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 2qao_1_O DATA FIRST_RESID 2 DATA SEQUENCE DKKSARIRRA TRARRKLQEL GATRLVVHRT PRHIYAQVIA PNGSEVLVAA DATA SEQUENCE STVEKAIAEQ LKYTGNKDAA AAVGKAVAER ALEKGIKDVS FDRSGFQYHG DATA SEQUENCE RVQALADAAR EAGLQF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.016 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 3 K N 2.375 122.768 120.400 -0.012 0.000 2.026 3 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 3 K C 1.667 178.247 176.600 -0.033 0.000 1.048 3 K CA 1.133 57.410 56.287 -0.017 0.000 0.929 3 K CB -0.360 32.139 32.500 -0.003 0.000 0.713 3 K HN 0.461 nan 8.250 nan 0.000 0.439 4 K N 1.369 121.756 120.400 -0.022 0.000 1.985 4 K HA -0.063 4.257 4.320 -0.000 0.000 0.210 4 K C 2.239 178.810 176.600 -0.048 0.000 1.047 4 K CA 1.582 57.850 56.287 -0.031 0.000 0.932 4 K CB -0.036 32.462 32.500 -0.004 0.000 0.716 4 K HN -0.002 nan 8.250 nan 0.000 0.439 5 S N 0.724 116.404 115.700 -0.034 0.000 2.440 5 S HA -0.201 4.269 4.470 -0.000 0.000 0.240 5 S C 1.796 176.367 174.600 -0.048 0.000 1.014 5 S CA 1.143 59.322 58.200 -0.036 0.000 0.980 5 S CB -0.300 62.885 63.200 -0.025 0.000 0.775 5 S HN 0.514 nan 8.310 nan 0.000 0.499 6 A N 2.072 124.859 122.820 -0.055 0.000 1.826 6 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 6 A C 2.043 179.571 177.584 -0.094 0.000 1.212 6 A CA 1.437 53.436 52.037 -0.063 0.000 0.605 6 A CB -0.743 18.223 19.000 -0.057 0.000 0.861 6 A HN 0.422 nan 8.150 nan 0.000 0.447 7 R N 0.013 120.430 120.500 -0.139 0.000 2.134 7 R HA -0.214 4.126 4.340 -0.000 0.000 0.248 7 R C 1.968 178.159 176.300 -0.180 0.000 1.143 7 R CA 2.205 58.172 56.100 -0.222 0.000 0.957 7 R CB -0.717 29.354 30.300 -0.381 0.000 0.867 7 R HN 0.592 nan 8.270 nan 0.000 0.441 8 I N 0.901 121.391 120.570 -0.135 0.000 2.065 8 I HA -0.423 3.747 4.170 -0.000 0.000 0.236 8 I C 2.677 178.748 176.117 -0.077 0.000 1.028 8 I CA 2.288 63.532 61.300 -0.093 0.000 1.299 8 I CB -0.707 37.256 38.000 -0.061 0.000 1.015 8 I HN 0.342 nan 8.210 nan 0.000 0.396 9 R N 1.649 122.111 120.500 -0.064 0.000 2.139 9 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 9 R C 2.231 178.499 176.300 -0.054 0.000 1.145 9 R CA 1.529 57.599 56.100 -0.050 0.000 0.976 9 R CB -0.626 29.649 30.300 -0.041 0.000 0.866 9 R HN 0.349 nan 8.270 nan 0.000 0.449 10 R N 0.551 121.009 120.500 -0.070 0.000 2.073 10 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 10 R C 2.401 178.663 176.300 -0.062 0.000 1.134 10 R CA 1.658 57.718 56.100 -0.067 0.000 0.952 10 R CB -0.408 29.838 30.300 -0.090 0.000 0.850 10 R HN 0.412 nan 8.270 nan 0.000 0.433 11 A N 0.271 123.044 122.820 -0.079 0.000 2.132 11 A HA 0.002 4.322 4.320 -0.000 0.000 0.213 11 A C 1.906 179.461 177.584 -0.049 0.000 1.154 11 A CA 0.788 52.785 52.037 -0.066 0.000 0.753 11 A CB -0.311 18.639 19.000 -0.084 0.000 0.826 11 A HN 0.209 nan 8.150 nan 0.000 0.469 12 T N 0.168 114.694 114.554 -0.046 0.000 2.822 12 T HA -0.196 4.154 4.350 -0.000 0.000 0.270 12 T C 2.007 176.690 174.700 -0.027 0.000 1.064 12 T CA 1.785 63.865 62.100 -0.034 0.000 1.131 12 T CB -0.241 68.608 68.868 -0.032 0.000 0.858 12 T HN 0.561 nan 8.240 nan 0.000 0.483 13 R N 2.103 122.587 120.500 -0.027 0.000 2.089 13 R HA 0.153 4.493 4.340 -0.000 0.000 0.222 13 R C 2.564 178.853 176.300 -0.018 0.000 1.151 13 R CA 2.014 58.102 56.100 -0.020 0.000 0.908 13 R CB -1.396 28.893 30.300 -0.019 0.000 0.813 13 R HN 0.215 nan 8.270 nan 0.000 0.440 14 A N 1.102 123.910 122.820 -0.019 0.000 1.958 14 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 14 A C 2.094 179.668 177.584 -0.018 0.000 1.178 14 A CA 1.873 53.901 52.037 -0.016 0.000 0.642 14 A CB -0.652 18.337 19.000 -0.018 0.000 0.816 14 A HN 0.454 nan 8.150 nan 0.000 0.453 15 R N -1.726 118.759 120.500 -0.025 0.000 2.369 15 R HA 0.005 4.345 4.340 -0.000 0.000 0.200 15 R C 1.736 178.026 176.300 -0.016 0.000 1.046 15 R CA 0.847 56.933 56.100 -0.023 0.000 1.057 15 R CB -0.073 30.210 30.300 -0.028 0.000 0.888 15 R HN 0.373 nan 8.270 nan 0.000 0.474 16 R N -0.148 120.344 120.500 -0.013 0.000 2.243 16 R HA 0.112 4.452 4.340 -0.000 0.000 0.193 16 R C 1.658 177.954 176.300 -0.006 0.000 0.933 16 R CA 0.464 56.558 56.100 -0.010 0.000 1.105 16 R CB 0.148 30.442 30.300 -0.011 0.000 1.169 16 R HN -0.226 nan 8.270 nan 0.000 0.599 17 K N 0.465 120.862 120.400 -0.005 0.000 2.504 17 K HA 0.037 4.357 4.320 -0.000 0.000 0.195 17 K C 1.094 177.695 176.600 0.002 0.000 1.036 17 K CA 0.506 56.793 56.287 -0.001 0.000 0.984 17 K CB 0.171 32.671 32.500 -0.000 0.000 0.788 17 K HN 0.099 nan 8.250 nan 0.000 0.488 18 L N 0.794 122.017 121.223 -0.001 0.000 2.130 18 L HA -0.013 4.327 4.340 -0.000 0.000 0.200 18 L C 2.601 179.472 176.870 0.002 0.000 1.075 18 L CA 1.453 56.295 54.840 0.002 0.000 0.768 18 L CB -0.719 41.338 42.059 -0.004 0.000 0.933 18 L HN 0.182 nan 8.230 nan 0.000 0.451 19 Q N -0.407 119.392 119.800 -0.002 0.000 2.061 19 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 19 Q C 2.066 178.066 176.000 0.001 0.000 0.984 19 Q CA 2.101 57.903 55.803 -0.001 0.000 0.846 19 Q CB -0.300 28.436 28.738 -0.004 0.000 0.902 19 Q HN 0.503 nan 8.270 nan 0.000 0.421 20 E N 0.770 120.971 120.200 0.000 0.000 2.085 20 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 20 E C 1.893 178.495 176.600 0.004 0.000 0.994 20 E CA 1.205 57.606 56.400 0.002 0.000 0.801 20 E CB -0.331 29.369 29.700 0.001 0.000 0.743 20 E HN 0.556 nan 8.360 nan 0.000 0.453 21 L N 0.295 121.522 121.223 0.006 0.000 2.633 21 L HA -0.007 4.333 4.340 -0.000 0.000 0.235 21 L C 1.488 178.364 176.870 0.010 0.000 1.163 21 L CA 0.568 55.413 54.840 0.009 0.000 0.859 21 L CB -0.521 41.546 42.059 0.013 0.000 0.973 21 L HN 0.390 nan 8.230 nan 0.000 0.451 22 G N 0.401 109.206 108.800 0.007 0.000 2.296 22 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.282 22 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.282 22 G C 0.366 175.272 174.900 0.010 0.000 1.014 22 G CA 0.408 45.513 45.100 0.007 0.000 0.812 22 G HN 0.549 nan 8.290 nan 0.000 0.508 23 A N -0.469 122.358 122.820 0.012 0.000 2.264 23 A HA 0.875 5.195 4.320 -0.000 0.000 0.304 23 A C 0.796 178.387 177.584 0.012 0.000 1.100 23 A CA 0.527 52.573 52.037 0.015 0.000 0.839 23 A CB 0.680 19.694 19.000 0.022 0.000 1.121 23 A HN 1.497 nan 8.150 nan 0.000 0.496 24 T N -0.125 114.436 114.554 0.012 0.000 2.727 24 T HA 0.516 4.866 4.350 -0.000 0.000 0.298 24 T C 0.065 174.766 174.700 0.002 0.000 0.942 24 T CA -0.691 61.413 62.100 0.007 0.000 0.997 24 T CB 0.032 68.904 68.868 0.007 0.000 0.917 24 T HN 0.807 nan 8.240 nan 0.000 0.487 25 R N 2.399 122.897 120.500 -0.002 0.000 2.536 25 R HA 0.706 5.046 4.340 -0.000 0.000 0.279 25 R C -0.839 175.454 176.300 -0.012 0.000 1.001 25 R CA -1.237 54.858 56.100 -0.009 0.000 1.027 25 R CB 0.746 31.038 30.300 -0.014 0.000 1.096 25 R HN 0.519 nan 8.270 nan 0.000 0.502 26 L N 2.994 124.210 121.223 -0.011 0.000 2.313 26 L HA 0.302 4.642 4.340 -0.000 0.000 0.273 26 L C -0.988 175.897 176.870 0.025 0.000 1.028 26 L CA -0.697 54.153 54.840 0.016 0.000 0.871 26 L CB 1.412 43.476 42.059 0.008 0.000 1.242 26 L HN 0.545 nan 8.230 nan 0.000 0.434 27 V N 4.133 124.053 119.914 0.011 0.000 2.999 27 V HA 0.167 4.287 4.120 -0.000 0.000 0.307 27 V C 0.295 176.425 176.094 0.059 0.000 1.084 27 V CA 0.038 62.339 62.300 0.002 0.000 1.155 27 V CB 1.387 33.229 31.823 0.032 0.000 0.975 27 V HN 0.577 nan 8.190 nan 0.000 0.490 28 V N 4.266 124.205 119.914 0.043 0.000 2.538 28 V HA 0.313 4.433 4.120 -0.000 0.000 0.265 28 V C -0.143 176.018 176.094 0.112 0.000 0.977 28 V CA -0.539 61.830 62.300 0.115 0.000 0.852 28 V CB 0.620 32.538 31.823 0.160 0.000 1.058 28 V HN 1.031 nan 8.190 nan 0.000 0.462 29 H N 6.147 125.255 119.070 0.062 0.000 2.629 29 H HA 0.522 5.078 4.556 0.000 0.000 0.357 29 H C -0.668 174.553 175.328 -0.179 0.000 1.121 29 H CA -0.073 55.984 56.048 0.015 0.000 1.406 29 H CB 1.324 31.035 29.762 -0.084 0.000 1.456 29 H HN 0.645 nan 8.280 nan 0.000 0.579 30 R N 2.077 121.891 120.500 -1.143 0.000 2.837 30 R HA 0.364 4.704 4.340 -0.000 0.000 0.271 30 R C -1.327 174.588 176.300 -0.641 0.000 0.993 30 R CA -0.515 55.043 56.100 -0.904 0.000 0.931 30 R CB 2.055 31.537 30.300 -1.364 0.000 1.206 30 R HN 0.859 nan 8.270 nan 0.000 0.474 31 T N 1.148 115.579 114.554 -0.206 0.000 2.886 31 T HA 0.330 4.680 4.350 -0.000 0.000 0.330 31 T C -2.341 172.380 174.700 0.034 0.000 1.488 31 T CA -1.119 60.975 62.100 -0.010 0.000 1.054 31 T CB 1.595 70.550 68.868 0.145 0.000 1.348 31 T HN 0.307 nan 8.240 nan 0.000 0.489 32 P HA -0.078 nan 4.420 nan 0.000 0.216 32 P C 0.981 178.305 177.300 0.040 0.000 1.167 32 P CA 1.369 64.507 63.100 0.063 0.000 0.914 32 P CB 0.138 31.884 31.700 0.076 0.000 0.793 33 R N -2.664 117.840 120.500 0.006 0.000 2.359 33 R HA 0.185 4.525 4.340 -0.000 0.000 0.231 33 R C 0.346 176.386 176.300 -0.433 0.000 0.913 33 R CA 0.290 56.268 56.100 -0.203 0.000 1.075 33 R CB -0.119 30.091 30.300 -0.151 0.000 1.087 33 R HN 0.380 nan 8.270 nan 0.000 0.515 34 H N -1.683 117.388 119.070 0.001 0.000 2.990 34 H HA 0.353 4.909 4.556 -0.000 0.000 0.336 34 H C -1.245 174.160 175.328 0.129 0.000 1.306 34 H CA -0.753 55.333 56.048 0.063 0.000 1.118 34 H CB 1.717 31.630 29.762 0.253 0.000 1.856 34 H HN -0.196 nan 8.280 nan 0.000 0.538 35 I N 1.986 122.740 120.570 0.306 0.000 2.619 35 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 35 I C -1.088 175.191 176.117 0.270 0.000 1.100 35 I CA -0.316 61.126 61.300 0.236 0.000 1.043 35 I CB 1.613 39.649 38.000 0.060 0.000 1.239 35 I HN 0.553 nan 8.210 nan 0.000 0.420 36 Y N 4.003 124.338 120.300 0.058 0.000 2.633 36 Y HA 0.835 5.385 4.550 0.000 0.000 0.339 36 Y C 0.145 176.083 175.900 0.063 0.000 1.045 36 Y CA -1.147 56.992 58.100 0.065 0.000 1.098 36 Y CB 2.309 40.829 38.460 0.100 0.000 1.296 36 Y HN 0.595 nan 8.280 nan 0.000 0.494 37 A N 1.947 124.894 122.820 0.211 0.000 2.549 37 A HA 0.495 4.815 4.320 -0.000 0.000 0.306 37 A C -1.849 175.796 177.584 0.101 0.000 1.053 37 A CA -0.827 51.300 52.037 0.150 0.000 0.892 37 A CB 0.978 20.052 19.000 0.123 0.000 1.329 37 A HN 0.657 nan 8.150 nan 0.000 0.388 38 Q N 1.123 120.977 119.800 0.090 0.000 2.309 38 Q HA 0.684 5.024 4.340 -0.000 0.000 0.273 38 Q C -1.625 174.399 176.000 0.040 0.000 1.040 38 Q CA -1.027 54.810 55.803 0.056 0.000 0.834 38 Q CB 2.161 30.933 28.738 0.057 0.000 1.345 38 Q HN 0.533 nan 8.270 nan 0.000 0.414 39 V N 4.206 124.134 119.914 0.023 0.000 2.368 39 V HA 0.357 4.477 4.120 -0.000 0.000 0.266 39 V C -0.047 176.052 176.094 0.009 0.000 1.045 39 V CA -0.230 62.077 62.300 0.011 0.000 0.899 39 V CB 0.408 32.233 31.823 0.003 0.000 1.006 39 V HN 0.646 nan 8.190 nan 0.000 0.470 40 I N 3.801 124.375 120.570 0.007 0.000 2.498 40 I HA 0.645 4.815 4.170 -0.000 0.000 0.301 40 I C 0.845 176.963 176.117 0.003 0.000 0.984 40 I CA -0.536 60.767 61.300 0.005 0.000 1.204 40 I CB 1.595 39.598 38.000 0.004 0.000 1.362 40 I HN 0.615 nan 8.210 nan 0.000 0.471 41 A N 6.197 129.018 122.820 0.003 0.000 2.386 41 A HA 0.294 4.614 4.320 -0.000 0.000 0.246 41 A C -1.677 175.908 177.584 0.002 0.000 1.089 41 A CA -0.865 51.173 52.037 0.003 0.000 0.790 41 A CB -0.442 18.560 19.000 0.002 0.000 1.042 41 A HN 0.599 nan 8.150 nan 0.000 0.497 42 P HA -0.198 nan 4.420 nan 0.000 0.216 42 P C 0.678 177.979 177.300 0.001 0.000 1.150 42 P CA 1.941 65.043 63.100 0.003 0.000 0.843 42 P CB -0.211 31.491 31.700 0.004 0.000 0.787 43 N N -1.330 117.371 118.700 0.001 0.000 2.573 43 N HA -0.002 4.738 4.740 -0.000 0.000 0.187 43 N C 1.367 176.876 175.510 -0.002 0.000 1.107 43 N CA 1.084 54.134 53.050 -0.001 0.000 0.918 43 N CB -1.432 37.055 38.487 -0.000 0.000 0.966 43 N HN 0.141 nan 8.380 nan 0.000 0.448 44 G N -1.280 107.519 108.800 -0.002 0.000 2.200 44 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.268 44 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.268 44 G C 1.091 175.989 174.900 -0.003 0.000 0.986 44 G CA 0.964 46.062 45.100 -0.003 0.000 0.677 44 G HN 0.452 nan 8.290 nan 0.000 0.532 45 S N 0.000 115.699 115.700 -0.002 0.000 2.444 45 S HA 0.161 4.631 4.470 -0.000 0.000 0.223 45 S C 0.999 175.597 174.600 -0.002 0.000 1.054 45 S CA 0.893 59.091 58.200 -0.003 0.000 0.947 45 S CB 0.095 63.293 63.200 -0.003 0.000 0.850 45 S HN 0.858 nan 8.310 nan 0.000 0.527 46 E N 1.778 121.978 120.200 -0.001 0.000 2.216 46 E HA 0.486 4.836 4.350 -0.000 0.000 0.279 46 E C -1.020 175.581 176.600 0.001 0.000 0.997 46 E CA -0.560 55.840 56.400 -0.000 0.000 0.817 46 E CB 1.343 31.044 29.700 0.000 0.000 1.096 46 E HN -0.040 nan 8.360 nan 0.000 0.393 47 V N 3.963 123.879 119.914 0.002 0.000 2.743 47 V HA 0.126 4.246 4.120 -0.000 0.000 0.301 47 V C 1.141 177.237 176.094 0.004 0.000 1.057 47 V CA -0.457 61.846 62.300 0.005 0.000 1.006 47 V CB 1.166 32.993 31.823 0.007 0.000 1.024 47 V HN 0.764 nan 8.190 nan 0.000 0.473 48 L N 2.942 124.168 121.223 0.005 0.000 2.435 48 L HA 0.321 4.661 4.340 -0.000 0.000 0.195 48 L C 0.490 177.363 176.870 0.004 0.000 1.072 48 L CA 0.642 55.484 54.840 0.004 0.000 0.833 48 L CB 0.454 42.515 42.059 0.005 0.000 1.081 48 L HN 0.651 nan 8.230 nan 0.000 0.485 49 V N -3.018 116.900 119.914 0.006 0.000 3.167 49 V HA 0.976 5.096 4.120 -0.000 0.000 0.310 49 V C -1.287 174.813 176.094 0.009 0.000 1.207 49 V CA -0.445 61.858 62.300 0.006 0.000 1.059 49 V CB 1.809 33.636 31.823 0.006 0.000 1.079 49 V HN 0.096 nan 8.190 nan 0.000 0.446 50 A N 0.328 123.151 122.820 0.005 0.000 2.590 50 A HA 1.006 5.326 4.320 -0.000 0.000 0.296 50 A C -0.633 176.945 177.584 -0.010 0.000 1.050 50 A CA -0.154 51.887 52.037 0.006 0.000 0.697 50 A CB 1.074 20.078 19.000 0.007 0.000 1.277 50 A HN 2.703 nan 8.150 nan 0.000 0.411 51 A N 1.480 124.290 122.820 -0.015 0.000 2.667 51 A HA 0.697 5.017 4.320 -0.000 0.000 0.291 51 A C -0.349 177.192 177.584 -0.071 0.000 1.123 51 A CA 0.391 52.405 52.037 -0.038 0.000 0.832 51 A CB 0.235 19.224 19.000 -0.019 0.000 1.396 51 A HN 2.079 nan 8.150 nan 0.000 0.401 52 S N 0.639 116.249 115.700 -0.149 0.000 2.537 52 S HA 0.555 5.025 4.470 -0.000 0.000 0.301 52 S C 1.160 175.608 174.600 -0.254 0.000 1.092 52 S CA 0.084 58.105 58.200 -0.297 0.000 1.048 52 S CB 1.342 64.172 63.200 -0.615 0.000 1.053 52 S HN 1.366 nan 8.310 nan 0.000 0.501 53 T N -1.304 113.124 114.554 -0.210 0.000 2.946 53 T HA -0.139 4.211 4.350 -0.000 0.000 0.271 53 T C 1.492 176.161 174.700 -0.052 0.000 1.104 53 T CA 1.186 63.242 62.100 -0.073 0.000 1.114 53 T CB -0.536 68.350 68.868 0.029 0.000 0.867 53 T HN 0.538 nan 8.240 nan 0.000 0.513 54 V N 1.330 121.087 119.914 -0.262 0.000 2.626 54 V HA 0.011 4.131 4.120 -0.000 0.000 0.252 54 V C 0.946 176.954 176.094 -0.143 0.000 1.067 54 V CA 0.889 63.022 62.300 -0.278 0.000 1.081 54 V CB -0.576 30.928 31.823 -0.533 0.000 0.686 54 V HN 0.609 nan 8.190 nan 0.000 0.468 55 E N 0.820 120.935 120.200 -0.143 0.000 2.351 55 E HA -0.022 4.328 4.350 -0.000 0.000 0.266 55 E C 0.762 177.330 176.600 -0.054 0.000 1.031 55 E CA -0.152 56.195 56.400 -0.089 0.000 0.911 55 E CB 0.878 30.527 29.700 -0.085 0.000 0.986 55 E HN 0.349 nan 8.360 nan 0.000 0.446 56 K N 2.881 123.259 120.400 -0.038 0.000 2.089 56 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 56 K C 1.911 178.498 176.600 -0.022 0.000 1.048 56 K CA 1.495 57.768 56.287 -0.023 0.000 0.926 56 K CB -0.160 32.330 32.500 -0.017 0.000 0.714 56 K HN 0.600 nan 8.250 nan 0.000 0.448 57 A N 0.589 123.394 122.820 -0.025 0.000 2.093 57 A HA -0.182 4.138 4.320 -0.000 0.000 0.222 57 A C 1.784 179.356 177.584 -0.021 0.000 1.162 57 A CA 1.769 53.793 52.037 -0.021 0.000 0.655 57 A CB -0.472 18.514 19.000 -0.023 0.000 0.805 57 A HN 0.421 nan 8.150 nan 0.000 0.461 58 I N -2.992 117.562 120.570 -0.026 0.000 4.338 58 I HA 0.175 4.345 4.170 -0.000 0.000 0.315 58 I C 2.449 178.552 176.117 -0.022 0.000 1.262 58 I CA 0.609 61.894 61.300 -0.025 0.000 1.298 58 I CB -0.282 37.698 38.000 -0.034 0.000 1.257 58 I HN 0.117 nan 8.210 nan 0.000 0.444 59 A N 1.457 124.264 122.820 -0.022 0.000 1.940 59 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 59 A C 2.196 179.772 177.584 -0.012 0.000 1.176 59 A CA 1.643 53.670 52.037 -0.017 0.000 0.631 59 A CB -0.314 18.684 19.000 -0.003 0.000 0.814 59 A HN 0.356 nan 8.150 nan 0.000 0.446 60 E N -0.066 120.129 120.200 -0.009 0.000 2.005 60 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 60 E C 1.916 178.514 176.600 -0.003 0.000 0.987 60 E CA 0.859 57.257 56.400 -0.004 0.000 0.814 60 E CB -0.753 28.945 29.700 -0.004 0.000 0.772 60 E HN 0.583 nan 8.360 nan 0.000 0.453 61 Q N 0.331 120.128 119.800 -0.005 0.000 2.515 61 Q HA -0.089 4.251 4.340 -0.000 0.000 0.215 61 Q C 1.298 177.297 176.000 -0.002 0.000 0.983 61 Q CA 0.385 56.186 55.803 -0.004 0.000 0.905 61 Q CB -0.068 28.667 28.738 -0.006 0.000 0.961 61 Q HN 0.160 nan 8.270 nan 0.000 0.503 62 L N -0.308 120.913 121.223 -0.004 0.000 2.867 62 L HA 0.061 4.401 4.340 -0.000 0.000 0.158 62 L C 1.525 178.403 176.870 0.012 0.000 1.387 62 L CA 0.927 55.766 54.840 -0.001 0.000 1.696 62 L CB -0.044 42.007 42.059 -0.013 0.000 2.480 62 L HN -0.016 nan 8.230 nan 0.000 0.522 63 K N -2.163 118.252 120.400 0.026 0.000 2.889 63 K HA 0.025 4.345 4.320 -0.000 0.000 0.209 63 K C -1.164 175.508 176.600 0.120 0.000 1.651 63 K CA -0.212 56.110 56.287 0.059 0.000 1.170 63 K CB 1.045 33.580 32.500 0.058 0.000 1.981 63 K HN 0.321 nan 8.250 nan 0.000 0.522 64 Y N 2.040 122.316 120.300 -0.040 0.000 2.298 64 Y HA 0.214 4.764 4.550 -0.000 0.000 0.322 64 Y C -1.362 174.492 175.900 -0.076 0.000 1.138 64 Y CA -0.957 57.108 58.100 -0.058 0.000 1.127 64 Y CB 1.340 39.770 38.460 -0.051 0.000 1.178 64 Y HN 0.195 nan 8.280 nan 0.000 0.428 65 T N 2.190 116.380 114.554 -0.607 0.000 2.708 65 T HA 0.404 4.754 4.350 -0.000 0.000 0.271 65 T C 1.051 175.407 174.700 -0.573 0.000 0.985 65 T CA 0.816 62.597 62.100 -0.530 0.000 1.229 65 T CB -0.120 68.329 68.868 -0.698 0.000 0.934 65 T HN 1.807 nan 8.240 nan 0.000 0.522 66 G N 3.143 111.819 108.800 -0.206 0.000 2.135 66 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.183 66 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.183 66 G C 0.287 175.251 174.900 0.107 0.000 1.004 66 G CA -0.089 44.974 45.100 -0.062 0.000 0.677 66 G HN 0.844 nan 8.290 nan 0.000 0.512 67 N N 0.571 119.352 118.700 0.135 0.000 2.410 67 N HA 0.151 4.891 4.740 -0.000 0.000 0.231 67 N C 1.348 176.891 175.510 0.055 0.000 1.172 67 N CA 0.700 53.849 53.050 0.166 0.000 0.849 67 N CB -0.333 38.262 38.487 0.180 0.000 1.116 67 N HN 0.604 nan 8.380 nan 0.000 0.485 68 K N 0.254 120.667 120.400 0.023 0.000 11.019 68 K HA -0.318 4.002 4.320 -0.000 0.000 0.526 68 K C 0.474 177.061 176.600 -0.022 0.000 0.390 68 K CA 2.561 58.837 56.287 -0.018 0.000 1.933 68 K CB -1.604 30.879 32.500 -0.029 0.000 0.774 68 K HN 0.422 nan 8.250 nan 0.000 1.230 69 D N 0.499 120.890 120.400 -0.015 0.000 2.350 69 D HA 0.022 4.662 4.640 -0.000 0.000 0.216 69 D C 1.426 177.721 176.300 -0.009 0.000 0.968 69 D CA 1.220 55.210 54.000 -0.016 0.000 0.894 69 D CB -0.085 40.708 40.800 -0.012 0.000 0.909 69 D HN 0.501 nan 8.370 nan 0.000 0.520 70 A N 0.332 123.152 122.820 -0.000 0.000 2.066 70 A HA 0.326 4.646 4.320 -0.000 0.000 0.218 70 A C 2.292 179.865 177.584 -0.018 0.000 1.157 70 A CA 1.270 53.304 52.037 -0.005 0.000 0.670 70 A CB -0.472 18.529 19.000 0.002 0.000 0.804 70 A HN 0.345 nan 8.150 nan 0.000 0.453 71 A N -0.319 122.490 122.820 -0.017 0.000 1.887 71 A HA 0.412 4.732 4.320 -0.000 0.000 0.212 71 A C 2.440 180.016 177.584 -0.014 0.000 1.198 71 A CA 1.291 53.319 52.037 -0.016 0.000 0.628 71 A CB -1.010 17.977 19.000 -0.022 0.000 0.847 71 A HN 0.949 nan 8.150 nan 0.000 0.449 72 A N 0.412 123.219 122.820 -0.021 0.000 1.958 72 A HA -0.007 4.313 4.320 -0.000 0.000 0.221 72 A C 2.466 180.042 177.584 -0.013 0.000 1.178 72 A CA 2.504 54.529 52.037 -0.021 0.000 0.642 72 A CB -1.088 17.895 19.000 -0.028 0.000 0.816 72 A HN 1.104 nan 8.150 nan 0.000 0.453 73 A N -0.875 121.937 122.820 -0.013 0.000 1.865 73 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 73 A C 2.274 179.852 177.584 -0.010 0.000 1.191 73 A CA 1.902 53.933 52.037 -0.011 0.000 0.623 73 A CB -1.153 17.840 19.000 -0.013 0.000 0.826 73 A HN 0.496 nan 8.150 nan 0.000 0.444 74 V N -0.057 119.850 119.914 -0.012 0.000 2.332 74 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 74 V C 2.741 178.837 176.094 0.003 0.000 1.055 74 V CA 2.094 64.387 62.300 -0.012 0.000 1.038 74 V CB -1.301 30.512 31.823 -0.017 0.000 0.651 74 V HN 0.669 nan 8.190 nan 0.000 0.450 75 G N -0.565 108.240 108.800 0.009 0.000 2.514 75 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.217 75 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.217 75 G C 1.625 176.535 174.900 0.016 0.000 1.198 75 G CA 1.326 46.436 45.100 0.017 0.000 0.780 75 G HN 0.505 nan 8.290 nan 0.000 0.565 76 K N 0.611 121.016 120.400 0.009 0.000 2.097 76 K HA 0.050 4.370 4.320 -0.000 0.000 0.206 76 K C 2.813 179.419 176.600 0.009 0.000 1.049 76 K CA 1.313 57.607 56.287 0.012 0.000 0.933 76 K CB -0.383 32.121 32.500 0.005 0.000 0.717 76 K HN 0.215 nan 8.250 nan 0.000 0.442 77 A N 0.827 123.649 122.820 0.003 0.000 1.884 77 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 77 A C 2.241 179.826 177.584 0.002 0.000 1.197 77 A CA 2.225 54.261 52.037 -0.002 0.000 0.637 77 A CB -1.007 17.987 19.000 -0.010 0.000 0.827 77 A HN 0.186 nan 8.150 nan 0.000 0.450 78 V N -0.128 119.790 119.914 0.007 0.000 2.255 78 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 78 V C 3.045 179.146 176.094 0.011 0.000 1.051 78 V CA 2.188 64.494 62.300 0.010 0.000 1.018 78 V CB -1.624 30.211 31.823 0.020 0.000 0.641 78 V HN 0.667 nan 8.190 nan 0.000 0.445 79 A N -0.087 122.744 122.820 0.017 0.000 1.892 79 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 79 A C 2.163 179.758 177.584 0.019 0.000 1.188 79 A CA 2.001 54.053 52.037 0.024 0.000 0.631 79 A CB -0.532 18.491 19.000 0.039 0.000 0.822 79 A HN 0.595 nan 8.150 nan 0.000 0.447 80 E N 0.042 120.250 120.200 0.013 0.000 2.019 80 E HA -0.266 4.084 4.350 -0.000 0.000 0.208 80 E C 2.078 178.683 176.600 0.008 0.000 1.030 80 E CA 1.818 58.223 56.400 0.009 0.000 0.856 80 E CB -0.581 29.122 29.700 0.004 0.000 0.781 80 E HN 0.571 nan 8.360 nan 0.000 0.471 81 R N 1.151 121.654 120.500 0.005 0.000 2.103 81 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 81 R C 1.558 177.862 176.300 0.006 0.000 1.132 81 R CA 1.424 57.526 56.100 0.004 0.000 0.925 81 R CB -0.980 29.321 30.300 0.001 0.000 0.842 81 R HN 0.209 nan 8.270 nan 0.000 0.430 82 A N 0.254 123.079 122.820 0.008 0.000 3.051 82 A HA 0.258 4.578 4.320 -0.000 0.000 0.275 82 A C 0.424 178.017 177.584 0.014 0.000 1.900 82 A CA 0.351 52.394 52.037 0.009 0.000 1.496 82 A CB -0.413 18.591 19.000 0.007 0.000 1.013 82 A HN 0.324 nan 8.150 nan 0.000 0.611 83 L N -0.887 120.344 121.223 0.014 0.000 1.381 83 L HA 0.097 4.437 4.340 -0.000 0.000 0.129 83 L C 1.623 178.500 176.870 0.013 0.000 1.359 83 L CA 1.105 55.955 54.840 0.016 0.000 1.203 83 L CB -0.599 41.472 42.059 0.019 0.000 2.498 83 L HN 0.522 nan 8.230 nan 0.000 0.478 84 E N 0.194 120.400 120.200 0.010 0.000 2.153 84 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 84 E C 1.057 177.661 176.600 0.007 0.000 0.988 84 E CA 0.847 57.251 56.400 0.007 0.000 0.811 84 E CB 0.288 29.991 29.700 0.005 0.000 0.746 84 E HN 0.156 nan 8.360 nan 0.000 0.466 85 K N -0.686 119.718 120.400 0.007 0.000 2.515 85 K HA -0.065 4.255 4.320 -0.000 0.000 0.196 85 K C 1.231 177.836 176.600 0.008 0.000 1.038 85 K CA 0.888 57.178 56.287 0.006 0.000 0.967 85 K CB 0.261 32.765 32.500 0.006 0.000 0.780 85 K HN 0.362 nan 8.250 nan 0.000 0.483 86 G N 1.063 109.869 108.800 0.010 0.000 2.176 86 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.253 86 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.253 86 G C 0.139 175.047 174.900 0.014 0.000 0.979 86 G CA -0.282 44.825 45.100 0.011 0.000 0.641 86 G HN 0.166 nan 8.290 nan 0.000 0.530 87 I N 1.077 121.655 120.570 0.014 0.000 2.416 87 I HA 0.580 4.750 4.170 -0.000 0.000 0.288 87 I C 0.488 176.618 176.117 0.022 0.000 1.051 87 I CA 0.282 61.591 61.300 0.015 0.000 1.375 87 I CB 1.170 39.177 38.000 0.011 0.000 1.407 87 I HN 0.339 nan 8.210 nan 0.000 0.516 88 K N 4.407 124.823 120.400 0.027 0.000 2.615 88 K HA 0.192 4.512 4.320 -0.000 0.000 0.291 88 K C -1.540 175.090 176.600 0.050 0.000 1.017 88 K CA -0.577 55.735 56.287 0.042 0.000 0.882 88 K CB 1.393 33.919 32.500 0.044 0.000 1.522 88 K HN 0.448 nan 8.250 nan 0.000 0.412 89 D N 0.910 121.358 120.400 0.079 0.000 4.044 89 D HA -0.124 4.516 4.640 -0.000 0.000 0.242 89 D C -1.085 175.257 176.300 0.069 0.000 1.076 89 D CA 1.428 55.483 54.000 0.092 0.000 1.171 89 D CB -0.555 40.285 40.800 0.066 0.000 0.866 89 D HN 0.420 nan 8.370 nan 0.000 0.413 90 V N -0.857 119.099 119.914 0.070 0.000 3.114 90 V HA 0.801 4.921 4.120 -0.000 0.000 0.308 90 V C 0.237 176.340 176.094 0.016 0.000 1.168 90 V CA -0.840 61.467 62.300 0.012 0.000 1.015 90 V CB 2.482 34.273 31.823 -0.052 0.000 1.050 90 V HN 0.207 nan 8.190 nan 0.000 0.433 91 S N 2.439 118.154 115.700 0.026 0.000 2.513 91 S HA 0.617 5.087 4.470 -0.000 0.000 0.276 91 S C -0.678 173.959 174.600 0.060 0.000 1.254 91 S CA -0.148 58.097 58.200 0.074 0.000 1.053 91 S CB 0.785 64.021 63.200 0.060 0.000 0.958 91 S HN 0.751 nan 8.310 nan 0.000 0.491 92 F N 3.348 123.258 119.950 -0.067 0.000 2.424 92 F HA 0.289 4.816 4.527 -0.000 0.000 0.356 92 F C 0.192 176.008 175.800 0.027 0.000 1.110 92 F CA -1.434 56.519 58.000 -0.079 0.000 1.161 92 F CB 0.576 39.612 39.000 0.060 0.000 1.115 92 F HN 0.434 nan 8.300 nan 0.000 0.507 93 D N 5.968 126.096 120.400 -0.454 0.000 2.493 93 D HA 0.135 4.775 4.640 -0.000 0.000 0.235 93 D C 1.312 177.260 176.300 -0.587 0.000 1.117 93 D CA -0.432 53.345 54.000 -0.373 0.000 0.930 93 D CB 0.346 41.040 40.800 -0.176 0.000 1.010 93 D HN 0.717 nan 8.370 nan 0.000 0.514 94 R N 1.295 121.429 120.500 -0.610 0.000 2.303 94 R HA -0.073 4.267 4.340 -0.000 0.000 0.225 94 R C 0.124 176.417 176.300 -0.012 0.000 1.114 94 R CA 0.492 56.387 56.100 -0.342 0.000 1.007 94 R CB -0.533 29.789 30.300 0.036 0.000 0.861 94 R HN 0.161 nan 8.270 nan 0.000 0.471 95 S N 0.352 116.012 115.700 -0.068 0.000 3.436 95 S HA -0.117 4.353 4.470 -0.000 0.000 0.393 95 S C 1.041 175.555 174.600 -0.143 0.000 0.914 95 S CA 0.726 58.908 58.200 -0.030 0.000 1.317 95 S CB -1.719 61.526 63.200 0.076 0.000 0.920 95 S HN 0.989 nan 8.310 nan 0.000 0.564 96 G N -0.098 108.617 108.800 -0.143 0.000 2.205 96 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.269 96 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.269 96 G C -0.039 174.703 174.900 -0.263 0.000 0.977 96 G CA 0.650 45.615 45.100 -0.224 0.000 0.652 96 G HN 0.705 nan 8.290 nan 0.000 0.539 97 F N 1.490 121.435 119.950 -0.008 0.000 2.413 97 F HA 0.401 4.928 4.527 0.000 0.000 0.359 97 F C 1.092 176.943 175.800 0.085 0.000 1.122 97 F CA -0.950 57.062 58.000 0.020 0.000 1.160 97 F CB 1.179 40.179 39.000 -0.000 0.000 1.146 97 F HN -0.025 nan 8.300 nan 0.000 0.514 98 Q N 4.031 123.983 119.800 0.253 0.000 2.604 98 Q HA -0.199 4.141 4.340 -0.000 0.000 0.307 98 Q C -0.546 175.649 176.000 0.324 0.000 1.208 98 Q CA 0.249 56.192 55.803 0.233 0.000 1.059 98 Q CB -0.397 28.436 28.738 0.159 0.000 1.127 98 Q HN 0.600 nan 8.270 nan 0.000 0.425 99 Y N 5.653 126.083 120.300 0.217 0.000 2.828 99 Y HA -0.168 4.382 4.550 -0.000 0.000 0.364 99 Y C 0.958 177.016 175.900 0.263 0.000 1.277 99 Y CA 1.462 59.712 58.100 0.251 0.000 1.713 99 Y CB -0.225 38.388 38.460 0.255 0.000 1.278 99 Y HN 0.669 nan 8.280 nan 0.000 0.502 100 H N 1.863 120.889 119.070 -0.074 0.000 2.122 100 H HA 0.100 4.656 4.556 0.000 0.000 0.141 100 H C 0.803 176.074 175.328 -0.094 0.000 0.900 100 H CA 0.788 56.804 56.048 -0.053 0.000 0.616 100 H CB -0.229 29.566 29.762 0.054 0.000 0.582 100 H HN 0.663 nan 8.280 nan 0.000 0.369 101 G N 1.591 110.070 108.800 -0.535 0.000 3.223 101 G HA2 0.170 4.130 3.960 -0.000 0.000 0.198 101 G HA3 0.170 4.130 3.960 -0.000 0.000 0.198 101 G C 1.223 175.965 174.900 -0.263 0.000 1.980 101 G CA -0.094 44.691 45.100 -0.525 0.000 0.828 101 G HN 0.139 nan 8.290 nan 0.000 0.680 102 R N -0.207 120.203 120.500 -0.151 0.000 2.096 102 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 102 R C 2.556 178.798 176.300 -0.096 0.000 1.127 102 R CA 1.165 57.199 56.100 -0.109 0.000 0.968 102 R CB -0.660 29.589 30.300 -0.084 0.000 0.861 102 R HN 0.266 nan 8.270 nan 0.000 0.440 103 V N 1.034 120.898 119.914 -0.082 0.000 2.427 103 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 103 V C 2.537 178.575 176.094 -0.093 0.000 1.051 103 V CA 1.533 63.850 62.300 0.028 0.000 1.048 103 V CB -0.591 31.307 31.823 0.126 0.000 0.666 103 V HN 0.342 nan 8.190 nan 0.000 0.456 104 Q N 0.196 119.770 119.800 -0.376 0.000 2.061 104 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 104 Q C 1.387 177.170 176.000 -0.361 0.000 0.984 104 Q CA 1.484 56.841 55.803 -0.743 0.000 0.846 104 Q CB -0.143 28.232 28.738 -0.605 0.000 0.902 104 Q HN 0.680 nan 8.270 nan 0.000 0.421 105 A N -0.090 122.597 122.820 -0.223 0.000 2.327 105 A HA 0.265 4.585 4.320 -0.000 0.000 0.255 105 A C 1.065 178.596 177.584 -0.088 0.000 1.099 105 A CA 0.351 52.309 52.037 -0.132 0.000 0.801 105 A CB 0.164 19.101 19.000 -0.104 0.000 1.062 105 A HN 0.806 nan 8.150 nan 0.000 0.496 106 L N -2.323 118.867 121.223 -0.054 0.000 4.081 106 L HA -0.308 4.032 4.340 -0.000 0.000 0.374 106 L C 1.513 178.357 176.870 -0.042 0.000 0.713 106 L CA 3.490 58.316 54.840 -0.023 0.000 2.809 106 L CB -2.122 39.943 42.059 0.010 0.000 0.820 106 L HN 1.507 nan 8.230 nan 0.000 0.697 107 A N 1.021 123.774 122.820 -0.113 0.000 1.824 107 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 107 A C 1.741 179.323 177.584 -0.003 0.000 1.244 107 A CA 1.773 53.678 52.037 -0.220 0.000 0.604 107 A CB -1.283 17.488 19.000 -0.382 0.000 0.900 107 A HN 0.846 nan 8.150 nan 0.000 0.455 108 D N 0.781 121.150 120.400 -0.052 0.000 2.228 108 D HA -0.060 4.580 4.640 -0.000 0.000 0.203 108 D C 1.651 177.923 176.300 -0.047 0.000 0.988 108 D CA 1.527 55.482 54.000 -0.075 0.000 0.864 108 D CB -0.528 40.238 40.800 -0.057 0.000 0.928 108 D HN 0.425 nan 8.370 nan 0.000 0.469 109 A N 1.168 123.970 122.820 -0.030 0.000 1.845 109 A HA 0.105 4.425 4.320 -0.000 0.000 0.215 109 A C 2.452 180.047 177.584 0.017 0.000 1.195 109 A CA 2.318 54.346 52.037 -0.015 0.000 0.616 109 A CB -1.204 17.784 19.000 -0.019 0.000 0.832 109 A HN 0.330 nan 8.150 nan 0.000 0.443 110 A N -0.541 122.308 122.820 0.049 0.000 1.972 110 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 110 A C 2.186 179.868 177.584 0.163 0.000 1.169 110 A CA 1.950 54.042 52.037 0.093 0.000 0.635 110 A CB -0.460 18.591 19.000 0.086 0.000 0.810 110 A HN 0.564 nan 8.150 nan 0.000 0.446 111 R N -0.166 120.442 120.500 0.180 0.000 2.070 111 R HA -0.151 4.189 4.340 -0.000 0.000 0.233 111 R C 2.258 178.548 176.300 -0.016 0.000 1.137 111 R CA 1.750 57.869 56.100 0.032 0.000 0.945 111 R CB -0.284 29.808 30.300 -0.346 0.000 0.845 111 R HN 0.526 nan 8.270 nan 0.000 0.430 112 E N 0.475 120.660 120.200 -0.026 0.000 2.150 112 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 112 E C 1.564 178.163 176.600 -0.000 0.000 0.985 112 E CA 1.290 57.676 56.400 -0.023 0.000 0.814 112 E CB -0.112 29.572 29.700 -0.026 0.000 0.752 112 E HN 0.452 nan 8.360 nan 0.000 0.466 113 A N -0.093 122.737 122.820 0.017 0.000 2.186 113 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 113 A C 1.847 179.447 177.584 0.027 0.000 1.159 113 A CA 1.957 54.008 52.037 0.022 0.000 0.680 113 A CB -0.388 18.630 19.000 0.029 0.000 0.787 113 A HN 0.511 nan 8.150 nan 0.000 0.467 114 G N -2.600 106.221 108.800 0.035 0.000 2.797 114 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.195 114 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.195 114 G C 0.077 175.017 174.900 0.066 0.000 1.026 114 G CA -0.087 45.035 45.100 0.037 0.000 0.759 114 G HN 0.336 nan 8.290 nan 0.000 0.475 115 L N 1.409 122.698 121.223 0.108 0.000 2.573 115 L HA 0.262 4.602 4.340 -0.000 0.000 0.290 115 L C 0.539 177.543 176.870 0.224 0.000 1.247 115 L CA 0.975 55.921 54.840 0.177 0.000 0.876 115 L CB 0.774 42.981 42.059 0.247 0.000 1.123 115 L HN 0.466 nan 8.230 nan 0.000 0.505 116 Q N 4.803 124.731 119.800 0.212 0.000 2.390 116 Q HA 0.544 4.884 4.340 -0.000 0.000 0.249 116 Q C -0.817 175.377 176.000 0.323 0.000 0.996 116 Q CA 0.033 55.944 55.803 0.179 0.000 0.899 116 Q CB 0.560 29.361 28.738 0.106 0.000 1.216 116 Q HN 0.410 nan 8.270 nan 0.000 0.465 117 F N 0.000 119.954 119.950 0.006 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.008 58.000 0.014 0.000 1.383 117 F CB 0.000 39.020 39.000 0.033 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574