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 1n18_1_H DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.606 177.584 0.036 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 T N -1.897 112.685 114.554 0.047 0.000 3.022 2 T HA 0.416 4.766 4.350 -0.000 0.000 0.250 2 T C 0.412 175.166 174.700 0.089 0.000 1.060 2 T CA 0.706 62.843 62.100 0.063 0.000 1.013 2 T CB -0.212 68.690 68.868 0.057 0.000 0.982 2 T HN 0.612 nan 8.240 nan 0.000 0.508 3 K N 0.301 120.754 120.400 0.087 0.000 2.523 3 K HA 0.774 5.094 4.320 -0.000 0.000 0.257 3 K C -1.504 175.158 176.600 0.103 0.000 0.932 3 K CA -0.824 55.535 56.287 0.119 0.000 0.812 3 K CB 2.636 35.206 32.500 0.116 0.000 1.326 3 K HN 0.222 nan 8.250 nan 0.000 0.433 4 A N 1.130 124.040 122.820 0.151 0.000 2.569 4 A HA 0.891 5.211 4.320 -0.000 0.000 0.290 4 A C -1.712 176.001 177.584 0.215 0.000 1.136 4 A CA -0.743 51.369 52.037 0.126 0.000 0.710 4 A CB 2.082 21.097 19.000 0.024 0.000 1.303 4 A HN 0.417 nan 8.150 nan 0.000 0.413 5 V N -1.059 118.955 119.914 0.166 0.000 3.147 5 V HA 0.830 4.950 4.120 -0.000 0.000 0.299 5 V C -1.269 174.900 176.094 0.124 0.000 1.302 5 V CA 0.253 62.641 62.300 0.146 0.000 1.015 5 V CB 2.032 33.864 31.823 0.016 0.000 1.086 5 V HN 2.340 nan 8.190 nan 0.000 0.437 6 A N 4.372 127.264 122.820 0.119 0.000 2.381 6 A HA 0.813 5.133 4.320 -0.000 0.000 0.299 6 A C -1.324 176.271 177.584 0.019 0.000 1.049 6 A CA -0.478 51.607 52.037 0.079 0.000 0.715 6 A CB 1.929 21.019 19.000 0.151 0.000 1.222 6 A HN 1.208 nan 8.150 nan 0.000 0.428 7 V N 4.003 123.917 119.914 -0.000 0.000 2.348 7 V HA 0.275 4.395 4.120 -0.000 0.000 0.270 7 V C -0.049 176.037 176.094 -0.014 0.000 1.037 7 V CA -0.146 62.145 62.300 -0.016 0.000 0.872 7 V CB 0.742 32.554 31.823 -0.018 0.000 1.002 7 V HN 0.723 nan 8.190 nan 0.000 0.464 8 L N 6.311 127.526 121.223 -0.014 0.000 2.290 8 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 8 L C 0.189 177.044 176.870 -0.025 0.000 1.078 8 L CA -0.090 54.741 54.840 -0.016 0.000 0.815 8 L CB 0.573 42.632 42.059 -0.000 0.000 1.162 8 L HN 0.590 nan 8.230 nan 0.000 0.435 9 K N 1.815 122.197 120.400 -0.030 0.000 2.512 9 K HA 0.843 5.163 4.320 -0.000 0.000 0.263 9 K C -0.298 176.280 176.600 -0.037 0.000 0.966 9 K CA -0.803 55.465 56.287 -0.031 0.000 0.851 9 K CB 2.705 35.189 32.500 -0.026 0.000 1.395 9 K HN 0.700 nan 8.250 nan 0.000 0.440 10 G N -0.237 108.543 108.800 -0.034 0.000 2.753 10 G HA2 0.131 4.091 3.960 -0.000 0.000 0.303 10 G HA3 0.131 4.091 3.960 -0.000 0.000 0.303 10 G C -0.735 174.150 174.900 -0.026 0.000 1.242 10 G CA -0.351 44.728 45.100 -0.035 0.000 0.810 10 G HN 0.498 nan 8.290 nan 0.000 0.515 11 D N -0.215 120.171 120.400 -0.023 0.000 2.305 11 D HA 0.150 4.790 4.640 -0.000 0.000 0.206 11 D C 1.552 177.844 176.300 -0.013 0.000 0.974 11 D CA 1.026 55.017 54.000 -0.015 0.000 0.871 11 D CB 0.570 41.363 40.800 -0.011 0.000 0.947 11 D HN 0.410 nan 8.370 nan 0.000 0.516 12 G N 1.131 109.922 108.800 -0.015 0.000 2.641 12 G HA2 0.254 4.214 3.960 -0.000 0.000 0.239 12 G HA3 0.254 4.214 3.960 -0.000 0.000 0.239 12 G C -1.493 173.397 174.900 -0.018 0.000 1.402 12 G CA -0.424 44.668 45.100 -0.013 0.000 1.046 12 G HN -0.074 nan 8.290 nan 0.000 0.565 13 P HA 0.077 nan 4.420 nan 0.000 0.236 13 P C 0.362 177.643 177.300 -0.032 0.000 1.177 13 P CA 0.084 63.171 63.100 -0.022 0.000 0.773 13 P CB 0.139 31.828 31.700 -0.018 0.000 0.878 14 V N 3.140 123.029 119.914 -0.041 0.000 2.529 14 V HA 0.053 4.173 4.120 -0.000 0.000 0.292 14 V C 0.625 176.691 176.094 -0.046 0.000 1.028 14 V CA 0.562 62.828 62.300 -0.057 0.000 1.074 14 V CB -0.426 31.352 31.823 -0.076 0.000 0.958 14 V HN 0.360 nan 8.190 nan 0.000 0.481 15 Q N 3.906 123.679 119.800 -0.045 0.000 2.522 15 Q HA 0.821 5.161 4.340 -0.000 0.000 0.285 15 Q C -0.543 175.434 176.000 -0.038 0.000 0.982 15 Q CA -0.705 55.077 55.803 -0.036 0.000 0.805 15 Q CB 2.641 31.361 28.738 -0.030 0.000 1.457 15 Q HN 0.848 nan 8.270 nan 0.000 0.394 16 G N 0.463 109.243 108.800 -0.033 0.000 2.349 16 G HA2 0.498 4.458 3.960 -0.000 0.000 0.294 16 G HA3 0.498 4.458 3.960 -0.000 0.000 0.294 16 G C -1.861 173.010 174.900 -0.047 0.000 1.380 16 G CA -0.852 44.223 45.100 -0.041 0.000 0.811 16 G HN 0.560 nan 8.290 nan 0.000 0.519 17 I N 0.906 121.430 120.570 -0.077 0.000 2.478 17 I HA 0.420 4.590 4.170 -0.000 0.000 0.287 17 I C -0.866 175.133 176.117 -0.197 0.000 1.042 17 I CA -0.810 60.421 61.300 -0.115 0.000 1.067 17 I CB 1.927 39.853 38.000 -0.123 0.000 1.233 17 I HN 0.172 nan 8.210 nan 0.000 0.431 18 I N 5.647 126.098 120.570 -0.198 0.000 2.406 18 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 18 I C -0.329 175.488 176.117 -0.501 0.000 0.999 18 I CA -0.599 60.496 61.300 -0.342 0.000 1.124 18 I CB 1.573 39.464 38.000 -0.181 0.000 1.289 18 I HN 0.534 nan 8.210 nan 0.000 0.441 19 N N 5.711 123.903 118.700 -0.847 0.000 2.456 19 N HA 0.593 5.333 4.740 -0.000 0.000 0.296 19 N C -1.270 173.809 175.510 -0.719 0.000 1.102 19 N CA -0.268 52.323 53.050 -0.764 0.000 0.924 19 N CB 2.262 39.991 38.487 -1.263 0.000 1.186 19 N HN 0.252 nan 8.380 nan 0.000 0.492 20 F N 0.176 120.073 119.950 -0.089 0.000 2.547 20 F HA 0.334 4.861 4.527 -0.000 0.000 0.316 20 F C 0.341 176.200 175.800 0.098 0.000 1.121 20 F CA -0.727 57.293 58.000 0.033 0.000 0.911 20 F CB 2.150 41.160 39.000 0.017 0.000 1.179 20 F HN 0.319 nan 8.300 nan 0.000 0.443 21 E N 2.837 123.220 120.200 0.304 0.000 2.275 21 E HA 0.319 4.669 4.350 -0.000 0.000 0.270 21 E C -1.707 175.005 176.600 0.186 0.000 0.882 21 E CA -0.683 55.859 56.400 0.236 0.000 0.758 21 E CB 1.959 31.807 29.700 0.248 0.000 1.195 21 E HN 0.724 nan 8.360 nan 0.000 0.419 22 Q N 4.986 124.871 119.800 0.142 0.000 2.414 22 Q HA 0.257 4.597 4.340 -0.000 0.000 0.256 22 Q C -0.271 175.778 176.000 0.081 0.000 0.974 22 Q CA -0.381 55.488 55.803 0.110 0.000 0.723 22 Q CB 1.068 29.868 28.738 0.105 0.000 1.281 22 Q HN 0.564 nan 8.270 nan 0.000 0.470 23 K N 1.654 122.097 120.400 0.070 0.000 2.097 23 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 23 K C -0.191 176.435 176.600 0.043 0.000 1.050 23 K CA 0.981 57.299 56.287 0.053 0.000 0.938 23 K CB 0.332 32.858 32.500 0.044 0.000 0.718 23 K HN 0.540 nan 8.250 nan 0.000 0.442 24 E N 0.379 120.605 120.200 0.044 0.000 2.191 24 E HA 0.042 4.392 4.350 -0.000 0.000 0.278 24 E C 0.677 177.299 176.600 0.037 0.000 0.972 24 E CA -0.305 56.117 56.400 0.035 0.000 0.804 24 E CB 1.690 31.409 29.700 0.032 0.000 1.110 24 E HN 0.093 nan 8.360 nan 0.000 0.394 25 S N 3.107 118.824 115.700 0.029 0.000 2.407 25 S HA -0.246 4.224 4.470 -0.000 0.000 0.235 25 S C 1.069 175.685 174.600 0.026 0.000 1.036 25 S CA 1.769 59.984 58.200 0.025 0.000 1.013 25 S CB -0.197 63.012 63.200 0.016 0.000 0.820 25 S HN 0.689 nan 8.310 nan 0.000 0.476 26 N N 1.025 119.740 118.700 0.026 0.000 2.241 26 N HA 0.278 5.018 4.740 -0.000 0.000 0.238 26 N C 0.369 175.901 175.510 0.037 0.000 1.244 26 N CA 0.176 53.242 53.050 0.026 0.000 0.880 26 N CB -0.084 38.409 38.487 0.011 0.000 1.179 26 N HN 0.418 nan 8.380 nan 0.000 0.513 27 G N 1.269 110.094 108.800 0.043 0.000 2.543 27 G HA2 0.447 4.407 3.960 -0.000 0.000 0.290 27 G HA3 0.447 4.407 3.960 -0.000 0.000 0.290 27 G C -2.572 172.365 174.900 0.062 0.000 1.310 27 G CA -1.199 43.929 45.100 0.047 0.000 1.025 27 G HN 0.072 nan 8.290 nan 0.000 0.502 28 P HA 0.184 nan 4.420 nan 0.000 0.271 28 P C -0.626 176.734 177.300 0.100 0.000 1.218 28 P CA -0.116 63.031 63.100 0.078 0.000 0.780 28 P CB 1.364 33.104 31.700 0.067 0.000 0.901 29 V N 3.957 123.948 119.914 0.127 0.000 2.370 29 V HA 0.228 4.348 4.120 -0.000 0.000 0.283 29 V C 0.736 176.940 176.094 0.185 0.000 1.023 29 V CA -0.528 61.875 62.300 0.172 0.000 0.857 29 V CB 0.945 32.898 31.823 0.215 0.000 0.985 29 V HN 0.445 nan 8.190 nan 0.000 0.443 30 K N 3.576 124.088 120.400 0.187 0.000 2.205 30 K HA 0.637 4.957 4.320 -0.000 0.000 0.279 30 K C -0.978 175.742 176.600 0.200 0.000 1.027 30 K CA -0.456 55.941 56.287 0.184 0.000 0.932 30 K CB 1.823 34.429 32.500 0.176 0.000 1.032 30 K HN 0.451 nan 8.250 nan 0.000 0.466 31 V N 4.715 124.713 119.914 0.139 0.000 2.444 31 V HA 0.469 4.589 4.120 -0.000 0.000 0.294 31 V C -0.721 175.408 176.094 0.058 0.000 1.022 31 V CA -0.881 61.387 62.300 -0.053 0.000 0.850 31 V CB 0.794 32.579 31.823 -0.062 0.000 0.992 31 V HN 0.813 nan 8.190 nan 0.000 0.426 32 W N 3.655 124.845 121.300 -0.184 0.000 3.127 32 W HA 0.910 5.570 4.660 -0.000 0.000 0.330 32 W C -0.213 176.229 176.519 -0.129 0.000 1.187 32 W CA -0.551 56.720 57.345 -0.125 0.000 1.198 32 W CB 1.581 30.994 29.460 -0.078 0.000 1.408 32 W HN 0.953 nan 8.180 nan 0.000 0.529 33 G N 0.636 109.422 108.800 -0.024 0.000 2.344 33 G HA2 0.393 4.353 3.960 -0.000 0.000 0.282 33 G HA3 0.393 4.353 3.960 -0.000 0.000 0.282 33 G C -2.007 172.858 174.900 -0.057 0.000 1.281 33 G CA -0.236 44.754 45.100 -0.185 0.000 0.877 33 G HN 0.816 nan 8.290 nan 0.000 0.494 34 S N -1.095 114.555 115.700 -0.083 0.000 2.541 34 S HA 0.815 5.285 4.470 -0.000 0.000 0.280 34 S C -1.140 173.419 174.600 -0.069 0.000 1.112 34 S CA -0.672 57.495 58.200 -0.056 0.000 0.925 34 S CB 1.127 64.316 63.200 -0.019 0.000 1.067 34 S HN 0.744 nan 8.310 nan 0.000 0.479 35 I N 4.052 124.577 120.570 -0.074 0.000 2.533 35 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 35 I C -0.388 175.685 176.117 -0.074 0.000 1.056 35 I CA -0.763 60.492 61.300 -0.074 0.000 1.057 35 I CB 2.266 40.211 38.000 -0.091 0.000 1.240 35 I HN 0.682 nan 8.210 nan 0.000 0.423 36 K N 2.757 123.119 120.400 -0.063 0.000 2.331 36 K HA 0.831 5.151 4.320 -0.000 0.000 0.238 36 K C 0.602 177.163 176.600 -0.064 0.000 1.058 36 K CA -0.429 55.824 56.287 -0.056 0.000 0.871 36 K CB 1.796 34.274 32.500 -0.037 0.000 1.292 36 K HN 0.706 nan 8.250 nan 0.000 0.470 37 G N -0.017 108.752 108.800 -0.051 0.000 2.148 37 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 37 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 37 G C -0.258 174.602 174.900 -0.066 0.000 0.981 37 G CA 0.428 45.500 45.100 -0.047 0.000 0.670 37 G HN 0.338 nan 8.290 nan 0.000 0.528 38 L N 1.305 122.467 121.223 -0.100 0.000 2.379 38 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 38 L C 1.447 178.304 176.870 -0.021 0.000 1.084 38 L CA -0.331 54.408 54.840 -0.169 0.000 0.802 38 L CB 1.291 43.126 42.059 -0.373 0.000 1.175 38 L HN 0.329 nan 8.230 nan 0.000 0.448 39 T N -1.515 113.100 114.554 0.102 0.000 2.919 39 T HA 0.106 4.456 4.350 -0.000 0.000 0.302 39 T C 0.043 174.892 174.700 0.249 0.000 1.031 39 T CA -0.748 61.457 62.100 0.176 0.000 1.127 39 T CB 0.945 69.928 68.868 0.191 0.000 0.952 39 T HN 0.637 nan 8.240 nan 0.000 0.540 40 E N 1.338 121.610 120.200 0.120 0.000 2.502 40 E HA 0.374 4.724 4.350 -0.000 0.000 0.261 40 E C 0.817 177.463 176.600 0.076 0.000 0.974 40 E CA 0.906 57.359 56.400 0.089 0.000 0.936 40 E CB -0.465 29.261 29.700 0.043 0.000 0.926 40 E HN 1.161 nan 8.360 nan 0.000 0.459 41 G N 2.418 111.255 108.800 0.062 0.000 2.409 41 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.421 41 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.421 41 G C -0.847 174.034 174.900 -0.031 0.000 1.259 41 G CA -0.542 44.553 45.100 -0.008 0.000 1.011 41 G HN 0.574 nan 8.290 nan 0.000 0.497 42 L N 1.409 122.558 121.223 -0.122 0.000 2.416 42 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 42 L C 0.291 176.972 176.870 -0.316 0.000 1.161 42 L CA -0.311 54.458 54.840 -0.118 0.000 0.845 42 L CB 0.632 42.647 42.059 -0.073 0.000 1.119 42 L HN 0.541 nan 8.230 nan 0.000 0.464 43 H N 1.714 120.796 119.070 0.021 0.000 2.877 43 H HA 0.204 4.760 4.556 -0.000 0.000 0.347 43 H C 0.022 175.400 175.328 0.083 0.000 1.042 43 H CA -0.642 55.441 56.048 0.057 0.000 1.276 43 H CB 1.993 31.781 29.762 0.043 0.000 1.681 43 H HN 0.758 nan 8.280 nan 0.000 0.521 44 G N 1.587 110.515 108.800 0.213 0.000 2.391 44 G HA2 0.143 4.103 3.960 -0.000 0.000 0.234 44 G HA3 0.143 4.103 3.960 -0.000 0.000 0.234 44 G C -0.912 174.060 174.900 0.120 0.000 1.284 44 G CA 0.243 45.394 45.100 0.085 0.000 0.873 44 G HN 0.380 nan 8.290 nan 0.000 0.549 45 F N 2.413 122.094 119.950 -0.448 0.000 2.831 45 F HA 0.454 4.981 4.527 -0.000 0.000 0.346 45 F C -0.406 175.186 175.800 -0.347 0.000 1.224 45 F CA -0.883 56.962 58.000 -0.259 0.000 1.048 45 F CB 1.057 40.019 39.000 -0.063 0.000 1.339 45 F HN 0.661 nan 8.300 nan 0.000 0.514 46 H N 2.408 121.468 119.070 -0.017 0.000 2.946 46 H HA 0.712 5.268 4.556 -0.000 0.000 0.365 46 H C -1.352 173.940 175.328 -0.060 0.000 1.197 46 H CA -1.450 54.537 56.048 -0.101 0.000 1.131 46 H CB 2.109 31.695 29.762 -0.294 0.000 1.849 46 H HN 0.169 nan 8.280 nan 0.000 0.555 47 V N 2.551 122.517 119.914 0.087 0.000 2.350 47 V HA 0.133 4.253 4.120 -0.000 0.000 0.276 47 V C 0.025 176.209 176.094 0.149 0.000 1.028 47 V CA -0.441 61.901 62.300 0.070 0.000 0.860 47 V CB 0.252 32.081 31.823 0.009 0.000 0.990 47 V HN 0.718 nan 8.190 nan 0.000 0.453 48 H N 2.665 121.732 119.070 -0.005 0.000 2.488 48 H HA 0.213 4.769 4.556 -0.000 0.000 0.347 48 H C 0.903 176.157 175.328 -0.122 0.000 1.174 48 H CA -0.385 55.676 56.048 0.022 0.000 1.307 48 H CB 2.085 31.890 29.762 0.072 0.000 1.517 48 H HN 0.720 nan 8.280 nan 0.000 0.554 49 E N 1.698 121.820 120.200 -0.130 0.000 2.070 49 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 49 E C -0.444 175.791 176.600 -0.609 0.000 1.004 49 E CA 1.220 57.324 56.400 -0.492 0.000 0.805 49 E CB 0.206 29.394 29.700 -0.853 0.000 0.744 49 E HN 0.254 nan 8.360 nan 0.000 0.451 50 F N -0.815 119.137 119.950 0.004 0.000 2.443 50 F HA 0.411 4.938 4.527 -0.000 0.000 0.335 50 F C 0.984 176.759 175.800 -0.042 0.000 1.104 50 F CA -0.728 57.255 58.000 -0.030 0.000 1.013 50 F CB 1.737 40.735 39.000 -0.004 0.000 1.136 50 F HN -0.137 nan 8.300 nan 0.000 0.470 51 G N 1.099 109.974 108.800 0.125 0.000 3.709 51 G HA2 0.069 4.029 3.960 -0.000 0.000 0.272 51 G HA3 0.069 4.029 3.960 -0.000 0.000 0.272 51 G C -0.713 174.216 174.900 0.047 0.000 1.259 51 G CA -0.149 44.974 45.100 0.038 0.000 1.512 51 G HN 0.499 nan 8.290 nan 0.000 0.625 52 D N 0.186 120.636 120.400 0.082 0.000 2.392 52 D HA 0.097 4.737 4.640 -0.000 0.000 0.228 52 D C 0.289 176.602 176.300 0.022 0.000 1.074 52 D CA -0.529 53.493 54.000 0.037 0.000 0.838 52 D CB 0.525 41.337 40.800 0.020 0.000 1.067 52 D HN 0.249 nan 8.370 nan 0.000 0.511 53 N N 2.504 121.205 118.700 0.002 0.000 2.273 53 N HA -0.049 4.691 4.740 -0.000 0.000 0.231 53 N C 0.991 176.494 175.510 -0.011 0.000 1.134 53 N CA 0.042 53.087 53.050 -0.007 0.000 0.856 53 N CB 0.479 38.958 38.487 -0.014 0.000 1.068 53 N HN 0.395 nan 8.380 nan 0.000 0.510 54 T N -2.631 111.916 114.554 -0.012 0.000 2.915 54 T HA 0.011 4.361 4.350 -0.000 0.000 0.269 54 T C 1.032 175.724 174.700 -0.013 0.000 1.071 54 T CA 0.765 62.856 62.100 -0.015 0.000 1.132 54 T CB 0.010 68.865 68.868 -0.022 0.000 0.878 54 T HN 0.168 nan 8.240 nan 0.000 0.479 55 A N 0.618 123.432 122.820 -0.009 0.000 3.214 55 A HA 0.746 5.065 4.320 -0.000 0.000 0.304 55 A C 1.109 178.689 177.584 -0.007 0.000 0.969 55 A CA -0.128 51.904 52.037 -0.007 0.000 0.986 55 A CB -0.638 18.360 19.000 -0.004 0.000 1.073 55 A HN 1.109 nan 8.150 nan 0.000 0.487 56 G N -0.412 108.381 108.800 -0.012 0.000 2.564 56 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.273 56 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.273 56 G C 1.019 175.904 174.900 -0.025 0.000 1.242 56 G CA 0.175 45.264 45.100 -0.018 0.000 0.951 56 G HN 0.982 nan 8.290 nan 0.000 0.564 57 c N 0.457 119.033 118.600 -0.040 0.000 2.539 57 c HA 0.222 4.792 4.570 -0.000 0.000 0.268 57 c C 3.027 177.090 174.090 -0.044 0.000 1.395 57 c CA 1.460 57.748 56.329 -0.067 0.000 1.757 57 c CB -1.480 40.962 42.510 -0.113 0.000 1.851 57 c HN 0.815 nan 8.230 nan 0.000 0.545 58 T N 1.604 116.152 114.554 -0.010 0.000 2.788 58 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 58 T C 1.887 176.618 174.700 0.052 0.000 1.044 58 T CA 2.009 64.123 62.100 0.023 0.000 1.139 58 T CB -0.310 68.572 68.868 0.023 0.000 0.867 58 T HN 0.752 nan 8.240 nan 0.000 0.454 59 S N 1.290 117.015 115.700 0.041 0.000 2.607 59 S HA 0.310 4.780 4.470 -0.000 0.000 0.224 59 S C 2.049 176.729 174.600 0.134 0.000 0.969 59 S CA 0.362 58.600 58.200 0.063 0.000 0.927 59 S CB -0.315 62.898 63.200 0.021 0.000 0.772 59 S HN 0.473 nan 8.310 nan 0.000 0.533 60 A N 1.374 124.270 122.820 0.127 0.000 2.168 60 A HA 0.503 4.823 4.320 -0.000 0.000 0.215 60 A C 1.596 179.374 177.584 0.323 0.000 1.152 60 A CA 0.627 52.772 52.037 0.179 0.000 0.716 60 A CB -1.251 17.769 19.000 0.034 0.000 0.794 60 A HN 1.403 nan 8.150 nan 0.000 0.465 61 G N -0.722 108.282 108.800 0.340 0.000 2.642 61 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.231 61 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.231 61 G C -2.457 172.635 174.900 0.320 0.000 1.338 61 G CA -0.181 45.137 45.100 0.363 0.000 0.883 61 G HN 0.502 nan 8.290 nan 0.000 0.570 62 P HA 0.277 nan 4.420 nan 0.000 0.293 62 P C -0.188 177.015 177.300 -0.162 0.000 1.304 62 P CA -0.476 62.611 63.100 -0.021 0.000 0.767 62 P CB 0.372 32.005 31.700 -0.112 0.000 1.247 63 H N -0.856 117.932 119.070 -0.469 0.000 2.928 63 H HA 0.038 4.594 4.556 -0.000 0.000 0.338 63 H C 0.116 175.288 175.328 -0.261 0.000 1.047 63 H CA -0.480 55.301 56.048 -0.445 0.000 1.435 63 H CB -0.038 29.591 29.762 -0.222 0.000 1.428 63 H HN 0.353 nan 8.280 nan 0.000 0.590 64 F N 3.674 123.515 119.950 -0.181 0.000 2.546 64 F HA -0.096 4.431 4.527 -0.000 0.000 0.388 64 F C 0.356 176.040 175.800 -0.193 0.000 1.051 64 F CA -0.163 57.717 58.000 -0.201 0.000 1.130 64 F CB 0.119 39.028 39.000 -0.152 0.000 1.044 64 F HN 0.547 nan 8.300 nan 0.000 0.553 65 N N 8.457 126.914 118.700 -0.404 0.000 2.711 65 N HA 0.252 4.992 4.740 -0.000 0.000 0.263 65 N C -1.966 173.290 175.510 -0.423 0.000 1.667 65 N CA -1.714 51.056 53.050 -0.467 0.000 0.785 65 N CB 0.593 38.778 38.487 -0.503 0.000 1.231 65 N HN 0.247 nan 8.380 nan 0.000 0.503 66 P HA -0.089 nan 4.420 nan 0.000 0.220 66 P C 0.813 177.996 177.300 -0.195 0.000 1.148 66 P CA 0.822 63.718 63.100 -0.341 0.000 0.803 66 P CB 0.534 31.998 31.700 -0.392 0.000 0.782 67 L N -0.634 120.452 121.223 -0.228 0.000 2.612 67 L HA 0.126 4.466 4.340 -0.000 0.000 0.230 67 L C 0.503 177.324 176.870 -0.082 0.000 1.140 67 L CA -0.059 54.712 54.840 -0.115 0.000 0.896 67 L CB -0.792 41.199 42.059 -0.113 0.000 1.065 67 L HN -0.140 nan 8.230 nan 0.000 0.447 68 S N 0.778 116.417 115.700 -0.102 0.000 3.550 68 S HA -0.191 4.279 4.470 -0.000 0.000 0.372 68 S C 0.526 175.111 174.600 -0.024 0.000 0.966 68 S CA 0.749 58.909 58.200 -0.067 0.000 1.229 68 S CB -1.018 62.155 63.200 -0.045 0.000 0.917 68 S HN 0.510 nan 8.310 nan 0.000 0.496 69 R N 0.303 120.811 120.500 0.012 0.000 2.810 69 R HA 0.548 4.888 4.340 -0.000 0.000 0.245 69 R C 0.220 176.611 176.300 0.152 0.000 1.168 69 R CA -1.011 55.120 56.100 0.051 0.000 1.096 69 R CB 0.869 31.179 30.300 0.016 0.000 1.259 69 R HN 0.140 nan 8.270 nan 0.000 0.518 70 K N 0.521 120.958 120.400 0.062 0.000 2.090 70 K HA 0.135 4.455 4.320 -0.000 0.000 0.249 70 K C -0.381 176.066 176.600 -0.255 0.000 0.995 70 K CA -0.591 55.718 56.287 0.037 0.000 0.914 70 K CB 0.817 33.316 32.500 -0.003 0.000 1.057 70 K HN 0.450 nan 8.250 nan 0.000 0.462 71 H N -0.558 118.185 119.070 -0.545 0.000 2.815 71 H HA 0.269 4.825 4.556 -0.000 0.000 0.350 71 H C -0.027 175.091 175.328 -0.350 0.000 1.080 71 H CA 1.059 56.627 56.048 -0.800 0.000 1.433 71 H CB 0.618 30.078 29.762 -0.504 0.000 1.432 71 H HN 0.681 nan 8.280 nan 0.000 0.592 72 G N 1.800 110.041 108.800 -0.931 0.000 2.682 72 G HA2 0.482 4.442 3.960 -0.000 0.000 0.303 72 G HA3 0.482 4.442 3.960 -0.000 0.000 0.303 72 G C -0.470 174.134 174.900 -0.493 0.000 1.341 72 G CA -0.526 44.265 45.100 -0.515 0.000 0.784 72 G HN 0.885 nan 8.290 nan 0.000 0.497 73 G N -0.606 108.063 108.800 -0.219 0.000 2.504 73 G HA2 0.550 4.510 3.960 -0.000 0.000 0.288 73 G HA3 0.550 4.510 3.960 -0.000 0.000 0.288 73 G C -0.748 174.100 174.900 -0.086 0.000 1.182 73 G CA -0.789 44.245 45.100 -0.110 0.000 0.894 73 G HN 0.358 nan 8.290 nan 0.000 0.521 74 P HA -0.125 nan 4.420 nan 0.000 0.217 74 P C 1.055 178.351 177.300 -0.007 0.000 1.148 74 P CA 1.285 64.385 63.100 0.000 0.000 0.828 74 P CB 0.266 31.995 31.700 0.049 0.000 0.783 75 K N -0.783 119.612 120.400 -0.009 0.000 2.486 75 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 75 K C 0.398 176.985 176.600 -0.021 0.000 1.033 75 K CA 0.227 56.510 56.287 -0.007 0.000 1.004 75 K CB -0.210 32.288 32.500 -0.002 0.000 0.798 75 K HN 0.217 nan 8.250 nan 0.000 0.495 76 D N 1.314 121.689 120.400 -0.043 0.000 2.302 76 D HA -0.016 4.624 4.640 -0.000 0.000 0.248 76 D C 0.982 177.252 176.300 -0.051 0.000 1.094 76 D CA -0.014 53.955 54.000 -0.053 0.000 0.897 76 D CB 1.374 42.125 40.800 -0.082 0.000 1.200 76 D HN -0.071 nan 8.370 nan 0.000 0.429 77 E N 1.051 121.227 120.200 -0.040 0.000 2.072 77 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 77 E C 0.067 176.638 176.600 -0.048 0.000 0.985 77 E CA 0.781 57.161 56.400 -0.033 0.000 0.801 77 E CB 0.238 29.925 29.700 -0.023 0.000 0.750 77 E HN 0.412 nan 8.360 nan 0.000 0.452 78 E N 0.830 120.995 120.200 -0.058 0.000 2.052 78 E HA 0.174 4.524 4.350 -0.000 0.000 0.283 78 E C -0.750 175.778 176.600 -0.120 0.000 1.071 78 E CA -0.175 56.182 56.400 -0.071 0.000 0.851 78 E CB 0.065 29.729 29.700 -0.059 0.000 1.066 78 E HN 0.138 nan 8.360 nan 0.000 0.396 79 R N 1.671 122.094 120.500 -0.129 0.000 2.780 79 R HA 0.395 4.735 4.340 -0.000 0.000 0.280 79 R C -1.062 175.171 176.300 -0.112 0.000 1.016 79 R CA -0.858 55.111 56.100 -0.219 0.000 0.854 79 R CB 0.362 30.529 30.300 -0.222 0.000 1.293 79 R HN 0.410 nan 8.270 nan 0.000 0.483 80 H N -0.507 118.484 119.070 -0.131 0.000 2.551 80 H HA 0.212 4.768 4.556 -0.000 0.000 0.358 80 H C 0.720 175.942 175.328 -0.178 0.000 1.151 80 H CA -0.728 55.238 56.048 -0.136 0.000 1.374 80 H CB 1.694 31.438 29.762 -0.029 0.000 1.473 80 H HN 0.256 nan 8.280 nan 0.000 0.574 81 V N 2.225 122.039 119.914 -0.167 0.000 2.490 81 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 81 V C 2.194 178.269 176.094 -0.033 0.000 1.061 81 V CA 2.293 64.457 62.300 -0.226 0.000 1.064 81 V CB -0.594 30.893 31.823 -0.560 0.000 0.670 81 V HN 1.057 nan 8.190 nan 0.000 0.461 82 G N -0.690 108.137 108.800 0.044 0.000 3.026 82 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.208 82 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.208 82 G C 0.070 175.011 174.900 0.068 0.000 1.169 82 G CA -0.173 44.987 45.100 0.100 0.000 0.788 82 G HN 0.442 nan 8.290 nan 0.000 0.533 83 D N 0.926 121.357 120.400 0.051 0.000 2.383 83 D HA 0.164 4.804 4.640 -0.000 0.000 0.245 83 D C 1.093 177.465 176.300 0.121 0.000 1.263 83 D CA 0.033 54.071 54.000 0.065 0.000 0.936 83 D CB 1.236 41.951 40.800 -0.141 0.000 1.053 83 D HN 0.127 nan 8.370 nan 0.000 0.507 84 L N 1.377 122.734 121.223 0.223 0.000 2.700 84 L HA 0.217 4.557 4.340 -0.000 0.000 0.234 84 L C 1.612 178.637 176.870 0.260 0.000 1.156 84 L CA -0.194 54.789 54.840 0.239 0.000 0.946 84 L CB -0.235 42.008 42.059 0.307 0.000 1.216 84 L HN 0.561 nan 8.230 nan 0.000 0.493 85 G N 0.987 109.933 108.800 0.244 0.000 2.536 85 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 85 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 85 G C -0.106 174.909 174.900 0.192 0.000 1.152 85 G CA -0.209 45.009 45.100 0.198 0.000 0.970 85 G HN 0.313 nan 8.290 nan 0.000 0.549 86 N N -0.245 118.530 118.700 0.126 0.000 2.381 86 N HA 0.679 5.419 4.740 -0.000 0.000 0.294 86 N C -0.295 175.208 175.510 -0.012 0.000 1.216 86 N CA 0.291 53.389 53.050 0.081 0.000 0.803 86 N CB 2.292 40.812 38.487 0.054 0.000 1.372 86 N HN 1.320 nan 8.380 nan 0.000 0.500 87 V N -2.126 117.744 119.914 -0.073 0.000 2.914 87 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 87 V C -0.237 175.828 176.094 -0.049 0.000 1.084 87 V CA -0.577 61.607 62.300 -0.193 0.000 0.963 87 V CB 1.649 33.174 31.823 -0.496 0.000 1.025 87 V HN 0.564 nan 8.190 nan 0.000 0.432 88 T N 2.775 117.300 114.554 -0.048 0.000 2.792 88 T HA 0.798 5.148 4.350 -0.000 0.000 0.280 88 T C -0.000 174.708 174.700 0.014 0.000 0.990 88 T CA 0.026 62.133 62.100 0.011 0.000 0.960 88 T CB 1.437 70.302 68.868 -0.004 0.000 0.939 88 T HN 1.350 nan 8.240 nan 0.000 0.439 89 A N 3.171 126.035 122.820 0.074 0.000 2.306 89 A HA 0.672 4.992 4.320 -0.000 0.000 0.314 89 A C 0.230 177.834 177.584 0.034 0.000 1.164 89 A CA -0.882 51.180 52.037 0.042 0.000 0.822 89 A CB 0.358 19.396 19.000 0.063 0.000 1.130 89 A HN 0.873 nan 8.150 nan 0.000 0.496 90 D N 1.013 121.421 120.400 0.012 0.000 2.447 90 D HA 0.106 4.746 4.640 -0.000 0.000 0.265 90 D C 1.077 177.385 176.300 0.015 0.000 1.250 90 D CA -0.163 53.843 54.000 0.010 0.000 1.046 90 D CB 0.357 41.158 40.800 0.002 0.000 1.095 90 D HN 0.547 nan 8.370 nan 0.000 0.555 91 K N -1.175 119.231 120.400 0.011 0.000 2.360 91 K HA -0.134 4.186 4.320 -0.000 0.000 0.201 91 K C 0.067 176.673 176.600 0.010 0.000 1.046 91 K CA 1.118 57.412 56.287 0.012 0.000 0.945 91 K CB -0.181 32.323 32.500 0.008 0.000 0.750 91 K HN 0.174 nan 8.250 nan 0.000 0.464 92 D N 0.503 120.906 120.400 0.005 0.000 2.328 92 D HA 0.090 4.730 4.640 -0.000 0.000 0.221 92 D C 0.797 177.096 176.300 -0.001 0.000 1.072 92 D CA 0.765 54.766 54.000 0.002 0.000 0.850 92 D CB 0.675 41.474 40.800 -0.001 0.000 0.922 92 D HN 0.499 nan 8.370 nan 0.000 0.516 93 G N 0.272 109.073 108.800 0.003 0.000 2.143 93 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 93 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 93 G C 0.243 175.127 174.900 -0.026 0.000 0.991 93 G CA 0.248 45.345 45.100 -0.006 0.000 0.689 93 G HN 0.288 nan 8.290 nan 0.000 0.522 94 V N 0.482 120.384 119.914 -0.021 0.000 2.435 94 V HA 0.778 4.898 4.120 -0.000 0.000 0.290 94 V C 0.552 176.624 176.094 -0.036 0.000 1.030 94 V CA -0.186 62.095 62.300 -0.032 0.000 0.881 94 V CB 1.750 33.561 31.823 -0.021 0.000 0.983 94 V HN 1.128 nan 8.190 nan 0.000 0.445 95 A N 3.150 125.934 122.820 -0.061 0.000 2.273 95 A HA 0.542 4.862 4.320 -0.000 0.000 0.320 95 A C -0.335 177.201 177.584 -0.079 0.000 1.358 95 A CA -0.547 51.444 52.037 -0.077 0.000 0.910 95 A CB 0.083 19.009 19.000 -0.124 0.000 1.159 95 A HN 0.746 nan 8.150 nan 0.000 0.526 96 D N 2.863 123.231 120.400 -0.052 0.000 2.517 96 D HA 0.219 4.859 4.640 -0.000 0.000 0.220 96 D C 0.233 176.506 176.300 -0.045 0.000 1.158 96 D CA 0.278 54.260 54.000 -0.029 0.000 0.992 96 D CB 0.804 41.601 40.800 -0.004 0.000 1.058 96 D HN 0.241 nan 8.370 nan 0.000 0.516 97 V N 1.726 121.589 119.914 -0.086 0.000 2.540 97 V HA 0.066 4.186 4.120 -0.000 0.000 0.297 97 V C 0.854 176.935 176.094 -0.021 0.000 1.024 97 V CA 0.501 62.725 62.300 -0.127 0.000 1.105 97 V CB 0.962 32.642 31.823 -0.238 0.000 0.938 97 V HN 0.396 nan 8.190 nan 0.000 0.482 98 S N 6.268 121.955 115.700 -0.022 0.000 2.673 98 S HA 0.685 5.155 4.470 -0.000 0.000 0.256 98 S C -1.006 173.611 174.600 0.028 0.000 1.141 98 S CA -0.507 57.714 58.200 0.036 0.000 1.109 98 S CB 0.144 63.362 63.200 0.029 0.000 1.101 98 S HN 0.541 nan 8.310 nan 0.000 0.471 99 I N 2.755 123.360 120.570 0.058 0.000 2.865 99 I HA 0.533 4.703 4.170 -0.000 0.000 0.302 99 I C -0.588 175.589 176.117 0.100 0.000 1.140 99 I CA -0.690 60.656 61.300 0.076 0.000 1.021 99 I CB 2.479 40.545 38.000 0.110 0.000 1.233 99 I HN 0.518 nan 8.210 nan 0.000 0.427 100 E N 3.384 123.640 120.200 0.094 0.000 2.241 100 E HA 0.414 4.764 4.350 -0.000 0.000 0.263 100 E C -1.927 174.733 176.600 0.100 0.000 0.882 100 E CA -0.506 55.953 56.400 0.099 0.000 0.769 100 E CB 2.098 31.842 29.700 0.073 0.000 1.185 100 E HN 0.609 nan 8.360 nan 0.000 0.415 101 D N 1.599 122.072 120.400 0.120 0.000 2.646 101 D HA 0.204 4.844 4.640 -0.000 0.000 0.245 101 D C -0.055 176.306 176.300 0.102 0.000 1.099 101 D CA -0.475 53.591 54.000 0.111 0.000 0.849 101 D CB 1.548 42.429 40.800 0.136 0.000 1.448 101 D HN 0.285 nan 8.370 nan 0.000 0.489 102 S N 1.480 117.228 115.700 0.080 0.000 2.568 102 S HA 0.130 4.600 4.470 -0.000 0.000 0.232 102 S C 0.935 175.582 174.600 0.079 0.000 0.975 102 S CA -0.264 57.981 58.200 0.075 0.000 0.949 102 S CB 0.386 63.621 63.200 0.058 0.000 0.829 102 S HN 0.297 nan 8.310 nan 0.000 0.479 103 V N 1.960 121.920 119.914 0.078 0.000 2.788 103 V HA 0.316 4.436 4.120 -0.000 0.000 0.241 103 V C 1.241 177.393 176.094 0.096 0.000 1.083 103 V CA 0.383 62.726 62.300 0.072 0.000 1.103 103 V CB -0.282 31.553 31.823 0.019 0.000 0.800 103 V HN 0.708 nan 8.190 nan 0.000 0.476 104 I N -1.087 119.542 120.570 0.099 0.000 2.823 104 I HA 0.558 4.728 4.170 -0.000 0.000 0.290 104 I C 0.085 176.280 176.117 0.131 0.000 1.091 104 I CA 0.417 61.789 61.300 0.120 0.000 1.365 104 I CB 1.090 39.160 38.000 0.117 0.000 1.427 104 I HN 0.125 nan 8.210 nan 0.000 0.583 105 S N 3.027 118.804 115.700 0.128 0.000 2.607 105 S HA 0.566 5.036 4.470 -0.000 0.000 0.273 105 S C -0.246 174.381 174.600 0.046 0.000 1.148 105 S CA -0.894 57.365 58.200 0.099 0.000 0.833 105 S CB 1.674 64.944 63.200 0.116 0.000 1.130 105 S HN 0.701 nan 8.310 nan 0.000 0.470 106 L N 2.605 123.847 121.223 0.031 0.000 2.872 106 L HA 0.405 4.745 4.340 -0.000 0.000 0.245 106 L C -0.050 176.823 176.870 0.004 0.000 1.211 106 L CA -0.169 54.667 54.840 -0.007 0.000 1.013 106 L CB -0.223 41.842 42.059 0.010 0.000 1.326 106 L HN 0.699 nan 8.230 nan 0.000 0.525 107 S N -1.869 113.845 115.700 0.023 0.000 2.578 107 S HA 0.772 5.242 4.470 -0.000 0.000 0.272 107 S C -0.240 174.381 174.600 0.034 0.000 1.145 107 S CA -0.229 57.983 58.200 0.021 0.000 0.835 107 S CB 1.932 65.142 63.200 0.017 0.000 1.104 107 S HN 0.397 nan 8.310 nan 0.000 0.458 108 G N 1.254 110.069 108.800 0.025 0.000 2.760 108 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.246 108 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.246 108 G C -0.157 174.784 174.900 0.068 0.000 1.359 108 G CA 0.205 45.316 45.100 0.019 0.000 0.861 108 G HN 0.788 nan 8.290 nan 0.000 0.541 109 D N -0.362 120.077 120.400 0.065 0.000 2.264 109 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 109 D C 1.629 178.162 176.300 0.388 0.000 0.966 109 D CA 1.394 55.499 54.000 0.175 0.000 0.864 109 D CB -0.106 40.774 40.800 0.134 0.000 0.933 109 D HN 0.650 nan 8.370 nan 0.000 0.499 110 H N -0.339 118.816 119.070 0.142 0.000 2.533 110 H HA 0.132 4.688 4.556 -0.000 0.000 0.271 110 H C 0.689 176.186 175.328 0.283 0.000 1.000 110 H CA -0.505 55.658 56.048 0.193 0.000 1.149 110 H CB 0.488 30.285 29.762 0.059 0.000 1.375 110 H HN -0.109 nan 8.280 nan 0.000 0.582 111 S N 1.440 117.310 115.700 0.284 0.000 2.562 111 S HA 0.038 4.508 4.470 -0.000 0.000 0.281 111 S C 1.390 175.972 174.600 -0.030 0.000 1.333 111 S CA -0.614 57.647 58.200 0.101 0.000 1.052 111 S CB 0.313 63.529 63.200 0.026 0.000 0.884 111 S HN 0.507 nan 8.310 nan 0.000 0.506 112 I N 2.801 123.293 120.570 -0.130 0.000 3.883 112 I HA 0.367 4.537 4.170 -0.000 0.000 0.326 112 I C -0.158 175.768 176.117 -0.319 0.000 1.283 112 I CA -0.514 60.605 61.300 -0.301 0.000 1.161 112 I CB -0.015 37.805 38.000 -0.300 0.000 1.012 112 I HN 0.368 nan 8.210 nan 0.000 0.421 113 I N 3.753 124.186 120.570 -0.230 0.000 2.683 113 I HA 0.105 4.275 4.170 -0.000 0.000 0.286 113 I C 1.540 177.554 176.117 -0.172 0.000 1.175 113 I CA 1.297 62.488 61.300 -0.182 0.000 1.429 113 I CB -0.241 37.692 38.000 -0.111 0.000 1.371 113 I HN 0.608 nan 8.210 nan 0.000 0.569 114 G N 6.079 114.791 108.800 -0.146 0.000 2.159 114 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.256 114 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.256 114 G C 0.570 175.391 174.900 -0.131 0.000 0.977 114 G CA -0.104 44.929 45.100 -0.112 0.000 0.652 114 G HN 0.599 nan 8.290 nan 0.000 0.531 115 R N -0.682 119.700 120.500 -0.198 0.000 2.843 115 R HA 0.711 5.051 4.340 -0.000 0.000 0.232 115 R C -0.505 175.713 176.300 -0.136 0.000 1.305 115 R CA -0.340 55.635 56.100 -0.209 0.000 1.096 115 R CB 0.714 30.778 30.300 -0.393 0.000 1.455 115 R HN 0.114 nan 8.270 nan 0.000 0.520 116 T N 1.782 116.281 114.554 -0.092 0.000 2.779 116 T HA 0.283 4.633 4.350 -0.000 0.000 0.280 116 T C -0.854 173.811 174.700 -0.057 0.000 0.987 116 T CA -0.603 61.461 62.100 -0.060 0.000 0.966 116 T CB 1.047 69.894 68.868 -0.035 0.000 0.933 116 T HN 0.158 nan 8.240 nan 0.000 0.442 117 L N 5.444 126.621 121.223 -0.076 0.000 2.305 117 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 117 L C -0.891 175.900 176.870 -0.132 0.000 1.085 117 L CA -0.022 54.755 54.840 -0.106 0.000 0.813 117 L CB 0.625 42.655 42.059 -0.048 0.000 1.157 117 L HN 0.432 nan 8.230 nan 0.000 0.436 118 V N 5.573 125.386 119.914 -0.169 0.000 2.656 118 V HA 0.536 4.656 4.120 -0.000 0.000 0.307 118 V C -0.697 175.324 176.094 -0.123 0.000 1.051 118 V CA -0.787 61.394 62.300 -0.199 0.000 0.893 118 V CB 1.997 33.591 31.823 -0.382 0.000 0.999 118 V HN 0.575 nan 8.190 nan 0.000 0.426 119 V N 4.320 124.190 119.914 -0.074 0.000 2.495 119 V HA 0.590 4.710 4.120 -0.000 0.000 0.298 119 V C -0.417 175.641 176.094 -0.060 0.000 1.031 119 V CA -0.234 62.127 62.300 0.102 0.000 0.871 119 V CB 1.485 33.401 31.823 0.156 0.000 0.988 119 V HN 0.924 nan 8.190 nan 0.000 0.432 120 H N 3.506 122.655 119.070 0.131 0.000 2.517 120 H HA 0.306 4.862 4.556 -0.000 0.000 0.346 120 H C 0.657 176.131 175.328 0.243 0.000 1.222 120 H CA 0.066 56.208 56.048 0.157 0.000 1.314 120 H CB 1.940 31.802 29.762 0.166 0.000 1.609 120 H HN 0.837 nan 8.280 nan 0.000 0.571 121 E N 1.172 121.569 120.200 0.328 0.000 2.047 121 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 121 E C -0.331 176.404 176.600 0.226 0.000 0.987 121 E CA 1.103 57.663 56.400 0.267 0.000 0.799 121 E CB 0.359 30.162 29.700 0.173 0.000 0.752 121 E HN 0.454 nan 8.360 nan 0.000 0.449 122 K N -0.466 120.028 120.400 0.157 0.000 2.316 122 K HA 0.594 4.914 4.320 -0.000 0.000 0.234 122 K C -0.660 175.942 176.600 0.004 0.000 1.054 122 K CA -0.626 55.672 56.287 0.019 0.000 0.879 122 K CB 1.398 33.916 32.500 0.030 0.000 1.252 122 K HN 0.051 nan 8.250 nan 0.000 0.471 123 A N 0.927 123.719 122.820 -0.047 0.000 2.386 123 A HA 0.077 4.397 4.320 -0.000 0.000 0.248 123 A C -0.476 177.132 177.584 0.039 0.000 1.082 123 A CA -0.070 51.958 52.037 -0.015 0.000 0.789 123 A CB 0.147 19.127 19.000 -0.033 0.000 1.025 123 A HN 0.687 nan 8.150 nan 0.000 0.490 124 D N 0.626 121.077 120.400 0.085 0.000 2.249 124 D HA 0.195 4.835 4.640 -0.000 0.000 0.246 124 D C 0.068 176.442 176.300 0.123 0.000 1.114 124 D CA -0.325 53.764 54.000 0.149 0.000 0.854 124 D CB 1.148 42.129 40.800 0.301 0.000 1.132 124 D HN 0.496 nan 8.370 nan 0.000 0.461 125 D N 3.869 124.330 120.400 0.101 0.000 2.336 125 D HA -0.058 4.582 4.640 -0.000 0.000 0.229 125 D C 1.150 177.506 176.300 0.092 0.000 1.061 125 D CA -0.131 53.914 54.000 0.074 0.000 0.875 125 D CB -0.612 40.214 40.800 0.044 0.000 0.904 125 D HN 0.560 nan 8.370 nan 0.000 0.525 126 L N -1.139 120.178 121.223 0.156 0.000 3.976 126 L HA -0.247 4.093 4.340 -0.000 0.000 0.418 126 L C 1.272 178.173 176.870 0.052 0.000 1.177 126 L CA 0.296 55.193 54.840 0.094 0.000 0.968 126 L CB -2.249 39.831 42.059 0.035 0.000 1.933 126 L HN 0.443 nan 8.230 nan 0.000 0.976 127 G N -0.310 108.584 108.800 0.156 0.000 2.147 127 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 127 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 127 G C 0.516 175.436 174.900 0.033 0.000 1.005 127 G CA 0.646 45.805 45.100 0.099 0.000 0.713 127 G HN 0.564 nan 8.290 nan 0.000 0.515 128 K N -0.116 120.303 120.400 0.031 0.000 2.514 128 K HA 0.374 4.694 4.320 -0.000 0.000 0.207 128 K C 1.974 178.582 176.600 0.013 0.000 1.035 128 K CA 0.248 56.544 56.287 0.014 0.000 1.113 128 K CB 0.796 33.302 32.500 0.010 0.000 0.846 128 K HN 0.251 nan 8.250 nan 0.000 0.491 129 G N 0.384 109.194 108.800 0.015 0.000 2.777 129 G HA2 0.063 4.023 3.960 -0.000 0.000 0.211 129 G HA3 0.063 4.023 3.960 -0.000 0.000 0.211 129 G C 1.060 175.963 174.900 0.004 0.000 1.149 129 G CA 0.404 45.509 45.100 0.009 0.000 0.785 129 G HN 0.398 nan 8.290 nan 0.000 0.536 130 G N 0.057 108.859 108.800 0.003 0.000 2.184 130 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 130 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 130 G C 0.256 175.155 174.900 -0.002 0.000 0.975 130 G CA 0.694 45.794 45.100 -0.000 0.000 0.642 130 G HN 1.028 nan 8.290 nan 0.000 0.536 131 N N -0.930 117.768 118.700 -0.004 0.000 2.531 131 N HA 0.574 5.314 4.740 -0.000 0.000 0.290 131 N C 0.651 176.155 175.510 -0.010 0.000 1.257 131 N CA -0.362 52.685 53.050 -0.006 0.000 0.863 131 N CB 0.770 39.253 38.487 -0.007 0.000 1.320 131 N HN 0.072 nan 8.380 nan 0.000 0.538 132 E N -0.443 119.750 120.200 -0.012 0.000 2.077 132 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 132 E C 1.063 177.647 176.600 -0.027 0.000 0.989 132 E CA 1.212 57.603 56.400 -0.015 0.000 0.800 132 E CB 0.019 29.711 29.700 -0.013 0.000 0.746 132 E HN 0.688 nan 8.360 nan 0.000 0.452 133 E N 0.137 120.318 120.200 -0.031 0.000 2.097 133 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 133 E C 1.951 178.506 176.600 -0.075 0.000 1.000 133 E CA 1.477 57.845 56.400 -0.053 0.000 0.804 133 E CB -0.542 29.133 29.700 -0.041 0.000 0.740 133 E HN 0.153 nan 8.360 nan 0.000 0.454 134 S N -1.033 114.640 115.700 -0.045 0.000 2.374 134 S HA -0.196 4.274 4.470 -0.000 0.000 0.227 134 S C 1.948 176.537 174.600 -0.017 0.000 1.037 134 S CA 2.222 60.403 58.200 -0.031 0.000 1.024 134 S CB -0.777 62.424 63.200 0.001 0.000 0.861 134 S HN 0.623 nan 8.310 nan 0.000 0.456 135 T N -1.883 112.664 114.554 -0.012 0.000 3.160 135 T HA 0.208 4.558 4.350 -0.000 0.000 0.257 135 T C 1.363 176.069 174.700 0.011 0.000 1.147 135 T CA 0.531 62.637 62.100 0.010 0.000 1.064 135 T CB -0.056 68.814 68.868 0.004 0.000 0.949 135 T HN 0.423 nan 8.240 nan 0.000 0.526 136 K N 0.588 120.946 120.400 -0.070 0.000 2.312 136 K HA 0.131 4.451 4.320 -0.000 0.000 0.206 136 K C 2.193 178.569 176.600 -0.374 0.000 1.121 136 K CA 1.058 57.280 56.287 -0.107 0.000 0.923 136 K CB 0.539 32.971 32.500 -0.114 0.000 1.162 136 K HN 0.430 nan 8.250 nan 0.000 0.478 137 T N -3.642 110.622 114.554 -0.484 0.000 3.016 137 T HA 0.226 4.576 4.350 -0.000 0.000 0.271 137 T C 1.205 175.482 174.700 -0.705 0.000 0.968 137 T CA 0.483 62.178 62.100 -0.674 0.000 0.891 137 T CB 1.102 69.769 68.868 -0.334 0.000 1.149 137 T HN 0.298 nan 8.240 nan 0.000 0.524 138 G N 2.645 111.116 108.800 -0.549 0.000 2.148 138 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 138 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 138 G C 0.337 175.183 174.900 -0.089 0.000 0.981 138 G CA 0.051 45.013 45.100 -0.230 0.000 0.670 138 G HN 0.681 nan 8.290 nan 0.000 0.528 139 N N -2.168 116.468 118.700 -0.106 0.000 2.735 139 N HA -0.257 4.483 4.740 -0.000 0.000 0.248 139 N C 1.365 176.865 175.510 -0.017 0.000 1.083 139 N CA 1.494 54.518 53.050 -0.043 0.000 0.703 139 N CB -1.387 37.089 38.487 -0.018 0.000 1.005 139 N HN 1.572 nan 8.380 nan 0.000 0.550 140 A N -0.269 122.523 122.820 -0.046 0.000 2.206 140 A HA 0.433 4.753 4.320 -0.000 0.000 0.211 140 A C 1.555 179.191 177.584 0.088 0.000 1.158 140 A CA 1.671 53.691 52.037 -0.029 0.000 0.761 140 A CB -0.135 18.732 19.000 -0.221 0.000 0.801 140 A HN 1.301 nan 8.150 nan 0.000 0.473 141 G N -0.597 108.269 108.800 0.110 0.000 2.632 141 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.224 141 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.224 141 G C 0.301 175.378 174.900 0.294 0.000 1.341 141 G CA 0.149 45.352 45.100 0.172 0.000 0.880 141 G HN 1.689 nan 8.290 nan 0.000 0.566 142 S N -0.466 115.358 115.700 0.206 0.000 2.596 142 S HA 0.519 4.989 4.470 -0.000 0.000 0.260 142 S C 0.499 175.175 174.600 0.126 0.000 1.336 142 S CA 0.478 58.774 58.200 0.159 0.000 0.993 142 S CB 0.786 64.038 63.200 0.087 0.000 0.923 142 S HN 0.841 nan 8.310 nan 0.000 0.567 143 R N 1.435 121.924 120.500 -0.018 0.000 2.230 143 R HA 0.337 4.677 4.340 -0.000 0.000 0.337 143 R C 0.618 176.846 176.300 -0.121 0.000 1.063 143 R CA -0.324 55.647 56.100 -0.215 0.000 0.935 143 R CB 0.257 30.413 30.300 -0.240 0.000 1.121 143 R HN 0.619 nan 8.270 nan 0.000 0.486 144 L N 1.257 122.421 121.223 -0.099 0.000 2.056 144 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 144 L C 0.950 177.778 176.870 -0.070 0.000 1.078 144 L CA 0.974 55.781 54.840 -0.055 0.000 0.749 144 L CB -0.127 41.911 42.059 -0.034 0.000 0.901 144 L HN 0.597 nan 8.230 nan 0.000 0.433 145 A N -1.251 121.513 122.820 -0.093 0.000 2.594 145 A HA 0.610 4.930 4.320 -0.000 0.000 0.295 145 A C -1.093 176.434 177.584 -0.095 0.000 1.071 145 A CA -0.559 51.432 52.037 -0.076 0.000 0.685 145 A CB 1.367 20.336 19.000 -0.053 0.000 1.285 145 A HN 0.277 nan 8.150 nan 0.000 0.405 146 c N -0.876 117.676 118.600 -0.080 0.000 3.318 146 c HA 1.056 5.626 4.570 -0.000 0.000 0.322 146 c C 0.047 174.105 174.090 -0.054 0.000 1.398 146 c CA -0.117 56.160 56.329 -0.087 0.000 1.339 146 c CB 1.222 43.657 42.510 -0.126 0.000 1.668 146 c HN 2.396 nan 8.230 nan 0.000 0.462 147 G N 0.084 108.856 108.800 -0.047 0.000 2.732 147 G HA2 0.594 4.554 3.960 -0.000 0.000 0.296 147 G HA3 0.594 4.554 3.960 -0.000 0.000 0.296 147 G C -1.509 173.372 174.900 -0.032 0.000 1.448 147 G CA -0.486 44.596 45.100 -0.030 0.000 0.911 147 G HN 1.259 nan 8.290 nan 0.000 0.528 148 V N 2.074 121.969 119.914 -0.031 0.000 2.555 148 V HA 0.206 4.326 4.120 -0.000 0.000 0.286 148 V C 0.723 176.790 176.094 -0.045 0.000 1.044 148 V CA -0.149 62.126 62.300 -0.042 0.000 1.026 148 V CB 1.029 32.831 31.823 -0.034 0.000 0.981 148 V HN 0.538 nan 8.190 nan 0.000 0.480 149 I N 4.890 125.409 120.570 -0.085 0.000 2.421 149 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 149 I C 1.022 177.080 176.117 -0.097 0.000 1.089 149 I CA 0.552 61.784 61.300 -0.113 0.000 1.354 149 I CB 0.374 38.209 38.000 -0.275 0.000 1.413 149 I HN 0.738 nan 8.210 nan 0.000 0.513 150 G N 6.570 115.342 108.800 -0.047 0.000 2.489 150 G HA2 0.662 4.622 3.960 -0.000 0.000 0.327 150 G HA3 0.662 4.622 3.960 -0.000 0.000 0.327 150 G C -0.373 174.515 174.900 -0.019 0.000 1.189 150 G CA -0.847 44.233 45.100 -0.035 0.000 0.962 150 G HN 0.479 nan 8.290 nan 0.000 0.486 151 I N 1.286 121.846 120.570 -0.016 0.000 2.598 151 I HA 0.158 4.328 4.170 -0.000 0.000 0.284 151 I C 1.342 177.469 176.117 0.016 0.000 1.140 151 I CA -0.021 61.279 61.300 -0.001 0.000 1.420 151 I CB 1.560 39.558 38.000 -0.003 0.000 1.387 151 I HN 0.584 nan 8.210 nan 0.000 0.553 152 A N 5.502 128.343 122.820 0.034 0.000 2.108 152 A HA 0.177 4.497 4.320 -0.000 0.000 0.206 152 A C 0.640 178.251 177.584 0.045 0.000 1.212 152 A CA 0.457 52.520 52.037 0.042 0.000 0.843 152 A CB 0.449 19.486 19.000 0.061 0.000 0.902 152 A HN 0.781 nan 8.150 nan 0.000 0.477 153 Q N 0.000 119.828 119.800 0.047 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.829 55.803 0.044 0.000 1.022 153 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481