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 1wbi_1_C DATA FIRST_RESID 1 DATA SEQUENCE ARKcSLTGEW DNDLGSIMTI GAVNDNGEFD GTYITAVADN PGNITLSPLL DATA SEQUENCE GIQHKRASQP TFGFTVHWNF SESTSVFVGQ cFVDRSGKEV LKTKWLQRLA DATA SEQUENCE VDDISDDWIA TRVGNNDFTR Q 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 R N 1.750 122.250 120.500 -0.001 0.000 2.594 2 R HA 0.292 4.632 4.340 -0.000 0.000 0.272 2 R C -0.134 176.176 176.300 0.016 0.000 1.074 2 R CA -0.364 55.741 56.100 0.009 0.000 1.105 2 R CB 0.516 30.824 30.300 0.013 0.000 1.008 2 R HN 0.591 nan 8.270 nan 0.000 0.472 3 K N 2.556 122.972 120.400 0.025 0.000 2.382 3 K HA 0.014 4.334 4.320 -0.000 0.000 0.275 3 K C 0.361 176.994 176.600 0.055 0.000 1.009 3 K CA 0.157 56.471 56.287 0.044 0.000 0.970 3 K CB 0.359 32.890 32.500 0.052 0.000 0.934 3 K HN 0.907 nan 8.250 nan 0.000 0.479 4 c N 1.003 119.656 118.600 0.087 0.000 4.417 4 c HA -0.156 4.414 4.570 -0.000 0.000 0.284 4 c C 0.885 174.989 174.090 0.024 0.000 1.379 4 c CA 0.825 57.197 56.329 0.073 0.000 1.918 4 c CB -2.530 40.008 42.510 0.046 0.000 1.280 4 c HN 0.802 nan 8.230 nan 0.000 0.783 5 S N -0.503 115.214 115.700 0.029 0.000 2.505 5 S HA 0.510 4.980 4.470 -0.000 0.000 0.276 5 S C 0.950 175.548 174.600 -0.004 0.000 1.274 5 S CA -0.570 57.624 58.200 -0.010 0.000 1.053 5 S CB 0.430 63.625 63.200 -0.007 0.000 0.919 5 S HN 0.462 nan 8.310 nan 0.000 0.490 6 L N 3.862 124.985 121.223 -0.167 0.000 2.376 6 L HA 0.009 4.349 4.340 -0.000 0.000 0.219 6 L C 1.228 178.078 176.870 -0.034 0.000 1.133 6 L CA 0.266 54.957 54.840 -0.249 0.000 0.816 6 L CB -0.778 40.754 42.059 -0.880 0.000 0.933 6 L HN 0.604 nan 8.230 nan 0.000 0.449 7 T N 0.905 115.404 114.554 -0.093 0.000 2.891 7 T HA 0.320 4.670 4.350 -0.000 0.000 0.296 7 T C 0.586 175.269 174.700 -0.029 0.000 1.025 7 T CA 0.907 62.971 62.100 -0.059 0.000 1.149 7 T CB 0.460 69.296 68.868 -0.054 0.000 1.007 7 T HN 0.635 nan 8.240 nan 0.000 0.528 8 G N 2.877 111.641 108.800 -0.060 0.000 2.316 8 G HA2 0.226 4.186 3.960 -0.000 0.000 0.349 8 G HA3 0.226 4.186 3.960 -0.000 0.000 0.349 8 G C -1.966 172.823 174.900 -0.186 0.000 1.274 8 G CA -1.023 43.969 45.100 -0.179 0.000 1.018 8 G HN 0.597 nan 8.290 nan 0.000 0.486 9 E N -0.723 119.260 120.200 -0.360 0.000 2.187 9 E HA 0.721 5.071 4.350 -0.000 0.000 0.268 9 E C -1.185 175.165 176.600 -0.415 0.000 0.896 9 E CA -0.246 56.010 56.400 -0.240 0.000 0.766 9 E CB 1.447 31.048 29.700 -0.165 0.000 1.142 9 E HN 0.563 nan 8.360 nan 0.000 0.408 10 W N 1.262 122.518 121.300 -0.072 0.000 2.950 10 W HA 0.461 5.121 4.660 -0.000 0.000 0.340 10 W C -0.870 175.697 176.519 0.080 0.000 1.139 10 W CA -0.639 56.715 57.345 0.015 0.000 1.188 10 W CB 1.568 31.032 29.460 0.006 0.000 1.426 10 W HN 0.445 nan 8.180 nan 0.000 0.531 11 D N 0.102 120.724 120.400 0.369 0.000 2.523 11 D HA 0.530 5.170 4.640 -0.000 0.000 0.236 11 D C -0.640 175.742 176.300 0.136 0.000 1.094 11 D CA -0.815 53.319 54.000 0.222 0.000 0.942 11 D CB 1.182 42.034 40.800 0.087 0.000 1.447 11 D HN 0.264 nan 8.370 nan 0.000 0.479 12 N N -1.180 117.453 118.700 -0.110 0.000 2.619 12 N HA 0.200 4.940 4.740 -0.000 0.000 0.294 12 N C 0.361 175.798 175.510 -0.123 0.000 1.279 12 N CA -0.690 52.155 53.050 -0.342 0.000 0.867 12 N CB 0.594 38.477 38.487 -1.007 0.000 1.329 12 N HN 0.490 nan 8.380 nan 0.000 0.557 13 D N -0.442 119.898 120.400 -0.098 0.000 2.309 13 D HA -0.134 4.506 4.640 -0.000 0.000 0.212 13 D C 1.166 177.473 176.300 0.011 0.000 0.968 13 D CA 0.843 54.836 54.000 -0.012 0.000 0.882 13 D CB -0.026 40.785 40.800 0.019 0.000 0.918 13 D HN 0.476 nan 8.370 nan 0.000 0.503 14 L N -0.487 120.744 121.223 0.013 0.000 2.558 14 L HA 0.224 4.564 4.340 -0.000 0.000 0.225 14 L C 1.764 178.650 176.870 0.027 0.000 1.128 14 L CA 0.564 55.428 54.840 0.039 0.000 0.868 14 L CB 0.007 42.110 42.059 0.073 0.000 1.006 14 L HN 0.281 nan 8.230 nan 0.000 0.454 15 G N -0.558 108.248 108.800 0.009 0.000 2.157 15 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.239 15 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.239 15 G C 0.296 175.203 174.900 0.010 0.000 0.982 15 G CA 0.162 45.268 45.100 0.009 0.000 0.650 15 G HN 0.281 nan 8.290 nan 0.000 0.527 16 S N -0.099 115.611 115.700 0.016 0.000 2.579 16 S HA 0.630 5.100 4.470 -0.000 0.000 0.275 16 S C 0.451 175.016 174.600 -0.057 0.000 1.345 16 S CA 0.220 58.424 58.200 0.007 0.000 1.031 16 S CB 1.122 64.386 63.200 0.106 0.000 0.892 16 S HN 0.428 nan 8.310 nan 0.000 0.529 17 I N 2.697 123.187 120.570 -0.133 0.000 2.465 17 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 17 I C -0.280 175.681 176.117 -0.259 0.000 1.014 17 I CA -0.523 60.714 61.300 -0.105 0.000 1.093 17 I CB 1.611 39.583 38.000 -0.046 0.000 1.267 17 I HN 0.591 nan 8.210 nan 0.000 0.431 18 M N 3.573 123.079 119.600 -0.158 0.000 2.518 18 M HA 0.632 5.112 4.480 -0.000 0.000 0.300 18 M C -1.035 175.236 176.300 -0.048 0.000 1.175 18 M CA -0.440 54.736 55.300 -0.206 0.000 0.890 18 M CB 2.414 34.798 32.600 -0.361 0.000 1.710 18 M HN 0.425 nan 8.290 nan 0.000 0.453 19 T N 3.154 117.672 114.554 -0.060 0.000 2.809 19 T HA 0.695 5.045 4.350 -0.000 0.000 0.284 19 T C -1.186 173.482 174.700 -0.053 0.000 0.992 19 T CA -0.524 61.557 62.100 -0.032 0.000 0.957 19 T CB 0.588 69.435 68.868 -0.034 0.000 0.942 19 T HN 0.684 nan 8.240 nan 0.000 0.439 20 I N 4.261 124.799 120.570 -0.052 0.000 2.441 20 I HA 0.537 4.707 4.170 -0.000 0.000 0.295 20 I C 1.232 177.316 176.117 -0.056 0.000 0.994 20 I CA -0.885 60.355 61.300 -0.100 0.000 1.144 20 I CB 1.899 39.728 38.000 -0.284 0.000 1.314 20 I HN 0.762 nan 8.210 nan 0.000 0.445 21 G N 3.487 112.279 108.800 -0.014 0.000 2.504 21 G HA2 0.565 4.525 3.960 -0.000 0.000 0.257 21 G HA3 0.565 4.525 3.960 -0.000 0.000 0.257 21 G C -0.187 174.715 174.900 0.003 0.000 1.451 21 G CA -0.470 44.629 45.100 -0.002 0.000 1.059 21 G HN 0.752 nan 8.290 nan 0.000 0.550 22 A N -1.308 121.520 122.820 0.013 0.000 2.511 22 A HA 0.452 4.772 4.320 -0.000 0.000 0.242 22 A C 0.083 177.699 177.584 0.053 0.000 1.069 22 A CA -0.125 51.922 52.037 0.016 0.000 0.763 22 A CB 0.244 19.251 19.000 0.012 0.000 1.001 22 A HN 0.696 nan 8.150 nan 0.000 0.498 23 V N 4.682 124.623 119.914 0.046 0.000 2.406 23 V HA 0.178 4.298 4.120 -0.000 0.000 0.272 23 V C 0.537 176.668 176.094 0.061 0.000 1.043 23 V CA -0.647 61.707 62.300 0.091 0.000 0.915 23 V CB 0.606 32.469 31.823 0.066 0.000 0.988 23 V HN 1.091 nan 8.190 nan 0.000 0.466 24 N N 3.333 122.070 118.700 0.063 0.000 2.366 24 N HA 0.105 4.845 4.740 -0.000 0.000 0.277 24 N C 0.583 176.110 175.510 0.028 0.000 1.275 24 N CA -0.491 52.579 53.050 0.033 0.000 0.964 24 N CB 0.321 38.820 38.487 0.020 0.000 1.167 24 N HN 0.414 nan 8.380 nan 0.000 0.568 25 D N -1.085 119.325 120.400 0.016 0.000 2.221 25 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 25 D C 0.350 176.656 176.300 0.010 0.000 0.982 25 D CA 1.124 55.132 54.000 0.013 0.000 0.857 25 D CB -0.235 40.570 40.800 0.007 0.000 0.934 25 D HN 0.489 nan 8.370 nan 0.000 0.475 26 N N -0.591 118.112 118.700 0.004 0.000 2.322 26 N HA 0.127 4.867 4.740 -0.000 0.000 0.194 26 N C 1.142 176.648 175.510 -0.008 0.000 1.126 26 N CA 0.700 53.745 53.050 -0.009 0.000 0.845 26 N CB 1.071 39.546 38.487 -0.020 0.000 0.976 26 N HN 0.200 nan 8.380 nan 0.000 0.475 27 G N 0.827 109.643 108.800 0.026 0.000 2.159 27 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.256 27 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.256 27 G C -0.190 174.780 174.900 0.117 0.000 0.977 27 G CA -0.069 45.074 45.100 0.072 0.000 0.652 27 G HN 0.423 nan 8.290 nan 0.000 0.531 28 E N -0.368 119.858 120.200 0.043 0.000 2.331 28 E HA 0.622 4.971 4.350 -0.000 0.000 0.272 28 E C 0.081 176.717 176.600 0.061 0.000 1.036 28 E CA -0.182 56.189 56.400 -0.048 0.000 0.864 28 E CB 0.636 30.289 29.700 -0.077 0.000 1.035 28 E HN 0.654 nan 8.360 nan 0.000 0.408 29 F N -0.523 119.408 119.950 -0.032 0.000 2.668 29 F HA 0.537 5.064 4.527 -0.000 0.000 0.309 29 F C -1.221 174.543 175.800 -0.060 0.000 1.117 29 F CA -1.329 56.640 58.000 -0.052 0.000 0.951 29 F CB 1.228 40.181 39.000 -0.077 0.000 1.323 29 F HN 0.344 nan 8.300 nan 0.000 0.451 30 D N -0.200 120.297 120.400 0.162 0.000 2.687 30 D HA 0.879 5.519 4.640 -0.000 0.000 0.264 30 D C -0.253 176.108 176.300 0.101 0.000 1.091 30 D CA -0.710 53.334 54.000 0.073 0.000 1.123 30 D CB 1.530 42.329 40.800 -0.002 0.000 1.407 30 D HN 1.192 nan 8.370 nan 0.000 0.591 31 G N -1.695 107.123 108.800 0.030 0.000 2.321 31 G HA2 0.472 4.432 3.960 -0.000 0.000 0.296 31 G HA3 0.472 4.432 3.960 -0.000 0.000 0.296 31 G C -1.633 173.266 174.900 -0.002 0.000 1.287 31 G CA -0.653 44.448 45.100 0.001 0.000 0.846 31 G HN 0.608 nan 8.290 nan 0.000 0.508 32 T N 0.157 114.711 114.554 -0.001 0.000 2.824 32 T HA 0.579 4.929 4.350 -0.000 0.000 0.282 32 T C -1.592 173.144 174.700 0.060 0.000 0.993 32 T CA -0.157 61.967 62.100 0.040 0.000 0.967 32 T CB 1.652 70.542 68.868 0.037 0.000 0.960 32 T HN 0.499 nan 8.240 nan 0.000 0.441 33 Y N 2.943 123.249 120.300 0.010 0.000 2.352 33 Y HA 0.642 5.192 4.550 -0.000 0.000 0.339 33 Y C -0.659 175.362 175.900 0.202 0.000 0.992 33 Y CA -1.101 57.043 58.100 0.074 0.000 1.100 33 Y CB 0.847 39.323 38.460 0.027 0.000 1.192 33 Y HN 0.542 nan 8.280 nan 0.000 0.458 34 I N 5.657 126.295 120.570 0.114 0.000 2.405 34 I HA 0.170 4.339 4.170 -0.000 0.000 0.280 34 I C -0.017 176.242 176.117 0.236 0.000 1.027 34 I CA -0.595 60.825 61.300 0.200 0.000 1.161 34 I CB 1.357 39.397 38.000 0.066 0.000 1.300 34 I HN 0.516 nan 8.210 nan 0.000 0.463 35 T N 3.753 118.607 114.554 0.501 0.000 2.907 35 T HA 0.355 4.705 4.350 -0.000 0.000 0.298 35 T C 1.123 175.921 174.700 0.164 0.000 1.017 35 T CA -0.026 62.331 62.100 0.428 0.000 1.118 35 T CB 1.282 70.367 68.868 0.361 0.000 0.948 35 T HN 0.714 nan 8.240 nan 0.000 0.531 36 A N 4.238 127.130 122.820 0.119 0.000 2.169 36 A HA 0.417 4.737 4.320 -0.000 0.000 0.212 36 A C 0.781 178.374 177.584 0.016 0.000 1.153 36 A CA 0.737 52.802 52.037 0.047 0.000 0.756 36 A CB -0.201 18.824 19.000 0.042 0.000 0.813 36 A HN 1.007 nan 8.150 nan 0.000 0.471 37 V N -5.439 114.482 119.914 0.012 0.000 3.078 37 V HA 0.971 5.091 4.120 -0.000 0.000 0.311 37 V C -0.528 175.521 176.094 -0.075 0.000 1.138 37 V CA -0.523 61.761 62.300 -0.026 0.000 1.007 37 V CB 1.149 32.967 31.823 -0.010 0.000 1.045 37 V HN 1.119 nan 8.190 nan 0.000 0.432 38 A N 0.829 123.602 122.820 -0.078 0.000 2.566 38 A HA 0.587 4.907 4.320 -0.000 0.000 0.290 38 A C 0.155 177.703 177.584 -0.059 0.000 1.071 38 A CA 0.079 52.064 52.037 -0.087 0.000 0.658 38 A CB 0.987 19.979 19.000 -0.013 0.000 1.285 38 A HN 0.804 nan 8.150 nan 0.000 0.427 39 D N 0.228 120.595 120.400 -0.055 0.000 2.149 39 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 39 D C -0.045 176.244 176.300 -0.018 0.000 0.990 39 D CA 1.639 55.617 54.000 -0.036 0.000 0.839 39 D CB 0.272 41.048 40.800 -0.040 0.000 0.948 39 D HN 0.398 nan 8.370 nan 0.000 0.460 40 N N -0.263 118.436 118.700 -0.002 0.000 2.664 40 N HA 0.100 4.840 4.740 -0.000 0.000 0.257 40 N C -2.176 173.299 175.510 -0.059 0.000 1.108 40 N CA -1.700 51.341 53.050 -0.015 0.000 0.822 40 N CB 1.850 40.340 38.487 0.006 0.000 1.199 40 N HN -0.189 nan 8.380 nan 0.000 0.529 41 P HA 0.027 nan 4.420 nan 0.000 0.223 41 P C 1.184 178.401 177.300 -0.139 0.000 1.151 41 P CA 0.580 63.609 63.100 -0.118 0.000 0.787 41 P CB 0.167 31.820 31.700 -0.077 0.000 0.788 42 G N 0.087 108.830 108.800 -0.095 0.000 2.625 42 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.214 42 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.214 42 G C 1.289 176.123 174.900 -0.110 0.000 1.132 42 G CA 0.262 45.310 45.100 -0.086 0.000 0.782 42 G HN 0.240 nan 8.290 nan 0.000 0.538 43 N N -0.105 118.501 118.700 -0.156 0.000 2.236 43 N HA 0.174 4.914 4.740 -0.000 0.000 0.196 43 N C 0.565 175.756 175.510 -0.532 0.000 1.114 43 N CA -0.278 52.666 53.050 -0.177 0.000 0.859 43 N CB 0.542 39.025 38.487 -0.007 0.000 0.982 43 N HN 0.260 nan 8.380 nan 0.000 0.493 44 I N 1.527 121.659 120.570 -0.730 0.000 2.683 44 I HA -0.061 4.109 4.170 -0.000 0.000 0.286 44 I C 0.864 176.625 176.117 -0.593 0.000 1.175 44 I CA 0.493 61.087 61.300 -1.176 0.000 1.429 44 I CB 0.400 38.031 38.000 -0.614 0.000 1.371 44 I HN 0.079 nan 8.210 nan 0.000 0.569 45 T N 4.068 118.361 114.554 -0.435 0.000 2.865 45 T HA 0.580 4.930 4.350 -0.000 0.000 0.294 45 T C -0.359 174.480 174.700 0.231 0.000 1.119 45 T CA -1.104 61.013 62.100 0.028 0.000 1.007 45 T CB 1.079 70.041 68.868 0.157 0.000 1.225 45 T HN 0.302 nan 8.240 nan 0.000 0.515 46 L N 1.886 123.227 121.223 0.197 0.000 2.490 46 L HA 0.473 4.813 4.340 -0.000 0.000 0.274 46 L C 0.319 177.364 176.870 0.290 0.000 1.201 46 L CA -0.171 54.802 54.840 0.223 0.000 0.869 46 L CB 0.514 42.653 42.059 0.134 0.000 1.123 46 L HN 0.710 nan 8.230 nan 0.000 0.484 47 S N 2.811 118.696 115.700 0.308 0.000 2.536 47 S HA 0.568 5.038 4.470 -0.000 0.000 0.287 47 S C -2.557 172.111 174.600 0.114 0.000 1.101 47 S CA -1.053 57.295 58.200 0.247 0.000 0.950 47 S CB 2.418 65.801 63.200 0.306 0.000 1.056 47 S HN 0.418 nan 8.310 nan 0.000 0.481 48 P HA 0.537 nan 4.420 nan 0.000 0.281 48 P C -1.325 175.950 177.300 -0.041 0.000 1.249 48 P CA -0.682 62.421 63.100 0.004 0.000 0.810 48 P CB 0.599 32.283 31.700 -0.026 0.000 1.008 49 L N 0.905 122.112 121.223 -0.027 0.000 2.333 49 L HA 0.917 5.257 4.340 -0.000 0.000 0.263 49 L C -1.314 175.538 176.870 -0.030 0.000 1.014 49 L CA -1.102 53.727 54.840 -0.018 0.000 0.820 49 L CB 1.637 43.680 42.059 -0.027 0.000 1.352 49 L HN 0.201 nan 8.230 nan 0.000 0.421 50 L N 0.709 121.912 121.223 -0.033 0.000 2.526 50 L HA 1.002 5.342 4.340 -0.000 0.000 0.263 50 L C -0.378 176.348 176.870 -0.239 0.000 0.943 50 L CA 0.531 55.282 54.840 -0.149 0.000 0.859 50 L CB 1.848 43.837 42.059 -0.117 0.000 1.313 50 L HN 1.110 nan 8.230 nan 0.000 0.406 51 G N 3.927 112.301 108.800 -0.711 0.000 2.663 51 G HA2 0.704 4.663 3.960 -0.000 0.000 0.299 51 G HA3 0.704 4.663 3.960 -0.000 0.000 0.299 51 G C -1.882 172.377 174.900 -1.069 0.000 1.372 51 G CA -0.583 44.040 45.100 -0.795 0.000 0.781 51 G HN 0.593 nan 8.290 nan 0.000 0.491 52 I N 0.194 120.494 120.570 -0.452 0.000 2.619 52 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 52 I C -0.548 175.731 176.117 0.271 0.000 1.100 52 I CA -0.862 60.367 61.300 -0.120 0.000 1.043 52 I CB 2.476 40.418 38.000 -0.097 0.000 1.239 52 I HN 0.756 nan 8.210 nan 0.000 0.420 53 Q N 3.067 123.081 119.800 0.357 0.000 2.399 53 Q HA 0.564 4.904 4.340 -0.000 0.000 0.276 53 Q C -1.232 174.845 176.000 0.127 0.000 1.098 53 Q CA -0.972 55.033 55.803 0.336 0.000 0.827 53 Q CB 1.944 30.869 28.738 0.311 0.000 1.386 53 Q HN 0.524 nan 8.270 nan 0.000 0.443 54 H N 0.443 119.597 119.070 0.141 0.000 2.707 54 H HA 0.146 4.702 4.556 -0.000 0.000 0.359 54 H C 0.227 175.597 175.328 0.070 0.000 1.113 54 H CA 0.250 56.347 56.048 0.082 0.000 1.422 54 H CB 1.129 30.925 29.762 0.057 0.000 1.443 54 H HN 0.625 nan 8.280 nan 0.000 0.591 55 K N 1.562 122.054 120.400 0.153 0.000 2.329 55 K HA 0.109 4.429 4.320 -0.000 0.000 0.198 55 K C 1.865 178.514 176.600 0.081 0.000 1.085 55 K CA 0.145 56.489 56.287 0.094 0.000 0.961 55 K CB 0.418 32.955 32.500 0.062 0.000 0.971 55 K HN 0.436 nan 8.250 nan 0.000 0.502 56 R N 1.233 121.786 120.500 0.088 0.000 2.075 56 R HA 0.109 4.448 4.340 -0.000 0.000 0.226 56 R C 0.894 177.224 176.300 0.050 0.000 1.114 56 R CA 0.475 56.612 56.100 0.062 0.000 0.972 56 R CB -0.125 30.210 30.300 0.059 0.000 0.869 56 R HN 0.028 nan 8.270 nan 0.000 0.437 57 A N 1.017 123.869 122.820 0.053 0.000 2.531 57 A HA 0.007 4.327 4.320 -0.000 0.000 0.236 57 A C 1.308 178.907 177.584 0.024 0.000 1.062 57 A CA 0.458 52.509 52.037 0.023 0.000 0.760 57 A CB 0.377 19.373 19.000 -0.008 0.000 0.995 57 A HN 0.441 nan 8.150 nan 0.000 0.501 58 S N 1.327 117.039 115.700 0.019 0.000 2.423 58 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 58 S C 0.685 175.294 174.600 0.016 0.000 1.014 58 S CA 1.376 59.591 58.200 0.025 0.000 0.965 58 S CB -0.140 63.079 63.200 0.033 0.000 0.785 58 S HN 0.736 nan 8.310 nan 0.000 0.495 59 Q N 2.213 122.003 119.800 -0.017 0.000 2.965 59 Q HA 0.397 4.737 4.340 -0.000 0.000 0.288 59 Q C -2.819 173.101 176.000 -0.134 0.000 0.974 59 Q CA -1.999 53.747 55.803 -0.096 0.000 0.849 59 Q CB 1.834 30.498 28.738 -0.123 0.000 1.280 59 Q HN 0.450 nan 8.270 nan 0.000 0.441 60 P HA 0.020 nan 4.420 nan 0.000 0.277 60 P C 0.044 177.374 177.300 0.049 0.000 1.240 60 P CA -0.015 63.096 63.100 0.020 0.000 0.798 60 P CB 1.139 32.911 31.700 0.120 0.000 0.979 61 T N -0.359 114.217 114.554 0.036 0.000 2.874 61 T HA 0.690 5.040 4.350 -0.000 0.000 0.281 61 T C -0.142 174.724 174.700 0.277 0.000 0.994 61 T CA -0.324 61.797 62.100 0.035 0.000 1.015 61 T CB 0.188 69.018 68.868 -0.064 0.000 1.028 61 T HN 0.479 nan 8.240 nan 0.000 0.523 62 F N -2.260 117.764 119.950 0.124 0.000 2.773 62 F HA 0.814 5.341 4.527 -0.000 0.000 0.314 62 F C -0.563 175.332 175.800 0.158 0.000 1.160 62 F CA -1.106 56.999 58.000 0.176 0.000 0.920 62 F CB 1.049 40.163 39.000 0.190 0.000 1.323 62 F HN 0.977 nan 8.300 nan 0.000 0.457 63 G N 0.321 109.341 108.800 0.367 0.000 2.690 63 G HA2 0.754 4.714 3.960 -0.000 0.000 0.293 63 G HA3 0.754 4.714 3.960 -0.000 0.000 0.293 63 G C -2.205 172.942 174.900 0.412 0.000 1.399 63 G CA -0.829 44.403 45.100 0.220 0.000 0.890 63 G HN 1.321 nan 8.290 nan 0.000 0.485 64 F N -1.601 118.494 119.950 0.240 0.000 2.668 64 F HA 0.832 5.359 4.527 -0.000 0.000 0.309 64 F C -0.597 175.271 175.800 0.114 0.000 1.117 64 F CA -1.215 56.856 58.000 0.118 0.000 0.951 64 F CB 1.485 40.593 39.000 0.180 0.000 1.323 64 F HN 0.463 nan 8.300 nan 0.000 0.451 65 T N 1.880 116.567 114.554 0.221 0.000 2.823 65 T HA 0.652 5.002 4.350 -0.000 0.000 0.279 65 T C -1.025 173.727 174.700 0.087 0.000 0.998 65 T CA -0.638 61.517 62.100 0.092 0.000 0.994 65 T CB 1.807 70.682 68.868 0.013 0.000 0.960 65 T HN 0.571 nan 8.240 nan 0.000 0.448 66 V N 4.078 123.933 119.914 -0.098 0.000 2.378 66 V HA 0.274 4.393 4.120 -0.000 0.000 0.288 66 V C -0.020 175.716 176.094 -0.598 0.000 1.016 66 V CA -0.935 61.105 62.300 -0.434 0.000 0.840 66 V CB 1.124 32.393 31.823 -0.924 0.000 0.994 66 V HN 0.853 nan 8.190 nan 0.000 0.431 67 H N 4.908 123.694 119.070 -0.474 0.000 2.761 67 H HA 0.189 4.745 4.556 -0.000 0.000 0.284 67 H C -0.934 174.165 175.328 -0.381 0.000 1.105 67 H CA -0.688 55.147 56.048 -0.354 0.000 1.352 67 H CB 0.389 30.052 29.762 -0.166 0.000 1.423 67 H HN 0.665 nan 8.280 nan 0.000 0.464 68 W N 5.238 126.352 121.300 -0.310 0.000 2.253 68 W HA 0.066 4.726 4.660 -0.000 0.000 0.322 68 W C 1.068 177.342 176.519 -0.410 0.000 1.342 68 W CA -0.706 56.394 57.345 -0.409 0.000 1.218 68 W CB 0.442 29.476 29.460 -0.710 0.000 1.205 68 W HN 0.587 nan 8.180 nan 0.000 0.551 69 N N 1.984 120.761 118.700 0.128 0.000 2.336 69 N HA 0.027 4.767 4.740 -0.000 0.000 0.189 69 N C 0.484 176.125 175.510 0.219 0.000 1.113 69 N CA 0.324 53.503 53.050 0.215 0.000 0.858 69 N CB -0.082 38.590 38.487 0.307 0.000 0.970 69 N HN 0.472 nan 8.380 nan 0.000 0.471 70 F N -1.717 118.321 119.950 0.146 0.000 2.781 70 F HA 0.516 5.043 4.527 -0.000 0.000 0.322 70 F C 0.315 176.139 175.800 0.041 0.000 1.108 70 F CA -0.813 57.236 58.000 0.083 0.000 1.179 70 F CB -0.192 38.853 39.000 0.075 0.000 1.072 70 F HN -0.145 nan 8.300 nan 0.000 0.545 71 S N -1.082 114.462 115.700 -0.260 0.000 2.643 71 S HA 0.359 4.829 4.470 -0.000 0.000 0.270 71 S C -0.043 174.456 174.600 -0.168 0.000 1.166 71 S CA -0.728 57.362 58.200 -0.184 0.000 0.815 71 S CB 1.392 64.427 63.200 -0.275 0.000 1.139 71 S HN 0.055 nan 8.310 nan 0.000 0.472 72 E N 0.896 121.027 120.200 -0.115 0.000 2.476 72 E HA 0.175 4.525 4.350 -0.000 0.000 0.191 72 E C 0.512 177.055 176.600 -0.095 0.000 1.064 72 E CA 0.110 56.449 56.400 -0.101 0.000 0.866 72 E CB 0.373 30.037 29.700 -0.060 0.000 0.952 72 E HN 0.503 nan 8.360 nan 0.000 0.492 73 S N 0.158 115.809 115.700 -0.081 0.000 2.617 73 S HA 0.338 4.807 4.470 -0.000 0.000 0.269 73 S C -0.017 174.662 174.600 0.132 0.000 1.292 73 S CA -0.147 58.062 58.200 0.015 0.000 1.010 73 S CB 1.008 64.184 63.200 -0.041 0.000 0.944 73 S HN -0.051 nan 8.310 nan 0.000 0.536 74 T N 2.608 117.240 114.554 0.130 0.000 2.912 74 T HA 0.570 4.920 4.350 -0.000 0.000 0.299 74 T C -1.162 173.615 174.700 0.129 0.000 1.052 74 T CA -0.603 61.524 62.100 0.046 0.000 0.996 74 T CB 1.697 70.546 68.868 -0.032 0.000 1.070 74 T HN 0.514 nan 8.240 nan 0.000 0.465 75 S N 1.313 117.052 115.700 0.066 0.000 2.536 75 S HA 0.826 5.296 4.470 -0.000 0.000 0.298 75 S C -0.385 174.200 174.600 -0.025 0.000 1.083 75 S CA -0.829 57.417 58.200 0.078 0.000 0.995 75 S CB 1.640 64.971 63.200 0.218 0.000 1.058 75 S HN 0.760 nan 8.310 nan 0.000 0.488 76 V N 0.006 119.868 119.914 -0.087 0.000 2.823 76 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 76 V C -1.457 174.490 176.094 -0.244 0.000 1.072 76 V CA -0.839 61.409 62.300 -0.086 0.000 0.937 76 V CB 1.166 32.954 31.823 -0.059 0.000 1.013 76 V HN 0.748 nan 8.190 nan 0.000 0.430 77 F N 2.274 121.994 119.950 -0.384 0.000 2.551 77 F HA 0.842 5.369 4.527 -0.000 0.000 0.316 77 F C -0.134 175.453 175.800 -0.357 0.000 1.089 77 F CA -0.892 56.880 58.000 -0.379 0.000 0.915 77 F CB 2.386 40.890 39.000 -0.828 0.000 1.186 77 F HN 0.588 nan 8.300 nan 0.000 0.456 78 V N 1.937 121.807 119.914 -0.073 0.000 2.841 78 V HA 0.980 5.100 4.120 -0.000 0.000 0.310 78 V C -0.605 175.295 176.094 -0.323 0.000 1.090 78 V CA 0.001 62.163 62.300 -0.229 0.000 0.930 78 V CB 1.777 33.510 31.823 -0.151 0.000 1.014 78 V HN 0.970 nan 8.190 nan 0.000 0.425 79 G N 3.995 112.356 108.800 -0.731 0.000 2.427 79 G HA2 0.504 4.464 3.960 -0.000 0.000 0.306 79 G HA3 0.504 4.464 3.960 -0.000 0.000 0.306 79 G C -1.861 172.629 174.900 -0.684 0.000 1.280 79 G CA -0.386 44.359 45.100 -0.591 0.000 0.837 79 G HN 0.804 nan 8.290 nan 0.000 0.482 80 Q N -1.218 118.438 119.800 -0.240 0.000 2.372 80 Q HA 0.534 4.874 4.340 -0.000 0.000 0.273 80 Q C -1.244 174.731 176.000 -0.041 0.000 1.078 80 Q CA -0.734 54.954 55.803 -0.192 0.000 0.806 80 Q CB 2.524 31.013 28.738 -0.414 0.000 1.332 80 Q HN 0.786 nan 8.270 nan 0.000 0.435 81 c N 4.884 123.467 118.600 -0.028 0.000 2.325 81 c HA 0.658 5.228 4.570 -0.000 0.000 0.347 81 c C -1.065 172.879 174.090 -0.243 0.000 1.263 81 c CA -0.352 55.964 56.329 -0.022 0.000 1.806 81 c CB -1.088 41.423 42.510 0.002 0.000 2.405 81 c HN 0.707 nan 8.230 nan 0.000 0.537 82 F N 4.354 124.388 119.950 0.140 0.000 2.492 82 F HA 0.663 5.189 4.527 -0.000 0.000 0.327 82 F C 0.152 176.018 175.800 0.111 0.000 1.079 82 F CA -0.599 57.467 58.000 0.110 0.000 0.967 82 F CB 1.795 40.855 39.000 0.100 0.000 1.169 82 F HN 0.281 nan 8.300 nan 0.000 0.472 83 V N 2.001 122.082 119.914 0.279 0.000 2.531 83 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 83 V C -0.655 175.534 176.094 0.157 0.000 1.034 83 V CA -0.935 61.476 62.300 0.185 0.000 0.865 83 V CB 1.481 33.381 31.823 0.128 0.000 0.995 83 V HN 0.752 nan 8.190 nan 0.000 0.424 84 D N 4.075 124.549 120.400 0.124 0.000 2.451 84 D HA 0.246 4.886 4.640 -0.000 0.000 0.259 84 D C 1.071 177.410 176.300 0.066 0.000 1.201 84 D CA -0.644 53.408 54.000 0.087 0.000 1.028 84 D CB 0.877 41.718 40.800 0.069 0.000 1.095 84 D HN 0.260 nan 8.370 nan 0.000 0.539 85 R N -0.820 119.710 120.500 0.050 0.000 2.127 85 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 85 R C 1.850 178.171 176.300 0.035 0.000 1.134 85 R CA 1.582 57.705 56.100 0.039 0.000 0.975 85 R CB -0.345 29.973 30.300 0.030 0.000 0.865 85 R HN 0.654 nan 8.270 nan 0.000 0.447 86 S N -1.177 114.544 115.700 0.035 0.000 2.603 86 S HA 0.103 4.573 4.470 -0.000 0.000 0.220 86 S C 1.298 175.917 174.600 0.032 0.000 0.967 86 S CA 0.449 58.667 58.200 0.029 0.000 0.920 86 S CB 0.723 63.938 63.200 0.026 0.000 0.773 86 S HN 0.502 nan 8.310 nan 0.000 0.529 87 G N 1.138 109.964 108.800 0.043 0.000 2.175 87 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 87 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 87 G C -0.070 174.862 174.900 0.054 0.000 0.982 87 G CA 0.173 45.300 45.100 0.044 0.000 0.641 87 G HN 0.733 nan 8.290 nan 0.000 0.527 88 K N 1.218 121.656 120.400 0.063 0.000 2.339 88 K HA 0.431 4.751 4.320 -0.000 0.000 0.286 88 K C 0.057 176.734 176.600 0.128 0.000 1.050 88 K CA -0.223 56.111 56.287 0.078 0.000 0.956 88 K CB 0.281 32.825 32.500 0.073 0.000 0.990 88 K HN 0.404 nan 8.250 nan 0.000 0.475 89 E N 2.428 122.722 120.200 0.158 0.000 2.216 89 E HA 0.281 4.630 4.350 -0.000 0.000 0.279 89 E C -1.126 175.669 176.600 0.325 0.000 0.997 89 E CA -0.853 55.696 56.400 0.249 0.000 0.817 89 E CB 1.994 31.877 29.700 0.304 0.000 1.096 89 E HN 0.221 nan 8.360 nan 0.000 0.393 90 V N 4.120 124.239 119.914 0.341 0.000 2.638 90 V HA 0.273 4.393 4.120 -0.000 0.000 0.306 90 V C -0.586 175.727 176.094 0.364 0.000 1.052 90 V CA -0.816 61.699 62.300 0.359 0.000 0.885 90 V CB 1.453 33.456 31.823 0.301 0.000 0.999 90 V HN 0.548 nan 8.190 nan 0.000 0.424 91 L N 5.207 126.626 121.223 0.327 0.000 2.257 91 L HA 0.526 4.866 4.340 -0.000 0.000 0.290 91 L C 0.033 177.173 176.870 0.449 0.000 1.044 91 L CA -0.600 54.429 54.840 0.315 0.000 0.810 91 L CB 0.822 42.926 42.059 0.075 0.000 1.193 91 L HN 0.456 nan 8.230 nan 0.000 0.425 92 K N 3.315 123.978 120.400 0.438 0.000 2.253 92 K HA 0.405 4.725 4.320 -0.000 0.000 0.277 92 K C 0.084 176.871 176.600 0.313 0.000 1.053 92 K CA -0.228 56.285 56.287 0.376 0.000 0.892 92 K CB 1.647 34.378 32.500 0.386 0.000 1.102 92 K HN 0.679 nan 8.250 nan 0.000 0.469 93 T N 0.051 114.817 114.554 0.354 0.000 2.907 93 T HA 0.605 4.955 4.350 -0.000 0.000 0.292 93 T C -0.388 174.459 174.700 0.245 0.000 1.043 93 T CA -0.926 61.370 62.100 0.327 0.000 1.003 93 T CB 2.091 71.325 68.868 0.610 0.000 1.084 93 T HN 0.321 nan 8.240 nan 0.000 0.483 94 K N 1.263 121.737 120.400 0.124 0.000 2.328 94 K HA 0.694 5.014 4.320 -0.000 0.000 0.246 94 K C -0.926 175.664 176.600 -0.016 0.000 0.955 94 K CA -0.964 55.305 56.287 -0.030 0.000 0.817 94 K CB 2.064 34.497 32.500 -0.112 0.000 1.208 94 K HN 0.818 nan 8.250 nan 0.000 0.432 95 W N 1.910 123.083 121.300 -0.211 0.000 3.029 95 W HA 0.622 5.282 4.660 0.000 0.000 0.339 95 W C -1.903 174.439 176.519 -0.295 0.000 1.198 95 W CA -1.054 56.024 57.345 -0.445 0.000 1.148 95 W CB 0.503 29.369 29.460 -0.990 0.000 1.451 95 W HN 0.300 nan 8.180 nan 0.000 0.564 96 L N 1.931 123.240 121.223 0.143 0.000 2.386 96 L HA 0.374 4.714 4.340 -0.000 0.000 0.271 96 L C -0.203 176.809 176.870 0.237 0.000 0.993 96 L CA -0.719 54.226 54.840 0.175 0.000 0.819 96 L CB 2.350 44.423 42.059 0.023 0.000 1.294 96 L HN 0.507 nan 8.230 nan 0.000 0.414 97 Q N 3.065 123.051 119.800 0.309 0.000 2.333 97 Q HA 0.418 4.757 4.340 -0.000 0.000 0.265 97 Q C -0.886 175.165 176.000 0.085 0.000 0.989 97 Q CA -0.930 54.959 55.803 0.144 0.000 0.842 97 Q CB 1.924 30.701 28.738 0.064 0.000 1.262 97 Q HN 0.445 nan 8.270 nan 0.000 0.451 98 R N 4.227 124.758 120.500 0.052 0.000 2.265 98 R HA 0.342 4.682 4.340 -0.000 0.000 0.319 98 R C -1.157 175.139 176.300 -0.006 0.000 1.006 98 R CA -0.274 55.834 56.100 0.014 0.000 0.880 98 R CB 0.509 30.812 30.300 0.006 0.000 1.077 98 R HN 0.508 nan 8.270 nan 0.000 0.454 99 L N 3.127 124.329 121.223 -0.036 0.000 2.343 99 L HA 0.580 4.920 4.340 -0.000 0.000 0.275 99 L C 0.252 177.087 176.870 -0.059 0.000 1.056 99 L CA -0.846 53.960 54.840 -0.058 0.000 0.804 99 L CB 1.152 43.164 42.059 -0.079 0.000 1.203 99 L HN 0.834 nan 8.230 nan 0.000 0.440 100 A N 2.822 125.608 122.820 -0.057 0.000 2.362 100 A HA 0.549 4.869 4.320 -0.000 0.000 0.276 100 A C 0.018 177.568 177.584 -0.058 0.000 1.153 100 A CA -0.357 51.650 52.037 -0.050 0.000 0.813 100 A CB 0.381 19.356 19.000 -0.043 0.000 1.081 100 A HN 0.581 nan 8.150 nan 0.000 0.507 101 V N -0.020 119.861 119.914 -0.056 0.000 3.103 101 V HA 0.531 4.651 4.120 -0.000 0.000 0.318 101 V C 0.296 176.369 176.094 -0.034 0.000 1.114 101 V CA -0.620 61.645 62.300 -0.058 0.000 1.020 101 V CB 1.645 33.416 31.823 -0.086 0.000 1.085 101 V HN 0.714 nan 8.190 nan 0.000 0.446 102 D N 0.403 120.787 120.400 -0.026 0.000 2.194 102 D HA 0.126 4.766 4.640 -0.000 0.000 0.204 102 D C 0.088 176.386 176.300 -0.004 0.000 0.964 102 D CA 1.734 55.727 54.000 -0.012 0.000 0.846 102 D CB 0.349 41.145 40.800 -0.007 0.000 0.962 102 D HN 0.881 nan 8.370 nan 0.000 0.490 103 D N -1.582 118.818 120.400 -0.000 0.000 2.661 103 D HA 0.177 4.816 4.640 -0.000 0.000 0.228 103 D C 0.640 176.949 176.300 0.016 0.000 1.210 103 D CA -0.688 53.319 54.000 0.011 0.000 0.826 103 D CB 1.695 42.507 40.800 0.020 0.000 1.542 103 D HN -0.205 nan 8.370 nan 0.000 0.447 104 I N 1.626 122.208 120.570 0.020 0.000 2.315 104 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 104 I C 1.676 177.826 176.117 0.054 0.000 1.125 104 I CA 1.916 63.233 61.300 0.029 0.000 1.392 104 I CB 0.045 38.060 38.000 0.025 0.000 1.065 104 I HN 0.505 nan 8.210 nan 0.000 0.424 105 S N -0.431 115.307 115.700 0.063 0.000 2.442 105 S HA -0.162 4.308 4.470 -0.000 0.000 0.236 105 S C 1.341 176.045 174.600 0.174 0.000 1.007 105 S CA 1.195 59.456 58.200 0.101 0.000 0.965 105 S CB -0.405 62.844 63.200 0.081 0.000 0.773 105 S HN 0.502 nan 8.310 nan 0.000 0.504 106 D N 1.158 121.623 120.400 0.109 0.000 2.328 106 D HA 0.102 4.742 4.640 -0.000 0.000 0.221 106 D C 0.969 177.220 176.300 -0.082 0.000 1.072 106 D CA 0.312 54.344 54.000 0.052 0.000 0.850 106 D CB -0.150 40.630 40.800 -0.033 0.000 0.922 106 D HN 0.495 nan 8.370 nan 0.000 0.516 107 D N 0.987 121.407 120.400 0.033 0.000 2.182 107 D HA -0.174 4.466 4.640 -0.000 0.000 0.201 107 D C 2.150 178.427 176.300 -0.038 0.000 0.986 107 D CA 0.928 54.923 54.000 -0.009 0.000 0.847 107 D CB -0.096 40.732 40.800 0.047 0.000 0.942 107 D HN 0.354 nan 8.370 nan 0.000 0.467 108 W N 0.636 121.934 121.300 -0.003 0.000 2.341 108 W HA -0.148 4.512 4.660 -0.000 0.000 0.283 108 W C 1.526 178.043 176.519 -0.003 0.000 1.215 108 W CA 0.195 57.537 57.345 -0.004 0.000 1.211 108 W CB -1.113 28.344 29.460 -0.005 0.000 1.131 108 W HN 0.075 nan 8.180 nan 0.000 0.552 109 I N 1.551 121.429 120.570 -1.154 0.000 3.578 109 I HA 0.033 4.203 4.170 -0.000 0.000 0.295 109 I C 2.294 178.120 176.117 -0.484 0.000 1.280 109 I CA 0.862 61.458 61.300 -1.174 0.000 1.347 109 I CB -0.237 36.879 38.000 -1.473 0.000 1.051 109 I HN -0.019 nan 8.210 nan 0.000 0.460 110 A N -0.414 122.222 122.820 -0.307 0.000 2.275 110 A HA 0.189 4.509 4.320 -0.000 0.000 0.212 110 A C 0.606 178.134 177.584 -0.094 0.000 1.201 110 A CA 0.319 52.248 52.037 -0.179 0.000 0.843 110 A CB -0.216 18.699 19.000 -0.141 0.000 0.873 110 A HN 0.293 nan 8.150 nan 0.000 0.492 111 T N 1.083 115.595 114.554 -0.070 0.000 2.864 111 T HA 0.421 4.771 4.350 -0.000 0.000 0.299 111 T C -0.256 174.445 174.700 0.001 0.000 1.011 111 T CA -0.503 61.587 62.100 -0.018 0.000 0.975 111 T CB 1.102 69.964 68.868 -0.009 0.000 0.962 111 T HN 0.386 nan 8.240 nan 0.000 0.448 112 R N 1.351 121.884 120.500 0.055 0.000 2.500 112 R HA 0.746 5.086 4.340 -0.000 0.000 0.275 112 R C -0.524 175.798 176.300 0.036 0.000 1.051 112 R CA -0.762 55.392 56.100 0.090 0.000 1.088 112 R CB 1.389 31.832 30.300 0.238 0.000 1.063 112 R HN 0.375 nan 8.270 nan 0.000 0.511 113 V N 0.967 120.757 119.914 -0.207 0.000 2.823 113 V HA 0.896 5.016 4.120 -0.000 0.000 0.312 113 V C -0.330 175.088 176.094 -1.127 0.000 1.072 113 V CA -0.071 61.897 62.300 -0.553 0.000 0.937 113 V CB 1.857 33.489 31.823 -0.319 0.000 1.013 113 V HN 0.949 nan 8.190 nan 0.000 0.430 114 G N 4.375 112.060 108.800 -1.858 0.000 2.570 114 G HA2 0.483 4.443 3.960 -0.000 0.000 0.310 114 G HA3 0.483 4.443 3.960 -0.000 0.000 0.310 114 G C -1.584 172.537 174.900 -1.298 0.000 1.266 114 G CA -0.337 43.764 45.100 -1.665 0.000 0.825 114 G HN 1.111 nan 8.290 nan 0.000 0.483 115 N N -0.665 117.693 118.700 -0.569 0.000 2.357 115 N HA 0.549 5.289 4.740 -0.000 0.000 0.284 115 N C -1.530 174.176 175.510 0.327 0.000 1.236 115 N CA -0.756 52.245 53.050 -0.082 0.000 0.774 115 N CB 2.364 40.828 38.487 -0.037 0.000 1.534 115 N HN 0.579 nan 8.380 nan 0.000 0.478 116 N N -0.621 118.320 118.700 0.403 0.000 2.367 116 N HA 0.289 5.029 4.740 -0.000 0.000 0.278 116 N C -2.278 173.395 175.510 0.272 0.000 1.117 116 N CA -0.598 52.645 53.050 0.322 0.000 0.867 116 N CB 1.938 40.635 38.487 0.349 0.000 1.649 116 N HN 0.449 nan 8.380 nan 0.000 0.479 117 D N 1.087 121.561 120.400 0.123 0.000 2.217 117 D HA 0.408 5.048 4.640 -0.000 0.000 0.243 117 D C -1.006 175.347 176.300 0.087 0.000 1.054 117 D CA 0.069 54.188 54.000 0.199 0.000 0.838 117 D CB 1.099 41.996 40.800 0.162 0.000 1.162 117 D HN 0.230 nan 8.370 nan 0.000 0.472 118 F N 0.461 120.549 119.950 0.230 0.000 2.480 118 F HA 0.497 5.024 4.527 -0.000 0.000 0.329 118 F C 1.036 177.036 175.800 0.334 0.000 1.091 118 F CA -0.645 57.503 58.000 0.247 0.000 0.972 118 F CB 2.034 41.133 39.000 0.166 0.000 1.150 118 F HN 0.107 nan 8.300 nan 0.000 0.467 119 T N -0.878 113.999 114.554 0.539 0.000 2.901 119 T HA 0.539 4.889 4.350 -0.000 0.000 0.293 119 T C -0.465 174.442 174.700 0.345 0.000 1.084 119 T CA -1.309 61.069 62.100 0.463 0.000 1.008 119 T CB 1.575 70.584 68.868 0.235 0.000 1.170 119 T HN 0.481 nan 8.240 nan 0.000 0.509 120 R N 1.544 122.029 120.500 -0.025 0.000 2.537 120 R HA 0.187 4.527 4.340 -0.000 0.000 0.280 120 R C 0.847 177.029 176.300 -0.196 0.000 1.058 120 R CA -0.321 55.517 56.100 -0.436 0.000 1.057 120 R CB 0.500 30.459 30.300 -0.569 0.000 0.973 120 R HN 0.659 nan 8.270 nan 0.000 0.438 121 Q N 0.000 119.673 119.800 -0.211 0.000 2.315 121 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 121 Q CA 0.000 55.727 55.803 -0.126 0.000 1.022 121 Q CB 0.000 28.670 28.738 -0.114 0.000 1.108 121 Q HN 0.000 nan 8.270 nan 0.000 0.481