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 3qdf_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMRLGRIASP DGVAFASIEG ELDNPGAMTA REIAEHPFGT PNFTGRSWPL DATA SEQUENCE ADVRLLAPIL ASKVVCVGKN YTXXXXXXXX XXXXXPADPV IFLKPNTAIV DATA SEQUENCE GPNVPIRLPA NASPVHFEGE LAIVIGRPCK DVSAAQAVDN ILGYTIGNDV DATA SEQUENCE SARDQQKSDG QWTRAKGHDT FCPVGPWIVT DVDPADLELR TEVNGAVKQH DATA SEQUENCE ARTSLMIHDV GAIVEWISAV MTLLPGDLIL TGTPAGVGPI EDGDTVSITI DATA SEQUENCE EGIGTLTNPV VRKGK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.626 174.600 0.043 0.000 1.055 0 S CA 0.000 58.229 58.200 0.049 0.000 1.107 0 S CB 0.000 63.222 63.200 0.037 0.000 0.593 1 M N 0.944 120.575 119.600 0.051 0.000 2.664 1 M HA 0.690 5.170 4.480 0.000 0.000 0.279 1 M C -1.554 174.762 176.300 0.025 0.000 1.275 1 M CA -0.886 54.436 55.300 0.037 0.000 0.829 1 M CB 1.653 34.297 32.600 0.074 0.000 1.727 1 M HN 0.130 nan 8.290 nan 0.000 0.459 2 R N 1.737 122.211 120.500 -0.043 0.000 2.239 2 R HA 0.557 4.897 4.340 0.000 0.000 0.332 2 R C -1.387 174.935 176.300 0.036 0.000 0.988 2 R CA -0.741 55.309 56.100 -0.085 0.000 0.859 2 R CB 1.304 31.297 30.300 -0.513 0.000 1.148 2 R HN 0.643 nan 8.270 nan 0.000 0.482 3 L N 2.608 123.929 121.223 0.163 0.000 2.265 3 L HA 0.541 4.881 4.340 0.000 0.000 0.288 3 L C -0.015 177.054 176.870 0.332 0.000 1.058 3 L CA 0.343 55.320 54.840 0.228 0.000 0.809 3 L CB 1.292 43.476 42.059 0.207 0.000 1.179 3 L HN 0.701 nan 8.230 nan 0.000 0.429 4 G N 4.685 113.684 108.800 0.332 0.000 3.015 4 G HA2 0.673 4.633 3.960 0.000 0.000 0.281 4 G HA3 0.673 4.633 3.960 0.000 0.000 0.281 4 G C -1.293 173.737 174.900 0.217 0.000 1.386 4 G CA -0.918 44.375 45.100 0.320 0.000 0.959 4 G HN 0.536 nan 8.290 nan 0.000 0.522 5 R N -0.730 119.816 120.500 0.076 0.000 2.670 5 R HA 0.636 4.976 4.340 0.000 0.000 0.289 5 R C -0.675 175.605 176.300 -0.033 0.000 0.965 5 R CA -0.632 55.406 56.100 -0.103 0.000 0.899 5 R CB 2.254 32.384 30.300 -0.283 0.000 1.173 5 R HN 0.649 nan 8.270 nan 0.000 0.456 6 I N -1.566 118.971 120.570 -0.055 0.000 2.769 6 I HA 0.768 4.938 4.170 0.000 0.000 0.298 6 I C -0.972 175.083 176.117 -0.104 0.000 1.128 6 I CA -1.124 60.148 61.300 -0.048 0.000 1.031 6 I CB 2.516 40.511 38.000 -0.008 0.000 1.235 6 I HN 0.586 nan 8.210 nan 0.000 0.423 7 A N 3.889 126.636 122.820 -0.122 0.000 2.256 7 A HA 0.752 5.072 4.320 0.000 0.000 0.317 7 A C 0.038 177.472 177.584 -0.251 0.000 1.318 7 A CA -0.209 51.735 52.037 -0.155 0.000 0.894 7 A CB 0.392 19.324 19.000 -0.114 0.000 1.165 7 A HN 0.945 nan 8.150 nan 0.000 0.525 8 S N 2.579 118.058 115.700 -0.369 0.000 2.776 8 S HA 0.723 5.193 4.470 0.000 0.000 0.306 8 S C -2.026 172.291 174.600 -0.471 0.000 1.114 8 S CA -1.215 56.574 58.200 -0.683 0.000 0.973 8 S CB 0.704 63.074 63.200 -1.383 0.000 1.250 8 S HN 0.243 nan 8.310 nan 0.000 0.549 9 P HA -0.093 nan 4.420 nan 0.000 0.215 9 P C 0.752 178.002 177.300 -0.084 0.000 1.157 9 P CA 1.540 64.528 63.100 -0.187 0.000 0.868 9 P CB -0.215 31.454 31.700 -0.051 0.000 0.788 10 D N -1.112 119.270 120.400 -0.030 0.000 2.323 10 D HA 0.133 4.773 4.640 0.000 0.000 0.239 10 D C 0.942 177.245 176.300 0.005 0.000 1.129 10 D CA 0.555 54.591 54.000 0.059 0.000 0.865 10 D CB -0.351 40.570 40.800 0.202 0.000 0.913 10 D HN 0.188 nan 8.370 nan 0.000 0.517 11 G N -0.659 108.096 108.800 -0.075 0.000 2.416 11 G HA2 -0.154 3.806 3.960 0.000 0.000 0.203 11 G HA3 -0.154 3.806 3.960 0.000 0.000 0.203 11 G C -1.067 173.779 174.900 -0.091 0.000 1.227 11 G CA -0.296 44.763 45.100 -0.067 0.000 1.041 11 G HN 0.261 nan 8.290 nan 0.000 0.546 12 V N 1.273 121.148 119.914 -0.066 0.000 2.407 12 V HA 0.747 4.867 4.120 0.000 0.000 0.278 12 V C 0.812 176.867 176.094 -0.065 0.000 1.037 12 V CA 0.627 62.878 62.300 -0.083 0.000 0.900 12 V CB 0.503 32.275 31.823 -0.085 0.000 0.983 12 V HN 2.141 nan 8.190 nan 0.000 0.459 13 A N 4.246 127.023 122.820 -0.072 0.000 2.606 13 A HA 0.840 5.160 4.320 0.000 0.000 0.293 13 A C -1.056 176.490 177.584 -0.063 0.000 1.082 13 A CA -0.601 51.424 52.037 -0.020 0.000 0.685 13 A CB 1.003 20.058 19.000 0.092 0.000 1.284 13 A HN 0.496 nan 8.150 nan 0.000 0.408 14 F N 0.570 120.529 119.950 0.016 0.000 2.496 14 F HA 0.494 5.021 4.527 -0.000 0.000 0.344 14 F C 1.036 176.880 175.800 0.074 0.000 1.155 14 F CA 1.513 59.526 58.000 0.022 0.000 1.302 14 F CB 1.158 40.127 39.000 -0.053 0.000 1.159 14 F HN 0.836 nan 8.300 nan 0.000 0.595 15 A N 1.342 124.351 122.820 0.316 0.000 2.574 15 A HA 0.535 4.855 4.320 0.000 0.000 0.297 15 A C -0.978 176.752 177.584 0.243 0.000 1.062 15 A CA -0.689 51.508 52.037 0.266 0.000 0.686 15 A CB 1.410 20.549 19.000 0.232 0.000 1.285 15 A HN 0.537 nan 8.150 nan 0.000 0.403 16 S N 1.792 117.643 115.700 0.253 0.000 2.465 16 S HA 0.492 4.962 4.470 0.000 0.000 0.279 16 S C -0.164 174.467 174.600 0.052 0.000 1.201 16 S CA -0.479 57.823 58.200 0.170 0.000 1.053 16 S CB -0.406 62.935 63.200 0.234 0.000 0.953 16 S HN 0.435 nan 8.310 nan 0.000 0.488 17 I N 5.242 125.787 120.570 -0.042 0.000 2.291 17 I HA 0.361 4.531 4.170 0.000 0.000 0.290 17 I C 0.499 176.470 176.117 -0.244 0.000 1.050 17 I CA -0.145 61.061 61.300 -0.157 0.000 1.245 17 I CB 0.423 38.240 38.000 -0.306 0.000 1.405 17 I HN 0.683 nan 8.210 nan 0.000 0.478 18 E N 3.668 123.773 120.200 -0.159 0.000 2.202 18 E HA 0.785 5.135 4.350 0.000 0.000 0.272 18 E C 0.127 176.649 176.600 -0.130 0.000 0.951 18 E CA -0.708 55.606 56.400 -0.144 0.000 0.813 18 E CB 2.424 32.058 29.700 -0.111 0.000 1.151 18 E HN 0.803 nan 8.360 nan 0.000 0.398 19 G N 1.445 110.177 108.800 -0.112 0.000 2.355 19 G HA2 -0.133 3.827 3.960 0.000 0.000 0.619 19 G HA3 -0.133 3.827 3.960 0.000 0.000 0.619 19 G C -1.118 173.743 174.900 -0.064 0.000 1.337 19 G CA -1.057 43.998 45.100 -0.075 0.000 0.993 19 G HN 0.492 nan 8.290 nan 0.000 0.599 20 E N -0.227 119.955 120.200 -0.029 0.000 2.417 20 E HA 0.148 4.498 4.350 0.000 0.000 0.261 20 E C 1.466 178.074 176.600 0.014 0.000 1.000 20 E CA -0.482 55.915 56.400 -0.006 0.000 0.919 20 E CB 1.034 30.737 29.700 0.005 0.000 0.955 20 E HN 0.465 nan 8.360 nan 0.000 0.455 21 L N 4.597 125.841 121.223 0.035 0.000 2.129 21 L HA -0.217 4.123 4.340 0.000 0.000 0.212 21 L C 1.512 178.449 176.870 0.111 0.000 1.087 21 L CA 2.110 57.010 54.840 0.100 0.000 0.757 21 L CB -0.308 41.825 42.059 0.124 0.000 0.896 21 L HN 0.602 nan 8.230 nan 0.000 0.434 22 D N -2.526 117.917 120.400 0.071 0.000 2.336 22 D HA -0.054 4.586 4.640 0.000 0.000 0.229 22 D C 0.469 176.802 176.300 0.055 0.000 1.061 22 D CA 0.137 54.173 54.000 0.062 0.000 0.875 22 D CB -0.598 40.228 40.800 0.043 0.000 0.904 22 D HN 0.269 nan 8.370 nan 0.000 0.525 23 N N 0.257 118.992 118.700 0.059 0.000 2.765 23 N HA 0.216 4.956 4.740 0.000 0.000 0.277 23 N C -2.147 173.404 175.510 0.069 0.000 1.750 23 N CA -1.784 51.297 53.050 0.052 0.000 0.827 23 N CB 1.280 39.787 38.487 0.033 0.000 1.200 23 N HN -0.176 nan 8.380 nan 0.000 0.494 24 P HA -0.014 nan 4.420 nan 0.000 0.218 24 P C 1.410 178.776 177.300 0.110 0.000 1.148 24 P CA 0.913 64.105 63.100 0.153 0.000 0.822 24 P CB 0.187 32.014 31.700 0.211 0.000 0.784 25 G N 0.626 109.474 108.800 0.080 0.000 2.446 25 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 25 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 25 G C 1.495 176.428 174.900 0.056 0.000 1.168 25 G CA 0.909 46.047 45.100 0.063 0.000 0.771 25 G HN 0.400 nan 8.290 nan 0.000 0.551 26 A N -0.259 122.587 122.820 0.043 0.000 2.259 26 A HA 0.553 4.873 4.320 0.000 0.000 0.208 26 A C 1.207 178.804 177.584 0.022 0.000 1.201 26 A CA -0.153 51.903 52.037 0.031 0.000 0.824 26 A CB -0.274 18.738 19.000 0.021 0.000 0.838 26 A HN 0.391 nan 8.150 nan 0.000 0.485 27 M N 0.451 120.067 119.600 0.027 0.000 2.240 27 M HA 0.136 4.616 4.480 0.000 0.000 0.333 27 M C -0.235 176.073 176.300 0.014 0.000 1.110 27 M CA 0.583 55.882 55.300 -0.002 0.000 1.173 27 M CB 0.750 33.337 32.600 -0.021 0.000 1.458 27 M HN 0.130 nan 8.290 nan 0.000 0.458 28 T N 2.044 116.591 114.554 -0.011 0.000 2.771 28 T HA 0.519 4.869 4.350 0.000 0.000 0.281 28 T C -0.323 174.393 174.700 0.026 0.000 0.982 28 T CA -0.746 61.359 62.100 0.009 0.000 0.978 28 T CB 1.091 69.939 68.868 -0.033 0.000 0.930 28 T HN 0.685 nan 8.240 nan 0.000 0.447 29 A N 3.818 126.703 122.820 0.109 0.000 2.391 29 A HA 0.466 4.786 4.320 0.000 0.000 0.316 29 A C 0.445 178.129 177.584 0.167 0.000 1.381 29 A CA -0.546 51.588 52.037 0.162 0.000 0.998 29 A CB -0.132 19.020 19.000 0.254 0.000 1.147 29 A HN 0.794 nan 8.150 nan 0.000 0.545 30 R N 2.960 123.515 120.500 0.093 0.000 2.205 30 R HA 0.176 4.516 4.340 0.000 0.000 0.342 30 R C -0.017 176.412 176.300 0.215 0.000 1.058 30 R CA -0.228 55.902 56.100 0.049 0.000 0.904 30 R CB 0.244 30.471 30.300 -0.122 0.000 1.089 30 R HN 0.805 nan 8.270 nan 0.000 0.471 31 E N 4.421 124.752 120.200 0.218 0.000 2.480 31 E HA -0.045 4.305 4.350 0.000 0.000 0.258 31 E C -0.521 176.264 176.600 0.308 0.000 0.984 31 E CA 0.081 56.653 56.400 0.287 0.000 0.930 31 E CB 0.564 30.436 29.700 0.286 0.000 0.936 31 E HN 0.549 nan 8.360 nan 0.000 0.466 32 I N 3.939 124.654 120.570 0.241 0.000 2.396 32 I HA 0.121 4.291 4.170 0.000 0.000 0.292 32 I C 0.901 177.030 176.117 0.021 0.000 0.999 32 I CA -0.133 61.209 61.300 0.070 0.000 1.310 32 I CB 1.654 39.653 38.000 -0.001 0.000 1.404 32 I HN 0.692 nan 8.210 nan 0.000 0.496 33 A N 5.564 128.337 122.820 -0.079 0.000 1.884 33 A HA 0.225 4.545 4.320 0.000 0.000 0.212 33 A C 0.639 178.119 177.584 -0.173 0.000 1.265 33 A CA 0.676 52.665 52.037 -0.080 0.000 0.626 33 A CB 0.109 19.067 19.000 -0.070 0.000 0.943 33 A HN 0.728 nan 8.150 nan 0.000 0.466 34 E N -1.462 118.558 120.200 -0.300 0.000 2.392 34 E HA 0.460 4.810 4.350 0.000 0.000 0.269 34 E C -1.176 175.104 176.600 -0.533 0.000 0.924 34 E CA -1.020 55.064 56.400 -0.526 0.000 0.784 34 E CB 0.909 30.119 29.700 -0.818 0.000 1.292 34 E HN 0.424 nan 8.360 nan 0.000 0.447 35 H N -0.914 118.012 119.070 -0.240 0.000 2.748 35 H HA -0.083 4.473 4.556 -0.000 0.000 0.322 35 H C -2.009 173.078 175.328 -0.401 0.000 1.208 35 H CA 0.609 56.497 56.048 -0.268 0.000 1.151 35 H CB -1.385 28.269 29.762 -0.180 0.000 1.505 35 H HN 0.480 nan 8.280 nan 0.000 0.429 36 P HA -0.136 nan 4.420 nan 0.000 0.222 36 P C 1.288 178.214 177.300 -0.623 0.000 1.147 36 P CA 1.188 63.784 63.100 -0.839 0.000 0.790 36 P CB -0.100 30.557 31.700 -1.739 0.000 0.780 37 F N -0.704 119.109 119.950 -0.228 0.000 2.749 37 F HA 0.342 4.869 4.527 -0.000 0.000 0.300 37 F C 2.069 177.815 175.800 -0.089 0.000 1.103 37 F CA -0.167 57.748 58.000 -0.142 0.000 1.342 37 F CB -0.878 38.054 39.000 -0.114 0.000 1.098 37 F HN -0.065 nan 8.300 nan 0.000 0.586 38 G N -0.485 108.336 108.800 0.036 0.000 3.434 38 G HA2 0.259 4.219 3.960 0.000 0.000 0.197 38 G HA3 0.259 4.219 3.960 0.000 0.000 0.197 38 G C -0.527 174.353 174.900 -0.033 0.000 1.559 38 G CA -0.179 44.919 45.100 -0.002 0.000 0.852 38 G HN -0.002 nan 8.290 nan 0.000 0.682 39 T N 3.178 117.692 114.554 -0.065 0.000 2.832 39 T HA 0.518 4.868 4.350 0.000 0.000 0.313 39 T C -2.581 172.068 174.700 -0.084 0.000 1.035 39 T CA -0.746 61.316 62.100 -0.064 0.000 0.950 39 T CB 1.511 70.341 68.868 -0.064 0.000 0.984 39 T HN 0.098 nan 8.240 nan 0.000 0.486 40 P HA 0.224 nan 4.420 nan 0.000 0.271 40 P C -0.425 176.558 177.300 -0.529 0.000 1.216 40 P CA -0.579 62.322 63.100 -0.332 0.000 0.776 40 P CB 0.516 31.964 31.700 -0.421 0.000 0.881 41 N N 1.053 119.446 118.700 -0.512 0.000 2.471 41 N HA 0.630 5.370 4.740 0.000 0.000 0.288 41 N C -1.293 173.795 175.510 -0.703 0.000 1.220 41 N CA -0.689 52.041 53.050 -0.533 0.000 0.893 41 N CB 0.694 39.099 38.487 -0.137 0.000 1.256 41 N HN 0.125 nan 8.380 nan 0.000 0.534 42 F N -1.881 118.065 119.950 -0.005 0.000 2.561 42 F HA 0.414 4.941 4.527 0.000 0.000 0.321 42 F C 1.678 177.470 175.800 -0.015 0.000 1.065 42 F CA -0.885 57.109 58.000 -0.009 0.000 0.934 42 F CB 2.128 41.119 39.000 -0.014 0.000 1.215 42 F HN 0.695 nan 8.300 nan 0.000 0.471 43 T N -2.284 112.371 114.554 0.168 0.000 3.023 43 T HA 0.296 4.646 4.350 0.000 0.000 0.266 43 T C 1.559 176.289 174.700 0.051 0.000 1.093 43 T CA 0.866 63.015 62.100 0.081 0.000 1.129 43 T CB -0.168 68.743 68.868 0.070 0.000 0.899 43 T HN 1.266 nan 8.240 nan 0.000 0.491 44 G N 1.334 110.162 108.800 0.048 0.000 2.238 44 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 44 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 44 G C 0.228 175.055 174.900 -0.122 0.000 0.996 44 G CA -0.290 44.791 45.100 -0.031 0.000 0.632 44 G HN 0.670 nan 8.290 nan 0.000 0.503 45 R N 1.028 121.433 120.500 -0.158 0.000 2.410 45 R HA 0.622 4.962 4.340 0.000 0.000 0.288 45 R C 0.252 176.251 176.300 -0.503 0.000 1.051 45 R CA 0.581 56.437 56.100 -0.406 0.000 1.021 45 R CB 1.361 31.369 30.300 -0.486 0.000 1.032 45 R HN 0.575 nan 8.270 nan 0.000 0.481 46 S N 1.190 116.447 115.700 -0.738 0.000 2.579 46 S HA 0.608 5.078 4.470 0.000 0.000 0.272 46 S C -1.396 172.767 174.600 -0.727 0.000 1.141 46 S CA -1.039 56.830 58.200 -0.552 0.000 0.843 46 S CB 1.789 64.843 63.200 -0.243 0.000 1.122 46 S HN 0.577 nan 8.310 nan 0.000 0.468 47 W N 0.173 121.475 121.300 0.003 0.000 3.033 47 W HA 0.433 5.093 4.660 -0.000 0.000 0.336 47 W C -3.042 173.479 176.519 0.003 0.000 1.173 47 W CA -2.184 55.164 57.345 0.005 0.000 1.185 47 W CB 1.410 30.877 29.460 0.012 0.000 1.425 47 W HN 0.458 nan 8.180 nan 0.000 0.536 48 P HA -0.061 nan 4.420 nan 0.000 0.266 48 P C 0.896 178.293 177.300 0.163 0.000 1.195 48 P CA 0.051 63.237 63.100 0.143 0.000 0.768 48 P CB 0.743 32.507 31.700 0.106 0.000 0.838 49 L N 4.430 125.727 121.223 0.123 0.000 2.127 49 L HA -0.180 4.160 4.340 0.000 0.000 0.211 49 L C 2.109 179.035 176.870 0.092 0.000 1.089 49 L CA 2.128 57.040 54.840 0.120 0.000 0.757 49 L CB -1.365 40.769 42.059 0.124 0.000 0.899 49 L HN 0.431 nan 8.230 nan 0.000 0.434 50 A N -1.093 121.775 122.820 0.080 0.000 2.076 50 A HA -0.222 4.098 4.320 0.000 0.000 0.220 50 A C 1.764 179.373 177.584 0.040 0.000 1.160 50 A CA 1.937 54.008 52.037 0.057 0.000 0.653 50 A CB -0.668 18.363 19.000 0.051 0.000 0.801 50 A HN 0.535 nan 8.150 nan 0.000 0.455 51 D N -1.262 119.169 120.400 0.052 0.000 2.349 51 D HA 0.160 4.800 4.640 0.000 0.000 0.215 51 D C 0.688 176.948 176.300 -0.066 0.000 1.016 51 D CA 0.966 54.979 54.000 0.022 0.000 0.870 51 D CB 0.350 41.204 40.800 0.091 0.000 0.917 51 D HN 0.421 nan 8.370 nan 0.000 0.524 52 V N -2.604 117.273 119.914 -0.061 0.000 3.074 52 V HA 0.595 4.715 4.120 0.000 0.000 0.314 52 V C -0.137 175.916 176.094 -0.069 0.000 1.117 52 V CA -1.236 60.982 62.300 -0.138 0.000 1.014 52 V CB 2.628 34.333 31.823 -0.198 0.000 1.057 52 V HN -0.354 nan 8.190 nan 0.000 0.438 53 R N 1.910 122.357 120.500 -0.087 0.000 2.202 53 R HA 0.487 4.827 4.340 0.000 0.000 0.334 53 R C -0.934 175.351 176.300 -0.026 0.000 1.036 53 R CA -0.808 55.263 56.100 -0.049 0.000 0.878 53 R CB 0.691 30.955 30.300 -0.060 0.000 1.067 53 R HN 0.826 nan 8.270 nan 0.000 0.457 54 L N 6.037 127.266 121.223 0.011 0.000 2.361 54 L HA 0.303 4.643 4.340 0.000 0.000 0.278 54 L C -0.568 176.308 176.870 0.011 0.000 1.113 54 L CA 0.316 55.180 54.840 0.040 0.000 0.849 54 L CB 0.491 42.600 42.059 0.083 0.000 1.155 54 L HN 0.514 nan 8.230 nan 0.000 0.452 55 L N 4.015 125.241 121.223 0.005 0.000 2.347 55 L HA 0.715 5.055 4.340 0.000 0.000 0.268 55 L C 0.501 177.370 176.870 -0.003 0.000 1.019 55 L CA -1.255 53.575 54.840 -0.016 0.000 0.806 55 L CB 0.869 42.900 42.059 -0.047 0.000 1.339 55 L HN 0.691 nan 8.230 nan 0.000 0.463 56 A N 1.164 123.980 122.820 -0.006 0.000 2.540 56 A HA 0.196 4.516 4.320 0.000 0.000 0.239 56 A C -1.684 175.916 177.584 0.026 0.000 1.061 56 A CA -0.688 51.357 52.037 0.013 0.000 0.758 56 A CB -0.416 18.595 19.000 0.019 0.000 0.991 56 A HN 0.576 nan 8.150 nan 0.000 0.502 57 P HA 0.142 nan 4.420 nan 0.000 0.241 57 P C -0.110 177.312 177.300 0.204 0.000 1.191 57 P CA 0.720 63.907 63.100 0.144 0.000 0.771 57 P CB 0.059 31.881 31.700 0.205 0.000 0.929 58 I N -0.979 119.686 120.570 0.159 0.000 2.918 58 I HA 0.234 4.404 4.170 0.000 0.000 0.301 58 I C -1.178 175.026 176.117 0.145 0.000 1.312 58 I CA -1.211 60.231 61.300 0.237 0.000 1.007 58 I CB 2.517 40.678 38.000 0.268 0.000 1.281 58 I HN -0.342 nan 8.210 nan 0.000 0.440 59 L N 6.372 127.705 121.223 0.185 0.000 2.353 59 L HA 0.626 4.966 4.340 0.000 0.000 0.269 59 L C 0.107 177.050 176.870 0.122 0.000 1.085 59 L CA -0.547 54.367 54.840 0.122 0.000 0.938 59 L CB 0.589 42.715 42.059 0.112 0.000 1.312 59 L HN 0.686 nan 8.230 nan 0.000 0.429 60 A N 1.240 124.112 122.820 0.087 0.000 2.388 60 A HA 0.324 4.644 4.320 0.000 0.000 0.257 60 A C 1.274 178.885 177.584 0.045 0.000 1.095 60 A CA 0.101 52.173 52.037 0.058 0.000 0.791 60 A CB 0.803 19.829 19.000 0.044 0.000 1.029 60 A HN 0.749 nan 8.150 nan 0.000 0.489 61 S N 1.400 117.118 115.700 0.029 0.000 2.428 61 S HA 0.013 4.483 4.470 0.000 0.000 0.230 61 S C 0.595 175.207 174.600 0.020 0.000 1.014 61 S CA 1.100 59.314 58.200 0.024 0.000 0.957 61 S CB -0.433 62.776 63.200 0.014 0.000 0.784 61 S HN 0.921 nan 8.310 nan 0.000 0.499 62 K N -0.806 119.603 120.400 0.015 0.000 2.575 62 K HA 0.643 4.963 4.320 0.000 0.000 0.279 62 K C -2.021 174.587 176.600 0.014 0.000 0.969 62 K CA -1.099 55.198 56.287 0.017 0.000 0.868 62 K CB 1.788 34.294 32.500 0.010 0.000 1.457 62 K HN -0.086 nan 8.250 nan 0.000 0.426 63 V N 1.880 121.806 119.914 0.020 0.000 2.350 63 V HA 0.313 4.433 4.120 0.000 0.000 0.285 63 V C -0.630 175.450 176.094 -0.023 0.000 1.014 63 V CA -0.788 61.518 62.300 0.011 0.000 0.831 63 V CB 1.362 33.208 31.823 0.039 0.000 1.000 63 V HN 0.578 nan 8.190 nan 0.000 0.433 64 V N 3.745 123.629 119.914 -0.049 0.000 2.472 64 V HA 0.561 4.681 4.120 0.000 0.000 0.290 64 V C 0.028 176.011 176.094 -0.186 0.000 1.037 64 V CA -0.337 61.904 62.300 -0.098 0.000 0.908 64 V CB 1.570 33.365 31.823 -0.046 0.000 0.985 64 V HN 0.963 nan 8.190 nan 0.000 0.454 65 C N 3.429 122.479 119.300 -0.417 0.000 2.802 65 C HA 0.760 5.220 4.460 0.000 0.000 0.307 65 C C -0.107 174.559 174.990 -0.539 0.000 1.222 65 C CA -0.784 57.872 59.018 -0.603 0.000 1.580 65 C CB 1.815 28.835 27.740 -1.201 0.000 2.119 65 C HN 0.634 nan 8.230 nan 0.000 0.479 66 V N 2.206 122.004 119.914 -0.193 0.000 2.435 66 V HA 0.652 4.772 4.120 0.000 0.000 0.290 66 V C 1.003 177.277 176.094 0.300 0.000 1.030 66 V CA 0.320 62.648 62.300 0.047 0.000 0.881 66 V CB 1.332 33.188 31.823 0.056 0.000 0.983 66 V HN 1.170 nan 8.190 nan 0.000 0.445 67 G N 2.863 111.965 108.800 0.502 0.000 2.597 67 G HA2 0.324 4.284 3.960 0.000 0.000 0.194 67 G HA3 0.324 4.284 3.960 0.000 0.000 0.194 67 G C 0.680 175.765 174.900 0.308 0.000 1.625 67 G CA 0.156 45.593 45.100 0.563 0.000 1.050 67 G HN 1.002 nan 8.290 nan 0.000 0.531 68 K N 0.202 120.758 120.400 0.259 0.000 2.321 68 K HA 0.026 4.346 4.320 0.000 0.000 0.266 68 K C 0.499 177.202 176.600 0.171 0.000 1.215 68 K CA 1.042 57.439 56.287 0.183 0.000 1.225 68 K CB -0.740 31.855 32.500 0.159 0.000 0.827 68 K HN 0.617 nan 8.250 nan 0.000 0.478 69 N N 0.664 119.478 118.700 0.190 0.000 2.240 69 N HA 0.188 4.928 4.740 0.000 0.000 0.240 69 N C -1.662 173.807 175.510 -0.068 0.000 1.277 69 N CA -0.188 52.915 53.050 0.087 0.000 0.873 69 N CB 0.387 38.924 38.487 0.083 0.000 1.222 69 N HN 0.621 nan 8.380 nan 0.000 0.507 70 Y N 0.216 120.523 120.300 0.012 0.000 2.446 70 Y HA 0.598 5.148 4.550 0.000 0.000 0.345 70 Y C 1.259 177.149 175.900 -0.018 0.000 0.984 70 Y CA -0.681 57.416 58.100 -0.005 0.000 1.058 70 Y CB 1.226 39.690 38.460 0.006 0.000 1.220 70 Y HN -0.047 nan 8.280 nan 0.000 0.455 86 A N 1.737 124.569 122.820 0.020 0.000 2.555 86 A HA 0.262 4.582 4.320 0.000 0.000 0.233 86 A C 0.328 177.932 177.584 0.034 0.000 1.060 86 A CA 0.315 52.369 52.037 0.028 0.000 0.759 86 A CB -0.051 18.965 19.000 0.026 0.000 0.995 86 A HN 0.515 nan 8.150 nan 0.000 0.506 87 D N 1.681 122.016 120.400 -0.109 0.000 2.449 87 D HA 0.259 4.899 4.640 0.000 0.000 0.236 87 D C -2.130 173.784 176.300 -0.644 0.000 1.149 87 D CA -0.317 53.407 54.000 -0.460 0.000 0.878 87 D CB 0.070 40.612 40.800 -0.429 0.000 1.198 87 D HN 0.260 nan 8.370 nan 0.000 0.446 88 P HA 0.008 nan 4.420 nan 0.000 0.266 88 P C -0.555 176.444 177.300 -0.502 0.000 1.195 88 P CA -0.135 62.401 63.100 -0.939 0.000 0.768 88 P CB 0.552 31.483 31.700 -1.281 0.000 0.838 89 V N 4.920 124.756 119.914 -0.130 0.000 2.347 89 V HA 0.359 4.479 4.120 0.000 0.000 0.280 89 V C 0.549 176.751 176.094 0.180 0.000 1.021 89 V CA -0.423 61.910 62.300 0.055 0.000 0.847 89 V CB 0.571 32.457 31.823 0.106 0.000 0.990 89 V HN 0.409 nan 8.190 nan 0.000 0.444 90 I N 3.271 123.965 120.570 0.206 0.000 2.750 90 I HA 0.967 5.137 4.170 0.000 0.000 0.308 90 I C -0.648 175.643 176.117 0.291 0.000 1.016 90 I CA -0.610 60.808 61.300 0.198 0.000 1.098 90 I CB 2.093 40.203 38.000 0.182 0.000 1.279 90 I HN 0.560 nan 8.210 nan 0.000 0.454 91 F N 2.086 122.124 119.950 0.146 0.000 2.745 91 F HA 0.805 5.332 4.527 -0.000 0.000 0.316 91 F C -2.065 173.811 175.800 0.127 0.000 1.155 91 F CA -1.238 56.840 58.000 0.131 0.000 0.937 91 F CB 1.121 40.250 39.000 0.215 0.000 1.361 91 F HN 0.371 nan 8.300 nan 0.000 0.472 92 L N 1.607 123.014 121.223 0.308 0.000 2.354 92 L HA 0.620 4.960 4.340 0.000 0.000 0.269 92 L C -0.819 176.214 176.870 0.273 0.000 1.005 92 L CA -0.898 54.040 54.840 0.163 0.000 0.819 92 L CB 2.355 44.479 42.059 0.110 0.000 1.311 92 L HN 0.629 nan 8.230 nan 0.000 0.423 93 K N 3.007 123.514 120.400 0.177 0.000 2.207 93 K HA 0.494 4.814 4.320 0.000 0.000 0.255 93 K C -2.505 174.159 176.600 0.107 0.000 0.941 93 K CA -1.648 54.748 56.287 0.182 0.000 0.825 93 K CB 1.818 34.439 32.500 0.202 0.000 1.119 93 K HN 0.266 nan 8.250 nan 0.000 0.430 94 P HA 0.010 nan 4.420 nan 0.000 0.275 94 P C -0.415 176.918 177.300 0.055 0.000 1.228 94 P CA -0.287 62.845 63.100 0.054 0.000 0.786 94 P CB 0.691 32.409 31.700 0.031 0.000 0.927 95 N N 0.906 119.632 118.700 0.045 0.000 2.443 95 N HA -0.142 4.598 4.740 0.000 0.000 0.184 95 N C 1.018 176.555 175.510 0.044 0.000 1.037 95 N CA 1.703 54.781 53.050 0.046 0.000 0.896 95 N CB -1.760 36.752 38.487 0.041 0.000 0.959 95 N HN 0.417 nan 8.380 nan 0.000 0.442 96 T N -4.031 110.544 114.554 0.035 0.000 3.051 96 T HA 0.183 4.533 4.350 0.000 0.000 0.269 96 T C 1.692 176.417 174.700 0.041 0.000 1.127 96 T CA 0.708 62.825 62.100 0.029 0.000 1.107 96 T CB -0.382 68.493 68.868 0.012 0.000 0.898 96 T HN 0.363 nan 8.240 nan 0.000 0.517 97 A N 0.841 123.699 122.820 0.063 0.000 2.169 97 A HA 0.417 4.737 4.320 0.000 0.000 0.212 97 A C 1.018 178.670 177.584 0.115 0.000 1.153 97 A CA -0.216 51.882 52.037 0.102 0.000 0.756 97 A CB -0.433 18.654 19.000 0.146 0.000 0.813 97 A HN 0.618 nan 8.150 nan 0.000 0.471 98 I N 1.497 122.118 120.570 0.085 0.000 2.556 98 I HA 0.246 4.416 4.170 0.000 0.000 0.284 98 I C 0.051 176.207 176.117 0.065 0.000 1.114 98 I CA -0.207 61.139 61.300 0.077 0.000 1.418 98 I CB 1.168 39.205 38.000 0.062 0.000 1.394 98 I HN 0.175 nan 8.210 nan 0.000 0.552 99 V N 2.934 122.885 119.914 0.062 0.000 3.102 99 V HA 0.898 5.019 4.120 0.000 0.000 0.312 99 V C 0.171 176.280 176.094 0.026 0.000 1.135 99 V CA -0.675 61.651 62.300 0.042 0.000 1.022 99 V CB 1.221 33.072 31.823 0.047 0.000 1.056 99 V HN 0.755 nan 8.190 nan 0.000 0.436 100 G N 0.405 109.211 108.800 0.010 0.000 2.525 100 G HA2 0.650 4.610 3.960 0.000 0.000 0.287 100 G HA3 0.650 4.610 3.960 0.000 0.000 0.287 100 G C -2.842 172.046 174.900 -0.021 0.000 1.350 100 G CA -1.743 43.353 45.100 -0.006 0.000 1.039 100 G HN 0.706 nan 8.290 nan 0.000 0.513 101 P HA 0.096 nan 4.420 nan 0.000 0.266 101 P C -0.053 177.222 177.300 -0.042 0.000 1.195 101 P CA 0.472 63.533 63.100 -0.064 0.000 0.768 101 P CB 0.286 31.927 31.700 -0.098 0.000 0.838 102 N N -1.576 117.099 118.700 -0.042 0.000 2.909 102 N HA -0.147 4.593 4.740 0.000 0.000 0.242 102 N C -0.603 174.896 175.510 -0.018 0.000 0.975 102 N CA 0.378 53.409 53.050 -0.031 0.000 0.921 102 N CB -1.732 36.738 38.487 -0.028 0.000 1.112 102 N HN 0.134 nan 8.380 nan 0.000 0.581 103 V N 1.178 121.086 119.914 -0.011 0.000 2.546 103 V HA 0.355 4.475 4.120 0.000 0.000 0.284 103 V C -1.855 174.246 176.094 0.010 0.000 1.050 103 V CA -1.349 60.952 62.300 0.002 0.000 0.981 103 V CB 1.222 33.050 31.823 0.009 0.000 0.990 103 V HN -0.125 nan 8.190 nan 0.000 0.474 104 P HA 0.191 nan 4.420 nan 0.000 0.268 104 P C -0.386 176.943 177.300 0.048 0.000 1.204 104 P CA 0.042 63.156 63.100 0.023 0.000 0.768 104 P CB 0.378 32.092 31.700 0.022 0.000 0.842 105 I N 4.009 124.610 120.570 0.051 0.000 2.416 105 I HA 0.181 4.351 4.170 0.000 0.000 0.288 105 I C 1.003 177.186 176.117 0.110 0.000 1.051 105 I CA -0.034 61.322 61.300 0.094 0.000 1.375 105 I CB 0.363 38.385 38.000 0.036 0.000 1.407 105 I HN 0.103 nan 8.210 nan 0.000 0.516 106 R N 7.260 127.862 120.500 0.171 0.000 2.246 106 R HA 0.509 4.849 4.340 0.000 0.000 0.332 106 R C -1.079 175.342 176.300 0.202 0.000 0.974 106 R CA -0.752 55.429 56.100 0.134 0.000 0.837 106 R CB 1.032 31.384 30.300 0.087 0.000 1.145 106 R HN 0.535 nan 8.270 nan 0.000 0.467 107 L N 4.788 126.101 121.223 0.150 0.000 2.367 107 L HA 0.311 4.651 4.340 0.000 0.000 0.275 107 L C -2.024 174.876 176.870 0.049 0.000 1.129 107 L CA -2.215 52.714 54.840 0.149 0.000 0.839 107 L CB 0.391 42.499 42.059 0.081 0.000 1.133 107 L HN 0.196 nan 8.230 nan 0.000 0.453 108 P HA -0.023 nan 4.420 nan 0.000 0.266 108 P C 0.353 177.638 177.300 -0.024 0.000 1.195 108 P CA 0.085 63.143 63.100 -0.070 0.000 0.768 108 P CB 0.953 32.540 31.700 -0.189 0.000 0.838 109 A N 4.204 127.018 122.820 -0.010 0.000 1.927 109 A HA -0.258 4.062 4.320 0.000 0.000 0.220 109 A C 1.710 179.292 177.584 -0.003 0.000 1.185 109 A CA 2.332 54.368 52.037 -0.002 0.000 0.639 109 A CB -1.284 17.717 19.000 0.001 0.000 0.820 109 A HN 0.717 nan 8.150 nan 0.000 0.451 110 N N 0.115 118.810 118.700 -0.008 0.000 2.461 110 N HA 0.263 5.003 4.740 0.000 0.000 0.188 110 N C 0.227 175.733 175.510 -0.005 0.000 1.134 110 N CA 0.787 53.835 53.050 -0.003 0.000 0.878 110 N CB -0.406 38.083 38.487 0.003 0.000 0.972 110 N HN 0.395 nan 8.380 nan 0.000 0.456 111 A N -0.252 122.559 122.820 -0.014 0.000 2.260 111 A HA 0.638 4.958 4.320 0.000 0.000 0.308 111 A C -0.420 177.164 177.584 0.001 0.000 1.254 111 A CA -0.537 51.495 52.037 -0.009 0.000 0.874 111 A CB 0.494 19.476 19.000 -0.029 0.000 1.153 111 A HN 0.244 nan 8.150 nan 0.000 0.527 112 S N 3.067 118.765 115.700 -0.003 0.000 2.548 112 S HA 0.673 5.143 4.470 0.000 0.000 0.278 112 S C -3.271 171.317 174.600 -0.021 0.000 1.150 112 S CA -0.920 57.278 58.200 -0.004 0.000 0.907 112 S CB 1.695 64.896 63.200 0.002 0.000 1.108 112 S HN 0.565 nan 8.310 nan 0.000 0.459 113 P HA 0.345 nan 4.420 nan 0.000 0.280 113 P C -0.900 176.383 177.300 -0.028 0.000 1.244 113 P CA -0.425 62.677 63.100 0.003 0.000 0.784 113 P CB 0.903 32.637 31.700 0.057 0.000 0.913 114 V N 4.572 124.497 119.914 0.019 0.000 2.432 114 V HA 0.222 4.342 4.120 0.000 0.000 0.275 114 V C 0.594 176.723 176.094 0.058 0.000 1.043 114 V CA -0.387 61.898 62.300 -0.026 0.000 0.925 114 V CB -0.089 31.695 31.823 -0.065 0.000 0.985 114 V HN 0.573 nan 8.190 nan 0.000 0.466 115 H N 4.045 122.972 119.070 -0.238 0.000 2.499 115 H HA 0.465 5.021 4.556 0.000 0.000 0.340 115 H C -0.315 174.827 175.328 -0.310 0.000 1.148 115 H CA -0.783 55.063 56.048 -0.337 0.000 1.215 115 H CB 1.842 31.360 29.762 -0.407 0.000 1.529 115 H HN 0.667 nan 8.280 nan 0.000 0.510 116 F N 0.049 119.950 119.950 -0.081 0.000 2.406 116 F HA 0.397 4.924 4.527 0.000 0.000 0.327 116 F C -0.288 175.470 175.800 -0.069 0.000 1.153 116 F CA -0.762 57.175 58.000 -0.105 0.000 1.218 116 F CB 0.618 39.550 39.000 -0.114 0.000 1.215 116 F HN 0.420 nan 8.300 nan 0.000 0.570 117 E N 0.945 121.234 120.200 0.149 0.000 2.361 117 E HA 0.303 4.653 4.350 0.000 0.000 0.270 117 E C -0.628 176.064 176.600 0.152 0.000 0.911 117 E CA -0.698 55.763 56.400 0.102 0.000 0.818 117 E CB 1.733 31.440 29.700 0.012 0.000 1.332 117 E HN 1.066 nan 8.360 nan 0.000 0.402 118 G N 2.966 111.873 108.800 0.178 0.000 2.380 118 G HA2 0.310 4.270 3.960 0.000 0.000 0.262 118 G HA3 0.310 4.270 3.960 0.000 0.000 0.262 118 G C -0.240 174.693 174.900 0.055 0.000 1.243 118 G CA -0.015 45.136 45.100 0.084 0.000 0.865 118 G HN 0.416 nan 8.290 nan 0.000 0.513 119 E N 1.106 121.347 120.200 0.068 0.000 2.343 119 E HA 0.194 4.544 4.350 0.000 0.000 0.278 119 E C -1.174 175.489 176.600 0.105 0.000 0.910 119 E CA -1.058 55.401 56.400 0.098 0.000 0.757 119 E CB 2.597 32.367 29.700 0.116 0.000 1.218 119 E HN 0.385 nan 8.360 nan 0.000 0.435 120 L N 2.021 123.326 121.223 0.136 0.000 2.455 120 L HA 0.354 4.695 4.340 0.000 0.000 0.272 120 L C -0.741 176.223 176.870 0.156 0.000 1.174 120 L CA 0.420 55.345 54.840 0.142 0.000 0.869 120 L CB 0.408 42.549 42.059 0.137 0.000 1.130 120 L HN 0.666 nan 8.230 nan 0.000 0.474 121 A N 6.511 129.433 122.820 0.171 0.000 2.330 121 A HA 0.708 5.028 4.320 0.000 0.000 0.327 121 A C -0.551 177.155 177.584 0.203 0.000 1.155 121 A CA -0.663 51.466 52.037 0.153 0.000 0.803 121 A CB 0.553 19.617 19.000 0.107 0.000 1.208 121 A HN 0.721 nan 8.150 nan 0.000 0.477 122 I N 2.154 122.810 120.570 0.144 0.000 2.353 122 I HA 0.357 4.527 4.170 0.000 0.000 0.293 122 I C -0.573 175.519 176.117 -0.043 0.000 0.992 122 I CA -0.642 60.684 61.300 0.043 0.000 1.268 122 I CB 1.726 39.767 38.000 0.067 0.000 1.387 122 I HN 0.283 nan 8.210 nan 0.000 0.478 123 V N 6.826 126.657 119.914 -0.138 0.000 2.384 123 V HA 0.341 4.461 4.120 0.000 0.000 0.287 123 V C 0.266 176.263 176.094 -0.161 0.000 1.020 123 V CA -0.730 61.507 62.300 -0.105 0.000 0.850 123 V CB 1.545 33.342 31.823 -0.044 0.000 0.987 123 V HN 0.404 nan 8.190 nan 0.000 0.436 124 I N 3.936 124.413 120.570 -0.156 0.000 2.529 124 I HA 0.249 4.419 4.170 0.000 0.000 0.284 124 I C 1.402 177.354 176.117 -0.274 0.000 1.082 124 I CA 0.492 61.688 61.300 -0.175 0.000 1.406 124 I CB 1.106 39.021 38.000 -0.141 0.000 1.405 124 I HN 0.760 nan 8.210 nan 0.000 0.548 125 G N 6.742 115.407 108.800 -0.225 0.000 2.939 125 G HA2 0.140 4.100 3.960 0.000 0.000 0.216 125 G HA3 0.140 4.100 3.960 0.000 0.000 0.216 125 G C 0.496 175.268 174.900 -0.213 0.000 1.125 125 G CA -0.163 44.788 45.100 -0.248 0.000 0.766 125 G HN 0.654 nan 8.290 nan 0.000 0.541 126 R N -1.007 119.393 120.500 -0.165 0.000 2.716 126 R HA 0.470 4.810 4.340 0.000 0.000 0.271 126 R C -3.504 172.741 176.300 -0.092 0.000 1.028 126 R CA -1.790 54.247 56.100 -0.105 0.000 0.883 126 R CB 0.540 30.811 30.300 -0.048 0.000 1.250 126 R HN -0.231 nan 8.270 nan 0.000 0.465 127 P HA 0.101 nan 4.420 nan 0.000 0.268 127 P C -0.457 176.817 177.300 -0.044 0.000 1.204 127 P CA -0.344 62.725 63.100 -0.052 0.000 0.768 127 P CB 0.415 32.096 31.700 -0.032 0.000 0.842 128 C N 1.116 120.389 119.300 -0.044 0.000 3.311 128 C HA 0.892 5.352 4.460 0.000 0.000 0.325 128 C C -1.276 173.692 174.990 -0.036 0.000 1.352 128 C CA -0.943 58.053 59.018 -0.037 0.000 1.308 128 C CB 1.447 29.165 27.740 -0.036 0.000 1.619 128 C HN 0.703 nan 8.230 nan 0.000 0.469 129 K N 0.538 120.918 120.400 -0.033 0.000 2.572 129 K HA 0.411 4.731 4.320 0.000 0.000 0.263 129 K C -1.159 175.419 176.600 -0.036 0.000 0.932 129 K CA -0.167 56.097 56.287 -0.038 0.000 0.838 129 K CB 1.179 33.657 32.500 -0.037 0.000 1.366 129 K HN 0.926 nan 8.250 nan 0.000 0.425 130 D N 1.072 121.445 120.400 -0.045 0.000 2.723 130 D HA -0.136 4.505 4.640 0.000 0.000 0.236 130 D C -0.449 175.836 176.300 -0.026 0.000 1.138 130 D CA 0.822 54.796 54.000 -0.043 0.000 0.676 130 D CB -1.060 39.715 40.800 -0.041 0.000 1.069 130 D HN 0.203 nan 8.370 nan 0.000 0.430 131 V N 1.075 120.978 119.914 -0.018 0.000 2.530 131 V HA 0.195 4.315 4.120 0.000 0.000 0.282 131 V C 1.225 177.323 176.094 0.007 0.000 1.048 131 V CA -0.156 62.141 62.300 -0.005 0.000 0.997 131 V CB 1.730 33.551 31.823 -0.003 0.000 0.987 131 V HN 0.407 nan 8.190 nan 0.000 0.477 132 S N 4.536 120.243 115.700 0.011 0.000 2.593 132 S HA 0.395 4.865 4.470 0.000 0.000 0.269 132 S C 1.375 175.996 174.600 0.034 0.000 1.334 132 S CA 0.025 58.239 58.200 0.022 0.000 1.015 132 S CB 1.413 64.624 63.200 0.019 0.000 0.912 132 S HN 1.048 nan 8.310 nan 0.000 0.541 133 A N 2.349 125.196 122.820 0.045 0.000 1.908 133 A HA 0.070 4.390 4.320 0.000 0.000 0.218 133 A C 2.406 180.018 177.584 0.046 0.000 1.181 133 A CA 1.953 54.022 52.037 0.054 0.000 0.627 133 A CB -1.694 17.343 19.000 0.061 0.000 0.818 133 A HN 1.447 nan 8.150 nan 0.000 0.445 134 A N -1.070 121.773 122.820 0.037 0.000 2.015 134 A HA -0.152 4.168 4.320 0.000 0.000 0.219 134 A C 1.995 179.597 177.584 0.031 0.000 1.163 134 A CA 1.509 53.565 52.037 0.032 0.000 0.646 134 A CB -0.409 18.606 19.000 0.026 0.000 0.806 134 A HN 0.669 nan 8.150 nan 0.000 0.448 135 Q N -0.867 118.949 119.800 0.027 0.000 2.451 135 Q HA 0.220 4.560 4.340 0.000 0.000 0.206 135 Q C 2.121 178.136 176.000 0.025 0.000 0.947 135 Q CA 0.409 56.225 55.803 0.021 0.000 0.937 135 Q CB -0.164 28.582 28.738 0.013 0.000 1.025 135 Q HN 0.685 nan 8.270 nan 0.000 0.511 136 A N 0.619 123.460 122.820 0.035 0.000 1.908 136 A HA -0.190 4.130 4.320 0.000 0.000 0.218 136 A C 2.209 179.818 177.584 0.041 0.000 1.181 136 A CA 1.546 53.606 52.037 0.039 0.000 0.627 136 A CB -1.004 18.032 19.000 0.060 0.000 0.818 136 A HN 0.320 nan 8.150 nan 0.000 0.445 137 V N 0.883 120.831 119.914 0.056 0.000 2.370 137 V HA -0.283 3.837 4.120 0.000 0.000 0.252 137 V C 1.557 177.671 176.094 0.033 0.000 1.068 137 V CA 2.862 65.200 62.300 0.063 0.000 1.061 137 V CB -0.693 31.172 31.823 0.069 0.000 0.656 137 V HN 0.617 nan 8.190 nan 0.000 0.455 138 D N -0.218 120.194 120.400 0.021 0.000 2.363 138 D HA -0.029 4.611 4.640 0.000 0.000 0.220 138 D C 1.347 177.644 176.300 -0.007 0.000 0.994 138 D CA 0.700 54.705 54.000 0.008 0.000 0.890 138 D CB -0.192 40.612 40.800 0.006 0.000 0.906 138 D HN 0.607 nan 8.370 nan 0.000 0.530 139 N N 0.065 118.757 118.700 -0.013 0.000 2.171 139 N HA 0.141 4.881 4.740 0.000 0.000 0.212 139 N C 0.064 175.537 175.510 -0.063 0.000 1.184 139 N CA -0.045 52.984 53.050 -0.035 0.000 0.888 139 N CB 1.854 40.323 38.487 -0.031 0.000 1.038 139 N HN 0.146 nan 8.380 nan 0.000 0.517 140 I N 1.810 122.341 120.570 -0.064 0.000 2.330 140 I HA 0.063 4.233 4.170 0.000 0.000 0.289 140 I C 1.209 177.245 176.117 -0.134 0.000 1.001 140 I CA -0.396 60.827 61.300 -0.129 0.000 1.193 140 I CB 2.048 39.960 38.000 -0.146 0.000 1.345 140 I HN -0.110 nan 8.210 nan 0.000 0.461 141 L N 7.003 128.139 121.223 -0.144 0.000 1.994 141 L HA 0.181 4.521 4.340 0.000 0.000 0.208 141 L C 0.885 177.687 176.870 -0.114 0.000 1.071 141 L CA 2.012 56.804 54.840 -0.079 0.000 0.745 141 L CB -0.377 41.663 42.059 -0.031 0.000 0.892 141 L HN 0.770 nan 8.230 nan 0.000 0.431 142 G N -3.962 104.675 108.800 -0.273 0.000 2.356 142 G HA2 0.225 4.185 3.960 0.000 0.000 0.281 142 G HA3 0.225 4.185 3.960 0.000 0.000 0.281 142 G C -1.896 172.609 174.900 -0.658 0.000 1.246 142 G CA -0.342 44.525 45.100 -0.389 0.000 0.889 142 G HN -0.020 nan 8.290 nan 0.000 0.486 143 Y N -0.754 119.611 120.300 0.108 0.000 2.499 143 Y HA 0.813 5.364 4.550 0.000 0.000 0.347 143 Y C 0.698 176.672 175.900 0.124 0.000 0.987 143 Y CA -0.283 57.879 58.100 0.102 0.000 1.044 143 Y CB 2.653 41.168 38.460 0.091 0.000 1.245 143 Y HN 0.771 nan 8.280 nan 0.000 0.461 144 T N 1.615 116.311 114.554 0.237 0.000 2.618 144 T HA 0.711 5.061 4.350 0.000 0.000 0.286 144 T C -1.576 173.197 174.700 0.121 0.000 1.027 144 T CA -0.566 61.630 62.100 0.160 0.000 1.063 144 T CB 0.819 69.759 68.868 0.122 0.000 1.440 144 T HN 0.456 nan 8.240 nan 0.000 0.505 145 I N 0.965 121.568 120.570 0.054 0.000 2.530 145 I HA 0.662 4.832 4.170 0.000 0.000 0.297 145 I C 0.445 176.583 176.117 0.035 0.000 1.011 145 I CA -0.954 60.368 61.300 0.037 0.000 1.107 145 I CB 2.076 40.068 38.000 -0.014 0.000 1.285 145 I HN 0.711 nan 8.210 nan 0.000 0.436 146 G N 2.630 111.461 108.800 0.051 0.000 2.481 146 G HA2 0.371 4.331 3.960 0.000 0.000 0.315 146 G HA3 0.371 4.331 3.960 0.000 0.000 0.315 146 G C -1.398 173.534 174.900 0.054 0.000 1.231 146 G CA -0.426 44.707 45.100 0.054 0.000 0.968 146 G HN 0.500 nan 8.290 nan 0.000 0.482 147 N N 0.886 119.619 118.700 0.055 0.000 2.564 147 N HA 0.178 4.918 4.740 0.000 0.000 0.248 147 N C -1.156 174.399 175.510 0.075 0.000 0.986 147 N CA -0.612 52.475 53.050 0.062 0.000 0.921 147 N CB 1.801 40.310 38.487 0.037 0.000 1.136 147 N HN 0.389 nan 8.380 nan 0.000 0.509 148 D N 3.557 124.011 120.400 0.091 0.000 2.545 148 D HA 0.058 4.698 4.640 0.000 0.000 0.227 148 D C -0.266 176.062 176.300 0.048 0.000 1.150 148 D CA -0.148 53.922 54.000 0.116 0.000 1.046 148 D CB -0.111 40.787 40.800 0.163 0.000 1.098 148 D HN 0.147 nan 8.370 nan 0.000 0.502 149 V N 2.199 122.104 119.914 -0.016 0.000 2.585 149 V HA 0.187 4.307 4.120 0.000 0.000 0.296 149 V C 0.502 176.460 176.094 -0.227 0.000 1.035 149 V CA 0.121 62.257 62.300 -0.273 0.000 1.084 149 V CB 1.076 32.523 31.823 -0.626 0.000 0.953 149 V HN 0.444 nan 8.190 nan 0.000 0.483 150 S N 3.176 118.725 115.700 -0.251 0.000 2.677 150 S HA 0.616 5.086 4.470 0.000 0.000 0.283 150 S C -0.053 174.498 174.600 -0.082 0.000 1.159 150 S CA -0.423 57.731 58.200 -0.077 0.000 1.001 150 S CB 1.700 64.804 63.200 -0.160 0.000 1.032 150 S HN 1.058 nan 8.310 nan 0.000 0.487 151 A N 3.537 126.431 122.820 0.123 0.000 2.457 151 A HA 0.324 4.644 4.320 0.000 0.000 0.298 151 A C 1.391 178.938 177.584 -0.060 0.000 1.288 151 A CA -0.374 51.704 52.037 0.068 0.000 0.956 151 A CB 0.032 19.148 19.000 0.192 0.000 1.135 151 A HN 0.697 nan 8.150 nan 0.000 0.535 152 R N 2.014 122.396 120.500 -0.197 0.000 2.096 152 R HA -0.146 4.194 4.340 0.000 0.000 0.235 152 R C 1.354 177.570 176.300 -0.140 0.000 1.127 152 R CA 1.724 57.667 56.100 -0.261 0.000 0.968 152 R CB -0.491 29.536 30.300 -0.454 0.000 0.861 152 R HN 0.912 nan 8.270 nan 0.000 0.440 153 D N 0.695 121.042 120.400 -0.089 0.000 2.123 153 D HA -0.206 4.434 4.640 0.000 0.000 0.196 153 D C 1.594 177.888 176.300 -0.010 0.000 0.992 153 D CA 1.265 55.241 54.000 -0.041 0.000 0.833 153 D CB -0.549 40.237 40.800 -0.023 0.000 0.954 153 D HN 0.300 nan 8.370 nan 0.000 0.455 154 Q N -0.092 119.715 119.800 0.011 0.000 2.172 154 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 154 Q C 2.423 178.453 176.000 0.050 0.000 0.964 154 Q CA 0.831 56.662 55.803 0.047 0.000 0.855 154 Q CB -0.118 28.679 28.738 0.098 0.000 0.918 154 Q HN 0.461 nan 8.270 nan 0.000 0.444 155 Q N 0.890 120.702 119.800 0.021 0.000 2.020 155 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 155 Q C 2.106 178.158 176.000 0.087 0.000 0.982 155 Q CA 1.351 57.185 55.803 0.052 0.000 0.838 155 Q CB -0.018 28.653 28.738 -0.113 0.000 0.899 155 Q HN 0.183 nan 8.270 nan 0.000 0.423 156 K N -0.210 120.205 120.400 0.025 0.000 2.057 156 K HA -0.128 4.192 4.320 0.000 0.000 0.206 156 K C 2.262 178.883 176.600 0.036 0.000 1.050 156 K CA 1.456 57.762 56.287 0.031 0.000 0.935 156 K CB -0.172 32.326 32.500 -0.004 0.000 0.715 156 K HN 0.004 nan 8.250 nan 0.000 0.439 157 S N 0.768 116.485 115.700 0.029 0.000 2.355 157 S HA -0.128 4.342 4.470 0.000 0.000 0.222 157 S C 1.258 175.877 174.600 0.032 0.000 1.031 157 S CA 1.729 59.945 58.200 0.026 0.000 0.993 157 S CB -0.272 62.942 63.200 0.022 0.000 0.859 157 S HN 0.377 nan 8.310 nan 0.000 0.453 158 D N -0.068 120.360 120.400 0.045 0.000 2.289 158 D HA 0.200 4.840 4.640 0.000 0.000 0.207 158 D C 1.779 178.100 176.300 0.035 0.000 0.966 158 D CA 1.011 55.036 54.000 0.040 0.000 0.868 158 D CB -0.521 40.309 40.800 0.051 0.000 0.943 158 D HN 0.536 nan 8.370 nan 0.000 0.514 159 G N 0.486 109.322 108.800 0.060 0.000 4.236 159 G HA2 -0.334 3.626 3.960 0.000 0.000 0.222 159 G HA3 -0.334 3.626 3.960 0.000 0.000 0.222 159 G C 0.456 175.348 174.900 -0.013 0.000 1.354 159 G CA 0.238 45.362 45.100 0.039 0.000 0.966 159 G HN 0.276 nan 8.290 nan 0.000 0.624 160 Q N 0.335 120.104 119.800 -0.050 0.000 2.361 160 Q HA 0.153 4.493 4.340 0.000 0.000 0.276 160 Q C 0.807 176.847 176.000 0.067 0.000 1.022 160 Q CA 0.140 55.881 55.803 -0.105 0.000 0.898 160 Q CB 0.367 29.071 28.738 -0.057 0.000 1.246 160 Q HN 0.676 nan 8.270 nan 0.000 0.410 161 W N 1.250 122.482 121.300 -0.113 0.000 3.197 161 W HA 0.053 4.713 4.660 0.000 0.000 0.274 161 W C 1.606 178.050 176.519 -0.126 0.000 1.297 161 W CA -0.127 57.102 57.345 -0.193 0.000 1.662 161 W CB -0.850 28.333 29.460 -0.461 0.000 1.106 161 W HN 0.548 nan 8.180 nan 0.000 0.663 162 T N 0.625 115.261 114.554 0.137 0.000 2.607 162 T HA -0.289 4.061 4.350 0.000 0.000 0.267 162 T C 1.978 176.719 174.700 0.068 0.000 1.049 162 T CA 2.255 64.425 62.100 0.116 0.000 1.162 162 T CB -0.176 68.737 68.868 0.075 0.000 0.863 162 T HN 0.132 nan 8.240 nan 0.000 0.424 163 R N 1.057 121.574 120.500 0.028 0.000 2.073 163 R HA -0.037 4.303 4.340 0.000 0.000 0.234 163 R C 2.647 178.956 176.300 0.015 0.000 1.134 163 R CA 1.500 57.570 56.100 -0.050 0.000 0.952 163 R CB -0.606 29.673 30.300 -0.036 0.000 0.850 163 R HN 0.357 nan 8.270 nan 0.000 0.433 164 A N 0.971 123.865 122.820 0.123 0.000 1.948 164 A HA -0.198 4.122 4.320 0.000 0.000 0.220 164 A C 1.802 179.581 177.584 0.325 0.000 1.177 164 A CA 1.905 54.067 52.037 0.208 0.000 0.636 164 A CB -0.266 18.783 19.000 0.082 0.000 0.815 164 A HN 0.408 nan 8.150 nan 0.000 0.449 165 K N -1.468 119.073 120.400 0.235 0.000 2.358 165 K HA 0.175 4.495 4.320 0.000 0.000 0.197 165 K C 1.234 178.032 176.600 0.330 0.000 1.025 165 K CA 0.422 56.905 56.287 0.326 0.000 1.104 165 K CB 0.377 33.017 32.500 0.234 0.000 0.855 165 K HN 0.394 nan 8.250 nan 0.000 0.531 166 G N -0.161 108.721 108.800 0.137 0.000 3.192 166 G HA2 0.011 3.971 3.960 0.000 0.000 0.239 166 G HA3 0.011 3.971 3.960 0.000 0.000 0.239 166 G C -0.023 174.772 174.900 -0.175 0.000 1.084 166 G CA -0.313 44.790 45.100 0.006 0.000 0.784 166 G HN 0.213 nan 8.290 nan 0.000 0.540 167 H N 1.374 120.223 119.070 -0.370 0.000 2.871 167 H HA 0.049 4.605 4.556 0.000 0.000 0.355 167 H C -0.233 174.878 175.328 -0.362 0.000 1.092 167 H CA -0.033 55.649 56.048 -0.609 0.000 1.420 167 H CB 0.907 29.823 29.762 -1.409 0.000 1.400 167 H HN 0.098 nan 8.280 nan 0.000 0.604 168 D N 1.117 121.456 120.400 -0.101 0.000 2.525 168 D HA -0.064 4.576 4.640 0.000 0.000 0.235 168 D C 1.288 177.638 176.300 0.082 0.000 1.137 168 D CA 1.572 55.571 54.000 -0.001 0.000 0.868 168 D CB 0.375 41.178 40.800 0.005 0.000 1.180 168 D HN 0.802 nan 8.370 nan 0.000 0.465 169 T N -1.384 113.263 114.554 0.155 0.000 5.979 169 T HA -0.272 4.078 4.350 0.000 0.000 0.273 169 T C 0.828 175.763 174.700 0.391 0.000 2.195 169 T CA 0.311 62.549 62.100 0.230 0.000 3.693 169 T CB -2.046 66.944 68.868 0.202 0.000 0.944 169 T HN 0.231 nan 8.240 nan 0.000 1.117 170 F N 0.952 120.956 119.950 0.090 0.000 2.773 170 F HA 0.567 5.094 4.527 0.000 0.000 0.304 170 F C 1.871 177.727 175.800 0.094 0.000 1.129 170 F CA -0.941 57.118 58.000 0.098 0.000 1.378 170 F CB 0.322 39.403 39.000 0.135 0.000 1.095 170 F HN 0.575 nan 8.300 nan 0.000 0.565 171 C N 2.262 121.705 119.300 0.239 0.000 3.401 171 C HA 0.448 4.908 4.460 0.000 0.000 0.204 171 C C -2.432 172.620 174.990 0.103 0.000 1.522 171 C CA -2.211 56.900 59.018 0.155 0.000 1.409 171 C CB -1.250 26.579 27.740 0.148 0.000 1.967 171 C HN -0.057 nan 8.230 nan 0.000 0.496 172 P HA 0.201 nan 4.420 nan 0.000 0.265 172 P C -0.693 176.628 177.300 0.036 0.000 1.187 172 P CA 0.665 63.792 63.100 0.045 0.000 0.766 172 P CB 0.689 32.402 31.700 0.022 0.000 0.820 173 V N 2.403 122.329 119.914 0.021 0.000 2.932 173 V HA 0.885 5.005 4.120 0.000 0.000 0.307 173 V C 0.388 176.475 176.094 -0.012 0.000 1.147 173 V CA 0.131 62.442 62.300 0.019 0.000 0.951 173 V CB 1.871 33.720 31.823 0.043 0.000 1.031 173 V HN 0.932 nan 8.190 nan 0.000 0.426 174 G N 4.612 113.389 108.800 -0.038 0.000 2.339 174 G HA2 0.201 4.161 3.960 0.000 0.000 0.275 174 G HA3 0.201 4.161 3.960 0.000 0.000 0.275 174 G C -2.843 171.917 174.900 -0.233 0.000 1.323 174 G CA 0.213 45.249 45.100 -0.107 0.000 0.927 174 G HN 0.448 nan 8.290 nan 0.000 0.486 175 P HA 0.215 nan 4.420 nan 0.000 0.231 175 P C -0.228 176.836 177.300 -0.393 0.000 1.168 175 P CA 1.606 64.314 63.100 -0.654 0.000 0.779 175 P CB 0.017 30.912 31.700 -1.341 0.000 0.844 176 W N -1.558 119.789 121.300 0.079 0.000 2.926 176 W HA 0.534 5.194 4.660 -0.000 0.000 0.361 176 W C -1.863 174.721 176.519 0.109 0.000 1.195 176 W CA -1.105 56.299 57.345 0.099 0.000 1.177 176 W CB -0.292 29.227 29.460 0.097 0.000 1.453 176 W HN -0.408 nan 8.180 nan 0.000 0.571 177 I N 2.265 123.107 120.570 0.454 0.000 2.339 177 I HA 0.446 4.616 4.170 0.000 0.000 0.290 177 I C -0.480 175.812 176.117 0.292 0.000 0.994 177 I CA -1.284 60.201 61.300 0.308 0.000 1.191 177 I CB 1.453 39.588 38.000 0.226 0.000 1.343 177 I HN 0.207 nan 8.210 nan 0.000 0.458 178 V N 5.171 125.259 119.914 0.289 0.000 2.383 178 V HA 0.133 4.253 4.120 0.000 0.000 0.275 178 V C 1.170 177.383 176.094 0.198 0.000 1.036 178 V CA -0.247 62.195 62.300 0.237 0.000 0.889 178 V CB 1.313 33.294 31.823 0.262 0.000 0.985 178 V HN 0.932 nan 8.190 nan 0.000 0.459 179 T N -0.746 113.891 114.554 0.139 0.000 3.067 179 T HA -0.047 4.303 4.350 0.000 0.000 0.257 179 T C 0.829 175.607 174.700 0.130 0.000 1.105 179 T CA 0.854 63.018 62.100 0.106 0.000 1.104 179 T CB -0.084 68.830 68.868 0.077 0.000 0.925 179 T HN 0.731 nan 8.240 nan 0.000 0.498 180 D N 0.641 121.125 120.400 0.140 0.000 2.431 180 D HA 0.210 4.850 4.640 0.000 0.000 0.213 180 D C 0.382 176.766 176.300 0.139 0.000 1.130 180 D CA -0.436 53.638 54.000 0.123 0.000 0.834 180 D CB -0.261 40.588 40.800 0.082 0.000 0.985 180 D HN 0.364 nan 8.370 nan 0.000 0.504 181 V N 1.110 121.139 119.914 0.192 0.000 2.649 181 V HA 0.207 4.327 4.120 0.000 0.000 0.292 181 V C -0.572 175.563 176.094 0.069 0.000 1.055 181 V CA -0.485 61.893 62.300 0.131 0.000 1.023 181 V CB 1.546 33.452 31.823 0.138 0.000 0.992 181 V HN 0.021 nan 8.190 nan 0.000 0.480 182 D N 7.649 128.045 120.400 -0.007 0.000 2.313 182 D HA 0.362 5.002 4.640 0.000 0.000 0.239 182 D C -1.629 174.562 176.300 -0.182 0.000 1.142 182 D CA -2.021 51.942 54.000 -0.062 0.000 0.847 182 D CB 1.958 42.747 40.800 -0.019 0.000 1.082 182 D HN 0.430 nan 8.370 nan 0.000 0.480 183 P HA 0.078 nan 4.420 nan 0.000 0.249 183 P C 0.826 178.010 177.300 -0.193 0.000 1.229 183 P CA 0.090 62.937 63.100 -0.422 0.000 0.788 183 P CB 0.359 31.621 31.700 -0.731 0.000 1.072 184 A N 0.270 123.018 122.820 -0.120 0.000 1.969 184 A HA -0.106 4.214 4.320 0.000 0.000 0.218 184 A C 1.126 178.680 177.584 -0.050 0.000 1.169 184 A CA 1.595 53.590 52.037 -0.070 0.000 0.635 184 A CB -0.653 18.320 19.000 -0.044 0.000 0.810 184 A HN 0.160 nan 8.150 nan 0.000 0.445 185 D N -0.776 119.599 120.400 -0.041 0.000 2.846 185 D HA 0.404 5.044 4.640 0.000 0.000 0.279 185 D C -1.140 175.156 176.300 -0.008 0.000 1.222 185 D CA -0.140 53.849 54.000 -0.018 0.000 0.769 185 D CB -0.185 40.607 40.800 -0.014 0.000 1.299 185 D HN 0.184 nan 8.370 nan 0.000 0.537 186 L N 0.796 122.019 121.223 -0.001 0.000 2.346 186 L HA 0.502 4.842 4.340 0.000 0.000 0.274 186 L C 0.590 177.483 176.870 0.038 0.000 1.007 186 L CA -1.059 53.789 54.840 0.013 0.000 0.818 186 L CB 2.195 44.254 42.059 0.001 0.000 1.284 186 L HN 0.150 nan 8.230 nan 0.000 0.424 187 E N 2.811 123.037 120.200 0.043 0.000 2.373 187 E HA 0.300 4.650 4.350 0.000 0.000 0.267 187 E C -1.368 175.274 176.600 0.070 0.000 1.032 187 E CA -0.345 56.092 56.400 0.061 0.000 0.889 187 E CB 1.265 31.010 29.700 0.075 0.000 0.984 187 E HN 0.432 nan 8.360 nan 0.000 0.425 188 L N 4.820 126.090 121.223 0.079 0.000 2.385 188 L HA 0.556 4.896 4.340 0.000 0.000 0.273 188 L C -1.071 175.842 176.870 0.072 0.000 0.990 188 L CA -0.736 54.139 54.840 0.058 0.000 0.821 188 L CB 1.279 43.360 42.059 0.037 0.000 1.279 188 L HN 0.565 nan 8.230 nan 0.000 0.412 189 R N 2.867 123.383 120.500 0.027 0.000 2.532 189 R HA 0.560 4.900 4.340 0.000 0.000 0.297 189 R C -1.508 174.740 176.300 -0.086 0.000 0.984 189 R CA -0.375 55.711 56.100 -0.024 0.000 0.884 189 R CB 2.115 32.363 30.300 -0.087 0.000 1.182 189 R HN 0.672 nan 8.270 nan 0.000 0.442 190 T N 3.287 117.771 114.554 -0.116 0.000 2.797 190 T HA 0.355 4.705 4.350 0.000 0.000 0.279 190 T C -0.868 173.663 174.700 -0.281 0.000 0.991 190 T CA -0.662 61.312 62.100 -0.211 0.000 0.979 190 T CB 1.582 70.307 68.868 -0.239 0.000 0.943 190 T HN 0.513 nan 8.240 nan 0.000 0.444 191 E N 1.355 121.369 120.200 -0.311 0.000 2.238 191 E HA 0.609 4.959 4.350 0.000 0.000 0.267 191 E C -1.213 175.179 176.600 -0.347 0.000 0.887 191 E CA -0.935 55.294 56.400 -0.284 0.000 0.769 191 E CB 2.368 31.950 29.700 -0.196 0.000 1.187 191 E HN 0.246 nan 8.360 nan 0.000 0.416 192 V N 3.819 123.553 119.914 -0.299 0.000 2.376 192 V HA 0.176 4.296 4.120 0.000 0.000 0.287 192 V C -0.346 175.660 176.094 -0.146 0.000 1.015 192 V CA -0.964 61.186 62.300 -0.249 0.000 0.834 192 V CB 1.004 32.678 31.823 -0.248 0.000 1.001 192 V HN 0.766 nan 8.190 nan 0.000 0.428 193 N N 4.047 122.675 118.700 -0.120 0.000 2.740 193 N HA -0.214 4.526 4.740 0.000 0.000 0.248 193 N C 1.190 176.650 175.510 -0.083 0.000 1.062 193 N CA 1.402 54.401 53.050 -0.085 0.000 0.704 193 N CB -1.213 37.235 38.487 -0.064 0.000 0.968 193 N HN 1.538 nan 8.380 nan 0.000 0.547 194 G N -2.200 106.541 108.800 -0.099 0.000 2.184 194 G HA2 -0.158 3.802 3.960 0.000 0.000 0.264 194 G HA3 -0.158 3.802 3.960 0.000 0.000 0.264 194 G C 0.192 175.035 174.900 -0.095 0.000 0.975 194 G CA 0.905 45.951 45.100 -0.091 0.000 0.642 194 G HN 1.308 nan 8.290 nan 0.000 0.536 195 A N 0.156 122.914 122.820 -0.103 0.000 2.276 195 A HA 0.748 5.068 4.320 0.000 0.000 0.316 195 A C 0.384 177.895 177.584 -0.121 0.000 1.229 195 A CA -0.159 51.822 52.037 -0.094 0.000 0.851 195 A CB 1.487 20.445 19.000 -0.070 0.000 1.165 195 A HN 1.072 nan 8.150 nan 0.000 0.513 196 V N 4.316 124.159 119.914 -0.119 0.000 2.521 196 V HA 0.099 4.219 4.120 0.000 0.000 0.286 196 V C 0.729 176.770 176.094 -0.087 0.000 1.034 196 V CA 0.319 62.534 62.300 -0.142 0.000 1.045 196 V CB 0.739 32.448 31.823 -0.191 0.000 0.974 196 V HN 1.000 nan 8.190 nan 0.000 0.480 197 K N 2.768 123.117 120.400 -0.084 0.000 2.344 197 K HA 0.271 4.591 4.320 0.000 0.000 0.200 197 K C 0.358 176.996 176.600 0.062 0.000 1.132 197 K CA 0.484 56.780 56.287 0.014 0.000 0.935 197 K CB 0.554 33.107 32.500 0.089 0.000 1.089 197 K HN 0.653 nan 8.250 nan 0.000 0.496 198 Q N 0.127 119.949 119.800 0.037 0.000 2.342 198 Q HA 0.354 4.694 4.340 0.000 0.000 0.267 198 Q C -1.144 174.904 176.000 0.081 0.000 1.038 198 Q CA -0.354 55.481 55.803 0.055 0.000 0.832 198 Q CB 2.643 31.414 28.738 0.056 0.000 1.323 198 Q HN 0.192 nan 8.270 nan 0.000 0.448 199 H N 0.391 119.435 119.070 -0.043 0.000 3.221 199 H HA 0.562 5.118 4.556 -0.000 0.000 0.324 199 H C -1.925 173.384 175.328 -0.031 0.000 1.212 199 H CA -0.326 55.701 56.048 -0.035 0.000 1.624 199 H CB 0.680 30.427 29.762 -0.026 0.000 1.899 199 H HN 0.804 nan 8.280 nan 0.000 0.538 200 A N 4.021 126.862 122.820 0.035 0.000 2.581 200 A HA 0.670 4.990 4.320 0.000 0.000 0.290 200 A C -1.270 176.332 177.584 0.031 0.000 1.119 200 A CA -0.961 51.063 52.037 -0.021 0.000 0.670 200 A CB 1.804 20.780 19.000 -0.040 0.000 1.280 200 A HN 0.611 nan 8.150 nan 0.000 0.425 201 R N -0.013 120.529 120.500 0.070 0.000 2.664 201 R HA 0.483 4.823 4.340 0.000 0.000 0.286 201 R C 0.931 177.345 176.300 0.190 0.000 0.967 201 R CA 0.062 56.217 56.100 0.091 0.000 0.933 201 R CB 1.413 31.735 30.300 0.037 0.000 1.146 201 R HN 0.891 nan 8.270 nan 0.000 0.468 202 T N -2.412 112.235 114.554 0.154 0.000 3.025 202 T HA -0.159 4.191 4.350 0.000 0.000 0.270 202 T C 1.624 176.325 174.700 0.002 0.000 1.126 202 T CA 1.419 63.599 62.100 0.134 0.000 1.105 202 T CB -0.212 68.693 68.868 0.061 0.000 0.884 202 T HN 0.606 nan 8.240 nan 0.000 0.522 203 S N 1.257 116.962 115.700 0.009 0.000 2.547 203 S HA 0.137 4.607 4.470 0.000 0.000 0.235 203 S C 1.634 176.204 174.600 -0.050 0.000 0.980 203 S CA 0.246 58.428 58.200 -0.029 0.000 0.941 203 S CB -0.753 62.438 63.200 -0.016 0.000 0.763 203 S HN 0.582 nan 8.310 nan 0.000 0.532 204 L N 0.230 121.439 121.223 -0.023 0.000 2.592 204 L HA 0.333 4.673 4.340 0.000 0.000 0.227 204 L C 0.601 177.298 176.870 -0.289 0.000 1.127 204 L CA -0.152 54.664 54.840 -0.039 0.000 0.884 204 L CB -0.419 41.732 42.059 0.153 0.000 1.065 204 L HN 0.273 nan 8.230 nan 0.000 0.457 205 M N 0.043 119.342 119.600 -0.501 0.000 2.252 205 M HA -0.005 4.475 4.480 0.000 0.000 0.348 205 M C 1.228 177.306 176.300 -0.370 0.000 1.334 205 M CA 0.329 55.232 55.300 -0.663 0.000 1.071 205 M CB 1.235 33.536 32.600 -0.498 0.000 1.763 205 M HN 0.081 nan 8.290 nan 0.000 0.452 206 I N 1.584 121.934 120.570 -0.367 0.000 2.163 206 I HA -0.188 3.982 4.170 0.000 0.000 0.240 206 I C 0.830 176.635 176.117 -0.520 0.000 1.081 206 I CA 0.957 62.010 61.300 -0.412 0.000 1.353 206 I CB -0.175 37.565 38.000 -0.434 0.000 1.054 206 I HN 0.561 nan 8.210 nan 0.000 0.407 207 H N 1.598 120.583 119.070 -0.142 0.000 2.511 207 H HA 0.217 4.773 4.556 0.000 0.000 0.328 207 H C -0.815 174.454 175.328 -0.097 0.000 1.044 207 H CA -1.036 54.947 56.048 -0.108 0.000 1.212 207 H CB 0.870 30.561 29.762 -0.119 0.000 1.428 207 H HN 0.190 nan 8.280 nan 0.000 0.483 208 D N 1.262 121.678 120.400 0.028 0.000 2.414 208 D HA -0.025 4.615 4.640 0.000 0.000 0.251 208 D C 1.315 177.641 176.300 0.043 0.000 1.252 208 D CA -0.719 53.281 54.000 0.000 0.000 0.999 208 D CB 0.640 41.433 40.800 -0.013 0.000 1.093 208 D HN 0.130 nan 8.370 nan 0.000 0.515 209 V N 0.455 120.396 119.914 0.045 0.000 2.287 209 V HA -0.159 3.961 4.120 0.000 0.000 0.248 209 V C 2.441 178.594 176.094 0.098 0.000 1.053 209 V CA 2.628 64.985 62.300 0.094 0.000 1.027 209 V CB -1.173 30.736 31.823 0.142 0.000 0.646 209 V HN 0.811 nan 8.190 nan 0.000 0.447 210 G N -0.700 108.150 108.800 0.083 0.000 2.418 210 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 210 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 210 G C 1.765 176.716 174.900 0.085 0.000 1.158 210 G CA 1.035 46.182 45.100 0.078 0.000 0.771 210 G HN 0.629 nan 8.290 nan 0.000 0.545 211 A N 0.566 123.439 122.820 0.088 0.000 1.933 211 A HA 0.064 4.384 4.320 0.000 0.000 0.218 211 A C 2.400 180.053 177.584 0.115 0.000 1.175 211 A CA 1.237 53.339 52.037 0.107 0.000 0.628 211 A CB -0.314 18.761 19.000 0.125 0.000 0.814 211 A HN 0.393 nan 8.150 nan 0.000 0.444 212 I N -0.620 120.007 120.570 0.096 0.000 2.202 212 I HA -0.196 3.974 4.170 0.000 0.000 0.242 212 I C 2.336 178.531 176.117 0.131 0.000 1.091 212 I CA 1.114 62.471 61.300 0.095 0.000 1.368 212 I CB -0.279 37.767 38.000 0.075 0.000 1.058 212 I HN 0.151 nan 8.210 nan 0.000 0.410 213 V N 0.702 120.677 119.914 0.101 0.000 2.343 213 V HA -0.294 3.826 4.120 0.000 0.000 0.247 213 V C 2.457 178.597 176.094 0.077 0.000 1.051 213 V CA 2.074 64.420 62.300 0.078 0.000 1.036 213 V CB -0.683 31.174 31.823 0.058 0.000 0.654 213 V HN 0.494 nan 8.190 nan 0.000 0.451 214 E N -0.494 119.762 120.200 0.094 0.000 2.058 214 E HA -0.286 4.064 4.350 0.000 0.000 0.194 214 E C 2.156 178.817 176.600 0.103 0.000 0.997 214 E CA 1.975 58.426 56.400 0.085 0.000 0.801 214 E CB -0.261 29.498 29.700 0.099 0.000 0.746 214 E HN 0.728 nan 8.360 nan 0.000 0.450 215 W N 1.265 122.543 121.300 -0.036 0.000 2.333 215 W HA -0.216 4.445 4.660 0.000 0.000 0.316 215 W C 1.935 178.427 176.519 -0.044 0.000 1.215 215 W CA 1.495 58.808 57.345 -0.052 0.000 1.278 215 W CB -0.425 28.980 29.460 -0.092 0.000 1.154 215 W HN 0.124 nan 8.180 nan 0.000 0.486 216 I N 1.481 122.138 120.570 0.145 0.000 2.226 216 I HA -0.340 3.830 4.170 0.000 0.000 0.245 216 I C 2.673 178.751 176.117 -0.065 0.000 1.100 216 I CA 1.940 63.258 61.300 0.030 0.000 1.374 216 I CB -0.797 37.250 38.000 0.078 0.000 1.057 216 I HN -0.022 nan 8.210 nan 0.000 0.413 217 S N 0.972 116.646 115.700 -0.043 0.000 2.515 217 S HA 0.056 4.526 4.470 0.000 0.000 0.231 217 S C 2.015 176.559 174.600 -0.093 0.000 0.987 217 S CA 0.543 58.710 58.200 -0.056 0.000 0.936 217 S CB -0.184 62.997 63.200 -0.031 0.000 0.766 217 S HN 0.369 nan 8.310 nan 0.000 0.528 218 A N 0.941 123.673 122.820 -0.146 0.000 2.119 218 A HA 0.284 4.604 4.320 0.000 0.000 0.216 218 A C 2.114 179.562 177.584 -0.226 0.000 1.152 218 A CA 1.016 52.937 52.037 -0.193 0.000 0.708 218 A CB -0.460 18.383 19.000 -0.262 0.000 0.805 218 A HN 0.456 nan 8.150 nan 0.000 0.460 219 V N -0.311 119.459 119.914 -0.240 0.000 2.436 219 V HA 0.148 4.268 4.120 0.000 0.000 0.240 219 V C 0.989 177.012 176.094 -0.118 0.000 1.040 219 V CA 1.587 63.766 62.300 -0.202 0.000 1.052 219 V CB -0.407 31.288 31.823 -0.213 0.000 0.707 219 V HN 0.740 nan 8.190 nan 0.000 0.469 220 M N -1.699 117.846 119.600 -0.093 0.000 2.484 220 M HA 0.528 5.008 4.480 0.000 0.000 0.289 220 M C -0.628 175.641 176.300 -0.052 0.000 1.206 220 M CA -0.420 54.844 55.300 -0.061 0.000 0.892 220 M CB 1.730 34.303 32.600 -0.045 0.000 1.712 220 M HN -0.144 nan 8.290 nan 0.000 0.462 221 T N 3.420 117.948 114.554 -0.044 0.000 2.908 221 T HA 0.317 4.667 4.350 0.000 0.000 0.301 221 T C -0.204 174.474 174.700 -0.038 0.000 1.019 221 T CA 0.147 62.223 62.100 -0.039 0.000 1.152 221 T CB -0.077 68.771 68.868 -0.033 0.000 0.966 221 T HN 0.455 nan 8.240 nan 0.000 0.540 222 L N 4.110 125.308 121.223 -0.042 0.000 2.317 222 L HA 0.566 4.906 4.340 0.000 0.000 0.281 222 L C -0.175 176.658 176.870 -0.062 0.000 1.024 222 L CA -0.775 54.035 54.840 -0.049 0.000 0.810 222 L CB 1.179 43.209 42.059 -0.048 0.000 1.240 222 L HN 0.399 nan 8.230 nan 0.000 0.427 223 L N 3.666 124.845 121.223 -0.072 0.000 2.330 223 L HA 0.545 4.885 4.340 0.000 0.000 0.271 223 L C -2.258 174.513 176.870 -0.166 0.000 1.013 223 L CA -2.205 52.582 54.840 -0.089 0.000 0.816 223 L CB 1.801 43.826 42.059 -0.056 0.000 1.287 223 L HN 0.310 nan 8.230 nan 0.000 0.435 224 P HA 0.044 nan 4.420 nan 0.000 0.261 224 P C 0.715 177.664 177.300 -0.586 0.000 1.183 224 P CA 0.825 63.604 63.100 -0.534 0.000 0.761 224 P CB 0.581 31.948 31.700 -0.556 0.000 0.785 225 G N 2.336 110.757 108.800 -0.632 0.000 2.234 225 G HA2 -0.199 3.761 3.960 0.000 0.000 0.235 225 G HA3 -0.199 3.761 3.960 0.000 0.000 0.235 225 G C -0.021 174.818 174.900 -0.102 0.000 0.997 225 G CA -0.323 44.614 45.100 -0.271 0.000 0.623 225 G HN 0.494 nan 8.290 nan 0.000 0.514 226 D N 0.684 121.014 120.400 -0.117 0.000 2.488 226 D HA 0.395 5.036 4.640 0.000 0.000 0.238 226 D C 0.771 177.045 176.300 -0.043 0.000 1.138 226 D CA 0.440 54.405 54.000 -0.059 0.000 0.873 226 D CB 0.812 41.577 40.800 -0.059 0.000 1.183 226 D HN 0.352 nan 8.370 nan 0.000 0.458 227 L N 2.646 123.862 121.223 -0.011 0.000 2.322 227 L HA 0.475 4.815 4.340 0.000 0.000 0.279 227 L C -0.057 176.812 176.870 -0.002 0.000 1.036 227 L CA -0.648 54.194 54.840 0.003 0.000 0.807 227 L CB 1.199 43.274 42.059 0.026 0.000 1.226 227 L HN 0.205 nan 8.230 nan 0.000 0.433 228 I N 4.334 124.909 120.570 0.008 0.000 2.410 228 I HA 0.312 4.482 4.170 0.000 0.000 0.286 228 I C -0.637 175.499 176.117 0.031 0.000 1.009 228 I CA -0.422 60.882 61.300 0.008 0.000 1.111 228 I CB 1.578 39.590 38.000 0.020 0.000 1.262 228 I HN 0.333 nan 8.210 nan 0.000 0.443 229 L N 5.778 127.004 121.223 0.004 0.000 2.281 229 L HA 0.283 4.623 4.340 0.000 0.000 0.285 229 L C 1.280 178.177 176.870 0.046 0.000 1.074 229 L CA -0.269 54.593 54.840 0.037 0.000 0.817 229 L CB 1.204 43.282 42.059 0.031 0.000 1.168 229 L HN 0.681 nan 8.230 nan 0.000 0.434 230 T N -1.231 113.384 114.554 0.101 0.000 3.188 230 T HA 0.430 4.780 4.350 0.000 0.000 0.250 230 T C 0.702 175.505 174.700 0.172 0.000 1.077 230 T CA 0.105 62.274 62.100 0.115 0.000 0.967 230 T CB 0.090 69.030 68.868 0.119 0.000 1.006 230 T HN 0.949 nan 8.240 nan 0.000 0.552 231 G N -0.098 108.824 108.800 0.203 0.000 2.570 231 G HA2 0.170 4.130 3.960 0.000 0.000 0.686 231 G HA3 0.170 4.130 3.960 0.000 0.000 0.686 231 G C -0.685 174.400 174.900 0.308 0.000 1.257 231 G CA -0.487 44.776 45.100 0.272 0.000 0.846 231 G HN 0.532 nan 8.290 nan 0.000 0.627 232 T N 2.292 116.958 114.554 0.187 0.000 2.856 232 T HA 0.806 5.156 4.350 0.000 0.000 0.283 232 T C -2.048 172.461 174.700 -0.318 0.000 1.008 232 T CA -1.016 61.054 62.100 -0.049 0.000 0.997 232 T CB 1.876 70.733 68.868 -0.018 0.000 0.992 232 T HN 0.574 nan 8.240 nan 0.000 0.454 233 P HA 0.360 nan 4.420 nan 0.000 0.277 233 P C -0.675 176.484 177.300 -0.236 0.000 1.276 233 P CA -0.492 62.189 63.100 -0.698 0.000 0.788 233 P CB 0.141 31.422 31.700 -0.699 0.000 1.114 234 A N -0.828 121.912 122.820 -0.133 0.000 2.492 234 A HA 0.399 4.719 4.320 0.000 0.000 0.236 234 A C 1.288 178.843 177.584 -0.049 0.000 1.078 234 A CA 0.898 52.899 52.037 -0.061 0.000 0.773 234 A CB -1.555 17.430 19.000 -0.026 0.000 1.023 234 A HN 0.918 nan 8.150 nan 0.000 0.504 235 G N -0.571 108.205 108.800 -0.041 0.000 2.148 235 G HA2 0.023 3.984 3.960 0.000 0.000 0.203 235 G HA3 0.023 3.984 3.960 0.000 0.000 0.203 235 G C 0.340 175.210 174.900 -0.048 0.000 0.993 235 G CA 0.294 45.387 45.100 -0.012 0.000 0.661 235 G HN 2.239 nan 8.290 nan 0.000 0.518 236 V N -0.742 119.054 119.914 -0.196 0.000 2.928 236 V HA 0.659 4.779 4.120 0.000 0.000 0.307 236 V C 0.925 176.544 176.094 -0.792 0.000 1.105 236 V CA 0.808 62.765 62.300 -0.572 0.000 1.223 236 V CB 1.374 32.983 31.823 -0.357 0.000 0.930 236 V HN 1.803 nan 8.190 nan 0.000 0.499 237 G N 3.203 111.105 108.800 -1.497 0.000 2.550 237 G HA2 0.669 4.629 3.960 0.000 0.000 0.293 237 G HA3 0.669 4.629 3.960 0.000 0.000 0.293 237 G C -3.435 170.868 174.900 -0.995 0.000 1.402 237 G CA -0.888 43.536 45.100 -1.127 0.000 0.784 237 G HN 0.722 nan 8.290 nan 0.000 0.482 238 P HA 0.465 nan 4.420 nan 0.000 0.278 238 P C -0.345 176.982 177.300 0.046 0.000 1.238 238 P CA -0.194 62.852 63.100 -0.090 0.000 0.794 238 P CB 1.377 33.075 31.700 -0.003 0.000 0.955 239 I N -1.307 119.301 120.570 0.063 0.000 2.646 239 I HA 0.670 4.840 4.170 0.000 0.000 0.299 239 I C -0.312 175.820 176.117 0.025 0.000 1.036 239 I CA -0.993 60.344 61.300 0.061 0.000 1.074 239 I CB 2.507 40.549 38.000 0.069 0.000 1.258 239 I HN 0.105 nan 8.210 nan 0.000 0.430 240 E N 2.032 122.241 120.200 0.015 0.000 2.433 240 E HA 0.246 4.596 4.350 0.000 0.000 0.273 240 E C -1.671 174.933 176.600 0.006 0.000 0.950 240 E CA -0.818 55.588 56.400 0.010 0.000 0.796 240 E CB 1.866 31.570 29.700 0.008 0.000 1.330 240 E HN 0.787 nan 8.360 nan 0.000 0.455 241 D N -0.686 119.718 120.400 0.007 0.000 2.583 241 D HA 0.197 4.837 4.640 0.000 0.000 0.232 241 D C 1.076 177.375 176.300 -0.001 0.000 1.128 241 D CA 2.347 56.349 54.000 0.005 0.000 0.859 241 D CB 0.173 40.976 40.800 0.006 0.000 1.169 241 D HN 0.629 nan 8.370 nan 0.000 0.481 242 G N 3.031 111.828 108.800 -0.004 0.000 2.213 242 G HA2 -0.240 3.720 3.960 0.000 0.000 0.236 242 G HA3 -0.240 3.720 3.960 0.000 0.000 0.236 242 G C 0.118 175.008 174.900 -0.017 0.000 0.991 242 G CA 0.116 45.210 45.100 -0.010 0.000 0.629 242 G HN 0.627 nan 8.290 nan 0.000 0.517 243 D N 0.996 121.385 120.400 -0.019 0.000 2.344 243 D HA 0.566 5.206 4.640 0.000 0.000 0.244 243 D C 0.332 176.607 176.300 -0.042 0.000 1.134 243 D CA 0.735 54.716 54.000 -0.032 0.000 0.930 243 D CB 1.071 41.853 40.800 -0.029 0.000 1.175 243 D HN 0.110 nan 8.370 nan 0.000 0.437 244 T N 0.265 114.782 114.554 -0.061 0.000 2.824 244 T HA 0.412 4.762 4.350 0.000 0.000 0.282 244 T C -0.722 173.908 174.700 -0.116 0.000 0.993 244 T CA -0.643 61.413 62.100 -0.074 0.000 0.967 244 T CB 1.770 70.598 68.868 -0.067 0.000 0.960 244 T HN 0.103 nan 8.240 nan 0.000 0.441 245 V N 3.041 122.878 119.914 -0.129 0.000 2.448 245 V HA 0.744 4.864 4.120 0.000 0.000 0.295 245 V C -0.772 175.217 176.094 -0.175 0.000 1.025 245 V CA -0.203 61.975 62.300 -0.204 0.000 0.859 245 V CB 1.722 33.404 31.823 -0.234 0.000 0.988 245 V HN 0.910 nan 8.190 nan 0.000 0.431 246 S N 7.359 122.939 115.700 -0.201 0.000 2.552 246 S HA 0.677 5.147 4.470 0.000 0.000 0.314 246 S C -0.652 173.847 174.600 -0.168 0.000 1.099 246 S CA -0.346 57.760 58.200 -0.157 0.000 1.070 246 S CB 1.262 64.383 63.200 -0.132 0.000 0.998 246 S HN 0.653 nan 8.310 nan 0.000 0.474 247 I N 2.709 123.201 120.570 -0.130 0.000 2.378 247 I HA 0.373 4.543 4.170 0.000 0.000 0.291 247 I C -0.087 175.983 176.117 -0.078 0.000 0.992 247 I CA -0.241 60.997 61.300 -0.102 0.000 1.154 247 I CB 1.935 39.894 38.000 -0.068 0.000 1.315 247 I HN 0.395 nan 8.210 nan 0.000 0.448 248 T N 7.033 121.551 114.554 -0.060 0.000 2.792 248 T HA 0.631 4.981 4.350 0.000 0.000 0.280 248 T C -0.217 174.482 174.700 -0.000 0.000 0.990 248 T CA -0.339 61.741 62.100 -0.034 0.000 0.960 248 T CB 1.056 69.904 68.868 -0.033 0.000 0.939 248 T HN 0.262 nan 8.240 nan 0.000 0.439 249 I N 2.300 122.881 120.570 0.019 0.000 2.406 249 I HA 0.310 4.480 4.170 0.000 0.000 0.290 249 I C 0.607 176.760 176.117 0.060 0.000 0.999 249 I CA -0.927 60.399 61.300 0.044 0.000 1.124 249 I CB 1.798 39.831 38.000 0.055 0.000 1.289 249 I HN 0.626 nan 8.210 nan 0.000 0.441 250 E N 4.790 125.024 120.200 0.057 0.000 2.529 250 E HA 0.032 4.382 4.350 0.000 0.000 0.259 250 E C 1.166 177.809 176.600 0.071 0.000 0.966 250 E CA 1.155 57.591 56.400 0.061 0.000 0.937 250 E CB 0.400 30.130 29.700 0.049 0.000 0.923 250 E HN 0.923 nan 8.360 nan 0.000 0.468 251 G N 3.706 112.558 108.800 0.086 0.000 2.179 251 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 251 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 251 G C 0.651 175.646 174.900 0.158 0.000 0.977 251 G CA 0.578 45.740 45.100 0.102 0.000 0.641 251 G HN 0.575 nan 8.290 nan 0.000 0.533 252 I N -0.986 119.692 120.570 0.180 0.000 3.632 252 I HA 0.574 4.744 4.170 0.000 0.000 0.246 252 I C 1.549 177.874 176.117 0.346 0.000 1.125 252 I CA 0.703 62.163 61.300 0.266 0.000 1.519 252 I CB 0.543 38.654 38.000 0.186 0.000 1.555 252 I HN 0.781 nan 8.210 nan 0.000 0.452 253 G N 0.417 109.316 108.800 0.166 0.000 2.334 253 G HA2 0.119 4.079 3.960 0.000 0.000 0.249 253 G HA3 0.119 4.079 3.960 0.000 0.000 0.249 253 G C -1.187 173.691 174.900 -0.037 0.000 1.327 253 G CA -0.448 44.714 45.100 0.103 0.000 0.979 253 G HN 0.013 nan 8.290 nan 0.000 0.471 254 T N 0.701 115.174 114.554 -0.135 0.000 2.879 254 T HA 0.556 4.907 4.350 0.000 0.000 0.290 254 T C -1.096 173.480 174.700 -0.206 0.000 0.993 254 T CA -0.275 61.746 62.100 -0.132 0.000 0.975 254 T CB 1.702 70.519 68.868 -0.086 0.000 0.981 254 T HN 0.928 nan 8.240 nan 0.000 0.439 255 L N 3.934 125.059 121.223 -0.164 0.000 2.265 255 L HA 0.671 5.011 4.340 0.000 0.000 0.289 255 L C -0.441 176.357 176.870 -0.120 0.000 1.033 255 L CA 0.343 55.090 54.840 -0.156 0.000 0.814 255 L CB 0.854 42.841 42.059 -0.119 0.000 1.203 255 L HN 0.609 nan 8.230 nan 0.000 0.423 256 T N 4.414 118.901 114.554 -0.112 0.000 2.824 256 T HA 0.596 4.946 4.350 0.000 0.000 0.282 256 T C -0.884 173.772 174.700 -0.072 0.000 0.993 256 T CA -0.603 61.441 62.100 -0.093 0.000 0.967 256 T CB 0.998 69.815 68.868 -0.086 0.000 0.960 256 T HN 0.651 nan 8.240 nan 0.000 0.441 257 N N 3.059 121.720 118.700 -0.065 0.000 2.336 257 N HA 0.512 5.252 4.740 0.000 0.000 0.290 257 N C -2.872 172.613 175.510 -0.042 0.000 1.058 257 N CA -1.467 51.557 53.050 -0.044 0.000 0.865 257 N CB 2.448 40.918 38.487 -0.029 0.000 1.581 257 N HN 0.287 nan 8.380 nan 0.000 0.480 258 P HA 0.238 nan 4.420 nan 0.000 0.274 258 P C -0.920 176.372 177.300 -0.012 0.000 1.256 258 P CA -0.364 62.721 63.100 -0.024 0.000 0.795 258 P CB 0.907 32.597 31.700 -0.017 0.000 1.038 259 V N 0.568 120.476 119.914 -0.010 0.000 2.656 259 V HA 0.496 4.616 4.120 0.000 0.000 0.307 259 V C 0.220 176.319 176.094 0.009 0.000 1.051 259 V CA -0.768 61.534 62.300 0.002 0.000 0.893 259 V CB 1.916 33.736 31.823 -0.005 0.000 0.999 259 V HN 0.529 nan 8.190 nan 0.000 0.426 260 V N 1.984 121.911 119.914 0.022 0.000 2.789 260 V HA 0.718 4.839 4.120 0.000 0.000 0.311 260 V C -0.596 175.516 176.094 0.030 0.000 1.073 260 V CA -1.017 61.296 62.300 0.021 0.000 0.921 260 V CB 1.951 33.786 31.823 0.020 0.000 1.009 260 V HN 0.878 nan 8.190 nan 0.000 0.426 261 R N 2.540 123.053 120.500 0.022 0.000 2.265 261 R HA 0.467 4.807 4.340 0.000 0.000 0.319 261 R C -0.039 176.273 176.300 0.020 0.000 1.006 261 R CA -0.650 55.465 56.100 0.024 0.000 0.880 261 R CB 1.103 31.414 30.300 0.018 0.000 1.077 261 R HN 0.859 nan 8.270 nan 0.000 0.454 262 K N 1.622 122.034 120.400 0.021 0.000 2.485 262 K HA 0.045 4.365 4.320 0.000 0.000 0.277 262 K C 0.759 177.364 176.600 0.010 0.000 0.990 262 K CA 1.192 57.488 56.287 0.014 0.000 0.994 262 K CB 0.572 33.079 32.500 0.012 0.000 0.906 262 K HN 0.954 nan 8.250 nan 0.000 0.488 263 G N 1.306 110.111 108.800 0.008 0.000 2.175 263 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 263 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 263 G C 0.170 175.074 174.900 0.005 0.000 0.982 263 G CA -0.071 45.033 45.100 0.006 0.000 0.641 263 G HN 0.419 nan 8.290 nan 0.000 0.527 264 K N 0.000 120.404 120.400 0.006 0.000 2.780 264 K HA 0.000 4.320 4.320 0.000 0.000 0.191 264 K CA 0.000 56.290 56.287 0.005 0.000 0.838 264 K CB 0.000 32.503 32.500 0.006 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543