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 1d0g_1_T DATA FIRST_RESID 21 DATA SEQUENCE SSPSEGLcPP GHHISEDGRD cIScKYGQDY STHWNDLLFc LRcTRcDSGE DATA SEQUENCE VELSPcTTTR NTVcQcEEGT FREEDSPEMc RKcRTGcPRG MVKVGDcTPW DATA SEQUENCE SDIEcVHKES 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.577 174.600 -0.038 0.000 1.055 21 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 21 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 22 S N 2.622 118.296 115.700 -0.044 0.000 2.532 22 S HA 0.657 5.127 4.470 -0.000 0.000 0.299 22 S C -2.996 171.606 174.600 0.002 0.000 1.105 22 S CA -0.985 57.206 58.200 -0.016 0.000 1.018 22 S CB 1.602 64.802 63.200 0.000 0.000 1.021 22 S HN 0.030 nan 8.310 nan 0.000 0.483 23 P HA 0.221 nan 4.420 nan 0.000 0.284 23 P C -1.034 176.318 177.300 0.086 0.000 1.343 23 P CA -0.211 62.929 63.100 0.066 0.000 0.826 23 P CB 0.704 32.430 31.700 0.044 0.000 0.956 24 S N 4.091 119.889 115.700 0.163 0.000 2.414 24 S HA 0.066 4.535 4.470 -0.000 0.000 0.290 24 S C 0.573 175.141 174.600 -0.053 0.000 1.160 24 S CA -0.091 58.136 58.200 0.045 0.000 1.069 24 S CB -0.725 62.481 63.200 0.010 0.000 1.012 24 S HN 0.436 nan 8.310 nan 0.000 0.510 25 E N 3.072 123.241 120.200 -0.052 0.000 3.413 25 E HA -0.204 4.146 4.350 -0.000 0.000 0.300 25 E C 0.749 177.332 176.600 -0.030 0.000 0.891 25 E CA 1.067 57.427 56.400 -0.067 0.000 1.050 25 E CB -1.894 27.724 29.700 -0.136 0.000 1.534 25 E HN 1.497 nan 8.360 nan 0.000 0.436 26 G N -0.418 108.386 108.800 0.008 0.000 2.144 26 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 26 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 26 G C 0.108 175.044 174.900 0.060 0.000 0.988 26 G CA 0.302 45.418 45.100 0.026 0.000 0.659 26 G HN 0.193 nan 8.290 nan 0.000 0.522 27 L N -0.469 120.818 121.223 0.108 0.000 2.388 27 L HA 0.677 5.016 4.340 -0.000 0.000 0.264 27 L C 0.151 177.231 176.870 0.350 0.000 0.998 27 L CA -1.222 53.748 54.840 0.217 0.000 0.817 27 L CB 2.294 44.511 42.059 0.263 0.000 1.338 27 L HN 0.148 nan 8.230 nan 0.000 0.414 28 c N 1.903 120.654 118.600 0.252 0.000 2.397 28 c HA 0.590 5.160 4.570 -0.000 0.000 0.343 28 c C -2.046 171.949 174.090 -0.159 0.000 1.188 28 c CA -1.212 55.159 56.329 0.071 0.000 1.992 28 c CB 1.684 44.183 42.510 -0.018 0.000 2.358 28 c HN 0.477 nan 8.230 nan 0.000 0.518 29 P HA 0.256 nan 4.420 nan 0.000 0.274 29 P C -2.800 174.226 177.300 -0.458 0.000 1.256 29 P CA -1.337 61.019 63.100 -1.240 0.000 0.795 29 P CB -0.394 30.580 31.700 -1.210 0.000 1.038 30 P HA 0.010 nan 4.420 nan 0.000 0.265 30 P C 0.967 178.248 177.300 -0.031 0.000 1.187 30 P CA 1.766 64.759 63.100 -0.178 0.000 0.766 30 P CB -0.340 31.248 31.700 -0.186 0.000 0.820 31 G N 0.521 109.277 108.800 -0.073 0.000 2.157 31 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.248 31 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.248 31 G C 0.082 174.714 174.900 -0.446 0.000 0.979 31 G CA -0.316 44.661 45.100 -0.204 0.000 0.650 31 G HN 0.724 nan 8.290 nan 0.000 0.529 32 H N -0.750 118.264 119.070 -0.093 0.000 2.942 32 H HA 0.634 5.190 4.556 -0.000 0.000 0.316 32 H C -0.353 174.952 175.328 -0.038 0.000 1.323 32 H CA -0.122 55.871 56.048 -0.090 0.000 1.144 32 H CB 1.847 31.524 29.762 -0.141 0.000 1.866 32 H HN 0.582 nan 8.280 nan 0.000 0.545 33 H N -0.383 118.730 119.070 0.071 0.000 3.008 33 H HA 0.427 4.983 4.556 -0.000 0.000 0.354 33 H C -0.779 174.564 175.328 0.025 0.000 1.252 33 H CA -0.860 55.186 56.048 -0.004 0.000 1.117 33 H CB 2.114 31.846 29.762 -0.050 0.000 1.857 33 H HN 0.606 nan 8.280 nan 0.000 0.547 34 I N 0.477 121.133 120.570 0.144 0.000 2.834 34 I HA 0.405 4.575 4.170 -0.000 0.000 0.305 34 I C 0.562 176.780 176.117 0.168 0.000 1.008 34 I CA -0.698 60.646 61.300 0.074 0.000 1.273 34 I CB 1.505 39.552 38.000 0.077 0.000 1.432 34 I HN 0.655 nan 8.210 nan 0.000 0.557 35 S N 1.756 117.497 115.700 0.068 0.000 2.645 35 S HA 0.167 4.636 4.470 -0.000 0.000 0.266 35 S C 0.867 175.529 174.600 0.104 0.000 1.258 35 S CA -0.095 58.164 58.200 0.098 0.000 0.990 35 S CB 1.654 64.879 63.200 0.043 0.000 0.967 35 S HN 0.846 nan 8.310 nan 0.000 0.556 36 E N 1.548 121.808 120.200 0.100 0.000 2.065 36 E HA -0.274 4.076 4.350 -0.000 0.000 0.201 36 E C 1.509 178.143 176.600 0.056 0.000 1.016 36 E CA 2.505 58.952 56.400 0.077 0.000 0.818 36 E CB -0.639 29.099 29.700 0.064 0.000 0.749 36 E HN 0.829 nan 8.360 nan 0.000 0.453 37 D N -1.446 118.981 120.400 0.046 0.000 2.219 37 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 37 D C 1.251 177.570 176.300 0.032 0.000 0.970 37 D CA 1.159 55.179 54.000 0.034 0.000 0.851 37 D CB -0.252 40.565 40.800 0.027 0.000 0.943 37 D HN 0.449 nan 8.370 nan 0.000 0.488 38 G N 1.606 110.428 108.800 0.037 0.000 2.142 38 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.225 38 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.225 38 G C 0.776 175.690 174.900 0.024 0.000 1.015 38 G CA 0.309 45.429 45.100 0.034 0.000 0.716 38 G HN 0.488 nan 8.290 nan 0.000 0.508 39 R N -0.348 120.163 120.500 0.019 0.000 2.373 39 R HA 0.208 4.548 4.340 -0.000 0.000 0.221 39 R C -0.549 175.753 176.300 0.004 0.000 0.893 39 R CA 0.486 56.593 56.100 0.012 0.000 1.049 39 R CB 0.435 30.741 30.300 0.011 0.000 1.119 39 R HN 0.349 nan 8.270 nan 0.000 0.535 40 D N -0.494 119.905 120.400 -0.002 0.000 2.671 40 D HA 0.236 4.876 4.640 -0.000 0.000 0.232 40 D C -1.186 175.084 176.300 -0.049 0.000 1.114 40 D CA -0.400 53.587 54.000 -0.021 0.000 0.858 40 D CB 2.320 43.109 40.800 -0.018 0.000 1.544 40 D HN 0.041 nan 8.370 nan 0.000 0.471 41 c N 1.901 120.459 118.600 -0.070 0.000 2.281 41 c HA 0.511 5.081 4.570 -0.000 0.000 0.323 41 c C 0.481 174.527 174.090 -0.073 0.000 1.270 41 c CA -0.697 55.569 56.329 -0.104 0.000 1.559 41 c CB -0.803 41.602 42.510 -0.175 0.000 2.239 41 c HN 0.362 nan 8.230 nan 0.000 0.488 42 I N 2.762 123.204 120.570 -0.212 0.000 2.359 42 I HA 0.241 4.411 4.170 -0.000 0.000 0.294 42 I C 0.763 176.822 176.117 -0.096 0.000 0.987 42 I CA 0.236 61.424 61.300 -0.186 0.000 1.225 42 I CB 1.313 39.098 38.000 -0.358 0.000 1.366 42 I HN 0.603 nan 8.210 nan 0.000 0.466 43 S N 4.647 120.335 115.700 -0.019 0.000 2.568 43 S HA 0.111 4.581 4.470 -0.000 0.000 0.282 43 S C 0.058 174.606 174.600 -0.087 0.000 1.338 43 S CA -0.548 57.539 58.200 -0.187 0.000 1.045 43 S CB 0.225 63.329 63.200 -0.159 0.000 0.873 43 S HN 0.673 nan 8.310 nan 0.000 0.516 44 c N 4.246 122.777 118.600 -0.115 0.000 2.604 44 c HA 0.381 4.951 4.570 -0.000 0.000 0.396 44 c C 0.516 174.617 174.090 0.018 0.000 1.282 44 c CA -0.532 55.799 56.329 0.004 0.000 2.292 44 c CB 0.161 42.666 42.510 -0.009 0.000 2.633 44 c HN 0.866 nan 8.230 nan 0.000 0.620 45 K N 1.820 122.253 120.400 0.055 0.000 2.316 45 K HA 0.172 4.492 4.320 -0.000 0.000 0.289 45 K C -0.589 176.061 176.600 0.084 0.000 1.070 45 K CA -0.090 56.240 56.287 0.072 0.000 0.928 45 K CB -0.228 32.312 32.500 0.067 0.000 1.039 45 K HN 0.558 nan 8.250 nan 0.000 0.480 46 Y N 3.583 123.882 120.300 -0.002 0.000 2.805 46 Y HA 0.121 4.670 4.550 -0.000 0.000 0.331 46 Y C 1.527 177.431 175.900 0.006 0.000 1.241 46 Y CA 2.136 60.234 58.100 -0.002 0.000 1.546 46 Y CB 0.268 38.719 38.460 -0.014 0.000 1.248 46 Y HN 0.923 nan 8.280 nan 0.000 0.559 47 G N 3.541 112.063 108.800 -0.464 0.000 2.267 47 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.257 47 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.257 47 G C 0.953 175.796 174.900 -0.094 0.000 0.998 47 G CA 0.843 45.789 45.100 -0.257 0.000 0.620 47 G HN 0.681 nan 8.290 nan 0.000 0.529 48 Q N 0.553 120.331 119.800 -0.036 0.000 2.389 48 Q HA 0.315 4.655 4.340 -0.000 0.000 0.201 48 Q C 0.754 176.781 176.000 0.045 0.000 0.956 48 Q CA 1.402 57.211 55.803 0.011 0.000 0.871 48 Q CB 0.439 29.196 28.738 0.032 0.000 0.990 48 Q HN 0.669 nan 8.270 nan 0.000 0.554 49 D N -1.439 119.001 120.400 0.066 0.000 2.636 49 D HA 0.417 5.056 4.640 -0.000 0.000 0.275 49 D C -0.924 175.490 176.300 0.189 0.000 1.130 49 D CA -0.663 53.419 54.000 0.138 0.000 1.031 49 D CB 0.822 41.673 40.800 0.084 0.000 1.451 49 D HN 0.257 nan 8.370 nan 0.000 0.505 50 Y N -2.898 117.378 120.300 -0.040 0.000 2.788 50 Y HA 0.737 5.287 4.550 -0.000 0.000 0.335 50 Y C -1.819 174.046 175.900 -0.057 0.000 1.287 50 Y CA -1.102 56.957 58.100 -0.067 0.000 1.068 50 Y CB 1.111 39.516 38.460 -0.093 0.000 1.340 50 Y HN 0.814 nan 8.280 nan 0.000 0.449 51 S N -0.925 114.689 115.700 -0.143 0.000 2.584 51 S HA 0.364 4.834 4.470 -0.000 0.000 0.280 51 S C -0.335 174.211 174.600 -0.089 0.000 1.162 51 S CA -0.157 57.899 58.200 -0.240 0.000 0.951 51 S CB 0.879 63.970 63.200 -0.182 0.000 1.108 51 S HN 1.513 nan 8.310 nan 0.000 0.464 52 T N -1.433 113.032 114.554 -0.148 0.000 3.086 52 T HA 0.294 4.643 4.350 -0.000 0.000 0.250 52 T C 0.303 174.740 174.700 -0.439 0.000 1.074 52 T CA 0.295 62.226 62.100 -0.281 0.000 0.988 52 T CB -0.343 68.300 68.868 -0.375 0.000 0.988 52 T HN 0.774 nan 8.240 nan 0.000 0.530 53 H N -1.238 117.824 119.070 -0.014 0.000 2.894 53 H HA 0.330 4.886 4.556 -0.000 0.000 0.368 53 H C -1.050 174.270 175.328 -0.012 0.000 1.181 53 H CA -1.739 54.318 56.048 0.015 0.000 1.146 53 H CB 0.534 30.333 29.762 0.063 0.000 1.839 53 H HN 0.229 nan 8.280 nan 0.000 0.557 54 W N 2.420 123.811 121.300 0.152 0.000 2.223 54 W HA 0.103 4.763 4.660 -0.000 0.000 0.334 54 W C 0.635 177.186 176.519 0.053 0.000 1.334 54 W CA 0.711 58.099 57.345 0.070 0.000 1.246 54 W CB 0.214 29.698 29.460 0.040 0.000 1.184 54 W HN 0.681 nan 8.180 nan 0.000 0.563 55 N N 0.111 118.942 118.700 0.217 0.000 2.934 55 N HA 0.389 5.129 4.740 -0.000 0.000 0.253 55 N C -1.080 174.485 175.510 0.092 0.000 1.466 55 N CA -0.850 52.270 53.050 0.117 0.000 0.858 55 N CB 1.575 40.080 38.487 0.031 0.000 1.459 55 N HN 0.213 nan 8.380 nan 0.000 0.532 56 D N -0.604 119.820 120.400 0.041 0.000 2.650 56 D HA 0.217 4.857 4.640 -0.000 0.000 0.265 56 D C -0.488 175.809 176.300 -0.005 0.000 1.339 56 D CA -0.287 53.735 54.000 0.037 0.000 0.816 56 D CB -0.253 40.569 40.800 0.038 0.000 1.091 56 D HN 0.443 nan 8.370 nan 0.000 0.483 57 L N 0.514 121.690 121.223 -0.077 0.000 2.456 57 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 57 L C 1.386 178.175 176.870 -0.136 0.000 1.189 57 L CA -0.371 54.324 54.840 -0.241 0.000 0.846 57 L CB 1.209 42.954 42.059 -0.522 0.000 1.111 57 L HN -0.002 nan 8.230 nan 0.000 0.475 58 L N 3.907 125.066 121.223 -0.107 0.000 2.627 58 L HA 0.149 4.488 4.340 -0.000 0.000 0.232 58 L C -0.450 176.321 176.870 -0.166 0.000 1.150 58 L CA 0.088 54.965 54.840 0.061 0.000 0.917 58 L CB -0.599 41.566 42.059 0.177 0.000 1.104 58 L HN 0.510 nan 8.230 nan 0.000 0.445 59 F N -4.477 115.188 119.950 -0.476 0.000 2.725 59 F HA 0.419 4.946 4.527 0.000 0.000 0.309 59 F C -0.661 174.957 175.800 -0.303 0.000 1.132 59 F CA -1.869 55.751 58.000 -0.633 0.000 0.957 59 F CB -0.047 38.754 39.000 -0.331 0.000 1.286 59 F HN -0.395 nan 8.300 nan 0.000 0.440 60 c N 2.486 121.025 118.600 -0.101 0.000 2.534 60 c HA 0.649 5.218 4.570 -0.000 0.000 0.385 60 c C 0.493 174.567 174.090 -0.025 0.000 1.264 60 c CA -0.756 55.512 56.329 -0.100 0.000 2.342 60 c CB 0.768 43.279 42.510 0.001 0.000 2.564 60 c HN 0.742 nan 8.230 nan 0.000 0.603 61 L N 2.684 123.749 121.223 -0.264 0.000 2.416 61 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 61 L C 0.782 177.643 176.870 -0.014 0.000 1.161 61 L CA -0.014 54.715 54.840 -0.185 0.000 0.845 61 L CB 0.043 41.771 42.059 -0.551 0.000 1.119 61 L HN 0.638 nan 8.230 nan 0.000 0.464 62 R N 1.233 121.801 120.500 0.113 0.000 2.537 62 R HA 0.156 4.496 4.340 -0.000 0.000 0.280 62 R C -0.514 175.935 176.300 0.248 0.000 1.058 62 R CA -0.592 55.594 56.100 0.144 0.000 1.057 62 R CB 0.380 30.730 30.300 0.082 0.000 0.973 62 R HN 0.632 nan 8.270 nan 0.000 0.438 63 c N 2.355 121.072 118.600 0.196 0.000 2.676 63 c HA 0.061 4.631 4.570 -0.000 0.000 0.416 63 c C 1.115 175.230 174.090 0.040 0.000 1.299 63 c CA -0.259 56.128 56.329 0.096 0.000 2.048 63 c CB 0.285 42.785 42.510 -0.018 0.000 2.713 63 c HN 0.649 nan 8.230 nan 0.000 0.624 64 T N 3.046 117.593 114.554 -0.011 0.000 2.898 64 T HA 0.254 4.604 4.350 -0.000 0.000 0.301 64 T C 0.190 174.875 174.700 -0.025 0.000 1.049 64 T CA -0.010 62.085 62.100 -0.008 0.000 1.095 64 T CB 0.281 69.135 68.868 -0.024 0.000 0.976 64 T HN 0.580 nan 8.240 nan 0.000 0.539 65 R N 0.840 121.332 120.500 -0.014 0.000 2.409 65 R HA 0.361 4.701 4.340 -0.000 0.000 0.313 65 R C -0.742 175.547 176.300 -0.018 0.000 0.953 65 R CA -0.656 55.433 56.100 -0.018 0.000 0.849 65 R CB 0.929 31.222 30.300 -0.011 0.000 1.171 65 R HN 0.616 nan 8.270 nan 0.000 0.458 66 c N 3.223 121.810 118.600 -0.022 0.000 2.596 66 c HA 0.021 4.591 4.570 -0.000 0.000 0.414 66 c C 0.685 174.764 174.090 -0.017 0.000 1.396 66 c CA -0.555 55.762 56.329 -0.019 0.000 1.698 66 c CB -0.713 41.785 42.510 -0.020 0.000 2.572 66 c HN 0.687 nan 8.230 nan 0.000 0.604 67 D N 2.342 122.731 120.400 -0.018 0.000 2.283 67 D HA 0.265 4.905 4.640 -0.000 0.000 0.248 67 D C 0.027 176.314 176.300 -0.020 0.000 1.072 67 D CA -0.140 53.849 54.000 -0.018 0.000 0.929 67 D CB 0.812 41.600 40.800 -0.020 0.000 1.182 67 D HN 0.651 nan 8.370 nan 0.000 0.433 68 S N -0.464 115.225 115.700 -0.019 0.000 2.549 68 S HA 0.399 4.869 4.470 -0.000 0.000 0.286 68 S C 1.195 175.781 174.600 -0.024 0.000 1.314 68 S CA 0.135 58.323 58.200 -0.019 0.000 1.062 68 S CB 0.895 64.086 63.200 -0.016 0.000 0.865 68 S HN 0.985 nan 8.310 nan 0.000 0.498 69 G N 1.886 110.670 108.800 -0.027 0.000 2.229 69 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.189 69 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.189 69 G C -0.412 174.465 174.900 -0.038 0.000 1.000 69 G CA -0.175 44.905 45.100 -0.033 0.000 0.663 69 G HN 0.777 nan 8.290 nan 0.000 0.493 70 E N 0.051 120.232 120.200 -0.032 0.000 2.272 70 E HA 0.540 4.890 4.350 -0.000 0.000 0.269 70 E C -0.216 176.369 176.600 -0.024 0.000 0.877 70 E CA -0.817 55.564 56.400 -0.031 0.000 0.755 70 E CB 3.032 32.717 29.700 -0.026 0.000 1.192 70 E HN 0.594 nan 8.360 nan 0.000 0.422 71 V N -0.356 119.545 119.914 -0.022 0.000 2.472 71 V HA 0.352 4.472 4.120 -0.000 0.000 0.290 71 V C 0.183 176.272 176.094 -0.008 0.000 1.037 71 V CA -0.830 61.461 62.300 -0.015 0.000 0.908 71 V CB 1.494 33.309 31.823 -0.014 0.000 0.985 71 V HN 0.771 nan 8.190 nan 0.000 0.454 72 E N 2.514 122.709 120.200 -0.009 0.000 1.985 72 E HA 0.117 4.467 4.350 -0.000 0.000 0.268 72 E C 0.577 177.176 176.600 -0.002 0.000 1.219 72 E CA -0.432 55.962 56.400 -0.010 0.000 0.942 72 E CB 0.924 30.615 29.700 -0.015 0.000 1.045 72 E HN 0.779 nan 8.360 nan 0.000 0.413 73 L N 3.791 125.018 121.223 0.007 0.000 2.191 73 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 73 L C 0.133 177.009 176.870 0.010 0.000 1.103 73 L CA 1.223 56.075 54.840 0.020 0.000 0.769 73 L CB 0.009 42.094 42.059 0.042 0.000 0.908 73 L HN 0.532 nan 8.230 nan 0.000 0.438 74 S N -2.280 113.415 115.700 -0.008 0.000 2.548 74 S HA 0.518 4.988 4.470 -0.000 0.000 0.278 74 S C -2.972 171.602 174.600 -0.043 0.000 1.150 74 S CA -1.242 56.947 58.200 -0.018 0.000 0.907 74 S CB 1.658 64.846 63.200 -0.020 0.000 1.108 74 S HN -0.089 nan 8.310 nan 0.000 0.459 75 P HA 0.227 nan 4.420 nan 0.000 0.272 75 P C -0.230 176.976 177.300 -0.157 0.000 1.240 75 P CA -0.363 62.691 63.100 -0.076 0.000 0.791 75 P CB 0.640 32.326 31.700 -0.024 0.000 0.978 76 c N 2.705 121.166 118.600 -0.232 0.000 2.499 76 c HA 0.465 5.035 4.570 -0.000 0.000 0.386 76 c C 1.076 174.872 174.090 -0.490 0.000 1.293 76 c CA 0.325 56.460 56.329 -0.323 0.000 1.884 76 c CB -1.179 41.155 42.510 -0.292 0.000 2.509 76 c HN 0.778 nan 8.230 nan 0.000 0.566 77 T N 1.723 116.042 114.554 -0.393 0.000 2.919 77 T HA 0.263 4.613 4.350 -0.000 0.000 0.282 77 T C 1.039 175.609 174.700 -0.217 0.000 1.020 77 T CA 0.046 61.899 62.100 -0.411 0.000 0.994 77 T CB 1.107 69.938 68.868 -0.062 0.000 1.180 77 T HN 0.568 nan 8.240 nan 0.000 0.566 78 T N -0.061 114.462 114.554 -0.052 0.000 3.007 78 T HA -0.022 4.328 4.350 -0.000 0.000 0.270 78 T C 1.555 176.272 174.700 0.029 0.000 1.107 78 T CA 1.952 64.059 62.100 0.011 0.000 1.118 78 T CB -0.968 67.920 68.868 0.033 0.000 0.889 78 T HN 0.906 nan 8.240 nan 0.000 0.506 79 T N -2.346 112.221 114.554 0.021 0.000 3.004 79 T HA 0.384 4.734 4.350 -0.000 0.000 0.266 79 T C 0.534 175.252 174.700 0.030 0.000 0.986 79 T CA -0.582 61.534 62.100 0.027 0.000 0.902 79 T CB 0.388 69.245 68.868 -0.017 0.000 1.118 79 T HN 0.187 nan 8.240 nan 0.000 0.522 80 R N 1.075 121.541 120.500 -0.057 0.000 2.628 80 R HA 0.544 4.884 4.340 -0.000 0.000 0.288 80 R C -1.558 174.474 176.300 -0.446 0.000 0.980 80 R CA -0.636 55.358 56.100 -0.176 0.000 0.891 80 R CB 1.341 31.567 30.300 -0.123 0.000 1.188 80 R HN 0.104 nan 8.270 nan 0.000 0.450 81 N N 1.068 119.322 118.700 -0.743 0.000 2.530 81 N HA 0.027 4.766 4.740 -0.000 0.000 0.277 81 N C -0.716 174.538 175.510 -0.427 0.000 1.168 81 N CA 0.219 52.700 53.050 -0.950 0.000 0.979 81 N CB 1.567 39.364 38.487 -1.150 0.000 1.141 81 N HN 0.542 nan 8.380 nan 0.000 0.459 82 T N 1.445 115.800 114.554 -0.332 0.000 2.946 82 T HA 0.114 4.463 4.350 -0.000 0.000 0.312 82 T C -0.412 174.211 174.700 -0.129 0.000 1.066 82 T CA -0.205 61.782 62.100 -0.188 0.000 1.138 82 T CB -0.125 68.655 68.868 -0.146 0.000 1.014 82 T HN 0.166 nan 8.240 nan 0.000 0.544 83 V N 6.018 125.884 119.914 -0.081 0.000 2.357 83 V HA 0.365 4.484 4.120 -0.000 0.000 0.284 83 V C 0.344 176.430 176.094 -0.013 0.000 1.018 83 V CA -0.910 61.367 62.300 -0.039 0.000 0.841 83 V CB 0.815 32.626 31.823 -0.020 0.000 0.991 83 V HN 1.099 nan 8.190 nan 0.000 0.437 84 c N 4.414 123.013 118.600 -0.002 0.000 2.365 84 c HA 0.739 5.309 4.570 -0.000 0.000 0.349 84 c C 0.087 174.195 174.090 0.031 0.000 1.191 84 c CA -0.564 55.768 56.329 0.005 0.000 2.114 84 c CB 1.141 43.647 42.510 -0.006 0.000 2.367 84 c HN 0.921 nan 8.230 nan 0.000 0.530 85 Q N 0.425 120.236 119.800 0.019 0.000 2.389 85 Q HA 0.457 4.796 4.340 -0.000 0.000 0.277 85 Q C -1.221 174.759 176.000 -0.033 0.000 1.082 85 Q CA -0.458 55.357 55.803 0.019 0.000 0.810 85 Q CB 1.691 30.452 28.738 0.039 0.000 1.374 85 Q HN 0.878 nan 8.270 nan 0.000 0.422 86 c N 2.527 121.084 118.600 -0.073 0.000 2.657 86 c HA 0.119 4.689 4.570 -0.000 0.000 0.420 86 c C 0.607 174.640 174.090 -0.095 0.000 1.323 86 c CA -0.017 56.258 56.329 -0.090 0.000 1.894 86 c CB -0.013 42.428 42.510 -0.115 0.000 2.681 86 c HN 0.831 nan 8.230 nan 0.000 0.613 87 E N 1.629 121.787 120.200 -0.069 0.000 2.404 87 E HA 0.120 4.469 4.350 -0.000 0.000 0.261 87 E C -0.141 176.420 176.600 -0.066 0.000 1.074 87 E CA 0.141 56.506 56.400 -0.058 0.000 0.917 87 E CB 0.441 30.116 29.700 -0.042 0.000 0.965 87 E HN 0.564 nan 8.360 nan 0.000 0.433 88 E N 1.371 121.536 120.200 -0.059 0.000 2.558 88 E HA 0.269 4.618 4.350 -0.000 0.000 0.255 88 E C 0.875 177.451 176.600 -0.039 0.000 0.968 88 E CA 1.599 57.965 56.400 -0.057 0.000 0.939 88 E CB 0.111 29.785 29.700 -0.043 0.000 0.921 88 E HN 0.763 nan 8.360 nan 0.000 0.477 89 G N 2.171 110.950 108.800 -0.034 0.000 2.232 89 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.226 89 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.226 89 G C 0.432 175.349 174.900 0.029 0.000 0.996 89 G CA 0.187 45.283 45.100 -0.007 0.000 0.626 89 G HN 0.865 nan 8.290 nan 0.000 0.509 90 T N -0.957 113.608 114.554 0.018 0.000 2.930 90 T HA 0.871 5.221 4.350 -0.000 0.000 0.290 90 T C -0.342 174.414 174.700 0.093 0.000 1.052 90 T CA -0.210 61.921 62.100 0.052 0.000 1.017 90 T CB 2.682 71.529 68.868 -0.036 0.000 1.137 90 T HN 1.573 nan 8.240 nan 0.000 0.511 91 F N -1.541 118.345 119.950 -0.107 0.000 2.726 91 F HA 0.897 5.424 4.527 -0.000 0.000 0.324 91 F C -0.787 174.970 175.800 -0.071 0.000 1.140 91 F CA -1.551 56.368 58.000 -0.134 0.000 0.964 91 F CB 1.581 40.514 39.000 -0.112 0.000 1.399 91 F HN 0.932 nan 8.300 nan 0.000 0.491 92 R N 0.949 121.429 120.500 -0.033 0.000 2.739 92 R HA 0.496 4.836 4.340 -0.000 0.000 0.271 92 R C -1.781 174.613 176.300 0.157 0.000 1.010 92 R CA -0.472 55.573 56.100 -0.092 0.000 0.897 92 R CB 2.385 32.673 30.300 -0.021 0.000 1.236 92 R HN 0.993 nan 8.270 nan 0.000 0.466 93 E N 1.843 122.102 120.200 0.100 0.000 2.458 93 E HA 0.076 4.426 4.350 -0.000 0.000 0.278 93 E C -0.478 176.179 176.600 0.095 0.000 1.004 93 E CA -0.390 56.111 56.400 0.167 0.000 0.823 93 E CB 1.728 31.566 29.700 0.230 0.000 1.396 93 E HN 0.761 nan 8.360 nan 0.000 0.463 94 E N 0.178 120.433 120.200 0.091 0.000 2.086 94 E HA -0.224 4.126 4.350 -0.000 0.000 0.200 94 E C 0.615 177.240 176.600 0.042 0.000 1.012 94 E CA 1.966 58.403 56.400 0.061 0.000 0.812 94 E CB 0.090 29.823 29.700 0.054 0.000 0.743 94 E HN 0.360 nan 8.360 nan 0.000 0.453 95 D N -0.556 119.870 120.400 0.043 0.000 2.349 95 D HA -0.028 4.612 4.640 -0.000 0.000 0.224 95 D C 0.305 176.610 176.300 0.008 0.000 1.029 95 D CA 0.542 54.558 54.000 0.027 0.000 0.879 95 D CB 0.423 41.242 40.800 0.031 0.000 0.906 95 D HN 0.058 nan 8.370 nan 0.000 0.528 96 S N -0.071 115.628 115.700 -0.002 0.000 2.399 96 S HA 0.229 4.699 4.470 -0.000 0.000 0.198 96 S C -1.892 172.683 174.600 -0.041 0.000 1.294 96 S CA -0.824 57.351 58.200 -0.041 0.000 1.237 96 S CB 1.441 64.582 63.200 -0.097 0.000 1.286 96 S HN -0.081 nan 8.310 nan 0.000 0.404 97 P HA 0.121 nan 4.420 nan 0.000 0.241 97 P C 0.792 178.082 177.300 -0.015 0.000 1.191 97 P CA 0.594 63.691 63.100 -0.005 0.000 0.771 97 P CB 0.425 32.132 31.700 0.011 0.000 0.929 98 E N -1.044 119.141 120.200 -0.026 0.000 2.190 98 E HA 0.152 4.502 4.350 -0.000 0.000 0.191 98 E C 0.638 177.214 176.600 -0.041 0.000 0.978 98 E CA 0.820 57.204 56.400 -0.027 0.000 0.839 98 E CB 0.198 29.884 29.700 -0.023 0.000 0.787 98 E HN 0.041 nan 8.360 nan 0.000 0.473 99 M N -0.044 119.518 119.600 -0.063 0.000 2.371 99 M HA 0.238 4.718 4.480 -0.000 0.000 0.287 99 M C -1.103 175.120 176.300 -0.128 0.000 1.149 99 M CA -0.754 54.498 55.300 -0.080 0.000 0.929 99 M CB 1.616 34.171 32.600 -0.075 0.000 1.683 99 M HN -0.061 nan 8.290 nan 0.000 0.470 100 c N 2.699 121.223 118.600 -0.127 0.000 2.644 100 c HA 0.399 4.969 4.570 -0.000 0.000 0.417 100 c C 0.812 174.766 174.090 -0.227 0.000 1.304 100 c CA -0.364 55.854 56.329 -0.185 0.000 2.035 100 c CB -0.194 42.239 42.510 -0.128 0.000 2.673 100 c HN 0.714 nan 8.230 nan 0.000 0.602 101 R N 1.354 121.615 120.500 -0.399 0.000 2.668 101 R HA 0.405 4.745 4.340 -0.000 0.000 0.279 101 R C -0.488 175.704 176.300 -0.180 0.000 0.976 101 R CA -0.679 55.204 56.100 -0.361 0.000 0.978 101 R CB 1.096 31.032 30.300 -0.607 0.000 1.133 101 R HN 0.605 nan 8.270 nan 0.000 0.484 102 K N 1.287 121.665 120.400 -0.036 0.000 2.379 102 K HA 0.125 4.445 4.320 -0.000 0.000 0.284 102 K C -0.350 176.368 176.600 0.197 0.000 1.044 102 K CA -0.271 56.053 56.287 0.061 0.000 0.974 102 K CB 0.664 33.184 32.500 0.033 0.000 0.962 102 K HN 0.503 nan 8.250 nan 0.000 0.474 103 c N 3.248 121.982 118.600 0.223 0.000 2.653 103 c HA 0.088 4.658 4.570 -0.000 0.000 0.421 103 c C 0.975 175.118 174.090 0.087 0.000 1.334 103 c CA -0.430 56.009 56.329 0.184 0.000 1.885 103 c CB -0.521 42.030 42.510 0.068 0.000 2.645 103 c HN 0.750 nan 8.230 nan 0.000 0.601 104 R N 1.722 122.256 120.500 0.057 0.000 2.679 104 R HA 0.150 4.490 4.340 -0.000 0.000 0.268 104 R C 1.333 177.637 176.300 0.006 0.000 1.044 104 R CA 0.473 56.590 56.100 0.029 0.000 1.105 104 R CB 0.372 30.681 30.300 0.014 0.000 0.989 104 R HN 0.919 nan 8.270 nan 0.000 0.447 105 T N -1.869 112.687 114.554 0.004 0.000 3.037 105 T HA 0.203 4.553 4.350 -0.000 0.000 0.251 105 T C 0.878 175.573 174.700 -0.009 0.000 1.079 105 T CA 0.213 62.311 62.100 -0.003 0.000 1.067 105 T CB 0.572 69.439 68.868 -0.001 0.000 0.948 105 T HN 0.672 nan 8.240 nan 0.000 0.496 106 G N -0.715 108.079 108.800 -0.010 0.000 2.687 106 G HA2 0.532 4.492 3.960 -0.000 0.000 0.291 106 G HA3 0.532 4.492 3.960 -0.000 0.000 0.291 106 G C -1.283 173.607 174.900 -0.018 0.000 1.420 106 G CA -0.721 44.370 45.100 -0.015 0.000 0.796 106 G HN 0.352 nan 8.290 nan 0.000 0.485 107 c N -0.293 118.293 118.600 -0.024 0.000 2.407 107 c HA 0.768 5.338 4.570 -0.000 0.000 0.366 107 c C -1.715 172.351 174.090 -0.040 0.000 1.213 107 c CA -0.787 55.523 56.329 -0.032 0.000 2.011 107 c CB 1.086 43.573 42.510 -0.038 0.000 2.306 107 c HN 0.609 nan 8.230 nan 0.000 0.527 108 P HA 0.259 nan 4.420 nan 0.000 0.272 108 P C -0.521 176.731 177.300 -0.079 0.000 1.240 108 P CA -0.299 62.763 63.100 -0.062 0.000 0.791 108 P CB 0.369 32.024 31.700 -0.075 0.000 0.978 109 R N 0.870 121.329 120.500 -0.068 0.000 2.449 109 R HA 0.348 4.688 4.340 -0.000 0.000 0.296 109 R C 0.973 177.214 176.300 -0.098 0.000 1.047 109 R CA 0.982 57.043 56.100 -0.065 0.000 1.018 109 R CB -0.348 29.926 30.300 -0.043 0.000 0.962 109 R HN 0.895 nan 8.270 nan 0.000 0.428 110 G N 2.423 111.166 108.800 -0.094 0.000 2.144 110 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 110 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 110 G C -0.059 174.734 174.900 -0.179 0.000 0.988 110 G CA -0.369 44.662 45.100 -0.114 0.000 0.659 110 G HN 0.484 nan 8.290 nan 0.000 0.522 111 M N -0.090 119.420 119.600 -0.151 0.000 2.501 111 M HA 0.676 5.156 4.480 -0.000 0.000 0.293 111 M C -0.737 175.526 176.300 -0.062 0.000 1.192 111 M CA -0.995 54.223 55.300 -0.137 0.000 0.886 111 M CB 3.030 35.516 32.600 -0.190 0.000 1.710 111 M HN 0.347 nan 8.290 nan 0.000 0.457 112 V N 2.098 121.994 119.914 -0.031 0.000 2.735 112 V HA 0.529 4.649 4.120 -0.000 0.000 0.310 112 V C -0.930 175.158 176.094 -0.011 0.000 1.061 112 V CA -0.716 61.574 62.300 -0.017 0.000 0.913 112 V CB 2.201 34.020 31.823 -0.007 0.000 1.005 112 V HN 0.895 nan 8.190 nan 0.000 0.428 113 K N 3.794 124.186 120.400 -0.014 0.000 2.368 113 K HA 0.379 4.699 4.320 -0.000 0.000 0.282 113 K C 0.353 176.948 176.600 -0.008 0.000 1.035 113 K CA 0.470 56.749 56.287 -0.014 0.000 0.973 113 K CB 1.280 33.769 32.500 -0.017 0.000 0.957 113 K HN 0.898 nan 8.250 nan 0.000 0.474 114 V N 0.493 120.403 119.914 -0.007 0.000 3.451 114 V HA 0.445 4.565 4.120 -0.000 0.000 0.288 114 V C 0.313 176.404 176.094 -0.006 0.000 1.502 114 V CA 0.202 62.501 62.300 -0.003 0.000 1.026 114 V CB 0.514 32.339 31.823 0.004 0.000 0.840 114 V HN 0.676 nan 8.190 nan 0.000 0.437 115 G N -0.480 108.312 108.800 -0.013 0.000 2.706 115 G HA2 0.618 4.578 3.960 -0.000 0.000 0.297 115 G HA3 0.618 4.578 3.960 -0.000 0.000 0.297 115 G C -1.938 172.945 174.900 -0.030 0.000 1.403 115 G CA -0.374 44.716 45.100 -0.017 0.000 0.954 115 G HN 0.027 nan 8.290 nan 0.000 0.500 116 D N -0.744 119.640 120.400 -0.028 0.000 2.451 116 D HA 0.416 5.056 4.640 -0.000 0.000 0.259 116 D C 0.429 176.690 176.300 -0.066 0.000 1.201 116 D CA -0.216 53.760 54.000 -0.040 0.000 1.028 116 D CB 1.627 42.411 40.800 -0.027 0.000 1.095 116 D HN 0.471 nan 8.370 nan 0.000 0.539 117 c N 0.563 119.116 118.600 -0.080 0.000 2.539 117 c HA 0.718 5.288 4.570 -0.000 0.000 0.392 117 c C 0.418 174.441 174.090 -0.113 0.000 1.269 117 c CA 0.070 56.327 56.329 -0.120 0.000 2.250 117 c CB -0.652 41.804 42.510 -0.089 0.000 2.584 117 c HN 0.699 nan 8.230 nan 0.000 0.589 118 T N 1.889 116.349 114.554 -0.156 0.000 2.812 118 T HA 0.573 4.923 4.350 -0.000 0.000 0.294 118 T C -2.621 171.849 174.700 -0.383 0.000 1.159 118 T CA -1.065 60.891 62.100 -0.239 0.000 1.008 118 T CB 1.450 70.261 68.868 -0.095 0.000 1.289 118 T HN 0.309 nan 8.240 nan 0.000 0.514 119 P HA 0.182 nan 4.420 nan 0.000 0.242 119 P C 0.208 177.017 177.300 -0.819 0.000 1.197 119 P CA 0.421 62.975 63.100 -0.909 0.000 0.765 119 P CB 0.016 30.935 31.700 -1.301 0.000 0.936 120 W N -0.834 120.556 121.300 0.149 0.000 2.534 120 W HA 0.375 5.035 4.660 -0.000 0.000 0.339 120 W C 0.161 176.773 176.519 0.156 0.000 0.961 120 W CA -0.105 57.340 57.345 0.166 0.000 1.545 120 W CB -0.180 29.330 29.460 0.082 0.000 1.104 120 W HN -0.040 nan 8.180 nan 0.000 0.538 121 S N -0.243 115.490 115.700 0.055 0.000 2.552 121 S HA 0.277 4.746 4.470 -0.000 0.000 0.272 121 S C -1.348 172.735 174.600 -0.861 0.000 1.150 121 S CA -0.597 57.390 58.200 -0.356 0.000 0.849 121 S CB 2.788 65.933 63.200 -0.092 0.000 1.113 121 S HN -0.153 nan 8.310 nan 0.000 0.458 122 D N 1.065 120.735 120.400 -1.217 0.000 2.377 122 D HA 0.390 5.030 4.640 -0.000 0.000 0.245 122 D C 0.791 176.867 176.300 -0.373 0.000 1.196 122 D CA -0.652 52.810 54.000 -0.896 0.000 0.962 122 D CB 0.522 40.902 40.800 -0.701 0.000 1.127 122 D HN 0.757 nan 8.370 nan 0.000 0.471 123 I N -1.602 118.831 120.570 -0.229 0.000 3.045 123 I HA 0.122 4.292 4.170 -0.000 0.000 0.288 123 I C -0.093 175.966 176.117 -0.098 0.000 1.238 123 I CA -0.042 61.183 61.300 -0.124 0.000 1.396 123 I CB 0.354 38.308 38.000 -0.077 0.000 1.355 123 I HN 0.194 nan 8.210 nan 0.000 0.601 124 E N 4.303 124.466 120.200 -0.061 0.000 2.156 124 E HA 0.453 4.802 4.350 -0.000 0.000 0.279 124 E C -1.358 175.231 176.600 -0.019 0.000 0.965 124 E CA -0.755 55.623 56.400 -0.037 0.000 0.789 124 E CB 1.723 31.408 29.700 -0.024 0.000 1.098 124 E HN 0.585 nan 8.360 nan 0.000 0.397 125 c N 3.074 121.671 118.600 -0.006 0.000 2.369 125 c HA 0.523 5.093 4.570 -0.000 0.000 0.322 125 c C 0.437 174.553 174.090 0.043 0.000 1.258 125 c CA -0.828 55.504 56.329 0.005 0.000 1.487 125 c CB 0.346 42.850 42.510 -0.010 0.000 2.165 125 c HN 0.640 nan 8.230 nan 0.000 0.483 126 V N 0.764 120.710 119.914 0.053 0.000 3.177 126 V HA 0.614 4.734 4.120 -0.000 0.000 0.319 126 V C -0.164 176.020 176.094 0.150 0.000 1.125 126 V CA -0.579 61.791 62.300 0.117 0.000 1.029 126 V CB 0.999 32.866 31.823 0.073 0.000 1.119 126 V HN 0.870 nan 8.190 nan 0.000 0.452 127 H N 0.922 119.990 119.070 -0.004 0.000 2.505 127 H HA 0.396 4.952 4.556 -0.000 0.000 0.351 127 H C -0.296 175.031 175.328 -0.003 0.000 1.151 127 H CA -0.610 55.436 56.048 -0.003 0.000 1.339 127 H CB 1.562 31.323 29.762 -0.002 0.000 1.483 127 H HN 0.745 nan 8.280 nan 0.000 0.558 128 K N 1.205 121.652 120.400 0.078 0.000 2.098 128 K HA 0.154 4.474 4.320 -0.000 0.000 0.261 128 K C 0.236 176.871 176.600 0.058 0.000 0.987 128 K CA -0.609 55.706 56.287 0.047 0.000 0.916 128 K CB 2.131 34.639 32.500 0.013 0.000 1.039 128 K HN 0.474 nan 8.250 nan 0.000 0.455 129 E N 1.651 121.875 120.200 0.040 0.000 2.175 129 E HA 0.163 4.513 4.350 -0.000 0.000 0.193 129 E C -0.116 176.497 176.600 0.022 0.000 0.962 129 E CA 0.510 56.930 56.400 0.033 0.000 0.981 129 E CB 0.343 30.058 29.700 0.025 0.000 1.093 129 E HN 0.585 nan 8.360 nan 0.000 0.483 130 S N 0.000 115.710 115.700 0.017 0.000 2.498 130 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 130 S CA 0.000 58.206 58.200 0.011 0.000 1.107 130 S CB 0.000 63.205 63.200 0.008 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517