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 1g65_1_W DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKDC VAIACDLRLG SQSLGVSNKF EKIFHXYGHV DATA SEQUENCE FLGITGLATD VTTLNEMFRY KTNLYKLKEE RAIEPETFTQ LVSSSLYERR DATA SEQUENCE FGPYFVGPVV AGISGKPFIA GFDLIGCIDE KDFIVSGTAS DQLFGMCESL DATA SEQUENCE YEPNLEPEDL FETISQALLN AADRDALSGW GAVVYIIKXK DEVVKRYLKM DATA SEQUENCE RQD 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.524 174.600 -0.127 0.000 1.055 -8 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 -8 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 -7 D N 4.111 124.441 120.400 -0.115 0.000 2.349 -7 D HA 0.258 4.898 4.640 -0.000 0.000 0.266 -7 D C -1.731 174.451 176.300 -0.196 0.000 1.293 -7 D CA -1.601 52.307 54.000 -0.152 0.000 0.926 -7 D CB 1.152 41.895 40.800 -0.095 0.000 1.090 -7 D HN 0.045 nan 8.370 nan 0.000 0.502 -6 P HA -0.170 nan 4.420 nan 0.000 0.216 -6 P C 0.997 178.199 177.300 -0.164 0.000 1.150 -6 P CA 1.210 64.089 63.100 -0.367 0.000 0.843 -6 P CB 0.073 31.169 31.700 -1.006 0.000 0.787 -5 S N -2.116 113.507 115.700 -0.128 0.000 2.555 -5 S HA 0.022 4.492 4.470 -0.000 0.000 0.230 -5 S C 1.430 176.028 174.600 -0.004 0.000 0.978 -5 S CA 0.718 58.918 58.200 0.001 0.000 0.934 -5 S CB -0.610 62.618 63.200 0.045 0.000 0.766 -5 S HN 0.030 nan 8.310 nan 0.000 0.533 -4 S N 0.247 115.923 115.700 -0.039 0.000 2.749 -4 S HA 0.438 4.908 4.470 -0.000 0.000 0.246 -4 S C 1.068 175.639 174.600 -0.049 0.000 1.023 -4 S CA -0.450 57.729 58.200 -0.035 0.000 1.012 -4 S CB -0.040 63.139 63.200 -0.036 0.000 0.942 -4 S HN 0.425 nan 8.310 nan 0.000 0.531 -3 I N 1.650 122.188 120.570 -0.053 0.000 2.339 -3 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 -3 I C 1.608 177.682 176.117 -0.072 0.000 1.096 -3 I CA 1.206 62.469 61.300 -0.061 0.000 1.408 -3 I CB -0.263 37.702 38.000 -0.058 0.000 1.092 -3 I HN 0.284 nan 8.210 nan 0.000 0.423 -2 N N 0.074 118.732 118.700 -0.069 0.000 2.368 -2 N HA 0.162 4.902 4.740 -0.000 0.000 0.176 -2 N C 0.798 176.254 175.510 -0.090 0.000 1.021 -2 N CA 0.659 53.647 53.050 -0.103 0.000 0.888 -2 N CB 0.263 38.669 38.487 -0.134 0.000 0.995 -2 N HN 0.406 nan 8.380 nan 0.000 0.437 2 I N -2.577 118.030 120.570 0.060 0.000 3.006 2 I HA 0.902 5.072 4.170 -0.000 0.000 0.306 2 I C -1.285 174.852 176.117 0.034 0.000 1.250 2 I CA -1.417 59.904 61.300 0.036 0.000 0.996 2 I CB 2.139 40.145 38.000 0.009 0.000 1.261 2 I HN 0.506 nan 8.210 nan 0.000 0.442 3 V N 3.423 123.348 119.914 0.018 0.000 3.012 3 V HA 0.785 4.905 4.120 -0.000 0.000 0.307 3 V C -1.029 175.054 176.094 -0.019 0.000 1.166 3 V CA -0.616 61.692 62.300 0.014 0.000 0.974 3 V CB 2.488 34.340 31.823 0.048 0.000 1.040 3 V HN 0.742 nan 8.190 nan 0.000 0.428 4 V N 2.312 122.210 119.914 -0.027 0.000 3.147 4 V HA 1.004 5.124 4.120 -0.000 0.000 0.299 4 V C -1.269 174.806 176.094 -0.031 0.000 1.302 4 V CA 0.282 62.551 62.300 -0.050 0.000 1.015 4 V CB 2.189 33.963 31.823 -0.082 0.000 1.086 4 V HN 1.715 nan 8.190 nan 0.000 0.437 5 A N 6.395 129.198 122.820 -0.029 0.000 2.549 5 A HA 1.010 5.330 4.320 -0.000 0.000 0.297 5 A C -1.105 176.477 177.584 -0.002 0.000 1.061 5 A CA -0.719 51.308 52.037 -0.017 0.000 0.690 5 A CB 2.135 21.120 19.000 -0.025 0.000 1.287 5 A HN 1.055 nan 8.150 nan 0.000 0.402 6 M N 0.792 120.407 119.600 0.024 0.000 2.618 6 M HA 0.547 5.027 4.480 -0.000 0.000 0.281 6 M C -0.329 176.020 176.300 0.082 0.000 1.267 6 M CA -0.622 54.719 55.300 0.068 0.000 0.845 6 M CB 2.739 35.449 32.600 0.183 0.000 1.732 6 M HN 0.821 nan 8.290 nan 0.000 0.461 7 T N -1.214 113.413 114.554 0.120 0.000 2.888 7 T HA 0.886 5.236 4.350 -0.000 0.000 0.284 7 T C -0.101 174.705 174.700 0.178 0.000 1.017 7 T CA -0.580 61.587 62.100 0.112 0.000 1.022 7 T CB 1.951 70.859 68.868 0.067 0.000 1.013 7 T HN 0.846 nan 8.240 nan 0.000 0.465 8 G N 0.674 109.544 108.800 0.115 0.000 3.262 8 G HA2 0.567 4.527 3.960 -0.000 0.000 0.229 8 G HA3 0.567 4.527 3.960 -0.000 0.000 0.229 8 G C -1.073 173.866 174.900 0.066 0.000 1.280 8 G CA -1.023 44.131 45.100 0.090 0.000 0.951 8 G HN 0.725 nan 8.290 nan 0.000 0.589 9 K N 1.609 122.036 120.400 0.044 0.000 2.262 9 K HA 0.311 4.631 4.320 -0.000 0.000 0.288 9 K C -0.469 176.155 176.600 0.040 0.000 1.090 9 K CA -0.119 56.191 56.287 0.037 0.000 0.918 9 K CB -0.385 32.128 32.500 0.023 0.000 1.139 9 K HN 0.417 nan 8.250 nan 0.000 0.462 10 D N 1.872 122.300 120.400 0.047 0.000 2.772 10 D HA -0.203 4.437 4.640 -0.000 0.000 0.233 10 D C -0.414 175.917 176.300 0.052 0.000 1.143 10 D CA 1.318 55.347 54.000 0.049 0.000 0.700 10 D CB -1.992 38.831 40.800 0.039 0.000 1.076 10 D HN 0.667 nan 8.370 nan 0.000 0.430 11 C N -2.958 116.377 119.300 0.058 0.000 3.306 11 C HA 0.867 5.327 4.460 -0.000 0.000 0.335 11 C C -0.473 174.553 174.990 0.060 0.000 1.382 11 C CA -0.434 58.617 59.018 0.054 0.000 1.254 11 C CB 2.190 29.957 27.740 0.045 0.000 1.555 11 C HN 0.479 nan 8.230 nan 0.000 0.463 12 V N -1.981 117.960 119.914 0.045 0.000 3.147 12 V HA 1.051 5.171 4.120 -0.000 0.000 0.306 12 V C -0.355 175.745 176.094 0.009 0.000 1.209 12 V CA -0.017 62.306 62.300 0.038 0.000 1.023 12 V CB 1.076 32.921 31.823 0.037 0.000 1.059 12 V HN 2.598 nan 8.190 nan 0.000 0.435 13 A N 2.527 125.353 122.820 0.010 0.000 2.515 13 A HA 0.967 5.287 4.320 -0.000 0.000 0.298 13 A C -1.266 176.307 177.584 -0.018 0.000 1.059 13 A CA -0.584 51.452 52.037 -0.001 0.000 0.698 13 A CB 1.853 20.881 19.000 0.047 0.000 1.289 13 A HN 1.846 nan 8.150 nan 0.000 0.404 14 I N 0.756 121.308 120.570 -0.030 0.000 2.656 14 I HA 0.749 4.919 4.170 -0.000 0.000 0.292 14 I C -0.465 175.674 176.117 0.036 0.000 1.144 14 I CA -0.446 60.842 61.300 -0.021 0.000 1.038 14 I CB 1.879 39.841 38.000 -0.063 0.000 1.244 14 I HN 1.078 nan 8.210 nan 0.000 0.420 15 A N 5.732 128.563 122.820 0.018 0.000 2.530 15 A HA 0.967 5.287 4.320 -0.000 0.000 0.288 15 A C -1.091 176.493 177.584 0.000 0.000 1.172 15 A CA -0.268 51.777 52.037 0.013 0.000 0.733 15 A CB 1.404 20.380 19.000 -0.040 0.000 1.320 15 A HN 1.212 nan 8.150 nan 0.000 0.419 16 C N -0.322 118.968 119.300 -0.018 0.000 3.295 16 C HA 0.828 5.288 4.460 -0.000 0.000 0.341 16 C C -1.540 173.440 174.990 -0.017 0.000 1.418 16 C CA -0.273 58.739 59.018 -0.010 0.000 1.240 16 C CB 1.132 28.873 27.740 0.002 0.000 1.562 16 C HN 1.096 nan 8.230 nan 0.000 0.457 17 D N 0.661 121.075 120.400 0.022 0.000 2.385 17 D HA 0.442 5.082 4.640 -0.000 0.000 0.254 17 D C 0.234 176.589 176.300 0.092 0.000 1.053 17 D CA -0.704 53.326 54.000 0.050 0.000 0.992 17 D CB 1.284 42.125 40.800 0.070 0.000 1.145 17 D HN 0.750 nan 8.370 nan 0.000 0.523 18 L N -0.783 120.523 121.223 0.139 0.000 2.769 18 L HA 0.258 4.598 4.340 -0.000 0.000 0.240 18 L C 1.274 178.327 176.870 0.306 0.000 1.163 18 L CA -0.473 54.487 54.840 0.199 0.000 0.962 18 L CB -0.170 41.992 42.059 0.171 0.000 1.258 18 L HN 0.169 nan 8.230 nan 0.000 0.513 19 R N 1.976 122.643 120.500 0.279 0.000 2.539 19 R HA 0.428 4.768 4.340 -0.000 0.000 0.275 19 R C -1.046 175.339 176.300 0.142 0.000 1.077 19 R CA -0.224 56.029 56.100 0.255 0.000 1.097 19 R CB 1.012 31.374 30.300 0.104 0.000 1.018 19 R HN -0.007 nan 8.270 nan 0.000 0.483 20 L N 3.834 125.090 121.223 0.056 0.000 2.541 20 L HA 0.535 4.875 4.340 -0.000 0.000 0.266 20 L C -1.239 175.551 176.870 -0.134 0.000 0.966 20 L CA -0.018 54.730 54.840 -0.154 0.000 0.871 20 L CB 1.287 43.151 42.059 -0.325 0.000 1.232 20 L HN 0.894 nan 8.230 nan 0.000 0.408 21 G N 1.647 110.339 108.800 -0.180 0.000 3.015 21 G HA2 0.508 4.468 3.960 -0.000 0.000 0.281 21 G HA3 0.508 4.468 3.960 -0.000 0.000 0.281 21 G C -1.368 173.449 174.900 -0.138 0.000 1.386 21 G CA -0.464 44.528 45.100 -0.179 0.000 0.959 21 G HN 0.437 nan 8.290 nan 0.000 0.522 22 S N 0.123 115.754 115.700 -0.115 0.000 2.406 22 S HA 0.448 4.918 4.470 -0.000 0.000 0.224 22 S C 0.456 175.006 174.600 -0.084 0.000 1.426 22 S CA -0.220 57.928 58.200 -0.085 0.000 1.179 22 S CB -0.497 62.668 63.200 -0.059 0.000 1.042 22 S HN 0.652 nan 8.310 nan 0.000 0.479 23 Q N 1.186 120.933 119.800 -0.089 0.000 1.628 23 Q HA -0.234 4.106 4.340 -0.000 0.000 0.315 23 Q C 1.617 177.557 176.000 -0.099 0.000 0.872 23 Q CA 2.468 58.222 55.803 -0.081 0.000 0.951 23 Q CB -2.358 26.343 28.738 -0.061 0.000 2.533 23 Q HN 0.863 nan 8.270 nan 0.000 0.613 24 S N 0.707 116.356 115.700 -0.086 0.000 2.425 24 S HA 0.104 4.574 4.470 -0.000 0.000 0.225 24 S C 1.097 175.622 174.600 -0.124 0.000 1.024 24 S CA 0.719 58.861 58.200 -0.097 0.000 0.951 24 S CB -0.033 63.128 63.200 -0.065 0.000 0.796 24 S HN 0.340 nan 8.310 nan 0.000 0.498 25 L N 3.594 124.756 121.223 -0.102 0.000 2.456 25 L HA 0.518 4.858 4.340 -0.000 0.000 0.277 25 L C 0.607 177.376 176.870 -0.169 0.000 1.124 25 L CA -0.029 54.752 54.840 -0.099 0.000 0.880 25 L CB -0.180 41.849 42.059 -0.050 0.000 1.192 25 L HN 0.260 nan 8.230 nan 0.000 0.463 26 G N 4.044 112.676 108.800 -0.279 0.000 2.398 26 G HA2 0.390 4.350 3.960 -0.000 0.000 0.246 26 G HA3 0.390 4.350 3.960 -0.000 0.000 0.246 26 G C 0.462 175.310 174.900 -0.087 0.000 1.289 26 G CA -0.270 44.502 45.100 -0.546 0.000 0.869 26 G HN 0.601 nan 8.290 nan 0.000 0.543 27 V N 1.401 121.323 119.914 0.013 0.000 3.219 27 V HA 0.245 4.365 4.120 -0.000 0.000 0.240 27 V C 1.133 177.386 176.094 0.265 0.000 1.222 27 V CA 1.203 63.584 62.300 0.135 0.000 1.181 27 V CB 0.809 32.656 31.823 0.040 0.000 0.941 27 V HN 0.687 nan 8.190 nan 0.000 0.471 28 S N 0.025 115.921 115.700 0.327 0.000 2.547 28 S HA 0.404 4.874 4.470 -0.000 0.000 0.281 28 S C 0.038 174.932 174.600 0.490 0.000 1.118 28 S CA -0.649 57.758 58.200 0.346 0.000 0.947 28 S CB 1.358 64.701 63.200 0.239 0.000 1.053 28 S HN 0.347 nan 8.310 nan 0.000 0.482 29 N N 2.681 121.559 118.700 0.297 0.000 2.280 29 N HA 0.126 4.866 4.740 -0.000 0.000 0.192 29 N C -0.259 175.352 175.510 0.168 0.000 1.109 29 N CA 0.236 53.384 53.050 0.163 0.000 0.855 29 N CB 0.407 38.757 38.487 -0.230 0.000 0.974 29 N HN 0.514 nan 8.380 nan 0.000 0.482 30 K N 0.336 120.860 120.400 0.207 0.000 2.896 30 K HA 0.177 4.497 4.320 -0.000 0.000 0.210 30 K C -0.924 175.815 176.600 0.231 0.000 1.116 30 K CA -0.316 56.083 56.287 0.187 0.000 1.050 30 K CB 0.197 32.780 32.500 0.138 0.000 0.812 30 K HN -0.041 nan 8.250 nan 0.000 0.462 31 F N 2.587 122.607 119.950 0.117 0.000 2.309 31 F HA 0.219 4.746 4.527 -0.000 0.000 0.366 31 F C 0.012 175.850 175.800 0.062 0.000 1.104 31 F CA -0.684 57.378 58.000 0.102 0.000 1.179 31 F CB 0.232 39.302 39.000 0.117 0.000 1.437 31 F HN 0.018 nan 8.300 nan 0.000 0.528 32 E N 4.547 124.579 120.200 -0.280 0.000 2.390 32 E HA 0.113 4.463 4.350 -0.000 0.000 0.261 32 E C 0.224 176.487 176.600 -0.563 0.000 1.076 32 E CA -0.135 56.079 56.400 -0.310 0.000 0.905 32 E CB 1.029 30.583 29.700 -0.242 0.000 0.984 32 E HN 0.617 nan 8.360 nan 0.000 0.427 33 K N 1.167 121.324 120.400 -0.405 0.000 2.438 33 K HA 0.298 4.618 4.320 -0.000 0.000 0.206 33 K C -0.065 176.232 176.600 -0.505 0.000 1.081 33 K CA -0.041 56.021 56.287 -0.375 0.000 1.053 33 K CB 0.686 33.179 32.500 -0.012 0.000 0.908 33 K HN 0.375 nan 8.250 nan 0.000 0.556 34 I N 1.574 121.805 120.570 -0.566 0.000 2.377 34 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 34 I C -0.654 175.060 176.117 -0.672 0.000 0.987 34 I CA -0.748 60.313 61.300 -0.397 0.000 1.185 34 I CB 0.876 38.785 38.000 -0.153 0.000 1.341 34 I HN -0.160 nan 8.210 nan 0.000 0.455 35 F N 3.674 123.572 119.950 -0.087 0.000 2.611 35 F HA 0.575 5.102 4.527 0.000 0.000 0.324 35 F C 0.151 175.640 175.800 -0.518 0.000 1.061 35 F CA -0.660 57.194 58.000 -0.243 0.000 0.954 35 F CB 1.635 40.481 39.000 -0.257 0.000 1.301 35 F HN 0.557 nan 8.300 nan 0.000 0.482 39 G N 2.072 110.755 108.800 -0.195 0.000 2.583 39 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.292 39 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.292 39 G C 0.641 175.583 174.900 0.070 0.000 1.203 39 G CA 0.710 45.812 45.100 0.003 0.000 0.987 39 G HN 1.311 nan 8.290 nan 0.000 0.554 40 H N 0.459 119.510 119.070 -0.032 0.000 2.524 40 H HA 0.519 5.075 4.556 -0.000 0.000 0.280 40 H C 0.511 175.852 175.328 0.021 0.000 1.018 40 H CA 0.651 56.718 56.048 0.032 0.000 1.165 40 H CB -0.644 29.164 29.762 0.076 0.000 1.411 40 H HN 0.458 nan 8.280 nan 0.000 0.569 41 V N 1.822 121.476 119.914 -0.432 0.000 2.435 41 V HA 0.259 4.379 4.120 -0.000 0.000 0.290 41 V C -0.586 175.255 176.094 -0.421 0.000 1.030 41 V CA -0.619 61.464 62.300 -0.361 0.000 0.881 41 V CB 1.237 32.795 31.823 -0.442 0.000 0.983 41 V HN 0.065 nan 8.190 nan 0.000 0.445 42 F N 4.672 124.549 119.950 -0.122 0.000 2.450 42 F HA 0.716 5.243 4.527 0.000 0.000 0.332 42 F C -0.210 175.600 175.800 0.018 0.000 1.093 42 F CA -0.687 57.242 58.000 -0.118 0.000 1.003 42 F CB 1.812 40.702 39.000 -0.182 0.000 1.151 42 F HN 0.290 nan 8.300 nan 0.000 0.474 43 L N 2.624 123.958 121.223 0.186 0.000 2.406 43 L HA 0.813 5.153 4.340 -0.000 0.000 0.272 43 L C -0.472 176.580 176.870 0.304 0.000 0.980 43 L CA -0.091 54.940 54.840 0.318 0.000 0.831 43 L CB 1.606 43.949 42.059 0.474 0.000 1.253 43 L HN 0.612 nan 8.230 nan 0.000 0.406 44 G N 5.642 114.590 108.800 0.247 0.000 2.379 44 G HA2 0.686 4.646 3.960 -0.000 0.000 0.327 44 G HA3 0.686 4.646 3.960 -0.000 0.000 0.327 44 G C -1.060 173.992 174.900 0.253 0.000 1.145 44 G CA -0.452 44.760 45.100 0.186 0.000 0.905 44 G HN 0.574 nan 8.290 nan 0.000 0.466 45 I N 1.815 122.554 120.570 0.282 0.000 2.468 45 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 45 I C 0.284 176.554 176.117 0.254 0.000 1.039 45 I CA -0.745 60.729 61.300 0.290 0.000 1.074 45 I CB 2.400 40.614 38.000 0.356 0.000 1.228 45 I HN 0.592 nan 8.210 nan 0.000 0.436 46 T N 1.757 116.436 114.554 0.207 0.000 2.952 46 T HA 0.964 5.314 4.350 -0.000 0.000 0.286 46 T C 0.254 175.066 174.700 0.186 0.000 1.024 46 T CA -0.091 62.120 62.100 0.185 0.000 1.029 46 T CB 2.179 71.128 68.868 0.136 0.000 1.094 46 T HN 1.149 nan 8.240 nan 0.000 0.515 47 G N 0.332 109.231 108.800 0.165 0.000 2.297 47 G HA2 0.203 4.163 3.960 -0.000 0.000 0.209 47 G HA3 0.203 4.163 3.960 -0.000 0.000 0.209 47 G C -1.150 173.840 174.900 0.150 0.000 1.267 47 G CA -0.548 44.650 45.100 0.163 0.000 1.127 47 G HN 1.142 nan 8.290 nan 0.000 0.498 48 L N 1.868 123.194 121.223 0.173 0.000 2.477 48 L HA 0.607 4.947 4.340 -0.000 0.000 0.272 48 L C 2.061 179.018 176.870 0.144 0.000 1.157 48 L CA 1.478 56.403 54.840 0.140 0.000 0.889 48 L CB 0.568 42.752 42.059 0.208 0.000 1.158 48 L HN 1.739 nan 8.230 nan 0.000 0.473 49 A N 3.669 126.533 122.820 0.074 0.000 1.892 49 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 49 A C 2.125 179.820 177.584 0.185 0.000 1.188 49 A CA 2.384 54.483 52.037 0.104 0.000 0.631 49 A CB -1.103 17.771 19.000 -0.210 0.000 0.822 49 A HN 0.896 nan 8.150 nan 0.000 0.447 50 T N -0.967 113.658 114.554 0.119 0.000 2.759 50 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 50 T C 1.533 176.293 174.700 0.099 0.000 1.042 50 T CA 2.130 64.299 62.100 0.114 0.000 1.140 50 T CB -0.579 68.346 68.868 0.094 0.000 0.864 50 T HN 0.491 nan 8.240 nan 0.000 0.455 51 D N 0.201 120.669 120.400 0.112 0.000 2.123 51 D HA -0.002 4.638 4.640 -0.000 0.000 0.200 51 D C 2.289 178.584 176.300 -0.009 0.000 0.976 51 D CA 0.649 54.668 54.000 0.032 0.000 0.831 51 D CB -0.617 40.255 40.800 0.120 0.000 0.974 51 D HN 0.270 nan 8.370 nan 0.000 0.469 52 V N 0.936 120.929 119.914 0.131 0.000 2.252 52 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 52 V C 2.443 178.588 176.094 0.085 0.000 1.056 52 V CA 2.193 64.606 62.300 0.189 0.000 1.022 52 V CB -0.834 31.224 31.823 0.393 0.000 0.641 52 V HN 0.267 nan 8.190 nan 0.000 0.445 53 T N -0.769 113.868 114.554 0.138 0.000 2.652 53 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 53 T C 1.920 176.571 174.700 -0.083 0.000 1.039 53 T CA 2.241 64.371 62.100 0.052 0.000 1.153 53 T CB -0.487 68.462 68.868 0.134 0.000 0.863 53 T HN 0.563 nan 8.240 nan 0.000 0.428 54 T N 2.406 116.898 114.554 -0.102 0.000 2.684 54 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 54 T C 1.957 176.460 174.700 -0.327 0.000 1.036 54 T CA 0.853 62.833 62.100 -0.200 0.000 1.148 54 T CB -0.429 68.299 68.868 -0.233 0.000 0.863 54 T HN 0.211 nan 8.240 nan 0.000 0.436 55 L N 1.259 122.251 121.223 -0.384 0.000 2.131 55 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 55 L C 2.608 179.364 176.870 -0.190 0.000 1.092 55 L CA 1.331 55.936 54.840 -0.392 0.000 0.759 55 L CB -0.758 41.166 42.059 -0.225 0.000 0.903 55 L HN 0.339 nan 8.230 nan 0.000 0.435 56 N N 0.660 119.224 118.700 -0.226 0.000 2.058 56 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 56 N C 1.687 177.121 175.510 -0.126 0.000 1.037 56 N CA 1.786 54.655 53.050 -0.302 0.000 0.848 56 N CB -0.035 37.881 38.487 -0.951 0.000 1.021 56 N HN 0.292 nan 8.380 nan 0.000 0.422 57 E N 0.003 120.106 120.200 -0.162 0.000 2.070 57 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 57 E C 2.048 178.582 176.600 -0.111 0.000 1.004 57 E CA 1.476 57.823 56.400 -0.088 0.000 0.805 57 E CB -0.317 29.334 29.700 -0.080 0.000 0.744 57 E HN 0.544 nan 8.360 nan 0.000 0.451 58 M N 0.249 119.692 119.600 -0.262 0.000 2.108 58 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 58 M C 1.576 177.642 176.300 -0.390 0.000 1.066 58 M CA 1.717 56.769 55.300 -0.414 0.000 1.107 58 M CB -0.078 32.142 32.600 -0.634 0.000 1.356 58 M HN 0.034 nan 8.290 nan 0.000 0.406 59 F N -0.422 119.403 119.950 -0.209 0.000 2.558 59 F HA 0.054 4.581 4.527 -0.000 0.000 0.298 59 F C 2.540 178.014 175.800 -0.542 0.000 1.119 59 F CA 0.510 58.308 58.000 -0.337 0.000 1.451 59 F CB -0.292 38.491 39.000 -0.361 0.000 1.091 59 F HN 0.183 nan 8.300 nan 0.000 0.563 60 R N -0.356 120.086 120.500 -0.096 0.000 2.062 60 R HA -0.209 4.131 4.340 -0.000 0.000 0.231 60 R C 2.213 178.545 176.300 0.053 0.000 1.136 60 R CA 1.572 57.695 56.100 0.039 0.000 0.948 60 R CB -0.767 29.623 30.300 0.151 0.000 0.845 60 R HN 0.242 nan 8.270 nan 0.000 0.430 61 Y N 1.756 122.016 120.300 -0.067 0.000 1.979 61 Y HA -0.332 4.218 4.550 -0.000 0.000 0.262 61 Y C 1.993 177.873 175.900 -0.034 0.000 1.142 61 Y CA 2.338 60.407 58.100 -0.051 0.000 1.096 61 Y CB -0.251 38.163 38.460 -0.076 0.000 0.958 61 Y HN 0.013 nan 8.280 nan 0.000 0.484 62 K N -0.966 119.611 120.400 0.294 0.000 2.089 62 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 62 K C 1.957 178.658 176.600 0.169 0.000 1.048 62 K CA 2.330 58.749 56.287 0.220 0.000 0.926 62 K CB -0.654 31.929 32.500 0.138 0.000 0.714 62 K HN 0.619 nan 8.250 nan 0.000 0.448 63 T N -0.763 113.832 114.554 0.069 0.000 2.857 63 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 63 T C 1.715 176.470 174.700 0.092 0.000 1.048 63 T CA 0.942 63.052 62.100 0.017 0.000 1.139 63 T CB -0.190 68.565 68.868 -0.188 0.000 0.874 63 T HN 0.037 nan 8.240 nan 0.000 0.455 64 N N 1.728 120.460 118.700 0.054 0.000 2.058 64 N HA 0.066 4.806 4.740 -0.000 0.000 0.191 64 N C 1.886 177.419 175.510 0.038 0.000 1.037 64 N CA 1.116 54.185 53.050 0.031 0.000 0.848 64 N CB -0.677 37.797 38.487 -0.021 0.000 1.021 64 N HN 0.362 nan 8.380 nan 0.000 0.422 65 L N -0.445 120.793 121.223 0.026 0.000 2.083 65 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 65 L C 2.234 179.151 176.870 0.079 0.000 1.083 65 L CA 1.065 55.916 54.840 0.018 0.000 0.752 65 L CB -0.519 41.548 42.059 0.013 0.000 0.899 65 L HN 0.219 nan 8.230 nan 0.000 0.433 66 Y N 1.054 121.362 120.300 0.014 0.000 2.114 66 Y HA -0.349 4.201 4.550 0.000 0.000 0.282 66 Y C 2.726 178.633 175.900 0.013 0.000 1.165 66 Y CA 1.977 60.091 58.100 0.024 0.000 1.148 66 Y CB -0.118 38.368 38.460 0.043 0.000 0.972 66 Y HN -0.001 nan 8.280 nan 0.000 0.504 67 K N 0.032 120.566 120.400 0.223 0.000 2.097 67 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 67 K C 2.031 178.627 176.600 -0.007 0.000 1.049 67 K CA 1.539 57.895 56.287 0.115 0.000 0.933 67 K CB -0.291 32.285 32.500 0.127 0.000 0.717 67 K HN 0.425 nan 8.250 nan 0.000 0.442 68 L N 0.586 121.801 121.223 -0.013 0.000 2.093 68 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 68 L C 2.289 179.120 176.870 -0.065 0.000 1.085 68 L CA 1.387 56.206 54.840 -0.036 0.000 0.755 68 L CB -0.228 41.810 42.059 -0.035 0.000 0.904 68 L HN 0.144 nan 8.230 nan 0.000 0.435 69 K N -0.377 119.964 120.400 -0.098 0.000 2.098 69 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 69 K C 1.794 178.295 176.600 -0.166 0.000 1.051 69 K CA 0.841 57.055 56.287 -0.122 0.000 0.957 69 K CB 0.103 32.528 32.500 -0.125 0.000 0.738 69 K HN 0.302 nan 8.250 nan 0.000 0.447 70 E N 0.826 120.862 120.200 -0.274 0.000 2.400 70 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 70 E C -0.496 176.016 176.600 -0.146 0.000 1.012 70 E CA 0.159 56.391 56.400 -0.279 0.000 0.875 70 E CB 0.318 29.680 29.700 -0.563 0.000 0.859 70 E HN 0.237 nan 8.360 nan 0.000 0.498 71 E N 0.873 121.013 120.200 -0.100 0.000 2.271 71 E HA -0.231 4.119 4.350 -0.000 0.000 0.223 71 E C -0.290 176.306 176.600 -0.008 0.000 1.223 71 E CA 0.611 56.987 56.400 -0.040 0.000 0.704 71 E CB -1.364 28.314 29.700 -0.037 0.000 1.194 71 E HN 0.386 nan 8.360 nan 0.000 0.375 72 R N -2.350 118.166 120.500 0.027 0.000 2.828 72 R HA 0.699 5.039 4.340 -0.000 0.000 0.280 72 R C -1.503 174.896 176.300 0.166 0.000 1.020 72 R CA -0.483 55.661 56.100 0.075 0.000 0.855 72 R CB 0.707 31.051 30.300 0.073 0.000 1.278 72 R HN 0.095 nan 8.270 nan 0.000 0.495 73 A N 2.007 124.926 122.820 0.165 0.000 2.327 73 A HA 0.481 4.801 4.320 -0.000 0.000 0.283 73 A C 0.161 177.894 177.584 0.250 0.000 1.127 73 A CA -0.808 51.353 52.037 0.206 0.000 0.810 73 A CB 0.419 19.522 19.000 0.171 0.000 1.066 73 A HN 0.718 nan 8.150 nan 0.000 0.492 74 I N 1.231 121.865 120.570 0.108 0.000 2.872 74 I HA 0.054 4.224 4.170 -0.000 0.000 0.291 74 I C 0.240 176.327 176.117 -0.050 0.000 1.216 74 I CA 0.212 61.406 61.300 -0.177 0.000 1.424 74 I CB 0.472 38.078 38.000 -0.657 0.000 1.351 74 I HN 0.621 nan 8.210 nan 0.000 0.592 75 E N 7.536 127.714 120.200 -0.037 0.000 2.280 75 E HA 0.271 4.621 4.350 -0.000 0.000 0.264 75 E C -1.956 174.563 176.600 -0.134 0.000 1.064 75 E CA -1.811 54.568 56.400 -0.035 0.000 0.900 75 E CB 0.692 30.401 29.700 0.015 0.000 1.123 75 E HN 0.416 nan 8.360 nan 0.000 0.418 76 P HA -0.142 nan 4.420 nan 0.000 0.213 76 P C 0.758 177.833 177.300 -0.375 0.000 1.170 76 P CA 1.363 64.338 63.100 -0.207 0.000 0.898 76 P CB 0.296 31.845 31.700 -0.252 0.000 0.787 77 E N -1.044 118.733 120.200 -0.705 0.000 2.147 77 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 77 E C 1.867 178.336 176.600 -0.219 0.000 1.005 77 E CA 2.036 58.063 56.400 -0.622 0.000 0.810 77 E CB -1.142 28.296 29.700 -0.437 0.000 0.736 77 E HN 0.292 nan 8.360 nan 0.000 0.460 78 T N -0.196 114.275 114.554 -0.139 0.000 2.894 78 T HA -0.036 4.314 4.350 -0.000 0.000 0.258 78 T C 1.435 176.109 174.700 -0.043 0.000 1.043 78 T CA 0.635 62.698 62.100 -0.062 0.000 1.141 78 T CB -0.363 68.478 68.868 -0.045 0.000 0.873 78 T HN 0.140 nan 8.240 nan 0.000 0.449 79 F N 2.495 122.323 119.950 -0.203 0.000 2.161 79 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 79 F C 2.317 178.041 175.800 -0.127 0.000 1.089 79 F CA 1.111 58.985 58.000 -0.210 0.000 1.282 79 F CB -0.984 37.885 39.000 -0.218 0.000 1.010 79 F HN 0.062 nan 8.300 nan 0.000 0.485 80 T N 0.575 115.105 114.554 -0.039 0.000 2.607 80 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 80 T C 1.911 176.598 174.700 -0.021 0.000 1.049 80 T CA 1.773 63.928 62.100 0.091 0.000 1.162 80 T CB -0.333 68.713 68.868 0.297 0.000 0.863 80 T HN 0.272 nan 8.240 nan 0.000 0.424 81 Q N 0.438 120.230 119.800 -0.015 0.000 2.112 81 Q HA -0.091 4.249 4.340 -0.000 0.000 0.206 81 Q C 2.462 178.405 176.000 -0.094 0.000 0.987 81 Q CA 1.128 56.918 55.803 -0.021 0.000 0.858 81 Q CB -0.844 27.889 28.738 -0.008 0.000 0.905 81 Q HN 0.408 nan 8.270 nan 0.000 0.420 82 L N 0.267 121.392 121.223 -0.162 0.000 2.042 82 L HA -0.148 4.191 4.340 -0.000 0.000 0.210 82 L C 2.243 179.003 176.870 -0.183 0.000 1.076 82 L CA 1.364 56.115 54.840 -0.148 0.000 0.749 82 L CB -0.599 41.378 42.059 -0.137 0.000 0.893 82 L HN -0.050 nan 8.230 nan 0.000 0.432 83 V N -1.003 118.599 119.914 -0.520 0.000 2.261 83 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 83 V C 2.735 178.614 176.094 -0.359 0.000 1.047 83 V CA 1.890 63.840 62.300 -0.583 0.000 1.015 83 V CB -0.830 30.237 31.823 -1.260 0.000 0.642 83 V HN 0.682 nan 8.190 nan 0.000 0.446 84 S N 0.746 116.251 115.700 -0.324 0.000 2.369 84 S HA -0.283 4.187 4.470 -0.000 0.000 0.225 84 S C 2.318 176.906 174.600 -0.019 0.000 1.043 84 S CA 2.768 60.910 58.200 -0.097 0.000 1.074 84 S CB -0.577 62.663 63.200 0.066 0.000 0.962 84 S HN 0.832 nan 8.310 nan 0.000 0.433 85 S N 0.566 116.253 115.700 -0.021 0.000 2.382 85 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 85 S C 2.030 176.641 174.600 0.018 0.000 1.027 85 S CA 1.531 59.737 58.200 0.010 0.000 0.991 85 S CB -0.904 62.290 63.200 -0.011 0.000 0.823 85 S HN 0.523 nan 8.310 nan 0.000 0.469 86 S N 1.992 117.688 115.700 -0.007 0.000 2.402 86 S HA 0.155 4.625 4.470 -0.000 0.000 0.229 86 S C 1.760 176.353 174.600 -0.013 0.000 1.021 86 S CA 1.112 59.293 58.200 -0.032 0.000 0.974 86 S CB -0.486 62.668 63.200 -0.077 0.000 0.800 86 S HN 0.444 nan 8.310 nan 0.000 0.484 87 L N -0.677 120.549 121.223 0.004 0.000 2.049 87 L HA -0.020 4.320 4.340 -0.000 0.000 0.203 87 L C 2.229 179.074 176.870 -0.042 0.000 1.074 87 L CA 1.326 56.166 54.840 0.001 0.000 0.749 87 L CB -0.571 41.480 42.059 -0.013 0.000 0.907 87 L HN 0.276 nan 8.230 nan 0.000 0.439 88 Y N 1.001 121.242 120.300 -0.099 0.000 2.384 88 Y HA -0.294 4.256 4.550 -0.000 0.000 0.289 88 Y C 2.539 178.348 175.900 -0.152 0.000 1.152 88 Y CA 1.551 59.575 58.100 -0.126 0.000 1.258 88 Y CB -0.044 38.358 38.460 -0.095 0.000 0.979 88 Y HN 0.246 nan 8.280 nan 0.000 0.549 89 E N -0.188 120.013 120.200 0.001 0.000 2.265 89 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 89 E C 0.903 177.403 176.600 -0.166 0.000 0.996 89 E CA 0.635 57.005 56.400 -0.050 0.000 0.832 89 E CB 0.152 29.823 29.700 -0.048 0.000 0.756 89 E HN 0.158 nan 8.360 nan 0.000 0.491 90 R N 0.200 120.541 120.500 -0.263 0.000 2.700 90 R HA 0.113 4.453 4.340 -0.000 0.000 0.377 90 R C 1.105 177.155 176.300 -0.417 0.000 1.130 90 R CA -0.134 55.762 56.100 -0.340 0.000 1.055 90 R CB 0.197 30.208 30.300 -0.482 0.000 1.387 90 R HN 0.028 nan 8.270 nan 0.000 0.580 91 R N 0.391 120.545 120.500 -0.577 0.000 2.153 91 R HA -0.136 4.204 4.340 -0.000 0.000 0.252 91 R C 0.400 176.222 176.300 -0.797 0.000 1.158 91 R CA 1.821 57.383 56.100 -0.895 0.000 0.975 91 R CB -0.381 29.065 30.300 -1.424 0.000 0.871 91 R HN 0.200 nan 8.270 nan 0.000 0.450 92 F N -1.526 118.286 119.950 -0.229 0.000 2.850 92 F HA 0.415 4.942 4.527 -0.000 0.000 0.306 92 F C 0.663 176.371 175.800 -0.153 0.000 1.162 92 F CA 0.046 57.950 58.000 -0.160 0.000 1.327 92 F CB 1.480 40.410 39.000 -0.116 0.000 0.953 92 F HN 0.195 nan 8.300 nan 0.000 0.507 93 G N 1.476 110.208 108.800 -0.114 0.000 4.529 93 G HA2 0.066 4.026 3.960 -0.000 0.000 0.230 93 G HA3 0.066 4.026 3.960 -0.000 0.000 0.230 93 G C -2.614 172.055 174.900 -0.385 0.000 3.287 93 G CA -0.610 44.389 45.100 -0.167 0.000 0.646 93 G HN -0.052 nan 8.290 nan 0.000 0.205 94 P HA 0.022 nan 4.420 nan 0.000 0.271 94 P C -0.810 175.994 177.300 -0.826 0.000 1.233 94 P CA 0.179 62.932 63.100 -0.578 0.000 0.795 94 P CB 1.027 32.488 31.700 -0.398 0.000 0.936 95 Y N -0.440 119.568 120.300 -0.487 0.000 2.327 95 Y HA 0.258 4.808 4.550 -0.000 0.000 0.336 95 Y C 0.600 176.289 175.900 -0.352 0.000 1.035 95 Y CA -0.850 57.014 58.100 -0.393 0.000 1.165 95 Y CB 0.518 38.869 38.460 -0.181 0.000 1.181 95 Y HN 0.124 nan 8.280 nan 0.000 0.494 96 F N 4.438 124.493 119.950 0.175 0.000 2.515 96 F HA 0.361 4.888 4.527 0.000 0.000 0.353 96 F C 0.150 176.025 175.800 0.125 0.000 1.213 96 F CA -0.670 57.399 58.000 0.116 0.000 1.194 96 F CB -0.445 38.606 39.000 0.084 0.000 1.488 96 F HN 0.148 nan 8.300 nan 0.000 0.619 97 V N -0.844 119.218 119.914 0.246 0.000 3.202 97 V HA 1.025 5.145 4.120 -0.000 0.000 0.306 97 V C -0.306 175.905 176.094 0.194 0.000 1.283 97 V CA -1.179 61.246 62.300 0.207 0.000 1.065 97 V CB 1.789 33.713 31.823 0.169 0.000 1.079 97 V HN 0.480 nan 8.190 nan 0.000 0.448 98 G N 1.048 109.965 108.800 0.195 0.000 3.598 98 G HA2 0.688 4.648 3.960 -0.000 0.000 0.320 98 G HA3 0.688 4.648 3.960 -0.000 0.000 0.320 98 G C -3.137 171.904 174.900 0.235 0.000 1.560 98 G CA -1.298 43.924 45.100 0.203 0.000 0.904 98 G HN 0.615 nan 8.290 nan 0.000 0.489 99 P HA 0.457 nan 4.420 nan 0.000 0.274 99 P C -0.335 177.230 177.300 0.441 0.000 1.237 99 P CA -0.386 62.932 63.100 0.364 0.000 0.793 99 P CB 1.874 33.730 31.700 0.260 0.000 0.977 100 V N 2.204 122.318 119.914 0.333 0.000 2.760 100 V HA 0.358 4.478 4.120 -0.000 0.000 0.309 100 V C -0.351 175.900 176.094 0.261 0.000 1.077 100 V CA -0.647 61.770 62.300 0.196 0.000 0.910 100 V CB 2.462 34.337 31.823 0.088 0.000 1.008 100 V HN 0.184 nan 8.190 nan 0.000 0.424 101 V N 3.257 123.303 119.914 0.221 0.000 2.495 101 V HA 0.930 5.050 4.120 -0.000 0.000 0.298 101 V C 0.076 176.299 176.094 0.215 0.000 1.031 101 V CA -0.222 62.261 62.300 0.304 0.000 0.871 101 V CB 1.775 33.872 31.823 0.455 0.000 0.988 101 V HN 1.099 nan 8.190 nan 0.000 0.432 102 A N 3.400 126.364 122.820 0.239 0.000 2.449 102 A HA 1.044 5.364 4.320 -0.000 0.000 0.302 102 A C -0.167 177.565 177.584 0.247 0.000 1.048 102 A CA 0.052 52.202 52.037 0.188 0.000 0.708 102 A CB 2.120 21.164 19.000 0.074 0.000 1.274 102 A HN 1.525 nan 8.150 nan 0.000 0.410 103 G N -0.116 108.821 108.800 0.229 0.000 2.349 103 G HA2 0.543 4.503 3.960 -0.000 0.000 0.294 103 G HA3 0.543 4.503 3.960 -0.000 0.000 0.294 103 G C -1.541 173.482 174.900 0.205 0.000 1.380 103 G CA -0.441 44.783 45.100 0.207 0.000 0.811 103 G HN 0.866 nan 8.290 nan 0.000 0.519 104 I N 0.007 120.706 120.570 0.215 0.000 3.002 104 I HA 0.425 4.595 4.170 -0.000 0.000 0.310 104 I C 1.758 178.027 176.117 0.254 0.000 1.087 104 I CA -0.047 61.379 61.300 0.211 0.000 1.017 104 I CB 2.135 40.242 38.000 0.178 0.000 1.226 104 I HN 1.312 nan 8.210 nan 0.000 0.443 105 S N 1.922 117.647 115.700 0.041 0.000 2.508 105 S HA -0.359 4.111 4.470 -0.000 0.000 0.259 105 S C 1.490 176.120 174.600 0.049 0.000 1.344 105 S CA 1.824 60.050 58.200 0.043 0.000 1.576 105 S CB -1.985 61.242 63.200 0.046 0.000 2.095 105 S HN 2.270 nan 8.310 nan 0.000 0.730 106 G N 1.390 110.226 108.800 0.060 0.000 2.184 106 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.264 106 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.264 106 G C -0.079 174.868 174.900 0.079 0.000 0.975 106 G CA 1.276 46.415 45.100 0.065 0.000 0.642 106 G HN 1.539 nan 8.290 nan 0.000 0.536 107 K N 1.072 121.524 120.400 0.087 0.000 2.326 107 K HA 0.518 4.838 4.320 -0.000 0.000 0.275 107 K C -2.636 174.045 176.600 0.136 0.000 1.018 107 K CA -1.324 55.024 56.287 0.101 0.000 0.962 107 K CB 0.976 33.536 32.500 0.101 0.000 0.953 107 K HN 0.094 nan 8.250 nan 0.000 0.475 108 P HA 0.164 nan 4.420 nan 0.000 0.279 108 P C -1.513 175.905 177.300 0.198 0.000 1.239 108 P CA -0.190 62.995 63.100 0.142 0.000 0.789 108 P CB 0.331 32.088 31.700 0.095 0.000 0.933 109 F N 4.590 124.562 119.950 0.038 0.000 2.581 109 F HA 0.687 5.214 4.527 0.000 0.000 0.311 109 F C -1.332 174.478 175.800 0.016 0.000 1.113 109 F CA -0.870 57.145 58.000 0.023 0.000 0.935 109 F CB 1.248 40.268 39.000 0.033 0.000 1.232 109 F HN 0.266 nan 8.300 nan 0.000 0.445 110 I N 2.475 122.648 120.570 -0.663 0.000 3.006 110 I HA 1.019 5.189 4.170 -0.000 0.000 0.306 110 I C -1.688 174.006 176.117 -0.705 0.000 1.250 110 I CA -0.961 60.087 61.300 -0.419 0.000 0.996 110 I CB 2.040 39.903 38.000 -0.228 0.000 1.261 110 I HN 0.882 nan 8.210 nan 0.000 0.442 111 A N 2.213 124.802 122.820 -0.384 0.000 2.597 111 A HA 0.906 5.226 4.320 -0.000 0.000 0.292 111 A C -0.899 176.357 177.584 -0.546 0.000 1.057 111 A CA -0.112 51.644 52.037 -0.468 0.000 0.674 111 A CB 1.254 20.002 19.000 -0.421 0.000 1.278 111 A HN 1.410 nan 8.150 nan 0.000 0.416 112 G N -0.582 107.804 108.800 -0.690 0.000 2.605 112 G HA2 0.826 4.786 3.960 -0.000 0.000 0.296 112 G HA3 0.826 4.786 3.960 -0.000 0.000 0.296 112 G C -1.260 173.126 174.900 -0.856 0.000 1.304 112 G CA -0.645 44.065 45.100 -0.649 0.000 0.941 112 G HN 0.769 nan 8.290 nan 0.000 0.475 113 F N -0.093 119.874 119.950 0.028 0.000 2.599 113 F HA 0.435 4.962 4.527 -0.000 0.000 0.311 113 F C -0.136 175.697 175.800 0.055 0.000 1.076 113 F CA -1.199 56.824 58.000 0.038 0.000 0.937 113 F CB 2.071 41.092 39.000 0.036 0.000 1.282 113 F HN 0.562 nan 8.300 nan 0.000 0.460 114 D N 1.070 121.619 120.400 0.248 0.000 2.433 114 D HA 0.134 4.774 4.640 -0.000 0.000 0.255 114 D C 1.191 177.594 176.300 0.173 0.000 1.226 114 D CA -0.648 53.458 54.000 0.177 0.000 1.015 114 D CB 0.496 41.373 40.800 0.128 0.000 1.091 114 D HN 0.718 nan 8.370 nan 0.000 0.527 115 L N -1.758 119.545 121.223 0.133 0.000 2.450 115 L HA 0.035 4.375 4.340 -0.000 0.000 0.224 115 L C 1.389 178.274 176.870 0.024 0.000 1.149 115 L CA 1.098 55.996 54.840 0.097 0.000 0.816 115 L CB -0.859 41.266 42.059 0.109 0.000 0.932 115 L HN 0.535 nan 8.230 nan 0.000 0.449 116 I N -3.928 116.654 120.570 0.020 0.000 4.009 116 I HA 0.613 4.783 4.170 -0.000 0.000 0.331 116 I C 1.070 177.223 176.117 0.061 0.000 1.462 116 I CA 0.185 61.451 61.300 -0.057 0.000 1.117 116 I CB 0.530 38.428 38.000 -0.171 0.000 1.091 116 I HN 0.190 nan 8.210 nan 0.000 0.410 117 G N 1.201 110.077 108.800 0.127 0.000 2.201 117 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.212 117 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.212 117 G C 0.437 175.480 174.900 0.239 0.000 0.994 117 G CA -0.102 45.112 45.100 0.189 0.000 0.644 117 G HN 0.573 nan 8.290 nan 0.000 0.508 118 C N 1.906 121.326 119.300 0.199 0.000 2.538 118 C HA 0.479 4.939 4.460 -0.000 0.000 0.408 118 C C 1.133 176.228 174.990 0.174 0.000 1.421 118 C CA -0.164 58.946 59.018 0.152 0.000 1.642 118 C CB -1.120 26.684 27.740 0.107 0.000 2.553 118 C HN 0.366 nan 8.230 nan 0.000 0.604 119 I N 5.609 126.250 120.570 0.118 0.000 2.321 119 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 119 I C -0.363 175.715 176.117 -0.064 0.000 0.998 119 I CA 0.172 61.498 61.300 0.044 0.000 1.227 119 I CB 1.174 39.232 38.000 0.096 0.000 1.368 119 I HN 0.679 nan 8.210 nan 0.000 0.466 120 D N 7.085 127.374 120.400 -0.185 0.000 2.453 120 D HA 0.203 4.843 4.640 -0.000 0.000 0.238 120 D C -0.503 175.647 176.300 -0.250 0.000 1.088 120 D CA -0.289 53.610 54.000 -0.169 0.000 0.854 120 D CB 1.039 41.755 40.800 -0.138 0.000 1.076 120 D HN 0.505 nan 8.370 nan 0.000 0.533 121 E N 2.410 122.489 120.200 -0.203 0.000 2.232 121 E HA 0.347 4.697 4.350 -0.000 0.000 0.265 121 E C 0.152 176.594 176.600 -0.264 0.000 1.001 121 E CA -0.530 55.706 56.400 -0.274 0.000 0.870 121 E CB 1.137 30.741 29.700 -0.160 0.000 1.175 121 E HN 0.386 nan 8.360 nan 0.000 0.407 122 K N 0.396 120.656 120.400 -0.234 0.000 2.474 122 K HA 0.130 4.450 4.320 -0.000 0.000 0.202 122 K C 0.629 177.127 176.600 -0.169 0.000 1.248 122 K CA 0.651 56.843 56.287 -0.158 0.000 0.946 122 K CB 0.221 32.672 32.500 -0.081 0.000 1.102 122 K HN 0.402 nan 8.250 nan 0.000 0.541 123 D N 0.840 121.044 120.400 -0.326 0.000 2.454 123 D HA 0.128 4.768 4.640 -0.000 0.000 0.247 123 D C 0.367 176.327 176.300 -0.568 0.000 1.143 123 D CA 0.532 54.211 54.000 -0.535 0.000 0.972 123 D CB -0.244 40.138 40.800 -0.696 0.000 1.070 123 D HN 0.277 nan 8.370 nan 0.000 0.433 124 F N -1.890 117.796 119.950 -0.440 0.000 2.685 124 F HA 0.686 5.213 4.527 0.000 0.000 0.315 124 F C -1.364 174.276 175.800 -0.266 0.000 1.126 124 F CA -1.608 56.181 58.000 -0.352 0.000 0.950 124 F CB 1.494 40.267 39.000 -0.379 0.000 1.360 124 F HN -0.177 nan 8.300 nan 0.000 0.469 125 I N 2.786 123.329 120.570 -0.046 0.000 2.619 125 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 125 I C -0.780 175.262 176.117 -0.125 0.000 1.100 125 I CA -0.811 60.408 61.300 -0.135 0.000 1.043 125 I CB 2.030 39.926 38.000 -0.172 0.000 1.239 125 I HN 0.781 nan 8.210 nan 0.000 0.420 126 V N 2.397 122.150 119.914 -0.267 0.000 2.960 126 V HA 0.994 5.114 4.120 -0.000 0.000 0.315 126 V C -0.413 175.566 176.094 -0.192 0.000 1.087 126 V CA -0.611 61.507 62.300 -0.304 0.000 0.982 126 V CB 2.001 33.451 31.823 -0.621 0.000 1.039 126 V HN 0.882 nan 8.190 nan 0.000 0.437 127 S N 0.677 116.313 115.700 -0.107 0.000 2.565 127 S HA 0.841 5.311 4.470 -0.000 0.000 0.274 127 S C -0.368 174.239 174.600 0.011 0.000 1.144 127 S CA 0.824 59.012 58.200 -0.019 0.000 0.849 127 S CB 1.036 64.253 63.200 0.028 0.000 1.103 127 S HN 3.092 nan 8.310 nan 0.000 0.455 128 G N 1.512 110.339 108.800 0.045 0.000 2.373 128 G HA2 0.060 4.020 3.960 -0.000 0.000 0.634 128 G HA3 0.060 4.020 3.960 -0.000 0.000 0.634 128 G C 0.586 175.512 174.900 0.044 0.000 1.267 128 G CA 0.754 45.884 45.100 0.051 0.000 1.008 128 G HN 1.845 nan 8.290 nan 0.000 0.497 129 T N -1.819 112.757 114.554 0.036 0.000 2.915 129 T HA 0.275 4.625 4.350 -0.000 0.000 0.269 129 T C 1.952 176.666 174.700 0.023 0.000 1.071 129 T CA 2.164 64.280 62.100 0.025 0.000 1.132 129 T CB -0.026 68.848 68.868 0.010 0.000 0.878 129 T HN 2.043 nan 8.240 nan 0.000 0.479 130 A N 1.655 124.485 122.820 0.017 0.000 2.684 130 A HA 0.530 4.850 4.320 -0.000 0.000 0.288 130 A C 2.136 179.729 177.584 0.016 0.000 1.337 130 A CA 0.269 52.313 52.037 0.013 0.000 0.946 130 A CB -0.613 18.387 19.000 0.000 0.000 1.093 130 A HN 0.557 nan 8.150 nan 0.000 0.543 131 S N 0.286 116.006 115.700 0.034 0.000 2.370 131 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 131 S C 1.272 175.950 174.600 0.131 0.000 1.033 131 S CA 1.637 59.858 58.200 0.036 0.000 1.011 131 S CB -0.393 62.854 63.200 0.078 0.000 0.852 131 S HN 0.522 nan 8.310 nan 0.000 0.457 132 D N 1.868 122.364 120.400 0.160 0.000 2.092 132 D HA -0.095 4.545 4.640 -0.000 0.000 0.193 132 D C 2.294 178.676 176.300 0.137 0.000 0.994 132 D CA 1.583 55.695 54.000 0.187 0.000 0.828 132 D CB -0.612 40.251 40.800 0.103 0.000 0.963 132 D HN 0.466 nan 8.370 nan 0.000 0.450 133 Q N 0.174 120.014 119.800 0.066 0.000 2.030 133 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 133 Q C 2.463 178.467 176.000 0.006 0.000 0.986 133 Q CA 0.881 56.701 55.803 0.029 0.000 0.843 133 Q CB -0.416 28.326 28.738 0.007 0.000 0.904 133 Q HN 0.296 nan 8.270 nan 0.000 0.420 134 L N -0.970 120.236 121.223 -0.029 0.000 2.042 134 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 134 L C 2.094 178.880 176.870 -0.139 0.000 1.076 134 L CA 1.011 55.782 54.840 -0.115 0.000 0.749 134 L CB -0.403 41.553 42.059 -0.171 0.000 0.893 134 L HN 0.206 nan 8.230 nan 0.000 0.432 135 F N 0.345 120.256 119.950 -0.064 0.000 2.202 135 F HA -0.158 4.369 4.527 -0.000 0.000 0.301 135 F C 2.361 178.092 175.800 -0.115 0.000 1.082 135 F CA 1.394 59.361 58.000 -0.055 0.000 1.313 135 F CB -1.069 37.953 39.000 0.037 0.000 1.024 135 F HN 0.024 nan 8.300 nan 0.000 0.495 136 G N -0.738 108.128 108.800 0.111 0.000 2.404 136 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 136 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 136 G C 1.671 176.548 174.900 -0.038 0.000 1.174 136 G CA 0.729 45.850 45.100 0.035 0.000 0.780 136 G HN 0.059 nan 8.290 nan 0.000 0.537 137 M N 0.684 120.237 119.600 -0.078 0.000 2.066 137 M HA -0.040 4.440 4.480 -0.000 0.000 0.259 137 M C 2.854 179.042 176.300 -0.188 0.000 1.074 137 M CA 0.796 56.029 55.300 -0.112 0.000 1.114 137 M CB -1.729 30.800 32.600 -0.118 0.000 1.306 137 M HN 0.275 nan 8.290 nan 0.000 0.411 138 C N 0.298 119.379 119.300 -0.364 0.000 2.388 138 C HA -0.186 4.274 4.460 -0.000 0.000 0.277 138 C C 2.691 177.346 174.990 -0.558 0.000 1.210 138 C CA 1.376 59.982 59.018 -0.687 0.000 1.743 138 C CB -1.199 25.586 27.740 -1.591 0.000 2.047 138 C HN 0.579 nan 8.230 nan 0.000 0.458 139 E N 1.077 121.016 120.200 -0.435 0.000 2.147 139 E HA -0.162 4.188 4.350 -0.000 0.000 0.199 139 E C 2.156 178.776 176.600 0.033 0.000 1.005 139 E CA 1.996 58.379 56.400 -0.030 0.000 0.810 139 E CB -0.091 29.674 29.700 0.108 0.000 0.736 139 E HN 0.671 nan 8.360 nan 0.000 0.460 140 S N -0.785 114.905 115.700 -0.017 0.000 2.384 140 S HA 0.103 4.573 4.470 -0.000 0.000 0.217 140 S C 1.928 176.535 174.600 0.011 0.000 1.041 140 S CA 0.449 58.655 58.200 0.009 0.000 0.948 140 S CB -0.246 62.950 63.200 -0.006 0.000 0.872 140 S HN 0.198 nan 8.310 nan 0.000 0.512 141 L N 0.239 121.452 121.223 -0.018 0.000 2.079 141 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 141 L C 1.085 177.965 176.870 0.017 0.000 1.081 141 L CA 0.896 55.727 54.840 -0.015 0.000 0.752 141 L CB -0.484 41.550 42.059 -0.041 0.000 0.896 141 L HN 0.321 nan 8.230 nan 0.000 0.433 142 Y N 2.174 122.433 120.300 -0.068 0.000 2.597 142 Y HA 0.050 4.600 4.550 -0.000 0.000 0.336 142 Y C 0.473 176.396 175.900 0.038 0.000 1.216 142 Y CA -0.380 57.718 58.100 -0.005 0.000 1.463 142 Y CB 0.383 38.868 38.460 0.042 0.000 1.303 142 Y HN 0.178 nan 8.280 nan 0.000 0.576 143 E N 6.010 125.709 120.200 -0.835 0.000 2.335 143 E HA 0.455 4.805 4.350 -0.000 0.000 0.280 143 E C -3.155 172.999 176.600 -0.743 0.000 0.918 143 E CA -2.492 53.602 56.400 -0.510 0.000 0.765 143 E CB 1.779 31.341 29.700 -0.230 0.000 1.218 143 E HN 0.257 nan 8.360 nan 0.000 0.425 144 P HA 0.010 nan 4.420 nan 0.000 0.267 144 P C -0.771 176.471 177.300 -0.098 0.000 1.201 144 P CA 0.321 63.363 63.100 -0.096 0.000 0.775 144 P CB 0.149 31.869 31.700 0.033 0.000 0.854 145 N N -0.926 117.761 118.700 -0.022 0.000 2.727 145 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 145 N C -0.700 174.792 175.510 -0.030 0.000 1.048 145 N CA -0.220 52.825 53.050 -0.009 0.000 0.714 145 N CB -1.517 36.971 38.487 0.001 0.000 0.959 145 N HN 0.312 nan 8.380 nan 0.000 0.544 146 L N 0.475 121.665 121.223 -0.054 0.000 2.417 146 L HA 0.175 4.515 4.340 -0.000 0.000 0.268 146 L C 1.177 178.045 176.870 -0.004 0.000 1.158 146 L CA -0.123 54.690 54.840 -0.046 0.000 0.819 146 L CB 0.428 42.444 42.059 -0.072 0.000 1.112 146 L HN 0.117 nan 8.230 nan 0.000 0.458 147 E N 2.593 122.794 120.200 0.001 0.000 2.373 147 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 147 E C -1.627 174.990 176.600 0.028 0.000 1.073 147 E CA -1.751 54.657 56.400 0.013 0.000 0.894 147 E CB 0.584 30.289 29.700 0.008 0.000 1.008 147 E HN 0.316 nan 8.360 nan 0.000 0.420 148 P HA -0.234 nan 4.420 nan 0.000 0.219 148 P C 0.788 178.125 177.300 0.062 0.000 1.161 148 P CA 1.707 64.831 63.100 0.040 0.000 0.909 148 P CB 0.304 32.012 31.700 0.014 0.000 0.793 149 E N -0.947 119.274 120.200 0.035 0.000 2.085 149 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 149 E C 1.778 178.441 176.600 0.104 0.000 0.994 149 E CA 1.419 57.846 56.400 0.045 0.000 0.801 149 E CB -0.725 28.982 29.700 0.010 0.000 0.743 149 E HN 0.330 nan 8.360 nan 0.000 0.453 150 D N -0.157 120.283 120.400 0.066 0.000 2.103 150 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 150 D C 1.994 178.329 176.300 0.059 0.000 0.978 150 D CA 0.460 54.491 54.000 0.052 0.000 0.829 150 D CB -0.357 40.449 40.800 0.010 0.000 0.981 150 D HN 0.073 nan 8.370 nan 0.000 0.464 151 L N 0.527 121.787 121.223 0.061 0.000 2.043 151 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 151 L C 2.152 179.069 176.870 0.080 0.000 1.075 151 L CA 1.430 56.307 54.840 0.061 0.000 0.752 151 L CB -0.721 41.386 42.059 0.079 0.000 0.891 151 L HN -0.038 nan 8.230 nan 0.000 0.432 152 F N 0.423 120.364 119.950 -0.014 0.000 2.120 152 F HA -0.229 4.298 4.527 -0.000 0.000 0.300 152 F C 2.271 178.058 175.800 -0.022 0.000 1.095 152 F CA 1.956 59.943 58.000 -0.022 0.000 1.249 152 F CB -0.273 38.710 39.000 -0.028 0.000 0.995 152 F HN 0.189 nan 8.300 nan 0.000 0.480 153 E N 0.186 120.348 120.200 -0.064 0.000 2.017 153 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 153 E C 2.284 178.765 176.600 -0.199 0.000 0.997 153 E CA 1.989 58.291 56.400 -0.163 0.000 0.804 153 E CB -1.218 28.472 29.700 -0.017 0.000 0.757 153 E HN 0.374 nan 8.360 nan 0.000 0.448 154 T N 2.506 116.998 114.554 -0.104 0.000 2.570 154 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 154 T C 2.094 176.729 174.700 -0.107 0.000 1.071 154 T CA 1.701 63.752 62.100 -0.081 0.000 1.172 154 T CB -0.584 68.265 68.868 -0.032 0.000 0.864 154 T HN 0.174 nan 8.240 nan 0.000 0.421 155 I N 0.582 121.090 120.570 -0.103 0.000 2.194 155 I HA -0.241 3.929 4.170 -0.000 0.000 0.246 155 I C 2.424 178.425 176.117 -0.194 0.000 1.093 155 I CA 1.361 62.592 61.300 -0.116 0.000 1.355 155 I CB -0.122 37.831 38.000 -0.078 0.000 1.046 155 I HN 0.163 nan 8.210 nan 0.000 0.413 156 S N 0.307 115.806 115.700 -0.335 0.000 2.356 156 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 156 S C 1.874 176.342 174.600 -0.220 0.000 1.032 156 S CA 1.165 59.145 58.200 -0.367 0.000 1.005 156 S CB -0.292 62.512 63.200 -0.660 0.000 0.867 156 S HN 0.497 nan 8.310 nan 0.000 0.449 157 Q N 1.008 120.694 119.800 -0.190 0.000 2.084 157 Q HA 0.020 4.360 4.340 -0.000 0.000 0.202 157 Q C 2.525 178.462 176.000 -0.105 0.000 0.978 157 Q CA 1.448 57.177 55.803 -0.123 0.000 0.844 157 Q CB -0.842 27.835 28.738 -0.100 0.000 0.898 157 Q HN 0.553 nan 8.270 nan 0.000 0.426 158 A N 0.976 123.726 122.820 -0.115 0.000 1.851 158 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 158 A C 2.212 179.735 177.584 -0.102 0.000 1.195 158 A CA 1.609 53.579 52.037 -0.112 0.000 0.622 158 A CB -0.937 17.984 19.000 -0.132 0.000 0.831 158 A HN 0.340 nan 8.150 nan 0.000 0.444 159 L N -1.033 120.126 121.223 -0.106 0.000 1.955 159 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 159 L C 2.318 179.150 176.870 -0.064 0.000 1.072 159 L CA 1.761 56.550 54.840 -0.084 0.000 0.755 159 L CB -0.467 41.539 42.059 -0.087 0.000 0.888 159 L HN 0.300 nan 8.230 nan 0.000 0.432 160 L N 0.416 121.597 121.223 -0.071 0.000 2.010 160 L HA -0.327 4.013 4.340 -0.000 0.000 0.219 160 L C 2.460 179.310 176.870 -0.033 0.000 1.077 160 L CA 1.941 56.752 54.840 -0.047 0.000 0.773 160 L CB -1.616 40.408 42.059 -0.058 0.000 0.892 160 L HN 0.479 nan 8.230 nan 0.000 0.436 161 N N -0.791 117.883 118.700 -0.043 0.000 2.142 161 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 161 N C 1.752 177.246 175.510 -0.026 0.000 1.023 161 N CA 1.440 54.471 53.050 -0.032 0.000 0.852 161 N CB -0.171 38.294 38.487 -0.037 0.000 0.998 161 N HN 0.400 nan 8.380 nan 0.000 0.424 162 A N 1.185 123.984 122.820 -0.036 0.000 1.933 162 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 162 A C 2.374 179.948 177.584 -0.016 0.000 1.175 162 A CA 1.721 53.741 52.037 -0.029 0.000 0.628 162 A CB -0.601 18.373 19.000 -0.043 0.000 0.814 162 A HN 0.319 nan 8.150 nan 0.000 0.444 163 A N 0.001 122.813 122.820 -0.014 0.000 1.930 163 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 163 A C 1.657 179.245 177.584 0.006 0.000 1.175 163 A CA 1.714 53.751 52.037 0.000 0.000 0.627 163 A CB -0.496 18.511 19.000 0.011 0.000 0.815 163 A HN 0.430 nan 8.150 nan 0.000 0.443 164 D N -0.651 119.752 120.400 0.006 0.000 2.310 164 D HA -0.061 4.579 4.640 -0.000 0.000 0.212 164 D C 1.363 177.666 176.300 0.005 0.000 0.965 164 D CA 0.607 54.613 54.000 0.011 0.000 0.879 164 D CB -0.100 40.706 40.800 0.010 0.000 0.921 164 D HN 0.168 nan 8.370 nan 0.000 0.510 165 R N 0.852 121.352 120.500 -0.000 0.000 2.466 165 R HA 0.114 4.454 4.340 -0.000 0.000 0.279 165 R C -0.442 175.856 176.300 -0.003 0.000 0.976 165 R CA -0.070 56.029 56.100 -0.001 0.000 1.081 165 R CB 0.192 30.491 30.300 -0.001 0.000 1.215 165 R HN 0.069 nan 8.270 nan 0.000 0.546 166 D N -1.185 119.212 120.400 -0.006 0.000 2.863 166 D HA 0.298 4.938 4.640 -0.000 0.000 0.245 166 D C 0.481 176.767 176.300 -0.024 0.000 1.211 166 D CA -0.399 53.594 54.000 -0.012 0.000 0.888 166 D CB 1.785 42.580 40.800 -0.008 0.000 1.483 166 D HN -0.051 nan 8.370 nan 0.000 0.533 167 A N 3.651 126.451 122.820 -0.034 0.000 1.930 167 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 167 A C 1.953 179.483 177.584 -0.089 0.000 1.175 167 A CA 0.886 52.890 52.037 -0.055 0.000 0.627 167 A CB -0.423 18.545 19.000 -0.053 0.000 0.815 167 A HN 0.678 nan 8.150 nan 0.000 0.443 168 L N -0.266 120.911 121.223 -0.077 0.000 2.554 168 L HA 0.051 4.391 4.340 -0.000 0.000 0.226 168 L C 0.636 177.451 176.870 -0.091 0.000 1.137 168 L CA -0.043 54.737 54.840 -0.099 0.000 0.863 168 L CB -0.197 41.819 42.059 -0.072 0.000 0.985 168 L HN 0.226 nan 8.230 nan 0.000 0.451 169 S N -1.356 114.311 115.700 -0.054 0.000 2.768 169 S HA 0.821 5.291 4.470 -0.000 0.000 0.300 169 S C 0.446 175.052 174.600 0.009 0.000 1.122 169 S CA 0.019 58.211 58.200 -0.014 0.000 0.995 169 S CB 1.965 65.168 63.200 0.006 0.000 1.195 169 S HN 0.405 nan 8.310 nan 0.000 0.547 170 G N -0.022 108.821 108.800 0.072 0.000 2.475 170 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.223 170 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.223 170 G C -0.797 174.282 174.900 0.298 0.000 1.201 170 G CA 0.052 45.237 45.100 0.141 0.000 0.962 170 G HN 0.988 nan 8.290 nan 0.000 0.586 171 W N -0.158 121.156 121.300 0.023 0.000 3.834 171 W HA 0.236 4.896 4.660 -0.000 0.000 0.320 171 W C 1.246 177.791 176.519 0.044 0.000 1.201 171 W CA 2.455 59.820 57.345 0.033 0.000 0.701 171 W CB -1.485 27.998 29.460 0.038 0.000 2.264 171 W HN 2.701 nan 8.180 nan 0.000 1.413 172 G N -1.063 107.839 108.800 0.169 0.000 2.402 172 G HA2 0.592 4.552 3.960 -0.000 0.000 0.666 172 G HA3 0.592 4.552 3.960 -0.000 0.000 0.666 172 G C -1.013 173.930 174.900 0.072 0.000 1.402 172 G CA -0.306 44.855 45.100 0.101 0.000 0.920 172 G HN 1.354 nan 8.290 nan 0.000 0.651 173 A N -0.652 122.181 122.820 0.021 0.000 2.587 173 A HA 1.043 5.363 4.320 -0.000 0.000 0.293 173 A C -1.072 176.415 177.584 -0.161 0.000 1.087 173 A CA -0.149 51.861 52.037 -0.044 0.000 0.692 173 A CB 2.195 21.175 19.000 -0.032 0.000 1.291 173 A HN 2.311 nan 8.150 nan 0.000 0.407 174 V N 1.129 120.903 119.914 -0.233 0.000 2.808 174 V HA 0.696 4.816 4.120 -0.000 0.000 0.308 174 V C -1.412 174.535 176.094 -0.245 0.000 1.099 174 V CA -0.376 61.671 62.300 -0.421 0.000 0.920 174 V CB 2.064 33.481 31.823 -0.676 0.000 1.014 174 V HN 0.999 nan 8.190 nan 0.000 0.425 175 V N 6.534 126.315 119.914 -0.222 0.000 2.656 175 V HA 0.543 4.663 4.120 -0.000 0.000 0.307 175 V C -1.384 174.614 176.094 -0.161 0.000 1.051 175 V CA -0.719 61.537 62.300 -0.074 0.000 0.893 175 V CB 1.947 33.824 31.823 0.090 0.000 0.999 175 V HN 0.811 nan 8.190 nan 0.000 0.426 176 Y N 4.176 124.410 120.300 -0.109 0.000 2.334 176 Y HA 0.565 5.115 4.550 -0.000 0.000 0.336 176 Y C 0.108 175.904 175.900 -0.173 0.000 0.960 176 Y CA -0.772 57.204 58.100 -0.207 0.000 1.164 176 Y CB 1.508 39.703 38.460 -0.443 0.000 1.155 176 Y HN 0.373 nan 8.280 nan 0.000 0.478 177 I N 5.919 126.491 120.570 0.003 0.000 2.321 177 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 177 I C -0.224 175.866 176.117 -0.044 0.000 0.998 177 I CA -0.645 60.655 61.300 0.001 0.000 1.227 177 I CB 0.989 38.991 38.000 0.003 0.000 1.368 177 I HN 0.542 nan 8.210 nan 0.000 0.466 178 I N 6.877 127.415 120.570 -0.053 0.000 2.406 178 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 178 I C 0.094 176.221 176.117 0.016 0.000 0.999 178 I CA -0.457 60.815 61.300 -0.045 0.000 1.124 178 I CB 1.577 39.516 38.000 -0.102 0.000 1.289 178 I HN 0.520 nan 8.210 nan 0.000 0.441 182 D N 2.267 122.689 120.400 0.038 0.000 2.077 182 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 182 D C 0.688 177.011 176.300 0.039 0.000 0.983 182 D CA 1.210 55.229 54.000 0.030 0.000 0.841 182 D CB 0.027 40.839 40.800 0.020 0.000 0.992 182 D HN 0.496 nan 8.370 nan 0.000 0.450 183 E N -0.202 120.020 120.200 0.036 0.000 2.339 183 E HA 0.580 4.930 4.350 -0.000 0.000 0.262 183 E C -1.213 175.412 176.600 0.042 0.000 0.934 183 E CA -1.111 55.312 56.400 0.038 0.000 0.802 183 E CB 2.670 32.381 29.700 0.018 0.000 1.275 183 E HN -0.031 nan 8.360 nan 0.000 0.427 184 V N 1.073 121.014 119.914 0.044 0.000 2.686 184 V HA 0.322 4.442 4.120 -0.000 0.000 0.306 184 V C -0.811 175.294 176.094 0.018 0.000 1.065 184 V CA -0.829 61.492 62.300 0.036 0.000 0.894 184 V CB 1.862 33.737 31.823 0.087 0.000 1.004 184 V HN 0.605 nan 8.190 nan 0.000 0.424 185 V N 3.750 123.650 119.914 -0.025 0.000 2.555 185 V HA 0.560 4.680 4.120 -0.000 0.000 0.302 185 V C -0.175 175.844 176.094 -0.126 0.000 1.038 185 V CA -0.933 61.326 62.300 -0.068 0.000 0.887 185 V CB 1.883 33.642 31.823 -0.108 0.000 0.991 185 V HN 0.846 nan 8.190 nan 0.000 0.434 186 K N 4.699 124.997 120.400 -0.169 0.000 2.339 186 K HA 0.593 4.913 4.320 -0.000 0.000 0.264 186 K C -0.675 175.821 176.600 -0.172 0.000 0.986 186 K CA -0.625 55.446 56.287 -0.360 0.000 0.866 186 K CB 0.977 33.227 32.500 -0.417 0.000 1.103 186 K HN 0.707 nan 8.250 nan 0.000 0.441 187 R N 3.141 123.549 120.500 -0.153 0.000 2.562 187 R HA 0.307 4.647 4.340 -0.000 0.000 0.298 187 R C -1.115 175.230 176.300 0.075 0.000 0.961 187 R CA -0.850 55.263 56.100 0.021 0.000 0.881 187 R CB 1.198 31.481 30.300 -0.028 0.000 1.159 187 R HN 0.434 nan 8.270 nan 0.000 0.450 188 Y N 1.854 122.130 120.300 -0.039 0.000 2.352 188 Y HA 0.407 4.957 4.550 -0.000 0.000 0.326 188 Y C 0.385 176.298 175.900 0.021 0.000 1.166 188 Y CA -0.564 57.522 58.100 -0.023 0.000 1.182 188 Y CB 1.078 39.516 38.460 -0.037 0.000 1.216 188 Y HN 0.235 nan 8.280 nan 0.000 0.474 189 L N 2.312 123.615 121.223 0.134 0.000 2.330 189 L HA 0.525 4.865 4.340 -0.000 0.000 0.271 189 L C -0.276 176.640 176.870 0.077 0.000 1.013 189 L CA -1.256 53.640 54.840 0.093 0.000 0.816 189 L CB 1.791 43.867 42.059 0.028 0.000 1.287 189 L HN 0.443 nan 8.230 nan 0.000 0.435 190 K N 3.558 123.991 120.400 0.056 0.000 2.227 190 K HA 0.658 4.978 4.320 -0.000 0.000 0.280 190 K C -0.860 175.756 176.600 0.027 0.000 1.041 190 K CA -0.355 55.954 56.287 0.037 0.000 0.905 190 K CB 0.975 33.492 32.500 0.028 0.000 1.068 190 K HN 0.681 nan 8.250 nan 0.000 0.470 191 M N 1.190 120.806 119.600 0.026 0.000 2.773 191 M HA 0.429 4.909 4.480 -0.000 0.000 0.270 191 M C -1.235 175.087 176.300 0.037 0.000 1.238 191 M CA -1.092 54.225 55.300 0.029 0.000 0.832 191 M CB 1.451 34.071 32.600 0.034 0.000 1.672 191 M HN 0.307 nan 8.290 nan 0.000 0.480 192 R N 1.581 122.108 120.500 0.044 0.000 2.523 192 R HA 0.018 4.358 4.340 -0.000 0.000 0.281 192 R C -0.231 176.125 176.300 0.093 0.000 0.969 192 R CA 0.142 56.277 56.100 0.058 0.000 1.093 192 R CB 0.165 30.501 30.300 0.060 0.000 0.917 192 R HN 0.548 nan 8.270 nan 0.000 0.408 193 Q N 2.655 122.503 119.800 0.081 0.000 2.237 193 Q HA 0.037 4.377 4.340 -0.000 0.000 0.252 193 Q C -0.411 175.739 176.000 0.250 0.000 0.877 193 Q CA 0.190 56.052 55.803 0.098 0.000 1.011 193 Q CB 0.202 28.909 28.738 -0.052 0.000 1.118 193 Q HN 0.605 nan 8.270 nan 0.000 0.458 194 D N 0.000 120.550 120.400 0.251 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.137 54.000 0.229 0.000 0.868 194 D CB 0.000 40.873 40.800 0.122 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683