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 2uu9_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 0.000 176.454 176.600 -0.244 0.000 1.382 2 E CA 0.000 56.313 56.400 -0.145 0.000 0.976 2 E CB 0.000 29.639 29.700 -0.102 0.000 0.812 3 Q N -0.766 118.785 119.800 -0.414 0.000 2.630 3 Q HA 0.557 4.897 4.340 -0.000 0.000 0.295 3 Q C -1.627 173.963 176.000 -0.684 0.000 0.944 3 Q CA -1.010 54.539 55.803 -0.422 0.000 0.766 3 Q CB 1.368 30.068 28.738 -0.062 0.000 1.471 3 Q HN 0.047 nan 8.270 nan 0.000 0.416 4 Y N -0.587 119.915 120.300 0.336 0.000 2.553 4 Y HA 0.653 5.203 4.550 -0.000 0.000 0.347 4 Y C -1.274 174.837 175.900 0.352 0.000 1.019 4 Y CA -1.020 57.270 58.100 0.317 0.000 1.032 4 Y CB 1.770 40.413 38.460 0.304 0.000 1.284 4 Y HN 0.718 nan 8.280 nan 0.000 0.466 5 Y N 0.134 120.603 120.300 0.281 0.000 2.621 5 Y HA 0.889 5.439 4.550 -0.000 0.000 0.334 5 Y C -0.232 175.689 175.900 0.035 0.000 1.074 5 Y CA -1.298 56.866 58.100 0.106 0.000 1.149 5 Y CB 2.299 40.832 38.460 0.123 0.000 1.302 5 Y HN 0.714 nan 8.280 nan 0.000 0.501 6 G N 0.519 108.758 108.800 -0.935 0.000 2.667 6 G HA2 0.394 4.354 3.960 -0.000 0.000 0.294 6 G HA3 0.394 4.354 3.960 -0.000 0.000 0.294 6 G C -0.700 173.561 174.900 -1.065 0.000 1.467 6 G CA -0.303 44.373 45.100 -0.707 0.000 0.852 6 G HN 0.557 nan 8.290 nan 0.000 0.521 7 T N 0.034 114.221 114.554 -0.612 0.000 3.039 7 T HA 0.363 4.713 4.350 -0.000 0.000 0.250 7 T C 1.451 176.011 174.700 -0.234 0.000 1.052 7 T CA 1.040 62.887 62.100 -0.422 0.000 1.125 7 T CB -0.313 68.436 68.868 -0.199 0.000 0.908 7 T HN 2.088 nan 8.240 nan 0.000 0.473 8 G N 2.632 111.324 108.800 -0.179 0.000 2.622 8 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.173 8 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.173 8 G C -0.369 174.492 174.900 -0.065 0.000 0.190 8 G CA 0.053 45.090 45.100 -0.106 0.000 1.082 8 G HN 0.586 nan 8.290 nan 0.000 0.505 9 R N 1.305 121.783 120.500 -0.038 0.000 2.771 9 R HA 0.839 5.179 4.340 -0.000 0.000 0.274 9 R C -0.488 175.808 176.300 -0.006 0.000 0.987 9 R CA -1.276 54.814 56.100 -0.017 0.000 0.908 9 R CB 1.493 31.785 30.300 -0.014 0.000 1.213 9 R HN 0.854 nan 8.270 nan 0.000 0.468 10 R N 2.293 122.795 120.500 0.003 0.000 2.678 10 R HA 0.134 4.474 4.340 -0.000 0.000 0.267 10 R C -1.828 174.478 176.300 0.009 0.000 1.173 10 R CA -0.567 55.536 56.100 0.005 0.000 1.061 10 R CB 0.640 30.942 30.300 0.005 0.000 1.262 10 R HN 0.652 nan 8.270 nan 0.000 0.427 11 K N 4.036 124.440 120.400 0.007 0.000 4.405 11 K HA -0.264 4.056 4.320 -0.000 0.000 0.287 11 K C -0.562 176.046 176.600 0.014 0.000 0.905 11 K CA 1.613 57.905 56.287 0.008 0.000 0.867 11 K CB -0.626 31.878 32.500 0.007 0.000 1.652 11 K HN 0.947 nan 8.250 nan 0.000 0.435 12 E N -2.483 117.726 120.200 0.015 0.000 3.170 12 E HA -0.237 4.113 4.350 -0.000 0.000 0.284 12 E C -1.026 175.590 176.600 0.026 0.000 0.967 12 E CA 1.535 57.947 56.400 0.019 0.000 0.919 12 E CB -1.074 28.637 29.700 0.019 0.000 1.469 12 E HN 0.727 nan 8.360 nan 0.000 0.444 13 A N -0.220 122.616 122.820 0.026 0.000 2.335 13 A HA 0.667 4.987 4.320 -0.000 0.000 0.304 13 A C -0.355 177.244 177.584 0.026 0.000 1.118 13 A CA -0.108 51.950 52.037 0.035 0.000 0.757 13 A CB 1.381 20.409 19.000 0.047 0.000 1.188 13 A HN 0.645 nan 8.150 nan 0.000 0.460 14 V N -0.659 119.270 119.914 0.025 0.000 2.715 14 V HA 0.985 5.105 4.120 -0.000 0.000 0.310 14 V C 0.018 176.115 176.094 0.004 0.000 1.054 14 V CA -0.523 61.783 62.300 0.011 0.000 0.928 14 V CB 1.339 33.172 31.823 0.016 0.000 1.007 14 V HN 1.825 nan 8.190 nan 0.000 0.437 15 A N 3.551 126.357 122.820 -0.024 0.000 2.442 15 A HA 0.680 5.000 4.320 -0.000 0.000 0.284 15 A C -0.221 177.300 177.584 -0.104 0.000 1.058 15 A CA -0.832 51.177 52.037 -0.047 0.000 0.738 15 A CB 1.149 20.131 19.000 -0.030 0.000 1.242 15 A HN 0.857 nan 8.150 nan 0.000 0.421 16 R N 1.015 121.462 120.500 -0.087 0.000 2.489 16 R HA 0.391 4.731 4.340 -0.000 0.000 0.287 16 R C -0.840 175.233 176.300 -0.379 0.000 1.053 16 R CA 0.078 56.092 56.100 -0.144 0.000 1.036 16 R CB 0.778 31.062 30.300 -0.026 0.000 0.966 16 R HN 0.405 nan 8.270 nan 0.000 0.432 17 V N 5.470 125.052 119.914 -0.553 0.000 2.409 17 V HA 0.334 4.454 4.120 -0.000 0.000 0.290 17 V C -0.837 175.021 176.094 -0.394 0.000 1.017 17 V CA -0.683 61.365 62.300 -0.420 0.000 0.841 17 V CB 0.990 32.638 31.823 -0.293 0.000 1.003 17 V HN 0.549 nan 8.190 nan 0.000 0.426 18 F N 5.052 125.128 119.950 0.209 0.000 2.382 18 F HA 0.593 5.120 4.527 -0.000 0.000 0.361 18 F C 0.012 175.934 175.800 0.203 0.000 1.109 18 F CA -0.646 57.507 58.000 0.254 0.000 1.031 18 F CB 1.253 40.417 39.000 0.274 0.000 1.234 18 F HN 0.205 nan 8.300 nan 0.000 0.445 19 L N 5.102 126.541 121.223 0.361 0.000 2.275 19 L HA 0.624 4.964 4.340 -0.000 0.000 0.288 19 L C -0.156 177.006 176.870 0.487 0.000 1.046 19 L CA -0.611 54.460 54.840 0.384 0.000 0.805 19 L CB 1.154 43.353 42.059 0.233 0.000 1.193 19 L HN 0.607 nan 8.230 nan 0.000 0.426 20 R N 3.255 124.004 120.500 0.414 0.000 2.621 20 R HA 0.447 4.787 4.340 -0.000 0.000 0.292 20 R C -2.669 173.636 176.300 0.008 0.000 0.969 20 R CA -2.209 53.990 56.100 0.166 0.000 0.887 20 R CB 1.714 32.058 30.300 0.073 0.000 1.180 20 R HN 0.274 nan 8.270 nan 0.000 0.450 21 P HA -0.018 nan 4.420 nan 0.000 0.263 21 P C 0.153 177.333 177.300 -0.201 0.000 1.175 21 P CA 0.807 63.672 63.100 -0.393 0.000 0.761 21 P CB 0.663 32.215 31.700 -0.246 0.000 0.794 22 G N 1.818 110.498 108.800 -0.200 0.000 2.366 22 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.190 22 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.190 22 G C 0.329 175.185 174.900 -0.074 0.000 1.299 22 G CA -0.001 45.037 45.100 -0.103 0.000 1.056 22 G HN 0.533 nan 8.290 nan 0.000 0.468 23 N N -0.297 118.381 118.700 -0.036 0.000 2.058 23 N HA 0.317 5.057 4.740 -0.000 0.000 0.180 23 N C 1.548 177.065 175.510 0.011 0.000 1.097 23 N CA 1.972 55.008 53.050 -0.022 0.000 0.921 23 N CB 0.006 38.487 38.487 -0.009 0.000 1.033 23 N HN 1.294 nan 8.380 nan 0.000 0.437 24 G N -0.492 108.323 108.800 0.026 0.000 4.211 24 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.192 24 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.192 24 G C -0.910 174.001 174.900 0.019 0.000 0.951 24 G CA -0.391 44.728 45.100 0.033 0.000 0.804 24 G HN 0.608 nan 8.290 nan 0.000 0.489 25 K N 1.056 121.474 120.400 0.030 0.000 2.451 25 K HA 0.496 4.816 4.320 -0.000 0.000 0.280 25 K C -0.638 175.989 176.600 0.045 0.000 1.020 25 K CA -0.126 56.184 56.287 0.039 0.000 1.008 25 K CB 1.690 34.216 32.500 0.044 0.000 0.917 25 K HN -0.070 nan 8.250 nan 0.000 0.478 26 V N 2.372 122.310 119.914 0.040 0.000 2.555 26 V HA 0.319 4.439 4.120 -0.000 0.000 0.302 26 V C -0.295 175.860 176.094 0.101 0.000 1.038 26 V CA -0.856 61.468 62.300 0.040 0.000 0.887 26 V CB 1.737 33.504 31.823 -0.094 0.000 0.991 26 V HN 0.956 nan 8.190 nan 0.000 0.434 27 T N 4.054 118.685 114.554 0.128 0.000 2.864 27 T HA 0.564 4.914 4.350 -0.000 0.000 0.310 27 T C -0.928 173.792 174.700 0.034 0.000 1.040 27 T CA -0.316 61.866 62.100 0.137 0.000 0.977 27 T CB 0.755 69.773 68.868 0.250 0.000 0.976 27 T HN 0.389 nan 8.240 nan 0.000 0.459 28 V N 7.104 126.988 119.914 -0.050 0.000 2.350 28 V HA 0.373 4.493 4.120 -0.000 0.000 0.276 28 V C 0.628 176.535 176.094 -0.312 0.000 1.028 28 V CA -0.784 61.375 62.300 -0.235 0.000 0.860 28 V CB 0.886 32.509 31.823 -0.333 0.000 0.990 28 V HN 1.042 nan 8.190 nan 0.000 0.453 29 N N 3.499 122.014 118.700 -0.308 0.000 2.678 29 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 29 N C 0.865 176.339 175.510 -0.059 0.000 1.136 29 N CA 1.394 54.321 53.050 -0.205 0.000 0.757 29 N CB -0.981 37.333 38.487 -0.288 0.000 1.135 29 N HN 1.581 nan 8.380 nan 0.000 0.565 30 G N 0.061 108.864 108.800 0.006 0.000 2.473 30 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.289 30 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.289 30 G C 0.170 175.097 174.900 0.045 0.000 1.084 30 G CA 0.623 45.776 45.100 0.088 0.000 1.215 30 G HN 0.574 nan 8.290 nan 0.000 0.527 31 Q N -0.729 119.092 119.800 0.035 0.000 1.925 31 Q HA 0.223 4.563 4.340 -0.000 0.000 0.211 31 Q C -0.011 176.024 176.000 0.058 0.000 0.698 31 Q CA 0.337 56.166 55.803 0.042 0.000 0.840 31 Q CB 0.994 29.759 28.738 0.045 0.000 1.218 31 Q HN 0.912 nan 8.270 nan 0.000 0.432 32 D N -1.021 119.423 120.400 0.074 0.000 7.225 32 D HA -0.181 4.459 4.640 -0.000 0.000 0.244 32 D C 0.168 176.572 176.300 0.173 0.000 2.037 32 D CA 0.310 54.382 54.000 0.121 0.000 1.877 32 D CB -0.897 39.965 40.800 0.102 0.000 0.736 32 D HN 0.107 nan 8.370 nan 0.000 0.444 33 F N 4.366 124.331 119.950 0.025 0.000 2.162 33 F HA -0.398 4.129 4.527 -0.000 0.000 0.279 33 F C 1.922 177.776 175.800 0.090 0.000 1.109 33 F CA 3.018 61.062 58.000 0.073 0.000 1.357 33 F CB -1.114 37.968 39.000 0.136 0.000 0.904 33 F HN 0.662 nan 8.300 nan 0.000 0.513 34 N N -0.279 118.523 118.700 0.170 0.000 2.626 34 N HA -0.059 4.681 4.740 -0.000 0.000 0.193 34 N C 1.363 176.885 175.510 0.020 0.000 1.213 34 N CA 0.825 53.907 53.050 0.053 0.000 0.914 34 N CB -0.133 38.410 38.487 0.092 0.000 0.994 34 N HN 0.400 nan 8.380 nan 0.000 0.447 35 E N -1.246 118.966 120.200 0.020 0.000 2.389 35 E HA 0.067 4.417 4.350 -0.000 0.000 0.199 35 E C 0.760 177.347 176.600 -0.023 0.000 0.978 35 E CA 0.365 56.771 56.400 0.010 0.000 0.912 35 E CB 0.030 29.752 29.700 0.036 0.000 0.907 35 E HN 0.427 nan 8.360 nan 0.000 0.494 36 Y N -1.218 118.921 120.300 -0.267 0.000 2.524 36 Y HA 0.334 4.884 4.550 -0.000 0.000 0.270 36 Y C 0.085 175.706 175.900 -0.464 0.000 1.094 36 Y CA 0.308 58.137 58.100 -0.452 0.000 1.276 36 Y CB 0.607 38.618 38.460 -0.749 0.000 1.130 36 Y HN -0.093 nan 8.280 nan 0.000 0.536 37 F N 1.078 120.950 119.950 -0.129 0.000 2.627 37 F HA 0.331 4.858 4.527 -0.000 0.000 0.329 37 F C -0.225 175.441 175.800 -0.224 0.000 1.378 37 F CA -0.849 56.993 58.000 -0.264 0.000 1.134 37 F CB 0.529 39.222 39.000 -0.511 0.000 1.229 37 F HN -0.181 nan 8.300 nan 0.000 0.537 38 Q N 0.500 120.302 119.800 0.004 0.000 2.333 38 Q HA 0.639 4.979 4.340 -0.000 0.000 0.267 38 Q C 0.527 176.516 176.000 -0.017 0.000 1.012 38 Q CA 0.079 55.876 55.803 -0.010 0.000 0.824 38 Q CB 1.933 30.666 28.738 -0.009 0.000 1.290 38 Q HN 0.600 nan 8.270 nan 0.000 0.449 39 G N 2.985 111.775 108.800 -0.017 0.000 2.254 39 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.225 39 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.225 39 G C -0.320 174.564 174.900 -0.027 0.000 1.003 39 G CA 0.073 45.161 45.100 -0.020 0.000 0.622 39 G HN 0.488 nan 8.290 nan 0.000 0.507 40 L N 2.526 123.728 121.223 -0.034 0.000 2.282 40 L HA 0.359 4.699 4.340 -0.000 0.000 0.287 40 L C 2.069 178.897 176.870 -0.071 0.000 1.075 40 L CA -0.860 53.946 54.840 -0.056 0.000 0.839 40 L CB 1.212 43.229 42.059 -0.070 0.000 1.219 40 L HN -0.018 nan 8.230 nan 0.000 0.434 41 V N 2.368 122.250 119.914 -0.053 0.000 2.380 41 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 41 V C 2.590 178.648 176.094 -0.060 0.000 1.063 41 V CA 1.486 63.760 62.300 -0.043 0.000 1.055 41 V CB -0.691 31.114 31.823 -0.029 0.000 0.657 41 V HN 0.813 nan 8.190 nan 0.000 0.455 42 R N 0.286 120.734 120.500 -0.087 0.000 2.171 42 R HA -0.295 4.045 4.340 -0.000 0.000 0.232 42 R C 2.387 178.606 176.300 -0.135 0.000 1.116 42 R CA 2.111 58.146 56.100 -0.109 0.000 0.901 42 R CB -1.464 28.746 30.300 -0.149 0.000 0.850 42 R HN 0.516 nan 8.270 nan 0.000 0.431 43 A N 0.389 123.046 122.820 -0.273 0.000 1.818 43 A HA -0.373 3.947 4.320 -0.000 0.000 0.310 43 A C 2.306 179.881 177.584 -0.014 0.000 3.572 43 A CA 3.716 55.529 52.037 -0.374 0.000 0.984 43 A CB -1.642 17.091 19.000 -0.444 0.000 0.719 43 A HN 0.253 nan 8.150 nan 0.000 0.500 44 V N -0.503 119.461 119.914 0.082 0.000 2.352 44 V HA -0.386 3.734 4.120 -0.000 0.000 0.263 44 V C 2.903 179.082 176.094 0.142 0.000 1.103 44 V CA 3.253 65.673 62.300 0.200 0.000 1.099 44 V CB -1.843 30.041 31.823 0.102 0.000 0.685 44 V HN 1.003 nan 8.190 nan 0.000 0.455 45 A N 0.163 123.023 122.820 0.067 0.000 1.859 45 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 45 A C 2.514 180.113 177.584 0.025 0.000 1.198 45 A CA 2.806 54.866 52.037 0.038 0.000 0.629 45 A CB -1.164 17.847 19.000 0.019 0.000 0.830 45 A HN 0.843 nan 8.150 nan 0.000 0.446 46 A N -0.529 122.330 122.820 0.064 0.000 2.067 46 A HA -0.165 4.155 4.320 -0.000 0.000 0.224 46 A C 1.805 179.348 177.584 -0.067 0.000 1.172 46 A CA 1.874 53.941 52.037 0.050 0.000 0.662 46 A CB -0.750 18.373 19.000 0.204 0.000 0.814 46 A HN 0.624 nan 8.150 nan 0.000 0.468 47 L N -1.593 119.573 121.223 -0.096 0.000 2.667 47 L HA 0.169 4.509 4.340 -0.000 0.000 0.232 47 L C 1.803 178.532 176.870 -0.234 0.000 1.138 47 L CA 0.358 55.068 54.840 -0.217 0.000 0.921 47 L CB -0.140 41.753 42.059 -0.276 0.000 1.180 47 L HN 0.252 nan 8.230 nan 0.000 0.487 48 E N 2.066 122.118 120.200 -0.247 0.000 2.118 48 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 48 E C -0.520 175.742 176.600 -0.564 0.000 0.992 48 E CA 1.496 57.709 56.400 -0.312 0.000 0.804 48 E CB -0.835 28.731 29.700 -0.224 0.000 0.741 48 E HN 0.294 nan 8.360 nan 0.000 0.458 49 P HA -0.209 nan 4.420 nan 0.000 0.215 49 P C 1.474 178.487 177.300 -0.478 0.000 1.157 49 P CA 1.435 64.027 63.100 -0.846 0.000 0.874 49 P CB -0.162 31.137 31.700 -0.669 0.000 0.790 50 L N -0.594 120.400 121.223 -0.381 0.000 1.997 50 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 50 L C 3.090 179.823 176.870 -0.228 0.000 1.074 50 L CA 1.912 56.576 54.840 -0.294 0.000 0.763 50 L CB -1.067 40.858 42.059 -0.223 0.000 0.890 50 L HN -0.096 nan 8.230 nan 0.000 0.434 51 R N 0.089 120.474 120.500 -0.192 0.000 2.113 51 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 51 R C 2.433 178.666 176.300 -0.113 0.000 1.142 51 R CA 1.596 57.624 56.100 -0.119 0.000 0.953 51 R CB -0.778 29.468 30.300 -0.091 0.000 0.860 51 R HN 0.439 nan 8.270 nan 0.000 0.438 52 A N 1.003 123.739 122.820 -0.140 0.000 1.948 52 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 52 A C 2.237 179.746 177.584 -0.124 0.000 1.177 52 A CA 2.019 54.007 52.037 -0.082 0.000 0.636 52 A CB -0.537 18.449 19.000 -0.023 0.000 0.815 52 A HN 0.317 nan 8.150 nan 0.000 0.449 53 V N -4.221 115.553 119.914 -0.232 0.000 3.647 53 V HA 0.173 4.293 4.120 -0.000 0.000 0.279 53 V C -0.027 175.952 176.094 -0.190 0.000 1.314 53 V CA 0.511 62.626 62.300 -0.309 0.000 1.125 53 V CB -0.685 30.699 31.823 -0.732 0.000 0.907 53 V HN 0.521 nan 8.190 nan 0.000 0.434 54 D N 0.692 121.018 120.400 -0.123 0.000 2.746 54 D HA -0.186 4.454 4.640 -0.000 0.000 0.236 54 D C 0.736 176.977 176.300 -0.099 0.000 1.129 54 D CA 1.047 55.011 54.000 -0.059 0.000 0.691 54 D CB -1.196 39.590 40.800 -0.024 0.000 1.077 54 D HN 0.847 nan 8.370 nan 0.000 0.432 55 A N -0.272 122.491 122.820 -0.095 0.000 2.603 55 A HA 0.304 4.624 4.320 -0.000 0.000 0.277 55 A C 1.694 179.382 177.584 0.173 0.000 1.158 55 A CA -0.235 51.784 52.037 -0.030 0.000 0.962 55 A CB 0.248 19.202 19.000 -0.077 0.000 1.189 55 A HN 0.285 nan 8.150 nan 0.000 0.552 56 L N -0.354 120.924 121.223 0.092 0.000 2.191 56 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 56 L C 1.655 178.607 176.870 0.136 0.000 1.103 56 L CA 1.568 56.444 54.840 0.060 0.000 0.769 56 L CB 0.093 42.155 42.059 0.005 0.000 0.908 56 L HN 0.433 nan 8.230 nan 0.000 0.438 57 G N -2.595 106.342 108.800 0.229 0.000 4.294 57 G HA2 0.172 4.132 3.960 -0.000 0.000 0.301 57 G HA3 0.172 4.132 3.960 -0.000 0.000 0.301 57 G C -0.227 174.641 174.900 -0.053 0.000 1.321 57 G CA -0.249 44.908 45.100 0.095 0.000 1.190 57 G HN 0.504 nan 8.290 nan 0.000 0.600 58 H N -1.482 117.638 119.070 0.082 0.000 3.876 58 H HA 0.329 4.885 4.556 -0.000 0.000 0.262 58 H C -0.431 174.792 175.328 -0.175 0.000 1.158 58 H CA -0.371 55.661 56.048 -0.026 0.000 1.170 58 H CB 0.594 30.349 29.762 -0.013 0.000 1.528 58 H HN 0.295 nan 8.280 nan 0.000 0.689 59 F N 0.366 120.344 119.950 0.047 0.000 2.654 59 F HA 0.509 5.036 4.527 -0.000 0.000 0.334 59 F C -0.332 175.473 175.800 0.009 0.000 1.078 59 F CA -1.028 56.984 58.000 0.020 0.000 0.986 59 F CB 1.636 40.646 39.000 0.017 0.000 1.362 59 F HN -0.172 nan 8.300 nan 0.000 0.498 60 D N -0.121 120.424 120.400 0.243 0.000 2.523 60 D HA 0.724 5.364 4.640 -0.000 0.000 0.236 60 D C -1.359 175.053 176.300 0.186 0.000 1.094 60 D CA -0.447 53.639 54.000 0.144 0.000 0.942 60 D CB 2.403 43.258 40.800 0.092 0.000 1.447 60 D HN 0.620 nan 8.370 nan 0.000 0.479 61 A N 0.894 123.803 122.820 0.148 0.000 2.455 61 A HA 0.480 4.800 4.320 -0.000 0.000 0.300 61 A C -1.940 175.794 177.584 0.250 0.000 1.040 61 A CA -0.629 51.517 52.037 0.181 0.000 0.697 61 A CB 1.361 20.406 19.000 0.076 0.000 1.265 61 A HN 0.452 nan 8.150 nan 0.000 0.407 62 Y N 2.527 122.949 120.300 0.203 0.000 2.331 62 Y HA 0.761 5.311 4.550 -0.000 0.000 0.338 62 Y C -0.847 175.255 175.900 0.337 0.000 0.992 62 Y CA -1.192 57.046 58.100 0.230 0.000 1.121 62 Y CB 0.959 39.544 38.460 0.208 0.000 1.184 62 Y HN 0.568 nan 8.280 nan 0.000 0.469 63 I N 4.654 125.056 120.570 -0.279 0.000 2.647 63 I HA 0.377 4.547 4.170 -0.000 0.000 0.295 63 I C -0.810 175.074 176.117 -0.388 0.000 1.078 63 I CA -0.769 60.380 61.300 -0.251 0.000 1.048 63 I CB 2.653 40.581 38.000 -0.121 0.000 1.239 63 I HN 0.481 nan 8.210 nan 0.000 0.421 64 T N 4.648 119.061 114.554 -0.235 0.000 2.912 64 T HA 0.445 4.795 4.350 -0.000 0.000 0.326 64 T C -0.359 174.271 174.700 -0.117 0.000 1.080 64 T CA -0.432 61.560 62.100 -0.179 0.000 1.000 64 T CB 1.005 69.841 68.868 -0.053 0.000 1.008 64 T HN 0.163 nan 8.240 nan 0.000 0.473 65 V N 5.414 125.233 119.914 -0.157 0.000 2.472 65 V HA 0.728 4.848 4.120 -0.000 0.000 0.290 65 V C 0.087 176.158 176.094 -0.039 0.000 1.037 65 V CA -0.909 61.340 62.300 -0.086 0.000 0.908 65 V CB 1.086 32.846 31.823 -0.105 0.000 0.985 65 V HN 0.894 nan 8.190 nan 0.000 0.454 66 R N 2.893 123.403 120.500 0.018 0.000 2.725 66 R HA 0.635 4.975 4.340 -0.000 0.000 0.276 66 R C -0.476 175.854 176.300 0.049 0.000 1.189 66 R CA -0.445 55.679 56.100 0.040 0.000 1.083 66 R CB 1.395 31.711 30.300 0.027 0.000 1.262 66 R HN 1.392 nan 8.270 nan 0.000 0.415 67 G N 1.011 109.849 108.800 0.063 0.000 3.326 67 G HA2 0.409 4.370 3.960 -0.000 0.000 0.681 67 G HA3 0.409 4.370 3.960 -0.000 0.000 0.681 67 G C 0.230 175.167 174.900 0.062 0.000 1.255 67 G CA -0.139 44.993 45.100 0.054 0.000 0.976 67 G HN 1.636 nan 8.290 nan 0.000 0.563 68 G N 0.351 109.184 108.800 0.054 0.000 2.578 68 G HA2 0.571 4.531 3.960 -0.000 0.000 0.232 68 G HA3 0.571 4.531 3.960 -0.000 0.000 0.232 68 G C 0.881 175.816 174.900 0.059 0.000 1.176 68 G CA 1.003 46.134 45.100 0.051 0.000 0.968 68 G HN 2.781 nan 8.290 nan 0.000 0.583 69 G N -1.126 107.712 108.800 0.063 0.000 2.659 69 G HA2 0.633 4.593 3.960 -0.000 0.000 0.296 69 G HA3 0.633 4.593 3.960 -0.000 0.000 0.296 69 G C 0.507 175.462 174.900 0.091 0.000 1.369 69 G CA 0.544 45.680 45.100 0.061 0.000 0.937 69 G HN 0.709 nan 8.290 nan 0.000 0.485 70 K N 0.328 120.791 120.400 0.105 0.000 2.144 70 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 70 K C 2.505 179.119 176.600 0.023 0.000 1.047 70 K CA 1.807 58.207 56.287 0.188 0.000 0.927 70 K CB -0.067 32.528 32.500 0.157 0.000 0.716 70 K HN 0.374 nan 8.250 nan 0.000 0.454 71 S N -0.082 115.599 115.700 -0.031 0.000 2.428 71 S HA -0.046 4.424 4.470 -0.000 0.000 0.230 71 S C 1.929 176.496 174.600 -0.055 0.000 1.014 71 S CA 1.129 59.278 58.200 -0.084 0.000 0.957 71 S CB -0.134 63.031 63.200 -0.060 0.000 0.784 71 S HN 0.496 nan 8.310 nan 0.000 0.499 72 G N 0.499 109.296 108.800 -0.006 0.000 2.408 72 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.213 72 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.213 72 G C 1.378 176.294 174.900 0.027 0.000 1.177 72 G CA 0.332 45.437 45.100 0.009 0.000 0.802 72 G HN 0.571 nan 8.290 nan 0.000 0.533 73 Q N 0.096 119.942 119.800 0.078 0.000 2.112 73 Q HA -0.086 4.254 4.340 -0.000 0.000 0.206 73 Q C 2.531 178.590 176.000 0.098 0.000 0.987 73 Q CA 1.175 57.063 55.803 0.142 0.000 0.858 73 Q CB -0.332 28.593 28.738 0.311 0.000 0.905 73 Q HN 0.503 nan 8.270 nan 0.000 0.420 74 I N 1.196 121.736 120.570 -0.050 0.000 2.335 74 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 74 I C 1.720 177.807 176.117 -0.050 0.000 1.129 74 I CA 1.035 62.219 61.300 -0.192 0.000 1.402 74 I CB -0.307 37.441 38.000 -0.420 0.000 1.069 74 I HN 0.202 nan 8.210 nan 0.000 0.424 75 D N 0.871 121.256 120.400 -0.026 0.000 2.120 75 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 75 D C 2.322 178.629 176.300 0.010 0.000 0.972 75 D CA 1.422 55.422 54.000 -0.000 0.000 0.837 75 D CB -0.067 40.733 40.800 -0.000 0.000 0.989 75 D HN 0.298 nan 8.370 nan 0.000 0.469 76 A N 1.584 124.412 122.820 0.014 0.000 1.873 76 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 76 A C 2.388 179.965 177.584 -0.012 0.000 1.193 76 A CA 1.243 53.281 52.037 0.002 0.000 0.629 76 A CB -0.992 18.016 19.000 0.012 0.000 0.826 76 A HN 0.207 nan 8.150 nan 0.000 0.447 77 I N -0.556 120.026 120.570 0.019 0.000 2.194 77 I HA -0.316 3.854 4.170 -0.000 0.000 0.246 77 I C 2.591 178.689 176.117 -0.031 0.000 1.093 77 I CA 1.970 63.279 61.300 0.015 0.000 1.355 77 I CB -0.298 37.779 38.000 0.128 0.000 1.046 77 I HN 0.405 nan 8.210 nan 0.000 0.413 78 K N 0.905 121.294 120.400 -0.018 0.000 2.211 78 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 78 K C 2.119 178.686 176.600 -0.055 0.000 1.047 78 K CA 1.220 57.477 56.287 -0.050 0.000 0.935 78 K CB 0.065 32.571 32.500 0.010 0.000 0.728 78 K HN 0.347 nan 8.250 nan 0.000 0.452 79 L N -0.406 120.797 121.223 -0.034 0.000 2.062 79 L HA -0.043 4.297 4.340 -0.000 0.000 0.202 79 L C 2.360 179.173 176.870 -0.095 0.000 1.079 79 L CA 1.441 56.259 54.840 -0.037 0.000 0.755 79 L CB -0.977 41.063 42.059 -0.032 0.000 0.913 79 L HN 0.345 nan 8.230 nan 0.000 0.445 80 G N 0.755 109.474 108.800 -0.134 0.000 2.631 80 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 80 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 80 G C 1.453 176.242 174.900 -0.185 0.000 1.214 80 G CA 1.389 46.362 45.100 -0.211 0.000 0.785 80 G HN 0.431 nan 8.290 nan 0.000 0.596 81 I N 1.464 121.934 120.570 -0.168 0.000 2.502 81 I HA -0.223 3.947 4.170 -0.000 0.000 0.258 81 I C 3.005 178.999 176.117 -0.205 0.000 1.172 81 I CA 0.933 62.121 61.300 -0.187 0.000 1.430 81 I CB -0.136 37.747 38.000 -0.195 0.000 1.086 81 I HN 0.309 nan 8.210 nan 0.000 0.440 82 A N 0.382 123.102 122.820 -0.166 0.000 1.997 82 A HA 0.015 4.335 4.320 -0.000 0.000 0.212 82 A C 2.362 179.898 177.584 -0.079 0.000 1.178 82 A CA 0.340 52.295 52.037 -0.136 0.000 0.698 82 A CB -0.138 18.822 19.000 -0.067 0.000 0.842 82 A HN 0.228 nan 8.150 nan 0.000 0.458 83 R N -0.289 120.159 120.500 -0.086 0.000 2.055 83 R HA 0.055 4.395 4.340 -0.000 0.000 0.226 83 R C 2.490 178.757 176.300 -0.054 0.000 1.135 83 R CA 1.120 57.179 56.100 -0.069 0.000 0.959 83 R CB -0.409 29.824 30.300 -0.112 0.000 0.854 83 R HN 0.437 nan 8.270 nan 0.000 0.431 84 A N 1.335 124.106 122.820 -0.082 0.000 1.940 84 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 84 A C 2.024 179.620 177.584 0.020 0.000 1.176 84 A CA 1.158 53.200 52.037 0.008 0.000 0.631 84 A CB -0.487 18.517 19.000 0.006 0.000 0.814 84 A HN 0.240 nan 8.150 nan 0.000 0.446 85 L N -0.275 120.907 121.223 -0.069 0.000 2.353 85 L HA -0.050 4.290 4.340 -0.000 0.000 0.220 85 L C 1.906 178.862 176.870 0.144 0.000 1.133 85 L CA 1.459 56.270 54.840 -0.050 0.000 0.798 85 L CB -0.180 41.780 42.059 -0.164 0.000 0.922 85 L HN 0.148 nan 8.230 nan 0.000 0.445 86 V N -1.098 118.858 119.914 0.071 0.000 3.506 86 V HA -0.038 4.082 4.120 -0.000 0.000 0.263 86 V C 2.243 178.332 176.094 -0.008 0.000 1.203 86 V CA 0.457 62.798 62.300 0.068 0.000 1.133 86 V CB -0.122 31.728 31.823 0.046 0.000 0.802 86 V HN 0.422 nan 8.190 nan 0.000 0.459 87 Q N -0.236 119.556 119.800 -0.013 0.000 1.994 87 Q HA -0.160 4.180 4.340 -0.000 0.000 0.198 87 Q C 2.167 177.985 176.000 -0.304 0.000 0.976 87 Q CA 1.730 57.511 55.803 -0.038 0.000 0.828 87 Q CB -0.559 28.277 28.738 0.163 0.000 0.894 87 Q HN 0.725 nan 8.270 nan 0.000 0.432 88 Y N 1.470 121.319 120.300 -0.752 0.000 2.465 88 Y HA -0.180 4.370 4.550 -0.000 0.000 0.289 88 Y C -0.133 175.512 175.900 -0.425 0.000 1.150 88 Y CA 1.404 58.948 58.100 -0.927 0.000 1.293 88 Y CB 0.185 38.322 38.460 -0.538 0.000 0.977 88 Y HN 0.137 nan 8.280 nan 0.000 0.556 89 N N -1.181 117.275 118.700 -0.407 0.000 4.389 89 N HA 0.077 4.817 4.740 -0.000 0.000 0.182 89 N C -2.754 172.603 175.510 -0.255 0.000 1.101 89 N CA -1.017 51.725 53.050 -0.514 0.000 1.036 89 N CB 0.958 38.839 38.487 -1.010 0.000 1.596 89 N HN -0.190 nan 8.380 nan 0.000 0.880 90 P HA 0.097 nan 4.420 nan 0.000 0.237 90 P C -0.231 177.045 177.300 -0.041 0.000 1.178 90 P CA 0.693 63.752 63.100 -0.068 0.000 0.766 90 P CB 0.438 32.099 31.700 -0.064 0.000 0.876 91 D N -1.489 118.849 120.400 -0.104 0.000 2.349 91 D HA -0.034 4.606 4.640 -0.000 0.000 0.224 91 D C 1.404 177.767 176.300 0.104 0.000 1.029 91 D CA 0.497 54.474 54.000 -0.039 0.000 0.879 91 D CB -0.631 40.109 40.800 -0.099 0.000 0.906 91 D HN 0.349 nan 8.370 nan 0.000 0.528 92 Y N -0.073 120.215 120.300 -0.020 0.000 2.523 92 Y HA 0.112 4.662 4.550 -0.000 0.000 0.279 92 Y C 1.988 177.889 175.900 0.001 0.000 1.139 92 Y CA -0.159 57.938 58.100 -0.005 0.000 1.296 92 Y CB 0.411 38.869 38.460 -0.003 0.000 1.045 92 Y HN -0.085 nan 8.280 nan 0.000 0.538 93 R N -0.022 120.565 120.500 0.145 0.000 2.119 93 R HA -0.066 4.274 4.340 -0.000 0.000 0.222 93 R C 2.496 178.836 176.300 0.066 0.000 1.088 93 R CA 0.811 56.959 56.100 0.081 0.000 0.984 93 R CB -0.256 30.073 30.300 0.048 0.000 0.884 93 R HN 0.183 nan 8.270 nan 0.000 0.447 94 A N 1.531 124.393 122.820 0.071 0.000 1.948 94 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 94 A C 1.778 179.393 177.584 0.052 0.000 1.177 94 A CA 1.511 53.579 52.037 0.052 0.000 0.636 94 A CB -0.081 18.951 19.000 0.053 0.000 0.815 94 A HN 0.057 nan 8.150 nan 0.000 0.449 95 K N -1.503 118.941 120.400 0.072 0.000 2.313 95 K HA 0.233 4.553 4.320 -0.000 0.000 0.197 95 K C 1.403 178.035 176.600 0.053 0.000 1.061 95 K CA 0.294 56.612 56.287 0.052 0.000 0.980 95 K CB -0.378 32.150 32.500 0.046 0.000 0.888 95 K HN 0.368 nan 8.250 nan 0.000 0.502 96 L N 1.647 122.911 121.223 0.069 0.000 2.478 96 L HA -0.000 4.340 4.340 -0.000 0.000 0.223 96 L C 2.105 179.020 176.870 0.076 0.000 1.140 96 L CA 1.175 56.090 54.840 0.126 0.000 0.842 96 L CB -0.302 41.827 42.059 0.117 0.000 0.953 96 L HN -0.027 nan 8.230 nan 0.000 0.452 97 K N 0.611 121.029 120.400 0.029 0.000 1.967 97 K HA -0.055 4.265 4.320 -0.000 0.000 0.212 97 K C -0.358 176.209 176.600 -0.056 0.000 1.044 97 K CA 1.373 57.655 56.287 -0.009 0.000 0.942 97 K CB -1.438 31.061 32.500 -0.002 0.000 0.726 97 K HN 0.104 nan 8.250 nan 0.000 0.440 98 P HA -0.134 nan 4.420 nan 0.000 0.221 98 P C 0.649 177.862 177.300 -0.144 0.000 1.141 98 P CA 0.918 63.973 63.100 -0.074 0.000 0.794 98 P CB 0.157 31.831 31.700 -0.044 0.000 0.764 99 L N -2.894 118.203 121.223 -0.211 0.000 2.667 99 L HA 0.308 4.648 4.340 -0.000 0.000 0.232 99 L C 1.662 178.093 176.870 -0.731 0.000 1.138 99 L CA 0.844 55.383 54.840 -0.502 0.000 0.921 99 L CB -1.574 40.159 42.059 -0.544 0.000 1.180 99 L HN 0.109 nan 8.230 nan 0.000 0.487 100 G N 0.643 109.230 108.800 -0.355 0.000 2.360 100 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.302 100 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.302 100 G C 0.995 175.772 174.900 -0.204 0.000 0.985 100 G CA 0.852 45.808 45.100 -0.240 0.000 0.767 100 G HN 0.421 nan 8.290 nan 0.000 0.513 101 F N -0.255 119.669 119.950 -0.043 0.000 2.373 101 F HA -0.042 4.485 4.527 -0.000 0.000 0.300 101 F C 2.503 178.273 175.800 -0.050 0.000 1.080 101 F CA 1.112 59.082 58.000 -0.050 0.000 1.417 101 F CB -0.226 38.736 39.000 -0.063 0.000 1.070 101 F HN 0.356 nan 8.300 nan 0.000 0.546 102 L N -2.318 118.963 121.223 0.097 0.000 2.313 102 L HA 0.097 4.437 4.340 -0.000 0.000 0.214 102 L C 0.674 177.551 176.870 0.011 0.000 1.119 102 L CA 0.647 55.513 54.840 0.044 0.000 0.809 102 L CB -1.927 40.150 42.059 0.029 0.000 0.933 102 L HN -0.245 nan 8.230 nan 0.000 0.449 103 T N 2.248 116.798 114.554 -0.006 0.000 2.780 103 T HA 0.251 4.601 4.350 -0.000 0.000 0.294 103 T C 0.295 174.989 174.700 -0.010 0.000 0.949 103 T CA -0.461 61.629 62.100 -0.016 0.000 1.074 103 T CB 1.035 69.882 68.868 -0.034 0.000 0.910 103 T HN 0.100 nan 8.240 nan 0.000 0.501 104 R N 2.472 122.966 120.500 -0.010 0.000 2.442 104 R HA 0.043 4.383 4.340 -0.000 0.000 0.291 104 R C -0.283 176.011 176.300 -0.010 0.000 1.069 104 R CA -0.388 55.706 56.100 -0.009 0.000 1.022 104 R CB 0.229 30.523 30.300 -0.010 0.000 0.976 104 R HN 0.653 nan 8.270 nan 0.000 0.443 105 D N 2.935 123.330 120.400 -0.007 0.000 2.455 105 D HA 0.110 4.750 4.640 -0.000 0.000 0.234 105 D C 0.982 177.277 176.300 -0.008 0.000 1.224 105 D CA 0.180 54.174 54.000 -0.009 0.000 0.999 105 D CB 0.490 41.286 40.800 -0.007 0.000 1.072 105 D HN 0.552 nan 8.370 nan 0.000 0.514 106 A N 4.537 127.351 122.820 -0.010 0.000 2.194 106 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 106 A C 1.190 178.769 177.584 -0.008 0.000 1.162 106 A CA 0.698 52.730 52.037 -0.008 0.000 0.674 106 A CB -0.286 18.708 19.000 -0.010 0.000 0.789 106 A HN 0.546 nan 8.150 nan 0.000 0.470 107 R N -0.339 120.156 120.500 -0.009 0.000 2.489 107 R HA 0.364 4.704 4.340 -0.000 0.000 0.287 107 R C -0.948 175.349 176.300 -0.005 0.000 1.053 107 R CA 0.166 56.261 56.100 -0.008 0.000 1.036 107 R CB 0.456 30.751 30.300 -0.010 0.000 0.966 107 R HN 0.154 nan 8.270 nan 0.000 0.432 108 V N 1.535 121.446 119.914 -0.005 0.000 3.120 108 V HA 0.110 4.230 4.120 -0.000 0.000 0.303 108 V C -0.039 176.054 176.094 -0.002 0.000 1.238 108 V CA -1.241 61.058 62.300 -0.002 0.000 1.008 108 V CB 1.958 33.781 31.823 -0.000 0.000 1.064 108 V HN 0.440 nan 8.190 nan 0.000 0.434 109 V N 2.261 122.175 119.914 0.000 0.000 2.555 109 V HA -0.034 4.086 4.120 -0.000 0.000 0.299 109 V C 0.788 176.881 176.094 -0.001 0.000 1.012 109 V CA 0.716 63.017 62.300 0.000 0.000 1.180 109 V CB 0.146 31.971 31.823 0.003 0.000 0.887 109 V HN 0.975 nan 8.190 nan 0.000 0.476 110 E N 5.980 126.178 120.200 -0.004 0.000 2.373 110 E HA 0.128 4.478 4.350 -0.000 0.000 0.267 110 E C 0.640 177.235 176.600 -0.007 0.000 1.032 110 E CA -0.863 55.532 56.400 -0.008 0.000 0.889 110 E CB 0.527 30.220 29.700 -0.012 0.000 0.984 110 E HN 0.564 nan 8.360 nan 0.000 0.425 111 R N 3.345 123.839 120.500 -0.011 0.000 2.697 111 R HA -0.056 4.284 4.340 -0.000 0.000 0.265 111 R C -0.413 175.879 176.300 -0.015 0.000 1.009 111 R CA 0.289 56.383 56.100 -0.010 0.000 1.099 111 R CB 0.522 30.812 30.300 -0.015 0.000 0.965 111 R HN 0.405 nan 8.270 nan 0.000 0.428 112 K N 4.395 124.793 120.400 -0.004 0.000 2.250 112 K HA 0.095 4.415 4.320 -0.000 0.000 0.285 112 K C -0.780 175.810 176.600 -0.016 0.000 1.097 112 K CA -0.321 55.966 56.287 -0.000 0.000 0.913 112 K CB 0.305 32.819 32.500 0.022 0.000 1.179 112 K HN 0.325 nan 8.250 nan 0.000 0.462 113 K N 2.820 123.182 120.400 -0.063 0.000 2.138 113 K HA 0.103 4.423 4.320 -0.000 0.000 0.251 113 K C -0.053 176.482 176.600 -0.108 0.000 1.015 113 K CA -0.225 55.969 56.287 -0.155 0.000 0.917 113 K CB 0.076 32.424 32.500 -0.253 0.000 1.021 113 K HN 0.383 nan 8.250 nan 0.000 0.485 114 Y N -1.362 118.928 120.300 -0.017 0.000 2.300 114 Y HA 0.443 4.993 4.550 -0.000 0.000 0.328 114 Y C 1.347 177.221 175.900 -0.045 0.000 1.270 114 Y CA -0.961 57.124 58.100 -0.024 0.000 1.352 114 Y CB 0.191 38.640 38.460 -0.019 0.000 1.286 114 Y HN 0.707 nan 8.280 nan 0.000 0.536 115 G N 0.379 109.313 108.800 0.224 0.000 2.184 115 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.264 115 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.264 115 G C 0.203 175.062 174.900 -0.068 0.000 0.975 115 G CA 0.578 45.734 45.100 0.093 0.000 0.642 115 G HN 0.597 nan 8.290 nan 0.000 0.536 116 K N -1.520 118.823 120.400 -0.095 0.000 2.082 116 K HA 0.721 5.041 4.320 -0.000 0.000 0.242 116 K C 0.703 177.188 176.600 -0.191 0.000 1.070 116 K CA -0.726 55.454 56.287 -0.179 0.000 0.892 116 K CB 0.384 32.826 32.500 -0.098 0.000 1.417 116 K HN 0.122 nan 8.250 nan 0.000 0.541 117 H N 0.813 119.888 119.070 0.009 0.000 4.577 117 H HA 0.280 4.836 4.556 -0.000 0.000 0.128 117 H C 0.088 175.419 175.328 0.005 0.000 1.298 117 H CA 0.043 56.098 56.048 0.013 0.000 1.079 117 H CB -0.030 29.740 29.762 0.013 0.000 1.566 117 H HN 0.188 nan 8.280 nan 0.000 0.316 118 K N 1.803 122.309 120.400 0.177 0.000 3.319 118 K HA 0.213 4.533 4.320 -0.000 0.000 0.296 118 K C 0.593 177.218 176.600 0.041 0.000 0.916 118 K CA 0.535 56.870 56.287 0.079 0.000 1.103 118 K CB 0.041 32.575 32.500 0.057 0.000 1.142 118 K HN 0.505 nan 8.250 nan 0.000 0.416 119 A N 0.102 122.937 122.820 0.026 0.000 2.097 119 A HA -0.329 3.991 4.320 -0.000 0.000 0.229 119 A C 1.630 179.198 177.584 -0.027 0.000 0.571 119 A CA 1.597 53.627 52.037 -0.012 0.000 1.156 119 A CB -0.946 18.048 19.000 -0.010 0.000 1.413 119 A HN 0.531 nan 8.150 nan 0.000 0.705 120 R N -2.203 118.294 120.500 -0.006 0.000 2.320 120 R HA 0.198 4.538 4.340 -0.000 0.000 0.193 120 R C 0.670 176.974 176.300 0.006 0.000 0.885 120 R CA -0.244 55.849 56.100 -0.012 0.000 1.085 120 R CB 0.071 30.366 30.300 -0.008 0.000 1.253 120 R HN 0.300 nan 8.270 nan 0.000 0.636 121 R N 2.904 123.428 120.500 0.040 0.000 2.936 121 R HA 0.024 4.364 4.340 -0.000 0.000 0.361 121 R C -0.810 175.536 176.300 0.076 0.000 0.873 121 R CA 0.121 56.269 56.100 0.081 0.000 1.041 121 R CB -0.576 29.798 30.300 0.124 0.000 0.924 121 R HN 0.211 nan 8.270 nan 0.000 0.401 122 A N 7.635 130.474 122.820 0.032 0.000 2.401 122 A HA 0.382 4.702 4.320 -0.000 0.000 0.259 122 A C -1.775 175.808 177.584 -0.001 0.000 1.103 122 A CA -1.253 50.765 52.037 -0.032 0.000 0.789 122 A CB 0.091 19.071 19.000 -0.032 0.000 1.035 122 A HN 0.496 nan 8.150 nan 0.000 0.491 123 P HA 0.062 nan 4.420 nan 0.000 0.267 123 P C -0.731 176.634 177.300 0.109 0.000 1.200 123 P CA 0.055 63.134 63.100 -0.036 0.000 0.772 123 P CB 0.435 32.024 31.700 -0.186 0.000 0.855 124 Q N 2.608 122.515 119.800 0.180 0.000 2.235 124 Q HA 0.394 4.734 4.340 -0.000 0.000 0.250 124 Q C -0.788 175.374 176.000 0.271 0.000 0.909 124 Q CA -0.732 55.206 55.803 0.226 0.000 0.910 124 Q CB 0.688 29.508 28.738 0.137 0.000 1.223 124 Q HN 0.580 nan 8.270 nan 0.000 0.432 125 Y N -0.616 119.694 120.300 0.017 0.000 2.602 125 Y HA 0.637 5.187 4.550 -0.000 0.000 0.330 125 Y C 0.264 176.171 175.900 0.012 0.000 1.114 125 Y CA -0.834 57.273 58.100 0.012 0.000 1.182 125 Y CB 1.617 40.081 38.460 0.006 0.000 1.305 125 Y HN 0.715 nan 8.280 nan 0.000 0.502 126 S N -0.808 114.861 115.700 -0.052 0.000 2.629 126 S HA 0.146 4.616 4.470 -0.000 0.000 0.236 126 S C 0.829 175.356 174.600 -0.122 0.000 1.010 126 S CA -0.034 58.082 58.200 -0.139 0.000 0.981 126 S CB 0.041 63.215 63.200 -0.043 0.000 0.919 126 S HN 0.946 nan 8.310 nan 0.000 0.514 127 K N 1.557 121.927 120.400 -0.049 0.000 9.946 127 K HA -0.378 3.942 4.320 -0.000 0.000 0.466 127 K C 0.671 177.286 176.600 0.025 0.000 0.475 127 K CA 1.825 58.133 56.287 0.035 0.000 1.661 127 K CB -1.250 31.228 32.500 -0.038 0.000 0.801 127 K HN 0.484 nan 8.250 nan 0.000 1.159 128 R N 0.000 120.495 120.500 -0.009 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.099 56.100 -0.002 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