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 3fic_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.882 174.900 -0.030 0.000 0.946 2 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 3 N N 0.862 119.543 118.700 -0.032 0.000 3.634 3 N HA 0.446 5.186 4.740 -0.000 0.000 0.303 3 N C -0.619 174.864 175.510 -0.046 0.000 1.336 3 N CA -0.505 52.521 53.050 -0.040 0.000 0.652 3 N CB 0.062 38.528 38.487 -0.035 0.000 3.532 3 N HN 0.671 nan 8.380 nan 0.000 0.466 4 K N 0.615 120.988 120.400 -0.045 0.000 6.958 4 K HA -0.115 4.205 4.320 -0.000 0.000 0.778 4 K C 0.094 176.639 176.600 -0.091 0.000 2.415 4 K CA 0.350 56.609 56.287 -0.047 0.000 1.749 4 K CB -1.054 31.437 32.500 -0.014 0.000 2.102 4 K HN 0.579 nan 8.250 nan 0.000 0.285 5 I N 0.464 120.947 120.570 -0.146 0.000 3.269 5 I HA 0.139 4.309 4.170 -0.000 0.000 0.287 5 I C 0.546 176.599 176.117 -0.107 0.000 1.152 5 I CA -0.156 61.048 61.300 -0.159 0.000 1.263 5 I CB 0.360 38.178 38.000 -0.303 0.000 1.439 5 I HN 0.677 nan 8.210 nan 0.000 0.637 6 H N 5.165 124.119 119.070 -0.193 0.000 2.934 6 H HA 0.259 4.814 4.556 -0.000 0.000 0.273 6 H C -1.611 173.619 175.328 -0.164 0.000 1.121 6 H CA -1.816 54.074 56.048 -0.263 0.000 1.451 6 H CB 0.862 30.503 29.762 -0.202 0.000 1.469 6 H HN 0.430 nan 8.280 nan 0.000 0.476 7 P HA -0.231 nan 4.420 nan 0.000 0.223 7 P C 0.909 178.238 177.300 0.048 0.000 1.140 7 P CA 0.901 64.069 63.100 0.113 0.000 0.783 7 P CB 0.375 32.118 31.700 0.073 0.000 0.759 8 I N 0.301 120.765 120.570 -0.176 0.000 2.641 8 I HA 0.032 4.202 4.170 -0.000 0.000 0.232 8 I C 2.826 178.766 176.117 -0.296 0.000 1.060 8 I CA 1.523 62.643 61.300 -0.300 0.000 1.417 8 I CB -2.224 35.437 38.000 -0.565 0.000 1.227 8 I HN -0.005 nan 8.210 nan 0.000 0.434 9 G N 0.702 109.239 108.800 -0.439 0.000 2.562 9 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.223 9 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.223 9 G C 1.620 176.470 174.900 -0.082 0.000 1.102 9 G CA 0.774 45.719 45.100 -0.259 0.000 0.742 9 G HN 0.260 nan 8.290 nan 0.000 0.587 10 F N 1.737 121.578 119.950 -0.182 0.000 2.037 10 F HA 0.094 4.620 4.527 -0.000 0.000 0.291 10 F C 2.640 178.376 175.800 -0.108 0.000 1.137 10 F CA 1.047 58.981 58.000 -0.110 0.000 1.178 10 F CB -0.380 38.581 39.000 -0.064 0.000 0.995 10 F HN -0.063 nan 8.300 nan 0.000 0.472 11 R N 1.039 121.429 120.500 -0.182 0.000 2.127 11 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 11 R C 2.291 178.447 176.300 -0.241 0.000 1.134 11 R CA 0.760 56.690 56.100 -0.284 0.000 0.975 11 R CB -1.613 28.611 30.300 -0.126 0.000 0.865 11 R HN 0.393 nan 8.270 nan 0.000 0.447 12 L N 0.336 121.409 121.223 -0.251 0.000 2.274 12 L HA -0.349 3.991 4.340 -0.000 0.000 0.248 12 L C 2.045 178.722 176.870 -0.320 0.000 1.118 12 L CA 2.769 57.383 54.840 -0.378 0.000 0.837 12 L CB -1.782 39.994 42.059 -0.472 0.000 0.973 12 L HN 0.385 nan 8.230 nan 0.000 0.435 13 G N -0.018 108.640 108.800 -0.238 0.000 2.802 13 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.222 13 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.222 13 G C 1.139 176.052 174.900 0.022 0.000 1.248 13 G CA 1.438 46.511 45.100 -0.044 0.000 0.787 13 G HN 0.556 nan 8.290 nan 0.000 0.643 14 I N -1.925 118.615 120.570 -0.050 0.000 3.674 14 I HA 0.333 4.502 4.170 -0.000 0.000 0.287 14 I C 1.895 177.991 176.117 -0.035 0.000 1.270 14 I CA 0.425 61.711 61.300 -0.022 0.000 0.949 14 I CB 1.195 39.166 38.000 -0.047 0.000 1.474 14 I HN 0.527 nan 8.210 nan 0.000 0.636 15 T N 0.793 115.338 114.554 -0.015 0.000 13.359 15 T HA -0.368 3.982 4.350 -0.000 0.000 0.419 15 T C 0.427 175.131 174.700 0.006 0.000 1.441 15 T CA 1.937 64.033 62.100 -0.007 0.000 2.357 15 T CB -1.029 67.825 68.868 -0.025 0.000 2.803 15 T HN 0.750 nan 8.240 nan 0.000 0.589 16 R N 3.948 124.435 120.500 -0.021 0.000 2.298 16 R HA 0.412 4.751 4.340 -0.000 0.000 0.310 16 R C -0.993 175.304 176.300 -0.005 0.000 1.068 16 R CA -0.122 55.968 56.100 -0.017 0.000 0.957 16 R CB 0.401 30.669 30.300 -0.053 0.000 1.003 16 R HN 0.380 nan 8.270 nan 0.000 0.454 17 D N 2.862 123.312 120.400 0.082 0.000 2.340 17 D HA 0.159 4.799 4.640 -0.000 0.000 0.251 17 D C -0.033 176.410 176.300 0.239 0.000 1.080 17 D CA -0.226 53.922 54.000 0.247 0.000 0.971 17 D CB 0.459 41.418 40.800 0.265 0.000 1.137 17 D HN 0.430 nan 8.370 nan 0.000 0.475 18 W N 1.141 122.428 121.300 -0.021 0.000 2.435 18 W HA -0.083 4.577 4.660 -0.000 0.000 0.337 18 W C 1.530 178.046 176.519 -0.006 0.000 1.300 18 W CA 0.185 57.516 57.345 -0.023 0.000 1.298 18 W CB 0.341 29.777 29.460 -0.041 0.000 1.217 18 W HN 0.593 nan 8.180 nan 0.000 0.565 19 E N 1.779 122.069 120.200 0.149 0.000 2.409 19 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 19 E C 0.268 176.958 176.600 0.151 0.000 1.024 19 E CA 0.600 57.057 56.400 0.096 0.000 0.861 19 E CB 0.288 30.011 29.700 0.039 0.000 0.788 19 E HN 0.159 nan 8.360 nan 0.000 0.521 20 S N -0.097 115.742 115.700 0.231 0.000 2.776 20 S HA 0.338 4.807 4.470 -0.000 0.000 0.284 20 S C -1.310 173.429 174.600 0.232 0.000 1.160 20 S CA -0.959 57.413 58.200 0.287 0.000 1.051 20 S CB 0.626 64.028 63.200 0.335 0.000 1.037 20 S HN 0.278 nan 8.310 nan 0.000 0.485 21 R N 4.582 125.230 120.500 0.247 0.000 2.476 21 R HA 0.797 5.137 4.340 -0.000 0.000 0.305 21 R C -0.567 175.846 176.300 0.188 0.000 0.965 21 R CA -0.791 55.328 56.100 0.032 0.000 0.867 21 R CB 1.012 31.326 30.300 0.023 0.000 1.176 21 R HN 0.669 nan 8.270 nan 0.000 0.447 22 W N 1.557 122.835 121.300 -0.037 0.000 2.698 22 W HA 0.378 5.038 4.660 -0.000 0.000 0.445 22 W C -2.272 174.276 176.519 0.048 0.000 1.013 22 W CA -1.136 56.206 57.345 -0.006 0.000 1.202 22 W CB 0.236 29.679 29.460 -0.028 0.000 1.453 22 W HN 0.496 nan 8.180 nan 0.000 0.610 23 Y N 1.243 121.724 120.300 0.301 0.000 2.615 23 Y HA 0.756 5.306 4.550 -0.000 0.000 0.341 23 Y C -1.032 175.095 175.900 0.377 0.000 1.089 23 Y CA -0.497 57.687 58.100 0.140 0.000 1.049 23 Y CB 1.797 40.295 38.460 0.063 0.000 1.296 23 Y HN 0.967 nan 8.280 nan 0.000 0.470 24 A N 1.556 123.648 122.820 -1.213 0.000 2.586 24 A HA 0.602 4.922 4.320 -0.000 0.000 0.296 24 A C -1.044 176.125 177.584 -0.691 0.000 1.040 24 A CA -0.278 51.422 52.037 -0.561 0.000 0.701 24 A CB 0.318 19.382 19.000 0.106 0.000 1.277 24 A HN 1.398 nan 8.150 nan 0.000 0.413 25 G N -0.044 108.650 108.800 -0.177 0.000 2.528 25 G HA2 0.472 4.432 3.960 -0.000 0.000 0.289 25 G HA3 0.472 4.432 3.960 -0.000 0.000 0.289 25 G C 0.739 175.681 174.900 0.071 0.000 1.192 25 G CA -0.055 45.055 45.100 0.017 0.000 0.921 25 G HN 1.124 nan 8.290 nan 0.000 0.512 26 K N -0.098 120.331 120.400 0.049 0.000 2.218 26 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 26 K C 1.876 178.523 176.600 0.079 0.000 1.046 26 K CA 1.014 57.321 56.287 0.032 0.000 0.933 26 K CB -0.063 32.444 32.500 0.010 0.000 0.728 26 K HN 0.238 nan 8.250 nan 0.000 0.454 27 K N 1.195 121.649 120.400 0.089 0.000 1.978 27 K HA -0.097 4.223 4.320 -0.000 0.000 0.214 27 K C 0.649 177.344 176.600 0.158 0.000 1.049 27 K CA 1.501 57.848 56.287 0.100 0.000 0.939 27 K CB -0.137 32.412 32.500 0.082 0.000 0.721 27 K HN 0.406 nan 8.250 nan 0.000 0.441 28 Q N -1.335 118.570 119.800 0.175 0.000 2.309 28 Q HA 0.236 4.575 4.340 -0.000 0.000 0.270 28 Q C -0.618 175.542 176.000 0.268 0.000 1.023 28 Q CA -0.192 55.768 55.803 0.261 0.000 0.758 28 Q CB 1.783 30.615 28.738 0.157 0.000 1.247 28 Q HN 0.309 nan 8.270 nan 0.000 0.455 29 Y N 1.938 122.323 120.300 0.142 0.000 2.623 29 Y HA 0.102 4.652 4.550 -0.000 0.000 0.274 29 Y C 1.733 177.715 175.900 0.136 0.000 1.126 29 Y CA 0.057 58.246 58.100 0.148 0.000 1.061 29 Y CB 0.516 38.995 38.460 0.030 0.000 1.370 29 Y HN 0.499 nan 8.280 nan 0.000 0.537 30 R N 0.111 120.785 120.500 0.291 0.000 2.193 30 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 30 R C 1.260 177.519 176.300 -0.068 0.000 1.110 30 R CA 1.875 58.030 56.100 0.092 0.000 0.988 30 R CB -0.277 29.973 30.300 -0.082 0.000 0.871 30 R HN 0.482 nan 8.270 nan 0.000 0.458 31 H N 0.463 119.585 119.070 0.087 0.000 2.329 31 H HA -0.021 4.534 4.556 -0.000 0.000 0.306 31 H C 2.010 177.315 175.328 -0.040 0.000 1.062 31 H CA 1.357 57.416 56.048 0.019 0.000 1.364 31 H CB -0.136 29.628 29.762 0.003 0.000 1.409 31 H HN 0.199 nan 8.280 nan 0.000 0.519 32 L N 1.021 122.265 121.223 0.036 0.000 2.549 32 L HA -0.121 4.219 4.340 -0.000 0.000 0.229 32 L C 2.224 179.009 176.870 -0.141 0.000 1.158 32 L CA 0.182 54.872 54.840 -0.249 0.000 0.842 32 L CB -0.159 41.524 42.059 -0.627 0.000 0.952 32 L HN 0.110 nan 8.230 nan 0.000 0.452 33 L N -0.283 120.981 121.223 0.069 0.000 2.185 33 L HA -0.021 4.318 4.340 -0.000 0.000 0.198 33 L C 2.168 179.086 176.870 0.079 0.000 1.079 33 L CA 1.169 56.098 54.840 0.148 0.000 0.780 33 L CB -0.361 41.787 42.059 0.147 0.000 0.955 33 L HN 0.069 nan 8.230 nan 0.000 0.462 34 L N -0.204 121.050 121.223 0.051 0.000 1.997 34 L HA -0.300 4.040 4.340 -0.000 0.000 0.216 34 L C 2.441 179.324 176.870 0.021 0.000 1.074 34 L CA 2.290 57.151 54.840 0.035 0.000 0.763 34 L CB -0.449 41.625 42.059 0.026 0.000 0.890 34 L HN 0.570 nan 8.230 nan 0.000 0.434 35 E N -0.102 120.098 120.200 0.000 0.000 2.007 35 E HA -0.337 4.013 4.350 -0.000 0.000 0.203 35 E C 1.823 178.399 176.600 -0.039 0.000 1.020 35 E CA 2.047 58.426 56.400 -0.036 0.000 0.845 35 E CB -0.218 29.427 29.700 -0.092 0.000 0.779 35 E HN 0.532 nan 8.360 nan 0.000 0.466 36 D N -0.358 120.005 120.400 -0.062 0.000 2.254 36 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 36 D C 1.876 178.196 176.300 0.034 0.000 0.998 36 D CA 1.159 55.150 54.000 -0.015 0.000 0.885 36 D CB -0.139 40.710 40.800 0.082 0.000 0.915 36 D HN 0.168 nan 8.370 nan 0.000 0.460 37 Q N 0.100 119.923 119.800 0.038 0.000 2.013 37 Q HA 0.015 4.355 4.340 -0.000 0.000 0.195 37 Q C 2.031 178.046 176.000 0.024 0.000 0.974 37 Q CA 1.240 57.068 55.803 0.042 0.000 0.826 37 Q CB -0.074 28.693 28.738 0.048 0.000 0.895 37 Q HN 0.359 nan 8.270 nan 0.000 0.448 38 R N -0.004 120.505 120.500 0.015 0.000 2.211 38 R HA -0.118 4.222 4.340 -0.000 0.000 0.240 38 R C 2.013 178.315 176.300 0.003 0.000 1.144 38 R CA 1.507 57.612 56.100 0.008 0.000 0.992 38 R CB -0.826 29.477 30.300 0.006 0.000 0.869 38 R HN 0.269 nan 8.270 nan 0.000 0.462 39 I N 1.287 121.856 120.570 -0.002 0.000 2.094 39 I HA -0.221 3.948 4.170 -0.000 0.000 0.234 39 I C 2.663 178.784 176.117 0.006 0.000 1.063 39 I CA 1.403 62.700 61.300 -0.005 0.000 1.328 39 I CB -0.388 37.602 38.000 -0.016 0.000 1.058 39 I HN 0.107 nan 8.210 nan 0.000 0.400 40 R N 0.886 121.395 120.500 0.015 0.000 2.139 40 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 40 R C 2.356 178.665 176.300 0.015 0.000 1.145 40 R CA 1.457 57.569 56.100 0.020 0.000 0.976 40 R CB -0.851 29.468 30.300 0.030 0.000 0.866 40 R HN 0.549 nan 8.270 nan 0.000 0.449 41 G N 1.336 110.144 108.800 0.013 0.000 2.446 41 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 41 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 41 G C 1.320 176.222 174.900 0.004 0.000 1.168 41 G CA 0.507 45.611 45.100 0.008 0.000 0.771 41 G HN 0.179 nan 8.290 nan 0.000 0.551 42 L N 0.346 121.572 121.223 0.005 0.000 2.044 42 L HA 0.206 4.546 4.340 -0.000 0.000 0.205 42 L C 2.793 179.670 176.870 0.011 0.000 1.075 42 L CA 1.124 55.967 54.840 0.006 0.000 0.747 42 L CB -0.407 41.654 42.059 0.004 0.000 0.903 42 L HN 0.202 nan 8.230 nan 0.000 0.435 43 L N -0.680 120.551 121.223 0.014 0.000 2.042 43 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 43 L C 2.416 179.304 176.870 0.029 0.000 1.076 43 L CA 1.598 56.451 54.840 0.022 0.000 0.749 43 L CB -0.729 41.343 42.059 0.022 0.000 0.893 43 L HN 0.364 nan 8.230 nan 0.000 0.432 44 E N -0.148 120.063 120.200 0.018 0.000 2.268 44 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 44 E C 1.758 178.364 176.600 0.010 0.000 0.995 44 E CA 0.712 57.118 56.400 0.011 0.000 0.836 44 E CB 0.141 29.832 29.700 -0.015 0.000 0.763 44 E HN 0.504 nan 8.360 nan 0.000 0.491 45 K N 1.266 121.672 120.400 0.010 0.000 2.118 45 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 45 K C 0.647 177.280 176.600 0.054 0.000 1.049 45 K CA 0.343 56.638 56.287 0.014 0.000 1.016 45 K CB -0.092 32.410 32.500 0.005 0.000 1.204 45 K HN -0.036 nan 8.250 nan 0.000 0.456 46 E N 1.661 121.885 120.200 0.041 0.000 2.574 46 E HA -0.050 4.300 4.350 -0.000 0.000 0.306 46 E C -0.010 176.619 176.600 0.047 0.000 1.166 46 E CA 0.156 56.582 56.400 0.044 0.000 1.263 46 E CB -0.066 29.649 29.700 0.025 0.000 1.078 46 E HN 0.185 nan 8.360 nan 0.000 0.481 47 L N 0.201 121.468 121.223 0.073 0.000 5.660 47 L HA -0.039 4.301 4.340 -0.000 0.000 0.574 47 L C 0.670 177.595 176.870 0.091 0.000 0.643 47 L CA 0.112 54.988 54.840 0.060 0.000 2.406 47 L CB -0.691 41.397 42.059 0.049 0.000 1.909 47 L HN 0.306 nan 8.230 nan 0.000 0.575 48 Y N 1.465 121.755 120.300 -0.017 0.000 2.151 48 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 48 Y C 2.118 178.003 175.900 -0.024 0.000 1.166 48 Y CA 2.145 60.231 58.100 -0.024 0.000 1.163 48 Y CB -0.685 37.757 38.460 -0.030 0.000 0.974 48 Y HN 0.264 nan 8.280 nan 0.000 0.511 49 S N 0.074 115.656 115.700 -0.196 0.000 2.559 49 S HA -0.109 4.361 4.470 -0.000 0.000 0.250 49 S C 1.892 176.370 174.600 -0.204 0.000 0.977 49 S CA 0.792 58.818 58.200 -0.290 0.000 0.958 49 S CB -0.598 62.519 63.200 -0.137 0.000 0.751 49 S HN 0.642 nan 8.310 nan 0.000 0.534 50 A N 0.341 123.083 122.820 -0.129 0.000 2.167 50 A HA 0.572 4.891 4.320 -0.000 0.000 0.208 50 A C 1.361 178.907 177.584 -0.065 0.000 1.198 50 A CA 0.435 52.427 52.037 -0.074 0.000 0.863 50 A CB -0.338 18.648 19.000 -0.024 0.000 0.904 50 A HN 0.930 nan 8.150 nan 0.000 0.484 51 G N 0.910 109.674 108.800 -0.059 0.000 2.385 51 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.294 51 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.294 51 G C -0.000 174.918 174.900 0.031 0.000 1.070 51 G CA 0.150 45.247 45.100 -0.005 0.000 1.172 51 G HN 1.441 nan 8.290 nan 0.000 0.516 52 L N -1.301 119.956 121.223 0.056 0.000 2.416 52 L HA 0.745 5.085 4.340 -0.000 0.000 0.272 52 L C 0.905 177.800 176.870 0.041 0.000 1.161 52 L CA -0.109 54.762 54.840 0.053 0.000 0.845 52 L CB 1.422 43.514 42.059 0.055 0.000 1.119 52 L HN 0.570 nan 8.230 nan 0.000 0.464 53 A N 4.249 127.092 122.820 0.038 0.000 2.827 53 A HA 0.560 4.879 4.320 -0.000 0.000 0.300 53 A C 0.314 177.886 177.584 -0.019 0.000 1.237 53 A CA -0.425 51.621 52.037 0.014 0.000 0.964 53 A CB -0.217 18.796 19.000 0.022 0.000 1.143 53 A HN 0.939 nan 8.150 nan 0.000 0.554 54 R N -2.287 118.191 120.500 -0.037 0.000 4.137 54 R HA 0.147 4.486 4.340 -0.000 0.000 0.260 54 R C -2.345 173.891 176.300 -0.105 0.000 0.948 54 R CA -0.308 55.726 56.100 -0.110 0.000 0.949 54 R CB 0.208 30.354 30.300 -0.258 0.000 1.337 54 R HN 0.192 nan 8.270 nan 0.000 0.568 55 V N 2.895 122.755 119.914 -0.090 0.000 2.670 55 V HA 0.163 4.283 4.120 -0.000 0.000 0.258 55 V C -0.496 175.592 176.094 -0.011 0.000 0.906 55 V CA -0.586 61.696 62.300 -0.031 0.000 0.887 55 V CB 0.956 32.785 31.823 0.010 0.000 1.059 55 V HN 0.754 nan 8.190 nan 0.000 0.484 56 D N 2.361 122.739 120.400 -0.037 0.000 2.364 56 D HA 0.365 5.005 4.640 -0.000 0.000 0.236 56 D C -0.326 176.023 176.300 0.081 0.000 1.221 56 D CA 0.699 54.721 54.000 0.037 0.000 0.891 56 D CB 0.681 41.517 40.800 0.060 0.000 1.190 56 D HN 0.410 nan 8.370 nan 0.000 0.449 57 I N 1.278 121.924 120.570 0.127 0.000 2.685 57 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 57 I C -0.624 175.605 176.117 0.187 0.000 1.292 57 I CA -0.592 60.779 61.300 0.119 0.000 1.050 57 I CB 1.945 40.006 38.000 0.103 0.000 1.301 57 I HN 0.406 nan 8.210 nan 0.000 0.425 58 E N 5.418 125.684 120.200 0.110 0.000 2.359 58 E HA 0.742 5.091 4.350 -0.000 0.000 0.266 58 E C -1.081 175.536 176.600 0.027 0.000 0.920 58 E CA -0.953 55.534 56.400 0.145 0.000 0.788 58 E CB 3.232 33.003 29.700 0.117 0.000 1.279 58 E HN 0.466 nan 8.360 nan 0.000 0.438 59 R N -0.393 120.150 120.500 0.071 0.000 3.014 59 R HA 0.773 5.113 4.340 -0.000 0.000 0.262 59 R C -0.515 175.820 176.300 0.059 0.000 1.066 59 R CA -0.335 55.753 56.100 -0.020 0.000 0.939 59 R CB 1.090 31.261 30.300 -0.215 0.000 1.372 59 R HN 0.547 nan 8.270 nan 0.000 0.431 60 A N -0.407 122.430 122.820 0.029 0.000 1.544 60 A HA 0.556 4.876 4.320 -0.000 0.000 0.206 60 A C -1.244 176.362 177.584 0.037 0.000 1.895 60 A CA 0.643 52.716 52.037 0.060 0.000 1.585 60 A CB 0.356 19.381 19.000 0.043 0.000 1.485 60 A HN 0.953 nan 8.150 nan 0.000 0.342 61 A N -0.429 122.389 122.820 -0.003 0.000 2.411 61 A HA 0.527 4.847 4.320 -0.000 0.000 0.303 61 A C -0.124 177.440 177.584 -0.034 0.000 1.038 61 A CA 0.632 52.660 52.037 -0.014 0.000 1.011 61 A CB -0.326 18.678 19.000 0.007 0.000 1.505 61 A HN 0.922 nan 8.150 nan 0.000 0.380 62 D N -0.109 120.255 120.400 -0.059 0.000 2.328 62 D HA -0.193 4.447 4.640 -0.000 0.000 0.167 62 D C 0.419 176.681 176.300 -0.064 0.000 1.205 62 D CA 2.278 56.241 54.000 -0.061 0.000 1.128 62 D CB -0.829 39.946 40.800 -0.041 0.000 1.157 62 D HN 0.953 nan 8.370 nan 0.000 0.468 63 N N 0.804 119.469 118.700 -0.058 0.000 2.508 63 N HA 0.433 5.173 4.740 -0.000 0.000 0.285 63 N C -0.584 174.879 175.510 -0.079 0.000 1.144 63 N CA -0.259 52.760 53.050 -0.052 0.000 0.978 63 N CB 1.799 40.269 38.487 -0.029 0.000 1.180 63 N HN 0.056 nan 8.380 nan 0.000 0.484 64 V N 0.123 119.996 119.914 -0.067 0.000 2.711 64 V HA 0.423 4.543 4.120 -0.000 0.000 0.304 64 V C 1.033 177.102 176.094 -0.041 0.000 1.097 64 V CA -0.694 61.556 62.300 -0.084 0.000 0.906 64 V CB 0.900 32.659 31.823 -0.107 0.000 1.015 64 V HN 0.953 nan 8.190 nan 0.000 0.427 65 A N 3.661 126.468 122.820 -0.022 0.000 1.845 65 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 65 A C 1.540 179.133 177.584 0.015 0.000 1.195 65 A CA 1.921 53.965 52.037 0.012 0.000 0.616 65 A CB -0.353 18.672 19.000 0.042 0.000 0.832 65 A HN 1.859 nan 8.150 nan 0.000 0.443 66 V N -0.529 119.392 119.914 0.013 0.000 3.525 66 V HA -0.244 3.876 4.120 -0.000 0.000 0.200 66 V C 0.580 176.700 176.094 0.043 0.000 0.451 66 V CA 0.983 63.294 62.300 0.018 0.000 1.037 66 V CB -3.316 28.508 31.823 0.001 0.000 1.164 66 V HN 0.611 nan 8.190 nan 0.000 1.195 67 T N 1.084 115.678 114.554 0.066 0.000 2.831 67 T HA 0.317 4.667 4.350 -0.000 0.000 0.291 67 T C 0.124 174.909 174.700 0.142 0.000 0.981 67 T CA 0.248 62.412 62.100 0.107 0.000 1.174 67 T CB 1.332 70.287 68.868 0.145 0.000 0.929 67 T HN 0.348 nan 8.240 nan 0.000 0.532 68 V N 5.562 125.566 119.914 0.150 0.000 2.378 68 V HA 0.244 4.364 4.120 -0.000 0.000 0.288 68 V C 0.230 176.466 176.094 0.237 0.000 1.016 68 V CA -0.849 61.544 62.300 0.155 0.000 0.840 68 V CB 0.718 32.591 31.823 0.082 0.000 0.994 68 V HN 0.909 nan 8.190 nan 0.000 0.431 69 H N 3.077 122.158 119.070 0.019 0.000 2.511 69 H HA 0.763 5.319 4.556 -0.000 0.000 0.346 69 H C -0.667 174.667 175.328 0.010 0.000 1.128 69 H CA -0.678 55.378 56.048 0.014 0.000 1.342 69 H CB 2.175 31.947 29.762 0.016 0.000 1.470 69 H HN 0.421 nan 8.280 nan 0.000 0.546 70 V N 0.153 120.135 119.914 0.113 0.000 3.232 70 V HA 0.273 4.393 4.120 -0.000 0.000 0.303 70 V C 0.212 176.323 176.094 0.029 0.000 1.311 70 V CA -0.451 61.884 62.300 0.059 0.000 1.061 70 V CB 1.740 33.584 31.823 0.036 0.000 1.085 70 V HN 0.885 nan 8.190 nan 0.000 0.447 71 A N 0.585 123.412 122.820 0.012 0.000 2.035 71 A HA 0.327 4.646 4.320 -0.000 0.000 0.208 71 A C 0.962 178.538 177.584 -0.014 0.000 1.206 71 A CA 0.548 52.584 52.037 -0.002 0.000 0.773 71 A CB 0.180 19.176 19.000 -0.007 0.000 0.878 71 A HN 0.609 nan 8.150 nan 0.000 0.469 72 K N 1.048 121.437 120.400 -0.019 0.000 2.606 72 K HA 0.259 4.579 4.320 -0.000 0.000 0.196 72 K C -2.181 174.406 176.600 -0.022 0.000 1.048 72 K CA -1.811 54.460 56.287 -0.026 0.000 1.017 72 K CB 1.269 33.744 32.500 -0.042 0.000 1.413 72 K HN 0.118 nan 8.250 nan 0.000 0.568 73 P HA -0.107 nan 4.420 nan 0.000 0.225 73 P C 1.256 178.547 177.300 -0.014 0.000 1.148 73 P CA 0.828 63.921 63.100 -0.012 0.000 0.779 73 P CB 0.270 31.963 31.700 -0.012 0.000 0.780 74 G N 0.704 109.493 108.800 -0.018 0.000 2.550 74 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.222 74 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.222 74 G C 1.418 176.307 174.900 -0.018 0.000 1.113 74 G CA 1.064 46.153 45.100 -0.018 0.000 0.748 74 G HN 0.323 nan 8.290 nan 0.000 0.585 75 V N 0.569 120.471 119.914 -0.020 0.000 3.643 75 V HA 0.021 4.141 4.120 -0.000 0.000 0.280 75 V C 2.637 178.724 176.094 -0.011 0.000 1.351 75 V CA 0.771 63.060 62.300 -0.018 0.000 1.073 75 V CB 0.533 32.340 31.823 -0.027 0.000 0.863 75 V HN 0.368 nan 8.190 nan 0.000 0.436 76 V N -0.489 119.420 119.914 -0.008 0.000 2.229 76 V HA -0.172 3.948 4.120 -0.000 0.000 0.243 76 V C 2.064 178.157 176.094 -0.002 0.000 1.042 76 V CA 1.942 64.241 62.300 -0.001 0.000 1.000 76 V CB -0.683 31.142 31.823 0.002 0.000 0.637 76 V HN 0.370 nan 8.190 nan 0.000 0.446 77 I N 1.112 121.680 120.570 -0.004 0.000 2.193 77 I HA 0.405 4.575 4.170 -0.000 0.000 0.240 77 I C 1.514 177.629 176.117 -0.005 0.000 1.084 77 I CA 1.377 62.674 61.300 -0.004 0.000 1.365 77 I CB -0.920 37.077 38.000 -0.006 0.000 1.064 77 I HN 0.756 nan 8.210 nan 0.000 0.410 78 G N 0.994 109.790 108.800 -0.007 0.000 2.362 78 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.517 78 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.517 78 G C -0.549 174.347 174.900 -0.008 0.000 1.256 78 G CA -0.523 44.572 45.100 -0.007 0.000 1.027 78 G HN 0.473 nan 8.290 nan 0.000 0.491 79 R N 0.367 120.863 120.500 -0.007 0.000 2.309 79 R HA 0.491 4.830 4.340 -0.000 0.000 0.331 79 R C 1.347 177.643 176.300 -0.006 0.000 1.116 79 R CA 0.689 56.785 56.100 -0.007 0.000 0.970 79 R CB 0.298 30.594 30.300 -0.006 0.000 1.024 79 R HN 2.582 nan 8.270 nan 0.000 0.472 80 G N 1.892 110.688 108.800 -0.006 0.000 2.328 80 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.256 80 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.256 80 G C 0.629 175.526 174.900 -0.006 0.000 1.014 80 G CA 0.104 45.200 45.100 -0.006 0.000 0.620 80 G HN 1.676 nan 8.290 nan 0.000 0.530 81 G N -0.902 107.894 108.800 -0.005 0.000 2.604 81 G HA2 0.325 4.284 3.960 -0.000 0.000 0.225 81 G HA3 0.325 4.284 3.960 -0.000 0.000 0.225 81 G C -0.284 174.614 174.900 -0.004 0.000 1.059 81 G CA 0.631 45.728 45.100 -0.005 0.000 1.203 81 G HN 0.940 nan 8.290 nan 0.000 0.630 82 E N -0.903 119.294 120.200 -0.004 0.000 2.862 82 E HA 0.161 4.511 4.350 -0.000 0.000 0.204 82 E C 1.639 178.237 176.600 -0.003 0.000 0.966 82 E CA -0.408 55.990 56.400 -0.004 0.000 1.257 82 E CB 0.908 30.606 29.700 -0.004 0.000 1.053 82 E HN 0.319 nan 8.360 nan 0.000 0.487 83 R N 1.297 121.795 120.500 -0.003 0.000 2.013 83 R HA 0.253 4.593 4.340 -0.000 0.000 0.198 83 R C 1.955 178.254 176.300 -0.001 0.000 1.407 83 R CA 0.603 56.702 56.100 -0.002 0.000 1.140 83 R CB -0.709 29.590 30.300 -0.003 0.000 1.011 83 R HN 0.158 nan 8.270 nan 0.000 0.472 84 I N 0.982 121.552 120.570 -0.001 0.000 2.300 84 I HA -0.336 3.834 4.170 -0.000 0.000 0.252 84 I C 1.984 178.100 176.117 -0.001 0.000 1.119 84 I CA 1.744 63.044 61.300 0.000 0.000 1.384 84 I CB -0.089 37.911 38.000 0.001 0.000 1.062 84 I HN 0.226 nan 8.210 nan 0.000 0.426 85 R N 0.859 121.358 120.500 -0.002 0.000 2.103 85 R HA -0.176 4.163 4.340 -0.000 0.000 0.242 85 R C 2.218 178.516 176.300 -0.003 0.000 1.142 85 R CA 2.320 58.419 56.100 -0.003 0.000 0.960 85 R CB -0.898 29.400 30.300 -0.003 0.000 0.858 85 R HN 0.599 nan 8.270 nan 0.000 0.439 86 V N -1.586 118.327 119.914 -0.002 0.000 3.041 86 V HA -0.005 4.115 4.120 -0.000 0.000 0.260 86 V C 1.813 177.906 176.094 -0.002 0.000 1.105 86 V CA 1.259 63.557 62.300 -0.002 0.000 1.125 86 V CB -0.436 31.386 31.823 -0.001 0.000 0.730 86 V HN 0.220 nan 8.190 nan 0.000 0.479 87 L N -0.285 120.937 121.223 -0.001 0.000 2.095 87 L HA 0.035 4.375 4.340 -0.000 0.000 0.204 87 L C 3.051 179.919 176.870 -0.002 0.000 1.080 87 L CA 1.512 56.352 54.840 0.000 0.000 0.759 87 L CB -0.723 41.338 42.059 0.003 0.000 0.914 87 L HN 0.190 nan 8.230 nan 0.000 0.439 88 R N 0.225 120.723 120.500 -0.003 0.000 2.127 88 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 88 R C 2.168 178.463 176.300 -0.008 0.000 1.134 88 R CA 1.502 57.599 56.100 -0.006 0.000 0.975 88 R CB -0.258 30.038 30.300 -0.006 0.000 0.865 88 R HN 0.294 nan 8.270 nan 0.000 0.447 89 E N 1.296 121.492 120.200 -0.007 0.000 2.007 89 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 89 E C 1.751 178.346 176.600 -0.008 0.000 0.999 89 E CA 1.511 57.906 56.400 -0.007 0.000 0.811 89 E CB -0.055 29.642 29.700 -0.006 0.000 0.762 89 E HN 0.123 nan 8.360 nan 0.000 0.450 90 E N 0.599 120.795 120.200 -0.006 0.000 2.035 90 E HA -0.229 4.121 4.350 -0.000 0.000 0.204 90 E C 2.369 178.964 176.600 -0.009 0.000 1.025 90 E CA 1.574 57.971 56.400 -0.006 0.000 0.835 90 E CB -0.778 28.920 29.700 -0.002 0.000 0.764 90 E HN 0.373 nan 8.360 nan 0.000 0.457 91 L N 0.225 121.442 121.223 -0.010 0.000 2.197 91 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 91 L C 2.412 179.270 176.870 -0.021 0.000 1.095 91 L CA 1.321 56.151 54.840 -0.015 0.000 0.764 91 L CB -0.521 41.529 42.059 -0.016 0.000 0.897 91 L HN 0.106 nan 8.230 nan 0.000 0.436 92 A N -0.573 122.236 122.820 -0.019 0.000 1.984 92 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 92 A C 2.277 179.850 177.584 -0.019 0.000 1.173 92 A CA 0.606 52.630 52.037 -0.021 0.000 0.673 92 A CB -0.227 18.762 19.000 -0.019 0.000 0.830 92 A HN 0.226 nan 8.150 nan 0.000 0.453 93 K N -0.384 120.008 120.400 -0.014 0.000 2.442 93 K HA -0.174 4.146 4.320 -0.000 0.000 0.200 93 K C 1.139 177.731 176.600 -0.013 0.000 1.045 93 K CA 1.695 57.975 56.287 -0.012 0.000 0.937 93 K CB -0.193 32.302 32.500 -0.009 0.000 0.757 93 K HN 0.574 nan 8.250 nan 0.000 0.474 94 L N -4.765 116.448 121.223 -0.016 0.000 2.885 94 L HA 0.275 4.615 4.340 -0.000 0.000 0.251 94 L C 0.327 177.182 176.870 -0.024 0.000 1.071 94 L CA -0.245 54.585 54.840 -0.017 0.000 0.956 94 L CB -0.005 42.046 42.059 -0.013 0.000 1.483 94 L HN -0.333 nan 8.230 nan 0.000 0.525 95 T N 2.216 116.752 114.554 -0.030 0.000 2.739 95 T HA 0.467 4.816 4.350 -0.000 0.000 0.298 95 T C 1.145 175.820 174.700 -0.041 0.000 0.929 95 T CA 0.209 62.284 62.100 -0.043 0.000 1.014 95 T CB 0.870 69.707 68.868 -0.051 0.000 0.914 95 T HN 0.437 nan 8.240 nan 0.000 0.509 96 G N 3.600 112.374 108.800 -0.043 0.000 3.262 96 G HA2 0.077 4.037 3.960 -0.000 0.000 0.222 96 G HA3 0.077 4.037 3.960 -0.000 0.000 0.222 96 G C 0.376 175.249 174.900 -0.045 0.000 1.269 96 G CA -0.020 45.056 45.100 -0.040 0.000 1.032 96 G HN 0.487 nan 8.290 nan 0.000 0.502 97 K N -0.587 119.783 120.400 -0.050 0.000 2.313 97 K HA 0.271 4.591 4.320 -0.000 0.000 0.235 97 K C -0.480 176.093 176.600 -0.044 0.000 1.035 97 K CA -1.023 55.231 56.287 -0.054 0.000 0.868 97 K CB 1.027 33.483 32.500 -0.074 0.000 1.232 97 K HN -0.107 nan 8.250 nan 0.000 0.459 98 N N 2.253 120.928 118.700 -0.041 0.000 3.229 98 N HA 0.065 4.804 4.740 -0.000 0.000 0.275 98 N C -0.839 174.650 175.510 -0.035 0.000 1.225 98 N CA -0.177 52.854 53.050 -0.033 0.000 1.119 98 N CB 0.216 38.687 38.487 -0.026 0.000 1.392 98 N HN 0.419 nan 8.380 nan 0.000 0.520 99 V N 0.693 120.584 119.914 -0.038 0.000 2.521 99 V HA 0.534 4.654 4.120 -0.000 0.000 0.286 99 V C 1.001 177.080 176.094 -0.025 0.000 1.034 99 V CA -0.954 61.322 62.300 -0.039 0.000 1.045 99 V CB 0.241 32.038 31.823 -0.043 0.000 0.974 99 V HN 0.378 nan 8.190 nan 0.000 0.480 100 A N 5.076 127.883 122.820 -0.021 0.000 2.529 100 A HA 0.886 5.206 4.320 -0.000 0.000 0.269 100 A C -0.015 177.565 177.584 -0.006 0.000 1.509 100 A CA -0.629 51.401 52.037 -0.011 0.000 0.857 100 A CB 0.650 19.646 19.000 -0.007 0.000 1.531 100 A HN 1.579 nan 8.150 nan 0.000 0.541 101 L N 0.247 121.471 121.223 0.002 0.000 2.722 101 L HA 0.183 4.522 4.340 -0.000 0.000 0.244 101 L C -1.247 175.631 176.870 0.013 0.000 1.023 101 L CA -0.521 54.324 54.840 0.008 0.000 0.988 101 L CB 0.404 42.467 42.059 0.005 0.000 1.245 101 L HN 0.774 nan 8.230 nan 0.000 0.508 102 N N 1.524 120.237 118.700 0.022 0.000 2.347 102 N HA 0.680 5.420 4.740 -0.000 0.000 0.253 102 N C -0.771 174.756 175.510 0.027 0.000 1.274 102 N CA -0.305 52.758 53.050 0.021 0.000 0.941 102 N CB 2.179 40.682 38.487 0.027 0.000 1.200 102 N HN 0.201 nan 8.380 nan 0.000 0.514 103 V N -0.088 119.833 119.914 0.012 0.000 3.098 103 V HA 0.255 4.375 4.120 -0.000 0.000 0.294 103 V C -0.673 175.401 176.094 -0.034 0.000 1.351 103 V CA -0.727 61.579 62.300 0.009 0.000 0.999 103 V CB 2.427 34.255 31.823 0.009 0.000 1.104 103 V HN 0.564 nan 8.190 nan 0.000 0.438 104 Q N 1.236 121.000 119.800 -0.061 0.000 2.857 104 Q HA 0.620 4.960 4.340 -0.000 0.000 0.319 104 Q C -1.165 174.790 176.000 -0.074 0.000 0.963 104 Q CA -0.514 55.220 55.803 -0.115 0.000 0.770 104 Q CB 2.820 31.394 28.738 -0.274 0.000 1.492 104 Q HN 0.906 nan 8.270 nan 0.000 0.493 105 E N -0.753 119.401 120.200 -0.077 0.000 2.450 105 E HA 0.630 4.980 4.350 -0.000 0.000 0.248 105 E C -1.256 175.326 176.600 -0.030 0.000 0.930 105 E CA -0.721 55.657 56.400 -0.038 0.000 0.854 105 E CB 1.961 31.642 29.700 -0.031 0.000 1.355 105 E HN 0.247 nan 8.360 nan 0.000 0.402 106 V N 3.028 122.936 119.914 -0.010 0.000 2.349 106 V HA 0.054 4.174 4.120 -0.000 0.000 0.284 106 V C 0.029 176.120 176.094 -0.006 0.000 1.014 106 V CA -0.503 61.798 62.300 0.002 0.000 0.826 106 V CB 1.144 32.976 31.823 0.014 0.000 1.009 106 V HN 0.637 nan 8.190 nan 0.000 0.431 107 Q N 2.334 122.129 119.800 -0.009 0.000 2.449 107 Q HA -0.066 4.274 4.340 -0.000 0.000 0.214 107 Q C 0.745 176.740 176.000 -0.008 0.000 0.986 107 Q CA 1.118 56.915 55.803 -0.011 0.000 0.893 107 Q CB -0.231 28.500 28.738 -0.011 0.000 0.940 107 Q HN 0.696 nan 8.270 nan 0.000 0.477 108 N N -1.869 116.828 118.700 -0.005 0.000 4.389 108 N HA 0.010 4.750 4.740 -0.000 0.000 0.182 108 N C -2.656 172.851 175.510 -0.004 0.000 1.101 108 N CA -0.635 52.411 53.050 -0.006 0.000 1.036 108 N CB 1.149 39.632 38.487 -0.007 0.000 1.596 108 N HN -0.213 nan 8.380 nan 0.000 0.880 109 P HA -0.004 nan 4.420 nan 0.000 0.226 109 P C 0.102 177.397 177.300 -0.009 0.000 1.153 109 P CA 0.715 63.810 63.100 -0.008 0.000 0.777 109 P CB 0.365 32.056 31.700 -0.015 0.000 0.794 110 N N 0.194 118.888 118.700 -0.009 0.000 2.375 110 N HA 0.136 4.875 4.740 -0.000 0.000 0.220 110 N C 0.789 176.297 175.510 -0.003 0.000 1.170 110 N CA 0.333 53.379 53.050 -0.007 0.000 0.833 110 N CB 0.065 38.548 38.487 -0.007 0.000 1.069 110 N HN 0.326 nan 8.380 nan 0.000 0.479 111 L N -1.103 120.119 121.223 -0.002 0.000 3.695 111 L HA 0.135 4.475 4.340 -0.000 0.000 0.349 111 L C 0.081 176.954 176.870 0.005 0.000 1.304 111 L CA 0.057 54.897 54.840 0.001 0.000 1.078 111 L CB 0.677 42.733 42.059 -0.004 0.000 1.440 111 L HN -0.122 nan 8.230 nan 0.000 0.620 112 S N 0.260 115.961 115.700 0.002 0.000 2.426 112 S HA 0.541 5.011 4.470 -0.000 0.000 0.236 112 S C 1.225 175.818 174.600 -0.013 0.000 1.368 112 S CA 0.286 58.487 58.200 0.002 0.000 1.154 112 S CB 1.161 64.365 63.200 0.007 0.000 1.037 112 S HN 0.318 nan 8.310 nan 0.000 0.481 113 A N 6.750 129.559 122.820 -0.018 0.000 1.882 113 A HA -0.079 4.240 4.320 -0.000 0.000 0.220 113 A C -0.605 176.934 177.584 -0.075 0.000 1.253 113 A CA 2.160 54.169 52.037 -0.047 0.000 0.664 113 A CB -2.100 16.858 19.000 -0.069 0.000 0.838 113 A HN 0.647 nan 8.150 nan 0.000 0.460 114 P HA -0.157 nan 4.420 nan 0.000 0.220 114 P C 1.068 178.335 177.300 -0.055 0.000 1.142 114 P CA 1.148 64.200 63.100 -0.079 0.000 0.801 114 P CB -0.094 31.577 31.700 -0.048 0.000 0.764 115 L N -2.517 118.683 121.223 -0.038 0.000 2.347 115 L HA -0.015 4.325 4.340 -0.000 0.000 0.196 115 L C 2.279 179.127 176.870 -0.037 0.000 1.072 115 L CA 0.470 55.294 54.840 -0.026 0.000 0.817 115 L CB -1.162 40.887 42.059 -0.017 0.000 1.029 115 L HN -0.227 nan 8.230 nan 0.000 0.478 116 V N 1.015 120.907 119.914 -0.037 0.000 2.317 116 V HA -0.364 3.756 4.120 -0.000 0.000 0.251 116 V C 2.810 178.876 176.094 -0.047 0.000 1.065 116 V CA 2.071 64.350 62.300 -0.035 0.000 1.049 116 V CB -1.460 30.350 31.823 -0.022 0.000 0.651 116 V HN 0.477 nan 8.190 nan 0.000 0.450 117 A N -0.313 122.469 122.820 -0.063 0.000 1.834 117 A HA -0.312 4.008 4.320 -0.000 0.000 0.216 117 A C 2.223 179.756 177.584 -0.085 0.000 1.203 117 A CA 2.225 54.212 52.037 -0.083 0.000 0.621 117 A CB -0.777 18.144 19.000 -0.131 0.000 0.841 117 A HN 0.593 nan 8.150 nan 0.000 0.446 118 Q N -1.028 118.727 119.800 -0.075 0.000 2.096 118 Q HA -0.291 4.049 4.340 -0.000 0.000 0.208 118 Q C 2.379 178.362 176.000 -0.030 0.000 0.993 118 Q CA 2.113 57.897 55.803 -0.031 0.000 0.862 118 Q CB -0.302 28.467 28.738 0.050 0.000 0.915 118 Q HN 0.671 nan 8.270 nan 0.000 0.416 119 R N 0.241 120.713 120.500 -0.046 0.000 2.097 119 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 119 R C 2.221 178.460 176.300 -0.102 0.000 1.135 119 R CA 1.745 57.801 56.100 -0.074 0.000 0.934 119 R CB -0.454 29.804 30.300 -0.069 0.000 0.846 119 R HN 0.139 nan 8.270 nan 0.000 0.431 120 V N 1.074 120.938 119.914 -0.084 0.000 2.255 120 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 120 V C 2.493 178.535 176.094 -0.086 0.000 1.051 120 V CA 2.064 64.313 62.300 -0.085 0.000 1.018 120 V CB -0.817 30.977 31.823 -0.048 0.000 0.641 120 V HN 0.651 nan 8.190 nan 0.000 0.445 121 A N -0.741 122.033 122.820 -0.077 0.000 1.971 121 A HA -0.342 3.978 4.320 -0.000 0.000 0.222 121 A C 2.072 179.614 177.584 -0.069 0.000 1.182 121 A CA 2.460 54.450 52.037 -0.079 0.000 0.649 121 A CB -0.566 18.363 19.000 -0.118 0.000 0.818 121 A HN 0.715 nan 8.150 nan 0.000 0.458 122 E N -0.692 119.464 120.200 -0.074 0.000 2.006 122 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 122 E C 2.353 178.863 176.600 -0.150 0.000 0.993 122 E CA 1.218 57.571 56.400 -0.078 0.000 0.808 122 E CB -0.315 29.337 29.700 -0.081 0.000 0.764 122 E HN 0.718 nan 8.360 nan 0.000 0.449 123 Q N 0.326 119.952 119.800 -0.290 0.000 2.082 123 Q HA -0.258 4.082 4.340 -0.000 0.000 0.211 123 Q C 2.364 178.272 176.000 -0.153 0.000 1.002 123 Q CA 1.680 57.159 55.803 -0.539 0.000 0.868 123 Q CB -0.478 27.918 28.738 -0.570 0.000 0.931 123 Q HN 0.256 nan 8.270 nan 0.000 0.414 124 I N 1.175 121.722 120.570 -0.038 0.000 2.069 124 I HA -0.296 3.874 4.170 -0.000 0.000 0.237 124 I C 2.134 178.305 176.117 0.090 0.000 1.053 124 I CA 1.684 63.028 61.300 0.073 0.000 1.311 124 I CB -0.514 37.522 38.000 0.061 0.000 1.030 124 I HN 0.183 nan 8.210 nan 0.000 0.398 125 E N 0.176 120.391 120.200 0.025 0.000 2.301 125 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 125 E C 1.326 177.961 176.600 0.058 0.000 1.017 125 E CA 0.971 57.376 56.400 0.007 0.000 0.831 125 E CB -0.284 29.405 29.700 -0.019 0.000 0.742 125 E HN 0.440 nan 8.360 nan 0.000 0.491 126 R N 0.500 121.075 120.500 0.125 0.000 3.179 126 R HA 0.182 4.522 4.340 -0.000 0.000 0.317 126 R C -0.212 176.327 176.300 0.399 0.000 1.331 126 R CA -0.265 55.990 56.100 0.258 0.000 1.184 126 R CB 0.261 30.755 30.300 0.325 0.000 1.408 126 R HN -0.051 nan 8.270 nan 0.000 0.598 127 R N -0.872 119.781 120.500 0.255 0.000 3.891 127 R HA -0.229 4.111 4.340 -0.000 0.000 0.297 127 R C -0.382 176.056 176.300 0.229 0.000 1.226 127 R CA 0.827 57.058 56.100 0.219 0.000 0.848 127 R CB -2.212 28.167 30.300 0.133 0.000 1.224 127 R HN 0.168 nan 8.270 nan 0.000 0.530 128 F N 0.027 120.005 119.950 0.047 0.000 2.532 128 F HA 0.292 4.819 4.527 -0.000 0.000 0.323 128 F C 1.596 177.421 175.800 0.042 0.000 1.234 128 F CA -0.388 57.635 58.000 0.038 0.000 1.323 128 F CB 0.200 39.218 39.000 0.030 0.000 1.183 128 F HN 0.116 nan 8.300 nan 0.000 0.589 129 A N 1.160 124.103 122.820 0.205 0.000 2.409 129 A HA 0.418 4.738 4.320 -0.000 0.000 0.267 129 A C 0.780 178.451 177.584 0.145 0.000 1.127 129 A CA -0.554 51.561 52.037 0.129 0.000 0.795 129 A CB 0.118 19.167 19.000 0.082 0.000 1.061 129 A HN 0.640 nan 8.150 nan 0.000 0.502 130 V N 3.915 123.899 119.914 0.116 0.000 2.379 130 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 130 V C 2.570 178.713 176.094 0.081 0.000 1.044 130 V CA 2.216 64.576 62.300 0.100 0.000 1.036 130 V CB -1.105 30.774 31.823 0.092 0.000 0.664 130 V HN 1.063 nan 8.190 nan 0.000 0.453 131 R N 0.711 121.255 120.500 0.073 0.000 2.097 131 R HA -0.243 4.096 4.340 -0.000 0.000 0.236 131 R C 2.556 178.894 176.300 0.064 0.000 1.135 131 R CA 2.349 58.489 56.100 0.067 0.000 0.934 131 R CB -0.472 29.864 30.300 0.060 0.000 0.846 131 R HN 0.439 nan 8.270 nan 0.000 0.431 132 R N 0.206 120.746 120.500 0.068 0.000 2.097 132 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 132 R C 2.118 178.459 176.300 0.068 0.000 1.135 132 R CA 2.019 58.160 56.100 0.068 0.000 0.934 132 R CB -0.707 29.642 30.300 0.080 0.000 0.846 132 R HN 0.395 nan 8.270 nan 0.000 0.431 133 A N 0.901 123.773 122.820 0.087 0.000 2.159 133 A HA -0.179 4.141 4.320 -0.000 0.000 0.222 133 A C 1.926 179.526 177.584 0.027 0.000 1.163 133 A CA 1.619 53.692 52.037 0.060 0.000 0.664 133 A CB -0.373 18.662 19.000 0.058 0.000 0.803 133 A HN 0.404 nan 8.150 nan 0.000 0.470 134 I N -1.822 118.768 120.570 0.034 0.000 2.900 134 I HA 0.016 4.186 4.170 -0.000 0.000 0.251 134 I C 2.024 178.147 176.117 0.011 0.000 1.102 134 I CA 0.644 61.955 61.300 0.017 0.000 1.457 134 I CB -1.380 36.635 38.000 0.024 0.000 1.285 134 I HN 0.100 nan 8.210 nan 0.000 0.459 135 K N 1.183 121.597 120.400 0.023 0.000 2.228 135 K HA -0.246 4.074 4.320 -0.000 0.000 0.205 135 K C 1.978 178.588 176.600 0.017 0.000 1.045 135 K CA 1.521 57.821 56.287 0.021 0.000 0.931 135 K CB -0.142 32.379 32.500 0.035 0.000 0.727 135 K HN 0.475 nan 8.250 nan 0.000 0.458 136 Q N -0.640 119.174 119.800 0.023 0.000 2.084 136 Q HA 0.018 4.358 4.340 -0.000 0.000 0.194 136 Q C 1.934 177.940 176.000 0.010 0.000 0.969 136 Q CA 0.989 56.805 55.803 0.022 0.000 0.829 136 Q CB -0.080 28.679 28.738 0.036 0.000 0.904 136 Q HN 0.226 nan 8.270 nan 0.000 0.464 137 A N 0.245 123.067 122.820 0.003 0.000 2.032 137 A HA -0.151 4.168 4.320 -0.000 0.000 0.221 137 A C 2.098 179.678 177.584 -0.007 0.000 1.165 137 A CA 1.513 53.545 52.037 -0.008 0.000 0.645 137 A CB -0.653 18.337 19.000 -0.017 0.000 0.807 137 A HN 0.321 nan 8.150 nan 0.000 0.453 138 V N -0.614 119.296 119.914 -0.007 0.000 2.239 138 V HA -0.273 3.847 4.120 -0.000 0.000 0.242 138 V C 2.651 178.744 176.094 -0.002 0.000 1.038 138 V CA 2.256 64.550 62.300 -0.011 0.000 1.002 138 V CB -0.834 30.972 31.823 -0.028 0.000 0.641 138 V HN 0.709 nan 8.190 nan 0.000 0.449 139 Q N 0.768 120.569 119.800 0.001 0.000 2.118 139 Q HA -0.299 4.040 4.340 -0.000 0.000 0.211 139 Q C 2.266 178.270 176.000 0.006 0.000 0.998 139 Q CA 2.467 58.274 55.803 0.006 0.000 0.872 139 Q CB -0.583 28.161 28.738 0.010 0.000 0.925 139 Q HN 0.493 nan 8.270 nan 0.000 0.414 140 R N -0.927 119.576 120.500 0.004 0.000 2.276 140 R HA -0.143 4.197 4.340 -0.000 0.000 0.243 140 R C 1.316 177.617 176.300 0.001 0.000 1.161 140 R CA 1.441 57.543 56.100 0.002 0.000 1.007 140 R CB -0.025 30.274 30.300 -0.002 0.000 0.867 140 R HN 0.302 nan 8.270 nan 0.000 0.472 141 V N -0.257 119.659 119.914 0.004 0.000 3.471 141 V HA -0.046 4.074 4.120 -0.000 0.000 0.258 141 V C 1.915 178.015 176.094 0.009 0.000 1.192 141 V CA 0.601 62.905 62.300 0.006 0.000 1.116 141 V CB 0.323 32.153 31.823 0.013 0.000 0.792 141 V HN 0.245 nan 8.190 nan 0.000 0.459 142 M N -0.250 119.356 119.600 0.010 0.000 2.429 142 M HA 0.071 4.550 4.480 -0.000 0.000 0.265 142 M C 2.107 178.411 176.300 0.008 0.000 1.120 142 M CA 1.065 56.373 55.300 0.012 0.000 1.173 142 M CB -0.992 31.617 32.600 0.017 0.000 1.343 142 M HN 0.407 nan 8.290 nan 0.000 0.464 143 E N 1.288 121.492 120.200 0.007 0.000 2.130 143 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 143 E C 0.674 177.275 176.600 0.002 0.000 0.998 143 E CA 1.615 58.018 56.400 0.005 0.000 0.806 143 E CB 0.126 29.829 29.700 0.006 0.000 0.738 143 E HN 0.449 nan 8.360 nan 0.000 0.459 144 S N -0.039 115.662 115.700 0.000 0.000 2.699 144 S HA 0.391 4.861 4.470 -0.000 0.000 0.251 144 S C 0.364 174.960 174.600 -0.006 0.000 1.179 144 S CA -0.122 58.076 58.200 -0.003 0.000 1.200 144 S CB 0.230 63.428 63.200 -0.004 0.000 0.848 144 S HN 0.465 nan 8.310 nan 0.000 0.472 145 G N 0.189 108.986 108.800 -0.005 0.000 3.265 145 G HA2 0.351 4.311 3.960 -0.000 0.000 0.488 145 G HA3 0.351 4.311 3.960 -0.000 0.000 0.488 145 G C -0.108 174.781 174.900 -0.018 0.000 0.742 145 G CA -0.282 44.812 45.100 -0.011 0.000 0.841 145 G HN 1.748 nan 8.290 nan 0.000 0.457 146 A N 2.250 125.058 122.820 -0.019 0.000 2.456 146 A HA 0.850 5.170 4.320 -0.000 0.000 0.294 146 A C 0.314 177.884 177.584 -0.023 0.000 1.057 146 A CA 0.266 52.283 52.037 -0.034 0.000 0.623 146 A CB 0.426 19.420 19.000 -0.010 0.000 1.338 146 A HN 0.989 nan 8.150 nan 0.000 0.464 147 K N -0.691 119.687 120.400 -0.037 0.000 2.491 147 K HA 0.368 4.688 4.320 -0.000 0.000 0.211 147 K C 0.388 177.169 176.600 0.301 0.000 1.210 147 K CA 0.722 57.046 56.287 0.063 0.000 1.003 147 K CB 1.854 34.309 32.500 -0.075 0.000 1.009 147 K HN 1.101 nan 8.250 nan 0.000 0.577 148 G N 0.936 109.897 108.800 0.268 0.000 2.739 148 G HA2 0.641 4.600 3.960 -0.000 0.000 0.292 148 G HA3 0.641 4.600 3.960 -0.000 0.000 0.292 148 G C -1.739 173.285 174.900 0.205 0.000 1.444 148 G CA -0.429 44.886 45.100 0.357 0.000 1.144 148 G HN 0.070 nan 8.290 nan 0.000 0.550 149 A N 2.286 125.178 122.820 0.119 0.000 2.429 149 A HA 0.851 5.171 4.320 -0.000 0.000 0.289 149 A C -0.784 176.801 177.584 0.002 0.000 1.043 149 A CA -0.748 51.334 52.037 0.075 0.000 0.722 149 A CB 1.847 20.871 19.000 0.040 0.000 1.243 149 A HN 0.729 nan 8.150 nan 0.000 0.415 150 K N 2.552 122.969 120.400 0.030 0.000 2.565 150 K HA 0.626 4.946 4.320 -0.000 0.000 0.249 150 K C -1.784 174.811 176.600 -0.010 0.000 0.958 150 K CA -0.371 55.839 56.287 -0.128 0.000 0.806 150 K CB 1.958 34.280 32.500 -0.296 0.000 1.194 150 K HN 0.482 nan 8.250 nan 0.000 0.434 151 V N 5.507 125.356 119.914 -0.108 0.000 2.628 151 V HA 0.597 4.717 4.120 -0.000 0.000 0.306 151 V C -0.311 175.752 176.094 -0.051 0.000 1.045 151 V CA -0.796 61.499 62.300 -0.008 0.000 0.905 151 V CB 1.725 33.542 31.823 -0.010 0.000 0.997 151 V HN 0.679 nan 8.190 nan 0.000 0.436 152 I N 3.561 124.169 120.570 0.065 0.000 2.569 152 I HA 0.575 4.745 4.170 -0.000 0.000 0.290 152 I C -1.008 175.184 176.117 0.125 0.000 1.088 152 I CA -0.802 60.548 61.300 0.082 0.000 1.047 152 I CB 2.315 40.387 38.000 0.120 0.000 1.237 152 I HN 0.279 nan 8.210 nan 0.000 0.421 153 V N 3.904 123.888 119.914 0.116 0.000 2.628 153 V HA 0.466 4.585 4.120 -0.000 0.000 0.306 153 V C 0.422 176.590 176.094 0.123 0.000 1.045 153 V CA -0.589 61.783 62.300 0.120 0.000 0.905 153 V CB 1.810 33.692 31.823 0.098 0.000 0.997 153 V HN 0.936 nan 8.190 nan 0.000 0.436 154 S N 3.398 119.175 115.700 0.128 0.000 2.549 154 S HA 0.540 5.010 4.470 -0.000 0.000 0.260 154 S C 0.623 175.279 174.600 0.095 0.000 1.217 154 S CA 0.134 58.400 58.200 0.110 0.000 1.001 154 S CB 0.431 63.702 63.200 0.118 0.000 1.059 154 S HN 1.223 nan 8.310 nan 0.000 0.537 155 G N -1.885 106.964 108.800 0.082 0.000 2.580 155 G HA2 0.485 4.445 3.960 -0.000 0.000 0.278 155 G HA3 0.485 4.445 3.960 -0.000 0.000 0.278 155 G C 0.048 174.997 174.900 0.082 0.000 1.212 155 G CA -0.799 44.343 45.100 0.069 0.000 0.939 155 G HN 0.719 nan 8.290 nan 0.000 0.513 156 R N -1.878 118.659 120.500 0.061 0.000 3.686 156 R HA -0.153 4.187 4.340 -0.000 0.000 0.474 156 R C 0.337 176.661 176.300 0.041 0.000 0.959 156 R CA 0.348 56.485 56.100 0.061 0.000 1.229 156 R CB -2.141 28.243 30.300 0.141 0.000 1.907 156 R HN 0.580 nan 8.270 nan 0.000 0.511 157 I N 1.934 122.533 120.570 0.047 0.000 2.872 157 I HA -0.061 4.109 4.170 -0.000 0.000 0.287 157 I C 1.528 177.627 176.117 -0.031 0.000 1.197 157 I CA 1.988 63.315 61.300 0.045 0.000 1.390 157 I CB 0.059 38.090 38.000 0.052 0.000 1.400 157 I HN 0.518 nan 8.210 nan 0.000 0.544 158 G N 4.495 113.253 108.800 -0.070 0.000 2.149 158 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.235 158 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.235 158 G C 0.928 175.589 174.900 -0.397 0.000 1.018 158 G CA 0.093 45.094 45.100 -0.165 0.000 0.728 158 G HN 1.461 nan 8.290 nan 0.000 0.508 159 G N -1.059 107.261 108.800 -0.800 0.000 2.186 159 G HA2 0.099 4.058 3.960 -0.000 0.000 0.266 159 G HA3 0.099 4.058 3.960 -0.000 0.000 0.266 159 G C 1.020 175.713 174.900 -0.345 0.000 0.982 159 G CA 1.318 45.867 45.100 -0.918 0.000 0.670 159 G HN 2.407 nan 8.290 nan 0.000 0.533 160 A N 0.059 122.750 122.820 -0.215 0.000 2.545 160 A HA 0.467 4.787 4.320 -0.000 0.000 0.253 160 A C 1.207 178.748 177.584 -0.071 0.000 1.074 160 A CA 1.361 53.333 52.037 -0.107 0.000 0.760 160 A CB 0.082 19.043 19.000 -0.065 0.000 1.005 160 A HN 0.707 nan 8.150 nan 0.000 0.506 161 E N 1.187 121.356 120.200 -0.051 0.000 2.267 161 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 161 E C 0.705 177.299 176.600 -0.011 0.000 0.998 161 E CA 1.248 57.634 56.400 -0.023 0.000 0.830 161 E CB 0.117 29.807 29.700 -0.016 0.000 0.751 161 E HN 0.717 nan 8.360 nan 0.000 0.491 162 Q N 0.511 120.302 119.800 -0.015 0.000 2.465 162 Q HA 0.342 4.681 4.340 -0.000 0.000 0.237 162 Q C -1.332 174.668 176.000 -0.001 0.000 1.051 162 Q CA -0.248 55.551 55.803 -0.006 0.000 0.874 162 Q CB 1.062 29.795 28.738 -0.008 0.000 1.207 162 Q HN 0.220 nan 8.270 nan 0.000 0.508 163 A N 5.094 127.920 122.820 0.010 0.000 2.515 163 A HA 0.244 4.564 4.320 -0.000 0.000 0.263 163 A C 0.019 177.616 177.584 0.022 0.000 1.096 163 A CA 0.145 52.196 52.037 0.022 0.000 0.769 163 A CB 0.116 19.136 19.000 0.033 0.000 1.040 163 A HN 0.886 nan 8.150 nan 0.000 0.505 164 R N 0.672 121.188 120.500 0.027 0.000 2.641 164 R HA 0.779 5.118 4.340 -0.000 0.000 0.197 164 R C -0.364 175.964 176.300 0.047 0.000 1.408 164 R CA -0.283 55.835 56.100 0.030 0.000 1.040 164 R CB 0.516 30.832 30.300 0.026 0.000 2.279 164 R HN 0.638 nan 8.270 nan 0.000 0.520 165 T N 0.270 114.858 114.554 0.058 0.000 3.291 165 T HA 0.160 4.510 4.350 -0.000 0.000 0.344 165 T C -2.000 172.767 174.700 0.111 0.000 1.293 165 T CA -0.585 61.565 62.100 0.084 0.000 1.108 165 T CB 1.468 70.385 68.868 0.083 0.000 1.231 165 T HN 0.314 nan 8.240 nan 0.000 0.474 166 E N 3.057 123.334 120.200 0.129 0.000 2.113 166 E HA 0.534 4.884 4.350 -0.000 0.000 0.273 166 E C -1.472 175.249 176.600 0.202 0.000 0.924 166 E CA -0.463 56.027 56.400 0.151 0.000 0.764 166 E CB 0.691 30.457 29.700 0.110 0.000 1.104 166 E HN 0.566 nan 8.360 nan 0.000 0.406 167 W N 3.608 124.916 121.300 0.014 0.000 2.436 167 W HA 0.712 5.372 4.660 -0.000 0.000 0.347 167 W C -0.932 175.590 176.519 0.006 0.000 1.136 167 W CA -0.276 57.070 57.345 0.001 0.000 1.286 167 W CB 1.388 30.840 29.460 -0.014 0.000 1.253 167 W HN 0.554 nan 8.180 nan 0.000 0.617 168 A N 2.837 125.373 122.820 -0.474 0.000 2.158 168 A HA 0.604 4.923 4.320 -0.000 0.000 0.289 168 A C -1.565 175.683 177.584 -0.560 0.000 0.995 168 A CA -0.055 51.762 52.037 -0.367 0.000 0.915 168 A CB -0.399 18.536 19.000 -0.107 0.000 1.002 168 A HN 1.635 nan 8.150 nan 0.000 0.343 169 A N 1.688 124.174 122.820 -0.558 0.000 2.608 169 A HA 0.929 5.248 4.320 -0.000 0.000 0.292 169 A C -0.925 176.540 177.584 -0.198 0.000 1.066 169 A CA -0.012 51.785 52.037 -0.401 0.000 0.676 169 A CB 1.533 20.189 19.000 -0.573 0.000 1.277 169 A HN 1.678 nan 8.150 nan 0.000 0.413 170 Q N 0.025 119.764 119.800 -0.101 0.000 2.418 170 Q HA 0.562 4.902 4.340 -0.000 0.000 0.282 170 Q C 0.273 176.278 176.000 0.008 0.000 1.044 170 Q CA 0.327 56.113 55.803 -0.027 0.000 0.813 170 Q CB 2.045 30.779 28.738 -0.007 0.000 1.428 170 Q HN 2.761 nan 8.270 nan 0.000 0.402 171 G N 2.159 110.977 108.800 0.030 0.000 2.496 171 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.243 171 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.243 171 G C -1.008 173.920 174.900 0.047 0.000 1.176 171 G CA -0.151 44.984 45.100 0.060 0.000 0.940 171 G HN 0.641 nan 8.290 nan 0.000 0.573 172 R N -1.126 119.420 120.500 0.077 0.000 2.807 172 R HA 0.666 5.006 4.340 -0.000 0.000 0.276 172 R C -1.284 174.899 176.300 -0.194 0.000 0.979 172 R CA -0.695 55.379 56.100 -0.043 0.000 0.928 172 R CB 2.637 32.911 30.300 -0.042 0.000 1.191 172 R HN 0.684 nan 8.270 nan 0.000 0.471 173 V N 2.752 122.471 119.914 -0.325 0.000 2.791 173 V HA 0.161 4.281 4.120 -0.000 0.000 0.258 173 V C -2.385 173.500 176.094 -0.350 0.000 0.875 173 V CA -1.049 61.016 62.300 -0.392 0.000 0.922 173 V CB 1.546 33.294 31.823 -0.125 0.000 1.034 173 V HN 0.674 nan 8.190 nan 0.000 0.492 174 P HA 0.185 nan 4.420 nan 0.000 0.235 174 P C 1.334 178.585 177.300 -0.081 0.000 1.720 174 P CA 0.181 63.131 63.100 -0.250 0.000 1.003 174 P CB 0.080 31.629 31.700 -0.253 0.000 1.968 175 L N -0.744 120.447 121.223 -0.053 0.000 2.270 175 L HA -0.259 4.080 4.340 -0.000 0.000 0.217 175 L C 1.982 179.006 176.870 0.257 0.000 1.107 175 L CA 1.649 56.546 54.840 0.095 0.000 0.772 175 L CB -0.733 41.350 42.059 0.041 0.000 0.902 175 L HN 0.491 nan 8.230 nan 0.000 0.439 176 H N -2.087 117.033 119.070 0.082 0.000 2.520 176 H HA 0.075 4.631 4.556 -0.000 0.000 0.279 176 H C 0.618 176.081 175.328 0.225 0.000 0.990 176 H CA -0.169 55.962 56.048 0.139 0.000 1.288 176 H CB 0.375 30.166 29.762 0.050 0.000 1.446 176 H HN 0.191 nan 8.280 nan 0.000 0.538 177 T N 2.924 117.625 114.554 0.245 0.000 2.834 177 T HA -0.020 4.330 4.350 -0.000 0.000 0.298 177 T C 1.383 176.169 174.700 0.144 0.000 0.966 177 T CA -0.242 61.951 62.100 0.155 0.000 1.141 177 T CB 1.173 70.088 68.868 0.078 0.000 0.905 177 T HN 0.137 nan 8.240 nan 0.000 0.535 178 L N 2.986 124.251 121.223 0.069 0.000 2.095 178 L HA 0.027 4.367 4.340 -0.000 0.000 0.204 178 L C 2.024 178.910 176.870 0.026 0.000 1.080 178 L CA 1.510 56.333 54.840 -0.028 0.000 0.759 178 L CB -0.804 41.186 42.059 -0.115 0.000 0.914 178 L HN 0.721 nan 8.230 nan 0.000 0.439 179 R N 0.320 120.854 120.500 0.056 0.000 4.559 179 R HA 0.274 4.614 4.340 -0.000 0.000 0.177 179 R C 0.745 177.145 176.300 0.167 0.000 1.875 179 R CA 0.595 56.744 56.100 0.082 0.000 1.509 179 R CB -0.330 30.013 30.300 0.072 0.000 1.395 179 R HN 0.136 nan 8.270 nan 0.000 0.830 180 A N 1.988 124.927 122.820 0.198 0.000 1.988 180 A HA 0.045 4.364 4.320 -0.000 0.000 0.198 180 A C 0.708 178.477 177.584 0.308 0.000 1.507 180 A CA 0.212 52.492 52.037 0.405 0.000 0.901 180 A CB 0.095 19.300 19.000 0.342 0.000 1.007 180 A HN 0.660 nan 8.150 nan 0.000 0.502 181 N N -0.462 118.340 118.700 0.170 0.000 2.681 181 N HA -0.143 4.597 4.740 -0.000 0.000 0.259 181 N C -0.916 174.672 175.510 0.131 0.000 1.066 181 N CA 0.645 53.753 53.050 0.096 0.000 0.717 181 N CB -1.822 36.680 38.487 0.025 0.000 0.885 181 N HN 0.474 nan 8.380 nan 0.000 0.547 182 I N 0.236 120.929 120.570 0.205 0.000 2.354 182 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 182 I C 0.333 176.548 176.117 0.163 0.000 0.989 182 I CA -0.925 60.522 61.300 0.244 0.000 1.188 182 I CB 1.238 39.443 38.000 0.341 0.000 1.342 182 I HN 0.231 nan 8.210 nan 0.000 0.457 183 D N 6.122 126.597 120.400 0.124 0.000 2.317 183 D HA 0.083 4.723 4.640 -0.000 0.000 0.252 183 D C -1.188 175.156 176.300 0.073 0.000 1.174 183 D CA 0.105 54.155 54.000 0.084 0.000 0.866 183 D CB 0.659 41.485 40.800 0.044 0.000 1.127 183 D HN 0.339 nan 8.370 nan 0.000 0.467 184 Y N 2.790 123.051 120.300 -0.066 0.000 2.352 184 Y HA 0.611 5.160 4.550 -0.000 0.000 0.339 184 Y C -0.336 175.515 175.900 -0.081 0.000 0.992 184 Y CA -0.627 57.364 58.100 -0.181 0.000 1.100 184 Y CB 1.531 39.877 38.460 -0.190 0.000 1.192 184 Y HN 0.356 nan 8.280 nan 0.000 0.458 185 G N 5.258 113.536 108.800 -0.870 0.000 2.638 185 G HA2 0.508 4.468 3.960 -0.000 0.000 0.302 185 G HA3 0.508 4.468 3.960 -0.000 0.000 0.302 185 G C -2.550 171.995 174.900 -0.592 0.000 1.365 185 G CA -0.693 44.025 45.100 -0.637 0.000 0.987 185 G HN 0.579 nan 8.290 nan 0.000 0.495 186 F N 1.838 121.483 119.950 -0.509 0.000 2.547 186 F HA 0.823 5.349 4.527 -0.000 0.000 0.316 186 F C -0.344 175.366 175.800 -0.149 0.000 1.121 186 F CA -1.249 56.578 58.000 -0.287 0.000 0.911 186 F CB 2.048 40.932 39.000 -0.193 0.000 1.179 186 F HN 0.776 nan 8.300 nan 0.000 0.443 187 A N 6.060 128.313 122.820 -0.944 0.000 2.435 187 A HA 0.742 5.062 4.320 -0.000 0.000 0.304 187 A C -1.199 175.826 177.584 -0.932 0.000 1.064 187 A CA -0.737 50.796 52.037 -0.840 0.000 0.727 187 A CB 1.211 19.989 19.000 -0.370 0.000 1.284 187 A HN 0.728 nan 8.150 nan 0.000 0.415 188 L N 0.525 121.362 121.223 -0.643 0.000 2.788 188 L HA 0.803 5.143 4.340 -0.000 0.000 0.151 188 L C 0.871 177.634 176.870 -0.179 0.000 1.548 188 L CA 0.897 55.527 54.840 -0.350 0.000 2.184 188 L CB -0.569 41.348 42.059 -0.238 0.000 2.730 188 L HN 1.504 nan 8.230 nan 0.000 0.588 189 A N -0.397 122.355 122.820 -0.113 0.000 1.518 189 A HA 0.281 4.601 4.320 -0.000 0.000 0.231 189 A C -0.357 177.187 177.584 -0.066 0.000 0.946 189 A CA -0.617 51.375 52.037 -0.076 0.000 0.693 189 A CB -0.087 18.891 19.000 -0.037 0.000 0.601 189 A HN 0.608 nan 8.150 nan 0.000 0.324 190 R N 1.935 122.384 120.500 -0.085 0.000 2.791 190 R HA 0.244 4.584 4.340 -0.000 0.000 0.357 190 R C 0.341 176.552 176.300 -0.147 0.000 1.173 190 R CA 0.307 56.352 56.100 -0.091 0.000 1.060 190 R CB 0.390 30.645 30.300 -0.076 0.000 1.406 190 R HN 0.886 nan 8.270 nan 0.000 0.580 191 T N -1.589 112.826 114.554 -0.231 0.000 2.923 191 T HA -0.093 4.257 4.350 -0.000 0.000 0.304 191 T C 1.443 175.852 174.700 -0.485 0.000 1.044 191 T CA 0.100 61.907 62.100 -0.489 0.000 1.141 191 T CB 0.967 69.245 68.868 -0.984 0.000 1.023 191 T HN 0.121 nan 8.240 nan 0.000 0.533 192 T N 1.696 116.005 114.554 -0.408 0.000 2.792 192 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 192 T C 0.951 175.583 174.700 -0.113 0.000 1.059 192 T CA 2.042 64.024 62.100 -0.198 0.000 1.136 192 T CB -0.686 68.122 68.868 -0.099 0.000 0.846 192 T HN 0.952 nan 8.240 nan 0.000 0.489 193 Y N 0.219 120.530 120.300 0.018 0.000 2.645 193 Y HA 0.634 5.184 4.550 -0.000 0.000 0.307 193 Y C 0.979 176.891 175.900 0.020 0.000 1.151 193 Y CA -0.955 57.156 58.100 0.018 0.000 1.291 193 Y CB -0.567 37.905 38.460 0.020 0.000 1.135 193 Y HN 0.185 nan 8.280 nan 0.000 0.523 194 G N -0.682 108.163 108.800 0.075 0.000 2.217 194 G HA2 0.216 4.176 3.960 -0.000 0.000 0.126 194 G HA3 0.216 4.176 3.960 -0.000 0.000 0.126 194 G C -1.581 173.336 174.900 0.029 0.000 1.293 194 G CA -0.260 44.896 45.100 0.094 0.000 1.219 194 G HN 0.323 nan 8.290 nan 0.000 0.477 195 V N 0.823 120.776 119.914 0.067 0.000 3.023 195 V HA 0.643 4.763 4.120 -0.000 0.000 0.294 195 V C -0.891 175.253 176.094 0.082 0.000 1.324 195 V CA -0.778 61.548 62.300 0.044 0.000 0.979 195 V CB 1.929 33.778 31.823 0.043 0.000 1.093 195 V HN 0.812 nan 8.190 nan 0.000 0.434 196 L N 2.146 123.411 121.223 0.070 0.000 2.279 196 L HA 0.951 5.291 4.340 -0.000 0.000 0.262 196 L C 0.363 177.306 176.870 0.123 0.000 1.019 196 L CA -0.286 54.614 54.840 0.100 0.000 0.823 196 L CB 2.149 44.262 42.059 0.091 0.000 1.358 196 L HN 0.847 nan 8.230 nan 0.000 0.432 197 G N 0.109 109.022 108.800 0.189 0.000 2.638 197 G HA2 0.624 4.584 3.960 -0.000 0.000 0.302 197 G HA3 0.624 4.584 3.960 -0.000 0.000 0.302 197 G C -1.698 173.402 174.900 0.334 0.000 1.365 197 G CA -0.264 45.070 45.100 0.390 0.000 0.987 197 G HN 0.232 nan 8.290 nan 0.000 0.495 198 V N 1.617 121.728 119.914 0.329 0.000 2.588 198 V HA 0.501 4.621 4.120 -0.000 0.000 0.304 198 V C -0.220 176.070 176.094 0.327 0.000 1.042 198 V CA -0.985 61.447 62.300 0.219 0.000 0.877 198 V CB 1.897 33.741 31.823 0.036 0.000 0.996 198 V HN 0.686 nan 8.190 nan 0.000 0.425 199 K N 2.749 123.308 120.400 0.265 0.000 2.182 199 K HA 0.831 5.150 4.320 -0.000 0.000 0.262 199 K C -0.468 176.240 176.600 0.179 0.000 0.957 199 K CA -0.450 55.990 56.287 0.255 0.000 0.842 199 K CB 2.165 34.948 32.500 0.472 0.000 1.099 199 K HN 0.836 nan 8.250 nan 0.000 0.438 200 A N 3.429 126.230 122.820 -0.032 0.000 2.304 200 A HA 0.520 4.840 4.320 -0.000 0.000 0.314 200 A C -1.627 175.921 177.584 -0.060 0.000 1.187 200 A CA -0.562 51.473 52.037 -0.004 0.000 0.810 200 A CB 0.330 19.273 19.000 -0.095 0.000 1.183 200 A HN 0.635 nan 8.150 nan 0.000 0.487 201 Y N 3.151 123.480 120.300 0.048 0.000 2.338 201 Y HA 0.446 4.996 4.550 -0.000 0.000 0.328 201 Y C -0.085 175.868 175.900 0.088 0.000 0.965 201 Y CA -1.002 57.162 58.100 0.107 0.000 1.208 201 Y CB 1.588 40.104 38.460 0.092 0.000 1.132 201 Y HN 0.481 nan 8.280 nan 0.000 0.469 202 I N 5.288 125.976 120.570 0.196 0.000 2.460 202 I HA 0.095 4.265 4.170 -0.000 0.000 0.277 202 I C -0.584 175.658 176.117 0.209 0.000 1.057 202 I CA -0.702 60.692 61.300 0.157 0.000 1.179 202 I CB 0.268 38.313 38.000 0.075 0.000 1.329 202 I HN 0.424 nan 8.210 nan 0.000 0.478 203 F N 7.118 127.122 119.950 0.090 0.000 2.466 203 F HA 0.370 4.897 4.527 -0.000 0.000 0.363 203 F C -0.036 175.796 175.800 0.054 0.000 1.109 203 F CA 0.053 58.101 58.000 0.080 0.000 1.161 203 F CB 0.568 39.614 39.000 0.076 0.000 1.117 203 F HN 0.318 nan 8.300 nan 0.000 0.539 204 L N 4.144 125.155 121.223 -0.354 0.000 2.600 204 L HA 0.506 4.846 4.340 -0.000 0.000 0.179 204 L C 1.196 177.692 176.870 -0.624 0.000 1.609 204 L CA -0.497 54.109 54.840 -0.390 0.000 3.107 204 L CB -0.747 41.217 42.059 -0.158 0.000 2.940 204 L HN 0.603 nan 8.230 nan 0.000 0.916 205 G N 0.443 109.045 108.800 -0.330 0.000 2.398 205 G HA2 0.155 4.114 3.960 -0.000 0.000 0.246 205 G HA3 0.155 4.114 3.960 -0.000 0.000 0.246 205 G C -0.582 174.185 174.900 -0.221 0.000 1.289 205 G CA -0.150 44.797 45.100 -0.254 0.000 0.869 205 G HN 0.394 nan 8.290 nan 0.000 0.543 206 E N 0.934 121.047 120.200 -0.145 0.000 2.319 206 E HA 0.331 4.681 4.350 -0.000 0.000 0.268 206 E C 0.473 177.102 176.600 0.048 0.000 1.050 206 E CA -0.553 55.876 56.400 0.049 0.000 0.878 206 E CB 0.904 30.687 29.700 0.139 0.000 1.066 206 E HN 0.522 nan 8.360 nan 0.000 0.406 207 V N 0.834 120.798 119.914 0.083 0.000 5.767 207 V HA -0.292 3.828 4.120 -0.000 0.000 0.311 207 V C 0.178 176.291 176.094 0.032 0.000 0.532 207 V CA 1.462 63.794 62.300 0.053 0.000 0.659 207 V CB -3.294 28.553 31.823 0.042 0.000 0.353 207 V HN 0.714 nan 8.190 nan 0.000 1.082 208 I N 0.000 120.590 120.570 0.033 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494