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 1pdb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.097 176.094 0.004 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 2 G N 1.905 110.706 108.800 0.001 0.000 2.894 2 G HA2 0.564 4.524 3.960 -0.000 0.000 0.164 2 G HA3 0.564 4.524 3.960 -0.000 0.000 0.164 2 G C -0.099 174.800 174.900 -0.001 0.000 1.180 2 G CA -0.009 45.093 45.100 0.004 0.000 0.997 2 G HN 1.711 nan 8.290 nan 0.000 0.572 3 S N 0.731 116.420 115.700 -0.018 0.000 3.350 3 S HA -0.006 4.464 4.470 -0.000 0.000 0.391 3 S C 0.075 174.598 174.600 -0.128 0.000 0.887 3 S CA 0.123 58.291 58.200 -0.054 0.000 2.009 3 S CB -0.557 62.591 63.200 -0.086 0.000 1.135 3 S HN 0.441 nan 8.310 nan 0.000 0.653 4 L N 4.351 125.546 121.223 -0.045 0.000 2.385 4 L HA 0.219 4.559 4.340 -0.000 0.000 0.281 4 L C 0.069 176.846 176.870 -0.155 0.000 1.106 4 L CA 0.380 55.165 54.840 -0.093 0.000 0.856 4 L CB 0.189 42.246 42.059 -0.003 0.000 1.186 4 L HN 0.461 nan 8.230 nan 0.000 0.453 5 N N 3.436 121.930 118.700 -0.344 0.000 2.442 5 N HA 0.303 5.043 4.740 -0.000 0.000 0.274 5 N C -1.290 174.170 175.510 -0.083 0.000 1.002 5 N CA -0.389 52.381 53.050 -0.467 0.000 0.910 5 N CB 1.607 38.986 38.487 -1.847 0.000 1.244 5 N HN 0.408 nan 8.380 nan 0.000 0.492 6 C N 2.783 122.188 119.300 0.175 0.000 2.295 6 C HA 0.515 4.975 4.460 -0.000 0.000 0.331 6 C C 0.719 175.957 174.990 0.414 0.000 1.280 6 C CA -0.782 58.416 59.018 0.300 0.000 1.746 6 C CB -0.228 27.641 27.740 0.215 0.000 2.328 6 C HN 0.590 nan 8.230 nan 0.000 0.521 7 I N 5.030 125.894 120.570 0.490 0.000 2.418 7 I HA 0.679 4.849 4.170 -0.000 0.000 0.287 7 I C -1.059 175.232 176.117 0.290 0.000 1.008 7 I CA -0.068 61.509 61.300 0.462 0.000 1.104 7 I CB 1.079 39.372 38.000 0.488 0.000 1.264 7 I HN 0.522 nan 8.210 nan 0.000 0.438 8 V N 5.128 125.104 119.914 0.104 0.000 3.049 8 V HA 0.770 4.890 4.120 -0.000 0.000 0.309 8 V C -0.377 175.714 176.094 -0.005 0.000 1.148 8 V CA -0.815 61.460 62.300 -0.043 0.000 0.990 8 V CB 1.584 33.065 31.823 -0.569 0.000 1.039 8 V HN 0.777 nan 8.190 nan 0.000 0.430 9 A N 2.197 125.042 122.820 0.041 0.000 2.318 9 A HA 0.958 5.278 4.320 -0.000 0.000 0.317 9 A C -0.614 176.966 177.584 -0.007 0.000 1.159 9 A CA -0.628 51.389 52.037 -0.033 0.000 0.799 9 A CB 1.494 20.505 19.000 0.018 0.000 1.194 9 A HN 1.546 nan 8.150 nan 0.000 0.479 10 V N 0.869 120.703 119.914 -0.133 0.000 2.864 10 V HA 0.844 4.964 4.120 -0.000 0.000 0.314 10 V C 0.491 176.530 176.094 -0.092 0.000 1.073 10 V CA -0.320 61.986 62.300 0.010 0.000 0.956 10 V CB 1.241 33.064 31.823 0.001 0.000 1.023 10 V HN 1.132 nan 8.190 nan 0.000 0.435 11 S N 1.290 117.078 115.700 0.146 0.000 2.666 11 S HA 0.309 4.778 4.470 -0.000 0.000 0.279 11 S C 0.602 175.280 174.600 0.130 0.000 1.149 11 S CA -0.529 57.766 58.200 0.159 0.000 1.020 11 S CB 0.878 64.401 63.200 0.539 0.000 1.127 11 S HN 0.732 nan 8.310 nan 0.000 0.537 12 Q N 0.647 120.509 119.800 0.103 0.000 2.432 12 Q HA -0.008 4.332 4.340 -0.000 0.000 0.205 12 Q C 1.097 177.162 176.000 0.108 0.000 0.945 12 Q CA 0.928 56.775 55.803 0.073 0.000 0.924 12 Q CB -0.414 28.335 28.738 0.019 0.000 1.016 12 Q HN 0.925 nan 8.270 nan 0.000 0.503 13 N N -0.760 118.040 118.700 0.167 0.000 2.251 13 N HA 0.044 4.783 4.740 -0.000 0.000 0.217 13 N C 0.240 175.932 175.510 0.304 0.000 1.124 13 N CA -0.086 53.077 53.050 0.187 0.000 0.843 13 N CB 0.341 38.936 38.487 0.179 0.000 1.024 13 N HN -0.084 nan 8.380 nan 0.000 0.501 14 M N -1.379 118.410 119.600 0.316 0.000 2.872 14 M HA -0.142 4.338 4.480 -0.000 0.000 0.183 14 M C 0.548 177.179 176.300 0.552 0.000 0.631 14 M CA 0.723 56.258 55.300 0.392 0.000 0.672 14 M CB -2.591 30.219 32.600 0.351 0.000 2.432 14 M HN 0.384 nan 8.290 nan 0.000 0.376 15 G N 1.331 110.439 108.800 0.514 0.000 2.569 15 G HA2 0.504 4.464 3.960 -0.000 0.000 0.249 15 G HA3 0.504 4.464 3.960 -0.000 0.000 0.249 15 G C 1.064 176.103 174.900 0.232 0.000 1.216 15 G CA 0.001 45.181 45.100 0.134 0.000 0.845 15 G HN 0.753 nan 8.290 nan 0.000 0.568 16 I N -1.346 119.267 120.570 0.072 0.000 4.327 16 I HA 0.528 4.698 4.170 -0.000 0.000 0.331 16 I C 0.540 176.602 176.117 -0.091 0.000 1.348 16 I CA -0.108 61.292 61.300 0.167 0.000 1.152 16 I CB 0.759 38.913 38.000 0.256 0.000 1.151 16 I HN 0.587 nan 8.210 nan 0.000 0.410 17 G N 1.218 109.876 108.800 -0.237 0.000 2.677 17 G HA2 0.570 4.530 3.960 -0.000 0.000 0.291 17 G HA3 0.570 4.530 3.960 -0.000 0.000 0.291 17 G C -1.855 172.871 174.900 -0.291 0.000 1.435 17 G CA -0.617 44.315 45.100 -0.279 0.000 0.826 17 G HN 0.050 nan 8.290 nan 0.000 0.491 18 K N 0.883 121.129 120.400 -0.256 0.000 2.635 18 K HA 0.212 4.532 4.320 -0.000 0.000 0.266 18 K C -0.518 175.988 176.600 -0.157 0.000 1.033 18 K CA -0.755 55.417 56.287 -0.192 0.000 0.919 18 K CB 1.048 33.446 32.500 -0.169 0.000 1.289 18 K HN 0.551 nan 8.250 nan 0.000 0.463 19 N N 1.481 120.116 118.700 -0.109 0.000 2.727 19 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 19 N C 0.421 175.879 175.510 -0.086 0.000 1.048 19 N CA 1.562 54.563 53.050 -0.082 0.000 0.714 19 N CB -1.514 36.927 38.487 -0.077 0.000 0.959 19 N HN 1.089 nan 8.380 nan 0.000 0.544 20 G N -1.327 107.421 108.800 -0.088 0.000 2.283 20 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.280 20 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.280 20 G C -0.252 174.584 174.900 -0.105 0.000 1.029 20 G CA 0.832 45.887 45.100 -0.075 0.000 0.840 20 G HN 0.781 nan 8.290 nan 0.000 0.505 21 D N -1.264 119.043 120.400 -0.155 0.000 2.732 21 D HA 0.640 5.279 4.640 -0.000 0.000 0.292 21 D C 0.540 176.651 176.300 -0.315 0.000 1.135 21 D CA -0.509 53.369 54.000 -0.203 0.000 1.071 21 D CB 1.029 41.724 40.800 -0.175 0.000 1.457 21 D HN 0.564 nan 8.370 nan 0.000 0.547 22 L N -1.163 119.786 121.223 -0.457 0.000 2.343 22 L HA 0.628 4.968 4.340 -0.000 0.000 0.275 22 L C -2.001 174.301 176.870 -0.946 0.000 1.056 22 L CA -1.606 52.719 54.840 -0.858 0.000 0.804 22 L CB 1.758 43.198 42.059 -1.033 0.000 1.203 22 L HN 0.133 nan 8.230 nan 0.000 0.440 23 P HA -0.037 nan 4.420 nan 0.000 0.216 23 P C -0.551 176.286 177.300 -0.772 0.000 1.153 23 P CA 1.167 63.829 63.100 -0.730 0.000 0.848 23 P CB 0.032 31.482 31.700 -0.417 0.000 0.787 24 W N -0.861 119.960 121.300 -0.798 0.000 2.213 24 W HA 0.545 5.204 4.660 -0.001 0.000 0.356 24 W C -2.370 173.868 176.519 -0.467 0.000 1.273 24 W CA -2.815 53.891 57.345 -1.064 0.000 1.391 24 W CB -1.671 27.152 29.460 -1.062 0.000 1.187 24 W HN -0.264 nan 8.180 nan 0.000 0.649 25 P HA 0.108 nan 4.420 nan 0.000 0.272 25 P C -2.280 175.022 177.300 0.003 0.000 1.254 25 P CA -1.036 62.042 63.100 -0.036 0.000 0.795 25 P CB -0.317 31.399 31.700 0.026 0.000 1.022 26 P HA 0.265 nan 4.420 nan 0.000 0.286 26 P C -0.776 176.355 177.300 -0.280 0.000 1.269 26 P CA 0.048 63.072 63.100 -0.127 0.000 0.787 26 P CB 0.666 32.401 31.700 0.058 0.000 0.920 27 L N 4.639 125.511 121.223 -0.586 0.000 2.335 27 L HA 0.329 4.669 4.340 -0.000 0.000 0.268 27 L C 1.514 177.959 176.870 -0.708 0.000 1.037 27 L CA -0.650 53.903 54.840 -0.478 0.000 0.895 27 L CB 0.848 42.669 42.059 -0.397 0.000 1.266 27 L HN 0.219 nan 8.230 nan 0.000 0.439 28 R N 0.567 120.820 120.500 -0.410 0.000 2.211 28 R HA -0.150 4.190 4.340 -0.000 0.000 0.240 28 R C 1.545 177.891 176.300 0.077 0.000 1.144 28 R CA 1.395 57.459 56.100 -0.061 0.000 0.992 28 R CB -0.328 30.017 30.300 0.076 0.000 0.869 28 R HN 0.580 nan 8.270 nan 0.000 0.462 29 N N -0.360 118.354 118.700 0.024 0.000 2.415 29 N HA -0.079 4.661 4.740 -0.000 0.000 0.176 29 N C 1.277 176.892 175.510 0.174 0.000 1.042 29 N CA 0.068 53.199 53.050 0.135 0.000 0.902 29 N CB 0.214 38.808 38.487 0.178 0.000 0.986 29 N HN 0.176 nan 8.380 nan 0.000 0.447 30 E N 0.741 120.936 120.200 -0.008 0.000 2.122 30 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 30 E C 1.308 178.077 176.600 0.281 0.000 0.977 30 E CA 0.736 57.122 56.400 -0.023 0.000 0.820 30 E CB 0.068 29.525 29.700 -0.405 0.000 0.770 30 E HN 0.184 nan 8.360 nan 0.000 0.462 31 F N 1.404 121.448 119.950 0.157 0.000 2.134 31 F HA -0.045 4.482 4.527 -0.001 0.000 0.299 31 F C 2.503 178.447 175.800 0.241 0.000 1.097 31 F CA 0.903 59.018 58.000 0.192 0.000 1.264 31 F CB -0.598 38.466 39.000 0.107 0.000 1.001 31 F HN 0.002 nan 8.300 nan 0.000 0.479 32 R N -1.280 119.443 120.500 0.372 0.000 2.090 32 R HA -0.177 4.162 4.340 -0.000 0.000 0.228 32 R C 2.206 178.615 176.300 0.183 0.000 1.110 32 R CA 1.364 57.595 56.100 0.218 0.000 0.973 32 R CB -0.998 29.404 30.300 0.171 0.000 0.869 32 R HN 0.355 nan 8.270 nan 0.000 0.440 33 Y N 1.055 121.416 120.300 0.100 0.000 2.128 33 Y HA -0.329 4.221 4.550 -0.001 0.000 0.284 33 Y C 2.162 178.030 175.900 -0.053 0.000 1.154 33 Y CA 1.579 59.672 58.100 -0.012 0.000 1.149 33 Y CB -0.360 38.095 38.460 -0.007 0.000 0.976 33 Y HN -0.011 nan 8.280 nan 0.000 0.505 34 F N 1.629 121.621 119.950 0.070 0.000 2.027 34 F HA -0.384 4.142 4.527 -0.000 0.000 0.297 34 F C 2.339 177.986 175.800 -0.256 0.000 1.129 34 F CA 2.455 60.401 58.000 -0.090 0.000 1.195 34 F CB -1.027 38.023 39.000 0.083 0.000 0.960 34 F HN 0.144 nan 8.300 nan 0.000 0.485 35 Q N 0.450 120.016 119.800 -0.390 0.000 2.045 35 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 35 Q C 2.512 178.243 176.000 -0.448 0.000 0.991 35 Q CA 2.096 57.646 55.803 -0.421 0.000 0.851 35 Q CB -0.884 27.797 28.738 -0.095 0.000 0.911 35 Q HN 0.516 nan 8.270 nan 0.000 0.418 36 R N -0.269 120.036 120.500 -0.325 0.000 2.073 36 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 36 R C 2.303 178.341 176.300 -0.437 0.000 1.134 36 R CA 1.505 57.432 56.100 -0.288 0.000 0.952 36 R CB -0.167 30.032 30.300 -0.170 0.000 0.850 36 R HN 0.156 nan 8.270 nan 0.000 0.433 37 M N 0.111 119.311 119.600 -0.667 0.000 2.073 37 M HA -0.167 4.312 4.480 -0.000 0.000 0.258 37 M C 2.162 177.731 176.300 -1.218 0.000 1.070 37 M CA 2.443 57.170 55.300 -0.956 0.000 1.103 37 M CB -0.422 31.404 32.600 -1.290 0.000 1.321 37 M HN 0.264 nan 8.290 nan 0.000 0.405 38 T N -4.629 109.125 114.554 -1.334 0.000 3.081 38 T HA 0.055 4.404 4.350 -0.000 0.000 0.255 38 T C 1.461 175.746 174.700 -0.691 0.000 1.113 38 T CA 1.208 62.511 62.100 -1.329 0.000 1.082 38 T CB -0.460 67.632 68.868 -1.293 0.000 0.939 38 T HN 0.362 nan 8.240 nan 0.000 0.506 39 T N 1.845 116.089 114.554 -0.518 0.000 2.980 39 T HA 0.097 4.447 4.350 -0.000 0.000 0.239 39 T C 0.706 175.291 174.700 -0.193 0.000 1.011 39 T CA 0.591 62.518 62.100 -0.289 0.000 1.171 39 T CB -0.728 68.002 68.868 -0.229 0.000 0.873 39 T HN 0.445 nan 8.240 nan 0.000 0.431 40 T N 3.617 118.057 114.554 -0.190 0.000 2.466 40 T HA 0.037 4.387 4.350 -0.000 0.000 0.234 40 T C 0.093 174.766 174.700 -0.045 0.000 1.069 40 T CA 0.101 62.140 62.100 -0.102 0.000 1.271 40 T CB -0.263 68.548 68.868 -0.094 0.000 1.048 40 T HN 0.247 nan 8.240 nan 0.000 0.487 41 S N 2.227 117.913 115.700 -0.023 0.000 2.442 41 S HA 0.371 4.840 4.470 -0.000 0.000 0.297 41 S C 1.279 175.888 174.600 0.015 0.000 1.131 41 S CA -0.733 57.473 58.200 0.009 0.000 1.092 41 S CB 0.716 63.919 63.200 0.005 0.000 0.998 41 S HN 0.687 nan 8.310 nan 0.000 0.478 42 S N 3.576 119.294 115.700 0.030 0.000 2.562 42 S HA 0.147 4.616 4.470 -0.000 0.000 0.221 42 S C 0.558 175.170 174.600 0.020 0.000 0.975 42 S CA -0.214 58.003 58.200 0.027 0.000 0.918 42 S CB -0.067 63.158 63.200 0.041 0.000 0.772 42 S HN 0.522 nan 8.310 nan 0.000 0.531 43 V N 1.415 121.339 119.914 0.017 0.000 2.994 43 V HA 0.324 4.444 4.120 -0.000 0.000 0.318 43 V C 0.256 176.357 176.094 0.011 0.000 1.085 43 V CA -0.953 61.355 62.300 0.013 0.000 0.998 43 V CB 1.951 33.782 31.823 0.014 0.000 1.063 43 V HN 0.247 nan 8.190 nan 0.000 0.447 44 E N 2.446 122.651 120.200 0.009 0.000 2.401 44 E HA 0.205 4.555 4.350 -0.000 0.000 0.203 44 E C 0.732 177.337 176.600 0.008 0.000 1.229 44 E CA 0.781 57.186 56.400 0.007 0.000 1.000 44 E CB -0.284 29.419 29.700 0.006 0.000 1.052 44 E HN 0.896 nan 8.360 nan 0.000 0.497 45 G N 0.605 109.411 108.800 0.010 0.000 3.442 45 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.224 45 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.224 45 G C -0.188 174.721 174.900 0.016 0.000 0.988 45 G CA -0.704 44.403 45.100 0.012 0.000 1.133 45 G HN -0.004 nan 8.290 nan 0.000 0.659 46 K N -0.390 120.020 120.400 0.016 0.000 2.312 46 K HA 0.798 5.118 4.320 -0.000 0.000 0.236 46 K C -0.404 176.207 176.600 0.019 0.000 1.079 46 K CA -0.797 55.502 56.287 0.020 0.000 0.900 46 K CB 1.606 34.118 32.500 0.019 0.000 1.297 46 K HN 0.159 nan 8.250 nan 0.000 0.498 47 Q N 0.507 120.320 119.800 0.022 0.000 2.418 47 Q HA 0.298 4.638 4.340 -0.000 0.000 0.282 47 Q C -1.325 174.689 176.000 0.023 0.000 1.044 47 Q CA -1.001 54.812 55.803 0.017 0.000 0.813 47 Q CB 2.063 30.812 28.738 0.019 0.000 1.428 47 Q HN 0.447 nan 8.270 nan 0.000 0.402 48 N N 1.203 119.917 118.700 0.025 0.000 2.525 48 N HA 0.261 5.001 4.740 -0.000 0.000 0.271 48 N C -0.870 174.660 175.510 0.035 0.000 1.194 48 N CA -0.336 52.754 53.050 0.066 0.000 0.964 48 N CB 0.612 39.177 38.487 0.130 0.000 1.126 48 N HN 0.366 nan 8.380 nan 0.000 0.452 49 L N 1.632 122.885 121.223 0.050 0.000 2.309 49 L HA 0.506 4.845 4.340 -0.000 0.000 0.282 49 L C -0.647 176.259 176.870 0.060 0.000 1.036 49 L CA -0.902 53.945 54.840 0.012 0.000 0.806 49 L CB 1.234 43.274 42.059 -0.031 0.000 1.220 49 L HN 0.350 nan 8.230 nan 0.000 0.429 50 V N 3.644 123.583 119.914 0.042 0.000 2.448 50 V HA 0.649 4.769 4.120 -0.000 0.000 0.295 50 V C -0.282 175.849 176.094 0.062 0.000 1.025 50 V CA -0.624 61.728 62.300 0.087 0.000 0.859 50 V CB 1.326 33.193 31.823 0.073 0.000 0.988 50 V HN 0.702 nan 8.190 nan 0.000 0.431 51 I N 7.271 127.889 120.570 0.080 0.000 2.418 51 I HA 0.659 4.828 4.170 -0.000 0.000 0.287 51 I C -0.137 176.013 176.117 0.055 0.000 1.008 51 I CA -0.423 60.901 61.300 0.040 0.000 1.104 51 I CB 1.895 39.904 38.000 0.015 0.000 1.264 51 I HN 0.845 nan 8.210 nan 0.000 0.438 52 M N 4.934 124.551 119.600 0.028 0.000 2.755 52 M HA 0.682 5.161 4.480 -0.000 0.000 0.273 52 M C -0.745 175.542 176.300 -0.021 0.000 1.278 52 M CA -0.471 54.837 55.300 0.013 0.000 0.819 52 M CB 1.461 34.105 32.600 0.073 0.000 1.694 52 M HN 0.452 nan 8.290 nan 0.000 0.460 53 G N 1.038 109.816 108.800 -0.036 0.000 2.537 53 G HA2 0.373 4.332 3.960 -0.000 0.000 0.273 53 G HA3 0.373 4.332 3.960 -0.000 0.000 0.273 53 G C 0.482 175.390 174.900 0.013 0.000 1.189 53 G CA -0.131 44.952 45.100 -0.029 0.000 0.881 53 G HN 0.992 nan 8.290 nan 0.000 0.535 54 K N 0.178 120.584 120.400 0.010 0.000 2.026 54 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 54 K C 2.088 178.802 176.600 0.190 0.000 1.048 54 K CA 0.886 57.196 56.287 0.038 0.000 0.929 54 K CB -0.172 32.374 32.500 0.076 0.000 0.713 54 K HN 0.256 nan 8.250 nan 0.000 0.439 55 K N 1.337 121.845 120.400 0.179 0.000 2.000 55 K HA -0.151 4.169 4.320 -0.000 0.000 0.218 55 K C 2.226 178.919 176.600 0.156 0.000 1.053 55 K CA 2.399 58.802 56.287 0.192 0.000 0.946 55 K CB -1.026 31.528 32.500 0.089 0.000 0.723 55 K HN 0.294 nan 8.250 nan 0.000 0.446 56 T N 1.216 115.818 114.554 0.081 0.000 2.680 56 T HA -0.220 4.129 4.350 -0.000 0.000 0.268 56 T C 1.384 176.113 174.700 0.047 0.000 1.033 56 T CA 1.755 63.876 62.100 0.034 0.000 1.152 56 T CB -0.452 68.427 68.868 0.019 0.000 0.859 56 T HN 0.532 nan 8.240 nan 0.000 0.452 57 W N 0.812 122.028 121.300 -0.140 0.000 2.355 57 W HA -0.159 4.501 4.660 -0.001 0.000 0.309 57 W C 1.772 178.150 176.519 -0.234 0.000 1.206 57 W CA 0.833 58.035 57.345 -0.238 0.000 1.284 57 W CB -0.773 28.441 29.460 -0.410 0.000 1.145 57 W HN 0.318 nan 8.180 nan 0.000 0.502 58 F N 1.477 121.393 119.950 -0.057 0.000 2.102 58 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 58 F C 2.859 178.524 175.800 -0.226 0.000 1.105 58 F CA 1.752 59.644 58.000 -0.180 0.000 1.239 58 F CB -0.898 38.131 39.000 0.048 0.000 0.991 58 F HN -0.279 nan 8.300 nan 0.000 0.474 59 S N 0.223 115.927 115.700 0.008 0.000 2.461 59 S HA -0.148 4.321 4.470 -0.000 0.000 0.246 59 S C 0.764 175.269 174.600 -0.157 0.000 1.007 59 S CA 0.665 58.824 58.200 -0.068 0.000 0.976 59 S CB -0.656 62.501 63.200 -0.072 0.000 0.763 59 S HN 0.090 nan 8.310 nan 0.000 0.508 60 I N 1.233 121.661 120.570 -0.237 0.000 2.488 60 I HA 0.254 4.424 4.170 -0.000 0.000 0.299 60 I C -2.460 173.491 176.117 -0.276 0.000 0.984 60 I CA -2.776 58.351 61.300 -0.289 0.000 1.250 60 I CB 1.173 38.965 38.000 -0.348 0.000 1.389 60 I HN -0.199 nan 8.210 nan 0.000 0.488 61 P HA -0.051 nan 4.420 nan 0.000 0.262 61 P C 0.263 177.441 177.300 -0.203 0.000 1.199 61 P CA 0.129 63.118 63.100 -0.185 0.000 0.763 61 P CB 0.487 32.088 31.700 -0.166 0.000 0.790 62 E N 5.658 125.757 120.200 -0.169 0.000 2.136 62 E HA -0.336 4.014 4.350 -0.000 0.000 0.208 62 E C 1.058 177.576 176.600 -0.136 0.000 1.035 62 E CA 2.337 58.647 56.400 -0.150 0.000 0.838 62 E CB -0.660 28.998 29.700 -0.070 0.000 0.748 62 E HN 0.386 nan 8.360 nan 0.000 0.459 63 K N -0.399 119.938 120.400 -0.105 0.000 2.551 63 K HA 0.119 4.439 4.320 -0.000 0.000 0.192 63 K C 0.932 177.471 176.600 -0.101 0.000 1.027 63 K CA 0.796 57.035 56.287 -0.081 0.000 1.059 63 K CB 0.189 32.654 32.500 -0.059 0.000 0.831 63 K HN 0.098 nan 8.250 nan 0.000 0.508 64 N N 1.008 119.617 118.700 -0.152 0.000 2.250 64 N HA 0.028 4.768 4.740 -0.000 0.000 0.190 64 N C -0.445 174.977 175.510 -0.146 0.000 1.116 64 N CA 0.077 53.039 53.050 -0.146 0.000 0.881 64 N CB 0.491 38.869 38.487 -0.182 0.000 1.006 64 N HN 0.429 nan 8.380 nan 0.000 0.491 65 R N 1.345 121.718 120.500 -0.212 0.000 2.637 65 R HA 0.520 4.860 4.340 -0.000 0.000 0.291 65 R C -2.805 173.435 176.300 -0.101 0.000 0.963 65 R CA -1.408 54.538 56.100 -0.257 0.000 0.901 65 R CB 1.375 31.263 30.300 -0.685 0.000 1.160 65 R HN -0.224 nan 8.270 nan 0.000 0.457 66 P HA -0.016 nan 4.420 nan 0.000 0.268 66 P C -0.439 176.900 177.300 0.064 0.000 1.208 66 P CA -0.128 63.092 63.100 0.200 0.000 0.777 66 P CB 0.616 32.524 31.700 0.347 0.000 0.875 67 L N 2.282 123.535 121.223 0.049 0.000 2.325 67 L HA 0.129 4.469 4.340 -0.000 0.000 0.284 67 L C 0.979 177.842 176.870 -0.011 0.000 1.089 67 L CA -0.557 54.287 54.840 0.006 0.000 0.836 67 L CB -0.144 41.931 42.059 0.026 0.000 1.184 67 L HN 0.231 nan 8.230 nan 0.000 0.444 68 K N 1.891 122.288 120.400 -0.006 0.000 2.336 68 K HA 0.272 4.592 4.320 -0.000 0.000 0.262 68 K C 1.127 177.708 176.600 -0.032 0.000 0.992 68 K CA 0.558 56.846 56.287 0.001 0.000 0.927 68 K CB 0.180 32.683 32.500 0.005 0.000 0.956 68 K HN 0.718 nan 8.250 nan 0.000 0.495 69 G N 1.074 109.868 108.800 -0.011 0.000 2.179 69 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.257 69 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.257 69 G C -0.453 174.420 174.900 -0.045 0.000 1.010 69 G CA 0.491 45.577 45.100 -0.024 0.000 0.736 69 G HN 0.448 nan 8.290 nan 0.000 0.513 70 R N -1.330 119.140 120.500 -0.051 0.000 2.536 70 R HA 0.470 4.810 4.340 -0.000 0.000 0.269 70 R C -0.255 175.933 176.300 -0.186 0.000 1.113 70 R CA -0.969 55.078 56.100 -0.089 0.000 0.948 70 R CB 1.251 31.484 30.300 -0.111 0.000 1.237 70 R HN 0.165 nan 8.270 nan 0.000 0.441 71 I N 2.507 122.988 120.570 -0.148 0.000 2.529 71 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 71 I C -0.101 175.876 176.117 -0.234 0.000 1.082 71 I CA -0.021 61.132 61.300 -0.244 0.000 1.406 71 I CB 0.664 38.690 38.000 0.042 0.000 1.405 71 I HN 0.615 nan 8.210 nan 0.000 0.548 72 N N 6.393 124.893 118.700 -0.333 0.000 2.461 72 N HA 0.626 5.366 4.740 -0.000 0.000 0.284 72 N C -1.270 174.245 175.510 0.008 0.000 1.049 72 N CA -0.857 52.142 53.050 -0.085 0.000 0.889 72 N CB 1.864 40.342 38.487 -0.016 0.000 1.365 72 N HN 0.446 nan 8.380 nan 0.000 0.499 73 L N 2.370 123.602 121.223 0.016 0.000 2.317 73 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 73 L C -1.004 175.818 176.870 -0.080 0.000 1.024 73 L CA -0.873 53.969 54.840 0.004 0.000 0.810 73 L CB 1.485 43.545 42.059 0.002 0.000 1.240 73 L HN 0.443 nan 8.230 nan 0.000 0.427 74 V N 5.315 125.129 119.914 -0.165 0.000 2.513 74 V HA 0.355 4.474 4.120 -0.000 0.000 0.299 74 V C 0.031 176.055 176.094 -0.116 0.000 1.035 74 V CA -0.761 61.416 62.300 -0.204 0.000 0.889 74 V CB 1.717 33.283 31.823 -0.428 0.000 0.988 74 V HN 0.545 nan 8.190 nan 0.000 0.440 75 L N 3.322 124.497 121.223 -0.080 0.000 2.281 75 L HA 0.468 4.808 4.340 -0.000 0.000 0.285 75 L C 0.222 177.060 176.870 -0.054 0.000 1.074 75 L CA 0.384 55.191 54.840 -0.054 0.000 0.817 75 L CB 1.375 43.408 42.059 -0.044 0.000 1.168 75 L HN 0.741 nan 8.230 nan 0.000 0.434 76 S N 2.692 118.365 115.700 -0.045 0.000 2.737 76 S HA 0.274 4.743 4.470 -0.000 0.000 0.269 76 S C 0.485 175.074 174.600 -0.018 0.000 1.150 76 S CA -0.715 57.465 58.200 -0.034 0.000 1.077 76 S CB 1.348 64.519 63.200 -0.048 0.000 1.075 76 S HN 0.753 nan 8.310 nan 0.000 0.476 77 R N 2.901 123.396 120.500 -0.008 0.000 2.073 77 R HA 0.168 4.507 4.340 -0.000 0.000 0.229 77 R C 1.459 177.760 176.300 0.002 0.000 1.120 77 R CA 1.520 57.619 56.100 -0.002 0.000 0.967 77 R CB -0.040 30.261 30.300 0.002 0.000 0.862 77 R HN 0.598 nan 8.270 nan 0.000 0.436 78 E N 0.121 120.324 120.200 0.005 0.000 2.445 78 E HA 0.069 4.419 4.350 -0.000 0.000 0.189 78 E C -0.809 175.796 176.600 0.009 0.000 1.069 78 E CA 0.067 56.472 56.400 0.009 0.000 0.871 78 E CB 0.209 29.919 29.700 0.016 0.000 0.991 78 E HN 0.264 nan 8.360 nan 0.000 0.481 79 L N 0.123 121.348 121.223 0.003 0.000 2.445 79 L HA 0.315 4.655 4.340 -0.000 0.000 0.262 79 L C 0.506 177.373 176.870 -0.006 0.000 0.974 79 L CA -0.842 54.001 54.840 0.004 0.000 0.822 79 L CB 1.554 43.620 42.059 0.011 0.000 1.339 79 L HN -0.346 nan 8.230 nan 0.000 0.409 80 K N 0.997 121.395 120.400 -0.003 0.000 2.519 80 K HA 0.032 4.351 4.320 -0.000 0.000 0.196 80 K C -0.040 176.549 176.600 -0.019 0.000 1.041 80 K CA 1.058 57.340 56.287 -0.009 0.000 0.954 80 K CB 0.094 32.591 32.500 -0.006 0.000 0.774 80 K HN 0.639 nan 8.250 nan 0.000 0.480 81 E N 0.200 120.386 120.200 -0.022 0.000 2.343 81 E HA 0.179 4.529 4.350 -0.000 0.000 0.286 81 E C -2.766 173.785 176.600 -0.081 0.000 0.915 81 E CA -2.173 54.201 56.400 -0.043 0.000 0.784 81 E CB 1.452 31.136 29.700 -0.027 0.000 1.251 81 E HN -0.185 nan 8.360 nan 0.000 0.407 82 P HA 0.058 nan 4.420 nan 0.000 0.255 82 P C -2.477 174.702 177.300 -0.202 0.000 1.173 82 P CA -0.682 62.294 63.100 -0.207 0.000 0.780 82 P CB -0.522 31.069 31.700 -0.181 0.000 0.758 83 P HA -0.046 nan 4.420 nan 0.000 0.269 83 P C 0.207 177.508 177.300 0.001 0.000 1.205 83 P CA 0.241 63.281 63.100 -0.100 0.000 0.780 83 P CB 0.331 31.877 31.700 -0.256 0.000 0.858 84 Q N 0.667 120.572 119.800 0.174 0.000 2.255 84 Q HA 0.278 4.618 4.340 -0.000 0.000 0.280 84 Q C 1.186 177.392 176.000 0.343 0.000 1.068 84 Q CA 1.363 57.272 55.803 0.177 0.000 0.911 84 Q CB -0.542 28.286 28.738 0.150 0.000 1.157 84 Q HN 0.781 nan 8.270 nan 0.000 0.380 85 G N 2.144 111.094 108.800 0.250 0.000 2.259 85 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 85 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 85 G C 0.134 175.274 174.900 0.400 0.000 1.001 85 G CA -0.211 45.113 45.100 0.374 0.000 0.627 85 G HN 0.947 nan 8.290 nan 0.000 0.501 86 A N -0.055 122.783 122.820 0.031 0.000 2.445 86 A HA 0.592 4.912 4.320 -0.000 0.000 0.242 86 A C 0.876 178.485 177.584 0.041 0.000 1.075 86 A CA 1.030 52.911 52.037 -0.260 0.000 0.777 86 A CB 0.136 18.682 19.000 -0.757 0.000 1.013 86 A HN 0.512 nan 8.150 nan 0.000 0.493 87 H N -0.165 118.847 119.070 -0.097 0.000 2.595 87 H HA 0.443 4.999 4.556 -0.000 0.000 0.265 87 H C -0.815 174.296 175.328 -0.362 0.000 0.953 87 H CA 0.425 56.408 56.048 -0.108 0.000 1.197 87 H CB 0.149 29.987 29.762 0.127 0.000 1.438 87 H HN 0.540 nan 8.280 nan 0.000 0.531 88 F N -1.155 118.790 119.950 -0.007 0.000 2.799 88 F HA 0.351 4.878 4.527 -0.000 0.000 0.316 88 F C -1.355 174.377 175.800 -0.113 0.000 1.155 88 F CA -0.938 57.032 58.000 -0.051 0.000 0.916 88 F CB 1.906 40.892 39.000 -0.023 0.000 1.294 88 F HN -0.241 nan 8.300 nan 0.000 0.447 89 L N 0.827 122.137 121.223 0.146 0.000 2.424 89 L HA 0.884 5.224 4.340 -0.000 0.000 0.258 89 L C -1.377 175.523 176.870 0.050 0.000 0.995 89 L CA -0.095 54.758 54.840 0.023 0.000 0.821 89 L CB 2.303 44.338 42.059 -0.040 0.000 1.383 89 L HN 0.664 nan 8.230 nan 0.000 0.410 90 S N 1.444 117.150 115.700 0.010 0.000 2.537 90 S HA 0.436 4.906 4.470 -0.000 0.000 0.270 90 S C -0.135 174.461 174.600 -0.007 0.000 1.142 90 S CA -0.833 57.371 58.200 0.006 0.000 0.870 90 S CB 2.108 65.306 63.200 -0.003 0.000 1.112 90 S HN 0.617 nan 8.310 nan 0.000 0.466 91 R N 1.382 121.880 120.500 -0.003 0.000 2.240 91 R HA 0.210 4.550 4.340 -0.000 0.000 0.203 91 R C 0.780 177.076 176.300 -0.006 0.000 1.011 91 R CA 0.589 56.686 56.100 -0.005 0.000 1.007 91 R CB 0.023 30.323 30.300 0.000 0.000 0.911 91 R HN 0.760 nan 8.270 nan 0.000 0.468 92 S N -2.091 113.605 115.700 -0.008 0.000 2.579 92 S HA 0.201 4.671 4.470 -0.000 0.000 0.272 92 S C 0.458 175.046 174.600 -0.020 0.000 1.141 92 S CA -0.923 57.272 58.200 -0.009 0.000 0.843 92 S CB 1.048 64.249 63.200 0.001 0.000 1.122 92 S HN -0.029 nan 8.310 nan 0.000 0.468 93 L N 1.482 122.688 121.223 -0.029 0.000 2.043 93 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 93 L C 1.820 178.659 176.870 -0.050 0.000 1.075 93 L CA 2.288 57.094 54.840 -0.056 0.000 0.752 93 L CB -1.105 40.903 42.059 -0.085 0.000 0.891 93 L HN 0.858 nan 8.230 nan 0.000 0.432 94 D N -0.244 120.145 120.400 -0.019 0.000 2.218 94 D HA -0.189 4.451 4.640 -0.000 0.000 0.204 94 D C 1.370 177.671 176.300 0.001 0.000 0.976 94 D CA 1.581 55.587 54.000 0.010 0.000 0.853 94 D CB -0.194 40.635 40.800 0.048 0.000 0.939 94 D HN 0.642 nan 8.370 nan 0.000 0.481 95 D N 1.168 121.564 120.400 -0.008 0.000 2.289 95 D HA -0.017 4.623 4.640 -0.000 0.000 0.207 95 D C 2.007 178.288 176.300 -0.032 0.000 0.966 95 D CA 0.344 54.338 54.000 -0.010 0.000 0.868 95 D CB 0.059 40.858 40.800 -0.002 0.000 0.943 95 D HN 0.102 nan 8.370 nan 0.000 0.514 96 A N 1.865 124.660 122.820 -0.041 0.000 1.855 96 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 96 A C 2.213 179.751 177.584 -0.078 0.000 1.191 96 A CA 0.832 52.828 52.037 -0.069 0.000 0.613 96 A CB -0.433 18.529 19.000 -0.063 0.000 0.829 96 A HN 0.100 nan 8.150 nan 0.000 0.442 97 L N 0.410 121.601 121.223 -0.053 0.000 2.395 97 L HA -0.088 4.252 4.340 -0.000 0.000 0.218 97 L C 2.160 179.013 176.870 -0.028 0.000 1.130 97 L CA 1.863 56.680 54.840 -0.038 0.000 0.826 97 L CB -1.507 40.544 42.059 -0.014 0.000 0.941 97 L HN 0.625 nan 8.230 nan 0.000 0.451 98 K N 0.591 120.976 120.400 -0.024 0.000 2.217 98 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 98 K C 1.848 178.425 176.600 -0.038 0.000 1.051 98 K CA 0.782 57.058 56.287 -0.018 0.000 0.952 98 K CB -0.366 32.130 32.500 -0.006 0.000 0.736 98 K HN 0.260 nan 8.250 nan 0.000 0.453 99 L N 1.746 122.924 121.223 -0.074 0.000 2.450 99 L HA -0.065 4.275 4.340 -0.000 0.000 0.224 99 L C 1.785 178.594 176.870 -0.101 0.000 1.149 99 L CA 0.798 55.576 54.840 -0.104 0.000 0.816 99 L CB -1.327 40.600 42.059 -0.219 0.000 0.932 99 L HN 0.201 nan 8.230 nan 0.000 0.449 100 T N 0.190 114.696 114.554 -0.081 0.000 2.652 100 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 100 T C 1.602 176.281 174.700 -0.035 0.000 1.039 100 T CA 1.729 63.793 62.100 -0.061 0.000 1.153 100 T CB -0.132 68.713 68.868 -0.039 0.000 0.863 100 T HN 0.327 nan 8.240 nan 0.000 0.428 101 E N 0.740 120.927 120.200 -0.022 0.000 2.481 101 E HA 0.125 4.475 4.350 -0.000 0.000 0.195 101 E C 0.862 177.458 176.600 -0.007 0.000 1.047 101 E CA 0.099 56.494 56.400 -0.010 0.000 0.867 101 E CB 0.043 29.741 29.700 -0.003 0.000 0.858 101 E HN 0.435 nan 8.360 nan 0.000 0.513 102 Q N 0.827 120.619 119.800 -0.014 0.000 2.373 102 Q HA 0.045 4.385 4.340 -0.000 0.000 0.255 102 Q C -1.580 174.423 176.000 0.005 0.000 0.980 102 Q CA -1.292 54.509 55.803 -0.004 0.000 0.882 102 Q CB 0.704 29.435 28.738 -0.012 0.000 1.249 102 Q HN 0.071 nan 8.270 nan 0.000 0.438 103 P HA -0.126 nan 4.420 nan 0.000 0.226 103 P C 0.585 177.908 177.300 0.038 0.000 1.153 103 P CA 0.889 64.003 63.100 0.023 0.000 0.777 103 P CB 0.521 32.236 31.700 0.025 0.000 0.794 104 E N 0.168 120.395 120.200 0.045 0.000 2.021 104 E HA -0.144 4.206 4.350 -0.000 0.000 0.200 104 E C 1.558 178.206 176.600 0.081 0.000 1.015 104 E CA 1.322 57.774 56.400 0.087 0.000 0.824 104 E CB -0.678 29.069 29.700 0.078 0.000 0.762 104 E HN 0.169 nan 8.360 nan 0.000 0.454 105 L N -1.169 120.049 121.223 -0.007 0.000 3.229 105 L HA 0.433 4.772 4.340 -0.000 0.000 0.286 105 L C 1.165 178.015 176.870 -0.033 0.000 1.239 105 L CA 0.308 55.118 54.840 -0.051 0.000 1.035 105 L CB 0.394 42.314 42.059 -0.232 0.000 1.408 105 L HN 0.157 nan 8.230 nan 0.000 0.593 106 A N 0.066 122.879 122.820 -0.011 0.000 1.858 106 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 106 A C 1.813 179.399 177.584 0.003 0.000 1.190 106 A CA 2.033 54.067 52.037 -0.005 0.000 0.617 106 A CB -0.594 18.407 19.000 0.002 0.000 0.827 106 A HN 0.601 nan 8.150 nan 0.000 0.443 107 N N -1.192 117.516 118.700 0.013 0.000 2.362 107 N HA 0.046 4.785 4.740 -0.000 0.000 0.211 107 N C 0.866 176.388 175.510 0.020 0.000 1.170 107 N CA 0.039 53.099 53.050 0.016 0.000 0.828 107 N CB -0.067 38.431 38.487 0.018 0.000 1.034 107 N HN 0.523 nan 8.380 nan 0.000 0.475 108 K N -0.495 119.916 120.400 0.018 0.000 2.290 108 K HA 0.115 4.434 4.320 -0.000 0.000 0.225 108 K C 0.440 177.050 176.600 0.017 0.000 1.060 108 K CA -0.172 56.131 56.287 0.026 0.000 0.903 108 K CB -0.278 32.247 32.500 0.041 0.000 1.158 108 K HN -0.088 nan 8.250 nan 0.000 0.460 109 V N 3.167 123.082 119.914 0.002 0.000 2.644 109 V HA -0.124 3.996 4.120 -0.000 0.000 0.305 109 V C 0.290 176.390 176.094 0.010 0.000 1.053 109 V CA 0.816 63.115 62.300 -0.002 0.000 1.186 109 V CB 0.829 32.634 31.823 -0.031 0.000 0.895 109 V HN 0.404 nan 8.190 nan 0.000 0.490 110 D N 4.517 124.931 120.400 0.023 0.000 2.928 110 D HA 0.204 4.844 4.640 -0.000 0.000 0.265 110 D C 0.530 176.851 176.300 0.035 0.000 1.542 110 D CA 0.556 54.575 54.000 0.031 0.000 1.133 110 D CB 0.311 41.135 40.800 0.040 0.000 1.057 110 D HN 0.564 nan 8.370 nan 0.000 0.331 111 M N 1.355 120.996 119.600 0.067 0.000 2.318 111 M HA 0.292 4.772 4.480 -0.000 0.000 0.347 111 M C -0.394 175.940 176.300 0.056 0.000 1.175 111 M CA -0.950 54.386 55.300 0.060 0.000 1.075 111 M CB 2.596 35.294 32.600 0.163 0.000 1.614 111 M HN 0.017 nan 8.290 nan 0.000 0.456 112 V N 1.555 121.439 119.914 -0.050 0.000 2.398 112 V HA 0.599 4.719 4.120 -0.000 0.000 0.286 112 V C -2.089 173.932 176.094 -0.122 0.000 1.026 112 V CA -0.269 62.020 62.300 -0.019 0.000 0.868 112 V CB 1.009 32.816 31.823 -0.026 0.000 0.982 112 V HN 0.881 nan 8.190 nan 0.000 0.443 113 W N 5.101 126.398 121.300 -0.005 0.000 2.683 113 W HA 0.712 5.372 4.660 -0.001 0.000 0.329 113 W C -0.753 175.799 176.519 0.054 0.000 1.037 113 W CA -0.765 56.590 57.345 0.016 0.000 1.232 113 W CB 1.959 31.393 29.460 -0.043 0.000 1.390 113 W HN 0.415 nan 8.180 nan 0.000 0.465 114 I N 4.463 125.227 120.570 0.323 0.000 2.312 114 I HA 0.065 4.235 4.170 -0.000 0.000 0.291 114 I C 0.950 177.312 176.117 0.409 0.000 1.031 114 I CA -0.618 60.849 61.300 0.278 0.000 1.293 114 I CB 0.832 38.980 38.000 0.247 0.000 1.403 114 I HN 0.440 nan 8.210 nan 0.000 0.484 115 V N 3.503 123.606 119.914 0.316 0.000 3.621 115 V HA 0.792 4.912 4.120 -0.000 0.000 0.285 115 V C 0.710 176.934 176.094 0.217 0.000 1.346 115 V CA 0.422 62.936 62.300 0.356 0.000 1.104 115 V CB -0.662 31.396 31.823 0.392 0.000 0.913 115 V HN 1.027 nan 8.190 nan 0.000 0.432 116 G N -1.150 107.628 108.800 -0.036 0.000 2.423 116 G HA2 0.415 4.374 3.960 -0.000 0.000 0.684 116 G HA3 0.415 4.374 3.960 -0.000 0.000 0.684 116 G C -0.170 174.503 174.900 -0.379 0.000 1.309 116 G CA -0.253 44.529 45.100 -0.529 0.000 0.950 116 G HN 1.132 nan 8.290 nan 0.000 0.587 117 G N -1.198 107.359 108.800 -0.404 0.000 2.795 117 G HA2 0.746 4.706 3.960 -0.000 0.000 0.267 117 G HA3 0.746 4.706 3.960 -0.000 0.000 0.267 117 G C 1.608 176.194 174.900 -0.523 0.000 1.362 117 G CA 0.992 45.775 45.100 -0.528 0.000 1.048 117 G HN 2.036 nan 8.290 nan 0.000 0.547 118 S N 0.021 115.742 115.700 0.034 0.000 2.461 118 S HA -0.340 4.129 4.470 -0.000 0.000 0.266 118 S C 2.353 177.054 174.600 0.169 0.000 1.138 118 S CA 2.812 61.212 58.200 0.333 0.000 1.146 118 S CB -1.128 62.210 63.200 0.230 0.000 1.042 118 S HN 1.064 nan 8.310 nan 0.000 0.448 119 S N 1.409 117.131 115.700 0.037 0.000 2.436 119 S HA 0.084 4.554 4.470 -0.000 0.000 0.228 119 S C 1.956 176.557 174.600 0.001 0.000 1.014 119 S CA 0.644 58.858 58.200 0.024 0.000 0.950 119 S CB -0.566 62.640 63.200 0.011 0.000 0.784 119 S HN 0.791 nan 8.310 nan 0.000 0.504 120 V N -0.275 119.598 119.914 -0.068 0.000 2.649 120 V HA 0.066 4.186 4.120 -0.000 0.000 0.248 120 V C 1.841 177.935 176.094 0.000 0.000 1.054 120 V CA 0.718 62.975 62.300 -0.071 0.000 1.073 120 V CB -0.996 30.763 31.823 -0.107 0.000 0.699 120 V HN 0.507 nan 8.190 nan 0.000 0.463 121 Y N 0.874 121.226 120.300 0.085 0.000 2.133 121 Y HA -0.086 4.463 4.550 -0.001 0.000 0.287 121 Y C 2.775 178.711 175.900 0.061 0.000 1.134 121 Y CA 2.026 60.197 58.100 0.119 0.000 1.133 121 Y CB -0.199 38.396 38.460 0.224 0.000 0.987 121 Y HN 0.148 nan 8.280 nan 0.000 0.502 122 K N 0.320 120.842 120.400 0.204 0.000 2.113 122 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 122 K C 1.768 178.415 176.600 0.079 0.000 1.047 122 K CA 1.913 58.252 56.287 0.086 0.000 0.928 122 K CB -0.095 32.435 32.500 0.049 0.000 0.716 122 K HN 0.436 nan 8.250 nan 0.000 0.446 123 E N -0.066 120.179 120.200 0.074 0.000 2.016 123 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 123 E C 2.055 178.705 176.600 0.083 0.000 0.985 123 E CA 0.832 57.269 56.400 0.062 0.000 0.802 123 E CB -0.132 29.586 29.700 0.030 0.000 0.762 123 E HN 0.299 nan 8.360 nan 0.000 0.448 124 A N 1.433 124.293 122.820 0.066 0.000 1.881 124 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 124 A C 2.228 179.904 177.584 0.153 0.000 1.215 124 A CA 2.222 54.294 52.037 0.059 0.000 0.648 124 A CB -0.800 18.251 19.000 0.085 0.000 0.832 124 A HN 0.241 nan 8.150 nan 0.000 0.455 125 M N -0.853 118.849 119.600 0.170 0.000 2.144 125 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 125 M C 1.647 178.098 176.300 0.251 0.000 1.067 125 M CA 1.747 57.174 55.300 0.211 0.000 1.095 125 M CB -0.283 32.369 32.600 0.087 0.000 1.365 125 M HN 0.459 nan 8.290 nan 0.000 0.406 126 N N -0.949 117.857 118.700 0.175 0.000 2.416 126 N HA -0.085 4.655 4.740 -0.000 0.000 0.177 126 N C 0.450 176.047 175.510 0.146 0.000 1.036 126 N CA 0.397 53.528 53.050 0.136 0.000 0.901 126 N CB -0.223 38.326 38.487 0.102 0.000 0.976 126 N HN 0.440 nan 8.380 nan 0.000 0.444 127 H N 2.190 121.295 119.070 0.059 0.000 2.732 127 H HA 0.151 4.707 4.556 -0.001 0.000 0.351 127 H C -2.289 173.053 175.328 0.024 0.000 1.090 127 H CA -1.286 54.785 56.048 0.038 0.000 1.431 127 H CB 0.865 30.651 29.762 0.040 0.000 1.447 127 H HN -0.058 nan 8.280 nan 0.000 0.582 128 P HA 0.099 nan 4.420 nan 0.000 0.268 128 P C 0.457 177.606 177.300 -0.250 0.000 1.208 128 P CA 1.102 64.033 63.100 -0.281 0.000 0.777 128 P CB 0.280 31.816 31.700 -0.274 0.000 0.875 129 G N 0.424 109.159 108.800 -0.108 0.000 2.527 129 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.227 129 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.227 129 G C -0.788 174.115 174.900 0.005 0.000 1.291 129 G CA -0.237 44.853 45.100 -0.016 0.000 0.904 129 G HN 0.818 nan 8.290 nan 0.000 0.577 130 H N 0.472 119.546 119.070 0.006 0.000 2.819 130 H HA 0.646 5.201 4.556 -0.000 0.000 0.303 130 H C 0.136 175.500 175.328 0.059 0.000 1.058 130 H CA -0.098 55.963 56.048 0.022 0.000 1.471 130 H CB 0.424 30.195 29.762 0.015 0.000 1.480 130 H HN 0.517 nan 8.280 nan 0.000 0.517 131 L N 4.780 125.681 121.223 -0.537 0.000 2.393 131 L HA 0.486 4.826 4.340 -0.000 0.000 0.260 131 L C -1.055 175.681 176.870 -0.223 0.000 1.002 131 L CA -0.765 53.981 54.840 -0.156 0.000 0.818 131 L CB 2.176 44.282 42.059 0.079 0.000 1.369 131 L HN 0.698 nan 8.230 nan 0.000 0.412 132 K N 3.352 123.701 120.400 -0.085 0.000 2.545 132 K HA 0.513 4.833 4.320 -0.000 0.000 0.252 132 K C -1.492 175.064 176.600 -0.073 0.000 0.948 132 K CA -0.796 55.411 56.287 -0.132 0.000 0.827 132 K CB 2.050 34.464 32.500 -0.145 0.000 1.128 132 K HN 0.203 nan 8.250 nan 0.000 0.429 133 L N 4.091 125.246 121.223 -0.113 0.000 2.295 133 L HA 0.528 4.868 4.340 -0.000 0.000 0.285 133 L C -0.596 176.261 176.870 -0.021 0.000 1.035 133 L CA -0.466 54.370 54.840 -0.007 0.000 0.806 133 L CB 0.176 42.168 42.059 -0.112 0.000 1.214 133 L HN 0.427 nan 8.230 nan 0.000 0.426 134 F N 2.631 122.657 119.950 0.126 0.000 2.460 134 F HA 0.570 5.097 4.527 -0.000 0.000 0.341 134 F C 0.105 176.018 175.800 0.188 0.000 1.130 134 F CA -0.928 57.204 58.000 0.219 0.000 0.962 134 F CB 1.830 41.022 39.000 0.320 0.000 1.171 134 F HN 0.012 nan 8.300 nan 0.000 0.436 135 V N 2.624 122.726 119.914 0.312 0.000 2.487 135 V HA 0.423 4.543 4.120 -0.000 0.000 0.298 135 V C -0.201 175.989 176.094 0.160 0.000 1.028 135 V CA -0.657 61.730 62.300 0.144 0.000 0.860 135 V CB 2.075 33.930 31.823 0.054 0.000 0.991 135 V HN 0.739 nan 8.190 nan 0.000 0.427 136 T N 4.993 119.595 114.554 0.080 0.000 2.743 136 T HA 0.293 4.643 4.350 -0.000 0.000 0.293 136 T C 0.263 174.857 174.700 -0.176 0.000 0.945 136 T CA -0.331 61.710 62.100 -0.099 0.000 1.030 136 T CB 0.423 69.166 68.868 -0.209 0.000 0.912 136 T HN 0.468 nan 8.240 nan 0.000 0.483 137 R N 4.284 124.690 120.500 -0.157 0.000 2.891 137 R HA 0.233 4.573 4.340 -0.000 0.000 0.248 137 R C 0.015 176.224 176.300 -0.151 0.000 1.439 137 R CA -0.508 55.525 56.100 -0.112 0.000 1.288 137 R CB -0.880 29.393 30.300 -0.046 0.000 1.212 137 R HN 0.598 nan 8.270 nan 0.000 0.605 138 I N 4.387 124.813 120.570 -0.241 0.000 2.517 138 I HA 0.002 4.171 4.170 -0.000 0.000 0.285 138 I C 0.641 176.697 176.117 -0.102 0.000 1.106 138 I CA 0.202 61.357 61.300 -0.242 0.000 1.402 138 I CB 0.680 38.371 38.000 -0.514 0.000 1.399 138 I HN 0.451 nan 8.210 nan 0.000 0.535 139 M N 7.367 126.926 119.600 -0.068 0.000 3.706 139 M HA 0.107 4.587 4.480 -0.000 0.000 0.204 139 M C -0.084 176.159 176.300 -0.095 0.000 1.455 139 M CA 0.576 55.837 55.300 -0.066 0.000 1.659 139 M CB -0.405 32.156 32.600 -0.065 0.000 1.076 139 M HN 0.590 nan 8.290 nan 0.000 0.577 140 Q N 0.702 120.421 119.800 -0.134 0.000 2.913 140 Q HA 0.145 4.485 4.340 -0.000 0.000 0.213 140 Q C -2.187 173.609 176.000 -0.340 0.000 0.981 140 Q CA -0.888 54.750 55.803 -0.274 0.000 1.133 140 Q CB 0.933 29.462 28.738 -0.348 0.000 1.839 140 Q HN 0.452 nan 8.270 nan 0.000 0.540 141 D N 2.527 122.786 120.400 -0.235 0.000 2.253 141 D HA 0.692 5.331 4.640 -0.000 0.000 0.249 141 D C -0.727 175.472 176.300 -0.169 0.000 1.049 141 D CA -0.058 53.904 54.000 -0.063 0.000 0.929 141 D CB 0.737 41.573 40.800 0.061 0.000 1.176 141 D HN 0.314 nan 8.370 nan 0.000 0.437 142 F N -0.946 119.103 119.950 0.165 0.000 2.631 142 F HA 0.311 4.838 4.527 -0.001 0.000 0.328 142 F C 0.722 176.609 175.800 0.145 0.000 1.067 142 F CA -1.319 56.777 58.000 0.159 0.000 0.969 142 F CB 1.283 40.420 39.000 0.228 0.000 1.332 142 F HN 0.177 nan 8.300 nan 0.000 0.490 143 E N 1.475 121.857 120.200 0.302 0.000 2.265 143 E HA 0.279 4.629 4.350 -0.000 0.000 0.272 143 E C -1.065 175.603 176.600 0.114 0.000 1.067 143 E CA 0.171 56.685 56.400 0.189 0.000 0.900 143 E CB 0.968 30.745 29.700 0.128 0.000 1.017 143 E HN 0.592 nan 8.360 nan 0.000 0.431 144 S N 2.403 118.152 115.700 0.081 0.000 2.634 144 S HA 0.238 4.708 4.470 -0.000 0.000 0.296 144 S C 0.157 174.597 174.600 -0.266 0.000 1.104 144 S CA -0.846 57.236 58.200 -0.197 0.000 0.920 144 S CB 1.392 64.352 63.200 -0.399 0.000 1.111 144 S HN 0.557 nan 8.310 nan 0.000 0.493 145 D N -0.596 119.618 120.400 -0.309 0.000 2.417 145 D HA 0.132 4.771 4.640 -0.000 0.000 0.207 145 D C 0.154 176.316 176.300 -0.229 0.000 1.075 145 D CA 0.248 54.164 54.000 -0.140 0.000 0.851 145 D CB 0.027 40.797 40.800 -0.049 0.000 0.976 145 D HN 0.416 nan 8.370 nan 0.000 0.505 146 T N -0.530 113.696 114.554 -0.546 0.000 2.908 146 T HA 0.632 4.982 4.350 -0.000 0.000 0.290 146 T C -0.719 173.441 174.700 -0.901 0.000 1.034 146 T CA -0.691 61.152 62.100 -0.428 0.000 1.010 146 T CB 1.518 70.304 68.868 -0.137 0.000 1.068 146 T HN -0.073 nan 8.240 nan 0.000 0.481 147 F N 0.666 120.691 119.950 0.124 0.000 2.611 147 F HA 0.684 5.212 4.527 0.001 0.000 0.324 147 F C -0.490 175.442 175.800 0.220 0.000 1.061 147 F CA -1.623 56.472 58.000 0.160 0.000 0.954 147 F CB 1.288 40.354 39.000 0.110 0.000 1.301 147 F HN 0.596 nan 8.300 nan 0.000 0.482 148 F N 4.665 124.788 119.950 0.288 0.000 2.408 148 F HA 0.653 5.180 4.527 0.000 0.000 0.344 148 F C -2.489 173.391 175.800 0.134 0.000 1.112 148 F CA -2.904 55.198 58.000 0.171 0.000 1.096 148 F CB 0.764 39.797 39.000 0.054 0.000 1.129 148 F HN 0.146 nan 8.300 nan 0.000 0.486 149 P HA 0.038 nan 4.420 nan 0.000 0.273 149 P C -1.150 175.629 177.300 -0.868 0.000 1.250 149 P CA -0.225 62.543 63.100 -0.554 0.000 0.793 149 P CB 0.495 31.967 31.700 -0.380 0.000 1.011 150 E N 0.684 120.616 120.200 -0.447 0.000 2.366 150 E HA 0.083 4.433 4.350 -0.000 0.000 0.266 150 E C -0.429 176.021 176.600 -0.250 0.000 1.015 150 E CA 0.160 56.398 56.400 -0.269 0.000 0.906 150 E CB -0.740 28.874 29.700 -0.143 0.000 0.979 150 E HN 0.236 nan 8.360 nan 0.000 0.443 151 I N 4.517 124.973 120.570 -0.190 0.000 2.357 151 I HA 0.002 4.172 4.170 -0.000 0.000 0.300 151 I C 0.352 176.470 176.117 0.001 0.000 1.159 151 I CA -0.233 60.972 61.300 -0.159 0.000 1.339 151 I CB -0.084 37.736 38.000 -0.300 0.000 1.458 151 I HN 0.494 nan 8.210 nan 0.000 0.577 152 D N 6.877 127.328 120.400 0.084 0.000 2.422 152 D HA -0.080 4.560 4.640 -0.000 0.000 0.283 152 D C 1.081 177.469 176.300 0.146 0.000 1.428 152 D CA 0.427 54.493 54.000 0.109 0.000 1.117 152 D CB 0.549 41.423 40.800 0.124 0.000 1.120 152 D HN 0.484 nan 8.370 nan 0.000 0.543 153 L N 2.424 123.708 121.223 0.103 0.000 2.633 153 L HA -0.066 4.273 4.340 -0.000 0.000 0.235 153 L C 1.920 178.827 176.870 0.062 0.000 1.163 153 L CA 0.396 55.301 54.840 0.108 0.000 0.859 153 L CB -0.089 42.025 42.059 0.092 0.000 0.973 153 L HN 0.329 nan 8.230 nan 0.000 0.451 154 E N 0.898 121.119 120.200 0.035 0.000 2.385 154 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 154 E C 1.550 178.127 176.600 -0.038 0.000 1.013 154 E CA 0.687 57.088 56.400 0.002 0.000 0.866 154 E CB 0.435 30.136 29.700 0.002 0.000 0.832 154 E HN 0.567 nan 8.360 nan 0.000 0.500 155 K N -1.741 118.617 120.400 -0.069 0.000 2.443 155 K HA 0.087 4.406 4.320 -0.000 0.000 0.200 155 K C 0.283 176.663 176.600 -0.367 0.000 1.278 155 K CA -0.113 56.032 56.287 -0.236 0.000 0.925 155 K CB 0.355 32.639 32.500 -0.361 0.000 1.225 155 K HN -0.108 nan 8.250 nan 0.000 0.514 156 Y N 2.113 122.430 120.300 0.029 0.000 2.310 156 Y HA 0.321 4.871 4.550 -0.001 0.000 0.326 156 Y C 0.270 176.248 175.900 0.130 0.000 1.151 156 Y CA -0.643 57.503 58.100 0.077 0.000 1.195 156 Y CB 0.997 39.490 38.460 0.056 0.000 1.210 156 Y HN -0.261 nan 8.280 nan 0.000 0.483 157 K N 2.567 123.120 120.400 0.256 0.000 2.270 157 K HA 0.355 4.674 4.320 -0.000 0.000 0.255 157 K C -1.404 175.286 176.600 0.150 0.000 0.936 157 K CA -1.085 55.302 56.287 0.168 0.000 0.809 157 K CB 1.695 34.240 32.500 0.076 0.000 1.131 157 K HN 0.474 nan 8.250 nan 0.000 0.427 158 L N 4.641 125.895 121.223 0.052 0.000 2.361 158 L HA 0.300 4.639 4.340 -0.000 0.000 0.278 158 L C -0.716 176.052 176.870 -0.169 0.000 1.113 158 L CA -0.012 54.667 54.840 -0.268 0.000 0.849 158 L CB -0.125 41.819 42.059 -0.192 0.000 1.155 158 L HN 0.476 nan 8.230 nan 0.000 0.452 159 L N 8.097 129.208 121.223 -0.187 0.000 2.331 159 L HA 0.316 4.656 4.340 -0.000 0.000 0.278 159 L C -0.954 175.889 176.870 -0.046 0.000 1.106 159 L CA -1.425 53.381 54.840 -0.058 0.000 0.824 159 L CB 0.494 42.546 42.059 -0.012 0.000 1.142 159 L HN 0.540 nan 8.230 nan 0.000 0.443 160 P HA -0.097 nan 4.420 nan 0.000 0.231 160 P C -0.144 177.173 177.300 0.028 0.000 1.158 160 P CA 1.051 64.152 63.100 0.003 0.000 0.763 160 P CB 0.276 31.982 31.700 0.009 0.000 0.805 161 E N -2.521 117.718 120.200 0.065 0.000 2.401 161 E HA 0.232 4.582 4.350 -0.000 0.000 0.276 161 E C -1.872 174.853 176.600 0.209 0.000 1.184 161 E CA -0.782 55.682 56.400 0.107 0.000 0.902 161 E CB 0.351 30.092 29.700 0.069 0.000 1.356 161 E HN -0.096 nan 8.360 nan 0.000 0.420 162 Y N 0.410 120.743 120.300 0.054 0.000 2.376 162 Y HA 0.282 4.832 4.550 -0.000 0.000 0.321 162 Y C -2.632 173.327 175.900 0.098 0.000 1.189 162 Y CA -1.417 56.732 58.100 0.082 0.000 1.069 162 Y CB 1.992 40.522 38.460 0.117 0.000 1.292 162 Y HN 0.325 nan 8.280 nan 0.000 0.430 163 P HA 0.109 nan 4.420 nan 0.000 0.257 163 P C 0.765 178.077 177.300 0.021 0.000 1.162 163 P CA 2.253 65.258 63.100 -0.159 0.000 0.762 163 P CB 0.336 31.884 31.700 -0.254 0.000 0.753 164 G N 1.669 110.512 108.800 0.072 0.000 2.175 164 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.244 164 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.244 164 G C -0.103 174.883 174.900 0.143 0.000 0.982 164 G CA 0.013 45.175 45.100 0.103 0.000 0.641 164 G HN 0.754 nan 8.290 nan 0.000 0.527 165 V N 2.622 122.654 119.914 0.197 0.000 2.398 165 V HA 0.737 4.856 4.120 -0.000 0.000 0.286 165 V C 0.482 176.633 176.094 0.095 0.000 1.026 165 V CA -1.411 60.987 62.300 0.165 0.000 0.868 165 V CB 1.079 33.101 31.823 0.332 0.000 0.982 165 V HN 0.263 nan 8.190 nan 0.000 0.443 166 L N 5.838 127.073 121.223 0.020 0.000 2.461 166 L HA 0.342 4.681 4.340 -0.000 0.000 0.272 166 L C 1.479 178.438 176.870 0.149 0.000 1.197 166 L CA 0.674 55.566 54.840 0.087 0.000 0.836 166 L CB 0.819 42.943 42.059 0.109 0.000 1.105 166 L HN 0.911 nan 8.230 nan 0.000 0.477 167 S N 0.098 115.857 115.700 0.098 0.000 2.398 167 S HA 0.011 4.480 4.470 -0.000 0.000 0.220 167 S C 0.008 174.639 174.600 0.051 0.000 1.046 167 S CA -0.296 57.951 58.200 0.079 0.000 0.953 167 S CB -0.173 63.057 63.200 0.049 0.000 0.856 167 S HN 0.787 nan 8.310 nan 0.000 0.506 168 D N 2.775 123.192 120.400 0.028 0.000 2.749 168 D HA -0.047 4.593 4.640 -0.000 0.000 0.222 168 D C -0.091 176.177 176.300 -0.052 0.000 1.131 168 D CA 0.227 54.220 54.000 -0.012 0.000 0.845 168 D CB 0.364 41.161 40.800 -0.005 0.000 1.196 168 D HN 0.011 nan 8.370 nan 0.000 0.503 169 V N 2.327 122.180 119.914 -0.102 0.000 2.572 169 V HA -0.038 4.082 4.120 -0.000 0.000 0.291 169 V C 0.720 176.640 176.094 -0.291 0.000 1.039 169 V CA -0.063 62.120 62.300 -0.194 0.000 1.055 169 V CB 0.915 32.646 31.823 -0.154 0.000 0.969 169 V HN 0.421 nan 8.190 nan 0.000 0.482 170 Q N 3.750 123.227 119.800 -0.539 0.000 2.204 170 Q HA 0.707 5.047 4.340 -0.000 0.000 0.254 170 Q C -0.457 175.057 176.000 -0.811 0.000 0.981 170 Q CA -0.625 54.738 55.803 -0.734 0.000 0.897 170 Q CB 2.205 30.376 28.738 -0.944 0.000 1.273 170 Q HN 0.815 nan 8.270 nan 0.000 0.464 171 E N 0.280 120.151 120.200 -0.548 0.000 2.522 171 E HA 0.242 4.591 4.350 -0.000 0.000 0.315 171 E C -1.783 174.763 176.600 -0.091 0.000 0.917 171 E CA 0.041 56.287 56.400 -0.256 0.000 0.796 171 E CB 1.375 30.983 29.700 -0.155 0.000 1.323 171 E HN 0.562 nan 8.360 nan 0.000 0.397 172 E N 3.091 123.312 120.200 0.036 0.000 2.292 172 E HA 0.275 4.625 4.350 -0.000 0.000 0.272 172 E C -0.892 175.752 176.600 0.073 0.000 0.881 172 E CA -0.677 55.773 56.400 0.084 0.000 0.754 172 E CB 1.227 31.023 29.700 0.160 0.000 1.201 172 E HN 0.484 nan 8.360 nan 0.000 0.425 173 K N 1.799 122.228 120.400 0.048 0.000 3.078 173 K HA -0.311 4.009 4.320 -0.000 0.000 0.261 173 K C 0.546 177.177 176.600 0.052 0.000 0.947 173 K CA 0.835 57.148 56.287 0.043 0.000 0.702 173 K CB -1.399 31.126 32.500 0.041 0.000 1.318 173 K HN 1.001 nan 8.250 nan 0.000 0.473 174 G N -0.619 108.205 108.800 0.040 0.000 2.175 174 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.244 174 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.244 174 G C 0.070 174.999 174.900 0.048 0.000 0.982 174 G CA 0.213 45.335 45.100 0.037 0.000 0.641 174 G HN 0.327 nan 8.290 nan 0.000 0.527 175 I N 1.031 121.644 120.570 0.072 0.000 2.389 175 I HA 0.425 4.595 4.170 -0.000 0.000 0.288 175 I C 0.284 176.444 176.117 0.071 0.000 0.999 175 I CA -0.762 60.594 61.300 0.093 0.000 1.129 175 I CB 1.764 39.861 38.000 0.162 0.000 1.288 175 I HN -0.102 nan 8.210 nan 0.000 0.444 176 K N 6.136 126.534 120.400 -0.002 0.000 2.174 176 K HA 0.579 4.899 4.320 -0.000 0.000 0.275 176 K C -1.333 175.240 176.600 -0.045 0.000 1.015 176 K CA -0.557 55.664 56.287 -0.109 0.000 0.933 176 K CB 1.304 33.739 32.500 -0.108 0.000 1.025 176 K HN 0.605 nan 8.250 nan 0.000 0.463 177 Y N -0.981 119.175 120.300 -0.240 0.000 2.604 177 Y HA 0.471 5.020 4.550 -0.001 0.000 0.331 177 Y C -1.411 174.240 175.900 -0.415 0.000 1.158 177 Y CA -1.293 56.601 58.100 -0.344 0.000 1.056 177 Y CB 1.262 39.451 38.460 -0.451 0.000 1.330 177 Y HN 0.347 nan 8.280 nan 0.000 0.457 178 K N 2.348 122.598 120.400 -0.250 0.000 2.375 178 K HA 0.611 4.931 4.320 -0.000 0.000 0.249 178 K C -2.062 174.351 176.600 -0.312 0.000 0.942 178 K CA -0.901 55.229 56.287 -0.262 0.000 0.806 178 K CB 1.540 33.968 32.500 -0.120 0.000 1.227 178 K HN 0.745 nan 8.250 nan 0.000 0.430 179 F N 2.979 122.926 119.950 -0.005 0.000 2.391 179 F HA 0.229 4.755 4.527 -0.000 0.000 0.359 179 F C 0.135 175.952 175.800 0.027 0.000 1.122 179 F CA -0.399 57.592 58.000 -0.015 0.000 1.120 179 F CB 1.243 40.177 39.000 -0.110 0.000 1.142 179 F HN 0.389 nan 8.300 nan 0.000 0.483 180 E N 2.328 122.642 120.200 0.191 0.000 2.256 180 E HA 0.648 4.998 4.350 -0.000 0.000 0.267 180 E C -1.423 175.148 176.600 -0.048 0.000 0.892 180 E CA -1.258 55.159 56.400 0.028 0.000 0.775 180 E CB 3.034 32.703 29.700 -0.051 0.000 1.207 180 E HN 0.338 nan 8.360 nan 0.000 0.420 181 V N 3.013 122.773 119.914 -0.256 0.000 2.604 181 V HA 0.527 4.647 4.120 -0.000 0.000 0.305 181 V C -1.769 173.994 176.094 -0.552 0.000 1.043 181 V CA -0.378 61.698 62.300 -0.374 0.000 0.888 181 V CB 0.785 32.321 31.823 -0.479 0.000 0.995 181 V HN 0.685 nan 8.190 nan 0.000 0.429 182 Y N 3.600 123.755 120.300 -0.241 0.000 2.630 182 Y HA 0.826 5.376 4.550 -0.000 0.000 0.337 182 Y C 0.123 175.963 175.900 -0.100 0.000 1.051 182 Y CA -0.755 57.296 58.100 -0.081 0.000 1.121 182 Y CB 1.727 40.183 38.460 -0.007 0.000 1.299 182 Y HN 0.711 nan 8.280 nan 0.000 0.498 183 E N 1.034 121.375 120.200 0.234 0.000 2.401 183 E HA 0.410 4.760 4.350 -0.000 0.000 0.283 183 E C -2.146 174.479 176.600 0.041 0.000 1.053 183 E CA -0.906 55.557 56.400 0.104 0.000 0.842 183 E CB 2.028 31.740 29.700 0.021 0.000 1.222 183 E HN 0.601 nan 8.360 nan 0.000 0.429 184 K N 1.532 121.829 120.400 -0.171 0.000 2.477 184 K HA 0.609 4.928 4.320 -0.000 0.000 0.255 184 K C -1.411 175.033 176.600 -0.260 0.000 0.952 184 K CA -0.816 55.289 56.287 -0.303 0.000 0.826 184 K CB 1.614 33.759 32.500 -0.591 0.000 1.331 184 K HN 0.310 nan 8.250 nan 0.000 0.437 185 N N 1.312 119.956 118.700 -0.094 0.000 2.640 185 N HA 0.226 4.966 4.740 -0.000 0.000 0.262 185 N C -1.499 174.001 175.510 -0.018 0.000 1.174 185 N CA -0.463 52.618 53.050 0.052 0.000 0.791 185 N CB 0.860 39.500 38.487 0.256 0.000 1.279 185 N HN 0.691 nan 8.380 nan 0.000 0.535 186 D N 0.000 120.370 120.400 -0.050 0.000 6.856 186 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 186 D CA 0.000 53.967 54.000 -0.056 0.000 0.868 186 D CB 0.000 40.758 40.800 -0.070 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683