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 9wga_1_B DATA FIRST_RESID 2 DATA SEQUENCE RcGEQGSNME cPNNLccSQY GYcGMGGDYc GKGcQNGAcW TSKRcGSQAG DATA SEQUENCE GATcPNNHcc SQYGHcGFGA EYcGAGcQGG PcRADIKcGS QSGGKLcPNN DATA SEQUENCE LccSQWGFcG LGSEFcGGGc QSGAcSTDKP cGKDAGGRVc TNNYccSKWG DATA SEQUENCE ScGIGPGYcG AGcQSGGcDA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.254 176.300 -0.077 0.000 0.893 2 R CA 0.000 56.035 56.100 -0.108 0.000 0.921 2 R CB 0.000 30.209 30.300 -0.151 0.000 0.687 3 c N -1.079 117.465 118.600 -0.094 0.000 2.719 3 c HA 0.981 5.551 4.570 -0.000 0.000 0.327 3 c C 1.072 175.117 174.090 -0.074 0.000 1.238 3 c CA 0.427 56.719 56.329 -0.061 0.000 1.727 3 c CB 1.130 43.623 42.510 -0.029 0.000 2.256 3 c HN 1.277 nan 8.230 nan 0.000 0.489 4 G N 0.894 109.659 108.800 -0.058 0.000 2.562 4 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.250 4 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.250 4 G C 0.633 175.497 174.900 -0.059 0.000 1.269 4 G CA 1.019 46.084 45.100 -0.060 0.000 0.919 4 G HN 1.441 nan 8.290 nan 0.000 0.574 5 E N -0.228 119.937 120.200 -0.058 0.000 2.097 5 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 5 E C 2.180 178.748 176.600 -0.052 0.000 1.000 5 E CA 2.120 58.491 56.400 -0.049 0.000 0.804 5 E CB -0.203 29.469 29.700 -0.046 0.000 0.740 5 E HN 0.525 nan 8.360 nan 0.000 0.454 6 Q N -0.501 119.256 119.800 -0.071 0.000 2.482 6 Q HA 0.130 4.470 4.340 -0.000 0.000 0.209 6 Q C 0.907 176.858 176.000 -0.082 0.000 0.961 6 Q CA 0.977 56.732 55.803 -0.081 0.000 0.945 6 Q CB 0.776 29.439 28.738 -0.126 0.000 1.012 6 Q HN 0.341 nan 8.270 nan 0.000 0.515 7 G N -1.611 107.147 108.800 -0.069 0.000 4.424 7 G HA2 0.234 4.194 3.960 -0.000 0.000 0.287 7 G HA3 0.234 4.194 3.960 -0.000 0.000 0.287 7 G C -0.246 174.630 174.900 -0.040 0.000 1.023 7 G CA -0.248 44.817 45.100 -0.057 0.000 0.790 7 G HN -0.004 nan 8.290 nan 0.000 0.468 8 S N 0.104 115.783 115.700 -0.036 0.000 3.748 8 S HA -0.214 4.256 4.470 -0.000 0.000 0.329 8 S C 1.008 175.590 174.600 -0.029 0.000 1.104 8 S CA 0.868 59.051 58.200 -0.028 0.000 0.954 8 S CB -1.931 61.256 63.200 -0.022 0.000 0.910 8 S HN 0.962 nan 8.310 nan 0.000 0.494 9 N N -1.935 116.744 118.700 -0.036 0.000 2.714 9 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 9 N C 0.056 175.543 175.510 -0.038 0.000 1.117 9 N CA 0.956 53.983 53.050 -0.038 0.000 0.719 9 N CB -0.700 37.767 38.487 -0.033 0.000 1.081 9 N HN 0.558 nan 8.380 nan 0.000 0.557 10 M N 1.224 120.802 119.600 -0.036 0.000 2.232 10 M HA 0.144 4.623 4.480 -0.000 0.000 0.321 10 M C 0.239 176.518 176.300 -0.035 0.000 1.101 10 M CA 0.982 56.263 55.300 -0.032 0.000 1.181 10 M CB 0.571 33.154 32.600 -0.028 0.000 1.432 10 M HN 0.030 nan 8.290 nan 0.000 0.457 11 E N 0.810 120.992 120.200 -0.031 0.000 2.238 11 E HA 0.374 4.723 4.350 -0.000 0.000 0.267 11 E C -1.284 175.305 176.600 -0.019 0.000 0.887 11 E CA -0.928 55.452 56.400 -0.033 0.000 0.769 11 E CB 1.386 31.058 29.700 -0.048 0.000 1.187 11 E HN 0.627 nan 8.360 nan 0.000 0.416 12 c N 3.473 122.064 118.600 -0.015 0.000 2.644 12 c HA 0.272 4.841 4.570 -0.000 0.000 0.417 12 c C -1.775 172.314 174.090 -0.001 0.000 1.304 12 c CA -1.140 55.186 56.329 -0.005 0.000 2.035 12 c CB -0.959 41.548 42.510 -0.004 0.000 2.673 12 c HN 0.580 nan 8.230 nan 0.000 0.602 13 P HA 0.203 nan 4.420 nan 0.000 0.274 13 P C -0.211 177.101 177.300 0.020 0.000 1.246 13 P CA -0.193 62.914 63.100 0.011 0.000 0.795 13 P CB 0.110 31.815 31.700 0.007 0.000 1.006 14 N N 0.740 119.460 118.700 0.034 0.000 2.708 14 N HA -0.262 4.478 4.740 -0.000 0.000 0.251 14 N C -0.364 175.187 175.510 0.068 0.000 1.017 14 N CA 0.502 53.581 53.050 0.047 0.000 0.742 14 N CB -1.547 36.956 38.487 0.027 0.000 0.943 14 N HN 0.489 nan 8.380 nan 0.000 0.539 15 N N -2.301 116.454 118.700 0.093 0.000 2.800 15 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 15 N C -0.478 175.077 175.510 0.074 0.000 1.078 15 N CA 0.961 54.085 53.050 0.124 0.000 0.804 15 N CB -0.942 37.665 38.487 0.201 0.000 1.135 15 N HN 0.476 nan 8.380 nan 0.000 0.565 16 L N 1.005 122.245 121.223 0.029 0.000 2.456 16 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 16 L C 1.144 178.013 176.870 -0.002 0.000 1.189 16 L CA -0.070 54.764 54.840 -0.011 0.000 0.846 16 L CB 0.455 42.481 42.059 -0.053 0.000 1.111 16 L HN 0.111 nan 8.230 nan 0.000 0.475 17 c N 2.041 120.635 118.600 -0.010 0.000 2.601 17 c HA 0.147 4.716 4.570 -0.000 0.000 0.409 17 c C 0.691 174.815 174.090 0.058 0.000 1.293 17 c CA -0.935 55.400 56.329 0.010 0.000 2.101 17 c CB 0.384 42.886 42.510 -0.013 0.000 2.639 17 c HN 0.832 nan 8.230 nan 0.000 0.592 18 c N 4.793 123.418 118.600 0.042 0.000 2.285 18 c HA 0.549 5.119 4.570 -0.000 0.000 0.335 18 c C 0.985 175.105 174.090 0.051 0.000 1.267 18 c CA -0.287 56.079 56.329 0.061 0.000 1.762 18 c CB -1.133 41.377 42.510 -0.001 0.000 2.365 18 c HN 1.087 nan 8.230 nan 0.000 0.527 19 S N 4.589 120.364 115.700 0.126 0.000 2.617 19 S HA 0.116 4.586 4.470 -0.000 0.000 0.259 19 S C 1.128 175.641 174.600 -0.146 0.000 1.301 19 S CA -0.042 58.132 58.200 -0.043 0.000 0.984 19 S CB 0.521 63.655 63.200 -0.111 0.000 0.954 19 S HN 0.889 nan 8.310 nan 0.000 0.572 20 Q N -0.401 119.208 119.800 -0.319 0.000 2.364 20 Q HA -0.144 4.196 4.340 -0.000 0.000 0.209 20 Q C 1.009 176.736 176.000 -0.455 0.000 0.977 20 Q CA 1.534 57.087 55.803 -0.418 0.000 0.885 20 Q CB -0.787 27.608 28.738 -0.571 0.000 0.941 20 Q HN 0.900 nan 8.270 nan 0.000 0.464 21 Y N 0.182 120.468 120.300 -0.023 0.000 2.500 21 Y HA 0.280 4.830 4.550 -0.000 0.000 0.270 21 Y C 1.395 177.163 175.900 -0.220 0.000 1.134 21 Y CA -0.007 58.087 58.100 -0.010 0.000 1.293 21 Y CB 0.891 39.465 38.460 0.191 0.000 1.063 21 Y HN 0.315 nan 8.280 nan 0.000 0.534 22 G N -0.628 108.088 108.800 -0.140 0.000 2.135 22 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.183 22 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.183 22 G C -0.707 173.898 174.900 -0.491 0.000 1.004 22 G CA -0.615 44.285 45.100 -0.332 0.000 0.677 22 G HN 0.279 nan 8.290 nan 0.000 0.512 23 Y N -0.861 119.517 120.300 0.131 0.000 2.524 23 Y HA 0.673 5.223 4.550 -0.000 0.000 0.344 23 Y C 0.858 176.910 175.900 0.254 0.000 1.012 23 Y CA -1.285 56.927 58.100 0.187 0.000 1.068 23 Y CB 1.405 40.013 38.460 0.246 0.000 1.249 23 Y HN 0.221 nan 8.280 nan 0.000 0.468 24 c N 1.753 120.539 118.600 0.310 0.000 2.350 24 c HA 0.925 5.494 4.570 -0.000 0.000 0.348 24 c C 0.845 174.782 174.090 -0.254 0.000 1.260 24 c CA -0.061 56.318 56.329 0.083 0.000 1.966 24 c CB -0.076 42.446 42.510 0.019 0.000 2.380 24 c HN 1.055 nan 8.230 nan 0.000 0.535 25 G N 2.303 110.726 108.800 -0.630 0.000 2.428 25 G HA2 0.606 4.565 3.960 -0.000 0.000 0.305 25 G HA3 0.606 4.565 3.960 -0.000 0.000 0.305 25 G C -1.962 172.553 174.900 -0.641 0.000 1.260 25 G CA -0.396 43.991 45.100 -1.188 0.000 0.853 25 G HN 0.525 nan 8.290 nan 0.000 0.480 26 M N -0.131 119.161 119.600 -0.513 0.000 2.371 26 M HA 0.728 5.208 4.480 -0.000 0.000 0.287 26 M C -0.126 176.193 176.300 0.032 0.000 1.149 26 M CA 0.623 55.852 55.300 -0.118 0.000 0.929 26 M CB 1.531 34.094 32.600 -0.061 0.000 1.683 26 M HN 2.501 nan 8.290 nan 0.000 0.470 27 G N 1.892 110.732 108.800 0.066 0.000 2.343 27 G HA2 0.274 4.234 3.960 -0.000 0.000 0.465 27 G HA3 0.274 4.234 3.960 -0.000 0.000 0.465 27 G C 0.191 174.957 174.900 -0.223 0.000 1.282 27 G CA -0.157 45.009 45.100 0.110 0.000 0.996 27 G HN 1.264 nan 8.290 nan 0.000 0.521 28 G N -0.661 108.055 108.800 -0.141 0.000 2.442 28 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.219 28 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.219 28 G C 1.184 175.924 174.900 -0.267 0.000 1.141 28 G CA 2.043 46.957 45.100 -0.310 0.000 0.763 28 G HN 0.658 nan 8.290 nan 0.000 0.554 29 D N -0.424 119.892 120.400 -0.140 0.000 2.178 29 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 29 D C 1.869 177.927 176.300 -0.402 0.000 0.980 29 D CA 0.947 54.801 54.000 -0.244 0.000 0.842 29 D CB -0.104 40.526 40.800 -0.283 0.000 0.948 29 D HN 0.512 nan 8.370 nan 0.000 0.472 30 Y N -0.786 119.395 120.300 -0.198 0.000 2.464 30 Y HA 0.128 4.678 4.550 -0.001 0.000 0.288 30 Y C 2.408 178.124 175.900 -0.307 0.000 1.133 30 Y CA 0.113 58.102 58.100 -0.185 0.000 1.223 30 Y CB -0.219 38.172 38.460 -0.116 0.000 1.187 30 Y HN -0.033 nan 8.280 nan 0.000 0.539 31 c N 0.109 118.480 118.600 -0.381 0.000 2.594 31 c HA 0.345 4.915 4.570 -0.000 0.000 0.265 31 c C 1.991 175.563 174.090 -0.865 0.000 1.351 31 c CA 0.165 56.064 56.329 -0.718 0.000 1.744 31 c CB -1.429 40.412 42.510 -1.115 0.000 1.890 31 c HN 0.565 nan 8.230 nan 0.000 0.551 32 G N 1.021 109.367 108.800 -0.756 0.000 2.481 32 G HA2 0.308 4.268 3.960 -0.000 0.000 0.251 32 G HA3 0.308 4.268 3.960 -0.000 0.000 0.251 32 G C -0.368 174.444 174.900 -0.146 0.000 1.492 32 G CA -0.496 44.402 45.100 -0.335 0.000 1.060 32 G HN 0.602 nan 8.290 nan 0.000 0.553 33 K N -0.389 119.973 120.400 -0.062 0.000 2.504 33 K HA 0.378 4.698 4.320 -0.000 0.000 0.278 33 K C 0.931 177.463 176.600 -0.112 0.000 1.025 33 K CA 0.683 56.939 56.287 -0.053 0.000 1.093 33 K CB 0.037 32.518 32.500 -0.032 0.000 0.873 33 K HN 1.458 nan 8.250 nan 0.000 0.483 34 G N 1.384 110.126 108.800 -0.098 0.000 2.176 34 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.253 34 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.253 34 G C 0.383 175.201 174.900 -0.137 0.000 0.979 34 G CA -0.169 44.850 45.100 -0.135 0.000 0.641 34 G HN 0.980 nan 8.290 nan 0.000 0.530 35 c N 0.885 119.414 118.600 -0.118 0.000 2.563 35 c HA 0.425 4.994 4.570 -0.000 0.000 0.411 35 c C 1.948 175.996 174.090 -0.070 0.000 1.386 35 c CA 1.191 57.460 56.329 -0.099 0.000 1.703 35 c CB 0.228 42.673 42.510 -0.107 0.000 2.596 35 c HN 0.640 nan 8.230 nan 0.000 0.605 36 Q N 3.370 123.132 119.800 -0.063 0.000 2.396 36 Q HA 0.197 4.537 4.340 -0.000 0.000 0.220 36 Q C 0.421 176.393 176.000 -0.048 0.000 0.900 36 Q CA 0.498 56.268 55.803 -0.056 0.000 0.925 36 Q CB 0.149 28.849 28.738 -0.063 0.000 1.065 36 Q HN 0.969 nan 8.270 nan 0.000 0.535 37 N N -1.804 116.871 118.700 -0.043 0.000 3.355 37 N HA 0.359 5.098 4.740 -0.000 0.000 0.238 37 N C -0.261 175.229 175.510 -0.034 0.000 1.466 37 N CA -0.236 52.782 53.050 -0.054 0.000 0.882 37 N CB 1.017 39.458 38.487 -0.077 0.000 1.406 37 N HN 0.076 nan 8.380 nan 0.000 0.500 38 G N -0.197 108.571 108.800 -0.053 0.000 2.584 38 G HA2 0.088 4.047 3.960 -0.000 0.000 0.229 38 G HA3 0.088 4.047 3.960 -0.000 0.000 0.229 38 G C 0.102 175.086 174.900 0.140 0.000 1.320 38 G CA 0.151 45.265 45.100 0.023 0.000 0.891 38 G HN 1.442 nan 8.290 nan 0.000 0.573 39 A N -0.454 122.452 122.820 0.143 0.000 2.711 39 A HA 0.449 4.768 4.320 -0.000 0.000 0.242 39 A C 1.236 178.909 177.584 0.149 0.000 1.607 39 A CA 1.006 53.135 52.037 0.153 0.000 1.370 39 A CB -1.483 17.608 19.000 0.151 0.000 0.934 39 A HN 1.587 nan 8.150 nan 0.000 0.628 40 c N -0.350 118.314 118.600 0.107 0.000 2.657 40 c HA -0.005 4.565 4.570 -0.000 0.000 0.420 40 c C 1.509 175.754 174.090 0.258 0.000 1.323 40 c CA -0.467 55.911 56.329 0.082 0.000 1.894 40 c CB -0.804 41.733 42.510 0.045 0.000 2.681 40 c HN 0.832 nan 8.230 nan 0.000 0.613 41 W N 1.408 122.721 121.300 0.021 0.000 2.355 41 W HA -0.012 4.647 4.660 -0.001 0.000 0.309 41 W C 1.449 177.975 176.519 0.012 0.000 1.206 41 W CA 0.931 58.285 57.345 0.014 0.000 1.284 41 W CB -1.362 28.109 29.460 0.018 0.000 1.145 41 W HN 0.484 nan 8.180 nan 0.000 0.502 42 T N 1.773 116.473 114.554 0.244 0.000 2.747 42 T HA 0.297 4.647 4.350 -0.000 0.000 0.301 42 T C 0.273 175.054 174.700 0.136 0.000 0.952 42 T CA -0.255 61.938 62.100 0.155 0.000 0.983 42 T CB 0.804 69.747 68.868 0.124 0.000 0.930 42 T HN -0.252 nan 8.240 nan 0.000 0.494 43 S N 3.945 119.730 115.700 0.142 0.000 2.584 43 S HA 0.174 4.644 4.470 -0.000 0.000 0.270 43 S C 0.753 175.440 174.600 0.144 0.000 1.346 43 S CA -0.719 57.559 58.200 0.131 0.000 1.018 43 S CB 0.487 63.761 63.200 0.124 0.000 0.899 43 S HN 0.520 nan 8.310 nan 0.000 0.542 44 K N 1.655 122.113 120.400 0.096 0.000 2.168 44 K HA 0.302 4.622 4.320 -0.000 0.000 0.258 44 K C 0.025 176.647 176.600 0.037 0.000 1.010 44 K CA -0.700 55.620 56.287 0.056 0.000 0.929 44 K CB 0.349 32.860 32.500 0.019 0.000 0.998 44 K HN 0.389 nan 8.250 nan 0.000 0.479 45 R N 0.445 120.931 120.500 -0.024 0.000 2.560 45 R HA 0.370 4.709 4.340 -0.000 0.000 0.270 45 R C 0.324 176.589 176.300 -0.059 0.000 1.074 45 R CA -0.355 55.681 56.100 -0.108 0.000 1.140 45 R CB 0.428 30.663 30.300 -0.109 0.000 1.073 45 R HN 1.022 nan 8.270 nan 0.000 0.527 46 c N -3.161 115.399 118.600 -0.066 0.000 3.272 46 c HA 0.782 5.352 4.570 -0.000 0.000 0.363 46 c C 0.864 174.938 174.090 -0.026 0.000 1.514 46 c CA -0.337 55.975 56.329 -0.029 0.000 1.185 46 c CB 0.645 43.152 42.510 -0.005 0.000 1.716 46 c HN 1.037 nan 8.230 nan 0.000 0.440 47 G N 1.365 110.157 108.800 -0.013 0.000 2.574 47 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.295 47 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.295 47 G C 0.944 175.835 174.900 -0.014 0.000 1.300 47 G CA 1.098 46.191 45.100 -0.011 0.000 0.944 47 G HN 1.975 nan 8.290 nan 0.000 0.551 48 S N 0.844 116.537 115.700 -0.011 0.000 2.378 48 S HA -0.269 4.200 4.470 -0.000 0.000 0.229 48 S C 2.385 176.979 174.600 -0.009 0.000 1.052 48 S CA 2.535 60.730 58.200 -0.008 0.000 1.084 48 S CB -0.406 62.791 63.200 -0.005 0.000 0.950 48 S HN 0.879 nan 8.310 nan 0.000 0.440 49 Q N 0.954 120.746 119.800 -0.013 0.000 2.291 49 Q HA 0.129 4.469 4.340 -0.000 0.000 0.205 49 Q C 1.023 177.005 176.000 -0.029 0.000 0.970 49 Q CA 1.142 56.934 55.803 -0.018 0.000 0.876 49 Q CB -0.337 28.390 28.738 -0.018 0.000 0.935 49 Q HN 0.531 nan 8.270 nan 0.000 0.455 50 A N 0.736 123.536 122.820 -0.032 0.000 2.985 50 A HA 0.560 4.880 4.320 -0.000 0.000 0.303 50 A C 0.855 178.427 177.584 -0.020 0.000 1.048 50 A CA -0.061 51.957 52.037 -0.031 0.000 1.016 50 A CB -0.344 18.631 19.000 -0.042 0.000 1.118 50 A HN 0.328 nan 8.150 nan 0.000 0.529 51 G N -0.282 108.509 108.800 -0.015 0.000 2.421 51 G HA2 0.113 4.073 3.960 -0.000 0.000 0.300 51 G HA3 0.113 4.073 3.960 -0.000 0.000 0.300 51 G C 1.464 176.358 174.900 -0.010 0.000 0.974 51 G CA 1.034 46.127 45.100 -0.011 0.000 1.062 51 G HN 2.287 nan 8.290 nan 0.000 0.514 52 G N -1.983 106.812 108.800 -0.010 0.000 2.162 52 G HA2 0.138 4.097 3.960 -0.000 0.000 0.260 52 G HA3 0.138 4.097 3.960 -0.000 0.000 0.260 52 G C 0.844 175.739 174.900 -0.009 0.000 0.976 52 G CA 1.138 46.233 45.100 -0.008 0.000 0.655 52 G HN 2.342 nan 8.290 nan 0.000 0.533 53 A N 0.370 123.183 122.820 -0.012 0.000 2.477 53 A HA 0.609 4.928 4.320 -0.000 0.000 0.246 53 A C 0.860 178.436 177.584 -0.013 0.000 1.078 53 A CA 1.244 53.273 52.037 -0.014 0.000 0.770 53 A CB 0.267 19.256 19.000 -0.018 0.000 1.011 53 A HN 0.901 nan 8.150 nan 0.000 0.494 54 T N 1.780 116.326 114.554 -0.014 0.000 2.882 54 T HA 0.361 4.711 4.350 -0.000 0.000 0.287 54 T C 0.096 174.781 174.700 -0.025 0.000 0.992 54 T CA -0.367 61.725 62.100 -0.014 0.000 1.076 54 T CB 0.663 69.522 68.868 -0.015 0.000 0.961 54 T HN 0.663 nan 8.240 nan 0.000 0.490 55 c N 5.312 123.897 118.600 -0.026 0.000 2.593 55 c HA 0.405 4.975 4.570 -0.000 0.000 0.409 55 c C -1.349 172.682 174.090 -0.099 0.000 1.304 55 c CA -1.097 55.203 56.329 -0.049 0.000 2.007 55 c CB -0.325 42.167 42.510 -0.029 0.000 2.614 55 c HN 0.693 nan 8.230 nan 0.000 0.585 56 P HA 0.235 nan 4.420 nan 0.000 0.276 56 P C -0.302 176.796 177.300 -0.336 0.000 1.261 56 P CA 0.041 63.033 63.100 -0.179 0.000 0.800 56 P CB 0.305 31.913 31.700 -0.154 0.000 1.066 57 N N -0.869 117.664 118.700 -0.278 0.000 2.800 57 N HA -0.199 4.540 4.740 -0.000 0.000 0.250 57 N C -0.296 175.114 175.510 -0.166 0.000 1.078 57 N CA 0.863 53.731 53.050 -0.304 0.000 0.804 57 N CB -2.067 36.069 38.487 -0.585 0.000 1.135 57 N HN 0.475 nan 8.380 nan 0.000 0.565 58 N N -1.187 117.455 118.700 -0.097 0.000 2.747 58 N HA -0.215 4.524 4.740 -0.000 0.000 0.249 58 N C -0.658 174.938 175.510 0.142 0.000 1.107 58 N CA 1.148 54.230 53.050 0.054 0.000 0.707 58 N CB -1.554 37.009 38.487 0.127 0.000 1.054 58 N HN 0.694 nan 8.380 nan 0.000 0.555 59 H N -0.964 117.966 119.070 -0.233 0.000 2.603 59 H HA 0.260 4.816 4.556 -0.001 0.000 0.370 59 H C 0.465 175.630 175.328 -0.272 0.000 1.225 59 H CA -0.202 55.425 56.048 -0.701 0.000 1.410 59 H CB 0.894 30.264 29.762 -0.653 0.000 1.495 59 H HN 0.147 nan 8.280 nan 0.000 0.602 60 c N 1.416 119.945 118.600 -0.118 0.000 2.405 60 c HA 0.178 4.747 4.570 -0.000 0.000 0.365 60 c C 0.542 174.697 174.090 0.108 0.000 1.233 60 c CA -0.684 55.703 56.329 0.096 0.000 2.230 60 c CB 0.250 42.897 42.510 0.228 0.000 2.443 60 c HN 0.716 nan 8.230 nan 0.000 0.556 61 c N 4.280 122.944 118.600 0.105 0.000 2.325 61 c HA 0.573 5.142 4.570 -0.000 0.000 0.347 61 c C 0.949 175.115 174.090 0.127 0.000 1.263 61 c CA -0.234 56.162 56.329 0.112 0.000 1.806 61 c CB -1.012 41.530 42.510 0.053 0.000 2.405 61 c HN 1.060 nan 8.230 nan 0.000 0.537 62 S N 4.672 120.490 115.700 0.195 0.000 2.608 62 S HA 0.136 4.605 4.470 -0.000 0.000 0.261 62 S C 1.132 175.701 174.600 -0.053 0.000 1.314 62 S CA -0.010 58.216 58.200 0.045 0.000 0.992 62 S CB 0.697 63.887 63.200 -0.017 0.000 0.935 62 S HN 0.895 nan 8.310 nan 0.000 0.564 63 Q N -0.049 119.608 119.800 -0.239 0.000 2.291 63 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 63 Q C 0.605 176.423 176.000 -0.302 0.000 0.976 63 Q CA 1.584 57.191 55.803 -0.327 0.000 0.875 63 Q CB -0.783 27.669 28.738 -0.478 0.000 0.927 63 Q HN 0.919 nan 8.270 nan 0.000 0.450 64 Y N 0.695 121.021 120.300 0.043 0.000 2.470 64 Y HA 0.342 4.892 4.550 -0.001 0.000 0.284 64 Y C 1.083 177.005 175.900 0.037 0.000 1.188 64 Y CA -0.110 58.040 58.100 0.083 0.000 1.269 64 Y CB 0.587 39.151 38.460 0.173 0.000 1.094 64 Y HN 0.268 nan 8.280 nan 0.000 0.518 65 G N 1.289 110.138 108.800 0.081 0.000 2.298 65 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.287 65 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.287 65 G C -0.598 174.160 174.900 -0.237 0.000 1.075 65 G CA -0.168 44.897 45.100 -0.058 0.000 0.960 65 G HN 0.528 nan 8.290 nan 0.000 0.502 66 H N -1.456 117.713 119.070 0.165 0.000 2.771 66 H HA 0.425 4.981 4.556 0.000 0.000 0.361 66 H C -0.069 175.395 175.328 0.228 0.000 1.108 66 H CA -0.448 55.721 56.048 0.201 0.000 1.201 66 H CB 1.714 31.649 29.762 0.288 0.000 1.681 66 H HN 0.279 nan 8.280 nan 0.000 0.534 67 c N 2.177 120.907 118.600 0.217 0.000 2.463 67 c HA 0.726 5.295 4.570 -0.000 0.000 0.380 67 c C 1.171 175.114 174.090 -0.246 0.000 1.264 67 c CA 0.243 56.602 56.329 0.052 0.000 2.161 67 c CB 0.274 42.817 42.510 0.055 0.000 2.515 67 c HN 1.005 nan 8.230 nan 0.000 0.565 68 G N 1.473 109.933 108.800 -0.567 0.000 2.321 68 G HA2 0.572 4.531 3.960 -0.000 0.000 0.296 68 G HA3 0.572 4.531 3.960 -0.000 0.000 0.296 68 G C -1.921 172.432 174.900 -0.912 0.000 1.287 68 G CA -0.372 44.008 45.100 -1.201 0.000 0.846 68 G HN 0.363 nan 8.290 nan 0.000 0.508 69 F N -0.002 119.590 119.950 -0.597 0.000 2.603 69 F HA 0.862 5.389 4.527 -0.000 0.000 0.317 69 F C 0.761 176.602 175.800 0.068 0.000 1.066 69 F CA 0.037 57.937 58.000 -0.167 0.000 0.941 69 F CB 1.976 40.875 39.000 -0.168 0.000 1.291 69 F HN 1.756 nan 8.300 nan 0.000 0.472 70 G N 0.384 109.392 108.800 0.348 0.000 2.661 70 G HA2 0.334 4.294 3.960 -0.000 0.000 0.685 70 G HA3 0.334 4.294 3.960 -0.000 0.000 0.685 70 G C 0.546 175.583 174.900 0.227 0.000 1.298 70 G CA -0.147 45.094 45.100 0.235 0.000 0.855 70 G HN 1.296 nan 8.290 nan 0.000 0.560 71 A N -0.219 122.673 122.820 0.120 0.000 1.909 71 A HA -0.170 4.150 4.320 -0.000 0.000 0.221 71 A C 2.141 179.739 177.584 0.023 0.000 1.223 71 A CA 2.902 54.976 52.037 0.061 0.000 0.658 71 A CB -0.753 18.267 19.000 0.034 0.000 0.831 71 A HN 1.215 nan 8.150 nan 0.000 0.462 72 E N -1.597 118.592 120.200 -0.017 0.000 2.171 72 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 72 E C 1.600 177.927 176.600 -0.456 0.000 0.997 72 E CA 1.826 58.086 56.400 -0.234 0.000 0.810 72 E CB -0.329 29.174 29.700 -0.328 0.000 0.738 72 E HN 0.862 nan 8.360 nan 0.000 0.467 73 Y N -1.884 118.450 120.300 0.057 0.000 2.284 73 Y HA 0.055 4.605 4.550 -0.001 0.000 0.293 73 Y C 2.169 178.102 175.900 0.054 0.000 1.140 73 Y CA 0.490 58.624 58.100 0.057 0.000 1.153 73 Y CB -0.195 38.304 38.460 0.066 0.000 1.114 73 Y HN 0.029 nan 8.280 nan 0.000 0.521 74 c N 0.127 118.869 118.600 0.237 0.000 2.594 74 c HA 0.320 4.890 4.570 -0.000 0.000 0.265 74 c C 1.942 176.073 174.090 0.069 0.000 1.351 74 c CA 0.064 56.489 56.329 0.159 0.000 1.744 74 c CB -1.570 41.050 42.510 0.182 0.000 1.890 74 c HN 0.561 nan 8.230 nan 0.000 0.551 75 G N 0.550 109.374 108.800 0.040 0.000 2.529 75 G HA2 0.436 4.396 3.960 -0.000 0.000 0.234 75 G HA3 0.436 4.396 3.960 -0.000 0.000 0.234 75 G C 0.203 175.090 174.900 -0.021 0.000 1.527 75 G CA 0.336 45.438 45.100 0.003 0.000 1.062 75 G HN 0.580 nan 8.290 nan 0.000 0.558 76 A N -1.779 121.020 122.820 -0.036 0.000 2.520 76 A HA 0.503 4.823 4.320 -0.000 0.000 0.245 76 A C 1.477 179.013 177.584 -0.080 0.000 1.072 76 A CA 1.277 53.285 52.037 -0.047 0.000 0.761 76 A CB -0.484 18.490 19.000 -0.042 0.000 1.004 76 A HN 2.464 nan 8.150 nan 0.000 0.499 77 G N 0.517 109.271 108.800 -0.076 0.000 2.213 77 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 77 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 77 G C 0.799 175.643 174.900 -0.093 0.000 0.991 77 G CA 0.283 45.318 45.100 -0.109 0.000 0.629 77 G HN 1.969 nan 8.290 nan 0.000 0.517 78 c N 2.353 120.918 118.600 -0.058 0.000 2.517 78 c HA 0.448 5.018 4.570 -0.000 0.000 0.403 78 c C 1.971 176.054 174.090 -0.012 0.000 1.467 78 c CA 1.127 57.444 56.329 -0.020 0.000 1.542 78 c CB -0.169 42.351 42.510 0.016 0.000 2.482 78 c HN 0.668 nan 8.230 nan 0.000 0.610 79 Q N 4.648 124.444 119.800 -0.006 0.000 2.356 79 Q HA 0.415 4.754 4.340 -0.000 0.000 0.205 79 Q C 0.670 176.677 176.000 0.012 0.000 0.901 79 Q CA 0.451 56.253 55.803 -0.002 0.000 0.938 79 Q CB 0.387 29.118 28.738 -0.011 0.000 1.081 79 Q HN 0.895 nan 8.270 nan 0.000 0.517 80 G N -0.905 107.910 108.800 0.026 0.000 2.547 80 G HA2 0.507 4.467 3.960 -0.000 0.000 0.291 80 G HA3 0.507 4.467 3.960 -0.000 0.000 0.291 80 G C -0.617 174.311 174.900 0.047 0.000 1.471 80 G CA -0.125 44.992 45.100 0.029 0.000 0.798 80 G HN 0.484 nan 8.290 nan 0.000 0.504 81 G N -0.288 108.539 108.800 0.044 0.000 2.698 81 G HA2 0.139 4.099 3.960 -0.000 0.000 0.225 81 G HA3 0.139 4.099 3.960 -0.000 0.000 0.225 81 G C -2.466 172.481 174.900 0.078 0.000 1.345 81 G CA -0.035 45.110 45.100 0.075 0.000 0.871 81 G HN 1.092 nan 8.290 nan 0.000 0.540 82 P HA 0.348 nan 4.420 nan 0.000 0.230 82 P C 0.504 177.845 177.300 0.069 0.000 1.791 82 P CA -0.228 62.915 63.100 0.073 0.000 1.020 82 P CB -0.622 31.136 31.700 0.097 0.000 1.977 83 c N 1.813 120.440 118.600 0.044 0.000 2.679 83 c HA 0.104 4.673 4.570 -0.000 0.000 0.417 83 c C 2.445 176.535 174.090 -0.000 0.000 1.302 83 c CA -0.149 56.200 56.329 0.033 0.000 1.973 83 c CB -0.555 41.964 42.510 0.015 0.000 2.715 83 c HN 0.500 nan 8.230 nan 0.000 0.628 84 R N 1.479 121.983 120.500 0.006 0.000 2.096 84 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 84 R C 1.056 177.332 176.300 -0.040 0.000 1.127 84 R CA 1.297 57.389 56.100 -0.013 0.000 0.968 84 R CB -0.191 30.109 30.300 0.000 0.000 0.861 84 R HN 0.868 nan 8.270 nan 0.000 0.440 85 A N 1.401 124.197 122.820 -0.039 0.000 2.425 85 A HA 0.072 4.392 4.320 -0.000 0.000 0.249 85 A C -0.618 176.900 177.584 -0.111 0.000 1.084 85 A CA -0.492 51.509 52.037 -0.060 0.000 0.781 85 A CB 0.259 19.239 19.000 -0.034 0.000 1.019 85 A HN 0.137 nan 8.150 nan 0.000 0.490 86 D N 1.215 121.493 120.400 -0.202 0.000 2.443 86 D HA 0.159 4.799 4.640 -0.000 0.000 0.239 86 D C 0.100 176.266 176.300 -0.223 0.000 1.136 86 D CA 0.775 54.530 54.000 -0.408 0.000 0.879 86 D CB 0.631 40.848 40.800 -0.972 0.000 1.195 86 D HN 0.289 nan 8.370 nan 0.000 0.443 87 I N 2.235 122.719 120.570 -0.143 0.000 2.336 87 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 87 I C 0.831 177.123 176.117 0.292 0.000 0.991 87 I CA -0.736 60.600 61.300 0.060 0.000 1.227 87 I CB 1.189 39.208 38.000 0.032 0.000 1.366 87 I HN 0.179 nan 8.210 nan 0.000 0.466 88 K N 5.668 126.256 120.400 0.314 0.000 2.087 88 K HA 0.796 5.115 4.320 -0.000 0.000 0.255 88 K C -0.496 176.209 176.600 0.174 0.000 0.988 88 K CA -0.422 56.066 56.287 0.334 0.000 0.915 88 K CB 1.976 34.625 32.500 0.249 0.000 1.043 88 K HN 0.859 nan 8.250 nan 0.000 0.457 89 c N -2.623 116.050 118.600 0.120 0.000 3.165 89 c HA 0.801 5.370 4.570 -0.000 0.000 0.345 89 c C 0.441 174.546 174.090 0.026 0.000 1.367 89 c CA -0.049 56.320 56.329 0.066 0.000 1.205 89 c CB 0.294 42.852 42.510 0.080 0.000 1.447 89 c HN 1.350 nan 8.230 nan 0.000 0.451 90 G N 0.937 109.740 108.800 0.006 0.000 2.632 90 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.224 90 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.224 90 G C 0.570 175.458 174.900 -0.020 0.000 1.341 90 G CA 0.305 45.395 45.100 -0.017 0.000 0.880 90 G HN 2.095 nan 8.290 nan 0.000 0.566 91 S N 0.096 115.777 115.700 -0.032 0.000 2.584 91 S HA -0.044 4.425 4.470 -0.000 0.000 0.240 91 S C 1.967 176.554 174.600 -0.022 0.000 0.975 91 S CA 2.121 60.305 58.200 -0.027 0.000 0.949 91 S CB -0.136 63.043 63.200 -0.034 0.000 0.761 91 S HN 0.535 nan 8.310 nan 0.000 0.536 92 Q N 0.484 120.270 119.800 -0.024 0.000 2.319 92 Q HA 0.223 4.563 4.340 -0.000 0.000 0.202 92 Q C 0.022 176.019 176.000 -0.004 0.000 0.896 92 Q CA 0.000 55.790 55.803 -0.023 0.000 0.942 92 Q CB 0.682 29.390 28.738 -0.051 0.000 1.083 92 Q HN 0.350 nan 8.270 nan 0.000 0.510 93 S N -1.361 114.341 115.700 0.003 0.000 2.640 93 S HA 0.403 4.873 4.470 -0.000 0.000 0.163 93 S C 0.226 174.831 174.600 0.009 0.000 0.936 93 S CA -0.513 57.696 58.200 0.015 0.000 1.081 93 S CB 0.418 63.638 63.200 0.034 0.000 1.720 93 S HN 0.332 nan 8.310 nan 0.000 0.488 94 G N 0.799 109.600 108.800 0.002 0.000 2.350 94 G HA2 0.128 4.087 3.960 -0.000 0.000 0.298 94 G HA3 0.128 4.087 3.960 -0.000 0.000 0.298 94 G C 1.280 176.177 174.900 -0.006 0.000 1.037 94 G CA 0.551 45.650 45.100 -0.001 0.000 1.074 94 G HN 2.084 nan 8.290 nan 0.000 0.511 95 G N -0.949 107.845 108.800 -0.010 0.000 2.200 95 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.268 95 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.268 95 G C 0.720 175.611 174.900 -0.015 0.000 0.986 95 G CA 1.278 46.368 45.100 -0.017 0.000 0.677 95 G HN 1.032 nan 8.290 nan 0.000 0.532 96 K N -0.154 120.243 120.400 -0.005 0.000 2.550 96 K HA 0.200 4.520 4.320 -0.000 0.000 0.280 96 K C 0.766 177.365 176.600 -0.001 0.000 0.987 96 K CA 0.284 56.571 56.287 0.001 0.000 1.048 96 K CB 0.165 32.675 32.500 0.016 0.000 0.879 96 K HN 0.315 nan 8.250 nan 0.000 0.491 97 L N 3.231 124.449 121.223 -0.008 0.000 2.322 97 L HA 0.220 4.559 4.340 -0.000 0.000 0.279 97 L C 0.063 176.935 176.870 0.003 0.000 1.036 97 L CA -0.955 53.876 54.840 -0.015 0.000 0.807 97 L CB 1.627 43.665 42.059 -0.036 0.000 1.226 97 L HN 0.716 nan 8.230 nan 0.000 0.433 98 c N 3.309 121.915 118.600 0.011 0.000 2.652 98 c HA 0.273 4.843 4.570 -0.000 0.000 0.412 98 c C -1.564 172.533 174.090 0.011 0.000 1.294 98 c CA -0.826 55.516 56.329 0.022 0.000 2.127 98 c CB -0.008 42.519 42.510 0.029 0.000 2.691 98 c HN 0.519 nan 8.230 nan 0.000 0.615 99 P HA 0.171 nan 4.420 nan 0.000 0.278 99 P C -0.313 176.994 177.300 0.012 0.000 1.258 99 P CA 0.018 63.123 63.100 0.009 0.000 0.811 99 P CB 0.367 32.072 31.700 0.009 0.000 1.063 100 N N 1.132 119.840 118.700 0.013 0.000 2.708 100 N HA -0.200 4.539 4.740 -0.000 0.000 0.249 100 N C -0.055 175.472 175.510 0.029 0.000 1.097 100 N CA 1.009 54.069 53.050 0.016 0.000 0.710 100 N CB -1.832 36.659 38.487 0.007 0.000 1.032 100 N HN 0.523 nan 8.380 nan 0.000 0.551 101 N N -3.080 115.650 118.700 0.049 0.000 2.778 101 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 101 N C -0.366 175.181 175.510 0.061 0.000 1.069 101 N CA 0.761 53.863 53.050 0.087 0.000 0.831 101 N CB -1.073 37.481 38.487 0.112 0.000 1.142 101 N HN 0.324 nan 8.380 nan 0.000 0.573 102 L N 1.105 122.345 121.223 0.029 0.000 2.461 102 L HA 0.065 4.404 4.340 -0.000 0.000 0.272 102 L C 0.845 177.736 176.870 0.035 0.000 1.197 102 L CA 0.087 54.932 54.840 0.008 0.000 0.836 102 L CB 0.445 42.490 42.059 -0.024 0.000 1.105 102 L HN 0.199 nan 8.230 nan 0.000 0.477 103 c N 2.304 120.936 118.600 0.052 0.000 2.637 103 c HA 0.144 4.714 4.570 -0.000 0.000 0.418 103 c C 0.639 174.811 174.090 0.136 0.000 1.319 103 c CA -1.070 55.318 56.329 0.098 0.000 1.949 103 c CB -0.211 42.388 42.510 0.149 0.000 2.639 103 c HN 0.831 nan 8.230 nan 0.000 0.594 104 c N 5.489 124.155 118.600 0.110 0.000 2.246 104 c HA 0.504 5.074 4.570 -0.000 0.000 0.329 104 c C 1.029 175.182 174.090 0.105 0.000 1.221 104 c CA -0.367 56.035 56.329 0.123 0.000 1.697 104 c CB -1.412 41.129 42.510 0.051 0.000 2.312 104 c HN 1.095 nan 8.230 nan 0.000 0.509 105 S N 4.186 120.001 115.700 0.192 0.000 2.587 105 S HA -0.005 4.465 4.470 -0.000 0.000 0.260 105 S C 1.162 175.632 174.600 -0.217 0.000 1.353 105 S CA 0.171 58.382 58.200 0.018 0.000 0.995 105 S CB 0.424 63.640 63.200 0.027 0.000 0.912 105 S HN 0.920 nan 8.310 nan 0.000 0.568 106 Q N 0.171 119.665 119.800 -0.511 0.000 2.152 106 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 106 Q C 1.281 176.724 176.000 -0.928 0.000 0.985 106 Q CA 2.032 57.319 55.803 -0.862 0.000 0.863 106 Q CB -0.230 27.708 28.738 -1.335 0.000 0.904 106 Q HN 0.918 nan 8.270 nan 0.000 0.422 107 W N -0.750 120.487 121.300 -0.104 0.000 3.047 107 W HA 0.276 4.936 4.660 -0.000 0.000 0.250 107 W C 1.109 177.452 176.519 -0.293 0.000 1.314 107 W CA 0.056 57.292 57.345 -0.183 0.000 1.540 107 W CB 0.219 29.564 29.460 -0.191 0.000 1.127 107 W HN 0.300 nan 8.180 nan 0.000 0.679 108 G N -0.250 108.488 108.800 -0.104 0.000 2.165 108 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.226 108 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.226 108 G C -0.624 174.231 174.900 -0.075 0.000 1.035 108 G CA -0.760 44.271 45.100 -0.115 0.000 0.744 108 G HN 0.065 nan 8.290 nan 0.000 0.501 109 F N -0.180 119.883 119.950 0.188 0.000 2.546 109 F HA 0.649 5.176 4.527 -0.001 0.000 0.320 109 F C 0.897 176.851 175.800 0.258 0.000 1.076 109 F CA -2.011 56.129 58.000 0.233 0.000 0.928 109 F CB 1.517 40.724 39.000 0.346 0.000 1.189 109 F HN 0.152 nan 8.300 nan 0.000 0.465 110 c N 1.776 120.600 118.600 0.373 0.000 2.527 110 c HA 0.842 5.411 4.570 -0.000 0.000 0.396 110 c C 0.732 174.724 174.090 -0.164 0.000 1.289 110 c CA -0.120 56.284 56.329 0.126 0.000 2.047 110 c CB -0.163 42.378 42.510 0.052 0.000 2.568 110 c HN 0.974 nan 8.230 nan 0.000 0.573 111 G N 2.162 110.733 108.800 -0.382 0.000 2.428 111 G HA2 0.570 4.530 3.960 -0.000 0.000 0.304 111 G HA3 0.570 4.530 3.960 -0.000 0.000 0.304 111 G C -2.395 172.174 174.900 -0.553 0.000 1.303 111 G CA -0.374 44.104 45.100 -1.037 0.000 0.825 111 G HN 0.430 nan 8.290 nan 0.000 0.484 112 L N 0.324 121.242 121.223 -0.509 0.000 2.436 112 L HA 0.924 5.263 4.340 -0.000 0.000 0.268 112 L C 0.511 177.434 176.870 0.088 0.000 0.974 112 L CA 0.626 55.414 54.840 -0.087 0.000 0.826 112 L CB 1.244 43.263 42.059 -0.067 0.000 1.291 112 L HN 2.127 nan 8.230 nan 0.000 0.406 113 G N 1.405 110.322 108.800 0.194 0.000 2.347 113 G HA2 0.071 4.031 3.960 -0.000 0.000 0.477 113 G HA3 0.071 4.031 3.960 -0.000 0.000 0.477 113 G C 0.370 175.409 174.900 0.231 0.000 1.349 113 G CA -0.161 45.063 45.100 0.208 0.000 1.000 113 G HN 0.604 nan 8.290 nan 0.000 0.605 114 S N -0.263 115.526 115.700 0.147 0.000 2.387 114 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 114 S C 1.762 176.400 174.600 0.064 0.000 1.035 114 S CA 2.266 60.523 58.200 0.094 0.000 1.014 114 S CB -0.251 62.985 63.200 0.061 0.000 0.836 114 S HN 0.690 nan 8.310 nan 0.000 0.466 115 E N 0.616 120.835 120.200 0.033 0.000 2.265 115 E HA 0.034 4.384 4.350 -0.000 0.000 0.196 115 E C 1.268 177.672 176.600 -0.327 0.000 0.996 115 E CA 0.944 57.240 56.400 -0.173 0.000 0.832 115 E CB -0.308 29.174 29.700 -0.363 0.000 0.756 115 E HN 0.706 nan 8.360 nan 0.000 0.491 116 F N -1.965 118.027 119.950 0.069 0.000 2.514 116 F HA 0.088 4.615 4.527 -0.001 0.000 0.281 116 F C 1.889 177.702 175.800 0.022 0.000 1.060 116 F CA 0.075 58.109 58.000 0.056 0.000 1.397 116 F CB -0.023 39.019 39.000 0.071 0.000 1.129 116 F HN 0.022 nan 8.300 nan 0.000 0.620 117 c N -0.013 118.717 118.600 0.216 0.000 2.527 117 c HA 0.332 4.902 4.570 -0.000 0.000 0.280 117 c C 2.061 176.187 174.090 0.061 0.000 1.353 117 c CA 0.173 56.575 56.329 0.122 0.000 1.749 117 c CB -1.394 41.186 42.510 0.116 0.000 2.088 117 c HN 0.433 nan 8.230 nan 0.000 0.508 118 G N 0.046 108.872 108.800 0.044 0.000 2.486 118 G HA2 0.416 4.375 3.960 -0.000 0.000 0.272 118 G HA3 0.416 4.375 3.960 -0.000 0.000 0.272 118 G C 0.357 175.245 174.900 -0.019 0.000 1.426 118 G CA 0.322 45.431 45.100 0.014 0.000 1.058 118 G HN 0.601 nan 8.290 nan 0.000 0.531 119 G N -1.704 107.082 108.800 -0.024 0.000 2.168 119 G HA2 0.430 4.390 3.960 -0.000 0.000 0.240 119 G HA3 0.430 4.390 3.960 -0.000 0.000 0.240 119 G C 1.374 176.212 174.900 -0.103 0.000 1.080 119 G CA 0.863 45.935 45.100 -0.048 0.000 0.877 119 G HN 2.091 nan 8.290 nan 0.000 0.446 120 G N 0.680 109.407 108.800 -0.121 0.000 2.205 120 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 120 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 120 G C 1.194 175.986 174.900 -0.180 0.000 0.980 120 G CA 0.822 45.803 45.100 -0.199 0.000 0.632 120 G HN 1.855 nan 8.290 nan 0.000 0.533 121 c N 1.257 119.793 118.600 -0.107 0.000 2.465 121 c HA 0.364 4.933 4.570 -0.000 0.000 0.402 121 c C 2.023 176.077 174.090 -0.060 0.000 1.448 121 c CA 1.308 57.603 56.329 -0.056 0.000 1.589 121 c CB 0.045 42.555 42.510 -0.000 0.000 2.535 121 c HN 0.644 nan 8.230 nan 0.000 0.600 122 Q N 2.508 122.274 119.800 -0.056 0.000 2.349 122 Q HA 0.148 4.488 4.340 -0.000 0.000 0.209 122 Q C 0.852 176.824 176.000 -0.046 0.000 0.920 122 Q CA 0.966 56.734 55.803 -0.060 0.000 0.901 122 Q CB 0.305 29.003 28.738 -0.066 0.000 1.021 122 Q HN 0.963 nan 8.270 nan 0.000 0.519 123 S N -2.241 113.442 115.700 -0.029 0.000 2.655 123 S HA 0.646 5.115 4.470 -0.000 0.000 0.266 123 S C 0.016 174.608 174.600 -0.013 0.000 1.149 123 S CA -0.350 57.819 58.200 -0.051 0.000 0.818 123 S CB 1.181 64.339 63.200 -0.070 0.000 1.130 123 S HN 0.472 nan 8.310 nan 0.000 0.476 124 G N 0.897 109.677 108.800 -0.033 0.000 2.593 124 G HA2 0.311 4.271 3.960 -0.000 0.000 0.237 124 G HA3 0.311 4.271 3.960 -0.000 0.000 0.237 124 G C 0.511 175.527 174.900 0.192 0.000 1.312 124 G CA -0.006 45.138 45.100 0.073 0.000 0.896 124 G HN 2.176 nan 8.290 nan 0.000 0.574 125 A N -0.469 122.452 122.820 0.167 0.000 2.626 125 A HA 0.425 4.745 4.320 -0.000 0.000 0.238 125 A C 1.308 178.943 177.584 0.086 0.000 1.641 125 A CA 1.064 53.172 52.037 0.120 0.000 1.449 125 A CB -1.554 17.480 19.000 0.056 0.000 0.888 125 A HN 1.606 nan 8.150 nan 0.000 0.628 126 c N 0.465 119.122 118.600 0.095 0.000 2.665 126 c HA 0.217 4.787 4.570 -0.000 0.000 0.416 126 c C 2.011 176.128 174.090 0.045 0.000 1.305 126 c CA 0.478 56.845 56.329 0.062 0.000 1.903 126 c CB 0.061 42.598 42.510 0.045 0.000 2.704 126 c HN 0.835 nan 8.230 nan 0.000 0.629 127 S N -0.309 115.413 115.700 0.037 0.000 2.557 127 S HA -0.031 4.438 4.470 -0.000 0.000 0.223 127 S C 1.236 175.849 174.600 0.022 0.000 0.969 127 S CA 0.435 58.652 58.200 0.028 0.000 0.927 127 S CB -0.478 62.741 63.200 0.032 0.000 0.806 127 S HN 0.945 nan 8.310 nan 0.000 0.489 128 T N -1.498 113.069 114.554 0.021 0.000 2.942 128 T HA 0.041 4.391 4.350 -0.000 0.000 0.265 128 T C 0.560 175.271 174.700 0.018 0.000 1.062 128 T CA 0.757 62.866 62.100 0.014 0.000 1.139 128 T CB -0.862 68.009 68.868 0.004 0.000 0.883 128 T HN 0.352 nan 8.240 nan 0.000 0.468 129 D N 1.149 121.563 120.400 0.024 0.000 2.746 129 D HA -0.129 4.511 4.640 -0.000 0.000 0.241 129 D C -0.611 175.706 176.300 0.029 0.000 1.140 129 D CA 0.447 54.464 54.000 0.029 0.000 0.707 129 D CB -1.404 39.414 40.800 0.031 0.000 1.034 129 D HN 0.616 nan 8.370 nan 0.000 0.423 130 K N 0.892 121.307 120.400 0.026 0.000 2.185 130 K HA 0.480 4.800 4.320 -0.000 0.000 0.271 130 K C -2.179 174.440 176.600 0.030 0.000 1.013 130 K CA -1.465 54.834 56.287 0.021 0.000 0.943 130 K CB 0.623 33.130 32.500 0.011 0.000 0.998 130 K HN 0.107 nan 8.250 nan 0.000 0.468 131 P HA 0.101 nan 4.420 nan 0.000 0.275 131 P C -0.835 176.483 177.300 0.030 0.000 1.228 131 P CA -0.657 62.462 63.100 0.033 0.000 0.786 131 P CB 0.526 32.242 31.700 0.026 0.000 0.927 132 c N -0.084 118.539 118.600 0.038 0.000 2.971 132 c HA 0.998 5.568 4.570 -0.000 0.000 0.310 132 c C 0.605 174.715 174.090 0.033 0.000 1.285 132 c CA 0.191 56.541 56.329 0.035 0.000 1.593 132 c CB 0.804 43.343 42.510 0.047 0.000 2.076 132 c HN 0.990 nan 8.230 nan 0.000 0.472 133 G N 0.329 109.145 108.800 0.026 0.000 2.681 133 G HA2 0.288 4.248 3.960 -0.000 0.000 0.220 133 G HA3 0.288 4.248 3.960 -0.000 0.000 0.220 133 G C 0.635 175.545 174.900 0.016 0.000 1.353 133 G CA 0.942 46.056 45.100 0.023 0.000 0.872 133 G HN 2.139 nan 8.290 nan 0.000 0.557 134 K N -1.340 119.069 120.400 0.015 0.000 2.148 134 K HA -0.269 4.051 4.320 -0.000 0.000 0.213 134 K C 2.084 178.689 176.600 0.010 0.000 1.050 134 K CA 3.046 59.340 56.287 0.011 0.000 0.932 134 K CB -0.895 31.611 32.500 0.010 0.000 0.717 134 K HN 0.731 nan 8.250 nan 0.000 0.462 135 D N -1.420 118.987 120.400 0.012 0.000 2.349 135 D HA 0.275 4.914 4.640 -0.000 0.000 0.215 135 D C 0.850 177.156 176.300 0.010 0.000 1.016 135 D CA 0.900 54.906 54.000 0.010 0.000 0.870 135 D CB 0.463 41.270 40.800 0.011 0.000 0.917 135 D HN 0.533 nan 8.370 nan 0.000 0.524 136 A N -0.454 122.373 122.820 0.011 0.000 3.041 136 A HA 0.577 4.897 4.320 -0.000 0.000 0.307 136 A C 1.417 179.005 177.584 0.007 0.000 1.116 136 A CA 0.095 52.138 52.037 0.010 0.000 1.001 136 A CB -0.363 18.646 19.000 0.014 0.000 1.112 136 A HN 0.087 nan 8.150 nan 0.000 0.556 137 G N -0.720 108.083 108.800 0.005 0.000 2.186 137 G HA2 0.055 4.015 3.960 -0.000 0.000 0.266 137 G HA3 0.055 4.015 3.960 -0.000 0.000 0.266 137 G C 1.503 176.405 174.900 0.003 0.000 0.982 137 G CA 0.914 46.016 45.100 0.003 0.000 0.670 137 G HN 2.344 nan 8.290 nan 0.000 0.533 138 G N -0.993 107.811 108.800 0.006 0.000 2.204 138 G HA2 0.006 3.966 3.960 -0.000 0.000 0.244 138 G HA3 0.006 3.966 3.960 -0.000 0.000 0.244 138 G C 0.248 175.151 174.900 0.005 0.000 1.062 138 G CA 1.024 46.128 45.100 0.006 0.000 0.798 138 G HN 2.022 nan 8.290 nan 0.000 0.496 139 R N -0.748 119.756 120.500 0.006 0.000 2.539 139 R HA 0.676 5.015 4.340 -0.000 0.000 0.275 139 R C 0.549 176.853 176.300 0.007 0.000 1.077 139 R CA -0.080 56.021 56.100 0.003 0.000 1.097 139 R CB 1.470 31.771 30.300 0.001 0.000 1.018 139 R HN 1.067 nan 8.270 nan 0.000 0.483 140 V N 2.004 121.918 119.914 0.001 0.000 2.850 140 V HA 0.500 4.619 4.120 -0.000 0.000 0.315 140 V C -0.028 176.064 176.094 -0.003 0.000 1.064 140 V CA -1.035 61.267 62.300 0.004 0.000 0.979 140 V CB 1.395 33.218 31.823 0.000 0.000 1.039 140 V HN 1.019 nan 8.190 nan 0.000 0.452 141 c N 3.288 121.892 118.600 0.006 0.000 2.649 141 c HA 0.539 5.108 4.570 -0.000 0.000 0.377 141 c C 1.347 175.386 174.090 -0.086 0.000 1.321 141 c CA 0.384 56.711 56.329 -0.004 0.000 2.368 141 c CB 0.274 42.825 42.510 0.068 0.000 2.597 141 c HN 1.173 nan 8.230 nan 0.000 0.678 142 T N -0.674 113.783 114.554 -0.161 0.000 2.849 142 T HA 0.286 4.635 4.350 -0.000 0.000 0.284 142 T C 0.277 174.659 174.700 -0.530 0.000 1.004 142 T CA -0.259 61.684 62.100 -0.262 0.000 1.021 142 T CB 0.101 68.836 68.868 -0.223 0.000 1.013 142 T HN 0.781 nan 8.240 nan 0.000 0.527 143 N N 0.422 118.848 118.700 -0.457 0.000 2.708 143 N HA -0.237 4.503 4.740 -0.000 0.000 0.251 143 N C 0.303 175.612 175.510 -0.336 0.000 1.123 143 N CA 0.928 53.674 53.050 -0.507 0.000 0.739 143 N CB -1.727 36.191 38.487 -0.948 0.000 1.113 143 N HN 0.905 nan 8.380 nan 0.000 0.561 144 N N -2.468 116.117 118.700 -0.192 0.000 2.741 144 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 144 N C -1.157 174.400 175.510 0.079 0.000 1.112 144 N CA 0.813 53.839 53.050 -0.039 0.000 0.750 144 N CB -1.033 37.447 38.487 -0.012 0.000 1.119 144 N HN 0.460 nan 8.380 nan 0.000 0.561 145 Y N 0.055 120.336 120.300 -0.032 0.000 2.480 145 Y HA 0.170 4.720 4.550 0.000 0.000 0.338 145 Y C 1.385 177.269 175.900 -0.026 0.000 1.220 145 Y CA -1.237 56.832 58.100 -0.052 0.000 1.430 145 Y CB 0.341 38.747 38.460 -0.090 0.000 1.311 145 Y HN 0.098 nan 8.280 nan 0.000 0.575 146 c N 2.581 121.273 118.600 0.153 0.000 2.585 146 c HA 0.182 4.752 4.570 -0.000 0.000 0.406 146 c C 0.783 174.965 174.090 0.154 0.000 1.312 146 c CA -1.208 55.202 56.329 0.134 0.000 1.924 146 c CB -0.457 42.146 42.510 0.155 0.000 2.578 146 c HN 0.903 nan 8.230 nan 0.000 0.580 147 c N 5.869 124.546 118.600 0.129 0.000 2.256 147 c HA 0.479 5.049 4.570 -0.000 0.000 0.333 147 c C 1.116 175.286 174.090 0.134 0.000 1.183 147 c CA -0.262 56.144 56.329 0.128 0.000 1.692 147 c CB -1.630 40.929 42.510 0.081 0.000 2.274 147 c HN 1.080 nan 8.230 nan 0.000 0.509 148 S N 4.858 120.671 115.700 0.187 0.000 2.596 148 S HA 0.131 4.601 4.470 -0.000 0.000 0.260 148 S C 1.221 175.848 174.600 0.045 0.000 1.336 148 S CA 0.042 58.298 58.200 0.092 0.000 0.993 148 S CB 0.561 63.773 63.200 0.019 0.000 0.923 148 S HN 0.903 nan 8.310 nan 0.000 0.567 149 K N -0.820 119.583 120.400 0.005 0.000 2.362 149 K HA -0.035 4.285 4.320 -0.000 0.000 0.200 149 K C 2.012 178.614 176.600 0.003 0.000 1.046 149 K CA 1.293 57.581 56.287 0.002 0.000 0.952 149 K CB -0.918 31.575 32.500 -0.011 0.000 0.753 149 K HN 0.832 nan 8.250 nan 0.000 0.466 150 W N 1.688 122.988 121.300 -0.001 0.000 3.256 150 W HA 0.431 5.091 4.660 -0.000 0.000 0.269 150 W C 1.285 177.820 176.519 0.027 0.000 1.310 150 W CA -0.315 57.033 57.345 0.005 0.000 1.673 150 W CB -0.488 28.966 29.460 -0.011 0.000 1.115 150 W HN 0.467 nan 8.180 nan 0.000 0.686 151 G N 0.363 109.189 108.800 0.043 0.000 2.212 151 G HA2 0.061 4.021 3.960 -0.000 0.000 0.255 151 G HA3 0.061 4.021 3.960 -0.000 0.000 0.255 151 G C -0.149 174.798 174.900 0.079 0.000 1.062 151 G CA 0.347 45.479 45.100 0.054 0.000 0.815 151 G HN 0.951 nan 8.290 nan 0.000 0.497 152 S N -1.276 114.501 115.700 0.128 0.000 2.526 152 S HA 0.652 5.122 4.470 -0.000 0.000 0.293 152 S C 0.273 175.012 174.600 0.230 0.000 1.092 152 S CA -0.441 57.867 58.200 0.179 0.000 0.980 152 S CB 1.850 65.174 63.200 0.208 0.000 1.048 152 S HN 0.616 nan 8.310 nan 0.000 0.483 153 c N 2.540 121.202 118.600 0.103 0.000 2.388 153 c HA 0.938 5.508 4.570 -0.000 0.000 0.362 153 c C 1.030 174.868 174.090 -0.420 0.000 1.266 153 c CA -0.182 56.142 56.329 -0.009 0.000 2.028 153 c CB -0.201 42.366 42.510 0.095 0.000 2.440 153 c HN 1.047 nan 8.230 nan 0.000 0.547 154 G N 2.036 110.401 108.800 -0.724 0.000 2.441 154 G HA2 0.578 4.538 3.960 -0.000 0.000 0.294 154 G HA3 0.578 4.538 3.960 -0.000 0.000 0.294 154 G C -1.880 172.532 174.900 -0.812 0.000 1.393 154 G CA -0.532 43.691 45.100 -1.462 0.000 0.796 154 G HN 0.612 nan 8.290 nan 0.000 0.494 155 I N 0.634 120.831 120.570 -0.622 0.000 2.499 155 I HA 0.726 4.895 4.170 -0.000 0.000 0.288 155 I C 0.412 176.556 176.117 0.045 0.000 1.048 155 I CA -0.234 60.951 61.300 -0.192 0.000 1.062 155 I CB 1.847 39.724 38.000 -0.204 0.000 1.238 155 I HN 1.303 nan 8.210 nan 0.000 0.426 156 G N 6.019 114.912 108.800 0.155 0.000 2.361 156 G HA2 0.099 4.059 3.960 -0.000 0.000 0.305 156 G HA3 0.099 4.059 3.960 -0.000 0.000 0.305 156 G C -2.974 172.003 174.900 0.127 0.000 1.367 156 G CA -0.686 44.512 45.100 0.163 0.000 0.951 156 G HN 0.305 nan 8.290 nan 0.000 0.615 157 P HA -0.047 nan 4.420 nan 0.000 0.214 157 P C 2.112 179.395 177.300 -0.030 0.000 1.163 157 P CA 2.279 65.386 63.100 0.011 0.000 0.889 157 P CB -0.133 31.564 31.700 -0.005 0.000 0.790 158 G N -2.470 106.269 108.800 -0.103 0.000 2.501 158 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.220 158 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.220 158 G C 0.960 175.627 174.900 -0.390 0.000 1.114 158 G CA 0.678 45.622 45.100 -0.261 0.000 0.757 158 G HN 0.289 nan 8.290 nan 0.000 0.559 159 Y N -1.203 119.089 120.300 -0.013 0.000 2.472 159 Y HA 0.146 4.695 4.550 -0.001 0.000 0.288 159 Y C 2.641 178.542 175.900 0.001 0.000 1.154 159 Y CA 0.201 58.296 58.100 -0.008 0.000 1.238 159 Y CB -0.007 38.442 38.460 -0.018 0.000 1.287 159 Y HN 0.134 nan 8.280 nan 0.000 0.524 160 c N 0.347 119.036 118.600 0.148 0.000 2.618 160 c HA 0.373 4.943 4.570 -0.000 0.000 0.264 160 c C 1.786 175.905 174.090 0.048 0.000 1.334 160 c CA 0.043 56.427 56.329 0.092 0.000 1.731 160 c CB -1.503 41.057 42.510 0.083 0.000 1.852 160 c HN 0.534 nan 8.230 nan 0.000 0.566 161 G N 0.312 109.129 108.800 0.028 0.000 2.504 161 G HA2 0.479 4.439 3.960 -0.000 0.000 0.257 161 G HA3 0.479 4.439 3.960 -0.000 0.000 0.257 161 G C 0.123 175.024 174.900 0.003 0.000 1.451 161 G CA 0.243 45.348 45.100 0.007 0.000 1.059 161 G HN 0.562 nan 8.290 nan 0.000 0.550 162 A N -1.507 121.309 122.820 -0.006 0.000 2.591 162 A HA 0.449 4.768 4.320 -0.000 0.000 0.244 162 A C 1.603 179.182 177.584 -0.009 0.000 1.031 162 A CA 1.494 53.527 52.037 -0.007 0.000 0.767 162 A CB -0.978 18.014 19.000 -0.014 0.000 0.942 162 A HN 2.610 nan 8.150 nan 0.000 0.514 163 G N 0.720 109.519 108.800 -0.001 0.000 2.160 163 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 163 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 163 G C 0.485 175.391 174.900 0.010 0.000 1.022 163 G CA 0.350 45.450 45.100 0.001 0.000 0.741 163 G HN 2.083 nan 8.290 nan 0.000 0.508 164 c N 0.513 119.125 118.600 0.019 0.000 2.499 164 c HA 0.593 5.162 4.570 -0.000 0.000 0.386 164 c C 1.872 175.983 174.090 0.034 0.000 1.293 164 c CA 0.232 56.584 56.329 0.038 0.000 1.884 164 c CB 0.363 42.901 42.510 0.047 0.000 2.509 164 c HN 0.633 nan 8.230 nan 0.000 0.566 165 Q N 3.494 123.318 119.800 0.040 0.000 2.163 165 Q HA 0.123 4.463 4.340 -0.000 0.000 0.198 165 Q C 0.874 176.892 176.000 0.031 0.000 0.954 165 Q CA 1.087 56.909 55.803 0.031 0.000 0.851 165 Q CB 0.018 28.775 28.738 0.031 0.000 0.928 165 Q HN 0.928 nan 8.270 nan 0.000 0.459 166 S N -1.982 113.743 115.700 0.040 0.000 2.703 166 S HA 0.678 5.148 4.470 -0.000 0.000 0.273 166 S C -0.035 174.593 174.600 0.047 0.000 1.178 166 S CA -0.491 57.730 58.200 0.035 0.000 0.838 166 S CB 1.412 64.629 63.200 0.028 0.000 1.178 166 S HN 0.521 nan 8.310 nan 0.000 0.494 167 G N -0.191 108.631 108.800 0.037 0.000 2.615 167 G HA2 0.323 4.282 3.960 -0.000 0.000 0.218 167 G HA3 0.323 4.282 3.960 -0.000 0.000 0.218 167 G C 0.283 175.210 174.900 0.045 0.000 1.339 167 G CA -0.023 45.104 45.100 0.046 0.000 0.884 167 G HN 2.033 nan 8.290 nan 0.000 0.559 168 G N -0.397 108.437 108.800 0.056 0.000 3.343 168 G HA2 0.465 4.425 3.960 -0.000 0.000 0.264 168 G HA3 0.465 4.425 3.960 -0.000 0.000 0.264 168 G C 0.686 175.615 174.900 0.049 0.000 0.884 168 G CA 0.662 45.790 45.100 0.047 0.000 1.916 168 G HN 1.068 nan 8.290 nan 0.000 0.618 169 c N 0.989 119.615 118.600 0.044 0.000 2.689 169 c HA 0.094 4.664 4.570 -0.000 0.000 0.409 169 c C 0.535 174.644 174.090 0.032 0.000 1.293 169 c CA -0.897 55.457 56.329 0.042 0.000 2.136 169 c CB 0.472 43.003 42.510 0.035 0.000 2.719 169 c HN 0.585 nan 8.230 nan 0.000 0.644 170 D N 1.824 122.242 120.400 0.030 0.000 2.472 170 D HA 0.425 5.064 4.640 -0.000 0.000 0.248 170 D C 0.483 176.793 176.300 0.017 0.000 1.174 170 D CA 1.914 55.928 54.000 0.022 0.000 0.883 170 D CB 0.122 40.934 40.800 0.020 0.000 1.149 170 D HN 1.042 nan 8.370 nan 0.000 0.488 171 A N 0.000 122.829 122.820 0.014 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.044 52.037 0.011 0.000 0.836 171 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486