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 2v06_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMASVLSAAT ATDQGPVREN NQDACLADGI LYAVADGFGA RGHHASATAL DATA SEQUENCE KTLSAGFAAA PDRDGLLEAV QQANLRVFEL LGDEPTVSGT TLTAVAVFEP DATA SEQUENCE GQGGPLVVNI GDSPLYRIRD GHMEQLTDDH SVAGELVRMG EITRHEARWH DATA SEQUENCE PQRHLLTRAL GIGPHIGPDV FGIDCGPGDR LLISSDGLFA AADEALIVDA DATA SEQUENCE ATSPDPQVAV RRLVEVANDA GGSDNTTVVV IDLG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.911 174.900 0.019 0.000 0.946 0 G CA 0.000 45.110 45.100 0.016 0.000 0.502 1 M N 1.304 120.916 119.600 0.020 0.000 2.144 1 M HA 0.578 5.059 4.480 0.001 0.000 0.356 1 M C 0.911 177.228 176.300 0.028 0.000 1.217 1 M CA -0.922 54.392 55.300 0.022 0.000 1.087 1 M CB 0.468 33.080 32.600 0.020 0.000 1.609 1 M HN 0.899 nan 8.290 nan 0.000 0.467 2 A N 2.689 125.527 122.820 0.031 0.000 2.475 2 A HA 0.200 4.520 4.320 0.001 0.000 0.239 2 A C 1.409 179.016 177.584 0.039 0.000 1.087 2 A CA 0.529 52.589 52.037 0.038 0.000 0.779 2 A CB -0.038 18.987 19.000 0.041 0.000 1.036 2 A HN 1.003 nan 8.150 nan 0.000 0.506 3 S N -0.160 115.570 115.700 0.050 0.000 2.370 3 S HA -0.056 4.414 4.470 0.001 0.000 0.226 3 S C 0.543 175.167 174.600 0.039 0.000 1.033 3 S CA 1.546 59.778 58.200 0.052 0.000 1.011 3 S CB -0.552 62.691 63.200 0.071 0.000 0.852 3 S HN 0.819 nan 8.310 nan 0.000 0.457 4 V N 2.084 122.026 119.914 0.046 0.000 2.487 4 V HA 0.417 4.537 4.120 0.001 0.000 0.298 4 V C 0.721 176.835 176.094 0.033 0.000 1.028 4 V CA -0.697 61.624 62.300 0.034 0.000 0.860 4 V CB 1.686 33.555 31.823 0.076 0.000 0.991 4 V HN 0.375 nan 8.190 nan 0.000 0.427 5 L N 2.624 123.855 121.223 0.012 0.000 2.130 5 L HA 0.240 4.581 4.340 0.001 0.000 0.200 5 L C 0.936 177.816 176.870 0.017 0.000 1.075 5 L CA 1.047 55.895 54.840 0.014 0.000 0.768 5 L CB 0.222 42.284 42.059 0.005 0.000 0.933 5 L HN 0.839 nan 8.230 nan 0.000 0.451 6 S N -1.449 114.253 115.700 0.002 0.000 2.567 6 S HA 0.781 5.251 4.470 0.001 0.000 0.270 6 S C -1.135 173.450 174.600 -0.026 0.000 1.152 6 S CA -0.298 57.907 58.200 0.008 0.000 0.835 6 S CB 2.267 65.471 63.200 0.006 0.000 1.115 6 S HN 0.181 nan 8.310 nan 0.000 0.459 7 A N 0.522 123.342 122.820 -0.000 0.000 2.587 7 A HA 1.048 5.368 4.320 0.001 0.000 0.293 7 A C -0.583 177.011 177.584 0.016 0.000 1.087 7 A CA -0.487 51.526 52.037 -0.041 0.000 0.692 7 A CB 1.080 20.041 19.000 -0.065 0.000 1.291 7 A HN 2.312 nan 8.150 nan 0.000 0.407 8 A N -0.042 122.778 122.820 0.000 0.000 2.587 8 A HA 0.973 5.294 4.320 0.001 0.000 0.293 8 A C -0.350 177.251 177.584 0.029 0.000 1.087 8 A CA 0.087 52.138 52.037 0.023 0.000 0.692 8 A CB 1.436 20.439 19.000 0.005 0.000 1.291 8 A HN 2.291 nan 8.150 nan 0.000 0.407 9 T N -1.674 112.903 114.554 0.038 0.000 2.903 9 T HA 0.918 5.268 4.350 0.001 0.000 0.299 9 T C -0.540 174.176 174.700 0.026 0.000 1.093 9 T CA -0.081 62.043 62.100 0.040 0.000 1.002 9 T CB 1.718 70.622 68.868 0.060 0.000 1.127 9 T HN 2.357 nan 8.240 nan 0.000 0.488 10 A N 1.033 123.866 122.820 0.021 0.000 2.574 10 A HA 0.858 5.178 4.320 0.001 0.000 0.297 10 A C -0.429 177.166 177.584 0.018 0.000 1.062 10 A CA -0.810 51.236 52.037 0.015 0.000 0.686 10 A CB 1.922 20.924 19.000 0.004 0.000 1.285 10 A HN 1.152 nan 8.150 nan 0.000 0.403 11 T N 0.136 114.701 114.554 0.018 0.000 2.912 11 T HA 0.616 4.966 4.350 0.001 0.000 0.299 11 T C -2.201 172.508 174.700 0.016 0.000 1.052 11 T CA -0.281 61.832 62.100 0.021 0.000 0.996 11 T CB 1.516 70.402 68.868 0.030 0.000 1.070 11 T HN 0.787 nan 8.240 nan 0.000 0.465 12 D N 2.125 122.534 120.400 0.015 0.000 2.936 12 D HA 0.280 4.920 4.640 0.001 0.000 0.238 12 D C 0.627 176.934 176.300 0.013 0.000 1.248 12 D CA -0.424 53.582 54.000 0.009 0.000 0.903 12 D CB 2.326 43.127 40.800 0.001 0.000 1.544 12 D HN 0.572 nan 8.370 nan 0.000 0.543 13 Q N 2.778 122.584 119.800 0.011 0.000 2.167 13 Q HA 0.139 4.479 4.340 0.001 0.000 0.202 13 Q C 0.798 176.803 176.000 0.008 0.000 0.970 13 Q CA 1.279 57.088 55.803 0.010 0.000 0.855 13 Q CB -0.164 28.577 28.738 0.005 0.000 0.911 13 Q HN 0.781 nan 8.270 nan 0.000 0.438 14 G N 0.117 108.920 108.800 0.005 0.000 2.814 14 G HA2 -0.182 3.778 3.960 0.001 0.000 0.677 14 G HA3 -0.182 3.778 3.960 0.001 0.000 0.677 14 G C -2.183 172.717 174.900 0.001 0.000 1.429 14 G CA -0.250 44.852 45.100 0.003 0.000 0.868 14 G HN 0.269 nan 8.290 nan 0.000 0.553 15 P HA 0.178 nan 4.420 nan 0.000 0.249 15 P C 1.318 178.616 177.300 -0.004 0.000 1.229 15 P CA 1.022 64.121 63.100 -0.003 0.000 0.788 15 P CB 0.386 32.084 31.700 -0.003 0.000 1.072 16 V N -0.764 119.148 119.914 -0.002 0.000 2.854 16 V HA 0.140 4.260 4.120 0.001 0.000 0.236 16 V C 1.145 177.235 176.094 -0.007 0.000 1.157 16 V CA 0.401 62.699 62.300 -0.004 0.000 1.187 16 V CB -0.317 31.506 31.823 -0.001 0.000 0.949 16 V HN -0.032 nan 8.190 nan 0.000 0.488 17 R N 1.593 122.091 120.500 -0.004 0.000 2.590 17 R HA 0.130 4.471 4.340 0.001 0.000 0.274 17 R C 1.054 177.344 176.300 -0.017 0.000 1.061 17 R CA 0.198 56.293 56.100 -0.009 0.000 1.081 17 R CB 0.062 30.361 30.300 -0.001 0.000 0.984 17 R HN 0.512 nan 8.270 nan 0.000 0.448 18 E N 1.019 121.203 120.200 -0.027 0.000 2.371 18 E HA -0.050 4.300 4.350 0.001 0.000 0.194 18 E C -0.310 176.258 176.600 -0.054 0.000 1.012 18 E CA 0.671 57.049 56.400 -0.037 0.000 0.860 18 E CB 0.187 29.862 29.700 -0.042 0.000 0.811 18 E HN 0.486 nan 8.360 nan 0.000 0.502 19 N N 0.124 118.789 118.700 -0.059 0.000 2.357 19 N HA 0.147 4.888 4.740 0.001 0.000 0.284 19 N C -1.194 174.294 175.510 -0.037 0.000 1.236 19 N CA -0.719 52.283 53.050 -0.080 0.000 0.774 19 N CB 1.186 39.571 38.487 -0.169 0.000 1.534 19 N HN -0.156 nan 8.380 nan 0.000 0.478 20 N N 1.108 119.796 118.700 -0.020 0.000 2.527 20 N HA 0.157 4.897 4.740 0.001 0.000 0.236 20 N C -0.656 174.875 175.510 0.035 0.000 0.999 20 N CA 0.012 53.070 53.050 0.014 0.000 0.935 20 N CB 0.639 39.141 38.487 0.024 0.000 1.132 20 N HN 0.531 nan 8.380 nan 0.000 0.511 21 Q N 0.711 120.538 119.800 0.044 0.000 2.280 21 Q HA 0.132 4.472 4.340 0.001 0.000 0.201 21 Q C -0.643 175.408 176.000 0.086 0.000 0.890 21 Q CA -0.136 55.713 55.803 0.077 0.000 0.947 21 Q CB 0.571 29.351 28.738 0.069 0.000 1.081 21 Q HN 0.539 nan 8.270 nan 0.000 0.502 22 D N 0.851 121.296 120.400 0.075 0.000 2.329 22 D HA 0.502 5.143 4.640 0.001 0.000 0.246 22 D C -0.544 175.797 176.300 0.067 0.000 1.111 22 D CA 0.050 54.095 54.000 0.074 0.000 0.941 22 D CB 1.267 42.107 40.800 0.067 0.000 1.169 22 D HN 0.156 nan 8.370 nan 0.000 0.441 23 A N 0.189 123.047 122.820 0.062 0.000 2.587 23 A HA 0.668 4.989 4.320 0.001 0.000 0.293 23 A C -1.218 176.395 177.584 0.048 0.000 1.087 23 A CA -0.533 51.535 52.037 0.052 0.000 0.692 23 A CB 1.392 20.421 19.000 0.049 0.000 1.291 23 A HN 0.604 nan 8.150 nan 0.000 0.407 24 C N -0.027 119.298 119.300 0.042 0.000 3.080 24 C HA 0.895 5.355 4.460 0.001 0.000 0.307 24 C C -1.530 173.477 174.990 0.030 0.000 1.311 24 C CA -0.400 58.644 59.018 0.042 0.000 1.533 24 C CB 1.655 29.425 27.740 0.050 0.000 1.970 24 C HN 1.070 nan 8.230 nan 0.000 0.467 25 L N 2.428 123.667 121.223 0.027 0.000 2.455 25 L HA 0.852 5.193 4.340 0.001 0.000 0.264 25 L C -0.766 176.093 176.870 -0.018 0.000 0.968 25 L CA -0.096 54.738 54.840 -0.011 0.000 0.827 25 L CB 1.723 43.755 42.059 -0.044 0.000 1.317 25 L HN 0.845 nan 8.230 nan 0.000 0.407 26 A N 3.109 125.891 122.820 -0.064 0.000 2.457 26 A HA 0.671 4.991 4.320 0.001 0.000 0.283 26 A C -1.572 175.862 177.584 -0.249 0.000 1.166 26 A CA -0.334 51.600 52.037 -0.171 0.000 0.740 26 A CB 0.688 19.765 19.000 0.128 0.000 1.181 26 A HN 0.600 nan 8.150 nan 0.000 0.446 27 D N 2.216 122.361 120.400 -0.425 0.000 2.323 27 D HA 0.498 5.138 4.640 0.001 0.000 0.242 27 D C 0.927 177.078 176.300 -0.249 0.000 1.347 27 D CA 1.192 55.051 54.000 -0.234 0.000 0.988 27 D CB 0.747 41.459 40.800 -0.148 0.000 1.314 27 D HN 1.356 nan 8.370 nan 0.000 0.564 28 G N 3.363 112.067 108.800 -0.159 0.000 2.591 28 G HA2 -0.331 3.629 3.960 0.001 0.000 0.298 28 G HA3 -0.331 3.629 3.960 0.001 0.000 0.298 28 G C 1.180 175.985 174.900 -0.158 0.000 1.195 28 G CA 0.547 45.597 45.100 -0.084 0.000 0.989 28 G HN 0.987 nan 8.290 nan 0.000 0.551 29 I N -0.938 119.584 120.570 -0.079 0.000 3.735 29 I HA 0.638 4.808 4.170 0.001 0.000 0.310 29 I C 0.748 176.692 176.117 -0.288 0.000 1.270 29 I CA -0.046 61.217 61.300 -0.061 0.000 1.207 29 I CB 0.053 38.053 38.000 0.000 0.000 1.013 29 I HN 0.334 nan 8.210 nan 0.000 0.452 30 L N 1.669 122.560 121.223 -0.553 0.000 2.295 30 L HA 0.554 4.894 4.340 0.001 0.000 0.285 30 L C -1.436 174.943 176.870 -0.818 0.000 1.035 30 L CA -0.334 54.116 54.840 -0.651 0.000 0.806 30 L CB 0.825 42.461 42.059 -0.706 0.000 1.214 30 L HN 0.057 nan 8.230 nan 0.000 0.426 31 Y N 3.892 124.075 120.300 -0.196 0.000 2.457 31 Y HA 0.840 5.391 4.550 0.001 0.000 0.343 31 Y C -0.036 175.803 175.900 -0.101 0.000 0.994 31 Y CA -0.509 57.524 58.100 -0.113 0.000 1.031 31 Y CB 2.189 40.601 38.460 -0.080 0.000 1.246 31 Y HN 0.800 nan 8.280 nan 0.000 0.449 32 A N 1.418 124.278 122.820 0.067 0.000 2.612 32 A HA 0.865 5.185 4.320 0.001 0.000 0.293 32 A C -2.114 175.500 177.584 0.050 0.000 1.075 32 A CA -0.730 51.327 52.037 0.033 0.000 0.680 32 A CB 1.342 20.332 19.000 -0.016 0.000 1.279 32 A HN 0.452 nan 8.150 nan 0.000 0.411 33 V N 0.314 120.257 119.914 0.049 0.000 2.656 33 V HA 0.819 4.939 4.120 0.001 0.000 0.307 33 V C 0.082 176.208 176.094 0.054 0.000 1.051 33 V CA -0.034 62.299 62.300 0.056 0.000 0.893 33 V CB 1.758 33.622 31.823 0.069 0.000 0.999 33 V HN 1.699 nan 8.190 nan 0.000 0.426 34 A N 2.500 125.355 122.820 0.058 0.000 2.353 34 A HA 0.693 5.013 4.320 0.001 0.000 0.299 34 A C -1.087 176.546 177.584 0.081 0.000 1.089 34 A CA -0.450 51.626 52.037 0.065 0.000 0.736 34 A CB 1.180 20.212 19.000 0.054 0.000 1.195 34 A HN 0.732 nan 8.150 nan 0.000 0.447 35 D N 2.917 123.379 120.400 0.102 0.000 2.443 35 D HA 0.478 5.118 4.640 0.001 0.000 0.221 35 D C 0.593 176.989 176.300 0.160 0.000 1.097 35 D CA 0.249 54.324 54.000 0.125 0.000 0.865 35 D CB 1.112 41.991 40.800 0.132 0.000 1.034 35 D HN 0.633 nan 8.370 nan 0.000 0.511 36 G N 2.345 111.222 108.800 0.127 0.000 2.539 36 G HA2 0.490 4.451 3.960 0.001 0.000 0.258 36 G HA3 0.490 4.451 3.960 0.001 0.000 0.258 36 G C -0.465 174.547 174.900 0.188 0.000 1.202 36 G CA -0.453 44.706 45.100 0.098 0.000 0.851 36 G HN 0.467 nan 8.290 nan 0.000 0.556 37 F N -0.732 119.258 119.950 0.067 0.000 2.613 37 F HA 0.848 5.375 4.527 0.000 0.000 0.314 37 F C 0.363 176.194 175.800 0.053 0.000 1.075 37 F CA -0.589 57.444 58.000 0.055 0.000 0.945 37 F CB 1.361 40.397 39.000 0.059 0.000 1.310 37 F HN 1.453 nan 8.300 nan 0.000 0.467 38 G N 0.460 109.401 108.800 0.235 0.000 2.685 38 G HA2 0.291 4.251 3.960 0.001 0.000 0.387 38 G HA3 0.291 4.251 3.960 0.001 0.000 0.387 38 G C 0.425 175.347 174.900 0.036 0.000 1.324 38 G CA -0.094 45.083 45.100 0.129 0.000 0.878 38 G HN 1.837 nan 8.290 nan 0.000 0.527 39 A N -0.443 122.392 122.820 0.026 0.000 2.024 39 A HA 0.088 4.409 4.320 0.001 0.000 0.220 39 A C 1.983 179.562 177.584 -0.007 0.000 1.164 39 A CA 2.188 54.224 52.037 -0.001 0.000 0.643 39 A CB -0.169 18.837 19.000 0.009 0.000 0.806 39 A HN 0.774 nan 8.150 nan 0.000 0.451 40 R N -1.037 119.464 120.500 0.002 0.000 2.748 40 R HA 0.209 4.549 4.340 0.001 0.000 0.395 40 R C 1.528 177.853 176.300 0.042 0.000 1.128 40 R CA 0.324 56.432 56.100 0.014 0.000 1.042 40 R CB 0.162 30.461 30.300 -0.001 0.000 1.392 40 R HN 0.371 nan 8.270 nan 0.000 0.582 41 G N 1.120 109.947 108.800 0.045 0.000 2.432 41 G HA2 -0.313 3.647 3.960 0.001 0.000 0.219 41 G HA3 -0.313 3.647 3.960 0.001 0.000 0.219 41 G C 1.354 176.309 174.900 0.091 0.000 1.135 41 G CA 0.880 45.980 45.100 -0.001 0.000 0.767 41 G HN 0.476 nan 8.290 nan 0.000 0.550 42 H N 0.098 119.119 119.070 -0.081 0.000 2.321 42 H HA -0.085 4.471 4.556 0.000 0.000 0.300 42 H C 2.016 177.382 175.328 0.063 0.000 1.087 42 H CA 1.686 57.718 56.048 -0.027 0.000 1.319 42 H CB -1.313 28.414 29.762 -0.058 0.000 1.379 42 H HN 0.584 nan 8.280 nan 0.000 0.501 43 H N 0.678 119.529 119.070 -0.364 0.000 2.353 43 H HA 0.034 4.590 4.556 0.000 0.000 0.300 43 H C 2.459 177.703 175.328 -0.139 0.000 1.090 43 H CA 0.805 56.661 56.048 -0.320 0.000 1.327 43 H CB 0.180 29.751 29.762 -0.319 0.000 1.383 43 H HN 0.539 nan 8.280 nan 0.000 0.508 44 A N 0.842 123.682 122.820 0.033 0.000 1.873 44 A HA -0.211 4.109 4.320 0.001 0.000 0.215 44 A C 2.582 180.169 177.584 0.006 0.000 1.186 44 A CA 1.828 53.860 52.037 -0.009 0.000 0.616 44 A CB -0.718 18.231 19.000 -0.085 0.000 0.823 44 A HN 0.520 nan 8.150 nan 0.000 0.442 45 S N 0.206 115.920 115.700 0.022 0.000 2.368 45 S HA 0.063 4.534 4.470 0.001 0.000 0.224 45 S C 2.134 176.753 174.600 0.032 0.000 1.029 45 S CA 1.318 59.540 58.200 0.037 0.000 0.988 45 S CB -0.727 62.508 63.200 0.058 0.000 0.838 45 S HN 0.876 nan 8.310 nan 0.000 0.462 46 A N 1.826 124.665 122.820 0.033 0.000 1.898 46 A HA -0.003 4.317 4.320 0.001 0.000 0.216 46 A C 2.430 180.016 177.584 0.003 0.000 1.181 46 A CA 2.005 54.054 52.037 0.020 0.000 0.620 46 A CB -1.609 17.404 19.000 0.021 0.000 0.819 46 A HN 0.557 nan 8.150 nan 0.000 0.442 47 T N 0.311 114.859 114.554 -0.009 0.000 2.777 47 T HA 0.018 4.368 4.350 0.001 0.000 0.266 47 T C 2.230 176.930 174.700 -0.000 0.000 1.040 47 T CA 1.438 63.527 62.100 -0.018 0.000 1.141 47 T CB -0.443 68.406 68.868 -0.032 0.000 0.868 47 T HN 0.585 nan 8.240 nan 0.000 0.444 48 A N 1.475 124.301 122.820 0.009 0.000 1.883 48 A HA -0.031 4.290 4.320 0.001 0.000 0.217 48 A C 2.290 179.883 177.584 0.015 0.000 1.186 48 A CA 1.317 53.365 52.037 0.017 0.000 0.624 48 A CB -0.861 18.153 19.000 0.024 0.000 0.822 48 A HN 0.484 nan 8.150 nan 0.000 0.444 49 L N -1.233 119.997 121.223 0.013 0.000 2.156 49 L HA -0.145 4.195 4.340 0.001 0.000 0.208 49 L C 2.538 179.411 176.870 0.004 0.000 1.095 49 L CA 1.470 56.314 54.840 0.006 0.000 0.770 49 L CB -0.452 41.612 42.059 0.007 0.000 0.914 49 L HN 0.357 nan 8.230 nan 0.000 0.439 50 K N -0.349 120.053 120.400 0.004 0.000 2.057 50 K HA -0.116 4.204 4.320 0.001 0.000 0.207 50 K C 2.094 178.700 176.600 0.010 0.000 1.049 50 K CA 1.791 58.080 56.287 0.003 0.000 0.931 50 K CB -0.217 32.280 32.500 -0.005 0.000 0.714 50 K HN 0.225 nan 8.250 nan 0.000 0.440 51 T N 1.743 116.304 114.554 0.012 0.000 2.777 51 T HA -0.110 4.240 4.350 0.001 0.000 0.266 51 T C 1.713 176.434 174.700 0.036 0.000 1.040 51 T CA 0.928 63.041 62.100 0.021 0.000 1.141 51 T CB -0.193 68.687 68.868 0.020 0.000 0.868 51 T HN 0.088 nan 8.240 nan 0.000 0.444 52 L N 2.178 123.421 121.223 0.032 0.000 2.012 52 L HA -0.133 4.208 4.340 0.001 0.000 0.210 52 L C 2.602 179.513 176.870 0.068 0.000 1.073 52 L CA 2.347 57.213 54.840 0.043 0.000 0.748 52 L CB -0.990 41.075 42.059 0.011 0.000 0.891 52 L HN 0.354 nan 8.230 nan 0.000 0.431 53 S N -0.450 115.275 115.700 0.041 0.000 2.368 53 S HA -0.137 4.334 4.470 0.001 0.000 0.225 53 S C 2.134 176.789 174.600 0.092 0.000 1.030 53 S CA 0.927 59.163 58.200 0.060 0.000 0.999 53 S CB -1.128 62.083 63.200 0.018 0.000 0.844 53 S HN 0.553 nan 8.310 nan 0.000 0.459 54 A N 1.951 124.807 122.820 0.059 0.000 1.902 54 A HA 0.220 4.540 4.320 0.001 0.000 0.217 54 A C 2.426 180.047 177.584 0.061 0.000 1.181 54 A CA 1.595 53.660 52.037 0.048 0.000 0.623 54 A CB -1.752 17.265 19.000 0.028 0.000 0.818 54 A HN 0.670 nan 8.150 nan 0.000 0.443 55 G N -1.638 107.210 108.800 0.080 0.000 2.408 55 G HA2 -0.172 3.788 3.960 0.001 0.000 0.217 55 G HA3 -0.172 3.788 3.960 0.001 0.000 0.217 55 G C 1.447 176.418 174.900 0.119 0.000 1.150 55 G CA 1.059 46.210 45.100 0.084 0.000 0.776 55 G HN 0.461 nan 8.290 nan 0.000 0.542 56 F N 2.352 122.309 119.950 0.013 0.000 2.146 56 F HA 0.135 4.662 4.527 0.000 0.000 0.298 56 F C 2.760 178.572 175.800 0.020 0.000 1.096 56 F CA 1.133 59.146 58.000 0.022 0.000 1.275 56 F CB -0.184 38.819 39.000 0.005 0.000 1.008 56 F HN 0.214 nan 8.300 nan 0.000 0.480 57 A N 0.253 123.104 122.820 0.052 0.000 1.940 57 A HA -0.083 4.237 4.320 0.001 0.000 0.219 57 A C 2.328 179.852 177.584 -0.100 0.000 1.176 57 A CA 1.696 53.706 52.037 -0.044 0.000 0.631 57 A CB -1.469 17.545 19.000 0.022 0.000 0.814 57 A HN 0.460 nan 8.150 nan 0.000 0.446 58 A N -1.473 121.309 122.820 -0.062 0.000 2.067 58 A HA 0.495 4.815 4.320 0.001 0.000 0.217 58 A C 1.216 178.744 177.584 -0.093 0.000 1.156 58 A CA 1.343 53.345 52.037 -0.059 0.000 0.683 58 A CB -0.317 18.669 19.000 -0.024 0.000 0.808 58 A HN 1.422 nan 8.150 nan 0.000 0.455 59 A N 0.100 122.830 122.820 -0.150 0.000 3.307 59 A HA 0.541 4.861 4.320 0.001 0.000 0.289 59 A C -2.957 174.433 177.584 -0.324 0.000 1.138 59 A CA -0.787 51.154 52.037 -0.161 0.000 0.860 59 A CB 0.521 19.479 19.000 -0.069 0.000 1.318 59 A HN 0.096 nan 8.150 nan 0.000 0.551 60 P HA 0.279 nan 4.420 nan 0.000 0.231 60 P C -1.266 175.898 177.300 -0.227 0.000 1.811 60 P CA 0.476 63.012 63.100 -0.940 0.000 1.051 60 P CB 0.150 31.365 31.700 -0.808 0.000 1.951 61 D N -0.092 120.275 120.400 -0.054 0.000 2.652 61 D HA 0.172 4.813 4.640 0.001 0.000 0.285 61 D C 1.119 177.461 176.300 0.071 0.000 1.173 61 D CA -1.067 52.879 54.000 -0.091 0.000 0.981 61 D CB 1.026 41.727 40.800 -0.166 0.000 1.440 61 D HN -0.068 nan 8.370 nan 0.000 0.485 62 R N -0.241 120.141 120.500 -0.196 0.000 2.070 62 R HA -0.147 4.193 4.340 0.001 0.000 0.233 62 R C 0.750 177.104 176.300 0.091 0.000 1.137 62 R CA 1.953 58.064 56.100 0.018 0.000 0.945 62 R CB -0.387 29.853 30.300 -0.100 0.000 0.845 62 R HN 0.396 nan 8.270 nan 0.000 0.430 63 D N -0.493 119.917 120.400 0.017 0.000 2.178 63 D HA -0.089 4.552 4.640 0.001 0.000 0.201 63 D C 1.742 178.083 176.300 0.068 0.000 0.980 63 D CA 1.502 55.521 54.000 0.032 0.000 0.842 63 D CB -0.509 40.291 40.800 -0.000 0.000 0.948 63 D HN 0.554 nan 8.370 nan 0.000 0.472 64 G N 0.782 109.628 108.800 0.078 0.000 2.408 64 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 64 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 64 G C 1.582 176.607 174.900 0.207 0.000 1.150 64 G CA 0.461 45.617 45.100 0.093 0.000 0.776 64 G HN 0.249 nan 8.290 nan 0.000 0.542 65 L N 0.010 121.441 121.223 0.346 0.000 2.056 65 L HA 0.123 4.463 4.340 0.001 0.000 0.207 65 L C 2.536 179.517 176.870 0.185 0.000 1.078 65 L CA 1.342 56.405 54.840 0.372 0.000 0.749 65 L CB -0.580 41.716 42.059 0.396 0.000 0.901 65 L HN 0.157 nan 8.230 nan 0.000 0.433 66 L N -0.064 121.246 121.223 0.143 0.000 2.012 66 L HA -0.241 4.099 4.340 0.001 0.000 0.210 66 L C 2.487 179.400 176.870 0.071 0.000 1.073 66 L CA 2.099 56.992 54.840 0.088 0.000 0.748 66 L CB -0.661 41.438 42.059 0.067 0.000 0.891 66 L HN 0.467 nan 8.230 nan 0.000 0.431 67 E N -0.718 119.528 120.200 0.076 0.000 2.058 67 E HA -0.238 4.112 4.350 0.001 0.000 0.194 67 E C 2.156 178.795 176.600 0.065 0.000 0.997 67 E CA 1.237 57.672 56.400 0.059 0.000 0.801 67 E CB -0.552 29.178 29.700 0.051 0.000 0.746 67 E HN 0.577 nan 8.360 nan 0.000 0.450 68 A N 1.301 124.177 122.820 0.093 0.000 1.933 68 A HA -0.139 4.181 4.320 0.001 0.000 0.218 68 A C 2.547 180.170 177.584 0.066 0.000 1.175 68 A CA 1.276 53.368 52.037 0.093 0.000 0.628 68 A CB -0.703 18.385 19.000 0.147 0.000 0.814 68 A HN 0.151 nan 8.150 nan 0.000 0.444 69 V N -0.024 119.926 119.914 0.060 0.000 2.358 69 V HA -0.244 3.876 4.120 0.001 0.000 0.246 69 V C 2.725 178.835 176.094 0.027 0.000 1.047 69 V CA 1.941 64.264 62.300 0.038 0.000 1.035 69 V CB -0.707 31.137 31.823 0.034 0.000 0.658 69 V HN 0.546 nan 8.190 nan 0.000 0.452 70 Q N -0.437 119.379 119.800 0.026 0.000 2.050 70 Q HA -0.213 4.127 4.340 0.001 0.000 0.202 70 Q C 2.354 178.371 176.000 0.029 0.000 0.980 70 Q CA 1.410 57.223 55.803 0.016 0.000 0.840 70 Q CB -0.417 28.334 28.738 0.020 0.000 0.898 70 Q HN 0.570 nan 8.270 nan 0.000 0.424 71 Q N -0.017 119.805 119.800 0.037 0.000 2.167 71 Q HA -0.005 4.336 4.340 0.001 0.000 0.202 71 Q C 1.997 178.021 176.000 0.040 0.000 0.970 71 Q CA 1.278 57.105 55.803 0.040 0.000 0.855 71 Q CB -0.461 28.300 28.738 0.039 0.000 0.911 71 Q HN 0.372 nan 8.270 nan 0.000 0.438 72 A N 1.250 124.092 122.820 0.038 0.000 1.902 72 A HA -0.257 4.063 4.320 0.001 0.000 0.217 72 A C 2.023 179.632 177.584 0.042 0.000 1.181 72 A CA 1.883 53.941 52.037 0.035 0.000 0.623 72 A CB -0.804 18.215 19.000 0.032 0.000 0.818 72 A HN 0.478 nan 8.150 nan 0.000 0.443 73 N N -0.465 118.258 118.700 0.039 0.000 2.069 73 N HA -0.163 4.577 4.740 0.001 0.000 0.191 73 N C 1.545 177.108 175.510 0.088 0.000 1.031 73 N CA 1.742 54.819 53.050 0.044 0.000 0.852 73 N CB -0.325 38.164 38.487 0.004 0.000 1.018 73 N HN 0.284 nan 8.380 nan 0.000 0.423 74 L N 0.854 122.127 121.223 0.083 0.000 2.056 74 L HA 0.017 4.358 4.340 0.001 0.000 0.207 74 L C 2.091 179.038 176.870 0.128 0.000 1.078 74 L CA 1.460 56.378 54.840 0.130 0.000 0.749 74 L CB -0.685 41.431 42.059 0.095 0.000 0.901 74 L HN 0.143 nan 8.230 nan 0.000 0.433 75 R N -0.753 119.792 120.500 0.076 0.000 2.073 75 R HA -0.064 4.276 4.340 0.001 0.000 0.234 75 R C 2.224 178.549 176.300 0.041 0.000 1.134 75 R CA 1.595 57.721 56.100 0.044 0.000 0.952 75 R CB -1.290 29.023 30.300 0.022 0.000 0.850 75 R HN 0.321 nan 8.270 nan 0.000 0.433 76 V N 0.980 120.931 119.914 0.060 0.000 2.358 76 V HA -0.210 3.910 4.120 0.001 0.000 0.246 76 V C 2.134 178.285 176.094 0.094 0.000 1.047 76 V CA 1.555 63.887 62.300 0.053 0.000 1.035 76 V CB -0.667 31.186 31.823 0.050 0.000 0.658 76 V HN 0.096 nan 8.190 nan 0.000 0.452 77 F N 1.432 121.378 119.950 -0.006 0.000 2.134 77 F HA -0.173 4.354 4.527 0.000 0.000 0.299 77 F C 2.325 178.126 175.800 0.001 0.000 1.097 77 F CA 2.011 60.012 58.000 0.002 0.000 1.264 77 F CB -0.262 38.745 39.000 0.013 0.000 1.001 77 F HN 0.236 nan 8.300 nan 0.000 0.479 78 E N -0.411 119.744 120.200 -0.075 0.000 2.150 78 E HA -0.184 4.166 4.350 0.001 0.000 0.193 78 E C 2.115 178.615 176.600 -0.167 0.000 0.985 78 E CA 0.806 57.103 56.400 -0.172 0.000 0.814 78 E CB -0.234 29.439 29.700 -0.046 0.000 0.752 78 E HN 0.255 nan 8.360 nan 0.000 0.466 79 L N 0.069 121.231 121.223 -0.103 0.000 2.072 79 L HA -0.059 4.282 4.340 0.001 0.000 0.205 79 L C 1.843 178.656 176.870 -0.095 0.000 1.079 79 L CA 1.722 56.509 54.840 -0.089 0.000 0.752 79 L CB -0.281 41.739 42.059 -0.065 0.000 0.906 79 L HN 0.177 nan 8.230 nan 0.000 0.436 80 L N -2.510 118.654 121.223 -0.097 0.000 2.701 80 L HA 0.233 4.573 4.340 0.001 0.000 0.238 80 L C 2.126 178.935 176.870 -0.101 0.000 1.106 80 L CA 0.485 55.287 54.840 -0.064 0.000 0.898 80 L CB -0.360 41.687 42.059 -0.019 0.000 1.188 80 L HN 0.196 nan 8.230 nan 0.000 0.508 81 G N -0.420 108.222 108.800 -0.263 0.000 2.470 81 G HA2 -0.190 3.770 3.960 0.001 0.000 0.220 81 G HA3 -0.190 3.770 3.960 0.001 0.000 0.220 81 G C 0.884 175.662 174.900 -0.204 0.000 1.121 81 G CA 0.607 45.493 45.100 -0.357 0.000 0.766 81 G HN 0.219 nan 8.290 nan 0.000 0.553 82 D N 0.390 120.683 120.400 -0.178 0.000 2.388 82 D HA 0.113 4.753 4.640 0.001 0.000 0.221 82 D C 0.364 176.638 176.300 -0.043 0.000 1.133 82 D CA -0.008 53.935 54.000 -0.095 0.000 0.831 82 D CB 0.371 41.111 40.800 -0.100 0.000 0.962 82 D HN 0.226 nan 8.370 nan 0.000 0.502 83 E N 0.672 120.854 120.200 -0.029 0.000 2.390 83 E HA 0.085 4.436 4.350 0.001 0.000 0.261 83 E C -1.353 175.255 176.600 0.014 0.000 1.076 83 E CA -1.465 54.934 56.400 -0.002 0.000 0.905 83 E CB 0.766 30.469 29.700 0.006 0.000 0.984 83 E HN -0.030 nan 8.360 nan 0.000 0.427 84 P HA -0.078 nan 4.420 nan 0.000 0.222 84 P C 0.283 177.605 177.300 0.037 0.000 1.147 84 P CA 1.228 64.343 63.100 0.025 0.000 0.790 84 P CB 0.210 31.923 31.700 0.021 0.000 0.780 85 T N -4.452 110.128 114.554 0.043 0.000 2.916 85 T HA 0.517 4.868 4.350 0.001 0.000 0.292 85 T C -0.471 174.274 174.700 0.075 0.000 1.064 85 T CA -0.927 61.209 62.100 0.061 0.000 1.011 85 T CB 1.530 70.433 68.868 0.059 0.000 1.152 85 T HN -0.324 nan 8.240 nan 0.000 0.510 86 V N 2.415 122.398 119.914 0.115 0.000 2.461 86 V HA 0.560 4.681 4.120 0.001 0.000 0.275 86 V C 0.198 176.367 176.094 0.124 0.000 1.047 86 V CA -0.283 62.106 62.300 0.148 0.000 0.955 86 V CB 0.949 32.905 31.823 0.221 0.000 0.988 86 V HN 1.080 nan 8.190 nan 0.000 0.471 87 S N 2.411 118.083 115.700 -0.046 0.000 2.568 87 S HA 0.969 5.439 4.470 0.001 0.000 0.293 87 S C 0.238 174.481 174.600 -0.594 0.000 1.089 87 S CA -0.093 57.890 58.200 -0.362 0.000 0.945 87 S CB 2.131 65.213 63.200 -0.197 0.000 1.077 87 S HN 1.188 nan 8.310 nan 0.000 0.485 88 G N 0.014 108.080 108.800 -1.224 0.000 2.490 88 G HA2 0.638 4.598 3.960 0.001 0.000 0.308 88 G HA3 0.638 4.598 3.960 0.001 0.000 0.308 88 G C -1.403 173.150 174.900 -0.578 0.000 1.286 88 G CA -0.276 44.390 45.100 -0.723 0.000 0.825 88 G HN 0.780 nan 8.290 nan 0.000 0.479 89 T N -0.880 113.636 114.554 -0.063 0.000 2.889 89 T HA 0.640 4.990 4.350 0.001 0.000 0.315 89 T C 0.294 175.110 174.700 0.194 0.000 1.291 89 T CA 0.547 62.708 62.100 0.102 0.000 1.028 89 T CB 1.225 70.116 68.868 0.038 0.000 1.235 89 T HN 1.458 nan 8.240 nan 0.000 0.491 90 T N 1.368 116.039 114.554 0.195 0.000 2.754 90 T HA 0.725 5.075 4.350 0.001 0.000 0.286 90 T C -0.208 174.550 174.700 0.098 0.000 0.997 90 T CA -0.666 61.520 62.100 0.143 0.000 0.982 90 T CB 0.794 69.735 68.868 0.121 0.000 1.027 90 T HN 0.666 nan 8.240 nan 0.000 0.529 91 L N 0.324 121.594 121.223 0.078 0.000 2.614 91 L HA 0.517 4.857 4.340 0.001 0.000 0.264 91 L C -1.208 175.689 176.870 0.044 0.000 0.940 91 L CA -0.354 54.520 54.840 0.056 0.000 0.903 91 L CB 2.232 44.319 42.059 0.047 0.000 1.306 91 L HN 0.925 nan 8.230 nan 0.000 0.410 92 T N 3.809 118.383 114.554 0.034 0.000 2.809 92 T HA 0.805 5.155 4.350 0.001 0.000 0.284 92 T C -0.603 174.106 174.700 0.015 0.000 0.992 92 T CA -0.330 61.783 62.100 0.022 0.000 0.957 92 T CB 1.561 70.438 68.868 0.015 0.000 0.942 92 T HN 0.654 nan 8.240 nan 0.000 0.439 93 A N 3.031 125.851 122.820 0.001 0.000 2.355 93 A HA 0.866 5.187 4.320 0.001 0.000 0.317 93 A C -0.843 176.719 177.584 -0.037 0.000 1.094 93 A CA -0.655 51.362 52.037 -0.032 0.000 0.764 93 A CB 1.308 20.267 19.000 -0.067 0.000 1.230 93 A HN 0.650 nan 8.150 nan 0.000 0.448 94 V N 1.196 121.083 119.914 -0.045 0.000 2.540 94 V HA 0.723 4.843 4.120 0.001 0.000 0.302 94 V C 0.185 176.185 176.094 -0.156 0.000 1.035 94 V CA -0.281 61.990 62.300 -0.049 0.000 0.873 94 V CB 1.671 33.502 31.823 0.013 0.000 0.992 94 V HN 1.287 nan 8.190 nan 0.000 0.428 95 A N 4.137 126.787 122.820 -0.283 0.000 2.291 95 A HA 0.696 5.017 4.320 0.001 0.000 0.311 95 A C -0.400 176.881 177.584 -0.505 0.000 1.224 95 A CA -0.445 51.233 52.037 -0.599 0.000 0.821 95 A CB 1.254 19.618 19.000 -1.060 0.000 1.172 95 A HN 0.732 nan 8.150 nan 0.000 0.494 96 V N 4.276 124.025 119.914 -0.276 0.000 2.008 96 V HA 0.118 4.239 4.120 0.001 0.000 0.262 96 V C -0.156 175.911 176.094 -0.046 0.000 1.580 96 V CA 0.000 62.249 62.300 -0.086 0.000 1.515 96 V CB -1.984 29.856 31.823 0.028 0.000 1.474 96 V HN 0.687 nan 8.190 nan 0.000 0.504 97 F N 1.178 121.187 119.950 0.099 0.000 2.553 97 F HA 0.163 4.690 4.527 0.000 0.000 0.356 97 F C 1.361 177.201 175.800 0.066 0.000 1.142 97 F CA -0.084 57.972 58.000 0.094 0.000 1.322 97 F CB 0.526 39.578 39.000 0.086 0.000 1.126 97 F HN 0.289 nan 8.300 nan 0.000 0.599 98 E N 3.438 123.805 120.200 0.279 0.000 2.409 98 E HA 0.021 4.371 4.350 0.001 0.000 0.257 98 E C -1.454 175.225 176.600 0.131 0.000 1.150 98 E CA -1.384 55.111 56.400 0.159 0.000 0.942 98 E CB 0.043 29.813 29.700 0.117 0.000 0.979 98 E HN 0.255 nan 8.360 nan 0.000 0.447 99 P HA -0.136 nan 4.420 nan 0.000 0.216 99 P C 1.224 178.540 177.300 0.027 0.000 1.150 99 P CA 1.614 64.746 63.100 0.054 0.000 0.843 99 P CB 0.054 31.777 31.700 0.038 0.000 0.787 100 G N -0.414 108.399 108.800 0.023 0.000 2.471 100 G HA2 -0.219 3.741 3.960 0.001 0.000 0.219 100 G HA3 -0.219 3.741 3.960 0.001 0.000 0.219 100 G C 1.315 176.191 174.900 -0.040 0.000 1.125 100 G CA 0.294 45.391 45.100 -0.005 0.000 0.775 100 G HN 0.349 nan 8.290 nan 0.000 0.548 101 Q N -0.445 119.325 119.800 -0.049 0.000 2.222 101 Q HA 0.314 4.655 4.340 0.001 0.000 0.206 101 Q C 1.500 177.364 176.000 -0.227 0.000 0.877 101 Q CA 0.234 55.922 55.803 -0.191 0.000 0.958 101 Q CB 0.570 29.133 28.738 -0.291 0.000 1.075 101 Q HN 0.471 nan 8.270 nan 0.000 0.483 102 G N -0.136 108.613 108.800 -0.085 0.000 2.194 102 G HA2 -0.201 3.760 3.960 0.001 0.000 0.236 102 G HA3 -0.201 3.760 3.960 0.001 0.000 0.236 102 G C 0.482 175.404 174.900 0.036 0.000 0.987 102 G CA -0.170 44.898 45.100 -0.052 0.000 0.635 102 G HN 0.793 nan 8.290 nan 0.000 0.520 103 G N -0.666 108.203 108.800 0.116 0.000 2.828 103 G HA2 0.187 4.147 3.960 0.001 0.000 0.463 103 G HA3 0.187 4.147 3.960 0.001 0.000 0.463 103 G C -1.992 173.058 174.900 0.251 0.000 1.394 103 G CA 0.039 45.237 45.100 0.164 0.000 0.862 103 G HN 0.882 nan 8.290 nan 0.000 0.540 104 P HA 0.456 nan 4.420 nan 0.000 0.266 104 P C -0.261 177.134 177.300 0.158 0.000 1.195 104 P CA -0.079 63.109 63.100 0.147 0.000 0.768 104 P CB 0.826 32.571 31.700 0.076 0.000 0.838 105 L N 4.144 125.453 121.223 0.144 0.000 2.408 105 L HA 0.626 4.966 4.340 0.001 0.000 0.268 105 L C -1.299 175.618 176.870 0.078 0.000 0.986 105 L CA -0.756 54.174 54.840 0.151 0.000 0.820 105 L CB 2.328 44.556 42.059 0.283 0.000 1.303 105 L HN 0.120 nan 8.230 nan 0.000 0.411 106 V N 5.740 125.707 119.914 0.090 0.000 2.513 106 V HA 0.782 4.902 4.120 0.001 0.000 0.299 106 V C -1.223 174.917 176.094 0.077 0.000 1.035 106 V CA -0.359 61.978 62.300 0.062 0.000 0.889 106 V CB 2.125 33.980 31.823 0.054 0.000 0.988 106 V HN 0.546 nan 8.190 nan 0.000 0.440 107 V N 6.793 126.738 119.914 0.051 0.000 2.531 107 V HA 0.597 4.717 4.120 0.001 0.000 0.301 107 V C -0.545 175.580 176.094 0.051 0.000 1.034 107 V CA -0.565 61.770 62.300 0.060 0.000 0.865 107 V CB 1.734 33.589 31.823 0.052 0.000 0.995 107 V HN 1.115 nan 8.190 nan 0.000 0.424 108 N N 3.805 122.550 118.700 0.074 0.000 2.308 108 N HA 0.784 5.525 4.740 0.001 0.000 0.283 108 N C -1.379 174.230 175.510 0.165 0.000 1.105 108 N CA -0.867 52.227 53.050 0.073 0.000 0.840 108 N CB 2.870 41.364 38.487 0.012 0.000 1.633 108 N HN 0.659 nan 8.380 nan 0.000 0.476 109 I N 1.181 121.839 120.570 0.146 0.000 2.610 109 I HA 0.646 4.817 4.170 0.001 0.000 0.289 109 I C 0.285 176.519 176.117 0.195 0.000 1.163 109 I CA 0.184 61.636 61.300 0.253 0.000 1.044 109 I CB 0.984 39.060 38.000 0.127 0.000 1.251 109 I HN 1.062 nan 8.210 nan 0.000 0.424 110 G N 6.158 115.110 108.800 0.254 0.000 2.513 110 G HA2 -0.204 3.756 3.960 0.001 0.000 0.227 110 G HA3 -0.204 3.756 3.960 0.001 0.000 0.227 110 G C -0.540 174.320 174.900 -0.068 0.000 1.176 110 G CA 0.295 45.460 45.100 0.108 0.000 0.967 110 G HN 0.960 nan 8.290 nan 0.000 0.587 111 D N -0.638 119.738 120.400 -0.040 0.000 2.740 111 D HA 0.406 5.046 4.640 0.001 0.000 0.301 111 D C 0.104 176.381 176.300 -0.038 0.000 1.408 111 D CA 0.400 54.349 54.000 -0.084 0.000 0.808 111 D CB 0.095 40.854 40.800 -0.068 0.000 1.128 111 D HN 0.434 nan 8.370 nan 0.000 0.465 112 S N 2.187 117.878 115.700 -0.016 0.000 2.464 112 S HA 0.440 4.910 4.470 0.001 0.000 0.313 112 S C -2.500 172.102 174.600 0.003 0.000 1.078 112 S CA -0.849 57.370 58.200 0.031 0.000 1.096 112 S CB 1.235 64.468 63.200 0.056 0.000 1.032 112 S HN 0.191 nan 8.310 nan 0.000 0.498 113 P HA 0.305 nan 4.420 nan 0.000 0.276 113 P C -0.764 176.521 177.300 -0.025 0.000 1.244 113 P CA -0.817 62.218 63.100 -0.109 0.000 0.801 113 P CB 0.542 32.081 31.700 -0.269 0.000 1.006 114 L N 2.709 123.858 121.223 -0.124 0.000 2.295 114 L HA 0.472 4.812 4.340 0.001 0.000 0.285 114 L C -1.408 175.351 176.870 -0.184 0.000 1.035 114 L CA -0.421 54.385 54.840 -0.058 0.000 0.806 114 L CB 0.064 42.092 42.059 -0.051 0.000 1.214 114 L HN 0.247 nan 8.230 nan 0.000 0.426 115 Y N 3.947 124.236 120.300 -0.018 0.000 2.468 115 Y HA 0.609 5.159 4.550 0.001 0.000 0.342 115 Y C -0.054 175.842 175.900 -0.006 0.000 1.021 115 Y CA -0.570 57.522 58.100 -0.015 0.000 1.079 115 Y CB 1.732 40.204 38.460 0.021 0.000 1.226 115 Y HN 0.533 nan 8.280 nan 0.000 0.460 116 R N 3.118 123.710 120.500 0.154 0.000 2.514 116 R HA 0.670 5.011 4.340 0.001 0.000 0.301 116 R C -1.738 174.633 176.300 0.120 0.000 0.962 116 R CA -0.565 55.595 56.100 0.101 0.000 0.882 116 R CB 0.762 31.092 30.300 0.051 0.000 1.143 116 R HN 0.757 nan 8.270 nan 0.000 0.452 117 I N 4.407 125.028 120.570 0.085 0.000 2.354 117 I HA 0.417 4.587 4.170 0.001 0.000 0.286 117 I C -0.187 175.966 176.117 0.060 0.000 1.007 117 I CA -0.454 60.891 61.300 0.074 0.000 1.167 117 I CB 1.516 39.544 38.000 0.045 0.000 1.320 117 I HN 0.464 nan 8.210 nan 0.000 0.458 118 R N 5.778 126.326 120.500 0.080 0.000 2.533 118 R HA 0.264 4.605 4.340 0.001 0.000 0.288 118 R C -1.097 175.267 176.300 0.107 0.000 1.039 118 R CA -0.422 55.720 56.100 0.071 0.000 0.909 118 R CB 1.137 31.471 30.300 0.056 0.000 1.195 118 R HN 0.621 nan 8.270 nan 0.000 0.438 119 D N 3.400 123.848 120.400 0.081 0.000 2.751 119 D HA -0.187 4.453 4.640 0.001 0.000 0.233 119 D C 0.747 177.103 176.300 0.094 0.000 1.149 119 D CA 2.067 56.123 54.000 0.093 0.000 0.682 119 D CB -1.055 39.819 40.800 0.123 0.000 1.068 119 D HN 1.083 nan 8.370 nan 0.000 0.429 120 G N -0.970 107.851 108.800 0.035 0.000 2.179 120 G HA2 -0.321 3.639 3.960 0.001 0.000 0.260 120 G HA3 -0.321 3.639 3.960 0.001 0.000 0.260 120 G C 0.160 174.986 174.900 -0.123 0.000 0.977 120 G CA 0.502 45.569 45.100 -0.055 0.000 0.641 120 G HN 0.656 nan 8.290 nan 0.000 0.533 121 H N -0.707 118.371 119.070 0.013 0.000 2.499 121 H HA 0.611 5.167 4.556 0.001 0.000 0.340 121 H C 0.014 175.363 175.328 0.036 0.000 1.148 121 H CA -0.306 55.755 56.048 0.021 0.000 1.215 121 H CB 1.661 31.436 29.762 0.020 0.000 1.529 121 H HN 0.264 nan 8.280 nan 0.000 0.510 122 M N 2.824 122.530 119.600 0.177 0.000 2.311 122 M HA 0.217 4.697 4.480 0.001 0.000 0.325 122 M C -1.042 175.403 176.300 0.242 0.000 1.061 122 M CA -0.449 54.953 55.300 0.171 0.000 0.957 122 M CB 1.560 34.199 32.600 0.065 0.000 1.646 122 M HN 0.707 nan 8.290 nan 0.000 0.434 123 E N 3.539 123.904 120.200 0.275 0.000 2.340 123 E HA 0.324 4.674 4.350 0.001 0.000 0.273 123 E C -1.678 174.943 176.600 0.035 0.000 0.891 123 E CA -1.022 55.483 56.400 0.175 0.000 0.757 123 E CB 1.885 31.613 29.700 0.046 0.000 1.231 123 E HN 0.687 nan 8.360 nan 0.000 0.439 124 Q N 3.053 122.690 119.800 -0.271 0.000 2.288 124 Q HA 0.204 4.545 4.340 0.001 0.000 0.258 124 Q C -0.075 175.692 176.000 -0.389 0.000 0.957 124 Q CA -0.264 55.092 55.803 -0.745 0.000 0.919 124 Q CB 0.947 29.173 28.738 -0.853 0.000 1.185 124 Q HN 0.813 nan 8.270 nan 0.000 0.408 125 L N 2.443 123.460 121.223 -0.343 0.000 2.463 125 L HA 0.141 4.481 4.340 0.001 0.000 0.219 125 L C 0.873 177.620 176.870 -0.206 0.000 1.088 125 L CA 0.245 54.960 54.840 -0.208 0.000 0.849 125 L CB 0.157 42.141 42.059 -0.126 0.000 1.012 125 L HN 0.663 nan 8.230 nan 0.000 0.468 126 T N -3.411 110.995 114.554 -0.247 0.000 2.943 126 T HA 0.376 4.726 4.350 0.001 0.000 0.284 126 T C -0.466 174.086 174.700 -0.247 0.000 1.015 126 T CA -0.897 61.074 62.100 -0.214 0.000 1.042 126 T CB 1.990 70.736 68.868 -0.204 0.000 1.055 126 T HN -0.198 nan 8.240 nan 0.000 0.500 127 D N 1.612 121.876 120.400 -0.226 0.000 2.304 127 D HA 0.313 4.953 4.640 0.001 0.000 0.250 127 D C -0.447 175.607 176.300 -0.409 0.000 1.107 127 D CA -0.176 53.680 54.000 -0.240 0.000 0.885 127 D CB 0.725 41.458 40.800 -0.113 0.000 1.192 127 D HN 0.437 nan 8.370 nan 0.000 0.436 128 D N 0.836 121.044 120.400 -0.320 0.000 2.277 128 D HA 0.082 4.722 4.640 0.001 0.000 0.249 128 D C -0.061 176.099 176.300 -0.233 0.000 1.134 128 D CA -0.107 53.697 54.000 -0.327 0.000 0.863 128 D CB 0.431 41.097 40.800 -0.223 0.000 1.143 128 D HN 0.342 nan 8.370 nan 0.000 0.458 129 H N 0.585 119.615 119.070 -0.067 0.000 2.923 129 H HA 0.313 4.870 4.556 0.001 0.000 0.251 129 H C 0.262 175.555 175.328 -0.057 0.000 1.741 129 H CA -0.454 55.561 56.048 -0.054 0.000 1.387 129 H CB 0.103 29.844 29.762 -0.035 0.000 1.740 129 H HN 0.223 nan 8.280 nan 0.000 0.544 130 S N -0.354 115.355 115.700 0.016 0.000 2.638 130 S HA 0.213 4.684 4.470 0.001 0.000 0.274 130 S C 0.795 175.370 174.600 -0.042 0.000 1.157 130 S CA -0.874 57.311 58.200 -0.025 0.000 0.826 130 S CB 1.238 64.398 63.200 -0.066 0.000 1.139 130 S HN 0.127 nan 8.310 nan 0.000 0.474 131 V N 1.406 121.296 119.914 -0.041 0.000 2.287 131 V HA -0.139 3.982 4.120 0.001 0.000 0.248 131 V C 3.043 179.061 176.094 -0.128 0.000 1.053 131 V CA 2.672 64.942 62.300 -0.051 0.000 1.027 131 V CB -1.632 30.186 31.823 -0.009 0.000 0.646 131 V HN 1.018 nan 8.190 nan 0.000 0.447 132 A N 0.432 123.148 122.820 -0.173 0.000 1.933 132 A HA -0.078 4.243 4.320 0.001 0.000 0.218 132 A C 2.419 179.864 177.584 -0.232 0.000 1.175 132 A CA 1.859 53.702 52.037 -0.325 0.000 0.628 132 A CB -1.207 17.632 19.000 -0.268 0.000 0.814 132 A HN 0.543 nan 8.150 nan 0.000 0.444 133 G N -0.449 108.254 108.800 -0.162 0.000 2.422 133 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 133 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 133 G C 1.410 176.243 174.900 -0.112 0.000 1.146 133 G CA 0.992 46.008 45.100 -0.141 0.000 0.769 133 G HN 0.671 nan 8.290 nan 0.000 0.547 134 E N -0.008 120.136 120.200 -0.092 0.000 2.072 134 E HA -0.020 4.330 4.350 0.001 0.000 0.191 134 E C 2.556 179.102 176.600 -0.089 0.000 0.985 134 E CA 0.413 56.771 56.400 -0.071 0.000 0.801 134 E CB -0.181 29.488 29.700 -0.051 0.000 0.750 134 E HN 0.393 nan 8.360 nan 0.000 0.452 135 L N 0.587 121.733 121.223 -0.128 0.000 2.083 135 L HA -0.179 4.162 4.340 0.001 0.000 0.209 135 L C 2.444 179.246 176.870 -0.113 0.000 1.083 135 L CA 0.646 55.408 54.840 -0.129 0.000 0.752 135 L CB -0.347 41.588 42.059 -0.207 0.000 0.899 135 L HN 0.052 nan 8.230 nan 0.000 0.433 136 V N 0.342 120.178 119.914 -0.130 0.000 2.358 136 V HA -0.238 3.882 4.120 0.001 0.000 0.246 136 V C 2.507 178.546 176.094 -0.092 0.000 1.047 136 V CA 1.815 64.047 62.300 -0.113 0.000 1.035 136 V CB -0.596 31.146 31.823 -0.134 0.000 0.658 136 V HN 0.529 nan 8.190 nan 0.000 0.452 137 R N -0.256 120.192 120.500 -0.088 0.000 2.235 137 R HA 0.029 4.370 4.340 0.001 0.000 0.213 137 R C 1.555 177.820 176.300 -0.060 0.000 1.059 137 R CA 0.898 56.953 56.100 -0.075 0.000 0.997 137 R CB -0.366 29.893 30.300 -0.067 0.000 0.884 137 R HN 0.368 nan 8.270 nan 0.000 0.462 138 M N 0.959 120.524 119.600 -0.057 0.000 2.631 138 M HA 0.227 4.707 4.480 0.001 0.000 0.241 138 M C 0.515 176.789 176.300 -0.042 0.000 1.255 138 M CA 0.185 55.458 55.300 -0.045 0.000 0.983 138 M CB 1.016 33.591 32.600 -0.042 0.000 1.580 138 M HN 0.442 nan 8.290 nan 0.000 0.464 139 G N 0.580 109.352 108.800 -0.047 0.000 2.225 139 G HA2 -0.316 3.644 3.960 0.001 0.000 0.272 139 G HA3 -0.316 3.644 3.960 0.001 0.000 0.272 139 G C 0.815 175.696 174.900 -0.031 0.000 0.996 139 G CA 1.150 46.227 45.100 -0.039 0.000 0.710 139 G HN 0.678 nan 8.290 nan 0.000 0.522 140 E N -0.544 119.634 120.200 -0.036 0.000 2.216 140 E HA 0.204 4.555 4.350 0.001 0.000 0.192 140 E C 1.629 178.218 176.600 -0.018 0.000 0.973 140 E CA 0.911 57.297 56.400 -0.023 0.000 0.851 140 E CB 0.132 29.818 29.700 -0.023 0.000 0.804 140 E HN 0.887 nan 8.360 nan 0.000 0.477 141 I N -0.463 120.084 120.570 -0.039 0.000 2.934 141 I HA 0.427 4.598 4.170 0.001 0.000 0.306 141 I C 0.049 176.141 176.117 -0.041 0.000 1.110 141 I CA -1.276 60.008 61.300 -0.027 0.000 1.019 141 I CB 2.240 40.219 38.000 -0.035 0.000 1.227 141 I HN -0.201 nan 8.210 nan 0.000 0.434 142 T N 0.533 115.076 114.554 -0.019 0.000 2.828 142 T HA 0.354 4.704 4.350 0.001 0.000 0.290 142 T C 1.003 175.665 174.700 -0.062 0.000 1.019 142 T CA -0.398 61.689 62.100 -0.021 0.000 1.031 142 T CB 1.116 70.002 68.868 0.029 0.000 1.001 142 T HN 0.793 nan 8.240 nan 0.000 0.531 143 R N -0.186 120.271 120.500 -0.072 0.000 2.127 143 R HA -0.147 4.193 4.340 0.001 0.000 0.238 143 R C 2.285 178.489 176.300 -0.160 0.000 1.134 143 R CA 1.818 57.844 56.100 -0.124 0.000 0.975 143 R CB -0.860 29.372 30.300 -0.113 0.000 0.865 143 R HN 0.858 nan 8.270 nan 0.000 0.447 144 H N 1.183 120.155 119.070 -0.164 0.000 2.293 144 H HA -0.120 4.437 4.556 0.001 0.000 0.300 144 H C 1.977 177.101 175.328 -0.339 0.000 1.082 144 H CA 2.023 57.942 56.048 -0.216 0.000 1.308 144 H CB -0.042 29.664 29.762 -0.094 0.000 1.375 144 H HN 0.189 nan 8.280 nan 0.000 0.495 145 E N -0.156 119.903 120.200 -0.234 0.000 2.065 145 E HA -0.253 4.097 4.350 0.001 0.000 0.201 145 E C 2.286 178.739 176.600 -0.244 0.000 1.016 145 E CA 1.589 57.895 56.400 -0.155 0.000 0.818 145 E CB -0.418 29.291 29.700 0.014 0.000 0.749 145 E HN 0.615 nan 8.360 nan 0.000 0.453 146 A N 0.874 123.560 122.820 -0.223 0.000 2.024 146 A HA -0.224 4.096 4.320 0.001 0.000 0.220 146 A C 1.935 179.356 177.584 -0.271 0.000 1.164 146 A CA 1.595 53.515 52.037 -0.195 0.000 0.643 146 A CB -0.577 18.299 19.000 -0.208 0.000 0.806 146 A HN 0.246 nan 8.150 nan 0.000 0.451 147 R N -1.286 118.895 120.500 -0.531 0.000 2.152 147 R HA -0.163 4.177 4.340 0.001 0.000 0.232 147 R C 0.824 176.929 176.300 -0.325 0.000 1.117 147 R CA 1.419 57.197 56.100 -0.537 0.000 0.981 147 R CB -0.374 29.413 30.300 -0.856 0.000 0.870 147 R HN 0.872 nan 8.270 nan 0.000 0.451 148 W N -0.899 120.371 121.300 -0.050 0.000 2.771 148 W HA 0.333 4.994 4.660 0.000 0.000 0.412 148 W C -0.036 176.491 176.519 0.013 0.000 0.965 148 W CA -1.239 56.095 57.345 -0.017 0.000 2.045 148 W CB -0.842 28.599 29.460 -0.032 0.000 1.176 148 W HN -0.090 nan 8.180 nan 0.000 0.634 149 H N 4.094 123.208 119.070 0.072 0.000 2.928 149 H HA 0.031 4.587 4.556 0.000 0.000 0.338 149 H C -0.984 174.380 175.328 0.060 0.000 1.047 149 H CA -0.369 55.709 56.048 0.051 0.000 1.435 149 H CB 1.284 31.034 29.762 -0.020 0.000 1.428 149 H HN -0.221 nan 8.280 nan 0.000 0.590 150 P HA -0.126 nan 4.420 nan 0.000 0.228 150 P C 0.107 177.463 177.300 0.093 0.000 1.151 150 P CA 1.244 64.329 63.100 -0.025 0.000 0.770 150 P CB 0.372 32.008 31.700 -0.107 0.000 0.786 151 Q N -0.791 119.131 119.800 0.204 0.000 2.194 151 Q HA 0.126 4.466 4.340 0.001 0.000 0.214 151 Q C 1.949 178.030 176.000 0.135 0.000 0.838 151 Q CA -0.213 55.718 55.803 0.214 0.000 0.972 151 Q CB 0.195 29.082 28.738 0.249 0.000 1.131 151 Q HN 0.334 nan 8.270 nan 0.000 0.498 152 R N -0.326 120.224 120.500 0.083 0.000 2.237 152 R HA -0.068 4.273 4.340 0.001 0.000 0.219 152 R C 1.005 177.194 176.300 -0.186 0.000 1.080 152 R CA 1.194 57.235 56.100 -0.099 0.000 0.995 152 R CB -0.090 30.101 30.300 -0.181 0.000 0.875 152 R HN 0.250 nan 8.270 nan 0.000 0.462 153 H N 0.502 119.586 119.070 0.023 0.000 2.539 153 H HA 0.193 4.749 4.556 0.000 0.000 0.267 153 H C 0.099 175.396 175.328 -0.052 0.000 0.982 153 H CA 0.136 56.178 56.048 -0.010 0.000 1.146 153 H CB 0.317 30.079 29.762 -0.000 0.000 1.382 153 H HN 0.141 nan 8.280 nan 0.000 0.577 154 L N 2.542 123.794 121.223 0.048 0.000 2.312 154 L HA 0.172 4.513 4.340 0.001 0.000 0.287 154 L C 0.046 176.894 176.870 -0.038 0.000 1.091 154 L CA -0.151 54.684 54.840 -0.008 0.000 0.846 154 L CB 0.535 42.603 42.059 0.015 0.000 1.219 154 L HN -0.067 nan 8.230 nan 0.000 0.439 155 L N 2.923 124.095 121.223 -0.084 0.000 2.397 155 L HA 0.137 4.478 4.340 0.001 0.000 0.271 155 L C 1.483 178.337 176.870 -0.027 0.000 1.148 155 L CA -0.073 54.733 54.840 -0.057 0.000 0.825 155 L CB 1.245 43.244 42.059 -0.100 0.000 1.117 155 L HN 0.633 nan 8.230 nan 0.000 0.456 156 T N -1.006 113.557 114.554 0.015 0.000 3.040 156 T HA 0.243 4.593 4.350 0.001 0.000 0.250 156 T C 0.640 175.342 174.700 0.003 0.000 1.058 156 T CA -0.202 61.903 62.100 0.009 0.000 0.988 156 T CB 0.185 69.058 68.868 0.009 0.000 0.993 156 T HN 0.547 nan 8.240 nan 0.000 0.519 157 R N 0.165 120.686 120.500 0.035 0.000 2.626 157 R HA 0.780 5.120 4.340 0.001 0.000 0.274 157 R C -1.699 174.654 176.300 0.088 0.000 1.031 157 R CA -0.742 55.369 56.100 0.018 0.000 0.898 157 R CB 2.379 32.627 30.300 -0.086 0.000 1.222 157 R HN 0.265 nan 8.270 nan 0.000 0.455 158 A N 2.334 125.210 122.820 0.095 0.000 2.612 158 A HA 0.531 4.852 4.320 0.001 0.000 0.293 158 A C -1.743 175.908 177.584 0.113 0.000 1.075 158 A CA -0.714 51.425 52.037 0.169 0.000 0.680 158 A CB 1.683 20.883 19.000 0.334 0.000 1.279 158 A HN 0.648 nan 8.150 nan 0.000 0.411 159 L N 1.288 122.579 121.223 0.113 0.000 2.350 159 L HA 0.595 4.935 4.340 0.001 0.000 0.275 159 L C 1.208 178.119 176.870 0.069 0.000 1.099 159 L CA 1.444 56.323 54.840 0.065 0.000 0.808 159 L CB 1.355 43.448 42.059 0.057 0.000 1.149 159 L HN 1.881 nan 8.230 nan 0.000 0.442 160 G N 3.626 112.466 108.800 0.067 0.000 2.175 160 G HA2 -0.302 3.658 3.960 0.001 0.000 0.244 160 G HA3 -0.302 3.658 3.960 0.001 0.000 0.244 160 G C 0.551 175.576 174.900 0.209 0.000 0.982 160 G CA 0.514 45.689 45.100 0.125 0.000 0.641 160 G HN 0.847 nan 8.290 nan 0.000 0.527 161 I N -1.998 118.643 120.570 0.118 0.000 3.968 161 I HA 0.628 4.798 4.170 0.001 0.000 0.328 161 I C 0.850 176.917 176.117 -0.083 0.000 1.290 161 I CA 0.468 61.858 61.300 0.150 0.000 1.163 161 I CB 0.596 38.694 38.000 0.164 0.000 1.024 161 I HN 0.560 nan 8.210 nan 0.000 0.413 162 G N 1.231 109.711 108.800 -0.533 0.000 2.550 162 G HA2 0.388 4.348 3.960 0.001 0.000 0.293 162 G HA3 0.388 4.348 3.960 0.001 0.000 0.293 162 G C -2.764 171.530 174.900 -1.009 0.000 1.402 162 G CA -0.395 44.014 45.100 -1.152 0.000 0.784 162 G HN -0.223 nan 8.290 nan 0.000 0.482 163 P HA 0.022 nan 4.420 nan 0.000 0.236 163 P C 0.111 177.354 177.300 -0.095 0.000 1.177 163 P CA 0.899 63.807 63.100 -0.320 0.000 0.773 163 P CB 0.199 31.827 31.700 -0.120 0.000 0.878 164 H N 0.975 119.935 119.070 -0.182 0.000 2.489 164 H HA 0.604 5.161 4.556 0.001 0.000 0.343 164 H C -0.385 174.891 175.328 -0.086 0.000 1.086 164 H CA -0.986 55.003 56.048 -0.099 0.000 1.198 164 H CB 0.685 30.399 29.762 -0.079 0.000 1.490 164 H HN -0.139 nan 8.280 nan 0.000 0.504 165 I N 1.481 121.654 120.570 -0.662 0.000 2.769 165 I HA 0.675 4.846 4.170 0.001 0.000 0.298 165 I C -0.435 175.307 176.117 -0.625 0.000 1.128 165 I CA -1.218 59.752 61.300 -0.550 0.000 1.031 165 I CB 2.717 40.579 38.000 -0.230 0.000 1.235 165 I HN 0.760 nan 8.210 nan 0.000 0.423 166 G N 4.346 112.908 108.800 -0.396 0.000 3.678 166 G HA2 0.584 4.544 3.960 0.001 0.000 0.344 166 G HA3 0.584 4.544 3.960 0.001 0.000 0.344 166 G C -2.659 172.166 174.900 -0.125 0.000 1.450 166 G CA -1.211 43.765 45.100 -0.207 0.000 1.078 166 G HN 0.503 nan 8.290 nan 0.000 0.474 167 P HA 0.235 nan 4.420 nan 0.000 0.274 167 P C -0.695 176.622 177.300 0.028 0.000 1.237 167 P CA -0.348 62.747 63.100 -0.007 0.000 0.793 167 P CB 1.601 33.313 31.700 0.021 0.000 0.977 168 D N -0.064 120.396 120.400 0.099 0.000 2.341 168 D HA 0.304 4.944 4.640 0.001 0.000 0.245 168 D C -0.354 176.020 176.300 0.122 0.000 1.106 168 D CA 0.183 54.258 54.000 0.124 0.000 0.905 168 D CB 0.626 41.534 40.800 0.179 0.000 1.202 168 D HN -0.015 nan 8.370 nan 0.000 0.426 169 V N 2.865 122.868 119.914 0.148 0.000 2.612 169 V HA 0.507 4.628 4.120 0.001 0.000 0.301 169 V C -0.881 175.340 176.094 0.211 0.000 1.059 169 V CA -0.799 61.583 62.300 0.136 0.000 0.886 169 V CB 1.284 33.155 31.823 0.079 0.000 1.007 169 V HN 0.423 nan 8.190 nan 0.000 0.426 170 F N 1.597 121.568 119.950 0.035 0.000 2.668 170 F HA 0.763 5.290 4.527 0.000 0.000 0.309 170 F C 0.658 176.482 175.800 0.039 0.000 1.117 170 F CA -0.296 57.722 58.000 0.029 0.000 0.951 170 F CB 1.962 40.970 39.000 0.013 0.000 1.323 170 F HN 0.648 nan 8.300 nan 0.000 0.451 171 G N 2.363 111.147 108.800 -0.027 0.000 2.527 171 G HA2 0.432 4.393 3.960 0.001 0.000 0.248 171 G HA3 0.432 4.393 3.960 0.001 0.000 0.248 171 G C -1.155 173.891 174.900 0.244 0.000 1.231 171 G CA -0.404 44.751 45.100 0.092 0.000 0.838 171 G HN 0.819 nan 8.290 nan 0.000 0.570 172 I N 0.004 120.663 120.570 0.149 0.000 2.404 172 I HA 0.399 4.569 4.170 0.001 0.000 0.293 172 I C -1.088 175.085 176.117 0.093 0.000 0.992 172 I CA -1.014 60.358 61.300 0.121 0.000 1.149 172 I CB 2.071 40.118 38.000 0.078 0.000 1.315 172 I HN 0.319 nan 8.210 nan 0.000 0.446 173 D N 7.598 128.047 120.400 0.082 0.000 2.393 173 D HA 0.361 5.002 4.640 0.001 0.000 0.232 173 D C -1.285 175.040 176.300 0.042 0.000 1.192 173 D CA 0.177 54.215 54.000 0.062 0.000 0.882 173 D CB 0.533 41.366 40.800 0.055 0.000 1.038 173 D HN 0.654 nan 8.370 nan 0.000 0.499 174 C N 2.262 121.587 119.300 0.041 0.000 3.318 174 C HA 0.997 5.457 4.460 0.001 0.000 0.322 174 C C 0.080 175.088 174.990 0.031 0.000 1.398 174 C CA 0.022 59.059 59.018 0.031 0.000 1.339 174 C CB 1.463 29.220 27.740 0.028 0.000 1.668 174 C HN 0.730 nan 8.230 nan 0.000 0.462 175 G N 1.434 110.249 108.800 0.025 0.000 2.488 175 G HA2 0.583 4.543 3.960 0.001 0.000 0.301 175 G HA3 0.583 4.543 3.960 0.001 0.000 0.301 175 G C -3.446 171.465 174.900 0.019 0.000 1.339 175 G CA -0.605 44.509 45.100 0.024 0.000 0.803 175 G HN 0.454 nan 8.290 nan 0.000 0.482 176 P HA 0.289 nan 4.420 nan 0.000 0.264 176 P C 1.046 178.354 177.300 0.013 0.000 1.183 176 P CA 2.114 65.223 63.100 0.015 0.000 0.763 176 P CB 0.923 32.632 31.700 0.016 0.000 0.807 177 G N 1.882 110.688 108.800 0.010 0.000 2.268 177 G HA2 -0.200 3.760 3.960 0.001 0.000 0.240 177 G HA3 -0.200 3.760 3.960 0.001 0.000 0.240 177 G C 0.091 174.996 174.900 0.009 0.000 1.010 177 G CA -0.177 44.929 45.100 0.009 0.000 0.618 177 G HN 0.508 nan 8.290 nan 0.000 0.516 178 D N 0.340 120.746 120.400 0.010 0.000 2.357 178 D HA 0.537 5.178 4.640 0.001 0.000 0.242 178 D C 0.724 177.024 176.300 0.000 0.000 1.153 178 D CA 0.097 54.104 54.000 0.012 0.000 0.918 178 D CB 0.991 41.800 40.800 0.015 0.000 1.181 178 D HN 0.566 nan 8.370 nan 0.000 0.435 179 R N 1.083 121.585 120.500 0.003 0.000 2.670 179 R HA 0.558 4.898 4.340 0.001 0.000 0.289 179 R C -1.213 175.086 176.300 -0.002 0.000 0.965 179 R CA -0.667 55.427 56.100 -0.011 0.000 0.899 179 R CB 0.874 31.169 30.300 -0.009 0.000 1.173 179 R HN 0.342 nan 8.270 nan 0.000 0.456 180 L N 4.286 125.493 121.223 -0.026 0.000 2.334 180 L HA 0.575 4.915 4.340 0.001 0.000 0.273 180 L C -0.985 175.882 176.870 -0.004 0.000 1.013 180 L CA -1.310 53.526 54.840 -0.007 0.000 0.816 180 L CB 1.785 43.819 42.059 -0.041 0.000 1.278 180 L HN 0.507 nan 8.230 nan 0.000 0.431 181 L N 3.932 125.193 121.223 0.065 0.000 2.376 181 L HA 0.602 4.942 4.340 0.001 0.000 0.275 181 L C -0.892 176.060 176.870 0.136 0.000 0.987 181 L CA -0.034 54.856 54.840 0.083 0.000 0.828 181 L CB 1.536 43.654 42.059 0.099 0.000 1.249 181 L HN 0.370 nan 8.230 nan 0.000 0.409 182 I N 3.738 124.364 120.570 0.093 0.000 2.377 182 I HA 0.598 4.769 4.170 0.001 0.000 0.293 182 I C 0.048 176.246 176.117 0.135 0.000 0.987 182 I CA -0.372 60.995 61.300 0.111 0.000 1.185 182 I CB 1.725 39.768 38.000 0.072 0.000 1.341 182 I HN 0.660 nan 8.210 nan 0.000 0.455 183 S N 3.490 119.302 115.700 0.186 0.000 2.569 183 S HA 0.563 5.033 4.470 0.001 0.000 0.280 183 S C -0.285 174.421 174.600 0.176 0.000 1.111 183 S CA -0.617 57.698 58.200 0.192 0.000 0.887 183 S CB 1.681 65.069 63.200 0.312 0.000 1.095 183 S HN 0.742 nan 8.310 nan 0.000 0.476 184 S N 1.887 117.671 115.700 0.139 0.000 2.600 184 S HA 0.169 4.639 4.470 0.001 0.000 0.265 184 S C 0.820 175.534 174.600 0.190 0.000 1.325 184 S CA 0.295 58.577 58.200 0.136 0.000 1.002 184 S CB 0.365 63.629 63.200 0.107 0.000 0.921 184 S HN 0.825 nan 8.310 nan 0.000 0.554 185 D N 0.483 120.985 120.400 0.169 0.000 2.309 185 D HA -0.020 4.621 4.640 0.001 0.000 0.212 185 D C 1.751 178.175 176.300 0.207 0.000 0.968 185 D CA 1.195 55.316 54.000 0.202 0.000 0.882 185 D CB -1.106 39.762 40.800 0.114 0.000 0.918 185 D HN 0.682 nan 8.370 nan 0.000 0.503 186 G N 0.523 109.410 108.800 0.144 0.000 2.448 186 G HA2 -0.221 3.739 3.960 0.001 0.000 0.219 186 G HA3 -0.221 3.739 3.960 0.001 0.000 0.219 186 G C 1.442 176.361 174.900 0.033 0.000 1.127 186 G CA 0.789 45.948 45.100 0.098 0.000 0.766 186 G HN 0.344 nan 8.290 nan 0.000 0.552 187 L N -0.328 120.873 121.223 -0.037 0.000 2.046 187 L HA 0.162 4.503 4.340 0.001 0.000 0.208 187 L C 1.808 178.392 176.870 -0.477 0.000 1.077 187 L CA 1.482 56.111 54.840 -0.351 0.000 0.747 187 L CB -0.479 41.205 42.059 -0.626 0.000 0.896 187 L HN 0.211 nan 8.230 nan 0.000 0.432 188 F N -0.827 119.138 119.950 0.026 0.000 2.660 188 F HA 0.344 4.871 4.527 0.000 0.000 0.302 188 F C 2.103 177.943 175.800 0.067 0.000 1.103 188 F CA 0.346 58.357 58.000 0.018 0.000 1.340 188 F CB -0.918 38.068 39.000 -0.022 0.000 1.048 188 F HN 0.106 nan 8.300 nan 0.000 0.551 189 A N 0.389 123.330 122.820 0.201 0.000 1.940 189 A HA 0.078 4.399 4.320 0.001 0.000 0.219 189 A C 2.099 179.880 177.584 0.329 0.000 1.176 189 A CA 2.265 54.443 52.037 0.235 0.000 0.631 189 A CB -0.457 18.650 19.000 0.178 0.000 0.814 189 A HN 0.381 nan 8.150 nan 0.000 0.446 190 A N -3.102 119.891 122.820 0.288 0.000 2.212 190 A HA 0.637 4.958 4.320 0.001 0.000 0.169 190 A C 1.061 178.785 177.584 0.235 0.000 1.802 190 A CA 0.822 53.027 52.037 0.280 0.000 1.344 190 A CB -0.819 18.251 19.000 0.116 0.000 1.566 190 A HN 1.312 nan 8.150 nan 0.000 0.419 191 A N 0.679 123.589 122.820 0.150 0.000 2.406 191 A HA 0.439 4.759 4.320 0.001 0.000 0.243 191 A C -0.032 177.648 177.584 0.161 0.000 1.082 191 A CA 0.453 52.547 52.037 0.095 0.000 0.786 191 A CB -0.257 18.744 19.000 0.002 0.000 1.029 191 A HN 0.438 nan 8.150 nan 0.000 0.495 192 D N -0.079 120.391 120.400 0.117 0.000 2.458 192 D HA 0.031 4.671 4.640 0.001 0.000 0.243 192 D C 1.157 177.526 176.300 0.117 0.000 1.146 192 D CA 0.610 54.692 54.000 0.138 0.000 0.877 192 D CB 0.547 41.396 40.800 0.082 0.000 1.176 192 D HN 0.637 nan 8.370 nan 0.000 0.461 193 E N 3.040 123.339 120.200 0.164 0.000 2.085 193 E HA -0.268 4.083 4.350 0.001 0.000 0.194 193 E C 1.750 178.389 176.600 0.065 0.000 0.994 193 E CA 1.102 57.583 56.400 0.134 0.000 0.801 193 E CB -0.039 29.760 29.700 0.164 0.000 0.743 193 E HN 0.645 nan 8.360 nan 0.000 0.453 194 A N 0.903 123.752 122.820 0.049 0.000 1.933 194 A HA -0.172 4.148 4.320 0.001 0.000 0.218 194 A C 2.100 179.683 177.584 -0.001 0.000 1.175 194 A CA 1.182 53.228 52.037 0.014 0.000 0.628 194 A CB -0.563 18.443 19.000 0.010 0.000 0.814 194 A HN 0.368 nan 8.150 nan 0.000 0.444 195 L N -0.032 121.193 121.223 0.004 0.000 2.093 195 L HA -0.062 4.278 4.340 0.001 0.000 0.208 195 L C 2.212 179.059 176.870 -0.040 0.000 1.085 195 L CA 1.518 56.349 54.840 -0.015 0.000 0.755 195 L CB -0.451 41.603 42.059 -0.008 0.000 0.904 195 L HN 0.445 nan 8.230 nan 0.000 0.435 196 I N -1.752 118.787 120.570 -0.051 0.000 2.208 196 I HA -0.303 3.868 4.170 0.001 0.000 0.245 196 I C 2.292 178.357 176.117 -0.086 0.000 1.097 196 I CA 1.235 62.471 61.300 -0.108 0.000 1.363 196 I CB -0.443 37.456 38.000 -0.167 0.000 1.051 196 I HN 0.054 nan 8.210 nan 0.000 0.413 197 V N 0.821 120.705 119.914 -0.049 0.000 2.358 197 V HA -0.318 3.802 4.120 0.001 0.000 0.246 197 V C 2.202 178.268 176.094 -0.047 0.000 1.047 197 V CA 2.324 64.596 62.300 -0.046 0.000 1.035 197 V CB -0.718 31.086 31.823 -0.031 0.000 0.658 197 V HN 0.490 nan 8.190 nan 0.000 0.452 198 D N 0.489 120.864 120.400 -0.041 0.000 2.104 198 D HA -0.193 4.447 4.640 0.001 0.000 0.194 198 D C 2.103 178.378 176.300 -0.041 0.000 0.994 198 D CA 1.717 55.694 54.000 -0.038 0.000 0.830 198 D CB -0.160 40.622 40.800 -0.031 0.000 0.959 198 D HN 0.373 nan 8.370 nan 0.000 0.452 199 A N 0.381 123.171 122.820 -0.050 0.000 1.902 199 A HA 0.054 4.374 4.320 0.001 0.000 0.217 199 A C 2.373 179.925 177.584 -0.054 0.000 1.181 199 A CA 2.088 54.093 52.037 -0.053 0.000 0.623 199 A CB -1.115 17.844 19.000 -0.069 0.000 0.818 199 A HN 0.349 nan 8.150 nan 0.000 0.443 200 A N -0.454 122.327 122.820 -0.064 0.000 2.121 200 A HA 0.002 4.322 4.320 0.001 0.000 0.218 200 A C 2.069 179.630 177.584 -0.039 0.000 1.154 200 A CA 2.031 54.034 52.037 -0.058 0.000 0.679 200 A CB -0.946 18.011 19.000 -0.073 0.000 0.795 200 A HN 0.757 nan 8.150 nan 0.000 0.458 201 T N -2.786 111.747 114.554 -0.035 0.000 3.105 201 T HA 0.225 4.575 4.350 0.001 0.000 0.253 201 T C 0.513 175.199 174.700 -0.024 0.000 1.047 201 T CA 0.277 62.361 62.100 -0.026 0.000 0.944 201 T CB -0.269 68.583 68.868 -0.027 0.000 1.016 201 T HN 0.125 nan 8.240 nan 0.000 0.544 202 S N 4.095 119.780 115.700 -0.026 0.000 2.544 202 S HA 0.127 4.598 4.470 0.001 0.000 0.290 202 S C -1.264 173.325 174.600 -0.018 0.000 1.276 202 S CA -0.844 57.343 58.200 -0.022 0.000 1.075 202 S CB 1.032 64.218 63.200 -0.023 0.000 0.849 202 S HN 0.262 nan 8.310 nan 0.000 0.494 203 P HA -0.129 nan 4.420 nan 0.000 0.216 203 P C 0.286 177.579 177.300 -0.011 0.000 1.153 203 P CA 1.097 64.190 63.100 -0.012 0.000 0.858 203 P CB 0.071 31.765 31.700 -0.009 0.000 0.789 204 D N -0.968 119.425 120.400 -0.011 0.000 2.295 204 D HA 0.041 4.682 4.640 0.001 0.000 0.248 204 D C -1.479 174.813 176.300 -0.013 0.000 1.154 204 D CA -2.460 51.534 54.000 -0.010 0.000 0.857 204 D CB 0.823 41.619 40.800 -0.007 0.000 1.117 204 D HN 0.021 nan 8.370 nan 0.000 0.468 205 P HA -0.184 nan 4.420 nan 0.000 0.219 205 P C 1.101 178.393 177.300 -0.014 0.000 1.146 205 P CA 0.942 64.031 63.100 -0.019 0.000 0.808 205 P CB 0.471 32.157 31.700 -0.023 0.000 0.779 206 Q N 0.327 120.122 119.800 -0.008 0.000 2.172 206 Q HA -0.058 4.282 4.340 0.001 0.000 0.200 206 Q C 1.949 177.944 176.000 -0.008 0.000 0.964 206 Q CA 1.251 57.051 55.803 -0.004 0.000 0.855 206 Q CB -1.192 27.547 28.738 0.001 0.000 0.918 206 Q HN 0.004 nan 8.270 nan 0.000 0.444 207 V N 0.653 120.561 119.914 -0.010 0.000 2.358 207 V HA -0.200 3.920 4.120 0.001 0.000 0.246 207 V C 2.285 178.367 176.094 -0.019 0.000 1.047 207 V CA 1.565 63.857 62.300 -0.013 0.000 1.035 207 V CB -1.277 30.538 31.823 -0.013 0.000 0.658 207 V HN 0.486 nan 8.190 nan 0.000 0.452 208 A N 0.866 123.673 122.820 -0.022 0.000 1.883 208 A HA -0.196 4.124 4.320 0.001 0.000 0.217 208 A C 2.421 179.986 177.584 -0.033 0.000 1.186 208 A CA 2.593 54.613 52.037 -0.029 0.000 0.624 208 A CB -0.876 18.106 19.000 -0.030 0.000 0.822 208 A HN 0.638 nan 8.150 nan 0.000 0.444 209 V N -2.438 117.462 119.914 -0.025 0.000 2.427 209 V HA -0.190 3.931 4.120 0.001 0.000 0.248 209 V C 2.285 178.365 176.094 -0.025 0.000 1.051 209 V CA 1.765 64.050 62.300 -0.024 0.000 1.048 209 V CB -0.999 30.817 31.823 -0.011 0.000 0.666 209 V HN 0.443 nan 8.190 nan 0.000 0.456 210 R N 0.937 121.425 120.500 -0.019 0.000 2.081 210 R HA -0.036 4.305 4.340 0.001 0.000 0.235 210 R C 2.476 178.760 176.300 -0.027 0.000 1.131 210 R CA 1.763 57.852 56.100 -0.019 0.000 0.960 210 R CB -0.789 29.503 30.300 -0.014 0.000 0.856 210 R HN 0.561 nan 8.270 nan 0.000 0.436 211 R N 0.527 121.008 120.500 -0.031 0.000 2.092 211 R HA 0.009 4.349 4.340 0.001 0.000 0.231 211 R C 2.511 178.780 176.300 -0.052 0.000 1.119 211 R CA 0.855 56.932 56.100 -0.037 0.000 0.970 211 R CB -0.396 29.883 30.300 -0.036 0.000 0.864 211 R HN 0.175 nan 8.270 nan 0.000 0.440 212 L N 0.165 121.350 121.223 -0.063 0.000 2.017 212 L HA -0.179 4.161 4.340 0.001 0.000 0.208 212 L C 2.432 179.249 176.870 -0.089 0.000 1.073 212 L CA 1.065 55.848 54.840 -0.094 0.000 0.745 212 L CB -0.447 41.550 42.059 -0.102 0.000 0.894 212 L HN -0.002 nan 8.230 nan 0.000 0.432 213 V N 0.014 119.892 119.914 -0.060 0.000 2.343 213 V HA -0.320 3.800 4.120 0.001 0.000 0.247 213 V C 2.499 178.568 176.094 -0.042 0.000 1.051 213 V CA 2.156 64.428 62.300 -0.046 0.000 1.036 213 V CB -0.483 31.324 31.823 -0.027 0.000 0.654 213 V HN 0.557 nan 8.190 nan 0.000 0.451 214 E N -0.058 120.120 120.200 -0.038 0.000 2.106 214 E HA -0.176 4.175 4.350 0.001 0.000 0.192 214 E C 2.205 178.783 176.600 -0.036 0.000 0.984 214 E CA 1.477 57.858 56.400 -0.031 0.000 0.806 214 E CB -0.012 29.672 29.700 -0.026 0.000 0.750 214 E HN 0.395 nan 8.360 nan 0.000 0.458 215 V N 1.432 121.316 119.914 -0.050 0.000 2.287 215 V HA -0.289 3.831 4.120 0.001 0.000 0.248 215 V C 2.529 178.591 176.094 -0.054 0.000 1.053 215 V CA 1.965 64.232 62.300 -0.054 0.000 1.027 215 V CB -0.809 30.968 31.823 -0.076 0.000 0.646 215 V HN 0.490 nan 8.190 nan 0.000 0.447 216 A N -0.444 122.332 122.820 -0.073 0.000 1.933 216 A HA -0.250 4.070 4.320 0.001 0.000 0.218 216 A C 2.121 179.688 177.584 -0.028 0.000 1.175 216 A CA 2.115 54.115 52.037 -0.062 0.000 0.628 216 A CB -0.731 18.221 19.000 -0.081 0.000 0.814 216 A HN 0.656 nan 8.150 nan 0.000 0.444 217 N N -0.474 118.211 118.700 -0.025 0.000 2.171 217 N HA -0.135 4.606 4.740 0.001 0.000 0.184 217 N C 0.847 176.351 175.510 -0.011 0.000 1.021 217 N CA 1.251 54.293 53.050 -0.014 0.000 0.854 217 N CB -0.161 38.318 38.487 -0.013 0.000 0.994 217 N HN 0.363 nan 8.380 nan 0.000 0.426 218 D N 0.871 121.262 120.400 -0.015 0.000 2.178 218 D HA -0.077 4.564 4.640 0.001 0.000 0.201 218 D C 1.432 177.727 176.300 -0.008 0.000 0.980 218 D CA 0.514 54.507 54.000 -0.012 0.000 0.842 218 D CB -0.146 40.645 40.800 -0.014 0.000 0.948 218 D HN 0.229 nan 8.370 nan 0.000 0.472 219 A N -0.886 121.931 122.820 -0.006 0.000 2.238 219 A HA 0.451 4.772 4.320 0.001 0.000 0.208 219 A C 1.744 179.332 177.584 0.006 0.000 1.177 219 A CA 1.239 53.279 52.037 0.003 0.000 0.804 219 A CB 0.116 19.126 19.000 0.015 0.000 0.823 219 A HN 0.293 nan 8.150 nan 0.000 0.482 220 G N -2.735 106.067 108.800 0.003 0.000 2.813 220 G HA2 0.231 4.192 3.960 0.001 0.000 0.194 220 G HA3 0.231 4.192 3.960 0.001 0.000 0.194 220 G C 1.248 176.152 174.900 0.008 0.000 1.010 220 G CA 0.509 45.611 45.100 0.004 0.000 0.771 220 G HN 1.864 nan 8.290 nan 0.000 0.485 221 G N 0.564 109.370 108.800 0.010 0.000 2.323 221 G HA2 -0.014 3.946 3.960 0.001 0.000 0.292 221 G HA3 -0.014 3.946 3.960 0.001 0.000 0.292 221 G C 1.422 176.333 174.900 0.019 0.000 1.040 221 G CA 1.804 46.910 45.100 0.011 0.000 0.942 221 G HN 2.137 nan 8.290 nan 0.000 0.506 222 S N -1.805 113.913 115.700 0.031 0.000 2.419 222 S HA 0.083 4.553 4.470 0.001 0.000 0.233 222 S C 0.824 175.446 174.600 0.038 0.000 1.016 222 S CA 1.372 59.593 58.200 0.034 0.000 0.974 222 S CB 0.458 63.687 63.200 0.049 0.000 0.786 222 S HN 0.625 nan 8.310 nan 0.000 0.492 223 D N 0.591 121.022 120.400 0.052 0.000 2.493 223 D HA 0.397 5.038 4.640 0.001 0.000 0.239 223 D C -1.207 175.120 176.300 0.045 0.000 1.049 223 D CA -0.973 53.062 54.000 0.058 0.000 1.008 223 D CB 1.191 42.050 40.800 0.099 0.000 1.398 223 D HN 0.243 nan 8.370 nan 0.000 0.513 224 N N -0.258 118.470 118.700 0.047 0.000 2.407 224 N HA 0.236 4.976 4.740 0.001 0.000 0.250 224 N C -0.706 174.831 175.510 0.045 0.000 1.236 224 N CA 0.421 53.496 53.050 0.041 0.000 0.879 224 N CB 0.564 39.080 38.487 0.048 0.000 1.088 224 N HN 0.163 nan 8.380 nan 0.000 0.450 225 T N 1.293 115.865 114.554 0.029 0.000 2.841 225 T HA 0.424 4.774 4.350 0.001 0.000 0.285 225 T C -0.656 174.057 174.700 0.020 0.000 0.991 225 T CA -0.534 61.577 62.100 0.019 0.000 0.966 225 T CB 1.476 70.335 68.868 -0.015 0.000 0.962 225 T HN 0.334 nan 8.240 nan 0.000 0.438 226 T N 2.558 117.131 114.554 0.033 0.000 2.921 226 T HA 0.700 5.051 4.350 0.001 0.000 0.297 226 T C -0.604 174.120 174.700 0.040 0.000 1.013 226 T CA -0.737 61.385 62.100 0.037 0.000 0.990 226 T CB 1.424 70.322 68.868 0.051 0.000 1.023 226 T HN 0.641 nan 8.240 nan 0.000 0.447 227 V N 0.152 120.084 119.914 0.030 0.000 2.925 227 V HA 0.969 5.089 4.120 0.001 0.000 0.311 227 V C -1.113 175.000 176.094 0.032 0.000 1.104 227 V CA -0.945 61.373 62.300 0.029 0.000 0.954 227 V CB 1.983 33.804 31.823 -0.003 0.000 1.022 227 V HN 0.636 nan 8.190 nan 0.000 0.427 228 V N 3.631 123.566 119.914 0.035 0.000 2.525 228 V HA 0.584 4.704 4.120 0.001 0.000 0.299 228 V C -0.389 175.692 176.094 -0.022 0.000 1.034 228 V CA -0.454 61.860 62.300 0.024 0.000 0.863 228 V CB 1.767 33.627 31.823 0.062 0.000 0.999 228 V HN 0.824 nan 8.190 nan 0.000 0.423 229 V N 6.456 126.339 119.914 -0.051 0.000 2.459 229 V HA 0.588 4.708 4.120 0.001 0.000 0.295 229 V C -0.382 175.620 176.094 -0.152 0.000 1.029 229 V CA -0.392 61.862 62.300 -0.076 0.000 0.874 229 V CB 1.910 33.705 31.823 -0.046 0.000 0.985 229 V HN 0.730 nan 8.190 nan 0.000 0.438 230 I N 3.720 124.177 120.570 -0.189 0.000 2.478 230 I HA 0.425 4.595 4.170 0.001 0.000 0.287 230 I C -0.996 175.031 176.117 -0.150 0.000 1.042 230 I CA -0.534 60.598 61.300 -0.280 0.000 1.067 230 I CB 2.012 39.731 38.000 -0.470 0.000 1.233 230 I HN 0.431 nan 8.210 nan 0.000 0.431 231 D N 7.367 127.701 120.400 -0.110 0.000 2.232 231 D HA 0.492 5.132 4.640 0.001 0.000 0.242 231 D C -0.339 175.932 176.300 -0.048 0.000 1.093 231 D CA -0.113 53.851 54.000 -0.059 0.000 0.845 231 D CB 1.938 42.716 40.800 -0.036 0.000 1.124 231 D HN 0.290 nan 8.370 nan 0.000 0.467 232 L N 1.343 122.547 121.223 -0.031 0.000 2.343 232 L HA 0.652 4.993 4.340 0.001 0.000 0.275 232 L C 1.161 178.032 176.870 0.001 0.000 1.056 232 L CA -0.682 54.150 54.840 -0.015 0.000 0.804 232 L CB 1.649 43.703 42.059 -0.009 0.000 1.203 232 L HN 0.294 nan 8.230 nan 0.000 0.440 233 G N 0.000 108.806 108.800 0.010 0.000 5.446 233 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 233 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 233 G CA 0.000 45.109 45.100 0.016 0.000 0.502 233 G HN 0.000 nan 8.290 nan 0.000 0.925