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 2qex_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 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 R N 0.057 120.552 120.500 -0.008 0.000 2.668 2 R HA 0.554 4.894 4.340 -0.000 0.000 0.279 2 R C 0.021 176.313 176.300 -0.013 0.000 0.976 2 R CA -0.982 55.114 56.100 -0.006 0.000 0.978 2 R CB 1.310 31.612 30.300 0.003 0.000 1.133 2 R HN 0.403 nan 8.270 nan 0.000 0.484 3 R N 2.637 123.128 120.500 -0.015 0.000 2.522 3 R HA 0.085 4.425 4.340 -0.000 0.000 0.284 3 R C 0.663 176.953 176.300 -0.016 0.000 1.032 3 R CA -0.016 56.069 56.100 -0.025 0.000 1.049 3 R CB -0.311 29.972 30.300 -0.028 0.000 0.956 3 R HN 0.611 nan 8.270 nan 0.000 0.422 4 I N -0.973 119.580 120.570 -0.027 0.000 3.079 4 I HA -0.029 4.141 4.170 -0.000 0.000 0.295 4 I C 1.654 177.770 176.117 -0.002 0.000 1.094 4 I CA -0.521 60.780 61.300 0.002 0.000 1.295 4 I CB 0.555 38.551 38.000 -0.006 0.000 1.443 4 I HN 0.577 nan 8.210 nan 0.000 0.607 5 Q N 2.452 122.271 119.800 0.032 0.000 2.112 5 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 5 Q C 1.947 177.910 176.000 -0.062 0.000 0.987 5 Q CA 2.404 58.223 55.803 0.026 0.000 0.858 5 Q CB -0.461 28.321 28.738 0.073 0.000 0.905 5 Q HN 1.057 nan 8.270 nan 0.000 0.420 6 G N -0.213 108.556 108.800 -0.052 0.000 2.470 6 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 6 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 6 G C 1.079 175.891 174.900 -0.147 0.000 1.121 6 G CA 0.541 45.584 45.100 -0.095 0.000 0.766 6 G HN 0.416 nan 8.290 nan 0.000 0.553 7 Q N -0.753 118.970 119.800 -0.128 0.000 2.302 7 Q HA 0.090 4.430 4.340 -0.000 0.000 0.202 7 Q C 2.738 178.633 176.000 -0.176 0.000 0.936 7 Q CA 0.248 55.975 55.803 -0.126 0.000 0.886 7 Q CB 0.111 28.799 28.738 -0.084 0.000 0.986 7 Q HN 0.203 nan 8.270 nan 0.000 0.487 8 R N 0.624 120.987 120.500 -0.228 0.000 2.073 8 R HA 0.003 4.343 4.340 -0.000 0.000 0.229 8 R C 2.025 177.920 176.300 -0.675 0.000 1.120 8 R CA 1.064 56.987 56.100 -0.296 0.000 0.967 8 R CB -0.142 30.068 30.300 -0.150 0.000 0.862 8 R HN 0.123 nan 8.270 nan 0.000 0.436 9 R N -0.779 119.117 120.500 -1.007 0.000 2.143 9 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 9 R C 2.270 178.277 176.300 -0.488 0.000 1.126 9 R CA 1.823 57.250 56.100 -1.121 0.000 0.927 9 R CB -1.089 28.874 30.300 -0.563 0.000 0.860 9 R HN 0.430 nan 8.270 nan 0.000 0.433 10 G N 0.943 109.573 108.800 -0.284 0.000 2.507 10 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.221 10 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.221 10 G C 1.303 176.141 174.900 -0.104 0.000 1.119 10 G CA 0.935 45.947 45.100 -0.147 0.000 0.751 10 G HN 0.350 nan 8.290 nan 0.000 0.574 11 R N 0.075 120.505 120.500 -0.117 0.000 2.200 11 R HA 0.049 4.389 4.340 -0.000 0.000 0.234 11 R C 1.816 178.113 176.300 -0.005 0.000 1.127 11 R CA 0.494 56.565 56.100 -0.048 0.000 0.989 11 R CB -0.361 29.920 30.300 -0.032 0.000 0.869 11 R HN 0.442 nan 8.270 nan 0.000 0.459 12 G N 1.989 110.791 108.800 0.004 0.000 2.298 12 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.287 12 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.287 12 G C 0.261 175.230 174.900 0.115 0.000 1.075 12 G CA 0.467 45.608 45.100 0.068 0.000 0.960 12 G HN 0.459 nan 8.290 nan 0.000 0.502 13 T N -2.779 111.896 114.554 0.201 0.000 2.770 13 T HA 0.629 4.979 4.350 -0.000 0.000 0.281 13 T C 1.674 176.453 174.700 0.132 0.000 0.981 13 T CA 0.653 62.852 62.100 0.164 0.000 0.955 13 T CB 1.461 70.441 68.868 0.186 0.000 1.060 13 T HN 0.671 nan 8.240 nan 0.000 0.531 14 S N 0.177 115.910 115.700 0.055 0.000 2.368 14 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 14 S C 2.117 176.692 174.600 -0.042 0.000 1.044 14 S CA 2.252 60.456 58.200 0.006 0.000 1.062 14 S CB -1.468 61.723 63.200 -0.014 0.000 0.931 14 S HN 0.837 nan 8.310 nan 0.000 0.440 15 T N 0.774 115.247 114.554 -0.135 0.000 2.778 15 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 15 T C 1.160 175.591 174.700 -0.448 0.000 1.050 15 T CA 1.644 63.532 62.100 -0.353 0.000 1.137 15 T CB -0.443 68.061 68.868 -0.607 0.000 0.860 15 T HN 0.531 nan 8.240 nan 0.000 0.468 16 F N 0.345 120.303 119.950 0.013 0.000 2.749 16 F HA 0.306 4.833 4.527 -0.000 0.000 0.300 16 F C 1.460 177.266 175.800 0.009 0.000 1.103 16 F CA -0.375 57.634 58.000 0.015 0.000 1.342 16 F CB 0.063 39.071 39.000 0.012 0.000 1.098 16 F HN -0.202 nan 8.300 nan 0.000 0.586 17 R N 0.672 121.243 120.500 0.119 0.000 2.577 17 R HA 0.598 4.938 4.340 -0.000 0.000 0.269 17 R C 0.055 176.363 176.300 0.015 0.000 1.084 17 R CA -0.393 55.746 56.100 0.065 0.000 1.163 17 R CB 0.695 31.019 30.300 0.040 0.000 1.100 17 R HN 0.068 nan 8.270 nan 0.000 0.547 18 A N 2.495 125.301 122.820 -0.022 0.000 2.302 18 A HA 0.351 4.671 4.320 -0.000 0.000 0.285 18 A C -2.004 175.438 177.584 -0.237 0.000 1.105 18 A CA -1.511 50.464 52.037 -0.105 0.000 0.816 18 A CB 0.272 19.222 19.000 -0.084 0.000 1.067 18 A HN 0.539 nan 8.150 nan 0.000 0.489 19 P HA 0.115 nan 4.420 nan 0.000 0.230 19 P C 0.406 177.235 177.300 -0.785 0.000 1.791 19 P CA 0.052 62.906 63.100 -0.410 0.000 1.020 19 P CB 0.156 31.662 31.700 -0.324 0.000 1.977 20 S N 1.391 116.753 115.700 -0.562 0.000 2.374 20 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 20 S C 1.792 176.251 174.600 -0.235 0.000 1.037 20 S CA 1.427 59.343 58.200 -0.473 0.000 1.024 20 S CB -1.037 62.070 63.200 -0.155 0.000 0.861 20 S HN 0.643 nan 8.310 nan 0.000 0.456 21 H N 0.652 119.633 119.070 -0.149 0.000 2.560 21 H HA 0.132 4.688 4.556 -0.000 0.000 0.283 21 H C 1.708 177.020 175.328 -0.027 0.000 1.028 21 H CA 0.977 56.989 56.048 -0.061 0.000 1.221 21 H CB -0.228 29.504 29.762 -0.049 0.000 1.363 21 H HN 0.315 nan 8.280 nan 0.000 0.594 22 R N -0.496 119.681 120.500 -0.537 0.000 2.397 22 R HA 0.163 4.503 4.340 -0.000 0.000 0.241 22 R C -0.283 176.040 176.300 0.039 0.000 0.914 22 R CA -0.219 55.701 56.100 -0.299 0.000 1.071 22 R CB 0.501 30.550 30.300 -0.418 0.000 1.116 22 R HN 0.234 nan 8.270 nan 0.000 0.524 23 Y N 0.828 121.052 120.300 -0.127 0.000 2.301 23 Y HA 0.072 4.622 4.550 -0.000 0.000 0.328 23 Y C 1.215 177.082 175.900 -0.055 0.000 1.242 23 Y CA -0.703 57.348 58.100 -0.081 0.000 1.323 23 Y CB 1.343 39.764 38.460 -0.065 0.000 1.266 23 Y HN -0.094 nan 8.280 nan 0.000 0.527 24 K N 1.790 122.228 120.400 0.063 0.000 2.293 24 K HA 0.297 4.617 4.320 -0.000 0.000 0.198 24 K C -0.137 176.474 176.600 0.017 0.000 1.066 24 K CA 0.233 56.529 56.287 0.016 0.000 1.070 24 K CB -0.144 32.337 32.500 -0.032 0.000 1.374 24 K HN 0.628 nan 8.250 nan 0.000 0.461 25 A N 1.040 123.849 122.820 -0.017 0.000 2.350 25 A HA 0.288 4.608 4.320 -0.000 0.000 0.318 25 A C -1.482 176.086 177.584 -0.027 0.000 1.132 25 A CA -0.528 51.504 52.037 -0.009 0.000 0.811 25 A CB 1.353 20.350 19.000 -0.006 0.000 1.313 25 A HN 0.377 nan 8.150 nan 0.000 0.454 26 D N 1.361 121.752 120.400 -0.015 0.000 2.411 26 D HA 0.369 5.009 4.640 -0.000 0.000 0.225 26 D C -0.426 175.849 176.300 -0.042 0.000 1.156 26 D CA -0.030 53.954 54.000 -0.027 0.000 0.874 26 D CB -0.053 40.740 40.800 -0.012 0.000 1.034 26 D HN 0.377 nan 8.370 nan 0.000 0.502 27 L N 3.916 125.101 121.223 -0.063 0.000 2.600 27 L HA 0.211 4.551 4.340 -0.000 0.000 0.278 27 L C 0.661 177.462 176.870 -0.115 0.000 1.139 27 L CA 0.355 55.151 54.840 -0.073 0.000 0.933 27 L CB -0.120 41.890 42.059 -0.082 0.000 1.266 27 L HN 0.263 nan 8.230 nan 0.000 0.471 28 E N 1.614 121.756 120.200 -0.096 0.000 2.317 28 E HA 0.348 4.698 4.350 -0.000 0.000 0.270 28 E C -0.921 175.634 176.600 -0.076 0.000 0.885 28 E CA -1.090 55.226 56.400 -0.140 0.000 0.760 28 E CB 1.923 31.575 29.700 -0.080 0.000 1.227 28 E HN 0.387 nan 8.360 nan 0.000 0.434 29 H N 1.835 120.899 119.070 -0.010 0.000 2.964 29 H HA 0.036 4.592 4.556 -0.000 0.000 0.328 29 H C 0.296 175.603 175.328 -0.035 0.000 1.030 29 H CA 0.496 56.538 56.048 -0.010 0.000 1.445 29 H CB 0.303 30.058 29.762 -0.012 0.000 1.449 29 H HN 0.204 nan 8.280 nan 0.000 0.581 30 R N 2.641 123.185 120.500 0.073 0.000 2.570 30 R HA -0.004 4.336 4.340 -0.000 0.000 0.277 30 R C -0.050 176.210 176.300 -0.066 0.000 1.039 30 R CA -0.021 56.040 56.100 -0.065 0.000 1.065 30 R CB 0.439 30.579 30.300 -0.267 0.000 0.964 30 R HN 0.542 nan 8.270 nan 0.000 0.428 31 K N 3.001 123.361 120.400 -0.068 0.000 2.262 31 K HA 0.142 4.462 4.320 -0.000 0.000 0.288 31 K C -0.668 175.884 176.600 -0.080 0.000 1.090 31 K CA -0.246 56.009 56.287 -0.054 0.000 0.918 31 K CB 1.007 33.485 32.500 -0.037 0.000 1.139 31 K HN 0.223 nan 8.250 nan 0.000 0.462 32 V N 3.681 123.547 119.914 -0.079 0.000 2.465 32 V HA 0.005 4.125 4.120 -0.000 0.000 0.279 32 V C 0.959 177.022 176.094 -0.052 0.000 1.045 32 V CA -0.405 61.846 62.300 -0.081 0.000 0.938 32 V CB 1.307 33.078 31.823 -0.085 0.000 0.986 32 V HN 0.707 nan 8.190 nan 0.000 0.467 33 E N 2.285 122.458 120.200 -0.046 0.000 2.038 33 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 33 E C 0.600 177.184 176.600 -0.026 0.000 1.000 33 E CA 1.557 57.938 56.400 -0.031 0.000 0.803 33 E CB 0.095 29.779 29.700 -0.027 0.000 0.750 33 E HN 0.812 nan 8.360 nan 0.000 0.448 34 D N -5.031 115.352 120.400 -0.028 0.000 2.943 34 D HA 0.175 4.815 4.640 -0.000 0.000 0.331 34 D C 0.323 176.611 176.300 -0.021 0.000 1.375 34 D CA 0.301 54.288 54.000 -0.022 0.000 0.746 34 D CB 0.236 41.026 40.800 -0.016 0.000 1.322 34 D HN 0.265 nan 8.370 nan 0.000 0.454 35 G N 0.966 109.757 108.800 -0.016 0.000 2.328 35 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.256 35 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.256 35 G C 0.581 175.474 174.900 -0.011 0.000 1.014 35 G CA 1.641 46.734 45.100 -0.012 0.000 0.620 35 G HN 1.159 nan 8.290 nan 0.000 0.530 36 D N -2.099 118.291 120.400 -0.016 0.000 2.837 36 D HA -0.274 4.366 4.640 -0.000 0.000 0.195 36 D C 1.558 177.855 176.300 -0.004 0.000 1.033 36 D CA 2.479 56.471 54.000 -0.013 0.000 1.021 36 D CB -1.566 39.230 40.800 -0.008 0.000 1.101 36 D HN 1.801 nan 8.370 nan 0.000 0.431 37 V N -1.138 118.774 119.914 -0.003 0.000 3.456 37 V HA 0.108 4.228 4.120 -0.000 0.000 0.271 37 V C 0.740 176.844 176.094 0.016 0.000 1.242 37 V CA 0.283 62.587 62.300 0.007 0.000 1.209 37 V CB -0.832 30.994 31.823 0.004 0.000 0.961 37 V HN 0.293 nan 8.190 nan 0.000 0.521 38 I N 1.895 122.473 120.570 0.014 0.000 2.339 38 I HA 0.839 5.009 4.170 -0.000 0.000 0.290 38 I C 0.303 176.492 176.117 0.120 0.000 0.994 38 I CA -0.263 61.058 61.300 0.035 0.000 1.191 38 I CB 0.697 38.656 38.000 -0.069 0.000 1.343 38 I HN 0.431 nan 8.210 nan 0.000 0.458 39 A N 4.377 127.320 122.820 0.204 0.000 2.594 39 A HA 0.998 5.318 4.320 -0.000 0.000 0.291 39 A C -0.441 177.293 177.584 0.249 0.000 1.105 39 A CA -0.372 51.793 52.037 0.212 0.000 0.694 39 A CB 2.156 21.216 19.000 0.099 0.000 1.291 39 A HN 0.815 nan 8.150 nan 0.000 0.410 40 G N -0.896 107.936 108.800 0.052 0.000 2.608 40 G HA2 0.609 4.569 3.960 -0.000 0.000 0.291 40 G HA3 0.609 4.569 3.960 -0.000 0.000 0.291 40 G C -1.218 173.569 174.900 -0.188 0.000 1.425 40 G CA -0.248 44.746 45.100 -0.177 0.000 0.787 40 G HN 0.833 nan 8.290 nan 0.000 0.484 41 T N 0.391 114.826 114.554 -0.198 0.000 2.823 41 T HA 0.485 4.835 4.350 -0.000 0.000 0.279 41 T C 0.166 174.773 174.700 -0.155 0.000 0.998 41 T CA -0.324 61.695 62.100 -0.136 0.000 0.994 41 T CB 1.776 70.594 68.868 -0.082 0.000 0.960 41 T HN 0.453 nan 8.240 nan 0.000 0.448 42 V N 4.311 124.156 119.914 -0.115 0.000 2.485 42 V HA 0.030 4.150 4.120 -0.000 0.000 0.287 42 V C 1.149 177.197 176.094 -0.076 0.000 1.022 42 V CA 0.353 62.595 62.300 -0.097 0.000 1.067 42 V CB 0.703 32.487 31.823 -0.065 0.000 0.967 42 V HN 0.848 nan 8.190 nan 0.000 0.479 43 V N 3.046 122.914 119.914 -0.076 0.000 3.085 43 V HA 0.233 4.353 4.120 -0.000 0.000 0.245 43 V C 0.348 176.419 176.094 -0.038 0.000 1.114 43 V CA 0.918 63.185 62.300 -0.055 0.000 1.108 43 V CB 0.315 32.104 31.823 -0.057 0.000 0.798 43 V HN 0.993 nan 8.190 nan 0.000 0.471 44 D N -1.562 118.816 120.400 -0.037 0.000 2.683 44 D HA 0.345 4.985 4.640 -0.000 0.000 0.246 44 D C -1.793 174.494 176.300 -0.022 0.000 1.238 44 D CA -0.391 53.594 54.000 -0.024 0.000 0.759 44 D CB 1.705 42.494 40.800 -0.018 0.000 1.349 44 D HN -0.158 nan 8.370 nan 0.000 0.426 45 I N 2.366 122.928 120.570 -0.013 0.000 2.362 45 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 45 I C 0.276 176.395 176.117 0.004 0.000 0.994 45 I CA -0.383 60.913 61.300 -0.008 0.000 1.158 45 I CB 1.173 39.170 38.000 -0.006 0.000 1.315 45 I HN 0.386 nan 8.210 nan 0.000 0.451 46 E N 3.257 123.460 120.200 0.006 0.000 2.316 46 E HA 0.383 4.733 4.350 -0.000 0.000 0.258 46 E C -1.115 175.515 176.600 0.051 0.000 0.952 46 E CA -0.889 55.527 56.400 0.026 0.000 0.818 46 E CB 2.217 31.923 29.700 0.010 0.000 1.260 46 E HN 0.497 nan 8.360 nan 0.000 0.416 47 H N 0.419 119.471 119.070 -0.031 0.000 2.473 47 H HA 0.222 4.778 4.556 -0.000 0.000 0.327 47 H C -1.340 173.959 175.328 -0.049 0.000 1.105 47 H CA -0.509 55.516 56.048 -0.038 0.000 1.280 47 H CB 1.065 30.807 29.762 -0.034 0.000 1.450 47 H HN 0.226 nan 8.280 nan 0.000 0.492 48 D N 5.169 125.182 120.400 -0.645 0.000 2.392 48 D HA 0.226 4.866 4.640 -0.000 0.000 0.228 48 D C -1.918 173.939 176.300 -0.738 0.000 1.074 48 D CA -2.629 51.052 54.000 -0.532 0.000 0.838 48 D CB 1.817 42.424 40.800 -0.322 0.000 1.067 48 D HN 0.392 nan 8.370 nan 0.000 0.511 49 P HA -0.058 nan 4.420 nan 0.000 0.219 49 P C 0.722 177.809 177.300 -0.355 0.000 1.146 49 P CA 0.931 63.859 63.100 -0.286 0.000 0.808 49 P CB 0.331 31.989 31.700 -0.070 0.000 0.779 50 A N -0.707 121.717 122.820 -0.660 0.000 2.123 50 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 50 A C 1.887 179.258 177.584 -0.354 0.000 1.152 50 A CA 0.878 52.439 52.037 -0.792 0.000 0.728 50 A CB -0.386 17.896 19.000 -1.197 0.000 0.814 50 A HN 0.119 nan 8.150 nan 0.000 0.464 51 R N -1.629 118.700 120.500 -0.285 0.000 2.531 51 R HA 0.241 4.581 4.340 -0.000 0.000 0.316 51 R C 0.077 176.312 176.300 -0.108 0.000 0.955 51 R CA 0.517 56.518 56.100 -0.165 0.000 1.120 51 R CB 0.437 30.646 30.300 -0.151 0.000 1.361 51 R HN 0.227 nan 8.270 nan 0.000 0.534 52 S N 0.414 116.041 115.700 -0.122 0.000 3.682 52 S HA -0.195 4.275 4.470 -0.000 0.000 0.354 52 S C -0.318 174.293 174.600 0.019 0.000 1.034 52 S CA 0.757 58.967 58.200 0.015 0.000 1.084 52 S CB -1.047 62.184 63.200 0.052 0.000 0.903 52 S HN 0.638 nan 8.310 nan 0.000 0.470 53 A N 0.622 123.404 122.820 -0.063 0.000 2.587 53 A HA 0.871 5.191 4.320 -0.000 0.000 0.293 53 A C -2.867 174.691 177.584 -0.042 0.000 1.087 53 A CA -1.611 50.412 52.037 -0.024 0.000 0.692 53 A CB 1.398 20.372 19.000 -0.042 0.000 1.291 53 A HN 0.136 nan 8.150 nan 0.000 0.407 54 P HA 0.473 nan 4.420 nan 0.000 0.274 54 P C -0.649 176.633 177.300 -0.031 0.000 1.246 54 P CA -0.049 63.053 63.100 0.003 0.000 0.795 54 P CB 1.386 33.096 31.700 0.016 0.000 1.006 55 V N -0.058 119.839 119.914 -0.029 0.000 3.216 55 V HA 0.677 4.797 4.120 -0.000 0.000 0.302 55 V C -1.218 174.863 176.094 -0.023 0.000 1.286 55 V CA -0.837 61.442 62.300 -0.035 0.000 1.048 55 V CB 2.324 34.111 31.823 -0.061 0.000 1.081 55 V HN 0.850 nan 8.190 nan 0.000 0.442 56 A N 2.429 125.237 122.820 -0.020 0.000 2.386 56 A HA 0.970 5.290 4.320 -0.000 0.000 0.311 56 A C -0.322 177.244 177.584 -0.030 0.000 1.068 56 A CA -0.064 51.959 52.037 -0.024 0.000 0.743 56 A CB 1.668 20.652 19.000 -0.026 0.000 1.258 56 A HN 1.731 nan 8.150 nan 0.000 0.429 57 A N 1.405 124.203 122.820 -0.037 0.000 2.328 57 A HA 0.650 4.970 4.320 -0.000 0.000 0.284 57 A C -0.425 177.105 177.584 -0.090 0.000 1.160 57 A CA -0.277 51.733 52.037 -0.046 0.000 0.818 57 A CB 0.341 19.321 19.000 -0.033 0.000 1.087 57 A HN 1.237 nan 8.150 nan 0.000 0.504 58 V N 2.434 122.266 119.914 -0.138 0.000 2.789 58 V HA 0.358 4.478 4.120 -0.000 0.000 0.311 58 V C -0.288 175.611 176.094 -0.324 0.000 1.073 58 V CA -0.672 61.457 62.300 -0.284 0.000 0.921 58 V CB 2.063 33.601 31.823 -0.475 0.000 1.009 58 V HN 0.969 nan 8.190 nan 0.000 0.426 59 E N 3.068 123.082 120.200 -0.309 0.000 2.092 59 E HA 0.442 4.792 4.350 -0.000 0.000 0.271 59 E C -1.327 175.126 176.600 -0.246 0.000 0.919 59 E CA -0.269 56.015 56.400 -0.193 0.000 0.760 59 E CB 1.368 31.014 29.700 -0.089 0.000 1.106 59 E HN 0.491 nan 8.360 nan 0.000 0.408 60 F N 1.379 121.332 119.950 0.005 0.000 2.371 60 F HA 0.095 4.622 4.527 -0.000 0.000 0.329 60 F C 1.888 177.690 175.800 0.003 0.000 1.107 60 F CA -0.215 57.788 58.000 0.004 0.000 1.137 60 F CB 0.833 39.837 39.000 0.006 0.000 1.214 60 F HN 0.523 nan 8.300 nan 0.000 0.536 61 E N 0.766 121.101 120.200 0.225 0.000 2.086 61 E HA -0.265 4.085 4.350 -0.000 0.000 0.200 61 E C 1.114 177.770 176.600 0.093 0.000 1.012 61 E CA 1.747 58.218 56.400 0.118 0.000 0.812 61 E CB -0.248 29.511 29.700 0.098 0.000 0.743 61 E HN 0.631 nan 8.360 nan 0.000 0.453 62 D N -0.702 119.757 120.400 0.099 0.000 2.346 62 D HA -0.008 4.632 4.640 -0.000 0.000 0.248 62 D C 1.103 177.443 176.300 0.067 0.000 1.173 62 D CA 0.764 54.801 54.000 0.062 0.000 0.878 62 D CB 0.246 41.065 40.800 0.032 0.000 0.919 62 D HN 0.350 nan 8.370 nan 0.000 0.513 63 G N 0.876 109.727 108.800 0.086 0.000 2.205 63 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.261 63 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.261 63 G C -0.200 174.757 174.900 0.094 0.000 0.980 63 G CA 0.068 45.212 45.100 0.073 0.000 0.632 63 G HN 0.450 nan 8.290 nan 0.000 0.533 64 D N 0.323 120.810 120.400 0.144 0.000 2.363 64 D HA 0.479 5.119 4.640 -0.000 0.000 0.263 64 D C 0.684 177.121 176.300 0.228 0.000 1.258 64 D CA 0.066 54.170 54.000 0.173 0.000 0.907 64 D CB 0.486 41.382 40.800 0.160 0.000 1.107 64 D HN 0.355 nan 8.370 nan 0.000 0.495 65 R N 2.978 123.556 120.500 0.130 0.000 2.215 65 R HA 0.489 4.829 4.340 -0.000 0.000 0.336 65 R C -0.937 175.421 176.300 0.097 0.000 0.996 65 R CA -0.401 55.750 56.100 0.085 0.000 0.847 65 R CB 0.329 30.653 30.300 0.039 0.000 1.127 65 R HN 0.393 nan 8.270 nan 0.000 0.465 66 R N 3.427 123.996 120.500 0.115 0.000 2.774 66 R HA 0.464 4.804 4.340 -0.000 0.000 0.272 66 R C -0.836 175.506 176.300 0.071 0.000 1.000 66 R CA -1.006 55.162 56.100 0.113 0.000 0.906 66 R CB 1.709 32.123 30.300 0.190 0.000 1.227 66 R HN 0.357 nan 8.270 nan 0.000 0.468 67 L N 1.982 123.234 121.223 0.048 0.000 2.350 67 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 67 L C -0.398 176.494 176.870 0.036 0.000 1.099 67 L CA -0.647 54.206 54.840 0.021 0.000 0.808 67 L CB 0.980 43.038 42.059 -0.002 0.000 1.149 67 L HN 0.411 nan 8.230 nan 0.000 0.442 68 I N 2.865 123.451 120.570 0.026 0.000 2.646 68 I HA 0.251 4.421 4.170 -0.000 0.000 0.299 68 I C -0.421 175.704 176.117 0.014 0.000 1.036 68 I CA -0.526 60.801 61.300 0.045 0.000 1.074 68 I CB 1.996 40.039 38.000 0.073 0.000 1.258 68 I HN 0.326 nan 8.210 nan 0.000 0.430 69 L N 7.237 128.468 121.223 0.013 0.000 2.600 69 L HA 0.324 4.664 4.340 -0.000 0.000 0.278 69 L C -0.076 176.802 176.870 0.014 0.000 1.139 69 L CA 0.072 54.908 54.840 -0.007 0.000 0.933 69 L CB -0.534 41.510 42.059 -0.025 0.000 1.266 69 L HN 0.755 nan 8.230 nan 0.000 0.471 70 A N 8.382 131.202 122.820 0.000 0.000 2.404 70 A HA 0.584 4.904 4.320 -0.000 0.000 0.273 70 A C -2.241 175.347 177.584 0.007 0.000 1.144 70 A CA -1.028 51.012 52.037 0.005 0.000 0.806 70 A CB -0.107 18.890 19.000 -0.005 0.000 1.080 70 A HN 0.628 nan 8.150 nan 0.000 0.509 71 P HA 0.251 nan 4.420 nan 0.000 0.282 71 P C -0.161 177.144 177.300 0.008 0.000 1.287 71 P CA -0.683 62.426 63.100 0.015 0.000 0.792 71 P CB 0.546 32.260 31.700 0.022 0.000 1.163 72 E N 0.069 120.272 120.200 0.006 0.000 2.383 72 E HA 0.334 4.684 4.350 -0.000 0.000 0.264 72 E C 0.309 176.911 176.600 0.002 0.000 1.050 72 E CA 0.162 56.563 56.400 0.003 0.000 0.896 72 E CB -0.337 29.364 29.700 0.002 0.000 0.982 72 E HN 0.701 nan 8.360 nan 0.000 0.424 73 G N 2.332 111.132 108.800 -0.000 0.000 2.248 73 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.252 73 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.252 73 G C -0.522 174.377 174.900 -0.002 0.000 1.085 73 G CA 0.077 45.176 45.100 -0.001 0.000 0.845 73 G HN 0.411 nan 8.290 nan 0.000 0.494 74 V N -0.040 119.872 119.914 -0.004 0.000 2.487 74 V HA 0.879 4.999 4.120 -0.000 0.000 0.298 74 V C 0.788 176.876 176.094 -0.011 0.000 1.028 74 V CA 0.076 62.372 62.300 -0.007 0.000 0.860 74 V CB 1.727 33.546 31.823 -0.007 0.000 0.991 74 V HN 0.935 nan 8.190 nan 0.000 0.427 75 G N 2.636 111.427 108.800 -0.014 0.000 2.537 75 G HA2 0.603 4.563 3.960 -0.000 0.000 0.308 75 G HA3 0.603 4.563 3.960 -0.000 0.000 0.308 75 G C -0.773 174.114 174.900 -0.022 0.000 1.237 75 G CA -0.799 44.291 45.100 -0.016 0.000 0.968 75 G HN 0.511 nan 8.290 nan 0.000 0.481 76 V N 1.024 120.925 119.914 -0.022 0.000 2.557 76 V HA 0.388 4.508 4.120 -0.000 0.000 0.301 76 V C 1.622 177.701 176.094 -0.026 0.000 1.026 76 V CA 2.065 64.349 62.300 -0.027 0.000 1.137 76 V CB 0.304 32.113 31.823 -0.023 0.000 0.917 76 V HN 1.902 nan 8.190 nan 0.000 0.484 77 G N 4.040 112.820 108.800 -0.033 0.000 2.284 77 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 77 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 77 G C -0.090 174.791 174.900 -0.030 0.000 1.009 77 G CA -0.084 44.998 45.100 -0.030 0.000 0.625 77 G HN 0.690 nan 8.290 nan 0.000 0.501 78 D N 1.369 121.751 120.400 -0.030 0.000 2.472 78 D HA 0.422 5.062 4.640 -0.000 0.000 0.237 78 D C 0.473 176.752 176.300 -0.034 0.000 1.141 78 D CA 0.506 54.490 54.000 -0.026 0.000 0.875 78 D CB 0.834 41.621 40.800 -0.022 0.000 1.192 78 D HN 0.552 nan 8.370 nan 0.000 0.450 79 E N 1.659 121.845 120.200 -0.024 0.000 2.156 79 E HA 0.396 4.746 4.350 -0.000 0.000 0.279 79 E C -0.967 175.626 176.600 -0.011 0.000 0.965 79 E CA -0.608 55.778 56.400 -0.023 0.000 0.789 79 E CB 0.585 30.279 29.700 -0.010 0.000 1.098 79 E HN 0.328 nan 8.360 nan 0.000 0.397 80 L N 3.422 124.637 121.223 -0.013 0.000 2.342 80 L HA 0.472 4.812 4.340 -0.000 0.000 0.271 80 L C -0.363 176.547 176.870 0.066 0.000 1.008 80 L CA -0.935 53.916 54.840 0.019 0.000 0.818 80 L CB 1.973 44.039 42.059 0.011 0.000 1.296 80 L HN 0.563 nan 8.230 nan 0.000 0.427 81 Q N 1.110 120.954 119.800 0.073 0.000 2.394 81 Q HA 0.687 5.027 4.340 -0.000 0.000 0.273 81 Q C -1.472 174.574 176.000 0.077 0.000 1.089 81 Q CA -0.630 55.224 55.803 0.086 0.000 0.812 81 Q CB 3.434 32.201 28.738 0.048 0.000 1.353 81 Q HN 0.326 nan 8.270 nan 0.000 0.438 82 V N 1.246 121.203 119.914 0.072 0.000 2.525 82 V HA 0.965 5.085 4.120 -0.000 0.000 0.299 82 V C 0.006 176.088 176.094 -0.021 0.000 1.034 82 V CA -0.297 62.011 62.300 0.013 0.000 0.863 82 V CB 1.376 33.201 31.823 0.003 0.000 0.999 82 V HN 0.923 nan 8.190 nan 0.000 0.423 83 G N 2.507 111.286 108.800 -0.035 0.000 2.341 83 G HA2 0.302 4.262 3.960 -0.000 0.000 0.293 83 G HA3 0.302 4.262 3.960 -0.000 0.000 0.293 83 G C 0.021 174.904 174.900 -0.028 0.000 1.298 83 G CA 0.039 45.119 45.100 -0.033 0.000 0.868 83 G HN 0.487 nan 8.290 nan 0.000 0.540 84 V N 0.445 120.346 119.914 -0.022 0.000 2.490 84 V HA -0.012 4.108 4.120 -0.000 0.000 0.250 84 V C 2.369 178.456 176.094 -0.011 0.000 1.061 84 V CA 2.631 64.921 62.300 -0.016 0.000 1.064 84 V CB -0.194 31.620 31.823 -0.014 0.000 0.670 84 V HN 1.335 nan 8.190 nan 0.000 0.461 85 S N -0.353 115.341 115.700 -0.009 0.000 2.562 85 S HA 0.594 5.064 4.470 -0.000 0.000 0.246 85 S C 0.483 175.083 174.600 -0.001 0.000 1.056 85 S CA 0.015 58.212 58.200 -0.005 0.000 1.042 85 S CB 0.079 63.277 63.200 -0.004 0.000 0.822 85 S HN 0.501 nan 8.310 nan 0.000 0.465 86 A N 1.586 124.405 122.820 -0.002 0.000 2.511 86 A HA 0.278 4.598 4.320 -0.000 0.000 0.242 86 A C 0.469 178.057 177.584 0.006 0.000 1.069 86 A CA -0.229 51.810 52.037 0.004 0.000 0.763 86 A CB -0.041 18.959 19.000 0.001 0.000 1.001 86 A HN 0.716 nan 8.150 nan 0.000 0.498 87 E N 1.885 122.091 120.200 0.009 0.000 2.415 87 E HA 0.062 4.412 4.350 -0.000 0.000 0.263 87 E C -0.417 176.189 176.600 0.009 0.000 0.995 87 E CA -0.120 56.285 56.400 0.009 0.000 0.915 87 E CB 0.199 29.904 29.700 0.009 0.000 0.951 87 E HN 0.545 nan 8.360 nan 0.000 0.449 88 I N 4.430 125.005 120.570 0.009 0.000 2.734 88 I HA 0.012 4.182 4.170 -0.000 0.000 0.301 88 I C 0.223 176.346 176.117 0.011 0.000 1.127 88 I CA 0.091 61.398 61.300 0.011 0.000 2.292 88 I CB -0.732 37.276 38.000 0.014 0.000 1.590 88 I HN 0.342 nan 8.210 nan 0.000 1.053 89 A N 6.033 128.859 122.820 0.011 0.000 2.413 89 A HA 0.790 5.110 4.320 -0.000 0.000 0.307 89 A C -2.670 174.921 177.584 0.012 0.000 1.087 89 A CA -1.831 50.212 52.037 0.010 0.000 0.750 89 A CB 1.075 20.081 19.000 0.009 0.000 1.296 89 A HN 0.142 nan 8.150 nan 0.000 0.423 90 P HA 0.309 nan 4.420 nan 0.000 0.264 90 P C 0.932 178.242 177.300 0.016 0.000 1.193 90 P CA 2.105 65.213 63.100 0.014 0.000 0.763 90 P CB 0.680 32.386 31.700 0.010 0.000 0.810 91 G N 1.763 110.576 108.800 0.023 0.000 2.176 91 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.232 91 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.232 91 G C 0.058 174.980 174.900 0.035 0.000 0.986 91 G CA -0.469 44.648 45.100 0.029 0.000 0.643 91 G HN 0.539 nan 8.290 nan 0.000 0.522 92 N N 0.656 119.372 118.700 0.026 0.000 2.443 92 N HA 0.643 5.383 4.740 -0.000 0.000 0.295 92 N C -0.305 175.203 175.510 -0.003 0.000 1.076 92 N CA 0.016 53.079 53.050 0.022 0.000 0.919 92 N CB 1.464 39.961 38.487 0.017 0.000 1.176 92 N HN 0.108 nan 8.380 nan 0.000 0.487 93 T N 2.412 116.947 114.554 -0.032 0.000 2.795 93 T HA 0.747 5.097 4.350 -0.000 0.000 0.282 93 T C -0.353 174.280 174.700 -0.112 0.000 0.980 93 T CA -0.630 61.392 62.100 -0.130 0.000 1.012 93 T CB 0.056 68.754 68.868 -0.283 0.000 0.936 93 T HN 0.437 nan 8.240 nan 0.000 0.457 94 L N 0.645 121.803 121.223 -0.109 0.000 2.724 94 L HA 0.661 5.001 4.340 -0.000 0.000 0.258 94 L C -3.110 173.734 176.870 -0.043 0.000 0.967 94 L CA -2.629 52.172 54.840 -0.064 0.000 0.891 94 L CB 1.723 43.766 42.059 -0.027 0.000 1.456 94 L HN 0.270 nan 8.230 nan 0.000 0.416 95 P HA 0.061 nan 4.420 nan 0.000 0.266 95 P C 0.985 178.311 177.300 0.044 0.000 1.193 95 P CA -0.061 63.045 63.100 0.010 0.000 0.770 95 P CB 1.098 32.807 31.700 0.014 0.000 0.836 96 L N 1.955 123.214 121.223 0.059 0.000 2.197 96 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 96 L C 2.545 179.549 176.870 0.223 0.000 1.095 96 L CA 1.999 56.888 54.840 0.081 0.000 0.764 96 L CB -0.873 41.210 42.059 0.041 0.000 0.897 96 L HN 0.442 nan 8.230 nan 0.000 0.436 97 A N -0.168 122.793 122.820 0.236 0.000 1.858 97 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 97 A C 2.138 179.789 177.584 0.111 0.000 1.190 97 A CA 1.461 53.653 52.037 0.259 0.000 0.617 97 A CB -0.328 18.707 19.000 0.058 0.000 0.827 97 A HN 0.384 nan 8.150 nan 0.000 0.443 98 E N 0.230 120.470 120.200 0.066 0.000 2.265 98 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 98 E C 0.400 177.038 176.600 0.064 0.000 0.996 98 E CA 0.264 56.684 56.400 0.033 0.000 0.832 98 E CB -0.380 29.330 29.700 0.016 0.000 0.756 98 E HN 0.500 nan 8.360 nan 0.000 0.491 99 I N 4.441 125.075 120.570 0.107 0.000 2.471 99 I HA 0.083 4.253 4.170 -0.000 0.000 0.286 99 I C -1.995 174.215 176.117 0.154 0.000 1.079 99 I CA -2.107 59.250 61.300 0.095 0.000 1.398 99 I CB 0.127 38.164 38.000 0.062 0.000 1.403 99 I HN -0.205 nan 8.210 nan 0.000 0.530 100 P HA 0.132 nan 4.420 nan 0.000 0.275 100 P C -0.446 176.903 177.300 0.082 0.000 1.228 100 P CA -0.369 62.794 63.100 0.106 0.000 0.786 100 P CB 0.729 32.463 31.700 0.056 0.000 0.927 101 E N 0.760 121.018 120.200 0.096 0.000 2.413 101 E HA 0.269 4.619 4.350 -0.000 0.000 0.263 101 E C 1.102 177.709 176.600 0.012 0.000 1.015 101 E CA 0.485 56.901 56.400 0.026 0.000 0.916 101 E CB -0.229 29.500 29.700 0.049 0.000 0.947 101 E HN 0.805 nan 8.360 nan 0.000 0.440 102 G N 1.361 110.155 108.800 -0.009 0.000 2.132 102 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.234 102 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.234 102 G C -0.087 174.812 174.900 -0.001 0.000 0.989 102 G CA -0.041 45.056 45.100 -0.005 0.000 0.676 102 G HN 0.364 nan 8.290 nan 0.000 0.522 103 V N 1.125 121.038 119.914 -0.002 0.000 2.417 103 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 103 V C -1.920 174.174 176.094 0.001 0.000 1.024 103 V CA -1.885 60.417 62.300 0.003 0.000 0.861 103 V CB 2.043 33.873 31.823 0.011 0.000 0.985 103 V HN 0.074 nan 8.190 nan 0.000 0.436 104 P HA 0.215 nan 4.420 nan 0.000 0.267 104 P C -0.877 176.432 177.300 0.014 0.000 1.209 104 P CA 0.320 63.424 63.100 0.007 0.000 0.763 104 P CB 0.606 32.311 31.700 0.007 0.000 0.816 105 V N 3.316 123.241 119.914 0.019 0.000 3.040 105 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 105 V C 0.139 176.261 176.094 0.048 0.000 1.115 105 V CA -0.590 61.730 62.300 0.033 0.000 0.998 105 V CB 2.107 33.949 31.823 0.032 0.000 1.042 105 V HN 0.815 nan 8.190 nan 0.000 0.433 106 C N 0.877 120.216 119.300 0.065 0.000 3.080 106 C HA 0.844 5.304 4.460 -0.000 0.000 0.307 106 C C 0.219 175.275 174.990 0.109 0.000 1.311 106 C CA -0.728 58.335 59.018 0.076 0.000 1.533 106 C CB 1.238 29.011 27.740 0.055 0.000 1.970 106 C HN 1.111 nan 8.230 nan 0.000 0.467 107 N N 0.068 118.824 118.700 0.093 0.000 2.756 107 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 107 N C -0.472 175.124 175.510 0.144 0.000 1.062 107 N CA 0.828 53.918 53.050 0.067 0.000 0.696 107 N CB -1.133 37.376 38.487 0.037 0.000 0.946 107 N HN 0.862 nan 8.380 nan 0.000 0.548 108 V N 0.752 120.762 119.914 0.159 0.000 2.614 108 V HA 0.116 4.236 4.120 -0.000 0.000 0.291 108 V C 1.156 177.336 176.094 0.144 0.000 1.049 108 V CA -0.206 62.215 62.300 0.202 0.000 1.038 108 V CB 1.109 33.090 31.823 0.262 0.000 0.980 108 V HN 0.205 nan 8.190 nan 0.000 0.481 109 E N 2.217 122.499 120.200 0.137 0.000 2.366 109 E HA 0.177 4.527 4.350 -0.000 0.000 0.266 109 E C 0.761 177.415 176.600 0.090 0.000 1.051 109 E CA -0.067 56.364 56.400 0.052 0.000 0.884 109 E CB 1.247 30.997 29.700 0.084 0.000 1.006 109 E HN 0.670 nan 8.360 nan 0.000 0.417 110 S N 1.503 117.182 115.700 -0.036 0.000 2.371 110 S HA -0.032 4.438 4.470 -0.000 0.000 0.219 110 S C 0.801 175.457 174.600 0.093 0.000 1.040 110 S CA 0.352 58.604 58.200 0.086 0.000 0.958 110 S CB 0.326 63.466 63.200 -0.100 0.000 0.860 110 S HN 0.385 nan 8.310 nan 0.000 0.487 111 S N 2.141 117.860 115.700 0.031 0.000 2.502 111 S HA 0.575 5.045 4.470 -0.000 0.000 0.304 111 S C -2.985 171.632 174.600 0.029 0.000 1.097 111 S CA -2.004 56.217 58.200 0.034 0.000 1.045 111 S CB 1.572 64.782 63.200 0.017 0.000 1.019 111 S HN 0.219 nan 8.310 nan 0.000 0.481 112 P HA 0.158 nan 4.420 nan 0.000 0.260 112 P C 0.778 178.092 177.300 0.023 0.000 1.185 112 P CA 1.164 64.283 63.100 0.032 0.000 0.763 112 P CB 0.094 31.811 31.700 0.028 0.000 0.776 113 G N 4.051 112.869 108.800 0.030 0.000 2.179 113 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 113 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 113 G C 0.559 175.468 174.900 0.015 0.000 0.990 113 G CA 0.330 45.444 45.100 0.023 0.000 0.646 113 G HN 0.559 nan 8.290 nan 0.000 0.517 114 D N 0.193 120.596 120.400 0.006 0.000 2.363 114 D HA 0.356 4.996 4.640 -0.000 0.000 0.220 114 D C 1.970 178.248 176.300 -0.037 0.000 0.994 114 D CA 1.284 55.270 54.000 -0.023 0.000 0.890 114 D CB -0.577 40.195 40.800 -0.047 0.000 0.906 114 D HN 1.666 nan 8.370 nan 0.000 0.530 115 G N -1.092 107.706 108.800 -0.003 0.000 2.176 115 G HA2 0.096 4.056 3.960 -0.000 0.000 0.253 115 G HA3 0.096 4.056 3.960 -0.000 0.000 0.253 115 G C 0.708 175.477 174.900 -0.218 0.000 0.979 115 G CA 0.128 45.196 45.100 -0.053 0.000 0.641 115 G HN 1.415 nan 8.290 nan 0.000 0.530 116 G N -1.485 107.240 108.800 -0.126 0.000 2.906 116 G HA2 0.393 4.353 3.960 -0.000 0.000 0.686 116 G HA3 0.393 4.353 3.960 -0.000 0.000 0.686 116 G C -0.013 174.753 174.900 -0.223 0.000 1.170 116 G CA 0.508 45.506 45.100 -0.171 0.000 0.775 116 G HN 0.751 nan 8.290 nan 0.000 0.630 117 K N 0.482 120.697 120.400 -0.308 0.000 2.606 117 K HA 0.259 4.579 4.320 -0.000 0.000 0.199 117 K C 0.885 177.237 176.600 -0.413 0.000 1.403 117 K CA 0.559 56.557 56.287 -0.481 0.000 1.011 117 K CB 0.203 32.176 32.500 -0.879 0.000 1.623 117 K HN 0.449 nan 8.250 nan 0.000 0.512 118 F N 1.697 121.645 119.950 -0.004 0.000 2.370 118 F HA 0.480 5.007 4.527 -0.000 0.000 0.319 118 F C 0.803 176.602 175.800 -0.001 0.000 1.129 118 F CA -0.708 57.292 58.000 -0.001 0.000 1.109 118 F CB 0.538 39.540 39.000 0.004 0.000 1.262 118 F HN 0.148 nan 8.300 nan 0.000 0.534 119 A N 2.094 125.041 122.820 0.212 0.000 2.018 119 A HA -0.220 4.100 4.320 -0.000 0.000 0.263 119 A C 0.634 178.257 177.584 0.064 0.000 1.361 119 A CA 1.081 53.185 52.037 0.111 0.000 0.737 119 A CB -1.416 17.645 19.000 0.102 0.000 1.189 119 A HN 0.931 nan 8.150 nan 0.000 0.304 120 R N -0.462 120.060 120.500 0.036 0.000 2.563 120 R HA 0.596 4.936 4.340 -0.000 0.000 0.443 120 R C 0.300 176.594 176.300 -0.009 0.000 0.956 120 R CA 0.292 56.394 56.100 0.003 0.000 1.141 120 R CB -0.076 30.208 30.300 -0.027 0.000 1.553 120 R HN 1.464 nan 8.270 nan 0.000 0.577 121 A N 0.991 123.813 122.820 0.003 0.000 2.282 121 A HA 0.640 4.960 4.320 -0.000 0.000 0.324 121 A C -0.079 177.503 177.584 -0.003 0.000 1.119 121 A CA -0.617 51.417 52.037 -0.005 0.000 0.880 121 A CB 1.153 20.156 19.000 0.005 0.000 1.294 121 A HN 0.198 nan 8.150 nan 0.000 0.493 122 S N 0.034 115.730 115.700 -0.008 0.000 2.673 122 S HA 0.326 4.796 4.470 -0.000 0.000 0.308 122 S C 1.445 176.045 174.600 -0.001 0.000 1.246 122 S CA 1.316 59.513 58.200 -0.006 0.000 1.077 122 S CB -0.319 62.876 63.200 -0.008 0.000 0.814 122 S HN 2.220 nan 8.310 nan 0.000 0.503 123 G N 1.898 110.697 108.800 -0.001 0.000 2.200 123 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 123 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 123 G C 0.338 175.241 174.900 0.006 0.000 0.993 123 G CA 0.587 45.688 45.100 0.001 0.000 0.701 123 G HN 1.187 nan 8.290 nan 0.000 0.524 124 V N -2.189 117.731 119.914 0.010 0.000 3.234 124 V HA 0.940 5.060 4.120 -0.000 0.000 0.317 124 V C -0.029 176.076 176.094 0.018 0.000 1.081 124 V CA -0.468 61.840 62.300 0.014 0.000 1.037 124 V CB 1.803 33.638 31.823 0.019 0.000 1.148 124 V HN 1.350 nan 8.190 nan 0.000 0.453 125 N N -0.885 117.826 118.700 0.019 0.000 3.127 125 N HA 0.684 5.424 4.740 -0.000 0.000 0.239 125 N C -1.115 174.404 175.510 0.016 0.000 1.407 125 N CA -0.154 52.909 53.050 0.022 0.000 0.891 125 N CB 1.434 39.931 38.487 0.016 0.000 1.447 125 N HN 1.208 nan 8.380 nan 0.000 0.507 126 A N 0.095 122.926 122.820 0.019 0.000 2.320 126 A HA 0.718 5.038 4.320 -0.000 0.000 0.334 126 A C -0.888 176.692 177.584 -0.007 0.000 1.147 126 A CA -0.427 51.611 52.037 0.002 0.000 0.820 126 A CB 1.421 20.428 19.000 0.012 0.000 1.218 126 A HN 0.669 nan 8.150 nan 0.000 0.482 127 Q N 0.757 120.544 119.800 -0.022 0.000 2.348 127 Q HA 0.516 4.856 4.340 -0.000 0.000 0.265 127 Q C -1.317 174.658 176.000 -0.042 0.000 0.998 127 Q CA -0.446 55.342 55.803 -0.026 0.000 0.831 127 Q CB 1.253 29.976 28.738 -0.024 0.000 1.251 127 Q HN 0.681 nan 8.270 nan 0.000 0.456 128 L N 5.517 126.712 121.223 -0.046 0.000 2.361 128 L HA 0.263 4.603 4.340 -0.000 0.000 0.278 128 L C -0.717 176.102 176.870 -0.085 0.000 1.113 128 L CA 0.752 55.543 54.840 -0.082 0.000 0.849 128 L CB 0.206 42.210 42.059 -0.093 0.000 1.155 128 L HN 0.958 nan 8.230 nan 0.000 0.452 129 L N 2.401 123.565 121.223 -0.099 0.000 2.675 129 L HA 0.310 4.650 4.340 -0.000 0.000 0.178 129 L C 0.482 177.306 176.870 -0.078 0.000 1.135 129 L CA 0.007 54.804 54.840 -0.072 0.000 0.855 129 L CB -0.250 41.778 42.059 -0.052 0.000 1.235 129 L HN 0.496 nan 8.230 nan 0.000 0.499 130 T N -0.877 113.623 114.554 -0.090 0.000 2.895 130 T HA 0.467 4.817 4.350 -0.000 0.000 0.283 130 T C -1.045 173.595 174.700 -0.099 0.000 1.014 130 T CA -0.317 61.749 62.100 -0.056 0.000 1.037 130 T CB 1.953 70.807 68.868 -0.024 0.000 1.006 130 T HN 0.097 nan 8.240 nan 0.000 0.468 131 H N -0.243 118.827 119.070 -0.000 0.000 2.797 131 H HA 0.671 5.227 4.556 -0.000 0.000 0.362 131 H C -0.703 174.625 175.328 0.001 0.000 1.183 131 H CA -0.592 55.456 56.048 0.001 0.000 1.197 131 H CB 2.069 31.832 29.762 0.001 0.000 1.835 131 H HN 0.762 nan 8.280 nan 0.000 0.567 132 D N -1.791 118.729 120.400 0.200 0.000 2.769 132 D HA 0.157 4.797 4.640 -0.000 0.000 0.309 132 D C -0.020 176.315 176.300 0.058 0.000 1.315 132 D CA -0.537 53.516 54.000 0.088 0.000 0.780 132 D CB 1.098 41.937 40.800 0.065 0.000 1.312 132 D HN 0.452 nan 8.370 nan 0.000 0.437 133 R N -0.227 120.291 120.500 0.030 0.000 2.210 133 R HA 0.253 4.593 4.340 -0.000 0.000 0.203 133 R C 1.024 177.339 176.300 0.025 0.000 1.010 133 R CA 0.539 56.648 56.100 0.016 0.000 1.008 133 R CB 0.070 30.374 30.300 0.007 0.000 0.923 133 R HN 0.299 nan 8.270 nan 0.000 0.469 134 N N -0.392 118.327 118.700 0.031 0.000 2.516 134 N HA 0.037 4.777 4.740 -0.000 0.000 0.197 134 N C -0.414 175.118 175.510 0.037 0.000 1.064 134 N CA 0.399 53.467 53.050 0.029 0.000 0.866 134 N CB 1.467 39.967 38.487 0.021 0.000 1.255 134 N HN -0.087 nan 8.380 nan 0.000 0.447 135 V N 0.858 120.798 119.914 0.043 0.000 2.668 135 V HA 0.712 4.832 4.120 -0.000 0.000 0.304 135 V C -1.605 174.514 176.094 0.041 0.000 1.071 135 V CA -0.708 61.614 62.300 0.038 0.000 0.894 135 V CB 1.503 33.339 31.823 0.022 0.000 1.008 135 V HN 0.139 nan 8.190 nan 0.000 0.425 136 A N 6.314 129.151 122.820 0.029 0.000 2.288 136 A HA 0.818 5.138 4.320 -0.000 0.000 0.320 136 A C -0.542 177.011 177.584 -0.053 0.000 1.217 136 A CA -0.480 51.542 52.037 -0.025 0.000 0.840 136 A CB 1.368 20.340 19.000 -0.047 0.000 1.179 136 A HN 1.059 nan 8.150 nan 0.000 0.504 137 V N 2.455 122.324 119.914 -0.074 0.000 2.686 137 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 137 V C -0.017 176.025 176.094 -0.087 0.000 1.057 137 V CA -0.237 62.022 62.300 -0.068 0.000 1.012 137 V CB 1.386 33.176 31.823 -0.055 0.000 1.006 137 V HN 0.633 nan 8.190 nan 0.000 0.477 138 V N 3.615 123.480 119.914 -0.081 0.000 2.733 138 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 138 V C -0.293 175.746 176.094 -0.092 0.000 1.084 138 V CA -1.012 61.238 62.300 -0.083 0.000 0.905 138 V CB 2.008 33.786 31.823 -0.075 0.000 1.010 138 V HN 0.862 nan 8.190 nan 0.000 0.424 139 K N 5.228 125.583 120.400 -0.074 0.000 2.263 139 K HA 0.546 4.866 4.320 -0.000 0.000 0.282 139 K C -0.476 176.080 176.600 -0.073 0.000 1.089 139 K CA -0.429 55.816 56.287 -0.071 0.000 0.907 139 K CB 0.447 32.917 32.500 -0.049 0.000 1.148 139 K HN 0.591 nan 8.250 nan 0.000 0.470 140 L N 5.744 126.903 121.223 -0.107 0.000 2.476 140 L HA 0.133 4.473 4.340 -0.000 0.000 0.264 140 L C -0.998 175.841 176.870 -0.052 0.000 1.224 140 L CA -1.616 53.162 54.840 -0.103 0.000 0.821 140 L CB 0.330 42.273 42.059 -0.194 0.000 1.101 140 L HN 0.570 nan 8.230 nan 0.000 0.488 141 P HA -0.159 nan 4.420 nan 0.000 0.222 141 P C 1.108 178.404 177.300 -0.008 0.000 1.142 141 P CA 1.199 64.296 63.100 -0.005 0.000 0.788 141 P CB 0.082 31.790 31.700 0.014 0.000 0.767 142 S N -2.025 113.664 115.700 -0.018 0.000 2.558 142 S HA 0.302 4.772 4.470 -0.000 0.000 0.217 142 S C 1.635 176.223 174.600 -0.020 0.000 0.975 142 S CA 0.600 58.792 58.200 -0.013 0.000 0.912 142 S CB -0.801 62.391 63.200 -0.013 0.000 0.776 142 S HN 0.290 nan 8.310 nan 0.000 0.526 143 G N 0.783 109.565 108.800 -0.030 0.000 2.179 143 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 143 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 143 G C -0.221 174.655 174.900 -0.040 0.000 0.990 143 G CA 0.095 45.177 45.100 -0.030 0.000 0.646 143 G HN 0.684 nan 8.290 nan 0.000 0.517 144 E N 0.737 120.903 120.200 -0.056 0.000 2.331 144 E HA 0.481 4.831 4.350 -0.000 0.000 0.272 144 E C 0.475 177.024 176.600 -0.085 0.000 1.036 144 E CA -0.758 55.602 56.400 -0.068 0.000 0.864 144 E CB 0.214 29.865 29.700 -0.082 0.000 1.035 144 E HN 0.102 nan 8.360 nan 0.000 0.408 145 M N 4.200 123.757 119.600 -0.071 0.000 2.201 145 M HA 0.185 4.665 4.480 -0.000 0.000 0.345 145 M C -0.413 175.834 176.300 -0.088 0.000 1.352 145 M CA -0.319 54.938 55.300 -0.072 0.000 1.218 145 M CB -0.054 32.516 32.600 -0.049 0.000 1.512 145 M HN 0.225 nan 8.290 nan 0.000 0.447 146 K N 3.781 124.107 120.400 -0.122 0.000 2.240 146 K HA 0.389 4.709 4.320 -0.000 0.000 0.271 146 K C -0.545 175.998 176.600 -0.095 0.000 1.018 146 K CA -0.281 55.921 56.287 -0.142 0.000 0.874 146 K CB 0.969 33.304 32.500 -0.274 0.000 1.098 146 K HN 0.466 nan 8.250 nan 0.000 0.458 147 R N 4.403 124.868 120.500 -0.059 0.000 2.308 147 R HA 0.431 4.771 4.340 -0.000 0.000 0.305 147 R C -0.403 175.891 176.300 -0.010 0.000 1.053 147 R CA -0.439 55.643 56.100 -0.030 0.000 0.957 147 R CB 0.487 30.777 30.300 -0.016 0.000 1.022 147 R HN 0.452 nan 8.270 nan 0.000 0.461 148 L N 0.844 122.069 121.223 0.003 0.000 2.350 148 L HA 0.320 4.660 4.340 -0.000 0.000 0.260 148 L C -0.320 176.573 176.870 0.038 0.000 1.015 148 L CA -1.171 53.689 54.840 0.034 0.000 0.821 148 L CB 2.174 44.264 42.059 0.050 0.000 1.370 148 L HN 0.524 nan 8.230 nan 0.000 0.416 149 D N 2.982 123.412 120.400 0.050 0.000 2.371 149 D HA 0.077 4.717 4.640 -0.000 0.000 0.256 149 D C -1.612 174.720 176.300 0.054 0.000 1.193 149 D CA -1.407 52.622 54.000 0.047 0.000 0.881 149 D CB 1.706 42.533 40.800 0.045 0.000 1.143 149 D HN 0.244 nan 8.370 nan 0.000 0.473 150 P HA -0.181 nan 4.420 nan 0.000 0.224 150 P C 0.948 178.288 177.300 0.067 0.000 1.142 150 P CA 0.800 63.951 63.100 0.085 0.000 0.778 150 P CB 0.499 32.264 31.700 0.109 0.000 0.764 151 Q N -0.698 119.132 119.800 0.048 0.000 2.432 151 Q HA 0.032 4.372 4.340 -0.000 0.000 0.205 151 Q C 0.269 176.291 176.000 0.037 0.000 0.945 151 Q CA 0.171 55.995 55.803 0.035 0.000 0.924 151 Q CB -1.024 27.730 28.738 0.027 0.000 1.016 151 Q HN 0.148 nan 8.270 nan 0.000 0.503 152 C N 2.445 121.775 119.300 0.050 0.000 2.624 152 C HA 0.242 4.702 4.460 -0.000 0.000 0.397 152 C C 0.511 175.534 174.990 0.054 0.000 1.331 152 C CA -0.530 58.524 59.018 0.060 0.000 1.716 152 C CB -0.916 26.874 27.740 0.084 0.000 2.452 152 C HN 0.398 nan 8.230 nan 0.000 0.586 153 R N 2.213 122.737 120.500 0.039 0.000 2.707 153 R HA 0.619 4.959 4.340 -0.000 0.000 0.270 153 R C 0.098 176.411 176.300 0.021 0.000 1.083 153 R CA -0.025 56.066 56.100 -0.015 0.000 1.182 153 R CB 0.456 30.690 30.300 -0.110 0.000 1.084 153 R HN 0.844 nan 8.270 nan 0.000 0.528 154 A N 0.236 123.029 122.820 -0.045 0.000 2.564 154 A HA 0.499 4.819 4.320 -0.000 0.000 0.291 154 A C -1.272 176.305 177.584 -0.011 0.000 1.102 154 A CA -0.716 51.351 52.037 0.050 0.000 0.660 154 A CB 1.961 21.004 19.000 0.071 0.000 1.283 154 A HN 0.518 nan 8.150 nan 0.000 0.430 155 T N 1.312 115.908 114.554 0.069 0.000 2.807 155 T HA 0.535 4.885 4.350 -0.000 0.000 0.279 155 T C -0.108 174.619 174.700 0.046 0.000 0.993 155 T CA -0.126 62.006 62.100 0.053 0.000 0.970 155 T CB 0.654 69.590 68.868 0.113 0.000 0.950 155 T HN 0.464 nan 8.240 nan 0.000 0.441 156 I N 3.210 123.798 120.570 0.029 0.000 2.598 156 I HA 0.467 4.636 4.170 -0.000 0.000 0.284 156 I C 1.121 177.253 176.117 0.026 0.000 1.140 156 I CA 0.790 62.105 61.300 0.025 0.000 1.420 156 I CB 0.034 38.045 38.000 0.018 0.000 1.387 156 I HN 0.933 nan 8.210 nan 0.000 0.553 157 G N 4.362 113.176 108.800 0.023 0.000 2.459 157 G HA2 0.091 4.051 3.960 -0.000 0.000 0.685 157 G HA3 0.091 4.051 3.960 -0.000 0.000 0.685 157 G C -0.912 174.002 174.900 0.022 0.000 1.303 157 G CA -0.582 44.530 45.100 0.020 0.000 0.907 157 G HN 0.771 nan 8.290 nan 0.000 0.632 158 V N -1.189 118.735 119.914 0.017 0.000 2.716 158 V HA 0.841 4.961 4.120 -0.000 0.000 0.304 158 V C 1.168 177.271 176.094 0.015 0.000 1.053 158 V CA -0.768 61.541 62.300 0.016 0.000 0.984 158 V CB 1.407 33.236 31.823 0.010 0.000 1.021 158 V HN 1.375 nan 8.190 nan 0.000 0.467 159 V N 2.736 122.659 119.914 0.014 0.000 2.999 159 V HA 0.443 4.563 4.120 -0.000 0.000 0.307 159 V C 1.170 177.266 176.094 0.003 0.000 1.084 159 V CA 0.571 62.876 62.300 0.009 0.000 1.155 159 V CB 0.456 32.282 31.823 0.005 0.000 0.975 159 V HN 1.392 nan 8.190 nan 0.000 0.490 160 A N 2.786 125.605 122.820 -0.001 0.000 2.280 160 A HA 0.603 4.923 4.320 -0.000 0.000 0.268 160 A C 1.459 179.040 177.584 -0.005 0.000 1.111 160 A CA 0.229 52.264 52.037 -0.003 0.000 0.814 160 A CB -0.303 18.695 19.000 -0.003 0.000 1.093 160 A HN 2.293 nan 8.150 nan 0.000 0.498 161 G N -1.218 107.579 108.800 -0.004 0.000 2.160 161 G HA2 0.063 4.023 3.960 -0.000 0.000 0.251 161 G HA3 0.063 4.023 3.960 -0.000 0.000 0.251 161 G C 0.834 175.728 174.900 -0.009 0.000 1.008 161 G CA 0.677 45.774 45.100 -0.005 0.000 0.724 161 G HN 1.923 nan 8.290 nan 0.000 0.514 162 G N -1.260 107.535 108.800 -0.008 0.000 2.414 162 G HA2 0.519 4.479 3.960 -0.000 0.000 0.236 162 G HA3 0.519 4.479 3.960 -0.000 0.000 0.236 162 G C 1.454 176.345 174.900 -0.014 0.000 1.293 162 G CA 1.385 46.480 45.100 -0.009 0.000 0.869 162 G HN 1.933 nan 8.290 nan 0.000 0.556 163 G N 1.134 109.925 108.800 -0.016 0.000 2.157 163 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 163 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 163 G C 1.301 176.179 174.900 -0.036 0.000 0.979 163 G CA 0.793 45.880 45.100 -0.022 0.000 0.650 163 G HN 0.877 nan 8.290 nan 0.000 0.529 164 R N -0.035 120.443 120.500 -0.038 0.000 2.120 164 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 164 R C 2.238 178.488 176.300 -0.084 0.000 1.123 164 R CA 1.989 58.052 56.100 -0.061 0.000 0.975 164 R CB -0.412 29.860 30.300 -0.046 0.000 0.866 164 R HN 0.351 nan 8.270 nan 0.000 0.446 165 T N 1.021 115.544 114.554 -0.052 0.000 3.072 165 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 165 T C 0.668 175.338 174.700 -0.049 0.000 1.127 165 T CA 0.884 62.958 62.100 -0.045 0.000 1.107 165 T CB -0.093 68.770 68.868 -0.007 0.000 0.910 165 T HN 0.319 nan 8.240 nan 0.000 0.513 166 D N 1.227 121.596 120.400 -0.052 0.000 2.117 166 D HA -0.009 4.631 4.640 -0.000 0.000 0.198 166 D C 1.115 177.382 176.300 -0.056 0.000 0.982 166 D CA 1.033 55.007 54.000 -0.043 0.000 0.828 166 D CB 0.037 40.816 40.800 -0.036 0.000 0.967 166 D HN 0.362 nan 8.370 nan 0.000 0.464 167 K N 1.796 122.141 120.400 -0.091 0.000 2.205 167 K HA 0.211 4.531 4.320 -0.000 0.000 0.279 167 K C -2.361 174.149 176.600 -0.151 0.000 1.027 167 K CA -1.387 54.836 56.287 -0.106 0.000 0.932 167 K CB 1.300 33.725 32.500 -0.124 0.000 1.032 167 K HN -0.097 nan 8.250 nan 0.000 0.466 168 P HA 0.099 nan 4.420 nan 0.000 0.279 168 P C 0.000 177.256 177.300 -0.073 0.000 1.252 168 P CA -0.313 62.760 63.100 -0.046 0.000 0.811 168 P CB 0.509 32.226 31.700 0.029 0.000 1.035 169 F N 0.137 120.095 119.950 0.014 0.000 2.407 169 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 169 F C 2.119 177.934 175.800 0.026 0.000 1.097 169 F CA 0.926 58.934 58.000 0.013 0.000 1.422 169 F CB -0.346 38.656 39.000 0.004 0.000 1.067 169 F HN 0.036 nan 8.300 nan 0.000 0.539 170 V N -1.594 118.441 119.914 0.200 0.000 0.532 170 V HA -0.446 3.674 4.120 -0.000 0.000 0.092 170 V C 0.431 176.604 176.094 0.131 0.000 2.164 170 V CA 2.310 64.688 62.300 0.130 0.000 3.538 170 V CB -1.608 30.267 31.823 0.087 0.000 0.829 170 V HN 0.467 nan 8.190 nan 0.000 0.866 171 K N 0.193 120.682 120.400 0.150 0.000 2.328 171 K HA 0.908 5.228 4.320 -0.000 0.000 0.246 171 K C 0.747 177.427 176.600 0.133 0.000 0.955 171 K CA -0.182 56.180 56.287 0.125 0.000 0.817 171 K CB 2.443 35.003 32.500 0.101 0.000 1.208 171 K HN 0.323 nan 8.250 nan 0.000 0.432 172 A N 1.889 124.788 122.820 0.132 0.000 1.940 172 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 172 A C 2.045 179.719 177.584 0.150 0.000 1.176 172 A CA 2.063 54.220 52.037 0.200 0.000 0.631 172 A CB -1.405 17.727 19.000 0.221 0.000 0.814 172 A HN 0.973 nan 8.150 nan 0.000 0.446 173 G N -0.062 108.790 108.800 0.086 0.000 2.442 173 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 173 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 173 G C 1.390 176.290 174.900 0.000 0.000 1.141 173 G CA 1.110 46.213 45.100 0.005 0.000 0.763 173 G HN 0.544 nan 8.290 nan 0.000 0.554 174 N N 0.404 119.181 118.700 0.128 0.000 2.188 174 N HA -0.034 4.706 4.740 -0.000 0.000 0.184 174 N C 2.094 177.658 175.510 0.089 0.000 1.018 174 N CA 0.611 53.805 53.050 0.240 0.000 0.858 174 N CB -0.184 38.504 38.487 0.335 0.000 0.989 174 N HN 0.159 nan 8.380 nan 0.000 0.426 175 K N 0.526 120.782 120.400 -0.241 0.000 2.025 175 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 175 K C 1.875 177.978 176.600 -0.827 0.000 1.049 175 K CA 0.927 56.724 56.287 -0.816 0.000 0.933 175 K CB -0.536 31.357 32.500 -1.011 0.000 0.714 175 K HN 0.324 nan 8.250 nan 0.000 0.438 176 H N 0.533 119.110 119.070 -0.821 0.000 2.321 176 H HA -0.188 4.368 4.556 -0.000 0.000 0.295 176 H C 1.987 177.084 175.328 -0.385 0.000 1.102 176 H CA 2.361 58.047 56.048 -0.605 0.000 1.266 176 H CB -0.060 29.521 29.762 -0.301 0.000 1.363 176 H HN 0.311 nan 8.280 nan 0.000 0.492 177 H N 0.052 119.022 119.070 -0.168 0.000 2.353 177 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 177 H C 2.368 177.608 175.328 -0.147 0.000 1.090 177 H CA 1.552 57.523 56.048 -0.128 0.000 1.327 177 H CB -0.188 29.587 29.762 0.021 0.000 1.383 177 H HN 0.450 nan 8.280 nan 0.000 0.508 178 K N 0.119 120.497 120.400 -0.036 0.000 2.031 178 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 178 K C 2.103 178.621 176.600 -0.137 0.000 1.049 178 K CA 0.801 57.070 56.287 -0.030 0.000 0.939 178 K CB 0.047 32.578 32.500 0.052 0.000 0.717 178 K HN -0.040 nan 8.250 nan 0.000 0.438 179 M N 1.770 121.177 119.600 -0.322 0.000 2.195 179 M HA -0.162 4.318 4.480 -0.000 0.000 0.260 179 M C 1.781 177.973 176.300 -0.181 0.000 1.066 179 M CA 1.566 56.678 55.300 -0.313 0.000 1.089 179 M CB -0.207 32.062 32.600 -0.553 0.000 1.377 179 M HN 0.044 nan 8.290 nan 0.000 0.411 180 K N -0.872 119.399 120.400 -0.215 0.000 2.504 180 K HA 0.075 4.395 4.320 -0.000 0.000 0.195 180 K C 0.874 177.445 176.600 -0.048 0.000 1.036 180 K CA 0.974 57.174 56.287 -0.146 0.000 0.984 180 K CB 0.053 32.425 32.500 -0.214 0.000 0.788 180 K HN 0.310 nan 8.250 nan 0.000 0.488 181 A N 0.799 123.614 122.820 -0.010 0.000 2.500 181 A HA 0.240 4.560 4.320 -0.000 0.000 0.267 181 A C -0.219 177.454 177.584 0.149 0.000 1.290 181 A CA -0.452 51.634 52.037 0.082 0.000 0.928 181 A CB 0.191 19.248 19.000 0.096 0.000 1.066 181 A HN 0.014 nan 8.150 nan 0.000 0.516 182 R N -1.666 118.882 120.500 0.079 0.000 2.855 182 R HA 0.492 4.832 4.340 -0.000 0.000 0.266 182 R C -0.124 176.212 176.300 0.060 0.000 1.034 182 R CA -0.327 55.836 56.100 0.105 0.000 0.944 182 R CB 0.981 31.316 30.300 0.057 0.000 1.219 182 R HN 0.146 nan 8.270 nan 0.000 0.474 183 G N 0.756 109.602 108.800 0.077 0.000 2.977 183 G HA2 0.422 4.382 3.960 -0.000 0.000 0.306 183 G HA3 0.422 4.382 3.960 -0.000 0.000 0.306 183 G C -0.770 174.187 174.900 0.094 0.000 0.885 183 G CA 0.136 45.277 45.100 0.068 0.000 1.649 183 G HN 0.299 nan 8.290 nan 0.000 0.514 184 T N 0.440 115.041 114.554 0.079 0.000 3.097 184 T HA 0.299 4.649 4.350 -0.000 0.000 0.332 184 T C -0.792 173.960 174.700 0.087 0.000 1.269 184 T CA -0.890 61.279 62.100 0.114 0.000 1.076 184 T CB 2.258 71.186 68.868 0.100 0.000 1.209 184 T HN 0.405 nan 8.240 nan 0.000 0.474 185 K N 1.907 122.371 120.400 0.106 0.000 2.248 185 K HA 0.564 4.884 4.320 -0.000 0.000 0.281 185 K C -1.484 175.211 176.600 0.159 0.000 1.054 185 K CA -0.545 55.756 56.287 0.023 0.000 0.903 185 K CB 0.558 33.003 32.500 -0.091 0.000 1.077 185 K HN 0.672 nan 8.250 nan 0.000 0.474 186 W N 6.844 128.112 121.300 -0.053 0.000 3.107 186 W HA 0.509 5.169 4.660 -0.000 0.000 0.331 186 W C -2.249 174.250 176.519 -0.034 0.000 1.204 186 W CA -1.642 55.680 57.345 -0.039 0.000 1.184 186 W CB 1.075 30.503 29.460 -0.054 0.000 1.421 186 W HN 0.613 nan 8.180 nan 0.000 0.544 187 P HA 0.252 nan 4.420 nan 0.000 0.282 187 P C -1.210 175.738 177.300 -0.588 0.000 1.286 187 P CA -0.071 62.109 63.100 -1.534 0.000 0.777 187 P CB 0.722 31.563 31.700 -1.432 0.000 1.184 188 N N -0.580 117.855 118.700 -0.441 0.000 2.407 188 N HA 0.286 5.026 4.740 -0.000 0.000 0.277 188 N C -0.752 174.666 175.510 -0.154 0.000 0.995 188 N CA -0.431 52.507 53.050 -0.186 0.000 0.903 188 N CB 1.843 40.288 38.487 -0.070 0.000 1.218 188 N HN 0.087 nan 8.380 nan 0.000 0.487 189 V N 2.614 122.454 119.914 -0.123 0.000 2.465 189 V HA 0.298 4.418 4.120 -0.000 0.000 0.279 189 V C 0.926 176.962 176.094 -0.097 0.000 1.045 189 V CA -0.674 61.563 62.300 -0.105 0.000 0.938 189 V CB 0.867 32.634 31.823 -0.094 0.000 0.986 189 V HN 0.467 nan 8.190 nan 0.000 0.467 190 R N 2.751 123.202 120.500 -0.082 0.000 2.590 190 R HA 0.251 4.591 4.340 -0.000 0.000 0.274 190 R C 1.586 177.806 176.300 -0.133 0.000 1.061 190 R CA 0.683 56.736 56.100 -0.078 0.000 1.081 190 R CB 0.475 30.755 30.300 -0.034 0.000 0.984 190 R HN 0.946 nan 8.270 nan 0.000 0.448 191 G N 1.316 109.976 108.800 -0.232 0.000 2.440 191 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 191 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 191 G C 1.167 176.002 174.900 -0.108 0.000 1.154 191 G CA 0.581 45.384 45.100 -0.494 0.000 0.767 191 G HN 0.415 nan 8.290 nan 0.000 0.552 192 V N 1.309 121.243 119.914 0.033 0.000 2.568 192 V HA -0.076 4.044 4.120 -0.000 0.000 0.253 192 V C 3.022 179.126 176.094 0.017 0.000 1.072 192 V CA 1.710 64.047 62.300 0.061 0.000 1.084 192 V CB -0.443 31.409 31.823 0.049 0.000 0.676 192 V HN 0.467 nan 8.190 nan 0.000 0.469 193 A N -1.392 121.422 122.820 -0.011 0.000 2.259 193 A HA 0.294 4.614 4.320 -0.000 0.000 0.208 193 A C 1.072 178.647 177.584 -0.014 0.000 1.201 193 A CA 0.338 52.366 52.037 -0.014 0.000 0.824 193 A CB -0.294 18.689 19.000 -0.028 0.000 0.838 193 A HN 0.502 nan 8.150 nan 0.000 0.485 194 M N -0.552 119.043 119.600 -0.008 0.000 2.679 194 M HA 0.303 4.783 4.480 -0.000 0.000 0.287 194 M C -0.258 176.056 176.300 0.025 0.000 1.202 194 M CA -0.837 54.465 55.300 0.004 0.000 0.911 194 M CB 0.479 33.082 32.600 0.005 0.000 1.556 194 M HN 0.063 nan 8.290 nan 0.000 0.511 195 N N -0.009 118.707 118.700 0.027 0.000 2.493 195 N HA 0.317 5.057 4.740 -0.000 0.000 0.275 195 N C 0.351 175.886 175.510 0.042 0.000 1.186 195 N CA -0.033 53.034 53.050 0.028 0.000 0.978 195 N CB 1.380 39.878 38.487 0.018 0.000 1.184 195 N HN 0.745 nan 8.380 nan 0.000 0.487 196 A N 1.004 123.844 122.820 0.033 0.000 1.978 196 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 196 A C 2.004 179.604 177.584 0.027 0.000 1.170 196 A CA 1.328 53.386 52.037 0.034 0.000 0.636 196 A CB -0.620 18.392 19.000 0.021 0.000 0.810 196 A HN 0.474 nan 8.150 nan 0.000 0.448 197 V N 0.010 119.936 119.914 0.020 0.000 2.759 197 V HA -0.158 3.962 4.120 -0.000 0.000 0.256 197 V C 1.450 177.555 176.094 0.017 0.000 1.080 197 V CA 2.468 64.776 62.300 0.012 0.000 1.101 197 V CB -0.506 31.323 31.823 0.010 0.000 0.698 197 V HN 0.537 nan 8.190 nan 0.000 0.477 198 D N -1.761 118.660 120.400 0.036 0.000 2.301 198 D HA 0.152 4.792 4.640 -0.000 0.000 0.206 198 D C 0.500 176.862 176.300 0.102 0.000 0.979 198 D CA 0.594 54.626 54.000 0.053 0.000 0.874 198 D CB 0.357 41.187 40.800 0.050 0.000 0.968 198 D HN 0.679 nan 8.370 nan 0.000 0.510 199 H N -1.442 117.610 119.070 -0.030 0.000 3.079 199 H HA 0.168 4.724 4.556 -0.000 0.000 0.356 199 H C -2.108 173.191 175.328 -0.049 0.000 1.221 199 H CA -1.017 54.995 56.048 -0.061 0.000 1.185 199 H CB 2.272 31.995 29.762 -0.064 0.000 1.882 199 H HN -0.333 nan 8.280 nan 0.000 0.543 200 P HA -0.140 nan 4.420 nan 0.000 0.219 200 P C 0.765 178.161 177.300 0.159 0.000 1.146 200 P CA 1.422 64.389 63.100 -0.221 0.000 0.808 200 P CB 0.135 31.605 31.700 -0.383 0.000 0.779 201 F N -0.405 119.654 119.950 0.182 0.000 2.765 201 F HA 0.233 4.760 4.527 -0.000 0.000 0.302 201 F C 1.796 177.639 175.800 0.073 0.000 1.111 201 F CA -0.795 57.293 58.000 0.148 0.000 1.359 201 F CB 0.165 39.287 39.000 0.205 0.000 1.097 201 F HN -0.093 nan 8.300 nan 0.000 0.577 202 G N 0.344 109.303 108.800 0.265 0.000 2.599 202 G HA2 0.464 4.424 3.960 -0.000 0.000 0.264 202 G HA3 0.464 4.424 3.960 -0.000 0.000 0.264 202 G C 0.198 175.130 174.900 0.054 0.000 1.200 202 G CA 0.387 45.564 45.100 0.129 0.000 0.896 202 G HN 0.447 nan 8.290 nan 0.000 0.536 203 G N -1.622 107.194 108.800 0.027 0.000 2.710 203 G HA2 0.566 4.526 3.960 -0.000 0.000 0.668 203 G HA3 0.566 4.526 3.960 -0.000 0.000 0.668 203 G C 0.417 175.310 174.900 -0.012 0.000 1.320 203 G CA 0.367 45.472 45.100 0.009 0.000 0.860 203 G HN 2.918 nan 8.290 nan 0.000 0.538 204 G N -2.144 106.657 108.800 0.002 0.000 2.712 204 G HA2 0.462 4.422 3.960 -0.000 0.000 0.686 204 G HA3 0.462 4.422 3.960 -0.000 0.000 0.686 204 G C 1.285 176.211 174.900 0.043 0.000 1.181 204 G CA 0.766 45.879 45.100 0.022 0.000 0.762 204 G HN 2.402 nan 8.290 nan 0.000 0.641 205 G N 0.361 109.198 108.800 0.062 0.000 2.484 205 G HA2 0.345 4.305 3.960 -0.000 0.000 0.218 205 G HA3 0.345 4.305 3.960 -0.000 0.000 0.218 205 G C 0.826 175.760 174.900 0.056 0.000 1.130 205 G CA 1.529 46.658 45.100 0.049 0.000 0.784 205 G HN 1.233 nan 8.290 nan 0.000 0.543 206 R N -0.994 119.564 120.500 0.096 0.000 2.836 206 R HA 0.539 4.878 4.340 -0.000 0.000 0.269 206 R C -1.231 175.165 176.300 0.161 0.000 1.010 206 R CA -0.896 55.265 56.100 0.102 0.000 0.930 206 R CB 1.036 31.385 30.300 0.081 0.000 1.218 206 R HN -0.013 nan 8.270 nan 0.000 0.473 207 Q N 1.381 121.253 119.800 0.120 0.000 2.314 207 Q HA 0.253 4.593 4.340 -0.000 0.000 0.257 207 Q C -1.131 174.970 176.000 0.170 0.000 0.975 207 Q CA -0.191 55.673 55.803 0.102 0.000 0.933 207 Q CB 0.859 29.627 28.738 0.049 0.000 1.195 207 Q HN 0.787 nan 8.270 nan 0.000 0.426 208 H N 0.008 119.060 119.070 -0.030 0.000 3.005 208 H HA 0.449 5.005 4.556 -0.000 0.000 0.311 208 H C -3.070 172.190 175.328 -0.113 0.000 1.366 208 H CA -1.901 54.105 56.048 -0.071 0.000 1.210 208 H CB 0.662 30.386 29.762 -0.064 0.000 1.894 208 H HN 0.276 nan 8.280 nan 0.000 0.520 209 P HA 0.151 nan 4.420 nan 0.000 0.276 209 P C 0.604 177.671 177.300 -0.389 0.000 1.244 209 P CA 0.201 62.966 63.100 -0.557 0.000 0.801 209 P CB 1.665 32.791 31.700 -0.957 0.000 1.006 210 G N 2.628 111.267 108.800 -0.269 0.000 2.679 210 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.214 210 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.214 210 G C 0.509 175.376 174.900 -0.056 0.000 1.315 210 G CA 0.414 45.440 45.100 -0.124 0.000 0.836 210 G HN 0.484 nan 8.290 nan 0.000 0.580 211 K N 0.799 121.187 120.400 -0.020 0.000 2.440 211 K HA 0.328 4.648 4.320 -0.000 0.000 0.252 211 K C -2.217 174.362 176.600 -0.035 0.000 1.044 211 K CA -1.390 54.899 56.287 0.003 0.000 0.962 211 K CB 0.136 32.665 32.500 0.047 0.000 1.269 211 K HN 0.142 nan 8.250 nan 0.000 0.505 212 P HA 0.072 nan 4.420 nan 0.000 0.274 212 P C -0.642 176.679 177.300 0.035 0.000 1.231 212 P CA -0.083 63.013 63.100 -0.007 0.000 0.790 212 P CB 0.826 32.534 31.700 0.014 0.000 0.951 213 K N 0.191 120.608 120.400 0.027 0.000 2.217 213 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 213 K C 0.665 177.367 176.600 0.169 0.000 1.051 213 K CA 0.757 57.139 56.287 0.159 0.000 0.952 213 K CB -0.169 32.403 32.500 0.120 0.000 0.736 213 K HN 0.369 nan 8.250 nan 0.000 0.453 214 S N 1.802 117.559 115.700 0.095 0.000 2.429 214 S HA 0.108 4.578 4.470 -0.000 0.000 0.292 214 S C -0.153 174.488 174.600 0.068 0.000 1.183 214 S CA -0.341 57.903 58.200 0.074 0.000 1.088 214 S CB 0.078 63.307 63.200 0.048 0.000 1.018 214 S HN 0.113 nan 8.310 nan 0.000 0.511 215 I N 2.817 123.426 120.570 0.065 0.000 2.577 215 I HA 0.426 4.596 4.170 -0.000 0.000 0.305 215 I C 0.423 176.556 176.117 0.027 0.000 0.986 215 I CA -0.200 61.128 61.300 0.046 0.000 1.189 215 I CB 1.810 39.832 38.000 0.037 0.000 1.355 215 I HN 0.528 nan 8.210 nan 0.000 0.476 216 S N 5.111 120.822 115.700 0.018 0.000 2.592 216 S HA 0.246 4.716 4.470 -0.000 0.000 0.271 216 S C 1.351 175.955 174.600 0.006 0.000 1.326 216 S CA -0.221 57.986 58.200 0.012 0.000 1.024 216 S CB 0.705 63.911 63.200 0.009 0.000 0.921 216 S HN 0.678 nan 8.310 nan 0.000 0.527 217 R N 2.134 122.638 120.500 0.006 0.000 2.105 217 R HA -0.054 4.286 4.340 -0.000 0.000 0.239 217 R C 1.151 177.449 176.300 -0.002 0.000 1.135 217 R CA 1.358 57.459 56.100 0.003 0.000 0.967 217 R CB -0.857 29.445 30.300 0.004 0.000 0.861 217 R HN 0.683 nan 8.270 nan 0.000 0.442 218 N N 0.745 119.444 118.700 -0.002 0.000 2.550 218 N HA -0.032 4.708 4.740 -0.000 0.000 0.186 218 N C 0.293 175.798 175.510 -0.009 0.000 1.110 218 N CA 0.398 53.445 53.050 -0.005 0.000 0.912 218 N CB -0.131 38.354 38.487 -0.003 0.000 0.968 218 N HN 0.116 nan 8.380 nan 0.000 0.448 219 A N 2.739 125.553 122.820 -0.010 0.000 2.531 219 A HA 0.174 4.494 4.320 -0.000 0.000 0.236 219 A C -1.820 175.749 177.584 -0.025 0.000 1.062 219 A CA -0.713 51.313 52.037 -0.017 0.000 0.760 219 A CB -0.188 18.800 19.000 -0.019 0.000 0.995 219 A HN 0.062 nan 8.150 nan 0.000 0.501 220 P HA 0.249 nan 4.420 nan 0.000 0.274 220 P C -2.818 174.454 177.300 -0.047 0.000 1.231 220 P CA -1.550 61.529 63.100 -0.035 0.000 0.790 220 P CB 0.190 31.870 31.700 -0.033 0.000 0.951 221 P HA 0.079 nan 4.420 nan 0.000 0.271 221 P C 0.812 178.072 177.300 -0.067 0.000 1.226 221 P CA 0.843 63.909 63.100 -0.056 0.000 0.765 221 P CB 0.209 31.880 31.700 -0.049 0.000 0.835 222 G N 3.745 112.492 108.800 -0.089 0.000 2.428 222 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.199 222 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.199 222 G C 1.091 175.903 174.900 -0.147 0.000 1.005 222 G CA 0.074 45.110 45.100 -0.106 0.000 0.671 222 G HN 0.579 nan 8.290 nan 0.000 0.485 223 R N 0.832 121.257 120.500 -0.125 0.000 2.287 223 R HA 0.276 4.616 4.340 -0.000 0.000 0.197 223 R C 1.000 177.216 176.300 -0.140 0.000 0.900 223 R CA 0.386 56.404 56.100 -0.137 0.000 1.052 223 R CB 0.073 30.323 30.300 -0.083 0.000 1.117 223 R HN 0.141 nan 8.270 nan 0.000 0.568 224 K N 2.447 122.782 120.400 -0.108 0.000 2.167 224 K HA 0.098 4.418 4.320 -0.000 0.000 0.275 224 K C -0.884 175.652 176.600 -0.107 0.000 1.103 224 K CA -0.108 56.129 56.287 -0.083 0.000 0.963 224 K CB 0.274 32.743 32.500 -0.051 0.000 1.243 224 K HN 0.093 nan 8.250 nan 0.000 0.407 225 V N -0.024 119.805 119.914 -0.142 0.000 3.188 225 V HA 0.877 4.997 4.120 -0.000 0.000 0.305 225 V C 0.225 176.266 176.094 -0.087 0.000 1.232 225 V CA 0.032 62.231 62.300 -0.168 0.000 1.043 225 V CB 1.153 32.751 31.823 -0.374 0.000 1.068 225 V HN 0.857 nan 8.190 nan 0.000 0.439 226 G N 1.682 110.487 108.800 0.008 0.000 2.545 226 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.240 226 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.240 226 G C -0.806 174.174 174.900 0.134 0.000 1.172 226 G CA 0.262 45.483 45.100 0.200 0.000 0.949 226 G HN 1.169 nan 8.290 nan 0.000 0.574 227 D N 1.705 122.189 120.400 0.140 0.000 2.411 227 D HA 0.440 5.080 4.640 -0.000 0.000 0.225 227 D C 0.550 176.889 176.300 0.065 0.000 1.156 227 D CA -0.002 54.051 54.000 0.089 0.000 0.874 227 D CB 0.562 41.410 40.800 0.081 0.000 1.034 227 D HN 0.502 nan 8.370 nan 0.000 0.502 228 I N 1.629 122.228 120.570 0.047 0.000 2.483 228 I HA 0.067 4.237 4.170 -0.000 0.000 0.291 228 I C 1.139 177.273 176.117 0.028 0.000 1.112 228 I CA -0.157 61.162 61.300 0.032 0.000 1.350 228 I CB 0.250 38.264 38.000 0.022 0.000 1.419 228 I HN 0.446 nan 8.210 nan 0.000 0.523 229 A N 4.578 127.413 122.820 0.026 0.000 2.783 229 A HA -0.197 4.123 4.320 -0.000 0.000 0.292 229 A C 0.884 178.482 177.584 0.023 0.000 1.495 229 A CA 0.733 52.783 52.037 0.022 0.000 0.787 229 A CB -2.213 16.797 19.000 0.016 0.000 1.017 229 A HN 0.928 nan 8.150 nan 0.000 0.516 230 S N -0.777 114.940 115.700 0.028 0.000 2.546 230 S HA 0.255 4.725 4.470 -0.000 0.000 0.290 230 S C 0.915 175.528 174.600 0.022 0.000 1.262 230 S CA 0.385 58.601 58.200 0.027 0.000 1.083 230 S CB 0.825 64.044 63.200 0.033 0.000 0.859 230 S HN 0.548 nan 8.310 nan 0.000 0.495 231 K N 2.478 122.889 120.400 0.019 0.000 2.288 231 K HA -0.008 4.312 4.320 -0.000 0.000 0.201 231 K C 0.924 177.534 176.600 0.015 0.000 1.048 231 K CA 0.883 57.179 56.287 0.015 0.000 0.956 231 K CB -0.138 32.370 32.500 0.013 0.000 0.746 231 K HN 0.907 nan 8.250 nan 0.000 0.461 232 R N -1.046 119.464 120.500 0.017 0.000 2.752 232 R HA 0.271 4.611 4.340 -0.000 0.000 0.277 232 R C -1.256 175.056 176.300 0.020 0.000 1.024 232 R CA -0.919 55.191 56.100 0.017 0.000 0.866 232 R CB 0.909 31.217 30.300 0.014 0.000 1.278 232 R HN -0.033 nan 8.270 nan 0.000 0.473 233 T N -2.515 112.050 114.554 0.019 0.000 2.812 233 T HA 0.817 5.167 4.350 -0.000 0.000 0.294 233 T C 0.518 175.228 174.700 0.017 0.000 1.159 233 T CA -0.244 61.869 62.100 0.021 0.000 1.008 233 T CB 1.365 70.247 68.868 0.024 0.000 1.289 233 T HN 1.724 nan 8.240 nan 0.000 0.514 234 G N 0.820 109.631 108.800 0.018 0.000 2.681 234 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.220 234 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.220 234 G C 0.040 174.949 174.900 0.015 0.000 1.353 234 G CA 0.109 45.218 45.100 0.015 0.000 0.872 234 G HN 0.964 nan 8.290 nan 0.000 0.557 235 R N -0.210 120.298 120.500 0.013 0.000 2.507 235 R HA 0.340 4.680 4.340 -0.000 0.000 0.230 235 R C 1.436 177.742 176.300 0.010 0.000 0.897 235 R CA 0.276 56.383 56.100 0.012 0.000 1.006 235 R CB 0.700 31.007 30.300 0.012 0.000 1.341 235 R HN 0.965 nan 8.270 nan 0.000 0.604 236 G N 0.913 109.718 108.800 0.009 0.000 2.527 236 G HA2 0.428 4.388 3.960 -0.000 0.000 0.248 236 G HA3 0.428 4.388 3.960 -0.000 0.000 0.248 236 G C 0.382 175.286 174.900 0.007 0.000 1.231 236 G CA 0.564 45.668 45.100 0.007 0.000 0.838 236 G HN 0.348 nan 8.290 nan 0.000 0.570 237 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 0.005 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925