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 3fe9_1_A DATA FIRST_RESID 3 DATA SEQUENCE DWVPPEVFDL VAEDKARcMS EHGTTQAQID DVDKGNLVNE PSITcYMYcL DATA SEQUENCE LEAFSLVDDE ANVDEDIMLG LLPDQLQERA QSVMGKcLPT SGSDNcNKIY DATA SEQUENCE NLAKcVQESA PDVWFVI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.259 176.300 -0.068 0.000 2.045 3 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 3 D CB 0.000 40.721 40.800 -0.133 0.000 0.688 4 W N 3.319 124.557 121.300 -0.104 0.000 2.678 4 W HA 0.191 4.829 4.660 -0.037 0.000 0.256 4 W C -0.465 175.965 176.519 -0.148 0.000 1.280 4 W CA -0.054 57.227 57.345 -0.106 0.000 1.345 4 W CB -0.514 28.890 29.460 -0.095 0.000 1.118 4 W HN 0.102 nan 8.180 nan 0.000 0.629 5 V N 5.391 124.741 119.914 -0.941 0.000 2.470 5 V HA 0.112 4.211 4.120 -0.035 0.000 0.276 5 V C -1.563 174.295 176.094 -0.394 0.000 1.040 5 V CA -1.292 60.378 62.300 -1.050 0.000 1.008 5 V CB 0.290 31.297 31.823 -1.361 0.000 0.990 5 V HN -0.188 nan 8.190 nan 0.000 0.477 6 P HA 0.346 nan 4.420 nan 0.000 0.282 6 P C -2.414 174.897 177.300 0.017 0.000 1.249 6 P CA -2.144 60.909 63.100 -0.078 0.000 0.806 6 P CB 0.727 32.398 31.700 -0.048 0.000 0.984 7 P HA -0.067 nan 4.420 nan 0.000 0.226 7 P C 0.977 178.411 177.300 0.223 0.000 1.153 7 P CA 1.077 64.296 63.100 0.198 0.000 0.777 7 P CB 0.150 31.886 31.700 0.060 0.000 0.794 8 E N -0.651 119.599 120.200 0.084 0.000 2.204 8 E HA -0.108 4.222 4.350 -0.035 0.000 0.194 8 E C 1.887 178.490 176.600 0.004 0.000 0.989 8 E CA 0.515 56.943 56.400 0.046 0.000 0.824 8 E CB -1.092 28.614 29.700 0.011 0.000 0.756 8 E HN 0.035 nan 8.360 nan 0.000 0.477 9 V N -0.167 119.687 119.914 -0.099 0.000 2.626 9 V HA -0.222 3.877 4.120 -0.035 0.000 0.252 9 V C 1.356 177.272 176.094 -0.297 0.000 1.067 9 V CA 1.422 63.556 62.300 -0.276 0.000 1.081 9 V CB -0.322 31.231 31.823 -0.451 0.000 0.686 9 V HN 0.205 nan 8.190 nan 0.000 0.468 10 F N 0.797 120.722 119.950 -0.042 0.000 2.113 10 F HA -0.101 4.406 4.527 -0.034 0.000 0.297 10 F C 2.262 178.059 175.800 -0.004 0.000 1.103 10 F CA 2.174 60.163 58.000 -0.019 0.000 1.248 10 F CB -0.645 38.344 39.000 -0.018 0.000 0.999 10 F HN 0.279 nan 8.300 nan 0.000 0.475 11 D N -0.214 120.282 120.400 0.159 0.000 2.183 11 D HA -0.106 4.514 4.640 -0.035 0.000 0.203 11 D C 2.069 178.412 176.300 0.072 0.000 0.969 11 D CA 0.651 54.712 54.000 0.101 0.000 0.842 11 D CB -0.030 40.819 40.800 0.080 0.000 0.957 11 D HN -0.042 nan 8.370 nan 0.000 0.484 12 L N 0.324 121.570 121.223 0.039 0.000 2.079 12 L HA -0.090 4.229 4.340 -0.035 0.000 0.210 12 L C 2.424 179.366 176.870 0.120 0.000 1.081 12 L CA 1.348 56.220 54.840 0.052 0.000 0.752 12 L CB -0.942 41.105 42.059 -0.019 0.000 0.896 12 L HN 0.228 nan 8.230 nan 0.000 0.433 13 V N -4.273 115.663 119.914 0.037 0.000 3.608 13 V HA 0.259 4.359 4.120 -0.035 0.000 0.269 13 V C 2.291 178.472 176.094 0.145 0.000 1.245 13 V CA 0.671 63.041 62.300 0.116 0.000 1.138 13 V CB -0.802 30.961 31.823 -0.101 0.000 0.841 13 V HN 0.210 nan 8.190 nan 0.000 0.451 14 A N 0.989 123.877 122.820 0.114 0.000 1.908 14 A HA -0.254 4.046 4.320 -0.035 0.000 0.218 14 A C 2.260 179.903 177.584 0.098 0.000 1.181 14 A CA 2.245 54.346 52.037 0.105 0.000 0.627 14 A CB -0.573 18.482 19.000 0.091 0.000 0.818 14 A HN 0.699 nan 8.150 nan 0.000 0.445 15 E N -0.419 119.835 120.200 0.090 0.000 2.047 15 E HA -0.202 4.127 4.350 -0.035 0.000 0.191 15 E C 1.349 177.986 176.600 0.061 0.000 0.987 15 E CA 1.231 57.669 56.400 0.063 0.000 0.799 15 E CB -0.139 29.587 29.700 0.042 0.000 0.752 15 E HN 0.585 nan 8.360 nan 0.000 0.449 16 D N 0.440 120.884 120.400 0.074 0.000 2.144 16 D HA -0.171 4.448 4.640 -0.035 0.000 0.200 16 D C 1.897 178.253 176.300 0.094 0.000 0.978 16 D CA 0.875 54.905 54.000 0.050 0.000 0.833 16 D CB -0.108 40.705 40.800 0.022 0.000 0.961 16 D HN 0.198 nan 8.370 nan 0.000 0.470 17 K N 1.267 121.751 120.400 0.140 0.000 2.032 17 K HA -0.159 4.140 4.320 -0.035 0.000 0.209 17 K C 2.091 178.819 176.600 0.214 0.000 1.048 17 K CA 1.510 57.928 56.287 0.217 0.000 0.927 17 K CB -0.060 32.563 32.500 0.205 0.000 0.712 17 K HN -0.026 nan 8.250 nan 0.000 0.441 18 A N 1.678 124.576 122.820 0.131 0.000 1.902 18 A HA -0.185 4.114 4.320 -0.035 0.000 0.217 18 A C 2.220 179.857 177.584 0.088 0.000 1.181 18 A CA 1.650 53.744 52.037 0.096 0.000 0.623 18 A CB -0.632 18.406 19.000 0.063 0.000 0.818 18 A HN 0.491 nan 8.150 nan 0.000 0.443 19 R N -0.646 119.899 120.500 0.074 0.000 2.066 19 R HA -0.149 4.171 4.340 -0.035 0.000 0.232 19 R C 2.144 178.484 176.300 0.067 0.000 1.131 19 R CA 2.004 58.131 56.100 0.045 0.000 0.955 19 R CB -0.742 29.570 30.300 0.020 0.000 0.851 19 R HN 0.530 nan 8.270 nan 0.000 0.432 20 c N 0.697 119.377 118.600 0.134 0.000 2.429 20 c HA -0.048 4.501 4.570 -0.035 0.000 0.277 20 c C 2.705 177.013 174.090 0.363 0.000 1.262 20 c CA 0.775 57.252 56.329 0.246 0.000 1.733 20 c CB -0.782 41.834 42.510 0.177 0.000 2.010 20 c HN 0.579 nan 8.230 nan 0.000 0.483 21 M N 1.553 121.350 119.600 0.329 0.000 2.117 21 M HA -0.139 4.320 4.480 -0.035 0.000 0.262 21 M C 2.489 178.848 176.300 0.099 0.000 1.065 21 M CA 2.211 57.626 55.300 0.192 0.000 1.114 21 M CB -0.619 32.022 32.600 0.068 0.000 1.361 21 M HN 0.618 nan 8.290 nan 0.000 0.408 22 S N 0.277 116.011 115.700 0.057 0.000 2.368 22 S HA -0.150 4.299 4.470 -0.035 0.000 0.224 22 S C 1.649 176.221 174.600 -0.046 0.000 1.029 22 S CA 1.322 59.526 58.200 0.007 0.000 0.988 22 S CB -0.630 62.571 63.200 0.002 0.000 0.838 22 S HN 0.505 nan 8.310 nan 0.000 0.462 23 E N 0.421 120.546 120.200 -0.125 0.000 2.110 23 E HA -0.143 4.186 4.350 -0.035 0.000 0.193 23 E C 1.605 177.951 176.600 -0.423 0.000 0.988 23 E CA 1.363 57.556 56.400 -0.345 0.000 0.804 23 E CB -0.137 29.202 29.700 -0.601 0.000 0.745 23 E HN 0.700 nan 8.360 nan 0.000 0.458 24 H N -1.810 117.309 119.070 0.082 0.000 2.755 24 H HA 0.217 4.744 4.556 -0.049 0.000 0.273 24 H C 1.118 176.481 175.328 0.059 0.000 1.055 24 H CA 0.732 56.830 56.048 0.083 0.000 1.191 24 H CB 1.457 31.297 29.762 0.130 0.000 1.536 24 H HN 0.283 nan 8.280 nan 0.000 0.529 25 G N 2.041 110.904 108.800 0.104 0.000 2.147 25 G HA2 -0.283 3.656 3.960 -0.035 0.000 0.244 25 G HA3 -0.283 3.656 3.960 -0.035 0.000 0.244 25 G C 0.193 175.126 174.900 0.055 0.000 1.005 25 G CA 0.533 45.670 45.100 0.063 0.000 0.713 25 G HN 0.343 nan 8.290 nan 0.000 0.515 26 T N 1.475 116.067 114.554 0.063 0.000 2.884 26 T HA 0.520 4.850 4.350 -0.035 0.000 0.298 26 T C 0.916 175.580 174.700 -0.061 0.000 0.998 26 T CA 0.575 62.667 62.100 -0.013 0.000 1.124 26 T CB 1.501 70.312 68.868 -0.095 0.000 0.931 26 T HN 0.965 nan 8.240 nan 0.000 0.531 27 T N 0.491 115.004 114.554 -0.069 0.000 2.928 27 T HA 0.304 4.633 4.350 -0.035 0.000 0.284 27 T C 1.185 175.824 174.700 -0.102 0.000 1.008 27 T CA -0.848 61.214 62.100 -0.064 0.000 1.057 27 T CB 1.569 70.417 68.868 -0.033 0.000 1.018 27 T HN 0.399 nan 8.240 nan 0.000 0.493 28 Q N 1.587 121.341 119.800 -0.077 0.000 2.170 28 Q HA 0.021 4.340 4.340 -0.035 0.000 0.203 28 Q C 2.275 178.244 176.000 -0.052 0.000 0.976 28 Q CA 2.155 57.912 55.803 -0.075 0.000 0.858 28 Q CB -1.001 27.712 28.738 -0.042 0.000 0.907 28 Q HN 0.938 nan 8.270 nan 0.000 0.433 29 A N 0.030 122.831 122.820 -0.033 0.000 1.933 29 A HA -0.249 4.050 4.320 -0.035 0.000 0.218 29 A C 1.995 179.573 177.584 -0.010 0.000 1.175 29 A CA 1.640 53.669 52.037 -0.014 0.000 0.628 29 A CB -0.524 18.472 19.000 -0.006 0.000 0.814 29 A HN 0.561 nan 8.150 nan 0.000 0.444 30 Q N -0.650 119.134 119.800 -0.027 0.000 2.124 30 Q HA -0.088 4.231 4.340 -0.035 0.000 0.202 30 Q C 1.998 177.990 176.000 -0.013 0.000 0.977 30 Q CA 1.480 57.274 55.803 -0.014 0.000 0.850 30 Q CB -0.286 28.436 28.738 -0.028 0.000 0.901 30 Q HN 0.756 nan 8.270 nan 0.000 0.429 31 I N 0.945 121.473 120.570 -0.071 0.000 2.252 31 I HA -0.250 3.899 4.170 -0.035 0.000 0.245 31 I C 1.510 177.631 176.117 0.007 0.000 1.102 31 I CA 0.878 62.139 61.300 -0.066 0.000 1.385 31 I CB -0.221 37.677 38.000 -0.169 0.000 1.064 31 I HN 0.130 nan 8.210 nan 0.000 0.414 32 D N 0.790 121.194 120.400 0.008 0.000 2.144 32 D HA -0.198 4.421 4.640 -0.035 0.000 0.199 32 D C 1.794 178.134 176.300 0.068 0.000 0.984 32 D CA 1.250 55.272 54.000 0.037 0.000 0.834 32 D CB -0.351 40.464 40.800 0.026 0.000 0.955 32 D HN 0.353 nan 8.370 nan 0.000 0.465 33 D N 0.165 120.603 120.400 0.063 0.000 2.117 33 D HA -0.103 4.516 4.640 -0.035 0.000 0.198 33 D C 2.103 178.482 176.300 0.131 0.000 0.982 33 D CA 0.484 54.533 54.000 0.083 0.000 0.828 33 D CB 0.212 41.050 40.800 0.064 0.000 0.967 33 D HN 0.008 nan 8.370 nan 0.000 0.464 34 V N 1.176 121.183 119.914 0.156 0.000 2.548 34 V HA -0.200 3.899 4.120 -0.035 0.000 0.249 34 V C 1.824 178.163 176.094 0.409 0.000 1.055 34 V CA 2.012 64.473 62.300 0.268 0.000 1.065 34 V CB -0.124 31.868 31.823 0.282 0.000 0.681 34 V HN 0.010 nan 8.190 nan 0.000 0.462 35 D N -0.007 120.536 120.400 0.239 0.000 2.218 35 D HA -0.175 4.445 4.640 -0.035 0.000 0.204 35 D C 2.030 178.512 176.300 0.303 0.000 0.976 35 D CA 1.357 55.478 54.000 0.201 0.000 0.853 35 D CB -0.112 40.743 40.800 0.091 0.000 0.939 35 D HN 0.497 nan 8.370 nan 0.000 0.481 36 K N -1.369 119.176 120.400 0.241 0.000 2.444 36 K HA 0.279 4.578 4.320 -0.035 0.000 0.193 36 K C 1.067 177.785 176.600 0.195 0.000 1.024 36 K CA 0.515 56.920 56.287 0.198 0.000 1.077 36 K CB 0.746 33.320 32.500 0.123 0.000 0.833 36 K HN 0.183 nan 8.250 nan 0.000 0.517 37 G N 1.607 110.551 108.800 0.240 0.000 2.148 37 G HA2 -0.170 3.770 3.960 -0.035 0.000 0.203 37 G HA3 -0.170 3.770 3.960 -0.035 0.000 0.203 37 G C -0.699 174.211 174.900 0.017 0.000 0.993 37 G CA -0.657 44.486 45.100 0.071 0.000 0.661 37 G HN 0.218 nan 8.290 nan 0.000 0.518 38 N N 0.653 119.402 118.700 0.082 0.000 2.444 38 N HA 0.638 5.357 4.740 -0.035 0.000 0.262 38 N C -0.337 175.230 175.510 0.094 0.000 0.974 38 N CA -0.064 53.024 53.050 0.063 0.000 0.933 38 N CB 1.732 40.258 38.487 0.065 0.000 1.137 38 N HN 0.596 nan 8.380 nan 0.000 0.498 39 L N -0.330 120.948 121.223 0.091 0.000 2.431 39 L HA 0.822 5.141 4.340 -0.035 0.000 0.266 39 L C -0.181 176.838 176.870 0.249 0.000 0.978 39 L CA -1.283 53.657 54.840 0.168 0.000 0.822 39 L CB 1.222 43.388 42.059 0.179 0.000 1.310 39 L HN 0.199 nan 8.230 nan 0.000 0.409 40 V N -0.834 119.210 119.914 0.217 0.000 3.074 40 V HA 0.663 4.762 4.120 -0.035 0.000 0.314 40 V C -0.178 175.858 176.094 -0.096 0.000 1.117 40 V CA -0.624 61.743 62.300 0.112 0.000 1.014 40 V CB 2.026 33.863 31.823 0.023 0.000 1.057 40 V HN 0.849 nan 8.190 nan 0.000 0.438 41 N N 1.935 120.337 118.700 -0.496 0.000 3.259 41 N HA 0.146 4.865 4.740 -0.035 0.000 0.308 41 N C -0.337 174.989 175.510 -0.306 0.000 1.334 41 N CA 0.038 52.615 53.050 -0.788 0.000 1.202 41 N CB -0.433 37.468 38.487 -0.976 0.000 1.485 41 N HN 0.732 nan 8.380 nan 0.000 0.549 42 E N 0.708 120.819 120.200 -0.148 0.000 2.134 42 E HA 0.213 4.543 4.350 -0.035 0.000 0.278 42 E C -1.685 174.900 176.600 -0.026 0.000 0.959 42 E CA -2.060 54.302 56.400 -0.064 0.000 0.783 42 E CB 1.613 31.301 29.700 -0.020 0.000 1.095 42 E HN 0.259 nan 8.360 nan 0.000 0.399 43 P HA -0.189 nan 4.420 nan 0.000 0.217 43 P C 1.339 178.659 177.300 0.033 0.000 1.148 43 P CA 1.346 64.445 63.100 -0.003 0.000 0.828 43 P CB 0.246 31.947 31.700 0.001 0.000 0.783 44 S N -1.362 114.371 115.700 0.055 0.000 2.419 44 S HA -0.163 4.287 4.470 -0.035 0.000 0.233 44 S C 1.861 176.526 174.600 0.108 0.000 1.016 44 S CA 1.143 59.401 58.200 0.096 0.000 0.974 44 S CB -1.216 62.026 63.200 0.070 0.000 0.786 44 S HN 0.059 nan 8.310 nan 0.000 0.492 45 I N 2.501 123.125 120.570 0.089 0.000 2.927 45 I HA 0.016 4.165 4.170 -0.035 0.000 0.268 45 I C 2.429 178.656 176.117 0.183 0.000 1.153 45 I CA 1.393 62.771 61.300 0.130 0.000 1.459 45 I CB -0.586 37.473 38.000 0.099 0.000 1.149 45 I HN 0.477 nan 8.210 nan 0.000 0.443 46 T N -2.051 112.580 114.554 0.129 0.000 2.821 46 T HA -0.165 4.164 4.350 -0.035 0.000 0.267 46 T C 2.054 176.804 174.700 0.082 0.000 1.046 46 T CA 1.544 63.728 62.100 0.139 0.000 1.139 46 T CB -1.512 67.428 68.868 0.121 0.000 0.871 46 T HN 0.375 nan 8.240 nan 0.000 0.454 47 c N 0.451 119.037 118.600 -0.022 0.000 2.435 47 c HA 0.113 4.663 4.570 -0.035 0.000 0.279 47 c C 2.344 176.275 174.090 -0.264 0.000 1.321 47 c CA 0.086 56.275 56.329 -0.233 0.000 1.752 47 c CB -1.696 40.488 42.510 -0.542 0.000 1.959 47 c HN 0.661 nan 8.230 nan 0.000 0.500 48 Y N 1.659 121.870 120.300 -0.148 0.000 2.128 48 Y HA -0.247 4.281 4.550 -0.036 0.000 0.284 48 Y C 2.404 178.318 175.900 0.023 0.000 1.154 48 Y CA 1.815 59.922 58.100 0.012 0.000 1.149 48 Y CB -0.490 38.008 38.460 0.063 0.000 0.976 48 Y HN 0.246 nan 8.280 nan 0.000 0.505 49 M N -1.483 118.131 119.600 0.023 0.000 2.086 49 M HA -0.229 4.230 4.480 -0.035 0.000 0.261 49 M C 2.126 178.377 176.300 -0.080 0.000 1.067 49 M CA 2.124 57.392 55.300 -0.053 0.000 1.116 49 M CB -0.785 31.887 32.600 0.120 0.000 1.348 49 M HN 0.451 nan 8.290 nan 0.000 0.407 50 Y N 0.342 120.588 120.300 -0.090 0.000 2.128 50 Y HA -0.332 4.230 4.550 0.020 0.000 0.284 50 Y C 2.705 178.548 175.900 -0.095 0.000 1.154 50 Y CA 1.832 59.886 58.100 -0.075 0.000 1.149 50 Y CB -0.767 37.652 38.460 -0.067 0.000 0.976 50 Y HN 0.362 nan 8.280 nan 0.000 0.505 51 c N -0.174 118.330 118.600 -0.160 0.000 2.413 51 c HA -0.191 4.358 4.570 -0.035 0.000 0.276 51 c C 2.697 176.634 174.090 -0.255 0.000 1.236 51 c CA 1.511 57.745 56.329 -0.159 0.000 1.735 51 c CB -1.681 40.858 42.510 0.048 0.000 2.031 51 c HN 0.696 nan 8.230 nan 0.000 0.474 52 L N 0.423 121.453 121.223 -0.322 0.000 2.109 52 L HA 0.083 4.402 4.340 -0.035 0.000 0.207 52 L C 2.338 179.156 176.870 -0.087 0.000 1.086 52 L CA 1.641 56.349 54.840 -0.221 0.000 0.760 52 L CB -0.782 41.048 42.059 -0.382 0.000 0.910 52 L HN 0.360 nan 8.230 nan 0.000 0.437 53 L N -0.724 120.389 121.223 -0.182 0.000 2.042 53 L HA -0.204 4.115 4.340 -0.035 0.000 0.210 53 L C 2.604 179.371 176.870 -0.171 0.000 1.076 53 L CA 1.474 56.234 54.840 -0.133 0.000 0.749 53 L CB -0.687 41.280 42.059 -0.155 0.000 0.893 53 L HN 0.342 nan 8.230 nan 0.000 0.432 54 E N 0.716 120.695 120.200 -0.369 0.000 2.106 54 E HA -0.208 4.121 4.350 -0.035 0.000 0.192 54 E C 2.133 178.589 176.600 -0.239 0.000 0.984 54 E CA 1.316 57.497 56.400 -0.366 0.000 0.806 54 E CB 0.090 29.451 29.700 -0.564 0.000 0.750 54 E HN 0.423 nan 8.360 nan 0.000 0.458 55 A N -0.261 122.405 122.820 -0.256 0.000 2.019 55 A HA -0.115 4.184 4.320 -0.035 0.000 0.219 55 A C 1.395 178.574 177.584 -0.676 0.000 1.164 55 A CA 0.949 52.732 52.037 -0.424 0.000 0.644 55 A CB -0.479 18.254 19.000 -0.445 0.000 0.805 55 A HN 0.240 nan 8.150 nan 0.000 0.449 56 F N -0.594 119.289 119.950 -0.111 0.000 2.708 56 F HA 0.266 4.772 4.527 -0.035 0.000 0.300 56 F C 1.092 176.850 175.800 -0.070 0.000 1.118 56 F CA 0.333 58.284 58.000 -0.082 0.000 1.307 56 F CB 0.047 38.998 39.000 -0.081 0.000 0.986 56 F HN 0.084 nan 8.300 nan 0.000 0.522 57 S N 0.193 115.884 115.700 -0.015 0.000 3.561 57 S HA -0.221 4.228 4.470 -0.035 0.000 0.318 57 S C 1.202 175.805 174.600 0.004 0.000 1.181 57 S CA 0.597 58.787 58.200 -0.017 0.000 0.916 57 S CB -1.857 61.339 63.200 -0.006 0.000 0.966 57 S HN 0.462 nan 8.310 nan 0.000 0.550 58 L N -0.113 121.112 121.223 0.004 0.000 2.446 58 L HA 0.183 4.502 4.340 -0.035 0.000 0.219 58 L C 0.917 177.784 176.870 -0.005 0.000 1.116 58 L CA 0.786 55.630 54.840 0.007 0.000 0.844 58 L CB 0.233 42.300 42.059 0.013 0.000 0.970 58 L HN 0.490 nan 8.230 nan 0.000 0.457 59 V N -4.402 115.490 119.914 -0.036 0.000 3.078 59 V HA 0.556 4.656 4.120 -0.035 0.000 0.311 59 V C -1.036 175.059 176.094 0.003 0.000 1.138 59 V CA -1.141 61.157 62.300 -0.004 0.000 1.007 59 V CB 1.936 33.766 31.823 0.011 0.000 1.045 59 V HN 0.079 nan 8.190 nan 0.000 0.432 60 D N 0.942 121.381 120.400 0.065 0.000 2.539 60 D HA 0.232 4.851 4.640 -0.035 0.000 0.280 60 D C 0.798 177.194 176.300 0.160 0.000 1.208 60 D CA 0.296 54.342 54.000 0.076 0.000 1.088 60 D CB 0.237 41.070 40.800 0.054 0.000 1.149 60 D HN 0.693 nan 8.370 nan 0.000 0.596 61 D N -1.366 119.107 120.400 0.121 0.000 2.371 61 D HA -0.147 4.472 4.640 -0.035 0.000 0.221 61 D C 0.274 176.629 176.300 0.092 0.000 0.986 61 D CA 0.710 54.790 54.000 0.134 0.000 0.899 61 D CB -0.174 40.670 40.800 0.074 0.000 0.902 61 D HN 0.605 nan 8.370 nan 0.000 0.530 62 E N -0.586 119.665 120.200 0.086 0.000 2.758 62 E HA 0.404 4.733 4.350 -0.035 0.000 0.215 62 E C 0.163 176.799 176.600 0.061 0.000 0.985 62 E CA 0.078 56.500 56.400 0.036 0.000 1.102 62 E CB 0.846 30.559 29.700 0.022 0.000 1.042 62 E HN 0.280 nan 8.360 nan 0.000 0.480 63 A N 1.666 124.588 122.820 0.170 0.000 2.872 63 A HA -0.188 4.111 4.320 -0.035 0.000 0.273 63 A C -0.212 177.448 177.584 0.126 0.000 1.442 63 A CA 0.453 52.624 52.037 0.224 0.000 0.801 63 A CB -2.070 17.023 19.000 0.156 0.000 1.031 63 A HN 0.345 nan 8.150 nan 0.000 0.582 64 N N -0.016 118.740 118.700 0.094 0.000 2.470 64 N HA 0.357 5.077 4.740 -0.035 0.000 0.268 64 N C 0.083 175.629 175.510 0.059 0.000 1.136 64 N CA 0.101 53.189 53.050 0.063 0.000 0.961 64 N CB 1.318 39.832 38.487 0.045 0.000 1.067 64 N HN 0.238 nan 8.380 nan 0.000 0.468 65 V N 1.833 121.776 119.914 0.049 0.000 2.530 65 V HA -0.019 4.081 4.120 -0.035 0.000 0.282 65 V C 0.696 176.807 176.094 0.028 0.000 1.048 65 V CA -0.368 61.955 62.300 0.039 0.000 0.997 65 V CB 1.094 32.940 31.823 0.039 0.000 0.987 65 V HN 0.540 nan 8.190 nan 0.000 0.477 66 D N 3.975 124.389 120.400 0.023 0.000 2.422 66 D HA 0.123 4.742 4.640 -0.035 0.000 0.227 66 D C 1.088 177.398 176.300 0.016 0.000 1.190 66 D CA -0.032 53.979 54.000 0.018 0.000 0.905 66 D CB 0.897 41.706 40.800 0.016 0.000 1.034 66 D HN 0.656 nan 8.370 nan 0.000 0.507 67 E N 1.793 122.001 120.200 0.013 0.000 2.106 67 E HA -0.156 4.173 4.350 -0.035 0.000 0.192 67 E C 0.865 177.469 176.600 0.006 0.000 0.984 67 E CA 0.790 57.196 56.400 0.010 0.000 0.806 67 E CB 0.357 30.061 29.700 0.007 0.000 0.750 67 E HN 0.453 nan 8.360 nan 0.000 0.458 68 D N 0.593 120.997 120.400 0.007 0.000 2.117 68 D HA -0.112 4.507 4.640 -0.035 0.000 0.198 68 D C 1.901 178.205 176.300 0.008 0.000 0.982 68 D CA 0.685 54.688 54.000 0.005 0.000 0.828 68 D CB -0.013 40.790 40.800 0.005 0.000 0.967 68 D HN 0.098 nan 8.370 nan 0.000 0.464 69 I N 0.615 121.193 120.570 0.012 0.000 2.252 69 I HA -0.202 3.947 4.170 -0.035 0.000 0.245 69 I C 2.334 178.461 176.117 0.017 0.000 1.102 69 I CA 0.742 62.053 61.300 0.018 0.000 1.385 69 I CB -0.723 37.291 38.000 0.023 0.000 1.064 69 I HN 0.055 nan 8.210 nan 0.000 0.414 70 M N 0.926 120.534 119.600 0.014 0.000 2.067 70 M HA -0.179 4.280 4.480 -0.035 0.000 0.260 70 M C 2.184 178.484 176.300 0.000 0.000 1.069 70 M CA 1.893 57.200 55.300 0.012 0.000 1.117 70 M CB -0.558 32.049 32.600 0.012 0.000 1.334 70 M HN 0.082 nan 8.290 nan 0.000 0.407 71 L N -0.738 120.482 121.223 -0.006 0.000 2.127 71 L HA -0.133 4.187 4.340 -0.035 0.000 0.211 71 L C 2.419 179.282 176.870 -0.012 0.000 1.089 71 L CA 1.222 56.051 54.840 -0.018 0.000 0.757 71 L CB -1.479 40.570 42.059 -0.016 0.000 0.899 71 L HN 0.581 nan 8.230 nan 0.000 0.434 72 G N -0.288 108.512 108.800 0.000 0.000 2.471 72 G HA2 -0.153 3.786 3.960 -0.035 0.000 0.219 72 G HA3 -0.153 3.786 3.960 -0.035 0.000 0.219 72 G C 1.578 176.485 174.900 0.012 0.000 1.125 72 G CA 0.335 45.438 45.100 0.006 0.000 0.775 72 G HN 0.273 nan 8.290 nan 0.000 0.548 73 L N -0.346 120.886 121.223 0.016 0.000 2.375 73 L HA 0.324 4.644 4.340 -0.035 0.000 0.215 73 L C 0.925 177.827 176.870 0.053 0.000 1.108 73 L CA -0.137 54.722 54.840 0.031 0.000 0.830 73 L CB -0.085 41.992 42.059 0.031 0.000 0.959 73 L HN 0.083 nan 8.230 nan 0.000 0.457 74 L N 0.775 122.005 121.223 0.012 0.000 2.399 74 L HA 0.306 4.625 4.340 -0.035 0.000 0.266 74 L C -1.918 174.936 176.870 -0.027 0.000 1.114 74 L CA -1.935 52.883 54.840 -0.036 0.000 0.804 74 L CB 0.500 42.465 42.059 -0.157 0.000 1.146 74 L HN -0.170 nan 8.230 nan 0.000 0.451 75 P HA 0.044 nan 4.420 nan 0.000 0.275 75 P C -0.347 176.926 177.300 -0.046 0.000 1.266 75 P CA -0.381 62.716 63.100 -0.005 0.000 0.793 75 P CB 0.553 32.280 31.700 0.045 0.000 1.074 76 D N 0.372 120.757 120.400 -0.024 0.000 2.144 76 D HA -0.217 4.403 4.640 -0.035 0.000 0.200 76 D C 1.462 177.735 176.300 -0.045 0.000 0.978 76 D CA 1.430 55.412 54.000 -0.030 0.000 0.833 76 D CB -0.879 39.912 40.800 -0.015 0.000 0.961 76 D HN 0.437 nan 8.370 nan 0.000 0.470 77 Q N 0.491 120.263 119.800 -0.047 0.000 2.488 77 Q HA -0.023 4.296 4.340 -0.035 0.000 0.211 77 Q C 1.772 177.715 176.000 -0.095 0.000 0.967 77 Q CA 0.479 56.250 55.803 -0.054 0.000 0.926 77 Q CB -0.257 28.460 28.738 -0.034 0.000 0.992 77 Q HN 0.393 nan 8.270 nan 0.000 0.506 78 L N 0.023 121.164 121.223 -0.137 0.000 2.693 78 L HA 0.093 4.412 4.340 -0.035 0.000 0.235 78 L C 2.124 178.906 176.870 -0.147 0.000 1.127 78 L CA -0.110 54.610 54.840 -0.200 0.000 0.914 78 L CB 0.205 42.038 42.059 -0.376 0.000 1.193 78 L HN 0.036 nan 8.230 nan 0.000 0.502 79 Q N 0.515 120.255 119.800 -0.100 0.000 2.050 79 Q HA -0.192 4.127 4.340 -0.035 0.000 0.202 79 Q C 1.762 177.727 176.000 -0.059 0.000 0.980 79 Q CA 1.422 57.182 55.803 -0.072 0.000 0.840 79 Q CB 0.013 28.721 28.738 -0.049 0.000 0.898 79 Q HN 0.446 nan 8.270 nan 0.000 0.424 80 E N 0.474 120.643 120.200 -0.052 0.000 2.107 80 E HA -0.136 4.193 4.350 -0.035 0.000 0.191 80 E C 2.027 178.601 176.600 -0.043 0.000 0.982 80 E CA 0.494 56.870 56.400 -0.040 0.000 0.809 80 E CB -0.131 29.549 29.700 -0.032 0.000 0.756 80 E HN 0.269 nan 8.360 nan 0.000 0.459 81 R N 0.744 121.210 120.500 -0.058 0.000 2.081 81 R HA -0.086 4.233 4.340 -0.035 0.000 0.235 81 R C 2.224 178.491 176.300 -0.054 0.000 1.131 81 R CA 1.373 57.439 56.100 -0.057 0.000 0.960 81 R CB -0.143 30.112 30.300 -0.075 0.000 0.856 81 R HN 0.103 nan 8.270 nan 0.000 0.436 82 A N 0.654 123.431 122.820 -0.071 0.000 1.902 82 A HA -0.195 4.104 4.320 -0.035 0.000 0.217 82 A C 2.044 179.608 177.584 -0.033 0.000 1.181 82 A CA 1.410 53.412 52.037 -0.058 0.000 0.623 82 A CB -0.446 18.507 19.000 -0.079 0.000 0.818 82 A HN 0.501 nan 8.150 nan 0.000 0.443 83 Q N -0.817 118.963 119.800 -0.033 0.000 2.124 83 Q HA -0.132 4.187 4.340 -0.035 0.000 0.202 83 Q C 2.437 178.427 176.000 -0.017 0.000 0.977 83 Q CA 1.573 57.363 55.803 -0.021 0.000 0.850 83 Q CB -0.218 28.508 28.738 -0.021 0.000 0.901 83 Q HN 0.676 nan 8.270 nan 0.000 0.429 84 S N -0.188 115.500 115.700 -0.020 0.000 2.355 84 S HA -0.109 4.341 4.470 -0.035 0.000 0.222 84 S C 2.006 176.598 174.600 -0.013 0.000 1.031 84 S CA 0.974 59.164 58.200 -0.017 0.000 0.993 84 S CB -0.117 63.071 63.200 -0.019 0.000 0.859 84 S HN 0.202 nan 8.310 nan 0.000 0.453 85 V N 2.327 122.233 119.914 -0.013 0.000 2.343 85 V HA -0.162 3.937 4.120 -0.035 0.000 0.247 85 V C 2.482 178.576 176.094 -0.000 0.000 1.051 85 V CA 2.074 64.370 62.300 -0.005 0.000 1.036 85 V CB -0.623 31.202 31.823 0.004 0.000 0.654 85 V HN 0.537 nan 8.190 nan 0.000 0.451 86 M N 0.131 119.731 119.600 0.000 0.000 2.296 86 M HA -0.066 4.393 4.480 -0.035 0.000 0.265 86 M C 2.229 178.529 176.300 0.001 0.000 1.064 86 M CA 1.765 57.068 55.300 0.005 0.000 1.109 86 M CB -0.780 31.823 32.600 0.005 0.000 1.396 86 M HN 0.503 nan 8.290 nan 0.000 0.430 87 G N 0.639 109.437 108.800 -0.004 0.000 2.422 87 G HA2 -0.228 3.711 3.960 -0.035 0.000 0.218 87 G HA3 -0.228 3.711 3.960 -0.035 0.000 0.218 87 G C 1.607 176.504 174.900 -0.005 0.000 1.146 87 G CA 0.933 46.031 45.100 -0.004 0.000 0.769 87 G HN 0.432 nan 8.290 nan 0.000 0.547 88 K N -0.604 119.792 120.400 -0.007 0.000 2.098 88 K HA 0.025 4.325 4.320 -0.035 0.000 0.203 88 K C 1.967 178.561 176.600 -0.010 0.000 1.051 88 K CA 1.166 57.447 56.287 -0.010 0.000 0.957 88 K CB -0.140 32.351 32.500 -0.015 0.000 0.738 88 K HN 0.286 nan 8.250 nan 0.000 0.447 89 c N 0.910 119.506 118.600 -0.006 0.000 2.780 89 c HA 0.386 4.935 4.570 -0.035 0.000 0.267 89 c C 0.503 174.595 174.090 0.003 0.000 1.266 89 c CA -0.700 55.626 56.329 -0.006 0.000 1.709 89 c CB -0.542 41.967 42.510 -0.003 0.000 1.975 89 c HN 0.303 nan 8.230 nan 0.000 0.582 90 L N 2.263 123.490 121.223 0.007 0.000 2.331 90 L HA 0.480 4.799 4.340 -0.035 0.000 0.275 90 L C -2.001 174.873 176.870 0.007 0.000 1.022 90 L CA -1.433 53.414 54.840 0.011 0.000 0.812 90 L CB 0.752 42.820 42.059 0.015 0.000 1.257 90 L HN -0.034 nan 8.230 nan 0.000 0.435 91 P HA 0.140 nan 4.420 nan 0.000 0.276 91 P C -0.544 176.766 177.300 0.017 0.000 1.244 91 P CA -0.397 62.712 63.100 0.015 0.000 0.801 91 P CB 0.671 32.379 31.700 0.014 0.000 1.006 92 T N -1.121 113.448 114.554 0.025 0.000 2.900 92 T HA 0.431 4.761 4.350 -0.035 0.000 0.307 92 T C 0.291 175.005 174.700 0.023 0.000 1.065 92 T CA -0.437 61.680 62.100 0.029 0.000 1.105 92 T CB -0.121 68.774 68.868 0.045 0.000 0.979 92 T HN 0.616 nan 8.240 nan 0.000 0.544 93 S N 0.202 115.916 115.700 0.023 0.000 2.550 93 S HA 0.911 5.360 4.470 -0.035 0.000 0.270 93 S C -0.272 174.346 174.600 0.029 0.000 1.145 93 S CA -0.390 57.823 58.200 0.021 0.000 0.852 93 S CB 1.728 64.937 63.200 0.015 0.000 1.119 93 S HN 1.854 nan 8.310 nan 0.000 0.465 94 G N 0.474 109.289 108.800 0.024 0.000 2.324 94 G HA2 0.401 4.340 3.960 -0.035 0.000 0.293 94 G HA3 0.401 4.340 3.960 -0.035 0.000 0.293 94 G C 0.228 175.134 174.900 0.011 0.000 1.297 94 G CA 0.035 45.154 45.100 0.032 0.000 0.853 94 G HN 1.608 nan 8.290 nan 0.000 0.535 95 S N -1.102 114.601 115.700 0.006 0.000 2.496 95 S HA 0.353 4.802 4.470 -0.035 0.000 0.224 95 S C 0.567 175.153 174.600 -0.024 0.000 0.996 95 S CA 1.714 59.909 58.200 -0.008 0.000 0.927 95 S CB -0.338 62.855 63.200 -0.011 0.000 0.774 95 S HN 1.339 nan 8.310 nan 0.000 0.524 96 D N -1.276 119.102 120.400 -0.035 0.000 2.792 96 D HA 0.287 4.906 4.640 -0.035 0.000 0.335 96 D C -0.108 176.128 176.300 -0.106 0.000 1.353 96 D CA -0.832 53.126 54.000 -0.070 0.000 0.839 96 D CB -0.296 40.459 40.800 -0.075 0.000 1.396 96 D HN -0.205 nan 8.370 nan 0.000 0.479 97 N N -0.489 118.086 118.700 -0.209 0.000 2.120 97 N HA -0.094 4.625 4.740 -0.035 0.000 0.188 97 N C 1.485 176.840 175.510 -0.259 0.000 1.024 97 N CA 1.441 54.273 53.050 -0.364 0.000 0.852 97 N CB -0.634 37.326 38.487 -0.878 0.000 1.003 97 N HN 0.532 nan 8.380 nan 0.000 0.424 98 c N 0.395 118.872 118.600 -0.204 0.000 2.446 98 c HA -0.016 4.533 4.570 -0.035 0.000 0.277 98 c C 2.521 176.630 174.090 0.031 0.000 1.275 98 c CA 0.261 56.552 56.329 -0.064 0.000 1.727 98 c CB -1.432 41.035 42.510 -0.072 0.000 2.010 98 c HN 0.512 nan 8.230 nan 0.000 0.486 99 N N 0.778 119.485 118.700 0.012 0.000 2.244 99 N HA -0.094 4.626 4.740 -0.035 0.000 0.183 99 N C 1.662 177.248 175.510 0.126 0.000 1.016 99 N CA 1.165 54.263 53.050 0.080 0.000 0.866 99 N CB -0.177 38.328 38.487 0.030 0.000 0.980 99 N HN 0.468 nan 8.380 nan 0.000 0.430 100 K N -0.185 120.253 120.400 0.063 0.000 2.057 100 K HA -0.061 4.238 4.320 -0.035 0.000 0.207 100 K C 1.456 178.113 176.600 0.096 0.000 1.049 100 K CA 0.907 57.233 56.287 0.065 0.000 0.931 100 K CB 0.002 32.524 32.500 0.036 0.000 0.714 100 K HN 0.218 nan 8.250 nan 0.000 0.440 101 I N 0.151 120.796 120.570 0.126 0.000 2.439 101 I HA -0.213 3.936 4.170 -0.035 0.000 0.251 101 I C 2.193 178.408 176.117 0.163 0.000 1.139 101 I CA 1.106 62.498 61.300 0.154 0.000 1.438 101 I CB -1.060 37.058 38.000 0.196 0.000 1.085 101 I HN 0.149 nan 8.210 nan 0.000 0.427 102 Y N 2.589 122.926 120.300 0.062 0.000 2.097 102 Y HA -0.296 4.231 4.550 -0.037 0.000 0.282 102 Y C 2.281 178.199 175.900 0.031 0.000 1.152 102 Y CA 2.263 60.393 58.100 0.050 0.000 1.136 102 Y CB -0.751 37.727 38.460 0.029 0.000 0.975 102 Y HN 0.256 nan 8.280 nan 0.000 0.498 103 N N -0.236 118.422 118.700 -0.069 0.000 2.188 103 N HA -0.176 4.543 4.740 -0.035 0.000 0.184 103 N C 1.686 177.104 175.510 -0.152 0.000 1.018 103 N CA 1.024 53.969 53.050 -0.176 0.000 0.858 103 N CB -0.271 38.212 38.487 -0.007 0.000 0.989 103 N HN 0.336 nan 8.380 nan 0.000 0.426 104 L N 1.273 122.465 121.223 -0.052 0.000 2.017 104 L HA -0.041 4.278 4.340 -0.035 0.000 0.208 104 L C 2.166 179.019 176.870 -0.028 0.000 1.073 104 L CA 1.438 56.271 54.840 -0.011 0.000 0.745 104 L CB -0.854 41.238 42.059 0.055 0.000 0.894 104 L HN 0.095 nan 8.230 nan 0.000 0.432 105 A N -0.034 122.782 122.820 -0.007 0.000 1.859 105 A HA -0.281 4.018 4.320 -0.035 0.000 0.217 105 A C 2.271 179.639 177.584 -0.359 0.000 1.198 105 A CA 2.423 54.459 52.037 -0.001 0.000 0.629 105 A CB -0.705 18.375 19.000 0.133 0.000 0.830 105 A HN 0.533 nan 8.150 nan 0.000 0.446 106 K N -0.808 119.354 120.400 -0.397 0.000 2.020 106 K HA -0.237 4.062 4.320 -0.035 0.000 0.212 106 K C 2.231 178.635 176.600 -0.327 0.000 1.050 106 K CA 1.508 57.541 56.287 -0.423 0.000 0.929 106 K CB -1.106 31.118 32.500 -0.460 0.000 0.714 106 K HN 0.615 nan 8.250 nan 0.000 0.443 107 c N 1.320 119.779 118.600 -0.235 0.000 2.398 107 c HA -0.132 4.418 4.570 -0.035 0.000 0.276 107 c C 2.785 176.793 174.090 -0.138 0.000 1.222 107 c CA 0.887 57.125 56.329 -0.151 0.000 1.746 107 c CB -0.759 41.694 42.510 -0.095 0.000 2.039 107 c HN 0.270 nan 8.230 nan 0.000 0.470 108 V N 0.781 120.618 119.914 -0.128 0.000 2.307 108 V HA -0.197 3.902 4.120 -0.035 0.000 0.245 108 V C 2.727 178.723 176.094 -0.163 0.000 1.045 108 V CA 2.149 64.420 62.300 -0.049 0.000 1.024 108 V CB -0.950 30.960 31.823 0.146 0.000 0.651 108 V HN 0.607 nan 8.190 nan 0.000 0.449 109 Q N 0.370 119.835 119.800 -0.558 0.000 2.124 109 Q HA -0.264 4.055 4.340 -0.035 0.000 0.202 109 Q C 2.247 178.039 176.000 -0.348 0.000 0.977 109 Q CA 2.174 57.517 55.803 -0.766 0.000 0.850 109 Q CB -0.105 27.779 28.738 -1.422 0.000 0.901 109 Q HN 0.805 nan 8.270 nan 0.000 0.429 110 E N -0.811 119.225 120.200 -0.273 0.000 2.152 110 E HA -0.070 4.260 4.350 -0.035 0.000 0.192 110 E C 1.639 178.181 176.600 -0.096 0.000 0.983 110 E CA 1.006 57.308 56.400 -0.163 0.000 0.818 110 E CB 0.209 29.820 29.700 -0.147 0.000 0.758 110 E HN 0.203 nan 8.360 nan 0.000 0.467 111 S N -0.442 115.209 115.700 -0.082 0.000 2.446 111 S HA 0.170 4.620 4.470 -0.035 0.000 0.225 111 S C 0.632 175.224 174.600 -0.013 0.000 1.016 111 S CA 0.561 58.737 58.200 -0.041 0.000 0.943 111 S CB 0.830 64.011 63.200 -0.032 0.000 0.786 111 S HN 0.348 nan 8.310 nan 0.000 0.508 112 A N 1.444 124.267 122.820 0.005 0.000 3.453 112 A HA 0.460 4.760 4.320 -0.035 0.000 0.262 112 A C -2.180 175.468 177.584 0.107 0.000 1.026 112 A CA -0.809 51.259 52.037 0.053 0.000 0.938 112 A CB 0.461 19.503 19.000 0.069 0.000 1.246 112 A HN 0.098 nan 8.150 nan 0.000 0.546 113 P HA -0.155 nan 4.420 nan 0.000 0.220 113 P C 0.703 178.114 177.300 0.184 0.000 1.148 113 P CA 1.454 64.611 63.100 0.094 0.000 0.803 113 P CB 0.095 31.812 31.700 0.029 0.000 0.782 114 D N 0.220 120.708 120.400 0.146 0.000 2.347 114 D HA -0.061 4.558 4.640 -0.035 0.000 0.215 114 D C 1.466 177.897 176.300 0.218 0.000 0.976 114 D CA 0.914 55.006 54.000 0.153 0.000 0.884 114 D CB -0.446 40.414 40.800 0.100 0.000 0.915 114 D HN 0.216 nan 8.370 nan 0.000 0.526 115 V N -4.553 115.519 119.914 0.264 0.000 3.604 115 V HA 0.200 4.299 4.120 -0.035 0.000 0.277 115 V C 0.958 177.378 176.094 0.542 0.000 1.399 115 V CA -1.115 61.400 62.300 0.357 0.000 1.034 115 V CB -0.789 31.090 31.823 0.093 0.000 0.824 115 V HN 0.179 nan 8.190 nan 0.000 0.439 116 W N 3.012 124.474 121.300 0.269 0.000 2.257 116 W HA 0.381 5.017 4.660 -0.039 0.000 0.337 116 W C -0.713 176.056 176.519 0.417 0.000 1.321 116 W CA 0.591 58.112 57.345 0.293 0.000 1.267 116 W CB 0.638 30.201 29.460 0.171 0.000 1.187 116 W HN 0.408 nan 8.180 nan 0.000 0.565 117 F N 5.079 124.681 119.950 -0.580 0.000 2.703 117 F HA 0.621 5.130 4.527 -0.031 0.000 0.308 117 F C -2.235 173.094 175.800 -0.786 0.000 1.126 117 F CA -1.568 56.080 58.000 -0.586 0.000 0.959 117 F CB 0.440 39.299 39.000 -0.235 0.000 1.297 117 F HN -0.037 nan 8.300 nan 0.000 0.441 118 V N 5.102 124.441 119.914 -0.959 0.000 2.709 118 V HA 0.566 4.665 4.120 -0.035 0.000 0.308 118 V C -0.484 175.250 176.094 -0.600 0.000 1.062 118 V CA -0.678 61.119 62.300 -0.839 0.000 0.901 118 V CB 1.632 33.236 31.823 -0.365 0.000 1.003 118 V HN 1.038 nan 8.190 nan 0.000 0.425 119 I N 0.000 120.233 120.570 -0.561 0.000 2.984 119 I HA 0.000 4.149 4.170 -0.035 0.000 0.288 119 I CA 0.000 61.162 61.300 -0.231 0.000 1.566 119 I CB 0.000 37.802 38.000 -0.329 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494