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 3ohc_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA 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 0.000 176.563 176.600 -0.062 0.000 1.382 2 E CA 0.000 56.409 56.400 0.016 0.000 0.976 2 E CB 0.000 29.713 29.700 0.022 0.000 0.812 3 Q N 1.126 120.950 119.800 0.039 0.000 2.322 3 Q HA 0.488 4.828 4.340 -0.000 0.000 0.265 3 Q C -1.470 174.745 176.000 0.358 0.000 0.985 3 Q CA -0.867 54.965 55.803 0.049 0.000 0.849 3 Q CB 1.490 30.170 28.738 -0.097 0.000 1.274 3 Q HN 0.171 nan 8.270 nan 0.000 0.449 4 Y N 2.215 122.533 120.300 0.030 0.000 2.385 4 Y HA 0.275 4.825 4.550 -0.000 0.000 0.341 4 Y C -0.857 175.288 175.900 0.408 0.000 0.965 4 Y CA -1.838 56.319 58.100 0.095 0.000 1.180 4 Y CB 0.233 38.592 38.460 -0.169 0.000 1.139 4 Y HN 0.669 nan 8.280 nan 0.000 0.502 5 Y N 1.971 122.594 120.300 0.538 0.000 2.342 5 Y HA 0.752 5.302 4.550 -0.000 0.000 0.334 5 Y C 0.137 176.169 175.900 0.221 0.000 1.067 5 Y CA -0.557 57.787 58.100 0.407 0.000 1.128 5 Y CB 1.434 40.178 38.460 0.474 0.000 1.200 5 Y HN 0.703 nan 8.280 nan 0.000 0.464 6 G N 2.516 110.888 108.800 -0.713 0.000 2.571 6 G HA2 0.412 4.372 3.960 -0.000 0.000 0.304 6 G HA3 0.412 4.372 3.960 -0.000 0.000 0.304 6 G C -1.515 172.863 174.900 -0.870 0.000 1.314 6 G CA -0.898 43.842 45.100 -0.599 0.000 0.975 6 G HN 0.518 nan 8.290 nan 0.000 0.485 7 T N 1.282 115.545 114.554 -0.485 0.000 2.811 7 T HA 0.543 4.893 4.350 -0.000 0.000 0.309 7 T C 0.690 175.292 174.700 -0.163 0.000 1.005 7 T CA -0.073 61.852 62.100 -0.293 0.000 0.955 7 T CB 0.962 69.770 68.868 -0.099 0.000 0.970 7 T HN 0.738 nan 8.240 nan 0.000 0.496 8 G N 2.568 111.280 108.800 -0.147 0.000 2.377 8 G HA2 0.672 4.632 3.960 -0.000 0.000 0.299 8 G HA3 0.672 4.632 3.960 -0.000 0.000 0.299 8 G C -0.577 174.300 174.900 -0.038 0.000 1.150 8 G CA -0.665 44.385 45.100 -0.083 0.000 0.847 8 G HN 0.648 nan 8.290 nan 0.000 0.501 9 R N 1.071 121.557 120.500 -0.022 0.000 2.633 9 R HA 0.486 4.826 4.340 -0.000 0.000 0.256 9 R C -1.495 174.803 176.300 -0.003 0.000 1.131 9 R CA -0.780 55.316 56.100 -0.006 0.000 0.994 9 R CB 1.377 31.677 30.300 -0.001 0.000 1.261 9 R HN 0.565 nan 8.270 nan 0.000 0.446 10 R N 3.836 124.336 120.500 0.000 0.000 3.072 10 R HA 0.075 4.415 4.340 -0.000 0.000 0.293 10 R C -1.570 174.730 176.300 -0.000 0.000 1.210 10 R CA -0.502 55.598 56.100 -0.000 0.000 1.121 10 R CB 1.207 31.505 30.300 -0.003 0.000 1.286 10 R HN 0.850 nan 8.270 nan 0.000 0.393 11 K N 3.217 123.618 120.400 0.001 0.000 3.585 11 K HA -0.168 4.152 4.320 -0.000 0.000 0.275 11 K C -0.591 176.010 176.600 0.002 0.000 1.026 11 K CA 1.395 57.682 56.287 -0.000 0.000 0.800 11 K CB -0.449 32.049 32.500 -0.004 0.000 1.401 11 K HN 0.790 nan 8.250 nan 0.000 0.453 12 E N -3.182 117.021 120.200 0.005 0.000 2.389 12 E HA -0.242 4.108 4.350 -0.000 0.000 0.243 12 E C -0.602 176.005 176.600 0.012 0.000 1.154 12 E CA 1.474 57.879 56.400 0.008 0.000 0.723 12 E CB -1.666 28.038 29.700 0.007 0.000 1.261 12 E HN 0.687 nan 8.360 nan 0.000 0.390 13 A N -0.469 122.359 122.820 0.013 0.000 2.455 13 A HA 0.700 5.020 4.320 -0.000 0.000 0.300 13 A C -0.590 177.006 177.584 0.019 0.000 1.040 13 A CA -0.444 51.605 52.037 0.019 0.000 0.697 13 A CB 2.102 21.112 19.000 0.017 0.000 1.265 13 A HN 0.050 nan 8.150 nan 0.000 0.407 14 V N 1.007 120.937 119.914 0.026 0.000 2.686 14 V HA 0.787 4.907 4.120 -0.000 0.000 0.306 14 V C 0.067 176.174 176.094 0.021 0.000 1.065 14 V CA -0.161 62.153 62.300 0.022 0.000 0.894 14 V CB 1.706 33.547 31.823 0.029 0.000 1.004 14 V HN 1.541 nan 8.190 nan 0.000 0.424 15 A N 4.969 127.791 122.820 0.003 0.000 2.343 15 A HA 0.838 5.158 4.320 -0.000 0.000 0.316 15 A C -0.367 177.187 177.584 -0.050 0.000 1.104 15 A CA -0.817 51.209 52.037 -0.019 0.000 0.768 15 A CB 1.202 20.194 19.000 -0.013 0.000 1.213 15 A HN 0.825 nan 8.150 nan 0.000 0.456 16 R N 1.947 122.403 120.500 -0.073 0.000 2.215 16 R HA 0.470 4.810 4.340 -0.000 0.000 0.337 16 R C -1.126 174.957 176.300 -0.362 0.000 1.010 16 R CA -0.432 55.625 56.100 -0.072 0.000 0.871 16 R CB 1.315 31.547 30.300 -0.113 0.000 1.134 16 R HN 0.400 nan 8.270 nan 0.000 0.477 17 V N 4.949 124.649 119.914 -0.357 0.000 2.439 17 V HA 0.416 4.536 4.120 -0.000 0.000 0.282 17 V C -0.254 175.728 176.094 -0.185 0.000 1.039 17 V CA -0.309 61.819 62.300 -0.287 0.000 0.913 17 V CB 0.842 32.551 31.823 -0.190 0.000 0.983 17 V HN 0.572 nan 8.190 nan 0.000 0.460 18 F N 4.727 124.793 119.950 0.193 0.000 2.520 18 F HA 0.641 5.168 4.527 -0.000 0.000 0.322 18 F C -0.215 175.657 175.800 0.120 0.000 1.103 18 F CA -0.954 57.181 58.000 0.225 0.000 0.926 18 F CB 1.967 41.138 39.000 0.285 0.000 1.154 18 F HN 0.170 nan 8.300 nan 0.000 0.453 19 L N 4.082 125.469 121.223 0.272 0.000 2.345 19 L HA 0.553 4.893 4.340 -0.000 0.000 0.274 19 L C -0.821 175.929 176.870 -0.201 0.000 0.999 19 L CA -0.703 54.177 54.840 0.066 0.000 0.849 19 L CB 1.677 43.765 42.059 0.049 0.000 1.220 19 L HN 0.535 nan 8.230 nan 0.000 0.422 20 R N 3.576 124.001 120.500 -0.125 0.000 2.343 20 R HA 0.464 4.804 4.340 -0.000 0.000 0.320 20 R C -2.547 173.588 176.300 -0.276 0.000 0.956 20 R CA -1.845 54.110 56.100 -0.242 0.000 0.836 20 R CB 1.298 31.514 30.300 -0.140 0.000 1.151 20 R HN 0.188 nan 8.270 nan 0.000 0.450 21 P HA 0.141 nan 4.420 nan 0.000 0.264 21 P C -0.017 177.124 177.300 -0.265 0.000 1.183 21 P CA 0.439 63.272 63.100 -0.446 0.000 0.763 21 P CB 1.000 32.458 31.700 -0.403 0.000 0.807 22 G N 2.404 111.063 108.800 -0.235 0.000 2.600 22 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.103 22 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.103 22 G C 0.402 175.238 174.900 -0.108 0.000 1.090 22 G CA -0.264 44.750 45.100 -0.143 0.000 1.090 22 G HN 0.411 nan 8.290 nan 0.000 0.500 23 N N -0.061 118.597 118.700 -0.069 0.000 2.073 23 N HA 0.321 5.061 4.740 -0.000 0.000 0.190 23 N C 1.613 177.103 175.510 -0.033 0.000 1.075 23 N CA 2.045 55.069 53.050 -0.043 0.000 0.866 23 N CB -0.035 38.437 38.487 -0.025 0.000 1.051 23 N HN 1.075 nan 8.380 nan 0.000 0.437 24 G N -0.622 108.167 108.800 -0.017 0.000 4.276 24 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.178 24 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.178 24 G C -0.782 174.118 174.900 -0.001 0.000 0.785 24 G CA -0.387 44.710 45.100 -0.004 0.000 0.853 24 G HN 0.357 nan 8.290 nan 0.000 0.428 25 K N 0.827 121.231 120.400 0.008 0.000 2.611 25 K HA 0.270 4.589 4.320 -0.000 0.000 0.280 25 K C -0.677 175.937 176.600 0.023 0.000 0.964 25 K CA 0.321 56.622 56.287 0.024 0.000 1.029 25 K CB 0.890 33.410 32.500 0.033 0.000 0.862 25 K HN 0.100 nan 8.250 nan 0.000 0.501 26 V N 2.218 122.152 119.914 0.034 0.000 2.623 26 V HA 0.257 4.377 4.120 -0.000 0.000 0.304 26 V C -0.636 175.515 176.094 0.095 0.000 1.054 26 V CA -0.837 61.476 62.300 0.022 0.000 0.882 26 V CB 2.097 33.830 31.823 -0.149 0.000 1.002 26 V HN 0.976 nan 8.190 nan 0.000 0.424 27 T N 3.771 118.367 114.554 0.070 0.000 2.912 27 T HA 0.787 5.137 4.350 -0.000 0.000 0.288 27 T C -0.772 173.835 174.700 -0.155 0.000 1.030 27 T CA -0.545 61.565 62.100 0.017 0.000 1.020 27 T CB 2.058 71.005 68.868 0.132 0.000 1.056 27 T HN 0.393 nan 8.240 nan 0.000 0.480 28 V N 3.068 122.833 119.914 -0.249 0.000 2.668 28 V HA 0.363 4.483 4.120 -0.000 0.000 0.304 28 V C -0.262 175.514 176.094 -0.531 0.000 1.071 28 V CA -1.162 60.899 62.300 -0.398 0.000 0.894 28 V CB 1.693 33.295 31.823 -0.369 0.000 1.008 28 V HN 0.960 nan 8.190 nan 0.000 0.425 29 N N 3.353 121.782 118.700 -0.452 0.000 2.708 29 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 29 N C 1.046 176.398 175.510 -0.263 0.000 1.017 29 N CA 1.888 54.724 53.050 -0.356 0.000 0.742 29 N CB -0.881 37.337 38.487 -0.448 0.000 0.943 29 N HN 1.693 nan 8.380 nan 0.000 0.539 30 G N -1.329 107.383 108.800 -0.147 0.000 2.182 30 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 30 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 30 G C -0.262 174.590 174.900 -0.080 0.000 1.042 30 G CA 0.513 45.590 45.100 -0.040 0.000 0.775 30 G HN 0.593 nan 8.290 nan 0.000 0.501 31 Q N -0.715 118.999 119.800 -0.142 0.000 2.418 31 Q HA 0.270 4.610 4.340 -0.000 0.000 0.282 31 Q C -0.941 175.014 176.000 -0.075 0.000 1.044 31 Q CA -0.987 54.752 55.803 -0.107 0.000 0.813 31 Q CB 1.778 30.432 28.738 -0.140 0.000 1.428 31 Q HN 0.300 nan 8.270 nan 0.000 0.402 32 D N 0.716 121.107 120.400 -0.015 0.000 2.449 32 D HA -0.060 4.580 4.640 -0.000 0.000 0.236 32 D C 0.413 176.721 176.300 0.013 0.000 1.149 32 D CA 0.381 54.397 54.000 0.027 0.000 0.878 32 D CB 0.655 41.478 40.800 0.039 0.000 1.198 32 D HN 0.469 nan 8.370 nan 0.000 0.446 33 F N 3.999 123.902 119.950 -0.079 0.000 2.102 33 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 33 F C 1.620 177.384 175.800 -0.060 0.000 1.105 33 F CA 1.426 59.353 58.000 -0.122 0.000 1.239 33 F CB -0.171 38.804 39.000 -0.041 0.000 0.991 33 F HN 0.382 nan 8.300 nan 0.000 0.474 34 N N -0.104 118.617 118.700 0.034 0.000 2.449 34 N HA -0.042 4.698 4.740 -0.000 0.000 0.191 34 N C 1.344 176.824 175.510 -0.050 0.000 1.161 34 N CA 0.545 53.577 53.050 -0.030 0.000 0.863 34 N CB -0.045 38.512 38.487 0.116 0.000 0.980 34 N HN 0.560 nan 8.380 nan 0.000 0.458 35 E N -1.114 119.051 120.200 -0.058 0.000 2.399 35 E HA -0.028 4.322 4.350 -0.000 0.000 0.205 35 E C 0.832 177.422 176.600 -0.018 0.000 0.906 35 E CA 0.028 56.414 56.400 -0.024 0.000 0.998 35 E CB 0.122 29.825 29.700 0.006 0.000 1.002 35 E HN 0.359 nan 8.360 nan 0.000 0.501 36 Y N -0.220 119.926 120.300 -0.257 0.000 2.397 36 Y HA 0.150 4.700 4.550 -0.000 0.000 0.292 36 Y C 0.598 176.391 175.900 -0.179 0.000 1.115 36 Y CA 0.860 58.783 58.100 -0.295 0.000 1.208 36 Y CB 0.325 38.486 38.460 -0.497 0.000 1.046 36 Y HN -0.057 nan 8.280 nan 0.000 0.552 37 F N 1.488 121.225 119.950 -0.355 0.000 2.925 37 F HA 0.223 4.750 4.527 -0.000 0.000 0.302 37 F C 0.590 176.210 175.800 -0.301 0.000 1.189 37 F CA -0.605 57.132 58.000 -0.438 0.000 1.346 37 F CB -0.150 38.497 39.000 -0.588 0.000 0.954 37 F HN -0.058 nan 8.300 nan 0.000 0.506 38 Q N 0.678 120.444 119.800 -0.058 0.000 2.313 38 Q HA 0.333 4.673 4.340 -0.000 0.000 0.266 38 Q C 1.180 177.154 176.000 -0.042 0.000 0.989 38 Q CA 0.996 56.772 55.803 -0.045 0.000 0.890 38 Q CB 1.188 29.905 28.738 -0.035 0.000 1.200 38 Q HN 0.699 nan 8.270 nan 0.000 0.396 39 G N 3.426 112.207 108.800 -0.032 0.000 2.253 39 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.251 39 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.251 39 G C 0.058 174.933 174.900 -0.042 0.000 0.998 39 G CA 0.177 45.259 45.100 -0.031 0.000 0.621 39 G HN 0.580 nan 8.290 nan 0.000 0.524 40 L N 2.185 123.371 121.223 -0.060 0.000 2.363 40 L HA 0.309 4.649 4.340 -0.000 0.000 0.286 40 L C 1.725 178.557 176.870 -0.062 0.000 1.106 40 L CA -0.668 54.121 54.840 -0.085 0.000 0.859 40 L CB 1.289 43.256 42.059 -0.153 0.000 1.223 40 L HN -0.001 nan 8.230 nan 0.000 0.446 41 V N 2.313 122.202 119.914 -0.042 0.000 3.541 41 V HA -0.096 4.024 4.120 -0.000 0.000 0.272 41 V C 2.050 178.134 176.094 -0.016 0.000 1.215 41 V CA 0.996 63.286 62.300 -0.017 0.000 1.176 41 V CB -0.970 30.847 31.823 -0.010 0.000 0.854 41 V HN 0.770 nan 8.190 nan 0.000 0.496 42 R N 0.112 120.584 120.500 -0.047 0.000 2.290 42 R HA 0.218 4.558 4.340 -0.000 0.000 0.197 42 R C 2.242 178.517 176.300 -0.042 0.000 0.913 42 R CA 0.783 56.855 56.100 -0.047 0.000 1.040 42 R CB -0.065 30.187 30.300 -0.081 0.000 0.992 42 R HN 0.447 nan 8.270 nan 0.000 0.500 43 A N 0.913 123.700 122.820 -0.056 0.000 1.859 43 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 43 A C 1.869 179.608 177.584 0.259 0.000 1.209 43 A CA 2.163 54.201 52.037 0.002 0.000 0.639 43 A CB -1.065 17.918 19.000 -0.027 0.000 0.835 43 A HN 0.279 nan 8.150 nan 0.000 0.450 44 V N -2.871 117.184 119.914 0.235 0.000 3.546 44 V HA 0.315 4.435 4.120 -0.000 0.000 0.272 44 V C 1.883 178.057 176.094 0.133 0.000 1.228 44 V CA 1.204 63.650 62.300 0.244 0.000 1.184 44 V CB -1.491 30.439 31.823 0.178 0.000 0.886 44 V HN 0.596 nan 8.190 nan 0.000 0.508 45 A N 0.644 123.527 122.820 0.105 0.000 1.903 45 A HA 0.352 4.672 4.320 -0.000 0.000 0.213 45 A C 2.476 180.083 177.584 0.038 0.000 1.185 45 A CA 1.365 53.439 52.037 0.062 0.000 0.628 45 A CB -0.765 18.259 19.000 0.041 0.000 0.830 45 A HN 0.908 nan 8.150 nan 0.000 0.446 46 A N -0.009 122.847 122.820 0.060 0.000 1.903 46 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 46 A C 1.456 178.993 177.584 -0.078 0.000 1.191 46 A CA 1.718 53.764 52.037 0.015 0.000 0.638 46 A CB -0.681 18.399 19.000 0.134 0.000 0.823 46 A HN 0.427 nan 8.150 nan 0.000 0.451 47 L N 0.135 121.314 121.223 -0.073 0.000 2.801 47 L HA 0.108 4.448 4.340 -0.000 0.000 0.250 47 L C 1.595 178.402 176.870 -0.105 0.000 1.222 47 L CA 0.873 55.629 54.840 -0.140 0.000 1.054 47 L CB -0.647 41.303 42.059 -0.182 0.000 1.330 47 L HN 0.434 nan 8.230 nan 0.000 0.426 48 E N 0.728 120.855 120.200 -0.123 0.000 2.170 48 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 48 E C -0.595 175.926 176.600 -0.132 0.000 0.981 48 E CA 0.583 56.952 56.400 -0.053 0.000 0.830 48 E CB -0.506 29.235 29.700 0.069 0.000 0.775 48 E HN 0.261 nan 8.360 nan 0.000 0.470 49 P HA -0.111 nan 4.420 nan 0.000 0.221 49 P C 1.323 178.546 177.300 -0.128 0.000 1.150 49 P CA 0.890 63.664 63.100 -0.543 0.000 0.800 49 P CB 0.068 31.243 31.700 -0.874 0.000 0.787 50 L N -0.791 120.350 121.223 -0.137 0.000 2.362 50 L HA -0.033 4.307 4.340 -0.000 0.000 0.219 50 L C 2.141 179.025 176.870 0.023 0.000 1.134 50 L CA 1.012 55.814 54.840 -0.063 0.000 0.807 50 L CB -0.310 41.695 42.059 -0.090 0.000 0.927 50 L HN -0.086 nan 8.230 nan 0.000 0.447 51 R N -0.625 119.897 120.500 0.038 0.000 2.466 51 R HA 0.240 4.580 4.340 -0.000 0.000 0.279 51 R C 0.664 177.026 176.300 0.103 0.000 0.976 51 R CA 0.288 56.430 56.100 0.069 0.000 1.081 51 R CB 0.472 30.806 30.300 0.057 0.000 1.215 51 R HN 0.100 nan 8.270 nan 0.000 0.546 52 A N 0.300 123.202 122.820 0.137 0.000 2.585 52 A HA 0.225 4.545 4.320 -0.000 0.000 0.281 52 A C 0.736 178.412 177.584 0.153 0.000 0.945 52 A CA -0.371 51.754 52.037 0.147 0.000 1.031 52 A CB 0.325 19.450 19.000 0.208 0.000 1.221 52 A HN 0.133 nan 8.150 nan 0.000 0.496 53 V N -5.237 114.790 119.914 0.190 0.000 3.245 53 V HA 0.280 4.400 4.120 -0.000 0.000 0.246 53 V C 0.518 176.873 176.094 0.435 0.000 1.487 53 V CA 0.821 63.335 62.300 0.357 0.000 1.154 53 V CB 0.239 32.339 31.823 0.462 0.000 0.971 53 V HN 0.223 nan 8.190 nan 0.000 0.443 54 D N 0.826 121.310 120.400 0.139 0.000 2.139 54 D HA -0.131 4.508 4.640 -0.000 0.000 0.166 54 D C 0.806 177.192 176.300 0.142 0.000 1.145 54 D CA 1.524 55.603 54.000 0.132 0.000 1.097 54 D CB -1.615 39.273 40.800 0.147 0.000 1.164 54 D HN 1.063 nan 8.370 nan 0.000 0.513 55 A N 0.784 123.711 122.820 0.179 0.000 3.158 55 A HA 0.620 4.940 4.320 -0.000 0.000 0.319 55 A C 1.143 178.875 177.584 0.247 0.000 1.204 55 A CA -0.349 51.827 52.037 0.232 0.000 0.992 55 A CB -0.047 19.177 19.000 0.373 0.000 1.110 55 A HN 0.234 nan 8.150 nan 0.000 0.519 56 L N 1.033 122.341 121.223 0.143 0.000 2.221 56 L HA 0.297 4.637 4.340 -0.000 0.000 0.202 56 L C 1.779 178.706 176.870 0.094 0.000 1.074 56 L CA 1.273 56.174 54.840 0.101 0.000 0.795 56 L CB 0.238 42.321 42.059 0.040 0.000 0.960 56 L HN 0.529 nan 8.230 nan 0.000 0.458 57 G N -0.482 108.354 108.800 0.060 0.000 3.424 57 G HA2 0.101 4.061 3.960 -0.000 0.000 0.263 57 G HA3 0.101 4.061 3.960 -0.000 0.000 0.263 57 G C 0.931 175.814 174.900 -0.028 0.000 1.310 57 G CA -0.287 44.823 45.100 0.016 0.000 1.089 57 G HN 0.319 nan 8.290 nan 0.000 0.534 58 R N -0.972 119.509 120.500 -0.032 0.000 2.487 58 R HA 0.255 4.595 4.340 -0.000 0.000 0.272 58 R C -0.771 175.162 176.300 -0.612 0.000 0.928 58 R CA -0.074 55.850 56.100 -0.294 0.000 1.077 58 R CB 0.798 30.897 30.300 -0.335 0.000 1.265 58 R HN 0.273 nan 8.270 nan 0.000 0.537 59 F N 0.971 120.863 119.950 -0.096 0.000 2.553 59 F HA 0.270 4.797 4.527 -0.000 0.000 0.335 59 F C -0.444 175.297 175.800 -0.098 0.000 1.148 59 F CA -1.239 56.683 58.000 -0.130 0.000 0.963 59 F CB 1.599 40.520 39.000 -0.131 0.000 1.217 59 F HN -0.259 nan 8.300 nan 0.000 0.441 60 D N 3.589 124.005 120.400 0.026 0.000 2.470 60 D HA 0.256 4.896 4.640 -0.000 0.000 0.226 60 D C 0.153 176.502 176.300 0.082 0.000 1.196 60 D CA 0.198 54.217 54.000 0.030 0.000 0.979 60 D CB 0.994 41.790 40.800 -0.006 0.000 1.059 60 D HN 0.524 nan 8.370 nan 0.000 0.515 61 A N 3.173 126.040 122.820 0.078 0.000 2.444 61 A HA 0.075 4.395 4.320 -0.000 0.000 0.273 61 A C -0.541 177.132 177.584 0.149 0.000 1.136 61 A CA -0.182 51.908 52.037 0.090 0.000 0.799 61 A CB -0.094 18.903 19.000 -0.005 0.000 1.081 61 A HN 0.502 nan 8.150 nan 0.000 0.509 62 Y N 3.931 124.295 120.300 0.107 0.000 2.369 62 Y HA 0.585 5.135 4.550 -0.000 0.000 0.337 62 Y C -0.865 175.098 175.900 0.105 0.000 0.961 62 Y CA -0.972 57.206 58.100 0.130 0.000 1.186 62 Y CB 0.539 39.118 38.460 0.197 0.000 1.139 62 Y HN 0.553 nan 8.280 nan 0.000 0.494 63 I N 4.128 124.428 120.570 -0.449 0.000 2.693 63 I HA 0.495 4.665 4.170 -0.000 0.000 0.303 63 I C -0.239 175.558 176.117 -0.533 0.000 1.025 63 I CA -0.495 60.565 61.300 -0.400 0.000 1.086 63 I CB 2.392 40.288 38.000 -0.172 0.000 1.268 63 I HN 0.502 nan 8.210 nan 0.000 0.440 64 T N 3.711 118.060 114.554 -0.343 0.000 3.209 64 T HA 0.301 4.651 4.350 -0.000 0.000 0.366 64 T C -0.693 173.941 174.700 -0.109 0.000 1.293 64 T CA -0.241 61.717 62.100 -0.237 0.000 1.417 64 T CB 0.662 69.439 68.868 -0.151 0.000 1.013 64 T HN 0.354 nan 8.240 nan 0.000 0.572 65 V N 2.845 122.722 119.914 -0.062 0.000 2.785 65 V HA 0.780 4.900 4.120 -0.000 0.000 0.300 65 V C -0.163 175.955 176.094 0.040 0.000 1.062 65 V CA -0.469 61.845 62.300 0.023 0.000 1.029 65 V CB 1.483 33.373 31.823 0.112 0.000 1.024 65 V HN 0.760 nan 8.190 nan 0.000 0.477 66 R N 3.381 123.912 120.500 0.051 0.000 2.522 66 R HA 0.564 4.904 4.340 -0.000 0.000 0.273 66 R C -0.504 175.826 176.300 0.049 0.000 1.133 66 R CA 0.332 56.462 56.100 0.050 0.000 0.969 66 R CB 1.451 31.768 30.300 0.029 0.000 1.235 66 R HN 1.604 nan 8.270 nan 0.000 0.433 67 G N 1.430 110.263 108.800 0.055 0.000 2.690 67 G HA2 0.314 4.274 3.960 -0.000 0.000 0.686 67 G HA3 0.314 4.274 3.960 -0.000 0.000 0.686 67 G C 0.289 175.212 174.900 0.038 0.000 1.277 67 G CA -0.333 44.792 45.100 0.041 0.000 0.799 67 G HN 1.518 nan 8.290 nan 0.000 0.613 68 G N -0.345 108.471 108.800 0.026 0.000 2.603 68 G HA2 0.536 4.496 3.960 -0.000 0.000 0.245 68 G HA3 0.536 4.496 3.960 -0.000 0.000 0.245 68 G C 1.153 176.060 174.900 0.011 0.000 1.195 68 G CA 1.168 46.277 45.100 0.016 0.000 0.953 68 G HN 2.878 nan 8.290 nan 0.000 0.566 69 G N -1.278 107.523 108.800 0.001 0.000 2.642 69 G HA2 0.649 4.609 3.960 -0.000 0.000 0.293 69 G HA3 0.649 4.609 3.960 -0.000 0.000 0.293 69 G C 0.255 175.136 174.900 -0.032 0.000 1.341 69 G CA 0.624 45.715 45.100 -0.015 0.000 0.916 69 G HN 0.875 nan 8.290 nan 0.000 0.474 70 K N -0.100 120.265 120.400 -0.059 0.000 2.360 70 K HA -0.070 4.250 4.320 -0.000 0.000 0.201 70 K C 2.085 178.553 176.600 -0.220 0.000 1.046 70 K CA 1.999 58.216 56.287 -0.117 0.000 0.940 70 K CB 0.074 32.483 32.500 -0.151 0.000 0.748 70 K HN 0.339 nan 8.250 nan 0.000 0.465 71 S N -2.092 113.510 115.700 -0.164 0.000 2.506 71 S HA 0.159 4.629 4.470 -0.000 0.000 0.219 71 S C 1.696 176.225 174.600 -0.119 0.000 1.031 71 S CA 0.309 58.401 58.200 -0.181 0.000 0.911 71 S CB 0.155 63.272 63.200 -0.138 0.000 0.812 71 S HN 0.446 nan 8.310 nan 0.000 0.497 72 G N 0.906 109.662 108.800 -0.073 0.000 2.448 72 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.218 72 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.218 72 G C 1.366 176.249 174.900 -0.029 0.000 1.135 72 G CA 0.359 45.435 45.100 -0.041 0.000 0.784 72 G HN 0.537 nan 8.290 nan 0.000 0.543 73 Q N -0.264 119.520 119.800 -0.027 0.000 2.083 73 Q HA 0.084 4.424 4.340 -0.000 0.000 0.198 73 Q C 2.525 178.529 176.000 0.007 0.000 0.969 73 Q CA 0.737 56.555 55.803 0.026 0.000 0.838 73 Q CB -0.120 28.685 28.738 0.112 0.000 0.900 73 Q HN 0.496 nan 8.270 nan 0.000 0.436 74 I N 1.138 121.641 120.570 -0.111 0.000 2.394 74 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 74 I C 1.567 177.652 176.117 -0.053 0.000 1.136 74 I CA 0.928 62.148 61.300 -0.133 0.000 1.425 74 I CB -0.269 37.519 38.000 -0.354 0.000 1.079 74 I HN 0.190 nan 8.210 nan 0.000 0.425 75 D N 1.163 121.532 120.400 -0.052 0.000 2.183 75 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 75 D C 2.256 178.545 176.300 -0.017 0.000 0.969 75 D CA 1.385 55.370 54.000 -0.026 0.000 0.842 75 D CB 0.196 40.983 40.800 -0.021 0.000 0.957 75 D HN 0.345 nan 8.370 nan 0.000 0.484 76 A N 1.235 124.047 122.820 -0.012 0.000 1.873 76 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 76 A C 2.314 179.884 177.584 -0.023 0.000 1.186 76 A CA 0.689 52.719 52.037 -0.012 0.000 0.616 76 A CB -0.626 18.374 19.000 0.000 0.000 0.823 76 A HN 0.137 nan 8.150 nan 0.000 0.442 77 I N -0.392 120.180 120.570 0.003 0.000 2.226 77 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 77 I C 2.482 178.568 176.117 -0.051 0.000 1.100 77 I CA 1.831 63.131 61.300 0.001 0.000 1.374 77 I CB -0.314 37.750 38.000 0.106 0.000 1.057 77 I HN 0.341 nan 8.210 nan 0.000 0.413 78 K N 1.070 121.439 120.400 -0.052 0.000 2.283 78 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 78 K C 2.103 178.614 176.600 -0.147 0.000 1.048 78 K CA 0.845 57.060 56.287 -0.119 0.000 0.948 78 K CB 0.135 32.580 32.500 -0.092 0.000 0.742 78 K HN 0.295 nan 8.250 nan 0.000 0.458 79 L N -0.275 120.897 121.223 -0.085 0.000 2.249 79 L HA 0.086 4.426 4.340 -0.000 0.000 0.207 79 L C 1.793 178.606 176.870 -0.095 0.000 1.090 79 L CA 1.698 56.499 54.840 -0.064 0.000 0.802 79 L CB -0.739 41.303 42.059 -0.028 0.000 0.947 79 L HN 0.250 nan 8.230 nan 0.000 0.453 80 G N -0.108 108.621 108.800 -0.119 0.000 2.712 80 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.212 80 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.212 80 G C 1.455 176.251 174.900 -0.173 0.000 1.142 80 G CA 0.003 45.003 45.100 -0.167 0.000 0.789 80 G HN 0.300 nan 8.290 nan 0.000 0.535 81 I N 1.049 121.520 120.570 -0.164 0.000 2.876 81 I HA 0.079 4.248 4.170 -0.000 0.000 0.264 81 I C 2.668 178.669 176.117 -0.193 0.000 1.204 81 I CA 0.905 62.096 61.300 -0.181 0.000 1.485 81 I CB -0.266 37.616 38.000 -0.196 0.000 1.103 81 I HN 0.228 nan 8.210 nan 0.000 0.446 82 A N 0.402 123.112 122.820 -0.183 0.000 2.267 82 A HA 0.009 4.329 4.320 -0.000 0.000 0.213 82 A C 2.357 179.909 177.584 -0.053 0.000 1.192 82 A CA 0.209 52.165 52.037 -0.134 0.000 0.851 82 A CB -0.205 18.707 19.000 -0.146 0.000 0.881 82 A HN 0.294 nan 8.150 nan 0.000 0.494 83 R N -1.083 119.371 120.500 -0.077 0.000 2.254 83 R HA 0.276 4.616 4.340 -0.000 0.000 0.193 83 R C 1.871 178.136 176.300 -0.058 0.000 0.929 83 R CA 1.019 57.083 56.100 -0.059 0.000 1.038 83 R CB -0.035 30.216 30.300 -0.081 0.000 1.009 83 R HN 0.323 nan 8.270 nan 0.000 0.512 84 A N 1.041 123.816 122.820 -0.075 0.000 2.016 84 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 84 A C 1.749 179.363 177.584 0.050 0.000 1.162 84 A CA 0.755 52.791 52.037 -0.001 0.000 0.662 84 A CB -0.093 18.898 19.000 -0.015 0.000 0.812 84 A HN 0.353 nan 8.150 nan 0.000 0.450 85 L N -3.031 118.159 121.223 -0.056 0.000 2.592 85 L HA 0.337 4.677 4.340 -0.000 0.000 0.227 85 L C 1.503 178.346 176.870 -0.045 0.000 1.127 85 L CA 0.740 55.512 54.840 -0.113 0.000 0.884 85 L CB -0.440 41.449 42.059 -0.283 0.000 1.065 85 L HN -0.017 nan 8.230 nan 0.000 0.457 86 V N -0.807 119.110 119.914 0.005 0.000 3.354 86 V HA -0.018 4.102 4.120 -0.000 0.000 0.258 86 V C 2.299 178.399 176.094 0.010 0.000 1.159 86 V CA 1.145 63.471 62.300 0.042 0.000 1.125 86 V CB 0.416 32.267 31.823 0.046 0.000 0.774 86 V HN 0.718 nan 8.190 nan 0.000 0.464 87 Q N -0.381 119.413 119.800 -0.010 0.000 1.922 87 Q HA -0.164 4.176 4.340 -0.000 0.000 0.201 87 Q C 1.680 177.572 176.000 -0.181 0.000 0.979 87 Q CA 2.170 57.914 55.803 -0.099 0.000 0.841 87 Q CB -0.267 28.413 28.738 -0.097 0.000 0.903 87 Q HN 0.719 nan 8.270 nan 0.000 0.431 88 Y N 0.552 120.727 120.300 -0.208 0.000 2.619 88 Y HA 0.061 4.611 4.550 -0.000 0.000 0.308 88 Y C -0.247 175.561 175.900 -0.153 0.000 1.192 88 Y CA 0.210 58.142 58.100 -0.281 0.000 1.319 88 Y CB 0.226 38.277 38.460 -0.682 0.000 1.030 88 Y HN 0.063 nan 8.280 nan 0.000 0.517 89 N N 0.158 118.866 118.700 0.013 0.000 2.581 89 N HA 0.134 4.874 4.740 -0.000 0.000 0.279 89 N C -2.350 173.227 175.510 0.110 0.000 1.124 89 N CA -1.192 51.887 53.050 0.050 0.000 0.833 89 N CB 1.858 40.288 38.487 -0.095 0.000 1.338 89 N HN -0.061 nan 8.380 nan 0.000 0.533 90 P HA -0.008 nan 4.420 nan 0.000 0.222 90 P C 0.288 177.653 177.300 0.107 0.000 1.153 90 P CA 0.997 64.142 63.100 0.075 0.000 0.798 90 P CB 0.814 32.541 31.700 0.045 0.000 0.796 91 D N -1.222 119.278 120.400 0.166 0.000 2.289 91 D HA -0.063 4.577 4.640 -0.000 0.000 0.207 91 D C 0.368 176.726 176.300 0.097 0.000 0.966 91 D CA 0.663 54.736 54.000 0.121 0.000 0.868 91 D CB -0.172 40.697 40.800 0.115 0.000 0.943 91 D HN 0.241 nan 8.370 nan 0.000 0.514 92 Y N 0.895 121.215 120.300 0.033 0.000 3.040 92 Y HA 0.092 4.642 4.550 -0.000 0.000 0.392 92 Y C 1.684 177.603 175.900 0.032 0.000 1.105 92 Y CA 0.002 58.124 58.100 0.037 0.000 1.950 92 Y CB -0.086 38.399 38.460 0.042 0.000 2.014 92 Y HN -0.217 nan 8.280 nan 0.000 0.433 93 R N 0.360 120.915 120.500 0.092 0.000 2.307 93 R HA 0.328 4.668 4.340 -0.000 0.000 0.200 93 R C 1.508 177.825 176.300 0.028 0.000 0.893 93 R CA 0.751 56.889 56.100 0.062 0.000 1.042 93 R CB 0.052 30.378 30.300 0.043 0.000 1.059 93 R HN 0.176 nan 8.270 nan 0.000 0.530 94 A N 0.974 123.789 122.820 -0.007 0.000 2.291 94 A HA 0.092 4.412 4.320 -0.000 0.000 0.220 94 A C 0.733 178.303 177.584 -0.023 0.000 1.262 94 A CA 0.470 52.490 52.037 -0.028 0.000 0.867 94 A CB -0.218 18.749 19.000 -0.055 0.000 0.888 94 A HN 0.341 nan 8.150 nan 0.000 0.487 95 K N -2.370 118.043 120.400 0.022 0.000 2.477 95 K HA 0.351 4.671 4.320 -0.000 0.000 0.208 95 K C 0.532 177.218 176.600 0.143 0.000 1.117 95 K CA 0.114 56.444 56.287 0.072 0.000 1.039 95 K CB -0.155 32.419 32.500 0.124 0.000 0.937 95 K HN 0.107 nan 8.250 nan 0.000 0.570 96 L N -0.293 120.995 121.223 0.110 0.000 2.701 96 L HA 0.458 4.798 4.340 -0.000 0.000 0.238 96 L C 1.419 178.324 176.870 0.058 0.000 1.106 96 L CA 0.820 55.741 54.840 0.135 0.000 0.898 96 L CB 0.628 42.758 42.059 0.119 0.000 1.188 96 L HN 0.160 nan 8.230 nan 0.000 0.508 97 K N -0.525 119.883 120.400 0.013 0.000 2.410 97 K HA 0.344 4.664 4.320 -0.000 0.000 0.204 97 K C -0.890 175.682 176.600 -0.046 0.000 1.268 97 K CA 0.461 56.740 56.287 -0.013 0.000 0.896 97 K CB -0.958 31.540 32.500 -0.004 0.000 1.401 97 K HN -0.038 nan 8.250 nan 0.000 0.479 98 P HA -0.118 nan 4.420 nan 0.000 0.215 98 P C 0.195 177.425 177.300 -0.117 0.000 1.157 98 P CA 0.819 63.878 63.100 -0.068 0.000 0.868 98 P CB 0.217 31.883 31.700 -0.056 0.000 0.788 99 L N 0.504 121.630 121.223 -0.162 0.000 2.865 99 L HA 0.312 4.652 4.340 -0.000 0.000 0.233 99 L C 0.302 176.873 176.870 -0.498 0.000 1.320 99 L CA -0.215 54.428 54.840 -0.327 0.000 1.225 99 L CB -1.340 40.514 42.059 -0.343 0.000 1.542 99 L HN 0.019 nan 8.230 nan 0.000 0.432 100 G N 1.204 109.833 108.800 -0.286 0.000 2.908 100 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.321 100 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.321 100 G C 0.385 175.159 174.900 -0.208 0.000 0.284 100 G CA 0.388 45.374 45.100 -0.191 0.000 1.221 100 G HN 0.697 nan 8.290 nan 0.000 0.228 101 F N 1.278 121.225 119.950 -0.006 0.000 2.724 101 F HA 0.344 4.871 4.527 -0.000 0.000 0.310 101 F C 0.843 176.636 175.800 -0.011 0.000 1.107 101 F CA -0.485 57.511 58.000 -0.008 0.000 1.218 101 F CB 0.816 39.813 39.000 -0.005 0.000 1.042 101 F HN 0.299 nan 8.300 nan 0.000 0.540 102 L N 1.441 122.753 121.223 0.150 0.000 2.454 102 L HA 0.527 4.866 4.340 -0.000 0.000 0.258 102 L C -1.326 175.573 176.870 0.047 0.000 1.025 102 L CA 0.287 55.176 54.840 0.082 0.000 0.901 102 L CB 1.215 43.312 42.059 0.064 0.000 1.210 102 L HN -0.055 nan 8.230 nan 0.000 0.457 103 T N 1.892 116.471 114.554 0.041 0.000 3.559 103 T HA 0.093 4.443 4.350 -0.000 0.000 0.391 103 T C 0.407 175.119 174.700 0.020 0.000 1.522 103 T CA -0.685 61.429 62.100 0.024 0.000 1.159 103 T CB 2.098 70.977 68.868 0.019 0.000 1.384 103 T HN 0.584 nan 8.240 nan 0.000 0.475 104 R N 1.466 121.973 120.500 0.012 0.000 2.341 104 R HA -0.078 4.262 4.340 -0.000 0.000 0.213 104 R C -0.309 175.996 176.300 0.009 0.000 1.082 104 R CA 1.189 57.294 56.100 0.008 0.000 1.017 104 R CB -0.158 30.145 30.300 0.005 0.000 0.860 104 R HN 0.775 nan 8.270 nan 0.000 0.473 105 D N -1.500 118.906 120.400 0.011 0.000 4.044 105 D HA -0.178 4.462 4.640 -0.000 0.000 0.242 105 D C 0.129 176.432 176.300 0.005 0.000 1.076 105 D CA 0.745 54.750 54.000 0.009 0.000 1.171 105 D CB -0.556 40.250 40.800 0.010 0.000 0.866 105 D HN 0.368 nan 8.370 nan 0.000 0.413 106 A N 4.064 126.886 122.820 0.004 0.000 2.277 106 A HA -0.090 4.230 4.320 -0.000 0.000 0.208 106 A C 1.302 178.887 177.584 0.001 0.000 1.202 106 A CA 0.551 52.589 52.037 0.002 0.000 0.762 106 A CB -0.073 18.928 19.000 0.002 0.000 0.770 106 A HN 0.500 nan 8.150 nan 0.000 0.487 107 R N 0.579 121.080 120.500 0.001 0.000 3.152 107 R HA 0.213 4.553 4.340 -0.000 0.000 0.209 107 R C -0.214 176.086 176.300 -0.001 0.000 1.649 107 R CA 0.109 56.209 56.100 -0.000 0.000 1.185 107 R CB -0.551 29.749 30.300 -0.000 0.000 1.258 107 R HN 0.375 nan 8.270 nan 0.000 0.656 108 V N -1.500 118.414 119.914 -0.001 0.000 2.732 108 V HA 0.408 4.528 4.120 -0.000 0.000 0.310 108 V C 0.597 176.690 176.094 -0.002 0.000 1.053 108 V CA -1.238 61.061 62.300 -0.002 0.000 0.957 108 V CB 1.903 33.725 31.823 -0.001 0.000 1.018 108 V HN 0.069 nan 8.190 nan 0.000 0.452 109 V N 4.134 124.046 119.914 -0.002 0.000 2.493 109 V HA 0.082 4.202 4.120 -0.000 0.000 0.292 109 V C 0.925 177.017 176.094 -0.004 0.000 1.016 109 V CA 0.368 62.666 62.300 -0.002 0.000 1.097 109 V CB -0.165 31.657 31.823 -0.002 0.000 0.947 109 V HN 1.186 nan 8.190 nan 0.000 0.479 110 E N 6.584 126.782 120.200 -0.003 0.000 2.371 110 E HA 0.265 4.615 4.350 -0.000 0.000 0.257 110 E C 0.371 176.965 176.600 -0.010 0.000 1.134 110 E CA -0.882 55.514 56.400 -0.006 0.000 0.919 110 E CB 0.924 30.622 29.700 -0.003 0.000 1.025 110 E HN 0.584 nan 8.360 nan 0.000 0.438 111 R N 1.341 121.831 120.500 -0.017 0.000 2.590 111 R HA 0.002 4.342 4.340 -0.000 0.000 0.274 111 R C -0.149 176.135 176.300 -0.026 0.000 1.061 111 R CA -0.331 55.752 56.100 -0.028 0.000 1.081 111 R CB 0.690 30.963 30.300 -0.045 0.000 0.984 111 R HN 0.485 nan 8.270 nan 0.000 0.448 112 K N 3.938 124.321 120.400 -0.027 0.000 2.316 112 K HA 0.084 4.404 4.320 -0.000 0.000 0.289 112 K C -0.977 175.598 176.600 -0.041 0.000 1.070 112 K CA -0.226 56.051 56.287 -0.017 0.000 0.928 112 K CB 0.711 33.209 32.500 -0.003 0.000 1.039 112 K HN 0.360 nan 8.250 nan 0.000 0.480 113 K N 3.439 123.830 120.400 -0.016 0.000 2.118 113 K HA 0.164 4.484 4.320 -0.000 0.000 0.264 113 K C -0.473 176.198 176.600 0.118 0.000 1.000 113 K CA -0.375 55.906 56.287 -0.010 0.000 0.929 113 K CB 0.350 32.894 32.500 0.074 0.000 1.021 113 K HN 0.437 nan 8.250 nan 0.000 0.463 114 Y N -0.775 119.505 120.300 -0.033 0.000 2.465 114 Y HA 0.324 4.874 4.550 -0.000 0.000 0.331 114 Y C 1.163 177.023 175.900 -0.067 0.000 1.102 114 Y CA -0.478 57.596 58.100 -0.044 0.000 1.358 114 Y CB 0.208 38.647 38.460 -0.035 0.000 1.213 114 Y HN 0.744 nan 8.280 nan 0.000 0.525 115 G N 2.825 111.651 108.800 0.043 0.000 2.141 115 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.231 115 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.231 115 G C -0.295 174.533 174.900 -0.120 0.000 0.984 115 G CA -0.480 44.563 45.100 -0.095 0.000 0.660 115 G HN 0.514 nan 8.290 nan 0.000 0.525 116 K N 0.686 121.046 120.400 -0.066 0.000 2.592 116 K HA 0.344 4.663 4.320 -0.000 0.000 0.212 116 K C 0.883 177.473 176.600 -0.017 0.000 1.013 116 K CA -0.911 55.347 56.287 -0.048 0.000 1.034 116 K CB 0.543 33.055 32.500 0.020 0.000 1.292 116 K HN 0.263 nan 8.250 nan 0.000 0.521 117 H N 1.439 120.523 119.070 0.024 0.000 2.450 117 H HA -0.183 4.373 4.556 -0.000 0.000 0.291 117 H C -0.049 175.289 175.328 0.017 0.000 1.128 117 H CA 1.470 57.530 56.048 0.019 0.000 1.203 117 H CB 0.390 30.161 29.762 0.014 0.000 1.356 117 H HN 0.345 nan 8.280 nan 0.000 0.503 118 K N -1.738 118.739 120.400 0.128 0.000 3.413 118 K HA 0.407 4.727 4.320 -0.000 0.000 0.180 118 K C 0.319 176.947 176.600 0.047 0.000 1.038 118 K CA 0.482 56.814 56.287 0.075 0.000 0.864 118 K CB 1.316 33.857 32.500 0.067 0.000 0.739 118 K HN 0.169 nan 8.250 nan 0.000 0.477 119 A N 0.326 123.169 122.820 0.038 0.000 3.829 119 A HA -0.294 4.026 4.320 -0.000 0.000 0.264 119 A C 1.322 178.921 177.584 0.026 0.000 0.998 119 A CA 2.172 54.224 52.037 0.025 0.000 1.270 119 A CB -0.986 18.023 19.000 0.015 0.000 1.063 119 A HN 0.531 nan 8.150 nan 0.000 0.879 120 R N -2.940 117.579 120.500 0.032 0.000 2.834 120 R HA 0.108 4.447 4.340 -0.000 0.000 0.129 120 R C 0.631 176.951 176.300 0.034 0.000 0.870 120 R CA 0.077 56.194 56.100 0.028 0.000 1.989 120 R CB 0.237 30.551 30.300 0.024 0.000 1.647 120 R HN 0.298 nan 8.270 nan 0.000 0.512 121 R N 2.487 123.016 120.500 0.048 0.000 2.357 121 R HA 0.241 4.581 4.340 -0.000 0.000 0.330 121 R C -0.757 175.590 176.300 0.078 0.000 1.102 121 R CA 0.328 56.467 56.100 0.065 0.000 0.974 121 R CB 0.217 30.563 30.300 0.077 0.000 1.002 121 R HN 0.222 nan 8.270 nan 0.000 0.463 122 A N 7.246 130.096 122.820 0.050 0.000 2.386 122 A HA 0.392 4.712 4.320 -0.000 0.000 0.246 122 A C -1.755 175.874 177.584 0.075 0.000 1.089 122 A CA -1.036 51.011 52.037 0.015 0.000 0.790 122 A CB -0.155 18.842 19.000 -0.006 0.000 1.042 122 A HN 0.632 nan 8.150 nan 0.000 0.497 123 P HA 0.017 nan 4.420 nan 0.000 0.291 123 P C 0.343 177.722 177.300 0.131 0.000 1.287 123 P CA -0.195 62.984 63.100 0.132 0.000 0.767 123 P CB 0.273 31.965 31.700 -0.013 0.000 1.290 124 Q N -0.932 118.953 119.800 0.140 0.000 1.369 124 Q HA 0.118 4.458 4.340 -0.000 0.000 0.837 124 Q C -0.309 175.810 176.000 0.199 0.000 0.905 124 Q CA 0.577 56.463 55.803 0.138 0.000 0.819 124 Q CB -0.374 28.434 28.738 0.117 0.000 2.343 124 Q HN 0.582 nan 8.270 nan 0.000 0.188 125 Y N -1.326 118.989 120.300 0.024 0.000 2.098 125 Y HA -0.039 4.511 4.550 -0.000 0.000 0.315 125 Y C -0.134 175.772 175.900 0.010 0.000 1.348 125 Y CA -0.354 57.754 58.100 0.013 0.000 1.554 125 Y CB -0.025 38.441 38.460 0.010 0.000 1.270 125 Y HN 0.386 nan 8.280 nan 0.000 0.394 126 S N 3.506 119.466 115.700 0.433 0.000 2.440 126 S HA 0.063 4.533 4.470 -0.000 0.000 0.194 126 S C 0.859 175.562 174.600 0.171 0.000 0.952 126 S CA 0.538 58.864 58.200 0.209 0.000 0.898 126 S CB 0.005 63.283 63.200 0.131 0.000 0.875 126 S HN 0.656 nan 8.310 nan 0.000 0.581 127 K N 0.637 121.181 120.400 0.241 0.000 3.547 127 K HA -0.194 4.126 4.320 -0.000 0.000 0.309 127 K C -0.010 176.629 176.600 0.064 0.000 1.324 127 K CA 0.772 57.156 56.287 0.161 0.000 0.988 127 K CB -0.714 31.815 32.500 0.048 0.000 1.261 127 K HN 0.519 nan 8.250 nan 0.000 0.444 128 R N 0.000 120.533 120.500 0.054 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.117 56.100 0.028 0.000 0.921 128 R CB 0.000 30.310 30.300 0.016 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535