.294 19 G CA -0.378 44.720 45.100 -0.004 0.000 0.962 19 G HN 0.605 nan 8.290 nan 0.000 0.508 20 R N -0.640 119.846 120.500 -0.023 0.000 2.637 20 R HA 0.796 5.135 4.340 -0.001 0.000 0.291 20 R C -0.819 175.394 176.300 -0.146 0.000 0.963 20 R CA -0.925 55.159 56.100 -0.026 0.000 0.901 20 R CB 1.165 31.429 30.300 -0.060 0.000 1.160 20 R HN 0.519 nan 8.270 nan 0.000 0.457 21 I N 5.389 125.857 120.570 -0.170 0.000 2.436 21 I HA 0.368 4.537 4.170 -0.001 0.000 0.289 21 I C -0.430 175.292 176.117 -0.658 0.000 1.010 21 I CA -0.790 60.245 61.300 -0.441 0.000 1.098 21 I CB 2.019 39.727 38.000 -0.486 0.000 1.266 21 I HN 0.489 nan 8.210 nan 0.000 0.434 22 I N 5.852 125.973 120.570 -0.748 0.000 2.404 22 I HA 0.420 4.590 4.170 -0.001 0.000 0.293 22 I C -0.958 174.750 176.117 -0.681 0.000 0.992 22 I CA -0.451 60.439 61.300 -0.685 0.000 1.149 22 I CB 1.342 38.900 38.000 -0.737 0.000 1.315 22 I HN 0.312 nan 8.210 nan 0.000 0.446 23 F N 3.645 123.446 119.950 -0.249 0.000 2.508 23 F HA 0.438 4.964 4.527 -0.001 0.000 0.325 23 F C 0.304 175.993 175.800 -0.185 0.000 1.090 23 F CA -0.757 57.082 58.000 -0.269 0.000 0.945 23 F CB 1.514 40.289 39.000 -0.375 0.000 1.156 23 F HN 0.391 nan 8.300 nan 0.000 0.463 24 E N 3.541 123.737 120.200 -0.006 0.000 2.151 24 E HA 0.519 4.868 4.350 -0.001 0.000 0.275 24 E C -1.499 174.999 176.600 -0.169 0.000 0.936 24 E CA -0.550 55.846 56.400 -0.007 0.000 0.777 24 E CB 1.018 30.749 29.700 0.052 0.000 1.108 24 E HN 0.610 nan 8.360 nan 0.000 0.401 25 L N 4.447 125.622 121.223 -0.081 0.000 2.307 25 L HA 0.317 4.656 4.340 -0.001 0.000 0.282 25 L C -0.229 176.670 176.870 0.047 0.000 1.051 25 L CA -0.915 53.833 54.840 -0.153 0.000 0.804 25 L CB 0.658 42.729 42.059 0.020 0.000 1.197 25 L HN 0.661 nan 8.230 nan 0.000 0.431 26 F N 1.403 121.367 119.950 0.024 0.000 2.705 26 F HA 0.094 4.620 4.527 -0.001 0.000 0.355 26 F C 1.808 177.641 175.800 0.055 0.000 1.172 26 F CA -0.322 57.695 58.000 0.029 0.000 1.332 26 F CB -1.217 37.789 39.000 0.010 0.000 1.621 26 F HN 0.487 nan 8.300 nan 0.000 0.605 27 S N 0.191 116.022 115.700 0.219 0.000 2.420 27 S HA -0.221 4.248 4.470 -0.001 0.000 0.237 27 S C 1.821 176.493 174.600 0.120 0.000 1.023 27 S CA 1.624 59.914 58.200 0.149 0.000 0.991 27 S CB -0.219 63.053 63.200 0.120 0.000 0.792 27 S HN 0.630 nan 8.310 nan 0.000 0.488 28 D N 0.547 121.017 120.400 0.117 0.000 2.347 28 D HA -0.024 4.615 4.640 -0.001 0.000 0.215 28 D C 1.370 177.705 176.300 0.058 0.000 0.976 28 D CA 0.496 54.539 54.000 0.071 0.000 0.884 28 D CB -0.058 40.772 40.800 0.051 0.000 0.915 28 D HN 0.372 nan 8.370 nan 0.000 0.526 29 I N 0.670 121.293 120.570 0.088 0.000 3.718 29 I HA -0.002 4.168 4.170 -0.001 0.000 0.297 29 I C 0.683 176.846 176.117 0.076 0.000 1.220 29 I CA 0.857 62.196 61.300 0.065 0.000 1.381 29 I CB -0.217 37.815 38.000 0.054 0.000 1.238 29 I HN 0.020 nan 8.210 nan 0.000 0.448 30 T N -0.480 114.146 114.554 0.120 0.000 3.542 30 T HA 0.319 4.669 4.350 -0.001 0.000 0.276 30 T C -1.775 172.987 174.700 0.103 0.000 1.412 30 T CA -1.381 60.779 62.100 0.100 0.000 1.664 30 T CB 1.251 70.196 68.868 0.130 0.000 0.863 30 T HN -0.053 nan 8.240 nan 0.000 0.661 31 P HA -0.199 nan 4.420 nan 0.000 0.215 31 P C 1.504 178.846 177.300 0.069 0.000 1.153 31 P CA 0.987 64.130 63.100 0.072 0.000 0.853 31 P CB 0.405 32.134 31.700 0.048 0.000 0.788 32 R N -0.361 120.166 120.500 0.045 0.000 2.073 32 R HA -0.075 4.265 4.340 -0.001 0.000 0.234 32 R C 2.370 178.729 176.300 0.098 0.000 1.134 32 R CA 2.337 58.457 56.100 0.034 0.000 0.952 32 R CB -0.942 29.305 30.300 -0.089 0.000 0.850 32 R HN 0.101 nan 8.270 nan 0.000 0.433 33 T N -0.241 114.384 114.554 0.119 0.000 2.746 33 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 33 T C 1.991 176.667 174.700 -0.040 0.000 1.039 33 T CA 1.397 63.561 62.100 0.107 0.000 1.142 33 T CB -0.350 68.536 68.868 0.030 0.000 0.866 33 T HN 0.392 nan 8.240 nan 0.000 0.444 34 C N 1.231 120.561 119.300 0.050 0.000 2.446 34 C HA -0.009 4.451 4.460 -0.001 0.000 0.277 34 C C 2.817 177.883 174.990 0.126 0.000 1.275 34 C CA 0.626 59.721 59.018 0.128 0.000 1.727 34 C CB -0.914 26.925 27.740 0.164 0.000 2.010 34 C HN 0.590 nan 8.230 nan 0.000 0.486 35 E N 2.079 122.329 120.200 0.084 0.000 2.085 35 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 35 E C 1.740 178.319 176.600 -0.035 0.000 0.994 35 E CA 1.872 58.299 56.400 0.046 0.000 0.801 35 E CB -0.586 29.150 29.700 0.060 0.000 0.743 35 E HN 0.633 nan 8.360 nan 0.000 0.453 36 N N -0.820 117.825 118.700 -0.092 0.000 2.043 36 N HA -0.186 4.554 4.740 -0.001 0.000 0.193 36 N C 1.653 177.119 175.510 -0.073 0.000 1.037 36 N CA 1.619 54.522 53.050 -0.246 0.000 0.851 36 N CB -0.612 37.691 38.487 -0.308 0.000 1.027 36 N HN 0.251 nan 8.380 nan 0.000 0.422 37 F N 1.445 121.344 119.950 -0.085 0.000 2.102 37 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 37 F C 2.626 178.471 175.800 0.075 0.000 1.105 37 F CA 1.421 59.455 58.000 0.057 0.000 1.239 37 F CB -0.364 38.695 39.000 0.098 0.000 0.991 37 F HN 0.036 nan 8.300 nan 0.000 0.474 38 R N 0.334 120.951 120.500 0.194 0.000 2.080 38 R HA -0.196 4.144 4.340 -0.001 0.000 0.236 38 R C 2.336 178.627 176.300 -0.014 0.000 1.137 38 R CA 1.524 57.689 56.100 0.109 0.000 0.943 38 R CB -0.780 29.587 30.300 0.112 0.000 0.846 38 R HN 0.352 nan 8.270 nan 0.000 0.431 39 A N 1.034 123.809 122.820 -0.075 0.000 1.978 39 A HA -0.121 4.198 4.320 -0.001 0.000 0.220 39 A C 2.197 179.658 177.584 -0.204 0.000 1.170 39 A CA 1.205 53.157 52.037 -0.143 0.000 0.636 39 A CB -0.446 18.438 19.000 -0.193 0.000 0.810 39 A HN 0.373 nan 8.150 nan 0.000 0.448 40 L N -1.262 119.793 121.223 -0.281 0.000 2.291 40 L HA -0.144 4.195 4.340 -0.001 0.000 0.214 40 L C 2.322 179.048 176.870 -0.239 0.000 1.120 40 L CA 0.467 55.029 54.840 -0.463 0.000 0.799 40 L CB -0.442 41.033 42.059 -0.973 0.000 0.925 40 L HN 0.475 nan 8.230 nan 0.000 0.446 41 C N -0.681 118.573 119.300 -0.076 0.000 2.485 41 C HA -0.078 4.381 4.460 -0.001 0.000 0.278 41 C C 2.973 178.066 174.990 0.171 0.000 1.356 41 C CA 1.294 60.385 59.018 0.121 0.000 1.747 41 C CB -0.629 27.157 27.740 0.076 0.000 2.001 41 C HN 0.642 nan 8.230 nan 0.000 0.501 42 T N -2.617 111.941 114.554 0.006 0.000 3.035 42 T HA 0.251 4.601 4.350 -0.001 0.000 0.259 42 T C 1.625 176.067 174.700 -0.430 0.000 1.078 42 T CA 1.391 63.446 62.100 -0.075 0.000 1.132 42 T CB -0.278 68.557 68.868 -0.056 0.000 0.900 42 T HN 0.887 nan 8.240 nan 0.000 0.480 43 G N 2.425 110.898 108.800 -0.545 0.000 2.143 43 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.248 43 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.248 43 G C 0.585 175.243 174.900 -0.404 0.000 0.991 43 G CA 0.569 45.204 45.100 -0.776 0.000 0.689 43 G HN 0.812 nan 8.290 nan 0.000 0.522 44 E N -0.576 119.464 120.200 -0.268 0.000 2.409 44 E HA 0.025 4.374 4.350 -0.001 0.000 0.198 44 E C 0.794 177.303 176.600 -0.151 0.000 1.024 44 E CA 0.447 56.742 56.400 -0.175 0.000 0.861 44 E CB 0.125 29.749 29.700 -0.127 0.000 0.788 44 E HN 0.312 nan 8.360 nan 0.000 0.521 45 K N 1.080 121.377 120.400 -0.172 0.000 2.123 45 K HA 0.348 4.668 4.320 -0.001 0.000 0.259 45 K C -0.109 176.413 176.600 -0.131 0.000 0.960 45 K CA -0.971 55.227 56.287 -0.147 0.000 0.872 45 K CB 1.747 34.143 32.500 -0.174 0.000 1.079 45 K HN 0.024 nan 8.250 nan 0.000 0.440 46 I N 1.787 122.296 120.570 -0.102 0.000 2.353 46 I HA 0.215 4.384 4.170 -0.001 0.000 0.293 46 I C 1.180 177.250 176.117 -0.078 0.000 0.992 46 I CA -0.253 60.998 61.300 -0.081 0.000 1.268 46 I CB 0.749 38.712 38.000 -0.061 0.000 1.387 46 I HN 0.606 nan 8.210 nan 0.000 0.478 47 G N 3.312 112.070 108.800 -0.070 0.000 2.563 47 G HA2 0.278 4.237 3.960 -0.001 0.000 0.283 47 G HA3 0.278 4.237 3.960 -0.001 0.000 0.283 47 G C 0.983 175.857 174.900 -0.043 0.000 1.309 47 G CA 0.200 45.263 45.100 -0.062 0.000 1.022 47 G HN 0.676 nan 8.290 nan 0.000 0.501 48 S N -1.001 114.678 115.700 -0.034 0.000 2.402 48 S HA -0.151 4.318 4.470 -0.001 0.000 0.233 48 S C 1.920 176.508 174.600 -0.020 0.000 1.030 48 S CA 1.232 59.418 58.200 -0.022 0.000 1.003 48 S CB -0.242 62.950 63.200 -0.014 0.000 0.813 48 S HN 0.543 nan 8.310 nan 0.000 0.477 49 R N 1.528 122.014 120.500 -0.023 0.000 0.619 49 R HA 0.280 4.620 4.340 -0.001 0.000 0.051 49 R C 1.817 178.104 176.300 -0.022 0.000 0.553 49 R CA 1.226 57.314 56.100 -0.020 0.000 2.162 49 R CB -0.896 29.393 30.300 -0.019 0.000 0.537 49 R HN 0.442 nan 8.270 nan 0.000 0.796 50 G N -1.190 107.597 108.800 -0.022 0.000 3.581 50 G HA2 0.201 4.160 3.960 -0.001 0.000 0.248 50 G HA3 0.201 4.160 3.960 -0.001 0.000 0.248 50 G C -0.186 174.698 174.900 -0.026 0.000 1.037 50 G CA 0.291 45.377 45.100 -0.023 0.000 0.902 50 G HN 0.643 nan 8.290 nan 0.000 0.512 51 K N 0.647 121.030 120.400 -0.027 0.000 2.087 51 K HA 0.628 4.948 4.320 -0.001 0.000 0.255 51 K C -0.146 176.429 176.600 -0.042 0.000 0.988 51 K CA -0.760 55.511 56.287 -0.028 0.000 0.915 51 K CB 0.213 32.701 32.500 -0.019 0.000 1.043 51 K HN 0.204 nan 8.250 nan 0.000 0.457 52 N N 0.479 119.152 118.700 -0.046 0.000 2.530 52 N HA 0.260 5.000 4.740 -0.001 0.000 0.273 52 N C -0.392 175.075 175.510 -0.072 0.000 1.173 52 N CA -0.372 52.632 53.050 -0.077 0.000 0.967 52 N CB 0.630 39.053 38.487 -0.106 0.000 1.109 52 N HN 0.544 nan 8.380 nan 0.000 0.453 53 L N 2.663 123.817 121.223 -0.115 0.000 2.385 53 L HA 0.211 4.551 4.340 -0.001 0.000 0.281 53 L C -0.216 176.573 176.870 -0.135 0.000 1.106 53 L CA 0.206 54.964 54.840 -0.138 0.000 0.856 53 L CB -0.275 41.673 42.059 -0.185 0.000 1.186 53 L HN 0.518 nan 8.230 nan 0.000 0.453 54 H N 2.211 121.139 119.070 -0.237 0.000 2.954 54 H HA 0.232 4.788 4.556 -0.001 0.000 0.361 54 H C -0.319 174.883 175.328 -0.209 0.000 1.122 54 H CA -0.851 55.057 56.048 -0.233 0.000 1.217 54 H CB 1.267 30.953 29.762 -0.126 0.000 1.776 54 H HN 0.306 nan 8.280 nan 0.000 0.533 55 Y N 1.873 122.104 120.300 -0.115 0.000 2.516 55 Y HA 0.035 4.585 4.550 -0.000 0.000 0.291 55 Y C 1.385 177.036 175.900 -0.415 0.000 1.131 55 Y CA 0.421 58.362 58.100 -0.265 0.000 1.281 55 Y CB 0.031 38.306 38.460 -0.308 0.000 1.013 55 Y HN 0.333 nan 8.280 nan 0.000 0.554 56 K N 1.385 121.455 120.400 -0.550 0.000 2.484 56 K HA -0.120 4.200 4.320 -0.001 0.000 0.280 56 K C 0.341 176.795 176.600 -0.244 0.000 1.013 56 K CA 0.907 56.904 56.287 -0.484 0.000 1.029 56 K CB -0.219 31.843 32.500 -0.731 0.000 0.902 56 K HN 0.503 nan 8.250 nan 0.000 0.481 57 N N 0.628 119.234 118.700 -0.157 0.000 2.936 57 N HA -0.240 4.500 4.740 -0.001 0.000 0.236 57 N C -0.778 174.689 175.510 -0.071 0.000 0.930 57 N CA 0.880 53.877 53.050 -0.088 0.000 0.966 57 N CB -0.866 37.582 38.487 -0.065 0.000 1.090 57 N HN 0.731 nan 8.380 nan 0.000 0.592 58 S N 0.566 116.211 115.700 -0.091 0.000 2.632 58 S HA 0.705 5.174 4.470 -0.001 0.000 0.267 58 S C 0.261 174.811 174.600 -0.082 0.000 1.276 58 S CA -0.798 57.360 58.200 -0.071 0.000 0.998 58 S CB 1.629 64.808 63.200 -0.036 0.000 0.953 58 S HN 0.356 nan 8.310 nan 0.000 0.547 59 I N -2.854 117.672 120.570 -0.072 0.000 3.067 59 I HA 0.690 4.860 4.170 -0.001 0.000 0.312 59 I C -1.382 174.666 176.117 -0.114 0.000 1.073 59 I CA -1.520 59.769 61.300 -0.018 0.000 1.016 59 I CB 1.319 39.339 38.000 0.033 0.000 1.227 59 I HN 0.484 nan 8.210 nan 0.000 0.456 60 F N 3.136 123.052 119.950 -0.056 0.000 2.335 60 F HA 0.307 4.833 4.527 -0.001 0.000 0.365 60 F C 1.530 177.264 175.800 -0.110 0.000 1.122 60 F CA -0.328 57.600 58.000 -0.119 0.000 1.151 60 F CB 0.307 39.238 39.000 -0.114 0.000 1.282 60 F HN 0.522 nan 8.300 nan 0.000 0.513 61 H N 2.080 121.126 119.070 -0.040 0.000 2.548 61 H HA 0.210 4.765 4.556 -0.001 0.000 0.265 61 H C 0.254 175.579 175.328 -0.004 0.000 0.969 61 H CA 0.077 56.109 56.048 -0.026 0.000 1.155 61 H CB 0.421 30.156 29.762 -0.044 0.000 1.394 61 H HN 0.495 nan 8.280 nan 0.000 0.570 62 R N 0.751 120.984 120.500 -0.445 0.000 2.512 62 R HA 0.501 4.841 4.340 -0.001 0.000 0.291 62 R C -1.927 174.280 176.300 -0.156 0.000 1.097 62 R CA -0.433 55.517 56.100 -0.251 0.000 0.940 62 R CB 1.313 31.426 30.300 -0.311 0.000 1.198 62 R HN 0.133 nan 8.270 nan 0.000 0.429 63 I N 6.480 127.011 120.570 -0.065 0.000 2.468 63 I HA 0.380 4.550 4.170 -0.001 0.000 0.285 63 I C -0.606 175.516 176.117 0.010 0.000 1.039 63 I CA -0.668 60.607 61.300 -0.042 0.000 1.074 63 I CB 2.139 40.111 38.000 -0.047 0.000 1.228 63 I HN 0.504 nan 8.210 nan 0.000 0.436 64 I N 7.846 128.441 120.570 0.042 0.000 2.382 64 I HA 0.350 4.519 4.170 -0.001 0.000 0.285 64 I C -2.362 173.844 176.117 0.147 0.000 1.007 64 I CA -2.054 59.330 61.300 0.139 0.000 1.142 64 I CB 1.658 39.843 38.000 0.309 0.000 1.289 64 I HN 0.161 nan 8.210 nan 0.000 0.453 65 P HA -0.017 nan 4.420 nan 0.000 0.264 65 P C -0.406 176.975 177.300 0.135 0.000 1.183 65 P CA 0.453 63.606 63.100 0.089 0.000 0.763 65 P CB 0.293 32.029 31.700 0.060 0.000 0.807 66 Q N -1.019 118.857 119.800 0.126 0.000 2.460 66 Q HA -0.267 4.073 4.340 -0.001 0.000 0.248 66 Q C 0.093 176.261 176.000 0.280 0.000 0.847 66 Q CA 0.672 56.567 55.803 0.153 0.000 1.214 66 Q CB -1.582 27.223 28.738 0.112 0.000 1.523 66 Q HN 0.500 nan 8.270 nan 0.000 0.602 67 F N -0.499 119.498 119.950 0.079 0.000 1.901 67 F HA 0.548 5.074 4.527 -0.001 0.000 0.224 67 F C -0.493 175.348 175.800 0.069 0.000 1.236 67 F CA 1.083 59.151 58.000 0.113 0.000 1.304 67 F CB 0.496 39.572 39.000 0.128 0.000 1.866 67 F HN 0.038 nan 8.300 nan 0.000 0.262 68 M N 0.048 119.479 119.600 -0.282 0.000 2.895 68 M HA 0.524 5.003 4.480 -0.001 0.000 0.271 68 M C -2.049 174.104 176.300 -0.244 0.000 1.174 68 M CA -1.055 54.013 55.300 -0.386 0.000 0.816 68 M CB 1.753 33.899 32.600 -0.757 0.000 1.647 68 M HN 0.008 nan 8.290 nan 0.000 0.506 69 C N 1.413 120.638 119.300 -0.125 0.000 2.345 69 C HA 0.811 5.271 4.460 -0.001 0.000 0.323 69 C C -0.658 174.356 174.990 0.041 0.000 1.276 69 C CA -0.316 58.699 59.018 -0.004 0.000 1.543 69 C CB 1.140 28.896 27.740 0.026 0.000 2.211 69 C HN 0.854 nan 8.230 nan 0.000 0.493 70 Q N 1.941 121.696 119.800 -0.076 0.000 2.337 70 Q HA 0.700 5.040 4.340 -0.001 0.000 0.266 70 Q C -0.158 175.493 176.000 -0.582 0.000 1.023 70 Q CA -0.104 55.499 55.803 -0.334 0.000 0.829 70 Q CB 1.893 30.401 28.738 -0.384 0.000 1.306 70 Q HN 0.989 nan 8.270 nan 0.000 0.449 71 G N 0.032 108.218 108.800 -1.023 0.000 2.731 71 G HA2 0.562 4.521 3.960 -0.001 0.000 0.309 71 G HA3 0.562 4.521 3.960 -0.001 0.000 0.309 71 G C 0.104 174.420 174.900 -0.974 0.000 1.273 71 G CA -0.128 44.297 45.100 -1.125 0.000 0.798 71 G HN 1.150 nan 8.290 nan 0.000 0.509 72 G N -0.720 107.742 108.800 -0.563 0.000 2.175 72 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.244 72 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.244 72 G C 0.216 175.186 174.900 0.117 0.000 0.982 72 G CA 0.710 45.826 45.100 0.026 0.000 0.641 72 G HN 0.913 nan 8.290 nan 0.000 0.527 73 D N 1.438 121.832 120.400 -0.010 0.000 2.508 73 D HA 0.272 4.911 4.640 -0.001 0.000 0.224 73 D C 2.145 178.432 176.300 -0.021 0.000 1.171 73 D CA -0.104 53.873 54.000 -0.038 0.000 1.006 73 D CB -0.637 40.048 40.800 -0.191 0.000 1.073 73 D HN 0.618 nan 8.370 nan 0.000 0.513 74 I N 0.311 120.895 120.570 0.024 0.000 3.176 74 I HA -0.056 4.114 4.170 -0.001 0.000 0.275 74 I C 1.347 177.451 176.117 -0.023 0.000 1.298 74 I CA 0.704 62.005 61.300 0.001 0.000 1.445 74 I CB -0.240 37.750 38.000 -0.016 0.000 1.075 74 I HN 0.144 nan 8.210 nan 0.000 0.482 75 T N -2.513 112.025 114.554 -0.027 0.000 3.056 75 T HA 0.198 4.548 4.350 -0.001 0.000 0.241 75 T C 1.443 176.121 174.700 -0.037 0.000 1.006 75 T CA 0.142 62.225 62.100 -0.029 0.000 1.115 75 T CB -0.068 68.786 68.868 -0.023 0.000 0.939 75 T HN 0.283 nan 8.240 nan 0.000 0.462 76 N N 0.771 119.438 118.700 -0.054 0.000 2.210 76 N HA 0.243 4.982 4.740 -0.001 0.000 0.203 76 N C 1.506 176.964 175.510 -0.088 0.000 1.175 76 N CA 0.707 53.719 53.050 -0.063 0.000 0.894 76 N CB 0.568 39.016 38.487 -0.065 0.000 1.041 76 N HN 0.623 nan 8.380 nan 0.000 0.506 77 G N 2.416 111.148 108.800 -0.113 0.000 2.233 77 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.270 77 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.270 77 G C 0.415 175.192 174.900 -0.205 0.000 1.011 77 G CA 1.235 46.257 45.100 -0.130 0.000 0.762 77 G HN 0.615 nan 8.290 nan 0.000 0.511 78 N N -2.297 116.208 118.700 -0.325 0.000 2.082 78 N HA 0.427 5.166 4.740 -0.001 0.000 0.228 78 N C 1.447 176.623 175.510 -0.557 0.000 1.341 78 N CA 0.944 53.794 53.050 -0.334 0.000 0.873 78 N CB 0.219 38.633 38.487 -0.121 0.000 1.137 78 N HN 1.379 nan 8.380 nan 0.000 0.505 79 G N -0.002 108.328 108.800 -0.783 0.000 2.213 79 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.226 79 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.226 79 G C 1.005 175.820 174.900 -0.141 0.000 0.992 79 G CA 0.557 45.379 45.100 -0.464 0.000 0.632 79 G HN 0.795 nan 8.290 nan 0.000 0.511 80 S N -0.024 115.600 115.700 -0.126 0.000 2.503 80 S HA 0.553 5.022 4.470 -0.001 0.000 0.217 80 S C 1.491 176.067 174.600 -0.039 0.000 0.999 80 S CA 1.188 59.356 58.200 -0.052 0.000 0.914 80 S CB 0.502 63.678 63.200 -0.039 0.000 0.782 80 S HN 1.524 nan 8.310 nan 0.000 0.520 81 G N 0.031 108.795 108.800 -0.060 0.000 2.782 81 G HA2 0.668 4.627 3.960 -0.001 0.000 0.201 81 G HA3 0.668 4.627 3.960 -0.001 0.000 0.201 81 G C 0.158 175.053 174.900 -0.008 0.000 1.374 81 G CA -0.558 44.523 45.100 -0.032 0.000 1.039 81 G HN 1.339 nan 8.290 nan 0.000 0.576 82 G N -1.688 107.114 108.800 0.003 0.000 2.428 82 G HA2 0.416 4.375 3.960 -0.001 0.000 0.681 82 G HA3 0.416 4.375 3.960 -0.001 0.000 0.681 82 G C -1.067 173.854 174.900 0.035 0.000 1.340 82 G CA 0.151 45.271 45.100 0.033 0.000 0.915 82 G HN 0.896 nan 8.290 nan 0.000 0.645 83 E N -0.663 119.559 120.200 0.037 0.000 2.381 83 E HA 0.613 4.962 4.350 -0.001 0.000 0.286 83 E C 0.008 176.613 176.600 0.010 0.000 0.960 83 E CA -0.147 56.269 56.400 0.027 0.000 0.793 83 E CB 1.577 31.271 29.700 -0.009 0.000 1.225 83 E HN 1.291 nan 8.360 nan 0.000 0.420 84 S N 2.954 118.672 115.700 0.030 0.000 2.747 84 S HA 0.418 4.887 4.470 -0.001 0.000 0.300 84 S C 1.298 175.769 174.600 -0.214 0.000 1.121 84 S CA -0.586 57.576 58.200 -0.064 0.000 0.995 84 S CB 0.655 63.897 63.200 0.071 0.000 1.113 84 S HN 0.681 nan 8.310 nan 0.000 0.547 85 I N -2.137 118.153 120.570 -0.467 0.000 3.444 85 I HA 0.162 4.331 4.170 -0.001 0.000 0.287 85 I C 0.252 176.073 176.117 -0.492 0.000 1.302 85 I CA 0.601 61.599 61.300 -0.502 0.000 1.368 85 I CB -0.522 37.105 38.000 -0.622 0.000 1.048 85 I HN 0.544 nan 8.210 nan 0.000 0.487 86 Y N 2.131 122.328 120.300 -0.172 0.000 2.507 86 Y HA 0.622 5.172 4.550 -0.001 0.000 0.254 86 Y C 1.280 177.157 175.900 -0.040 0.000 1.171 86 Y CA -0.336 57.682 58.100 -0.137 0.000 1.238 86 Y CB 0.075 38.395 38.460 -0.233 0.000 1.148 86 Y HN 0.368 nan 8.280 nan 0.000 0.525 87 G N -0.004 108.840 108.800 0.073 0.000 2.331 87 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.479 87 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.479 87 G C 0.227 175.183 174.900 0.093 0.000 1.262 87 G CA -0.411 44.734 45.100 0.075 0.000 1.029 87 G HN 0.024 nan 8.290 nan 0.000 0.487 88 R N 0.618 121.167 120.500 0.082 0.000 2.105 88 R HA 0.166 4.505 4.340 -0.001 0.000 0.239 88 R C 1.536 177.911 176.300 0.126 0.000 1.135 88 R CA 2.726 58.874 56.100 0.080 0.000 0.967 88 R CB -0.583 29.750 30.300 0.055 0.000 0.861 88 R HN 1.739 nan 8.270 nan 0.000 0.442 89 S N -2.171 113.631 115.700 0.169 0.000 2.596 89 S HA 0.609 5.079 4.470 -0.001 0.000 0.270 89 S C -0.904 173.895 174.600 0.331 0.000 1.155 89 S CA -0.852 57.473 58.200 0.208 0.000 0.827 89 S CB 1.313 64.564 63.200 0.084 0.000 1.130 89 S HN 0.245 nan 8.310 nan 0.000 0.467 90 F N -1.095 118.893 119.950 0.063 0.000 2.626 90 F HA 0.811 5.338 4.527 -0.001 0.000 0.311 90 F C -0.068 175.730 175.800 -0.004 0.000 1.088 90 F CA -0.551 57.467 58.000 0.030 0.000 0.949 90 F CB 0.697 39.733 39.000 0.059 0.000 1.322 90 F HN 0.845 nan 8.300 nan 0.000 0.461 91 T N -0.902 113.686 114.554 0.057 0.000 2.900 91 T HA 0.147 4.496 4.350 -0.001 0.000 0.307 91 T C -0.267 174.342 174.700 -0.152 0.000 1.065 91 T CA -0.590 61.476 62.100 -0.056 0.000 1.105 91 T CB 0.306 69.168 68.868 -0.010 0.000 0.979 91 T HN 0.584 nan 8.240 nan 0.000 0.544 92 D N 1.880 122.179 120.400 -0.168 0.000 2.382 92 D HA 0.059 4.698 4.640 -0.001 0.000 0.259 92 D C 1.068 177.211 176.300 -0.261 0.000 1.224 92 D CA 0.136 53.978 54.000 -0.264 0.000 0.894 92 D CB 1.245 41.906 40.800 -0.233 0.000 1.127 92 D HN 0.853 nan 8.370 nan 0.000 0.487 93 E N 2.749 122.815 120.200 -0.224 0.000 2.017 93 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 93 E C 0.123 176.584 176.600 -0.232 0.000 0.997 93 E CA 1.148 57.460 56.400 -0.147 0.000 0.804 93 E CB 0.313 29.983 29.700 -0.051 0.000 0.757 93 E HN 0.670 nan 8.360 nan 0.000 0.448 94 N N -3.111 115.350 118.700 -0.398 0.000 3.533 94 N HA 0.076 4.816 4.740 -0.001 0.000 0.229 94 N C -1.449 173.726 175.510 -0.559 0.000 1.418 94 N CA -0.627 52.182 53.050 -0.401 0.000 0.880 94 N CB -0.089 38.322 38.487 -0.126 0.000 1.415 94 N HN -0.038 nan 8.380 nan 0.000 0.491 95 F N -0.080 119.896 119.950 0.044 0.000 2.850 95 F HA 0.456 4.983 4.527 -0.001 0.000 0.329 95 F C 1.080 176.904 175.800 0.040 0.000 1.182 95 F CA -0.739 57.292 58.000 0.052 0.000 1.270 95 F CB -0.062 38.970 39.000 0.054 0.000 0.979 95 F HN 0.374 nan 8.300 nan 0.000 0.506 96 N N 0.352 119.129 118.700 0.128 0.000 2.120 96 N HA -0.071 4.668 4.740 -0.001 0.000 0.188 96 N C 0.855 176.402 175.510 0.061 0.000 1.024 96 N CA 1.126 54.224 53.050 0.080 0.000 0.852 96 N CB -0.019 38.488 38.487 0.032 0.000 1.003 96 N HN 0.138 nan 8.380 nan 0.000 0.424 97 M N 1.218 120.855 119.600 0.061 0.000 2.249 97 M HA 0.218 4.698 4.480 -0.001 0.000 0.351 97 M C 0.142 176.462 176.300 0.033 0.000 1.180 97 M CA 0.064 55.379 55.300 0.026 0.000 1.127 97 M CB 0.968 33.599 32.600 0.051 0.000 1.546 97 M HN -0.069 nan 8.290 nan 0.000 0.461 98 K N 1.153 121.556 120.400 0.005 0.000 2.238 98 K HA 0.406 4.725 4.320 -0.001 0.000 0.239 98 K C -0.671 175.896 176.600 -0.055 0.000 0.987 98 K CA -0.826 55.475 56.287 0.024 0.000 0.857 98 K CB 0.967 33.508 32.500 0.068 0.000 1.154 98 K HN 0.509 nan 8.250 nan 0.000 0.439 99 H N 1.321 120.389 119.070 -0.004 0.000 2.966 99 H HA 0.010 4.566 4.556 -0.001 0.000 0.217 99 H C -0.308 174.989 175.328 -0.052 0.000 1.906 99 H CA -0.185 55.834 56.048 -0.049 0.000 1.351 99 H CB -0.575 29.105 29.762 -0.137 0.000 1.722 99 H HN 0.534 nan 8.280 nan 0.000 0.562 100 D N -0.407 120.022 120.400 0.049 0.000 2.340 100 D HA -0.025 4.615 4.640 -0.001 0.000 0.217 100 D C 0.341 176.659 176.300 0.031 0.000 1.081 100 D CA -0.217 53.806 54.000 0.038 0.000 0.842 100 D CB 0.267 41.083 40.800 0.027 0.000 0.934 100 D HN 0.667 nan 8.370 nan 0.000 0.511 101 Q N -1.608 118.210 119.800 0.030 0.000 2.578 101 Q HA 0.425 4.765 4.340 -0.001 0.000 0.284 101 Q C -3.319 172.696 176.000 0.024 0.000 0.960 101 Q CA -1.891 53.927 55.803 0.026 0.000 0.809 101 Q CB 1.701 30.452 28.738 0.021 0.000 1.462 101 Q HN -0.188 nan 8.270 nan 0.000 0.392 102 P HA 0.140 nan 4.420 nan 0.000 0.274 102 P C 0.441 177.743 177.300 0.003 0.000 1.246 102 P CA 1.071 64.181 63.100 0.018 0.000 0.795 102 P CB 0.509 32.221 31.700 0.020 0.000 1.006 103 G N -0.304 108.494 108.800 -0.003 0.000 2.160 103 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.251 103 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.251 103 G C -0.177 174.704 174.900 -0.032 0.000 1.008 103 G CA -0.132 44.960 45.100 -0.013 0.000 0.724 103 G HN 0.428 nan 8.290 nan 0.000 0.514 104 L N -0.251 120.942 121.223 -0.049 0.000 2.343 104 L HA 0.623 4.963 4.340 -0.001 0.000 0.275 104 L C 0.854 177.591 176.870 -0.221 0.000 1.056 104 L CA -0.973 53.789 54.840 -0.129 0.000 0.804 104 L CB 1.513 43.515 42.059 -0.095 0.000 1.203 104 L HN 0.053 nan 8.230 nan 0.000 0.440 105 L N 2.066 122.993 121.223 -0.493 0.000 2.275 105 L HA 0.428 4.768 4.340 -0.001 0.000 0.288 105 L C -0.066 176.388 176.870 -0.694 0.000 1.046 105 L CA 0.146 54.527 54.840 -0.766 0.000 0.805 105 L CB 1.672 42.795 42.059 -1.560 0.000 1.193 105 L HN 0.585 nan 8.230 nan 0.000 0.426 106 S N 3.997 119.594 115.700 -0.173 0.000 2.564 106 S HA 0.608 5.078 4.470 -0.001 0.000 0.274 106 S C -0.571 174.319 174.600 0.482 0.000 1.124 106 S CA -0.852 57.467 58.200 0.197 0.000 0.869 106 S CB 1.486 64.823 63.200 0.227 0.000 1.105 106 S HN 0.391 nan 8.310 nan 0.000 0.472 107 M N 3.246 123.163 119.600 0.527 0.000 2.211 107 M HA 0.421 4.900 4.480 -0.001 0.000 0.356 107 M C 0.430 176.974 176.300 0.407 0.000 1.216 107 M CA -0.289 55.253 55.300 0.404 0.000 1.134 107 M CB 0.442 33.157 32.600 0.192 0.000 1.564 107 M HN 0.778 nan 8.290 nan 0.000 0.463 108 A N 4.351 127.354 122.820 0.305 0.000 2.293 108 A HA 0.709 5.028 4.320 -0.001 0.000 0.302 108 A C 0.061 177.791 177.584 0.243 0.000 1.119 108 A CA -0.436 51.766 52.037 0.276 0.000 0.823 108 A CB 0.455 19.537 19.000 0.137 0.000 1.097 108 A HN 0.971 nan 8.150 nan 0.000 0.491 109 N N -1.291 117.561 118.700 0.255 0.000 3.439 109 N HA 0.641 5.380 4.740 -0.001 0.000 0.313 109 N C -0.750 174.824 175.510 0.106 0.000 1.598 109 N CA -0.040 53.078 53.050 0.113 0.000 0.830 109 N CB 1.127 39.621 38.487 0.012 0.000 1.849 109 N HN 0.815 nan 8.380 nan 0.000 0.598 110 A N -1.168 121.682 122.820 0.050 0.000 2.806 110 A HA 0.801 5.121 4.320 -0.001 0.000 0.266 110 A C 0.564 178.162 177.584 0.024 0.000 0.926 110 A CA 0.206 52.273 52.037 0.050 0.000 1.068 110 A CB -1.084 17.942 19.000 0.043 0.000 1.189 110 A HN 1.702 nan 8.150 nan 0.000 0.481 111 G N -0.060 108.741 108.800 0.001 0.000 2.434 111 G HA2 0.124 4.084 3.960 -0.001 0.000 0.671 111 G HA3 0.124 4.084 3.960 -0.001 0.000 0.671 111 G C -3.345 171.539 174.900 -0.027 0.000 1.280 111 G CA -0.744 44.348 45.100 -0.014 0.000 0.975 111 G HN 0.166 nan 8.290 nan 0.000 0.510 112 P HA 0.163 nan 4.420 nan 0.000 0.264 112 P C 0.149 177.444 177.300 -0.008 0.000 1.183 112 P CA 0.569 63.674 63.100 0.009 0.000 0.763 112 P CB 0.138 31.850 31.700 0.020 0.000 0.807 113 N N 0.512 119.200 118.700 -0.021 0.000 2.699 113 N HA -0.160 4.580 4.740 -0.001 0.000 0.256 113 N C -0.040 175.426 175.510 -0.074 0.000 0.993 113 N CA 1.570 54.581 53.050 -0.064 0.000 0.759 113 N CB -1.750 36.721 38.487 -0.026 0.000 0.906 113 N HN 0.580 nan 8.380 nan 0.000 0.541 114 T N -4.180 110.315 114.554 -0.099 0.000 3.393 114 T HA 0.137 4.487 4.350 -0.001 0.000 0.298 114 T C 0.212 174.847 174.700 -0.108 0.000 1.004 114 T CA -0.659 61.400 62.100 -0.068 0.000 0.956 114 T CB 0.435 69.290 68.868 -0.021 0.000 1.182 114 T HN 0.057 nan 8.240 nan 0.000 0.497 115 N N 2.419 120.944 118.700 -0.292 0.000 2.492 115 N HA 0.303 5.043 4.740 -0.001 0.000 0.260 115 N C 0.766 176.180 175.510 -0.161 0.000 1.215 115 N CA 0.506 53.312 53.050 -0.407 0.000 0.923 115 N CB 1.736 39.544 38.487 -1.133 0.000 1.092 115 N HN 0.633 nan 8.380 nan 0.000 0.448 116 S N 0.026 115.778 115.700 0.088 0.000 4.406 116 S HA 0.124 4.594 4.470 -0.001 0.000 0.160 116 S C 0.941 175.720 174.600 0.299 0.000 0.981 116 S CA 0.187 58.537 58.200 0.249 0.000 1.170 116 S CB 0.105 63.391 63.200 0.143 0.000 1.909 116 S HN 0.513 nan 8.310 nan 0.000 0.836 117 S N 0.119 115.964 115.700 0.241 0.000 2.728 117 S HA 0.359 4.829 4.470 -0.001 0.000 0.257 117 S C 0.058 174.942 174.600 0.473 0.000 1.060 117 S CA -0.471 57.927 58.200 0.329 0.000 1.126 117 S CB -0.174 63.139 63.200 0.188 0.000 1.099 117 S HN 0.509 nan 8.310 nan 0.000 0.617 118 Q N 1.240 121.216 119.800 0.294 0.000 2.293 118 Q HA 0.588 4.927 4.340 -0.001 0.000 0.251 118 Q C -0.833 175.330 176.000 0.271 0.000 0.930 118 Q CA -0.289 55.623 55.803 0.181 0.000 0.893 118 Q CB 0.814 29.607 28.738 0.091 0.000 1.215 118 Q HN 0.640 nan 8.270 nan 0.000 0.425 119 F N -0.265 119.783 119.950 0.163 0.000 2.692 119 F HA 0.761 5.287 4.527 -0.001 0.000 0.320 119 F C -1.609 174.232 175.800 0.068 0.000 1.123 119 F CA -1.574 56.532 58.000 0.177 0.000 0.961 119 F CB 0.840 40.011 39.000 0.284 0.000 1.383 119 F HN 0.356 nan 8.300 nan 0.000 0.483 120 L N 0.125 121.491 121.223 0.238 0.000 2.393 120 L HA 0.814 5.153 4.340 -0.001 0.000 0.260 120 L C -1.579 175.395 176.870 0.174 0.000 1.002 120 L CA -1.019 53.865 54.840 0.073 0.000 0.818 120 L CB 2.447 44.445 42.059 -0.102 0.000 1.369 120 L HN 0.719 nan 8.230 nan 0.000 0.412 121 I N 1.604 122.260 120.570 0.142 0.000 2.382 121 I HA 0.354 4.524 4.170 -0.001 0.000 0.286 121 I C 0.279 176.397 176.117 0.002 0.000 1.002 121 I CA -0.548 60.817 61.300 0.108 0.000 1.135 121 I CB 2.181 40.314 38.000 0.222 0.000 1.288 121 I HN 0.863 nan 8.210 nan 0.000 0.448 122 T N 3.870 118.414 114.554 -0.017 0.000 2.918 122 T HA 0.343 4.692 4.350 -0.001 0.000 0.302 122 T C 0.694 175.395 174.700 0.002 0.000 1.045 122 T CA -0.359 61.727 62.100 -0.024 0.000 1.114 122 T CB 1.306 70.181 68.868 0.012 0.000 0.965 122 T HN 0.505 nan 8.240 nan 0.000 0.540 123 L N 1.990 123.229 121.223 0.026 0.000 2.638 123 L HA 0.357 4.696 4.340 -0.001 0.000 0.232 123 L C 0.363 177.275 176.870 0.070 0.000 1.099 123 L CA -0.243 54.623 54.840 0.043 0.000 0.883 123 L CB 0.543 42.634 42.059 0.053 0.000 1.136 123 L HN 0.776 nan 8.230 nan 0.000 0.492 124 V N -6.178 113.793 119.914 0.095 0.000 3.258 124 V HA 0.578 4.698 4.120 -0.001 0.000 0.299 124 V C -2.965 173.177 176.094 0.080 0.000 1.376 124 V CA -2.228 60.133 62.300 0.102 0.000 1.063 124 V CB 1.379 33.296 31.823 0.156 0.000 1.103 124 V HN -0.238 nan 8.190 nan 0.000 0.451 125 P HA 0.378 nan 4.420 nan 0.000 0.268 125 P C -0.514 176.730 177.300 -0.095 0.000 1.205 125 P CA 0.005 63.119 63.100 0.023 0.000 0.771 125 P CB 0.410 32.142 31.700 0.052 0.000 0.858 126 C N 4.979 124.096 119.300 -0.305 0.000 3.401 126 C HA 0.187 4.647 4.460 -0.001 0.000 0.204 126 C C -0.857 173.596 174.990 -0.895 0.000 1.522 126 C CA -1.092 57.273 59.018 -1.088 0.000 1.409 126 C CB 0.192 27.337 27.740 -0.991 0.000 1.967 126 C HN 0.580 nan 8.230 nan 0.000 0.496 127 P HA -0.166 nan 4.420 nan 0.000 0.218 127 P C 1.257 178.540 177.300 -0.029 0.000 1.146 127 P CA 1.649 64.707 63.100 -0.070 0.000 0.813 127 P CB -0.045 31.712 31.700 0.095 0.000 0.778 128 W N -0.118 121.168 121.300 -0.022 0.000 2.611 128 W HA 0.103 4.762 4.660 -0.001 0.000 0.251 128 W C 1.495 177.991 176.519 -0.037 0.000 1.265 128 W CA 0.078 57.403 57.345 -0.032 0.000 1.295 128 W CB -1.590 27.841 29.460 -0.049 0.000 1.129 128 W HN -0.199 nan 8.180 nan 0.000 0.630 129 L N 0.861 121.802 121.223 -0.470 0.000 2.529 129 L HA 0.109 4.449 4.340 -0.001 0.000 0.223 129 L C 0.377 177.168 176.870 -0.131 0.000 1.113 129 L CA -0.086 54.531 54.840 -0.373 0.000 0.861 129 L CB -0.723 40.766 42.059 -0.951 0.000 1.012 129 L HN -0.228 nan 8.230 nan 0.000 0.461 130 D N 1.117 121.490 120.400 -0.044 0.000 2.488 130 D HA 0.212 4.851 4.640 -0.001 0.000 0.238 130 D C 1.298 177.573 176.300 -0.041 0.000 1.138 130 D CA 1.380 55.452 54.000 0.120 0.000 0.873 130 D CB 1.110 41.972 40.800 0.104 0.000 1.183 130 D HN 0.263 nan 8.370 nan 0.000 0.458 131 G N 2.185 110.883 108.800 -0.170 0.000 2.205 131 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.261 131 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.261 131 G C 1.035 175.242 174.900 -1.155 0.000 0.980 131 G CA 0.623 45.273 45.100 -0.749 0.000 0.632 131 G HN 0.535 nan 8.290 nan 0.000 0.533 132 K N -0.660 119.457 120.400 -0.472 0.000 2.435 132 K HA 0.220 4.539 4.320 -0.001 0.000 0.199 132 K C 0.270 176.760 176.600 -0.183 0.000 1.153 132 K CA -0.031 56.064 56.287 -0.320 0.000 0.974 132 K CB 0.627 33.035 32.500 -0.155 0.000 0.997 132 K HN 0.507 nan 8.250 nan 0.000 0.547 133 H N 0.303 119.573 119.070 0.334 0.000 2.679 133 H HA 0.244 4.800 4.556 -0.001 0.000 0.360 133 H C -0.958 174.688 175.328 0.530 0.000 1.105 133 H CA -0.782 55.522 56.048 0.426 0.000 1.196 133 H CB 2.309 32.273 29.762 0.336 0.000 1.636 133 H HN -0.248 nan 8.280 nan 0.000 0.531 134 V N 4.059 124.225 119.914 0.421 0.000 2.427 134 V HA 0.033 4.153 4.120 -0.001 0.000 0.268 134 V C 0.491 176.764 176.094 0.299 0.000 1.046 134 V CA -0.484 61.961 62.300 0.242 0.000 0.970 134 V CB 0.910 32.745 31.823 0.021 0.000 1.001 134 V HN 0.408 nan 8.190 nan 0.000 0.476 135 V N 7.262 127.275 119.914 0.165 0.000 2.432 135 V HA 0.251 4.370 4.120 -0.001 0.000 0.271 135 V C 0.459 176.665 176.094 0.187 0.000 1.046 135 V CA 0.052 62.371 62.300 0.031 0.000 0.945 135 V CB 0.632 32.358 31.823 -0.163 0.000 0.992 135 V HN 0.927 nan 8.190 nan 0.000 0.471 136 F N 1.960 121.826 119.950 -0.139 0.000 2.838 136 F HA 0.821 5.347 4.527 -0.001 0.000 0.329 136 F C 0.479 175.853 175.800 -0.711 0.000 1.116 136 F CA -0.365 57.515 58.000 -0.199 0.000 1.155 136 F CB 0.122 39.027 39.000 -0.158 0.000 1.106 136 F HN 0.523 nan 8.300 nan 0.000 0.538 137 G N 0.558 108.466 108.800 -1.486 0.000 2.559 137 G HA2 0.518 4.477 3.960 -0.001 0.000 0.291 137 G HA3 0.518 4.477 3.960 -0.001 0.000 0.291 137 G C -2.328 171.893 174.900 -1.131 0.000 1.424 137 G CA -1.104 43.005 45.100 -1.653 0.000 0.786 137 G HN 0.214 nan 8.290 nan 0.000 0.485 138 K N -0.216 119.768 120.400 -0.693 0.000 2.501 138 K HA 0.602 4.921 4.320 -0.001 0.000 0.252 138 K C -0.929 175.625 176.600 -0.078 0.000 0.934 138 K CA -0.583 55.567 56.287 -0.228 0.000 0.797 138 K CB 2.206 34.716 32.500 0.016 0.000 1.270 138 K HN 0.461 nan 8.250 nan 0.000 0.431 139 V N 6.943 126.831 119.914 -0.044 0.000 2.446 139 V HA 0.120 4.240 4.120 -0.001 0.000 0.276 139 V C 1.188 177.190 176.094 -0.154 0.000 1.030 139 V CA 0.258 62.463 62.300 -0.159 0.000 1.033 139 V CB 0.061 31.785 31.823 -0.165 0.000 0.993 139 V HN 0.805 nan 8.190 nan 0.000 0.477 140 I N 1.448 121.901 120.570 -0.194 0.000 4.057 140 I HA 0.519 4.688 4.170 -0.001 0.000 0.334 140 I C 0.589 176.608 176.117 -0.162 0.000 1.308 140 I CA 0.299 61.522 61.300 -0.129 0.000 1.125 140 I CB 0.455 38.407 38.000 -0.080 0.000 1.034 140 I HN 0.608 nan 8.210 nan 0.000 0.401 141 E N 0.794 120.843 120.200 -0.253 0.000 2.354 141 E HA 0.458 4.808 4.350 -0.001 0.000 0.283 141 E C 0.043 176.466 176.600 -0.295 0.000 0.938 141 E CA -0.077 56.176 56.400 -0.245 0.000 0.777 141 E CB 1.783 31.319 29.700 -0.273 0.000 1.222 141 E HN 0.309 nan 8.360 nan 0.000 0.423 142 G N 3.506 112.177 108.800 -0.214 0.000 2.131 142 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.223 142 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.223 142 G C 0.565 175.361 174.900 -0.174 0.000 0.990 142 G CA 0.409 45.389 45.100 -0.201 0.000 0.671 142 G HN 0.524 nan 8.290 nan 0.000 0.521 143 M N 1.822 121.333 119.600 -0.148 0.000 2.279 143 M HA -0.009 4.471 4.480 -0.001 0.000 0.264 143 M C 2.144 178.392 176.300 -0.086 0.000 1.062 143 M CA 2.642 57.876 55.300 -0.111 0.000 1.099 143 M CB -0.665 31.884 32.600 -0.084 0.000 1.394 143 M HN 0.616 nan 8.290 nan 0.000 0.426 144 N N -1.223 117.428 118.700 -0.082 0.000 2.309 144 N HA -0.113 4.627 4.740 -0.001 0.000 0.182 144 N C 1.205 176.674 175.510 -0.069 0.000 1.018 144 N CA 1.513 54.525 53.050 -0.064 0.000 0.876 144 N CB -0.738 37.716 38.487 -0.055 0.000 0.972 144 N HN 0.275 nan 8.380 nan 0.000 0.434 145 V N 0.195 120.058 119.914 -0.086 0.000 2.453 145 V HA -0.125 3.994 4.120 -0.001 0.000 0.247 145 V C 2.329 178.364 176.094 -0.098 0.000 1.048 145 V CA 1.014 63.263 62.300 -0.086 0.000 1.049 145 V CB -0.345 31.423 31.823 -0.091 0.000 0.672 145 V HN 0.259 nan 8.190 nan 0.000 0.457 146 V N -0.109 119.743 119.914 -0.103 0.000 2.407 146 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 146 V C 2.547 178.587 176.094 -0.090 0.000 1.055 146 V CA 1.871 64.107 62.300 -0.107 0.000 1.049 146 V CB -0.778 30.998 31.823 -0.078 0.000 0.662 146 V HN 0.465 nan 8.190 nan 0.000 0.455 147 R N -0.413 120.047 120.500 -0.068 0.000 2.148 147 R HA -0.103 4.236 4.340 -0.001 0.000 0.227 147 R C 2.298 178.566 176.300 -0.054 0.000 1.103 147 R CA 0.921 56.990 56.100 -0.050 0.000 0.983 147 R CB -0.142 30.136 30.300 -0.037 0.000 0.874 147 R HN 0.515 nan 8.270 nan 0.000 0.451 148 E N 0.527 120.689 120.200 -0.064 0.000 2.072 148 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 148 E C 1.940 178.494 176.600 -0.077 0.000 0.985 148 E CA 1.193 57.557 56.400 -0.060 0.000 0.801 148 E CB -0.073 29.593 29.700 -0.058 0.000 0.750 148 E HN 0.357 nan 8.360 nan 0.000 0.452 149 M N 0.483 120.016 119.600 -0.112 0.000 2.159 149 M HA -0.155 4.325 4.480 -0.001 0.000 0.263 149 M C 2.298 178.528 176.300 -0.116 0.000 1.063 149 M CA 1.280 56.489 55.300 -0.153 0.000 1.110 149 M CB -0.219 32.218 32.600 -0.271 0.000 1.374 149 M HN 0.044 nan 8.290 nan 0.000 0.411 150 E N 1.057 121.203 120.200 -0.090 0.000 2.130 150 E HA -0.245 4.104 4.350 -0.001 0.000 0.196 150 E C 1.623 178.202 176.600 -0.035 0.000 0.998 150 E CA 1.429 57.797 56.400 -0.053 0.000 0.806 150 E CB 0.064 29.745 29.700 -0.031 0.000 0.738 150 E HN 0.468 nan 8.360 nan 0.000 0.459 151 K N 0.070 120.448 120.400 -0.037 0.000 2.360 151 K HA -0.104 4.216 4.320 -0.001 0.000 0.201 151 K C 1.636 178.219 176.600 -0.028 0.000 1.046 151 K CA 0.860 57.132 56.287 -0.025 0.000 0.945 151 K CB 0.119 32.605 32.500 -0.024 0.000 0.750 151 K HN 0.110 nan 8.250 nan 0.000 0.464 152 E N 0.424 120.596 120.200 -0.047 0.000 2.478 152 E HA 0.017 4.367 4.350 -0.001 0.000 0.194 152 E C 1.022 177.585 176.600 -0.062 0.000 1.045 152 E CA 0.199 56.565 56.400 -0.057 0.000 0.868 152 E CB 0.227 29.883 29.700 -0.074 0.000 0.885 152 E HN 0.303 nan 8.360 nan 0.000 0.505 153 G N 0.477 109.253 108.800 -0.041 0.000 2.537 153 G HA2 0.578 4.538 3.960 -0.001 0.000 0.297 153 G HA3 0.578 4.538 3.960 -0.001 0.000 0.297 153 G C -0.667 174.242 174.900 0.015 0.000 1.310 153 G CA 0.160 45.245 45.100 -0.024 0.000 1.027 153 G HN 0.181 nan 8.290 nan 0.000 0.505 154 A N -2.438 120.412 122.820 0.049 0.000 2.594 154 A HA 0.738 5.057 4.320 -0.001 0.000 0.291 154 A C 1.074 178.711 177.584 0.089 0.000 1.105 154 A CA 0.462 52.547 52.037 0.080 0.000 0.694 154 A CB 0.717 19.796 19.000 0.131 0.000 1.291 154 A HN 1.440 nan 8.150 nan 0.000 0.410 155 K N 0.120 120.567 120.400 0.078 0.000 2.218 155 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 155 K C 1.806 178.456 176.600 0.084 0.000 1.046 155 K CA 2.810 59.141 56.287 0.073 0.000 0.933 155 K CB -1.079 31.450 32.500 0.047 0.000 0.728 155 K HN 1.636 nan 8.250 nan 0.000 0.454 156 S N -2.274 113.484 115.700 0.096 0.000 2.527 156 S HA 0.334 4.804 4.470 -0.001 0.000 0.222 156 S C 1.927 176.605 174.600 0.130 0.000 0.985 156 S CA 0.957 59.218 58.200 0.102 0.000 0.921 156 S CB 0.048 63.307 63.200 0.099 0.000 0.772 156 S HN 1.642 nan 8.310 nan 0.000 0.529 157 G N 0.124 109.004 108.800 0.133 0.000 2.194 157 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.236 157 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.236 157 G C -0.084 174.889 174.900 0.121 0.000 0.987 157 G CA 0.078 45.246 45.100 0.113 0.000 0.635 157 G HN 0.688 nan 8.290 nan 0.000 0.520 158 Y N 1.751 122.074 120.300 0.039 0.000 2.526 158 Y HA 0.433 4.983 4.550 -0.001 0.000 0.330 158 Y C 0.308 176.227 175.900 0.031 0.000 1.156 158 Y CA -0.067 58.055 58.100 0.037 0.000 1.419 158 Y CB 0.907 39.387 38.460 0.033 0.000 1.250 158 Y HN 0.210 nan 8.280 nan 0.000 0.540 159 V N 8.871 128.413 119.914 -0.621 0.000 2.334 159 V HA 0.177 4.296 4.120 -0.001 0.000 0.281 159 V C 0.913 176.524 176.094 -0.806 0.000 1.016 159 V CA -0.833 61.159 62.300 -0.513 0.000 0.832 159 V CB 1.119 32.807 31.823 -0.225 0.000 0.999 159 V HN 0.933 nan 8.190 nan 0.000 0.439 160 K N 4.351 124.370 120.400 -0.635 0.000 1.984 160 K HA 0.056 4.375 4.320 -0.001 0.000 0.209 160 K C 0.973 177.470 176.600 -0.171 0.000 1.046 160 K CA 0.952 57.012 56.287 -0.378 0.000 0.934 160 K CB 0.221 32.670 32.500 -0.084 0.000 0.717 160 K HN 0.560 nan 8.250 nan 0.000 0.438 161 R N 0.489 120.917 120.500 -0.119 0.000 2.577 161 R HA 0.098 4.438 4.340 -0.001 0.000 0.269 161 R C -0.173 176.090 176.300 -0.061 0.000 1.084 161 R CA -0.264 55.798 56.100 -0.063 0.000 1.163 161 R CB 1.282 31.556 30.300 -0.043 0.000 1.100 161 R HN -0.003 nan 8.270 nan 0.000 0.547 162 S N 0.998 116.681 115.700 -0.028 0.000 2.422 162 S HA 0.161 4.630 4.470 -0.001 0.000 0.283 162 S C -0.353 174.248 174.600 0.002 0.000 1.163 162 S CA -0.691 57.503 58.200 -0.010 0.000 1.054 162 S CB 0.270 63.471 63.200 0.001 0.000 0.967 162 S HN 0.303 nan 8.310 nan 0.000 0.499 163 V N 7.252 127.179 119.914 0.022 0.000 2.304 163 V HA 0.395 4.514 4.120 -0.001 0.000 0.269 163 V C -0.137 176.029 176.094 0.121 0.000 1.036 163 V CA -0.526 61.799 62.300 0.041 0.000 0.840 163 V CB 0.855 32.686 31.823 0.014 0.000 1.036 163 V HN 0.695 nan 8.190 nan 0.000 0.466 164 V N 5.870 125.831 119.914 0.078 0.000 2.628 164 V HA 0.489 4.609 4.120 -0.001 0.000 0.306 164 V C 0.032 176.157 176.094 0.053 0.000 1.045 164 V CA -0.718 61.624 62.300 0.070 0.000 0.905 164 V CB 2.469 34.305 31.823 0.022 0.000 0.997 164 V HN 0.648 nan 8.190 nan 0.000 0.436 165 I N 3.734 124.302 120.570 -0.002 0.000 2.294 165 I HA 0.115 4.285 4.170 -0.001 0.000 0.295 165 I C 1.632 177.697 176.117 -0.086 0.000 1.098 165 I CA 0.096 61.338 61.300 -0.097 0.000 1.277 165 I CB 1.191 38.969 38.000 -0.369 0.000 1.434 165 I HN 0.919 nan 8.210 nan 0.000 0.498 166 T N 0.252 114.793 114.554 -0.021 0.000 3.043 166 T HA 0.041 4.391 4.350 -0.001 0.000 0.263 166 T C 0.433 175.133 174.700 -0.000 0.000 1.094 166 T CA 0.374 62.471 62.100 -0.006 0.000 1.127 166 T CB 0.164 69.050 68.868 0.030 0.000 0.905 166 T HN 0.493 nan 8.240 nan 0.000 0.490 167 D N -0.410 120.000 120.400 0.016 0.000 2.623 167 D HA 0.551 5.191 4.640 -0.001 0.000 0.241 167 D C -1.225 175.027 176.300 -0.080 0.000 1.241 167 D CA -0.468 53.560 54.000 0.047 0.000 0.788 167 D CB 1.965 42.896 40.800 0.219 0.000 1.413 167 D HN 0.506 nan 8.370 nan 0.000 0.429 168 C N 0.249 119.406 119.300 -0.239 0.000 3.231 168 C HA 1.070 5.529 4.460 -0.001 0.000 0.343 168 C C 0.035 174.734 174.990 -0.485 0.000 1.349 168 C CA 0.075 58.687 59.018 -0.675 0.000 1.209 168 C CB 1.079 28.732 27.740 -0.144 0.000 1.475 168 C HN 0.984 nan 8.230 nan 0.000 0.460 169 G N 0.348 108.829 108.800 -0.532 0.000 2.333 169 G HA2 0.452 4.411 3.960 -0.001 0.000 0.288 169 G HA3 0.452 4.411 3.960 -0.001 0.000 0.288 169 G C -1.801 173.277 174.900 0.297 0.000 1.286 169 G CA -0.679 44.465 45.100 0.073 0.000 0.865 169 G HN 1.049 nan 8.290 nan 0.000 0.506 170 E N -0.525 119.896 120.200 0.368 0.000 2.374 170 E HA 0.405 4.755 4.350 -0.001 0.000 0.260 170 E C -0.626 176.314 176.600 0.565 0.000 1.101 170 E CA -0.468 56.163 56.400 0.386 0.000 0.907 170 E CB 1.651 31.489 29.700 0.230 0.000 1.014 170 E HN 0.459 nan 8.360 nan 0.000 0.427 171 W N 0.000 121.449 121.300 0.249 0.000 2.388 171 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 171 W CA 0.000 57.434 57.345 0.149 0.000 1.226 171 W CB 0.000 29.553 29.460 0.154 0.000 1.126 171 W HN 0.000 nan 8.180 nan 0.000 0.535