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 1wqv_1_L DATA FIRST_RESID 1 DATA SEQUENCE ANAFLXXLRP GSLXRXcKXX QcSFXXARXI FKDAXRTKLF WISYSDGDQc DATA SEQUENCE ASSPcQNGGS cKDQLQSYIc FcLPAFEGRN cETHKDDQLI cVNENGGcEQ DATA SEQUENCE YcSDHTGTKR ScRcHEGYSL LADGVScTPT VEYPCGKIPI LE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.086 52.037 0.081 0.000 0.836 1 A CB 0.000 19.047 19.000 0.078 0.000 0.831 2 N N 0.282 119.013 118.700 0.053 0.000 2.442 2 N HA 0.628 5.367 4.740 -0.002 0.000 0.274 2 N C -0.368 175.174 175.510 0.053 0.000 1.002 2 N CA 0.165 53.240 53.050 0.040 0.000 0.910 2 N CB 2.050 40.558 38.487 0.035 0.000 1.244 2 N HN 1.047 nan 8.380 nan 0.000 0.492 3 A N 1.415 124.266 122.820 0.051 0.000 2.288 3 A HA 0.540 4.859 4.320 -0.002 0.000 0.328 3 A C -0.416 177.234 177.584 0.110 0.000 1.123 3 A CA -0.677 51.412 52.037 0.087 0.000 0.861 3 A CB 0.592 19.639 19.000 0.078 0.000 1.272 3 A HN 0.576 nan 8.150 nan 0.000 0.490 4 F N 1.885 121.839 119.950 0.006 0.000 2.549 4 F HA 0.315 4.841 4.527 -0.002 0.000 0.400 4 F C 0.430 176.230 175.800 0.001 0.000 1.011 4 F CA 0.822 58.824 58.000 0.004 0.000 1.148 4 F CB -1.049 37.953 39.000 0.004 0.000 0.993 4 F HN 0.612 nan 8.300 nan 0.000 0.540 9 R N 1.362 121.816 120.500 -0.077 0.000 2.441 9 R HA 0.517 4.856 4.340 -0.002 0.000 0.284 9 R C -1.953 174.304 176.300 -0.071 0.000 1.070 9 R CA -1.506 54.553 56.100 -0.067 0.000 1.047 9 R CB -0.222 30.040 30.300 -0.062 0.000 1.016 9 R HN -0.103 nan 8.270 nan 0.000 0.477 10 P HA -0.008 nan 4.420 nan 0.000 0.271 10 P C 0.006 177.249 177.300 -0.095 0.000 1.238 10 P CA -0.154 62.899 63.100 -0.079 0.000 0.794 10 P CB 0.337 31.993 31.700 -0.073 0.000 0.959 11 G N -0.070 108.659 108.800 -0.118 0.000 2.614 11 G HA2 0.400 4.359 3.960 -0.002 0.000 0.239 11 G HA3 0.400 4.359 3.960 -0.002 0.000 0.239 11 G C -0.597 174.207 174.900 -0.160 0.000 1.240 11 G CA -0.042 44.967 45.100 -0.152 0.000 0.842 11 G HN 0.482 nan 8.290 nan 0.000 0.584 12 S N 0.737 116.333 115.700 -0.173 0.000 2.653 12 S HA 0.336 4.805 4.470 -0.002 0.000 0.268 12 S C -0.352 174.138 174.600 -0.182 0.000 1.153 12 S CA -0.772 57.333 58.200 -0.159 0.000 1.036 12 S CB 0.724 63.864 63.200 -0.101 0.000 1.103 12 S HN 0.787 nan 8.310 nan 0.000 0.466 22 c N 0.204 119.080 118.600 0.460 0.000 2.417 22 c HA 0.895 5.464 4.570 -0.002 0.000 0.324 22 c C 1.022 175.421 174.090 0.515 0.000 1.240 22 c CA -0.473 56.069 56.329 0.354 0.000 1.632 22 c CB 0.870 43.506 42.510 0.209 0.000 2.241 22 c HN 0.906 nan 8.230 nan 0.000 0.499 23 S N 3.321 119.220 115.700 0.332 0.000 2.617 23 S HA 0.444 4.913 4.470 -0.002 0.000 0.255 23 S C -0.118 174.513 174.600 0.053 0.000 1.318 23 S CA -0.233 58.163 58.200 0.325 0.000 0.978 23 S CB 0.224 63.527 63.200 0.172 0.000 0.961 23 S HN 1.075 nan 8.310 nan 0.000 0.582 31 F N 2.157 121.958 119.950 -0.248 0.000 2.416 31 F HA 0.145 4.671 4.527 -0.002 0.000 0.296 31 F C 1.686 177.404 175.800 -0.137 0.000 1.099 31 F CA 1.217 59.100 58.000 -0.195 0.000 1.427 31 F CB -0.178 38.692 39.000 -0.216 0.000 1.079 31 F HN -0.015 nan 8.300 nan 0.000 0.536 32 K N -0.784 119.618 120.400 0.004 0.000 11.019 32 K HA -0.352 3.967 4.320 -0.002 0.000 0.526 32 K C 0.430 177.036 176.600 0.009 0.000 0.390 32 K CA 1.867 58.145 56.287 -0.016 0.000 1.933 32 K CB -1.685 30.803 32.500 -0.019 0.000 0.774 32 K HN 0.294 nan 8.250 nan 0.000 1.230 33 D N 1.140 121.559 120.400 0.032 0.000 2.515 33 D HA 0.271 4.910 4.640 -0.002 0.000 0.232 33 D C 0.207 176.526 176.300 0.031 0.000 1.157 33 D CA 0.923 54.940 54.000 0.029 0.000 0.871 33 D CB 0.716 41.534 40.800 0.031 0.000 1.200 33 D HN 0.445 nan 8.370 nan 0.000 0.466 37 T N 1.998 116.498 114.554 -0.091 0.000 2.746 37 T HA -0.089 4.260 4.350 -0.002 0.000 0.267 37 T C 1.500 176.283 174.700 0.137 0.000 1.039 37 T CA 1.520 63.589 62.100 -0.051 0.000 1.142 37 T CB -0.035 68.765 68.868 -0.113 0.000 0.866 37 T HN 0.173 nan 8.240 nan 0.000 0.444 38 K N 0.594 121.106 120.400 0.188 0.000 2.002 38 K HA 0.004 4.323 4.320 -0.002 0.000 0.209 38 K C 2.172 178.904 176.600 0.221 0.000 1.048 38 K CA 0.896 57.358 56.287 0.293 0.000 0.930 38 K CB -0.465 32.160 32.500 0.208 0.000 0.714 38 K HN 0.101 nan 8.250 nan 0.000 0.438 39 L N 0.846 122.128 121.223 0.099 0.000 2.129 39 L HA -0.179 4.160 4.340 -0.002 0.000 0.212 39 L C 1.944 178.848 176.870 0.057 0.000 1.087 39 L CA 1.574 56.444 54.840 0.050 0.000 0.757 39 L CB -0.425 41.630 42.059 -0.007 0.000 0.896 39 L HN 0.150 nan 8.230 nan 0.000 0.434 40 F N -1.865 118.019 119.950 -0.110 0.000 2.219 40 F HA -0.137 4.390 4.527 -0.002 0.000 0.294 40 F C 2.207 178.107 175.800 0.167 0.000 1.086 40 F CA 1.262 59.208 58.000 -0.090 0.000 1.330 40 F CB -0.606 38.151 39.000 -0.406 0.000 1.047 40 F HN 0.198 nan 8.300 nan 0.000 0.495 41 W N 2.683 124.029 121.300 0.077 0.000 2.388 41 W HA -0.180 4.479 4.660 -0.002 0.000 0.294 41 W C 2.147 178.692 176.519 0.044 0.000 1.212 41 W CA 2.182 59.598 57.345 0.118 0.000 1.271 41 W CB -0.211 29.491 29.460 0.404 0.000 1.126 41 W HN 0.197 nan 8.180 nan 0.000 0.535 42 I N -0.897 119.731 120.570 0.096 0.000 2.194 42 I HA -0.318 3.851 4.170 -0.002 0.000 0.246 42 I C 2.188 178.215 176.117 -0.149 0.000 1.093 42 I CA 1.808 63.094 61.300 -0.023 0.000 1.355 42 I CB -1.303 36.711 38.000 0.024 0.000 1.046 42 I HN -0.246 nan 8.210 nan 0.000 0.413 43 S N -0.049 115.548 115.700 -0.171 0.000 2.371 43 S HA -0.093 4.376 4.470 -0.002 0.000 0.221 43 S C 1.958 176.386 174.600 -0.288 0.000 1.036 43 S CA 0.705 58.790 58.200 -0.192 0.000 0.965 43 S CB -0.568 62.546 63.200 -0.144 0.000 0.845 43 S HN 0.521 nan 8.310 nan 0.000 0.475 44 Y N 3.151 123.100 120.300 -0.586 0.000 2.151 44 Y HA -0.223 4.326 4.550 -0.002 0.000 0.284 44 Y C 2.528 178.062 175.900 -0.610 0.000 1.166 44 Y CA 1.687 59.397 58.100 -0.651 0.000 1.163 44 Y CB -0.369 37.481 38.460 -1.017 0.000 0.974 44 Y HN 0.364 nan 8.280 nan 0.000 0.511 45 S N -1.478 113.748 115.700 -0.790 0.000 2.575 45 S HA -0.055 4.414 4.470 -0.002 0.000 0.215 45 S C 1.722 176.047 174.600 -0.458 0.000 0.966 45 S CA 0.418 58.123 58.200 -0.825 0.000 0.911 45 S CB -0.294 62.103 63.200 -1.339 0.000 0.780 45 S HN 0.598 nan 8.310 nan 0.000 0.514 46 D N 2.187 122.377 120.400 -0.350 0.000 2.221 46 D HA 0.028 4.667 4.640 -0.002 0.000 0.204 46 D C 1.084 177.283 176.300 -0.168 0.000 0.982 46 D CA 1.345 55.221 54.000 -0.207 0.000 0.857 46 D CB -0.405 40.302 40.800 -0.155 0.000 0.934 46 D HN 0.652 nan 8.370 nan 0.000 0.475 47 G N 0.845 109.520 108.800 -0.207 0.000 2.758 47 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.686 47 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.686 47 G C -0.787 174.045 174.900 -0.113 0.000 1.389 47 G CA -0.064 44.942 45.100 -0.156 0.000 0.845 47 G HN 0.324 nan 8.290 nan 0.000 0.572 48 D N 0.483 120.827 120.400 -0.092 0.000 2.443 48 D HA 0.545 5.184 4.640 -0.002 0.000 0.221 48 D C 1.513 177.788 176.300 -0.042 0.000 1.097 48 D CA -0.542 53.419 54.000 -0.064 0.000 0.865 48 D CB 1.140 41.898 40.800 -0.070 0.000 1.034 48 D HN 0.341 nan 8.370 nan 0.000 0.511 49 Q N 1.646 121.444 119.800 -0.004 0.000 2.368 49 Q HA -0.050 4.289 4.340 -0.002 0.000 0.210 49 Q C 1.537 177.500 176.000 -0.061 0.000 0.982 49 Q CA 0.839 56.660 55.803 0.030 0.000 0.884 49 Q CB -0.194 28.646 28.738 0.170 0.000 0.933 49 Q HN 0.572 nan 8.270 nan 0.000 0.460 50 c N -0.518 118.038 118.600 -0.074 0.000 2.522 50 c HA 0.195 4.764 4.570 -0.002 0.000 0.271 50 c C 2.377 176.386 174.090 -0.135 0.000 1.425 50 c CA 0.070 56.311 56.329 -0.147 0.000 1.751 50 c CB -1.286 41.177 42.510 -0.078 0.000 1.775 50 c HN 0.585 nan 8.230 nan 0.000 0.557 51 A N 1.075 123.835 122.820 -0.101 0.000 1.972 51 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 51 A C 2.151 179.680 177.584 -0.093 0.000 1.169 51 A CA 2.122 54.109 52.037 -0.084 0.000 0.635 51 A CB -0.512 18.448 19.000 -0.067 0.000 0.810 51 A HN 0.601 nan 8.150 nan 0.000 0.446 52 S N -0.117 115.513 115.700 -0.117 0.000 2.555 52 S HA 0.087 4.556 4.470 -0.002 0.000 0.230 52 S C 0.744 175.268 174.600 -0.127 0.000 0.978 52 S CA 0.670 58.803 58.200 -0.111 0.000 0.934 52 S CB -0.306 62.824 63.200 -0.116 0.000 0.766 52 S HN 0.649 nan 8.310 nan 0.000 0.533 53 S N 1.701 117.310 115.700 -0.151 0.000 3.711 53 S HA -0.074 4.396 4.470 -0.002 0.000 0.374 53 S C -1.004 173.500 174.600 -0.161 0.000 0.969 53 S CA 0.682 58.800 58.200 -0.138 0.000 1.198 53 S CB -1.084 62.060 63.200 -0.093 0.000 0.903 53 S HN 0.585 nan 8.310 nan 0.000 0.493 54 P HA 0.064 nan 4.420 nan 0.000 0.222 54 P C 0.181 177.396 177.300 -0.142 0.000 1.153 54 P CA 0.466 63.420 63.100 -0.244 0.000 0.798 54 P CB -0.243 31.145 31.700 -0.519 0.000 0.796 55 c N 2.626 121.144 118.600 -0.136 0.000 2.595 55 c HA 0.211 4.780 4.570 -0.002 0.000 0.374 55 c C 1.107 175.150 174.090 -0.078 0.000 1.250 55 c CA -0.460 55.836 56.329 -0.055 0.000 1.595 55 c CB -2.050 40.451 42.510 -0.015 0.000 2.257 55 c HN 0.336 nan 8.230 nan 0.000 0.568 56 Q N 1.784 121.533 119.800 -0.085 0.000 2.414 56 Q HA 0.176 4.515 4.340 -0.002 0.000 0.206 56 Q C 0.590 176.431 176.000 -0.264 0.000 1.058 56 Q CA -0.384 55.338 55.803 -0.135 0.000 1.025 56 Q CB 0.311 28.991 28.738 -0.097 0.000 1.196 56 Q HN 0.684 nan 8.270 nan 0.000 0.586 57 N N -0.034 118.454 118.700 -0.353 0.000 2.707 57 N HA -0.238 4.501 4.740 -0.002 0.000 0.253 57 N C 0.250 175.469 175.510 -0.485 0.000 0.998 57 N CA 1.092 53.765 53.050 -0.628 0.000 0.751 57 N CB -1.303 36.246 38.487 -1.564 0.000 0.920 57 N HN 1.009 nan 8.380 nan 0.000 0.539 58 G N -2.131 106.527 108.800 -0.238 0.000 2.143 58 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.248 58 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.248 58 G C 0.651 175.500 174.900 -0.084 0.000 0.991 58 G CA 0.681 45.703 45.100 -0.131 0.000 0.689 58 G HN 0.857 nan 8.290 nan 0.000 0.522 59 G N -0.686 108.059 108.800 -0.092 0.000 2.651 59 G HA2 0.549 4.508 3.960 -0.002 0.000 0.260 59 G HA3 0.549 4.508 3.960 -0.002 0.000 0.260 59 G C 0.060 174.966 174.900 0.011 0.000 1.216 59 G CA 0.599 45.692 45.100 -0.011 0.000 0.913 59 G HN 0.886 nan 8.290 nan 0.000 0.535 60 S N -1.404 114.339 115.700 0.072 0.000 2.502 60 S HA 0.367 4.837 4.470 -0.002 0.000 0.304 60 S C -0.535 174.129 174.600 0.108 0.000 1.097 60 S CA -0.503 57.721 58.200 0.040 0.000 1.045 60 S CB 1.406 64.590 63.200 -0.026 0.000 1.019 60 S HN 0.745 nan 8.310 nan 0.000 0.481 61 c N 4.250 122.877 118.600 0.044 0.000 2.388 61 c HA 0.632 5.201 4.570 -0.002 0.000 0.362 61 c C -0.291 173.850 174.090 0.084 0.000 1.266 61 c CA -0.499 55.877 56.329 0.077 0.000 2.028 61 c CB -0.057 42.432 42.510 -0.034 0.000 2.440 61 c HN 0.707 nan 8.230 nan 0.000 0.547 62 K N 4.308 124.817 120.400 0.183 0.000 2.483 62 K HA 0.276 4.595 4.320 -0.002 0.000 0.256 62 K C -0.756 175.935 176.600 0.152 0.000 0.961 62 K CA -0.153 56.223 56.287 0.148 0.000 0.873 62 K CB 1.145 33.803 32.500 0.265 0.000 1.107 62 K HN 0.949 nan 8.250 nan 0.000 0.432 63 D N 2.379 122.831 120.400 0.086 0.000 2.414 63 D HA 0.073 4.713 4.640 -0.002 0.000 0.242 63 D C -0.420 175.919 176.300 0.065 0.000 1.129 63 D CA 0.665 54.711 54.000 0.077 0.000 0.885 63 D CB 0.782 41.596 40.800 0.023 0.000 1.198 63 D HN 0.262 nan 8.370 nan 0.000 0.437 64 Q N 1.590 121.426 119.800 0.060 0.000 2.615 64 Q HA 0.317 4.656 4.340 -0.002 0.000 0.298 64 Q C -0.654 175.350 176.000 0.007 0.000 1.023 64 Q CA -0.937 54.884 55.803 0.030 0.000 0.768 64 Q CB 0.905 29.659 28.738 0.027 0.000 1.500 64 Q HN 0.475 nan 8.270 nan 0.000 0.441 65 L N 2.908 124.126 121.223 -0.009 0.000 2.565 65 L HA -0.023 4.316 4.340 -0.002 0.000 0.275 65 L C 0.292 177.151 176.870 -0.018 0.000 1.137 65 L CA 0.444 55.271 54.840 -0.022 0.000 0.915 65 L CB -0.137 41.908 42.059 -0.023 0.000 1.232 65 L HN 0.558 nan 8.230 nan 0.000 0.473 66 Q N 1.424 121.214 119.800 -0.017 0.000 2.468 66 Q HA -0.211 4.128 4.340 -0.002 0.000 0.289 66 Q C -0.077 175.921 176.000 -0.002 0.000 1.299 66 Q CA 1.090 56.888 55.803 -0.009 0.000 0.838 66 Q CB -1.440 27.288 28.738 -0.016 0.000 1.195 66 Q HN 0.976 nan 8.270 nan 0.000 0.456 67 S N -2.252 113.461 115.700 0.023 0.000 2.655 67 S HA 0.737 5.206 4.470 -0.002 0.000 0.263 67 S C -1.103 173.549 174.600 0.087 0.000 1.091 67 S CA -0.541 57.652 58.200 -0.012 0.000 0.865 67 S CB 1.448 64.584 63.200 -0.107 0.000 1.146 67 S HN 0.585 nan 8.310 nan 0.000 0.482 68 Y N -1.182 119.117 120.300 -0.002 0.000 2.744 68 Y HA 0.905 5.454 4.550 -0.002 0.000 0.330 68 Y C -1.550 174.362 175.900 0.019 0.000 1.263 68 Y CA -1.635 56.473 58.100 0.013 0.000 1.065 68 Y CB 0.835 39.303 38.460 0.013 0.000 1.306 68 Y HN 0.814 nan 8.280 nan 0.000 0.459 69 I N 1.581 122.311 120.570 0.267 0.000 2.571 69 I HA 0.381 4.550 4.170 -0.002 0.000 0.289 69 I C -1.351 174.934 176.117 0.279 0.000 1.115 69 I CA -0.657 60.730 61.300 0.145 0.000 1.045 69 I CB 2.013 40.056 38.000 0.072 0.000 1.238 69 I HN 0.692 nan 8.210 nan 0.000 0.424 70 c N 5.602 124.319 118.600 0.196 0.000 2.330 70 c HA 0.526 5.095 4.570 -0.002 0.000 0.344 70 c C -0.236 173.916 174.090 0.103 0.000 1.273 70 c CA -0.353 56.103 56.329 0.213 0.000 1.879 70 c CB -0.024 42.591 42.510 0.175 0.000 2.376 70 c HN 0.406 nan 8.230 nan 0.000 0.534 71 F N 2.350 122.326 119.950 0.044 0.000 2.388 71 F HA 0.403 4.929 4.527 -0.002 0.000 0.358 71 F C 0.756 176.574 175.800 0.031 0.000 1.122 71 F CA -0.347 57.673 58.000 0.034 0.000 1.056 71 F CB 0.511 39.526 39.000 0.025 0.000 1.155 71 F HN 0.568 nan 8.300 nan 0.000 0.461 72 c N 3.421 122.117 118.600 0.159 0.000 2.328 72 c HA 0.597 5.166 4.570 -0.002 0.000 0.378 72 c C 0.531 174.716 174.090 0.158 0.000 1.249 72 c CA -1.170 55.241 56.329 0.137 0.000 2.204 72 c CB 0.906 43.501 42.510 0.141 0.000 2.218 72 c HN 0.609 nan 8.230 nan 0.000 0.564 73 L N 1.448 122.789 121.223 0.196 0.000 2.399 73 L HA 0.249 4.588 4.340 -0.002 0.000 0.266 73 L C -1.316 175.667 176.870 0.188 0.000 1.114 73 L CA -1.178 53.783 54.840 0.201 0.000 0.804 73 L CB 0.521 42.736 42.059 0.260 0.000 1.146 73 L HN 0.449 nan 8.230 nan 0.000 0.451 74 P HA -0.277 nan 4.420 nan 0.000 0.219 74 P C 0.718 177.999 177.300 -0.031 0.000 1.158 74 P CA 1.694 64.816 63.100 0.036 0.000 0.895 74 P CB 0.147 31.857 31.700 0.016 0.000 0.792 75 A N -2.886 119.861 122.820 -0.122 0.000 2.268 75 A HA 0.211 4.530 4.320 -0.002 0.000 0.221 75 A C 0.064 177.156 177.584 -0.821 0.000 1.287 75 A CA 0.431 52.209 52.037 -0.431 0.000 0.902 75 A CB -1.178 17.489 19.000 -0.554 0.000 0.877 75 A HN 0.074 nan 8.150 nan 0.000 0.487 76 F N -1.322 118.611 119.950 -0.030 0.000 2.685 76 F HA 0.567 5.093 4.527 -0.001 0.000 0.315 76 F C 0.035 175.834 175.800 -0.001 0.000 1.126 76 F CA -0.728 57.256 58.000 -0.026 0.000 0.950 76 F CB 1.581 40.550 39.000 -0.052 0.000 1.360 76 F HN 0.368 nan 8.300 nan 0.000 0.469 77 E N -0.117 120.227 120.200 0.239 0.000 2.435 77 E HA 0.681 5.030 4.350 -0.002 0.000 0.277 77 E C -0.856 175.815 176.600 0.120 0.000 1.106 77 E CA -1.218 55.259 56.400 0.128 0.000 0.868 77 E CB 1.960 31.704 29.700 0.072 0.000 1.454 77 E HN 1.282 nan 8.360 nan 0.000 0.452 78 G N 0.275 109.117 108.800 0.071 0.000 2.576 78 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.686 78 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.686 78 G C 0.133 175.062 174.900 0.049 0.000 1.242 78 G CA -0.052 45.084 45.100 0.061 0.000 0.819 78 G HN 0.722 nan 8.290 nan 0.000 0.655 79 R N 0.359 120.881 120.500 0.037 0.000 2.133 79 R HA -0.158 4.181 4.340 -0.002 0.000 0.247 79 R C 1.465 177.829 176.300 0.106 0.000 1.151 79 R CA 2.361 58.482 56.100 0.035 0.000 0.971 79 R CB -0.204 30.106 30.300 0.016 0.000 0.866 79 R HN 0.570 nan 8.270 nan 0.000 0.447 80 N N -1.522 117.243 118.700 0.107 0.000 2.235 80 N HA 0.159 4.898 4.740 -0.002 0.000 0.231 80 N C -0.728 174.814 175.510 0.053 0.000 1.177 80 N CA 0.183 53.300 53.050 0.112 0.000 0.874 80 N CB 0.952 39.498 38.487 0.098 0.000 1.097 80 N HN 0.179 nan 8.380 nan 0.000 0.518 81 c N 1.653 120.290 118.600 0.062 0.000 4.397 81 c HA -0.129 4.440 4.570 -0.002 0.000 0.291 81 c C 2.130 176.247 174.090 0.047 0.000 1.408 81 c CA 0.894 57.254 56.329 0.051 0.000 1.971 81 c CB -2.054 40.438 42.510 -0.030 0.000 1.258 81 c HN 0.641 nan 8.230 nan 0.000 0.795 82 E N 0.272 120.529 120.200 0.094 0.000 2.285 82 E HA -0.064 4.285 4.350 -0.002 0.000 0.194 82 E C 0.404 177.175 176.600 0.285 0.000 0.997 82 E CA 0.988 57.471 56.400 0.138 0.000 0.845 82 E CB -0.233 29.523 29.700 0.092 0.000 0.782 82 E HN 0.672 nan 8.360 nan 0.000 0.491 83 T N 2.418 117.134 114.554 0.269 0.000 2.794 83 T HA 0.143 4.492 4.350 -0.002 0.000 0.296 83 T C -0.370 174.598 174.700 0.447 0.000 0.949 83 T CA -0.191 62.084 62.100 0.292 0.000 1.101 83 T CB 0.306 69.271 68.868 0.162 0.000 0.905 83 T HN 0.167 nan 8.240 nan 0.000 0.516 84 H N 3.309 122.480 119.070 0.169 0.000 2.705 84 H HA 0.160 4.715 4.556 -0.002 0.000 0.291 84 H C 1.037 176.324 175.328 -0.069 0.000 1.085 84 H CA -0.614 55.465 56.048 0.051 0.000 1.357 84 H CB 1.160 30.970 29.762 0.080 0.000 1.419 84 H HN 0.638 nan 8.280 nan 0.000 0.462 85 K N 1.823 122.173 120.400 -0.083 0.000 2.152 85 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 85 K C 0.666 177.233 176.600 -0.053 0.000 1.048 85 K CA 1.156 57.401 56.287 -0.070 0.000 0.933 85 K CB 0.192 32.619 32.500 -0.122 0.000 0.721 85 K HN 0.583 nan 8.250 nan 0.000 0.447 86 D N 1.086 121.439 120.400 -0.079 0.000 2.371 86 D HA -0.071 4.568 4.640 -0.002 0.000 0.221 86 D C 0.130 176.436 176.300 0.010 0.000 0.986 86 D CA 0.865 54.842 54.000 -0.039 0.000 0.899 86 D CB 0.050 40.816 40.800 -0.057 0.000 0.902 86 D HN 0.148 nan 8.370 nan 0.000 0.530 87 D N 0.590 121.013 120.400 0.039 0.000 2.722 87 D HA 0.063 4.703 4.640 -0.002 0.000 0.239 87 D C 0.735 177.044 176.300 0.015 0.000 1.249 87 D CA 0.043 54.061 54.000 0.030 0.000 0.830 87 D CB 0.401 41.215 40.800 0.023 0.000 1.025 87 D HN 0.011 nan 8.370 nan 0.000 0.486 88 Q N 0.191 119.997 119.800 0.010 0.000 2.115 88 Q HA 0.128 4.467 4.340 -0.002 0.000 0.249 88 Q C 0.329 176.330 176.000 0.002 0.000 0.830 88 Q CA -0.392 55.414 55.803 0.006 0.000 1.104 88 Q CB 0.828 29.569 28.738 0.005 0.000 1.207 88 Q HN 0.116 nan 8.270 nan 0.000 0.464 89 L N 2.840 124.065 121.223 0.004 0.000 2.511 89 L HA 0.204 4.543 4.340 -0.002 0.000 0.239 89 L C -0.051 176.822 176.870 0.005 0.000 1.400 89 L CA 0.188 55.031 54.840 0.005 0.000 1.226 89 L CB -0.820 41.245 42.059 0.010 0.000 1.475 89 L HN 0.111 nan 8.230 nan 0.000 0.428 90 I N -3.982 116.587 120.570 -0.001 0.000 2.797 90 I HA 0.301 4.470 4.170 -0.002 0.000 0.307 90 I C 1.159 177.270 176.117 -0.011 0.000 1.033 90 I CA -1.017 60.278 61.300 -0.007 0.000 1.071 90 I CB 1.151 39.146 38.000 -0.009 0.000 1.255 90 I HN -0.063 nan 8.210 nan 0.000 0.445 91 c N 1.569 120.157 118.600 -0.021 0.000 2.413 91 c HA -0.142 4.427 4.570 -0.002 0.000 0.276 91 c C 2.773 176.856 174.090 -0.013 0.000 1.236 91 c CA 1.290 57.607 56.329 -0.019 0.000 1.735 91 c CB -1.080 41.410 42.510 -0.034 0.000 2.031 91 c HN 0.822 nan 8.230 nan 0.000 0.474 92 V N 0.436 120.341 119.914 -0.015 0.000 2.867 92 V HA -0.094 4.025 4.120 -0.002 0.000 0.260 92 V C 0.860 176.950 176.094 -0.007 0.000 1.099 92 V CA 1.957 64.251 62.300 -0.011 0.000 1.122 92 V CB -0.991 30.825 31.823 -0.012 0.000 0.708 92 V HN 0.595 nan 8.190 nan 0.000 0.490 93 N N 1.791 120.488 118.700 -0.006 0.000 2.602 93 N HA 0.119 4.858 4.740 -0.002 0.000 0.238 93 N C 0.194 175.702 175.510 -0.004 0.000 1.084 93 N CA 0.015 53.063 53.050 -0.004 0.000 0.952 93 N CB -0.623 37.862 38.487 -0.003 0.000 1.244 93 N HN 0.425 nan 8.380 nan 0.000 0.512 94 E N 1.850 122.048 120.200 -0.003 0.000 2.389 94 E HA -0.323 4.026 4.350 -0.002 0.000 0.243 94 E C -0.206 176.393 176.600 -0.001 0.000 1.154 94 E CA 0.517 56.915 56.400 -0.003 0.000 0.723 94 E CB -1.834 27.863 29.700 -0.005 0.000 1.261 94 E HN 0.854 nan 8.360 nan 0.000 0.390 95 N N -0.748 117.953 118.700 0.001 0.000 2.714 95 N HA -0.264 4.475 4.740 -0.002 0.000 0.250 95 N C 0.672 176.186 175.510 0.006 0.000 1.117 95 N CA 2.402 55.456 53.050 0.007 0.000 0.719 95 N CB -1.123 37.371 38.487 0.012 0.000 1.081 95 N HN 0.850 nan 8.380 nan 0.000 0.557 96 G N -1.433 107.367 108.800 0.001 0.000 2.258 96 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.274 96 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.274 96 G C 1.466 176.368 174.900 0.004 0.000 1.021 96 G CA 1.124 46.225 45.100 0.002 0.000 0.798 96 G HN 1.756 nan 8.290 nan 0.000 0.507 97 G N -2.576 106.224 108.800 0.000 0.000 2.168 97 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.263 97 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.263 97 G C 0.693 175.592 174.900 -0.002 0.000 0.977 97 G CA 0.793 45.892 45.100 -0.002 0.000 0.659 97 G HN 1.556 nan 8.290 nan 0.000 0.533 98 c N 0.066 118.667 118.600 0.001 0.000 2.536 98 c HA 0.481 5.051 4.570 -0.002 0.000 0.396 98 c C 1.919 175.997 174.090 -0.019 0.000 1.279 98 c CA 0.356 56.685 56.329 -0.001 0.000 2.148 98 c CB 1.180 43.700 42.510 0.017 0.000 2.584 98 c HN 0.674 nan 8.230 nan 0.000 0.579 99 E N 0.823 120.999 120.200 -0.041 0.000 2.107 99 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 99 E C 1.493 178.025 176.600 -0.113 0.000 0.982 99 E CA 1.545 57.903 56.400 -0.070 0.000 0.809 99 E CB 0.254 29.907 29.700 -0.079 0.000 0.756 99 E HN 0.806 nan 8.360 nan 0.000 0.459 100 Q N -1.522 118.192 119.800 -0.143 0.000 2.243 100 Q HA 0.149 4.488 4.340 -0.002 0.000 0.167 100 Q C -0.332 175.642 176.000 -0.043 0.000 0.619 100 Q CA -0.323 55.337 55.803 -0.238 0.000 0.745 100 Q CB 0.420 28.836 28.738 -0.537 0.000 1.071 100 Q HN 0.078 nan 8.270 nan 0.000 0.502 101 Y N 0.088 120.368 120.300 -0.033 0.000 2.376 101 Y HA 0.464 5.013 4.550 -0.002 0.000 0.325 101 Y C -0.197 175.690 175.900 -0.022 0.000 1.199 101 Y CA -2.052 56.035 58.100 -0.022 0.000 1.206 101 Y CB 1.359 39.812 38.460 -0.012 0.000 1.229 101 Y HN 0.267 nan 8.280 nan 0.000 0.480 102 c N 1.409 120.096 118.600 0.144 0.000 2.547 102 c HA 0.826 5.395 4.570 -0.002 0.000 0.313 102 c C -0.911 173.168 174.090 -0.018 0.000 1.191 102 c CA -0.338 56.020 56.329 0.048 0.000 1.474 102 c CB 0.406 42.930 42.510 0.024 0.000 2.081 102 c HN 0.810 nan 8.230 nan 0.000 0.476 103 S N 4.532 120.190 115.700 -0.069 0.000 2.707 103 S HA 0.392 4.861 4.470 -0.002 0.000 0.303 103 S C -0.957 173.413 174.600 -0.383 0.000 1.132 103 S CA -0.505 57.574 58.200 -0.202 0.000 1.046 103 S CB 1.001 64.087 63.200 -0.191 0.000 1.004 103 S HN 0.821 nan 8.310 nan 0.000 0.483 104 D N 2.152 122.358 120.400 -0.324 0.000 2.361 104 D HA 0.210 4.849 4.640 -0.002 0.000 0.239 104 D C -0.258 175.730 176.300 -0.520 0.000 1.200 104 D CA 0.415 54.245 54.000 -0.284 0.000 0.915 104 D CB 0.390 41.108 40.800 -0.137 0.000 1.170 104 D HN 0.491 nan 8.370 nan 0.000 0.444 105 H N -0.307 118.763 119.070 0.000 0.000 3.149 105 H HA 0.137 4.692 4.556 -0.002 0.000 0.334 105 H C -0.427 174.900 175.328 -0.001 0.000 1.000 105 H CA -0.517 55.531 56.048 -0.000 0.000 1.415 105 H CB 1.196 30.959 29.762 0.002 0.000 1.819 105 H HN 0.207 nan 8.280 nan 0.000 0.486 106 T N 0.334 114.961 114.554 0.122 0.000 2.793 106 T HA 0.353 4.702 4.350 -0.002 0.000 0.289 106 T C 1.358 176.092 174.700 0.056 0.000 0.956 106 T CA 0.654 62.792 62.100 0.064 0.000 1.177 106 T CB 0.661 69.556 68.868 0.044 0.000 0.897 106 T HN 0.909 nan 8.240 nan 0.000 0.533 107 G N 3.640 112.465 108.800 0.041 0.000 5.219 107 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.267 107 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.267 107 G C 0.630 175.549 174.900 0.032 0.000 1.495 107 G CA 0.582 45.698 45.100 0.028 0.000 0.988 107 G HN 1.599 nan 8.290 nan 0.000 0.707 108 T N 0.852 115.426 114.554 0.034 0.000 2.652 108 T HA 0.478 4.827 4.350 -0.002 0.000 0.319 108 T C 0.771 175.509 174.700 0.064 0.000 1.029 108 T CA 0.982 63.099 62.100 0.027 0.000 0.990 108 T CB 0.650 69.507 68.868 -0.018 0.000 1.098 108 T HN 1.192 nan 8.240 nan 0.000 0.520 109 K N -0.364 120.073 120.400 0.062 0.000 2.109 109 K HA 0.493 4.812 4.320 -0.002 0.000 0.243 109 K C 0.112 176.806 176.600 0.156 0.000 1.006 109 K CA -1.212 55.123 56.287 0.080 0.000 0.917 109 K CB 0.570 33.100 32.500 0.051 0.000 1.081 109 K HN 0.715 nan 8.250 nan 0.000 0.468 110 R N -0.073 120.498 120.500 0.118 0.000 2.679 110 R HA 0.159 4.498 4.340 -0.002 0.000 0.269 110 R C -0.694 175.705 176.300 0.166 0.000 1.076 110 R CA -0.253 55.918 56.100 0.120 0.000 1.160 110 R CB 0.485 30.796 30.300 0.018 0.000 1.054 110 R HN 0.759 nan 8.270 nan 0.000 0.507 111 S N 0.546 116.362 115.700 0.193 0.000 2.503 111 S HA 0.578 5.047 4.470 -0.002 0.000 0.301 111 S C -0.335 174.322 174.600 0.095 0.000 1.087 111 S CA -1.014 57.284 58.200 0.164 0.000 1.042 111 S CB 0.952 64.305 63.200 0.254 0.000 1.043 111 S HN 0.658 nan 8.310 nan 0.000 0.489 112 c N 2.436 121.081 118.600 0.076 0.000 2.351 112 c HA 0.799 5.368 4.570 -0.002 0.000 0.359 112 c C 0.825 174.962 174.090 0.079 0.000 1.193 112 c CA -0.647 55.721 56.329 0.065 0.000 2.270 112 c CB 0.604 43.137 42.510 0.038 0.000 2.369 112 c HN 0.988 nan 8.230 nan 0.000 0.553 113 R N -0.185 120.374 120.500 0.098 0.000 2.846 113 R HA 0.756 5.095 4.340 -0.002 0.000 0.263 113 R C -1.559 174.750 176.300 0.015 0.000 1.080 113 R CA -0.453 55.713 56.100 0.109 0.000 0.961 113 R CB 1.470 31.887 30.300 0.196 0.000 1.231 113 R HN 0.739 nan 8.270 nan 0.000 0.465 114 c N -0.444 118.153 118.600 -0.005 0.000 3.080 114 c HA 0.449 5.018 4.570 -0.002 0.000 0.307 114 c C -0.428 173.584 174.090 -0.129 0.000 1.311 114 c CA -0.857 55.361 56.329 -0.185 0.000 1.533 114 c CB 1.589 44.071 42.510 -0.048 0.000 1.970 114 c HN 0.692 nan 8.230 nan 0.000 0.467 115 H N 1.355 120.205 119.070 -0.367 0.000 2.551 115 H HA 0.182 4.737 4.556 -0.001 0.000 0.358 115 H C 0.168 175.584 175.328 0.146 0.000 1.151 115 H CA 0.428 56.428 56.048 -0.080 0.000 1.374 115 H CB 0.819 30.467 29.762 -0.190 0.000 1.473 115 H HN 0.806 nan 8.280 nan 0.000 0.574 116 E N 1.356 121.578 120.200 0.038 0.000 2.568 116 E HA -0.027 4.322 4.350 -0.002 0.000 0.262 116 E C 0.541 177.349 176.600 0.348 0.000 0.961 116 E CA 1.313 57.801 56.400 0.147 0.000 0.945 116 E CB -0.028 29.685 29.700 0.021 0.000 0.924 116 E HN 0.948 nan 8.360 nan 0.000 0.467 117 G N 3.002 111.910 108.800 0.179 0.000 2.176 117 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.232 117 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.232 117 G C -0.650 174.169 174.900 -0.136 0.000 0.986 117 G CA 0.284 45.403 45.100 0.033 0.000 0.643 117 G HN 0.505 nan 8.290 nan 0.000 0.522 118 Y N 0.127 120.451 120.300 0.041 0.000 2.605 118 Y HA 0.759 5.308 4.550 -0.002 0.000 0.343 118 Y C 0.323 176.226 175.900 0.004 0.000 1.036 118 Y CA -0.673 57.431 58.100 0.008 0.000 1.065 118 Y CB 2.264 40.717 38.460 -0.012 0.000 1.288 118 Y HN 0.145 nan 8.280 nan 0.000 0.481 119 S N 1.194 116.996 115.700 0.170 0.000 2.549 119 S HA 0.448 4.917 4.470 -0.002 0.000 0.280 119 S C -1.718 172.927 174.600 0.074 0.000 1.109 119 S CA -0.672 57.584 58.200 0.093 0.000 0.905 119 S CB 1.874 65.106 63.200 0.053 0.000 1.081 119 S HN 0.515 nan 8.310 nan 0.000 0.477 120 L N 3.570 124.823 121.223 0.051 0.000 2.360 120 L HA 0.397 4.736 4.340 -0.002 0.000 0.276 120 L C -0.489 176.399 176.870 0.029 0.000 1.121 120 L CA 0.192 55.052 54.840 0.034 0.000 0.845 120 L CB -0.160 41.918 42.059 0.031 0.000 1.143 120 L HN 0.595 nan 8.230 nan 0.000 0.452 121 L N 4.625 125.863 121.223 0.024 0.000 2.475 121 L HA 0.233 4.572 4.340 -0.002 0.000 0.250 121 L C 1.694 178.573 176.870 0.015 0.000 1.224 121 L CA 0.072 54.923 54.840 0.019 0.000 0.821 121 L CB 0.317 42.386 42.059 0.016 0.000 1.141 121 L HN 0.832 nan 8.230 nan 0.000 0.494 122 A N 0.422 123.249 122.820 0.012 0.000 2.125 122 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 122 A C 1.698 179.287 177.584 0.009 0.000 1.156 122 A CA 1.387 53.430 52.037 0.010 0.000 0.671 122 A CB -0.657 18.347 19.000 0.007 0.000 0.794 122 A HN 0.928 nan 8.150 nan 0.000 0.459 123 D N -1.343 119.062 120.400 0.009 0.000 2.310 123 D HA 0.079 4.718 4.640 -0.002 0.000 0.212 123 D C 1.348 177.654 176.300 0.010 0.000 0.965 123 D CA 1.300 55.304 54.000 0.007 0.000 0.879 123 D CB -0.730 40.073 40.800 0.005 0.000 0.921 123 D HN 0.842 nan 8.370 nan 0.000 0.510 124 G N -0.130 108.678 108.800 0.013 0.000 2.176 124 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.253 124 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.253 124 G C 1.012 175.922 174.900 0.017 0.000 0.979 124 G CA 1.263 46.373 45.100 0.017 0.000 0.641 124 G HN 1.032 nan 8.290 nan 0.000 0.530 125 V N -3.743 116.177 119.914 0.009 0.000 3.480 125 V HA 0.600 4.719 4.120 -0.002 0.000 0.263 125 V C 0.971 177.060 176.094 -0.009 0.000 1.442 125 V CA 1.133 63.435 62.300 0.003 0.000 1.053 125 V CB 0.600 32.424 31.823 0.002 0.000 0.846 125 V HN 0.406 nan 8.190 nan 0.000 0.440 126 S N 0.405 116.102 115.700 -0.005 0.000 2.646 126 S HA 0.670 5.139 4.470 -0.002 0.000 0.276 126 S C -0.316 174.282 174.600 -0.003 0.000 1.222 126 S CA -0.170 58.024 58.200 -0.010 0.000 1.014 126 S CB 1.464 64.664 63.200 0.000 0.000 0.991 126 S HN 0.645 nan 8.310 nan 0.000 0.533 127 c N 1.355 119.952 118.600 -0.005 0.000 2.563 127 c HA 0.844 5.413 4.570 -0.002 0.000 0.314 127 c C 0.480 174.655 174.090 0.142 0.000 1.199 127 c CA -0.705 55.649 56.329 0.041 0.000 1.564 127 c CB 1.335 43.802 42.510 -0.071 0.000 2.173 127 c HN 0.836 nan 8.230 nan 0.000 0.485 128 T N 2.532 117.198 114.554 0.188 0.000 2.893 128 T HA 0.595 4.944 4.350 -0.002 0.000 0.291 128 T C -2.960 171.796 174.700 0.094 0.000 1.028 128 T CA -1.397 60.793 62.100 0.151 0.000 0.995 128 T CB 1.563 70.463 68.868 0.053 0.000 1.051 128 T HN 0.384 nan 8.240 nan 0.000 0.470 129 P HA 0.194 nan 4.420 nan 0.000 0.268 129 P C 0.437 177.611 177.300 -0.210 0.000 1.205 129 P CA -0.071 62.791 63.100 -0.396 0.000 0.771 129 P CB 0.546 32.014 31.700 -0.388 0.000 0.858 130 T N -1.329 113.100 114.554 -0.208 0.000 3.044 130 T HA 0.338 4.687 4.350 -0.002 0.000 0.260 130 T C 0.403 175.037 174.700 -0.110 0.000 1.019 130 T CA -0.164 61.870 62.100 -0.110 0.000 0.921 130 T CB -0.560 68.275 68.868 -0.056 0.000 1.053 130 T HN 0.248 nan 8.240 nan 0.000 0.533 131 V N -2.718 117.102 119.914 -0.156 0.000 3.141 131 V HA 0.591 4.710 4.120 -0.002 0.000 0.312 131 V C 1.104 177.091 176.094 -0.179 0.000 1.157 131 V CA -1.054 61.172 62.300 -0.124 0.000 1.041 131 V CB 1.998 33.773 31.823 -0.080 0.000 1.071 131 V HN 0.075 nan 8.190 nan 0.000 0.441 132 E N -0.067 120.017 120.200 -0.193 0.000 2.072 132 E HA -0.054 4.295 4.350 -0.002 0.000 0.191 132 E C -0.339 175.898 176.600 -0.604 0.000 0.985 132 E CA 1.425 57.577 56.400 -0.415 0.000 0.801 132 E CB 0.076 29.488 29.700 -0.479 0.000 0.750 132 E HN 0.765 nan 8.360 nan 0.000 0.452 133 Y N 1.061 121.321 120.300 -0.068 0.000 2.748 133 Y HA 0.293 4.843 4.550 -0.000 0.000 0.359 133 Y C -2.123 173.730 175.900 -0.079 0.000 1.030 133 Y CA -2.412 55.651 58.100 -0.061 0.000 1.169 133 Y CB 0.806 39.245 38.460 -0.034 0.000 1.127 133 Y HN 0.052 nan 8.280 nan 0.000 0.644 134 P HA 0.116 nan 4.420 nan 0.000 0.272 134 P C 0.213 177.527 177.300 0.023 0.000 1.230 134 P CA -0.310 62.712 63.100 -0.130 0.000 0.788 134 P CB 1.108 32.475 31.700 -0.553 0.000 0.949 135 C N -0.895 118.448 119.300 0.070 0.000 2.727 135 C HA 0.554 5.013 4.460 -0.002 0.000 0.401 135 C C 1.692 176.722 174.990 0.067 0.000 1.294 135 C CA 0.501 59.548 59.018 0.049 0.000 2.134 135 C CB -1.000 26.721 27.740 -0.032 0.000 2.724 135 C HN 1.002 nan 8.230 nan 0.000 0.677 136 G N 1.280 110.094 108.800 0.023 0.000 2.168 136 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.263 136 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.263 136 G C -0.114 174.815 174.900 0.048 0.000 0.977 136 G CA 0.635 45.745 45.100 0.016 0.000 0.659 136 G HN 0.885 nan 8.290 nan 0.000 0.533 137 K N -0.065 120.378 120.400 0.070 0.000 2.270 137 K HA 0.612 4.931 4.320 -0.002 0.000 0.255 137 K C 0.012 176.648 176.600 0.060 0.000 0.936 137 K CA -0.838 55.490 56.287 0.068 0.000 0.809 137 K CB 1.778 34.324 32.500 0.077 0.000 1.131 137 K HN 0.195 nan 8.250 nan 0.000 0.427 138 I N 5.210 125.809 120.570 0.048 0.000 2.310 138 I HA 0.132 4.301 4.170 -0.002 0.000 0.287 138 I C -1.520 174.629 176.117 0.053 0.000 1.073 138 I CA -2.118 59.209 61.300 0.045 0.000 1.216 138 I CB 1.144 39.161 38.000 0.028 0.000 1.415 138 I HN 0.265 nan 8.210 nan 0.000 0.480 139 P HA -0.255 nan 4.420 nan 0.000 0.217 139 P C 1.636 178.972 177.300 0.061 0.000 1.162 139 P CA 1.656 64.814 63.100 0.098 0.000 0.901 139 P CB 0.009 31.826 31.700 0.195 0.000 0.793 140 I N -4.438 116.162 120.570 0.050 0.000 3.241 140 I HA -0.037 4.132 4.170 -0.002 0.000 0.280 140 I C 1.041 177.171 176.117 0.023 0.000 1.320 140 I CA 1.291 62.610 61.300 0.033 0.000 1.413 140 I CB -0.676 37.339 38.000 0.025 0.000 1.060 140 I HN -0.056 nan 8.210 nan 0.000 0.500 141 L N -0.037 121.200 121.223 0.023 0.000 2.966 141 L HA 0.415 4.754 4.340 -0.002 0.000 0.262 141 L C 0.731 177.609 176.870 0.013 0.000 1.165 141 L CA -0.112 54.737 54.840 0.016 0.000 0.978 141 L CB 0.059 42.127 42.059 0.015 0.000 1.337 141 L HN 0.189 nan 8.230 nan 0.000 0.563 142 E N 0.000 120.209 120.200 0.014 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 142 E CA 0.000 56.404 56.400 0.006 0.000 0.976 142 E CB 0.000 29.703 29.700 0.004 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440