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 3huy_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.715 176.600 0.191 0.000 1.382 2 E CA 0.000 56.559 56.400 0.264 0.000 0.976 2 E CB 0.000 29.834 29.700 0.224 0.000 0.812 3 Q N 1.357 121.233 119.800 0.127 0.000 2.465 3 Q HA 0.284 4.624 4.340 0.000 0.000 0.237 3 Q C -1.446 174.362 176.000 -0.321 0.000 1.051 3 Q CA -0.484 55.329 55.803 0.017 0.000 0.874 3 Q CB 0.670 29.416 28.738 0.014 0.000 1.207 3 Q HN 0.200 nan 8.270 nan 0.000 0.508 4 Y N 1.394 121.229 120.300 -0.776 0.000 2.620 4 Y HA -0.065 4.485 4.550 -0.000 0.000 0.330 4 Y C -0.203 175.652 175.900 -0.074 0.000 1.186 4 Y CA -0.403 57.146 58.100 -0.918 0.000 1.467 4 Y CB 0.001 38.208 38.460 -0.422 0.000 1.262 4 Y HN 0.458 nan 8.280 nan 0.000 0.550 5 Y N 2.059 122.463 120.300 0.172 0.000 2.328 5 Y HA 0.643 5.193 4.550 -0.000 0.000 0.337 5 Y C 0.188 176.204 175.900 0.193 0.000 1.008 5 Y CA -0.738 57.521 58.100 0.265 0.000 1.129 5 Y CB 1.120 39.748 38.460 0.280 0.000 1.185 5 Y HN 0.706 nan 8.280 nan 0.000 0.476 6 G N 3.664 112.086 108.800 -0.629 0.000 2.683 6 G HA2 0.367 4.327 3.960 0.000 0.000 0.299 6 G HA3 0.367 4.327 3.960 0.000 0.000 0.299 6 G C -1.327 173.091 174.900 -0.804 0.000 1.432 6 G CA -0.676 44.085 45.100 -0.564 0.000 0.978 6 G HN 0.544 nan 8.290 nan 0.000 0.513 7 T N 1.947 116.136 114.554 -0.608 0.000 2.727 7 T HA 0.527 4.877 4.350 0.000 0.000 0.298 7 T C 1.003 175.605 174.700 -0.164 0.000 0.942 7 T CA 0.047 61.946 62.100 -0.334 0.000 0.997 7 T CB 1.224 70.031 68.868 -0.101 0.000 0.917 7 T HN 0.694 nan 8.240 nan 0.000 0.487 8 G N 2.479 111.200 108.800 -0.132 0.000 2.569 8 G HA2 0.560 4.520 3.960 0.000 0.000 0.249 8 G HA3 0.560 4.520 3.960 0.000 0.000 0.249 8 G C -0.315 174.563 174.900 -0.037 0.000 1.216 8 G CA -0.437 44.616 45.100 -0.078 0.000 0.845 8 G HN 0.756 nan 8.290 nan 0.000 0.568 9 R N 0.075 120.561 120.500 -0.023 0.000 4.920 9 R HA 0.392 4.731 4.340 0.000 0.000 0.241 9 R C -1.432 174.864 176.300 -0.007 0.000 0.971 9 R CA -0.770 55.325 56.100 -0.008 0.000 1.351 9 R CB 0.807 31.106 30.300 -0.002 0.000 1.208 9 R HN 0.780 nan 8.270 nan 0.000 0.653 10 R N 4.198 124.696 120.500 -0.003 0.000 6.649 10 R HA -0.003 4.337 4.340 0.000 0.000 0.266 10 R C -1.619 174.677 176.300 -0.006 0.000 0.851 10 R CA 0.123 56.221 56.100 -0.004 0.000 1.706 10 R CB 0.432 30.727 30.300 -0.008 0.000 1.206 10 R HN 0.862 nan 8.270 nan 0.000 0.797 11 K N 3.499 123.897 120.400 -0.004 0.000 3.419 11 K HA -0.242 4.078 4.320 0.000 0.000 0.272 11 K C -0.160 176.437 176.600 -0.005 0.000 0.973 11 K CA 1.653 57.937 56.287 -0.006 0.000 0.749 11 K CB -0.481 32.012 32.500 -0.011 0.000 1.403 11 K HN 0.816 nan 8.250 nan 0.000 0.456 12 E N -3.938 116.262 120.200 -0.000 0.000 4.153 12 E HA -0.203 4.147 4.350 0.000 0.000 0.376 12 E C -0.421 176.184 176.600 0.007 0.000 0.598 12 E CA 1.688 58.090 56.400 0.003 0.000 1.343 12 E CB -1.546 28.155 29.700 0.001 0.000 1.793 12 E HN 0.716 nan 8.360 nan 0.000 0.392 13 A N 0.537 123.360 122.820 0.006 0.000 2.312 13 A HA 0.683 5.003 4.320 0.000 0.000 0.326 13 A C -0.190 177.399 177.584 0.009 0.000 1.172 13 A CA -0.132 51.913 52.037 0.012 0.000 0.821 13 A CB 1.672 20.680 19.000 0.012 0.000 1.166 13 A HN 0.034 nan 8.150 nan 0.000 0.493 14 V N 1.362 121.283 119.914 0.011 0.000 2.524 14 V HA 0.664 4.784 4.120 0.000 0.000 0.297 14 V C -0.139 175.950 176.094 -0.007 0.000 1.035 14 V CA -0.093 62.208 62.300 0.003 0.000 0.867 14 V CB 1.547 33.376 31.823 0.011 0.000 1.004 14 V HN 1.338 nan 8.190 nan 0.000 0.426 15 A N 5.482 128.283 122.820 -0.032 0.000 2.357 15 A HA 0.700 5.020 4.320 0.000 0.000 0.295 15 A C -0.209 177.288 177.584 -0.145 0.000 1.121 15 A CA -0.727 51.267 52.037 -0.070 0.000 0.742 15 A CB 0.880 19.860 19.000 -0.033 0.000 1.181 15 A HN 0.772 nan 8.150 nan 0.000 0.454 16 R N 1.801 122.186 120.500 -0.192 0.000 2.288 16 R HA 0.349 4.689 4.340 0.000 0.000 0.330 16 R C -0.724 175.220 176.300 -0.593 0.000 1.069 16 R CA -0.120 55.827 56.100 -0.255 0.000 0.941 16 R CB 0.744 30.975 30.300 -0.114 0.000 0.998 16 R HN 0.455 nan 8.270 nan 0.000 0.452 17 V N 5.769 125.394 119.914 -0.481 0.000 2.439 17 V HA 0.413 4.533 4.120 0.000 0.000 0.282 17 V C -0.022 176.015 176.094 -0.096 0.000 1.039 17 V CA -0.251 61.806 62.300 -0.406 0.000 0.913 17 V CB 0.784 32.454 31.823 -0.256 0.000 0.983 17 V HN 0.566 nan 8.190 nan 0.000 0.460 18 F N 4.359 124.320 119.950 0.018 0.000 2.577 18 F HA 0.695 5.222 4.527 0.000 0.000 0.318 18 F C -0.256 175.587 175.800 0.072 0.000 1.065 18 F CA -1.212 56.859 58.000 0.119 0.000 0.929 18 F CB 2.227 41.351 39.000 0.205 0.000 1.237 18 F HN 0.174 nan 8.300 nan 0.000 0.468 19 L N 2.941 124.336 121.223 0.287 0.000 2.529 19 L HA 0.429 4.769 4.340 0.000 0.000 0.258 19 L C -1.098 175.916 176.870 0.240 0.000 1.032 19 L CA -0.589 54.374 54.840 0.206 0.000 0.899 19 L CB 1.520 43.550 42.059 -0.048 0.000 1.174 19 L HN 0.567 nan 8.230 nan 0.000 0.458 20 R N 2.215 122.824 120.500 0.181 0.000 2.755 20 R HA 0.361 4.701 4.340 0.000 0.000 0.268 20 R C -2.512 173.779 176.300 -0.015 0.000 1.295 20 R CA -1.690 54.452 56.100 0.071 0.000 1.379 20 R CB -0.062 30.278 30.300 0.067 0.000 1.170 20 R HN 0.172 nan 8.270 nan 0.000 0.584 21 P HA -0.225 nan 4.420 nan 0.000 0.268 21 P C 0.461 177.660 177.300 -0.168 0.000 1.140 21 P CA 1.151 64.026 63.100 -0.374 0.000 0.751 21 P CB 0.648 31.993 31.700 -0.592 0.000 0.740 22 G N 2.404 111.128 108.800 -0.126 0.000 2.718 22 G HA2 -0.046 3.914 3.960 0.000 0.000 0.123 22 G HA3 -0.046 3.914 3.960 0.000 0.000 0.123 22 G C 0.450 175.325 174.900 -0.042 0.000 1.042 22 G CA -0.059 45.000 45.100 -0.069 0.000 1.397 22 G HN 0.492 nan 8.290 nan 0.000 0.611 23 N N 0.589 119.278 118.700 -0.019 0.000 2.348 23 N HA 0.336 5.076 4.740 0.000 0.000 0.183 23 N C 1.458 176.966 175.510 -0.003 0.000 1.094 23 N CA 0.724 53.768 53.050 -0.010 0.000 0.885 23 N CB 1.716 40.200 38.487 -0.005 0.000 1.065 23 N HN 1.046 nan 8.380 nan 0.000 0.472 24 G N 2.126 110.927 108.800 0.002 0.000 2.313 24 G HA2 -0.300 3.660 3.960 0.000 0.000 0.215 24 G HA3 -0.300 3.660 3.960 0.000 0.000 0.215 24 G C 0.029 174.909 174.900 -0.034 0.000 1.023 24 G CA -0.011 45.084 45.100 -0.008 0.000 0.626 24 G HN 0.427 nan 8.290 nan 0.000 0.503 25 K N 0.741 121.135 120.400 -0.010 0.000 2.550 25 K HA 0.402 4.722 4.320 0.000 0.000 0.280 25 K C -0.291 176.305 176.600 -0.007 0.000 0.987 25 K CA 0.197 56.486 56.287 0.003 0.000 1.048 25 K CB 1.173 33.686 32.500 0.022 0.000 0.879 25 K HN 0.304 nan 8.250 nan 0.000 0.491 26 V N 3.491 123.402 119.914 -0.005 0.000 2.378 26 V HA 0.173 4.293 4.120 0.000 0.000 0.288 26 V C -0.457 175.708 176.094 0.119 0.000 1.016 26 V CA -0.795 61.502 62.300 -0.006 0.000 0.840 26 V CB 1.744 33.409 31.823 -0.264 0.000 0.994 26 V HN 0.916 nan 8.190 nan 0.000 0.431 27 T N 4.900 119.540 114.554 0.143 0.000 2.767 27 T HA 0.574 4.924 4.350 0.000 0.000 0.288 27 T C -0.308 174.498 174.700 0.177 0.000 0.963 27 T CA -0.298 61.910 62.100 0.180 0.000 1.019 27 T CB 1.255 70.256 68.868 0.221 0.000 0.923 27 T HN 0.379 nan 8.240 nan 0.000 0.468 28 V N 4.394 124.335 119.914 0.045 0.000 2.419 28 V HA 0.355 4.475 4.120 0.000 0.000 0.287 28 V C -0.225 175.713 176.094 -0.260 0.000 1.017 28 V CA -1.246 60.989 62.300 -0.108 0.000 0.844 28 V CB 0.879 32.654 31.823 -0.081 0.000 1.011 28 V HN 0.999 nan 8.190 nan 0.000 0.429 29 N N 3.206 121.780 118.700 -0.211 0.000 2.746 29 N HA -0.154 4.586 4.740 0.000 0.000 0.250 29 N C 1.037 176.467 175.510 -0.133 0.000 1.055 29 N CA 1.304 54.220 53.050 -0.222 0.000 0.699 29 N CB -1.088 37.120 38.487 -0.465 0.000 0.919 29 N HN 1.617 nan 8.380 nan 0.000 0.548 30 G N -0.797 108.020 108.800 0.028 0.000 2.321 30 G HA2 -0.343 3.617 3.960 0.000 0.000 0.287 30 G HA3 -0.343 3.617 3.960 0.000 0.000 0.287 30 G C -0.165 174.716 174.900 -0.032 0.000 1.018 30 G CA 0.914 46.025 45.100 0.018 0.000 0.855 30 G HN 0.766 nan 8.290 nan 0.000 0.507 31 Q N -0.348 119.419 119.800 -0.056 0.000 2.268 31 Q HA 0.331 4.671 4.340 0.000 0.000 0.266 31 Q C -0.685 175.303 176.000 -0.020 0.000 1.006 31 Q CA -0.935 54.836 55.803 -0.053 0.000 0.824 31 Q CB 1.305 29.978 28.738 -0.108 0.000 1.306 31 Q HN 0.229 nan 8.270 nan 0.000 0.424 32 D N 2.230 122.639 120.400 0.016 0.000 2.515 32 D HA -0.124 4.516 4.640 0.000 0.000 0.232 32 D C 0.756 177.090 176.300 0.057 0.000 1.157 32 D CA 0.443 54.475 54.000 0.054 0.000 0.871 32 D CB 0.551 41.383 40.800 0.053 0.000 1.200 32 D HN 0.543 nan 8.370 nan 0.000 0.466 33 F N 4.159 124.069 119.950 -0.065 0.000 2.024 33 F HA -0.298 4.229 4.527 0.000 0.000 0.296 33 F C 1.563 177.282 175.800 -0.135 0.000 1.137 33 F CA 1.987 59.908 58.000 -0.132 0.000 1.200 33 F CB -0.558 38.400 39.000 -0.069 0.000 0.954 33 F HN 0.446 nan 8.300 nan 0.000 0.497 34 N N -0.077 118.551 118.700 -0.120 0.000 2.485 34 N HA -0.008 4.732 4.740 0.000 0.000 0.199 34 N C 1.262 176.728 175.510 -0.074 0.000 1.236 34 N CA 0.494 53.445 53.050 -0.164 0.000 0.852 34 N CB -0.062 38.444 38.487 0.032 0.000 1.018 34 N HN 0.607 nan 8.380 nan 0.000 0.457 35 E N -0.768 119.392 120.200 -0.066 0.000 2.290 35 E HA -0.052 4.298 4.350 0.000 0.000 0.199 35 E C 0.821 177.440 176.600 0.031 0.000 0.912 35 E CA 0.102 56.500 56.400 -0.003 0.000 0.924 35 E CB 0.050 29.759 29.700 0.015 0.000 0.901 35 E HN 0.371 nan 8.360 nan 0.000 0.487 36 Y N -0.054 120.117 120.300 -0.215 0.000 2.519 36 Y HA 0.157 4.707 4.550 -0.000 0.000 0.287 36 Y C 0.116 176.026 175.900 0.016 0.000 1.128 36 Y CA 0.566 58.541 58.100 -0.208 0.000 1.282 36 Y CB 0.305 38.511 38.460 -0.424 0.000 1.027 36 Y HN -0.046 nan 8.280 nan 0.000 0.551 37 F N 1.296 121.079 119.950 -0.279 0.000 2.798 37 F HA 0.231 4.758 4.527 -0.000 0.000 0.333 37 F C 0.553 176.213 175.800 -0.234 0.000 1.324 37 F CA -0.800 56.980 58.000 -0.367 0.000 1.183 37 F CB 0.171 38.865 39.000 -0.511 0.000 1.132 37 F HN -0.226 nan 8.300 nan 0.000 0.521 38 Q N 1.577 121.390 119.800 0.021 0.000 2.359 38 Q HA 0.157 4.497 4.340 0.000 0.000 0.249 38 Q C 0.859 176.847 176.000 -0.020 0.000 1.181 38 Q CA 0.477 56.279 55.803 -0.001 0.000 0.897 38 Q CB 0.724 29.467 28.738 0.008 0.000 1.424 38 Q HN 0.859 nan 8.270 nan 0.000 0.478 39 G N 3.792 112.576 108.800 -0.025 0.000 2.164 39 G HA2 -0.202 3.758 3.960 0.000 0.000 0.212 39 G HA3 -0.202 3.758 3.960 0.000 0.000 0.212 39 G C -0.134 174.729 174.900 -0.062 0.000 1.031 39 G CA -0.349 44.730 45.100 -0.035 0.000 0.730 39 G HN 0.554 nan 8.290 nan 0.000 0.501 40 L N 1.473 122.649 121.223 -0.078 0.000 2.321 40 L HA 0.256 4.596 4.340 0.000 0.000 0.272 40 L C 1.944 178.753 176.870 -0.102 0.000 1.050 40 L CA -0.876 53.884 54.840 -0.133 0.000 0.893 40 L CB 1.239 43.148 42.059 -0.250 0.000 1.272 40 L HN 0.033 nan 8.230 nan 0.000 0.435 41 V N 1.566 121.433 119.914 -0.078 0.000 2.469 41 V HA -0.212 3.908 4.120 0.000 0.000 0.251 41 V C 2.168 178.227 176.094 -0.059 0.000 1.064 41 V CA 1.524 63.793 62.300 -0.051 0.000 1.066 41 V CB -0.669 31.129 31.823 -0.042 0.000 0.667 41 V HN 0.731 nan 8.190 nan 0.000 0.461 42 R N -0.231 120.209 120.500 -0.099 0.000 2.356 42 R HA 0.258 4.598 4.340 0.000 0.000 0.234 42 R C 1.767 177.982 176.300 -0.142 0.000 0.929 42 R CA 0.627 56.662 56.100 -0.107 0.000 1.084 42 R CB 0.072 30.298 30.300 -0.122 0.000 1.105 42 R HN 0.521 nan 8.270 nan 0.000 0.515 43 A N 0.176 122.909 122.820 -0.144 0.000 1.911 43 A HA -0.055 4.265 4.320 0.000 0.000 0.212 43 A C 1.918 179.566 177.584 0.107 0.000 1.189 43 A CA 0.869 52.823 52.037 -0.138 0.000 0.639 43 A CB -0.404 18.482 19.000 -0.189 0.000 0.839 43 A HN 0.229 nan 8.150 nan 0.000 0.449 44 V N -2.193 117.793 119.914 0.120 0.000 2.944 44 V HA -0.120 4.000 4.120 0.000 0.000 0.265 44 V C 2.083 178.244 176.094 0.111 0.000 1.125 44 V CA 1.848 64.254 62.300 0.176 0.000 1.145 44 V CB -1.479 30.409 31.823 0.108 0.000 0.725 44 V HN 0.487 nan 8.190 nan 0.000 0.510 45 A N 0.120 122.976 122.820 0.059 0.000 2.123 45 A HA 0.506 4.826 4.320 0.000 0.000 0.214 45 A C 2.363 179.926 177.584 -0.034 0.000 1.152 45 A CA 1.060 53.098 52.037 0.002 0.000 0.728 45 A CB -0.564 18.425 19.000 -0.018 0.000 0.814 45 A HN 0.958 nan 8.150 nan 0.000 0.464 46 A N -0.666 122.186 122.820 0.052 0.000 2.125 46 A HA 0.067 4.387 4.320 0.000 0.000 0.219 46 A C 1.656 179.204 177.584 -0.059 0.000 1.156 46 A CA 1.367 53.432 52.037 0.047 0.000 0.671 46 A CB -0.297 18.874 19.000 0.285 0.000 0.794 46 A HN 0.390 nan 8.150 nan 0.000 0.459 47 L N -1.598 119.583 121.223 -0.070 0.000 2.556 47 L HA 0.193 4.533 4.340 0.000 0.000 0.226 47 L C 1.730 178.507 176.870 -0.155 0.000 1.089 47 L CA 0.713 55.467 54.840 -0.143 0.000 0.864 47 L CB -0.418 41.559 42.059 -0.138 0.000 1.067 47 L HN 0.136 nan 8.230 nan 0.000 0.477 48 E N 0.469 120.572 120.200 -0.161 0.000 2.394 48 E HA -0.181 4.169 4.350 0.000 0.000 0.202 48 E C -0.803 175.744 176.600 -0.088 0.000 1.029 48 E CA 1.117 57.451 56.400 -0.109 0.000 0.855 48 E CB -0.824 28.852 29.700 -0.039 0.000 0.770 48 E HN 0.398 nan 8.360 nan 0.000 0.527 49 P HA -0.104 nan 4.420 nan 0.000 0.222 49 P C 1.206 178.554 177.300 0.080 0.000 1.153 49 P CA 0.826 63.915 63.100 -0.017 0.000 0.798 49 P CB 0.072 31.653 31.700 -0.198 0.000 0.796 50 L N -0.938 120.270 121.223 -0.024 0.000 2.187 50 L HA -0.139 4.201 4.340 0.000 0.000 0.213 50 L C 2.783 179.670 176.870 0.028 0.000 1.100 50 L CA 1.312 56.144 54.840 -0.013 0.000 0.765 50 L CB -0.802 41.225 42.059 -0.053 0.000 0.904 50 L HN -0.080 nan 8.230 nan 0.000 0.437 51 R N 0.442 120.973 120.500 0.052 0.000 2.075 51 R HA -0.045 4.295 4.340 0.000 0.000 0.232 51 R C 2.400 178.726 176.300 0.044 0.000 1.126 51 R CA 1.399 57.532 56.100 0.055 0.000 0.963 51 R CB -0.760 29.584 30.300 0.075 0.000 0.858 51 R HN 0.313 nan 8.270 nan 0.000 0.435 52 A N -0.058 122.806 122.820 0.074 0.000 2.121 52 A HA -0.066 4.254 4.320 0.000 0.000 0.218 52 A C 1.906 179.433 177.584 -0.095 0.000 1.154 52 A CA 1.591 53.627 52.037 -0.003 0.000 0.679 52 A CB -0.427 18.588 19.000 0.025 0.000 0.795 52 A HN 0.216 nan 8.150 nan 0.000 0.458 53 V N -5.345 114.533 119.914 -0.060 0.000 2.868 53 V HA 0.327 4.447 4.120 0.000 0.000 0.227 53 V C 0.967 177.082 176.094 0.036 0.000 1.136 53 V CA 1.051 63.296 62.300 -0.091 0.000 1.206 53 V CB 0.243 32.085 31.823 0.032 0.000 0.997 53 V HN 0.318 nan 8.190 nan 0.000 0.505 54 D N -0.610 119.835 120.400 0.076 0.000 4.432 54 D HA -0.043 4.597 4.640 0.000 0.000 0.104 54 D C 0.981 177.344 176.300 0.105 0.000 0.397 54 D CA 0.725 54.776 54.000 0.086 0.000 0.577 54 D CB -0.928 39.932 40.800 0.100 0.000 1.641 54 D HN 0.705 nan 8.370 nan 0.000 0.021 55 A N 1.895 124.791 122.820 0.127 0.000 3.004 55 A HA 0.148 4.468 4.320 0.000 0.000 0.254 55 A C 1.655 179.288 177.584 0.082 0.000 1.857 55 A CA 0.121 52.257 52.037 0.165 0.000 1.460 55 A CB -1.050 18.031 19.000 0.135 0.000 0.963 55 A HN 0.400 nan 8.150 nan 0.000 0.624 56 L N -0.273 120.986 121.223 0.060 0.000 2.549 56 L HA 0.046 4.386 4.340 0.000 0.000 0.230 56 L C 1.280 178.164 176.870 0.023 0.000 1.162 56 L CA 1.324 56.181 54.840 0.028 0.000 0.834 56 L CB 0.092 42.168 42.059 0.027 0.000 0.947 56 L HN 0.627 nan 8.230 nan 0.000 0.452 57 G N -3.748 105.083 108.800 0.052 0.000 4.553 57 G HA2 -0.033 3.927 3.960 0.000 0.000 0.222 57 G HA3 -0.033 3.927 3.960 0.000 0.000 0.222 57 G C 0.219 175.144 174.900 0.041 0.000 0.795 57 G CA 0.012 45.136 45.100 0.040 0.000 1.181 57 G HN 0.377 nan 8.290 nan 0.000 0.766 58 H N -0.630 118.494 119.070 0.090 0.000 2.536 58 H HA 0.754 5.310 4.556 0.000 0.000 0.276 58 H C 0.131 175.268 175.328 -0.318 0.000 1.019 58 H CA 0.347 56.354 56.048 -0.068 0.000 1.159 58 H CB 0.050 nan 29.762 nan 0.000 1.373 58 H HN 0.327 nan 8.280 nan 0.000 0.584 59 F N -0.793 119.084 119.950 -0.122 0.000 2.645 59 F HA 0.434 4.961 4.527 0.000 0.000 0.310 59 F C -1.015 174.724 175.800 -0.100 0.000 1.102 59 F CA -1.582 56.329 58.000 -0.149 0.000 0.952 59 F CB 2.340 41.205 39.000 -0.224 0.000 1.326 59 F HN 0.049 nan 8.300 nan 0.000 0.456 60 D N 2.038 122.518 120.400 0.132 0.000 2.483 60 D HA 0.352 4.992 4.640 0.000 0.000 0.281 60 D C -0.335 176.032 176.300 0.111 0.000 1.174 60 D CA -0.119 53.927 54.000 0.078 0.000 0.938 60 D CB 1.310 42.140 40.800 0.049 0.000 1.002 60 D HN 0.651 nan 8.370 nan 0.000 0.501 61 A N 2.531 125.385 122.820 0.057 0.000 2.512 61 A HA -0.070 4.250 4.320 0.000 0.000 0.278 61 A C -0.380 177.269 177.584 0.108 0.000 1.128 61 A CA 0.330 52.385 52.037 0.028 0.000 0.818 61 A CB -0.557 18.378 19.000 -0.108 0.000 1.044 61 A HN 0.437 nan 8.150 nan 0.000 0.526 62 Y N 3.878 124.206 120.300 0.046 0.000 2.335 62 Y HA 0.679 5.229 4.550 -0.000 0.000 0.339 62 Y C -0.443 175.418 175.900 -0.066 0.000 0.987 62 Y CA -1.446 56.684 58.100 0.049 0.000 1.140 62 Y CB 0.581 39.142 38.460 0.169 0.000 1.173 62 Y HN 0.565 nan 8.280 nan 0.000 0.486 63 I N 3.770 124.005 120.570 -0.558 0.000 3.074 63 I HA 0.428 4.598 4.170 0.000 0.000 0.310 63 I C -0.791 174.928 176.117 -0.664 0.000 1.153 63 I CA -1.133 59.762 61.300 -0.675 0.000 0.993 63 I CB 2.702 40.511 38.000 -0.319 0.000 1.237 63 I HN 0.504 nan 8.210 nan 0.000 0.443 64 T N 2.916 117.146 114.554 -0.540 0.000 3.089 64 T HA 0.383 4.733 4.350 0.000 0.000 0.340 64 T C -1.512 173.075 174.700 -0.189 0.000 1.008 64 T CA -0.396 61.497 62.100 -0.346 0.000 1.096 64 T CB 0.780 69.454 68.868 -0.323 0.000 1.024 64 T HN 0.416 nan 8.240 nan 0.000 0.477 65 V N 6.472 126.328 119.914 -0.096 0.000 2.481 65 V HA 0.748 4.868 4.120 0.000 0.000 0.286 65 V C -0.500 175.605 176.094 0.018 0.000 1.042 65 V CA -0.516 61.787 62.300 0.005 0.000 0.928 65 V CB 1.032 32.935 31.823 0.134 0.000 0.986 65 V HN 0.908 nan 8.190 nan 0.000 0.462 66 R N 5.049 125.562 120.500 0.022 0.000 2.687 66 R HA 0.646 4.986 4.340 0.000 0.000 0.264 66 R C -0.202 176.118 176.300 0.034 0.000 1.715 66 R CA -0.003 56.112 56.100 0.025 0.000 1.633 66 R CB 1.370 31.673 30.300 0.005 0.000 1.353 66 R HN 1.212 nan 8.270 nan 0.000 0.653 67 G N -0.440 108.390 108.800 0.050 0.000 2.307 67 G HA2 0.371 4.331 3.960 0.000 0.000 0.348 67 G HA3 0.371 4.331 3.960 0.000 0.000 0.348 67 G C 0.031 174.951 174.900 0.034 0.000 1.603 67 G CA -0.069 45.053 45.100 0.037 0.000 0.961 67 G HN 0.703 nan 8.290 nan 0.000 0.686 68 G N -0.321 108.493 108.800 0.023 0.000 2.754 68 G HA2 0.569 4.529 3.960 0.000 0.000 0.241 68 G HA3 0.569 4.529 3.960 0.000 0.000 0.241 68 G C 0.846 175.749 174.900 0.005 0.000 1.281 68 G CA 1.095 46.201 45.100 0.011 0.000 0.971 68 G HN 2.793 nan 8.290 nan 0.000 0.569 69 G N -1.087 107.708 108.800 -0.009 0.000 2.733 69 G HA2 0.637 4.597 3.960 0.000 0.000 0.297 69 G HA3 0.637 4.597 3.960 0.000 0.000 0.297 69 G C 0.338 175.195 174.900 -0.072 0.000 1.422 69 G CA 0.649 45.728 45.100 -0.034 0.000 0.942 69 G HN 0.692 nan 8.290 nan 0.000 0.510 70 K N 0.403 120.729 120.400 -0.124 0.000 2.015 70 K HA -0.203 4.117 4.320 0.000 0.000 0.220 70 K C 2.644 179.050 176.600 -0.323 0.000 1.055 70 K CA 2.136 58.264 56.287 -0.264 0.000 0.951 70 K CB -0.221 32.050 32.500 -0.381 0.000 0.725 70 K HN 0.385 nan 8.250 nan 0.000 0.449 71 S N -0.349 115.190 115.700 -0.269 0.000 2.442 71 S HA -0.090 4.380 4.470 0.000 0.000 0.236 71 S C 1.829 176.337 174.600 -0.155 0.000 1.007 71 S CA 1.282 59.341 58.200 -0.234 0.000 0.965 71 S CB -0.341 62.755 63.200 -0.173 0.000 0.773 71 S HN 0.530 nan 8.310 nan 0.000 0.504 72 G N 0.353 109.085 108.800 -0.113 0.000 2.404 72 G HA2 -0.112 3.848 3.960 0.000 0.000 0.213 72 G HA3 -0.112 3.848 3.960 0.000 0.000 0.213 72 G C 1.318 176.184 174.900 -0.056 0.000 1.189 72 G CA 0.444 45.504 45.100 -0.067 0.000 0.796 72 G HN 0.547 nan 8.290 nan 0.000 0.532 73 Q N 0.149 119.920 119.800 -0.048 0.000 2.029 73 Q HA -0.148 4.192 4.340 0.000 0.000 0.209 73 Q C 2.570 178.577 176.000 0.012 0.000 0.999 73 Q CA 1.603 57.413 55.803 0.013 0.000 0.857 73 Q CB -0.428 28.360 28.738 0.084 0.000 0.926 73 Q HN 0.512 nan 8.270 nan 0.000 0.415 74 I N 1.321 121.846 120.570 -0.075 0.000 2.229 74 I HA -0.360 3.810 4.170 0.000 0.000 0.250 74 I C 1.697 177.795 176.117 -0.031 0.000 1.096 74 I CA 1.335 62.599 61.300 -0.061 0.000 1.358 74 I CB -0.496 37.372 38.000 -0.220 0.000 1.047 74 I HN 0.270 nan 8.210 nan 0.000 0.422 75 D N 0.682 121.052 120.400 -0.051 0.000 2.162 75 D HA -0.037 4.603 4.640 0.000 0.000 0.203 75 D C 2.300 178.581 176.300 -0.033 0.000 0.967 75 D CA 1.327 55.301 54.000 -0.044 0.000 0.840 75 D CB -0.015 40.761 40.800 -0.040 0.000 0.972 75 D HN 0.362 nan 8.370 nan 0.000 0.482 76 A N 1.652 124.460 122.820 -0.020 0.000 1.851 76 A HA -0.180 4.140 4.320 0.000 0.000 0.216 76 A C 2.356 179.920 177.584 -0.033 0.000 1.195 76 A CA 1.007 53.032 52.037 -0.019 0.000 0.622 76 A CB -0.909 18.087 19.000 -0.008 0.000 0.831 76 A HN 0.129 nan 8.150 nan 0.000 0.444 77 I N -0.441 120.119 120.570 -0.017 0.000 2.091 77 I HA -0.334 3.836 4.170 0.000 0.000 0.239 77 I C 2.559 178.633 176.117 -0.071 0.000 1.061 77 I CA 2.116 63.397 61.300 -0.032 0.000 1.317 77 I CB -0.267 37.759 38.000 0.044 0.000 1.031 77 I HN 0.398 nan 8.210 nan 0.000 0.401 78 K N 0.634 120.988 120.400 -0.076 0.000 2.366 78 K HA -0.231 4.089 4.320 0.000 0.000 0.202 78 K C 2.012 178.522 176.600 -0.150 0.000 1.045 78 K CA 1.082 57.276 56.287 -0.155 0.000 0.934 78 K CB 0.003 32.387 32.500 -0.194 0.000 0.746 78 K HN 0.316 nan 8.250 nan 0.000 0.470 79 L N -0.245 120.925 121.223 -0.087 0.000 2.084 79 L HA 0.019 4.359 4.340 0.000 0.000 0.202 79 L C 2.082 178.914 176.870 -0.064 0.000 1.074 79 L CA 2.001 56.811 54.840 -0.049 0.000 0.757 79 L CB -1.444 40.598 42.059 -0.028 0.000 0.918 79 L HN 0.290 nan 8.230 nan 0.000 0.444 80 G N 1.224 109.963 108.800 -0.101 0.000 2.480 80 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 80 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 80 G C 1.590 176.411 174.900 -0.131 0.000 1.200 80 G CA 1.014 46.022 45.100 -0.154 0.000 0.782 80 G HN 0.357 nan 8.290 nan 0.000 0.554 81 I N 1.951 122.442 120.570 -0.132 0.000 2.181 81 I HA -0.290 3.880 4.170 0.000 0.000 0.247 81 I C 3.133 179.202 176.117 -0.080 0.000 1.081 81 I CA 1.720 62.940 61.300 -0.133 0.000 1.340 81 I CB -1.242 36.660 38.000 -0.163 0.000 1.036 81 I HN 0.296 nan 8.210 nan 0.000 0.417 82 A N 0.882 123.670 122.820 -0.053 0.000 1.970 82 A HA -0.148 4.172 4.320 0.000 0.000 0.216 82 A C 2.448 180.070 177.584 0.063 0.000 1.170 82 A CA 1.050 53.108 52.037 0.035 0.000 0.645 82 A CB -0.475 18.572 19.000 0.079 0.000 0.816 82 A HN 0.504 nan 8.150 nan 0.000 0.447 83 R N -0.565 119.944 120.500 0.016 0.000 2.275 83 R HA 0.249 4.589 4.340 0.000 0.000 0.199 83 R C 1.712 178.028 176.300 0.027 0.000 0.989 83 R CA 1.139 57.251 56.100 0.020 0.000 1.016 83 R CB -0.217 30.071 30.300 -0.021 0.000 0.918 83 R HN 0.327 nan 8.270 nan 0.000 0.473 84 A N 1.977 124.808 122.820 0.019 0.000 1.859 84 A HA 0.046 4.366 4.320 0.000 0.000 0.212 84 A C 1.570 179.263 177.584 0.182 0.000 1.238 84 A CA 0.348 52.431 52.037 0.076 0.000 0.613 84 A CB -0.303 18.711 19.000 0.023 0.000 0.904 84 A HN 0.343 nan 8.150 nan 0.000 0.457 85 L N -0.844 120.499 121.223 0.201 0.000 2.933 85 L HA 0.328 4.668 4.340 0.000 0.000 0.258 85 L C 0.750 177.797 176.870 0.295 0.000 1.253 85 L CA 0.753 55.795 54.840 0.336 0.000 1.096 85 L CB -0.467 41.727 42.059 0.225 0.000 1.432 85 L HN 0.118 nan 8.230 nan 0.000 0.418 86 V N -1.943 118.078 119.914 0.178 0.000 3.245 86 V HA 0.036 4.156 4.120 0.000 0.000 0.246 86 V C 2.006 178.137 176.094 0.061 0.000 1.487 86 V CA 0.886 63.276 62.300 0.150 0.000 1.154 86 V CB 0.770 32.684 31.823 0.152 0.000 0.971 86 V HN 0.595 nan 8.190 nan 0.000 0.443 87 Q N -0.222 119.623 119.800 0.075 0.000 1.965 87 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 87 Q C 1.491 177.457 176.000 -0.058 0.000 0.981 87 Q CA 2.258 58.093 55.803 0.054 0.000 0.834 87 Q CB -0.240 28.601 28.738 0.171 0.000 0.900 87 Q HN 0.715 nan 8.270 nan 0.000 0.426 88 Y N 0.694 120.787 120.300 -0.346 0.000 2.542 88 Y HA 0.077 4.627 4.550 0.000 0.000 0.326 88 Y C -0.177 175.449 175.900 -0.458 0.000 1.218 88 Y CA 0.489 58.228 58.100 -0.601 0.000 1.277 88 Y CB 0.287 37.774 38.460 -1.622 0.000 1.064 88 Y HN 0.159 nan 8.280 nan 0.000 0.499 89 N N -0.788 117.796 118.700 -0.194 0.000 3.286 89 N HA 0.025 4.765 4.740 0.000 0.000 0.169 89 N C -2.557 172.879 175.510 -0.124 0.000 1.375 89 N CA -0.286 52.616 53.050 -0.247 0.000 1.093 89 N CB 0.750 38.898 38.487 -0.566 0.000 1.659 89 N HN -0.008 nan 8.380 nan 0.000 0.629 90 P HA -0.113 nan 4.420 nan 0.000 0.229 90 P C 0.555 177.883 177.300 0.047 0.000 1.150 90 P CA 1.003 64.109 63.100 0.010 0.000 0.765 90 P CB 0.229 31.922 31.700 -0.011 0.000 0.783 91 D N -2.094 118.321 120.400 0.024 0.000 2.310 91 D HA -0.146 4.494 4.640 0.000 0.000 0.212 91 D C 0.280 176.733 176.300 0.255 0.000 0.965 91 D CA 0.485 54.537 54.000 0.087 0.000 0.879 91 D CB -0.652 40.174 40.800 0.043 0.000 0.921 91 D HN 0.166 nan 8.370 nan 0.000 0.510 92 Y N 0.760 121.089 120.300 0.048 0.000 2.365 92 Y HA 0.369 4.919 4.550 -0.000 0.000 0.340 92 Y C 1.366 177.290 175.900 0.041 0.000 1.016 92 Y CA -0.750 57.382 58.100 0.054 0.000 1.196 92 Y CB 1.454 39.961 38.460 0.077 0.000 1.167 92 Y HN -0.125 nan 8.280 nan 0.000 0.509 93 R N 1.709 122.298 120.500 0.149 0.000 4.109 93 R HA 0.282 4.622 4.340 0.000 0.000 0.101 93 R C 1.769 178.078 176.300 0.015 0.000 0.690 93 R CA 1.013 57.159 56.100 0.076 0.000 1.473 93 R CB -0.565 29.774 30.300 0.065 0.000 1.608 93 R HN 0.510 nan 8.270 nan 0.000 0.431 94 A N 1.500 124.320 122.820 -0.000 0.000 2.104 94 A HA -0.281 4.039 4.320 0.000 0.000 0.223 94 A C 1.549 179.086 177.584 -0.079 0.000 1.164 94 A CA 2.485 54.500 52.037 -0.036 0.000 0.659 94 A CB -0.473 18.508 19.000 -0.031 0.000 0.808 94 A HN 0.468 nan 8.150 nan 0.000 0.465 95 K N -1.834 118.505 120.400 -0.102 0.000 2.313 95 K HA 0.338 4.658 4.320 0.000 0.000 0.197 95 K C 1.315 177.845 176.600 -0.116 0.000 1.061 95 K CA 0.608 56.810 56.287 -0.140 0.000 0.980 95 K CB -0.594 31.790 32.500 -0.192 0.000 0.888 95 K HN 0.172 nan 8.250 nan 0.000 0.502 96 L N 1.169 122.374 121.223 -0.031 0.000 2.109 96 L HA 0.138 4.478 4.340 0.000 0.000 0.207 96 L C 2.429 179.295 176.870 -0.007 0.000 1.086 96 L CA 1.659 56.520 54.840 0.035 0.000 0.760 96 L CB -0.233 41.879 42.059 0.088 0.000 0.910 96 L HN 0.364 nan 8.230 nan 0.000 0.437 97 K N -0.935 119.448 120.400 -0.030 0.000 2.102 97 K HA 0.049 4.369 4.320 0.000 0.000 0.208 97 K C -0.495 176.057 176.600 -0.081 0.000 1.027 97 K CA 0.424 56.690 56.287 -0.035 0.000 0.958 97 K CB -0.920 31.571 32.500 -0.014 0.000 0.819 97 K HN -0.028 nan 8.250 nan 0.000 0.453 98 P HA -0.251 nan 4.420 nan 0.000 0.214 98 P C 1.147 178.351 177.300 -0.160 0.000 1.164 98 P CA 1.283 64.321 63.100 -0.103 0.000 0.942 98 P CB 0.007 31.650 31.700 -0.095 0.000 0.791 99 L N -2.713 118.358 121.223 -0.252 0.000 2.353 99 L HA 0.023 4.363 4.340 0.000 0.000 0.220 99 L C 1.198 177.779 176.870 -0.482 0.000 1.133 99 L CA 2.015 56.618 54.840 -0.396 0.000 0.798 99 L CB -2.034 39.681 42.059 -0.573 0.000 0.922 99 L HN 0.316 nan 8.230 nan 0.000 0.445 100 G N -0.619 107.972 108.800 -0.348 0.000 2.545 100 G HA2 -0.289 3.671 3.960 0.000 0.000 0.279 100 G HA3 -0.289 3.671 3.960 0.000 0.000 0.279 100 G C 0.370 175.262 174.900 -0.013 0.000 1.131 100 G CA -0.098 44.896 45.100 -0.177 0.000 1.100 100 G HN 0.415 nan 8.290 nan 0.000 0.525 101 F N -0.839 119.104 119.950 -0.012 0.000 2.746 101 F HA 0.368 4.895 4.527 -0.000 0.000 0.320 101 F C 0.900 176.695 175.800 -0.009 0.000 1.097 101 F CA -0.647 57.345 58.000 -0.012 0.000 1.195 101 F CB 0.772 39.763 39.000 -0.016 0.000 1.056 101 F HN 0.220 nan 8.300 nan 0.000 0.562 102 L N 1.817 123.135 121.223 0.158 0.000 2.337 102 L HA 0.539 4.879 4.340 0.000 0.000 0.269 102 L C -0.771 176.135 176.870 0.060 0.000 1.018 102 L CA 0.572 55.467 54.840 0.092 0.000 0.876 102 L CB 0.431 42.532 42.059 0.069 0.000 1.236 102 L HN -0.002 nan 8.230 nan 0.000 0.436 103 T N 2.104 116.690 114.554 0.053 0.000 2.831 103 T HA 0.207 4.557 4.350 0.000 0.000 0.333 103 T C 0.398 175.115 174.700 0.028 0.000 1.684 103 T CA -0.638 61.484 62.100 0.037 0.000 1.049 103 T CB 2.466 71.356 68.868 0.037 0.000 1.518 103 T HN 0.538 nan 8.240 nan 0.000 0.491 104 R N 1.018 121.530 120.500 0.020 0.000 2.105 104 R HA 0.269 4.609 4.340 0.000 0.000 0.214 104 R C -0.429 175.878 176.300 0.011 0.000 1.091 104 R CA 1.318 57.426 56.100 0.014 0.000 1.007 104 R CB -0.025 30.283 30.300 0.013 0.000 0.912 104 R HN 0.682 nan 8.270 nan 0.000 0.450 105 D N -1.642 118.766 120.400 0.012 0.000 3.314 105 D HA -0.070 4.570 4.640 0.000 0.000 0.238 105 D C 0.173 176.477 176.300 0.006 0.000 1.013 105 D CA 0.752 54.758 54.000 0.009 0.000 0.974 105 D CB -1.168 39.636 40.800 0.006 0.000 0.946 105 D HN 0.354 nan 8.370 nan 0.000 0.418 106 A N 2.012 124.836 122.820 0.006 0.000 2.024 106 A HA -0.150 4.170 4.320 0.000 0.000 0.220 106 A C 1.208 178.794 177.584 0.003 0.000 1.164 106 A CA 1.043 53.083 52.037 0.005 0.000 0.643 106 A CB -0.059 18.945 19.000 0.006 0.000 0.806 106 A HN 0.469 nan 8.150 nan 0.000 0.451 107 R N 0.025 120.527 120.500 0.003 0.000 2.483 107 R HA 0.273 4.613 4.340 0.000 0.000 0.329 107 R C -0.646 175.653 176.300 -0.001 0.000 0.961 107 R CA 0.594 56.694 56.100 0.001 0.000 1.041 107 R CB -0.172 30.128 30.300 0.001 0.000 0.930 107 R HN 0.379 nan 8.270 nan 0.000 0.413 108 V N -0.984 118.930 119.914 -0.001 0.000 2.969 108 V HA 0.211 4.331 4.120 0.000 0.000 0.304 108 V C 0.150 176.243 176.094 -0.002 0.000 1.192 108 V CA -1.399 60.900 62.300 -0.002 0.000 0.962 108 V CB 1.850 33.672 31.823 -0.002 0.000 1.045 108 V HN 0.366 nan 8.190 nan 0.000 0.428 109 V N 4.136 124.048 119.914 -0.003 0.000 2.938 109 V HA -0.108 4.012 4.120 0.000 0.000 0.284 109 V C 1.195 177.288 176.094 -0.000 0.000 1.027 109 V CA 1.431 63.730 62.300 -0.002 0.000 1.208 109 V CB -1.070 30.751 31.823 -0.003 0.000 0.806 109 V HN 1.168 nan 8.190 nan 0.000 0.445 110 E N 6.731 126.932 120.200 0.002 0.000 2.373 110 E HA 0.188 4.538 4.350 0.000 0.000 0.267 110 E C 0.558 177.160 176.600 0.003 0.000 1.032 110 E CA -0.922 55.480 56.400 0.003 0.000 0.889 110 E CB 0.851 30.554 29.700 0.005 0.000 0.984 110 E HN 0.616 nan 8.360 nan 0.000 0.425 111 R N 2.459 122.958 120.500 -0.001 0.000 2.587 111 R HA -0.132 4.208 4.340 0.000 0.000 0.268 111 R C -0.154 176.148 176.300 0.003 0.000 0.978 111 R CA 0.356 56.453 56.100 -0.005 0.000 1.097 111 R CB 0.514 30.805 30.300 -0.014 0.000 0.917 111 R HN 0.702 nan 8.270 nan 0.000 0.414 112 K N 3.749 124.150 120.400 0.002 0.000 2.258 112 K HA 0.120 4.440 4.320 0.000 0.000 0.284 112 K C -1.019 175.591 176.600 0.016 0.000 1.051 112 K CA -0.445 55.852 56.287 0.016 0.000 0.923 112 K CB 0.750 33.259 32.500 0.015 0.000 1.046 112 K HN 0.361 nan 8.250 nan 0.000 0.474 113 K N 3.457 123.890 120.400 0.055 0.000 2.118 113 K HA 0.214 4.534 4.320 0.000 0.000 0.254 113 K C -0.587 176.149 176.600 0.226 0.000 0.961 113 K CA -0.608 55.740 56.287 0.100 0.000 0.876 113 K CB 0.666 33.257 32.500 0.152 0.000 1.077 113 K HN 0.525 nan 8.250 nan 0.000 0.440 114 Y N -1.119 119.182 120.300 0.002 0.000 2.385 114 Y HA 0.303 4.853 4.550 0.000 0.000 0.346 114 Y C 1.281 177.186 175.900 0.008 0.000 1.270 114 Y CA -0.472 57.629 58.100 0.002 0.000 1.472 114 Y CB 0.204 38.663 38.460 -0.002 0.000 1.354 114 Y HN 0.735 nan 8.280 nan 0.000 0.611 115 G N 0.846 109.686 108.800 0.068 0.000 2.205 115 G HA2 -0.238 3.722 3.960 0.000 0.000 0.261 115 G HA3 -0.238 3.722 3.960 0.000 0.000 0.261 115 G C -0.246 174.677 174.900 0.038 0.000 0.980 115 G CA 0.163 45.234 45.100 -0.048 0.000 0.632 115 G HN 0.521 nan 8.290 nan 0.000 0.533 116 K N -0.921 119.541 120.400 0.104 0.000 2.426 116 K HA 0.575 4.895 4.320 0.000 0.000 0.251 116 K C 0.443 177.155 176.600 0.186 0.000 0.941 116 K CA -0.952 55.411 56.287 0.128 0.000 0.808 116 K CB 1.477 34.034 32.500 0.094 0.000 1.265 116 K HN 0.077 nan 8.250 nan 0.000 0.432 117 H N 1.299 120.380 119.070 0.018 0.000 2.389 117 H HA 0.056 4.612 4.556 -0.000 0.000 0.299 117 H C -0.183 175.156 175.328 0.019 0.000 1.081 117 H CA 1.375 57.434 56.048 0.018 0.000 1.345 117 H CB 0.380 30.149 29.762 0.012 0.000 1.393 117 H HN 0.299 nan 8.280 nan 0.000 0.520 118 K N -1.306 119.181 120.400 0.145 0.000 3.262 118 K HA 0.498 4.818 4.320 0.000 0.000 0.166 118 K C 0.071 176.706 176.600 0.058 0.000 1.091 118 K CA 0.455 56.790 56.287 0.079 0.000 0.798 118 K CB 1.593 34.136 32.500 0.071 0.000 0.953 118 K HN 0.182 nan 8.250 nan 0.000 0.588 119 A N 0.594 123.450 122.820 0.059 0.000 3.810 119 A HA -0.335 3.985 4.320 0.000 0.000 0.245 119 A C 1.459 179.070 177.584 0.045 0.000 0.706 119 A CA 2.139 54.205 52.037 0.048 0.000 1.286 119 A CB -0.925 18.093 19.000 0.031 0.000 1.169 119 A HN 0.554 nan 8.150 nan 0.000 0.691 120 R N -3.120 117.404 120.500 0.041 0.000 2.773 120 R HA 0.153 4.493 4.340 0.000 0.000 0.196 120 R C 0.782 177.094 176.300 0.020 0.000 0.938 120 R CA -0.046 56.071 56.100 0.027 0.000 1.265 120 R CB 0.165 30.475 30.300 0.018 0.000 1.668 120 R HN 0.247 nan 8.270 nan 0.000 0.583 121 R N 3.043 123.559 120.500 0.028 0.000 2.808 121 R HA 0.171 4.511 4.340 0.000 0.000 0.248 121 R C -0.766 175.530 176.300 -0.006 0.000 1.539 121 R CA 0.180 56.286 56.100 0.010 0.000 1.071 121 R CB -0.819 29.498 30.300 0.029 0.000 1.172 121 R HN 0.192 nan 8.270 nan 0.000 0.579 122 A N 6.212 129.014 122.820 -0.030 0.000 2.366 122 A HA 0.398 4.718 4.320 0.000 0.000 0.249 122 A C -1.866 175.629 177.584 -0.149 0.000 1.084 122 A CA -1.041 50.966 52.037 -0.049 0.000 0.794 122 A CB -0.060 18.910 19.000 -0.050 0.000 1.034 122 A HN 0.565 nan 8.150 nan 0.000 0.491 123 P HA 0.070 nan 4.420 nan 0.000 0.274 123 P C -0.800 176.438 177.300 -0.103 0.000 1.237 123 P CA -0.337 62.617 63.100 -0.244 0.000 0.793 123 P CB 0.407 32.071 31.700 -0.061 0.000 0.977 124 Q N 1.131 120.881 119.800 -0.084 0.000 2.256 124 Q HA -0.042 4.298 4.340 0.000 0.000 0.281 124 Q C -0.100 175.958 176.000 0.098 0.000 1.162 124 Q CA 0.644 56.450 55.803 0.004 0.000 0.943 124 Q CB -0.481 28.255 28.738 -0.005 0.000 1.195 124 Q HN 0.533 nan 8.270 nan 0.000 0.403 125 Y N 1.874 122.150 120.300 -0.040 0.000 2.511 125 Y HA -0.098 4.452 4.550 -0.000 0.000 0.332 125 Y C 0.608 176.495 175.900 -0.022 0.000 1.177 125 Y CA 0.118 58.201 58.100 -0.028 0.000 1.422 125 Y CB 0.727 39.171 38.460 -0.027 0.000 1.271 125 Y HN 0.611 nan 8.280 nan 0.000 0.550 126 S N 3.853 119.671 115.700 0.197 0.000 2.979 126 S HA 0.009 4.479 4.470 0.000 0.000 0.243 126 S C 1.094 175.577 174.600 -0.194 0.000 1.036 126 S CA 0.158 58.336 58.200 -0.036 0.000 0.846 126 S CB 0.148 63.369 63.200 0.035 0.000 0.806 126 S HN 0.841 nan 8.310 nan 0.000 0.568 127 K N 1.113 121.456 120.400 -0.094 0.000 3.564 127 K HA -0.285 4.035 4.320 0.000 0.000 0.278 127 K C 0.366 176.924 176.600 -0.070 0.000 1.048 127 K CA 1.381 57.602 56.287 -0.110 0.000 1.109 127 K CB -1.340 30.951 32.500 -0.349 0.000 1.405 127 K HN 0.517 nan 8.250 nan 0.000 0.452 128 R N 0.000 120.455 120.500 -0.075 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 128 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535