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 3ofx_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.604 176.600 0.007 0.000 1.382 9 E CA 0.000 56.403 56.400 0.005 0.000 0.976 9 E CB 0.000 29.703 29.700 0.005 0.000 0.812 10 L N -2.097 119.129 121.223 0.005 0.000 2.056 10 L HA 0.126 4.466 4.340 -0.000 0.000 0.207 10 L C 0.944 177.819 176.870 0.009 0.000 1.078 10 L CA 0.737 55.580 54.840 0.005 0.000 0.749 10 L CB -0.577 41.484 42.059 0.003 0.000 0.901 10 L HN 0.254 nan 8.230 nan 0.000 0.433 11 Q N 2.019 121.826 119.800 0.011 0.000 2.406 11 Q HA -0.216 4.124 4.340 -0.000 0.000 0.320 11 Q C -0.435 175.574 176.000 0.015 0.000 1.288 11 Q CA 1.534 57.346 55.803 0.015 0.000 0.925 11 Q CB -0.929 27.822 28.738 0.021 0.000 1.019 11 Q HN 0.853 nan 8.270 nan 0.000 0.300 12 E N 2.509 122.716 120.200 0.013 0.000 2.290 12 E HA 0.668 5.018 4.350 -0.000 0.000 0.274 12 E C -1.056 175.553 176.600 0.014 0.000 0.889 12 E CA -1.085 55.323 56.400 0.014 0.000 0.760 12 E CB 1.637 31.344 29.700 0.011 0.000 1.206 12 E HN 0.414 nan 8.360 nan 0.000 0.419 13 K N 2.909 123.319 120.400 0.018 0.000 2.426 13 K HA 0.467 4.786 4.320 -0.000 0.000 0.251 13 K C -0.488 176.126 176.600 0.023 0.000 0.941 13 K CA -1.171 55.125 56.287 0.016 0.000 0.808 13 K CB 1.939 34.447 32.500 0.012 0.000 1.265 13 K HN 0.492 nan 8.250 nan 0.000 0.432 14 L N 1.629 122.864 121.223 0.020 0.000 2.289 14 L HA 0.329 4.669 4.340 -0.000 0.000 0.285 14 L C 0.455 177.343 176.870 0.030 0.000 1.049 14 L CA -0.388 54.470 54.840 0.029 0.000 0.804 14 L CB 0.166 42.238 42.059 0.021 0.000 1.195 14 L HN 0.790 nan 8.230 nan 0.000 0.428 15 I N 3.330 123.926 120.570 0.043 0.000 2.141 15 I HA 0.263 4.433 4.170 -0.000 0.000 0.236 15 I C 1.274 177.414 176.117 0.037 0.000 1.071 15 I CA 1.913 63.234 61.300 0.036 0.000 1.345 15 I CB -0.282 37.743 38.000 0.041 0.000 1.066 15 I HN 0.915 nan 8.210 nan 0.000 0.406 16 A N -0.687 122.165 122.820 0.055 0.000 2.547 16 A HA 0.672 4.992 4.320 -0.000 0.000 0.297 16 A C -1.311 176.317 177.584 0.074 0.000 1.056 16 A CA -0.468 51.603 52.037 0.057 0.000 0.688 16 A CB 1.360 20.393 19.000 0.056 0.000 1.282 16 A HN -0.071 nan 8.150 nan 0.000 0.400 17 V N 2.281 122.238 119.914 0.072 0.000 2.732 17 V HA 0.755 4.875 4.120 -0.000 0.000 0.310 17 V C -0.367 175.798 176.094 0.118 0.000 1.053 17 V CA -0.649 61.709 62.300 0.097 0.000 0.957 17 V CB 1.743 33.623 31.823 0.094 0.000 1.018 17 V HN 0.975 nan 8.190 nan 0.000 0.452 18 N N 2.826 121.613 118.700 0.145 0.000 2.610 18 N HA 0.481 5.221 4.740 -0.000 0.000 0.264 18 N C -1.791 173.718 175.510 -0.003 0.000 1.348 18 N CA -0.795 52.306 53.050 0.085 0.000 0.819 18 N CB 2.752 41.291 38.487 0.085 0.000 1.521 18 N HN 0.760 nan 8.380 nan 0.000 0.497 19 R N 1.332 121.756 120.500 -0.126 0.000 2.437 19 R HA 0.554 4.893 4.340 -0.000 0.000 0.310 19 R C -1.158 175.048 176.300 -0.156 0.000 0.955 19 R CA -0.599 55.291 56.100 -0.349 0.000 0.851 19 R CB 1.117 31.129 30.300 -0.479 0.000 1.161 19 R HN 0.320 nan 8.270 nan 0.000 0.446 20 V N 1.033 120.884 119.914 -0.104 0.000 2.769 20 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 20 V C -0.668 175.496 176.094 0.118 0.000 1.061 20 V CA -0.616 61.699 62.300 0.024 0.000 0.931 20 V CB 1.874 33.720 31.823 0.038 0.000 1.010 20 V HN 0.803 nan 8.190 nan 0.000 0.433 21 S N 2.454 118.239 115.700 0.142 0.000 2.722 21 S HA 0.608 5.078 4.470 -0.000 0.000 0.292 21 S C 0.392 174.971 174.600 -0.035 0.000 1.135 21 S CA -0.001 58.240 58.200 0.069 0.000 1.003 21 S CB 1.918 65.176 63.200 0.098 0.000 1.067 21 S HN 1.061 nan 8.310 nan 0.000 0.546 22 K N -0.153 120.171 120.400 -0.126 0.000 2.550 22 K HA 0.200 4.520 4.320 -0.000 0.000 0.205 22 K C -0.988 175.559 176.600 -0.089 0.000 1.429 22 K CA 0.424 56.660 56.287 -0.085 0.000 0.997 22 K CB 0.391 32.843 32.500 -0.080 0.000 1.328 22 K HN 0.808 nan 8.250 nan 0.000 0.546 23 T N 1.133 115.605 114.554 -0.137 0.000 0.593 23 T HA -0.103 4.247 4.350 -0.000 0.000 0.768 23 T C -0.805 173.850 174.700 -0.076 0.000 0.991 23 T CA 0.720 62.757 62.100 -0.105 0.000 4.047 23 T CB -0.803 68.026 68.868 -0.065 0.000 2.286 23 T HN 0.255 nan 8.240 nan 0.000 0.395 24 V N 0.877 120.746 119.914 -0.076 0.000 3.242 24 V HA 0.584 4.704 4.120 -0.000 0.000 0.298 24 V C 1.387 177.453 176.094 -0.046 0.000 1.352 24 V CA -1.218 61.050 62.300 -0.053 0.000 1.052 24 V CB 2.005 33.796 31.823 -0.053 0.000 1.101 24 V HN 0.678 nan 8.190 nan 0.000 0.446 25 K N 1.704 122.084 120.400 -0.033 0.000 2.067 25 K HA -0.250 4.070 4.320 -0.000 0.000 0.226 25 K C 1.497 178.080 176.600 -0.029 0.000 1.046 25 K CA 2.592 58.863 56.287 -0.026 0.000 0.967 25 K CB -0.743 31.745 32.500 -0.020 0.000 0.749 25 K HN 1.172 nan 8.250 nan 0.000 0.456 26 G N 0.894 109.675 108.800 -0.031 0.000 3.414 26 G HA2 0.373 4.333 3.960 -0.000 0.000 0.258 26 G HA3 0.373 4.333 3.960 -0.000 0.000 0.258 26 G C 0.357 175.231 174.900 -0.043 0.000 1.348 26 G CA 0.473 45.555 45.100 -0.030 0.000 1.319 26 G HN 0.668 nan 8.290 nan 0.000 0.555 27 G N 0.217 108.986 108.800 -0.052 0.000 2.447 27 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.220 27 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.220 27 G C -0.210 174.615 174.900 -0.125 0.000 1.261 27 G CA -0.466 44.590 45.100 -0.073 0.000 1.000 27 G HN 0.970 nan 8.290 nan 0.000 0.515 28 R N -0.864 119.513 120.500 -0.205 0.000 2.589 28 R HA 0.779 5.119 4.340 -0.000 0.000 0.293 28 R C -0.997 174.962 176.300 -0.569 0.000 0.963 28 R CA -0.919 54.974 56.100 -0.345 0.000 0.905 28 R CB 2.144 32.225 30.300 -0.364 0.000 1.144 28 R HN 1.131 nan 8.270 nan 0.000 0.459 29 I N 2.576 122.846 120.570 -0.500 0.000 2.382 29 I HA 0.373 4.543 4.170 -0.000 0.000 0.286 29 I C -1.477 174.391 176.117 -0.416 0.000 1.002 29 I CA -1.667 59.371 61.300 -0.438 0.000 1.135 29 I CB 0.865 38.757 38.000 -0.181 0.000 1.288 29 I HN 0.615 nan 8.210 nan 0.000 0.448 30 F N 5.656 125.583 119.950 -0.039 0.000 2.396 30 F HA 0.564 5.091 4.527 -0.000 0.000 0.343 30 F C 1.077 176.821 175.800 -0.095 0.000 1.104 30 F CA -0.010 57.926 58.000 -0.107 0.000 1.161 30 F CB 1.062 39.962 39.000 -0.166 0.000 1.146 30 F HN 0.489 nan 8.300 nan 0.000 0.522 31 S N 1.388 117.106 115.700 0.030 0.000 2.694 31 S HA 0.733 5.202 4.470 -0.000 0.000 0.286 31 S C -1.267 173.233 174.600 -0.167 0.000 1.080 31 S CA -0.746 57.486 58.200 0.053 0.000 0.953 31 S CB 1.201 64.436 63.200 0.060 0.000 1.313 31 S HN 0.388 nan 8.310 nan 0.000 0.555 32 F N 0.379 120.345 119.950 0.028 0.000 2.641 32 F HA 0.488 5.015 4.527 -0.000 0.000 0.308 32 F C -0.066 175.696 175.800 -0.062 0.000 1.105 32 F CA -0.587 57.411 58.000 -0.002 0.000 0.964 32 F CB 2.204 41.197 39.000 -0.012 0.000 1.294 32 F HN 0.609 nan 8.300 nan 0.000 0.442 33 T N 0.162 114.781 114.554 0.107 0.000 2.863 33 T HA 0.895 5.245 4.350 -0.000 0.000 0.285 33 T C -1.052 173.608 174.700 -0.066 0.000 1.009 33 T CA -0.731 61.304 62.100 -0.108 0.000 0.989 33 T CB 1.763 70.601 68.868 -0.049 0.000 1.004 33 T HN 0.935 nan 8.240 nan 0.000 0.455 34 A N 3.423 126.120 122.820 -0.206 0.000 2.319 34 A HA 0.706 5.026 4.320 -0.000 0.000 0.310 34 A C -0.862 176.722 177.584 0.000 0.000 1.152 34 A CA -0.792 51.207 52.037 -0.064 0.000 0.783 34 A CB 0.949 19.915 19.000 -0.057 0.000 1.184 34 A HN 0.851 nan 8.150 nan 0.000 0.474 35 L N 3.172 124.468 121.223 0.121 0.000 2.307 35 L HA 0.800 5.140 4.340 -0.000 0.000 0.282 35 L C 0.442 177.393 176.870 0.135 0.000 1.051 35 L CA 0.808 55.773 54.840 0.209 0.000 0.804 35 L CB 1.452 43.632 42.059 0.201 0.000 1.197 35 L HN 0.921 nan 8.230 nan 0.000 0.431 36 T N 1.510 116.161 114.554 0.162 0.000 2.821 36 T HA 0.786 5.136 4.350 -0.000 0.000 0.306 36 T C -1.178 173.604 174.700 0.136 0.000 1.313 36 T CA -0.783 61.382 62.100 0.109 0.000 1.012 36 T CB 1.371 70.276 68.868 0.062 0.000 1.298 36 T HN 0.353 nan 8.240 nan 0.000 0.502 37 V N 1.198 121.167 119.914 0.091 0.000 2.808 37 V HA 0.821 4.941 4.120 -0.000 0.000 0.308 37 V C -0.688 175.438 176.094 0.054 0.000 1.099 37 V CA -0.541 61.815 62.300 0.093 0.000 0.920 37 V CB 1.946 33.818 31.823 0.081 0.000 1.014 37 V HN 1.315 nan 8.190 nan 0.000 0.425 38 V N 1.524 121.467 119.914 0.048 0.000 2.925 38 V HA 1.135 5.255 4.120 -0.000 0.000 0.311 38 V C -0.245 175.866 176.094 0.028 0.000 1.104 38 V CA -0.016 62.301 62.300 0.029 0.000 0.954 38 V CB 1.750 33.583 31.823 0.016 0.000 1.022 38 V HN 1.272 nan 8.190 nan 0.000 0.427 39 G N 1.956 110.769 108.800 0.021 0.000 2.677 39 G HA2 0.558 4.517 3.960 -0.000 0.000 0.291 39 G HA3 0.558 4.517 3.960 -0.000 0.000 0.291 39 G C -0.424 174.487 174.900 0.017 0.000 1.435 39 G CA 0.184 45.296 45.100 0.020 0.000 0.826 39 G HN 0.976 nan 8.290 nan 0.000 0.491 40 D N -1.512 118.897 120.400 0.016 0.000 2.305 40 D HA 0.235 4.875 4.640 -0.000 0.000 0.206 40 D C 1.710 178.021 176.300 0.018 0.000 0.974 40 D CA 1.254 55.262 54.000 0.014 0.000 0.871 40 D CB 0.066 40.873 40.800 0.010 0.000 0.947 40 D HN 1.767 nan 8.370 nan 0.000 0.516 41 G N 0.536 109.351 108.800 0.024 0.000 2.176 41 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.232 41 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.232 41 G C 0.184 175.103 174.900 0.031 0.000 0.986 41 G CA 0.137 45.258 45.100 0.035 0.000 0.643 41 G HN 0.596 nan 8.290 nan 0.000 0.522 42 N N -0.440 118.272 118.700 0.021 0.000 2.664 42 N HA 0.462 5.201 4.740 -0.000 0.000 0.287 42 N C 0.863 176.381 175.510 0.013 0.000 1.869 42 N CA 0.628 53.688 53.050 0.016 0.000 0.832 42 N CB 0.004 38.497 38.487 0.010 0.000 1.293 42 N HN 1.390 nan 8.380 nan 0.000 0.498 43 G N 1.521 110.328 108.800 0.013 0.000 2.601 43 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.224 43 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.224 43 G C -0.856 174.051 174.900 0.011 0.000 1.171 43 G CA -0.744 44.361 45.100 0.009 0.000 1.009 43 G HN 0.503 nan 8.290 nan 0.000 0.589 44 R N -0.782 119.725 120.500 0.011 0.000 3.836 44 R HA 0.033 4.373 4.340 -0.000 0.000 0.126 44 R C -0.529 175.781 176.300 0.018 0.000 0.647 44 R CA 1.030 57.138 56.100 0.014 0.000 0.798 44 R CB -1.090 29.217 30.300 0.011 0.000 1.619 44 R HN 1.016 nan 8.270 nan 0.000 0.296 45 V N 1.637 121.566 119.914 0.024 0.000 2.733 45 V HA 0.700 4.819 4.120 -0.000 0.000 0.306 45 V C 0.572 176.700 176.094 0.056 0.000 1.084 45 V CA -0.540 61.782 62.300 0.035 0.000 0.905 45 V CB 2.401 34.243 31.823 0.032 0.000 1.010 45 V HN 0.822 nan 8.190 nan 0.000 0.424 46 G N 2.613 111.450 108.800 0.062 0.000 2.569 46 G HA2 0.872 4.832 3.960 -0.000 0.000 0.300 46 G HA3 0.872 4.832 3.960 -0.000 0.000 0.300 46 G C -1.477 173.505 174.900 0.136 0.000 1.269 46 G CA -0.675 44.470 45.100 0.074 0.000 0.959 46 G HN 0.841 nan 8.290 nan 0.000 0.478 47 F N -0.626 119.326 119.950 0.003 0.000 2.603 47 F HA 0.908 5.435 4.527 -0.000 0.000 0.317 47 F C -0.046 175.771 175.800 0.029 0.000 1.066 47 F CA -1.229 56.778 58.000 0.011 0.000 0.941 47 F CB 2.141 41.142 39.000 0.002 0.000 1.291 47 F HN 0.810 nan 8.300 nan 0.000 0.472 48 G N 1.110 109.898 108.800 -0.019 0.000 2.667 48 G HA2 0.402 4.362 3.960 -0.000 0.000 0.298 48 G HA3 0.402 4.362 3.960 -0.000 0.000 0.298 48 G C -2.033 172.972 174.900 0.174 0.000 1.377 48 G CA -0.670 44.366 45.100 -0.108 0.000 0.964 48 G HN 0.965 nan 8.290 nan 0.000 0.493 49 Y N 1.677 121.980 120.300 0.006 0.000 2.581 49 Y HA 0.496 5.045 4.550 -0.000 0.000 0.221 49 Y C 1.499 177.427 175.900 0.047 0.000 1.013 49 Y CA 1.004 59.152 58.100 0.080 0.000 1.293 49 Y CB 0.411 38.935 38.460 0.107 0.000 1.082 49 Y HN 1.309 nan 8.280 nan 0.000 0.482 50 G N 2.378 111.084 108.800 -0.157 0.000 2.825 50 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 50 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 50 G C -1.393 173.283 174.900 -0.374 0.000 1.362 50 G CA 0.123 45.101 45.100 -0.204 0.000 0.975 50 G HN 0.694 nan 8.290 nan 0.000 0.594 51 K N 0.628 120.913 120.400 -0.191 0.000 2.536 51 K HA 0.952 5.272 4.320 -0.000 0.000 0.269 51 K C -0.396 176.193 176.600 -0.018 0.000 0.965 51 K CA -0.673 55.537 56.287 -0.127 0.000 0.860 51 K CB 2.271 34.707 32.500 -0.105 0.000 1.423 51 K HN 2.346 nan 8.250 nan 0.000 0.438 52 A N 0.721 123.568 122.820 0.045 0.000 2.569 52 A HA 0.337 4.657 4.320 -0.000 0.000 0.292 52 A C -0.012 177.664 177.584 0.154 0.000 1.032 52 A CA -0.786 51.291 52.037 0.067 0.000 0.669 52 A CB 1.467 20.482 19.000 0.025 0.000 1.290 52 A HN 0.792 nan 8.150 nan 0.000 0.422 53 R N -0.077 120.503 120.500 0.133 0.000 2.105 53 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 53 R C 0.096 176.548 176.300 0.252 0.000 1.135 53 R CA 1.709 57.927 56.100 0.198 0.000 0.967 53 R CB 0.090 30.460 30.300 0.117 0.000 0.861 53 R HN 0.794 nan 8.270 nan 0.000 0.442 54 E N -0.912 119.328 120.200 0.068 0.000 2.212 54 E HA 0.093 4.443 4.350 -0.000 0.000 0.270 54 E C 1.027 177.441 176.600 -0.310 0.000 0.956 54 E CA -0.572 55.750 56.400 -0.131 0.000 0.825 54 E CB 2.193 31.834 29.700 -0.099 0.000 1.167 54 E HN -0.173 nan 8.360 nan 0.000 0.400 55 V N 3.266 122.791 119.914 -0.648 0.000 2.237 55 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 55 V C -1.023 174.924 176.094 -0.245 0.000 1.046 55 V CA 1.937 63.887 62.300 -0.583 0.000 1.007 55 V CB -1.362 30.093 31.823 -0.613 0.000 0.638 55 V HN 0.705 nan 8.190 nan 0.000 0.445 56 P HA -0.234 nan 4.420 nan 0.000 0.214 56 P C 1.659 178.908 177.300 -0.085 0.000 1.163 56 P CA 2.495 65.527 63.100 -0.113 0.000 0.889 56 P CB -0.236 31.407 31.700 -0.096 0.000 0.790 57 A N 0.176 122.948 122.820 -0.080 0.000 2.042 57 A HA -0.178 4.142 4.320 -0.000 0.000 0.222 57 A C 2.423 179.979 177.584 -0.047 0.000 1.167 57 A CA 2.519 54.525 52.037 -0.051 0.000 0.649 57 A CB -1.430 17.548 19.000 -0.037 0.000 0.809 57 A HN 0.321 nan 8.150 nan 0.000 0.457 58 A N 0.436 123.221 122.820 -0.059 0.000 1.844 58 A HA 0.129 4.449 4.320 -0.000 0.000 0.212 58 A C 2.015 179.562 177.584 -0.062 0.000 1.221 58 A CA 1.236 53.239 52.037 -0.055 0.000 0.607 58 A CB -0.821 18.160 19.000 -0.032 0.000 0.878 58 A HN 1.078 nan 8.150 nan 0.000 0.451 59 I N -1.231 119.304 120.570 -0.059 0.000 2.399 59 I HA -0.280 3.890 4.170 -0.000 0.000 0.254 59 I C 2.074 178.169 176.117 -0.037 0.000 1.146 59 I CA 2.387 63.661 61.300 -0.044 0.000 1.412 59 I CB -0.696 37.281 38.000 -0.040 0.000 1.076 59 I HN 0.499 nan 8.210 nan 0.000 0.432 60 Q N 1.392 121.167 119.800 -0.041 0.000 1.984 60 Q HA -0.222 4.118 4.340 -0.000 0.000 0.196 60 Q C 2.394 178.375 176.000 -0.032 0.000 0.975 60 Q CA 1.547 57.330 55.803 -0.033 0.000 0.827 60 Q CB -0.202 28.516 28.738 -0.033 0.000 0.894 60 Q HN 0.628 nan 8.270 nan 0.000 0.438 61 K N -0.035 120.344 120.400 -0.035 0.000 2.242 61 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 61 K C 1.736 178.312 176.600 -0.039 0.000 1.045 61 K CA 1.216 57.482 56.287 -0.035 0.000 0.930 61 K CB -0.142 32.336 32.500 -0.037 0.000 0.726 61 K HN 0.270 nan 8.250 nan 0.000 0.462 62 A N 1.190 123.984 122.820 -0.045 0.000 1.832 62 A HA -0.180 4.140 4.320 -0.000 0.000 0.214 62 A C 2.075 179.645 177.584 -0.024 0.000 1.200 62 A CA 1.659 53.674 52.037 -0.037 0.000 0.610 62 A CB -0.486 18.494 19.000 -0.033 0.000 0.842 62 A HN 0.256 nan 8.150 nan 0.000 0.444 63 M N -0.149 119.440 119.600 -0.018 0.000 2.113 63 M HA -0.214 4.266 4.480 -0.000 0.000 0.255 63 M C 2.068 178.355 176.300 -0.023 0.000 1.073 63 M CA 2.087 57.379 55.300 -0.014 0.000 1.091 63 M CB -1.589 31.004 32.600 -0.013 0.000 1.309 63 M HN 0.666 nan 8.290 nan 0.000 0.407 64 E N 0.929 121.113 120.200 -0.026 0.000 2.070 64 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 64 E C 1.788 178.363 176.600 -0.042 0.000 1.004 64 E CA 1.461 57.844 56.400 -0.029 0.000 0.805 64 E CB -0.175 29.509 29.700 -0.026 0.000 0.744 64 E HN 0.395 nan 8.360 nan 0.000 0.451 65 K N -0.013 120.357 120.400 -0.050 0.000 2.218 65 K HA -0.139 4.180 4.320 -0.000 0.000 0.205 65 K C 1.963 178.493 176.600 -0.117 0.000 1.046 65 K CA 1.172 57.410 56.287 -0.081 0.000 0.933 65 K CB -0.280 32.175 32.500 -0.076 0.000 0.728 65 K HN 0.234 nan 8.250 nan 0.000 0.454 66 A N 1.186 123.958 122.820 -0.080 0.000 2.030 66 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 66 A C 2.009 179.564 177.584 -0.047 0.000 1.164 66 A CA 0.277 52.272 52.037 -0.070 0.000 0.697 66 A CB -0.038 18.951 19.000 -0.018 0.000 0.827 66 A HN 0.122 nan 8.150 nan 0.000 0.457 67 R N 0.422 120.900 120.500 -0.037 0.000 2.091 67 R HA -0.059 4.281 4.340 -0.000 0.000 0.238 67 R C 0.777 177.058 176.300 -0.032 0.000 1.136 67 R CA 0.867 56.951 56.100 -0.026 0.000 0.959 67 R CB -0.584 29.703 30.300 -0.022 0.000 0.856 67 R HN 0.414 nan 8.270 nan 0.000 0.437 68 R N 0.851 121.323 120.500 -0.046 0.000 2.650 68 R HA 0.062 4.402 4.340 -0.000 0.000 0.232 68 R C 0.752 177.008 176.300 -0.074 0.000 1.247 68 R CA -0.822 55.247 56.100 -0.050 0.000 1.061 68 R CB -0.903 29.366 30.300 -0.052 0.000 1.279 68 R HN 0.175 nan 8.270 nan 0.000 0.549 69 N N 0.361 119.013 118.700 -0.080 0.000 2.701 69 N HA -0.216 4.524 4.740 -0.000 0.000 0.252 69 N C -0.973 174.499 175.510 -0.064 0.000 1.002 69 N CA 0.562 53.551 53.050 -0.101 0.000 0.758 69 N CB -0.378 37.975 38.487 -0.225 0.000 0.937 69 N HN 0.454 nan 8.380 nan 0.000 0.538 70 M N 1.358 120.941 119.600 -0.028 0.000 2.205 70 M HA 0.457 4.937 4.480 -0.000 0.000 0.344 70 M C -0.188 176.119 176.300 0.012 0.000 1.085 70 M CA -0.539 54.761 55.300 -0.001 0.000 1.001 70 M CB 1.388 33.986 32.600 -0.003 0.000 1.626 70 M HN 0.185 nan 8.290 nan 0.000 0.442 71 I N 3.684 124.271 120.570 0.028 0.000 2.910 71 I HA 0.430 4.600 4.170 -0.000 0.000 0.310 71 I C -0.649 175.482 176.117 0.022 0.000 1.043 71 I CA -0.892 60.425 61.300 0.027 0.000 1.053 71 I CB 2.263 40.287 38.000 0.040 0.000 1.242 71 I HN 0.756 nan 8.210 nan 0.000 0.452 72 N N 2.429 121.140 118.700 0.018 0.000 2.493 72 N HA 0.505 5.245 4.740 -0.000 0.000 0.275 72 N C -1.468 174.049 175.510 0.012 0.000 1.186 72 N CA -0.577 52.481 53.050 0.014 0.000 0.978 72 N CB 1.747 40.241 38.487 0.012 0.000 1.184 72 N HN 0.137 nan 8.380 nan 0.000 0.487 73 V N 0.587 120.504 119.914 0.006 0.000 2.709 73 V HA 0.523 4.642 4.120 -0.000 0.000 0.308 73 V C -0.483 175.609 176.094 -0.004 0.000 1.062 73 V CA -0.916 61.383 62.300 -0.001 0.000 0.901 73 V CB 1.746 33.564 31.823 -0.007 0.000 1.003 73 V HN 0.816 nan 8.190 nan 0.000 0.425 74 A N 5.630 128.444 122.820 -0.009 0.000 3.078 74 A HA 0.589 4.908 4.320 -0.000 0.000 0.279 74 A C -0.223 177.347 177.584 -0.023 0.000 1.594 74 A CA -0.084 51.948 52.037 -0.009 0.000 1.301 74 A CB -0.685 18.315 19.000 0.000 0.000 1.162 74 A HN 0.740 nan 8.150 nan 0.000 0.585 75 L N 1.291 122.502 121.223 -0.019 0.000 2.349 75 L HA 0.236 4.576 4.340 -0.000 0.000 0.275 75 L C 0.458 177.318 176.870 -0.016 0.000 1.115 75 L CA -0.304 54.522 54.840 -0.024 0.000 0.820 75 L CB 1.014 43.066 42.059 -0.012 0.000 1.135 75 L HN 0.709 nan 8.230 nan 0.000 0.445 76 N N 2.753 121.441 118.700 -0.021 0.000 2.372 76 N HA 0.268 5.008 4.740 -0.000 0.000 0.291 76 N C 0.379 175.885 175.510 -0.006 0.000 1.024 76 N CA -0.117 52.927 53.050 -0.010 0.000 0.873 76 N CB 0.997 39.478 38.487 -0.011 0.000 1.206 76 N HN 0.752 nan 8.380 nan 0.000 0.486 77 N N 2.199 120.899 118.700 -0.001 0.000 3.013 77 N HA -0.308 4.432 4.740 -0.000 0.000 0.183 77 N C 0.119 175.631 175.510 0.004 0.000 0.363 77 N CA 1.987 55.037 53.050 0.001 0.000 1.873 77 N CB -1.532 36.955 38.487 0.001 0.000 1.363 77 N HN 0.682 nan 8.380 nan 0.000 0.392 78 G N 0.592 109.397 108.800 0.008 0.000 4.956 78 G HA2 0.397 4.356 3.960 -0.000 0.000 0.263 78 G HA3 0.397 4.356 3.960 -0.000 0.000 0.263 78 G C -0.220 174.700 174.900 0.033 0.000 0.958 78 G CA 1.146 46.261 45.100 0.025 0.000 0.749 78 G HN 0.882 nan 8.290 nan 0.000 0.356 79 T N -1.077 113.479 114.554 0.003 0.000 2.626 79 T HA 0.602 4.952 4.350 -0.000 0.000 0.299 79 T C -1.038 173.632 174.700 -0.050 0.000 1.181 79 T CA -0.608 61.481 62.100 -0.019 0.000 1.053 79 T CB 0.878 69.737 68.868 -0.015 0.000 1.566 79 T HN -0.075 nan 8.240 nan 0.000 0.486 80 L N 2.101 123.276 121.223 -0.081 0.000 2.453 80 L HA 0.346 4.685 4.340 -0.000 0.000 0.261 80 L C 1.401 178.204 176.870 -0.111 0.000 1.179 80 L CA 0.223 54.985 54.840 -0.130 0.000 0.813 80 L CB 0.914 42.868 42.059 -0.175 0.000 1.110 80 L HN 0.875 nan 8.230 nan 0.000 0.466 81 Q N 0.534 120.243 119.800 -0.151 0.000 2.178 81 Q HA 0.042 4.382 4.340 -0.000 0.000 0.195 81 Q C -0.100 175.891 176.000 -0.016 0.000 0.960 81 Q CA 0.808 56.573 55.803 -0.062 0.000 0.843 81 Q CB -0.055 28.677 28.738 -0.009 0.000 0.927 81 Q HN 0.799 nan 8.270 nan 0.000 0.487 82 H N -1.413 117.649 119.070 -0.013 0.000 2.797 82 H HA 0.618 5.174 4.556 -0.000 0.000 0.362 82 H C -2.703 172.607 175.328 -0.031 0.000 1.183 82 H CA -2.954 53.089 56.048 -0.009 0.000 1.197 82 H CB 0.602 30.367 29.762 0.005 0.000 1.835 82 H HN -0.191 nan 8.280 nan 0.000 0.567 83 P HA 0.155 nan 4.420 nan 0.000 0.281 83 P C -0.820 176.542 177.300 0.103 0.000 1.252 83 P CA -0.327 62.769 63.100 -0.007 0.000 0.778 83 P CB 1.678 33.414 31.700 0.059 0.000 0.895 84 V N 3.640 123.520 119.914 -0.058 0.000 2.769 84 V HA 0.530 4.650 4.120 -0.000 0.000 0.312 84 V C -0.508 175.623 176.094 0.061 0.000 1.061 84 V CA -0.944 61.389 62.300 0.054 0.000 0.931 84 V CB 2.164 33.984 31.823 -0.005 0.000 1.010 84 V HN 0.513 nan 8.190 nan 0.000 0.433 85 K N 2.868 123.364 120.400 0.160 0.000 2.316 85 K HA 0.826 5.146 4.320 -0.000 0.000 0.251 85 K C -0.576 176.101 176.600 0.129 0.000 0.934 85 K CA -0.279 56.136 56.287 0.212 0.000 0.802 85 K CB 2.043 34.704 32.500 0.270 0.000 1.171 85 K HN 0.999 nan 8.250 nan 0.000 0.426 86 G N 1.364 110.235 108.800 0.118 0.000 2.753 86 G HA2 0.550 4.509 3.960 -0.000 0.000 0.297 86 G HA3 0.550 4.509 3.960 -0.000 0.000 0.297 86 G C -1.466 173.485 174.900 0.086 0.000 1.430 86 G CA -0.603 44.547 45.100 0.082 0.000 1.040 86 G HN 0.487 nan 8.290 nan 0.000 0.530 87 V N -0.750 119.213 119.914 0.083 0.000 3.040 87 V HA 0.903 5.023 4.120 -0.000 0.000 0.312 87 V C -0.912 175.261 176.094 0.131 0.000 1.115 87 V CA -1.101 61.253 62.300 0.089 0.000 0.998 87 V CB 2.243 34.104 31.823 0.064 0.000 1.042 87 V HN 1.161 nan 8.190 nan 0.000 0.433 88 H N 0.670 119.739 119.070 -0.003 0.000 3.163 88 H HA 0.321 4.877 4.556 -0.000 0.000 0.322 88 H C 0.068 175.386 175.328 -0.017 0.000 1.047 88 H CA 0.793 56.833 56.048 -0.014 0.000 1.418 88 H CB 1.852 31.594 29.762 -0.034 0.000 2.016 88 H HN 1.129 nan 8.280 nan 0.000 0.454 89 T N 2.980 117.329 114.554 -0.343 0.000 14.064 89 T HA -0.279 4.071 4.350 -0.000 0.000 0.419 89 T C 1.418 176.092 174.700 -0.042 0.000 1.441 89 T CA 2.473 64.467 62.100 -0.177 0.000 2.335 89 T CB -1.463 67.353 68.868 -0.087 0.000 2.764 89 T HN 0.815 nan 8.240 nan 0.000 0.314 90 G N 0.452 109.256 108.800 0.007 0.000 2.777 90 G HA2 0.348 4.308 3.960 -0.000 0.000 0.211 90 G HA3 0.348 4.308 3.960 -0.000 0.000 0.211 90 G C 0.334 175.257 174.900 0.038 0.000 1.149 90 G CA 0.795 45.905 45.100 0.017 0.000 0.785 90 G HN 0.686 nan 8.290 nan 0.000 0.536 91 S N 1.595 117.329 115.700 0.056 0.000 2.452 91 S HA 0.442 4.912 4.470 -0.000 0.000 0.284 91 S C -0.144 174.503 174.600 0.078 0.000 1.171 91 S CA -0.596 57.642 58.200 0.064 0.000 1.064 91 S CB 0.966 64.198 63.200 0.053 0.000 0.967 91 S HN 0.228 nan 8.310 nan 0.000 0.484 92 R N 2.647 123.207 120.500 0.101 0.000 2.215 92 R HA 0.454 4.793 4.340 -0.000 0.000 0.336 92 R C -0.754 175.642 176.300 0.160 0.000 0.996 92 R CA -0.426 55.755 56.100 0.133 0.000 0.847 92 R CB 0.670 31.064 30.300 0.157 0.000 1.127 92 R HN 0.338 nan 8.270 nan 0.000 0.465 93 V N 4.188 124.186 119.914 0.140 0.000 2.850 93 V HA 0.647 4.767 4.120 -0.000 0.000 0.315 93 V C -0.880 175.361 176.094 0.245 0.000 1.064 93 V CA -0.647 61.732 62.300 0.132 0.000 0.979 93 V CB 1.836 33.693 31.823 0.056 0.000 1.039 93 V HN 0.705 nan 8.190 nan 0.000 0.452 94 F N 5.942 125.902 119.950 0.017 0.000 2.652 94 F HA 0.657 5.184 4.527 -0.000 0.000 0.320 94 F C -1.275 174.523 175.800 -0.003 0.000 1.115 94 F CA -0.955 57.065 58.000 0.033 0.000 1.053 94 F CB 1.525 40.583 39.000 0.096 0.000 1.297 94 F HN 0.475 nan 8.300 nan 0.000 0.471 95 M N 4.836 123.920 119.600 -0.861 0.000 2.386 95 M HA 0.525 5.005 4.480 -0.000 0.000 0.293 95 M C -2.010 173.817 176.300 -0.790 0.000 1.120 95 M CA -0.690 54.177 55.300 -0.721 0.000 0.909 95 M CB 2.327 34.732 32.600 -0.325 0.000 1.661 95 M HN 0.629 nan 8.290 nan 0.000 0.452 96 Q N 3.697 123.162 119.800 -0.558 0.000 2.257 96 Q HA 0.481 4.821 4.340 -0.000 0.000 0.255 96 Q C -2.178 173.719 176.000 -0.171 0.000 0.920 96 Q CA -1.355 54.268 55.803 -0.299 0.000 0.927 96 Q CB 2.390 31.060 28.738 -0.114 0.000 1.229 96 Q HN 0.483 nan 8.270 nan 0.000 0.433 97 P HA -0.108 nan 4.420 nan 0.000 0.206 97 P C -0.608 176.665 177.300 -0.045 0.000 1.093 97 P CA 0.652 63.703 63.100 -0.082 0.000 0.703 97 P CB -0.020 31.640 31.700 -0.067 0.000 0.622 98 A N -1.300 121.507 122.820 -0.021 0.000 2.435 98 A HA -0.078 4.242 4.320 -0.000 0.000 0.686 98 A C 0.511 178.092 177.584 -0.005 0.000 0.139 98 A CA 0.245 52.279 52.037 -0.005 0.000 0.032 98 A CB -2.294 16.709 19.000 0.004 0.000 3.974 98 A HN 0.516 nan 8.150 nan 0.000 0.548 99 S N 0.749 116.451 115.700 0.003 0.000 2.558 99 S HA 0.361 4.831 4.470 -0.000 0.000 0.287 99 S C 0.546 175.149 174.600 0.005 0.000 1.321 99 S CA 0.786 58.989 58.200 0.005 0.000 1.048 99 S CB 0.028 63.233 63.200 0.007 0.000 0.844 99 S HN 1.762 nan 8.310 nan 0.000 0.512 100 E N 3.052 123.258 120.200 0.010 0.000 2.316 100 E HA 0.455 4.804 4.350 -0.000 0.000 0.275 100 E C 0.852 177.459 176.600 0.011 0.000 1.029 100 E CA -0.034 56.373 56.400 0.012 0.000 0.871 100 E CB 0.580 30.296 29.700 0.026 0.000 1.022 100 E HN 0.500 nan 8.360 nan 0.000 0.418 101 G N 2.086 110.892 108.800 0.010 0.000 2.921 101 G HA2 0.033 3.992 3.960 -0.000 0.000 0.213 101 G HA3 0.033 3.992 3.960 -0.000 0.000 0.213 101 G C 0.723 175.629 174.900 0.010 0.000 1.143 101 G CA 0.349 45.455 45.100 0.009 0.000 0.764 101 G HN 0.585 nan 8.290 nan 0.000 0.542 102 T N -1.069 113.492 114.554 0.012 0.000 3.177 102 T HA 0.389 4.739 4.350 -0.000 0.000 0.267 102 T C 0.663 175.376 174.700 0.022 0.000 0.858 102 T CA 0.585 62.694 62.100 0.014 0.000 0.846 102 T CB 0.835 69.709 68.868 0.009 0.000 1.256 102 T HN 1.253 nan 8.240 nan 0.000 0.601 103 G N 2.177 110.988 108.800 0.019 0.000 3.129 103 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 103 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 103 G C 0.070 174.969 174.900 -0.001 0.000 0.989 103 G CA -0.217 44.899 45.100 0.027 0.000 0.810 103 G HN 1.135 nan 8.290 nan 0.000 0.539 104 I N 0.954 121.501 120.570 -0.038 0.000 6.992 104 I HA -0.246 3.923 4.170 -0.000 0.000 0.126 104 I C 0.905 176.990 176.117 -0.053 0.000 1.809 104 I CA 0.860 62.115 61.300 -0.074 0.000 2.121 104 I CB -0.516 37.404 38.000 -0.134 0.000 3.531 104 I HN 1.006 nan 8.210 nan 0.000 0.194 105 I N 2.366 122.912 120.570 -0.039 0.000 2.421 105 I HA 0.687 4.856 4.170 -0.000 0.000 0.291 105 I C 0.449 176.540 176.117 -0.043 0.000 1.089 105 I CA 0.488 61.769 61.300 -0.032 0.000 1.354 105 I CB 0.728 38.716 38.000 -0.019 0.000 1.413 105 I HN 0.380 nan 8.210 nan 0.000 0.513 106 A N 4.276 127.069 122.820 -0.045 0.000 2.490 106 A HA 0.721 5.041 4.320 -0.000 0.000 0.292 106 A C -0.375 177.181 177.584 -0.047 0.000 1.047 106 A CA -0.314 51.691 52.037 -0.053 0.000 0.632 106 A CB 0.174 19.134 19.000 -0.067 0.000 1.323 106 A HN 0.967 nan 8.150 nan 0.000 0.448 107 G N -0.162 108.608 108.800 -0.050 0.000 2.444 107 G HA2 0.585 4.544 3.960 -0.000 0.000 0.268 107 G HA3 0.585 4.544 3.960 -0.000 0.000 0.268 107 G C 0.654 175.531 174.900 -0.038 0.000 1.203 107 G CA 0.309 45.384 45.100 -0.041 0.000 0.835 107 G HN 1.719 nan 8.290 nan 0.000 0.543 108 G N -0.422 108.361 108.800 -0.028 0.000 2.464 108 G HA2 0.514 4.474 3.960 -0.000 0.000 0.231 108 G HA3 0.514 4.474 3.960 -0.000 0.000 0.231 108 G C 0.801 175.685 174.900 -0.026 0.000 1.267 108 G CA 1.054 46.140 45.100 -0.024 0.000 0.863 108 G HN 2.254 nan 8.290 nan 0.000 0.559 109 A N 2.329 125.133 122.820 -0.026 0.000 1.745 109 A HA 0.210 4.529 4.320 -0.000 0.000 0.374 109 A C 1.135 178.691 177.584 -0.047 0.000 0.861 109 A CA 1.246 53.264 52.037 -0.032 0.000 0.509 109 A CB -1.870 17.112 19.000 -0.029 0.000 2.176 109 A HN 2.939 nan 8.150 nan 0.000 0.304 110 M N -0.500 119.068 119.600 -0.055 0.000 3.023 110 M HA -0.233 4.247 4.480 -0.000 0.000 0.214 110 M C 0.589 176.847 176.300 -0.070 0.000 0.575 110 M CA 2.469 57.729 55.300 -0.066 0.000 0.820 110 M CB -1.473 31.085 32.600 -0.069 0.000 2.925 110 M HN 1.437 nan 8.290 nan 0.000 0.297 111 R N 0.750 121.214 120.500 -0.060 0.000 2.397 111 R HA 0.587 4.927 4.340 -0.000 0.000 0.241 111 R C 1.531 177.797 176.300 -0.056 0.000 0.914 111 R CA 0.883 56.944 56.100 -0.065 0.000 1.071 111 R CB 0.332 30.600 30.300 -0.053 0.000 1.116 111 R HN 0.596 nan 8.270 nan 0.000 0.524 112 A N 0.087 122.881 122.820 -0.044 0.000 1.997 112 A HA 0.041 4.361 4.320 -0.000 0.000 0.214 112 A C 1.756 179.322 177.584 -0.030 0.000 1.458 112 A CA 0.536 52.556 52.037 -0.028 0.000 0.692 112 A CB -0.889 18.104 19.000 -0.012 0.000 1.145 112 A HN 0.123 nan 8.150 nan 0.000 0.515 113 V N -0.156 119.740 119.914 -0.029 0.000 2.453 113 V HA -0.208 3.912 4.120 -0.000 0.000 0.252 113 V C 2.157 178.224 176.094 -0.045 0.000 1.068 113 V CA 2.587 64.872 62.300 -0.026 0.000 1.070 113 V CB -0.477 31.322 31.823 -0.039 0.000 0.664 113 V HN 0.416 nan 8.190 nan 0.000 0.461 114 L N 0.237 121.419 121.223 -0.069 0.000 2.131 114 L HA 0.041 4.381 4.340 -0.000 0.000 0.206 114 L C 2.542 179.333 176.870 -0.133 0.000 1.087 114 L CA 2.296 57.077 54.840 -0.098 0.000 0.767 114 L CB -0.765 41.227 42.059 -0.111 0.000 0.917 114 L HN 0.527 nan 8.230 nan 0.000 0.441 115 E N -0.436 119.689 120.200 -0.125 0.000 2.076 115 E HA -0.136 4.213 4.350 -0.000 0.000 0.190 115 E C 2.103 178.659 176.600 -0.074 0.000 0.979 115 E CA 1.664 57.969 56.400 -0.158 0.000 0.807 115 E CB -0.034 29.603 29.700 -0.105 0.000 0.761 115 E HN 0.363 nan 8.360 nan 0.000 0.454 116 V N -0.563 119.332 119.914 -0.031 0.000 2.809 116 V HA 0.070 4.190 4.120 -0.000 0.000 0.256 116 V C 2.281 178.377 176.094 0.004 0.000 1.080 116 V CA 1.533 63.835 62.300 0.003 0.000 1.102 116 V CB -0.581 31.248 31.823 0.011 0.000 0.705 116 V HN 0.265 nan 8.190 nan 0.000 0.475 117 A N 0.468 123.277 122.820 -0.019 0.000 2.019 117 A HA 0.286 4.606 4.320 -0.000 0.000 0.219 117 A C 2.360 179.944 177.584 0.001 0.000 1.164 117 A CA 1.840 53.869 52.037 -0.013 0.000 0.644 117 A CB -0.964 18.015 19.000 -0.034 0.000 0.805 117 A HN 1.780 nan 8.150 nan 0.000 0.449 118 G N -1.933 106.870 108.800 0.005 0.000 2.194 118 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.236 118 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.236 118 G C 0.592 175.565 174.900 0.123 0.000 0.987 118 G CA 0.556 45.712 45.100 0.093 0.000 0.635 118 G HN 1.852 nan 8.290 nan 0.000 0.520 119 V N -0.664 119.238 119.914 -0.019 0.000 2.655 119 V HA 0.690 4.810 4.120 -0.000 0.000 0.300 119 V C 0.011 176.021 176.094 -0.140 0.000 1.044 119 V CA -0.048 62.232 62.300 -0.034 0.000 1.095 119 V CB 0.921 32.696 31.823 -0.080 0.000 0.952 119 V HN 0.405 nan 8.190 nan 0.000 0.485 120 H N 4.714 123.764 119.070 -0.032 0.000 3.013 120 H HA 0.515 5.071 4.556 -0.000 0.000 0.326 120 H C 0.413 175.723 175.328 -0.029 0.000 0.973 120 H CA 0.207 56.238 56.048 -0.028 0.000 1.369 120 H CB 1.154 30.904 29.762 -0.021 0.000 1.598 120 H HN 1.078 nan 8.280 nan 0.000 0.518 121 N N 0.176 118.891 118.700 0.025 0.000 2.460 121 N HA -0.159 4.581 4.740 -0.000 0.000 0.283 121 N C -0.601 174.893 175.510 -0.028 0.000 1.657 121 N CA 0.403 53.460 53.050 0.012 0.000 3.290 121 N CB -0.282 38.214 38.487 0.015 0.000 1.514 121 N HN 0.252 nan 8.380 nan 0.000 1.133 122 V N 1.352 121.231 119.914 -0.058 0.000 2.928 122 V HA 0.377 4.497 4.120 -0.000 0.000 0.307 122 V C 0.320 176.368 176.094 -0.076 0.000 1.105 122 V CA -0.359 61.893 62.300 -0.081 0.000 1.223 122 V CB 0.226 31.979 31.823 -0.116 0.000 0.930 122 V HN 0.244 nan 8.190 nan 0.000 0.499 123 L N 4.212 125.390 121.223 -0.076 0.000 2.325 123 L HA 0.901 5.241 4.340 -0.000 0.000 0.279 123 L C 0.370 177.180 176.870 -0.100 0.000 1.054 123 L CA 0.203 55.007 54.840 -0.059 0.000 0.804 123 L CB 0.807 42.856 42.059 -0.017 0.000 1.200 123 L HN 1.128 nan 8.230 nan 0.000 0.436 124 A N 2.538 125.312 122.820 -0.077 0.000 2.566 124 A HA 0.930 5.250 4.320 -0.000 0.000 0.292 124 A C -1.052 176.505 177.584 -0.045 0.000 1.112 124 A CA -0.697 51.287 52.037 -0.089 0.000 0.707 124 A CB 1.906 20.843 19.000 -0.106 0.000 1.302 124 A HN 0.653 nan 8.150 nan 0.000 0.409 125 K N 0.256 120.636 120.400 -0.034 0.000 2.561 125 K HA 0.619 4.939 4.320 -0.000 0.000 0.254 125 K C -1.263 175.209 176.600 -0.214 0.000 0.942 125 K CA -0.269 55.927 56.287 -0.153 0.000 0.818 125 K CB 1.924 34.270 32.500 -0.258 0.000 1.306 125 K HN 1.283 nan 8.250 nan 0.000 0.435 126 A N 4.093 126.783 122.820 -0.216 0.000 2.260 126 A HA 0.507 4.827 4.320 -0.000 0.000 0.308 126 A C -1.330 176.133 177.584 -0.203 0.000 1.254 126 A CA -0.374 51.577 52.037 -0.143 0.000 0.874 126 A CB 0.036 18.997 19.000 -0.065 0.000 1.153 126 A HN 0.650 nan 8.150 nan 0.000 0.527 127 Y N 1.579 121.901 120.300 0.037 0.000 2.458 127 Y HA 0.558 5.108 4.550 -0.000 0.000 0.322 127 Y C 1.461 177.368 175.900 0.013 0.000 1.259 127 Y CA 0.717 58.827 58.100 0.017 0.000 1.302 127 Y CB 1.364 39.827 38.460 0.004 0.000 1.314 127 Y HN 1.253 nan 8.280 nan 0.000 0.509 128 G N 0.350 109.268 108.800 0.198 0.000 2.509 128 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.256 128 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.256 128 G C -0.274 174.666 174.900 0.067 0.000 1.152 128 G CA -0.209 44.953 45.100 0.102 0.000 0.951 128 G HN 0.736 nan 8.290 nan 0.000 0.559 129 S N -0.035 115.694 115.700 0.049 0.000 2.528 129 S HA 0.493 4.963 4.470 -0.000 0.000 0.277 129 S C 1.173 175.789 174.600 0.026 0.000 1.297 129 S CA 1.200 59.420 58.200 0.033 0.000 1.052 129 S CB 0.965 64.181 63.200 0.027 0.000 0.917 129 S HN 1.451 nan 8.310 nan 0.000 0.492 130 T N 4.529 119.094 114.554 0.018 0.000 3.284 130 T HA 0.168 4.518 4.350 -0.000 0.000 0.249 130 T C 0.148 174.850 174.700 0.004 0.000 0.944 130 T CA -0.533 61.572 62.100 0.007 0.000 0.919 130 T CB -0.894 67.976 68.868 0.004 0.000 1.089 130 T HN 0.554 nan 8.240 nan 0.000 0.576 131 N N 2.736 121.440 118.700 0.007 0.000 2.415 131 N HA 0.209 4.949 4.740 -0.000 0.000 0.246 131 N C -1.449 174.056 175.510 -0.007 0.000 1.078 131 N CA -2.136 50.917 53.050 0.006 0.000 0.942 131 N CB 1.903 40.396 38.487 0.011 0.000 1.140 131 N HN 0.163 nan 8.380 nan 0.000 0.501 132 P HA -0.222 nan 4.420 nan 0.000 0.214 132 P C 1.439 178.707 177.300 -0.053 0.000 1.172 132 P CA 1.336 64.424 63.100 -0.020 0.000 0.925 132 P CB 0.195 31.901 31.700 0.010 0.000 0.793 133 I N -0.314 120.233 120.570 -0.039 0.000 2.450 133 I HA -0.273 3.897 4.170 -0.000 0.000 0.260 133 I C 1.891 177.904 176.117 -0.174 0.000 1.145 133 I CA 1.707 62.949 61.300 -0.096 0.000 1.413 133 I CB -1.146 36.792 38.000 -0.104 0.000 1.090 133 I HN 0.053 nan 8.210 nan 0.000 0.445 134 N N -0.874 117.759 118.700 -0.112 0.000 2.591 134 N HA 0.040 4.780 4.740 -0.000 0.000 0.200 134 N C 1.893 177.330 175.510 -0.121 0.000 1.040 134 N CA 1.030 54.018 53.050 -0.104 0.000 0.911 134 N CB -0.938 37.588 38.487 0.064 0.000 1.259 134 N HN 0.252 nan 8.380 nan 0.000 0.438 135 V N 1.771 121.644 119.914 -0.068 0.000 2.220 135 V HA -0.114 4.006 4.120 -0.000 0.000 0.250 135 V C 1.114 177.138 176.094 -0.117 0.000 1.056 135 V CA 1.643 63.905 62.300 -0.064 0.000 1.016 135 V CB -0.656 31.142 31.823 -0.043 0.000 0.639 135 V HN 0.119 nan 8.190 nan 0.000 0.446 136 V N 3.142 122.972 119.914 -0.140 0.000 2.382 136 V HA 0.361 4.481 4.120 -0.000 0.000 0.250 136 V C 0.894 176.766 176.094 -0.369 0.000 1.069 136 V CA 1.439 63.622 62.300 -0.195 0.000 1.130 136 V CB -0.554 31.181 31.823 -0.147 0.000 1.165 136 V HN 0.909 nan 8.190 nan 0.000 0.483 137 R N 3.545 123.825 120.500 -0.367 0.000 1.476 137 R HA -0.044 4.296 4.340 -0.000 0.000 0.052 137 R C 1.633 177.751 176.300 -0.303 0.000 0.813 137 R CA 0.902 56.695 56.100 -0.512 0.000 3.520 137 R CB -1.339 28.539 30.300 -0.703 0.000 0.726 137 R HN 0.671 nan 8.270 nan 0.000 0.580 138 A N 0.723 123.423 122.820 -0.199 0.000 1.933 138 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 138 A C 2.063 179.617 177.584 -0.050 0.000 1.175 138 A CA 2.507 54.511 52.037 -0.055 0.000 0.628 138 A CB -0.818 18.189 19.000 0.011 0.000 0.814 138 A HN 0.713 nan 8.150 nan 0.000 0.444 139 T N -2.093 112.412 114.554 -0.082 0.000 2.852 139 T HA -0.042 4.307 4.350 -0.000 0.000 0.256 139 T C 1.757 176.416 174.700 -0.067 0.000 1.038 139 T CA 1.227 63.288 62.100 -0.065 0.000 1.141 139 T CB -0.466 68.357 68.868 -0.075 0.000 0.869 139 T HN 0.106 nan 8.240 nan 0.000 0.439 140 I N 2.676 123.189 120.570 -0.094 0.000 2.068 140 I HA -0.220 3.949 4.170 -0.000 0.000 0.238 140 I C 2.557 178.656 176.117 -0.030 0.000 1.046 140 I CA 2.027 63.292 61.300 -0.059 0.000 1.306 140 I CB -0.605 37.354 38.000 -0.069 0.000 1.023 140 I HN 0.347 nan 8.210 nan 0.000 0.399 141 D N 0.112 120.488 120.400 -0.040 0.000 2.203 141 D HA -0.175 4.464 4.640 -0.000 0.000 0.199 141 D C 2.060 178.365 176.300 0.008 0.000 0.997 141 D CA 1.566 55.564 54.000 -0.002 0.000 0.863 141 D CB -0.206 40.596 40.800 0.004 0.000 0.928 141 D HN 0.502 nan 8.370 nan 0.000 0.458 142 G N -0.208 108.590 108.800 -0.004 0.000 2.679 142 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.212 142 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.212 142 G C 1.695 176.589 174.900 -0.011 0.000 1.137 142 G CA 0.008 45.111 45.100 0.004 0.000 0.787 142 G HN 0.259 nan 8.290 nan 0.000 0.534 143 L N -0.779 120.433 121.223 -0.018 0.000 2.388 143 L HA 0.200 4.540 4.340 -0.000 0.000 0.209 143 L C 2.472 179.338 176.870 -0.008 0.000 1.061 143 L CA 0.413 55.236 54.840 -0.028 0.000 0.834 143 L CB -0.265 41.773 42.059 -0.035 0.000 1.029 143 L HN 0.234 nan 8.230 nan 0.000 0.473 144 E N 1.950 122.155 120.200 0.007 0.000 2.026 144 E HA -0.320 4.029 4.350 -0.000 0.000 0.206 144 E C 1.774 178.390 176.600 0.026 0.000 1.028 144 E CA 2.262 58.674 56.400 0.019 0.000 0.845 144 E CB -0.265 29.453 29.700 0.029 0.000 0.772 144 E HN 0.558 nan 8.360 nan 0.000 0.462 145 N N 1.624 120.344 118.700 0.033 0.000 2.192 145 N HA -0.253 4.487 4.740 -0.000 0.000 0.188 145 N C 1.391 176.937 175.510 0.061 0.000 1.013 145 N CA 1.122 54.199 53.050 0.046 0.000 0.863 145 N CB -0.982 37.535 38.487 0.052 0.000 0.990 145 N HN 0.351 nan 8.380 nan 0.000 0.430 146 M N 2.162 121.793 119.600 0.052 0.000 2.290 146 M HA -0.059 4.421 4.480 -0.000 0.000 0.356 146 M C -0.767 175.583 176.300 0.083 0.000 1.448 146 M CA -0.128 55.213 55.300 0.069 0.000 0.993 146 M CB 0.249 32.823 32.600 -0.044 0.000 1.934 146 M HN 0.154 nan 8.290 nan 0.000 0.461 147 N N 3.404 122.203 118.700 0.165 0.000 2.495 147 N HA 0.294 5.034 4.740 -0.000 0.000 0.280 147 N C -0.946 174.623 175.510 0.097 0.000 1.168 147 N CA -0.658 52.459 53.050 0.113 0.000 0.978 147 N CB 0.746 39.290 38.487 0.094 0.000 1.191 147 N HN 0.681 nan 8.380 nan 0.000 0.497 148 S N -0.127 115.608 115.700 0.059 0.000 2.629 148 S HA 0.052 4.522 4.470 -0.000 0.000 0.302 148 S C -1.633 173.001 174.600 0.056 0.000 1.244 148 S CA -0.656 57.572 58.200 0.045 0.000 1.098 148 S CB 0.339 63.558 63.200 0.031 0.000 0.858 148 S HN 0.589 nan 8.310 nan 0.000 0.502 149 P HA -0.075 nan 4.420 nan 0.000 0.212 149 P C 1.252 178.576 177.300 0.040 0.000 1.171 149 P CA 0.946 64.085 63.100 0.065 0.000 0.892 149 P CB -0.017 31.721 31.700 0.062 0.000 0.769 150 E N -0.442 119.775 120.200 0.029 0.000 2.478 150 E HA -0.015 4.335 4.350 -0.000 0.000 0.198 150 E C 0.952 177.563 176.600 0.018 0.000 1.046 150 E CA 0.650 57.063 56.400 0.021 0.000 0.870 150 E CB -0.441 29.268 29.700 0.015 0.000 0.818 150 E HN 0.199 nan 8.360 nan 0.000 0.527 151 M N 1.405 121.017 119.600 0.021 0.000 2.692 151 M HA 0.111 4.591 4.480 -0.000 0.000 0.372 151 M C 1.395 177.707 176.300 0.020 0.000 1.192 151 M CA 0.005 55.316 55.300 0.018 0.000 0.928 151 M CB 0.811 33.421 32.600 0.017 0.000 1.366 151 M HN 0.050 nan 8.290 nan 0.000 0.517 152 V N -1.639 118.288 119.914 0.022 0.000 2.809 152 V HA -0.004 4.116 4.120 -0.000 0.000 0.256 152 V C 2.456 178.559 176.094 0.014 0.000 1.080 152 V CA 1.504 63.817 62.300 0.021 0.000 1.102 152 V CB -1.521 30.315 31.823 0.022 0.000 0.705 152 V HN 0.411 nan 8.190 nan 0.000 0.475 153 A N 1.029 123.856 122.820 0.013 0.000 2.042 153 A HA -0.149 4.171 4.320 -0.000 0.000 0.222 153 A C 2.531 180.121 177.584 0.009 0.000 1.167 153 A CA 2.663 54.706 52.037 0.010 0.000 0.649 153 A CB -1.093 17.913 19.000 0.009 0.000 0.809 153 A HN 1.081 nan 8.150 nan 0.000 0.457 154 A N 0.742 123.568 122.820 0.011 0.000 1.879 154 A HA -0.385 3.934 4.320 -0.000 0.000 0.234 154 A C 1.942 179.531 177.584 0.008 0.000 1.742 154 A CA 3.269 55.312 52.037 0.010 0.000 0.775 154 A CB -0.702 18.305 19.000 0.013 0.000 0.849 154 A HN 0.660 nan 8.150 nan 0.000 0.487 155 K N -0.482 119.923 120.400 0.008 0.000 2.262 155 K HA 0.183 4.503 4.320 -0.000 0.000 0.200 155 K C 1.322 177.925 176.600 0.005 0.000 1.049 155 K CA 0.320 56.611 56.287 0.006 0.000 0.979 155 K CB -0.224 32.279 32.500 0.005 0.000 0.773 155 K HN 0.386 nan 8.250 nan 0.000 0.474 156 R N 0.559 121.062 120.500 0.005 0.000 3.213 156 R HA 0.023 4.363 4.340 -0.000 0.000 0.284 156 R C 1.547 177.850 176.300 0.005 0.000 1.096 156 R CA 1.343 57.446 56.100 0.005 0.000 1.168 156 R CB -0.849 29.455 30.300 0.006 0.000 1.133 156 R HN 0.435 nan 8.270 nan 0.000 0.540 157 G N 0.649 109.451 108.800 0.004 0.000 4.217 157 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.366 157 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.366 157 G C 0.296 175.198 174.900 0.004 0.000 1.707 157 G CA 1.664 46.766 45.100 0.004 0.000 1.697 157 G HN 0.716 nan 8.290 nan 0.000 0.855 158 K N 0.000 120.402 120.400 0.004 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.289 56.287 0.003 0.000 0.838 158 K CB 0.000 32.502 32.500 0.004 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543