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 3hb7_1_F DATA FIRST_RESID 2 DATA SEQUENCE AKHAILVIDX LNDFVGEKAP LRCPGGETII PDLQKIFEWV RGREGDDIHL DATA SEQUENCE VHIQEAHRKN DADFRVRPLH AVKGTWGSDF IPELYPQEDE YIVQKRRHSG DATA SEQUENCE FAHTDLDLYL KEEGIDTVVL TGVWTNVCVR STATDALANA YKVITLSDGT DATA SEQUENCE ASKTEEXHEY GLNDLSIFTK VXTVDQYIQA WE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.770 177.584 0.310 0.000 1.274 2 A CA 0.000 52.162 52.037 0.209 0.000 0.836 2 A CB 0.000 19.139 19.000 0.231 0.000 0.831 3 K N 1.000 121.609 120.400 0.350 0.000 2.426 3 K HA 0.656 4.976 4.320 -0.000 0.000 0.254 3 K C -1.182 175.694 176.600 0.460 0.000 0.936 3 K CA -0.291 56.177 56.287 0.302 0.000 0.801 3 K CB 1.049 33.629 32.500 0.133 0.000 1.139 3 K HN 0.858 nan 8.250 nan 0.000 0.424 4 H N 1.064 120.258 119.070 0.207 0.000 2.569 4 H HA 0.695 5.251 4.556 -0.000 0.000 0.357 4 H C -1.083 174.304 175.328 0.099 0.000 1.153 4 H CA -1.518 54.663 56.048 0.222 0.000 1.193 4 H CB 2.155 32.180 29.762 0.438 0.000 1.602 4 H HN 0.635 nan 8.280 nan 0.000 0.523 5 A N 3.388 126.308 122.820 0.167 0.000 2.330 5 A HA 0.451 4.771 4.320 -0.000 0.000 0.313 5 A C -0.528 177.092 177.584 0.060 0.000 1.124 5 A CA -0.635 51.457 52.037 0.092 0.000 0.774 5 A CB 0.529 19.544 19.000 0.025 0.000 1.198 5 A HN 0.611 nan 8.150 nan 0.000 0.465 6 I N 3.369 123.962 120.570 0.039 0.000 2.315 6 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 6 I C -0.584 175.482 176.117 -0.085 0.000 1.006 6 I CA -0.152 61.138 61.300 -0.017 0.000 1.265 6 I CB 1.060 39.059 38.000 -0.003 0.000 1.387 6 I HN 0.488 nan 8.210 nan 0.000 0.475 7 L N 7.324 128.501 121.223 -0.077 0.000 2.275 7 L HA 0.462 4.802 4.340 -0.000 0.000 0.288 7 L C -0.471 176.354 176.870 -0.074 0.000 1.046 7 L CA -0.881 53.899 54.840 -0.101 0.000 0.805 7 L CB 1.384 43.396 42.059 -0.078 0.000 1.193 7 L HN 0.278 nan 8.230 nan 0.000 0.426 8 V N 5.096 124.950 119.914 -0.100 0.000 2.333 8 V HA 0.395 4.515 4.120 -0.000 0.000 0.274 8 V C 0.176 176.295 176.094 0.043 0.000 1.028 8 V CA -0.264 62.038 62.300 0.003 0.000 0.851 8 V CB 1.372 33.221 31.823 0.043 0.000 1.000 8 V HN 0.523 nan 8.190 nan 0.000 0.456 9 I N 4.473 125.061 120.570 0.031 0.000 2.330 9 I HA 0.485 4.655 4.170 -0.000 0.000 0.289 9 I C -0.126 175.958 176.117 -0.055 0.000 1.001 9 I CA -0.272 61.027 61.300 -0.002 0.000 1.193 9 I CB 1.191 39.177 38.000 -0.023 0.000 1.345 9 I HN 0.597 nan 8.210 nan 0.000 0.461 13 N N 0.190 118.846 118.700 -0.072 0.000 2.289 13 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 13 N C 0.513 176.033 175.510 0.017 0.000 1.016 13 N CA 1.431 54.418 53.050 -0.104 0.000 0.872 13 N CB 0.048 38.251 38.487 -0.472 0.000 0.973 13 N HN 0.568 nan 8.380 nan 0.000 0.433 14 D N -0.998 119.416 120.400 0.024 0.000 2.340 14 D HA 0.074 4.714 4.640 -0.000 0.000 0.220 14 D C 0.814 176.980 176.300 -0.222 0.000 1.039 14 D CA 0.192 54.151 54.000 -0.069 0.000 0.866 14 D CB -0.002 40.743 40.800 -0.091 0.000 0.913 14 D HN 0.243 nan 8.370 nan 0.000 0.523 15 F N -0.547 119.460 119.950 0.096 0.000 2.680 15 F HA 0.161 4.688 4.527 -0.000 0.000 0.290 15 F C 0.713 176.570 175.800 0.095 0.000 1.114 15 F CA -0.026 58.055 58.000 0.136 0.000 1.333 15 F CB 0.860 39.959 39.000 0.165 0.000 1.091 15 F HN -0.319 nan 8.300 nan 0.000 0.606 16 V N 0.181 120.229 119.914 0.224 0.000 2.495 16 V HA 0.818 4.938 4.120 -0.000 0.000 0.298 16 V C 0.166 176.318 176.094 0.096 0.000 1.031 16 V CA -0.562 61.819 62.300 0.137 0.000 0.871 16 V CB 0.809 32.703 31.823 0.119 0.000 0.988 16 V HN 0.381 nan 8.190 nan 0.000 0.432 17 G N 3.211 112.053 108.800 0.070 0.000 2.570 17 G HA2 0.301 4.261 3.960 -0.000 0.000 0.686 17 G HA3 0.301 4.261 3.960 -0.000 0.000 0.686 17 G C 0.204 175.135 174.900 0.052 0.000 1.257 17 G CA 0.447 45.586 45.100 0.063 0.000 0.846 17 G HN 1.074 nan 8.290 nan 0.000 0.627 18 E N 0.157 120.383 120.200 0.044 0.000 2.153 18 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 18 E C 2.209 178.830 176.600 0.036 0.000 0.988 18 E CA 2.039 58.458 56.400 0.032 0.000 0.811 18 E CB -0.444 29.270 29.700 0.025 0.000 0.746 18 E HN 0.804 nan 8.360 nan 0.000 0.466 19 K N -0.254 120.178 120.400 0.053 0.000 2.217 19 K HA 0.241 4.561 4.320 -0.000 0.000 0.202 19 K C 1.342 177.972 176.600 0.051 0.000 1.051 19 K CA 0.333 56.654 56.287 0.056 0.000 0.952 19 K CB -0.056 32.493 32.500 0.082 0.000 0.736 19 K HN 0.400 nan 8.250 nan 0.000 0.453 20 A N 2.292 125.143 122.820 0.051 0.000 2.511 20 A HA 0.089 4.409 4.320 -0.000 0.000 0.242 20 A C -1.699 175.882 177.584 -0.004 0.000 1.069 20 A CA -1.060 50.993 52.037 0.026 0.000 0.763 20 A CB 0.091 19.111 19.000 0.034 0.000 1.001 20 A HN -0.010 nan 8.150 nan 0.000 0.498 21 P HA -0.040 nan 4.420 nan 0.000 0.218 21 P C 0.331 177.587 177.300 -0.073 0.000 1.149 21 P CA 1.093 64.157 63.100 -0.061 0.000 0.817 21 P CB 0.128 31.779 31.700 -0.083 0.000 0.785 22 L N -1.057 120.083 121.223 -0.139 0.000 3.096 22 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 22 L C 0.728 177.731 176.870 0.221 0.000 1.311 22 L CA -0.692 54.144 54.840 -0.008 0.000 0.943 22 L CB 0.134 41.935 42.059 -0.429 0.000 1.348 22 L HN -0.127 nan 8.230 nan 0.000 0.562 23 R N 0.289 120.858 120.500 0.114 0.000 2.570 23 R HA 0.155 4.495 4.340 -0.000 0.000 0.277 23 R C -1.005 175.307 176.300 0.020 0.000 1.039 23 R CA 0.151 56.301 56.100 0.084 0.000 1.065 23 R CB 0.632 30.951 30.300 0.032 0.000 0.964 23 R HN 0.293 nan 8.270 nan 0.000 0.428 24 C N 7.839 127.141 119.300 0.004 0.000 2.316 24 C HA 0.299 4.759 4.460 -0.000 0.000 0.324 24 C C -1.305 173.628 174.990 -0.094 0.000 1.226 24 C CA -1.523 57.410 59.018 -0.142 0.000 1.450 24 C CB 1.606 29.248 27.740 -0.163 0.000 2.123 24 C HN 0.745 nan 8.230 nan 0.000 0.454 25 P HA -0.059 nan 4.420 nan 0.000 0.218 25 P C 1.637 178.880 177.300 -0.094 0.000 1.149 25 P CA 1.434 64.487 63.100 -0.080 0.000 0.817 25 P CB 0.198 31.848 31.700 -0.083 0.000 0.785 26 G N -0.219 108.495 108.800 -0.143 0.000 2.432 26 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 26 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 26 G C 1.785 176.606 174.900 -0.132 0.000 1.135 26 G CA 0.896 45.895 45.100 -0.169 0.000 0.767 26 G HN 0.352 nan 8.290 nan 0.000 0.550 27 G N 0.610 109.351 108.800 -0.098 0.000 2.422 27 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 27 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 27 G C 1.598 176.478 174.900 -0.034 0.000 1.146 27 G CA 1.146 46.218 45.100 -0.048 0.000 0.769 27 G HN 0.511 nan 8.290 nan 0.000 0.547 28 E N -0.494 119.687 120.200 -0.030 0.000 2.077 28 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 28 E C 2.634 179.212 176.600 -0.036 0.000 0.989 28 E CA 1.414 57.801 56.400 -0.021 0.000 0.800 28 E CB -0.237 29.455 29.700 -0.015 0.000 0.746 28 E HN 0.391 nan 8.360 nan 0.000 0.452 29 T N 0.564 115.086 114.554 -0.053 0.000 2.915 29 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 29 T C 1.798 176.462 174.700 -0.059 0.000 1.071 29 T CA 1.094 63.160 62.100 -0.056 0.000 1.132 29 T CB -0.356 68.473 68.868 -0.064 0.000 0.878 29 T HN 0.343 nan 8.240 nan 0.000 0.479 30 I N -2.000 118.529 120.570 -0.069 0.000 3.428 30 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 30 I C 2.031 178.113 176.117 -0.058 0.000 1.287 30 I CA 0.467 61.728 61.300 -0.064 0.000 1.396 30 I CB -0.541 37.417 38.000 -0.070 0.000 1.062 30 I HN 0.153 nan 8.210 nan 0.000 0.471 31 I N 1.986 122.520 120.570 -0.059 0.000 2.286 31 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 31 I C -0.225 175.841 176.117 -0.086 0.000 1.115 31 I CA 1.599 62.853 61.300 -0.077 0.000 1.392 31 I CB -1.158 36.806 38.000 -0.060 0.000 1.065 31 I HN 0.230 nan 8.210 nan 0.000 0.418 32 P HA -0.133 nan 4.420 nan 0.000 0.217 32 P C 1.021 178.299 177.300 -0.037 0.000 1.150 32 P CA 1.371 64.445 63.100 -0.043 0.000 0.832 32 P CB -0.033 31.651 31.700 -0.027 0.000 0.787 33 D N -0.703 119.677 120.400 -0.033 0.000 2.144 33 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 33 D C 2.035 178.331 176.300 -0.007 0.000 0.984 33 D CA 1.007 54.998 54.000 -0.015 0.000 0.834 33 D CB -0.445 40.348 40.800 -0.012 0.000 0.955 33 D HN 0.182 nan 8.370 nan 0.000 0.465 34 L N 0.643 121.834 121.223 -0.053 0.000 2.083 34 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 34 L C 2.575 179.327 176.870 -0.197 0.000 1.083 34 L CA 1.075 55.859 54.840 -0.094 0.000 0.752 34 L CB -0.450 41.502 42.059 -0.179 0.000 0.899 34 L HN 0.009 nan 8.230 nan 0.000 0.433 35 Q N -0.124 119.543 119.800 -0.221 0.000 2.124 35 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 35 Q C 2.293 178.326 176.000 0.056 0.000 0.977 35 Q CA 1.339 57.049 55.803 -0.155 0.000 0.850 35 Q CB -0.058 28.622 28.738 -0.098 0.000 0.901 35 Q HN 0.332 nan 8.270 nan 0.000 0.429 36 K N 0.810 121.245 120.400 0.059 0.000 2.057 36 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 36 K C 1.981 178.707 176.600 0.211 0.000 1.049 36 K CA 0.912 57.264 56.287 0.108 0.000 0.931 36 K CB -0.020 32.512 32.500 0.053 0.000 0.714 36 K HN 0.198 nan 8.250 nan 0.000 0.440 37 I N 0.753 121.467 120.570 0.239 0.000 2.226 37 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 37 I C 2.133 178.560 176.117 0.518 0.000 1.100 37 I CA 1.374 62.907 61.300 0.389 0.000 1.374 37 I CB -0.560 37.644 38.000 0.340 0.000 1.057 37 I HN 0.186 nan 8.210 nan 0.000 0.413 38 F N 1.510 121.548 119.950 0.147 0.000 2.102 38 F HA -0.264 4.263 4.527 0.000 0.000 0.298 38 F C 2.996 178.856 175.800 0.101 0.000 1.105 38 F CA 1.393 59.455 58.000 0.102 0.000 1.239 38 F CB -0.597 38.447 39.000 0.073 0.000 0.991 38 F HN 0.157 nan 8.300 nan 0.000 0.474 39 E N -0.102 120.293 120.200 0.325 0.000 2.077 39 E HA -0.306 4.044 4.350 -0.000 0.000 0.193 39 E C 1.560 178.282 176.600 0.203 0.000 0.989 39 E CA 1.493 58.019 56.400 0.211 0.000 0.800 39 E CB -1.737 28.068 29.700 0.174 0.000 0.746 39 E HN 0.655 nan 8.360 nan 0.000 0.452 40 W N 0.461 121.800 121.300 0.064 0.000 2.355 40 W HA -0.119 4.541 4.660 0.000 0.000 0.309 40 W C 2.184 178.693 176.519 -0.017 0.000 1.206 40 W CA 1.899 59.260 57.345 0.027 0.000 1.284 40 W CB -0.395 29.091 29.460 0.043 0.000 1.145 40 W HN 0.132 nan 8.180 nan 0.000 0.502 41 V N 1.583 121.401 119.914 -0.161 0.000 2.295 41 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 41 V C 2.526 178.401 176.094 -0.366 0.000 1.049 41 V CA 2.415 64.418 62.300 -0.495 0.000 1.024 41 V CB -0.747 30.923 31.823 -0.254 0.000 0.648 41 V HN 0.153 nan 8.190 nan 0.000 0.447 42 R N -0.042 120.346 120.500 -0.187 0.000 2.096 42 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 42 R C 2.375 178.586 176.300 -0.147 0.000 1.127 42 R CA 1.389 57.401 56.100 -0.146 0.000 0.968 42 R CB -0.769 29.495 30.300 -0.060 0.000 0.861 42 R HN 0.588 nan 8.270 nan 0.000 0.440 43 G N 0.794 109.511 108.800 -0.137 0.000 2.443 43 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 43 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 43 G C 0.599 175.385 174.900 -0.189 0.000 1.131 43 G CA -0.149 44.878 45.100 -0.121 0.000 0.775 43 G HN 0.163 nan 8.290 nan 0.000 0.547 44 R N 0.696 120.997 120.500 -0.332 0.000 2.590 44 R HA 0.188 4.528 4.340 -0.000 0.000 0.274 44 R C -0.321 175.833 176.300 -0.243 0.000 1.061 44 R CA -0.232 55.647 56.100 -0.369 0.000 1.081 44 R CB 0.392 30.315 30.300 -0.629 0.000 0.984 44 R HN 0.162 nan 8.270 nan 0.000 0.448 45 E N 1.127 121.220 120.200 -0.179 0.000 2.344 45 E HA 0.274 4.624 4.350 -0.000 0.000 0.270 45 E C 0.135 176.649 176.600 -0.144 0.000 1.021 45 E CA 1.243 57.566 56.400 -0.129 0.000 0.887 45 E CB 0.945 30.597 29.700 -0.080 0.000 0.997 45 E HN 0.749 nan 8.360 nan 0.000 0.429 46 G N 3.792 112.516 108.800 -0.127 0.000 2.660 46 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.247 46 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.247 46 G C -0.141 174.670 174.900 -0.148 0.000 1.328 46 G CA -0.224 44.806 45.100 -0.115 0.000 0.884 46 G HN 0.595 nan 8.290 nan 0.000 0.531 47 D N -0.207 120.130 120.400 -0.105 0.000 2.501 47 D HA 0.233 4.873 4.640 -0.000 0.000 0.224 47 D C 1.518 177.811 176.300 -0.011 0.000 1.202 47 D CA 0.172 54.126 54.000 -0.077 0.000 0.829 47 D CB 0.135 40.927 40.800 -0.013 0.000 1.023 47 D HN 0.359 nan 8.370 nan 0.000 0.499 48 D N -0.129 120.207 120.400 -0.107 0.000 2.218 48 D HA -0.051 4.589 4.640 -0.000 0.000 0.204 48 D C 0.671 176.891 176.300 -0.133 0.000 0.976 48 D CA 0.882 54.812 54.000 -0.116 0.000 0.853 48 D CB 1.135 41.803 40.800 -0.220 0.000 0.939 48 D HN 0.352 nan 8.370 nan 0.000 0.481 49 I N -0.051 120.405 120.570 -0.189 0.000 2.545 49 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 49 I C -0.203 175.947 176.117 0.056 0.000 1.040 49 I CA -0.626 60.611 61.300 -0.104 0.000 1.068 49 I CB 2.448 40.212 38.000 -0.392 0.000 1.251 49 I HN -0.172 nan 8.210 nan 0.000 0.424 50 H N 5.643 124.665 119.070 -0.080 0.000 2.524 50 H HA 0.527 5.083 4.556 -0.000 0.000 0.353 50 H C -1.003 174.256 175.328 -0.115 0.000 1.136 50 H CA -0.943 55.064 56.048 -0.069 0.000 1.193 50 H CB 2.922 32.707 29.762 0.038 0.000 1.558 50 H HN 0.264 nan 8.280 nan 0.000 0.515 51 L N 3.502 124.662 121.223 -0.105 0.000 2.275 51 L HA 0.331 4.671 4.340 -0.000 0.000 0.288 51 L C -0.696 175.994 176.870 -0.301 0.000 1.046 51 L CA -0.758 53.901 54.840 -0.303 0.000 0.805 51 L CB 1.399 43.153 42.059 -0.508 0.000 1.193 51 L HN 0.282 nan 8.230 nan 0.000 0.426 52 V N 3.154 122.860 119.914 -0.347 0.000 2.531 52 V HA 0.377 4.497 4.120 -0.000 0.000 0.301 52 V C -0.385 175.466 176.094 -0.405 0.000 1.034 52 V CA -0.776 61.350 62.300 -0.290 0.000 0.865 52 V CB 1.781 33.500 31.823 -0.173 0.000 0.995 52 V HN 0.590 nan 8.190 nan 0.000 0.424 53 H N 4.903 123.852 119.070 -0.202 0.000 2.467 53 H HA 0.538 5.094 4.556 -0.000 0.000 0.326 53 H C -0.959 174.338 175.328 -0.052 0.000 1.094 53 H CA -0.400 55.547 56.048 -0.168 0.000 1.253 53 H CB 2.274 31.778 29.762 -0.430 0.000 1.439 53 H HN 0.410 nan 8.280 nan 0.000 0.479 54 I N 3.232 123.874 120.570 0.119 0.000 2.355 54 I HA 0.075 4.245 4.170 -0.000 0.000 0.288 54 I C 0.023 176.211 176.117 0.119 0.000 0.999 54 I CA -0.234 61.103 61.300 0.061 0.000 1.163 54 I CB 1.523 39.508 38.000 -0.025 0.000 1.316 54 I HN 0.527 nan 8.210 nan 0.000 0.454 55 Q N 5.454 125.292 119.800 0.063 0.000 2.330 55 Q HA 0.521 4.861 4.340 -0.000 0.000 0.269 55 Q C -0.724 175.203 176.000 -0.121 0.000 1.022 55 Q CA -0.886 54.866 55.803 -0.084 0.000 0.796 55 Q CB 1.937 30.456 28.738 -0.365 0.000 1.271 55 Q HN 0.493 nan 8.270 nan 0.000 0.450 56 E N 2.349 122.489 120.200 -0.099 0.000 2.415 56 E HA 0.300 4.650 4.350 -0.000 0.000 0.263 56 E C -1.170 175.329 176.600 -0.169 0.000 0.995 56 E CA 0.439 56.766 56.400 -0.121 0.000 0.915 56 E CB 0.791 30.529 29.700 0.064 0.000 0.951 56 E HN 0.656 nan 8.360 nan 0.000 0.449 57 A N 5.112 127.782 122.820 -0.250 0.000 3.266 57 A HA 0.233 4.553 4.320 -0.000 0.000 0.310 57 A C -1.260 176.220 177.584 -0.172 0.000 1.066 57 A CA -0.581 51.355 52.037 -0.168 0.000 0.839 57 A CB -0.085 18.838 19.000 -0.128 0.000 1.192 57 A HN 0.806 nan 8.150 nan 0.000 0.496 58 H N 1.314 120.333 119.070 -0.086 0.000 2.771 58 H HA 0.345 4.901 4.556 -0.000 0.000 0.364 58 H C 1.133 176.421 175.328 -0.067 0.000 1.133 58 H CA 0.561 56.530 56.048 -0.132 0.000 1.423 58 H CB 0.778 30.424 29.762 -0.194 0.000 1.425 58 H HN 0.738 nan 8.280 nan 0.000 0.606 59 R N 0.951 121.474 120.500 0.037 0.000 2.560 59 R HA 0.357 4.697 4.340 -0.000 0.000 0.270 59 R C 1.066 177.430 176.300 0.106 0.000 1.074 59 R CA -0.322 55.800 56.100 0.036 0.000 1.140 59 R CB 0.415 30.709 30.300 -0.010 0.000 1.073 59 R HN 0.644 nan 8.270 nan 0.000 0.527 60 K N 1.418 121.889 120.400 0.119 0.000 2.147 60 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 60 K C 0.991 177.724 176.600 0.222 0.000 1.049 60 K CA 1.824 58.218 56.287 0.178 0.000 0.936 60 K CB -0.804 31.752 32.500 0.093 0.000 0.722 60 K HN 0.692 nan 8.250 nan 0.000 0.446 61 N N 1.239 120.004 118.700 0.109 0.000 2.376 61 N HA 0.049 4.789 4.740 -0.000 0.000 0.249 61 N C -0.943 174.553 175.510 -0.024 0.000 1.140 61 N CA -0.286 52.811 53.050 0.078 0.000 0.870 61 N CB 0.189 38.696 38.487 0.034 0.000 1.124 61 N HN 0.478 nan 8.380 nan 0.000 0.505 62 D N 0.415 120.706 120.400 -0.181 0.000 2.455 62 D HA 0.048 4.688 4.640 -0.000 0.000 0.241 62 D C 0.956 177.015 176.300 -0.402 0.000 1.138 62 D CA 0.008 53.747 54.000 -0.434 0.000 0.877 62 D CB 1.359 41.617 40.800 -0.903 0.000 1.187 62 D HN 0.228 nan 8.370 nan 0.000 0.451 63 A N 3.842 126.517 122.820 -0.242 0.000 2.070 63 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 63 A C 1.695 179.175 177.584 -0.172 0.000 1.159 63 A CA 1.034 52.981 52.037 -0.150 0.000 0.656 63 A CB -0.024 18.918 19.000 -0.097 0.000 0.800 63 A HN 0.551 nan 8.150 nan 0.000 0.453 64 D N -0.904 119.313 120.400 -0.306 0.000 2.263 64 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 64 D C 1.076 177.312 176.300 -0.107 0.000 0.971 64 D CA 0.812 54.670 54.000 -0.236 0.000 0.867 64 D CB -0.274 40.362 40.800 -0.274 0.000 0.929 64 D HN 0.437 nan 8.370 nan 0.000 0.492 65 F N 0.355 120.228 119.950 -0.127 0.000 2.546 65 F HA 0.038 4.565 4.527 0.000 0.000 0.298 65 F C 2.650 178.420 175.800 -0.049 0.000 1.120 65 F CA 0.524 58.465 58.000 -0.098 0.000 1.456 65 F CB -1.264 37.672 39.000 -0.108 0.000 1.088 65 F HN -0.007 nan 8.300 nan 0.000 0.572 66 R N -0.103 120.463 120.500 0.109 0.000 2.120 66 R HA 0.035 4.375 4.340 -0.000 0.000 0.234 66 R C 2.140 178.474 176.300 0.058 0.000 1.123 66 R CA 1.726 57.864 56.100 0.064 0.000 0.975 66 R CB -1.474 28.843 30.300 0.029 0.000 0.866 66 R HN 0.295 nan 8.270 nan 0.000 0.446 67 V N 0.042 119.992 119.914 0.060 0.000 3.556 67 V HA 0.323 4.443 4.120 -0.000 0.000 0.287 67 V C -0.580 175.557 176.094 0.070 0.000 1.422 67 V CA -0.084 62.249 62.300 0.056 0.000 1.038 67 V CB 0.139 31.989 31.823 0.045 0.000 0.850 67 V HN 0.550 nan 8.190 nan 0.000 0.437 68 R N 1.894 122.457 120.500 0.105 0.000 2.807 68 R HA 0.532 4.872 4.340 -0.000 0.000 0.276 68 R C -2.894 173.485 176.300 0.131 0.000 0.979 68 R CA -2.374 53.794 56.100 0.114 0.000 0.928 68 R CB 0.733 31.130 30.300 0.162 0.000 1.191 68 R HN 0.020 nan 8.270 nan 0.000 0.471 69 P HA 0.072 nan 4.420 nan 0.000 0.271 69 P C -0.005 177.264 177.300 -0.051 0.000 1.218 69 P CA -0.444 62.644 63.100 -0.020 0.000 0.780 69 P CB 0.879 32.552 31.700 -0.045 0.000 0.901 70 L N 4.468 125.464 121.223 -0.379 0.000 2.499 70 L HA 0.116 4.456 4.340 -0.000 0.000 0.273 70 L C 0.089 176.801 176.870 -0.264 0.000 1.195 70 L CA 0.245 54.548 54.840 -0.895 0.000 0.882 70 L CB -0.378 41.167 42.059 -0.856 0.000 1.133 70 L HN 0.685 nan 8.230 nan 0.000 0.483 71 H N 2.851 121.788 119.070 -0.221 0.000 3.064 71 H HA 0.583 5.139 4.556 0.000 0.000 0.352 71 H C -0.087 175.355 175.328 0.191 0.000 1.260 71 H CA -0.658 55.372 56.048 -0.030 0.000 1.160 71 H CB 1.138 30.845 29.762 -0.092 0.000 1.879 71 H HN 0.847 nan 8.280 nan 0.000 0.544 72 A N 0.838 123.709 122.820 0.084 0.000 2.745 72 A HA -0.154 4.166 4.320 -0.000 0.000 0.296 72 A C 0.138 177.772 177.584 0.085 0.000 1.500 72 A CA 0.699 52.784 52.037 0.081 0.000 0.766 72 A CB -2.554 16.549 19.000 0.171 0.000 1.030 72 A HN 0.638 nan 8.150 nan 0.000 0.489 73 V N 0.824 120.803 119.914 0.107 0.000 2.763 73 V HA 0.075 4.195 4.120 -0.000 0.000 0.306 73 V C 1.252 177.384 176.094 0.063 0.000 1.059 73 V CA 0.673 63.057 62.300 0.139 0.000 1.138 73 V CB 1.174 33.073 31.823 0.127 0.000 0.940 73 V HN 0.661 nan 8.190 nan 0.000 0.489 74 K N 3.111 123.539 120.400 0.046 0.000 2.451 74 K HA 0.278 4.598 4.320 -0.000 0.000 0.280 74 K C 1.182 177.790 176.600 0.013 0.000 1.020 74 K CA 0.921 57.209 56.287 0.003 0.000 1.008 74 K CB 0.038 32.532 32.500 -0.010 0.000 0.917 74 K HN 1.052 nan 8.250 nan 0.000 0.478 75 G N 2.313 111.113 108.800 -0.000 0.000 2.225 75 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 75 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 75 G C 0.266 175.193 174.900 0.046 0.000 0.988 75 G CA 0.599 45.710 45.100 0.019 0.000 0.625 75 G HN 0.861 nan 8.290 nan 0.000 0.527 76 T N -2.875 111.710 114.554 0.051 0.000 2.816 76 T HA 0.380 4.730 4.350 -0.000 0.000 0.282 76 T C 1.239 176.015 174.700 0.125 0.000 0.993 76 T CA 0.434 62.593 62.100 0.098 0.000 0.994 76 T CB 1.265 70.190 68.868 0.094 0.000 1.025 76 T HN 0.704 nan 8.240 nan 0.000 0.529 77 W N 1.502 122.809 121.300 0.011 0.000 2.363 77 W HA -0.043 4.616 4.660 -0.000 0.000 0.296 77 W C 1.932 178.466 176.519 0.024 0.000 1.212 77 W CA 1.378 58.734 57.345 0.019 0.000 1.260 77 W CB -0.919 28.551 29.460 0.016 0.000 1.131 77 W HN 0.940 nan 8.180 nan 0.000 0.530 78 G N 0.233 109.061 108.800 0.047 0.000 2.450 78 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.220 78 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.220 78 G C 1.583 176.424 174.900 -0.099 0.000 1.130 78 G CA 1.417 46.496 45.100 -0.035 0.000 0.760 78 G HN 0.360 nan 8.290 nan 0.000 0.557 79 S N -0.376 115.265 115.700 -0.098 0.000 2.524 79 S HA 0.074 4.544 4.470 -0.000 0.000 0.216 79 S C 0.669 175.082 174.600 -0.311 0.000 0.987 79 S CA 0.151 58.269 58.200 -0.135 0.000 0.909 79 S CB -0.134 63.010 63.200 -0.094 0.000 0.781 79 S HN 0.270 nan 8.310 nan 0.000 0.521 80 D N 0.708 120.909 120.400 -0.332 0.000 2.382 80 D HA 0.236 4.876 4.640 -0.000 0.000 0.240 80 D C -0.414 175.658 176.300 -0.380 0.000 1.146 80 D CA -0.187 53.594 54.000 -0.364 0.000 0.897 80 D CB 0.260 40.912 40.800 -0.246 0.000 1.197 80 D HN 0.162 nan 8.370 nan 0.000 0.432 81 F N 1.938 121.856 119.950 -0.054 0.000 2.518 81 F HA 0.141 4.668 4.527 -0.000 0.000 0.359 81 F C 1.018 176.872 175.800 0.091 0.000 1.118 81 F CA -0.645 57.334 58.000 -0.035 0.000 1.287 81 F CB -0.099 38.740 39.000 -0.269 0.000 1.132 81 F HN 0.207 nan 8.300 nan 0.000 0.587 82 I N 2.493 123.198 120.570 0.225 0.000 2.754 82 I HA 0.158 4.328 4.170 -0.000 0.000 0.285 82 I C -1.676 174.589 176.117 0.246 0.000 1.166 82 I CA -1.588 59.799 61.300 0.146 0.000 1.417 82 I CB 0.392 38.450 38.000 0.096 0.000 1.382 82 I HN 0.335 nan 8.210 nan 0.000 0.588 83 P HA -0.139 nan 4.420 nan 0.000 0.217 83 P C 1.051 178.426 177.300 0.124 0.000 1.150 83 P CA 1.471 64.639 63.100 0.114 0.000 0.832 83 P CB 0.095 31.819 31.700 0.041 0.000 0.787 84 E N -0.333 119.914 120.200 0.079 0.000 2.265 84 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 84 E C 1.262 177.856 176.600 -0.009 0.000 0.996 84 E CA 0.801 57.216 56.400 0.026 0.000 0.832 84 E CB -0.472 29.222 29.700 -0.010 0.000 0.756 84 E HN 0.297 nan 8.360 nan 0.000 0.491 85 L N 0.128 121.377 121.223 0.043 0.000 3.218 85 L HA 0.264 4.604 4.340 -0.000 0.000 0.279 85 L C -0.466 176.532 176.870 0.214 0.000 1.287 85 L CA -0.607 54.236 54.840 0.005 0.000 1.024 85 L CB 0.228 42.234 42.059 -0.089 0.000 1.409 85 L HN 0.087 nan 8.230 nan 0.000 0.580 86 Y N 2.290 122.630 120.300 0.067 0.000 2.411 86 Y HA 0.147 4.697 4.550 -0.000 0.000 0.333 86 Y C -1.748 174.071 175.900 -0.135 0.000 1.186 86 Y CA -1.355 56.723 58.100 -0.036 0.000 1.381 86 Y CB 0.777 39.237 38.460 -0.001 0.000 1.273 86 Y HN 0.034 nan 8.280 nan 0.000 0.546 87 P HA 0.066 nan 4.420 nan 0.000 0.271 87 P C -1.129 176.003 177.300 -0.280 0.000 1.216 87 P CA 0.031 62.649 63.100 -0.803 0.000 0.771 87 P CB 0.622 31.555 31.700 -1.278 0.000 0.864 88 Q N 0.966 120.679 119.800 -0.144 0.000 2.185 88 Q HA 0.299 4.639 4.340 -0.000 0.000 0.225 88 Q C 1.899 177.857 176.000 -0.069 0.000 0.983 88 Q CA -0.344 55.425 55.803 -0.056 0.000 0.950 88 Q CB 0.412 29.134 28.738 -0.027 0.000 1.176 88 Q HN 0.486 nan 8.270 nan 0.000 0.510 89 E N 0.773 120.952 120.200 -0.035 0.000 2.085 89 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 89 E C 0.510 177.094 176.600 -0.027 0.000 0.994 89 E CA 1.816 58.201 56.400 -0.026 0.000 0.801 89 E CB -0.117 29.577 29.700 -0.010 0.000 0.743 89 E HN 0.513 nan 8.360 nan 0.000 0.453 90 D N 0.349 120.733 120.400 -0.027 0.000 2.894 90 D HA 0.207 4.847 4.640 -0.000 0.000 0.273 90 D C -0.894 175.405 176.300 -0.002 0.000 1.328 90 D CA -0.068 53.928 54.000 -0.005 0.000 0.845 90 D CB 0.110 40.907 40.800 -0.004 0.000 1.072 90 D HN 0.525 nan 8.370 nan 0.000 0.484 91 E N 0.444 120.633 120.200 -0.018 0.000 2.133 91 E HA 0.131 4.481 4.350 -0.000 0.000 0.274 91 E C -0.576 176.042 176.600 0.031 0.000 0.930 91 E CA -0.798 55.604 56.400 0.003 0.000 0.770 91 E CB 1.689 31.395 29.700 0.010 0.000 1.104 91 E HN 0.085 nan 8.360 nan 0.000 0.403 92 Y N 3.179 123.404 120.300 -0.125 0.000 2.597 92 Y HA 0.104 4.653 4.550 -0.000 0.000 0.336 92 Y C -0.222 175.568 175.900 -0.184 0.000 1.216 92 Y CA 0.407 58.370 58.100 -0.230 0.000 1.463 92 Y CB 0.413 38.504 38.460 -0.614 0.000 1.303 92 Y HN 0.412 nan 8.280 nan 0.000 0.576 93 I N 5.631 125.803 120.570 -0.664 0.000 2.465 93 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 93 I C -1.225 174.583 176.117 -0.514 0.000 1.014 93 I CA -1.063 59.995 61.300 -0.403 0.000 1.093 93 I CB 1.772 39.625 38.000 -0.245 0.000 1.267 93 I HN 0.187 nan 8.210 nan 0.000 0.431 94 V N 5.801 125.574 119.914 -0.236 0.000 2.448 94 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 94 V C -0.357 175.679 176.094 -0.098 0.000 1.025 94 V CA -0.666 61.532 62.300 -0.170 0.000 0.859 94 V CB 1.653 33.405 31.823 -0.119 0.000 0.988 94 V HN 0.691 nan 8.190 nan 0.000 0.431 95 Q N 4.130 123.871 119.800 -0.097 0.000 2.271 95 Q HA 0.619 4.959 4.340 -0.000 0.000 0.258 95 Q C -0.590 175.360 176.000 -0.083 0.000 0.936 95 Q CA -0.692 55.058 55.803 -0.089 0.000 0.909 95 Q CB 2.310 30.994 28.738 -0.090 0.000 1.253 95 Q HN 0.837 nan 8.270 nan 0.000 0.440 96 K N 0.593 120.930 120.400 -0.104 0.000 2.443 96 K HA 0.586 4.906 4.320 -0.000 0.000 0.251 96 K C -0.210 176.279 176.600 -0.186 0.000 0.972 96 K CA -0.963 55.266 56.287 -0.097 0.000 0.833 96 K CB 1.940 34.400 32.500 -0.066 0.000 1.317 96 K HN 0.363 nan 8.250 nan 0.000 0.441 97 R N 0.124 120.532 120.500 -0.153 0.000 2.509 97 R HA 0.272 4.612 4.340 -0.000 0.000 0.297 97 R C -0.018 176.211 176.300 -0.118 0.000 0.951 97 R CA -0.515 55.435 56.100 -0.250 0.000 1.103 97 R CB 0.647 30.876 30.300 -0.119 0.000 1.283 97 R HN 0.360 nan 8.270 nan 0.000 0.534 98 R N -0.958 119.519 120.500 -0.037 0.000 2.922 98 R HA 0.308 4.648 4.340 -0.000 0.000 0.256 98 R C 0.666 176.998 176.300 0.053 0.000 1.138 98 R CA -0.748 55.348 56.100 -0.007 0.000 0.995 98 R CB 0.393 30.712 30.300 0.031 0.000 1.226 98 R HN 0.076 nan 8.270 nan 0.000 0.481 99 H N -0.498 118.612 119.070 0.067 0.000 2.321 99 H HA -0.032 4.525 4.556 0.000 0.000 0.300 99 H C 0.654 176.010 175.328 0.047 0.000 1.087 99 H CA 1.324 57.404 56.048 0.054 0.000 1.319 99 H CB 0.209 30.002 29.762 0.052 0.000 1.379 99 H HN 0.283 nan 8.280 nan 0.000 0.501 100 S N 0.013 115.828 115.700 0.192 0.000 2.565 100 S HA 0.122 4.592 4.470 -0.000 0.000 0.276 100 S C 1.669 176.335 174.600 0.111 0.000 1.326 100 S CA -0.207 58.091 58.200 0.164 0.000 1.045 100 S CB 1.257 64.566 63.200 0.181 0.000 0.918 100 S HN 0.460 nan 8.310 nan 0.000 0.505 101 G N 2.905 111.758 108.800 0.088 0.000 2.470 101 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.220 101 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.220 101 G C 0.789 175.597 174.900 -0.153 0.000 1.121 101 G CA 0.530 45.590 45.100 -0.067 0.000 0.766 101 G HN 0.735 nan 8.290 nan 0.000 0.553 102 F N 1.216 121.163 119.950 -0.004 0.000 2.569 102 F HA 0.423 4.950 4.527 -0.000 0.000 0.295 102 F C 1.919 177.689 175.800 -0.050 0.000 1.115 102 F CA -0.079 57.915 58.000 -0.010 0.000 1.450 102 F CB 0.282 39.282 39.000 0.001 0.000 1.107 102 F HN 0.104 nan 8.300 nan 0.000 0.563 103 A N -0.384 122.478 122.820 0.069 0.000 2.395 103 A HA 0.299 4.619 4.320 -0.000 0.000 0.286 103 A C -0.162 177.340 177.584 -0.137 0.000 1.193 103 A CA -0.129 51.814 52.037 -0.156 0.000 0.852 103 A CB -1.147 17.744 19.000 -0.182 0.000 1.118 103 A HN 0.707 nan 8.150 nan 0.000 0.524 104 H N 0.402 119.503 119.070 0.052 0.000 2.862 104 H HA -0.183 4.373 4.556 -0.000 0.000 0.290 104 H C 0.586 175.925 175.328 0.019 0.000 1.211 104 H CA 1.221 57.286 56.048 0.028 0.000 1.140 104 H CB -2.175 27.590 29.762 0.005 0.000 1.341 104 H HN 1.018 nan 8.280 nan 0.000 0.392 105 T N -3.006 111.605 114.554 0.095 0.000 2.883 105 T HA 0.332 4.682 4.350 -0.000 0.000 0.284 105 T C 0.767 175.506 174.700 0.064 0.000 1.041 105 T CA -0.348 61.784 62.100 0.055 0.000 1.007 105 T CB 2.261 71.126 68.868 -0.005 0.000 1.220 105 T HN 0.219 nan 8.240 nan 0.000 0.552 106 D N 0.175 120.614 120.400 0.065 0.000 2.388 106 D HA 0.043 4.683 4.640 -0.000 0.000 0.221 106 D C 1.531 177.888 176.300 0.094 0.000 1.133 106 D CA -0.353 53.706 54.000 0.099 0.000 0.831 106 D CB 0.110 40.991 40.800 0.136 0.000 0.962 106 D HN 0.316 nan 8.370 nan 0.000 0.502 107 L N 1.370 122.587 121.223 -0.010 0.000 2.046 107 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 107 L C 1.712 178.564 176.870 -0.030 0.000 1.077 107 L CA 2.009 56.776 54.840 -0.122 0.000 0.747 107 L CB -0.837 40.920 42.059 -0.503 0.000 0.896 107 L HN -0.067 nan 8.230 nan 0.000 0.432 108 D N -0.985 119.474 120.400 0.098 0.000 2.117 108 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 108 D C 2.145 178.571 176.300 0.211 0.000 0.987 108 D CA 1.418 55.602 54.000 0.307 0.000 0.829 108 D CB -0.165 40.892 40.800 0.429 0.000 0.961 108 D HN 0.315 nan 8.370 nan 0.000 0.460 109 L N -0.373 120.938 121.223 0.147 0.000 2.046 109 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 109 L C 2.131 179.034 176.870 0.056 0.000 1.077 109 L CA 1.621 56.519 54.840 0.096 0.000 0.747 109 L CB -1.038 41.071 42.059 0.085 0.000 0.896 109 L HN 0.204 nan 8.230 nan 0.000 0.432 110 Y N -1.121 119.137 120.300 -0.070 0.000 2.181 110 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 110 Y C 2.180 178.000 175.900 -0.132 0.000 1.146 110 Y CA 1.637 59.625 58.100 -0.186 0.000 1.164 110 Y CB -0.134 38.134 38.460 -0.319 0.000 0.982 110 Y HN 0.152 nan 8.280 nan 0.000 0.515 111 L N 1.047 122.277 121.223 0.012 0.000 2.046 111 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 111 L C 2.197 179.071 176.870 0.007 0.000 1.077 111 L CA 1.710 56.528 54.840 -0.037 0.000 0.747 111 L CB -1.151 40.891 42.059 -0.028 0.000 0.896 111 L HN 0.267 nan 8.230 nan 0.000 0.432 112 K N -0.554 119.890 120.400 0.073 0.000 2.097 112 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 112 K C 1.946 178.511 176.600 -0.059 0.000 1.049 112 K CA 1.240 57.551 56.287 0.041 0.000 0.933 112 K CB -0.120 32.411 32.500 0.052 0.000 0.717 112 K HN 0.404 nan 8.250 nan 0.000 0.442 113 E N 0.772 120.892 120.200 -0.133 0.000 2.110 113 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 113 E C 1.552 178.016 176.600 -0.227 0.000 0.988 113 E CA 0.871 57.164 56.400 -0.178 0.000 0.804 113 E CB 0.221 29.782 29.700 -0.232 0.000 0.745 113 E HN 0.208 nan 8.360 nan 0.000 0.458 114 E N -0.649 119.339 120.200 -0.353 0.000 2.489 114 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 114 E C 0.710 177.181 176.600 -0.214 0.000 1.057 114 E CA 0.504 56.694 56.400 -0.351 0.000 0.866 114 E CB 0.713 30.028 29.700 -0.641 0.000 0.916 114 E HN 0.326 nan 8.360 nan 0.000 0.500 115 G N 2.181 110.901 108.800 -0.133 0.000 2.314 115 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.292 115 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.292 115 G C 0.102 174.991 174.900 -0.019 0.000 1.059 115 G CA 0.188 45.257 45.100 -0.052 0.000 0.982 115 G HN 0.251 nan 8.290 nan 0.000 0.505 116 I N 0.320 120.886 120.570 -0.007 0.000 2.353 116 I HA 0.324 4.494 4.170 -0.000 0.000 0.293 116 I C 1.160 177.400 176.117 0.204 0.000 0.992 116 I CA -0.225 61.104 61.300 0.049 0.000 1.268 116 I CB 1.343 39.313 38.000 -0.050 0.000 1.387 116 I HN 0.360 nan 8.210 nan 0.000 0.478 117 D N 1.877 122.398 120.400 0.201 0.000 2.366 117 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 117 D C 0.009 176.457 176.300 0.248 0.000 1.022 117 D CA 0.169 54.305 54.000 0.226 0.000 0.868 117 D CB 0.403 41.289 40.800 0.144 0.000 0.953 117 D HN 0.315 nan 8.370 nan 0.000 0.514 118 T N 0.568 115.211 114.554 0.149 0.000 2.881 118 T HA 0.521 4.871 4.350 -0.000 0.000 0.290 118 T C -0.654 174.015 174.700 -0.051 0.000 1.000 118 T CA -0.861 61.233 62.100 -0.009 0.000 0.978 118 T CB 2.261 70.927 68.868 -0.335 0.000 0.997 118 T HN 0.114 nan 8.240 nan 0.000 0.443 119 V N 1.221 121.115 119.914 -0.033 0.000 2.483 119 V HA 0.914 5.034 4.120 -0.000 0.000 0.295 119 V C -0.105 175.961 176.094 -0.047 0.000 1.035 119 V CA -0.893 61.382 62.300 -0.042 0.000 0.896 119 V CB 1.429 33.234 31.823 -0.029 0.000 0.986 119 V HN 0.721 nan 8.190 nan 0.000 0.447 120 V N 6.611 126.494 119.914 -0.053 0.000 2.409 120 V HA 0.656 4.776 4.120 -0.000 0.000 0.291 120 V C -0.883 175.165 176.094 -0.077 0.000 1.020 120 V CA -0.538 61.705 62.300 -0.095 0.000 0.848 120 V CB 1.323 33.024 31.823 -0.203 0.000 0.990 120 V HN 0.850 nan 8.190 nan 0.000 0.430 121 L N 6.755 127.942 121.223 -0.060 0.000 2.289 121 L HA 0.801 5.141 4.340 -0.000 0.000 0.285 121 L C 0.623 177.478 176.870 -0.025 0.000 1.049 121 L CA 0.570 55.394 54.840 -0.027 0.000 0.804 121 L CB 1.476 43.534 42.059 -0.002 0.000 1.195 121 L HN 1.036 nan 8.230 nan 0.000 0.428 122 T N -0.516 114.036 114.554 -0.004 0.000 2.883 122 T HA 0.940 5.290 4.350 -0.000 0.000 0.296 122 T C -0.001 174.714 174.700 0.025 0.000 1.117 122 T CA -0.176 61.934 62.100 0.016 0.000 1.006 122 T CB 2.008 70.900 68.868 0.040 0.000 1.191 122 T HN 1.164 nan 8.240 nan 0.000 0.508 123 G N -0.247 108.569 108.800 0.027 0.000 2.451 123 G HA2 0.258 4.218 3.960 -0.000 0.000 0.208 123 G HA3 0.258 4.218 3.960 -0.000 0.000 0.208 123 G C -1.215 173.699 174.900 0.024 0.000 1.248 123 G CA -0.261 44.850 45.100 0.019 0.000 0.989 123 G HN 1.560 nan 8.290 nan 0.000 0.559 124 V N -0.418 119.503 119.914 0.012 0.000 3.114 124 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 124 V C -0.903 175.265 176.094 0.124 0.000 1.168 124 V CA -0.787 61.570 62.300 0.095 0.000 1.015 124 V CB 2.042 33.925 31.823 0.100 0.000 1.050 124 V HN 0.829 nan 8.190 nan 0.000 0.433 125 W N 1.750 122.997 121.300 -0.087 0.000 2.202 125 W HA 0.384 5.044 4.660 0.000 0.000 0.332 125 W C 1.611 178.118 176.519 -0.020 0.000 1.263 125 W CA -0.439 56.893 57.345 -0.022 0.000 1.223 125 W CB -0.310 29.153 29.460 0.005 0.000 1.128 125 W HN 0.663 nan 8.180 nan 0.000 0.573 126 T N 1.454 116.138 114.554 0.217 0.000 2.684 126 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 126 T C 1.268 176.020 174.700 0.086 0.000 1.036 126 T CA 2.108 64.282 62.100 0.124 0.000 1.148 126 T CB -0.202 68.739 68.868 0.121 0.000 0.863 126 T HN 0.613 nan 8.240 nan 0.000 0.436 127 N N 0.580 119.341 118.700 0.103 0.000 2.398 127 N HA 0.128 4.868 4.740 -0.000 0.000 0.188 127 N C 1.075 176.654 175.510 0.115 0.000 1.122 127 N CA 0.008 53.116 53.050 0.096 0.000 0.866 127 N CB 0.196 38.716 38.487 0.055 0.000 0.970 127 N HN 0.205 nan 8.380 nan 0.000 0.462 128 V N -0.447 119.525 119.914 0.097 0.000 3.949 128 V HA -0.006 4.114 4.120 -0.000 0.000 0.195 128 V C 2.054 178.082 176.094 -0.110 0.000 1.114 128 V CA -0.019 62.224 62.300 -0.094 0.000 1.384 128 V CB -0.499 31.156 31.823 -0.280 0.000 1.685 128 V HN 0.362 nan 8.190 nan 0.000 0.492 129 C N 0.526 119.764 119.300 -0.104 0.000 2.440 129 C HA -0.058 4.402 4.460 -0.000 0.000 0.278 129 C C 2.767 177.782 174.990 0.042 0.000 1.295 129 C CA 0.758 59.763 59.018 -0.022 0.000 1.738 129 C CB -0.691 27.030 27.740 -0.032 0.000 1.987 129 C HN 0.484 nan 8.230 nan 0.000 0.492 130 V N 1.570 121.515 119.914 0.051 0.000 2.343 130 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 130 V C 2.702 178.847 176.094 0.085 0.000 1.051 130 V CA 2.282 64.620 62.300 0.064 0.000 1.036 130 V CB -0.714 31.146 31.823 0.062 0.000 0.654 130 V HN 0.479 nan 8.190 nan 0.000 0.451 131 R N 0.923 121.476 120.500 0.087 0.000 2.081 131 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 131 R C 2.301 178.693 176.300 0.155 0.000 1.131 131 R CA 2.294 58.468 56.100 0.123 0.000 0.960 131 R CB -0.982 29.387 30.300 0.115 0.000 0.856 131 R HN 0.429 nan 8.270 nan 0.000 0.436 132 S N -0.414 115.359 115.700 0.122 0.000 2.383 132 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 132 S C 1.766 176.459 174.600 0.155 0.000 1.026 132 S CA 1.668 59.949 58.200 0.135 0.000 0.981 132 S CB -0.334 62.957 63.200 0.152 0.000 0.818 132 S HN 0.549 nan 8.310 nan 0.000 0.472 133 T N 2.322 116.980 114.554 0.172 0.000 2.788 133 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 133 T C 2.126 176.966 174.700 0.234 0.000 1.044 133 T CA 1.155 63.403 62.100 0.247 0.000 1.139 133 T CB -0.436 68.545 68.868 0.188 0.000 0.867 133 T HN 0.455 nan 8.240 nan 0.000 0.454 134 A N 1.340 124.274 122.820 0.190 0.000 1.902 134 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 134 A C 2.572 180.276 177.584 0.200 0.000 1.181 134 A CA 1.978 54.141 52.037 0.209 0.000 0.623 134 A CB -1.252 17.887 19.000 0.232 0.000 0.818 134 A HN 0.441 nan 8.150 nan 0.000 0.443 135 T N 0.217 114.873 114.554 0.170 0.000 2.746 135 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 135 T C 1.491 176.132 174.700 -0.098 0.000 1.039 135 T CA 1.684 63.775 62.100 -0.015 0.000 1.142 135 T CB -0.431 68.407 68.868 -0.050 0.000 0.866 135 T HN 0.467 nan 8.240 nan 0.000 0.444 136 D N 1.142 121.478 120.400 -0.106 0.000 2.144 136 D HA 0.037 4.677 4.640 -0.000 0.000 0.200 136 D C 2.278 178.206 176.300 -0.621 0.000 0.978 136 D CA 1.045 54.860 54.000 -0.308 0.000 0.833 136 D CB -0.455 40.211 40.800 -0.223 0.000 0.961 136 D HN 0.391 nan 8.370 nan 0.000 0.470 137 A N 0.703 123.226 122.820 -0.494 0.000 1.902 137 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 137 A C 2.256 179.814 177.584 -0.044 0.000 1.181 137 A CA 0.775 52.634 52.037 -0.297 0.000 0.623 137 A CB -0.732 18.311 19.000 0.071 0.000 0.818 137 A HN 0.216 nan 8.150 nan 0.000 0.443 138 L N -0.781 120.422 121.223 -0.033 0.000 2.046 138 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 138 L C 2.994 179.813 176.870 -0.085 0.000 1.077 138 L CA 1.550 56.379 54.840 -0.018 0.000 0.747 138 L CB -0.659 41.386 42.059 -0.023 0.000 0.896 138 L HN 0.475 nan 8.230 nan 0.000 0.432 139 A N -0.582 122.155 122.820 -0.139 0.000 2.070 139 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 139 A C 1.614 179.114 177.584 -0.140 0.000 1.159 139 A CA 1.344 53.297 52.037 -0.141 0.000 0.656 139 A CB -0.389 18.520 19.000 -0.152 0.000 0.800 139 A HN 0.493 nan 8.150 nan 0.000 0.453 140 N N -0.790 117.815 118.700 -0.159 0.000 2.268 140 N HA 0.293 5.033 4.740 -0.000 0.000 0.204 140 N C 0.629 175.987 175.510 -0.253 0.000 1.124 140 N CA 0.822 53.787 53.050 -0.141 0.000 0.838 140 N CB 0.452 38.904 38.487 -0.057 0.000 0.994 140 N HN 0.589 nan 8.380 nan 0.000 0.489 141 A N -0.246 122.462 122.820 -0.187 0.000 2.945 141 A HA -0.255 4.065 4.320 -0.000 0.000 0.251 141 A C -0.604 176.815 177.584 -0.275 0.000 1.355 141 A CA 0.571 52.481 52.037 -0.211 0.000 0.905 141 A CB -2.638 16.227 19.000 -0.224 0.000 1.104 141 A HN 0.352 nan 8.150 nan 0.000 0.733 142 Y N -0.172 120.115 120.300 -0.022 0.000 2.310 142 Y HA 0.538 5.088 4.550 0.000 0.000 0.326 142 Y C 0.967 176.872 175.900 0.008 0.000 1.151 142 Y CA -0.311 57.794 58.100 0.007 0.000 1.195 142 Y CB 0.758 39.242 38.460 0.041 0.000 1.210 142 Y HN 0.299 nan 8.280 nan 0.000 0.483 143 K N 1.311 121.810 120.400 0.166 0.000 2.295 143 K HA 0.450 4.770 4.320 -0.000 0.000 0.270 143 K C -1.144 175.509 176.600 0.088 0.000 1.011 143 K CA -0.236 56.110 56.287 0.097 0.000 0.953 143 K CB 0.597 33.132 32.500 0.058 0.000 0.956 143 K HN 0.353 nan 8.250 nan 0.000 0.477 144 V N 4.277 124.233 119.914 0.069 0.000 2.588 144 V HA 0.462 4.582 4.120 -0.000 0.000 0.304 144 V C -0.369 175.734 176.094 0.015 0.000 1.042 144 V CA -0.822 61.509 62.300 0.052 0.000 0.877 144 V CB 1.397 33.276 31.823 0.093 0.000 0.996 144 V HN 0.597 nan 8.190 nan 0.000 0.425 145 I N 2.896 123.459 120.570 -0.012 0.000 2.509 145 I HA 0.555 4.725 4.170 -0.000 0.000 0.293 145 I C -0.155 175.934 176.117 -0.047 0.000 1.020 145 I CA -0.212 61.074 61.300 -0.023 0.000 1.088 145 I CB 2.529 40.520 38.000 -0.015 0.000 1.267 145 I HN 0.555 nan 8.210 nan 0.000 0.430 146 T N 6.610 121.135 114.554 -0.049 0.000 2.807 146 T HA 0.520 4.870 4.350 -0.000 0.000 0.279 146 T C -0.289 174.384 174.700 -0.045 0.000 0.993 146 T CA -0.512 61.558 62.100 -0.051 0.000 0.970 146 T CB 1.193 70.023 68.868 -0.064 0.000 0.950 146 T HN 0.267 nan 8.240 nan 0.000 0.441 147 L N 3.279 124.477 121.223 -0.040 0.000 2.261 147 L HA 0.246 4.586 4.340 -0.000 0.000 0.289 147 L C 1.823 178.703 176.870 0.017 0.000 1.059 147 L CA -0.531 54.296 54.840 -0.021 0.000 0.816 147 L CB 1.103 43.139 42.059 -0.038 0.000 1.191 147 L HN 0.854 nan 8.230 nan 0.000 0.431 148 S N 0.823 116.538 115.700 0.025 0.000 2.382 148 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 148 S C 1.008 175.678 174.600 0.117 0.000 1.027 148 S CA 1.195 59.431 58.200 0.060 0.000 0.991 148 S CB -0.196 63.023 63.200 0.031 0.000 0.823 148 S HN 0.803 nan 8.310 nan 0.000 0.469 149 D N 0.495 120.930 120.400 0.058 0.000 2.388 149 D HA 0.270 4.910 4.640 -0.000 0.000 0.221 149 D C 1.100 177.403 176.300 0.006 0.000 1.133 149 D CA 0.290 54.307 54.000 0.029 0.000 0.831 149 D CB -0.334 40.474 40.800 0.013 0.000 0.962 149 D HN 0.497 nan 8.370 nan 0.000 0.502 150 G N -0.136 108.677 108.800 0.021 0.000 3.324 150 G HA2 0.227 4.187 3.960 -0.000 0.000 0.251 150 G HA3 0.227 4.187 3.960 -0.000 0.000 0.251 150 G C 0.278 175.188 174.900 0.016 0.000 1.072 150 G CA 0.042 45.149 45.100 0.012 0.000 0.787 150 G HN 0.357 nan 8.290 nan 0.000 0.537 151 T N -2.547 112.030 114.554 0.039 0.000 2.906 151 T HA 0.828 5.178 4.350 -0.000 0.000 0.295 151 T C -0.663 174.018 174.700 -0.032 0.000 1.075 151 T CA -0.378 61.760 62.100 0.064 0.000 1.005 151 T CB 2.624 71.578 68.868 0.144 0.000 1.136 151 T HN 0.834 nan 8.240 nan 0.000 0.498 152 A N 0.513 123.296 122.820 -0.062 0.000 2.601 152 A HA 0.901 5.221 4.320 -0.000 0.000 0.291 152 A C -0.481 177.016 177.584 -0.145 0.000 1.075 152 A CA -0.641 51.230 52.037 -0.276 0.000 0.671 152 A CB 1.412 20.255 19.000 -0.262 0.000 1.277 152 A HN 1.185 nan 8.150 nan 0.000 0.417 153 S N -1.017 114.525 115.700 -0.263 0.000 2.806 153 S HA 0.490 4.960 4.470 -0.000 0.000 0.306 153 S C 0.954 175.165 174.600 -0.650 0.000 1.167 153 S CA 0.165 58.113 58.200 -0.420 0.000 0.847 153 S CB 1.593 64.650 63.200 -0.238 0.000 1.216 153 S HN 0.857 nan 8.310 nan 0.000 0.532 154 K N -0.089 119.660 120.400 -1.084 0.000 2.057 154 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 154 K C 0.578 176.928 176.600 -0.416 0.000 1.049 154 K CA 1.771 57.543 56.287 -0.859 0.000 0.931 154 K CB -0.448 31.392 32.500 -1.101 0.000 0.714 154 K HN 0.745 nan 8.250 nan 0.000 0.440 155 T N -3.299 111.060 114.554 -0.325 0.000 2.916 155 T HA 0.248 4.598 4.350 -0.000 0.000 0.292 155 T C 0.520 175.136 174.700 -0.140 0.000 1.055 155 T CA -0.886 61.106 62.100 -0.179 0.000 1.009 155 T CB 1.840 70.647 68.868 -0.103 0.000 1.118 155 T HN 0.087 nan 8.240 nan 0.000 0.497 156 E N 0.247 120.394 120.200 -0.089 0.000 2.110 156 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 156 E C 1.027 177.622 176.600 -0.009 0.000 0.988 156 E CA 0.830 57.206 56.400 -0.040 0.000 0.804 156 E CB 0.140 29.821 29.700 -0.032 0.000 0.745 156 E HN 0.641 nan 8.360 nan 0.000 0.458 160 E N 0.289 120.350 120.200 -0.232 0.000 2.051 160 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 160 E C 1.766 178.296 176.600 -0.116 0.000 0.991 160 E CA 1.692 57.980 56.400 -0.186 0.000 0.799 160 E CB -0.065 29.615 29.700 -0.034 0.000 0.748 160 E HN 0.661 nan 8.360 nan 0.000 0.449 161 Y N -0.729 119.535 120.300 -0.061 0.000 2.421 161 Y HA 0.157 4.707 4.550 -0.000 0.000 0.292 161 Y C 1.917 177.787 175.900 -0.051 0.000 1.136 161 Y CA 0.968 59.043 58.100 -0.042 0.000 1.255 161 Y CB -1.121 37.334 38.460 -0.009 0.000 0.991 161 Y HN -0.044 nan 8.280 nan 0.000 0.552 162 G N 1.666 110.333 108.800 -0.220 0.000 2.418 162 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 162 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 162 G C 1.667 176.485 174.900 -0.137 0.000 1.158 162 G CA 1.191 46.210 45.100 -0.135 0.000 0.771 162 G HN 0.483 nan 8.290 nan 0.000 0.545 163 L N 0.271 121.350 121.223 -0.240 0.000 2.131 163 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 163 L C 2.745 179.534 176.870 -0.137 0.000 1.092 163 L CA 0.710 55.418 54.840 -0.220 0.000 0.759 163 L CB -0.417 41.470 42.059 -0.286 0.000 0.903 163 L HN 0.257 nan 8.230 nan 0.000 0.435 164 N N 0.103 118.759 118.700 -0.074 0.000 2.084 164 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 164 N C 1.363 176.851 175.510 -0.037 0.000 1.030 164 N CA 1.714 54.746 53.050 -0.030 0.000 0.849 164 N CB -0.008 38.502 38.487 0.038 0.000 1.012 164 N HN 0.314 nan 8.380 nan 0.000 0.423 165 D N 1.034 121.430 120.400 -0.006 0.000 2.117 165 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 165 D C 2.181 178.334 176.300 -0.246 0.000 0.987 165 D CA 0.484 54.483 54.000 -0.001 0.000 0.829 165 D CB -0.309 40.557 40.800 0.110 0.000 0.961 165 D HN 0.256 nan 8.370 nan 0.000 0.460 166 L N 1.046 122.081 121.223 -0.314 0.000 2.083 166 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 166 L C 2.514 179.063 176.870 -0.534 0.000 1.083 166 L CA 1.276 55.779 54.840 -0.562 0.000 0.752 166 L CB -0.478 41.397 42.059 -0.305 0.000 0.899 166 L HN 0.065 nan 8.230 nan 0.000 0.433 167 S N -0.119 115.408 115.700 -0.287 0.000 2.419 167 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 167 S C 1.863 176.374 174.600 -0.148 0.000 1.016 167 S CA 0.866 58.958 58.200 -0.181 0.000 0.974 167 S CB -0.654 62.483 63.200 -0.104 0.000 0.786 167 S HN 0.399 nan 8.310 nan 0.000 0.492 168 I N 0.787 121.266 120.570 -0.152 0.000 2.226 168 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 168 I C 1.928 178.094 176.117 0.082 0.000 1.100 168 I CA 1.546 62.848 61.300 0.002 0.000 1.374 168 I CB -0.369 37.710 38.000 0.132 0.000 1.057 168 I HN 0.502 nan 8.210 nan 0.000 0.413 169 F N -1.644 118.310 119.950 0.006 0.000 2.688 169 F HA 0.473 5.000 4.527 0.000 0.000 0.310 169 F C 0.328 176.132 175.800 0.007 0.000 1.098 169 F CA -0.473 57.530 58.000 0.005 0.000 1.228 169 F CB -0.266 38.736 39.000 0.003 0.000 1.042 169 F HN -0.306 nan 8.300 nan 0.000 0.557 170 T N 1.105 115.571 114.554 -0.147 0.000 2.909 170 T HA 0.248 4.598 4.350 -0.000 0.000 0.299 170 T C -1.297 173.358 174.700 -0.074 0.000 1.073 170 T CA -0.894 61.143 62.100 -0.105 0.000 0.999 170 T CB 2.434 71.165 68.868 -0.228 0.000 1.098 170 T HN 0.126 nan 8.240 nan 0.000 0.477 171 K N 3.133 123.516 120.400 -0.028 0.000 2.316 171 K HA 0.555 4.875 4.320 -0.000 0.000 0.289 171 K C -0.496 176.089 176.600 -0.024 0.000 1.070 171 K CA -0.322 55.955 56.287 -0.015 0.000 0.928 171 K CB 0.302 32.812 32.500 0.017 0.000 1.039 171 K HN 0.300 nan 8.250 nan 0.000 0.480 175 V N 1.096 121.037 119.914 0.044 0.000 2.343 175 V HA -0.116 4.004 4.120 -0.000 0.000 0.247 175 V C 2.392 178.507 176.094 0.036 0.000 1.051 175 V CA 2.374 64.707 62.300 0.055 0.000 1.036 175 V CB -0.743 31.097 31.823 0.028 0.000 0.654 175 V HN 0.925 nan 8.190 nan 0.000 0.451 176 D N -0.523 119.876 120.400 -0.001 0.000 2.117 176 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 176 D C 2.315 178.598 176.300 -0.030 0.000 0.987 176 D CA 1.194 55.170 54.000 -0.041 0.000 0.829 176 D CB -0.175 40.603 40.800 -0.036 0.000 0.961 176 D HN 0.544 nan 8.370 nan 0.000 0.460 177 Q N -0.561 119.250 119.800 0.018 0.000 2.124 177 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 177 Q C 2.054 178.087 176.000 0.054 0.000 0.977 177 Q CA 1.007 56.825 55.803 0.027 0.000 0.850 177 Q CB -0.215 28.549 28.738 0.044 0.000 0.901 177 Q HN 0.375 nan 8.270 nan 0.000 0.429 178 Y N 1.129 121.425 120.300 -0.007 0.000 2.145 178 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 178 Y C 1.867 177.794 175.900 0.045 0.000 1.145 178 Y CA 1.347 59.484 58.100 0.063 0.000 1.148 178 Y CB -0.174 38.348 38.460 0.104 0.000 0.981 178 Y HN -0.000 nan 8.280 nan 0.000 0.507 179 I N 0.125 120.564 120.570 -0.219 0.000 2.226 179 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 179 I C 2.846 178.806 176.117 -0.262 0.000 1.100 179 I CA 1.710 62.659 61.300 -0.585 0.000 1.374 179 I CB -1.024 36.485 38.000 -0.818 0.000 1.057 179 I HN 0.433 nan 8.210 nan 0.000 0.413 180 Q N 0.671 120.378 119.800 -0.155 0.000 2.170 180 Q HA -0.137 4.203 4.340 -0.000 0.000 0.203 180 Q C 2.349 178.313 176.000 -0.060 0.000 0.976 180 Q CA 1.760 57.516 55.803 -0.079 0.000 0.858 180 Q CB -1.113 27.591 28.738 -0.057 0.000 0.907 180 Q HN 0.656 nan 8.270 nan 0.000 0.433 181 A N -1.163 121.598 122.820 -0.099 0.000 2.015 181 A HA -0.000 4.320 4.320 -0.000 0.000 0.219 181 A C 1.964 179.421 177.584 -0.213 0.000 1.163 181 A CA 1.175 53.115 52.037 -0.161 0.000 0.646 181 A CB -0.555 18.320 19.000 -0.207 0.000 0.806 181 A HN 0.802 nan 8.150 nan 0.000 0.448 182 W N 0.847 122.062 121.300 -0.142 0.000 2.480 182 W HA 0.079 4.739 4.660 -0.000 0.000 0.299 182 W C 1.262 177.796 176.519 0.024 0.000 1.187 182 W CA 0.857 58.178 57.345 -0.041 0.000 1.347 182 W CB 0.079 29.599 29.460 0.100 0.000 1.121 182 W HN 0.347 nan 8.180 nan 0.000 0.533 183 E N 0.000 120.353 120.200 0.256 0.000 2.725 183 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 183 E CA 0.000 56.498 56.400 0.163 0.000 0.976 183 E CB 0.000 29.797 29.700 0.161 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440