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 1k7u_1_B DATA FIRST_RESID 2 DATA SEQUENCE RcGEQGSGME cPNNLccSQY GYcGMGGDYc GKGcQNGAcW TSKRcGSQAG DATA SEQUENCE GKTcPNNHcc SQYGHcGFGA EYcGAGcQGG PcRADIKcGS QAGGKLcPNN DATA SEQUENCE LccSQWGYcG LGSEFcGEGc QNGAcSTDKP cGKDAGGRVc TNNYccSKWG DATA SEQUENCE ScGIGPGYcG AGcQSGGcDG 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 0.000 176.227 176.300 -0.121 0.000 0.893 2 R CA 0.000 55.979 56.100 -0.201 0.000 0.921 2 R CB 0.000 30.152 30.300 -0.247 0.000 0.687 3 c N -1.330 117.198 118.600 -0.119 0.000 2.710 3 c HA 0.961 5.529 4.570 -0.002 0.000 0.367 3 c C 1.353 175.405 174.090 -0.063 0.000 1.315 3 c CA 0.402 56.691 56.329 -0.067 0.000 1.764 3 c CB 0.880 43.368 42.510 -0.036 0.000 2.182 3 c HN 1.205 nan 8.230 nan 0.000 0.491 4 G N 0.276 109.048 108.800 -0.046 0.000 2.596 4 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.295 4 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.295 4 G C 0.878 175.755 174.900 -0.039 0.000 1.240 4 G CA 0.893 45.968 45.100 -0.041 0.000 0.985 4 G HN 1.079 nan 8.290 nan 0.000 0.555 5 E N -0.094 120.086 120.200 -0.034 0.000 2.106 5 E HA -0.104 4.244 4.350 -0.002 0.000 0.192 5 E C 2.635 179.216 176.600 -0.032 0.000 0.984 5 E CA 1.766 58.151 56.400 -0.026 0.000 0.806 5 E CB -0.155 29.535 29.700 -0.017 0.000 0.750 5 E HN 0.508 nan 8.360 nan 0.000 0.458 6 Q N -1.105 118.669 119.800 -0.044 0.000 2.515 6 Q HA 0.037 4.375 4.340 -0.002 0.000 0.212 6 Q C 0.961 176.909 176.000 -0.087 0.000 0.970 6 Q CA 0.956 56.720 55.803 -0.065 0.000 0.941 6 Q CB 0.342 29.021 28.738 -0.097 0.000 0.998 6 Q HN 0.206 nan 8.270 nan 0.000 0.518 7 G N -1.670 107.087 108.800 -0.071 0.000 5.021 7 G HA2 0.254 4.212 3.960 -0.002 0.000 0.254 7 G HA3 0.254 4.212 3.960 -0.002 0.000 0.254 7 G C -0.491 174.383 174.900 -0.043 0.000 0.932 7 G CA -0.277 44.783 45.100 -0.066 0.000 0.743 7 G HN -0.026 nan 8.290 nan 0.000 0.441 8 S N -0.481 115.199 115.700 -0.033 0.000 3.797 8 S HA -0.098 4.371 4.470 -0.002 0.000 0.374 8 S C 1.764 176.350 174.600 -0.023 0.000 0.970 8 S CA 1.175 59.361 58.200 -0.022 0.000 1.177 8 S CB -1.451 61.739 63.200 -0.017 0.000 0.891 8 S HN 2.316 nan 8.310 nan 0.000 0.491 9 G N -0.037 108.747 108.800 -0.027 0.000 2.203 9 G HA2 -0.347 3.611 3.960 -0.002 0.000 0.263 9 G HA3 -0.347 3.611 3.960 -0.002 0.000 0.263 9 G C 0.167 175.048 174.900 -0.031 0.000 1.012 9 G CA 0.797 45.880 45.100 -0.027 0.000 0.749 9 G HN 0.555 nan 8.290 nan 0.000 0.512 10 M N -0.044 119.536 119.600 -0.034 0.000 2.240 10 M HA 0.390 4.869 4.480 -0.002 0.000 0.333 10 M C 0.710 176.987 176.300 -0.039 0.000 1.110 10 M CA 0.605 55.885 55.300 -0.034 0.000 1.173 10 M CB 0.459 33.038 32.600 -0.034 0.000 1.458 10 M HN 0.347 nan 8.290 nan 0.000 0.458 11 E N -0.067 120.110 120.200 -0.038 0.000 2.277 11 E HA 0.411 4.759 4.350 -0.002 0.000 0.266 11 E C -1.213 175.367 176.600 -0.034 0.000 0.901 11 E CA -0.807 55.566 56.400 -0.045 0.000 0.782 11 E CB 1.904 31.566 29.700 -0.064 0.000 1.228 11 E HN 0.600 nan 8.360 nan 0.000 0.424 12 c N 2.730 121.312 118.600 -0.030 0.000 2.443 12 c HA 0.428 4.997 4.570 -0.002 0.000 0.369 12 c C -1.694 172.386 174.090 -0.018 0.000 1.241 12 c CA -1.205 55.112 56.329 -0.020 0.000 2.413 12 c CB -0.514 41.985 42.510 -0.019 0.000 2.451 12 c HN 0.613 nan 8.230 nan 0.000 0.595 13 P HA 0.140 nan 4.420 nan 0.000 0.274 13 P C -0.458 176.845 177.300 0.005 0.000 1.256 13 P CA -0.007 63.092 63.100 -0.002 0.000 0.795 13 P CB 0.154 31.853 31.700 -0.001 0.000 1.038 14 N N 0.705 119.417 118.700 0.020 0.000 2.708 14 N HA -0.249 4.489 4.740 -0.002 0.000 0.251 14 N C -0.238 175.299 175.510 0.044 0.000 1.017 14 N CA 0.371 53.442 53.050 0.035 0.000 0.742 14 N CB -1.392 37.110 38.487 0.024 0.000 0.943 14 N HN 0.483 nan 8.380 nan 0.000 0.539 15 N N -2.289 116.441 118.700 0.051 0.000 2.741 15 N HA -0.190 4.548 4.740 -0.002 0.000 0.251 15 N C -0.684 174.848 175.510 0.036 0.000 1.112 15 N CA 0.853 53.943 53.050 0.066 0.000 0.750 15 N CB -0.696 37.859 38.487 0.113 0.000 1.119 15 N HN 0.293 nan 8.380 nan 0.000 0.561 16 L N 0.750 121.974 121.223 0.002 0.000 2.417 16 L HA 0.160 4.499 4.340 -0.002 0.000 0.268 16 L C 0.957 177.812 176.870 -0.024 0.000 1.158 16 L CA 0.009 54.830 54.840 -0.031 0.000 0.819 16 L CB 0.754 42.772 42.059 -0.068 0.000 1.112 16 L HN 0.145 nan 8.230 nan 0.000 0.458 17 c N 0.986 119.569 118.600 -0.029 0.000 2.534 17 c HA 0.300 4.869 4.570 -0.002 0.000 0.385 17 c C 0.479 174.595 174.090 0.043 0.000 1.264 17 c CA -1.178 55.149 56.329 -0.003 0.000 2.342 17 c CB 0.536 43.028 42.510 -0.029 0.000 2.564 17 c HN 0.862 nan 8.230 nan 0.000 0.603 18 c N 3.974 122.592 118.600 0.030 0.000 2.251 18 c HA 0.565 5.133 4.570 -0.002 0.000 0.323 18 c C 0.982 175.094 174.090 0.035 0.000 1.241 18 c CA -0.306 56.056 56.329 0.055 0.000 1.601 18 c CB -1.268 41.245 42.510 0.006 0.000 2.251 18 c HN 1.111 nan 8.230 nan 0.000 0.488 19 S N 4.570 120.323 115.700 0.089 0.000 2.612 19 S HA 0.059 4.527 4.470 -0.002 0.000 0.253 19 S C 1.073 175.587 174.600 -0.142 0.000 1.346 19 S CA 0.097 58.253 58.200 -0.073 0.000 0.976 19 S CB 0.387 63.504 63.200 -0.139 0.000 0.949 19 S HN 0.881 nan 8.310 nan 0.000 0.584 20 Q N -0.868 118.720 119.800 -0.353 0.000 2.488 20 Q HA -0.010 4.329 4.340 -0.002 0.000 0.211 20 Q C 0.150 175.927 176.000 -0.372 0.000 0.967 20 Q CA 1.047 56.601 55.803 -0.415 0.000 0.926 20 Q CB -0.521 27.854 28.738 -0.606 0.000 0.992 20 Q HN 0.823 nan 8.270 nan 0.000 0.506 21 Y N 0.036 120.376 120.300 0.067 0.000 2.507 21 Y HA 0.392 4.940 4.550 -0.002 0.000 0.254 21 Y C 1.386 177.373 175.900 0.145 0.000 1.171 21 Y CA -0.500 57.701 58.100 0.168 0.000 1.238 21 Y CB 0.822 39.424 38.460 0.238 0.000 1.148 21 Y HN 0.250 nan 8.280 nan 0.000 0.525 22 G N -0.601 108.264 108.800 0.107 0.000 2.136 22 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.242 22 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.242 22 G C -0.355 174.405 174.900 -0.234 0.000 0.989 22 G CA -0.157 44.870 45.100 -0.121 0.000 0.682 22 G HN 0.381 nan 8.290 nan 0.000 0.522 23 Y N -1.078 119.295 120.300 0.122 0.000 2.509 23 Y HA 0.616 5.165 4.550 -0.002 0.000 0.341 23 Y C 0.939 176.992 175.900 0.256 0.000 1.038 23 Y CA -1.198 57.008 58.100 0.177 0.000 1.089 23 Y CB 1.465 40.059 38.460 0.223 0.000 1.241 23 Y HN 0.185 nan 8.280 nan 0.000 0.468 24 c N 2.109 120.889 118.600 0.301 0.000 2.347 24 c HA 0.861 5.429 4.570 -0.002 0.000 0.353 24 c C 0.803 174.690 174.090 -0.338 0.000 1.273 24 c CA -0.247 56.125 56.329 0.071 0.000 1.861 24 c CB -0.584 41.927 42.510 0.001 0.000 2.420 24 c HN 1.020 nan 8.230 nan 0.000 0.542 25 G N 2.684 111.084 108.800 -0.665 0.000 2.561 25 G HA2 0.677 4.635 3.960 -0.002 0.000 0.310 25 G HA3 0.677 4.635 3.960 -0.002 0.000 0.310 25 G C -1.921 172.624 174.900 -0.592 0.000 1.292 25 G CA -0.443 43.914 45.100 -1.237 0.000 0.811 25 G HN 0.467 nan 8.290 nan 0.000 0.482 26 M N 0.014 119.358 119.600 -0.428 0.000 2.326 26 M HA 0.766 5.245 4.480 -0.002 0.000 0.292 26 M C -0.156 176.152 176.300 0.013 0.000 1.081 26 M CA 0.109 55.345 55.300 -0.107 0.000 0.919 26 M CB 1.593 34.167 32.600 -0.043 0.000 1.634 26 M HN 2.162 nan 8.290 nan 0.000 0.451 27 G N 1.921 110.743 108.800 0.038 0.000 2.326 27 G HA2 0.308 4.267 3.960 -0.002 0.000 0.413 27 G HA3 0.308 4.267 3.960 -0.002 0.000 0.413 27 G C 0.163 174.897 174.900 -0.277 0.000 1.444 27 G CA -0.301 44.838 45.100 0.066 0.000 1.002 27 G HN 1.127 nan 8.290 nan 0.000 0.649 28 G N -0.726 107.889 108.800 -0.309 0.000 2.479 28 G HA2 -0.043 3.915 3.960 -0.002 0.000 0.220 28 G HA3 -0.043 3.915 3.960 -0.002 0.000 0.220 28 G C 0.996 175.676 174.900 -0.365 0.000 1.115 28 G CA 1.765 46.507 45.100 -0.596 0.000 0.757 28 G HN 0.649 nan 8.290 nan 0.000 0.560 29 D N -1.026 119.255 120.400 -0.199 0.000 2.363 29 D HA 0.041 4.680 4.640 -0.002 0.000 0.220 29 D C 1.155 177.184 176.300 -0.453 0.000 0.994 29 D CA 0.664 54.496 54.000 -0.280 0.000 0.890 29 D CB 0.171 40.815 40.800 -0.260 0.000 0.906 29 D HN 0.506 nan 8.370 nan 0.000 0.530 30 Y N -0.993 119.166 120.300 -0.235 0.000 2.736 30 Y HA 0.096 4.644 4.550 -0.003 0.000 0.272 30 Y C 2.323 178.042 175.900 -0.300 0.000 1.118 30 Y CA -0.135 57.848 58.100 -0.196 0.000 1.248 30 Y CB -0.216 38.173 38.460 -0.120 0.000 1.437 30 Y HN -0.045 nan 8.280 nan 0.000 0.481 31 c N 0.544 118.944 118.600 -0.332 0.000 2.468 31 c HA 0.265 4.833 4.570 -0.002 0.000 0.277 31 c C 2.109 175.733 174.090 -0.778 0.000 1.400 31 c CA 0.402 56.339 56.329 -0.653 0.000 1.770 31 c CB -1.486 40.392 42.510 -1.054 0.000 1.905 31 c HN 0.590 nan 8.230 nan 0.000 0.519 32 G N 0.588 108.937 108.800 -0.751 0.000 2.467 32 G HA2 0.177 4.136 3.960 -0.002 0.000 0.243 32 G HA3 0.177 4.136 3.960 -0.002 0.000 0.243 32 G C -0.104 174.697 174.900 -0.166 0.000 1.521 32 G CA -0.418 44.457 45.100 -0.376 0.000 1.055 32 G HN 0.426 nan 8.290 nan 0.000 0.553 33 K N -0.132 120.217 120.400 -0.085 0.000 2.355 33 K HA 0.375 4.694 4.320 -0.002 0.000 0.270 33 K C 1.102 177.625 176.600 -0.128 0.000 1.003 33 K CA 0.845 57.092 56.287 -0.066 0.000 0.957 33 K CB 0.762 33.242 32.500 -0.033 0.000 0.939 33 K HN 0.880 nan 8.250 nan 0.000 0.482 34 G N 1.273 110.003 108.800 -0.118 0.000 2.399 34 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.216 34 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.216 34 G C 0.422 175.236 174.900 -0.144 0.000 1.096 34 G CA -0.120 44.878 45.100 -0.170 0.000 0.650 34 G HN 0.744 nan 8.290 nan 0.000 0.512 35 c N 2.620 121.139 118.600 -0.134 0.000 2.155 35 c HA 0.293 4.862 4.570 -0.002 0.000 0.396 35 c C 2.057 176.110 174.090 -0.062 0.000 1.545 35 c CA 1.668 57.938 56.329 -0.098 0.000 1.442 35 c CB -0.364 42.084 42.510 -0.104 0.000 2.553 35 c HN 0.652 nan 8.230 nan 0.000 0.598 36 Q N 3.791 123.560 119.800 -0.051 0.000 2.392 36 Q HA 0.177 4.515 4.340 -0.002 0.000 0.219 36 Q C 0.554 176.533 176.000 -0.035 0.000 0.895 36 Q CA 0.588 56.366 55.803 -0.041 0.000 0.929 36 Q CB 0.135 28.848 28.738 -0.042 0.000 1.077 36 Q HN 0.982 nan 8.270 nan 0.000 0.532 37 N N -1.886 116.793 118.700 -0.034 0.000 3.501 37 N HA 0.359 5.098 4.740 -0.002 0.000 0.235 37 N C -0.400 175.090 175.510 -0.033 0.000 1.442 37 N CA -0.182 52.841 53.050 -0.044 0.000 0.872 37 N CB 0.982 39.427 38.487 -0.070 0.000 1.414 37 N HN 0.082 nan 8.380 nan 0.000 0.485 38 G N -0.346 108.428 108.800 -0.042 0.000 2.548 38 G HA2 0.249 4.207 3.960 -0.002 0.000 0.208 38 G HA3 0.249 4.207 3.960 -0.002 0.000 0.208 38 G C -0.347 174.606 174.900 0.089 0.000 1.308 38 G CA -0.011 45.091 45.100 0.003 0.000 0.924 38 G HN 1.387 nan 8.290 nan 0.000 0.540 39 A N -0.435 122.436 122.820 0.084 0.000 3.051 39 A HA 0.483 4.802 4.320 -0.002 0.000 0.257 39 A C 1.084 178.727 177.584 0.098 0.000 1.785 39 A CA 0.802 52.896 52.037 0.095 0.000 1.420 39 A CB -1.337 17.720 19.000 0.095 0.000 1.063 39 A HN 1.597 nan 8.150 nan 0.000 0.630 40 c N 0.678 119.319 118.600 0.068 0.000 2.611 40 c HA -0.029 4.540 4.570 -0.002 0.000 0.416 40 c C 1.440 175.649 174.090 0.198 0.000 1.366 40 c CA -0.237 56.123 56.329 0.051 0.000 1.761 40 c CB -0.952 41.580 42.510 0.036 0.000 2.619 40 c HN 0.857 nan 8.230 nan 0.000 0.606 41 W N 1.703 123.007 121.300 0.006 0.000 2.374 41 W HA -0.018 4.640 4.660 -0.003 0.000 0.288 41 W C 1.325 177.843 176.519 -0.001 0.000 1.218 41 W CA 0.947 58.292 57.345 0.000 0.000 1.245 41 W CB -1.054 28.410 29.460 0.006 0.000 1.126 41 W HN 0.512 nan 8.180 nan 0.000 0.545 42 T N 0.988 115.674 114.554 0.221 0.000 3.042 42 T HA 0.283 4.631 4.350 -0.002 0.000 0.356 42 T C 0.171 174.941 174.700 0.116 0.000 1.233 42 T CA -0.378 61.806 62.100 0.139 0.000 1.038 42 T CB 0.736 69.673 68.868 0.116 0.000 1.089 42 T HN -0.284 nan 8.240 nan 0.000 0.531 43 S N 3.263 119.030 115.700 0.113 0.000 2.571 43 S HA 0.001 4.469 4.470 -0.002 0.000 0.298 43 S C 0.737 175.418 174.600 0.136 0.000 1.280 43 S CA 0.065 58.329 58.200 0.108 0.000 1.052 43 S CB 0.259 63.526 63.200 0.110 0.000 0.799 43 S HN 0.510 nan 8.310 nan 0.000 0.501 44 K N 2.429 122.887 120.400 0.096 0.000 2.298 44 K HA 0.235 4.553 4.320 -0.002 0.000 0.280 44 K C 0.620 177.269 176.600 0.080 0.000 1.032 44 K CA -0.517 55.814 56.287 0.073 0.000 0.958 44 K CB 0.457 32.981 32.500 0.039 0.000 0.978 44 K HN 0.329 nan 8.250 nan 0.000 0.472 45 R N 0.831 121.355 120.500 0.040 0.000 2.747 45 R HA 0.374 4.712 4.340 -0.002 0.000 0.278 45 R C 0.284 176.580 176.300 -0.006 0.000 1.153 45 R CA -0.374 55.711 56.100 -0.025 0.000 1.206 45 R CB -0.237 30.026 30.300 -0.061 0.000 1.161 45 R HN 1.051 nan 8.270 nan 0.000 0.589 46 c N -5.307 113.279 118.600 -0.024 0.000 3.132 46 c HA 0.648 5.217 4.570 -0.002 0.000 0.336 46 c C 0.631 174.717 174.090 -0.007 0.000 1.387 46 c CA -0.401 55.927 56.329 -0.001 0.000 1.202 46 c CB 0.279 42.806 42.510 0.027 0.000 1.451 46 c HN 1.125 nan 8.230 nan 0.000 0.433 47 G N 1.161 109.962 108.800 0.003 0.000 2.633 47 G HA2 0.003 3.962 3.960 -0.002 0.000 0.263 47 G HA3 0.003 3.962 3.960 -0.002 0.000 0.263 47 G C 1.037 175.931 174.900 -0.009 0.000 1.310 47 G CA 1.444 46.544 45.100 -0.000 0.000 0.914 47 G HN 2.695 nan 8.290 nan 0.000 0.569 48 S N -1.309 114.385 115.700 -0.010 0.000 2.402 48 S HA -0.226 4.242 4.470 -0.002 0.000 0.233 48 S C 2.073 176.666 174.600 -0.012 0.000 1.030 48 S CA 2.426 60.620 58.200 -0.011 0.000 1.003 48 S CB -0.288 62.906 63.200 -0.011 0.000 0.813 48 S HN 0.768 nan 8.310 nan 0.000 0.477 49 Q N 1.561 121.351 119.800 -0.018 0.000 2.224 49 Q HA 0.340 4.679 4.340 -0.002 0.000 0.203 49 Q C 1.183 177.165 176.000 -0.029 0.000 0.970 49 Q CA 1.304 57.092 55.803 -0.024 0.000 0.865 49 Q CB -0.276 28.435 28.738 -0.046 0.000 0.922 49 Q HN 0.770 nan 8.270 nan 0.000 0.445 50 A N -0.658 122.146 122.820 -0.027 0.000 3.248 50 A HA 0.581 4.900 4.320 -0.002 0.000 0.315 50 A C 0.774 178.349 177.584 -0.014 0.000 0.974 50 A CA -0.045 51.978 52.037 -0.022 0.000 0.939 50 A CB -0.580 18.404 19.000 -0.027 0.000 1.061 50 A HN 0.263 nan 8.150 nan 0.000 0.481 51 G N -0.188 108.605 108.800 -0.011 0.000 2.309 51 G HA2 0.056 4.014 3.960 -0.002 0.000 0.286 51 G HA3 0.056 4.014 3.960 -0.002 0.000 0.286 51 G C 1.544 176.439 174.900 -0.009 0.000 1.002 51 G CA 1.309 46.404 45.100 -0.009 0.000 0.786 51 G HN 2.436 nan 8.290 nan 0.000 0.511 52 G N -1.753 107.042 108.800 -0.009 0.000 2.141 52 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.231 52 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.231 52 G C 0.383 175.279 174.900 -0.006 0.000 0.984 52 G CA 0.715 45.811 45.100 -0.007 0.000 0.660 52 G HN 0.896 nan 8.290 nan 0.000 0.525 53 K N 1.302 121.699 120.400 -0.005 0.000 2.319 53 K HA 0.401 4.720 4.320 -0.002 0.000 0.265 53 K C 0.943 177.544 176.600 0.001 0.000 1.000 53 K CA 0.842 57.126 56.287 -0.004 0.000 0.943 53 K CB 0.445 32.942 32.500 -0.005 0.000 0.950 53 K HN 0.401 nan 8.250 nan 0.000 0.485 54 T N -1.481 113.072 114.554 -0.001 0.000 2.928 54 T HA 0.282 4.631 4.350 -0.002 0.000 0.284 54 T C 0.225 174.924 174.700 -0.002 0.000 1.008 54 T CA -0.978 61.123 62.100 0.002 0.000 1.057 54 T CB 0.875 69.742 68.868 -0.003 0.000 1.018 54 T HN 0.471 nan 8.240 nan 0.000 0.493 55 c N 3.607 122.209 118.600 0.004 0.000 2.452 55 c HA 0.486 5.054 4.570 -0.002 0.000 0.379 55 c C -1.693 172.350 174.090 -0.078 0.000 1.275 55 c CA -0.877 55.446 56.329 -0.010 0.000 2.056 55 c CB -0.112 42.420 42.510 0.036 0.000 2.506 55 c HN 0.736 nan 8.230 nan 0.000 0.560 56 P HA 0.134 nan 4.420 nan 0.000 0.272 56 P C 0.183 177.250 177.300 -0.387 0.000 1.254 56 P CA 0.333 63.320 63.100 -0.189 0.000 0.795 56 P CB 0.266 31.868 31.700 -0.163 0.000 1.022 57 N N -0.579 117.916 118.700 -0.342 0.000 2.644 57 N HA -0.256 4.483 4.740 -0.002 0.000 0.248 57 N C -0.709 174.620 175.510 -0.301 0.000 1.150 57 N CA 1.110 53.931 53.050 -0.381 0.000 0.727 57 N CB -2.217 35.929 38.487 -0.568 0.000 1.091 57 N HN 0.432 nan 8.380 nan 0.000 0.556 58 N N -0.965 117.632 118.700 -0.171 0.000 2.699 58 N HA -0.204 4.535 4.740 -0.002 0.000 0.257 58 N C -1.056 174.530 175.510 0.128 0.000 1.077 58 N CA 0.936 53.997 53.050 0.018 0.000 0.702 58 N CB -1.381 37.166 38.487 0.100 0.000 0.886 58 N HN 0.700 nan 8.380 nan 0.000 0.549 59 H N -1.058 117.956 119.070 -0.094 0.000 2.533 59 H HA 0.433 4.987 4.556 -0.003 0.000 0.343 59 H C 0.244 175.564 175.328 -0.013 0.000 1.160 59 H CA -0.771 55.088 56.048 -0.316 0.000 1.218 59 H CB 1.280 30.765 29.762 -0.463 0.000 1.566 59 H HN 0.239 nan 8.280 nan 0.000 0.522 60 c N 1.477 120.216 118.600 0.231 0.000 2.539 60 c HA 0.143 4.711 4.570 -0.002 0.000 0.392 60 c C 0.670 174.887 174.090 0.212 0.000 1.269 60 c CA -0.565 55.919 56.329 0.259 0.000 2.250 60 c CB -0.191 42.527 42.510 0.348 0.000 2.584 60 c HN 0.724 nan 8.230 nan 0.000 0.589 61 c N 4.713 123.428 118.600 0.191 0.000 2.239 61 c HA 0.563 5.132 4.570 -0.002 0.000 0.323 61 c C 0.882 175.089 174.090 0.195 0.000 1.205 61 c CA -0.450 55.990 56.329 0.184 0.000 1.584 61 c CB -1.374 41.200 42.510 0.106 0.000 2.201 61 c HN 1.083 nan 8.230 nan 0.000 0.475 62 S N 4.623 120.497 115.700 0.291 0.000 2.580 62 S HA 0.031 4.500 4.470 -0.002 0.000 0.261 62 S C 1.257 175.873 174.600 0.025 0.000 1.366 62 S CA 0.340 58.622 58.200 0.136 0.000 0.996 62 S CB 0.551 63.782 63.200 0.051 0.000 0.902 62 S HN 0.918 nan 8.310 nan 0.000 0.566 63 Q N -0.095 119.624 119.800 -0.134 0.000 2.364 63 Q HA -0.162 4.177 4.340 -0.002 0.000 0.209 63 Q C 0.674 176.501 176.000 -0.289 0.000 0.977 63 Q CA 1.532 57.181 55.803 -0.258 0.000 0.885 63 Q CB -0.666 27.822 28.738 -0.416 0.000 0.941 63 Q HN 0.894 nan 8.270 nan 0.000 0.464 64 Y N 0.574 120.901 120.300 0.045 0.000 2.482 64 Y HA 0.306 4.855 4.550 -0.003 0.000 0.270 64 Y C 1.326 177.207 175.900 -0.032 0.000 1.152 64 Y CA 0.283 58.421 58.100 0.063 0.000 1.292 64 Y CB 0.663 39.223 38.460 0.166 0.000 1.070 64 Y HN 0.288 nan 8.280 nan 0.000 0.528 65 G N 0.498 109.339 108.800 0.068 0.000 2.325 65 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.248 65 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.248 65 G C -0.680 174.090 174.900 -0.217 0.000 1.108 65 G CA -0.361 44.695 45.100 -0.074 0.000 0.881 65 G HN 0.544 nan 8.290 nan 0.000 0.494 66 H N -1.608 117.583 119.070 0.201 0.000 2.806 66 H HA 0.587 5.142 4.556 -0.002 0.000 0.367 66 H C 0.050 175.545 175.328 0.278 0.000 1.136 66 H CA -0.578 55.610 56.048 0.233 0.000 1.178 66 H CB 1.578 31.527 29.762 0.313 0.000 1.718 66 H HN 0.373 nan 8.280 nan 0.000 0.540 67 c N 2.570 121.311 118.600 0.235 0.000 2.401 67 c HA 0.885 5.454 4.570 -0.002 0.000 0.365 67 c C 1.122 174.961 174.090 -0.419 0.000 1.250 67 c CA 0.151 56.493 56.329 0.022 0.000 2.131 67 c CB 0.079 42.620 42.510 0.052 0.000 2.445 67 c HN 1.034 nan 8.230 nan 0.000 0.550 68 G N 1.198 109.557 108.800 -0.735 0.000 2.335 68 G HA2 0.559 4.518 3.960 -0.002 0.000 0.291 68 G HA3 0.559 4.518 3.960 -0.002 0.000 0.291 68 G C -2.023 172.412 174.900 -0.774 0.000 1.261 68 G CA -0.253 44.123 45.100 -1.206 0.000 0.871 68 G HN 0.345 nan 8.290 nan 0.000 0.491 69 F N 0.337 119.989 119.950 -0.497 0.000 2.588 69 F HA 0.839 5.364 4.527 -0.003 0.000 0.310 69 F C 0.656 176.493 175.800 0.063 0.000 1.082 69 F CA -0.232 57.690 58.000 -0.131 0.000 0.929 69 F CB 1.874 40.791 39.000 -0.139 0.000 1.254 69 F HN 1.774 nan 8.300 nan 0.000 0.455 70 G N 0.727 109.702 108.800 0.292 0.000 2.539 70 G HA2 0.434 4.393 3.960 -0.002 0.000 0.686 70 G HA3 0.434 4.393 3.960 -0.002 0.000 0.686 70 G C 0.497 175.513 174.900 0.194 0.000 1.258 70 G CA -0.166 45.051 45.100 0.196 0.000 0.846 70 G HN 1.312 nan 8.290 nan 0.000 0.647 71 A N 0.310 123.193 122.820 0.106 0.000 1.942 71 A HA -0.293 4.026 4.320 -0.002 0.000 0.227 71 A C 2.236 179.854 177.584 0.057 0.000 1.445 71 A CA 2.953 55.031 52.037 0.067 0.000 0.704 71 A CB -0.645 18.380 19.000 0.042 0.000 0.841 71 A HN 1.378 nan 8.150 nan 0.000 0.495 72 E N -1.655 118.567 120.200 0.036 0.000 2.204 72 E HA -0.169 4.179 4.350 -0.002 0.000 0.194 72 E C 1.715 178.193 176.600 -0.203 0.000 0.989 72 E CA 1.559 57.895 56.400 -0.107 0.000 0.824 72 E CB -0.457 29.109 29.700 -0.223 0.000 0.756 72 E HN 0.876 nan 8.360 nan 0.000 0.477 73 Y N 0.050 120.409 120.300 0.099 0.000 2.353 73 Y HA 0.066 4.614 4.550 -0.003 0.000 0.294 73 Y C 2.553 178.518 175.900 0.108 0.000 1.135 73 Y CA 0.543 58.712 58.100 0.114 0.000 1.176 73 Y CB -0.215 38.324 38.460 0.131 0.000 1.124 73 Y HN 0.027 nan 8.280 nan 0.000 0.537 74 c N -0.125 118.638 118.600 0.271 0.000 2.533 74 c HA 0.244 4.812 4.570 -0.002 0.000 0.272 74 c C 2.278 176.425 174.090 0.094 0.000 1.371 74 c CA 0.335 56.769 56.329 0.174 0.000 1.758 74 c CB -1.417 41.182 42.510 0.148 0.000 1.972 74 c HN 0.630 nan 8.230 nan 0.000 0.522 75 G N 0.691 109.534 108.800 0.072 0.000 2.913 75 G HA2 0.409 4.367 3.960 -0.002 0.000 0.145 75 G HA3 0.409 4.367 3.960 -0.002 0.000 0.145 75 G C 0.330 175.244 174.900 0.023 0.000 1.801 75 G CA 0.536 45.658 45.100 0.037 0.000 1.033 75 G HN 0.606 nan 8.290 nan 0.000 0.495 76 A N -1.918 120.903 122.820 0.002 0.000 2.388 76 A HA 0.541 4.859 4.320 -0.002 0.000 0.257 76 A C 1.430 178.987 177.584 -0.044 0.000 1.095 76 A CA 1.022 53.050 52.037 -0.015 0.000 0.791 76 A CB 0.023 19.012 19.000 -0.019 0.000 1.029 76 A HN 2.358 nan 8.150 nan 0.000 0.489 77 G N 0.037 108.808 108.800 -0.048 0.000 2.320 77 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.242 77 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.242 77 G C 1.013 175.887 174.900 -0.043 0.000 1.033 77 G CA 0.428 45.479 45.100 -0.082 0.000 0.620 77 G HN 1.993 nan 8.290 nan 0.000 0.517 78 c N 3.245 121.843 118.600 -0.003 0.000 1.759 78 c HA 0.244 4.813 4.570 -0.002 0.000 0.462 78 c C 2.167 176.278 174.090 0.035 0.000 1.412 78 c CA 1.322 57.676 56.329 0.043 0.000 1.599 78 c CB -1.314 41.239 42.510 0.071 0.000 2.952 78 c HN 0.683 nan 8.230 nan 0.000 0.615 79 Q N 4.116 123.934 119.800 0.029 0.000 2.444 79 Q HA 0.346 4.684 4.340 -0.002 0.000 0.206 79 Q C 0.810 176.831 176.000 0.036 0.000 0.948 79 Q CA 0.608 56.424 55.803 0.021 0.000 0.946 79 Q CB 0.170 28.911 28.738 0.004 0.000 1.027 79 Q HN 0.846 nan 8.270 nan 0.000 0.513 80 G N -1.222 107.614 108.800 0.060 0.000 2.506 80 G HA2 0.490 4.448 3.960 -0.002 0.000 0.292 80 G HA3 0.490 4.448 3.960 -0.002 0.000 0.292 80 G C -0.544 174.411 174.900 0.091 0.000 1.425 80 G CA -0.167 44.970 45.100 0.061 0.000 0.788 80 G HN 0.501 nan 8.290 nan 0.000 0.490 81 G N -0.603 108.247 108.800 0.084 0.000 2.681 81 G HA2 0.078 4.036 3.960 -0.002 0.000 0.220 81 G HA3 0.078 4.036 3.960 -0.002 0.000 0.220 81 G C -2.470 172.502 174.900 0.120 0.000 1.353 81 G CA 0.022 45.193 45.100 0.119 0.000 0.872 81 G HN 1.032 nan 8.290 nan 0.000 0.557 82 P HA 0.343 nan 4.420 nan 0.000 0.235 82 P C 0.490 177.843 177.300 0.088 0.000 1.720 82 P CA -0.394 62.769 63.100 0.105 0.000 1.003 82 P CB -0.554 31.214 31.700 0.114 0.000 1.968 83 c N 1.261 119.910 118.600 0.082 0.000 2.611 83 c HA 0.044 4.612 4.570 -0.002 0.000 0.416 83 c C 2.379 176.501 174.090 0.052 0.000 1.366 83 c CA -0.052 56.322 56.329 0.075 0.000 1.761 83 c CB -0.706 41.845 42.510 0.069 0.000 2.619 83 c HN 0.485 nan 8.230 nan 0.000 0.606 84 R N 1.612 122.141 120.500 0.048 0.000 2.152 84 R HA -0.042 4.297 4.340 -0.002 0.000 0.232 84 R C 0.956 177.277 176.300 0.035 0.000 1.117 84 R CA 1.256 57.374 56.100 0.031 0.000 0.981 84 R CB -0.071 30.246 30.300 0.028 0.000 0.870 84 R HN 0.870 nan 8.270 nan 0.000 0.451 85 A N 1.333 124.181 122.820 0.046 0.000 2.327 85 A HA 0.168 4.487 4.320 -0.002 0.000 0.283 85 A C -0.862 176.774 177.584 0.086 0.000 1.127 85 A CA -0.815 51.256 52.037 0.058 0.000 0.810 85 A CB 0.428 19.464 19.000 0.060 0.000 1.066 85 A HN 0.202 nan 8.150 nan 0.000 0.492 86 D N 1.825 122.292 120.400 0.111 0.000 2.450 86 D HA 0.182 4.820 4.640 -0.002 0.000 0.247 86 D C -0.297 176.178 176.300 0.291 0.000 1.162 86 D CA 0.514 54.633 54.000 0.200 0.000 0.879 86 D CB 0.450 41.327 40.800 0.128 0.000 1.163 86 D HN 0.261 nan 8.370 nan 0.000 0.472 87 I N 2.045 122.755 120.570 0.234 0.000 2.474 87 I HA 0.059 4.228 4.170 -0.002 0.000 0.287 87 I C 1.087 177.274 176.117 0.118 0.000 1.048 87 I CA -0.083 61.303 61.300 0.143 0.000 1.383 87 I CB 0.516 38.557 38.000 0.069 0.000 1.412 87 I HN -0.018 nan 8.210 nan 0.000 0.531 88 K N 5.384 125.770 120.400 -0.023 0.000 2.123 88 K HA 0.816 5.135 4.320 -0.002 0.000 0.259 88 K C -0.822 175.682 176.600 -0.159 0.000 0.960 88 K CA -0.603 55.532 56.287 -0.252 0.000 0.872 88 K CB 1.588 33.940 32.500 -0.247 0.000 1.079 88 K HN 0.897 nan 8.250 nan 0.000 0.440 89 c N -1.471 117.012 118.600 -0.195 0.000 3.259 89 c HA 0.874 5.442 4.570 -0.002 0.000 0.344 89 c C 0.394 174.425 174.090 -0.098 0.000 1.401 89 c CA -0.105 56.160 56.329 -0.106 0.000 1.219 89 c CB 0.380 42.854 42.510 -0.060 0.000 1.521 89 c HN 1.069 nan 8.230 nan 0.000 0.455 90 G N 1.199 109.959 108.800 -0.067 0.000 2.568 90 G HA2 0.086 4.044 3.960 -0.002 0.000 0.222 90 G HA3 0.086 4.044 3.960 -0.002 0.000 0.222 90 G C 0.837 175.706 174.900 -0.051 0.000 1.321 90 G CA 0.685 45.751 45.100 -0.057 0.000 0.893 90 G HN 2.604 nan 8.290 nan 0.000 0.569 91 S N -0.718 114.957 115.700 -0.043 0.000 2.440 91 S HA -0.156 4.312 4.470 -0.002 0.000 0.238 91 S C 2.021 176.605 174.600 -0.027 0.000 1.010 91 S CA 2.421 60.602 58.200 -0.031 0.000 0.972 91 S CB -0.163 63.023 63.200 -0.025 0.000 0.774 91 S HN 0.765 nan 8.310 nan 0.000 0.501 92 Q N 1.439 121.217 119.800 -0.036 0.000 2.163 92 Q HA 0.415 4.753 4.340 -0.002 0.000 0.198 92 Q C 1.900 177.872 176.000 -0.047 0.000 0.954 92 Q CA 1.294 57.076 55.803 -0.035 0.000 0.851 92 Q CB -0.347 28.363 28.738 -0.046 0.000 0.928 92 Q HN 0.711 nan 8.270 nan 0.000 0.459 93 A N -0.248 122.533 122.820 -0.065 0.000 2.577 93 A HA 0.550 4.869 4.320 -0.002 0.000 0.280 93 A C 0.866 178.425 177.584 -0.043 0.000 1.331 93 A CA 0.253 52.254 52.037 -0.060 0.000 0.935 93 A CB -0.559 18.391 19.000 -0.083 0.000 1.082 93 A HN 0.328 nan 8.150 nan 0.000 0.525 94 G N -1.397 107.382 108.800 -0.035 0.000 2.212 94 G HA2 0.168 4.127 3.960 -0.002 0.000 0.255 94 G HA3 0.168 4.127 3.960 -0.002 0.000 0.255 94 G C 1.364 176.244 174.900 -0.033 0.000 1.062 94 G CA 0.602 45.684 45.100 -0.029 0.000 0.815 94 G HN 2.107 nan 8.290 nan 0.000 0.497 95 G N -0.908 107.869 108.800 -0.038 0.000 2.168 95 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.263 95 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.263 95 G C 0.577 175.450 174.900 -0.045 0.000 0.977 95 G CA 1.191 46.267 45.100 -0.041 0.000 0.659 95 G HN 1.422 nan 8.290 nan 0.000 0.533 96 K N 0.914 121.287 120.400 -0.045 0.000 2.472 96 K HA 0.254 4.573 4.320 -0.002 0.000 0.280 96 K C 0.804 177.375 176.600 -0.047 0.000 1.028 96 K CA 0.045 56.305 56.287 -0.045 0.000 1.045 96 K CB -0.075 32.398 32.500 -0.044 0.000 0.902 96 K HN 0.410 nan 8.250 nan 0.000 0.478 97 L N 3.510 124.705 121.223 -0.048 0.000 2.421 97 L HA 0.269 4.608 4.340 -0.002 0.000 0.263 97 L C 0.347 177.196 176.870 -0.035 0.000 1.122 97 L CA -1.107 53.704 54.840 -0.049 0.000 0.804 97 L CB 1.091 43.110 42.059 -0.067 0.000 1.150 97 L HN 0.595 nan 8.230 nan 0.000 0.457 98 c N 2.029 120.614 118.600 -0.025 0.000 2.536 98 c HA 0.339 4.907 4.570 -0.002 0.000 0.396 98 c C -1.609 172.473 174.090 -0.014 0.000 1.279 98 c CA -0.852 55.468 56.329 -0.015 0.000 2.148 98 c CB 0.029 42.535 42.510 -0.007 0.000 2.584 98 c HN 0.524 nan 8.230 nan 0.000 0.579 99 P HA 0.183 nan 4.420 nan 0.000 0.276 99 P C -0.570 176.731 177.300 0.002 0.000 1.244 99 P CA -0.006 63.091 63.100 -0.005 0.000 0.801 99 P CB 0.337 32.038 31.700 0.001 0.000 1.006 100 N N 1.083 119.787 118.700 0.005 0.000 2.714 100 N HA -0.188 4.550 4.740 -0.002 0.000 0.253 100 N C -0.269 175.253 175.510 0.021 0.000 1.024 100 N CA 0.795 53.851 53.050 0.011 0.000 0.726 100 N CB -2.120 36.371 38.487 0.007 0.000 0.908 100 N HN 0.489 nan 8.380 nan 0.000 0.542 101 N N -2.046 116.676 118.700 0.037 0.000 2.696 101 N HA -0.237 4.501 4.740 -0.002 0.000 0.249 101 N C -0.255 175.284 175.510 0.049 0.000 1.090 101 N CA 0.815 53.909 53.050 0.074 0.000 0.716 101 N CB -0.696 37.855 38.487 0.106 0.000 1.020 101 N HN 0.500 nan 8.380 nan 0.000 0.548 102 L N 0.189 121.423 121.223 0.018 0.000 2.453 102 L HA 0.159 4.497 4.340 -0.002 0.000 0.261 102 L C 0.945 177.827 176.870 0.019 0.000 1.179 102 L CA -0.032 54.804 54.840 -0.005 0.000 0.813 102 L CB 0.916 42.950 42.059 -0.042 0.000 1.110 102 L HN 0.176 nan 8.230 nan 0.000 0.466 103 c N 1.506 120.121 118.600 0.026 0.000 2.347 103 c HA 0.195 4.763 4.570 -0.002 0.000 0.353 103 c C 0.660 174.810 174.090 0.099 0.000 1.273 103 c CA -1.055 55.319 56.329 0.075 0.000 1.861 103 c CB 0.373 42.956 42.510 0.122 0.000 2.420 103 c HN 0.783 nan 8.230 nan 0.000 0.542 104 c N 5.851 124.497 118.600 0.078 0.000 2.349 104 c HA 0.464 5.032 4.570 -0.002 0.000 0.348 104 c C 1.200 175.344 174.090 0.090 0.000 1.223 104 c CA -0.157 56.220 56.329 0.080 0.000 1.746 104 c CB -1.605 40.915 42.510 0.016 0.000 2.360 104 c HN 1.086 nan 8.230 nan 0.000 0.533 105 S N 4.720 120.531 115.700 0.186 0.000 2.612 105 S HA 0.042 4.511 4.470 -0.002 0.000 0.253 105 S C 1.093 175.598 174.600 -0.159 0.000 1.346 105 S CA 0.203 58.429 58.200 0.043 0.000 0.976 105 S CB 0.477 63.748 63.200 0.119 0.000 0.949 105 S HN 0.878 nan 8.310 nan 0.000 0.584 106 Q N -0.583 118.915 119.800 -0.503 0.000 2.297 106 Q HA -0.012 4.327 4.340 -0.002 0.000 0.204 106 Q C 1.006 176.698 176.000 -0.514 0.000 0.962 106 Q CA 1.001 56.419 55.803 -0.642 0.000 0.879 106 Q CB -0.538 27.651 28.738 -0.915 0.000 0.947 106 Q HN 0.911 nan 8.270 nan 0.000 0.462 107 W N 1.188 122.542 121.300 0.090 0.000 3.377 107 W HA 0.346 5.004 4.660 -0.002 0.000 0.277 107 W C 0.784 177.417 176.519 0.190 0.000 1.311 107 W CA -0.109 57.328 57.345 0.153 0.000 1.703 107 W CB 0.210 29.779 29.460 0.182 0.000 1.095 107 W HN 0.299 nan 8.180 nan 0.000 0.715 108 G N 0.396 109.282 108.800 0.144 0.000 2.198 108 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.257 108 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.257 108 G C -0.808 173.846 174.900 -0.410 0.000 1.042 108 G CA -0.280 44.747 45.100 -0.122 0.000 0.791 108 G HN 0.378 nan 8.290 nan 0.000 0.502 109 Y N -1.121 119.299 120.300 0.199 0.000 2.354 109 Y HA 0.471 5.020 4.550 -0.002 0.000 0.330 109 Y C 1.014 177.073 175.900 0.265 0.000 1.011 109 Y CA -1.251 56.985 58.100 0.227 0.000 1.099 109 Y CB 1.089 39.719 38.460 0.284 0.000 1.179 109 Y HN 0.289 nan 8.280 nan 0.000 0.442 110 c N 3.014 121.736 118.600 0.204 0.000 2.633 110 c HA 0.607 5.176 4.570 -0.002 0.000 0.415 110 c C 1.089 175.030 174.090 -0.247 0.000 1.393 110 c CA 0.319 56.670 56.329 0.036 0.000 1.700 110 c CB -1.195 41.315 42.510 -0.001 0.000 2.541 110 c HN 1.035 nan 8.230 nan 0.000 0.603 111 G N 2.531 110.994 108.800 -0.562 0.000 2.554 111 G HA2 0.638 4.597 3.960 -0.002 0.000 0.306 111 G HA3 0.638 4.597 3.960 -0.002 0.000 0.306 111 G C -1.972 172.522 174.900 -0.676 0.000 1.320 111 G CA -0.571 43.706 45.100 -1.372 0.000 0.800 111 G HN 0.609 nan 8.290 nan 0.000 0.481 112 L N 0.066 120.998 121.223 -0.484 0.000 2.464 112 L HA 0.752 5.091 4.340 -0.002 0.000 0.266 112 L C 0.318 177.265 176.870 0.127 0.000 0.965 112 L CA -0.042 54.760 54.840 -0.062 0.000 0.833 112 L CB 2.100 44.127 42.059 -0.053 0.000 1.296 112 L HN 1.602 nan 8.230 nan 0.000 0.405 113 G N 0.572 109.496 108.800 0.206 0.000 2.347 113 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.477 113 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.477 113 G C 0.427 175.455 174.900 0.214 0.000 1.349 113 G CA -0.062 45.166 45.100 0.214 0.000 1.000 113 G HN 0.751 nan 8.290 nan 0.000 0.605 114 S N -0.333 115.445 115.700 0.130 0.000 2.372 114 S HA -0.232 4.236 4.470 -0.002 0.000 0.227 114 S C 1.791 176.424 174.600 0.054 0.000 1.044 114 S CA 2.576 60.823 58.200 0.078 0.000 1.050 114 S CB -0.468 62.761 63.200 0.048 0.000 0.901 114 S HN 0.780 nan 8.310 nan 0.000 0.447 115 E N 0.955 121.159 120.200 0.006 0.000 2.209 115 E HA -0.009 4.339 4.350 -0.002 0.000 0.196 115 E C 1.497 177.927 176.600 -0.283 0.000 0.993 115 E CA 1.588 57.869 56.400 -0.199 0.000 0.819 115 E CB -0.362 29.078 29.700 -0.432 0.000 0.745 115 E HN 0.813 nan 8.360 nan 0.000 0.477 116 F N -1.816 118.168 119.950 0.057 0.000 2.453 116 F HA 0.119 4.644 4.527 -0.003 0.000 0.284 116 F C 1.971 177.776 175.800 0.010 0.000 1.065 116 F CA -0.044 57.981 58.000 0.042 0.000 1.411 116 F CB -0.366 38.671 39.000 0.063 0.000 1.131 116 F HN 0.019 nan 8.300 nan 0.000 0.582 117 c N 0.494 119.225 118.600 0.219 0.000 2.467 117 c HA 0.250 4.818 4.570 -0.002 0.000 0.279 117 c C 2.379 176.504 174.090 0.059 0.000 1.347 117 c CA 0.269 56.668 56.329 0.116 0.000 1.748 117 c CB -1.598 40.975 42.510 0.105 0.000 1.977 117 c HN 0.501 nan 8.230 nan 0.000 0.501 118 G N 0.832 109.659 108.800 0.046 0.000 2.394 118 G HA2 0.120 4.078 3.960 -0.002 0.000 0.256 118 G HA3 0.120 4.078 3.960 -0.002 0.000 0.256 118 G C 0.197 175.092 174.900 -0.009 0.000 1.504 118 G CA -0.074 45.037 45.100 0.018 0.000 1.051 118 G HN 0.524 nan 8.290 nan 0.000 0.550 119 E N 0.483 120.671 120.200 -0.020 0.000 2.414 119 E HA 0.303 4.652 4.350 -0.002 0.000 0.263 119 E C 1.011 177.554 176.600 -0.094 0.000 1.000 119 E CA 0.923 57.298 56.400 -0.041 0.000 0.914 119 E CB 0.398 30.081 29.700 -0.028 0.000 0.948 119 E HN 1.408 nan 8.360 nan 0.000 0.444 120 G N 3.450 112.186 108.800 -0.106 0.000 2.345 120 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.218 120 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.218 120 G C 0.598 175.407 174.900 -0.152 0.000 1.058 120 G CA -0.100 44.891 45.100 -0.181 0.000 0.632 120 G HN 0.936 nan 8.290 nan 0.000 0.508 121 c N 2.318 120.860 118.600 -0.097 0.000 1.898 121 c HA 0.224 4.792 4.570 -0.002 0.000 0.408 121 c C 2.109 176.176 174.090 -0.038 0.000 1.543 121 c CA 1.729 58.033 56.329 -0.041 0.000 1.487 121 c CB -0.279 42.234 42.510 0.006 0.000 2.688 121 c HN 0.667 nan 8.230 nan 0.000 0.577 122 Q N 2.696 122.476 119.800 -0.033 0.000 2.339 122 Q HA 0.130 4.469 4.340 -0.002 0.000 0.205 122 Q C 0.254 176.246 176.000 -0.013 0.000 0.925 122 Q CA 0.927 56.711 55.803 -0.033 0.000 0.898 122 Q CB 0.169 28.878 28.738 -0.047 0.000 1.013 122 Q HN 0.985 nan 8.270 nan 0.000 0.504 123 N N -1.887 116.816 118.700 0.006 0.000 3.127 123 N HA 0.513 5.252 4.740 -0.002 0.000 0.239 123 N C -0.266 175.275 175.510 0.051 0.000 1.407 123 N CA -0.094 52.963 53.050 0.012 0.000 0.891 123 N CB 0.901 39.367 38.487 -0.035 0.000 1.447 123 N HN 0.088 nan 8.380 nan 0.000 0.507 124 G N -0.391 108.467 108.800 0.097 0.000 2.545 124 G HA2 0.304 4.263 3.960 -0.002 0.000 0.216 124 G HA3 0.304 4.263 3.960 -0.002 0.000 0.216 124 G C -0.160 174.868 174.900 0.213 0.000 1.314 124 G CA 0.164 45.364 45.100 0.167 0.000 0.906 124 G HN 1.654 nan 8.290 nan 0.000 0.563 125 A N -0.415 122.476 122.820 0.119 0.000 2.900 125 A HA 0.445 4.764 4.320 -0.002 0.000 0.246 125 A C 1.102 178.708 177.584 0.036 0.000 1.725 125 A CA 0.947 53.007 52.037 0.038 0.000 1.400 125 A CB -1.502 17.501 19.000 0.006 0.000 0.973 125 A HN 1.636 nan 8.150 nan 0.000 0.635 126 c N 1.235 119.868 118.600 0.055 0.000 2.633 126 c HA 0.171 4.739 4.570 -0.002 0.000 0.415 126 c C 2.060 176.165 174.090 0.025 0.000 1.393 126 c CA 0.332 56.688 56.329 0.044 0.000 1.700 126 c CB -0.727 41.809 42.510 0.044 0.000 2.541 126 c HN 0.849 nan 8.230 nan 0.000 0.603 127 S N 1.106 116.823 115.700 0.027 0.000 2.603 127 S HA -0.045 4.424 4.470 -0.002 0.000 0.229 127 S C 0.641 175.252 174.600 0.020 0.000 0.972 127 S CA 0.426 58.638 58.200 0.020 0.000 0.935 127 S CB -0.773 62.442 63.200 0.026 0.000 0.769 127 S HN 0.949 nan 8.310 nan 0.000 0.536 128 T N -0.301 114.266 114.554 0.021 0.000 2.744 128 T HA 0.355 4.703 4.350 -0.002 0.000 0.291 128 T C -0.779 173.938 174.700 0.028 0.000 0.957 128 T CA -0.777 61.335 62.100 0.020 0.000 1.002 128 T CB 1.273 70.149 68.868 0.013 0.000 0.919 128 T HN -0.030 nan 8.240 nan 0.000 0.468 129 D N 3.643 124.064 120.400 0.035 0.000 2.639 129 D HA 0.180 4.819 4.640 -0.002 0.000 0.233 129 D C 0.048 176.381 176.300 0.055 0.000 1.161 129 D CA -0.339 53.692 54.000 0.051 0.000 1.003 129 D CB 0.421 41.263 40.800 0.071 0.000 1.034 129 D HN 0.580 nan 8.370 nan 0.000 0.514 130 K N 1.894 122.321 120.400 0.045 0.000 2.484 130 K HA 0.107 4.426 4.320 -0.002 0.000 0.280 130 K C -2.289 174.343 176.600 0.053 0.000 1.013 130 K CA -1.041 55.270 56.287 0.040 0.000 1.029 130 K CB 0.291 32.808 32.500 0.029 0.000 0.902 130 K HN 0.116 nan 8.250 nan 0.000 0.481 131 P HA 0.009 nan 4.420 nan 0.000 0.271 131 P C -0.481 176.848 177.300 0.048 0.000 1.216 131 P CA -0.499 62.637 63.100 0.061 0.000 0.776 131 P CB 0.500 32.233 31.700 0.054 0.000 0.881 132 c N 0.555 119.186 118.600 0.052 0.000 2.871 132 c HA 0.991 5.559 4.570 -0.002 0.000 0.351 132 c C 0.679 174.783 174.090 0.023 0.000 1.338 132 c CA 0.114 56.464 56.329 0.035 0.000 1.686 132 c CB 0.686 43.220 42.510 0.039 0.000 2.135 132 c HN 0.956 nan 8.230 nan 0.000 0.476 133 G N 1.186 109.991 108.800 0.010 0.000 2.855 133 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.352 133 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.352 133 G C 0.334 175.237 174.900 0.005 0.000 1.415 133 G CA 0.322 45.421 45.100 -0.001 0.000 0.871 133 G HN 1.591 nan 8.290 nan 0.000 0.543 134 K N -0.608 119.792 120.400 0.000 0.000 2.218 134 K HA -0.175 4.144 4.320 -0.002 0.000 0.205 134 K C 1.504 178.111 176.600 0.011 0.000 1.046 134 K CA 2.373 58.662 56.287 0.004 0.000 0.933 134 K CB -0.274 32.226 32.500 0.001 0.000 0.728 134 K HN 0.426 nan 8.250 nan 0.000 0.454 135 D N 1.255 121.665 120.400 0.017 0.000 2.322 135 D HA -0.109 4.529 4.640 -0.002 0.000 0.210 135 D C 0.170 176.486 176.300 0.027 0.000 0.983 135 D CA 1.601 55.617 54.000 0.028 0.000 0.902 135 D CB 0.078 40.904 40.800 0.043 0.000 0.905 135 D HN 0.508 nan 8.370 nan 0.000 0.483 136 A N -1.320 121.513 122.820 0.022 0.000 3.044 136 A HA 0.579 4.897 4.320 -0.002 0.000 0.289 136 A C 1.014 178.607 177.584 0.014 0.000 1.236 136 A CA -0.121 51.928 52.037 0.020 0.000 0.871 136 A CB -0.025 18.990 19.000 0.025 0.000 1.424 136 A HN 0.184 nan 8.150 nan 0.000 0.564 137 G N 0.191 108.998 108.800 0.010 0.000 2.186 137 G HA2 0.089 4.047 3.960 -0.002 0.000 0.266 137 G HA3 0.089 4.047 3.960 -0.002 0.000 0.266 137 G C 1.794 176.696 174.900 0.004 0.000 0.982 137 G CA 1.414 46.518 45.100 0.006 0.000 0.670 137 G HN 2.719 nan 8.290 nan 0.000 0.533 138 G N -1.352 107.451 108.800 0.005 0.000 2.160 138 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.244 138 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.244 138 G C 0.380 175.281 174.900 0.002 0.000 1.022 138 G CA 0.955 46.056 45.100 0.002 0.000 0.741 138 G HN 0.943 nan 8.290 nan 0.000 0.508 139 R N -0.038 120.466 120.500 0.006 0.000 2.640 139 R HA 0.330 4.669 4.340 -0.002 0.000 0.270 139 R C 0.731 177.036 176.300 0.007 0.000 1.024 139 R CA 0.861 56.965 56.100 0.007 0.000 1.085 139 R CB 0.655 30.962 30.300 0.012 0.000 0.963 139 R HN 0.778 nan 8.270 nan 0.000 0.426 140 V N 1.503 121.418 119.914 0.003 0.000 2.459 140 V HA 0.357 4.475 4.120 -0.002 0.000 0.295 140 V C 0.509 176.606 176.094 0.006 0.000 1.029 140 V CA -1.337 60.964 62.300 0.002 0.000 0.874 140 V CB 1.232 33.050 31.823 -0.010 0.000 0.985 140 V HN 0.738 nan 8.190 nan 0.000 0.438 141 c N 3.803 122.416 118.600 0.022 0.000 2.745 141 c HA 0.468 5.037 4.570 -0.002 0.000 0.387 141 c C 1.593 175.673 174.090 -0.018 0.000 1.312 141 c CA 0.350 56.707 56.329 0.047 0.000 2.204 141 c CB -0.056 42.527 42.510 0.122 0.000 2.686 141 c HN 1.139 nan 8.230 nan 0.000 0.705 142 T N -0.777 113.758 114.554 -0.032 0.000 2.824 142 T HA 0.312 4.660 4.350 -0.002 0.000 0.277 142 T C 0.381 174.790 174.700 -0.485 0.000 0.975 142 T CA -0.291 61.713 62.100 -0.160 0.000 0.966 142 T CB 0.112 68.920 68.868 -0.100 0.000 1.054 142 T HN 0.745 nan 8.240 nan 0.000 0.533 143 N N 0.174 118.566 118.700 -0.514 0.000 2.678 143 N HA -0.267 4.471 4.740 -0.002 0.000 0.250 143 N C 0.402 175.538 175.510 -0.624 0.000 1.136 143 N CA 1.159 53.780 53.050 -0.716 0.000 0.757 143 N CB -1.837 35.949 38.487 -1.168 0.000 1.135 143 N HN 0.979 nan 8.380 nan 0.000 0.565 144 N N -2.852 115.626 118.700 -0.371 0.000 2.782 144 N HA -0.234 4.504 4.740 -0.002 0.000 0.251 144 N C -0.906 174.557 175.510 -0.079 0.000 1.101 144 N CA 0.900 53.845 53.050 -0.174 0.000 0.764 144 N CB -1.189 37.226 38.487 -0.120 0.000 1.122 144 N HN 0.469 nan 8.380 nan 0.000 0.561 145 Y N -0.078 120.192 120.300 -0.050 0.000 2.385 145 Y HA 0.213 4.762 4.550 -0.002 0.000 0.346 145 Y C 1.432 177.297 175.900 -0.059 0.000 1.270 145 Y CA -0.747 57.310 58.100 -0.071 0.000 1.472 145 Y CB 0.401 38.801 38.460 -0.101 0.000 1.354 145 Y HN 0.127 nan 8.280 nan 0.000 0.611 146 c N 1.562 120.236 118.600 0.125 0.000 2.369 146 c HA 0.351 4.920 4.570 -0.002 0.000 0.358 146 c C 0.485 174.613 174.090 0.062 0.000 1.274 146 c CA -1.329 55.042 56.329 0.070 0.000 1.935 146 c CB -0.138 42.418 42.510 0.076 0.000 2.431 146 c HN 0.875 nan 8.230 nan 0.000 0.545 147 c N 5.021 123.641 118.600 0.034 0.000 2.347 147 c HA 0.572 5.141 4.570 -0.002 0.000 0.353 147 c C 1.176 175.229 174.090 -0.062 0.000 1.273 147 c CA 0.030 56.367 56.329 0.014 0.000 1.861 147 c CB -0.952 41.558 42.510 -0.001 0.000 2.420 147 c HN 1.107 nan 8.230 nan 0.000 0.542 148 S N 5.963 121.565 115.700 -0.163 0.000 2.397 148 S HA 0.270 4.739 4.470 -0.002 0.000 0.261 148 S C 1.455 175.700 174.600 -0.591 0.000 1.187 148 S CA -0.199 57.695 58.200 -0.510 0.000 1.023 148 S CB 0.216 62.784 63.200 -1.054 0.000 1.103 148 S HN 0.866 nan 8.310 nan 0.000 0.474 149 K N 0.574 120.415 120.400 -0.932 0.000 2.007 149 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 149 K C 2.039 178.488 176.600 -0.252 0.000 1.047 149 K CA 1.623 57.617 56.287 -0.487 0.000 0.937 149 K CB -0.826 31.447 32.500 -0.377 0.000 0.718 149 K HN 0.881 nan 8.250 nan 0.000 0.438 150 W N 0.569 121.866 121.300 -0.005 0.000 2.424 150 W HA 0.132 4.791 4.660 -0.001 0.000 0.264 150 W C 0.920 177.452 176.519 0.023 0.000 1.229 150 W CA 0.314 57.661 57.345 0.003 0.000 1.208 150 W CB -0.850 28.605 29.460 -0.009 0.000 1.127 150 W HN 0.366 nan 8.180 nan 0.000 0.588 151 G N 0.952 109.773 108.800 0.035 0.000 2.341 151 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.278 151 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.278 151 G C -0.329 174.660 174.900 0.148 0.000 1.111 151 G CA 0.029 45.167 45.100 0.064 0.000 0.982 151 G HN 0.597 nan 8.290 nan 0.000 0.502 152 S N -1.187 114.627 115.700 0.190 0.000 2.572 152 S HA 0.648 5.116 4.470 -0.002 0.000 0.274 152 S C 0.438 175.204 174.600 0.276 0.000 1.150 152 S CA -0.072 58.308 58.200 0.300 0.000 0.944 152 S CB 1.008 64.549 63.200 0.567 0.000 1.071 152 S HN 0.976 nan 8.310 nan 0.000 0.479 153 c N 3.425 122.106 118.600 0.136 0.000 2.539 153 c HA 0.981 5.550 4.570 -0.002 0.000 0.392 153 c C 1.242 175.090 174.090 -0.402 0.000 1.269 153 c CA 0.186 56.502 56.329 -0.022 0.000 2.250 153 c CB -0.131 42.397 42.510 0.031 0.000 2.584 153 c HN 1.145 nan 8.230 nan 0.000 0.589 154 G N 1.095 109.439 108.800 -0.760 0.000 2.320 154 G HA2 0.510 4.469 3.960 -0.002 0.000 0.296 154 G HA3 0.510 4.469 3.960 -0.002 0.000 0.296 154 G C -1.913 172.421 174.900 -0.943 0.000 1.306 154 G CA -0.635 43.637 45.100 -1.380 0.000 0.836 154 G HN 0.638 nan 8.290 nan 0.000 0.517 155 I N 0.545 120.716 120.570 -0.665 0.000 2.498 155 I HA 0.750 4.918 4.170 -0.002 0.000 0.290 155 I C 0.467 176.630 176.117 0.077 0.000 1.032 155 I CA -0.111 61.088 61.300 -0.169 0.000 1.073 155 I CB 2.015 39.946 38.000 -0.114 0.000 1.251 155 I HN 1.361 nan 8.210 nan 0.000 0.426 156 G N 6.141 115.053 108.800 0.186 0.000 2.352 156 G HA2 0.094 4.052 3.960 -0.002 0.000 0.302 156 G HA3 0.094 4.052 3.960 -0.002 0.000 0.302 156 G C -2.835 172.170 174.900 0.175 0.000 1.370 156 G CA -0.601 44.619 45.100 0.200 0.000 0.918 156 G HN 0.319 nan 8.290 nan 0.000 0.610 157 P HA 0.001 nan 4.420 nan 0.000 0.220 157 P C 1.772 179.105 177.300 0.055 0.000 1.148 157 P CA 1.698 64.839 63.100 0.067 0.000 0.803 157 P CB -0.022 31.706 31.700 0.047 0.000 0.782 158 G N -1.923 106.913 108.800 0.061 0.000 2.598 158 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.215 158 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.215 158 G C 0.906 175.704 174.900 -0.171 0.000 1.131 158 G CA 0.380 45.474 45.100 -0.010 0.000 0.785 158 G HN 0.267 nan 8.290 nan 0.000 0.539 159 Y N -1.653 118.655 120.300 0.013 0.000 2.638 159 Y HA 0.184 4.733 4.550 -0.003 0.000 0.275 159 Y C 2.494 178.334 175.900 -0.101 0.000 1.122 159 Y CA -0.186 57.864 58.100 -0.084 0.000 1.266 159 Y CB 0.193 38.641 38.460 -0.020 0.000 1.317 159 Y HN 0.159 nan 8.280 nan 0.000 0.501 160 c N -0.066 118.611 118.600 0.128 0.000 2.590 160 c HA 0.334 4.903 4.570 -0.002 0.000 0.272 160 c C 2.171 176.267 174.090 0.010 0.000 1.338 160 c CA 0.417 56.780 56.329 0.057 0.000 1.746 160 c CB -1.194 41.356 42.510 0.067 0.000 2.020 160 c HN 0.606 nan 8.230 nan 0.000 0.531 161 G N 0.567 109.367 108.800 -0.000 0.000 2.711 161 G HA2 0.411 4.369 3.960 -0.002 0.000 0.186 161 G HA3 0.411 4.369 3.960 -0.002 0.000 0.186 161 G C 0.288 175.161 174.900 -0.045 0.000 1.635 161 G CA 0.444 45.534 45.100 -0.016 0.000 1.065 161 G HN 0.586 nan 8.290 nan 0.000 0.545 162 A N -1.178 121.615 122.820 -0.045 0.000 2.545 162 A HA 0.491 4.809 4.320 -0.002 0.000 0.253 162 A C 1.386 178.908 177.584 -0.104 0.000 1.074 162 A CA 1.210 53.214 52.037 -0.056 0.000 0.760 162 A CB -0.891 18.088 19.000 -0.034 0.000 1.005 162 A HN 2.454 nan 8.150 nan 0.000 0.506 163 G N 0.826 109.566 108.800 -0.101 0.000 2.142 163 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.225 163 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.225 163 G C 0.333 175.121 174.900 -0.186 0.000 1.015 163 G CA 0.131 45.147 45.100 -0.139 0.000 0.716 163 G HN 1.812 nan 8.290 nan 0.000 0.508 164 c N 1.262 119.780 118.600 -0.137 0.000 2.289 164 c HA 0.543 5.111 4.570 -0.002 0.000 0.340 164 c C 1.982 176.024 174.090 -0.079 0.000 1.152 164 c CA 0.026 56.284 56.329 -0.117 0.000 1.650 164 c CB -0.489 41.981 42.510 -0.066 0.000 2.203 164 c HN 0.628 nan 8.230 nan 0.000 0.511 165 Q N 3.122 122.871 119.800 -0.086 0.000 2.297 165 Q HA -0.019 4.319 4.340 -0.002 0.000 0.208 165 Q C 0.847 176.827 176.000 -0.033 0.000 0.981 165 Q CA 1.304 57.074 55.803 -0.055 0.000 0.876 165 Q CB 0.001 28.707 28.738 -0.054 0.000 0.921 165 Q HN 0.966 nan 8.270 nan 0.000 0.446 166 S N -3.167 112.518 115.700 -0.026 0.000 2.710 166 S HA 0.588 5.056 4.470 -0.002 0.000 0.274 166 S C -0.319 174.278 174.600 -0.004 0.000 1.029 166 S CA -0.700 57.492 58.200 -0.015 0.000 0.864 166 S CB 1.064 64.256 63.200 -0.012 0.000 1.103 166 S HN 0.518 nan 8.310 nan 0.000 0.460 167 G N -0.057 108.741 108.800 -0.003 0.000 2.352 167 G HA2 0.421 4.380 3.960 -0.002 0.000 0.324 167 G HA3 0.421 4.380 3.960 -0.002 0.000 0.324 167 G C 0.201 175.104 174.900 0.004 0.000 1.249 167 G CA -0.044 45.060 45.100 0.007 0.000 1.053 167 G HN 2.053 nan 8.290 nan 0.000 0.492 168 G N -0.234 108.576 108.800 0.017 0.000 3.458 168 G HA2 0.450 4.409 3.960 -0.002 0.000 0.256 168 G HA3 0.450 4.409 3.960 -0.002 0.000 0.256 168 G C 0.647 175.558 174.900 0.018 0.000 0.938 168 G CA 0.645 45.753 45.100 0.013 0.000 1.890 168 G HN 1.063 nan 8.290 nan 0.000 0.639 169 c N 1.412 120.018 118.600 0.008 0.000 2.653 169 c HA 0.151 4.719 4.570 -0.002 0.000 0.421 169 c C 1.303 175.395 174.090 0.003 0.000 1.334 169 c CA -0.765 55.566 56.329 0.004 0.000 1.885 169 c CB 0.665 43.169 42.510 -0.010 0.000 2.645 169 c HN 0.668 nan 8.230 nan 0.000 0.601 170 D N 0.980 121.383 120.400 0.005 0.000 2.041 170 D HA 0.347 4.985 4.640 -0.002 0.000 0.263 170 D C 1.191 177.489 176.300 -0.003 0.000 1.038 170 D CA 1.577 55.579 54.000 0.004 0.000 0.903 170 D CB -0.843 39.962 40.800 0.009 0.000 1.013 170 D HN 0.998 nan 8.370 nan 0.000 0.408 171 G N 0.000 108.796 108.800 -0.006 0.000 5.446 171 G HA2 0.000 3.958 3.960 -0.002 0.000 0.244 171 G HA3 0.000 3.958 3.960 -0.002 0.000 0.244 171 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925