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 3gby_1_A DATA FIRST_RESID -1 DATA SEQUENCE NASVTFSYLA ETDYPVFTLG GSTADAARRL AASGCACAPV LDGERYLGXV DATA SEQUENCE HLSRLLEGRK GWPTVKEKLG EELLETVRSY RPGEQLFDNL ISVAAAKCSV DATA SEQUENCE VPLADEDGRY EGVVSRKRIL GFLAERI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.589 175.510 0.131 0.000 1.280 -1 N CA 0.000 53.101 53.050 0.085 0.000 0.885 -1 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 0 A N 0.902 123.700 122.820 -0.036 0.000 2.024 0 A HA -0.053 4.266 4.320 -0.003 0.000 0.220 0 A C 1.775 179.434 177.584 0.126 0.000 1.164 0 A CA 2.487 54.489 52.037 -0.059 0.000 0.643 0 A CB -0.636 18.302 19.000 -0.103 0.000 0.806 0 A HN 0.549 nan 8.150 nan 0.000 0.451 1 S N -1.329 114.424 115.700 0.089 0.000 2.557 1 S HA 0.281 4.750 4.470 -0.003 0.000 0.223 1 S C 0.361 174.983 174.600 0.037 0.000 0.969 1 S CA 0.192 58.429 58.200 0.062 0.000 0.927 1 S CB -0.606 62.607 63.200 0.021 0.000 0.806 1 S HN 0.373 nan 8.310 nan 0.000 0.489 2 V N 4.194 124.143 119.914 0.057 0.000 2.694 2 V HA 0.351 4.470 4.120 -0.003 0.000 0.306 2 V C 0.484 176.489 176.094 -0.148 0.000 1.054 2 V CA 0.825 63.069 62.300 -0.094 0.000 1.161 2 V CB 0.612 32.342 31.823 -0.155 0.000 0.916 2 V HN 0.736 nan 8.190 nan 0.000 0.490 3 T N 3.708 118.177 114.554 -0.142 0.000 2.945 3 T HA 0.436 4.784 4.350 -0.003 0.000 0.286 3 T C 0.729 175.356 174.700 -0.121 0.000 1.025 3 T CA -0.460 61.590 62.100 -0.083 0.000 1.039 3 T CB 1.123 70.001 68.868 0.017 0.000 1.068 3 T HN 0.376 nan 8.240 nan 0.000 0.497 4 F N 1.232 121.110 119.950 -0.121 0.000 2.154 4 F HA -0.150 4.375 4.527 -0.003 0.000 0.301 4 F C 3.122 178.848 175.800 -0.122 0.000 1.087 4 F CA 2.050 59.956 58.000 -0.157 0.000 1.274 4 F CB -0.685 38.226 39.000 -0.147 0.000 1.009 4 F HN 0.792 nan 8.300 nan 0.000 0.485 5 S N -0.459 115.305 115.700 0.107 0.000 2.392 5 S HA -0.387 4.081 4.470 -0.003 0.000 0.232 5 S C 1.944 176.559 174.600 0.025 0.000 1.041 5 S CA 1.563 59.787 58.200 0.040 0.000 1.026 5 S CB -1.579 61.643 63.200 0.036 0.000 0.845 5 S HN 0.529 nan 8.310 nan 0.000 0.465 6 Y N 2.204 122.424 120.300 -0.133 0.000 2.256 6 Y HA 0.071 4.621 4.550 0.000 0.000 0.288 6 Y C 1.717 177.513 175.900 -0.174 0.000 1.155 6 Y CA 1.202 59.202 58.100 -0.166 0.000 1.203 6 Y CB -0.244 38.061 38.460 -0.258 0.000 0.980 6 Y HN 0.298 nan 8.280 nan 0.000 0.530 7 L N -0.070 121.002 121.223 -0.251 0.000 2.728 7 L HA 0.389 4.727 4.340 -0.003 0.000 0.238 7 L C 0.913 177.672 176.870 -0.186 0.000 1.143 7 L CA -0.163 54.490 54.840 -0.312 0.000 0.937 7 L CB -0.448 41.437 42.059 -0.291 0.000 1.225 7 L HN 0.083 nan 8.230 nan 0.000 0.507 8 A N 1.030 123.769 122.820 -0.134 0.000 2.511 8 A HA 0.250 4.569 4.320 -0.003 0.000 0.242 8 A C 0.074 177.589 177.584 -0.115 0.000 1.069 8 A CA 0.366 52.336 52.037 -0.113 0.000 0.763 8 A CB 0.116 19.055 19.000 -0.102 0.000 1.001 8 A HN 0.348 nan 8.150 nan 0.000 0.498 9 E N 0.581 120.717 120.200 -0.106 0.000 2.222 9 E HA 0.407 4.755 4.350 -0.003 0.000 0.267 9 E C 0.267 176.842 176.600 -0.042 0.000 0.884 9 E CA 0.007 56.370 56.400 -0.062 0.000 0.764 9 E CB 1.735 31.417 29.700 -0.030 0.000 1.169 9 E HN 0.759 nan 8.360 nan 0.000 0.413 10 T N -1.834 112.715 114.554 -0.009 0.000 2.975 10 T HA 0.013 4.361 4.350 -0.003 0.000 0.257 10 T C 0.572 175.326 174.700 0.090 0.000 1.003 10 T CA -0.295 61.825 62.100 0.034 0.000 0.932 10 T CB 0.157 69.020 68.868 -0.008 0.000 1.087 10 T HN 0.219 nan 8.240 nan 0.000 0.512 11 D N 1.365 121.808 120.400 0.071 0.000 2.688 11 D HA 0.200 4.839 4.640 -0.003 0.000 0.228 11 D C -1.215 175.153 176.300 0.113 0.000 1.116 11 D CA -0.385 53.652 54.000 0.062 0.000 1.023 11 D CB -0.826 39.991 40.800 0.028 0.000 1.100 11 D HN 0.508 nan 8.370 nan 0.000 0.487 12 Y N 0.856 121.145 120.300 -0.019 0.000 2.504 12 Y HA 0.425 4.975 4.550 -0.001 0.000 0.344 12 Y C -2.474 173.373 175.900 -0.088 0.000 1.023 12 Y CA -2.341 55.740 58.100 -0.032 0.000 1.020 12 Y CB 1.696 40.156 38.460 0.000 0.000 1.282 12 Y HN 0.041 nan 8.280 nan 0.000 0.454 13 P HA 0.194 nan 4.420 nan 0.000 0.266 13 P C -1.425 175.602 177.300 -0.454 0.000 1.195 13 P CA 0.185 62.996 63.100 -0.480 0.000 0.768 13 P CB 0.723 32.083 31.700 -0.566 0.000 0.838 14 V N 3.936 123.471 119.914 -0.632 0.000 2.808 14 V HA 0.465 4.584 4.120 -0.003 0.000 0.308 14 V C -0.537 175.130 176.094 -0.711 0.000 1.099 14 V CA -0.372 61.577 62.300 -0.586 0.000 0.920 14 V CB 1.535 33.159 31.823 -0.332 0.000 1.014 14 V HN 0.326 nan 8.190 nan 0.000 0.425 15 F N 1.142 121.050 119.950 -0.070 0.000 2.613 15 F HA 0.829 5.354 4.527 -0.002 0.000 0.342 15 F C 0.594 176.354 175.800 -0.067 0.000 1.066 15 F CA -0.841 57.124 58.000 -0.058 0.000 1.002 15 F CB 2.013 40.987 39.000 -0.044 0.000 1.319 15 F HN 0.494 nan 8.300 nan 0.000 0.495 16 T N -0.421 114.237 114.554 0.173 0.000 2.841 16 T HA 0.571 4.919 4.350 -0.003 0.000 0.283 16 T C -0.822 173.906 174.700 0.047 0.000 1.000 16 T CA -0.825 61.314 62.100 0.064 0.000 0.977 16 T CB 1.462 70.354 68.868 0.040 0.000 0.979 16 T HN 0.556 nan 8.240 nan 0.000 0.446 17 L N 3.245 124.477 121.223 0.015 0.000 2.578 17 L HA 0.396 4.735 4.340 -0.003 0.000 0.279 17 L C 1.465 178.334 176.870 -0.001 0.000 1.227 17 L CA 2.352 57.192 54.840 -0.001 0.000 0.900 17 L CB -0.473 41.577 42.059 -0.015 0.000 1.144 17 L HN 1.278 nan 8.230 nan 0.000 0.496 18 G N 2.372 111.166 108.800 -0.009 0.000 2.179 18 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.260 18 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.260 18 G C 0.553 175.445 174.900 -0.013 0.000 0.977 18 G CA 0.146 45.239 45.100 -0.012 0.000 0.641 18 G HN 1.198 nan 8.290 nan 0.000 0.533 19 G N -0.218 108.576 108.800 -0.011 0.000 2.562 19 G HA2 0.533 4.492 3.960 -0.003 0.000 0.275 19 G HA3 0.533 4.492 3.960 -0.003 0.000 0.275 19 G C 0.512 175.383 174.900 -0.049 0.000 1.196 19 G CA 0.857 45.948 45.100 -0.015 0.000 0.908 19 G HN 1.305 nan 8.290 nan 0.000 0.524 20 S N -0.830 114.835 115.700 -0.058 0.000 2.515 20 S HA 0.111 4.579 4.470 -0.003 0.000 0.285 20 S C 1.685 176.205 174.600 -0.133 0.000 1.265 20 S CA 0.212 58.364 58.200 -0.080 0.000 1.079 20 S CB 0.263 63.416 63.200 -0.077 0.000 0.877 20 S HN 0.529 nan 8.310 nan 0.000 0.493 21 T N 5.574 120.060 114.554 -0.114 0.000 2.821 21 T HA -0.060 4.288 4.350 -0.003 0.000 0.267 21 T C 2.127 176.742 174.700 -0.141 0.000 1.046 21 T CA 1.393 63.411 62.100 -0.137 0.000 1.139 21 T CB -0.497 68.329 68.868 -0.071 0.000 0.871 21 T HN 0.792 nan 8.240 nan 0.000 0.454 22 A N 2.023 124.782 122.820 -0.102 0.000 1.898 22 A HA -0.126 4.193 4.320 -0.003 0.000 0.216 22 A C 2.107 179.548 177.584 -0.237 0.000 1.181 22 A CA 1.556 53.528 52.037 -0.108 0.000 0.620 22 A CB -0.588 18.366 19.000 -0.076 0.000 0.819 22 A HN 0.318 nan 8.150 nan 0.000 0.442 23 D N 0.249 120.521 120.400 -0.213 0.000 2.117 23 D HA -0.064 4.574 4.640 -0.003 0.000 0.197 23 D C 2.231 178.375 176.300 -0.260 0.000 0.987 23 D CA 1.536 55.404 54.000 -0.221 0.000 0.829 23 D CB -0.458 40.262 40.800 -0.134 0.000 0.961 23 D HN 0.417 nan 8.370 nan 0.000 0.460 24 A N 1.090 123.666 122.820 -0.407 0.000 1.877 24 A HA -0.062 4.256 4.320 -0.003 0.000 0.216 24 A C 2.332 179.632 177.584 -0.474 0.000 1.186 24 A CA 2.335 53.848 52.037 -0.874 0.000 0.620 24 A CB -0.797 17.387 19.000 -1.361 0.000 0.822 24 A HN 0.237 nan 8.150 nan 0.000 0.443 25 A N -0.315 122.344 122.820 -0.268 0.000 1.902 25 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 25 A C 2.252 179.817 177.584 -0.033 0.000 1.181 25 A CA 1.605 53.630 52.037 -0.020 0.000 0.623 25 A CB -0.491 18.625 19.000 0.193 0.000 0.818 25 A HN 0.546 nan 8.150 nan 0.000 0.443 26 R N -1.186 119.083 120.500 -0.384 0.000 2.081 26 R HA -0.125 4.214 4.340 -0.003 0.000 0.235 26 R C 2.525 178.719 176.300 -0.178 0.000 1.131 26 R CA 1.653 57.418 56.100 -0.560 0.000 0.960 26 R CB -0.255 29.619 30.300 -0.708 0.000 0.856 26 R HN 0.581 nan 8.270 nan 0.000 0.436 27 R N 0.837 121.291 120.500 -0.076 0.000 2.075 27 R HA -0.059 4.279 4.340 -0.003 0.000 0.232 27 R C 2.201 178.563 176.300 0.102 0.000 1.126 27 R CA 1.008 57.141 56.100 0.056 0.000 0.963 27 R CB -0.177 30.252 30.300 0.216 0.000 0.858 27 R HN 0.138 nan 8.270 nan 0.000 0.435 28 L N 0.122 121.441 121.223 0.159 0.000 1.989 28 L HA -0.174 4.165 4.340 -0.003 0.000 0.211 28 L C 2.671 179.601 176.870 0.100 0.000 1.071 28 L CA 1.548 56.473 54.840 0.142 0.000 0.749 28 L CB -0.604 41.552 42.059 0.162 0.000 0.890 28 L HN 0.340 nan 8.230 nan 0.000 0.431 29 A N -0.251 122.653 122.820 0.140 0.000 1.933 29 A HA -0.161 4.158 4.320 -0.003 0.000 0.218 29 A C 2.435 180.082 177.584 0.106 0.000 1.175 29 A CA 1.768 53.905 52.037 0.167 0.000 0.628 29 A CB -0.691 18.516 19.000 0.345 0.000 0.814 29 A HN 0.433 nan 8.150 nan 0.000 0.444 30 A N -0.075 122.786 122.820 0.068 0.000 2.066 30 A HA 0.051 4.369 4.320 -0.003 0.000 0.218 30 A C 2.268 179.859 177.584 0.011 0.000 1.157 30 A CA 1.807 53.864 52.037 0.035 0.000 0.670 30 A CB -0.574 18.428 19.000 0.004 0.000 0.804 30 A HN 0.960 nan 8.150 nan 0.000 0.453 31 S N -2.064 113.634 115.700 -0.003 0.000 2.575 31 S HA 0.386 4.854 4.470 -0.003 0.000 0.215 31 S C 1.326 175.903 174.600 -0.039 0.000 0.966 31 S CA 0.959 59.133 58.200 -0.044 0.000 0.911 31 S CB -0.238 62.899 63.200 -0.105 0.000 0.780 31 S HN 1.837 nan 8.310 nan 0.000 0.514 32 G N 0.390 109.190 108.800 -0.001 0.000 2.160 32 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.251 32 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.251 32 G C 0.017 174.925 174.900 0.014 0.000 1.008 32 G CA -0.029 45.079 45.100 0.014 0.000 0.724 32 G HN 0.670 nan 8.290 nan 0.000 0.514 33 C N -0.064 119.236 119.300 -0.001 0.000 2.351 33 C HA 0.773 5.231 4.460 -0.003 0.000 0.326 33 C C 1.700 176.730 174.990 0.066 0.000 1.272 33 C CA 0.101 59.129 59.018 0.017 0.000 1.650 33 C CB 1.264 28.931 27.740 -0.121 0.000 2.257 33 C HN 0.874 nan 8.230 nan 0.000 0.505 34 A N 1.302 124.177 122.820 0.091 0.000 2.123 34 A HA 0.296 4.614 4.320 -0.003 0.000 0.214 34 A C 0.727 178.342 177.584 0.050 0.000 1.152 34 A CA 0.767 52.860 52.037 0.094 0.000 0.728 34 A CB -0.287 18.783 19.000 0.116 0.000 0.814 34 A HN 1.112 nan 8.150 nan 0.000 0.464 35 C N -4.356 114.964 119.300 0.032 0.000 3.284 35 C HA 0.861 5.320 4.460 -0.003 0.000 0.338 35 C C -0.370 174.693 174.990 0.122 0.000 1.237 35 C CA -0.667 58.291 59.018 -0.100 0.000 1.276 35 C CB 0.912 28.332 27.740 -0.533 0.000 1.601 35 C HN 1.180 nan 8.230 nan 0.000 0.494 36 A N 1.130 124.037 122.820 0.146 0.000 2.612 36 A HA 1.018 5.336 4.320 -0.003 0.000 0.293 36 A C -3.334 174.350 177.584 0.166 0.000 1.075 36 A CA -1.070 51.121 52.037 0.257 0.000 0.680 36 A CB 0.949 20.036 19.000 0.146 0.000 1.279 36 A HN 0.685 nan 8.150 nan 0.000 0.411 37 P HA 0.428 nan 4.420 nan 0.000 0.272 37 P C -0.762 176.542 177.300 0.006 0.000 1.223 37 P CA -0.094 63.050 63.100 0.073 0.000 0.784 37 P CB 0.862 32.506 31.700 -0.093 0.000 0.923 38 V N 3.549 123.478 119.914 0.024 0.000 2.540 38 V HA 0.387 4.506 4.120 -0.003 0.000 0.302 38 V C 0.235 176.280 176.094 -0.081 0.000 1.035 38 V CA -0.574 61.730 62.300 0.007 0.000 0.873 38 V CB 1.451 33.300 31.823 0.044 0.000 0.992 38 V HN 0.331 nan 8.190 nan 0.000 0.428 39 L N 2.959 124.138 121.223 -0.074 0.000 2.322 39 L HA 0.697 5.036 4.340 -0.003 0.000 0.269 39 L C -0.660 176.187 176.870 -0.038 0.000 1.012 39 L CA -0.675 54.124 54.840 -0.068 0.000 0.815 39 L CB 1.890 43.908 42.059 -0.068 0.000 1.295 39 L HN 0.495 nan 8.230 nan 0.000 0.438 40 D N 0.852 121.234 120.400 -0.030 0.000 2.461 40 D HA 0.476 5.115 4.640 -0.003 0.000 0.240 40 D C 0.515 176.815 176.300 0.000 0.000 1.094 40 D CA 0.754 54.743 54.000 -0.017 0.000 0.868 40 D CB 1.165 41.949 40.800 -0.026 0.000 1.062 40 D HN 0.752 nan 8.370 nan 0.000 0.530 41 G N 4.768 113.572 108.800 0.006 0.000 2.536 41 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.280 41 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.280 41 G C 0.672 175.591 174.900 0.032 0.000 1.152 41 G CA 0.405 45.516 45.100 0.017 0.000 0.970 41 G HN 0.535 nan 8.290 nan 0.000 0.549 42 E N 0.679 120.908 120.200 0.048 0.000 2.479 42 E HA 0.195 4.543 4.350 -0.003 0.000 0.193 42 E C 1.295 177.965 176.600 0.116 0.000 1.049 42 E CA -0.042 56.409 56.400 0.085 0.000 0.870 42 E CB 0.426 30.175 29.700 0.081 0.000 0.944 42 E HN 0.463 nan 8.360 nan 0.000 0.492 43 R N 1.490 122.037 120.500 0.080 0.000 2.254 43 R HA 0.080 4.419 4.340 -0.003 0.000 0.318 43 R C -0.863 175.499 176.300 0.103 0.000 1.031 43 R CA -0.599 55.558 56.100 0.095 0.000 0.905 43 R CB 0.394 30.720 30.300 0.043 0.000 1.050 43 R HN 0.020 nan 8.270 nan 0.000 0.456 44 Y N 5.603 125.940 120.300 0.061 0.000 2.632 44 Y HA 0.024 4.573 4.550 -0.002 0.000 0.329 44 Y C -0.051 175.854 175.900 0.009 0.000 1.174 44 Y CA 0.347 58.467 58.100 0.032 0.000 1.469 44 Y CB 0.575 39.101 38.460 0.110 0.000 1.242 44 Y HN 0.664 nan 8.280 nan 0.000 0.540 45 L N 5.377 126.191 121.223 -0.683 0.000 2.537 45 L HA 0.479 4.818 4.340 -0.003 0.000 0.224 45 L C 1.058 177.431 176.870 -0.828 0.000 1.065 45 L CA 0.471 54.937 54.840 -0.624 0.000 0.860 45 L CB 0.067 41.959 42.059 -0.279 0.000 1.086 45 L HN 0.906 nan 8.230 nan 0.000 0.482 49 H N 5.724 124.849 119.070 0.093 0.000 2.458 49 H HA 0.355 4.909 4.556 -0.003 0.000 0.330 49 H C 0.639 176.011 175.328 0.073 0.000 1.111 49 H CA -0.192 55.911 56.048 0.092 0.000 1.245 49 H CB 2.442 32.247 29.762 0.072 0.000 1.456 49 H HN 0.677 nan 8.280 nan 0.000 0.488 50 L N 3.531 124.847 121.223 0.156 0.000 2.043 50 L HA -0.264 4.075 4.340 -0.003 0.000 0.212 50 L C 2.370 179.309 176.870 0.116 0.000 1.075 50 L CA 2.201 57.117 54.840 0.127 0.000 0.752 50 L CB -0.686 41.448 42.059 0.126 0.000 0.891 50 L HN 0.697 nan 8.230 nan 0.000 0.432 51 S N -0.951 114.827 115.700 0.130 0.000 2.382 51 S HA -0.270 4.199 4.470 -0.003 0.000 0.228 51 S C 2.173 176.811 174.600 0.063 0.000 1.027 51 S CA 1.070 59.319 58.200 0.080 0.000 0.991 51 S CB -0.630 62.612 63.200 0.071 0.000 0.823 51 S HN 0.491 nan 8.310 nan 0.000 0.469 52 R N 1.664 122.218 120.500 0.091 0.000 2.081 52 R HA 0.167 4.505 4.340 -0.003 0.000 0.235 52 R C 2.200 178.529 176.300 0.048 0.000 1.131 52 R CA 1.518 57.654 56.100 0.061 0.000 0.960 52 R CB -1.113 29.236 30.300 0.082 0.000 0.856 52 R HN 0.561 nan 8.270 nan 0.000 0.436 53 L N -0.084 121.174 121.223 0.058 0.000 2.141 53 L HA -0.090 4.248 4.340 -0.003 0.000 0.209 53 L C 1.931 178.828 176.870 0.045 0.000 1.094 53 L CA 0.942 55.807 54.840 0.041 0.000 0.763 53 L CB -0.305 41.776 42.059 0.036 0.000 0.908 53 L HN 0.206 nan 8.230 nan 0.000 0.437 54 L N -0.963 120.285 121.223 0.041 0.000 2.509 54 L HA 0.049 4.388 4.340 -0.003 0.000 0.222 54 L C 0.935 177.803 176.870 -0.005 0.000 1.123 54 L CA -0.112 54.735 54.840 0.011 0.000 0.856 54 L CB -0.193 41.853 42.059 -0.023 0.000 0.985 54 L HN 0.165 nan 8.230 nan 0.000 0.456 55 E N 1.123 121.326 120.200 0.005 0.000 2.752 55 E HA -0.033 4.316 4.350 -0.003 0.000 0.241 55 E C 1.177 177.773 176.600 -0.006 0.000 1.016 55 E CA 0.726 57.125 56.400 -0.002 0.000 0.952 55 E CB 0.106 29.807 29.700 0.003 0.000 0.921 55 E HN 0.398 nan 8.360 nan 0.000 0.515 56 G N 3.988 112.780 108.800 -0.014 0.000 2.184 56 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.264 56 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.264 56 G C 0.297 175.188 174.900 -0.015 0.000 0.975 56 G CA 0.086 45.177 45.100 -0.014 0.000 0.642 56 G HN 0.434 nan 8.290 nan 0.000 0.536 57 R N 0.038 120.528 120.500 -0.017 0.000 2.560 57 R HA 0.474 4.812 4.340 -0.003 0.000 0.270 57 R C 1.250 177.524 176.300 -0.044 0.000 1.074 57 R CA -0.403 55.686 56.100 -0.019 0.000 1.140 57 R CB 0.623 30.919 30.300 -0.006 0.000 1.073 57 R HN 0.094 nan 8.270 nan 0.000 0.527 58 K N 0.510 120.882 120.400 -0.047 0.000 2.044 58 K HA 0.077 4.396 4.320 -0.003 0.000 0.204 58 K C 1.476 178.003 176.600 -0.122 0.000 1.045 58 K CA 1.488 57.735 56.287 -0.066 0.000 0.951 58 K CB -0.048 32.425 32.500 -0.046 0.000 0.738 58 K HN 0.714 nan 8.250 nan 0.000 0.443 59 G N -0.432 108.283 108.800 -0.143 0.000 3.244 59 G HA2 0.247 4.205 3.960 -0.003 0.000 0.197 59 G HA3 0.247 4.205 3.960 -0.003 0.000 0.197 59 G C -0.880 173.859 174.900 -0.269 0.000 1.531 59 G CA -0.636 44.275 45.100 -0.314 0.000 0.747 59 G HN 0.154 nan 8.290 nan 0.000 0.763 60 W N 1.735 123.025 121.300 -0.016 0.000 2.126 60 W HA 0.444 5.102 4.660 -0.003 0.000 0.346 60 W C -1.871 174.632 176.519 -0.026 0.000 1.279 60 W CA -1.576 55.755 57.345 -0.023 0.000 1.259 60 W CB -0.025 29.420 29.460 -0.025 0.000 1.133 60 W HN 0.134 nan 8.180 nan 0.000 0.592 61 P HA -0.031 nan 4.420 nan 0.000 0.267 61 P C 0.146 177.505 177.300 0.099 0.000 1.201 61 P CA 0.019 63.189 63.100 0.116 0.000 0.775 61 P CB 0.208 31.951 31.700 0.073 0.000 0.854 62 T N -1.712 112.875 114.554 0.055 0.000 2.795 62 T HA 0.039 4.387 4.350 -0.003 0.000 0.314 62 T C 1.412 176.125 174.700 0.022 0.000 1.069 62 T CA -0.608 61.516 62.100 0.040 0.000 1.071 62 T CB -0.032 68.850 68.868 0.024 0.000 0.988 62 T HN 0.062 nan 8.240 nan 0.000 0.543 63 V N 1.381 121.304 119.914 0.014 0.000 2.392 63 V HA -0.123 3.995 4.120 -0.003 0.000 0.249 63 V C 2.647 178.734 176.094 -0.012 0.000 1.059 63 V CA 1.641 63.938 62.300 -0.004 0.000 1.051 63 V CB -0.686 31.135 31.823 -0.003 0.000 0.658 63 V HN 0.802 nan 8.190 nan 0.000 0.455 64 K N -0.010 120.386 120.400 -0.006 0.000 2.418 64 K HA 0.092 4.411 4.320 -0.003 0.000 0.195 64 K C 0.716 177.308 176.600 -0.013 0.000 1.035 64 K CA 0.085 56.366 56.287 -0.010 0.000 1.003 64 K CB -0.125 32.371 32.500 -0.006 0.000 0.793 64 K HN 0.613 nan 8.250 nan 0.000 0.494 65 E N 1.403 121.596 120.200 -0.012 0.000 2.414 65 E HA 0.010 4.359 4.350 -0.003 0.000 0.263 65 E C -0.448 176.136 176.600 -0.027 0.000 1.000 65 E CA 0.645 57.035 56.400 -0.015 0.000 0.914 65 E CB 0.585 30.279 29.700 -0.010 0.000 0.948 65 E HN -0.056 nan 8.360 nan 0.000 0.444 66 K N 1.886 122.270 120.400 -0.026 0.000 2.259 66 K HA 0.314 4.633 4.320 -0.003 0.000 0.249 66 K C -0.938 175.641 176.600 -0.035 0.000 0.942 66 K CA -1.125 55.143 56.287 -0.032 0.000 0.816 66 K CB 1.300 33.786 32.500 -0.023 0.000 1.155 66 K HN 0.186 nan 8.250 nan 0.000 0.428 67 L N 2.475 123.672 121.223 -0.043 0.000 2.407 67 L HA 0.238 4.577 4.340 -0.003 0.000 0.282 67 L C 0.110 176.965 176.870 -0.025 0.000 1.110 67 L CA 0.689 55.503 54.840 -0.043 0.000 0.863 67 L CB -0.013 42.013 42.059 -0.055 0.000 1.207 67 L HN 0.739 nan 8.230 nan 0.000 0.454 68 G N 3.035 111.822 108.800 -0.021 0.000 2.471 68 G HA2 0.328 4.287 3.960 -0.003 0.000 0.332 68 G HA3 0.328 4.287 3.960 -0.003 0.000 0.332 68 G C 0.379 175.269 174.900 -0.017 0.000 1.176 68 G CA -0.406 44.684 45.100 -0.018 0.000 0.949 68 G HN 0.669 nan 8.290 nan 0.000 0.488 69 E N -0.018 120.170 120.200 -0.021 0.000 2.268 69 E HA -0.134 4.214 4.350 -0.003 0.000 0.195 69 E C 2.064 178.653 176.600 -0.018 0.000 0.995 69 E CA 0.923 57.307 56.400 -0.026 0.000 0.836 69 E CB 0.254 29.934 29.700 -0.034 0.000 0.763 69 E HN 0.706 nan 8.360 nan 0.000 0.491 70 E N 1.271 121.463 120.200 -0.013 0.000 2.409 70 E HA -0.163 4.186 4.350 -0.003 0.000 0.198 70 E C 1.720 178.320 176.600 -0.001 0.000 1.024 70 E CA 0.619 57.014 56.400 -0.008 0.000 0.861 70 E CB -0.252 29.444 29.700 -0.007 0.000 0.788 70 E HN 0.357 nan 8.360 nan 0.000 0.521 71 L N 0.487 121.711 121.223 0.002 0.000 2.492 71 L HA 0.175 4.514 4.340 -0.003 0.000 0.223 71 L C 1.182 178.074 176.870 0.036 0.000 1.132 71 L CA 0.090 54.939 54.840 0.016 0.000 0.850 71 L CB -0.158 41.908 42.059 0.011 0.000 0.966 71 L HN 0.017 nan 8.230 nan 0.000 0.454 72 L N 0.384 121.621 121.223 0.024 0.000 2.350 72 L HA 0.199 4.538 4.340 -0.003 0.000 0.275 72 L C 0.263 177.164 176.870 0.051 0.000 1.099 72 L CA -0.278 54.586 54.840 0.039 0.000 0.808 72 L CB 0.941 42.993 42.059 -0.011 0.000 1.149 72 L HN 0.065 nan 8.230 nan 0.000 0.442 73 E N 1.428 121.691 120.200 0.105 0.000 2.105 73 E HA 0.099 4.447 4.350 -0.003 0.000 0.285 73 E C -0.105 176.544 176.600 0.082 0.000 1.055 73 E CA -0.264 56.194 56.400 0.097 0.000 0.843 73 E CB 0.831 30.624 29.700 0.154 0.000 1.067 73 E HN 0.531 nan 8.360 nan 0.000 0.398 74 T N -0.177 114.400 114.554 0.037 0.000 4.098 74 T HA 0.240 4.589 4.350 -0.003 0.000 0.291 74 T C 0.524 175.265 174.700 0.069 0.000 1.440 74 T CA -0.796 61.309 62.100 0.009 0.000 1.164 74 T CB -0.932 67.916 68.868 -0.033 0.000 1.313 74 T HN 0.209 nan 8.240 nan 0.000 0.951 75 V N 0.680 120.681 119.914 0.145 0.000 3.214 75 V HA 0.609 4.727 4.120 -0.003 0.000 0.306 75 V C 0.711 176.897 176.094 0.154 0.000 1.078 75 V CA -1.651 60.731 62.300 0.138 0.000 1.077 75 V CB 0.481 32.394 31.823 0.151 0.000 1.121 75 V HN 0.905 nan 8.190 nan 0.000 0.468 76 R N 2.076 122.593 120.500 0.029 0.000 2.694 76 R HA 0.541 4.879 4.340 -0.003 0.000 0.268 76 R C 0.179 176.346 176.300 -0.222 0.000 1.061 76 R CA 0.278 56.316 56.100 -0.103 0.000 1.133 76 R CB 0.460 30.616 30.300 -0.241 0.000 1.020 76 R HN 1.063 nan 8.270 nan 0.000 0.475 77 S N 0.812 116.313 115.700 -0.331 0.000 2.704 77 S HA 0.509 4.977 4.470 -0.003 0.000 0.305 77 S C -1.045 173.134 174.600 -0.701 0.000 1.107 77 S CA -0.900 57.022 58.200 -0.463 0.000 0.993 77 S CB 0.907 63.851 63.200 -0.426 0.000 1.110 77 S HN 0.584 nan 8.310 nan 0.000 0.534 78 Y N -0.258 119.783 120.300 -0.433 0.000 2.485 78 Y HA 0.532 5.080 4.550 -0.005 0.000 0.345 78 Y C 0.838 176.499 175.900 -0.397 0.000 0.998 78 Y CA -1.121 56.660 58.100 -0.532 0.000 1.059 78 Y CB 1.425 39.162 38.460 -1.204 0.000 1.234 78 Y HN 0.499 nan 8.280 nan 0.000 0.461 79 R N 2.683 123.109 120.500 -0.123 0.000 2.490 79 R HA 0.118 4.457 4.340 -0.003 0.000 0.280 79 R C -1.891 174.393 176.300 -0.027 0.000 1.077 79 R CA -1.434 54.626 56.100 -0.067 0.000 1.065 79 R CB 0.478 30.766 30.300 -0.020 0.000 1.003 79 R HN 0.437 nan 8.270 nan 0.000 0.470 80 P HA -0.142 nan 4.420 nan 0.000 0.217 80 P C 0.998 178.352 177.300 0.090 0.000 1.148 80 P CA 1.281 64.400 63.100 0.031 0.000 0.828 80 P CB 0.189 31.883 31.700 -0.011 0.000 0.783 81 G N -1.186 107.653 108.800 0.066 0.000 2.985 81 G HA2 -0.046 3.912 3.960 -0.003 0.000 0.209 81 G HA3 -0.046 3.912 3.960 -0.003 0.000 0.209 81 G C 0.367 175.334 174.900 0.111 0.000 1.165 81 G CA -0.078 45.065 45.100 0.072 0.000 0.776 81 G HN 0.271 nan 8.290 nan 0.000 0.541 82 E N 0.772 121.082 120.200 0.184 0.000 2.390 82 E HA 0.137 4.485 4.350 -0.003 0.000 0.261 82 E C -0.022 176.741 176.600 0.271 0.000 1.076 82 E CA -0.199 56.349 56.400 0.247 0.000 0.905 82 E CB 0.560 30.449 29.700 0.315 0.000 0.984 82 E HN 0.153 nan 8.360 nan 0.000 0.427 83 Q N 2.430 122.333 119.800 0.172 0.000 2.293 83 Q HA 0.001 4.340 4.340 -0.003 0.000 0.263 83 Q C 0.794 176.740 176.000 -0.090 0.000 1.002 83 Q CA 0.013 55.848 55.803 0.053 0.000 0.910 83 Q CB 1.200 29.989 28.738 0.086 0.000 1.185 83 Q HN 0.528 nan 8.270 nan 0.000 0.401 84 L N 2.936 123.903 121.223 -0.427 0.000 2.042 84 L HA -0.175 4.164 4.340 -0.003 0.000 0.210 84 L C 1.401 177.977 176.870 -0.490 0.000 1.076 84 L CA 1.850 56.181 54.840 -0.847 0.000 0.749 84 L CB -0.247 41.203 42.059 -1.016 0.000 0.893 84 L HN 0.569 nan 8.230 nan 0.000 0.432 85 F N -0.486 119.385 119.950 -0.132 0.000 2.771 85 F HA -0.072 4.456 4.527 0.002 0.000 0.299 85 F C 1.818 177.611 175.800 -0.011 0.000 1.177 85 F CA 0.577 58.549 58.000 -0.046 0.000 1.450 85 F CB -0.453 38.540 39.000 -0.012 0.000 1.114 85 F HN 0.184 nan 8.300 nan 0.000 0.587 86 D N -0.848 119.632 120.400 0.133 0.000 2.350 86 D HA 0.020 4.659 4.640 -0.003 0.000 0.213 86 D C 0.976 177.356 176.300 0.133 0.000 1.031 86 D CA 0.566 54.645 54.000 0.132 0.000 0.861 86 D CB -0.013 40.866 40.800 0.132 0.000 0.926 86 D HN 0.293 nan 8.370 nan 0.000 0.520 87 N N -0.060 118.699 118.700 0.099 0.000 2.167 87 N HA 0.128 4.866 4.740 -0.003 0.000 0.234 87 N C 1.538 177.083 175.510 0.058 0.000 1.312 87 N CA -0.008 53.131 53.050 0.148 0.000 0.861 87 N CB 1.321 39.994 38.487 0.310 0.000 1.217 87 N HN 0.107 nan 8.380 nan 0.000 0.504 88 L N 0.569 121.795 121.223 0.005 0.000 2.093 88 L HA -0.010 4.329 4.340 -0.003 0.000 0.208 88 L C 2.124 179.013 176.870 0.032 0.000 1.085 88 L CA 1.175 56.003 54.840 -0.021 0.000 0.755 88 L CB -0.261 41.790 42.059 -0.014 0.000 0.904 88 L HN 0.121 nan 8.230 nan 0.000 0.435 89 I N -0.104 120.503 120.570 0.062 0.000 2.163 89 I HA -0.322 3.846 4.170 -0.003 0.000 0.243 89 I C 2.841 179.005 176.117 0.080 0.000 1.085 89 I CA 1.797 63.137 61.300 0.067 0.000 1.347 89 I CB -0.336 37.705 38.000 0.069 0.000 1.044 89 I HN 0.371 nan 8.210 nan 0.000 0.408 90 S N 0.289 116.056 115.700 0.112 0.000 2.383 90 S HA -0.102 4.366 4.470 -0.003 0.000 0.227 90 S C 2.000 176.688 174.600 0.146 0.000 1.026 90 S CA 1.009 59.297 58.200 0.146 0.000 0.981 90 S CB -0.873 62.456 63.200 0.215 0.000 0.818 90 S HN 0.232 nan 8.310 nan 0.000 0.472 91 V N 2.714 122.693 119.914 0.108 0.000 2.343 91 V HA -0.116 4.002 4.120 -0.003 0.000 0.247 91 V C 3.169 179.293 176.094 0.050 0.000 1.051 91 V CA 1.708 64.041 62.300 0.056 0.000 1.036 91 V CB -1.517 30.287 31.823 -0.032 0.000 0.654 91 V HN 0.680 nan 8.190 nan 0.000 0.451 92 A N -0.175 122.670 122.820 0.042 0.000 2.019 92 A HA -0.050 4.269 4.320 -0.003 0.000 0.219 92 A C 2.281 179.896 177.584 0.053 0.000 1.164 92 A CA 1.859 53.920 52.037 0.041 0.000 0.644 92 A CB -0.539 18.483 19.000 0.036 0.000 0.805 92 A HN 0.588 nan 8.150 nan 0.000 0.449 93 A N -0.598 122.260 122.820 0.064 0.000 2.169 93 A HA 0.558 4.876 4.320 -0.003 0.000 0.212 93 A C 1.394 179.022 177.584 0.074 0.000 1.153 93 A CA 0.715 52.791 52.037 0.065 0.000 0.756 93 A CB -0.751 18.290 19.000 0.067 0.000 0.813 93 A HN 0.962 nan 8.150 nan 0.000 0.471 94 A N 0.038 122.910 122.820 0.087 0.000 2.462 94 A HA 0.300 4.618 4.320 -0.003 0.000 0.243 94 A C 1.329 178.975 177.584 0.102 0.000 1.076 94 A CA 0.368 52.466 52.037 0.102 0.000 0.773 94 A CB 0.220 19.289 19.000 0.116 0.000 1.010 94 A HN 0.448 nan 8.150 nan 0.000 0.493 95 K N 0.959 121.431 120.400 0.120 0.000 2.002 95 K HA -0.108 4.210 4.320 -0.003 0.000 0.209 95 K C 0.413 177.133 176.600 0.201 0.000 1.048 95 K CA 1.344 57.715 56.287 0.140 0.000 0.930 95 K CB -0.310 32.259 32.500 0.114 0.000 0.714 95 K HN 0.823 nan 8.250 nan 0.000 0.438 96 C N 1.512 120.952 119.300 0.232 0.000 2.676 96 C HA 0.032 4.491 4.460 -0.003 0.000 0.416 96 C C 1.945 176.993 174.990 0.098 0.000 1.299 96 C CA -0.202 58.912 59.018 0.159 0.000 2.048 96 C CB 0.867 28.662 27.740 0.092 0.000 2.713 96 C HN 0.603 nan 8.230 nan 0.000 0.624 97 S N 0.508 116.255 115.700 0.079 0.000 2.593 97 S HA 0.121 4.589 4.470 -0.003 0.000 0.217 97 S C 0.234 174.839 174.600 0.008 0.000 0.966 97 S CA 0.258 58.491 58.200 0.054 0.000 0.914 97 S CB -0.642 62.599 63.200 0.068 0.000 0.776 97 S HN 0.912 nan 8.310 nan 0.000 0.523 98 V N -0.606 119.289 119.914 -0.032 0.000 2.815 98 V HA 0.929 5.047 4.120 -0.003 0.000 0.314 98 V C -0.330 175.717 176.094 -0.079 0.000 1.064 98 V CA -0.937 61.286 62.300 -0.128 0.000 0.952 98 V CB 1.647 33.242 31.823 -0.379 0.000 1.020 98 V HN 0.389 nan 8.190 nan 0.000 0.439 99 V N 0.272 120.136 119.914 -0.083 0.000 2.555 99 V HA 0.802 4.921 4.120 -0.003 0.000 0.302 99 V C -2.620 173.408 176.094 -0.110 0.000 1.038 99 V CA -2.299 59.984 62.300 -0.029 0.000 0.887 99 V CB 1.446 33.298 31.823 0.048 0.000 0.991 99 V HN 0.888 nan 8.190 nan 0.000 0.434 100 P HA 0.445 nan 4.420 nan 0.000 0.284 100 P C -0.853 176.267 177.300 -0.301 0.000 1.253 100 P CA -0.338 62.597 63.100 -0.275 0.000 0.800 100 P CB 1.303 32.594 31.700 -0.681 0.000 0.961 101 L N 2.103 123.155 121.223 -0.284 0.000 2.309 101 L HA 0.761 5.100 4.340 -0.003 0.000 0.282 101 L C 0.448 177.165 176.870 -0.257 0.000 1.036 101 L CA -0.648 54.026 54.840 -0.276 0.000 0.806 101 L CB 1.423 43.327 42.059 -0.259 0.000 1.220 101 L HN 0.442 nan 8.230 nan 0.000 0.429 102 A N 1.690 124.397 122.820 -0.188 0.000 2.549 102 A HA 0.597 4.915 4.320 -0.003 0.000 0.297 102 A C -1.156 176.387 177.584 -0.068 0.000 1.061 102 A CA -0.756 51.228 52.037 -0.090 0.000 0.690 102 A CB 1.686 20.681 19.000 -0.008 0.000 1.287 102 A HN 0.739 nan 8.150 nan 0.000 0.402 103 D N 0.378 120.757 120.400 -0.035 0.000 2.414 103 D HA 0.124 4.762 4.640 -0.003 0.000 0.259 103 D C 1.116 177.409 176.300 -0.012 0.000 1.269 103 D CA 0.240 54.224 54.000 -0.026 0.000 1.028 103 D CB 0.182 40.971 40.800 -0.019 0.000 1.093 103 D HN 0.724 nan 8.370 nan 0.000 0.545 104 E N -0.723 119.472 120.200 -0.008 0.000 2.171 104 E HA -0.270 4.079 4.350 -0.003 0.000 0.197 104 E C 0.421 177.024 176.600 0.005 0.000 0.997 104 E CA 1.502 57.899 56.400 -0.004 0.000 0.810 104 E CB -0.323 29.376 29.700 -0.002 0.000 0.738 104 E HN 0.389 nan 8.360 nan 0.000 0.467 105 D N -0.183 120.223 120.400 0.011 0.000 2.339 105 D HA 0.098 4.736 4.640 -0.003 0.000 0.217 105 D C 1.000 177.320 176.300 0.033 0.000 1.050 105 D CA 0.808 54.819 54.000 0.018 0.000 0.856 105 D CB 0.841 41.651 40.800 0.017 0.000 0.922 105 D HN 0.460 nan 8.370 nan 0.000 0.518 106 G N 1.623 110.449 108.800 0.043 0.000 2.143 106 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.249 106 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.249 106 G C 0.228 175.198 174.900 0.118 0.000 0.981 106 G CA -0.375 44.776 45.100 0.085 0.000 0.665 106 G HN 0.237 nan 8.290 nan 0.000 0.528 107 R N -0.355 120.195 120.500 0.082 0.000 2.401 107 R HA 0.420 4.758 4.340 -0.003 0.000 0.299 107 R C 0.384 176.753 176.300 0.116 0.000 1.064 107 R CA -0.611 55.548 56.100 0.100 0.000 1.000 107 R CB 0.156 30.490 30.300 0.057 0.000 0.973 107 R HN 0.368 nan 8.270 nan 0.000 0.438 108 Y N 2.383 122.712 120.300 0.048 0.000 2.620 108 Y HA -0.061 4.487 4.550 -0.002 0.000 0.330 108 Y C 0.345 176.240 175.900 -0.009 0.000 1.186 108 Y CA 0.586 58.702 58.100 0.027 0.000 1.467 108 Y CB 0.661 39.163 38.460 0.069 0.000 1.262 108 Y HN 0.615 nan 8.280 nan 0.000 0.550 109 E N 4.620 124.405 120.200 -0.692 0.000 2.758 109 E HA 0.301 4.649 4.350 -0.003 0.000 0.215 109 E C 0.520 176.699 176.600 -0.702 0.000 0.985 109 E CA 0.498 56.573 56.400 -0.542 0.000 1.102 109 E CB 0.382 29.915 29.700 -0.279 0.000 1.042 109 E HN 0.988 nan 8.360 nan 0.000 0.480 110 G N 0.576 108.547 108.800 -1.383 0.000 2.409 110 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.421 110 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.421 110 G C -0.645 174.008 174.900 -0.411 0.000 1.259 110 G CA -0.476 44.191 45.100 -0.721 0.000 1.011 110 G HN 0.365 nan 8.290 nan 0.000 0.497 111 V N -3.447 116.339 119.914 -0.213 0.000 3.102 111 V HA 0.935 5.053 4.120 -0.003 0.000 0.312 111 V C -0.226 175.760 176.094 -0.181 0.000 1.135 111 V CA -0.937 61.236 62.300 -0.213 0.000 1.022 111 V CB 1.835 33.439 31.823 -0.366 0.000 1.056 111 V HN 1.577 nan 8.190 nan 0.000 0.436 112 V N 2.577 122.401 119.914 -0.150 0.000 2.487 112 V HA 0.676 4.795 4.120 -0.003 0.000 0.298 112 V C 0.310 176.338 176.094 -0.110 0.000 1.028 112 V CA 0.153 62.397 62.300 -0.093 0.000 0.860 112 V CB 1.789 33.632 31.823 0.034 0.000 0.991 112 V HN 1.278 nan 8.190 nan 0.000 0.427 113 S N 4.922 120.560 115.700 -0.103 0.000 2.617 113 S HA 0.482 4.950 4.470 -0.003 0.000 0.283 113 S C 0.883 175.456 174.600 -0.046 0.000 1.189 113 S CA -0.767 57.389 58.200 -0.074 0.000 1.036 113 S CB 1.646 64.823 63.200 -0.038 0.000 1.014 113 S HN 0.622 nan 8.310 nan 0.000 0.522 114 R N 0.807 121.294 120.500 -0.022 0.000 2.120 114 R HA -0.103 4.235 4.340 -0.003 0.000 0.234 114 R C 2.228 178.528 176.300 0.001 0.000 1.123 114 R CA 1.534 57.628 56.100 -0.009 0.000 0.975 114 R CB -0.349 29.958 30.300 0.010 0.000 0.866 114 R HN 0.788 nan 8.270 nan 0.000 0.446 115 K N 0.989 121.394 120.400 0.009 0.000 2.032 115 K HA -0.170 4.149 4.320 -0.003 0.000 0.209 115 K C 2.090 178.698 176.600 0.012 0.000 1.048 115 K CA 1.408 57.705 56.287 0.017 0.000 0.927 115 K CB 0.028 32.544 32.500 0.026 0.000 0.712 115 K HN 0.075 nan 8.250 nan 0.000 0.441 116 R N 0.281 120.777 120.500 -0.008 0.000 2.092 116 R HA -0.051 4.288 4.340 -0.003 0.000 0.231 116 R C 2.406 178.712 176.300 0.010 0.000 1.119 116 R CA 1.448 57.539 56.100 -0.016 0.000 0.970 116 R CB -0.303 29.957 30.300 -0.068 0.000 0.864 116 R HN 0.293 nan 8.270 nan 0.000 0.440 117 I N 0.612 121.170 120.570 -0.021 0.000 2.179 117 I HA -0.295 3.874 4.170 -0.003 0.000 0.242 117 I C 2.320 178.494 176.117 0.095 0.000 1.088 117 I CA 0.929 62.229 61.300 0.001 0.000 1.357 117 I CB -0.212 37.740 38.000 -0.081 0.000 1.051 117 I HN 0.134 nan 8.210 nan 0.000 0.409 118 L N 1.046 122.300 121.223 0.052 0.000 2.093 118 L HA -0.052 4.286 4.340 -0.003 0.000 0.208 118 L C 2.326 179.233 176.870 0.062 0.000 1.085 118 L CA 2.018 56.890 54.840 0.052 0.000 0.755 118 L CB -1.077 41.001 42.059 0.032 0.000 0.904 118 L HN 0.180 nan 8.230 nan 0.000 0.435 119 G N -1.145 107.697 108.800 0.070 0.000 2.418 119 G HA2 -0.352 3.607 3.960 -0.003 0.000 0.217 119 G HA3 -0.352 3.607 3.960 -0.003 0.000 0.217 119 G C 1.551 176.516 174.900 0.107 0.000 1.158 119 G CA 0.853 45.995 45.100 0.069 0.000 0.771 119 G HN 0.469 nan 8.290 nan 0.000 0.545 120 F N 1.417 121.366 119.950 -0.001 0.000 2.075 120 F HA 0.004 4.527 4.527 -0.006 0.000 0.297 120 F C 2.435 178.265 175.800 0.049 0.000 1.113 120 F CA 1.281 59.302 58.000 0.036 0.000 1.218 120 F CB -0.357 38.661 39.000 0.030 0.000 0.984 120 F HN 0.048 nan 8.300 nan 0.000 0.472 121 L N 0.260 121.441 121.223 -0.070 0.000 2.042 121 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 121 L C 2.830 179.628 176.870 -0.121 0.000 1.076 121 L CA 1.199 55.953 54.840 -0.143 0.000 0.749 121 L CB -1.411 40.666 42.059 0.029 0.000 0.893 121 L HN 0.288 nan 8.230 nan 0.000 0.432 122 A N -0.187 122.600 122.820 -0.056 0.000 2.024 122 A HA -0.256 4.062 4.320 -0.003 0.000 0.220 122 A C 2.147 179.695 177.584 -0.061 0.000 1.164 122 A CA 1.891 53.905 52.037 -0.039 0.000 0.643 122 A CB -0.424 18.570 19.000 -0.010 0.000 0.806 122 A HN 0.366 nan 8.150 nan 0.000 0.451 123 E N -0.661 119.482 120.200 -0.095 0.000 2.274 123 E HA -0.045 4.303 4.350 -0.003 0.000 0.194 123 E C 1.745 178.276 176.600 -0.115 0.000 0.996 123 E CA 0.953 57.298 56.400 -0.091 0.000 0.840 123 E CB 0.029 29.676 29.700 -0.089 0.000 0.772 123 E HN 0.647 nan 8.360 nan 0.000 0.491 124 R N -1.286 119.118 120.500 -0.159 0.000 2.487 124 R HA 0.348 4.686 4.340 -0.003 0.000 0.272 124 R C 0.215 176.453 176.300 -0.104 0.000 0.928 124 R CA -0.201 55.810 56.100 -0.149 0.000 1.077 124 R CB 0.830 30.991 30.300 -0.232 0.000 1.265 124 R HN 0.048 nan 8.270 nan 0.000 0.537 125 I N 0.000 120.521 120.570 -0.081 0.000 2.984 125 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 125 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 125 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494