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_D 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 0.000 177.690 177.584 0.176 0.000 1.274 1 A CA 0.000 52.106 52.037 0.116 0.000 0.836 1 A CB 0.000 19.043 19.000 0.071 0.000 0.831 2 W N 1.690 123.004 121.300 0.023 0.000 2.666 2 W HA 0.771 5.433 4.660 0.003 0.000 0.334 2 W C -0.520 176.013 176.519 0.024 0.000 1.051 2 W CA -0.482 56.878 57.345 0.024 0.000 1.224 2 W CB 1.776 31.253 29.460 0.029 0.000 1.405 2 W HN 0.824 nan 8.180 nan 0.000 0.513 3 K N 4.335 124.224 120.400 -0.852 0.000 2.535 3 K HA 0.786 5.108 4.320 0.004 0.000 0.250 3 K C -0.571 175.224 176.600 -1.341 0.000 0.948 3 K CA -0.131 55.655 56.287 -0.835 0.000 0.796 3 K CB 1.534 33.810 32.500 -0.374 0.000 1.216 3 K HN 0.771 nan 8.250 nan 0.000 0.432 4 G N 2.122 110.155 108.800 -1.278 0.000 2.435 4 G HA2 0.332 4.294 3.960 0.004 0.000 0.296 4 G HA3 0.332 4.294 3.960 0.004 0.000 0.296 4 G C -1.579 173.195 174.900 -0.209 0.000 1.240 4 G CA -0.721 43.909 45.100 -0.783 0.000 0.872 4 G HN 0.484 nan 8.290 nan 0.000 0.480 5 E N -1.345 118.906 120.200 0.086 0.000 2.288 5 E HA 0.576 4.928 4.350 0.004 0.000 0.268 5 E C -1.522 175.226 176.600 0.248 0.000 0.885 5 E CA -0.846 55.653 56.400 0.164 0.000 0.767 5 E CB 3.314 33.061 29.700 0.079 0.000 1.220 5 E HN 0.394 nan 8.360 nan 0.000 0.427 6 V N 3.878 123.917 119.914 0.207 0.000 2.487 6 V HA 0.330 4.452 4.120 0.004 0.000 0.298 6 V C -1.152 174.970 176.094 0.047 0.000 1.028 6 V CA -0.690 61.706 62.300 0.161 0.000 0.860 6 V CB 1.251 33.202 31.823 0.214 0.000 0.991 6 V HN 0.482 nan 8.190 nan 0.000 0.427 7 L N 5.324 126.553 121.223 0.010 0.000 2.395 7 L HA 0.530 4.872 4.340 0.004 0.000 0.269 7 L C 1.487 178.258 176.870 -0.165 0.000 1.133 7 L CA 1.147 55.937 54.840 -0.085 0.000 0.812 7 L CB 1.363 43.401 42.059 -0.036 0.000 1.125 7 L HN 0.780 nan 8.230 nan 0.000 0.452 8 A N 2.034 124.612 122.820 -0.403 0.000 2.066 8 A HA -0.112 4.211 4.320 0.004 0.000 0.218 8 A C 1.443 178.898 177.584 -0.216 0.000 1.157 8 A CA 1.253 52.816 52.037 -0.790 0.000 0.670 8 A CB -0.738 17.507 19.000 -1.258 0.000 0.804 8 A HN 0.894 nan 8.150 nan 0.000 0.453 9 N N -0.593 118.084 118.700 -0.039 0.000 2.336 9 N HA 0.003 4.745 4.740 0.004 0.000 0.189 9 N C -0.150 175.482 175.510 0.203 0.000 1.113 9 N CA 0.049 53.184 53.050 0.141 0.000 0.858 9 N CB -0.446 38.069 38.487 0.047 0.000 0.970 9 N HN 0.201 nan 8.380 nan 0.000 0.471 10 N N 1.380 120.172 118.700 0.154 0.000 2.462 10 N HA 0.100 4.842 4.740 0.004 0.000 0.242 10 N C 0.276 175.726 175.510 -0.101 0.000 1.010 10 N CA -0.124 52.944 53.050 0.031 0.000 0.939 10 N CB 0.823 39.325 38.487 0.024 0.000 1.127 10 N HN 0.133 nan 8.380 nan 0.000 0.509 11 E N 1.894 121.840 120.200 -0.423 0.000 2.204 11 E HA -0.136 4.216 4.350 0.004 0.000 0.195 11 E C 0.968 177.395 176.600 -0.288 0.000 0.990 11 E CA 0.961 56.933 56.400 -0.713 0.000 0.821 11 E CB 0.134 29.412 29.700 -0.704 0.000 0.750 11 E HN 0.675 nan 8.360 nan 0.000 0.477 12 A N 1.234 123.957 122.820 -0.161 0.000 2.119 12 A HA 0.225 4.547 4.320 0.004 0.000 0.216 12 A C 1.300 178.857 177.584 -0.045 0.000 1.152 12 A CA 0.948 52.934 52.037 -0.086 0.000 0.708 12 A CB -0.448 18.515 19.000 -0.061 0.000 0.805 12 A HN 0.299 nan 8.150 nan 0.000 0.460 13 G N -1.029 107.760 108.800 -0.018 0.000 2.752 13 G HA2 -0.102 3.860 3.960 0.004 0.000 0.234 13 G HA3 -0.102 3.860 3.960 0.004 0.000 0.234 13 G C -0.325 174.586 174.900 0.017 0.000 1.367 13 G CA 0.166 45.282 45.100 0.026 0.000 0.879 13 G HN 1.042 nan 8.290 nan 0.000 0.563 14 Q N -0.774 119.037 119.800 0.019 0.000 2.348 14 Q HA 0.599 4.941 4.340 0.004 0.000 0.265 14 Q C -0.156 175.783 176.000 -0.103 0.000 0.998 14 Q CA -0.666 55.141 55.803 0.008 0.000 0.831 14 Q CB 1.677 30.470 28.738 0.093 0.000 1.251 14 Q HN 0.949 nan 8.270 nan 0.000 0.456 15 V N 4.874 124.727 119.914 -0.102 0.000 2.439 15 V HA 0.278 4.400 4.120 0.004 0.000 0.271 15 V C 0.663 176.572 176.094 -0.308 0.000 1.040 15 V CA 0.221 62.423 62.300 -0.164 0.000 1.002 15 V CB 0.368 32.139 31.823 -0.087 0.000 1.000 15 V HN 0.976 nan 8.190 nan 0.000 0.477 16 T N 1.478 115.710 114.554 -0.537 0.000 2.881 16 T HA 0.259 4.611 4.350 0.004 0.000 0.278 16 T C 1.097 175.531 174.700 -0.442 0.000 0.982 16 T CA 0.015 61.550 62.100 -0.943 0.000 0.989 16 T CB 1.497 69.505 68.868 -1.433 0.000 1.058 16 T HN 0.705 nan 8.240 nan 0.000 0.529 17 S N 0.048 115.546 115.700 -0.337 0.000 2.631 17 S HA 0.201 4.673 4.470 0.004 0.000 0.217 17 S C 0.653 175.241 174.600 -0.021 0.000 0.958 17 S CA -0.627 57.542 58.200 -0.050 0.000 0.920 17 S CB -0.493 62.780 63.200 0.122 0.000 0.776 17 S HN 0.629 nan 8.310 nan 0.000 0.517 18 I N 2.693 123.219 120.570 -0.073 0.000 2.337 18 I HA 0.338 4.510 4.170 0.004 0.000 0.291 18 I C -0.475 175.643 176.117 0.002 0.000 1.046 18 I CA -0.873 60.428 61.300 0.001 0.000 1.324 18 I CB 0.231 38.251 38.000 0.033 0.000 1.409 18 I HN 0.156 nan 8.210 nan 0.000 0.494 19 I N 7.950 128.533 120.570 0.022 0.000 2.297 19 I HA 0.133 4.305 4.170 0.004 0.000 0.291 19 I C 0.009 176.164 176.117 0.063 0.000 1.033 19 I CA -0.462 60.860 61.300 0.037 0.000 1.253 19 I CB 0.331 38.340 38.000 0.014 0.000 1.396 19 I HN 0.319 nan 8.210 nan 0.000 0.476 20 Y N 7.682 127.988 120.300 0.010 0.000 2.402 20 Y HA 0.338 4.890 4.550 0.003 0.000 0.333 20 Y C 0.036 175.945 175.900 0.015 0.000 1.076 20 Y CA 0.102 58.219 58.100 0.030 0.000 1.299 20 Y CB 0.309 38.808 38.460 0.065 0.000 1.197 20 Y HN 0.546 nan 8.280 nan 0.000 0.517 21 N N 7.232 125.630 118.700 -0.503 0.000 2.335 21 N HA 0.334 5.076 4.740 0.004 0.000 0.304 21 N C -2.941 172.380 175.510 -0.315 0.000 1.135 21 N CA -1.957 50.939 53.050 -0.256 0.000 0.817 21 N CB 1.606 39.986 38.487 -0.179 0.000 1.294 21 N HN 0.400 nan 8.380 nan 0.000 0.497 22 P HA -0.013 nan 4.420 nan 0.000 0.259 22 P C 0.863 178.097 177.300 -0.110 0.000 1.163 22 P CA 1.200 64.281 63.100 -0.031 0.000 0.760 22 P CB 0.168 31.860 31.700 -0.013 0.000 0.762 23 G N 2.152 110.905 108.800 -0.077 0.000 2.217 23 G HA2 -0.204 3.758 3.960 0.004 0.000 0.246 23 G HA3 -0.204 3.758 3.960 0.004 0.000 0.246 23 G C 0.014 174.827 174.900 -0.144 0.000 0.990 23 G CA -0.280 44.765 45.100 -0.093 0.000 0.627 23 G HN 0.499 nan 8.290 nan 0.000 0.522 24 D N 0.602 120.805 120.400 -0.328 0.000 2.455 24 D HA 0.425 5.067 4.640 0.004 0.000 0.241 24 D C 0.587 176.830 176.300 -0.095 0.000 1.138 24 D CA 0.248 54.036 54.000 -0.353 0.000 0.877 24 D CB 1.633 41.973 40.800 -0.767 0.000 1.187 24 D HN 0.204 nan 8.370 nan 0.000 0.451 25 V N 4.102 123.997 119.914 -0.031 0.000 2.394 25 V HA 0.438 4.560 4.120 0.004 0.000 0.282 25 V C 0.490 176.638 176.094 0.090 0.000 1.031 25 V CA -0.656 61.670 62.300 0.043 0.000 0.881 25 V CB 0.874 32.686 31.823 -0.018 0.000 0.982 25 V HN 0.369 nan 8.190 nan 0.000 0.451 26 I N 1.543 122.237 120.570 0.208 0.000 2.934 26 I HA 0.847 5.019 4.170 0.004 0.000 0.306 26 I C -0.432 175.771 176.117 0.143 0.000 1.110 26 I CA -0.374 61.046 61.300 0.201 0.000 1.019 26 I CB 2.806 41.000 38.000 0.324 0.000 1.227 26 I HN 0.411 nan 8.210 nan 0.000 0.434 27 T N 5.314 119.913 114.554 0.076 0.000 2.841 27 T HA 0.689 5.041 4.350 0.004 0.000 0.283 27 T C -0.486 174.250 174.700 0.060 0.000 1.000 27 T CA -0.352 61.772 62.100 0.040 0.000 0.977 27 T CB 1.459 70.320 68.868 -0.012 0.000 0.979 27 T HN 0.433 nan 8.240 nan 0.000 0.446 28 I N 2.459 123.053 120.570 0.039 0.000 2.533 28 I HA 0.569 4.742 4.170 0.004 0.000 0.290 28 I C -0.938 175.193 176.117 0.024 0.000 1.056 28 I CA -1.124 60.194 61.300 0.029 0.000 1.057 28 I CB 2.275 40.260 38.000 -0.025 0.000 1.240 28 I HN 0.245 nan 8.210 nan 0.000 0.423 29 V N 4.639 124.572 119.914 0.033 0.000 2.531 29 V HA 0.793 4.915 4.120 0.004 0.000 0.301 29 V C -0.167 175.925 176.094 -0.003 0.000 1.034 29 V CA -0.457 61.850 62.300 0.011 0.000 0.865 29 V CB 1.709 33.547 31.823 0.025 0.000 0.995 29 V HN 0.837 nan 8.190 nan 0.000 0.424 30 A N 3.692 126.480 122.820 -0.053 0.000 2.386 30 A HA 1.037 5.359 4.320 0.004 0.000 0.311 30 A C -0.342 177.153 177.584 -0.149 0.000 1.068 30 A CA -0.107 51.880 52.037 -0.083 0.000 0.743 30 A CB 1.878 20.792 19.000 -0.143 0.000 1.258 30 A HN 1.485 nan 8.150 nan 0.000 0.429 31 A N 0.483 123.239 122.820 -0.106 0.000 2.569 31 A HA 1.048 5.370 4.320 0.004 0.000 0.290 31 A C 0.150 177.710 177.584 -0.039 0.000 1.136 31 A CA -0.104 51.842 52.037 -0.151 0.000 0.710 31 A CB 1.236 20.184 19.000 -0.087 0.000 1.303 31 A HN 2.863 nan 8.150 nan 0.000 0.413 32 G N -2.014 106.669 108.800 -0.194 0.000 2.353 32 G HA2 0.307 4.269 3.960 0.004 0.000 0.615 32 G HA3 0.307 4.269 3.960 0.004 0.000 0.615 32 G C -1.650 173.102 174.900 -0.245 0.000 1.280 32 G CA -0.419 44.645 45.100 -0.060 0.000 1.000 32 G HN 1.428 nan 8.290 nan 0.000 0.516 33 W N -0.241 121.236 121.300 0.294 0.000 2.883 33 W HA 0.815 5.476 4.660 0.003 0.000 0.335 33 W C 0.191 176.723 176.519 0.023 0.000 1.083 33 W CA -0.072 57.410 57.345 0.228 0.000 1.233 33 W CB 2.489 32.002 29.460 0.090 0.000 1.412 33 W HN 1.412 nan 8.180 nan 0.000 0.490 34 A N 1.593 124.577 122.820 0.272 0.000 2.587 34 A HA 0.839 5.161 4.320 0.004 0.000 0.293 34 A C -1.407 176.346 177.584 0.282 0.000 1.087 34 A CA -0.732 51.302 52.037 -0.005 0.000 0.692 34 A CB 2.045 20.705 19.000 -0.567 0.000 1.291 34 A HN 0.406 nan 8.150 nan 0.000 0.407 35 S N -0.632 115.151 115.700 0.138 0.000 2.521 35 S HA 0.553 5.026 4.470 0.004 0.000 0.295 35 S C -0.278 174.423 174.600 0.168 0.000 1.098 35 S CA -0.357 57.992 58.200 0.247 0.000 0.999 35 S CB 0.737 63.989 63.200 0.087 0.000 1.034 35 S HN 1.289 nan 8.310 nan 0.000 0.483 36 Y N 2.581 123.016 120.300 0.224 0.000 2.462 36 Y HA 0.602 5.153 4.550 0.002 0.000 0.293 36 Y C 1.203 177.102 175.900 -0.000 0.000 1.195 36 Y CA 0.249 58.392 58.100 0.070 0.000 1.276 36 Y CB -0.167 38.245 38.460 -0.078 0.000 1.082 36 Y HN 0.773 nan 8.280 nan 0.000 0.514 37 G N -0.596 108.039 108.800 -0.275 0.000 4.386 37 G HA2 -0.069 3.893 3.960 0.004 0.000 0.185 37 G HA3 -0.069 3.893 3.960 0.004 0.000 0.185 37 G C -2.223 172.578 174.900 -0.166 0.000 1.725 37 G CA -0.439 44.550 45.100 -0.185 0.000 0.941 37 G HN 0.262 nan 8.290 nan 0.000 0.315 38 P HA 0.313 nan 4.420 nan 0.000 0.270 38 P C 0.888 178.151 177.300 -0.062 0.000 1.227 38 P CA 0.683 63.739 63.100 -0.072 0.000 0.788 38 P CB 0.492 32.227 31.700 0.059 0.000 0.926 39 T N -1.283 113.233 114.554 -0.065 0.000 2.867 39 T HA -0.110 4.242 4.350 0.004 0.000 0.268 39 T C 0.696 175.295 174.700 -0.168 0.000 1.057 39 T CA 0.971 63.014 62.100 -0.095 0.000 1.136 39 T CB -0.349 68.471 68.868 -0.080 0.000 0.874 39 T HN 0.503 nan 8.240 nan 0.000 0.466 40 Q N 1.253 120.906 119.800 -0.246 0.000 2.479 40 Q HA 0.177 4.519 4.340 0.004 0.000 0.267 40 Q C -0.098 175.512 176.000 -0.650 0.000 1.071 40 Q CA 0.408 55.885 55.803 -0.544 0.000 0.935 40 Q CB 0.412 28.627 28.738 -0.871 0.000 1.295 40 Q HN 0.173 nan 8.270 nan 0.000 0.476 41 K N 0.931 120.911 120.400 -0.700 0.000 2.375 41 K HA 0.452 4.774 4.320 0.004 0.000 0.249 41 K C -1.102 175.322 176.600 -0.293 0.000 0.942 41 K CA -0.465 55.654 56.287 -0.280 0.000 0.806 41 K CB 1.924 34.426 32.500 0.004 0.000 1.227 41 K HN 0.579 nan 8.250 nan 0.000 0.430 42 W N 0.395 121.926 121.300 0.385 0.000 2.781 42 W HA 0.380 5.041 4.660 0.003 0.000 0.345 42 W C 0.496 177.274 176.519 0.431 0.000 1.085 42 W CA -1.015 56.570 57.345 0.401 0.000 1.198 42 W CB 1.916 31.557 29.460 0.301 0.000 1.423 42 W HN 0.706 nan 8.180 nan 0.000 0.532 43 G N 1.434 110.461 108.800 0.378 0.000 2.553 43 G HA2 0.213 4.175 3.960 0.004 0.000 0.278 43 G HA3 0.213 4.175 3.960 0.004 0.000 0.278 43 G C -1.773 173.098 174.900 -0.047 0.000 1.349 43 G CA -0.758 44.328 45.100 -0.023 0.000 1.037 43 G HN 0.136 nan 8.290 nan 0.000 0.508 44 P HA -0.027 nan 4.420 nan 0.000 0.231 44 P C 1.088 178.206 177.300 -0.302 0.000 1.158 44 P CA 0.977 63.522 63.100 -0.924 0.000 0.763 44 P CB 0.192 31.290 31.700 -1.004 0.000 0.805 45 Q N -1.055 118.691 119.800 -0.090 0.000 2.392 45 Q HA 0.269 4.611 4.340 0.004 0.000 0.203 45 Q C 1.143 177.241 176.000 0.163 0.000 0.917 45 Q CA 0.360 56.187 55.803 0.040 0.000 0.939 45 Q CB 0.014 28.808 28.738 0.093 0.000 1.063 45 Q HN 0.192 nan 8.270 nan 0.000 0.516 46 G N 1.777 110.678 108.800 0.170 0.000 2.632 46 G HA2 -0.259 3.703 3.960 0.004 0.000 0.224 46 G HA3 -0.259 3.703 3.960 0.004 0.000 0.224 46 G C -1.062 173.801 174.900 -0.062 0.000 1.341 46 G CA -0.279 44.885 45.100 0.107 0.000 0.880 46 G HN 0.292 nan 8.290 nan 0.000 0.566 47 D N -0.200 119.925 120.400 -0.458 0.000 2.359 47 D HA 0.442 5.084 4.640 0.004 0.000 0.230 47 D C 1.474 177.366 176.300 -0.681 0.000 1.118 47 D CA -0.535 52.986 54.000 -0.798 0.000 0.844 47 D CB 0.985 41.078 40.800 -1.179 0.000 1.059 47 D HN 0.523 nan 8.370 nan 0.000 0.493 48 R N 2.496 122.576 120.500 -0.698 0.000 2.189 48 R HA -0.043 4.299 4.340 0.004 0.000 0.223 48 R C 0.654 176.502 176.300 -0.754 0.000 1.092 48 R CA 0.884 56.239 56.100 -1.242 0.000 0.989 48 R CB 0.423 30.351 30.300 -0.621 0.000 0.876 48 R HN 0.452 nan 8.270 nan 0.000 0.457 49 E N -0.943 119.039 120.200 -0.363 0.000 2.452 49 E HA -0.036 4.317 4.350 0.004 0.000 0.197 49 E C -0.324 176.210 176.600 -0.110 0.000 1.022 49 E CA 0.217 56.522 56.400 -0.159 0.000 0.890 49 E CB 0.116 29.799 29.700 -0.029 0.000 0.918 49 E HN 0.297 nan 8.360 nan 0.000 0.496 50 H N 2.146 121.057 119.070 -0.265 0.000 2.580 50 H HA 0.188 4.745 4.556 0.003 0.000 0.322 50 H C -2.152 173.081 175.328 -0.157 0.000 1.082 50 H CA -1.823 54.092 56.048 -0.222 0.000 1.383 50 H CB 0.798 30.324 29.762 -0.394 0.000 1.450 50 H HN -0.148 nan 8.280 nan 0.000 0.505 51 P HA 0.060 nan 4.420 nan 0.000 0.274 51 P C -0.551 176.634 177.300 -0.192 0.000 1.231 51 P CA -0.456 62.489 63.100 -0.258 0.000 0.790 51 P CB 0.679 32.232 31.700 -0.244 0.000 0.951 52 D N 1.381 121.746 120.400 -0.057 0.000 2.342 52 D HA 0.001 4.643 4.640 0.004 0.000 0.260 52 D C 0.019 176.316 176.300 -0.005 0.000 1.278 52 D CA 0.402 54.399 54.000 -0.005 0.000 0.910 52 D CB 0.230 41.078 40.800 0.080 0.000 1.079 52 D HN 0.232 nan 8.370 nan 0.000 0.496 53 Q N 1.996 121.787 119.800 -0.016 0.000 2.186 53 Q HA 0.376 4.718 4.340 0.004 0.000 0.241 53 Q C 0.508 176.528 176.000 0.034 0.000 0.849 53 Q CA -0.307 55.497 55.803 0.001 0.000 1.053 53 Q CB 0.976 29.710 28.738 -0.007 0.000 1.146 53 Q HN 0.666 nan 8.270 nan 0.000 0.475 54 G N 0.849 109.685 108.800 0.060 0.000 2.338 54 G HA2 -0.151 3.811 3.960 0.004 0.000 0.115 54 G HA3 -0.151 3.811 3.960 0.004 0.000 0.115 54 G C -0.358 174.526 174.900 -0.026 0.000 1.053 54 G CA -0.732 44.421 45.100 0.089 0.000 0.733 54 G HN 0.207 nan 8.290 nan 0.000 0.482 55 L N 0.650 121.770 121.223 -0.173 0.000 2.461 55 L HA 0.337 4.679 4.340 0.004 0.000 0.272 55 L C 2.422 179.074 176.870 -0.364 0.000 1.197 55 L CA -0.164 54.519 54.840 -0.262 0.000 0.836 55 L CB 0.586 42.479 42.059 -0.277 0.000 1.105 55 L HN 0.420 nan 8.230 nan 0.000 0.477 56 I N -0.665 119.803 120.570 -0.171 0.000 2.850 56 I HA -0.079 4.093 4.170 0.004 0.000 0.266 56 I C 0.642 176.652 176.117 -0.180 0.000 1.257 56 I CA 0.646 61.875 61.300 -0.119 0.000 1.465 56 I CB -0.131 37.872 38.000 0.004 0.000 1.091 56 I HN 0.449 nan 8.210 nan 0.000 0.467 57 C N 1.584 120.720 119.300 -0.273 0.000 2.505 57 C HA 0.422 4.884 4.460 0.004 0.000 0.342 57 C C 1.207 176.014 174.990 -0.305 0.000 1.121 57 C CA -0.602 58.280 59.018 -0.228 0.000 1.306 57 C CB 0.751 28.406 27.740 -0.143 0.000 1.897 57 C HN 0.399 nan 8.230 nan 0.000 0.446 58 H N 1.467 120.500 119.070 -0.062 0.000 2.548 58 H HA 0.054 4.612 4.556 0.003 0.000 0.268 58 H C 0.426 175.692 175.328 -0.102 0.000 0.975 58 H CA 0.827 56.833 56.048 -0.070 0.000 1.195 58 H CB 0.440 30.172 29.762 -0.050 0.000 1.397 58 H HN 0.698 nan 8.280 nan 0.000 0.572 59 D N 0.505 120.880 120.400 -0.041 0.000 2.358 59 D HA 0.327 4.969 4.640 0.004 0.000 0.224 59 D C 0.341 176.516 176.300 -0.209 0.000 1.123 59 D CA 0.111 54.049 54.000 -0.103 0.000 0.833 59 D CB 0.607 41.365 40.800 -0.071 0.000 0.946 59 D HN 0.246 nan 8.370 nan 0.000 0.505 60 A N -0.115 122.559 122.820 -0.244 0.000 2.572 60 A HA 0.558 4.880 4.320 0.004 0.000 0.295 60 A C -0.808 176.594 177.584 -0.304 0.000 1.072 60 A CA -0.691 51.149 52.037 -0.328 0.000 0.691 60 A CB 1.066 19.935 19.000 -0.218 0.000 1.291 60 A HN -0.115 nan 8.150 nan 0.000 0.404 61 F N 0.154 120.023 119.950 -0.135 0.000 2.490 61 F HA 0.337 4.866 4.527 0.003 0.000 0.336 61 F C 1.425 177.068 175.800 -0.262 0.000 1.178 61 F CA -0.595 57.301 58.000 -0.174 0.000 1.301 61 F CB 0.377 39.281 39.000 -0.160 0.000 1.175 61 F HN 0.620 nan 8.300 nan 0.000 0.593 62 C N 2.321 121.555 119.300 -0.110 0.000 2.648 62 C HA 0.438 4.900 4.460 0.004 0.000 0.419 62 C C 1.250 175.946 174.990 -0.491 0.000 1.352 62 C CA 0.736 59.511 59.018 -0.404 0.000 1.816 62 C CB -1.144 26.244 27.740 -0.588 0.000 2.598 62 C HN 1.168 nan 8.230 nan 0.000 0.598 63 G N 4.001 112.475 108.800 -0.543 0.000 2.175 63 G HA2 0.047 4.009 3.960 0.004 0.000 0.244 63 G HA3 0.047 4.009 3.960 0.004 0.000 0.244 63 G C 0.201 174.946 174.900 -0.259 0.000 0.982 63 G CA 0.231 45.064 45.100 -0.446 0.000 0.641 63 G HN 1.652 nan 8.290 nan 0.000 0.527 64 A N -0.377 122.297 122.820 -0.243 0.000 2.287 64 A HA 0.813 5.135 4.320 0.004 0.000 0.273 64 A C 0.144 177.700 177.584 -0.048 0.000 1.091 64 A CA -0.056 51.929 52.037 -0.086 0.000 0.817 64 A CB 0.979 19.921 19.000 -0.098 0.000 1.069 64 A HN 1.441 nan 8.150 nan 0.000 0.492 65 L N 2.055 123.272 121.223 -0.011 0.000 2.276 65 L HA 0.605 4.947 4.340 0.004 0.000 0.286 65 L C -0.006 176.842 176.870 -0.036 0.000 1.061 65 L CA 0.088 54.967 54.840 0.066 0.000 0.807 65 L CB 1.067 43.121 42.059 -0.009 0.000 1.177 65 L HN 0.817 nan 8.230 nan 0.000 0.429 66 V N 3.182 123.091 119.914 -0.008 0.000 3.156 66 V HA 0.788 4.911 4.120 0.004 0.000 0.311 66 V C -0.513 175.553 176.094 -0.047 0.000 1.208 66 V CA -0.759 61.504 62.300 -0.061 0.000 1.063 66 V CB 1.890 33.671 31.823 -0.070 0.000 1.098 66 V HN 1.056 nan 8.190 nan 0.000 0.452 67 M N 0.126 119.679 119.600 -0.079 0.000 2.644 67 M HA 0.724 5.206 4.480 0.004 0.000 0.273 67 M C -1.717 174.543 176.300 -0.066 0.000 1.253 67 M CA -0.759 54.496 55.300 -0.076 0.000 0.852 67 M CB 2.614 35.144 32.600 -0.117 0.000 1.708 67 M HN 0.642 nan 8.290 nan 0.000 0.471 68 K N 1.611 121.979 120.400 -0.054 0.000 2.259 68 K HA 0.731 5.054 4.320 0.004 0.000 0.249 68 K C -1.504 175.072 176.600 -0.040 0.000 0.942 68 K CA -0.634 55.629 56.287 -0.040 0.000 0.816 68 K CB 2.726 35.209 32.500 -0.029 0.000 1.155 68 K HN 0.665 nan 8.250 nan 0.000 0.428 69 I N 2.741 123.296 120.570 -0.025 0.000 2.355 69 I HA 0.202 4.374 4.170 0.004 0.000 0.288 69 I C 0.926 177.049 176.117 0.010 0.000 0.999 69 I CA 0.131 61.428 61.300 -0.006 0.000 1.163 69 I CB 1.129 39.116 38.000 -0.022 0.000 1.316 69 I HN 0.976 nan 8.210 nan 0.000 0.454 70 G N 6.430 115.237 108.800 0.012 0.000 2.622 70 G HA2 -0.340 3.622 3.960 0.004 0.000 0.307 70 G HA3 -0.340 3.622 3.960 0.004 0.000 0.307 70 G C 0.544 175.443 174.900 -0.001 0.000 1.226 70 G CA 0.314 45.420 45.100 0.009 0.000 0.997 70 G HN 0.641 nan 8.290 nan 0.000 0.551 71 N N 1.822 120.524 118.700 0.002 0.000 2.279 71 N HA 0.279 5.021 4.740 0.004 0.000 0.226 71 N C 1.071 176.581 175.510 -0.000 0.000 1.126 71 N CA 0.818 53.867 53.050 -0.001 0.000 0.846 71 N CB 0.511 38.998 38.487 0.000 0.000 1.050 71 N HN 0.914 nan 8.380 nan 0.000 0.502 72 S N -0.694 115.006 115.700 0.000 0.000 2.598 72 S HA 0.332 4.804 4.470 0.004 0.000 0.256 72 S C 1.066 175.665 174.600 -0.001 0.000 1.350 72 S CA -0.425 57.776 58.200 0.001 0.000 0.984 72 S CB 0.739 63.939 63.200 0.000 0.000 0.930 72 S HN 0.187 nan 8.310 nan 0.000 0.577 73 G N 0.234 109.035 108.800 0.002 0.000 2.651 73 G HA2 0.458 4.420 3.960 0.004 0.000 0.260 73 G HA3 0.458 4.420 3.960 0.004 0.000 0.260 73 G C 0.097 174.993 174.900 -0.006 0.000 1.216 73 G CA -0.289 44.812 45.100 0.002 0.000 0.913 73 G HN 1.089 nan 8.290 nan 0.000 0.535 74 T N -1.464 113.082 114.554 -0.012 0.000 2.919 74 T HA 0.507 4.859 4.350 0.004 0.000 0.302 74 T C 0.080 174.759 174.700 -0.035 0.000 1.031 74 T CA -0.166 61.916 62.100 -0.030 0.000 1.127 74 T CB 0.914 69.756 68.868 -0.043 0.000 0.952 74 T HN 0.288 nan 8.240 nan 0.000 0.540 75 I N 3.662 124.197 120.570 -0.058 0.000 2.465 75 I HA 0.370 4.542 4.170 0.004 0.000 0.291 75 I C -2.509 173.527 176.117 -0.134 0.000 1.014 75 I CA -3.059 58.197 61.300 -0.073 0.000 1.093 75 I CB 2.422 40.380 38.000 -0.070 0.000 1.267 75 I HN 0.402 nan 8.210 nan 0.000 0.431 76 P HA 0.119 nan 4.420 nan 0.000 0.271 76 P C 0.220 177.373 177.300 -0.244 0.000 1.216 76 P CA -0.096 62.901 63.100 -0.171 0.000 0.771 76 P CB 1.280 32.886 31.700 -0.156 0.000 0.864 77 V N 1.400 121.181 119.914 -0.221 0.000 2.911 77 V HA 0.026 4.148 4.120 0.004 0.000 0.237 77 V C 1.046 177.020 176.094 -0.201 0.000 1.156 77 V CA 0.493 62.643 62.300 -0.249 0.000 1.180 77 V CB -0.867 30.832 31.823 -0.208 0.000 0.932 77 V HN 0.638 nan 8.190 nan 0.000 0.483 78 N N 0.665 119.258 118.700 -0.179 0.000 1.258 78 N HA -0.275 4.467 4.740 0.004 0.000 0.141 78 N C 1.443 176.822 175.510 -0.217 0.000 0.811 78 N CA 2.744 55.685 53.050 -0.180 0.000 0.960 78 N CB -1.398 37.006 38.487 -0.139 0.000 1.205 78 N HN 0.561 nan 8.380 nan 0.000 0.527 79 T N -1.433 113.017 114.554 -0.174 0.000 3.085 79 T HA 0.438 4.790 4.350 0.004 0.000 0.263 79 T C 0.986 175.612 174.700 -0.123 0.000 1.127 79 T CA 1.425 63.423 62.100 -0.170 0.000 1.103 79 T CB -0.083 68.711 68.868 -0.123 0.000 0.921 79 T HN 1.196 nan 8.240 nan 0.000 0.510 80 G N 0.129 108.862 108.800 -0.113 0.000 2.361 80 G HA2 0.392 4.354 3.960 0.004 0.000 0.305 80 G HA3 0.392 4.354 3.960 0.004 0.000 0.305 80 G C -2.126 172.723 174.900 -0.085 0.000 1.367 80 G CA -1.184 43.867 45.100 -0.083 0.000 0.951 80 G HN 0.365 nan 8.290 nan 0.000 0.615 81 L N -0.093 121.085 121.223 -0.075 0.000 2.365 81 L HA 0.729 5.071 4.340 0.004 0.000 0.273 81 L C -0.933 176.017 176.870 0.134 0.000 1.000 81 L CA -0.839 53.968 54.840 -0.055 0.000 0.819 81 L CB 2.261 44.137 42.059 -0.306 0.000 1.284 81 L HN 0.553 nan 8.230 nan 0.000 0.418 82 F N 3.483 123.475 119.950 0.071 0.000 2.382 82 F HA 0.465 4.994 4.527 0.003 0.000 0.361 82 F C 0.497 176.384 175.800 0.145 0.000 1.109 82 F CA -0.599 57.455 58.000 0.089 0.000 1.031 82 F CB 0.398 39.433 39.000 0.059 0.000 1.234 82 F HN 0.477 nan 8.300 nan 0.000 0.445 83 R N 3.452 123.726 120.500 -0.376 0.000 3.188 83 R HA -0.274 4.068 4.340 0.004 0.000 0.247 83 R C -1.350 174.982 176.300 0.053 0.000 0.918 83 R CA 0.769 56.704 56.100 -0.276 0.000 0.629 83 R CB -1.514 28.444 30.300 -0.570 0.000 1.087 83 R HN 0.724 nan 8.270 nan 0.000 0.462 84 W N 1.032 122.311 121.300 -0.036 0.000 2.417 84 W HA 0.494 5.156 4.660 0.003 0.000 0.317 84 W C -0.364 176.196 176.519 0.069 0.000 1.121 84 W CA -0.567 56.792 57.345 0.023 0.000 1.208 84 W CB 1.038 30.513 29.460 0.024 0.000 1.253 84 W HN -0.033 nan 8.180 nan 0.000 0.533 85 V N 6.077 125.701 119.914 -0.483 0.000 2.581 85 V HA 0.628 4.750 4.120 0.004 0.000 0.303 85 V C 0.401 175.765 176.094 -1.217 0.000 1.041 85 V CA -1.248 60.751 62.300 -0.502 0.000 0.907 85 V CB 1.031 32.707 31.823 -0.245 0.000 0.994 85 V HN 0.748 nan 8.190 nan 0.000 0.442 86 A N 5.271 127.492 122.820 -0.999 0.000 2.520 86 A HA 0.450 4.773 4.320 0.004 0.000 0.245 86 A C -1.409 175.858 177.584 -0.529 0.000 1.072 86 A CA -0.656 50.749 52.037 -1.054 0.000 0.761 86 A CB -0.067 18.540 19.000 -0.655 0.000 1.004 86 A HN 0.780 nan 8.150 nan 0.000 0.499 87 P HA 0.019 nan 4.420 nan 0.000 0.227 87 P C 0.065 177.300 177.300 -0.109 0.000 1.161 87 P CA 0.809 63.796 63.100 -0.188 0.000 0.788 87 P CB 0.289 31.939 31.700 -0.084 0.000 0.822 88 N N -0.468 118.176 118.700 -0.093 0.000 2.531 88 N HA 0.184 4.926 4.740 0.004 0.000 0.290 88 N C -0.489 174.994 175.510 -0.044 0.000 1.257 88 N CA -0.629 52.391 53.050 -0.050 0.000 0.863 88 N CB 0.376 38.849 38.487 -0.023 0.000 1.320 88 N HN -0.143 nan 8.380 nan 0.000 0.538 89 N N 0.178 118.867 118.700 -0.018 0.000 2.508 89 N HA 0.206 4.948 4.740 0.004 0.000 0.253 89 N C -0.578 174.943 175.510 0.018 0.000 1.145 89 N CA -0.356 52.695 53.050 0.002 0.000 0.973 89 N CB 0.430 38.919 38.487 0.004 0.000 1.305 89 N HN 0.232 nan 8.380 nan 0.000 0.506 90 V N -0.016 119.919 119.914 0.034 0.000 2.769 90 V HA 0.635 4.757 4.120 0.004 0.000 0.312 90 V C -0.446 175.736 176.094 0.145 0.000 1.061 90 V CA -0.873 61.453 62.300 0.044 0.000 0.931 90 V CB 1.994 33.804 31.823 -0.021 0.000 1.010 90 V HN 0.509 nan 8.190 nan 0.000 0.433 91 Q N 1.175 121.052 119.800 0.128 0.000 2.352 91 Q HA 0.640 4.982 4.340 0.004 0.000 0.270 91 Q C -0.462 175.603 176.000 0.108 0.000 1.006 91 Q CA 0.324 56.221 55.803 0.157 0.000 0.880 91 Q CB 2.066 30.858 28.738 0.089 0.000 1.392 91 Q HN 2.040 nan 8.270 nan 0.000 0.401 92 G N 1.053 109.924 108.800 0.118 0.000 2.331 92 G HA2 0.317 4.280 3.960 0.004 0.000 0.402 92 G HA3 0.317 4.280 3.960 0.004 0.000 0.402 92 G C -1.154 173.783 174.900 0.062 0.000 1.275 92 G CA -0.481 44.658 45.100 0.065 0.000 1.003 92 G HN 0.924 nan 8.290 nan 0.000 0.500 93 A N -0.160 122.671 122.820 0.018 0.000 2.540 93 A HA 0.503 4.826 4.320 0.004 0.000 0.239 93 A C 0.946 178.514 177.584 -0.026 0.000 1.061 93 A CA 0.120 52.149 52.037 -0.014 0.000 0.758 93 A CB -0.186 18.788 19.000 -0.043 0.000 0.991 93 A HN 1.040 nan 8.150 nan 0.000 0.502 94 I N 2.885 123.423 120.570 -0.052 0.000 2.517 94 I HA 0.091 4.263 4.170 0.004 0.000 0.285 94 I C 0.236 176.254 176.117 -0.165 0.000 1.106 94 I CA 0.537 61.781 61.300 -0.093 0.000 1.402 94 I CB 0.123 38.062 38.000 -0.101 0.000 1.399 94 I HN 0.526 nan 8.210 nan 0.000 0.535 95 T N 7.832 122.313 114.554 -0.122 0.000 2.771 95 T HA 0.518 4.870 4.350 0.004 0.000 0.281 95 T C 0.094 174.737 174.700 -0.094 0.000 0.982 95 T CA -0.516 61.511 62.100 -0.121 0.000 0.978 95 T CB 1.304 70.127 68.868 -0.074 0.000 0.930 95 T HN 0.287 nan 8.240 nan 0.000 0.447 96 L N 4.558 125.726 121.223 -0.093 0.000 2.312 96 L HA 0.662 5.004 4.340 0.004 0.000 0.281 96 L C -0.396 176.507 176.870 0.055 0.000 1.070 96 L CA -0.690 54.144 54.840 -0.010 0.000 0.805 96 L CB 0.756 42.832 42.059 0.029 0.000 1.174 96 L HN 0.528 nan 8.230 nan 0.000 0.434 97 I N 1.641 122.270 120.570 0.099 0.000 2.752 97 I HA 0.241 4.413 4.170 0.004 0.000 0.295 97 I C -1.079 175.189 176.117 0.252 0.000 1.219 97 I CA -0.732 60.661 61.300 0.155 0.000 1.030 97 I CB 2.113 40.171 38.000 0.097 0.000 1.259 97 I HN 0.318 nan 8.210 nan 0.000 0.423 98 Y N 4.156 124.573 120.300 0.195 0.000 2.377 98 Y HA 0.254 4.806 4.550 0.003 0.000 0.330 98 Y C 0.422 176.419 175.900 0.163 0.000 1.108 98 Y CA -0.056 58.164 58.100 0.199 0.000 1.308 98 Y CB 0.687 39.246 38.460 0.164 0.000 1.216 98 Y HN 0.539 nan 8.280 nan 0.000 0.518 99 N N 5.041 123.522 118.700 -0.365 0.000 2.415 99 N HA 0.129 4.871 4.740 0.004 0.000 0.250 99 N C -1.510 173.737 175.510 -0.439 0.000 1.127 99 N CA 0.203 53.071 53.050 -0.303 0.000 0.945 99 N CB -0.027 38.298 38.487 -0.270 0.000 1.196 99 N HN 0.710 nan 8.380 nan 0.000 0.499 100 D N 1.188 121.421 120.400 -0.279 0.000 2.626 100 D HA 0.330 4.972 4.640 0.004 0.000 0.278 100 D C -1.006 175.222 176.300 -0.119 0.000 1.211 100 D CA -0.513 53.267 54.000 -0.365 0.000 0.903 100 D CB 1.730 42.077 40.800 -0.756 0.000 1.408 100 D HN 0.034 nan 8.370 nan 0.000 0.454 101 V N 2.437 122.309 119.914 -0.070 0.000 2.555 101 V HA 0.295 4.417 4.120 0.004 0.000 0.286 101 V C -1.909 174.324 176.094 0.232 0.000 1.044 101 V CA -1.094 61.243 62.300 0.062 0.000 1.026 101 V CB 0.886 32.732 31.823 0.038 0.000 0.981 101 V HN 0.462 nan 8.190 nan 0.000 0.480 102 P HA 0.197 nan 4.420 nan 0.000 0.265 102 P C 0.985 178.392 177.300 0.179 0.000 1.193 102 P CA 1.318 64.548 63.100 0.217 0.000 0.765 102 P CB 0.597 32.353 31.700 0.093 0.000 0.823 103 G N 2.199 111.106 108.800 0.178 0.000 2.199 103 G HA2 -0.275 3.687 3.960 0.004 0.000 0.254 103 G HA3 -0.275 3.687 3.960 0.004 0.000 0.254 103 G C 0.706 175.707 174.900 0.168 0.000 0.982 103 G CA 0.602 45.782 45.100 0.133 0.000 0.632 103 G HN 0.708 nan 8.290 nan 0.000 0.529 104 T N -2.998 111.700 114.554 0.240 0.000 3.129 104 T HA 0.394 4.746 4.350 0.004 0.000 0.267 104 T C 1.463 176.268 174.700 0.174 0.000 1.018 104 T CA 0.581 62.782 62.100 0.168 0.000 0.903 104 T CB -0.075 68.855 68.868 0.102 0.000 1.067 104 T HN 0.239 nan 8.240 nan 0.000 0.549 105 Y N 1.913 122.257 120.300 0.072 0.000 2.616 105 Y HA 0.282 4.835 4.550 0.004 0.000 0.296 105 Y C 2.463 178.392 175.900 0.048 0.000 1.154 105 Y CA 0.130 58.277 58.100 0.078 0.000 1.325 105 Y CB -0.650 37.851 38.460 0.068 0.000 1.007 105 Y HN 0.437 nan 8.280 nan 0.000 0.542 106 G N 0.787 109.688 108.800 0.168 0.000 2.432 106 G HA2 -0.287 3.676 3.960 0.004 0.000 0.219 106 G HA3 -0.287 3.676 3.960 0.004 0.000 0.219 106 G C 1.352 176.288 174.900 0.061 0.000 1.135 106 G CA 1.062 46.221 45.100 0.098 0.000 0.767 106 G HN 0.481 nan 8.290 nan 0.000 0.550 107 N N 0.522 119.253 118.700 0.052 0.000 2.268 107 N HA 0.066 4.808 4.740 0.004 0.000 0.204 107 N C -0.262 175.249 175.510 0.001 0.000 1.124 107 N CA -0.477 52.586 53.050 0.022 0.000 0.838 107 N CB -0.339 38.161 38.487 0.020 0.000 0.994 107 N HN 0.034 nan 8.380 nan 0.000 0.489 108 N N 0.551 119.254 118.700 0.005 0.000 2.530 108 N HA 0.308 5.050 4.740 0.004 0.000 0.277 108 N C -0.297 175.163 175.510 -0.083 0.000 1.168 108 N CA -0.205 52.819 53.050 -0.044 0.000 0.979 108 N CB 1.272 39.712 38.487 -0.078 0.000 1.141 108 N HN 0.389 nan 8.380 nan 0.000 0.459 109 S N -1.088 114.536 115.700 -0.127 0.000 2.618 109 S HA 0.906 5.378 4.470 0.004 0.000 0.277 109 S C 0.108 174.599 174.600 -0.182 0.000 1.138 109 S CA -0.295 57.831 58.200 -0.123 0.000 0.844 109 S CB 1.578 64.735 63.200 -0.071 0.000 1.127 109 S HN 0.946 nan 8.310 nan 0.000 0.474 110 G N 0.449 109.160 108.800 -0.150 0.000 2.760 110 G HA2 0.351 4.313 3.960 0.004 0.000 0.246 110 G HA3 0.351 4.313 3.960 0.004 0.000 0.246 110 G C -0.286 174.444 174.900 -0.283 0.000 1.359 110 G CA 0.056 45.059 45.100 -0.161 0.000 0.861 110 G HN 2.414 nan 8.290 nan 0.000 0.541 111 S N -1.537 113.982 115.700 -0.302 0.000 2.588 111 S HA 0.812 5.284 4.470 0.004 0.000 0.269 111 S C -1.182 173.207 174.600 -0.353 0.000 1.157 111 S CA -0.861 57.135 58.200 -0.340 0.000 0.824 111 S CB 1.843 64.973 63.200 -0.117 0.000 1.126 111 S HN 1.428 nan 8.310 nan 0.000 0.464 112 F N 1.204 121.187 119.950 0.056 0.000 2.458 112 F HA 0.701 5.231 4.527 0.004 0.000 0.330 112 F C 0.857 176.687 175.800 0.049 0.000 1.082 112 F CA -0.904 57.125 58.000 0.048 0.000 0.995 112 F CB 1.964 41.007 39.000 0.072 0.000 1.170 112 F HN 0.609 nan 8.300 nan 0.000 0.478 113 S N 1.501 117.341 115.700 0.234 0.000 2.499 113 S HA 0.712 5.184 4.470 0.004 0.000 0.279 113 S C -0.715 173.952 174.600 0.112 0.000 1.219 113 S CA -0.567 57.703 58.200 0.118 0.000 1.062 113 S CB 1.030 64.266 63.200 0.059 0.000 0.978 113 S HN 0.334 nan 8.310 nan 0.000 0.489 114 V N 4.598 124.573 119.914 0.102 0.000 2.686 114 V HA 0.454 4.577 4.120 0.004 0.000 0.306 114 V C -0.541 175.610 176.094 0.095 0.000 1.065 114 V CA -1.051 61.338 62.300 0.148 0.000 0.894 114 V CB 2.054 34.065 31.823 0.313 0.000 1.004 114 V HN 0.738 nan 8.190 nan 0.000 0.424 115 N N 3.928 122.680 118.700 0.086 0.000 2.399 115 N HA 0.733 5.475 4.740 0.004 0.000 0.295 115 N C -1.122 174.483 175.510 0.159 0.000 1.048 115 N CA -0.307 52.793 53.050 0.084 0.000 0.886 115 N CB 2.586 41.095 38.487 0.036 0.000 1.185 115 N HN 0.585 nan 8.380 nan 0.000 0.487 116 I N 0.414 121.116 120.570 0.219 0.000 2.533 116 I HA 0.528 4.700 4.170 0.004 0.000 0.290 116 I C 0.310 176.523 176.117 0.160 0.000 1.056 116 I CA -0.806 60.613 61.300 0.197 0.000 1.057 116 I CB 2.394 40.541 38.000 0.243 0.000 1.240 116 I HN 0.402 nan 8.210 nan 0.000 0.423 117 G N 4.041 112.908 108.800 0.112 0.000 2.660 117 G HA2 0.561 4.523 3.960 0.004 0.000 0.294 117 G HA3 0.561 4.523 3.960 0.004 0.000 0.294 117 G C -1.501 173.443 174.900 0.072 0.000 1.369 117 G CA -0.766 44.386 45.100 0.087 0.000 0.912 117 G HN 0.442 nan 8.290 nan 0.000 0.479 118 K N 0.941 121.372 120.400 0.052 0.000 2.205 118 K HA 0.384 4.706 4.320 0.004 0.000 0.279 118 K C -0.723 175.878 176.600 0.003 0.000 1.027 118 K CA -0.510 55.792 56.287 0.025 0.000 0.932 118 K CB 1.150 33.650 32.500 -0.001 0.000 1.032 118 K HN 0.421 nan 8.250 nan 0.000 0.466 119 D N 1.542 121.935 120.400 -0.012 0.000 2.494 119 D HA 0.110 4.752 4.640 0.004 0.000 0.259 119 D C -0.105 176.174 176.300 -0.036 0.000 1.109 119 D CA -0.580 53.401 54.000 -0.033 0.000 1.040 119 D CB 0.845 41.606 40.800 -0.065 0.000 1.175 119 D HN 0.331 nan 8.370 nan 0.000 0.584 120 Q N 0.199 119.976 119.800 -0.037 0.000 2.337 120 Q HA 0.361 4.703 4.340 0.004 0.000 0.270 120 Q C -0.012 175.965 176.000 -0.038 0.000 1.002 120 Q CA 0.131 55.914 55.803 -0.033 0.000 0.888 120 Q CB 0.852 29.574 28.738 -0.026 0.000 1.222 120 Q HN 0.448 nan 8.270 nan 0.000 0.400 121 S N 0.000 115.678 115.700 -0.037 0.000 2.498 121 S HA 0.000 4.472 4.470 0.004 0.000 0.327 121 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 121 S CB 0.000 63.169 63.200 -0.053 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517