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 1jj2_1_A 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 -0.013 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 R N -0.045 120.449 120.500 -0.011 0.000 2.674 2 R HA 0.583 4.923 4.340 -0.000 0.000 0.266 2 R C 0.059 176.346 176.300 -0.020 0.000 1.016 2 R CA -0.962 55.133 56.100 -0.010 0.000 1.062 2 R CB 1.017 31.317 30.300 0.001 0.000 1.142 2 R HN 0.343 nan 8.270 nan 0.000 0.517 3 R N 1.997 122.484 120.500 -0.021 0.000 2.623 3 R HA 0.099 4.439 4.340 -0.000 0.000 0.271 3 R C 0.578 176.859 176.300 -0.032 0.000 1.043 3 R CA -0.019 56.060 56.100 -0.036 0.000 1.083 3 R CB -0.159 30.119 30.300 -0.036 0.000 0.974 3 R HN 0.606 nan 8.270 nan 0.000 0.436 4 I N -1.051 119.486 120.570 -0.055 0.000 2.886 4 I HA 0.023 4.193 4.170 -0.000 0.000 0.299 4 I C 1.660 177.761 176.117 -0.026 0.000 1.044 4 I CA -0.588 60.689 61.300 -0.037 0.000 1.310 4 I CB 0.696 38.636 38.000 -0.100 0.000 1.441 4 I HN 0.585 nan 8.210 nan 0.000 0.578 5 Q N 3.003 122.815 119.800 0.020 0.000 2.133 5 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 5 Q C 1.906 177.861 176.000 -0.075 0.000 0.991 5 Q CA 2.576 58.392 55.803 0.022 0.000 0.867 5 Q CB -0.504 28.286 28.738 0.087 0.000 0.911 5 Q HN 1.062 nan 8.270 nan 0.000 0.417 6 G N -0.269 108.491 108.800 -0.066 0.000 2.479 6 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 6 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 6 G C 1.102 175.906 174.900 -0.161 0.000 1.115 6 G CA 0.786 45.822 45.100 -0.107 0.000 0.757 6 G HN 0.448 nan 8.290 nan 0.000 0.560 7 Q N -0.784 118.928 119.800 -0.146 0.000 2.250 7 Q HA 0.086 4.426 4.340 -0.000 0.000 0.200 7 Q C 2.780 178.660 176.000 -0.199 0.000 0.941 7 Q CA 0.234 55.950 55.803 -0.145 0.000 0.872 7 Q CB 0.067 28.745 28.738 -0.100 0.000 0.965 7 Q HN 0.171 nan 8.270 nan 0.000 0.480 8 R N 0.758 121.117 120.500 -0.235 0.000 2.120 8 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 8 R C 1.987 177.861 176.300 -0.711 0.000 1.123 8 R CA 1.132 57.057 56.100 -0.292 0.000 0.975 8 R CB -0.209 30.028 30.300 -0.106 0.000 0.866 8 R HN 0.150 nan 8.270 nan 0.000 0.446 9 R N -0.900 118.989 120.500 -1.019 0.000 2.097 9 R HA -0.130 4.210 4.340 -0.000 0.000 0.236 9 R C 2.243 178.248 176.300 -0.492 0.000 1.135 9 R CA 1.746 57.162 56.100 -1.140 0.000 0.934 9 R CB -0.907 29.045 30.300 -0.580 0.000 0.846 9 R HN 0.422 nan 8.270 nan 0.000 0.431 10 G N 0.835 109.460 108.800 -0.292 0.000 2.485 10 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.221 10 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.221 10 G C 1.246 176.083 174.900 -0.105 0.000 1.115 10 G CA 0.620 45.630 45.100 -0.151 0.000 0.751 10 G HN 0.339 nan 8.290 nan 0.000 0.567 11 R N 0.080 120.510 120.500 -0.117 0.000 2.293 11 R HA 0.085 4.425 4.340 -0.000 0.000 0.219 11 R C 1.892 178.193 176.300 0.001 0.000 1.091 11 R CA 0.446 56.519 56.100 -0.044 0.000 1.004 11 R CB -0.257 30.027 30.300 -0.027 0.000 0.865 11 R HN 0.392 nan 8.270 nan 0.000 0.469 12 G N 1.868 110.675 108.800 0.011 0.000 2.198 12 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 12 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 12 G C 0.333 175.303 174.900 0.116 0.000 1.025 12 G CA 0.602 45.743 45.100 0.069 0.000 0.769 12 G HN 0.482 nan 8.290 nan 0.000 0.507 13 T N -2.710 111.958 114.554 0.189 0.000 2.766 13 T HA 0.574 4.924 4.350 -0.000 0.000 0.295 13 T C 1.640 176.424 174.700 0.141 0.000 1.024 13 T CA 0.738 62.937 62.100 0.164 0.000 1.018 13 T CB 1.573 70.552 68.868 0.186 0.000 1.002 13 T HN 0.771 nan 8.240 nan 0.000 0.532 14 S N 0.719 116.453 115.700 0.056 0.000 2.378 14 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 14 S C 2.103 176.677 174.600 -0.044 0.000 1.052 14 S CA 2.358 60.562 58.200 0.007 0.000 1.084 14 S CB -1.484 61.706 63.200 -0.016 0.000 0.950 14 S HN 0.868 nan 8.310 nan 0.000 0.440 15 T N 0.722 115.191 114.554 -0.140 0.000 2.737 15 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 15 T C 1.159 175.579 174.700 -0.466 0.000 1.040 15 T CA 1.800 63.676 62.100 -0.373 0.000 1.142 15 T CB -0.456 68.029 68.868 -0.639 0.000 0.861 15 T HN 0.561 nan 8.240 nan 0.000 0.456 16 F N 0.231 120.189 119.950 0.012 0.000 2.749 16 F HA 0.321 4.848 4.527 -0.000 0.000 0.300 16 F C 1.419 177.227 175.800 0.014 0.000 1.103 16 F CA -0.431 57.578 58.000 0.016 0.000 1.342 16 F CB 0.035 39.043 39.000 0.014 0.000 1.098 16 F HN -0.217 nan 8.300 nan 0.000 0.586 17 R N 0.917 121.497 120.500 0.133 0.000 2.615 17 R HA 0.562 4.902 4.340 -0.000 0.000 0.270 17 R C 0.116 176.438 176.300 0.036 0.000 1.081 17 R CA -0.345 55.805 56.100 0.082 0.000 1.154 17 R CB 0.695 31.029 30.300 0.056 0.000 1.063 17 R HN 0.087 nan 8.270 nan 0.000 0.519 18 A N 3.199 126.029 122.820 0.017 0.000 2.340 18 A HA 0.285 4.605 4.320 -0.000 0.000 0.268 18 A C -1.909 175.561 177.584 -0.189 0.000 1.100 18 A CA -1.424 50.585 52.037 -0.045 0.000 0.803 18 A CB 0.171 19.190 19.000 0.032 0.000 1.043 18 A HN 0.539 nan 8.150 nan 0.000 0.488 19 P HA 0.067 nan 4.420 nan 0.000 0.232 19 P C 0.594 177.432 177.300 -0.769 0.000 1.738 19 P CA 0.122 62.994 63.100 -0.381 0.000 0.948 19 P CB -0.101 31.395 31.700 -0.340 0.000 1.943 20 S N 1.489 116.859 115.700 -0.550 0.000 2.389 20 S HA -0.219 4.251 4.470 -0.000 0.000 0.231 20 S C 1.785 176.211 174.600 -0.290 0.000 1.052 20 S CA 1.772 59.683 58.200 -0.482 0.000 1.053 20 S CB -1.088 62.047 63.200 -0.109 0.000 0.886 20 S HN 0.641 nan 8.310 nan 0.000 0.456 21 H N 0.442 119.407 119.070 -0.175 0.000 2.543 21 H HA 0.124 4.680 4.556 -0.000 0.000 0.286 21 H C 1.736 177.030 175.328 -0.056 0.000 1.037 21 H CA 0.970 56.970 56.048 -0.080 0.000 1.250 21 H CB -0.322 29.404 29.762 -0.060 0.000 1.373 21 H HN 0.323 nan 8.280 nan 0.000 0.580 22 R N -0.361 119.758 120.500 -0.635 0.000 2.334 22 R HA 0.165 4.505 4.340 -0.000 0.000 0.216 22 R C -0.179 176.105 176.300 -0.027 0.000 0.905 22 R CA -0.221 55.668 56.100 -0.352 0.000 1.064 22 R CB 0.385 30.416 30.300 -0.449 0.000 1.046 22 R HN 0.289 nan 8.270 nan 0.000 0.508 23 Y N 0.310 120.543 120.300 -0.112 0.000 2.301 23 Y HA 0.045 4.595 4.550 -0.000 0.000 0.328 23 Y C 1.421 177.298 175.900 -0.038 0.000 1.242 23 Y CA -0.628 57.434 58.100 -0.063 0.000 1.323 23 Y CB 1.236 39.665 38.460 -0.052 0.000 1.266 23 Y HN -0.144 nan 8.280 nan 0.000 0.527 24 K N 1.698 122.168 120.400 0.116 0.000 2.054 24 K HA 0.279 4.599 4.320 -0.000 0.000 0.207 24 K C -0.133 176.487 176.600 0.034 0.000 1.031 24 K CA 0.636 56.954 56.287 0.051 0.000 0.952 24 K CB 0.160 32.669 32.500 0.014 0.000 0.775 24 K HN 0.607 nan 8.250 nan 0.000 0.447 25 A N 1.050 123.869 122.820 -0.001 0.000 2.556 25 A HA 0.230 4.550 4.320 -0.000 0.000 0.294 25 A C -1.749 175.816 177.584 -0.031 0.000 1.091 25 A CA -0.689 51.345 52.037 -0.005 0.000 0.704 25 A CB 1.499 20.496 19.000 -0.006 0.000 1.300 25 A HN 0.207 nan 8.150 nan 0.000 0.406 26 D N 2.431 122.818 120.400 -0.021 0.000 2.468 26 D HA 0.281 4.921 4.640 -0.000 0.000 0.218 26 D C -0.434 175.832 176.300 -0.056 0.000 1.155 26 D CA -0.106 53.870 54.000 -0.039 0.000 0.924 26 D CB -0.006 40.781 40.800 -0.021 0.000 1.029 26 D HN 0.465 nan 8.370 nan 0.000 0.515 27 L N 3.487 124.663 121.223 -0.078 0.000 2.698 27 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 27 L C 0.763 177.554 176.870 -0.131 0.000 1.154 27 L CA 0.691 55.478 54.840 -0.088 0.000 0.964 27 L CB -0.053 41.948 42.059 -0.096 0.000 1.272 27 L HN 0.238 nan 8.230 nan 0.000 0.483 28 E N 1.704 121.832 120.200 -0.120 0.000 2.331 28 E HA 0.337 4.687 4.350 -0.000 0.000 0.275 28 E C -1.028 175.504 176.600 -0.115 0.000 0.895 28 E CA -1.044 55.253 56.400 -0.172 0.000 0.753 28 E CB 1.761 31.397 29.700 -0.108 0.000 1.216 28 E HN 0.413 nan 8.360 nan 0.000 0.434 29 H N 1.732 120.782 119.070 -0.033 0.000 2.897 29 H HA 0.085 4.641 4.556 -0.000 0.000 0.347 29 H C 0.421 175.708 175.328 -0.068 0.000 1.068 29 H CA 0.521 56.548 56.048 -0.034 0.000 1.426 29 H CB 0.437 30.182 29.762 -0.029 0.000 1.410 29 H HN 0.221 nan 8.280 nan 0.000 0.597 30 R N 1.892 122.406 120.500 0.024 0.000 2.738 30 R HA 0.090 4.430 4.340 -0.000 0.000 0.268 30 R C 0.150 176.399 176.300 -0.085 0.000 1.062 30 R CA -0.139 55.888 56.100 -0.121 0.000 1.158 30 R CB 0.639 30.722 30.300 -0.361 0.000 1.046 30 R HN 0.531 nan 8.270 nan 0.000 0.493 31 K N 1.355 121.694 120.400 -0.101 0.000 2.211 31 K HA 0.294 4.614 4.320 -0.000 0.000 0.275 31 K C -0.927 175.622 176.600 -0.085 0.000 1.024 31 K CA -0.471 55.774 56.287 -0.069 0.000 0.887 31 K CB 1.719 34.187 32.500 -0.054 0.000 1.084 31 K HN 0.173 nan 8.250 nan 0.000 0.463 32 V N 3.579 123.456 119.914 -0.063 0.000 2.448 32 V HA 0.050 4.170 4.120 -0.000 0.000 0.295 32 V C 0.572 176.645 176.094 -0.035 0.000 1.025 32 V CA -0.675 61.592 62.300 -0.055 0.000 0.859 32 V CB 1.463 33.257 31.823 -0.048 0.000 0.988 32 V HN 0.755 nan 8.190 nan 0.000 0.431 33 E N 2.099 122.281 120.200 -0.030 0.000 2.049 33 E HA -0.089 4.261 4.350 -0.000 0.000 0.198 33 E C 0.659 177.250 176.600 -0.015 0.000 1.007 33 E CA 1.724 58.112 56.400 -0.020 0.000 0.809 33 E CB 0.102 29.793 29.700 -0.016 0.000 0.749 33 E HN 0.798 nan 8.360 nan 0.000 0.450 34 D N -4.969 115.423 120.400 -0.014 0.000 3.056 34 D HA 0.156 4.796 4.640 -0.000 0.000 0.303 34 D C 0.432 176.729 176.300 -0.005 0.000 1.195 34 D CA 0.553 54.547 54.000 -0.009 0.000 0.721 34 D CB 0.069 40.865 40.800 -0.006 0.000 1.276 34 D HN 0.277 nan 8.370 nan 0.000 0.452 35 G N 1.225 110.024 108.800 -0.002 0.000 2.383 35 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.229 35 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.229 35 G C 0.668 175.570 174.900 0.004 0.000 1.089 35 G CA 1.413 46.513 45.100 0.002 0.000 0.640 35 G HN 1.533 nan 8.290 nan 0.000 0.510 36 D N -2.008 118.393 120.400 0.003 0.000 2.384 36 D HA -0.281 4.359 4.640 -0.000 0.000 0.170 36 D C 2.196 178.508 176.300 0.020 0.000 1.010 36 D CA 3.112 57.116 54.000 0.008 0.000 1.035 36 D CB -1.724 39.080 40.800 0.008 0.000 1.093 36 D HN 1.928 nan 8.370 nan 0.000 0.476 37 V N -0.794 119.132 119.914 0.019 0.000 2.481 37 V HA -0.217 3.903 4.120 -0.000 0.000 0.263 37 V C 1.622 177.746 176.094 0.049 0.000 1.108 37 V CA 1.544 63.861 62.300 0.028 0.000 1.113 37 V CB -1.018 30.819 31.823 0.023 0.000 0.684 37 V HN 0.451 nan 8.190 nan 0.000 0.467 38 I N 2.276 122.879 120.570 0.055 0.000 2.752 38 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 38 I C 0.546 176.771 176.117 0.181 0.000 1.180 38 I CA 1.250 62.614 61.300 0.107 0.000 1.404 38 I CB -0.830 37.199 38.000 0.048 0.000 1.389 38 I HN 0.606 nan 8.210 nan 0.000 0.549 39 A N 5.220 128.171 122.820 0.218 0.000 2.527 39 A HA 0.970 5.290 4.320 -0.000 0.000 0.293 39 A C -0.141 177.497 177.584 0.090 0.000 1.117 39 A CA -0.099 52.031 52.037 0.156 0.000 0.723 39 A CB 2.046 21.082 19.000 0.059 0.000 1.313 39 A HN 0.765 nan 8.150 nan 0.000 0.411 40 G N -0.985 107.698 108.800 -0.195 0.000 2.687 40 G HA2 0.626 4.586 3.960 -0.000 0.000 0.291 40 G HA3 0.626 4.586 3.960 -0.000 0.000 0.291 40 G C -1.239 173.459 174.900 -0.335 0.000 1.420 40 G CA -0.311 44.502 45.100 -0.479 0.000 0.796 40 G HN 0.837 nan 8.290 nan 0.000 0.485 41 T N 0.327 114.702 114.554 -0.297 0.000 2.841 41 T HA 0.479 4.829 4.350 -0.000 0.000 0.283 41 T C -0.009 174.585 174.700 -0.177 0.000 1.000 41 T CA -0.331 61.660 62.100 -0.182 0.000 0.977 41 T CB 1.803 70.604 68.868 -0.111 0.000 0.979 41 T HN 0.441 nan 8.240 nan 0.000 0.446 42 V N 4.085 123.921 119.914 -0.129 0.000 2.485 42 V HA 0.046 4.166 4.120 -0.000 0.000 0.287 42 V C 1.127 177.180 176.094 -0.069 0.000 1.022 42 V CA 0.273 62.516 62.300 -0.096 0.000 1.067 42 V CB 0.843 32.627 31.823 -0.065 0.000 0.967 42 V HN 0.848 nan 8.190 nan 0.000 0.479 43 V N 3.090 122.967 119.914 -0.060 0.000 3.431 43 V HA 0.232 4.352 4.120 -0.000 0.000 0.253 43 V C 0.313 176.393 176.094 -0.025 0.000 1.184 43 V CA 0.943 63.219 62.300 -0.040 0.000 1.104 43 V CB 0.302 32.103 31.823 -0.035 0.000 0.799 43 V HN 1.033 nan 8.190 nan 0.000 0.462 44 D N -1.665 118.722 120.400 -0.022 0.000 2.742 44 D HA 0.306 4.946 4.640 -0.000 0.000 0.262 44 D C -1.930 174.365 176.300 -0.008 0.000 1.240 44 D CA -0.397 53.596 54.000 -0.011 0.000 0.752 44 D CB 1.554 42.351 40.800 -0.004 0.000 1.290 44 D HN -0.175 nan 8.370 nan 0.000 0.420 45 I N 2.056 122.625 120.570 -0.001 0.000 2.418 45 I HA 0.377 4.547 4.170 -0.000 0.000 0.287 45 I C 0.103 176.229 176.117 0.015 0.000 1.008 45 I CA -0.454 60.848 61.300 0.003 0.000 1.104 45 I CB 1.263 39.265 38.000 0.003 0.000 1.264 45 I HN 0.373 nan 8.210 nan 0.000 0.438 46 E N 3.271 123.481 120.200 0.018 0.000 2.339 46 E HA 0.394 4.744 4.350 -0.000 0.000 0.262 46 E C -1.126 175.507 176.600 0.054 0.000 0.934 46 E CA -0.943 55.480 56.400 0.039 0.000 0.802 46 E CB 2.249 31.967 29.700 0.030 0.000 1.275 46 E HN 0.502 nan 8.360 nan 0.000 0.427 47 H N 0.579 119.641 119.070 -0.013 0.000 2.548 47 H HA 0.127 4.683 4.556 -0.000 0.000 0.331 47 H C -1.096 174.218 175.328 -0.023 0.000 1.093 47 H CA -0.281 55.757 56.048 -0.017 0.000 1.367 47 H CB 0.920 30.674 29.762 -0.013 0.000 1.455 47 H HN 0.249 nan 8.280 nan 0.000 0.519 48 D N 5.439 125.471 120.400 -0.613 0.000 2.373 48 D HA 0.180 4.820 4.640 -0.000 0.000 0.227 48 D C -1.932 174.003 176.300 -0.608 0.000 1.091 48 D CA -2.616 51.117 54.000 -0.446 0.000 0.840 48 D CB 1.674 42.289 40.800 -0.309 0.000 1.060 48 D HN 0.430 nan 8.370 nan 0.000 0.502 49 P HA -0.009 nan 4.420 nan 0.000 0.225 49 P C 0.594 177.814 177.300 -0.134 0.000 1.148 49 P CA 0.660 63.733 63.100 -0.046 0.000 0.779 49 P CB 0.370 32.163 31.700 0.156 0.000 0.780 50 A N -0.675 121.865 122.820 -0.466 0.000 2.238 50 A HA 0.091 4.411 4.320 -0.000 0.000 0.210 50 A C 1.769 179.142 177.584 -0.352 0.000 1.179 50 A CA 0.461 52.059 52.037 -0.731 0.000 0.827 50 A CB -0.227 17.925 19.000 -1.413 0.000 0.856 50 A HN 0.094 nan 8.150 nan 0.000 0.488 51 R N -1.629 118.704 120.500 -0.277 0.000 2.541 51 R HA 0.233 4.573 4.340 -0.000 0.000 0.332 51 R C 0.154 176.374 176.300 -0.134 0.000 0.951 51 R CA 0.520 56.511 56.100 -0.180 0.000 1.136 51 R CB 0.337 30.530 30.300 -0.178 0.000 1.449 51 R HN 0.214 nan 8.270 nan 0.000 0.531 52 S N 0.519 116.120 115.700 -0.165 0.000 3.581 52 S HA -0.209 4.261 4.470 -0.000 0.000 0.354 52 S C -0.195 174.371 174.600 -0.056 0.000 1.059 52 S CA 0.870 59.047 58.200 -0.039 0.000 1.060 52 S CB -0.995 62.237 63.200 0.053 0.000 0.908 52 S HN 0.649 nan 8.310 nan 0.000 0.475 53 A N 0.618 123.335 122.820 -0.172 0.000 2.556 53 A HA 0.874 5.194 4.320 -0.000 0.000 0.294 53 A C -2.848 174.660 177.584 -0.126 0.000 1.091 53 A CA -1.703 50.278 52.037 -0.095 0.000 0.704 53 A CB 1.428 20.382 19.000 -0.077 0.000 1.300 53 A HN 0.132 nan 8.150 nan 0.000 0.406 54 P HA 0.449 nan 4.420 nan 0.000 0.274 54 P C -0.736 176.533 177.300 -0.051 0.000 1.237 54 P CA -0.078 63.002 63.100 -0.033 0.000 0.793 54 P CB 1.415 33.116 31.700 0.001 0.000 0.977 55 V N 0.392 120.283 119.914 -0.038 0.000 3.087 55 V HA 0.633 4.752 4.120 -0.000 0.000 0.306 55 V C -0.956 175.129 176.094 -0.014 0.000 1.187 55 V CA -0.903 61.376 62.300 -0.034 0.000 0.999 55 V CB 2.273 34.063 31.823 -0.056 0.000 1.049 55 V HN 0.805 nan 8.190 nan 0.000 0.431 56 A N 3.603 126.420 122.820 -0.005 0.000 2.304 56 A HA 0.924 5.244 4.320 -0.000 0.000 0.323 56 A C -0.041 177.543 177.584 0.001 0.000 1.195 56 A CA -0.025 52.010 52.037 -0.004 0.000 0.826 56 A CB 1.356 20.353 19.000 -0.006 0.000 1.184 56 A HN 1.629 nan 8.150 nan 0.000 0.496 57 A N 2.165 124.981 122.820 -0.006 0.000 2.320 57 A HA 0.601 4.921 4.320 -0.000 0.000 0.287 57 A C -0.349 177.215 177.584 -0.034 0.000 1.181 57 A CA -0.238 51.797 52.037 -0.003 0.000 0.831 57 A CB 0.149 19.148 19.000 -0.001 0.000 1.102 57 A HN 1.063 nan 8.150 nan 0.000 0.513 58 V N 2.869 122.760 119.914 -0.038 0.000 2.656 58 V HA 0.361 4.481 4.120 -0.000 0.000 0.307 58 V C -0.121 175.874 176.094 -0.164 0.000 1.051 58 V CA -0.644 61.556 62.300 -0.168 0.000 0.893 58 V CB 1.938 33.572 31.823 -0.314 0.000 0.999 58 V HN 0.966 nan 8.190 nan 0.000 0.426 59 E N 2.989 123.053 120.200 -0.227 0.000 2.113 59 E HA 0.464 4.814 4.350 -0.000 0.000 0.273 59 E C -1.413 175.049 176.600 -0.230 0.000 0.924 59 E CA -0.335 55.995 56.400 -0.117 0.000 0.764 59 E CB 1.391 31.052 29.700 -0.064 0.000 1.104 59 E HN 0.488 nan 8.360 nan 0.000 0.406 60 F N 1.441 121.394 119.950 0.005 0.000 2.377 60 F HA 0.126 4.653 4.527 -0.000 0.000 0.328 60 F C 1.835 177.638 175.800 0.004 0.000 1.094 60 F CA -0.220 57.783 58.000 0.005 0.000 1.093 60 F CB 0.868 39.872 39.000 0.006 0.000 1.214 60 F HN 0.544 nan 8.300 nan 0.000 0.518 61 E N 0.656 120.967 120.200 0.184 0.000 2.086 61 E HA -0.269 4.081 4.350 -0.000 0.000 0.205 61 E C 0.965 177.622 176.600 0.095 0.000 1.027 61 E CA 1.788 58.251 56.400 0.104 0.000 0.830 61 E CB -0.250 29.506 29.700 0.093 0.000 0.751 61 E HN 0.616 nan 8.360 nan 0.000 0.456 62 D N -0.654 119.813 120.400 0.112 0.000 2.494 62 D HA 0.005 4.645 4.640 -0.000 0.000 0.249 62 D C 1.114 177.457 176.300 0.072 0.000 1.223 62 D CA 0.746 54.788 54.000 0.071 0.000 0.865 62 D CB 0.026 40.854 40.800 0.047 0.000 0.974 62 D HN 0.352 nan 8.370 nan 0.000 0.491 63 G N 0.470 109.320 108.800 0.084 0.000 2.284 63 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.261 63 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.261 63 G C 0.056 175.011 174.900 0.092 0.000 0.997 63 G CA 0.221 45.364 45.100 0.071 0.000 0.621 63 G HN 0.488 nan 8.290 nan 0.000 0.534 64 D N 0.700 121.175 120.400 0.124 0.000 2.458 64 D HA 0.365 5.005 4.640 -0.000 0.000 0.243 64 D C 0.670 177.102 176.300 0.219 0.000 1.146 64 D CA 0.407 54.489 54.000 0.137 0.000 0.877 64 D CB 0.981 41.830 40.800 0.082 0.000 1.176 64 D HN 0.345 nan 8.370 nan 0.000 0.461 65 R N 2.745 123.334 120.500 0.149 0.000 2.337 65 R HA 0.348 4.688 4.340 -0.000 0.000 0.319 65 R C -1.049 175.329 176.300 0.130 0.000 0.954 65 R CA -0.498 55.683 56.100 0.134 0.000 0.840 65 R CB 0.532 30.875 30.300 0.071 0.000 1.164 65 R HN 0.343 nan 8.270 nan 0.000 0.472 66 R N 3.584 124.193 120.500 0.182 0.000 2.725 66 R HA 0.472 4.812 4.340 -0.000 0.000 0.277 66 R C -0.662 175.712 176.300 0.123 0.000 0.987 66 R CA -0.979 55.206 56.100 0.141 0.000 0.901 66 R CB 1.942 32.332 30.300 0.151 0.000 1.207 66 R HN 0.348 nan 8.270 nan 0.000 0.463 67 L N 2.459 123.725 121.223 0.072 0.000 2.417 67 L HA 0.438 4.778 4.340 -0.000 0.000 0.268 67 L C -0.061 176.844 176.870 0.058 0.000 1.158 67 L CA -0.156 54.713 54.840 0.047 0.000 0.819 67 L CB 0.657 42.725 42.059 0.016 0.000 1.112 67 L HN 0.456 nan 8.230 nan 0.000 0.458 68 I N 2.425 123.024 120.570 0.049 0.000 2.730 68 I HA 0.181 4.351 4.170 -0.000 0.000 0.298 68 I C -0.713 175.417 176.117 0.022 0.000 1.089 68 I CA -0.978 60.357 61.300 0.059 0.000 1.041 68 I CB 2.505 40.568 38.000 0.105 0.000 1.235 68 I HN 0.299 nan 8.210 nan 0.000 0.423 69 L N 6.512 127.743 121.223 0.013 0.000 2.565 69 L HA 0.325 4.665 4.340 -0.000 0.000 0.275 69 L C 0.168 177.048 176.870 0.017 0.000 1.137 69 L CA -0.004 54.831 54.840 -0.008 0.000 0.915 69 L CB -0.252 41.791 42.059 -0.028 0.000 1.232 69 L HN 0.583 nan 8.230 nan 0.000 0.473 70 A N 8.129 130.951 122.820 0.003 0.000 2.362 70 A HA 0.672 4.992 4.320 -0.000 0.000 0.276 70 A C -2.301 175.288 177.584 0.009 0.000 1.153 70 A CA -1.080 50.963 52.037 0.009 0.000 0.813 70 A CB -0.291 18.709 19.000 -0.001 0.000 1.081 70 A HN 0.692 nan 8.150 nan 0.000 0.507 71 P HA 0.251 nan 4.420 nan 0.000 0.279 71 P C -0.211 177.095 177.300 0.009 0.000 1.276 71 P CA -0.664 62.446 63.100 0.017 0.000 0.801 71 P CB 0.552 32.266 31.700 0.024 0.000 1.127 72 E N 0.081 120.285 120.200 0.008 0.000 2.383 72 E HA 0.317 4.667 4.350 -0.000 0.000 0.264 72 E C 0.592 177.194 176.600 0.004 0.000 1.050 72 E CA 0.304 56.706 56.400 0.004 0.000 0.896 72 E CB -0.425 29.277 29.700 0.003 0.000 0.982 72 E HN 0.715 nan 8.360 nan 0.000 0.424 73 G N 2.310 111.110 108.800 0.001 0.000 2.141 73 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 73 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 73 G C -0.207 174.692 174.900 -0.002 0.000 0.982 73 G CA 0.075 45.175 45.100 -0.000 0.000 0.662 73 G HN 0.460 nan 8.290 nan 0.000 0.527 74 V N 0.477 120.389 119.914 -0.002 0.000 2.427 74 V HA 0.836 4.956 4.120 -0.000 0.000 0.286 74 V C 0.861 176.950 176.094 -0.009 0.000 1.034 74 V CA 0.321 62.618 62.300 -0.006 0.000 0.893 74 V CB 1.522 33.343 31.823 -0.005 0.000 0.982 74 V HN 0.899 nan 8.190 nan 0.000 0.452 75 G N 2.571 111.363 108.800 -0.014 0.000 2.642 75 G HA2 0.586 4.546 3.960 -0.000 0.000 0.293 75 G HA3 0.586 4.546 3.960 -0.000 0.000 0.293 75 G C -0.903 173.984 174.900 -0.021 0.000 1.341 75 G CA -0.782 44.310 45.100 -0.015 0.000 0.916 75 G HN 0.522 nan 8.290 nan 0.000 0.474 76 V N 0.897 120.800 119.914 -0.019 0.000 2.644 76 V HA 0.352 4.472 4.120 -0.000 0.000 0.305 76 V C 1.748 177.826 176.094 -0.026 0.000 1.053 76 V CA 2.086 64.372 62.300 -0.024 0.000 1.186 76 V CB 0.362 32.174 31.823 -0.019 0.000 0.895 76 V HN 2.117 nan 8.190 nan 0.000 0.490 77 G N 3.727 112.507 108.800 -0.034 0.000 2.308 77 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.221 77 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.221 77 G C -0.071 174.806 174.900 -0.038 0.000 1.032 77 G CA 0.051 45.132 45.100 -0.033 0.000 0.623 77 G HN 0.732 nan 8.290 nan 0.000 0.506 78 D N 1.283 121.661 120.400 -0.037 0.000 2.419 78 D HA 0.438 5.078 4.640 -0.000 0.000 0.236 78 D C 0.467 176.734 176.300 -0.054 0.000 1.165 78 D CA 0.604 54.582 54.000 -0.037 0.000 0.882 78 D CB 0.697 41.478 40.800 -0.031 0.000 1.201 78 D HN 0.493 nan 8.370 nan 0.000 0.443 79 E N 1.744 121.916 120.200 -0.047 0.000 2.129 79 E HA 0.325 4.675 4.350 -0.000 0.000 0.268 79 E C -1.053 175.518 176.600 -0.049 0.000 0.900 79 E CA -0.590 55.775 56.400 -0.059 0.000 0.755 79 E CB 0.528 30.203 29.700 -0.042 0.000 1.117 79 E HN 0.342 nan 8.360 nan 0.000 0.410 80 L N 3.371 124.551 121.223 -0.072 0.000 2.344 80 L HA 0.449 4.789 4.340 -0.000 0.000 0.272 80 L C 0.028 176.904 176.870 0.011 0.000 1.035 80 L CA -0.774 54.048 54.840 -0.030 0.000 0.807 80 L CB 1.615 43.654 42.059 -0.034 0.000 1.237 80 L HN 0.524 nan 8.230 nan 0.000 0.442 81 Q N 1.533 121.363 119.800 0.049 0.000 2.372 81 Q HA 0.651 4.991 4.340 -0.000 0.000 0.273 81 Q C -1.516 174.538 176.000 0.090 0.000 1.078 81 Q CA -0.817 55.035 55.803 0.081 0.000 0.806 81 Q CB 3.411 32.176 28.738 0.045 0.000 1.332 81 Q HN 0.319 nan 8.270 nan 0.000 0.435 82 V N 1.017 120.996 119.914 0.108 0.000 2.447 82 V HA 0.900 5.020 4.120 -0.000 0.000 0.292 82 V C -0.038 176.065 176.094 0.016 0.000 1.021 82 V CA -0.365 61.965 62.300 0.051 0.000 0.850 82 V CB 1.346 33.204 31.823 0.058 0.000 1.005 82 V HN 0.955 nan 8.190 nan 0.000 0.426 83 G N 2.520 111.316 108.800 -0.007 0.000 2.321 83 G HA2 0.331 4.291 3.960 -0.000 0.000 0.298 83 G HA3 0.331 4.291 3.960 -0.000 0.000 0.298 83 G C 0.015 174.910 174.900 -0.009 0.000 1.385 83 G CA 0.019 45.114 45.100 -0.009 0.000 0.856 83 G HN 0.356 nan 8.290 nan 0.000 0.584 84 V N 0.220 120.130 119.914 -0.006 0.000 2.332 84 V HA -0.080 4.040 4.120 -0.000 0.000 0.248 84 V C 1.697 177.793 176.094 0.003 0.000 1.055 84 V CA 2.347 64.646 62.300 -0.001 0.000 1.038 84 V CB -0.275 31.548 31.823 0.001 0.000 0.651 84 V HN 0.686 nan 8.190 nan 0.000 0.450 85 D N 0.358 120.761 120.400 0.004 0.000 2.370 85 D HA 0.309 4.949 4.640 -0.000 0.000 0.230 85 D C 0.701 177.006 176.300 0.008 0.000 1.143 85 D CA 0.398 54.401 54.000 0.006 0.000 0.834 85 D CB 0.247 41.051 40.800 0.006 0.000 0.944 85 D HN 0.459 nan 8.370 nan 0.000 0.504 86 A N 0.965 123.789 122.820 0.008 0.000 2.462 86 A HA 0.062 4.382 4.320 -0.000 0.000 0.243 86 A C 0.738 178.327 177.584 0.008 0.000 1.076 86 A CA -0.183 51.861 52.037 0.011 0.000 0.773 86 A CB 0.757 19.763 19.000 0.010 0.000 1.010 86 A HN 0.149 nan 8.150 nan 0.000 0.493 87 E N 0.609 120.814 120.200 0.008 0.000 2.428 87 E HA 0.141 4.491 4.350 -0.000 0.000 0.257 87 E C -0.621 175.982 176.600 0.005 0.000 1.197 87 E CA -0.008 56.395 56.400 0.005 0.000 0.974 87 E CB 0.258 29.961 29.700 0.004 0.000 0.976 87 E HN 0.546 nan 8.360 nan 0.000 0.463 88 I N 2.703 123.275 120.570 0.004 0.000 2.325 88 I HA 0.282 4.452 4.170 -0.000 0.000 0.285 88 I C -0.268 175.852 176.117 0.005 0.000 1.128 88 I CA -0.174 61.129 61.300 0.005 0.000 1.261 88 I CB 0.252 38.253 38.000 0.003 0.000 1.529 88 I HN 0.307 nan 8.210 nan 0.000 0.557 89 A N 5.448 128.271 122.820 0.006 0.000 2.423 89 A HA 0.858 5.178 4.320 -0.000 0.000 0.304 89 A C -2.763 174.825 177.584 0.008 0.000 1.104 89 A CA -1.804 50.236 52.037 0.005 0.000 0.757 89 A CB 1.195 20.196 19.000 0.002 0.000 1.313 89 A HN 0.147 nan 8.150 nan 0.000 0.423 90 P HA 0.318 nan 4.420 nan 0.000 0.266 90 P C 1.010 178.317 177.300 0.012 0.000 1.195 90 P CA 2.094 65.200 63.100 0.011 0.000 0.768 90 P CB 0.703 32.408 31.700 0.009 0.000 0.838 91 G N 1.274 110.086 108.800 0.019 0.000 2.217 91 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.246 91 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.246 91 G C 0.277 175.196 174.900 0.031 0.000 0.990 91 G CA -0.298 44.816 45.100 0.024 0.000 0.627 91 G HN 0.546 nan 8.290 nan 0.000 0.522 92 N N 0.568 119.281 118.700 0.023 0.000 2.492 92 N HA 0.665 5.405 4.740 -0.000 0.000 0.289 92 N C -0.384 175.128 175.510 0.004 0.000 1.133 92 N CA 0.262 53.325 53.050 0.022 0.000 0.961 92 N CB 1.365 39.861 38.487 0.015 0.000 1.186 92 N HN 0.119 nan 8.380 nan 0.000 0.493 93 T N 1.907 116.450 114.554 -0.018 0.000 2.824 93 T HA 0.730 5.080 4.350 -0.000 0.000 0.282 93 T C -0.660 173.979 174.700 -0.102 0.000 0.993 93 T CA -0.648 61.389 62.100 -0.105 0.000 0.967 93 T CB 0.223 68.955 68.868 -0.226 0.000 0.960 93 T HN 0.394 nan 8.240 nan 0.000 0.441 94 L N 0.867 122.029 121.223 -0.102 0.000 2.671 94 L HA 0.749 5.089 4.340 -0.000 0.000 0.259 94 L C -3.022 173.816 176.870 -0.054 0.000 1.021 94 L CA -2.901 51.900 54.840 -0.065 0.000 0.871 94 L CB 1.716 43.761 42.059 -0.023 0.000 1.472 94 L HN 0.254 nan 8.230 nan 0.000 0.410 95 P HA 0.100 nan 4.420 nan 0.000 0.266 95 P C 0.923 178.227 177.300 0.007 0.000 1.195 95 P CA -0.094 62.996 63.100 -0.016 0.000 0.768 95 P CB 1.144 32.839 31.700 -0.007 0.000 0.838 96 L N 2.255 123.474 121.223 -0.006 0.000 2.197 96 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 96 L C 2.534 179.404 176.870 -0.001 0.000 1.095 96 L CA 1.986 56.815 54.840 -0.019 0.000 0.764 96 L CB -0.877 41.136 42.059 -0.077 0.000 0.897 96 L HN 0.433 nan 8.230 nan 0.000 0.436 97 A N -0.396 122.436 122.820 0.019 0.000 1.898 97 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 97 A C 2.071 179.838 177.584 0.305 0.000 1.181 97 A CA 1.305 53.434 52.037 0.154 0.000 0.620 97 A CB -0.236 18.806 19.000 0.071 0.000 0.819 97 A HN 0.342 nan 8.150 nan 0.000 0.442 98 E N -0.039 120.246 120.200 0.141 0.000 2.511 98 E HA 0.051 4.401 4.350 -0.000 0.000 0.196 98 E C 0.115 176.763 176.600 0.080 0.000 1.066 98 E CA 0.117 56.569 56.400 0.086 0.000 0.871 98 E CB -0.131 29.593 29.700 0.041 0.000 0.863 98 E HN 0.463 nan 8.360 nan 0.000 0.520 99 I N 3.821 124.475 120.570 0.140 0.000 2.365 99 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 99 I C -2.125 174.044 176.117 0.087 0.000 1.004 99 I CA -2.644 58.720 61.300 0.106 0.000 1.311 99 I CB 0.770 38.837 38.000 0.112 0.000 1.401 99 I HN -0.254 nan 8.210 nan 0.000 0.491 100 P HA 0.134 nan 4.420 nan 0.000 0.276 100 P C -0.463 176.835 177.300 -0.004 0.000 1.235 100 P CA -0.340 62.726 63.100 -0.057 0.000 0.772 100 P CB 0.562 32.238 31.700 -0.040 0.000 0.871 101 E N 1.446 121.623 120.200 -0.038 0.000 2.437 101 E HA 0.217 4.567 4.350 -0.000 0.000 0.263 101 E C 1.193 177.809 176.600 0.026 0.000 1.030 101 E CA 0.447 56.878 56.400 0.051 0.000 0.934 101 E CB -0.250 29.478 29.700 0.047 0.000 0.943 101 E HN 0.790 nan 8.360 nan 0.000 0.444 102 G N 0.949 109.772 108.800 0.038 0.000 2.175 102 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 102 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 102 G C 0.088 175.001 174.900 0.021 0.000 0.982 102 G CA 0.061 45.175 45.100 0.022 0.000 0.641 102 G HN 0.372 nan 8.290 nan 0.000 0.527 103 V N 1.633 121.565 119.914 0.029 0.000 2.472 103 V HA 0.522 4.642 4.120 -0.000 0.000 0.290 103 V C -1.796 174.315 176.094 0.029 0.000 1.037 103 V CA -1.770 60.546 62.300 0.026 0.000 0.908 103 V CB 1.774 33.613 31.823 0.027 0.000 0.985 103 V HN 0.084 nan 8.190 nan 0.000 0.454 104 P HA 0.334 nan 4.420 nan 0.000 0.271 104 P C -0.897 176.422 177.300 0.031 0.000 1.216 104 P CA 0.112 63.227 63.100 0.025 0.000 0.771 104 P CB 0.848 32.560 31.700 0.019 0.000 0.864 105 V N 2.781 122.717 119.914 0.038 0.000 3.078 105 V HA 0.651 4.771 4.120 -0.000 0.000 0.311 105 V C 0.062 176.192 176.094 0.059 0.000 1.138 105 V CA -0.481 61.848 62.300 0.048 0.000 1.007 105 V CB 2.233 34.087 31.823 0.053 0.000 1.045 105 V HN 0.871 nan 8.190 nan 0.000 0.432 106 C N 0.572 119.916 119.300 0.073 0.000 3.236 106 C HA 0.819 5.279 4.460 -0.000 0.000 0.312 106 C C 0.121 175.182 174.990 0.118 0.000 1.374 106 C CA -0.938 58.130 59.018 0.084 0.000 1.455 106 C CB 1.136 28.912 27.740 0.061 0.000 1.834 106 C HN 1.119 nan 8.230 nan 0.000 0.460 107 N N -0.059 118.701 118.700 0.101 0.000 2.671 107 N HA -0.145 4.595 4.740 -0.000 0.000 0.261 107 N C -0.600 175.018 175.510 0.180 0.000 1.053 107 N CA 0.749 53.848 53.050 0.081 0.000 0.732 107 N CB -0.900 37.620 38.487 0.053 0.000 0.887 107 N HN 0.830 nan 8.380 nan 0.000 0.546 108 V N 1.362 121.376 119.914 0.167 0.000 2.498 108 V HA 0.190 4.310 4.120 -0.000 0.000 0.279 108 V C 1.016 177.179 176.094 0.116 0.000 1.048 108 V CA -0.552 61.870 62.300 0.203 0.000 0.967 108 V CB 1.369 33.355 31.823 0.271 0.000 0.988 108 V HN 0.284 nan 8.190 nan 0.000 0.473 109 E N 2.182 122.451 120.200 0.115 0.000 2.383 109 E HA 0.125 4.475 4.350 -0.000 0.000 0.264 109 E C 0.805 177.420 176.600 0.024 0.000 1.050 109 E CA -0.041 56.369 56.400 0.017 0.000 0.896 109 E CB 1.031 30.770 29.700 0.065 0.000 0.982 109 E HN 0.658 nan 8.360 nan 0.000 0.424 110 S N 1.489 117.128 115.700 -0.103 0.000 2.406 110 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 110 S C 0.592 175.235 174.600 0.072 0.000 1.030 110 S CA 0.780 58.995 58.200 0.026 0.000 0.958 110 S CB 0.239 63.362 63.200 -0.128 0.000 0.811 110 S HN 0.532 nan 8.310 nan 0.000 0.489 111 S N 1.643 117.353 115.700 0.017 0.000 2.548 111 S HA 0.552 5.022 4.470 -0.000 0.000 0.276 111 S C -3.254 171.354 174.600 0.014 0.000 1.129 111 S CA -1.494 56.720 58.200 0.022 0.000 0.931 111 S CB 1.877 65.085 63.200 0.013 0.000 1.068 111 S HN 0.142 nan 8.310 nan 0.000 0.480 112 P HA 0.090 nan 4.420 nan 0.000 0.255 112 P C 1.099 178.406 177.300 0.011 0.000 1.141 112 P CA 2.010 65.119 63.100 0.015 0.000 0.767 112 P CB -0.410 31.295 31.700 0.009 0.000 0.726 113 G N 3.874 112.687 108.800 0.020 0.000 2.175 113 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 113 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 113 G C 0.516 175.419 174.900 0.005 0.000 0.982 113 G CA 0.365 45.474 45.100 0.016 0.000 0.641 113 G HN 0.586 nan 8.290 nan 0.000 0.527 114 D N 0.053 120.450 120.400 -0.006 0.000 2.378 114 D HA 0.364 5.004 4.640 -0.000 0.000 0.227 114 D C 1.943 178.208 176.300 -0.057 0.000 1.012 114 D CA 1.130 55.108 54.000 -0.038 0.000 0.905 114 D CB -0.583 40.180 40.800 -0.062 0.000 0.895 114 D HN 1.639 nan 8.370 nan 0.000 0.532 115 G N -1.049 107.738 108.800 -0.022 0.000 2.179 115 G HA2 0.046 4.006 3.960 -0.000 0.000 0.260 115 G HA3 0.046 4.006 3.960 -0.000 0.000 0.260 115 G C 0.720 175.440 174.900 -0.300 0.000 0.977 115 G CA 0.108 45.155 45.100 -0.089 0.000 0.641 115 G HN 1.433 nan 8.290 nan 0.000 0.533 116 G N -1.330 107.358 108.800 -0.185 0.000 3.225 116 G HA2 0.359 4.319 3.960 -0.000 0.000 0.686 116 G HA3 0.359 4.319 3.960 -0.000 0.000 0.686 116 G C 0.054 174.800 174.900 -0.258 0.000 1.105 116 G CA 0.529 45.485 45.100 -0.239 0.000 0.831 116 G HN 0.754 nan 8.290 nan 0.000 0.578 117 K N 0.890 121.090 120.400 -0.332 0.000 2.485 117 K HA 0.235 4.555 4.320 -0.000 0.000 0.200 117 K C 0.760 177.101 176.600 -0.432 0.000 1.352 117 K CA 0.502 56.494 56.287 -0.491 0.000 0.953 117 K CB 0.484 32.474 32.500 -0.850 0.000 1.387 117 K HN 0.455 nan 8.250 nan 0.000 0.512 118 F N 1.690 121.636 119.950 -0.007 0.000 2.399 118 F HA 0.487 5.014 4.527 -0.000 0.000 0.328 118 F C 0.655 176.455 175.800 0.001 0.000 1.084 118 F CA -0.867 57.132 58.000 -0.002 0.000 1.053 118 F CB 0.942 39.944 39.000 0.005 0.000 1.209 118 F HN 0.088 nan 8.300 nan 0.000 0.502 119 A N 2.331 125.279 122.820 0.213 0.000 1.936 119 A HA -0.206 4.114 4.320 -0.000 0.000 0.254 119 A C 0.668 178.291 177.584 0.065 0.000 1.352 119 A CA 0.673 52.777 52.037 0.111 0.000 0.724 119 A CB -1.137 17.925 19.000 0.104 0.000 1.196 119 A HN 0.917 nan 8.150 nan 0.000 0.283 120 R N 0.031 120.553 120.500 0.036 0.000 2.556 120 R HA 0.428 4.768 4.340 -0.000 0.000 0.276 120 R C 0.902 177.195 176.300 -0.012 0.000 0.931 120 R CA 0.395 56.495 56.100 0.000 0.000 1.061 120 R CB 0.300 30.581 30.300 -0.031 0.000 1.432 120 R HN 1.228 nan 8.270 nan 0.000 0.547 121 A N 1.586 124.405 122.820 -0.001 0.000 2.296 121 A HA 0.369 4.689 4.320 -0.000 0.000 0.264 121 A C 0.264 177.844 177.584 -0.007 0.000 1.097 121 A CA -0.193 51.839 52.037 -0.009 0.000 0.811 121 A CB 0.368 19.370 19.000 0.003 0.000 1.072 121 A HN 0.153 nan 8.150 nan 0.000 0.495 122 S N -0.073 115.620 115.700 -0.012 0.000 2.673 122 S HA 0.331 4.801 4.470 -0.000 0.000 0.308 122 S C 1.492 176.091 174.600 -0.003 0.000 1.246 122 S CA 1.122 59.316 58.200 -0.010 0.000 1.077 122 S CB -0.218 62.975 63.200 -0.011 0.000 0.814 122 S HN 2.180 nan 8.310 nan 0.000 0.503 123 G N 1.648 110.447 108.800 -0.001 0.000 2.205 123 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.269 123 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.269 123 G C 0.385 175.290 174.900 0.007 0.000 0.977 123 G CA 0.562 45.664 45.100 0.002 0.000 0.652 123 G HN 1.312 nan 8.290 nan 0.000 0.539 124 V N -1.719 118.201 119.914 0.011 0.000 3.403 124 V HA 0.891 5.011 4.120 -0.000 0.000 0.305 124 V C -0.045 176.062 176.094 0.022 0.000 1.060 124 V CA -0.163 62.147 62.300 0.017 0.000 1.053 124 V CB 1.677 33.514 31.823 0.022 0.000 1.198 124 V HN 1.545 nan 8.190 nan 0.000 0.447 125 N N -0.645 118.070 118.700 0.025 0.000 3.265 125 N HA 0.690 5.430 4.740 -0.000 0.000 0.235 125 N C -0.992 174.535 175.510 0.028 0.000 1.343 125 N CA -0.165 52.903 53.050 0.030 0.000 0.904 125 N CB 1.317 39.818 38.487 0.025 0.000 1.492 125 N HN 1.191 nan 8.380 nan 0.000 0.504 126 A N -0.012 122.829 122.820 0.035 0.000 2.269 126 A HA 0.774 5.094 4.320 -0.000 0.000 0.327 126 A C -0.861 176.735 177.584 0.020 0.000 1.112 126 A CA -0.358 51.693 52.037 0.024 0.000 0.865 126 A CB 1.297 20.320 19.000 0.038 0.000 1.227 126 A HN 0.709 nan 8.150 nan 0.000 0.498 127 Q N 0.244 120.050 119.800 0.009 0.000 2.303 127 Q HA 0.490 4.830 4.340 -0.000 0.000 0.267 127 Q C -1.711 174.297 176.000 0.015 0.000 1.011 127 Q CA -0.399 55.412 55.803 0.013 0.000 0.740 127 Q CB 1.240 29.982 28.738 0.007 0.000 1.250 127 Q HN 0.669 nan 8.270 nan 0.000 0.458 128 L N 5.635 126.876 121.223 0.030 0.000 2.456 128 L HA 0.238 4.578 4.340 -0.000 0.000 0.277 128 L C -0.580 176.321 176.870 0.052 0.000 1.124 128 L CA 0.755 55.619 54.840 0.041 0.000 0.880 128 L CB 0.050 42.153 42.059 0.072 0.000 1.192 128 L HN 0.968 nan 8.230 nan 0.000 0.463 129 L N 2.613 123.859 121.223 0.040 0.000 2.379 129 L HA 0.253 4.593 4.340 -0.000 0.000 0.190 129 L C 0.626 177.538 176.870 0.069 0.000 1.111 129 L CA 0.212 55.077 54.840 0.042 0.000 0.820 129 L CB -0.342 41.728 42.059 0.018 0.000 1.046 129 L HN 0.500 nan 8.230 nan 0.000 0.485 130 T N -1.230 113.360 114.554 0.060 0.000 2.888 130 T HA 0.455 4.805 4.350 -0.000 0.000 0.284 130 T C -0.912 173.845 174.700 0.095 0.000 1.017 130 T CA -0.381 61.766 62.100 0.079 0.000 1.022 130 T CB 2.103 70.992 68.868 0.036 0.000 1.013 130 T HN 0.034 nan 8.240 nan 0.000 0.465 131 H N 0.483 119.553 119.070 0.000 0.000 3.065 131 H HA 0.792 5.348 4.556 -0.000 0.000 0.279 131 H C -0.214 175.114 175.328 0.001 0.000 1.594 131 H CA -0.184 55.864 56.048 0.002 0.000 1.547 131 H CB 1.283 31.046 29.762 0.001 0.000 1.771 131 H HN 0.661 nan 8.280 nan 0.000 0.871 132 D N -1.670 118.802 120.400 0.120 0.000 3.122 132 D HA -0.014 4.625 4.640 -0.000 0.000 0.304 132 D C -0.108 176.219 176.300 0.044 0.000 1.162 132 D CA -0.450 53.586 54.000 0.060 0.000 0.715 132 D CB 0.518 41.329 40.800 0.020 0.000 1.299 132 D HN 0.576 nan 8.370 nan 0.000 0.465 133 R N 0.021 120.539 120.500 0.030 0.000 2.254 133 R HA 0.235 4.575 4.340 -0.000 0.000 0.195 133 R C 1.285 177.589 176.300 0.007 0.000 0.957 133 R CA 0.417 56.531 56.100 0.023 0.000 1.024 133 R CB 0.331 30.644 30.300 0.021 0.000 0.952 133 R HN 0.273 nan 8.270 nan 0.000 0.484 134 N N -0.380 118.321 118.700 0.001 0.000 2.516 134 N HA 0.034 4.774 4.740 -0.000 0.000 0.197 134 N C -0.235 175.266 175.510 -0.016 0.000 1.064 134 N CA 0.359 53.406 53.050 -0.005 0.000 0.866 134 N CB 1.239 39.725 38.487 -0.001 0.000 1.255 134 N HN -0.092 nan 8.380 nan 0.000 0.447 135 V N 0.814 120.714 119.914 -0.023 0.000 2.709 135 V HA 0.757 4.877 4.120 -0.000 0.000 0.308 135 V C -1.520 174.532 176.094 -0.069 0.000 1.062 135 V CA -0.763 61.516 62.300 -0.036 0.000 0.901 135 V CB 1.663 33.472 31.823 -0.023 0.000 1.003 135 V HN 0.168 nan 8.190 nan 0.000 0.425 136 A N 6.104 128.867 122.820 -0.094 0.000 2.273 136 A HA 0.756 5.076 4.320 -0.000 0.000 0.315 136 A C -0.776 176.755 177.584 -0.088 0.000 1.256 136 A CA -0.465 51.480 52.037 -0.154 0.000 0.851 136 A CB 1.220 20.093 19.000 -0.211 0.000 1.172 136 A HN 0.958 nan 8.150 nan 0.000 0.508 137 V N 3.937 123.811 119.914 -0.065 0.000 2.385 137 V HA 0.340 4.460 4.120 -0.000 0.000 0.269 137 V C -0.020 176.052 176.094 -0.037 0.000 1.043 137 V CA -0.195 62.080 62.300 -0.042 0.000 0.906 137 V CB 0.980 32.788 31.823 -0.024 0.000 0.995 137 V HN 0.606 nan 8.190 nan 0.000 0.467 138 V N 5.051 124.938 119.914 -0.046 0.000 2.628 138 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 138 V C -0.004 176.054 176.094 -0.060 0.000 1.045 138 V CA -1.044 61.231 62.300 -0.042 0.000 0.905 138 V CB 2.050 33.851 31.823 -0.038 0.000 0.997 138 V HN 0.839 nan 8.190 nan 0.000 0.436 139 K N 4.743 125.117 120.400 -0.043 0.000 2.281 139 K HA 0.562 4.882 4.320 -0.000 0.000 0.272 139 K C -0.707 175.859 176.600 -0.057 0.000 1.048 139 K CA -0.492 55.765 56.287 -0.050 0.000 0.898 139 K CB 0.632 33.115 32.500 -0.028 0.000 1.128 139 K HN 0.596 nan 8.250 nan 0.000 0.460 140 L N 5.744 126.911 121.223 -0.094 0.000 2.466 140 L HA 0.212 4.552 4.340 -0.000 0.000 0.257 140 L C -1.091 175.751 176.870 -0.046 0.000 1.189 140 L CA -1.851 52.933 54.840 -0.094 0.000 0.813 140 L CB 0.410 42.357 42.059 -0.187 0.000 1.118 140 L HN 0.595 nan 8.230 nan 0.000 0.471 141 P HA -0.162 nan 4.420 nan 0.000 0.221 141 P C 1.311 178.607 177.300 -0.008 0.000 1.145 141 P CA 1.317 64.415 63.100 -0.004 0.000 0.795 141 P CB 0.063 31.771 31.700 0.014 0.000 0.775 142 S N -1.488 114.202 115.700 -0.018 0.000 2.515 142 S HA 0.164 4.634 4.470 -0.000 0.000 0.231 142 S C 1.739 176.328 174.600 -0.019 0.000 0.987 142 S CA 0.976 59.168 58.200 -0.014 0.000 0.936 142 S CB -1.120 62.068 63.200 -0.019 0.000 0.766 142 S HN 0.320 nan 8.310 nan 0.000 0.528 143 G N 0.797 109.580 108.800 -0.028 0.000 2.195 143 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.224 143 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.224 143 G C -0.158 174.720 174.900 -0.037 0.000 0.990 143 G CA 0.098 45.182 45.100 -0.026 0.000 0.639 143 G HN 0.789 nan 8.290 nan 0.000 0.514 144 E N 0.997 121.164 120.200 -0.055 0.000 2.383 144 E HA 0.462 4.812 4.350 -0.000 0.000 0.264 144 E C 0.456 177.008 176.600 -0.080 0.000 1.050 144 E CA -0.585 55.775 56.400 -0.067 0.000 0.896 144 E CB 0.216 29.865 29.700 -0.085 0.000 0.982 144 E HN 0.116 nan 8.360 nan 0.000 0.424 145 M N 3.924 123.484 119.600 -0.067 0.000 2.077 145 M HA 0.225 4.705 4.480 -0.000 0.000 0.348 145 M C -0.457 175.793 176.300 -0.083 0.000 1.252 145 M CA -0.443 54.819 55.300 -0.064 0.000 1.096 145 M CB 0.354 32.929 32.600 -0.041 0.000 1.568 145 M HN 0.304 nan 8.290 nan 0.000 0.456 146 K N 3.409 123.743 120.400 -0.110 0.000 2.206 146 K HA 0.432 4.752 4.320 -0.000 0.000 0.264 146 K C -0.677 175.874 176.600 -0.081 0.000 0.967 146 K CA -0.302 55.908 56.287 -0.128 0.000 0.844 146 K CB 1.134 33.488 32.500 -0.244 0.000 1.099 146 K HN 0.478 nan 8.250 nan 0.000 0.441 147 R N 4.401 124.867 120.500 -0.056 0.000 2.202 147 R HA 0.423 4.763 4.340 -0.000 0.000 0.334 147 R C -0.547 175.742 176.300 -0.019 0.000 1.036 147 R CA -0.432 55.648 56.100 -0.035 0.000 0.878 147 R CB 0.478 30.763 30.300 -0.024 0.000 1.067 147 R HN 0.438 nan 8.270 nan 0.000 0.457 148 L N 1.173 122.385 121.223 -0.017 0.000 2.354 148 L HA 0.316 4.655 4.340 -0.000 0.000 0.264 148 L C -0.066 176.798 176.870 -0.009 0.000 1.008 148 L CA -1.126 53.719 54.840 0.008 0.000 0.819 148 L CB 2.089 44.168 42.059 0.034 0.000 1.339 148 L HN 0.515 nan 8.230 nan 0.000 0.420 149 D N 3.664 124.067 120.400 0.005 0.000 2.450 149 D HA 0.020 4.660 4.640 -0.000 0.000 0.247 149 D C -1.594 174.692 176.300 -0.023 0.000 1.162 149 D CA -1.090 52.906 54.000 -0.007 0.000 0.879 149 D CB 1.619 42.422 40.800 0.005 0.000 1.163 149 D HN 0.277 nan 8.370 nan 0.000 0.472 150 P HA -0.153 nan 4.420 nan 0.000 0.228 150 P C 0.898 178.175 177.300 -0.038 0.000 1.151 150 P CA 0.720 63.773 63.100 -0.078 0.000 0.770 150 P CB 0.476 32.122 31.700 -0.090 0.000 0.786 151 Q N -0.634 119.156 119.800 -0.017 0.000 2.451 151 Q HA 0.048 4.388 4.340 -0.000 0.000 0.206 151 Q C 0.267 176.266 176.000 -0.001 0.000 0.947 151 Q CA 0.112 55.911 55.803 -0.007 0.000 0.937 151 Q CB -1.039 27.698 28.738 -0.002 0.000 1.025 151 Q HN 0.166 nan 8.270 nan 0.000 0.511 152 C N 2.351 121.654 119.300 0.005 0.000 2.648 152 C HA 0.213 4.673 4.460 -0.000 0.000 0.415 152 C C 0.564 175.563 174.990 0.015 0.000 1.366 152 C CA -0.499 58.533 59.018 0.024 0.000 1.756 152 C CB -0.634 27.136 27.740 0.049 0.000 2.549 152 C HN 0.371 nan 8.230 nan 0.000 0.597 153 R N 2.110 122.616 120.500 0.011 0.000 2.615 153 R HA 0.652 4.992 4.340 -0.000 0.000 0.270 153 R C -0.004 176.271 176.300 -0.041 0.000 1.081 153 R CA -0.085 55.979 56.100 -0.061 0.000 1.154 153 R CB 0.691 30.901 30.300 -0.150 0.000 1.063 153 R HN 0.857 nan 8.270 nan 0.000 0.519 154 A N 0.677 123.426 122.820 -0.118 0.000 2.602 154 A HA 0.530 4.850 4.320 -0.000 0.000 0.290 154 A C -1.116 176.425 177.584 -0.071 0.000 1.114 154 A CA -0.679 51.353 52.037 -0.009 0.000 0.683 154 A CB 2.090 21.120 19.000 0.050 0.000 1.281 154 A HN 0.527 nan 8.150 nan 0.000 0.416 155 T N 1.453 116.035 114.554 0.045 0.000 2.797 155 T HA 0.522 4.872 4.350 -0.000 0.000 0.279 155 T C -0.006 174.720 174.700 0.044 0.000 0.991 155 T CA -0.085 62.042 62.100 0.045 0.000 0.979 155 T CB 0.534 69.474 68.868 0.121 0.000 0.943 155 T HN 0.441 nan 8.240 nan 0.000 0.444 156 I N 3.227 123.814 120.570 0.028 0.000 2.556 156 I HA 0.471 4.641 4.170 -0.000 0.000 0.284 156 I C 1.173 177.307 176.117 0.029 0.000 1.114 156 I CA 0.689 62.005 61.300 0.027 0.000 1.418 156 I CB 0.036 38.047 38.000 0.019 0.000 1.394 156 I HN 0.935 nan 8.210 nan 0.000 0.552 157 G N 4.481 113.297 108.800 0.028 0.000 2.462 157 G HA2 0.064 4.024 3.960 -0.000 0.000 0.685 157 G HA3 0.064 4.024 3.960 -0.000 0.000 0.685 157 G C -0.907 174.009 174.900 0.027 0.000 1.295 157 G CA -0.530 44.585 45.100 0.024 0.000 0.941 157 G HN 0.815 nan 8.290 nan 0.000 0.554 158 V N -1.796 118.131 119.914 0.021 0.000 2.713 158 V HA 0.848 4.968 4.120 -0.000 0.000 0.307 158 V C 1.063 177.167 176.094 0.018 0.000 1.052 158 V CA -0.887 61.425 62.300 0.020 0.000 0.967 158 V CB 1.475 33.307 31.823 0.014 0.000 1.019 158 V HN 1.384 nan 8.190 nan 0.000 0.459 159 V N 3.145 123.069 119.914 0.017 0.000 2.763 159 V HA 0.375 4.495 4.120 -0.000 0.000 0.306 159 V C 1.474 177.570 176.094 0.004 0.000 1.059 159 V CA 0.917 63.224 62.300 0.011 0.000 1.138 159 V CB 0.508 32.335 31.823 0.006 0.000 0.940 159 V HN 1.294 nan 8.190 nan 0.000 0.489 160 G N 2.200 111.000 108.800 -0.001 0.000 2.667 160 G HA2 0.453 4.413 3.960 -0.000 0.000 0.250 160 G HA3 0.453 4.413 3.960 -0.000 0.000 0.250 160 G C 1.015 175.911 174.900 -0.006 0.000 1.212 160 G CA 0.183 45.281 45.100 -0.003 0.000 0.874 160 G HN 1.915 nan 8.290 nan 0.000 0.561 161 G N -1.553 107.244 108.800 -0.005 0.000 2.143 161 G HA2 0.101 4.061 3.960 -0.000 0.000 0.249 161 G HA3 0.101 4.061 3.960 -0.000 0.000 0.249 161 G C 0.897 175.792 174.900 -0.008 0.000 0.981 161 G CA 0.579 45.675 45.100 -0.005 0.000 0.665 161 G HN 1.731 nan 8.290 nan 0.000 0.528 162 G N -1.028 107.769 108.800 -0.006 0.000 2.474 162 G HA2 0.477 4.437 3.960 -0.000 0.000 0.233 162 G HA3 0.477 4.437 3.960 -0.000 0.000 0.233 162 G C 1.544 176.437 174.900 -0.012 0.000 1.278 162 G CA 1.595 46.691 45.100 -0.007 0.000 0.861 162 G HN 1.955 nan 8.290 nan 0.000 0.567 163 G N 1.025 109.817 108.800 -0.014 0.000 2.176 163 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 163 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 163 G C 1.352 176.231 174.900 -0.035 0.000 0.979 163 G CA 0.937 46.024 45.100 -0.021 0.000 0.641 163 G HN 0.904 nan 8.290 nan 0.000 0.530 164 R N 0.044 120.522 120.500 -0.036 0.000 2.117 164 R HA -0.088 4.252 4.340 -0.000 0.000 0.243 164 R C 2.330 178.576 176.300 -0.090 0.000 1.143 164 R CA 2.180 58.246 56.100 -0.057 0.000 0.968 164 R CB -0.504 29.772 30.300 -0.040 0.000 0.863 164 R HN 0.355 nan 8.270 nan 0.000 0.444 165 T N 0.980 115.497 114.554 -0.062 0.000 3.072 165 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 165 T C 0.645 175.304 174.700 -0.069 0.000 1.127 165 T CA 1.019 63.081 62.100 -0.064 0.000 1.107 165 T CB -0.131 68.727 68.868 -0.017 0.000 0.910 165 T HN 0.333 nan 8.240 nan 0.000 0.513 166 D N 1.049 121.412 120.400 -0.062 0.000 2.219 166 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 166 D C 0.994 177.253 176.300 -0.068 0.000 0.970 166 D CA 0.898 54.867 54.000 -0.050 0.000 0.851 166 D CB 0.121 40.899 40.800 -0.038 0.000 0.943 166 D HN 0.360 nan 8.370 nan 0.000 0.488 167 K N 1.743 122.076 120.400 -0.111 0.000 2.183 167 K HA 0.242 4.562 4.320 -0.000 0.000 0.274 167 K C -2.408 174.079 176.600 -0.187 0.000 1.009 167 K CA -1.596 54.614 56.287 -0.127 0.000 0.888 167 K CB 1.567 33.985 32.500 -0.137 0.000 1.078 167 K HN -0.137 nan 8.250 nan 0.000 0.459 168 P HA 0.058 nan 4.420 nan 0.000 0.274 168 P C 0.042 177.280 177.300 -0.104 0.000 1.231 168 P CA -0.190 62.866 63.100 -0.073 0.000 0.790 168 P CB 0.495 32.203 31.700 0.015 0.000 0.951 169 F N 0.505 120.466 119.950 0.019 0.000 2.407 169 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 169 F C 2.139 177.957 175.800 0.030 0.000 1.097 169 F CA 0.967 58.978 58.000 0.018 0.000 1.422 169 F CB -0.311 38.695 39.000 0.010 0.000 1.067 169 F HN 0.050 nan 8.300 nan 0.000 0.539 170 V N -1.643 118.391 119.914 0.200 0.000 0.489 170 V HA -0.436 3.684 4.120 -0.000 0.000 0.092 170 V C 0.339 176.514 176.094 0.136 0.000 2.367 170 V CA 2.290 64.669 62.300 0.131 0.000 3.630 170 V CB -1.602 30.274 31.823 0.088 0.000 0.914 170 V HN 0.481 nan 8.190 nan 0.000 0.957 171 K N -0.246 120.250 120.400 0.159 0.000 2.443 171 K HA 0.915 5.235 4.320 -0.000 0.000 0.251 171 K C 0.720 177.408 176.600 0.146 0.000 0.972 171 K CA -0.200 56.168 56.287 0.134 0.000 0.833 171 K CB 2.450 35.013 32.500 0.106 0.000 1.317 171 K HN 0.334 nan 8.250 nan 0.000 0.441 172 A N 1.787 124.699 122.820 0.153 0.000 1.917 172 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 172 A C 2.081 179.773 177.584 0.181 0.000 1.182 172 A CA 2.259 54.441 52.037 0.241 0.000 0.633 172 A CB -1.581 17.570 19.000 0.252 0.000 0.819 172 A HN 0.975 nan 8.150 nan 0.000 0.448 173 G N -0.161 108.701 108.800 0.104 0.000 2.469 173 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 173 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 173 G C 1.389 176.317 174.900 0.046 0.000 1.136 173 G CA 1.250 46.358 45.100 0.013 0.000 0.759 173 G HN 0.559 nan 8.290 nan 0.000 0.562 174 N N 0.393 119.178 118.700 0.142 0.000 2.216 174 N HA -0.024 4.716 4.740 -0.000 0.000 0.183 174 N C 2.116 177.673 175.510 0.078 0.000 1.017 174 N CA 0.593 53.785 53.050 0.236 0.000 0.861 174 N CB -0.234 38.442 38.487 0.314 0.000 0.986 174 N HN 0.135 nan 8.380 nan 0.000 0.428 175 K N 0.689 120.945 120.400 -0.239 0.000 2.009 175 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 175 K C 1.891 177.995 176.600 -0.826 0.000 1.049 175 K CA 1.123 56.905 56.287 -0.843 0.000 0.929 175 K CB -0.672 31.183 32.500 -1.075 0.000 0.714 175 K HN 0.368 nan 8.250 nan 0.000 0.440 176 H N 0.408 118.964 119.070 -0.856 0.000 2.267 176 H HA -0.209 4.347 4.556 -0.000 0.000 0.291 176 H C 2.093 177.186 175.328 -0.391 0.000 1.094 176 H CA 2.491 58.164 56.048 -0.625 0.000 1.227 176 H CB -0.103 29.465 29.762 -0.323 0.000 1.351 176 H HN 0.340 nan 8.280 nan 0.000 0.483 177 H N 0.054 119.149 119.070 0.041 0.000 2.387 177 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 177 H C 2.388 177.678 175.328 -0.063 0.000 1.099 177 H CA 1.593 57.664 56.048 0.038 0.000 1.315 177 H CB -0.223 29.593 29.762 0.090 0.000 1.380 177 H HN 0.471 nan 8.280 nan 0.000 0.513 178 K N 0.199 120.601 120.400 0.004 0.000 2.031 178 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 178 K C 2.122 178.652 176.600 -0.117 0.000 1.049 178 K CA 0.873 57.154 56.287 -0.011 0.000 0.939 178 K CB 0.046 32.566 32.500 0.033 0.000 0.717 178 K HN -0.022 nan 8.250 nan 0.000 0.438 179 M N 1.709 121.124 119.600 -0.308 0.000 2.202 179 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 179 M C 1.835 178.024 176.300 -0.185 0.000 1.063 179 M CA 1.540 56.657 55.300 -0.305 0.000 1.097 179 M CB -0.168 32.111 32.600 -0.535 0.000 1.382 179 M HN 0.039 nan 8.290 nan 0.000 0.413 180 K N -0.772 119.501 120.400 -0.212 0.000 2.362 180 K HA -0.003 4.317 4.320 -0.000 0.000 0.200 180 K C 1.110 177.685 176.600 -0.041 0.000 1.046 180 K CA 1.148 57.353 56.287 -0.138 0.000 0.952 180 K CB 0.008 32.427 32.500 -0.134 0.000 0.753 180 K HN 0.340 nan 8.250 nan 0.000 0.466 181 A N 0.621 123.441 122.820 -0.001 0.000 2.423 181 A HA 0.180 4.500 4.320 -0.000 0.000 0.246 181 A C -0.045 177.619 177.584 0.134 0.000 1.278 181 A CA -0.284 51.801 52.037 0.080 0.000 0.903 181 A CB 0.192 19.267 19.000 0.125 0.000 0.997 181 A HN 0.009 nan 8.150 nan 0.000 0.510 182 R N -1.407 119.132 120.500 0.065 0.000 2.888 182 R HA 0.478 4.818 4.340 -0.000 0.000 0.266 182 R C 0.060 176.399 176.300 0.066 0.000 1.020 182 R CA -0.311 55.847 56.100 0.096 0.000 0.963 182 R CB 1.109 31.440 30.300 0.052 0.000 1.197 182 R HN 0.122 nan 8.270 nan 0.000 0.481 183 G N 0.891 109.746 108.800 0.093 0.000 3.064 183 G HA2 0.313 4.273 3.960 -0.000 0.000 0.286 183 G HA3 0.313 4.273 3.960 -0.000 0.000 0.286 183 G C -0.630 174.332 174.900 0.103 0.000 0.834 183 G CA 0.235 45.387 45.100 0.085 0.000 1.856 183 G HN 0.301 nan 8.290 nan 0.000 0.559 184 T N 0.218 114.822 114.554 0.083 0.000 2.923 184 T HA 0.392 4.742 4.350 -0.000 0.000 0.311 184 T C -0.727 174.027 174.700 0.090 0.000 1.183 184 T CA -0.808 61.361 62.100 0.114 0.000 1.020 184 T CB 2.362 71.285 68.868 0.092 0.000 1.165 184 T HN 0.358 nan 8.240 nan 0.000 0.482 185 K N 1.631 122.111 120.400 0.133 0.000 2.234 185 K HA 0.584 4.904 4.320 -0.000 0.000 0.277 185 K C -1.687 175.010 176.600 0.162 0.000 1.038 185 K CA -0.585 55.729 56.287 0.045 0.000 0.888 185 K CB 0.649 33.171 32.500 0.037 0.000 1.091 185 K HN 0.660 nan 8.250 nan 0.000 0.467 186 W N 6.692 127.945 121.300 -0.078 0.000 3.217 186 W HA 0.467 5.127 4.660 -0.000 0.000 0.323 186 W C -2.304 174.175 176.519 -0.067 0.000 1.216 186 W CA -1.483 55.822 57.345 -0.067 0.000 1.194 186 W CB 1.101 30.506 29.460 -0.092 0.000 1.397 186 W HN 0.624 nan 8.180 nan 0.000 0.537 187 P HA 0.284 nan 4.420 nan 0.000 0.286 187 P C -1.193 175.760 177.300 -0.580 0.000 1.293 187 P CA -0.097 62.120 63.100 -1.472 0.000 0.770 187 P CB 0.790 31.648 31.700 -1.404 0.000 1.206 188 N N -0.497 117.936 118.700 -0.446 0.000 2.443 188 N HA 0.272 5.012 4.740 -0.000 0.000 0.269 188 N C -0.694 174.724 175.510 -0.153 0.000 0.985 188 N CA -0.458 52.481 53.050 -0.185 0.000 0.921 188 N CB 1.858 40.303 38.487 -0.070 0.000 1.195 188 N HN 0.091 nan 8.380 nan 0.000 0.492 189 V N 2.747 122.590 119.914 -0.118 0.000 2.498 189 V HA 0.243 4.363 4.120 -0.000 0.000 0.279 189 V C 0.928 176.968 176.094 -0.090 0.000 1.048 189 V CA -0.584 61.656 62.300 -0.100 0.000 0.967 189 V CB 0.635 32.408 31.823 -0.083 0.000 0.988 189 V HN 0.473 nan 8.190 nan 0.000 0.473 190 R N 2.968 123.420 120.500 -0.079 0.000 2.590 190 R HA 0.252 4.592 4.340 -0.000 0.000 0.274 190 R C 1.590 177.803 176.300 -0.145 0.000 1.061 190 R CA 0.601 56.652 56.100 -0.081 0.000 1.081 190 R CB 0.373 30.651 30.300 -0.038 0.000 0.984 190 R HN 0.927 nan 8.270 nan 0.000 0.448 191 G N 1.223 109.858 108.800 -0.275 0.000 2.440 191 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 191 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 191 G C 1.104 175.898 174.900 -0.177 0.000 1.154 191 G CA 0.516 45.258 45.100 -0.597 0.000 0.767 191 G HN 0.412 nan 8.290 nan 0.000 0.552 192 V N 1.146 121.057 119.914 -0.004 0.000 3.026 192 V HA 0.043 4.163 4.120 -0.000 0.000 0.265 192 V C 2.773 178.873 176.094 0.010 0.000 1.121 192 V CA 1.493 63.818 62.300 0.041 0.000 1.142 192 V CB -0.210 31.631 31.823 0.030 0.000 0.730 192 V HN 0.480 nan 8.190 nan 0.000 0.503 193 A N -1.300 121.509 122.820 -0.018 0.000 2.308 193 A HA 0.403 4.723 4.320 -0.000 0.000 0.217 193 A C 1.029 178.605 177.584 -0.013 0.000 1.216 193 A CA 0.067 52.096 52.037 -0.014 0.000 0.864 193 A CB -0.088 18.896 19.000 -0.027 0.000 0.902 193 A HN 0.473 nan 8.150 nan 0.000 0.499 194 M N -0.363 119.230 119.600 -0.011 0.000 2.679 194 M HA 0.315 4.795 4.480 -0.000 0.000 0.287 194 M C -0.334 175.983 176.300 0.029 0.000 1.202 194 M CA -0.816 54.487 55.300 0.006 0.000 0.911 194 M CB 0.334 32.940 32.600 0.010 0.000 1.556 194 M HN 0.053 nan 8.290 nan 0.000 0.511 195 N N 0.066 118.786 118.700 0.033 0.000 2.493 195 N HA 0.297 5.037 4.740 -0.000 0.000 0.275 195 N C 0.495 176.035 175.510 0.050 0.000 1.186 195 N CA 0.005 53.075 53.050 0.035 0.000 0.978 195 N CB 1.407 39.908 38.487 0.025 0.000 1.184 195 N HN 0.756 nan 8.380 nan 0.000 0.487 196 A N 1.194 124.039 122.820 0.042 0.000 1.917 196 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 196 A C 2.088 179.694 177.584 0.037 0.000 1.182 196 A CA 1.700 53.764 52.037 0.045 0.000 0.633 196 A CB -0.818 18.199 19.000 0.029 0.000 0.819 196 A HN 0.495 nan 8.150 nan 0.000 0.448 197 V N 0.252 120.182 119.914 0.027 0.000 2.568 197 V HA -0.211 3.909 4.120 -0.000 0.000 0.253 197 V C 1.523 177.628 176.094 0.019 0.000 1.072 197 V CA 2.720 65.030 62.300 0.017 0.000 1.084 197 V CB -0.560 31.270 31.823 0.013 0.000 0.676 197 V HN 0.573 nan 8.190 nan 0.000 0.469 198 D N -1.895 118.529 120.400 0.040 0.000 2.346 198 D HA 0.151 4.790 4.640 -0.000 0.000 0.206 198 D C 0.464 176.823 176.300 0.098 0.000 1.001 198 D CA 0.556 54.588 54.000 0.054 0.000 0.871 198 D CB 0.300 41.134 40.800 0.057 0.000 0.943 198 D HN 0.714 nan 8.370 nan 0.000 0.518 199 H N -1.588 117.468 119.070 -0.024 0.000 3.094 199 H HA 0.147 4.703 4.556 -0.000 0.000 0.346 199 H C -2.125 173.182 175.328 -0.035 0.000 1.238 199 H CA -0.971 55.045 56.048 -0.053 0.000 1.209 199 H CB 2.238 31.967 29.762 -0.055 0.000 1.911 199 H HN -0.335 nan 8.280 nan 0.000 0.540 200 P HA -0.112 nan 4.420 nan 0.000 0.223 200 P C 0.686 178.180 177.300 0.323 0.000 1.144 200 P CA 1.368 64.431 63.100 -0.063 0.000 0.783 200 P CB 0.141 31.706 31.700 -0.225 0.000 0.771 201 F N -0.718 119.435 119.950 0.339 0.000 2.727 201 F HA 0.246 4.773 4.527 -0.000 0.000 0.302 201 F C 1.784 177.619 175.800 0.057 0.000 1.097 201 F CA -0.746 57.352 58.000 0.164 0.000 1.330 201 F CB 0.250 39.338 39.000 0.146 0.000 1.084 201 F HN -0.105 nan 8.300 nan 0.000 0.578 202 G N 0.524 109.490 108.800 0.276 0.000 2.606 202 G HA2 0.440 4.400 3.960 -0.000 0.000 0.252 202 G HA3 0.440 4.400 3.960 -0.000 0.000 0.252 202 G C 0.240 175.179 174.900 0.066 0.000 1.206 202 G CA 0.475 45.653 45.100 0.130 0.000 0.861 202 G HN 0.454 nan 8.290 nan 0.000 0.561 203 G N -1.573 107.250 108.800 0.039 0.000 2.685 203 G HA2 0.571 4.531 3.960 -0.000 0.000 0.387 203 G HA3 0.571 4.531 3.960 -0.000 0.000 0.387 203 G C 0.428 175.337 174.900 0.015 0.000 1.324 203 G CA 0.379 45.493 45.100 0.023 0.000 0.878 203 G HN 2.933 nan 8.290 nan 0.000 0.527 204 G N -2.238 106.580 108.800 0.030 0.000 2.690 204 G HA2 0.458 4.418 3.960 -0.000 0.000 0.686 204 G HA3 0.458 4.418 3.960 -0.000 0.000 0.686 204 G C 1.266 176.213 174.900 0.079 0.000 1.277 204 G CA 0.789 45.931 45.100 0.071 0.000 0.799 204 G HN 2.407 nan 8.290 nan 0.000 0.613 205 G N 0.060 108.913 108.800 0.089 0.000 2.572 205 G HA2 0.387 4.347 3.960 -0.000 0.000 0.216 205 G HA3 0.387 4.347 3.960 -0.000 0.000 0.216 205 G C 0.816 175.747 174.900 0.052 0.000 1.133 205 G CA 1.594 46.726 45.100 0.055 0.000 0.791 205 G HN 1.237 nan 8.290 nan 0.000 0.538 206 R N -1.127 119.426 120.500 0.089 0.000 2.831 206 R HA 0.492 4.832 4.340 -0.000 0.000 0.266 206 R C -1.407 174.993 176.300 0.167 0.000 1.051 206 R CA -0.880 55.264 56.100 0.073 0.000 0.943 206 R CB 0.853 31.155 30.300 0.004 0.000 1.228 206 R HN -0.003 nan 8.270 nan 0.000 0.467 207 Q N 1.047 120.920 119.800 0.121 0.000 2.322 207 Q HA 0.293 4.633 4.340 -0.000 0.000 0.256 207 Q C -1.165 174.953 176.000 0.197 0.000 0.960 207 Q CA -0.262 55.619 55.803 0.130 0.000 0.934 207 Q CB 1.012 29.784 28.738 0.056 0.000 1.200 207 Q HN 0.770 nan 8.270 nan 0.000 0.435 208 H N -0.077 118.965 119.070 -0.047 0.000 3.060 208 H HA 0.458 5.014 4.556 -0.000 0.000 0.330 208 H C -3.037 172.205 175.328 -0.143 0.000 1.305 208 H CA -2.107 53.886 56.048 -0.091 0.000 1.209 208 H CB 0.821 30.538 29.762 -0.075 0.000 1.913 208 H HN 0.292 nan 8.280 nan 0.000 0.534 209 P HA 0.099 nan 4.420 nan 0.000 0.275 209 P C 0.766 177.779 177.300 -0.478 0.000 1.228 209 P CA 0.215 62.931 63.100 -0.641 0.000 0.786 209 P CB 1.606 32.623 31.700 -1.139 0.000 0.927 210 G N 3.106 111.711 108.800 -0.325 0.000 2.453 210 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 210 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 210 G C 0.613 175.451 174.900 -0.103 0.000 1.201 210 G CA 0.725 45.708 45.100 -0.196 0.000 0.784 210 G HN 0.487 nan 8.290 nan 0.000 0.545 211 K N 0.065 120.427 120.400 -0.062 0.000 2.400 211 K HA 0.403 4.723 4.320 -0.000 0.000 0.249 211 K C -2.494 174.076 176.600 -0.050 0.000 1.069 211 K CA -1.710 54.567 56.287 -0.018 0.000 0.965 211 K CB 0.642 33.166 32.500 0.041 0.000 1.365 211 K HN -0.029 nan 8.250 nan 0.000 0.539 212 P HA 0.129 nan 4.420 nan 0.000 0.278 212 P C -0.679 176.645 177.300 0.040 0.000 1.238 212 P CA -0.161 62.935 63.100 -0.006 0.000 0.794 212 P CB 0.897 32.606 31.700 0.014 0.000 0.955 213 K N 0.125 120.546 120.400 0.034 0.000 2.288 213 K HA 0.056 4.376 4.320 -0.000 0.000 0.201 213 K C 0.593 177.298 176.600 0.174 0.000 1.048 213 K CA 0.586 56.976 56.287 0.173 0.000 0.956 213 K CB -0.058 32.525 32.500 0.138 0.000 0.746 213 K HN 0.357 nan 8.250 nan 0.000 0.461 214 S N 1.695 117.453 115.700 0.098 0.000 2.430 214 S HA 0.140 4.610 4.470 -0.000 0.000 0.282 214 S C -0.247 174.395 174.600 0.070 0.000 1.186 214 S CA -0.411 57.834 58.200 0.076 0.000 1.060 214 S CB 0.251 63.480 63.200 0.049 0.000 0.966 214 S HN 0.106 nan 8.310 nan 0.000 0.501 215 I N 3.121 123.729 120.570 0.064 0.000 2.460 215 I HA 0.378 4.548 4.170 -0.000 0.000 0.298 215 I C 0.435 176.567 176.117 0.024 0.000 0.989 215 I CA -0.144 61.182 61.300 0.043 0.000 1.173 215 I CB 1.761 39.780 38.000 0.032 0.000 1.338 215 I HN 0.564 nan 8.210 nan 0.000 0.456 216 S N 5.743 121.452 115.700 0.017 0.000 2.573 216 S HA 0.135 4.605 4.470 -0.000 0.000 0.277 216 S C 1.446 176.048 174.600 0.004 0.000 1.346 216 S CA -0.088 58.118 58.200 0.010 0.000 1.034 216 S CB 0.601 63.805 63.200 0.007 0.000 0.879 216 S HN 0.698 nan 8.310 nan 0.000 0.528 217 R N 2.095 122.597 120.500 0.004 0.000 2.120 217 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 217 R C 1.140 177.438 176.300 -0.004 0.000 1.123 217 R CA 1.376 57.476 56.100 0.001 0.000 0.975 217 R CB -0.960 29.341 30.300 0.002 0.000 0.866 217 R HN 0.697 nan 8.270 nan 0.000 0.446 218 N N 0.611 119.308 118.700 -0.004 0.000 2.521 218 N HA -0.011 4.729 4.740 -0.000 0.000 0.188 218 N C 0.225 175.728 175.510 -0.012 0.000 1.146 218 N CA 0.335 53.381 53.050 -0.007 0.000 0.893 218 N CB -0.006 38.478 38.487 -0.005 0.000 0.975 218 N HN 0.090 nan 8.380 nan 0.000 0.451 219 A N 2.850 125.661 122.820 -0.014 0.000 2.531 219 A HA 0.202 4.522 4.320 -0.000 0.000 0.236 219 A C -1.819 175.747 177.584 -0.030 0.000 1.062 219 A CA -0.726 51.298 52.037 -0.021 0.000 0.760 219 A CB -0.126 18.860 19.000 -0.024 0.000 0.995 219 A HN 0.053 nan 8.150 nan 0.000 0.501 220 P HA 0.278 nan 4.420 nan 0.000 0.276 220 P C -2.792 174.476 177.300 -0.053 0.000 1.244 220 P CA -1.539 61.538 63.100 -0.039 0.000 0.801 220 P CB 0.162 31.840 31.700 -0.036 0.000 1.006 221 P HA 0.049 nan 4.420 nan 0.000 0.268 221 P C 0.853 178.105 177.300 -0.081 0.000 1.205 221 P CA 0.905 63.965 63.100 -0.068 0.000 0.771 221 P CB 0.152 31.815 31.700 -0.061 0.000 0.858 222 G N 2.710 111.446 108.800 -0.107 0.000 2.259 222 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 222 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 222 G C 1.054 175.856 174.900 -0.163 0.000 1.001 222 G CA 0.280 45.305 45.100 -0.125 0.000 0.627 222 G HN 0.637 nan 8.290 nan 0.000 0.501 223 R N 0.563 120.979 120.500 -0.140 0.000 2.435 223 R HA 0.257 4.597 4.340 -0.000 0.000 0.221 223 R C 0.902 177.115 176.300 -0.145 0.000 0.885 223 R CA 0.366 56.378 56.100 -0.146 0.000 1.018 223 R CB 0.162 30.409 30.300 -0.088 0.000 1.259 223 R HN 0.154 nan 8.270 nan 0.000 0.597 224 K N 2.507 122.838 120.400 -0.115 0.000 2.237 224 K HA 0.121 4.441 4.320 -0.000 0.000 0.283 224 K C -0.792 175.735 176.600 -0.123 0.000 1.080 224 K CA -0.100 56.133 56.287 -0.089 0.000 0.965 224 K CB 0.373 32.837 32.500 -0.059 0.000 1.098 224 K HN 0.103 nan 8.250 nan 0.000 0.434 225 V N 0.124 119.947 119.914 -0.151 0.000 3.188 225 V HA 0.867 4.987 4.120 -0.000 0.000 0.305 225 V C 0.226 176.250 176.094 -0.118 0.000 1.232 225 V CA -0.045 62.138 62.300 -0.194 0.000 1.043 225 V CB 1.053 32.618 31.823 -0.431 0.000 1.068 225 V HN 0.882 nan 8.190 nan 0.000 0.439 226 G N 1.383 110.160 108.800 -0.039 0.000 2.496 226 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.243 226 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.243 226 G C -0.761 174.216 174.900 0.127 0.000 1.176 226 G CA 0.312 45.522 45.100 0.182 0.000 0.940 226 G HN 1.208 nan 8.290 nan 0.000 0.573 227 D N 1.687 122.170 120.400 0.139 0.000 2.441 227 D HA 0.430 5.069 4.640 -0.000 0.000 0.221 227 D C 0.677 177.014 176.300 0.062 0.000 1.156 227 D CA -0.031 54.021 54.000 0.087 0.000 0.896 227 D CB 0.394 41.243 40.800 0.082 0.000 1.028 227 D HN 0.510 nan 8.370 nan 0.000 0.509 228 I N 1.508 122.103 120.570 0.043 0.000 2.581 228 I HA -0.003 4.167 4.170 -0.000 0.000 0.285 228 I C 1.221 177.353 176.117 0.025 0.000 1.129 228 I CA -0.116 61.200 61.300 0.027 0.000 1.397 228 I CB 0.318 38.328 38.000 0.016 0.000 1.399 228 I HN 0.427 nan 8.210 nan 0.000 0.537 229 A N 4.622 127.456 122.820 0.023 0.000 2.665 229 A HA -0.201 4.119 4.320 -0.000 0.000 0.301 229 A C 0.871 178.467 177.584 0.021 0.000 1.509 229 A CA 0.794 52.842 52.037 0.019 0.000 0.789 229 A CB -2.090 16.919 19.000 0.014 0.000 1.024 229 A HN 0.920 nan 8.150 nan 0.000 0.460 230 S N -0.856 114.860 115.700 0.027 0.000 2.525 230 S HA 0.315 4.785 4.470 -0.000 0.000 0.285 230 S C 0.889 175.502 174.600 0.022 0.000 1.283 230 S CA 0.238 58.455 58.200 0.027 0.000 1.072 230 S CB 0.976 64.196 63.200 0.033 0.000 0.867 230 S HN 0.533 nan 8.310 nan 0.000 0.492 231 K N 2.265 122.676 120.400 0.018 0.000 2.296 231 K HA 0.014 4.334 4.320 -0.000 0.000 0.200 231 K C 0.839 177.448 176.600 0.015 0.000 1.048 231 K CA 0.725 57.021 56.287 0.015 0.000 0.966 231 K CB -0.158 32.349 32.500 0.012 0.000 0.754 231 K HN 0.896 nan 8.250 nan 0.000 0.466 232 R N -1.027 119.484 120.500 0.018 0.000 2.774 232 R HA 0.242 4.582 4.340 -0.000 0.000 0.279 232 R C -1.239 175.073 176.300 0.021 0.000 1.022 232 R CA -0.896 55.214 56.100 0.017 0.000 0.855 232 R CB 0.813 31.122 30.300 0.014 0.000 1.279 232 R HN -0.031 nan 8.270 nan 0.000 0.485 233 T N -2.350 112.216 114.554 0.020 0.000 2.778 233 T HA 0.817 5.167 4.350 -0.000 0.000 0.293 233 T C 0.621 175.332 174.700 0.019 0.000 1.144 233 T CA -0.266 61.848 62.100 0.022 0.000 1.010 233 T CB 1.297 70.180 68.868 0.025 0.000 1.325 233 T HN 1.694 nan 8.240 nan 0.000 0.515 234 G N 0.895 109.707 108.800 0.020 0.000 2.645 234 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.239 234 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.239 234 G C 0.183 175.092 174.900 0.016 0.000 1.331 234 G CA 0.287 45.398 45.100 0.017 0.000 0.890 234 G HN 0.974 nan 8.290 nan 0.000 0.572 235 R N -0.107 120.402 120.500 0.014 0.000 2.412 235 R HA 0.336 4.676 4.340 -0.000 0.000 0.212 235 R C 1.607 177.914 176.300 0.011 0.000 0.878 235 R CA 0.260 56.368 56.100 0.013 0.000 1.022 235 R CB 0.289 30.597 30.300 0.014 0.000 1.265 235 R HN 1.015 nan 8.270 nan 0.000 0.620 236 G N 1.256 110.062 108.800 0.010 0.000 2.391 236 G HA2 0.346 4.306 3.960 -0.000 0.000 0.234 236 G HA3 0.346 4.306 3.960 -0.000 0.000 0.234 236 G C 0.481 175.385 174.900 0.008 0.000 1.284 236 G CA 0.717 45.822 45.100 0.008 0.000 0.873 236 G HN 0.425 nan 8.290 nan 0.000 0.549 237 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 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925