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 2vho_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.081 176.300 -0.364 0.000 0.893 12 R CA 0.000 55.884 56.100 -0.360 0.000 0.921 12 R CB 0.000 30.199 30.300 -0.168 0.000 0.687 13 K N 1.325 121.573 120.400 -0.253 0.000 3.046 13 K HA -0.329 3.991 4.320 0.000 0.000 0.195 13 K C -0.593 175.935 176.600 -0.118 0.000 0.864 13 K CA 2.362 58.554 56.287 -0.158 0.000 0.820 13 K CB -0.383 32.041 32.500 -0.126 0.000 1.598 13 K HN 0.311 nan 8.250 nan 0.000 0.561 14 Q N -1.687 118.030 119.800 -0.139 0.000 2.352 14 Q HA -0.145 4.196 4.340 0.000 0.000 0.335 14 Q C 0.597 176.586 176.000 -0.018 0.000 1.313 14 Q CA 0.807 56.581 55.803 -0.049 0.000 0.836 14 Q CB -1.923 26.792 28.738 -0.039 0.000 1.020 14 Q HN 0.234 nan 8.270 nan 0.000 0.322 15 V N 0.364 120.288 119.914 0.017 0.000 2.239 15 V HA -0.156 3.964 4.120 0.000 0.000 0.236 15 V C 1.493 177.587 176.094 -0.000 0.000 1.040 15 V CA 1.597 63.908 62.300 0.018 0.000 0.996 15 V CB -0.479 31.376 31.823 0.054 0.000 0.640 15 V HN 0.913 nan 8.190 nan 0.000 0.456 16 S N -0.367 115.327 115.700 -0.010 0.000 2.252 16 S HA -0.155 4.315 4.470 0.000 0.000 0.255 16 S C 0.214 174.785 174.600 -0.048 0.000 1.283 16 S CA 0.820 58.997 58.200 -0.039 0.000 1.272 16 S CB -1.253 61.929 63.200 -0.030 0.000 1.577 16 S HN 0.935 nan 8.310 nan 0.000 0.626 17 D N 0.079 120.461 120.400 -0.030 0.000 2.783 17 D HA 0.428 5.068 4.640 0.000 0.000 0.306 17 D C 0.359 176.652 176.300 -0.011 0.000 1.633 17 D CA 0.248 54.232 54.000 -0.027 0.000 0.796 17 D CB -0.481 40.308 40.800 -0.018 0.000 1.230 17 D HN 0.479 nan 8.370 nan 0.000 0.441 18 G N 0.225 109.022 108.800 -0.004 0.000 2.528 18 G HA2 0.572 4.532 3.960 0.000 0.000 0.289 18 G HA3 0.572 4.532 3.960 0.000 0.000 0.289 18 G C 0.453 175.358 174.900 0.009 0.000 1.192 18 G CA -0.379 44.735 45.100 0.023 0.000 0.921 18 G HN 0.217 nan 8.290 nan 0.000 0.512 19 V N -2.082 117.848 119.914 0.026 0.000 3.438 19 V HA 0.978 5.098 4.120 0.000 0.000 0.298 19 V C 0.412 176.502 176.094 -0.007 0.000 1.148 19 V CA -0.505 61.783 62.300 -0.021 0.000 0.994 19 V CB 1.043 32.824 31.823 -0.069 0.000 1.236 19 V HN 1.559 nan 8.190 nan 0.000 0.455 20 A N -0.792 121.955 122.820 -0.121 0.000 2.587 20 A HA 0.854 5.174 4.320 0.000 0.000 0.293 20 A C -1.441 175.974 177.584 -0.281 0.000 1.087 20 A CA -0.614 51.391 52.037 -0.053 0.000 0.692 20 A CB 1.462 20.483 19.000 0.034 0.000 1.291 20 A HN 1.121 nan 8.150 nan 0.000 0.407 21 H N 0.453 119.563 119.070 0.067 0.000 3.013 21 H HA 0.458 5.014 4.556 0.000 0.000 0.326 21 H C -0.927 174.439 175.328 0.064 0.000 0.973 21 H CA -0.247 55.835 56.048 0.057 0.000 1.369 21 H CB 1.321 31.112 29.762 0.048 0.000 1.598 21 H HN 0.476 nan 8.280 nan 0.000 0.518 22 I N 3.345 123.995 120.570 0.132 0.000 2.316 22 I HA 0.071 4.241 4.170 0.000 0.000 0.286 22 I C -0.007 176.170 176.117 0.099 0.000 1.107 22 I CA -0.324 61.036 61.300 0.100 0.000 1.219 22 I CB -0.070 37.961 38.000 0.051 0.000 1.455 22 I HN 0.624 nan 8.210 nan 0.000 0.498 23 H N 5.716 124.800 119.070 0.023 0.000 2.800 23 H HA 0.506 5.062 4.556 0.000 0.000 0.291 23 H C -0.219 175.088 175.328 -0.035 0.000 1.076 23 H CA -0.324 55.715 56.048 -0.015 0.000 1.452 23 H CB 0.891 30.632 29.762 -0.035 0.000 1.461 23 H HN 0.670 nan 8.280 nan 0.000 0.488 24 A N 5.039 127.672 122.820 -0.311 0.000 2.536 24 A HA 0.352 4.672 4.320 0.000 0.000 0.329 24 A C 0.093 177.478 177.584 -0.332 0.000 1.321 24 A CA -0.376 51.540 52.037 -0.201 0.000 0.804 24 A CB -0.113 18.820 19.000 -0.111 0.000 1.126 24 A HN 0.809 nan 8.150 nan 0.000 0.480 25 S N 1.042 116.588 115.700 -0.257 0.000 2.617 25 S HA 0.513 4.983 4.470 0.000 0.000 0.259 25 S C 0.744 175.226 174.600 -0.196 0.000 1.301 25 S CA -0.137 57.888 58.200 -0.291 0.000 0.984 25 S CB 0.047 63.199 63.200 -0.079 0.000 0.954 25 S HN 0.375 nan 8.310 nan 0.000 0.572 26 F N 1.139 121.073 119.950 -0.026 0.000 2.060 26 F HA 0.098 4.625 4.527 0.000 0.000 0.295 26 F C 2.081 177.869 175.800 -0.020 0.000 1.120 26 F CA 1.259 59.244 58.000 -0.025 0.000 1.205 26 F CB -1.377 37.610 39.000 -0.022 0.000 0.986 26 F HN 0.485 nan 8.300 nan 0.000 0.470 27 N N 0.220 119.028 118.700 0.181 0.000 2.421 27 N HA 0.070 4.810 4.740 0.000 0.000 0.201 27 N C -0.791 174.751 175.510 0.054 0.000 1.198 27 N CA 0.154 53.261 53.050 0.094 0.000 0.838 27 N CB -0.133 38.401 38.487 0.079 0.000 1.011 27 N HN 0.322 nan 8.380 nan 0.000 0.463 28 N N -2.178 116.551 118.700 0.048 0.000 4.104 28 N HA 0.165 4.905 4.740 0.000 0.000 0.214 28 N C -2.002 173.531 175.510 0.039 0.000 1.270 28 N CA -0.411 52.661 53.050 0.038 0.000 0.894 28 N CB 0.942 39.453 38.487 0.041 0.000 1.495 28 N HN -0.199 nan 8.380 nan 0.000 0.506 29 T N 1.540 116.123 114.554 0.047 0.000 3.237 29 T HA 0.436 4.786 4.350 0.000 0.000 0.319 29 T C -1.099 173.645 174.700 0.072 0.000 1.037 29 T CA -0.445 61.690 62.100 0.057 0.000 1.048 29 T CB 0.537 69.424 68.868 0.031 0.000 1.081 29 T HN 0.447 nan 8.240 nan 0.000 0.455 30 I N 1.128 121.750 120.570 0.088 0.000 2.525 30 I HA 0.867 5.037 4.170 0.000 0.000 0.301 30 I C -0.179 175.990 176.117 0.086 0.000 0.992 30 I CA -1.215 60.120 61.300 0.058 0.000 1.162 30 I CB 1.518 39.494 38.000 -0.041 0.000 1.332 30 I HN 0.354 nan 8.210 nan 0.000 0.458 31 V N 1.379 121.358 119.914 0.108 0.000 2.325 31 V HA 0.576 4.696 4.120 0.000 0.000 0.280 31 V C -0.084 176.115 176.094 0.175 0.000 1.016 31 V CA -0.287 62.089 62.300 0.127 0.000 0.818 31 V CB 0.437 32.326 31.823 0.110 0.000 1.019 31 V HN 0.923 nan 8.190 nan 0.000 0.434 32 T N 6.734 121.388 114.554 0.167 0.000 2.788 32 T HA 0.590 4.940 4.350 0.000 0.000 0.296 32 T C -0.318 174.512 174.700 0.217 0.000 1.009 32 T CA -0.391 61.832 62.100 0.205 0.000 0.949 32 T CB 0.404 69.332 68.868 0.100 0.000 0.946 32 T HN 0.566 nan 8.240 nan 0.000 0.453 33 I N 5.116 125.808 120.570 0.203 0.000 2.325 33 I HA 0.298 4.468 4.170 0.000 0.000 0.291 33 I C 0.970 177.188 176.117 0.168 0.000 1.019 33 I CA -0.197 61.205 61.300 0.169 0.000 1.302 33 I CB 0.970 39.051 38.000 0.134 0.000 1.401 33 I HN 0.613 nan 8.210 nan 0.000 0.485 34 T N 4.656 119.321 114.554 0.184 0.000 2.807 34 T HA 0.439 4.789 4.350 0.000 0.000 0.277 34 T C -0.836 173.947 174.700 0.140 0.000 1.006 34 T CA -0.657 61.549 62.100 0.177 0.000 1.006 34 T CB 2.041 71.045 68.868 0.226 0.000 1.274 34 T HN 0.638 nan 8.240 nan 0.000 0.569 35 D N -0.304 120.172 120.400 0.126 0.000 2.268 35 D HA 0.305 4.945 4.640 0.000 0.000 0.249 35 D C 1.564 177.911 176.300 0.079 0.000 1.008 35 D CA -0.771 53.286 54.000 0.094 0.000 0.939 35 D CB 1.194 42.046 40.800 0.087 0.000 1.170 35 D HN 0.828 nan 8.370 nan 0.000 0.468 36 R N 0.959 121.490 120.500 0.052 0.000 2.224 36 R HA -0.330 4.010 4.340 0.000 0.000 0.251 36 R C 1.592 177.922 176.300 0.049 0.000 1.123 36 R CA 1.430 57.553 56.100 0.038 0.000 0.944 36 R CB -1.118 29.196 30.300 0.023 0.000 0.910 36 R HN 0.514 nan 8.270 nan 0.000 0.440 37 Q N -0.046 119.781 119.800 0.046 0.000 1.857 37 Q HA -0.129 4.211 4.340 0.000 0.000 0.237 37 Q C 1.936 177.974 176.000 0.064 0.000 1.004 37 Q CA 2.502 58.332 55.803 0.046 0.000 0.881 37 Q CB -0.287 28.474 28.738 0.038 0.000 0.946 37 Q HN 0.769 nan 8.270 nan 0.000 0.421 38 G N -1.284 107.559 108.800 0.072 0.000 4.378 38 G HA2 -0.062 3.898 3.960 0.000 0.000 0.191 38 G HA3 -0.062 3.898 3.960 0.000 0.000 0.191 38 G C -0.265 174.680 174.900 0.076 0.000 0.748 38 G CA -0.445 44.707 45.100 0.086 0.000 0.826 38 G HN 0.193 nan 8.290 nan 0.000 0.464 39 N N 1.832 120.572 118.700 0.068 0.000 2.407 39 N HA 0.480 5.220 4.740 0.000 0.000 0.250 39 N C 0.857 176.426 175.510 0.098 0.000 1.236 39 N CA 0.829 53.920 53.050 0.070 0.000 0.879 39 N CB 1.130 39.656 38.487 0.065 0.000 1.088 39 N HN 0.578 nan 8.380 nan 0.000 0.450 40 A N 1.668 124.548 122.820 0.099 0.000 2.364 40 A HA 0.382 4.702 4.320 0.000 0.000 0.258 40 A C 0.779 178.453 177.584 0.150 0.000 1.131 40 A CA 0.381 52.496 52.037 0.130 0.000 0.800 40 A CB 0.128 19.211 19.000 0.138 0.000 1.086 40 A HN 0.748 nan 8.150 nan 0.000 0.508 41 L N -2.165 119.146 121.223 0.146 0.000 1.768 41 L HA 0.420 4.760 4.340 0.000 0.000 0.178 41 L C 0.834 177.677 176.870 -0.046 0.000 1.256 41 L CA 0.441 55.345 54.840 0.106 0.000 1.175 41 L CB 0.331 42.458 42.059 0.113 0.000 2.460 41 L HN 0.952 nan 8.230 nan 0.000 0.499 42 G N -0.845 107.956 108.800 0.002 0.000 2.646 42 G HA2 0.534 4.494 3.960 0.000 0.000 0.291 42 G HA3 0.534 4.494 3.960 0.000 0.000 0.291 42 G C -2.566 172.402 174.900 0.114 0.000 1.445 42 G CA -0.231 44.821 45.100 -0.081 0.000 0.814 42 G HN 0.161 nan 8.290 nan 0.000 0.495 43 W N -0.937 120.344 121.300 -0.032 0.000 2.982 43 W HA 0.776 5.436 4.660 0.000 0.000 0.344 43 W C -0.983 175.530 176.519 -0.011 0.000 1.215 43 W CA -0.800 56.539 57.345 -0.010 0.000 1.182 43 W CB 0.975 30.436 29.460 0.002 0.000 1.437 43 W HN 1.673 nan 8.180 nan 0.000 0.570 44 A N 0.729 123.909 122.820 0.601 0.000 2.536 44 A HA 0.847 5.167 4.320 0.000 0.000 0.293 44 A C -1.196 176.633 177.584 0.409 0.000 1.119 44 A CA -0.022 52.324 52.037 0.515 0.000 0.654 44 A CB 1.283 20.381 19.000 0.164 0.000 1.291 44 A HN 1.171 nan 8.150 nan 0.000 0.439 45 T N -2.429 112.300 114.554 0.292 0.000 2.686 45 T HA 0.593 4.943 4.350 0.000 0.000 0.308 45 T C 1.045 175.855 174.700 0.183 0.000 1.667 45 T CA 0.771 62.985 62.100 0.189 0.000 0.987 45 T CB 0.503 69.440 68.868 0.116 0.000 1.652 45 T HN 2.290 nan 8.240 nan 0.000 0.496 46 A N 1.354 124.266 122.820 0.153 0.000 1.885 46 A HA 0.050 4.370 4.320 0.000 0.000 0.215 46 A C 2.358 180.088 177.584 0.244 0.000 1.255 46 A CA 2.953 55.099 52.037 0.181 0.000 0.692 46 A CB -1.811 17.236 19.000 0.079 0.000 0.842 46 A HN 1.589 nan 8.150 nan 0.000 0.465 47 G N -1.189 107.710 108.800 0.165 0.000 2.501 47 G HA2 0.101 4.061 3.960 0.000 0.000 0.220 47 G HA3 0.101 4.061 3.960 0.000 0.000 0.220 47 G C 1.104 176.100 174.900 0.160 0.000 1.114 47 G CA 1.142 46.341 45.100 0.165 0.000 0.757 47 G HN 1.085 nan 8.290 nan 0.000 0.559 48 G N -0.360 108.543 108.800 0.171 0.000 3.279 48 G HA2 0.380 4.340 3.960 0.000 0.000 0.230 48 G HA3 0.380 4.340 3.960 0.000 0.000 0.230 48 G C 0.029 175.010 174.900 0.135 0.000 1.230 48 G CA 0.308 45.514 45.100 0.178 0.000 0.891 48 G HN 0.318 nan 8.290 nan 0.000 0.518 49 S N -0.947 114.828 115.700 0.125 0.000 2.614 49 S HA 0.526 4.996 4.470 0.000 0.000 0.259 49 S C 0.982 175.504 174.600 -0.129 0.000 1.118 49 S CA -0.365 57.840 58.200 0.009 0.000 1.065 49 S CB 1.161 64.387 63.200 0.044 0.000 1.121 49 S HN 0.944 nan 8.310 nan 0.000 0.458 50 G N 3.536 112.239 108.800 -0.161 0.000 2.987 50 G HA2 -0.377 3.583 3.960 0.000 0.000 0.363 50 G HA3 -0.377 3.583 3.960 0.000 0.000 0.363 50 G C 0.142 175.017 174.900 -0.043 0.000 1.224 50 G CA 1.405 46.381 45.100 -0.208 0.000 1.042 50 G HN 1.154 nan 8.290 nan 0.000 0.644 51 F N 2.493 122.461 119.950 0.029 0.000 2.563 51 F HA 0.779 5.306 4.527 0.000 0.000 0.363 51 F C 0.969 176.788 175.800 0.032 0.000 1.123 51 F CA -0.896 57.122 58.000 0.030 0.000 1.307 51 F CB 0.035 39.056 39.000 0.034 0.000 1.115 51 F HN 0.499 nan 8.300 nan 0.000 0.592 52 R N 0.555 121.211 120.500 0.260 0.000 3.288 52 R HA 0.625 4.965 4.340 0.000 0.000 0.245 52 R C 0.987 177.337 176.300 0.082 0.000 1.436 52 R CA -0.333 55.855 56.100 0.147 0.000 1.036 52 R CB 0.391 30.757 30.300 0.110 0.000 1.500 52 R HN 0.878 nan 8.270 nan 0.000 0.493 53 G N 0.692 109.526 108.800 0.057 0.000 2.646 53 G HA2 -0.371 3.589 3.960 0.000 0.000 0.324 53 G HA3 -0.371 3.589 3.960 0.000 0.000 0.324 53 G C 0.600 175.511 174.900 0.018 0.000 1.195 53 G CA 1.126 46.247 45.100 0.035 0.000 0.976 53 G HN 0.526 nan 8.290 nan 0.000 0.546 54 S N -0.049 115.654 115.700 0.006 0.000 2.733 54 S HA 0.238 4.708 4.470 0.000 0.000 0.247 54 S C 1.947 176.523 174.600 -0.039 0.000 1.043 54 S CA 0.852 59.042 58.200 -0.016 0.000 1.066 54 S CB -0.023 63.170 63.200 -0.011 0.000 1.045 54 S HN 0.556 nan 8.310 nan 0.000 0.586 55 R N 1.721 122.207 120.500 -0.022 0.000 2.127 55 R HA -0.055 4.285 4.340 0.000 0.000 0.238 55 R C 1.485 177.676 176.300 -0.182 0.000 1.134 55 R CA 1.025 57.104 56.100 -0.035 0.000 0.975 55 R CB -0.323 30.011 30.300 0.057 0.000 0.865 55 R HN 0.428 nan 8.270 nan 0.000 0.447 56 K N -0.010 120.255 120.400 -0.224 0.000 2.627 56 K HA 0.117 4.437 4.320 0.000 0.000 0.269 56 K C 0.851 177.313 176.600 -0.230 0.000 1.029 56 K CA 0.471 56.499 56.287 -0.432 0.000 1.026 56 K CB 0.998 33.320 32.500 -0.297 0.000 1.350 56 K HN -0.035 nan 8.250 nan 0.000 0.506 57 S N -1.290 114.299 115.700 -0.185 0.000 1.467 57 S HA -0.223 4.247 4.470 0.000 0.000 0.243 57 S C 0.340 174.899 174.600 -0.068 0.000 0.713 57 S CA 2.007 60.161 58.200 -0.077 0.000 1.248 57 S CB -2.418 60.765 63.200 -0.030 0.000 1.485 57 S HN 1.215 nan 8.310 nan 0.000 0.508 58 T N 4.542 119.038 114.554 -0.097 0.000 2.939 58 T HA 0.228 4.578 4.350 0.000 0.000 0.312 58 T C -0.696 174.001 174.700 -0.005 0.000 1.064 58 T CA 0.043 62.109 62.100 -0.057 0.000 1.136 58 T CB 0.963 69.786 68.868 -0.075 0.000 1.035 58 T HN 0.433 nan 8.240 nan 0.000 0.538 59 P HA -0.097 nan 4.420 nan 0.000 0.216 59 P C 0.968 178.438 177.300 0.282 0.000 1.150 59 P CA 1.148 64.350 63.100 0.169 0.000 0.837 59 P CB -0.125 31.712 31.700 0.228 0.000 0.786 60 F N -0.271 119.665 119.950 -0.024 0.000 2.703 60 F HA 0.252 4.779 4.527 0.000 0.000 0.299 60 F C 1.877 177.700 175.800 0.039 0.000 1.229 60 F CA -0.097 57.911 58.000 0.012 0.000 1.430 60 F CB -1.068 37.943 39.000 0.018 0.000 1.053 60 F HN 0.047 nan 8.300 nan 0.000 0.513 61 A N -0.756 122.132 122.820 0.113 0.000 1.817 61 A HA 0.543 4.863 4.320 0.000 0.000 0.204 61 A C 1.720 179.395 177.584 0.152 0.000 1.741 61 A CA 0.503 52.563 52.037 0.038 0.000 1.196 61 A CB -0.526 17.963 19.000 -0.852 0.000 1.211 61 A HN 0.068 nan 8.150 nan 0.000 0.450 62 A N 0.514 123.364 122.820 0.049 0.000 2.310 62 A HA 0.315 4.635 4.320 0.000 0.000 0.230 62 A C 1.324 178.945 177.584 0.062 0.000 1.294 62 A CA 1.025 53.101 52.037 0.065 0.000 0.898 62 A CB -0.680 18.341 19.000 0.034 0.000 0.917 62 A HN 0.683 nan 8.150 nan 0.000 0.491 63 Q N -2.415 117.419 119.800 0.057 0.000 2.210 63 Q HA 0.197 4.537 4.340 0.000 0.000 0.252 63 Q C 0.985 176.989 176.000 0.006 0.000 0.811 63 Q CA 0.640 56.448 55.803 0.009 0.000 0.953 63 Q CB -0.148 28.566 28.738 -0.039 0.000 1.136 63 Q HN 0.165 nan 8.270 nan 0.000 0.491 64 V N 0.861 120.811 119.914 0.061 0.000 2.809 64 V HA -0.015 4.105 4.120 0.000 0.000 0.256 64 V C 2.043 178.169 176.094 0.055 0.000 1.080 64 V CA 1.709 64.040 62.300 0.051 0.000 1.102 64 V CB -0.045 31.836 31.823 0.096 0.000 0.705 64 V HN 0.530 nan 8.190 nan 0.000 0.475 65 A N 0.028 122.909 122.820 0.102 0.000 1.854 65 A HA 0.045 4.365 4.320 0.000 0.000 0.214 65 A C 2.482 180.091 177.584 0.042 0.000 1.192 65 A CA 1.743 53.836 52.037 0.094 0.000 0.611 65 A CB -1.148 17.934 19.000 0.136 0.000 0.832 65 A HN 0.745 nan 8.150 nan 0.000 0.442 66 A N 1.065 123.899 122.820 0.024 0.000 1.896 66 A HA -0.292 4.028 4.320 0.000 0.000 0.220 66 A C 1.874 179.412 177.584 -0.076 0.000 1.206 66 A CA 2.228 54.251 52.037 -0.023 0.000 0.647 66 A CB -0.970 18.006 19.000 -0.040 0.000 0.828 66 A HN 0.819 nan 8.150 nan 0.000 0.455 67 E N -0.779 119.374 120.200 -0.078 0.000 2.526 67 E HA -0.058 4.292 4.350 0.000 0.000 0.198 67 E C 1.763 178.314 176.600 -0.082 0.000 1.091 67 E CA 0.613 56.950 56.400 -0.106 0.000 0.880 67 E CB -0.149 29.495 29.700 -0.093 0.000 0.873 67 E HN 0.678 nan 8.360 nan 0.000 0.527 68 R N -0.142 120.326 120.500 -0.053 0.000 2.105 68 R HA 0.059 4.399 4.340 0.000 0.000 0.214 68 R C 1.728 177.990 176.300 -0.062 0.000 1.091 68 R CA 0.993 57.064 56.100 -0.048 0.000 1.007 68 R CB -0.368 29.922 30.300 -0.016 0.000 0.912 68 R HN 0.282 nan 8.270 nan 0.000 0.450 69 C N 0.954 120.228 119.300 -0.043 0.000 2.410 69 C HA -0.064 4.396 4.460 0.000 0.000 0.281 69 C C 2.766 177.709 174.990 -0.079 0.000 1.318 69 C CA 0.902 59.894 59.018 -0.043 0.000 1.776 69 C CB -0.929 26.816 27.740 0.008 0.000 1.942 69 C HN 0.666 nan 8.230 nan 0.000 0.508 70 A N 0.021 122.766 122.820 -0.125 0.000 1.933 70 A HA -0.167 4.153 4.320 0.000 0.000 0.218 70 A C 1.315 178.856 177.584 -0.072 0.000 1.175 70 A CA 1.808 53.760 52.037 -0.142 0.000 0.628 70 A CB -0.420 18.450 19.000 -0.217 0.000 0.814 70 A HN 0.608 nan 8.150 nan 0.000 0.444 71 D N -1.421 118.931 120.400 -0.079 0.000 2.741 71 D HA 0.535 5.175 4.640 0.000 0.000 0.233 71 D C 0.244 176.486 176.300 -0.096 0.000 1.160 71 D CA 0.651 54.609 54.000 -0.069 0.000 1.003 71 D CB -0.166 40.595 40.800 -0.065 0.000 1.064 71 D HN 0.328 nan 8.370 nan 0.000 0.503 72 A N 1.051 123.803 122.820 -0.113 0.000 2.410 72 A HA 0.009 4.329 4.320 0.000 0.000 0.220 72 A C 0.440 177.856 177.584 -0.279 0.000 2.887 72 A CA -0.069 51.856 52.037 -0.187 0.000 1.569 72 A CB -0.087 18.786 19.000 -0.212 0.000 0.172 72 A HN 0.258 nan 8.150 nan 0.000 0.550 73 V N -0.089 119.728 119.914 -0.160 0.000 3.078 73 V HA 0.306 4.426 4.120 0.000 0.000 0.344 73 V C 1.007 177.121 176.094 0.035 0.000 1.409 73 V CA 0.847 63.071 62.300 -0.126 0.000 1.146 73 V CB 0.767 32.604 31.823 0.025 0.000 1.126 73 V HN 0.282 nan 8.190 nan 0.000 0.513 74 K N -0.206 120.210 120.400 0.027 0.000 2.481 74 K HA 0.286 4.606 4.320 0.000 0.000 0.210 74 K C 1.738 178.402 176.600 0.107 0.000 1.161 74 K CA 0.058 56.401 56.287 0.094 0.000 1.023 74 K CB 0.449 32.999 32.500 0.084 0.000 0.971 74 K HN 0.055 nan 8.250 nan 0.000 0.577 75 E N -0.036 120.224 120.200 0.099 0.000 2.209 75 E HA -0.140 4.210 4.350 0.000 0.000 0.196 75 E C 0.125 176.964 176.600 0.400 0.000 0.993 75 E CA 1.140 57.661 56.400 0.203 0.000 0.819 75 E CB -0.010 29.812 29.700 0.203 0.000 0.745 75 E HN 0.170 nan 8.360 nan 0.000 0.477 76 Y N -0.255 120.058 120.300 0.021 0.000 2.593 76 Y HA 0.574 5.124 4.550 0.000 0.000 0.330 76 Y C 1.168 177.077 175.900 0.015 0.000 1.223 76 Y CA -1.842 56.269 58.100 0.017 0.000 1.350 76 Y CB 0.365 38.838 38.460 0.023 0.000 1.499 76 Y HN -0.244 nan 8.280 nan 0.000 0.554 77 G N 1.550 110.450 108.800 0.167 0.000 2.468 77 G HA2 0.577 4.537 3.960 0.000 0.000 0.315 77 G HA3 0.577 4.537 3.960 0.000 0.000 0.315 77 G C -1.119 173.809 174.900 0.047 0.000 1.203 77 G CA -0.387 44.759 45.100 0.076 0.000 0.962 77 G HN 0.338 nan 8.290 nan 0.000 0.476 78 I N 2.798 123.369 120.570 0.002 0.000 2.495 78 I HA 0.210 4.380 4.170 0.000 0.000 0.277 78 I C 0.371 176.379 176.117 -0.181 0.000 1.045 78 I CA -0.561 60.676 61.300 -0.105 0.000 1.135 78 I CB 1.652 39.540 38.000 -0.186 0.000 1.241 78 I HN 0.546 nan 8.210 nan 0.000 0.469 79 K N 2.707 123.032 120.400 -0.126 0.000 2.432 79 K HA 0.048 4.368 4.320 0.000 0.000 0.196 79 K C 0.419 176.923 176.600 -0.161 0.000 1.038 79 K CA 0.437 56.654 56.287 -0.115 0.000 0.986 79 K CB 0.108 32.571 32.500 -0.063 0.000 0.782 79 K HN 0.495 nan 8.250 nan 0.000 0.485 80 N N -0.073 118.500 118.700 -0.211 0.000 3.452 80 N HA 0.269 5.009 4.740 0.000 0.000 0.231 80 N C -2.075 173.312 175.510 -0.206 0.000 1.264 80 N CA -0.732 52.194 53.050 -0.206 0.000 0.928 80 N CB 0.940 39.362 38.487 -0.110 0.000 1.547 80 N HN 0.012 nan 8.380 nan 0.000 0.509 81 L N -1.904 119.211 121.223 -0.180 0.000 2.630 81 L HA 0.826 5.166 4.340 0.000 0.000 0.258 81 L C -0.953 175.887 176.870 -0.050 0.000 1.072 81 L CA -0.744 54.027 54.840 -0.114 0.000 0.885 81 L CB 2.137 44.118 42.059 -0.130 0.000 1.502 81 L HN 0.502 nan 8.230 nan 0.000 0.406 82 E N -0.150 120.030 120.200 -0.034 0.000 2.393 82 E HA 0.790 5.140 4.350 0.000 0.000 0.265 82 E C -1.503 175.076 176.600 -0.036 0.000 0.941 82 E CA -0.984 55.400 56.400 -0.027 0.000 0.801 82 E CB 2.905 32.585 29.700 -0.034 0.000 1.313 82 E HN 0.625 nan 8.360 nan 0.000 0.435 83 V N -1.411 118.476 119.914 -0.045 0.000 2.925 83 V HA 0.626 4.746 4.120 0.000 0.000 0.311 83 V C -0.897 175.138 176.094 -0.098 0.000 1.104 83 V CA -1.013 61.247 62.300 -0.067 0.000 0.954 83 V CB 1.672 33.489 31.823 -0.009 0.000 1.022 83 V HN 0.565 nan 8.190 nan 0.000 0.427 84 M N 3.299 122.806 119.600 -0.156 0.000 2.294 84 M HA 0.625 5.106 4.480 0.000 0.000 0.335 84 M C -0.245 176.050 176.300 -0.009 0.000 1.079 84 M CA -0.501 54.743 55.300 -0.093 0.000 0.982 84 M CB 2.045 34.563 32.600 -0.137 0.000 1.651 84 M HN 0.754 nan 8.290 nan 0.000 0.437 85 V N 1.278 121.195 119.914 0.006 0.000 2.260 85 V HA 0.414 4.534 4.120 0.000 0.000 0.262 85 V C -0.062 176.030 176.094 -0.004 0.000 1.163 85 V CA -0.857 61.446 62.300 0.005 0.000 1.194 85 V CB -0.496 31.324 31.823 -0.005 0.000 1.339 85 V HN 0.799 nan 8.190 nan 0.000 0.492 86 K N 3.087 123.500 120.400 0.023 0.000 2.228 86 K HA 0.563 4.883 4.320 0.000 0.000 0.284 86 K C 0.516 177.020 176.600 -0.160 0.000 1.088 86 K CA 0.943 57.225 56.287 -0.009 0.000 0.941 86 K CB -0.254 32.300 32.500 0.090 0.000 1.158 86 K HN 1.195 nan 8.250 nan 0.000 0.438 87 G N 4.469 113.156 108.800 -0.189 0.000 2.764 87 G HA2 -0.100 3.860 3.960 0.000 0.000 0.678 87 G HA3 -0.100 3.860 3.960 0.000 0.000 0.678 87 G C -3.089 171.685 174.900 -0.209 0.000 1.341 87 G CA -1.020 43.894 45.100 -0.309 0.000 0.836 87 G HN 0.414 nan 8.290 nan 0.000 0.632 88 P HA 0.737 nan 4.420 nan 0.000 0.333 88 P C 1.059 178.316 177.300 -0.070 0.000 1.315 88 P CA 1.091 64.130 63.100 -0.102 0.000 0.746 88 P CB 0.836 32.500 31.700 -0.059 0.000 1.575 89 G N -0.815 108.037 108.800 0.088 0.000 2.500 89 G HA2 -0.113 3.847 3.960 0.000 0.000 0.209 89 G HA3 -0.113 3.847 3.960 0.000 0.000 0.209 89 G C -2.195 172.772 174.900 0.112 0.000 1.283 89 G CA 0.032 45.249 45.100 0.195 0.000 0.960 89 G HN 0.422 nan 8.290 nan 0.000 0.528 90 P HA 0.176 nan 4.420 nan 0.000 0.236 90 P C 1.034 178.363 177.300 0.048 0.000 1.177 90 P CA 1.914 65.052 63.100 0.063 0.000 0.773 90 P CB 0.220 31.951 31.700 0.052 0.000 0.878 91 G N 0.596 109.420 108.800 0.040 0.000 4.658 91 G HA2 0.124 4.084 3.960 0.000 0.000 0.279 91 G HA3 0.124 4.084 3.960 0.000 0.000 0.279 91 G C 0.820 175.737 174.900 0.028 0.000 0.997 91 G CA -0.403 44.720 45.100 0.037 0.000 0.765 91 G HN 0.222 nan 8.290 nan 0.000 0.442 92 R N -0.270 120.244 120.500 0.023 0.000 2.362 92 R HA 0.339 4.680 4.340 0.000 0.000 0.227 92 R C 1.283 177.594 176.300 0.019 0.000 0.905 92 R CA 0.562 56.669 56.100 0.011 0.000 1.067 92 R CB 0.165 30.461 30.300 -0.007 0.000 1.078 92 R HN 0.323 nan 8.270 nan 0.000 0.516 93 E N 1.008 121.226 120.200 0.029 0.000 2.419 93 E HA -0.047 4.303 4.350 0.000 0.000 0.197 93 E C 1.426 178.047 176.600 0.035 0.000 0.920 93 E CA 0.991 57.410 56.400 0.031 0.000 1.085 93 E CB -0.165 29.556 29.700 0.035 0.000 1.084 93 E HN 0.227 nan 8.360 nan 0.000 0.490 94 S N 0.502 116.232 115.700 0.050 0.000 2.402 94 S HA -0.188 4.282 4.470 0.000 0.000 0.233 94 S C 2.160 176.776 174.600 0.026 0.000 1.030 94 S CA 2.184 60.416 58.200 0.054 0.000 1.003 94 S CB -1.104 62.158 63.200 0.103 0.000 0.813 94 S HN 0.354 nan 8.310 nan 0.000 0.477 95 T N 1.604 116.175 114.554 0.028 0.000 2.652 95 T HA -0.002 4.348 4.350 0.000 0.000 0.267 95 T C 1.626 176.330 174.700 0.008 0.000 1.039 95 T CA 1.649 63.760 62.100 0.018 0.000 1.153 95 T CB -0.619 68.265 68.868 0.027 0.000 0.863 95 T HN 0.531 nan 8.240 nan 0.000 0.428 96 I N 0.315 120.895 120.570 0.015 0.000 2.700 96 I HA -0.113 4.057 4.170 0.000 0.000 0.261 96 I C 2.859 178.981 176.117 0.009 0.000 1.219 96 I CA 0.905 62.215 61.300 0.017 0.000 1.463 96 I CB -0.309 37.705 38.000 0.023 0.000 1.092 96 I HN 0.272 nan 8.210 nan 0.000 0.452 97 R N 0.822 121.323 120.500 0.001 0.000 2.055 97 R HA -0.047 4.293 4.340 0.000 0.000 0.228 97 R C 2.086 178.367 176.300 -0.032 0.000 1.143 97 R CA 1.450 57.544 56.100 -0.009 0.000 0.945 97 R CB -0.317 29.977 30.300 -0.010 0.000 0.841 97 R HN 0.253 nan 8.270 nan 0.000 0.429 98 A N 1.517 124.304 122.820 -0.055 0.000 2.258 98 A HA -0.007 4.313 4.320 0.000 0.000 0.206 98 A C 1.619 179.139 177.584 -0.106 0.000 1.222 98 A CA 0.421 52.409 52.037 -0.080 0.000 0.822 98 A CB -0.286 18.659 19.000 -0.092 0.000 0.804 98 A HN 0.110 nan 8.150 nan 0.000 0.483 99 L N 0.707 121.884 121.223 -0.077 0.000 1.946 99 L HA -0.107 4.233 4.340 0.000 0.000 0.213 99 L C 2.686 179.529 176.870 -0.046 0.000 1.149 99 L CA 1.678 56.461 54.840 -0.095 0.000 0.910 99 L CB -1.352 40.712 42.059 0.008 0.000 0.939 99 L HN 0.679 nan 8.230 nan 0.000 0.501 100 N N 1.165 119.909 118.700 0.073 0.000 2.182 100 N HA -0.298 4.442 4.740 0.000 0.000 0.200 100 N C 1.432 176.992 175.510 0.084 0.000 0.989 100 N CA 2.474 55.598 53.050 0.124 0.000 0.907 100 N CB -0.672 37.862 38.487 0.078 0.000 1.048 100 N HN 0.421 nan 8.380 nan 0.000 0.494 101 A N 1.023 123.855 122.820 0.020 0.000 1.872 101 A HA 0.334 4.654 4.320 0.000 0.000 0.214 101 A C 2.361 179.940 177.584 -0.008 0.000 1.187 101 A CA 1.885 53.924 52.037 0.005 0.000 0.614 101 A CB -1.032 17.958 19.000 -0.016 0.000 0.826 101 A HN 0.620 nan 8.150 nan 0.000 0.442 102 A N -1.031 121.754 122.820 -0.059 0.000 2.253 102 A HA 0.387 4.707 4.320 0.000 0.000 0.203 102 A C 1.348 178.911 177.584 -0.034 0.000 1.272 102 A CA 1.145 53.133 52.037 -0.083 0.000 0.847 102 A CB -1.476 17.424 19.000 -0.166 0.000 0.772 102 A HN 2.022 nan 8.150 nan 0.000 0.494 103 G N -2.050 106.785 108.800 0.060 0.000 2.580 103 G HA2 -0.045 3.915 3.960 0.000 0.000 0.204 103 G HA3 -0.045 3.915 3.960 0.000 0.000 0.204 103 G C -0.613 174.540 174.900 0.421 0.000 1.107 103 G CA -0.389 44.810 45.100 0.164 0.000 0.881 103 G HN 0.325 nan 8.290 nan 0.000 0.497 104 F N -0.730 119.220 119.950 -0.001 0.000 2.591 104 F HA 0.829 5.356 4.527 0.000 0.000 0.309 104 F C 0.377 176.178 175.800 0.001 0.000 1.098 104 F CA -1.654 56.346 58.000 0.001 0.000 0.937 104 F CB 2.164 41.164 39.000 0.000 0.000 1.250 104 F HN 0.304 nan 8.300 nan 0.000 0.447 105 R N 1.657 122.151 120.500 -0.011 0.000 2.523 105 R HA 0.859 5.199 4.340 0.000 0.000 0.229 105 R C -1.583 174.713 176.300 -0.007 0.000 1.265 105 R CA -0.453 55.637 56.100 -0.017 0.000 1.081 105 R CB 0.690 30.950 30.300 -0.067 0.000 1.540 105 R HN 0.580 nan 8.270 nan 0.000 0.560 106 I N -0.481 120.081 120.570 -0.014 0.000 2.784 106 I HA 0.087 4.257 4.170 0.000 0.000 0.279 106 I C -0.161 175.952 176.117 -0.006 0.000 1.613 106 I CA 0.425 61.724 61.300 -0.001 0.000 1.161 106 I CB 1.010 39.032 38.000 0.036 0.000 1.576 106 I HN 0.703 nan 8.210 nan 0.000 0.414 107 T N 4.918 119.463 114.554 -0.015 0.000 2.588 107 T HA 0.031 4.381 4.350 0.000 0.000 0.261 107 T C 0.556 175.253 174.700 -0.004 0.000 1.069 107 T CA 1.946 64.039 62.100 -0.011 0.000 1.172 107 T CB -0.362 68.497 68.868 -0.015 0.000 0.863 107 T HN 0.862 nan 8.240 nan 0.000 0.408 108 N N -0.928 117.770 118.700 -0.004 0.000 3.308 108 N HA 0.420 5.160 4.740 0.000 0.000 0.276 108 N C -1.930 173.579 175.510 -0.002 0.000 1.533 108 N CA -0.947 52.103 53.050 -0.001 0.000 0.878 108 N CB 0.844 39.330 38.487 -0.002 0.000 1.566 108 N HN 0.106 nan 8.380 nan 0.000 0.546 109 I N 0.168 120.738 120.570 0.000 0.000 2.530 109 I HA 0.517 4.687 4.170 0.000 0.000 0.297 109 I C -0.659 175.456 176.117 -0.004 0.000 1.011 109 I CA -0.871 60.427 61.300 -0.002 0.000 1.107 109 I CB 1.920 39.923 38.000 0.004 0.000 1.285 109 I HN 0.748 nan 8.210 nan 0.000 0.436 110 T N -0.103 114.445 114.554 -0.009 0.000 2.879 110 T HA 0.308 4.658 4.350 0.000 0.000 0.290 110 T C -0.894 173.806 174.700 -0.001 0.000 0.993 110 T CA -0.831 61.266 62.100 -0.004 0.000 0.975 110 T CB 2.301 71.164 68.868 -0.007 0.000 0.981 110 T HN 0.555 nan 8.240 nan 0.000 0.439 111 D N 2.572 122.975 120.400 0.006 0.000 2.225 111 D HA 0.307 4.947 4.640 0.000 0.000 0.248 111 D C 0.528 176.838 176.300 0.017 0.000 1.096 111 D CA -0.545 53.460 54.000 0.008 0.000 0.863 111 D CB 1.631 42.435 40.800 0.006 0.000 1.156 111 D HN 0.616 nan 8.370 nan 0.000 0.450 112 V N 0.971 120.899 119.914 0.024 0.000 2.771 112 V HA 0.320 4.440 4.120 0.000 0.000 0.355 112 V C 0.175 176.287 176.094 0.029 0.000 1.289 112 V CA -0.658 61.665 62.300 0.039 0.000 1.231 112 V CB 0.051 31.919 31.823 0.074 0.000 1.396 112 V HN 0.366 nan 8.190 nan 0.000 0.628 113 T N 2.665 117.224 114.554 0.007 0.000 2.913 113 T HA 0.520 4.870 4.350 0.000 0.000 0.287 113 T C -2.278 172.421 174.700 -0.001 0.000 1.008 113 T CA -0.852 61.239 62.100 -0.015 0.000 1.067 113 T CB 1.199 70.043 68.868 -0.039 0.000 0.996 113 T HN 0.342 nan 8.240 nan 0.000 0.513 114 P HA 0.199 nan 4.420 nan 0.000 0.267 114 P C -0.888 176.424 177.300 0.019 0.000 1.195 114 P CA -0.033 63.071 63.100 0.007 0.000 0.773 114 P CB 0.037 31.734 31.700 -0.005 0.000 0.837 115 I N 0.013 120.608 120.570 0.041 0.000 2.594 115 I HA 0.292 4.462 4.170 0.000 0.000 0.272 115 I C -2.389 173.800 176.117 0.119 0.000 1.225 115 I CA -2.038 59.300 61.300 0.064 0.000 1.084 115 I CB 0.230 38.274 38.000 0.074 0.000 1.324 115 I HN 0.134 nan 8.210 nan 0.000 0.481 116 P HA 0.299 nan 4.420 nan 0.000 0.272 116 P C -0.636 176.811 177.300 0.245 0.000 1.240 116 P CA 0.022 63.204 63.100 0.137 0.000 0.791 116 P CB 0.780 32.523 31.700 0.071 0.000 0.978 117 H N -0.029 119.042 119.070 0.003 0.000 2.499 117 H HA 0.224 4.780 4.556 0.000 0.000 0.262 117 H C -0.399 174.931 175.328 0.003 0.000 1.363 117 H CA -0.629 55.421 56.048 0.003 0.000 1.072 117 H CB -1.320 28.444 29.762 0.003 0.000 1.602 117 H HN 0.326 nan 8.280 nan 0.000 0.526 118 N N 0.422 119.168 118.700 0.078 0.000 2.498 118 N HA -0.155 4.585 4.740 0.000 0.000 0.297 118 N C 1.099 176.642 175.510 0.055 0.000 1.338 118 N CA 1.065 54.144 53.050 0.048 0.000 0.681 118 N CB -0.485 38.019 38.487 0.028 0.000 0.952 118 N HN 0.795 nan 8.380 nan 0.000 0.524 119 G N -0.980 107.848 108.800 0.047 0.000 2.759 119 G HA2 0.273 4.233 3.960 0.000 0.000 0.197 119 G HA3 0.273 4.233 3.960 0.000 0.000 0.197 119 G C 0.186 175.100 174.900 0.023 0.000 1.067 119 G CA 0.725 45.846 45.100 0.035 0.000 0.742 119 G HN 0.628 nan 8.290 nan 0.000 0.651 120 C N -0.443 118.870 119.300 0.021 0.000 3.080 120 C HA 0.785 5.245 4.460 0.000 0.000 0.307 120 C C 0.071 175.070 174.990 0.015 0.000 1.311 120 C CA -1.369 57.658 59.018 0.015 0.000 1.533 120 C CB 1.681 29.429 27.740 0.013 0.000 1.970 120 C HN 0.444 nan 8.230 nan 0.000 0.467 121 R N 1.609 122.116 120.500 0.012 0.000 2.490 121 R HA 0.614 4.954 4.340 0.000 0.000 0.278 121 R C -2.278 174.029 176.300 0.013 0.000 1.069 121 R CA -0.254 55.853 56.100 0.012 0.000 1.080 121 R CB 0.562 30.868 30.300 0.010 0.000 1.030 121 R HN 0.727 nan 8.270 nan 0.000 0.491 122 P HA 0.447 nan 4.420 nan 0.000 0.288 122 P C -2.753 174.556 177.300 0.016 0.000 1.300 122 P CA -2.022 61.088 63.100 0.016 0.000 0.910 122 P CB 0.693 32.404 31.700 0.019 0.000 1.256 123 P HA 0.040 nan 4.420 nan 0.000 0.258 123 P C 1.034 178.345 177.300 0.018 0.000 1.214 123 P CA -0.003 63.108 63.100 0.018 0.000 0.872 123 P CB 0.223 31.936 31.700 0.023 0.000 0.890 124 K N 4.477 124.886 120.400 0.014 0.000 2.293 124 K HA -0.263 4.057 4.320 0.000 0.000 0.204 124 K C 1.055 177.663 176.600 0.012 0.000 1.045 124 K CA 1.318 57.612 56.287 0.011 0.000 0.933 124 K CB -0.090 32.415 32.500 0.008 0.000 0.736 124 K HN 0.242 nan 8.250 nan 0.000 0.463 125 K N 0.475 120.883 120.400 0.014 0.000 2.522 125 K HA -0.240 4.080 4.320 0.000 0.000 0.099 125 K C -0.282 176.325 176.600 0.012 0.000 0.857 125 K CA 2.235 58.531 56.287 0.015 0.000 0.784 125 K CB -0.399 32.115 32.500 0.023 0.000 0.333 125 K HN 0.272 nan 8.250 nan 0.000 1.065 126 R N 1.791 122.299 120.500 0.013 0.000 3.588 126 R HA -0.153 4.187 4.340 0.000 0.000 0.321 126 R C 0.325 176.626 176.300 0.001 0.000 0.664 126 R CA 0.750 56.854 56.100 0.006 0.000 1.038 126 R CB -0.495 29.807 30.300 0.003 0.000 0.907 126 R HN 0.313 nan 8.270 nan 0.000 0.358 127 R N 2.555 123.055 120.500 0.001 0.000 3.130 127 R HA 0.134 4.474 4.340 0.000 0.000 0.348 127 R C 0.207 176.505 176.300 -0.004 0.000 1.241 127 R CA -0.276 55.823 56.100 -0.002 0.000 1.141 127 R CB 0.381 30.681 30.300 -0.000 0.000 1.453 127 R HN 0.240 nan 8.270 nan 0.000 0.590 128 V N 0.000 119.910 119.914 -0.006 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 128 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556