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 2bm7_1_B DATA FIRST_RESID 3 DATA SEQUENCE QWVDCEFTGR DFRDEDLSRL HTERAMFSEC DFSGVNLAES QHRGSAFRNC DATA SEQUENCE TFERTTLWHS TFAQCSMLGS VFVACRLRPL TLDDVDFTLA VLGGNDLRGL DATA SEQUENCE NLTGCRLRET SLVDTDLRKC VLRGADLSGA RTTGARLDDA DLRGATVDPV DATA SEQUENCE LWRTASLVGA RVDVDQAVAF AAAHGLCLAG G 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.086 176.000 0.144 0.000 1.003 3 Q CA 0.000 55.756 55.803 -0.078 0.000 1.022 3 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 4 W N 2.977 124.366 121.300 0.148 0.000 2.358 4 W HA 0.504 5.164 4.660 -0.000 0.000 0.307 4 W C 0.017 176.631 176.519 0.158 0.000 1.203 4 W CA -0.695 56.761 57.345 0.185 0.000 1.279 4 W CB 0.653 30.264 29.460 0.251 0.000 1.264 4 W HN 0.190 nan 8.180 nan 0.000 0.474 5 V N 3.624 123.736 119.914 0.329 0.000 2.769 5 V HA 0.205 4.325 4.120 -0.000 0.000 0.312 5 V C 0.374 176.545 176.094 0.129 0.000 1.061 5 V CA -1.093 61.325 62.300 0.196 0.000 0.931 5 V CB 1.915 33.822 31.823 0.139 0.000 1.010 5 V HN 0.533 nan 8.190 nan 0.000 0.433 6 D N 1.182 121.632 120.400 0.083 0.000 2.755 6 D HA -0.195 4.445 4.640 -0.000 0.000 0.228 6 D C 0.195 176.474 176.300 -0.035 0.000 1.172 6 D CA 1.279 55.292 54.000 0.023 0.000 0.630 6 D CB -0.554 40.256 40.800 0.016 0.000 1.040 6 D HN 0.803 nan 8.370 nan 0.000 0.418 7 C N -1.663 117.602 119.300 -0.058 0.000 2.667 7 C HA 0.779 5.239 4.460 -0.000 0.000 0.323 7 C C 0.320 175.055 174.990 -0.425 0.000 1.214 7 C CA -1.027 57.839 59.018 -0.252 0.000 1.721 7 C CB 2.181 29.738 27.740 -0.305 0.000 2.275 7 C HN 0.007 nan 8.230 nan 0.000 0.491 8 E N -0.004 119.821 120.200 -0.625 0.000 2.243 8 E HA 0.858 5.208 4.350 -0.000 0.000 0.260 8 E C -1.273 174.697 176.600 -1.050 0.000 0.985 8 E CA -0.172 55.888 56.400 -0.568 0.000 0.858 8 E CB 1.180 30.694 29.700 -0.310 0.000 1.210 8 E HN 0.631 nan 8.360 nan 0.000 0.411 9 F N -0.674 119.160 119.950 -0.194 0.000 2.641 9 F HA 0.510 5.037 4.527 -0.000 0.000 0.308 9 F C -0.785 174.997 175.800 -0.031 0.000 1.105 9 F CA -0.657 57.285 58.000 -0.097 0.000 0.964 9 F CB 2.570 41.568 39.000 -0.002 0.000 1.294 9 F HN 0.137 nan 8.300 nan 0.000 0.442 10 T N 0.814 115.434 114.554 0.110 0.000 3.237 10 T HA 0.513 4.862 4.350 -0.000 0.000 0.319 10 T C 0.322 175.015 174.700 -0.012 0.000 1.037 10 T CA -0.432 61.695 62.100 0.045 0.000 1.048 10 T CB 1.498 70.364 68.868 -0.004 0.000 1.081 10 T HN 1.204 nan 8.240 nan 0.000 0.455 11 G N 2.643 111.422 108.800 -0.035 0.000 2.166 11 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 11 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 11 G C 0.251 175.045 174.900 -0.178 0.000 0.986 11 G CA -0.204 44.840 45.100 -0.095 0.000 0.683 11 G HN 0.615 nan 8.290 nan 0.000 0.527 12 R N 0.662 121.030 120.500 -0.220 0.000 2.489 12 R HA 0.299 4.638 4.340 -0.000 0.000 0.287 12 R C -0.391 175.461 176.300 -0.747 0.000 1.053 12 R CA -0.294 55.517 56.100 -0.480 0.000 1.036 12 R CB 0.698 30.677 30.300 -0.535 0.000 0.966 12 R HN 0.331 nan 8.270 nan 0.000 0.432 13 D N 2.438 122.418 120.400 -0.700 0.000 2.412 13 D HA 0.151 4.791 4.640 -0.000 0.000 0.224 13 D C -0.322 175.623 176.300 -0.592 0.000 1.093 13 D CA -0.435 53.230 54.000 -0.558 0.000 0.850 13 D CB 0.284 40.906 40.800 -0.296 0.000 1.046 13 D HN 0.281 nan 8.370 nan 0.000 0.507 14 F N 1.760 121.567 119.950 -0.239 0.000 2.653 14 F HA 0.303 4.830 4.527 -0.000 0.000 0.304 14 F C 1.255 177.026 175.800 -0.048 0.000 1.092 14 F CA -0.552 57.377 58.000 -0.119 0.000 1.279 14 F CB -0.140 38.789 39.000 -0.118 0.000 1.044 14 F HN 0.070 nan 8.300 nan 0.000 0.564 15 R N 1.915 122.435 120.500 0.034 0.000 2.478 15 R HA -0.148 4.192 4.340 -0.000 0.000 0.281 15 R C 0.216 176.564 176.300 0.080 0.000 0.939 15 R CA 1.014 57.137 56.100 0.039 0.000 1.120 15 R CB -0.195 30.095 30.300 -0.017 0.000 0.885 15 R HN 0.307 nan 8.270 nan 0.000 0.415 16 D N 0.805 121.257 120.400 0.087 0.000 2.983 16 D HA -0.184 4.456 4.640 -0.000 0.000 0.225 16 D C -0.468 175.893 176.300 0.101 0.000 1.174 16 D CA 1.401 55.451 54.000 0.082 0.000 0.831 16 D CB -0.660 40.173 40.800 0.054 0.000 1.104 16 D HN 0.633 nan 8.370 nan 0.000 0.421 17 E N 0.233 120.518 120.200 0.142 0.000 2.250 17 E HA 0.303 4.653 4.350 -0.000 0.000 0.265 17 E C 0.038 176.713 176.600 0.126 0.000 1.033 17 E CA -0.659 55.828 56.400 0.146 0.000 0.888 17 E CB 1.258 31.081 29.700 0.206 0.000 1.151 17 E HN -0.044 nan 8.360 nan 0.000 0.412 18 D N 2.083 122.546 120.400 0.105 0.000 2.499 18 D HA 0.147 4.787 4.640 -0.000 0.000 0.225 18 D C -0.359 175.977 176.300 0.060 0.000 1.124 18 D CA -0.119 53.928 54.000 0.079 0.000 0.938 18 D CB 0.325 41.164 40.800 0.065 0.000 1.014 18 D HN 0.314 nan 8.370 nan 0.000 0.517 19 L N 2.385 123.636 121.223 0.046 0.000 2.928 19 L HA 0.160 4.500 4.340 -0.000 0.000 0.236 19 L C 0.888 177.730 176.870 -0.047 0.000 1.290 19 L CA -0.340 54.486 54.840 -0.023 0.000 1.099 19 L CB 0.036 42.062 42.059 -0.055 0.000 1.437 19 L HN 0.088 nan 8.230 nan 0.000 0.493 20 S N 0.530 116.225 115.700 -0.009 0.000 2.559 20 S HA 0.065 4.535 4.470 -0.000 0.000 0.282 20 S C 1.110 175.686 174.600 -0.040 0.000 1.336 20 S CA -0.215 57.984 58.200 -0.001 0.000 1.037 20 S CB 0.305 63.517 63.200 0.020 0.000 0.853 20 S HN 0.537 nan 8.310 nan 0.000 0.523 21 R N -1.291 119.193 120.500 -0.026 0.000 3.913 21 R HA -0.225 4.115 4.340 -0.000 0.000 0.308 21 R C -0.143 176.132 176.300 -0.041 0.000 1.225 21 R CA 0.210 56.293 56.100 -0.028 0.000 0.869 21 R CB -1.810 28.462 30.300 -0.047 0.000 1.266 21 R HN 0.427 nan 8.270 nan 0.000 0.534 22 L N 1.404 122.558 121.223 -0.114 0.000 2.485 22 L HA 0.111 4.451 4.340 -0.000 0.000 0.275 22 L C 0.038 176.822 176.870 -0.144 0.000 1.207 22 L CA 0.499 55.206 54.840 -0.222 0.000 0.855 22 L CB 0.374 42.223 42.059 -0.349 0.000 1.114 22 L HN 0.014 nan 8.230 nan 0.000 0.485 23 H N 1.937 120.759 119.070 -0.413 0.000 2.529 23 H HA 0.695 5.251 4.556 -0.000 0.000 0.348 23 H C -0.398 174.796 175.328 -0.224 0.000 1.079 23 H CA -0.203 55.640 56.048 -0.342 0.000 1.198 23 H CB 1.649 31.281 29.762 -0.216 0.000 1.521 23 H HN 0.782 nan 8.280 nan 0.000 0.514 24 T N 0.018 114.566 114.554 -0.011 0.000 2.903 24 T HA 0.626 4.976 4.350 -0.000 0.000 0.299 24 T C -0.715 174.096 174.700 0.185 0.000 1.093 24 T CA -1.104 61.129 62.100 0.221 0.000 1.002 24 T CB 2.549 71.729 68.868 0.521 0.000 1.127 24 T HN 0.590 nan 8.240 nan 0.000 0.488 25 E N 0.863 121.181 120.200 0.197 0.000 2.281 25 E HA 0.454 4.804 4.350 -0.000 0.000 0.266 25 E C -0.272 176.408 176.600 0.134 0.000 0.893 25 E CA -0.800 55.686 56.400 0.143 0.000 0.798 25 E CB 0.840 30.600 29.700 0.102 0.000 1.245 25 E HN 0.779 nan 8.360 nan 0.000 0.410 26 R N 1.180 121.753 120.500 0.122 0.000 3.641 26 R HA -0.213 4.127 4.340 -0.000 0.000 0.286 26 R C -0.715 175.624 176.300 0.065 0.000 1.153 26 R CA 0.758 56.907 56.100 0.082 0.000 0.775 26 R CB -2.068 28.267 30.300 0.057 0.000 1.215 26 R HN 0.409 nan 8.270 nan 0.000 0.474 27 A N 0.980 123.862 122.820 0.102 0.000 2.331 27 A HA 0.667 4.987 4.320 -0.000 0.000 0.283 27 A C 0.313 177.821 177.584 -0.127 0.000 1.142 27 A CA -0.272 51.779 52.037 0.024 0.000 0.812 27 A CB 0.512 19.611 19.000 0.165 0.000 1.074 27 A HN 0.152 nan 8.150 nan 0.000 0.497 28 M N 2.815 122.271 119.600 -0.240 0.000 2.197 28 M HA 0.469 4.948 4.480 -0.000 0.000 0.301 28 M C -1.550 174.632 176.300 -0.197 0.000 0.987 28 M CA -0.431 54.765 55.300 -0.172 0.000 0.921 28 M CB 0.486 33.042 32.600 -0.074 0.000 1.569 28 M HN 0.502 nan 8.290 nan 0.000 0.431 29 F N 0.693 120.676 119.950 0.054 0.000 2.469 29 F HA 0.686 5.213 4.527 -0.000 0.000 0.332 29 F C 0.336 176.217 175.800 0.135 0.000 1.103 29 F CA -0.587 57.532 58.000 0.199 0.000 0.979 29 F CB 1.936 41.118 39.000 0.304 0.000 1.137 29 F HN 0.462 nan 8.300 nan 0.000 0.463 30 S N 1.241 117.113 115.700 0.286 0.000 2.594 30 S HA 0.419 4.889 4.470 -0.000 0.000 0.296 30 S C -0.671 173.996 174.600 0.110 0.000 1.124 30 S CA -0.974 57.326 58.200 0.167 0.000 1.011 30 S CB 1.501 64.756 63.200 0.093 0.000 1.016 30 S HN 0.664 nan 8.310 nan 0.000 0.485 31 E N -0.038 120.207 120.200 0.076 0.000 2.360 31 E HA -0.193 4.157 4.350 -0.000 0.000 0.238 31 E C -0.735 175.827 176.600 -0.063 0.000 1.186 31 E CA 0.442 56.841 56.400 -0.000 0.000 0.719 31 E CB -1.937 27.754 29.700 -0.014 0.000 1.236 31 E HN 0.626 nan 8.360 nan 0.000 0.386 32 C N 0.572 119.828 119.300 -0.073 0.000 2.366 32 C HA 0.440 4.900 4.460 -0.000 0.000 0.345 32 C C 0.416 175.118 174.990 -0.479 0.000 1.209 32 C CA -0.987 57.865 59.018 -0.277 0.000 2.050 32 C CB 1.085 28.712 27.740 -0.189 0.000 2.359 32 C HN 0.348 nan 8.230 nan 0.000 0.527 33 D N 0.757 120.837 120.400 -0.534 0.000 2.329 33 D HA 0.370 5.009 4.640 -0.000 0.000 0.232 33 D C -0.584 175.417 176.300 -0.497 0.000 1.088 33 D CA -0.264 53.471 54.000 -0.442 0.000 0.835 33 D CB 0.573 41.214 40.800 -0.265 0.000 1.078 33 D HN 0.464 nan 8.370 nan 0.000 0.495 34 F N 1.119 120.942 119.950 -0.211 0.000 2.708 34 F HA 0.195 4.722 4.527 -0.000 0.000 0.300 34 F C 1.136 176.903 175.800 -0.055 0.000 1.118 34 F CA -0.498 57.451 58.000 -0.085 0.000 1.307 34 F CB 0.329 39.228 39.000 -0.169 0.000 0.986 34 F HN 0.073 nan 8.300 nan 0.000 0.522 35 S N 0.354 116.073 115.700 0.033 0.000 2.549 35 S HA 0.353 4.823 4.470 -0.000 0.000 0.286 35 S C 1.377 176.018 174.600 0.068 0.000 1.314 35 S CA 0.732 58.957 58.200 0.042 0.000 1.062 35 S CB 0.621 63.816 63.200 -0.008 0.000 0.865 35 S HN 0.794 nan 8.310 nan 0.000 0.498 36 G N 1.657 110.497 108.800 0.067 0.000 2.245 36 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 36 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 36 G C 0.296 175.243 174.900 0.079 0.000 0.985 36 G CA 0.248 45.382 45.100 0.057 0.000 0.625 36 G HN 0.721 nan 8.290 nan 0.000 0.536 37 V N 1.291 121.281 119.914 0.127 0.000 2.872 37 V HA 0.333 4.452 4.120 -0.000 0.000 0.307 37 V C 0.720 176.868 176.094 0.091 0.000 1.072 37 V CA 0.356 62.744 62.300 0.148 0.000 1.148 37 V CB 1.525 33.504 31.823 0.259 0.000 0.954 37 V HN 0.523 nan 8.190 nan 0.000 0.490 38 N N 4.199 122.944 118.700 0.076 0.000 2.501 38 N HA 0.302 5.042 4.740 -0.000 0.000 0.245 38 N C -0.472 175.067 175.510 0.047 0.000 0.974 38 N CA -0.234 52.844 53.050 0.048 0.000 0.941 38 N CB 0.814 39.339 38.487 0.064 0.000 1.122 38 N HN 0.626 nan 8.380 nan 0.000 0.507 39 L N 2.110 123.350 121.223 0.028 0.000 3.062 39 L HA 0.467 4.807 4.340 -0.000 0.000 0.255 39 L C 0.773 177.675 176.870 0.052 0.000 1.274 39 L CA -0.518 54.334 54.840 0.020 0.000 1.047 39 L CB -0.022 42.031 42.059 -0.010 0.000 1.402 39 L HN 0.534 nan 8.230 nan 0.000 0.550 40 A N 0.260 123.148 122.820 0.114 0.000 2.507 40 A HA 0.086 4.406 4.320 -0.000 0.000 0.235 40 A C 1.183 178.852 177.584 0.141 0.000 1.070 40 A CA 0.018 52.203 52.037 0.247 0.000 0.768 40 A CB 0.113 19.337 19.000 0.374 0.000 1.011 40 A HN 0.618 nan 8.150 nan 0.000 0.502 41 E N -0.613 119.683 120.200 0.161 0.000 2.885 41 E HA -0.257 4.093 4.350 -0.000 0.000 0.267 41 E C 0.481 177.062 176.600 -0.032 0.000 1.100 41 E CA 1.224 57.661 56.400 0.061 0.000 0.779 41 E CB -2.849 26.870 29.700 0.032 0.000 1.383 41 E HN 1.054 nan 8.360 nan 0.000 0.443 42 S N -0.141 115.512 115.700 -0.080 0.000 2.603 42 S HA 0.416 4.886 4.470 -0.000 0.000 0.268 42 S C 0.185 174.488 174.600 -0.495 0.000 1.317 42 S CA -0.480 57.575 58.200 -0.241 0.000 1.012 42 S CB 1.765 64.864 63.200 -0.168 0.000 0.926 42 S HN 0.216 nan 8.310 nan 0.000 0.539 43 Q N 0.907 120.202 119.800 -0.841 0.000 2.305 43 Q HA 0.440 4.780 4.340 -0.000 0.000 0.271 43 Q C -1.316 174.016 176.000 -1.113 0.000 1.046 43 Q CA -0.665 54.602 55.803 -0.893 0.000 0.798 43 Q CB 2.017 30.250 28.738 -0.841 0.000 1.286 43 Q HN 0.797 nan 8.270 nan 0.000 0.435 44 H N 1.210 120.072 119.070 -0.347 0.000 2.771 44 H HA 0.527 5.083 4.556 -0.000 0.000 0.361 44 H C -1.022 174.309 175.328 0.005 0.000 1.108 44 H CA -0.822 55.173 56.048 -0.088 0.000 1.201 44 H CB 2.426 32.241 29.762 0.088 0.000 1.681 44 H HN 0.352 nan 8.280 nan 0.000 0.534 45 R N 0.266 120.855 120.500 0.148 0.000 2.476 45 R HA 0.374 4.714 4.340 -0.000 0.000 0.305 45 R C 0.681 177.072 176.300 0.151 0.000 0.965 45 R CA 0.415 56.586 56.100 0.117 0.000 0.867 45 R CB 0.981 31.314 30.300 0.053 0.000 1.176 45 R HN 1.031 nan 8.270 nan 0.000 0.447 46 G N 1.915 110.804 108.800 0.148 0.000 2.269 46 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.277 46 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.277 46 G C -0.099 174.887 174.900 0.144 0.000 1.008 46 G CA 0.878 46.053 45.100 0.126 0.000 0.774 46 G HN 0.559 nan 8.290 nan 0.000 0.511 47 S N -0.553 115.279 115.700 0.221 0.000 2.652 47 S HA 0.798 5.268 4.470 -0.000 0.000 0.270 47 S C 0.488 175.173 174.600 0.142 0.000 1.243 47 S CA 0.251 58.569 58.200 0.196 0.000 0.999 47 S CB 1.585 64.989 63.200 0.340 0.000 0.973 47 S HN 1.561 nan 8.310 nan 0.000 0.544 48 A N 1.351 124.158 122.820 -0.023 0.000 2.371 48 A HA 0.772 5.092 4.320 -0.000 0.000 0.311 48 A C -1.348 176.153 177.584 -0.139 0.000 1.068 48 A CA -0.567 51.481 52.037 0.019 0.000 0.744 48 A CB 0.493 19.520 19.000 0.045 0.000 1.239 48 A HN 0.698 nan 8.150 nan 0.000 0.435 49 F N 1.543 121.645 119.950 0.254 0.000 2.449 49 F HA 0.371 4.898 4.527 -0.000 0.000 0.329 49 F C 0.747 176.689 175.800 0.236 0.000 1.245 49 F CA -0.275 57.920 58.000 0.324 0.000 1.193 49 F CB 0.997 40.185 39.000 0.314 0.000 1.425 49 F HN 0.593 nan 8.300 nan 0.000 0.544 50 R N 1.335 121.997 120.500 0.271 0.000 2.370 50 R HA 0.127 4.467 4.340 -0.000 0.000 0.309 50 R C 0.234 176.638 176.300 0.172 0.000 1.059 50 R CA 0.220 56.433 56.100 0.188 0.000 0.981 50 R CB -0.183 30.192 30.300 0.125 0.000 0.972 50 R HN 0.567 nan 8.270 nan 0.000 0.437 51 N N 1.563 120.351 118.700 0.147 0.000 2.669 51 N HA -0.241 4.499 4.740 -0.000 0.000 0.266 51 N C -1.181 174.375 175.510 0.076 0.000 1.024 51 N CA 0.476 53.585 53.050 0.099 0.000 0.766 51 N CB -0.775 37.750 38.487 0.064 0.000 0.898 51 N HN 0.393 nan 8.380 nan 0.000 0.548 52 C N -0.024 119.331 119.300 0.092 0.000 2.470 52 C HA 0.612 5.072 4.460 -0.000 0.000 0.341 52 C C 0.811 175.655 174.990 -0.244 0.000 1.190 52 C CA -0.530 58.463 59.018 -0.041 0.000 1.904 52 C CB 1.787 29.582 27.740 0.092 0.000 2.354 52 C HN 0.407 nan 8.230 nan 0.000 0.509 53 T N 2.092 116.409 114.554 -0.395 0.000 2.756 53 T HA 0.467 4.817 4.350 -0.000 0.000 0.290 53 T C -0.788 173.578 174.700 -0.557 0.000 0.985 53 T CA 0.057 61.934 62.100 -0.371 0.000 0.955 53 T CB 0.046 68.786 68.868 -0.215 0.000 0.930 53 T HN 0.395 nan 8.240 nan 0.000 0.451 54 F N 1.923 121.711 119.950 -0.269 0.000 2.371 54 F HA 0.335 4.862 4.527 -0.000 0.000 0.343 54 F C 0.800 176.531 175.800 -0.116 0.000 1.150 54 F CA -0.900 56.972 58.000 -0.214 0.000 1.220 54 F CB 0.642 39.346 39.000 -0.494 0.000 1.475 54 F HN 0.489 nan 8.300 nan 0.000 0.521 55 E N 2.546 122.769 120.200 0.039 0.000 2.089 55 E HA 0.397 4.747 4.350 -0.000 0.000 0.284 55 E C 0.143 176.772 176.600 0.049 0.000 1.023 55 E CA -0.361 56.062 56.400 0.039 0.000 0.819 55 E CB 0.387 30.089 29.700 0.003 0.000 1.076 55 E HN 0.474 nan 8.360 nan 0.000 0.396 56 R N 1.747 122.277 120.500 0.049 0.000 3.531 56 R HA -0.122 4.218 4.340 -0.000 0.000 0.280 56 R C -0.726 175.586 176.300 0.020 0.000 1.130 56 R CA 0.742 56.855 56.100 0.020 0.000 0.757 56 R CB -2.319 27.987 30.300 0.010 0.000 1.218 56 R HN 0.414 nan 8.270 nan 0.000 0.454 57 T N 0.440 115.031 114.554 0.062 0.000 2.845 57 T HA 0.247 4.597 4.350 -0.000 0.000 0.288 57 T C 0.520 175.191 174.700 -0.050 0.000 0.980 57 T CA -0.191 61.953 62.100 0.073 0.000 1.071 57 T CB 1.593 70.606 68.868 0.241 0.000 0.941 57 T HN 0.013 nan 8.240 nan 0.000 0.487 58 T N 4.175 118.661 114.554 -0.112 0.000 2.728 58 T HA 0.339 4.689 4.350 -0.000 0.000 0.296 58 T C 0.911 175.481 174.700 -0.216 0.000 0.940 58 T CA -0.343 61.571 62.100 -0.309 0.000 1.013 58 T CB 0.126 68.779 68.868 -0.359 0.000 0.912 58 T HN 0.421 nan 8.240 nan 0.000 0.484 59 L N 1.994 123.072 121.223 -0.241 0.000 2.966 59 L HA 0.318 4.658 4.340 -0.000 0.000 0.262 59 L C 0.251 177.159 176.870 0.062 0.000 1.165 59 L CA -0.720 54.086 54.840 -0.056 0.000 0.978 59 L CB 0.291 42.337 42.059 -0.023 0.000 1.337 59 L HN 0.672 nan 8.230 nan 0.000 0.563 60 W N -0.573 120.721 121.300 -0.009 0.000 2.170 60 W HA 0.200 4.860 4.660 -0.000 0.000 0.342 60 W C 0.713 177.211 176.519 -0.035 0.000 1.294 60 W CA -0.795 56.484 57.345 -0.110 0.000 1.246 60 W CB -0.803 28.548 29.460 -0.180 0.000 1.156 60 W HN 0.256 nan 8.180 nan 0.000 0.572 61 H N -0.775 118.441 119.070 0.243 0.000 2.992 61 H HA -0.164 4.391 4.556 -0.000 0.000 0.266 61 H C -0.051 175.306 175.328 0.049 0.000 1.200 61 H CA 1.083 57.184 56.048 0.088 0.000 1.135 61 H CB -1.810 27.963 29.762 0.019 0.000 1.282 61 H HN 0.440 nan 8.280 nan 0.000 0.351 62 S N -0.532 115.231 115.700 0.105 0.000 2.713 62 S HA 0.675 5.145 4.470 -0.000 0.000 0.283 62 S C 0.624 175.184 174.600 -0.066 0.000 1.161 62 S CA -0.688 57.497 58.200 -0.024 0.000 0.999 62 S CB 2.407 65.567 63.200 -0.067 0.000 1.039 62 S HN 0.270 nan 8.310 nan 0.000 0.548 63 T N 1.893 116.316 114.554 -0.219 0.000 2.881 63 T HA 0.538 4.888 4.350 -0.000 0.000 0.291 63 T C -1.483 173.071 174.700 -0.245 0.000 0.990 63 T CA -0.235 61.779 62.100 -0.143 0.000 0.976 63 T CB 0.067 68.863 68.868 -0.121 0.000 0.970 63 T HN 0.376 nan 8.240 nan 0.000 0.438 64 F N 2.415 122.397 119.950 0.053 0.000 2.449 64 F HA 0.699 5.226 4.527 -0.000 0.000 0.342 64 F C 0.375 176.207 175.800 0.054 0.000 1.127 64 F CA -0.807 57.244 58.000 0.085 0.000 0.975 64 F CB 1.518 40.536 39.000 0.029 0.000 1.146 64 F HN 0.600 nan 8.300 nan 0.000 0.444 65 A N 2.678 125.622 122.820 0.206 0.000 2.330 65 A HA 0.653 4.973 4.320 -0.000 0.000 0.313 65 A C -0.389 177.277 177.584 0.136 0.000 1.124 65 A CA -0.737 51.379 52.037 0.132 0.000 0.774 65 A CB 0.971 20.013 19.000 0.069 0.000 1.198 65 A HN 0.778 nan 8.150 nan 0.000 0.465 66 Q N -0.595 119.269 119.800 0.106 0.000 2.452 66 Q HA -0.178 4.161 4.340 -0.000 0.000 0.318 66 Q C -0.461 175.607 176.000 0.113 0.000 1.386 66 Q CA 1.083 56.939 55.803 0.088 0.000 0.872 66 Q CB -2.372 26.411 28.738 0.075 0.000 1.151 66 Q HN 0.750 nan 8.270 nan 0.000 0.417 67 C N -0.660 118.713 119.300 0.122 0.000 2.562 67 C HA 0.814 5.274 4.460 -0.000 0.000 0.332 67 C C 0.729 175.735 174.990 0.027 0.000 1.201 67 C CA -0.577 58.532 59.018 0.151 0.000 1.803 67 C CB 2.266 30.195 27.740 0.314 0.000 2.328 67 C HN 0.542 nan 8.230 nan 0.000 0.500 68 S N 1.334 117.076 115.700 0.070 0.000 2.454 68 S HA 0.585 5.055 4.470 -0.000 0.000 0.306 68 S C 0.077 174.691 174.600 0.023 0.000 1.100 68 S CA -0.412 57.789 58.200 0.002 0.000 1.087 68 S CB 0.457 63.687 63.200 0.051 0.000 1.019 68 S HN 0.684 nan 8.310 nan 0.000 0.480 69 M N 4.326 123.828 119.600 -0.164 0.000 2.596 69 M HA 0.272 4.752 4.480 -0.000 0.000 0.364 69 M C -0.382 175.952 176.300 0.057 0.000 1.158 69 M CA -0.413 54.829 55.300 -0.097 0.000 0.940 69 M CB -0.402 31.836 32.600 -0.604 0.000 1.388 69 M HN 0.601 nan 8.290 nan 0.000 0.522 70 L N 2.025 123.281 121.223 0.055 0.000 2.747 70 L HA 0.079 4.418 4.340 -0.000 0.000 0.286 70 L C 1.353 178.301 176.870 0.129 0.000 1.216 70 L CA 1.964 56.855 54.840 0.085 0.000 0.930 70 L CB -0.033 42.068 42.059 0.071 0.000 1.216 70 L HN 0.833 nan 8.230 nan 0.000 0.486 71 G N 2.367 111.245 108.800 0.129 0.000 2.196 71 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.268 71 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.268 71 G C 0.596 175.587 174.900 0.151 0.000 0.975 71 G CA 0.505 45.681 45.100 0.126 0.000 0.648 71 G HN 0.788 nan 8.290 nan 0.000 0.538 72 S N -0.925 114.906 115.700 0.219 0.000 2.603 72 S HA 0.533 5.003 4.470 -0.000 0.000 0.268 72 S C 0.420 175.130 174.600 0.184 0.000 1.317 72 S CA -0.138 58.179 58.200 0.195 0.000 1.012 72 S CB 2.025 65.394 63.200 0.283 0.000 0.926 72 S HN 0.710 nan 8.310 nan 0.000 0.539 73 V N 3.245 123.171 119.914 0.020 0.000 2.357 73 V HA 0.422 4.542 4.120 -0.000 0.000 0.284 73 V C -0.959 175.093 176.094 -0.070 0.000 1.018 73 V CA -0.488 61.841 62.300 0.049 0.000 0.841 73 V CB 0.122 31.958 31.823 0.021 0.000 0.991 73 V HN 0.694 nan 8.190 nan 0.000 0.437 74 F N 3.650 123.685 119.950 0.143 0.000 2.427 74 F HA 0.690 5.217 4.527 -0.000 0.000 0.346 74 F C 0.048 175.880 175.800 0.052 0.000 1.120 74 F CA -0.765 57.303 58.000 0.113 0.000 1.033 74 F CB 1.990 40.999 39.000 0.015 0.000 1.126 74 F HN 0.198 nan 8.300 nan 0.000 0.462 75 V N 2.930 122.951 119.914 0.179 0.000 2.482 75 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 75 V C 0.083 176.221 176.094 0.073 0.000 1.026 75 V CA -1.349 61.011 62.300 0.100 0.000 0.856 75 V CB 1.229 33.087 31.823 0.059 0.000 1.001 75 V HN 0.975 nan 8.190 nan 0.000 0.424 76 A N 3.029 125.877 122.820 0.047 0.000 2.511 76 A HA -0.213 4.107 4.320 -0.000 0.000 0.297 76 A C 0.485 178.070 177.584 0.001 0.000 1.476 76 A CA 0.834 52.880 52.037 0.015 0.000 0.757 76 A CB -1.980 17.024 19.000 0.008 0.000 1.072 76 A HN 0.854 nan 8.150 nan 0.000 0.413 77 C N -0.561 118.747 119.300 0.013 0.000 2.382 77 C HA 0.591 5.051 4.460 -0.000 0.000 0.363 77 C C 1.316 176.240 174.990 -0.110 0.000 1.213 77 C CA -0.567 58.438 59.018 -0.021 0.000 2.363 77 C CB 1.006 28.787 27.740 0.068 0.000 2.397 77 C HN 0.704 nan 8.230 nan 0.000 0.573 78 R N 2.012 122.376 120.500 -0.226 0.000 2.391 78 R HA 0.269 4.609 4.340 -0.000 0.000 0.310 78 R C -0.082 176.082 176.300 -0.227 0.000 1.174 78 R CA -0.332 55.572 56.100 -0.326 0.000 1.118 78 R CB 0.161 29.944 30.300 -0.861 0.000 1.134 78 R HN 0.490 nan 8.270 nan 0.000 0.524 79 L N 2.779 123.931 121.223 -0.119 0.000 2.667 79 L HA 0.186 4.526 4.340 -0.000 0.000 0.232 79 L C 0.345 177.189 176.870 -0.044 0.000 1.138 79 L CA 0.739 55.517 54.840 -0.103 0.000 0.921 79 L CB -0.664 41.286 42.059 -0.181 0.000 1.180 79 L HN 0.436 nan 8.230 nan 0.000 0.487 80 R N 0.399 120.914 120.500 0.025 0.000 2.628 80 R HA 0.631 4.971 4.340 -0.000 0.000 0.288 80 R C -2.815 173.500 176.300 0.024 0.000 0.980 80 R CA -1.549 54.557 56.100 0.009 0.000 0.891 80 R CB 1.390 31.685 30.300 -0.008 0.000 1.188 80 R HN -0.193 nan 8.270 nan 0.000 0.450 81 P HA 0.363 nan 4.420 nan 0.000 0.276 81 P C -1.063 176.169 177.300 -0.113 0.000 1.261 81 P CA -0.545 62.467 63.100 -0.147 0.000 0.800 81 P CB 1.117 32.710 31.700 -0.179 0.000 1.066 82 L N -0.615 120.579 121.223 -0.048 0.000 2.653 82 L HA 0.462 4.802 4.340 -0.000 0.000 0.257 82 L C -1.333 175.557 176.870 0.034 0.000 0.969 82 L CA -0.042 54.807 54.840 0.015 0.000 0.869 82 L CB 1.882 43.954 42.059 0.021 0.000 1.439 82 L HN 0.314 nan 8.230 nan 0.000 0.414 83 T N 4.788 119.390 114.554 0.080 0.000 2.893 83 T HA 0.576 4.926 4.350 -0.000 0.000 0.324 83 T C -1.006 173.780 174.700 0.142 0.000 1.082 83 T CA -0.201 61.946 62.100 0.077 0.000 0.983 83 T CB 0.472 69.368 68.868 0.047 0.000 1.005 83 T HN 0.266 nan 8.240 nan 0.000 0.475 84 L N 4.042 125.334 121.223 0.115 0.000 2.272 84 L HA 0.471 4.811 4.340 -0.000 0.000 0.284 84 L C 0.079 177.010 176.870 0.102 0.000 1.045 84 L CA -0.761 54.164 54.840 0.142 0.000 0.842 84 L CB 0.512 42.650 42.059 0.132 0.000 1.224 84 L HN 0.637 nan 8.230 nan 0.000 0.430 85 D N 2.846 123.310 120.400 0.107 0.000 2.453 85 D HA 0.340 4.980 4.640 -0.000 0.000 0.238 85 D C -0.541 175.805 176.300 0.076 0.000 1.088 85 D CA -0.154 53.891 54.000 0.075 0.000 0.854 85 D CB 0.706 41.544 40.800 0.063 0.000 1.076 85 D HN 0.405 nan 8.370 nan 0.000 0.533 86 D N 2.439 122.876 120.400 0.062 0.000 2.718 86 D HA -0.112 4.528 4.640 -0.000 0.000 0.242 86 D C -0.891 175.434 176.300 0.042 0.000 1.123 86 D CA 0.498 54.529 54.000 0.052 0.000 0.690 86 D CB -0.985 39.844 40.800 0.049 0.000 1.059 86 D HN 0.184 nan 8.370 nan 0.000 0.429 87 V N 0.571 120.510 119.914 0.042 0.000 2.435 87 V HA 0.334 4.454 4.120 -0.000 0.000 0.290 87 V C 0.494 176.529 176.094 -0.098 0.000 1.030 87 V CA -0.766 61.500 62.300 -0.057 0.000 0.881 87 V CB 2.166 33.943 31.823 -0.078 0.000 0.983 87 V HN 0.041 nan 8.190 nan 0.000 0.445 88 D N 2.834 123.103 120.400 -0.219 0.000 2.313 88 D HA 0.353 4.993 4.640 -0.000 0.000 0.239 88 D C -0.394 175.690 176.300 -0.361 0.000 1.142 88 D CA -0.155 53.748 54.000 -0.161 0.000 0.847 88 D CB 0.863 41.613 40.800 -0.084 0.000 1.082 88 D HN 0.392 nan 8.370 nan 0.000 0.480 89 F N 1.625 121.560 119.950 -0.025 0.000 2.855 89 F HA 0.163 4.690 4.527 -0.000 0.000 0.317 89 F C 1.024 176.827 175.800 0.006 0.000 1.169 89 F CA -0.417 57.567 58.000 -0.026 0.000 1.299 89 F CB 0.477 39.422 39.000 -0.091 0.000 0.962 89 F HN 0.106 nan 8.300 nan 0.000 0.506 90 T N 2.040 116.655 114.554 0.101 0.000 2.908 90 T HA 0.085 4.435 4.350 -0.000 0.000 0.301 90 T C 1.196 175.954 174.700 0.096 0.000 1.019 90 T CA 0.428 62.579 62.100 0.084 0.000 1.152 90 T CB 0.268 69.166 68.868 0.050 0.000 0.966 90 T HN 0.399 nan 8.240 nan 0.000 0.540 91 L N -0.083 121.192 121.223 0.086 0.000 4.491 91 L HA -0.295 4.045 4.340 -0.000 0.000 0.433 91 L C 1.094 178.034 176.870 0.116 0.000 1.135 91 L CA 0.532 55.422 54.840 0.083 0.000 0.971 91 L CB -1.904 40.196 42.059 0.067 0.000 1.949 91 L HN 0.784 nan 8.230 nan 0.000 0.953 92 A N -0.372 122.548 122.820 0.167 0.000 2.272 92 A HA 0.681 5.000 4.320 -0.000 0.000 0.275 92 A C 0.106 177.809 177.584 0.199 0.000 1.096 92 A CA -0.114 52.069 52.037 0.242 0.000 0.822 92 A CB 0.867 20.109 19.000 0.403 0.000 1.088 92 A HN 0.034 nan 8.150 nan 0.000 0.495 93 V N 1.096 121.155 119.914 0.241 0.000 2.378 93 V HA 0.340 4.460 4.120 -0.000 0.000 0.288 93 V C 0.043 176.265 176.094 0.213 0.000 1.016 93 V CA -0.010 62.392 62.300 0.170 0.000 0.840 93 V CB 0.995 32.899 31.823 0.134 0.000 0.994 93 V HN 0.754 nan 8.190 nan 0.000 0.431 94 L N 3.909 125.183 121.223 0.085 0.000 3.069 94 L HA 0.416 4.755 4.340 -0.000 0.000 0.271 94 L C 1.450 178.316 176.870 -0.008 0.000 1.201 94 L CA -0.149 54.697 54.840 0.011 0.000 1.015 94 L CB 0.547 42.493 42.059 -0.188 0.000 1.371 94 L HN 0.772 nan 8.230 nan 0.000 0.574 95 G N -0.352 108.460 108.800 0.019 0.000 2.391 95 G HA2 0.308 4.268 3.960 -0.000 0.000 0.234 95 G HA3 0.308 4.268 3.960 -0.000 0.000 0.234 95 G C 1.169 176.074 174.900 0.007 0.000 1.284 95 G CA 0.640 45.743 45.100 0.005 0.000 0.873 95 G HN 0.441 nan 8.290 nan 0.000 0.549 96 G N 1.908 110.704 108.800 -0.007 0.000 2.347 96 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.247 96 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.247 96 G C 0.696 175.587 174.900 -0.015 0.000 1.037 96 G CA 0.359 45.456 45.100 -0.005 0.000 0.622 96 G HN 0.843 nan 8.290 nan 0.000 0.521 97 N N 1.598 120.284 118.700 -0.023 0.000 2.381 97 N HA 0.315 5.054 4.740 -0.000 0.000 0.241 97 N C -0.663 174.809 175.510 -0.063 0.000 1.279 97 N CA 0.820 53.843 53.050 -0.045 0.000 0.896 97 N CB 0.719 39.160 38.487 -0.077 0.000 1.118 97 N HN 0.447 nan 8.380 nan 0.000 0.438 98 D N 1.378 121.741 120.400 -0.063 0.000 2.427 98 D HA 0.246 4.886 4.640 -0.000 0.000 0.226 98 D C -0.598 175.652 176.300 -0.084 0.000 1.076 98 D CA -0.439 53.525 54.000 -0.059 0.000 0.849 98 D CB 0.266 41.046 40.800 -0.033 0.000 1.052 98 D HN 0.197 nan 8.370 nan 0.000 0.515 99 L N 3.253 124.413 121.223 -0.104 0.000 3.141 99 L HA 0.350 4.690 4.340 -0.000 0.000 0.267 99 L C 0.894 177.705 176.870 -0.098 0.000 1.281 99 L CA -0.397 54.365 54.840 -0.131 0.000 1.037 99 L CB -0.242 41.697 42.059 -0.200 0.000 1.407 99 L HN 0.260 nan 8.230 nan 0.000 0.566 100 R N 0.462 120.922 120.500 -0.067 0.000 2.585 100 R HA 0.292 4.632 4.340 -0.000 0.000 0.275 100 R C 1.401 177.674 176.300 -0.046 0.000 1.018 100 R CA 1.020 57.091 56.100 -0.049 0.000 1.072 100 R CB 0.163 30.445 30.300 -0.032 0.000 0.953 100 R HN 0.478 nan 8.270 nan 0.000 0.419 101 G N 2.568 111.342 108.800 -0.042 0.000 2.196 101 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.268 101 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.268 101 G C 0.265 175.140 174.900 -0.043 0.000 0.975 101 G CA -0.011 45.068 45.100 -0.036 0.000 0.648 101 G HN 0.458 nan 8.290 nan 0.000 0.538 102 L N 0.720 121.907 121.223 -0.060 0.000 2.426 102 L HA 0.219 4.559 4.340 -0.000 0.000 0.271 102 L C 0.820 177.655 176.870 -0.058 0.000 1.169 102 L CA -0.558 54.243 54.840 -0.066 0.000 0.836 102 L CB 0.714 42.712 42.059 -0.100 0.000 1.112 102 L HN 0.237 nan 8.230 nan 0.000 0.465 103 N N 4.032 122.707 118.700 -0.041 0.000 2.408 103 N HA 0.151 4.891 4.740 -0.000 0.000 0.257 103 N C -0.106 175.384 175.510 -0.033 0.000 1.064 103 N CA -0.157 52.875 53.050 -0.030 0.000 0.952 103 N CB 0.964 39.443 38.487 -0.013 0.000 1.093 103 N HN 0.567 nan 8.380 nan 0.000 0.490 104 L N 2.462 123.660 121.223 -0.042 0.000 2.910 104 L HA 0.155 4.495 4.340 -0.000 0.000 0.252 104 L C 0.661 177.523 176.870 -0.013 0.000 1.195 104 L CA -0.206 54.608 54.840 -0.043 0.000 1.003 104 L CB 0.083 42.087 42.059 -0.092 0.000 1.328 104 L HN 0.392 nan 8.230 nan 0.000 0.540 105 T N 1.103 115.655 114.554 -0.004 0.000 2.939 105 T HA 0.082 4.432 4.350 -0.000 0.000 0.312 105 T C 1.143 175.854 174.700 0.018 0.000 1.064 105 T CA 1.113 63.217 62.100 0.006 0.000 1.136 105 T CB 0.468 69.341 68.868 0.008 0.000 1.035 105 T HN 0.646 nan 8.240 nan 0.000 0.538 106 G N 2.143 110.954 108.800 0.019 0.000 2.369 106 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.286 106 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.286 106 G C 0.178 175.101 174.900 0.039 0.000 0.938 106 G CA -0.146 44.969 45.100 0.026 0.000 1.271 106 G HN 0.912 nan 8.290 nan 0.000 0.488 107 C N 1.046 120.372 119.300 0.044 0.000 2.634 107 C HA 0.671 5.131 4.460 -0.000 0.000 0.313 107 C C 0.742 175.778 174.990 0.077 0.000 1.198 107 C CA -1.094 57.973 59.018 0.081 0.000 1.605 107 C CB 1.841 29.647 27.740 0.110 0.000 2.196 107 C HN 0.682 nan 8.230 nan 0.000 0.486 108 R N 2.595 123.153 120.500 0.097 0.000 2.196 108 R HA 0.377 4.717 4.340 -0.000 0.000 0.340 108 R C -0.283 176.086 176.300 0.116 0.000 1.043 108 R CA -0.040 56.106 56.100 0.077 0.000 0.883 108 R CB 0.429 30.760 30.300 0.052 0.000 1.078 108 R HN 0.683 nan 8.270 nan 0.000 0.462 109 L N 3.355 124.617 121.223 0.066 0.000 2.910 109 L HA 0.266 4.606 4.340 -0.000 0.000 0.252 109 L C 0.541 177.429 176.870 0.030 0.000 1.195 109 L CA -0.325 54.545 54.840 0.051 0.000 1.003 109 L CB 0.174 42.225 42.059 -0.013 0.000 1.328 109 L HN 0.332 nan 8.230 nan 0.000 0.540 110 R N 2.144 122.665 120.500 0.034 0.000 2.480 110 R HA -0.056 4.284 4.340 -0.000 0.000 0.303 110 R C 0.476 176.792 176.300 0.028 0.000 0.985 110 R CA 0.602 56.715 56.100 0.022 0.000 1.051 110 R CB -0.187 30.127 30.300 0.024 0.000 0.935 110 R HN 0.225 nan 8.270 nan 0.000 0.410 111 E N 0.917 121.125 120.200 0.013 0.000 2.722 111 E HA -0.238 4.112 4.350 -0.000 0.000 0.265 111 E C -0.793 175.825 176.600 0.030 0.000 1.081 111 E CA 1.238 57.648 56.400 0.017 0.000 0.781 111 E CB -1.878 27.836 29.700 0.025 0.000 1.372 111 E HN 0.696 nan 8.360 nan 0.000 0.423 112 T N 1.127 115.697 114.554 0.025 0.000 2.817 112 T HA 0.250 4.600 4.350 -0.000 0.000 0.293 112 T C 0.174 174.881 174.700 0.012 0.000 0.964 112 T CA -0.123 61.998 62.100 0.037 0.000 1.085 112 T CB 1.707 70.593 68.868 0.029 0.000 0.921 112 T HN 0.157 nan 8.240 nan 0.000 0.502 113 S N 2.694 118.410 115.700 0.027 0.000 2.499 113 S HA 0.334 4.804 4.470 -0.000 0.000 0.275 113 S C 0.508 175.098 174.600 -0.016 0.000 1.257 113 S CA -0.682 57.523 58.200 0.009 0.000 1.050 113 S CB -0.177 63.039 63.200 0.026 0.000 0.937 113 S HN 0.629 nan 8.310 nan 0.000 0.490 114 L N 5.412 126.616 121.223 -0.033 0.000 3.229 114 L HA 0.321 4.661 4.340 -0.000 0.000 0.286 114 L C -0.384 176.463 176.870 -0.039 0.000 1.239 114 L CA -0.344 54.464 54.840 -0.053 0.000 1.035 114 L CB 0.831 42.846 42.059 -0.074 0.000 1.408 114 L HN 0.410 nan 8.230 nan 0.000 0.593 115 V N 2.155 122.056 119.914 -0.022 0.000 2.506 115 V HA -0.107 4.013 4.120 -0.000 0.000 0.296 115 V C 0.602 176.688 176.094 -0.014 0.000 1.004 115 V CA 0.692 62.983 62.300 -0.014 0.000 1.150 115 V CB -0.139 31.681 31.823 -0.004 0.000 0.911 115 V HN 0.548 nan 8.190 nan 0.000 0.476 116 D N 2.508 122.899 120.400 -0.015 0.000 2.837 116 D HA -0.145 4.495 4.640 -0.000 0.000 0.230 116 D C 0.556 176.842 176.300 -0.024 0.000 1.152 116 D CA 1.266 55.257 54.000 -0.014 0.000 0.736 116 D CB -0.854 39.941 40.800 -0.007 0.000 1.084 116 D HN 0.686 nan 8.370 nan 0.000 0.429 117 T N 0.830 115.362 114.554 -0.036 0.000 2.845 117 T HA 0.204 4.554 4.350 -0.000 0.000 0.288 117 T C 0.128 174.795 174.700 -0.054 0.000 0.980 117 T CA -0.426 61.642 62.100 -0.054 0.000 1.071 117 T CB 1.796 70.616 68.868 -0.079 0.000 0.941 117 T HN -0.062 nan 8.240 nan 0.000 0.487 118 D N 2.794 123.160 120.400 -0.057 0.000 2.411 118 D HA 0.271 4.911 4.640 -0.000 0.000 0.225 118 D C 0.060 176.321 176.300 -0.065 0.000 1.156 118 D CA -0.333 53.637 54.000 -0.049 0.000 0.874 118 D CB 0.309 41.086 40.800 -0.038 0.000 1.034 118 D HN 0.318 nan 8.370 nan 0.000 0.502 119 L N 2.979 124.165 121.223 -0.062 0.000 2.965 119 L HA 0.338 4.678 4.340 -0.000 0.000 0.254 119 L C 0.920 177.760 176.870 -0.050 0.000 1.220 119 L CA -0.423 54.374 54.840 -0.072 0.000 1.023 119 L CB 0.028 42.038 42.059 -0.082 0.000 1.355 119 L HN 0.064 nan 8.230 nan 0.000 0.545 120 R N 0.985 121.463 120.500 -0.037 0.000 2.640 120 R HA 0.027 4.367 4.340 -0.000 0.000 0.270 120 R C 0.684 176.968 176.300 -0.027 0.000 1.024 120 R CA 0.269 56.354 56.100 -0.026 0.000 1.085 120 R CB 0.062 30.351 30.300 -0.019 0.000 0.963 120 R HN 0.074 nan 8.270 nan 0.000 0.426 121 K N -0.382 120.006 120.400 -0.021 0.000 3.048 121 K HA -0.279 4.041 4.320 -0.000 0.000 0.274 121 K C -0.390 176.194 176.600 -0.026 0.000 1.098 121 K CA 0.748 57.023 56.287 -0.020 0.000 0.807 121 K CB -1.770 30.719 32.500 -0.018 0.000 1.217 121 K HN 0.545 nan 8.250 nan 0.000 0.477 122 C N 0.266 119.546 119.300 -0.034 0.000 2.595 122 C HA 0.363 4.823 4.460 -0.000 0.000 0.384 122 C C 1.070 176.041 174.990 -0.032 0.000 1.289 122 C CA -0.805 58.187 59.018 -0.043 0.000 2.372 122 C CB 0.815 28.518 27.740 -0.062 0.000 2.593 122 C HN 0.180 nan 8.230 nan 0.000 0.639 123 V N 3.438 123.333 119.914 -0.033 0.000 2.357 123 V HA 0.305 4.425 4.120 -0.000 0.000 0.284 123 V C 0.132 176.212 176.094 -0.025 0.000 1.018 123 V CA 0.045 62.333 62.300 -0.021 0.000 0.841 123 V CB 1.063 32.877 31.823 -0.015 0.000 0.991 123 V HN 0.757 nan 8.190 nan 0.000 0.437 124 L N 4.378 125.589 121.223 -0.019 0.000 3.066 124 L HA 0.375 4.715 4.340 -0.000 0.000 0.265 124 L C 1.046 177.912 176.870 -0.006 0.000 1.232 124 L CA -0.248 54.579 54.840 -0.022 0.000 1.031 124 L CB 0.131 42.167 42.059 -0.038 0.000 1.379 124 L HN 0.521 nan 8.230 nan 0.000 0.563 125 R N 1.022 121.524 120.500 0.004 0.000 2.485 125 R HA 0.053 4.393 4.340 -0.000 0.000 0.304 125 R C 1.334 177.642 176.300 0.014 0.000 0.934 125 R CA 0.975 57.083 56.100 0.014 0.000 1.102 125 R CB -0.053 30.255 30.300 0.014 0.000 0.906 125 R HN 0.436 nan 8.270 nan 0.000 0.407 126 G N 1.627 110.440 108.800 0.021 0.000 2.175 126 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.265 126 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.265 126 G C 0.303 175.212 174.900 0.014 0.000 0.979 126 G CA 0.317 45.430 45.100 0.020 0.000 0.663 126 G HN 0.880 nan 8.290 nan 0.000 0.533 127 A N -0.084 122.739 122.820 0.005 0.000 2.425 127 A HA 0.510 4.830 4.320 -0.000 0.000 0.249 127 A C 0.338 177.918 177.584 -0.007 0.000 1.084 127 A CA 0.498 52.534 52.037 -0.001 0.000 0.781 127 A CB 0.478 19.468 19.000 -0.016 0.000 1.019 127 A HN 0.441 nan 8.150 nan 0.000 0.490 128 D N 1.845 122.245 120.400 -0.000 0.000 2.339 128 D HA 0.332 4.972 4.640 -0.000 0.000 0.241 128 D C -0.147 176.142 176.300 -0.019 0.000 1.183 128 D CA -0.188 53.810 54.000 -0.005 0.000 0.859 128 D CB 0.725 41.530 40.800 0.009 0.000 1.067 128 D HN 0.163 nan 8.370 nan 0.000 0.484 129 L N 2.592 123.787 121.223 -0.046 0.000 2.857 129 L HA 0.224 4.564 4.340 -0.000 0.000 0.249 129 L C 0.524 177.352 176.870 -0.070 0.000 1.172 129 L CA -0.045 54.754 54.840 -0.069 0.000 0.980 129 L CB -0.386 41.604 42.059 -0.115 0.000 1.299 129 L HN 0.245 nan 8.230 nan 0.000 0.535 130 S N 0.488 116.159 115.700 -0.047 0.000 2.563 130 S HA 0.284 4.754 4.470 -0.000 0.000 0.294 130 S C 1.415 175.996 174.600 -0.032 0.000 1.279 130 S CA 0.735 58.912 58.200 -0.039 0.000 1.069 130 S CB 0.061 63.252 63.200 -0.016 0.000 0.828 130 S HN 0.677 nan 8.310 nan 0.000 0.497 131 G N 1.866 110.645 108.800 -0.036 0.000 2.187 131 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.261 131 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.261 131 G C 0.179 175.064 174.900 -0.026 0.000 1.000 131 G CA 0.097 45.182 45.100 -0.025 0.000 0.718 131 G HN 1.201 nan 8.290 nan 0.000 0.519 132 A N -0.381 122.414 122.820 -0.043 0.000 2.354 132 A HA 0.720 5.040 4.320 -0.000 0.000 0.269 132 A C 0.732 178.290 177.584 -0.043 0.000 1.109 132 A CA -0.046 51.966 52.037 -0.041 0.000 0.800 132 A CB 0.421 19.385 19.000 -0.061 0.000 1.045 132 A HN 0.595 nan 8.150 nan 0.000 0.489 133 R N 1.591 122.073 120.500 -0.030 0.000 2.196 133 R HA 0.311 4.651 4.340 -0.000 0.000 0.340 133 R C 0.300 176.580 176.300 -0.034 0.000 1.043 133 R CA 0.566 56.650 56.100 -0.027 0.000 0.883 133 R CB 0.324 30.616 30.300 -0.012 0.000 1.078 133 R HN 0.823 nan 8.270 nan 0.000 0.462 134 T N -0.703 113.826 114.554 -0.041 0.000 3.228 134 T HA 0.089 4.439 4.350 -0.000 0.000 0.278 134 T C 0.234 174.919 174.700 -0.025 0.000 1.014 134 T CA -0.416 61.658 62.100 -0.042 0.000 0.904 134 T CB 0.388 69.218 68.868 -0.063 0.000 1.110 134 T HN 0.345 nan 8.240 nan 0.000 0.541 135 T N 2.820 117.363 114.554 -0.017 0.000 2.792 135 T HA 0.407 4.757 4.350 -0.000 0.000 0.286 135 T C 1.542 176.239 174.700 -0.005 0.000 0.970 135 T CA 1.177 63.272 62.100 -0.007 0.000 1.187 135 T CB -0.196 68.669 68.868 -0.005 0.000 0.915 135 T HN 0.856 nan 8.240 nan 0.000 0.529 136 G N 2.735 111.536 108.800 0.002 0.000 2.179 136 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.260 136 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.260 136 G C 0.357 175.255 174.900 -0.003 0.000 0.977 136 G CA -0.069 45.033 45.100 0.003 0.000 0.641 136 G HN 1.198 nan 8.290 nan 0.000 0.533 137 A N -0.035 122.779 122.820 -0.010 0.000 2.498 137 A HA 0.603 4.923 4.320 -0.000 0.000 0.239 137 A C 0.766 178.343 177.584 -0.011 0.000 1.068 137 A CA 0.550 52.575 52.037 -0.021 0.000 0.766 137 A CB 0.164 19.144 19.000 -0.034 0.000 1.003 137 A HN 0.549 nan 8.150 nan 0.000 0.497 138 R N 2.117 122.606 120.500 -0.018 0.000 2.247 138 R HA 0.398 4.738 4.340 -0.000 0.000 0.329 138 R C -0.466 175.825 176.300 -0.015 0.000 1.014 138 R CA -0.096 55.998 56.100 -0.010 0.000 0.907 138 R CB 0.683 30.976 30.300 -0.012 0.000 1.146 138 R HN 0.696 nan 8.270 nan 0.000 0.499 139 L N 1.898 123.119 121.223 -0.003 0.000 2.965 139 L HA 0.185 4.525 4.340 -0.000 0.000 0.254 139 L C -0.243 176.631 176.870 0.007 0.000 1.220 139 L CA -0.149 54.688 54.840 -0.004 0.000 1.023 139 L CB 0.245 42.303 42.059 -0.002 0.000 1.355 139 L HN 0.529 nan 8.230 nan 0.000 0.545 140 D N 1.348 121.752 120.400 0.006 0.000 2.488 140 D HA -0.051 4.589 4.640 -0.000 0.000 0.238 140 D C 0.154 176.453 176.300 -0.002 0.000 1.138 140 D CA 0.498 54.501 54.000 0.005 0.000 0.873 140 D CB 0.905 41.707 40.800 0.003 0.000 1.183 140 D HN 0.117 nan 8.370 nan 0.000 0.458 141 D N -0.581 119.818 120.400 -0.002 0.000 3.039 141 D HA -0.191 4.449 4.640 -0.000 0.000 0.222 141 D C 0.092 176.389 176.300 -0.005 0.000 1.179 141 D CA 1.129 55.125 54.000 -0.006 0.000 0.880 141 D CB -1.284 39.511 40.800 -0.009 0.000 1.115 141 D HN 0.553 nan 8.370 nan 0.000 0.416 142 A N 0.144 122.964 122.820 -0.001 0.000 2.304 142 A HA 0.401 4.721 4.320 -0.000 0.000 0.271 142 A C 0.257 177.845 177.584 0.007 0.000 1.091 142 A CA -0.178 51.856 52.037 -0.004 0.000 0.812 142 A CB 0.733 19.728 19.000 -0.009 0.000 1.056 142 A HN 0.017 nan 8.150 nan 0.000 0.489 143 D N 1.638 122.041 120.400 0.004 0.000 2.443 143 D HA 0.394 5.034 4.640 -0.000 0.000 0.221 143 D C 0.288 176.603 176.300 0.025 0.000 1.097 143 D CA -0.059 53.949 54.000 0.014 0.000 0.865 143 D CB 0.638 41.442 40.800 0.006 0.000 1.034 143 D HN 0.408 nan 8.370 nan 0.000 0.511 144 L N 2.905 124.161 121.223 0.054 0.000 2.640 144 L HA 0.269 4.609 4.340 -0.000 0.000 0.230 144 L C 1.133 178.057 176.870 0.090 0.000 1.123 144 L CA -0.329 54.552 54.840 0.069 0.000 0.900 144 L CB 0.036 42.164 42.059 0.115 0.000 1.146 144 L HN 0.047 nan 8.230 nan 0.000 0.484 145 R N 1.286 121.830 120.500 0.073 0.000 2.486 145 R HA 0.031 4.371 4.340 -0.000 0.000 0.304 145 R C 1.357 177.694 176.300 0.063 0.000 0.913 145 R CA 0.972 57.113 56.100 0.069 0.000 1.124 145 R CB -0.126 30.199 30.300 0.042 0.000 0.891 145 R HN 0.407 nan 8.270 nan 0.000 0.410 146 G N 1.517 110.364 108.800 0.078 0.000 2.184 146 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.264 146 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.264 146 G C 0.330 175.266 174.900 0.060 0.000 0.975 146 G CA 0.162 45.301 45.100 0.065 0.000 0.642 146 G HN 0.883 nan 8.290 nan 0.000 0.536 147 A N -0.132 122.725 122.820 0.061 0.000 2.366 147 A HA 0.642 4.962 4.320 -0.000 0.000 0.249 147 A C 0.699 178.302 177.584 0.032 0.000 1.084 147 A CA 1.107 53.161 52.037 0.029 0.000 0.794 147 A CB 0.385 19.385 19.000 0.001 0.000 1.034 147 A HN 0.742 nan 8.150 nan 0.000 0.491 148 T N 1.616 116.172 114.554 0.003 0.000 2.727 148 T HA 0.472 4.822 4.350 -0.000 0.000 0.298 148 T C -0.093 174.569 174.700 -0.063 0.000 0.942 148 T CA 0.014 62.114 62.100 0.001 0.000 0.997 148 T CB 0.048 68.919 68.868 0.006 0.000 0.917 148 T HN 1.260 nan 8.240 nan 0.000 0.487 149 V N 1.109 120.965 119.914 -0.097 0.000 2.823 149 V HA 0.690 4.810 4.120 -0.000 0.000 0.312 149 V C -0.837 175.124 176.094 -0.221 0.000 1.072 149 V CA -1.115 61.021 62.300 -0.274 0.000 0.937 149 V CB 2.230 33.646 31.823 -0.679 0.000 1.013 149 V HN 0.545 nan 8.190 nan 0.000 0.430 150 D N 4.363 124.630 120.400 -0.221 0.000 2.348 150 D HA 0.413 5.053 4.640 -0.000 0.000 0.249 150 D C -1.904 174.314 176.300 -0.136 0.000 1.110 150 D CA -1.767 52.165 54.000 -0.114 0.000 0.967 150 D CB 1.749 42.502 40.800 -0.079 0.000 1.139 150 D HN 0.419 nan 8.370 nan 0.000 0.466 151 P HA -0.121 nan 4.420 nan 0.000 0.221 151 P C 1.455 178.775 177.300 0.032 0.000 1.145 151 P CA 0.406 63.584 63.100 0.130 0.000 0.795 151 P CB 0.349 32.107 31.700 0.096 0.000 0.775 152 V N -0.617 119.275 119.914 -0.036 0.000 2.515 152 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 152 V C 1.990 178.057 176.094 -0.045 0.000 1.058 152 V CA 1.351 63.626 62.300 -0.042 0.000 1.064 152 V CB -0.908 30.888 31.823 -0.045 0.000 0.675 152 V HN 0.009 nan 8.190 nan 0.000 0.461 153 L N -0.842 120.307 121.223 -0.124 0.000 2.056 153 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 153 L C 2.014 178.892 176.870 0.013 0.000 1.078 153 L CA 1.974 56.725 54.840 -0.148 0.000 0.749 153 L CB -0.333 41.514 42.059 -0.353 0.000 0.901 153 L HN 0.474 nan 8.230 nan 0.000 0.433 154 W N -0.072 121.277 121.300 0.082 0.000 3.109 154 W HA -0.026 4.634 4.660 -0.000 0.000 0.242 154 W C 1.696 178.268 176.519 0.088 0.000 1.318 154 W CA -0.261 57.197 57.345 0.189 0.000 1.491 154 W CB 0.069 29.603 29.460 0.123 0.000 1.120 154 W HN 0.135 nan 8.180 nan 0.000 0.715 155 R N -1.649 118.973 120.500 0.204 0.000 2.591 155 R HA 0.041 4.381 4.340 -0.000 0.000 0.288 155 R C 1.503 177.857 176.300 0.089 0.000 0.947 155 R CA 1.011 57.147 56.100 0.059 0.000 1.085 155 R CB 0.319 30.526 30.300 -0.156 0.000 1.618 155 R HN 0.070 nan 8.270 nan 0.000 0.524 156 T N -2.732 111.874 114.554 0.086 0.000 3.111 156 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 156 T C 0.269 175.008 174.700 0.065 0.000 0.983 156 T CA -0.227 61.908 62.100 0.059 0.000 0.900 156 T CB 0.923 69.803 68.868 0.020 0.000 1.132 156 T HN 0.090 nan 8.240 nan 0.000 0.531 157 A N 1.847 124.727 122.820 0.099 0.000 2.330 157 A HA 0.740 5.060 4.320 -0.000 0.000 0.327 157 A C 0.347 177.999 177.584 0.113 0.000 1.155 157 A CA -0.711 51.374 52.037 0.080 0.000 0.803 157 A CB 1.032 20.064 19.000 0.053 0.000 1.208 157 A HN 0.594 nan 8.150 nan 0.000 0.477 158 S N 1.662 117.407 115.700 0.075 0.000 2.510 158 S HA 0.429 4.899 4.470 -0.000 0.000 0.279 158 S C 0.015 174.660 174.600 0.075 0.000 1.284 158 S CA -0.270 57.974 58.200 0.074 0.000 1.059 158 S CB 0.149 63.375 63.200 0.044 0.000 0.901 158 S HN 0.576 nan 8.310 nan 0.000 0.491 159 L N 2.999 124.274 121.223 0.088 0.000 3.267 159 L HA 0.251 4.591 4.340 -0.000 0.000 0.289 159 L C -0.497 176.384 176.870 0.019 0.000 1.260 159 L CA -0.395 54.489 54.840 0.074 0.000 1.034 159 L CB 0.675 42.815 42.059 0.136 0.000 1.413 159 L HN 0.528 nan 8.230 nan 0.000 0.594 160 V N 1.616 121.538 119.914 0.013 0.000 2.509 160 V HA 0.091 4.211 4.120 -0.000 0.000 0.297 160 V C 1.553 177.637 176.094 -0.015 0.000 1.014 160 V CA 1.261 63.556 62.300 -0.009 0.000 1.127 160 V CB 0.084 31.907 31.823 -0.000 0.000 0.925 160 V HN 0.736 nan 8.190 nan 0.000 0.480 161 G N 3.787 112.568 108.800 -0.032 0.000 2.153 161 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.252 161 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.252 161 G C 0.354 175.241 174.900 -0.022 0.000 0.994 161 G CA 0.159 45.242 45.100 -0.029 0.000 0.698 161 G HN 1.570 nan 8.290 nan 0.000 0.521 162 A N 0.119 122.927 122.820 -0.019 0.000 2.363 162 A HA 0.711 5.031 4.320 -0.000 0.000 0.270 162 A C 0.788 178.370 177.584 -0.004 0.000 1.121 162 A CA -0.310 51.729 52.037 0.003 0.000 0.800 162 A CB 0.340 19.363 19.000 0.038 0.000 1.052 162 A HN 0.521 nan 8.150 nan 0.000 0.493 163 R N 1.362 121.868 120.500 0.009 0.000 2.216 163 R HA 0.453 4.793 4.340 -0.000 0.000 0.332 163 R C -0.275 176.046 176.300 0.035 0.000 1.056 163 R CA -0.337 55.767 56.100 0.006 0.000 0.901 163 R CB 0.698 31.000 30.300 0.004 0.000 1.039 163 R HN 0.626 nan 8.270 nan 0.000 0.456 164 V N -1.244 118.679 119.914 0.015 0.000 3.102 164 V HA 0.524 4.644 4.120 -0.000 0.000 0.312 164 V C -0.670 175.428 176.094 0.006 0.000 1.135 164 V CA -1.282 61.045 62.300 0.045 0.000 1.022 164 V CB 2.183 34.017 31.823 0.018 0.000 1.056 164 V HN 0.775 nan 8.190 nan 0.000 0.436 165 D N 0.694 121.111 120.400 0.028 0.000 2.437 165 D HA 0.491 5.131 4.640 -0.000 0.000 0.259 165 D C 1.056 177.347 176.300 -0.015 0.000 1.118 165 D CA -0.249 53.756 54.000 0.009 0.000 1.017 165 D CB 1.391 42.208 40.800 0.029 0.000 1.120 165 D HN 0.269 nan 8.370 nan 0.000 0.541 166 V N 0.525 120.430 119.914 -0.015 0.000 2.287 166 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 166 V C 1.641 177.724 176.094 -0.018 0.000 1.053 166 V CA 2.225 64.511 62.300 -0.024 0.000 1.027 166 V CB -0.739 31.076 31.823 -0.014 0.000 0.646 166 V HN 0.595 nan 8.190 nan 0.000 0.447 167 D N -0.146 120.257 120.400 0.005 0.000 2.123 167 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 167 D C 2.268 178.579 176.300 0.018 0.000 0.992 167 D CA 1.461 55.472 54.000 0.019 0.000 0.833 167 D CB -0.181 40.643 40.800 0.040 0.000 0.954 167 D HN 0.577 nan 8.370 nan 0.000 0.455 168 Q N 0.361 120.176 119.800 0.025 0.000 2.230 168 Q HA 0.029 4.369 4.340 -0.000 0.000 0.202 168 Q C 2.206 178.075 176.000 -0.217 0.000 0.963 168 Q CA 0.818 56.620 55.803 -0.003 0.000 0.866 168 Q CB 0.004 28.822 28.738 0.133 0.000 0.931 168 Q HN 0.198 nan 8.270 nan 0.000 0.452 169 A N 0.405 123.136 122.820 -0.149 0.000 1.972 169 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 169 A C 2.258 179.782 177.584 -0.101 0.000 1.169 169 A CA 1.154 53.092 52.037 -0.165 0.000 0.635 169 A CB -0.435 18.497 19.000 -0.112 0.000 0.810 169 A HN 0.201 nan 8.150 nan 0.000 0.446 170 V N -0.377 119.494 119.914 -0.072 0.000 2.323 170 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 170 V C 3.036 179.096 176.094 -0.057 0.000 1.041 170 V CA 1.691 63.967 62.300 -0.041 0.000 1.025 170 V CB -1.147 30.665 31.823 -0.017 0.000 0.656 170 V HN 0.588 nan 8.190 nan 0.000 0.451 171 A N -0.276 122.503 122.820 -0.070 0.000 1.940 171 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 171 A C 2.125 179.565 177.584 -0.240 0.000 1.176 171 A CA 2.102 54.111 52.037 -0.047 0.000 0.631 171 A CB -0.749 18.329 19.000 0.129 0.000 0.814 171 A HN 0.570 nan 8.150 nan 0.000 0.446 172 F N 0.814 120.331 119.950 -0.721 0.000 2.234 172 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 172 F C 2.336 178.039 175.800 -0.161 0.000 1.087 172 F CA 1.166 58.707 58.000 -0.765 0.000 1.340 172 F CB -0.163 38.249 39.000 -0.980 0.000 1.031 172 F HN 0.231 nan 8.300 nan 0.000 0.500 173 A N 0.145 122.913 122.820 -0.087 0.000 1.968 173 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 173 A C 2.261 179.805 177.584 -0.067 0.000 1.169 173 A CA 1.163 53.167 52.037 -0.054 0.000 0.638 173 A CB -1.251 17.753 19.000 0.007 0.000 0.812 173 A HN 0.446 nan 8.150 nan 0.000 0.446 174 A N -0.489 122.290 122.820 -0.068 0.000 2.072 174 A HA 0.422 4.741 4.320 -0.000 0.000 0.216 174 A C 2.214 179.760 177.584 -0.063 0.000 1.156 174 A CA 1.201 53.212 52.037 -0.042 0.000 0.701 174 A CB -0.578 18.413 19.000 -0.016 0.000 0.816 174 A HN 0.896 nan 8.150 nan 0.000 0.458 175 A N -1.115 121.640 122.820 -0.109 0.000 2.172 175 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 175 A C 1.428 178.804 177.584 -0.348 0.000 1.154 175 A CA 1.373 53.312 52.037 -0.164 0.000 0.701 175 A CB -0.622 18.315 19.000 -0.104 0.000 0.789 175 A HN 0.632 nan 8.150 nan 0.000 0.465 176 H N -2.284 116.640 119.070 -0.244 0.000 2.542 176 H HA 0.384 4.940 4.556 -0.000 0.000 0.283 176 H C 1.470 176.730 175.328 -0.114 0.000 1.059 176 H CA 0.525 56.452 56.048 -0.202 0.000 1.162 176 H CB 0.658 30.250 29.762 -0.283 0.000 1.539 176 H HN 0.502 nan 8.280 nan 0.000 0.543 177 G N 0.060 108.847 108.800 -0.021 0.000 2.254 177 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.225 177 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.225 177 G C -0.053 174.843 174.900 -0.005 0.000 1.003 177 G CA -0.233 44.860 45.100 -0.011 0.000 0.622 177 G HN 0.105 nan 8.290 nan 0.000 0.507 178 L N 1.146 122.368 121.223 -0.002 0.000 2.461 178 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 178 L C 0.786 177.652 176.870 -0.007 0.000 1.197 178 L CA -0.127 54.710 54.840 -0.004 0.000 0.836 178 L CB 1.116 43.172 42.059 -0.004 0.000 1.105 178 L HN 0.267 nan 8.230 nan 0.000 0.477 179 C N 3.448 122.745 119.300 -0.005 0.000 2.340 179 C HA 0.472 4.932 4.460 -0.000 0.000 0.323 179 C C -0.033 174.956 174.990 -0.003 0.000 1.260 179 C CA -0.947 58.069 59.018 -0.003 0.000 1.464 179 C CB 0.844 28.582 27.740 -0.002 0.000 2.156 179 C HN 0.610 nan 8.230 nan 0.000 0.476 180 L N 4.020 125.242 121.223 -0.002 0.000 2.410 180 L HA 0.522 4.862 4.340 -0.000 0.000 0.273 180 L C 0.768 177.638 176.870 -0.000 0.000 1.152 180 L CA 0.828 55.667 54.840 -0.002 0.000 0.855 180 L CB 1.066 43.124 42.059 -0.001 0.000 1.129 180 L HN 0.836 nan 8.230 nan 0.000 0.463 181 A N 2.913 125.733 122.820 -0.001 0.000 2.425 181 A HA 0.605 4.925 4.320 -0.000 0.000 0.201 181 A C 1.129 178.713 177.584 -0.000 0.000 1.431 181 A CA 0.630 52.667 52.037 -0.000 0.000 1.066 181 A CB -0.562 18.438 19.000 -0.000 0.000 1.318 181 A HN 1.358 nan 8.150 nan 0.000 0.534 182 G N -0.392 108.408 108.800 -0.001 0.000 2.543 182 G HA2 0.124 4.084 3.960 -0.000 0.000 0.286 182 G HA3 0.124 4.084 3.960 -0.000 0.000 0.286 182 G C 0.796 175.694 174.900 -0.002 0.000 1.153 182 G CA 0.175 45.274 45.100 -0.002 0.000 0.968 182 G HN 1.693 nan 8.290 nan 0.000 0.544 183 G N 0.000 108.799 108.800 -0.001 0.000 5.446 183 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 183 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 183 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 183 G HN 0.000 nan 8.290 nan 0.000 0.925