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 2xu8_1_A DATA FIRST_RESID 20 DATA SEQUENCE DWSGPIEQPL WSLPAAPGLS RWLIVHNLSS AAADGLYHVE VLERRQGQQP DATA SEQUENCE WQFQRLAAHL ALTEQALRAS IVAPLKRGGV YPESYQFAYR QWQERQAAGQ DATA SEQUENCE APVcRRTVDE cLRAPD 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.338 176.300 0.064 0.000 2.045 20 D CA 0.000 54.027 54.000 0.046 0.000 0.868 20 D CB 0.000 40.810 40.800 0.016 0.000 0.688 21 W N 2.665 123.922 121.300 -0.072 0.000 2.381 21 W HA 0.171 4.831 4.660 -0.000 0.000 0.321 21 W C 0.616 177.090 176.519 -0.075 0.000 1.407 21 W CA 0.381 57.679 57.345 -0.078 0.000 1.274 21 W CB 0.656 30.019 29.460 -0.160 0.000 1.310 21 W HN 0.424 nan 8.180 nan 0.000 0.551 22 S N 3.573 118.923 115.700 -0.583 0.000 2.512 22 S HA 0.205 4.675 4.470 -0.000 0.000 0.216 22 S C 0.844 175.204 174.600 -0.400 0.000 1.006 22 S CA 0.153 58.132 58.200 -0.367 0.000 0.915 22 S CB 0.327 63.367 63.200 -0.267 0.000 0.824 22 S HN 0.451 nan 8.310 nan 0.000 0.497 23 G N 2.782 111.116 108.800 -0.778 0.000 2.621 23 G HA2 0.515 4.475 3.960 -0.000 0.000 0.271 23 G HA3 0.515 4.475 3.960 -0.000 0.000 0.271 23 G C -2.644 172.336 174.900 0.133 0.000 1.236 23 G CA -1.441 43.487 45.100 -0.287 0.000 0.958 23 G HN 0.265 nan 8.290 nan 0.000 0.512 24 P HA 0.197 nan 4.420 nan 0.000 0.269 24 P C -0.527 177.025 177.300 0.419 0.000 1.215 24 P CA 0.087 63.342 63.100 0.259 0.000 0.780 24 P CB 1.004 32.821 31.700 0.196 0.000 0.898 25 I N 1.968 122.718 120.570 0.301 0.000 2.460 25 I HA 0.210 4.380 4.170 -0.000 0.000 0.277 25 I C 0.835 177.146 176.117 0.325 0.000 1.057 25 I CA 0.162 61.648 61.300 0.310 0.000 1.179 25 I CB 0.564 38.546 38.000 -0.029 0.000 1.329 25 I HN 0.290 nan 8.210 nan 0.000 0.478 26 E N 4.317 124.729 120.200 0.352 0.000 2.630 26 E HA 0.085 4.435 4.350 -0.000 0.000 0.218 26 E C -0.370 176.333 176.600 0.171 0.000 0.977 26 E CA -0.137 56.395 56.400 0.220 0.000 1.038 26 E CB 0.840 30.637 29.700 0.162 0.000 1.051 26 E HN 0.632 nan 8.360 nan 0.000 0.487 27 Q N -0.972 118.953 119.800 0.208 0.000 2.456 27 Q HA 0.361 4.701 4.340 -0.000 0.000 0.284 27 Q C -2.587 173.514 176.000 0.169 0.000 1.061 27 Q CA -1.847 54.007 55.803 0.085 0.000 0.799 27 Q CB 1.542 30.234 28.738 -0.077 0.000 1.445 27 Q HN -0.275 nan 8.270 nan 0.000 0.411 28 P HA 0.105 nan 4.420 nan 0.000 0.235 28 P C -0.407 176.994 177.300 0.168 0.000 1.177 28 P CA 0.485 63.730 63.100 0.241 0.000 0.785 28 P CB 0.555 32.445 31.700 0.318 0.000 0.885 29 L N -0.145 120.990 121.223 -0.147 0.000 2.272 29 L HA 0.408 4.748 4.340 -0.000 0.000 0.289 29 L C -0.722 175.826 176.870 -0.537 0.000 1.032 29 L CA -0.609 54.136 54.840 -0.158 0.000 0.810 29 L CB 0.693 42.668 42.059 -0.141 0.000 1.205 29 L HN -0.127 nan 8.230 nan 0.000 0.422 30 W N 1.371 122.667 121.300 -0.006 0.000 2.957 30 W HA 0.440 5.100 4.660 -0.000 0.000 0.336 30 W C -0.103 176.413 176.519 -0.005 0.000 1.087 30 W CA -0.419 56.870 57.345 -0.094 0.000 1.235 30 W CB 2.040 31.385 29.460 -0.191 0.000 1.399 30 W HN 0.281 nan 8.180 nan 0.000 0.480 31 S N 2.738 118.529 115.700 0.152 0.000 2.580 31 S HA 0.589 5.059 4.470 -0.000 0.000 0.274 31 S C -0.228 174.451 174.600 0.132 0.000 1.329 31 S CA -0.382 57.901 58.200 0.137 0.000 1.036 31 S CB 0.333 63.565 63.200 0.053 0.000 0.919 31 S HN 0.293 nan 8.310 nan 0.000 0.515 32 L N 2.651 123.948 121.223 0.124 0.000 2.303 32 L HA 0.536 4.875 4.340 -0.000 0.000 0.266 32 L C -2.353 174.559 176.870 0.070 0.000 1.011 32 L CA -2.656 52.231 54.840 0.079 0.000 0.818 32 L CB 1.082 43.178 42.059 0.062 0.000 1.326 32 L HN 0.362 nan 8.230 nan 0.000 0.435 33 P HA 0.258 nan 4.420 nan 0.000 0.269 33 P C -1.235 176.093 177.300 0.048 0.000 1.209 33 P CA -0.070 63.058 63.100 0.047 0.000 0.776 33 P CB 0.816 32.539 31.700 0.037 0.000 0.876 34 A N 1.734 124.582 122.820 0.046 0.000 2.587 34 A HA 0.743 5.063 4.320 -0.000 0.000 0.293 34 A C -0.706 176.900 177.584 0.036 0.000 1.087 34 A CA -0.600 51.465 52.037 0.046 0.000 0.692 34 A CB 1.161 20.199 19.000 0.064 0.000 1.291 34 A HN 0.540 nan 8.150 nan 0.000 0.407 35 A N 1.125 123.965 122.820 0.032 0.000 2.466 35 A HA 0.587 4.907 4.320 -0.000 0.000 0.238 35 A C -2.340 175.259 177.584 0.024 0.000 1.074 35 A CA -0.825 51.227 52.037 0.025 0.000 0.774 35 A CB -0.890 18.123 19.000 0.022 0.000 1.015 35 A HN 0.526 nan 8.150 nan 0.000 0.498 36 P HA 0.250 nan 4.420 nan 0.000 0.264 36 P C 0.989 178.297 177.300 0.014 0.000 1.183 36 P CA 1.859 64.968 63.100 0.015 0.000 0.763 36 P CB 0.517 32.224 31.700 0.011 0.000 0.807 37 G N 1.509 110.316 108.800 0.012 0.000 2.176 37 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 37 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 37 G C -0.171 174.739 174.900 0.017 0.000 0.979 37 G CA -0.225 44.881 45.100 0.009 0.000 0.641 37 G HN 0.460 nan 8.290 nan 0.000 0.530 38 L N 0.704 121.945 121.223 0.029 0.000 2.333 38 L HA 0.752 5.092 4.340 -0.000 0.000 0.269 38 L C -0.122 176.788 176.870 0.066 0.000 1.010 38 L CA -0.961 53.910 54.840 0.052 0.000 0.818 38 L CB 2.295 44.389 42.059 0.058 0.000 1.306 38 L HN 0.077 nan 8.230 nan 0.000 0.430 39 S N 1.464 117.229 115.700 0.108 0.000 2.498 39 S HA 0.552 5.022 4.470 -0.000 0.000 0.317 39 S C -0.679 174.107 174.600 0.309 0.000 1.090 39 S CA -0.691 57.598 58.200 0.147 0.000 1.089 39 S CB 1.810 65.047 63.200 0.061 0.000 0.997 39 S HN 0.507 nan 8.310 nan 0.000 0.470 40 R N 2.336 123.002 120.500 0.277 0.000 2.534 40 R HA 0.666 5.006 4.340 -0.000 0.000 0.301 40 R C -1.724 174.793 176.300 0.362 0.000 0.961 40 R CA -0.705 55.559 56.100 0.273 0.000 0.871 40 R CB 1.184 31.555 30.300 0.118 0.000 1.170 40 R HN 0.832 nan 8.270 nan 0.000 0.446 41 W N 4.544 125.844 121.300 -0.000 0.000 3.075 41 W HA 0.552 5.211 4.660 -0.000 0.000 0.334 41 W C -2.206 174.316 176.519 0.005 0.000 1.243 41 W CA -1.223 56.120 57.345 -0.003 0.000 1.170 41 W CB 0.641 30.083 29.460 -0.030 0.000 1.452 41 W HN 0.366 nan 8.180 nan 0.000 0.572 42 L N 0.888 122.178 121.223 0.111 0.000 2.333 42 L HA 0.816 5.156 4.340 -0.000 0.000 0.263 42 L C -1.079 175.863 176.870 0.119 0.000 1.014 42 L CA -1.829 53.001 54.840 -0.018 0.000 0.820 42 L CB 1.742 43.804 42.059 0.005 0.000 1.352 42 L HN 0.572 nan 8.230 nan 0.000 0.421 43 I N 1.785 122.376 120.570 0.035 0.000 2.382 43 I HA 0.415 4.585 4.170 -0.000 0.000 0.286 43 I C -0.676 175.495 176.117 0.091 0.000 1.002 43 I CA -1.008 60.301 61.300 0.016 0.000 1.135 43 I CB 1.977 39.843 38.000 -0.223 0.000 1.288 43 I HN 0.371 nan 8.210 nan 0.000 0.448 44 V N 6.055 126.074 119.914 0.174 0.000 2.455 44 V HA 0.064 4.184 4.120 -0.000 0.000 0.273 44 V C 1.105 177.370 176.094 0.286 0.000 1.045 44 V CA -0.035 62.419 62.300 0.258 0.000 0.976 44 V CB 0.377 32.375 31.823 0.292 0.000 0.993 44 V HN 0.721 nan 8.190 nan 0.000 0.475 45 H N 4.309 123.557 119.070 0.297 0.000 2.563 45 H HA 0.084 4.640 4.556 -0.000 0.000 0.264 45 H C 0.888 176.419 175.328 0.338 0.000 0.957 45 H CA 0.747 57.028 56.048 0.387 0.000 1.173 45 H CB 0.613 30.535 29.762 0.267 0.000 1.420 45 H HN 0.783 nan 8.280 nan 0.000 0.551 46 N N 0.519 119.448 118.700 0.382 0.000 2.433 46 N HA 0.016 4.756 4.740 -0.000 0.000 0.270 46 N C 1.100 176.728 175.510 0.196 0.000 1.354 46 N CA -0.150 53.057 53.050 0.261 0.000 0.889 46 N CB -0.449 38.202 38.487 0.272 0.000 1.285 46 N HN 0.190 nan 8.380 nan 0.000 0.503 47 L N 0.754 122.109 121.223 0.220 0.000 2.021 47 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 47 L C 2.332 179.270 176.870 0.114 0.000 1.074 47 L CA 2.172 57.134 54.840 0.204 0.000 0.760 47 L CB -0.374 41.807 42.059 0.203 0.000 0.889 47 L HN 0.388 nan 8.230 nan 0.000 0.433 48 S N -1.889 113.855 115.700 0.074 0.000 2.507 48 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 48 S C 1.585 176.200 174.600 0.024 0.000 0.988 48 S CA 0.862 59.084 58.200 0.035 0.000 0.944 48 S CB -0.162 63.042 63.200 0.007 0.000 0.762 48 S HN 0.538 nan 8.310 nan 0.000 0.526 49 S N -0.554 115.165 115.700 0.031 0.000 2.701 49 S HA 0.635 5.105 4.470 -0.000 0.000 0.242 49 S C 1.564 176.152 174.600 -0.020 0.000 1.025 49 S CA 0.077 58.285 58.200 0.013 0.000 1.016 49 S CB 0.189 63.407 63.200 0.030 0.000 0.977 49 S HN 0.560 nan 8.310 nan 0.000 0.546 50 A N 1.994 124.772 122.820 -0.069 0.000 1.978 50 A HA 0.246 4.566 4.320 -0.000 0.000 0.220 50 A C 2.411 179.848 177.584 -0.245 0.000 1.170 50 A CA 1.690 53.575 52.037 -0.253 0.000 0.636 50 A CB -1.295 17.358 19.000 -0.578 0.000 0.810 50 A HN 0.920 nan 8.150 nan 0.000 0.448 51 A N -0.161 122.574 122.820 -0.141 0.000 1.873 51 A HA 0.182 4.502 4.320 -0.000 0.000 0.215 51 A C 2.523 180.069 177.584 -0.063 0.000 1.186 51 A CA 2.064 54.046 52.037 -0.092 0.000 0.616 51 A CB -1.054 17.920 19.000 -0.042 0.000 0.823 51 A HN 1.065 nan 8.150 nan 0.000 0.442 52 A N -0.137 122.659 122.820 -0.040 0.000 1.930 52 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 52 A C 1.721 179.295 177.584 -0.016 0.000 1.175 52 A CA 1.842 53.867 52.037 -0.021 0.000 0.627 52 A CB -0.529 18.466 19.000 -0.009 0.000 0.815 52 A HN 0.452 nan 8.150 nan 0.000 0.443 53 D N -1.110 119.280 120.400 -0.018 0.000 2.178 53 D HA 0.098 4.737 4.640 -0.000 0.000 0.202 53 D C 1.659 177.949 176.300 -0.017 0.000 0.974 53 D CA 1.536 55.543 54.000 0.013 0.000 0.841 53 D CB -0.360 40.480 40.800 0.066 0.000 0.953 53 D HN 0.633 nan 8.370 nan 0.000 0.478 54 G N -0.190 108.565 108.800 -0.075 0.000 2.184 54 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.264 54 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.264 54 G C 0.176 175.001 174.900 -0.125 0.000 0.975 54 G CA 0.512 45.561 45.100 -0.084 0.000 0.642 54 G HN 0.353 nan 8.290 nan 0.000 0.536 55 L N -1.551 119.555 121.223 -0.195 0.000 2.465 55 L HA 0.610 4.950 4.340 -0.000 0.000 0.257 55 L C -0.631 175.994 176.870 -0.410 0.000 0.988 55 L CA -1.487 53.194 54.840 -0.264 0.000 0.827 55 L CB 1.641 43.518 42.059 -0.304 0.000 1.397 55 L HN 0.019 nan 8.230 nan 0.000 0.410 56 Y N 0.677 120.844 120.300 -0.221 0.000 2.323 56 Y HA 0.396 4.946 4.550 -0.000 0.000 0.331 56 Y C 0.063 175.799 175.900 -0.273 0.000 1.092 56 Y CA -0.333 57.675 58.100 -0.153 0.000 1.150 56 Y CB 0.929 39.334 38.460 -0.092 0.000 1.200 56 Y HN 0.301 nan 8.280 nan 0.000 0.472 57 H N 3.116 122.319 119.070 0.221 0.000 2.551 57 H HA 0.532 5.088 4.556 -0.000 0.000 0.321 57 H C -0.570 174.866 175.328 0.179 0.000 1.028 57 H CA -0.546 55.607 56.048 0.175 0.000 1.215 57 H CB 1.376 31.301 29.762 0.273 0.000 1.414 57 H HN 0.567 nan 8.280 nan 0.000 0.480 58 V N 0.863 120.853 119.914 0.126 0.000 3.074 58 V HA 0.579 4.699 4.120 -0.000 0.000 0.314 58 V C -0.348 175.766 176.094 0.032 0.000 1.117 58 V CA -1.017 61.360 62.300 0.128 0.000 1.014 58 V CB 2.898 34.748 31.823 0.044 0.000 1.057 58 V HN 0.735 nan 8.190 nan 0.000 0.438 59 E N 0.998 121.240 120.200 0.071 0.000 2.199 59 E HA 0.707 5.056 4.350 -0.000 0.000 0.269 59 E C -1.805 174.728 176.600 -0.111 0.000 0.899 59 E CA -0.787 55.598 56.400 -0.025 0.000 0.772 59 E CB 2.317 32.032 29.700 0.025 0.000 1.155 59 E HN 0.742 nan 8.360 nan 0.000 0.408 60 V N 5.534 125.359 119.914 -0.149 0.000 2.448 60 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 60 V C -0.543 175.373 176.094 -0.298 0.000 1.025 60 V CA -0.656 61.514 62.300 -0.217 0.000 0.859 60 V CB 1.085 32.828 31.823 -0.132 0.000 0.988 60 V HN 0.585 nan 8.190 nan 0.000 0.431 61 L N 3.656 124.532 121.223 -0.578 0.000 2.333 61 L HA 0.789 5.129 4.340 -0.000 0.000 0.263 61 L C -0.369 176.160 176.870 -0.569 0.000 1.014 61 L CA -0.403 54.012 54.840 -0.708 0.000 0.820 61 L CB 2.075 43.258 42.059 -1.460 0.000 1.352 61 L HN 0.697 nan 8.230 nan 0.000 0.421 62 E N 0.929 120.994 120.200 -0.225 0.000 2.343 62 E HA 0.651 5.001 4.350 -0.000 0.000 0.278 62 E C -1.572 175.167 176.600 0.231 0.000 0.910 62 E CA -0.820 55.619 56.400 0.066 0.000 0.757 62 E CB 2.399 32.127 29.700 0.048 0.000 1.218 62 E HN 0.541 nan 8.360 nan 0.000 0.435 63 R N 2.733 123.432 120.500 0.333 0.000 2.626 63 R HA 0.418 4.758 4.340 -0.000 0.000 0.274 63 R C -0.978 175.407 176.300 0.140 0.000 1.031 63 R CA -0.678 55.576 56.100 0.256 0.000 0.898 63 R CB 1.385 31.896 30.300 0.352 0.000 1.222 63 R HN 0.509 nan 8.270 nan 0.000 0.455 64 R N 2.203 122.747 120.500 0.074 0.000 2.594 64 R HA 0.070 4.410 4.340 -0.000 0.000 0.272 64 R C -0.230 176.074 176.300 0.005 0.000 1.074 64 R CA -0.078 56.041 56.100 0.033 0.000 1.105 64 R CB 0.708 31.015 30.300 0.012 0.000 1.008 64 R HN 0.545 nan 8.270 nan 0.000 0.472 65 Q N 0.050 119.847 119.800 -0.006 0.000 2.364 65 Q HA 0.130 4.470 4.340 -0.000 0.000 0.267 65 Q C 0.907 176.880 176.000 -0.045 0.000 0.999 65 Q CA 1.011 56.796 55.803 -0.030 0.000 0.886 65 Q CB 0.921 29.643 28.738 -0.026 0.000 1.243 65 Q HN 0.935 nan 8.270 nan 0.000 0.415 66 G N 1.284 110.045 108.800 -0.066 0.000 2.143 66 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.249 66 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.249 66 G C 0.043 174.883 174.900 -0.100 0.000 0.981 66 G CA -0.203 44.852 45.100 -0.075 0.000 0.665 66 G HN 0.481 nan 8.290 nan 0.000 0.528 67 Q N -0.224 119.505 119.800 -0.120 0.000 2.199 67 Q HA 0.416 4.756 4.340 -0.000 0.000 0.232 67 Q C 0.556 176.378 176.000 -0.298 0.000 0.969 67 Q CA -0.448 55.248 55.803 -0.178 0.000 0.925 67 Q CB 0.579 29.229 28.738 -0.146 0.000 1.198 67 Q HN 0.454 nan 8.270 nan 0.000 0.494 68 Q N 0.629 120.127 119.800 -0.503 0.000 2.368 68 Q HA 0.122 4.462 4.340 -0.000 0.000 0.237 68 Q C -1.581 173.910 176.000 -0.848 0.000 0.987 68 Q CA -1.475 53.809 55.803 -0.865 0.000 0.896 68 Q CB 0.009 27.767 28.738 -1.633 0.000 1.241 68 Q HN 0.296 nan 8.270 nan 0.000 0.485 69 P HA -0.142 nan 4.420 nan 0.000 0.218 69 P C 0.869 177.786 177.300 -0.638 0.000 1.149 69 P CA 1.369 64.109 63.100 -0.600 0.000 0.817 69 P CB -0.119 31.228 31.700 -0.589 0.000 0.785 70 W N -0.254 120.722 121.300 -0.540 0.000 2.699 70 W HA 0.072 4.732 4.660 -0.000 0.000 0.249 70 W C 0.538 177.054 176.519 -0.004 0.000 1.280 70 W CA 0.112 57.336 57.345 -0.201 0.000 1.345 70 W CB -1.704 27.718 29.460 -0.065 0.000 1.128 70 W HN -0.059 nan 8.180 nan 0.000 0.642 71 Q N 1.759 121.426 119.800 -0.223 0.000 3.170 71 Q HA 0.163 4.503 4.340 -0.000 0.000 0.346 71 Q C -0.915 175.122 176.000 0.062 0.000 1.333 71 Q CA -0.401 55.348 55.803 -0.089 0.000 0.958 71 Q CB -0.906 27.708 28.738 -0.208 0.000 1.600 71 Q HN 0.376 nan 8.270 nan 0.000 0.482 72 F N -1.863 118.121 119.950 0.056 0.000 2.508 72 F HA 0.516 5.043 4.527 -0.000 0.000 0.325 72 F C -0.353 175.477 175.800 0.051 0.000 1.090 72 F CA -1.376 56.674 58.000 0.084 0.000 0.945 72 F CB 1.081 40.182 39.000 0.168 0.000 1.156 72 F HN -0.127 nan 8.300 nan 0.000 0.463 73 Q N 2.810 122.679 119.800 0.115 0.000 2.259 73 Q HA 0.317 4.657 4.340 -0.000 0.000 0.246 73 Q C -0.842 175.222 176.000 0.107 0.000 0.920 73 Q CA -0.505 55.308 55.803 0.016 0.000 0.895 73 Q CB 2.063 30.814 28.738 0.020 0.000 1.220 73 Q HN 0.862 nan 8.270 nan 0.000 0.439 74 R N 2.829 123.354 120.500 0.042 0.000 2.247 74 R HA 0.251 4.590 4.340 -0.000 0.000 0.329 74 R C 0.925 177.225 176.300 -0.000 0.000 1.014 74 R CA -0.079 56.058 56.100 0.062 0.000 0.907 74 R CB 0.127 30.489 30.300 0.103 0.000 1.146 74 R HN 0.638 nan 8.270 nan 0.000 0.499 75 L N 2.212 123.415 121.223 -0.032 0.000 2.141 75 L HA 0.126 4.466 4.340 -0.000 0.000 0.209 75 L C 0.679 177.530 176.870 -0.030 0.000 1.094 75 L CA 0.788 55.608 54.840 -0.034 0.000 0.763 75 L CB -0.043 41.987 42.059 -0.048 0.000 0.908 75 L HN 0.571 nan 8.230 nan 0.000 0.437 76 A N -1.412 121.384 122.820 -0.039 0.000 2.466 76 A HA 0.654 4.974 4.320 -0.000 0.000 0.284 76 A C 0.465 178.036 177.584 -0.021 0.000 1.049 76 A CA -0.007 52.013 52.037 -0.029 0.000 0.760 76 A CB 1.170 20.139 19.000 -0.051 0.000 1.274 76 A HN 0.056 nan 8.150 nan 0.000 0.412 77 A N 1.164 123.990 122.820 0.011 0.000 1.902 77 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 77 A C 1.003 178.613 177.584 0.043 0.000 1.181 77 A CA 1.971 54.023 52.037 0.025 0.000 0.623 77 A CB -0.252 18.771 19.000 0.037 0.000 0.818 77 A HN 1.190 nan 8.150 nan 0.000 0.443 78 H N -1.801 117.249 119.070 -0.032 0.000 2.865 78 H HA 0.592 5.147 4.556 -0.000 0.000 0.362 78 H C -2.352 172.987 175.328 0.019 0.000 1.114 78 H CA -0.865 55.172 56.048 -0.019 0.000 1.208 78 H CB 1.510 31.257 29.762 -0.025 0.000 1.727 78 H HN 0.211 nan 8.280 nan 0.000 0.534 79 L N 4.236 124.986 121.223 -0.788 0.000 2.470 79 L HA 0.642 4.982 4.340 -0.000 0.000 0.268 79 L C -1.194 175.346 176.870 -0.550 0.000 0.964 79 L CA -0.312 54.213 54.840 -0.525 0.000 0.839 79 L CB 1.561 43.487 42.059 -0.221 0.000 1.276 79 L HN 0.740 nan 8.230 nan 0.000 0.403 80 A N 6.076 128.716 122.820 -0.300 0.000 2.276 80 A HA 0.757 5.076 4.320 -0.000 0.000 0.300 80 A C -1.059 176.450 177.584 -0.125 0.000 1.235 80 A CA -0.298 51.648 52.037 -0.152 0.000 0.867 80 A CB 0.157 19.209 19.000 0.086 0.000 1.137 80 A HN 0.703 nan 8.150 nan 0.000 0.527 81 L N 2.247 123.395 121.223 -0.125 0.000 2.362 81 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 81 L C 0.930 177.799 176.870 -0.002 0.000 1.002 81 L CA -0.737 54.073 54.840 -0.049 0.000 0.818 81 L CB 2.488 44.524 42.059 -0.038 0.000 1.298 81 L HN 0.880 nan 8.230 nan 0.000 0.420 82 T N -2.716 111.842 114.554 0.007 0.000 2.813 82 T HA 0.052 4.402 4.350 -0.000 0.000 0.297 82 T C 0.930 175.698 174.700 0.114 0.000 1.036 82 T CA -0.318 61.805 62.100 0.039 0.000 1.044 82 T CB 1.165 70.043 68.868 0.016 0.000 0.993 82 T HN 0.787 nan 8.240 nan 0.000 0.535 83 E N 0.012 120.310 120.200 0.162 0.000 2.058 83 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 83 E C 2.145 178.775 176.600 0.050 0.000 0.997 83 E CA 1.342 57.868 56.400 0.210 0.000 0.801 83 E CB -0.127 29.702 29.700 0.215 0.000 0.746 83 E HN 0.819 nan 8.360 nan 0.000 0.450 84 Q N -0.175 119.645 119.800 0.032 0.000 2.084 84 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 84 Q C 2.062 178.051 176.000 -0.017 0.000 0.978 84 Q CA 1.470 57.275 55.803 0.005 0.000 0.844 84 Q CB -0.156 28.585 28.738 0.006 0.000 0.898 84 Q HN 0.353 nan 8.270 nan 0.000 0.426 85 A N 0.720 123.529 122.820 -0.017 0.000 1.902 85 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 85 A C 1.976 179.516 177.584 -0.073 0.000 1.181 85 A CA 1.255 53.271 52.037 -0.035 0.000 0.623 85 A CB -0.690 18.293 19.000 -0.028 0.000 0.818 85 A HN 0.464 nan 8.150 nan 0.000 0.443 86 L N -0.136 121.020 121.223 -0.111 0.000 2.017 86 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 86 L C 2.441 179.167 176.870 -0.240 0.000 1.073 86 L CA 1.966 56.666 54.840 -0.233 0.000 0.745 86 L CB -0.498 41.306 42.059 -0.425 0.000 0.894 86 L HN 0.334 nan 8.230 nan 0.000 0.432 87 R N -0.668 119.731 120.500 -0.169 0.000 2.148 87 R HA -0.036 4.304 4.340 -0.000 0.000 0.227 87 R C 2.064 178.353 176.300 -0.018 0.000 1.103 87 R CA 0.996 57.048 56.100 -0.079 0.000 0.983 87 R CB -0.490 29.801 30.300 -0.015 0.000 0.874 87 R HN 0.509 nan 8.270 nan 0.000 0.451 88 A N -0.158 122.642 122.820 -0.032 0.000 2.167 88 A HA 0.004 4.323 4.320 -0.000 0.000 0.214 88 A C 1.775 179.350 177.584 -0.016 0.000 1.151 88 A CA 0.968 52.999 52.037 -0.011 0.000 0.735 88 A CB 0.139 19.132 19.000 -0.012 0.000 0.802 88 A HN 0.158 nan 8.150 nan 0.000 0.467 89 S N -0.499 115.171 115.700 -0.051 0.000 2.591 89 S HA 0.221 4.691 4.470 -0.000 0.000 0.235 89 S C 0.874 175.445 174.600 -0.048 0.000 1.074 89 S CA 0.165 58.335 58.200 -0.049 0.000 0.925 89 S CB -0.307 62.849 63.200 -0.073 0.000 0.818 89 S HN 0.675 nan 8.310 nan 0.000 0.535 90 I N 1.576 122.073 120.570 -0.122 0.000 2.634 90 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 90 I C 0.954 177.052 176.117 -0.032 0.000 1.124 90 I CA -0.448 60.766 61.300 -0.143 0.000 1.417 90 I CB 1.013 38.733 38.000 -0.466 0.000 1.396 90 I HN 0.079 nan 8.210 nan 0.000 0.571 91 V N 2.187 122.121 119.914 0.033 0.000 3.612 91 V HA 0.724 4.843 4.120 -0.000 0.000 0.268 91 V C 0.642 176.827 176.094 0.152 0.000 1.365 91 V CA 0.567 62.949 62.300 0.136 0.000 1.044 91 V CB -0.262 31.629 31.823 0.114 0.000 0.820 91 V HN 1.135 nan 8.190 nan 0.000 0.444 92 A N 0.529 123.358 122.820 0.015 0.000 2.590 92 A HA 0.744 5.064 4.320 -0.000 0.000 0.294 92 A C -3.375 174.127 177.584 -0.137 0.000 1.046 92 A CA -1.024 50.985 52.037 -0.047 0.000 0.684 92 A CB 0.715 19.748 19.000 0.055 0.000 1.279 92 A HN 0.049 nan 8.150 nan 0.000 0.415 93 P HA 0.313 nan 4.420 nan 0.000 0.271 93 P C -0.579 176.470 177.300 -0.418 0.000 1.216 93 P CA -0.063 62.563 63.100 -0.790 0.000 0.776 93 P CB 0.641 31.884 31.700 -0.761 0.000 0.881 94 L N 4.182 125.145 121.223 -0.432 0.000 2.283 94 L HA 0.134 4.474 4.340 -0.000 0.000 0.287 94 L C 1.686 178.385 176.870 -0.285 0.000 1.073 94 L CA 0.254 54.919 54.840 -0.292 0.000 0.822 94 L CB 0.069 41.963 42.059 -0.275 0.000 1.186 94 L HN 0.347 nan 8.230 nan 0.000 0.436 95 K N 4.729 124.998 120.400 -0.219 0.000 2.305 95 K HA 0.071 4.391 4.320 -0.000 0.000 0.199 95 K C 0.032 176.539 176.600 -0.155 0.000 1.047 95 K CA 0.271 56.452 56.287 -0.178 0.000 0.976 95 K CB 0.283 32.705 32.500 -0.130 0.000 0.765 95 K HN 0.665 nan 8.250 nan 0.000 0.474 96 R N -0.760 119.637 120.500 -0.171 0.000 2.739 96 R HA 0.510 4.850 4.340 -0.000 0.000 0.271 96 R C -0.400 175.772 176.300 -0.213 0.000 1.010 96 R CA -0.479 55.527 56.100 -0.157 0.000 0.897 96 R CB 1.357 31.586 30.300 -0.118 0.000 1.236 96 R HN 0.111 nan 8.270 nan 0.000 0.466 97 G N -0.108 108.577 108.800 -0.190 0.000 2.741 97 G HA2 0.185 4.145 3.960 -0.000 0.000 0.222 97 G HA3 0.185 4.145 3.960 -0.000 0.000 0.222 97 G C 0.639 175.328 174.900 -0.353 0.000 1.364 97 G CA 0.316 45.269 45.100 -0.245 0.000 0.866 97 G HN 2.017 nan 8.290 nan 0.000 0.555 98 G N -3.172 105.332 108.800 -0.495 0.000 2.148 98 G HA2 0.029 3.989 3.960 -0.000 0.000 0.254 98 G HA3 0.029 3.989 3.960 -0.000 0.000 0.254 98 G C 1.584 176.480 174.900 -0.008 0.000 0.981 98 G CA 1.906 46.613 45.100 -0.655 0.000 0.670 98 G HN 2.500 nan 8.290 nan 0.000 0.528 99 V N -3.358 116.556 119.914 -0.001 0.000 3.644 99 V HA 0.352 4.472 4.120 -0.000 0.000 0.267 99 V C 1.917 178.070 176.094 0.098 0.000 1.277 99 V CA 1.299 63.638 62.300 0.065 0.000 1.096 99 V CB -0.646 31.208 31.823 0.053 0.000 0.828 99 V HN 0.399 nan 8.190 nan 0.000 0.446 100 Y N 2.998 123.300 120.300 0.002 0.000 2.207 100 Y HA -0.042 4.508 4.550 -0.000 0.000 0.287 100 Y C -0.126 175.773 175.900 -0.002 0.000 1.156 100 Y CA 2.348 60.470 58.100 0.037 0.000 1.182 100 Y CB -1.216 37.292 38.460 0.081 0.000 0.979 100 Y HN 0.365 nan 8.280 nan 0.000 0.521 101 P HA -0.081 nan 4.420 nan 0.000 0.229 101 P C -0.493 176.776 177.300 -0.052 0.000 1.160 101 P CA 0.846 63.833 63.100 -0.189 0.000 0.777 101 P CB -0.017 31.358 31.700 -0.541 0.000 0.814 102 E N 0.127 120.294 120.200 -0.056 0.000 2.414 102 E HA 0.124 4.474 4.350 -0.000 0.000 0.263 102 E C 0.098 176.738 176.600 0.067 0.000 1.000 102 E CA 0.015 56.383 56.400 -0.053 0.000 0.914 102 E CB 0.229 29.927 29.700 -0.002 0.000 0.948 102 E HN 0.088 nan 8.360 nan 0.000 0.444 103 S N 1.790 117.577 115.700 0.145 0.000 2.579 103 S HA -0.080 4.390 4.470 -0.000 0.000 0.275 103 S C 0.690 175.425 174.600 0.225 0.000 1.345 103 S CA -0.373 57.945 58.200 0.196 0.000 1.031 103 S CB 0.285 63.626 63.200 0.236 0.000 0.892 103 S HN 0.588 nan 8.310 nan 0.000 0.529 104 Y N 1.876 122.245 120.300 0.116 0.000 2.165 104 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 104 Y C 2.550 178.558 175.900 0.179 0.000 1.155 104 Y CA 2.295 60.459 58.100 0.107 0.000 1.164 104 Y CB -0.320 38.162 38.460 0.037 0.000 0.978 104 Y HN 0.798 nan 8.280 nan 0.000 0.513 105 Q N -0.698 119.215 119.800 0.188 0.000 2.096 105 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 105 Q C 2.226 178.299 176.000 0.120 0.000 0.982 105 Q CA 2.089 57.995 55.803 0.170 0.000 0.850 105 Q CB -0.558 28.325 28.738 0.241 0.000 0.901 105 Q HN 0.624 nan 8.270 nan 0.000 0.422 106 F N 0.441 120.415 119.950 0.040 0.000 2.102 106 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 106 F C 2.038 177.816 175.800 -0.037 0.000 1.105 106 F CA 1.526 59.538 58.000 0.020 0.000 1.239 106 F CB -0.474 38.545 39.000 0.032 0.000 0.991 106 F HN 0.153 nan 8.300 nan 0.000 0.474 107 A N -0.438 122.431 122.820 0.082 0.000 1.902 107 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 107 A C 2.104 179.622 177.584 -0.111 0.000 1.181 107 A CA 1.731 53.752 52.037 -0.027 0.000 0.623 107 A CB -1.688 17.321 19.000 0.015 0.000 0.818 107 A HN 0.638 nan 8.150 nan 0.000 0.443 108 Y N 0.488 120.550 120.300 -0.397 0.000 2.181 108 Y HA -0.182 4.367 4.550 -0.000 0.000 0.288 108 Y C 2.455 178.303 175.900 -0.087 0.000 1.146 108 Y CA 1.959 59.862 58.100 -0.328 0.000 1.164 108 Y CB -0.541 37.574 38.460 -0.574 0.000 0.982 108 Y HN 0.336 nan 8.280 nan 0.000 0.515 109 R N -0.218 120.124 120.500 -0.264 0.000 2.096 109 R HA -0.187 4.152 4.340 -0.000 0.000 0.235 109 R C 2.112 178.240 176.300 -0.286 0.000 1.127 109 R CA 1.678 57.591 56.100 -0.311 0.000 0.968 109 R CB -0.051 30.114 30.300 -0.224 0.000 0.861 109 R HN 0.327 nan 8.270 nan 0.000 0.440 110 Q N -0.540 119.062 119.800 -0.329 0.000 2.084 110 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 110 Q C 1.625 177.555 176.000 -0.117 0.000 0.978 110 Q CA 1.630 57.272 55.803 -0.269 0.000 0.844 110 Q CB -0.617 27.942 28.738 -0.299 0.000 0.898 110 Q HN 0.523 nan 8.270 nan 0.000 0.426 111 W N 1.905 123.073 121.300 -0.220 0.000 2.358 111 W HA -0.185 4.475 4.660 -0.000 0.000 0.303 111 W C 2.085 178.496 176.519 -0.180 0.000 1.208 111 W CA 1.606 58.863 57.345 -0.147 0.000 1.274 111 W CB 0.002 29.424 29.460 -0.065 0.000 1.138 111 W HN 0.211 nan 8.180 nan 0.000 0.515 112 Q N -0.028 119.755 119.800 -0.028 0.000 2.135 112 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 112 Q C 2.005 177.847 176.000 -0.265 0.000 0.981 112 Q CA 2.048 57.740 55.803 -0.186 0.000 0.856 112 Q CB -0.363 28.224 28.738 -0.252 0.000 0.902 112 Q HN 0.478 nan 8.270 nan 0.000 0.425 113 E N 0.228 120.292 120.200 -0.226 0.000 2.150 113 E HA -0.140 4.209 4.350 -0.000 0.000 0.193 113 E C 2.007 178.477 176.600 -0.217 0.000 0.985 113 E CA 0.548 56.834 56.400 -0.190 0.000 0.814 113 E CB 0.050 29.657 29.700 -0.155 0.000 0.752 113 E HN 0.240 nan 8.360 nan 0.000 0.466 114 R N 0.632 120.963 120.500 -0.282 0.000 2.092 114 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 114 R C 2.448 178.519 176.300 -0.381 0.000 1.119 114 R CA 1.137 57.053 56.100 -0.306 0.000 0.970 114 R CB -0.151 29.949 30.300 -0.333 0.000 0.864 114 R HN 0.208 nan 8.270 nan 0.000 0.440 115 Q N 0.549 120.015 119.800 -0.557 0.000 2.050 115 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 115 Q C 2.015 177.844 176.000 -0.285 0.000 0.980 115 Q CA 1.698 57.181 55.803 -0.532 0.000 0.840 115 Q CB -0.077 28.220 28.738 -0.735 0.000 0.898 115 Q HN 0.354 nan 8.270 nan 0.000 0.424 116 A N 0.555 123.238 122.820 -0.229 0.000 1.972 116 A HA -0.078 4.241 4.320 -0.000 0.000 0.219 116 A C 2.181 179.692 177.584 -0.121 0.000 1.169 116 A CA 1.585 53.537 52.037 -0.142 0.000 0.635 116 A CB -0.718 18.212 19.000 -0.116 0.000 0.810 116 A HN 0.557 nan 8.150 nan 0.000 0.446 117 A N -1.842 120.895 122.820 -0.138 0.000 1.872 117 A HA 0.389 4.709 4.320 -0.000 0.000 0.214 117 A C 1.904 179.428 177.584 -0.100 0.000 1.187 117 A CA 2.155 54.129 52.037 -0.106 0.000 0.614 117 A CB -0.570 18.366 19.000 -0.107 0.000 0.826 117 A HN 1.171 nan 8.150 nan 0.000 0.442 118 G N -2.246 106.477 108.800 -0.127 0.000 4.103 118 G HA2 0.282 4.242 3.960 -0.000 0.000 0.123 118 G HA3 0.282 4.242 3.960 -0.000 0.000 0.123 118 G C -0.495 174.326 174.900 -0.131 0.000 1.189 118 G CA -0.039 44.997 45.100 -0.106 0.000 1.111 118 G HN 0.312 nan 8.290 nan 0.000 0.399 119 Q N 0.964 120.679 119.800 -0.142 0.000 2.394 119 Q HA 0.686 5.026 4.340 -0.000 0.000 0.261 119 Q C -0.737 175.143 176.000 -0.199 0.000 1.023 119 Q CA -0.532 55.188 55.803 -0.138 0.000 0.720 119 Q CB 2.271 30.961 28.738 -0.080 0.000 1.241 119 Q HN 0.573 nan 8.270 nan 0.000 0.483 120 A N 3.692 126.323 122.820 -0.315 0.000 2.301 120 A HA 0.697 5.017 4.320 -0.000 0.000 0.312 120 A C -2.205 175.323 177.584 -0.094 0.000 1.182 120 A CA -1.435 50.315 52.037 -0.479 0.000 0.826 120 A CB 0.192 18.381 19.000 -1.351 0.000 1.134 120 A HN 0.408 nan 8.150 nan 0.000 0.501 121 P HA 0.335 nan 4.420 nan 0.000 0.271 121 P C -0.854 176.680 177.300 0.391 0.000 1.216 121 P CA 0.008 63.238 63.100 0.216 0.000 0.771 121 P CB 1.032 32.841 31.700 0.180 0.000 0.864 122 V N 3.426 123.485 119.914 0.241 0.000 2.588 122 V HA 0.159 4.279 4.120 -0.000 0.000 0.304 122 V C 0.257 176.420 176.094 0.114 0.000 1.042 122 V CA -0.721 61.703 62.300 0.207 0.000 0.877 122 V CB 2.122 34.062 31.823 0.196 0.000 0.996 122 V HN 0.772 nan 8.190 nan 0.000 0.425 123 c N 6.352 124.999 118.600 0.078 0.000 2.464 123 c HA 0.399 4.969 4.570 -0.000 0.000 0.370 123 c C 1.427 175.540 174.090 0.039 0.000 1.267 123 c CA -0.251 56.107 56.329 0.049 0.000 1.781 123 c CB -0.830 41.698 42.510 0.030 0.000 2.431 123 c HN 0.973 nan 8.230 nan 0.000 0.556 124 R N 3.698 124.220 120.500 0.037 0.000 2.543 124 R HA 0.202 4.542 4.340 -0.000 0.000 0.323 124 R C 1.165 177.479 176.300 0.022 0.000 1.002 124 R CA -0.163 55.955 56.100 0.030 0.000 1.106 124 R CB 0.567 30.887 30.300 0.033 0.000 1.280 124 R HN 0.721 nan 8.270 nan 0.000 0.549 125 R N 0.124 120.636 120.500 0.020 0.000 1.972 125 R HA 0.270 4.609 4.340 -0.000 0.000 0.125 125 R C 0.315 176.623 176.300 0.012 0.000 1.931 125 R CA 0.600 56.710 56.100 0.016 0.000 1.656 125 R CB 0.147 30.458 30.300 0.017 0.000 1.368 125 R HN 0.065 nan 8.270 nan 0.000 0.479 126 T N -2.341 112.220 114.554 0.012 0.000 2.864 126 T HA 0.267 4.616 4.350 -0.000 0.000 0.299 126 T C 0.974 175.680 174.700 0.011 0.000 1.166 126 T CA -0.875 61.231 62.100 0.009 0.000 1.007 126 T CB 1.734 70.607 68.868 0.008 0.000 1.219 126 T HN -0.061 nan 8.240 nan 0.000 0.506 127 V N 0.964 120.883 119.914 0.008 0.000 2.287 127 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 127 V C 2.535 178.638 176.094 0.014 0.000 1.053 127 V CA 2.676 64.982 62.300 0.010 0.000 1.027 127 V CB -0.979 30.848 31.823 0.006 0.000 0.646 127 V HN 1.120 nan 8.190 nan 0.000 0.447 128 D N -0.350 120.058 120.400 0.013 0.000 2.104 128 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 128 D C 2.197 178.507 176.300 0.016 0.000 0.994 128 D CA 1.478 55.486 54.000 0.015 0.000 0.830 128 D CB -0.084 40.724 40.800 0.012 0.000 0.959 128 D HN 0.380 nan 8.370 nan 0.000 0.452 129 E N -0.439 119.770 120.200 0.014 0.000 2.072 129 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 129 E C 2.453 179.064 176.600 0.018 0.000 0.985 129 E CA 0.672 57.081 56.400 0.015 0.000 0.801 129 E CB -0.457 29.252 29.700 0.014 0.000 0.750 129 E HN 0.439 nan 8.360 nan 0.000 0.452 130 c N 0.593 119.206 118.600 0.021 0.000 2.435 130 c HA -0.023 4.546 4.570 -0.000 0.000 0.279 130 c C 2.783 176.889 174.090 0.027 0.000 1.321 130 c CA 0.210 56.555 56.329 0.026 0.000 1.752 130 c CB -1.032 41.495 42.510 0.028 0.000 1.959 130 c HN 0.347 nan 8.230 nan 0.000 0.500 131 L N 0.270 121.508 121.223 0.025 0.000 2.109 131 L HA -0.092 4.247 4.340 -0.000 0.000 0.207 131 L C 2.845 179.728 176.870 0.022 0.000 1.086 131 L CA 1.286 56.141 54.840 0.026 0.000 0.760 131 L CB -0.651 41.424 42.059 0.027 0.000 0.910 131 L HN 0.328 nan 8.230 nan 0.000 0.437 132 R N 0.484 120.996 120.500 0.019 0.000 2.093 132 R HA 0.031 4.370 4.340 -0.000 0.000 0.224 132 R C 0.515 176.823 176.300 0.014 0.000 1.101 132 R CA 1.079 57.189 56.100 0.015 0.000 0.979 132 R CB 0.164 30.472 30.300 0.014 0.000 0.877 132 R HN 0.248 nan 8.270 nan 0.000 0.441 133 A N 1.719 124.548 122.820 0.016 0.000 2.943 133 A HA 0.418 4.738 4.320 -0.000 0.000 0.327 133 A C -2.589 175.007 177.584 0.020 0.000 1.141 133 A CA -1.481 50.565 52.037 0.015 0.000 0.773 133 A CB 0.814 19.822 19.000 0.013 0.000 1.143 133 A HN 0.096 nan 8.150 nan 0.000 0.463 134 P HA 0.176 nan 4.420 nan 0.000 0.270 134 P C -0.275 177.043 177.300 0.031 0.000 1.223 134 P CA 0.041 63.160 63.100 0.030 0.000 0.785 134 P CB 0.791 32.509 31.700 0.030 0.000 0.923 135 D N 0.000 120.425 120.400 0.042 0.000 6.856 135 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 135 D CA 0.000 54.024 54.000 0.040 0.000 0.868 135 D CB 0.000 40.833 40.800 0.055 0.000 0.688 135 D HN 0.000 nan 8.370 nan 0.000 0.683