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 3hah_1_B DATA FIRST_RESID 16 DATA SEQUENCE TDSFWEVGNY KRTVKRIDDG HRLCNDLMNC VQERAKIEKA YGQQLTDWAK DATA SEQUENCE RWRQLIEKGP QYGSLERAWG AIMTEADKVS ELHQEVKNNL LNEDLEKVKN DATA SEQUENCE WQKDAYHKQI MGGFKETKEA EDGFRKAQKP WAKKMKELEA AKKAYHLACK DATA SEQUENCE EEKLAMXXXX XXXXXXXXXX XXXXXXXXXX DKCKQDVQKT QEKYEKVLED DATA SEQUENCE VGKTTPQYME NMEQVFEQCQ QFEEKRLVFL KEVLLDIKRH LNLAENSSYI DATA SEQUENCE HVYRELEQAI RGADAQEDLR WFRSTSGPGM PMNWPQFEEW 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.729 174.700 0.049 0.000 1.109 16 T CA 0.000 62.139 62.100 0.066 0.000 1.349 16 T CB 0.000 68.900 68.868 0.052 0.000 0.612 17 D N 1.392 121.823 120.400 0.051 0.000 2.431 17 D HA 0.276 4.915 4.640 -0.003 0.000 0.213 17 D C 0.365 176.694 176.300 0.049 0.000 1.130 17 D CA -0.017 54.005 54.000 0.037 0.000 0.834 17 D CB 1.310 42.129 40.800 0.031 0.000 0.985 17 D HN 0.457 nan 8.370 nan 0.000 0.504 18 S N 0.141 115.890 115.700 0.082 0.000 2.528 18 S HA 0.063 4.531 4.470 -0.003 0.000 0.277 18 S C 1.096 175.748 174.600 0.085 0.000 1.297 18 S CA -0.635 57.639 58.200 0.123 0.000 1.052 18 S CB 0.313 63.639 63.200 0.209 0.000 0.917 18 S HN 0.184 nan 8.310 nan 0.000 0.492 19 F N 4.705 124.550 119.950 -0.174 0.000 2.176 19 F HA -0.181 4.345 4.527 -0.003 0.000 0.301 19 F C 1.039 176.617 175.800 -0.371 0.000 1.071 19 F CA 1.790 59.566 58.000 -0.374 0.000 1.289 19 F CB -0.169 38.439 39.000 -0.654 0.000 1.028 19 F HN 0.755 nan 8.300 nan 0.000 0.494 20 W N 0.944 122.263 121.300 0.032 0.000 2.584 20 W HA 0.023 4.682 4.660 -0.002 0.000 0.264 20 W C 1.100 177.666 176.519 0.079 0.000 1.264 20 W CA -0.127 57.208 57.345 -0.016 0.000 1.306 20 W CB -0.278 29.212 29.460 0.051 0.000 1.110 20 W HN -0.214 nan 8.180 nan 0.000 0.606 21 E N 0.860 121.205 120.200 0.242 0.000 2.398 21 E HA 0.021 4.370 4.350 -0.003 0.000 0.263 21 E C 0.105 176.790 176.600 0.143 0.000 1.046 21 E CA -0.026 56.500 56.400 0.209 0.000 0.908 21 E CB 1.358 31.134 29.700 0.127 0.000 0.963 21 E HN -0.260 nan 8.360 nan 0.000 0.431 22 V N 2.244 122.270 119.914 0.187 0.000 2.493 22 V HA 0.180 4.298 4.120 -0.003 0.000 0.292 22 V C 1.475 177.600 176.094 0.052 0.000 1.016 22 V CA 1.735 64.135 62.300 0.167 0.000 1.097 22 V CB 0.157 32.074 31.823 0.156 0.000 0.947 22 V HN 1.020 nan 8.190 nan 0.000 0.479 23 G N 4.820 113.633 108.800 0.021 0.000 2.234 23 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.235 23 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.235 23 G C 0.635 175.217 174.900 -0.530 0.000 0.997 23 G CA 0.215 45.166 45.100 -0.248 0.000 0.623 23 G HN 0.633 nan 8.290 nan 0.000 0.514 24 N N 0.537 119.026 118.700 -0.350 0.000 2.461 24 N HA 0.137 4.875 4.740 -0.003 0.000 0.188 24 N C 1.582 176.841 175.510 -0.418 0.000 1.134 24 N CA 0.968 53.820 53.050 -0.330 0.000 0.878 24 N CB -0.456 37.929 38.487 -0.170 0.000 0.972 24 N HN 0.796 nan 8.380 nan 0.000 0.456 25 Y N 0.677 120.659 120.300 -0.531 0.000 2.571 25 Y HA 0.044 4.593 4.550 -0.003 0.000 0.294 25 Y C 2.004 177.697 175.900 -0.344 0.000 1.141 25 Y CA 0.374 58.031 58.100 -0.738 0.000 1.308 25 Y CB -0.308 37.303 38.460 -1.415 0.000 1.002 25 Y HN -0.036 nan 8.280 nan 0.000 0.551 26 K N 2.063 122.073 120.400 -0.649 0.000 2.152 26 K HA -0.213 4.105 4.320 -0.003 0.000 0.206 26 K C 1.696 178.256 176.600 -0.067 0.000 1.048 26 K CA 1.496 57.583 56.287 -0.333 0.000 0.933 26 K CB -0.418 31.863 32.500 -0.366 0.000 0.721 26 K HN 0.418 nan 8.250 nan 0.000 0.447 27 R N 0.425 120.894 120.500 -0.052 0.000 2.083 27 R HA -0.062 4.276 4.340 -0.003 0.000 0.237 27 R C 2.381 178.746 176.300 0.108 0.000 1.137 27 R CA 2.163 58.283 56.100 0.033 0.000 0.951 27 R CB -0.569 29.754 30.300 0.038 0.000 0.851 27 R HN 0.313 nan 8.270 nan 0.000 0.434 28 T N 0.522 115.177 114.554 0.169 0.000 2.881 28 T HA -0.076 4.272 4.350 -0.003 0.000 0.270 28 T C 1.867 176.730 174.700 0.272 0.000 1.068 28 T CA 0.979 63.240 62.100 0.268 0.000 1.131 28 T CB -0.024 69.118 68.868 0.455 0.000 0.871 28 T HN 0.010 nan 8.240 nan 0.000 0.479 29 V N 0.836 120.908 119.914 0.263 0.000 2.302 29 V HA -0.073 4.045 4.120 -0.003 0.000 0.243 29 V C 2.452 178.652 176.094 0.175 0.000 1.036 29 V CA 1.335 63.792 62.300 0.261 0.000 1.020 29 V CB -0.363 31.643 31.823 0.305 0.000 0.657 29 V HN 0.234 nan 8.190 nan 0.000 0.453 30 K N 0.363 120.842 120.400 0.132 0.000 2.074 30 K HA -0.185 4.134 4.320 -0.003 0.000 0.209 30 K C 2.201 178.873 176.600 0.121 0.000 1.048 30 K CA 1.305 57.659 56.287 0.112 0.000 0.926 30 K CB -0.621 31.927 32.500 0.079 0.000 0.713 30 K HN 0.143 nan 8.250 nan 0.000 0.444 31 R N 0.634 121.208 120.500 0.124 0.000 2.153 31 R HA -0.202 4.137 4.340 -0.003 0.000 0.252 31 R C 1.861 178.256 176.300 0.158 0.000 1.158 31 R CA 1.580 57.756 56.100 0.127 0.000 0.975 31 R CB -0.369 30.007 30.300 0.127 0.000 0.871 31 R HN 0.187 nan 8.270 nan 0.000 0.450 32 I N 1.114 121.788 120.570 0.174 0.000 2.113 32 I HA -0.275 3.894 4.170 -0.003 0.000 0.238 32 I C 1.959 178.202 176.117 0.210 0.000 1.070 32 I CA 1.417 62.846 61.300 0.216 0.000 1.332 32 I CB -1.500 36.580 38.000 0.133 0.000 1.044 32 I HN 0.150 nan 8.210 nan 0.000 0.402 33 D N 1.344 121.823 120.400 0.131 0.000 2.126 33 D HA -0.231 4.408 4.640 -0.003 0.000 0.190 33 D C 1.706 178.052 176.300 0.076 0.000 1.001 33 D CA 1.649 55.695 54.000 0.077 0.000 0.841 33 D CB -0.414 40.479 40.800 0.155 0.000 0.949 33 D HN 0.318 nan 8.370 nan 0.000 0.446 34 D N 0.329 120.790 120.400 0.101 0.000 2.154 34 D HA -0.169 4.469 4.640 -0.003 0.000 0.190 34 D C 2.167 178.504 176.300 0.062 0.000 1.003 34 D CA 1.627 55.675 54.000 0.080 0.000 0.849 34 D CB -0.859 39.989 40.800 0.079 0.000 0.942 34 D HN 0.328 nan 8.370 nan 0.000 0.446 35 G N -0.377 108.495 108.800 0.120 0.000 2.513 35 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.219 35 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.219 35 G C 1.518 176.386 174.900 -0.054 0.000 1.160 35 G CA 1.691 46.879 45.100 0.145 0.000 0.767 35 G HN 0.432 nan 8.290 nan 0.000 0.571 36 H N 0.366 119.175 119.070 -0.434 0.000 2.321 36 H HA -0.006 4.548 4.556 -0.003 0.000 0.300 36 H C 2.598 177.769 175.328 -0.261 0.000 1.087 36 H CA 1.930 57.551 56.048 -0.712 0.000 1.319 36 H CB -0.104 29.096 29.762 -0.936 0.000 1.379 36 H HN 0.213 nan 8.280 nan 0.000 0.501 37 R N 0.773 121.217 120.500 -0.093 0.000 2.080 37 R HA -0.118 4.220 4.340 -0.003 0.000 0.236 37 R C 2.363 178.602 176.300 -0.101 0.000 1.137 37 R CA 1.813 57.877 56.100 -0.060 0.000 0.943 37 R CB -0.710 29.611 30.300 0.036 0.000 0.846 37 R HN 0.485 nan 8.270 nan 0.000 0.431 38 L N 0.196 121.377 121.223 -0.071 0.000 2.187 38 L HA -0.261 4.077 4.340 -0.003 0.000 0.213 38 L C 2.818 179.634 176.870 -0.090 0.000 1.100 38 L CA 1.165 55.967 54.840 -0.063 0.000 0.765 38 L CB -0.508 41.528 42.059 -0.038 0.000 0.904 38 L HN 0.318 nan 8.230 nan 0.000 0.437 39 C N -0.298 118.922 119.300 -0.133 0.000 2.453 39 C HA -0.115 4.343 4.460 -0.003 0.000 0.277 39 C C 2.612 177.529 174.990 -0.123 0.000 1.262 39 C CA 0.660 59.612 59.018 -0.111 0.000 1.718 39 C CB -1.025 26.643 27.740 -0.121 0.000 2.031 39 C HN 0.572 nan 8.230 nan 0.000 0.480 40 N N 1.510 120.090 118.700 -0.200 0.000 2.021 40 N HA -0.150 4.588 4.740 -0.003 0.000 0.198 40 N C 1.172 176.638 175.510 -0.074 0.000 1.041 40 N CA 1.836 54.804 53.050 -0.137 0.000 0.862 40 N CB -0.701 37.702 38.487 -0.140 0.000 1.048 40 N HN 0.472 nan 8.380 nan 0.000 0.427 41 D N 0.475 120.835 120.400 -0.068 0.000 2.116 41 D HA -0.133 4.505 4.640 -0.003 0.000 0.193 41 D C 2.073 178.345 176.300 -0.045 0.000 0.998 41 D CA 0.458 54.431 54.000 -0.045 0.000 0.836 41 D CB -0.441 40.335 40.800 -0.040 0.000 0.951 41 D HN 0.183 nan 8.370 nan 0.000 0.449 42 L N -0.029 121.160 121.223 -0.057 0.000 2.042 42 L HA -0.183 4.156 4.340 -0.003 0.000 0.210 42 L C 2.351 179.196 176.870 -0.043 0.000 1.076 42 L CA 1.044 55.848 54.840 -0.060 0.000 0.749 42 L CB -0.181 41.829 42.059 -0.082 0.000 0.893 42 L HN 0.137 nan 8.230 nan 0.000 0.432 43 M N -0.643 118.938 119.600 -0.033 0.000 2.080 43 M HA -0.248 4.230 4.480 -0.003 0.000 0.260 43 M C 1.915 178.209 176.300 -0.010 0.000 1.068 43 M CA 1.737 57.029 55.300 -0.013 0.000 1.109 43 M CB -0.535 32.062 32.600 -0.006 0.000 1.342 43 M HN 0.328 nan 8.290 nan 0.000 0.405 44 N N 0.233 118.924 118.700 -0.014 0.000 2.106 44 N HA -0.162 4.577 4.740 -0.003 0.000 0.188 44 N C 1.845 177.349 175.510 -0.010 0.000 1.029 44 N CA 1.390 54.435 53.050 -0.008 0.000 0.848 44 N CB -1.037 37.444 38.487 -0.009 0.000 1.007 44 N HN 0.450 nan 8.380 nan 0.000 0.423 45 C N 0.902 120.191 119.300 -0.018 0.000 2.367 45 C HA -0.126 4.332 4.460 -0.003 0.000 0.276 45 C C 2.755 177.736 174.990 -0.015 0.000 1.195 45 C CA 0.959 59.964 59.018 -0.021 0.000 1.756 45 C CB -1.031 26.690 27.740 -0.032 0.000 2.046 45 C HN 0.244 nan 8.230 nan 0.000 0.453 46 V N 0.432 120.336 119.914 -0.017 0.000 2.295 46 V HA -0.271 3.848 4.120 -0.003 0.000 0.246 46 V C 2.599 178.696 176.094 0.006 0.000 1.049 46 V CA 2.441 64.737 62.300 -0.007 0.000 1.024 46 V CB -1.022 30.796 31.823 -0.009 0.000 0.648 46 V HN 0.675 nan 8.190 nan 0.000 0.447 47 Q N -0.262 119.542 119.800 0.007 0.000 2.077 47 Q HA -0.300 4.038 4.340 -0.003 0.000 0.206 47 Q C 2.291 178.300 176.000 0.014 0.000 0.989 47 Q CA 2.364 58.175 55.803 0.014 0.000 0.853 47 Q CB -0.111 28.635 28.738 0.012 0.000 0.907 47 Q HN 0.712 nan 8.270 nan 0.000 0.418 48 E N -0.491 119.714 120.200 0.008 0.000 2.150 48 E HA -0.216 4.133 4.350 -0.003 0.000 0.193 48 E C 1.981 178.587 176.600 0.010 0.000 0.985 48 E CA 0.892 57.297 56.400 0.008 0.000 0.814 48 E CB -0.009 29.692 29.700 0.001 0.000 0.752 48 E HN 0.096 nan 8.360 nan 0.000 0.466 49 R N 1.154 121.660 120.500 0.009 0.000 2.115 49 R HA -0.045 4.293 4.340 -0.003 0.000 0.230 49 R C 1.880 178.198 176.300 0.031 0.000 1.111 49 R CA 1.537 57.645 56.100 0.014 0.000 0.976 49 R CB -0.538 29.767 30.300 0.009 0.000 0.870 49 R HN 0.121 nan 8.270 nan 0.000 0.445 50 A N 1.217 124.057 122.820 0.033 0.000 1.898 50 A HA -0.176 4.143 4.320 -0.003 0.000 0.216 50 A C 2.070 179.683 177.584 0.048 0.000 1.181 50 A CA 1.759 53.823 52.037 0.044 0.000 0.620 50 A CB -0.614 18.408 19.000 0.037 0.000 0.819 50 A HN 0.495 nan 8.150 nan 0.000 0.442 51 K N -0.365 120.056 120.400 0.036 0.000 2.283 51 K HA -0.018 4.300 4.320 -0.003 0.000 0.202 51 K C 1.588 178.213 176.600 0.041 0.000 1.048 51 K CA 1.392 57.700 56.287 0.035 0.000 0.948 51 K CB -0.291 32.225 32.500 0.026 0.000 0.742 51 K HN 0.477 nan 8.250 nan 0.000 0.458 52 I N 1.135 121.728 120.570 0.039 0.000 2.333 52 I HA -0.148 4.021 4.170 -0.003 0.000 0.246 52 I C 2.034 178.191 176.117 0.067 0.000 1.106 52 I CA 0.724 62.045 61.300 0.036 0.000 1.411 52 I CB -0.052 37.955 38.000 0.012 0.000 1.082 52 I HN 0.171 nan 8.210 nan 0.000 0.420 53 E N 0.841 121.097 120.200 0.093 0.000 2.268 53 E HA -0.231 4.118 4.350 -0.003 0.000 0.195 53 E C 1.933 178.632 176.600 0.165 0.000 0.995 53 E CA 0.841 57.343 56.400 0.170 0.000 0.836 53 E CB -0.118 29.704 29.700 0.203 0.000 0.763 53 E HN 0.436 nan 8.360 nan 0.000 0.491 54 K N 0.615 121.079 120.400 0.108 0.000 2.098 54 K HA 0.030 4.349 4.320 -0.003 0.000 0.203 54 K C 2.090 178.733 176.600 0.071 0.000 1.051 54 K CA 0.810 57.147 56.287 0.083 0.000 0.957 54 K CB 0.054 32.590 32.500 0.060 0.000 0.738 54 K HN 0.017 nan 8.250 nan 0.000 0.447 55 A N 0.514 123.378 122.820 0.074 0.000 1.933 55 A HA -0.207 4.112 4.320 -0.003 0.000 0.218 55 A C 2.010 179.650 177.584 0.092 0.000 1.175 55 A CA 1.355 53.433 52.037 0.069 0.000 0.628 55 A CB -0.755 18.282 19.000 0.061 0.000 0.814 55 A HN 0.556 nan 8.150 nan 0.000 0.444 56 Y N 0.648 120.915 120.300 -0.056 0.000 2.263 56 Y HA 0.090 4.639 4.550 -0.002 0.000 0.292 56 Y C 2.332 178.182 175.900 -0.083 0.000 1.130 56 Y CA 1.034 59.067 58.100 -0.111 0.000 1.179 56 Y CB -0.731 37.588 38.460 -0.234 0.000 0.998 56 Y HN 0.193 nan 8.280 nan 0.000 0.532 57 G N -0.604 108.112 108.800 -0.139 0.000 2.430 57 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.216 57 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.216 57 G C 1.450 176.302 174.900 -0.081 0.000 1.146 57 G CA 0.742 45.752 45.100 -0.151 0.000 0.793 57 G HN 0.355 nan 8.290 nan 0.000 0.537 58 Q N 0.483 120.268 119.800 -0.026 0.000 2.083 58 Q HA 0.027 4.366 4.340 -0.003 0.000 0.198 58 Q C 2.503 178.509 176.000 0.010 0.000 0.969 58 Q CA 1.441 57.246 55.803 0.005 0.000 0.838 58 Q CB -0.411 28.341 28.738 0.024 0.000 0.900 58 Q HN 0.566 nan 8.270 nan 0.000 0.436 59 Q N -0.633 119.165 119.800 -0.003 0.000 2.167 59 Q HA -0.043 4.295 4.340 -0.003 0.000 0.202 59 Q C 2.075 178.098 176.000 0.039 0.000 0.970 59 Q CA 0.906 56.727 55.803 0.031 0.000 0.855 59 Q CB 0.030 28.791 28.738 0.039 0.000 0.911 59 Q HN 0.383 nan 8.270 nan 0.000 0.438 60 L N 0.225 121.397 121.223 -0.085 0.000 2.046 60 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 60 L C 2.662 179.616 176.870 0.140 0.000 1.077 60 L CA 1.719 56.535 54.840 -0.040 0.000 0.747 60 L CB -0.869 41.038 42.059 -0.254 0.000 0.896 60 L HN 0.417 nan 8.230 nan 0.000 0.432 61 T N -4.171 110.427 114.554 0.072 0.000 2.857 61 T HA -0.145 4.204 4.350 -0.003 0.000 0.266 61 T C 1.463 176.226 174.700 0.105 0.000 1.048 61 T CA 1.115 63.263 62.100 0.081 0.000 1.139 61 T CB -0.329 68.562 68.868 0.038 0.000 0.874 61 T HN 0.163 nan 8.240 nan 0.000 0.455 62 D N 0.436 120.905 120.400 0.116 0.000 2.097 62 D HA -0.066 4.572 4.640 -0.003 0.000 0.195 62 D C 1.451 177.860 176.300 0.182 0.000 0.989 62 D CA 0.955 55.024 54.000 0.115 0.000 0.827 62 D CB -0.630 40.235 40.800 0.110 0.000 0.966 62 D HN 0.601 nan 8.370 nan 0.000 0.456 63 W N 1.828 123.173 121.300 0.075 0.000 2.358 63 W HA -0.139 4.519 4.660 -0.003 0.000 0.303 63 W C 2.305 178.950 176.519 0.210 0.000 1.208 63 W CA 2.348 59.799 57.345 0.177 0.000 1.274 63 W CB -0.324 29.221 29.460 0.140 0.000 1.138 63 W HN -0.034 nan 8.180 nan 0.000 0.515 64 A N 0.259 123.204 122.820 0.209 0.000 1.969 64 A HA -0.167 4.152 4.320 -0.003 0.000 0.218 64 A C 2.078 179.606 177.584 -0.093 0.000 1.169 64 A CA 1.734 53.760 52.037 -0.018 0.000 0.635 64 A CB -0.780 18.277 19.000 0.095 0.000 0.810 64 A HN 0.342 nan 8.150 nan 0.000 0.445 65 K N -0.629 119.744 120.400 -0.045 0.000 1.984 65 K HA -0.148 4.171 4.320 -0.003 0.000 0.209 65 K C 2.280 178.779 176.600 -0.170 0.000 1.046 65 K CA 0.908 57.143 56.287 -0.086 0.000 0.934 65 K CB -0.271 32.199 32.500 -0.050 0.000 0.717 65 K HN 0.237 nan 8.250 nan 0.000 0.438 66 R N -0.114 120.270 120.500 -0.194 0.000 2.191 66 R HA -0.231 4.107 4.340 -0.003 0.000 0.248 66 R C 2.099 178.034 176.300 -0.608 0.000 1.127 66 R CA 2.395 58.251 56.100 -0.408 0.000 0.943 66 R CB -0.867 29.160 30.300 -0.455 0.000 0.891 66 R HN 0.443 nan 8.270 nan 0.000 0.439 67 W N -0.301 120.734 121.300 -0.443 0.000 2.640 67 W HA 0.132 4.791 4.660 -0.001 0.000 0.268 67 W C 2.423 178.644 176.519 -0.497 0.000 1.263 67 W CA 0.109 57.137 57.345 -0.529 0.000 1.344 67 W CB -0.209 28.779 29.460 -0.785 0.000 1.093 67 W HN 0.168 nan 8.180 nan 0.000 0.603 68 R N 0.701 121.059 120.500 -0.237 0.000 2.105 68 R HA -0.224 4.114 4.340 -0.003 0.000 0.239 68 R C 1.963 178.129 176.300 -0.223 0.000 1.135 68 R CA 1.944 57.910 56.100 -0.224 0.000 0.967 68 R CB -0.209 29.992 30.300 -0.164 0.000 0.861 68 R HN 0.212 nan 8.270 nan 0.000 0.442 69 Q N -0.145 119.513 119.800 -0.237 0.000 2.062 69 Q HA -0.008 4.330 4.340 -0.003 0.000 0.196 69 Q C 2.104 177.955 176.000 -0.249 0.000 0.967 69 Q CA 1.257 56.929 55.803 -0.219 0.000 0.832 69 Q CB 0.099 28.706 28.738 -0.218 0.000 0.899 69 Q HN 0.346 nan 8.270 nan 0.000 0.442 70 L N 0.146 121.155 121.223 -0.357 0.000 2.201 70 L HA -0.151 4.187 4.340 -0.003 0.000 0.212 70 L C 2.068 178.796 176.870 -0.236 0.000 1.105 70 L CA 0.770 55.400 54.840 -0.350 0.000 0.775 70 L CB -0.253 41.412 42.059 -0.657 0.000 0.913 70 L HN 0.300 nan 8.230 nan 0.000 0.440 71 I N -0.410 119.976 120.570 -0.308 0.000 2.406 71 I HA -0.206 3.962 4.170 -0.003 0.000 0.249 71 I C 2.573 178.568 176.117 -0.203 0.000 1.122 71 I CA 0.783 61.847 61.300 -0.393 0.000 1.431 71 I CB -0.029 37.558 38.000 -0.688 0.000 1.087 71 I HN 0.261 nan 8.210 nan 0.000 0.424 72 E N 2.080 122.173 120.200 -0.178 0.000 2.017 72 E HA -0.250 4.099 4.350 -0.003 0.000 0.193 72 E C 1.972 178.536 176.600 -0.060 0.000 0.997 72 E CA 1.745 58.081 56.400 -0.107 0.000 0.804 72 E CB -0.078 29.557 29.700 -0.110 0.000 0.757 72 E HN 0.239 nan 8.360 nan 0.000 0.448 73 K N 0.113 120.468 120.400 -0.074 0.000 2.442 73 K HA 0.075 4.393 4.320 -0.003 0.000 0.198 73 K C 0.904 177.500 176.600 -0.006 0.000 1.042 73 K CA 0.512 56.774 56.287 -0.042 0.000 0.958 73 K CB 0.073 32.534 32.500 -0.064 0.000 0.766 73 K HN 0.207 nan 8.250 nan 0.000 0.474 74 G N 1.221 110.022 108.800 0.003 0.000 2.557 74 G HA2 0.174 4.132 3.960 -0.003 0.000 0.292 74 G HA3 0.174 4.132 3.960 -0.003 0.000 0.292 74 G C -1.970 172.998 174.900 0.114 0.000 1.237 74 G CA -1.100 44.037 45.100 0.062 0.000 0.978 74 G HN -0.092 nan 8.290 nan 0.000 0.498 75 P HA 0.079 nan 4.420 nan 0.000 0.245 75 P C 0.274 177.763 177.300 0.316 0.000 1.212 75 P CA 0.143 63.376 63.100 0.221 0.000 0.774 75 P CB 0.320 32.136 31.700 0.194 0.000 0.999 76 Q N 1.429 121.379 119.800 0.249 0.000 2.304 76 Q HA 0.279 4.617 4.340 -0.003 0.000 0.260 76 Q C -0.646 175.459 176.000 0.174 0.000 0.965 76 Q CA -0.219 55.701 55.803 0.196 0.000 0.898 76 Q CB -0.064 28.841 28.738 0.279 0.000 1.196 76 Q HN 0.280 nan 8.270 nan 0.000 0.402 77 Y N 1.391 121.741 120.300 0.084 0.000 2.715 77 Y HA 0.850 5.398 4.550 -0.003 0.000 0.331 77 Y C 0.490 176.336 175.900 -0.090 0.000 1.197 77 Y CA -0.727 57.366 58.100 -0.011 0.000 1.079 77 Y CB 0.468 38.998 38.460 0.117 0.000 1.298 77 Y HN 0.849 nan 8.280 nan 0.000 0.477 78 G N 0.820 109.540 108.800 -0.134 0.000 2.553 78 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.242 78 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.242 78 G C 0.796 175.589 174.900 -0.180 0.000 1.277 78 G CA 0.884 45.860 45.100 -0.206 0.000 0.910 78 G HN 1.754 nan 8.290 nan 0.000 0.576 79 S N -0.588 115.041 115.700 -0.118 0.000 2.395 79 S HA 0.137 4.605 4.470 -0.003 0.000 0.225 79 S C 2.546 177.109 174.600 -0.063 0.000 1.027 79 S CA 1.723 59.875 58.200 -0.079 0.000 0.965 79 S CB -0.149 63.024 63.200 -0.045 0.000 0.812 79 S HN 0.852 nan 8.310 nan 0.000 0.482 80 L N 1.655 122.827 121.223 -0.086 0.000 2.275 80 L HA 0.013 4.351 4.340 -0.003 0.000 0.215 80 L C 2.903 179.785 176.870 0.020 0.000 1.119 80 L CA 1.473 56.280 54.840 -0.055 0.000 0.790 80 L CB -0.387 41.605 42.059 -0.113 0.000 0.919 80 L HN 0.482 nan 8.230 nan 0.000 0.443 81 E N 0.065 120.253 120.200 -0.020 0.000 2.107 81 E HA -0.210 4.138 4.350 -0.003 0.000 0.191 81 E C 2.301 178.922 176.600 0.034 0.000 0.982 81 E CA 0.817 57.246 56.400 0.049 0.000 0.809 81 E CB 0.154 29.843 29.700 -0.018 0.000 0.756 81 E HN 0.412 nan 8.360 nan 0.000 0.459 82 R N -0.013 120.480 120.500 -0.011 0.000 2.066 82 R HA -0.060 4.278 4.340 -0.003 0.000 0.232 82 R C 2.443 178.757 176.300 0.022 0.000 1.131 82 R CA 1.103 57.193 56.100 -0.017 0.000 0.955 82 R CB -0.258 30.018 30.300 -0.039 0.000 0.851 82 R HN 0.152 nan 8.270 nan 0.000 0.432 83 A N 0.588 123.433 122.820 0.041 0.000 1.883 83 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 83 A C 1.820 179.491 177.584 0.145 0.000 1.186 83 A CA 1.342 53.415 52.037 0.060 0.000 0.624 83 A CB -0.908 18.113 19.000 0.035 0.000 0.822 83 A HN 0.592 nan 8.150 nan 0.000 0.444 84 W N 0.915 122.182 121.300 -0.054 0.000 2.363 84 W HA -0.061 4.598 4.660 -0.001 0.000 0.296 84 W C 2.133 178.625 176.519 -0.045 0.000 1.212 84 W CA 1.313 58.629 57.345 -0.049 0.000 1.260 84 W CB -0.899 28.528 29.460 -0.055 0.000 1.131 84 W HN 0.245 nan 8.180 nan 0.000 0.530 85 G N -0.224 108.594 108.800 0.030 0.000 2.534 85 G HA2 -0.000 3.958 3.960 -0.003 0.000 0.217 85 G HA3 -0.000 3.958 3.960 -0.003 0.000 0.217 85 G C 1.600 176.475 174.900 -0.042 0.000 1.128 85 G CA 0.752 45.785 45.100 -0.112 0.000 0.784 85 G HN 0.341 nan 8.290 nan 0.000 0.542 86 A N 0.493 123.322 122.820 0.014 0.000 2.121 86 A HA 0.188 4.507 4.320 -0.003 0.000 0.218 86 A C 2.222 179.821 177.584 0.026 0.000 1.154 86 A CA 0.555 52.596 52.037 0.007 0.000 0.679 86 A CB -0.215 18.789 19.000 0.008 0.000 0.795 86 A HN 0.403 nan 8.150 nan 0.000 0.458 87 I N -1.580 119.040 120.570 0.083 0.000 2.286 87 I HA -0.214 3.955 4.170 -0.003 0.000 0.245 87 I C 2.294 178.508 176.117 0.161 0.000 1.104 87 I CA 1.230 62.620 61.300 0.150 0.000 1.397 87 I CB -0.265 37.896 38.000 0.268 0.000 1.072 87 I HN 0.233 nan 8.210 nan 0.000 0.417 88 M N 0.176 119.805 119.600 0.049 0.000 2.446 88 M HA -0.126 4.353 4.480 -0.003 0.000 0.263 88 M C 2.092 178.416 176.300 0.041 0.000 1.066 88 M CA 1.645 56.959 55.300 0.023 0.000 1.087 88 M CB -0.718 31.794 32.600 -0.146 0.000 1.406 88 M HN 0.131 nan 8.290 nan 0.000 0.459 89 T N 0.052 114.611 114.554 0.008 0.000 2.770 89 T HA -0.141 4.207 4.350 -0.003 0.000 0.263 89 T C 1.638 176.324 174.700 -0.024 0.000 1.039 89 T CA 1.665 63.757 62.100 -0.014 0.000 1.142 89 T CB -0.236 68.613 68.868 -0.031 0.000 0.868 89 T HN 0.568 nan 8.240 nan 0.000 0.435 90 E N 2.476 122.647 120.200 -0.049 0.000 2.118 90 E HA -0.063 4.285 4.350 -0.003 0.000 0.195 90 E C 2.124 178.709 176.600 -0.024 0.000 0.992 90 E CA 1.465 57.787 56.400 -0.130 0.000 0.804 90 E CB -0.746 28.776 29.700 -0.296 0.000 0.741 90 E HN 0.431 nan 8.360 nan 0.000 0.458 91 A N 0.983 123.862 122.820 0.099 0.000 1.933 91 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 91 A C 1.847 179.478 177.584 0.078 0.000 1.175 91 A CA 1.800 53.924 52.037 0.145 0.000 0.628 91 A CB -0.616 18.624 19.000 0.400 0.000 0.814 91 A HN 0.267 nan 8.150 nan 0.000 0.444 92 D N -0.101 120.336 120.400 0.061 0.000 2.077 92 D HA -0.101 4.537 4.640 -0.003 0.000 0.196 92 D C 1.991 178.304 176.300 0.021 0.000 0.986 92 D CA 1.467 55.487 54.000 0.034 0.000 0.829 92 D CB -0.329 40.482 40.800 0.018 0.000 0.983 92 D HN 0.486 nan 8.370 nan 0.000 0.453 93 K N 0.502 120.903 120.400 0.002 0.000 2.103 93 K HA -0.082 4.236 4.320 -0.003 0.000 0.207 93 K C 2.198 178.819 176.600 0.035 0.000 1.048 93 K CA 0.666 56.953 56.287 -0.000 0.000 0.930 93 K CB -0.194 32.283 32.500 -0.038 0.000 0.716 93 K HN -0.001 nan 8.250 nan 0.000 0.444 94 V N 1.206 121.149 119.914 0.048 0.000 2.427 94 V HA -0.245 3.873 4.120 -0.003 0.000 0.248 94 V C 2.573 178.788 176.094 0.201 0.000 1.051 94 V CA 2.036 64.437 62.300 0.169 0.000 1.048 94 V CB -0.267 31.683 31.823 0.212 0.000 0.666 94 V HN 0.424 nan 8.190 nan 0.000 0.456 95 S N -0.028 115.721 115.700 0.081 0.000 2.356 95 S HA -0.295 4.174 4.470 -0.003 0.000 0.223 95 S C 2.106 176.760 174.600 0.090 0.000 1.032 95 S CA 2.110 60.337 58.200 0.043 0.000 1.005 95 S CB -0.408 62.781 63.200 -0.018 0.000 0.867 95 S HN 0.785 nan 8.310 nan 0.000 0.449 96 E N 0.750 120.988 120.200 0.064 0.000 2.049 96 E HA -0.214 4.135 4.350 -0.003 0.000 0.198 96 E C 2.188 178.823 176.600 0.057 0.000 1.007 96 E CA 1.725 58.155 56.400 0.050 0.000 0.809 96 E CB -0.564 29.155 29.700 0.032 0.000 0.749 96 E HN 0.646 nan 8.360 nan 0.000 0.450 97 L N 0.347 121.608 121.223 0.064 0.000 2.079 97 L HA -0.209 4.130 4.340 -0.003 0.000 0.210 97 L C 2.823 179.666 176.870 -0.045 0.000 1.081 97 L CA 1.420 56.268 54.840 0.013 0.000 0.752 97 L CB -0.653 41.427 42.059 0.036 0.000 0.896 97 L HN 0.341 nan 8.230 nan 0.000 0.433 98 H N -1.206 117.916 119.070 0.086 0.000 2.428 98 H HA -0.126 4.428 4.556 -0.003 0.000 0.296 98 H C 2.191 177.556 175.328 0.062 0.000 1.062 98 H CA 1.151 57.257 56.048 0.097 0.000 1.350 98 H CB 0.295 30.154 29.762 0.162 0.000 1.403 98 H HN 0.319 nan 8.280 nan 0.000 0.533 99 Q N 0.833 120.720 119.800 0.145 0.000 2.230 99 Q HA -0.095 4.244 4.340 -0.003 0.000 0.202 99 Q C 2.266 178.292 176.000 0.043 0.000 0.963 99 Q CA 0.944 56.797 55.803 0.084 0.000 0.866 99 Q CB 0.238 29.012 28.738 0.060 0.000 0.931 99 Q HN 0.520 nan 8.270 nan 0.000 0.452 100 E N -1.018 119.197 120.200 0.025 0.000 2.107 100 E HA -0.136 4.212 4.350 -0.003 0.000 0.191 100 E C 1.638 178.219 176.600 -0.032 0.000 0.982 100 E CA 1.107 57.500 56.400 -0.013 0.000 0.809 100 E CB 0.148 29.835 29.700 -0.022 0.000 0.756 100 E HN 0.212 nan 8.360 nan 0.000 0.459 101 V N 1.980 121.885 119.914 -0.015 0.000 2.407 101 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 101 V C 2.574 178.679 176.094 0.018 0.000 1.055 101 V CA 2.041 64.336 62.300 -0.009 0.000 1.049 101 V CB -0.541 31.285 31.823 0.005 0.000 0.662 101 V HN 0.297 nan 8.190 nan 0.000 0.455 102 K N 0.241 120.667 120.400 0.043 0.000 2.147 102 K HA -0.202 4.117 4.320 -0.003 0.000 0.205 102 K C 1.747 178.361 176.600 0.023 0.000 1.049 102 K CA 2.051 58.365 56.287 0.046 0.000 0.936 102 K CB -0.152 32.383 32.500 0.059 0.000 0.722 102 K HN 0.605 nan 8.250 nan 0.000 0.446 103 N N 0.339 119.040 118.700 0.002 0.000 2.220 103 N HA -0.049 4.690 4.740 -0.003 0.000 0.182 103 N C 1.245 176.735 175.510 -0.034 0.000 1.023 103 N CA 1.060 54.104 53.050 -0.010 0.000 0.856 103 N CB -0.082 38.395 38.487 -0.016 0.000 0.997 103 N HN 0.246 nan 8.380 nan 0.000 0.429 104 N N 0.232 118.875 118.700 -0.095 0.000 2.588 104 N HA -0.065 4.674 4.740 -0.003 0.000 0.190 104 N C 0.982 176.490 175.510 -0.003 0.000 1.094 104 N CA 0.387 53.310 53.050 -0.211 0.000 0.921 104 N CB 0.128 38.286 38.487 -0.549 0.000 0.959 104 N HN 0.247 nan 8.380 nan 0.000 0.448 105 L N -0.549 120.700 121.223 0.043 0.000 2.357 105 L HA 0.098 4.436 4.340 -0.003 0.000 0.211 105 L C 1.544 178.449 176.870 0.059 0.000 1.075 105 L CA 0.417 55.308 54.840 0.084 0.000 0.830 105 L CB 0.149 42.245 42.059 0.061 0.000 0.996 105 L HN 0.191 nan 8.230 nan 0.000 0.467 106 L N -0.689 120.558 121.223 0.040 0.000 2.408 106 L HA 0.085 4.424 4.340 -0.003 0.000 0.215 106 L C 1.675 178.568 176.870 0.038 0.000 1.081 106 L CA 0.250 55.112 54.840 0.036 0.000 0.840 106 L CB -0.022 42.055 42.059 0.029 0.000 1.002 106 L HN 0.251 nan 8.230 nan 0.000 0.468 107 N N -0.678 118.041 118.700 0.032 0.000 2.368 107 N HA -0.002 4.736 4.740 -0.003 0.000 0.178 107 N C 1.255 176.793 175.510 0.047 0.000 1.076 107 N CA 0.609 53.678 53.050 0.032 0.000 0.889 107 N CB 0.541 39.036 38.487 0.015 0.000 1.040 107 N HN 0.338 nan 8.380 nan 0.000 0.463 108 E N -0.296 119.941 120.200 0.061 0.000 2.391 108 E HA 0.086 4.435 4.350 -0.003 0.000 0.206 108 E C 0.318 176.994 176.600 0.126 0.000 0.851 108 E CA 0.248 56.708 56.400 0.099 0.000 1.059 108 E CB 0.619 30.385 29.700 0.109 0.000 1.065 108 E HN 0.133 nan 8.360 nan 0.000 0.512 109 D N 0.942 121.414 120.400 0.119 0.000 2.566 109 D HA 0.023 4.661 4.640 -0.003 0.000 0.253 109 D C 1.975 178.309 176.300 0.057 0.000 0.992 109 D CA 0.162 54.208 54.000 0.076 0.000 0.940 109 D CB 0.178 41.017 40.800 0.064 0.000 1.095 109 D HN 0.005 nan 8.370 nan 0.000 0.480 110 L N 1.259 122.515 121.223 0.056 0.000 2.191 110 L HA -0.123 4.215 4.340 -0.003 0.000 0.212 110 L C 1.936 178.851 176.870 0.075 0.000 1.103 110 L CA 1.293 56.164 54.840 0.051 0.000 0.769 110 L CB 0.175 42.258 42.059 0.041 0.000 0.908 110 L HN -0.116 nan 8.230 nan 0.000 0.438 111 E N -0.082 120.167 120.200 0.083 0.000 2.112 111 E HA -0.214 4.134 4.350 -0.003 0.000 0.190 111 E C 1.966 178.645 176.600 0.132 0.000 0.979 111 E CA 0.691 57.147 56.400 0.094 0.000 0.814 111 E CB 0.048 29.795 29.700 0.079 0.000 0.762 111 E HN 0.460 nan 8.360 nan 0.000 0.460 112 K N 0.845 121.335 120.400 0.151 0.000 2.032 112 K HA -0.122 4.197 4.320 -0.003 0.000 0.209 112 K C 2.046 178.863 176.600 0.362 0.000 1.048 112 K CA 1.269 57.694 56.287 0.230 0.000 0.927 112 K CB 0.029 32.649 32.500 0.200 0.000 0.712 112 K HN -0.093 nan 8.250 nan 0.000 0.441 113 V N 1.225 121.324 119.914 0.309 0.000 2.427 113 V HA -0.202 3.917 4.120 -0.003 0.000 0.248 113 V C 2.326 178.582 176.094 0.269 0.000 1.051 113 V CA 1.778 64.293 62.300 0.358 0.000 1.048 113 V CB -0.387 31.541 31.823 0.174 0.000 0.666 113 V HN 0.379 nan 8.190 nan 0.000 0.456 114 K N 0.149 120.654 120.400 0.176 0.000 2.057 114 K HA -0.194 4.125 4.320 -0.003 0.000 0.207 114 K C 2.024 178.707 176.600 0.138 0.000 1.049 114 K CA 1.745 58.111 56.287 0.131 0.000 0.931 114 K CB -0.083 32.474 32.500 0.095 0.000 0.714 114 K HN 0.448 nan 8.250 nan 0.000 0.440 115 N N -0.255 118.533 118.700 0.147 0.000 2.173 115 N HA -0.151 4.587 4.740 -0.003 0.000 0.184 115 N C 1.347 176.907 175.510 0.083 0.000 1.025 115 N CA 1.069 54.183 53.050 0.107 0.000 0.852 115 N CB -0.531 38.016 38.487 0.099 0.000 0.998 115 N HN 0.314 nan 8.380 nan 0.000 0.427 116 W N 2.595 123.829 121.300 -0.111 0.000 2.317 116 W HA -0.225 4.434 4.660 -0.003 0.000 0.318 116 W C 2.620 179.055 176.519 -0.139 0.000 1.227 116 W CA 2.035 59.198 57.345 -0.302 0.000 1.269 116 W CB -0.395 28.536 29.460 -0.881 0.000 1.155 116 W HN 0.160 nan 8.180 nan 0.000 0.484 117 Q N 0.684 120.717 119.800 0.388 0.000 2.045 117 Q HA -0.360 3.978 4.340 -0.003 0.000 0.206 117 Q C 2.233 178.307 176.000 0.123 0.000 0.991 117 Q CA 2.381 58.354 55.803 0.283 0.000 0.851 117 Q CB -0.464 28.382 28.738 0.179 0.000 0.911 117 Q HN 0.080 nan 8.270 nan 0.000 0.418 118 K N 0.626 121.081 120.400 0.091 0.000 2.059 118 K HA -0.207 4.112 4.320 -0.003 0.000 0.212 118 K C 1.372 177.969 176.600 -0.005 0.000 1.050 118 K CA 2.360 58.691 56.287 0.073 0.000 0.927 118 K CB -0.259 32.282 32.500 0.068 0.000 0.714 118 K HN 0.344 nan 8.250 nan 0.000 0.447 119 D N -1.363 118.964 120.400 -0.121 0.000 2.271 119 D HA 0.111 4.750 4.640 -0.003 0.000 0.206 119 D C 1.496 177.545 176.300 -0.418 0.000 0.967 119 D CA 1.065 54.966 54.000 -0.164 0.000 0.867 119 D CB 0.099 40.803 40.800 -0.159 0.000 0.960 119 D HN 0.314 nan 8.370 nan 0.000 0.509 120 A N -0.360 122.097 122.820 -0.604 0.000 1.975 120 A HA -0.002 4.317 4.320 -0.003 0.000 0.215 120 A C 0.265 177.454 177.584 -0.657 0.000 1.170 120 A CA 0.564 52.135 52.037 -0.777 0.000 0.656 120 A CB -0.214 17.878 19.000 -1.513 0.000 0.821 120 A HN 0.181 nan 8.150 nan 0.000 0.449 121 Y N 0.276 120.313 120.300 -0.439 0.000 2.341 121 Y HA 0.492 5.040 4.550 -0.003 0.000 0.338 121 Y C -0.349 175.402 175.900 -0.249 0.000 0.965 121 Y CA -0.942 57.022 58.100 -0.227 0.000 1.108 121 Y CB 1.177 39.609 38.460 -0.047 0.000 1.180 121 Y HN 0.217 nan 8.280 nan 0.000 0.458 122 H N 3.065 122.300 119.070 0.275 0.000 2.551 122 H HA 0.245 4.800 4.556 -0.003 0.000 0.321 122 H C -0.466 174.955 175.328 0.154 0.000 1.028 122 H CA -0.940 55.203 56.048 0.159 0.000 1.215 122 H CB 1.715 31.509 29.762 0.053 0.000 1.414 122 H HN 0.581 nan 8.280 nan 0.000 0.480 123 K N 2.343 122.829 120.400 0.144 0.000 2.168 123 K HA 0.114 4.432 4.320 -0.003 0.000 0.258 123 K C -0.203 176.368 176.600 -0.049 0.000 1.010 123 K CA -0.442 55.772 56.287 -0.121 0.000 0.929 123 K CB 0.924 33.282 32.500 -0.236 0.000 0.998 123 K HN 0.616 nan 8.250 nan 0.000 0.479 124 Q N 3.427 123.163 119.800 -0.107 0.000 2.296 124 Q HA 0.133 4.472 4.340 -0.003 0.000 0.257 124 Q C 1.275 177.232 176.000 -0.073 0.000 0.942 124 Q CA -0.420 55.348 55.803 -0.058 0.000 0.939 124 Q CB 0.995 29.703 28.738 -0.051 0.000 1.198 124 Q HN 0.584 nan 8.270 nan 0.000 0.429 125 I N 1.740 122.283 120.570 -0.045 0.000 2.367 125 I HA -0.366 3.802 4.170 -0.003 0.000 0.256 125 I C 1.658 177.747 176.117 -0.047 0.000 1.132 125 I CA 1.621 62.897 61.300 -0.041 0.000 1.397 125 I CB -0.649 37.336 38.000 -0.026 0.000 1.074 125 I HN 0.791 nan 8.210 nan 0.000 0.435 126 M N -0.260 119.312 119.600 -0.047 0.000 2.248 126 M HA 0.163 4.641 4.480 -0.003 0.000 0.265 126 M C 1.069 177.334 176.300 -0.059 0.000 1.079 126 M CA 0.906 56.180 55.300 -0.043 0.000 1.150 126 M CB -0.306 32.275 32.600 -0.032 0.000 1.366 126 M HN 0.362 nan 8.290 nan 0.000 0.433 127 G N -1.646 107.104 108.800 -0.083 0.000 2.340 127 G HA2 0.425 4.384 3.960 -0.003 0.000 0.298 127 G HA3 0.425 4.384 3.960 -0.003 0.000 0.298 127 G C -0.310 174.493 174.900 -0.162 0.000 1.498 127 G CA -0.190 44.840 45.100 -0.118 0.000 0.847 127 G HN 0.587 nan 8.290 nan 0.000 0.594 128 G N -1.141 107.512 108.800 -0.244 0.000 2.692 128 G HA2 0.193 4.152 3.960 -0.003 0.000 0.248 128 G HA3 0.193 4.152 3.960 -0.003 0.000 0.248 128 G C -0.308 174.299 174.900 -0.489 0.000 1.340 128 G CA 0.268 45.198 45.100 -0.283 0.000 0.896 128 G HN 1.425 nan 8.290 nan 0.000 0.570 129 F N 0.253 120.203 119.950 -0.000 0.000 2.458 129 F HA 0.600 5.125 4.527 -0.003 0.000 0.330 129 F C 1.503 177.300 175.800 -0.005 0.000 1.082 129 F CA -0.403 57.603 58.000 0.009 0.000 0.995 129 F CB 1.954 40.985 39.000 0.051 0.000 1.170 129 F HN 0.581 nan 8.300 nan 0.000 0.478 130 K N 0.860 121.356 120.400 0.160 0.000 2.209 130 K HA -0.168 4.150 4.320 -0.003 0.000 0.204 130 K C 0.981 177.588 176.600 0.011 0.000 1.048 130 K CA 1.740 58.068 56.287 0.070 0.000 0.940 130 K CB 0.186 32.730 32.500 0.074 0.000 0.729 130 K HN 0.706 nan 8.250 nan 0.000 0.451 131 E N -0.618 119.577 120.200 -0.008 0.000 2.112 131 E HA -0.049 4.299 4.350 -0.003 0.000 0.190 131 E C 1.835 178.350 176.600 -0.141 0.000 0.979 131 E CA 1.248 57.513 56.400 -0.225 0.000 0.814 131 E CB -0.117 29.261 29.700 -0.537 0.000 0.762 131 E HN 0.189 nan 8.360 nan 0.000 0.460 132 T N 0.902 115.472 114.554 0.027 0.000 2.737 132 T HA -0.096 4.253 4.350 -0.003 0.000 0.265 132 T C 1.704 176.448 174.700 0.073 0.000 1.038 132 T CA 0.885 63.036 62.100 0.084 0.000 1.144 132 T CB -0.037 68.947 68.868 0.194 0.000 0.866 132 T HN -0.078 nan 8.240 nan 0.000 0.434 133 K N 1.523 121.962 120.400 0.064 0.000 2.001 133 K HA -0.121 4.197 4.320 -0.003 0.000 0.214 133 K C 2.264 178.869 176.600 0.009 0.000 1.050 133 K CA 1.641 57.955 56.287 0.044 0.000 0.934 133 K CB -0.576 31.941 32.500 0.028 0.000 0.718 133 K HN 0.475 nan 8.250 nan 0.000 0.443 134 E N -0.296 119.882 120.200 -0.036 0.000 2.114 134 E HA -0.226 4.122 4.350 -0.003 0.000 0.199 134 E C 1.875 178.408 176.600 -0.111 0.000 1.008 134 E CA 1.468 57.820 56.400 -0.079 0.000 0.810 134 E CB -0.110 29.520 29.700 -0.117 0.000 0.739 134 E HN 0.390 nan 8.360 nan 0.000 0.456 135 A N 1.123 123.881 122.820 -0.103 0.000 1.872 135 A HA -0.191 4.127 4.320 -0.003 0.000 0.214 135 A C 2.055 179.625 177.584 -0.023 0.000 1.187 135 A CA 1.511 53.456 52.037 -0.153 0.000 0.614 135 A CB -0.373 18.591 19.000 -0.060 0.000 0.826 135 A HN 0.185 nan 8.150 nan 0.000 0.442 136 E N 0.747 121.032 120.200 0.142 0.000 2.097 136 E HA -0.231 4.117 4.350 -0.003 0.000 0.196 136 E C 1.264 177.936 176.600 0.120 0.000 1.000 136 E CA 1.969 58.524 56.400 0.258 0.000 0.804 136 E CB -0.298 29.536 29.700 0.224 0.000 0.740 136 E HN 0.513 nan 8.360 nan 0.000 0.454 137 D N -0.795 119.624 120.400 0.032 0.000 2.123 137 D HA -0.033 4.605 4.640 -0.003 0.000 0.200 137 D C 1.836 178.104 176.300 -0.053 0.000 0.976 137 D CA 1.488 55.488 54.000 -0.001 0.000 0.831 137 D CB -0.708 40.084 40.800 -0.013 0.000 0.974 137 D HN 0.375 nan 8.370 nan 0.000 0.469 138 G N -0.546 108.177 108.800 -0.128 0.000 2.408 138 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.217 138 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.217 138 G C 1.577 176.352 174.900 -0.208 0.000 1.150 138 G CA 0.037 45.025 45.100 -0.186 0.000 0.776 138 G HN 0.229 nan 8.290 nan 0.000 0.542 139 F N 0.407 120.214 119.950 -0.239 0.000 2.102 139 F HA 0.007 4.532 4.527 -0.003 0.000 0.298 139 F C 2.886 178.397 175.800 -0.483 0.000 1.105 139 F CA 1.286 58.992 58.000 -0.491 0.000 1.239 139 F CB -0.016 38.323 39.000 -1.101 0.000 0.991 139 F HN 0.002 nan 8.300 nan 0.000 0.474 140 R N 0.909 121.289 120.500 -0.200 0.000 2.096 140 R HA -0.210 4.129 4.340 -0.003 0.000 0.235 140 R C 2.201 178.510 176.300 0.015 0.000 1.127 140 R CA 1.742 57.809 56.100 -0.055 0.000 0.968 140 R CB -0.201 30.129 30.300 0.050 0.000 0.861 140 R HN 0.188 nan 8.270 nan 0.000 0.440 141 K N -0.182 120.221 120.400 0.004 0.000 2.062 141 K HA -0.041 4.278 4.320 -0.003 0.000 0.205 141 K C 1.902 178.538 176.600 0.061 0.000 1.051 141 K CA 1.250 57.553 56.287 0.027 0.000 0.941 141 K CB -0.148 32.355 32.500 0.007 0.000 0.719 141 K HN 0.206 nan 8.250 nan 0.000 0.440 142 A N 0.737 123.595 122.820 0.063 0.000 1.978 142 A HA -0.231 4.087 4.320 -0.003 0.000 0.220 142 A C 1.978 179.712 177.584 0.251 0.000 1.170 142 A CA 1.746 53.868 52.037 0.142 0.000 0.636 142 A CB -0.450 18.636 19.000 0.143 0.000 0.810 142 A HN 0.551 nan 8.150 nan 0.000 0.448 143 Q N -1.215 118.707 119.800 0.205 0.000 2.356 143 Q HA 0.069 4.407 4.340 -0.003 0.000 0.205 143 Q C 1.827 177.923 176.000 0.159 0.000 0.901 143 Q CA 0.120 56.070 55.803 0.246 0.000 0.938 143 Q CB 0.068 28.944 28.738 0.229 0.000 1.081 143 Q HN 0.662 nan 8.270 nan 0.000 0.517 144 K N 0.740 121.213 120.400 0.120 0.000 2.000 144 K HA -0.176 4.142 4.320 -0.003 0.000 0.218 144 K C -0.932 175.709 176.600 0.068 0.000 1.053 144 K CA 1.884 58.220 56.287 0.082 0.000 0.946 144 K CB -0.584 31.955 32.500 0.065 0.000 0.723 144 K HN 0.186 nan 8.250 nan 0.000 0.446 145 P HA -0.196 nan 4.420 nan 0.000 0.215 145 P C 1.079 178.399 177.300 0.034 0.000 1.157 145 P CA 0.963 64.099 63.100 0.059 0.000 0.863 145 P CB -0.325 31.429 31.700 0.090 0.000 0.787 146 W N 1.142 122.337 121.300 -0.175 0.000 2.325 146 W HA -0.228 4.430 4.660 -0.003 0.000 0.299 146 W C 1.905 178.279 176.519 -0.242 0.000 1.215 146 W CA 1.956 59.100 57.345 -0.336 0.000 1.244 146 W CB -0.597 28.320 29.460 -0.905 0.000 1.140 146 W HN -0.081 nan 8.180 nan 0.000 0.523 147 A N 0.502 123.279 122.820 -0.070 0.000 1.898 147 A HA -0.216 4.102 4.320 -0.003 0.000 0.216 147 A C 2.050 179.548 177.584 -0.143 0.000 1.181 147 A CA 1.859 53.839 52.037 -0.094 0.000 0.620 147 A CB -0.885 18.134 19.000 0.031 0.000 0.819 147 A HN 0.344 nan 8.150 nan 0.000 0.442 148 K N -0.279 120.060 120.400 -0.102 0.000 1.978 148 K HA -0.222 4.096 4.320 -0.003 0.000 0.214 148 K C 2.073 178.581 176.600 -0.154 0.000 1.049 148 K CA 1.915 58.145 56.287 -0.094 0.000 0.939 148 K CB -0.200 32.268 32.500 -0.053 0.000 0.721 148 K HN 0.211 nan 8.250 nan 0.000 0.441 149 K N 0.336 120.613 120.400 -0.206 0.000 2.074 149 K HA -0.162 4.156 4.320 -0.003 0.000 0.209 149 K C 1.965 178.365 176.600 -0.333 0.000 1.048 149 K CA 1.849 57.979 56.287 -0.261 0.000 0.926 149 K CB -0.209 32.103 32.500 -0.314 0.000 0.713 149 K HN 0.119 nan 8.250 nan 0.000 0.444 150 M N 0.922 120.239 119.600 -0.471 0.000 2.358 150 M HA -0.150 4.329 4.480 -0.003 0.000 0.264 150 M C 1.531 177.695 176.300 -0.226 0.000 1.064 150 M CA 1.517 56.552 55.300 -0.442 0.000 1.093 150 M CB -0.081 32.197 32.600 -0.536 0.000 1.401 150 M HN 0.171 nan 8.290 nan 0.000 0.440 151 K N -1.390 118.909 120.400 -0.169 0.000 2.202 151 K HA 0.006 4.325 4.320 -0.003 0.000 0.201 151 K C 1.498 178.048 176.600 -0.084 0.000 1.051 151 K CA 0.957 57.184 56.287 -0.100 0.000 0.977 151 K CB -0.466 31.991 32.500 -0.071 0.000 0.792 151 K HN 0.270 nan 8.250 nan 0.000 0.469 152 E N 0.943 121.084 120.200 -0.097 0.000 2.333 152 E HA -0.128 4.220 4.350 -0.003 0.000 0.198 152 E C 1.794 178.357 176.600 -0.063 0.000 1.007 152 E CA 0.805 57.161 56.400 -0.073 0.000 0.845 152 E CB -0.017 29.635 29.700 -0.081 0.000 0.766 152 E HN 0.361 nan 8.360 nan 0.000 0.507 153 L N 0.252 121.421 121.223 -0.090 0.000 2.416 153 L HA -0.001 4.338 4.340 -0.003 0.000 0.216 153 L C 2.162 179.029 176.870 -0.006 0.000 1.098 153 L CA 0.554 55.363 54.840 -0.050 0.000 0.840 153 L CB 0.280 42.266 42.059 -0.122 0.000 0.981 153 L HN -0.082 nan 8.230 nan 0.000 0.462 154 E N 0.731 120.906 120.200 -0.042 0.000 2.031 154 E HA -0.190 4.159 4.350 -0.003 0.000 0.193 154 E C 2.065 178.646 176.600 -0.031 0.000 0.994 154 E CA 1.845 58.224 56.400 -0.036 0.000 0.800 154 E CB -0.280 29.396 29.700 -0.041 0.000 0.752 154 E HN 0.516 nan 8.360 nan 0.000 0.447 155 A N 1.143 123.949 122.820 -0.024 0.000 1.841 155 A HA -0.091 4.227 4.320 -0.003 0.000 0.216 155 A C 2.483 180.062 177.584 -0.008 0.000 1.199 155 A CA 2.584 54.611 52.037 -0.016 0.000 0.621 155 A CB -1.424 17.569 19.000 -0.011 0.000 0.835 155 A HN 0.421 nan 8.150 nan 0.000 0.445 156 A N -1.118 121.716 122.820 0.024 0.000 2.186 156 A HA -0.151 4.168 4.320 -0.003 0.000 0.219 156 A C 2.038 179.633 177.584 0.018 0.000 1.159 156 A CA 1.966 54.045 52.037 0.071 0.000 0.680 156 A CB -0.394 18.680 19.000 0.123 0.000 0.787 156 A HN 0.585 nan 8.150 nan 0.000 0.467 157 K N -0.716 119.622 120.400 -0.102 0.000 2.141 157 K HA 0.002 4.321 4.320 -0.003 0.000 0.202 157 K C 2.017 178.433 176.600 -0.307 0.000 1.045 157 K CA 0.970 56.968 56.287 -0.482 0.000 0.971 157 K CB -0.081 32.200 32.500 -0.365 0.000 0.795 157 K HN 0.273 nan 8.250 nan 0.000 0.459 158 K N 0.923 121.238 120.400 -0.142 0.000 1.991 158 K HA -0.079 4.239 4.320 -0.003 0.000 0.212 158 K C 1.855 178.443 176.600 -0.021 0.000 1.049 158 K CA 1.732 57.983 56.287 -0.059 0.000 0.932 158 K CB -0.373 32.108 32.500 -0.032 0.000 0.717 158 K HN 0.218 nan 8.250 nan 0.000 0.441 159 A N -0.504 122.310 122.820 -0.010 0.000 2.084 159 A HA -0.215 4.103 4.320 -0.003 0.000 0.221 159 A C 2.090 179.696 177.584 0.036 0.000 1.161 159 A CA 1.747 53.791 52.037 0.012 0.000 0.653 159 A CB -0.751 18.263 19.000 0.024 0.000 0.802 159 A HN 0.617 nan 8.150 nan 0.000 0.457 160 Y N -1.431 118.804 120.300 -0.108 0.000 2.262 160 Y HA -0.033 4.516 4.550 -0.003 0.000 0.295 160 Y C 2.353 178.254 175.900 0.002 0.000 1.121 160 Y CA 1.652 59.693 58.100 -0.099 0.000 1.144 160 Y CB -0.143 38.158 38.460 -0.265 0.000 1.043 160 Y HN 0.372 nan 8.280 nan 0.000 0.528 161 H N -0.051 118.874 119.070 -0.242 0.000 2.518 161 H HA -0.096 4.459 4.556 -0.003 0.000 0.289 161 H C 1.788 176.978 175.328 -0.230 0.000 1.051 161 H CA 1.414 57.297 56.048 -0.275 0.000 1.280 161 H CB -0.111 29.581 29.762 -0.118 0.000 1.380 161 H HN 0.395 nan 8.280 nan 0.000 0.566 162 L N -0.449 120.739 121.223 -0.057 0.000 2.202 162 L HA 0.183 4.522 4.340 -0.003 0.000 0.205 162 L C 2.249 179.056 176.870 -0.105 0.000 1.083 162 L CA 1.231 56.032 54.840 -0.066 0.000 0.790 162 L CB -0.480 41.559 42.059 -0.033 0.000 0.942 162 L HN 0.148 nan 8.230 nan 0.000 0.452 163 A N -1.948 120.791 122.820 -0.134 0.000 2.119 163 A HA -0.130 4.189 4.320 -0.003 0.000 0.217 163 A C 2.296 179.761 177.584 -0.197 0.000 1.153 163 A CA 1.290 53.248 52.037 -0.132 0.000 0.692 163 A CB -1.160 17.789 19.000 -0.086 0.000 0.799 163 A HN 0.563 nan 8.150 nan 0.000 0.458 164 C N -0.523 118.582 119.300 -0.325 0.000 2.518 164 C HA 0.013 4.471 4.460 -0.003 0.000 0.279 164 C C 2.618 177.487 174.990 -0.201 0.000 1.279 164 C CA 1.262 60.083 59.018 -0.328 0.000 1.703 164 C CB -0.450 26.990 27.740 -0.500 0.000 2.072 164 C HN 0.661 nan 8.230 nan 0.000 0.487 165 K N 0.702 120.991 120.400 -0.185 0.000 2.504 165 K HA -0.072 4.246 4.320 -0.003 0.000 0.195 165 K C 1.307 177.852 176.600 -0.092 0.000 1.036 165 K CA 1.280 57.490 56.287 -0.128 0.000 0.984 165 K CB -0.106 32.322 32.500 -0.120 0.000 0.788 165 K HN 0.449 nan 8.250 nan 0.000 0.488 166 E N 0.529 120.674 120.200 -0.091 0.000 2.251 166 E HA -0.074 4.275 4.350 -0.003 0.000 0.194 166 E C 1.588 178.153 176.600 -0.058 0.000 0.964 166 E CA 0.366 56.727 56.400 -0.065 0.000 0.868 166 E CB 0.170 29.836 29.700 -0.056 0.000 0.828 166 E HN 0.392 nan 8.360 nan 0.000 0.481 167 E N 1.255 121.413 120.200 -0.070 0.000 2.285 167 E HA -0.100 4.248 4.350 -0.003 0.000 0.194 167 E C 0.658 177.228 176.600 -0.050 0.000 0.997 167 E CA 0.606 56.973 56.400 -0.054 0.000 0.845 167 E CB 0.303 29.969 29.700 -0.057 0.000 0.782 167 E HN -0.103 nan 8.360 nan 0.000 0.491 168 K N 0.985 121.348 120.400 -0.061 0.000 2.520 168 K HA 0.089 4.408 4.320 -0.003 0.000 0.205 168 K C 1.274 177.848 176.600 -0.044 0.000 1.035 168 K CA -0.101 56.155 56.287 -0.052 0.000 1.188 168 K CB 0.537 33.000 32.500 -0.063 0.000 0.894 168 K HN 0.214 nan 8.250 nan 0.000 0.497 169 L N -0.448 120.751 121.223 -0.041 0.000 2.519 169 L HA 0.256 4.595 4.340 -0.003 0.000 0.194 169 L C 1.336 178.190 176.870 -0.026 0.000 1.072 169 L CA 0.901 55.721 54.840 -0.034 0.000 0.845 169 L CB -0.654 41.384 42.059 -0.035 0.000 1.138 169 L HN -0.011 nan 8.230 nan 0.000 0.487 170 A N 0.487 123.291 122.820 -0.026 0.000 2.263 170 A HA 0.094 4.412 4.320 -0.003 0.000 0.205 170 A C 1.005 178.578 177.584 -0.018 0.000 1.226 170 A CA 0.382 52.407 52.037 -0.020 0.000 0.810 170 A CB -0.493 18.495 19.000 -0.019 0.000 0.784 170 A HN 0.475 nan 8.150 nan 0.000 0.486 197 K N 0.540 120.939 120.400 -0.002 0.000 2.360 197 K HA -0.021 4.298 4.320 -0.003 0.000 0.201 197 K C 1.731 178.330 176.600 -0.002 0.000 1.046 197 K CA 0.892 57.179 56.287 -0.001 0.000 0.940 197 K CB -0.140 32.359 32.500 -0.001 0.000 0.748 197 K HN 0.198 nan 8.250 nan 0.000 0.465 198 C N 1.279 120.575 119.300 -0.007 0.000 2.457 198 C HA -0.006 4.453 4.460 -0.003 0.000 0.278 198 C C 2.324 177.308 174.990 -0.011 0.000 1.309 198 C CA 0.603 59.614 59.018 -0.013 0.000 1.735 198 C CB -0.347 27.381 27.740 -0.020 0.000 1.992 198 C HN 0.392 nan 8.230 nan 0.000 0.493 199 K N 0.142 120.539 120.400 -0.005 0.000 2.217 199 K HA -0.161 4.157 4.320 -0.003 0.000 0.202 199 K C 2.136 178.745 176.600 0.014 0.000 1.051 199 K CA 1.071 57.360 56.287 0.002 0.000 0.952 199 K CB -0.229 32.273 32.500 0.004 0.000 0.736 199 K HN 0.639 nan 8.250 nan 0.000 0.453 200 Q N 1.204 121.011 119.800 0.013 0.000 2.083 200 Q HA -0.163 4.176 4.340 -0.003 0.000 0.198 200 Q C 0.881 176.896 176.000 0.026 0.000 0.969 200 Q CA 1.811 57.625 55.803 0.019 0.000 0.838 200 Q CB 0.122 28.868 28.738 0.014 0.000 0.900 200 Q HN 0.117 nan 8.270 nan 0.000 0.436 201 D N -0.246 120.165 120.400 0.018 0.000 2.310 201 D HA -0.104 4.535 4.640 -0.003 0.000 0.212 201 D C 1.588 177.912 176.300 0.040 0.000 0.965 201 D CA 0.537 54.551 54.000 0.023 0.000 0.879 201 D CB 0.222 41.027 40.800 0.008 0.000 0.921 201 D HN 0.128 nan 8.370 nan 0.000 0.510 202 V N 0.806 120.742 119.914 0.037 0.000 2.951 202 V HA -0.129 3.989 4.120 -0.003 0.000 0.255 202 V C 2.221 178.403 176.094 0.147 0.000 1.088 202 V CA 1.266 63.605 62.300 0.066 0.000 1.109 202 V CB -0.132 31.697 31.823 0.010 0.000 0.724 202 V HN 0.292 nan 8.190 nan 0.000 0.471 203 Q N -0.467 119.392 119.800 0.098 0.000 2.245 203 Q HA -0.179 4.159 4.340 -0.003 0.000 0.201 203 Q C 1.917 177.971 176.000 0.090 0.000 0.955 203 Q CA 1.350 57.210 55.803 0.095 0.000 0.870 203 Q CB -0.202 28.572 28.738 0.059 0.000 0.945 203 Q HN 0.527 nan 8.270 nan 0.000 0.461 204 K N 1.036 121.485 120.400 0.082 0.000 2.076 204 K HA -0.040 4.279 4.320 -0.003 0.000 0.204 204 K C 2.378 179.033 176.600 0.092 0.000 1.051 204 K CA 1.803 58.131 56.287 0.068 0.000 0.949 204 K CB -0.144 32.386 32.500 0.050 0.000 0.726 204 K HN 0.424 nan 8.250 nan 0.000 0.443 205 T N -0.598 114.039 114.554 0.138 0.000 2.812 205 T HA -0.215 4.133 4.350 -0.003 0.000 0.264 205 T C 2.143 176.981 174.700 0.229 0.000 1.042 205 T CA 1.106 63.322 62.100 0.193 0.000 1.140 205 T CB -0.282 68.732 68.868 0.244 0.000 0.870 205 T HN 0.220 nan 8.240 nan 0.000 0.445 206 Q N 1.119 121.094 119.800 0.292 0.000 2.096 206 Q HA -0.204 4.134 4.340 -0.003 0.000 0.204 206 Q C 2.376 178.386 176.000 0.016 0.000 0.982 206 Q CA 1.917 57.742 55.803 0.035 0.000 0.850 206 Q CB -0.233 28.617 28.738 0.185 0.000 0.901 206 Q HN 0.777 nan 8.270 nan 0.000 0.422 207 E N -0.211 120.019 120.200 0.051 0.000 2.031 207 E HA -0.226 4.122 4.350 -0.003 0.000 0.193 207 E C 1.810 178.412 176.600 0.004 0.000 0.994 207 E CA 1.346 57.757 56.400 0.018 0.000 0.800 207 E CB 0.138 29.853 29.700 0.025 0.000 0.752 207 E HN 0.098 nan 8.360 nan 0.000 0.447 208 K N 0.022 120.441 120.400 0.032 0.000 1.991 208 K HA -0.186 4.132 4.320 -0.003 0.000 0.212 208 K C 1.900 178.513 176.600 0.021 0.000 1.049 208 K CA 1.716 58.018 56.287 0.025 0.000 0.932 208 K CB -1.053 31.474 32.500 0.044 0.000 0.717 208 K HN 0.311 nan 8.250 nan 0.000 0.441 209 Y N 1.646 121.881 120.300 -0.108 0.000 2.062 209 Y HA -0.370 4.179 4.550 -0.003 0.000 0.276 209 Y C 1.832 177.634 175.900 -0.163 0.000 1.189 209 Y CA 2.070 60.069 58.100 -0.168 0.000 1.130 209 Y CB 0.029 38.302 38.460 -0.313 0.000 0.959 209 Y HN 0.239 nan 8.280 nan 0.000 0.499 210 E N -0.190 119.844 120.200 -0.276 0.000 2.204 210 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 210 E C 2.071 178.535 176.600 -0.227 0.000 0.989 210 E CA 0.954 57.154 56.400 -0.332 0.000 0.824 210 E CB -0.049 29.537 29.700 -0.191 0.000 0.756 210 E HN 0.451 nan 8.360 nan 0.000 0.477 211 K N 0.211 120.524 120.400 -0.146 0.000 2.057 211 K HA -0.106 4.213 4.320 -0.003 0.000 0.206 211 K C 2.002 178.528 176.600 -0.123 0.000 1.050 211 K CA 0.833 57.057 56.287 -0.105 0.000 0.935 211 K CB 0.107 32.570 32.500 -0.062 0.000 0.715 211 K HN -0.037 nan 8.250 nan 0.000 0.439 212 V N 1.484 121.309 119.914 -0.148 0.000 2.358 212 V HA -0.238 3.881 4.120 -0.003 0.000 0.246 212 V C 2.173 178.149 176.094 -0.197 0.000 1.047 212 V CA 1.249 63.458 62.300 -0.152 0.000 1.035 212 V CB -0.361 31.385 31.823 -0.128 0.000 0.658 212 V HN 0.333 nan 8.190 nan 0.000 0.452 213 L N -0.019 121.032 121.223 -0.288 0.000 2.043 213 L HA -0.226 4.112 4.340 -0.003 0.000 0.212 213 L C 2.542 179.316 176.870 -0.159 0.000 1.075 213 L CA 2.083 56.764 54.840 -0.265 0.000 0.752 213 L CB -1.192 40.648 42.059 -0.365 0.000 0.891 213 L HN 0.502 nan 8.230 nan 0.000 0.432 214 E N -0.427 119.688 120.200 -0.141 0.000 2.051 214 E HA -0.224 4.125 4.350 -0.003 0.000 0.192 214 E C 1.716 178.280 176.600 -0.060 0.000 0.991 214 E CA 1.349 57.697 56.400 -0.087 0.000 0.799 214 E CB 0.060 29.715 29.700 -0.075 0.000 0.748 214 E HN 0.509 nan 8.360 nan 0.000 0.449 215 D N 0.273 120.631 120.400 -0.070 0.000 2.095 215 D HA -0.180 4.458 4.640 -0.003 0.000 0.192 215 D C 2.240 178.524 176.300 -0.026 0.000 0.990 215 D CA 1.819 55.791 54.000 -0.047 0.000 0.836 215 D CB -0.894 39.867 40.800 -0.064 0.000 0.979 215 D HN 0.212 nan 8.370 nan 0.000 0.447 216 V N -0.076 119.793 119.914 -0.074 0.000 2.439 216 V HA -0.202 3.916 4.120 -0.003 0.000 0.253 216 V C 2.119 178.284 176.094 0.117 0.000 1.074 216 V CA 2.560 64.828 62.300 -0.053 0.000 1.076 216 V CB -1.410 30.276 31.823 -0.228 0.000 0.664 216 V HN 0.182 nan 8.190 nan 0.000 0.461 217 G N 0.281 109.110 108.800 0.047 0.000 2.414 217 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.215 217 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.215 217 G C 1.614 176.556 174.900 0.070 0.000 1.188 217 G CA 0.939 46.075 45.100 0.061 0.000 0.783 217 G HN 0.584 nan 8.290 nan 0.000 0.537 218 K N -0.196 120.232 120.400 0.047 0.000 2.057 218 K HA -0.074 4.244 4.320 -0.003 0.000 0.206 218 K C 2.705 179.353 176.600 0.080 0.000 1.050 218 K CA 1.524 57.838 56.287 0.045 0.000 0.935 218 K CB -0.380 32.134 32.500 0.023 0.000 0.715 218 K HN 0.374 nan 8.250 nan 0.000 0.439 219 T N -0.364 114.262 114.554 0.120 0.000 3.055 219 T HA -0.080 4.268 4.350 -0.003 0.000 0.265 219 T C 1.968 176.827 174.700 0.264 0.000 1.111 219 T CA 1.425 63.633 62.100 0.180 0.000 1.118 219 T CB -0.238 68.745 68.868 0.191 0.000 0.909 219 T HN 0.066 nan 8.240 nan 0.000 0.501 220 T N 2.034 116.758 114.554 0.284 0.000 2.759 220 T HA 0.004 4.352 4.350 -0.003 0.000 0.269 220 T C -0.831 173.887 174.700 0.031 0.000 1.042 220 T CA 1.378 63.616 62.100 0.231 0.000 1.140 220 T CB -0.875 68.120 68.868 0.213 0.000 0.864 220 T HN 0.444 nan 8.240 nan 0.000 0.455 221 P HA -0.009 nan 4.420 nan 0.000 0.216 221 P C 1.493 178.793 177.300 0.000 0.000 1.153 221 P CA 0.920 64.004 63.100 -0.028 0.000 0.844 221 P CB -0.019 31.675 31.700 -0.009 0.000 0.787 222 Q N -1.306 118.532 119.800 0.063 0.000 2.124 222 Q HA -0.214 4.124 4.340 -0.003 0.000 0.202 222 Q C 2.081 178.156 176.000 0.125 0.000 0.977 222 Q CA 1.399 57.252 55.803 0.083 0.000 0.850 222 Q CB -1.200 27.598 28.738 0.100 0.000 0.901 222 Q HN 0.163 nan 8.270 nan 0.000 0.429 223 Y N 0.328 120.631 120.300 0.004 0.000 2.097 223 Y HA -0.247 4.301 4.550 -0.003 0.000 0.282 223 Y C 1.755 177.669 175.900 0.023 0.000 1.152 223 Y CA 2.168 60.257 58.100 -0.019 0.000 1.136 223 Y CB -0.455 37.893 38.460 -0.187 0.000 0.975 223 Y HN 0.151 nan 8.280 nan 0.000 0.498 224 M N -0.001 119.421 119.600 -0.297 0.000 2.108 224 M HA -0.223 4.255 4.480 -0.003 0.000 0.261 224 M C 2.272 178.581 176.300 0.014 0.000 1.066 224 M CA 2.229 57.365 55.300 -0.274 0.000 1.107 224 M CB -0.611 31.693 32.600 -0.492 0.000 1.356 224 M HN 0.394 nan 8.290 nan 0.000 0.406 225 E N 1.057 121.258 120.200 0.002 0.000 2.058 225 E HA -0.208 4.140 4.350 -0.003 0.000 0.194 225 E C 1.576 178.220 176.600 0.073 0.000 0.997 225 E CA 1.723 58.149 56.400 0.044 0.000 0.801 225 E CB -0.037 29.683 29.700 0.033 0.000 0.746 225 E HN 0.567 nan 8.360 nan 0.000 0.450 226 N N -0.572 118.176 118.700 0.080 0.000 2.043 226 N HA -0.179 4.559 4.740 -0.003 0.000 0.193 226 N C 1.917 177.498 175.510 0.118 0.000 1.037 226 N CA 1.579 54.688 53.050 0.097 0.000 0.851 226 N CB -0.073 38.497 38.487 0.139 0.000 1.027 226 N HN 0.219 nan 8.380 nan 0.000 0.422 227 M N 0.584 120.269 119.600 0.141 0.000 2.175 227 M HA -0.102 4.377 4.480 -0.003 0.000 0.264 227 M C 1.980 178.466 176.300 0.311 0.000 1.063 227 M CA 1.207 56.657 55.300 0.249 0.000 1.119 227 M CB -0.913 31.744 32.600 0.096 0.000 1.377 227 M HN 0.091 nan 8.290 nan 0.000 0.415 228 E N 0.709 121.046 120.200 0.229 0.000 2.130 228 E HA -0.236 4.112 4.350 -0.003 0.000 0.196 228 E C 2.002 178.714 176.600 0.187 0.000 0.998 228 E CA 1.585 58.103 56.400 0.197 0.000 0.806 228 E CB -0.143 29.649 29.700 0.153 0.000 0.738 228 E HN 0.527 nan 8.360 nan 0.000 0.459 229 Q N -0.734 119.141 119.800 0.125 0.000 2.083 229 Q HA -0.103 4.235 4.340 -0.003 0.000 0.198 229 Q C 2.050 178.057 176.000 0.012 0.000 0.969 229 Q CA 1.575 57.414 55.803 0.059 0.000 0.838 229 Q CB 0.203 28.960 28.738 0.031 0.000 0.900 229 Q HN 0.255 nan 8.270 nan 0.000 0.436 230 V N 0.451 120.347 119.914 -0.030 0.000 2.323 230 V HA -0.214 3.905 4.120 -0.003 0.000 0.244 230 V C 1.980 177.973 176.094 -0.168 0.000 1.041 230 V CA 1.730 63.867 62.300 -0.272 0.000 1.025 230 V CB -0.825 30.562 31.823 -0.727 0.000 0.656 230 V HN 0.401 nan 8.190 nan 0.000 0.451 231 F N 1.762 121.737 119.950 0.042 0.000 2.091 231 F HA -0.285 4.240 4.527 -0.003 0.000 0.299 231 F C 2.478 178.308 175.800 0.050 0.000 1.103 231 F CA 2.357 60.476 58.000 0.198 0.000 1.228 231 F CB -0.086 38.999 39.000 0.142 0.000 0.984 231 F HN 0.225 nan 8.300 nan 0.000 0.477 232 E N 0.037 120.297 120.200 0.100 0.000 2.268 232 E HA -0.225 4.123 4.350 -0.003 0.000 0.195 232 E C 1.927 178.481 176.600 -0.078 0.000 0.995 232 E CA 1.063 57.464 56.400 0.003 0.000 0.836 232 E CB -0.265 29.479 29.700 0.074 0.000 0.763 232 E HN 0.425 nan 8.360 nan 0.000 0.491 233 Q N -0.847 118.897 119.800 -0.093 0.000 2.187 233 Q HA 0.051 4.390 4.340 -0.003 0.000 0.199 233 Q C 1.987 177.925 176.000 -0.102 0.000 0.957 233 Q CA 1.189 56.935 55.803 -0.095 0.000 0.857 233 Q CB -0.479 28.187 28.738 -0.121 0.000 0.929 233 Q HN 0.401 nan 8.270 nan 0.000 0.453 234 C N 0.501 119.702 119.300 -0.164 0.000 2.425 234 C HA -0.103 4.355 4.460 -0.003 0.000 0.277 234 C C 2.409 177.312 174.990 -0.146 0.000 1.280 234 C CA 0.534 59.465 59.018 -0.144 0.000 1.744 234 C CB -0.606 27.032 27.740 -0.171 0.000 1.989 234 C HN 0.523 nan 8.230 nan 0.000 0.491 235 Q N 0.634 120.257 119.800 -0.295 0.000 2.050 235 Q HA -0.196 4.142 4.340 -0.003 0.000 0.202 235 Q C 2.122 178.083 176.000 -0.064 0.000 0.980 235 Q CA 1.478 57.150 55.803 -0.218 0.000 0.840 235 Q CB -0.632 27.965 28.738 -0.235 0.000 0.898 235 Q HN 0.733 nan 8.270 nan 0.000 0.424 236 Q N -0.487 119.293 119.800 -0.033 0.000 2.181 236 Q HA -0.156 4.182 4.340 -0.003 0.000 0.205 236 Q C 1.793 177.834 176.000 0.068 0.000 0.980 236 Q CA 1.298 57.111 55.803 0.015 0.000 0.862 236 Q CB -0.176 28.572 28.738 0.016 0.000 0.905 236 Q HN 0.300 nan 8.270 nan 0.000 0.429 237 F N 0.889 120.796 119.950 -0.071 0.000 2.187 237 F HA -0.119 4.407 4.527 -0.003 0.000 0.295 237 F C 2.257 178.057 175.800 -0.001 0.000 1.091 237 F CA 1.266 59.230 58.000 -0.059 0.000 1.308 237 F CB 0.210 39.145 39.000 -0.110 0.000 1.030 237 F HN -0.038 nan 8.300 nan 0.000 0.487 238 E N 0.870 121.109 120.200 0.065 0.000 2.153 238 E HA -0.282 4.066 4.350 -0.003 0.000 0.194 238 E C 1.999 178.578 176.600 -0.035 0.000 0.988 238 E CA 1.686 58.086 56.400 0.001 0.000 0.811 238 E CB -0.376 29.341 29.700 0.029 0.000 0.746 238 E HN 0.624 nan 8.360 nan 0.000 0.466 239 E N 0.296 120.481 120.200 -0.026 0.000 2.150 239 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 239 E C 1.738 178.329 176.600 -0.014 0.000 0.985 239 E CA 1.123 57.511 56.400 -0.019 0.000 0.814 239 E CB 0.007 29.701 29.700 -0.010 0.000 0.752 239 E HN 0.169 nan 8.360 nan 0.000 0.466 240 K N 0.140 120.525 120.400 -0.025 0.000 2.209 240 K HA -0.144 4.174 4.320 -0.003 0.000 0.204 240 K C 2.335 178.998 176.600 0.105 0.000 1.048 240 K CA 1.104 57.411 56.287 0.033 0.000 0.940 240 K CB -0.061 32.427 32.500 -0.021 0.000 0.729 240 K HN 0.089 nan 8.250 nan 0.000 0.451 241 R N 1.097 121.610 120.500 0.021 0.000 2.057 241 R HA 0.003 4.341 4.340 -0.003 0.000 0.224 241 R C 2.241 178.466 176.300 -0.126 0.000 1.136 241 R CA 0.630 56.692 56.100 -0.062 0.000 0.968 241 R CB -0.182 30.122 30.300 0.007 0.000 0.863 241 R HN 0.052 nan 8.270 nan 0.000 0.433 242 L N 0.712 121.889 121.223 -0.077 0.000 2.013 242 L HA -0.207 4.131 4.340 -0.003 0.000 0.212 242 L C 2.563 179.374 176.870 -0.097 0.000 1.073 242 L CA 1.282 56.070 54.840 -0.088 0.000 0.753 242 L CB -0.638 41.387 42.059 -0.055 0.000 0.890 242 L HN 0.093 nan 8.230 nan 0.000 0.432 243 V N -0.199 119.684 119.914 -0.052 0.000 2.324 243 V HA -0.348 3.771 4.120 -0.003 0.000 0.250 243 V C 2.240 178.299 176.094 -0.058 0.000 1.060 243 V CA 2.303 64.580 62.300 -0.039 0.000 1.042 243 V CB -0.539 31.289 31.823 0.007 0.000 0.650 243 V HN 0.428 nan 8.190 nan 0.000 0.450 244 F N -0.728 119.074 119.950 -0.246 0.000 2.234 244 F HA -0.108 4.417 4.527 -0.003 0.000 0.299 244 F C 2.068 177.638 175.800 -0.383 0.000 1.087 244 F CA 1.330 59.108 58.000 -0.370 0.000 1.340 244 F CB 0.023 38.573 39.000 -0.751 0.000 1.031 244 F HN 0.053 nan 8.300 nan 0.000 0.500 245 L N 0.759 121.684 121.223 -0.496 0.000 2.005 245 L HA -0.222 4.117 4.340 -0.003 0.000 0.207 245 L C 2.581 179.202 176.870 -0.415 0.000 1.072 245 L CA 1.963 56.493 54.840 -0.515 0.000 0.744 245 L CB -0.588 41.295 42.059 -0.293 0.000 0.895 245 L HN 0.189 nan 8.230 nan 0.000 0.433 246 K N 0.147 120.381 120.400 -0.277 0.000 2.074 246 K HA -0.306 4.012 4.320 -0.003 0.000 0.209 246 K C 1.945 178.403 176.600 -0.236 0.000 1.048 246 K CA 2.147 58.309 56.287 -0.208 0.000 0.926 246 K CB -0.140 32.277 32.500 -0.139 0.000 0.713 246 K HN 0.371 nan 8.250 nan 0.000 0.444 247 E N -0.051 119.985 120.200 -0.274 0.000 2.031 247 E HA -0.162 4.187 4.350 -0.003 0.000 0.193 247 E C 1.850 178.252 176.600 -0.330 0.000 0.994 247 E CA 1.420 57.669 56.400 -0.252 0.000 0.800 247 E CB 0.034 29.621 29.700 -0.188 0.000 0.752 247 E HN 0.173 nan 8.360 nan 0.000 0.447 248 V N 1.313 120.902 119.914 -0.541 0.000 2.594 248 V HA -0.240 3.878 4.120 -0.003 0.000 0.253 248 V C 2.298 178.189 176.094 -0.338 0.000 1.069 248 V CA 1.251 63.251 62.300 -0.499 0.000 1.082 248 V CB -0.336 31.039 31.823 -0.747 0.000 0.680 248 V HN 0.368 nan 8.190 nan 0.000 0.469 249 L N -1.337 119.703 121.223 -0.305 0.000 2.027 249 L HA -0.137 4.202 4.340 -0.003 0.000 0.206 249 L C 2.388 179.142 176.870 -0.192 0.000 1.074 249 L CA 1.038 55.746 54.840 -0.221 0.000 0.745 249 L CB -0.532 41.413 42.059 -0.191 0.000 0.898 249 L HN 0.302 nan 8.230 nan 0.000 0.433 250 L N 0.018 121.129 121.223 -0.188 0.000 2.191 250 L HA -0.228 4.111 4.340 -0.003 0.000 0.212 250 L C 2.035 178.783 176.870 -0.204 0.000 1.103 250 L CA 1.649 56.391 54.840 -0.164 0.000 0.769 250 L CB -0.999 40.978 42.059 -0.137 0.000 0.908 250 L HN 0.219 nan 8.230 nan 0.000 0.438 251 D N -0.924 119.321 120.400 -0.258 0.000 2.144 251 D HA -0.116 4.522 4.640 -0.003 0.000 0.200 251 D C 2.378 178.370 176.300 -0.514 0.000 0.978 251 D CA 1.073 54.842 54.000 -0.385 0.000 0.833 251 D CB 0.083 40.681 40.800 -0.337 0.000 0.961 251 D HN 0.298 nan 8.370 nan 0.000 0.470 252 I N 0.498 120.884 120.570 -0.308 0.000 2.277 252 I HA -0.164 4.004 4.170 -0.003 0.000 0.243 252 I C 2.377 178.410 176.117 -0.139 0.000 1.094 252 I CA 0.602 61.782 61.300 -0.202 0.000 1.393 252 I CB -0.192 37.730 38.000 -0.131 0.000 1.078 252 I HN -0.081 nan 8.210 nan 0.000 0.417 253 K N 1.920 122.238 120.400 -0.136 0.000 2.173 253 K HA -0.214 4.104 4.320 -0.003 0.000 0.207 253 K C 2.068 178.617 176.600 -0.084 0.000 1.046 253 K CA 1.710 57.939 56.287 -0.098 0.000 0.929 253 K CB -0.102 32.340 32.500 -0.097 0.000 0.720 253 K HN 0.318 nan 8.250 nan 0.000 0.453 254 R N -1.276 119.148 120.500 -0.128 0.000 2.153 254 R HA 0.004 4.342 4.340 -0.003 0.000 0.218 254 R C 2.004 178.346 176.300 0.071 0.000 1.072 254 R CA 1.032 57.095 56.100 -0.063 0.000 0.990 254 R CB -0.121 30.118 30.300 -0.101 0.000 0.889 254 R HN 0.482 nan 8.270 nan 0.000 0.452 255 H N -0.604 118.439 119.070 -0.044 0.000 2.551 255 H HA 0.123 4.677 4.556 -0.002 0.000 0.266 255 H C 1.600 176.900 175.328 -0.046 0.000 0.964 255 H CA 0.136 56.160 56.048 -0.039 0.000 1.180 255 H CB 0.472 30.216 29.762 -0.030 0.000 1.408 255 H HN 0.072 nan 8.280 nan 0.000 0.563 256 L N 0.098 121.355 121.223 0.057 0.000 2.354 256 L HA 0.016 4.355 4.340 -0.003 0.000 0.212 256 L C 0.706 177.550 176.870 -0.044 0.000 1.091 256 L CA -0.075 54.766 54.840 0.001 0.000 0.828 256 L CB 0.078 42.128 42.059 -0.015 0.000 0.973 256 L HN 0.132 nan 8.230 nan 0.000 0.461 257 N N 1.098 119.775 118.700 -0.039 0.000 2.402 257 N HA 0.078 4.816 4.740 -0.003 0.000 0.259 257 N C 0.710 176.168 175.510 -0.086 0.000 1.167 257 N CA 0.273 53.284 53.050 -0.066 0.000 0.949 257 N CB 0.805 39.266 38.487 -0.044 0.000 1.212 257 N HN 0.133 nan 8.380 nan 0.000 0.493 258 L N 1.665 122.785 121.223 -0.173 0.000 2.209 258 L HA 0.179 4.518 4.340 -0.003 0.000 0.207 258 L C 1.313 178.113 176.870 -0.117 0.000 1.094 258 L CA 0.196 54.911 54.840 -0.208 0.000 0.790 258 L CB -0.387 41.385 42.059 -0.479 0.000 0.932 258 L HN 0.485 nan 8.230 nan 0.000 0.447 259 A N -0.108 122.629 122.820 -0.138 0.000 2.310 259 A HA 0.408 4.726 4.320 -0.003 0.000 0.260 259 A C 1.268 178.858 177.584 0.010 0.000 1.112 259 A CA 0.548 52.580 52.037 -0.010 0.000 0.804 259 A CB -0.112 18.874 19.000 -0.024 0.000 1.081 259 A HN 0.434 nan 8.150 nan 0.000 0.499 260 E N -1.333 118.888 120.200 0.035 0.000 3.065 260 E HA -0.298 4.051 4.350 -0.003 0.000 0.277 260 E C -0.163 176.459 176.600 0.036 0.000 1.008 260 E CA 1.895 58.311 56.400 0.028 0.000 0.864 260 E CB -2.504 27.201 29.700 0.008 0.000 1.439 260 E HN 1.114 nan 8.360 nan 0.000 0.445 261 N N -1.618 117.117 118.700 0.059 0.000 2.346 261 N HA 0.537 5.275 4.740 -0.003 0.000 0.289 261 N C 0.969 176.543 175.510 0.106 0.000 1.027 261 N CA 0.164 53.256 53.050 0.069 0.000 0.864 261 N CB 1.671 40.196 38.487 0.065 0.000 1.370 261 N HN 0.036 nan 8.380 nan 0.000 0.481 262 S N 0.647 116.396 115.700 0.082 0.000 2.419 262 S HA -0.106 4.363 4.470 -0.003 0.000 0.233 262 S C 1.499 176.176 174.600 0.129 0.000 1.016 262 S CA 0.907 59.163 58.200 0.094 0.000 0.974 262 S CB -0.054 63.175 63.200 0.049 0.000 0.786 262 S HN 0.622 nan 8.310 nan 0.000 0.492 263 S N 0.223 115.991 115.700 0.113 0.000 2.387 263 S HA -0.048 4.420 4.470 -0.003 0.000 0.226 263 S C 1.546 176.249 174.600 0.173 0.000 1.026 263 S CA 0.788 59.059 58.200 0.117 0.000 0.972 263 S CB -0.362 62.885 63.200 0.077 0.000 0.814 263 S HN 0.644 nan 8.310 nan 0.000 0.477 264 Y N 2.259 122.613 120.300 0.090 0.000 2.133 264 Y HA -0.040 4.508 4.550 -0.003 0.000 0.287 264 Y C 1.920 177.942 175.900 0.203 0.000 1.134 264 Y CA 1.193 59.374 58.100 0.135 0.000 1.133 264 Y CB -0.465 38.064 38.460 0.114 0.000 0.987 264 Y HN 0.141 nan 8.280 nan 0.000 0.502 265 I N -0.569 120.147 120.570 0.244 0.000 2.361 265 I HA -0.353 3.816 4.170 -0.003 0.000 0.251 265 I C 2.549 178.730 176.117 0.106 0.000 1.133 265 I CA 1.712 63.111 61.300 0.166 0.000 1.413 265 I CB -0.682 37.418 38.000 0.166 0.000 1.073 265 I HN 0.376 nan 8.210 nan 0.000 0.424 266 H N 1.042 120.130 119.070 0.031 0.000 2.389 266 H HA -0.128 4.426 4.556 -0.003 0.000 0.299 266 H C 2.369 177.658 175.328 -0.065 0.000 1.081 266 H CA 2.072 58.117 56.048 -0.005 0.000 1.345 266 H CB 0.205 29.965 29.762 -0.003 0.000 1.393 266 H HN 0.338 nan 8.280 nan 0.000 0.520 267 V N -0.312 119.532 119.914 -0.117 0.000 2.490 267 V HA -0.240 3.879 4.120 -0.003 0.000 0.250 267 V C 1.684 177.500 176.094 -0.463 0.000 1.061 267 V CA 1.601 63.710 62.300 -0.318 0.000 1.064 267 V CB -1.239 30.310 31.823 -0.457 0.000 0.670 267 V HN 0.281 nan 8.190 nan 0.000 0.461 268 Y N 0.718 120.890 120.300 -0.213 0.000 2.475 268 Y HA 0.238 4.786 4.550 -0.002 0.000 0.289 268 Y C 2.743 178.547 175.900 -0.159 0.000 1.121 268 Y CA 0.803 58.799 58.100 -0.173 0.000 1.257 268 Y CB -0.253 38.102 38.460 -0.175 0.000 1.026 268 Y HN 0.154 nan 8.280 nan 0.000 0.555 269 R N 0.451 120.888 120.500 -0.105 0.000 2.075 269 R HA -0.172 4.167 4.340 -0.003 0.000 0.232 269 R C 1.945 178.130 176.300 -0.193 0.000 1.126 269 R CA 1.427 57.437 56.100 -0.150 0.000 0.963 269 R CB -0.481 29.679 30.300 -0.233 0.000 0.858 269 R HN 0.481 nan 8.270 nan 0.000 0.435 270 E N 1.067 121.084 120.200 -0.305 0.000 2.028 270 E HA -0.095 4.253 4.350 -0.003 0.000 0.190 270 E C 2.153 178.674 176.600 -0.131 0.000 0.984 270 E CA 0.445 56.703 56.400 -0.237 0.000 0.800 270 E CB 0.008 29.553 29.700 -0.258 0.000 0.758 270 E HN 0.157 nan 8.360 nan 0.000 0.448 271 L N 1.237 122.378 121.223 -0.136 0.000 1.971 271 L HA -0.264 4.074 4.340 -0.003 0.000 0.215 271 L C 2.608 179.462 176.870 -0.028 0.000 1.072 271 L CA 1.920 56.716 54.840 -0.074 0.000 0.758 271 L CB -0.432 41.583 42.059 -0.072 0.000 0.889 271 L HN 0.348 nan 8.230 nan 0.000 0.433 272 E N -0.706 119.486 120.200 -0.012 0.000 2.171 272 E HA -0.331 4.017 4.350 -0.003 0.000 0.197 272 E C 2.068 178.657 176.600 -0.018 0.000 0.997 272 E CA 1.727 58.125 56.400 -0.003 0.000 0.810 272 E CB -0.014 29.688 29.700 0.003 0.000 0.738 272 E HN 0.574 nan 8.360 nan 0.000 0.467 273 Q N -0.061 119.718 119.800 -0.036 0.000 2.083 273 Q HA -0.131 4.207 4.340 -0.003 0.000 0.198 273 Q C 2.085 178.071 176.000 -0.023 0.000 0.969 273 Q CA 1.260 57.044 55.803 -0.032 0.000 0.838 273 Q CB -0.164 28.548 28.738 -0.044 0.000 0.900 273 Q HN 0.244 nan 8.270 nan 0.000 0.436 274 A N 0.978 123.782 122.820 -0.027 0.000 1.940 274 A HA -0.171 4.147 4.320 -0.003 0.000 0.219 274 A C 1.969 179.548 177.584 -0.008 0.000 1.176 274 A CA 1.517 53.544 52.037 -0.018 0.000 0.631 274 A CB -0.571 18.417 19.000 -0.020 0.000 0.814 274 A HN 0.509 nan 8.150 nan 0.000 0.446 275 I N -1.697 118.870 120.570 -0.005 0.000 2.339 275 I HA -0.118 4.050 4.170 -0.003 0.000 0.245 275 I C 2.540 178.653 176.117 -0.008 0.000 1.096 275 I CA 0.682 61.982 61.300 -0.001 0.000 1.408 275 I CB -0.333 37.670 38.000 0.004 0.000 1.092 275 I HN 0.206 nan 8.210 nan 0.000 0.423 276 R N 1.043 121.537 120.500 -0.009 0.000 2.241 276 R HA -0.098 4.240 4.340 -0.003 0.000 0.224 276 R C 2.255 178.550 176.300 -0.008 0.000 1.101 276 R CA 1.080 57.175 56.100 -0.009 0.000 0.995 276 R CB -0.481 29.814 30.300 -0.009 0.000 0.870 276 R HN 0.463 nan 8.270 nan 0.000 0.463 277 G N 1.579 110.374 108.800 -0.009 0.000 2.434 277 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.214 277 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.214 277 G C 0.520 175.416 174.900 -0.007 0.000 1.202 277 G CA 0.445 45.541 45.100 -0.007 0.000 0.788 277 G HN 0.437 nan 8.290 nan 0.000 0.539 278 A N 0.316 123.129 122.820 -0.011 0.000 2.608 278 A HA 0.273 4.591 4.320 -0.003 0.000 0.239 278 A C -0.267 177.311 177.584 -0.010 0.000 1.018 278 A CA 0.744 52.772 52.037 -0.015 0.000 0.766 278 A CB -0.015 18.972 19.000 -0.021 0.000 0.928 278 A HN 0.321 nan 8.150 nan 0.000 0.512 279 D N 1.353 121.750 120.400 -0.005 0.000 2.593 279 D HA 0.596 5.234 4.640 -0.003 0.000 0.251 279 D C 0.784 177.092 176.300 0.014 0.000 1.140 279 D CA 0.319 54.324 54.000 0.008 0.000 0.855 279 D CB 1.543 42.356 40.800 0.021 0.000 1.267 279 D HN 0.484 nan 8.370 nan 0.000 0.532 280 A N 3.778 126.603 122.820 0.009 0.000 1.845 280 A HA -0.194 4.124 4.320 -0.003 0.000 0.215 280 A C 1.881 179.498 177.584 0.054 0.000 1.195 280 A CA 1.255 53.300 52.037 0.015 0.000 0.616 280 A CB -0.441 18.561 19.000 0.003 0.000 0.832 280 A HN 0.642 nan 8.150 nan 0.000 0.443 281 Q N -0.525 119.308 119.800 0.055 0.000 1.998 281 Q HA -0.289 4.049 4.340 -0.003 0.000 0.209 281 Q C 2.040 178.108 176.000 0.114 0.000 1.002 281 Q CA 2.086 57.936 55.803 0.077 0.000 0.858 281 Q CB -0.773 28.002 28.738 0.061 0.000 0.932 281 Q HN 0.898 nan 8.270 nan 0.000 0.416 282 E N 0.579 120.840 120.200 0.101 0.000 2.169 282 E HA -0.263 4.085 4.350 -0.003 0.000 0.202 282 E C 1.147 177.872 176.600 0.209 0.000 1.016 282 E CA 1.843 58.321 56.400 0.130 0.000 0.817 282 E CB 0.018 29.770 29.700 0.087 0.000 0.736 282 E HN 0.297 nan 8.360 nan 0.000 0.462 283 D N -0.064 120.454 120.400 0.196 0.000 2.123 283 D HA -0.088 4.550 4.640 -0.003 0.000 0.200 283 D C 2.022 178.617 176.300 0.492 0.000 0.976 283 D CA 0.926 55.119 54.000 0.322 0.000 0.831 283 D CB -0.073 40.817 40.800 0.150 0.000 0.974 283 D HN 0.221 nan 8.370 nan 0.000 0.469 284 L N 0.294 121.709 121.223 0.320 0.000 1.994 284 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 284 L C 2.487 179.535 176.870 0.297 0.000 1.071 284 L CA 1.199 56.216 54.840 0.295 0.000 0.745 284 L CB -0.391 41.773 42.059 0.175 0.000 0.892 284 L HN -0.036 nan 8.230 nan 0.000 0.431 285 R N -0.862 119.778 120.500 0.234 0.000 2.133 285 R HA -0.267 4.072 4.340 -0.003 0.000 0.247 285 R C 2.095 178.528 176.300 0.222 0.000 1.151 285 R CA 2.205 58.419 56.100 0.190 0.000 0.971 285 R CB -0.560 29.833 30.300 0.156 0.000 0.866 285 R HN 0.477 nan 8.270 nan 0.000 0.447 286 W N 0.272 121.662 121.300 0.150 0.000 2.519 286 W HA -0.107 4.551 4.660 -0.003 0.000 0.266 286 W C 1.636 178.224 176.519 0.115 0.000 1.253 286 W CA 0.686 58.109 57.345 0.130 0.000 1.274 286 W CB -0.169 29.389 29.460 0.164 0.000 1.114 286 W HN -0.012 nan 8.180 nan 0.000 0.596 287 F N 0.782 120.726 119.950 -0.010 0.000 2.147 287 F HA 0.041 4.566 4.527 -0.003 0.000 0.291 287 F C 2.851 178.492 175.800 -0.265 0.000 1.093 287 F CA 2.003 59.834 58.000 -0.283 0.000 1.263 287 F CB -0.828 38.117 39.000 -0.091 0.000 1.036 287 F HN -0.321 nan 8.300 nan 0.000 0.481 288 R N 0.364 120.896 120.500 0.054 0.000 2.143 288 R HA -0.287 4.051 4.340 -0.003 0.000 0.239 288 R C 2.512 178.694 176.300 -0.197 0.000 1.126 288 R CA 2.399 58.473 56.100 -0.042 0.000 0.927 288 R CB -1.171 29.157 30.300 0.048 0.000 0.860 288 R HN 0.441 nan 8.270 nan 0.000 0.433 289 S N -0.869 114.724 115.700 -0.179 0.000 2.402 289 S HA -0.143 4.326 4.470 -0.003 0.000 0.233 289 S C 1.746 176.128 174.600 -0.363 0.000 1.030 289 S CA 2.069 60.139 58.200 -0.216 0.000 1.003 289 S CB -0.368 62.748 63.200 -0.140 0.000 0.813 289 S HN 0.714 nan 8.310 nan 0.000 0.477 290 T N -3.949 110.235 114.554 -0.616 0.000 3.044 290 T HA 0.474 4.822 4.350 -0.003 0.000 0.260 290 T C 1.080 175.360 174.700 -0.700 0.000 1.019 290 T CA 0.329 62.012 62.100 -0.695 0.000 0.921 290 T CB 0.419 68.665 68.868 -1.036 0.000 1.053 290 T HN 0.242 nan 8.240 nan 0.000 0.533 291 S N -0.871 114.351 115.700 -0.796 0.000 2.648 291 S HA 0.486 4.955 4.470 -0.003 0.000 0.270 291 S C 0.797 175.035 174.600 -0.604 0.000 1.034 291 S CA -0.118 57.587 58.200 -0.825 0.000 1.376 291 S CB 0.798 63.145 63.200 -1.421 0.000 1.227 291 S HN 0.771 nan 8.310 nan 0.000 0.676 292 G N 1.629 110.154 108.800 -0.459 0.000 3.217 292 G HA2 0.490 4.448 3.960 -0.003 0.000 0.213 292 G HA3 0.490 4.448 3.960 -0.003 0.000 0.213 292 G C -2.440 172.382 174.900 -0.130 0.000 1.294 292 G CA -1.083 43.892 45.100 -0.210 0.000 0.987 292 G HN -0.074 nan 8.290 nan 0.000 0.584 293 P HA -0.017 nan 4.420 nan 0.000 0.224 293 P C 1.651 178.944 177.300 -0.011 0.000 1.142 293 P CA 1.494 64.592 63.100 -0.003 0.000 0.778 293 P CB 0.071 31.788 31.700 0.029 0.000 0.764 294 G N -1.387 107.381 108.800 -0.054 0.000 2.511 294 G HA2 -0.063 3.896 3.960 -0.003 0.000 0.217 294 G HA3 -0.063 3.896 3.960 -0.003 0.000 0.217 294 G C 0.659 175.513 174.900 -0.076 0.000 1.133 294 G CA -0.104 44.963 45.100 -0.054 0.000 0.792 294 G HN 0.193 nan 8.290 nan 0.000 0.539 295 M N 2.487 122.014 119.600 -0.122 0.000 2.261 295 M HA 0.101 4.580 4.480 -0.003 0.000 0.350 295 M C -1.754 174.495 176.300 -0.084 0.000 1.343 295 M CA -0.738 54.481 55.300 -0.134 0.000 1.003 295 M CB 0.094 32.588 32.600 -0.176 0.000 1.848 295 M HN -0.002 nan 8.290 nan 0.000 0.456 296 P HA 0.103 nan 4.420 nan 0.000 0.267 296 P C -0.970 176.265 177.300 -0.107 0.000 1.201 296 P CA 0.070 63.140 63.100 -0.049 0.000 0.775 296 P CB 0.640 32.310 31.700 -0.050 0.000 0.854 297 M N 2.107 121.639 119.600 -0.113 0.000 2.433 297 M HA 0.348 4.826 4.480 -0.003 0.000 0.290 297 M C -1.453 174.652 176.300 -0.325 0.000 1.173 297 M CA -0.395 54.691 55.300 -0.356 0.000 0.905 297 M CB 1.812 33.954 32.600 -0.764 0.000 1.692 297 M HN -0.004 nan 8.290 nan 0.000 0.462 298 N N 4.095 122.597 118.700 -0.330 0.000 2.645 298 N HA 0.250 4.989 4.740 -0.003 0.000 0.233 298 N C -1.667 173.728 175.510 -0.192 0.000 1.058 298 N CA 0.006 52.956 53.050 -0.165 0.000 0.942 298 N CB 0.063 38.486 38.487 -0.107 0.000 1.210 298 N HN 0.599 nan 8.380 nan 0.000 0.512 299 W N 1.900 123.192 121.300 -0.014 0.000 2.112 299 W HA 0.242 4.901 4.660 -0.002 0.000 0.349 299 W C -1.235 175.281 176.519 -0.005 0.000 1.289 299 W CA -1.167 56.173 57.345 -0.010 0.000 1.256 299 W CB -0.687 28.768 29.460 -0.007 0.000 1.148 299 W HN 0.343 nan 8.180 nan 0.000 0.590 300 P HA -0.132 nan 4.420 nan 0.000 0.263 300 P C -0.705 176.673 177.300 0.131 0.000 1.168 300 P CA 0.479 63.661 63.100 0.137 0.000 0.759 300 P CB 0.350 32.134 31.700 0.140 0.000 0.782 301 Q N 2.158 122.013 119.800 0.092 0.000 2.462 301 Q HA 0.379 4.717 4.340 -0.003 0.000 0.285 301 Q C -1.302 174.763 176.000 0.109 0.000 1.035 301 Q CA -0.942 54.925 55.803 0.107 0.000 0.799 301 Q CB 1.365 30.157 28.738 0.090 0.000 1.452 301 Q HN 0.265 nan 8.270 nan 0.000 0.404 302 F N 1.760 121.719 119.950 0.015 0.000 2.563 302 F HA 0.103 4.629 4.527 -0.003 0.000 0.363 302 F C -0.257 175.543 175.800 0.000 0.000 1.123 302 F CA 0.870 58.876 58.000 0.010 0.000 1.307 302 F CB 0.629 39.631 39.000 0.004 0.000 1.115 302 F HN 0.421 nan 8.300 nan 0.000 0.592 303 E N 4.843 124.679 120.200 -0.606 0.000 2.185 303 E HA 0.135 4.483 4.350 -0.003 0.000 0.261 303 E C -0.623 175.739 176.600 -0.397 0.000 0.879 303 E CA -0.868 55.326 56.400 -0.342 0.000 0.756 303 E CB 1.316 30.884 29.700 -0.220 0.000 1.152 303 E HN 0.525 nan 8.360 nan 0.000 0.416 304 E N 1.427 121.555 120.200 -0.121 0.000 2.391 304 E HA 0.193 4.542 4.350 -0.003 0.000 0.255 304 E C -0.324 176.323 176.600 0.077 0.000 1.187 304 E CA 0.230 56.633 56.400 0.004 0.000 0.941 304 E CB 0.571 30.283 29.700 0.021 0.000 1.010 304 E HN 0.399 nan 8.360 nan 0.000 0.458 305 W N 0.000 121.305 121.300 0.009 0.000 2.388 305 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 305 W CA 0.000 57.343 57.345 -0.003 0.000 1.226 305 W CB 0.000 29.449 29.460 -0.019 0.000 1.126 305 W HN 0.000 nan 8.180 nan 0.000 0.535