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 2bm5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQQWVDCEFT GRDFRDEDLS RLHTERAMFS ECDFSGVNLA ESQHRGSAFR DATA SEQUENCE NCTFERTTLW HSTFAQCSML GSVFVACRLR PLTLDDVDFT LAVLGGNDLR DATA SEQUENCE GLNLTGCRLR ETSLVDTDLR KCVLRGADLS GARTTGARLD DADLRGATVD DATA SEQUENCE PVLWRTASLV GARVDVDQAV AFAAAHGLCL AGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.114 0.000 1.302 2 Q N 3.239 122.949 119.800 -0.149 0.000 2.257 2 Q HA 0.607 4.937 4.340 -0.016 0.000 0.262 2 Q C -1.217 174.624 176.000 -0.265 0.000 0.997 2 Q CA -0.948 54.748 55.803 -0.179 0.000 0.873 2 Q CB 2.649 31.220 28.738 -0.278 0.000 1.312 2 Q HN 0.584 nan 8.270 nan 0.000 0.450 3 Q N 1.234 120.949 119.800 -0.141 0.000 2.304 3 Q HA 0.348 4.678 4.340 -0.016 0.000 0.270 3 Q C -1.488 174.654 176.000 0.237 0.000 1.035 3 Q CA -0.502 55.277 55.803 -0.039 0.000 0.781 3 Q CB 1.986 30.727 28.738 0.004 0.000 1.261 3 Q HN 0.486 nan 8.270 nan 0.000 0.444 4 W N 2.980 124.395 121.300 0.192 0.000 2.391 4 W HA 0.460 5.113 4.660 -0.011 0.000 0.312 4 W C -0.901 175.718 176.519 0.166 0.000 1.003 4 W CA -0.796 56.689 57.345 0.234 0.000 1.375 4 W CB 1.023 30.733 29.460 0.417 0.000 1.253 4 W HN 0.230 nan 8.180 nan 0.000 0.416 5 V N 4.027 124.126 119.914 0.307 0.000 2.448 5 V HA 0.268 4.378 4.120 -0.016 0.000 0.295 5 V C 0.227 176.381 176.094 0.099 0.000 1.025 5 V CA -0.852 61.553 62.300 0.174 0.000 0.859 5 V CB 1.763 33.661 31.823 0.126 0.000 0.988 5 V HN 0.538 nan 8.190 nan 0.000 0.431 6 D N 1.677 122.110 120.400 0.055 0.000 2.772 6 D HA -0.172 4.458 4.640 -0.016 0.000 0.233 6 D C 0.040 176.293 176.300 -0.079 0.000 1.143 6 D CA 0.655 54.649 54.000 -0.010 0.000 0.700 6 D CB -0.895 39.900 40.800 -0.008 0.000 1.076 6 D HN 0.583 nan 8.370 nan 0.000 0.430 7 C N 0.478 119.714 119.300 -0.106 0.000 2.365 7 C HA 0.592 5.043 4.460 -0.016 0.000 0.349 7 C C 0.797 175.525 174.990 -0.437 0.000 1.191 7 C CA -0.605 58.226 59.018 -0.312 0.000 2.114 7 C CB 1.767 29.321 27.740 -0.310 0.000 2.367 7 C HN 0.299 nan 8.230 nan 0.000 0.530 8 E N 0.883 120.729 120.200 -0.591 0.000 2.224 8 E HA 0.634 4.974 4.350 -0.016 0.000 0.265 8 E C -1.862 174.369 176.600 -0.615 0.000 0.878 8 E CA -0.313 55.808 56.400 -0.465 0.000 0.759 8 E CB 0.813 30.350 29.700 -0.271 0.000 1.164 8 E HN 0.526 nan 8.360 nan 0.000 0.414 9 F N 2.281 122.089 119.950 -0.237 0.000 2.507 9 F HA 0.395 4.916 4.527 -0.010 0.000 0.328 9 F C -0.309 175.490 175.800 -0.003 0.000 1.136 9 F CA -0.552 57.399 58.000 -0.082 0.000 0.930 9 F CB 2.522 41.599 39.000 0.129 0.000 1.166 9 F HN 0.230 nan 8.300 nan 0.000 0.436 10 T N 1.410 116.040 114.554 0.127 0.000 2.824 10 T HA 0.510 4.851 4.350 -0.016 0.000 0.282 10 T C 0.612 175.337 174.700 0.041 0.000 0.993 10 T CA -0.333 61.815 62.100 0.080 0.000 0.967 10 T CB 1.582 70.460 68.868 0.016 0.000 0.960 10 T HN 0.994 nan 8.240 nan 0.000 0.441 11 G N 2.823 111.645 108.800 0.035 0.000 2.233 11 G HA2 -0.256 3.695 3.960 -0.016 0.000 0.270 11 G HA3 -0.256 3.695 3.960 -0.016 0.000 0.270 11 G C 0.201 175.050 174.900 -0.085 0.000 1.011 11 G CA -0.124 44.964 45.100 -0.019 0.000 0.762 11 G HN 0.572 nan 8.290 nan 0.000 0.511 12 R N 0.400 120.829 120.500 -0.118 0.000 2.390 12 R HA 0.294 4.624 4.340 -0.016 0.000 0.291 12 R C -0.344 175.659 176.300 -0.495 0.000 1.070 12 R CA -0.752 55.134 56.100 -0.357 0.000 1.014 12 R CB 0.805 30.774 30.300 -0.551 0.000 1.007 12 R HN 0.248 nan 8.270 nan 0.000 0.466 13 D N 2.641 122.755 120.400 -0.478 0.000 2.393 13 D HA 0.069 4.700 4.640 -0.016 0.000 0.232 13 D C -0.199 175.835 176.300 -0.444 0.000 1.192 13 D CA -0.254 53.530 54.000 -0.360 0.000 0.882 13 D CB 0.062 40.730 40.800 -0.219 0.000 1.038 13 D HN 0.327 nan 8.370 nan 0.000 0.499 14 F N 1.950 121.724 119.950 -0.294 0.000 2.664 14 F HA 0.258 4.775 4.527 -0.017 0.000 0.303 14 F C 1.279 177.015 175.800 -0.106 0.000 1.092 14 F CA -0.500 57.373 58.000 -0.212 0.000 1.305 14 F CB 0.092 38.876 39.000 -0.360 0.000 1.054 14 F HN -0.004 nan 8.300 nan 0.000 0.565 15 R N 1.605 122.121 120.500 0.027 0.000 2.523 15 R HA -0.105 4.225 4.340 -0.016 0.000 0.281 15 R C 0.244 176.588 176.300 0.073 0.000 0.969 15 R CA 0.941 57.067 56.100 0.044 0.000 1.093 15 R CB -0.118 30.182 30.300 0.001 0.000 0.917 15 R HN 0.277 nan 8.270 nan 0.000 0.408 16 D N 0.140 120.593 120.400 0.089 0.000 2.946 16 D HA -0.171 4.459 4.640 -0.016 0.000 0.202 16 D C -0.486 175.874 176.300 0.099 0.000 1.068 16 D CA 1.385 55.434 54.000 0.082 0.000 1.011 16 D CB -0.617 40.216 40.800 0.055 0.000 1.105 16 D HN 0.658 nan 8.370 nan 0.000 0.425 17 E N 0.669 120.952 120.200 0.138 0.000 2.392 17 E HA 0.188 4.529 4.350 -0.016 0.000 0.259 17 E C 0.162 176.841 176.600 0.132 0.000 1.108 17 E CA -0.290 56.201 56.400 0.152 0.000 0.916 17 E CB 0.612 30.452 29.700 0.233 0.000 0.989 17 E HN -0.005 nan 8.360 nan 0.000 0.432 18 D N 2.506 122.972 120.400 0.110 0.000 2.380 18 D HA 0.101 4.731 4.640 -0.016 0.000 0.230 18 D C -0.405 175.941 176.300 0.076 0.000 1.154 18 D CA -0.072 53.978 54.000 0.084 0.000 0.859 18 D CB 0.291 41.130 40.800 0.064 0.000 1.045 18 D HN 0.318 nan 8.370 nan 0.000 0.495 19 L N 2.945 124.205 121.223 0.061 0.000 3.110 19 L HA 0.140 4.471 4.340 -0.016 0.000 0.266 19 L C 0.647 177.502 176.870 -0.025 0.000 1.257 19 L CA -0.452 54.386 54.840 -0.005 0.000 1.038 19 L CB 0.061 42.112 42.059 -0.013 0.000 1.395 19 L HN 0.284 nan 8.230 nan 0.000 0.566 20 S N 0.095 115.803 115.700 0.014 0.000 2.549 20 S HA 0.190 4.650 4.470 -0.016 0.000 0.286 20 S C 0.987 175.585 174.600 -0.004 0.000 1.314 20 S CA -0.347 57.868 58.200 0.026 0.000 1.062 20 S CB 0.816 64.047 63.200 0.053 0.000 0.865 20 S HN 0.579 nan 8.310 nan 0.000 0.498 21 R N -1.598 118.899 120.500 -0.006 0.000 3.989 21 R HA -0.178 4.152 4.340 -0.016 0.000 0.377 21 R C -0.098 176.202 176.300 0.000 0.000 1.158 21 R CA 0.760 56.861 56.100 0.001 0.000 1.035 21 R CB -2.194 28.124 30.300 0.030 0.000 1.557 21 R HN 0.651 nan 8.270 nan 0.000 0.551 22 L N 1.925 123.080 121.223 -0.114 0.000 2.525 22 L HA 0.067 4.397 4.340 -0.016 0.000 0.278 22 L C 0.044 176.803 176.870 -0.185 0.000 1.218 22 L CA 0.666 55.371 54.840 -0.226 0.000 0.878 22 L CB 0.271 42.116 42.059 -0.356 0.000 1.127 22 L HN 0.011 nan 8.230 nan 0.000 0.492 23 H N 2.162 121.015 119.070 -0.362 0.000 2.466 23 H HA 0.669 5.215 4.556 -0.016 0.000 0.338 23 H C -0.201 175.010 175.328 -0.195 0.000 1.091 23 H CA -0.167 55.694 56.048 -0.312 0.000 1.207 23 H CB 1.557 31.210 29.762 -0.182 0.000 1.466 23 H HN 0.779 nan 8.280 nan 0.000 0.493 24 T N 0.089 114.619 114.554 -0.040 0.000 2.906 24 T HA 0.667 5.008 4.350 -0.016 0.000 0.295 24 T C -0.670 174.149 174.700 0.198 0.000 1.061 24 T CA -1.048 61.195 62.100 0.238 0.000 1.000 24 T CB 2.517 71.721 68.868 0.560 0.000 1.103 24 T HN 0.631 nan 8.240 nan 0.000 0.486 25 E N 0.864 121.193 120.200 0.216 0.000 2.311 25 E HA 0.430 4.770 4.350 -0.016 0.000 0.281 25 E C -0.360 176.318 176.600 0.130 0.000 0.905 25 E CA -0.800 55.691 56.400 0.150 0.000 0.778 25 E CB 1.053 30.820 29.700 0.111 0.000 1.240 25 E HN 0.795 nan 8.360 nan 0.000 0.410 26 R N 0.871 121.437 120.500 0.109 0.000 3.627 26 R HA -0.228 4.103 4.340 -0.016 0.000 0.281 26 R C -0.652 175.669 176.300 0.036 0.000 1.140 26 R CA 0.830 56.969 56.100 0.065 0.000 0.761 26 R CB -2.074 28.252 30.300 0.043 0.000 1.181 26 R HN 0.395 nan 8.270 nan 0.000 0.472 27 A N 0.692 123.550 122.820 0.063 0.000 2.310 27 A HA 0.626 4.937 4.320 -0.016 0.000 0.299 27 A C 0.029 177.484 177.584 -0.215 0.000 1.147 27 A CA -0.435 51.563 52.037 -0.065 0.000 0.818 27 A CB 0.898 19.953 19.000 0.091 0.000 1.096 27 A HN 0.223 nan 8.150 nan 0.000 0.495 28 M N 2.710 122.087 119.600 -0.371 0.000 2.125 28 M HA 0.641 5.111 4.480 -0.016 0.000 0.321 28 M C -2.090 173.988 176.300 -0.372 0.000 0.983 28 M CA -0.436 54.705 55.300 -0.265 0.000 0.934 28 M CB 0.180 32.696 32.600 -0.141 0.000 1.542 28 M HN 0.429 nan 8.290 nan 0.000 0.424 29 F N 2.733 122.687 119.950 0.007 0.000 2.375 29 F HA 0.542 5.062 4.527 -0.012 0.000 0.361 29 F C 0.226 176.121 175.800 0.157 0.000 1.117 29 F CA -0.550 57.545 58.000 0.158 0.000 1.037 29 F CB 1.706 40.810 39.000 0.174 0.000 1.192 29 F HN 0.541 nan 8.300 nan 0.000 0.452 30 S N 2.667 118.532 115.700 0.275 0.000 2.456 30 S HA 0.335 4.795 4.470 -0.016 0.000 0.316 30 S C -0.063 174.636 174.600 0.165 0.000 1.089 30 S CA -0.419 57.894 58.200 0.189 0.000 1.101 30 S CB 0.279 63.542 63.200 0.105 0.000 0.995 30 S HN 0.757 nan 8.310 nan 0.000 0.468 31 E N 1.609 121.898 120.200 0.148 0.000 2.297 31 E HA -0.198 4.143 4.350 -0.016 0.000 0.228 31 E C -0.612 176.023 176.600 0.058 0.000 1.213 31 E CA 0.378 56.831 56.400 0.087 0.000 0.712 31 E CB -2.025 27.707 29.700 0.054 0.000 1.202 31 E HN 0.531 nan 8.360 nan 0.000 0.376 32 C N 0.479 119.836 119.300 0.095 0.000 2.365 32 C HA 0.397 4.847 4.460 -0.016 0.000 0.349 32 C C 0.515 175.370 174.990 -0.225 0.000 1.191 32 C CA -0.804 58.198 59.018 -0.027 0.000 2.114 32 C CB 1.147 28.972 27.740 0.143 0.000 2.367 32 C HN 0.339 nan 8.230 nan 0.000 0.530 33 D N 0.378 120.575 120.400 -0.339 0.000 2.349 33 D HA 0.386 5.017 4.640 -0.016 0.000 0.232 33 D C -0.633 175.398 176.300 -0.449 0.000 1.071 33 D CA -0.317 53.495 54.000 -0.313 0.000 0.832 33 D CB 0.569 41.263 40.800 -0.176 0.000 1.086 33 D HN 0.447 nan 8.370 nan 0.000 0.504 34 F N 1.157 120.968 119.950 -0.233 0.000 2.750 34 F HA 0.194 4.711 4.527 -0.017 0.000 0.297 34 F C 1.111 176.883 175.800 -0.047 0.000 1.138 34 F CA -0.459 57.447 58.000 -0.156 0.000 1.346 34 F CB 0.313 39.095 39.000 -0.363 0.000 0.965 34 F HN 0.061 nan 8.300 nan 0.000 0.514 35 S N 0.295 116.029 115.700 0.057 0.000 2.560 35 S HA 0.356 4.817 4.470 -0.016 0.000 0.284 35 S C 1.354 176.017 174.600 0.104 0.000 1.327 35 S CA 0.495 58.748 58.200 0.089 0.000 1.055 35 S CB 0.698 63.924 63.200 0.043 0.000 0.868 35 S HN 0.770 nan 8.310 nan 0.000 0.506 36 G N 1.393 110.261 108.800 0.114 0.000 2.189 36 G HA2 -0.262 3.689 3.960 -0.016 0.000 0.267 36 G HA3 -0.262 3.689 3.960 -0.016 0.000 0.267 36 G C 0.207 175.178 174.900 0.117 0.000 0.975 36 G CA 0.217 45.375 45.100 0.097 0.000 0.644 36 G HN 0.699 nan 8.290 nan 0.000 0.537 37 V N 0.982 120.996 119.914 0.165 0.000 2.715 37 V HA 0.339 4.450 4.120 -0.016 0.000 0.299 37 V C 0.742 176.928 176.094 0.153 0.000 1.054 37 V CA -0.255 62.155 62.300 0.184 0.000 1.077 37 V CB 1.599 33.593 31.823 0.285 0.000 0.972 37 V HN 0.421 nan 8.190 nan 0.000 0.484 38 N N 4.181 122.955 118.700 0.124 0.000 2.462 38 N HA 0.283 5.014 4.740 -0.016 0.000 0.242 38 N C -0.323 175.249 175.510 0.103 0.000 1.010 38 N CA -0.065 53.046 53.050 0.102 0.000 0.939 38 N CB 0.777 39.309 38.487 0.075 0.000 1.127 38 N HN 0.662 nan 8.380 nan 0.000 0.509 39 L N 2.110 123.401 121.223 0.113 0.000 3.110 39 L HA 0.440 4.770 4.340 -0.016 0.000 0.266 39 L C 0.477 177.410 176.870 0.105 0.000 1.257 39 L CA -0.429 54.464 54.840 0.088 0.000 1.038 39 L CB 0.160 42.268 42.059 0.081 0.000 1.395 39 L HN 0.517 nan 8.230 nan 0.000 0.566 40 A N 0.270 123.177 122.820 0.145 0.000 2.540 40 A HA 0.086 4.396 4.320 -0.016 0.000 0.239 40 A C 1.004 178.678 177.584 0.150 0.000 1.061 40 A CA 0.307 52.482 52.037 0.230 0.000 0.758 40 A CB -0.092 19.101 19.000 0.322 0.000 0.991 40 A HN 0.659 nan 8.150 nan 0.000 0.502 41 E N 0.037 120.306 120.200 0.115 0.000 2.883 41 E HA -0.219 4.121 4.350 -0.016 0.000 0.271 41 E C 0.393 176.936 176.600 -0.095 0.000 1.049 41 E CA 0.718 57.119 56.400 0.001 0.000 0.817 41 E CB -2.074 27.662 29.700 0.061 0.000 1.407 41 E HN 1.025 nan 8.360 nan 0.000 0.434 42 S N 0.037 115.661 115.700 -0.126 0.000 2.593 42 S HA 0.351 4.811 4.470 -0.016 0.000 0.269 42 S C 0.099 174.374 174.600 -0.542 0.000 1.334 42 S CA -0.458 57.567 58.200 -0.292 0.000 1.015 42 S CB 1.596 64.700 63.200 -0.160 0.000 0.912 42 S HN 0.234 nan 8.310 nan 0.000 0.541 43 Q N 1.090 120.360 119.800 -0.884 0.000 2.323 43 Q HA 0.425 4.755 4.340 -0.016 0.000 0.271 43 Q C -1.251 174.150 176.000 -0.998 0.000 1.048 43 Q CA -0.606 54.691 55.803 -0.843 0.000 0.792 43 Q CB 1.861 30.070 28.738 -0.881 0.000 1.280 43 Q HN 0.780 nan 8.270 nan 0.000 0.441 44 H N 1.541 120.362 119.070 -0.415 0.000 2.667 44 H HA 0.492 5.038 4.556 -0.017 0.000 0.353 44 H C -1.024 174.273 175.328 -0.052 0.000 1.072 44 H CA -0.640 55.289 56.048 -0.198 0.000 1.214 44 H CB 2.453 32.077 29.762 -0.230 0.000 1.600 44 H HN 0.439 nan 8.280 nan 0.000 0.527 45 R N 0.872 121.454 120.500 0.137 0.000 2.514 45 R HA 0.391 4.721 4.340 -0.016 0.000 0.296 45 R C 0.302 176.684 176.300 0.135 0.000 1.012 45 R CA 0.177 56.345 56.100 0.113 0.000 0.897 45 R CB 0.993 31.322 30.300 0.048 0.000 1.184 45 R HN 0.996 nan 8.270 nan 0.000 0.440 46 G N 1.944 110.825 108.800 0.135 0.000 2.168 46 G HA2 -0.279 3.671 3.960 -0.016 0.000 0.257 46 G HA3 -0.279 3.671 3.960 -0.016 0.000 0.257 46 G C -0.267 174.715 174.900 0.135 0.000 0.997 46 G CA 0.626 45.794 45.100 0.114 0.000 0.708 46 G HN 0.564 nan 8.290 nan 0.000 0.520 47 S N -0.414 115.411 115.700 0.209 0.000 2.672 47 S HA 0.829 5.289 4.470 -0.016 0.000 0.276 47 S C 0.390 175.096 174.600 0.177 0.000 1.207 47 S CA 0.209 58.528 58.200 0.199 0.000 1.002 47 S CB 1.840 65.234 63.200 0.323 0.000 0.998 47 S HN 1.623 nan 8.310 nan 0.000 0.542 48 A N 1.440 124.285 122.820 0.041 0.000 2.374 48 A HA 0.762 5.072 4.320 -0.016 0.000 0.305 48 A C -1.481 176.110 177.584 0.011 0.000 1.053 48 A CA -0.589 51.509 52.037 0.101 0.000 0.726 48 A CB 0.432 19.485 19.000 0.088 0.000 1.229 48 A HN 0.617 nan 8.150 nan 0.000 0.431 49 F N 1.793 121.917 119.950 0.290 0.000 2.443 49 F HA 0.452 4.971 4.527 -0.013 0.000 0.369 49 F C 0.604 176.559 175.800 0.259 0.000 1.090 49 F CA -0.299 57.907 58.000 0.344 0.000 1.129 49 F CB 1.288 40.473 39.000 0.309 0.000 1.367 49 F HN 0.629 nan 8.300 nan 0.000 0.465 50 R N 2.389 123.089 120.500 0.332 0.000 2.229 50 R HA 0.298 4.629 4.340 -0.016 0.000 0.328 50 R C 0.190 176.612 176.300 0.204 0.000 1.009 50 R CA -0.135 56.102 56.100 0.229 0.000 0.864 50 R CB 0.141 30.537 30.300 0.160 0.000 1.085 50 R HN 0.807 nan 8.270 nan 0.000 0.453 51 N N 1.667 120.474 118.700 0.178 0.000 2.727 51 N HA -0.238 4.492 4.740 -0.016 0.000 0.249 51 N C -0.785 174.799 175.510 0.123 0.000 1.048 51 N CA 0.438 53.568 53.050 0.133 0.000 0.714 51 N CB -1.097 37.449 38.487 0.098 0.000 0.959 51 N HN 0.447 nan 8.380 nan 0.000 0.544 52 C N -0.230 119.168 119.300 0.163 0.000 2.362 52 C HA 0.496 4.947 4.460 -0.016 0.000 0.363 52 C C 1.170 176.120 174.990 -0.068 0.000 1.220 52 C CA -0.254 58.806 59.018 0.071 0.000 2.379 52 C CB 1.340 29.170 27.740 0.150 0.000 2.351 52 C HN 0.288 nan 8.230 nan 0.000 0.582 53 T N 1.942 116.373 114.554 -0.206 0.000 2.786 53 T HA 0.511 4.852 4.350 -0.016 0.000 0.283 53 T C -0.936 173.585 174.700 -0.298 0.000 0.992 53 T CA 0.067 62.066 62.100 -0.169 0.000 0.954 53 T CB 0.192 69.008 68.868 -0.088 0.000 0.934 53 T HN 0.382 nan 8.240 nan 0.000 0.440 54 F N 2.418 122.265 119.950 -0.173 0.000 2.443 54 F HA 0.354 4.872 4.527 -0.016 0.000 0.369 54 F C 0.679 176.459 175.800 -0.033 0.000 1.090 54 F CA -0.892 57.039 58.000 -0.114 0.000 1.129 54 F CB 0.929 39.728 39.000 -0.335 0.000 1.367 54 F HN 0.433 nan 8.300 nan 0.000 0.465 55 E N 2.453 122.747 120.200 0.157 0.000 2.151 55 E HA 0.508 4.849 4.350 -0.016 0.000 0.275 55 E C -0.067 176.609 176.600 0.127 0.000 0.936 55 E CA -0.981 55.492 56.400 0.123 0.000 0.777 55 E CB 1.304 31.049 29.700 0.074 0.000 1.108 55 E HN 0.451 nan 8.360 nan 0.000 0.401 56 R N 0.646 121.218 120.500 0.120 0.000 3.525 56 R HA -0.128 4.202 4.340 -0.016 0.000 0.276 56 R C -0.592 175.782 176.300 0.125 0.000 1.116 56 R CA 0.564 56.724 56.100 0.101 0.000 0.745 56 R CB -2.074 28.269 30.300 0.072 0.000 1.185 56 R HN 0.436 nan 8.270 nan 0.000 0.454 57 T N 0.169 114.828 114.554 0.175 0.000 2.875 57 T HA 0.332 4.673 4.350 -0.016 0.000 0.284 57 T C 0.441 175.235 174.700 0.157 0.000 0.995 57 T CA -0.279 61.944 62.100 0.205 0.000 1.060 57 T CB 1.757 70.835 68.868 0.351 0.000 0.967 57 T HN 0.011 nan 8.240 nan 0.000 0.476 58 T N 3.573 118.212 114.554 0.141 0.000 2.758 58 T HA 0.412 4.753 4.350 -0.016 0.000 0.285 58 T C 0.799 175.595 174.700 0.160 0.000 0.981 58 T CA -0.572 61.608 62.100 0.134 0.000 0.965 58 T CB 0.454 69.386 68.868 0.106 0.000 0.927 58 T HN 0.411 nan 8.240 nan 0.000 0.448 59 L N 1.520 122.843 121.223 0.167 0.000 2.959 59 L HA 0.331 4.661 4.340 -0.016 0.000 0.259 59 L C 0.363 177.360 176.870 0.213 0.000 1.185 59 L CA -0.638 54.306 54.840 0.172 0.000 0.998 59 L CB 0.244 42.373 42.059 0.116 0.000 1.337 59 L HN 0.651 nan 8.230 nan 0.000 0.555 60 W N 1.724 123.053 121.300 0.047 0.000 2.435 60 W HA -0.131 4.519 4.660 -0.016 0.000 0.337 60 W C 1.053 177.664 176.519 0.153 0.000 1.300 60 W CA 0.967 58.345 57.345 0.055 0.000 1.298 60 W CB 0.008 29.440 29.460 -0.046 0.000 1.217 60 W HN 0.260 nan 8.180 nan 0.000 0.565 61 H N 1.414 120.142 119.070 -0.570 0.000 3.080 61 H HA -0.226 4.321 4.556 -0.016 0.000 0.254 61 H C 0.756 175.893 175.328 -0.319 0.000 1.179 61 H CA 0.854 56.501 56.048 -0.669 0.000 1.144 61 H CB -1.726 27.268 29.762 -1.281 0.000 1.261 61 H HN 0.384 nan 8.280 nan 0.000 0.333 62 S N -1.223 114.434 115.700 -0.071 0.000 2.681 62 S HA 0.708 5.168 4.470 -0.016 0.000 0.270 62 S C 0.502 175.039 174.600 -0.104 0.000 1.209 62 S CA -0.079 58.068 58.200 -0.090 0.000 0.988 62 S CB 2.803 66.005 63.200 0.002 0.000 1.006 62 S HN 0.240 nan 8.310 nan 0.000 0.558 63 T N 1.700 116.130 114.554 -0.208 0.000 2.879 63 T HA 0.584 4.924 4.350 -0.016 0.000 0.290 63 T C -1.566 173.017 174.700 -0.196 0.000 0.993 63 T CA -0.213 61.808 62.100 -0.133 0.000 0.975 63 T CB 0.345 69.111 68.868 -0.170 0.000 0.981 63 T HN 0.488 nan 8.240 nan 0.000 0.439 64 F N 1.955 121.906 119.950 0.003 0.000 2.493 64 F HA 0.728 5.245 4.527 -0.017 0.000 0.329 64 F C 0.227 176.033 175.800 0.009 0.000 1.126 64 F CA -0.839 57.182 58.000 0.034 0.000 0.937 64 F CB 1.726 40.697 39.000 -0.049 0.000 1.146 64 F HN 0.662 nan 8.300 nan 0.000 0.442 65 A N 2.444 125.366 122.820 0.170 0.000 2.374 65 A HA 0.658 4.968 4.320 -0.016 0.000 0.305 65 A C -0.493 177.156 177.584 0.108 0.000 1.053 65 A CA -0.813 51.285 52.037 0.101 0.000 0.726 65 A CB 1.041 20.070 19.000 0.049 0.000 1.229 65 A HN 0.789 nan 8.150 nan 0.000 0.431 66 Q N -0.549 119.298 119.800 0.078 0.000 2.439 66 Q HA -0.195 4.136 4.340 -0.016 0.000 0.325 66 Q C -0.345 175.712 176.000 0.095 0.000 1.372 66 Q CA 1.127 56.970 55.803 0.066 0.000 0.909 66 Q CB -2.223 26.549 28.738 0.057 0.000 1.167 66 Q HN 0.736 nan 8.270 nan 0.000 0.418 67 C N -0.714 118.650 119.300 0.107 0.000 2.486 67 C HA 0.833 5.283 4.460 -0.016 0.000 0.348 67 C C 0.726 175.746 174.990 0.050 0.000 1.203 67 C CA -0.457 58.657 59.018 0.160 0.000 1.911 67 C CB 2.229 30.164 27.740 0.325 0.000 2.340 67 C HN 0.571 nan 8.230 nan 0.000 0.511 68 S N 1.003 116.766 115.700 0.105 0.000 2.503 68 S HA 0.633 5.093 4.470 -0.016 0.000 0.301 68 S C -0.038 174.614 174.600 0.086 0.000 1.087 68 S CA -0.456 57.764 58.200 0.033 0.000 1.042 68 S CB 0.640 63.882 63.200 0.071 0.000 1.043 68 S HN 0.685 nan 8.310 nan 0.000 0.489 69 M N 4.064 123.624 119.600 -0.066 0.000 2.504 69 M HA 0.245 4.715 4.480 -0.016 0.000 0.370 69 M C -0.123 176.271 176.300 0.157 0.000 1.110 69 M CA -0.233 55.098 55.300 0.052 0.000 0.938 69 M CB -0.329 32.148 32.600 -0.205 0.000 1.460 69 M HN 0.666 nan 8.290 nan 0.000 0.535 70 L N 2.091 123.381 121.223 0.112 0.000 2.747 70 L HA -0.002 4.328 4.340 -0.016 0.000 0.286 70 L C 1.298 178.262 176.870 0.158 0.000 1.216 70 L CA 1.714 56.628 54.840 0.123 0.000 0.930 70 L CB 0.162 42.278 42.059 0.095 0.000 1.216 70 L HN 0.822 nan 8.230 nan 0.000 0.486 71 G N 2.438 111.332 108.800 0.158 0.000 2.196 71 G HA2 -0.328 3.622 3.960 -0.016 0.000 0.268 71 G HA3 -0.328 3.622 3.960 -0.016 0.000 0.268 71 G C 0.521 175.521 174.900 0.167 0.000 0.975 71 G CA 0.509 45.698 45.100 0.147 0.000 0.648 71 G HN 0.737 nan 8.290 nan 0.000 0.538 72 S N -1.119 114.716 115.700 0.224 0.000 2.603 72 S HA 0.557 5.017 4.470 -0.016 0.000 0.268 72 S C 0.371 175.045 174.600 0.124 0.000 1.317 72 S CA -0.142 58.165 58.200 0.179 0.000 1.012 72 S CB 2.045 65.394 63.200 0.247 0.000 0.926 72 S HN 0.649 nan 8.310 nan 0.000 0.539 73 V N 2.830 122.726 119.914 -0.030 0.000 2.487 73 V HA 0.494 4.605 4.120 -0.016 0.000 0.298 73 V C -1.273 174.730 176.094 -0.152 0.000 1.028 73 V CA -0.538 61.774 62.300 0.020 0.000 0.860 73 V CB 0.943 32.795 31.823 0.047 0.000 0.991 73 V HN 0.723 nan 8.190 nan 0.000 0.427 74 F N 3.693 123.718 119.950 0.125 0.000 2.460 74 F HA 0.665 5.182 4.527 -0.016 0.000 0.341 74 F C -0.108 175.723 175.800 0.052 0.000 1.130 74 F CA -0.839 57.213 58.000 0.086 0.000 0.962 74 F CB 1.995 40.964 39.000 -0.053 0.000 1.171 74 F HN 0.157 nan 8.300 nan 0.000 0.436 75 V N 3.014 123.047 119.914 0.198 0.000 2.444 75 V HA 0.656 4.766 4.120 -0.016 0.000 0.294 75 V C 0.219 176.379 176.094 0.110 0.000 1.022 75 V CA -1.164 61.212 62.300 0.126 0.000 0.850 75 V CB 1.234 33.110 31.823 0.088 0.000 0.992 75 V HN 0.973 nan 8.190 nan 0.000 0.426 76 A N 3.321 126.189 122.820 0.080 0.000 2.560 76 A HA -0.202 4.108 4.320 -0.016 0.000 0.299 76 A C 0.399 178.029 177.584 0.075 0.000 1.484 76 A CA 0.769 52.842 52.037 0.060 0.000 0.749 76 A CB -2.006 17.022 19.000 0.048 0.000 1.072 76 A HN 0.801 nan 8.150 nan 0.000 0.426 77 C N -0.604 118.750 119.300 0.089 0.000 2.335 77 C HA 0.708 5.159 4.460 -0.016 0.000 0.363 77 C C 1.175 176.200 174.990 0.058 0.000 1.198 77 C CA -0.533 58.545 59.018 0.100 0.000 2.279 77 C CB 1.386 29.218 27.740 0.153 0.000 2.334 77 C HN 0.813 nan 8.230 nan 0.000 0.559 78 R N 1.539 122.081 120.500 0.069 0.000 2.230 78 R HA 0.393 4.724 4.340 -0.016 0.000 0.337 78 R C -0.537 175.809 176.300 0.077 0.000 1.063 78 R CA -0.310 55.833 56.100 0.072 0.000 0.935 78 R CB -0.018 30.334 30.300 0.086 0.000 1.121 78 R HN 0.593 nan 8.270 nan 0.000 0.486 79 L N 5.214 126.450 121.223 0.023 0.000 2.965 79 L HA 0.310 4.640 4.340 -0.016 0.000 0.254 79 L C -0.311 176.543 176.870 -0.026 0.000 1.220 79 L CA 0.215 55.029 54.840 -0.044 0.000 1.023 79 L CB -0.410 41.548 42.059 -0.169 0.000 1.355 79 L HN 0.628 nan 8.230 nan 0.000 0.545 80 R N -1.798 118.736 120.500 0.057 0.000 2.664 80 R HA 0.595 4.925 4.340 -0.016 0.000 0.266 80 R C -3.238 173.171 176.300 0.183 0.000 1.046 80 R CA -1.239 54.898 56.100 0.062 0.000 0.885 80 R CB 1.157 31.473 30.300 0.026 0.000 1.254 80 R HN -0.286 nan 8.270 nan 0.000 0.465 81 P HA 0.465 nan 4.420 nan 0.000 0.278 81 P C -1.108 176.173 177.300 -0.031 0.000 1.258 81 P CA -0.586 62.534 63.100 0.033 0.000 0.811 81 P CB 1.114 32.831 31.700 0.028 0.000 1.063 82 L N -2.753 118.431 121.223 -0.066 0.000 2.940 82 L HA 0.637 4.968 4.340 -0.016 0.000 0.270 82 L C -1.035 175.795 176.870 -0.066 0.000 1.030 82 L CA -0.592 54.200 54.840 -0.079 0.000 0.928 82 L CB 0.550 42.613 42.059 0.007 0.000 1.506 82 L HN 0.101 nan 8.230 nan 0.000 0.405 83 T N 2.122 116.649 114.554 -0.046 0.000 2.758 83 T HA 0.766 5.107 4.350 -0.016 0.000 0.285 83 T C -0.364 174.368 174.700 0.054 0.000 0.981 83 T CA -0.236 61.848 62.100 -0.027 0.000 0.965 83 T CB 0.635 69.461 68.868 -0.070 0.000 0.927 83 T HN 0.527 nan 8.240 nan 0.000 0.448 84 L N 3.037 124.286 121.223 0.043 0.000 2.334 84 L HA 0.647 4.977 4.340 -0.016 0.000 0.276 84 L C -0.340 176.559 176.870 0.048 0.000 1.014 84 L CA -0.815 54.070 54.840 0.075 0.000 0.815 84 L CB 1.628 43.724 42.059 0.063 0.000 1.268 84 L HN 0.558 nan 8.230 nan 0.000 0.428 85 D N 2.882 123.317 120.400 0.059 0.000 2.381 85 D HA 0.155 4.785 4.640 -0.016 0.000 0.245 85 D C -1.055 175.268 176.300 0.039 0.000 1.297 85 D CA -0.195 53.827 54.000 0.037 0.000 0.931 85 D CB 0.569 41.385 40.800 0.027 0.000 1.334 85 D HN 0.525 nan 8.370 nan 0.000 0.535 86 D N 1.949 122.367 120.400 0.031 0.000 4.465 86 D HA -0.154 4.476 4.640 -0.016 0.000 0.244 86 D C -1.662 174.638 176.300 0.001 0.000 1.062 86 D CA 0.585 54.598 54.000 0.021 0.000 1.227 86 D CB -0.703 40.110 40.800 0.022 0.000 0.829 86 D HN 0.082 nan 8.370 nan 0.000 0.402 87 V N 3.497 123.390 119.914 -0.034 0.000 2.638 87 V HA 0.404 4.514 4.120 -0.016 0.000 0.306 87 V C -0.045 175.902 176.094 -0.244 0.000 1.052 87 V CA -0.839 61.353 62.300 -0.181 0.000 0.885 87 V CB 1.966 33.598 31.823 -0.319 0.000 0.999 87 V HN 0.491 nan 8.190 nan 0.000 0.424 88 D N 3.139 123.378 120.400 -0.268 0.000 2.380 88 D HA 0.327 4.957 4.640 -0.016 0.000 0.230 88 D C -0.114 176.010 176.300 -0.293 0.000 1.154 88 D CA -0.150 53.747 54.000 -0.172 0.000 0.859 88 D CB 0.785 41.547 40.800 -0.064 0.000 1.045 88 D HN 0.354 nan 8.370 nan 0.000 0.495 89 F N 1.577 121.518 119.950 -0.016 0.000 2.668 89 F HA 0.144 4.662 4.527 -0.015 0.000 0.297 89 F C 1.200 177.012 175.800 0.019 0.000 1.124 89 F CA -0.321 57.672 58.000 -0.013 0.000 1.353 89 F CB 0.035 38.986 39.000 -0.081 0.000 0.992 89 F HN 0.118 nan 8.300 nan 0.000 0.524 90 T N 2.303 116.938 114.554 0.135 0.000 2.891 90 T HA -0.002 4.339 4.350 -0.016 0.000 0.296 90 T C 1.225 175.996 174.700 0.118 0.000 1.025 90 T CA 0.544 62.708 62.100 0.106 0.000 1.149 90 T CB 0.225 69.134 68.868 0.069 0.000 1.007 90 T HN 0.389 nan 8.240 nan 0.000 0.528 91 L N -0.476 120.807 121.223 0.101 0.000 4.813 91 L HA -0.287 4.044 4.340 -0.016 0.000 0.434 91 L C 1.179 178.129 176.870 0.134 0.000 1.106 91 L CA 0.562 55.461 54.840 0.098 0.000 0.991 91 L CB -1.748 40.362 42.059 0.084 0.000 2.005 91 L HN 0.839 nan 8.230 nan 0.000 0.817 92 A N -0.177 122.757 122.820 0.190 0.000 2.346 92 A HA 0.568 4.878 4.320 -0.016 0.000 0.252 92 A C 0.177 177.880 177.584 0.198 0.000 1.089 92 A CA 0.021 52.217 52.037 0.264 0.000 0.797 92 A CB 0.694 19.968 19.000 0.455 0.000 1.047 92 A HN 0.040 nan 8.150 nan 0.000 0.494 93 V N 2.051 122.109 119.914 0.239 0.000 2.334 93 V HA 0.271 4.382 4.120 -0.016 0.000 0.281 93 V C 0.275 176.493 176.094 0.207 0.000 1.016 93 V CA 0.091 62.490 62.300 0.165 0.000 0.832 93 V CB 0.785 32.686 31.823 0.130 0.000 0.999 93 V HN 0.769 nan 8.190 nan 0.000 0.439 94 L N 4.017 125.274 121.223 0.057 0.000 2.959 94 L HA 0.401 4.731 4.340 -0.016 0.000 0.259 94 L C 1.525 178.367 176.870 -0.048 0.000 1.185 94 L CA -0.095 54.716 54.840 -0.048 0.000 0.998 94 L CB 0.526 42.414 42.059 -0.284 0.000 1.337 94 L HN 0.774 nan 8.230 nan 0.000 0.555 95 G N -0.595 108.202 108.800 -0.005 0.000 2.391 95 G HA2 0.300 4.250 3.960 -0.016 0.000 0.234 95 G HA3 0.300 4.250 3.960 -0.016 0.000 0.234 95 G C 1.166 176.062 174.900 -0.007 0.000 1.284 95 G CA 0.539 45.631 45.100 -0.013 0.000 0.873 95 G HN 0.434 nan 8.290 nan 0.000 0.549 96 G N 1.446 110.234 108.800 -0.020 0.000 2.189 96 G HA2 -0.298 3.652 3.960 -0.016 0.000 0.267 96 G HA3 -0.298 3.652 3.960 -0.016 0.000 0.267 96 G C 0.531 175.418 174.900 -0.021 0.000 0.975 96 G CA 0.404 45.495 45.100 -0.014 0.000 0.644 96 G HN 0.799 nan 8.290 nan 0.000 0.537 97 N N 0.704 119.378 118.700 -0.043 0.000 2.493 97 N HA 0.391 5.122 4.740 -0.016 0.000 0.275 97 N C -1.149 174.315 175.510 -0.077 0.000 1.186 97 N CA -0.248 52.767 53.050 -0.059 0.000 0.978 97 N CB 1.113 39.542 38.487 -0.097 0.000 1.184 97 N HN 0.174 nan 8.380 nan 0.000 0.487 98 D N 1.679 122.040 120.400 -0.066 0.000 2.412 98 D HA 0.209 4.839 4.640 -0.016 0.000 0.224 98 D C -0.395 175.855 176.300 -0.083 0.000 1.093 98 D CA -0.358 53.606 54.000 -0.060 0.000 0.850 98 D CB 0.403 41.185 40.800 -0.030 0.000 1.046 98 D HN 0.188 nan 8.370 nan 0.000 0.507 99 L N 3.478 124.635 121.223 -0.109 0.000 3.066 99 L HA 0.290 4.620 4.340 -0.016 0.000 0.265 99 L C 0.854 177.665 176.870 -0.098 0.000 1.232 99 L CA -0.296 54.462 54.840 -0.137 0.000 1.031 99 L CB -0.295 41.637 42.059 -0.213 0.000 1.379 99 L HN 0.235 nan 8.230 nan 0.000 0.563 100 R N 0.261 120.722 120.500 -0.064 0.000 2.537 100 R HA 0.268 4.599 4.340 -0.016 0.000 0.281 100 R C 1.365 177.642 176.300 -0.039 0.000 0.988 100 R CA 0.998 57.071 56.100 -0.046 0.000 1.077 100 R CB -0.014 30.269 30.300 -0.027 0.000 0.932 100 R HN 0.437 nan 8.270 nan 0.000 0.409 101 G N 2.365 111.142 108.800 -0.040 0.000 2.184 101 G HA2 -0.297 3.654 3.960 -0.016 0.000 0.264 101 G HA3 -0.297 3.654 3.960 -0.016 0.000 0.264 101 G C 0.312 175.186 174.900 -0.043 0.000 0.975 101 G CA -0.167 44.913 45.100 -0.034 0.000 0.642 101 G HN 0.447 nan 8.290 nan 0.000 0.536 102 L N 0.342 121.529 121.223 -0.059 0.000 2.467 102 L HA 0.262 4.593 4.340 -0.016 0.000 0.270 102 L C 0.748 177.586 176.870 -0.053 0.000 1.205 102 L CA -0.502 54.299 54.840 -0.064 0.000 0.828 102 L CB 0.487 42.489 42.059 -0.096 0.000 1.101 102 L HN 0.183 nan 8.230 nan 0.000 0.479 103 N N 2.535 121.211 118.700 -0.040 0.000 2.521 103 N HA 0.199 4.930 4.740 -0.016 0.000 0.236 103 N C -0.037 175.464 175.510 -0.015 0.000 1.067 103 N CA -0.042 52.992 53.050 -0.026 0.000 0.939 103 N CB 0.524 38.999 38.487 -0.020 0.000 1.201 103 N HN 0.505 nan 8.380 nan 0.000 0.511 104 L N 1.815 123.025 121.223 -0.021 0.000 2.685 104 L HA 0.204 4.535 4.340 -0.016 0.000 0.233 104 L C 0.473 177.349 176.870 0.010 0.000 1.173 104 L CA -0.114 54.725 54.840 -0.003 0.000 0.961 104 L CB -0.284 41.753 42.059 -0.037 0.000 1.217 104 L HN 0.353 nan 8.230 nan 0.000 0.478 105 T N 0.665 115.223 114.554 0.006 0.000 2.891 105 T HA 0.123 4.464 4.350 -0.016 0.000 0.296 105 T C 1.371 176.082 174.700 0.018 0.000 1.025 105 T CA 1.178 63.283 62.100 0.010 0.000 1.149 105 T CB 0.674 69.545 68.868 0.006 0.000 1.007 105 T HN 0.664 nan 8.240 nan 0.000 0.528 106 G N 1.979 110.791 108.800 0.019 0.000 2.196 106 G HA2 -0.311 3.640 3.960 -0.016 0.000 0.268 106 G HA3 -0.311 3.640 3.960 -0.016 0.000 0.268 106 G C 0.545 175.463 174.900 0.030 0.000 0.975 106 G CA 0.183 45.297 45.100 0.023 0.000 0.648 106 G HN 0.882 nan 8.290 nan 0.000 0.538 107 C N 1.338 120.663 119.300 0.042 0.000 2.601 107 C HA 0.557 5.007 4.460 -0.016 0.000 0.409 107 C C 1.180 176.212 174.990 0.071 0.000 1.293 107 C CA -0.713 58.347 59.018 0.070 0.000 2.101 107 C CB 0.417 28.236 27.740 0.133 0.000 2.639 107 C HN 0.465 nan 8.230 nan 0.000 0.592 108 R N 2.561 123.107 120.500 0.075 0.000 2.216 108 R HA 0.347 4.677 4.340 -0.016 0.000 0.332 108 R C -0.557 175.809 176.300 0.111 0.000 1.056 108 R CA -0.093 56.048 56.100 0.068 0.000 0.901 108 R CB 0.385 30.713 30.300 0.048 0.000 1.039 108 R HN 0.671 nan 8.270 nan 0.000 0.456 109 L N 4.045 125.312 121.223 0.073 0.000 3.209 109 L HA 0.307 4.637 4.340 -0.016 0.000 0.279 109 L C 0.069 176.962 176.870 0.038 0.000 1.301 109 L CA -0.206 54.674 54.840 0.067 0.000 1.004 109 L CB 0.247 42.307 42.059 0.002 0.000 1.402 109 L HN 0.322 nan 8.230 nan 0.000 0.577 110 R N 1.046 121.573 120.500 0.046 0.000 2.449 110 R HA 0.095 4.425 4.340 -0.016 0.000 0.296 110 R C 0.336 176.658 176.300 0.036 0.000 1.047 110 R CA -0.083 56.035 56.100 0.031 0.000 1.018 110 R CB 0.130 30.450 30.300 0.032 0.000 0.962 110 R HN 0.271 nan 8.270 nan 0.000 0.428 111 E N -0.496 119.716 120.200 0.020 0.000 2.805 111 E HA -0.227 4.113 4.350 -0.016 0.000 0.266 111 E C -0.680 175.939 176.600 0.031 0.000 1.092 111 E CA 0.898 57.311 56.400 0.022 0.000 0.781 111 E CB -1.241 28.476 29.700 0.028 0.000 1.379 111 E HN 0.628 nan 8.360 nan 0.000 0.433 112 T N 0.789 115.359 114.554 0.026 0.000 2.884 112 T HA 0.211 4.551 4.350 -0.016 0.000 0.298 112 T C 0.171 174.871 174.700 -0.000 0.000 0.998 112 T CA -0.116 62.001 62.100 0.028 0.000 1.124 112 T CB 1.608 70.484 68.868 0.012 0.000 0.931 112 T HN 0.119 nan 8.240 nan 0.000 0.531 113 S N 2.888 118.594 115.700 0.011 0.000 2.439 113 S HA 0.332 4.793 4.470 -0.016 0.000 0.282 113 S C 0.369 174.949 174.600 -0.033 0.000 1.170 113 S CA -0.763 57.435 58.200 -0.004 0.000 1.054 113 S CB -0.328 62.883 63.200 0.017 0.000 0.956 113 S HN 0.621 nan 8.310 nan 0.000 0.490 114 L N 5.719 126.911 121.223 -0.051 0.000 3.202 114 L HA 0.334 4.665 4.340 -0.016 0.000 0.278 114 L C -0.462 176.373 176.870 -0.058 0.000 1.268 114 L CA -0.391 54.403 54.840 -0.077 0.000 1.034 114 L CB 0.876 42.876 42.059 -0.100 0.000 1.407 114 L HN 0.422 nan 8.230 nan 0.000 0.581 115 V N 1.631 121.522 119.914 -0.038 0.000 2.458 115 V HA -0.047 4.064 4.120 -0.016 0.000 0.287 115 V C 0.634 176.712 176.094 -0.027 0.000 1.009 115 V CA 0.446 62.730 62.300 -0.027 0.000 1.091 115 V CB 0.159 31.974 31.823 -0.014 0.000 0.960 115 V HN 0.558 nan 8.190 nan 0.000 0.476 116 D N 2.188 122.572 120.400 -0.027 0.000 3.012 116 D HA -0.146 4.484 4.640 -0.016 0.000 0.222 116 D C 0.616 176.896 176.300 -0.035 0.000 1.167 116 D CA 1.377 55.362 54.000 -0.024 0.000 0.854 116 D CB -1.141 39.650 40.800 -0.014 0.000 1.107 116 D HN 0.689 nan 8.370 nan 0.000 0.421 117 T N 1.003 115.526 114.554 -0.051 0.000 2.869 117 T HA 0.165 4.505 4.350 -0.016 0.000 0.295 117 T C 0.208 174.866 174.700 -0.070 0.000 0.987 117 T CA -0.308 61.748 62.100 -0.073 0.000 1.109 117 T CB 1.691 70.495 68.868 -0.107 0.000 0.932 117 T HN -0.057 nan 8.240 nan 0.000 0.518 118 D N 2.793 123.152 120.400 -0.070 0.000 2.380 118 D HA 0.237 4.867 4.640 -0.016 0.000 0.230 118 D C 0.065 176.319 176.300 -0.076 0.000 1.154 118 D CA -0.420 53.545 54.000 -0.059 0.000 0.859 118 D CB 0.469 41.243 40.800 -0.044 0.000 1.045 118 D HN 0.355 nan 8.370 nan 0.000 0.495 119 L N 3.448 124.627 121.223 -0.074 0.000 2.965 119 L HA 0.303 4.633 4.340 -0.016 0.000 0.254 119 L C 1.108 177.944 176.870 -0.056 0.000 1.220 119 L CA -0.385 54.406 54.840 -0.082 0.000 1.023 119 L CB 0.056 42.058 42.059 -0.095 0.000 1.355 119 L HN 0.032 nan 8.230 nan 0.000 0.545 120 R N 1.193 121.668 120.500 -0.042 0.000 2.570 120 R HA 0.067 4.398 4.340 -0.016 0.000 0.277 120 R C 0.520 176.803 176.300 -0.029 0.000 1.039 120 R CA 0.033 56.117 56.100 -0.028 0.000 1.065 120 R CB 0.122 30.410 30.300 -0.020 0.000 0.964 120 R HN 0.127 nan 8.270 nan 0.000 0.428 121 K N -0.654 119.732 120.400 -0.023 0.000 3.349 121 K HA -0.232 4.079 4.320 -0.016 0.000 0.310 121 K C -0.225 176.359 176.600 -0.028 0.000 1.267 121 K CA 0.829 57.104 56.287 -0.021 0.000 0.920 121 K CB -1.732 30.757 32.500 -0.018 0.000 1.240 121 K HN 0.611 nan 8.250 nan 0.000 0.453 122 C N 0.480 119.758 119.300 -0.037 0.000 2.649 122 C HA 0.327 4.778 4.460 -0.016 0.000 0.377 122 C C 1.176 176.147 174.990 -0.032 0.000 1.321 122 C CA -0.768 58.224 59.018 -0.044 0.000 2.368 122 C CB 0.713 28.414 27.740 -0.065 0.000 2.597 122 C HN 0.161 nan 8.230 nan 0.000 0.678 123 V N 2.976 122.872 119.914 -0.031 0.000 2.370 123 V HA 0.313 4.423 4.120 -0.016 0.000 0.283 123 V C 0.085 176.167 176.094 -0.019 0.000 1.023 123 V CA 0.030 62.318 62.300 -0.019 0.000 0.857 123 V CB 1.293 33.106 31.823 -0.016 0.000 0.985 123 V HN 0.731 nan 8.190 nan 0.000 0.443 124 L N 4.996 126.212 121.223 -0.012 0.000 3.168 124 L HA 0.376 4.707 4.340 -0.016 0.000 0.277 124 L C 0.935 177.806 176.870 0.003 0.000 1.245 124 L CA -0.075 54.758 54.840 -0.012 0.000 1.035 124 L CB 0.128 42.173 42.059 -0.024 0.000 1.399 124 L HN 0.499 nan 8.230 nan 0.000 0.580 125 R N 0.728 121.232 120.500 0.007 0.000 2.504 125 R HA 0.255 4.585 4.340 -0.016 0.000 0.291 125 R C 1.334 177.643 176.300 0.015 0.000 0.974 125 R CA 0.816 56.925 56.100 0.014 0.000 1.077 125 R CB -0.073 30.234 30.300 0.011 0.000 0.926 125 R HN 0.377 nan 8.270 nan 0.000 0.407 126 G N 1.245 110.057 108.800 0.021 0.000 2.184 126 G HA2 -0.368 3.582 3.960 -0.016 0.000 0.264 126 G HA3 -0.368 3.582 3.960 -0.016 0.000 0.264 126 G C 0.339 175.251 174.900 0.020 0.000 0.975 126 G CA 0.224 45.336 45.100 0.021 0.000 0.642 126 G HN 0.906 nan 8.290 nan 0.000 0.536 127 A N -0.096 122.733 122.820 0.016 0.000 2.407 127 A HA 0.533 4.844 4.320 -0.016 0.000 0.248 127 A C 0.144 177.734 177.584 0.010 0.000 1.082 127 A CA 0.645 52.690 52.037 0.014 0.000 0.785 127 A CB 0.544 19.546 19.000 0.003 0.000 1.020 127 A HN 0.467 nan 8.150 nan 0.000 0.489 128 D N 1.567 121.975 120.400 0.013 0.000 2.427 128 D HA 0.440 5.071 4.640 -0.016 0.000 0.226 128 D C -0.313 175.985 176.300 -0.003 0.000 1.076 128 D CA -0.311 53.694 54.000 0.009 0.000 0.849 128 D CB 0.815 41.625 40.800 0.018 0.000 1.052 128 D HN 0.167 nan 8.370 nan 0.000 0.515 129 L N 2.295 123.502 121.223 -0.026 0.000 2.741 129 L HA 0.230 4.560 4.340 -0.016 0.000 0.237 129 L C 0.627 177.471 176.870 -0.043 0.000 1.178 129 L CA -0.060 54.752 54.840 -0.046 0.000 0.973 129 L CB -0.294 41.712 42.059 -0.088 0.000 1.255 129 L HN 0.233 nan 8.230 nan 0.000 0.498 130 S N 0.905 116.592 115.700 -0.023 0.000 2.626 130 S HA 0.257 4.717 4.470 -0.016 0.000 0.303 130 S C 1.510 176.101 174.600 -0.015 0.000 1.256 130 S CA 0.707 58.897 58.200 -0.017 0.000 1.069 130 S CB 0.057 63.257 63.200 0.000 0.000 0.807 130 S HN 0.690 nan 8.310 nan 0.000 0.500 131 G N 1.913 110.701 108.800 -0.021 0.000 2.189 131 G HA2 -0.220 3.731 3.960 -0.016 0.000 0.267 131 G HA3 -0.220 3.731 3.960 -0.016 0.000 0.267 131 G C 0.282 175.170 174.900 -0.021 0.000 0.975 131 G CA 0.085 45.176 45.100 -0.016 0.000 0.644 131 G HN 1.270 nan 8.290 nan 0.000 0.537 132 A N -0.428 122.372 122.820 -0.034 0.000 2.466 132 A HA 0.640 4.950 4.320 -0.016 0.000 0.238 132 A C 0.779 178.336 177.584 -0.044 0.000 1.074 132 A CA 0.749 52.764 52.037 -0.038 0.000 0.774 132 A CB 0.320 19.285 19.000 -0.057 0.000 1.015 132 A HN 0.973 nan 8.150 nan 0.000 0.498 133 R N 1.031 121.509 120.500 -0.036 0.000 2.198 133 R HA 0.388 4.719 4.340 -0.016 0.000 0.339 133 R C 0.544 176.816 176.300 -0.047 0.000 1.020 133 R CA 0.594 56.673 56.100 -0.035 0.000 0.864 133 R CB -0.024 30.265 30.300 -0.019 0.000 1.105 133 R HN 0.754 nan 8.270 nan 0.000 0.463 134 T N -0.659 113.861 114.554 -0.056 0.000 3.132 134 T HA 0.140 4.481 4.350 -0.016 0.000 0.274 134 T C 0.016 174.688 174.700 -0.046 0.000 1.011 134 T CA -0.381 61.681 62.100 -0.063 0.000 0.899 134 T CB -0.053 68.760 68.868 -0.092 0.000 1.089 134 T HN 0.418 nan 8.240 nan 0.000 0.543 135 T N 2.641 117.174 114.554 -0.035 0.000 2.866 135 T HA 0.389 4.729 4.350 -0.016 0.000 0.293 135 T C 1.590 176.278 174.700 -0.020 0.000 1.005 135 T CA 1.123 63.210 62.100 -0.023 0.000 1.162 135 T CB -0.046 68.811 68.868 -0.018 0.000 0.968 135 T HN 0.844 nan 8.240 nan 0.000 0.530 136 G N 2.196 110.989 108.800 -0.012 0.000 2.184 136 G HA2 -0.140 3.811 3.960 -0.016 0.000 0.264 136 G HA3 -0.140 3.811 3.960 -0.016 0.000 0.264 136 G C 0.337 175.227 174.900 -0.017 0.000 0.975 136 G CA 0.007 45.101 45.100 -0.010 0.000 0.642 136 G HN 1.247 nan 8.290 nan 0.000 0.536 137 A N -0.024 122.780 122.820 -0.027 0.000 2.462 137 A HA 0.647 4.958 4.320 -0.016 0.000 0.243 137 A C 0.739 178.308 177.584 -0.025 0.000 1.076 137 A CA 0.375 52.389 52.037 -0.039 0.000 0.773 137 A CB 0.223 19.189 19.000 -0.058 0.000 1.010 137 A HN 0.538 nan 8.150 nan 0.000 0.493 138 R N 1.937 122.419 120.500 -0.030 0.000 2.265 138 R HA 0.468 4.798 4.340 -0.016 0.000 0.328 138 R C -0.438 175.847 176.300 -0.024 0.000 0.969 138 R CA -0.211 55.878 56.100 -0.018 0.000 0.832 138 R CB 0.910 31.200 30.300 -0.018 0.000 1.139 138 R HN 0.708 nan 8.270 nan 0.000 0.457 139 L N 1.690 122.907 121.223 -0.009 0.000 3.069 139 L HA 0.184 4.515 4.340 -0.016 0.000 0.271 139 L C -0.305 176.567 176.870 0.004 0.000 1.201 139 L CA -0.133 54.701 54.840 -0.011 0.000 1.015 139 L CB 0.515 42.567 42.059 -0.011 0.000 1.371 139 L HN 0.586 nan 8.230 nan 0.000 0.574 140 D N 1.652 122.055 120.400 0.005 0.000 2.533 140 D HA -0.086 4.544 4.640 -0.016 0.000 0.236 140 D C 0.180 176.478 176.300 -0.004 0.000 1.137 140 D CA 0.682 54.685 54.000 0.005 0.000 0.867 140 D CB 0.785 41.587 40.800 0.003 0.000 1.170 140 D HN 0.164 nan 8.370 nan 0.000 0.474 141 D N -0.766 119.631 120.400 -0.005 0.000 3.059 141 D HA -0.200 4.430 4.640 -0.016 0.000 0.213 141 D C 0.278 176.573 176.300 -0.008 0.000 1.144 141 D CA 1.183 55.178 54.000 -0.009 0.000 0.975 141 D CB -1.054 39.740 40.800 -0.010 0.000 1.125 141 D HN 0.558 nan 8.370 nan 0.000 0.412 142 A N 0.425 123.242 122.820 -0.005 0.000 2.313 142 A HA 0.353 4.663 4.320 -0.016 0.000 0.261 142 A C 0.274 177.859 177.584 0.002 0.000 1.090 142 A CA -0.042 51.990 52.037 -0.008 0.000 0.807 142 A CB 0.778 19.771 19.000 -0.012 0.000 1.055 142 A HN 0.032 nan 8.150 nan 0.000 0.492 143 D N 1.040 121.440 120.400 -0.000 0.000 2.427 143 D HA 0.410 5.040 4.640 -0.016 0.000 0.226 143 D C 0.236 176.547 176.300 0.018 0.000 1.076 143 D CA -0.139 53.866 54.000 0.008 0.000 0.849 143 D CB 0.652 41.453 40.800 0.001 0.000 1.052 143 D HN 0.353 nan 8.370 nan 0.000 0.515 144 L N 2.782 124.030 121.223 0.042 0.000 2.607 144 L HA 0.255 4.585 4.340 -0.016 0.000 0.228 144 L C 1.117 178.031 176.870 0.073 0.000 1.123 144 L CA -0.224 54.653 54.840 0.063 0.000 0.890 144 L CB 0.063 42.196 42.059 0.124 0.000 1.103 144 L HN 0.103 nan 8.230 nan 0.000 0.468 145 R N 0.788 121.322 120.500 0.055 0.000 2.537 145 R HA 0.108 4.439 4.340 -0.016 0.000 0.281 145 R C 1.275 177.603 176.300 0.047 0.000 0.988 145 R CA 0.918 57.049 56.100 0.051 0.000 1.077 145 R CB -0.080 30.237 30.300 0.029 0.000 0.932 145 R HN 0.318 nan 8.270 nan 0.000 0.409 146 G N 1.039 109.873 108.800 0.056 0.000 2.162 146 G HA2 -0.331 3.619 3.960 -0.016 0.000 0.260 146 G HA3 -0.331 3.619 3.960 -0.016 0.000 0.260 146 G C 0.202 175.131 174.900 0.049 0.000 0.976 146 G CA 0.127 45.256 45.100 0.047 0.000 0.655 146 G HN 0.868 nan 8.290 nan 0.000 0.533 147 A N -0.404 122.452 122.820 0.059 0.000 2.286 147 A HA 0.778 5.088 4.320 -0.016 0.000 0.286 147 A C 0.505 178.122 177.584 0.054 0.000 1.097 147 A CA 0.702 52.765 52.037 0.043 0.000 0.821 147 A CB 0.752 19.767 19.000 0.026 0.000 1.076 147 A HN 0.672 nan 8.150 nan 0.000 0.490 148 T N 1.352 115.925 114.554 0.032 0.000 2.749 148 T HA 0.519 4.860 4.350 -0.016 0.000 0.287 148 T C -0.226 174.474 174.700 0.001 0.000 0.970 148 T CA -0.090 62.032 62.100 0.036 0.000 0.980 148 T CB 0.421 69.305 68.868 0.028 0.000 0.924 148 T HN 1.365 nan 8.240 nan 0.000 0.456 149 V N 0.780 120.693 119.914 -0.001 0.000 3.007 149 V HA 0.667 4.777 4.120 -0.016 0.000 0.311 149 V C -0.927 175.116 176.094 -0.084 0.000 1.120 149 V CA -1.202 61.033 62.300 -0.107 0.000 0.980 149 V CB 2.255 33.896 31.823 -0.304 0.000 1.033 149 V HN 0.572 nan 8.190 nan 0.000 0.429 150 D N 3.891 124.217 120.400 -0.123 0.000 2.362 150 D HA 0.333 4.963 4.640 -0.016 0.000 0.242 150 D C -1.767 174.471 176.300 -0.104 0.000 1.132 150 D CA -1.555 52.403 54.000 -0.071 0.000 0.907 150 D CB 1.699 42.458 40.800 -0.069 0.000 1.195 150 D HN 0.409 nan 8.370 nan 0.000 0.429 151 P HA -0.166 nan 4.420 nan 0.000 0.216 151 P C 1.552 178.885 177.300 0.055 0.000 1.150 151 P CA 0.601 63.808 63.100 0.178 0.000 0.843 151 P CB 0.287 32.065 31.700 0.131 0.000 0.787 152 V N -0.561 119.330 119.914 -0.037 0.000 2.720 152 V HA -0.197 3.914 4.120 -0.016 0.000 0.256 152 V C 2.066 178.091 176.094 -0.115 0.000 1.082 152 V CA 1.277 63.539 62.300 -0.063 0.000 1.101 152 V CB -1.059 30.729 31.823 -0.058 0.000 0.693 152 V HN 0.002 nan 8.190 nan 0.000 0.479 153 L N -0.837 120.233 121.223 -0.256 0.000 2.083 153 L HA -0.162 4.168 4.340 -0.016 0.000 0.209 153 L C 2.130 178.863 176.870 -0.228 0.000 1.083 153 L CA 2.382 57.018 54.840 -0.339 0.000 0.752 153 L CB -0.395 41.305 42.059 -0.599 0.000 0.899 153 L HN 0.486 nan 8.230 nan 0.000 0.433 154 W N -0.199 121.159 121.300 0.096 0.000 2.387 154 W HA -0.134 4.517 4.660 -0.016 0.000 0.272 154 W C 2.319 178.904 176.519 0.110 0.000 1.224 154 W CA 0.385 57.854 57.345 0.206 0.000 1.210 154 W CB -0.123 29.441 29.460 0.174 0.000 1.125 154 W HN 0.045 nan 8.180 nan 0.000 0.572 155 R N -0.695 119.869 120.500 0.108 0.000 2.334 155 R HA 0.066 4.397 4.340 -0.016 0.000 0.212 155 R C 1.839 178.157 176.300 0.029 0.000 0.897 155 R CA 1.423 57.503 56.100 -0.033 0.000 1.056 155 R CB -0.024 30.171 30.300 -0.175 0.000 1.046 155 R HN 0.206 nan 8.270 nan 0.000 0.513 156 T N -2.660 111.914 114.554 0.033 0.000 3.056 156 T HA 0.311 4.651 4.350 -0.016 0.000 0.243 156 T C 0.957 175.675 174.700 0.031 0.000 0.995 156 T CA -0.016 62.092 62.100 0.014 0.000 1.091 156 T CB 0.196 69.049 68.868 -0.025 0.000 0.990 156 T HN 0.071 nan 8.240 nan 0.000 0.464 157 A N 2.583 125.421 122.820 0.031 0.000 2.371 157 A HA 0.637 4.947 4.320 -0.016 0.000 0.257 157 A C 0.645 178.284 177.584 0.092 0.000 1.089 157 A CA -0.410 51.645 52.037 0.030 0.000 0.794 157 A CB 0.184 19.173 19.000 -0.018 0.000 1.029 157 A HN 0.681 nan 8.150 nan 0.000 0.488 158 S N 0.836 116.574 115.700 0.064 0.000 2.565 158 S HA 0.541 5.001 4.470 -0.016 0.000 0.274 158 S C -0.132 174.517 174.600 0.081 0.000 1.309 158 S CA -0.409 57.839 58.200 0.080 0.000 1.043 158 S CB 0.504 63.732 63.200 0.047 0.000 0.939 158 S HN 0.590 nan 8.310 nan 0.000 0.504 159 L N 2.264 123.545 121.223 0.097 0.000 3.431 159 L HA 0.272 4.602 4.340 -0.016 0.000 0.316 159 L C -0.805 176.076 176.870 0.018 0.000 1.305 159 L CA -0.367 54.519 54.840 0.077 0.000 0.995 159 L CB 0.842 42.991 42.059 0.149 0.000 1.411 159 L HN 0.500 nan 8.230 nan 0.000 0.610 160 V N 1.488 121.410 119.914 0.015 0.000 2.450 160 V HA 0.285 4.395 4.120 -0.016 0.000 0.281 160 V C 1.498 177.582 176.094 -0.017 0.000 1.019 160 V CA 1.173 63.468 62.300 -0.009 0.000 1.062 160 V CB 0.411 32.235 31.823 0.001 0.000 0.979 160 V HN 0.717 nan 8.190 nan 0.000 0.477 161 G N 4.065 112.844 108.800 -0.035 0.000 2.179 161 G HA2 -0.165 3.785 3.960 -0.016 0.000 0.260 161 G HA3 -0.165 3.785 3.960 -0.016 0.000 0.260 161 G C 0.492 175.376 174.900 -0.026 0.000 0.977 161 G CA 0.180 45.261 45.100 -0.031 0.000 0.641 161 G HN 1.499 nan 8.290 nan 0.000 0.533 162 A N 0.244 123.052 122.820 -0.020 0.000 2.498 162 A HA 0.616 4.926 4.320 -0.016 0.000 0.239 162 A C 0.813 178.390 177.584 -0.011 0.000 1.068 162 A CA 0.375 52.413 52.037 0.001 0.000 0.766 162 A CB 0.196 19.220 19.000 0.040 0.000 1.003 162 A HN 0.576 nan 8.150 nan 0.000 0.497 163 R N 0.636 121.138 120.500 0.002 0.000 2.312 163 R HA 0.516 4.847 4.340 -0.016 0.000 0.311 163 R C -0.383 175.928 176.300 0.018 0.000 1.004 163 R CA -0.441 55.656 56.100 -0.005 0.000 0.902 163 R CB 1.247 31.544 30.300 -0.004 0.000 1.073 163 R HN 0.671 nan 8.270 nan 0.000 0.457 164 V N -1.536 118.375 119.914 -0.005 0.000 3.130 164 V HA 0.516 4.627 4.120 -0.016 0.000 0.310 164 V C -0.688 175.401 176.094 -0.009 0.000 1.158 164 V CA -1.274 61.036 62.300 0.017 0.000 1.029 164 V CB 2.125 33.935 31.823 -0.022 0.000 1.057 164 V HN 0.803 nan 8.190 nan 0.000 0.436 165 D N 0.672 121.077 120.400 0.009 0.000 2.506 165 D HA 0.483 5.113 4.640 -0.016 0.000 0.272 165 D C 1.049 177.330 176.300 -0.031 0.000 1.214 165 D CA -0.287 53.709 54.000 -0.005 0.000 1.067 165 D CB 1.095 41.903 40.800 0.014 0.000 1.117 165 D HN 0.225 nan 8.370 nan 0.000 0.578 166 V N 0.128 120.026 119.914 -0.027 0.000 2.295 166 V HA -0.223 3.888 4.120 -0.016 0.000 0.246 166 V C 1.651 177.720 176.094 -0.042 0.000 1.049 166 V CA 2.108 64.385 62.300 -0.039 0.000 1.024 166 V CB -0.645 31.162 31.823 -0.026 0.000 0.648 166 V HN 0.565 nan 8.190 nan 0.000 0.447 167 D N -0.585 119.806 120.400 -0.016 0.000 2.178 167 D HA -0.170 4.460 4.640 -0.016 0.000 0.201 167 D C 2.343 178.631 176.300 -0.020 0.000 0.980 167 D CA 1.171 55.168 54.000 -0.004 0.000 0.842 167 D CB -0.072 40.745 40.800 0.028 0.000 0.948 167 D HN 0.559 nan 8.370 nan 0.000 0.472 168 Q N 0.127 119.909 119.800 -0.030 0.000 2.083 168 Q HA 0.012 4.343 4.340 -0.016 0.000 0.198 168 Q C 2.264 178.006 176.000 -0.429 0.000 0.969 168 Q CA 1.095 56.837 55.803 -0.103 0.000 0.838 168 Q CB -0.040 28.731 28.738 0.056 0.000 0.900 168 Q HN 0.174 nan 8.270 nan 0.000 0.436 169 A N 0.481 123.125 122.820 -0.294 0.000 1.933 169 A HA -0.149 4.161 4.320 -0.016 0.000 0.218 169 A C 2.322 179.787 177.584 -0.199 0.000 1.175 169 A CA 1.335 53.193 52.037 -0.298 0.000 0.628 169 A CB -0.732 18.149 19.000 -0.197 0.000 0.814 169 A HN 0.208 nan 8.150 nan 0.000 0.444 170 V N -0.218 119.612 119.914 -0.140 0.000 2.343 170 V HA -0.252 3.858 4.120 -0.016 0.000 0.247 170 V C 3.051 179.083 176.094 -0.102 0.000 1.051 170 V CA 1.951 64.200 62.300 -0.084 0.000 1.036 170 V CB -1.179 30.616 31.823 -0.046 0.000 0.654 170 V HN 0.621 nan 8.190 nan 0.000 0.451 171 A N -0.671 122.056 122.820 -0.155 0.000 1.933 171 A HA -0.235 4.075 4.320 -0.016 0.000 0.218 171 A C 2.104 179.495 177.584 -0.321 0.000 1.175 171 A CA 1.938 53.890 52.037 -0.140 0.000 0.628 171 A CB -0.699 18.322 19.000 0.035 0.000 0.814 171 A HN 0.549 nan 8.150 nan 0.000 0.444 172 F N 0.986 120.430 119.950 -0.843 0.000 2.102 172 F HA -0.079 4.438 4.527 -0.016 0.000 0.298 172 F C 2.501 178.232 175.800 -0.115 0.000 1.105 172 F CA 1.364 58.968 58.000 -0.659 0.000 1.239 172 F CB -0.368 38.186 39.000 -0.744 0.000 0.991 172 F HN 0.248 nan 8.300 nan 0.000 0.474 173 A N 0.440 123.274 122.820 0.023 0.000 1.902 173 A HA -0.081 4.229 4.320 -0.016 0.000 0.217 173 A C 2.381 179.956 177.584 -0.015 0.000 1.181 173 A CA 1.792 53.835 52.037 0.010 0.000 0.623 173 A CB -1.587 17.426 19.000 0.022 0.000 0.818 173 A HN 0.519 nan 8.150 nan 0.000 0.443 174 A N -0.288 122.518 122.820 -0.024 0.000 1.969 174 A HA 0.212 4.523 4.320 -0.016 0.000 0.218 174 A C 2.388 179.963 177.584 -0.014 0.000 1.169 174 A CA 1.813 53.844 52.037 -0.010 0.000 0.635 174 A CB -0.832 18.169 19.000 0.002 0.000 0.810 174 A HN 1.076 nan 8.150 nan 0.000 0.445 175 A N -1.407 121.401 122.820 -0.020 0.000 2.121 175 A HA -0.050 4.261 4.320 -0.016 0.000 0.218 175 A C 1.516 178.947 177.584 -0.255 0.000 1.154 175 A CA 1.434 53.437 52.037 -0.057 0.000 0.679 175 A CB -0.627 18.421 19.000 0.081 0.000 0.795 175 A HN 0.639 nan 8.150 nan 0.000 0.458 176 H N -1.739 117.203 119.070 -0.212 0.000 2.505 176 H HA 0.384 4.930 4.556 -0.016 0.000 0.289 176 H C 1.424 176.688 175.328 -0.107 0.000 1.052 176 H CA 0.403 56.333 56.048 -0.196 0.000 1.156 176 H CB 0.329 29.909 29.762 -0.303 0.000 1.507 176 H HN 0.512 nan 8.280 nan 0.000 0.548 177 G N 0.181 108.970 108.800 -0.018 0.000 2.176 177 G HA2 -0.274 3.677 3.960 -0.016 0.000 0.253 177 G HA3 -0.274 3.677 3.960 -0.016 0.000 0.253 177 G C -0.100 174.800 174.900 0.001 0.000 0.979 177 G CA -0.164 44.930 45.100 -0.011 0.000 0.641 177 G HN 0.163 nan 8.290 nan 0.000 0.530 178 L N 0.592 121.819 121.223 0.006 0.000 2.417 178 L HA 0.566 4.896 4.340 -0.016 0.000 0.268 178 L C 0.806 177.677 176.870 0.001 0.000 1.158 178 L CA -0.290 54.552 54.840 0.004 0.000 0.819 178 L CB 1.364 43.427 42.059 0.006 0.000 1.112 178 L HN 0.228 nan 8.230 nan 0.000 0.458 179 C N 3.786 123.086 119.300 0.000 0.000 2.271 179 C HA 0.402 4.853 4.460 -0.016 0.000 0.323 179 C C 0.131 175.121 174.990 -0.001 0.000 1.245 179 C CA -1.039 57.979 59.018 -0.000 0.000 1.548 179 C CB 0.179 27.919 27.740 0.000 0.000 2.214 179 C HN 0.585 nan 8.230 nan 0.000 0.477 180 L N 4.217 125.440 121.223 -0.001 0.000 2.513 180 L HA 0.431 4.762 4.340 -0.016 0.000 0.272 180 L C 0.332 177.201 176.870 -0.001 0.000 1.187 180 L CA 0.841 55.679 54.840 -0.002 0.000 0.895 180 L CB 0.241 42.298 42.059 -0.003 0.000 1.147 180 L HN 0.801 nan 8.230 nan 0.000 0.483 181 A N 4.298 127.117 122.820 -0.002 0.000 2.374 181 A HA 0.743 5.053 4.320 -0.016 0.000 0.305 181 A C 0.086 177.669 177.584 -0.002 0.000 1.053 181 A CA -0.126 51.910 52.037 -0.001 0.000 0.726 181 A CB 0.946 19.945 19.000 -0.001 0.000 1.229 181 A HN 0.946 nan 8.150 nan 0.000 0.431 182 G N 0.357 109.156 108.800 -0.001 0.000 2.606 182 G HA2 0.628 4.578 3.960 -0.016 0.000 0.252 182 G HA3 0.628 4.578 3.960 -0.016 0.000 0.252 182 G C 0.685 175.584 174.900 -0.002 0.000 1.206 182 G CA 0.628 45.727 45.100 -0.001 0.000 0.861 182 G HN 2.360 nan 8.290 nan 0.000 0.561 183 G N 0.000 108.799 108.800 -0.002 0.000 5.446 183 G HA2 0.000 3.950 3.960 -0.016 0.000 0.244 183 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 183 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 183 G HN 0.000 nan 8.290 nan 0.000 0.925