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 3gw4_1_B DATA FIRST_RESID 3 DATA SEQUENCE AFEAHDYALA ERQAQALLAH PATASGARFX LGYVYAFXDR FDEARASFQA DATA SEQUENCE LQQQAQKSGD HTAEHRALHQ VGXVERXAGN WDAARRCFLE ERELLASLPE DATA SEQUENCE DPLAASANAY EVATVALHFG DLAGARQEYE KSLVYAQQAD DQVAIACAFR DATA SEQUENCE GLGDLAQQEK NLLEAQQHWL RARDIFAELE DSEAVNELXT RLNGLEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.543 177.584 -0.069 0.000 1.274 3 A CA 0.000 51.875 52.037 -0.270 0.000 0.836 3 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 4 F N -0.563 119.252 119.950 -0.224 0.000 2.183 4 F HA -0.211 4.293 4.527 -0.039 0.000 0.318 4 F C 1.008 176.785 175.800 -0.038 0.000 0.530 4 F CA 1.630 59.586 58.000 -0.074 0.000 0.912 4 F CB -0.954 38.015 39.000 -0.051 0.000 4.135 4 F HN 0.971 nan 8.300 nan 0.000 0.137 5 E N 2.413 122.750 120.200 0.228 0.000 2.397 5 E HA 0.538 4.869 4.350 -0.031 0.000 0.254 5 E C 0.878 177.595 176.600 0.195 0.000 1.231 5 E CA 0.066 56.587 56.400 0.201 0.000 0.954 5 E CB 0.538 30.338 29.700 0.167 0.000 1.024 5 E HN 0.738 nan 8.360 nan 0.000 0.481 6 A N 0.517 123.484 122.820 0.244 0.000 1.948 6 A HA -0.310 3.991 4.320 -0.031 0.000 0.220 6 A C 2.129 179.834 177.584 0.202 0.000 1.177 6 A CA 2.106 54.302 52.037 0.266 0.000 0.636 6 A CB -1.194 17.918 19.000 0.187 0.000 0.815 6 A HN 0.875 nan 8.150 nan 0.000 0.449 7 H N 0.046 119.160 119.070 0.072 0.000 2.387 7 H HA -0.132 4.405 4.556 -0.030 0.000 0.299 7 H C 1.246 176.569 175.328 -0.009 0.000 1.090 7 H CA 1.775 57.842 56.048 0.032 0.000 1.332 7 H CB -0.103 29.667 29.762 0.014 0.000 1.386 7 H HN 0.489 nan 8.280 nan 0.000 0.516 8 D N -0.005 120.375 120.400 -0.033 0.000 2.117 8 D HA -0.153 4.469 4.640 -0.031 0.000 0.198 8 D C 1.969 178.113 176.300 -0.260 0.000 0.982 8 D CA 0.998 54.886 54.000 -0.188 0.000 0.828 8 D CB -0.433 40.204 40.800 -0.273 0.000 0.967 8 D HN 0.474 nan 8.370 nan 0.000 0.464 9 Y N 1.419 121.671 120.300 -0.079 0.000 2.263 9 Y HA 0.006 4.539 4.550 -0.028 0.000 0.292 9 Y C 2.567 178.400 175.900 -0.111 0.000 1.130 9 Y CA 0.689 58.723 58.100 -0.110 0.000 1.179 9 Y CB -0.625 37.787 38.460 -0.079 0.000 0.998 9 Y HN -0.082 nan 8.280 nan 0.000 0.532 10 A N -0.306 122.537 122.820 0.038 0.000 1.930 10 A HA -0.123 4.179 4.320 -0.031 0.000 0.217 10 A C 2.170 179.694 177.584 -0.100 0.000 1.175 10 A CA 1.383 53.407 52.037 -0.023 0.000 0.627 10 A CB -0.968 18.013 19.000 -0.031 0.000 0.815 10 A HN 0.413 nan 8.150 nan 0.000 0.443 11 L N -0.138 120.959 121.223 -0.211 0.000 2.005 11 L HA -0.029 4.292 4.340 -0.031 0.000 0.207 11 L C 2.702 179.501 176.870 -0.118 0.000 1.072 11 L CA 2.220 56.934 54.840 -0.209 0.000 0.744 11 L CB -0.782 41.086 42.059 -0.318 0.000 0.895 11 L HN 0.325 nan 8.230 nan 0.000 0.433 12 A N -0.751 122.002 122.820 -0.112 0.000 1.948 12 A HA -0.320 3.982 4.320 -0.031 0.000 0.220 12 A C 2.327 179.866 177.584 -0.075 0.000 1.177 12 A CA 2.096 54.081 52.037 -0.086 0.000 0.636 12 A CB -0.853 18.093 19.000 -0.091 0.000 0.815 12 A HN 0.689 nan 8.150 nan 0.000 0.449 13 E N -0.665 119.491 120.200 -0.072 0.000 2.047 13 E HA -0.227 4.105 4.350 -0.031 0.000 0.191 13 E C 2.119 178.685 176.600 -0.057 0.000 0.987 13 E CA 0.937 57.281 56.400 -0.093 0.000 0.799 13 E CB -0.135 29.528 29.700 -0.063 0.000 0.752 13 E HN 0.413 nan 8.360 nan 0.000 0.449 14 R N 0.468 120.945 120.500 -0.039 0.000 2.115 14 R HA -0.087 4.235 4.340 -0.031 0.000 0.230 14 R C 2.353 178.642 176.300 -0.018 0.000 1.111 14 R CA 1.109 57.196 56.100 -0.021 0.000 0.976 14 R CB -0.546 29.741 30.300 -0.022 0.000 0.870 14 R HN 0.443 nan 8.270 nan 0.000 0.445 15 Q N 0.006 119.787 119.800 -0.031 0.000 2.050 15 Q HA -0.052 4.270 4.340 -0.031 0.000 0.202 15 Q C 2.120 178.113 176.000 -0.010 0.000 0.980 15 Q CA 1.687 57.478 55.803 -0.021 0.000 0.840 15 Q CB -0.154 28.564 28.738 -0.034 0.000 0.898 15 Q HN 0.337 nan 8.270 nan 0.000 0.424 16 A N 0.865 123.668 122.820 -0.028 0.000 1.930 16 A HA -0.230 4.072 4.320 -0.031 0.000 0.217 16 A C 1.927 179.508 177.584 -0.005 0.000 1.175 16 A CA 1.295 53.318 52.037 -0.023 0.000 0.627 16 A CB -0.400 18.561 19.000 -0.064 0.000 0.815 16 A HN 0.343 nan 8.150 nan 0.000 0.443 17 Q N -0.633 119.164 119.800 -0.005 0.000 2.124 17 Q HA -0.121 4.200 4.340 -0.031 0.000 0.202 17 Q C 2.376 178.392 176.000 0.026 0.000 0.977 17 Q CA 1.353 57.166 55.803 0.015 0.000 0.850 17 Q CB -0.370 28.381 28.738 0.022 0.000 0.901 17 Q HN 0.708 nan 8.270 nan 0.000 0.429 18 A N 0.658 123.499 122.820 0.035 0.000 1.898 18 A HA -0.111 4.190 4.320 -0.031 0.000 0.216 18 A C 1.927 179.592 177.584 0.135 0.000 1.181 18 A CA 0.973 53.051 52.037 0.069 0.000 0.620 18 A CB -0.470 18.570 19.000 0.067 0.000 0.819 18 A HN 0.295 nan 8.150 nan 0.000 0.442 19 L N -0.350 120.942 121.223 0.115 0.000 2.552 19 L HA 0.008 4.330 4.340 -0.031 0.000 0.227 19 L C 1.984 178.942 176.870 0.147 0.000 1.146 19 L CA 0.086 55.025 54.840 0.166 0.000 0.858 19 L CB -0.311 41.791 42.059 0.072 0.000 0.969 19 L HN 0.334 nan 8.230 nan 0.000 0.451 20 L N -0.169 121.101 121.223 0.078 0.000 2.201 20 L HA -0.107 4.214 4.340 -0.031 0.000 0.212 20 L C 2.593 179.470 176.870 0.011 0.000 1.105 20 L CA 0.759 55.623 54.840 0.040 0.000 0.775 20 L CB -0.515 41.554 42.059 0.016 0.000 0.913 20 L HN 0.251 nan 8.230 nan 0.000 0.440 21 A N -1.311 121.495 122.820 -0.024 0.000 2.239 21 A HA -0.056 4.245 4.320 -0.031 0.000 0.209 21 A C -0.143 177.196 177.584 -0.408 0.000 1.171 21 A CA 0.549 52.462 52.037 -0.207 0.000 0.768 21 A CB -0.769 18.062 19.000 -0.281 0.000 0.790 21 A HN 0.446 nan 8.150 nan 0.000 0.478 22 H N -1.938 117.135 119.070 0.005 0.000 2.823 22 H HA 0.341 4.884 4.556 -0.021 0.000 0.332 22 H C -2.167 173.167 175.328 0.010 0.000 0.980 22 H CA -1.822 54.230 56.048 0.006 0.000 1.286 22 H CB 1.320 31.086 29.762 0.006 0.000 1.541 22 H HN -0.055 nan 8.280 nan 0.000 0.521 23 P HA -0.298 nan 4.420 nan 0.000 0.218 23 P C 1.341 178.685 177.300 0.074 0.000 1.154 23 P CA 2.173 65.313 63.100 0.067 0.000 0.872 23 P CB 0.238 31.966 31.700 0.047 0.000 0.790 24 A N -1.066 121.804 122.820 0.083 0.000 2.019 24 A HA -0.148 4.154 4.320 -0.031 0.000 0.219 24 A C 1.991 179.607 177.584 0.053 0.000 1.164 24 A CA 2.316 54.387 52.037 0.056 0.000 0.644 24 A CB -1.493 17.530 19.000 0.038 0.000 0.805 24 A HN 0.386 nan 8.150 nan 0.000 0.449 25 T N -4.540 110.059 114.554 0.075 0.000 2.985 25 T HA 0.508 4.839 4.350 -0.031 0.000 0.254 25 T C 1.786 176.535 174.700 0.082 0.000 1.021 25 T CA 0.846 62.984 62.100 0.063 0.000 0.957 25 T CB 0.053 68.942 68.868 0.034 0.000 1.047 25 T HN 0.446 nan 8.240 nan 0.000 0.511 26 A N 2.554 125.425 122.820 0.086 0.000 1.903 26 A HA -0.117 4.184 4.320 -0.031 0.000 0.219 26 A C 2.585 180.215 177.584 0.075 0.000 1.191 26 A CA 2.368 54.447 52.037 0.070 0.000 0.638 26 A CB -1.293 17.738 19.000 0.051 0.000 0.823 26 A HN 0.522 nan 8.150 nan 0.000 0.451 27 S N -0.472 115.288 115.700 0.101 0.000 2.343 27 S HA -0.066 4.386 4.470 -0.031 0.000 0.219 27 S C 2.184 176.956 174.600 0.286 0.000 1.033 27 S CA 1.208 59.508 58.200 0.166 0.000 1.014 27 S CB -1.107 62.209 63.200 0.194 0.000 0.915 27 S HN 0.839 nan 8.310 nan 0.000 0.435 28 G N 1.579 110.518 108.800 0.231 0.000 2.547 28 G HA2 -0.232 3.709 3.960 -0.031 0.000 0.221 28 G HA3 -0.232 3.709 3.960 -0.031 0.000 0.221 28 G C 1.528 176.551 174.900 0.205 0.000 1.140 28 G CA 1.309 46.537 45.100 0.214 0.000 0.760 28 G HN 0.619 nan 8.290 nan 0.000 0.583 29 A N -0.004 122.889 122.820 0.123 0.000 1.897 29 A HA 0.096 4.398 4.320 -0.031 0.000 0.215 29 A C 2.469 180.069 177.584 0.026 0.000 1.181 29 A CA 1.438 53.514 52.037 0.065 0.000 0.620 29 A CB -0.341 18.684 19.000 0.043 0.000 0.821 29 A HN 0.218 nan 8.150 nan 0.000 0.443 30 R N -1.040 119.466 120.500 0.009 0.000 2.091 30 R HA -0.072 4.250 4.340 -0.031 0.000 0.238 30 R C 0.385 176.580 176.300 -0.175 0.000 1.136 30 R CA 0.589 56.626 56.100 -0.106 0.000 0.959 30 R CB -0.818 29.387 30.300 -0.158 0.000 0.856 30 R HN 0.485 nan 8.270 nan 0.000 0.437 34 G N 0.164 108.649 108.800 -0.524 0.000 2.491 34 G HA2 -0.310 3.631 3.960 -0.031 0.000 0.218 34 G HA3 -0.310 3.631 3.960 -0.031 0.000 0.218 34 G C 1.115 175.836 174.900 -0.298 0.000 1.180 34 G CA 1.664 46.210 45.100 -0.924 0.000 0.774 34 G HN 0.249 nan 8.290 nan 0.000 0.562 35 Y N 0.344 120.704 120.300 0.100 0.000 2.114 35 Y HA -0.078 4.453 4.550 -0.031 0.000 0.284 35 Y C 3.130 179.164 175.900 0.223 0.000 1.143 35 Y CA 1.009 59.301 58.100 0.320 0.000 1.135 35 Y CB -0.850 37.775 38.460 0.275 0.000 0.980 35 Y HN 0.037 nan 8.280 nan 0.000 0.499 36 V N -0.918 119.066 119.914 0.116 0.000 2.255 36 V HA -0.339 3.763 4.120 -0.031 0.000 0.247 36 V C 2.017 178.140 176.094 0.049 0.000 1.051 36 V CA 1.892 64.175 62.300 -0.028 0.000 1.018 36 V CB -0.912 30.820 31.823 -0.152 0.000 0.641 36 V HN 0.352 nan 8.190 nan 0.000 0.445 37 Y N 0.769 121.096 120.300 0.045 0.000 2.151 37 Y HA -0.248 4.292 4.550 -0.017 0.000 0.284 37 Y C 2.522 178.435 175.900 0.023 0.000 1.166 37 Y CA 1.012 59.110 58.100 -0.004 0.000 1.163 37 Y CB -1.527 36.907 38.460 -0.043 0.000 0.974 37 Y HN 0.212 nan 8.280 nan 0.000 0.511 38 A N 0.309 123.335 122.820 0.342 0.000 1.841 38 A HA -0.153 4.148 4.320 -0.031 0.000 0.216 38 A C 1.191 178.935 177.584 0.267 0.000 1.199 38 A CA 0.761 53.051 52.037 0.422 0.000 0.621 38 A CB -1.435 17.856 19.000 0.486 0.000 0.835 38 A HN 0.187 nan 8.150 nan 0.000 0.445 42 R N 0.785 120.925 120.500 -0.601 0.000 2.608 42 R HA 0.313 4.634 4.340 -0.031 0.000 0.277 42 R C 0.411 176.562 176.300 -0.248 0.000 1.341 42 R CA -0.163 55.729 56.100 -0.346 0.000 1.199 42 R CB -0.030 30.157 30.300 -0.188 0.000 1.156 42 R HN -0.122 nan 8.270 nan 0.000 0.558 43 F N 0.194 120.118 119.950 -0.044 0.000 2.473 43 F HA 0.002 4.510 4.527 -0.033 0.000 0.294 43 F C 1.656 177.418 175.800 -0.062 0.000 1.103 43 F CA 0.358 58.337 58.000 -0.036 0.000 1.442 43 F CB 0.113 39.089 39.000 -0.039 0.000 1.097 43 F HN 0.353 nan 8.300 nan 0.000 0.547 44 D N 0.571 121.016 120.400 0.074 0.000 2.117 44 D HA -0.154 4.468 4.640 -0.031 0.000 0.197 44 D C 1.812 178.072 176.300 -0.066 0.000 0.987 44 D CA 1.377 55.374 54.000 -0.005 0.000 0.829 44 D CB -0.231 40.545 40.800 -0.040 0.000 0.961 44 D HN 0.433 nan 8.370 nan 0.000 0.460 45 E N 1.337 121.436 120.200 -0.169 0.000 2.072 45 E HA -0.064 4.268 4.350 -0.031 0.000 0.190 45 E C 2.244 178.746 176.600 -0.162 0.000 0.982 45 E CA 0.786 56.977 56.400 -0.349 0.000 0.803 45 E CB -0.079 29.114 29.700 -0.846 0.000 0.755 45 E HN 0.150 nan 8.360 nan 0.000 0.453 46 A N 2.234 125.064 122.820 0.018 0.000 1.883 46 A HA -0.262 4.040 4.320 -0.031 0.000 0.217 46 A C 2.209 179.833 177.584 0.068 0.000 1.186 46 A CA 1.901 54.017 52.037 0.132 0.000 0.624 46 A CB -0.613 18.577 19.000 0.317 0.000 0.822 46 A HN 0.167 nan 8.150 nan 0.000 0.444 47 R N -0.285 120.275 120.500 0.100 0.000 2.080 47 R HA -0.106 4.216 4.340 -0.031 0.000 0.236 47 R C 2.283 178.601 176.300 0.030 0.000 1.137 47 R CA 1.778 57.928 56.100 0.084 0.000 0.943 47 R CB -0.565 29.748 30.300 0.023 0.000 0.846 47 R HN 0.385 nan 8.270 nan 0.000 0.431 48 A N 0.414 123.220 122.820 -0.024 0.000 1.908 48 A HA -0.159 4.142 4.320 -0.031 0.000 0.218 48 A C 2.292 179.831 177.584 -0.074 0.000 1.181 48 A CA 1.988 53.997 52.037 -0.047 0.000 0.627 48 A CB -0.776 18.186 19.000 -0.064 0.000 0.818 48 A HN 0.497 nan 8.150 nan 0.000 0.445 49 S N -0.818 114.809 115.700 -0.122 0.000 2.353 49 S HA -0.149 4.303 4.470 -0.031 0.000 0.222 49 S C 1.623 176.045 174.600 -0.296 0.000 1.035 49 S CA 1.772 59.834 58.200 -0.231 0.000 1.025 49 S CB -0.529 62.482 63.200 -0.316 0.000 0.902 49 S HN 0.538 nan 8.310 nan 0.000 0.440 50 F N 1.462 121.331 119.950 -0.134 0.000 2.186 50 F HA -0.019 4.488 4.527 -0.033 0.000 0.299 50 F C 2.618 178.326 175.800 -0.152 0.000 1.090 50 F CA 0.866 58.752 58.000 -0.190 0.000 1.307 50 F CB -0.866 38.039 39.000 -0.158 0.000 1.019 50 F HN 0.209 nan 8.300 nan 0.000 0.489 51 Q N 0.162 120.003 119.800 0.069 0.000 2.181 51 Q HA -0.167 4.155 4.340 -0.031 0.000 0.205 51 Q C 2.243 178.232 176.000 -0.018 0.000 0.980 51 Q CA 1.632 57.442 55.803 0.012 0.000 0.862 51 Q CB -0.183 28.551 28.738 -0.006 0.000 0.905 51 Q HN 0.365 nan 8.270 nan 0.000 0.429 52 A N 0.046 122.838 122.820 -0.047 0.000 1.872 52 A HA -0.117 4.185 4.320 -0.031 0.000 0.214 52 A C 1.832 179.376 177.584 -0.068 0.000 1.187 52 A CA 0.907 52.909 52.037 -0.059 0.000 0.614 52 A CB -0.516 18.439 19.000 -0.076 0.000 0.826 52 A HN 0.394 nan 8.150 nan 0.000 0.442 53 L N 0.204 121.354 121.223 -0.120 0.000 2.081 53 L HA -0.236 4.085 4.340 -0.031 0.000 0.212 53 L C 2.627 179.475 176.870 -0.036 0.000 1.080 53 L CA 2.266 57.023 54.840 -0.139 0.000 0.754 53 L CB -1.594 40.249 42.059 -0.360 0.000 0.893 53 L HN 0.658 nan 8.230 nan 0.000 0.433 54 Q N -0.524 119.268 119.800 -0.012 0.000 2.079 54 Q HA -0.215 4.106 4.340 -0.031 0.000 0.200 54 Q C 2.138 178.151 176.000 0.021 0.000 0.974 54 Q CA 1.491 57.305 55.803 0.018 0.000 0.840 54 Q CB 0.136 28.883 28.738 0.015 0.000 0.898 54 Q HN 0.594 nan 8.270 nan 0.000 0.430 55 Q N -0.189 119.615 119.800 0.007 0.000 2.079 55 Q HA -0.220 4.101 4.340 -0.031 0.000 0.200 55 Q C 2.109 178.116 176.000 0.012 0.000 0.974 55 Q CA 1.329 57.138 55.803 0.009 0.000 0.840 55 Q CB -0.119 28.618 28.738 -0.002 0.000 0.898 55 Q HN 0.269 nan 8.270 nan 0.000 0.430 56 Q N 1.250 121.054 119.800 0.006 0.000 2.045 56 Q HA -0.198 4.123 4.340 -0.031 0.000 0.206 56 Q C 1.923 177.939 176.000 0.026 0.000 0.991 56 Q CA 2.261 58.072 55.803 0.013 0.000 0.851 56 Q CB -0.598 28.147 28.738 0.012 0.000 0.911 56 Q HN 0.365 nan 8.270 nan 0.000 0.418 57 A N 0.599 123.442 122.820 0.037 0.000 1.908 57 A HA -0.265 4.036 4.320 -0.031 0.000 0.218 57 A C 2.009 179.617 177.584 0.040 0.000 1.181 57 A CA 2.025 54.091 52.037 0.048 0.000 0.627 57 A CB -0.862 18.179 19.000 0.069 0.000 0.818 57 A HN 0.731 nan 8.150 nan 0.000 0.445 58 Q N 0.168 119.997 119.800 0.048 0.000 2.311 58 Q HA -0.088 4.233 4.340 -0.031 0.000 0.203 58 Q C 1.356 177.381 176.000 0.041 0.000 0.954 58 Q CA 1.349 57.190 55.803 0.062 0.000 0.885 58 Q CB -0.371 28.410 28.738 0.071 0.000 0.963 58 Q HN 0.757 nan 8.270 nan 0.000 0.471 59 K N -0.036 120.379 120.400 0.026 0.000 2.520 59 K HA 0.283 4.585 4.320 -0.031 0.000 0.205 59 K C 0.371 176.976 176.600 0.007 0.000 1.035 59 K CA 0.121 56.419 56.287 0.017 0.000 1.188 59 K CB 0.633 33.141 32.500 0.014 0.000 0.894 59 K HN -0.050 nan 8.250 nan 0.000 0.497 60 S N -0.148 115.550 115.700 -0.002 0.000 2.687 60 S HA 0.227 4.678 4.470 -0.031 0.000 0.247 60 S C 1.061 175.628 174.600 -0.054 0.000 1.050 60 S CA 0.037 58.228 58.200 -0.016 0.000 1.063 60 S CB 1.119 64.315 63.200 -0.006 0.000 1.039 60 S HN 0.673 nan 8.310 nan 0.000 0.580 61 G N 2.348 111.099 108.800 -0.081 0.000 2.179 61 G HA2 -0.246 3.695 3.960 -0.031 0.000 0.260 61 G HA3 -0.246 3.695 3.960 -0.031 0.000 0.260 61 G C -0.119 174.515 174.900 -0.443 0.000 0.977 61 G CA 0.213 45.184 45.100 -0.215 0.000 0.641 61 G HN 0.471 nan 8.290 nan 0.000 0.533 62 D N 0.814 121.085 120.400 -0.215 0.000 2.455 62 D HA 0.282 4.903 4.640 -0.031 0.000 0.234 62 D C 1.627 177.887 176.300 -0.068 0.000 1.224 62 D CA -0.395 53.518 54.000 -0.145 0.000 0.999 62 D CB -0.074 40.708 40.800 -0.029 0.000 1.072 62 D HN 0.431 nan 8.370 nan 0.000 0.514 63 H N 1.450 120.559 119.070 0.064 0.000 2.423 63 H HA -0.062 4.475 4.556 -0.031 0.000 0.297 63 H C 1.693 177.098 175.328 0.128 0.000 1.075 63 H CA 0.990 57.087 56.048 0.081 0.000 1.342 63 H CB -0.207 29.595 29.762 0.066 0.000 1.395 63 H HN 0.334 nan 8.280 nan 0.000 0.530 64 T N 1.097 115.780 114.554 0.215 0.000 2.643 64 T HA -0.089 4.242 4.350 -0.031 0.000 0.264 64 T C 2.375 177.156 174.700 0.136 0.000 1.045 64 T CA 1.531 63.771 62.100 0.233 0.000 1.155 64 T CB -0.485 68.474 68.868 0.151 0.000 0.863 64 T HN 0.464 nan 8.240 nan 0.000 0.420 65 A N 1.053 123.926 122.820 0.088 0.000 2.024 65 A HA -0.142 4.159 4.320 -0.031 0.000 0.220 65 A C 2.198 179.821 177.584 0.065 0.000 1.164 65 A CA 1.727 53.809 52.037 0.074 0.000 0.643 65 A CB -0.533 18.528 19.000 0.102 0.000 0.806 65 A HN 0.597 nan 8.150 nan 0.000 0.451 66 E N -0.746 119.511 120.200 0.095 0.000 2.046 66 E HA -0.233 4.098 4.350 -0.031 0.000 0.190 66 E C 1.919 178.574 176.600 0.092 0.000 0.982 66 E CA 1.287 57.749 56.400 0.104 0.000 0.800 66 E CB -0.230 29.563 29.700 0.155 0.000 0.756 66 E HN 0.947 nan 8.360 nan 0.000 0.449 67 H N 0.347 119.476 119.070 0.099 0.000 2.353 67 H HA -0.031 4.507 4.556 -0.029 0.000 0.300 67 H C 1.915 177.307 175.328 0.108 0.000 1.090 67 H CA 1.865 57.967 56.048 0.089 0.000 1.327 67 H CB -0.179 29.625 29.762 0.071 0.000 1.383 67 H HN -0.006 nan 8.280 nan 0.000 0.508 68 R N 0.235 120.278 120.500 -0.762 0.000 2.115 68 R HA 0.088 4.410 4.340 -0.031 0.000 0.226 68 R C 2.595 178.841 176.300 -0.090 0.000 1.100 68 R CA 0.858 56.665 56.100 -0.488 0.000 0.980 68 R CB -0.183 29.885 30.300 -0.386 0.000 0.875 68 R HN 0.497 nan 8.270 nan 0.000 0.445 69 A N 1.578 124.389 122.820 -0.016 0.000 1.854 69 A HA -0.094 4.207 4.320 -0.031 0.000 0.214 69 A C 2.138 179.691 177.584 -0.051 0.000 1.192 69 A CA 0.724 52.773 52.037 0.019 0.000 0.611 69 A CB -0.603 18.431 19.000 0.056 0.000 0.832 69 A HN 0.242 nan 8.150 nan 0.000 0.442 70 L N -0.898 120.318 121.223 -0.011 0.000 2.043 70 L HA -0.276 4.045 4.340 -0.031 0.000 0.212 70 L C 2.695 179.528 176.870 -0.060 0.000 1.075 70 L CA 2.217 57.040 54.840 -0.028 0.000 0.752 70 L CB -0.532 41.544 42.059 0.029 0.000 0.891 70 L HN 0.664 nan 8.230 nan 0.000 0.432 71 H N -0.138 118.902 119.070 -0.049 0.000 2.352 71 H HA -0.234 4.303 4.556 -0.032 0.000 0.299 71 H C 2.099 177.383 175.328 -0.074 0.000 1.097 71 H CA 2.235 58.314 56.048 0.051 0.000 1.311 71 H CB 0.218 30.050 29.762 0.117 0.000 1.377 71 H HN 0.505 nan 8.280 nan 0.000 0.504 72 Q N -0.259 119.404 119.800 -0.228 0.000 2.230 72 Q HA -0.054 4.267 4.340 -0.031 0.000 0.202 72 Q C 2.641 178.292 176.000 -0.581 0.000 0.963 72 Q CA 1.005 56.438 55.803 -0.617 0.000 0.866 72 Q CB 0.321 28.198 28.738 -1.435 0.000 0.931 72 Q HN 0.245 nan 8.270 nan 0.000 0.452 73 V N 0.549 120.237 119.914 -0.377 0.000 2.295 73 V HA -0.171 3.931 4.120 -0.031 0.000 0.246 73 V C 1.462 177.354 176.094 -0.338 0.000 1.049 73 V CA 1.439 63.606 62.300 -0.221 0.000 1.024 73 V CB -1.295 30.439 31.823 -0.148 0.000 0.648 73 V HN 0.430 nan 8.190 nan 0.000 0.447 77 E N 1.419 121.386 120.200 -0.389 0.000 2.072 77 E HA -0.116 4.216 4.350 -0.031 0.000 0.191 77 E C 1.414 177.650 176.600 -0.606 0.000 0.985 77 E CA 0.756 56.899 56.400 -0.429 0.000 0.801 77 E CB 0.003 29.480 29.700 -0.371 0.000 0.750 77 E HN 0.603 nan 8.360 nan 0.000 0.452 81 G N 0.048 108.581 108.800 -0.444 0.000 2.130 81 G HA2 -0.206 3.736 3.960 -0.031 0.000 0.216 81 G HA3 -0.206 3.736 3.960 -0.031 0.000 0.216 81 G C -0.272 174.479 174.900 -0.248 0.000 0.999 81 G CA 0.310 45.223 45.100 -0.312 0.000 0.686 81 G HN 0.682 nan 8.290 nan 0.000 0.515 82 N N 0.235 118.708 118.700 -0.378 0.000 3.229 82 N HA 0.408 5.130 4.740 -0.031 0.000 0.275 82 N C 1.017 176.398 175.510 -0.216 0.000 1.225 82 N CA -0.691 52.244 53.050 -0.191 0.000 1.119 82 N CB 0.076 38.468 38.487 -0.158 0.000 1.392 82 N HN 0.498 nan 8.380 nan 0.000 0.520 83 W N 0.208 121.402 121.300 -0.176 0.000 2.425 83 W HA -0.059 4.584 4.660 -0.028 0.000 0.277 83 W C 1.185 177.740 176.519 0.060 0.000 1.231 83 W CA 0.575 57.789 57.345 -0.218 0.000 1.248 83 W CB 0.051 29.097 29.460 -0.689 0.000 1.117 83 W HN 0.410 nan 8.180 nan 0.000 0.568 84 D N -0.188 120.415 120.400 0.338 0.000 2.103 84 D HA -0.116 4.505 4.640 -0.031 0.000 0.199 84 D C 2.327 178.689 176.300 0.104 0.000 0.978 84 D CA 1.745 55.918 54.000 0.288 0.000 0.829 84 D CB -0.643 40.294 40.800 0.228 0.000 0.981 84 D HN 0.032 nan 8.370 nan 0.000 0.464 85 A N 0.928 123.758 122.820 0.017 0.000 1.940 85 A HA -0.092 4.210 4.320 -0.031 0.000 0.219 85 A C 2.213 179.704 177.584 -0.154 0.000 1.176 85 A CA 1.984 53.977 52.037 -0.072 0.000 0.631 85 A CB -0.868 18.071 19.000 -0.102 0.000 0.814 85 A HN 0.250 nan 8.150 nan 0.000 0.446 86 A N -0.459 122.258 122.820 -0.171 0.000 1.855 86 A HA -0.136 4.165 4.320 -0.031 0.000 0.215 86 A C 2.232 179.734 177.584 -0.137 0.000 1.191 86 A CA 1.613 53.474 52.037 -0.293 0.000 0.613 86 A CB -0.596 18.258 19.000 -0.243 0.000 0.829 86 A HN 0.520 nan 8.150 nan 0.000 0.442 87 R N -0.595 119.990 120.500 0.141 0.000 2.112 87 R HA -0.241 4.081 4.340 -0.031 0.000 0.242 87 R C 2.481 178.832 176.300 0.084 0.000 1.137 87 R CA 2.225 58.456 56.100 0.218 0.000 0.944 87 R CB -0.313 30.145 30.300 0.263 0.000 0.857 87 R HN 0.548 nan 8.270 nan 0.000 0.435 88 R N -0.423 120.081 120.500 0.007 0.000 2.096 88 R HA -0.138 4.184 4.340 -0.031 0.000 0.235 88 R C 2.363 178.615 176.300 -0.080 0.000 1.127 88 R CA 1.842 57.924 56.100 -0.029 0.000 0.968 88 R CB -0.340 29.938 30.300 -0.037 0.000 0.861 88 R HN 0.355 nan 8.270 nan 0.000 0.440 89 C N -0.128 119.050 119.300 -0.204 0.000 2.436 89 C HA -0.075 4.366 4.460 -0.031 0.000 0.277 89 C C 2.323 177.186 174.990 -0.212 0.000 1.241 89 C CA 0.549 59.380 59.018 -0.311 0.000 1.721 89 C CB -1.001 26.368 27.740 -0.618 0.000 2.043 89 C HN 0.461 nan 8.230 nan 0.000 0.472 90 F N 0.210 120.145 119.950 -0.025 0.000 2.206 90 F HA -0.020 4.487 4.527 -0.033 0.000 0.298 90 F C 2.089 177.897 175.800 0.014 0.000 1.090 90 F CA 0.879 58.878 58.000 -0.001 0.000 1.323 90 F CB -1.182 37.810 39.000 -0.014 0.000 1.028 90 F HN 0.049 nan 8.300 nan 0.000 0.492 91 L N 0.237 121.565 121.223 0.174 0.000 2.046 91 L HA -0.185 4.136 4.340 -0.031 0.000 0.208 91 L C 2.401 179.305 176.870 0.056 0.000 1.077 91 L CA 1.560 56.455 54.840 0.091 0.000 0.747 91 L CB -1.339 40.754 42.059 0.058 0.000 0.896 91 L HN 0.190 nan 8.230 nan 0.000 0.432 92 E N -0.509 119.713 120.200 0.036 0.000 2.058 92 E HA -0.281 4.050 4.350 -0.031 0.000 0.194 92 E C 2.152 178.777 176.600 0.042 0.000 0.997 92 E CA 1.471 57.883 56.400 0.019 0.000 0.801 92 E CB -0.040 29.656 29.700 -0.006 0.000 0.746 92 E HN 0.538 nan 8.360 nan 0.000 0.450 93 E N 0.595 120.844 120.200 0.082 0.000 2.110 93 E HA -0.255 4.077 4.350 -0.031 0.000 0.193 93 E C 2.249 178.903 176.600 0.090 0.000 0.988 93 E CA 0.734 57.214 56.400 0.133 0.000 0.804 93 E CB -0.092 29.758 29.700 0.250 0.000 0.745 93 E HN 0.109 nan 8.360 nan 0.000 0.458 94 R N 0.407 120.952 120.500 0.076 0.000 2.091 94 R HA -0.154 4.167 4.340 -0.031 0.000 0.238 94 R C 2.048 178.338 176.300 -0.017 0.000 1.136 94 R CA 1.546 57.656 56.100 0.017 0.000 0.959 94 R CB -0.040 30.273 30.300 0.023 0.000 0.856 94 R HN 0.189 nan 8.270 nan 0.000 0.437 95 E N 0.607 120.803 120.200 -0.006 0.000 2.072 95 E HA -0.173 4.158 4.350 -0.031 0.000 0.191 95 E C 2.046 178.623 176.600 -0.038 0.000 0.985 95 E CA 0.624 57.011 56.400 -0.022 0.000 0.801 95 E CB -0.213 29.476 29.700 -0.018 0.000 0.750 95 E HN 0.186 nan 8.360 nan 0.000 0.452 96 L N 1.070 122.278 121.223 -0.026 0.000 1.971 96 L HA -0.211 4.110 4.340 -0.031 0.000 0.215 96 L C 2.497 179.330 176.870 -0.062 0.000 1.072 96 L CA 1.492 56.311 54.840 -0.035 0.000 0.758 96 L CB -1.003 41.075 42.059 0.031 0.000 0.889 96 L HN 0.124 nan 8.230 nan 0.000 0.433 97 L N -1.143 120.021 121.223 -0.099 0.000 2.043 97 L HA -0.271 4.050 4.340 -0.031 0.000 0.212 97 L C 2.515 179.314 176.870 -0.118 0.000 1.075 97 L CA 1.429 56.160 54.840 -0.182 0.000 0.752 97 L CB -0.763 41.144 42.059 -0.252 0.000 0.891 97 L HN 0.361 nan 8.230 nan 0.000 0.432 98 A N -0.618 122.151 122.820 -0.085 0.000 2.131 98 A HA -0.181 4.120 4.320 -0.031 0.000 0.220 98 A C 2.232 179.789 177.584 -0.045 0.000 1.158 98 A CA 1.853 53.855 52.037 -0.059 0.000 0.665 98 A CB -0.482 18.491 19.000 -0.044 0.000 0.795 98 A HN 0.546 nan 8.150 nan 0.000 0.460 99 S N -1.821 113.848 115.700 -0.052 0.000 2.554 99 S HA 0.543 4.995 4.470 -0.031 0.000 0.226 99 S C 0.133 174.718 174.600 -0.026 0.000 0.980 99 S CA -0.521 57.654 58.200 -0.042 0.000 0.939 99 S CB -0.282 62.880 63.200 -0.063 0.000 0.832 99 S HN 0.288 nan 8.310 nan 0.000 0.486 100 L N 1.541 122.747 121.223 -0.029 0.000 2.322 100 L HA 0.592 4.913 4.340 -0.031 0.000 0.269 100 L C -2.325 174.540 176.870 -0.008 0.000 1.012 100 L CA -2.748 52.090 54.840 -0.003 0.000 0.815 100 L CB 1.061 43.117 42.059 -0.006 0.000 1.295 100 L HN -0.010 nan 8.230 nan 0.000 0.438 101 P HA -0.111 nan 4.420 nan 0.000 0.266 101 P C -0.547 176.755 177.300 0.003 0.000 1.180 101 P CA 0.055 63.163 63.100 0.012 0.000 0.765 101 P CB 0.324 32.038 31.700 0.023 0.000 0.806 102 E N 1.896 122.106 120.200 0.016 0.000 2.558 102 E HA -0.098 4.234 4.350 -0.031 0.000 0.255 102 E C -0.560 176.054 176.600 0.023 0.000 0.968 102 E CA 0.416 56.834 56.400 0.029 0.000 0.939 102 E CB 0.049 29.783 29.700 0.057 0.000 0.921 102 E HN 0.225 nan 8.360 nan 0.000 0.477 103 D N 5.863 126.265 120.400 0.003 0.000 2.346 103 D HA 0.237 4.859 4.640 -0.031 0.000 0.255 103 D C -2.163 174.141 176.300 0.007 0.000 1.276 103 D CA -2.170 51.832 54.000 0.002 0.000 0.941 103 D CB 1.508 42.290 40.800 -0.029 0.000 1.199 103 D HN 0.219 nan 8.370 nan 0.000 0.537 104 P HA -0.098 nan 4.420 nan 0.000 0.215 104 P C 1.828 179.189 177.300 0.102 0.000 1.157 104 P CA 0.481 63.705 63.100 0.205 0.000 0.868 104 P CB 0.567 32.381 31.700 0.190 0.000 0.788 105 L N -1.170 120.086 121.223 0.055 0.000 2.083 105 L HA -0.156 4.166 4.340 -0.031 0.000 0.209 105 L C 2.163 179.025 176.870 -0.012 0.000 1.083 105 L CA 1.683 56.540 54.840 0.029 0.000 0.752 105 L CB -0.650 41.424 42.059 0.025 0.000 0.899 105 L HN -0.044 nan 8.230 nan 0.000 0.433 106 A N -0.807 121.994 122.820 -0.031 0.000 1.970 106 A HA -0.007 4.295 4.320 -0.031 0.000 0.216 106 A C 2.385 179.886 177.584 -0.138 0.000 1.170 106 A CA 1.143 53.145 52.037 -0.060 0.000 0.645 106 A CB -0.474 18.523 19.000 -0.005 0.000 0.816 106 A HN 0.486 nan 8.150 nan 0.000 0.447 107 A N -0.588 122.102 122.820 -0.216 0.000 1.877 107 A HA -0.109 4.193 4.320 -0.031 0.000 0.216 107 A C 2.461 179.887 177.584 -0.264 0.000 1.186 107 A CA 2.077 53.876 52.037 -0.397 0.000 0.620 107 A CB -1.014 17.441 19.000 -0.907 0.000 0.822 107 A HN 0.516 nan 8.150 nan 0.000 0.443 108 S N -0.464 115.177 115.700 -0.098 0.000 2.359 108 S HA -0.107 4.344 4.470 -0.031 0.000 0.224 108 S C 2.169 176.798 174.600 0.048 0.000 1.035 108 S CA 1.782 60.006 58.200 0.039 0.000 1.018 108 S CB -0.472 62.781 63.200 0.088 0.000 0.876 108 S HN 0.818 nan 8.310 nan 0.000 0.448 109 A N 1.297 124.120 122.820 0.006 0.000 1.898 109 A HA -0.077 4.224 4.320 -0.031 0.000 0.216 109 A C 1.936 179.606 177.584 0.143 0.000 1.181 109 A CA 1.929 53.992 52.037 0.042 0.000 0.620 109 A CB -1.214 17.728 19.000 -0.097 0.000 0.819 109 A HN 0.706 nan 8.150 nan 0.000 0.442 110 N N 0.278 119.016 118.700 0.064 0.000 2.069 110 N HA -0.118 4.603 4.740 -0.031 0.000 0.191 110 N C 1.757 177.253 175.510 -0.023 0.000 1.031 110 N CA 2.206 55.310 53.050 0.092 0.000 0.852 110 N CB -0.351 38.168 38.487 0.053 0.000 1.018 110 N HN 0.343 nan 8.380 nan 0.000 0.423 111 A N -0.576 122.226 122.820 -0.031 0.000 1.902 111 A HA -0.169 4.132 4.320 -0.031 0.000 0.217 111 A C 2.195 179.725 177.584 -0.090 0.000 1.181 111 A CA 1.516 53.518 52.037 -0.059 0.000 0.623 111 A CB -1.417 17.567 19.000 -0.026 0.000 0.818 111 A HN 0.626 nan 8.150 nan 0.000 0.443 112 Y N 0.834 121.082 120.300 -0.087 0.000 2.151 112 Y HA -0.256 4.276 4.550 -0.030 0.000 0.284 112 Y C 2.310 178.109 175.900 -0.168 0.000 1.166 112 Y CA 2.343 60.421 58.100 -0.036 0.000 1.163 112 Y CB -0.008 38.493 38.460 0.070 0.000 0.974 112 Y HN 0.333 nan 8.280 nan 0.000 0.511 113 E N -0.353 119.710 120.200 -0.229 0.000 2.046 113 E HA -0.132 4.199 4.350 -0.031 0.000 0.190 113 E C 2.501 178.767 176.600 -0.557 0.000 0.982 113 E CA 1.369 57.370 56.400 -0.664 0.000 0.800 113 E CB -0.777 27.894 29.700 -1.716 0.000 0.756 113 E HN 0.420 nan 8.360 nan 0.000 0.449 114 V N 1.990 121.673 119.914 -0.385 0.000 2.332 114 V HA -0.287 3.815 4.120 -0.031 0.000 0.248 114 V C 2.468 178.426 176.094 -0.227 0.000 1.055 114 V CA 1.924 64.127 62.300 -0.161 0.000 1.038 114 V CB -0.971 30.802 31.823 -0.083 0.000 0.651 114 V HN 0.245 nan 8.190 nan 0.000 0.450 115 A N -0.269 122.283 122.820 -0.448 0.000 1.877 115 A HA -0.242 4.060 4.320 -0.031 0.000 0.216 115 A C 2.413 179.628 177.584 -0.615 0.000 1.186 115 A CA 2.602 54.180 52.037 -0.765 0.000 0.620 115 A CB -1.048 16.972 19.000 -1.633 0.000 0.822 115 A HN 0.502 nan 8.150 nan 0.000 0.443 116 T N -0.372 113.881 114.554 -0.501 0.000 2.746 116 T HA -0.118 4.213 4.350 -0.031 0.000 0.267 116 T C 1.888 176.637 174.700 0.082 0.000 1.039 116 T CA 1.475 63.494 62.100 -0.135 0.000 1.142 116 T CB -0.485 68.301 68.868 -0.137 0.000 0.866 116 T HN 0.143 nan 8.240 nan 0.000 0.444 117 V N 1.814 121.814 119.914 0.142 0.000 2.219 117 V HA -0.250 3.851 4.120 -0.031 0.000 0.248 117 V C 2.910 179.144 176.094 0.233 0.000 1.053 117 V CA 2.004 64.501 62.300 0.328 0.000 1.009 117 V CB -1.280 30.780 31.823 0.394 0.000 0.636 117 V HN 0.556 nan 8.190 nan 0.000 0.445 118 A N -0.599 122.315 122.820 0.156 0.000 1.948 118 A HA -0.238 4.064 4.320 -0.031 0.000 0.220 118 A C 2.149 179.782 177.584 0.082 0.000 1.177 118 A CA 2.269 54.390 52.037 0.141 0.000 0.636 118 A CB -0.631 18.383 19.000 0.023 0.000 0.815 118 A HN 0.463 nan 8.150 nan 0.000 0.449 119 L N -0.472 120.760 121.223 0.015 0.000 1.994 119 L HA -0.199 4.123 4.340 -0.031 0.000 0.208 119 L C 2.425 179.250 176.870 -0.076 0.000 1.071 119 L CA 2.757 57.604 54.840 0.010 0.000 0.745 119 L CB -1.014 41.093 42.059 0.080 0.000 0.892 119 L HN 0.663 nan 8.230 nan 0.000 0.431 120 H N -1.036 117.845 119.070 -0.315 0.000 2.319 120 H HA -0.248 4.290 4.556 -0.030 0.000 0.297 120 H C 1.973 176.997 175.328 -0.507 0.000 1.097 120 H CA 2.470 58.125 56.048 -0.656 0.000 1.285 120 H CB -0.292 28.562 29.762 -1.513 0.000 1.368 120 H HN 0.407 nan 8.280 nan 0.000 0.495 121 F N -0.076 119.813 119.950 -0.101 0.000 2.661 121 F HA 0.127 4.635 4.527 -0.031 0.000 0.298 121 F C 2.232 177.968 175.800 -0.106 0.000 1.137 121 F CA 1.182 59.134 58.000 -0.079 0.000 1.454 121 F CB -0.003 39.011 39.000 0.023 0.000 1.103 121 F HN 0.495 nan 8.300 nan 0.000 0.577 122 G N -0.325 108.505 108.800 0.051 0.000 2.176 122 G HA2 -0.271 3.670 3.960 -0.031 0.000 0.232 122 G HA3 -0.271 3.670 3.960 -0.031 0.000 0.232 122 G C 0.176 175.095 174.900 0.031 0.000 0.986 122 G CA 0.100 45.209 45.100 0.014 0.000 0.643 122 G HN 0.307 nan 8.290 nan 0.000 0.522 123 D N 1.332 121.765 120.400 0.055 0.000 2.498 123 D HA 0.347 4.969 4.640 -0.031 0.000 0.229 123 D C 1.987 178.298 176.300 0.018 0.000 1.188 123 D CA -0.283 53.734 54.000 0.029 0.000 1.028 123 D CB -0.464 40.352 40.800 0.027 0.000 1.087 123 D HN 0.367 nan 8.370 nan 0.000 0.510 124 L N 1.737 122.970 121.223 0.016 0.000 2.291 124 L HA -0.013 4.309 4.340 -0.031 0.000 0.214 124 L C 2.344 179.225 176.870 0.019 0.000 1.120 124 L CA 0.707 55.561 54.840 0.022 0.000 0.799 124 L CB -0.354 41.717 42.059 0.020 0.000 0.925 124 L HN 0.315 nan 8.230 nan 0.000 0.446 125 A N 0.816 123.642 122.820 0.009 0.000 1.897 125 A HA -0.012 4.289 4.320 -0.031 0.000 0.215 125 A C 2.445 180.027 177.584 -0.004 0.000 1.181 125 A CA 1.436 53.476 52.037 0.005 0.000 0.620 125 A CB -1.063 17.938 19.000 0.001 0.000 0.821 125 A HN 0.384 nan 8.150 nan 0.000 0.443 126 G N -0.286 108.507 108.800 -0.012 0.000 2.421 126 G HA2 0.004 3.945 3.960 -0.031 0.000 0.216 126 G HA3 0.004 3.945 3.960 -0.031 0.000 0.216 126 G C 1.776 176.636 174.900 -0.067 0.000 1.171 126 G CA 1.522 46.603 45.100 -0.032 0.000 0.775 126 G HN 0.759 nan 8.290 nan 0.000 0.543 127 A N 0.817 123.601 122.820 -0.061 0.000 1.865 127 A HA -0.109 4.192 4.320 -0.031 0.000 0.217 127 A C 2.331 179.897 177.584 -0.029 0.000 1.191 127 A CA 2.116 54.084 52.037 -0.116 0.000 0.623 127 A CB -0.588 18.422 19.000 0.018 0.000 0.826 127 A HN 0.370 nan 8.150 nan 0.000 0.444 128 R N -0.534 120.000 120.500 0.058 0.000 2.083 128 R HA -0.251 4.070 4.340 -0.031 0.000 0.237 128 R C 2.511 178.836 176.300 0.041 0.000 1.137 128 R CA 2.116 58.265 56.100 0.082 0.000 0.951 128 R CB -0.372 29.959 30.300 0.052 0.000 0.851 128 R HN 0.752 nan 8.270 nan 0.000 0.434 129 Q N -0.103 119.699 119.800 0.002 0.000 2.061 129 Q HA -0.208 4.114 4.340 -0.031 0.000 0.204 129 Q C 1.574 177.565 176.000 -0.015 0.000 0.984 129 Q CA 1.890 57.690 55.803 -0.006 0.000 0.846 129 Q CB 0.094 28.824 28.738 -0.014 0.000 0.902 129 Q HN 0.364 nan 8.270 nan 0.000 0.421 130 E N -0.535 119.622 120.200 -0.073 0.000 2.076 130 E HA -0.126 4.206 4.350 -0.031 0.000 0.190 130 E C 1.949 178.504 176.600 -0.076 0.000 0.979 130 E CA 0.752 57.084 56.400 -0.113 0.000 0.807 130 E CB -0.328 29.238 29.700 -0.223 0.000 0.761 130 E HN 0.460 nan 8.360 nan 0.000 0.454 131 Y N 1.906 122.175 120.300 -0.051 0.000 2.151 131 Y HA -0.179 4.352 4.550 -0.032 0.000 0.284 131 Y C 2.321 178.173 175.900 -0.081 0.000 1.166 131 Y CA 1.233 59.295 58.100 -0.064 0.000 1.163 131 Y CB -0.456 37.949 38.460 -0.091 0.000 0.974 131 Y HN 0.150 nan 8.280 nan 0.000 0.511 132 E N -0.167 120.080 120.200 0.078 0.000 2.106 132 E HA -0.218 4.113 4.350 -0.031 0.000 0.192 132 E C 2.220 178.830 176.600 0.016 0.000 0.984 132 E CA 1.189 57.587 56.400 -0.004 0.000 0.806 132 E CB -0.102 29.594 29.700 -0.007 0.000 0.750 132 E HN 0.365 nan 8.360 nan 0.000 0.458 133 K N 0.491 120.926 120.400 0.059 0.000 2.057 133 K HA -0.139 4.162 4.320 -0.031 0.000 0.206 133 K C 2.314 179.039 176.600 0.208 0.000 1.050 133 K CA 1.444 57.814 56.287 0.138 0.000 0.935 133 K CB -0.138 32.445 32.500 0.137 0.000 0.715 133 K HN -0.058 nan 8.250 nan 0.000 0.439 134 S N 0.600 116.383 115.700 0.140 0.000 2.370 134 S HA -0.150 4.301 4.470 -0.031 0.000 0.226 134 S C 1.867 176.534 174.600 0.112 0.000 1.033 134 S CA 1.256 59.549 58.200 0.156 0.000 1.011 134 S CB -0.317 63.013 63.200 0.217 0.000 0.852 134 S HN 0.400 nan 8.310 nan 0.000 0.457 135 L N 2.447 123.684 121.223 0.022 0.000 2.056 135 L HA 0.019 4.341 4.340 -0.031 0.000 0.207 135 L C 2.446 179.281 176.870 -0.059 0.000 1.078 135 L CA 2.132 56.915 54.840 -0.095 0.000 0.749 135 L CB -0.997 40.889 42.059 -0.287 0.000 0.901 135 L HN 0.365 nan 8.230 nan 0.000 0.433 136 V N -2.311 117.578 119.914 -0.041 0.000 2.287 136 V HA -0.322 3.780 4.120 -0.031 0.000 0.248 136 V C 2.299 178.307 176.094 -0.143 0.000 1.053 136 V CA 1.957 64.191 62.300 -0.109 0.000 1.027 136 V CB -1.641 30.080 31.823 -0.171 0.000 0.646 136 V HN 0.457 nan 8.190 nan 0.000 0.447 137 Y N 1.398 121.684 120.300 -0.023 0.000 2.314 137 Y HA 0.198 4.729 4.550 -0.031 0.000 0.293 137 Y C 2.871 178.762 175.900 -0.015 0.000 1.129 137 Y CA 1.470 59.560 58.100 -0.016 0.000 1.201 137 Y CB -0.831 37.621 38.460 -0.012 0.000 0.999 137 Y HN 0.313 nan 8.280 nan 0.000 0.541 138 A N 0.135 123.027 122.820 0.120 0.000 1.892 138 A HA -0.322 3.980 4.320 -0.031 0.000 0.218 138 A C 2.067 179.668 177.584 0.028 0.000 1.188 138 A CA 2.215 54.285 52.037 0.056 0.000 0.631 138 A CB -0.759 18.254 19.000 0.022 0.000 0.822 138 A HN 0.540 nan 8.150 nan 0.000 0.447 139 Q N -1.772 118.028 119.800 0.001 0.000 2.230 139 Q HA -0.175 4.146 4.340 -0.031 0.000 0.202 139 Q C 2.233 178.222 176.000 -0.017 0.000 0.963 139 Q CA 1.367 57.164 55.803 -0.009 0.000 0.866 139 Q CB -0.053 28.671 28.738 -0.023 0.000 0.931 139 Q HN 0.742 nan 8.270 nan 0.000 0.452 140 Q N 0.083 119.863 119.800 -0.033 0.000 2.172 140 Q HA -0.026 4.296 4.340 -0.031 0.000 0.200 140 Q C 1.551 177.557 176.000 0.011 0.000 0.964 140 Q CA 1.414 57.195 55.803 -0.036 0.000 0.855 140 Q CB -0.012 28.669 28.738 -0.095 0.000 0.918 140 Q HN 0.359 nan 8.270 nan 0.000 0.444 141 A N -0.096 122.746 122.820 0.036 0.000 2.178 141 A HA 0.069 4.371 4.320 -0.031 0.000 0.211 141 A C -0.187 177.413 177.584 0.026 0.000 1.157 141 A CA 0.717 52.779 52.037 0.040 0.000 0.780 141 A CB -0.185 18.849 19.000 0.056 0.000 0.828 141 A HN 0.532 nan 8.150 nan 0.000 0.476 142 D N -0.187 120.225 120.400 0.020 0.000 2.723 142 D HA -0.135 4.486 4.640 -0.031 0.000 0.236 142 D C -0.440 175.872 176.300 0.020 0.000 1.138 142 D CA 1.131 55.141 54.000 0.018 0.000 0.676 142 D CB -1.283 39.525 40.800 0.015 0.000 1.069 142 D HN 0.458 nan 8.370 nan 0.000 0.430 143 D N 0.416 120.830 120.400 0.023 0.000 2.427 143 D HA 0.096 4.717 4.640 -0.031 0.000 0.226 143 D C 1.306 177.617 176.300 0.018 0.000 1.076 143 D CA -0.455 53.559 54.000 0.023 0.000 0.849 143 D CB 0.936 41.751 40.800 0.025 0.000 1.052 143 D HN -0.049 nan 8.370 nan 0.000 0.515 144 Q N 2.369 122.181 119.800 0.019 0.000 2.096 144 Q HA -0.107 4.214 4.340 -0.031 0.000 0.204 144 Q C 2.027 178.015 176.000 -0.019 0.000 0.982 144 Q CA 1.184 56.990 55.803 0.005 0.000 0.850 144 Q CB -0.477 28.271 28.738 0.016 0.000 0.901 144 Q HN 0.435 nan 8.270 nan 0.000 0.422 145 V N 1.364 121.296 119.914 0.029 0.000 2.358 145 V HA -0.207 3.894 4.120 -0.031 0.000 0.246 145 V C 2.425 178.530 176.094 0.018 0.000 1.047 145 V CA 1.701 64.049 62.300 0.079 0.000 1.035 145 V CB -1.212 30.694 31.823 0.138 0.000 0.658 145 V HN 0.345 nan 8.190 nan 0.000 0.452 146 A N 0.083 122.903 122.820 0.001 0.000 1.898 146 A HA -0.123 4.178 4.320 -0.031 0.000 0.216 146 A C 2.191 179.761 177.584 -0.024 0.000 1.181 146 A CA 1.702 53.727 52.037 -0.021 0.000 0.620 146 A CB -0.525 18.474 19.000 -0.001 0.000 0.819 146 A HN 0.497 nan 8.150 nan 0.000 0.442 147 I N -0.093 120.467 120.570 -0.017 0.000 2.163 147 I HA -0.313 3.838 4.170 -0.031 0.000 0.243 147 I C 2.960 179.091 176.117 0.024 0.000 1.085 147 I CA 1.218 62.517 61.300 -0.001 0.000 1.347 147 I CB -0.345 37.687 38.000 0.053 0.000 1.044 147 I HN 0.354 nan 8.210 nan 0.000 0.408 148 A N -0.316 122.432 122.820 -0.119 0.000 1.930 148 A HA -0.214 4.087 4.320 -0.031 0.000 0.217 148 A C 2.428 179.918 177.584 -0.157 0.000 1.175 148 A CA 1.750 53.577 52.037 -0.350 0.000 0.627 148 A CB -1.164 17.091 19.000 -1.241 0.000 0.815 148 A HN 0.547 nan 8.150 nan 0.000 0.443 149 C N -1.173 118.105 119.300 -0.037 0.000 2.446 149 C HA 0.129 4.570 4.460 -0.031 0.000 0.277 149 C C 3.318 178.424 174.990 0.193 0.000 1.275 149 C CA 0.620 59.701 59.018 0.104 0.000 1.727 149 C CB -1.227 26.440 27.740 -0.121 0.000 2.010 149 C HN 0.703 nan 8.230 nan 0.000 0.486 150 A N -0.080 122.805 122.820 0.108 0.000 1.908 150 A HA -0.157 4.144 4.320 -0.031 0.000 0.218 150 A C 1.834 179.334 177.584 -0.141 0.000 1.181 150 A CA 1.606 53.685 52.037 0.070 0.000 0.627 150 A CB -0.794 18.180 19.000 -0.044 0.000 0.818 150 A HN 0.494 nan 8.150 nan 0.000 0.445 151 F N -0.286 119.622 119.950 -0.069 0.000 2.186 151 F HA -0.077 4.431 4.527 -0.032 0.000 0.299 151 F C 2.423 178.195 175.800 -0.047 0.000 1.090 151 F CA 1.563 59.487 58.000 -0.127 0.000 1.307 151 F CB -0.340 38.617 39.000 -0.073 0.000 1.019 151 F HN 0.209 nan 8.300 nan 0.000 0.489 152 R N 0.305 120.972 120.500 0.278 0.000 2.073 152 R HA -0.122 4.200 4.340 -0.031 0.000 0.234 152 R C 2.501 178.938 176.300 0.229 0.000 1.134 152 R CA 1.563 57.908 56.100 0.408 0.000 0.952 152 R CB -1.005 29.531 30.300 0.392 0.000 0.850 152 R HN 0.360 nan 8.270 nan 0.000 0.433 153 G N 1.180 109.928 108.800 -0.086 0.000 2.442 153 G HA2 -0.223 3.719 3.960 -0.031 0.000 0.219 153 G HA3 -0.223 3.719 3.960 -0.031 0.000 0.219 153 G C 1.270 175.631 174.900 -0.898 0.000 1.141 153 G CA 0.299 44.959 45.100 -0.733 0.000 0.763 153 G HN 0.180 nan 8.290 nan 0.000 0.554 154 L N 1.539 122.369 121.223 -0.656 0.000 2.046 154 L HA 0.091 4.412 4.340 -0.031 0.000 0.208 154 L C 2.993 179.730 176.870 -0.221 0.000 1.077 154 L CA 1.668 56.239 54.840 -0.448 0.000 0.747 154 L CB -1.345 40.348 42.059 -0.610 0.000 0.896 154 L HN 0.254 nan 8.230 nan 0.000 0.432 155 G N -0.723 107.948 108.800 -0.215 0.000 2.459 155 G HA2 -0.285 3.657 3.960 -0.031 0.000 0.217 155 G HA3 -0.285 3.657 3.960 -0.031 0.000 0.217 155 G C 1.259 175.897 174.900 -0.436 0.000 1.183 155 G CA 0.844 45.573 45.100 -0.618 0.000 0.776 155 G HN 0.359 nan 8.290 nan 0.000 0.552 156 D N 0.180 120.649 120.400 0.115 0.000 2.149 156 D HA -0.114 4.508 4.640 -0.031 0.000 0.198 156 D C 2.344 178.689 176.300 0.074 0.000 0.990 156 D CA 0.665 54.822 54.000 0.261 0.000 0.839 156 D CB -0.371 40.600 40.800 0.286 0.000 0.948 156 D HN 0.257 nan 8.370 nan 0.000 0.460 157 L N 0.651 121.877 121.223 0.005 0.000 2.093 157 L HA -0.015 4.306 4.340 -0.031 0.000 0.208 157 L C 2.072 178.937 176.870 -0.009 0.000 1.085 157 L CA 1.453 56.315 54.840 0.037 0.000 0.755 157 L CB -0.583 41.531 42.059 0.092 0.000 0.904 157 L HN -0.029 nan 8.230 nan 0.000 0.435 158 A N -1.236 121.541 122.820 -0.071 0.000 1.929 158 A HA -0.229 4.072 4.320 -0.031 0.000 0.216 158 A C 2.295 179.811 177.584 -0.115 0.000 1.176 158 A CA 1.467 53.447 52.037 -0.095 0.000 0.628 158 A CB -0.602 18.315 19.000 -0.140 0.000 0.816 158 A HN 0.621 nan 8.150 nan 0.000 0.444 159 Q N -1.056 118.660 119.800 -0.141 0.000 2.096 159 Q HA -0.290 4.031 4.340 -0.031 0.000 0.204 159 Q C 2.192 178.185 176.000 -0.013 0.000 0.982 159 Q CA 1.947 57.711 55.803 -0.065 0.000 0.850 159 Q CB -0.133 28.639 28.738 0.057 0.000 0.901 159 Q HN 0.606 nan 8.270 nan 0.000 0.422 160 Q N 0.715 120.520 119.800 0.008 0.000 2.084 160 Q HA -0.145 4.177 4.340 -0.031 0.000 0.202 160 Q C 1.421 177.422 176.000 0.002 0.000 0.978 160 Q CA 1.689 57.499 55.803 0.011 0.000 0.844 160 Q CB 0.079 28.828 28.738 0.018 0.000 0.898 160 Q HN 0.438 nan 8.270 nan 0.000 0.426 161 E N 0.239 120.436 120.200 -0.005 0.000 2.409 161 E HA -0.087 4.244 4.350 -0.031 0.000 0.198 161 E C -0.393 176.201 176.600 -0.009 0.000 1.024 161 E CA 0.308 56.704 56.400 -0.006 0.000 0.861 161 E CB 0.229 29.924 29.700 -0.008 0.000 0.788 161 E HN 0.083 nan 8.360 nan 0.000 0.521 162 K N 0.649 121.036 120.400 -0.021 0.000 3.181 162 K HA -0.136 4.166 4.320 -0.031 0.000 0.269 162 K C -1.185 175.390 176.600 -0.043 0.000 1.097 162 K CA 0.308 56.578 56.287 -0.028 0.000 0.783 162 K CB -2.251 30.262 32.500 0.022 0.000 1.267 162 K HN 0.123 nan 8.250 nan 0.000 0.484 163 N N 1.461 120.118 118.700 -0.072 0.000 2.816 163 N HA 0.196 4.918 4.740 -0.031 0.000 0.236 163 N C 1.468 176.900 175.510 -0.129 0.000 1.076 163 N CA -0.372 52.626 53.050 -0.087 0.000 0.902 163 N CB 0.625 39.060 38.487 -0.087 0.000 1.149 163 N HN 0.319 nan 8.380 nan 0.000 0.506 164 L N -1.197 119.961 121.223 -0.108 0.000 2.131 164 L HA 0.063 4.384 4.340 -0.031 0.000 0.210 164 L C 1.021 177.820 176.870 -0.119 0.000 1.092 164 L CA 1.304 56.077 54.840 -0.112 0.000 0.759 164 L CB -0.162 41.849 42.059 -0.081 0.000 0.903 164 L HN 0.281 nan 8.230 nan 0.000 0.435 165 L N -0.229 120.924 121.223 -0.117 0.000 2.249 165 L HA 0.011 4.332 4.340 -0.031 0.000 0.207 165 L C 2.739 179.488 176.870 -0.201 0.000 1.090 165 L CA 0.729 55.494 54.840 -0.125 0.000 0.802 165 L CB -0.227 41.777 42.059 -0.091 0.000 0.947 165 L HN 0.334 nan 8.230 nan 0.000 0.453 166 E N 0.707 120.769 120.200 -0.230 0.000 2.058 166 E HA -0.268 4.064 4.350 -0.031 0.000 0.194 166 E C 2.190 178.497 176.600 -0.487 0.000 0.997 166 E CA 1.389 57.575 56.400 -0.357 0.000 0.801 166 E CB 0.004 29.562 29.700 -0.237 0.000 0.746 166 E HN 0.444 nan 8.360 nan 0.000 0.450 167 A N 0.779 123.343 122.820 -0.426 0.000 1.972 167 A HA -0.258 4.043 4.320 -0.031 0.000 0.219 167 A C 2.098 179.281 177.584 -0.668 0.000 1.169 167 A CA 1.732 53.337 52.037 -0.721 0.000 0.635 167 A CB -0.577 17.907 19.000 -0.859 0.000 0.810 167 A HN 0.420 nan 8.150 nan 0.000 0.446 168 Q N -0.281 119.329 119.800 -0.316 0.000 2.046 168 Q HA -0.269 4.052 4.340 -0.031 0.000 0.200 168 Q C 2.362 178.316 176.000 -0.076 0.000 0.975 168 Q CA 1.874 57.627 55.803 -0.083 0.000 0.836 168 Q CB -0.210 28.497 28.738 -0.053 0.000 0.896 168 Q HN 0.919 nan 8.270 nan 0.000 0.428 169 Q N -1.217 118.466 119.800 -0.195 0.000 2.079 169 Q HA -0.212 4.110 4.340 -0.031 0.000 0.200 169 Q C 1.488 177.407 176.000 -0.136 0.000 0.974 169 Q CA 1.747 57.439 55.803 -0.184 0.000 0.840 169 Q CB -0.451 28.134 28.738 -0.255 0.000 0.898 169 Q HN 0.603 nan 8.270 nan 0.000 0.430 170 H N -1.026 117.965 119.070 -0.132 0.000 2.353 170 H HA -0.113 4.424 4.556 -0.031 0.000 0.300 170 H C 1.403 176.746 175.328 0.026 0.000 1.090 170 H CA 1.054 57.051 56.048 -0.085 0.000 1.327 170 H CB 0.051 29.767 29.762 -0.076 0.000 1.383 170 H HN 0.370 nan 8.280 nan 0.000 0.508 171 W N 0.776 122.140 121.300 0.107 0.000 2.436 171 W HA -0.036 4.605 4.660 -0.031 0.000 0.284 171 W C 1.997 178.532 176.519 0.026 0.000 1.225 171 W CA 0.591 57.980 57.345 0.073 0.000 1.271 171 W CB -0.749 28.749 29.460 0.063 0.000 1.114 171 W HN 0.228 nan 8.180 nan 0.000 0.559 172 L N -0.189 121.153 121.223 0.200 0.000 2.056 172 L HA -0.186 4.135 4.340 -0.031 0.000 0.207 172 L C 2.695 179.564 176.870 -0.002 0.000 1.078 172 L CA 1.249 56.139 54.840 0.084 0.000 0.749 172 L CB -0.754 41.327 42.059 0.037 0.000 0.901 172 L HN -0.185 nan 8.230 nan 0.000 0.433 173 R N 0.703 121.144 120.500 -0.097 0.000 2.094 173 R HA -0.209 4.112 4.340 -0.031 0.000 0.239 173 R C 2.239 178.423 176.300 -0.194 0.000 1.137 173 R CA 2.007 57.947 56.100 -0.267 0.000 0.943 173 R CB -0.775 29.128 30.300 -0.661 0.000 0.850 173 R HN 0.335 nan 8.270 nan 0.000 0.433 174 A N 0.778 123.552 122.820 -0.077 0.000 1.883 174 A HA -0.233 4.069 4.320 -0.031 0.000 0.217 174 A C 2.262 179.846 177.584 -0.000 0.000 1.186 174 A CA 1.872 53.876 52.037 -0.055 0.000 0.624 174 A CB -0.774 18.322 19.000 0.160 0.000 0.822 174 A HN 0.506 nan 8.150 nan 0.000 0.444 175 R N -0.284 120.293 120.500 0.128 0.000 2.096 175 R HA -0.216 4.105 4.340 -0.031 0.000 0.240 175 R C 1.491 177.863 176.300 0.119 0.000 1.139 175 R CA 2.191 58.392 56.100 0.167 0.000 0.952 175 R CB -0.568 29.804 30.300 0.120 0.000 0.854 175 R HN 0.467 nan 8.270 nan 0.000 0.436 176 D N 0.785 121.208 120.400 0.038 0.000 2.078 176 D HA -0.159 4.463 4.640 -0.031 0.000 0.193 176 D C 2.071 178.378 176.300 0.013 0.000 0.990 176 D CA 1.228 55.237 54.000 0.015 0.000 0.827 176 D CB -0.260 40.524 40.800 -0.027 0.000 0.975 176 D HN 0.219 nan 8.370 nan 0.000 0.451 177 I N 0.655 121.194 120.570 -0.051 0.000 2.151 177 I HA -0.245 3.906 4.170 -0.031 0.000 0.243 177 I C 2.273 178.397 176.117 0.013 0.000 1.080 177 I CA 1.001 62.256 61.300 -0.075 0.000 1.339 177 I CB -1.080 36.809 38.000 -0.185 0.000 1.039 177 I HN -0.067 nan 8.210 nan 0.000 0.409 178 F N 1.180 121.148 119.950 0.031 0.000 2.333 178 F HA -0.086 4.423 4.527 -0.031 0.000 0.300 178 F C 2.482 178.293 175.800 0.019 0.000 1.083 178 F CA 0.794 58.809 58.000 0.025 0.000 1.395 178 F CB -1.067 37.948 39.000 0.025 0.000 1.056 178 F HN 0.044 nan 8.300 nan 0.000 0.529 179 A N -0.307 122.628 122.820 0.192 0.000 1.930 179 A HA -0.083 4.218 4.320 -0.031 0.000 0.215 179 A C 1.791 179.425 177.584 0.084 0.000 1.176 179 A CA 0.922 53.027 52.037 0.113 0.000 0.632 179 A CB -0.513 18.534 19.000 0.079 0.000 0.819 179 A HN 0.328 nan 8.150 nan 0.000 0.445 180 E N -0.519 119.725 120.200 0.074 0.000 2.445 180 E HA 0.234 4.565 4.350 -0.031 0.000 0.189 180 E C 0.568 177.207 176.600 0.066 0.000 1.069 180 E CA 0.033 56.466 56.400 0.055 0.000 0.871 180 E CB 0.084 29.805 29.700 0.035 0.000 0.991 180 E HN 0.567 nan 8.360 nan 0.000 0.481 181 L N -0.286 120.995 121.223 0.097 0.000 2.966 181 L HA 0.191 4.512 4.340 -0.031 0.000 0.262 181 L C 0.070 176.992 176.870 0.087 0.000 1.165 181 L CA -0.008 54.892 54.840 0.100 0.000 0.978 181 L CB 0.260 42.407 42.059 0.148 0.000 1.337 181 L HN 0.025 nan 8.230 nan 0.000 0.563 182 E N -0.147 120.101 120.200 0.081 0.000 2.883 182 E HA -0.272 4.060 4.350 -0.031 0.000 0.271 182 E C -0.007 176.621 176.600 0.046 0.000 1.049 182 E CA 0.578 57.015 56.400 0.061 0.000 0.817 182 E CB -1.018 28.715 29.700 0.054 0.000 1.407 182 E HN 0.300 nan 8.360 nan 0.000 0.434 183 D N 0.392 120.820 120.400 0.048 0.000 2.489 183 D HA 0.092 4.713 4.640 -0.031 0.000 0.237 183 D C 0.571 176.834 176.300 -0.060 0.000 1.212 183 D CA 0.280 54.261 54.000 -0.031 0.000 1.058 183 D CB 0.301 41.044 40.800 -0.094 0.000 1.098 183 D HN 0.080 nan 8.370 nan 0.000 0.509 184 S N 2.156 117.838 115.700 -0.031 0.000 2.474 184 S HA -0.131 4.321 4.470 -0.031 0.000 0.235 184 S C 1.574 176.144 174.600 -0.051 0.000 0.997 184 S CA 0.403 58.592 58.200 -0.018 0.000 0.949 184 S CB 0.342 63.550 63.200 0.014 0.000 0.766 184 S HN 0.616 nan 8.310 nan 0.000 0.517 185 E N 0.805 120.947 120.200 -0.097 0.000 2.201 185 E HA 0.152 4.483 4.350 -0.031 0.000 0.193 185 E C 2.113 178.606 176.600 -0.179 0.000 0.957 185 E CA 0.513 56.845 56.400 -0.113 0.000 0.858 185 E CB -0.094 29.540 29.700 -0.110 0.000 0.816 185 E HN 0.439 nan 8.360 nan 0.000 0.475 186 A N 1.299 123.935 122.820 -0.306 0.000 1.902 186 A HA -0.146 4.155 4.320 -0.031 0.000 0.217 186 A C 2.403 179.811 177.584 -0.293 0.000 1.181 186 A CA 1.714 53.437 52.037 -0.523 0.000 0.623 186 A CB -1.024 17.191 19.000 -1.309 0.000 0.818 186 A HN 0.285 nan 8.150 nan 0.000 0.443 187 V N -0.606 119.219 119.914 -0.148 0.000 2.392 187 V HA -0.285 3.816 4.120 -0.031 0.000 0.249 187 V C 2.043 178.119 176.094 -0.029 0.000 1.059 187 V CA 2.787 65.089 62.300 0.003 0.000 1.051 187 V CB -1.402 30.446 31.823 0.042 0.000 0.658 187 V HN 0.601 nan 8.190 nan 0.000 0.455 188 N N 0.974 119.637 118.700 -0.061 0.000 2.142 188 N HA -0.173 4.549 4.740 -0.031 0.000 0.186 188 N C 1.856 177.316 175.510 -0.083 0.000 1.023 188 N CA 1.977 54.991 53.050 -0.059 0.000 0.852 188 N CB -0.379 38.078 38.487 -0.051 0.000 0.998 188 N HN 0.691 nan 8.380 nan 0.000 0.424 189 E N -0.406 119.729 120.200 -0.108 0.000 2.118 189 E HA -0.139 4.192 4.350 -0.031 0.000 0.195 189 E C 0.331 176.831 176.600 -0.168 0.000 0.992 189 E CA 0.345 56.671 56.400 -0.125 0.000 0.804 189 E CB 0.018 29.643 29.700 -0.126 0.000 0.741 189 E HN 0.281 nan 8.360 nan 0.000 0.458 193 R N 1.138 121.428 120.500 -0.349 0.000 2.081 193 R HA 0.129 4.450 4.340 -0.031 0.000 0.235 193 R C 2.168 178.235 176.300 -0.389 0.000 1.131 193 R CA 1.374 57.115 56.100 -0.599 0.000 0.960 193 R CB -0.537 28.932 30.300 -1.386 0.000 0.856 193 R HN 0.329 nan 8.270 nan 0.000 0.436 194 L N 0.594 121.680 121.223 -0.230 0.000 1.989 194 L HA -0.192 4.129 4.340 -0.031 0.000 0.211 194 L C 0.452 177.353 176.870 0.051 0.000 1.071 194 L CA 1.261 56.134 54.840 0.054 0.000 0.749 194 L CB -0.513 41.587 42.059 0.069 0.000 0.890 194 L HN 0.152 nan 8.230 nan 0.000 0.431 195 N N 0.549 119.247 118.700 -0.003 0.000 2.892 195 N HA 0.241 4.962 4.740 -0.031 0.000 0.300 195 N C 0.423 175.934 175.510 0.002 0.000 1.211 195 N CA 0.524 53.578 53.050 0.006 0.000 1.158 195 N CB 0.263 38.746 38.487 -0.006 0.000 1.455 195 N HN 0.337 nan 8.380 nan 0.000 0.524 196 G N 0.304 109.121 108.800 0.029 0.000 4.406 196 G HA2 0.040 3.982 3.960 -0.031 0.000 0.212 196 G HA3 0.040 3.982 3.960 -0.031 0.000 0.212 196 G C -0.250 174.683 174.900 0.055 0.000 0.941 196 G CA -0.364 44.756 45.100 0.032 0.000 0.821 196 G HN 0.281 nan 8.290 nan 0.000 0.429 197 L N 2.318 123.576 121.223 0.058 0.000 2.417 197 L HA 0.338 4.659 4.340 -0.031 0.000 0.258 197 L C 1.362 178.234 176.870 0.004 0.000 1.088 197 L CA -0.596 54.258 54.840 0.022 0.000 0.975 197 L CB 1.150 43.235 42.059 0.042 0.000 1.341 197 L HN 0.335 nan 8.230 nan 0.000 0.431 198 E N -0.021 120.187 120.200 0.014 0.000 2.358 198 E HA -0.059 4.273 4.350 -0.031 0.000 0.195 198 E C 0.386 177.054 176.600 0.114 0.000 1.010 198 E CA 0.657 57.092 56.400 0.058 0.000 0.856 198 E CB 0.004 29.749 29.700 0.075 0.000 0.795 198 E HN 0.729 nan 8.360 nan 0.000 0.504 199 H N 0.000 119.086 119.070 0.026 0.000 2.539 199 H HA 0.000 4.538 4.556 -0.031 0.000 0.296 199 H CA 0.000 56.059 56.048 0.019 0.000 1.023 199 H CB 0.000 29.770 29.762 0.014 0.000 1.292 199 H HN 0.000 nan 8.280 nan 0.000 0.496