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 1m1k_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 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 R N 0.191 120.685 120.500 -0.009 0.000 2.532 2 R HA 0.548 4.888 4.340 -0.000 0.000 0.272 2 R C 0.376 176.666 176.300 -0.018 0.000 1.032 2 R CA -0.924 55.171 56.100 -0.009 0.000 1.089 2 R CB 0.856 31.157 30.300 0.001 0.000 1.098 2 R HN 0.391 nan 8.270 nan 0.000 0.526 3 R N 1.912 122.399 120.500 -0.021 0.000 2.697 3 R HA 0.021 4.361 4.340 -0.000 0.000 0.265 3 R C 0.602 176.887 176.300 -0.026 0.000 1.009 3 R CA 0.218 56.297 56.100 -0.034 0.000 1.099 3 R CB -0.281 29.996 30.300 -0.038 0.000 0.965 3 R HN 0.615 nan 8.270 nan 0.000 0.428 4 I N -1.437 119.109 120.570 -0.039 0.000 2.934 4 I HA 0.077 4.247 4.170 -0.000 0.000 0.315 4 I C 1.684 177.794 176.117 -0.012 0.000 0.997 4 I CA -0.760 60.535 61.300 -0.009 0.000 1.184 4 I CB 0.740 38.717 38.000 -0.039 0.000 1.400 4 I HN 0.543 nan 8.210 nan 0.000 0.549 5 Q N 2.446 122.263 119.800 0.027 0.000 2.133 5 Q HA -0.173 4.167 4.340 -0.000 0.000 0.208 5 Q C 1.900 177.854 176.000 -0.077 0.000 0.991 5 Q CA 2.446 58.255 55.803 0.011 0.000 0.867 5 Q CB -0.442 28.338 28.738 0.070 0.000 0.911 5 Q HN 1.061 nan 8.270 nan 0.000 0.417 6 G N -0.338 108.426 108.800 -0.059 0.000 2.535 6 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 6 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 6 G C 1.023 175.833 174.900 -0.151 0.000 1.122 6 G CA 0.545 45.587 45.100 -0.097 0.000 0.769 6 G HN 0.430 nan 8.290 nan 0.000 0.549 7 Q N -0.954 118.761 119.800 -0.143 0.000 2.376 7 Q HA 0.131 4.471 4.340 -0.000 0.000 0.206 7 Q C 2.606 178.488 176.000 -0.197 0.000 0.921 7 Q CA 0.046 55.763 55.803 -0.142 0.000 0.911 7 Q CB 0.224 28.904 28.738 -0.096 0.000 1.032 7 Q HN 0.168 nan 8.270 nan 0.000 0.510 8 R N 0.490 120.828 120.500 -0.269 0.000 2.119 8 R HA 0.061 4.401 4.340 -0.000 0.000 0.222 8 R C 1.921 177.770 176.300 -0.750 0.000 1.088 8 R CA 0.859 56.750 56.100 -0.349 0.000 0.984 8 R CB -0.060 30.111 30.300 -0.215 0.000 0.884 8 R HN 0.100 nan 8.270 nan 0.000 0.447 9 R N -0.751 119.159 120.500 -0.983 0.000 2.094 9 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 9 R C 2.170 178.201 176.300 -0.448 0.000 1.137 9 R CA 1.743 57.214 56.100 -1.049 0.000 0.943 9 R CB -0.850 29.142 30.300 -0.514 0.000 0.850 9 R HN 0.390 nan 8.270 nan 0.000 0.433 10 G N 0.776 109.414 108.800 -0.270 0.000 2.485 10 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.221 10 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.221 10 G C 1.283 176.124 174.900 -0.099 0.000 1.115 10 G CA 0.531 45.548 45.100 -0.139 0.000 0.751 10 G HN 0.331 nan 8.290 nan 0.000 0.567 11 R N -0.036 120.392 120.500 -0.121 0.000 2.193 11 R HA 0.063 4.403 4.340 -0.000 0.000 0.229 11 R C 1.845 178.144 176.300 -0.003 0.000 1.110 11 R CA 0.506 56.575 56.100 -0.052 0.000 0.988 11 R CB -0.259 30.016 30.300 -0.042 0.000 0.871 11 R HN 0.405 nan 8.270 nan 0.000 0.458 12 G N 1.901 110.708 108.800 0.013 0.000 2.225 12 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 12 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 12 G C 0.264 175.234 174.900 0.116 0.000 1.060 12 G CA 0.490 45.634 45.100 0.073 0.000 0.833 12 G HN 0.465 nan 8.290 nan 0.000 0.498 13 T N -2.857 111.814 114.554 0.195 0.000 2.788 13 T HA 0.640 4.990 4.350 -0.000 0.000 0.280 13 T C 1.669 176.456 174.700 0.146 0.000 0.984 13 T CA 0.730 62.932 62.100 0.170 0.000 0.972 13 T CB 1.598 70.582 68.868 0.193 0.000 1.039 13 T HN 0.864 nan 8.240 nan 0.000 0.530 14 S N 0.664 116.402 115.700 0.063 0.000 2.380 14 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 14 S C 2.084 176.659 174.600 -0.041 0.000 1.050 14 S CA 2.475 60.681 58.200 0.011 0.000 1.100 14 S CB -1.568 61.624 63.200 -0.013 0.000 0.984 14 S HN 0.865 nan 8.310 nan 0.000 0.434 15 T N 0.670 115.146 114.554 -0.130 0.000 2.822 15 T HA -0.107 4.243 4.350 -0.000 0.000 0.270 15 T C 1.194 175.569 174.700 -0.541 0.000 1.064 15 T CA 1.779 63.655 62.100 -0.373 0.000 1.131 15 T CB -0.463 68.060 68.868 -0.575 0.000 0.858 15 T HN 0.545 nan 8.240 nan 0.000 0.483 16 F N 0.216 120.175 119.950 0.016 0.000 2.714 16 F HA 0.322 4.849 4.527 -0.000 0.000 0.294 16 F C 1.478 177.289 175.800 0.018 0.000 1.120 16 F CA -0.469 57.542 58.000 0.019 0.000 1.398 16 F CB -0.044 38.966 39.000 0.017 0.000 1.120 16 F HN -0.194 nan 8.300 nan 0.000 0.589 17 R N 0.880 121.454 120.500 0.123 0.000 2.774 17 R HA 0.487 4.827 4.340 -0.000 0.000 0.269 17 R C 0.036 176.356 176.300 0.034 0.000 1.068 17 R CA -0.121 56.026 56.100 0.079 0.000 1.180 17 R CB 0.412 30.745 30.300 0.055 0.000 1.077 17 R HN 0.086 nan 8.270 nan 0.000 0.513 18 A N 2.959 125.791 122.820 0.020 0.000 2.309 18 A HA 0.313 4.633 4.320 -0.000 0.000 0.298 18 A C -1.967 175.501 177.584 -0.194 0.000 1.165 18 A CA -1.656 50.363 52.037 -0.030 0.000 0.821 18 A CB 0.425 19.466 19.000 0.070 0.000 1.102 18 A HN 0.525 nan 8.150 nan 0.000 0.500 19 P HA 0.011 nan 4.420 nan 0.000 0.235 19 P C 0.675 177.458 177.300 -0.861 0.000 1.670 19 P CA 0.313 63.160 63.100 -0.421 0.000 1.017 19 P CB -0.237 31.241 31.700 -0.369 0.000 1.945 20 S N 1.650 116.985 115.700 -0.610 0.000 2.372 20 S HA -0.221 4.249 4.470 -0.000 0.000 0.227 20 S C 1.827 176.205 174.600 -0.370 0.000 1.044 20 S CA 1.776 59.637 58.200 -0.565 0.000 1.050 20 S CB -1.187 61.932 63.200 -0.136 0.000 0.901 20 S HN 0.647 nan 8.310 nan 0.000 0.447 21 H N 0.767 119.714 119.070 -0.205 0.000 2.518 21 H HA 0.051 4.607 4.556 -0.000 0.000 0.294 21 H C 1.753 177.037 175.328 -0.073 0.000 1.083 21 H CA 1.229 57.217 56.048 -0.099 0.000 1.264 21 H CB -0.345 29.373 29.762 -0.072 0.000 1.370 21 H HN 0.327 nan 8.280 nan 0.000 0.560 22 R N -0.424 119.681 120.500 -0.660 0.000 2.312 22 R HA 0.158 4.498 4.340 -0.000 0.000 0.205 22 R C -0.088 176.193 176.300 -0.032 0.000 0.904 22 R CA -0.230 55.654 56.100 -0.362 0.000 1.052 22 R CB 0.372 30.394 30.300 -0.462 0.000 1.014 22 R HN 0.292 nan 8.270 nan 0.000 0.503 23 Y N 0.341 120.570 120.300 -0.118 0.000 2.314 23 Y HA 0.008 4.558 4.550 -0.000 0.000 0.334 23 Y C 1.436 177.310 175.900 -0.042 0.000 1.266 23 Y CA -0.523 57.536 58.100 -0.069 0.000 1.391 23 Y CB 1.129 39.555 38.460 -0.057 0.000 1.306 23 Y HN -0.139 nan 8.280 nan 0.000 0.558 24 K N 1.618 122.089 120.400 0.117 0.000 2.102 24 K HA 0.280 4.600 4.320 -0.000 0.000 0.208 24 K C -0.164 176.459 176.600 0.038 0.000 1.027 24 K CA 0.627 56.946 56.287 0.054 0.000 0.958 24 K CB 0.200 32.710 32.500 0.017 0.000 0.819 24 K HN 0.609 nan 8.250 nan 0.000 0.453 25 A N 0.987 123.810 122.820 0.004 0.000 2.539 25 A HA 0.238 4.558 4.320 -0.000 0.000 0.296 25 A C -1.731 175.836 177.584 -0.028 0.000 1.073 25 A CA -0.680 51.355 52.037 -0.003 0.000 0.700 25 A CB 1.457 20.454 19.000 -0.005 0.000 1.296 25 A HN 0.190 nan 8.150 nan 0.000 0.405 26 D N 2.658 123.046 120.400 -0.020 0.000 2.468 26 D HA 0.263 4.903 4.640 -0.000 0.000 0.218 26 D C -0.388 175.879 176.300 -0.056 0.000 1.155 26 D CA -0.086 53.891 54.000 -0.038 0.000 0.924 26 D CB 0.064 40.850 40.800 -0.022 0.000 1.029 26 D HN 0.486 nan 8.370 nan 0.000 0.515 27 L N 3.448 124.625 121.223 -0.076 0.000 2.654 27 L HA 0.048 4.388 4.340 -0.000 0.000 0.271 27 L C 0.774 177.567 176.870 -0.128 0.000 1.169 27 L CA 0.800 55.589 54.840 -0.087 0.000 0.947 27 L CB 0.008 42.009 42.059 -0.098 0.000 1.232 27 L HN 0.256 nan 8.230 nan 0.000 0.486 28 E N 1.771 121.899 120.200 -0.121 0.000 2.343 28 E HA 0.327 4.677 4.350 -0.000 0.000 0.278 28 E C -1.024 175.504 176.600 -0.120 0.000 0.910 28 E CA -1.018 55.279 56.400 -0.172 0.000 0.757 28 E CB 1.813 31.450 29.700 -0.106 0.000 1.218 28 E HN 0.425 nan 8.360 nan 0.000 0.435 29 H N 1.613 120.665 119.070 -0.030 0.000 2.871 29 H HA 0.103 4.659 4.556 -0.000 0.000 0.355 29 H C 0.418 175.709 175.328 -0.063 0.000 1.092 29 H CA 0.499 56.529 56.048 -0.029 0.000 1.420 29 H CB 0.493 30.241 29.762 -0.022 0.000 1.400 29 H HN 0.220 nan 8.280 nan 0.000 0.604 30 R N 1.703 122.225 120.500 0.037 0.000 2.641 30 R HA 0.109 4.449 4.340 -0.000 0.000 0.269 30 R C 0.119 176.374 176.300 -0.075 0.000 1.074 30 R CA -0.203 55.829 56.100 -0.113 0.000 1.133 30 R CB 0.664 30.758 30.300 -0.343 0.000 1.029 30 R HN 0.517 nan 8.270 nan 0.000 0.488 31 K N 1.423 121.767 120.400 -0.093 0.000 2.211 31 K HA 0.299 4.619 4.320 -0.000 0.000 0.275 31 K C -0.883 175.671 176.600 -0.077 0.000 1.024 31 K CA -0.481 55.769 56.287 -0.062 0.000 0.887 31 K CB 1.743 34.214 32.500 -0.049 0.000 1.084 31 K HN 0.176 nan 8.250 nan 0.000 0.463 32 V N 3.530 123.411 119.914 -0.055 0.000 2.495 32 V HA 0.053 4.173 4.120 -0.000 0.000 0.298 32 V C 0.617 176.693 176.094 -0.030 0.000 1.031 32 V CA -0.663 61.608 62.300 -0.048 0.000 0.871 32 V CB 1.496 33.295 31.823 -0.039 0.000 0.988 32 V HN 0.758 nan 8.190 nan 0.000 0.432 33 E N 2.046 122.231 120.200 -0.026 0.000 2.049 33 E HA -0.082 4.268 4.350 -0.000 0.000 0.198 33 E C 0.631 177.223 176.600 -0.012 0.000 1.007 33 E CA 1.685 58.075 56.400 -0.017 0.000 0.809 33 E CB 0.108 29.800 29.700 -0.013 0.000 0.749 33 E HN 0.791 nan 8.360 nan 0.000 0.450 34 D N -4.986 115.408 120.400 -0.011 0.000 3.056 34 D HA 0.166 4.805 4.640 -0.000 0.000 0.303 34 D C 0.395 176.693 176.300 -0.003 0.000 1.195 34 D CA 0.518 54.514 54.000 -0.007 0.000 0.721 34 D CB 0.150 40.947 40.800 -0.004 0.000 1.276 34 D HN 0.272 nan 8.370 nan 0.000 0.452 35 G N 1.189 109.989 108.800 0.000 0.000 2.383 35 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.229 35 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.229 35 G C 0.648 175.551 174.900 0.006 0.000 1.089 35 G CA 1.390 46.492 45.100 0.003 0.000 0.640 35 G HN 1.495 nan 8.290 nan 0.000 0.510 36 D N -1.988 118.416 120.400 0.006 0.000 2.202 36 D HA -0.281 4.359 4.640 -0.000 0.000 0.165 36 D C 2.210 178.524 176.300 0.023 0.000 1.170 36 D CA 3.144 57.151 54.000 0.011 0.000 1.110 36 D CB -1.743 39.063 40.800 0.010 0.000 1.160 36 D HN 1.942 nan 8.370 nan 0.000 0.496 37 V N -0.789 119.138 119.914 0.022 0.000 2.481 37 V HA -0.218 3.902 4.120 -0.000 0.000 0.263 37 V C 1.603 177.728 176.094 0.051 0.000 1.108 37 V CA 1.552 63.870 62.300 0.030 0.000 1.113 37 V CB -1.040 30.797 31.823 0.024 0.000 0.684 37 V HN 0.459 nan 8.190 nan 0.000 0.467 38 I N 2.240 122.845 120.570 0.059 0.000 2.752 38 I HA 0.417 4.587 4.170 -0.000 0.000 0.286 38 I C 0.554 176.780 176.117 0.181 0.000 1.180 38 I CA 1.235 62.602 61.300 0.112 0.000 1.404 38 I CB -0.726 37.312 38.000 0.064 0.000 1.389 38 I HN 0.595 nan 8.210 nan 0.000 0.549 39 A N 5.179 128.125 122.820 0.211 0.000 2.532 39 A HA 0.988 5.308 4.320 -0.000 0.000 0.290 39 A C -0.143 177.484 177.584 0.072 0.000 1.143 39 A CA -0.099 52.024 52.037 0.143 0.000 0.728 39 A CB 2.072 21.104 19.000 0.052 0.000 1.317 39 A HN 0.769 nan 8.150 nan 0.000 0.414 40 G N -1.128 107.553 108.800 -0.198 0.000 2.608 40 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 40 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 40 G C -1.224 173.477 174.900 -0.333 0.000 1.425 40 G CA -0.219 44.609 45.100 -0.454 0.000 0.787 40 G HN 0.863 nan 8.290 nan 0.000 0.484 41 T N 0.103 114.480 114.554 -0.295 0.000 2.863 41 T HA 0.508 4.858 4.350 -0.000 0.000 0.285 41 T C -0.110 174.482 174.700 -0.181 0.000 1.009 41 T CA -0.374 61.615 62.100 -0.184 0.000 0.989 41 T CB 1.912 70.714 68.868 -0.110 0.000 1.004 41 T HN 0.441 nan 8.240 nan 0.000 0.455 42 V N 3.899 123.735 119.914 -0.129 0.000 2.446 42 V HA 0.063 4.183 4.120 -0.000 0.000 0.276 42 V C 1.126 177.179 176.094 -0.068 0.000 1.030 42 V CA 0.206 62.448 62.300 -0.096 0.000 1.033 42 V CB 0.818 32.602 31.823 -0.066 0.000 0.993 42 V HN 0.852 nan 8.190 nan 0.000 0.477 43 V N 3.202 123.080 119.914 -0.059 0.000 3.125 43 V HA 0.199 4.319 4.120 -0.000 0.000 0.249 43 V C 0.391 176.471 176.094 -0.023 0.000 1.113 43 V CA 1.037 63.314 62.300 -0.038 0.000 1.106 43 V CB 0.158 31.962 31.823 -0.032 0.000 0.768 43 V HN 0.998 nan 8.190 nan 0.000 0.468 44 D N -1.693 118.695 120.400 -0.020 0.000 2.728 44 D HA 0.298 4.937 4.640 -0.000 0.000 0.249 44 D C -1.803 174.493 176.300 -0.006 0.000 1.225 44 D CA -0.427 53.567 54.000 -0.010 0.000 0.748 44 D CB 1.566 42.364 40.800 -0.003 0.000 1.326 44 D HN -0.169 nan 8.370 nan 0.000 0.426 45 I N 2.426 122.995 120.570 -0.000 0.000 2.355 45 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 45 I C 0.279 176.406 176.117 0.016 0.000 0.999 45 I CA -0.367 60.935 61.300 0.004 0.000 1.163 45 I CB 1.014 39.016 38.000 0.004 0.000 1.316 45 I HN 0.347 nan 8.210 nan 0.000 0.454 46 E N 3.439 123.651 120.200 0.020 0.000 2.339 46 E HA 0.365 4.715 4.350 -0.000 0.000 0.262 46 E C -1.039 175.595 176.600 0.058 0.000 0.934 46 E CA -0.944 55.481 56.400 0.042 0.000 0.802 46 E CB 2.103 31.823 29.700 0.033 0.000 1.275 46 E HN 0.484 nan 8.360 nan 0.000 0.427 47 H N 0.679 119.741 119.070 -0.014 0.000 2.580 47 H HA 0.118 4.674 4.556 -0.000 0.000 0.322 47 H C -1.096 174.217 175.328 -0.025 0.000 1.082 47 H CA -0.254 55.782 56.048 -0.019 0.000 1.383 47 H CB 0.767 30.520 29.762 -0.015 0.000 1.450 47 H HN 0.222 nan 8.280 nan 0.000 0.505 48 D N 5.782 125.865 120.400 -0.529 0.000 2.396 48 D HA 0.176 4.816 4.640 -0.000 0.000 0.225 48 D C -1.839 174.096 176.300 -0.609 0.000 1.121 48 D CA -2.615 51.134 54.000 -0.418 0.000 0.853 48 D CB 1.613 42.241 40.800 -0.287 0.000 1.043 48 D HN 0.436 nan 8.370 nan 0.000 0.500 49 P HA -0.086 nan 4.420 nan 0.000 0.219 49 P C 0.702 177.894 177.300 -0.180 0.000 1.146 49 P CA 0.954 63.984 63.100 -0.116 0.000 0.808 49 P CB 0.348 32.113 31.700 0.109 0.000 0.779 50 A N -0.742 121.781 122.820 -0.494 0.000 2.132 50 A HA 0.019 4.339 4.320 -0.000 0.000 0.213 50 A C 1.813 179.178 177.584 -0.365 0.000 1.154 50 A CA 0.743 52.330 52.037 -0.751 0.000 0.753 50 A CB -0.338 17.842 19.000 -1.366 0.000 0.826 50 A HN 0.119 nan 8.150 nan 0.000 0.469 51 R N -1.525 118.799 120.500 -0.294 0.000 2.531 51 R HA 0.242 4.582 4.340 -0.000 0.000 0.316 51 R C 0.221 176.430 176.300 -0.151 0.000 0.955 51 R CA 0.521 56.505 56.100 -0.193 0.000 1.120 51 R CB 0.319 30.509 30.300 -0.183 0.000 1.361 51 R HN 0.237 nan 8.270 nan 0.000 0.534 52 S N 0.395 115.984 115.700 -0.184 0.000 3.419 52 S HA -0.231 4.239 4.470 -0.000 0.000 0.350 52 S C -0.014 174.544 174.600 -0.070 0.000 1.128 52 S CA 0.993 59.153 58.200 -0.067 0.000 0.999 52 S CB -0.982 62.234 63.200 0.026 0.000 0.923 52 S HN 0.649 nan 8.310 nan 0.000 0.522 53 A N 0.638 123.357 122.820 -0.168 0.000 2.479 53 A HA 0.893 5.213 4.320 -0.000 0.000 0.296 53 A C -2.736 174.783 177.584 -0.108 0.000 1.121 53 A CA -1.828 50.155 52.037 -0.090 0.000 0.743 53 A CB 1.341 20.296 19.000 -0.075 0.000 1.323 53 A HN 0.138 nan 8.150 nan 0.000 0.415 54 P HA 0.453 nan 4.420 nan 0.000 0.274 54 P C -0.824 176.449 177.300 -0.044 0.000 1.246 54 P CA -0.120 62.967 63.100 -0.023 0.000 0.795 54 P CB 1.357 33.059 31.700 0.004 0.000 1.006 55 V N 0.163 120.058 119.914 -0.031 0.000 2.969 55 V HA 0.578 4.698 4.120 -0.000 0.000 0.304 55 V C -0.823 175.265 176.094 -0.011 0.000 1.192 55 V CA -0.840 61.441 62.300 -0.030 0.000 0.962 55 V CB 2.158 33.951 31.823 -0.051 0.000 1.045 55 V HN 0.823 nan 8.190 nan 0.000 0.428 56 A N 3.979 126.797 122.820 -0.003 0.000 2.305 56 A HA 0.932 5.252 4.320 -0.000 0.000 0.322 56 A C 0.047 177.634 177.584 0.005 0.000 1.187 56 A CA 0.025 52.061 52.037 -0.002 0.000 0.825 56 A CB 1.358 20.354 19.000 -0.006 0.000 1.164 56 A HN 1.644 nan 8.150 nan 0.000 0.498 57 A N 2.008 124.827 122.820 -0.002 0.000 2.289 57 A HA 0.612 4.932 4.320 -0.000 0.000 0.298 57 A C -0.406 177.163 177.584 -0.026 0.000 1.208 57 A CA -0.298 51.740 52.037 0.003 0.000 0.845 57 A CB 0.250 19.252 19.000 0.004 0.000 1.125 57 A HN 1.037 nan 8.150 nan 0.000 0.517 58 V N 2.622 122.520 119.914 -0.026 0.000 2.735 58 V HA 0.392 4.512 4.120 -0.000 0.000 0.310 58 V C -0.153 175.861 176.094 -0.132 0.000 1.061 58 V CA -0.642 61.567 62.300 -0.151 0.000 0.913 58 V CB 1.990 33.634 31.823 -0.299 0.000 1.005 58 V HN 0.963 nan 8.190 nan 0.000 0.428 59 E N 2.749 122.823 120.200 -0.210 0.000 2.129 59 E HA 0.473 4.823 4.350 -0.000 0.000 0.268 59 E C -1.420 175.067 176.600 -0.188 0.000 0.900 59 E CA -0.342 56.003 56.400 -0.092 0.000 0.755 59 E CB 1.430 31.099 29.700 -0.052 0.000 1.117 59 E HN 0.483 nan 8.360 nan 0.000 0.410 60 F N 1.284 121.238 119.950 0.006 0.000 2.370 60 F HA 0.133 4.660 4.527 -0.000 0.000 0.319 60 F C 1.881 177.683 175.800 0.004 0.000 1.129 60 F CA -0.221 57.783 58.000 0.006 0.000 1.109 60 F CB 0.741 39.745 39.000 0.007 0.000 1.262 60 F HN 0.534 nan 8.300 nan 0.000 0.534 61 E N 0.458 120.774 120.200 0.192 0.000 2.065 61 E HA -0.245 4.105 4.350 -0.000 0.000 0.201 61 E C 0.979 177.636 176.600 0.094 0.000 1.016 61 E CA 1.681 58.145 56.400 0.106 0.000 0.818 61 E CB -0.257 29.498 29.700 0.093 0.000 0.749 61 E HN 0.604 nan 8.360 nan 0.000 0.453 62 D N -0.603 119.863 120.400 0.110 0.000 2.494 62 D HA -0.004 4.636 4.640 -0.000 0.000 0.249 62 D C 1.117 177.459 176.300 0.069 0.000 1.223 62 D CA 0.757 54.799 54.000 0.069 0.000 0.865 62 D CB 0.071 40.898 40.800 0.044 0.000 0.974 62 D HN 0.346 nan 8.370 nan 0.000 0.491 63 G N 0.492 109.341 108.800 0.082 0.000 2.328 63 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 63 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 63 G C 0.070 175.024 174.900 0.089 0.000 1.014 63 G CA 0.189 45.331 45.100 0.070 0.000 0.620 63 G HN 0.484 nan 8.290 nan 0.000 0.530 64 D N 0.893 121.362 120.400 0.114 0.000 2.450 64 D HA 0.356 4.996 4.640 -0.000 0.000 0.247 64 D C 0.694 177.120 176.300 0.210 0.000 1.162 64 D CA 0.470 54.543 54.000 0.121 0.000 0.879 64 D CB 0.945 41.779 40.800 0.056 0.000 1.163 64 D HN 0.390 nan 8.370 nan 0.000 0.472 65 R N 2.733 123.320 120.500 0.145 0.000 2.360 65 R HA 0.408 4.748 4.340 -0.000 0.000 0.318 65 R C -1.040 175.341 176.300 0.135 0.000 0.950 65 R CA -0.483 55.703 56.100 0.143 0.000 0.837 65 R CB 0.707 31.054 30.300 0.078 0.000 1.165 65 R HN 0.359 nan 8.270 nan 0.000 0.458 66 R N 3.417 124.028 120.500 0.186 0.000 2.740 66 R HA 0.466 4.806 4.340 -0.000 0.000 0.273 66 R C -0.796 175.581 176.300 0.128 0.000 0.998 66 R CA -0.974 55.210 56.100 0.141 0.000 0.900 66 R CB 1.813 32.197 30.300 0.139 0.000 1.223 66 R HN 0.358 nan 8.270 nan 0.000 0.466 67 L N 2.243 123.511 121.223 0.076 0.000 2.395 67 L HA 0.469 4.809 4.340 -0.000 0.000 0.269 67 L C -0.205 176.701 176.870 0.059 0.000 1.133 67 L CA -0.272 54.598 54.840 0.051 0.000 0.812 67 L CB 0.791 42.862 42.059 0.019 0.000 1.125 67 L HN 0.456 nan 8.230 nan 0.000 0.452 68 I N 2.914 123.515 120.570 0.050 0.000 2.647 68 I HA 0.159 4.329 4.170 -0.000 0.000 0.295 68 I C -0.550 175.581 176.117 0.023 0.000 1.078 68 I CA -0.987 60.349 61.300 0.059 0.000 1.048 68 I CB 2.391 40.457 38.000 0.110 0.000 1.239 68 I HN 0.316 nan 8.210 nan 0.000 0.421 69 L N 7.014 128.243 121.223 0.009 0.000 2.774 69 L HA 0.190 4.530 4.340 -0.000 0.000 0.279 69 L C 0.227 177.106 176.870 0.015 0.000 1.137 69 L CA 0.197 55.031 54.840 -0.010 0.000 1.021 69 L CB -0.628 41.414 42.059 -0.028 0.000 1.366 69 L HN 0.586 nan 8.230 nan 0.000 0.471 70 A N 8.056 130.877 122.820 0.003 0.000 2.362 70 A HA 0.655 4.974 4.320 -0.000 0.000 0.276 70 A C -2.277 175.312 177.584 0.009 0.000 1.153 70 A CA -1.111 50.931 52.037 0.010 0.000 0.813 70 A CB -0.226 18.775 19.000 0.001 0.000 1.081 70 A HN 0.682 nan 8.150 nan 0.000 0.507 71 P HA 0.235 nan 4.420 nan 0.000 0.278 71 P C -0.129 177.176 177.300 0.009 0.000 1.258 71 P CA -0.614 62.495 63.100 0.016 0.000 0.811 71 P CB 0.588 32.302 31.700 0.024 0.000 1.063 72 E N 0.556 120.760 120.200 0.007 0.000 2.418 72 E HA 0.238 4.588 4.350 -0.000 0.000 0.261 72 E C 0.786 177.387 176.600 0.003 0.000 1.070 72 E CA 0.593 56.995 56.400 0.004 0.000 0.931 72 E CB -0.439 29.263 29.700 0.003 0.000 0.954 72 E HN 0.721 nan 8.360 nan 0.000 0.439 73 G N 2.075 110.876 108.800 0.000 0.000 2.159 73 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.256 73 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.256 73 G C -0.030 174.868 174.900 -0.003 0.000 0.977 73 G CA 0.165 45.264 45.100 -0.001 0.000 0.652 73 G HN 0.460 nan 8.290 nan 0.000 0.531 74 V N 0.384 120.297 119.914 -0.003 0.000 2.567 74 V HA 0.805 4.925 4.120 -0.000 0.000 0.289 74 V C 0.957 177.045 176.094 -0.010 0.000 1.049 74 V CA 0.410 62.705 62.300 -0.007 0.000 0.969 74 V CB 1.564 33.383 31.823 -0.006 0.000 0.995 74 V HN 0.899 nan 8.190 nan 0.000 0.471 75 G N 2.150 110.941 108.800 -0.015 0.000 2.680 75 G HA2 0.581 4.541 3.960 -0.000 0.000 0.290 75 G HA3 0.581 4.541 3.960 -0.000 0.000 0.290 75 G C -1.006 173.881 174.900 -0.022 0.000 1.355 75 G CA -0.750 44.340 45.100 -0.015 0.000 0.903 75 G HN 0.539 nan 8.290 nan 0.000 0.474 76 V N 0.886 120.788 119.914 -0.020 0.000 2.617 76 V HA 0.395 4.515 4.120 -0.000 0.000 0.304 76 V C 1.700 177.778 176.094 -0.026 0.000 1.040 76 V CA 1.891 64.177 62.300 -0.024 0.000 1.149 76 V CB 0.359 32.171 31.823 -0.018 0.000 0.914 76 V HN 2.102 nan 8.190 nan 0.000 0.487 77 G N 3.695 112.474 108.800 -0.034 0.000 2.258 77 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.233 77 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.233 77 G C -0.065 174.812 174.900 -0.039 0.000 1.006 77 G CA 0.056 45.136 45.100 -0.034 0.000 0.620 77 G HN 0.726 nan 8.290 nan 0.000 0.511 78 D N 1.037 121.413 120.400 -0.039 0.000 2.419 78 D HA 0.449 5.089 4.640 -0.000 0.000 0.236 78 D C 0.473 176.738 176.300 -0.058 0.000 1.165 78 D CA 0.593 54.569 54.000 -0.040 0.000 0.882 78 D CB 0.659 41.439 40.800 -0.034 0.000 1.201 78 D HN 0.469 nan 8.370 nan 0.000 0.443 79 E N 1.352 121.521 120.200 -0.051 0.000 2.155 79 E HA 0.352 4.702 4.350 -0.000 0.000 0.264 79 E C -1.184 175.383 176.600 -0.054 0.000 0.886 79 E CA -0.592 55.769 56.400 -0.064 0.000 0.752 79 E CB 0.573 30.245 29.700 -0.046 0.000 1.133 79 E HN 0.329 nan 8.360 nan 0.000 0.414 80 L N 3.319 124.495 121.223 -0.079 0.000 2.331 80 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 80 L C -0.091 176.777 176.870 -0.003 0.000 1.022 80 L CA -0.807 54.009 54.840 -0.039 0.000 0.812 80 L CB 1.711 43.743 42.059 -0.045 0.000 1.257 80 L HN 0.511 nan 8.230 nan 0.000 0.435 81 Q N 1.708 121.532 119.800 0.040 0.000 2.372 81 Q HA 0.656 4.996 4.340 -0.000 0.000 0.273 81 Q C -1.505 174.546 176.000 0.084 0.000 1.078 81 Q CA -0.811 55.035 55.803 0.073 0.000 0.806 81 Q CB 3.400 32.162 28.738 0.041 0.000 1.332 81 Q HN 0.323 nan 8.270 nan 0.000 0.435 82 V N 1.067 121.046 119.914 0.109 0.000 2.483 82 V HA 0.929 5.049 4.120 -0.000 0.000 0.297 82 V C 0.109 176.216 176.094 0.022 0.000 1.027 82 V CA -0.267 62.067 62.300 0.057 0.000 0.855 82 V CB 1.314 33.182 31.823 0.075 0.000 0.995 82 V HN 0.980 nan 8.190 nan 0.000 0.424 83 G N 2.638 111.435 108.800 -0.005 0.000 2.356 83 G HA2 0.263 4.223 3.960 -0.000 0.000 0.300 83 G HA3 0.263 4.223 3.960 -0.000 0.000 0.300 83 G C 0.022 174.918 174.900 -0.007 0.000 1.331 83 G CA -0.029 45.067 45.100 -0.007 0.000 0.905 83 G HN 0.478 nan 8.290 nan 0.000 0.587 84 V N 0.136 120.047 119.914 -0.004 0.000 2.407 84 V HA -0.034 4.086 4.120 -0.000 0.000 0.248 84 V C 1.600 177.697 176.094 0.005 0.000 1.055 84 V CA 2.352 64.652 62.300 0.001 0.000 1.049 84 V CB -0.317 31.507 31.823 0.003 0.000 0.662 84 V HN 0.669 nan 8.190 nan 0.000 0.455 85 D N 0.334 120.737 120.400 0.006 0.000 2.427 85 D HA 0.343 4.983 4.640 -0.000 0.000 0.224 85 D C 0.745 177.049 176.300 0.008 0.000 1.157 85 D CA 0.374 54.378 54.000 0.007 0.000 0.828 85 D CB 0.387 41.191 40.800 0.007 0.000 0.974 85 D HN 0.453 nan 8.370 nan 0.000 0.498 86 A N 0.963 123.788 122.820 0.008 0.000 2.445 86 A HA 0.060 4.380 4.320 -0.000 0.000 0.242 86 A C 0.753 178.341 177.584 0.008 0.000 1.075 86 A CA -0.153 51.891 52.037 0.011 0.000 0.777 86 A CB 0.781 19.788 19.000 0.011 0.000 1.013 86 A HN 0.138 nan 8.150 nan 0.000 0.493 87 E N 0.325 120.529 120.200 0.007 0.000 2.428 87 E HA 0.154 4.504 4.350 -0.000 0.000 0.257 87 E C -0.678 175.924 176.600 0.004 0.000 1.197 87 E CA 0.009 56.412 56.400 0.004 0.000 0.974 87 E CB 0.249 29.951 29.700 0.003 0.000 0.976 87 E HN 0.532 nan 8.360 nan 0.000 0.463 88 I N 2.533 123.104 120.570 0.003 0.000 2.417 88 I HA 0.309 4.479 4.170 -0.000 0.000 0.283 88 I C -0.351 175.768 176.117 0.004 0.000 1.121 88 I CA -0.191 61.111 61.300 0.004 0.000 1.211 88 I CB 0.453 38.454 38.000 0.002 0.000 1.492 88 I HN 0.302 nan 8.210 nan 0.000 0.522 89 A N 6.063 128.886 122.820 0.005 0.000 2.454 89 A HA 0.856 5.176 4.320 -0.000 0.000 0.302 89 A C -2.783 174.805 177.584 0.007 0.000 1.079 89 A CA -1.786 50.254 52.037 0.004 0.000 0.731 89 A CB 1.281 20.282 19.000 0.001 0.000 1.299 89 A HN 0.187 nan 8.150 nan 0.000 0.413 90 P HA 0.296 nan 4.420 nan 0.000 0.265 90 P C 1.066 178.373 177.300 0.011 0.000 1.187 90 P CA 2.124 65.230 63.100 0.011 0.000 0.766 90 P CB 0.629 32.334 31.700 0.008 0.000 0.820 91 G N 1.154 109.965 108.800 0.019 0.000 2.217 91 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.246 91 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.246 91 G C 0.260 175.178 174.900 0.030 0.000 0.990 91 G CA -0.247 44.867 45.100 0.023 0.000 0.627 91 G HN 0.557 nan 8.290 nan 0.000 0.522 92 N N 0.657 119.370 118.700 0.021 0.000 2.509 92 N HA 0.637 5.377 4.740 -0.000 0.000 0.287 92 N C -0.358 175.154 175.510 0.004 0.000 1.121 92 N CA 0.303 53.365 53.050 0.020 0.000 0.977 92 N CB 1.325 39.820 38.487 0.013 0.000 1.167 92 N HN 0.118 nan 8.380 nan 0.000 0.476 93 T N 2.302 116.847 114.554 -0.016 0.000 2.792 93 T HA 0.725 5.075 4.350 -0.000 0.000 0.280 93 T C -0.693 173.948 174.700 -0.099 0.000 0.990 93 T CA -0.631 61.407 62.100 -0.104 0.000 0.960 93 T CB 0.119 68.856 68.868 -0.217 0.000 0.939 93 T HN 0.405 nan 8.240 nan 0.000 0.439 94 L N 1.049 122.212 121.223 -0.101 0.000 2.653 94 L HA 0.707 5.047 4.340 -0.000 0.000 0.257 94 L C -3.015 173.825 176.870 -0.049 0.000 0.969 94 L CA -2.753 52.049 54.840 -0.062 0.000 0.869 94 L CB 1.722 43.768 42.059 -0.022 0.000 1.439 94 L HN 0.264 nan 8.230 nan 0.000 0.414 95 P HA 0.029 nan 4.420 nan 0.000 0.265 95 P C 0.953 178.259 177.300 0.008 0.000 1.187 95 P CA 0.010 63.102 63.100 -0.013 0.000 0.766 95 P CB 1.042 32.739 31.700 -0.005 0.000 0.820 96 L N 2.119 123.340 121.223 -0.002 0.000 2.197 96 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 96 L C 2.530 179.402 176.870 0.004 0.000 1.095 96 L CA 1.954 56.787 54.840 -0.011 0.000 0.764 96 L CB -0.837 41.187 42.059 -0.059 0.000 0.897 96 L HN 0.441 nan 8.230 nan 0.000 0.436 97 A N -0.451 122.383 122.820 0.023 0.000 1.897 97 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 97 A C 2.059 179.812 177.584 0.282 0.000 1.181 97 A CA 1.136 53.263 52.037 0.149 0.000 0.620 97 A CB -0.196 18.845 19.000 0.068 0.000 0.821 97 A HN 0.329 nan 8.150 nan 0.000 0.443 98 E N 0.036 120.315 120.200 0.131 0.000 2.482 98 E HA 0.041 4.391 4.350 -0.000 0.000 0.196 98 E C 0.152 176.797 176.600 0.076 0.000 1.047 98 E CA 0.144 56.593 56.400 0.081 0.000 0.869 98 E CB -0.137 29.586 29.700 0.038 0.000 0.836 98 E HN 0.468 nan 8.360 nan 0.000 0.520 99 I N 3.726 124.374 120.570 0.131 0.000 2.396 99 I HA 0.155 4.325 4.170 -0.000 0.000 0.292 99 I C -2.131 174.042 176.117 0.094 0.000 0.999 99 I CA -2.642 58.719 61.300 0.102 0.000 1.310 99 I CB 0.736 38.798 38.000 0.105 0.000 1.404 99 I HN -0.255 nan 8.210 nan 0.000 0.496 100 P HA 0.153 nan 4.420 nan 0.000 0.276 100 P C -0.465 176.839 177.300 0.006 0.000 1.235 100 P CA -0.368 62.702 63.100 -0.050 0.000 0.772 100 P CB 0.601 32.278 31.700 -0.039 0.000 0.871 101 E N 1.468 121.653 120.200 -0.024 0.000 2.467 101 E HA 0.201 4.551 4.350 -0.000 0.000 0.264 101 E C 1.177 177.796 176.600 0.030 0.000 1.020 101 E CA 0.550 56.987 56.400 0.061 0.000 0.945 101 E CB -0.239 29.495 29.700 0.058 0.000 0.942 101 E HN 0.794 nan 8.360 nan 0.000 0.449 102 G N 0.947 109.771 108.800 0.040 0.000 2.157 102 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 102 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 102 G C 0.042 174.955 174.900 0.021 0.000 0.979 102 G CA 0.090 45.204 45.100 0.023 0.000 0.650 102 G HN 0.358 nan 8.290 nan 0.000 0.529 103 V N 1.124 121.055 119.914 0.029 0.000 2.483 103 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 103 V C -1.863 174.248 176.094 0.028 0.000 1.035 103 V CA -1.890 60.425 62.300 0.026 0.000 0.896 103 V CB 1.910 33.749 31.823 0.027 0.000 0.986 103 V HN 0.069 nan 8.190 nan 0.000 0.447 104 P HA 0.327 nan 4.420 nan 0.000 0.271 104 P C -0.887 176.431 177.300 0.031 0.000 1.220 104 P CA 0.165 63.279 63.100 0.024 0.000 0.768 104 P CB 0.833 32.544 31.700 0.019 0.000 0.848 105 V N 3.018 122.954 119.914 0.037 0.000 3.130 105 V HA 0.667 4.787 4.120 -0.000 0.000 0.310 105 V C 0.037 176.167 176.094 0.059 0.000 1.158 105 V CA -0.477 61.851 62.300 0.047 0.000 1.029 105 V CB 2.243 34.097 31.823 0.052 0.000 1.057 105 V HN 0.848 nan 8.190 nan 0.000 0.436 106 C N 0.416 119.761 119.300 0.074 0.000 3.291 106 C HA 0.810 5.270 4.460 -0.000 0.000 0.316 106 C C 0.057 175.117 174.990 0.118 0.000 1.391 106 C CA -0.953 58.115 59.018 0.084 0.000 1.394 106 C CB 1.155 28.931 27.740 0.061 0.000 1.744 106 C HN 1.137 nan 8.230 nan 0.000 0.461 107 N N 0.013 118.774 118.700 0.101 0.000 2.671 107 N HA -0.148 4.592 4.740 -0.000 0.000 0.261 107 N C -0.604 175.015 175.510 0.182 0.000 1.053 107 N CA 0.777 53.876 53.050 0.082 0.000 0.732 107 N CB -0.919 37.602 38.487 0.056 0.000 0.887 107 N HN 0.859 nan 8.380 nan 0.000 0.546 108 V N 1.412 121.431 119.914 0.175 0.000 2.546 108 V HA 0.202 4.322 4.120 -0.000 0.000 0.284 108 V C 1.043 177.231 176.094 0.156 0.000 1.050 108 V CA -0.572 61.858 62.300 0.217 0.000 0.981 108 V CB 1.388 33.379 31.823 0.280 0.000 0.990 108 V HN 0.286 nan 8.190 nan 0.000 0.474 109 E N 2.106 122.395 120.200 0.148 0.000 2.373 109 E HA 0.120 4.470 4.350 -0.000 0.000 0.267 109 E C 0.764 177.427 176.600 0.105 0.000 1.032 109 E CA -0.054 56.383 56.400 0.061 0.000 0.889 109 E CB 1.106 30.858 29.700 0.087 0.000 0.984 109 E HN 0.668 nan 8.360 nan 0.000 0.425 110 S N 1.610 117.303 115.700 -0.012 0.000 2.406 110 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 110 S C 0.575 175.245 174.600 0.117 0.000 1.030 110 S CA 0.751 59.043 58.200 0.154 0.000 0.958 110 S CB 0.252 63.433 63.200 -0.032 0.000 0.811 110 S HN 0.546 nan 8.310 nan 0.000 0.489 111 S N 1.644 117.372 115.700 0.046 0.000 2.547 111 S HA 0.575 5.045 4.470 -0.000 0.000 0.281 111 S C -3.250 171.367 174.600 0.027 0.000 1.118 111 S CA -1.569 56.654 58.200 0.038 0.000 0.947 111 S CB 1.911 65.125 63.200 0.023 0.000 1.053 111 S HN 0.127 nan 8.310 nan 0.000 0.482 112 P HA 0.111 nan 4.420 nan 0.000 0.259 112 P C 1.158 178.468 177.300 0.018 0.000 1.155 112 P CA 1.919 65.032 63.100 0.023 0.000 0.759 112 P CB -0.136 31.573 31.700 0.014 0.000 0.753 113 G N 3.864 112.680 108.800 0.027 0.000 2.225 113 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 113 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 113 G C 0.600 175.507 174.900 0.012 0.000 0.988 113 G CA 0.494 45.606 45.100 0.021 0.000 0.625 113 G HN 0.585 nan 8.290 nan 0.000 0.527 114 D N 0.235 120.635 120.400 0.001 0.000 2.378 114 D HA 0.343 4.983 4.640 -0.000 0.000 0.222 114 D C 1.936 178.207 176.300 -0.048 0.000 0.980 114 D CA 1.271 55.253 54.000 -0.030 0.000 0.907 114 D CB -0.703 40.065 40.800 -0.054 0.000 0.899 114 D HN 1.731 nan 8.370 nan 0.000 0.527 115 G N -1.104 107.691 108.800 -0.009 0.000 2.136 115 G HA2 0.107 4.067 3.960 -0.000 0.000 0.242 115 G HA3 0.107 4.067 3.960 -0.000 0.000 0.242 115 G C 0.680 175.422 174.900 -0.264 0.000 0.989 115 G CA 0.107 45.166 45.100 -0.068 0.000 0.682 115 G HN 1.408 nan 8.290 nan 0.000 0.522 116 G N -1.490 107.219 108.800 -0.151 0.000 3.055 116 G HA2 0.328 4.288 3.960 -0.000 0.000 0.686 116 G HA3 0.328 4.288 3.960 -0.000 0.000 0.686 116 G C 0.091 174.840 174.900 -0.251 0.000 1.087 116 G CA 0.511 45.482 45.100 -0.214 0.000 0.779 116 G HN 0.796 nan 8.290 nan 0.000 0.599 117 K N 0.836 121.040 120.400 -0.327 0.000 2.585 117 K HA 0.224 4.544 4.320 -0.000 0.000 0.198 117 K C 0.837 177.164 176.600 -0.454 0.000 1.403 117 K CA 0.516 56.492 56.287 -0.519 0.000 1.021 117 K CB 0.310 32.263 32.500 -0.912 0.000 1.558 117 K HN 0.452 nan 8.250 nan 0.000 0.524 118 F N 1.856 121.803 119.950 -0.005 0.000 2.371 118 F HA 0.484 5.011 4.527 -0.000 0.000 0.329 118 F C 0.706 176.507 175.800 0.002 0.000 1.107 118 F CA -0.712 57.287 58.000 -0.001 0.000 1.137 118 F CB 0.751 39.754 39.000 0.005 0.000 1.214 118 F HN 0.148 nan 8.300 nan 0.000 0.536 119 A N 2.358 125.306 122.820 0.213 0.000 1.936 119 A HA -0.202 4.118 4.320 -0.000 0.000 0.254 119 A C 0.700 178.322 177.584 0.063 0.000 1.352 119 A CA 0.641 52.745 52.037 0.111 0.000 0.724 119 A CB -1.085 17.977 19.000 0.104 0.000 1.196 119 A HN 0.918 nan 8.150 nan 0.000 0.283 120 R N 0.196 120.715 120.500 0.032 0.000 2.568 120 R HA 0.422 4.762 4.340 -0.000 0.000 0.254 120 R C 0.873 177.164 176.300 -0.014 0.000 0.925 120 R CA 0.396 56.494 56.100 -0.004 0.000 1.025 120 R CB 0.277 30.555 30.300 -0.036 0.000 1.428 120 R HN 1.289 nan 8.270 nan 0.000 0.573 121 A N 1.702 124.520 122.820 -0.004 0.000 2.313 121 A HA 0.352 4.672 4.320 -0.000 0.000 0.261 121 A C 0.273 177.852 177.584 -0.009 0.000 1.090 121 A CA -0.185 51.845 52.037 -0.012 0.000 0.807 121 A CB 0.393 19.393 19.000 -0.001 0.000 1.055 121 A HN 0.179 nan 8.150 nan 0.000 0.492 122 S N 0.301 115.991 115.700 -0.016 0.000 2.885 122 S HA 0.299 4.769 4.470 -0.000 0.000 0.334 122 S C 1.519 176.116 174.600 -0.005 0.000 1.224 122 S CA 1.165 59.357 58.200 -0.013 0.000 1.080 122 S CB -0.399 62.792 63.200 -0.016 0.000 0.801 122 S HN 2.229 nan 8.310 nan 0.000 0.510 123 G N 1.546 110.345 108.800 -0.003 0.000 2.196 123 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.268 123 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.268 123 G C 0.406 175.310 174.900 0.007 0.000 0.975 123 G CA 0.442 45.542 45.100 0.001 0.000 0.648 123 G HN 1.387 nan 8.290 nan 0.000 0.538 124 V N -1.369 118.551 119.914 0.010 0.000 3.489 124 V HA 0.831 4.951 4.120 -0.000 0.000 0.297 124 V C 0.009 176.117 176.094 0.022 0.000 1.071 124 V CA 0.028 62.338 62.300 0.017 0.000 1.074 124 V CB 1.560 33.396 31.823 0.022 0.000 1.188 124 V HN 1.713 nan 8.190 nan 0.000 0.458 125 N N -0.906 117.809 118.700 0.026 0.000 3.171 125 N HA 0.658 5.398 4.740 -0.000 0.000 0.239 125 N C -1.021 174.506 175.510 0.029 0.000 1.275 125 N CA -0.114 52.954 53.050 0.031 0.000 0.920 125 N CB 1.219 39.720 38.487 0.024 0.000 1.554 125 N HN 1.212 nan 8.380 nan 0.000 0.504 126 A N 0.208 123.049 122.820 0.036 0.000 2.269 126 A HA 0.765 5.085 4.320 -0.000 0.000 0.327 126 A C -0.785 176.811 177.584 0.020 0.000 1.112 126 A CA -0.354 51.698 52.037 0.025 0.000 0.865 126 A CB 1.266 20.288 19.000 0.037 0.000 1.227 126 A HN 0.704 nan 8.150 nan 0.000 0.498 127 Q N 0.382 120.187 119.800 0.009 0.000 2.347 127 Q HA 0.479 4.819 4.340 -0.000 0.000 0.265 127 Q C -1.673 174.334 176.000 0.013 0.000 1.024 127 Q CA -0.415 55.395 55.803 0.012 0.000 0.731 127 Q CB 1.174 29.916 28.738 0.007 0.000 1.245 127 Q HN 0.651 nan 8.270 nan 0.000 0.472 128 L N 5.623 126.863 121.223 0.027 0.000 2.456 128 L HA 0.214 4.554 4.340 -0.000 0.000 0.277 128 L C -0.519 176.380 176.870 0.048 0.000 1.124 128 L CA 0.800 55.662 54.840 0.036 0.000 0.880 128 L CB 0.014 42.113 42.059 0.066 0.000 1.192 128 L HN 0.955 nan 8.230 nan 0.000 0.463 129 L N 2.564 123.808 121.223 0.035 0.000 2.379 129 L HA 0.246 4.586 4.340 -0.000 0.000 0.190 129 L C 0.629 177.538 176.870 0.065 0.000 1.111 129 L CA 0.199 55.062 54.840 0.038 0.000 0.820 129 L CB -0.353 41.715 42.059 0.015 0.000 1.046 129 L HN 0.491 nan 8.230 nan 0.000 0.485 130 T N -1.136 113.447 114.554 0.049 0.000 2.895 130 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 130 T C -0.897 173.842 174.700 0.066 0.000 1.014 130 T CA -0.371 61.769 62.100 0.067 0.000 1.037 130 T CB 2.018 70.903 68.868 0.027 0.000 1.006 130 T HN 0.033 nan 8.240 nan 0.000 0.468 131 H N 0.512 119.581 119.070 -0.001 0.000 2.915 131 H HA 0.790 5.346 4.556 -0.000 0.000 0.298 131 H C -0.219 175.109 175.328 0.000 0.000 1.516 131 H CA -0.188 55.861 56.048 0.000 0.000 1.480 131 H CB 1.310 31.072 29.762 0.000 0.000 1.847 131 H HN 0.652 nan 8.280 nan 0.000 0.806 132 D N -1.597 118.860 120.400 0.095 0.000 3.105 132 D HA -0.005 4.635 4.640 -0.000 0.000 0.297 132 D C -0.049 176.273 176.300 0.037 0.000 1.148 132 D CA -0.463 53.567 54.000 0.050 0.000 0.721 132 D CB 0.618 41.424 40.800 0.011 0.000 1.295 132 D HN 0.578 nan 8.370 nan 0.000 0.457 133 R N 0.032 120.548 120.500 0.027 0.000 2.223 133 R HA 0.218 4.558 4.340 -0.000 0.000 0.198 133 R C 1.332 177.635 176.300 0.005 0.000 0.984 133 R CA 0.493 56.606 56.100 0.021 0.000 1.018 133 R CB 0.304 30.616 30.300 0.020 0.000 0.945 133 R HN 0.286 nan 8.270 nan 0.000 0.479 134 N N -0.316 118.383 118.700 -0.002 0.000 2.564 134 N HA 0.024 4.764 4.740 -0.000 0.000 0.202 134 N C -0.116 175.383 175.510 -0.019 0.000 1.052 134 N CA 0.383 53.429 53.050 -0.007 0.000 0.872 134 N CB 1.013 39.499 38.487 -0.003 0.000 1.303 134 N HN -0.083 nan 8.380 nan 0.000 0.440 135 V N 0.838 120.736 119.914 -0.027 0.000 2.656 135 V HA 0.756 4.876 4.120 -0.000 0.000 0.307 135 V C -1.469 174.579 176.094 -0.076 0.000 1.051 135 V CA -0.770 61.505 62.300 -0.041 0.000 0.893 135 V CB 1.570 33.377 31.823 -0.027 0.000 0.999 135 V HN 0.183 nan 8.190 nan 0.000 0.426 136 A N 6.258 129.019 122.820 -0.099 0.000 2.267 136 A HA 0.731 5.051 4.320 -0.000 0.000 0.315 136 A C -0.696 176.831 177.584 -0.095 0.000 1.297 136 A CA -0.454 51.487 52.037 -0.159 0.000 0.865 136 A CB 1.090 19.968 19.000 -0.203 0.000 1.165 136 A HN 0.955 nan 8.150 nan 0.000 0.513 137 V N 3.944 123.814 119.914 -0.074 0.000 2.408 137 V HA 0.304 4.424 4.120 -0.000 0.000 0.267 137 V C -0.025 176.043 176.094 -0.043 0.000 1.047 137 V CA -0.094 62.176 62.300 -0.049 0.000 0.937 137 V CB 0.952 32.757 31.823 -0.030 0.000 0.999 137 V HN 0.593 nan 8.190 nan 0.000 0.472 138 V N 5.253 125.135 119.914 -0.053 0.000 2.555 138 V HA 0.434 4.554 4.120 -0.000 0.000 0.302 138 V C 0.020 176.075 176.094 -0.064 0.000 1.038 138 V CA -1.050 61.221 62.300 -0.048 0.000 0.887 138 V CB 2.007 33.802 31.823 -0.046 0.000 0.991 138 V HN 0.824 nan 8.190 nan 0.000 0.434 139 K N 5.121 125.494 120.400 -0.045 0.000 2.268 139 K HA 0.532 4.852 4.320 -0.000 0.000 0.276 139 K C -0.653 175.917 176.600 -0.051 0.000 1.080 139 K CA -0.483 55.775 56.287 -0.049 0.000 0.910 139 K CB 0.481 32.964 32.500 -0.028 0.000 1.163 139 K HN 0.602 nan 8.250 nan 0.000 0.465 140 L N 5.977 127.149 121.223 -0.085 0.000 2.464 140 L HA 0.166 4.506 4.340 -0.000 0.000 0.264 140 L C -1.001 175.847 176.870 -0.037 0.000 1.199 140 L CA -1.695 53.098 54.840 -0.078 0.000 0.818 140 L CB 0.364 42.328 42.059 -0.157 0.000 1.102 140 L HN 0.567 nan 8.230 nan 0.000 0.473 141 P HA -0.203 nan 4.420 nan 0.000 0.219 141 P C 1.260 178.559 177.300 -0.002 0.000 1.144 141 P CA 1.508 64.609 63.100 0.002 0.000 0.806 141 P CB 0.060 31.771 31.700 0.018 0.000 0.771 142 S N -1.692 114.002 115.700 -0.011 0.000 2.489 142 S HA 0.185 4.655 4.470 -0.000 0.000 0.228 142 S C 1.753 176.345 174.600 -0.014 0.000 0.995 142 S CA 0.900 59.095 58.200 -0.008 0.000 0.934 142 S CB -1.069 62.124 63.200 -0.012 0.000 0.771 142 S HN 0.329 nan 8.310 nan 0.000 0.522 143 G N 0.851 109.637 108.800 -0.023 0.000 2.195 143 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.224 143 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.224 143 G C -0.135 174.746 174.900 -0.033 0.000 0.990 143 G CA 0.118 45.205 45.100 -0.022 0.000 0.639 143 G HN 0.786 nan 8.290 nan 0.000 0.514 144 E N 0.736 120.907 120.200 -0.048 0.000 2.404 144 E HA 0.435 4.785 4.350 -0.000 0.000 0.261 144 E C 0.453 177.010 176.600 -0.072 0.000 1.074 144 E CA -0.383 55.981 56.400 -0.060 0.000 0.917 144 E CB 0.189 29.842 29.700 -0.079 0.000 0.965 144 E HN 0.134 nan 8.360 nan 0.000 0.433 145 M N 3.743 123.304 119.600 -0.064 0.000 2.061 145 M HA 0.242 4.722 4.480 -0.000 0.000 0.346 145 M C -0.600 175.650 176.300 -0.083 0.000 1.112 145 M CA -0.619 54.643 55.300 -0.063 0.000 1.021 145 M CB 0.562 33.137 32.600 -0.042 0.000 1.530 145 M HN 0.287 nan 8.290 nan 0.000 0.437 146 K N 3.562 123.894 120.400 -0.112 0.000 2.265 146 K HA 0.409 4.729 4.320 -0.000 0.000 0.267 146 K C -0.623 175.921 176.600 -0.094 0.000 0.994 146 K CA -0.258 55.947 56.287 -0.137 0.000 0.860 146 K CB 0.977 33.322 32.500 -0.258 0.000 1.099 146 K HN 0.477 nan 8.250 nan 0.000 0.448 147 R N 4.362 124.822 120.500 -0.067 0.000 2.267 147 R HA 0.400 4.740 4.340 -0.000 0.000 0.319 147 R C -0.436 175.843 176.300 -0.034 0.000 1.067 147 R CA -0.315 55.758 56.100 -0.045 0.000 0.936 147 R CB 0.417 30.698 30.300 -0.032 0.000 1.006 147 R HN 0.450 nan 8.270 nan 0.000 0.452 148 L N 0.933 122.138 121.223 -0.030 0.000 2.350 148 L HA 0.309 4.649 4.340 -0.000 0.000 0.260 148 L C -0.190 176.671 176.870 -0.015 0.000 1.015 148 L CA -1.138 53.699 54.840 -0.005 0.000 0.821 148 L CB 2.100 44.169 42.059 0.017 0.000 1.370 148 L HN 0.527 nan 8.230 nan 0.000 0.416 149 D N 3.254 123.655 120.400 0.002 0.000 2.417 149 D HA 0.038 4.678 4.640 -0.000 0.000 0.250 149 D C -1.623 174.664 176.300 -0.022 0.000 1.166 149 D CA -1.186 52.810 54.000 -0.007 0.000 0.881 149 D CB 1.613 42.417 40.800 0.007 0.000 1.164 149 D HN 0.259 nan 8.370 nan 0.000 0.467 150 P HA -0.161 nan 4.420 nan 0.000 0.229 150 P C 0.941 178.221 177.300 -0.033 0.000 1.150 150 P CA 0.701 63.757 63.100 -0.073 0.000 0.765 150 P CB 0.502 32.149 31.700 -0.090 0.000 0.783 151 Q N -0.413 119.379 119.800 -0.014 0.000 2.378 151 Q HA 0.021 4.361 4.340 -0.000 0.000 0.205 151 Q C 0.381 176.382 176.000 0.002 0.000 0.954 151 Q CA 0.204 56.005 55.803 -0.003 0.000 0.901 151 Q CB -1.127 27.612 28.738 0.001 0.000 0.981 151 Q HN 0.177 nan 8.270 nan 0.000 0.483 152 C N 2.656 121.962 119.300 0.010 0.000 2.638 152 C HA 0.127 4.587 4.460 -0.000 0.000 0.410 152 C C 0.551 175.552 174.990 0.019 0.000 1.404 152 C CA -0.406 58.630 59.018 0.030 0.000 1.651 152 C CB -0.951 26.822 27.740 0.055 0.000 2.495 152 C HN 0.337 nan 8.230 nan 0.000 0.606 153 R N 2.240 122.747 120.500 0.012 0.000 2.582 153 R HA 0.628 4.968 4.340 -0.000 0.000 0.271 153 R C 0.038 176.312 176.300 -0.043 0.000 1.078 153 R CA -0.045 56.019 56.100 -0.059 0.000 1.127 153 R CB 0.676 30.889 30.300 -0.145 0.000 1.038 153 R HN 0.854 nan 8.270 nan 0.000 0.500 154 A N 0.881 123.633 122.820 -0.113 0.000 2.602 154 A HA 0.534 4.854 4.320 -0.000 0.000 0.290 154 A C -1.044 176.505 177.584 -0.059 0.000 1.114 154 A CA -0.670 51.362 52.037 -0.008 0.000 0.683 154 A CB 2.126 21.157 19.000 0.051 0.000 1.281 154 A HN 0.529 nan 8.150 nan 0.000 0.416 155 T N 1.543 116.131 114.554 0.058 0.000 2.797 155 T HA 0.515 4.865 4.350 -0.000 0.000 0.279 155 T C 0.093 174.821 174.700 0.048 0.000 0.991 155 T CA -0.053 62.079 62.100 0.053 0.000 0.979 155 T CB 0.429 69.376 68.868 0.131 0.000 0.943 155 T HN 0.439 nan 8.240 nan 0.000 0.444 156 I N 3.002 123.590 120.570 0.030 0.000 2.692 156 I HA 0.455 4.625 4.170 -0.000 0.000 0.284 156 I C 1.207 177.342 176.117 0.029 0.000 1.159 156 I CA 0.670 61.987 61.300 0.028 0.000 1.423 156 I CB 0.106 38.118 38.000 0.019 0.000 1.380 156 I HN 0.927 nan 8.210 nan 0.000 0.580 157 G N 4.220 113.037 108.800 0.027 0.000 2.525 157 G HA2 0.022 3.982 3.960 -0.000 0.000 0.685 157 G HA3 0.022 3.982 3.960 -0.000 0.000 0.685 157 G C -0.844 174.071 174.900 0.026 0.000 1.290 157 G CA -0.544 44.571 45.100 0.023 0.000 0.915 157 G HN 0.886 nan 8.290 nan 0.000 0.548 158 V N -1.791 118.135 119.914 0.020 0.000 2.612 158 V HA 0.819 4.939 4.120 -0.000 0.000 0.301 158 V C 1.111 177.216 176.094 0.017 0.000 1.046 158 V CA -0.863 61.449 62.300 0.020 0.000 0.946 158 V CB 1.500 33.331 31.823 0.014 0.000 1.003 158 V HN 1.431 nan 8.190 nan 0.000 0.459 159 V N 3.801 123.725 119.914 0.017 0.000 2.694 159 V HA 0.315 4.435 4.120 -0.000 0.000 0.306 159 V C 1.537 177.633 176.094 0.003 0.000 1.054 159 V CA 1.024 63.330 62.300 0.010 0.000 1.161 159 V CB 0.184 32.010 31.823 0.005 0.000 0.916 159 V HN 1.299 nan 8.190 nan 0.000 0.490 160 G N 2.894 111.694 108.800 -0.000 0.000 2.712 160 G HA2 0.425 4.385 3.960 -0.000 0.000 0.258 160 G HA3 0.425 4.385 3.960 -0.000 0.000 0.258 160 G C 1.076 175.972 174.900 -0.007 0.000 1.241 160 G CA 0.148 45.246 45.100 -0.003 0.000 0.923 160 G HN 1.965 nan 8.290 nan 0.000 0.548 161 G N -1.927 106.870 108.800 -0.006 0.000 2.148 161 G HA2 0.109 4.069 3.960 -0.000 0.000 0.254 161 G HA3 0.109 4.069 3.960 -0.000 0.000 0.254 161 G C 0.920 175.814 174.900 -0.010 0.000 0.981 161 G CA 0.635 45.730 45.100 -0.007 0.000 0.670 161 G HN 1.764 nan 8.290 nan 0.000 0.528 162 G N -1.083 107.712 108.800 -0.008 0.000 2.562 162 G HA2 0.469 4.429 3.960 -0.000 0.000 0.233 162 G HA3 0.469 4.429 3.960 -0.000 0.000 0.233 162 G C 1.569 176.461 174.900 -0.014 0.000 1.266 162 G CA 1.560 46.655 45.100 -0.008 0.000 0.852 162 G HN 1.961 nan 8.290 nan 0.000 0.581 163 G N 0.834 109.624 108.800 -0.016 0.000 2.179 163 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 163 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 163 G C 1.357 176.235 174.900 -0.037 0.000 0.977 163 G CA 1.010 46.096 45.100 -0.023 0.000 0.641 163 G HN 0.920 nan 8.290 nan 0.000 0.533 164 R N 0.034 120.510 120.500 -0.039 0.000 2.103 164 R HA -0.103 4.237 4.340 -0.000 0.000 0.242 164 R C 2.411 178.655 176.300 -0.093 0.000 1.142 164 R CA 2.265 58.329 56.100 -0.061 0.000 0.960 164 R CB -0.617 29.654 30.300 -0.047 0.000 0.858 164 R HN 0.354 nan 8.270 nan 0.000 0.439 165 T N 1.115 115.629 114.554 -0.066 0.000 3.025 165 T HA -0.083 4.267 4.350 -0.000 0.000 0.270 165 T C 0.724 175.382 174.700 -0.070 0.000 1.126 165 T CA 1.253 63.313 62.100 -0.066 0.000 1.105 165 T CB -0.224 68.632 68.868 -0.020 0.000 0.884 165 T HN 0.350 nan 8.240 nan 0.000 0.522 166 D N 0.957 121.320 120.400 -0.063 0.000 2.219 166 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 166 D C 1.021 177.282 176.300 -0.065 0.000 0.970 166 D CA 0.957 54.926 54.000 -0.051 0.000 0.851 166 D CB 0.078 40.855 40.800 -0.038 0.000 0.943 166 D HN 0.364 nan 8.370 nan 0.000 0.488 167 K N 1.917 122.253 120.400 -0.107 0.000 2.240 167 K HA 0.219 4.539 4.320 -0.000 0.000 0.271 167 K C -2.396 174.099 176.600 -0.175 0.000 1.018 167 K CA -1.659 54.556 56.287 -0.119 0.000 0.874 167 K CB 1.501 33.925 32.500 -0.126 0.000 1.098 167 K HN -0.127 nan 8.250 nan 0.000 0.458 168 P HA -0.025 nan 4.420 nan 0.000 0.269 168 P C 0.127 177.386 177.300 -0.068 0.000 1.215 168 P CA -0.025 63.045 63.100 -0.049 0.000 0.780 168 P CB 0.464 32.181 31.700 0.027 0.000 0.898 169 F N 0.875 120.835 119.950 0.017 0.000 2.293 169 F HA -0.177 4.349 4.527 -0.000 0.000 0.300 169 F C 2.215 178.031 175.800 0.027 0.000 1.086 169 F CA 1.121 59.131 58.000 0.015 0.000 1.375 169 F CB -0.292 38.711 39.000 0.005 0.000 1.045 169 F HN 0.088 nan 8.300 nan 0.000 0.516 170 V N -1.858 118.182 119.914 0.210 0.000 0.473 170 V HA -0.412 3.708 4.120 -0.000 0.000 0.092 170 V C 0.188 176.362 176.094 0.133 0.000 2.433 170 V CA 2.176 64.556 62.300 0.133 0.000 3.661 170 V CB -1.489 30.390 31.823 0.093 0.000 0.941 170 V HN 0.450 nan 8.190 nan 0.000 0.987 171 K N -0.109 120.383 120.400 0.153 0.000 2.426 171 K HA 0.915 5.235 4.320 -0.000 0.000 0.251 171 K C 0.707 177.385 176.600 0.129 0.000 0.941 171 K CA -0.182 56.180 56.287 0.125 0.000 0.808 171 K CB 2.548 35.108 32.500 0.100 0.000 1.265 171 K HN 0.400 nan 8.250 nan 0.000 0.432 172 A N 2.341 125.242 122.820 0.136 0.000 1.903 172 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 172 A C 2.094 179.760 177.584 0.135 0.000 1.191 172 A CA 2.468 54.630 52.037 0.208 0.000 0.638 172 A CB -1.689 17.461 19.000 0.250 0.000 0.823 172 A HN 1.015 nan 8.150 nan 0.000 0.451 173 G N 0.057 108.907 108.800 0.084 0.000 2.574 173 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.220 173 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.220 173 G C 1.406 176.313 174.900 0.012 0.000 1.173 173 G CA 1.450 46.550 45.100 0.000 0.000 0.772 173 G HN 0.572 nan 8.290 nan 0.000 0.585 174 N N 0.581 119.359 118.700 0.130 0.000 2.069 174 N HA -0.080 4.660 4.740 -0.000 0.000 0.191 174 N C 2.132 177.666 175.510 0.040 0.000 1.031 174 N CA 0.977 54.161 53.050 0.223 0.000 0.852 174 N CB -0.316 38.365 38.487 0.323 0.000 1.018 174 N HN 0.125 nan 8.380 nan 0.000 0.423 175 K N 0.667 120.888 120.400 -0.299 0.000 2.074 175 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 175 K C 1.942 177.987 176.600 -0.924 0.000 1.048 175 K CA 1.180 56.912 56.287 -0.926 0.000 0.926 175 K CB -0.717 31.150 32.500 -1.056 0.000 0.713 175 K HN 0.425 nan 8.250 nan 0.000 0.444 176 H N 0.336 118.866 119.070 -0.901 0.000 2.252 176 H HA -0.186 4.370 4.556 -0.000 0.000 0.292 176 H C 2.086 177.141 175.328 -0.454 0.000 1.082 176 H CA 2.492 58.118 56.048 -0.703 0.000 1.229 176 H CB -0.129 29.375 29.762 -0.429 0.000 1.353 176 H HN 0.331 nan 8.280 nan 0.000 0.488 177 H N 0.225 119.271 119.070 -0.041 0.000 2.352 177 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 177 H C 2.406 177.672 175.328 -0.103 0.000 1.097 177 H CA 1.607 57.645 56.048 -0.016 0.000 1.311 177 H CB -0.312 29.499 29.762 0.081 0.000 1.377 177 H HN 0.441 nan 8.280 nan 0.000 0.504 178 K N 0.168 120.558 120.400 -0.015 0.000 2.002 178 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 178 K C 2.166 178.686 176.600 -0.133 0.000 1.048 178 K CA 1.198 57.474 56.287 -0.018 0.000 0.930 178 K CB 0.005 32.530 32.500 0.042 0.000 0.714 178 K HN -0.025 nan 8.250 nan 0.000 0.438 179 M N 1.697 121.099 119.600 -0.330 0.000 2.144 179 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 179 M C 1.890 178.069 176.300 -0.202 0.000 1.067 179 M CA 1.613 56.719 55.300 -0.324 0.000 1.095 179 M CB -0.288 31.978 32.600 -0.557 0.000 1.365 179 M HN 0.077 nan 8.290 nan 0.000 0.406 180 K N -0.759 119.498 120.400 -0.238 0.000 2.360 180 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 180 K C 1.151 177.721 176.600 -0.050 0.000 1.046 180 K CA 1.210 57.405 56.287 -0.155 0.000 0.945 180 K CB -0.027 32.373 32.500 -0.168 0.000 0.750 180 K HN 0.340 nan 8.250 nan 0.000 0.464 181 A N 0.842 123.656 122.820 -0.010 0.000 2.379 181 A HA 0.157 4.477 4.320 -0.000 0.000 0.236 181 A C -0.040 177.622 177.584 0.129 0.000 1.272 181 A CA -0.239 51.843 52.037 0.075 0.000 0.886 181 A CB 0.115 19.180 19.000 0.109 0.000 0.962 181 A HN 0.030 nan 8.150 nan 0.000 0.504 182 R N -1.751 118.786 120.500 0.062 0.000 2.888 182 R HA 0.483 4.823 4.340 -0.000 0.000 0.264 182 R C 0.066 176.405 176.300 0.066 0.000 1.045 182 R CA -0.331 55.825 56.100 0.093 0.000 0.962 182 R CB 0.875 31.201 30.300 0.043 0.000 1.210 182 R HN 0.108 nan 8.270 nan 0.000 0.479 183 G N 0.754 109.609 108.800 0.091 0.000 3.209 183 G HA2 0.344 4.304 3.960 -0.000 0.000 0.274 183 G HA3 0.344 4.304 3.960 -0.000 0.000 0.274 183 G C -0.681 174.274 174.900 0.091 0.000 0.850 183 G CA 0.204 45.353 45.100 0.082 0.000 1.907 183 G HN 0.282 nan 8.290 nan 0.000 0.591 184 T N 0.210 114.801 114.554 0.063 0.000 2.956 184 T HA 0.368 4.718 4.350 -0.000 0.000 0.312 184 T C -0.743 173.990 174.700 0.054 0.000 1.151 184 T CA -0.813 61.341 62.100 0.090 0.000 1.024 184 T CB 2.361 71.276 68.868 0.079 0.000 1.140 184 T HN 0.344 nan 8.240 nan 0.000 0.473 185 K N 1.743 122.194 120.400 0.085 0.000 2.248 185 K HA 0.566 4.886 4.320 -0.000 0.000 0.281 185 K C -1.655 175.036 176.600 0.151 0.000 1.054 185 K CA -0.567 55.724 56.287 0.006 0.000 0.903 185 K CB 0.559 33.049 32.500 -0.017 0.000 1.077 185 K HN 0.661 nan 8.250 nan 0.000 0.474 186 W N 6.763 128.010 121.300 -0.088 0.000 3.217 186 W HA 0.453 5.113 4.660 -0.000 0.000 0.323 186 W C -2.283 174.196 176.519 -0.068 0.000 1.216 186 W CA -1.452 55.850 57.345 -0.071 0.000 1.194 186 W CB 1.135 30.538 29.460 -0.095 0.000 1.397 186 W HN 0.626 nan 8.180 nan 0.000 0.537 187 P HA 0.277 nan 4.420 nan 0.000 0.293 187 P C -1.137 175.812 177.300 -0.585 0.000 1.298 187 P CA -0.106 62.137 63.100 -1.429 0.000 0.757 187 P CB 0.798 31.574 31.700 -1.540 0.000 1.262 188 N N -0.712 117.695 118.700 -0.488 0.000 2.392 188 N HA 0.302 5.042 4.740 -0.000 0.000 0.283 188 N C -0.716 174.692 175.510 -0.170 0.000 1.003 188 N CA -0.433 52.494 53.050 -0.205 0.000 0.892 188 N CB 1.964 40.401 38.487 -0.085 0.000 1.193 188 N HN 0.099 nan 8.380 nan 0.000 0.487 189 V N 2.666 122.506 119.914 -0.124 0.000 2.481 189 V HA 0.320 4.440 4.120 -0.000 0.000 0.286 189 V C 0.684 176.719 176.094 -0.098 0.000 1.042 189 V CA -0.732 61.505 62.300 -0.106 0.000 0.928 189 V CB 1.103 32.873 31.823 -0.088 0.000 0.986 189 V HN 0.483 nan 8.190 nan 0.000 0.462 190 R N 2.943 123.393 120.500 -0.083 0.000 2.389 190 R HA 0.294 4.634 4.340 -0.000 0.000 0.295 190 R C 1.593 177.814 176.300 -0.131 0.000 1.075 190 R CA 0.452 56.505 56.100 -0.079 0.000 1.005 190 R CB 0.539 30.820 30.300 -0.032 0.000 0.987 190 R HN 0.947 nan 8.270 nan 0.000 0.452 191 G N 1.661 110.303 108.800 -0.263 0.000 2.505 191 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 191 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 191 G C 1.047 175.888 174.900 -0.098 0.000 1.145 191 G CA 0.640 45.419 45.100 -0.536 0.000 0.761 191 G HN 0.432 nan 8.290 nan 0.000 0.571 192 V N 0.965 120.910 119.914 0.051 0.000 3.444 192 V HA 0.197 4.317 4.120 -0.000 0.000 0.271 192 V C 2.509 178.624 176.094 0.035 0.000 1.188 192 V CA 1.282 63.631 62.300 0.080 0.000 1.168 192 V CB -0.070 31.786 31.823 0.055 0.000 0.810 192 V HN 0.500 nan 8.190 nan 0.000 0.500 193 A N -1.200 121.621 122.820 0.001 0.000 2.348 193 A HA 0.445 4.765 4.320 -0.000 0.000 0.224 193 A C 1.029 178.611 177.584 -0.003 0.000 1.227 193 A CA -0.012 52.023 52.037 -0.004 0.000 0.885 193 A CB 0.051 19.038 19.000 -0.022 0.000 0.933 193 A HN 0.449 nan 8.150 nan 0.000 0.506 194 M N -0.381 119.220 119.600 0.003 0.000 2.513 194 M HA 0.334 4.814 4.480 -0.000 0.000 0.250 194 M C -0.446 175.877 176.300 0.040 0.000 1.145 194 M CA -0.752 54.558 55.300 0.017 0.000 0.948 194 M CB 0.211 32.823 32.600 0.021 0.000 1.405 194 M HN 0.042 nan 8.290 nan 0.000 0.546 195 N N -0.051 118.674 118.700 0.042 0.000 2.492 195 N HA 0.347 5.087 4.740 -0.000 0.000 0.289 195 N C 0.479 176.022 175.510 0.055 0.000 1.133 195 N CA -0.010 53.064 53.050 0.041 0.000 0.961 195 N CB 1.593 40.097 38.487 0.029 0.000 1.186 195 N HN 0.754 nan 8.380 nan 0.000 0.493 196 A N 1.520 124.367 122.820 0.046 0.000 1.881 196 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 196 A C 2.109 179.714 177.584 0.036 0.000 1.215 196 A CA 2.253 54.316 52.037 0.044 0.000 0.648 196 A CB -1.077 17.940 19.000 0.027 0.000 0.832 196 A HN 0.515 nan 8.150 nan 0.000 0.455 197 V N 0.324 120.253 119.914 0.025 0.000 2.439 197 V HA -0.272 3.848 4.120 -0.000 0.000 0.253 197 V C 1.568 177.674 176.094 0.020 0.000 1.074 197 V CA 2.892 65.201 62.300 0.016 0.000 1.076 197 V CB -0.624 31.207 31.823 0.013 0.000 0.664 197 V HN 0.614 nan 8.190 nan 0.000 0.461 198 D N -2.066 118.359 120.400 0.043 0.000 2.354 198 D HA 0.159 4.799 4.640 -0.000 0.000 0.209 198 D C 0.415 176.783 176.300 0.113 0.000 1.015 198 D CA 0.529 54.565 54.000 0.060 0.000 0.867 198 D CB 0.285 41.122 40.800 0.061 0.000 0.933 198 D HN 0.739 nan 8.370 nan 0.000 0.520 199 H N -1.432 117.626 119.070 -0.021 0.000 3.140 199 H HA 0.109 4.665 4.556 -0.000 0.000 0.336 199 H C -2.145 173.165 175.328 -0.029 0.000 1.142 199 H CA -0.862 55.157 56.048 -0.048 0.000 1.308 199 H CB 1.989 31.724 29.762 -0.045 0.000 1.970 199 H HN -0.325 nan 8.280 nan 0.000 0.521 200 P HA -0.181 nan 4.420 nan 0.000 0.219 200 P C 0.821 178.260 177.300 0.231 0.000 1.144 200 P CA 1.479 64.478 63.100 -0.168 0.000 0.806 200 P CB 0.085 31.574 31.700 -0.351 0.000 0.771 201 F N -0.514 119.592 119.950 0.260 0.000 2.765 201 F HA 0.222 4.749 4.527 -0.000 0.000 0.302 201 F C 1.854 177.710 175.800 0.093 0.000 1.111 201 F CA -0.712 57.404 58.000 0.193 0.000 1.359 201 F CB 0.204 39.349 39.000 0.242 0.000 1.097 201 F HN -0.089 nan 8.300 nan 0.000 0.577 202 G N 0.488 109.465 108.800 0.295 0.000 2.606 202 G HA2 0.429 4.389 3.960 -0.000 0.000 0.252 202 G HA3 0.429 4.389 3.960 -0.000 0.000 0.252 202 G C 0.258 175.203 174.900 0.075 0.000 1.206 202 G CA 0.451 45.641 45.100 0.150 0.000 0.861 202 G HN 0.459 nan 8.290 nan 0.000 0.561 203 G N -1.509 107.322 108.800 0.051 0.000 2.728 203 G HA2 0.564 4.524 3.960 -0.000 0.000 0.294 203 G HA3 0.564 4.524 3.960 -0.000 0.000 0.294 203 G C 0.447 175.364 174.900 0.029 0.000 1.342 203 G CA 0.370 45.490 45.100 0.033 0.000 0.866 203 G HN 2.941 nan 8.290 nan 0.000 0.534 204 G N -2.310 106.514 108.800 0.041 0.000 2.675 204 G HA2 0.474 4.434 3.960 -0.000 0.000 0.686 204 G HA3 0.474 4.434 3.960 -0.000 0.000 0.686 204 G C 1.219 176.171 174.900 0.086 0.000 1.215 204 G CA 0.766 45.916 45.100 0.084 0.000 0.777 204 G HN 2.386 nan 8.290 nan 0.000 0.638 205 G N 0.055 108.910 108.800 0.091 0.000 2.572 205 G HA2 0.377 4.337 3.960 -0.000 0.000 0.216 205 G HA3 0.377 4.337 3.960 -0.000 0.000 0.216 205 G C 0.836 175.765 174.900 0.049 0.000 1.133 205 G CA 1.565 46.698 45.100 0.054 0.000 0.791 205 G HN 1.165 nan 8.290 nan 0.000 0.538 206 R N -1.076 119.474 120.500 0.083 0.000 2.885 206 R HA 0.536 4.876 4.340 -0.000 0.000 0.260 206 R C -1.266 175.128 176.300 0.156 0.000 1.107 206 R CA -0.894 55.243 56.100 0.062 0.000 0.978 206 R CB 0.884 31.171 30.300 -0.022 0.000 1.227 206 R HN -0.012 nan 8.270 nan 0.000 0.473 207 Q N 0.973 120.840 119.800 0.111 0.000 2.322 207 Q HA 0.278 4.618 4.340 -0.000 0.000 0.256 207 Q C -1.258 174.859 176.000 0.195 0.000 0.960 207 Q CA -0.291 55.590 55.803 0.129 0.000 0.934 207 Q CB 0.982 29.755 28.738 0.059 0.000 1.200 207 Q HN 0.774 nan 8.270 nan 0.000 0.435 208 H N 0.033 119.076 119.070 -0.044 0.000 3.114 208 H HA 0.337 4.893 4.556 -0.000 0.000 0.325 208 H C -3.032 172.210 175.328 -0.144 0.000 1.206 208 H CA -1.954 54.040 56.048 -0.091 0.000 1.316 208 H CB 0.657 30.373 29.762 -0.075 0.000 1.981 208 H HN 0.314 nan 8.280 nan 0.000 0.527 209 P HA 0.018 nan 4.420 nan 0.000 0.268 209 P C 0.801 177.803 177.300 -0.497 0.000 1.208 209 P CA 0.564 63.262 63.100 -0.670 0.000 0.777 209 P CB 1.278 32.277 31.700 -1.168 0.000 0.875 210 G N 2.924 111.524 108.800 -0.333 0.000 2.404 210 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.214 210 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.214 210 G C 0.605 175.433 174.900 -0.119 0.000 1.189 210 G CA 0.621 45.594 45.100 -0.212 0.000 0.789 210 G HN 0.492 nan 8.290 nan 0.000 0.533 211 K N 0.074 120.435 120.400 -0.066 0.000 2.400 211 K HA 0.412 4.732 4.320 -0.000 0.000 0.249 211 K C -2.522 174.051 176.600 -0.046 0.000 1.069 211 K CA -1.730 54.545 56.287 -0.020 0.000 0.965 211 K CB 0.696 33.218 32.500 0.038 0.000 1.365 211 K HN -0.033 nan 8.250 nan 0.000 0.539 212 P HA 0.119 nan 4.420 nan 0.000 0.278 212 P C -0.609 176.723 177.300 0.053 0.000 1.238 212 P CA -0.175 62.925 63.100 -0.001 0.000 0.794 212 P CB 0.956 32.666 31.700 0.016 0.000 0.955 213 K N 0.285 120.714 120.400 0.048 0.000 2.283 213 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 213 K C 0.656 177.365 176.600 0.181 0.000 1.048 213 K CA 0.735 57.132 56.287 0.182 0.000 0.948 213 K CB -0.090 32.484 32.500 0.122 0.000 0.742 213 K HN 0.388 nan 8.250 nan 0.000 0.458 214 S N 1.412 117.173 115.700 0.102 0.000 2.505 214 S HA 0.205 4.675 4.470 -0.000 0.000 0.276 214 S C -0.276 174.366 174.600 0.070 0.000 1.274 214 S CA -0.502 57.744 58.200 0.076 0.000 1.053 214 S CB 0.578 63.809 63.200 0.050 0.000 0.919 214 S HN 0.106 nan 8.310 nan 0.000 0.490 215 I N 2.729 123.333 120.570 0.058 0.000 2.530 215 I HA 0.412 4.582 4.170 -0.000 0.000 0.297 215 I C 0.253 176.382 176.117 0.021 0.000 1.011 215 I CA -0.259 61.064 61.300 0.037 0.000 1.107 215 I CB 1.933 39.948 38.000 0.024 0.000 1.285 215 I HN 0.576 nan 8.210 nan 0.000 0.436 216 S N 5.795 121.503 115.700 0.013 0.000 2.560 216 S HA 0.122 4.592 4.470 -0.000 0.000 0.284 216 S C 1.456 176.058 174.600 0.002 0.000 1.327 216 S CA -0.036 58.169 58.200 0.008 0.000 1.055 216 S CB 0.529 63.732 63.200 0.004 0.000 0.868 216 S HN 0.710 nan 8.310 nan 0.000 0.506 217 R N 2.738 123.240 120.500 0.003 0.000 2.105 217 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 217 R C 1.348 177.645 176.300 -0.005 0.000 1.135 217 R CA 1.605 57.705 56.100 -0.000 0.000 0.967 217 R CB -0.948 29.353 30.300 0.002 0.000 0.861 217 R HN 0.713 nan 8.270 nan 0.000 0.442 218 N N 0.719 119.416 118.700 -0.005 0.000 2.512 218 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 218 N C 0.388 175.890 175.510 -0.013 0.000 1.073 218 N CA 0.508 53.553 53.050 -0.008 0.000 0.911 218 N CB -0.196 38.287 38.487 -0.006 0.000 0.964 218 N HN 0.127 nan 8.380 nan 0.000 0.447 219 A N 2.854 125.665 122.820 -0.015 0.000 2.561 219 A HA 0.125 4.445 4.320 -0.000 0.000 0.234 219 A C -1.811 175.755 177.584 -0.030 0.000 1.055 219 A CA -0.571 51.452 52.037 -0.023 0.000 0.756 219 A CB -0.240 18.744 19.000 -0.027 0.000 0.986 219 A HN 0.081 nan 8.150 nan 0.000 0.505 220 P HA 0.305 nan 4.420 nan 0.000 0.276 220 P C -2.791 174.478 177.300 -0.051 0.000 1.244 220 P CA -1.620 61.457 63.100 -0.038 0.000 0.801 220 P CB 0.356 32.035 31.700 -0.036 0.000 1.006 221 P HA 0.053 nan 4.420 nan 0.000 0.269 221 P C 0.826 178.082 177.300 -0.074 0.000 1.209 221 P CA 0.882 63.945 63.100 -0.062 0.000 0.776 221 P CB 0.226 31.893 31.700 -0.055 0.000 0.876 222 G N 2.597 111.340 108.800 -0.095 0.000 2.284 222 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 222 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 222 G C 1.156 175.964 174.900 -0.153 0.000 1.009 222 G CA 0.297 45.331 45.100 -0.111 0.000 0.625 222 G HN 0.635 nan 8.290 nan 0.000 0.501 223 R N 0.816 121.236 120.500 -0.134 0.000 2.369 223 R HA 0.259 4.599 4.340 -0.000 0.000 0.210 223 R C 0.953 177.160 176.300 -0.155 0.000 0.881 223 R CA 0.423 56.433 56.100 -0.151 0.000 1.031 223 R CB 0.122 30.366 30.300 -0.094 0.000 1.184 223 R HN 0.197 nan 8.270 nan 0.000 0.581 224 K N 2.298 122.627 120.400 -0.118 0.000 2.315 224 K HA 0.151 4.471 4.320 -0.000 0.000 0.291 224 K C -0.841 175.687 176.600 -0.121 0.000 1.074 224 K CA -0.126 56.105 56.287 -0.093 0.000 0.936 224 K CB 0.567 33.032 32.500 -0.058 0.000 1.049 224 K HN 0.086 nan 8.250 nan 0.000 0.471 225 V N 0.113 119.939 119.914 -0.146 0.000 3.258 225 V HA 0.823 4.943 4.120 -0.000 0.000 0.299 225 V C 0.179 176.203 176.094 -0.117 0.000 1.376 225 V CA -0.120 62.076 62.300 -0.174 0.000 1.063 225 V CB 0.886 32.486 31.823 -0.372 0.000 1.103 225 V HN 0.919 nan 8.190 nan 0.000 0.451 226 G N 1.071 109.845 108.800 -0.045 0.000 2.520 226 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.248 226 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.248 226 G C -0.811 174.161 174.900 0.122 0.000 1.161 226 G CA 0.415 45.614 45.100 0.164 0.000 0.946 226 G HN 1.254 nan 8.290 nan 0.000 0.565 227 D N 1.645 122.125 120.400 0.133 0.000 2.396 227 D HA 0.489 5.129 4.640 -0.000 0.000 0.225 227 D C 0.583 176.920 176.300 0.061 0.000 1.121 227 D CA -0.039 54.012 54.000 0.086 0.000 0.853 227 D CB 0.630 41.480 40.800 0.082 0.000 1.043 227 D HN 0.516 nan 8.370 nan 0.000 0.500 228 I N 1.496 122.091 120.570 0.042 0.000 2.452 228 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 228 I C 1.158 177.290 176.117 0.025 0.000 1.079 228 I CA -0.428 60.888 61.300 0.027 0.000 1.387 228 I CB 0.636 38.646 38.000 0.017 0.000 1.404 228 I HN 0.434 nan 8.210 nan 0.000 0.522 229 A N 4.641 127.474 122.820 0.022 0.000 2.624 229 A HA -0.201 4.119 4.320 -0.000 0.000 0.302 229 A C 0.873 178.469 177.584 0.021 0.000 1.504 229 A CA 0.814 52.862 52.037 0.019 0.000 0.804 229 A CB -2.055 16.953 19.000 0.013 0.000 1.020 229 A HN 0.930 nan 8.150 nan 0.000 0.444 230 S N -0.926 114.790 115.700 0.027 0.000 2.546 230 S HA 0.299 4.769 4.470 -0.000 0.000 0.290 230 S C 0.841 175.454 174.600 0.022 0.000 1.290 230 S CA 0.324 58.540 58.200 0.027 0.000 1.069 230 S CB 0.961 64.181 63.200 0.033 0.000 0.846 230 S HN 0.527 nan 8.310 nan 0.000 0.495 231 K N 2.225 122.636 120.400 0.019 0.000 2.365 231 K HA 0.068 4.388 4.320 -0.000 0.000 0.197 231 K C 0.823 177.432 176.600 0.015 0.000 1.042 231 K CA 0.540 56.836 56.287 0.015 0.000 0.987 231 K CB -0.085 32.423 32.500 0.013 0.000 0.779 231 K HN 0.890 nan 8.250 nan 0.000 0.484 232 R N -1.280 119.231 120.500 0.018 0.000 2.832 232 R HA 0.242 4.582 4.340 -0.000 0.000 0.283 232 R C -1.259 175.054 176.300 0.021 0.000 0.998 232 R CA -0.900 55.211 56.100 0.018 0.000 0.843 232 R CB 0.645 30.954 30.300 0.015 0.000 1.332 232 R HN -0.016 nan 8.270 nan 0.000 0.490 233 T N -3.035 111.531 114.554 0.020 0.000 2.731 233 T HA 0.754 5.104 4.350 -0.000 0.000 0.300 233 T C 0.547 175.259 174.700 0.019 0.000 1.283 233 T CA -0.256 61.858 62.100 0.023 0.000 1.005 233 T CB 1.079 69.963 68.868 0.026 0.000 1.420 233 T HN 1.776 nan 8.240 nan 0.000 0.503 234 G N 0.774 109.587 108.800 0.021 0.000 2.698 234 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.233 234 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.233 234 G C 0.178 175.088 174.900 0.017 0.000 1.352 234 G CA 0.340 45.450 45.100 0.018 0.000 0.879 234 G HN 0.992 nan 8.290 nan 0.000 0.567 235 R N -0.081 120.428 120.500 0.015 0.000 2.310 235 R HA 0.330 4.670 4.340 -0.000 0.000 0.199 235 R C 1.703 178.010 176.300 0.011 0.000 0.891 235 R CA 0.262 56.370 56.100 0.014 0.000 1.060 235 R CB 0.111 30.419 30.300 0.014 0.000 1.188 235 R HN 1.016 nan 8.270 nan 0.000 0.607 236 G N 1.222 110.028 108.800 0.010 0.000 2.474 236 G HA2 0.324 4.284 3.960 -0.000 0.000 0.233 236 G HA3 0.324 4.284 3.960 -0.000 0.000 0.233 236 G C 0.485 175.390 174.900 0.008 0.000 1.278 236 G CA 0.644 45.749 45.100 0.009 0.000 0.861 236 G HN 0.439 nan 8.290 nan 0.000 0.567 237 G N 0.000 108.804 108.800 0.007 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