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 1vq7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA 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 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 R N -0.079 120.411 120.500 -0.016 0.000 2.832 2 R HA 0.595 4.935 4.340 -0.000 0.000 0.271 2 R C -0.067 176.219 176.300 -0.024 0.000 0.996 2 R CA -1.019 55.073 56.100 -0.014 0.000 0.977 2 R CB 1.419 31.717 30.300 -0.002 0.000 1.168 2 R HN 0.402 nan 8.270 nan 0.000 0.482 3 R N 2.059 122.544 120.500 -0.026 0.000 2.623 3 R HA 0.117 4.457 4.340 -0.000 0.000 0.271 3 R C 0.655 176.935 176.300 -0.033 0.000 1.043 3 R CA -0.049 56.027 56.100 -0.040 0.000 1.083 3 R CB -0.159 30.116 30.300 -0.042 0.000 0.974 3 R HN 0.609 nan 8.270 nan 0.000 0.436 4 I N -1.156 119.384 120.570 -0.051 0.000 3.079 4 I HA 0.001 4.171 4.170 -0.000 0.000 0.295 4 I C 1.648 177.757 176.117 -0.012 0.000 1.094 4 I CA -0.579 60.706 61.300 -0.024 0.000 1.295 4 I CB 0.572 38.528 38.000 -0.073 0.000 1.443 4 I HN 0.589 nan 8.210 nan 0.000 0.607 5 Q N 2.453 122.275 119.800 0.036 0.000 2.112 5 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 5 Q C 1.943 177.918 176.000 -0.042 0.000 0.987 5 Q CA 2.430 58.258 55.803 0.041 0.000 0.858 5 Q CB -0.472 28.326 28.738 0.100 0.000 0.905 5 Q HN 1.057 nan 8.270 nan 0.000 0.420 6 G N -0.015 108.765 108.800 -0.035 0.000 2.462 6 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 6 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 6 G C 1.149 175.968 174.900 -0.135 0.000 1.121 6 G CA 0.843 45.899 45.100 -0.073 0.000 0.758 6 G HN 0.436 nan 8.290 nan 0.000 0.559 7 Q N -0.706 119.018 119.800 -0.127 0.000 2.212 7 Q HA 0.061 4.401 4.340 -0.000 0.000 0.199 7 Q C 2.819 178.699 176.000 -0.200 0.000 0.950 7 Q CA 0.394 56.115 55.803 -0.137 0.000 0.863 7 Q CB 0.034 28.715 28.738 -0.097 0.000 0.944 7 Q HN 0.193 nan 8.270 nan 0.000 0.465 8 R N 0.632 120.990 120.500 -0.238 0.000 2.120 8 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 8 R C 2.000 177.855 176.300 -0.742 0.000 1.123 8 R CA 1.121 57.025 56.100 -0.326 0.000 0.975 8 R CB -0.200 30.002 30.300 -0.165 0.000 0.866 8 R HN 0.151 nan 8.270 nan 0.000 0.446 9 R N -0.844 119.077 120.500 -0.964 0.000 2.097 9 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 9 R C 2.261 178.272 176.300 -0.482 0.000 1.135 9 R CA 1.772 57.243 56.100 -1.048 0.000 0.934 9 R CB -0.944 29.066 30.300 -0.482 0.000 0.846 9 R HN 0.430 nan 8.270 nan 0.000 0.431 10 G N 0.853 109.484 108.800 -0.282 0.000 2.507 10 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.221 10 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.221 10 G C 1.268 176.098 174.900 -0.116 0.000 1.119 10 G CA 0.764 45.774 45.100 -0.151 0.000 0.751 10 G HN 0.349 nan 8.290 nan 0.000 0.574 11 R N 0.089 120.505 120.500 -0.140 0.000 2.293 11 R HA 0.086 4.426 4.340 -0.000 0.000 0.219 11 R C 1.845 178.131 176.300 -0.023 0.000 1.091 11 R CA 0.426 56.484 56.100 -0.070 0.000 1.004 11 R CB -0.291 29.974 30.300 -0.058 0.000 0.865 11 R HN 0.392 nan 8.270 nan 0.000 0.469 12 G N 2.085 110.872 108.800 -0.021 0.000 2.273 12 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.280 12 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.280 12 G C 0.292 175.258 174.900 0.109 0.000 1.047 12 G CA 0.578 45.711 45.100 0.056 0.000 0.869 12 G HN 0.476 nan 8.290 nan 0.000 0.502 13 T N -2.916 111.750 114.554 0.188 0.000 2.788 13 T HA 0.594 4.944 4.350 -0.000 0.000 0.287 13 T C 1.655 176.454 174.700 0.166 0.000 1.007 13 T CA 0.690 62.896 62.100 0.176 0.000 1.005 13 T CB 1.574 70.567 68.868 0.208 0.000 1.012 13 T HN 0.741 nan 8.240 nan 0.000 0.530 14 S N 0.481 116.226 115.700 0.075 0.000 2.372 14 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 14 S C 2.072 176.656 174.600 -0.026 0.000 1.044 14 S CA 2.298 60.510 58.200 0.020 0.000 1.050 14 S CB -1.476 61.719 63.200 -0.009 0.000 0.901 14 S HN 0.860 nan 8.310 nan 0.000 0.447 15 T N 0.602 115.090 114.554 -0.110 0.000 2.849 15 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 15 T C 1.084 175.497 174.700 -0.479 0.000 1.066 15 T CA 1.591 63.480 62.100 -0.352 0.000 1.130 15 T CB -0.403 68.109 68.868 -0.594 0.000 0.864 15 T HN 0.550 nan 8.240 nan 0.000 0.481 16 F N 0.105 120.064 119.950 0.014 0.000 2.731 16 F HA 0.346 4.873 4.527 -0.000 0.000 0.298 16 F C 1.407 177.217 175.800 0.017 0.000 1.106 16 F CA -0.542 57.469 58.000 0.018 0.000 1.329 16 F CB 0.057 39.067 39.000 0.016 0.000 1.100 16 F HN -0.212 nan 8.300 nan 0.000 0.592 17 R N 0.995 121.580 120.500 0.142 0.000 2.615 17 R HA 0.544 4.884 4.340 -0.000 0.000 0.270 17 R C 0.098 176.423 176.300 0.040 0.000 1.081 17 R CA -0.246 55.905 56.100 0.086 0.000 1.154 17 R CB 0.631 30.964 30.300 0.056 0.000 1.063 17 R HN 0.102 nan 8.270 nan 0.000 0.519 18 A N 3.226 126.059 122.820 0.021 0.000 2.340 18 A HA 0.300 4.620 4.320 -0.000 0.000 0.268 18 A C -1.948 175.534 177.584 -0.169 0.000 1.100 18 A CA -1.456 50.559 52.037 -0.036 0.000 0.803 18 A CB 0.254 19.271 19.000 0.029 0.000 1.043 18 A HN 0.545 nan 8.150 nan 0.000 0.488 19 P HA 0.070 nan 4.420 nan 0.000 0.231 19 P C 0.531 177.407 177.300 -0.707 0.000 1.756 19 P CA 0.156 63.066 63.100 -0.317 0.000 0.990 19 P CB 0.002 31.531 31.700 -0.286 0.000 1.973 20 S N 1.533 116.944 115.700 -0.482 0.000 2.374 20 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 20 S C 1.788 176.237 174.600 -0.251 0.000 1.037 20 S CA 1.565 59.489 58.200 -0.459 0.000 1.024 20 S CB -1.039 62.095 63.200 -0.110 0.000 0.861 20 S HN 0.641 nan 8.310 nan 0.000 0.456 21 H N 0.633 119.596 119.070 -0.179 0.000 2.560 21 H HA 0.107 4.663 4.556 -0.000 0.000 0.283 21 H C 1.639 176.932 175.328 -0.058 0.000 1.028 21 H CA 1.009 57.007 56.048 -0.083 0.000 1.221 21 H CB -0.285 29.440 29.762 -0.062 0.000 1.363 21 H HN 0.315 nan 8.280 nan 0.000 0.594 22 R N -0.458 119.669 120.500 -0.621 0.000 2.397 22 R HA 0.170 4.510 4.340 -0.000 0.000 0.241 22 R C -0.381 175.898 176.300 -0.035 0.000 0.914 22 R CA -0.224 55.641 56.100 -0.392 0.000 1.071 22 R CB 0.444 30.427 30.300 -0.528 0.000 1.116 22 R HN 0.241 nan 8.270 nan 0.000 0.524 23 Y N 0.245 120.475 120.300 -0.117 0.000 2.316 23 Y HA 0.113 4.663 4.550 -0.000 0.000 0.324 23 Y C 1.304 177.174 175.900 -0.050 0.000 1.267 23 Y CA -0.778 57.279 58.100 -0.073 0.000 1.311 23 Y CB 1.423 39.850 38.460 -0.054 0.000 1.267 23 Y HN -0.137 nan 8.280 nan 0.000 0.516 24 K N 1.535 121.992 120.400 0.095 0.000 2.057 24 K HA 0.286 4.606 4.320 -0.000 0.000 0.209 24 K C -0.207 176.408 176.600 0.024 0.000 1.028 24 K CA 0.555 56.862 56.287 0.034 0.000 0.950 24 K CB 0.140 32.635 32.500 -0.008 0.000 0.784 24 K HN 0.595 nan 8.250 nan 0.000 0.448 25 A N 1.080 123.893 122.820 -0.011 0.000 2.498 25 A HA 0.237 4.557 4.320 -0.000 0.000 0.298 25 A C -1.664 175.902 177.584 -0.031 0.000 1.075 25 A CA -0.671 51.360 52.037 -0.010 0.000 0.714 25 A CB 1.472 20.466 19.000 -0.011 0.000 1.299 25 A HN 0.196 nan 8.150 nan 0.000 0.407 26 D N 2.520 122.910 120.400 -0.018 0.000 2.422 26 D HA 0.263 4.903 4.640 -0.000 0.000 0.227 26 D C -0.340 175.929 176.300 -0.052 0.000 1.190 26 D CA 0.026 54.007 54.000 -0.032 0.000 0.905 26 D CB 0.070 40.861 40.800 -0.016 0.000 1.034 26 D HN 0.462 nan 8.370 nan 0.000 0.507 27 L N 3.909 125.088 121.223 -0.074 0.000 2.638 27 L HA 0.113 4.453 4.340 -0.000 0.000 0.273 27 L C 0.808 177.600 176.870 -0.129 0.000 1.147 27 L CA 0.544 55.331 54.840 -0.087 0.000 0.941 27 L CB 0.021 42.023 42.059 -0.095 0.000 1.251 27 L HN 0.212 nan 8.230 nan 0.000 0.479 28 E N 1.677 121.804 120.200 -0.123 0.000 2.383 28 E HA 0.390 4.740 4.350 -0.000 0.000 0.275 28 E C -1.011 175.511 176.600 -0.130 0.000 0.918 28 E CA -1.073 55.221 56.400 -0.176 0.000 0.764 28 E CB 1.937 31.573 29.700 -0.107 0.000 1.252 28 E HN 0.411 nan 8.360 nan 0.000 0.449 29 H N 1.252 120.300 119.070 -0.037 0.000 2.771 29 H HA 0.169 4.725 4.556 -0.000 0.000 0.364 29 H C 0.395 175.680 175.328 -0.071 0.000 1.133 29 H CA 0.365 56.390 56.048 -0.039 0.000 1.423 29 H CB 0.564 30.306 29.762 -0.034 0.000 1.425 29 H HN 0.207 nan 8.280 nan 0.000 0.606 30 R N 1.228 121.747 120.500 0.033 0.000 2.707 30 R HA 0.166 4.506 4.340 -0.000 0.000 0.270 30 R C 0.046 176.303 176.300 -0.072 0.000 1.083 30 R CA -0.285 55.751 56.100 -0.107 0.000 1.182 30 R CB 0.646 30.761 30.300 -0.309 0.000 1.084 30 R HN 0.491 nan 8.270 nan 0.000 0.528 31 K N 1.258 121.602 120.400 -0.093 0.000 2.293 31 K HA 0.307 4.627 4.320 -0.000 0.000 0.267 31 K C -1.058 175.496 176.600 -0.078 0.000 1.010 31 K CA -0.463 55.785 56.287 -0.064 0.000 0.875 31 K CB 1.865 34.335 32.500 -0.051 0.000 1.106 31 K HN 0.173 nan 8.250 nan 0.000 0.450 32 V N 3.479 123.356 119.914 -0.062 0.000 2.459 32 V HA 0.059 4.179 4.120 -0.000 0.000 0.295 32 V C 0.753 176.826 176.094 -0.035 0.000 1.029 32 V CA -0.645 61.622 62.300 -0.055 0.000 0.874 32 V CB 1.486 33.279 31.823 -0.049 0.000 0.985 32 V HN 0.743 nan 8.190 nan 0.000 0.438 33 E N 2.017 122.199 120.200 -0.030 0.000 2.086 33 E HA -0.119 4.231 4.350 -0.000 0.000 0.200 33 E C 0.696 177.286 176.600 -0.016 0.000 1.012 33 E CA 1.908 58.296 56.400 -0.020 0.000 0.812 33 E CB 0.091 29.781 29.700 -0.016 0.000 0.743 33 E HN 0.818 nan 8.360 nan 0.000 0.453 34 D N -4.962 115.429 120.400 -0.015 0.000 2.959 34 D HA 0.166 4.806 4.640 -0.000 0.000 0.325 34 D C 0.503 176.799 176.300 -0.007 0.000 1.351 34 D CA 0.499 54.493 54.000 -0.011 0.000 0.734 34 D CB -0.023 40.772 40.800 -0.008 0.000 1.303 34 D HN 0.259 nan 8.370 nan 0.000 0.450 35 G N 1.106 109.904 108.800 -0.004 0.000 4.315 35 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 35 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 35 G C 0.460 175.361 174.900 0.002 0.000 1.649 35 G CA 1.585 46.686 45.100 0.001 0.000 1.108 35 G HN 1.353 nan 8.290 nan 0.000 0.667 36 D N -2.887 117.517 120.400 0.005 0.000 4.432 36 D HA -0.143 4.497 4.640 -0.000 0.000 0.103 36 D C 1.600 177.913 176.300 0.023 0.000 0.396 36 D CA 1.704 55.710 54.000 0.011 0.000 0.576 36 D CB -1.394 39.412 40.800 0.010 0.000 1.640 36 D HN 1.625 nan 8.370 nan 0.000 0.026 37 V N 0.204 120.131 119.914 0.021 0.000 3.437 37 V HA 0.077 4.197 4.120 -0.000 0.000 0.276 37 V C 0.848 176.973 176.094 0.051 0.000 1.233 37 V CA 0.443 62.761 62.300 0.030 0.000 1.205 37 V CB -1.105 30.731 31.823 0.022 0.000 0.893 37 V HN 0.295 nan 8.190 nan 0.000 0.562 38 I N 2.149 122.757 120.570 0.062 0.000 2.287 38 I HA 0.733 4.903 4.170 -0.000 0.000 0.290 38 I C 0.429 176.662 176.117 0.194 0.000 1.069 38 I CA -0.106 61.265 61.300 0.118 0.000 1.237 38 I CB 0.318 38.352 38.000 0.057 0.000 1.418 38 I HN 0.404 nan 8.210 nan 0.000 0.481 39 A N 4.706 127.649 122.820 0.205 0.000 2.413 39 A HA 0.982 5.302 4.320 -0.000 0.000 0.307 39 A C -0.103 177.512 177.584 0.051 0.000 1.087 39 A CA -0.443 51.672 52.037 0.131 0.000 0.750 39 A CB 2.017 21.046 19.000 0.048 0.000 1.296 39 A HN 0.718 nan 8.150 nan 0.000 0.423 40 G N -0.719 107.941 108.800 -0.234 0.000 2.725 40 G HA2 0.635 4.595 3.960 -0.000 0.000 0.288 40 G HA3 0.635 4.595 3.960 -0.000 0.000 0.288 40 G C -1.129 173.547 174.900 -0.373 0.000 1.399 40 G CA -0.426 44.335 45.100 -0.565 0.000 0.859 40 G HN 0.786 nan 8.290 nan 0.000 0.479 41 T N 0.406 114.763 114.554 -0.329 0.000 2.807 41 T HA 0.451 4.801 4.350 -0.000 0.000 0.279 41 T C 0.013 174.603 174.700 -0.183 0.000 0.993 41 T CA -0.338 61.645 62.100 -0.195 0.000 0.970 41 T CB 1.780 70.576 68.868 -0.121 0.000 0.950 41 T HN 0.409 nan 8.240 nan 0.000 0.441 42 V N 4.304 124.139 119.914 -0.133 0.000 2.450 42 V HA 0.029 4.149 4.120 -0.000 0.000 0.281 42 V C 1.215 177.268 176.094 -0.069 0.000 1.019 42 V CA 0.290 62.533 62.300 -0.095 0.000 1.062 42 V CB 0.684 32.469 31.823 -0.064 0.000 0.979 42 V HN 0.857 nan 8.190 nan 0.000 0.477 43 V N 3.177 123.055 119.914 -0.059 0.000 2.949 43 V HA 0.193 4.313 4.120 -0.000 0.000 0.245 43 V C 0.410 176.490 176.094 -0.023 0.000 1.086 43 V CA 1.106 63.383 62.300 -0.038 0.000 1.097 43 V CB 0.261 32.065 31.823 -0.032 0.000 0.762 43 V HN 1.020 nan 8.190 nan 0.000 0.470 44 D N -1.775 118.614 120.400 -0.019 0.000 2.694 44 D HA 0.320 4.960 4.640 -0.000 0.000 0.260 44 D C -1.806 174.491 176.300 -0.006 0.000 1.250 44 D CA -0.415 53.579 54.000 -0.010 0.000 0.763 44 D CB 1.655 42.453 40.800 -0.003 0.000 1.311 44 D HN -0.169 nan 8.370 nan 0.000 0.420 45 I N 2.502 123.072 120.570 -0.000 0.000 2.382 45 I HA 0.313 4.483 4.170 -0.000 0.000 0.285 45 I C 0.152 176.279 176.117 0.016 0.000 1.007 45 I CA -0.406 60.897 61.300 0.005 0.000 1.142 45 I CB 0.996 38.999 38.000 0.004 0.000 1.289 45 I HN 0.347 nan 8.210 nan 0.000 0.453 46 E N 3.548 123.760 120.200 0.019 0.000 2.243 46 E HA 0.369 4.719 4.350 -0.000 0.000 0.260 46 E C -0.901 175.734 176.600 0.060 0.000 0.985 46 E CA -0.915 55.509 56.400 0.039 0.000 0.858 46 E CB 1.878 31.594 29.700 0.027 0.000 1.210 46 E HN 0.444 nan 8.360 nan 0.000 0.411 47 H N 0.649 119.709 119.070 -0.017 0.000 2.527 47 H HA 0.120 4.676 4.556 -0.000 0.000 0.321 47 H C -1.153 174.157 175.328 -0.029 0.000 1.087 47 H CA -0.405 55.630 56.048 -0.022 0.000 1.337 47 H CB 0.824 30.575 29.762 -0.019 0.000 1.440 47 H HN 0.246 nan 8.280 nan 0.000 0.490 48 D N 5.982 126.041 120.400 -0.568 0.000 2.443 48 D HA 0.184 4.824 4.640 -0.000 0.000 0.221 48 D C -1.860 174.039 176.300 -0.669 0.000 1.097 48 D CA -2.655 51.061 54.000 -0.474 0.000 0.865 48 D CB 1.517 42.141 40.800 -0.294 0.000 1.034 48 D HN 0.418 nan 8.370 nan 0.000 0.511 49 P HA -0.106 nan 4.420 nan 0.000 0.218 49 P C 0.745 177.895 177.300 -0.250 0.000 1.146 49 P CA 0.996 63.965 63.100 -0.219 0.000 0.813 49 P CB 0.310 32.033 31.700 0.038 0.000 0.778 50 A N -0.817 121.660 122.820 -0.572 0.000 2.132 50 A HA 0.023 4.343 4.320 -0.000 0.000 0.213 50 A C 1.886 179.257 177.584 -0.354 0.000 1.154 50 A CA 0.699 52.275 52.037 -0.769 0.000 0.753 50 A CB -0.320 17.872 19.000 -1.347 0.000 0.826 50 A HN 0.113 nan 8.150 nan 0.000 0.469 51 R N -1.541 118.789 120.500 -0.284 0.000 2.531 51 R HA 0.239 4.579 4.340 -0.000 0.000 0.316 51 R C 0.127 176.360 176.300 -0.112 0.000 0.955 51 R CA 0.521 56.519 56.100 -0.170 0.000 1.120 51 R CB 0.343 30.547 30.300 -0.159 0.000 1.361 51 R HN 0.238 nan 8.270 nan 0.000 0.534 52 S N 0.532 116.155 115.700 -0.128 0.000 3.581 52 S HA -0.209 4.261 4.470 -0.000 0.000 0.354 52 S C -0.214 174.396 174.600 0.017 0.000 1.059 52 S CA 0.850 59.058 58.200 0.014 0.000 1.060 52 S CB -0.988 62.248 63.200 0.059 0.000 0.908 52 S HN 0.654 nan 8.310 nan 0.000 0.475 53 A N 0.557 123.336 122.820 -0.068 0.000 2.594 53 A HA 0.877 5.197 4.320 -0.000 0.000 0.291 53 A C -2.908 174.650 177.584 -0.044 0.000 1.105 53 A CA -1.624 50.399 52.037 -0.024 0.000 0.694 53 A CB 1.426 20.403 19.000 -0.038 0.000 1.291 53 A HN 0.134 nan 8.150 nan 0.000 0.410 54 P HA 0.464 nan 4.420 nan 0.000 0.276 54 P C -0.744 176.540 177.300 -0.026 0.000 1.244 54 P CA -0.143 62.959 63.100 0.003 0.000 0.801 54 P CB 1.591 33.304 31.700 0.022 0.000 1.006 55 V N 0.398 120.298 119.914 -0.023 0.000 3.049 55 V HA 0.716 4.836 4.120 -0.000 0.000 0.309 55 V C -1.261 174.828 176.094 -0.008 0.000 1.148 55 V CA -0.945 61.340 62.300 -0.025 0.000 0.990 55 V CB 2.127 33.921 31.823 -0.048 0.000 1.039 55 V HN 0.809 nan 8.190 nan 0.000 0.430 56 A N 4.122 126.942 122.820 -0.001 0.000 2.318 56 A HA 0.948 5.268 4.320 -0.000 0.000 0.324 56 A C -0.046 177.542 177.584 0.006 0.000 1.170 56 A CA -0.056 51.982 52.037 0.001 0.000 0.810 56 A CB 1.423 20.421 19.000 -0.003 0.000 1.198 56 A HN 1.833 nan 8.150 nan 0.000 0.484 57 A N 1.679 124.499 122.820 0.000 0.000 2.363 57 A HA 0.623 4.943 4.320 -0.000 0.000 0.270 57 A C -0.392 177.178 177.584 -0.023 0.000 1.121 57 A CA -0.229 51.811 52.037 0.005 0.000 0.800 57 A CB 0.318 19.320 19.000 0.004 0.000 1.052 57 A HN 1.233 nan 8.150 nan 0.000 0.493 58 V N 2.864 122.765 119.914 -0.021 0.000 2.686 58 V HA 0.299 4.419 4.120 -0.000 0.000 0.306 58 V C -0.376 175.626 176.094 -0.153 0.000 1.065 58 V CA -0.606 61.604 62.300 -0.149 0.000 0.894 58 V CB 1.905 33.568 31.823 -0.267 0.000 1.004 58 V HN 1.004 nan 8.190 nan 0.000 0.424 59 E N 3.621 123.697 120.200 -0.207 0.000 2.134 59 E HA 0.501 4.851 4.350 -0.000 0.000 0.278 59 E C -1.365 175.103 176.600 -0.220 0.000 0.959 59 E CA -0.307 56.033 56.400 -0.100 0.000 0.783 59 E CB 1.462 31.132 29.700 -0.050 0.000 1.095 59 E HN 0.481 nan 8.360 nan 0.000 0.399 60 F N 1.366 121.319 119.950 0.005 0.000 2.399 60 F HA 0.145 4.672 4.527 -0.000 0.000 0.328 60 F C 1.754 177.556 175.800 0.003 0.000 1.084 60 F CA -0.375 57.628 58.000 0.004 0.000 1.053 60 F CB 0.932 39.935 39.000 0.005 0.000 1.209 60 F HN 0.529 nan 8.300 nan 0.000 0.502 61 E N 0.592 120.899 120.200 0.178 0.000 2.108 61 E HA -0.266 4.084 4.350 -0.000 0.000 0.203 61 E C 0.735 177.391 176.600 0.094 0.000 1.022 61 E CA 1.794 58.254 56.400 0.101 0.000 0.823 61 E CB -0.288 29.465 29.700 0.089 0.000 0.744 61 E HN 0.603 nan 8.360 nan 0.000 0.456 62 D N -0.379 120.089 120.400 0.113 0.000 2.652 62 D HA 0.029 4.669 4.640 -0.000 0.000 0.247 62 D C 1.084 177.427 176.300 0.073 0.000 1.232 62 D CA 0.667 54.710 54.000 0.071 0.000 0.863 62 D CB -0.083 40.745 40.800 0.045 0.000 1.023 62 D HN 0.333 nan 8.370 nan 0.000 0.474 63 G N 0.703 109.553 108.800 0.082 0.000 2.238 63 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.270 63 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.270 63 G C 0.040 174.994 174.900 0.091 0.000 0.977 63 G CA 0.296 45.439 45.100 0.071 0.000 0.639 63 G HN 0.485 nan 8.290 nan 0.000 0.544 64 D N 0.488 120.963 120.400 0.126 0.000 2.371 64 D HA 0.359 4.999 4.640 -0.000 0.000 0.256 64 D C 0.706 177.142 176.300 0.227 0.000 1.193 64 D CA 0.191 54.272 54.000 0.134 0.000 0.881 64 D CB 0.917 41.756 40.800 0.065 0.000 1.143 64 D HN 0.306 nan 8.370 nan 0.000 0.473 65 R N 3.073 123.661 120.500 0.146 0.000 2.246 65 R HA 0.359 4.699 4.340 -0.000 0.000 0.332 65 R C -0.892 175.484 176.300 0.128 0.000 0.974 65 R CA -0.425 55.756 56.100 0.135 0.000 0.837 65 R CB 0.447 30.791 30.300 0.073 0.000 1.145 65 R HN 0.338 nan 8.270 nan 0.000 0.467 66 R N 3.553 124.159 120.500 0.176 0.000 2.740 66 R HA 0.461 4.801 4.340 -0.000 0.000 0.273 66 R C -0.756 175.616 176.300 0.119 0.000 0.998 66 R CA -0.960 55.220 56.100 0.134 0.000 0.900 66 R CB 1.850 32.232 30.300 0.136 0.000 1.223 66 R HN 0.355 nan 8.270 nan 0.000 0.466 67 L N 2.319 123.583 121.223 0.069 0.000 2.395 67 L HA 0.513 4.853 4.340 -0.000 0.000 0.269 67 L C -0.132 176.770 176.870 0.054 0.000 1.133 67 L CA -0.356 54.512 54.840 0.045 0.000 0.812 67 L CB 0.852 42.920 42.059 0.014 0.000 1.125 67 L HN 0.487 nan 8.230 nan 0.000 0.452 68 I N 2.210 122.809 120.570 0.047 0.000 2.769 68 I HA 0.196 4.366 4.170 -0.000 0.000 0.298 68 I C -0.711 175.420 176.117 0.022 0.000 1.128 68 I CA -0.899 60.434 61.300 0.055 0.000 1.031 68 I CB 2.320 40.391 38.000 0.118 0.000 1.235 68 I HN 0.327 nan 8.210 nan 0.000 0.423 69 L N 6.142 127.369 121.223 0.007 0.000 2.678 69 L HA 0.199 4.539 4.340 -0.000 0.000 0.276 69 L C 0.114 176.996 176.870 0.019 0.000 1.142 69 L CA 0.432 55.267 54.840 -0.008 0.000 0.961 69 L CB -0.168 41.874 42.059 -0.027 0.000 1.291 69 L HN 0.656 nan 8.230 nan 0.000 0.476 70 A N 8.473 131.298 122.820 0.008 0.000 2.354 70 A HA 0.636 4.956 4.320 -0.000 0.000 0.281 70 A C -2.238 175.354 177.584 0.014 0.000 1.174 70 A CA -1.157 50.889 52.037 0.014 0.000 0.828 70 A CB 0.064 19.067 19.000 0.005 0.000 1.099 70 A HN 0.620 nan 8.150 nan 0.000 0.516 71 P HA 0.222 nan 4.420 nan 0.000 0.277 71 P C -0.134 177.174 177.300 0.012 0.000 1.271 71 P CA -0.628 62.483 63.100 0.020 0.000 0.795 71 P CB 0.544 32.260 31.700 0.027 0.000 1.101 72 E N 0.285 120.491 120.200 0.011 0.000 2.383 72 E HA 0.327 4.677 4.350 -0.000 0.000 0.264 72 E C 0.117 176.720 176.600 0.005 0.000 1.050 72 E CA -0.033 56.371 56.400 0.006 0.000 0.896 72 E CB -0.276 29.427 29.700 0.005 0.000 0.982 72 E HN 0.698 nan 8.360 nan 0.000 0.424 73 G N 1.992 110.794 108.800 0.002 0.000 2.417 73 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.291 73 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.291 73 G C -0.710 174.190 174.900 -0.000 0.000 1.094 73 G CA 0.110 45.210 45.100 0.001 0.000 1.146 73 G HN 0.424 nan 8.290 nan 0.000 0.519 74 V N 0.113 120.026 119.914 -0.002 0.000 2.655 74 V HA 0.871 4.991 4.120 -0.000 0.000 0.301 74 V C 0.613 176.702 176.094 -0.009 0.000 1.082 74 V CA 0.016 62.313 62.300 -0.005 0.000 0.899 74 V CB 1.883 33.704 31.823 -0.003 0.000 1.014 74 V HN 1.244 nan 8.190 nan 0.000 0.429 75 G N 2.470 111.262 108.800 -0.013 0.000 2.630 75 G HA2 0.651 4.611 3.960 -0.000 0.000 0.296 75 G HA3 0.651 4.611 3.960 -0.000 0.000 0.296 75 G C -0.757 174.130 174.900 -0.021 0.000 1.285 75 G CA -0.812 44.280 45.100 -0.014 0.000 0.958 75 G HN 0.567 nan 8.290 nan 0.000 0.479 76 V N 0.855 120.757 119.914 -0.020 0.000 2.617 76 V HA 0.381 4.501 4.120 -0.000 0.000 0.304 76 V C 1.703 177.781 176.094 -0.027 0.000 1.040 76 V CA 1.964 64.249 62.300 -0.025 0.000 1.149 76 V CB 0.348 32.159 31.823 -0.019 0.000 0.914 76 V HN 2.001 nan 8.190 nan 0.000 0.487 77 G N 3.750 112.529 108.800 -0.035 0.000 2.345 77 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 77 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 77 G C -0.054 174.822 174.900 -0.039 0.000 1.058 77 G CA 0.033 45.112 45.100 -0.034 0.000 0.632 77 G HN 0.728 nan 8.290 nan 0.000 0.508 78 D N 1.359 121.736 120.400 -0.038 0.000 2.443 78 D HA 0.426 5.066 4.640 -0.000 0.000 0.234 78 D C 0.471 176.738 176.300 -0.055 0.000 1.172 78 D CA 0.737 54.714 54.000 -0.038 0.000 0.878 78 D CB 0.620 41.401 40.800 -0.032 0.000 1.204 78 D HN 0.510 nan 8.370 nan 0.000 0.453 79 E N 1.530 121.701 120.200 -0.049 0.000 2.129 79 E HA 0.354 4.704 4.350 -0.000 0.000 0.268 79 E C -1.026 175.543 176.600 -0.051 0.000 0.900 79 E CA -0.585 55.778 56.400 -0.062 0.000 0.755 79 E CB 0.579 30.252 29.700 -0.045 0.000 1.117 79 E HN 0.332 nan 8.360 nan 0.000 0.410 80 L N 3.065 124.244 121.223 -0.074 0.000 2.352 80 L HA 0.488 4.828 4.340 -0.000 0.000 0.269 80 L C -0.103 176.768 176.870 0.003 0.000 1.034 80 L CA -0.798 54.023 54.840 -0.032 0.000 0.806 80 L CB 1.647 43.687 42.059 -0.032 0.000 1.244 80 L HN 0.536 nan 8.230 nan 0.000 0.447 81 Q N 1.023 120.850 119.800 0.046 0.000 2.315 81 Q HA 0.592 4.932 4.340 -0.000 0.000 0.273 81 Q C -1.639 174.411 176.000 0.084 0.000 1.053 81 Q CA -0.708 55.141 55.803 0.077 0.000 0.817 81 Q CB 3.326 32.090 28.738 0.042 0.000 1.326 81 Q HN 0.289 nan 8.270 nan 0.000 0.423 82 V N 1.139 121.117 119.914 0.107 0.000 2.483 82 V HA 0.943 5.063 4.120 -0.000 0.000 0.297 82 V C 0.102 176.205 176.094 0.014 0.000 1.027 82 V CA -0.249 62.080 62.300 0.048 0.000 0.855 82 V CB 1.344 33.200 31.823 0.055 0.000 0.995 82 V HN 0.964 nan 8.190 nan 0.000 0.424 83 G N 2.605 111.399 108.800 -0.011 0.000 2.320 83 G HA2 0.312 4.272 3.960 -0.000 0.000 0.297 83 G HA3 0.312 4.272 3.960 -0.000 0.000 0.297 83 G C 0.029 174.921 174.900 -0.012 0.000 1.344 83 G CA 0.031 45.124 45.100 -0.012 0.000 0.851 83 G HN 0.474 nan 8.290 nan 0.000 0.567 84 V N 0.250 120.159 119.914 -0.009 0.000 2.407 84 V HA -0.069 4.051 4.120 -0.000 0.000 0.248 84 V C 2.575 178.671 176.094 0.003 0.000 1.055 84 V CA 2.563 64.861 62.300 -0.004 0.000 1.049 84 V CB -0.538 31.285 31.823 -0.001 0.000 0.662 84 V HN 0.661 nan 8.190 nan 0.000 0.455 85 S N 0.124 115.827 115.700 0.004 0.000 2.631 85 S HA 0.414 4.884 4.470 -0.000 0.000 0.217 85 S C 1.062 175.668 174.600 0.008 0.000 0.958 85 S CA 0.282 58.486 58.200 0.007 0.000 0.920 85 S CB -0.360 62.845 63.200 0.007 0.000 0.776 85 S HN 0.606 nan 8.310 nan 0.000 0.517 86 A N 1.990 124.814 122.820 0.008 0.000 2.555 86 A HA 0.095 4.415 4.320 -0.000 0.000 0.233 86 A C 0.524 178.113 177.584 0.009 0.000 1.060 86 A CA 0.027 52.070 52.037 0.010 0.000 0.759 86 A CB 0.072 19.075 19.000 0.006 0.000 0.995 86 A HN 0.469 nan 8.150 nan 0.000 0.506 87 E N 0.361 120.566 120.200 0.009 0.000 2.391 87 E HA 0.300 4.650 4.350 -0.000 0.000 0.255 87 E C -0.601 176.003 176.600 0.007 0.000 1.187 87 E CA -0.264 56.140 56.400 0.007 0.000 0.941 87 E CB 0.336 30.039 29.700 0.006 0.000 1.010 87 E HN 0.543 nan 8.360 nan 0.000 0.458 88 I N 2.694 123.268 120.570 0.006 0.000 2.318 88 I HA 0.317 4.487 4.170 -0.000 0.000 0.285 88 I C -0.266 175.855 176.117 0.007 0.000 1.127 88 I CA -0.152 61.153 61.300 0.008 0.000 1.243 88 I CB 0.270 38.274 38.000 0.007 0.000 1.498 88 I HN 0.317 nan 8.210 nan 0.000 0.535 89 A N 5.798 128.623 122.820 0.008 0.000 2.527 89 A HA 0.844 5.164 4.320 -0.000 0.000 0.293 89 A C -2.806 174.783 177.584 0.010 0.000 1.117 89 A CA -1.769 50.273 52.037 0.007 0.000 0.723 89 A CB 1.230 20.233 19.000 0.004 0.000 1.313 89 A HN 0.168 nan 8.150 nan 0.000 0.411 90 P HA 0.284 nan 4.420 nan 0.000 0.262 90 P C 1.009 178.318 177.300 0.014 0.000 1.182 90 P CA 2.333 65.440 63.100 0.012 0.000 0.761 90 P CB 0.582 32.287 31.700 0.009 0.000 0.795 91 G N 1.966 110.779 108.800 0.022 0.000 2.217 91 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.246 91 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.246 91 G C 0.276 175.197 174.900 0.034 0.000 0.990 91 G CA -0.318 44.799 45.100 0.028 0.000 0.627 91 G HN 0.542 nan 8.290 nan 0.000 0.522 92 N N 0.999 119.714 118.700 0.024 0.000 2.498 92 N HA 0.595 5.335 4.740 -0.000 0.000 0.287 92 N C -0.206 175.306 175.510 0.004 0.000 1.097 92 N CA 0.363 53.425 53.050 0.021 0.000 0.973 92 N CB 1.249 39.745 38.487 0.015 0.000 1.153 92 N HN 0.148 nan 8.380 nan 0.000 0.472 93 T N 2.785 117.328 114.554 -0.018 0.000 2.794 93 T HA 0.730 5.080 4.350 -0.000 0.000 0.280 93 T C -0.466 174.172 174.700 -0.103 0.000 0.987 93 T CA -0.635 61.401 62.100 -0.108 0.000 0.993 93 T CB 0.132 68.853 68.868 -0.245 0.000 0.939 93 T HN 0.419 nan 8.240 nan 0.000 0.449 94 L N 0.805 121.964 121.223 -0.106 0.000 2.612 94 L HA 0.667 5.007 4.340 -0.000 0.000 0.256 94 L C -3.054 173.781 176.870 -0.058 0.000 0.949 94 L CA -2.644 52.154 54.840 -0.069 0.000 0.867 94 L CB 1.768 43.812 42.059 -0.026 0.000 1.417 94 L HN 0.276 nan 8.230 nan 0.000 0.414 95 P HA 0.009 nan 4.420 nan 0.000 0.263 95 P C 1.040 178.331 177.300 -0.015 0.000 1.175 95 P CA 0.064 63.145 63.100 -0.031 0.000 0.761 95 P CB 1.032 32.719 31.700 -0.023 0.000 0.794 96 L N 2.795 124.002 121.223 -0.027 0.000 2.064 96 L HA -0.327 4.013 4.340 -0.000 0.000 0.216 96 L C 2.682 179.520 176.870 -0.053 0.000 1.077 96 L CA 2.302 57.118 54.840 -0.040 0.000 0.766 96 L CB -1.167 40.842 42.059 -0.082 0.000 0.890 96 L HN 0.431 nan 8.230 nan 0.000 0.435 97 A N -0.150 122.624 122.820 -0.076 0.000 1.903 97 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 97 A C 2.067 179.795 177.584 0.240 0.000 1.191 97 A CA 1.947 53.986 52.037 0.003 0.000 0.638 97 A CB -0.454 18.550 19.000 0.007 0.000 0.823 97 A HN 0.435 nan 8.150 nan 0.000 0.451 98 E N -0.193 120.078 120.200 0.118 0.000 2.478 98 E HA 0.015 4.365 4.350 -0.000 0.000 0.198 98 E C 0.234 176.894 176.600 0.101 0.000 1.046 98 E CA 0.143 56.599 56.400 0.095 0.000 0.870 98 E CB -0.240 29.485 29.700 0.042 0.000 0.818 98 E HN 0.506 nan 8.360 nan 0.000 0.527 99 I N 3.732 124.392 120.570 0.150 0.000 2.428 99 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 99 I C -2.100 174.097 176.117 0.133 0.000 1.019 99 I CA -2.658 58.715 61.300 0.121 0.000 1.351 99 I CB 0.662 38.726 38.000 0.108 0.000 1.412 99 I HN -0.239 nan 8.210 nan 0.000 0.513 100 P HA 0.188 nan 4.420 nan 0.000 0.280 100 P C -0.332 176.974 177.300 0.011 0.000 1.244 100 P CA -0.404 62.677 63.100 -0.031 0.000 0.784 100 P CB 0.870 32.553 31.700 -0.029 0.000 0.913 101 E N 1.182 121.365 120.200 -0.027 0.000 2.455 101 E HA 0.158 4.508 4.350 -0.000 0.000 0.259 101 E C 1.255 177.868 176.600 0.021 0.000 1.245 101 E CA 0.339 56.761 56.400 0.037 0.000 1.013 101 E CB -0.327 29.384 29.700 0.018 0.000 0.978 101 E HN 0.755 nan 8.360 nan 0.000 0.479 102 G N -0.475 108.343 108.800 0.030 0.000 2.220 102 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.269 102 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.269 102 G C 0.218 175.131 174.900 0.020 0.000 0.977 102 G CA 0.404 45.515 45.100 0.019 0.000 0.634 102 G HN 0.329 nan 8.290 nan 0.000 0.539 103 V N 2.330 122.260 119.914 0.028 0.000 2.432 103 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 103 V C -1.629 174.484 176.094 0.031 0.000 1.043 103 V CA -1.498 60.819 62.300 0.027 0.000 0.925 103 V CB 1.624 33.465 31.823 0.030 0.000 0.985 103 V HN 0.075 nan 8.190 nan 0.000 0.466 104 P HA 0.272 nan 4.420 nan 0.000 0.271 104 P C -0.780 176.540 177.300 0.035 0.000 1.216 104 P CA 0.177 63.294 63.100 0.028 0.000 0.771 104 P CB 0.836 32.549 31.700 0.022 0.000 0.864 105 V N 2.945 122.884 119.914 0.041 0.000 3.102 105 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 105 V C 0.115 176.246 176.094 0.061 0.000 1.135 105 V CA -0.405 61.926 62.300 0.051 0.000 1.022 105 V CB 2.246 34.103 31.823 0.056 0.000 1.056 105 V HN 0.867 nan 8.190 nan 0.000 0.436 106 C N 0.580 119.925 119.300 0.074 0.000 3.236 106 C HA 0.783 5.243 4.460 -0.000 0.000 0.312 106 C C 0.128 175.184 174.990 0.111 0.000 1.374 106 C CA -1.009 58.059 59.018 0.082 0.000 1.455 106 C CB 1.140 28.916 27.740 0.061 0.000 1.834 106 C HN 1.060 nan 8.230 nan 0.000 0.460 107 N N -0.042 118.713 118.700 0.091 0.000 2.667 107 N HA -0.147 4.593 4.740 -0.000 0.000 0.263 107 N C -0.559 175.041 175.510 0.149 0.000 1.038 107 N CA 0.767 53.856 53.050 0.065 0.000 0.749 107 N CB -0.888 37.620 38.487 0.034 0.000 0.892 107 N HN 0.838 nan 8.380 nan 0.000 0.546 108 V N 1.272 121.268 119.914 0.136 0.000 2.546 108 V HA 0.211 4.331 4.120 -0.000 0.000 0.284 108 V C 1.013 177.138 176.094 0.051 0.000 1.050 108 V CA -0.571 61.824 62.300 0.158 0.000 0.981 108 V CB 1.405 33.366 31.823 0.230 0.000 0.990 108 V HN 0.278 nan 8.190 nan 0.000 0.474 109 E N 2.068 122.305 120.200 0.062 0.000 2.366 109 E HA 0.167 4.517 4.350 -0.000 0.000 0.266 109 E C 0.721 177.296 176.600 -0.042 0.000 1.051 109 E CA -0.076 56.303 56.400 -0.035 0.000 0.884 109 E CB 1.180 30.899 29.700 0.032 0.000 1.006 109 E HN 0.664 nan 8.360 nan 0.000 0.417 110 S N 1.453 117.056 115.700 -0.161 0.000 2.456 110 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 110 S C 0.620 175.238 174.600 0.029 0.000 1.035 110 S CA 0.191 58.377 58.200 -0.023 0.000 0.940 110 S CB 0.381 63.480 63.200 -0.169 0.000 0.799 110 S HN 0.368 nan 8.310 nan 0.000 0.508 111 S N 2.028 117.718 115.700 -0.017 0.000 2.557 111 S HA 0.564 5.034 4.470 -0.000 0.000 0.291 111 S C -3.040 171.557 174.600 -0.005 0.000 1.116 111 S CA -1.793 56.406 58.200 -0.002 0.000 0.992 111 S CB 1.726 64.919 63.200 -0.011 0.000 1.028 111 S HN 0.163 nan 8.310 nan 0.000 0.484 112 P HA 0.152 nan 4.420 nan 0.000 0.258 112 P C 0.822 178.122 177.300 0.000 0.000 1.172 112 P CA 1.322 64.423 63.100 0.002 0.000 0.762 112 P CB 0.105 31.804 31.700 -0.001 0.000 0.764 113 G N 3.984 112.789 108.800 0.009 0.000 2.175 113 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 113 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 113 G C 0.528 175.427 174.900 -0.001 0.000 0.982 113 G CA 0.406 45.510 45.100 0.008 0.000 0.641 113 G HN 0.589 nan 8.290 nan 0.000 0.527 114 D N -0.130 120.262 120.400 -0.013 0.000 2.363 114 D HA 0.367 5.007 4.640 -0.000 0.000 0.226 114 D C 1.960 178.226 176.300 -0.058 0.000 1.020 114 D CA 1.220 55.194 54.000 -0.043 0.000 0.892 114 D CB -0.516 40.242 40.800 -0.070 0.000 0.900 114 D HN 1.622 nan 8.370 nan 0.000 0.531 115 G N -1.093 107.695 108.800 -0.020 0.000 2.176 115 G HA2 0.042 4.002 3.960 -0.000 0.000 0.253 115 G HA3 0.042 4.002 3.960 -0.000 0.000 0.253 115 G C 0.743 175.481 174.900 -0.271 0.000 0.979 115 G CA 0.094 45.145 45.100 -0.081 0.000 0.641 115 G HN 1.443 nan 8.290 nan 0.000 0.530 116 G N -1.307 107.394 108.800 -0.166 0.000 3.067 116 G HA2 0.389 4.348 3.960 -0.000 0.000 0.686 116 G HA3 0.389 4.348 3.960 -0.000 0.000 0.686 116 G C 0.005 174.753 174.900 -0.253 0.000 1.119 116 G CA 0.529 45.500 45.100 -0.215 0.000 0.790 116 G HN 0.836 nan 8.290 nan 0.000 0.605 117 K N 0.674 120.875 120.400 -0.332 0.000 2.665 117 K HA 0.211 4.531 4.320 -0.000 0.000 0.197 117 K C 0.790 177.194 176.600 -0.326 0.000 1.463 117 K CA 0.395 56.420 56.287 -0.437 0.000 1.107 117 K CB 0.483 32.523 32.500 -0.767 0.000 1.584 117 K HN 0.454 nan 8.250 nan 0.000 0.558 118 F N 1.850 121.797 119.950 -0.005 0.000 2.378 118 F HA 0.464 4.991 4.527 -0.000 0.000 0.325 118 F C 0.754 176.555 175.800 0.002 0.000 1.097 118 F CA -0.761 57.239 58.000 0.000 0.000 1.079 118 F CB 0.852 39.855 39.000 0.007 0.000 1.240 118 F HN 0.113 nan 8.300 nan 0.000 0.519 119 A N 2.286 125.237 122.820 0.219 0.000 2.060 119 A HA -0.214 4.106 4.320 -0.000 0.000 0.267 119 A C 0.628 178.254 177.584 0.070 0.000 1.378 119 A CA 0.691 52.797 52.037 0.115 0.000 0.733 119 A CB -1.192 17.873 19.000 0.107 0.000 1.188 119 A HN 0.907 nan 8.150 nan 0.000 0.311 120 R N -0.205 120.322 120.500 0.044 0.000 2.555 120 R HA 0.442 4.782 4.340 -0.000 0.000 0.312 120 R C 0.767 177.066 176.300 -0.003 0.000 0.938 120 R CA 0.382 56.487 56.100 0.009 0.000 1.112 120 R CB 0.405 30.693 30.300 -0.019 0.000 1.535 120 R HN 1.222 nan 8.270 nan 0.000 0.525 121 A N 1.527 124.352 122.820 0.008 0.000 2.287 121 A HA 0.433 4.753 4.320 -0.000 0.000 0.273 121 A C 0.268 177.852 177.584 0.000 0.000 1.091 121 A CA -0.244 51.792 52.037 -0.001 0.000 0.817 121 A CB 0.525 19.530 19.000 0.009 0.000 1.069 121 A HN 0.151 nan 8.150 nan 0.000 0.492 122 S N 0.019 115.716 115.700 -0.005 0.000 2.810 122 S HA 0.272 4.742 4.470 -0.000 0.000 0.329 122 S C 1.568 176.169 174.600 0.002 0.000 1.231 122 S CA 1.286 59.484 58.200 -0.003 0.000 1.042 122 S CB -0.334 62.864 63.200 -0.004 0.000 0.756 122 S HN 2.227 nan 8.310 nan 0.000 0.504 123 G N 1.615 110.417 108.800 0.003 0.000 2.216 123 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.269 123 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.269 123 G C 0.437 175.343 174.900 0.010 0.000 0.981 123 G CA 0.661 45.764 45.100 0.005 0.000 0.658 123 G HN 1.405 nan 8.290 nan 0.000 0.539 124 V N -1.567 118.355 119.914 0.014 0.000 3.385 124 V HA 0.817 4.937 4.120 -0.000 0.000 0.301 124 V C -0.014 176.095 176.094 0.024 0.000 1.082 124 V CA -0.104 62.208 62.300 0.019 0.000 1.085 124 V CB 1.616 33.453 31.823 0.024 0.000 1.152 124 V HN 1.536 nan 8.190 nan 0.000 0.465 125 N N -0.480 118.236 118.700 0.027 0.000 2.935 125 N HA 0.680 5.420 4.740 -0.000 0.000 0.248 125 N C -0.989 174.540 175.510 0.032 0.000 1.276 125 N CA -0.129 52.941 53.050 0.033 0.000 0.906 125 N CB 1.390 39.893 38.487 0.026 0.000 1.564 125 N HN 1.190 nan 8.380 nan 0.000 0.500 126 A N 0.256 123.101 122.820 0.041 0.000 2.256 126 A HA 0.747 5.067 4.320 -0.000 0.000 0.318 126 A C -0.714 176.888 177.584 0.029 0.000 1.103 126 A CA -0.339 51.719 52.037 0.035 0.000 0.860 126 A CB 1.182 20.216 19.000 0.057 0.000 1.182 126 A HN 0.715 nan 8.150 nan 0.000 0.501 127 Q N 0.404 120.216 119.800 0.021 0.000 2.397 127 Q HA 0.470 4.810 4.340 -0.000 0.000 0.260 127 Q C -1.529 174.487 176.000 0.027 0.000 1.002 127 Q CA -0.424 55.392 55.803 0.023 0.000 0.716 127 Q CB 1.164 29.912 28.738 0.015 0.000 1.258 127 Q HN 0.703 nan 8.270 nan 0.000 0.477 128 L N 5.117 126.364 121.223 0.041 0.000 2.477 128 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 128 L C -0.682 176.226 176.870 0.062 0.000 1.157 128 L CA 0.932 55.805 54.840 0.055 0.000 0.889 128 L CB 0.136 42.245 42.059 0.083 0.000 1.158 128 L HN 0.978 nan 8.230 nan 0.000 0.473 129 L N 2.726 123.983 121.223 0.057 0.000 2.488 129 L HA 0.265 4.605 4.340 -0.000 0.000 0.186 129 L C 0.603 177.522 176.870 0.083 0.000 1.124 129 L CA 0.153 55.026 54.840 0.054 0.000 0.838 129 L CB -0.160 41.917 42.059 0.029 0.000 1.107 129 L HN 0.547 nan 8.230 nan 0.000 0.494 130 T N -1.243 113.360 114.554 0.082 0.000 2.918 130 T HA 0.475 4.825 4.350 -0.000 0.000 0.286 130 T C -0.965 173.823 174.700 0.148 0.000 1.026 130 T CA -0.382 61.780 62.100 0.104 0.000 1.031 130 T CB 2.158 71.057 68.868 0.052 0.000 1.046 130 T HN 0.020 nan 8.240 nan 0.000 0.479 131 H N 0.314 119.387 119.070 0.004 0.000 3.117 131 H HA 0.802 5.358 4.556 -0.000 0.000 0.288 131 H C -0.314 175.017 175.328 0.005 0.000 1.604 131 H CA -0.261 55.790 56.048 0.005 0.000 1.488 131 H CB 1.317 31.082 29.762 0.004 0.000 1.813 131 H HN 0.671 nan 8.280 nan 0.000 0.817 132 D N -1.536 118.937 120.400 0.121 0.000 3.178 132 D HA -0.033 4.607 4.640 -0.000 0.000 0.301 132 D C -0.219 176.103 176.300 0.037 0.000 1.117 132 D CA -0.451 53.585 54.000 0.060 0.000 0.715 132 D CB 0.508 41.324 40.800 0.026 0.000 1.333 132 D HN 0.585 nan 8.370 nan 0.000 0.473 133 R N 0.183 120.699 120.500 0.027 0.000 2.300 133 R HA 0.227 4.567 4.340 -0.000 0.000 0.199 133 R C 1.237 177.539 176.300 0.004 0.000 0.920 133 R CA 0.397 56.508 56.100 0.018 0.000 1.046 133 R CB 0.303 30.614 30.300 0.019 0.000 0.984 133 R HN 0.272 nan 8.270 nan 0.000 0.493 134 N N -0.461 118.240 118.700 0.001 0.000 2.672 134 N HA 0.028 4.768 4.740 -0.000 0.000 0.229 134 N C -0.098 175.403 175.510 -0.014 0.000 1.043 134 N CA 0.355 53.402 53.050 -0.004 0.000 0.932 134 N CB 0.755 39.242 38.487 0.001 0.000 1.500 134 N HN -0.094 nan 8.380 nan 0.000 0.445 135 V N 0.802 120.707 119.914 -0.016 0.000 2.735 135 V HA 0.773 4.893 4.120 -0.000 0.000 0.310 135 V C -1.471 174.593 176.094 -0.049 0.000 1.061 135 V CA -0.752 61.533 62.300 -0.026 0.000 0.913 135 V CB 1.617 33.433 31.823 -0.012 0.000 1.005 135 V HN 0.249 nan 8.190 nan 0.000 0.428 136 A N 6.157 128.935 122.820 -0.071 0.000 2.267 136 A HA 0.734 5.054 4.320 -0.000 0.000 0.315 136 A C -0.725 176.827 177.584 -0.053 0.000 1.297 136 A CA -0.457 51.512 52.037 -0.114 0.000 0.865 136 A CB 1.060 19.948 19.000 -0.187 0.000 1.165 136 A HN 0.926 nan 8.150 nan 0.000 0.513 137 V N 3.519 123.417 119.914 -0.027 0.000 2.488 137 V HA 0.343 4.463 4.120 -0.000 0.000 0.277 137 V C 0.101 176.191 176.094 -0.007 0.000 1.046 137 V CA -0.095 62.197 62.300 -0.013 0.000 0.986 137 V CB 1.060 32.882 31.823 -0.002 0.000 0.989 137 V HN 0.602 nan 8.190 nan 0.000 0.475 138 V N 4.922 124.827 119.914 -0.015 0.000 2.680 138 V HA 0.465 4.585 4.120 -0.000 0.000 0.309 138 V C -0.094 175.981 176.094 -0.031 0.000 1.052 138 V CA -1.062 61.231 62.300 -0.011 0.000 0.908 138 V CB 2.163 33.986 31.823 0.000 0.000 1.001 138 V HN 0.826 nan 8.190 nan 0.000 0.431 139 K N 4.194 124.581 120.400 -0.022 0.000 2.263 139 K HA 0.582 4.902 4.320 -0.000 0.000 0.272 139 K C -0.860 175.715 176.600 -0.042 0.000 1.033 139 K CA -0.485 55.782 56.287 -0.034 0.000 0.884 139 K CB 0.792 33.282 32.500 -0.018 0.000 1.107 139 K HN 0.567 nan 8.250 nan 0.000 0.460 140 L N 5.777 126.952 121.223 -0.080 0.000 2.466 140 L HA 0.228 4.568 4.340 -0.000 0.000 0.257 140 L C -1.077 175.764 176.870 -0.047 0.000 1.189 140 L CA -1.855 52.932 54.840 -0.087 0.000 0.813 140 L CB 0.574 42.517 42.059 -0.194 0.000 1.118 140 L HN 0.582 nan 8.230 nan 0.000 0.471 141 P HA -0.181 nan 4.420 nan 0.000 0.220 141 P C 1.246 178.538 177.300 -0.013 0.000 1.144 141 P CA 1.337 64.433 63.100 -0.007 0.000 0.800 141 P CB 0.070 31.776 31.700 0.010 0.000 0.772 142 S N -1.750 113.933 115.700 -0.028 0.000 2.489 142 S HA 0.205 4.675 4.470 -0.000 0.000 0.228 142 S C 1.745 176.330 174.600 -0.026 0.000 0.995 142 S CA 0.907 59.093 58.200 -0.024 0.000 0.934 142 S CB -0.950 62.230 63.200 -0.034 0.000 0.771 142 S HN 0.316 nan 8.310 nan 0.000 0.522 143 G N 0.881 109.661 108.800 -0.033 0.000 2.201 143 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.212 143 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.212 143 G C -0.157 174.721 174.900 -0.038 0.000 0.994 143 G CA 0.071 45.154 45.100 -0.028 0.000 0.644 143 G HN 0.766 nan 8.290 nan 0.000 0.508 144 E N 1.234 121.400 120.200 -0.057 0.000 2.373 144 E HA 0.449 4.799 4.350 -0.000 0.000 0.267 144 E C 0.491 177.046 176.600 -0.075 0.000 1.032 144 E CA -0.556 55.803 56.400 -0.067 0.000 0.889 144 E CB 0.215 29.861 29.700 -0.090 0.000 0.984 144 E HN 0.133 nan 8.360 nan 0.000 0.425 145 M N 3.901 123.465 119.600 -0.059 0.000 2.105 145 M HA 0.225 4.705 4.480 -0.000 0.000 0.350 145 M C -0.408 175.851 176.300 -0.068 0.000 1.308 145 M CA -0.353 54.915 55.300 -0.053 0.000 1.108 145 M CB 0.480 33.061 32.600 -0.032 0.000 1.622 145 M HN 0.316 nan 8.290 nan 0.000 0.468 146 K N 3.202 123.553 120.400 -0.082 0.000 2.274 146 K HA 0.420 4.740 4.320 -0.000 0.000 0.262 146 K C -0.759 175.814 176.600 -0.045 0.000 0.961 146 K CA -0.322 55.910 56.287 -0.091 0.000 0.833 146 K CB 1.169 33.561 32.500 -0.179 0.000 1.102 146 K HN 0.488 nan 8.250 nan 0.000 0.436 147 R N 4.244 124.728 120.500 -0.026 0.000 2.216 147 R HA 0.378 4.718 4.340 -0.000 0.000 0.332 147 R C -0.560 175.744 176.300 0.006 0.000 1.056 147 R CA -0.281 55.813 56.100 -0.011 0.000 0.901 147 R CB 0.393 30.689 30.300 -0.007 0.000 1.039 147 R HN 0.465 nan 8.270 nan 0.000 0.456 148 L N 1.340 122.566 121.223 0.006 0.000 2.341 148 L HA 0.301 4.641 4.340 -0.000 0.000 0.267 148 L C -0.059 176.811 176.870 0.000 0.000 1.009 148 L CA -1.074 53.781 54.840 0.025 0.000 0.819 148 L CB 1.953 44.041 42.059 0.049 0.000 1.323 148 L HN 0.504 nan 8.230 nan 0.000 0.425 149 D N 3.670 124.076 120.400 0.009 0.000 2.450 149 D HA 0.028 4.668 4.640 -0.000 0.000 0.247 149 D C -1.602 174.682 176.300 -0.026 0.000 1.162 149 D CA -1.239 52.757 54.000 -0.007 0.000 0.879 149 D CB 1.609 42.410 40.800 0.002 0.000 1.163 149 D HN 0.269 nan 8.370 nan 0.000 0.472 150 P HA -0.156 nan 4.420 nan 0.000 0.228 150 P C 0.898 178.165 177.300 -0.054 0.000 1.151 150 P CA 0.709 63.756 63.100 -0.088 0.000 0.770 150 P CB 0.479 32.116 31.700 -0.106 0.000 0.786 151 Q N -0.627 119.155 119.800 -0.029 0.000 2.444 151 Q HA 0.052 4.392 4.340 -0.000 0.000 0.206 151 Q C 0.136 176.127 176.000 -0.015 0.000 0.948 151 Q CA 0.050 55.842 55.803 -0.019 0.000 0.946 151 Q CB -1.132 27.599 28.738 -0.012 0.000 1.027 151 Q HN 0.160 nan 8.270 nan 0.000 0.513 152 C N 2.334 121.628 119.300 -0.010 0.000 2.627 152 C HA 0.282 4.742 4.460 -0.000 0.000 0.404 152 C C 0.486 175.475 174.990 -0.003 0.000 1.340 152 C CA -0.592 58.430 59.018 0.006 0.000 1.758 152 C CB -0.580 27.177 27.740 0.028 0.000 2.501 152 C HN 0.374 nan 8.230 nan 0.000 0.588 153 R N 2.258 122.751 120.500 -0.011 0.000 2.582 153 R HA 0.630 4.970 4.340 -0.000 0.000 0.271 153 R C 0.027 176.293 176.300 -0.056 0.000 1.078 153 R CA -0.041 56.013 56.100 -0.077 0.000 1.127 153 R CB 0.571 30.772 30.300 -0.165 0.000 1.038 153 R HN 0.850 nan 8.270 nan 0.000 0.500 154 A N 0.777 123.530 122.820 -0.113 0.000 2.588 154 A HA 0.547 4.867 4.320 -0.000 0.000 0.290 154 A C -1.101 176.454 177.584 -0.048 0.000 1.136 154 A CA -0.707 51.329 52.037 -0.002 0.000 0.681 154 A CB 2.055 21.085 19.000 0.051 0.000 1.282 154 A HN 0.532 nan 8.150 nan 0.000 0.421 155 T N 1.275 115.866 114.554 0.061 0.000 2.823 155 T HA 0.548 4.898 4.350 -0.000 0.000 0.279 155 T C -0.080 174.650 174.700 0.050 0.000 0.998 155 T CA -0.097 62.037 62.100 0.057 0.000 0.994 155 T CB 0.669 69.614 68.868 0.128 0.000 0.960 155 T HN 0.440 nan 8.240 nan 0.000 0.448 156 I N 2.972 123.562 120.570 0.033 0.000 2.496 156 I HA 0.510 4.680 4.170 -0.000 0.000 0.285 156 I C 1.125 177.261 176.117 0.031 0.000 1.080 156 I CA 0.566 61.885 61.300 0.031 0.000 1.404 156 I CB 0.295 38.308 38.000 0.022 0.000 1.403 156 I HN 0.942 nan 8.210 nan 0.000 0.539 157 G N 4.441 113.259 108.800 0.030 0.000 2.462 157 G HA2 0.029 3.989 3.960 -0.000 0.000 0.685 157 G HA3 0.029 3.989 3.960 -0.000 0.000 0.685 157 G C -0.866 174.051 174.900 0.028 0.000 1.295 157 G CA -0.514 44.601 45.100 0.025 0.000 0.941 157 G HN 0.831 nan 8.290 nan 0.000 0.554 158 V N -1.684 118.243 119.914 0.023 0.000 2.716 158 V HA 0.841 4.961 4.120 -0.000 0.000 0.304 158 V C 1.121 177.227 176.094 0.020 0.000 1.053 158 V CA -0.743 61.570 62.300 0.022 0.000 0.984 158 V CB 1.458 33.290 31.823 0.016 0.000 1.021 158 V HN 1.438 nan 8.190 nan 0.000 0.467 159 V N 3.192 123.119 119.914 0.020 0.000 2.872 159 V HA 0.413 4.533 4.120 -0.000 0.000 0.307 159 V C 1.244 177.343 176.094 0.009 0.000 1.072 159 V CA 0.686 62.995 62.300 0.015 0.000 1.148 159 V CB 0.525 32.355 31.823 0.012 0.000 0.954 159 V HN 1.404 nan 8.190 nan 0.000 0.490 160 A N 3.393 126.216 122.820 0.005 0.000 2.310 160 A HA 0.562 4.882 4.320 -0.000 0.000 0.260 160 A C 1.566 179.150 177.584 0.000 0.000 1.112 160 A CA 0.319 52.357 52.037 0.003 0.000 0.804 160 A CB -0.469 18.533 19.000 0.002 0.000 1.081 160 A HN 2.267 nan 8.150 nan 0.000 0.499 161 G N -1.413 107.387 108.800 0.001 0.000 2.148 161 G HA2 0.041 4.001 3.960 -0.000 0.000 0.254 161 G HA3 0.041 4.001 3.960 -0.000 0.000 0.254 161 G C 0.977 175.874 174.900 -0.005 0.000 0.981 161 G CA 0.691 45.791 45.100 -0.000 0.000 0.670 161 G HN 2.055 nan 8.290 nan 0.000 0.528 162 G N -1.052 107.746 108.800 -0.003 0.000 2.464 162 G HA2 0.466 4.426 3.960 -0.000 0.000 0.231 162 G HA3 0.466 4.426 3.960 -0.000 0.000 0.231 162 G C 1.557 176.451 174.900 -0.010 0.000 1.267 162 G CA 1.554 46.651 45.100 -0.004 0.000 0.863 162 G HN 1.966 nan 8.290 nan 0.000 0.559 163 G N 1.034 109.827 108.800 -0.012 0.000 2.179 163 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 163 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 163 G C 1.354 176.234 174.900 -0.032 0.000 0.977 163 G CA 0.931 46.020 45.100 -0.019 0.000 0.641 163 G HN 0.917 nan 8.290 nan 0.000 0.533 164 R N 0.066 120.546 120.500 -0.034 0.000 2.120 164 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 164 R C 2.218 178.469 176.300 -0.083 0.000 1.123 164 R CA 2.019 58.086 56.100 -0.056 0.000 0.975 164 R CB -0.472 29.803 30.300 -0.041 0.000 0.866 164 R HN 0.353 nan 8.270 nan 0.000 0.446 165 T N 1.030 115.553 114.554 -0.052 0.000 3.072 165 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 165 T C 0.697 175.365 174.700 -0.054 0.000 1.127 165 T CA 0.898 62.970 62.100 -0.047 0.000 1.107 165 T CB -0.091 68.774 68.868 -0.006 0.000 0.910 165 T HN 0.317 nan 8.240 nan 0.000 0.513 166 D N 1.041 121.408 120.400 -0.054 0.000 2.224 166 D HA 0.009 4.649 4.640 -0.000 0.000 0.205 166 D C 1.009 177.272 176.300 -0.061 0.000 0.965 166 D CA 0.876 54.849 54.000 -0.045 0.000 0.852 166 D CB 0.175 40.954 40.800 -0.035 0.000 0.947 166 D HN 0.370 nan 8.370 nan 0.000 0.494 167 K N 1.837 122.175 120.400 -0.103 0.000 2.183 167 K HA 0.245 4.565 4.320 -0.000 0.000 0.274 167 K C -2.394 174.105 176.600 -0.169 0.000 1.009 167 K CA -1.544 54.672 56.287 -0.119 0.000 0.888 167 K CB 1.635 34.055 32.500 -0.133 0.000 1.078 167 K HN -0.156 nan 8.250 nan 0.000 0.459 168 P HA 0.061 nan 4.420 nan 0.000 0.274 168 P C 0.013 177.263 177.300 -0.083 0.000 1.237 168 P CA -0.203 62.869 63.100 -0.046 0.000 0.793 168 P CB 0.479 32.196 31.700 0.029 0.000 0.977 169 F N 0.305 120.261 119.950 0.011 0.000 2.325 169 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 169 F C 2.151 177.965 175.800 0.022 0.000 1.090 169 F CA 0.915 58.921 58.000 0.009 0.000 1.392 169 F CB -0.355 38.643 39.000 -0.003 0.000 1.053 169 F HN 0.044 nan 8.300 nan 0.000 0.521 170 V N -1.572 118.462 119.914 0.200 0.000 0.456 170 V HA -0.430 3.690 4.120 -0.000 0.000 0.092 170 V C 0.239 176.411 176.094 0.131 0.000 2.503 170 V CA 2.273 64.650 62.300 0.128 0.000 3.694 170 V CB -1.635 30.239 31.823 0.085 0.000 0.970 170 V HN 0.475 nan 8.190 nan 0.000 1.019 171 K N -0.548 119.945 120.400 0.155 0.000 2.482 171 K HA 0.916 5.236 4.320 -0.000 0.000 0.257 171 K C 0.698 177.378 176.600 0.134 0.000 0.969 171 K CA -0.219 56.145 56.287 0.128 0.000 0.842 171 K CB 2.394 34.956 32.500 0.103 0.000 1.359 171 K HN 0.291 nan 8.250 nan 0.000 0.441 172 A N 1.775 124.679 122.820 0.139 0.000 1.892 172 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 172 A C 2.087 179.755 177.584 0.141 0.000 1.188 172 A CA 2.381 54.546 52.037 0.212 0.000 0.631 172 A CB -1.643 17.502 19.000 0.242 0.000 0.822 172 A HN 0.979 nan 8.150 nan 0.000 0.447 173 G N -0.138 108.715 108.800 0.087 0.000 2.469 173 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 173 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 173 G C 1.408 176.338 174.900 0.050 0.000 1.150 173 G CA 1.264 46.366 45.100 0.004 0.000 0.763 173 G HN 0.565 nan 8.290 nan 0.000 0.561 174 N N 0.456 119.253 118.700 0.161 0.000 2.142 174 N HA -0.045 4.695 4.740 -0.000 0.000 0.186 174 N C 2.136 177.721 175.510 0.125 0.000 1.023 174 N CA 0.698 53.909 53.050 0.269 0.000 0.852 174 N CB -0.262 38.428 38.487 0.338 0.000 0.998 174 N HN 0.119 nan 8.380 nan 0.000 0.424 175 K N 0.888 121.165 120.400 -0.206 0.000 2.009 175 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 175 K C 1.953 178.056 176.600 -0.827 0.000 1.049 175 K CA 1.229 57.025 56.287 -0.818 0.000 0.929 175 K CB -0.845 31.008 32.500 -1.078 0.000 0.714 175 K HN 0.382 nan 8.250 nan 0.000 0.440 176 H N 0.392 118.925 119.070 -0.895 0.000 2.255 176 H HA -0.210 4.346 4.556 -0.000 0.000 0.290 176 H C 2.092 177.199 175.328 -0.368 0.000 1.087 176 H CA 2.553 58.228 56.048 -0.621 0.000 1.213 176 H CB -0.172 29.412 29.762 -0.296 0.000 1.349 176 H HN 0.352 nan 8.280 nan 0.000 0.487 177 H N 0.135 119.209 119.070 0.007 0.000 2.353 177 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 177 H C 2.407 177.689 175.328 -0.078 0.000 1.103 177 H CA 1.644 57.700 56.048 0.013 0.000 1.293 177 H CB -0.281 29.541 29.762 0.100 0.000 1.372 177 H HN 0.468 nan 8.280 nan 0.000 0.501 178 K N 0.199 120.613 120.400 0.023 0.000 2.025 178 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 178 K C 2.190 178.732 176.600 -0.096 0.000 1.049 178 K CA 0.958 57.254 56.287 0.015 0.000 0.933 178 K CB 0.014 32.570 32.500 0.094 0.000 0.714 178 K HN -0.006 nan 8.250 nan 0.000 0.438 179 M N 1.675 121.107 119.600 -0.279 0.000 2.202 179 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 179 M C 1.859 178.060 176.300 -0.164 0.000 1.063 179 M CA 1.589 56.723 55.300 -0.277 0.000 1.097 179 M CB -0.152 32.153 32.600 -0.491 0.000 1.382 179 M HN 0.023 nan 8.290 nan 0.000 0.413 180 K N -0.685 119.590 120.400 -0.207 0.000 2.360 180 K HA -0.024 4.296 4.320 -0.000 0.000 0.201 180 K C 1.135 177.714 176.600 -0.035 0.000 1.046 180 K CA 1.240 57.443 56.287 -0.140 0.000 0.945 180 K CB -0.040 32.358 32.500 -0.170 0.000 0.750 180 K HN 0.356 nan 8.250 nan 0.000 0.464 181 A N 0.562 123.386 122.820 0.008 0.000 2.379 181 A HA 0.175 4.495 4.320 -0.000 0.000 0.236 181 A C -0.125 177.549 177.584 0.151 0.000 1.272 181 A CA -0.261 51.832 52.037 0.094 0.000 0.886 181 A CB 0.144 19.218 19.000 0.122 0.000 0.962 181 A HN 0.013 nan 8.150 nan 0.000 0.504 182 R N -1.389 119.159 120.500 0.080 0.000 2.888 182 R HA 0.476 4.816 4.340 -0.000 0.000 0.266 182 R C 0.008 176.353 176.300 0.075 0.000 1.020 182 R CA -0.376 55.788 56.100 0.107 0.000 0.963 182 R CB 1.084 31.421 30.300 0.060 0.000 1.197 182 R HN 0.122 nan 8.270 nan 0.000 0.481 183 G N 0.944 109.803 108.800 0.099 0.000 2.915 183 G HA2 0.368 4.328 3.960 -0.000 0.000 0.298 183 G HA3 0.368 4.328 3.960 -0.000 0.000 0.298 183 G C -0.702 174.259 174.900 0.102 0.000 0.837 183 G CA 0.232 45.385 45.100 0.088 0.000 1.752 183 G HN 0.331 nan 8.290 nan 0.000 0.526 184 T N 0.352 114.955 114.554 0.081 0.000 3.012 184 T HA 0.322 4.672 4.350 -0.000 0.000 0.330 184 T C -0.774 173.969 174.700 0.072 0.000 1.321 184 T CA -0.901 61.263 62.100 0.107 0.000 1.067 184 T CB 2.273 71.200 68.868 0.098 0.000 1.235 184 T HN 0.390 nan 8.240 nan 0.000 0.479 185 K N 1.567 122.020 120.400 0.088 0.000 2.227 185 K HA 0.583 4.903 4.320 -0.000 0.000 0.280 185 K C -1.617 175.063 176.600 0.133 0.000 1.041 185 K CA -0.529 55.756 56.287 -0.002 0.000 0.905 185 K CB 0.625 33.091 32.500 -0.057 0.000 1.068 185 K HN 0.663 nan 8.250 nan 0.000 0.470 186 W N 6.766 128.017 121.300 -0.082 0.000 3.217 186 W HA 0.459 5.119 4.660 -0.000 0.000 0.323 186 W C -2.287 174.198 176.519 -0.056 0.000 1.216 186 W CA -1.487 55.819 57.345 -0.064 0.000 1.194 186 W CB 1.072 30.482 29.460 -0.083 0.000 1.397 186 W HN 0.629 nan 8.180 nan 0.000 0.537 187 P HA 0.304 nan 4.420 nan 0.000 0.286 187 P C -1.177 175.730 177.300 -0.655 0.000 1.293 187 P CA -0.126 61.960 63.100 -1.690 0.000 0.770 187 P CB 0.776 31.584 31.700 -1.486 0.000 1.206 188 N N -0.626 117.796 118.700 -0.464 0.000 2.407 188 N HA 0.293 5.033 4.740 -0.000 0.000 0.277 188 N C -0.772 174.646 175.510 -0.154 0.000 0.995 188 N CA -0.441 52.493 53.050 -0.194 0.000 0.903 188 N CB 1.825 40.270 38.487 -0.072 0.000 1.218 188 N HN 0.082 nan 8.380 nan 0.000 0.487 189 V N 2.778 122.619 119.914 -0.121 0.000 2.465 189 V HA 0.300 4.420 4.120 -0.000 0.000 0.279 189 V C 0.827 176.867 176.094 -0.091 0.000 1.045 189 V CA -0.684 61.556 62.300 -0.101 0.000 0.938 189 V CB 0.765 32.535 31.823 -0.088 0.000 0.986 189 V HN 0.469 nan 8.190 nan 0.000 0.467 190 R N 2.956 123.409 120.500 -0.078 0.000 2.590 190 R HA 0.259 4.599 4.340 -0.000 0.000 0.274 190 R C 1.594 177.810 176.300 -0.139 0.000 1.061 190 R CA 0.623 56.676 56.100 -0.078 0.000 1.081 190 R CB 0.384 30.663 30.300 -0.036 0.000 0.984 190 R HN 0.923 nan 8.270 nan 0.000 0.448 191 G N 1.274 109.917 108.800 -0.261 0.000 2.446 191 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 191 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 191 G C 1.129 175.956 174.900 -0.121 0.000 1.168 191 G CA 0.554 45.317 45.100 -0.561 0.000 0.771 191 G HN 0.417 nan 8.290 nan 0.000 0.551 192 V N 1.221 121.154 119.914 0.031 0.000 3.140 192 V HA 0.006 4.126 4.120 -0.000 0.000 0.269 192 V C 2.729 178.833 176.094 0.017 0.000 1.149 192 V CA 1.544 63.876 62.300 0.053 0.000 1.162 192 V CB -0.305 31.528 31.823 0.017 0.000 0.756 192 V HN 0.495 nan 8.190 nan 0.000 0.523 193 A N -1.456 121.357 122.820 -0.011 0.000 2.387 193 A HA 0.434 4.754 4.320 -0.000 0.000 0.234 193 A C 0.964 178.543 177.584 -0.009 0.000 1.253 193 A CA -0.002 52.029 52.037 -0.011 0.000 0.894 193 A CB -0.045 18.940 19.000 -0.026 0.000 0.963 193 A HN 0.467 nan 8.150 nan 0.000 0.508 194 M N -0.334 119.265 119.600 -0.002 0.000 2.679 194 M HA 0.330 4.810 4.480 -0.000 0.000 0.287 194 M C -0.426 175.895 176.300 0.034 0.000 1.202 194 M CA -0.851 54.456 55.300 0.013 0.000 0.911 194 M CB 0.409 33.020 32.600 0.018 0.000 1.556 194 M HN 0.056 nan 8.290 nan 0.000 0.511 195 N N 0.100 118.822 118.700 0.036 0.000 2.493 195 N HA 0.301 5.041 4.740 -0.000 0.000 0.275 195 N C 0.497 176.037 175.510 0.050 0.000 1.186 195 N CA -0.004 53.067 53.050 0.036 0.000 0.978 195 N CB 1.408 39.910 38.487 0.024 0.000 1.184 195 N HN 0.760 nan 8.380 nan 0.000 0.487 196 A N 1.307 124.152 122.820 0.042 0.000 1.917 196 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 196 A C 2.105 179.708 177.584 0.031 0.000 1.182 196 A CA 1.785 53.847 52.037 0.041 0.000 0.633 196 A CB -0.885 18.130 19.000 0.026 0.000 0.819 196 A HN 0.501 nan 8.150 nan 0.000 0.448 197 V N 0.401 120.328 119.914 0.022 0.000 2.453 197 V HA -0.242 3.878 4.120 -0.000 0.000 0.252 197 V C 1.533 177.635 176.094 0.014 0.000 1.068 197 V CA 2.782 65.089 62.300 0.012 0.000 1.070 197 V CB -0.577 31.252 31.823 0.010 0.000 0.664 197 V HN 0.595 nan 8.190 nan 0.000 0.461 198 D N -2.066 118.355 120.400 0.035 0.000 2.346 198 D HA 0.148 4.788 4.640 -0.000 0.000 0.206 198 D C 0.442 176.799 176.300 0.095 0.000 1.001 198 D CA 0.515 54.545 54.000 0.051 0.000 0.871 198 D CB 0.335 41.169 40.800 0.057 0.000 0.943 198 D HN 0.701 nan 8.370 nan 0.000 0.518 199 H N -1.530 117.521 119.070 -0.031 0.000 3.094 199 H HA 0.143 4.699 4.556 -0.000 0.000 0.346 199 H C -2.132 173.158 175.328 -0.062 0.000 1.238 199 H CA -0.942 55.067 56.048 -0.065 0.000 1.209 199 H CB 2.174 31.902 29.762 -0.056 0.000 1.911 199 H HN -0.341 nan 8.280 nan 0.000 0.540 200 P HA -0.110 nan 4.420 nan 0.000 0.223 200 P C 0.654 178.071 177.300 0.194 0.000 1.144 200 P CA 1.396 64.382 63.100 -0.190 0.000 0.783 200 P CB 0.109 31.580 31.700 -0.382 0.000 0.771 201 F N -0.900 119.215 119.950 0.274 0.000 2.695 201 F HA 0.255 4.782 4.527 -0.000 0.000 0.303 201 F C 1.839 177.676 175.800 0.061 0.000 1.091 201 F CA -0.748 57.345 58.000 0.155 0.000 1.300 201 F CB 0.185 39.288 39.000 0.172 0.000 1.071 201 F HN -0.111 nan 8.300 nan 0.000 0.578 202 G N 0.555 109.515 108.800 0.266 0.000 2.667 202 G HA2 0.421 4.381 3.960 -0.000 0.000 0.250 202 G HA3 0.421 4.381 3.960 -0.000 0.000 0.250 202 G C 0.306 175.246 174.900 0.067 0.000 1.212 202 G CA 0.464 45.643 45.100 0.132 0.000 0.874 202 G HN 0.477 nan 8.290 nan 0.000 0.561 203 G N -1.724 107.101 108.800 0.042 0.000 2.685 203 G HA2 0.566 4.526 3.960 -0.000 0.000 0.387 203 G HA3 0.566 4.526 3.960 -0.000 0.000 0.387 203 G C 0.466 175.377 174.900 0.019 0.000 1.324 203 G CA 0.385 45.500 45.100 0.026 0.000 0.878 203 G HN 2.950 nan 8.290 nan 0.000 0.527 204 G N -2.300 106.518 108.800 0.032 0.000 2.663 204 G HA2 0.464 4.424 3.960 -0.000 0.000 0.686 204 G HA3 0.464 4.424 3.960 -0.000 0.000 0.686 204 G C 1.242 176.186 174.900 0.073 0.000 1.246 204 G CA 0.778 45.919 45.100 0.068 0.000 0.795 204 G HN 2.394 nan 8.290 nan 0.000 0.627 205 G N 0.007 108.857 108.800 0.083 0.000 2.511 205 G HA2 0.390 4.350 3.960 -0.000 0.000 0.217 205 G HA3 0.390 4.350 3.960 -0.000 0.000 0.217 205 G C 0.826 175.757 174.900 0.052 0.000 1.133 205 G CA 1.532 46.663 45.100 0.053 0.000 0.792 205 G HN 1.186 nan 8.290 nan 0.000 0.539 206 R N -0.831 119.722 120.500 0.089 0.000 2.869 206 R HA 0.502 4.842 4.340 -0.000 0.000 0.263 206 R C -1.352 175.046 176.300 0.164 0.000 1.066 206 R CA -0.859 55.288 56.100 0.077 0.000 0.960 206 R CB 0.861 31.169 30.300 0.014 0.000 1.221 206 R HN 0.019 nan 8.270 nan 0.000 0.474 207 Q N 1.131 121.003 119.800 0.120 0.000 2.331 207 Q HA 0.296 4.636 4.340 -0.000 0.000 0.257 207 Q C -1.084 175.029 176.000 0.188 0.000 0.957 207 Q CA -0.389 55.488 55.803 0.124 0.000 0.923 207 Q CB 1.111 29.881 28.738 0.052 0.000 1.212 207 Q HN 0.787 nan 8.270 nan 0.000 0.443 208 H N -0.457 118.584 119.070 -0.048 0.000 3.060 208 H HA 0.447 5.003 4.556 -0.000 0.000 0.330 208 H C -3.039 172.202 175.328 -0.146 0.000 1.305 208 H CA -2.185 53.807 56.048 -0.093 0.000 1.209 208 H CB 0.899 30.617 29.762 -0.074 0.000 1.913 208 H HN 0.291 nan 8.280 nan 0.000 0.534 209 P HA 0.075 nan 4.420 nan 0.000 0.271 209 P C 0.790 177.824 177.300 -0.444 0.000 1.216 209 P CA 0.200 62.915 63.100 -0.641 0.000 0.771 209 P CB 1.408 32.485 31.700 -1.037 0.000 0.864 210 G N 2.952 111.576 108.800 -0.292 0.000 2.509 210 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 210 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 210 G C 0.559 175.416 174.900 -0.071 0.000 1.124 210 G CA 0.500 45.482 45.100 -0.197 0.000 0.776 210 G HN 0.496 nan 8.290 nan 0.000 0.547 211 K N -0.902 119.469 120.400 -0.049 0.000 2.305 211 K HA 0.368 4.688 4.320 -0.000 0.000 0.268 211 K C -2.882 173.709 176.600 -0.017 0.000 1.034 211 K CA -1.702 54.588 56.287 0.006 0.000 0.879 211 K CB 1.051 33.591 32.500 0.067 0.000 1.506 211 K HN -0.234 nan 8.250 nan 0.000 0.425 212 P HA 0.140 nan 4.420 nan 0.000 0.275 212 P C -0.643 176.703 177.300 0.078 0.000 1.227 212 P CA -0.091 63.023 63.100 0.022 0.000 0.781 212 P CB 0.890 32.609 31.700 0.031 0.000 0.906 213 K N 0.390 120.829 120.400 0.066 0.000 2.296 213 K HA 0.053 4.373 4.320 -0.000 0.000 0.200 213 K C 0.622 177.327 176.600 0.175 0.000 1.048 213 K CA 0.545 56.953 56.287 0.202 0.000 0.966 213 K CB -0.033 32.553 32.500 0.144 0.000 0.754 213 K HN 0.367 nan 8.250 nan 0.000 0.466 214 S N 1.746 117.505 115.700 0.100 0.000 2.443 214 S HA 0.117 4.587 4.470 -0.000 0.000 0.284 214 S C -0.217 174.424 174.600 0.068 0.000 1.206 214 S CA -0.343 57.901 58.200 0.074 0.000 1.074 214 S CB 0.132 63.362 63.200 0.049 0.000 0.963 214 S HN 0.116 nan 8.310 nan 0.000 0.501 215 I N 2.987 123.593 120.570 0.060 0.000 2.525 215 I HA 0.433 4.603 4.170 -0.000 0.000 0.301 215 I C 0.403 176.533 176.117 0.022 0.000 0.992 215 I CA -0.233 61.090 61.300 0.038 0.000 1.162 215 I CB 1.838 39.853 38.000 0.024 0.000 1.332 215 I HN 0.548 nan 8.210 nan 0.000 0.458 216 S N 5.504 121.212 115.700 0.013 0.000 2.579 216 S HA 0.195 4.665 4.470 -0.000 0.000 0.275 216 S C 1.349 175.950 174.600 0.002 0.000 1.345 216 S CA -0.108 58.097 58.200 0.008 0.000 1.031 216 S CB 0.672 63.875 63.200 0.005 0.000 0.892 216 S HN 0.700 nan 8.310 nan 0.000 0.529 217 R N 1.833 122.334 120.500 0.003 0.000 2.120 217 R HA -0.023 4.317 4.340 -0.000 0.000 0.234 217 R C 1.105 177.402 176.300 -0.005 0.000 1.123 217 R CA 1.203 57.303 56.100 -0.000 0.000 0.975 217 R CB -0.829 29.473 30.300 0.002 0.000 0.866 217 R HN 0.686 nan 8.270 nan 0.000 0.446 218 N N 0.634 119.331 118.700 -0.005 0.000 2.515 218 N HA -0.010 4.730 4.740 -0.000 0.000 0.185 218 N C 0.284 175.786 175.510 -0.013 0.000 1.109 218 N CA 0.293 53.338 53.050 -0.008 0.000 0.903 218 N CB 0.016 38.499 38.487 -0.006 0.000 0.969 218 N HN 0.089 nan 8.380 nan 0.000 0.450 219 A N 2.833 125.644 122.820 -0.015 0.000 2.531 219 A HA 0.199 4.519 4.320 -0.000 0.000 0.236 219 A C -1.849 175.716 177.584 -0.032 0.000 1.062 219 A CA -0.674 51.349 52.037 -0.024 0.000 0.760 219 A CB -0.144 18.839 19.000 -0.028 0.000 0.995 219 A HN 0.054 nan 8.150 nan 0.000 0.501 220 P HA 0.297 nan 4.420 nan 0.000 0.276 220 P C -2.834 174.433 177.300 -0.056 0.000 1.244 220 P CA -1.693 61.382 63.100 -0.042 0.000 0.801 220 P CB 0.237 31.914 31.700 -0.039 0.000 1.006 221 P HA 0.057 nan 4.420 nan 0.000 0.268 221 P C 0.831 178.082 177.300 -0.080 0.000 1.204 221 P CA 0.935 63.996 63.100 -0.066 0.000 0.768 221 P CB 0.122 31.788 31.700 -0.058 0.000 0.842 222 G N 3.090 111.827 108.800 -0.105 0.000 2.253 222 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.209 222 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.209 222 G C 0.983 175.782 174.900 -0.169 0.000 0.997 222 G CA 0.230 45.255 45.100 -0.126 0.000 0.640 222 G HN 0.629 nan 8.290 nan 0.000 0.496 223 R N 0.503 120.914 120.500 -0.148 0.000 2.507 223 R HA 0.262 4.602 4.340 -0.000 0.000 0.230 223 R C 0.876 177.080 176.300 -0.160 0.000 0.897 223 R CA 0.376 56.377 56.100 -0.164 0.000 1.006 223 R CB 0.163 30.400 30.300 -0.105 0.000 1.341 223 R HN 0.136 nan 8.270 nan 0.000 0.604 224 K N 2.590 122.918 120.400 -0.120 0.000 2.167 224 K HA 0.126 4.446 4.320 -0.000 0.000 0.275 224 K C -0.769 175.763 176.600 -0.113 0.000 1.103 224 K CA -0.128 56.105 56.287 -0.090 0.000 0.963 224 K CB 0.389 32.855 32.500 -0.056 0.000 1.243 224 K HN 0.113 nan 8.250 nan 0.000 0.407 225 V N 0.080 119.906 119.914 -0.147 0.000 3.188 225 V HA 0.885 5.005 4.120 -0.000 0.000 0.305 225 V C 0.227 176.272 176.094 -0.082 0.000 1.232 225 V CA 0.015 62.219 62.300 -0.160 0.000 1.043 225 V CB 1.097 32.704 31.823 -0.360 0.000 1.068 225 V HN 0.874 nan 8.190 nan 0.000 0.439 226 G N 1.521 110.340 108.800 0.032 0.000 2.496 226 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.243 226 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.243 226 G C -0.809 174.175 174.900 0.140 0.000 1.176 226 G CA 0.254 45.489 45.100 0.223 0.000 0.940 226 G HN 1.194 nan 8.290 nan 0.000 0.573 227 D N 1.665 122.148 120.400 0.139 0.000 2.441 227 D HA 0.425 5.065 4.640 -0.000 0.000 0.221 227 D C 0.732 177.069 176.300 0.062 0.000 1.156 227 D CA -0.040 54.012 54.000 0.087 0.000 0.896 227 D CB 0.373 41.221 40.800 0.080 0.000 1.028 227 D HN 0.521 nan 8.370 nan 0.000 0.509 228 I N 1.525 122.123 120.570 0.046 0.000 2.664 228 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 228 I C 1.289 177.422 176.117 0.026 0.000 1.154 228 I CA -0.058 61.260 61.300 0.029 0.000 1.402 228 I CB 0.295 38.307 38.000 0.020 0.000 1.395 228 I HN 0.436 nan 8.210 nan 0.000 0.545 229 A N 4.629 127.463 122.820 0.023 0.000 2.681 229 A HA -0.217 4.103 4.320 -0.000 0.000 0.304 229 A C 0.932 178.528 177.584 0.021 0.000 1.516 229 A CA 0.848 52.897 52.037 0.019 0.000 0.837 229 A CB -2.130 16.878 19.000 0.014 0.000 0.998 229 A HN 0.952 nan 8.150 nan 0.000 0.466 230 S N -0.897 114.819 115.700 0.027 0.000 2.596 230 S HA 0.234 4.704 4.470 -0.000 0.000 0.298 230 S C 0.856 175.468 174.600 0.021 0.000 1.255 230 S CA 0.388 58.604 58.200 0.026 0.000 1.083 230 S CB 0.819 64.039 63.200 0.033 0.000 0.837 230 S HN 0.528 nan 8.310 nan 0.000 0.499 231 K N 2.343 122.754 120.400 0.018 0.000 2.366 231 K HA 0.014 4.334 4.320 -0.000 0.000 0.198 231 K C 0.835 177.444 176.600 0.015 0.000 1.044 231 K CA 0.730 57.025 56.287 0.014 0.000 0.973 231 K CB -0.131 32.376 32.500 0.012 0.000 0.767 231 K HN 0.905 nan 8.250 nan 0.000 0.475 232 R N -1.235 119.275 120.500 0.017 0.000 2.774 232 R HA 0.228 4.568 4.340 -0.000 0.000 0.279 232 R C -1.322 174.990 176.300 0.019 0.000 1.022 232 R CA -0.916 55.194 56.100 0.016 0.000 0.855 232 R CB 0.747 31.055 30.300 0.013 0.000 1.279 232 R HN -0.041 nan 8.270 nan 0.000 0.485 233 T N -2.182 112.383 114.554 0.019 0.000 2.841 233 T HA 0.824 5.173 4.350 -0.000 0.000 0.296 233 T C 0.549 175.259 174.700 0.017 0.000 1.166 233 T CA -0.264 61.849 62.100 0.021 0.000 1.007 233 T CB 1.410 70.292 68.868 0.023 0.000 1.253 233 T HN 1.739 nan 8.240 nan 0.000 0.511 234 G N 0.939 109.750 108.800 0.018 0.000 2.693 234 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.226 234 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.226 234 G C 0.045 174.954 174.900 0.014 0.000 1.354 234 G CA 0.021 45.130 45.100 0.015 0.000 0.873 234 G HN 0.965 nan 8.290 nan 0.000 0.562 235 R N 0.060 120.568 120.500 0.012 0.000 2.509 235 R HA 0.353 4.693 4.340 -0.000 0.000 0.297 235 R C 1.381 177.687 176.300 0.010 0.000 0.951 235 R CA 0.239 56.346 56.100 0.012 0.000 1.103 235 R CB 0.914 31.221 30.300 0.012 0.000 1.283 235 R HN 0.932 nan 8.270 nan 0.000 0.534 236 G N 1.140 109.946 108.800 0.009 0.000 2.432 236 G HA2 0.381 4.341 3.960 -0.000 0.000 0.239 236 G HA3 0.381 4.341 3.960 -0.000 0.000 0.239 236 G C 0.533 175.437 174.900 0.007 0.000 1.291 236 G CA 0.591 45.696 45.100 0.007 0.000 0.863 236 G HN 0.326 nan 8.290 nan 0.000 0.560 237 G N 0.000 108.804 108.800 0.006 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 45.103 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925