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 5gal_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNVPHKSSLP EGIRPGTVLR IRGLVPPNAS RFHVNLLCGE EQGSDAALHF DATA SEQUENCE NPRLDTSEVV FNSKEQGSWG REERGPGVPF QRGQPFEVLI IASDDGFKAV DATA SEQUENCE VGDAQYHHFR HRLPLARVRL VEVGGDVQLD SVRIF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.581 174.600 -0.032 0.000 1.055 1 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 1 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 2 N N 1.261 119.956 118.700 -0.009 0.000 2.725 2 N HA -0.147 4.593 4.740 0.000 0.000 0.249 2 N C -0.600 174.938 175.510 0.047 0.000 1.103 2 N CA 1.185 54.248 53.050 0.021 0.000 0.707 2 N CB -1.166 37.337 38.487 0.026 0.000 1.043 2 N HN 0.514 nan 8.380 nan 0.000 0.553 3 V N -1.023 118.905 119.914 0.023 0.000 2.735 3 V HA 0.676 4.796 4.120 0.000 0.000 0.310 3 V C -1.678 174.434 176.094 0.030 0.000 1.061 3 V CA -1.633 60.687 62.300 0.033 0.000 0.913 3 V CB 1.723 33.540 31.823 -0.011 0.000 1.005 3 V HN -0.044 nan 8.190 nan 0.000 0.428 4 P HA 0.276 nan 4.420 nan 0.000 0.271 4 P C -1.044 176.312 177.300 0.093 0.000 1.216 4 P CA 0.241 63.385 63.100 0.074 0.000 0.776 4 P CB 0.453 32.203 31.700 0.082 0.000 0.881 5 H N 1.182 120.259 119.070 0.011 0.000 2.481 5 H HA 0.460 5.016 4.556 0.000 0.000 0.333 5 H C -0.689 174.650 175.328 0.019 0.000 1.066 5 H CA -0.715 55.336 56.048 0.005 0.000 1.209 5 H CB 1.115 30.872 29.762 -0.009 0.000 1.445 5 H HN 0.158 nan 8.280 nan 0.000 0.488 6 K N 4.074 124.201 120.400 -0.455 0.000 2.397 6 K HA 0.396 4.716 4.320 0.000 0.000 0.253 6 K C -1.172 175.171 176.600 -0.429 0.000 0.932 6 K CA -0.955 55.159 56.287 -0.287 0.000 0.795 6 K CB 2.267 34.694 32.500 -0.122 0.000 1.159 6 K HN 0.505 nan 8.250 nan 0.000 0.424 7 S N 1.040 116.617 115.700 -0.206 0.000 2.594 7 S HA 0.346 4.816 4.470 0.000 0.000 0.296 7 S C -0.694 173.886 174.600 -0.034 0.000 1.124 7 S CA -0.596 57.539 58.200 -0.108 0.000 1.011 7 S CB 1.464 64.688 63.200 0.041 0.000 1.016 7 S HN 0.524 nan 8.310 nan 0.000 0.485 8 S N 3.118 118.798 115.700 -0.033 0.000 2.584 8 S HA 0.536 5.006 4.470 0.000 0.000 0.273 8 S C -0.288 174.313 174.600 0.002 0.000 1.311 8 S CA -0.661 57.532 58.200 -0.013 0.000 1.034 8 S CB 0.373 63.564 63.200 -0.016 0.000 0.939 8 S HN 0.608 nan 8.310 nan 0.000 0.513 9 L N 2.527 123.756 121.223 0.011 0.000 2.502 9 L HA 0.284 4.625 4.340 0.000 0.000 0.249 9 L C -2.174 174.706 176.870 0.018 0.000 1.446 9 L CA -1.588 53.263 54.840 0.019 0.000 0.887 9 L CB 1.139 43.216 42.059 0.031 0.000 1.126 9 L HN 0.407 nan 8.230 nan 0.000 0.509 10 P HA -0.228 nan 4.420 nan 0.000 0.217 10 P C 0.828 178.136 177.300 0.014 0.000 1.162 10 P CA 1.587 64.693 63.100 0.011 0.000 0.901 10 P CB 0.277 31.982 31.700 0.008 0.000 0.793 11 E N -0.850 119.361 120.200 0.017 0.000 2.489 11 E HA 0.254 4.604 4.350 0.000 0.000 0.193 11 E C 1.164 177.778 176.600 0.024 0.000 1.057 11 E CA 0.297 56.709 56.400 0.019 0.000 0.866 11 E CB -0.307 29.405 29.700 0.020 0.000 0.916 11 E HN 0.191 nan 8.360 nan 0.000 0.500 12 G N 2.434 111.251 108.800 0.028 0.000 2.698 12 G HA2 -0.278 3.683 3.960 0.000 0.000 0.233 12 G HA3 -0.278 3.683 3.960 0.000 0.000 0.233 12 G C -0.137 174.792 174.900 0.048 0.000 1.352 12 G CA -0.092 45.030 45.100 0.037 0.000 0.879 12 G HN 0.329 nan 8.290 nan 0.000 0.567 13 I N -1.950 118.657 120.570 0.061 0.000 2.892 13 I HA 0.984 5.154 4.170 0.000 0.000 0.306 13 I C 0.057 176.209 176.117 0.057 0.000 1.078 13 I CA -1.454 59.892 61.300 0.077 0.000 1.032 13 I CB 2.332 40.407 38.000 0.125 0.000 1.229 13 I HN 1.091 nan 8.210 nan 0.000 0.435 14 R N 1.650 122.185 120.500 0.058 0.000 2.869 14 R HA 0.657 4.997 4.340 0.000 0.000 0.263 14 R C -3.103 173.224 176.300 0.046 0.000 1.066 14 R CA -2.071 54.049 56.100 0.033 0.000 0.960 14 R CB 0.381 30.698 30.300 0.029 0.000 1.221 14 R HN 0.283 nan 8.270 nan 0.000 0.474 15 P HA 0.075 nan 4.420 nan 0.000 0.262 15 P C 0.329 177.663 177.300 0.057 0.000 1.199 15 P CA 1.154 64.281 63.100 0.046 0.000 0.763 15 P CB 0.436 32.158 31.700 0.036 0.000 0.790 16 G N 1.419 110.264 108.800 0.075 0.000 2.175 16 G HA2 -0.152 3.808 3.960 0.000 0.000 0.182 16 G HA3 -0.152 3.808 3.960 0.000 0.000 0.182 16 G C 0.135 175.097 174.900 0.105 0.000 1.003 16 G CA -0.437 44.712 45.100 0.080 0.000 0.666 16 G HN 0.541 nan 8.290 nan 0.000 0.506 17 T N 0.921 115.548 114.554 0.121 0.000 2.806 17 T HA 0.585 4.935 4.350 0.000 0.000 0.290 17 T C 0.026 174.825 174.700 0.165 0.000 0.966 17 T CA -0.189 61.995 62.100 0.140 0.000 1.060 17 T CB 2.375 71.327 68.868 0.140 0.000 0.927 17 T HN 0.431 nan 8.240 nan 0.000 0.485 18 V N 4.601 124.622 119.914 0.178 0.000 2.487 18 V HA 0.469 4.589 4.120 0.000 0.000 0.298 18 V C -0.658 175.515 176.094 0.132 0.000 1.028 18 V CA -0.838 61.577 62.300 0.191 0.000 0.860 18 V CB 1.775 33.757 31.823 0.265 0.000 0.991 18 V HN 0.631 nan 8.190 nan 0.000 0.427 19 L N 5.415 126.693 121.223 0.092 0.000 2.280 19 L HA 0.585 4.925 4.340 0.000 0.000 0.287 19 L C 0.070 176.959 176.870 0.033 0.000 1.023 19 L CA 0.076 54.923 54.840 0.013 0.000 0.819 19 L CB 1.286 43.346 42.059 0.002 0.000 1.212 19 L HN 0.565 nan 8.230 nan 0.000 0.420 20 R N 4.676 125.175 120.500 -0.001 0.000 2.343 20 R HA 0.684 5.024 4.340 0.000 0.000 0.320 20 R C -1.372 174.927 176.300 -0.002 0.000 0.956 20 R CA -0.565 55.569 56.100 0.058 0.000 0.836 20 R CB 0.826 31.226 30.300 0.168 0.000 1.151 20 R HN 0.557 nan 8.270 nan 0.000 0.450 21 I N 4.187 124.780 120.570 0.039 0.000 2.406 21 I HA 0.467 4.637 4.170 0.000 0.000 0.290 21 I C -0.165 175.945 176.117 -0.013 0.000 0.999 21 I CA -0.586 60.726 61.300 0.020 0.000 1.124 21 I CB 1.971 40.048 38.000 0.129 0.000 1.289 21 I HN 0.432 nan 8.210 nan 0.000 0.441 22 R N 3.847 124.226 120.500 -0.202 0.000 2.686 22 R HA 0.894 5.234 4.340 0.000 0.000 0.286 22 R C -0.355 175.546 176.300 -0.665 0.000 0.969 22 R CA -0.939 54.896 56.100 -0.441 0.000 0.898 22 R CB 2.442 32.591 30.300 -0.251 0.000 1.183 22 R HN 0.864 nan 8.270 nan 0.000 0.456 23 G N 1.143 109.234 108.800 -1.181 0.000 2.489 23 G HA2 0.421 4.381 3.960 0.000 0.000 0.305 23 G HA3 0.421 4.381 3.960 0.000 0.000 0.305 23 G C -2.333 172.164 174.900 -0.671 0.000 1.311 23 G CA -0.675 43.935 45.100 -0.817 0.000 0.813 23 G HN 0.368 nan 8.290 nan 0.000 0.480 24 L N 0.268 121.344 121.223 -0.245 0.000 2.365 24 L HA 0.808 5.148 4.340 0.000 0.000 0.273 24 L C -0.566 176.346 176.870 0.070 0.000 1.000 24 L CA -0.820 53.994 54.840 -0.044 0.000 0.819 24 L CB 2.175 44.199 42.059 -0.058 0.000 1.284 24 L HN 0.403 nan 8.230 nan 0.000 0.418 25 V N 7.158 127.173 119.914 0.168 0.000 2.406 25 V HA 0.421 4.542 4.120 0.000 0.000 0.272 25 V C -1.878 174.244 176.094 0.047 0.000 1.043 25 V CA -1.260 61.092 62.300 0.086 0.000 0.915 25 V CB 0.782 32.700 31.823 0.160 0.000 0.988 25 V HN 0.744 nan 8.190 nan 0.000 0.466 26 P HA 0.232 nan 4.420 nan 0.000 0.274 26 P C -2.113 175.196 177.300 0.015 0.000 1.246 26 P CA -1.659 61.444 63.100 0.005 0.000 0.795 26 P CB 0.445 32.137 31.700 -0.012 0.000 1.006 27 P HA -0.204 nan 4.420 nan 0.000 0.217 27 P C 0.544 177.851 177.300 0.012 0.000 1.158 27 P CA 1.851 64.959 63.100 0.013 0.000 0.887 27 P CB -0.224 31.480 31.700 0.007 0.000 0.792 28 N N -0.722 117.982 118.700 0.007 0.000 2.320 28 N HA 0.260 5.000 4.740 0.000 0.000 0.237 28 N C 0.253 175.766 175.510 0.006 0.000 1.129 28 N CA -0.135 52.918 53.050 0.005 0.000 0.854 28 N CB 0.365 38.853 38.487 0.002 0.000 1.083 28 N HN 0.094 nan 8.380 nan 0.000 0.504 29 A N 0.149 122.976 122.820 0.012 0.000 2.498 29 A HA 0.243 4.563 4.320 0.000 0.000 0.239 29 A C 1.134 178.723 177.584 0.008 0.000 1.068 29 A CA 0.103 52.151 52.037 0.017 0.000 0.766 29 A CB 0.584 19.607 19.000 0.038 0.000 1.003 29 A HN 0.193 nan 8.150 nan 0.000 0.497 30 S N 0.880 116.579 115.700 -0.000 0.000 2.527 30 S HA 0.246 4.716 4.470 0.000 0.000 0.225 30 S C 0.642 175.207 174.600 -0.057 0.000 1.046 30 S CA 0.799 58.983 58.200 -0.026 0.000 0.929 30 S CB 0.038 63.223 63.200 -0.025 0.000 0.851 30 S HN 0.916 nan 8.310 nan 0.000 0.565 31 R N -0.426 120.047 120.500 -0.044 0.000 2.728 31 R HA 0.523 4.863 4.340 0.000 0.000 0.274 31 R C -1.670 174.609 176.300 -0.035 0.000 1.032 31 R CA -0.920 55.099 56.100 -0.135 0.000 0.866 31 R CB 0.675 30.853 30.300 -0.203 0.000 1.263 31 R HN 0.290 nan 8.270 nan 0.000 0.475 32 F N -1.606 118.161 119.950 -0.306 0.000 2.715 32 F HA 0.706 5.233 4.527 0.000 0.000 0.318 32 F C -1.113 174.444 175.800 -0.404 0.000 1.141 32 F CA -1.041 56.748 58.000 -0.352 0.000 0.950 32 F CB 1.721 40.504 39.000 -0.362 0.000 1.374 32 F HN 0.782 nan 8.300 nan 0.000 0.477 33 H N -1.296 117.742 119.070 -0.053 0.000 3.008 33 H HA 0.798 5.354 4.556 0.000 0.000 0.354 33 H C -2.234 173.100 175.328 0.009 0.000 1.252 33 H CA -1.267 54.642 56.048 -0.230 0.000 1.117 33 H CB 1.605 31.243 29.762 -0.206 0.000 1.857 33 H HN 0.700 nan 8.280 nan 0.000 0.547 34 V N 2.584 122.568 119.914 0.117 0.000 2.482 34 V HA 0.225 4.346 4.120 0.000 0.000 0.295 34 V C -0.685 175.482 176.094 0.121 0.000 1.026 34 V CA -0.816 61.578 62.300 0.156 0.000 0.856 34 V CB 1.304 33.212 31.823 0.142 0.000 1.001 34 V HN 0.687 nan 8.190 nan 0.000 0.424 35 N N 4.696 123.502 118.700 0.177 0.000 2.362 35 N HA 0.593 5.333 4.740 0.000 0.000 0.298 35 N C -0.948 174.594 175.510 0.054 0.000 1.048 35 N CA -0.454 52.675 53.050 0.131 0.000 0.858 35 N CB 2.864 41.455 38.487 0.174 0.000 1.218 35 N HN 0.509 nan 8.380 nan 0.000 0.488 36 L N 3.044 124.267 121.223 0.001 0.000 2.297 36 L HA 0.420 4.760 4.340 0.000 0.000 0.277 36 L C -0.099 176.785 176.870 0.024 0.000 1.040 36 L CA -0.437 54.395 54.840 -0.014 0.000 0.867 36 L CB 0.471 42.470 42.059 -0.101 0.000 1.244 36 L HN 0.269 nan 8.230 nan 0.000 0.433 37 L N 1.350 122.591 121.223 0.030 0.000 2.421 37 L HA 0.264 4.604 4.340 0.000 0.000 0.263 37 L C 0.844 177.724 176.870 0.018 0.000 1.122 37 L CA -0.509 54.342 54.840 0.018 0.000 0.804 37 L CB 1.808 43.875 42.059 0.014 0.000 1.150 37 L HN 0.654 nan 8.230 nan 0.000 0.457 38 C N 0.551 119.854 119.300 0.003 0.000 2.780 38 C HA 0.392 4.853 4.460 0.000 0.000 0.267 38 C C 0.983 175.972 174.990 -0.001 0.000 1.266 38 C CA 0.026 59.047 59.018 0.006 0.000 1.709 38 C CB -0.571 27.168 27.740 -0.001 0.000 1.975 38 C HN 0.917 nan 8.230 nan 0.000 0.582 39 G N -0.367 108.429 108.800 -0.007 0.000 2.645 39 G HA2 0.429 4.389 3.960 0.000 0.000 0.292 39 G HA3 0.429 4.389 3.960 0.000 0.000 0.292 39 G C -0.514 174.381 174.900 -0.008 0.000 1.415 39 G CA -0.254 44.841 45.100 -0.009 0.000 0.785 39 G HN 0.281 nan 8.290 nan 0.000 0.483 40 E N -0.125 120.070 120.200 -0.008 0.000 2.479 40 E HA 0.054 4.404 4.350 0.000 0.000 0.193 40 E C 0.410 177.005 176.600 -0.009 0.000 1.049 40 E CA -0.116 56.280 56.400 -0.008 0.000 0.870 40 E CB 0.436 30.131 29.700 -0.008 0.000 0.944 40 E HN 0.576 nan 8.360 nan 0.000 0.492 41 E N 1.653 121.845 120.200 -0.014 0.000 2.366 41 E HA 0.047 4.397 4.350 0.000 0.000 0.266 41 E C -0.450 176.138 176.600 -0.019 0.000 1.051 41 E CA -0.302 56.089 56.400 -0.016 0.000 0.884 41 E CB 0.743 30.431 29.700 -0.019 0.000 1.006 41 E HN -0.081 nan 8.360 nan 0.000 0.417 42 Q N 0.440 120.231 119.800 -0.016 0.000 2.315 42 Q HA 0.328 4.668 4.340 0.000 0.000 0.289 42 Q C 0.982 176.963 176.000 -0.032 0.000 1.044 42 Q CA 1.653 57.446 55.803 -0.016 0.000 0.920 42 Q CB 0.425 29.158 28.738 -0.009 0.000 1.214 42 Q HN 0.935 nan 8.270 nan 0.000 0.392 43 G N 1.563 110.338 108.800 -0.042 0.000 2.162 43 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 43 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 43 G C 0.366 175.197 174.900 -0.116 0.000 0.976 43 G CA 0.237 45.291 45.100 -0.077 0.000 0.655 43 G HN 0.701 nan 8.290 nan 0.000 0.533 44 S N 0.135 115.783 115.700 -0.087 0.000 2.549 44 S HA 0.279 4.749 4.470 0.000 0.000 0.278 44 S C 0.636 175.154 174.600 -0.137 0.000 1.344 44 S CA 0.328 58.475 58.200 -0.088 0.000 1.025 44 S CB 0.287 63.456 63.200 -0.052 0.000 0.851 44 S HN 0.345 nan 8.310 nan 0.000 0.530 45 D N 1.270 121.599 120.400 -0.119 0.000 2.378 45 D HA 0.494 5.134 4.640 0.000 0.000 0.238 45 D C -0.238 175.997 176.300 -0.107 0.000 1.180 45 D CA 0.646 54.562 54.000 -0.141 0.000 0.895 45 D CB 0.797 41.548 40.800 -0.082 0.000 1.192 45 D HN 0.685 nan 8.370 nan 0.000 0.438 46 A N 0.616 123.368 122.820 -0.113 0.000 2.375 46 A HA 0.599 4.919 4.320 0.000 0.000 0.295 46 A C 0.574 178.196 177.584 0.062 0.000 1.066 46 A CA -0.239 51.782 52.037 -0.027 0.000 0.722 46 A CB 1.556 20.533 19.000 -0.037 0.000 1.206 46 A HN 0.445 nan 8.150 nan 0.000 0.435 47 A N 2.012 124.898 122.820 0.111 0.000 1.969 47 A HA 0.355 4.675 4.320 0.000 0.000 0.218 47 A C 0.607 178.345 177.584 0.258 0.000 1.169 47 A CA 1.689 53.865 52.037 0.233 0.000 0.635 47 A CB -0.188 18.987 19.000 0.291 0.000 0.810 47 A HN 1.610 nan 8.150 nan 0.000 0.445 48 L N -1.665 119.595 121.223 0.062 0.000 2.543 48 L HA 0.559 4.899 4.340 0.000 0.000 0.265 48 L C -1.361 175.505 176.870 -0.007 0.000 0.945 48 L CA -0.559 54.220 54.840 -0.103 0.000 0.869 48 L CB 1.986 43.760 42.059 -0.475 0.000 1.294 48 L HN 0.319 nan 8.230 nan 0.000 0.405 49 H N 4.485 123.505 119.070 -0.083 0.000 2.727 49 H HA 0.555 5.111 4.556 0.000 0.000 0.330 49 H C -2.074 173.181 175.328 -0.122 0.000 0.986 49 H CA -0.496 55.552 56.048 -0.001 0.000 1.251 49 H CB 1.161 31.042 29.762 0.198 0.000 1.493 49 H HN 0.530 nan 8.280 nan 0.000 0.515 50 F N 5.525 125.072 119.950 -0.672 0.000 2.426 50 F HA 0.375 4.902 4.527 0.000 0.000 0.348 50 F C -0.888 174.371 175.800 -0.903 0.000 1.124 50 F CA -0.673 56.817 58.000 -0.851 0.000 1.008 50 F CB 0.919 39.526 39.000 -0.655 0.000 1.139 50 F HN 0.720 nan 8.300 nan 0.000 0.452 51 N N 7.819 125.750 118.700 -1.282 0.000 2.762 51 N HA 0.348 5.088 4.740 0.000 0.000 0.252 51 N C -2.986 171.855 175.510 -1.115 0.000 1.269 51 N CA -1.787 50.610 53.050 -1.088 0.000 0.799 51 N CB 1.255 39.301 38.487 -0.734 0.000 1.173 51 N HN 0.212 nan 8.380 nan 0.000 0.516 52 P HA 0.120 nan 4.420 nan 0.000 0.271 52 P C -0.978 175.803 177.300 -0.865 0.000 1.233 52 P CA 0.148 62.476 63.100 -1.287 0.000 0.764 52 P CB 0.449 30.971 31.700 -1.963 0.000 0.825 53 R N 3.728 123.921 120.500 -0.513 0.000 2.278 53 R HA 0.246 4.586 4.340 0.000 0.000 0.322 53 R C 0.835 177.008 176.300 -0.212 0.000 1.058 53 R CA -0.653 55.256 56.100 -0.319 0.000 0.991 53 R CB 0.525 30.686 30.300 -0.232 0.000 1.140 53 R HN 0.386 nan 8.270 nan 0.000 0.518 54 L N 2.188 123.304 121.223 -0.179 0.000 2.291 54 L HA -0.129 4.211 4.340 0.000 0.000 0.214 54 L C 1.575 178.410 176.870 -0.058 0.000 1.120 54 L CA 1.620 56.408 54.840 -0.086 0.000 0.799 54 L CB -0.743 41.292 42.059 -0.040 0.000 0.925 54 L HN 0.612 nan 8.230 nan 0.000 0.446 55 D N -1.720 118.639 120.400 -0.069 0.000 2.347 55 D HA -0.111 4.529 4.640 0.000 0.000 0.213 55 D C 1.494 177.766 176.300 -0.047 0.000 0.985 55 D CA 1.163 55.134 54.000 -0.048 0.000 0.879 55 D CB -0.189 40.583 40.800 -0.046 0.000 0.919 55 D HN 0.372 nan 8.370 nan 0.000 0.526 56 T N -4.915 109.603 114.554 -0.060 0.000 3.058 56 T HA 0.260 4.610 4.350 0.000 0.000 0.278 56 T C 0.383 175.058 174.700 -0.041 0.000 0.974 56 T CA 0.069 62.140 62.100 -0.049 0.000 0.893 56 T CB -0.242 68.590 68.868 -0.060 0.000 1.138 56 T HN -0.065 nan 8.240 nan 0.000 0.529 57 S N 1.469 117.142 115.700 -0.045 0.000 3.706 57 S HA -0.125 4.345 4.470 0.000 0.000 0.363 57 S C -0.325 174.262 174.600 -0.021 0.000 0.999 57 S CA 0.780 58.965 58.200 -0.025 0.000 1.143 57 S CB -1.436 61.762 63.200 -0.003 0.000 0.902 57 S HN 0.876 nan 8.310 nan 0.000 0.476 58 E N -0.754 119.411 120.200 -0.058 0.000 2.393 58 E HA 0.630 4.980 4.350 0.000 0.000 0.273 58 E C -0.901 175.634 176.600 -0.108 0.000 0.918 58 E CA -1.051 55.322 56.400 -0.045 0.000 0.773 58 E CB 2.099 31.767 29.700 -0.053 0.000 1.275 58 E HN 0.071 nan 8.360 nan 0.000 0.451 59 V N 2.031 121.918 119.914 -0.044 0.000 2.380 59 V HA 0.241 4.361 4.120 0.000 0.000 0.286 59 V C -0.495 175.560 176.094 -0.065 0.000 1.015 59 V CA -0.738 61.469 62.300 -0.154 0.000 0.834 59 V CB 1.485 33.331 31.823 0.039 0.000 1.009 59 V HN 0.400 nan 8.190 nan 0.000 0.428 60 V N 5.605 125.370 119.914 -0.248 0.000 2.472 60 V HA 0.563 4.683 4.120 0.000 0.000 0.290 60 V C -0.599 175.387 176.094 -0.181 0.000 1.037 60 V CA -0.369 61.875 62.300 -0.093 0.000 0.908 60 V CB 1.588 33.340 31.823 -0.120 0.000 0.985 60 V HN 0.640 nan 8.190 nan 0.000 0.454 61 F N 3.726 123.652 119.950 -0.041 0.000 2.507 61 F HA 0.654 5.182 4.527 0.000 0.000 0.325 61 F C 0.285 176.156 175.800 0.118 0.000 1.116 61 F CA -0.537 57.428 58.000 -0.059 0.000 0.930 61 F CB 1.765 40.739 39.000 -0.043 0.000 1.146 61 F HN 0.453 nan 8.300 nan 0.000 0.447 62 N N 0.006 118.850 118.700 0.241 0.000 3.039 62 N HA 0.634 5.374 4.740 0.000 0.000 0.257 62 N C -1.595 174.200 175.510 0.476 0.000 1.497 62 N CA -0.579 52.758 53.050 0.479 0.000 0.861 62 N CB 2.262 41.001 38.487 0.420 0.000 1.479 62 N HN 0.536 nan 8.380 nan 0.000 0.547 63 S N -0.570 115.465 115.700 0.559 0.000 2.627 63 S HA 0.624 5.094 4.470 0.000 0.000 0.283 63 S C -1.191 173.517 174.600 0.180 0.000 1.127 63 S CA -0.853 57.572 58.200 0.375 0.000 0.863 63 S CB 2.548 66.000 63.200 0.419 0.000 1.121 63 S HN 0.502 nan 8.310 nan 0.000 0.479 64 K N 0.609 120.927 120.400 -0.137 0.000 2.426 64 K HA 0.475 4.795 4.320 0.000 0.000 0.254 64 K C -1.665 174.794 176.600 -0.236 0.000 0.936 64 K CA -0.177 55.826 56.287 -0.474 0.000 0.801 64 K CB 1.686 33.540 32.500 -1.077 0.000 1.139 64 K HN 0.871 nan 8.250 nan 0.000 0.424 65 E N 3.823 123.921 120.200 -0.170 0.000 2.263 65 E HA 0.136 4.487 4.350 0.000 0.000 0.268 65 E C -1.035 175.508 176.600 -0.095 0.000 0.884 65 E CA -0.282 56.064 56.400 -0.090 0.000 0.766 65 E CB 1.080 30.770 29.700 -0.016 0.000 1.196 65 E HN 0.527 nan 8.360 nan 0.000 0.416 66 Q N 2.799 122.547 119.800 -0.087 0.000 2.487 66 Q HA -0.243 4.097 4.340 0.000 0.000 0.279 66 Q C 0.684 176.624 176.000 -0.100 0.000 1.228 66 Q CA 0.958 56.717 55.803 -0.072 0.000 0.873 66 Q CB -2.178 26.534 28.738 -0.043 0.000 1.260 66 Q HN 1.413 nan 8.270 nan 0.000 0.471 67 G N -0.706 107.999 108.800 -0.159 0.000 2.166 67 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 67 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 67 G C 0.035 174.811 174.900 -0.207 0.000 0.986 67 G CA 0.656 45.640 45.100 -0.193 0.000 0.683 67 G HN 0.441 nan 8.290 nan 0.000 0.527 68 S N -0.558 115.023 115.700 -0.197 0.000 2.498 68 S HA 0.545 5.016 4.470 0.000 0.000 0.317 68 S C -0.125 174.397 174.600 -0.130 0.000 1.090 68 S CA -0.683 57.448 58.200 -0.115 0.000 1.089 68 S CB 0.619 63.802 63.200 -0.029 0.000 0.997 68 S HN 0.350 nan 8.310 nan 0.000 0.470 69 W N 2.693 123.990 121.300 -0.004 0.000 2.216 69 W HA 0.434 5.094 4.660 0.000 0.000 0.326 69 W C 1.211 177.751 176.519 0.036 0.000 1.319 69 W CA -0.131 57.215 57.345 0.002 0.000 1.213 69 W CB 0.434 29.878 29.460 -0.026 0.000 1.171 69 W HN 0.825 nan 8.180 nan 0.000 0.557 70 G N 2.156 111.176 108.800 0.365 0.000 2.494 70 G HA2 0.249 4.209 3.960 0.000 0.000 0.270 70 G HA3 0.249 4.209 3.960 0.000 0.000 0.270 70 G C -0.724 174.322 174.900 0.243 0.000 1.423 70 G CA -0.916 44.339 45.100 0.259 0.000 1.055 70 G HN 0.458 nan 8.290 nan 0.000 0.536 71 R N 0.538 121.156 120.500 0.196 0.000 2.234 71 R HA 0.160 4.500 4.340 0.000 0.000 0.324 71 R C -0.121 176.302 176.300 0.204 0.000 1.054 71 R CA -0.014 56.180 56.100 0.157 0.000 0.912 71 R CB 0.387 30.754 30.300 0.111 0.000 1.030 71 R HN 0.548 nan 8.270 nan 0.000 0.455 72 E N 2.442 122.742 120.200 0.167 0.000 2.398 72 E HA -0.021 4.329 4.350 0.000 0.000 0.263 72 E C -0.532 176.189 176.600 0.201 0.000 1.046 72 E CA 0.486 57.000 56.400 0.190 0.000 0.908 72 E CB 0.855 30.611 29.700 0.093 0.000 0.963 72 E HN 0.436 nan 8.360 nan 0.000 0.431 73 E N 1.961 122.332 120.200 0.286 0.000 2.199 73 E HA 0.364 4.714 4.350 0.000 0.000 0.269 73 E C -0.746 175.946 176.600 0.153 0.000 0.899 73 E CA -0.691 55.845 56.400 0.226 0.000 0.772 73 E CB 1.839 31.744 29.700 0.341 0.000 1.155 73 E HN 0.186 nan 8.360 nan 0.000 0.408 74 R N 0.711 121.244 120.500 0.055 0.000 2.445 74 R HA 0.425 4.765 4.340 0.000 0.000 0.308 74 R C 0.044 176.297 176.300 -0.079 0.000 0.961 74 R CA -0.382 55.741 56.100 0.038 0.000 0.862 74 R CB 1.727 32.053 30.300 0.043 0.000 1.144 74 R HN 0.604 nan 8.270 nan 0.000 0.447 75 G N 2.371 111.159 108.800 -0.020 0.000 2.562 75 G HA2 0.244 4.204 3.960 0.000 0.000 0.275 75 G HA3 0.244 4.204 3.960 0.000 0.000 0.275 75 G C -2.095 172.767 174.900 -0.063 0.000 1.196 75 G CA -1.146 43.846 45.100 -0.180 0.000 0.908 75 G HN 0.429 nan 8.290 nan 0.000 0.524 76 P HA 0.278 nan 4.420 nan 0.000 0.263 76 P C 0.712 178.105 177.300 0.155 0.000 1.601 76 P CA 0.879 63.967 63.100 -0.021 0.000 1.161 76 P CB -0.070 31.589 31.700 -0.068 0.000 1.730 77 G N 2.300 111.199 108.800 0.166 0.000 2.829 77 G HA2 -0.152 3.808 3.960 0.000 0.000 0.628 77 G HA3 -0.152 3.808 3.960 0.000 0.000 0.628 77 G C -0.785 174.274 174.900 0.264 0.000 1.412 77 G CA -0.608 44.602 45.100 0.183 0.000 0.864 77 G HN 0.353 nan 8.290 nan 0.000 0.544 78 V N 1.443 121.455 119.914 0.162 0.000 2.304 78 V HA 0.481 4.601 4.120 0.000 0.000 0.269 78 V C -1.154 174.989 176.094 0.082 0.000 1.036 78 V CA -0.462 61.925 62.300 0.145 0.000 0.840 78 V CB 1.432 33.312 31.823 0.095 0.000 1.036 78 V HN 0.739 nan 8.190 nan 0.000 0.466 79 P HA 0.393 nan 4.420 nan 0.000 0.227 79 P C -0.720 176.242 177.300 -0.563 0.000 1.801 79 P CA 0.020 62.953 63.100 -0.278 0.000 0.971 79 P CB -0.227 31.230 31.700 -0.405 0.000 1.653 80 F N -0.647 119.263 119.950 -0.067 0.000 2.620 80 F HA 0.573 5.100 4.527 0.000 0.000 0.320 80 F C 0.327 176.123 175.800 -0.007 0.000 1.069 80 F CA -0.633 57.339 58.000 -0.046 0.000 0.953 80 F CB 2.147 41.079 39.000 -0.112 0.000 1.322 80 F HN -0.253 nan 8.300 nan 0.000 0.479 81 Q N 0.896 120.830 119.800 0.224 0.000 2.352 81 Q HA 0.363 4.703 4.340 0.000 0.000 0.270 81 Q C -1.241 174.836 176.000 0.128 0.000 1.006 81 Q CA -1.078 54.806 55.803 0.134 0.000 0.880 81 Q CB 3.135 31.926 28.738 0.087 0.000 1.392 81 Q HN 0.587 nan 8.270 nan 0.000 0.401 82 R N -0.198 120.355 120.500 0.088 0.000 2.623 82 R HA 0.262 4.602 4.340 0.000 0.000 0.271 82 R C 1.036 177.373 176.300 0.061 0.000 1.043 82 R CA 1.381 57.523 56.100 0.070 0.000 1.083 82 R CB 0.129 30.455 30.300 0.044 0.000 0.974 82 R HN 0.977 nan 8.270 nan 0.000 0.436 83 G N 1.122 109.955 108.800 0.055 0.000 2.148 83 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 83 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 83 G C -0.233 174.697 174.900 0.049 0.000 0.981 83 G CA -0.069 45.055 45.100 0.041 0.000 0.670 83 G HN 0.440 nan 8.290 nan 0.000 0.528 84 Q N 0.019 119.868 119.800 0.081 0.000 2.356 84 Q HA 0.515 4.855 4.340 0.000 0.000 0.270 84 Q C -2.403 173.681 176.000 0.141 0.000 1.058 84 Q CA -1.795 54.062 55.803 0.091 0.000 0.802 84 Q CB 3.064 31.860 28.738 0.096 0.000 1.303 84 Q HN 0.312 nan 8.270 nan 0.000 0.444 85 P HA 0.466 nan 4.420 nan 0.000 0.276 85 P C -0.833 176.556 177.300 0.147 0.000 1.261 85 P CA -0.224 62.899 63.100 0.038 0.000 0.800 85 P CB 0.647 32.315 31.700 -0.053 0.000 1.066 86 F N -3.369 116.599 119.950 0.030 0.000 2.713 86 F HA 0.667 5.194 4.527 0.000 0.000 0.311 86 F C -1.530 174.295 175.800 0.042 0.000 1.141 86 F CA -1.159 56.867 58.000 0.043 0.000 0.939 86 F CB 1.567 40.664 39.000 0.163 0.000 1.325 86 F HN 0.283 nan 8.300 nan 0.000 0.453 87 E N 1.821 122.157 120.200 0.226 0.000 2.263 87 E HA 0.649 4.999 4.350 0.000 0.000 0.268 87 E C -2.165 174.612 176.600 0.295 0.000 0.884 87 E CA -0.787 55.702 56.400 0.147 0.000 0.766 87 E CB 2.775 32.505 29.700 0.050 0.000 1.196 87 E HN 0.676 nan 8.360 nan 0.000 0.416 88 V N 5.204 125.312 119.914 0.323 0.000 2.656 88 V HA 0.474 4.594 4.120 0.000 0.000 0.307 88 V C -0.365 175.808 176.094 0.132 0.000 1.051 88 V CA -0.751 61.696 62.300 0.244 0.000 0.893 88 V CB 1.852 33.868 31.823 0.322 0.000 0.999 88 V HN 0.633 nan 8.190 nan 0.000 0.426 89 L N 5.355 126.632 121.223 0.090 0.000 2.349 89 L HA 0.613 4.953 4.340 0.000 0.000 0.278 89 L C -0.885 176.016 176.870 0.051 0.000 0.996 89 L CA -0.413 54.477 54.840 0.084 0.000 0.825 89 L CB 1.967 44.088 42.059 0.104 0.000 1.243 89 L HN 0.492 nan 8.230 nan 0.000 0.412 90 I N 5.056 125.649 120.570 0.038 0.000 2.354 90 I HA 0.387 4.557 4.170 0.000 0.000 0.286 90 I C -0.382 175.821 176.117 0.145 0.000 1.007 90 I CA -0.351 60.970 61.300 0.036 0.000 1.167 90 I CB 1.646 39.591 38.000 -0.091 0.000 1.320 90 I HN 0.443 nan 8.210 nan 0.000 0.458 91 I N 5.760 126.445 120.570 0.191 0.000 2.354 91 I HA 0.459 4.629 4.170 0.000 0.000 0.292 91 I C 0.479 176.748 176.117 0.254 0.000 0.989 91 I CA -0.526 60.895 61.300 0.202 0.000 1.188 91 I CB 1.771 39.857 38.000 0.145 0.000 1.342 91 I HN 0.543 nan 8.210 nan 0.000 0.457 92 A N 5.203 128.177 122.820 0.256 0.000 2.309 92 A HA 0.601 4.921 4.320 0.000 0.000 0.290 92 A C 0.229 177.845 177.584 0.053 0.000 1.206 92 A CA -0.210 51.904 52.037 0.129 0.000 0.850 92 A CB 0.494 19.612 19.000 0.196 0.000 1.118 92 A HN 0.784 nan 8.150 nan 0.000 0.523 93 S N 1.288 116.979 115.700 -0.014 0.000 2.801 93 S HA 0.424 4.894 4.470 0.000 0.000 0.312 93 S C 0.379 175.029 174.600 0.084 0.000 1.112 93 S CA -0.162 58.061 58.200 0.038 0.000 0.943 93 S CB 0.843 64.071 63.200 0.048 0.000 1.269 93 S HN 0.482 nan 8.310 nan 0.000 0.558 94 D N 0.943 121.387 120.400 0.073 0.000 2.144 94 D HA -0.007 4.633 4.640 0.000 0.000 0.199 94 D C 0.783 177.166 176.300 0.139 0.000 0.984 94 D CA 1.958 56.010 54.000 0.086 0.000 0.834 94 D CB -0.260 40.569 40.800 0.049 0.000 0.955 94 D HN 0.807 nan 8.370 nan 0.000 0.465 95 D N -1.979 118.464 120.400 0.073 0.000 2.500 95 D HA 0.375 5.015 4.640 0.000 0.000 0.217 95 D C 0.754 176.881 176.300 -0.288 0.000 1.159 95 D CA -0.296 53.731 54.000 0.045 0.000 0.828 95 D CB 0.806 41.630 40.800 0.039 0.000 1.039 95 D HN 0.159 nan 8.370 nan 0.000 0.512 96 G N -0.836 107.508 108.800 -0.760 0.000 2.428 96 G HA2 0.431 4.391 3.960 0.000 0.000 0.304 96 G HA3 0.431 4.391 3.960 0.000 0.000 0.304 96 G C -1.973 172.322 174.900 -1.008 0.000 1.303 96 G CA -1.118 43.290 45.100 -1.155 0.000 0.825 96 G HN -0.018 nan 8.290 nan 0.000 0.484 97 F N 1.115 120.782 119.950 -0.472 0.000 2.427 97 F HA 0.562 5.089 4.527 0.000 0.000 0.346 97 F C 0.703 176.371 175.800 -0.221 0.000 1.120 97 F CA -0.515 57.390 58.000 -0.157 0.000 1.033 97 F CB 2.273 41.303 39.000 0.049 0.000 1.126 97 F HN 0.021 nan 8.300 nan 0.000 0.462 98 K N 2.591 123.041 120.400 0.083 0.000 2.211 98 K HA 0.710 5.030 4.320 0.000 0.000 0.275 98 K C -0.591 176.110 176.600 0.168 0.000 1.024 98 K CA -0.630 55.719 56.287 0.104 0.000 0.887 98 K CB 1.437 34.017 32.500 0.133 0.000 1.084 98 K HN 0.656 nan 8.250 nan 0.000 0.463 99 A N 3.068 126.023 122.820 0.224 0.000 2.258 99 A HA 0.435 4.755 4.320 0.000 0.000 0.316 99 A C -0.592 177.152 177.584 0.267 0.000 1.279 99 A CA -0.662 51.518 52.037 0.239 0.000 0.876 99 A CB 0.631 19.906 19.000 0.459 0.000 1.170 99 A HN 0.454 nan 8.150 nan 0.000 0.520 100 V N 4.101 124.117 119.914 0.169 0.000 2.350 100 V HA 0.395 4.515 4.120 0.000 0.000 0.285 100 V C -0.392 175.770 176.094 0.112 0.000 1.014 100 V CA -0.445 61.949 62.300 0.158 0.000 0.831 100 V CB 1.302 33.196 31.823 0.119 0.000 1.000 100 V HN 0.620 nan 8.190 nan 0.000 0.433 101 V N 3.310 123.275 119.914 0.086 0.000 2.448 101 V HA 0.726 4.846 4.120 0.000 0.000 0.295 101 V C 0.974 177.036 176.094 -0.053 0.000 1.025 101 V CA 0.085 62.356 62.300 -0.048 0.000 0.859 101 V CB 1.269 32.902 31.823 -0.316 0.000 0.988 101 V HN 1.140 nan 8.190 nan 0.000 0.431 102 G N 3.234 112.013 108.800 -0.035 0.000 2.338 102 G HA2 -0.235 3.725 3.960 0.000 0.000 0.296 102 G HA3 -0.235 3.725 3.960 0.000 0.000 0.296 102 G C 0.378 175.285 174.900 0.011 0.000 1.040 102 G CA 0.623 45.711 45.100 -0.020 0.000 1.004 102 G HN 1.021 nan 8.290 nan 0.000 0.509 103 D N -2.983 117.436 120.400 0.032 0.000 3.028 103 D HA -0.189 4.451 4.640 0.000 0.000 0.207 103 D C 0.681 177.010 176.300 0.049 0.000 1.100 103 D CA 2.017 56.040 54.000 0.038 0.000 0.995 103 D CB -1.122 39.694 40.800 0.027 0.000 1.108 103 D HN 1.777 nan 8.370 nan 0.000 0.421 104 A N 0.196 123.054 122.820 0.064 0.000 2.435 104 A HA 0.549 4.869 4.320 0.000 0.000 0.304 104 A C -0.005 177.656 177.584 0.129 0.000 1.064 104 A CA -0.528 51.559 52.037 0.084 0.000 0.727 104 A CB 1.856 20.905 19.000 0.082 0.000 1.284 104 A HN -0.021 nan 8.150 nan 0.000 0.415 105 Q N 0.782 120.656 119.800 0.124 0.000 2.274 105 Q HA 0.060 4.400 4.340 0.000 0.000 0.280 105 Q C -0.416 175.716 176.000 0.219 0.000 1.047 105 Q CA 0.640 56.534 55.803 0.152 0.000 0.907 105 Q CB 0.598 29.395 28.738 0.099 0.000 1.171 105 Q HN 0.868 nan 8.270 nan 0.000 0.381 106 Y N 2.924 123.306 120.300 0.137 0.000 2.594 106 Y HA 0.091 4.641 4.550 0.000 0.000 0.283 106 Y C 0.069 176.118 175.900 0.249 0.000 1.140 106 Y CA 0.483 58.695 58.100 0.187 0.000 1.261 106 Y CB 0.663 39.263 38.460 0.233 0.000 1.358 106 Y HN 0.782 nan 8.280 nan 0.000 0.513 107 H N -0.584 118.508 119.070 0.037 0.000 3.064 107 H HA 0.296 4.852 4.556 0.000 0.000 0.352 107 H C -1.941 173.388 175.328 0.002 0.000 1.260 107 H CA -0.948 55.010 56.048 -0.149 0.000 1.160 107 H CB 0.965 30.457 29.762 -0.450 0.000 1.879 107 H HN 0.149 nan 8.280 nan 0.000 0.544 108 H N 4.764 123.471 119.070 -0.605 0.000 2.646 108 H HA 0.237 4.793 4.556 0.000 0.000 0.328 108 H C -1.588 173.527 175.328 -0.354 0.000 0.998 108 H CA -0.617 55.251 56.048 -0.300 0.000 1.225 108 H CB 0.642 30.261 29.762 -0.238 0.000 1.457 108 H HN 0.481 nan 8.280 nan 0.000 0.505 109 F N 6.552 126.264 119.950 -0.396 0.000 2.313 109 F HA 0.327 4.854 4.527 0.000 0.000 0.369 109 F C 0.379 176.084 175.800 -0.159 0.000 1.109 109 F CA -0.753 57.190 58.000 -0.095 0.000 1.132 109 F CB 0.274 39.401 39.000 0.212 0.000 1.291 109 F HN 0.420 nan 8.300 nan 0.000 0.496 110 R N 3.985 124.331 120.500 -0.256 0.000 2.638 110 R HA -0.010 4.330 4.340 0.000 0.000 0.268 110 R C -0.047 176.146 176.300 -0.178 0.000 1.006 110 R CA 0.120 56.107 56.100 -0.188 0.000 1.088 110 R CB 0.111 30.330 30.300 -0.135 0.000 0.950 110 R HN 0.594 nan 8.270 nan 0.000 0.419 111 H N 3.448 122.511 119.070 -0.013 0.000 2.928 111 H HA -0.004 4.552 4.556 0.000 0.000 0.338 111 H C 1.116 176.478 175.328 0.056 0.000 1.047 111 H CA 0.697 56.775 56.048 0.050 0.000 1.435 111 H CB 0.752 30.498 29.762 -0.027 0.000 1.428 111 H HN 0.421 nan 8.280 nan 0.000 0.590 112 R N 1.697 122.376 120.500 0.298 0.000 2.310 112 R HA 0.306 4.646 4.340 0.000 0.000 0.199 112 R C 0.139 176.539 176.300 0.167 0.000 0.891 112 R CA 0.104 56.319 56.100 0.191 0.000 1.060 112 R CB 0.843 31.279 30.300 0.226 0.000 1.188 112 R HN 0.320 nan 8.270 nan 0.000 0.607 113 L N 1.841 123.184 121.223 0.201 0.000 2.319 113 L HA 0.509 4.850 4.340 0.000 0.000 0.267 113 L C -2.355 174.553 176.870 0.064 0.000 1.011 113 L CA -2.420 52.493 54.840 0.122 0.000 0.818 113 L CB 1.597 43.733 42.059 0.130 0.000 1.316 113 L HN -0.188 nan 8.230 nan 0.000 0.432 114 P HA 0.114 nan 4.420 nan 0.000 0.271 114 P C 0.841 178.104 177.300 -0.062 0.000 1.220 114 P CA -0.238 62.832 63.100 -0.049 0.000 0.768 114 P CB 0.780 32.465 31.700 -0.026 0.000 0.848 115 L N 2.312 123.428 121.223 -0.177 0.000 2.129 115 L HA -0.259 4.082 4.340 0.000 0.000 0.212 115 L C 2.089 178.947 176.870 -0.020 0.000 1.087 115 L CA 1.810 56.574 54.840 -0.127 0.000 0.757 115 L CB -0.602 41.303 42.059 -0.257 0.000 0.896 115 L HN 0.454 nan 8.230 nan 0.000 0.434 116 A N -0.365 122.437 122.820 -0.030 0.000 2.178 116 A HA -0.157 4.163 4.320 0.000 0.000 0.218 116 A C 2.154 179.745 177.584 0.011 0.000 1.157 116 A CA 0.973 53.007 52.037 -0.005 0.000 0.689 116 A CB -0.366 18.628 19.000 -0.011 0.000 0.787 116 A HN 0.400 nan 8.150 nan 0.000 0.465 117 R N -0.575 119.936 120.500 0.018 0.000 2.246 117 R HA 0.108 4.448 4.340 0.000 0.000 0.199 117 R C 0.003 176.325 176.300 0.037 0.000 0.984 117 R CA 0.070 56.185 56.100 0.024 0.000 1.015 117 R CB -0.316 29.997 30.300 0.023 0.000 0.930 117 R HN 0.329 nan 8.270 nan 0.000 0.475 118 V N 2.562 122.512 119.914 0.059 0.000 2.599 118 V HA -0.017 4.103 4.120 0.000 0.000 0.300 118 V C 1.345 177.468 176.094 0.048 0.000 1.034 118 V CA 0.776 63.118 62.300 0.069 0.000 1.115 118 V CB 0.831 32.723 31.823 0.114 0.000 0.934 118 V HN 0.297 nan 8.190 nan 0.000 0.485 119 R N 2.902 123.424 120.500 0.036 0.000 2.539 119 R HA 0.390 4.730 4.340 0.000 0.000 0.342 119 R C -0.917 175.395 176.300 0.021 0.000 0.941 119 R CA -0.226 55.889 56.100 0.025 0.000 1.146 119 R CB 1.048 31.357 30.300 0.016 0.000 1.541 119 R HN 0.537 nan 8.270 nan 0.000 0.525 120 L N 0.169 121.407 121.223 0.026 0.000 2.545 120 L HA 0.435 4.775 4.340 0.000 0.000 0.258 120 L C -1.729 175.163 176.870 0.037 0.000 0.942 120 L CA -0.758 54.096 54.840 0.023 0.000 0.855 120 L CB 2.435 44.502 42.059 0.014 0.000 1.374 120 L HN -0.262 nan 8.230 nan 0.000 0.411 121 V N 3.324 123.267 119.914 0.048 0.000 2.448 121 V HA 0.638 4.758 4.120 0.000 0.000 0.295 121 V C -0.518 175.646 176.094 0.117 0.000 1.025 121 V CA -0.528 61.817 62.300 0.076 0.000 0.859 121 V CB 1.594 33.471 31.823 0.090 0.000 0.988 121 V HN 0.807 nan 8.190 nan 0.000 0.431 122 E N 3.763 124.047 120.200 0.140 0.000 2.248 122 E HA 0.722 5.072 4.350 0.000 0.000 0.267 122 E C -2.030 174.707 176.600 0.228 0.000 0.877 122 E CA -0.543 55.967 56.400 0.183 0.000 0.759 122 E CB 2.471 32.266 29.700 0.158 0.000 1.182 122 E HN 0.440 nan 8.360 nan 0.000 0.418 123 V N 3.178 123.225 119.914 0.221 0.000 2.531 123 V HA 0.795 4.915 4.120 0.000 0.000 0.301 123 V C 0.258 176.359 176.094 0.011 0.000 1.034 123 V CA -0.146 62.215 62.300 0.102 0.000 0.865 123 V CB 1.395 33.244 31.823 0.042 0.000 0.995 123 V HN 0.824 nan 8.190 nan 0.000 0.424 124 G N 1.795 110.413 108.800 -0.302 0.000 2.663 124 G HA2 0.869 4.829 3.960 0.000 0.000 0.299 124 G HA3 0.869 4.829 3.960 0.000 0.000 0.299 124 G C -0.197 174.445 174.900 -0.430 0.000 1.372 124 G CA 0.290 45.229 45.100 -0.268 0.000 0.781 124 G HN 1.580 nan 8.290 nan 0.000 0.491 125 G N -0.648 108.074 108.800 -0.131 0.000 2.472 125 G HA2 -0.015 3.945 3.960 0.000 0.000 0.205 125 G HA3 -0.015 3.945 3.960 0.000 0.000 0.205 125 G C -0.943 173.947 174.900 -0.017 0.000 1.270 125 G CA 0.049 45.128 45.100 -0.036 0.000 0.974 125 G HN 0.788 nan 8.290 nan 0.000 0.542 126 D N 1.029 121.445 120.400 0.027 0.000 2.608 126 D HA 0.448 5.088 4.640 0.000 0.000 0.224 126 D C -0.003 176.245 176.300 -0.087 0.000 1.123 126 D CA 0.587 54.585 54.000 -0.004 0.000 1.030 126 D CB 0.918 41.732 40.800 0.025 0.000 1.093 126 D HN 0.627 nan 8.370 nan 0.000 0.497 127 V N 0.906 120.711 119.914 -0.181 0.000 3.049 127 V HA 0.305 4.425 4.120 0.000 0.000 0.309 127 V C -1.561 174.426 176.094 -0.179 0.000 1.148 127 V CA -0.660 61.444 62.300 -0.327 0.000 0.990 127 V CB 2.790 34.179 31.823 -0.724 0.000 1.039 127 V HN 0.127 nan 8.190 nan 0.000 0.430 128 Q N 4.994 124.704 119.800 -0.150 0.000 2.401 128 Q HA 0.438 4.778 4.340 0.000 0.000 0.260 128 Q C -1.300 174.615 176.000 -0.141 0.000 1.034 128 Q CA -0.775 54.961 55.803 -0.112 0.000 0.737 128 Q CB 1.799 30.488 28.738 -0.082 0.000 1.227 128 Q HN 0.481 nan 8.270 nan 0.000 0.488 129 L N 2.227 123.369 121.223 -0.135 0.000 2.426 129 L HA 0.002 4.342 4.340 0.000 0.000 0.271 129 L C 1.087 177.865 176.870 -0.153 0.000 1.169 129 L CA 0.993 55.735 54.840 -0.163 0.000 0.836 129 L CB 0.734 42.705 42.059 -0.146 0.000 1.112 129 L HN 0.714 nan 8.230 nan 0.000 0.465 130 D N 1.051 121.335 120.400 -0.193 0.000 2.468 130 D HA 0.012 4.652 4.640 0.000 0.000 0.243 130 D C 0.243 176.466 176.300 -0.127 0.000 0.994 130 D CA 0.831 54.739 54.000 -0.153 0.000 0.932 130 D CB 0.761 41.452 40.800 -0.182 0.000 1.078 130 D HN 0.540 nan 8.370 nan 0.000 0.473 131 S N -1.138 114.469 115.700 -0.155 0.000 2.552 131 S HA 0.587 5.057 4.470 0.000 0.000 0.272 131 S C -1.580 172.914 174.600 -0.177 0.000 1.150 131 S CA -0.923 57.197 58.200 -0.134 0.000 0.849 131 S CB 1.708 64.858 63.200 -0.083 0.000 1.113 131 S HN -0.027 nan 8.310 nan 0.000 0.458 132 V N 2.781 122.573 119.914 -0.204 0.000 2.482 132 V HA 0.646 4.766 4.120 0.000 0.000 0.295 132 V C -0.578 175.409 176.094 -0.179 0.000 1.026 132 V CA -0.570 61.591 62.300 -0.232 0.000 0.856 132 V CB 1.528 33.078 31.823 -0.455 0.000 1.001 132 V HN 0.874 nan 8.190 nan 0.000 0.424 133 R N 4.407 124.765 120.500 -0.237 0.000 2.670 133 R HA 0.714 5.054 4.340 0.000 0.000 0.289 133 R C -1.366 174.579 176.300 -0.591 0.000 0.965 133 R CA -0.774 55.053 56.100 -0.455 0.000 0.899 133 R CB 2.854 32.775 30.300 -0.632 0.000 1.173 133 R HN 0.548 nan 8.270 nan 0.000 0.456 134 I N 3.107 123.315 120.570 -0.604 0.000 2.410 134 I HA 0.338 4.508 4.170 0.000 0.000 0.286 134 I C -0.654 175.209 176.117 -0.423 0.000 1.009 134 I CA -0.274 60.793 61.300 -0.389 0.000 1.111 134 I CB 0.891 38.807 38.000 -0.140 0.000 1.262 134 I HN 0.346 nan 8.210 nan 0.000 0.443 135 F N 0.000 119.977 119.950 0.045 0.000 2.286 135 F HA 0.000 4.527 4.527 0.000 0.000 0.279 135 F CA 0.000 58.024 58.000 0.040 0.000 1.383 135 F CB 0.000 39.021 39.000 0.035 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574