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 2wyf_1_A DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 0.000 177.685 177.584 0.168 0.000 1.274 1 A CA 0.000 52.101 52.037 0.107 0.000 0.836 1 A CB 0.000 19.034 19.000 0.057 0.000 0.831 2 W N 2.232 123.541 121.300 0.015 0.000 2.551 2 W HA 0.760 5.420 4.660 -0.001 0.000 0.330 2 W C -0.327 176.202 176.519 0.016 0.000 1.063 2 W CA -0.524 56.831 57.345 0.016 0.000 1.222 2 W CB 1.440 30.912 29.460 0.020 0.000 1.349 2 W HN 0.499 nan 8.180 nan 0.000 0.536 3 K N 4.508 124.417 120.400 -0.817 0.000 2.482 3 K HA 0.820 5.139 4.320 -0.001 0.000 0.251 3 K C -0.494 175.198 176.600 -1.514 0.000 0.936 3 K CA -0.209 55.572 56.287 -0.843 0.000 0.791 3 K CB 1.698 33.960 32.500 -0.397 0.000 1.213 3 K HN 0.731 nan 8.250 nan 0.000 0.428 4 G N 1.890 109.879 108.800 -1.353 0.000 2.450 4 G HA2 0.365 4.324 3.960 -0.001 0.000 0.273 4 G HA3 0.365 4.324 3.960 -0.001 0.000 0.273 4 G C -1.540 173.208 174.900 -0.254 0.000 1.221 4 G CA -0.602 43.995 45.100 -0.838 0.000 0.900 4 G HN 0.444 nan 8.290 nan 0.000 0.483 5 E N -0.976 119.250 120.200 0.044 0.000 2.392 5 E HA 0.667 5.016 4.350 -0.001 0.000 0.269 5 E C -1.233 175.506 176.600 0.232 0.000 0.924 5 E CA -0.697 55.776 56.400 0.122 0.000 0.784 5 E CB 2.587 32.323 29.700 0.059 0.000 1.292 5 E HN 0.464 nan 8.360 nan 0.000 0.447 6 V N 1.878 121.902 119.914 0.183 0.000 2.524 6 V HA 0.318 4.437 4.120 -0.001 0.000 0.297 6 V C -0.029 176.085 176.094 0.033 0.000 1.035 6 V CA -0.726 61.671 62.300 0.162 0.000 0.867 6 V CB 1.434 33.404 31.823 0.246 0.000 1.004 6 V HN 0.479 nan 8.190 nan 0.000 0.426 7 L N 3.320 124.545 121.223 0.004 0.000 2.380 7 L HA 0.367 4.707 4.340 -0.001 0.000 0.273 7 L C 1.784 178.557 176.870 -0.162 0.000 1.138 7 L CA 0.027 54.814 54.840 -0.088 0.000 0.832 7 L CB 1.421 43.454 42.059 -0.042 0.000 1.124 7 L HN 0.842 nan 8.230 nan 0.000 0.454 8 A N 3.205 125.773 122.820 -0.420 0.000 1.933 8 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 8 A C 1.655 179.121 177.584 -0.196 0.000 1.175 8 A CA 1.874 53.421 52.037 -0.817 0.000 0.628 8 A CB -0.575 17.674 19.000 -1.252 0.000 0.814 8 A HN 0.936 nan 8.150 nan 0.000 0.444 9 N N -0.120 118.549 118.700 -0.053 0.000 2.449 9 N HA -0.031 4.709 4.740 -0.001 0.000 0.191 9 N C -0.153 175.451 175.510 0.157 0.000 1.161 9 N CA 0.344 53.471 53.050 0.128 0.000 0.863 9 N CB -0.680 37.833 38.487 0.044 0.000 0.980 9 N HN 0.310 nan 8.380 nan 0.000 0.458 10 N N 1.143 119.907 118.700 0.106 0.000 2.500 10 N HA 0.048 4.788 4.740 -0.001 0.000 0.236 10 N C 0.531 175.930 175.510 -0.186 0.000 1.022 10 N CA -0.237 52.805 53.050 -0.014 0.000 0.935 10 N CB 0.841 39.329 38.487 0.001 0.000 1.147 10 N HN 0.259 nan 8.380 nan 0.000 0.512 11 E N 3.011 122.926 120.200 -0.474 0.000 2.110 11 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 11 E C 1.271 177.607 176.600 -0.440 0.000 0.988 11 E CA 1.199 57.017 56.400 -0.969 0.000 0.804 11 E CB 0.097 29.299 29.700 -0.829 0.000 0.745 11 E HN 0.713 nan 8.360 nan 0.000 0.458 12 A N 0.546 123.227 122.820 -0.231 0.000 2.067 12 A HA 0.188 4.507 4.320 -0.001 0.000 0.219 12 A C 1.214 178.752 177.584 -0.078 0.000 1.158 12 A CA 1.257 53.219 52.037 -0.126 0.000 0.661 12 A CB -0.705 18.245 19.000 -0.084 0.000 0.801 12 A HN 0.486 nan 8.150 nan 0.000 0.452 13 G N -1.695 107.072 108.800 -0.055 0.000 2.710 13 G HA2 0.068 4.027 3.960 -0.001 0.000 0.668 13 G HA3 0.068 4.027 3.960 -0.001 0.000 0.668 13 G C -0.585 174.317 174.900 0.003 0.000 1.320 13 G CA -0.039 45.060 45.100 -0.001 0.000 0.860 13 G HN 0.864 nan 8.290 nan 0.000 0.538 14 Q N -0.371 119.439 119.800 0.017 0.000 2.372 14 Q HA 0.590 4.930 4.340 -0.001 0.000 0.259 14 Q C 0.105 176.050 176.000 -0.092 0.000 0.993 14 Q CA -0.608 55.203 55.803 0.013 0.000 0.854 14 Q CB 1.406 30.209 28.738 0.108 0.000 1.231 14 Q HN 1.004 nan 8.270 nan 0.000 0.462 15 V N 4.591 124.448 119.914 -0.095 0.000 2.479 15 V HA 0.226 4.346 4.120 -0.001 0.000 0.281 15 V C 0.833 176.747 176.094 -0.300 0.000 1.031 15 V CA 0.283 62.486 62.300 -0.161 0.000 1.038 15 V CB 0.270 32.038 31.823 -0.092 0.000 0.981 15 V HN 0.950 nan 8.190 nan 0.000 0.478 16 T N 1.484 115.704 114.554 -0.557 0.000 2.862 16 T HA 0.247 4.596 4.350 -0.001 0.000 0.276 16 T C 1.132 175.496 174.700 -0.560 0.000 0.974 16 T CA 0.003 61.458 62.100 -1.075 0.000 0.966 16 T CB 1.453 69.368 68.868 -1.590 0.000 1.072 16 T HN 0.742 nan 8.240 nan 0.000 0.538 17 S N 0.057 115.454 115.700 -0.505 0.000 2.603 17 S HA 0.192 4.661 4.470 -0.001 0.000 0.220 17 S C 0.656 175.211 174.600 -0.076 0.000 0.967 17 S CA -0.514 57.617 58.200 -0.115 0.000 0.920 17 S CB -0.487 62.777 63.200 0.108 0.000 0.773 17 S HN 0.627 nan 8.310 nan 0.000 0.529 18 I N 2.813 123.299 120.570 -0.141 0.000 2.312 18 I HA 0.365 4.534 4.170 -0.001 0.000 0.291 18 I C -0.586 175.518 176.117 -0.021 0.000 1.031 18 I CA -1.065 60.212 61.300 -0.038 0.000 1.293 18 I CB 0.395 38.392 38.000 -0.005 0.000 1.403 18 I HN 0.134 nan 8.210 nan 0.000 0.484 19 I N 7.745 128.319 120.570 0.006 0.000 2.312 19 I HA 0.140 4.310 4.170 -0.001 0.000 0.291 19 I C -0.014 176.136 176.117 0.054 0.000 1.031 19 I CA -0.480 60.836 61.300 0.026 0.000 1.293 19 I CB 0.297 38.300 38.000 0.005 0.000 1.403 19 I HN 0.319 nan 8.210 nan 0.000 0.484 20 Y N 7.638 127.942 120.300 0.007 0.000 2.359 20 Y HA 0.350 4.900 4.550 -0.001 0.000 0.334 20 Y C 0.033 175.944 175.900 0.019 0.000 1.058 20 Y CA 0.017 58.135 58.100 0.031 0.000 1.244 20 Y CB 0.310 38.811 38.460 0.067 0.000 1.187 20 Y HN 0.567 nan 8.280 nan 0.000 0.510 21 N N 7.319 125.727 118.700 -0.486 0.000 2.335 21 N HA 0.330 5.069 4.740 -0.001 0.000 0.304 21 N C -2.942 172.370 175.510 -0.330 0.000 1.135 21 N CA -1.909 50.982 53.050 -0.265 0.000 0.817 21 N CB 1.436 39.817 38.487 -0.177 0.000 1.294 21 N HN 0.399 nan 8.380 nan 0.000 0.497 22 P HA -0.035 nan 4.420 nan 0.000 0.261 22 P C 0.941 178.180 177.300 -0.102 0.000 1.165 22 P CA 1.243 64.320 63.100 -0.039 0.000 0.759 22 P CB 0.132 31.822 31.700 -0.016 0.000 0.772 23 G N 2.269 111.029 108.800 -0.066 0.000 2.234 23 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.260 23 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.260 23 G C 0.125 174.951 174.900 -0.123 0.000 0.987 23 G CA -0.112 44.943 45.100 -0.076 0.000 0.625 23 G HN 0.504 nan 8.290 nan 0.000 0.532 24 D N 0.334 120.555 120.400 -0.299 0.000 2.443 24 D HA 0.417 5.056 4.640 -0.001 0.000 0.239 24 D C 0.464 176.718 176.300 -0.078 0.000 1.136 24 D CA 0.356 54.162 54.000 -0.324 0.000 0.879 24 D CB 1.560 41.922 40.800 -0.729 0.000 1.195 24 D HN 0.210 nan 8.370 nan 0.000 0.443 25 V N 4.114 124.028 119.914 0.001 0.000 2.384 25 V HA 0.393 4.513 4.120 -0.001 0.000 0.287 25 V C 0.360 176.534 176.094 0.134 0.000 1.020 25 V CA -0.767 61.587 62.300 0.090 0.000 0.850 25 V CB 1.087 32.921 31.823 0.018 0.000 0.987 25 V HN 0.355 nan 8.190 nan 0.000 0.436 26 I N 1.579 122.311 120.570 0.270 0.000 2.603 26 I HA 0.822 4.992 4.170 -0.001 0.000 0.300 26 I C -0.286 175.926 176.117 0.158 0.000 1.017 26 I CA -0.277 61.161 61.300 0.230 0.000 1.098 26 I CB 2.560 40.755 38.000 0.325 0.000 1.279 26 I HN 0.413 nan 8.210 nan 0.000 0.437 27 T N 6.284 120.879 114.554 0.069 0.000 2.829 27 T HA 0.689 5.038 4.350 -0.001 0.000 0.280 27 T C -0.351 174.370 174.700 0.035 0.000 0.999 27 T CA -0.360 61.754 62.100 0.024 0.000 0.983 27 T CB 1.426 70.276 68.868 -0.031 0.000 0.968 27 T HN 0.437 nan 8.240 nan 0.000 0.446 28 I N 2.387 122.964 120.570 0.011 0.000 2.569 28 I HA 0.501 4.671 4.170 -0.001 0.000 0.290 28 I C -0.951 175.170 176.117 0.006 0.000 1.088 28 I CA -1.149 60.154 61.300 0.005 0.000 1.047 28 I CB 2.327 40.293 38.000 -0.057 0.000 1.237 28 I HN 0.247 nan 8.210 nan 0.000 0.421 29 V N 4.831 124.756 119.914 0.019 0.000 2.409 29 V HA 0.699 4.819 4.120 -0.001 0.000 0.291 29 V C 0.078 176.163 176.094 -0.015 0.000 1.020 29 V CA -0.463 61.837 62.300 0.001 0.000 0.848 29 V CB 1.566 33.399 31.823 0.015 0.000 0.990 29 V HN 0.826 nan 8.190 nan 0.000 0.430 30 A N 4.132 126.913 122.820 -0.066 0.000 2.330 30 A HA 0.999 5.319 4.320 -0.001 0.000 0.327 30 A C -0.095 177.390 177.584 -0.166 0.000 1.155 30 A CA -0.147 51.829 52.037 -0.102 0.000 0.803 30 A CB 1.513 20.407 19.000 -0.177 0.000 1.208 30 A HN 1.350 nan 8.150 nan 0.000 0.477 31 A N 0.958 123.707 122.820 -0.119 0.000 2.527 31 A HA 1.030 5.349 4.320 -0.001 0.000 0.293 31 A C 0.166 177.709 177.584 -0.069 0.000 1.117 31 A CA -0.067 51.877 52.037 -0.155 0.000 0.723 31 A CB 1.380 20.327 19.000 -0.088 0.000 1.313 31 A HN 2.816 nan 8.150 nan 0.000 0.411 32 G N -1.530 107.140 108.800 -0.217 0.000 2.331 32 G HA2 0.275 4.234 3.960 -0.001 0.000 0.402 32 G HA3 0.275 4.234 3.960 -0.001 0.000 0.402 32 G C -1.686 173.065 174.900 -0.248 0.000 1.275 32 G CA -0.509 44.535 45.100 -0.094 0.000 1.003 32 G HN 1.255 nan 8.290 nan 0.000 0.500 33 W N -0.025 121.458 121.300 0.305 0.000 2.781 33 W HA 0.772 5.432 4.660 -0.001 0.000 0.333 33 W C 0.171 176.728 176.519 0.063 0.000 1.047 33 W CA -0.015 57.459 57.345 0.216 0.000 1.236 33 W CB 2.568 32.072 29.460 0.075 0.000 1.394 33 W HN 1.363 nan 8.180 nan 0.000 0.466 34 A N 1.825 124.842 122.820 0.329 0.000 2.612 34 A HA 0.810 5.130 4.320 -0.001 0.000 0.293 34 A C -1.443 176.321 177.584 0.300 0.000 1.075 34 A CA -0.654 51.408 52.037 0.042 0.000 0.680 34 A CB 2.007 20.685 19.000 -0.536 0.000 1.279 34 A HN 0.344 nan 8.150 nan 0.000 0.411 35 S N -0.820 114.974 115.700 0.156 0.000 2.566 35 S HA 0.620 5.089 4.470 -0.001 0.000 0.298 35 S C -0.449 174.291 174.600 0.232 0.000 1.083 35 S CA -0.279 58.082 58.200 0.269 0.000 0.978 35 S CB 0.833 64.079 63.200 0.076 0.000 1.073 35 S HN 1.320 nan 8.310 nan 0.000 0.491 36 Y N 1.605 122.062 120.300 0.261 0.000 2.625 36 Y HA 0.650 5.199 4.550 -0.001 0.000 0.285 36 Y C 1.118 177.036 175.900 0.029 0.000 1.168 36 Y CA 0.053 58.223 58.100 0.117 0.000 1.250 36 Y CB -0.137 38.308 38.460 -0.025 0.000 1.130 36 Y HN 0.792 nan 8.280 nan 0.000 0.526 37 G N -0.366 108.370 108.800 -0.107 0.000 4.025 37 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.195 37 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.195 37 G C -2.314 172.516 174.900 -0.116 0.000 1.546 37 G CA -0.436 44.615 45.100 -0.081 0.000 1.007 37 G HN 0.287 nan 8.290 nan 0.000 0.388 38 P HA 0.275 nan 4.420 nan 0.000 0.272 38 P C 1.275 178.527 177.300 -0.080 0.000 1.240 38 P CA 1.071 64.118 63.100 -0.089 0.000 0.791 38 P CB 0.619 32.310 31.700 -0.014 0.000 0.978 39 T N -2.556 111.952 114.554 -0.076 0.000 2.881 39 T HA -0.115 4.235 4.350 -0.001 0.000 0.270 39 T C 0.689 175.277 174.700 -0.186 0.000 1.068 39 T CA 0.803 62.840 62.100 -0.105 0.000 1.131 39 T CB -0.578 68.240 68.868 -0.083 0.000 0.871 39 T HN 0.348 nan 8.240 nan 0.000 0.479 40 Q N 1.166 120.811 119.800 -0.259 0.000 2.524 40 Q HA 0.507 4.847 4.340 -0.001 0.000 0.246 40 Q C -0.292 175.263 176.000 -0.742 0.000 1.063 40 Q CA 0.437 55.921 55.803 -0.531 0.000 0.945 40 Q CB 0.466 28.816 28.738 -0.646 0.000 1.292 40 Q HN 0.397 nan 8.270 nan 0.000 0.518 41 K N 0.232 120.122 120.400 -0.850 0.000 2.422 41 K HA 0.480 4.799 4.320 -0.001 0.000 0.251 41 K C -1.329 174.982 176.600 -0.483 0.000 0.933 41 K CA -0.654 55.361 56.287 -0.454 0.000 0.798 41 K CB 1.599 34.022 32.500 -0.128 0.000 1.238 41 K HN 0.482 nan 8.250 nan 0.000 0.428 42 W N 0.607 122.182 121.300 0.457 0.000 2.799 42 W HA 0.420 5.079 4.660 -0.001 0.000 0.349 42 W C 0.379 177.206 176.519 0.513 0.000 1.100 42 W CA -1.043 56.610 57.345 0.514 0.000 1.174 42 W CB 1.746 31.426 29.460 0.365 0.000 1.427 42 W HN 0.739 nan 8.180 nan 0.000 0.547 43 G N 1.031 110.070 108.800 0.400 0.000 2.535 43 G HA2 0.277 4.236 3.960 -0.001 0.000 0.282 43 G HA3 0.277 4.236 3.960 -0.001 0.000 0.282 43 G C -1.907 172.959 174.900 -0.057 0.000 1.350 43 G CA -0.858 44.176 45.100 -0.111 0.000 1.039 43 G HN 0.099 nan 8.290 nan 0.000 0.509 44 P HA -0.064 nan 4.420 nan 0.000 0.221 44 P C 1.470 178.605 177.300 -0.275 0.000 1.145 44 P CA 1.120 63.728 63.100 -0.820 0.000 0.795 44 P CB 0.193 31.444 31.700 -0.748 0.000 0.775 45 Q N -1.326 118.422 119.800 -0.087 0.000 2.389 45 Q HA 0.207 4.546 4.340 -0.001 0.000 0.204 45 Q C 1.192 177.296 176.000 0.173 0.000 0.944 45 Q CA 0.526 56.356 55.803 0.045 0.000 0.908 45 Q CB -0.123 28.670 28.738 0.091 0.000 1.002 45 Q HN 0.196 nan 8.270 nan 0.000 0.493 46 G N 1.608 110.528 108.800 0.200 0.000 2.568 46 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.222 46 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.222 46 G C -1.160 173.755 174.900 0.026 0.000 1.321 46 G CA -0.269 44.934 45.100 0.172 0.000 0.893 46 G HN 0.260 nan 8.290 nan 0.000 0.569 47 D N 0.914 121.111 120.400 -0.338 0.000 2.454 47 D HA 0.374 5.013 4.640 -0.001 0.000 0.225 47 D C 1.885 177.796 176.300 -0.649 0.000 1.081 47 D CA -0.330 53.268 54.000 -0.671 0.000 0.864 47 D CB 0.498 40.614 40.800 -1.140 0.000 1.040 47 D HN 0.649 nan 8.370 nan 0.000 0.517 48 R N 2.383 122.411 120.500 -0.787 0.000 2.328 48 R HA -0.018 4.321 4.340 -0.001 0.000 0.207 48 R C 0.338 176.172 176.300 -0.778 0.000 1.056 48 R CA 0.769 55.972 56.100 -1.496 0.000 1.016 48 R CB 0.163 29.886 30.300 -0.963 0.000 0.872 48 R HN 0.188 nan 8.270 nan 0.000 0.471 49 E N 0.509 120.476 120.200 -0.387 0.000 2.452 49 E HA 0.004 4.353 4.350 -0.001 0.000 0.197 49 E C -0.455 176.084 176.600 -0.102 0.000 1.022 49 E CA 0.259 56.560 56.400 -0.166 0.000 0.890 49 E CB 0.109 29.790 29.700 -0.031 0.000 0.918 49 E HN 0.411 nan 8.360 nan 0.000 0.496 50 H N 1.902 120.818 119.070 -0.258 0.000 2.489 50 H HA 0.219 4.775 4.556 -0.001 0.000 0.322 50 H C -2.160 173.071 175.328 -0.161 0.000 1.091 50 H CA -1.954 53.969 56.048 -0.209 0.000 1.291 50 H CB 0.903 30.451 29.762 -0.357 0.000 1.436 50 H HN -0.164 nan 8.280 nan 0.000 0.480 51 P HA 0.042 nan 4.420 nan 0.000 0.271 51 P C -0.494 176.695 177.300 -0.185 0.000 1.218 51 P CA -0.305 62.647 63.100 -0.247 0.000 0.780 51 P CB 0.716 32.264 31.700 -0.253 0.000 0.901 52 D N 1.735 122.105 120.400 -0.050 0.000 2.339 52 D HA 0.012 4.651 4.640 -0.001 0.000 0.256 52 D C 0.087 176.390 176.300 0.005 0.000 1.214 52 D CA 0.282 54.291 54.000 0.015 0.000 0.877 52 D CB 0.439 41.295 40.800 0.094 0.000 1.111 52 D HN 0.248 nan 8.370 nan 0.000 0.478 53 Q N 2.268 122.074 119.800 0.009 0.000 2.165 53 Q HA 0.342 4.681 4.340 -0.001 0.000 0.245 53 Q C 0.538 176.571 176.000 0.055 0.000 0.841 53 Q CA -0.344 55.466 55.803 0.012 0.000 1.078 53 Q CB 1.147 29.883 28.738 -0.004 0.000 1.169 53 Q HN 0.699 nan 8.270 nan 0.000 0.475 54 G N 1.150 110.023 108.800 0.122 0.000 2.245 54 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.130 54 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.130 54 G C -0.167 174.766 174.900 0.055 0.000 1.040 54 G CA -0.647 44.554 45.100 0.169 0.000 0.713 54 G HN 0.216 nan 8.290 nan 0.000 0.488 55 L N 0.584 121.778 121.223 -0.048 0.000 2.483 55 L HA 0.276 4.615 4.340 -0.001 0.000 0.276 55 L C 2.466 179.106 176.870 -0.383 0.000 1.213 55 L CA 0.078 54.794 54.840 -0.208 0.000 0.843 55 L CB 0.406 42.342 42.059 -0.205 0.000 1.107 55 L HN 0.387 nan 8.230 nan 0.000 0.487 56 I N -0.917 119.532 120.570 -0.201 0.000 2.756 56 I HA -0.061 4.108 4.170 -0.001 0.000 0.262 56 I C 0.826 176.806 176.117 -0.228 0.000 1.225 56 I CA 0.618 61.822 61.300 -0.160 0.000 1.472 56 I CB -0.076 37.911 38.000 -0.021 0.000 1.094 56 I HN 0.455 nan 8.210 nan 0.000 0.454 57 C N 2.283 121.418 119.300 -0.274 0.000 2.356 57 C HA 0.429 4.888 4.460 -0.001 0.000 0.324 57 C C 1.426 176.249 174.990 -0.279 0.000 1.167 57 C CA -0.598 58.279 59.018 -0.235 0.000 1.420 57 C CB 0.107 27.761 27.740 -0.144 0.000 2.036 57 C HN 0.387 nan 8.230 nan 0.000 0.435 58 H N 1.392 120.429 119.070 -0.055 0.000 2.546 58 H HA 0.019 4.574 4.556 -0.001 0.000 0.277 58 H C 0.657 175.930 175.328 -0.091 0.000 1.004 58 H CA 1.002 57.014 56.048 -0.061 0.000 1.231 58 H CB 0.291 30.027 29.762 -0.043 0.000 1.382 58 H HN 0.702 nan 8.280 nan 0.000 0.580 59 D N 0.282 120.664 120.400 -0.030 0.000 2.358 59 D HA 0.327 4.967 4.640 -0.001 0.000 0.224 59 D C 0.334 176.520 176.300 -0.191 0.000 1.123 59 D CA 0.106 54.050 54.000 -0.092 0.000 0.833 59 D CB 0.548 41.310 40.800 -0.063 0.000 0.946 59 D HN 0.243 nan 8.370 nan 0.000 0.505 60 A N -0.091 122.600 122.820 -0.217 0.000 2.539 60 A HA 0.570 4.889 4.320 -0.001 0.000 0.296 60 A C -0.760 176.664 177.584 -0.267 0.000 1.073 60 A CA -0.677 51.178 52.037 -0.303 0.000 0.700 60 A CB 1.086 19.966 19.000 -0.201 0.000 1.296 60 A HN -0.116 nan 8.150 nan 0.000 0.405 61 F N 0.128 120.011 119.950 -0.112 0.000 2.490 61 F HA 0.315 4.842 4.527 -0.001 0.000 0.336 61 F C 1.444 177.100 175.800 -0.241 0.000 1.178 61 F CA -0.645 57.264 58.000 -0.152 0.000 1.301 61 F CB 0.335 39.251 39.000 -0.140 0.000 1.175 61 F HN 0.598 nan 8.300 nan 0.000 0.593 62 C N 2.710 121.955 119.300 -0.092 0.000 2.592 62 C HA 0.399 4.859 4.460 -0.001 0.000 0.408 62 C C 1.281 175.987 174.990 -0.475 0.000 1.436 62 C CA 0.923 59.694 59.018 -0.411 0.000 1.595 62 C CB -1.469 25.864 27.740 -0.678 0.000 2.487 62 C HN 1.165 nan 8.230 nan 0.000 0.610 63 G N 4.121 112.606 108.800 -0.526 0.000 2.176 63 G HA2 0.032 3.991 3.960 -0.001 0.000 0.232 63 G HA3 0.032 3.991 3.960 -0.001 0.000 0.232 63 G C 0.243 175.028 174.900 -0.191 0.000 0.986 63 G CA 0.184 45.002 45.100 -0.471 0.000 0.643 63 G HN 1.699 nan 8.290 nan 0.000 0.522 64 A N -0.095 122.629 122.820 -0.160 0.000 2.386 64 A HA 0.716 5.036 4.320 -0.001 0.000 0.248 64 A C 0.407 177.987 177.584 -0.007 0.000 1.082 64 A CA 0.100 52.112 52.037 -0.041 0.000 0.789 64 A CB 0.728 19.688 19.000 -0.067 0.000 1.025 64 A HN 1.479 nan 8.150 nan 0.000 0.490 65 L N 3.023 124.252 121.223 0.011 0.000 2.360 65 L HA 0.495 4.835 4.340 -0.001 0.000 0.276 65 L C 0.122 176.978 176.870 -0.023 0.000 1.121 65 L CA 0.365 55.247 54.840 0.071 0.000 0.845 65 L CB 0.738 42.790 42.059 -0.012 0.000 1.143 65 L HN 0.745 nan 8.230 nan 0.000 0.452 66 V N 3.747 123.663 119.914 0.003 0.000 3.126 66 V HA 0.766 4.886 4.120 -0.001 0.000 0.314 66 V C -0.367 175.705 176.094 -0.038 0.000 1.138 66 V CA -0.855 61.417 62.300 -0.047 0.000 1.034 66 V CB 1.921 33.709 31.823 -0.058 0.000 1.075 66 V HN 1.002 nan 8.190 nan 0.000 0.442 67 M N 0.723 120.279 119.600 -0.073 0.000 2.631 67 M HA 0.753 5.233 4.480 -0.001 0.000 0.288 67 M C -1.432 174.829 176.300 -0.064 0.000 1.260 67 M CA -0.823 54.432 55.300 -0.075 0.000 0.842 67 M CB 2.690 35.216 32.600 -0.123 0.000 1.743 67 M HN 0.612 nan 8.290 nan 0.000 0.461 68 K N 1.636 122.002 120.400 -0.056 0.000 2.324 68 K HA 0.700 5.020 4.320 -0.001 0.000 0.253 68 K C -1.487 175.087 176.600 -0.044 0.000 0.932 68 K CA -0.488 55.774 56.287 -0.043 0.000 0.799 68 K CB 2.722 35.202 32.500 -0.033 0.000 1.154 68 K HN 0.643 nan 8.250 nan 0.000 0.425 69 I N 2.878 123.431 120.570 -0.028 0.000 2.321 69 I HA 0.243 4.412 4.170 -0.001 0.000 0.291 69 I C 1.076 177.197 176.117 0.006 0.000 0.998 69 I CA 0.014 61.309 61.300 -0.009 0.000 1.227 69 I CB 1.056 39.044 38.000 -0.019 0.000 1.368 69 I HN 0.948 nan 8.210 nan 0.000 0.466 70 G N 6.193 114.999 108.800 0.011 0.000 2.629 70 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.313 70 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.313 70 G C 0.536 175.436 174.900 0.000 0.000 1.217 70 G CA 0.331 45.438 45.100 0.011 0.000 0.994 70 G HN 0.710 nan 8.290 nan 0.000 0.549 71 N N 1.861 120.563 118.700 0.004 0.000 2.376 71 N HA 0.277 5.017 4.740 -0.001 0.000 0.249 71 N C 0.884 176.394 175.510 -0.001 0.000 1.140 71 N CA 0.580 53.630 53.050 -0.001 0.000 0.870 71 N CB 0.303 38.790 38.487 0.001 0.000 1.124 71 N HN 0.781 nan 8.380 nan 0.000 0.505 72 S N -0.709 114.990 115.700 -0.001 0.000 2.624 72 S HA 0.413 4.883 4.470 -0.001 0.000 0.263 72 S C 0.953 175.549 174.600 -0.006 0.000 1.287 72 S CA -0.690 57.508 58.200 -0.002 0.000 0.990 72 S CB 1.544 64.743 63.200 -0.001 0.000 0.950 72 S HN 0.142 nan 8.310 nan 0.000 0.561 73 G N 0.509 109.307 108.800 -0.004 0.000 2.651 73 G HA2 0.451 4.410 3.960 -0.001 0.000 0.260 73 G HA3 0.451 4.410 3.960 -0.001 0.000 0.260 73 G C 0.187 175.078 174.900 -0.015 0.000 1.216 73 G CA -0.293 44.803 45.100 -0.007 0.000 0.913 73 G HN 1.107 nan 8.290 nan 0.000 0.535 74 T N -1.672 112.867 114.554 -0.025 0.000 2.930 74 T HA 0.435 4.785 4.350 -0.001 0.000 0.306 74 T C 0.081 174.758 174.700 -0.038 0.000 1.045 74 T CA -0.047 62.030 62.100 -0.038 0.000 1.134 74 T CB 0.689 69.524 68.868 -0.054 0.000 0.961 74 T HN 0.287 nan 8.240 nan 0.000 0.545 75 I N 3.552 124.091 120.570 -0.051 0.000 2.436 75 I HA 0.359 4.529 4.170 -0.001 0.000 0.289 75 I C -2.468 173.590 176.117 -0.099 0.000 1.010 75 I CA -3.096 58.173 61.300 -0.051 0.000 1.098 75 I CB 2.343 40.326 38.000 -0.027 0.000 1.266 75 I HN 0.401 nan 8.210 nan 0.000 0.434 76 P HA 0.016 nan 4.420 nan 0.000 0.263 76 P C 0.476 177.668 177.300 -0.180 0.000 1.195 76 P CA 0.118 63.141 63.100 -0.130 0.000 0.762 76 P CB 0.821 32.447 31.700 -0.122 0.000 0.799 77 V N 2.208 122.015 119.914 -0.178 0.000 2.581 77 V HA -0.046 4.073 4.120 -0.001 0.000 0.240 77 V C 1.171 177.158 176.094 -0.178 0.000 1.054 77 V CA 0.742 62.913 62.300 -0.214 0.000 1.076 77 V CB -0.934 30.779 31.823 -0.183 0.000 0.748 77 V HN 0.656 nan 8.190 nan 0.000 0.474 78 N N 0.417 119.021 118.700 -0.159 0.000 1.191 78 N HA -0.283 4.457 4.740 -0.001 0.000 0.120 78 N C 1.451 176.844 175.510 -0.196 0.000 0.826 78 N CA 2.605 55.559 53.050 -0.160 0.000 0.876 78 N CB -1.343 37.071 38.487 -0.121 0.000 1.050 78 N HN 0.558 nan 8.380 nan 0.000 0.603 79 T N -1.454 113.002 114.554 -0.163 0.000 3.098 79 T HA 0.382 4.731 4.350 -0.001 0.000 0.266 79 T C 1.019 175.646 174.700 -0.122 0.000 1.145 79 T CA 1.665 63.667 62.100 -0.164 0.000 1.092 79 T CB -0.383 68.414 68.868 -0.119 0.000 0.908 79 T HN 1.298 nan 8.240 nan 0.000 0.526 80 G N 0.059 108.789 108.800 -0.117 0.000 2.359 80 G HA2 0.353 4.313 3.960 -0.001 0.000 0.303 80 G HA3 0.353 4.313 3.960 -0.001 0.000 0.303 80 G C -2.150 172.690 174.900 -0.100 0.000 1.293 80 G CA -0.992 44.050 45.100 -0.096 0.000 0.964 80 G HN 0.437 nan 8.290 nan 0.000 0.531 81 L N -0.364 120.809 121.223 -0.084 0.000 2.436 81 L HA 0.649 4.988 4.340 -0.001 0.000 0.268 81 L C -1.142 175.802 176.870 0.123 0.000 0.974 81 L CA -0.657 54.138 54.840 -0.075 0.000 0.826 81 L CB 2.416 44.235 42.059 -0.400 0.000 1.291 81 L HN 0.568 nan 8.230 nan 0.000 0.406 82 F N 3.862 123.854 119.950 0.070 0.000 2.332 82 F HA 0.475 5.001 4.527 -0.001 0.000 0.368 82 F C 0.586 176.479 175.800 0.155 0.000 1.110 82 F CA -0.446 57.610 58.000 0.093 0.000 1.087 82 F CB 0.385 39.422 39.000 0.063 0.000 1.235 82 F HN 0.469 nan 8.300 nan 0.000 0.470 83 R N 3.842 124.188 120.500 -0.256 0.000 3.059 83 R HA -0.267 4.073 4.340 -0.001 0.000 0.251 83 R C -1.594 174.769 176.300 0.105 0.000 0.886 83 R CA 0.749 56.741 56.100 -0.179 0.000 0.634 83 R CB -1.317 28.727 30.300 -0.427 0.000 1.282 83 R HN 0.717 nan 8.270 nan 0.000 0.487 84 W N 1.622 122.910 121.300 -0.019 0.000 2.632 84 W HA 0.567 5.227 4.660 -0.001 0.000 0.328 84 W C -0.756 175.800 176.519 0.061 0.000 1.044 84 W CA -0.655 56.705 57.345 0.026 0.000 1.225 84 W CB 1.300 30.773 29.460 0.022 0.000 1.396 84 W HN -0.016 nan 8.180 nan 0.000 0.499 85 V N 5.752 125.333 119.914 -0.554 0.000 2.604 85 V HA 0.734 4.854 4.120 -0.001 0.000 0.305 85 V C 0.400 175.800 176.094 -1.157 0.000 1.043 85 V CA -1.058 60.958 62.300 -0.473 0.000 0.888 85 V CB 0.872 32.556 31.823 -0.231 0.000 0.995 85 V HN 0.765 nan 8.190 nan 0.000 0.429 86 A N 5.817 128.096 122.820 -0.902 0.000 2.287 86 A HA 0.787 5.107 4.320 -0.001 0.000 0.273 86 A C -2.290 175.016 177.584 -0.462 0.000 1.091 86 A CA -1.217 50.234 52.037 -0.977 0.000 0.817 86 A CB -0.302 18.203 19.000 -0.826 0.000 1.069 86 A HN 0.717 nan 8.150 nan 0.000 0.492 87 P HA 0.088 nan 4.420 nan 0.000 0.269 87 P C -0.407 176.834 177.300 -0.098 0.000 1.217 87 P CA -0.341 62.662 63.100 -0.161 0.000 0.783 87 P CB 0.268 31.913 31.700 -0.091 0.000 0.898 88 N N 1.359 120.021 118.700 -0.064 0.000 2.416 88 N HA -0.015 4.724 4.740 -0.001 0.000 0.246 88 N C 0.368 175.870 175.510 -0.014 0.000 1.260 88 N CA 0.448 53.481 53.050 -0.028 0.000 0.897 88 N CB -0.784 37.688 38.487 -0.026 0.000 1.110 88 N HN 0.419 nan 8.380 nan 0.000 0.439 89 N N -2.289 116.415 118.700 0.006 0.000 2.800 89 N HA -0.181 4.559 4.740 -0.001 0.000 0.250 89 N C -1.332 174.190 175.510 0.019 0.000 1.078 89 N CA 0.271 53.329 53.050 0.013 0.000 0.804 89 N CB -0.967 37.522 38.487 0.003 0.000 1.135 89 N HN 0.123 nan 8.380 nan 0.000 0.565 90 V N 1.215 121.144 119.914 0.025 0.000 2.384 90 V HA 0.519 4.639 4.120 -0.001 0.000 0.287 90 V C 0.176 176.331 176.094 0.102 0.000 1.020 90 V CA -0.168 62.146 62.300 0.023 0.000 0.850 90 V CB 1.476 33.277 31.823 -0.036 0.000 0.987 90 V HN 0.262 nan 8.190 nan 0.000 0.436 91 Q N 3.961 123.828 119.800 0.110 0.000 2.578 91 Q HA 0.796 5.135 4.340 -0.001 0.000 0.284 91 Q C -0.375 175.697 176.000 0.119 0.000 0.960 91 Q CA -0.395 55.522 55.803 0.191 0.000 0.809 91 Q CB 2.363 31.191 28.738 0.150 0.000 1.462 91 Q HN 1.211 nan 8.270 nan 0.000 0.392 92 G N -0.027 108.851 108.800 0.131 0.000 2.343 92 G HA2 0.399 4.358 3.960 -0.001 0.000 0.562 92 G HA3 0.399 4.358 3.960 -0.001 0.000 0.562 92 G C -1.052 173.885 174.900 0.061 0.000 1.269 92 G CA -0.388 44.753 45.100 0.068 0.000 1.011 92 G HN 1.279 nan 8.290 nan 0.000 0.498 93 A N -0.529 122.300 122.820 0.016 0.000 2.477 93 A HA 0.592 4.912 4.320 -0.001 0.000 0.246 93 A C 0.682 178.247 177.584 -0.032 0.000 1.078 93 A CA 0.188 52.215 52.037 -0.017 0.000 0.770 93 A CB -0.122 18.851 19.000 -0.046 0.000 1.011 93 A HN 1.100 nan 8.150 nan 0.000 0.494 94 I N 2.245 122.779 120.570 -0.062 0.000 2.396 94 I HA 0.178 4.347 4.170 -0.001 0.000 0.289 94 I C 0.294 176.312 176.117 -0.165 0.000 1.056 94 I CA 0.441 61.683 61.300 -0.097 0.000 1.365 94 I CB 1.025 38.966 38.000 -0.098 0.000 1.407 94 I HN 0.561 nan 8.210 nan 0.000 0.509 95 T N 7.432 121.912 114.554 -0.124 0.000 2.823 95 T HA 0.574 4.924 4.350 -0.001 0.000 0.279 95 T C -0.205 174.437 174.700 -0.096 0.000 0.998 95 T CA -0.563 61.462 62.100 -0.124 0.000 0.994 95 T CB 1.180 70.000 68.868 -0.078 0.000 0.960 95 T HN 0.267 nan 8.240 nan 0.000 0.448 96 L N 4.144 125.318 121.223 -0.081 0.000 2.295 96 L HA 0.665 5.004 4.340 -0.001 0.000 0.285 96 L C -0.606 176.300 176.870 0.060 0.000 1.035 96 L CA -0.816 54.021 54.840 -0.005 0.000 0.806 96 L CB 1.018 43.098 42.059 0.035 0.000 1.214 96 L HN 0.512 nan 8.230 nan 0.000 0.426 97 I N 1.832 122.459 120.570 0.094 0.000 2.647 97 I HA 0.280 4.450 4.170 -0.001 0.000 0.295 97 I C -0.924 175.345 176.117 0.254 0.000 1.078 97 I CA -0.823 60.568 61.300 0.151 0.000 1.048 97 I CB 2.065 40.118 38.000 0.089 0.000 1.239 97 I HN 0.334 nan 8.210 nan 0.000 0.421 98 Y N 4.449 124.877 120.300 0.212 0.000 2.377 98 Y HA 0.194 4.743 4.550 -0.001 0.000 0.330 98 Y C 0.481 176.498 175.900 0.195 0.000 1.108 98 Y CA -0.103 58.135 58.100 0.230 0.000 1.308 98 Y CB 0.479 39.069 38.460 0.217 0.000 1.216 98 Y HN 0.515 nan 8.280 nan 0.000 0.518 99 N N 5.198 123.702 118.700 -0.328 0.000 2.399 99 N HA 0.097 4.836 4.740 -0.001 0.000 0.259 99 N C -1.218 174.036 175.510 -0.427 0.000 1.160 99 N CA 0.362 53.242 53.050 -0.284 0.000 0.946 99 N CB -0.042 38.289 38.487 -0.260 0.000 1.156 99 N HN 0.719 nan 8.380 nan 0.000 0.489 100 D N 1.031 121.262 120.400 -0.282 0.000 2.744 100 D HA 0.362 5.001 4.640 -0.001 0.000 0.304 100 D C -1.053 175.150 176.300 -0.162 0.000 1.179 100 D CA -0.474 53.288 54.000 -0.398 0.000 1.024 100 D CB 1.638 41.904 40.800 -0.890 0.000 1.453 100 D HN 0.027 nan 8.370 nan 0.000 0.529 101 V N 2.313 122.156 119.914 -0.119 0.000 2.461 101 V HA 0.311 4.430 4.120 -0.001 0.000 0.275 101 V C -1.993 174.195 176.094 0.156 0.000 1.047 101 V CA -1.353 60.959 62.300 0.020 0.000 0.955 101 V CB 1.112 32.947 31.823 0.019 0.000 0.988 101 V HN 0.431 nan 8.190 nan 0.000 0.471 102 P HA 0.104 nan 4.420 nan 0.000 0.258 102 P C 0.974 178.376 177.300 0.170 0.000 1.172 102 P CA 1.670 64.890 63.100 0.201 0.000 0.762 102 P CB 0.261 32.024 31.700 0.104 0.000 0.764 103 G N 2.595 111.517 108.800 0.204 0.000 2.213 103 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.236 103 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.236 103 G C 0.659 175.661 174.900 0.171 0.000 0.991 103 G CA 0.379 45.568 45.100 0.148 0.000 0.629 103 G HN 0.655 nan 8.290 nan 0.000 0.517 104 T N -2.731 111.954 114.554 0.219 0.000 3.176 104 T HA 0.457 4.806 4.350 -0.001 0.000 0.263 104 T C 1.340 176.125 174.700 0.142 0.000 1.021 104 T CA 0.421 62.606 62.100 0.142 0.000 0.905 104 T CB -0.089 68.826 68.868 0.077 0.000 1.057 104 T HN 0.256 nan 8.240 nan 0.000 0.558 105 Y N 1.552 121.899 120.300 0.078 0.000 2.519 105 Y HA 0.333 4.882 4.550 -0.001 0.000 0.287 105 Y C 2.542 178.474 175.900 0.054 0.000 1.128 105 Y CA 0.138 58.290 58.100 0.085 0.000 1.282 105 Y CB -0.442 38.063 38.460 0.075 0.000 1.027 105 Y HN 0.420 nan 8.280 nan 0.000 0.551 106 G N 1.130 110.040 108.800 0.183 0.000 2.469 106 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.220 106 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.220 106 G C 1.436 176.379 174.900 0.071 0.000 1.136 106 G CA 1.426 46.590 45.100 0.106 0.000 0.759 106 G HN 0.497 nan 8.290 nan 0.000 0.562 107 N N 0.597 119.337 118.700 0.067 0.000 2.336 107 N HA 0.029 4.768 4.740 -0.001 0.000 0.189 107 N C -0.030 175.492 175.510 0.021 0.000 1.113 107 N CA -0.311 52.762 53.050 0.038 0.000 0.858 107 N CB -0.405 38.104 38.487 0.037 0.000 0.970 107 N HN 0.087 nan 8.380 nan 0.000 0.471 108 N N 0.809 119.525 118.700 0.027 0.000 2.482 108 N HA 0.187 4.927 4.740 -0.001 0.000 0.260 108 N C -0.123 175.347 175.510 -0.067 0.000 1.236 108 N CA -0.017 53.022 53.050 -0.020 0.000 0.938 108 N CB 1.025 39.485 38.487 -0.045 0.000 1.128 108 N HN 0.441 nan 8.380 nan 0.000 0.448 109 S N -1.347 114.283 115.700 -0.117 0.000 2.579 109 S HA 0.852 5.321 4.470 -0.001 0.000 0.272 109 S C 0.022 174.521 174.600 -0.169 0.000 1.141 109 S CA -0.084 58.047 58.200 -0.115 0.000 0.843 109 S CB 1.550 64.711 63.200 -0.066 0.000 1.122 109 S HN 1.030 nan 8.310 nan 0.000 0.468 110 G N 0.741 109.456 108.800 -0.143 0.000 2.698 110 G HA2 0.377 4.337 3.960 -0.001 0.000 0.225 110 G HA3 0.377 4.337 3.960 -0.001 0.000 0.225 110 G C -0.292 174.456 174.900 -0.255 0.000 1.345 110 G CA 0.155 45.169 45.100 -0.142 0.000 0.871 110 G HN 2.522 nan 8.290 nan 0.000 0.540 111 S N -1.644 113.896 115.700 -0.266 0.000 2.587 111 S HA 0.779 5.248 4.470 -0.001 0.000 0.269 111 S C -1.304 173.128 174.600 -0.279 0.000 1.154 111 S CA -0.890 57.119 58.200 -0.319 0.000 0.824 111 S CB 1.786 64.916 63.200 -0.117 0.000 1.118 111 S HN 1.450 nan 8.310 nan 0.000 0.462 112 F N 1.520 121.503 119.950 0.054 0.000 2.443 112 F HA 0.711 5.237 4.527 -0.001 0.000 0.335 112 F C 0.895 176.721 175.800 0.044 0.000 1.104 112 F CA -1.042 56.988 58.000 0.050 0.000 1.013 112 F CB 1.927 40.977 39.000 0.083 0.000 1.136 112 F HN 0.682 nan 8.300 nan 0.000 0.470 113 S N 2.803 118.641 115.700 0.230 0.000 2.452 113 S HA 0.703 5.172 4.470 -0.001 0.000 0.284 113 S C -0.908 173.750 174.600 0.097 0.000 1.171 113 S CA -0.420 57.843 58.200 0.107 0.000 1.064 113 S CB 0.104 63.334 63.200 0.049 0.000 0.967 113 S HN 0.379 nan 8.310 nan 0.000 0.484 114 V N 6.344 126.318 119.914 0.099 0.000 2.656 114 V HA 0.535 4.655 4.120 -0.001 0.000 0.307 114 V C -0.260 175.890 176.094 0.093 0.000 1.051 114 V CA -1.074 61.311 62.300 0.141 0.000 0.893 114 V CB 1.967 33.960 31.823 0.284 0.000 0.999 114 V HN 0.843 nan 8.190 nan 0.000 0.426 115 N N 3.933 122.684 118.700 0.086 0.000 2.321 115 N HA 0.722 5.461 4.740 -0.001 0.000 0.299 115 N C -1.362 174.242 175.510 0.158 0.000 1.048 115 N CA -0.457 52.643 53.050 0.084 0.000 0.836 115 N CB 2.854 41.355 38.487 0.024 0.000 1.269 115 N HN 0.539 nan 8.380 nan 0.000 0.486 116 I N 0.662 121.371 120.570 0.232 0.000 2.499 116 I HA 0.474 4.644 4.170 -0.001 0.000 0.288 116 I C 0.141 176.354 176.117 0.160 0.000 1.048 116 I CA -0.775 60.642 61.300 0.196 0.000 1.062 116 I CB 2.291 40.431 38.000 0.232 0.000 1.238 116 I HN 0.439 nan 8.210 nan 0.000 0.426 117 G N 4.526 113.389 108.800 0.106 0.000 2.620 117 G HA2 0.569 4.528 3.960 -0.001 0.000 0.301 117 G HA3 0.569 4.528 3.960 -0.001 0.000 0.301 117 G C -1.375 173.565 174.900 0.066 0.000 1.347 117 G CA -0.703 44.445 45.100 0.079 0.000 0.971 117 G HN 0.441 nan 8.290 nan 0.000 0.488 118 K N 1.080 121.510 120.400 0.050 0.000 2.143 118 K HA 0.432 4.752 4.320 -0.001 0.000 0.272 118 K C -0.894 175.710 176.600 0.007 0.000 1.001 118 K CA -0.625 55.680 56.287 0.030 0.000 0.915 118 K CB 1.354 33.858 32.500 0.008 0.000 1.047 118 K HN 0.404 nan 8.250 nan 0.000 0.458 119 D N 1.120 121.517 120.400 -0.004 0.000 2.392 119 D HA 0.047 4.686 4.640 -0.001 0.000 0.246 119 D C -0.399 175.885 176.300 -0.027 0.000 1.013 119 D CA -0.590 53.395 54.000 -0.026 0.000 0.993 119 D CB 1.085 41.852 40.800 -0.054 0.000 1.219 119 D HN 0.400 nan 8.370 nan 0.000 0.538 120 Q N 0.424 120.206 119.800 -0.031 0.000 2.330 120 Q HA 0.285 4.625 4.340 -0.001 0.000 0.279 120 Q C -0.566 175.418 176.000 -0.027 0.000 1.024 120 Q CA 0.263 56.051 55.803 -0.025 0.000 0.900 120 Q CB 0.668 29.394 28.738 -0.020 0.000 1.221 120 Q HN 0.380 nan 8.270 nan 0.000 0.396 121 S N 0.000 115.685 115.700 -0.025 0.000 2.498 121 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 121 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 121 S CB 0.000 63.178 63.200 -0.038 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517