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 3aoi_1_B DATA FIRST_RESID 7 DATA SEQUENCE KAPVFTVRTQ GREYGEFVLE PLERGFGVTL GNPLRRILLS SIPGTAVTSV DATA SEQUENCE YIEDVLHEFS TIPGVKEDVV EIILNLKELV VRFLNPSLQT VTLLLKAEGP DATA SEQUENCE KEVKARDFLP VADVEIMNPD LHIATLEEGG RLNMEVRVDR GVGYVPAEKH DATA SEQUENCE GIKDRINAIP VDAVFSPVRR VAFQVEDTRL GQRTDLDKLT LRIWTDGSVT DATA SEQUENCE PLEALNQAVE ILREHLTYFS NPQ 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.590 176.600 -0.017 0.000 0.988 7 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 7 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 8 A N 1.433 124.246 122.820 -0.012 0.000 2.531 8 A HA 0.267 4.587 4.320 -0.000 0.000 0.236 8 A C -2.240 175.347 177.584 0.005 0.000 1.062 8 A CA -0.375 51.656 52.037 -0.010 0.000 0.760 8 A CB -0.767 18.232 19.000 -0.003 0.000 0.995 8 A HN 0.253 nan 8.150 nan 0.000 0.501 9 P HA 0.213 nan 4.420 nan 0.000 0.269 9 P C -0.646 176.704 177.300 0.083 0.000 1.263 9 P CA -0.071 63.052 63.100 0.038 0.000 0.813 9 P CB 0.527 32.242 31.700 0.026 0.000 0.868 10 V N 5.734 125.696 119.914 0.080 0.000 2.425 10 V HA -0.028 4.092 4.120 -0.000 0.000 0.276 10 V C 0.400 176.589 176.094 0.159 0.000 1.017 10 V CA 0.180 62.533 62.300 0.089 0.000 1.062 10 V CB -0.853 30.996 31.823 0.043 0.000 0.997 10 V HN 0.393 nan 8.190 nan 0.000 0.476 11 F N 6.670 126.629 119.950 0.016 0.000 2.334 11 F HA 0.429 4.955 4.527 -0.000 0.000 0.365 11 F C 0.847 176.675 175.800 0.046 0.000 1.124 11 F CA -0.961 57.059 58.000 0.033 0.000 1.166 11 F CB 0.422 39.435 39.000 0.021 0.000 1.355 11 F HN 0.597 nan 8.300 nan 0.000 0.532 12 T N 2.880 117.212 114.554 -0.371 0.000 2.909 12 T HA 0.724 5.074 4.350 -0.000 0.000 0.289 12 T C -0.587 173.794 174.700 -0.531 0.000 1.005 12 T CA -0.623 61.259 62.100 -0.363 0.000 1.084 12 T CB 1.519 70.283 68.868 -0.173 0.000 0.975 12 T HN 0.263 nan 8.240 nan 0.000 0.509 13 V N 3.385 123.071 119.914 -0.380 0.000 2.709 13 V HA 0.612 4.731 4.120 -0.000 0.000 0.308 13 V C -0.125 175.815 176.094 -0.256 0.000 1.062 13 V CA -1.044 61.082 62.300 -0.289 0.000 0.901 13 V CB 1.918 33.652 31.823 -0.148 0.000 1.003 13 V HN 0.922 nan 8.190 nan 0.000 0.425 14 R N 1.833 122.116 120.500 -0.360 0.000 2.545 14 R HA 0.530 4.869 4.340 -0.000 0.000 0.289 14 R C -0.872 175.177 176.300 -0.418 0.000 1.327 14 R CA -0.318 55.579 56.100 -0.338 0.000 1.040 14 R CB 1.952 32.045 30.300 -0.345 0.000 1.176 14 R HN 0.717 nan 8.270 nan 0.000 0.518 15 T N 2.056 116.449 114.554 -0.268 0.000 2.812 15 T HA 0.289 4.639 4.350 -0.000 0.000 0.282 15 T C -0.962 173.654 174.700 -0.139 0.000 0.990 15 T CA -0.587 61.384 62.100 -0.215 0.000 0.960 15 T CB 1.007 69.830 68.868 -0.074 0.000 0.948 15 T HN 0.270 nan 8.240 nan 0.000 0.438 16 Q N 3.161 122.887 119.800 -0.124 0.000 2.363 16 Q HA 0.567 4.906 4.340 -0.000 0.000 0.265 16 Q C 0.638 176.646 176.000 0.012 0.000 1.032 16 Q CA -0.205 55.567 55.803 -0.053 0.000 0.746 16 Q CB 1.150 29.854 28.738 -0.058 0.000 1.237 16 Q HN 1.212 nan 8.270 nan 0.000 0.475 17 G N 2.689 111.500 108.800 0.019 0.000 2.593 17 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.237 17 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.237 17 G C 0.094 175.024 174.900 0.049 0.000 1.312 17 G CA -0.051 45.073 45.100 0.040 0.000 0.896 17 G HN 0.617 nan 8.290 nan 0.000 0.574 18 R N 0.016 120.553 120.500 0.062 0.000 2.437 18 R HA 0.351 4.691 4.340 -0.000 0.000 0.257 18 R C 1.413 177.767 176.300 0.090 0.000 0.927 18 R CA 0.631 56.772 56.100 0.068 0.000 1.078 18 R CB 0.699 31.031 30.300 0.054 0.000 1.161 18 R HN 0.442 nan 8.270 nan 0.000 0.529 19 E N 0.694 120.960 120.200 0.109 0.000 2.079 19 E HA 0.100 4.450 4.350 -0.000 0.000 0.191 19 E C -0.282 176.410 176.600 0.153 0.000 0.961 19 E CA 0.702 57.189 56.400 0.146 0.000 0.823 19 E CB 0.222 30.024 29.700 0.169 0.000 0.789 19 E HN 0.215 nan 8.360 nan 0.000 0.459 20 Y N -0.409 119.867 120.300 -0.039 0.000 2.361 20 Y HA 0.559 5.109 4.550 -0.001 0.000 0.332 20 Y C -0.292 175.450 175.900 -0.264 0.000 1.101 20 Y CA -0.790 57.166 58.100 -0.240 0.000 1.137 20 Y CB 1.508 39.867 38.460 -0.169 0.000 1.207 20 Y HN 0.032 nan 8.280 nan 0.000 0.463 21 G N 5.665 114.473 108.800 0.013 0.000 2.513 21 G HA2 0.185 4.145 3.960 -0.000 0.000 0.282 21 G HA3 0.185 4.145 3.960 -0.000 0.000 0.282 21 G C -1.788 172.498 174.900 -1.022 0.000 1.397 21 G CA -0.652 44.153 45.100 -0.492 0.000 1.291 21 G HN 0.532 nan 8.290 nan 0.000 0.596 22 E N 1.258 120.767 120.200 -1.153 0.000 2.249 22 E HA 0.507 4.856 4.350 -0.000 0.000 0.280 22 E C -1.074 174.811 176.600 -1.192 0.000 1.016 22 E CA -0.194 55.661 56.400 -0.909 0.000 0.830 22 E CB 1.939 31.269 29.700 -0.617 0.000 1.081 22 E HN 0.299 nan 8.360 nan 0.000 0.395 23 F N 0.962 120.880 119.950 -0.053 0.000 2.579 23 F HA 0.252 4.779 4.527 -0.000 0.000 0.325 23 F C -0.144 175.685 175.800 0.049 0.000 1.162 23 F CA -0.867 57.129 58.000 -0.008 0.000 0.946 23 F CB 1.257 40.378 39.000 0.203 0.000 1.211 23 F HN 0.016 nan 8.300 nan 0.000 0.447 24 V N 4.530 124.504 119.914 0.100 0.000 2.547 24 V HA 0.640 4.760 4.120 -0.000 0.000 0.299 24 V C -0.707 175.501 176.094 0.191 0.000 1.040 24 V CA -0.835 61.528 62.300 0.106 0.000 0.913 24 V CB 2.194 34.020 31.823 0.006 0.000 0.992 24 V HN 0.645 nan 8.190 nan 0.000 0.449 25 L N 5.039 126.381 121.223 0.198 0.000 2.680 25 L HA 0.639 4.978 4.340 -0.000 0.000 0.260 25 L C -0.782 176.166 176.870 0.131 0.000 0.975 25 L CA 0.052 55.024 54.840 0.220 0.000 0.920 25 L CB 1.078 43.315 42.059 0.296 0.000 1.234 25 L HN 0.846 nan 8.230 nan 0.000 0.429 26 E N 4.234 124.491 120.200 0.094 0.000 2.433 26 E HA 0.688 5.038 4.350 -0.000 0.000 0.278 26 E C -3.198 173.428 176.600 0.044 0.000 0.976 26 E CA -2.120 54.317 56.400 0.062 0.000 0.793 26 E CB 2.105 31.835 29.700 0.051 0.000 1.311 26 E HN 0.241 nan 8.360 nan 0.000 0.460 27 P HA 0.524 nan 4.420 nan 0.000 0.281 27 P C -0.699 176.613 177.300 0.020 0.000 1.281 27 P CA -0.583 62.533 63.100 0.027 0.000 0.811 27 P CB 0.698 32.409 31.700 0.018 0.000 1.154 28 L N -1.384 119.858 121.223 0.032 0.000 2.409 28 L HA 0.490 4.829 4.340 -0.000 0.000 0.255 28 L C 0.414 177.317 176.870 0.055 0.000 1.027 28 L CA -1.105 53.748 54.840 0.022 0.000 0.834 28 L CB 1.425 43.540 42.059 0.093 0.000 1.426 28 L HN 0.265 nan 8.230 nan 0.000 0.411 29 E N 0.611 120.839 120.200 0.045 0.000 2.421 29 E HA 0.087 4.436 4.350 -0.000 0.000 0.253 29 E C -0.204 176.570 176.600 0.289 0.000 1.277 29 E CA -0.534 55.966 56.400 0.165 0.000 0.968 29 E CB 0.602 30.413 29.700 0.186 0.000 1.040 29 E HN 0.394 nan 8.360 nan 0.000 0.512 30 R N 0.123 120.758 120.500 0.225 0.000 2.513 30 R HA -0.038 4.302 4.340 -0.000 0.000 0.333 30 R C 0.554 176.924 176.300 0.116 0.000 0.925 30 R CA 1.025 57.210 56.100 0.142 0.000 1.072 30 R CB -0.729 29.626 30.300 0.092 0.000 0.914 30 R HN 0.735 nan 8.270 nan 0.000 0.408 31 G N 4.101 112.950 108.800 0.081 0.000 2.283 31 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.280 31 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.280 31 G C 0.103 174.984 174.900 -0.031 0.000 1.029 31 G CA 0.375 45.485 45.100 0.017 0.000 0.840 31 G HN 0.708 nan 8.290 nan 0.000 0.505 32 F N 0.221 120.194 119.950 0.039 0.000 2.446 32 F HA 0.235 4.762 4.527 -0.001 0.000 0.292 32 F C 2.707 178.545 175.800 0.063 0.000 1.096 32 F CA 1.346 59.372 58.000 0.043 0.000 1.438 32 F CB -0.154 38.866 39.000 0.034 0.000 1.107 32 F HN 0.234 nan 8.300 nan 0.000 0.546 33 G N 0.084 109.028 108.800 0.241 0.000 2.513 33 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.219 33 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.219 33 G C 1.722 176.748 174.900 0.210 0.000 1.160 33 G CA 1.530 46.749 45.100 0.198 0.000 0.767 33 G HN 0.241 nan 8.290 nan 0.000 0.571 34 V N 0.918 120.928 119.914 0.160 0.000 2.427 34 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 34 V C 3.060 179.244 176.094 0.150 0.000 1.051 34 V CA 2.179 64.597 62.300 0.196 0.000 1.048 34 V CB -0.836 31.053 31.823 0.110 0.000 0.666 34 V HN 0.402 nan 8.190 nan 0.000 0.456 35 T N 0.487 115.079 114.554 0.063 0.000 2.962 35 T HA -0.004 4.345 4.350 -0.000 0.000 0.270 35 T C 1.665 176.410 174.700 0.075 0.000 1.088 35 T CA 1.235 63.344 62.100 0.015 0.000 1.127 35 T CB -0.132 68.654 68.868 -0.137 0.000 0.883 35 T HN 0.345 nan 8.240 nan 0.000 0.493 36 L N 0.173 121.473 121.223 0.129 0.000 2.187 36 L HA 0.299 4.639 4.340 -0.000 0.000 0.197 36 L C 3.034 179.940 176.870 0.060 0.000 1.090 36 L CA 0.782 55.685 54.840 0.105 0.000 0.781 36 L CB -1.391 40.748 42.059 0.133 0.000 0.956 36 L HN 0.239 nan 8.230 nan 0.000 0.463 37 G N 1.105 109.984 108.800 0.132 0.000 2.672 37 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.218 37 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.218 37 G C 1.280 175.969 174.900 -0.352 0.000 1.238 37 G CA 1.739 46.860 45.100 0.036 0.000 0.791 37 G HN 0.452 nan 8.290 nan 0.000 0.606 38 N N 1.681 120.180 118.700 -0.336 0.000 2.037 38 N HA -0.099 4.641 4.740 -0.000 0.000 0.196 38 N C -0.050 175.334 175.510 -0.210 0.000 1.034 38 N CA 2.282 55.115 53.050 -0.361 0.000 0.861 38 N CB -1.049 37.413 38.487 -0.042 0.000 1.039 38 N HN 0.250 nan 8.380 nan 0.000 0.427 39 P HA -0.077 nan 4.420 nan 0.000 0.217 39 P C 1.675 178.918 177.300 -0.095 0.000 1.150 39 P CA 0.842 63.898 63.100 -0.073 0.000 0.832 39 P CB -0.015 31.667 31.700 -0.029 0.000 0.787 40 L N -0.935 120.225 121.223 -0.105 0.000 2.012 40 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 40 L C 2.747 179.548 176.870 -0.115 0.000 1.073 40 L CA 1.589 56.370 54.840 -0.099 0.000 0.748 40 L CB -0.404 41.606 42.059 -0.082 0.000 0.891 40 L HN -0.111 nan 8.230 nan 0.000 0.431 41 R N 0.210 120.598 120.500 -0.187 0.000 2.113 41 R HA -0.244 4.095 4.340 -0.000 0.000 0.231 41 R C 2.359 178.596 176.300 -0.106 0.000 1.129 41 R CA 2.135 58.127 56.100 -0.179 0.000 0.915 41 R CB -0.338 29.759 30.300 -0.339 0.000 0.837 41 R HN 0.267 nan 8.270 nan 0.000 0.430 42 R N -0.040 120.395 120.500 -0.108 0.000 2.153 42 R HA -0.196 4.144 4.340 -0.000 0.000 0.252 42 R C 2.265 178.536 176.300 -0.049 0.000 1.158 42 R CA 1.825 57.887 56.100 -0.062 0.000 0.975 42 R CB -0.453 29.814 30.300 -0.055 0.000 0.871 42 R HN 0.367 nan 8.270 nan 0.000 0.450 43 I N 0.790 121.321 120.570 -0.064 0.000 2.206 43 I HA -0.177 3.993 4.170 -0.000 0.000 0.239 43 I C 2.377 178.472 176.117 -0.037 0.000 1.078 43 I CA 1.114 62.377 61.300 -0.061 0.000 1.367 43 I CB -1.150 36.797 38.000 -0.088 0.000 1.078 43 I HN 0.151 nan 8.210 nan 0.000 0.413 44 L N 0.226 121.427 121.223 -0.036 0.000 2.357 44 L HA -0.222 4.118 4.340 -0.000 0.000 0.220 44 L C 2.173 179.053 176.870 0.016 0.000 1.123 44 L CA 1.186 56.021 54.840 -0.009 0.000 0.782 44 L CB -0.376 41.681 42.059 -0.003 0.000 0.910 44 L HN 0.285 nan 8.230 nan 0.000 0.442 45 L N -2.875 118.355 121.223 0.011 0.000 2.672 45 L HA 0.085 4.424 4.340 -0.000 0.000 0.236 45 L C 2.159 179.054 176.870 0.043 0.000 1.092 45 L CA 0.259 55.117 54.840 0.030 0.000 0.887 45 L CB 0.356 42.426 42.059 0.019 0.000 1.168 45 L HN 0.069 nan 8.230 nan 0.000 0.502 46 S N -1.566 114.150 115.700 0.027 0.000 2.599 46 S HA 0.011 4.481 4.470 -0.000 0.000 0.236 46 S C 1.919 176.535 174.600 0.026 0.000 1.077 46 S CA 0.841 59.062 58.200 0.036 0.000 0.906 46 S CB 0.414 63.626 63.200 0.020 0.000 0.804 46 S HN 0.176 nan 8.310 nan 0.000 0.497 47 S N 0.482 116.184 115.700 0.003 0.000 2.387 47 S HA 0.310 4.779 4.470 -0.000 0.000 0.221 47 S C 0.417 175.016 174.600 -0.002 0.000 1.041 47 S CA -0.080 58.115 58.200 -0.007 0.000 0.959 47 S CB -0.459 62.720 63.200 -0.036 0.000 0.843 47 S HN 0.441 nan 8.310 nan 0.000 0.488 48 I N 4.115 124.689 120.570 0.006 0.000 3.015 48 I HA 0.012 4.182 4.170 -0.000 0.000 0.309 48 I C -2.041 174.086 176.117 0.017 0.000 1.229 48 I CA -0.913 60.394 61.300 0.013 0.000 1.430 48 I CB 0.097 38.113 38.000 0.026 0.000 1.347 48 I HN 0.217 nan 8.210 nan 0.000 0.544 49 P HA 0.450 nan 4.420 nan 0.000 0.288 49 P C -0.180 177.133 177.300 0.023 0.000 1.267 49 P CA -0.180 62.909 63.100 -0.018 0.000 0.815 49 P CB 2.152 33.836 31.700 -0.028 0.000 0.989 50 G N 1.346 110.175 108.800 0.049 0.000 2.635 50 G HA2 0.589 4.549 3.960 -0.000 0.000 0.194 50 G HA3 0.589 4.549 3.960 -0.000 0.000 0.194 50 G C -1.089 173.925 174.900 0.190 0.000 1.198 50 G CA -0.168 44.984 45.100 0.088 0.000 0.972 50 G HN 0.715 nan 8.290 nan 0.000 0.520 51 T N -2.696 111.961 114.554 0.171 0.000 2.906 51 T HA 0.903 5.252 4.350 -0.000 0.000 0.295 51 T C -0.666 174.130 174.700 0.161 0.000 1.075 51 T CA 0.220 62.451 62.100 0.218 0.000 1.005 51 T CB 1.898 70.656 68.868 -0.183 0.000 1.136 51 T HN 2.307 nan 8.240 nan 0.000 0.498 52 A N 1.294 124.167 122.820 0.089 0.000 2.582 52 A HA 0.619 4.939 4.320 -0.000 0.000 0.297 52 A C -0.857 176.648 177.584 -0.132 0.000 1.059 52 A CA -0.830 51.107 52.037 -0.167 0.000 0.705 52 A CB 1.216 19.861 19.000 -0.592 0.000 1.279 52 A HN 1.091 nan 8.150 nan 0.000 0.404 53 V N 2.426 122.270 119.914 -0.116 0.000 2.572 53 V HA 0.270 4.390 4.120 -0.000 0.000 0.291 53 V C 1.268 177.300 176.094 -0.104 0.000 1.039 53 V CA 0.966 63.227 62.300 -0.064 0.000 1.055 53 V CB 0.690 32.489 31.823 -0.040 0.000 0.969 53 V HN 1.063 nan 8.190 nan 0.000 0.482 54 T N 2.347 116.879 114.554 -0.036 0.000 2.904 54 T HA 0.082 4.432 4.350 -0.000 0.000 0.243 54 T C 0.601 175.376 174.700 0.124 0.000 1.024 54 T CA 0.360 62.460 62.100 0.000 0.000 1.158 54 T CB 0.178 69.087 68.868 0.068 0.000 0.867 54 T HN 0.573 nan 8.240 nan 0.000 0.429 55 S N 0.227 115.985 115.700 0.097 0.000 2.549 55 S HA 0.718 5.188 4.470 -0.000 0.000 0.280 55 S C -0.968 173.683 174.600 0.086 0.000 1.109 55 S CA -0.761 57.490 58.200 0.085 0.000 0.905 55 S CB 2.500 65.740 63.200 0.067 0.000 1.081 55 S HN 0.150 nan 8.310 nan 0.000 0.477 56 V N 2.385 122.353 119.914 0.090 0.000 3.046 56 V HA 0.661 4.780 4.120 -0.000 0.000 0.316 56 V C -1.637 174.572 176.094 0.192 0.000 1.104 56 V CA -0.702 61.672 62.300 0.123 0.000 1.006 56 V CB 1.955 33.833 31.823 0.090 0.000 1.058 56 V HN 0.866 nan 8.190 nan 0.000 0.440 57 Y N 3.080 123.397 120.300 0.027 0.000 2.287 57 Y HA 0.663 5.213 4.550 -0.000 0.000 0.325 57 Y C -1.509 174.398 175.900 0.013 0.000 1.139 57 Y CA -1.342 56.765 58.100 0.013 0.000 1.167 57 Y CB 1.080 39.547 38.460 0.012 0.000 1.158 57 Y HN 0.474 nan 8.280 nan 0.000 0.434 58 I N 6.605 126.998 120.570 -0.296 0.000 2.321 58 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 58 I C 1.142 176.905 176.117 -0.589 0.000 0.998 58 I CA -0.405 60.664 61.300 -0.386 0.000 1.227 58 I CB 1.385 39.290 38.000 -0.157 0.000 1.368 58 I HN 0.775 nan 8.210 nan 0.000 0.466 59 E N 4.440 124.217 120.200 -0.705 0.000 2.103 59 E HA -0.376 3.974 4.350 -0.000 0.000 0.229 59 E C 0.776 177.275 176.600 -0.168 0.000 1.061 59 E CA 2.398 58.508 56.400 -0.483 0.000 0.916 59 E CB -0.587 28.960 29.700 -0.255 0.000 0.806 59 E HN 0.785 nan 8.360 nan 0.000 0.489 60 D N 0.900 121.233 120.400 -0.112 0.000 2.350 60 D HA -0.027 4.613 4.640 -0.000 0.000 0.216 60 D C 0.433 176.724 176.300 -0.015 0.000 0.968 60 D CA 0.363 54.339 54.000 -0.040 0.000 0.894 60 D CB 0.023 40.802 40.800 -0.035 0.000 0.909 60 D HN 0.084 nan 8.370 nan 0.000 0.520 61 V N 1.252 121.149 119.914 -0.029 0.000 2.546 61 V HA 0.127 4.247 4.120 -0.000 0.000 0.284 61 V C 0.867 176.986 176.094 0.042 0.000 1.050 61 V CA -0.634 61.672 62.300 0.010 0.000 0.981 61 V CB 1.456 33.279 31.823 0.000 0.000 0.990 61 V HN 0.097 nan 8.190 nan 0.000 0.474 62 L N 3.259 124.498 121.223 0.027 0.000 2.416 62 L HA 0.454 4.794 4.340 -0.000 0.000 0.188 62 L C 1.124 177.939 176.870 -0.092 0.000 1.145 62 L CA 0.805 55.616 54.840 -0.048 0.000 0.826 62 L CB -1.220 40.779 42.059 -0.100 0.000 1.064 62 L HN 0.519 nan 8.230 nan 0.000 0.490 63 H N 0.290 119.403 119.070 0.071 0.000 2.490 63 H HA 0.248 4.804 4.556 -0.000 0.000 0.354 63 H C 0.503 175.836 175.328 0.009 0.000 1.365 63 H CA 0.108 56.208 56.048 0.087 0.000 1.413 63 H CB 1.458 31.330 29.762 0.182 0.000 1.631 63 H HN 0.282 nan 8.280 nan 0.000 0.607 64 E N 0.276 120.517 120.200 0.068 0.000 2.190 64 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 64 E C -0.448 175.884 176.600 -0.446 0.000 0.978 64 E CA 0.337 56.532 56.400 -0.342 0.000 0.839 64 E CB 0.286 29.555 29.700 -0.720 0.000 0.787 64 E HN 0.250 nan 8.360 nan 0.000 0.473 65 F N 0.922 120.912 119.950 0.067 0.000 2.308 65 F HA 0.363 4.890 4.527 -0.001 0.000 0.370 65 F C 0.081 175.902 175.800 0.035 0.000 1.100 65 F CA -0.731 57.286 58.000 0.028 0.000 1.108 65 F CB 1.124 40.118 39.000 -0.010 0.000 1.293 65 F HN -0.151 nan 8.300 nan 0.000 0.478 66 S N 0.207 116.002 115.700 0.159 0.000 3.211 66 S HA 0.799 5.268 4.470 -0.000 0.000 0.320 66 S C -0.802 173.842 174.600 0.072 0.000 1.225 66 S CA -0.937 57.334 58.200 0.119 0.000 1.044 66 S CB 2.073 65.344 63.200 0.119 0.000 1.410 66 S HN 0.459 nan 8.310 nan 0.000 0.640 67 T N 0.514 115.100 114.554 0.053 0.000 3.578 67 T HA 0.472 4.821 4.350 -0.000 0.000 0.343 67 T C -1.895 172.819 174.700 0.023 0.000 1.126 67 T CA -0.553 61.567 62.100 0.034 0.000 1.092 67 T CB 0.227 69.114 68.868 0.032 0.000 1.160 67 T HN 0.595 nan 8.240 nan 0.000 0.469 68 I N 6.685 127.263 120.570 0.012 0.000 2.312 68 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 68 I C -2.054 174.064 176.117 0.002 0.000 1.031 68 I CA -2.408 58.894 61.300 0.003 0.000 1.293 68 I CB 1.536 39.531 38.000 -0.009 0.000 1.403 68 I HN 0.429 nan 8.210 nan 0.000 0.484 69 P HA 0.019 nan 4.420 nan 0.000 0.265 69 P C 0.869 178.168 177.300 -0.003 0.000 1.187 69 P CA 0.644 63.745 63.100 0.001 0.000 0.766 69 P CB 0.585 32.286 31.700 0.001 0.000 0.820 70 G N 0.875 109.674 108.800 -0.001 0.000 2.179 70 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 70 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 70 G C -0.143 174.757 174.900 -0.000 0.000 0.977 70 G CA 0.126 45.225 45.100 -0.002 0.000 0.641 70 G HN 0.542 nan 8.290 nan 0.000 0.533 71 V N 0.490 120.405 119.914 0.002 0.000 2.419 71 V HA 0.453 4.573 4.120 -0.000 0.000 0.287 71 V C 1.300 177.399 176.094 0.009 0.000 1.017 71 V CA -0.031 62.273 62.300 0.007 0.000 0.844 71 V CB 1.337 33.161 31.823 0.001 0.000 1.011 71 V HN 0.310 nan 8.190 nan 0.000 0.429 72 K N 2.752 123.159 120.400 0.013 0.000 2.044 72 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 72 K C 0.925 177.526 176.600 0.002 0.000 1.049 72 K CA 1.403 57.695 56.287 0.007 0.000 0.927 72 K CB 0.245 32.749 32.500 0.007 0.000 0.713 72 K HN 0.805 nan 8.250 nan 0.000 0.443 73 E N 2.180 122.381 120.200 0.002 0.000 2.437 73 E HA -0.046 4.304 4.350 -0.000 0.000 0.263 73 E C -0.571 176.031 176.600 0.002 0.000 1.030 73 E CA 0.465 56.862 56.400 -0.005 0.000 0.934 73 E CB 0.271 29.972 29.700 0.001 0.000 0.943 73 E HN 0.230 nan 8.360 nan 0.000 0.444 74 D N 0.375 120.776 120.400 0.002 0.000 2.229 74 D HA 0.113 4.753 4.640 -0.000 0.000 0.249 74 D C 1.307 177.609 176.300 0.003 0.000 1.027 74 D CA -0.624 53.382 54.000 0.011 0.000 0.923 74 D CB 1.408 42.219 40.800 0.019 0.000 1.174 74 D HN 0.079 nan 8.370 nan 0.000 0.443 75 V N 1.112 121.028 119.914 0.003 0.000 2.250 75 V HA -0.303 3.817 4.120 -0.000 0.000 0.253 75 V C 2.194 178.268 176.094 -0.034 0.000 1.065 75 V CA 1.774 64.064 62.300 -0.015 0.000 1.039 75 V CB -0.807 31.002 31.823 -0.024 0.000 0.647 75 V HN 0.513 nan 8.190 nan 0.000 0.446 76 V N -0.104 119.782 119.914 -0.047 0.000 2.255 76 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 76 V C 2.505 178.583 176.094 -0.026 0.000 1.051 76 V CA 2.369 64.634 62.300 -0.059 0.000 1.018 76 V CB -0.877 30.919 31.823 -0.046 0.000 0.641 76 V HN 0.604 nan 8.190 nan 0.000 0.445 77 E N 0.603 120.796 120.200 -0.012 0.000 2.118 77 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 77 E C 1.866 178.463 176.600 -0.005 0.000 0.992 77 E CA 1.706 58.100 56.400 -0.010 0.000 0.804 77 E CB -0.396 29.295 29.700 -0.015 0.000 0.741 77 E HN 0.675 nan 8.360 nan 0.000 0.458 78 I N 0.358 120.929 120.570 0.001 0.000 2.233 78 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 78 I C 2.400 178.531 176.117 0.024 0.000 1.093 78 I CA 1.079 62.390 61.300 0.018 0.000 1.380 78 I CB -0.607 37.404 38.000 0.018 0.000 1.067 78 I HN 0.221 nan 8.210 nan 0.000 0.413 79 I N -0.617 119.956 120.570 0.006 0.000 2.454 79 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 79 I C 2.140 178.260 176.117 0.004 0.000 1.156 79 I CA 1.690 62.992 61.300 0.004 0.000 1.433 79 I CB -0.516 37.469 38.000 -0.025 0.000 1.082 79 I HN 0.061 nan 8.210 nan 0.000 0.432 80 L N 1.238 122.462 121.223 0.001 0.000 2.007 80 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 80 L C 2.438 179.317 176.870 0.015 0.000 1.073 80 L CA 1.694 56.537 54.840 0.005 0.000 0.744 80 L CB -1.256 40.804 42.059 0.001 0.000 0.898 80 L HN 0.306 nan 8.230 nan 0.000 0.435 81 N N -0.209 118.504 118.700 0.021 0.000 2.096 81 N HA -0.240 4.500 4.740 -0.000 0.000 0.195 81 N C 1.885 177.423 175.510 0.046 0.000 1.017 81 N CA 1.676 54.749 53.050 0.038 0.000 0.870 81 N CB -0.385 38.137 38.487 0.059 0.000 1.024 81 N HN 0.314 nan 8.380 nan 0.000 0.434 82 L N 1.223 122.476 121.223 0.050 0.000 2.131 82 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 82 L C 2.186 179.059 176.870 0.005 0.000 1.092 82 L CA 1.103 55.969 54.840 0.044 0.000 0.759 82 L CB -0.307 41.785 42.059 0.056 0.000 0.903 82 L HN 0.168 nan 8.230 nan 0.000 0.435 83 K N 0.114 120.514 120.400 0.001 0.000 2.147 83 K HA -0.245 4.074 4.320 -0.000 0.000 0.205 83 K C 1.941 178.537 176.600 -0.007 0.000 1.049 83 K CA 1.541 57.820 56.287 -0.013 0.000 0.936 83 K CB -0.140 32.362 32.500 0.004 0.000 0.722 83 K HN 0.255 nan 8.250 nan 0.000 0.446 84 E N 1.206 121.410 120.200 0.005 0.000 2.204 84 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 84 E C 0.221 176.820 176.600 -0.002 0.000 0.989 84 E CA 0.055 56.460 56.400 0.007 0.000 0.824 84 E CB 0.058 29.769 29.700 0.017 0.000 0.756 84 E HN 0.034 nan 8.360 nan 0.000 0.477 85 L N 1.382 122.599 121.223 -0.010 0.000 2.540 85 L HA 0.057 4.397 4.340 -0.000 0.000 0.276 85 L C -0.645 176.192 176.870 -0.056 0.000 1.212 85 L CA 0.483 55.302 54.840 -0.036 0.000 0.893 85 L CB 1.248 43.265 42.059 -0.069 0.000 1.138 85 L HN -0.021 nan 8.230 nan 0.000 0.491 86 V N 7.599 127.476 119.914 -0.061 0.000 2.326 86 V HA 0.578 4.697 4.120 -0.000 0.000 0.281 86 V C -0.437 175.586 176.094 -0.119 0.000 1.015 86 V CA -0.219 62.036 62.300 -0.076 0.000 0.823 86 V CB 1.538 33.333 31.823 -0.047 0.000 1.009 86 V HN 0.768 nan 8.190 nan 0.000 0.436 87 V N 4.450 124.255 119.914 -0.181 0.000 2.850 87 V HA 0.764 4.884 4.120 -0.000 0.000 0.315 87 V C -0.299 175.535 176.094 -0.432 0.000 1.064 87 V CA -0.972 61.174 62.300 -0.256 0.000 0.979 87 V CB 1.767 33.447 31.823 -0.239 0.000 1.039 87 V HN 0.976 nan 8.190 nan 0.000 0.452 88 R N 2.269 122.526 120.500 -0.406 0.000 2.483 88 R HA 0.591 4.930 4.340 -0.000 0.000 0.303 88 R C -1.610 174.500 176.300 -0.317 0.000 0.987 88 R CA -0.542 55.308 56.100 -0.417 0.000 0.881 88 R CB 1.235 31.428 30.300 -0.178 0.000 1.177 88 R HN 0.725 nan 8.270 nan 0.000 0.451 89 F N 3.326 123.281 119.950 0.008 0.000 2.370 89 F HA 0.257 4.784 4.527 -0.000 0.000 0.319 89 F C 1.135 176.938 175.800 0.005 0.000 1.129 89 F CA -0.938 57.065 58.000 0.005 0.000 1.109 89 F CB 0.592 39.595 39.000 0.006 0.000 1.262 89 F HN 0.438 nan 8.300 nan 0.000 0.534 90 L N 1.156 122.503 121.223 0.206 0.000 2.575 90 L HA 0.337 4.677 4.340 -0.000 0.000 0.228 90 L C -0.544 176.379 176.870 0.089 0.000 1.075 90 L CA 0.627 55.532 54.840 0.109 0.000 0.867 90 L CB -0.476 41.628 42.059 0.075 0.000 1.097 90 L HN 0.830 nan 8.230 nan 0.000 0.485 91 N N -4.088 114.667 118.700 0.093 0.000 2.710 91 N HA 0.394 5.134 4.740 -0.000 0.000 0.257 91 N C -2.552 172.972 175.510 0.023 0.000 1.327 91 N CA -1.343 51.736 53.050 0.050 0.000 0.861 91 N CB 0.326 38.830 38.487 0.029 0.000 1.532 91 N HN -0.407 nan 8.380 nan 0.000 0.499 92 P HA -0.205 nan 4.420 nan 0.000 0.218 92 P C 0.659 177.931 177.300 -0.047 0.000 1.152 92 P CA 1.635 64.724 63.100 -0.019 0.000 0.857 92 P CB 0.074 31.767 31.700 -0.013 0.000 0.787 93 S N -0.973 114.704 115.700 -0.038 0.000 2.440 93 S HA -0.098 4.371 4.470 -0.000 0.000 0.238 93 S C 0.960 175.510 174.600 -0.084 0.000 1.010 93 S CA 0.769 58.941 58.200 -0.048 0.000 0.972 93 S CB -0.733 62.449 63.200 -0.029 0.000 0.774 93 S HN 0.188 nan 8.310 nan 0.000 0.501 94 L N 2.117 123.266 121.223 -0.122 0.000 2.475 94 L HA 0.252 4.592 4.340 -0.000 0.000 0.253 94 L C 0.881 177.524 176.870 -0.378 0.000 1.137 94 L CA -0.380 54.317 54.840 -0.239 0.000 1.058 94 L CB 0.575 42.474 42.059 -0.266 0.000 1.382 94 L HN 0.124 nan 8.230 nan 0.000 0.416 95 Q N -0.107 119.541 119.800 -0.254 0.000 2.089 95 Q HA 0.016 4.355 4.340 -0.000 0.000 0.195 95 Q C 0.885 176.729 176.000 -0.259 0.000 0.963 95 Q CA 0.828 56.494 55.803 -0.228 0.000 0.834 95 Q CB 0.284 28.947 28.738 -0.124 0.000 0.906 95 Q HN 0.430 nan 8.270 nan 0.000 0.452 96 T N 0.413 114.845 114.554 -0.203 0.000 2.890 96 T HA 0.554 4.904 4.350 -0.000 0.000 0.295 96 T C -1.579 173.044 174.700 -0.128 0.000 0.993 96 T CA -0.626 61.389 62.100 -0.141 0.000 0.979 96 T CB 0.854 69.690 68.868 -0.053 0.000 0.967 96 T HN -0.093 nan 8.240 nan 0.000 0.441 97 V N 5.090 124.934 119.914 -0.117 0.000 2.495 97 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 97 V C 0.385 176.492 176.094 0.022 0.000 1.031 97 V CA -0.751 61.521 62.300 -0.046 0.000 0.871 97 V CB 2.104 33.907 31.823 -0.033 0.000 0.988 97 V HN 0.962 nan 8.190 nan 0.000 0.432 98 T N 6.462 121.036 114.554 0.035 0.000 2.738 98 T HA 0.477 4.827 4.350 -0.000 0.000 0.298 98 T C -0.222 174.530 174.700 0.087 0.000 0.962 98 T CA -0.209 61.929 62.100 0.064 0.000 0.972 98 T CB 0.388 69.295 68.868 0.064 0.000 0.928 98 T HN 0.235 nan 8.240 nan 0.000 0.474 99 L N 4.552 125.833 121.223 0.098 0.000 2.397 99 L HA 0.467 4.807 4.340 -0.000 0.000 0.271 99 L C -0.192 176.840 176.870 0.270 0.000 1.148 99 L CA 0.182 55.111 54.840 0.148 0.000 0.825 99 L CB 0.500 42.549 42.059 -0.018 0.000 1.117 99 L HN 0.497 nan 8.230 nan 0.000 0.456 100 L N 5.065 126.462 121.223 0.290 0.000 2.362 100 L HA 0.744 5.084 4.340 -0.000 0.000 0.271 100 L C -0.851 176.106 176.870 0.145 0.000 1.002 100 L CA -0.656 54.302 54.840 0.197 0.000 0.818 100 L CB 2.061 44.188 42.059 0.113 0.000 1.298 100 L HN 0.459 nan 8.230 nan 0.000 0.420 101 L N 2.944 124.146 121.223 -0.034 0.000 2.565 101 L HA 0.536 4.875 4.340 -0.000 0.000 0.261 101 L C -1.636 175.113 176.870 -0.203 0.000 0.932 101 L CA -0.382 54.314 54.840 -0.239 0.000 0.878 101 L CB 2.121 43.688 42.059 -0.819 0.000 1.333 101 L HN 0.676 nan 8.230 nan 0.000 0.409 102 K N 4.233 124.540 120.400 -0.155 0.000 2.541 102 K HA 0.880 5.200 4.320 -0.000 0.000 0.250 102 K C -1.792 174.743 176.600 -0.108 0.000 0.950 102 K CA -0.308 55.907 56.287 -0.120 0.000 0.805 102 K CB 2.098 34.552 32.500 -0.077 0.000 1.166 102 K HN 0.712 nan 8.250 nan 0.000 0.430 103 A N 3.685 126.442 122.820 -0.106 0.000 2.486 103 A HA 0.644 4.964 4.320 -0.000 0.000 0.300 103 A C -1.444 176.100 177.584 -0.066 0.000 1.048 103 A CA -0.696 51.290 52.037 -0.085 0.000 0.696 103 A CB 1.611 20.551 19.000 -0.100 0.000 1.278 103 A HN 0.754 nan 8.150 nan 0.000 0.405 104 E N -0.090 120.080 120.200 -0.050 0.000 2.393 104 E HA 0.726 5.076 4.350 -0.000 0.000 0.265 104 E C 0.503 177.084 176.600 -0.032 0.000 0.941 104 E CA 0.366 56.743 56.400 -0.039 0.000 0.801 104 E CB 1.870 31.550 29.700 -0.033 0.000 1.313 104 E HN 1.922 nan 8.360 nan 0.000 0.435 105 G N 0.798 109.583 108.800 -0.025 0.000 2.645 105 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 105 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 105 G C -2.223 172.666 174.900 -0.018 0.000 1.322 105 G CA -0.680 44.408 45.100 -0.019 0.000 0.898 105 G HN 0.481 nan 8.290 nan 0.000 0.573 106 P HA 0.220 nan 4.420 nan 0.000 0.238 106 P C -0.092 177.198 177.300 -0.016 0.000 1.714 106 P CA 0.814 63.907 63.100 -0.011 0.000 0.908 106 P CB -0.564 31.131 31.700 -0.008 0.000 1.893 107 K N -1.191 119.195 120.400 -0.023 0.000 2.395 107 K HA 0.484 4.804 4.320 -0.000 0.000 0.247 107 K C -0.668 175.905 176.600 -0.044 0.000 0.973 107 K CA -0.966 55.301 56.287 -0.034 0.000 0.828 107 K CB 2.153 34.629 32.500 -0.041 0.000 1.272 107 K HN -0.098 nan 8.250 nan 0.000 0.439 108 E N 1.565 121.724 120.200 -0.068 0.000 2.229 108 E HA 0.157 4.506 4.350 -0.000 0.000 0.283 108 E C -0.673 175.840 176.600 -0.146 0.000 1.030 108 E CA -0.788 55.538 56.400 -0.124 0.000 0.836 108 E CB 1.826 31.413 29.700 -0.189 0.000 1.068 108 E HN 0.306 nan 8.360 nan 0.000 0.401 109 V N 4.680 124.509 119.914 -0.142 0.000 2.353 109 V HA 0.168 4.288 4.120 -0.000 0.000 0.264 109 V C 0.365 176.386 176.094 -0.122 0.000 1.049 109 V CA -0.352 61.876 62.300 -0.120 0.000 0.896 109 V CB 0.210 31.976 31.823 -0.095 0.000 1.025 109 V HN 0.493 nan 8.190 nan 0.000 0.475 110 K N 2.775 123.117 120.400 -0.097 0.000 2.132 110 K HA 0.669 4.989 4.320 -0.000 0.000 0.241 110 K C 1.252 177.899 176.600 0.078 0.000 1.000 110 K CA -0.261 56.006 56.287 -0.033 0.000 0.911 110 K CB 1.607 34.083 32.500 -0.041 0.000 1.093 110 K HN 0.565 nan 8.250 nan 0.000 0.460 111 A N 1.304 124.223 122.820 0.164 0.000 2.172 111 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 111 A C 1.673 179.453 177.584 0.326 0.000 1.154 111 A CA 1.019 53.257 52.037 0.334 0.000 0.701 111 A CB -0.491 18.617 19.000 0.179 0.000 0.789 111 A HN 0.739 nan 8.150 nan 0.000 0.465 112 R N -0.665 119.935 120.500 0.167 0.000 2.297 112 R HA 0.033 4.373 4.340 -0.000 0.000 0.197 112 R C 0.834 177.203 176.300 0.116 0.000 0.943 112 R CA 1.168 57.342 56.100 0.124 0.000 1.038 112 R CB -0.496 29.841 30.300 0.062 0.000 0.957 112 R HN 0.329 nan 8.270 nan 0.000 0.484 113 D N 0.350 120.803 120.400 0.089 0.000 2.355 113 D HA -0.000 4.640 4.640 -0.000 0.000 0.218 113 D C -0.454 175.837 176.300 -0.016 0.000 1.004 113 D CA 0.069 54.065 54.000 -0.007 0.000 0.880 113 D CB 0.035 40.777 40.800 -0.098 0.000 0.911 113 D HN 0.051 nan 8.370 nan 0.000 0.528 114 F N 0.851 120.803 119.950 0.004 0.000 2.484 114 F HA 0.172 4.699 4.527 -0.001 0.000 0.360 114 F C 0.417 176.225 175.800 0.014 0.000 1.101 114 F CA -1.088 56.919 58.000 0.012 0.000 1.251 114 F CB 0.457 39.469 39.000 0.020 0.000 1.132 114 F HN -0.122 nan 8.300 nan 0.000 0.570 115 L N 3.402 124.733 121.223 0.180 0.000 2.513 115 L HA 0.378 4.717 4.340 -0.000 0.000 0.272 115 L C -2.541 174.401 176.870 0.121 0.000 1.187 115 L CA -1.839 53.069 54.840 0.113 0.000 0.895 115 L CB -1.056 41.049 42.059 0.078 0.000 1.147 115 L HN 0.295 nan 8.230 nan 0.000 0.483 116 P HA 0.084 nan 4.420 nan 0.000 0.263 116 P C -0.589 176.751 177.300 0.066 0.000 1.175 116 P CA 0.030 63.173 63.100 0.073 0.000 0.761 116 P CB 0.634 32.367 31.700 0.054 0.000 0.794 117 V N 2.507 122.460 119.914 0.064 0.000 2.769 117 V HA 0.422 4.542 4.120 -0.000 0.000 0.312 117 V C 1.346 177.471 176.094 0.052 0.000 1.058 117 V CA -0.054 62.282 62.300 0.059 0.000 0.952 117 V CB 1.181 33.044 31.823 0.067 0.000 1.019 117 V HN 0.687 nan 8.190 nan 0.000 0.445 118 A N 2.475 125.321 122.820 0.043 0.000 1.859 118 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 118 A C 1.398 179.008 177.584 0.043 0.000 1.242 118 A CA 2.686 54.745 52.037 0.037 0.000 0.661 118 A CB -0.680 18.337 19.000 0.029 0.000 0.842 118 A HN 0.935 nan 8.150 nan 0.000 0.455 119 D N -1.655 118.776 120.400 0.052 0.000 2.340 119 D HA 0.322 4.962 4.640 -0.000 0.000 0.217 119 D C -0.390 175.972 176.300 0.103 0.000 1.081 119 D CA 0.010 54.049 54.000 0.065 0.000 0.842 119 D CB 0.523 41.358 40.800 0.059 0.000 0.934 119 D HN 0.186 nan 8.370 nan 0.000 0.511 120 V N 0.742 120.721 119.914 0.108 0.000 2.547 120 V HA 0.384 4.504 4.120 -0.000 0.000 0.299 120 V C 0.050 176.184 176.094 0.067 0.000 1.040 120 V CA -0.948 61.436 62.300 0.141 0.000 0.913 120 V CB 2.143 34.078 31.823 0.186 0.000 0.992 120 V HN -0.021 nan 8.190 nan 0.000 0.449 121 E N 2.891 123.108 120.200 0.029 0.000 2.222 121 E HA 0.597 4.946 4.350 -0.000 0.000 0.267 121 E C -1.746 174.832 176.600 -0.037 0.000 0.884 121 E CA -0.900 55.499 56.400 -0.001 0.000 0.764 121 E CB 1.860 31.557 29.700 -0.005 0.000 1.169 121 E HN 0.600 nan 8.360 nan 0.000 0.413 122 I N 5.032 125.586 120.570 -0.026 0.000 2.347 122 I HA 0.161 4.331 4.170 -0.000 0.000 0.283 122 I C 0.792 176.893 176.117 -0.026 0.000 1.058 122 I CA -0.275 60.999 61.300 -0.043 0.000 1.202 122 I CB 0.721 38.702 38.000 -0.032 0.000 1.386 122 I HN 0.567 nan 8.210 nan 0.000 0.475 123 M N 1.097 120.675 119.600 -0.036 0.000 2.530 123 M HA 0.327 4.807 4.480 -0.000 0.000 0.231 123 M C 0.253 176.547 176.300 -0.010 0.000 1.180 123 M CA 0.457 55.746 55.300 -0.018 0.000 0.985 123 M CB -0.422 32.165 32.600 -0.021 0.000 1.623 123 M HN 0.484 nan 8.290 nan 0.000 0.475 124 N N 1.801 120.494 118.700 -0.012 0.000 2.696 124 N HA 0.307 5.046 4.740 -0.000 0.000 0.308 124 N C -2.367 173.155 175.510 0.020 0.000 1.915 124 N CA -1.724 51.327 53.050 0.002 0.000 0.906 124 N CB 0.742 39.223 38.487 -0.010 0.000 1.284 124 N HN -0.024 nan 8.380 nan 0.000 0.488 125 P HA -0.072 nan 4.420 nan 0.000 0.208 125 P C 0.514 177.840 177.300 0.042 0.000 1.195 125 P CA 1.207 64.329 63.100 0.037 0.000 0.927 125 P CB 0.271 31.987 31.700 0.027 0.000 0.778 126 D N -0.670 119.749 120.400 0.031 0.000 2.403 126 D HA -0.075 4.565 4.640 -0.000 0.000 0.227 126 D C 0.659 176.985 176.300 0.043 0.000 0.995 126 D CA 0.272 54.288 54.000 0.026 0.000 0.928 126 D CB -0.393 40.421 40.800 0.023 0.000 0.887 126 D HN 0.068 nan 8.370 nan 0.000 0.529 127 L N 2.676 123.934 121.223 0.060 0.000 2.615 127 L HA -0.079 4.261 4.340 -0.000 0.000 0.271 127 L C 0.187 177.131 176.870 0.123 0.000 1.183 127 L CA 0.145 55.038 54.840 0.088 0.000 0.933 127 L CB -0.075 42.031 42.059 0.078 0.000 1.199 127 L HN -0.005 nan 8.230 nan 0.000 0.487 128 H N 6.299 125.391 119.070 0.037 0.000 2.975 128 H HA 0.094 4.649 4.556 -0.001 0.000 0.303 128 H C 0.612 175.963 175.328 0.039 0.000 1.023 128 H CA 0.013 56.080 56.048 0.032 0.000 1.473 128 H CB 0.850 30.625 29.762 0.020 0.000 1.498 128 H HN 0.627 nan 8.280 nan 0.000 0.549 129 I N 3.162 123.932 120.570 0.333 0.000 3.039 129 I HA 0.255 4.424 4.170 -0.000 0.000 0.270 129 I C 0.922 177.173 176.117 0.224 0.000 1.150 129 I CA 0.554 61.991 61.300 0.228 0.000 1.448 129 I CB -0.735 37.349 38.000 0.140 0.000 1.197 129 I HN 0.546 nan 8.210 nan 0.000 0.450 130 A N 0.576 123.558 122.820 0.271 0.000 2.597 130 A HA 0.573 4.893 4.320 -0.000 0.000 0.292 130 A C -0.565 177.158 177.584 0.231 0.000 1.057 130 A CA -0.324 51.834 52.037 0.202 0.000 0.674 130 A CB 0.677 19.720 19.000 0.071 0.000 1.278 130 A HN 0.140 nan 8.150 nan 0.000 0.416 131 T N -0.027 114.640 114.554 0.189 0.000 2.788 131 T HA 0.613 4.962 4.350 -0.000 0.000 0.296 131 T C -0.870 173.861 174.700 0.051 0.000 1.009 131 T CA -0.436 61.742 62.100 0.129 0.000 0.949 131 T CB 0.433 69.382 68.868 0.135 0.000 0.946 131 T HN 0.459 nan 8.240 nan 0.000 0.453 132 L N 3.176 124.411 121.223 0.021 0.000 2.257 132 L HA 0.531 4.870 4.340 -0.000 0.000 0.290 132 L C 0.624 177.496 176.870 0.002 0.000 1.044 132 L CA -0.406 54.436 54.840 0.003 0.000 0.810 132 L CB 0.977 43.027 42.059 -0.015 0.000 1.193 132 L HN 0.760 nan 8.230 nan 0.000 0.425 133 E N 2.025 122.227 120.200 0.004 0.000 2.718 133 E HA 0.037 4.387 4.350 -0.000 0.000 0.263 133 E C -0.242 176.357 176.600 -0.002 0.000 1.434 133 E CA -0.122 56.279 56.400 0.003 0.000 1.106 133 E CB 0.504 30.206 29.700 0.004 0.000 1.029 133 E HN 0.321 nan 8.360 nan 0.000 0.631 134 E N 0.519 120.718 120.200 -0.002 0.000 2.161 134 E HA 0.302 4.652 4.350 -0.000 0.000 0.263 134 E C -0.144 176.452 176.600 -0.005 0.000 1.185 134 E CA 0.916 57.314 56.400 -0.004 0.000 0.938 134 E CB -0.526 29.172 29.700 -0.002 0.000 1.023 134 E HN 0.712 nan 8.360 nan 0.000 0.433 135 G N 1.677 110.472 108.800 -0.008 0.000 3.019 135 G HA2 0.188 4.148 3.960 -0.000 0.000 0.686 135 G HA3 0.188 4.148 3.960 -0.000 0.000 0.686 135 G C 0.027 174.920 174.900 -0.011 0.000 1.056 135 G CA -0.523 44.572 45.100 -0.010 0.000 0.774 135 G HN 0.800 nan 8.290 nan 0.000 0.583 136 G N 1.741 110.532 108.800 -0.015 0.000 2.213 136 G HA2 0.515 4.474 3.960 -0.000 0.000 0.249 136 G HA3 0.515 4.474 3.960 -0.000 0.000 0.249 136 G C -0.371 174.512 174.900 -0.027 0.000 2.618 136 G CA -0.738 44.352 45.100 -0.018 0.000 0.788 136 G HN 0.719 nan 8.290 nan 0.000 0.498 137 R N 1.347 121.830 120.500 -0.029 0.000 2.216 137 R HA 0.442 4.782 4.340 -0.000 0.000 0.332 137 R C -0.645 175.625 176.300 -0.050 0.000 1.056 137 R CA -0.499 55.578 56.100 -0.039 0.000 0.901 137 R CB 1.741 32.020 30.300 -0.036 0.000 1.039 137 R HN 0.416 nan 8.270 nan 0.000 0.456 138 L N 3.665 124.851 121.223 -0.063 0.000 2.415 138 L HA 0.410 4.750 4.340 -0.000 0.000 0.268 138 L C -1.444 175.365 176.870 -0.102 0.000 0.984 138 L CA -0.515 54.278 54.840 -0.079 0.000 0.853 138 L CB 1.229 43.245 42.059 -0.072 0.000 1.215 138 L HN 0.462 nan 8.230 nan 0.000 0.419 139 N N 5.844 124.474 118.700 -0.118 0.000 2.249 139 N HA 0.866 5.606 4.740 -0.000 0.000 0.296 139 N C -1.257 174.151 175.510 -0.170 0.000 1.051 139 N CA -0.472 52.500 53.050 -0.131 0.000 0.815 139 N CB 1.723 40.144 38.487 -0.109 0.000 1.487 139 N HN 0.697 nan 8.380 nan 0.000 0.475 140 M N -0.224 119.289 119.600 -0.144 0.000 2.895 140 M HA 0.469 4.949 4.480 -0.000 0.000 0.271 140 M C -1.925 174.370 176.300 -0.008 0.000 1.174 140 M CA -0.837 54.380 55.300 -0.140 0.000 0.816 140 M CB 2.314 34.850 32.600 -0.107 0.000 1.647 140 M HN 0.368 nan 8.290 nan 0.000 0.506 141 E N 1.531 121.777 120.200 0.076 0.000 2.255 141 E HA 0.575 4.925 4.350 -0.000 0.000 0.256 141 E C -0.940 175.776 176.600 0.193 0.000 0.887 141 E CA -1.100 55.402 56.400 0.170 0.000 0.782 141 E CB 2.537 32.357 29.700 0.200 0.000 1.214 141 E HN 0.657 nan 8.360 nan 0.000 0.417 142 V N 0.779 120.820 119.914 0.210 0.000 2.370 142 V HA 0.495 4.614 4.120 -0.000 0.000 0.279 142 V C 0.241 176.400 176.094 0.109 0.000 1.029 142 V CA -0.988 61.409 62.300 0.161 0.000 0.870 142 V CB 1.197 33.125 31.823 0.176 0.000 0.984 142 V HN 0.758 nan 8.190 nan 0.000 0.451 143 R N 3.666 124.221 120.500 0.092 0.000 2.490 143 R HA 0.718 5.058 4.340 -0.000 0.000 0.278 143 R C -1.250 175.091 176.300 0.068 0.000 1.069 143 R CA -0.322 55.822 56.100 0.074 0.000 1.080 143 R CB 1.516 31.859 30.300 0.072 0.000 1.030 143 R HN 0.715 nan 8.270 nan 0.000 0.491 144 V N 3.130 123.094 119.914 0.083 0.000 2.760 144 V HA 0.377 4.497 4.120 -0.000 0.000 0.309 144 V C -1.062 175.136 176.094 0.173 0.000 1.077 144 V CA -0.826 61.562 62.300 0.146 0.000 0.910 144 V CB 2.163 34.117 31.823 0.218 0.000 1.008 144 V HN 0.883 nan 8.190 nan 0.000 0.424 145 D N 1.145 121.713 120.400 0.280 0.000 2.559 145 D HA 0.637 5.277 4.640 -0.000 0.000 0.250 145 D C -0.637 175.974 176.300 0.518 0.000 1.135 145 D CA -0.771 53.395 54.000 0.277 0.000 0.955 145 D CB 1.911 42.868 40.800 0.261 0.000 1.442 145 D HN 0.653 nan 8.370 nan 0.000 0.471 146 R N 0.291 120.928 120.500 0.229 0.000 2.246 146 R HA 0.811 5.151 4.340 -0.000 0.000 0.332 146 R C -0.083 175.980 176.300 -0.395 0.000 0.974 146 R CA -0.843 55.343 56.100 0.144 0.000 0.837 146 R CB 1.377 31.753 30.300 0.126 0.000 1.145 146 R HN 0.365 nan 8.270 nan 0.000 0.467 147 G N 1.197 109.266 108.800 -1.218 0.000 2.975 147 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 147 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 147 G C -1.168 173.041 174.900 -1.153 0.000 1.334 147 G CA -0.503 43.491 45.100 -1.843 0.000 0.843 147 G HN 0.564 nan 8.290 nan 0.000 0.548 148 V N -2.559 116.951 119.914 -0.673 0.000 2.686 148 V HA 0.908 5.028 4.120 -0.000 0.000 0.306 148 V C 0.657 176.826 176.094 0.125 0.000 1.065 148 V CA 0.386 62.609 62.300 -0.127 0.000 0.894 148 V CB 0.632 32.401 31.823 -0.089 0.000 1.004 148 V HN 2.678 nan 8.190 nan 0.000 0.424 149 G N 2.954 111.885 108.800 0.220 0.000 2.499 149 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.232 149 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.232 149 G C -1.186 173.928 174.900 0.357 0.000 1.251 149 G CA 0.397 45.642 45.100 0.242 0.000 0.917 149 G HN 1.942 nan 8.290 nan 0.000 0.580 150 Y N -0.104 120.266 120.300 0.116 0.000 2.361 150 Y HA 0.598 5.148 4.550 -0.000 0.000 0.337 150 Y C -0.068 175.860 175.900 0.046 0.000 0.965 150 Y CA -0.751 57.378 58.100 0.048 0.000 1.091 150 Y CB 2.123 40.593 38.460 0.017 0.000 1.182 150 Y HN 0.635 nan 8.280 nan 0.000 0.450 151 V N 8.302 128.063 119.914 -0.255 0.000 2.407 151 V HA 0.400 4.520 4.120 -0.000 0.000 0.291 151 V C -2.419 173.481 176.094 -0.324 0.000 1.018 151 V CA -2.300 59.892 62.300 -0.180 0.000 0.842 151 V CB 1.403 33.154 31.823 -0.120 0.000 0.996 151 V HN 0.685 nan 8.190 nan 0.000 0.426 152 P HA 0.105 nan 4.420 nan 0.000 0.266 152 P C 0.829 178.174 177.300 0.074 0.000 1.195 152 P CA 0.065 63.120 63.100 -0.074 0.000 0.768 152 P CB 0.893 32.612 31.700 0.033 0.000 0.838 153 A N 3.297 126.158 122.820 0.070 0.000 2.139 153 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 153 A C 1.880 179.453 177.584 -0.019 0.000 1.159 153 A CA 1.580 53.717 52.037 0.167 0.000 0.662 153 A CB -0.943 18.093 19.000 0.059 0.000 0.796 153 A HN 0.670 nan 8.150 nan 0.000 0.463 154 E N -1.350 118.863 120.200 0.022 0.000 2.447 154 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 154 E C 1.568 178.172 176.600 0.008 0.000 1.028 154 E CA 0.379 56.774 56.400 -0.008 0.000 0.876 154 E CB 0.118 29.829 29.700 0.018 0.000 0.885 154 E HN 0.436 nan 8.360 nan 0.000 0.500 155 K N -0.551 119.895 120.400 0.076 0.000 2.099 155 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 155 K C 1.871 178.537 176.600 0.111 0.000 1.047 155 K CA 1.627 57.969 56.287 0.092 0.000 0.963 155 K CB -0.076 32.489 32.500 0.108 0.000 0.759 155 K HN 0.346 nan 8.250 nan 0.000 0.451 156 H N -2.806 116.259 119.070 -0.007 0.000 2.399 156 H HA 0.276 4.832 4.556 -0.000 0.000 0.300 156 H C 0.739 176.065 175.328 -0.003 0.000 1.048 156 H CA 0.345 56.395 56.048 0.003 0.000 1.370 156 H CB -0.302 29.466 29.762 0.010 0.000 1.428 156 H HN 0.086 nan 8.280 nan 0.000 0.534 157 G N 2.640 111.005 108.800 -0.724 0.000 2.296 157 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.263 157 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.263 157 G C -0.382 174.351 174.900 -0.278 0.000 0.887 157 G CA 0.304 45.126 45.100 -0.464 0.000 1.318 157 G HN 0.364 nan 8.290 nan 0.000 0.403 158 I N 1.910 122.314 120.570 -0.276 0.000 2.474 158 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 158 I C 1.029 177.104 176.117 -0.070 0.000 1.048 158 I CA -0.221 61.040 61.300 -0.066 0.000 1.383 158 I CB 1.430 39.463 38.000 0.054 0.000 1.412 158 I HN 0.583 nan 8.210 nan 0.000 0.531 159 K N 5.093 125.462 120.400 -0.053 0.000 2.961 159 K HA 0.265 4.585 4.320 -0.000 0.000 0.187 159 K C -0.321 176.237 176.600 -0.070 0.000 1.110 159 K CA -0.518 55.729 56.287 -0.067 0.000 0.968 159 K CB 0.672 33.133 32.500 -0.066 0.000 1.287 159 K HN 0.361 nan 8.250 nan 0.000 0.578 160 D N 1.523 121.884 120.400 -0.065 0.000 2.095 160 D HA -0.138 4.502 4.640 -0.000 0.000 0.192 160 D C 0.053 176.268 176.300 -0.142 0.000 0.990 160 D CA 1.421 55.377 54.000 -0.073 0.000 0.836 160 D CB 0.162 40.935 40.800 -0.044 0.000 0.979 160 D HN 0.237 nan 8.370 nan 0.000 0.447 161 R N 0.590 120.945 120.500 -0.241 0.000 2.207 161 R HA 0.171 4.510 4.340 -0.000 0.000 0.334 161 R C 1.018 177.143 176.300 -0.292 0.000 1.013 161 R CA -0.328 55.525 56.100 -0.411 0.000 0.858 161 R CB 0.923 30.604 30.300 -1.031 0.000 1.094 161 R HN 0.086 nan 8.270 nan 0.000 0.457 162 I N 2.590 123.036 120.570 -0.208 0.000 2.367 162 I HA -0.339 3.831 4.170 -0.000 0.000 0.256 162 I C 0.945 176.986 176.117 -0.127 0.000 1.132 162 I CA 1.961 63.180 61.300 -0.136 0.000 1.397 162 I CB -0.075 37.864 38.000 -0.102 0.000 1.074 162 I HN 0.723 nan 8.210 nan 0.000 0.435 163 N N 0.597 119.197 118.700 -0.166 0.000 2.235 163 N HA 0.219 4.958 4.740 -0.000 0.000 0.209 163 N C 0.477 175.962 175.510 -0.043 0.000 1.122 163 N CA 0.362 53.358 53.050 -0.090 0.000 0.845 163 N CB -0.130 38.338 38.487 -0.031 0.000 1.004 163 N HN 0.461 nan 8.380 nan 0.000 0.499 164 A N 1.219 123.978 122.820 -0.103 0.000 2.240 164 A HA 0.625 4.945 4.320 -0.000 0.000 0.292 164 A C 0.281 177.870 177.584 0.008 0.000 1.121 164 A CA -0.617 51.429 52.037 0.014 0.000 0.851 164 A CB 0.406 19.384 19.000 -0.035 0.000 1.167 164 A HN 0.357 nan 8.150 nan 0.000 0.503 165 I N -2.213 118.377 120.570 0.032 0.000 2.466 165 I HA 0.519 4.688 4.170 -0.000 0.000 0.289 165 I C -3.109 173.002 176.117 -0.011 0.000 1.026 165 I CA -2.963 58.335 61.300 -0.004 0.000 1.078 165 I CB 0.794 38.787 38.000 -0.011 0.000 1.249 165 I HN 0.166 nan 8.210 nan 0.000 0.429 166 P HA 0.319 nan 4.420 nan 0.000 0.269 166 P C -0.634 176.669 177.300 0.005 0.000 1.209 166 P CA -0.057 63.000 63.100 -0.071 0.000 0.776 166 P CB 0.954 32.514 31.700 -0.234 0.000 0.876 167 V N 0.788 120.765 119.914 0.105 0.000 2.789 167 V HA 0.302 4.422 4.120 -0.000 0.000 0.311 167 V C -0.124 175.994 176.094 0.040 0.000 1.073 167 V CA -0.987 61.343 62.300 0.049 0.000 0.921 167 V CB 1.901 33.726 31.823 0.004 0.000 1.009 167 V HN 0.410 nan 8.190 nan 0.000 0.426 168 D N 2.815 123.172 120.400 -0.070 0.000 2.487 168 D HA 0.231 4.871 4.640 -0.000 0.000 0.243 168 D C 0.393 176.418 176.300 -0.458 0.000 1.154 168 D CA 0.514 54.353 54.000 -0.269 0.000 0.876 168 D CB 1.549 42.202 40.800 -0.245 0.000 1.161 168 D HN 0.874 nan 8.370 nan 0.000 0.478 169 A N 2.780 125.176 122.820 -0.707 0.000 2.437 169 A HA 0.279 4.598 4.320 -0.000 0.000 0.303 169 A C 0.546 177.654 177.584 -0.793 0.000 1.324 169 A CA -0.708 50.805 52.037 -0.875 0.000 0.983 169 A CB -0.014 18.348 19.000 -1.064 0.000 1.142 169 A HN 0.418 nan 8.150 nan 0.000 0.541 170 V N 1.159 120.773 119.914 -0.500 0.000 2.125 170 V HA 0.365 4.485 4.120 -0.000 0.000 0.263 170 V C 0.467 176.506 176.094 -0.090 0.000 1.365 170 V CA -0.201 62.040 62.300 -0.098 0.000 1.276 170 V CB -1.468 30.382 31.823 0.044 0.000 1.350 170 V HN 0.618 nan 8.190 nan 0.000 0.487 171 F N 1.600 121.587 119.950 0.062 0.000 2.098 171 F HA 0.090 4.617 4.527 -0.001 0.000 0.294 171 F C 2.098 177.925 175.800 0.046 0.000 1.107 171 F CA 1.323 59.347 58.000 0.040 0.000 1.234 171 F CB -0.495 38.523 39.000 0.029 0.000 1.002 171 F HN 0.489 nan 8.300 nan 0.000 0.472 172 S N 1.706 117.562 115.700 0.260 0.000 2.546 172 S HA 0.025 4.495 4.470 -0.000 0.000 0.290 172 S C -1.798 172.871 174.600 0.115 0.000 1.262 172 S CA -1.034 57.260 58.200 0.157 0.000 1.083 172 S CB 0.498 63.773 63.200 0.125 0.000 0.859 172 S HN -0.129 nan 8.310 nan 0.000 0.495 173 P HA 0.104 nan 4.420 nan 0.000 0.245 173 P C -0.842 176.503 177.300 0.076 0.000 1.212 173 P CA 0.235 63.375 63.100 0.067 0.000 0.774 173 P CB 0.188 31.916 31.700 0.047 0.000 0.999 174 V N 1.190 121.155 119.914 0.085 0.000 2.398 174 V HA 0.224 4.343 4.120 -0.000 0.000 0.286 174 V C 1.338 177.492 176.094 0.099 0.000 1.026 174 V CA -0.606 61.756 62.300 0.103 0.000 0.868 174 V CB 1.902 33.781 31.823 0.094 0.000 0.982 174 V HN -0.014 nan 8.190 nan 0.000 0.443 175 R N 3.953 124.527 120.500 0.124 0.000 2.052 175 R HA 0.173 4.512 4.340 -0.000 0.000 0.224 175 R C 0.608 176.946 176.300 0.064 0.000 1.149 175 R CA 0.851 56.995 56.100 0.072 0.000 0.962 175 R CB -0.244 30.085 30.300 0.049 0.000 0.856 175 R HN 0.801 nan 8.270 nan 0.000 0.433 176 R N 0.157 120.758 120.500 0.168 0.000 2.774 176 R HA 0.648 4.988 4.340 -0.000 0.000 0.272 176 R C -0.905 175.630 176.300 0.391 0.000 1.000 176 R CA -0.988 55.217 56.100 0.174 0.000 0.906 176 R CB 2.035 32.321 30.300 -0.023 0.000 1.227 176 R HN -0.054 nan 8.270 nan 0.000 0.468 177 V N -2.204 117.886 119.914 0.294 0.000 2.709 177 V HA 0.977 5.097 4.120 -0.000 0.000 0.308 177 V C -0.701 175.589 176.094 0.326 0.000 1.062 177 V CA -0.768 61.701 62.300 0.282 0.000 0.901 177 V CB 1.489 33.384 31.823 0.120 0.000 1.003 177 V HN 1.085 nan 8.190 nan 0.000 0.425 178 A N 5.049 128.100 122.820 0.384 0.000 2.398 178 A HA 0.982 5.301 4.320 -0.000 0.000 0.301 178 A C -0.995 176.872 177.584 0.472 0.000 1.041 178 A CA -0.621 51.681 52.037 0.442 0.000 0.711 178 A CB 1.531 20.811 19.000 0.466 0.000 1.240 178 A HN 1.899 nan 8.150 nan 0.000 0.420 179 F N 0.173 120.197 119.950 0.123 0.000 2.588 179 F HA 0.821 5.348 4.527 -0.000 0.000 0.310 179 F C -0.527 175.325 175.800 0.088 0.000 1.082 179 F CA -0.877 57.186 58.000 0.104 0.000 0.929 179 F CB 1.698 40.756 39.000 0.096 0.000 1.254 179 F HN 0.486 nan 8.300 nan 0.000 0.455 180 Q N 2.414 122.175 119.800 -0.064 0.000 2.372 180 Q HA 0.522 4.862 4.340 -0.000 0.000 0.273 180 Q C -1.474 174.468 176.000 -0.097 0.000 1.078 180 Q CA -1.240 54.463 55.803 -0.167 0.000 0.806 180 Q CB 3.541 32.248 28.738 -0.052 0.000 1.332 180 Q HN 0.692 nan 8.270 nan 0.000 0.435 181 V N 2.723 122.559 119.914 -0.130 0.000 2.250 181 V HA 0.197 4.316 4.120 -0.000 0.000 0.268 181 V C -0.404 175.671 176.094 -0.030 0.000 1.043 181 V CA -0.351 61.920 62.300 -0.049 0.000 0.814 181 V CB 0.733 32.522 31.823 -0.057 0.000 1.072 181 V HN 0.662 nan 8.190 nan 0.000 0.451 182 E N 1.918 122.114 120.200 -0.008 0.000 2.250 182 E HA 0.442 4.791 4.350 -0.000 0.000 0.269 182 E C -1.059 175.546 176.600 0.009 0.000 1.018 182 E CA -0.950 55.447 56.400 -0.004 0.000 0.873 182 E CB 1.279 30.978 29.700 -0.001 0.000 1.134 182 E HN 0.428 nan 8.360 nan 0.000 0.403 183 D N 0.727 121.131 120.400 0.008 0.000 2.304 183 D HA 0.226 4.866 4.640 -0.000 0.000 0.247 183 D C -0.391 175.918 176.300 0.015 0.000 1.089 183 D CA 0.149 54.157 54.000 0.014 0.000 0.910 183 D CB 1.513 42.319 40.800 0.011 0.000 1.199 183 D HN 0.243 nan 8.370 nan 0.000 0.426 184 T N -0.458 114.108 114.554 0.019 0.000 2.906 184 T HA 0.473 4.823 4.350 -0.000 0.000 0.295 184 T C -0.916 173.793 174.700 0.015 0.000 1.075 184 T CA -1.009 61.101 62.100 0.016 0.000 1.005 184 T CB 1.262 70.142 68.868 0.020 0.000 1.136 184 T HN 0.413 nan 8.240 nan 0.000 0.498 185 R N 3.176 123.683 120.500 0.011 0.000 2.368 185 R HA 0.729 5.068 4.340 -0.000 0.000 0.302 185 R C -1.544 174.762 176.300 0.009 0.000 1.002 185 R CA -0.695 55.411 56.100 0.010 0.000 0.929 185 R CB 0.825 31.129 30.300 0.006 0.000 1.073 185 R HN 0.559 nan 8.270 nan 0.000 0.464 186 L N 5.388 126.617 121.223 0.009 0.000 2.518 186 L HA 0.313 4.652 4.340 -0.000 0.000 0.262 186 L C 0.926 177.800 176.870 0.007 0.000 0.982 186 L CA 0.112 54.956 54.840 0.008 0.000 0.873 186 L CB 1.702 43.766 42.059 0.009 0.000 1.198 186 L HN 1.049 nan 8.230 nan 0.000 0.427 187 G N 2.507 111.310 108.800 0.005 0.000 3.515 187 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.339 187 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.339 187 G C 0.914 175.817 174.900 0.005 0.000 1.554 187 G CA 1.680 46.782 45.100 0.004 0.000 1.684 187 G HN 0.681 nan 8.290 nan 0.000 1.168 188 Q N 0.483 120.286 119.800 0.005 0.000 1.942 188 Q HA -0.072 4.268 4.340 -0.000 0.000 0.203 188 Q C 1.409 177.413 176.000 0.008 0.000 0.987 188 Q CA 1.656 57.462 55.803 0.006 0.000 0.844 188 Q CB -0.095 28.646 28.738 0.006 0.000 0.911 188 Q HN 0.762 nan 8.270 nan 0.000 0.423 189 R N 0.191 120.697 120.500 0.009 0.000 2.393 189 R HA 0.352 4.692 4.340 -0.000 0.000 0.310 189 R C 0.165 176.472 176.300 0.013 0.000 0.968 189 R CA -0.223 55.884 56.100 0.012 0.000 0.867 189 R CB 1.050 31.359 30.300 0.015 0.000 1.124 189 R HN -0.141 nan 8.270 nan 0.000 0.450 190 T N 0.045 114.607 114.554 0.013 0.000 3.065 190 T HA -0.072 4.278 4.350 -0.000 0.000 0.252 190 T C -0.133 174.577 174.700 0.017 0.000 1.099 190 T CA 0.389 62.497 62.100 0.013 0.000 1.063 190 T CB -0.239 68.635 68.868 0.010 0.000 0.948 190 T HN 0.764 nan 8.240 nan 0.000 0.506 191 D N 2.056 122.467 120.400 0.019 0.000 2.489 191 D HA 0.337 4.977 4.640 -0.000 0.000 0.237 191 D C -0.380 175.939 176.300 0.032 0.000 1.212 191 D CA 0.006 54.020 54.000 0.023 0.000 1.058 191 D CB -0.523 40.291 40.800 0.023 0.000 1.098 191 D HN 0.269 nan 8.370 nan 0.000 0.509 192 L N 0.981 122.223 121.223 0.032 0.000 2.371 192 L HA 0.463 4.803 4.340 -0.000 0.000 0.262 192 L C -0.445 176.453 176.870 0.047 0.000 1.006 192 L CA -1.239 53.626 54.840 0.042 0.000 0.818 192 L CB 2.146 44.225 42.059 0.033 0.000 1.354 192 L HN 0.059 nan 8.230 nan 0.000 0.415 193 D N 1.406 121.846 120.400 0.065 0.000 2.163 193 D HA 0.407 5.047 4.640 -0.000 0.000 0.248 193 D C -0.654 175.687 176.300 0.068 0.000 1.035 193 D CA -0.373 53.670 54.000 0.072 0.000 0.872 193 D CB 1.580 42.446 40.800 0.110 0.000 1.183 193 D HN 0.153 nan 8.370 nan 0.000 0.445 194 K N 2.676 123.113 120.400 0.062 0.000 2.579 194 K HA 0.351 4.671 4.320 -0.000 0.000 0.250 194 K C -1.831 174.816 176.600 0.078 0.000 0.952 194 K CA -0.820 55.505 56.287 0.063 0.000 0.857 194 K CB 1.178 33.704 32.500 0.043 0.000 1.123 194 K HN 0.273 nan 8.250 nan 0.000 0.433 195 L N 4.481 125.770 121.223 0.109 0.000 2.265 195 L HA 0.439 4.778 4.340 -0.000 0.000 0.289 195 L C -0.780 176.186 176.870 0.160 0.000 1.033 195 L CA 0.137 55.062 54.840 0.141 0.000 0.814 195 L CB 1.225 43.390 42.059 0.177 0.000 1.203 195 L HN 0.686 nan 8.230 nan 0.000 0.423 196 T N 3.580 118.223 114.554 0.148 0.000 2.815 196 T HA 0.577 4.927 4.350 -0.000 0.000 0.289 196 T C -0.683 174.135 174.700 0.197 0.000 1.000 196 T CA -0.601 61.588 62.100 0.148 0.000 0.958 196 T CB 0.927 69.839 68.868 0.075 0.000 0.944 196 T HN 0.653 nan 8.240 nan 0.000 0.442 197 L N 4.482 125.858 121.223 0.255 0.000 2.325 197 L HA 0.709 5.049 4.340 -0.000 0.000 0.281 197 L C -0.235 176.774 176.870 0.232 0.000 1.004 197 L CA -0.991 54.020 54.840 0.285 0.000 0.823 197 L CB 1.212 43.450 42.059 0.300 0.000 1.236 197 L HN 0.767 nan 8.230 nan 0.000 0.415 198 R N 5.749 126.322 120.500 0.120 0.000 2.346 198 R HA 0.660 5.000 4.340 -0.000 0.000 0.311 198 R C -1.213 174.961 176.300 -0.210 0.000 0.983 198 R CA -0.826 55.220 56.100 -0.090 0.000 0.880 198 R CB 1.447 31.664 30.300 -0.138 0.000 1.100 198 R HN 0.437 nan 8.270 nan 0.000 0.453 199 I N 2.170 122.599 120.570 -0.235 0.000 2.569 199 I HA 0.402 4.571 4.170 -0.000 0.000 0.296 199 I C -0.388 175.527 176.117 -0.336 0.000 1.028 199 I CA -1.051 60.174 61.300 -0.124 0.000 1.082 199 I CB 1.786 39.885 38.000 0.165 0.000 1.264 199 I HN 0.614 nan 8.210 nan 0.000 0.429 200 W N 4.421 125.746 121.300 0.042 0.000 2.532 200 W HA 0.488 5.148 4.660 -0.001 0.000 0.321 200 W C -0.539 175.993 176.519 0.020 0.000 1.037 200 W CA -0.378 56.956 57.345 -0.019 0.000 1.220 200 W CB 2.363 31.758 29.460 -0.110 0.000 1.361 200 W HN 0.394 nan 8.180 nan 0.000 0.468 201 T N -0.161 114.524 114.554 0.218 0.000 2.908 201 T HA 0.090 4.440 4.350 -0.000 0.000 0.290 201 T C 0.867 175.639 174.700 0.120 0.000 1.034 201 T CA -0.626 61.562 62.100 0.146 0.000 1.010 201 T CB 2.155 71.091 68.868 0.113 0.000 1.068 201 T HN 0.407 nan 8.240 nan 0.000 0.481 202 D N 0.042 120.492 120.400 0.084 0.000 2.348 202 D HA 0.108 4.747 4.640 -0.000 0.000 0.216 202 D C 1.531 177.858 176.300 0.046 0.000 0.970 202 D CA 1.032 55.066 54.000 0.058 0.000 0.889 202 D CB -0.281 40.542 40.800 0.037 0.000 0.912 202 D HN 0.977 nan 8.370 nan 0.000 0.524 203 G N -0.124 108.705 108.800 0.049 0.000 2.352 203 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.204 203 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.204 203 G C 1.129 176.041 174.900 0.019 0.000 1.004 203 G CA 0.682 45.804 45.100 0.037 0.000 0.648 203 G HN 0.432 nan 8.290 nan 0.000 0.491 204 S N -0.110 115.594 115.700 0.005 0.000 2.374 204 S HA 0.147 4.616 4.470 -0.000 0.000 0.227 204 S C 1.312 175.910 174.600 -0.003 0.000 1.037 204 S CA 2.859 61.048 58.200 -0.017 0.000 1.024 204 S CB -0.428 62.749 63.200 -0.039 0.000 0.861 204 S HN 1.981 nan 8.310 nan 0.000 0.456 205 V N -2.681 117.243 119.914 0.017 0.000 3.160 205 V HA 0.728 4.848 4.120 -0.000 0.000 0.310 205 V C -0.109 176.012 176.094 0.045 0.000 1.181 205 V CA -0.758 61.557 62.300 0.025 0.000 1.047 205 V CB 1.237 33.073 31.823 0.022 0.000 1.068 205 V HN 0.060 nan 8.190 nan 0.000 0.441 206 T N 1.471 116.056 114.554 0.051 0.000 2.927 206 T HA 0.533 4.883 4.350 -0.000 0.000 0.281 206 T C -1.912 172.848 174.700 0.101 0.000 0.998 206 T CA -1.307 60.838 62.100 0.076 0.000 1.019 206 T CB 1.720 70.634 68.868 0.077 0.000 1.061 206 T HN 0.759 nan 8.240 nan 0.000 0.518 207 P HA -0.061 nan 4.420 nan 0.000 0.215 207 P C 1.524 178.931 177.300 0.177 0.000 1.157 207 P CA 0.500 63.740 63.100 0.233 0.000 0.868 207 P CB 0.087 31.999 31.700 0.354 0.000 0.788 208 L N -0.113 121.234 121.223 0.208 0.000 2.017 208 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 208 L C 2.058 178.896 176.870 -0.053 0.000 1.073 208 L CA 2.020 56.861 54.840 0.002 0.000 0.745 208 L CB -1.267 40.868 42.059 0.126 0.000 0.894 208 L HN -0.139 nan 8.230 nan 0.000 0.432 209 E N -0.510 119.692 120.200 0.004 0.000 2.077 209 E HA -0.180 4.169 4.350 -0.000 0.000 0.193 209 E C 2.231 178.814 176.600 -0.030 0.000 0.989 209 E CA 1.434 57.827 56.400 -0.011 0.000 0.800 209 E CB -0.486 29.219 29.700 0.008 0.000 0.746 209 E HN 0.591 nan 8.360 nan 0.000 0.452 210 A N 0.701 123.512 122.820 -0.014 0.000 1.883 210 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 210 A C 2.149 179.698 177.584 -0.058 0.000 1.186 210 A CA 1.368 53.396 52.037 -0.016 0.000 0.624 210 A CB -0.771 18.241 19.000 0.019 0.000 0.822 210 A HN 0.253 nan 8.150 nan 0.000 0.444 211 L N 0.470 121.627 121.223 -0.110 0.000 1.989 211 L HA -0.223 4.116 4.340 -0.000 0.000 0.211 211 L C 1.973 178.745 176.870 -0.163 0.000 1.071 211 L CA 2.562 57.295 54.840 -0.179 0.000 0.749 211 L CB -1.113 40.719 42.059 -0.377 0.000 0.890 211 L HN 0.461 nan 8.230 nan 0.000 0.431 212 N N -1.160 117.445 118.700 -0.157 0.000 2.069 212 N HA -0.242 4.498 4.740 -0.000 0.000 0.191 212 N C 1.844 177.300 175.510 -0.090 0.000 1.031 212 N CA 1.383 54.356 53.050 -0.129 0.000 0.852 212 N CB -0.212 38.216 38.487 -0.098 0.000 1.018 212 N HN 0.332 nan 8.380 nan 0.000 0.423 213 Q N 0.286 120.046 119.800 -0.066 0.000 2.096 213 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 213 Q C 1.949 177.918 176.000 -0.052 0.000 0.982 213 Q CA 1.672 57.448 55.803 -0.045 0.000 0.850 213 Q CB -0.583 28.138 28.738 -0.029 0.000 0.901 213 Q HN 0.445 nan 8.270 nan 0.000 0.422 214 A N -0.081 122.701 122.820 -0.064 0.000 1.834 214 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 214 A C 2.222 179.758 177.584 -0.080 0.000 1.203 214 A CA 2.512 54.506 52.037 -0.072 0.000 0.621 214 A CB -1.554 17.400 19.000 -0.076 0.000 0.841 214 A HN 0.430 nan 8.150 nan 0.000 0.446 215 V N -0.755 119.104 119.914 -0.092 0.000 2.370 215 V HA -0.333 3.786 4.120 -0.000 0.000 0.252 215 V C 2.281 178.335 176.094 -0.066 0.000 1.068 215 V CA 3.136 65.383 62.300 -0.089 0.000 1.061 215 V CB -1.167 30.583 31.823 -0.120 0.000 0.656 215 V HN 0.689 nan 8.190 nan 0.000 0.455 216 E N 1.349 121.513 120.200 -0.060 0.000 2.017 216 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 216 E C 2.014 178.604 176.600 -0.017 0.000 0.997 216 E CA 2.285 58.661 56.400 -0.039 0.000 0.804 216 E CB -0.715 28.965 29.700 -0.035 0.000 0.757 216 E HN 0.496 nan 8.360 nan 0.000 0.448 217 I N 0.594 121.150 120.570 -0.022 0.000 2.248 217 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 217 I C 2.482 178.564 176.117 -0.059 0.000 1.107 217 I CA 1.026 62.321 61.300 -0.009 0.000 1.373 217 I CB -1.039 36.925 38.000 -0.060 0.000 1.055 217 I HN 0.269 nan 8.210 nan 0.000 0.418 218 L N 0.559 121.729 121.223 -0.088 0.000 2.044 218 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 218 L C 2.800 179.684 176.870 0.025 0.000 1.075 218 L CA 1.558 56.350 54.840 -0.080 0.000 0.747 218 L CB -0.568 41.456 42.059 -0.058 0.000 0.903 218 L HN 0.066 nan 8.230 nan 0.000 0.435 219 R N -0.276 120.231 120.500 0.012 0.000 2.097 219 R HA -0.256 4.083 4.340 -0.000 0.000 0.236 219 R C 2.305 178.611 176.300 0.010 0.000 1.135 219 R CA 2.175 58.283 56.100 0.014 0.000 0.934 219 R CB -0.462 29.828 30.300 -0.016 0.000 0.846 219 R HN 0.514 nan 8.270 nan 0.000 0.431 220 E N -0.813 119.398 120.200 0.018 0.000 2.130 220 E HA -0.254 4.095 4.350 -0.000 0.000 0.196 220 E C 1.719 178.252 176.600 -0.111 0.000 0.998 220 E CA 1.709 58.073 56.400 -0.060 0.000 0.806 220 E CB -0.006 29.722 29.700 0.046 0.000 0.738 220 E HN 0.480 nan 8.360 nan 0.000 0.459 221 H N -0.245 118.801 119.070 -0.041 0.000 2.403 221 H HA 0.032 4.588 4.556 -0.000 0.000 0.298 221 H C 1.995 177.243 175.328 -0.133 0.000 1.059 221 H CA 0.928 57.012 56.048 0.061 0.000 1.363 221 H CB -0.072 29.718 29.762 0.046 0.000 1.410 221 H HN 0.136 nan 8.280 nan 0.000 0.528 222 L N -0.317 120.953 121.223 0.079 0.000 2.127 222 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 222 L C 2.057 178.994 176.870 0.112 0.000 1.089 222 L CA 1.538 56.486 54.840 0.179 0.000 0.757 222 L CB -0.482 41.695 42.059 0.197 0.000 0.899 222 L HN 0.305 nan 8.230 nan 0.000 0.434 223 T N -1.602 112.905 114.554 -0.078 0.000 2.867 223 T HA -0.168 4.181 4.350 -0.000 0.000 0.268 223 T C 1.469 176.061 174.700 -0.180 0.000 1.057 223 T CA 0.875 62.892 62.100 -0.137 0.000 1.136 223 T CB -0.277 68.431 68.868 -0.267 0.000 0.874 223 T HN 0.215 nan 8.240 nan 0.000 0.466 224 Y N 0.283 120.440 120.300 -0.238 0.000 2.716 224 Y HA 0.082 4.631 4.550 -0.001 0.000 0.302 224 Y C 1.205 176.954 175.900 -0.251 0.000 1.160 224 Y CA -0.183 57.742 58.100 -0.291 0.000 1.362 224 Y CB -1.101 37.112 38.460 -0.412 0.000 0.988 224 Y HN 0.341 nan 8.280 nan 0.000 0.546 225 F N -1.119 118.898 119.950 0.111 0.000 2.731 225 F HA -0.027 4.500 4.527 -0.001 0.000 0.304 225 F C 2.115 177.942 175.800 0.044 0.000 1.133 225 F CA 0.120 58.162 58.000 0.071 0.000 1.380 225 F CB -0.162 38.871 39.000 0.055 0.000 1.079 225 F HN 0.039 nan 8.300 nan 0.000 0.550 226 S N -0.199 115.609 115.700 0.179 0.000 2.338 226 S HA -0.114 4.356 4.470 -0.000 0.000 0.218 226 S C 0.686 175.339 174.600 0.087 0.000 1.032 226 S CA 0.617 58.882 58.200 0.107 0.000 0.999 226 S CB -0.519 62.712 63.200 0.052 0.000 0.905 226 S HN 0.299 nan 8.310 nan 0.000 0.439 227 N N 3.467 122.214 118.700 0.078 0.000 2.439 227 N HA 0.422 5.162 4.740 -0.000 0.000 0.249 227 N C -2.672 172.873 175.510 0.059 0.000 1.003 227 N CA -0.926 52.159 53.050 0.058 0.000 0.942 227 N CB 1.047 39.560 38.487 0.043 0.000 1.115 227 N HN 0.309 nan 8.380 nan 0.000 0.505 228 P HA 0.188 nan 4.420 nan 0.000 0.275 228 P C -0.383 176.937 177.300 0.033 0.000 1.270 228 P CA -0.072 63.055 63.100 0.045 0.000 0.791 228 P CB 0.787 32.508 31.700 0.036 0.000 1.089 229 Q N 0.000 119.817 119.800 0.028 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 229 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481