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 2vxx_1_A DATA FIRST_RESID 5 DATA SEQUENCE ALPRQAFGEM ADTVILLEKA TTTPICEGMN RLLASFQALY LQYQKHHFVV DATA SEQUENCE EGAEFYPLHQ FFQDCYEQVQ DHVHALGERL NGLGGVPVAG FQQLAALCCF DATA SEQUENCE TPEPEGAFNC RQMLSNDLQA EQAIIGVLRQ QATQAESLGD RATAYLYDQI DATA SEQUENCE LLKTEERAYH IGHFLANDSL KV 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.588 177.584 0.006 0.000 1.274 5 A CA 0.000 52.039 52.037 0.004 0.000 0.836 5 A CB 0.000 19.002 19.000 0.003 0.000 0.831 6 L N 3.052 124.279 121.223 0.008 0.000 2.343 6 L HA 0.572 4.912 4.340 0.000 0.000 0.275 6 L C -1.498 175.379 176.870 0.012 0.000 1.056 6 L CA -1.671 53.176 54.840 0.011 0.000 0.804 6 L CB 1.202 43.268 42.059 0.011 0.000 1.203 6 L HN 0.700 nan 8.230 nan 0.000 0.440 7 P HA 0.245 nan 4.420 nan 0.000 0.274 7 P C 0.129 177.439 177.300 0.018 0.000 1.231 7 P CA -0.510 62.602 63.100 0.020 0.000 0.790 7 P CB 1.085 32.804 31.700 0.032 0.000 0.951 8 R N -0.070 120.439 120.500 0.015 0.000 2.091 8 R HA -0.100 4.240 4.340 0.000 0.000 0.238 8 R C 1.185 177.493 176.300 0.013 0.000 1.136 8 R CA 1.312 57.419 56.100 0.012 0.000 0.959 8 R CB -0.015 30.291 30.300 0.010 0.000 0.856 8 R HN 0.590 nan 8.270 nan 0.000 0.437 9 Q N -0.172 119.639 119.800 0.020 0.000 2.292 9 Q HA 0.445 4.785 4.340 0.000 0.000 0.270 9 Q C -1.693 174.329 176.000 0.037 0.000 1.024 9 Q CA -0.521 55.293 55.803 0.019 0.000 0.768 9 Q CB 2.118 30.863 28.738 0.012 0.000 1.250 9 Q HN 0.202 nan 8.270 nan 0.000 0.447 10 A N 3.385 126.226 122.820 0.036 0.000 2.407 10 A HA 0.288 4.608 4.320 0.000 0.000 0.248 10 A C -0.538 177.099 177.584 0.089 0.000 1.082 10 A CA -0.330 51.748 52.037 0.067 0.000 0.785 10 A CB 0.115 19.146 19.000 0.052 0.000 1.020 10 A HN 0.817 nan 8.150 nan 0.000 0.489 11 F N 1.951 121.899 119.950 -0.004 0.000 2.607 11 F HA 0.367 4.894 4.527 -0.000 0.000 0.374 11 F C 1.481 177.280 175.800 -0.001 0.000 1.104 11 F CA 1.609 59.607 58.000 -0.003 0.000 1.296 11 F CB 0.414 39.410 39.000 -0.006 0.000 1.085 11 F HN 1.160 nan 8.300 nan 0.000 0.584 12 G N 3.477 111.871 108.800 -0.677 0.000 2.179 12 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 12 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 12 G C 0.113 174.895 174.900 -0.196 0.000 0.977 12 G CA 0.234 45.080 45.100 -0.423 0.000 0.641 12 G HN 0.806 nan 8.290 nan 0.000 0.533 13 E N 0.543 120.660 120.200 -0.138 0.000 2.249 13 E HA 0.555 4.905 4.350 0.000 0.000 0.280 13 E C 0.166 176.719 176.600 -0.079 0.000 1.016 13 E CA -0.841 55.513 56.400 -0.076 0.000 0.830 13 E CB 0.284 29.964 29.700 -0.035 0.000 1.081 13 E HN 0.093 nan 8.360 nan 0.000 0.395 14 M N 2.796 122.360 119.600 -0.060 0.000 2.238 14 M HA 0.408 4.888 4.480 0.000 0.000 0.350 14 M C -0.271 176.010 176.300 -0.032 0.000 1.138 14 M CA -0.499 54.771 55.300 -0.050 0.000 1.040 14 M CB 1.003 33.576 32.600 -0.046 0.000 1.639 14 M HN 0.575 nan 8.290 nan 0.000 0.451 15 A N 2.864 125.668 122.820 -0.027 0.000 2.281 15 A HA 0.613 4.933 4.320 0.000 0.000 0.329 15 A C -0.325 177.249 177.584 -0.016 0.000 1.122 15 A CA -0.730 51.296 52.037 -0.018 0.000 0.850 15 A CB 0.665 19.657 19.000 -0.013 0.000 1.207 15 A HN 0.725 nan 8.150 nan 0.000 0.495 16 D N 0.702 121.095 120.400 -0.013 0.000 2.372 16 D HA 0.308 4.948 4.640 0.000 0.000 0.243 16 D C -0.030 176.264 176.300 -0.012 0.000 1.121 16 D CA 0.781 54.774 54.000 -0.012 0.000 0.898 16 D CB 1.173 41.967 40.800 -0.010 0.000 1.202 16 D HN 0.419 nan 8.370 nan 0.000 0.428 17 T N -0.479 114.067 114.554 -0.012 0.000 2.902 17 T HA 0.239 4.589 4.350 0.000 0.000 0.283 17 T C 1.367 176.060 174.700 -0.012 0.000 1.009 17 T CA -0.890 61.203 62.100 -0.012 0.000 1.051 17 T CB 1.081 69.941 68.868 -0.014 0.000 0.999 17 T HN 0.172 nan 8.240 nan 0.000 0.474 18 V N 3.978 123.885 119.914 -0.012 0.000 3.510 18 V HA 0.160 4.280 4.120 0.000 0.000 0.270 18 V C 1.512 177.598 176.094 -0.014 0.000 1.201 18 V CA 1.317 63.610 62.300 -0.012 0.000 1.166 18 V CB -1.337 30.480 31.823 -0.011 0.000 0.825 18 V HN 0.843 nan 8.190 nan 0.000 0.484 19 I N -2.203 118.358 120.570 -0.015 0.000 3.861 19 I HA 0.390 4.560 4.170 0.000 0.000 0.329 19 I C 0.596 176.703 176.117 -0.017 0.000 1.321 19 I CA -0.368 60.921 61.300 -0.018 0.000 1.126 19 I CB -0.261 37.726 38.000 -0.022 0.000 1.018 19 I HN 0.140 nan 8.210 nan 0.000 0.407 20 L N 0.944 122.159 121.223 -0.014 0.000 3.548 20 L HA -0.175 4.165 4.340 0.000 0.000 0.443 20 L C -0.842 176.022 176.870 -0.012 0.000 1.286 20 L CA 0.280 55.113 54.840 -0.012 0.000 0.863 20 L CB -2.024 40.027 42.059 -0.012 0.000 1.734 20 L HN 0.426 nan 8.230 nan 0.000 0.873 21 L N 0.232 121.448 121.223 -0.011 0.000 2.362 21 L HA 0.517 4.857 4.340 0.000 0.000 0.275 21 L C 0.781 177.646 176.870 -0.009 0.000 0.998 21 L CA -0.866 53.968 54.840 -0.010 0.000 0.820 21 L CB 1.767 43.820 42.059 -0.010 0.000 1.270 21 L HN 0.047 nan 8.230 nan 0.000 0.415 22 E N 2.329 122.525 120.200 -0.007 0.000 2.418 22 E HA 0.002 4.352 4.350 0.000 0.000 0.261 22 E C 0.451 177.047 176.600 -0.008 0.000 1.070 22 E CA -0.019 56.377 56.400 -0.007 0.000 0.931 22 E CB 1.029 30.726 29.700 -0.005 0.000 0.954 22 E HN 0.464 nan 8.360 nan 0.000 0.439 23 K N 1.159 121.553 120.400 -0.009 0.000 2.152 23 K HA -0.175 4.145 4.320 0.000 0.000 0.206 23 K C 1.790 178.384 176.600 -0.010 0.000 1.048 23 K CA 1.356 57.636 56.287 -0.011 0.000 0.933 23 K CB -0.093 32.399 32.500 -0.013 0.000 0.721 23 K HN 0.505 nan 8.250 nan 0.000 0.447 24 A N 0.639 123.455 122.820 -0.007 0.000 2.125 24 A HA -0.120 4.200 4.320 0.000 0.000 0.219 24 A C 1.972 179.555 177.584 -0.001 0.000 1.156 24 A CA 1.689 53.723 52.037 -0.005 0.000 0.671 24 A CB -0.404 18.594 19.000 -0.003 0.000 0.794 24 A HN 0.225 nan 8.150 nan 0.000 0.459 25 T N -0.811 113.742 114.554 -0.001 0.000 2.953 25 T HA -0.053 4.297 4.350 0.000 0.000 0.247 25 T C 2.258 176.960 174.700 0.004 0.000 1.029 25 T CA 1.656 63.758 62.100 0.004 0.000 1.144 25 T CB -0.418 68.451 68.868 0.003 0.000 0.870 25 T HN 0.753 nan 8.240 nan 0.000 0.446 26 T N 0.706 115.259 114.554 -0.002 0.000 2.867 26 T HA -0.091 4.259 4.350 0.000 0.000 0.268 26 T C 2.035 176.731 174.700 -0.007 0.000 1.057 26 T CA 1.536 63.633 62.100 -0.005 0.000 1.136 26 T CB -0.969 67.892 68.868 -0.012 0.000 0.874 26 T HN 0.252 nan 8.240 nan 0.000 0.466 27 T N 3.127 117.674 114.554 -0.012 0.000 2.643 27 T HA -0.007 4.343 4.350 0.000 0.000 0.264 27 T C -0.322 174.370 174.700 -0.013 0.000 1.045 27 T CA 1.483 63.570 62.100 -0.020 0.000 1.155 27 T CB -1.297 67.557 68.868 -0.024 0.000 0.863 27 T HN 0.444 nan 8.240 nan 0.000 0.420 28 P HA 0.045 nan 4.420 nan 0.000 0.218 28 P C 1.534 178.849 177.300 0.026 0.000 1.149 28 P CA 0.983 64.088 63.100 0.008 0.000 0.817 28 P CB -0.245 31.462 31.700 0.011 0.000 0.785 29 I N -0.445 120.146 120.570 0.035 0.000 2.202 29 I HA -0.228 3.942 4.170 0.000 0.000 0.242 29 I C 2.590 178.749 176.117 0.070 0.000 1.091 29 I CA 1.321 62.661 61.300 0.068 0.000 1.368 29 I CB -0.811 37.222 38.000 0.055 0.000 1.058 29 I HN 0.016 nan 8.210 nan 0.000 0.410 30 C N 0.459 119.777 119.300 0.030 0.000 2.435 30 C HA -0.147 4.313 4.460 0.000 0.000 0.279 30 C C 2.764 177.761 174.990 0.012 0.000 1.321 30 C CA 0.901 59.930 59.018 0.018 0.000 1.752 30 C CB -0.995 26.733 27.740 -0.020 0.000 1.959 30 C HN 0.539 nan 8.230 nan 0.000 0.500 31 E N 0.923 121.122 120.200 -0.001 0.000 2.058 31 E HA -0.172 4.178 4.350 0.000 0.000 0.194 31 E C 2.262 178.875 176.600 0.021 0.000 0.997 31 E CA 1.721 58.117 56.400 -0.007 0.000 0.801 31 E CB -0.434 29.259 29.700 -0.013 0.000 0.746 31 E HN 0.607 nan 8.360 nan 0.000 0.450 32 G N 0.932 109.755 108.800 0.039 0.000 2.394 32 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 32 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 32 G C 1.562 176.508 174.900 0.076 0.000 1.165 32 G CA 0.718 45.842 45.100 0.039 0.000 0.784 32 G HN 0.281 nan 8.290 nan 0.000 0.535 33 M N 0.451 120.138 119.600 0.145 0.000 2.213 33 M HA -0.038 4.442 4.480 0.000 0.000 0.263 33 M C 2.264 178.653 176.300 0.149 0.000 1.062 33 M CA 1.094 56.519 55.300 0.209 0.000 1.105 33 M CB -0.120 32.600 32.600 0.200 0.000 1.385 33 M HN 0.118 nan 8.290 nan 0.000 0.417 34 N N 0.371 119.133 118.700 0.103 0.000 2.188 34 N HA -0.112 4.628 4.740 0.000 0.000 0.184 34 N C 1.586 177.154 175.510 0.097 0.000 1.018 34 N CA 1.155 54.271 53.050 0.109 0.000 0.858 34 N CB -0.211 38.338 38.487 0.103 0.000 0.989 34 N HN 0.443 nan 8.380 nan 0.000 0.426 35 R N 0.347 120.883 120.500 0.061 0.000 2.081 35 R HA -0.009 4.331 4.340 0.000 0.000 0.235 35 R C 2.282 178.583 176.300 0.002 0.000 1.131 35 R CA 0.747 56.860 56.100 0.022 0.000 0.960 35 R CB -0.413 29.884 30.300 -0.006 0.000 0.856 35 R HN 0.219 nan 8.270 nan 0.000 0.436 36 L N 0.509 121.741 121.223 0.016 0.000 2.056 36 L HA -0.189 4.151 4.340 0.000 0.000 0.207 36 L C 2.444 179.394 176.870 0.134 0.000 1.078 36 L CA 0.623 55.456 54.840 -0.013 0.000 0.749 36 L CB -0.433 41.657 42.059 0.053 0.000 0.901 36 L HN 0.164 nan 8.230 nan 0.000 0.433 37 L N 0.275 121.623 121.223 0.209 0.000 1.989 37 L HA -0.214 4.126 4.340 0.000 0.000 0.211 37 L C 2.623 179.607 176.870 0.191 0.000 1.071 37 L CA 2.226 57.211 54.840 0.241 0.000 0.749 37 L CB -0.839 41.328 42.059 0.181 0.000 0.890 37 L HN 0.168 nan 8.230 nan 0.000 0.431 38 A N -1.473 121.416 122.820 0.115 0.000 1.902 38 A HA -0.192 4.128 4.320 0.000 0.000 0.217 38 A C 2.355 179.973 177.584 0.058 0.000 1.181 38 A CA 2.080 54.160 52.037 0.072 0.000 0.623 38 A CB -0.994 18.025 19.000 0.030 0.000 0.818 38 A HN 0.579 nan 8.150 nan 0.000 0.443 39 S N -0.695 115.018 115.700 0.022 0.000 2.356 39 S HA -0.090 4.380 4.470 0.000 0.000 0.223 39 S C 1.617 176.337 174.600 0.201 0.000 1.032 39 S CA 1.413 59.631 58.200 0.029 0.000 1.005 39 S CB -0.516 62.650 63.200 -0.057 0.000 0.867 39 S HN 0.504 nan 8.310 nan 0.000 0.449 40 F N 1.802 121.882 119.950 0.217 0.000 2.186 40 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 40 F C 2.663 178.606 175.800 0.238 0.000 1.090 40 F CA 0.865 59.005 58.000 0.233 0.000 1.307 40 F CB -0.912 38.214 39.000 0.209 0.000 1.019 40 F HN 0.131 nan 8.300 nan 0.000 0.489 41 Q N 0.404 120.425 119.800 0.368 0.000 2.084 41 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 41 Q C 2.273 178.456 176.000 0.306 0.000 0.978 41 Q CA 2.003 57.976 55.803 0.283 0.000 0.844 41 Q CB -0.564 28.279 28.738 0.175 0.000 0.898 41 Q HN 0.314 nan 8.270 nan 0.000 0.426 42 A N -0.200 122.762 122.820 0.237 0.000 1.898 42 A HA -0.128 4.192 4.320 0.000 0.000 0.216 42 A C 1.970 179.733 177.584 0.299 0.000 1.181 42 A CA 1.413 53.567 52.037 0.194 0.000 0.620 42 A CB -0.785 18.209 19.000 -0.010 0.000 0.819 42 A HN 0.455 nan 8.150 nan 0.000 0.442 43 L N -1.390 120.085 121.223 0.421 0.000 2.093 43 L HA -0.115 4.225 4.340 0.000 0.000 0.208 43 L C 2.260 179.229 176.870 0.164 0.000 1.085 43 L CA 2.235 57.196 54.840 0.201 0.000 0.755 43 L CB -0.939 41.215 42.059 0.158 0.000 0.904 43 L HN 0.564 nan 8.230 nan 0.000 0.435 44 Y N -0.395 120.024 120.300 0.197 0.000 2.097 44 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 44 Y C 2.176 178.080 175.900 0.006 0.000 1.152 44 Y CA 2.159 60.356 58.100 0.161 0.000 1.136 44 Y CB -0.302 38.237 38.460 0.133 0.000 0.975 44 Y HN 0.176 nan 8.280 nan 0.000 0.498 45 L N 0.289 121.421 121.223 -0.152 0.000 2.083 45 L HA -0.251 4.089 4.340 0.000 0.000 0.209 45 L C 2.728 179.392 176.870 -0.345 0.000 1.083 45 L CA 1.900 56.561 54.840 -0.298 0.000 0.752 45 L CB -0.702 41.335 42.059 -0.036 0.000 0.899 45 L HN 0.372 nan 8.230 nan 0.000 0.433 46 Q N -0.701 118.930 119.800 -0.281 0.000 2.046 46 Q HA -0.233 4.107 4.340 0.000 0.000 0.200 46 Q C 2.314 177.877 176.000 -0.729 0.000 0.975 46 Q CA 1.729 57.240 55.803 -0.486 0.000 0.836 46 Q CB -0.166 28.326 28.738 -0.410 0.000 0.896 46 Q HN 0.354 nan 8.270 nan 0.000 0.428 47 Y N 1.037 121.072 120.300 -0.442 0.000 2.207 47 Y HA -0.251 4.299 4.550 -0.000 0.000 0.287 47 Y C 2.416 178.122 175.900 -0.324 0.000 1.156 47 Y CA 1.714 59.636 58.100 -0.296 0.000 1.182 47 Y CB -0.472 37.978 38.460 -0.017 0.000 0.979 47 Y HN 0.333 nan 8.280 nan 0.000 0.521 48 Q N 0.440 119.967 119.800 -0.454 0.000 2.046 48 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 48 Q C 2.419 177.859 176.000 -0.934 0.000 0.975 48 Q CA 1.682 56.920 55.803 -0.942 0.000 0.836 48 Q CB -0.143 27.759 28.738 -1.392 0.000 0.896 48 Q HN 0.392 nan 8.270 nan 0.000 0.428 49 K N -0.368 119.669 120.400 -0.605 0.000 2.044 49 K HA -0.243 4.077 4.320 0.000 0.000 0.210 49 K C 1.747 178.279 176.600 -0.114 0.000 1.049 49 K CA 1.994 58.120 56.287 -0.269 0.000 0.927 49 K CB -0.296 32.106 32.500 -0.163 0.000 0.713 49 K HN 0.502 nan 8.250 nan 0.000 0.443 50 H N -1.864 117.015 119.070 -0.318 0.000 2.352 50 H HA -0.178 4.378 4.556 0.000 0.000 0.299 50 H C 2.285 177.462 175.328 -0.250 0.000 1.097 50 H CA 1.440 57.174 56.048 -0.522 0.000 1.311 50 H CB -0.159 28.818 29.762 -1.308 0.000 1.377 50 H HN 0.462 nan 8.280 nan 0.000 0.504 51 H N 0.268 119.304 119.070 -0.056 0.000 2.387 51 H HA -0.166 4.390 4.556 0.000 0.000 0.299 51 H C 1.628 177.172 175.328 0.360 0.000 1.099 51 H CA 1.727 57.893 56.048 0.197 0.000 1.315 51 H CB -0.163 29.634 29.762 0.059 0.000 1.380 51 H HN 0.175 nan 8.280 nan 0.000 0.513 52 F N -0.135 119.939 119.950 0.207 0.000 2.146 52 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 52 F C 2.651 178.550 175.800 0.164 0.000 1.096 52 F CA 1.342 59.440 58.000 0.162 0.000 1.275 52 F CB -0.911 38.158 39.000 0.114 0.000 1.008 52 F HN 0.305 nan 8.300 nan 0.000 0.480 53 V N -2.986 117.134 119.914 0.343 0.000 3.644 53 V HA 0.277 4.397 4.120 0.000 0.000 0.267 53 V C 0.776 177.001 176.094 0.219 0.000 1.277 53 V CA -0.212 62.228 62.300 0.233 0.000 1.096 53 V CB -0.435 31.499 31.823 0.185 0.000 0.828 53 V HN -0.068 nan 8.190 nan 0.000 0.446 54 V N 3.603 123.706 119.914 0.316 0.000 2.788 54 V HA 0.322 4.442 4.120 0.000 0.000 0.307 54 V C 0.201 176.511 176.094 0.360 0.000 1.069 54 V CA 0.858 63.379 62.300 0.368 0.000 1.173 54 V CB 0.630 32.794 31.823 0.568 0.000 0.925 54 V HN 0.970 nan 8.190 nan 0.000 0.492 55 E N 4.613 124.961 120.200 0.247 0.000 2.456 55 E HA 0.802 5.152 4.350 0.000 0.000 0.278 55 E C -0.151 176.533 176.600 0.139 0.000 1.034 55 E CA -0.566 55.902 56.400 0.113 0.000 0.846 55 E CB 1.628 31.288 29.700 -0.066 0.000 1.460 55 E HN 1.463 nan 8.360 nan 0.000 0.463 56 G N -0.332 108.512 108.800 0.073 0.000 2.466 56 G HA2 0.075 4.035 3.960 0.000 0.000 0.316 56 G HA3 0.075 4.035 3.960 0.000 0.000 0.316 56 G C 0.663 175.642 174.900 0.132 0.000 1.270 56 G CA 0.151 45.301 45.100 0.083 0.000 0.982 56 G HN 1.116 nan 8.290 nan 0.000 0.506 57 A N -0.860 122.022 122.820 0.103 0.000 1.978 57 A HA 0.128 4.448 4.320 0.000 0.000 0.220 57 A C 1.735 179.403 177.584 0.140 0.000 1.170 57 A CA 2.650 54.749 52.037 0.104 0.000 0.636 57 A CB -0.322 18.724 19.000 0.076 0.000 0.810 57 A HN 0.840 nan 8.150 nan 0.000 0.448 58 E N -1.426 118.865 120.200 0.152 0.000 2.496 58 E HA 0.243 4.593 4.350 0.000 0.000 0.200 58 E C 0.741 177.451 176.600 0.182 0.000 1.016 58 E CA -0.463 56.028 56.400 0.151 0.000 0.962 58 E CB -0.232 29.535 29.700 0.112 0.000 1.071 58 E HN 0.583 nan 8.360 nan 0.000 0.457 59 F N 0.646 120.658 119.950 0.103 0.000 2.043 59 F HA -0.353 4.174 4.527 -0.000 0.000 0.297 59 F C 1.640 177.575 175.800 0.226 0.000 1.118 59 F CA 1.751 59.829 58.000 0.129 0.000 1.202 59 F CB -0.392 38.652 39.000 0.073 0.000 0.965 59 F HN 0.164 nan 8.300 nan 0.000 0.482 60 Y N 1.268 121.284 120.300 -0.474 0.000 2.114 60 Y HA -0.039 4.511 4.550 0.000 0.000 0.284 60 Y C -0.471 175.313 175.900 -0.193 0.000 1.143 60 Y CA 1.427 59.200 58.100 -0.545 0.000 1.135 60 Y CB -2.118 36.199 38.460 -0.238 0.000 0.980 60 Y HN 0.112 nan 8.280 nan 0.000 0.499 61 P HA -0.133 nan 4.420 nan 0.000 0.218 61 P C 1.915 179.215 177.300 0.000 0.000 1.149 61 P CA 1.568 64.685 63.100 0.029 0.000 0.817 61 P CB -0.092 31.692 31.700 0.140 0.000 0.785 62 L N -1.760 119.407 121.223 -0.093 0.000 2.056 62 L HA -0.185 4.155 4.340 0.000 0.000 0.207 62 L C 2.665 179.410 176.870 -0.209 0.000 1.078 62 L CA 1.401 56.029 54.840 -0.354 0.000 0.749 62 L CB -1.090 40.767 42.059 -0.336 0.000 0.901 62 L HN 0.026 nan 8.230 nan 0.000 0.433 63 H N 0.363 119.375 119.070 -0.097 0.000 2.292 63 H HA -0.262 4.294 4.556 0.000 0.000 0.292 63 H C 2.347 177.745 175.328 0.117 0.000 1.100 63 H CA 2.305 58.355 56.048 0.003 0.000 1.238 63 H CB 0.012 29.546 29.762 -0.381 0.000 1.355 63 H HN 0.324 nan 8.280 nan 0.000 0.484 64 Q N -1.244 118.526 119.800 -0.051 0.000 2.046 64 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 64 Q C 2.292 178.241 176.000 -0.084 0.000 0.975 64 Q CA 1.414 57.151 55.803 -0.111 0.000 0.836 64 Q CB -0.328 28.316 28.738 -0.157 0.000 0.896 64 Q HN 0.509 nan 8.270 nan 0.000 0.428 65 F N 0.448 120.274 119.950 -0.206 0.000 2.120 65 F HA -0.279 4.248 4.527 0.000 0.000 0.300 65 F C 1.584 177.228 175.800 -0.261 0.000 1.095 65 F CA 1.216 59.080 58.000 -0.227 0.000 1.249 65 F CB -0.015 38.863 39.000 -0.203 0.000 0.995 65 F HN -0.022 nan 8.300 nan 0.000 0.480 66 F N 0.728 120.590 119.950 -0.147 0.000 2.134 66 F HA -0.196 4.332 4.527 0.000 0.000 0.299 66 F C 2.663 178.201 175.800 -0.436 0.000 1.097 66 F CA 1.676 59.542 58.000 -0.223 0.000 1.264 66 F CB -1.414 37.689 39.000 0.172 0.000 1.001 66 F HN 0.118 nan 8.300 nan 0.000 0.479 67 Q N 0.304 119.906 119.800 -0.329 0.000 2.079 67 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 67 Q C 1.732 177.165 176.000 -0.946 0.000 0.974 67 Q CA 1.730 56.949 55.803 -0.975 0.000 0.840 67 Q CB -0.092 28.132 28.738 -0.857 0.000 0.898 67 Q HN 0.264 nan 8.270 nan 0.000 0.430 68 D N -0.053 119.981 120.400 -0.611 0.000 2.133 68 D HA -0.181 4.459 4.640 0.000 0.000 0.195 68 D C 1.948 177.883 176.300 -0.607 0.000 0.997 68 D CA 1.133 54.822 54.000 -0.520 0.000 0.840 68 D CB -0.495 40.078 40.800 -0.378 0.000 0.947 68 D HN 0.331 nan 8.370 nan 0.000 0.452 69 C N 0.674 119.487 119.300 -0.810 0.000 2.462 69 C HA -0.148 4.312 4.460 0.000 0.000 0.278 69 C C 2.726 177.360 174.990 -0.594 0.000 1.253 69 C CA 0.751 59.196 59.018 -0.954 0.000 1.713 69 C CB -1.366 25.263 27.740 -1.851 0.000 2.049 69 C HN 0.541 nan 8.230 nan 0.000 0.477 70 Y N 1.437 121.483 120.300 -0.424 0.000 2.293 70 Y HA -0.089 4.461 4.550 0.000 0.000 0.291 70 Y C 2.122 178.033 175.900 0.019 0.000 1.137 70 Y CA 1.567 59.630 58.100 -0.060 0.000 1.202 70 Y CB -0.926 37.469 38.460 -0.107 0.000 0.990 70 Y HN 0.347 nan 8.280 nan 0.000 0.537 71 E N 0.563 120.592 120.200 -0.284 0.000 2.110 71 E HA -0.256 4.094 4.350 0.000 0.000 0.193 71 E C 2.237 178.715 176.600 -0.203 0.000 0.988 71 E CA 1.318 57.609 56.400 -0.181 0.000 0.804 71 E CB -0.141 29.356 29.700 -0.338 0.000 0.745 71 E HN 0.677 nan 8.360 nan 0.000 0.458 72 Q N 0.567 120.189 119.800 -0.297 0.000 2.079 72 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 72 Q C 2.210 177.849 176.000 -0.602 0.000 0.974 72 Q CA 1.152 56.718 55.803 -0.395 0.000 0.840 72 Q CB 0.221 28.745 28.738 -0.357 0.000 0.898 72 Q HN 0.117 nan 8.270 nan 0.000 0.430 73 V N 1.041 120.758 119.914 -0.328 0.000 2.343 73 V HA -0.279 3.841 4.120 0.000 0.000 0.247 73 V C 2.369 178.344 176.094 -0.198 0.000 1.051 73 V CA 2.037 64.212 62.300 -0.210 0.000 1.036 73 V CB -0.737 31.241 31.823 0.258 0.000 0.654 73 V HN 0.463 nan 8.190 nan 0.000 0.451 74 Q N 0.927 120.676 119.800 -0.084 0.000 2.181 74 Q HA -0.270 4.070 4.340 0.000 0.000 0.205 74 Q C 1.710 177.606 176.000 -0.173 0.000 0.980 74 Q CA 2.475 58.162 55.803 -0.193 0.000 0.862 74 Q CB -0.607 28.017 28.738 -0.190 0.000 0.905 74 Q HN 0.702 nan 8.270 nan 0.000 0.429 75 D N -1.165 119.098 120.400 -0.229 0.000 2.117 75 D HA -0.190 4.450 4.640 0.000 0.000 0.198 75 D C 1.462 177.668 176.300 -0.156 0.000 0.982 75 D CA 1.353 55.245 54.000 -0.180 0.000 0.828 75 D CB -0.051 40.610 40.800 -0.232 0.000 0.967 75 D HN 0.457 nan 8.370 nan 0.000 0.464 76 H N -0.327 118.588 119.070 -0.258 0.000 2.353 76 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 76 H C 2.428 177.619 175.328 -0.229 0.000 1.090 76 H CA 1.056 56.863 56.048 -0.401 0.000 1.327 76 H CB -0.831 28.298 29.762 -1.054 0.000 1.383 76 H HN 0.114 nan 8.280 nan 0.000 0.508 77 V N 1.006 120.893 119.914 -0.045 0.000 2.252 77 V HA -0.317 3.803 4.120 0.000 0.000 0.249 77 V C 2.456 178.603 176.094 0.088 0.000 1.056 77 V CA 2.287 64.618 62.300 0.052 0.000 1.022 77 V CB -0.790 31.024 31.823 -0.015 0.000 0.641 77 V HN 0.594 nan 8.190 nan 0.000 0.445 78 H N -0.022 119.010 119.070 -0.063 0.000 2.290 78 H HA -0.203 4.353 4.556 -0.000 0.000 0.298 78 H C 2.273 177.589 175.328 -0.020 0.000 1.087 78 H CA 1.540 57.559 56.048 -0.049 0.000 1.291 78 H CB 0.075 29.795 29.762 -0.069 0.000 1.369 78 H HN 0.427 nan 8.280 nan 0.000 0.492 79 A N 1.062 123.835 122.820 -0.080 0.000 1.902 79 A HA -0.128 4.192 4.320 0.000 0.000 0.217 79 A C 2.598 180.158 177.584 -0.040 0.000 1.181 79 A CA 1.407 53.362 52.037 -0.137 0.000 0.623 79 A CB -0.703 18.244 19.000 -0.089 0.000 0.818 79 A HN 0.447 nan 8.150 nan 0.000 0.443 80 L N -1.140 120.106 121.223 0.039 0.000 2.095 80 L HA -0.032 4.308 4.340 0.000 0.000 0.204 80 L C 2.861 179.778 176.870 0.079 0.000 1.080 80 L CA 0.946 55.837 54.840 0.085 0.000 0.759 80 L CB -0.895 41.280 42.059 0.193 0.000 0.914 80 L HN 0.484 nan 8.230 nan 0.000 0.439 81 G N -0.294 108.561 108.800 0.091 0.000 2.418 81 G HA2 -0.297 3.664 3.960 0.000 0.000 0.217 81 G HA3 -0.297 3.664 3.960 0.000 0.000 0.217 81 G C 1.475 176.414 174.900 0.065 0.000 1.158 81 G CA 0.808 45.960 45.100 0.087 0.000 0.771 81 G HN 0.377 nan 8.290 nan 0.000 0.545 82 E N -0.141 120.094 120.200 0.058 0.000 2.072 82 E HA -0.062 4.288 4.350 0.000 0.000 0.191 82 E C 2.490 179.091 176.600 0.000 0.000 0.985 82 E CA 0.675 57.094 56.400 0.031 0.000 0.801 82 E CB -0.074 29.631 29.700 0.008 0.000 0.750 82 E HN 0.401 nan 8.360 nan 0.000 0.452 83 R N 0.269 120.759 120.500 -0.017 0.000 2.092 83 R HA -0.083 4.257 4.340 0.000 0.000 0.231 83 R C 2.423 178.716 176.300 -0.012 0.000 1.119 83 R CA 0.910 56.993 56.100 -0.029 0.000 0.970 83 R CB -0.243 30.023 30.300 -0.057 0.000 0.864 83 R HN 0.263 nan 8.270 nan 0.000 0.440 84 L N 0.859 122.088 121.223 0.011 0.000 2.017 84 L HA -0.226 4.114 4.340 0.000 0.000 0.208 84 L C 2.049 178.925 176.870 0.010 0.000 1.073 84 L CA 2.077 56.928 54.840 0.019 0.000 0.745 84 L CB -0.436 41.651 42.059 0.046 0.000 0.894 84 L HN 0.321 nan 8.230 nan 0.000 0.432 85 N N -0.289 118.422 118.700 0.017 0.000 2.069 85 N HA -0.172 4.568 4.740 0.000 0.000 0.191 85 N C 1.813 177.324 175.510 0.002 0.000 1.031 85 N CA 1.709 54.767 53.050 0.013 0.000 0.852 85 N CB -0.448 38.051 38.487 0.021 0.000 1.018 85 N HN 0.352 nan 8.380 nan 0.000 0.423 86 G N 0.406 109.204 108.800 -0.002 0.000 2.469 86 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 86 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 86 G C 1.384 176.275 174.900 -0.014 0.000 1.136 86 G CA 0.785 45.879 45.100 -0.010 0.000 0.759 86 G HN 0.363 nan 8.290 nan 0.000 0.562 87 L N 0.216 121.430 121.223 -0.015 0.000 2.552 87 L HA 0.229 4.569 4.340 0.000 0.000 0.227 87 L C 2.042 178.902 176.870 -0.016 0.000 1.146 87 L CA 0.572 55.402 54.840 -0.017 0.000 0.858 87 L CB 0.059 42.108 42.059 -0.017 0.000 0.969 87 L HN 0.428 nan 8.230 nan 0.000 0.451 88 G N -0.760 108.031 108.800 -0.014 0.000 2.148 88 G HA2 -0.174 3.786 3.960 0.000 0.000 0.203 88 G HA3 -0.174 3.786 3.960 0.000 0.000 0.203 88 G C 0.389 175.274 174.900 -0.025 0.000 0.993 88 G CA -0.278 44.812 45.100 -0.017 0.000 0.661 88 G HN 0.499 nan 8.290 nan 0.000 0.518 89 G N -1.376 107.408 108.800 -0.026 0.000 2.568 89 G HA2 0.717 4.677 3.960 0.000 0.000 0.293 89 G HA3 0.717 4.677 3.960 0.000 0.000 0.293 89 G C -0.589 174.292 174.900 -0.031 0.000 1.347 89 G CA -0.158 44.914 45.100 -0.047 0.000 1.039 89 G HN 0.963 nan 8.290 nan 0.000 0.523 90 V N 2.134 122.014 119.914 -0.056 0.000 2.444 90 V HA 0.386 4.506 4.120 0.000 0.000 0.294 90 V C -2.100 174.051 176.094 0.096 0.000 1.022 90 V CA -1.312 61.002 62.300 0.023 0.000 0.850 90 V CB 1.948 33.803 31.823 0.054 0.000 0.992 90 V HN 0.620 nan 8.190 nan 0.000 0.426 91 P HA 0.171 nan 4.420 nan 0.000 0.275 91 P C -0.122 177.338 177.300 0.266 0.000 1.227 91 P CA 0.025 63.228 63.100 0.172 0.000 0.781 91 P CB 1.597 33.360 31.700 0.106 0.000 0.906 92 V N 2.352 122.447 119.914 0.302 0.000 2.843 92 V HA 0.275 4.395 4.120 0.000 0.000 0.305 92 V C 0.977 177.075 176.094 0.007 0.000 1.065 92 V CA 1.258 63.648 62.300 0.149 0.000 1.116 92 V CB 0.417 32.319 31.823 0.131 0.000 0.968 92 V HN 0.821 nan 8.190 nan 0.000 0.487 93 A N 4.486 127.239 122.820 -0.111 0.000 2.167 93 A HA 0.571 4.891 4.320 0.000 0.000 0.184 93 A C 0.948 178.382 177.584 -0.251 0.000 1.675 93 A CA 0.565 52.520 52.037 -0.137 0.000 1.215 93 A CB -0.295 18.637 19.000 -0.114 0.000 1.427 93 A HN 1.273 nan 8.150 nan 0.000 0.457 94 G N -1.060 107.574 108.800 -0.277 0.000 2.420 94 G HA2 0.443 4.403 3.960 0.000 0.000 0.284 94 G HA3 0.443 4.403 3.960 0.000 0.000 0.284 94 G C 0.400 175.160 174.900 -0.233 0.000 1.177 94 G CA -0.439 44.458 45.100 -0.338 0.000 0.841 94 G HN 0.029 nan 8.290 nan 0.000 0.527 95 F N -0.045 119.870 119.950 -0.059 0.000 2.120 95 F HA -0.173 4.355 4.527 0.000 0.000 0.300 95 F C 2.823 178.585 175.800 -0.062 0.000 1.095 95 F CA 1.852 59.822 58.000 -0.049 0.000 1.249 95 F CB -0.481 38.498 39.000 -0.035 0.000 0.995 95 F HN 0.581 nan 8.300 nan 0.000 0.480 96 Q N -0.242 119.622 119.800 0.106 0.000 2.046 96 Q HA -0.248 4.092 4.340 0.000 0.000 0.200 96 Q C 2.273 178.259 176.000 -0.024 0.000 0.975 96 Q CA 1.499 57.319 55.803 0.028 0.000 0.836 96 Q CB -0.148 28.591 28.738 0.002 0.000 0.896 96 Q HN 0.266 nan 8.270 nan 0.000 0.428 97 Q N 0.279 120.028 119.800 -0.086 0.000 2.119 97 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 97 Q C 1.970 177.936 176.000 -0.057 0.000 0.972 97 Q CA 1.296 57.026 55.803 -0.121 0.000 0.847 97 Q CB -0.182 28.366 28.738 -0.317 0.000 0.903 97 Q HN 0.469 nan 8.270 nan 0.000 0.433 98 L N -0.530 120.668 121.223 -0.042 0.000 1.989 98 L HA -0.228 4.112 4.340 0.000 0.000 0.211 98 L C 2.306 179.160 176.870 -0.027 0.000 1.071 98 L CA 1.358 56.193 54.840 -0.009 0.000 0.749 98 L CB -0.777 41.301 42.059 0.031 0.000 0.890 98 L HN 0.255 nan 8.230 nan 0.000 0.431 99 A N -0.254 122.557 122.820 -0.016 0.000 1.978 99 A HA -0.173 4.147 4.320 0.000 0.000 0.220 99 A C 2.472 180.018 177.584 -0.064 0.000 1.170 99 A CA 1.779 53.787 52.037 -0.049 0.000 0.636 99 A CB -0.667 18.319 19.000 -0.024 0.000 0.810 99 A HN 0.441 nan 8.150 nan 0.000 0.448 100 A N -0.744 122.053 122.820 -0.039 0.000 1.968 100 A HA 0.135 4.455 4.320 0.000 0.000 0.217 100 A C 2.026 179.593 177.584 -0.029 0.000 1.169 100 A CA 1.319 53.339 52.037 -0.029 0.000 0.638 100 A CB -0.366 18.629 19.000 -0.008 0.000 0.812 100 A HN 0.452 nan 8.150 nan 0.000 0.446 101 L N -1.059 120.149 121.223 -0.025 0.000 2.477 101 L HA 0.077 4.417 4.340 0.000 0.000 0.220 101 L C 1.217 178.048 176.870 -0.065 0.000 1.106 101 L CA -0.432 54.398 54.840 -0.016 0.000 0.851 101 L CB -0.195 41.883 42.059 0.032 0.000 0.994 101 L HN 0.428 nan 8.230 nan 0.000 0.462 102 C N 0.650 119.874 119.300 -0.125 0.000 2.596 102 C HA -0.050 4.410 4.460 0.000 0.000 0.414 102 C C 2.252 177.102 174.990 -0.233 0.000 1.396 102 C CA -0.566 58.304 59.018 -0.245 0.000 1.698 102 C CB -0.083 27.409 27.740 -0.415 0.000 2.572 102 C HN 0.733 nan 8.230 nan 0.000 0.604 103 C N 4.600 123.791 119.300 -0.182 0.000 2.696 103 C HA 0.422 4.882 4.460 0.000 0.000 0.264 103 C C 0.354 175.351 174.990 0.012 0.000 1.288 103 C CA -0.483 58.496 59.018 -0.065 0.000 1.717 103 C CB -2.320 25.408 27.740 -0.020 0.000 1.893 103 C HN 0.805 nan 8.230 nan 0.000 0.577 104 F N -0.204 119.704 119.950 -0.071 0.000 2.598 104 F HA 0.723 5.250 4.527 0.000 0.000 0.327 104 F C -0.273 175.493 175.800 -0.057 0.000 1.057 104 F CA -1.089 56.872 58.000 -0.065 0.000 0.957 104 F CB 0.301 39.254 39.000 -0.078 0.000 1.278 104 F HN -0.262 nan 8.300 nan 0.000 0.484 105 T N 3.075 117.703 114.554 0.124 0.000 2.729 105 T HA 0.374 4.724 4.350 0.000 0.000 0.296 105 T C -2.435 172.340 174.700 0.125 0.000 0.928 105 T CA -0.840 61.272 62.100 0.019 0.000 1.045 105 T CB 0.396 69.280 68.868 0.027 0.000 0.902 105 T HN 0.345 nan 8.240 nan 0.000 0.500 106 P HA 0.188 nan 4.420 nan 0.000 0.274 106 P C 0.015 177.334 177.300 0.032 0.000 1.231 106 P CA -0.655 62.489 63.100 0.072 0.000 0.790 106 P CB 0.540 32.200 31.700 -0.067 0.000 0.951 107 E N 2.625 122.837 120.200 0.019 0.000 2.414 107 E HA 0.080 4.430 4.350 0.000 0.000 0.263 107 E C -1.863 174.732 176.600 -0.008 0.000 1.000 107 E CA -1.446 54.913 56.400 -0.069 0.000 0.914 107 E CB -0.112 29.548 29.700 -0.068 0.000 0.948 107 E HN 0.278 nan 8.360 nan 0.000 0.444 108 P HA 0.026 nan 4.420 nan 0.000 0.273 108 P C -0.805 176.638 177.300 0.238 0.000 1.250 108 P CA -0.231 62.944 63.100 0.125 0.000 0.793 108 P CB 0.437 32.246 31.700 0.181 0.000 1.011 109 E N 0.107 120.401 120.200 0.156 0.000 2.415 109 E HA 0.409 4.759 4.350 0.000 0.000 0.262 109 E C 0.717 177.401 176.600 0.140 0.000 1.038 109 E CA 0.720 57.195 56.400 0.125 0.000 0.921 109 E CB -0.093 29.635 29.700 0.046 0.000 0.950 109 E HN 0.768 nan 8.360 nan 0.000 0.438 110 G N -0.097 108.741 108.800 0.063 0.000 2.459 110 G HA2 0.233 4.193 3.960 0.000 0.000 0.685 110 G HA3 0.233 4.193 3.960 0.000 0.000 0.685 110 G C -1.165 173.669 174.900 -0.110 0.000 1.303 110 G CA -0.486 44.543 45.100 -0.118 0.000 0.907 110 G HN 0.614 nan 8.290 nan 0.000 0.632 111 A N 0.657 123.351 122.820 -0.210 0.000 2.253 111 A HA 0.822 5.142 4.320 0.000 0.000 0.316 111 A C -0.183 177.274 177.584 -0.213 0.000 1.327 111 A CA -0.362 51.628 52.037 -0.078 0.000 0.917 111 A CB 0.020 19.006 19.000 -0.023 0.000 1.162 111 A HN 0.936 nan 8.150 nan 0.000 0.535 112 F N 1.812 121.773 119.950 0.018 0.000 2.380 112 F HA 0.288 4.815 4.527 -0.000 0.000 0.319 112 F C 1.409 177.203 175.800 -0.010 0.000 1.113 112 F CA -0.498 57.503 58.000 0.001 0.000 1.056 112 F CB 1.016 40.014 39.000 -0.004 0.000 1.289 112 F HN 0.730 nan 8.300 nan 0.000 0.515 113 N N 0.070 118.883 118.700 0.188 0.000 2.444 113 N HA 0.008 4.749 4.740 0.000 0.000 0.255 113 N C 0.976 176.538 175.510 0.087 0.000 1.255 113 N CA -0.126 52.989 53.050 0.108 0.000 0.933 113 N CB 1.085 39.624 38.487 0.086 0.000 1.143 113 N HN 0.894 nan 8.380 nan 0.000 0.453 114 C N 0.325 119.673 119.300 0.079 0.000 2.432 114 C HA 0.017 4.477 4.460 0.000 0.000 0.280 114 C C 2.668 177.690 174.990 0.053 0.000 1.353 114 C CA 0.212 59.279 59.018 0.082 0.000 1.766 114 C CB -1.449 26.357 27.740 0.110 0.000 1.924 114 C HN 0.915 nan 8.230 nan 0.000 0.509 115 R N 0.925 121.454 120.500 0.049 0.000 2.075 115 R HA -0.103 4.237 4.340 0.000 0.000 0.232 115 R C 2.566 178.884 176.300 0.031 0.000 1.126 115 R CA 1.673 57.799 56.100 0.043 0.000 0.963 115 R CB -0.380 29.949 30.300 0.048 0.000 0.858 115 R HN 0.672 nan 8.270 nan 0.000 0.435 116 Q N -0.134 119.683 119.800 0.028 0.000 2.050 116 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 116 Q C 2.268 178.224 176.000 -0.073 0.000 0.980 116 Q CA 1.935 57.734 55.803 -0.007 0.000 0.840 116 Q CB -0.106 28.654 28.738 0.038 0.000 0.898 116 Q HN 0.416 nan 8.270 nan 0.000 0.424 117 M N 0.335 119.857 119.600 -0.129 0.000 2.080 117 M HA -0.216 4.264 4.480 0.000 0.000 0.260 117 M C 2.248 178.456 176.300 -0.154 0.000 1.068 117 M CA 1.519 56.570 55.300 -0.416 0.000 1.109 117 M CB -0.416 31.706 32.600 -0.797 0.000 1.342 117 M HN 0.240 nan 8.290 nan 0.000 0.405 118 L N -0.611 120.635 121.223 0.038 0.000 2.046 118 L HA -0.214 4.126 4.340 0.000 0.000 0.208 118 L C 2.600 179.540 176.870 0.117 0.000 1.077 118 L CA 1.176 56.122 54.840 0.177 0.000 0.747 118 L CB -0.577 41.562 42.059 0.133 0.000 0.896 118 L HN 0.285 nan 8.230 nan 0.000 0.432 119 S N -0.148 115.582 115.700 0.050 0.000 2.368 119 S HA -0.140 4.330 4.470 0.000 0.000 0.225 119 S C 1.696 176.293 174.600 -0.004 0.000 1.030 119 S CA 1.249 59.465 58.200 0.027 0.000 0.999 119 S CB -0.387 62.820 63.200 0.010 0.000 0.844 119 S HN 0.445 nan 8.310 nan 0.000 0.459 120 N N 1.878 120.561 118.700 -0.029 0.000 2.120 120 N HA -0.092 4.648 4.740 0.000 0.000 0.188 120 N C 1.202 176.645 175.510 -0.111 0.000 1.024 120 N CA 1.259 54.273 53.050 -0.060 0.000 0.852 120 N CB -0.614 37.841 38.487 -0.054 0.000 1.003 120 N HN 0.343 nan 8.380 nan 0.000 0.424 121 D N 0.563 120.932 120.400 -0.052 0.000 2.117 121 D HA -0.108 4.532 4.640 0.000 0.000 0.197 121 D C 2.061 178.309 176.300 -0.088 0.000 0.987 121 D CA 0.375 54.288 54.000 -0.146 0.000 0.829 121 D CB -0.394 40.443 40.800 0.062 0.000 0.961 121 D HN 0.109 nan 8.370 nan 0.000 0.460 122 L N 1.169 122.406 121.223 0.024 0.000 1.989 122 L HA -0.214 4.126 4.340 0.000 0.000 0.211 122 L C 2.203 179.046 176.870 -0.044 0.000 1.071 122 L CA 1.809 56.668 54.840 0.031 0.000 0.749 122 L CB -0.779 41.318 42.059 0.063 0.000 0.890 122 L HN -0.011 nan 8.230 nan 0.000 0.431 123 Q N -0.771 118.989 119.800 -0.066 0.000 2.112 123 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 123 Q C 2.236 178.138 176.000 -0.163 0.000 0.987 123 Q CA 1.954 57.711 55.803 -0.077 0.000 0.858 123 Q CB -0.446 28.263 28.738 -0.049 0.000 0.905 123 Q HN 0.716 nan 8.270 nan 0.000 0.420 124 A N 1.193 123.787 122.820 -0.377 0.000 1.908 124 A HA -0.229 4.091 4.320 0.000 0.000 0.218 124 A C 1.932 179.243 177.584 -0.456 0.000 1.181 124 A CA 1.494 53.032 52.037 -0.832 0.000 0.627 124 A CB -0.378 17.661 19.000 -1.601 0.000 0.818 124 A HN 0.253 nan 8.150 nan 0.000 0.445 125 E N -0.088 119.959 120.200 -0.254 0.000 2.106 125 E HA -0.205 4.145 4.350 0.000 0.000 0.192 125 E C 2.188 178.751 176.600 -0.062 0.000 0.984 125 E CA 1.332 57.677 56.400 -0.092 0.000 0.806 125 E CB -0.397 29.314 29.700 0.019 0.000 0.750 125 E HN 0.797 nan 8.360 nan 0.000 0.458 126 Q N 0.493 120.260 119.800 -0.055 0.000 2.050 126 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 126 Q C 2.251 178.232 176.000 -0.031 0.000 0.980 126 Q CA 1.494 57.281 55.803 -0.026 0.000 0.840 126 Q CB -0.233 28.498 28.738 -0.012 0.000 0.898 126 Q HN 0.235 nan 8.270 nan 0.000 0.424 127 A N 0.898 123.697 122.820 -0.035 0.000 1.908 127 A HA -0.198 4.122 4.320 0.000 0.000 0.218 127 A C 2.041 179.600 177.584 -0.041 0.000 1.181 127 A CA 1.331 53.363 52.037 -0.008 0.000 0.627 127 A CB -0.676 18.363 19.000 0.066 0.000 0.818 127 A HN 0.323 nan 8.150 nan 0.000 0.445 128 I N -0.651 119.869 120.570 -0.084 0.000 2.252 128 I HA -0.222 3.948 4.170 0.000 0.000 0.245 128 I C 2.275 178.312 176.117 -0.133 0.000 1.102 128 I CA 1.072 62.270 61.300 -0.170 0.000 1.385 128 I CB -0.290 37.518 38.000 -0.319 0.000 1.064 128 I HN 0.290 nan 8.210 nan 0.000 0.414 129 I N 0.843 121.369 120.570 -0.073 0.000 2.194 129 I HA -0.278 3.892 4.170 0.000 0.000 0.246 129 I C 2.625 178.710 176.117 -0.054 0.000 1.093 129 I CA 1.804 63.078 61.300 -0.043 0.000 1.355 129 I CB -0.744 37.250 38.000 -0.009 0.000 1.046 129 I HN 0.285 nan 8.210 nan 0.000 0.413 130 G N 0.072 108.842 108.800 -0.051 0.000 2.421 130 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 130 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 130 G C 1.670 176.525 174.900 -0.074 0.000 1.171 130 G CA 0.982 46.054 45.100 -0.047 0.000 0.775 130 G HN 0.270 nan 8.290 nan 0.000 0.543 131 V N 0.937 120.791 119.914 -0.100 0.000 2.358 131 V HA -0.108 4.012 4.120 0.000 0.000 0.246 131 V C 2.909 178.878 176.094 -0.207 0.000 1.047 131 V CA 1.360 63.578 62.300 -0.136 0.000 1.035 131 V CB -0.518 31.219 31.823 -0.143 0.000 0.658 131 V HN 0.322 nan 8.190 nan 0.000 0.452 132 L N -0.449 120.638 121.223 -0.226 0.000 2.012 132 L HA -0.227 4.114 4.340 0.000 0.000 0.210 132 L C 2.845 179.584 176.870 -0.219 0.000 1.073 132 L CA 1.870 56.528 54.840 -0.302 0.000 0.748 132 L CB -0.585 41.374 42.059 -0.166 0.000 0.891 132 L HN 0.251 nan 8.230 nan 0.000 0.431 133 R N -0.645 119.787 120.500 -0.114 0.000 2.073 133 R HA -0.220 4.120 4.340 0.000 0.000 0.234 133 R C 2.302 178.567 176.300 -0.058 0.000 1.134 133 R CA 1.647 57.712 56.100 -0.059 0.000 0.952 133 R CB -0.477 29.803 30.300 -0.032 0.000 0.850 133 R HN 0.445 nan 8.270 nan 0.000 0.433 134 Q N 0.574 120.330 119.800 -0.073 0.000 2.030 134 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 134 Q C 2.022 177.986 176.000 -0.060 0.000 0.986 134 Q CA 1.551 57.320 55.803 -0.057 0.000 0.843 134 Q CB 0.119 28.822 28.738 -0.060 0.000 0.904 134 Q HN 0.303 nan 8.270 nan 0.000 0.420 135 Q N -0.366 119.351 119.800 -0.139 0.000 2.167 135 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 135 Q C 1.944 177.968 176.000 0.040 0.000 0.970 135 Q CA 1.269 56.997 55.803 -0.126 0.000 0.855 135 Q CB -0.346 28.155 28.738 -0.394 0.000 0.911 135 Q HN 0.485 nan 8.270 nan 0.000 0.438 136 A N 0.579 123.406 122.820 0.012 0.000 1.877 136 A HA -0.153 4.167 4.320 0.000 0.000 0.216 136 A C 2.356 180.013 177.584 0.122 0.000 1.186 136 A CA 2.004 54.161 52.037 0.201 0.000 0.620 136 A CB -0.897 18.186 19.000 0.138 0.000 0.822 136 A HN 0.376 nan 8.150 nan 0.000 0.443 137 T N -0.340 114.249 114.554 0.058 0.000 2.720 137 T HA -0.224 4.126 4.350 0.000 0.000 0.268 137 T C 2.077 176.807 174.700 0.050 0.000 1.037 137 T CA 1.723 63.850 62.100 0.045 0.000 1.144 137 T CB -0.281 68.601 68.868 0.022 0.000 0.864 137 T HN 0.667 nan 8.240 nan 0.000 0.444 138 Q N 0.641 120.472 119.800 0.052 0.000 2.050 138 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 138 Q C 2.509 178.550 176.000 0.069 0.000 0.980 138 Q CA 1.520 57.355 55.803 0.053 0.000 0.840 138 Q CB -0.324 28.443 28.738 0.048 0.000 0.898 138 Q HN 0.540 nan 8.270 nan 0.000 0.424 139 A N 0.884 123.769 122.820 0.109 0.000 1.877 139 A HA -0.235 4.085 4.320 0.000 0.000 0.216 139 A C 1.907 179.530 177.584 0.066 0.000 1.186 139 A CA 1.632 53.728 52.037 0.099 0.000 0.620 139 A CB -0.691 18.391 19.000 0.137 0.000 0.822 139 A HN 0.528 nan 8.150 nan 0.000 0.443 140 E N -0.476 119.767 120.200 0.072 0.000 2.033 140 E HA -0.214 4.136 4.350 0.000 0.000 0.199 140 E C 2.391 179.014 176.600 0.038 0.000 1.011 140 E CA 1.601 58.032 56.400 0.053 0.000 0.815 140 E CB -0.279 29.453 29.700 0.055 0.000 0.755 140 E HN 0.623 nan 8.360 nan 0.000 0.451 141 S N 0.424 116.146 115.700 0.037 0.000 2.383 141 S HA -0.134 4.336 4.470 0.000 0.000 0.229 141 S C 1.926 176.540 174.600 0.023 0.000 1.030 141 S CA 0.926 59.142 58.200 0.027 0.000 1.002 141 S CB -0.130 63.085 63.200 0.026 0.000 0.829 141 S HN 0.199 nan 8.310 nan 0.000 0.467 142 L N 0.274 121.513 121.223 0.027 0.000 2.558 142 L HA 0.279 4.620 4.340 0.000 0.000 0.225 142 L C 1.761 178.641 176.870 0.016 0.000 1.128 142 L CA 0.445 55.297 54.840 0.020 0.000 0.868 142 L CB -0.377 41.696 42.059 0.023 0.000 1.006 142 L HN 0.593 nan 8.230 nan 0.000 0.454 143 G N 0.194 109.005 108.800 0.018 0.000 2.132 143 G HA2 -0.267 3.693 3.960 0.000 0.000 0.234 143 G HA3 -0.267 3.693 3.960 0.000 0.000 0.234 143 G C 0.052 174.957 174.900 0.008 0.000 0.989 143 G CA 0.150 45.257 45.100 0.012 0.000 0.676 143 G HN 0.332 nan 8.290 nan 0.000 0.522 144 D N 0.414 120.821 120.400 0.013 0.000 2.563 144 D HA 0.316 4.956 4.640 0.000 0.000 0.222 144 D C 1.890 178.195 176.300 0.009 0.000 1.145 144 D CA -0.594 53.408 54.000 0.003 0.000 1.001 144 D CB -0.006 40.794 40.800 0.000 0.000 1.049 144 D HN 0.480 nan 8.370 nan 0.000 0.515 145 R N 1.524 122.029 120.500 0.007 0.000 2.091 145 R HA -0.156 4.184 4.340 0.000 0.000 0.238 145 R C 1.919 178.238 176.300 0.032 0.000 1.136 145 R CA 1.533 57.644 56.100 0.019 0.000 0.959 145 R CB -0.134 30.166 30.300 -0.001 0.000 0.856 145 R HN 0.346 nan 8.270 nan 0.000 0.437 146 A N 0.441 123.260 122.820 -0.001 0.000 1.930 146 A HA -0.113 4.207 4.320 0.000 0.000 0.217 146 A C 2.203 179.798 177.584 0.018 0.000 1.175 146 A CA 1.690 53.732 52.037 0.008 0.000 0.627 146 A CB -0.672 18.306 19.000 -0.037 0.000 0.815 146 A HN 0.242 nan 8.150 nan 0.000 0.443 147 T N 0.289 114.803 114.554 -0.067 0.000 2.708 147 T HA -0.039 4.311 4.350 0.000 0.000 0.266 147 T C 2.240 176.804 174.700 -0.226 0.000 1.037 147 T CA 1.616 63.577 62.100 -0.231 0.000 1.146 147 T CB -0.444 68.284 68.868 -0.233 0.000 0.865 147 T HN 0.589 nan 8.240 nan 0.000 0.435 148 A N 0.549 123.363 122.820 -0.010 0.000 1.883 148 A HA -0.137 4.183 4.320 0.000 0.000 0.217 148 A C 2.075 179.726 177.584 0.112 0.000 1.186 148 A CA 1.850 53.951 52.037 0.106 0.000 0.624 148 A CB -1.125 17.941 19.000 0.110 0.000 0.822 148 A HN 0.648 nan 8.150 nan 0.000 0.444 149 Y N -0.035 120.257 120.300 -0.014 0.000 2.097 149 Y HA -0.207 4.343 4.550 -0.000 0.000 0.282 149 Y C 2.057 177.947 175.900 -0.016 0.000 1.152 149 Y CA 2.027 60.121 58.100 -0.010 0.000 1.136 149 Y CB -0.365 38.081 38.460 -0.024 0.000 0.975 149 Y HN 0.250 nan 8.280 nan 0.000 0.498 150 L N -0.394 120.811 121.223 -0.028 0.000 2.012 150 L HA -0.249 4.091 4.340 0.000 0.000 0.210 150 L C 2.040 178.851 176.870 -0.099 0.000 1.073 150 L CA 1.893 56.652 54.840 -0.136 0.000 0.748 150 L CB -1.404 40.578 42.059 -0.129 0.000 0.891 150 L HN 0.307 nan 8.230 nan 0.000 0.431 151 Y N 0.332 120.601 120.300 -0.050 0.000 2.165 151 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 151 Y C 2.568 178.419 175.900 -0.082 0.000 1.155 151 Y CA 1.313 59.387 58.100 -0.044 0.000 1.164 151 Y CB -1.059 37.399 38.460 -0.004 0.000 0.978 151 Y HN 0.317 nan 8.280 nan 0.000 0.513 152 D N -0.389 120.043 120.400 0.055 0.000 2.117 152 D HA -0.203 4.437 4.640 0.000 0.000 0.197 152 D C 2.190 178.431 176.300 -0.098 0.000 0.987 152 D CA 1.337 55.322 54.000 -0.026 0.000 0.829 152 D CB -0.470 40.303 40.800 -0.046 0.000 0.961 152 D HN 0.440 nan 8.370 nan 0.000 0.460 153 Q N 0.175 119.845 119.800 -0.217 0.000 2.096 153 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 153 Q C 2.318 178.244 176.000 -0.123 0.000 0.982 153 Q CA 1.128 56.799 55.803 -0.220 0.000 0.850 153 Q CB -0.106 28.418 28.738 -0.357 0.000 0.901 153 Q HN 0.296 nan 8.270 nan 0.000 0.422 154 I N 0.317 120.814 120.570 -0.122 0.000 2.252 154 I HA -0.254 3.916 4.170 0.000 0.000 0.245 154 I C 2.313 178.334 176.117 -0.160 0.000 1.102 154 I CA 0.433 61.590 61.300 -0.238 0.000 1.385 154 I CB -0.207 37.635 38.000 -0.263 0.000 1.064 154 I HN 0.305 nan 8.210 nan 0.000 0.414 155 L N 0.638 121.832 121.223 -0.049 0.000 2.042 155 L HA -0.225 4.115 4.340 0.000 0.000 0.210 155 L C 2.285 179.152 176.870 -0.005 0.000 1.076 155 L CA 1.717 56.550 54.840 -0.011 0.000 0.749 155 L CB -0.555 41.506 42.059 0.004 0.000 0.893 155 L HN 0.154 nan 8.230 nan 0.000 0.432 156 L N -0.521 120.695 121.223 -0.013 0.000 2.012 156 L HA -0.205 4.135 4.340 0.000 0.000 0.210 156 L C 2.403 179.272 176.870 -0.001 0.000 1.073 156 L CA 1.812 56.657 54.840 0.009 0.000 0.748 156 L CB -0.774 41.286 42.059 0.002 0.000 0.891 156 L HN 0.176 nan 8.230 nan 0.000 0.431 157 K N -0.966 119.427 120.400 -0.011 0.000 2.097 157 K HA -0.041 4.279 4.320 0.000 0.000 0.205 157 K C 2.048 178.649 176.600 0.002 0.000 1.050 157 K CA 1.702 57.991 56.287 0.002 0.000 0.938 157 K CB -0.914 31.640 32.500 0.091 0.000 0.718 157 K HN 0.388 nan 8.250 nan 0.000 0.442 158 T N 1.560 116.130 114.554 0.026 0.000 2.737 158 T HA -0.095 4.255 4.350 0.000 0.000 0.265 158 T C 1.731 176.435 174.700 0.007 0.000 1.038 158 T CA 1.245 63.389 62.100 0.074 0.000 1.144 158 T CB -0.087 68.853 68.868 0.120 0.000 0.866 158 T HN 0.350 nan 8.240 nan 0.000 0.434 159 E N 0.761 120.954 120.200 -0.012 0.000 2.118 159 E HA -0.178 4.172 4.350 0.000 0.000 0.195 159 E C 2.292 178.712 176.600 -0.299 0.000 0.992 159 E CA 0.970 57.356 56.400 -0.024 0.000 0.804 159 E CB -0.082 29.669 29.700 0.084 0.000 0.741 159 E HN 0.555 nan 8.360 nan 0.000 0.458 160 E N 0.820 120.779 120.200 -0.402 0.000 2.072 160 E HA -0.186 4.164 4.350 0.000 0.000 0.191 160 E C 2.114 178.364 176.600 -0.584 0.000 0.985 160 E CA 0.737 56.639 56.400 -0.831 0.000 0.801 160 E CB 0.144 29.631 29.700 -0.356 0.000 0.750 160 E HN 0.133 nan 8.360 nan 0.000 0.452 161 R N 0.026 120.369 120.500 -0.262 0.000 2.081 161 R HA -0.126 4.214 4.340 0.000 0.000 0.235 161 R C 2.425 178.771 176.300 0.076 0.000 1.131 161 R CA 1.078 57.142 56.100 -0.062 0.000 0.960 161 R CB -0.332 29.970 30.300 0.004 0.000 0.856 161 R HN 0.140 nan 8.270 nan 0.000 0.436 162 A N 1.386 124.207 122.820 0.002 0.000 1.865 162 A HA -0.226 4.094 4.320 0.000 0.000 0.217 162 A C 2.125 179.749 177.584 0.068 0.000 1.191 162 A CA 1.721 53.794 52.037 0.061 0.000 0.623 162 A CB -0.964 18.064 19.000 0.047 0.000 0.826 162 A HN 0.632 nan 8.150 nan 0.000 0.444 163 Y N -2.465 117.868 120.300 0.056 0.000 2.439 163 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 163 Y C 2.116 177.785 175.900 -0.386 0.000 1.130 163 Y CA 1.219 59.224 58.100 -0.158 0.000 1.254 163 Y CB -0.713 37.657 38.460 -0.151 0.000 1.000 163 Y HN 0.360 nan 8.280 nan 0.000 0.554 164 H N 0.819 119.830 119.070 -0.098 0.000 2.357 164 H HA -0.059 4.497 4.556 0.000 0.000 0.301 164 H C 2.043 177.373 175.328 0.004 0.000 1.082 164 H CA 2.222 58.272 56.048 0.004 0.000 1.342 164 H CB -0.226 29.625 29.762 0.148 0.000 1.389 164 H HN 0.395 nan 8.280 nan 0.000 0.511 165 I N -0.378 120.359 120.570 0.278 0.000 2.179 165 I HA -0.206 3.964 4.170 0.000 0.000 0.242 165 I C 2.735 178.948 176.117 0.160 0.000 1.088 165 I CA 1.295 62.766 61.300 0.284 0.000 1.357 165 I CB -0.650 37.561 38.000 0.352 0.000 1.051 165 I HN 0.352 nan 8.210 nan 0.000 0.409 166 G N 0.112 108.945 108.800 0.055 0.000 2.476 166 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 166 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 166 G C 1.391 176.316 174.900 0.041 0.000 1.164 166 G CA 1.206 46.313 45.100 0.012 0.000 0.768 166 G HN 0.480 nan 8.290 nan 0.000 0.560 167 H N -1.248 117.840 119.070 0.030 0.000 2.353 167 H HA 0.001 4.557 4.556 0.000 0.000 0.300 167 H C 2.394 177.678 175.328 -0.073 0.000 1.090 167 H CA 0.925 56.930 56.048 -0.072 0.000 1.327 167 H CB -0.151 29.494 29.762 -0.194 0.000 1.383 167 H HN 0.305 nan 8.280 nan 0.000 0.508 168 F N 0.793 120.735 119.950 -0.012 0.000 2.154 168 F HA -0.191 4.336 4.527 0.000 0.000 0.301 168 F C 2.042 177.829 175.800 -0.022 0.000 1.087 168 F CA 1.254 59.206 58.000 -0.079 0.000 1.274 168 F CB -0.317 38.569 39.000 -0.190 0.000 1.009 168 F HN 0.091 nan 8.300 nan 0.000 0.485 169 L N -1.127 120.222 121.223 0.211 0.000 2.492 169 L HA 0.124 4.464 4.340 0.000 0.000 0.223 169 L C 1.324 178.254 176.870 0.099 0.000 1.132 169 L CA -0.124 54.797 54.840 0.134 0.000 0.850 169 L CB -0.832 41.291 42.059 0.108 0.000 0.966 169 L HN -0.016 nan 8.230 nan 0.000 0.454 170 A N 0.246 123.124 122.820 0.096 0.000 2.425 170 A HA -0.001 4.319 4.320 0.000 0.000 0.242 170 A C 0.422 178.035 177.584 0.049 0.000 1.077 170 A CA -0.141 51.936 52.037 0.068 0.000 0.781 170 A CB -0.027 19.012 19.000 0.066 0.000 1.020 170 A HN 0.242 nan 8.150 nan 0.000 0.494 171 N N 0.975 119.696 118.700 0.036 0.000 3.050 171 N HA 0.263 5.003 4.740 0.000 0.000 0.289 171 N C -1.245 174.274 175.510 0.016 0.000 1.209 171 N CA 0.189 53.256 53.050 0.027 0.000 1.154 171 N CB -0.235 38.266 38.487 0.024 0.000 1.444 171 N HN 0.636 nan 8.380 nan 0.000 0.529 172 D N -0.670 119.738 120.400 0.014 0.000 2.602 172 D HA 0.606 5.246 4.640 0.000 0.000 0.236 172 D C -1.628 174.675 176.300 0.005 0.000 1.209 172 D CA -0.359 53.641 54.000 0.000 0.000 0.831 172 D CB 1.700 42.489 40.800 -0.018 0.000 1.478 172 D HN 0.113 nan 8.370 nan 0.000 0.438 173 S N 1.444 117.145 115.700 0.001 0.000 2.586 173 S HA 0.253 4.724 4.470 0.000 0.000 0.277 173 S C 0.141 174.743 174.600 0.002 0.000 1.131 173 S CA -0.632 57.573 58.200 0.008 0.000 0.848 173 S CB 0.674 63.886 63.200 0.020 0.000 1.091 173 S HN 0.435 nan 8.310 nan 0.000 0.453 174 L N 1.507 122.732 121.223 0.004 0.000 2.291 174 L HA 0.113 4.453 4.340 0.000 0.000 0.214 174 L C 1.334 178.208 176.870 0.007 0.000 1.120 174 L CA 0.580 55.422 54.840 0.002 0.000 0.799 174 L CB -0.199 41.862 42.059 0.004 0.000 0.925 174 L HN 0.501 nan 8.230 nan 0.000 0.446 175 K N 0.854 121.261 120.400 0.012 0.000 2.307 175 K HA 0.145 4.465 4.320 0.000 0.000 0.285 175 K C -0.098 176.507 176.600 0.009 0.000 1.073 175 K CA -0.119 56.175 56.287 0.013 0.000 0.996 175 K CB 0.144 32.654 32.500 0.018 0.000 0.994 175 K HN 0.048 nan 8.250 nan 0.000 0.452 176 V N 0.000 119.918 119.914 0.007 0.000 2.409 176 V HA 0.000 4.120 4.120 0.000 0.000 0.244 176 V CA 0.000 62.303 62.300 0.005 0.000 1.235 176 V CB 0.000 31.824 31.823 0.002 0.000 1.184 176 V HN 0.000 nan 8.190 nan 0.000 0.556