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 2pzv_1_C DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVENP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.521 175.510 0.018 0.000 1.280 2 N CA 0.000 53.078 53.050 0.046 0.000 0.885 2 N CB 0.000 38.504 38.487 0.029 0.000 1.341 3 L N 4.429 125.653 121.223 0.001 0.000 2.342 3 L HA 0.369 4.709 4.340 -0.001 0.000 0.285 3 L C -2.068 174.793 176.870 -0.015 0.000 1.095 3 L CA -0.962 53.879 54.840 0.002 0.000 0.843 3 L CB -0.045 42.015 42.059 0.002 0.000 1.201 3 L HN 0.284 nan 8.230 nan 0.000 0.445 4 P HA 0.095 nan 4.420 nan 0.000 0.268 4 P C -0.338 176.919 177.300 -0.072 0.000 1.204 4 P CA -0.270 62.760 63.100 -0.116 0.000 0.768 4 P CB 0.284 31.809 31.700 -0.293 0.000 0.842 5 T N -0.610 113.913 114.554 -0.051 0.000 2.734 5 T HA 0.215 4.564 4.350 -0.001 0.000 0.314 5 T C 1.621 176.290 174.700 -0.051 0.000 1.057 5 T CA 0.047 62.142 62.100 -0.009 0.000 1.047 5 T CB 0.209 69.079 68.868 0.004 0.000 0.991 5 T HN 0.426 nan 8.240 nan 0.000 0.540 6 A N 0.653 123.453 122.820 -0.033 0.000 1.917 6 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 6 A C 2.524 180.048 177.584 -0.100 0.000 1.182 6 A CA 1.989 53.948 52.037 -0.130 0.000 0.633 6 A CB -1.132 17.707 19.000 -0.269 0.000 0.819 6 A HN 0.939 nan 8.150 nan 0.000 0.448 7 Q N -0.875 118.890 119.800 -0.059 0.000 2.084 7 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 7 Q C 2.024 177.972 176.000 -0.087 0.000 0.978 7 Q CA 1.696 57.464 55.803 -0.058 0.000 0.844 7 Q CB -0.190 28.529 28.738 -0.032 0.000 0.898 7 Q HN 0.797 nan 8.270 nan 0.000 0.426 8 E N -0.164 119.972 120.200 -0.106 0.000 2.106 8 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 8 E C 2.092 178.539 176.600 -0.254 0.000 0.984 8 E CA 0.908 57.216 56.400 -0.153 0.000 0.806 8 E CB 0.132 29.744 29.700 -0.147 0.000 0.750 8 E HN 0.098 nan 8.360 nan 0.000 0.458 9 V N 1.605 121.347 119.914 -0.286 0.000 2.343 9 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 9 V C 2.281 178.244 176.094 -0.217 0.000 1.051 9 V CA 1.806 63.875 62.300 -0.384 0.000 1.036 9 V CB -0.519 31.157 31.823 -0.244 0.000 0.654 9 V HN 0.287 nan 8.190 nan 0.000 0.451 10 Q N -0.011 119.711 119.800 -0.131 0.000 2.077 10 Q HA -0.196 4.143 4.340 -0.001 0.000 0.206 10 Q C 2.396 178.352 176.000 -0.072 0.000 0.989 10 Q CA 1.902 57.660 55.803 -0.074 0.000 0.853 10 Q CB -0.629 28.076 28.738 -0.055 0.000 0.907 10 Q HN 0.721 nan 8.270 nan 0.000 0.418 11 G N 0.851 109.596 108.800 -0.093 0.000 2.418 11 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 11 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 11 G C 1.439 176.294 174.900 -0.076 0.000 1.158 11 G CA 0.511 45.567 45.100 -0.074 0.000 0.771 11 G HN 0.151 nan 8.290 nan 0.000 0.545 12 L N 0.048 121.184 121.223 -0.145 0.000 2.056 12 L HA -0.059 4.281 4.340 -0.001 0.000 0.207 12 L C 3.127 180.013 176.870 0.026 0.000 1.078 12 L CA 0.780 55.552 54.840 -0.114 0.000 0.749 12 L CB -0.321 41.516 42.059 -0.369 0.000 0.901 12 L HN 0.135 nan 8.230 nan 0.000 0.433 13 M N -0.460 119.155 119.600 0.025 0.000 2.117 13 M HA -0.183 4.296 4.480 -0.001 0.000 0.262 13 M C 2.585 178.930 176.300 0.075 0.000 1.065 13 M CA 2.008 57.364 55.300 0.092 0.000 1.114 13 M CB -1.222 31.418 32.600 0.067 0.000 1.361 13 M HN 0.321 nan 8.290 nan 0.000 0.408 14 A N -0.048 122.789 122.820 0.027 0.000 1.933 14 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 14 A C 2.305 179.895 177.584 0.010 0.000 1.175 14 A CA 1.909 53.954 52.037 0.013 0.000 0.628 14 A CB -0.693 18.305 19.000 -0.003 0.000 0.814 14 A HN 0.480 nan 8.150 nan 0.000 0.444 15 R N -1.773 118.738 120.500 0.018 0.000 2.075 15 R HA -0.173 4.167 4.340 -0.001 0.000 0.232 15 R C 2.009 178.317 176.300 0.013 0.000 1.126 15 R CA 1.819 57.923 56.100 0.006 0.000 0.963 15 R CB -0.655 29.649 30.300 0.007 0.000 0.858 15 R HN 0.593 nan 8.270 nan 0.000 0.435 16 Y N 0.625 120.883 120.300 -0.070 0.000 2.128 16 Y HA -0.242 4.307 4.550 -0.001 0.000 0.284 16 Y C 1.765 177.585 175.900 -0.133 0.000 1.154 16 Y CA 1.753 59.794 58.100 -0.100 0.000 1.149 16 Y CB -0.069 38.332 38.460 -0.098 0.000 0.976 16 Y HN 0.047 nan 8.280 nan 0.000 0.505 17 I N 0.537 121.054 120.570 -0.090 0.000 2.286 17 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 17 I C 2.189 178.188 176.117 -0.196 0.000 1.115 17 I CA 1.346 62.507 61.300 -0.232 0.000 1.392 17 I CB -1.228 36.685 38.000 -0.145 0.000 1.065 17 I HN 0.326 nan 8.210 nan 0.000 0.418 18 E N 0.825 120.950 120.200 -0.124 0.000 2.110 18 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 18 E C 2.413 178.933 176.600 -0.132 0.000 0.988 18 E CA 0.949 57.290 56.400 -0.099 0.000 0.804 18 E CB -0.322 29.341 29.700 -0.062 0.000 0.745 18 E HN 0.473 nan 8.360 nan 0.000 0.458 19 L N -0.079 121.034 121.223 -0.184 0.000 2.109 19 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 19 L C 2.469 179.192 176.870 -0.245 0.000 1.086 19 L CA 0.524 55.246 54.840 -0.197 0.000 0.760 19 L CB -0.450 41.485 42.059 -0.207 0.000 0.910 19 L HN -0.021 nan 8.230 nan 0.000 0.437 20 V N 0.265 119.953 119.914 -0.376 0.000 2.343 20 V HA -0.332 3.787 4.120 -0.001 0.000 0.247 20 V C 2.209 178.217 176.094 -0.143 0.000 1.051 20 V CA 2.244 64.371 62.300 -0.290 0.000 1.036 20 V CB -0.495 31.107 31.823 -0.368 0.000 0.654 20 V HN 0.491 nan 8.190 nan 0.000 0.451 21 D N 0.258 120.581 120.400 -0.127 0.000 2.149 21 D HA -0.158 4.481 4.640 -0.001 0.000 0.198 21 D C 1.919 178.186 176.300 -0.055 0.000 0.990 21 D CA 1.758 55.719 54.000 -0.066 0.000 0.839 21 D CB -0.006 40.762 40.800 -0.054 0.000 0.948 21 D HN 0.412 nan 8.370 nan 0.000 0.460 22 V N -3.552 116.321 119.914 -0.068 0.000 3.052 22 V HA 0.381 4.500 4.120 -0.001 0.000 0.254 22 V C 1.612 177.677 176.094 -0.048 0.000 1.100 22 V CA 0.730 63.000 62.300 -0.050 0.000 1.112 22 V CB -0.372 31.423 31.823 -0.046 0.000 0.738 22 V HN 0.306 nan 8.190 nan 0.000 0.469 23 G N 0.745 109.506 108.800 -0.065 0.000 2.165 23 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.226 23 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.226 23 G C -0.139 174.730 174.900 -0.051 0.000 1.035 23 G CA 0.266 45.336 45.100 -0.052 0.000 0.744 23 G HN 0.637 nan 8.290 nan 0.000 0.501 24 D N 0.951 121.308 120.400 -0.072 0.000 2.483 24 D HA 0.294 4.934 4.640 -0.001 0.000 0.220 24 D C 1.911 178.170 176.300 -0.070 0.000 1.173 24 D CA -0.743 53.221 54.000 -0.059 0.000 0.964 24 D CB -0.023 40.743 40.800 -0.057 0.000 1.046 24 D HN 0.085 nan 8.370 nan 0.000 0.517 25 I N 2.525 123.070 120.570 -0.041 0.000 2.208 25 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 25 I C 1.921 178.025 176.117 -0.021 0.000 1.097 25 I CA 1.147 62.430 61.300 -0.029 0.000 1.363 25 I CB -0.620 37.395 38.000 0.025 0.000 1.051 25 I HN 0.457 nan 8.210 nan 0.000 0.413 26 E N 0.767 120.964 120.200 -0.006 0.000 2.150 26 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 26 E C 2.322 178.925 176.600 0.005 0.000 0.985 26 E CA 1.192 57.597 56.400 0.009 0.000 0.814 26 E CB -0.094 29.613 29.700 0.011 0.000 0.752 26 E HN 0.487 nan 8.360 nan 0.000 0.466 27 A N 1.131 123.941 122.820 -0.017 0.000 1.897 27 A HA -0.121 4.199 4.320 -0.001 0.000 0.215 27 A C 2.154 179.727 177.584 -0.019 0.000 1.181 27 A CA 0.817 52.844 52.037 -0.017 0.000 0.620 27 A CB -0.465 18.515 19.000 -0.033 0.000 0.821 27 A HN 0.108 nan 8.150 nan 0.000 0.443 28 I N -0.407 120.119 120.570 -0.074 0.000 2.179 28 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 28 I C 2.309 178.477 176.117 0.085 0.000 1.088 28 I CA 1.161 62.404 61.300 -0.095 0.000 1.357 28 I CB -0.336 37.439 38.000 -0.376 0.000 1.051 28 I HN 0.139 nan 8.210 nan 0.000 0.409 29 V N 0.377 120.335 119.914 0.072 0.000 2.407 29 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 29 V C 2.441 178.664 176.094 0.216 0.000 1.055 29 V CA 1.871 64.283 62.300 0.187 0.000 1.049 29 V CB -0.628 31.257 31.823 0.104 0.000 0.662 29 V HN 0.447 nan 8.190 nan 0.000 0.455 30 Q N -0.210 119.664 119.800 0.124 0.000 2.226 30 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 30 Q C 1.970 178.034 176.000 0.107 0.000 0.975 30 Q CA 1.706 57.569 55.803 0.101 0.000 0.866 30 Q CB -0.398 28.373 28.738 0.056 0.000 0.915 30 Q HN 0.609 nan 8.270 nan 0.000 0.440 31 M N -0.753 118.907 119.600 0.100 0.000 2.476 31 M HA -0.058 4.421 4.480 -0.001 0.000 0.262 31 M C -0.307 175.974 176.300 -0.032 0.000 1.079 31 M CA 0.435 55.755 55.300 0.033 0.000 1.104 31 M CB 0.088 32.679 32.600 -0.016 0.000 1.409 31 M HN 0.041 nan 8.290 nan 0.000 0.467 32 Y N 0.232 120.570 120.300 0.063 0.000 2.320 32 Y HA 0.454 5.004 4.550 -0.001 0.000 0.324 32 Y C 0.735 176.665 175.900 0.050 0.000 1.190 32 Y CA -1.201 56.924 58.100 0.041 0.000 1.215 32 Y CB 0.571 39.060 38.460 0.049 0.000 1.221 32 Y HN 0.033 nan 8.280 nan 0.000 0.486 33 A N 1.922 124.864 122.820 0.204 0.000 2.448 33 A HA -0.006 4.314 4.320 -0.001 0.000 0.239 33 A C 1.328 179.005 177.584 0.154 0.000 1.080 33 A CA 0.142 52.275 52.037 0.160 0.000 0.779 33 A CB -0.013 19.064 19.000 0.129 0.000 1.026 33 A HN 0.929 nan 8.150 nan 0.000 0.499 34 D N 0.496 120.966 120.400 0.117 0.000 2.218 34 D HA -0.183 4.457 4.640 -0.001 0.000 0.204 34 D C 0.065 176.413 176.300 0.081 0.000 0.976 34 D CA 1.445 55.500 54.000 0.092 0.000 0.853 34 D CB -0.114 40.728 40.800 0.070 0.000 0.939 34 D HN 0.647 nan 8.370 nan 0.000 0.481 35 D N 0.366 120.818 120.400 0.087 0.000 2.593 35 D HA 0.299 4.938 4.640 -0.001 0.000 0.241 35 D C 0.393 176.747 176.300 0.089 0.000 1.257 35 D CA -0.614 53.437 54.000 0.084 0.000 0.828 35 D CB -0.087 40.760 40.800 0.078 0.000 1.049 35 D HN 0.221 nan 8.370 nan 0.000 0.490 36 A N 0.797 123.669 122.820 0.087 0.000 2.492 36 A HA 0.490 4.809 4.320 -0.001 0.000 0.236 36 A C 0.727 178.300 177.584 -0.019 0.000 1.078 36 A CA 0.186 52.272 52.037 0.082 0.000 0.773 36 A CB 0.038 19.177 19.000 0.231 0.000 1.023 36 A HN 0.391 nan 8.150 nan 0.000 0.504 37 T N -1.443 113.073 114.554 -0.063 0.000 2.856 37 T HA 0.635 4.985 4.350 -0.001 0.000 0.283 37 T C -0.671 173.924 174.700 -0.176 0.000 1.008 37 T CA -0.718 61.243 62.100 -0.231 0.000 0.997 37 T CB 1.334 70.031 68.868 -0.285 0.000 0.992 37 T HN 0.654 nan 8.240 nan 0.000 0.454 38 V N 2.243 121.992 119.914 -0.275 0.000 2.588 38 V HA 0.494 4.613 4.120 -0.001 0.000 0.304 38 V C -0.443 175.482 176.094 -0.282 0.000 1.042 38 V CA -0.816 61.338 62.300 -0.243 0.000 0.877 38 V CB 1.813 33.410 31.823 -0.376 0.000 0.996 38 V HN 1.008 nan 8.190 nan 0.000 0.425 39 E N 3.826 123.917 120.200 -0.181 0.000 2.145 39 E HA 0.457 4.806 4.350 -0.001 0.000 0.262 39 E C -0.929 175.587 176.600 -0.139 0.000 0.883 39 E CA -0.433 55.858 56.400 -0.181 0.000 0.748 39 E CB 1.358 31.007 29.700 -0.084 0.000 1.140 39 E HN 0.529 nan 8.360 nan 0.000 0.417 40 N N 4.188 122.783 118.700 -0.175 0.000 2.629 40 N HA 0.206 4.946 4.740 -0.001 0.000 0.277 40 N C -2.907 172.656 175.510 0.088 0.000 1.188 40 N CA -1.711 51.355 53.050 0.027 0.000 0.835 40 N CB 1.433 39.958 38.487 0.063 0.000 1.420 40 N HN 0.185 nan 8.380 nan 0.000 0.542 41 P HA 0.225 nan 4.420 nan 0.000 0.277 41 P C -0.177 176.918 177.300 -0.342 0.000 1.240 41 P CA -0.403 62.403 63.100 -0.489 0.000 0.798 41 P CB 0.719 31.576 31.700 -1.406 0.000 0.979 42 F N 1.494 121.153 119.950 -0.486 0.000 2.607 42 F HA 0.288 4.814 4.527 -0.000 0.000 0.374 42 F C 1.500 177.082 175.800 -0.365 0.000 1.104 42 F CA 2.337 60.048 58.000 -0.482 0.000 1.296 42 F CB -0.058 38.436 39.000 -0.843 0.000 1.085 42 F HN 0.726 nan 8.300 nan 0.000 0.584 43 G N 3.065 111.367 108.800 -0.830 0.000 2.316 43 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.203 43 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.203 43 G C -0.201 174.455 174.900 -0.406 0.000 0.999 43 G CA -0.331 44.442 45.100 -0.545 0.000 0.649 43 G HN 0.630 nan 8.290 nan 0.000 0.489 44 Q N 1.505 121.079 119.800 -0.377 0.000 2.235 44 Q HA 0.608 4.948 4.340 -0.001 0.000 0.256 44 Q C -2.277 173.571 176.000 -0.254 0.000 0.951 44 Q CA -2.142 53.504 55.803 -0.263 0.000 0.890 44 Q CB 1.341 29.947 28.738 -0.221 0.000 1.279 44 Q HN 0.250 nan 8.270 nan 0.000 0.444 45 P HA 0.099 nan 4.420 nan 0.000 0.266 45 P C -2.459 174.745 177.300 -0.159 0.000 1.195 45 P CA -0.852 62.160 63.100 -0.148 0.000 0.768 45 P CB -0.343 31.302 31.700 -0.092 0.000 0.838 46 P HA 0.264 nan 4.420 nan 0.000 0.274 46 P C -0.130 177.015 177.300 -0.258 0.000 1.231 46 P CA -0.282 62.665 63.100 -0.256 0.000 0.790 46 P CB 0.386 31.892 31.700 -0.323 0.000 0.951 47 I N -1.191 119.179 120.570 -0.333 0.000 2.577 47 I HA 0.543 4.713 4.170 -0.001 0.000 0.305 47 I C -0.371 175.521 176.117 -0.376 0.000 0.986 47 I CA -0.588 60.562 61.300 -0.250 0.000 1.189 47 I CB 1.332 39.194 38.000 -0.231 0.000 1.355 47 I HN 0.260 nan 8.210 nan 0.000 0.476 48 H N 3.152 122.166 119.070 -0.094 0.000 2.667 48 H HA 0.577 5.132 4.556 -0.001 0.000 0.353 48 H C 0.070 175.366 175.328 -0.054 0.000 1.072 48 H CA 0.137 56.145 56.048 -0.067 0.000 1.214 48 H CB 1.892 31.627 29.762 -0.045 0.000 1.600 48 H HN 1.175 nan 8.280 nan 0.000 0.527 49 G N 1.958 110.788 108.800 0.051 0.000 2.692 49 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.686 49 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.686 49 G C 0.625 175.523 174.900 -0.003 0.000 1.243 49 G CA -0.466 44.657 45.100 0.039 0.000 0.782 49 G HN 0.698 nan 8.290 nan 0.000 0.625 50 R N 0.165 120.677 120.500 0.020 0.000 2.096 50 R HA -0.092 4.248 4.340 -0.001 0.000 0.235 50 R C 2.478 178.795 176.300 0.028 0.000 1.127 50 R CA 1.799 57.911 56.100 0.020 0.000 0.968 50 R CB -0.121 30.213 30.300 0.056 0.000 0.861 50 R HN 0.773 nan 8.270 nan 0.000 0.440 51 E N 1.088 121.307 120.200 0.032 0.000 2.051 51 E HA -0.252 4.097 4.350 -0.001 0.000 0.192 51 E C 1.818 178.442 176.600 0.040 0.000 0.991 51 E CA 1.351 57.774 56.400 0.037 0.000 0.799 51 E CB 0.112 29.831 29.700 0.032 0.000 0.748 51 E HN 0.406 nan 8.360 nan 0.000 0.449 52 Q N 0.055 119.871 119.800 0.027 0.000 2.167 52 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 52 Q C 2.349 178.367 176.000 0.030 0.000 0.970 52 Q CA 1.224 57.042 55.803 0.026 0.000 0.855 52 Q CB -0.006 28.736 28.738 0.007 0.000 0.911 52 Q HN 0.422 nan 8.270 nan 0.000 0.438 53 I N 0.613 121.175 120.570 -0.012 0.000 2.252 53 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 53 I C 2.435 178.680 176.117 0.212 0.000 1.102 53 I CA 0.888 62.187 61.300 -0.002 0.000 1.385 53 I CB -0.414 37.450 38.000 -0.227 0.000 1.064 53 I HN 0.149 nan 8.210 nan 0.000 0.414 54 A N 0.896 123.809 122.820 0.155 0.000 1.908 54 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 54 A C 2.555 180.242 177.584 0.171 0.000 1.181 54 A CA 1.997 54.142 52.037 0.180 0.000 0.627 54 A CB -0.864 18.198 19.000 0.102 0.000 0.818 54 A HN 0.438 nan 8.150 nan 0.000 0.445 55 A N -1.149 121.746 122.820 0.125 0.000 1.902 55 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 55 A C 2.060 179.704 177.584 0.101 0.000 1.181 55 A CA 1.638 53.731 52.037 0.093 0.000 0.623 55 A CB -0.755 18.289 19.000 0.074 0.000 0.818 55 A HN 0.737 nan 8.150 nan 0.000 0.443 56 F N -0.627 119.296 119.950 -0.046 0.000 2.095 56 F HA -0.228 4.299 4.527 -0.001 0.000 0.298 56 F C 2.105 177.808 175.800 -0.161 0.000 1.104 56 F CA 1.977 59.894 58.000 -0.139 0.000 1.232 56 F CB -0.438 38.419 39.000 -0.239 0.000 0.987 56 F HN 0.294 nan 8.300 nan 0.000 0.475 57 Y N 0.050 120.354 120.300 0.007 0.000 2.314 57 Y HA -0.099 4.450 4.550 -0.001 0.000 0.293 57 Y C 2.710 178.538 175.900 -0.119 0.000 1.129 57 Y CA 1.661 59.701 58.100 -0.101 0.000 1.201 57 Y CB -0.699 37.796 38.460 0.059 0.000 0.999 57 Y HN 0.008 nan 8.280 nan 0.000 0.541 58 R N -0.094 120.449 120.500 0.073 0.000 2.096 58 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 58 R C 2.236 178.512 176.300 -0.039 0.000 1.127 58 R CA 1.408 57.522 56.100 0.023 0.000 0.968 58 R CB -0.048 30.272 30.300 0.034 0.000 0.861 58 R HN 0.251 nan 8.270 nan 0.000 0.440 59 Q N -0.763 118.981 119.800 -0.093 0.000 2.049 59 Q HA -0.051 4.288 4.340 -0.001 0.000 0.198 59 Q C 2.051 177.938 176.000 -0.187 0.000 0.971 59 Q CA 1.810 57.537 55.803 -0.126 0.000 0.833 59 Q CB -0.382 28.276 28.738 -0.133 0.000 0.896 59 Q HN 0.536 nan 8.270 nan 0.000 0.434 60 G N 0.199 108.804 108.800 -0.326 0.000 2.408 60 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.217 60 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.217 60 G C 0.921 175.721 174.900 -0.168 0.000 1.150 60 G CA 0.485 45.388 45.100 -0.328 0.000 0.776 60 G HN 0.162 nan 8.290 nan 0.000 0.542 66 V N 3.895 123.805 119.914 -0.007 0.000 2.735 66 V HA 0.625 4.744 4.120 -0.001 0.000 0.310 66 V C -0.440 175.652 176.094 -0.003 0.000 1.061 66 V CA -0.856 61.440 62.300 -0.007 0.000 0.913 66 V CB 2.063 33.878 31.823 -0.014 0.000 1.005 66 V HN 0.705 nan 8.190 nan 0.000 0.428 67 R N 1.643 122.147 120.500 0.005 0.000 2.803 67 R HA 0.896 5.236 4.340 -0.001 0.000 0.276 67 R C -0.956 175.364 176.300 0.032 0.000 0.978 67 R CA -0.629 55.478 56.100 0.011 0.000 0.939 67 R CB 2.308 32.617 30.300 0.014 0.000 1.179 67 R HN 0.850 nan 8.270 nan 0.000 0.472 68 A N 1.507 124.348 122.820 0.035 0.000 2.455 68 A HA 0.630 4.949 4.320 -0.001 0.000 0.300 68 A C -1.319 176.310 177.584 0.075 0.000 1.040 68 A CA -0.547 51.544 52.037 0.089 0.000 0.697 68 A CB 1.386 20.430 19.000 0.074 0.000 1.265 68 A HN 0.734 nan 8.150 nan 0.000 0.407 69 C N 2.009 121.388 119.300 0.133 0.000 2.535 69 C HA 0.557 5.016 4.460 -0.001 0.000 0.319 69 C C 0.128 175.218 174.990 0.167 0.000 1.171 69 C CA -0.679 58.401 59.018 0.103 0.000 1.394 69 C CB 0.864 28.650 27.740 0.077 0.000 1.990 69 C HN 0.888 nan 8.230 nan 0.000 0.466 70 L N 2.723 124.021 121.223 0.124 0.000 2.490 70 L HA 0.174 4.513 4.340 -0.001 0.000 0.274 70 L C 1.450 178.395 176.870 0.126 0.000 1.201 70 L CA 0.613 55.544 54.840 0.152 0.000 0.869 70 L CB 0.822 42.936 42.059 0.092 0.000 1.123 70 L HN 0.964 nan 8.230 nan 0.000 0.484 71 T N -1.540 113.095 114.554 0.135 0.000 3.129 71 T HA 0.489 4.839 4.350 -0.001 0.000 0.267 71 T C 0.346 175.087 174.700 0.068 0.000 1.018 71 T CA 0.046 62.198 62.100 0.086 0.000 0.903 71 T CB 0.391 69.304 68.868 0.074 0.000 1.067 71 T HN 0.788 nan 8.240 nan 0.000 0.549 72 G N 1.644 110.488 108.800 0.074 0.000 2.451 72 G HA2 0.557 4.517 3.960 -0.001 0.000 0.292 72 G HA3 0.557 4.517 3.960 -0.001 0.000 0.292 72 G C -3.319 171.613 174.900 0.053 0.000 1.427 72 G CA -1.100 44.032 45.100 0.053 0.000 0.792 72 G HN 0.019 nan 8.290 nan 0.000 0.498 73 P HA 0.363 nan 4.420 nan 0.000 0.272 73 P C 0.255 177.575 177.300 0.034 0.000 1.223 73 P CA -0.243 62.874 63.100 0.028 0.000 0.784 73 P CB 1.091 32.800 31.700 0.015 0.000 0.923 74 V N 3.641 123.571 119.914 0.027 0.000 2.655 74 V HA 0.023 4.142 4.120 -0.001 0.000 0.300 74 V C 1.011 177.109 176.094 0.006 0.000 1.044 74 V CA 0.395 62.710 62.300 0.026 0.000 1.095 74 V CB -0.462 31.369 31.823 0.014 0.000 0.952 74 V HN 0.459 nan 8.190 nan 0.000 0.485 75 R N 3.628 124.133 120.500 0.007 0.000 2.215 75 R HA 0.684 5.023 4.340 -0.001 0.000 0.336 75 R C -0.135 176.148 176.300 -0.028 0.000 0.996 75 R CA 0.069 56.160 56.100 -0.015 0.000 0.847 75 R CB 1.364 31.656 30.300 -0.013 0.000 1.127 75 R HN 0.888 nan 8.270 nan 0.000 0.465 76 A N 1.635 124.418 122.820 -0.063 0.000 2.356 76 A HA 0.701 5.020 4.320 -0.001 0.000 0.323 76 A C -0.192 177.301 177.584 -0.151 0.000 1.119 76 A CA -0.602 51.383 52.037 -0.087 0.000 0.790 76 A CB 1.199 20.134 19.000 -0.109 0.000 1.273 76 A HN 0.747 nan 8.150 nan 0.000 0.452 77 S N 0.160 115.775 115.700 -0.141 0.000 2.745 77 S HA 0.473 4.942 4.470 -0.001 0.000 0.292 77 S C 0.109 174.541 174.600 -0.280 0.000 1.127 77 S CA -0.495 57.599 58.200 -0.176 0.000 1.007 77 S CB 0.449 63.619 63.200 -0.049 0.000 1.165 77 S HN 0.662 nan 8.310 nan 0.000 0.544 78 H N 0.858 119.928 119.070 0.001 0.000 2.505 78 H HA 0.304 4.860 4.556 -0.002 0.000 0.289 78 H C 0.234 175.563 175.328 0.002 0.000 1.052 78 H CA 0.167 56.213 56.048 -0.003 0.000 1.156 78 H CB -0.571 29.188 29.762 -0.005 0.000 1.507 78 H HN 0.835 nan 8.280 nan 0.000 0.548 79 N N -1.383 117.368 118.700 0.084 0.000 2.451 79 N HA 0.175 4.915 4.740 -0.001 0.000 0.271 79 N C 0.652 176.199 175.510 0.060 0.000 1.410 79 N CA 0.063 53.153 53.050 0.066 0.000 0.884 79 N CB 1.150 39.669 38.487 0.054 0.000 1.332 79 N HN 0.059 nan 8.380 nan 0.000 0.498 80 G N 0.360 109.196 108.800 0.061 0.000 2.147 80 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 80 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 80 G C -0.082 174.933 174.900 0.192 0.000 1.005 80 G CA 0.193 45.354 45.100 0.101 0.000 0.713 80 G HN 0.492 nan 8.290 nan 0.000 0.515 81 C N -0.956 118.418 119.300 0.123 0.000 2.667 81 C HA 1.055 5.515 4.460 -0.001 0.000 0.323 81 C C 0.803 175.855 174.990 0.104 0.000 1.214 81 C CA 0.028 59.127 59.018 0.134 0.000 1.721 81 C CB 1.567 29.342 27.740 0.059 0.000 2.275 81 C HN 1.301 nan 8.230 nan 0.000 0.491 82 G N -0.356 108.515 108.800 0.118 0.000 2.649 82 G HA2 0.865 4.825 3.960 -0.001 0.000 0.290 82 G HA3 0.865 4.825 3.960 -0.001 0.000 0.290 82 G C -1.919 173.016 174.900 0.060 0.000 1.426 82 G CA -0.020 45.125 45.100 0.075 0.000 0.794 82 G HN 1.307 nan 8.290 nan 0.000 0.483 83 A N 0.073 122.920 122.820 0.045 0.000 2.515 83 A HA 0.908 5.227 4.320 -0.001 0.000 0.298 83 A C -0.458 177.172 177.584 0.076 0.000 1.059 83 A CA -0.424 51.646 52.037 0.055 0.000 0.698 83 A CB 1.621 20.630 19.000 0.015 0.000 1.289 83 A HN 1.827 nan 8.150 nan 0.000 0.404 84 M N 1.112 120.793 119.600 0.134 0.000 2.470 84 M HA 0.779 5.258 4.480 -0.001 0.000 0.285 84 M C -3.220 173.242 176.300 0.270 0.000 1.213 84 M CA -1.781 53.621 55.300 0.170 0.000 0.901 84 M CB 2.935 35.629 32.600 0.157 0.000 1.718 84 M HN 0.333 nan 8.290 nan 0.000 0.469 85 P HA 0.669 nan 4.420 nan 0.000 0.301 85 P C -1.821 175.678 177.300 0.332 0.000 1.337 85 P CA -0.226 63.003 63.100 0.215 0.000 0.889 85 P CB 1.188 32.949 31.700 0.102 0.000 1.050 86 F N -0.287 119.706 119.950 0.071 0.000 2.711 86 F HA 0.758 5.284 4.527 -0.001 0.000 0.313 86 F C -1.259 174.566 175.800 0.042 0.000 1.141 86 F CA -1.509 56.527 58.000 0.061 0.000 0.941 86 F CB 1.603 40.654 39.000 0.084 0.000 1.349 86 F HN 0.253 nan 8.300 nan 0.000 0.464 87 R N 1.497 122.087 120.500 0.149 0.000 2.621 87 R HA 0.810 5.149 4.340 -0.001 0.000 0.292 87 R C -2.271 174.092 176.300 0.105 0.000 0.969 87 R CA -0.788 55.315 56.100 0.005 0.000 0.887 87 R CB 2.206 32.518 30.300 0.019 0.000 1.180 87 R HN 0.744 nan 8.270 nan 0.000 0.450 88 V N 3.674 123.594 119.914 0.010 0.000 2.459 88 V HA 0.357 4.476 4.120 -0.001 0.000 0.295 88 V C -0.385 175.697 176.094 -0.019 0.000 1.029 88 V CA -0.626 61.698 62.300 0.040 0.000 0.874 88 V CB 1.655 33.489 31.823 0.018 0.000 0.985 88 V HN 0.807 nan 8.190 nan 0.000 0.438 89 E N 6.046 126.248 120.200 0.002 0.000 2.171 89 E HA 0.683 5.032 4.350 -0.001 0.000 0.271 89 E C -0.586 176.010 176.600 -0.006 0.000 0.916 89 E CA -0.574 55.824 56.400 -0.004 0.000 0.774 89 E CB 2.053 31.759 29.700 0.009 0.000 1.128 89 E HN 0.668 nan 8.360 nan 0.000 0.403 90 M N -0.112 119.486 119.600 -0.005 0.000 2.948 90 M HA 0.588 5.067 4.480 -0.001 0.000 0.278 90 M C -1.428 174.896 176.300 0.040 0.000 1.293 90 M CA -1.069 54.233 55.300 0.003 0.000 0.777 90 M CB 0.918 33.500 32.600 -0.030 0.000 1.713 90 M HN 0.179 nan 8.290 nan 0.000 0.444 91 V N 1.085 121.036 119.914 0.062 0.000 2.487 91 V HA 0.548 4.667 4.120 -0.001 0.000 0.298 91 V C -1.942 174.268 176.094 0.193 0.000 1.028 91 V CA -0.072 62.288 62.300 0.100 0.000 0.860 91 V CB 1.978 33.839 31.823 0.064 0.000 0.991 91 V HN 0.823 nan 8.190 nan 0.000 0.427 92 W N 5.806 127.093 121.300 -0.021 0.000 2.463 92 W HA 0.471 5.131 4.660 -0.001 0.000 0.316 92 W C 0.310 176.822 176.519 -0.012 0.000 1.004 92 W CA -1.608 55.726 57.345 -0.018 0.000 1.309 92 W CB 0.469 29.918 29.460 -0.019 0.000 1.288 92 W HN 0.866 nan 8.180 nan 0.000 0.423 93 N N 4.308 123.052 118.700 0.072 0.000 2.727 93 N HA -0.184 4.556 4.740 -0.001 0.000 0.251 93 N C 1.026 176.491 175.510 -0.076 0.000 1.040 93 N CA 0.958 53.951 53.050 -0.096 0.000 0.712 93 N CB -0.972 37.311 38.487 -0.339 0.000 0.912 93 N HN 1.068 nan 8.380 nan 0.000 0.545 94 G N -0.663 108.132 108.800 -0.009 0.000 2.189 94 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.267 94 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.267 94 G C -0.099 174.796 174.900 -0.008 0.000 0.975 94 G CA 0.640 45.735 45.100 -0.008 0.000 0.644 94 G HN 0.541 nan 8.290 nan 0.000 0.537 95 Q N 1.063 120.860 119.800 -0.005 0.000 2.372 95 Q HA 0.329 4.668 4.340 -0.001 0.000 0.259 95 Q C -2.463 173.571 176.000 0.056 0.000 0.993 95 Q CA -1.906 53.899 55.803 0.002 0.000 0.854 95 Q CB 2.425 31.137 28.738 -0.045 0.000 1.231 95 Q HN 0.262 nan 8.270 nan 0.000 0.462 96 P HA 0.047 nan 4.420 nan 0.000 0.267 96 P C -0.632 176.705 177.300 0.061 0.000 1.205 96 P CA -0.025 63.104 63.100 0.048 0.000 0.765 96 P CB 0.722 32.439 31.700 0.028 0.000 0.828 97 C N 2.695 122.036 119.300 0.069 0.000 2.889 97 C HA 0.883 5.342 4.460 -0.001 0.000 0.307 97 C C 0.070 175.074 174.990 0.023 0.000 1.251 97 C CA -0.186 58.874 59.018 0.070 0.000 1.593 97 C CB 1.981 29.796 27.740 0.125 0.000 2.104 97 C HN 0.687 nan 8.230 nan 0.000 0.476 98 A N 1.168 123.990 122.820 0.004 0.000 2.475 98 A HA 0.893 5.213 4.320 -0.001 0.000 0.301 98 A C -1.752 175.790 177.584 -0.071 0.000 1.059 98 A CA -0.338 51.681 52.037 -0.030 0.000 0.710 98 A CB 1.349 20.341 19.000 -0.014 0.000 1.288 98 A HN 0.869 nan 8.150 nan 0.000 0.408 99 L N 1.297 122.441 121.223 -0.132 0.000 2.410 99 L HA 0.590 4.930 4.340 -0.001 0.000 0.270 99 L C -1.526 175.212 176.870 -0.221 0.000 0.983 99 L CA -0.266 54.449 54.840 -0.209 0.000 0.822 99 L CB 2.009 43.831 42.059 -0.396 0.000 1.285 99 L HN 0.641 nan 8.230 nan 0.000 0.409 100 D N 4.258 124.561 120.400 -0.161 0.000 2.232 100 D HA 0.541 5.181 4.640 -0.001 0.000 0.242 100 D C -0.722 175.453 176.300 -0.209 0.000 1.093 100 D CA 0.095 53.994 54.000 -0.169 0.000 0.845 100 D CB 2.204 42.965 40.800 -0.064 0.000 1.124 100 D HN 0.297 nan 8.370 nan 0.000 0.467 101 V N 2.728 122.387 119.914 -0.424 0.000 2.962 101 V HA 0.484 4.603 4.120 -0.001 0.000 0.313 101 V C -0.012 175.912 176.094 -0.284 0.000 1.099 101 V CA -0.842 61.222 62.300 -0.394 0.000 0.971 101 V CB 2.560 33.861 31.823 -0.870 0.000 1.028 101 V HN 0.382 nan 8.190 nan 0.000 0.430 102 I N 2.380 122.985 120.570 0.058 0.000 2.389 102 I HA 0.451 4.620 4.170 -0.001 0.000 0.288 102 I C -1.105 175.234 176.117 0.370 0.000 0.999 102 I CA -0.370 61.049 61.300 0.198 0.000 1.129 102 I CB 1.813 39.886 38.000 0.123 0.000 1.288 102 I HN 0.548 nan 8.210 nan 0.000 0.444 103 D N 5.582 126.253 120.400 0.452 0.000 2.163 103 D HA 0.447 5.087 4.640 -0.001 0.000 0.248 103 D C -0.630 175.800 176.300 0.216 0.000 1.035 103 D CA -0.162 54.054 54.000 0.360 0.000 0.872 103 D CB 2.648 43.644 40.800 0.326 0.000 1.183 103 D HN 0.009 nan 8.370 nan 0.000 0.445 104 V N 2.957 122.975 119.914 0.174 0.000 2.417 104 V HA 0.429 4.548 4.120 -0.001 0.000 0.291 104 V C -0.274 175.816 176.094 -0.007 0.000 1.024 104 V CA -0.600 61.752 62.300 0.086 0.000 0.861 104 V CB 1.370 33.259 31.823 0.110 0.000 0.985 104 V HN 0.429 nan 8.190 nan 0.000 0.436 105 M N 4.918 124.477 119.600 -0.069 0.000 2.311 105 M HA 0.527 5.007 4.480 -0.001 0.000 0.325 105 M C -0.416 175.745 176.300 -0.232 0.000 1.061 105 M CA -0.230 54.914 55.300 -0.261 0.000 0.957 105 M CB 1.859 34.165 32.600 -0.490 0.000 1.646 105 M HN 0.557 nan 8.290 nan 0.000 0.434 106 R N 2.517 122.854 120.500 -0.273 0.000 2.255 106 R HA 0.611 4.950 4.340 -0.001 0.000 0.326 106 R C -1.517 174.605 176.300 -0.298 0.000 0.986 106 R CA -0.247 55.760 56.100 -0.155 0.000 0.847 106 R CB 0.702 30.962 30.300 -0.067 0.000 1.111 106 R HN 0.529 nan 8.270 nan 0.000 0.452 107 F N 2.413 122.338 119.950 -0.042 0.000 2.399 107 F HA 0.212 4.739 4.527 -0.000 0.000 0.328 107 F C 0.800 176.581 175.800 -0.033 0.000 1.084 107 F CA -0.298 57.676 58.000 -0.043 0.000 1.053 107 F CB 1.006 39.977 39.000 -0.048 0.000 1.209 107 F HN 0.618 nan 8.300 nan 0.000 0.502 108 D N 0.009 120.496 120.400 0.145 0.000 2.529 108 D HA 0.089 4.728 4.640 -0.001 0.000 0.273 108 D C 0.852 177.156 176.300 0.007 0.000 1.197 108 D CA -0.506 53.518 54.000 0.040 0.000 1.070 108 D CB 0.158 40.960 40.800 0.004 0.000 1.134 108 D HN 0.583 nan 8.370 nan 0.000 0.590 109 E N -0.287 119.834 120.200 -0.131 0.000 2.463 109 E HA -0.247 4.103 4.350 -0.001 0.000 0.201 109 E C 0.375 176.873 176.600 -0.169 0.000 1.045 109 E CA 1.187 57.479 56.400 -0.180 0.000 0.872 109 E CB -0.750 28.793 29.700 -0.262 0.000 0.797 109 E HN 0.703 nan 8.360 nan 0.000 0.538 110 H N -0.588 118.515 119.070 0.055 0.000 2.594 110 H HA 0.351 4.907 4.556 -0.001 0.000 0.279 110 H C 0.938 176.299 175.328 0.056 0.000 1.042 110 H CA -0.031 56.045 56.048 0.047 0.000 1.177 110 H CB 1.037 30.827 29.762 0.046 0.000 1.524 110 H HN 0.342 nan 8.280 nan 0.000 0.537 111 G N 1.374 110.267 108.800 0.156 0.000 2.147 111 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.244 111 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.244 111 G C 0.105 175.164 174.900 0.265 0.000 1.005 111 G CA -0.264 44.919 45.100 0.138 0.000 0.713 111 G HN 0.345 nan 8.290 nan 0.000 0.515 112 R N -0.774 119.885 120.500 0.265 0.000 2.668 112 R HA 0.633 4.972 4.340 -0.001 0.000 0.279 112 R C 0.544 176.893 176.300 0.081 0.000 0.976 112 R CA -1.037 55.180 56.100 0.195 0.000 0.978 112 R CB 1.237 31.629 30.300 0.153 0.000 1.133 112 R HN 0.232 nan 8.270 nan 0.000 0.484 113 I N 2.309 122.771 120.570 -0.179 0.000 2.505 113 I HA -0.075 4.095 4.170 -0.001 0.000 0.287 113 I C 1.574 177.582 176.117 -0.181 0.000 1.104 113 I CA 0.440 61.423 61.300 -0.528 0.000 1.387 113 I CB 0.908 38.385 38.000 -0.871 0.000 1.404 113 I HN 0.648 nan 8.210 nan 0.000 0.528 114 Q N 4.227 123.930 119.800 -0.162 0.000 2.204 114 Q HA 0.002 4.342 4.340 -0.001 0.000 0.198 114 Q C 0.365 176.354 176.000 -0.018 0.000 0.946 114 Q CA 0.885 56.669 55.803 -0.032 0.000 0.859 114 Q CB 0.580 29.302 28.738 -0.027 0.000 0.946 114 Q HN 0.833 nan 8.270 nan 0.000 0.474 115 T N -2.075 112.431 114.554 -0.081 0.000 2.923 115 T HA 0.585 4.934 4.350 -0.001 0.000 0.311 115 T C -0.832 173.821 174.700 -0.078 0.000 1.183 115 T CA -0.883 61.190 62.100 -0.045 0.000 1.020 115 T CB 1.854 70.703 68.868 -0.033 0.000 1.165 115 T HN 0.188 nan 8.240 nan 0.000 0.482 116 M N 1.631 121.220 119.600 -0.018 0.000 2.593 116 M HA 0.566 5.045 4.480 -0.001 0.000 0.290 116 M C -1.990 174.312 176.300 0.004 0.000 1.244 116 M CA -0.555 54.729 55.300 -0.027 0.000 0.857 116 M CB 2.480 35.091 32.600 0.018 0.000 1.738 116 M HN 0.868 nan 8.290 nan 0.000 0.461 117 Q N 1.790 121.597 119.800 0.012 0.000 2.274 117 Q HA 0.686 5.025 4.340 -0.001 0.000 0.268 117 Q C -1.387 174.600 176.000 -0.021 0.000 1.015 117 Q CA -0.609 55.183 55.803 -0.019 0.000 0.775 117 Q CB 2.453 31.107 28.738 -0.140 0.000 1.256 117 Q HN 0.715 nan 8.270 nan 0.000 0.442 118 A N 2.738 125.559 122.820 0.000 0.000 2.258 118 A HA 0.608 4.928 4.320 -0.001 0.000 0.316 118 A C -1.486 176.118 177.584 0.034 0.000 1.279 118 A CA -0.352 51.794 52.037 0.181 0.000 0.876 118 A CB 0.240 19.475 19.000 0.392 0.000 1.170 118 A HN 0.658 nan 8.150 nan 0.000 0.520 119 Y N 3.749 124.174 120.300 0.207 0.000 2.341 119 Y HA 0.581 5.130 4.550 -0.001 0.000 0.340 119 Y C 0.215 176.266 175.900 0.252 0.000 0.997 119 Y CA 0.170 58.346 58.100 0.125 0.000 1.149 119 Y CB 0.853 39.336 38.460 0.037 0.000 1.171 119 Y HN 0.782 nan 8.280 nan 0.000 0.494 120 W N 1.027 122.398 121.300 0.118 0.000 3.189 120 W HA 0.536 5.195 4.660 -0.002 0.000 0.314 120 W C -1.768 174.779 176.519 0.046 0.000 1.204 120 W CA -0.894 56.485 57.345 0.057 0.000 1.171 120 W CB 0.514 29.973 29.460 -0.001 0.000 1.394 120 W HN 0.550 nan 8.180 nan 0.000 0.568 121 S N -0.476 115.369 115.700 0.241 0.000 2.819 121 S HA 0.421 4.891 4.470 -0.001 0.000 0.299 121 S C 0.213 175.002 174.600 0.314 0.000 1.192 121 S CA -0.352 57.891 58.200 0.072 0.000 0.847 121 S CB 2.501 65.686 63.200 -0.025 0.000 1.224 121 S HN 0.416 nan 8.310 nan 0.000 0.537 122 E N 0.835 121.151 120.200 0.194 0.000 2.204 122 E HA -0.077 4.272 4.350 -0.001 0.000 0.195 122 E C 1.895 178.590 176.600 0.158 0.000 0.990 122 E CA 1.330 57.855 56.400 0.208 0.000 0.821 122 E CB -0.733 29.052 29.700 0.141 0.000 0.750 122 E HN 0.627 nan 8.360 nan 0.000 0.477 123 V N -0.997 118.992 119.914 0.126 0.000 2.828 123 V HA -0.239 3.880 4.120 -0.001 0.000 0.260 123 V C 0.935 177.090 176.094 0.101 0.000 1.101 123 V CA 1.975 64.333 62.300 0.097 0.000 1.123 123 V CB -0.620 31.247 31.823 0.074 0.000 0.704 123 V HN 0.169 nan 8.190 nan 0.000 0.493 124 N N 0.011 118.796 118.700 0.140 0.000 2.230 124 N HA 0.348 5.087 4.740 -0.001 0.000 0.202 124 N C -0.051 175.496 175.510 0.062 0.000 1.119 124 N CA -0.262 52.853 53.050 0.109 0.000 0.851 124 N CB 0.619 39.202 38.487 0.160 0.000 0.990 124 N HN 0.457 nan 8.380 nan 0.000 0.497 125 L N 0.714 121.985 121.223 0.080 0.000 2.334 125 L HA 0.455 4.794 4.340 -0.001 0.000 0.277 125 L C -0.617 176.285 176.870 0.053 0.000 1.075 125 L CA -0.083 54.783 54.840 0.044 0.000 0.804 125 L CB 1.408 43.515 42.059 0.080 0.000 1.174 125 L HN -0.198 nan 8.230 nan 0.000 0.438 126 S N 4.221 119.943 115.700 0.038 0.000 2.659 126 S HA 0.692 5.161 4.470 -0.001 0.000 0.312 126 S C -0.672 173.962 174.600 0.056 0.000 1.114 126 S CA -0.501 57.726 58.200 0.043 0.000 1.063 126 S CB 1.512 64.727 63.200 0.026 0.000 0.996 126 S HN 0.690 nan 8.310 nan 0.000 0.478 127 V N 0.000 119.954 119.914 0.067 0.000 2.409 127 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 127 V CA 0.000 62.339 62.300 0.066 0.000 1.235 127 V CB 0.000 31.880 31.823 0.096 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556