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 1nji_1_C DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVDAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVG GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 R N -0.031 120.465 120.500 -0.008 0.000 2.828 2 R HA 0.604 4.944 4.340 -0.000 0.000 0.264 2 R C -0.039 176.252 176.300 -0.015 0.000 1.022 2 R CA -0.995 55.102 56.100 -0.006 0.000 1.021 2 R CB 1.257 31.560 30.300 0.005 0.000 1.163 2 R HN 0.355 nan 8.270 nan 0.000 0.494 3 R N 1.916 122.407 120.500 -0.015 0.000 2.623 3 R HA 0.095 4.435 4.340 -0.000 0.000 0.271 3 R C 0.575 176.863 176.300 -0.020 0.000 1.043 3 R CA 0.050 56.133 56.100 -0.027 0.000 1.083 3 R CB -0.181 30.102 30.300 -0.028 0.000 0.974 3 R HN 0.600 nan 8.270 nan 0.000 0.436 4 I N -1.195 119.353 120.570 -0.037 0.000 2.886 4 I HA 0.043 4.213 4.170 -0.000 0.000 0.299 4 I C 1.691 177.805 176.117 -0.004 0.000 1.044 4 I CA -0.678 60.616 61.300 -0.010 0.000 1.310 4 I CB 0.702 38.670 38.000 -0.053 0.000 1.441 4 I HN 0.574 nan 8.210 nan 0.000 0.578 5 Q N 2.824 122.647 119.800 0.039 0.000 2.096 5 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 5 Q C 1.936 177.900 176.000 -0.060 0.000 0.993 5 Q CA 2.616 58.441 55.803 0.036 0.000 0.862 5 Q CB -0.583 28.210 28.738 0.093 0.000 0.915 5 Q HN 1.060 nan 8.270 nan 0.000 0.416 6 G N -0.234 108.536 108.800 -0.051 0.000 2.516 6 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 6 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 6 G C 1.086 175.896 174.900 -0.150 0.000 1.107 6 G CA 0.913 45.955 45.100 -0.096 0.000 0.747 6 G HN 0.470 nan 8.290 nan 0.000 0.567 7 Q N -0.978 118.740 119.800 -0.136 0.000 2.297 7 Q HA 0.105 4.445 4.340 -0.000 0.000 0.203 7 Q C 2.765 178.653 176.000 -0.187 0.000 0.931 7 Q CA 0.130 55.852 55.803 -0.135 0.000 0.885 7 Q CB 0.109 28.793 28.738 -0.089 0.000 0.991 7 Q HN 0.179 nan 8.270 nan 0.000 0.498 8 R N 0.745 121.111 120.500 -0.223 0.000 2.115 8 R HA -0.012 4.328 4.340 -0.000 0.000 0.230 8 R C 1.974 177.864 176.300 -0.683 0.000 1.111 8 R CA 1.081 57.020 56.100 -0.269 0.000 0.976 8 R CB -0.191 30.064 30.300 -0.075 0.000 0.870 8 R HN 0.136 nan 8.270 nan 0.000 0.445 9 R N -0.822 119.083 120.500 -0.992 0.000 2.094 9 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 9 R C 2.234 178.238 176.300 -0.495 0.000 1.137 9 R CA 1.764 57.184 56.100 -1.134 0.000 0.943 9 R CB -0.902 29.044 30.300 -0.589 0.000 0.850 9 R HN 0.424 nan 8.270 nan 0.000 0.433 10 G N 0.938 109.564 108.800 -0.290 0.000 2.469 10 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 10 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 10 G C 1.242 176.079 174.900 -0.106 0.000 1.136 10 G CA 0.745 45.754 45.100 -0.151 0.000 0.759 10 G HN 0.345 nan 8.290 nan 0.000 0.562 11 R N 0.276 120.707 120.500 -0.114 0.000 2.303 11 R HA 0.039 4.379 4.340 -0.000 0.000 0.225 11 R C 1.832 178.132 176.300 0.000 0.000 1.114 11 R CA 0.438 56.512 56.100 -0.043 0.000 1.007 11 R CB -0.405 29.881 30.300 -0.023 0.000 0.861 11 R HN 0.422 nan 8.270 nan 0.000 0.471 12 G N 1.918 110.722 108.800 0.007 0.000 2.273 12 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.280 12 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.280 12 G C 0.304 175.270 174.900 0.111 0.000 1.047 12 G CA 0.589 45.728 45.100 0.064 0.000 0.869 12 G HN 0.481 nan 8.290 nan 0.000 0.502 13 T N -2.924 111.744 114.554 0.191 0.000 2.754 13 T HA 0.619 4.969 4.350 -0.000 0.000 0.286 13 T C 1.662 176.445 174.700 0.138 0.000 0.997 13 T CA 0.672 62.868 62.100 0.161 0.000 0.982 13 T CB 1.541 70.520 68.868 0.185 0.000 1.027 13 T HN 0.749 nan 8.240 nan 0.000 0.529 14 S N 0.389 116.122 115.700 0.055 0.000 2.368 14 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 14 S C 2.086 176.663 174.600 -0.038 0.000 1.044 14 S CA 2.307 60.510 58.200 0.006 0.000 1.062 14 S CB -1.534 61.654 63.200 -0.019 0.000 0.931 14 S HN 0.846 nan 8.310 nan 0.000 0.440 15 T N 0.617 115.093 114.554 -0.129 0.000 2.822 15 T HA -0.101 4.249 4.350 -0.000 0.000 0.270 15 T C 1.010 175.430 174.700 -0.465 0.000 1.064 15 T CA 1.646 63.533 62.100 -0.355 0.000 1.131 15 T CB -0.431 68.062 68.868 -0.625 0.000 0.858 15 T HN 0.554 nan 8.240 nan 0.000 0.483 16 F N 0.024 119.982 119.950 0.014 0.000 2.678 16 F HA 0.358 4.885 4.527 -0.000 0.000 0.305 16 F C 1.337 177.148 175.800 0.018 0.000 1.090 16 F CA -0.624 57.387 58.000 0.019 0.000 1.272 16 F CB 0.164 39.174 39.000 0.017 0.000 1.060 16 F HN -0.218 nan 8.300 nan 0.000 0.576 17 R N 0.868 121.454 120.500 0.143 0.000 2.560 17 R HA 0.615 4.955 4.340 -0.000 0.000 0.270 17 R C 0.055 176.384 176.300 0.048 0.000 1.074 17 R CA -0.362 55.793 56.100 0.091 0.000 1.140 17 R CB 0.721 31.057 30.300 0.059 0.000 1.073 17 R HN 0.089 nan 8.270 nan 0.000 0.527 18 A N 2.740 125.579 122.820 0.032 0.000 2.327 18 A HA 0.314 4.634 4.320 -0.000 0.000 0.283 18 A C -1.954 175.526 177.584 -0.172 0.000 1.127 18 A CA -1.544 50.481 52.037 -0.020 0.000 0.810 18 A CB 0.289 19.338 19.000 0.081 0.000 1.066 18 A HN 0.528 nan 8.150 nan 0.000 0.492 19 P HA 0.039 nan 4.420 nan 0.000 0.237 19 P C 0.691 177.561 177.300 -0.718 0.000 1.701 19 P CA 0.213 63.115 63.100 -0.330 0.000 0.955 19 P CB -0.222 31.299 31.700 -0.299 0.000 1.937 20 S N 1.589 116.971 115.700 -0.529 0.000 2.393 20 S HA -0.231 4.239 4.470 -0.000 0.000 0.234 20 S C 1.771 176.203 174.600 -0.280 0.000 1.064 20 S CA 1.921 59.845 58.200 -0.460 0.000 1.088 20 S CB -1.161 61.990 63.200 -0.082 0.000 0.939 20 S HN 0.646 nan 8.310 nan 0.000 0.448 21 H N 0.449 119.406 119.070 -0.187 0.000 2.560 21 H HA 0.122 4.678 4.556 -0.000 0.000 0.283 21 H C 1.672 176.959 175.328 -0.068 0.000 1.028 21 H CA 0.996 56.991 56.048 -0.089 0.000 1.221 21 H CB -0.338 29.385 29.762 -0.066 0.000 1.363 21 H HN 0.334 nan 8.280 nan 0.000 0.594 22 R N -0.393 119.700 120.500 -0.679 0.000 2.362 22 R HA 0.172 4.512 4.340 -0.000 0.000 0.227 22 R C -0.255 176.023 176.300 -0.036 0.000 0.905 22 R CA -0.227 55.632 56.100 -0.402 0.000 1.067 22 R CB 0.433 30.434 30.300 -0.498 0.000 1.078 22 R HN 0.279 nan 8.270 nan 0.000 0.516 23 Y N 0.437 120.665 120.300 -0.121 0.000 2.304 23 Y HA 0.053 4.603 4.550 -0.000 0.000 0.327 23 Y C 1.367 177.238 175.900 -0.048 0.000 1.209 23 Y CA -0.627 57.430 58.100 -0.072 0.000 1.299 23 Y CB 1.313 39.740 38.460 -0.055 0.000 1.249 23 Y HN -0.134 nan 8.280 nan 0.000 0.519 24 K N 2.025 122.485 120.400 0.100 0.000 2.017 24 K HA 0.248 4.568 4.320 -0.000 0.000 0.207 24 K C -0.076 176.539 176.600 0.024 0.000 1.035 24 K CA 0.686 56.997 56.287 0.039 0.000 0.947 24 K CB 0.114 32.615 32.500 0.001 0.000 0.749 24 K HN 0.616 nan 8.250 nan 0.000 0.443 25 A N 1.110 123.922 122.820 -0.012 0.000 2.539 25 A HA 0.212 4.532 4.320 -0.000 0.000 0.296 25 A C -1.708 175.852 177.584 -0.040 0.000 1.073 25 A CA -0.700 51.329 52.037 -0.013 0.000 0.700 25 A CB 1.475 20.469 19.000 -0.011 0.000 1.296 25 A HN 0.230 nan 8.150 nan 0.000 0.405 26 D N 2.699 123.082 120.400 -0.028 0.000 2.468 26 D HA 0.256 4.896 4.640 -0.000 0.000 0.218 26 D C -0.371 175.892 176.300 -0.061 0.000 1.155 26 D CA -0.079 53.893 54.000 -0.046 0.000 0.924 26 D CB -0.009 40.774 40.800 -0.027 0.000 1.029 26 D HN 0.472 nan 8.370 nan 0.000 0.515 27 L N 3.473 124.647 121.223 -0.081 0.000 2.654 27 L HA 0.079 4.419 4.340 -0.000 0.000 0.271 27 L C 0.774 177.567 176.870 -0.129 0.000 1.169 27 L CA 0.702 55.490 54.840 -0.088 0.000 0.947 27 L CB -0.004 41.997 42.059 -0.096 0.000 1.232 27 L HN 0.259 nan 8.230 nan 0.000 0.486 28 E N 1.719 121.848 120.200 -0.119 0.000 2.366 28 E HA 0.333 4.683 4.350 -0.000 0.000 0.278 28 E C -1.080 175.455 176.600 -0.108 0.000 0.923 28 E CA -1.036 55.261 56.400 -0.171 0.000 0.761 28 E CB 1.795 31.430 29.700 -0.108 0.000 1.231 28 E HN 0.425 nan 8.360 nan 0.000 0.443 29 H N 1.729 120.779 119.070 -0.032 0.000 2.897 29 H HA 0.100 4.656 4.556 -0.000 0.000 0.347 29 H C 0.466 175.754 175.328 -0.065 0.000 1.068 29 H CA 0.500 56.529 56.048 -0.032 0.000 1.426 29 H CB 0.454 30.200 29.762 -0.026 0.000 1.410 29 H HN 0.227 nan 8.280 nan 0.000 0.597 30 R N 1.784 122.302 120.500 0.030 0.000 2.774 30 R HA 0.108 4.448 4.340 -0.000 0.000 0.269 30 R C 0.137 176.390 176.300 -0.079 0.000 1.068 30 R CA -0.128 55.903 56.100 -0.115 0.000 1.180 30 R CB 0.618 30.709 30.300 -0.349 0.000 1.077 30 R HN 0.537 nan 8.270 nan 0.000 0.513 31 K N 0.982 121.321 120.400 -0.101 0.000 2.185 31 K HA 0.338 4.658 4.320 -0.000 0.000 0.269 31 K C -1.048 175.501 176.600 -0.086 0.000 0.987 31 K CA -0.536 55.709 56.287 -0.069 0.000 0.865 31 K CB 1.932 34.400 32.500 -0.054 0.000 1.090 31 K HN 0.162 nan 8.250 nan 0.000 0.450 32 V N 3.507 123.384 119.914 -0.062 0.000 2.487 32 V HA 0.052 4.172 4.120 -0.000 0.000 0.298 32 V C 0.505 176.578 176.094 -0.034 0.000 1.028 32 V CA -0.683 61.584 62.300 -0.054 0.000 0.860 32 V CB 1.462 33.257 31.823 -0.046 0.000 0.991 32 V HN 0.764 nan 8.190 nan 0.000 0.427 33 E N 2.123 122.305 120.200 -0.029 0.000 2.065 33 E HA -0.103 4.247 4.350 -0.000 0.000 0.201 33 E C 0.670 177.261 176.600 -0.015 0.000 1.016 33 E CA 1.798 58.186 56.400 -0.020 0.000 0.818 33 E CB 0.099 29.790 29.700 -0.015 0.000 0.749 33 E HN 0.796 nan 8.360 nan 0.000 0.453 34 D N -5.039 115.353 120.400 -0.013 0.000 3.056 34 D HA 0.156 4.796 4.640 -0.000 0.000 0.303 34 D C 0.443 176.740 176.300 -0.005 0.000 1.195 34 D CA 0.561 54.556 54.000 -0.009 0.000 0.721 34 D CB 0.052 40.848 40.800 -0.006 0.000 1.276 34 D HN 0.275 nan 8.370 nan 0.000 0.452 35 G N 1.207 110.006 108.800 -0.002 0.000 2.383 35 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.229 35 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.229 35 G C 0.671 175.573 174.900 0.005 0.000 1.089 35 G CA 1.422 46.523 45.100 0.002 0.000 0.640 35 G HN 1.535 nan 8.290 nan 0.000 0.510 36 D N -2.040 118.362 120.400 0.004 0.000 2.202 36 D HA -0.284 4.356 4.640 -0.000 0.000 0.165 36 D C 2.208 178.521 176.300 0.022 0.000 1.170 36 D CA 3.153 57.159 54.000 0.009 0.000 1.110 36 D CB -1.725 39.080 40.800 0.008 0.000 1.160 36 D HN 1.945 nan 8.370 nan 0.000 0.496 37 V N -0.742 119.184 119.914 0.020 0.000 2.481 37 V HA -0.220 3.900 4.120 -0.000 0.000 0.263 37 V C 1.597 177.721 176.094 0.050 0.000 1.108 37 V CA 1.558 63.876 62.300 0.029 0.000 1.113 37 V CB -1.026 30.810 31.823 0.023 0.000 0.684 37 V HN 0.458 nan 8.190 nan 0.000 0.467 38 I N 2.241 122.845 120.570 0.057 0.000 2.752 38 I HA 0.405 4.575 4.170 -0.000 0.000 0.286 38 I C 0.535 176.760 176.117 0.180 0.000 1.180 38 I CA 1.279 62.645 61.300 0.110 0.000 1.404 38 I CB -0.716 37.318 38.000 0.058 0.000 1.389 38 I HN 0.608 nan 8.210 nan 0.000 0.549 39 A N 5.212 128.162 122.820 0.215 0.000 2.556 39 A HA 0.956 5.276 4.320 -0.000 0.000 0.294 39 A C -0.178 177.451 177.584 0.074 0.000 1.091 39 A CA -0.129 51.996 52.037 0.146 0.000 0.704 39 A CB 2.049 21.081 19.000 0.054 0.000 1.300 39 A HN 0.772 nan 8.150 nan 0.000 0.406 40 G N -0.872 107.798 108.800 -0.217 0.000 2.682 40 G HA2 0.628 4.588 3.960 -0.000 0.000 0.290 40 G HA3 0.628 4.588 3.960 -0.000 0.000 0.290 40 G C -1.216 173.476 174.900 -0.346 0.000 1.425 40 G CA -0.336 44.470 45.100 -0.491 0.000 0.807 40 G HN 0.822 nan 8.290 nan 0.000 0.482 41 T N 0.424 114.801 114.554 -0.295 0.000 2.807 41 T HA 0.465 4.815 4.350 -0.000 0.000 0.279 41 T C 0.069 174.664 174.700 -0.175 0.000 0.993 41 T CA -0.325 61.666 62.100 -0.182 0.000 0.970 41 T CB 1.773 70.575 68.868 -0.110 0.000 0.950 41 T HN 0.434 nan 8.240 nan 0.000 0.441 42 V N 4.225 124.060 119.914 -0.131 0.000 2.485 42 V HA 0.028 4.148 4.120 -0.000 0.000 0.287 42 V C 1.156 177.208 176.094 -0.070 0.000 1.022 42 V CA 0.331 62.573 62.300 -0.097 0.000 1.067 42 V CB 0.759 32.542 31.823 -0.066 0.000 0.967 42 V HN 0.849 nan 8.190 nan 0.000 0.479 43 V N 3.137 123.015 119.914 -0.060 0.000 3.565 43 V HA 0.239 4.359 4.120 -0.000 0.000 0.260 43 V C 0.291 176.371 176.094 -0.024 0.000 1.231 43 V CA 0.896 63.172 62.300 -0.039 0.000 1.100 43 V CB 0.228 32.031 31.823 -0.033 0.000 0.807 43 V HN 1.039 nan 8.190 nan 0.000 0.454 44 D N -1.597 118.790 120.400 -0.021 0.000 2.798 44 D HA 0.270 4.910 4.640 -0.000 0.000 0.265 44 D C -1.911 174.384 176.300 -0.008 0.000 1.223 44 D CA -0.423 53.570 54.000 -0.011 0.000 0.743 44 D CB 1.425 42.222 40.800 -0.004 0.000 1.276 44 D HN -0.180 nan 8.370 nan 0.000 0.421 45 I N 2.234 122.803 120.570 -0.001 0.000 2.389 45 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 45 I C 0.221 176.347 176.117 0.015 0.000 0.999 45 I CA -0.401 60.901 61.300 0.003 0.000 1.129 45 I CB 1.170 39.172 38.000 0.004 0.000 1.288 45 I HN 0.364 nan 8.210 nan 0.000 0.444 46 E N 3.400 123.610 120.200 0.017 0.000 2.339 46 E HA 0.374 4.724 4.350 -0.000 0.000 0.262 46 E C -1.133 175.498 176.600 0.052 0.000 0.934 46 E CA -0.942 55.480 56.400 0.036 0.000 0.802 46 E CB 2.239 31.954 29.700 0.025 0.000 1.275 46 E HN 0.481 nan 8.360 nan 0.000 0.427 47 H N 0.689 119.751 119.070 -0.014 0.000 2.580 47 H HA 0.127 4.683 4.556 -0.000 0.000 0.322 47 H C -1.113 174.201 175.328 -0.023 0.000 1.082 47 H CA -0.308 55.730 56.048 -0.018 0.000 1.383 47 H CB 0.849 30.603 29.762 -0.015 0.000 1.450 47 H HN 0.245 nan 8.280 nan 0.000 0.505 48 D N 5.874 125.916 120.400 -0.597 0.000 2.396 48 D HA 0.176 4.816 4.640 -0.000 0.000 0.225 48 D C -1.857 174.064 176.300 -0.632 0.000 1.121 48 D CA -2.622 51.105 54.000 -0.454 0.000 0.853 48 D CB 1.544 42.162 40.800 -0.303 0.000 1.043 48 D HN 0.424 nan 8.370 nan 0.000 0.500 49 P HA -0.106 nan 4.420 nan 0.000 0.218 49 P C 0.811 178.024 177.300 -0.146 0.000 1.148 49 P CA 1.029 64.064 63.100 -0.107 0.000 0.822 49 P CB 0.301 32.067 31.700 0.110 0.000 0.784 50 A N -0.667 121.893 122.820 -0.433 0.000 2.119 50 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 50 A C 1.884 179.273 177.584 -0.324 0.000 1.152 50 A CA 0.902 52.542 52.037 -0.662 0.000 0.708 50 A CB -0.431 17.846 19.000 -1.205 0.000 0.805 50 A HN 0.141 nan 8.150 nan 0.000 0.460 51 R N -1.781 118.560 120.500 -0.264 0.000 2.531 51 R HA 0.247 4.587 4.340 -0.000 0.000 0.316 51 R C 0.156 176.386 176.300 -0.116 0.000 0.955 51 R CA 0.520 56.519 56.100 -0.168 0.000 1.120 51 R CB 0.360 30.561 30.300 -0.164 0.000 1.361 51 R HN 0.223 nan 8.270 nan 0.000 0.534 52 S N 0.485 116.103 115.700 -0.137 0.000 3.581 52 S HA -0.203 4.267 4.470 -0.000 0.000 0.354 52 S C -0.256 174.338 174.600 -0.010 0.000 1.059 52 S CA 0.823 59.027 58.200 0.008 0.000 1.060 52 S CB -1.007 62.232 63.200 0.065 0.000 0.908 52 S HN 0.645 nan 8.310 nan 0.000 0.475 53 A N 0.669 123.419 122.820 -0.116 0.000 2.572 53 A HA 0.851 5.171 4.320 -0.000 0.000 0.295 53 A C -2.825 174.707 177.584 -0.086 0.000 1.072 53 A CA -1.685 50.317 52.037 -0.058 0.000 0.691 53 A CB 1.438 20.403 19.000 -0.058 0.000 1.291 53 A HN 0.127 nan 8.150 nan 0.000 0.404 54 P HA 0.404 nan 4.420 nan 0.000 0.272 54 P C -0.692 176.584 177.300 -0.040 0.000 1.240 54 P CA -0.029 63.062 63.100 -0.014 0.000 0.791 54 P CB 1.310 33.018 31.700 0.013 0.000 0.978 55 V N 0.445 120.340 119.914 -0.032 0.000 2.932 55 V HA 0.588 4.708 4.120 -0.000 0.000 0.307 55 V C -0.855 175.232 176.094 -0.013 0.000 1.147 55 V CA -0.896 61.386 62.300 -0.032 0.000 0.951 55 V CB 2.205 33.996 31.823 -0.054 0.000 1.031 55 V HN 0.798 nan 8.190 nan 0.000 0.426 56 A N 4.105 126.922 122.820 -0.005 0.000 2.292 56 A HA 0.899 5.219 4.320 -0.000 0.000 0.319 56 A C 0.110 177.695 177.584 0.001 0.000 1.206 56 A CA 0.055 52.090 52.037 -0.003 0.000 0.835 56 A CB 1.199 20.195 19.000 -0.006 0.000 1.164 56 A HN 1.647 nan 8.150 nan 0.000 0.505 57 A N 2.465 125.282 122.820 -0.005 0.000 2.309 57 A HA 0.581 4.901 4.320 -0.000 0.000 0.290 57 A C -0.303 177.264 177.584 -0.029 0.000 1.206 57 A CA -0.235 51.801 52.037 -0.001 0.000 0.850 57 A CB 0.056 19.056 19.000 -0.001 0.000 1.118 57 A HN 0.982 nan 8.150 nan 0.000 0.523 58 V N 2.980 122.876 119.914 -0.030 0.000 2.604 58 V HA 0.358 4.478 4.120 -0.000 0.000 0.305 58 V C -0.037 175.969 176.094 -0.147 0.000 1.043 58 V CA -0.633 61.576 62.300 -0.152 0.000 0.888 58 V CB 1.904 33.550 31.823 -0.294 0.000 0.995 58 V HN 0.959 nan 8.190 nan 0.000 0.429 59 E N 2.962 123.034 120.200 -0.212 0.000 2.113 59 E HA 0.460 4.810 4.350 -0.000 0.000 0.273 59 E C -1.416 175.057 176.600 -0.212 0.000 0.924 59 E CA -0.341 55.996 56.400 -0.105 0.000 0.764 59 E CB 1.388 31.054 29.700 -0.057 0.000 1.104 59 E HN 0.487 nan 8.360 nan 0.000 0.406 60 F N 1.411 121.364 119.950 0.004 0.000 2.377 60 F HA 0.129 4.656 4.527 -0.000 0.000 0.328 60 F C 1.814 177.616 175.800 0.003 0.000 1.094 60 F CA -0.228 57.774 58.000 0.004 0.000 1.093 60 F CB 0.876 39.879 39.000 0.005 0.000 1.214 60 F HN 0.544 nan 8.300 nan 0.000 0.518 61 E N 0.565 120.876 120.200 0.185 0.000 2.108 61 E HA -0.260 4.090 4.350 -0.000 0.000 0.203 61 E C 0.863 177.520 176.600 0.095 0.000 1.022 61 E CA 1.726 58.188 56.400 0.104 0.000 0.823 61 E CB -0.233 29.522 29.700 0.092 0.000 0.744 61 E HN 0.594 nan 8.360 nan 0.000 0.456 62 D N -0.774 119.695 120.400 0.114 0.000 2.663 62 D HA 0.032 4.672 4.640 -0.000 0.000 0.243 62 D C 1.111 177.454 176.300 0.070 0.000 1.218 62 D CA 0.664 54.706 54.000 0.071 0.000 0.846 62 D CB 0.136 40.964 40.800 0.046 0.000 1.014 62 D HN 0.314 nan 8.370 nan 0.000 0.476 63 G N 0.542 109.391 108.800 0.082 0.000 2.328 63 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.256 63 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.256 63 G C 0.047 175.001 174.900 0.090 0.000 1.014 63 G CA 0.182 45.324 45.100 0.070 0.000 0.620 63 G HN 0.484 nan 8.290 nan 0.000 0.530 64 D N 0.821 121.294 120.400 0.120 0.000 2.450 64 D HA 0.364 5.004 4.640 -0.000 0.000 0.247 64 D C 0.669 177.098 176.300 0.216 0.000 1.162 64 D CA 0.379 54.457 54.000 0.131 0.000 0.879 64 D CB 1.007 41.849 40.800 0.070 0.000 1.163 64 D HN 0.354 nan 8.370 nan 0.000 0.472 65 R N 2.862 123.448 120.500 0.144 0.000 2.337 65 R HA 0.364 4.704 4.340 -0.000 0.000 0.319 65 R C -0.988 175.388 176.300 0.126 0.000 0.954 65 R CA -0.468 55.713 56.100 0.134 0.000 0.840 65 R CB 0.549 30.892 30.300 0.072 0.000 1.164 65 R HN 0.353 nan 8.270 nan 0.000 0.472 66 R N 3.436 124.041 120.500 0.175 0.000 2.740 66 R HA 0.481 4.821 4.340 -0.000 0.000 0.273 66 R C -0.710 175.661 176.300 0.119 0.000 0.998 66 R CA -0.996 55.184 56.100 0.133 0.000 0.900 66 R CB 1.821 32.205 30.300 0.139 0.000 1.223 66 R HN 0.342 nan 8.270 nan 0.000 0.466 67 L N 2.062 123.326 121.223 0.069 0.000 2.418 67 L HA 0.488 4.828 4.340 -0.000 0.000 0.265 67 L C -0.113 176.791 176.870 0.057 0.000 1.143 67 L CA -0.328 54.540 54.840 0.046 0.000 0.809 67 L CB 0.752 42.819 42.059 0.014 0.000 1.124 67 L HN 0.437 nan 8.230 nan 0.000 0.456 68 I N 2.147 122.745 120.570 0.047 0.000 2.730 68 I HA 0.186 4.356 4.170 -0.000 0.000 0.298 68 I C -0.756 175.374 176.117 0.021 0.000 1.089 68 I CA -0.973 60.362 61.300 0.057 0.000 1.041 68 I CB 2.539 40.601 38.000 0.102 0.000 1.235 68 I HN 0.297 nan 8.210 nan 0.000 0.423 69 L N 6.351 127.582 121.223 0.013 0.000 2.600 69 L HA 0.331 4.671 4.340 -0.000 0.000 0.278 69 L C 0.191 177.072 176.870 0.017 0.000 1.139 69 L CA -0.020 54.816 54.840 -0.007 0.000 0.933 69 L CB -0.313 41.731 42.059 -0.025 0.000 1.266 69 L HN 0.579 nan 8.230 nan 0.000 0.471 70 A N 8.050 130.872 122.820 0.004 0.000 2.362 70 A HA 0.657 4.977 4.320 -0.000 0.000 0.276 70 A C -2.310 175.280 177.584 0.011 0.000 1.153 70 A CA -1.021 51.022 52.037 0.010 0.000 0.813 70 A CB -0.327 18.674 19.000 0.001 0.000 1.081 70 A HN 0.692 nan 8.150 nan 0.000 0.507 71 P HA 0.272 nan 4.420 nan 0.000 0.280 71 P C -0.212 177.094 177.300 0.010 0.000 1.272 71 P CA -0.699 62.411 63.100 0.018 0.000 0.819 71 P CB 0.591 32.306 31.700 0.025 0.000 1.122 72 E N 0.231 120.436 120.200 0.009 0.000 2.404 72 E HA 0.285 4.635 4.350 -0.000 0.000 0.261 72 E C 0.635 177.238 176.600 0.004 0.000 1.074 72 E CA 0.429 56.832 56.400 0.005 0.000 0.917 72 E CB -0.428 29.275 29.700 0.004 0.000 0.965 72 E HN 0.718 nan 8.360 nan 0.000 0.433 73 G N 2.115 110.916 108.800 0.001 0.000 2.141 73 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.242 73 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.242 73 G C -0.192 174.707 174.900 -0.002 0.000 0.982 73 G CA 0.117 45.217 45.100 -0.000 0.000 0.662 73 G HN 0.449 nan 8.290 nan 0.000 0.527 74 V N 0.436 120.349 119.914 -0.003 0.000 2.427 74 V HA 0.827 4.947 4.120 -0.000 0.000 0.286 74 V C 0.862 176.950 176.094 -0.010 0.000 1.034 74 V CA 0.304 62.600 62.300 -0.007 0.000 0.893 74 V CB 1.538 33.358 31.823 -0.005 0.000 0.982 74 V HN 0.886 nan 8.190 nan 0.000 0.452 75 G N 2.636 111.427 108.800 -0.014 0.000 2.605 75 G HA2 0.586 4.546 3.960 -0.000 0.000 0.296 75 G HA3 0.586 4.546 3.960 -0.000 0.000 0.296 75 G C -0.870 174.017 174.900 -0.021 0.000 1.304 75 G CA -0.782 44.309 45.100 -0.015 0.000 0.941 75 G HN 0.531 nan 8.290 nan 0.000 0.475 76 V N 0.931 120.833 119.914 -0.020 0.000 2.752 76 V HA 0.339 4.459 4.120 -0.000 0.000 0.306 76 V C 1.766 177.844 176.094 -0.027 0.000 1.099 76 V CA 2.089 64.374 62.300 -0.024 0.000 1.240 76 V CB 0.344 32.156 31.823 -0.019 0.000 0.887 76 V HN 2.118 nan 8.190 nan 0.000 0.499 77 G N 3.657 112.436 108.800 -0.035 0.000 2.345 77 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 77 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 77 G C -0.069 174.807 174.900 -0.039 0.000 1.058 77 G CA 0.047 45.127 45.100 -0.034 0.000 0.632 77 G HN 0.745 nan 8.290 nan 0.000 0.508 78 D N 1.420 121.798 120.400 -0.038 0.000 2.478 78 D HA 0.416 5.056 4.640 -0.000 0.000 0.234 78 D C 0.485 176.751 176.300 -0.056 0.000 1.154 78 D CA 0.759 54.736 54.000 -0.039 0.000 0.874 78 D CB 0.617 41.397 40.800 -0.033 0.000 1.198 78 D HN 0.517 nan 8.370 nan 0.000 0.455 79 E N 1.775 121.946 120.200 -0.049 0.000 2.129 79 E HA 0.330 4.680 4.350 -0.000 0.000 0.268 79 E C -1.043 175.525 176.600 -0.053 0.000 0.900 79 E CA -0.600 55.763 56.400 -0.063 0.000 0.755 79 E CB 0.550 30.223 29.700 -0.045 0.000 1.117 79 E HN 0.342 nan 8.360 nan 0.000 0.410 80 L N 3.332 124.508 121.223 -0.079 0.000 2.344 80 L HA 0.457 4.797 4.340 -0.000 0.000 0.272 80 L C 0.028 176.898 176.870 -0.000 0.000 1.035 80 L CA -0.787 54.030 54.840 -0.039 0.000 0.807 80 L CB 1.637 43.670 42.059 -0.043 0.000 1.237 80 L HN 0.529 nan 8.230 nan 0.000 0.442 81 Q N 1.380 121.205 119.800 0.041 0.000 2.397 81 Q HA 0.693 5.033 4.340 -0.000 0.000 0.275 81 Q C -1.532 174.521 176.000 0.088 0.000 1.090 81 Q CA -0.863 54.985 55.803 0.076 0.000 0.809 81 Q CB 3.416 32.180 28.738 0.043 0.000 1.362 81 Q HN 0.312 nan 8.270 nan 0.000 0.431 82 V N 0.810 120.788 119.914 0.107 0.000 2.524 82 V HA 0.898 5.018 4.120 -0.000 0.000 0.297 82 V C -0.093 176.012 176.094 0.020 0.000 1.035 82 V CA -0.328 62.005 62.300 0.055 0.000 0.867 82 V CB 1.405 33.270 31.823 0.071 0.000 1.004 82 V HN 0.968 nan 8.190 nan 0.000 0.426 83 G N 2.537 111.334 108.800 -0.005 0.000 2.336 83 G HA2 0.320 4.280 3.960 -0.000 0.000 0.300 83 G HA3 0.320 4.280 3.960 -0.000 0.000 0.300 83 G C 0.017 174.912 174.900 -0.008 0.000 1.375 83 G CA 0.028 45.123 45.100 -0.008 0.000 0.885 83 G HN 0.410 nan 8.290 nan 0.000 0.599 84 V N 0.224 120.134 119.914 -0.005 0.000 2.392 84 V HA -0.067 4.053 4.120 -0.000 0.000 0.249 84 V C 1.724 177.820 176.094 0.004 0.000 1.059 84 V CA 2.352 64.652 62.300 -0.000 0.000 1.051 84 V CB -0.288 31.536 31.823 0.002 0.000 0.658 84 V HN 0.679 nan 8.190 nan 0.000 0.455 85 D N 0.359 120.762 120.400 0.005 0.000 2.336 85 D HA 0.296 4.936 4.640 -0.000 0.000 0.228 85 D C 0.765 177.070 176.300 0.008 0.000 1.120 85 D CA 0.414 54.418 54.000 0.007 0.000 0.839 85 D CB 0.228 41.032 40.800 0.007 0.000 0.932 85 D HN 0.457 nan 8.370 nan 0.000 0.509 86 A N 1.028 123.852 122.820 0.008 0.000 2.498 86 A HA 0.031 4.351 4.320 -0.000 0.000 0.239 86 A C 0.739 178.328 177.584 0.008 0.000 1.068 86 A CA -0.112 51.931 52.037 0.010 0.000 0.766 86 A CB 0.640 19.646 19.000 0.010 0.000 1.003 86 A HN 0.145 nan 8.150 nan 0.000 0.497 87 E N 0.701 120.905 120.200 0.008 0.000 2.425 87 E HA 0.134 4.484 4.350 -0.000 0.000 0.258 87 E C -0.553 176.050 176.600 0.005 0.000 1.151 87 E CA -0.037 56.366 56.400 0.005 0.000 0.958 87 E CB 0.261 29.963 29.700 0.004 0.000 0.968 87 E HN 0.552 nan 8.360 nan 0.000 0.451 88 I N 2.861 123.433 120.570 0.003 0.000 2.373 88 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 88 I C -0.180 175.940 176.117 0.004 0.000 1.124 88 I CA -0.169 61.134 61.300 0.005 0.000 1.273 88 I CB 0.078 38.080 38.000 0.003 0.000 1.578 88 I HN 0.305 nan 8.210 nan 0.000 0.572 89 A N 4.975 127.798 122.820 0.005 0.000 2.430 89 A HA 0.858 5.178 4.320 -0.000 0.000 0.300 89 A C -2.730 174.859 177.584 0.007 0.000 1.124 89 A CA -1.809 50.231 52.037 0.004 0.000 0.766 89 A CB 1.095 20.096 19.000 0.002 0.000 1.328 89 A HN 0.129 nan 8.150 nan 0.000 0.424 90 P HA 0.316 nan 4.420 nan 0.000 0.267 90 P C 1.000 178.307 177.300 0.011 0.000 1.200 90 P CA 2.044 65.150 63.100 0.011 0.000 0.772 90 P CB 0.678 32.383 31.700 0.008 0.000 0.855 91 G N 1.192 110.003 108.800 0.018 0.000 2.217 91 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.246 91 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.246 91 G C 0.258 175.175 174.900 0.028 0.000 0.990 91 G CA -0.271 44.842 45.100 0.022 0.000 0.627 91 G HN 0.552 nan 8.290 nan 0.000 0.522 92 N N 0.686 119.398 118.700 0.021 0.000 2.487 92 N HA 0.648 5.388 4.740 -0.000 0.000 0.292 92 N C -0.345 175.166 175.510 0.002 0.000 1.108 92 N CA 0.277 53.339 53.050 0.019 0.000 0.956 92 N CB 1.360 39.855 38.487 0.013 0.000 1.176 92 N HN 0.131 nan 8.380 nan 0.000 0.484 93 T N 2.131 116.674 114.554 -0.017 0.000 2.807 93 T HA 0.743 5.093 4.350 -0.000 0.000 0.279 93 T C -0.606 174.035 174.700 -0.098 0.000 0.993 93 T CA -0.658 61.381 62.100 -0.101 0.000 0.970 93 T CB 0.224 68.963 68.868 -0.215 0.000 0.950 93 T HN 0.402 nan 8.240 nan 0.000 0.441 94 L N 0.732 121.894 121.223 -0.101 0.000 2.710 94 L HA 0.722 5.062 4.340 -0.000 0.000 0.260 94 L C -3.041 173.797 176.870 -0.053 0.000 0.993 94 L CA -2.822 51.979 54.840 -0.064 0.000 0.877 94 L CB 1.706 43.752 42.059 -0.022 0.000 1.461 94 L HN 0.263 nan 8.230 nan 0.000 0.413 95 P HA 0.074 nan 4.420 nan 0.000 0.266 95 P C 0.946 178.249 177.300 0.005 0.000 1.195 95 P CA -0.060 63.030 63.100 -0.016 0.000 0.768 95 P CB 1.115 32.811 31.700 -0.007 0.000 0.838 96 L N 2.179 123.398 121.223 -0.007 0.000 2.197 96 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 96 L C 2.532 179.397 176.870 -0.009 0.000 1.095 96 L CA 1.964 56.792 54.840 -0.020 0.000 0.764 96 L CB -0.853 41.161 42.059 -0.075 0.000 0.897 96 L HN 0.437 nan 8.230 nan 0.000 0.436 97 A N -0.403 122.426 122.820 0.014 0.000 1.898 97 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 97 A C 2.074 179.842 177.584 0.307 0.000 1.181 97 A CA 1.270 53.397 52.037 0.149 0.000 0.620 97 A CB -0.230 18.812 19.000 0.070 0.000 0.819 97 A HN 0.342 nan 8.150 nan 0.000 0.442 98 E N -0.007 120.277 120.200 0.141 0.000 2.482 98 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 98 E C 0.117 176.767 176.600 0.083 0.000 1.047 98 E CA 0.128 56.580 56.400 0.088 0.000 0.869 98 E CB -0.142 29.583 29.700 0.041 0.000 0.836 98 E HN 0.462 nan 8.360 nan 0.000 0.520 99 I N 3.923 124.578 120.570 0.142 0.000 2.395 99 I HA 0.142 4.312 4.170 -0.000 0.000 0.289 99 I C -2.115 174.061 176.117 0.099 0.000 1.023 99 I CA -2.667 58.699 61.300 0.109 0.000 1.350 99 I CB 0.644 38.710 38.000 0.110 0.000 1.409 99 I HN -0.255 nan 8.210 nan 0.000 0.507 100 P HA 0.123 nan 4.420 nan 0.000 0.271 100 P C -0.434 176.870 177.300 0.008 0.000 1.220 100 P CA -0.304 62.769 63.100 -0.046 0.000 0.768 100 P CB 0.557 32.236 31.700 -0.036 0.000 0.848 101 E N 1.355 121.540 120.200 -0.024 0.000 2.436 101 E HA 0.233 4.583 4.350 -0.000 0.000 0.262 101 E C 1.196 177.814 176.600 0.029 0.000 1.063 101 E CA 0.374 56.809 56.400 0.058 0.000 0.944 101 E CB -0.239 29.492 29.700 0.053 0.000 0.950 101 E HN 0.784 nan 8.360 nan 0.000 0.444 102 G N 0.911 109.734 108.800 0.038 0.000 2.176 102 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 102 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 102 G C 0.077 174.990 174.900 0.021 0.000 0.979 102 G CA 0.070 45.184 45.100 0.022 0.000 0.641 102 G HN 0.369 nan 8.290 nan 0.000 0.530 103 V N 1.635 121.566 119.914 0.030 0.000 2.427 103 V HA 0.510 4.630 4.120 -0.000 0.000 0.286 103 V C -1.780 174.332 176.094 0.029 0.000 1.034 103 V CA -1.785 60.531 62.300 0.026 0.000 0.893 103 V CB 1.783 33.622 31.823 0.028 0.000 0.982 103 V HN 0.076 nan 8.190 nan 0.000 0.452 104 P HA 0.303 nan 4.420 nan 0.000 0.271 104 P C -0.884 176.435 177.300 0.031 0.000 1.216 104 P CA 0.166 63.282 63.100 0.025 0.000 0.771 104 P CB 0.789 32.500 31.700 0.020 0.000 0.864 105 V N 2.762 122.699 119.914 0.038 0.000 3.078 105 V HA 0.635 4.755 4.120 -0.000 0.000 0.311 105 V C 0.086 176.216 176.094 0.059 0.000 1.138 105 V CA -0.477 61.852 62.300 0.048 0.000 1.007 105 V CB 2.211 34.065 31.823 0.052 0.000 1.045 105 V HN 0.882 nan 8.190 nan 0.000 0.432 106 C N 0.790 120.133 119.300 0.073 0.000 3.285 106 C HA 0.817 5.277 4.460 -0.000 0.000 0.320 106 C C 0.187 175.246 174.990 0.116 0.000 1.411 106 C CA -0.889 58.179 59.018 0.083 0.000 1.429 106 C CB 1.195 28.971 27.740 0.061 0.000 1.812 106 C HN 1.119 nan 8.230 nan 0.000 0.454 107 N N -0.073 118.686 118.700 0.099 0.000 2.667 107 N HA -0.143 4.597 4.740 -0.000 0.000 0.263 107 N C -0.549 175.067 175.510 0.176 0.000 1.038 107 N CA 0.781 53.879 53.050 0.080 0.000 0.749 107 N CB -0.919 37.602 38.487 0.056 0.000 0.892 107 N HN 0.820 nan 8.380 nan 0.000 0.546 108 V N 1.144 121.159 119.914 0.169 0.000 2.546 108 V HA 0.196 4.316 4.120 -0.000 0.000 0.284 108 V C 1.040 177.211 176.094 0.128 0.000 1.050 108 V CA -0.511 61.914 62.300 0.208 0.000 0.981 108 V CB 1.408 33.399 31.823 0.280 0.000 0.990 108 V HN 0.279 nan 8.190 nan 0.000 0.474 109 E N 1.985 122.262 120.200 0.129 0.000 2.366 109 E HA 0.166 4.516 4.350 -0.000 0.000 0.266 109 E C 0.737 177.372 176.600 0.059 0.000 1.051 109 E CA -0.112 56.307 56.400 0.032 0.000 0.884 109 E CB 1.190 30.934 29.700 0.072 0.000 1.006 109 E HN 0.655 nan 8.360 nan 0.000 0.417 110 S N 1.334 116.997 115.700 -0.062 0.000 2.406 110 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 110 S C 0.568 175.223 174.600 0.092 0.000 1.030 110 S CA 0.714 58.968 58.200 0.089 0.000 0.958 110 S CB 0.256 63.417 63.200 -0.066 0.000 0.811 110 S HN 0.528 nan 8.310 nan 0.000 0.489 111 S N 1.648 117.366 115.700 0.030 0.000 2.548 111 S HA 0.553 5.023 4.470 -0.000 0.000 0.276 111 S C -3.251 171.361 174.600 0.019 0.000 1.129 111 S CA -1.508 56.710 58.200 0.029 0.000 0.931 111 S CB 1.879 65.090 63.200 0.018 0.000 1.068 111 S HN 0.125 nan 8.310 nan 0.000 0.480 112 P HA 0.086 nan 4.420 nan 0.000 0.255 112 P C 1.105 178.413 177.300 0.013 0.000 1.141 112 P CA 2.022 65.132 63.100 0.018 0.000 0.767 112 P CB -0.404 31.302 31.700 0.011 0.000 0.726 113 G N 3.936 112.750 108.800 0.024 0.000 2.195 113 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.246 113 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.246 113 G C 0.515 175.419 174.900 0.007 0.000 0.984 113 G CA 0.359 45.470 45.100 0.018 0.000 0.633 113 G HN 0.588 nan 8.290 nan 0.000 0.525 114 D N 0.271 120.668 120.400 -0.005 0.000 2.378 114 D HA 0.366 5.006 4.640 -0.000 0.000 0.227 114 D C 1.905 178.171 176.300 -0.057 0.000 1.012 114 D CA 1.055 55.033 54.000 -0.037 0.000 0.905 114 D CB -0.668 40.096 40.800 -0.060 0.000 0.895 114 D HN 1.661 nan 8.370 nan 0.000 0.532 115 G N -1.045 107.742 108.800 -0.022 0.000 2.162 115 G HA2 0.048 4.008 3.960 -0.000 0.000 0.260 115 G HA3 0.048 4.008 3.960 -0.000 0.000 0.260 115 G C 0.720 175.440 174.900 -0.299 0.000 0.976 115 G CA 0.147 45.191 45.100 -0.094 0.000 0.655 115 G HN 1.434 nan 8.290 nan 0.000 0.533 116 G N -1.463 107.225 108.800 -0.185 0.000 3.209 116 G HA2 0.306 4.266 3.960 -0.000 0.000 0.686 116 G HA3 0.306 4.266 3.960 -0.000 0.000 0.686 116 G C 0.118 174.855 174.900 -0.271 0.000 1.065 116 G CA 0.539 45.496 45.100 -0.239 0.000 0.812 116 G HN 0.748 nan 8.290 nan 0.000 0.573 117 K N 0.953 121.135 120.400 -0.362 0.000 2.485 117 K HA 0.243 4.563 4.320 -0.000 0.000 0.200 117 K C 0.933 177.256 176.600 -0.462 0.000 1.344 117 K CA 0.561 56.525 56.287 -0.538 0.000 0.948 117 K CB 0.301 32.233 32.500 -0.947 0.000 1.454 117 K HN 0.465 nan 8.250 nan 0.000 0.502 118 F N 1.765 121.710 119.950 -0.008 0.000 2.370 118 F HA 0.470 4.997 4.527 -0.000 0.000 0.324 118 F C 0.717 176.517 175.800 -0.000 0.000 1.116 118 F CA -0.810 57.188 58.000 -0.003 0.000 1.123 118 F CB 0.641 39.643 39.000 0.004 0.000 1.238 118 F HN 0.104 nan 8.300 nan 0.000 0.536 119 A N 2.305 125.253 122.820 0.213 0.000 1.786 119 A HA -0.211 4.109 4.320 -0.000 0.000 0.237 119 A C 0.611 178.234 177.584 0.064 0.000 1.309 119 A CA 0.701 52.804 52.037 0.111 0.000 0.713 119 A CB -1.037 18.025 19.000 0.103 0.000 1.194 119 A HN 0.914 nan 8.150 nan 0.000 0.252 120 R N 0.190 120.710 120.500 0.034 0.000 2.526 120 R HA 0.430 4.769 4.340 -0.000 0.000 0.346 120 R C 0.739 177.033 176.300 -0.010 0.000 0.926 120 R CA 0.322 56.421 56.100 -0.001 0.000 1.147 120 R CB 0.286 30.566 30.300 -0.033 0.000 1.629 120 R HN 1.265 nan 8.270 nan 0.000 0.516 121 A N 1.502 124.323 122.820 0.002 0.000 2.272 121 A HA 0.445 4.765 4.320 -0.000 0.000 0.275 121 A C 0.271 177.853 177.584 -0.004 0.000 1.096 121 A CA -0.214 51.819 52.037 -0.005 0.000 0.822 121 A CB 0.469 19.472 19.000 0.006 0.000 1.088 121 A HN 0.142 nan 8.150 nan 0.000 0.495 122 S N -0.038 115.656 115.700 -0.009 0.000 2.673 122 S HA 0.333 4.803 4.470 -0.000 0.000 0.308 122 S C 1.466 176.065 174.600 -0.001 0.000 1.246 122 S CA 1.117 59.312 58.200 -0.007 0.000 1.077 122 S CB -0.214 62.980 63.200 -0.009 0.000 0.814 122 S HN 2.166 nan 8.310 nan 0.000 0.503 123 G N 1.752 110.552 108.800 0.000 0.000 2.200 123 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.268 123 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.268 123 G C 0.365 175.269 174.900 0.008 0.000 0.986 123 G CA 0.590 45.692 45.100 0.003 0.000 0.677 123 G HN 1.263 nan 8.290 nan 0.000 0.532 124 V N -2.042 117.880 119.914 0.012 0.000 3.295 124 V HA 0.915 5.035 4.120 -0.000 0.000 0.308 124 V C -0.064 176.044 176.094 0.023 0.000 1.068 124 V CA -0.326 61.985 62.300 0.018 0.000 1.062 124 V CB 1.756 33.593 31.823 0.023 0.000 1.162 124 V HN 1.464 nan 8.190 nan 0.000 0.456 125 N N -0.613 118.103 118.700 0.026 0.000 2.935 125 N HA 0.682 5.422 4.740 -0.000 0.000 0.248 125 N C -0.958 174.569 175.510 0.029 0.000 1.276 125 N CA -0.139 52.930 53.050 0.031 0.000 0.906 125 N CB 1.339 39.841 38.487 0.025 0.000 1.564 125 N HN 1.184 nan 8.380 nan 0.000 0.500 126 A N 0.125 122.967 122.820 0.037 0.000 2.256 126 A HA 0.750 5.070 4.320 -0.000 0.000 0.318 126 A C -0.714 176.882 177.584 0.021 0.000 1.103 126 A CA -0.302 51.751 52.037 0.026 0.000 0.860 126 A CB 1.111 20.135 19.000 0.040 0.000 1.182 126 A HN 0.706 nan 8.150 nan 0.000 0.501 127 Q N 0.195 120.002 119.800 0.011 0.000 2.303 127 Q HA 0.491 4.831 4.340 -0.000 0.000 0.267 127 Q C -1.668 174.341 176.000 0.015 0.000 1.011 127 Q CA -0.406 55.405 55.803 0.014 0.000 0.740 127 Q CB 1.228 29.971 28.738 0.008 0.000 1.250 127 Q HN 0.661 nan 8.270 nan 0.000 0.458 128 L N 5.513 126.754 121.223 0.030 0.000 2.369 128 L HA 0.260 4.600 4.340 -0.000 0.000 0.279 128 L C -0.601 176.299 176.870 0.051 0.000 1.108 128 L CA 0.734 55.597 54.840 0.040 0.000 0.852 128 L CB 0.132 42.233 42.059 0.069 0.000 1.169 128 L HN 0.963 nan 8.230 nan 0.000 0.452 129 L N 2.585 123.832 121.223 0.040 0.000 2.379 129 L HA 0.269 4.609 4.340 -0.000 0.000 0.190 129 L C 0.596 177.508 176.870 0.070 0.000 1.111 129 L CA 0.155 55.020 54.840 0.042 0.000 0.820 129 L CB -0.327 41.743 42.059 0.018 0.000 1.046 129 L HN 0.507 nan 8.230 nan 0.000 0.485 130 T N -1.157 113.433 114.554 0.059 0.000 2.895 130 T HA 0.450 4.800 4.350 -0.000 0.000 0.283 130 T C -0.891 173.866 174.700 0.095 0.000 1.014 130 T CA -0.366 61.781 62.100 0.079 0.000 1.037 130 T CB 2.068 70.957 68.868 0.035 0.000 1.006 130 T HN 0.037 nan 8.240 nan 0.000 0.468 131 H N 0.407 119.477 119.070 0.000 0.000 3.065 131 H HA 0.788 5.344 4.556 -0.000 0.000 0.279 131 H C -0.219 175.110 175.328 0.001 0.000 1.594 131 H CA -0.196 55.853 56.048 0.001 0.000 1.547 131 H CB 1.296 31.059 29.762 0.001 0.000 1.771 131 H HN 0.665 nan 8.280 nan 0.000 0.871 132 D N -1.666 118.804 120.400 0.117 0.000 3.056 132 D HA -0.012 4.628 4.640 -0.000 0.000 0.303 132 D C -0.126 176.200 176.300 0.044 0.000 1.195 132 D CA -0.452 53.584 54.000 0.059 0.000 0.721 132 D CB 0.522 41.334 40.800 0.019 0.000 1.276 132 D HN 0.573 nan 8.370 nan 0.000 0.452 133 R N 0.027 120.545 120.500 0.030 0.000 2.254 133 R HA 0.238 4.578 4.340 -0.000 0.000 0.195 133 R C 1.258 177.562 176.300 0.007 0.000 0.957 133 R CA 0.400 56.514 56.100 0.023 0.000 1.024 133 R CB 0.343 30.656 30.300 0.021 0.000 0.952 133 R HN 0.269 nan 8.270 nan 0.000 0.484 134 N N -0.430 118.270 118.700 0.001 0.000 2.557 134 N HA 0.033 4.773 4.740 -0.000 0.000 0.217 134 N C -0.216 175.284 175.510 -0.016 0.000 1.062 134 N CA 0.358 53.404 53.050 -0.005 0.000 0.863 134 N CB 1.133 39.619 38.487 -0.001 0.000 1.390 134 N HN -0.093 nan 8.380 nan 0.000 0.445 135 V N 0.841 120.742 119.914 -0.023 0.000 2.656 135 V HA 0.766 4.886 4.120 -0.000 0.000 0.307 135 V C -1.485 174.568 176.094 -0.068 0.000 1.051 135 V CA -0.766 61.512 62.300 -0.036 0.000 0.893 135 V CB 1.633 33.442 31.823 -0.023 0.000 0.999 135 V HN 0.184 nan 8.190 nan 0.000 0.426 136 A N 6.100 128.864 122.820 -0.093 0.000 2.267 136 A HA 0.740 5.060 4.320 -0.000 0.000 0.315 136 A C -0.754 176.778 177.584 -0.087 0.000 1.297 136 A CA -0.457 51.490 52.037 -0.151 0.000 0.865 136 A CB 1.160 20.039 19.000 -0.203 0.000 1.165 136 A HN 0.951 nan 8.150 nan 0.000 0.513 137 V N 4.073 123.949 119.914 -0.064 0.000 2.385 137 V HA 0.300 4.420 4.120 -0.000 0.000 0.269 137 V C -0.037 176.036 176.094 -0.036 0.000 1.043 137 V CA -0.175 62.100 62.300 -0.042 0.000 0.906 137 V CB 0.936 32.745 31.823 -0.024 0.000 0.995 137 V HN 0.597 nan 8.190 nan 0.000 0.467 138 V N 5.249 125.135 119.914 -0.046 0.000 2.555 138 V HA 0.430 4.550 4.120 -0.000 0.000 0.302 138 V C 0.067 176.126 176.094 -0.059 0.000 1.038 138 V CA -1.015 61.260 62.300 -0.041 0.000 0.887 138 V CB 1.958 33.758 31.823 -0.038 0.000 0.991 138 V HN 0.831 nan 8.190 nan 0.000 0.434 139 K N 5.134 125.509 120.400 -0.041 0.000 2.264 139 K HA 0.537 4.857 4.320 -0.000 0.000 0.277 139 K C -0.658 175.911 176.600 -0.052 0.000 1.067 139 K CA -0.490 55.769 56.287 -0.047 0.000 0.900 139 K CB 0.543 33.027 32.500 -0.026 0.000 1.124 139 K HN 0.602 nan 8.250 nan 0.000 0.469 140 L N 5.970 127.140 121.223 -0.087 0.000 2.472 140 L HA 0.190 4.530 4.340 -0.000 0.000 0.260 140 L C -1.036 175.810 176.870 -0.040 0.000 1.209 140 L CA -1.788 53.002 54.840 -0.084 0.000 0.817 140 L CB 0.430 42.386 42.059 -0.172 0.000 1.106 140 L HN 0.593 nan 8.230 nan 0.000 0.479 141 P HA -0.181 nan 4.420 nan 0.000 0.220 141 P C 1.254 178.551 177.300 -0.004 0.000 1.144 141 P CA 1.390 64.490 63.100 -0.000 0.000 0.800 141 P CB 0.066 31.776 31.700 0.017 0.000 0.772 142 S N -1.680 114.012 115.700 -0.014 0.000 2.522 142 S HA 0.189 4.659 4.470 -0.000 0.000 0.227 142 S C 1.749 176.339 174.600 -0.016 0.000 0.986 142 S CA 0.895 59.089 58.200 -0.011 0.000 0.929 142 S CB -1.045 62.146 63.200 -0.015 0.000 0.769 142 S HN 0.324 nan 8.310 nan 0.000 0.529 143 G N 0.884 109.669 108.800 -0.025 0.000 2.195 143 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.224 143 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.224 143 G C -0.151 174.728 174.900 -0.034 0.000 0.990 143 G CA 0.083 45.169 45.100 -0.023 0.000 0.639 143 G HN 0.782 nan 8.290 nan 0.000 0.514 144 E N 1.118 121.288 120.200 -0.050 0.000 2.373 144 E HA 0.444 4.794 4.350 -0.000 0.000 0.267 144 E C 0.519 177.074 176.600 -0.076 0.000 1.032 144 E CA -0.542 55.820 56.400 -0.063 0.000 0.889 144 E CB 0.205 29.857 29.700 -0.081 0.000 0.984 144 E HN 0.128 nan 8.360 nan 0.000 0.425 145 M N 3.996 123.558 119.600 -0.063 0.000 2.077 145 M HA 0.211 4.691 4.480 -0.000 0.000 0.348 145 M C -0.421 175.830 176.300 -0.081 0.000 1.252 145 M CA -0.389 54.874 55.300 -0.062 0.000 1.096 145 M CB 0.380 32.956 32.600 -0.041 0.000 1.568 145 M HN 0.308 nan 8.290 nan 0.000 0.456 146 K N 3.447 123.782 120.400 -0.108 0.000 2.206 146 K HA 0.411 4.731 4.320 -0.000 0.000 0.264 146 K C -0.655 175.895 176.600 -0.084 0.000 0.967 146 K CA -0.295 55.914 56.287 -0.129 0.000 0.844 146 K CB 1.082 33.437 32.500 -0.241 0.000 1.099 146 K HN 0.473 nan 8.250 nan 0.000 0.441 147 R N 4.441 124.905 120.500 -0.059 0.000 2.202 147 R HA 0.404 4.744 4.340 -0.000 0.000 0.334 147 R C -0.541 175.744 176.300 -0.024 0.000 1.036 147 R CA -0.396 55.681 56.100 -0.038 0.000 0.878 147 R CB 0.424 30.708 30.300 -0.027 0.000 1.067 147 R HN 0.439 nan 8.270 nan 0.000 0.457 148 L N 1.108 122.317 121.223 -0.023 0.000 2.354 148 L HA 0.313 4.653 4.340 -0.000 0.000 0.264 148 L C -0.023 176.839 176.870 -0.013 0.000 1.008 148 L CA -1.102 53.738 54.840 0.001 0.000 0.819 148 L CB 2.042 44.116 42.059 0.025 0.000 1.339 148 L HN 0.507 nan 8.230 nan 0.000 0.420 149 D N 3.625 124.026 120.400 0.003 0.000 2.450 149 D HA 0.017 4.657 4.640 -0.000 0.000 0.247 149 D C -1.571 174.714 176.300 -0.024 0.000 1.162 149 D CA -1.091 52.904 54.000 -0.008 0.000 0.879 149 D CB 1.586 42.389 40.800 0.006 0.000 1.163 149 D HN 0.277 nan 8.370 nan 0.000 0.472 150 P HA -0.173 nan 4.420 nan 0.000 0.226 150 P C 0.955 178.232 177.300 -0.038 0.000 1.146 150 P CA 0.782 63.836 63.100 -0.078 0.000 0.773 150 P CB 0.470 32.116 31.700 -0.090 0.000 0.772 151 Q N -0.606 119.184 119.800 -0.017 0.000 2.435 151 Q HA 0.032 4.372 4.340 -0.000 0.000 0.207 151 Q C 0.276 176.276 176.000 -0.000 0.000 0.956 151 Q CA 0.139 55.939 55.803 -0.006 0.000 0.917 151 Q CB -1.095 27.642 28.738 -0.002 0.000 0.997 151 Q HN 0.173 nan 8.270 nan 0.000 0.497 152 C N 2.506 121.810 119.300 0.006 0.000 2.651 152 C HA 0.208 4.668 4.460 -0.000 0.000 0.410 152 C C 0.506 175.507 174.990 0.018 0.000 1.372 152 C CA -0.540 58.494 59.018 0.027 0.000 1.707 152 C CB -0.759 27.012 27.740 0.052 0.000 2.501 152 C HN 0.362 nan 8.230 nan 0.000 0.598 153 R N 2.284 122.791 120.500 0.012 0.000 2.641 153 R HA 0.616 4.956 4.340 -0.000 0.000 0.269 153 R C 0.059 176.334 176.300 -0.042 0.000 1.074 153 R CA -0.007 56.058 56.100 -0.059 0.000 1.133 153 R CB 0.580 30.794 30.300 -0.143 0.000 1.029 153 R HN 0.854 nan 8.270 nan 0.000 0.488 154 A N 0.770 123.519 122.820 -0.119 0.000 2.581 154 A HA 0.541 4.861 4.320 -0.000 0.000 0.290 154 A C -1.119 176.426 177.584 -0.065 0.000 1.119 154 A CA -0.685 51.347 52.037 -0.007 0.000 0.670 154 A CB 2.081 21.113 19.000 0.055 0.000 1.280 154 A HN 0.526 nan 8.150 nan 0.000 0.425 155 T N 1.320 115.904 114.554 0.050 0.000 2.807 155 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 155 T C -0.052 174.674 174.700 0.044 0.000 0.993 155 T CA -0.099 62.029 62.100 0.046 0.000 0.970 155 T CB 0.618 69.556 68.868 0.117 0.000 0.950 155 T HN 0.448 nan 8.240 nan 0.000 0.441 156 I N 3.030 123.617 120.570 0.028 0.000 2.556 156 I HA 0.478 4.648 4.170 -0.000 0.000 0.284 156 I C 1.159 177.294 176.117 0.029 0.000 1.114 156 I CA 0.664 61.981 61.300 0.027 0.000 1.418 156 I CB 0.125 38.137 38.000 0.019 0.000 1.394 156 I HN 0.939 nan 8.210 nan 0.000 0.552 157 G N 4.338 113.155 108.800 0.028 0.000 2.541 157 G HA2 0.037 3.997 3.960 -0.000 0.000 0.686 157 G HA3 0.037 3.997 3.960 -0.000 0.000 0.686 157 G C -0.832 174.084 174.900 0.027 0.000 1.286 157 G CA -0.545 44.570 45.100 0.024 0.000 0.894 157 G HN 0.842 nan 8.290 nan 0.000 0.575 158 V N -1.661 118.266 119.914 0.021 0.000 2.837 158 V HA 0.844 4.964 4.120 -0.000 0.000 0.310 158 V C 1.129 177.234 176.094 0.019 0.000 1.059 158 V CA -0.770 61.543 62.300 0.021 0.000 1.004 158 V CB 1.486 33.319 31.823 0.015 0.000 1.045 158 V HN 1.407 nan 8.190 nan 0.000 0.465 159 V N 2.956 122.881 119.914 0.018 0.000 2.740 159 V HA 0.383 4.503 4.120 -0.000 0.000 0.303 159 V C 1.487 177.585 176.094 0.005 0.000 1.054 159 V CA 0.844 63.151 62.300 0.012 0.000 1.106 159 V CB 0.518 32.346 31.823 0.008 0.000 0.957 159 V HN 1.310 nan 8.190 nan 0.000 0.486 160 G N 2.157 110.958 108.800 0.002 0.000 2.699 160 G HA2 0.435 4.395 3.960 -0.000 0.000 0.246 160 G HA3 0.435 4.395 3.960 -0.000 0.000 0.246 160 G C 1.044 175.943 174.900 -0.003 0.000 1.219 160 G CA 0.188 45.287 45.100 -0.000 0.000 0.866 160 G HN 1.940 nan 8.290 nan 0.000 0.572 161 G N -1.560 107.239 108.800 -0.001 0.000 2.148 161 G HA2 0.101 4.061 3.960 -0.000 0.000 0.254 161 G HA3 0.101 4.061 3.960 -0.000 0.000 0.254 161 G C 0.928 175.824 174.900 -0.006 0.000 0.981 161 G CA 0.629 45.727 45.100 -0.002 0.000 0.670 161 G HN 1.760 nan 8.290 nan 0.000 0.528 162 G N -1.124 107.673 108.800 -0.005 0.000 2.568 162 G HA2 0.464 4.424 3.960 -0.000 0.000 0.231 162 G HA3 0.464 4.424 3.960 -0.000 0.000 0.231 162 G C 1.577 176.470 174.900 -0.012 0.000 1.261 162 G CA 1.572 46.668 45.100 -0.006 0.000 0.855 162 G HN 1.962 nan 8.290 nan 0.000 0.576 163 G N 0.902 109.693 108.800 -0.015 0.000 2.176 163 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.253 163 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.253 163 G C 1.384 176.262 174.900 -0.037 0.000 0.979 163 G CA 1.009 46.095 45.100 -0.023 0.000 0.641 163 G HN 0.921 nan 8.290 nan 0.000 0.530 164 R N 0.079 120.555 120.500 -0.039 0.000 2.103 164 R HA -0.107 4.233 4.340 -0.000 0.000 0.242 164 R C 2.402 178.644 176.300 -0.097 0.000 1.142 164 R CA 2.289 58.352 56.100 -0.062 0.000 0.960 164 R CB -0.568 29.705 30.300 -0.046 0.000 0.858 164 R HN 0.378 nan 8.270 nan 0.000 0.439 165 T N 1.082 115.594 114.554 -0.070 0.000 2.962 165 T HA -0.078 4.272 4.350 -0.000 0.000 0.270 165 T C 0.819 175.471 174.700 -0.079 0.000 1.088 165 T CA 1.234 63.290 62.100 -0.074 0.000 1.127 165 T CB -0.215 68.637 68.868 -0.026 0.000 0.883 165 T HN 0.358 nan 8.240 nan 0.000 0.493 166 D N 1.093 121.454 120.400 -0.065 0.000 2.182 166 D HA -0.035 4.605 4.640 -0.000 0.000 0.201 166 D C 1.079 177.339 176.300 -0.068 0.000 0.986 166 D CA 1.048 55.017 54.000 -0.052 0.000 0.847 166 D CB 0.012 40.789 40.800 -0.039 0.000 0.942 166 D HN 0.372 nan 8.370 nan 0.000 0.467 167 K N 1.842 122.178 120.400 -0.107 0.000 2.227 167 K HA 0.204 4.524 4.320 -0.000 0.000 0.280 167 K C -2.349 174.147 176.600 -0.173 0.000 1.041 167 K CA -1.568 54.648 56.287 -0.119 0.000 0.905 167 K CB 1.416 33.841 32.500 -0.126 0.000 1.068 167 K HN -0.120 nan 8.250 nan 0.000 0.470 168 P HA 0.006 nan 4.420 nan 0.000 0.272 168 P C 0.039 177.297 177.300 -0.070 0.000 1.230 168 P CA -0.075 62.993 63.100 -0.053 0.000 0.788 168 P CB 0.458 32.173 31.700 0.025 0.000 0.949 169 F N 0.308 120.271 119.950 0.021 0.000 2.407 169 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 169 F C 2.149 177.967 175.800 0.030 0.000 1.097 169 F CA 0.826 58.837 58.000 0.020 0.000 1.422 169 F CB -0.223 38.786 39.000 0.014 0.000 1.067 169 F HN 0.044 nan 8.300 nan 0.000 0.539 170 V N -1.477 118.563 119.914 0.210 0.000 0.489 170 V HA -0.434 3.686 4.120 -0.000 0.000 0.092 170 V C 0.286 176.460 176.094 0.134 0.000 2.367 170 V CA 2.301 64.682 62.300 0.135 0.000 3.630 170 V CB -1.544 30.335 31.823 0.093 0.000 0.914 170 V HN 0.474 nan 8.190 nan 0.000 0.957 171 K N -0.039 120.452 120.400 0.151 0.000 2.426 171 K HA 0.901 5.221 4.320 -0.000 0.000 0.251 171 K C 0.752 177.426 176.600 0.124 0.000 0.941 171 K CA -0.154 56.207 56.287 0.122 0.000 0.808 171 K CB 2.529 35.087 32.500 0.097 0.000 1.265 171 K HN 0.430 nan 8.250 nan 0.000 0.432 172 A N 2.707 125.606 122.820 0.132 0.000 1.915 172 A HA -0.236 4.083 4.320 -0.000 0.000 0.220 172 A C 2.108 179.765 177.584 0.121 0.000 1.198 172 A CA 2.576 54.735 52.037 0.205 0.000 0.647 172 A CB -1.745 17.395 19.000 0.233 0.000 0.825 172 A HN 1.031 nan 8.150 nan 0.000 0.456 173 G N -0.425 108.415 108.800 0.067 0.000 2.503 173 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.221 173 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.221 173 G C 1.376 176.288 174.900 0.020 0.000 1.131 173 G CA 1.345 46.434 45.100 -0.019 0.000 0.756 173 G HN 0.586 nan 8.290 nan 0.000 0.572 174 N N 0.376 119.144 118.700 0.114 0.000 2.171 174 N HA -0.027 4.713 4.740 -0.000 0.000 0.184 174 N C 2.119 177.650 175.510 0.034 0.000 1.021 174 N CA 0.623 53.798 53.050 0.209 0.000 0.854 174 N CB -0.254 38.417 38.487 0.307 0.000 0.994 174 N HN 0.132 nan 8.380 nan 0.000 0.426 175 K N 0.775 120.989 120.400 -0.310 0.000 2.009 175 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 175 K C 1.899 177.984 176.600 -0.858 0.000 1.049 175 K CA 1.168 56.910 56.287 -0.908 0.000 0.929 175 K CB -0.720 31.131 32.500 -1.082 0.000 0.714 175 K HN 0.354 nan 8.250 nan 0.000 0.440 176 H N 0.491 118.997 119.070 -0.941 0.000 2.260 176 H HA -0.208 4.348 4.556 -0.000 0.000 0.288 176 H C 2.089 177.151 175.328 -0.443 0.000 1.094 176 H CA 2.540 58.148 56.048 -0.734 0.000 1.197 176 H CB -0.168 29.330 29.762 -0.440 0.000 1.346 176 H HN 0.347 nan 8.280 nan 0.000 0.486 177 H N 0.097 119.130 119.070 -0.061 0.000 2.387 177 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 177 H C 2.415 177.672 175.328 -0.118 0.000 1.099 177 H CA 1.571 57.588 56.048 -0.052 0.000 1.315 177 H CB -0.262 29.534 29.762 0.057 0.000 1.380 177 H HN 0.462 nan 8.280 nan 0.000 0.513 178 K N 0.226 120.612 120.400 -0.023 0.000 1.984 178 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 178 K C 2.196 178.723 176.600 -0.122 0.000 1.046 178 K CA 1.168 57.444 56.287 -0.019 0.000 0.934 178 K CB -0.014 32.504 32.500 0.031 0.000 0.717 178 K HN -0.049 nan 8.250 nan 0.000 0.438 179 M N 1.785 121.198 119.600 -0.312 0.000 2.146 179 M HA -0.212 4.268 4.480 -0.000 0.000 0.256 179 M C 1.853 178.038 176.300 -0.192 0.000 1.075 179 M CA 1.693 56.806 55.300 -0.312 0.000 1.082 179 M CB -0.304 31.957 32.600 -0.566 0.000 1.355 179 M HN 0.087 nan 8.290 nan 0.000 0.402 180 K N -0.857 119.400 120.400 -0.239 0.000 2.515 180 K HA 0.003 4.323 4.320 -0.000 0.000 0.196 180 K C 0.977 177.542 176.600 -0.058 0.000 1.038 180 K CA 1.103 57.289 56.287 -0.168 0.000 0.967 180 K CB -0.017 32.352 32.500 -0.218 0.000 0.780 180 K HN 0.363 nan 8.250 nan 0.000 0.483 181 A N 0.477 123.289 122.820 -0.014 0.000 2.465 181 A HA 0.216 4.536 4.320 -0.000 0.000 0.255 181 A C -0.086 177.577 177.584 0.132 0.000 1.274 181 A CA -0.396 51.684 52.037 0.072 0.000 0.920 181 A CB 0.231 19.295 19.000 0.107 0.000 1.033 181 A HN 0.010 nan 8.150 nan 0.000 0.516 182 R N -1.509 119.031 120.500 0.067 0.000 2.912 182 R HA 0.506 4.846 4.340 -0.000 0.000 0.262 182 R C 0.015 176.360 176.300 0.076 0.000 1.057 182 R CA -0.311 55.850 56.100 0.102 0.000 0.981 182 R CB 0.937 31.272 30.300 0.058 0.000 1.201 182 R HN 0.118 nan 8.270 nan 0.000 0.484 183 G N 0.739 109.601 108.800 0.102 0.000 3.161 183 G HA2 0.362 4.322 3.960 -0.000 0.000 0.293 183 G HA3 0.362 4.322 3.960 -0.000 0.000 0.293 183 G C -0.709 174.260 174.900 0.114 0.000 0.893 183 G CA 0.149 45.308 45.100 0.098 0.000 1.756 183 G HN 0.291 nan 8.290 nan 0.000 0.549 184 T N 0.223 114.835 114.554 0.096 0.000 2.982 184 T HA 0.365 4.715 4.350 -0.000 0.000 0.321 184 T C -0.765 173.997 174.700 0.103 0.000 1.229 184 T CA -0.823 61.353 62.100 0.127 0.000 1.044 184 T CB 2.396 71.326 68.868 0.104 0.000 1.184 184 T HN 0.366 nan 8.240 nan 0.000 0.477 185 K N 1.640 122.125 120.400 0.141 0.000 2.227 185 K HA 0.602 4.922 4.320 -0.000 0.000 0.280 185 K C -1.682 175.025 176.600 0.179 0.000 1.041 185 K CA -0.567 55.756 56.287 0.060 0.000 0.905 185 K CB 0.698 33.219 32.500 0.036 0.000 1.068 185 K HN 0.673 nan 8.250 nan 0.000 0.470 186 W N 6.803 128.067 121.300 -0.060 0.000 3.372 186 W HA 0.419 5.079 4.660 -0.000 0.000 0.315 186 W C -2.366 174.125 176.519 -0.047 0.000 1.223 186 W CA -1.271 56.044 57.345 -0.049 0.000 1.202 186 W CB 1.149 30.568 29.460 -0.069 0.000 1.367 186 W HN 0.641 nan 8.180 nan 0.000 0.531 187 P HA 0.368 nan 4.420 nan 0.000 0.307 187 P C -1.182 175.775 177.300 -0.571 0.000 1.306 187 P CA -0.192 62.091 63.100 -1.362 0.000 0.742 187 P CB 0.876 31.654 31.700 -1.536 0.000 1.349 188 N N -0.719 117.686 118.700 -0.491 0.000 2.407 188 N HA 0.301 5.041 4.740 -0.000 0.000 0.277 188 N C -0.781 174.625 175.510 -0.172 0.000 0.995 188 N CA -0.420 52.505 53.050 -0.208 0.000 0.903 188 N CB 1.980 40.410 38.487 -0.095 0.000 1.218 188 N HN 0.079 nan 8.380 nan 0.000 0.487 189 V N 2.738 122.575 119.914 -0.129 0.000 2.465 189 V HA 0.291 4.411 4.120 -0.000 0.000 0.279 189 V C 0.813 176.846 176.094 -0.101 0.000 1.045 189 V CA -0.683 61.551 62.300 -0.110 0.000 0.938 189 V CB 0.839 32.607 31.823 -0.091 0.000 0.986 189 V HN 0.473 nan 8.190 nan 0.000 0.467 190 R N 3.009 123.456 120.500 -0.088 0.000 2.537 190 R HA 0.248 4.588 4.340 -0.000 0.000 0.280 190 R C 1.590 177.802 176.300 -0.146 0.000 1.058 190 R CA 0.593 56.641 56.100 -0.087 0.000 1.057 190 R CB 0.395 30.671 30.300 -0.041 0.000 0.973 190 R HN 0.934 nan 8.270 nan 0.000 0.438 191 G N 1.466 110.099 108.800 -0.278 0.000 2.476 191 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 191 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 191 G C 1.134 175.956 174.900 -0.130 0.000 1.164 191 G CA 0.588 45.348 45.100 -0.566 0.000 0.768 191 G HN 0.425 nan 8.290 nan 0.000 0.560 192 V N 1.207 121.134 119.914 0.023 0.000 3.140 192 V HA 0.007 4.127 4.120 -0.000 0.000 0.269 192 V C 2.707 178.812 176.094 0.019 0.000 1.149 192 V CA 1.548 63.880 62.300 0.054 0.000 1.162 192 V CB -0.338 31.503 31.823 0.029 0.000 0.756 192 V HN 0.506 nan 8.190 nan 0.000 0.523 193 A N -1.596 121.218 122.820 -0.010 0.000 2.348 193 A HA 0.434 4.754 4.320 -0.000 0.000 0.224 193 A C 1.041 178.620 177.584 -0.007 0.000 1.227 193 A CA -0.025 52.006 52.037 -0.010 0.000 0.885 193 A CB -0.006 18.978 19.000 -0.026 0.000 0.933 193 A HN 0.457 nan 8.150 nan 0.000 0.506 194 M N -0.476 119.123 119.600 -0.001 0.000 2.513 194 M HA 0.319 4.799 4.480 -0.000 0.000 0.250 194 M C -0.335 175.987 176.300 0.036 0.000 1.145 194 M CA -0.758 54.551 55.300 0.015 0.000 0.948 194 M CB 0.206 32.818 32.600 0.020 0.000 1.405 194 M HN 0.060 nan 8.290 nan 0.000 0.546 195 N N -0.156 118.568 118.700 0.041 0.000 2.489 195 N HA 0.357 5.097 4.740 -0.000 0.000 0.284 195 N C 0.392 175.935 175.510 0.055 0.000 1.158 195 N CA -0.052 53.022 53.050 0.040 0.000 0.965 195 N CB 1.532 40.035 38.487 0.028 0.000 1.195 195 N HN 0.722 nan 8.380 nan 0.000 0.506 196 A N 1.104 123.951 122.820 0.045 0.000 1.917 196 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 196 A C 2.051 179.657 177.584 0.037 0.000 1.182 196 A CA 1.717 53.781 52.037 0.045 0.000 0.633 196 A CB -0.818 18.200 19.000 0.029 0.000 0.819 196 A HN 0.487 nan 8.150 nan 0.000 0.448 197 V N 0.256 120.187 119.914 0.027 0.000 2.568 197 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 197 V C 1.435 177.542 176.094 0.022 0.000 1.072 197 V CA 2.668 64.979 62.300 0.018 0.000 1.084 197 V CB -0.550 31.282 31.823 0.014 0.000 0.676 197 V HN 0.574 nan 8.190 nan 0.000 0.469 198 D N -1.930 118.496 120.400 0.044 0.000 2.367 198 D HA 0.155 4.795 4.640 -0.000 0.000 0.207 198 D C 0.329 176.695 176.300 0.110 0.000 1.034 198 D CA 0.441 54.477 54.000 0.060 0.000 0.861 198 D CB 0.362 41.199 40.800 0.062 0.000 0.943 198 D HN 0.686 nan 8.370 nan 0.000 0.515 199 H N -1.215 117.846 119.070 -0.015 0.000 3.123 199 H HA 0.135 4.691 4.556 -0.000 0.000 0.346 199 H C -2.131 173.185 175.328 -0.020 0.000 1.138 199 H CA -0.935 55.089 56.048 -0.039 0.000 1.273 199 H CB 2.203 31.945 29.762 -0.033 0.000 1.926 199 H HN -0.329 nan 8.280 nan 0.000 0.524 200 P HA -0.147 nan 4.420 nan 0.000 0.222 200 P C 0.835 178.287 177.300 0.252 0.000 1.142 200 P CA 1.397 64.418 63.100 -0.131 0.000 0.788 200 P CB 0.116 31.651 31.700 -0.275 0.000 0.767 201 F N -0.434 119.667 119.950 0.252 0.000 2.754 201 F HA 0.200 4.727 4.527 -0.000 0.000 0.297 201 F C 1.884 177.731 175.800 0.079 0.000 1.122 201 F CA -0.595 57.513 58.000 0.179 0.000 1.400 201 F CB 0.055 39.196 39.000 0.234 0.000 1.117 201 F HN -0.089 nan 8.300 nan 0.000 0.587 202 G N 0.688 109.668 108.800 0.302 0.000 2.664 202 G HA2 0.386 4.346 3.960 -0.000 0.000 0.242 202 G HA3 0.386 4.346 3.960 -0.000 0.000 0.242 202 G C 0.303 175.245 174.900 0.071 0.000 1.225 202 G CA 0.493 45.681 45.100 0.146 0.000 0.849 202 G HN 0.497 nan 8.290 nan 0.000 0.581 203 G N -1.436 107.390 108.800 0.045 0.000 2.685 203 G HA2 0.577 4.537 3.960 -0.000 0.000 0.387 203 G HA3 0.577 4.537 3.960 -0.000 0.000 0.387 203 G C 0.464 175.377 174.900 0.021 0.000 1.324 203 G CA 0.380 45.497 45.100 0.028 0.000 0.878 203 G HN 2.966 nan 8.290 nan 0.000 0.527 204 G N -2.276 106.546 108.800 0.037 0.000 2.662 204 G HA2 0.470 4.430 3.960 -0.000 0.000 0.686 204 G HA3 0.470 4.430 3.960 -0.000 0.000 0.686 204 G C 1.183 176.131 174.900 0.079 0.000 1.271 204 G CA 0.803 45.952 45.100 0.081 0.000 0.816 204 G HN 2.398 nan 8.290 nan 0.000 0.608 205 G N -0.295 108.557 108.800 0.086 0.000 2.777 205 G HA2 0.442 4.402 3.960 -0.000 0.000 0.211 205 G HA3 0.442 4.402 3.960 -0.000 0.000 0.211 205 G C 0.769 175.698 174.900 0.048 0.000 1.149 205 G CA 1.378 46.509 45.100 0.051 0.000 0.785 205 G HN 1.190 nan 8.290 nan 0.000 0.536 206 R N -0.741 119.808 120.500 0.082 0.000 2.799 206 R HA 0.472 4.812 4.340 -0.000 0.000 0.270 206 R C -1.393 175.004 176.300 0.162 0.000 1.010 206 R CA -0.850 55.291 56.100 0.068 0.000 0.916 206 R CB 0.914 31.214 30.300 0.000 0.000 1.228 206 R HN -0.016 nan 8.270 nan 0.000 0.469 207 Q N 1.524 121.392 119.800 0.114 0.000 2.314 207 Q HA 0.244 4.584 4.340 -0.000 0.000 0.257 207 Q C -1.075 175.035 176.000 0.185 0.000 0.975 207 Q CA -0.099 55.777 55.803 0.122 0.000 0.933 207 Q CB 0.745 29.515 28.738 0.053 0.000 1.195 207 Q HN 0.767 nan 8.270 nan 0.000 0.426 208 H N -0.012 119.028 119.070 -0.051 0.000 3.060 208 H HA 0.462 5.018 4.556 -0.000 0.000 0.330 208 H C -3.021 172.217 175.328 -0.150 0.000 1.305 208 H CA -2.175 53.816 56.048 -0.095 0.000 1.209 208 H CB 0.893 30.607 29.762 -0.079 0.000 1.913 208 H HN 0.284 nan 8.280 nan 0.000 0.534 209 P HA 0.079 nan 4.420 nan 0.000 0.274 209 P C 0.729 177.710 177.300 -0.533 0.000 1.231 209 P CA 0.252 62.942 63.100 -0.684 0.000 0.790 209 P CB 1.531 32.517 31.700 -1.190 0.000 0.951 210 G N 2.786 111.369 108.800 -0.361 0.000 2.434 210 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.214 210 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.214 210 G C 0.633 175.464 174.900 -0.116 0.000 1.202 210 G CA 0.666 45.636 45.100 -0.216 0.000 0.788 210 G HN 0.476 nan 8.290 nan 0.000 0.539 211 K N 0.157 120.519 120.400 -0.063 0.000 2.502 211 K HA 0.394 4.714 4.320 -0.000 0.000 0.256 211 K C -2.453 174.121 176.600 -0.043 0.000 1.053 211 K CA -1.683 54.595 56.287 -0.015 0.000 1.002 211 K CB 0.651 33.179 32.500 0.047 0.000 1.384 211 K HN -0.001 nan 8.250 nan 0.000 0.537 212 P HA 0.128 nan 4.420 nan 0.000 0.278 212 P C -0.661 176.674 177.300 0.058 0.000 1.238 212 P CA -0.172 62.930 63.100 0.003 0.000 0.794 212 P CB 0.957 32.669 31.700 0.019 0.000 0.955 213 K N 0.256 120.689 120.400 0.055 0.000 2.211 213 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 213 K C 0.660 177.371 176.600 0.185 0.000 1.050 213 K CA 0.729 57.136 56.287 0.201 0.000 0.945 213 K CB -0.143 32.450 32.500 0.155 0.000 0.732 213 K HN 0.381 nan 8.250 nan 0.000 0.451 214 S N 1.600 117.363 115.700 0.104 0.000 2.465 214 S HA 0.143 4.613 4.470 -0.000 0.000 0.280 214 S C -0.202 174.440 174.600 0.070 0.000 1.232 214 S CA -0.413 57.833 58.200 0.078 0.000 1.066 214 S CB 0.350 63.581 63.200 0.051 0.000 0.929 214 S HN 0.113 nan 8.310 nan 0.000 0.494 215 I N 2.831 123.436 120.570 0.059 0.000 2.562 215 I HA 0.417 4.587 4.170 -0.000 0.000 0.301 215 I C 0.363 176.492 176.117 0.021 0.000 1.003 215 I CA -0.236 61.087 61.300 0.038 0.000 1.127 215 I CB 1.861 39.874 38.000 0.021 0.000 1.304 215 I HN 0.565 nan 8.210 nan 0.000 0.446 216 S N 5.425 121.133 115.700 0.013 0.000 2.573 216 S HA 0.131 4.601 4.470 -0.000 0.000 0.277 216 S C 1.420 176.022 174.600 0.002 0.000 1.346 216 S CA -0.066 58.138 58.200 0.008 0.000 1.034 216 S CB 0.545 63.748 63.200 0.005 0.000 0.879 216 S HN 0.703 nan 8.310 nan 0.000 0.528 217 R N 2.210 122.711 120.500 0.002 0.000 2.120 217 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 217 R C 1.095 177.392 176.300 -0.005 0.000 1.123 217 R CA 1.305 57.405 56.100 -0.001 0.000 0.975 217 R CB -0.850 29.450 30.300 0.001 0.000 0.866 217 R HN 0.691 nan 8.270 nan 0.000 0.446 218 N N 0.596 119.292 118.700 -0.005 0.000 2.521 218 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 218 N C 0.286 175.788 175.510 -0.013 0.000 1.146 218 N CA 0.319 53.365 53.050 -0.008 0.000 0.893 218 N CB 0.009 38.492 38.487 -0.006 0.000 0.975 218 N HN 0.086 nan 8.380 nan 0.000 0.451 219 A N 2.848 125.659 122.820 -0.015 0.000 2.531 219 A HA 0.180 4.500 4.320 -0.000 0.000 0.236 219 A C -1.866 175.700 177.584 -0.030 0.000 1.062 219 A CA -0.621 51.402 52.037 -0.023 0.000 0.760 219 A CB -0.184 18.800 19.000 -0.027 0.000 0.995 219 A HN 0.057 nan 8.150 nan 0.000 0.501 220 P HA 0.293 nan 4.420 nan 0.000 0.281 220 P C -2.822 174.447 177.300 -0.052 0.000 1.249 220 P CA -1.712 61.365 63.100 -0.039 0.000 0.810 220 P CB 0.516 32.195 31.700 -0.036 0.000 1.008 221 P HA 0.008 nan 4.420 nan 0.000 0.265 221 P C 0.831 178.086 177.300 -0.075 0.000 1.193 221 P CA 1.065 64.126 63.100 -0.064 0.000 0.765 221 P CB 0.093 31.759 31.700 -0.057 0.000 0.823 222 G N 3.085 111.826 108.800 -0.098 0.000 2.278 222 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.210 222 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.210 222 G C 1.061 175.869 174.900 -0.153 0.000 1.000 222 G CA 0.226 45.257 45.100 -0.114 0.000 0.635 222 G HN 0.626 nan 8.290 nan 0.000 0.495 223 R N 0.537 120.957 120.500 -0.134 0.000 2.435 223 R HA 0.267 4.607 4.340 -0.000 0.000 0.221 223 R C 0.874 177.083 176.300 -0.151 0.000 0.885 223 R CA 0.287 56.299 56.100 -0.147 0.000 1.018 223 R CB 0.160 30.406 30.300 -0.090 0.000 1.259 223 R HN 0.139 nan 8.270 nan 0.000 0.597 224 K N 2.459 122.788 120.400 -0.118 0.000 2.237 224 K HA 0.114 4.434 4.320 -0.000 0.000 0.283 224 K C -0.823 175.702 176.600 -0.126 0.000 1.080 224 K CA -0.075 56.155 56.287 -0.095 0.000 0.965 224 K CB 0.334 32.797 32.500 -0.062 0.000 1.098 224 K HN 0.102 nan 8.250 nan 0.000 0.434 225 V N 0.004 119.820 119.914 -0.163 0.000 3.232 225 V HA 0.861 4.981 4.120 -0.000 0.000 0.303 225 V C 0.190 176.194 176.094 -0.150 0.000 1.311 225 V CA -0.066 62.112 62.300 -0.203 0.000 1.061 225 V CB 1.061 32.636 31.823 -0.414 0.000 1.085 225 V HN 0.871 nan 8.190 nan 0.000 0.447 226 G N 1.362 110.121 108.800 -0.069 0.000 2.496 226 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.243 226 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.243 226 G C -0.847 174.123 174.900 0.116 0.000 1.176 226 G CA 0.306 45.499 45.100 0.156 0.000 0.940 226 G HN 1.243 nan 8.290 nan 0.000 0.573 227 D N 1.606 122.085 120.400 0.133 0.000 2.411 227 D HA 0.455 5.095 4.640 -0.000 0.000 0.225 227 D C 0.647 176.982 176.300 0.059 0.000 1.156 227 D CA -0.031 54.019 54.000 0.084 0.000 0.874 227 D CB 0.547 41.396 40.800 0.082 0.000 1.034 227 D HN 0.530 nan 8.370 nan 0.000 0.502 228 I N 1.514 122.108 120.570 0.039 0.000 2.505 228 I HA 0.052 4.222 4.170 -0.000 0.000 0.287 228 I C 1.202 177.333 176.117 0.023 0.000 1.104 228 I CA -0.228 61.087 61.300 0.024 0.000 1.387 228 I CB 0.427 38.435 38.000 0.013 0.000 1.404 228 I HN 0.453 nan 8.210 nan 0.000 0.528 229 A N 4.562 127.395 122.820 0.021 0.000 2.715 229 A HA -0.204 4.116 4.320 -0.000 0.000 0.301 229 A C 0.868 178.464 177.584 0.021 0.000 1.515 229 A CA 0.821 52.869 52.037 0.018 0.000 0.816 229 A CB -2.174 16.834 19.000 0.013 0.000 1.004 229 A HN 0.924 nan 8.150 nan 0.000 0.483 230 S N -0.890 114.826 115.700 0.027 0.000 2.525 230 S HA 0.325 4.794 4.470 -0.000 0.000 0.285 230 S C 0.875 175.488 174.600 0.022 0.000 1.283 230 S CA 0.269 58.485 58.200 0.027 0.000 1.072 230 S CB 0.992 64.212 63.200 0.033 0.000 0.867 230 S HN 0.514 nan 8.310 nan 0.000 0.492 231 K N 2.242 122.653 120.400 0.018 0.000 2.296 231 K HA 0.021 4.341 4.320 -0.000 0.000 0.200 231 K C 0.878 177.488 176.600 0.016 0.000 1.048 231 K CA 0.732 57.029 56.287 0.015 0.000 0.966 231 K CB -0.126 32.382 32.500 0.013 0.000 0.754 231 K HN 0.894 nan 8.250 nan 0.000 0.466 232 R N -1.163 119.348 120.500 0.018 0.000 2.789 232 R HA 0.255 4.595 4.340 -0.000 0.000 0.279 232 R C -1.285 175.028 176.300 0.022 0.000 1.010 232 R CA -0.910 55.200 56.100 0.018 0.000 0.855 232 R CB 0.790 31.099 30.300 0.015 0.000 1.312 232 R HN -0.028 nan 8.270 nan 0.000 0.479 233 T N -2.798 111.768 114.554 0.021 0.000 2.787 233 T HA 0.774 5.124 4.350 -0.000 0.000 0.297 233 T C 0.551 175.263 174.700 0.020 0.000 1.221 233 T CA -0.219 61.895 62.100 0.024 0.000 1.006 233 T CB 1.254 70.138 68.868 0.027 0.000 1.328 233 T HN 1.745 nan 8.240 nan 0.000 0.509 234 G N 0.958 109.770 108.800 0.021 0.000 2.642 234 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.231 234 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.231 234 G C 0.170 175.081 174.900 0.017 0.000 1.338 234 G CA 0.272 45.383 45.100 0.018 0.000 0.883 234 G HN 0.979 nan 8.290 nan 0.000 0.570 235 R N -0.068 120.441 120.500 0.015 0.000 2.383 235 R HA 0.334 4.674 4.340 -0.000 0.000 0.205 235 R C 1.656 177.963 176.300 0.012 0.000 0.875 235 R CA 0.261 56.369 56.100 0.014 0.000 1.039 235 R CB 0.176 30.485 30.300 0.014 0.000 1.267 235 R HN 1.047 nan 8.270 nan 0.000 0.635 236 G N 1.271 110.078 108.800 0.011 0.000 2.474 236 G HA2 0.318 4.278 3.960 -0.000 0.000 0.233 236 G HA3 0.318 4.278 3.960 -0.000 0.000 0.233 236 G C 0.503 175.408 174.900 0.009 0.000 1.278 236 G CA 0.697 45.802 45.100 0.009 0.000 0.861 236 G HN 0.441 nan 8.290 nan 0.000 0.567 237 G N 0.000 108.805 108.800 0.008 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.007 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925