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 2j00_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 0.863 119.544 118.700 -0.032 0.000 3.585 3 N HA 0.446 5.186 4.740 0.000 0.000 0.298 3 N C -0.618 174.865 175.510 -0.046 0.000 1.392 3 N CA -0.504 52.522 53.050 -0.040 0.000 0.683 3 N CB 0.062 38.528 38.487 -0.035 0.000 3.422 3 N HN 0.671 nan 8.380 nan 0.000 0.473 4 K N 0.613 120.986 120.400 -0.045 0.000 6.958 4 K HA -0.115 4.205 4.320 0.000 0.000 0.778 4 K C 0.095 176.641 176.600 -0.091 0.000 2.415 4 K CA 0.351 56.610 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 0.462 120.944 120.570 -0.146 0.000 3.269 5 I HA 0.140 4.310 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 -0.159 61.045 61.300 -0.160 0.000 1.263 5 I CB 0.362 38.179 38.000 -0.304 0.000 1.439 5 I HN 0.677 nan 8.210 nan 0.000 0.637 6 H N 5.156 124.110 119.070 -0.193 0.000 2.934 6 H HA 0.259 4.815 4.556 0.000 0.000 0.273 6 H C -1.611 173.618 175.328 -0.164 0.000 1.121 6 H CA -1.817 54.073 56.048 -0.263 0.000 1.451 6 H CB 0.860 30.501 29.762 -0.202 0.000 1.469 6 H HN 0.430 nan 8.280 nan 0.000 0.476 7 P HA -0.230 nan 4.420 nan 0.000 0.223 7 P C 0.907 178.236 177.300 0.048 0.000 1.140 7 P CA 0.900 64.067 63.100 0.113 0.000 0.783 7 P CB 0.374 32.118 31.700 0.073 0.000 0.759 8 I N 0.300 120.764 120.570 -0.177 0.000 2.641 8 I HA 0.033 4.203 4.170 0.000 0.000 0.232 8 I C 2.825 178.764 176.117 -0.296 0.000 1.060 8 I CA 1.522 62.642 61.300 -0.300 0.000 1.417 8 I CB -2.222 35.439 38.000 -0.566 0.000 1.227 8 I HN -0.005 nan 8.210 nan 0.000 0.434 9 G N 0.695 109.231 108.800 -0.440 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 1.618 176.469 174.900 -0.082 0.000 1.102 9 G CA 0.764 45.709 45.100 -0.260 0.000 0.742 9 G HN 0.259 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 0.093 4.620 4.527 0.000 0.000 0.291 10 F C 2.639 178.374 175.800 -0.108 0.000 1.137 10 F CA 1.047 58.981 58.000 -0.110 0.000 1.178 10 F CB -0.378 38.583 39.000 -0.064 0.000 0.995 10 F HN -0.063 nan 8.300 nan 0.000 0.472 11 R N 1.039 121.430 120.500 -0.181 0.000 2.127 11 R HA -0.151 4.190 4.340 0.000 0.000 0.238 11 R C 2.290 178.446 176.300 -0.240 0.000 1.134 11 R CA 0.758 56.687 56.100 -0.284 0.000 0.975 11 R CB -1.613 28.612 30.300 -0.126 0.000 0.865 11 R HN 0.393 nan 8.270 nan 0.000 0.447 12 L N 0.337 121.410 121.223 -0.251 0.000 2.274 12 L HA -0.349 3.991 4.340 0.000 0.000 0.248 12 L C 2.045 178.723 176.870 -0.320 0.000 1.118 12 L CA 2.769 57.382 54.840 -0.378 0.000 0.837 12 L CB -1.781 39.995 42.059 -0.471 0.000 0.973 12 L HN 0.385 nan 8.230 nan 0.000 0.435 13 G N -0.018 108.639 108.800 -0.238 0.000 2.802 13 G HA2 -0.331 3.629 3.960 0.000 0.000 0.222 13 G HA3 -0.331 3.629 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 1.437 46.511 45.100 -0.044 0.000 0.787 13 G HN 0.555 nan 8.290 nan 0.000 0.643 14 I N -1.924 118.616 120.570 -0.050 0.000 3.674 14 I HA 0.333 4.503 4.170 0.000 0.000 0.287 14 I C 1.893 177.989 176.117 -0.035 0.000 1.270 14 I CA 0.424 61.711 61.300 -0.022 0.000 0.949 14 I CB 1.196 39.168 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 0.426 175.130 174.700 0.006 0.000 1.441 15 T CA 1.933 64.029 62.100 -0.007 0.000 2.357 15 T CB -1.029 67.824 68.868 -0.025 0.000 2.803 15 T HN 0.751 nan 8.240 nan 0.000 0.589 16 R N 3.951 124.439 120.500 -0.020 0.000 2.298 16 R HA 0.411 4.751 4.340 0.000 0.000 0.310 16 R C -0.988 175.310 176.300 -0.004 0.000 1.068 16 R CA -0.118 55.972 56.100 -0.017 0.000 0.957 16 R CB 0.397 30.666 30.300 -0.053 0.000 1.003 16 R HN 0.381 nan 8.270 nan 0.000 0.454 17 D N 2.856 123.306 120.400 0.082 0.000 2.340 17 D HA 0.159 4.799 4.640 0.000 0.000 0.251 17 D C -0.034 176.409 176.300 0.239 0.000 1.080 17 D CA -0.227 53.921 54.000 0.247 0.000 0.971 17 D CB 0.458 41.417 40.800 0.265 0.000 1.137 17 D HN 0.430 nan 8.370 nan 0.000 0.475 18 W N 1.140 122.428 121.300 -0.021 0.000 2.435 18 W HA -0.082 4.578 4.660 0.000 0.000 0.337 18 W C 1.529 178.045 176.519 -0.006 0.000 1.300 18 W CA 0.184 57.516 57.345 -0.023 0.000 1.298 18 W CB 0.342 29.778 29.460 -0.041 0.000 1.217 18 W HN 0.593 nan 8.180 nan 0.000 0.565 19 E N 1.782 122.071 120.200 0.149 0.000 2.418 19 E HA -0.123 4.227 4.350 0.000 0.000 0.197 19 E C 0.268 176.958 176.600 0.151 0.000 1.026 19 E CA 0.598 57.055 56.400 0.096 0.000 0.862 19 E CB 0.288 30.011 29.700 0.039 0.000 0.799 19 E HN 0.159 nan 8.360 nan 0.000 0.518 20 S N -0.092 115.746 115.700 0.231 0.000 2.776 20 S HA 0.337 4.807 4.470 0.000 0.000 0.284 20 S C -1.308 173.431 174.600 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 64.027 63.200 0.336 0.000 1.037 20 S HN 0.278 nan 8.310 nan 0.000 0.485 21 R N 4.588 125.235 120.500 0.246 0.000 2.476 21 R HA 0.797 5.137 4.340 0.000 0.000 0.305 21 R C -0.565 175.848 176.300 0.188 0.000 0.965 21 R CA -0.790 55.329 56.100 0.032 0.000 0.867 21 R CB 1.009 31.323 30.300 0.023 0.000 1.176 21 R HN 0.670 nan 8.270 nan 0.000 0.447 22 W N 1.561 122.839 121.300 -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 56.205 57.345 -0.006 0.000 1.202 22 W CB 0.238 29.681 29.460 -0.028 0.000 1.453 22 W HN 0.495 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 -1.030 175.097 175.900 0.378 0.000 1.089 23 Y CA -0.497 57.687 58.100 0.140 0.000 1.049 23 Y CB 1.798 40.296 38.460 0.063 0.000 1.296 23 Y HN 0.967 nan 8.280 nan 0.000 0.470 24 A N 1.553 123.643 122.820 -1.216 0.000 2.586 24 A HA 0.602 4.922 4.320 0.000 0.000 0.296 24 A C -1.045 176.124 177.584 -0.691 0.000 1.040 24 A CA -0.278 51.422 52.037 -0.563 0.000 0.701 24 A CB 0.315 19.378 19.000 0.106 0.000 1.277 24 A HN 1.398 nan 8.150 nan 0.000 0.413 25 G N -0.043 108.651 108.800 -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 -0.096 120.333 120.400 0.049 0.000 2.218 26 K HA -0.136 4.184 4.320 0.000 0.000 0.205 26 K C 1.875 178.523 176.600 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 32.443 32.500 0.010 0.000 0.728 26 K HN 0.238 nan 8.250 nan 0.000 0.454 27 K N 1.196 121.649 120.400 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 -1.333 118.572 119.800 0.175 0.000 2.309 28 Q HA 0.236 4.576 4.340 0.000 0.000 0.270 28 Q C -0.617 175.543 176.000 0.268 0.000 1.023 28 Q CA -0.192 55.767 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 1.734 177.716 175.900 0.136 0.000 1.126 29 Y CA 0.057 58.245 58.100 0.147 0.000 1.061 29 Y CB 0.515 38.993 38.460 0.030 0.000 1.370 29 Y HN 0.499 nan 8.280 nan 0.000 0.537 30 R N 0.114 120.789 120.500 0.291 0.000 2.193 30 R HA -0.128 4.212 4.340 0.000 0.000 0.229 30 R C 1.261 177.521 176.300 -0.067 0.000 1.110 30 R CA 1.879 58.035 56.100 0.092 0.000 0.988 30 R CB -0.278 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 0.459 119.581 119.070 0.087 0.000 2.329 31 H HA -0.022 4.534 4.556 0.000 0.000 0.306 31 H C 2.011 177.315 175.328 -0.040 0.000 1.062 31 H CA 1.356 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 1.020 122.264 121.223 0.035 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 -0.142 0.000 1.158 32 L CA 0.181 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 -0.282 120.982 121.223 0.068 0.000 2.185 33 L HA -0.022 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 1.170 56.099 54.840 0.148 0.000 0.780 33 L CB -0.363 41.785 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 2.441 179.323 176.870 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 41.626 42.059 0.026 0.000 0.890 34 L HN 0.570 nan 8.230 nan 0.000 0.434 35 E N -0.101 120.099 120.200 0.000 0.000 2.007 35 E HA -0.337 4.013 4.350 0.000 0.000 0.203 35 E C 1.822 178.399 176.600 -0.039 0.000 1.020 35 E CA 2.048 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 -0.360 120.003 120.400 -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 0.033 0.000 0.998 36 D CA 1.162 55.153 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 0.094 119.917 119.800 0.038 0.000 2.013 37 Q HA 0.016 4.356 4.340 0.000 0.000 0.195 37 Q C 2.030 178.044 176.000 0.024 0.000 0.974 37 Q CA 1.234 57.062 55.803 0.042 0.000 0.826 37 Q CB -0.072 28.695 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 -0.117 4.223 4.340 0.000 0.000 0.240 38 R C 2.011 178.312 176.300 0.003 0.000 1.144 38 R CA 1.506 57.611 56.100 0.008 0.000 0.992 38 R CB -0.824 29.480 30.300 0.006 0.000 0.869 38 R HN 0.269 nan 8.270 nan 0.000 0.462 39 I N 1.285 121.854 120.570 -0.002 0.000 2.094 39 I HA -0.220 3.950 4.170 0.000 0.000 0.234 39 I C 2.662 178.783 176.117 0.006 0.000 1.063 39 I CA 1.399 62.696 61.300 -0.005 0.000 1.328 39 I CB -0.388 37.603 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 1.459 57.571 56.100 0.020 0.000 0.976 40 R CB -0.851 29.467 30.300 0.030 0.000 0.866 40 R HN 0.548 nan 8.270 nan 0.000 0.449 41 G N 1.333 110.141 108.800 0.013 0.000 2.446 41 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 41 G HA3 -0.275 3.685 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 0.505 45.609 45.100 0.008 0.000 0.771 41 G HN 0.179 nan 8.290 nan 0.000 0.551 42 L N 0.346 121.573 121.223 0.005 0.000 2.044 42 L HA 0.207 4.547 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 1.122 55.966 54.840 0.006 0.000 0.747 42 L CB -0.409 41.652 42.059 0.004 0.000 0.903 42 L HN 0.201 nan 8.230 nan 0.000 0.435 43 L N -0.676 120.556 121.223 0.014 0.000 2.042 43 L HA -0.251 4.089 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 1.607 56.460 54.840 0.022 0.000 0.749 43 L CB -0.730 41.342 42.059 0.022 0.000 0.893 43 L HN 0.364 nan 8.230 nan 0.000 0.432 44 E N -0.154 120.057 120.200 0.018 0.000 2.268 44 E HA -0.158 4.192 4.350 0.000 0.000 0.195 44 E C 1.759 178.364 176.600 0.010 0.000 0.995 44 E CA 0.710 57.117 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 1.264 121.670 120.400 0.010 0.000 2.118 45 K HA -0.005 4.315 4.320 0.000 0.000 0.204 45 K C 0.644 177.276 176.600 0.054 0.000 1.049 45 K CA 0.339 56.634 56.287 0.014 0.000 1.016 45 K CB -0.090 32.413 32.500 0.005 0.000 1.204 45 K HN -0.037 nan 8.250 nan 0.000 0.456 46 E N 1.663 121.888 120.200 0.041 0.000 2.574 46 E HA -0.049 4.301 4.350 0.000 0.000 0.306 46 E C -0.012 176.616 176.600 0.047 0.000 1.166 46 E CA 0.157 56.583 56.400 0.044 0.000 1.263 46 E CB -0.064 29.651 29.700 0.025 0.000 1.078 46 E HN 0.185 nan 8.360 nan 0.000 0.481 47 L N 0.217 121.484 121.223 0.073 0.000 5.660 47 L HA -0.039 4.301 4.340 0.000 0.000 0.574 47 L C 0.667 177.592 176.870 0.091 0.000 0.643 47 L CA 0.113 54.989 54.840 0.060 0.000 2.406 47 L CB -0.694 41.395 42.059 0.049 0.000 1.909 47 L HN 0.307 nan 8.230 nan 0.000 0.575 48 Y N 1.466 121.756 120.300 -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 2.147 60.232 58.100 -0.024 0.000 1.163 48 Y CB -0.684 37.758 38.460 -0.030 0.000 0.974 48 Y HN 0.264 nan 8.280 nan 0.000 0.511 49 S N 0.072 115.654 115.700 -0.197 0.000 2.559 49 S HA -0.109 4.361 4.470 0.000 0.000 0.250 49 S C 1.889 176.366 174.600 -0.204 0.000 0.977 49 S CA 0.792 58.817 58.200 -0.290 0.000 0.958 49 S CB -0.599 62.519 63.200 -0.137 0.000 0.751 49 S HN 0.641 nan 8.310 nan 0.000 0.534 50 A N 0.335 123.078 122.820 -0.129 0.000 2.167 50 A HA 0.572 4.892 4.320 0.000 0.000 0.208 50 A C 1.359 178.905 177.584 -0.064 0.000 1.198 50 A CA 0.433 52.426 52.037 -0.074 0.000 0.863 50 A CB -0.333 18.652 19.000 -0.024 0.000 0.904 50 A HN 0.929 nan 8.150 nan 0.000 0.484 51 G N 0.912 109.677 108.800 -0.059 0.000 2.385 51 G HA2 -0.133 3.828 3.960 0.000 0.000 0.294 51 G HA3 -0.133 3.828 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 0.151 45.248 45.100 -0.005 0.000 1.172 51 G HN 1.441 nan 8.290 nan 0.000 0.516 52 L N -1.302 119.955 121.223 0.056 0.000 2.416 52 L HA 0.747 5.087 4.340 0.000 0.000 0.272 52 L C 0.905 177.799 176.870 0.041 0.000 1.161 52 L CA -0.113 54.759 54.840 0.053 0.000 0.845 52 L CB 1.426 43.519 42.059 0.055 0.000 1.119 52 L HN 0.569 nan 8.230 nan 0.000 0.464 53 A N 4.243 127.086 122.820 0.038 0.000 2.827 53 A HA 0.560 4.880 4.320 0.000 0.000 0.300 53 A C 0.313 177.886 177.584 -0.019 0.000 1.237 53 A CA -0.425 51.621 52.037 0.014 0.000 0.964 53 A CB -0.218 18.795 19.000 0.022 0.000 1.143 53 A HN 0.938 nan 8.150 nan 0.000 0.554 54 R N -2.286 118.192 120.500 -0.037 0.000 4.137 54 R HA 0.147 4.487 4.340 0.000 0.000 0.260 54 R C -2.348 173.889 176.300 -0.105 0.000 0.948 54 R CA -0.308 55.726 56.100 -0.110 0.000 0.949 54 R CB 0.209 30.355 30.300 -0.258 0.000 1.337 54 R HN 0.193 nan 8.270 nan 0.000 0.568 55 V N 2.899 122.760 119.914 -0.090 0.000 2.670 55 V HA 0.164 4.284 4.120 0.000 0.000 0.258 55 V C -0.498 175.590 176.094 -0.011 0.000 0.906 55 V CA -0.587 61.694 62.300 -0.031 0.000 0.887 55 V CB 0.962 32.791 31.823 0.010 0.000 1.059 55 V HN 0.754 nan 8.190 nan 0.000 0.484 56 D N 2.379 122.757 120.400 -0.037 0.000 2.364 56 D HA 0.369 5.009 4.640 0.000 0.000 0.236 56 D C -0.327 176.022 176.300 0.081 0.000 1.221 56 D CA 0.691 54.714 54.000 0.037 0.000 0.891 56 D CB 0.684 41.520 40.800 0.060 0.000 1.190 56 D HN 0.411 nan 8.370 nan 0.000 0.449 57 I N 1.270 121.916 120.570 0.127 0.000 2.685 57 I HA 0.222 4.392 4.170 0.000 0.000 0.289 57 I C -0.626 175.604 176.117 0.188 0.000 1.292 57 I CA -0.592 60.779 61.300 0.119 0.000 1.050 57 I CB 1.948 40.010 38.000 0.103 0.000 1.301 57 I HN 0.406 nan 8.210 nan 0.000 0.425 58 E N 5.411 125.677 120.200 0.111 0.000 2.359 58 E HA 0.741 5.091 4.350 0.000 0.000 0.266 58 E C -1.082 175.534 176.600 0.027 0.000 0.920 58 E CA -0.952 55.535 56.400 0.145 0.000 0.788 58 E CB 3.236 33.006 29.700 0.117 0.000 1.279 58 E HN 0.466 nan 8.360 nan 0.000 0.438 59 R N -0.392 120.151 120.500 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 -0.334 55.754 56.100 -0.020 0.000 0.939 59 R CB 1.091 31.262 30.300 -0.215 0.000 1.372 59 R HN 0.547 nan 8.270 nan 0.000 0.431 60 A N -0.405 122.432 122.820 0.029 0.000 1.544 60 A HA 0.556 4.876 4.320 0.000 0.000 0.206 60 A C -1.246 176.360 177.584 0.037 0.000 1.895 60 A CA 0.643 52.716 52.037 0.060 0.000 1.585 60 A CB 0.355 19.380 19.000 0.043 0.000 1.485 60 A HN 0.953 nan 8.150 nan 0.000 0.342 61 A N -0.432 122.386 122.820 -0.003 0.000 2.411 61 A HA 0.527 4.847 4.320 0.000 0.000 0.303 61 A C -0.125 177.439 177.584 -0.034 0.000 1.038 61 A CA 0.632 52.660 52.037 -0.014 0.000 1.011 61 A CB -0.323 18.681 19.000 0.007 0.000 1.505 61 A HN 0.923 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 0.420 176.681 176.300 -0.064 0.000 1.205 62 D CA 2.278 56.241 54.000 -0.061 0.000 1.128 62 D CB -0.831 39.945 40.800 -0.041 0.000 1.157 62 D HN 0.953 nan 8.370 nan 0.000 0.468 63 N N 0.806 119.471 118.700 -0.058 0.000 2.508 63 N HA 0.433 5.173 4.740 0.000 0.000 0.285 63 N C -0.583 174.880 175.510 -0.079 0.000 1.144 63 N CA -0.257 52.762 53.050 -0.052 0.000 0.978 63 N CB 1.798 40.268 38.487 -0.029 0.000 1.180 63 N HN 0.056 nan 8.380 nan 0.000 0.484 64 V N 0.117 119.990 119.914 -0.067 0.000 2.711 64 V HA 0.422 4.542 4.120 0.000 0.000 0.304 64 V C 1.032 177.101 176.094 -0.041 0.000 1.097 64 V CA -0.693 61.556 62.300 -0.083 0.000 0.906 64 V CB 0.898 32.657 31.823 -0.107 0.000 1.015 64 V HN 0.953 nan 8.190 nan 0.000 0.427 65 A N 3.662 126.468 122.820 -0.022 0.000 1.845 65 A HA 0.048 4.369 4.320 0.000 0.000 0.215 65 A C 1.541 179.134 177.584 0.015 0.000 1.195 65 A CA 1.922 53.966 52.037 0.012 0.000 0.616 65 A CB -0.353 18.673 19.000 0.042 0.000 0.832 65 A HN 1.860 nan 8.150 nan 0.000 0.443 66 V N -0.530 119.392 119.914 0.013 0.000 3.525 66 V HA -0.244 3.876 4.120 0.000 0.000 0.200 66 V C 0.579 176.699 176.094 0.043 0.000 0.451 66 V CA 0.983 63.293 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 1.084 115.677 114.554 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 0.143 0.000 0.981 67 T CA 0.247 62.411 62.100 0.107 0.000 1.174 67 T CB 1.333 70.288 68.868 0.145 0.000 0.929 67 T HN 0.348 nan 8.240 nan 0.000 0.532 68 V N 5.563 125.567 119.914 0.150 0.000 2.378 68 V HA 0.244 4.364 4.120 0.000 0.000 0.288 68 V C 0.229 176.465 176.094 0.236 0.000 1.016 68 V CA -0.849 61.544 62.300 0.155 0.000 0.840 68 V CB 0.716 32.588 31.823 0.082 0.000 0.994 68 V HN 0.909 nan 8.190 nan 0.000 0.431 69 H N 3.079 122.161 119.070 0.019 0.000 2.525 69 H HA 0.763 5.319 4.556 0.000 0.000 0.339 69 H C -0.668 174.666 175.328 0.010 0.000 1.109 69 H CA -0.678 55.378 56.048 0.014 0.000 1.352 69 H CB 2.177 31.948 29.762 0.016 0.000 1.461 69 H HN 0.421 nan 8.280 nan 0.000 0.533 70 V N 0.162 120.144 119.914 0.113 0.000 3.232 70 V HA 0.273 4.393 4.120 0.000 0.000 0.303 70 V C 0.214 176.326 176.094 0.029 0.000 1.311 70 V CA -0.453 61.883 62.300 0.059 0.000 1.061 70 V CB 1.741 33.585 31.823 0.035 0.000 1.085 70 V HN 0.885 nan 8.190 nan 0.000 0.447 71 A N 0.589 123.416 122.820 0.012 0.000 2.035 71 A HA 0.326 4.646 4.320 0.000 0.000 0.208 71 A C 0.963 178.539 177.584 -0.014 0.000 1.206 71 A CA 0.549 52.585 52.037 -0.002 0.000 0.773 71 A CB 0.179 19.175 19.000 -0.007 0.000 0.878 71 A HN 0.610 nan 8.150 nan 0.000 0.469 72 K N 1.046 121.435 120.400 -0.019 0.000 2.606 72 K HA 0.259 4.579 4.320 0.000 0.000 0.196 72 K C -2.182 174.405 176.600 -0.022 0.000 1.048 72 K CA -1.810 54.461 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 0.119 nan 8.250 nan 0.000 0.568 73 P HA -0.106 nan 4.420 nan 0.000 0.225 73 P C 1.255 178.547 177.300 -0.014 0.000 1.148 73 P CA 0.822 63.915 63.100 -0.012 0.000 0.779 73 P CB 0.271 31.964 31.700 -0.012 0.000 0.780 74 G N 0.708 109.497 108.800 -0.018 0.000 2.550 74 G HA2 -0.253 3.707 3.960 0.000 0.000 0.222 74 G HA3 -0.253 3.707 3.960 0.000 0.000 0.222 74 G C 1.417 176.307 174.900 -0.018 0.000 1.113 74 G CA 1.061 46.150 45.100 -0.018 0.000 0.748 74 G HN 0.323 nan 8.290 nan 0.000 0.585 75 V N 0.567 120.469 119.914 -0.020 0.000 3.643 75 V HA 0.020 4.140 4.120 0.000 0.000 0.280 75 V C 2.639 178.726 176.094 -0.011 0.000 1.351 75 V CA 0.773 63.062 62.300 -0.018 0.000 1.073 75 V CB 0.534 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 -0.493 119.417 119.914 -0.008 0.000 2.229 76 V HA -0.171 3.949 4.120 0.000 0.000 0.243 76 V C 2.065 178.158 176.094 -0.002 0.000 1.042 76 V CA 1.940 64.239 62.300 -0.001 0.000 1.000 76 V CB -0.683 31.141 31.823 0.002 0.000 0.637 76 V HN 0.370 nan 8.190 nan 0.000 0.446 77 I N 1.115 121.683 120.570 -0.004 0.000 2.193 77 I HA 0.405 4.575 4.170 0.000 0.000 0.240 77 I C 1.515 177.629 176.117 -0.005 0.000 1.084 77 I CA 1.378 62.675 61.300 -0.004 0.000 1.365 77 I CB -0.921 37.076 38.000 -0.006 0.000 1.064 77 I HN 0.756 nan 8.210 nan 0.000 0.410 78 G N 0.993 109.789 108.800 -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 -0.548 174.347 174.900 -0.008 0.000 1.256 78 G CA -0.522 44.573 45.100 -0.007 0.000 1.027 78 G HN 0.473 nan 8.290 nan 0.000 0.491 79 R N 0.368 120.864 120.500 -0.007 0.000 2.309 79 R HA 0.491 4.831 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 0.297 30.593 30.300 -0.006 0.000 1.024 79 R HN 2.583 nan 8.270 nan 0.000 0.472 80 G N 1.891 110.687 108.800 -0.006 0.000 2.328 80 G HA2 -0.285 3.675 3.960 0.000 0.000 0.256 80 G HA3 -0.285 3.675 3.960 0.000 0.000 0.256 80 G C 0.629 175.525 174.900 -0.006 0.000 1.014 80 G CA 0.102 45.199 45.100 -0.006 0.000 0.620 80 G HN 1.676 nan 8.290 nan 0.000 0.530 81 G N -0.902 107.895 108.800 -0.006 0.000 2.604 81 G HA2 0.325 4.285 3.960 0.000 0.000 0.225 81 G HA3 0.325 4.285 3.960 0.000 0.000 0.225 81 G C -0.284 174.613 174.900 -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 -0.901 119.296 120.200 -0.004 0.000 2.862 82 E HA 0.161 4.511 4.350 0.000 0.000 0.204 82 E C 1.640 178.238 176.600 -0.003 0.000 0.966 82 E CA -0.407 55.990 56.400 -0.004 0.000 1.257 82 E CB 0.908 30.605 29.700 -0.004 0.000 1.053 82 E HN 0.319 nan 8.360 nan 0.000 0.487 83 R N 1.299 121.797 120.500 -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 0.604 56.703 56.100 -0.002 0.000 1.140 83 R CB -0.707 29.591 30.300 -0.003 0.000 1.011 83 R HN 0.158 nan 8.270 nan 0.000 0.472 84 I N 0.980 121.550 120.570 -0.001 0.000 2.300 84 I HA -0.335 3.835 4.170 0.000 0.000 0.252 84 I C 1.983 178.100 176.117 -0.001 0.000 1.119 84 I CA 1.740 63.040 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 0.862 121.361 120.500 -0.002 0.000 2.103 85 R HA -0.177 4.163 4.340 0.000 0.000 0.242 85 R C 2.218 178.517 176.300 -0.003 0.000 1.142 85 R CA 2.323 58.421 56.100 -0.003 0.000 0.960 85 R CB -0.899 29.399 30.300 -0.003 0.000 0.858 85 R HN 0.599 nan 8.270 nan 0.000 0.439 86 V N -1.587 118.325 119.914 -0.002 0.000 3.041 86 V HA -0.005 4.115 4.120 0.000 0.000 0.260 86 V C 1.815 177.908 176.094 -0.002 0.000 1.105 86 V CA 1.260 63.559 62.300 -0.002 0.000 1.125 86 V CB -0.437 31.385 31.823 -0.001 0.000 0.730 86 V HN 0.220 nan 8.190 nan 0.000 0.479 87 L N -0.286 120.937 121.223 -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 1.513 56.353 54.840 0.000 0.000 0.759 87 L CB -0.722 41.339 42.059 0.003 0.000 0.914 87 L HN 0.190 nan 8.230 nan 0.000 0.439 88 R N 0.222 120.720 120.500 -0.003 0.000 2.127 88 R HA -0.216 4.124 4.340 0.000 0.000 0.238 88 R C 2.167 178.462 176.300 -0.008 0.000 1.134 88 R CA 1.495 57.592 56.100 -0.006 0.000 0.975 88 R CB -0.256 30.040 30.300 -0.006 0.000 0.865 88 R HN 0.294 nan 8.270 nan 0.000 0.447 89 E N 1.299 121.495 120.200 -0.007 0.000 2.007 89 E HA -0.198 4.152 4.350 0.000 0.000 0.194 89 E C 1.749 178.345 176.600 -0.008 0.000 0.999 89 E CA 1.511 57.907 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 0.122 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 -0.230 4.120 4.350 0.000 0.000 0.204 90 E C 2.369 178.963 176.600 -0.009 0.000 1.025 90 E CA 1.579 57.976 56.400 -0.006 0.000 0.835 90 E CB -0.781 28.917 29.700 -0.002 0.000 0.764 90 E HN 0.373 nan 8.360 nan 0.000 0.457 91 L N 0.224 121.441 121.223 -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 1.318 56.149 54.840 -0.015 0.000 0.764 91 L CB -0.520 41.530 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 2.277 179.849 177.584 -0.019 0.000 1.173 92 A CA 0.605 52.629 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 -0.384 120.007 120.400 -0.014 0.000 2.442 93 K HA -0.174 4.146 4.320 0.000 0.000 0.200 93 K C 1.138 177.731 176.600 -0.013 0.000 1.045 93 K CA 1.694 57.974 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 0.575 nan 8.250 nan 0.000 0.474 94 L N -4.772 116.441 121.223 -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 -0.006 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 2.220 116.756 114.554 -0.030 0.000 2.739 95 T HA 0.467 4.817 4.350 0.000 0.000 0.298 95 T C 1.144 175.819 174.700 -0.041 0.000 0.929 95 T CA 0.211 62.285 62.100 -0.043 0.000 1.014 95 T CB 0.866 69.703 68.868 -0.051 0.000 0.914 95 T HN 0.437 nan 8.240 nan 0.000 0.509 96 G N 3.602 112.376 108.800 -0.043 0.000 3.262 96 G HA2 0.078 4.038 3.960 0.000 0.000 0.222 96 G HA3 0.078 4.038 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 -0.022 45.054 45.100 -0.040 0.000 1.032 96 G HN 0.487 nan 8.290 nan 0.000 0.502 97 K N -0.585 119.785 120.400 -0.050 0.000 2.313 97 K HA 0.271 4.591 4.320 0.000 0.000 0.235 97 K C -0.479 176.095 176.600 -0.044 0.000 1.035 97 K CA -1.023 55.231 56.287 -0.054 0.000 0.868 97 K CB 1.028 33.483 32.500 -0.074 0.000 1.232 97 K HN -0.108 nan 8.250 nan 0.000 0.459 98 N N 2.254 120.929 118.700 -0.041 0.000 3.229 98 N HA 0.065 4.805 4.740 0.000 0.000 0.275 98 N C -0.840 174.649 175.510 -0.035 0.000 1.225 98 N CA -0.176 52.855 53.050 -0.033 0.000 1.119 98 N CB 0.215 38.687 38.487 -0.026 0.000 1.392 98 N HN 0.418 nan 8.380 nan 0.000 0.520 99 V N 0.690 120.581 119.914 -0.038 0.000 2.521 99 V HA 0.536 4.656 4.120 0.000 0.000 0.286 99 V C 1.000 177.078 176.094 -0.025 0.000 1.034 99 V CA -0.955 61.322 62.300 -0.039 0.000 1.045 99 V CB 0.250 32.047 31.823 -0.043 0.000 0.974 99 V HN 0.378 nan 8.190 nan 0.000 0.480 100 A N 5.074 127.881 122.820 -0.021 0.000 2.529 100 A HA 0.887 5.207 4.320 0.000 0.000 0.269 100 A C -0.017 177.563 177.584 -0.006 0.000 1.509 100 A CA -0.631 51.399 52.037 -0.011 0.000 0.857 100 A CB 0.652 19.648 19.000 -0.006 0.000 1.531 100 A HN 1.578 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 4.523 4.340 0.000 0.000 0.244 101 L C -1.249 175.629 176.870 0.013 0.000 1.023 101 L CA -0.521 54.324 54.840 0.008 0.000 0.988 101 L CB 0.407 42.469 42.059 0.005 0.000 1.245 101 L HN 0.774 nan 8.230 nan 0.000 0.508 102 N N 1.530 120.243 118.700 0.022 0.000 2.347 102 N HA 0.681 5.421 4.740 0.000 0.000 0.253 102 N C -0.771 174.755 175.510 0.027 0.000 1.274 102 N CA -0.304 52.758 53.050 0.021 0.000 0.941 102 N CB 2.180 40.683 38.487 0.027 0.000 1.200 102 N HN 0.201 nan 8.380 nan 0.000 0.514 103 V N -0.089 119.833 119.914 0.012 0.000 3.098 103 V HA 0.254 4.374 4.120 0.000 0.000 0.294 103 V C -0.674 175.400 176.094 -0.034 0.000 1.351 103 V CA -0.727 61.578 62.300 0.009 0.000 0.999 103 V CB 2.426 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 1.234 120.998 119.800 -0.061 0.000 2.857 104 Q HA 0.620 4.960 4.340 0.000 0.000 0.319 104 Q C -1.164 174.791 176.000 -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 31.393 28.738 -0.274 0.000 1.492 104 Q HN 0.906 nan 8.270 nan 0.000 0.493 105 E N -0.754 119.400 120.200 -0.077 0.000 2.450 105 E HA 0.630 4.980 4.350 0.000 0.000 0.248 105 E C -1.257 175.325 176.600 -0.030 0.000 0.930 105 E CA -0.721 55.657 56.400 -0.038 0.000 0.854 105 E CB 1.962 31.644 29.700 -0.031 0.000 1.355 105 E HN 0.247 nan 8.360 nan 0.000 0.402 106 V N 3.026 122.934 119.914 -0.010 0.000 2.349 106 V HA 0.054 4.174 4.120 0.000 0.000 0.284 106 V C 0.030 176.120 176.094 -0.006 0.000 1.014 106 V CA -0.503 61.799 62.300 0.002 0.000 0.826 106 V CB 1.145 32.977 31.823 0.014 0.000 1.009 106 V HN 0.637 nan 8.190 nan 0.000 0.431 107 Q N 2.336 122.130 119.800 -0.009 0.000 2.449 107 Q HA -0.066 4.274 4.340 0.000 0.000 0.214 107 Q C 0.744 176.739 176.000 -0.008 0.000 0.986 107 Q CA 1.119 56.916 55.803 -0.011 0.000 0.893 107 Q CB -0.230 28.501 28.738 -0.011 0.000 0.940 107 Q HN 0.696 nan 8.270 nan 0.000 0.477 108 N N -1.872 116.825 118.700 -0.005 0.000 4.389 108 N HA 0.010 4.750 4.740 0.000 0.000 0.182 108 N C -2.657 172.851 175.510 -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 -0.003 nan 4.420 nan 0.000 0.226 109 P C 0.104 177.399 177.300 -0.009 0.000 1.153 109 P CA 0.714 63.809 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 0.193 118.887 118.700 -0.009 0.000 2.375 110 N HA 0.135 4.875 4.740 0.000 0.000 0.220 110 N C 0.790 176.299 175.510 -0.003 0.000 1.170 110 N CA 0.335 53.381 53.050 -0.007 0.000 0.833 110 N CB 0.064 38.547 38.487 -0.007 0.000 1.069 110 N HN 0.326 nan 8.380 nan 0.000 0.479 111 L N -1.105 120.117 121.223 -0.002 0.000 3.695 111 L HA 0.134 4.475 4.340 0.000 0.000 0.349 111 L C 0.083 176.955 176.870 0.005 0.000 1.304 111 L CA 0.057 54.898 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 -0.123 nan 8.230 nan 0.000 0.620 112 S N 0.262 115.963 115.700 0.002 0.000 2.426 112 S HA 0.541 5.011 4.470 0.000 0.000 0.236 112 S C 1.227 175.820 174.600 -0.013 0.000 1.368 112 S CA 0.287 58.488 58.200 0.002 0.000 1.154 112 S CB 1.157 64.361 63.200 0.007 0.000 1.037 112 S HN 0.318 nan 8.310 nan 0.000 0.481 113 A N 6.746 129.556 122.820 -0.017 0.000 1.882 113 A HA -0.080 4.240 4.320 0.000 0.000 0.220 113 A C -0.604 176.935 177.584 -0.075 0.000 1.253 113 A CA 2.163 54.172 52.037 -0.047 0.000 0.664 113 A CB -2.101 16.857 19.000 -0.069 0.000 0.838 113 A HN 0.646 nan 8.150 nan 0.000 0.460 114 P HA -0.157 nan 4.420 nan 0.000 0.220 114 P C 1.069 178.335 177.300 -0.055 0.000 1.142 114 P CA 1.148 64.201 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 -2.519 118.681 121.223 -0.038 0.000 2.347 115 L HA -0.014 4.326 4.340 0.000 0.000 0.196 115 L C 2.279 179.126 176.870 -0.037 0.000 1.072 115 L CA 0.470 55.294 54.840 -0.026 0.000 0.817 115 L CB -1.158 40.891 42.059 -0.017 0.000 1.029 115 L HN -0.227 nan 8.230 nan 0.000 0.478 116 V N 1.012 120.904 119.914 -0.037 0.000 2.317 116 V HA -0.363 3.757 4.120 0.000 0.000 0.251 116 V C 2.810 178.876 176.094 -0.046 0.000 1.065 116 V CA 2.067 64.346 62.300 -0.035 0.000 1.049 116 V CB -1.456 30.354 31.823 -0.022 0.000 0.651 116 V HN 0.476 nan 8.190 nan 0.000 0.450 117 A N -0.310 122.473 122.820 -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 -0.084 0.000 1.203 117 A CA 2.224 54.212 52.037 -0.083 0.000 0.621 117 A CB -0.777 18.145 19.000 -0.131 0.000 0.841 117 A HN 0.592 nan 8.150 nan 0.000 0.446 118 Q N -1.029 118.726 119.800 -0.075 0.000 2.096 118 Q HA -0.291 4.049 4.340 0.000 0.000 0.208 118 Q C 2.380 178.362 176.000 -0.030 0.000 0.993 118 Q CA 2.113 57.898 55.803 -0.031 0.000 0.862 118 Q CB -0.301 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 0.240 120.713 120.500 -0.046 0.000 2.097 119 R HA -0.187 4.153 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 1.739 57.795 56.100 -0.074 0.000 0.934 119 R CB -0.451 29.807 30.300 -0.069 0.000 0.846 119 R HN 0.139 nan 8.270 nan 0.000 0.431 120 V N 1.073 120.936 119.914 -0.084 0.000 2.255 120 V HA -0.281 3.839 4.120 0.000 0.000 0.247 120 V C 2.492 178.535 176.094 -0.086 0.000 1.051 120 V CA 2.063 64.311 62.300 -0.085 0.000 1.018 120 V CB -0.815 30.979 31.823 -0.047 0.000 0.641 120 V HN 0.651 nan 8.190 nan 0.000 0.445 121 A N -0.738 122.037 122.820 -0.077 0.000 1.971 121 A HA -0.342 3.978 4.320 0.000 0.000 0.222 121 A C 2.071 179.613 177.584 -0.069 0.000 1.182 121 A CA 2.460 54.450 52.037 -0.079 0.000 0.649 121 A CB -0.567 18.363 19.000 -0.117 0.000 0.818 121 A HN 0.715 nan 8.150 nan 0.000 0.458 122 E N -0.690 119.466 120.200 -0.073 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 1.222 57.575 56.400 -0.078 0.000 0.808 122 E CB -0.315 29.336 29.700 -0.081 0.000 0.764 122 E HN 0.718 nan 8.360 nan 0.000 0.449 123 Q N 0.324 119.951 119.800 -0.289 0.000 2.082 123 Q HA -0.258 4.082 4.340 0.000 0.000 0.211 123 Q C 2.364 178.273 176.000 -0.152 0.000 1.002 123 Q CA 1.681 57.161 55.803 -0.538 0.000 0.868 123 Q CB -0.478 27.919 28.738 -0.569 0.000 0.931 123 Q HN 0.256 nan 8.270 nan 0.000 0.414 124 I N 1.174 121.722 120.570 -0.038 0.000 2.069 124 I HA -0.295 3.875 4.170 0.000 0.000 0.237 124 I C 2.132 178.303 176.117 0.090 0.000 1.053 124 I CA 1.682 63.026 61.300 0.073 0.000 1.311 124 I CB -0.513 37.524 38.000 0.061 0.000 1.030 124 I HN 0.182 nan 8.210 nan 0.000 0.398 125 E N 0.178 120.393 120.200 0.026 0.000 2.301 125 E HA -0.244 4.106 4.350 0.000 0.000 0.202 125 E C 1.324 177.958 176.600 0.058 0.000 1.017 125 E CA 0.964 57.369 56.400 0.007 0.000 0.831 125 E CB -0.283 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 0.501 121.076 120.500 0.125 0.000 3.179 126 R HA 0.182 4.522 4.340 0.000 0.000 0.317 126 R C -0.213 176.326 176.300 0.398 0.000 1.331 126 R CA -0.266 55.989 56.100 0.258 0.000 1.184 126 R CB 0.261 30.756 30.300 0.325 0.000 1.408 126 R HN -0.052 nan 8.270 nan 0.000 0.598 127 R N -0.870 119.783 120.500 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 0.826 57.057 56.100 0.218 0.000 0.848 127 R CB -2.212 28.167 30.300 0.132 0.000 1.224 127 R HN 0.168 nan 8.270 nan 0.000 0.530 128 F N 0.024 120.002 119.950 0.047 0.000 2.532 128 F HA 0.293 4.820 4.527 0.000 0.000 0.323 128 F C 1.595 177.421 175.800 0.042 0.000 1.234 128 F CA -0.387 57.636 58.000 0.038 0.000 1.323 128 F CB 0.200 39.219 39.000 0.030 0.000 1.183 128 F HN 0.116 nan 8.300 nan 0.000 0.589 129 A N 1.150 124.093 122.820 0.205 0.000 2.409 129 A HA 0.419 4.739 4.320 0.000 0.000 0.267 129 A C 0.778 178.449 177.584 0.145 0.000 1.127 129 A CA -0.554 51.560 52.037 0.129 0.000 0.795 129 A CB 0.119 19.168 19.000 0.082 0.000 1.061 129 A HN 0.640 nan 8.150 nan 0.000 0.502 130 V N 3.914 123.897 119.914 0.116 0.000 2.379 130 V HA -0.203 3.917 4.120 0.000 0.000 0.245 130 V C 2.570 178.712 176.094 0.081 0.000 1.044 130 V CA 2.215 64.575 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 0.713 121.257 120.500 0.073 0.000 2.097 131 R HA -0.244 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 29.863 30.300 0.060 0.000 0.846 131 R HN 0.438 nan 8.270 nan 0.000 0.431 132 R N 0.206 120.747 120.500 0.068 0.000 2.097 132 R HA -0.183 4.157 4.340 0.000 0.000 0.236 132 R C 2.117 178.458 176.300 0.068 0.000 1.135 132 R CA 2.020 58.161 56.100 0.068 0.000 0.934 132 R CB -0.707 29.641 30.300 0.080 0.000 0.846 132 R HN 0.395 nan 8.270 nan 0.000 0.431 133 A N 0.897 123.769 122.820 0.087 0.000 2.159 133 A HA -0.179 4.141 4.320 0.000 0.000 0.222 133 A C 1.924 179.524 177.584 0.027 0.000 1.163 133 A CA 1.617 53.690 52.037 0.059 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 -1.827 118.764 120.570 0.034 0.000 2.900 134 I HA 0.016 4.186 4.170 0.000 0.000 0.251 134 I C 2.023 178.147 176.117 0.011 0.000 1.102 134 I CA 0.642 61.953 61.300 0.017 0.000 1.457 134 I CB -1.379 36.636 38.000 0.024 0.000 1.285 134 I HN 0.100 nan 8.210 nan 0.000 0.459 135 K N 1.184 121.598 120.400 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 1.522 57.822 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 -0.641 119.173 119.800 0.023 0.000 2.036 136 Q HA 0.018 4.358 4.340 0.000 0.000 0.195 136 Q C 1.935 177.941 176.000 0.010 0.000 0.971 136 Q CA 0.989 56.805 55.803 0.022 0.000 0.826 136 Q CB -0.080 28.679 28.738 0.035 0.000 0.896 136 Q HN 0.226 nan 8.270 nan 0.000 0.449 137 A N 0.246 123.068 122.820 0.003 0.000 2.032 137 A HA -0.152 4.168 4.320 0.000 0.000 0.221 137 A C 2.099 179.679 177.584 -0.007 0.000 1.165 137 A CA 1.519 53.551 52.037 -0.008 0.000 0.645 137 A CB -0.656 18.334 19.000 -0.017 0.000 0.807 137 A HN 0.321 nan 8.150 nan 0.000 0.453 138 V N -0.615 119.294 119.914 -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 -0.835 30.971 31.823 -0.029 0.000 0.641 138 V HN 0.709 nan 8.190 nan 0.000 0.449 139 Q N 0.767 120.568 119.800 0.001 0.000 2.118 139 Q HA -0.299 4.041 4.340 0.000 0.000 0.211 139 Q C 2.266 178.269 176.000 0.006 0.000 0.998 139 Q CA 2.466 58.273 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 -0.926 119.577 120.500 0.004 0.000 2.276 140 R HA -0.143 4.197 4.340 0.000 0.000 0.243 140 R C 1.312 177.613 176.300 0.001 0.000 1.161 140 R CA 1.437 57.538 56.100 0.002 0.000 1.007 140 R CB -0.023 30.276 30.300 -0.002 0.000 0.867 140 R HN 0.302 nan 8.270 nan 0.000 0.472 141 V N -0.260 119.656 119.914 0.004 0.000 3.471 141 V HA -0.046 4.074 4.120 0.000 0.000 0.258 141 V C 1.916 178.015 176.094 0.009 0.000 1.192 141 V CA 0.600 62.904 62.300 0.006 0.000 1.116 141 V CB 0.322 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 -0.246 119.361 119.600 0.010 0.000 2.429 142 M HA 0.070 4.550 4.480 0.000 0.000 0.265 142 M C 2.107 178.412 176.300 0.008 0.000 1.120 142 M CA 1.068 56.376 55.300 0.012 0.000 1.173 142 M CB -0.994 31.616 32.600 0.017 0.000 1.343 142 M HN 0.408 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 4.186 4.350 0.000 0.000 0.196 143 E C 0.673 177.274 176.600 0.002 0.000 0.998 143 E CA 1.613 58.016 56.400 0.005 0.000 0.806 143 E CB 0.126 29.829 29.700 0.005 0.000 0.738 143 E HN 0.449 nan 8.360 nan 0.000 0.459 144 S N -0.038 115.662 115.700 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 -0.123 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 0.192 108.989 108.800 -0.005 0.000 3.265 145 G HA2 0.350 4.310 3.960 0.000 0.000 0.488 145 G HA3 0.350 4.310 3.960 0.000 0.000 0.488 145 G C -0.107 174.782 174.900 -0.018 0.000 0.742 145 G CA -0.280 44.813 45.100 -0.011 0.000 0.841 145 G HN 1.748 nan 8.290 nan 0.000 0.457 146 A N 2.251 125.059 122.820 -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 0.265 52.282 52.037 -0.034 0.000 0.623 146 A CB 0.428 19.422 19.000 -0.010 0.000 1.338 146 A HN 0.988 nan 8.150 nan 0.000 0.464 147 K N -0.692 119.685 120.400 -0.037 0.000 2.491 147 K HA 0.368 4.689 4.320 0.000 0.000 0.211 147 K C 0.387 177.168 176.600 0.301 0.000 1.210 147 K CA 0.721 57.046 56.287 0.063 0.000 1.003 147 K CB 1.856 34.311 32.500 -0.075 0.000 1.009 147 K HN 1.102 nan 8.250 nan 0.000 0.577 148 G N 0.937 109.898 108.800 0.268 0.000 2.739 148 G HA2 0.641 4.601 3.960 0.000 0.000 0.292 148 G HA3 0.641 4.601 3.960 0.000 0.000 0.292 148 G C -1.739 173.284 174.900 0.206 0.000 1.444 148 G CA -0.428 44.886 45.100 0.358 0.000 1.144 148 G HN 0.070 nan 8.290 nan 0.000 0.550 149 A N 2.283 125.175 122.820 0.119 0.000 2.429 149 A HA 0.851 5.171 4.320 0.000 0.000 0.289 149 A C -0.786 176.799 177.584 0.001 0.000 1.043 149 A CA -0.748 51.334 52.037 0.075 0.000 0.722 149 A CB 1.850 20.874 19.000 0.040 0.000 1.243 149 A HN 0.730 nan 8.150 nan 0.000 0.415 150 K N 2.549 122.967 120.400 0.029 0.000 2.565 150 K HA 0.626 4.946 4.320 0.000 0.000 0.249 150 K C -1.784 174.810 176.600 -0.010 0.000 0.958 150 K CA -0.371 55.839 56.287 -0.129 0.000 0.806 150 K CB 1.959 34.281 32.500 -0.296 0.000 1.194 150 K HN 0.482 nan 8.250 nan 0.000 0.434 151 V N 5.504 125.353 119.914 -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 -0.052 0.000 1.045 151 V CA -0.796 61.499 62.300 -0.008 0.000 0.905 151 V CB 1.726 33.543 31.823 -0.010 0.000 0.997 151 V HN 0.679 nan 8.190 nan 0.000 0.436 152 I N 3.552 124.161 120.570 0.065 0.000 2.569 152 I HA 0.575 4.745 4.170 0.000 0.000 0.290 152 I C -1.009 175.183 176.117 0.125 0.000 1.088 152 I CA -0.800 60.549 61.300 0.082 0.000 1.047 152 I CB 2.316 40.388 38.000 0.120 0.000 1.237 152 I HN 0.279 nan 8.210 nan 0.000 0.421 153 V N 3.906 123.890 119.914 0.116 0.000 2.628 153 V HA 0.466 4.586 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 -0.588 61.784 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 3.397 119.173 115.700 0.128 0.000 2.549 154 S HA 0.541 5.011 4.470 0.000 0.000 0.260 154 S C 0.622 175.279 174.600 0.094 0.000 1.217 154 S CA 0.133 58.399 58.200 0.110 0.000 1.001 154 S CB 0.431 63.701 63.200 0.118 0.000 1.059 154 S HN 1.222 nan 8.310 nan 0.000 0.537 155 G N -1.887 106.962 108.800 0.082 0.000 2.580 155 G HA2 0.486 4.446 3.960 0.000 0.000 0.278 155 G HA3 0.486 4.446 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 -1.882 118.655 120.500 0.061 0.000 3.686 156 R HA -0.153 4.187 4.340 0.000 0.000 0.474 156 R C 0.341 176.665 176.300 0.041 0.000 0.959 156 R CA 0.350 56.487 56.100 0.061 0.000 1.229 156 R CB -2.142 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 1.940 122.538 120.570 0.047 0.000 2.872 157 I HA -0.062 4.108 4.170 0.000 0.000 0.287 157 I C 1.528 177.626 176.117 -0.031 0.000 1.197 157 I CA 1.990 63.317 61.300 0.045 0.000 1.390 157 I CB 0.053 38.084 38.000 0.052 0.000 1.400 157 I HN 0.518 nan 8.210 nan 0.000 0.544 158 G N 4.494 113.252 108.800 -0.071 0.000 2.149 158 G HA2 -0.141 3.819 3.960 0.000 0.000 0.235 158 G HA3 -0.141 3.819 3.960 0.000 0.000 0.235 158 G C 0.928 175.589 174.900 -0.398 0.000 1.018 158 G CA 0.092 45.093 45.100 -0.165 0.000 0.728 158 G HN 1.462 nan 8.290 nan 0.000 0.508 159 G N -1.061 107.259 108.800 -0.800 0.000 2.186 159 G HA2 0.099 4.059 3.960 0.000 0.000 0.266 159 G HA3 0.099 4.059 3.960 0.000 0.000 0.266 159 G C 1.020 175.713 174.900 -0.346 0.000 0.982 159 G CA 1.318 45.866 45.100 -0.919 0.000 0.670 159 G HN 2.407 nan 8.290 nan 0.000 0.533 160 A N 0.062 122.753 122.820 -0.215 0.000 2.545 160 A HA 0.467 4.787 4.320 0.000 0.000 0.253 160 A C 1.205 178.747 177.584 -0.071 0.000 1.074 160 A CA 1.360 53.333 52.037 -0.107 0.000 0.760 160 A CB 0.083 19.044 19.000 -0.065 0.000 1.005 160 A HN 0.706 nan 8.150 nan 0.000 0.506 161 E N 1.184 121.354 120.200 -0.051 0.000 2.267 161 E HA -0.207 4.143 4.350 0.000 0.000 0.197 161 E C 0.704 177.297 176.600 -0.011 0.000 0.998 161 E CA 1.242 57.629 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 4.682 4.340 0.000 0.000 0.237 162 Q C -1.330 174.670 176.000 -0.001 0.000 1.051 162 Q CA -0.249 55.550 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 5.091 127.917 122.820 0.010 0.000 2.515 163 A HA 0.242 4.562 4.320 0.000 0.000 0.263 163 A C 0.018 177.615 177.584 0.022 0.000 1.096 163 A CA 0.150 52.200 52.037 0.022 0.000 0.769 163 A CB 0.115 19.135 19.000 0.033 0.000 1.040 163 A HN 0.886 nan 8.150 nan 0.000 0.505 164 R N 0.669 121.185 120.500 0.027 0.000 2.641 164 R HA 0.779 5.119 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 -0.284 55.834 56.100 0.030 0.000 1.040 164 R CB 0.522 30.837 30.300 0.026 0.000 2.279 164 R HN 0.638 nan 8.270 nan 0.000 0.520 165 T N 0.268 114.857 114.554 0.058 0.000 3.291 165 T HA 0.161 4.511 4.350 0.000 0.000 0.344 165 T C -1.999 172.767 174.700 0.111 0.000 1.293 165 T CA -0.586 61.565 62.100 0.084 0.000 1.108 165 T CB 1.469 70.387 68.868 0.083 0.000 1.231 165 T HN 0.314 nan 8.240 nan 0.000 0.474 166 E N 3.054 123.331 120.200 0.129 0.000 2.113 166 E HA 0.535 4.885 4.350 0.000 0.000 0.273 166 E C -1.473 175.249 176.600 0.202 0.000 0.924 166 E CA -0.464 56.026 56.400 0.151 0.000 0.764 166 E CB 0.693 30.459 29.700 0.110 0.000 1.104 166 E HN 0.566 nan 8.360 nan 0.000 0.406 167 W N 3.606 124.914 121.300 0.014 0.000 2.436 167 W HA 0.713 5.373 4.660 0.000 0.000 0.347 167 W C -0.935 175.588 176.519 0.006 0.000 1.136 167 W CA -0.277 57.069 57.345 0.001 0.000 1.286 167 W CB 1.390 30.842 29.460 -0.014 0.000 1.253 167 W HN 0.554 nan 8.180 nan 0.000 0.617 168 A N 2.825 125.360 122.820 -0.475 0.000 2.158 168 A HA 0.603 4.923 4.320 0.000 0.000 0.289 168 A C -1.566 175.682 177.584 -0.561 0.000 0.995 168 A CA -0.055 51.762 52.037 -0.368 0.000 0.915 168 A CB -0.403 18.532 19.000 -0.108 0.000 1.002 168 A HN 1.636 nan 8.150 nan 0.000 0.343 169 A N 1.689 124.174 122.820 -0.559 0.000 2.608 169 A HA 0.929 5.249 4.320 0.000 0.000 0.292 169 A C -0.924 176.541 177.584 -0.198 0.000 1.066 169 A CA -0.012 51.784 52.037 -0.402 0.000 0.676 169 A CB 1.535 20.190 19.000 -0.574 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 0.274 176.279 176.000 0.008 0.000 1.044 170 Q CA 0.327 56.113 55.803 -0.028 0.000 0.813 170 Q CB 2.045 30.779 28.738 -0.008 0.000 1.428 170 Q HN 2.761 nan 8.270 nan 0.000 0.402 171 G N 2.161 110.978 108.800 0.030 0.000 2.496 171 G HA2 -0.220 3.740 3.960 0.000 0.000 0.243 171 G HA3 -0.220 3.740 3.960 0.000 0.000 0.243 171 G C -1.008 173.921 174.900 0.047 0.000 1.176 171 G CA -0.151 44.985 45.100 0.060 0.000 0.940 171 G HN 0.641 nan 8.290 nan 0.000 0.573 172 R N -1.125 119.421 120.500 0.076 0.000 2.807 172 R HA 0.666 5.006 4.340 0.000 0.000 0.276 172 R C -1.284 174.900 176.300 -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 2.749 122.468 119.914 -0.325 0.000 2.791 173 V HA 0.161 4.281 4.120 0.000 0.000 0.258 173 V C -2.385 173.499 176.094 -0.350 0.000 0.875 173 V CA -1.048 61.017 62.300 -0.392 0.000 0.922 173 V CB 1.545 33.293 31.823 -0.125 0.000 1.034 173 V HN 0.673 nan 8.190 nan 0.000 0.492 174 P HA 0.186 nan 4.420 nan 0.000 0.235 174 P C 1.336 178.587 177.300 -0.081 0.000 1.720 174 P CA 0.177 63.127 63.100 -0.251 0.000 1.003 174 P CB 0.083 31.631 31.700 -0.253 0.000 1.968 175 L N -0.743 120.448 121.223 -0.053 0.000 2.270 175 L HA -0.260 4.080 4.340 0.000 0.000 0.217 175 L C 1.981 179.005 176.870 0.257 0.000 1.107 175 L CA 1.654 56.551 54.840 0.095 0.000 0.772 175 L CB -0.735 41.348 42.059 0.041 0.000 0.902 175 L HN 0.492 nan 8.230 nan 0.000 0.439 176 H N -2.090 117.030 119.070 0.082 0.000 2.520 176 H HA 0.076 4.632 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 0.374 30.166 29.762 0.050 0.000 1.446 176 H HN 0.192 nan 8.280 nan 0.000 0.538 177 T N 2.924 117.625 114.554 0.246 0.000 2.834 177 T HA -0.020 4.330 4.350 0.000 0.000 0.298 177 T C 1.382 176.168 174.700 0.144 0.000 0.966 177 T CA -0.241 61.952 62.100 0.155 0.000 1.141 177 T CB 1.171 70.086 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 0.028 4.368 4.340 0.000 0.000 0.204 178 L C 2.021 178.907 176.870 0.026 0.000 1.080 178 L CA 1.509 56.333 54.840 -0.028 0.000 0.759 178 L CB -0.802 41.188 42.059 -0.115 0.000 0.914 178 L HN 0.720 nan 8.230 nan 0.000 0.439 179 R N 0.314 120.848 120.500 0.056 0.000 4.559 179 R HA 0.277 4.617 4.340 0.000 0.000 0.177 179 R C 0.743 177.143 176.300 0.168 0.000 1.875 179 R CA 0.594 56.743 56.100 0.082 0.000 1.509 179 R CB -0.327 30.017 30.300 0.072 0.000 1.395 179 R HN 0.135 nan 8.270 nan 0.000 0.830 180 A N 1.999 124.938 122.820 0.198 0.000 1.988 180 A HA 0.045 4.365 4.320 0.000 0.000 0.198 180 A C 0.709 178.478 177.584 0.309 0.000 1.507 180 A CA 0.213 52.493 52.037 0.405 0.000 0.901 180 A CB 0.094 19.300 19.000 0.343 0.000 1.007 180 A HN 0.661 nan 8.150 nan 0.000 0.502 181 N N -0.466 118.336 118.700 0.171 0.000 2.681 181 N HA -0.143 4.597 4.740 0.000 0.000 0.259 181 N C -0.917 174.671 175.510 0.131 0.000 1.066 181 N CA 0.645 53.752 53.050 0.096 0.000 0.717 181 N CB -1.823 36.679 38.487 0.025 0.000 0.885 181 N HN 0.474 nan 8.380 nan 0.000 0.547 182 I N 0.237 120.930 120.570 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 -0.924 60.523 61.300 0.244 0.000 1.188 182 I CB 1.236 39.440 38.000 0.341 0.000 1.342 182 I HN 0.231 nan 8.210 nan 0.000 0.457 183 D N 6.129 126.604 120.400 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 0.106 54.156 54.000 0.084 0.000 0.866 183 D CB 0.660 41.486 40.800 0.044 0.000 1.127 183 D HN 0.338 nan 8.370 nan 0.000 0.467 184 Y N 2.790 123.050 120.300 -0.065 0.000 2.352 184 Y HA 0.611 5.161 4.550 0.000 0.000 0.339 184 Y C -0.338 175.513 175.900 -0.081 0.000 0.992 184 Y CA -0.629 57.363 58.100 -0.181 0.000 1.100 184 Y CB 1.532 39.878 38.460 -0.190 0.000 1.192 184 Y HN 0.356 nan 8.280 nan 0.000 0.458 185 G N 5.253 113.532 108.800 -0.869 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 -2.550 171.994 174.900 -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 1.835 121.480 119.950 -0.509 0.000 2.547 186 F HA 0.822 5.349 4.527 0.000 0.000 0.316 186 F C -0.346 175.365 175.800 -0.149 0.000 1.121 186 F CA -1.250 56.578 58.000 -0.287 0.000 0.911 186 F CB 2.046 40.930 39.000 -0.194 0.000 1.179 186 F HN 0.777 nan 8.300 nan 0.000 0.443 187 A N 6.060 128.314 122.820 -0.943 0.000 2.435 187 A HA 0.742 5.062 4.320 0.000 0.000 0.304 187 A C -1.198 175.828 177.584 -0.931 0.000 1.064 187 A CA -0.737 50.797 52.037 -0.838 0.000 0.727 187 A CB 1.212 19.990 19.000 -0.370 0.000 1.284 187 A HN 0.729 nan 8.150 nan 0.000 0.415 188 L N 0.524 121.362 121.223 -0.643 0.000 2.788 188 L HA 0.803 5.144 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 55.528 54.840 -0.350 0.000 2.184 188 L CB -0.568 41.349 42.059 -0.237 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 0.280 4.600 4.320 0.000 0.000 0.231 189 A C -0.355 177.189 177.584 -0.066 0.000 0.946 189 A CA -0.616 51.375 52.037 -0.076 0.000 0.693 189 A CB -0.092 18.886 19.000 -0.037 0.000 0.601 189 A HN 0.608 nan 8.150 nan 0.000 0.324 190 R N 1.933 122.382 120.500 -0.085 0.000 2.791 190 R HA 0.244 4.584 4.340 0.000 0.000 0.357 190 R C 0.342 176.554 176.300 -0.147 0.000 1.173 190 R CA 0.307 56.353 56.100 -0.091 0.000 1.060 190 R CB 0.386 30.641 30.300 -0.076 0.000 1.406 190 R HN 0.886 nan 8.270 nan 0.000 0.580 191 T N -1.582 112.834 114.554 -0.231 0.000 2.903 191 T HA -0.093 4.257 4.350 0.000 0.000 0.299 191 T C 1.442 175.851 174.700 -0.486 0.000 1.041 191 T CA 0.102 61.909 62.100 -0.489 0.000 1.138 191 T CB 0.964 69.242 68.868 -0.984 0.000 1.040 191 T HN 0.122 nan 8.240 nan 0.000 0.524 192 T N 1.698 116.007 114.554 -0.408 0.000 2.792 192 T HA -0.189 4.161 4.350 0.000 0.000 0.268 192 T C 0.953 175.585 174.700 -0.114 0.000 1.059 192 T CA 2.045 64.026 62.100 -0.198 0.000 1.136 192 T CB -0.687 68.121 68.868 -0.099 0.000 0.846 192 T HN 0.952 nan 8.240 nan 0.000 0.489 193 Y N 0.222 120.534 120.300 0.018 0.000 2.645 193 Y HA 0.634 5.184 4.550 0.000 0.000 0.307 193 Y C 0.980 176.892 175.900 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 37.904 38.460 0.020 0.000 1.135 193 Y HN 0.186 nan 8.280 nan 0.000 0.523 194 G N -0.682 108.163 108.800 0.076 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 44.897 45.100 0.094 0.000 1.219 194 G HN 0.322 nan 8.290 nan 0.000 0.477 195 V N 0.823 120.777 119.914 0.067 0.000 3.023 195 V HA 0.644 4.764 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 1.930 33.779 31.823 0.043 0.000 1.093 195 V HN 0.812 nan 8.190 nan 0.000 0.434 196 L N 2.143 123.409 121.223 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 2.148 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 0.110 109.023 108.800 0.188 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 -1.698 173.403 174.900 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 1.620 121.732 119.914 0.329 0.000 2.588 198 V HA 0.501 4.621 4.120 0.000 0.000 0.304 198 V C -0.219 176.070 176.094 0.326 0.000 1.042 198 V CA -0.984 61.447 62.300 0.218 0.000 0.877 198 V CB 1.897 33.742 31.823 0.036 0.000 0.996 198 V HN 0.686 nan 8.190 nan 0.000 0.425 199 K N 2.753 123.311 120.400 0.264 0.000 2.182 199 K HA 0.830 5.150 4.320 0.000 0.000 0.262 199 K C -0.466 176.241 176.600 0.179 0.000 0.957 199 K CA -0.448 55.992 56.287 0.255 0.000 0.842 199 K CB 2.162 34.945 32.500 0.471 0.000 1.099 199 K HN 0.836 nan 8.250 nan 0.000 0.438 200 A N 3.432 126.233 122.820 -0.032 0.000 2.304 200 A HA 0.520 4.840 4.320 0.000 0.000 0.314 200 A C -1.626 175.922 177.584 -0.060 0.000 1.187 200 A CA -0.562 51.472 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 3.150 123.479 120.300 0.048 0.000 2.338 201 Y HA 0.446 4.996 4.550 0.000 0.000 0.328 201 Y C -0.084 175.869 175.900 0.088 0.000 0.965 201 Y CA -1.003 57.161 58.100 0.107 0.000 1.208 201 Y CB 1.587 40.103 38.460 0.093 0.000 1.132 201 Y HN 0.480 nan 8.280 nan 0.000 0.469 202 I N 5.289 125.977 120.570 0.197 0.000 2.460 202 I HA 0.095 4.265 4.170 0.000 0.000 0.277 202 I C -0.585 175.657 176.117 0.209 0.000 1.057 202 I CA -0.702 60.692 61.300 0.157 0.000 1.179 202 I CB 0.269 38.315 38.000 0.075 0.000 1.329 202 I HN 0.424 nan 8.210 nan 0.000 0.478 203 F N 7.119 127.123 119.950 0.090 0.000 2.466 203 F HA 0.370 4.897 4.527 0.000 0.000 0.363 203 F C -0.034 175.798 175.800 0.054 0.000 1.109 203 F CA 0.051 58.099 58.000 0.080 0.000 1.161 203 F CB 0.567 39.613 39.000 0.076 0.000 1.117 203 F HN 0.319 nan 8.300 nan 0.000 0.539 204 L N 4.146 125.157 121.223 -0.355 0.000 2.600 204 L HA 0.505 4.845 4.340 0.000 0.000 0.179 204 L C 1.198 177.693 176.870 -0.624 0.000 1.609 204 L CA -0.494 54.111 54.840 -0.390 0.000 3.107 204 L CB -0.751 41.214 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 0.154 4.114 3.960 0.000 0.000 0.246 205 G HA3 0.154 4.114 3.960 0.000 0.000 0.246 205 G C -0.580 174.187 174.900 -0.221 0.000 1.289 205 G CA -0.151 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 0.933 121.047 120.200 -0.145 0.000 2.319 206 E HA 0.330 4.680 4.350 0.000 0.000 0.268 206 E C 0.474 177.103 176.600 0.048 0.000 1.050 206 E CA -0.552 55.878 56.400 0.049 0.000 0.878 206 E CB 0.901 30.685 29.700 0.139 0.000 1.066 206 E HN 0.522 nan 8.360 nan 0.000 0.406 207 V N 0.832 120.796 119.914 0.083 0.000 5.767 207 V HA -0.292 3.828 4.120 0.000 0.000 0.311 207 V C 0.178 176.292 176.094 0.032 0.000 0.532 207 V CA 1.462 63.794 62.300 0.053 0.000 0.659 207 V CB -3.295 28.552 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