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 3oj6_1_D DATA FIRST_RESID 4 DATA SEQUENCE EPLSAAGQNL IDTATSVING IPVSDFYSVA SAAISDDGRV FSGVNVYHFN DATA SEQUENCE GGPCAELVVL GVAAAAGATK LTHIVAIANE GRGILSPCGR CRQVLADLHP DATA SEQUENCE GIKAIVIGKE GPKMVAVEEL LPSIYAWDKD YDRI 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.619 176.600 0.031 0.000 1.382 4 E CA 0.000 56.418 56.400 0.030 0.000 0.976 4 E CB 0.000 29.725 29.700 0.041 0.000 0.812 5 P HA 0.130 nan 4.420 nan 0.000 0.274 5 P C -0.245 177.068 177.300 0.022 0.000 1.231 5 P CA -0.650 62.462 63.100 0.020 0.000 0.790 5 P CB 0.594 32.302 31.700 0.013 0.000 0.951 6 L N 2.364 123.598 121.223 0.017 0.000 2.601 6 L HA 0.033 4.373 4.340 -0.000 0.000 0.277 6 L C 0.629 177.496 176.870 -0.006 0.000 1.219 6 L CA 0.954 55.800 54.840 0.010 0.000 0.915 6 L CB -0.409 41.653 42.059 0.006 0.000 1.160 6 L HN 0.500 nan 8.230 nan 0.000 0.494 7 S N 3.721 119.407 115.700 -0.025 0.000 2.693 7 S HA 0.653 5.122 4.470 -0.000 0.000 0.276 7 S C 1.256 175.825 174.600 -0.052 0.000 1.192 7 S CA -0.350 57.824 58.200 -0.043 0.000 0.994 7 S CB 1.248 64.402 63.200 -0.076 0.000 1.012 7 S HN 0.881 nan 8.310 nan 0.000 0.550 8 A N 1.167 123.958 122.820 -0.049 0.000 1.917 8 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 8 A C 2.366 179.911 177.584 -0.065 0.000 1.182 8 A CA 2.142 54.151 52.037 -0.047 0.000 0.633 8 A CB -1.754 17.222 19.000 -0.039 0.000 0.819 8 A HN 1.354 nan 8.150 nan 0.000 0.448 9 A N -0.626 122.136 122.820 -0.097 0.000 1.902 9 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 9 A C 2.441 179.949 177.584 -0.126 0.000 1.181 9 A CA 1.961 53.922 52.037 -0.126 0.000 0.623 9 A CB -1.411 17.472 19.000 -0.194 0.000 0.818 9 A HN 0.765 nan 8.150 nan 0.000 0.443 10 G N -0.908 107.809 108.800 -0.138 0.000 2.421 10 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 10 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 10 G C 1.604 176.482 174.900 -0.038 0.000 1.171 10 G CA 1.343 46.396 45.100 -0.078 0.000 0.775 10 G HN 0.544 nan 8.290 nan 0.000 0.543 11 Q N 0.806 120.584 119.800 -0.036 0.000 2.135 11 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 11 Q C 2.245 178.230 176.000 -0.025 0.000 0.981 11 Q CA 2.001 57.790 55.803 -0.023 0.000 0.856 11 Q CB -0.609 28.116 28.738 -0.022 0.000 0.902 11 Q HN 0.557 nan 8.270 nan 0.000 0.425 12 N N -0.894 117.785 118.700 -0.035 0.000 2.166 12 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 12 N C 1.474 176.967 175.510 -0.029 0.000 1.019 12 N CA 1.285 54.315 53.050 -0.034 0.000 0.856 12 N CB -0.176 38.284 38.487 -0.045 0.000 0.993 12 N HN 0.340 nan 8.380 nan 0.000 0.426 13 L N 0.033 121.240 121.223 -0.027 0.000 2.046 13 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 13 L C 2.150 179.019 176.870 -0.001 0.000 1.077 13 L CA 0.939 55.773 54.840 -0.010 0.000 0.747 13 L CB -0.430 41.631 42.059 0.004 0.000 0.896 13 L HN 0.268 nan 8.230 nan 0.000 0.432 14 I N -0.106 120.463 120.570 -0.001 0.000 2.163 14 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 14 I C 2.111 178.229 176.117 0.000 0.000 1.085 14 I CA 1.354 62.656 61.300 0.003 0.000 1.347 14 I CB -0.387 37.614 38.000 0.002 0.000 1.044 14 I HN 0.293 nan 8.210 nan 0.000 0.408 15 D N 0.217 120.614 120.400 -0.006 0.000 2.117 15 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 15 D C 2.232 178.528 176.300 -0.006 0.000 0.982 15 D CA 1.509 55.505 54.000 -0.007 0.000 0.828 15 D CB -0.430 40.362 40.800 -0.012 0.000 0.967 15 D HN 0.275 nan 8.370 nan 0.000 0.464 16 T N 0.769 115.317 114.554 -0.009 0.000 2.674 16 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 16 T C 2.043 176.744 174.700 0.001 0.000 1.039 16 T CA 1.606 63.700 62.100 -0.009 0.000 1.150 16 T CB -0.313 68.544 68.868 -0.018 0.000 0.864 16 T HN 0.191 nan 8.240 nan 0.000 0.427 17 A N 1.279 124.104 122.820 0.008 0.000 1.933 17 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 17 A C 2.549 180.142 177.584 0.016 0.000 1.175 17 A CA 2.032 54.079 52.037 0.017 0.000 0.628 17 A CB -1.243 17.771 19.000 0.023 0.000 0.814 17 A HN 0.482 nan 8.150 nan 0.000 0.444 18 T N -0.512 114.049 114.554 0.011 0.000 2.746 18 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 18 T C 2.264 176.969 174.700 0.010 0.000 1.039 18 T CA 1.769 63.875 62.100 0.010 0.000 1.142 18 T CB -0.367 68.505 68.868 0.006 0.000 0.866 18 T HN 0.532 nan 8.240 nan 0.000 0.444 19 S N 0.268 115.972 115.700 0.006 0.000 2.382 19 S HA -0.101 4.368 4.470 -0.000 0.000 0.228 19 S C 2.149 176.754 174.600 0.008 0.000 1.027 19 S CA 1.004 59.207 58.200 0.005 0.000 0.991 19 S CB -0.501 62.699 63.200 -0.001 0.000 0.823 19 S HN 0.291 nan 8.310 nan 0.000 0.469 20 V N 1.510 121.431 119.914 0.011 0.000 2.261 20 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 20 V C 2.344 178.451 176.094 0.022 0.000 1.047 20 V CA 1.858 64.167 62.300 0.015 0.000 1.015 20 V CB -0.598 31.237 31.823 0.020 0.000 0.642 20 V HN 0.519 nan 8.190 nan 0.000 0.446 21 I N 0.873 121.459 120.570 0.027 0.000 2.315 21 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 21 I C 1.939 178.075 176.117 0.032 0.000 1.117 21 I CA 1.506 62.828 61.300 0.036 0.000 1.404 21 I CB -0.586 37.437 38.000 0.038 0.000 1.071 21 I HN 0.291 nan 8.210 nan 0.000 0.419 22 N N 0.566 119.279 118.700 0.023 0.000 2.494 22 N HA 0.018 4.758 4.740 -0.000 0.000 0.182 22 N C 1.748 177.269 175.510 0.018 0.000 1.076 22 N CA 1.009 54.071 53.050 0.019 0.000 0.908 22 N CB -0.438 38.057 38.487 0.014 0.000 0.967 22 N HN 0.493 nan 8.380 nan 0.000 0.449 23 G N 0.412 109.222 108.800 0.017 0.000 2.813 23 G HA2 0.122 4.082 3.960 -0.000 0.000 0.209 23 G HA3 0.122 4.082 3.960 -0.000 0.000 0.209 23 G C 0.696 175.605 174.900 0.015 0.000 1.150 23 G CA 0.008 45.116 45.100 0.013 0.000 0.785 23 G HN 0.383 nan 8.290 nan 0.000 0.535 24 I N -2.742 117.843 120.570 0.025 0.000 2.846 24 I HA 0.655 4.825 4.170 -0.000 0.000 0.307 24 I C -2.668 173.477 176.117 0.047 0.000 1.053 24 I CA -3.002 58.317 61.300 0.031 0.000 1.050 24 I CB 1.746 39.764 38.000 0.030 0.000 1.239 24 I HN -0.287 nan 8.210 nan 0.000 0.439 25 P HA 0.114 nan 4.420 nan 0.000 0.267 25 P C -0.514 176.838 177.300 0.086 0.000 1.200 25 P CA -0.278 62.861 63.100 0.066 0.000 0.772 25 P CB 0.568 32.312 31.700 0.074 0.000 0.855 26 V N 2.246 122.202 119.914 0.070 0.000 2.540 26 V HA 0.195 4.315 4.120 -0.000 0.000 0.297 26 V C 0.755 176.906 176.094 0.094 0.000 1.024 26 V CA 0.892 63.232 62.300 0.068 0.000 1.105 26 V CB 0.256 32.104 31.823 0.041 0.000 0.938 26 V HN 0.668 nan 8.190 nan 0.000 0.482 27 S N 2.479 118.244 115.700 0.108 0.000 2.540 27 S HA 0.375 4.844 4.470 -0.000 0.000 0.275 27 S C 0.361 174.978 174.600 0.028 0.000 1.123 27 S CA -0.781 57.506 58.200 0.145 0.000 0.907 27 S CB 1.815 65.193 63.200 0.297 0.000 1.081 27 S HN 0.757 nan 8.310 nan 0.000 0.476 28 D N 2.533 122.888 120.400 -0.076 0.000 2.312 28 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 28 D C 0.811 176.769 176.300 -0.569 0.000 0.964 28 D CA 1.062 54.839 54.000 -0.372 0.000 0.877 28 D CB -0.020 40.434 40.800 -0.576 0.000 0.924 28 D HN 0.573 nan 8.370 nan 0.000 0.515 29 F N -1.011 118.860 119.950 -0.130 0.000 2.582 29 F HA 0.098 4.625 4.527 -0.000 0.000 0.290 29 F C 0.295 175.821 175.800 -0.456 0.000 1.115 29 F CA 0.087 57.898 58.000 -0.314 0.000 1.445 29 F CB 0.245 38.879 39.000 -0.611 0.000 1.126 29 F HN -0.173 nan 8.300 nan 0.000 0.574 30 Y N -0.238 120.199 120.300 0.228 0.000 2.748 30 Y HA 0.309 4.859 4.550 -0.000 0.000 0.359 30 Y C 0.790 176.738 175.900 0.079 0.000 1.030 30 Y CA -1.296 56.892 58.100 0.146 0.000 1.169 30 Y CB 0.484 39.027 38.460 0.139 0.000 1.127 30 Y HN -0.040 nan 8.280 nan 0.000 0.644 31 S N -1.098 114.680 115.700 0.131 0.000 2.603 31 S HA 0.441 4.911 4.470 -0.000 0.000 0.232 31 S C -0.131 174.494 174.600 0.042 0.000 1.016 31 S CA -0.160 58.071 58.200 0.051 0.000 0.976 31 S CB 0.299 63.475 63.200 -0.040 0.000 0.921 31 S HN 0.087 nan 8.310 nan 0.000 0.516 32 V N 1.335 121.289 119.914 0.067 0.000 2.808 32 V HA 0.839 4.959 4.120 -0.000 0.000 0.308 32 V C -0.289 175.846 176.094 0.069 0.000 1.099 32 V CA -0.618 61.712 62.300 0.051 0.000 0.920 32 V CB 1.476 33.322 31.823 0.038 0.000 1.014 32 V HN 0.493 nan 8.190 nan 0.000 0.425 33 A N 2.458 125.311 122.820 0.054 0.000 2.330 33 A HA 0.966 5.285 4.320 -0.000 0.000 0.329 33 A C -0.258 177.355 177.584 0.047 0.000 1.135 33 A CA -0.500 51.570 52.037 0.054 0.000 0.817 33 A CB 1.916 20.942 19.000 0.044 0.000 1.269 33 A HN 0.959 nan 8.150 nan 0.000 0.469 34 S N -0.746 114.984 115.700 0.051 0.000 2.569 34 S HA 0.799 5.269 4.470 -0.000 0.000 0.280 34 S C -0.804 173.828 174.600 0.053 0.000 1.111 34 S CA 0.149 58.379 58.200 0.049 0.000 0.887 34 S CB 1.598 64.830 63.200 0.053 0.000 1.095 34 S HN 2.084 nan 8.310 nan 0.000 0.476 35 A N 1.805 124.655 122.820 0.050 0.000 2.449 35 A HA 0.952 5.272 4.320 -0.000 0.000 0.302 35 A C -0.585 177.038 177.584 0.065 0.000 1.048 35 A CA -0.359 51.712 52.037 0.056 0.000 0.708 35 A CB 1.457 20.474 19.000 0.030 0.000 1.274 35 A HN 1.483 nan 8.150 nan 0.000 0.410 36 A N 1.292 124.168 122.820 0.095 0.000 2.454 36 A HA 0.832 5.152 4.320 -0.000 0.000 0.302 36 A C -0.985 176.674 177.584 0.126 0.000 1.079 36 A CA -0.451 51.649 52.037 0.104 0.000 0.731 36 A CB 1.066 20.116 19.000 0.084 0.000 1.299 36 A HN 1.376 nan 8.150 nan 0.000 0.413 37 I N 1.175 121.816 120.570 0.119 0.000 2.530 37 I HA 0.542 4.712 4.170 -0.000 0.000 0.297 37 I C 0.558 176.766 176.117 0.151 0.000 1.011 37 I CA -0.282 61.079 61.300 0.102 0.000 1.107 37 I CB 2.036 40.066 38.000 0.050 0.000 1.285 37 I HN 0.843 nan 8.210 nan 0.000 0.436 38 S N 3.492 119.295 115.700 0.173 0.000 2.693 38 S HA 0.198 4.668 4.470 -0.000 0.000 0.276 38 S C 0.743 175.414 174.600 0.119 0.000 1.192 38 S CA -0.187 58.117 58.200 0.174 0.000 0.994 38 S CB 1.298 64.658 63.200 0.267 0.000 1.012 38 S HN 0.745 nan 8.310 nan 0.000 0.550 39 D N 0.099 120.562 120.400 0.104 0.000 2.310 39 D HA -0.159 4.481 4.640 -0.000 0.000 0.212 39 D C 0.756 177.095 176.300 0.066 0.000 0.965 39 D CA 1.288 55.338 54.000 0.083 0.000 0.879 39 D CB -0.748 40.094 40.800 0.070 0.000 0.921 39 D HN 0.772 nan 8.370 nan 0.000 0.510 40 D N -1.626 118.816 120.400 0.071 0.000 2.339 40 D HA 0.230 4.870 4.640 -0.000 0.000 0.217 40 D C 1.637 177.956 176.300 0.031 0.000 1.050 40 D CA 0.455 54.486 54.000 0.051 0.000 0.856 40 D CB 0.034 40.869 40.800 0.058 0.000 0.922 40 D HN 0.275 nan 8.370 nan 0.000 0.518 41 G N 0.077 108.895 108.800 0.029 0.000 2.175 41 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 41 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 41 G C 0.222 175.088 174.900 -0.056 0.000 0.982 41 G CA -0.296 44.800 45.100 -0.007 0.000 0.641 41 G HN 0.383 nan 8.290 nan 0.000 0.527 42 R N -0.144 120.315 120.500 -0.068 0.000 2.490 42 R HA 0.495 4.835 4.340 -0.000 0.000 0.280 42 R C -0.059 175.987 176.300 -0.423 0.000 1.077 42 R CA -0.229 55.718 56.100 -0.255 0.000 1.065 42 R CB 1.450 31.592 30.300 -0.262 0.000 1.003 42 R HN 0.088 nan 8.270 nan 0.000 0.470 43 V N 4.529 124.103 119.914 -0.566 0.000 2.459 43 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 43 V C -0.694 174.952 176.094 -0.747 0.000 1.029 43 V CA -0.527 61.502 62.300 -0.452 0.000 0.874 43 V CB 1.173 32.868 31.823 -0.214 0.000 0.985 43 V HN 0.491 nan 8.190 nan 0.000 0.438 44 F N 2.514 122.463 119.950 -0.003 0.000 2.520 44 F HA 0.765 5.292 4.527 -0.000 0.000 0.322 44 F C 0.451 176.251 175.800 0.000 0.000 1.103 44 F CA -0.410 57.589 58.000 -0.002 0.000 0.926 44 F CB 2.266 41.263 39.000 -0.005 0.000 1.154 44 F HN 0.544 nan 8.300 nan 0.000 0.453 45 S N 0.768 116.565 115.700 0.162 0.000 2.661 45 S HA 1.029 5.499 4.470 -0.000 0.000 0.285 45 S C -0.641 174.013 174.600 0.090 0.000 1.138 45 S CA -0.617 57.642 58.200 0.098 0.000 0.855 45 S CB 2.148 65.378 63.200 0.050 0.000 1.136 45 S HN 1.224 nan 8.310 nan 0.000 0.484 46 G N -0.614 108.228 108.800 0.069 0.000 2.451 46 G HA2 0.546 4.506 3.960 -0.000 0.000 0.292 46 G HA3 0.546 4.506 3.960 -0.000 0.000 0.292 46 G C -2.056 172.883 174.900 0.065 0.000 1.427 46 G CA -0.427 44.710 45.100 0.062 0.000 0.792 46 G HN 1.000 nan 8.290 nan 0.000 0.498 47 V N 1.237 121.194 119.914 0.073 0.000 2.960 47 V HA 0.510 4.630 4.120 -0.000 0.000 0.315 47 V C 0.100 176.283 176.094 0.148 0.000 1.087 47 V CA -1.111 61.253 62.300 0.105 0.000 0.982 47 V CB 1.985 33.873 31.823 0.107 0.000 1.039 47 V HN 1.019 nan 8.190 nan 0.000 0.437 48 N N 2.067 120.870 118.700 0.172 0.000 2.326 48 N HA 0.202 4.942 4.740 -0.000 0.000 0.239 48 N C -0.948 174.741 175.510 0.298 0.000 1.301 48 N CA -0.122 53.040 53.050 0.187 0.000 0.909 48 N CB 1.527 40.101 38.487 0.145 0.000 1.156 48 N HN 0.298 nan 8.380 nan 0.000 0.462 49 V N 1.604 121.672 119.914 0.255 0.000 2.385 49 V HA 0.104 4.224 4.120 -0.000 0.000 0.277 49 V C -1.075 175.161 176.094 0.238 0.000 1.012 49 V CA -0.856 61.616 62.300 0.286 0.000 0.832 49 V CB -0.061 31.911 31.823 0.248 0.000 1.028 49 V HN 0.662 nan 8.190 nan 0.000 0.436 50 Y N 5.263 125.614 120.300 0.085 0.000 2.436 50 Y HA 0.517 5.067 4.550 -0.000 0.000 0.336 50 Y C -0.114 175.924 175.900 0.230 0.000 1.049 50 Y CA 0.030 58.190 58.100 0.100 0.000 1.294 50 Y CB 0.111 38.562 38.460 -0.014 0.000 1.179 50 Y HN 0.717 nan 8.280 nan 0.000 0.520 51 H N 7.049 125.870 119.070 -0.416 0.000 3.085 51 H HA 0.074 4.630 4.556 -0.000 0.000 0.356 51 H C -0.137 174.948 175.328 -0.405 0.000 1.178 51 H CA -0.513 55.257 56.048 -0.463 0.000 1.214 51 H CB 0.845 30.448 29.762 -0.265 0.000 1.881 51 H HN 0.652 nan 8.280 nan 0.000 0.538 52 F N 2.683 122.210 119.950 -0.706 0.000 2.408 52 F HA 0.003 4.530 4.527 -0.000 0.000 0.300 52 F C 0.867 176.633 175.800 -0.057 0.000 1.090 52 F CA 0.568 58.377 58.000 -0.319 0.000 1.427 52 F CB -0.277 38.534 39.000 -0.315 0.000 1.070 52 F HN 0.192 nan 8.300 nan 0.000 0.549 53 N N 0.944 119.315 118.700 -0.548 0.000 2.449 53 N HA 0.142 4.881 4.740 -0.000 0.000 0.191 53 N C 1.247 176.701 175.510 -0.093 0.000 1.161 53 N CA 0.908 53.786 53.050 -0.287 0.000 0.863 53 N CB 0.131 38.423 38.487 -0.325 0.000 0.980 53 N HN 0.571 nan 8.380 nan 0.000 0.458 54 G N -0.519 108.261 108.800 -0.033 0.000 2.215 54 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.198 54 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.198 54 G C 0.426 175.336 174.900 0.017 0.000 1.047 54 G CA -0.318 44.786 45.100 0.006 0.000 0.747 54 G HN 0.522 nan 8.290 nan 0.000 0.495 55 G N 0.594 109.417 108.800 0.039 0.000 2.391 55 G HA2 0.464 4.423 3.960 -0.000 0.000 0.234 55 G HA3 0.464 4.423 3.960 -0.000 0.000 0.234 55 G C -1.123 173.829 174.900 0.086 0.000 1.284 55 G CA 0.019 45.154 45.100 0.057 0.000 0.873 55 G HN 0.368 nan 8.290 nan 0.000 0.549 56 P HA 0.156 nan 4.420 nan 0.000 0.271 56 P C 0.402 177.762 177.300 0.100 0.000 1.216 56 P CA -0.486 62.660 63.100 0.076 0.000 0.776 56 P CB 0.768 32.506 31.700 0.064 0.000 0.881 57 C N 1.933 121.284 119.300 0.086 0.000 2.745 57 C HA 0.164 4.624 4.460 -0.000 0.000 0.387 57 C C 2.563 177.602 174.990 0.082 0.000 1.312 57 C CA 0.636 59.704 59.018 0.082 0.000 2.204 57 C CB -0.533 27.245 27.740 0.063 0.000 2.686 57 C HN 0.753 nan 8.230 nan 0.000 0.705 58 A N 0.882 123.750 122.820 0.080 0.000 1.940 58 A HA -0.178 4.141 4.320 -0.000 0.000 0.219 58 A C 1.904 179.527 177.584 0.065 0.000 1.176 58 A CA 2.104 54.188 52.037 0.078 0.000 0.631 58 A CB -0.558 18.485 19.000 0.072 0.000 0.814 58 A HN 0.943 nan 8.150 nan 0.000 0.446 59 E N 0.134 120.369 120.200 0.057 0.000 2.118 59 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 59 E C 1.876 178.506 176.600 0.050 0.000 0.992 59 E CA 1.248 57.678 56.400 0.050 0.000 0.804 59 E CB -0.319 29.409 29.700 0.046 0.000 0.741 59 E HN 0.669 nan 8.360 nan 0.000 0.458 60 L N -0.131 121.125 121.223 0.055 0.000 2.156 60 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 60 L C 2.226 179.125 176.870 0.049 0.000 1.095 60 L CA 0.478 55.350 54.840 0.054 0.000 0.770 60 L CB -0.395 41.696 42.059 0.053 0.000 0.914 60 L HN 0.072 nan 8.230 nan 0.000 0.439 61 V N -0.357 119.589 119.914 0.054 0.000 2.295 61 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 61 V C 2.531 178.649 176.094 0.041 0.000 1.049 61 V CA 1.478 63.808 62.300 0.050 0.000 1.024 61 V CB -0.292 31.569 31.823 0.065 0.000 0.648 61 V HN 0.183 nan 8.190 nan 0.000 0.447 62 V N -0.092 119.851 119.914 0.049 0.000 2.324 62 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 62 V C 2.355 178.447 176.094 -0.004 0.000 1.060 62 V CA 2.099 64.428 62.300 0.048 0.000 1.042 62 V CB -0.578 31.283 31.823 0.064 0.000 0.650 62 V HN 0.456 nan 8.190 nan 0.000 0.450 63 L N 0.174 121.398 121.223 0.002 0.000 2.042 63 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 63 L C 2.637 179.495 176.870 -0.020 0.000 1.076 63 L CA 1.955 56.794 54.840 -0.001 0.000 0.749 63 L CB -1.318 40.784 42.059 0.071 0.000 0.893 63 L HN 0.506 nan 8.230 nan 0.000 0.432 64 G N -0.528 108.268 108.800 -0.007 0.000 2.408 64 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 64 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 64 G C 1.613 176.482 174.900 -0.052 0.000 1.150 64 G CA 0.786 45.875 45.100 -0.018 0.000 0.776 64 G HN 0.198 nan 8.290 nan 0.000 0.542 65 V N 1.489 121.371 119.914 -0.053 0.000 2.307 65 V HA -0.098 4.021 4.120 -0.000 0.000 0.245 65 V C 3.315 179.246 176.094 -0.271 0.000 1.045 65 V CA 1.964 64.228 62.300 -0.061 0.000 1.024 65 V CB -0.830 31.020 31.823 0.045 0.000 0.651 65 V HN 0.460 nan 8.190 nan 0.000 0.449 66 A N 0.069 122.596 122.820 -0.489 0.000 1.902 66 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 66 A C 2.420 179.701 177.584 -0.507 0.000 1.181 66 A CA 2.121 53.554 52.037 -1.008 0.000 0.623 66 A CB -0.792 17.747 19.000 -0.767 0.000 0.818 66 A HN 0.568 nan 8.150 nan 0.000 0.443 67 A N -0.176 122.502 122.820 -0.237 0.000 1.902 67 A HA 0.172 4.491 4.320 -0.000 0.000 0.217 67 A C 2.473 179.994 177.584 -0.105 0.000 1.181 67 A CA 1.998 53.964 52.037 -0.119 0.000 0.623 67 A CB -0.961 18.009 19.000 -0.050 0.000 0.818 67 A HN 1.086 nan 8.150 nan 0.000 0.443 68 A N -0.419 122.340 122.820 -0.103 0.000 2.019 68 A HA 0.234 4.554 4.320 -0.000 0.000 0.219 68 A C 2.222 179.780 177.584 -0.043 0.000 1.164 68 A CA 1.730 53.734 52.037 -0.054 0.000 0.644 68 A CB -0.657 18.324 19.000 -0.031 0.000 0.805 68 A HN 1.073 nan 8.150 nan 0.000 0.449 69 A N -1.696 121.072 122.820 -0.087 0.000 2.251 69 A HA 0.420 4.740 4.320 -0.000 0.000 0.209 69 A C 1.745 179.323 177.584 -0.011 0.000 1.187 69 A CA 1.090 53.121 52.037 -0.009 0.000 0.823 69 A CB -0.956 18.100 19.000 0.093 0.000 0.846 69 A HN 1.826 nan 8.150 nan 0.000 0.486 70 G N -1.485 107.282 108.800 -0.054 0.000 2.179 70 G HA2 0.012 3.972 3.960 -0.000 0.000 0.257 70 G HA3 0.012 3.972 3.960 -0.000 0.000 0.257 70 G C 0.374 175.265 174.900 -0.015 0.000 1.010 70 G CA 0.396 45.480 45.100 -0.025 0.000 0.736 70 G HN 1.636 nan 8.290 nan 0.000 0.513 71 A N 0.589 123.366 122.820 -0.072 0.000 2.415 71 A HA 0.677 4.997 4.320 -0.000 0.000 0.309 71 A C 1.544 179.125 177.584 -0.004 0.000 1.356 71 A CA 1.130 53.156 52.037 -0.018 0.000 0.998 71 A CB 0.104 19.068 19.000 -0.060 0.000 1.145 71 A HN 1.367 nan 8.150 nan 0.000 0.545 72 T N -0.539 114.042 114.554 0.045 0.000 3.014 72 T HA 0.079 4.428 4.350 -0.000 0.000 0.263 72 T C 0.725 175.518 174.700 0.156 0.000 1.078 72 T CA 0.908 63.051 62.100 0.073 0.000 1.135 72 T CB -0.148 68.739 68.868 0.031 0.000 0.895 72 T HN 0.428 nan 8.240 nan 0.000 0.480 73 K N 1.279 121.757 120.400 0.130 0.000 2.507 73 K HA 0.560 4.880 4.320 -0.000 0.000 0.253 73 K C -1.357 175.300 176.600 0.095 0.000 0.969 73 K CA -0.812 55.563 56.287 0.146 0.000 0.908 73 K CB 0.590 33.145 32.500 0.092 0.000 1.127 73 K HN 0.281 nan 8.250 nan 0.000 0.437 74 L N 3.929 125.165 121.223 0.023 0.000 2.309 74 L HA 0.428 4.768 4.340 -0.000 0.000 0.282 74 L C 1.112 177.960 176.870 -0.036 0.000 1.036 74 L CA -0.497 54.293 54.840 -0.084 0.000 0.806 74 L CB 1.844 43.674 42.059 -0.381 0.000 1.220 74 L HN 0.906 nan 8.230 nan 0.000 0.429 75 T N -2.496 112.065 114.554 0.012 0.000 3.018 75 T HA 0.188 4.538 4.350 -0.000 0.000 0.246 75 T C 0.374 174.866 174.700 -0.348 0.000 1.026 75 T CA 0.155 62.210 62.100 -0.074 0.000 1.081 75 T CB 0.135 69.057 68.868 0.090 0.000 0.970 75 T HN 0.562 nan 8.240 nan 0.000 0.475 76 H N -0.393 118.680 119.070 0.005 0.000 2.930 76 H HA 0.811 5.367 4.556 -0.000 0.000 0.371 76 H C -1.449 173.882 175.328 0.004 0.000 1.169 76 H CA -0.855 55.197 56.048 0.007 0.000 1.157 76 H CB 2.257 32.024 29.762 0.009 0.000 1.789 76 H HN 0.300 nan 8.280 nan 0.000 0.547 77 I N 1.662 122.302 120.570 0.117 0.000 2.841 77 I HA 0.566 4.736 4.170 -0.000 0.000 0.298 77 I C -1.612 174.543 176.117 0.063 0.000 1.304 77 I CA -0.847 60.495 61.300 0.070 0.000 1.019 77 I CB 1.865 39.885 38.000 0.033 0.000 1.282 77 I HN 0.494 nan 8.210 nan 0.000 0.432 78 V N 6.008 125.953 119.914 0.052 0.000 3.049 78 V HA 0.941 5.061 4.120 -0.000 0.000 0.309 78 V C -1.090 175.026 176.094 0.037 0.000 1.148 78 V CA -0.146 62.179 62.300 0.042 0.000 0.990 78 V CB 2.103 33.948 31.823 0.037 0.000 1.039 78 V HN 0.889 nan 8.190 nan 0.000 0.430 79 A N 6.018 128.858 122.820 0.032 0.000 2.342 79 A HA 0.901 5.221 4.320 -0.000 0.000 0.323 79 A C -1.248 176.350 177.584 0.024 0.000 1.125 79 A CA -0.577 51.478 52.037 0.030 0.000 0.785 79 A CB 1.158 20.176 19.000 0.029 0.000 1.221 79 A HN 0.627 nan 8.150 nan 0.000 0.463 80 I N 1.943 122.527 120.570 0.024 0.000 2.466 80 I HA 0.479 4.648 4.170 -0.000 0.000 0.289 80 I C 0.681 176.809 176.117 0.017 0.000 1.026 80 I CA -0.403 60.908 61.300 0.018 0.000 1.078 80 I CB 1.096 39.107 38.000 0.018 0.000 1.249 80 I HN 0.785 nan 8.210 nan 0.000 0.429 81 A N 6.036 128.862 122.820 0.010 0.000 2.386 81 A HA 0.412 4.732 4.320 -0.000 0.000 0.248 81 A C 0.498 178.087 177.584 0.008 0.000 1.082 81 A CA -0.388 51.651 52.037 0.005 0.000 0.789 81 A CB 0.140 19.137 19.000 -0.006 0.000 1.025 81 A HN 0.831 nan 8.150 nan 0.000 0.490 82 N N 0.114 118.819 118.700 0.009 0.000 2.288 82 N HA 0.026 4.766 4.740 -0.000 0.000 0.237 82 N C 0.193 175.706 175.510 0.005 0.000 1.311 82 N CA 0.490 53.547 53.050 0.013 0.000 0.909 82 N CB 0.026 38.525 38.487 0.021 0.000 1.167 82 N HN 0.894 nan 8.380 nan 0.000 0.476 83 E N -1.881 118.324 120.200 0.009 0.000 2.440 83 E HA -0.231 4.118 4.350 -0.000 0.000 0.246 83 E C 0.450 177.051 176.600 0.002 0.000 1.165 83 E CA 0.749 57.152 56.400 0.005 0.000 0.726 83 E CB -1.822 27.879 29.700 0.001 0.000 1.271 83 E HN 1.111 nan 8.360 nan 0.000 0.397 84 G N -0.170 108.632 108.800 0.004 0.000 2.179 84 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.257 84 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.257 84 G C 0.575 175.475 174.900 0.000 0.000 1.010 84 G CA 0.585 45.687 45.100 0.003 0.000 0.736 84 G HN 0.463 nan 8.290 nan 0.000 0.513 85 R N 0.098 120.597 120.500 -0.001 0.000 2.310 85 R HA 0.397 4.737 4.340 -0.000 0.000 0.202 85 R C 1.785 178.084 176.300 -0.002 0.000 0.933 85 R CA 0.706 56.803 56.100 -0.004 0.000 1.054 85 R CB -0.001 30.294 30.300 -0.009 0.000 0.985 85 R HN 1.415 nan 8.270 nan 0.000 0.489 86 G N 1.533 110.333 108.800 0.001 0.000 2.615 86 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 86 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 86 G C -0.176 174.727 174.900 0.005 0.000 1.339 86 G CA -0.773 44.328 45.100 0.003 0.000 0.884 86 G HN 0.134 nan 8.290 nan 0.000 0.559 87 I N 0.870 121.444 120.570 0.006 0.000 2.683 87 I HA 0.249 4.419 4.170 -0.000 0.000 0.286 87 I C 0.727 176.849 176.117 0.007 0.000 1.175 87 I CA 0.327 61.633 61.300 0.009 0.000 1.429 87 I CB 0.220 38.227 38.000 0.011 0.000 1.371 87 I HN 0.351 nan 8.210 nan 0.000 0.569 88 L N 5.982 127.210 121.223 0.009 0.000 2.333 88 L HA 0.365 4.704 4.340 -0.000 0.000 0.280 88 L C 0.218 177.096 176.870 0.012 0.000 1.004 88 L CA -0.537 54.307 54.840 0.007 0.000 0.820 88 L CB 1.675 43.736 42.059 0.005 0.000 1.247 88 L HN 0.560 nan 8.230 nan 0.000 0.416 89 S N 3.541 119.247 115.700 0.011 0.000 2.568 89 S HA 0.148 4.618 4.470 -0.000 0.000 0.282 89 S C -2.094 172.517 174.600 0.017 0.000 1.338 89 S CA -0.729 57.480 58.200 0.015 0.000 1.045 89 S CB 0.169 63.377 63.200 0.013 0.000 0.873 89 S HN 0.434 nan 8.310 nan 0.000 0.516 90 P HA 0.113 nan 4.420 nan 0.000 0.268 90 P C 0.338 177.651 177.300 0.022 0.000 1.204 90 P CA -0.452 62.663 63.100 0.025 0.000 0.768 90 P CB -0.150 31.567 31.700 0.029 0.000 0.842 91 C N 1.121 120.435 119.300 0.022 0.000 2.633 91 C HA 0.443 4.903 4.460 -0.000 0.000 0.345 91 C C 2.374 177.378 174.990 0.023 0.000 1.384 91 C CA 0.381 59.411 59.018 0.020 0.000 2.418 91 C CB -0.736 27.016 27.740 0.020 0.000 2.425 91 C HN 0.737 nan 8.230 nan 0.000 0.705 92 G N 0.126 108.938 108.800 0.020 0.000 2.440 92 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 92 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 92 G C 1.759 176.673 174.900 0.024 0.000 1.154 92 G CA 0.976 46.089 45.100 0.022 0.000 0.767 92 G HN 0.975 nan 8.290 nan 0.000 0.552 93 R N -0.486 120.026 120.500 0.020 0.000 2.073 93 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 93 R C 2.588 178.906 176.300 0.030 0.000 1.134 93 R CA 1.789 57.900 56.100 0.018 0.000 0.952 93 R CB -0.771 29.538 30.300 0.015 0.000 0.850 93 R HN 0.334 nan 8.270 nan 0.000 0.433 94 C N 0.416 119.738 119.300 0.035 0.000 2.413 94 C HA -0.041 4.419 4.460 -0.000 0.000 0.276 94 C C 2.639 177.659 174.990 0.050 0.000 1.248 94 C CA 0.931 59.976 59.018 0.044 0.000 1.742 94 C CB -0.991 26.775 27.740 0.042 0.000 2.017 94 C HN 0.550 nan 8.230 nan 0.000 0.481 95 R N 0.262 120.789 120.500 0.044 0.000 2.091 95 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 95 R C 2.260 178.597 176.300 0.061 0.000 1.136 95 R CA 1.840 57.969 56.100 0.048 0.000 0.959 95 R CB -0.424 29.901 30.300 0.041 0.000 0.856 95 R HN 0.498 nan 8.270 nan 0.000 0.437 96 Q N 0.614 120.451 119.800 0.061 0.000 2.046 96 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 96 Q C 2.000 178.055 176.000 0.091 0.000 0.975 96 Q CA 1.667 57.517 55.803 0.078 0.000 0.836 96 Q CB -0.081 28.695 28.738 0.063 0.000 0.896 96 Q HN 0.149 nan 8.270 nan 0.000 0.428 97 V N 0.534 120.494 119.914 0.077 0.000 2.343 97 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 97 V C 2.309 178.476 176.094 0.122 0.000 1.051 97 V CA 1.714 64.073 62.300 0.098 0.000 1.036 97 V CB -0.641 31.230 31.823 0.080 0.000 0.654 97 V HN 0.357 nan 8.190 nan 0.000 0.451 98 L N 0.200 121.491 121.223 0.113 0.000 2.046 98 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 98 L C 2.727 179.667 176.870 0.118 0.000 1.077 98 L CA 1.583 56.503 54.840 0.134 0.000 0.747 98 L CB -0.789 41.327 42.059 0.096 0.000 0.896 98 L HN 0.349 nan 8.230 nan 0.000 0.432 99 A N -0.379 122.495 122.820 0.090 0.000 1.930 99 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 99 A C 1.934 179.560 177.584 0.070 0.000 1.175 99 A CA 1.796 53.876 52.037 0.071 0.000 0.627 99 A CB -0.389 18.649 19.000 0.063 0.000 0.815 99 A HN 0.349 nan 8.150 nan 0.000 0.443 100 D N -0.217 120.247 120.400 0.107 0.000 2.123 100 D HA -0.019 4.621 4.640 -0.000 0.000 0.200 100 D C 1.831 178.158 176.300 0.045 0.000 0.976 100 D CA 1.034 55.112 54.000 0.131 0.000 0.831 100 D CB -0.082 40.909 40.800 0.319 0.000 0.974 100 D HN 0.454 nan 8.370 nan 0.000 0.469 101 L N -0.737 120.497 121.223 0.018 0.000 2.515 101 L HA 0.092 4.431 4.340 -0.000 0.000 0.223 101 L C 0.532 177.142 176.870 -0.434 0.000 1.079 101 L CA 0.474 55.217 54.840 -0.161 0.000 0.857 101 L CB 0.385 42.374 42.059 -0.116 0.000 1.050 101 L HN 0.013 nan 8.230 nan 0.000 0.476 102 H N 0.048 119.128 119.070 0.017 0.000 2.439 102 H HA 0.282 4.838 4.556 -0.000 0.000 0.230 102 H C -2.401 172.925 175.328 -0.003 0.000 1.420 102 H CA -1.909 54.140 56.048 0.003 0.000 1.305 102 H CB 0.418 30.183 29.762 0.004 0.000 1.667 102 H HN -0.059 nan 8.280 nan 0.000 0.515 103 P HA -0.006 nan 4.420 nan 0.000 0.264 103 P C 1.264 178.581 177.300 0.028 0.000 1.183 103 P CA 1.296 64.414 63.100 0.029 0.000 0.763 103 P CB 0.640 32.339 31.700 -0.001 0.000 0.807 104 G N 2.683 111.491 108.800 0.014 0.000 2.184 104 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 104 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 104 G C 0.303 175.180 174.900 -0.037 0.000 0.975 104 G CA -0.137 44.958 45.100 -0.009 0.000 0.642 104 G HN 0.628 nan 8.290 nan 0.000 0.536 105 I N 1.040 121.600 120.570 -0.017 0.000 2.775 105 I HA 0.235 4.404 4.170 -0.000 0.000 0.290 105 I C 0.461 176.524 176.117 -0.089 0.000 1.203 105 I CA 0.302 61.562 61.300 -0.067 0.000 1.433 105 I CB 0.266 38.257 38.000 -0.016 0.000 1.354 105 I HN 0.093 nan 8.210 nan 0.000 0.579 106 K N 7.112 127.401 120.400 -0.184 0.000 2.213 106 K HA 0.559 4.879 4.320 -0.000 0.000 0.270 106 K C -0.575 176.004 176.600 -0.035 0.000 1.002 106 K CA -0.626 55.589 56.287 -0.121 0.000 0.868 106 K CB 1.616 34.009 32.500 -0.178 0.000 1.093 106 K HN 0.647 nan 8.250 nan 0.000 0.454 107 A N 4.120 126.943 122.820 0.005 0.000 2.301 107 A HA 0.428 4.748 4.320 -0.000 0.000 0.312 107 A C -0.123 177.488 177.584 0.045 0.000 1.182 107 A CA -0.741 51.314 52.037 0.031 0.000 0.826 107 A CB 0.150 19.166 19.000 0.026 0.000 1.134 107 A HN 0.756 nan 8.150 nan 0.000 0.501 108 I N 3.058 123.661 120.570 0.055 0.000 2.416 108 I HA 0.384 4.553 4.170 -0.000 0.000 0.288 108 I C 0.089 176.226 176.117 0.034 0.000 1.051 108 I CA -0.116 61.214 61.300 0.050 0.000 1.375 108 I CB 0.959 38.990 38.000 0.052 0.000 1.407 108 I HN 0.550 nan 8.210 nan 0.000 0.516 109 V N 5.061 124.993 119.914 0.029 0.000 3.130 109 V HA 0.537 4.656 4.120 -0.000 0.000 0.310 109 V C -0.233 175.872 176.094 0.018 0.000 1.158 109 V CA -1.133 61.179 62.300 0.021 0.000 1.029 109 V CB 2.078 33.913 31.823 0.020 0.000 1.057 109 V HN 0.346 nan 8.190 nan 0.000 0.436 110 I N 2.256 122.834 120.570 0.013 0.000 2.648 110 I HA 0.563 4.733 4.170 -0.000 0.000 0.284 110 I C 0.970 177.093 176.117 0.011 0.000 1.153 110 I CA 1.280 62.587 61.300 0.010 0.000 1.426 110 I CB 0.335 38.339 38.000 0.007 0.000 1.381 110 I HN 1.100 nan 8.210 nan 0.000 0.571 111 G N 3.442 112.248 108.800 0.010 0.000 2.733 111 G HA2 0.510 4.470 3.960 -0.000 0.000 0.288 111 G HA3 0.510 4.470 3.960 -0.000 0.000 0.288 111 G C 0.528 175.433 174.900 0.008 0.000 1.373 111 G CA 0.124 45.230 45.100 0.010 0.000 0.895 111 G HN 0.578 nan 8.290 nan 0.000 0.479 112 K N -0.615 119.789 120.400 0.007 0.000 2.097 112 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 112 K C 1.723 178.327 176.600 0.005 0.000 1.049 112 K CA 2.367 58.658 56.287 0.006 0.000 0.933 112 K CB -0.482 32.022 32.500 0.006 0.000 0.717 112 K HN 0.575 nan 8.250 nan 0.000 0.442 113 E N -1.685 118.519 120.200 0.006 0.000 2.498 113 E HA 0.382 4.732 4.350 -0.000 0.000 0.203 113 E C 0.589 177.193 176.600 0.005 0.000 1.013 113 E CA 0.420 56.823 56.400 0.005 0.000 0.927 113 E CB 1.231 30.934 29.700 0.005 0.000 1.012 113 E HN 0.678 nan 8.360 nan 0.000 0.482 114 G N 0.359 109.163 108.800 0.006 0.000 2.361 114 G HA2 0.112 4.071 3.960 -0.000 0.000 0.305 114 G HA3 0.112 4.071 3.960 -0.000 0.000 0.305 114 G C -3.083 171.822 174.900 0.009 0.000 1.367 114 G CA -1.249 43.854 45.100 0.006 0.000 0.951 114 G HN -0.213 nan 8.290 nan 0.000 0.615 115 P HA 0.326 nan 4.420 nan 0.000 0.269 115 P C -0.542 176.769 177.300 0.018 0.000 1.209 115 P CA 0.014 63.122 63.100 0.014 0.000 0.776 115 P CB 0.667 32.375 31.700 0.013 0.000 0.876 116 K N 2.204 122.617 120.400 0.023 0.000 2.350 116 K HA 0.592 4.912 4.320 -0.000 0.000 0.241 116 K C -0.337 176.287 176.600 0.040 0.000 0.994 116 K CA -0.670 55.634 56.287 0.028 0.000 0.839 116 K CB 1.878 34.392 32.500 0.023 0.000 1.244 116 K HN 0.472 nan 8.250 nan 0.000 0.443 117 M N 2.097 121.728 119.600 0.051 0.000 2.085 117 M HA 0.306 4.785 4.480 -0.000 0.000 0.309 117 M C -0.880 175.448 176.300 0.046 0.000 0.947 117 M CA -0.965 54.379 55.300 0.073 0.000 0.918 117 M CB 1.611 34.290 32.600 0.132 0.000 1.504 117 M HN 0.066 nan 8.290 nan 0.000 0.420 118 V N 2.560 122.492 119.914 0.030 0.000 2.409 118 V HA 0.554 4.673 4.120 -0.000 0.000 0.291 118 V C 0.442 176.538 176.094 0.002 0.000 1.020 118 V CA -1.050 61.260 62.300 0.016 0.000 0.848 118 V CB 1.552 33.385 31.823 0.018 0.000 0.990 118 V HN 0.948 nan 8.190 nan 0.000 0.430 119 A N 3.701 126.518 122.820 -0.006 0.000 2.565 119 A HA 0.236 4.556 4.320 -0.000 0.000 0.237 119 A C 1.418 179.003 177.584 0.001 0.000 1.053 119 A CA 0.666 52.694 52.037 -0.015 0.000 0.755 119 A CB 0.483 19.476 19.000 -0.011 0.000 0.980 119 A HN 1.128 nan 8.150 nan 0.000 0.506 120 V N 2.130 122.046 119.914 0.004 0.000 2.568 120 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 120 V C 2.088 178.196 176.094 0.023 0.000 1.072 120 V CA 2.866 65.177 62.300 0.019 0.000 1.084 120 V CB -0.772 31.068 31.823 0.029 0.000 0.676 120 V HN 1.007 nan 8.190 nan 0.000 0.469 121 E N 0.211 120.422 120.200 0.019 0.000 2.153 121 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 121 E C 2.112 178.723 176.600 0.020 0.000 0.988 121 E CA 1.556 57.968 56.400 0.020 0.000 0.811 121 E CB -0.225 29.483 29.700 0.014 0.000 0.746 121 E HN 0.729 nan 8.360 nan 0.000 0.466 122 E N 0.026 120.235 120.200 0.016 0.000 2.274 122 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 122 E C 1.374 177.985 176.600 0.018 0.000 0.996 122 E CA 0.390 56.800 56.400 0.016 0.000 0.840 122 E CB 0.004 29.712 29.700 0.013 0.000 0.772 122 E HN 0.282 nan 8.360 nan 0.000 0.491 123 L N 0.421 121.657 121.223 0.021 0.000 2.599 123 L HA 0.058 4.398 4.340 -0.000 0.000 0.230 123 L C 0.644 177.531 176.870 0.028 0.000 1.141 123 L CA 0.308 55.161 54.840 0.023 0.000 0.877 123 L CB 0.178 42.251 42.059 0.023 0.000 1.009 123 L HN 0.061 nan 8.230 nan 0.000 0.447 124 L N 0.873 122.114 121.223 0.031 0.000 2.529 124 L HA 0.353 4.692 4.340 -0.000 0.000 0.246 124 L C -2.352 174.539 176.870 0.036 0.000 1.394 124 L CA -1.656 53.207 54.840 0.038 0.000 0.906 124 L CB 0.860 42.949 42.059 0.050 0.000 1.170 124 L HN -0.140 nan 8.230 nan 0.000 0.501 125 P HA 0.026 nan 4.420 nan 0.000 0.267 125 P C 0.387 177.707 177.300 0.034 0.000 1.200 125 P CA 0.443 63.560 63.100 0.028 0.000 0.772 125 P CB 0.592 32.306 31.700 0.023 0.000 0.855 126 S N -0.574 115.146 115.700 0.033 0.000 3.524 126 S HA -0.216 4.254 4.470 -0.000 0.000 0.377 126 S C 0.499 175.134 174.600 0.059 0.000 0.949 126 S CA 0.125 58.349 58.200 0.041 0.000 1.264 126 S CB -1.840 61.383 63.200 0.039 0.000 0.918 126 S HN 0.527 nan 8.310 nan 0.000 0.517 127 I N 1.393 121.995 120.570 0.054 0.000 2.836 127 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 127 I C 0.461 176.639 176.117 0.103 0.000 1.174 127 I CA -0.307 61.035 61.300 0.071 0.000 1.405 127 I CB 0.502 38.526 38.000 0.040 0.000 1.385 127 I HN 0.445 nan 8.210 nan 0.000 0.594 128 Y N 7.226 127.549 120.300 0.039 0.000 2.383 128 Y HA 0.556 5.106 4.550 -0.000 0.000 0.344 128 Y C -0.204 175.745 175.900 0.080 0.000 0.986 128 Y CA -0.978 57.153 58.100 0.052 0.000 1.175 128 Y CB 0.738 39.220 38.460 0.037 0.000 1.152 128 Y HN 0.528 nan 8.280 nan 0.000 0.511 129 A N 7.407 129.867 122.820 -0.601 0.000 2.280 129 A HA 0.244 4.564 4.320 -0.000 0.000 0.320 129 A C -1.244 175.988 177.584 -0.586 0.000 1.366 129 A CA -0.570 51.219 52.037 -0.414 0.000 0.938 129 A CB -0.292 18.588 19.000 -0.200 0.000 1.157 129 A HN 0.842 nan 8.150 nan 0.000 0.536 130 W N 3.187 124.153 121.300 -0.557 0.000 2.251 130 W HA 0.261 4.921 4.660 0.000 0.000 0.327 130 W C -0.333 176.109 176.519 -0.128 0.000 1.361 130 W CA -0.146 57.050 57.345 -0.249 0.000 1.234 130 W CB 0.581 30.055 29.460 0.023 0.000 1.212 130 W HN 0.654 nan 8.180 nan 0.000 0.557 131 D N 5.400 125.759 120.400 -0.068 0.000 2.422 131 D HA 0.052 4.691 4.640 -0.000 0.000 0.227 131 D C 0.825 176.737 176.300 -0.647 0.000 1.190 131 D CA 0.109 53.977 54.000 -0.220 0.000 0.905 131 D CB 0.569 41.385 40.800 0.027 0.000 1.034 131 D HN 0.481 nan 8.370 nan 0.000 0.507 132 K N 1.931 121.814 120.400 -0.862 0.000 2.442 132 K HA -0.092 4.228 4.320 -0.000 0.000 0.198 132 K C 0.605 176.718 176.600 -0.812 0.000 1.044 132 K CA 0.529 56.074 56.287 -1.236 0.000 0.948 132 K CB 0.399 32.400 32.500 -0.832 0.000 0.762 132 K HN 0.379 nan 8.250 nan 0.000 0.472 133 D N -0.411 119.586 120.400 -0.671 0.000 2.312 133 D HA -0.071 4.569 4.640 -0.000 0.000 0.211 133 D C -0.260 175.430 176.300 -1.017 0.000 0.964 133 D CA 1.098 54.604 54.000 -0.824 0.000 0.877 133 D CB 0.141 40.361 40.800 -0.967 0.000 0.924 133 D HN 0.113 nan 8.370 nan 0.000 0.515 134 Y N -0.061 120.134 120.300 -0.176 0.000 2.499 134 Y HA 0.259 4.809 4.550 -0.000 0.000 0.347 134 Y C 0.169 176.146 175.900 0.129 0.000 0.987 134 Y CA -1.365 56.725 58.100 -0.016 0.000 1.044 134 Y CB 1.270 39.744 38.460 0.024 0.000 1.245 134 Y HN -0.325 nan 8.280 nan 0.000 0.461 135 D N 3.121 123.714 120.400 0.322 0.000 2.934 135 D HA 0.133 4.773 4.640 -0.000 0.000 0.237 135 D C -0.035 176.450 176.300 0.307 0.000 1.158 135 D CA 0.130 54.328 54.000 0.329 0.000 0.971 135 D CB -0.228 40.697 40.800 0.207 0.000 1.123 135 D HN 0.622 nan 8.370 nan 0.000 0.467 136 R N -1.311 119.437 120.500 0.413 0.000 2.710 136 R HA 0.577 4.917 4.340 -0.000 0.000 0.270 136 R C -0.941 175.584 176.300 0.374 0.000 1.021 136 R CA -0.772 55.502 56.100 0.291 0.000 0.889 136 R CB 0.990 31.406 30.300 0.192 0.000 1.243 136 R HN -0.150 nan 8.270 nan 0.000 0.464 137 I N 0.000 120.692 120.570 0.204 0.000 2.984 137 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 137 I CA 0.000 61.416 61.300 0.193 0.000 1.566 137 I CB 0.000 37.964 38.000 -0.059 0.000 1.214 137 I HN 0.000 nan 8.210 nan 0.000 0.494