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 1led_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTVNFTYPDF WSYSLKNGTE ITFLGDATRI PGALQLTKTD ANGNPVRSSA DATA SEQUENCE GQASYSEPVF LWDSTGKAAS FYTSFTFLLK NYGAPTADGL AFFLAPVDSS DATA SEQUENCE VKDYGGFLGL FRHETAADPS KNQVVAVEFD TWINKDWNDP PYPHIGIDVN DATA SEQUENCE SIVSVATTRW ENDDAYGSSI ATAHITYDAR SKILTVLLSY EHGRDYILSH DATA SEQUENCE VVDLAKVLPQ KVRIGFSAGV GYDEVTYILS WHFFSTLDGT NK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.507 175.510 -0.005 0.000 1.280 2 N CA 0.000 52.943 53.050 -0.179 0.000 0.885 2 N CB 0.000 38.215 38.487 -0.453 0.000 1.341 3 T N -1.054 113.505 114.554 0.009 0.000 2.932 3 T HA 0.746 5.097 4.350 0.001 0.000 0.289 3 T C -0.320 174.390 174.700 0.016 0.000 1.039 3 T CA -0.561 61.552 62.100 0.021 0.000 1.024 3 T CB 2.576 71.403 68.868 -0.068 0.000 1.090 3 T HN -0.193 nan 8.240 nan 0.000 0.496 4 V N 2.295 122.219 119.914 0.017 0.000 2.628 4 V HA 0.695 4.815 4.120 0.001 0.000 0.306 4 V C -0.544 175.521 176.094 -0.047 0.000 1.045 4 V CA -0.860 61.477 62.300 0.062 0.000 0.905 4 V CB 1.683 33.599 31.823 0.154 0.000 0.997 4 V HN 1.022 nan 8.190 nan 0.000 0.436 5 N N 3.846 122.556 118.700 0.017 0.000 2.581 5 N HA 0.523 5.263 4.740 0.001 0.000 0.279 5 N C -1.318 174.224 175.510 0.053 0.000 1.124 5 N CA -0.463 52.594 53.050 0.013 0.000 0.833 5 N CB 1.271 39.856 38.487 0.164 0.000 1.338 5 N HN 0.543 nan 8.380 nan 0.000 0.533 6 F N -0.198 119.670 119.950 -0.137 0.000 2.599 6 F HA 0.820 5.347 4.527 0.001 0.000 0.311 6 F C -0.881 174.829 175.800 -0.151 0.000 1.076 6 F CA -0.738 57.129 58.000 -0.222 0.000 0.937 6 F CB 1.746 40.499 39.000 -0.412 0.000 1.282 6 F HN 0.027 nan 8.300 nan 0.000 0.460 7 T N 1.971 116.540 114.554 0.024 0.000 3.011 7 T HA 0.414 4.765 4.350 0.001 0.000 0.303 7 T C -1.899 172.695 174.700 -0.176 0.000 0.997 7 T CA -0.505 61.622 62.100 0.045 0.000 1.007 7 T CB 0.668 69.576 68.868 0.067 0.000 1.017 7 T HN 0.527 nan 8.240 nan 0.000 0.443 8 Y N 3.291 123.710 120.300 0.199 0.000 2.464 8 Y HA 0.338 4.888 4.550 0.000 0.000 0.326 8 Y C -1.984 173.847 175.900 -0.116 0.000 0.969 8 Y CA -2.444 55.650 58.100 -0.009 0.000 1.270 8 Y CB 1.450 39.806 38.460 -0.172 0.000 1.103 8 Y HN 0.462 nan 8.280 nan 0.000 0.491 9 P HA -0.057 nan 4.420 nan 0.000 0.221 9 P C -0.708 176.590 177.300 -0.004 0.000 1.150 9 P CA 1.302 64.421 63.100 0.032 0.000 0.800 9 P CB 0.422 32.153 31.700 0.051 0.000 0.787 10 D N -3.808 116.536 120.400 -0.093 0.000 2.692 10 D HA 0.218 4.859 4.640 0.001 0.000 0.290 10 D C -1.137 174.950 176.300 -0.354 0.000 1.281 10 D CA -0.674 53.250 54.000 -0.127 0.000 0.804 10 D CB -0.287 40.612 40.800 0.166 0.000 1.331 10 D HN -0.271 nan 8.370 nan 0.000 0.432 11 F N -0.296 119.608 119.950 -0.076 0.000 2.908 11 F HA 0.358 4.885 4.527 0.000 0.000 0.328 11 F C 0.270 175.968 175.800 -0.171 0.000 1.211 11 F CA -0.934 57.020 58.000 -0.076 0.000 1.291 11 F CB 0.098 39.041 39.000 -0.096 0.000 0.962 11 F HN 0.366 nan 8.300 nan 0.000 0.505 12 W N -0.596 120.864 121.300 0.266 0.000 2.721 12 W HA -0.003 4.657 4.660 0.001 0.000 0.245 12 W C 1.621 178.310 176.519 0.283 0.000 1.276 12 W CA 0.385 57.885 57.345 0.258 0.000 1.342 12 W CB 0.173 29.735 29.460 0.169 0.000 1.135 12 W HN -0.018 nan 8.180 nan 0.000 0.654 13 S N 0.831 116.742 115.700 0.351 0.000 3.700 13 S HA 0.023 4.493 4.470 0.001 0.000 0.192 13 S C 0.712 175.430 174.600 0.197 0.000 1.430 13 S CA -0.786 57.543 58.200 0.216 0.000 0.999 13 S CB -0.973 62.344 63.200 0.194 0.000 1.411 13 S HN 0.371 nan 8.310 nan 0.000 0.491 14 Y N 0.581 120.963 120.300 0.136 0.000 2.632 14 Y HA 0.325 4.875 4.550 0.000 0.000 0.301 14 Y C 1.799 177.729 175.900 0.051 0.000 1.172 14 Y CA 0.230 58.373 58.100 0.072 0.000 1.328 14 Y CB -0.443 38.036 38.460 0.033 0.000 1.016 14 Y HN 0.467 nan 8.280 nan 0.000 0.529 15 S N 0.162 115.745 115.700 -0.195 0.000 2.593 15 S HA 0.170 4.641 4.470 0.001 0.000 0.217 15 S C 0.559 175.154 174.600 -0.009 0.000 0.966 15 S CA -0.402 57.713 58.200 -0.141 0.000 0.914 15 S CB -0.513 62.527 63.200 -0.266 0.000 0.776 15 S HN 0.336 nan 8.310 nan 0.000 0.523 16 L N 2.736 123.986 121.223 0.045 0.000 2.490 16 L HA 0.106 4.447 4.340 0.001 0.000 0.274 16 L C 0.511 177.422 176.870 0.069 0.000 1.201 16 L CA 0.515 55.394 54.840 0.064 0.000 0.869 16 L CB 0.396 42.512 42.059 0.095 0.000 1.123 16 L HN 0.025 nan 8.230 nan 0.000 0.484 17 K N 2.596 123.027 120.400 0.051 0.000 2.448 17 K HA -0.017 4.303 4.320 0.001 0.000 0.278 17 K C 0.067 176.715 176.600 0.080 0.000 1.009 17 K CA -0.316 56.001 56.287 0.049 0.000 0.995 17 K CB 0.174 32.691 32.500 0.028 0.000 0.917 17 K HN 0.484 nan 8.250 nan 0.000 0.481 18 N N 1.202 119.961 118.700 0.098 0.000 2.357 18 N HA -0.085 4.655 4.740 0.001 0.000 0.257 18 N C 0.892 176.448 175.510 0.078 0.000 1.250 18 N CA 1.790 54.939 53.050 0.164 0.000 0.862 18 N CB 0.293 38.868 38.487 0.147 0.000 1.066 18 N HN 0.729 nan 8.380 nan 0.000 0.468 19 G N 1.479 110.307 108.800 0.046 0.000 2.199 19 G HA2 -0.346 3.615 3.960 0.001 0.000 0.254 19 G HA3 -0.346 3.615 3.960 0.001 0.000 0.254 19 G C 0.971 175.834 174.900 -0.062 0.000 0.982 19 G CA 1.193 46.274 45.100 -0.032 0.000 0.632 19 G HN 0.867 nan 8.290 nan 0.000 0.529 20 T N -2.873 111.660 114.554 -0.035 0.000 2.866 20 T HA 0.283 4.633 4.350 0.001 0.000 0.250 20 T C 1.745 176.385 174.700 -0.100 0.000 1.033 20 T CA 1.632 63.700 62.100 -0.053 0.000 1.145 20 T CB 0.110 68.972 68.868 -0.010 0.000 0.866 20 T HN 0.370 nan 8.240 nan 0.000 0.434 21 E N -0.006 120.150 120.200 -0.073 0.000 2.228 21 E HA 0.387 4.737 4.350 0.001 0.000 0.197 21 E C 0.167 176.654 176.600 -0.188 0.000 0.909 21 E CA 0.122 56.460 56.400 -0.103 0.000 0.911 21 E CB 0.670 30.409 29.700 0.065 0.000 0.887 21 E HN 0.459 nan 8.360 nan 0.000 0.481 22 I N 1.130 121.610 120.570 -0.151 0.000 2.545 22 I HA 0.237 4.407 4.170 0.001 0.000 0.292 22 I C -0.638 175.272 176.117 -0.345 0.000 1.040 22 I CA -0.520 60.621 61.300 -0.264 0.000 1.068 22 I CB 2.349 40.135 38.000 -0.358 0.000 1.251 22 I HN -0.145 nan 8.210 nan 0.000 0.424 23 T N 5.558 119.881 114.554 -0.384 0.000 2.794 23 T HA 0.546 4.896 4.350 0.001 0.000 0.280 23 T C -0.637 173.822 174.700 -0.402 0.000 0.987 23 T CA -0.272 61.672 62.100 -0.260 0.000 0.993 23 T CB 0.552 69.332 68.868 -0.147 0.000 0.939 23 T HN 0.109 nan 8.240 nan 0.000 0.449 24 F N 2.941 122.865 119.950 -0.043 0.000 2.436 24 F HA 0.592 5.120 4.527 0.001 0.000 0.340 24 F C 0.118 175.896 175.800 -0.037 0.000 1.113 24 F CA -1.044 56.931 58.000 -0.043 0.000 1.022 24 F CB 0.927 39.895 39.000 -0.053 0.000 1.128 24 F HN 0.184 nan 8.300 nan 0.000 0.466 25 L N 2.136 123.418 121.223 0.098 0.000 2.341 25 L HA 0.802 5.142 4.340 0.001 0.000 0.267 25 L C 0.751 177.643 176.870 0.036 0.000 1.009 25 L CA -0.735 54.130 54.840 0.042 0.000 0.819 25 L CB 1.641 43.696 42.059 -0.007 0.000 1.323 25 L HN 0.853 nan 8.230 nan 0.000 0.425 26 G N 1.521 110.331 108.800 0.017 0.000 2.591 26 G HA2 -0.300 3.661 3.960 0.001 0.000 0.298 26 G HA3 -0.300 3.661 3.960 0.001 0.000 0.298 26 G C 0.247 175.157 174.900 0.017 0.000 1.195 26 G CA 0.448 45.556 45.100 0.013 0.000 0.989 26 G HN 0.703 nan 8.290 nan 0.000 0.551 27 D N 2.111 122.519 120.400 0.012 0.000 2.328 27 D HA 0.459 5.099 4.640 0.001 0.000 0.221 27 D C 1.305 177.603 176.300 -0.004 0.000 1.072 27 D CA 0.891 54.889 54.000 -0.004 0.000 0.850 27 D CB -0.053 40.737 40.800 -0.016 0.000 0.922 27 D HN 0.820 nan 8.370 nan 0.000 0.516 28 A N 0.352 123.194 122.820 0.037 0.000 2.401 28 A HA 0.449 4.769 4.320 0.001 0.000 0.259 28 A C 0.502 178.128 177.584 0.069 0.000 1.103 28 A CA 0.072 52.158 52.037 0.083 0.000 0.789 28 A CB 0.720 19.828 19.000 0.179 0.000 1.035 28 A HN 0.038 nan 8.150 nan 0.000 0.491 29 T N 1.092 115.620 114.554 -0.044 0.000 2.903 29 T HA 0.509 4.859 4.350 0.001 0.000 0.299 29 T C -0.460 173.930 174.700 -0.517 0.000 1.093 29 T CA -0.726 61.171 62.100 -0.339 0.000 1.002 29 T CB 0.974 69.713 68.868 -0.214 0.000 1.127 29 T HN 0.795 nan 8.240 nan 0.000 0.488 30 R N 3.467 123.416 120.500 -0.919 0.000 2.265 30 R HA 0.637 4.977 4.340 0.001 0.000 0.314 30 R C -0.013 176.115 176.300 -0.286 0.000 1.053 30 R CA -0.440 55.307 56.100 -0.588 0.000 0.931 30 R CB 0.116 30.037 30.300 -0.631 0.000 1.024 30 R HN 0.685 nan 8.270 nan 0.000 0.457 31 I N 0.852 121.306 120.570 -0.195 0.000 2.957 31 I HA 0.608 4.778 4.170 0.001 0.000 0.310 31 I C -2.504 173.438 176.117 -0.293 0.000 1.063 31 I CA -3.642 57.529 61.300 -0.216 0.000 1.033 31 I CB 2.253 40.176 38.000 -0.129 0.000 1.230 31 I HN 0.439 nan 8.210 nan 0.000 0.447 32 P HA 0.127 nan 4.420 nan 0.000 0.258 32 P C 0.696 177.611 177.300 -0.641 0.000 1.187 32 P CA 1.148 63.986 63.100 -0.437 0.000 0.767 32 P CB 0.300 31.802 31.700 -0.330 0.000 0.770 33 G N 2.079 110.366 108.800 -0.856 0.000 2.199 33 G HA2 -0.022 3.939 3.960 0.001 0.000 0.254 33 G HA3 -0.022 3.939 3.960 0.001 0.000 0.254 33 G C 0.168 174.748 174.900 -0.533 0.000 0.982 33 G CA -0.014 44.181 45.100 -1.509 0.000 0.632 33 G HN 0.920 nan 8.290 nan 0.000 0.529 34 A N -0.790 121.880 122.820 -0.249 0.000 2.612 34 A HA 0.749 5.070 4.320 0.001 0.000 0.293 34 A C -0.806 176.696 177.584 -0.136 0.000 1.075 34 A CA -0.592 51.401 52.037 -0.074 0.000 0.680 34 A CB 0.856 19.858 19.000 0.003 0.000 1.279 34 A HN 0.862 nan 8.150 nan 0.000 0.411 35 L N 1.582 122.681 121.223 -0.206 0.000 2.257 35 L HA 0.463 4.803 4.340 0.001 0.000 0.290 35 L C 0.336 177.185 176.870 -0.034 0.000 1.044 35 L CA -0.241 54.511 54.840 -0.146 0.000 0.810 35 L CB 1.296 43.168 42.059 -0.312 0.000 1.193 35 L HN 0.857 nan 8.230 nan 0.000 0.425 36 Q N 2.898 122.701 119.800 0.005 0.000 2.274 36 Q HA 0.306 4.646 4.340 0.001 0.000 0.256 36 Q C 0.363 176.311 176.000 -0.087 0.000 0.927 36 Q CA -0.445 55.322 55.803 -0.060 0.000 0.939 36 Q CB 1.520 30.251 28.738 -0.013 0.000 1.201 36 Q HN 0.739 nan 8.270 nan 0.000 0.426 37 L N 2.296 123.431 121.223 -0.147 0.000 2.307 37 L HA 0.107 4.448 4.340 0.001 0.000 0.211 37 L C 1.008 177.840 176.870 -0.063 0.000 1.099 37 L CA 0.603 55.396 54.840 -0.079 0.000 0.816 37 L CB -0.030 41.978 42.059 -0.086 0.000 0.952 37 L HN 0.685 nan 8.230 nan 0.000 0.455 38 T N -3.444 111.049 114.554 -0.102 0.000 2.888 38 T HA 0.322 4.673 4.350 0.001 0.000 0.288 38 T C -0.488 174.156 174.700 -0.092 0.000 1.063 38 T CA -0.881 61.170 62.100 -0.081 0.000 1.010 38 T CB 2.491 71.310 68.868 -0.081 0.000 1.214 38 T HN -0.132 nan 8.240 nan 0.000 0.533 39 K N 1.059 121.412 120.400 -0.078 0.000 2.270 39 K HA 0.469 4.789 4.320 0.001 0.000 0.276 39 K C -0.161 176.394 176.600 -0.075 0.000 1.023 39 K CA -0.322 55.922 56.287 -0.072 0.000 0.955 39 K CB 0.363 32.824 32.500 -0.065 0.000 0.975 39 K HN 0.912 nan 8.250 nan 0.000 0.471 40 T N 0.062 114.581 114.554 -0.058 0.000 2.916 40 T HA 0.297 4.647 4.350 0.001 0.000 0.292 40 T C -0.469 174.204 174.700 -0.045 0.000 1.055 40 T CA -1.131 60.938 62.100 -0.051 0.000 1.009 40 T CB 1.427 70.290 68.868 -0.009 0.000 1.118 40 T HN 0.629 nan 8.240 nan 0.000 0.497 41 D N 0.998 121.366 120.400 -0.053 0.000 2.447 41 D HA 0.483 5.124 4.640 0.001 0.000 0.265 41 D C 1.836 178.121 176.300 -0.026 0.000 1.250 41 D CA -0.259 53.716 54.000 -0.043 0.000 1.046 41 D CB -0.060 40.709 40.800 -0.052 0.000 1.095 41 D HN 0.659 nan 8.370 nan 0.000 0.555 42 A N 0.189 122.996 122.820 -0.021 0.000 1.940 42 A HA -0.320 4.001 4.320 0.001 0.000 0.221 42 A C 1.582 179.166 177.584 -0.000 0.000 1.190 42 A CA 2.209 54.239 52.037 -0.011 0.000 0.647 42 A CB -1.271 17.723 19.000 -0.010 0.000 0.821 42 A HN 0.679 nan 8.150 nan 0.000 0.457 43 N N -0.645 118.054 118.700 -0.001 0.000 2.434 43 N HA 0.339 5.080 4.740 0.001 0.000 0.196 43 N C 0.951 176.483 175.510 0.036 0.000 1.183 43 N CA 0.930 53.989 53.050 0.015 0.000 0.849 43 N CB 0.111 38.603 38.487 0.009 0.000 0.992 43 N HN 0.705 nan 8.380 nan 0.000 0.460 44 G N 0.112 108.933 108.800 0.035 0.000 2.153 44 G HA2 -0.341 3.620 3.960 0.001 0.000 0.252 44 G HA3 -0.341 3.620 3.960 0.001 0.000 0.252 44 G C -0.448 174.476 174.900 0.040 0.000 0.994 44 G CA -0.160 44.991 45.100 0.084 0.000 0.698 44 G HN 0.478 nan 8.290 nan 0.000 0.521 45 N N 1.577 120.232 118.700 -0.076 0.000 2.472 45 N HA 0.492 5.232 4.740 0.001 0.000 0.277 45 N C -2.653 172.719 175.510 -0.231 0.000 1.081 45 N CA -1.549 51.336 53.050 -0.276 0.000 0.973 45 N CB 1.237 39.564 38.487 -0.266 0.000 1.105 45 N HN 0.052 nan 8.380 nan 0.000 0.470 46 P HA -0.020 nan 4.420 nan 0.000 0.267 46 P C -0.488 176.728 177.300 -0.140 0.000 1.205 46 P CA -0.026 62.971 63.100 -0.171 0.000 0.765 46 P CB 0.673 32.288 31.700 -0.142 0.000 0.828 47 V N 5.178 125.026 119.914 -0.110 0.000 2.686 47 V HA 0.208 4.328 4.120 0.001 0.000 0.295 47 V C 1.158 177.187 176.094 -0.109 0.000 1.057 47 V CA -0.387 61.851 62.300 -0.103 0.000 1.012 47 V CB 0.784 32.549 31.823 -0.097 0.000 1.006 47 V HN 0.501 nan 8.190 nan 0.000 0.477 48 R N 2.137 122.571 120.500 -0.110 0.000 2.649 48 R HA 0.310 4.650 4.340 0.001 0.000 0.270 48 R C 0.500 176.650 176.300 -0.249 0.000 1.105 48 R CA -0.015 56.007 56.100 -0.130 0.000 1.193 48 R CB 0.388 30.623 30.300 -0.109 0.000 1.120 48 R HN 0.831 nan 8.270 nan 0.000 0.561 49 S N 0.230 115.704 115.700 -0.377 0.000 3.356 49 S HA -0.176 4.294 4.470 0.001 0.000 0.376 49 S C -0.327 173.757 174.600 -0.861 0.000 0.924 49 S CA 0.963 58.636 58.200 -0.877 0.000 1.316 49 S CB -0.946 61.680 63.200 -0.957 0.000 0.922 49 S HN 0.659 nan 8.310 nan 0.000 0.553 50 S N 0.285 115.718 115.700 -0.446 0.000 2.549 50 S HA 0.871 5.341 4.470 0.001 0.000 0.280 50 S C -0.617 173.991 174.600 0.013 0.000 1.109 50 S CA 0.083 58.185 58.200 -0.163 0.000 0.905 50 S CB 2.097 65.222 63.200 -0.126 0.000 1.081 50 S HN 1.426 nan 8.310 nan 0.000 0.477 51 A N 1.917 124.787 122.820 0.084 0.000 2.486 51 A HA 0.948 5.268 4.320 0.001 0.000 0.300 51 A C -0.108 177.493 177.584 0.029 0.000 1.048 51 A CA -0.275 51.809 52.037 0.079 0.000 0.696 51 A CB 1.452 20.526 19.000 0.124 0.000 1.278 51 A HN 1.492 nan 8.150 nan 0.000 0.405 52 G N -0.023 108.780 108.800 0.006 0.000 2.698 52 G HA2 0.611 4.572 3.960 0.001 0.000 0.293 52 G HA3 0.611 4.572 3.960 0.001 0.000 0.293 52 G C -1.727 173.172 174.900 -0.001 0.000 1.437 52 G CA -0.465 44.638 45.100 0.005 0.000 0.852 52 G HN 0.753 nan 8.290 nan 0.000 0.499 53 Q N -0.924 118.884 119.800 0.013 0.000 2.345 53 Q HA 0.648 4.988 4.340 0.001 0.000 0.275 53 Q C -0.985 175.016 176.000 0.002 0.000 1.063 53 Q CA -0.954 54.864 55.803 0.025 0.000 0.819 53 Q CB 2.911 31.651 28.738 0.004 0.000 1.356 53 Q HN 0.889 nan 8.270 nan 0.000 0.418 54 A N 1.587 124.384 122.820 -0.038 0.000 2.310 54 A HA 0.725 5.046 4.320 0.001 0.000 0.304 54 A C -0.651 176.812 177.584 -0.202 0.000 1.231 54 A CA -0.516 51.373 52.037 -0.247 0.000 0.799 54 A CB 0.837 19.674 19.000 -0.271 0.000 1.162 54 A HN 0.635 nan 8.150 nan 0.000 0.486 55 S N 1.589 117.164 115.700 -0.208 0.000 2.568 55 S HA 0.652 5.123 4.470 0.001 0.000 0.293 55 S C -0.632 173.982 174.600 0.024 0.000 1.089 55 S CA -0.677 57.452 58.200 -0.118 0.000 0.945 55 S CB 0.931 64.072 63.200 -0.100 0.000 1.077 55 S HN 0.782 nan 8.310 nan 0.000 0.485 56 Y N 1.944 122.259 120.300 0.025 0.000 2.610 56 Y HA 0.208 4.758 4.550 0.000 0.000 0.332 56 Y C 1.503 177.305 175.900 -0.163 0.000 1.201 56 Y CA 0.064 58.095 58.100 -0.115 0.000 1.465 56 Y CB 0.499 38.815 38.460 -0.240 0.000 1.283 56 Y HN 0.831 nan 8.280 nan 0.000 0.563 57 S N 2.840 118.177 115.700 -0.605 0.000 2.368 57 S HA -0.096 4.374 4.470 0.001 0.000 0.224 57 S C 0.238 174.540 174.600 -0.496 0.000 1.029 57 S CA 0.864 58.779 58.200 -0.474 0.000 0.988 57 S CB -0.218 62.745 63.200 -0.394 0.000 0.838 57 S HN 0.689 nan 8.310 nan 0.000 0.462 58 E N 1.885 121.606 120.200 -0.798 0.000 2.383 58 E HA 0.160 4.511 4.350 0.001 0.000 0.264 58 E C -2.577 173.937 176.600 -0.143 0.000 1.050 58 E CA -1.825 54.347 56.400 -0.380 0.000 0.896 58 E CB 0.165 29.693 29.700 -0.287 0.000 0.982 58 E HN 0.134 nan 8.360 nan 0.000 0.424 59 P HA -0.000 nan 4.420 nan 0.000 0.268 59 P C -0.860 176.449 177.300 0.014 0.000 1.205 59 P CA -0.013 63.065 63.100 -0.037 0.000 0.771 59 P CB 0.526 32.203 31.700 -0.038 0.000 0.858 60 V N 4.543 124.448 119.914 -0.014 0.000 2.398 60 V HA 0.259 4.379 4.120 0.001 0.000 0.286 60 V C -0.033 176.092 176.094 0.052 0.000 1.026 60 V CA -0.647 61.655 62.300 0.003 0.000 0.868 60 V CB 0.665 32.393 31.823 -0.158 0.000 0.982 60 V HN 0.432 nan 8.190 nan 0.000 0.443 61 F N 5.110 125.054 119.950 -0.010 0.000 2.504 61 F HA 0.324 4.851 4.527 0.001 0.000 0.369 61 F C 0.684 176.519 175.800 0.059 0.000 1.082 61 F CA 0.228 58.221 58.000 -0.011 0.000 1.216 61 F CB 0.515 39.513 39.000 -0.003 0.000 1.108 61 F HN 0.415 nan 8.300 nan 0.000 0.554 62 L N 5.689 126.467 121.223 -0.740 0.000 2.515 62 L HA 0.199 4.539 4.340 0.001 0.000 0.202 62 L C -0.349 176.106 176.870 -0.691 0.000 1.056 62 L CA 0.006 54.562 54.840 -0.473 0.000 0.847 62 L CB 0.296 42.344 42.059 -0.019 0.000 1.131 62 L HN 0.749 nan 8.230 nan 0.000 0.484 63 W N 0.046 120.677 121.300 -1.116 0.000 2.989 63 W HA 0.476 5.139 4.660 0.005 0.000 0.344 63 W C -2.117 174.312 176.519 -0.149 0.000 1.233 63 W CA -0.953 56.061 57.345 -0.553 0.000 1.187 63 W CB 0.554 29.911 29.460 -0.172 0.000 1.443 63 W HN -0.013 nan 8.180 nan 0.000 0.573 64 D N -1.228 119.433 120.400 0.435 0.000 2.610 64 D HA 0.313 4.953 4.640 0.001 0.000 0.271 64 D C 0.936 177.489 176.300 0.422 0.000 1.174 64 D CA -0.053 54.129 54.000 0.304 0.000 0.949 64 D CB 1.107 42.106 40.800 0.332 0.000 1.430 64 D HN 0.231 nan 8.370 nan 0.000 0.467 65 S N -0.702 115.169 115.700 0.285 0.000 2.387 65 S HA -0.244 4.227 4.470 0.001 0.000 0.230 65 S C 1.690 176.408 174.600 0.196 0.000 1.035 65 S CA 1.807 60.160 58.200 0.255 0.000 1.014 65 S CB -1.529 61.769 63.200 0.163 0.000 0.836 65 S HN 0.821 nan 8.310 nan 0.000 0.466 66 T N -1.921 112.737 114.554 0.173 0.000 3.308 66 T HA 0.434 4.785 4.350 0.001 0.000 0.255 66 T C 1.575 176.360 174.700 0.141 0.000 1.162 66 T CA 0.818 62.998 62.100 0.133 0.000 1.031 66 T CB -0.804 68.126 68.868 0.104 0.000 0.973 66 T HN 1.179 nan 8.240 nan 0.000 0.544 67 G N 1.244 110.148 108.800 0.174 0.000 2.284 67 G HA2 -0.284 3.676 3.960 0.001 0.000 0.247 67 G HA3 -0.284 3.676 3.960 0.001 0.000 0.247 67 G C 0.115 175.129 174.900 0.190 0.000 1.012 67 G CA 0.013 45.204 45.100 0.152 0.000 0.618 67 G HN 0.672 nan 8.290 nan 0.000 0.521 68 K N 1.418 121.960 120.400 0.237 0.000 2.453 68 K HA 0.512 4.833 4.320 0.001 0.000 0.280 68 K C 0.309 177.149 176.600 0.401 0.000 1.045 68 K CA 0.780 57.247 56.287 0.299 0.000 1.059 68 K CB 0.849 33.545 32.500 0.327 0.000 0.901 68 K HN 0.845 nan 8.250 nan 0.000 0.475 69 A N 2.077 125.087 122.820 0.317 0.000 2.455 69 A HA 0.676 4.997 4.320 0.001 0.000 0.300 69 A C -1.089 176.655 177.584 0.267 0.000 1.040 69 A CA -0.848 51.348 52.037 0.265 0.000 0.697 69 A CB 1.608 20.733 19.000 0.209 0.000 1.265 69 A HN 0.676 nan 8.150 nan 0.000 0.407 70 A N 1.622 124.594 122.820 0.253 0.000 2.320 70 A HA 0.649 4.970 4.320 0.001 0.000 0.287 70 A C 0.446 178.237 177.584 0.346 0.000 1.181 70 A CA -0.102 52.113 52.037 0.296 0.000 0.831 70 A CB 0.022 19.210 19.000 0.314 0.000 1.102 70 A HN 0.879 nan 8.150 nan 0.000 0.513 71 S N 0.852 116.689 115.700 0.228 0.000 2.616 71 S HA 0.809 5.279 4.470 0.001 0.000 0.277 71 S C -0.541 174.195 174.600 0.226 0.000 1.234 71 S CA -0.181 58.103 58.200 0.140 0.000 1.028 71 S CB 0.613 63.826 63.200 0.021 0.000 0.988 71 S HN 0.901 nan 8.310 nan 0.000 0.522 72 F N 0.107 120.147 119.950 0.150 0.000 2.686 72 F HA 0.754 5.281 4.527 0.001 0.000 0.311 72 F C -1.692 174.146 175.800 0.063 0.000 1.128 72 F CA -1.495 56.493 58.000 -0.020 0.000 0.946 72 F CB 1.002 39.920 39.000 -0.138 0.000 1.336 72 F HN 0.513 nan 8.300 nan 0.000 0.457 73 Y N 0.745 121.085 120.300 0.066 0.000 2.433 73 Y HA 0.664 5.214 4.550 0.000 0.000 0.337 73 Y C -1.461 174.386 175.900 -0.088 0.000 1.026 73 Y CA -0.920 57.226 58.100 0.077 0.000 1.037 73 Y CB 2.007 40.520 38.460 0.089 0.000 1.245 73 Y HN 1.044 nan 8.280 nan 0.000 0.443 74 T N 4.604 118.816 114.554 -0.569 0.000 2.876 74 T HA 0.748 5.098 4.350 0.001 0.000 0.289 74 T C -1.411 173.050 174.700 -0.399 0.000 1.014 74 T CA -0.329 61.489 62.100 -0.471 0.000 0.986 74 T CB 0.602 69.464 68.868 -0.010 0.000 1.021 74 T HN 0.862 nan 8.240 nan 0.000 0.458 75 S N 3.219 118.836 115.700 -0.137 0.000 2.570 75 S HA 0.949 5.419 4.470 0.001 0.000 0.286 75 S C -1.147 173.650 174.600 0.329 0.000 1.099 75 S CA -0.835 57.327 58.200 -0.063 0.000 0.913 75 S CB 1.461 64.581 63.200 -0.134 0.000 1.085 75 S HN 0.856 nan 8.310 nan 0.000 0.480 76 F N -1.770 118.230 119.950 0.083 0.000 2.703 76 F HA 0.773 5.300 4.527 0.000 0.000 0.308 76 F C -0.790 175.063 175.800 0.089 0.000 1.126 76 F CA -0.825 57.284 58.000 0.182 0.000 0.959 76 F CB 1.020 40.163 39.000 0.238 0.000 1.297 76 F HN 0.736 nan 8.300 nan 0.000 0.441 77 T N 0.386 115.088 114.554 0.246 0.000 2.855 77 T HA 0.857 5.207 4.350 0.001 0.000 0.281 77 T C -1.046 173.798 174.700 0.241 0.000 1.007 77 T CA -0.585 61.560 62.100 0.075 0.000 1.009 77 T CB 1.820 70.690 68.868 0.003 0.000 0.983 77 T HN 1.117 nan 8.240 nan 0.000 0.455 78 F N 0.872 120.825 119.950 0.005 0.000 2.626 78 F HA 0.819 5.346 4.527 0.001 0.000 0.311 78 F C -1.938 173.887 175.800 0.041 0.000 1.088 78 F CA -1.955 56.060 58.000 0.026 0.000 0.949 78 F CB 1.466 40.468 39.000 0.004 0.000 1.322 78 F HN 0.618 nan 8.300 nan 0.000 0.461 79 L N 3.938 125.319 121.223 0.264 0.000 2.345 79 L HA 0.590 4.931 4.340 0.001 0.000 0.274 79 L C -1.508 175.578 176.870 0.361 0.000 0.999 79 L CA -0.845 54.128 54.840 0.222 0.000 0.849 79 L CB 1.258 43.447 42.059 0.218 0.000 1.220 79 L HN 0.811 nan 8.230 nan 0.000 0.422 80 L N 4.865 126.310 121.223 0.371 0.000 2.302 80 L HA 0.461 4.801 4.340 0.001 0.000 0.285 80 L C -0.192 176.814 176.870 0.227 0.000 1.090 80 L CA -0.230 54.811 54.840 0.334 0.000 0.866 80 L CB 0.118 42.451 42.059 0.457 0.000 1.244 80 L HN 0.632 nan 8.230 nan 0.000 0.435 81 K N 3.665 124.191 120.400 0.211 0.000 2.312 81 K HA 0.326 4.647 4.320 0.001 0.000 0.287 81 K C -0.859 175.815 176.600 0.124 0.000 1.062 81 K CA 0.230 56.614 56.287 0.161 0.000 0.934 81 K CB 0.180 32.845 32.500 0.276 0.000 1.027 81 K HN 0.713 nan 8.250 nan 0.000 0.478 82 N N 3.449 122.166 118.700 0.028 0.000 2.372 82 N HA 0.225 4.966 4.740 0.001 0.000 0.291 82 N C -1.169 174.276 175.510 -0.108 0.000 1.024 82 N CA -0.563 52.517 53.050 0.051 0.000 0.873 82 N CB 0.912 39.456 38.487 0.094 0.000 1.206 82 N HN 0.436 nan 8.380 nan 0.000 0.486 83 Y N 1.084 121.402 120.300 0.031 0.000 2.833 83 Y HA 0.527 5.078 4.550 0.000 0.000 0.339 83 Y C 1.016 176.932 175.900 0.026 0.000 1.032 83 Y CA -0.236 57.885 58.100 0.034 0.000 1.450 83 Y CB 0.244 38.725 38.460 0.036 0.000 1.296 83 Y HN 0.791 nan 8.280 nan 0.000 0.535 84 G N -0.157 108.693 108.800 0.083 0.000 2.369 84 G HA2 0.464 4.424 3.960 0.001 0.000 0.295 84 G HA3 0.464 4.424 3.960 0.001 0.000 0.295 84 G C -1.902 172.972 174.900 -0.044 0.000 1.298 84 G CA -0.420 44.707 45.100 0.044 0.000 0.940 84 G HN 0.399 nan 8.290 nan 0.000 0.536 85 A N 0.591 123.347 122.820 -0.106 0.000 2.422 85 A HA 0.941 5.261 4.320 0.001 0.000 0.302 85 A C -1.856 175.559 177.584 -0.281 0.000 1.041 85 A CA -0.634 51.193 52.037 -0.350 0.000 0.708 85 A CB 1.481 20.303 19.000 -0.297 0.000 1.257 85 A HN 1.032 nan 8.150 nan 0.000 0.414 86 P HA 0.662 nan 4.420 nan 0.000 0.279 86 P C -0.201 176.893 177.300 -0.343 0.000 1.282 86 P CA 0.018 62.658 63.100 -0.767 0.000 0.788 86 P CB 1.015 32.495 31.700 -0.367 0.000 1.139 87 T N -4.239 110.176 114.554 -0.231 0.000 2.831 87 T HA 0.792 5.142 4.350 0.001 0.000 0.287 87 T C -0.979 173.643 174.700 -0.130 0.000 1.070 87 T CA -0.789 61.119 62.100 -0.319 0.000 1.010 87 T CB 1.356 70.157 68.868 -0.112 0.000 1.264 87 T HN 0.715 nan 8.240 nan 0.000 0.532 88 A N -0.356 122.235 122.820 -0.381 0.000 2.572 88 A HA 0.703 5.023 4.320 0.001 0.000 0.295 88 A C -0.347 177.166 177.584 -0.119 0.000 1.072 88 A CA -0.673 51.279 52.037 -0.142 0.000 0.691 88 A CB 1.409 20.145 19.000 -0.441 0.000 1.291 88 A HN 0.860 nan 8.150 nan 0.000 0.404 89 D N 0.176 120.567 120.400 -0.015 0.000 2.479 89 D HA 0.400 5.040 4.640 0.001 0.000 0.216 89 D C 0.849 177.240 176.300 0.151 0.000 1.110 89 D CA 1.422 55.470 54.000 0.081 0.000 0.841 89 D CB 1.297 42.115 40.800 0.030 0.000 1.040 89 D HN 1.292 nan 8.370 nan 0.000 0.505 90 G N 1.087 109.970 108.800 0.138 0.000 2.331 90 G HA2 0.105 4.065 3.960 0.001 0.000 0.479 90 G HA3 0.105 4.065 3.960 0.001 0.000 0.479 90 G C -1.459 173.525 174.900 0.139 0.000 1.262 90 G CA -0.422 44.795 45.100 0.196 0.000 1.029 90 G HN 0.218 nan 8.290 nan 0.000 0.487 91 L N -3.198 118.128 121.223 0.171 0.000 2.403 91 L HA 1.092 5.432 4.340 0.001 0.000 0.253 91 L C -0.150 176.852 176.870 0.219 0.000 1.045 91 L CA -0.580 54.333 54.840 0.121 0.000 0.845 91 L CB 1.751 43.802 42.059 -0.013 0.000 1.447 91 L HN 2.463 nan 8.230 nan 0.000 0.411 92 A N 0.588 123.534 122.820 0.211 0.000 2.589 92 A HA 0.708 5.029 4.320 0.001 0.000 0.296 92 A C -1.820 175.915 177.584 0.252 0.000 1.062 92 A CA -0.350 51.844 52.037 0.261 0.000 0.686 92 A CB 1.295 20.390 19.000 0.159 0.000 1.282 92 A HN 0.795 nan 8.150 nan 0.000 0.404 93 F N 2.819 122.859 119.950 0.150 0.000 2.404 93 F HA 0.774 5.301 4.527 -0.000 0.000 0.339 93 F C -0.632 175.141 175.800 -0.045 0.000 1.105 93 F CA -0.945 56.978 58.000 -0.130 0.000 1.087 93 F CB 0.718 39.711 39.000 -0.012 0.000 1.143 93 F HN 0.641 nan 8.300 nan 0.000 0.491 94 F N 4.182 123.449 119.950 -1.138 0.000 2.664 94 F HA 0.847 5.374 4.527 -0.000 0.000 0.317 94 F C -2.422 172.937 175.800 -0.734 0.000 1.108 94 F CA -1.695 55.899 58.000 -0.677 0.000 0.957 94 F CB 1.299 40.048 39.000 -0.419 0.000 1.365 94 F HN 0.256 nan 8.300 nan 0.000 0.475 95 L N 2.101 123.194 121.223 -0.216 0.000 2.439 95 L HA 0.881 5.222 4.340 0.001 0.000 0.270 95 L C -0.431 176.474 176.870 0.058 0.000 0.972 95 L CA -0.403 54.325 54.840 -0.186 0.000 0.836 95 L CB 1.530 43.513 42.059 -0.126 0.000 1.255 95 L HN 1.123 nan 8.230 nan 0.000 0.404 96 A N 3.598 126.474 122.820 0.093 0.000 2.564 96 A HA 1.014 5.334 4.320 0.001 0.000 0.288 96 A C -2.933 174.656 177.584 0.008 0.000 1.164 96 A CA -1.812 50.262 52.037 0.062 0.000 0.712 96 A CB 1.468 20.508 19.000 0.067 0.000 1.303 96 A HN 0.397 nan 8.150 nan 0.000 0.418 97 P HA 0.162 nan 4.420 nan 0.000 0.267 97 P C 1.020 178.300 177.300 -0.033 0.000 1.200 97 P CA -0.086 62.998 63.100 -0.027 0.000 0.772 97 P CB 0.495 32.177 31.700 -0.031 0.000 0.855 98 V N 2.280 122.169 119.914 -0.043 0.000 2.453 98 V HA -0.278 3.842 4.120 0.001 0.000 0.252 98 V C 1.516 177.581 176.094 -0.048 0.000 1.068 98 V CA 2.640 64.911 62.300 -0.049 0.000 1.070 98 V CB -1.511 30.279 31.823 -0.055 0.000 0.664 98 V HN 0.695 nan 8.190 nan 0.000 0.461 99 D N 0.083 120.455 120.400 -0.047 0.000 2.349 99 D HA -0.008 4.633 4.640 0.001 0.000 0.215 99 D C 1.159 177.425 176.300 -0.057 0.000 1.016 99 D CA 0.624 54.594 54.000 -0.049 0.000 0.870 99 D CB -0.216 40.557 40.800 -0.044 0.000 0.917 99 D HN 0.565 nan 8.370 nan 0.000 0.524 100 S N -0.999 114.662 115.700 -0.064 0.000 2.600 100 S HA 0.439 4.909 4.470 0.001 0.000 0.265 100 S C 0.195 174.734 174.600 -0.102 0.000 1.325 100 S CA -0.821 57.323 58.200 -0.094 0.000 1.002 100 S CB 1.575 64.700 63.200 -0.125 0.000 0.921 100 S HN 0.150 nan 8.310 nan 0.000 0.554 101 S N -0.568 115.053 115.700 -0.131 0.000 2.732 101 S HA 0.542 5.012 4.470 0.001 0.000 0.293 101 S C -0.652 173.841 174.600 -0.179 0.000 1.159 101 S CA -0.667 57.457 58.200 -0.127 0.000 0.847 101 S CB 1.367 64.512 63.200 -0.092 0.000 1.169 101 S HN 1.178 nan 8.310 nan 0.000 0.501 102 V N 2.741 122.565 119.914 -0.150 0.000 2.655 102 V HA 0.349 4.469 4.120 0.001 0.000 0.300 102 V C 0.037 176.040 176.094 -0.151 0.000 1.044 102 V CA 0.877 63.077 62.300 -0.167 0.000 1.095 102 V CB 0.285 32.047 31.823 -0.101 0.000 0.952 102 V HN 0.945 nan 8.190 nan 0.000 0.485 103 K N 3.524 123.818 120.400 -0.177 0.000 2.367 103 K HA 0.433 4.753 4.320 0.001 0.000 0.260 103 K C -0.629 175.896 176.600 -0.124 0.000 0.980 103 K CA -0.918 55.274 56.287 -0.159 0.000 1.412 103 K CB 0.132 32.511 32.500 -0.202 0.000 2.934 103 K HN 0.598 nan 8.250 nan 0.000 0.985 104 D N 1.005 121.328 120.400 -0.128 0.000 2.362 104 D HA 0.092 4.733 4.640 0.001 0.000 0.242 104 D C -0.041 176.283 176.300 0.041 0.000 1.132 104 D CA 0.187 54.106 54.000 -0.134 0.000 0.907 104 D CB 0.308 41.005 40.800 -0.171 0.000 1.195 104 D HN 0.218 nan 8.370 nan 0.000 0.429 105 Y N 0.024 120.387 120.300 0.104 0.000 2.455 105 Y HA 0.530 5.080 4.550 0.001 0.000 0.398 105 Y C 1.424 177.378 175.900 0.091 0.000 1.386 105 Y CA -0.719 57.424 58.100 0.072 0.000 1.816 105 Y CB -0.722 37.750 38.460 0.021 0.000 1.740 105 Y HN 0.605 nan 8.280 nan 0.000 0.612 106 G N -0.518 108.505 108.800 0.372 0.000 2.569 106 G HA2 -0.191 3.769 3.960 0.001 0.000 0.259 106 G HA3 -0.191 3.769 3.960 0.001 0.000 0.259 106 G C 0.967 175.841 174.900 -0.043 0.000 1.263 106 G CA 0.416 45.592 45.100 0.126 0.000 0.928 106 G HN 1.585 nan 8.290 nan 0.000 0.572 107 G N -0.974 107.686 108.800 -0.233 0.000 2.527 107 G HA2 0.127 4.087 3.960 0.001 0.000 0.219 107 G HA3 0.127 4.087 3.960 0.001 0.000 0.219 107 G C 1.355 175.953 174.900 -0.503 0.000 1.117 107 G CA 1.611 46.518 45.100 -0.323 0.000 0.759 107 G HN 0.498 nan 8.290 nan 0.000 0.556 108 F N -0.169 119.770 119.950 -0.019 0.000 2.780 108 F HA 0.306 4.833 4.527 -0.000 0.000 0.299 108 F C 1.585 177.442 175.800 0.096 0.000 1.146 108 F CA -0.470 57.541 58.000 0.019 0.000 1.428 108 F CB -0.145 38.842 39.000 -0.022 0.000 1.115 108 F HN -0.062 nan 8.300 nan 0.000 0.583 109 L N 0.142 121.443 121.223 0.129 0.000 3.976 109 L HA -0.327 4.013 4.340 0.001 0.000 0.418 109 L C 1.440 178.318 176.870 0.014 0.000 1.177 109 L CA 0.511 55.400 54.840 0.082 0.000 0.968 109 L CB -2.264 39.851 42.059 0.093 0.000 1.933 109 L HN 0.494 nan 8.230 nan 0.000 0.976 110 G N -1.101 107.714 108.800 0.024 0.000 2.168 110 G HA2 -0.337 3.623 3.960 0.001 0.000 0.263 110 G HA3 -0.337 3.623 3.960 0.001 0.000 0.263 110 G C 0.637 175.392 174.900 -0.242 0.000 0.977 110 G CA 0.553 45.607 45.100 -0.078 0.000 0.659 110 G HN 0.442 nan 8.290 nan 0.000 0.533 111 L N -1.950 119.111 121.223 -0.269 0.000 2.515 111 L HA 0.478 4.818 4.340 0.001 0.000 0.223 111 L C 0.615 176.968 176.870 -0.862 0.000 1.079 111 L CA 0.210 54.660 54.840 -0.651 0.000 0.857 111 L CB 0.172 41.745 42.059 -0.810 0.000 1.050 111 L HN 0.170 nan 8.230 nan 0.000 0.476 112 F N -0.824 119.048 119.950 -0.130 0.000 2.603 112 F HA 0.497 5.024 4.527 0.000 0.000 0.317 112 F C 0.074 175.656 175.800 -0.362 0.000 1.066 112 F CA -1.099 56.776 58.000 -0.210 0.000 0.941 112 F CB 1.099 39.990 39.000 -0.182 0.000 1.291 112 F HN -0.305 nan 8.300 nan 0.000 0.472 113 R N 0.600 120.973 120.500 -0.212 0.000 2.229 113 R HA 0.158 4.498 4.340 0.001 0.000 0.328 113 R C 0.610 176.577 176.300 -0.555 0.000 1.009 113 R CA -0.586 55.320 56.100 -0.325 0.000 0.864 113 R CB 0.776 30.965 30.300 -0.185 0.000 1.085 113 R HN 0.861 nan 8.270 nan 0.000 0.453 114 H N 2.912 121.433 119.070 -0.914 0.000 2.375 114 H HA -0.253 4.304 4.556 0.001 0.000 0.289 114 H C 0.739 175.919 175.328 -0.246 0.000 1.121 114 H CA 2.731 58.266 56.048 -0.856 0.000 1.207 114 H CB 0.470 30.013 29.762 -0.365 0.000 1.355 114 H HN 0.627 nan 8.280 nan 0.000 0.486 115 E N -1.166 118.906 120.200 -0.214 0.000 2.150 115 E HA -0.067 4.283 4.350 0.001 0.000 0.193 115 E C 1.894 178.439 176.600 -0.091 0.000 0.985 115 E CA 1.725 58.055 56.400 -0.116 0.000 0.814 115 E CB -0.017 29.660 29.700 -0.037 0.000 0.752 115 E HN 0.747 nan 8.360 nan 0.000 0.466 116 T N -3.206 111.279 114.554 -0.115 0.000 3.132 116 T HA 0.543 4.893 4.350 0.001 0.000 0.274 116 T C 1.590 176.256 174.700 -0.057 0.000 1.011 116 T CA 0.118 62.184 62.100 -0.056 0.000 0.899 116 T CB 0.577 69.426 68.868 -0.033 0.000 1.089 116 T HN 0.113 nan 8.240 nan 0.000 0.543 117 A N 1.583 124.303 122.820 -0.166 0.000 1.978 117 A HA 0.384 4.705 4.320 0.001 0.000 0.220 117 A C 2.313 179.771 177.584 -0.211 0.000 1.170 117 A CA 1.394 53.254 52.037 -0.296 0.000 0.636 117 A CB -0.825 17.796 19.000 -0.632 0.000 0.810 117 A HN 0.814 nan 8.150 nan 0.000 0.448 118 A N -1.241 121.604 122.820 0.043 0.000 2.423 118 A HA 0.313 4.633 4.320 0.001 0.000 0.246 118 A C 0.223 177.829 177.584 0.036 0.000 1.278 118 A CA 0.161 52.249 52.037 0.085 0.000 0.903 118 A CB 0.001 19.137 19.000 0.225 0.000 0.997 118 A HN 0.263 nan 8.150 nan 0.000 0.510 119 D N 0.127 120.537 120.400 0.016 0.000 2.472 119 D HA 0.348 4.989 4.640 0.001 0.000 0.234 119 D C -2.092 174.224 176.300 0.026 0.000 1.088 119 D CA -1.949 52.063 54.000 0.019 0.000 0.882 119 D CB 1.609 42.419 40.800 0.017 0.000 1.037 119 D HN -0.039 nan 8.370 nan 0.000 0.520 120 P HA -0.151 nan 4.420 nan 0.000 0.218 120 P C 1.333 178.658 177.300 0.041 0.000 1.148 120 P CA 1.036 64.161 63.100 0.041 0.000 0.822 120 P CB 0.208 31.928 31.700 0.035 0.000 0.784 121 S N -1.277 114.441 115.700 0.030 0.000 2.474 121 S HA -0.044 4.427 4.470 0.001 0.000 0.235 121 S C 1.524 176.138 174.600 0.024 0.000 0.997 121 S CA 0.812 59.027 58.200 0.025 0.000 0.949 121 S CB -0.671 62.540 63.200 0.018 0.000 0.766 121 S HN 0.079 nan 8.310 nan 0.000 0.517 122 K N 1.479 121.895 120.400 0.026 0.000 2.358 122 K HA 0.331 4.651 4.320 0.001 0.000 0.197 122 K C -0.320 176.298 176.600 0.029 0.000 1.025 122 K CA 0.018 56.318 56.287 0.020 0.000 1.104 122 K CB 0.009 32.516 32.500 0.012 0.000 0.855 122 K HN 0.445 nan 8.250 nan 0.000 0.531 123 N N 1.190 119.922 118.700 0.053 0.000 2.229 123 N HA 0.214 4.954 4.740 0.001 0.000 0.298 123 N C -0.819 174.721 175.510 0.049 0.000 1.114 123 N CA -0.427 52.661 53.050 0.064 0.000 0.776 123 N CB 1.904 40.495 38.487 0.173 0.000 1.501 123 N HN -0.088 nan 8.380 nan 0.000 0.474 124 Q N 1.236 121.044 119.800 0.013 0.000 2.674 124 Q HA 0.473 4.814 4.340 0.001 0.000 0.249 124 Q C -1.424 174.570 176.000 -0.010 0.000 1.011 124 Q CA -0.410 55.403 55.803 0.017 0.000 0.734 124 Q CB 1.918 30.665 28.738 0.014 0.000 1.201 124 Q HN 0.333 nan 8.270 nan 0.000 0.498 125 V N 1.300 121.221 119.914 0.011 0.000 2.950 125 V HA 0.503 4.624 4.120 0.001 0.000 0.295 125 V C -1.853 174.275 176.094 0.056 0.000 1.297 125 V CA -0.561 61.730 62.300 -0.014 0.000 0.962 125 V CB 2.454 34.164 31.823 -0.188 0.000 1.081 125 V HN 0.303 nan 8.190 nan 0.000 0.432 126 V N 5.655 125.607 119.914 0.063 0.000 2.487 126 V HA 0.991 5.112 4.120 0.001 0.000 0.298 126 V C 0.182 176.343 176.094 0.111 0.000 1.028 126 V CA 0.297 62.655 62.300 0.097 0.000 0.860 126 V CB 1.461 33.337 31.823 0.088 0.000 0.991 126 V HN 1.411 nan 8.190 nan 0.000 0.427 127 A N 4.219 127.121 122.820 0.137 0.000 2.515 127 A HA 0.882 5.202 4.320 0.001 0.000 0.298 127 A C -1.325 176.346 177.584 0.145 0.000 1.059 127 A CA -0.572 51.555 52.037 0.149 0.000 0.698 127 A CB 2.176 21.254 19.000 0.131 0.000 1.289 127 A HN 0.599 nan 8.150 nan 0.000 0.404 128 V N 2.669 122.686 119.914 0.171 0.000 2.328 128 V HA 0.379 4.500 4.120 0.001 0.000 0.278 128 V C 0.017 176.042 176.094 -0.114 0.000 1.021 128 V CA -0.268 62.053 62.300 0.035 0.000 0.838 128 V CB 0.935 32.826 31.823 0.113 0.000 0.999 128 V HN 0.985 nan 8.190 nan 0.000 0.447 129 E N 4.371 124.445 120.200 -0.210 0.000 2.204 129 E HA 0.609 4.959 4.350 0.001 0.000 0.276 129 E C -1.509 174.797 176.600 -0.489 0.000 0.974 129 E CA -0.700 55.586 56.400 -0.190 0.000 0.815 129 E CB 1.607 31.300 29.700 -0.012 0.000 1.119 129 E HN 0.422 nan 8.360 nan 0.000 0.393 130 F N 1.828 121.726 119.950 -0.087 0.000 2.363 130 F HA 0.211 4.739 4.527 0.002 0.000 0.366 130 F C -0.210 175.641 175.800 0.085 0.000 1.083 130 F CA -0.937 56.910 58.000 -0.255 0.000 1.176 130 F CB 1.073 39.837 39.000 -0.394 0.000 1.432 130 F HN 0.455 nan 8.300 nan 0.000 0.482 131 D N 1.719 122.193 120.400 0.123 0.000 2.316 131 D HA 0.103 4.743 4.640 0.001 0.000 0.245 131 D C 1.154 177.571 176.300 0.196 0.000 1.171 131 D CA 0.123 54.154 54.000 0.051 0.000 0.856 131 D CB 1.376 41.902 40.800 -0.457 0.000 1.090 131 D HN 0.561 nan 8.370 nan 0.000 0.476 132 T N 0.597 115.309 114.554 0.263 0.000 3.065 132 T HA 0.048 4.399 4.350 0.001 0.000 0.252 132 T C 0.690 175.617 174.700 0.377 0.000 1.099 132 T CA -0.457 61.772 62.100 0.215 0.000 1.063 132 T CB 0.239 69.245 68.868 0.229 0.000 0.948 132 T HN 0.398 nan 8.240 nan 0.000 0.506 133 W N 1.784 123.167 121.300 0.137 0.000 2.600 133 W HA 0.552 5.213 4.660 0.000 0.000 0.325 133 W C -1.770 174.853 176.519 0.174 0.000 1.034 133 W CA -1.820 55.615 57.345 0.151 0.000 1.226 133 W CB 1.260 30.789 29.460 0.114 0.000 1.379 133 W HN -0.032 nan 8.180 nan 0.000 0.466 134 I N 5.905 126.131 120.570 -0.575 0.000 2.329 134 I HA -0.038 4.132 4.170 0.001 0.000 0.295 134 I C -0.210 175.707 176.117 -0.334 0.000 1.109 134 I CA 0.121 61.218 61.300 -0.340 0.000 1.297 134 I CB -0.073 37.733 38.000 -0.322 0.000 1.433 134 I HN 0.235 nan 8.210 nan 0.000 0.509 135 N N 6.453 125.214 118.700 0.101 0.000 2.555 135 N HA 0.126 4.867 4.740 0.001 0.000 0.244 135 N C 0.874 176.477 175.510 0.156 0.000 1.114 135 N CA -0.261 52.963 53.050 0.291 0.000 0.963 135 N CB 0.748 39.506 38.487 0.452 0.000 1.276 135 N HN 0.393 nan 8.380 nan 0.000 0.510 136 K N 0.888 121.326 120.400 0.064 0.000 2.074 136 K HA -0.189 4.132 4.320 0.001 0.000 0.209 136 K C 1.162 177.750 176.600 -0.020 0.000 1.048 136 K CA 1.415 57.700 56.287 -0.003 0.000 0.926 136 K CB 0.098 32.588 32.500 -0.016 0.000 0.713 136 K HN 0.631 nan 8.250 nan 0.000 0.444 137 D N -1.072 119.312 120.400 -0.028 0.000 2.350 137 D HA -0.176 4.465 4.640 0.001 0.000 0.216 137 D C 0.512 176.552 176.300 -0.433 0.000 0.968 137 D CA 0.741 54.606 54.000 -0.225 0.000 0.894 137 D CB -0.202 40.446 40.800 -0.253 0.000 0.909 137 D HN 0.334 nan 8.370 nan 0.000 0.520 138 W N 0.348 121.660 121.300 0.019 0.000 2.599 138 W HA 0.358 5.018 4.660 -0.001 0.000 0.396 138 W C 0.179 176.681 176.519 -0.029 0.000 0.944 138 W CA -0.784 56.562 57.345 0.001 0.000 2.042 138 W CB -0.063 29.398 29.460 0.002 0.000 1.184 138 W HN -0.243 nan 8.180 nan 0.000 0.604 139 N N 1.145 119.896 118.700 0.086 0.000 2.776 139 N HA -0.167 4.573 4.740 0.001 0.000 0.250 139 N C -0.800 174.690 175.510 -0.033 0.000 1.112 139 N CA 1.230 54.288 53.050 0.013 0.000 0.733 139 N CB -1.078 37.416 38.487 0.012 0.000 1.097 139 N HN 0.180 nan 8.380 nan 0.000 0.558 140 D N 1.354 121.743 120.400 -0.019 0.000 2.455 140 D HA 0.137 4.778 4.640 0.001 0.000 0.241 140 D C -1.615 174.498 176.300 -0.311 0.000 1.138 140 D CA -0.507 53.407 54.000 -0.145 0.000 0.877 140 D CB 0.487 41.289 40.800 0.003 0.000 1.187 140 D HN 0.207 nan 8.370 nan 0.000 0.451 141 P HA 0.042 nan 4.420 nan 0.000 0.269 141 P C -2.274 174.602 177.300 -0.707 0.000 1.217 141 P CA -0.984 61.717 63.100 -0.664 0.000 0.783 141 P CB -0.125 31.083 31.700 -0.819 0.000 0.898 142 P HA 0.071 nan 4.420 nan 0.000 0.246 142 P C -1.056 176.111 177.300 -0.221 0.000 1.686 142 P CA 0.308 63.199 63.100 -0.349 0.000 0.867 142 P CB -0.917 30.687 31.700 -0.161 0.000 1.733 143 Y N -3.551 116.786 120.300 0.062 0.000 2.641 143 Y HA 0.550 5.100 4.550 -0.000 0.000 0.333 143 Y C -2.945 173.103 175.900 0.247 0.000 1.174 143 Y CA -3.757 54.413 58.100 0.117 0.000 1.057 143 Y CB -0.364 38.163 38.460 0.113 0.000 1.322 143 Y HN -0.298 nan 8.280 nan 0.000 0.457 144 P HA 0.060 nan 4.420 nan 0.000 0.264 144 P C -0.811 176.838 177.300 0.582 0.000 1.183 144 P CA 1.127 64.412 63.100 0.308 0.000 0.763 144 P CB 0.415 32.052 31.700 -0.105 0.000 0.807 145 H N 1.014 120.371 119.070 0.478 0.000 3.008 145 H HA 0.563 5.120 4.556 0.001 0.000 0.354 145 H C -0.962 174.504 175.328 0.230 0.000 1.252 145 H CA -1.203 55.088 56.048 0.405 0.000 1.117 145 H CB 0.717 30.671 29.762 0.319 0.000 1.857 145 H HN 0.189 nan 8.280 nan 0.000 0.547 146 I N 0.735 121.360 120.570 0.092 0.000 2.412 146 I HA 0.575 4.746 4.170 0.001 0.000 0.296 146 I C 0.505 176.601 176.117 -0.036 0.000 0.987 146 I CA -0.264 60.913 61.300 -0.204 0.000 1.180 146 I CB 1.946 39.764 38.000 -0.303 0.000 1.340 146 I HN 0.815 nan 8.210 nan 0.000 0.455 147 G N 5.743 114.486 108.800 -0.096 0.000 2.672 147 G HA2 0.753 4.713 3.960 0.001 0.000 0.292 147 G HA3 0.753 4.713 3.960 0.001 0.000 0.292 147 G C -1.402 173.475 174.900 -0.038 0.000 1.375 147 G CA -0.520 44.586 45.100 0.010 0.000 0.890 147 G HN 0.417 nan 8.290 nan 0.000 0.476 148 I N 1.216 121.778 120.570 -0.013 0.000 2.362 148 I HA 0.290 4.460 4.170 0.001 0.000 0.289 148 I C -1.120 175.007 176.117 0.016 0.000 0.994 148 I CA -0.719 60.586 61.300 0.008 0.000 1.158 148 I CB 2.004 40.010 38.000 0.010 0.000 1.315 148 I HN 0.199 nan 8.210 nan 0.000 0.451 149 D N 6.581 127.023 120.400 0.070 0.000 2.344 149 D HA 0.406 5.046 4.640 0.001 0.000 0.239 149 D C -0.666 175.710 176.300 0.127 0.000 1.064 149 D CA -0.159 53.903 54.000 0.104 0.000 0.829 149 D CB 2.504 43.420 40.800 0.193 0.000 1.129 149 D HN 0.015 nan 8.370 nan 0.000 0.506 150 V N 3.792 123.768 119.914 0.103 0.000 2.349 150 V HA 0.196 4.316 4.120 0.001 0.000 0.284 150 V C 0.167 176.331 176.094 0.116 0.000 1.014 150 V CA -0.858 61.507 62.300 0.107 0.000 0.826 150 V CB 0.926 32.800 31.823 0.085 0.000 1.009 150 V HN 0.524 nan 8.190 nan 0.000 0.431 151 N N 1.842 120.641 118.700 0.165 0.000 2.713 151 N HA -0.188 4.553 4.740 0.001 0.000 0.251 151 N C 0.025 175.656 175.510 0.201 0.000 1.117 151 N CA 1.659 54.822 53.050 0.188 0.000 0.770 151 N CB -0.725 37.825 38.487 0.104 0.000 1.137 151 N HN 0.887 nan 8.380 nan 0.000 0.566 152 S N -1.353 114.434 115.700 0.146 0.000 2.558 152 S HA 0.461 4.932 4.470 0.001 0.000 0.277 152 S C 0.339 174.581 174.600 -0.596 0.000 1.143 152 S CA -0.707 57.352 58.200 -0.235 0.000 0.865 152 S CB 0.765 63.903 63.200 -0.102 0.000 1.102 152 S HN -0.027 nan 8.310 nan 0.000 0.454 153 I N 3.648 123.546 120.570 -1.120 0.000 2.830 153 I HA 0.224 4.395 4.170 0.001 0.000 0.263 153 I C 0.269 176.249 176.117 -0.229 0.000 1.230 153 I CA 0.970 61.816 61.300 -0.756 0.000 1.480 153 I CB 0.014 37.551 38.000 -0.770 0.000 1.095 153 I HN 0.506 nan 8.210 nan 0.000 0.455 154 V N 2.318 122.151 119.914 -0.134 0.000 2.338 154 V HA 0.161 4.281 4.120 0.001 0.000 0.255 154 V C 0.705 176.784 176.094 -0.026 0.000 1.082 154 V CA -0.476 61.813 62.300 -0.019 0.000 0.951 154 V CB -0.533 31.302 31.823 0.020 0.000 1.102 154 V HN 0.245 nan 8.190 nan 0.000 0.489 155 S N 3.439 119.134 115.700 -0.008 0.000 2.558 155 S HA 0.007 4.478 4.470 0.001 0.000 0.293 155 S C 1.448 176.018 174.600 -0.050 0.000 1.292 155 S CA -0.010 58.184 58.200 -0.011 0.000 1.063 155 S CB 1.255 64.465 63.200 0.016 0.000 0.831 155 S HN 0.867 nan 8.310 nan 0.000 0.499 156 V N -0.111 119.748 119.914 -0.092 0.000 3.141 156 V HA 0.433 4.554 4.120 0.001 0.000 0.265 156 V C 0.618 176.548 176.094 -0.272 0.000 1.126 156 V CA 1.008 63.210 62.300 -0.164 0.000 1.141 156 V CB -1.475 30.232 31.823 -0.192 0.000 0.743 156 V HN 0.969 nan 8.190 nan 0.000 0.492 157 A N -0.149 122.536 122.820 -0.225 0.000 2.594 157 A HA 0.742 5.063 4.320 0.001 0.000 0.296 157 A C -0.300 177.263 177.584 -0.034 0.000 1.056 157 A CA 0.157 52.104 52.037 -0.150 0.000 0.693 157 A CB 1.262 20.118 19.000 -0.240 0.000 1.278 157 A HN 0.855 nan 8.150 nan 0.000 0.408 158 T N -1.686 112.887 114.554 0.033 0.000 2.841 158 T HA 0.877 5.227 4.350 0.001 0.000 0.296 158 T C -0.514 174.276 174.700 0.150 0.000 1.166 158 T CA -0.371 61.791 62.100 0.103 0.000 1.007 158 T CB 1.899 70.837 68.868 0.117 0.000 1.253 158 T HN 1.592 nan 8.240 nan 0.000 0.511 159 T N -0.110 114.566 114.554 0.203 0.000 2.923 159 T HA 0.535 4.886 4.350 0.001 0.000 0.311 159 T C -0.796 174.067 174.700 0.272 0.000 1.183 159 T CA -0.787 61.437 62.100 0.206 0.000 1.020 159 T CB 1.842 70.817 68.868 0.178 0.000 1.165 159 T HN 0.908 nan 8.240 nan 0.000 0.482 160 R N 2.135 122.742 120.500 0.178 0.000 2.585 160 R HA 0.170 4.510 4.340 0.001 0.000 0.275 160 R C -1.121 175.345 176.300 0.277 0.000 1.018 160 R CA -0.184 55.955 56.100 0.065 0.000 1.072 160 R CB 0.328 30.438 30.300 -0.316 0.000 0.953 160 R HN 0.551 nan 8.270 nan 0.000 0.419 161 W N 5.785 127.116 121.300 0.052 0.000 2.318 161 W HA 0.251 4.911 4.660 0.001 0.000 0.315 161 W C -0.850 175.663 176.519 -0.010 0.000 1.033 161 W CA -1.348 55.912 57.345 -0.142 0.000 1.275 161 W CB 0.552 29.908 29.460 -0.172 0.000 1.250 161 W HN 0.657 nan 8.180 nan 0.000 0.421 162 E N 4.035 124.400 120.200 0.276 0.000 2.414 162 E HA -0.105 4.246 4.350 0.001 0.000 0.263 162 E C 1.327 177.821 176.600 -0.175 0.000 1.000 162 E CA 0.078 56.520 56.400 0.070 0.000 0.914 162 E CB 0.841 30.619 29.700 0.130 0.000 0.948 162 E HN 0.468 nan 8.360 nan 0.000 0.444 163 N N 2.754 121.383 118.700 -0.118 0.000 2.096 163 N HA -0.224 4.516 4.740 0.001 0.000 0.195 163 N C 0.841 176.262 175.510 -0.149 0.000 1.017 163 N CA 1.396 54.374 53.050 -0.120 0.000 0.870 163 N CB -0.044 38.507 38.487 0.106 0.000 1.024 163 N HN 0.470 nan 8.380 nan 0.000 0.434 164 D N 0.651 120.995 120.400 -0.094 0.000 2.218 164 D HA -0.085 4.556 4.640 0.001 0.000 0.204 164 D C 1.251 177.433 176.300 -0.197 0.000 0.976 164 D CA 0.922 54.866 54.000 -0.093 0.000 0.853 164 D CB -0.137 40.627 40.800 -0.060 0.000 0.939 164 D HN 0.286 nan 8.370 nan 0.000 0.481 165 D N -0.119 120.100 120.400 -0.301 0.000 2.269 165 D HA 0.063 4.703 4.640 0.001 0.000 0.220 165 D C 2.053 178.052 176.300 -0.502 0.000 0.962 165 D CA 0.739 54.490 54.000 -0.413 0.000 0.884 165 D CB -0.133 40.473 40.800 -0.323 0.000 1.023 165 D HN 0.053 nan 8.370 nan 0.000 0.484 166 A N 0.541 122.683 122.820 -1.131 0.000 1.908 166 A HA -0.195 4.125 4.320 0.001 0.000 0.218 166 A C 1.202 178.168 177.584 -1.031 0.000 1.181 166 A CA 1.359 52.313 52.037 -1.806 0.000 0.627 166 A CB -0.768 16.890 19.000 -2.237 0.000 0.818 166 A HN 0.278 nan 8.150 nan 0.000 0.445 167 Y N -0.797 119.304 120.300 -0.331 0.000 2.607 167 Y HA 0.379 4.930 4.550 0.001 0.000 0.266 167 Y C 2.011 177.848 175.900 -0.106 0.000 1.178 167 Y CA -0.512 57.488 58.100 -0.167 0.000 1.226 167 Y CB -0.487 37.899 38.460 -0.123 0.000 1.144 167 Y HN 0.232 nan 8.280 nan 0.000 0.528 168 G N -0.988 107.791 108.800 -0.035 0.000 2.880 168 G HA2 -0.001 3.959 3.960 0.001 0.000 0.209 168 G HA3 -0.001 3.959 3.960 0.001 0.000 0.209 168 G C 0.823 175.735 174.900 0.021 0.000 1.157 168 G CA 0.475 45.569 45.100 -0.010 0.000 0.779 168 G HN 0.164 nan 8.290 nan 0.000 0.539 169 S N -0.504 115.226 115.700 0.050 0.000 3.641 169 S HA -0.172 4.298 4.470 0.001 0.000 0.346 169 S C 0.644 175.291 174.600 0.078 0.000 1.074 169 S CA 0.657 58.898 58.200 0.068 0.000 1.026 169 S CB -1.619 61.592 63.200 0.017 0.000 0.908 169 S HN 0.465 nan 8.310 nan 0.000 0.479 170 S N 0.337 116.107 115.700 0.116 0.000 2.651 170 S HA 0.616 5.086 4.470 0.001 0.000 0.291 170 S C 0.623 175.276 174.600 0.089 0.000 1.141 170 S CA -0.797 57.478 58.200 0.125 0.000 1.027 170 S CB 0.880 64.200 63.200 0.200 0.000 1.043 170 S HN 0.399 nan 8.310 nan 0.000 0.530 171 I N 2.164 122.743 120.570 0.016 0.000 2.618 171 I HA 0.299 4.469 4.170 0.001 0.000 0.284 171 I C 0.462 176.417 176.117 -0.271 0.000 1.146 171 I CA -0.003 61.228 61.300 -0.115 0.000 1.425 171 I CB 0.385 38.347 38.000 -0.063 0.000 1.383 171 I HN 0.596 nan 8.210 nan 0.000 0.562 172 A N 4.806 127.248 122.820 -0.630 0.000 2.380 172 A HA 0.781 5.101 4.320 0.001 0.000 0.315 172 A C -0.433 176.695 177.584 -0.760 0.000 1.101 172 A CA -0.496 50.978 52.037 -0.938 0.000 0.771 172 A CB 1.431 19.594 19.000 -1.396 0.000 1.287 172 A HN 0.618 nan 8.150 nan 0.000 0.436 173 T N 1.504 115.722 114.554 -0.561 0.000 2.779 173 T HA 0.652 5.003 4.350 0.001 0.000 0.280 173 T C -0.100 174.361 174.700 -0.400 0.000 0.987 173 T CA 0.064 61.925 62.100 -0.400 0.000 0.966 173 T CB 1.341 70.063 68.868 -0.244 0.000 0.933 173 T HN 1.153 nan 8.240 nan 0.000 0.442 174 A N 3.205 125.682 122.820 -0.571 0.000 2.337 174 A HA 0.729 5.050 4.320 0.001 0.000 0.329 174 A C -0.796 176.455 177.584 -0.556 0.000 1.146 174 A CA -0.751 50.966 52.037 -0.533 0.000 0.800 174 A CB 0.875 19.375 19.000 -0.834 0.000 1.220 174 A HN 0.903 nan 8.150 nan 0.000 0.472 175 H N 1.725 120.769 119.070 -0.043 0.000 2.658 175 H HA 0.477 5.033 4.556 0.000 0.000 0.337 175 H C -1.267 174.165 175.328 0.174 0.000 1.009 175 H CA -0.131 56.009 56.048 0.154 0.000 1.231 175 H CB 1.533 31.437 29.762 0.237 0.000 1.508 175 H HN 0.525 nan 8.280 nan 0.000 0.517 176 I N 3.016 123.764 120.570 0.296 0.000 2.465 176 I HA 0.215 4.385 4.170 0.001 0.000 0.291 176 I C 0.100 176.417 176.117 0.333 0.000 1.014 176 I CA -0.573 60.889 61.300 0.270 0.000 1.093 176 I CB 2.136 40.259 38.000 0.205 0.000 1.267 176 I HN 0.512 nan 8.210 nan 0.000 0.431 177 T N 1.978 116.661 114.554 0.216 0.000 2.907 177 T HA 0.580 4.931 4.350 0.001 0.000 0.292 177 T C -1.213 173.413 174.700 -0.123 0.000 1.043 177 T CA -0.840 61.313 62.100 0.087 0.000 1.003 177 T CB 2.121 71.027 68.868 0.063 0.000 1.084 177 T HN 0.398 nan 8.240 nan 0.000 0.483 178 Y N 1.345 121.292 120.300 -0.587 0.000 2.373 178 Y HA 0.507 5.057 4.550 -0.001 0.000 0.336 178 Y C -1.397 174.297 175.900 -0.343 0.000 0.979 178 Y CA -1.313 56.431 58.100 -0.592 0.000 1.080 178 Y CB 1.846 39.619 38.460 -1.145 0.000 1.190 178 Y HN 0.836 nan 8.280 nan 0.000 0.446 179 D N 4.769 124.689 120.400 -0.799 0.000 2.373 179 D HA 0.355 4.995 4.640 0.001 0.000 0.227 179 D C 0.460 176.206 176.300 -0.925 0.000 1.091 179 D CA 0.249 53.888 54.000 -0.601 0.000 0.840 179 D CB 1.834 42.425 40.800 -0.350 0.000 1.060 179 D HN 0.815 nan 8.370 nan 0.000 0.502 180 A N 4.584 127.027 122.820 -0.629 0.000 2.119 180 A HA -0.117 4.203 4.320 0.001 0.000 0.217 180 A C 1.920 179.401 177.584 -0.172 0.000 1.153 180 A CA 0.904 52.735 52.037 -0.342 0.000 0.692 180 A CB 0.084 19.101 19.000 0.028 0.000 0.799 180 A HN 0.442 nan 8.150 nan 0.000 0.458 181 R N 0.454 120.857 120.500 -0.162 0.000 2.057 181 R HA -0.016 4.325 4.340 0.001 0.000 0.224 181 R C 2.261 178.495 176.300 -0.110 0.000 1.136 181 R CA 1.714 57.758 56.100 -0.093 0.000 0.968 181 R CB -0.635 29.624 30.300 -0.069 0.000 0.863 181 R HN 0.566 nan 8.270 nan 0.000 0.433 182 S N 0.752 116.362 115.700 -0.150 0.000 2.593 182 S HA 0.112 4.582 4.470 0.001 0.000 0.217 182 S C -0.172 174.349 174.600 -0.130 0.000 0.966 182 S CA -0.323 57.803 58.200 -0.123 0.000 0.914 182 S CB 0.066 63.199 63.200 -0.113 0.000 0.776 182 S HN 0.085 nan 8.310 nan 0.000 0.523 183 K N 0.543 120.830 120.400 -0.189 0.000 3.150 183 K HA -0.147 4.173 4.320 0.001 0.000 0.267 183 K C -0.640 175.946 176.600 -0.023 0.000 1.028 183 K CA 0.571 56.809 56.287 -0.082 0.000 0.753 183 K CB -2.791 29.732 32.500 0.039 0.000 1.288 183 K HN 0.631 nan 8.250 nan 0.000 0.473 184 I N 0.763 121.229 120.570 -0.174 0.000 2.406 184 I HA 0.297 4.467 4.170 0.001 0.000 0.290 184 I C -0.004 176.135 176.117 0.037 0.000 0.999 184 I CA -1.285 59.986 61.300 -0.048 0.000 1.124 184 I CB 1.491 39.438 38.000 -0.089 0.000 1.289 184 I HN 0.025 nan 8.210 nan 0.000 0.441 185 L N 6.450 127.782 121.223 0.182 0.000 2.296 185 L HA 0.578 4.918 4.340 0.001 0.000 0.286 185 L C -0.483 176.472 176.870 0.143 0.000 1.023 185 L CA 0.376 55.349 54.840 0.221 0.000 0.812 185 L CB 1.633 43.849 42.059 0.262 0.000 1.223 185 L HN 0.519 nan 8.230 nan 0.000 0.421 186 T N 4.085 118.708 114.554 0.115 0.000 2.861 186 T HA 0.667 5.018 4.350 0.001 0.000 0.287 186 T C -1.046 173.735 174.700 0.134 0.000 1.003 186 T CA -0.446 61.716 62.100 0.103 0.000 0.977 186 T CB 1.761 70.666 68.868 0.061 0.000 0.996 186 T HN 0.291 nan 8.240 nan 0.000 0.448 187 V N 3.881 123.872 119.914 0.129 0.000 2.540 187 V HA 0.658 4.779 4.120 0.001 0.000 0.302 187 V C -0.885 175.298 176.094 0.148 0.000 1.035 187 V CA -0.890 61.498 62.300 0.146 0.000 0.873 187 V CB 1.630 33.512 31.823 0.099 0.000 0.992 187 V HN 0.700 nan 8.190 nan 0.000 0.428 188 L N 6.017 127.347 121.223 0.178 0.000 2.376 188 L HA 0.785 5.126 4.340 0.001 0.000 0.275 188 L C -1.276 175.706 176.870 0.186 0.000 0.987 188 L CA -0.416 54.529 54.840 0.175 0.000 0.828 188 L CB 1.567 43.719 42.059 0.154 0.000 1.249 188 L HN 0.637 nan 8.230 nan 0.000 0.409 189 L N 4.286 125.633 121.223 0.207 0.000 2.356 189 L HA 0.772 5.113 4.340 0.001 0.000 0.277 189 L C -0.833 176.143 176.870 0.176 0.000 0.996 189 L CA 0.318 55.255 54.840 0.160 0.000 0.822 189 L CB 1.984 44.172 42.059 0.216 0.000 1.256 189 L HN 0.709 nan 8.230 nan 0.000 0.413 190 S N 3.815 119.503 115.700 -0.019 0.000 2.526 190 S HA 0.665 5.135 4.470 0.001 0.000 0.293 190 S C -1.405 173.047 174.600 -0.246 0.000 1.092 190 S CA -0.350 57.838 58.200 -0.020 0.000 0.980 190 S CB 1.224 64.425 63.200 0.001 0.000 1.048 190 S HN 0.412 nan 8.310 nan 0.000 0.483 191 Y N 1.057 121.379 120.300 0.036 0.000 2.364 191 Y HA 0.315 4.866 4.550 0.000 0.000 0.340 191 Y C 1.503 177.366 175.900 -0.062 0.000 0.975 191 Y CA -0.793 57.308 58.100 0.000 0.000 1.089 191 Y CB 1.158 39.656 38.460 0.064 0.000 1.192 191 Y HN 0.781 nan 8.280 nan 0.000 0.454 192 E N 1.081 121.268 120.200 -0.022 0.000 2.065 192 E HA -0.251 4.100 4.350 0.001 0.000 0.201 192 E C 0.322 176.670 176.600 -0.419 0.000 1.016 192 E CA 1.636 57.888 56.400 -0.246 0.000 0.818 192 E CB 0.031 29.536 29.700 -0.324 0.000 0.749 192 E HN 0.632 nan 8.360 nan 0.000 0.453 193 H N -1.457 117.668 119.070 0.092 0.000 2.467 193 H HA 0.326 4.882 4.556 0.001 0.000 0.275 193 H C 0.272 175.636 175.328 0.060 0.000 1.131 193 H CA 0.345 56.429 56.048 0.060 0.000 0.989 193 H CB 0.740 30.526 29.762 0.041 0.000 1.696 193 H HN 0.162 nan 8.280 nan 0.000 0.574 194 G N 0.433 109.309 108.800 0.127 0.000 3.264 194 G HA2 0.398 4.358 3.960 0.001 0.000 0.168 194 G HA3 0.398 4.358 3.960 0.001 0.000 0.168 194 G C -0.047 174.896 174.900 0.072 0.000 1.145 194 G CA -0.855 44.307 45.100 0.104 0.000 0.855 194 G HN 0.262 nan 8.290 nan 0.000 0.629 195 R N -0.661 119.868 120.500 0.047 0.000 2.700 195 R HA 0.667 5.008 4.340 0.001 0.000 0.253 195 R C -1.385 174.898 176.300 -0.029 0.000 1.091 195 R CA -0.690 55.377 56.100 -0.055 0.000 1.104 195 R CB 1.117 31.300 30.300 -0.194 0.000 1.202 195 R HN 0.279 nan 8.270 nan 0.000 0.532 196 D N -0.529 119.779 120.400 -0.152 0.000 2.299 196 D HA 0.328 4.968 4.640 0.001 0.000 0.243 196 D C -1.106 175.034 176.300 -0.266 0.000 0.982 196 D CA -0.222 53.735 54.000 -0.071 0.000 0.924 196 D CB 1.476 42.271 40.800 -0.009 0.000 1.238 196 D HN 0.404 nan 8.370 nan 0.000 0.484 197 Y N 0.038 120.414 120.300 0.126 0.000 2.406 197 Y HA 0.495 5.045 4.550 0.000 0.000 0.340 197 Y C -0.344 175.607 175.900 0.085 0.000 0.975 197 Y CA -0.893 57.275 58.100 0.114 0.000 1.056 197 Y CB 1.594 40.136 38.460 0.136 0.000 1.210 197 Y HN 0.072 nan 8.280 nan 0.000 0.448 198 I N 4.552 125.248 120.570 0.210 0.000 2.466 198 I HA 0.509 4.679 4.170 0.001 0.000 0.289 198 I C -1.404 174.792 176.117 0.131 0.000 1.026 198 I CA -0.591 60.792 61.300 0.138 0.000 1.078 198 I CB 1.979 40.029 38.000 0.083 0.000 1.249 198 I HN 0.411 nan 8.210 nan 0.000 0.429 199 L N 5.448 126.739 121.223 0.114 0.000 2.516 199 L HA 0.737 5.078 4.340 0.001 0.000 0.267 199 L C -1.156 175.778 176.870 0.107 0.000 0.957 199 L CA 0.275 55.178 54.840 0.105 0.000 0.860 199 L CB 1.926 44.037 42.059 0.087 0.000 1.265 199 L HN 0.588 nan 8.230 nan 0.000 0.403 200 S N 2.649 118.419 115.700 0.116 0.000 2.548 200 S HA 0.808 5.278 4.470 0.001 0.000 0.286 200 S C -1.679 173.032 174.600 0.186 0.000 1.098 200 S CA -0.584 57.690 58.200 0.123 0.000 0.930 200 S CB 1.711 64.956 63.200 0.074 0.000 1.070 200 S HN 0.768 nan 8.310 nan 0.000 0.480 201 H N -0.192 118.914 119.070 0.059 0.000 3.079 201 H HA 0.484 5.040 4.556 0.001 0.000 0.356 201 H C -1.409 173.958 175.328 0.065 0.000 1.221 201 H CA -0.423 55.660 56.048 0.058 0.000 1.185 201 H CB 0.889 30.689 29.762 0.064 0.000 1.882 201 H HN 0.411 nan 8.280 nan 0.000 0.543 202 V N 4.655 124.332 119.914 -0.395 0.000 2.508 202 V HA 0.333 4.453 4.120 0.001 0.000 0.281 202 V C -0.284 175.797 176.094 -0.022 0.000 1.041 202 V CA 0.037 62.235 62.300 -0.171 0.000 1.016 202 V CB 0.822 32.527 31.823 -0.197 0.000 0.984 202 V HN 0.506 nan 8.190 nan 0.000 0.478 203 V N 4.862 124.848 119.914 0.120 0.000 2.737 203 V HA 0.399 4.519 4.120 0.001 0.000 0.298 203 V C -1.224 174.978 176.094 0.180 0.000 1.163 203 V CA -0.655 61.739 62.300 0.158 0.000 0.925 203 V CB 2.167 34.105 31.823 0.192 0.000 1.037 203 V HN 0.913 nan 8.190 nan 0.000 0.433 204 D N 5.741 126.200 120.400 0.100 0.000 2.411 204 D HA 0.230 4.870 4.640 0.001 0.000 0.225 204 D C 0.947 177.246 176.300 -0.001 0.000 1.156 204 D CA -0.245 53.803 54.000 0.081 0.000 0.874 204 D CB 1.619 42.419 40.800 0.000 0.000 1.034 204 D HN 0.445 nan 8.370 nan 0.000 0.502 205 L N 4.052 125.264 121.223 -0.019 0.000 2.079 205 L HA -0.135 4.206 4.340 0.001 0.000 0.210 205 L C 2.415 179.184 176.870 -0.168 0.000 1.081 205 L CA 1.717 56.486 54.840 -0.119 0.000 0.752 205 L CB -0.893 40.990 42.059 -0.292 0.000 0.896 205 L HN 0.560 nan 8.230 nan 0.000 0.433 206 A N -1.045 121.559 122.820 -0.362 0.000 1.940 206 A HA -0.250 4.071 4.320 0.001 0.000 0.219 206 A C 2.337 179.443 177.584 -0.798 0.000 1.176 206 A CA 1.829 53.230 52.037 -1.060 0.000 0.631 206 A CB -0.420 18.042 19.000 -0.896 0.000 0.814 206 A HN 0.429 nan 8.150 nan 0.000 0.446 207 K N -0.682 119.493 120.400 -0.376 0.000 2.305 207 K HA 0.023 4.343 4.320 0.001 0.000 0.199 207 K C 1.437 177.974 176.600 -0.105 0.000 1.047 207 K CA 1.248 57.402 56.287 -0.223 0.000 0.976 207 K CB 0.118 32.543 32.500 -0.124 0.000 0.765 207 K HN 0.550 nan 8.250 nan 0.000 0.474 208 V N -2.295 117.583 119.914 -0.060 0.000 3.645 208 V HA 0.287 4.407 4.120 0.001 0.000 0.275 208 V C 0.474 176.606 176.094 0.063 0.000 1.356 208 V CA -0.265 62.043 62.300 0.012 0.000 1.051 208 V CB -0.085 31.752 31.823 0.024 0.000 0.828 208 V HN -0.050 nan 8.190 nan 0.000 0.441 209 L N 1.699 122.990 121.223 0.114 0.000 2.341 209 L HA 0.628 4.968 4.340 0.001 0.000 0.267 209 L C -2.436 174.663 176.870 0.381 0.000 1.009 209 L CA -2.147 52.803 54.840 0.185 0.000 0.819 209 L CB 2.758 44.906 42.059 0.148 0.000 1.323 209 L HN -0.066 nan 8.230 nan 0.000 0.425 210 P HA 0.042 nan 4.420 nan 0.000 0.271 210 P C -0.354 176.877 177.300 -0.115 0.000 1.244 210 P CA -0.231 62.964 63.100 0.159 0.000 0.793 210 P CB 0.617 32.323 31.700 0.010 0.000 0.984 211 Q N -0.481 118.868 119.800 -0.752 0.000 2.234 211 Q HA -0.105 4.235 4.340 0.001 0.000 0.206 211 Q C 0.437 176.085 176.000 -0.586 0.000 0.980 211 Q CA 1.493 56.535 55.803 -1.269 0.000 0.869 211 Q CB -0.132 27.963 28.738 -1.070 0.000 0.912 211 Q HN 0.422 nan 8.270 nan 0.000 0.436 212 K N 0.457 120.682 120.400 -0.292 0.000 2.397 212 K HA 0.433 4.753 4.320 0.001 0.000 0.253 212 K C -1.041 175.497 176.600 -0.102 0.000 0.932 212 K CA -0.471 55.730 56.287 -0.143 0.000 0.795 212 K CB 2.500 34.955 32.500 -0.074 0.000 1.159 212 K HN -0.089 nan 8.250 nan 0.000 0.424 213 V N -0.469 119.393 119.914 -0.087 0.000 3.155 213 V HA 0.667 4.788 4.120 0.001 0.000 0.313 213 V C -0.856 175.177 176.094 -0.103 0.000 1.162 213 V CA -1.287 60.964 62.300 -0.082 0.000 1.048 213 V CB 1.832 33.607 31.823 -0.079 0.000 1.092 213 V HN 0.863 nan 8.190 nan 0.000 0.447 214 R N 1.741 122.178 120.500 -0.104 0.000 2.532 214 R HA 0.858 5.198 4.340 0.001 0.000 0.295 214 R C -0.704 175.420 176.300 -0.293 0.000 0.968 214 R CA -0.707 55.312 56.100 -0.135 0.000 0.916 214 R CB 1.879 32.138 30.300 -0.067 0.000 1.124 214 R HN 0.964 nan 8.270 nan 0.000 0.463 215 I N -1.357 118.979 120.570 -0.391 0.000 2.603 215 I HA 0.921 5.091 4.170 0.001 0.000 0.300 215 I C -0.233 175.390 176.117 -0.824 0.000 1.017 215 I CA -0.829 60.046 61.300 -0.707 0.000 1.098 215 I CB 2.339 40.014 38.000 -0.543 0.000 1.279 215 I HN 0.919 nan 8.210 nan 0.000 0.437 216 G N 3.587 111.423 108.800 -1.607 0.000 2.335 216 G HA2 0.442 4.403 3.960 0.001 0.000 0.291 216 G HA3 0.442 4.403 3.960 0.001 0.000 0.291 216 G C -2.037 171.798 174.900 -1.774 0.000 1.261 216 G CA -0.817 43.426 45.100 -1.428 0.000 0.871 216 G HN 0.518 nan 8.290 nan 0.000 0.491 217 F N 0.504 120.103 119.950 -0.584 0.000 2.495 217 F HA 0.816 5.344 4.527 0.001 0.000 0.327 217 F C 0.588 176.400 175.800 0.020 0.000 1.103 217 F CA -0.751 57.056 58.000 -0.322 0.000 0.949 217 F CB 2.566 41.294 39.000 -0.454 0.000 1.142 217 F HN 0.428 nan 8.300 nan 0.000 0.457 218 S N 1.536 117.371 115.700 0.225 0.000 2.538 218 S HA 0.917 5.388 4.470 0.001 0.000 0.288 218 S C -1.143 173.481 174.600 0.041 0.000 1.108 218 S CA -0.370 57.875 58.200 0.075 0.000 0.971 218 S CB 1.246 64.365 63.200 -0.135 0.000 1.041 218 S HN 0.912 nan 8.310 nan 0.000 0.483 219 A N 2.393 125.219 122.820 0.010 0.000 2.515 219 A HA 0.959 5.279 4.320 0.001 0.000 0.296 219 A C -0.211 177.385 177.584 0.020 0.000 1.094 219 A CA -0.494 51.553 52.037 0.017 0.000 0.718 219 A CB 1.670 20.666 19.000 -0.007 0.000 1.307 219 A HN 1.188 nan 8.150 nan 0.000 0.408 220 G N -0.312 108.510 108.800 0.037 0.000 2.719 220 G HA2 0.714 4.674 3.960 0.001 0.000 0.298 220 G HA3 0.714 4.674 3.960 0.001 0.000 0.298 220 G C -0.877 174.040 174.900 0.028 0.000 1.433 220 G CA 0.089 45.226 45.100 0.061 0.000 1.034 220 G HN 1.912 nan 8.290 nan 0.000 0.517 221 V N -0.082 119.831 119.914 -0.002 0.000 3.040 221 V HA 1.042 5.162 4.120 0.001 0.000 0.312 221 V C 0.709 176.740 176.094 -0.107 0.000 1.115 221 V CA 0.092 62.353 62.300 -0.064 0.000 0.998 221 V CB 1.177 32.947 31.823 -0.088 0.000 1.042 221 V HN 2.583 nan 8.190 nan 0.000 0.433 222 G N 1.382 110.108 108.800 -0.124 0.000 2.472 222 G HA2 0.261 4.221 3.960 0.001 0.000 0.205 222 G HA3 0.261 4.221 3.960 0.001 0.000 0.205 222 G C -1.137 173.756 174.900 -0.011 0.000 1.270 222 G CA 0.487 45.517 45.100 -0.115 0.000 0.974 222 G HN 2.635 nan 8.290 nan 0.000 0.542 223 Y N -2.614 117.592 120.300 -0.157 0.000 2.641 223 Y HA 0.586 5.137 4.550 0.000 0.000 0.333 223 Y C -0.015 175.861 175.900 -0.040 0.000 1.174 223 Y CA -0.336 57.694 58.100 -0.116 0.000 1.057 223 Y CB 0.828 39.208 38.460 -0.135 0.000 1.322 223 Y HN 0.901 nan 8.280 nan 0.000 0.457 224 D N 0.168 120.569 120.400 0.002 0.000 2.811 224 D HA -0.231 4.410 4.640 0.001 0.000 0.231 224 D C -0.447 175.904 176.300 0.085 0.000 1.157 224 D CA 1.996 56.016 54.000 0.033 0.000 0.716 224 D CB -0.386 40.468 40.800 0.090 0.000 1.077 224 D HN 0.811 nan 8.370 nan 0.000 0.428 225 E N -0.864 119.355 120.200 0.032 0.000 2.372 225 E HA 0.584 4.934 4.350 0.001 0.000 0.279 225 E C -1.849 174.770 176.600 0.031 0.000 0.946 225 E CA -0.879 55.567 56.400 0.077 0.000 0.769 225 E CB 2.458 32.159 29.700 0.001 0.000 1.230 225 E HN -0.052 nan 8.360 nan 0.000 0.442 226 V N 2.351 122.288 119.914 0.039 0.000 2.891 226 V HA 0.523 4.643 4.120 0.001 0.000 0.304 226 V C -1.536 174.443 176.094 -0.191 0.000 1.171 226 V CA -0.166 62.066 62.300 -0.114 0.000 0.943 226 V CB 2.377 34.104 31.823 -0.161 0.000 1.037 226 V HN 0.784 nan 8.190 nan 0.000 0.427 227 T N 6.658 121.059 114.554 -0.256 0.000 2.794 227 T HA 0.669 5.019 4.350 0.001 0.000 0.280 227 T C -1.377 173.115 174.700 -0.347 0.000 0.987 227 T CA 0.027 62.018 62.100 -0.181 0.000 0.993 227 T CB 0.913 69.734 68.868 -0.079 0.000 0.939 227 T HN 0.533 nan 8.240 nan 0.000 0.449 228 Y N 2.564 122.892 120.300 0.045 0.000 2.335 228 Y HA 0.481 5.031 4.550 0.001 0.000 0.338 228 Y C 0.122 176.014 175.900 -0.012 0.000 0.977 228 Y CA -1.470 56.628 58.100 -0.003 0.000 1.114 228 Y CB 0.873 39.342 38.460 0.015 0.000 1.182 228 Y HN 0.384 nan 8.280 nan 0.000 0.463 229 I N 5.060 125.633 120.570 0.004 0.000 2.325 229 I HA 0.130 4.301 4.170 0.001 0.000 0.291 229 I C 0.647 176.866 176.117 0.169 0.000 1.019 229 I CA -0.090 61.161 61.300 -0.082 0.000 1.302 229 I CB 1.154 38.803 38.000 -0.584 0.000 1.401 229 I HN 0.809 nan 8.210 nan 0.000 0.485 230 L N 4.462 125.833 121.223 0.247 0.000 2.463 230 L HA 0.125 4.466 4.340 0.001 0.000 0.219 230 L C 0.586 177.604 176.870 0.247 0.000 1.088 230 L CA 0.338 55.338 54.840 0.267 0.000 0.849 230 L CB -0.100 42.048 42.059 0.148 0.000 1.012 230 L HN 0.765 nan 8.230 nan 0.000 0.468 231 S N -2.294 113.579 115.700 0.287 0.000 2.567 231 S HA 0.545 5.016 4.470 0.001 0.000 0.270 231 S C -2.114 172.787 174.600 0.502 0.000 1.152 231 S CA -0.737 57.546 58.200 0.137 0.000 0.835 231 S CB 2.325 65.595 63.200 0.117 0.000 1.115 231 S HN 0.143 nan 8.310 nan 0.000 0.459 232 W N 1.904 123.406 121.300 0.336 0.000 3.624 232 W HA 0.616 5.276 4.660 -0.000 0.000 0.312 232 W C -2.021 174.808 176.519 0.516 0.000 1.203 232 W CA -0.571 57.113 57.345 0.565 0.000 1.225 232 W CB 1.164 31.132 29.460 0.847 0.000 1.321 232 W HN 1.120 nan 8.180 nan 0.000 0.506 233 H N 5.006 124.253 119.070 0.296 0.000 2.679 233 H HA 0.698 5.254 4.556 0.001 0.000 0.360 233 H C -2.078 172.962 175.328 -0.481 0.000 1.105 233 H CA -0.820 55.118 56.048 -0.184 0.000 1.196 233 H CB 1.622 31.342 29.762 -0.070 0.000 1.636 233 H HN 0.239 nan 8.280 nan 0.000 0.531 234 F N 6.252 125.128 119.950 -1.789 0.000 2.561 234 F HA 0.501 5.028 4.527 0.000 0.000 0.313 234 F C -2.271 172.850 175.800 -1.131 0.000 1.126 234 F CA -0.979 56.143 58.000 -1.463 0.000 0.918 234 F CB 1.221 39.219 39.000 -1.669 0.000 1.199 234 F HN 0.523 nan 8.300 nan 0.000 0.444 235 F N 5.230 124.401 119.950 -1.298 0.000 2.557 235 F HA 0.663 5.190 4.527 0.000 0.000 0.316 235 F C -1.358 174.103 175.800 -0.565 0.000 1.141 235 F CA -0.335 57.281 58.000 -0.640 0.000 0.922 235 F CB 1.679 40.538 39.000 -0.236 0.000 1.194 235 F HN 0.493 nan 8.300 nan 0.000 0.443 236 S N 3.498 118.568 115.700 -1.050 0.000 2.568 236 S HA 0.820 5.291 4.470 0.001 0.000 0.293 236 S C -0.782 173.397 174.600 -0.702 0.000 1.089 236 S CA -0.745 57.129 58.200 -0.544 0.000 0.945 236 S CB 1.937 65.134 63.200 -0.005 0.000 1.077 236 S HN 0.834 nan 8.310 nan 0.000 0.485 237 T N 1.265 115.689 114.554 -0.217 0.000 2.912 237 T HA 0.517 4.867 4.350 0.001 0.000 0.299 237 T C -0.348 174.408 174.700 0.094 0.000 1.052 237 T CA -0.614 61.463 62.100 -0.039 0.000 0.996 237 T CB 0.943 69.927 68.868 0.192 0.000 1.070 237 T HN 0.417 nan 8.240 nan 0.000 0.465 238 L N 2.497 123.785 121.223 0.109 0.000 2.592 238 L HA 0.361 4.701 4.340 0.001 0.000 0.227 238 L C 0.571 177.509 176.870 0.112 0.000 1.127 238 L CA 0.298 55.227 54.840 0.148 0.000 0.884 238 L CB -0.682 41.463 42.059 0.144 0.000 1.065 238 L HN 0.665 nan 8.230 nan 0.000 0.457 239 D N 0.943 121.400 120.400 0.096 0.000 2.752 239 D HA 0.195 4.836 4.640 0.001 0.000 0.225 239 D C 1.522 177.856 176.300 0.056 0.000 1.104 239 D CA 1.510 55.555 54.000 0.075 0.000 0.832 239 D CB 0.284 41.130 40.800 0.077 0.000 1.161 239 D HN 0.379 nan 8.370 nan 0.000 0.505 240 G N 2.204 111.031 108.800 0.044 0.000 2.179 240 G HA2 -0.298 3.662 3.960 0.001 0.000 0.260 240 G HA3 -0.298 3.662 3.960 0.001 0.000 0.260 240 G C 0.676 175.601 174.900 0.041 0.000 0.977 240 G CA 0.708 45.827 45.100 0.031 0.000 0.641 240 G HN 0.796 nan 8.290 nan 0.000 0.533 241 T N -2.367 112.225 114.554 0.065 0.000 3.256 241 T HA 0.511 4.861 4.350 0.001 0.000 0.249 241 T C 0.924 175.673 174.700 0.082 0.000 0.975 241 T CA 0.402 62.550 62.100 0.080 0.000 1.011 241 T CB 0.036 68.975 68.868 0.118 0.000 1.127 241 T HN 0.493 nan 8.240 nan 0.000 0.543 242 N N 0.166 118.901 118.700 0.059 0.000 2.955 242 N HA -0.144 4.596 4.740 0.001 0.000 0.230 242 N C 0.031 175.568 175.510 0.046 0.000 0.891 242 N CA 1.339 54.418 53.050 0.049 0.000 1.002 242 N CB -0.422 38.095 38.487 0.050 0.000 1.063 242 N HN 0.558 nan 8.380 nan 0.000 0.601 243 K N 0.000 120.433 120.400 0.056 0.000 2.780 243 K HA 0.000 4.320 4.320 0.001 0.000 0.191 243 K CA 0.000 56.316 56.287 0.048 0.000 0.838 243 K CB 0.000 32.531 32.500 0.052 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543