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 3krn_1_A DATA FIRST_RESID 3 DATA SEQUENCE GRLREMRCEL SFLXXXXGSA CFSQGATCIW ASCSGPGDXX XXXXXXXXXX DATA SEQUENCE XDISYRANCG XXKFNVLNNI IHSTXXNAIN LXXXXXTTIS VTVHGIQDDG DATA SEQUENCE SMGAVAINGA CFALLDNGMP FETVFCGVLI VRVKDELIID PTAKQEAAST DATA SEQUENCE XRVLFSVCKG SDGHPEVCAM DAIGHWDFIQ LEAAWSLAQP SASAIFDFYK DATA SEQUENCE TVMKRKLSVD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.907 174.900 0.011 0.000 0.946 3 G CA 0.000 45.107 45.100 0.011 0.000 0.502 4 R N -1.581 118.924 120.500 0.009 0.000 3.340 4 R HA 0.459 4.798 4.340 -0.002 0.000 0.264 4 R C -1.062 175.240 176.300 0.002 0.000 0.954 4 R CA -1.032 55.071 56.100 0.006 0.000 0.808 4 R CB 0.089 30.387 30.300 -0.004 0.000 1.619 4 R HN 0.566 nan 8.270 nan 0.000 0.428 5 L N 0.911 122.131 121.223 -0.005 0.000 2.470 5 L HA 0.423 4.762 4.340 -0.002 0.000 0.243 5 L C 0.416 177.271 176.870 -0.024 0.000 1.227 5 L CA -0.138 54.696 54.840 -0.009 0.000 0.824 5 L CB 0.366 42.416 42.059 -0.016 0.000 1.175 5 L HN 0.723 nan 8.230 nan 0.000 0.503 6 R N -0.476 120.000 120.500 -0.040 0.000 2.962 6 R HA 0.394 4.733 4.340 -0.002 0.000 0.256 6 R C -0.953 175.279 176.300 -0.113 0.000 1.199 6 R CA -0.962 55.102 56.100 -0.061 0.000 1.012 6 R CB 0.562 30.834 30.300 -0.045 0.000 1.289 6 R HN 0.455 nan 8.270 nan 0.000 0.462 7 E N 0.739 120.866 120.200 -0.123 0.000 2.485 7 E HA -0.048 4.301 4.350 -0.002 0.000 0.266 7 E C -0.869 175.564 176.600 -0.279 0.000 1.090 7 E CA 0.529 56.822 56.400 -0.178 0.000 0.987 7 E CB 0.534 30.150 29.700 -0.140 0.000 0.974 7 E HN 0.369 nan 8.360 nan 0.000 0.455 8 M N 3.434 122.789 119.600 -0.410 0.000 2.165 8 M HA 0.233 4.712 4.480 -0.002 0.000 0.283 8 M C -0.735 175.216 176.300 -0.582 0.000 0.978 8 M CA -0.386 54.516 55.300 -0.663 0.000 0.948 8 M CB 1.936 33.895 32.600 -1.068 0.000 1.599 8 M HN 0.411 nan 8.290 nan 0.000 0.450 9 R N 3.033 123.183 120.500 -0.583 0.000 2.247 9 R HA 0.584 4.923 4.340 -0.002 0.000 0.329 9 R C -1.754 174.254 176.300 -0.487 0.000 1.014 9 R CA -0.209 55.649 56.100 -0.403 0.000 0.907 9 R CB 1.090 31.214 30.300 -0.294 0.000 1.146 9 R HN 0.820 nan 8.270 nan 0.000 0.499 10 C N 5.519 124.619 119.300 -0.333 0.000 2.407 10 C HA 0.479 4.938 4.460 -0.002 0.000 0.328 10 C C -0.613 174.276 174.990 -0.168 0.000 1.137 10 C CA -0.394 58.430 59.018 -0.325 0.000 1.390 10 C CB 0.721 28.131 27.740 -0.550 0.000 1.989 10 C HN 0.971 nan 8.230 nan 0.000 0.432 11 E N 3.881 124.056 120.200 -0.042 0.000 2.243 11 E HA 0.455 4.804 4.350 -0.002 0.000 0.260 11 E C -0.151 176.367 176.600 -0.137 0.000 0.985 11 E CA -0.722 55.510 56.400 -0.281 0.000 0.858 11 E CB 1.625 30.838 29.700 -0.812 0.000 1.210 11 E HN 0.684 nan 8.360 nan 0.000 0.411 12 L N 0.246 121.327 121.223 -0.237 0.000 3.086 12 L HA 0.135 4.474 4.340 -0.002 0.000 0.274 12 L C 1.577 178.380 176.870 -0.112 0.000 1.184 12 L CA 0.090 54.913 54.840 -0.027 0.000 1.002 12 L CB 0.637 42.714 42.059 0.030 0.000 1.383 12 L HN 0.414 nan 8.230 nan 0.000 0.582 13 S N -0.260 115.221 115.700 -0.364 0.000 2.650 13 S HA 0.063 4.532 4.470 -0.002 0.000 0.219 13 S C 1.605 176.095 174.600 -0.184 0.000 0.960 13 S CA 0.081 58.134 58.200 -0.244 0.000 0.925 13 S CB -0.181 62.867 63.200 -0.253 0.000 0.775 13 S HN 0.292 nan 8.310 nan 0.000 0.525 14 F N 1.508 121.504 119.950 0.076 0.000 2.126 14 F HA 0.046 4.572 4.527 -0.002 0.000 0.299 14 F C 1.494 177.358 175.800 0.107 0.000 1.096 14 F CA 0.270 58.345 58.000 0.125 0.000 1.255 14 F CB -1.047 38.061 39.000 0.180 0.000 0.997 14 F HN 0.260 nan 8.300 nan 0.000 0.479 21 S N -0.736 115.071 115.700 0.178 0.000 2.548 21 S HA 0.908 5.377 4.470 -0.002 0.000 0.278 21 S C -0.325 174.499 174.600 0.373 0.000 1.150 21 S CA -0.016 58.334 58.200 0.251 0.000 0.907 21 S CB 1.785 65.163 63.200 0.297 0.000 1.108 21 S HN 2.010 nan 8.310 nan 0.000 0.459 22 A N 0.663 123.671 122.820 0.312 0.000 2.556 22 A HA 0.893 5.212 4.320 -0.002 0.000 0.294 22 A C -0.958 176.591 177.584 -0.058 0.000 1.091 22 A CA -0.770 51.472 52.037 0.342 0.000 0.704 22 A CB 1.424 20.610 19.000 0.310 0.000 1.300 22 A HN 1.573 nan 8.150 nan 0.000 0.406 23 C N 2.038 121.201 119.300 -0.228 0.000 3.027 23 C HA 0.674 5.133 4.460 -0.002 0.000 0.350 23 C C -0.770 173.991 174.990 -0.381 0.000 1.042 23 C CA -0.859 57.764 59.018 -0.659 0.000 1.350 23 C CB -1.500 25.146 27.740 -1.823 0.000 1.809 23 C HN 0.854 nan 8.230 nan 0.000 0.513 24 F N 3.871 123.623 119.950 -0.331 0.000 2.390 24 F HA 0.647 5.172 4.527 -0.002 0.000 0.307 24 F C 0.769 176.387 175.800 -0.303 0.000 1.227 24 F CA 1.210 59.040 58.000 -0.283 0.000 1.179 24 F CB 1.266 40.171 39.000 -0.159 0.000 1.280 24 F HN 0.697 nan 8.300 nan 0.000 0.548 25 S N 2.448 117.778 115.700 -0.617 0.000 2.325 25 S HA 0.167 4.636 4.470 -0.002 0.000 0.228 25 S C -1.521 172.846 174.600 -0.387 0.000 0.942 25 S CA -0.719 57.269 58.200 -0.354 0.000 1.070 25 S CB 0.104 63.088 63.200 -0.361 0.000 1.232 25 S HN 0.653 nan 8.310 nan 0.000 0.405 26 Q N 3.145 122.902 119.800 -0.072 0.000 2.381 26 Q HA 0.378 4.717 4.340 -0.002 0.000 0.243 26 Q C 1.579 177.534 176.000 -0.075 0.000 1.154 26 Q CA 0.410 56.190 55.803 -0.038 0.000 0.899 26 Q CB 0.585 29.401 28.738 0.129 0.000 1.396 26 Q HN 1.035 nan 8.270 nan 0.000 0.485 27 G N 3.111 111.830 108.800 -0.135 0.000 3.523 27 G HA2 -0.500 3.459 3.960 -0.002 0.000 0.361 27 G HA3 -0.500 3.459 3.960 -0.002 0.000 0.361 27 G C 0.972 175.832 174.900 -0.066 0.000 1.349 27 G CA 0.858 45.899 45.100 -0.098 0.000 1.173 27 G HN 0.691 nan 8.290 nan 0.000 0.709 28 A N -0.737 122.061 122.820 -0.036 0.000 2.030 28 A HA 0.498 4.817 4.320 -0.002 0.000 0.215 28 A C 1.557 179.136 177.584 -0.009 0.000 1.164 28 A CA 2.092 54.118 52.037 -0.018 0.000 0.697 28 A CB -0.169 18.828 19.000 -0.006 0.000 0.827 28 A HN 0.887 nan 8.150 nan 0.000 0.457 29 T N -0.928 113.623 114.554 -0.006 0.000 2.918 29 T HA 0.484 4.833 4.350 -0.002 0.000 0.283 29 T C -0.475 174.215 174.700 -0.016 0.000 1.001 29 T CA -0.005 62.099 62.100 0.008 0.000 1.041 29 T CB 1.288 70.177 68.868 0.034 0.000 1.028 29 T HN 0.637 nan 8.240 nan 0.000 0.511 30 C N 2.749 122.039 119.300 -0.016 0.000 3.181 30 C HA 0.746 5.205 4.460 -0.002 0.000 0.362 30 C C -1.442 173.494 174.990 -0.090 0.000 1.125 30 C CA -0.908 58.057 59.018 -0.088 0.000 1.265 30 C CB -0.551 27.114 27.740 -0.125 0.000 1.632 30 C HN 1.034 nan 8.230 nan 0.000 0.525 31 I N 0.280 120.738 120.570 -0.187 0.000 3.239 31 I HA 0.985 5.154 4.170 -0.002 0.000 0.314 31 I C -1.762 174.128 176.117 -0.378 0.000 1.126 31 I CA -0.953 60.273 61.300 -0.122 0.000 0.973 31 I CB 2.069 40.069 38.000 -0.000 0.000 1.252 31 I HN 0.700 nan 8.210 nan 0.000 0.463 32 W N 2.484 123.720 121.300 -0.107 0.000 2.728 32 W HA 0.808 5.466 4.660 -0.002 0.000 0.324 32 W C -0.186 176.300 176.519 -0.054 0.000 1.012 32 W CA -0.270 56.976 57.345 -0.166 0.000 1.279 32 W CB 1.505 30.894 29.460 -0.117 0.000 1.289 32 W HN 0.769 nan 8.180 nan 0.000 0.418 33 A N 1.643 124.521 122.820 0.096 0.000 2.326 33 A HA 0.927 5.246 4.320 -0.002 0.000 0.303 33 A C -0.176 177.482 177.584 0.124 0.000 1.164 33 A CA -0.320 51.793 52.037 0.128 0.000 0.929 33 A CB 1.814 20.891 19.000 0.130 0.000 1.363 33 A HN 0.468 nan 8.150 nan 0.000 0.498 34 S N -3.096 112.676 115.700 0.120 0.000 2.724 34 S HA 0.631 5.101 4.470 -0.002 0.000 0.278 34 S C -1.211 173.446 174.600 0.095 0.000 1.190 34 S CA 0.226 58.491 58.200 0.108 0.000 0.860 34 S CB 0.858 64.114 63.200 0.092 0.000 1.206 34 S HN 2.138 nan 8.310 nan 0.000 0.507 35 C N 0.847 120.194 119.300 0.078 0.000 3.167 35 C HA 0.802 5.261 4.460 -0.002 0.000 0.348 35 C C -1.690 173.330 174.990 0.050 0.000 1.394 35 C CA 0.382 59.439 59.018 0.065 0.000 1.204 35 C CB 0.557 28.342 27.740 0.075 0.000 1.467 35 C HN 1.551 nan 8.230 nan 0.000 0.446 36 S N 0.398 116.122 115.700 0.040 0.000 2.546 36 S HA 0.731 5.200 4.470 -0.002 0.000 0.274 36 S C 0.244 174.861 174.600 0.029 0.000 1.121 36 S CA 0.310 58.529 58.200 0.032 0.000 0.887 36 S CB 1.492 64.705 63.200 0.021 0.000 1.094 36 S HN 1.824 nan 8.310 nan 0.000 0.474 37 G N 1.564 110.380 108.800 0.026 0.000 2.610 37 G HA2 0.264 4.223 3.960 -0.002 0.000 0.215 37 G HA3 0.264 4.223 3.960 -0.002 0.000 0.215 37 G C -1.321 173.589 174.900 0.017 0.000 1.243 37 G CA 0.211 45.325 45.100 0.023 0.000 0.847 37 G HN 0.617 nan 8.290 nan 0.000 0.560 38 P HA 0.158 nan 4.420 nan 0.000 0.212 38 P C 1.536 178.841 177.300 0.009 0.000 1.171 38 P CA 1.902 65.009 63.100 0.011 0.000 0.892 38 P CB -0.024 31.682 31.700 0.010 0.000 0.769 39 G N -1.216 107.589 108.800 0.009 0.000 2.336 39 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.233 39 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.233 39 G C 0.270 175.172 174.900 0.004 0.000 1.053 39 G CA 0.406 45.509 45.100 0.006 0.000 0.625 39 G HN 0.550 nan 8.290 nan 0.000 0.511 55 I N 0.983 121.523 120.570 -0.050 0.000 3.456 55 I HA 0.014 4.183 4.170 -0.002 0.000 0.291 55 I C -0.206 175.845 176.117 -0.110 0.000 1.307 55 I CA 0.917 62.188 61.300 -0.049 0.000 1.333 55 I CB -0.319 37.678 38.000 -0.004 0.000 1.032 55 I HN 0.214 nan 8.210 nan 0.000 0.506 56 S N -0.773 114.786 115.700 -0.234 0.000 3.851 56 S HA -0.254 4.215 4.470 -0.002 0.000 0.629 56 S C -0.609 173.730 174.600 -0.436 0.000 2.251 56 S CA 1.076 58.932 58.200 -0.572 0.000 3.800 56 S CB -0.703 62.244 63.200 -0.421 0.000 0.245 56 S HN 0.490 nan 8.310 nan 0.000 0.939 57 Y N 0.709 121.025 120.300 0.026 0.000 2.602 57 Y HA 0.757 5.306 4.550 -0.002 0.000 0.342 57 Y C 0.599 176.526 175.900 0.046 0.000 1.029 57 Y CA -1.253 56.868 58.100 0.034 0.000 1.080 57 Y CB 0.591 39.062 38.460 0.018 0.000 1.284 57 Y HN 0.620 nan 8.280 nan 0.000 0.485 58 R N -0.711 119.936 120.500 0.245 0.000 3.267 58 R HA 0.103 4.442 4.340 -0.002 0.000 0.254 58 R C -0.846 175.535 176.300 0.135 0.000 0.993 58 R CA 0.772 56.978 56.100 0.177 0.000 0.670 58 R CB -1.693 28.712 30.300 0.175 0.000 1.125 58 R HN 1.051 nan 8.270 nan 0.000 0.434 59 A N -0.737 122.156 122.820 0.121 0.000 2.573 59 A HA 0.622 4.941 4.320 -0.002 0.000 0.310 59 A C -1.149 176.517 177.584 0.138 0.000 1.142 59 A CA -0.269 51.859 52.037 0.151 0.000 0.620 59 A CB 0.605 19.707 19.000 0.169 0.000 1.382 59 A HN 0.269 nan 8.150 nan 0.000 0.545 60 N N -0.917 117.901 118.700 0.195 0.000 2.515 60 N HA 0.515 5.254 4.740 -0.002 0.000 0.279 60 N C -0.393 175.255 175.510 0.231 0.000 1.164 60 N CA 0.271 53.441 53.050 0.201 0.000 0.982 60 N CB 1.427 40.035 38.487 0.202 0.000 1.170 60 N HN 1.054 nan 8.380 nan 0.000 0.474 61 C N 1.273 120.675 119.300 0.169 0.000 2.973 61 C HA 0.961 5.420 4.460 -0.002 0.000 0.329 61 C C 0.513 175.603 174.990 0.166 0.000 1.327 61 C CA -0.078 59.025 59.018 0.143 0.000 1.632 61 C CB 0.751 28.535 27.740 0.073 0.000 2.098 61 C HN 0.844 nan 8.230 nan 0.000 0.469 66 F N 3.151 123.086 119.950 -0.025 0.000 2.408 66 F HA 0.421 4.947 4.527 -0.002 0.000 0.325 66 F C 0.738 176.526 175.800 -0.020 0.000 1.082 66 F CA 0.081 58.069 58.000 -0.020 0.000 1.032 66 F CB 0.670 39.658 39.000 -0.020 0.000 1.259 66 F HN 0.404 nan 8.300 nan 0.000 0.503 67 N N 0.769 118.696 118.700 -1.287 0.000 1.302 67 N HA -0.311 4.428 4.740 -0.002 0.000 0.094 67 N C -0.710 174.608 175.510 -0.320 0.000 0.767 67 N CA 1.100 53.639 53.050 -0.851 0.000 0.827 67 N CB -1.145 36.930 38.487 -0.688 0.000 0.888 67 N HN 0.973 nan 8.380 nan 0.000 0.726 68 V N 0.624 120.424 119.914 -0.189 0.000 2.864 68 V HA 0.263 4.382 4.120 -0.002 0.000 0.378 68 V C 0.426 176.542 176.094 0.036 0.000 1.346 68 V CA -0.101 62.174 62.300 -0.042 0.000 1.328 68 V CB -0.680 31.118 31.823 -0.041 0.000 1.361 68 V HN 0.814 nan 8.190 nan 0.000 0.641 69 L N 1.526 122.743 121.223 -0.010 0.000 3.639 69 L HA -0.208 4.131 4.340 -0.002 0.000 0.648 69 L C 1.013 177.878 176.870 -0.009 0.000 1.130 69 L CA 1.224 56.074 54.840 0.016 0.000 1.057 69 L CB -1.643 40.484 42.059 0.114 0.000 1.428 69 L HN 0.727 nan 8.230 nan 0.000 0.829 70 N N 3.090 121.769 118.700 -0.034 0.000 2.111 70 N HA -0.254 4.485 4.740 -0.002 0.000 0.197 70 N C 1.665 177.102 175.510 -0.121 0.000 1.011 70 N CA 2.407 55.417 53.050 -0.066 0.000 0.880 70 N CB -0.131 38.340 38.487 -0.026 0.000 1.031 70 N HN 0.936 nan 8.380 nan 0.000 0.444 71 N N 0.781 119.413 118.700 -0.113 0.000 2.242 71 N HA -0.224 4.515 4.740 -0.002 0.000 0.191 71 N C 1.571 176.614 175.510 -0.779 0.000 1.005 71 N CA 1.021 53.921 53.050 -0.251 0.000 0.877 71 N CB -0.820 37.659 38.487 -0.013 0.000 0.983 71 N HN 0.445 nan 8.380 nan 0.000 0.439 72 I N 1.420 121.721 120.570 -0.448 0.000 2.657 72 I HA -0.167 4.002 4.170 -0.002 0.000 0.261 72 I C 2.006 177.885 176.117 -0.398 0.000 1.212 72 I CA 0.529 61.576 61.300 -0.421 0.000 1.453 72 I CB -0.428 37.467 38.000 -0.175 0.000 1.092 72 I HN 0.358 nan 8.210 nan 0.000 0.452 73 I N 0.133 120.500 120.570 -0.337 0.000 2.546 73 I HA -0.229 3.940 4.170 -0.002 0.000 0.255 73 I C 2.310 178.307 176.117 -0.199 0.000 1.163 73 I CA 1.922 63.096 61.300 -0.209 0.000 1.457 73 I CB -2.075 35.847 38.000 -0.130 0.000 1.092 73 I HN 0.538 nan 8.210 nan 0.000 0.434 74 H N 0.301 119.267 119.070 -0.173 0.000 2.457 74 H HA -0.056 4.499 4.556 -0.002 0.000 0.294 74 H C 2.140 177.152 175.328 -0.528 0.000 1.064 74 H CA 1.169 57.046 56.048 -0.285 0.000 1.330 74 H CB -0.292 29.318 29.762 -0.253 0.000 1.395 74 H HN 0.424 nan 8.280 nan 0.000 0.541 75 S N 0.874 116.456 115.700 -0.198 0.000 2.377 75 S HA -0.038 4.431 4.470 -0.002 0.000 0.223 75 S C 1.002 175.523 174.600 -0.132 0.000 1.030 75 S CA 0.863 58.937 58.200 -0.210 0.000 0.970 75 S CB -0.248 62.922 63.200 -0.049 0.000 0.830 75 S HN 0.565 nan 8.310 nan 0.000 0.473 80 A N 0.335 123.156 122.820 0.002 0.000 2.586 80 A HA 0.760 5.079 4.320 -0.002 0.000 0.290 80 A C -1.332 176.256 177.584 0.007 0.000 1.086 80 A CA -0.915 51.123 52.037 0.003 0.000 0.665 80 A CB 1.257 20.257 19.000 0.001 0.000 1.279 80 A HN 0.302 nan 8.150 nan 0.000 0.423 81 I N 0.085 120.659 120.570 0.006 0.000 2.355 81 I HA 0.534 4.703 4.170 -0.002 0.000 0.288 81 I C 0.310 176.432 176.117 0.009 0.000 0.999 81 I CA -0.132 61.173 61.300 0.009 0.000 1.163 81 I CB 1.266 39.268 38.000 0.004 0.000 1.316 81 I HN 0.779 nan 8.210 nan 0.000 0.454 82 N N 4.036 122.744 118.700 0.013 0.000 2.735 82 N HA -0.175 4.564 4.740 -0.002 0.000 0.248 82 N C -1.381 174.133 175.510 0.008 0.000 1.083 82 N CA 0.907 53.965 53.050 0.012 0.000 0.703 82 N CB -0.693 37.800 38.487 0.010 0.000 1.005 82 N HN 0.682 nan 8.380 nan 0.000 0.550 90 T N 0.699 115.250 114.554 -0.006 0.000 3.946 90 T HA -0.164 4.185 4.350 -0.002 0.000 0.356 90 T C -0.179 174.519 174.700 -0.003 0.000 0.758 90 T CA 0.752 62.849 62.100 -0.006 0.000 1.911 90 T CB -2.755 66.111 68.868 -0.004 0.000 1.835 90 T HN 0.585 nan 8.240 nan 0.000 0.807 91 I N 1.567 122.136 120.570 -0.003 0.000 2.354 91 I HA 0.628 4.797 4.170 -0.002 0.000 0.292 91 I C 0.646 176.762 176.117 -0.001 0.000 0.989 91 I CA -0.845 60.458 61.300 0.005 0.000 1.188 91 I CB 1.624 39.633 38.000 0.015 0.000 1.342 91 I HN 0.549 nan 8.210 nan 0.000 0.457 92 S N 4.532 120.234 115.700 0.004 0.000 2.652 92 S HA 0.635 5.104 4.470 -0.002 0.000 0.270 92 S C -0.220 174.389 174.600 0.015 0.000 1.243 92 S CA -0.335 57.864 58.200 -0.003 0.000 0.999 92 S CB 0.975 64.175 63.200 0.001 0.000 0.973 92 S HN 0.528 nan 8.310 nan 0.000 0.544 93 V N 3.683 123.602 119.914 0.009 0.000 3.535 93 V HA 0.255 4.374 4.120 -0.002 0.000 0.439 93 V C -0.024 176.093 176.094 0.040 0.000 1.462 93 V CA 0.031 62.356 62.300 0.041 0.000 1.966 93 V CB 0.306 32.162 31.823 0.054 0.000 1.026 93 V HN 1.090 nan 8.190 nan 0.000 0.579 94 T N 0.639 115.217 114.554 0.039 0.000 2.759 94 T HA 0.478 4.827 4.350 -0.002 0.000 0.273 94 T C -0.223 174.537 174.700 0.100 0.000 0.938 94 T CA 0.064 62.194 62.100 0.050 0.000 1.197 94 T CB 0.512 69.405 68.868 0.042 0.000 0.887 94 T HN 0.407 nan 8.240 nan 0.000 0.540 95 V N 4.731 124.719 119.914 0.122 0.000 2.628 95 V HA 0.708 4.827 4.120 -0.002 0.000 0.306 95 V C -0.310 175.921 176.094 0.229 0.000 1.045 95 V CA -0.933 61.466 62.300 0.165 0.000 0.905 95 V CB 1.662 33.575 31.823 0.149 0.000 0.997 95 V HN 1.133 nan 8.190 nan 0.000 0.436 96 H N 1.407 120.561 119.070 0.141 0.000 3.017 96 H HA 0.775 5.330 4.556 -0.001 0.000 0.346 96 H C -0.572 174.887 175.328 0.218 0.000 1.286 96 H CA -0.049 56.088 56.048 0.148 0.000 1.120 96 H CB 2.352 32.179 29.762 0.108 0.000 1.860 96 H HN 0.924 nan 8.280 nan 0.000 0.542 97 G N 2.575 110.823 108.800 -0.919 0.000 2.417 97 G HA2 0.325 4.284 3.960 -0.002 0.000 0.282 97 G HA3 0.325 4.284 3.960 -0.002 0.000 0.282 97 G C 0.647 175.248 174.900 -0.498 0.000 1.388 97 G CA -0.224 44.554 45.100 -0.537 0.000 1.276 97 G HN 0.819 nan 8.290 nan 0.000 0.602 98 I N -0.100 120.296 120.570 -0.289 0.000 2.546 98 I HA 0.061 4.230 4.170 -0.002 0.000 0.255 98 I C 1.479 177.639 176.117 0.072 0.000 1.163 98 I CA 0.564 61.897 61.300 0.055 0.000 1.457 98 I CB 0.175 38.292 38.000 0.195 0.000 1.092 98 I HN 0.403 nan 8.210 nan 0.000 0.434 99 Q N 2.338 122.190 119.800 0.086 0.000 2.894 99 Q HA 0.101 4.440 4.340 -0.002 0.000 0.358 99 Q C -0.498 175.521 176.000 0.032 0.000 1.155 99 Q CA -0.051 55.792 55.803 0.067 0.000 0.960 99 Q CB -0.598 28.186 28.738 0.078 0.000 1.428 99 Q HN 0.229 nan 8.270 nan 0.000 0.437 100 D N 1.201 121.617 120.400 0.025 0.000 2.597 100 D HA -0.063 4.576 4.640 -0.002 0.000 0.228 100 D C -0.703 175.614 176.300 0.028 0.000 1.120 100 D CA 0.203 54.217 54.000 0.023 0.000 1.083 100 D CB 0.006 40.821 40.800 0.025 0.000 1.116 100 D HN 0.411 nan 8.370 nan 0.000 0.487 101 D N 1.575 121.990 120.400 0.025 0.000 2.600 101 D HA 0.176 4.815 4.640 -0.002 0.000 0.226 101 D C 1.093 177.409 176.300 0.026 0.000 1.119 101 D CA 0.020 54.034 54.000 0.024 0.000 1.051 101 D CB -0.171 40.640 40.800 0.018 0.000 1.106 101 D HN 0.472 nan 8.370 nan 0.000 0.491 102 G N 2.373 111.190 108.800 0.029 0.000 2.622 102 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.272 102 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.272 102 G C 0.500 175.421 174.900 0.036 0.000 1.308 102 G CA 0.962 46.081 45.100 0.032 0.000 0.919 102 G HN 1.329 nan 8.290 nan 0.000 0.565 103 S N -2.619 113.105 115.700 0.040 0.000 3.420 103 S HA -0.374 4.095 4.470 -0.002 0.000 0.367 103 S C 1.682 176.308 174.600 0.043 0.000 1.063 103 S CA 2.678 60.904 58.200 0.043 0.000 1.073 103 S CB -2.301 60.926 63.200 0.045 0.000 0.905 103 S HN 2.141 nan 8.310 nan 0.000 0.485 104 M N -0.039 119.587 119.600 0.043 0.000 2.149 104 M HA 0.054 4.533 4.480 -0.002 0.000 0.261 104 M C 2.217 178.548 176.300 0.052 0.000 1.064 104 M CA 2.000 57.328 55.300 0.046 0.000 1.102 104 M CB -1.516 31.113 32.600 0.049 0.000 1.369 104 M HN 0.335 nan 8.290 nan 0.000 0.408 105 G N 0.461 109.292 108.800 0.052 0.000 2.433 105 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.216 105 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.216 105 G C 1.706 176.616 174.900 0.018 0.000 1.186 105 G CA 1.305 46.438 45.100 0.055 0.000 0.779 105 G HN 0.620 nan 8.290 nan 0.000 0.543 106 A N 0.038 122.866 122.820 0.013 0.000 1.865 106 A HA 0.016 4.335 4.320 -0.002 0.000 0.217 106 A C 2.627 180.191 177.584 -0.033 0.000 1.191 106 A CA 2.140 54.173 52.037 -0.008 0.000 0.623 106 A CB -0.811 18.202 19.000 0.021 0.000 0.826 106 A HN 0.300 nan 8.150 nan 0.000 0.444 107 V N -0.188 119.727 119.914 0.002 0.000 2.358 107 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 107 V C 2.976 179.066 176.094 -0.006 0.000 1.047 107 V CA 1.762 64.065 62.300 0.005 0.000 1.035 107 V CB -1.201 30.676 31.823 0.090 0.000 0.658 107 V HN 0.613 nan 8.190 nan 0.000 0.452 108 A N -0.874 121.963 122.820 0.028 0.000 2.125 108 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 108 A C 2.185 179.810 177.584 0.068 0.000 1.156 108 A CA 1.943 54.020 52.037 0.066 0.000 0.671 108 A CB -0.377 18.683 19.000 0.099 0.000 0.794 108 A HN 0.579 nan 8.150 nan 0.000 0.459 109 I N -2.463 118.094 120.570 -0.022 0.000 3.616 109 I HA 0.009 4.178 4.170 -0.002 0.000 0.296 109 I C 1.705 177.871 176.117 0.082 0.000 1.226 109 I CA 0.422 61.694 61.300 -0.046 0.000 1.394 109 I CB 0.072 37.764 38.000 -0.513 0.000 1.171 109 I HN 0.141 nan 8.210 nan 0.000 0.442 110 N N 1.664 120.315 118.700 -0.083 0.000 2.043 110 N HA -0.148 4.591 4.740 -0.002 0.000 0.193 110 N C 1.766 177.142 175.510 -0.224 0.000 1.037 110 N CA 2.055 54.958 53.050 -0.245 0.000 0.851 110 N CB -0.723 37.311 38.487 -0.754 0.000 1.027 110 N HN 0.511 nan 8.380 nan 0.000 0.422 111 G N -0.224 108.428 108.800 -0.246 0.000 2.448 111 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.218 111 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.218 111 G C 1.458 176.512 174.900 0.257 0.000 1.135 111 G CA 0.794 46.003 45.100 0.181 0.000 0.784 111 G HN 0.439 nan 8.290 nan 0.000 0.543 112 A N -0.376 122.558 122.820 0.192 0.000 2.186 112 A HA -0.057 4.262 4.320 -0.002 0.000 0.219 112 A C 2.322 180.018 177.584 0.186 0.000 1.159 112 A CA 1.530 53.707 52.037 0.234 0.000 0.680 112 A CB -0.819 18.364 19.000 0.305 0.000 0.787 112 A HN 0.464 nan 8.150 nan 0.000 0.467 113 C N -2.231 117.103 119.300 0.057 0.000 2.551 113 C HA 0.259 4.718 4.460 -0.002 0.000 0.277 113 C C 2.105 176.950 174.990 -0.242 0.000 1.349 113 C CA 0.470 59.295 59.018 -0.321 0.000 1.750 113 C CB -1.264 26.208 27.740 -0.447 0.000 2.058 113 C HN 0.610 nan 8.230 nan 0.000 0.518 114 F N 1.188 121.147 119.950 0.014 0.000 2.473 114 F HA 0.240 4.765 4.527 -0.002 0.000 0.294 114 F C 2.484 178.320 175.800 0.059 0.000 1.103 114 F CA 0.931 58.952 58.000 0.035 0.000 1.442 114 F CB -0.801 38.235 39.000 0.061 0.000 1.097 114 F HN 0.190 nan 8.300 nan 0.000 0.547 115 A N 1.196 124.164 122.820 0.247 0.000 1.892 115 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 115 A C 2.099 179.762 177.584 0.131 0.000 1.188 115 A CA 2.156 54.303 52.037 0.185 0.000 0.631 115 A CB -1.259 17.837 19.000 0.160 0.000 0.822 115 A HN 0.528 nan 8.150 nan 0.000 0.447 116 L N -3.004 118.271 121.223 0.086 0.000 2.592 116 L HA 0.303 4.642 4.340 -0.002 0.000 0.227 116 L C 1.766 178.651 176.870 0.026 0.000 1.127 116 L CA 0.157 55.029 54.840 0.053 0.000 0.884 116 L CB -0.157 41.926 42.059 0.040 0.000 1.065 116 L HN 0.210 nan 8.230 nan 0.000 0.457 117 L N 1.124 122.363 121.223 0.025 0.000 2.201 117 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 117 L C 2.172 179.069 176.870 0.045 0.000 1.105 117 L CA 1.826 56.670 54.840 0.006 0.000 0.775 117 L CB -0.776 41.278 42.059 -0.009 0.000 0.913 117 L HN 0.554 nan 8.230 nan 0.000 0.440 118 D N 0.185 120.630 120.400 0.075 0.000 2.097 118 D HA -0.293 4.346 4.640 -0.002 0.000 0.195 118 D C 1.739 178.067 176.300 0.046 0.000 0.989 118 D CA 1.713 55.754 54.000 0.068 0.000 0.827 118 D CB -0.034 40.819 40.800 0.088 0.000 0.966 118 D HN 0.503 nan 8.370 nan 0.000 0.456 119 N N -0.308 118.418 118.700 0.043 0.000 2.205 119 N HA -0.134 4.605 4.740 -0.002 0.000 0.186 119 N C 1.072 176.594 175.510 0.020 0.000 1.015 119 N CA 2.273 55.341 53.050 0.031 0.000 0.862 119 N CB -0.218 38.287 38.487 0.031 0.000 0.986 119 N HN 0.293 nan 8.380 nan 0.000 0.429 120 G N -0.323 108.486 108.800 0.014 0.000 2.203 120 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.231 120 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.231 120 G C -0.303 174.595 174.900 -0.004 0.000 1.058 120 G CA 0.115 45.219 45.100 0.006 0.000 0.781 120 G HN 0.282 nan 8.290 nan 0.000 0.496 121 M N 1.498 121.089 119.600 -0.015 0.000 2.574 121 M HA 0.282 4.761 4.480 -0.002 0.000 0.349 121 M C -1.410 174.869 176.300 -0.034 0.000 1.735 121 M CA -1.317 53.968 55.300 -0.024 0.000 1.178 121 M CB -0.057 32.523 32.600 -0.035 0.000 2.070 121 M HN 0.112 nan 8.290 nan 0.000 0.460 122 P HA -0.100 nan 4.420 nan 0.000 0.267 122 P C -0.474 176.848 177.300 0.037 0.000 1.201 122 P CA -0.167 62.947 63.100 0.023 0.000 0.775 122 P CB 0.210 31.927 31.700 0.030 0.000 0.854 123 F N 2.371 122.259 119.950 -0.104 0.000 2.473 123 F HA -0.105 4.421 4.527 -0.002 0.000 0.405 123 F C 1.254 176.970 175.800 -0.139 0.000 0.988 123 F CA 0.893 58.807 58.000 -0.143 0.000 1.096 123 F CB 0.349 39.270 39.000 -0.132 0.000 0.944 123 F HN 0.461 nan 8.300 nan 0.000 0.530 124 E N 2.232 122.317 120.200 -0.192 0.000 2.201 124 E HA -0.014 4.335 4.350 -0.002 0.000 0.271 124 E C 0.349 176.820 176.600 -0.216 0.000 1.080 124 E CA 0.605 56.956 56.400 -0.082 0.000 1.952 124 E CB -0.163 29.538 29.700 0.002 0.000 3.129 124 E HN 0.350 nan 8.360 nan 0.000 1.052 125 T N 2.058 116.501 114.554 -0.185 0.000 3.266 125 T HA 0.402 4.751 4.350 -0.002 0.000 0.278 125 T C 0.620 175.242 174.700 -0.129 0.000 1.010 125 T CA 0.304 62.337 62.100 -0.112 0.000 0.909 125 T CB 0.169 69.030 68.868 -0.012 0.000 1.122 125 T HN 0.276 nan 8.240 nan 0.000 0.536 126 V N 0.226 119.903 119.914 -0.395 0.000 3.960 126 V HA 0.675 4.794 4.120 -0.002 0.000 0.274 126 V C 0.077 175.871 176.094 -0.500 0.000 0.973 126 V CA -0.458 61.448 62.300 -0.657 0.000 0.981 126 V CB -0.211 31.160 31.823 -0.753 0.000 1.222 126 V HN 0.461 nan 8.190 nan 0.000 0.437 127 F N -4.299 115.474 119.950 -0.295 0.000 3.194 127 F HA 0.693 5.219 4.527 -0.002 0.000 0.327 127 F C 0.246 175.992 175.800 -0.090 0.000 1.141 127 F CA -0.744 57.164 58.000 -0.153 0.000 0.862 127 F CB -0.355 38.595 39.000 -0.082 0.000 1.447 127 F HN 0.635 nan 8.300 nan 0.000 0.479 128 C N 0.018 119.499 119.300 0.302 0.000 3.855 128 C HA 0.913 5.372 4.460 -0.002 0.000 0.117 128 C C 0.958 176.032 174.990 0.139 0.000 2.274 128 C CA 0.210 59.329 59.018 0.167 0.000 1.436 128 C CB -0.133 27.636 27.740 0.050 0.000 2.216 128 C HN 1.156 nan 8.230 nan 0.000 0.348 129 G N 0.013 108.829 108.800 0.028 0.000 2.569 129 G HA2 0.608 4.567 3.960 -0.002 0.000 0.300 129 G HA3 0.608 4.567 3.960 -0.002 0.000 0.300 129 G C -1.008 173.914 174.900 0.036 0.000 1.269 129 G CA -0.221 44.904 45.100 0.042 0.000 0.959 129 G HN 0.789 nan 8.290 nan 0.000 0.478 130 V N -0.358 119.598 119.914 0.070 0.000 2.465 130 V HA 0.577 4.697 4.120 -0.002 0.000 0.279 130 V C 0.242 176.420 176.094 0.140 0.000 1.045 130 V CA -0.837 61.514 62.300 0.085 0.000 0.938 130 V CB 0.796 32.659 31.823 0.066 0.000 0.986 130 V HN 0.842 nan 8.190 nan 0.000 0.467 131 L N 4.704 125.985 121.223 0.098 0.000 2.494 131 L HA 0.580 4.919 4.340 -0.002 0.000 0.251 131 L C -0.061 176.875 176.870 0.110 0.000 1.119 131 L CA -0.156 54.734 54.840 0.083 0.000 1.026 131 L CB 0.670 42.757 42.059 0.047 0.000 1.370 131 L HN 0.716 nan 8.230 nan 0.000 0.426 132 I N 3.590 124.264 120.570 0.173 0.000 2.692 132 I HA 0.317 4.486 4.170 -0.002 0.000 0.284 132 I C -0.322 175.924 176.117 0.215 0.000 1.159 132 I CA 0.110 61.528 61.300 0.196 0.000 1.423 132 I CB 1.558 39.724 38.000 0.277 0.000 1.380 132 I HN 0.552 nan 8.210 nan 0.000 0.580 133 V N 6.115 126.153 119.914 0.207 0.000 2.823 133 V HA 0.609 4.728 4.120 -0.002 0.000 0.312 133 V C -0.288 175.898 176.094 0.153 0.000 1.072 133 V CA -1.119 61.331 62.300 0.250 0.000 0.937 133 V CB 1.735 33.648 31.823 0.150 0.000 1.013 133 V HN 0.941 nan 8.190 nan 0.000 0.430 134 R N 2.355 122.849 120.500 -0.010 0.000 2.308 134 R HA 0.724 5.063 4.340 -0.002 0.000 0.305 134 R C -1.492 174.692 176.300 -0.193 0.000 1.053 134 R CA -0.350 55.588 56.100 -0.271 0.000 0.957 134 R CB 1.514 31.251 30.300 -0.938 0.000 1.022 134 R HN 0.760 nan 8.270 nan 0.000 0.461 135 V N 7.164 127.007 119.914 -0.118 0.000 2.409 135 V HA 0.202 4.321 4.120 -0.002 0.000 0.290 135 V C -0.036 176.010 176.094 -0.080 0.000 1.017 135 V CA -0.717 61.533 62.300 -0.082 0.000 0.841 135 V CB 1.338 33.139 31.823 -0.036 0.000 1.003 135 V HN 0.952 nan 8.190 nan 0.000 0.426 136 K N 3.173 123.520 120.400 -0.089 0.000 1.804 136 K HA -0.250 4.069 4.320 -0.002 0.000 0.138 136 K C 0.109 176.666 176.600 -0.072 0.000 0.925 136 K CA 2.034 58.278 56.287 -0.072 0.000 0.308 136 K CB -1.056 31.416 32.500 -0.046 0.000 0.710 136 K HN 0.768 nan 8.250 nan 0.000 0.806 137 D N 1.872 122.245 120.400 -0.046 0.000 2.217 137 D HA 0.482 5.121 4.640 -0.002 0.000 0.248 137 D C 0.444 176.730 176.300 -0.022 0.000 1.008 137 D CA -0.211 53.770 54.000 -0.033 0.000 0.914 137 D CB 1.153 41.941 40.800 -0.020 0.000 1.182 137 D HN 0.277 nan 8.370 nan 0.000 0.451 138 E N -0.633 119.562 120.200 -0.009 0.000 3.454 138 E HA -0.182 4.167 4.350 -0.002 0.000 0.262 138 E C -1.119 175.486 176.600 0.008 0.000 1.466 138 E CA 0.501 56.905 56.400 0.007 0.000 2.118 138 E CB -0.399 29.306 29.700 0.008 0.000 2.041 138 E HN 0.304 nan 8.360 nan 0.000 0.490 139 L N 0.612 121.849 121.223 0.022 0.000 2.465 139 L HA 0.668 5.007 4.340 -0.002 0.000 0.257 139 L C -1.408 175.483 176.870 0.036 0.000 0.988 139 L CA -0.826 54.037 54.840 0.039 0.000 0.827 139 L CB 1.858 43.963 42.059 0.076 0.000 1.397 139 L HN 0.686 nan 8.230 nan 0.000 0.410 140 I N 5.078 125.675 120.570 0.046 0.000 2.512 140 I HA 0.262 4.431 4.170 -0.002 0.000 0.287 140 I C 0.216 176.372 176.117 0.066 0.000 1.069 140 I CA -0.579 60.747 61.300 0.043 0.000 1.056 140 I CB 1.938 39.954 38.000 0.027 0.000 1.229 140 I HN 0.771 nan 8.210 nan 0.000 0.429 141 I N 4.286 124.893 120.570 0.062 0.000 2.315 141 I HA 0.119 4.288 4.170 -0.002 0.000 0.233 141 I C 0.733 176.893 176.117 0.073 0.000 1.067 141 I CA 0.580 61.928 61.300 0.079 0.000 1.376 141 I CB -0.321 37.715 38.000 0.060 0.000 1.143 141 I HN 0.479 nan 8.210 nan 0.000 0.421 142 D N 2.853 123.283 120.400 0.049 0.000 2.485 142 D HA 0.260 4.899 4.640 -0.002 0.000 0.221 142 D C -1.962 174.359 176.300 0.035 0.000 1.112 142 D CA -1.938 52.088 54.000 0.044 0.000 0.911 142 D CB 1.251 42.071 40.800 0.033 0.000 1.019 142 D HN 0.076 nan 8.370 nan 0.000 0.516 143 P HA 0.049 nan 4.420 nan 0.000 0.286 143 P C 0.085 177.399 177.300 0.024 0.000 1.394 143 P CA 0.218 63.337 63.100 0.033 0.000 0.763 143 P CB 0.539 32.262 31.700 0.039 0.000 1.632 144 T N -3.355 111.213 114.554 0.023 0.000 2.653 144 T HA 0.453 4.802 4.350 -0.002 0.000 0.306 144 T C 0.855 175.567 174.700 0.020 0.000 1.426 144 T CA 0.113 62.224 62.100 0.018 0.000 1.008 144 T CB 0.347 69.223 68.868 0.013 0.000 1.692 144 T HN 0.257 nan 8.240 nan 0.000 0.483 145 A N 0.207 123.038 122.820 0.018 0.000 1.897 145 A HA 0.041 4.360 4.320 -0.002 0.000 0.215 145 A C 1.874 179.469 177.584 0.017 0.000 1.181 145 A CA 1.462 53.511 52.037 0.019 0.000 0.620 145 A CB -0.544 18.467 19.000 0.018 0.000 0.821 145 A HN 0.708 nan 8.150 nan 0.000 0.443 146 K N -0.480 119.928 120.400 0.014 0.000 2.098 146 K HA -0.037 4.282 4.320 -0.002 0.000 0.203 146 K C 2.312 178.920 176.600 0.012 0.000 1.051 146 K CA 1.223 57.517 56.287 0.012 0.000 0.957 146 K CB -0.191 32.314 32.500 0.009 0.000 0.738 146 K HN 0.542 nan 8.250 nan 0.000 0.447 147 Q N 1.063 120.870 119.800 0.013 0.000 1.993 147 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 147 Q C 2.184 178.194 176.000 0.017 0.000 0.984 147 Q CA 1.182 56.993 55.803 0.013 0.000 0.837 147 Q CB -0.074 28.673 28.738 0.014 0.000 0.902 147 Q HN 0.255 nan 8.270 nan 0.000 0.423 148 E N 0.639 120.853 120.200 0.024 0.000 2.267 148 E HA -0.201 4.148 4.350 -0.002 0.000 0.197 148 E C 1.619 178.236 176.600 0.027 0.000 0.998 148 E CA 0.941 57.359 56.400 0.031 0.000 0.830 148 E CB 0.085 29.806 29.700 0.036 0.000 0.751 148 E HN 0.328 nan 8.360 nan 0.000 0.491 149 A N 1.353 124.185 122.820 0.021 0.000 1.826 149 A HA 0.060 4.379 4.320 -0.002 0.000 0.214 149 A C 2.252 179.844 177.584 0.014 0.000 1.212 149 A CA 1.506 53.555 52.037 0.018 0.000 0.605 149 A CB -0.739 18.270 19.000 0.015 0.000 0.861 149 A HN 0.283 nan 8.150 nan 0.000 0.447 150 A N 0.689 123.515 122.820 0.009 0.000 2.250 150 A HA 0.367 4.686 4.320 -0.002 0.000 0.208 150 A C 1.169 178.751 177.584 -0.003 0.000 1.254 150 A CA 0.629 52.668 52.037 0.002 0.000 0.858 150 A CB -1.330 17.670 19.000 -0.001 0.000 0.820 150 A HN 0.822 nan 8.150 nan 0.000 0.484 151 S N 0.276 115.978 115.700 0.003 0.000 2.572 151 S HA 0.540 5.009 4.470 -0.002 0.000 0.279 151 S C 0.201 174.792 174.600 -0.016 0.000 1.341 151 S CA 0.444 58.640 58.200 -0.006 0.000 1.043 151 S CB 0.645 63.857 63.200 0.019 0.000 0.887 151 S HN 0.827 nan 8.310 nan 0.000 0.516 155 V N -0.258 119.729 119.914 0.121 0.000 2.834 155 V HA 0.705 4.824 4.120 -0.002 0.000 0.313 155 V C 0.141 176.082 176.094 -0.254 0.000 1.060 155 V CA -0.852 61.207 62.300 -0.402 0.000 0.989 155 V CB 1.960 33.225 31.823 -0.930 0.000 1.041 155 V HN 0.269 nan 8.190 nan 0.000 0.459 156 L N 1.919 122.941 121.223 -0.334 0.000 2.594 156 L HA 0.459 4.798 4.340 -0.002 0.000 0.245 156 L C -0.789 176.009 176.870 -0.121 0.000 1.460 156 L CA -0.208 54.543 54.840 -0.148 0.000 0.865 156 L CB 0.243 42.263 42.059 -0.065 0.000 1.131 156 L HN 0.492 nan 8.230 nan 0.000 0.506 157 F N 1.159 121.106 119.950 -0.005 0.000 2.569 157 F HA 0.019 4.545 4.527 -0.002 0.000 0.395 157 F C 1.163 176.970 175.800 0.011 0.000 1.028 157 F CA 0.851 58.859 58.000 0.014 0.000 1.158 157 F CB 0.431 39.454 39.000 0.037 0.000 1.023 157 F HN 0.269 nan 8.300 nan 0.000 0.547 158 S N 3.744 119.561 115.700 0.195 0.000 2.502 158 S HA 0.826 5.295 4.470 -0.002 0.000 0.304 158 S C -1.026 173.654 174.600 0.133 0.000 1.097 158 S CA -0.576 57.687 58.200 0.105 0.000 1.045 158 S CB 1.266 64.482 63.200 0.026 0.000 1.019 158 S HN 0.692 nan 8.310 nan 0.000 0.481 159 V N 4.262 124.260 119.914 0.140 0.000 3.167 159 V HA 0.727 4.846 4.120 -0.002 0.000 0.293 159 V C -1.524 174.685 176.094 0.192 0.000 1.379 159 V CA -0.674 61.725 62.300 0.165 0.000 1.019 159 V CB 1.312 33.257 31.823 0.203 0.000 1.115 159 V HN 1.194 nan 8.190 nan 0.000 0.442 160 C N 7.610 126.980 119.300 0.116 0.000 2.396 160 C HA 0.617 5.076 4.460 -0.002 0.000 0.321 160 C C 1.466 176.380 174.990 -0.127 0.000 1.233 160 C CA -0.217 58.806 59.018 0.007 0.000 1.440 160 C CB 1.312 29.078 27.740 0.044 0.000 2.110 160 C HN 1.135 nan 8.230 nan 0.000 0.473 161 K N 4.865 125.021 120.400 -0.406 0.000 2.015 161 K HA 0.029 4.348 4.320 -0.002 0.000 0.220 161 K C 1.370 177.853 176.600 -0.195 0.000 1.055 161 K CA 2.089 58.123 56.287 -0.422 0.000 0.951 161 K CB -1.477 30.582 32.500 -0.736 0.000 0.725 161 K HN 1.866 nan 8.250 nan 0.000 0.449 162 G N 0.380 109.071 108.800 -0.180 0.000 2.520 162 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.248 162 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.248 162 G C 0.898 175.767 174.900 -0.053 0.000 1.161 162 G CA 1.125 46.172 45.100 -0.088 0.000 0.946 162 G HN 0.433 nan 8.290 nan 0.000 0.565 163 S N 0.214 115.867 115.700 -0.078 0.000 2.344 163 S HA 0.022 4.491 4.470 -0.002 0.000 0.217 163 S C 1.051 175.573 174.600 -0.130 0.000 1.033 163 S CA 2.393 60.543 58.200 -0.084 0.000 1.017 163 S CB -0.541 62.611 63.200 -0.079 0.000 0.941 163 S HN 0.681 nan 8.310 nan 0.000 0.430 164 D N -1.547 118.682 120.400 -0.285 0.000 2.607 164 D HA 0.452 5.091 4.640 -0.002 0.000 0.253 164 D C 1.510 177.630 176.300 -0.301 0.000 1.171 164 D CA 0.170 53.965 54.000 -0.341 0.000 1.084 164 D CB -0.552 39.956 40.800 -0.487 0.000 1.203 164 D HN 0.317 nan 8.370 nan 0.000 0.629 165 G N -0.619 108.069 108.800 -0.187 0.000 2.442 165 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.219 165 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.219 165 G C 0.516 175.479 174.900 0.105 0.000 1.141 165 G CA 0.982 46.098 45.100 0.028 0.000 0.763 165 G HN 0.373 nan 8.290 nan 0.000 0.554 166 H N 0.829 119.925 119.070 0.043 0.000 2.983 166 H HA 0.100 4.655 4.556 -0.002 0.000 0.361 166 H C -1.580 173.779 175.328 0.052 0.000 1.145 166 H CA -1.521 54.563 56.048 0.060 0.000 1.404 166 H CB -0.311 29.489 29.762 0.064 0.000 1.356 166 H HN 0.074 nan 8.280 nan 0.000 0.612 167 P HA -0.048 nan 4.420 nan 0.000 0.220 167 P C -0.128 177.271 177.300 0.165 0.000 1.154 167 P CA 0.712 63.952 63.100 0.234 0.000 0.830 167 P CB 0.453 32.368 31.700 0.358 0.000 0.803 168 E N 0.572 120.903 120.200 0.218 0.000 3.439 168 E HA -0.135 4.214 4.350 -0.002 0.000 0.149 168 E C -0.426 176.284 176.600 0.185 0.000 1.846 168 E CA -0.026 56.493 56.400 0.198 0.000 0.770 168 E CB -0.929 28.843 29.700 0.120 0.000 1.082 168 E HN 0.118 nan 8.360 nan 0.000 0.357 169 V N 2.558 122.619 119.914 0.245 0.000 2.584 169 V HA 0.017 4.136 4.120 -0.002 0.000 0.303 169 V C 1.429 177.608 176.094 0.142 0.000 1.035 169 V CA 0.601 63.035 62.300 0.224 0.000 1.172 169 V CB 0.856 32.847 31.823 0.281 0.000 0.896 169 V HN 0.615 nan 8.190 nan 0.000 0.486 170 C N 4.064 123.438 119.300 0.124 0.000 3.019 170 C HA 0.802 5.261 4.460 -0.002 0.000 0.295 170 C C 1.160 176.185 174.990 0.059 0.000 1.256 170 C CA 0.436 59.498 59.018 0.073 0.000 1.706 170 C CB -1.124 26.646 27.740 0.051 0.000 2.153 170 C HN 1.338 nan 8.230 nan 0.000 0.618 171 A N 0.573 123.445 122.820 0.087 0.000 2.586 171 A HA 0.838 5.157 4.320 -0.002 0.000 0.291 171 A C -1.144 176.475 177.584 0.058 0.000 1.062 171 A CA -0.385 51.684 52.037 0.054 0.000 0.666 171 A CB 0.887 19.908 19.000 0.035 0.000 1.281 171 A HN 0.437 nan 8.150 nan 0.000 0.421 172 M N -0.228 119.358 119.600 -0.023 0.000 2.603 172 M HA 0.764 5.243 4.480 -0.002 0.000 0.275 172 M C -1.995 174.217 176.300 -0.147 0.000 1.226 172 M CA -0.304 54.914 55.300 -0.136 0.000 0.870 172 M CB 2.231 34.694 32.600 -0.228 0.000 1.716 172 M HN 0.520 nan 8.290 nan 0.000 0.482 173 D N 1.890 122.168 120.400 -0.203 0.000 2.945 173 D HA 0.553 5.192 4.640 -0.002 0.000 0.369 173 D C -0.521 175.654 176.300 -0.207 0.000 1.294 173 D CA -0.032 53.878 54.000 -0.150 0.000 0.778 173 D CB 0.889 41.642 40.800 -0.077 0.000 1.188 173 D HN 0.928 nan 8.370 nan 0.000 0.479 174 A N 1.067 123.688 122.820 -0.332 0.000 2.531 174 A HA 0.437 4.756 4.320 -0.002 0.000 0.236 174 A C 0.231 177.689 177.584 -0.209 0.000 1.062 174 A CA 0.115 51.869 52.037 -0.471 0.000 0.760 174 A CB -0.129 18.434 19.000 -0.729 0.000 0.995 174 A HN 0.658 nan 8.150 nan 0.000 0.501 175 I N -0.545 120.015 120.570 -0.017 0.000 2.722 175 I HA 0.846 5.015 4.170 -0.002 0.000 0.295 175 I C 0.306 176.632 176.117 0.349 0.000 1.161 175 I CA 0.689 62.053 61.300 0.107 0.000 1.032 175 I CB 1.940 39.979 38.000 0.066 0.000 1.244 175 I HN 1.841 nan 8.210 nan 0.000 0.421 176 G N 4.386 113.233 108.800 0.078 0.000 2.659 176 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.214 176 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.214 176 G C -0.990 173.619 174.900 -0.485 0.000 1.191 176 G CA -0.064 44.931 45.100 -0.175 0.000 1.141 176 G HN 1.211 nan 8.290 nan 0.000 0.581 177 H N -0.401 118.762 119.070 0.155 0.000 3.162 177 H HA 0.535 5.090 4.556 -0.001 0.000 0.309 177 H C -0.244 175.143 175.328 0.099 0.000 1.156 177 H CA -0.738 55.405 56.048 0.157 0.000 1.586 177 H CB 0.495 30.275 29.762 0.029 0.000 1.740 177 H HN 0.572 nan 8.280 nan 0.000 0.525 178 W N 0.203 121.563 121.300 0.099 0.000 4.386 178 W HA 0.293 4.954 4.660 0.002 0.000 0.195 178 W C 0.363 176.946 176.519 0.107 0.000 1.368 178 W CA 0.773 58.174 57.345 0.093 0.000 2.422 178 W CB -0.325 29.174 29.460 0.066 0.000 1.149 178 W HN 0.544 nan 8.180 nan 0.000 0.805 179 D N -1.511 119.122 120.400 0.388 0.000 3.496 179 D HA -0.313 4.326 4.640 -0.002 0.000 0.238 179 D C 0.713 177.224 176.300 0.352 0.000 1.707 179 D CA 1.418 55.580 54.000 0.270 0.000 1.150 179 D CB -1.400 39.525 40.800 0.209 0.000 0.759 179 D HN -0.109 nan 8.370 nan 0.000 0.936 180 F N 0.383 120.394 119.950 0.101 0.000 2.011 180 F HA -0.167 4.359 4.527 -0.002 0.000 0.296 180 F C 2.504 178.383 175.800 0.132 0.000 1.144 180 F CA 2.498 60.554 58.000 0.094 0.000 1.185 180 F CB -1.289 37.750 39.000 0.064 0.000 0.961 180 F HN 0.516 nan 8.300 nan 0.000 0.485 181 I N -1.171 119.580 120.570 0.301 0.000 2.113 181 I HA -0.299 3.870 4.170 -0.002 0.000 0.242 181 I C 0.903 177.133 176.117 0.188 0.000 1.057 181 I CA 1.737 63.153 61.300 0.193 0.000 1.314 181 I CB -0.891 37.208 38.000 0.163 0.000 1.022 181 I HN 0.155 nan 8.210 nan 0.000 0.408 182 Q N 0.660 120.620 119.800 0.267 0.000 2.823 182 Q HA 0.382 4.721 4.340 -0.002 0.000 0.370 182 Q C 0.201 176.493 176.000 0.486 0.000 1.110 182 Q CA 0.125 56.141 55.803 0.355 0.000 0.990 182 Q CB 1.163 30.103 28.738 0.337 0.000 1.383 182 Q HN 0.603 nan 8.270 nan 0.000 0.430 183 L N -0.878 120.520 121.223 0.292 0.000 2.459 183 L HA -0.022 4.317 4.340 -0.002 0.000 0.276 183 L C 1.833 178.798 176.870 0.158 0.000 1.104 183 L CA 0.953 55.935 54.840 0.237 0.000 1.393 183 L CB 0.130 42.274 42.059 0.142 0.000 2.603 183 L HN 0.264 nan 8.230 nan 0.000 0.550 184 E N 0.523 120.714 120.200 -0.015 0.000 2.160 184 E HA -0.134 4.215 4.350 -0.002 0.000 0.195 184 E C 1.255 177.888 176.600 0.055 0.000 0.991 184 E CA 1.433 57.758 56.400 -0.125 0.000 0.810 184 E CB -0.143 29.366 29.700 -0.318 0.000 0.742 184 E HN 0.429 nan 8.360 nan 0.000 0.466 185 A N 0.207 123.085 122.820 0.097 0.000 2.423 185 A HA 0.596 4.915 4.320 -0.002 0.000 0.246 185 A C 1.720 179.395 177.584 0.152 0.000 1.278 185 A CA 0.397 52.496 52.037 0.104 0.000 0.903 185 A CB 0.194 19.248 19.000 0.089 0.000 0.997 185 A HN 0.363 nan 8.150 nan 0.000 0.510 186 A N -1.544 121.419 122.820 0.238 0.000 1.984 186 A HA 0.187 4.506 4.320 -0.002 0.000 0.203 186 A C 1.651 179.311 177.584 0.127 0.000 1.292 186 A CA 0.630 52.881 52.037 0.357 0.000 0.782 186 A CB -0.712 18.649 19.000 0.602 0.000 0.924 186 A HN 0.665 nan 8.150 nan 0.000 0.475 187 W N 2.790 124.007 121.300 -0.139 0.000 2.350 187 W HA -0.247 4.412 4.660 -0.002 0.000 0.289 187 W C 2.471 178.795 176.519 -0.324 0.000 1.215 187 W CA 2.187 59.260 57.345 -0.453 0.000 1.236 187 W CB -0.260 29.069 29.460 -0.220 0.000 1.130 187 W HN 0.433 nan 8.180 nan 0.000 0.541 188 S N 0.362 115.970 115.700 -0.153 0.000 2.380 188 S HA -0.248 4.221 4.470 -0.002 0.000 0.217 188 S C 1.870 176.315 174.600 -0.258 0.000 1.036 188 S CA 1.703 59.756 58.200 -0.244 0.000 1.050 188 S CB -1.253 61.895 63.200 -0.087 0.000 1.016 188 S HN 0.110 nan 8.310 nan 0.000 0.419 189 L N 2.656 123.798 121.223 -0.135 0.000 2.042 189 L HA 0.038 4.377 4.340 -0.002 0.000 0.210 189 L C 3.041 179.803 176.870 -0.180 0.000 1.076 189 L CA 1.870 56.644 54.840 -0.111 0.000 0.749 189 L CB -2.379 39.669 42.059 -0.017 0.000 0.893 189 L HN 0.555 nan 8.230 nan 0.000 0.432 190 A N -0.958 121.709 122.820 -0.255 0.000 2.272 190 A HA -0.230 4.089 4.320 -0.002 0.000 0.213 190 A C 2.254 179.619 177.584 -0.366 0.000 1.183 190 A CA 1.613 53.452 52.037 -0.330 0.000 0.719 190 A CB -0.457 18.091 19.000 -0.753 0.000 0.771 190 A HN 0.523 nan 8.150 nan 0.000 0.484 191 Q N -0.296 119.270 119.800 -0.390 0.000 2.252 191 Q HA 0.060 4.399 4.340 -0.002 0.000 0.195 191 Q C -0.950 174.907 176.000 -0.238 0.000 0.974 191 Q CA 1.040 56.613 55.803 -0.383 0.000 0.846 191 Q CB -0.269 28.139 28.738 -0.551 0.000 0.943 191 Q HN 0.386 nan 8.270 nan 0.000 0.516 192 P HA -0.071 nan 4.420 nan 0.000 0.215 192 P C 1.086 178.316 177.300 -0.116 0.000 1.157 192 P CA 1.571 64.595 63.100 -0.128 0.000 0.859 192 P CB -0.193 31.444 31.700 -0.105 0.000 0.786 193 S N -1.632 113.995 115.700 -0.121 0.000 2.547 193 S HA -0.014 4.455 4.470 -0.002 0.000 0.235 193 S C 1.654 176.154 174.600 -0.167 0.000 0.980 193 S CA 0.992 59.129 58.200 -0.104 0.000 0.941 193 S CB -0.806 62.350 63.200 -0.072 0.000 0.763 193 S HN 0.054 nan 8.310 nan 0.000 0.532 194 A N 0.291 122.957 122.820 -0.256 0.000 1.887 194 A HA 0.215 4.534 4.320 -0.002 0.000 0.210 194 A C 2.265 179.383 177.584 -0.777 0.000 1.221 194 A CA 1.025 52.757 52.037 -0.507 0.000 0.635 194 A CB -0.963 17.774 19.000 -0.438 0.000 0.881 194 A HN 0.489 nan 8.150 nan 0.000 0.456 195 S N 0.526 116.035 115.700 -0.318 0.000 2.420 195 S HA -0.100 4.369 4.470 -0.002 0.000 0.237 195 S C 2.124 176.752 174.600 0.046 0.000 1.023 195 S CA 1.207 59.442 58.200 0.058 0.000 0.991 195 S CB -0.374 62.905 63.200 0.132 0.000 0.792 195 S HN 0.746 nan 8.310 nan 0.000 0.488 196 A N 1.800 124.589 122.820 -0.052 0.000 1.855 196 A HA 0.013 4.332 4.320 -0.002 0.000 0.215 196 A C 2.089 179.725 177.584 0.087 0.000 1.191 196 A CA 1.272 53.325 52.037 0.026 0.000 0.613 196 A CB -0.743 18.255 19.000 -0.004 0.000 0.829 196 A HN 0.547 nan 8.150 nan 0.000 0.442 197 I N -1.489 119.079 120.570 -0.003 0.000 2.264 197 I HA -0.265 3.904 4.170 -0.002 0.000 0.248 197 I C 2.192 178.569 176.117 0.434 0.000 1.111 197 I CA 1.762 63.173 61.300 0.185 0.000 1.382 197 I CB -0.347 37.718 38.000 0.109 0.000 1.060 197 I HN 0.396 nan 8.210 nan 0.000 0.418 198 F N 1.718 121.801 119.950 0.222 0.000 2.087 198 F HA -0.332 4.194 4.527 -0.001 0.000 0.299 198 F C 2.271 178.254 175.800 0.306 0.000 1.100 198 F CA 1.429 59.478 58.000 0.083 0.000 1.226 198 F CB -0.609 38.399 39.000 0.013 0.000 0.983 198 F HN 0.193 nan 8.300 nan 0.000 0.479 199 D N 0.062 120.741 120.400 0.465 0.000 2.133 199 D HA -0.224 4.415 4.640 -0.002 0.000 0.195 199 D C 1.838 178.378 176.300 0.401 0.000 0.997 199 D CA 1.164 55.380 54.000 0.360 0.000 0.840 199 D CB -0.797 40.158 40.800 0.257 0.000 0.947 199 D HN 0.225 nan 8.370 nan 0.000 0.452 200 F N 0.534 120.690 119.950 0.343 0.000 2.202 200 F HA -0.257 4.270 4.527 -0.001 0.000 0.301 200 F C 1.822 177.846 175.800 0.374 0.000 1.082 200 F CA 1.153 59.330 58.000 0.294 0.000 1.313 200 F CB -0.420 38.730 39.000 0.251 0.000 1.024 200 F HN -0.058 nan 8.300 nan 0.000 0.495 201 Y N 0.679 121.140 120.300 0.268 0.000 2.145 201 Y HA -0.201 4.347 4.550 -0.002 0.000 0.286 201 Y C 2.496 178.416 175.900 0.033 0.000 1.145 201 Y CA 1.786 59.956 58.100 0.116 0.000 1.148 201 Y CB -0.977 37.458 38.460 -0.042 0.000 0.981 201 Y HN -0.017 nan 8.280 nan 0.000 0.507 202 K N -0.482 120.077 120.400 0.264 0.000 2.152 202 K HA -0.167 4.152 4.320 -0.002 0.000 0.206 202 K C 2.118 178.751 176.600 0.055 0.000 1.048 202 K CA 1.862 58.239 56.287 0.149 0.000 0.933 202 K CB -0.459 32.133 32.500 0.152 0.000 0.721 202 K HN 0.504 nan 8.250 nan 0.000 0.447 203 T N -1.831 112.732 114.554 0.015 0.000 2.995 203 T HA -0.034 4.315 4.350 -0.002 0.000 0.269 203 T C 1.890 176.487 174.700 -0.172 0.000 1.091 203 T CA 0.788 62.852 62.100 -0.059 0.000 1.128 203 T CB -0.102 68.761 68.868 -0.008 0.000 0.891 203 T HN -0.089 nan 8.240 nan 0.000 0.492 204 V N 0.801 120.560 119.914 -0.258 0.000 2.725 204 V HA 0.158 4.277 4.120 -0.002 0.000 0.247 204 V C 2.632 178.691 176.094 -0.059 0.000 1.058 204 V CA 1.323 63.490 62.300 -0.221 0.000 1.080 204 V CB -0.486 31.195 31.823 -0.236 0.000 0.713 204 V HN 0.454 nan 8.190 nan 0.000 0.465 205 M N 0.129 119.725 119.600 -0.007 0.000 2.077 205 M HA -0.189 4.290 4.480 -0.002 0.000 0.261 205 M C 2.280 178.579 176.300 -0.002 0.000 1.070 205 M CA 1.898 57.206 55.300 0.014 0.000 1.125 205 M CB -0.195 32.427 32.600 0.037 0.000 1.339 205 M HN 0.160 nan 8.290 nan 0.000 0.409 206 K N -0.431 119.966 120.400 -0.005 0.000 2.211 206 K HA -0.161 4.158 4.320 -0.002 0.000 0.204 206 K C 2.053 178.642 176.600 -0.017 0.000 1.047 206 K CA 0.943 57.225 56.287 -0.008 0.000 0.935 206 K CB -0.160 32.338 32.500 -0.003 0.000 0.728 206 K HN 0.302 nan 8.250 nan 0.000 0.452 207 R N 1.207 121.688 120.500 -0.032 0.000 2.096 207 R HA -0.111 4.228 4.340 -0.002 0.000 0.229 207 R C 1.839 178.122 176.300 -0.029 0.000 1.134 207 R CA 1.669 57.746 56.100 -0.038 0.000 0.917 207 R CB -0.318 29.944 30.300 -0.063 0.000 0.832 207 R HN 0.190 nan 8.270 nan 0.000 0.430 208 K N 0.636 121.020 120.400 -0.026 0.000 2.426 208 K HA 0.141 4.460 4.320 -0.002 0.000 0.193 208 K C 1.885 178.478 176.600 -0.011 0.000 1.028 208 K CA -0.012 56.263 56.287 -0.019 0.000 1.047 208 K CB 0.154 32.643 32.500 -0.018 0.000 0.821 208 K HN 0.121 nan 8.250 nan 0.000 0.513 209 L N 0.797 122.015 121.223 -0.008 0.000 2.549 209 L HA -0.112 4.227 4.340 -0.002 0.000 0.229 209 L C 1.397 178.263 176.870 -0.007 0.000 1.158 209 L CA 0.817 55.654 54.840 -0.005 0.000 0.842 209 L CB -0.047 42.010 42.059 -0.003 0.000 0.952 209 L HN 0.149 nan 8.230 nan 0.000 0.452 210 S N -1.152 114.542 115.700 -0.010 0.000 2.811 210 S HA -0.060 4.409 4.470 -0.002 0.000 0.237 210 S C 1.721 176.314 174.600 -0.011 0.000 1.038 210 S CA 0.603 58.797 58.200 -0.010 0.000 0.881 210 S CB -0.030 63.163 63.200 -0.011 0.000 0.815 210 S HN 0.285 nan 8.310 nan 0.000 0.582 211 V N 0.425 120.331 119.914 -0.014 0.000 2.867 211 V HA 0.076 4.195 4.120 -0.002 0.000 0.260 211 V C 0.287 176.373 176.094 -0.013 0.000 1.099 211 V CA 1.711 64.002 62.300 -0.015 0.000 1.122 211 V CB -0.627 31.183 31.823 -0.022 0.000 0.708 211 V HN 0.383 nan 8.190 nan 0.000 0.490 212 D N 0.000 120.394 120.400 -0.011 0.000 6.856 212 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 212 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 212 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 212 D HN 0.000 nan 8.370 nan 0.000 0.683