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 2vxj_1_W 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 0.000 177.710 177.584 0.211 0.000 1.274 1 A CA 0.000 52.115 52.037 0.130 0.000 0.836 1 A CB 0.000 19.047 19.000 0.077 0.000 0.831 2 W N 2.341 123.655 121.300 0.023 0.000 2.785 2 W HA 0.723 5.383 4.660 -0.000 0.000 0.333 2 W C -0.685 175.849 176.519 0.024 0.000 1.062 2 W CA -0.332 57.027 57.345 0.024 0.000 1.233 2 W CB 1.582 31.058 29.460 0.027 0.000 1.413 2 W HN 0.768 nan 8.180 nan 0.000 0.489 3 K N 4.668 124.613 120.400 -0.759 0.000 2.426 3 K HA 0.771 5.091 4.320 -0.000 0.000 0.254 3 K C -0.367 175.376 176.600 -1.428 0.000 0.936 3 K CA -0.530 55.242 56.287 -0.859 0.000 0.801 3 K CB 1.490 33.754 32.500 -0.394 0.000 1.139 3 K HN 0.779 nan 8.250 nan 0.000 0.424 4 G N 2.111 110.051 108.800 -1.434 0.000 2.561 4 G HA2 0.255 4.215 3.960 -0.000 0.000 0.310 4 G HA3 0.255 4.215 3.960 -0.000 0.000 0.310 4 G C -1.574 173.199 174.900 -0.213 0.000 1.292 4 G CA -0.588 44.034 45.100 -0.797 0.000 0.811 4 G HN 0.473 nan 8.290 nan 0.000 0.482 5 E N -0.578 119.645 120.200 0.038 0.000 2.207 5 E HA 0.541 4.891 4.350 -0.000 0.000 0.270 5 E C -1.019 175.711 176.600 0.215 0.000 0.927 5 E CA -0.705 55.766 56.400 0.117 0.000 0.799 5 E CB 2.801 32.535 29.700 0.057 0.000 1.172 5 E HN 0.210 nan 8.360 nan 0.000 0.404 6 V N 3.594 123.628 119.914 0.201 0.000 2.326 6 V HA 0.250 4.370 4.120 -0.000 0.000 0.281 6 V C 0.227 176.349 176.094 0.047 0.000 1.015 6 V CA -0.655 61.752 62.300 0.178 0.000 0.823 6 V CB 0.835 32.814 31.823 0.260 0.000 1.009 6 V HN 0.534 nan 8.190 nan 0.000 0.436 7 L N 3.630 124.865 121.223 0.020 0.000 2.410 7 L HA 0.246 4.586 4.340 -0.000 0.000 0.273 7 L C 1.827 178.627 176.870 -0.117 0.000 1.152 7 L CA 0.107 54.908 54.840 -0.065 0.000 0.855 7 L CB 1.252 43.299 42.059 -0.021 0.000 1.129 7 L HN 0.806 nan 8.230 nan 0.000 0.463 8 A N 3.404 125.999 122.820 -0.374 0.000 1.978 8 A HA -0.201 4.118 4.320 -0.000 0.000 0.220 8 A C 1.684 179.205 177.584 -0.105 0.000 1.170 8 A CA 1.919 53.509 52.037 -0.746 0.000 0.636 8 A CB -0.517 17.726 19.000 -1.262 0.000 0.810 8 A HN 0.934 nan 8.150 nan 0.000 0.448 9 N N -0.358 118.342 118.700 -0.001 0.000 2.398 9 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 9 N C -0.056 175.559 175.510 0.174 0.000 1.122 9 N CA 0.134 53.285 53.050 0.168 0.000 0.866 9 N CB -0.676 37.853 38.487 0.071 0.000 0.970 9 N HN 0.241 nan 8.380 nan 0.000 0.462 10 N N 1.794 120.571 118.700 0.129 0.000 2.605 10 N HA -0.007 4.733 4.740 -0.000 0.000 0.258 10 N C 0.692 176.145 175.510 -0.094 0.000 1.156 10 N CA 0.001 53.071 53.050 0.033 0.000 1.008 10 N CB 0.325 38.836 38.487 0.039 0.000 1.354 10 N HN 0.356 nan 8.380 nan 0.000 0.509 11 E N 2.486 122.476 120.200 -0.350 0.000 2.110 11 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 11 E C 1.304 177.631 176.600 -0.455 0.000 0.988 11 E CA 1.194 57.048 56.400 -0.910 0.000 0.804 11 E CB 0.123 29.326 29.700 -0.830 0.000 0.745 11 E HN 0.646 nan 8.360 nan 0.000 0.458 12 A N 0.448 123.129 122.820 -0.231 0.000 2.066 12 A HA 0.220 4.540 4.320 -0.000 0.000 0.218 12 A C 1.125 178.655 177.584 -0.090 0.000 1.157 12 A CA 1.196 53.152 52.037 -0.135 0.000 0.670 12 A CB -0.532 18.417 19.000 -0.085 0.000 0.804 12 A HN 0.472 nan 8.150 nan 0.000 0.453 13 G N -1.721 107.038 108.800 -0.067 0.000 2.619 13 G HA2 0.123 4.083 3.960 -0.000 0.000 0.686 13 G HA3 0.123 4.083 3.960 -0.000 0.000 0.686 13 G C -0.683 174.213 174.900 -0.006 0.000 1.256 13 G CA -0.142 44.948 45.100 -0.018 0.000 0.826 13 G HN 0.691 nan 8.290 nan 0.000 0.619 14 Q N -0.069 119.738 119.800 0.010 0.000 2.421 14 Q HA 0.571 4.911 4.340 -0.000 0.000 0.242 14 Q C 0.296 176.236 176.000 -0.100 0.000 1.024 14 Q CA -0.484 55.325 55.803 0.010 0.000 0.891 14 Q CB 1.296 30.094 28.738 0.100 0.000 1.222 14 Q HN 1.410 nan 8.270 nan 0.000 0.483 15 V N 4.833 124.689 119.914 -0.097 0.000 2.655 15 V HA 0.335 4.454 4.120 -0.000 0.000 0.300 15 V C 0.176 176.078 176.094 -0.321 0.000 1.044 15 V CA 0.691 62.890 62.300 -0.169 0.000 1.095 15 V CB 0.838 32.605 31.823 -0.094 0.000 0.952 15 V HN 1.040 nan 8.190 nan 0.000 0.485 16 T N 2.434 116.652 114.554 -0.561 0.000 2.910 16 T HA 0.359 4.709 4.350 -0.000 0.000 0.279 16 T C 1.003 175.405 174.700 -0.496 0.000 0.989 16 T CA 0.023 61.465 62.100 -1.097 0.000 0.968 16 T CB 1.390 69.364 68.868 -1.489 0.000 1.135 16 T HN 0.881 nan 8.240 nan 0.000 0.562 17 S N -0.508 114.974 115.700 -0.364 0.000 2.593 17 S HA 0.207 4.677 4.470 -0.000 0.000 0.217 17 S C 0.648 175.234 174.600 -0.023 0.000 0.966 17 S CA -0.545 57.641 58.200 -0.023 0.000 0.914 17 S CB -0.451 62.864 63.200 0.192 0.000 0.776 17 S HN 0.610 nan 8.310 nan 0.000 0.523 18 I N 3.614 124.128 120.570 -0.093 0.000 2.337 18 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 18 I C -0.305 175.808 176.117 -0.007 0.000 1.046 18 I CA -0.876 60.416 61.300 -0.014 0.000 1.324 18 I CB 0.333 38.339 38.000 0.010 0.000 1.409 18 I HN 0.189 nan 8.210 nan 0.000 0.494 19 I N 7.562 128.143 120.570 0.018 0.000 2.307 19 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 19 I C -0.057 176.093 176.117 0.055 0.000 1.021 19 I CA -0.914 60.407 61.300 0.034 0.000 1.224 19 I CB 0.148 38.155 38.000 0.011 0.000 1.376 19 I HN 0.408 nan 8.210 nan 0.000 0.470 20 Y N 7.756 128.065 120.300 0.014 0.000 2.537 20 Y HA 0.170 4.719 4.550 -0.000 0.000 0.339 20 Y C 0.267 176.180 175.900 0.021 0.000 1.066 20 Y CA 0.393 58.516 58.100 0.038 0.000 1.357 20 Y CB 0.246 38.753 38.460 0.079 0.000 1.175 20 Y HN 0.519 nan 8.280 nan 0.000 0.525 21 N N 7.568 125.977 118.700 -0.485 0.000 2.384 21 N HA 0.332 5.072 4.740 -0.000 0.000 0.301 21 N C -2.881 172.394 175.510 -0.393 0.000 1.133 21 N CA -1.914 50.968 53.050 -0.279 0.000 0.853 21 N CB 1.408 39.782 38.487 -0.189 0.000 1.241 21 N HN 0.379 nan 8.380 nan 0.000 0.502 22 P HA -0.019 nan 4.420 nan 0.000 0.261 22 P C 0.873 178.092 177.300 -0.135 0.000 1.165 22 P CA 1.172 64.229 63.100 -0.071 0.000 0.759 22 P CB 0.205 31.888 31.700 -0.028 0.000 0.772 23 G N 1.977 110.718 108.800 -0.098 0.000 2.205 23 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.261 23 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.261 23 G C 0.071 174.881 174.900 -0.149 0.000 0.980 23 G CA -0.159 44.880 45.100 -0.102 0.000 0.632 23 G HN 0.501 nan 8.290 nan 0.000 0.533 24 D N 0.273 120.473 120.400 -0.334 0.000 2.414 24 D HA 0.467 5.107 4.640 -0.000 0.000 0.242 24 D C 0.508 176.761 176.300 -0.080 0.000 1.129 24 D CA 0.164 53.959 54.000 -0.341 0.000 0.885 24 D CB 1.662 42.030 40.800 -0.719 0.000 1.198 24 D HN 0.190 nan 8.370 nan 0.000 0.437 25 V N 3.699 123.606 119.914 -0.011 0.000 2.459 25 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 25 V C 0.412 176.580 176.094 0.124 0.000 1.029 25 V CA -0.714 61.626 62.300 0.067 0.000 0.874 25 V CB 1.184 33.003 31.823 -0.006 0.000 0.985 25 V HN 0.391 nan 8.190 nan 0.000 0.438 26 I N 1.316 122.035 120.570 0.248 0.000 3.002 26 I HA 0.878 5.048 4.170 -0.000 0.000 0.310 26 I C -0.533 175.680 176.117 0.159 0.000 1.087 26 I CA -0.410 61.021 61.300 0.219 0.000 1.017 26 I CB 2.869 41.061 38.000 0.320 0.000 1.226 26 I HN 0.448 nan 8.210 nan 0.000 0.443 27 T N 4.758 119.367 114.554 0.093 0.000 2.886 27 T HA 0.663 5.013 4.350 -0.000 0.000 0.292 27 T C -0.544 174.199 174.700 0.073 0.000 1.012 27 T CA -0.343 61.795 62.100 0.064 0.000 0.982 27 T CB 1.558 70.432 68.868 0.010 0.000 1.018 27 T HN 0.435 nan 8.240 nan 0.000 0.451 28 I N 2.458 123.060 120.570 0.054 0.000 2.545 28 I HA 0.609 4.779 4.170 -0.000 0.000 0.292 28 I C -0.905 175.234 176.117 0.036 0.000 1.040 28 I CA -1.199 60.124 61.300 0.039 0.000 1.068 28 I CB 2.265 40.252 38.000 -0.023 0.000 1.251 28 I HN 0.249 nan 8.210 nan 0.000 0.424 29 V N 4.584 124.524 119.914 0.042 0.000 2.483 29 V HA 0.728 4.848 4.120 -0.000 0.000 0.297 29 V C -0.085 176.012 176.094 0.004 0.000 1.027 29 V CA -0.495 61.816 62.300 0.019 0.000 0.855 29 V CB 1.624 33.466 31.823 0.032 0.000 0.995 29 V HN 0.838 nan 8.190 nan 0.000 0.424 30 A N 3.811 126.602 122.820 -0.048 0.000 2.342 30 A HA 1.027 5.346 4.320 -0.000 0.000 0.323 30 A C -0.198 177.305 177.584 -0.135 0.000 1.125 30 A CA -0.134 51.856 52.037 -0.079 0.000 0.785 30 A CB 1.698 20.597 19.000 -0.170 0.000 1.221 30 A HN 1.481 nan 8.150 nan 0.000 0.463 31 A N 0.792 123.563 122.820 -0.081 0.000 2.566 31 A HA 1.029 5.349 4.320 -0.000 0.000 0.292 31 A C 0.177 177.760 177.584 -0.002 0.000 1.112 31 A CA -0.007 51.961 52.037 -0.115 0.000 0.707 31 A CB 1.246 20.203 19.000 -0.073 0.000 1.302 31 A HN 2.849 nan 8.150 nan 0.000 0.409 32 G N -1.504 107.204 108.800 -0.153 0.000 2.331 32 G HA2 0.239 4.199 3.960 -0.000 0.000 0.479 32 G HA3 0.239 4.199 3.960 -0.000 0.000 0.479 32 G C -1.570 173.225 174.900 -0.175 0.000 1.262 32 G CA -0.383 44.669 45.100 -0.079 0.000 1.029 32 G HN 1.353 nan 8.290 nan 0.000 0.487 33 W N -0.006 121.453 121.300 0.264 0.000 2.781 33 W HA 0.762 5.422 4.660 -0.000 0.000 0.333 33 W C 0.161 176.680 176.519 -0.000 0.000 1.047 33 W CA -0.047 57.409 57.345 0.186 0.000 1.236 33 W CB 2.539 32.042 29.460 0.072 0.000 1.394 33 W HN 1.308 nan 8.180 nan 0.000 0.466 34 A N 1.848 124.826 122.820 0.264 0.000 2.572 34 A HA 0.830 5.150 4.320 -0.000 0.000 0.295 34 A C -1.308 176.439 177.584 0.271 0.000 1.072 34 A CA -0.675 51.350 52.037 -0.020 0.000 0.691 34 A CB 2.062 20.693 19.000 -0.615 0.000 1.291 34 A HN 0.368 nan 8.150 nan 0.000 0.404 35 S N -0.662 115.117 115.700 0.132 0.000 2.566 35 S HA 0.587 5.057 4.470 -0.000 0.000 0.298 35 S C -0.191 174.552 174.600 0.238 0.000 1.083 35 S CA -0.331 58.039 58.200 0.284 0.000 0.978 35 S CB 0.790 64.046 63.200 0.093 0.000 1.073 35 S HN 1.273 nan 8.310 nan 0.000 0.491 36 Y N 1.847 122.327 120.300 0.300 0.000 2.493 36 Y HA 0.625 5.175 4.550 -0.000 0.000 0.275 36 Y C 1.179 177.111 175.900 0.053 0.000 1.183 36 Y CA 0.126 58.332 58.100 0.178 0.000 1.258 36 Y CB -0.171 38.309 38.460 0.033 0.000 1.108 36 Y HN 0.796 nan 8.280 nan 0.000 0.521 37 G N -0.586 108.097 108.800 -0.195 0.000 4.220 37 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.197 37 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.197 37 G C -2.207 172.586 174.900 -0.177 0.000 1.518 37 G CA -0.396 44.608 45.100 -0.160 0.000 0.955 37 G HN 0.278 nan 8.290 nan 0.000 0.353 38 P HA 0.249 nan 4.420 nan 0.000 0.271 38 P C 1.203 178.446 177.300 -0.094 0.000 1.238 38 P CA 1.215 64.237 63.100 -0.130 0.000 0.794 38 P CB 0.462 32.130 31.700 -0.055 0.000 0.959 39 T N -3.084 111.417 114.554 -0.088 0.000 2.942 39 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 39 T C 0.915 175.510 174.700 -0.176 0.000 1.062 39 T CA 0.272 62.307 62.100 -0.108 0.000 1.139 39 T CB -0.485 68.329 68.868 -0.089 0.000 0.883 39 T HN 0.516 nan 8.240 nan 0.000 0.468 40 Q N 1.750 121.402 119.800 -0.245 0.000 2.524 40 Q HA 0.333 4.672 4.340 -0.000 0.000 0.246 40 Q C -0.677 174.940 176.000 -0.640 0.000 1.063 40 Q CA 0.124 55.632 55.803 -0.492 0.000 0.945 40 Q CB 0.902 29.258 28.738 -0.636 0.000 1.292 40 Q HN 0.339 nan 8.270 nan 0.000 0.518 41 K N 0.171 120.137 120.400 -0.724 0.000 2.435 41 K HA 0.562 4.881 4.320 -0.000 0.000 0.251 41 K C -1.119 175.286 176.600 -0.324 0.000 0.954 41 K CA -0.630 55.469 56.287 -0.313 0.000 0.820 41 K CB 1.865 34.338 32.500 -0.045 0.000 1.292 41 K HN 0.555 nan 8.250 nan 0.000 0.436 42 W N 0.170 121.764 121.300 0.490 0.000 2.950 42 W HA 0.375 5.034 4.660 -0.000 0.000 0.340 42 W C 0.231 177.053 176.519 0.504 0.000 1.139 42 W CA -1.022 56.629 57.345 0.510 0.000 1.188 42 W CB 1.820 31.507 29.460 0.379 0.000 1.426 42 W HN 0.754 nan 8.180 nan 0.000 0.531 43 G N 1.537 110.573 108.800 0.394 0.000 2.621 43 G HA2 0.227 4.187 3.960 -0.000 0.000 0.271 43 G HA3 0.227 4.187 3.960 -0.000 0.000 0.271 43 G C -1.502 173.426 174.900 0.047 0.000 1.236 43 G CA -0.806 44.289 45.100 -0.008 0.000 0.958 43 G HN 0.148 nan 8.290 nan 0.000 0.512 44 P HA -0.095 nan 4.420 nan 0.000 0.229 44 P C 1.037 178.182 177.300 -0.258 0.000 1.150 44 P CA 1.057 63.639 63.100 -0.863 0.000 0.765 44 P CB 0.216 31.328 31.700 -0.980 0.000 0.783 45 Q N -0.780 118.976 119.800 -0.072 0.000 2.451 45 Q HA 0.206 4.546 4.340 -0.000 0.000 0.206 45 Q C 1.277 177.387 176.000 0.183 0.000 0.947 45 Q CA 0.423 56.258 55.803 0.054 0.000 0.937 45 Q CB -0.146 28.653 28.738 0.101 0.000 1.025 45 Q HN 0.229 nan 8.270 nan 0.000 0.511 46 G N 1.891 110.815 108.800 0.206 0.000 2.562 46 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.250 46 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.250 46 G C -0.862 174.038 174.900 0.000 0.000 1.269 46 G CA -0.119 45.074 45.100 0.155 0.000 0.919 46 G HN 0.334 nan 8.290 nan 0.000 0.574 47 D N 0.689 120.845 120.400 -0.407 0.000 2.460 47 D HA 0.386 5.026 4.640 -0.000 0.000 0.232 47 D C 1.826 177.712 176.300 -0.689 0.000 1.079 47 D CA -0.242 53.326 54.000 -0.719 0.000 0.864 47 D CB 0.475 40.504 40.800 -1.285 0.000 1.048 47 D HN 0.665 nan 8.370 nan 0.000 0.523 48 R N 2.467 122.502 120.500 -0.775 0.000 2.285 48 R HA -0.026 4.314 4.340 -0.000 0.000 0.213 48 R C 0.476 176.330 176.300 -0.744 0.000 1.068 48 R CA 0.977 56.222 56.100 -1.425 0.000 1.004 48 R CB 0.030 29.894 30.300 -0.728 0.000 0.873 48 R HN 0.353 nan 8.270 nan 0.000 0.467 49 E N -0.066 119.913 120.200 -0.369 0.000 2.415 49 E HA -0.020 4.330 4.350 -0.000 0.000 0.197 49 E C -0.358 176.180 176.600 -0.103 0.000 1.007 49 E CA -0.065 56.239 56.400 -0.160 0.000 0.890 49 E CB 0.165 29.854 29.700 -0.019 0.000 0.891 49 E HN 0.310 nan 8.360 nan 0.000 0.496 50 H N 2.379 121.282 119.070 -0.279 0.000 2.690 50 H HA 0.105 4.661 4.556 -0.000 0.000 0.314 50 H C -2.043 173.179 175.328 -0.177 0.000 1.069 50 H CA -2.209 53.702 56.048 -0.227 0.000 1.436 50 H CB 0.582 30.118 29.762 -0.376 0.000 1.462 50 H HN -0.056 nan 8.280 nan 0.000 0.511 51 P HA 0.045 nan 4.420 nan 0.000 0.274 51 P C -0.492 176.629 177.300 -0.298 0.000 1.246 51 P CA -0.425 62.497 63.100 -0.297 0.000 0.795 51 P CB 0.887 32.433 31.700 -0.257 0.000 1.006 52 D N 0.965 121.286 120.400 -0.132 0.000 2.365 52 D HA 0.051 4.691 4.640 -0.000 0.000 0.237 52 D C 0.264 176.530 176.300 -0.058 0.000 1.190 52 D CA 0.085 54.049 54.000 -0.059 0.000 0.867 52 D CB 0.375 41.189 40.800 0.022 0.000 1.050 52 D HN 0.200 nan 8.370 nan 0.000 0.491 53 Q N 2.030 121.797 119.800 -0.055 0.000 2.212 53 Q HA 0.341 4.681 4.340 -0.000 0.000 0.213 53 Q C 0.508 176.527 176.000 0.031 0.000 0.874 53 Q CA -0.161 55.630 55.803 -0.020 0.000 0.965 53 Q CB 0.791 29.515 28.738 -0.024 0.000 1.074 53 Q HN 0.689 nan 8.270 nan 0.000 0.473 54 G N 0.871 109.721 108.800 0.084 0.000 2.629 54 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.154 54 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.154 54 G C -0.384 174.564 174.900 0.080 0.000 1.077 54 G CA -0.753 44.441 45.100 0.158 0.000 0.831 54 G HN 0.175 nan 8.290 nan 0.000 0.495 55 L N 0.631 121.873 121.223 0.031 0.000 2.467 55 L HA 0.312 4.652 4.340 -0.000 0.000 0.270 55 L C 2.493 179.215 176.870 -0.248 0.000 1.205 55 L CA -0.088 54.692 54.840 -0.100 0.000 0.828 55 L CB 0.459 42.455 42.059 -0.106 0.000 1.101 55 L HN 0.444 nan 8.230 nan 0.000 0.479 56 I N -1.032 119.451 120.570 -0.145 0.000 2.700 56 I HA -0.081 4.088 4.170 -0.000 0.000 0.261 56 I C 0.758 176.722 176.117 -0.254 0.000 1.219 56 I CA 0.702 61.909 61.300 -0.155 0.000 1.463 56 I CB -0.074 37.913 38.000 -0.022 0.000 1.092 56 I HN 0.469 nan 8.210 nan 0.000 0.452 57 C N 2.168 121.306 119.300 -0.270 0.000 2.407 57 C HA 0.444 4.904 4.460 -0.000 0.000 0.328 57 C C 1.384 176.244 174.990 -0.217 0.000 1.137 57 C CA -0.602 58.273 59.018 -0.238 0.000 1.390 57 C CB 0.279 27.932 27.740 -0.144 0.000 1.989 57 C HN 0.380 nan 8.230 nan 0.000 0.432 58 H N 1.457 120.490 119.070 -0.062 0.000 2.529 58 H HA 0.024 4.580 4.556 -0.000 0.000 0.277 58 H C 0.801 176.071 175.328 -0.096 0.000 0.999 58 H CA 1.151 57.159 56.048 -0.067 0.000 1.256 58 H CB 0.215 29.948 29.762 -0.049 0.000 1.402 58 H HN 0.695 nan 8.280 nan 0.000 0.566 59 D N 0.149 120.537 120.400 -0.020 0.000 2.328 59 D HA 0.282 4.922 4.640 -0.000 0.000 0.221 59 D C 0.425 176.608 176.300 -0.195 0.000 1.072 59 D CA 0.131 54.075 54.000 -0.093 0.000 0.850 59 D CB 0.480 41.237 40.800 -0.071 0.000 0.922 59 D HN 0.260 nan 8.370 nan 0.000 0.516 60 A N -0.225 122.472 122.820 -0.204 0.000 2.515 60 A HA 0.596 4.916 4.320 -0.000 0.000 0.296 60 A C -0.792 176.659 177.584 -0.221 0.000 1.094 60 A CA -0.674 51.193 52.037 -0.284 0.000 0.718 60 A CB 1.089 19.975 19.000 -0.189 0.000 1.307 60 A HN -0.114 nan 8.150 nan 0.000 0.408 61 F N 0.096 119.973 119.950 -0.121 0.000 2.444 61 F HA 0.358 4.885 4.527 -0.000 0.000 0.331 61 F C 1.386 177.036 175.800 -0.251 0.000 1.167 61 F CA -0.850 57.051 58.000 -0.164 0.000 1.262 61 F CB 0.431 39.339 39.000 -0.153 0.000 1.196 61 F HN 0.620 nan 8.300 nan 0.000 0.583 62 C N 2.246 121.484 119.300 -0.104 0.000 2.642 62 C HA 0.402 4.862 4.460 -0.000 0.000 0.420 62 C C 1.378 176.062 174.990 -0.509 0.000 1.349 62 C CA 0.835 59.608 59.018 -0.408 0.000 1.821 62 C CB -1.108 26.289 27.740 -0.572 0.000 2.637 62 C HN 1.180 nan 8.230 nan 0.000 0.605 63 G N 3.885 112.330 108.800 -0.591 0.000 2.179 63 G HA2 0.007 3.967 3.960 -0.000 0.000 0.260 63 G HA3 0.007 3.967 3.960 -0.000 0.000 0.260 63 G C 0.194 175.034 174.900 -0.101 0.000 0.977 63 G CA 0.316 45.159 45.100 -0.428 0.000 0.641 63 G HN 1.746 nan 8.290 nan 0.000 0.533 64 A N -0.320 122.413 122.820 -0.145 0.000 2.302 64 A HA 0.778 5.098 4.320 -0.000 0.000 0.285 64 A C 0.266 177.869 177.584 0.031 0.000 1.105 64 A CA -0.199 51.830 52.037 -0.013 0.000 0.816 64 A CB 0.967 19.935 19.000 -0.053 0.000 1.067 64 A HN 1.397 nan 8.150 nan 0.000 0.489 65 L N 2.927 124.171 121.223 0.035 0.000 2.319 65 L HA 0.519 4.859 4.340 -0.000 0.000 0.280 65 L C 0.172 177.028 176.870 -0.023 0.000 1.099 65 L CA 0.413 55.302 54.840 0.082 0.000 0.828 65 L CB 0.844 42.889 42.059 -0.024 0.000 1.150 65 L HN 0.807 nan 8.230 nan 0.000 0.442 66 V N 3.745 123.659 119.914 -0.000 0.000 3.164 66 V HA 0.801 4.921 4.120 -0.000 0.000 0.313 66 V C -0.471 175.590 176.094 -0.056 0.000 1.188 66 V CA -0.741 61.523 62.300 -0.060 0.000 1.058 66 V CB 2.017 33.798 31.823 -0.069 0.000 1.110 66 V HN 1.026 nan 8.190 nan 0.000 0.453 67 M N 0.129 119.672 119.600 -0.095 0.000 2.683 67 M HA 0.726 5.206 4.480 -0.000 0.000 0.274 67 M C -1.636 174.610 176.300 -0.089 0.000 1.272 67 M CA -0.856 54.386 55.300 -0.097 0.000 0.833 67 M CB 2.557 35.070 32.600 -0.145 0.000 1.708 67 M HN 0.602 nan 8.290 nan 0.000 0.463 68 K N 1.381 121.735 120.400 -0.078 0.000 2.316 68 K HA 0.727 5.046 4.320 -0.000 0.000 0.251 68 K C -1.566 174.999 176.600 -0.058 0.000 0.934 68 K CA -0.589 55.661 56.287 -0.061 0.000 0.802 68 K CB 2.863 35.335 32.500 -0.047 0.000 1.171 68 K HN 0.657 nan 8.250 nan 0.000 0.426 69 I N 2.642 123.190 120.570 -0.038 0.000 2.354 69 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 69 I C 1.015 177.136 176.117 0.007 0.000 1.007 69 I CA -0.059 61.234 61.300 -0.011 0.000 1.167 69 I CB 1.106 39.098 38.000 -0.013 0.000 1.320 69 I HN 0.978 nan 8.210 nan 0.000 0.458 70 G N 6.248 115.054 108.800 0.010 0.000 2.660 70 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.321 70 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.321 70 G C 0.736 175.635 174.900 -0.001 0.000 1.246 70 G CA 0.947 46.053 45.100 0.009 0.000 1.000 70 G HN 0.895 nan 8.290 nan 0.000 0.550 71 N N 1.584 120.286 118.700 0.004 0.000 2.449 71 N HA 0.214 4.954 4.740 -0.000 0.000 0.191 71 N C 1.059 176.567 175.510 -0.003 0.000 1.161 71 N CA 1.260 54.310 53.050 -0.001 0.000 0.863 71 N CB -0.287 38.202 38.487 0.003 0.000 0.980 71 N HN 1.165 nan 8.380 nan 0.000 0.458 72 S N -1.376 114.321 115.700 -0.005 0.000 2.624 72 S HA 0.610 5.080 4.470 -0.000 0.000 0.263 72 S C 0.857 175.449 174.600 -0.014 0.000 1.287 72 S CA -0.422 57.775 58.200 -0.006 0.000 0.990 72 S CB 0.809 64.006 63.200 -0.004 0.000 0.950 72 S HN 0.314 nan 8.310 nan 0.000 0.561 73 G N 0.628 109.420 108.800 -0.013 0.000 2.684 73 G HA2 0.432 4.391 3.960 -0.000 0.000 0.255 73 G HA3 0.432 4.391 3.960 -0.000 0.000 0.255 73 G C 0.200 175.081 174.900 -0.032 0.000 1.219 73 G CA -0.196 44.891 45.100 -0.021 0.000 0.901 73 G HN 1.137 nan 8.290 nan 0.000 0.548 74 T N -1.763 112.763 114.554 -0.047 0.000 2.919 74 T HA 0.495 4.845 4.350 -0.000 0.000 0.302 74 T C 0.046 174.708 174.700 -0.063 0.000 1.031 74 T CA -0.181 61.882 62.100 -0.062 0.000 1.127 74 T CB 0.807 69.628 68.868 -0.078 0.000 0.952 74 T HN 0.290 nan 8.240 nan 0.000 0.540 75 I N 3.823 124.343 120.570 -0.082 0.000 2.436 75 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 75 I C -2.457 173.575 176.117 -0.142 0.000 1.010 75 I CA -3.051 58.192 61.300 -0.095 0.000 1.098 75 I CB 2.345 40.282 38.000 -0.106 0.000 1.266 75 I HN 0.419 nan 8.210 nan 0.000 0.434 76 P HA 0.077 nan 4.420 nan 0.000 0.268 76 P C 0.343 177.518 177.300 -0.209 0.000 1.204 76 P CA -0.027 62.979 63.100 -0.157 0.000 0.768 76 P CB 1.112 32.724 31.700 -0.146 0.000 0.842 77 V N 1.507 121.304 119.914 -0.195 0.000 3.151 77 V HA -0.013 4.107 4.120 -0.000 0.000 0.241 77 V C 1.141 177.128 176.094 -0.178 0.000 1.173 77 V CA 0.471 62.638 62.300 -0.221 0.000 1.154 77 V CB -0.886 30.819 31.823 -0.197 0.000 0.898 77 V HN 0.620 nan 8.190 nan 0.000 0.473 78 N N 0.905 119.508 118.700 -0.161 0.000 1.156 78 N HA -0.312 4.428 4.740 -0.000 0.000 0.125 78 N C 1.551 176.944 175.510 -0.194 0.000 0.726 78 N CA 2.936 55.888 53.050 -0.162 0.000 0.887 78 N CB -1.384 37.027 38.487 -0.126 0.000 1.163 78 N HN 0.561 nan 8.380 nan 0.000 0.564 79 T N -1.776 112.683 114.554 -0.158 0.000 3.035 79 T HA 0.400 4.750 4.350 -0.000 0.000 0.268 79 T C 1.040 175.672 174.700 -0.113 0.000 1.109 79 T CA 1.571 63.578 62.100 -0.154 0.000 1.119 79 T CB -0.225 68.577 68.868 -0.109 0.000 0.900 79 T HN 1.220 nan 8.240 nan 0.000 0.503 80 G N 0.189 108.926 108.800 -0.104 0.000 2.369 80 G HA2 0.369 4.328 3.960 -0.000 0.000 0.295 80 G HA3 0.369 4.328 3.960 -0.000 0.000 0.295 80 G C -2.205 172.653 174.900 -0.071 0.000 1.298 80 G CA -1.002 44.052 45.100 -0.077 0.000 0.940 80 G HN 0.438 nan 8.290 nan 0.000 0.536 81 L N -0.451 120.748 121.223 -0.041 0.000 2.410 81 L HA 0.698 5.038 4.340 -0.000 0.000 0.270 81 L C -1.194 175.777 176.870 0.168 0.000 0.983 81 L CA -0.710 54.126 54.840 -0.006 0.000 0.822 81 L CB 2.404 44.322 42.059 -0.234 0.000 1.285 81 L HN 0.540 nan 8.230 nan 0.000 0.409 82 F N 3.599 123.599 119.950 0.083 0.000 2.375 82 F HA 0.480 5.007 4.527 -0.000 0.000 0.361 82 F C 0.651 176.536 175.800 0.141 0.000 1.117 82 F CA -0.544 57.511 58.000 0.091 0.000 1.037 82 F CB 0.497 39.532 39.000 0.059 0.000 1.192 82 F HN 0.500 nan 8.300 nan 0.000 0.452 83 R N 3.202 123.530 120.500 -0.286 0.000 3.264 83 R HA -0.274 4.066 4.340 -0.000 0.000 0.251 83 R C -1.205 175.127 176.300 0.053 0.000 0.971 83 R CA 0.680 56.651 56.100 -0.215 0.000 0.658 83 R CB -1.589 28.433 30.300 -0.463 0.000 1.095 83 R HN 0.692 nan 8.270 nan 0.000 0.443 84 W N 0.776 122.055 121.300 -0.035 0.000 2.315 84 W HA 0.460 5.120 4.660 -0.000 0.000 0.316 84 W C -0.249 176.301 176.519 0.052 0.000 1.211 84 W CA -0.440 56.911 57.345 0.011 0.000 1.201 84 W CB 0.971 30.436 29.460 0.009 0.000 1.184 84 W HN -0.038 nan 8.180 nan 0.000 0.544 85 V N 6.336 125.902 119.914 -0.581 0.000 2.555 85 V HA 0.674 4.794 4.120 -0.000 0.000 0.302 85 V C 0.496 175.779 176.094 -1.352 0.000 1.038 85 V CA -1.169 60.767 62.300 -0.606 0.000 0.887 85 V CB 0.768 32.421 31.823 -0.285 0.000 0.991 85 V HN 0.772 nan 8.190 nan 0.000 0.434 86 A N 5.854 127.994 122.820 -1.134 0.000 2.346 86 A HA 0.691 5.011 4.320 -0.000 0.000 0.252 86 A C -2.258 175.026 177.584 -0.500 0.000 1.089 86 A CA -1.097 50.257 52.037 -1.138 0.000 0.797 86 A CB -0.432 18.053 19.000 -0.859 0.000 1.047 86 A HN 0.728 nan 8.150 nan 0.000 0.494 87 P HA 0.060 nan 4.420 nan 0.000 0.267 87 P C -0.401 176.845 177.300 -0.090 0.000 1.200 87 P CA -0.233 62.784 63.100 -0.139 0.000 0.772 87 P CB 0.328 31.991 31.700 -0.062 0.000 0.855 88 N N 2.351 121.016 118.700 -0.059 0.000 2.444 88 N HA -0.009 4.731 4.740 -0.000 0.000 0.255 88 N C 0.244 175.748 175.510 -0.010 0.000 1.255 88 N CA -0.115 52.918 53.050 -0.029 0.000 0.933 88 N CB -0.284 38.186 38.487 -0.029 0.000 1.143 88 N HN 0.365 nan 8.380 nan 0.000 0.453 89 N N -2.424 116.280 118.700 0.008 0.000 2.815 89 N HA -0.160 4.580 4.740 -0.000 0.000 0.247 89 N C -1.041 174.484 175.510 0.025 0.000 1.030 89 N CA 0.631 53.690 53.050 0.016 0.000 0.881 89 N CB -1.506 36.984 38.487 0.006 0.000 1.134 89 N HN 0.444 nan 8.380 nan 0.000 0.582 90 V N 1.631 121.563 119.914 0.030 0.000 2.407 90 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 90 V C 0.465 176.638 176.094 0.132 0.000 1.037 90 V CA -0.090 62.232 62.300 0.037 0.000 0.900 90 V CB 1.577 33.386 31.823 -0.023 0.000 0.983 90 V HN 0.297 nan 8.190 nan 0.000 0.459 91 Q N 4.259 124.140 119.800 0.135 0.000 2.527 91 Q HA 0.753 5.093 4.340 -0.000 0.000 0.280 91 Q C -0.473 175.605 176.000 0.130 0.000 0.977 91 Q CA -0.397 55.531 55.803 0.209 0.000 0.837 91 Q CB 2.333 31.156 28.738 0.143 0.000 1.454 91 Q HN 1.157 nan 8.270 nan 0.000 0.387 92 G N 0.086 108.970 108.800 0.140 0.000 2.343 92 G HA2 0.412 4.371 3.960 -0.000 0.000 0.465 92 G HA3 0.412 4.371 3.960 -0.000 0.000 0.465 92 G C -1.013 173.930 174.900 0.071 0.000 1.282 92 G CA -0.382 44.763 45.100 0.075 0.000 0.996 92 G HN 1.256 nan 8.290 nan 0.000 0.521 93 A N -0.525 122.308 122.820 0.023 0.000 2.531 93 A HA 0.531 4.851 4.320 -0.000 0.000 0.236 93 A C 0.675 178.241 177.584 -0.030 0.000 1.062 93 A CA 0.403 52.432 52.037 -0.012 0.000 0.760 93 A CB -0.167 18.810 19.000 -0.038 0.000 0.995 93 A HN 1.060 nan 8.150 nan 0.000 0.501 94 I N 2.102 122.631 120.570 -0.068 0.000 2.342 94 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 94 I C 0.108 176.115 176.117 -0.184 0.000 1.010 94 I CA 0.151 61.388 61.300 -0.106 0.000 1.308 94 I CB 1.411 39.349 38.000 -0.103 0.000 1.400 94 I HN 0.558 nan 8.210 nan 0.000 0.488 95 T N 7.348 121.815 114.554 -0.144 0.000 2.807 95 T HA 0.553 4.902 4.350 -0.000 0.000 0.279 95 T C -0.237 174.393 174.700 -0.117 0.000 0.993 95 T CA -0.514 61.500 62.100 -0.144 0.000 0.970 95 T CB 1.285 70.098 68.868 -0.091 0.000 0.950 95 T HN 0.273 nan 8.240 nan 0.000 0.441 96 L N 4.262 125.418 121.223 -0.111 0.000 2.309 96 L HA 0.687 5.026 4.340 -0.000 0.000 0.282 96 L C -0.571 176.325 176.870 0.043 0.000 1.036 96 L CA -0.885 53.937 54.840 -0.031 0.000 0.806 96 L CB 1.158 43.215 42.059 -0.005 0.000 1.220 96 L HN 0.527 nan 8.230 nan 0.000 0.429 97 I N 1.628 122.250 120.570 0.087 0.000 2.569 97 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 97 I C -0.913 175.363 176.117 0.264 0.000 1.088 97 I CA -0.846 60.545 61.300 0.151 0.000 1.047 97 I CB 1.930 39.984 38.000 0.090 0.000 1.237 97 I HN 0.333 nan 8.210 nan 0.000 0.421 98 Y N 4.639 125.070 120.300 0.220 0.000 2.620 98 Y HA 0.034 4.584 4.550 -0.000 0.000 0.330 98 Y C 0.588 176.618 175.900 0.217 0.000 1.186 98 Y CA 0.240 58.484 58.100 0.240 0.000 1.467 98 Y CB 0.286 38.876 38.460 0.216 0.000 1.262 98 Y HN 0.537 nan 8.280 nan 0.000 0.550 99 N N 4.932 123.466 118.700 -0.277 0.000 2.402 99 N HA 0.127 4.867 4.740 -0.000 0.000 0.252 99 N C -1.312 173.918 175.510 -0.467 0.000 1.118 99 N CA 0.224 53.111 53.050 -0.271 0.000 0.945 99 N CB 0.067 38.412 38.487 -0.238 0.000 1.147 99 N HN 0.689 nan 8.380 nan 0.000 0.495 100 D N 1.117 121.323 120.400 -0.322 0.000 2.664 100 D HA 0.360 5.000 4.640 -0.000 0.000 0.292 100 D C -1.114 175.084 176.300 -0.169 0.000 1.214 100 D CA -0.474 53.273 54.000 -0.420 0.000 0.932 100 D CB 1.608 41.900 40.800 -0.846 0.000 1.420 100 D HN 0.052 nan 8.370 nan 0.000 0.471 101 V N 2.353 122.201 119.914 -0.110 0.000 2.498 101 V HA 0.336 4.456 4.120 -0.000 0.000 0.279 101 V C -1.957 174.232 176.094 0.159 0.000 1.048 101 V CA -1.284 61.035 62.300 0.031 0.000 0.967 101 V CB 1.118 32.959 31.823 0.030 0.000 0.988 101 V HN 0.444 nan 8.190 nan 0.000 0.473 102 P HA 0.175 nan 4.420 nan 0.000 0.264 102 P C 0.981 178.390 177.300 0.181 0.000 1.183 102 P CA 1.386 64.621 63.100 0.225 0.000 0.763 102 P CB 0.528 32.296 31.700 0.113 0.000 0.807 103 G N 2.182 111.103 108.800 0.201 0.000 2.225 103 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.254 103 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.254 103 G C 0.633 175.635 174.900 0.171 0.000 0.988 103 G CA 0.524 45.712 45.100 0.147 0.000 0.625 103 G HN 0.757 nan 8.290 nan 0.000 0.527 104 T N -2.924 111.763 114.554 0.221 0.000 3.228 104 T HA 0.500 4.850 4.350 -0.000 0.000 0.278 104 T C 1.231 176.017 174.700 0.144 0.000 1.014 104 T CA 0.331 62.518 62.100 0.145 0.000 0.904 104 T CB -0.085 68.834 68.868 0.085 0.000 1.110 104 T HN 0.249 nan 8.240 nan 0.000 0.541 105 Y N 1.064 121.416 120.300 0.088 0.000 2.523 105 Y HA 0.367 4.917 4.550 -0.000 0.000 0.279 105 Y C 2.483 178.425 175.900 0.070 0.000 1.139 105 Y CA 0.231 58.392 58.100 0.102 0.000 1.296 105 Y CB -0.230 38.285 38.460 0.092 0.000 1.045 105 Y HN 0.457 nan 8.280 nan 0.000 0.538 106 G N 0.799 109.716 108.800 0.195 0.000 2.432 106 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 106 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 106 G C 1.441 176.387 174.900 0.077 0.000 1.135 106 G CA 1.130 46.301 45.100 0.117 0.000 0.767 106 G HN 0.472 nan 8.290 nan 0.000 0.550 107 N N 0.796 119.538 118.700 0.069 0.000 2.398 107 N HA 0.006 4.745 4.740 -0.000 0.000 0.188 107 N C 0.038 175.560 175.510 0.020 0.000 1.122 107 N CA -0.239 52.832 53.050 0.036 0.000 0.866 107 N CB -0.432 38.072 38.487 0.029 0.000 0.970 107 N HN 0.073 nan 8.380 nan 0.000 0.462 108 N N 0.687 119.409 118.700 0.036 0.000 2.444 108 N HA 0.180 4.920 4.740 -0.000 0.000 0.255 108 N C -0.055 175.420 175.510 -0.058 0.000 1.255 108 N CA -0.023 53.024 53.050 -0.006 0.000 0.933 108 N CB 0.992 39.476 38.487 -0.006 0.000 1.143 108 N HN 0.442 nan 8.380 nan 0.000 0.453 109 S N -1.663 113.970 115.700 -0.112 0.000 2.607 109 S HA 0.863 5.333 4.470 -0.000 0.000 0.273 109 S C 0.195 174.690 174.600 -0.174 0.000 1.148 109 S CA -0.166 57.966 58.200 -0.112 0.000 0.833 109 S CB 1.565 64.725 63.200 -0.067 0.000 1.130 109 S HN 0.980 nan 8.310 nan 0.000 0.470 110 G N 0.626 109.343 108.800 -0.138 0.000 2.642 110 G HA2 0.334 4.293 3.960 -0.000 0.000 0.231 110 G HA3 0.334 4.293 3.960 -0.000 0.000 0.231 110 G C -0.173 174.571 174.900 -0.260 0.000 1.338 110 G CA 0.306 45.317 45.100 -0.148 0.000 0.883 110 G HN 2.629 nan 8.290 nan 0.000 0.570 111 S N -1.927 113.590 115.700 -0.306 0.000 2.622 111 S HA 0.649 5.119 4.470 -0.000 0.000 0.275 111 S C -1.248 173.173 174.600 -0.297 0.000 1.112 111 S CA -0.645 57.359 58.200 -0.327 0.000 0.837 111 S CB 1.260 64.393 63.200 -0.111 0.000 1.082 111 S HN 1.581 nan 8.310 nan 0.000 0.456 112 F N 1.516 121.500 119.950 0.058 0.000 2.450 112 F HA 0.755 5.282 4.527 -0.000 0.000 0.332 112 F C 0.959 176.791 175.800 0.054 0.000 1.093 112 F CA -0.887 57.145 58.000 0.054 0.000 1.003 112 F CB 1.989 41.037 39.000 0.080 0.000 1.151 112 F HN 0.705 nan 8.300 nan 0.000 0.474 113 S N 2.011 117.847 115.700 0.228 0.000 2.499 113 S HA 0.758 5.228 4.470 -0.000 0.000 0.279 113 S C -0.968 173.699 174.600 0.112 0.000 1.219 113 S CA -0.396 57.874 58.200 0.116 0.000 1.062 113 S CB 0.398 63.632 63.200 0.057 0.000 0.978 113 S HN 0.405 nan 8.310 nan 0.000 0.489 114 V N 6.081 126.058 119.914 0.104 0.000 2.686 114 V HA 0.506 4.625 4.120 -0.000 0.000 0.306 114 V C -0.565 175.595 176.094 0.110 0.000 1.065 114 V CA -1.088 61.306 62.300 0.158 0.000 0.894 114 V CB 2.150 34.165 31.823 0.320 0.000 1.004 114 V HN 0.845 nan 8.190 nan 0.000 0.424 115 N N 4.043 122.806 118.700 0.104 0.000 2.362 115 N HA 0.707 5.447 4.740 -0.000 0.000 0.298 115 N C -1.206 174.411 175.510 0.179 0.000 1.048 115 N CA -0.356 52.755 53.050 0.101 0.000 0.858 115 N CB 2.704 41.219 38.487 0.045 0.000 1.218 115 N HN 0.556 nan 8.380 nan 0.000 0.488 116 I N 0.458 121.177 120.570 0.248 0.000 2.498 116 I HA 0.517 4.687 4.170 -0.000 0.000 0.290 116 I C 0.408 176.625 176.117 0.167 0.000 1.032 116 I CA -0.874 60.550 61.300 0.206 0.000 1.073 116 I CB 2.310 40.448 38.000 0.230 0.000 1.251 116 I HN 0.386 nan 8.210 nan 0.000 0.426 117 G N 4.350 113.221 108.800 0.118 0.000 2.612 117 G HA2 0.555 4.515 3.960 -0.000 0.000 0.298 117 G HA3 0.555 4.515 3.960 -0.000 0.000 0.298 117 G C -1.336 173.612 174.900 0.080 0.000 1.336 117 G CA -0.698 44.456 45.100 0.091 0.000 0.953 117 G HN 0.436 nan 8.290 nan 0.000 0.482 118 K N 1.040 121.475 120.400 0.059 0.000 2.130 118 K HA 0.364 4.684 4.320 -0.000 0.000 0.268 118 K C -0.918 175.690 176.600 0.012 0.000 0.983 118 K CA -0.662 55.647 56.287 0.038 0.000 0.893 118 K CB 1.579 34.089 32.500 0.016 0.000 1.066 118 K HN 0.423 nan 8.250 nan 0.000 0.450 119 D N 1.686 122.084 120.400 -0.003 0.000 2.385 119 D HA 0.115 4.755 4.640 -0.000 0.000 0.254 119 D C 0.005 176.287 176.300 -0.030 0.000 1.053 119 D CA -0.510 53.473 54.000 -0.029 0.000 0.992 119 D CB 1.017 41.779 40.800 -0.063 0.000 1.145 119 D HN 0.307 nan 8.370 nan 0.000 0.523 120 Q N 0.093 119.873 119.800 -0.033 0.000 2.369 120 Q HA 0.254 4.594 4.340 -0.000 0.000 0.295 120 Q C 0.046 176.025 176.000 -0.036 0.000 1.075 120 Q CA 0.614 56.398 55.803 -0.030 0.000 0.941 120 Q CB 0.567 29.290 28.738 -0.026 0.000 1.260 120 Q HN 0.515 nan 8.270 nan 0.000 0.417 121 S N 0.000 115.680 115.700 -0.034 0.000 2.498 121 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 121 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 121 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517