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 2wrn_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 0.000 176.698 176.600 0.163 0.000 1.382 2 E CA 0.000 56.521 56.400 0.202 0.000 0.976 2 E CB 0.000 29.783 29.700 0.138 0.000 0.812 3 Q N 0.808 120.729 119.800 0.202 0.000 2.374 3 Q HA 0.258 4.598 4.340 -0.000 0.000 0.250 3 Q C -1.865 174.173 176.000 0.065 0.000 0.918 3 Q CA -0.657 55.247 55.803 0.168 0.000 0.778 3 Q CB 0.958 29.836 28.738 0.234 0.000 1.328 3 Q HN 0.028 nan 8.270 nan 0.000 0.445 4 Y N 2.255 122.250 120.300 -0.510 0.000 2.442 4 Y HA 0.186 4.736 4.550 -0.000 0.000 0.330 4 Y C -0.365 175.512 175.900 -0.038 0.000 1.129 4 Y CA -0.010 57.771 58.100 -0.531 0.000 1.365 4 Y CB 0.240 38.439 38.460 -0.435 0.000 1.233 4 Y HN 0.492 nan 8.280 nan 0.000 0.529 5 Y N 0.811 121.167 120.300 0.093 0.000 2.536 5 Y HA 0.825 5.375 4.550 -0.000 0.000 0.347 5 Y C -0.342 175.496 175.900 -0.103 0.000 1.000 5 Y CA -1.233 56.783 58.100 -0.139 0.000 1.051 5 Y CB 2.440 40.791 38.460 -0.183 0.000 1.259 5 Y HN 0.651 nan 8.280 nan 0.000 0.468 6 G N 2.864 110.605 108.800 -1.766 0.000 2.269 6 G HA2 0.377 4.337 3.960 -0.000 0.000 0.297 6 G HA3 0.377 4.337 3.960 -0.000 0.000 0.297 6 G C -1.135 173.137 174.900 -1.047 0.000 1.340 6 G CA -0.637 43.830 45.100 -1.055 0.000 1.240 6 G HN 0.698 nan 8.290 nan 0.000 0.596 7 T N 0.353 114.571 114.554 -0.560 0.000 2.681 7 T HA 0.639 4.989 4.350 -0.000 0.000 0.333 7 T C 0.822 175.445 174.700 -0.128 0.000 1.049 7 T CA 0.636 62.651 62.100 -0.142 0.000 1.002 7 T CB 0.997 69.935 68.868 0.117 0.000 1.161 7 T HN 1.747 nan 8.240 nan 0.000 0.519 8 G N 0.059 108.833 108.800 -0.044 0.000 2.093 8 G HA2 0.471 4.431 3.960 -0.000 0.000 0.298 8 G HA3 0.471 4.431 3.960 -0.000 0.000 0.298 8 G C -1.448 173.443 174.900 -0.014 0.000 1.713 8 G CA -0.952 44.123 45.100 -0.043 0.000 0.907 8 G HN 0.564 nan 8.290 nan 0.000 0.702 9 R N 1.212 121.704 120.500 -0.014 0.000 2.744 9 R HA 0.699 5.039 4.340 -0.000 0.000 0.279 9 R C -0.284 176.005 176.300 -0.017 0.000 0.977 9 R CA -1.071 55.026 56.100 -0.005 0.000 0.906 9 R CB 2.268 32.572 30.300 0.006 0.000 1.197 9 R HN 0.285 nan 8.270 nan 0.000 0.463 10 R N 2.433 122.923 120.500 -0.015 0.000 2.772 10 R HA 0.127 4.467 4.340 -0.000 0.000 0.358 10 R C -1.351 174.939 176.300 -0.017 0.000 1.143 10 R CA -0.213 55.872 56.100 -0.025 0.000 1.153 10 R CB 0.136 30.413 30.300 -0.039 0.000 1.329 10 R HN 0.757 nan 8.270 nan 0.000 0.615 11 K N 1.808 122.202 120.400 -0.009 0.000 4.754 11 K HA -0.119 4.201 4.320 -0.000 0.000 0.933 11 K C -0.183 176.417 176.600 0.001 0.000 1.744 11 K CA 0.829 57.113 56.287 -0.005 0.000 1.399 11 K CB -0.089 32.405 32.500 -0.010 0.000 2.862 11 K HN 0.437 nan 8.250 nan 0.000 0.194 12 E N -1.901 118.302 120.200 0.005 0.000 3.540 12 E HA -0.299 4.051 4.350 -0.000 0.000 0.294 12 E C -0.118 176.492 176.600 0.018 0.000 0.793 12 E CA 2.082 58.489 56.400 0.011 0.000 0.971 12 E CB -1.293 28.412 29.700 0.009 0.000 1.493 12 E HN 0.737 nan 8.360 nan 0.000 0.464 13 A N 1.084 123.914 122.820 0.017 0.000 2.288 13 A HA 0.561 4.881 4.320 -0.000 0.000 0.320 13 A C 0.016 177.618 177.584 0.031 0.000 1.217 13 A CA -0.421 51.633 52.037 0.027 0.000 0.840 13 A CB 1.354 20.367 19.000 0.022 0.000 1.179 13 A HN -0.009 nan 8.150 nan 0.000 0.504 14 V N 1.602 121.543 119.914 0.044 0.000 2.495 14 V HA 0.747 4.867 4.120 -0.000 0.000 0.298 14 V C 0.219 176.351 176.094 0.063 0.000 1.031 14 V CA -0.234 62.095 62.300 0.049 0.000 0.871 14 V CB 1.508 33.362 31.823 0.053 0.000 0.988 14 V HN 1.214 nan 8.190 nan 0.000 0.432 15 A N 5.208 128.062 122.820 0.056 0.000 2.375 15 A HA 0.694 5.014 4.320 -0.000 0.000 0.291 15 A C -0.255 177.358 177.584 0.047 0.000 1.160 15 A CA -0.716 51.359 52.037 0.064 0.000 0.747 15 A CB 0.883 19.925 19.000 0.070 0.000 1.170 15 A HN 0.778 nan 8.150 nan 0.000 0.458 16 R N 0.966 121.524 120.500 0.097 0.000 2.441 16 R HA 0.566 4.906 4.340 -0.000 0.000 0.284 16 R C -0.932 175.394 176.300 0.042 0.000 1.070 16 R CA -0.194 55.988 56.100 0.137 0.000 1.047 16 R CB 1.381 31.931 30.300 0.417 0.000 1.016 16 R HN 0.452 nan 8.270 nan 0.000 0.477 17 V N 4.225 123.976 119.914 -0.272 0.000 2.638 17 V HA 0.496 4.616 4.120 -0.000 0.000 0.306 17 V C -1.050 174.781 176.094 -0.438 0.000 1.052 17 V CA -0.735 61.437 62.300 -0.214 0.000 0.885 17 V CB 1.679 33.359 31.823 -0.238 0.000 0.999 17 V HN 0.533 nan 8.190 nan 0.000 0.424 18 F N 4.081 124.082 119.950 0.086 0.000 2.565 18 F HA 0.747 5.274 4.527 -0.000 0.000 0.313 18 F C -0.355 175.513 175.800 0.114 0.000 1.091 18 F CA -0.905 57.202 58.000 0.179 0.000 0.915 18 F CB 1.998 41.196 39.000 0.329 0.000 1.208 18 F HN 0.158 nan 8.300 nan 0.000 0.453 19 L N 3.576 124.940 121.223 0.235 0.000 2.415 19 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 19 L C -0.612 176.239 176.870 -0.033 0.000 0.984 19 L CA -0.650 54.244 54.840 0.089 0.000 0.853 19 L CB 1.733 43.802 42.059 0.016 0.000 1.215 19 L HN 0.562 nan 8.230 nan 0.000 0.419 20 R N 3.417 123.883 120.500 -0.057 0.000 2.239 20 R HA 0.335 4.675 4.340 -0.000 0.000 0.332 20 R C -2.447 173.658 176.300 -0.325 0.000 0.988 20 R CA -1.905 54.109 56.100 -0.144 0.000 0.859 20 R CB 1.143 31.398 30.300 -0.075 0.000 1.148 20 R HN 0.231 nan 8.270 nan 0.000 0.482 21 P HA -0.161 nan 4.420 nan 0.000 0.243 21 P C -0.272 176.644 177.300 -0.641 0.000 1.107 21 P CA 0.857 63.379 63.100 -0.963 0.000 0.848 21 P CB 0.266 31.446 31.700 -0.866 0.000 0.771 22 G N 2.674 111.147 108.800 -0.545 0.000 2.727 22 G HA2 0.332 4.292 3.960 -0.000 0.000 0.289 22 G HA3 0.332 4.292 3.960 -0.000 0.000 0.289 22 G C 0.587 175.388 174.900 -0.164 0.000 1.418 22 G CA -0.641 44.296 45.100 -0.272 0.000 0.818 22 G HN 0.377 nan 8.290 nan 0.000 0.486 23 N N -0.444 118.216 118.700 -0.067 0.000 2.043 23 N HA 0.114 4.854 4.740 -0.000 0.000 0.195 23 N C 1.559 177.077 175.510 0.012 0.000 1.052 23 N CA 2.975 56.020 53.050 -0.009 0.000 0.891 23 N CB -0.409 38.078 38.487 -0.000 0.000 1.078 23 N HN 1.202 nan 8.380 nan 0.000 0.532 24 G N -1.625 107.182 108.800 0.011 0.000 3.732 24 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.165 24 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.165 24 G C -0.500 174.405 174.900 0.008 0.000 1.337 24 G CA 0.091 45.204 45.100 0.022 0.000 0.830 24 G HN 0.701 nan 8.290 nan 0.000 0.771 25 K N 0.933 121.341 120.400 0.013 0.000 2.584 25 K HA 0.274 4.594 4.320 -0.000 0.000 0.277 25 K C -0.698 175.912 176.600 0.016 0.000 0.960 25 K CA 0.361 56.662 56.287 0.022 0.000 0.975 25 K CB 0.778 33.296 32.500 0.029 0.000 0.885 25 K HN 0.083 nan 8.250 nan 0.000 0.515 26 V N 1.120 121.053 119.914 0.031 0.000 3.007 26 V HA 0.342 4.462 4.120 -0.000 0.000 0.311 26 V C -0.854 175.297 176.094 0.095 0.000 1.120 26 V CA -0.995 61.325 62.300 0.033 0.000 0.980 26 V CB 2.504 34.280 31.823 -0.079 0.000 1.033 26 V HN 0.992 nan 8.190 nan 0.000 0.429 27 T N 2.304 116.920 114.554 0.103 0.000 2.812 27 T HA 0.634 4.984 4.350 -0.000 0.000 0.282 27 T C -0.750 173.974 174.700 0.039 0.000 0.990 27 T CA -0.448 61.708 62.100 0.093 0.000 0.960 27 T CB 1.601 70.550 68.868 0.135 0.000 0.948 27 T HN 0.390 nan 8.240 nan 0.000 0.438 28 V N 3.858 123.756 119.914 -0.027 0.000 2.409 28 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 28 V C 0.207 176.082 176.094 -0.365 0.000 1.020 28 V CA -1.083 61.136 62.300 -0.136 0.000 0.848 28 V CB 0.992 32.783 31.823 -0.053 0.000 0.990 28 V HN 1.022 nan 8.190 nan 0.000 0.430 29 N N 4.123 122.630 118.700 -0.321 0.000 2.629 29 N HA -0.184 4.556 4.740 -0.000 0.000 0.278 29 N C 1.185 176.535 175.510 -0.266 0.000 1.102 29 N CA 1.184 54.044 53.050 -0.316 0.000 0.759 29 N CB -0.559 37.660 38.487 -0.447 0.000 0.911 29 N HN 1.425 nan 8.380 nan 0.000 0.553 30 G N -0.092 108.643 108.800 -0.109 0.000 2.380 30 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.298 30 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.298 30 G C 0.020 174.862 174.900 -0.096 0.000 0.989 30 G CA 1.136 46.207 45.100 -0.049 0.000 0.836 30 G HN 0.725 nan 8.290 nan 0.000 0.511 31 Q N -0.608 119.098 119.800 -0.157 0.000 2.359 31 Q HA 0.347 4.687 4.340 -0.000 0.000 0.274 31 Q C -1.048 174.914 176.000 -0.063 0.000 1.074 31 Q CA -0.931 54.789 55.803 -0.138 0.000 0.810 31 Q CB 1.418 30.003 28.738 -0.255 0.000 1.342 31 Q HN 0.247 nan 8.270 nan 0.000 0.427 32 D N 3.336 123.740 120.400 0.007 0.000 2.401 32 D HA -0.043 4.597 4.640 -0.000 0.000 0.254 32 D C 0.748 177.127 176.300 0.132 0.000 1.192 32 D CA 0.185 54.233 54.000 0.080 0.000 0.885 32 D CB 0.514 41.361 40.800 0.078 0.000 1.147 32 D HN 0.527 nan 8.370 nan 0.000 0.478 33 F N 5.578 125.536 119.950 0.013 0.000 2.304 33 F HA -0.449 4.078 4.527 -0.000 0.000 0.297 33 F C 1.753 177.605 175.800 0.085 0.000 1.211 33 F CA 2.609 60.647 58.000 0.063 0.000 1.301 33 F CB -0.994 38.086 39.000 0.133 0.000 0.896 33 F HN 0.517 nan 8.300 nan 0.000 0.568 34 N N 0.020 118.857 118.700 0.229 0.000 2.314 34 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 34 N C 1.780 177.306 175.510 0.027 0.000 1.007 34 N CA 1.566 54.674 53.050 0.097 0.000 0.883 34 N CB -0.418 38.175 38.487 0.177 0.000 0.969 34 N HN 0.673 nan 8.380 nan 0.000 0.441 35 E N -0.963 119.253 120.200 0.028 0.000 2.140 35 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 35 E C 1.057 177.648 176.600 -0.016 0.000 0.973 35 E CA 0.220 56.628 56.400 0.014 0.000 0.829 35 E CB -0.058 29.660 29.700 0.029 0.000 0.781 35 E HN 0.453 nan 8.360 nan 0.000 0.466 36 Y N -0.474 119.659 120.300 -0.277 0.000 2.578 36 Y HA 0.082 4.632 4.550 -0.000 0.000 0.297 36 Y C 0.018 175.572 175.900 -0.576 0.000 1.176 36 Y CA 0.740 58.556 58.100 -0.473 0.000 1.315 36 Y CB 0.112 38.159 38.460 -0.688 0.000 1.031 36 Y HN -0.013 nan 8.280 nan 0.000 0.524 37 F N 0.075 119.865 119.950 -0.267 0.000 2.739 37 F HA 0.209 4.736 4.527 -0.000 0.000 0.366 37 F C 0.222 175.874 175.800 -0.247 0.000 1.279 37 F CA -0.681 57.089 58.000 -0.383 0.000 1.151 37 F CB 0.066 38.712 39.000 -0.590 0.000 1.132 37 F HN -0.229 nan 8.300 nan 0.000 0.511 38 Q N 1.123 120.919 119.800 -0.008 0.000 2.307 38 Q HA 0.418 4.758 4.340 -0.000 0.000 0.261 38 Q C 1.001 176.994 176.000 -0.011 0.000 1.051 38 Q CA 1.048 56.848 55.803 -0.004 0.000 0.911 38 Q CB 0.686 29.425 28.738 0.001 0.000 1.227 38 Q HN 0.687 nan 8.270 nan 0.000 0.418 39 G N 3.290 112.081 108.800 -0.014 0.000 2.255 39 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.196 39 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.196 39 G C -0.118 174.760 174.900 -0.038 0.000 0.998 39 G CA -0.366 44.721 45.100 -0.021 0.000 0.656 39 G HN 0.556 nan 8.290 nan 0.000 0.490 40 L N 2.458 123.646 121.223 -0.058 0.000 2.302 40 L HA 0.438 4.778 4.340 -0.000 0.000 0.285 40 L C 0.948 177.764 176.870 -0.090 0.000 1.090 40 L CA -0.853 53.928 54.840 -0.098 0.000 0.866 40 L CB 1.475 43.430 42.059 -0.175 0.000 1.244 40 L HN -0.060 nan 8.230 nan 0.000 0.435 41 V N 3.539 123.417 119.914 -0.061 0.000 2.085 41 V HA 0.052 4.172 4.120 -0.000 0.000 0.282 41 V C 1.196 177.261 176.094 -0.049 0.000 1.787 41 V CA 0.622 62.898 62.300 -0.039 0.000 1.715 41 V CB -1.137 30.672 31.823 -0.024 0.000 1.501 41 V HN 0.886 nan 8.190 nan 0.000 0.506 42 R N 0.408 120.862 120.500 -0.077 0.000 2.700 42 R HA 0.205 4.545 4.340 -0.000 0.000 0.151 42 R C 1.964 178.203 176.300 -0.101 0.000 0.918 42 R CA 0.809 56.859 56.100 -0.083 0.000 1.891 42 R CB -0.273 29.963 30.300 -0.108 0.000 1.667 42 R HN 0.395 nan 8.270 nan 0.000 0.523 43 A N 1.281 123.992 122.820 -0.181 0.000 1.902 43 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 43 A C 1.831 179.462 177.584 0.078 0.000 1.181 43 A CA 1.710 53.605 52.037 -0.237 0.000 0.623 43 A CB -0.791 17.849 19.000 -0.601 0.000 0.818 43 A HN 0.298 nan 8.150 nan 0.000 0.443 44 V N -2.709 117.266 119.914 0.102 0.000 3.244 44 V HA -0.041 4.079 4.120 -0.000 0.000 0.273 44 V C 1.908 178.111 176.094 0.181 0.000 1.180 44 V CA 1.690 64.132 62.300 0.237 0.000 1.182 44 V CB -1.782 30.123 31.823 0.138 0.000 0.796 44 V HN 0.544 nan 8.190 nan 0.000 0.543 45 A N 0.573 123.467 122.820 0.125 0.000 1.901 45 A HA 0.596 4.916 4.320 -0.000 0.000 0.210 45 A C 1.994 179.624 177.584 0.078 0.000 1.208 45 A CA 0.643 52.728 52.037 0.081 0.000 0.644 45 A CB -0.746 18.267 19.000 0.022 0.000 0.863 45 A HN 1.180 nan 8.150 nan 0.000 0.454 46 A N -0.375 122.499 122.820 0.091 0.000 3.078 46 A HA 0.366 4.686 4.320 -0.000 0.000 0.258 46 A C 0.457 178.057 177.584 0.027 0.000 1.971 46 A CA 0.744 52.817 52.037 0.061 0.000 1.524 46 A CB -0.906 18.172 19.000 0.130 0.000 0.871 46 A HN 0.532 nan 8.150 nan 0.000 0.609 47 L N -1.983 119.252 121.223 0.021 0.000 4.747 47 L HA 0.136 4.476 4.340 -0.000 0.000 0.474 47 L C 1.437 178.345 176.870 0.063 0.000 0.968 47 L CA 0.599 55.426 54.840 -0.023 0.000 1.822 47 L CB -0.514 41.488 42.059 -0.096 0.000 1.767 47 L HN 0.308 nan 8.230 nan 0.000 0.617 48 E N 2.303 122.596 120.200 0.155 0.000 2.086 48 E HA -0.175 4.175 4.350 -0.000 0.000 0.200 48 E C -0.685 176.070 176.600 0.258 0.000 1.012 48 E CA 2.665 59.221 56.400 0.260 0.000 0.812 48 E CB -0.886 29.103 29.700 0.482 0.000 0.743 48 E HN 0.360 nan 8.360 nan 0.000 0.453 49 P HA -0.215 nan 4.420 nan 0.000 0.216 49 P C 1.275 178.606 177.300 0.052 0.000 1.157 49 P CA 1.489 64.724 63.100 0.225 0.000 0.880 49 P CB -0.196 31.688 31.700 0.307 0.000 0.791 50 L N -1.381 119.862 121.223 0.032 0.000 2.642 50 L HA -0.061 4.279 4.340 -0.000 0.000 0.236 50 L C 2.161 179.031 176.870 0.001 0.000 1.169 50 L CA 0.877 55.708 54.840 -0.016 0.000 0.851 50 L CB -0.635 41.394 42.059 -0.051 0.000 0.968 50 L HN -0.070 nan 8.230 nan 0.000 0.453 51 R N -1.229 119.273 120.500 0.002 0.000 2.468 51 R HA 0.230 4.570 4.340 -0.000 0.000 0.280 51 R C 1.528 177.802 176.300 -0.044 0.000 0.963 51 R CA 0.394 56.490 56.100 -0.007 0.000 1.083 51 R CB 0.418 30.724 30.300 0.011 0.000 1.200 51 R HN 0.197 nan 8.270 nan 0.000 0.541 52 A N 0.401 123.177 122.820 -0.074 0.000 1.984 52 A HA 0.030 4.350 4.320 -0.000 0.000 0.203 52 A C 1.699 179.222 177.584 -0.103 0.000 1.292 52 A CA 0.265 52.233 52.037 -0.115 0.000 0.782 52 A CB 0.144 19.034 19.000 -0.182 0.000 0.924 52 A HN 0.126 nan 8.150 nan 0.000 0.475 53 V N -2.477 117.381 119.914 -0.093 0.000 3.630 53 V HA 0.108 4.227 4.120 -0.000 0.000 0.273 53 V C -0.041 176.052 176.094 -0.002 0.000 1.248 53 V CA 0.504 62.753 62.300 -0.086 0.000 1.170 53 V CB -1.077 30.697 31.823 -0.081 0.000 0.899 53 V HN 0.499 nan 8.190 nan 0.000 0.457 54 D N 0.752 121.151 120.400 -0.003 0.000 2.737 54 D HA -0.238 4.402 4.640 -0.000 0.000 0.233 54 D C 0.989 177.329 176.300 0.067 0.000 1.155 54 D CA 1.129 55.142 54.000 0.022 0.000 0.667 54 D CB -0.846 39.961 40.800 0.012 0.000 1.060 54 D HN 0.812 nan 8.370 nan 0.000 0.427 55 A N -0.095 122.779 122.820 0.091 0.000 2.415 55 A HA 0.233 4.553 4.320 -0.000 0.000 0.248 55 A C 1.877 179.567 177.584 0.178 0.000 1.299 55 A CA -0.210 51.934 52.037 0.179 0.000 0.899 55 A CB -0.022 19.108 19.000 0.216 0.000 0.997 55 A HN 0.379 nan 8.150 nan 0.000 0.506 56 L N -0.654 120.628 121.223 0.098 0.000 2.551 56 L HA 0.007 4.347 4.340 -0.000 0.000 0.230 56 L C 1.049 177.984 176.870 0.109 0.000 1.163 56 L CA 1.091 55.977 54.840 0.078 0.000 0.826 56 L CB 0.079 42.164 42.059 0.044 0.000 0.943 56 L HN 0.348 nan 8.230 nan 0.000 0.452 57 G N -1.672 107.217 108.800 0.147 0.000 3.378 57 G HA2 0.415 4.375 3.960 -0.000 0.000 0.332 57 G HA3 0.415 4.375 3.960 -0.000 0.000 0.332 57 G C -0.616 174.419 174.900 0.225 0.000 1.490 57 G CA -0.062 45.122 45.100 0.140 0.000 1.068 57 G HN 0.462 nan 8.290 nan 0.000 0.492 58 H N 0.953 120.055 119.070 0.053 0.000 2.738 58 H HA -0.043 4.513 4.556 -0.000 0.000 0.246 58 H C -1.551 173.555 175.328 -0.370 0.000 1.213 58 H CA -0.571 55.413 56.048 -0.105 0.000 0.765 58 H CB -1.270 28.440 29.762 -0.087 0.000 1.482 58 H HN 0.366 nan 8.280 nan 0.000 0.341 59 F N 1.136 120.978 119.950 -0.180 0.000 2.579 59 F HA 0.412 4.939 4.527 -0.000 0.000 0.325 59 F C -0.628 175.068 175.800 -0.173 0.000 1.162 59 F CA -0.840 57.005 58.000 -0.258 0.000 0.946 59 F CB 1.460 40.320 39.000 -0.234 0.000 1.211 59 F HN -0.005 nan 8.300 nan 0.000 0.447 60 D N 2.827 123.190 120.400 -0.061 0.000 2.232 60 D HA 0.604 5.244 4.640 -0.000 0.000 0.242 60 D C -0.591 175.734 176.300 0.041 0.000 1.093 60 D CA -0.003 53.987 54.000 -0.017 0.000 0.845 60 D CB 1.811 42.578 40.800 -0.054 0.000 1.124 60 D HN 0.550 nan 8.370 nan 0.000 0.467 61 A N 2.747 125.605 122.820 0.065 0.000 2.330 61 A HA 0.458 4.778 4.320 -0.000 0.000 0.327 61 A C -1.398 176.303 177.584 0.195 0.000 1.155 61 A CA -0.683 51.422 52.037 0.113 0.000 0.803 61 A CB 0.694 19.720 19.000 0.043 0.000 1.208 61 A HN 0.514 nan 8.150 nan 0.000 0.477 62 Y N 3.512 123.893 120.300 0.134 0.000 2.402 62 Y HA 0.645 5.195 4.550 -0.000 0.000 0.332 62 Y C -0.936 175.112 175.900 0.248 0.000 0.960 62 Y CA -1.196 56.982 58.100 0.130 0.000 1.228 62 Y CB 0.533 39.028 38.460 0.059 0.000 1.120 62 Y HN 0.524 nan 8.280 nan 0.000 0.491 63 I N 5.353 125.802 120.570 -0.201 0.000 2.474 63 I HA 0.422 4.592 4.170 -0.000 0.000 0.294 63 I C -0.471 175.468 176.117 -0.297 0.000 1.005 63 I CA -0.672 60.539 61.300 -0.148 0.000 1.113 63 I CB 2.220 40.237 38.000 0.029 0.000 1.289 63 I HN 0.470 nan 8.210 nan 0.000 0.436 64 T N 5.188 119.637 114.554 -0.175 0.000 2.963 64 T HA 0.296 4.646 4.350 -0.000 0.000 0.328 64 T C -0.562 174.143 174.700 0.008 0.000 1.048 64 T CA -0.265 61.754 62.100 -0.135 0.000 1.033 64 T CB 1.518 70.289 68.868 -0.161 0.000 1.010 64 T HN 0.300 nan 8.240 nan 0.000 0.469 65 V N 3.656 123.591 119.914 0.035 0.000 2.973 65 V HA 0.828 4.948 4.120 -0.000 0.000 0.314 65 V C -0.338 175.801 176.094 0.074 0.000 1.066 65 V CA -0.768 61.586 62.300 0.089 0.000 1.021 65 V CB 1.725 33.648 31.823 0.168 0.000 1.076 65 V HN 0.864 nan 8.190 nan 0.000 0.462 66 R N 2.396 122.943 120.500 0.079 0.000 3.090 66 R HA 0.522 4.862 4.340 -0.000 0.000 0.279 66 R C -0.661 175.675 176.300 0.060 0.000 1.462 66 R CA 0.467 56.606 56.100 0.065 0.000 1.044 66 R CB 0.704 31.035 30.300 0.052 0.000 1.365 66 R HN 1.638 nan 8.270 nan 0.000 0.399 67 G N 1.305 110.142 108.800 0.062 0.000 2.525 67 G HA2 0.385 4.345 3.960 -0.000 0.000 0.685 67 G HA3 0.385 4.345 3.960 -0.000 0.000 0.685 67 G C 0.029 174.957 174.900 0.046 0.000 1.285 67 G CA -0.253 44.876 45.100 0.048 0.000 0.849 67 G HN 1.325 nan 8.290 nan 0.000 0.653 68 G N -0.970 107.849 108.800 0.032 0.000 2.782 68 G HA2 0.522 4.482 3.960 -0.000 0.000 0.228 68 G HA3 0.522 4.482 3.960 -0.000 0.000 0.228 68 G C 0.840 175.753 174.900 0.022 0.000 1.372 68 G CA 0.716 45.829 45.100 0.022 0.000 0.862 68 G HN 2.503 nan 8.290 nan 0.000 0.547 69 G N -0.831 107.972 108.800 0.005 0.000 2.451 69 G HA2 0.589 4.549 3.960 -0.000 0.000 0.303 69 G HA3 0.589 4.549 3.960 -0.000 0.000 0.303 69 G C 0.893 175.785 174.900 -0.014 0.000 1.166 69 G CA 0.689 45.786 45.100 -0.004 0.000 0.884 69 G HN 1.052 nan 8.290 nan 0.000 0.514 70 K N 0.731 121.119 120.400 -0.021 0.000 2.097 70 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 70 K C 2.603 179.114 176.600 -0.148 0.000 1.052 70 K CA 2.467 58.725 56.287 -0.048 0.000 0.932 70 K CB -0.528 31.932 32.500 -0.067 0.000 0.716 70 K HN 0.408 nan 8.250 nan 0.000 0.455 71 S N -1.297 114.315 115.700 -0.147 0.000 2.387 71 S HA -0.024 4.446 4.470 -0.000 0.000 0.226 71 S C 1.954 176.461 174.600 -0.154 0.000 1.026 71 S CA 1.298 59.386 58.200 -0.188 0.000 0.972 71 S CB -0.631 62.487 63.200 -0.136 0.000 0.814 71 S HN 0.569 nan 8.310 nan 0.000 0.477 72 G N 0.548 109.292 108.800 -0.093 0.000 2.408 72 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 72 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 72 G C 1.390 176.258 174.900 -0.054 0.000 1.150 72 G CA 0.581 45.641 45.100 -0.067 0.000 0.776 72 G HN 0.585 nan 8.290 nan 0.000 0.542 73 Q N -0.100 119.682 119.800 -0.031 0.000 2.096 73 Q HA -0.149 4.191 4.340 -0.000 0.000 0.208 73 Q C 2.565 178.568 176.000 0.004 0.000 0.993 73 Q CA 1.536 57.358 55.803 0.032 0.000 0.862 73 Q CB -0.294 28.521 28.738 0.130 0.000 0.915 73 Q HN 0.552 nan 8.270 nan 0.000 0.416 74 I N 0.646 121.143 120.570 -0.121 0.000 2.202 74 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 74 I C 2.113 178.170 176.117 -0.101 0.000 1.091 74 I CA 1.068 62.274 61.300 -0.157 0.000 1.368 74 I CB -0.292 37.444 38.000 -0.439 0.000 1.058 74 I HN 0.157 nan 8.210 nan 0.000 0.410 75 D N 0.944 121.272 120.400 -0.119 0.000 2.311 75 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 75 D C 1.964 178.201 176.300 -0.105 0.000 0.972 75 D CA 1.306 55.236 54.000 -0.117 0.000 0.887 75 D CB 0.234 40.970 40.800 -0.106 0.000 0.915 75 D HN 0.368 nan 8.370 nan 0.000 0.497 76 A N 0.102 122.882 122.820 -0.067 0.000 1.850 76 A HA 0.044 4.364 4.320 -0.000 0.000 0.212 76 A C 2.440 179.996 177.584 -0.046 0.000 1.208 76 A CA 0.538 52.545 52.037 -0.050 0.000 0.609 76 A CB -0.726 18.264 19.000 -0.017 0.000 0.860 76 A HN 0.253 nan 8.150 nan 0.000 0.448 77 I N 0.346 120.913 120.570 -0.004 0.000 2.229 77 I HA -0.378 3.792 4.170 -0.000 0.000 0.250 77 I C 2.529 178.624 176.117 -0.038 0.000 1.096 77 I CA 2.128 63.438 61.300 0.015 0.000 1.358 77 I CB -0.233 37.839 38.000 0.120 0.000 1.047 77 I HN 0.469 nan 8.210 nan 0.000 0.422 78 K N 0.763 121.119 120.400 -0.073 0.000 2.218 78 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 78 K C 2.114 178.611 176.600 -0.172 0.000 1.046 78 K CA 1.272 57.470 56.287 -0.149 0.000 0.933 78 K CB 0.012 32.355 32.500 -0.261 0.000 0.728 78 K HN 0.298 nan 8.250 nan 0.000 0.454 79 L N 0.203 121.344 121.223 -0.137 0.000 2.202 79 L HA 0.071 4.411 4.340 -0.000 0.000 0.205 79 L C 2.128 178.945 176.870 -0.090 0.000 1.083 79 L CA 1.665 56.440 54.840 -0.108 0.000 0.790 79 L CB -1.191 40.813 42.059 -0.091 0.000 0.942 79 L HN 0.383 nan 8.230 nan 0.000 0.452 80 G N 1.179 109.917 108.800 -0.104 0.000 2.459 80 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 80 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 80 G C 1.368 176.174 174.900 -0.157 0.000 1.183 80 G CA 0.808 45.812 45.100 -0.159 0.000 0.776 80 G HN 0.356 nan 8.290 nan 0.000 0.552 81 I N 1.665 122.170 120.570 -0.108 0.000 3.102 81 I HA -0.010 4.160 4.170 -0.000 0.000 0.278 81 I C 2.416 178.503 176.117 -0.051 0.000 1.316 81 I CA 0.907 62.152 61.300 -0.090 0.000 1.425 81 I CB -1.459 36.501 38.000 -0.067 0.000 1.073 81 I HN 0.279 nan 8.210 nan 0.000 0.503 82 A N 0.741 123.540 122.820 -0.034 0.000 1.969 82 A HA 0.086 4.406 4.320 -0.000 0.000 0.205 82 A C 2.411 179.998 177.584 0.005 0.000 1.364 82 A CA -0.054 52.001 52.037 0.029 0.000 0.756 82 A CB -0.196 18.849 19.000 0.075 0.000 0.988 82 A HN 0.167 nan 8.150 nan 0.000 0.490 83 R N 0.018 120.496 120.500 -0.037 0.000 2.237 83 R HA 0.025 4.365 4.340 -0.000 0.000 0.219 83 R C 1.562 177.818 176.300 -0.073 0.000 1.080 83 R CA 0.880 56.955 56.100 -0.041 0.000 0.995 83 R CB -0.150 30.114 30.300 -0.061 0.000 0.875 83 R HN 0.446 nan 8.270 nan 0.000 0.462 84 A N 0.238 122.983 122.820 -0.124 0.000 2.278 84 A HA 0.047 4.367 4.320 -0.000 0.000 0.212 84 A C 0.968 178.553 177.584 0.001 0.000 1.213 84 A CA 0.327 52.278 52.037 -0.143 0.000 0.840 84 A CB 0.147 18.990 19.000 -0.262 0.000 0.866 84 A HN 0.294 nan 8.150 nan 0.000 0.489 85 L N -4.605 116.625 121.223 0.012 0.000 3.500 85 L HA 0.325 4.665 4.340 -0.000 0.000 0.320 85 L C 1.313 178.161 176.870 -0.036 0.000 1.205 85 L CA 0.244 55.102 54.840 0.031 0.000 1.117 85 L CB -0.583 41.426 42.059 -0.084 0.000 1.542 85 L HN -0.070 nan 8.230 nan 0.000 0.622 86 V N 0.063 119.988 119.914 0.019 0.000 2.759 86 V HA -0.196 3.924 4.120 -0.000 0.000 0.256 86 V C 2.375 178.468 176.094 -0.001 0.000 1.080 86 V CA 2.164 64.490 62.300 0.042 0.000 1.101 86 V CB 0.328 32.187 31.823 0.059 0.000 0.698 86 V HN 0.722 nan 8.190 nan 0.000 0.477 87 Q N -0.529 119.271 119.800 0.000 0.000 1.946 87 Q HA -0.154 4.186 4.340 -0.000 0.000 0.199 87 Q C 1.272 177.192 176.000 -0.133 0.000 0.979 87 Q CA 1.890 57.668 55.803 -0.042 0.000 0.834 87 Q CB -0.219 28.527 28.738 0.014 0.000 0.899 87 Q HN 0.727 nan 8.270 nan 0.000 0.431 88 Y N 0.971 121.051 120.300 -0.367 0.000 2.544 88 Y HA 0.123 4.673 4.550 -0.000 0.000 0.356 88 Y C -0.388 175.327 175.900 -0.309 0.000 1.173 88 Y CA 0.318 58.111 58.100 -0.512 0.000 1.318 88 Y CB -0.073 37.524 38.460 -1.440 0.000 1.207 88 Y HN 0.150 nan 8.280 nan 0.000 0.490 89 N N -0.756 117.863 118.700 -0.135 0.000 3.901 89 N HA -0.031 4.709 4.740 -0.000 0.000 0.118 89 N C -2.401 173.090 175.510 -0.031 0.000 1.139 89 N CA -0.194 52.756 53.050 -0.168 0.000 2.041 89 N CB 0.632 38.701 38.487 -0.697 0.000 1.618 89 N HN 0.048 nan 8.380 nan 0.000 0.746 90 P HA -0.169 nan 4.420 nan 0.000 0.214 90 P C 0.844 178.218 177.300 0.123 0.000 1.163 90 P CA 1.209 64.340 63.100 0.051 0.000 0.889 90 P CB 0.424 32.135 31.700 0.018 0.000 0.790 91 D N -1.242 119.247 120.400 0.147 0.000 2.280 91 D HA -0.170 4.470 4.640 -0.000 0.000 0.206 91 D C 0.404 176.826 176.300 0.204 0.000 0.988 91 D CA 0.828 54.921 54.000 0.155 0.000 0.886 91 D CB -0.741 40.149 40.800 0.149 0.000 0.914 91 D HN 0.225 nan 8.370 nan 0.000 0.473 92 Y N 0.419 120.733 120.300 0.024 0.000 2.781 92 Y HA -0.009 4.541 4.550 -0.000 0.000 0.365 92 Y C 1.575 177.480 175.900 0.009 0.000 1.291 92 Y CA 0.487 58.597 58.100 0.018 0.000 1.772 92 Y CB 0.024 38.500 38.460 0.027 0.000 1.361 92 Y HN -0.189 nan 8.280 nan 0.000 0.484 93 R N 1.295 121.823 120.500 0.046 0.000 2.771 93 R HA 0.370 4.710 4.340 -0.000 0.000 0.177 93 R C 0.446 176.729 176.300 -0.030 0.000 0.937 93 R CA 0.542 56.657 56.100 0.025 0.000 1.536 93 R CB 0.137 30.456 30.300 0.032 0.000 1.696 93 R HN 0.351 nan 8.270 nan 0.000 0.550 94 A N 1.949 124.731 122.820 -0.064 0.000 3.026 94 A HA 0.383 4.703 4.320 -0.000 0.000 0.272 94 A C -0.013 177.492 177.584 -0.131 0.000 1.782 94 A CA 0.872 52.858 52.037 -0.085 0.000 1.451 94 A CB -0.642 18.309 19.000 -0.082 0.000 1.081 94 A HN 0.470 nan 8.150 nan 0.000 0.611 95 K N -1.564 118.761 120.400 -0.125 0.000 0.935 95 K HA -0.113 4.207 4.320 -0.000 0.000 0.060 95 K C 0.487 176.988 176.600 -0.165 0.000 2.436 95 K CA 0.565 56.752 56.287 -0.168 0.000 0.971 95 K CB -1.282 31.094 32.500 -0.207 0.000 2.719 95 K HN 0.260 nan 8.250 nan 0.000 0.315 96 L N 1.696 122.867 121.223 -0.088 0.000 2.049 96 L HA 0.294 4.634 4.340 -0.000 0.000 0.203 96 L C 2.328 179.207 176.870 0.014 0.000 1.074 96 L CA 2.134 56.968 54.840 -0.009 0.000 0.749 96 L CB -0.420 41.673 42.059 0.057 0.000 0.907 96 L HN 0.324 nan 8.230 nan 0.000 0.439 97 K N -0.118 120.283 120.400 0.002 0.000 2.025 97 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 97 K C -0.632 175.968 176.600 -0.000 0.000 1.049 97 K CA 1.232 57.526 56.287 0.013 0.000 0.933 97 K CB -1.479 31.025 32.500 0.007 0.000 0.714 97 K HN 0.166 nan 8.250 nan 0.000 0.438 98 P HA -0.206 nan 4.420 nan 0.000 0.203 98 P C -0.061 177.222 177.300 -0.029 0.000 1.087 98 P CA 0.979 64.052 63.100 -0.045 0.000 0.952 98 P CB -0.027 31.622 31.700 -0.086 0.000 0.758 99 L N 0.007 121.177 121.223 -0.089 0.000 2.499 99 L HA 0.008 4.348 4.340 -0.000 0.000 0.273 99 L C 1.824 178.790 176.870 0.160 0.000 1.195 99 L CA 0.856 55.683 54.840 -0.022 0.000 0.882 99 L CB -0.513 41.276 42.059 -0.451 0.000 1.133 99 L HN 0.260 nan 8.230 nan 0.000 0.483 100 G N 2.914 111.843 108.800 0.215 0.000 3.079 100 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.205 100 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.205 100 G C 1.078 176.116 174.900 0.229 0.000 1.203 100 G CA -0.286 44.915 45.100 0.170 0.000 0.929 100 G HN 0.563 nan 8.290 nan 0.000 0.498 101 F N -0.278 119.666 119.950 -0.009 0.000 2.440 101 F HA -0.036 4.491 4.527 -0.000 0.000 0.297 101 F C 2.080 177.874 175.800 -0.010 0.000 1.077 101 F CA 0.483 58.477 58.000 -0.011 0.000 1.462 101 F CB -0.044 38.949 39.000 -0.012 0.000 1.101 101 F HN 0.287 nan 8.300 nan 0.000 0.584 102 L N -1.592 119.719 121.223 0.147 0.000 2.500 102 L HA 0.124 4.464 4.340 -0.000 0.000 0.219 102 L C 0.802 177.693 176.870 0.036 0.000 1.057 102 L CA 0.339 55.225 54.840 0.076 0.000 0.854 102 L CB 0.005 42.108 42.059 0.073 0.000 1.078 102 L HN -0.201 nan 8.230 nan 0.000 0.480 103 T N 1.710 116.286 114.554 0.037 0.000 2.919 103 T HA 0.065 4.415 4.350 -0.000 0.000 0.302 103 T C 0.409 175.106 174.700 -0.004 0.000 1.031 103 T CA -0.107 62.004 62.100 0.017 0.000 1.127 103 T CB 1.034 69.915 68.868 0.022 0.000 0.952 103 T HN 0.201 nan 8.240 nan 0.000 0.540 104 R N 1.438 121.934 120.500 -0.007 0.000 2.783 104 R HA 0.090 4.430 4.340 -0.000 0.000 0.276 104 R C -0.283 176.005 176.300 -0.019 0.000 1.223 104 R CA -0.410 55.680 56.100 -0.017 0.000 1.173 104 R CB 0.338 30.632 30.300 -0.009 0.000 1.157 104 R HN 0.534 nan 8.270 nan 0.000 0.600 105 D N 0.616 121.003 120.400 -0.023 0.000 2.479 105 D HA 0.214 4.854 4.640 -0.000 0.000 0.247 105 D C -1.154 175.137 176.300 -0.015 0.000 1.119 105 D CA -0.191 53.796 54.000 -0.023 0.000 0.922 105 D CB 1.048 41.827 40.800 -0.034 0.000 1.014 105 D HN 0.588 nan 8.370 nan 0.000 0.510 106 A N 4.746 127.560 122.820 -0.009 0.000 2.981 106 A HA 0.241 4.561 4.320 -0.000 0.000 0.280 106 A C 0.213 177.793 177.584 -0.007 0.000 1.797 106 A CA -0.022 52.011 52.037 -0.006 0.000 1.456 106 A CB -0.277 18.721 19.000 -0.003 0.000 1.057 106 A HN 0.462 nan 8.150 nan 0.000 0.602 107 R N 0.947 121.442 120.500 -0.009 0.000 2.659 107 R HA 0.460 4.800 4.340 -0.000 0.000 0.290 107 R C -1.263 175.031 176.300 -0.009 0.000 1.253 107 R CA -0.399 55.695 56.100 -0.009 0.000 1.010 107 R CB 1.911 32.205 30.300 -0.011 0.000 1.236 107 R HN 0.326 nan 8.270 nan 0.000 0.413 108 V N 0.864 120.774 119.914 -0.007 0.000 3.158 108 V HA 0.483 4.603 4.120 -0.000 0.000 0.315 108 V C 0.285 176.376 176.094 -0.005 0.000 1.148 108 V CA -1.191 61.105 62.300 -0.006 0.000 1.042 108 V CB 2.157 33.977 31.823 -0.005 0.000 1.101 108 V HN 0.341 nan 8.190 nan 0.000 0.448 109 V N 1.116 121.027 119.914 -0.005 0.000 2.409 109 V HA 0.101 4.221 4.120 -0.000 0.000 0.270 109 V C 0.582 176.675 176.094 -0.002 0.000 1.019 109 V CA 0.159 62.457 62.300 -0.003 0.000 1.066 109 V CB -0.387 31.434 31.823 -0.003 0.000 1.021 109 V HN 0.892 nan 8.190 nan 0.000 0.476 110 E N 4.647 124.846 120.200 -0.001 0.000 2.415 110 E HA 0.059 4.409 4.350 -0.000 0.000 0.263 110 E C 0.806 177.405 176.600 -0.001 0.000 0.995 110 E CA -0.353 56.047 56.400 -0.001 0.000 0.915 110 E CB 0.552 30.253 29.700 0.003 0.000 0.951 110 E HN 0.661 nan 8.360 nan 0.000 0.449 111 R N 3.505 124.001 120.500 -0.006 0.000 2.817 111 R HA -0.056 4.284 4.340 -0.000 0.000 0.264 111 R C -0.197 176.101 176.300 -0.004 0.000 1.009 111 R CA 0.065 56.159 56.100 -0.011 0.000 1.133 111 R CB 0.574 30.860 30.300 -0.024 0.000 1.013 111 R HN 0.227 nan 8.270 nan 0.000 0.453 112 K N 3.539 123.938 120.400 -0.002 0.000 2.268 112 K HA 0.127 4.447 4.320 -0.000 0.000 0.276 112 K C -1.154 175.451 176.600 0.008 0.000 1.080 112 K CA -0.408 55.888 56.287 0.015 0.000 0.910 112 K CB 0.709 33.224 32.500 0.026 0.000 1.163 112 K HN 0.381 nan 8.250 nan 0.000 0.465 113 K N 4.328 124.743 120.400 0.024 0.000 2.218 113 K HA 0.134 4.454 4.320 -0.000 0.000 0.276 113 K C 0.288 176.989 176.600 0.169 0.000 1.022 113 K CA -0.367 55.942 56.287 0.036 0.000 0.946 113 K CB 0.210 32.752 32.500 0.070 0.000 1.000 113 K HN 0.454 nan 8.250 nan 0.000 0.468 114 Y N -0.674 119.618 120.300 -0.014 0.000 2.139 114 Y HA 0.137 4.687 4.550 -0.000 0.000 0.368 114 Y C 1.577 177.453 175.900 -0.040 0.000 1.260 114 Y CA -0.586 57.502 58.100 -0.019 0.000 1.696 114 Y CB -0.110 38.340 38.460 -0.017 0.000 1.439 114 Y HN 0.707 nan 8.280 nan 0.000 0.707 115 G N 0.267 109.056 108.800 -0.019 0.000 2.451 115 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 115 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 115 G C 0.027 174.844 174.900 -0.139 0.000 1.033 115 G CA 0.869 45.865 45.100 -0.174 0.000 0.633 115 G HN 0.626 nan 8.290 nan 0.000 0.537 116 K N -0.636 119.729 120.400 -0.060 0.000 2.328 116 K HA 0.526 4.846 4.320 -0.000 0.000 0.246 116 K C 0.763 177.332 176.600 -0.052 0.000 0.955 116 K CA -0.951 55.273 56.287 -0.106 0.000 0.817 116 K CB 1.324 33.810 32.500 -0.023 0.000 1.208 116 K HN 0.125 nan 8.250 nan 0.000 0.432 117 H N 1.406 120.488 119.070 0.020 0.000 2.299 117 H HA -0.012 4.544 4.556 -0.000 0.000 0.302 117 H C 0.230 175.571 175.328 0.021 0.000 1.078 117 H CA 1.438 57.498 56.048 0.020 0.000 1.323 117 H CB 0.424 30.194 29.762 0.013 0.000 1.381 117 H HN 0.321 nan 8.280 nan 0.000 0.498 118 K N -0.118 120.374 120.400 0.154 0.000 3.010 118 K HA 0.433 4.753 4.320 -0.000 0.000 0.211 118 K C 0.502 177.136 176.600 0.057 0.000 1.146 118 K CA 0.360 56.698 56.287 0.085 0.000 1.070 118 K CB 1.279 33.820 32.500 0.068 0.000 0.908 118 K HN 0.259 nan 8.250 nan 0.000 0.463 119 A N 0.593 123.446 122.820 0.055 0.000 4.219 119 A HA -0.322 3.998 4.320 -0.000 0.000 0.252 119 A C 1.585 179.188 177.584 0.033 0.000 0.737 119 A CA 1.949 54.009 52.037 0.039 0.000 1.245 119 A CB -0.902 18.114 19.000 0.027 0.000 1.105 119 A HN 0.484 nan 8.150 nan 0.000 0.713 120 R N -2.151 118.370 120.500 0.035 0.000 2.437 120 R HA 0.151 4.491 4.340 -0.000 0.000 0.184 120 R C 0.931 177.249 176.300 0.031 0.000 0.850 120 R CA -0.064 56.053 56.100 0.028 0.000 1.073 120 R CB 0.044 30.358 30.300 0.024 0.000 1.336 120 R HN 0.444 nan 8.270 nan 0.000 0.640 121 R N 2.632 123.162 120.500 0.049 0.000 2.488 121 R HA 0.076 4.416 4.340 -0.000 0.000 0.317 121 R C -1.062 175.270 176.300 0.054 0.000 0.941 121 R CA 0.333 56.474 56.100 0.068 0.000 1.076 121 R CB 0.356 30.719 30.300 0.104 0.000 0.917 121 R HN 0.137 nan 8.270 nan 0.000 0.407 122 A N 8.046 130.883 122.820 0.027 0.000 2.290 122 A HA 0.454 4.774 4.320 -0.000 0.000 0.310 122 A C -2.018 175.542 177.584 -0.041 0.000 1.202 122 A CA -1.632 50.383 52.037 -0.036 0.000 0.837 122 A CB 0.574 19.554 19.000 -0.032 0.000 1.139 122 A HN 0.613 nan 8.150 nan 0.000 0.509 123 P HA -0.072 nan 4.420 nan 0.000 0.264 123 P C -0.127 177.169 177.300 -0.006 0.000 1.179 123 P CA 0.138 63.127 63.100 -0.186 0.000 0.763 123 P CB 0.399 31.877 31.700 -0.370 0.000 0.806 124 Q N 1.855 121.711 119.800 0.093 0.000 2.469 124 Q HA -0.031 4.309 4.340 -0.000 0.000 0.279 124 Q C -1.045 175.031 176.000 0.127 0.000 1.097 124 Q CA 0.381 56.249 55.803 0.109 0.000 0.951 124 Q CB 0.167 28.971 28.738 0.110 0.000 1.297 124 Q HN 0.536 nan 8.270 nan 0.000 0.465 125 Y N 1.153 121.457 120.300 0.007 0.000 2.409 125 Y HA 0.264 4.814 4.550 -0.000 0.000 0.339 125 Y C 0.083 175.983 175.900 0.001 0.000 1.033 125 Y CA -0.688 57.411 58.100 -0.002 0.000 1.094 125 Y CB 1.768 40.226 38.460 -0.004 0.000 1.210 125 Y HN 0.747 nan 8.280 nan 0.000 0.456 126 S N 2.581 118.537 115.700 0.426 0.000 3.036 126 S HA 0.086 4.556 4.470 -0.000 0.000 0.194 126 S C 0.877 175.538 174.600 0.102 0.000 0.797 126 S CA 0.278 58.583 58.200 0.176 0.000 0.822 126 S CB 0.180 63.455 63.200 0.124 0.000 0.810 126 S HN 0.809 nan 8.310 nan 0.000 0.629 127 K N 0.413 120.918 120.400 0.175 0.000 4.018 127 K HA -0.245 4.075 4.320 -0.000 0.000 0.416 127 K C 0.451 177.072 176.600 0.036 0.000 0.464 127 K CA 1.504 57.849 56.287 0.097 0.000 1.816 127 K CB -1.085 31.378 32.500 -0.062 0.000 0.928 127 K HN 0.431 nan 8.250 nan 0.000 0.497 128 R N 0.000 120.508 120.500 0.013 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.103 56.100 0.005 0.000 0.921 128 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535