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 2dsy_1_A DATA FIRST_RESID 3 DATA SEQUENCE GXGTLTRYLE EAXARARYEL IADEEPYYGE IPDLPGVWAT GKSLKECEAN DATA SEQUENCE LQAALEDWLL FLLSRGETPP PLGEVRIELP 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 3 G C 0.000 174.917 174.900 0.028 0.000 0.946 3 G CA 0.000 45.118 45.100 0.031 0.000 0.502 6 T N 0.521 115.097 114.554 0.037 0.000 2.788 6 T HA -0.064 4.286 4.350 -0.001 0.000 0.268 6 T C 2.476 177.219 174.700 0.071 0.000 1.044 6 T CA 1.707 63.834 62.100 0.046 0.000 1.139 6 T CB -0.301 68.580 68.868 0.021 0.000 0.867 6 T HN 0.286 nan 8.240 nan 0.000 0.454 7 L N 0.995 122.251 121.223 0.055 0.000 2.044 7 L HA -0.056 4.284 4.340 -0.001 0.000 0.205 7 L C 3.094 180.038 176.870 0.123 0.000 1.075 7 L CA 1.565 56.449 54.840 0.074 0.000 0.747 7 L CB -1.031 41.052 42.059 0.041 0.000 0.903 7 L HN 0.388 nan 8.230 nan 0.000 0.435 8 T N -2.802 111.804 114.554 0.088 0.000 2.915 8 T HA -0.140 4.210 4.350 -0.001 0.000 0.269 8 T C 1.962 176.715 174.700 0.089 0.000 1.071 8 T CA 0.644 62.794 62.100 0.083 0.000 1.132 8 T CB -0.253 68.647 68.868 0.054 0.000 0.878 8 T HN 0.229 nan 8.240 nan 0.000 0.479 9 R N -0.592 119.964 120.500 0.094 0.000 2.092 9 R HA 0.009 4.348 4.340 -0.001 0.000 0.231 9 R C 2.263 178.626 176.300 0.105 0.000 1.119 9 R CA 1.401 57.551 56.100 0.084 0.000 0.970 9 R CB -0.512 29.833 30.300 0.076 0.000 0.864 9 R HN 0.493 nan 8.270 nan 0.000 0.440 10 Y N 1.475 121.798 120.300 0.038 0.000 2.163 10 Y HA -0.152 4.398 4.550 -0.001 0.000 0.288 10 Y C 1.976 177.914 175.900 0.063 0.000 1.136 10 Y CA 1.440 59.572 58.100 0.053 0.000 1.147 10 Y CB -0.147 38.351 38.460 0.063 0.000 0.987 10 Y HN -0.075 nan 8.280 nan 0.000 0.509 11 L N 0.084 121.429 121.223 0.202 0.000 2.083 11 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 11 L C 2.517 179.398 176.870 0.019 0.000 1.083 11 L CA 1.876 56.788 54.840 0.121 0.000 0.752 11 L CB -0.649 41.497 42.059 0.144 0.000 0.899 11 L HN 0.307 nan 8.230 nan 0.000 0.433 12 E N 0.496 120.707 120.200 0.019 0.000 2.051 12 E HA -0.304 4.046 4.350 -0.001 0.000 0.192 12 E C 2.061 178.637 176.600 -0.040 0.000 0.991 12 E CA 1.602 58.001 56.400 -0.002 0.000 0.799 12 E CB 0.119 29.826 29.700 0.011 0.000 0.748 12 E HN 0.368 nan 8.360 nan 0.000 0.449 13 E N 0.963 121.114 120.200 -0.082 0.000 2.072 13 E HA -0.036 4.313 4.350 -0.001 0.000 0.191 13 E C 0.537 177.038 176.600 -0.165 0.000 0.985 13 E CA 0.933 57.261 56.400 -0.121 0.000 0.801 13 E CB -0.350 29.260 29.700 -0.150 0.000 0.750 13 E HN 0.366 nan 8.360 nan 0.000 0.452 17 R N 0.756 121.226 120.500 -0.050 0.000 2.317 17 R HA 0.475 4.814 4.340 -0.001 0.000 0.208 17 R C 0.891 177.139 176.300 -0.086 0.000 0.914 17 R CA 0.560 56.622 56.100 -0.063 0.000 1.060 17 R CB 0.358 30.606 30.300 -0.087 0.000 1.015 17 R HN 0.502 nan 8.270 nan 0.000 0.498 18 A N 1.605 124.368 122.820 -0.095 0.000 2.425 18 A HA 0.258 4.578 4.320 -0.001 0.000 0.242 18 A C -0.057 177.386 177.584 -0.235 0.000 1.077 18 A CA 0.134 52.038 52.037 -0.221 0.000 0.781 18 A CB 0.391 19.226 19.000 -0.275 0.000 1.020 18 A HN 0.094 nan 8.150 nan 0.000 0.494 19 R N 0.160 120.423 120.500 -0.394 0.000 2.686 19 R HA 0.521 4.861 4.340 -0.001 0.000 0.283 19 R C -1.883 174.170 176.300 -0.412 0.000 0.978 19 R CA -0.349 55.615 56.100 -0.228 0.000 0.897 19 R CB 1.423 31.674 30.300 -0.081 0.000 1.192 19 R HN 0.740 nan 8.270 nan 0.000 0.457 20 Y N 0.196 120.532 120.300 0.060 0.000 2.524 20 Y HA 0.448 4.998 4.550 0.000 0.000 0.344 20 Y C 0.398 176.386 175.900 0.147 0.000 1.012 20 Y CA -0.725 57.435 58.100 0.100 0.000 1.068 20 Y CB 2.081 40.602 38.460 0.102 0.000 1.249 20 Y HN 0.293 nan 8.280 nan 0.000 0.468 21 E N 1.873 122.285 120.200 0.354 0.000 2.367 21 E HA 0.414 4.763 4.350 -0.001 0.000 0.273 21 E C -1.475 175.218 176.600 0.155 0.000 0.903 21 E CA -0.870 55.667 56.400 0.229 0.000 0.764 21 E CB 2.936 32.754 29.700 0.196 0.000 1.252 21 E HN 0.557 nan 8.360 nan 0.000 0.446 22 L N 3.170 124.407 121.223 0.022 0.000 2.265 22 L HA 0.476 4.816 4.340 -0.001 0.000 0.288 22 L C 0.322 177.139 176.870 -0.089 0.000 1.058 22 L CA -0.416 54.345 54.840 -0.131 0.000 0.809 22 L CB 0.230 42.195 42.059 -0.156 0.000 1.179 22 L HN 0.412 nan 8.230 nan 0.000 0.429 23 I N 0.347 120.855 120.570 -0.103 0.000 3.002 23 I HA 0.745 4.914 4.170 -0.001 0.000 0.310 23 I C -0.090 175.982 176.117 -0.075 0.000 1.087 23 I CA -1.058 60.196 61.300 -0.076 0.000 1.017 23 I CB 2.201 40.166 38.000 -0.059 0.000 1.226 23 I HN 0.501 nan 8.210 nan 0.000 0.443 24 A N 2.553 125.336 122.820 -0.062 0.000 2.923 24 A HA 0.551 4.871 4.320 -0.001 0.000 0.306 24 A C -0.721 176.847 177.584 -0.028 0.000 1.542 24 A CA 0.125 52.134 52.037 -0.047 0.000 1.225 24 A CB -1.066 17.908 19.000 -0.043 0.000 1.147 24 A HN 0.849 nan 8.150 nan 0.000 0.542 25 D N 0.093 120.484 120.400 -0.014 0.000 2.609 25 D HA 0.299 4.939 4.640 -0.001 0.000 0.239 25 D C 0.924 177.243 176.300 0.031 0.000 1.229 25 D CA -0.479 53.529 54.000 0.013 0.000 0.808 25 D CB 1.060 41.879 40.800 0.032 0.000 1.448 25 D HN 0.317 nan 8.370 nan 0.000 0.433 26 E N 0.394 120.619 120.200 0.041 0.000 2.108 26 E HA -0.215 4.135 4.350 -0.001 0.000 0.203 26 E C -0.139 176.505 176.600 0.073 0.000 1.022 26 E CA 1.080 57.511 56.400 0.051 0.000 0.823 26 E CB -0.031 29.701 29.700 0.053 0.000 0.744 26 E HN 0.416 nan 8.360 nan 0.000 0.456 27 E N 1.183 121.441 120.200 0.095 0.000 2.035 27 E HA 0.077 4.426 4.350 -0.001 0.000 0.271 27 E C -2.042 174.641 176.600 0.139 0.000 0.953 27 E CA -1.747 54.736 56.400 0.138 0.000 0.777 27 E CB 1.204 31.000 29.700 0.159 0.000 1.104 27 E HN 0.106 nan 8.360 nan 0.000 0.408 28 P HA -0.060 nan 4.420 nan 0.000 0.237 28 P C -0.681 176.495 177.300 -0.206 0.000 1.178 28 P CA 0.737 63.795 63.100 -0.070 0.000 0.766 28 P CB 0.052 31.649 31.700 -0.172 0.000 0.876 29 Y N -0.963 119.416 120.300 0.131 0.000 2.364 29 Y HA 0.481 5.031 4.550 -0.001 0.000 0.340 29 Y C -0.113 175.944 175.900 0.262 0.000 0.975 29 Y CA -1.163 57.041 58.100 0.173 0.000 1.089 29 Y CB 1.354 39.888 38.460 0.123 0.000 1.192 29 Y HN -0.178 nan 8.280 nan 0.000 0.454 30 Y N 1.670 122.137 120.300 0.277 0.000 2.446 30 Y HA 0.838 5.388 4.550 -0.001 0.000 0.345 30 Y C -0.423 175.627 175.900 0.250 0.000 0.984 30 Y CA -1.056 57.187 58.100 0.239 0.000 1.058 30 Y CB 1.987 40.526 38.460 0.132 0.000 1.220 30 Y HN 0.676 nan 8.280 nan 0.000 0.455 31 G N 3.951 112.465 108.800 -0.477 0.000 2.659 31 G HA2 0.598 4.558 3.960 -0.001 0.000 0.296 31 G HA3 0.598 4.558 3.960 -0.001 0.000 0.296 31 G C -2.008 172.405 174.900 -0.812 0.000 1.369 31 G CA -0.986 43.742 45.100 -0.620 0.000 0.937 31 G HN 0.806 nan 8.290 nan 0.000 0.485 32 E N -0.376 119.442 120.200 -0.637 0.000 2.430 32 E HA 0.586 4.935 4.350 -0.001 0.000 0.279 32 E C -1.642 174.778 176.600 -0.299 0.000 1.003 32 E CA -1.040 55.137 56.400 -0.373 0.000 0.801 32 E CB 2.004 31.582 29.700 -0.204 0.000 1.313 32 E HN 0.328 nan 8.360 nan 0.000 0.459 33 I N 2.202 122.641 120.570 -0.219 0.000 2.359 33 I HA 0.255 4.425 4.170 -0.001 0.000 0.284 33 I C -1.985 174.044 176.117 -0.148 0.000 1.018 33 I CA -2.323 58.860 61.300 -0.195 0.000 1.173 33 I CB 1.682 39.554 38.000 -0.213 0.000 1.326 33 I HN 0.456 nan 8.210 nan 0.000 0.462 34 P HA -0.135 nan 4.420 nan 0.000 0.216 34 P C 0.553 177.812 177.300 -0.068 0.000 1.150 34 P CA 1.245 64.302 63.100 -0.070 0.000 0.837 34 P CB 0.128 31.797 31.700 -0.051 0.000 0.786 35 D N -0.975 119.378 120.400 -0.078 0.000 2.309 35 D HA -0.061 4.578 4.640 -0.001 0.000 0.212 35 D C 0.404 176.660 176.300 -0.073 0.000 0.968 35 D CA 0.901 54.866 54.000 -0.060 0.000 0.882 35 D CB -0.365 40.400 40.800 -0.058 0.000 0.918 35 D HN 0.232 nan 8.370 nan 0.000 0.503 36 L N 0.628 121.761 121.223 -0.150 0.000 2.495 36 L HA 0.363 4.703 4.340 -0.001 0.000 0.248 36 L C -2.550 174.168 176.870 -0.254 0.000 1.229 36 L CA -1.954 52.726 54.840 -0.267 0.000 0.942 36 L CB 1.353 43.083 42.059 -0.548 0.000 1.242 36 L HN -0.345 nan 8.230 nan 0.000 0.484 37 P HA 0.100 nan 4.420 nan 0.000 0.262 37 P C 1.037 178.304 177.300 -0.055 0.000 1.182 37 P CA 0.870 63.936 63.100 -0.057 0.000 0.761 37 P CB 0.975 32.671 31.700 -0.007 0.000 0.795 38 G N 1.463 110.274 108.800 0.019 0.000 2.232 38 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.226 38 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.226 38 G C -0.055 174.928 174.900 0.138 0.000 0.996 38 G CA -0.259 44.917 45.100 0.127 0.000 0.626 38 G HN 0.523 nan 8.290 nan 0.000 0.509 39 V N 3.425 123.283 119.914 -0.093 0.000 2.353 39 V HA 0.663 4.782 4.120 -0.001 0.000 0.264 39 V C 0.359 176.447 176.094 -0.010 0.000 1.049 39 V CA 0.169 62.363 62.300 -0.177 0.000 0.896 39 V CB -0.048 31.501 31.823 -0.456 0.000 1.025 39 V HN 0.611 nan 8.190 nan 0.000 0.475 40 W N 4.176 125.377 121.300 -0.165 0.000 3.074 40 W HA 0.897 5.558 4.660 0.000 0.000 0.332 40 W C -1.080 175.348 176.519 -0.152 0.000 1.253 40 W CA -0.900 56.312 57.345 -0.221 0.000 1.180 40 W CB 1.669 31.060 29.460 -0.115 0.000 1.445 40 W HN 0.627 nan 8.180 nan 0.000 0.573 41 A N 1.304 124.100 122.820 -0.042 0.000 2.586 41 A HA 0.837 5.157 4.320 -0.001 0.000 0.290 41 A C -0.752 176.937 177.584 0.176 0.000 1.086 41 A CA -0.230 51.738 52.037 -0.115 0.000 0.665 41 A CB 1.264 20.175 19.000 -0.147 0.000 1.279 41 A HN 1.050 nan 8.150 nan 0.000 0.423 42 T N -1.965 112.701 114.554 0.187 0.000 2.907 42 T HA 0.926 5.276 4.350 -0.001 0.000 0.290 42 T C 0.038 174.845 174.700 0.179 0.000 1.066 42 T CA -0.262 62.003 62.100 0.275 0.000 1.012 42 T CB 1.811 70.889 68.868 0.350 0.000 1.184 42 T HN 2.265 nan 8.240 nan 0.000 0.522 43 G N -0.327 108.605 108.800 0.218 0.000 2.677 43 G HA2 0.492 4.452 3.960 -0.001 0.000 0.291 43 G HA3 0.492 4.452 3.960 -0.001 0.000 0.291 43 G C -0.353 174.672 174.900 0.207 0.000 1.435 43 G CA -0.951 44.239 45.100 0.149 0.000 0.826 43 G HN 0.674 nan 8.290 nan 0.000 0.491 44 K N -0.757 119.720 120.400 0.129 0.000 2.418 44 K HA 0.191 4.511 4.320 -0.001 0.000 0.195 44 K C 0.984 177.665 176.600 0.134 0.000 1.035 44 K CA 0.902 57.283 56.287 0.157 0.000 1.003 44 K CB 0.226 32.778 32.500 0.086 0.000 0.793 44 K HN 0.547 nan 8.250 nan 0.000 0.494 45 S N -1.201 114.452 115.700 -0.078 0.000 2.618 45 S HA 0.207 4.677 4.470 -0.001 0.000 0.277 45 S C 0.411 174.488 174.600 -0.872 0.000 1.138 45 S CA -0.945 56.962 58.200 -0.488 0.000 0.844 45 S CB 1.252 64.295 63.200 -0.261 0.000 1.127 45 S HN -0.035 nan 8.310 nan 0.000 0.474 46 L N 1.729 122.205 121.223 -1.245 0.000 2.046 46 L HA 0.088 4.428 4.340 -0.001 0.000 0.208 46 L C 2.481 179.095 176.870 -0.426 0.000 1.077 46 L CA 2.121 56.487 54.840 -0.789 0.000 0.747 46 L CB -0.825 40.898 42.059 -0.559 0.000 0.896 46 L HN 0.963 nan 8.230 nan 0.000 0.432 47 K N -0.555 119.649 120.400 -0.328 0.000 2.057 47 K HA -0.257 4.063 4.320 -0.001 0.000 0.207 47 K C 2.144 178.656 176.600 -0.147 0.000 1.049 47 K CA 1.816 57.981 56.287 -0.204 0.000 0.931 47 K CB -0.183 32.226 32.500 -0.152 0.000 0.714 47 K HN 0.540 nan 8.250 nan 0.000 0.440 48 E N 0.174 120.289 120.200 -0.140 0.000 2.106 48 E HA -0.210 4.140 4.350 -0.001 0.000 0.192 48 E C 2.106 178.683 176.600 -0.038 0.000 0.984 48 E CA 1.180 57.537 56.400 -0.073 0.000 0.806 48 E CB -0.128 29.542 29.700 -0.049 0.000 0.750 48 E HN 0.454 nan 8.360 nan 0.000 0.458 49 C N 1.078 120.355 119.300 -0.038 0.000 2.429 49 C HA -0.099 4.361 4.460 -0.001 0.000 0.277 49 C C 2.655 177.708 174.990 0.105 0.000 1.262 49 C CA 1.459 60.518 59.018 0.068 0.000 1.733 49 C CB -0.948 26.889 27.740 0.162 0.000 2.010 49 C HN 0.603 nan 8.230 nan 0.000 0.483 50 E N 0.291 120.508 120.200 0.027 0.000 2.077 50 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 50 E C 2.244 178.871 176.600 0.045 0.000 0.989 50 E CA 1.380 57.823 56.400 0.071 0.000 0.800 50 E CB -0.234 29.407 29.700 -0.099 0.000 0.746 50 E HN 0.711 nan 8.360 nan 0.000 0.452 51 A N 1.271 124.089 122.820 -0.003 0.000 1.873 51 A HA -0.196 4.123 4.320 -0.001 0.000 0.215 51 A C 1.939 179.519 177.584 -0.007 0.000 1.186 51 A CA 1.589 53.621 52.037 -0.008 0.000 0.616 51 A CB -0.604 18.382 19.000 -0.023 0.000 0.823 51 A HN 0.269 nan 8.150 nan 0.000 0.442 52 N N -0.194 118.501 118.700 -0.010 0.000 2.166 52 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 52 N C 1.544 177.021 175.510 -0.054 0.000 1.019 52 N CA 1.357 54.386 53.050 -0.034 0.000 0.856 52 N CB -0.565 37.901 38.487 -0.035 0.000 0.993 52 N HN 0.407 nan 8.380 nan 0.000 0.426 53 L N 1.592 122.802 121.223 -0.022 0.000 2.017 53 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 53 L C 2.402 179.255 176.870 -0.029 0.000 1.073 53 L CA 1.714 56.527 54.840 -0.045 0.000 0.745 53 L CB -0.905 41.147 42.059 -0.012 0.000 0.894 53 L HN 0.196 nan 8.230 nan 0.000 0.432 54 Q N -0.860 118.944 119.800 0.007 0.000 2.096 54 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 54 Q C 2.105 178.119 176.000 0.023 0.000 0.982 54 Q CA 2.010 57.825 55.803 0.020 0.000 0.850 54 Q CB -0.235 28.519 28.738 0.027 0.000 0.901 54 Q HN 0.631 nan 8.270 nan 0.000 0.422 55 A N 0.605 123.427 122.820 0.003 0.000 1.902 55 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 55 A C 2.298 179.885 177.584 0.005 0.000 1.181 55 A CA 1.690 53.727 52.037 0.001 0.000 0.623 55 A CB -1.102 17.886 19.000 -0.020 0.000 0.818 55 A HN 0.576 nan 8.150 nan 0.000 0.443 56 A N -0.393 122.408 122.820 -0.032 0.000 1.877 56 A HA -0.040 4.280 4.320 -0.001 0.000 0.216 56 A C 2.152 179.778 177.584 0.070 0.000 1.186 56 A CA 1.748 53.762 52.037 -0.039 0.000 0.620 56 A CB -0.722 18.180 19.000 -0.163 0.000 0.822 56 A HN 0.753 nan 8.150 nan 0.000 0.443 57 L N 0.213 121.471 121.223 0.058 0.000 1.990 57 L HA -0.223 4.117 4.340 -0.001 0.000 0.213 57 L C 2.254 179.316 176.870 0.320 0.000 1.072 57 L CA 2.685 57.621 54.840 0.159 0.000 0.755 57 L CB -0.717 41.391 42.059 0.081 0.000 0.889 57 L HN 0.545 nan 8.230 nan 0.000 0.432 58 E N -0.701 119.617 120.200 0.196 0.000 2.051 58 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 58 E C 1.864 178.561 176.600 0.162 0.000 0.991 58 E CA 1.362 57.864 56.400 0.170 0.000 0.799 58 E CB -0.229 29.531 29.700 0.099 0.000 0.748 58 E HN 0.589 nan 8.360 nan 0.000 0.449 59 D N 0.035 120.523 120.400 0.146 0.000 2.144 59 D HA -0.155 4.485 4.640 -0.001 0.000 0.199 59 D C 1.519 177.954 176.300 0.225 0.000 0.984 59 D CA 0.686 54.763 54.000 0.127 0.000 0.834 59 D CB -0.374 40.470 40.800 0.073 0.000 0.955 59 D HN 0.297 nan 8.370 nan 0.000 0.465 60 W N 1.367 122.726 121.300 0.097 0.000 2.358 60 W HA -0.190 4.470 4.660 -0.001 0.000 0.303 60 W C 1.976 178.569 176.519 0.123 0.000 1.208 60 W CA 0.855 58.284 57.345 0.140 0.000 1.274 60 W CB -0.428 29.089 29.460 0.094 0.000 1.138 60 W HN -0.035 nan 8.180 nan 0.000 0.515 61 L N 0.915 122.165 121.223 0.045 0.000 2.027 61 L HA -0.111 4.229 4.340 -0.001 0.000 0.206 61 L C 2.446 179.192 176.870 -0.208 0.000 1.074 61 L CA 2.172 56.844 54.840 -0.280 0.000 0.745 61 L CB -1.580 40.527 42.059 0.080 0.000 0.898 61 L HN 0.238 nan 8.230 nan 0.000 0.433 62 L N -0.868 120.333 121.223 -0.036 0.000 2.012 62 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 62 L C 2.359 179.246 176.870 0.027 0.000 1.073 62 L CA 2.130 56.964 54.840 -0.010 0.000 0.748 62 L CB -1.095 40.979 42.059 0.024 0.000 0.891 62 L HN 0.386 nan 8.230 nan 0.000 0.431 63 F N -0.784 119.074 119.950 -0.154 0.000 2.069 63 F HA -0.294 4.233 4.527 0.000 0.000 0.298 63 F C 2.334 178.005 175.800 -0.215 0.000 1.113 63 F CA 1.358 59.269 58.000 -0.148 0.000 1.214 63 F CB -0.044 38.894 39.000 -0.105 0.000 0.978 63 F HN 0.352 nan 8.300 nan 0.000 0.474 64 L N 1.280 122.291 121.223 -0.354 0.000 2.017 64 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 64 L C 1.925 178.604 176.870 -0.319 0.000 1.073 64 L CA 1.731 56.266 54.840 -0.507 0.000 0.745 64 L CB -1.392 40.176 42.059 -0.818 0.000 0.894 64 L HN 0.248 nan 8.230 nan 0.000 0.432 65 L N 0.192 121.256 121.223 -0.265 0.000 2.042 65 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 65 L C 2.825 179.631 176.870 -0.106 0.000 1.076 65 L CA 1.652 56.386 54.840 -0.177 0.000 0.749 65 L CB -0.945 41.023 42.059 -0.152 0.000 0.893 65 L HN 0.616 nan 8.230 nan 0.000 0.432 66 S N -0.019 115.647 115.700 -0.056 0.000 2.419 66 S HA -0.200 4.270 4.470 -0.001 0.000 0.235 66 S C 1.996 176.589 174.600 -0.012 0.000 1.019 66 S CA 0.865 59.064 58.200 -0.003 0.000 0.982 66 S CB -0.394 62.848 63.200 0.070 0.000 0.789 66 S HN 0.404 nan 8.310 nan 0.000 0.490 67 R N 0.693 121.157 120.500 -0.061 0.000 2.280 67 R HA 0.156 4.496 4.340 -0.001 0.000 0.207 67 R C 1.694 177.945 176.300 -0.082 0.000 1.043 67 R CA 0.525 56.573 56.100 -0.086 0.000 1.006 67 R CB -0.510 29.679 30.300 -0.185 0.000 0.885 67 R HN 0.661 nan 8.270 nan 0.000 0.467 68 G N 0.928 109.678 108.800 -0.084 0.000 2.141 68 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.242 68 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.242 68 G C -0.107 174.737 174.900 -0.093 0.000 0.982 68 G CA -0.141 44.913 45.100 -0.076 0.000 0.662 68 G HN 0.199 nan 8.290 nan 0.000 0.527 69 E N 0.592 120.715 120.200 -0.128 0.000 2.250 69 E HA 0.681 5.030 4.350 -0.001 0.000 0.265 69 E C 0.662 177.171 176.600 -0.151 0.000 1.033 69 E CA 0.300 56.620 56.400 -0.134 0.000 0.888 69 E CB 1.270 30.879 29.700 -0.152 0.000 1.151 69 E HN 0.477 nan 8.360 nan 0.000 0.412 70 T N -0.488 113.991 114.554 -0.125 0.000 2.794 70 T HA 0.597 4.947 4.350 -0.001 0.000 0.280 70 T C -2.350 172.274 174.700 -0.127 0.000 0.987 70 T CA -1.829 60.193 62.100 -0.130 0.000 0.993 70 T CB 1.398 70.217 68.868 -0.081 0.000 0.939 70 T HN 0.098 nan 8.240 nan 0.000 0.449 71 P HA 0.385 nan 4.420 nan 0.000 0.274 71 P C -2.722 174.640 177.300 0.103 0.000 1.246 71 P CA -1.652 61.403 63.100 -0.075 0.000 0.795 71 P CB -0.769 30.775 31.700 -0.260 0.000 1.006 72 P HA 0.156 nan 4.420 nan 0.000 0.268 72 P C -2.204 175.276 177.300 0.301 0.000 1.205 72 P CA -0.904 62.338 63.100 0.238 0.000 0.771 72 P CB -1.142 30.700 31.700 0.236 0.000 0.858 73 P HA 0.107 nan 4.420 nan 0.000 0.271 73 P C -0.789 176.602 177.300 0.152 0.000 1.218 73 P CA 0.327 63.550 63.100 0.204 0.000 0.780 73 P CB 0.599 32.368 31.700 0.116 0.000 0.901 74 L N 2.583 123.871 121.223 0.108 0.000 2.335 74 L HA 0.407 4.747 4.340 -0.001 0.000 0.268 74 L C 1.467 178.337 176.870 -0.000 0.000 1.037 74 L CA -0.355 54.480 54.840 -0.008 0.000 0.895 74 L CB 0.345 42.306 42.059 -0.163 0.000 1.266 74 L HN 0.716 nan 8.230 nan 0.000 0.439 75 G N 1.983 110.791 108.800 0.014 0.000 2.622 75 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.307 75 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.307 75 G C 0.670 175.589 174.900 0.031 0.000 1.226 75 G CA 0.574 45.684 45.100 0.016 0.000 0.997 75 G HN 0.623 nan 8.290 nan 0.000 0.551 76 E N -0.211 120.005 120.200 0.027 0.000 2.481 76 E HA 0.225 4.575 4.350 -0.001 0.000 0.195 76 E C 0.597 177.229 176.600 0.053 0.000 1.047 76 E CA 0.188 56.609 56.400 0.036 0.000 0.867 76 E CB 0.136 29.851 29.700 0.026 0.000 0.858 76 E HN 0.260 nan 8.360 nan 0.000 0.513 77 V N 3.649 123.599 119.914 0.060 0.000 2.368 77 V HA 0.186 4.306 4.120 -0.001 0.000 0.266 77 V C 0.208 176.425 176.094 0.205 0.000 1.045 77 V CA -0.140 62.220 62.300 0.101 0.000 0.899 77 V CB 0.467 32.318 31.823 0.047 0.000 1.006 77 V HN 0.173 nan 8.190 nan 0.000 0.470 78 R N 4.810 125.435 120.500 0.208 0.000 2.808 78 R HA 0.714 5.053 4.340 -0.001 0.000 0.272 78 R C -1.576 174.790 176.300 0.110 0.000 0.995 78 R CA -1.010 55.214 56.100 0.207 0.000 0.917 78 R CB 2.292 32.660 30.300 0.113 0.000 1.217 78 R HN 0.472 nan 8.270 nan 0.000 0.471 79 I N 2.480 123.027 120.570 -0.039 0.000 2.371 79 I HA 0.174 4.344 4.170 -0.001 0.000 0.282 79 I C -0.132 175.934 176.117 -0.086 0.000 1.031 79 I CA -0.705 60.525 61.300 -0.117 0.000 1.180 79 I CB 1.627 39.450 38.000 -0.295 0.000 1.336 79 I HN 0.403 nan 8.210 nan 0.000 0.467 80 E N 7.169 127.343 120.200 -0.043 0.000 2.259 80 E HA 0.336 4.686 4.350 -0.001 0.000 0.281 80 E C -0.236 176.336 176.600 -0.047 0.000 1.037 80 E CA -0.457 55.921 56.400 -0.036 0.000 0.854 80 E CB 1.771 31.462 29.700 -0.016 0.000 1.051 80 E HN 0.502 nan 8.360 nan 0.000 0.409 81 L N 3.753 124.945 121.223 -0.051 0.000 2.452 81 L HA 0.199 4.538 4.340 -0.001 0.000 0.267 81 L C -1.392 175.457 176.870 -0.036 0.000 1.188 81 L CA -1.500 53.309 54.840 -0.051 0.000 0.821 81 L CB -0.373 41.653 42.059 -0.056 0.000 1.102 81 L HN 0.348 nan 8.230 nan 0.000 0.470 82 P HA 0.000 nan 4.420 nan 0.000 0.216 82 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 82 P CB 0.000 31.686 31.700 -0.022 0.000 0.726