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 2pli_1_D DATA FIRST_RESID 7 DATA SEQUENCE DNIHAVSSER WRIHAATEIE DINTFFGTEY SSEEADTIGG LVIQELGHLP DATA SEQUENCE VRGEKVLIGG LQFTVARADN RRLHTLXATR V 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.197 176.300 -0.172 0.000 2.045 7 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 7 D CB 0.000 40.814 40.800 0.023 0.000 0.688 8 N N 0.514 119.106 118.700 -0.179 0.000 2.331 8 N HA 0.085 4.824 4.740 -0.001 0.000 0.180 8 N C 0.356 175.658 175.510 -0.348 0.000 1.019 8 N CA 0.825 53.671 53.050 -0.339 0.000 0.881 8 N CB 0.612 39.051 38.487 -0.079 0.000 0.972 8 N HN 0.543 nan 8.380 nan 0.000 0.435 9 I N 0.543 120.961 120.570 -0.253 0.000 2.420 9 I HA 0.120 4.290 4.170 -0.001 0.000 0.282 9 I C -0.700 175.350 176.117 -0.112 0.000 1.019 9 I CA -0.664 60.465 61.300 -0.285 0.000 1.130 9 I CB 1.253 38.799 38.000 -0.756 0.000 1.262 9 I HN -0.030 nan 8.210 nan 0.000 0.454 10 H N 5.772 124.808 119.070 -0.057 0.000 2.511 10 H HA 0.689 5.244 4.556 -0.002 0.000 0.328 10 H C -0.411 175.007 175.328 0.151 0.000 1.044 10 H CA -0.519 55.550 56.048 0.036 0.000 1.212 10 H CB 1.453 31.212 29.762 -0.006 0.000 1.428 10 H HN 0.688 nan 8.280 nan 0.000 0.483 11 A N 4.893 127.594 122.820 -0.199 0.000 2.347 11 A HA 0.267 4.586 4.320 -0.001 0.000 0.287 11 A C 0.721 178.099 177.584 -0.342 0.000 1.199 11 A CA -0.467 51.474 52.037 -0.159 0.000 0.851 11 A CB 0.146 19.122 19.000 -0.040 0.000 1.118 11 A HN 0.717 nan 8.150 nan 0.000 0.525 12 V N 2.577 122.402 119.914 -0.148 0.000 2.407 12 V HA -0.007 4.112 4.120 -0.001 0.000 0.245 12 V C 1.360 177.385 176.094 -0.115 0.000 1.041 12 V CA 2.023 64.303 62.300 -0.033 0.000 1.040 12 V CB -0.757 31.086 31.823 0.033 0.000 0.671 12 V HN 1.036 nan 8.190 nan 0.000 0.455 13 S N -1.537 114.032 115.700 -0.219 0.000 2.776 13 S HA 0.291 4.760 4.470 -0.001 0.000 0.292 13 S C 0.915 175.333 174.600 -0.303 0.000 1.187 13 S CA 0.183 58.261 58.200 -0.203 0.000 0.834 13 S CB 1.355 64.460 63.200 -0.158 0.000 1.199 13 S HN 0.295 nan 8.310 nan 0.000 0.514 14 S N -0.003 115.570 115.700 -0.211 0.000 2.423 14 S HA -0.027 4.442 4.470 -0.001 0.000 0.231 14 S C 0.625 175.047 174.600 -0.297 0.000 1.014 14 S CA 1.023 59.122 58.200 -0.168 0.000 0.965 14 S CB -0.688 62.471 63.200 -0.069 0.000 0.785 14 S HN 0.763 nan 8.310 nan 0.000 0.495 15 E N 0.325 120.265 120.200 -0.433 0.000 2.685 15 E HA 0.342 4.691 4.350 -0.001 0.000 0.208 15 E C -0.149 175.893 176.600 -0.930 0.000 0.996 15 E CA -0.257 55.798 56.400 -0.574 0.000 1.054 15 E CB 0.556 30.149 29.700 -0.178 0.000 1.075 15 E HN 0.374 nan 8.360 nan 0.000 0.460 16 R N 1.026 120.808 120.500 -1.197 0.000 2.548 16 R HA 0.299 4.638 4.340 -0.001 0.000 0.280 16 R C -1.845 174.008 176.300 -0.745 0.000 1.061 16 R CA -0.458 55.193 56.100 -0.748 0.000 0.915 16 R CB 1.428 31.537 30.300 -0.319 0.000 1.210 16 R HN -0.018 nan 8.270 nan 0.000 0.442 17 W N 4.063 125.437 121.300 0.123 0.000 2.785 17 W HA 0.432 5.093 4.660 0.001 0.000 0.333 17 W C -0.322 176.271 176.519 0.122 0.000 1.062 17 W CA -0.915 56.511 57.345 0.134 0.000 1.233 17 W CB 1.826 31.405 29.460 0.198 0.000 1.413 17 W HN 0.380 nan 8.180 nan 0.000 0.489 18 R N 3.129 123.822 120.500 0.322 0.000 2.229 18 R HA 0.608 4.947 4.340 -0.001 0.000 0.328 18 R C -0.969 175.439 176.300 0.179 0.000 1.009 18 R CA -0.171 56.066 56.100 0.229 0.000 0.864 18 R CB 0.451 30.861 30.300 0.182 0.000 1.085 18 R HN 0.556 nan 8.270 nan 0.000 0.453 19 I N 4.052 124.727 120.570 0.176 0.000 2.466 19 I HA 0.230 4.399 4.170 -0.001 0.000 0.289 19 I C -0.179 176.040 176.117 0.169 0.000 1.026 19 I CA -0.902 60.470 61.300 0.120 0.000 1.078 19 I CB 1.964 40.086 38.000 0.203 0.000 1.249 19 I HN 0.644 nan 8.210 nan 0.000 0.429 20 H N 4.113 123.225 119.070 0.071 0.000 2.928 20 H HA 0.075 4.630 4.556 -0.001 0.000 0.338 20 H C 1.124 176.472 175.328 0.033 0.000 1.047 20 H CA -0.123 55.958 56.048 0.055 0.000 1.435 20 H CB 1.316 31.104 29.762 0.042 0.000 1.428 20 H HN 0.848 nan 8.280 nan 0.000 0.590 21 A N 3.761 126.669 122.820 0.145 0.000 1.978 21 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 21 A C 2.314 179.902 177.584 0.007 0.000 1.170 21 A CA 1.654 53.709 52.037 0.031 0.000 0.636 21 A CB -0.628 18.355 19.000 -0.029 0.000 0.810 21 A HN 0.813 nan 8.150 nan 0.000 0.448 22 A N -0.792 122.051 122.820 0.038 0.000 2.235 22 A HA 0.231 4.551 4.320 -0.001 0.000 0.208 22 A C 1.129 178.737 177.584 0.040 0.000 1.172 22 A CA 0.796 52.845 52.037 0.019 0.000 0.786 22 A CB -0.892 18.117 19.000 0.016 0.000 0.804 22 A HN 0.340 nan 8.150 nan 0.000 0.479 23 T N 2.392 116.985 114.554 0.065 0.000 2.871 23 T HA 0.091 4.440 4.350 -0.001 0.000 0.296 23 T C 0.102 174.816 174.700 0.025 0.000 0.998 23 T CA 0.225 62.354 62.100 0.047 0.000 1.162 23 T CB 0.198 69.090 68.868 0.040 0.000 0.947 23 T HN 0.507 nan 8.240 nan 0.000 0.536 24 E N 2.229 122.446 120.200 0.028 0.000 2.414 24 E HA 0.049 4.398 4.350 -0.001 0.000 0.263 24 E C 1.117 177.743 176.600 0.043 0.000 1.000 24 E CA -0.265 56.150 56.400 0.026 0.000 0.914 24 E CB 0.688 30.404 29.700 0.027 0.000 0.948 24 E HN 0.572 nan 8.360 nan 0.000 0.444 25 I N 2.317 122.912 120.570 0.041 0.000 2.208 25 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 25 I C 2.508 178.690 176.117 0.108 0.000 1.097 25 I CA 1.247 62.595 61.300 0.081 0.000 1.363 25 I CB -0.254 37.784 38.000 0.063 0.000 1.051 25 I HN 0.703 nan 8.210 nan 0.000 0.413 26 E N 1.031 121.274 120.200 0.072 0.000 2.114 26 E HA -0.310 4.039 4.350 -0.001 0.000 0.199 26 E C 1.534 178.178 176.600 0.074 0.000 1.008 26 E CA 1.996 58.434 56.400 0.064 0.000 0.810 26 E CB 0.027 29.752 29.700 0.042 0.000 0.739 26 E HN 0.458 nan 8.360 nan 0.000 0.456 27 D N 0.161 120.605 120.400 0.073 0.000 2.149 27 D HA -0.106 4.533 4.640 -0.001 0.000 0.201 27 D C 1.975 178.345 176.300 0.117 0.000 0.972 27 D CA 0.511 54.554 54.000 0.073 0.000 0.835 27 D CB -0.077 40.749 40.800 0.043 0.000 0.966 27 D HN 0.254 nan 8.370 nan 0.000 0.476 28 I N 1.483 122.153 120.570 0.166 0.000 2.179 28 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 28 I C 1.816 178.139 176.117 0.344 0.000 1.088 28 I CA 1.036 62.531 61.300 0.324 0.000 1.357 28 I CB -0.907 37.319 38.000 0.375 0.000 1.051 28 I HN 0.004 nan 8.210 nan 0.000 0.409 29 N N 0.581 119.404 118.700 0.206 0.000 2.166 29 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 29 N C 1.839 177.391 175.510 0.069 0.000 1.019 29 N CA 1.666 54.775 53.050 0.098 0.000 0.856 29 N CB -0.540 37.973 38.487 0.044 0.000 0.993 29 N HN 0.339 nan 8.380 nan 0.000 0.426 30 T N 0.571 115.167 114.554 0.069 0.000 2.777 30 T HA -0.050 4.300 4.350 -0.001 0.000 0.266 30 T C 1.667 176.357 174.700 -0.017 0.000 1.040 30 T CA 0.530 62.643 62.100 0.021 0.000 1.141 30 T CB -0.377 68.506 68.868 0.025 0.000 0.868 30 T HN 0.178 nan 8.240 nan 0.000 0.444 31 F N 0.807 120.657 119.950 -0.167 0.000 2.102 31 F HA -0.025 4.500 4.527 -0.002 0.000 0.298 31 F C 1.464 176.950 175.800 -0.524 0.000 1.105 31 F CA 1.386 59.149 58.000 -0.396 0.000 1.239 31 F CB -0.159 38.499 39.000 -0.570 0.000 0.991 31 F HN 0.102 nan 8.300 nan 0.000 0.474 32 F N 0.001 119.955 119.950 0.006 0.000 2.746 32 F HA 0.314 4.839 4.527 -0.002 0.000 0.297 32 F C 1.799 177.516 175.800 -0.139 0.000 1.113 32 F CA 0.603 58.535 58.000 -0.114 0.000 1.367 32 F CB -0.313 38.655 39.000 -0.053 0.000 1.111 32 F HN 0.059 nan 8.300 nan 0.000 0.590 33 G N 1.598 110.412 108.800 0.023 0.000 2.198 33 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.257 33 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.257 33 G C 0.237 175.102 174.900 -0.058 0.000 1.042 33 G CA 0.384 45.468 45.100 -0.027 0.000 0.791 33 G HN 0.474 nan 8.290 nan 0.000 0.502 34 T N -2.939 111.555 114.554 -0.099 0.000 2.923 34 T HA 0.750 5.099 4.350 -0.001 0.000 0.281 34 T C 0.071 174.610 174.700 -0.267 0.000 0.995 34 T CA -0.580 61.337 62.100 -0.304 0.000 0.985 34 T CB 2.336 70.782 68.868 -0.702 0.000 1.114 34 T HN -0.004 nan 8.240 nan 0.000 0.548 35 E N 0.579 120.577 120.200 -0.337 0.000 3.858 35 E HA 0.182 4.531 4.350 -0.001 0.000 0.208 35 E C -1.063 175.498 176.600 -0.066 0.000 1.041 35 E CA -0.384 55.928 56.400 -0.146 0.000 1.368 35 E CB 0.057 29.710 29.700 -0.078 0.000 1.176 35 E HN 0.587 nan 8.360 nan 0.000 0.448 36 Y N 0.989 121.308 120.300 0.030 0.000 2.497 36 Y HA 0.059 4.608 4.550 -0.002 0.000 0.334 36 Y C 1.401 177.304 175.900 0.006 0.000 1.199 36 Y CA -0.250 57.859 58.100 0.015 0.000 1.425 36 Y CB 0.522 38.989 38.460 0.012 0.000 1.291 36 Y HN -0.110 nan 8.280 nan 0.000 0.562 37 S N 0.960 116.766 115.700 0.175 0.000 2.565 37 S HA 0.225 4.694 4.470 -0.001 0.000 0.276 37 S C 0.624 175.260 174.600 0.061 0.000 1.326 37 S CA -0.252 57.999 58.200 0.085 0.000 1.045 37 S CB 0.233 63.466 63.200 0.055 0.000 0.918 37 S HN 0.723 nan 8.310 nan 0.000 0.505 38 S N 3.245 118.969 115.700 0.041 0.000 2.574 38 S HA 0.274 4.743 4.470 -0.001 0.000 0.242 38 S C 0.925 175.530 174.600 0.007 0.000 0.982 38 S CA -0.569 57.643 58.200 0.020 0.000 0.977 38 S CB 0.091 63.305 63.200 0.023 0.000 0.814 38 S HN 0.739 nan 8.310 nan 0.000 0.464 39 E N 2.360 122.565 120.200 0.008 0.000 2.077 39 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 39 E C 0.953 177.549 176.600 -0.007 0.000 0.989 39 E CA 1.292 57.693 56.400 0.002 0.000 0.800 39 E CB -0.019 29.683 29.700 0.004 0.000 0.746 39 E HN 0.789 nan 8.360 nan 0.000 0.452 40 E N -0.798 119.394 120.200 -0.014 0.000 2.538 40 E HA 0.375 4.725 4.350 -0.001 0.000 0.207 40 E C -0.199 176.380 176.600 -0.034 0.000 1.002 40 E CA -0.193 56.193 56.400 -0.023 0.000 0.952 40 E CB 1.301 30.985 29.700 -0.026 0.000 1.031 40 E HN 0.049 nan 8.360 nan 0.000 0.476 41 A N 0.283 123.083 122.820 -0.033 0.000 2.608 41 A HA 0.336 4.655 4.320 -0.001 0.000 0.292 41 A C -0.949 176.616 177.584 -0.031 0.000 1.066 41 A CA -0.683 51.328 52.037 -0.043 0.000 0.676 41 A CB 1.174 20.132 19.000 -0.070 0.000 1.277 41 A HN -0.067 nan 8.150 nan 0.000 0.413 42 D N 0.206 120.587 120.400 -0.032 0.000 2.324 42 D HA 0.145 4.784 4.640 -0.001 0.000 0.212 42 D C 1.018 177.305 176.300 -0.022 0.000 0.984 42 D CA 2.109 56.097 54.000 -0.020 0.000 0.885 42 D CB 0.498 41.287 40.800 -0.017 0.000 0.996 42 D HN 0.811 nan 8.370 nan 0.000 0.505 43 T N -2.013 112.516 114.554 -0.043 0.000 2.930 43 T HA 0.340 4.689 4.350 -0.001 0.000 0.290 43 T C 1.016 175.658 174.700 -0.096 0.000 1.052 43 T CA -0.755 61.316 62.100 -0.049 0.000 1.017 43 T CB 1.966 70.805 68.868 -0.048 0.000 1.137 43 T HN -0.229 nan 8.240 nan 0.000 0.511 44 I N 1.961 122.467 120.570 -0.108 0.000 2.286 44 I HA 0.116 4.286 4.170 -0.001 0.000 0.248 44 I C 2.366 178.320 176.117 -0.271 0.000 1.115 44 I CA 1.976 63.141 61.300 -0.226 0.000 1.392 44 I CB -1.017 36.855 38.000 -0.214 0.000 1.065 44 I HN 0.950 nan 8.210 nan 0.000 0.418 45 G N -0.198 108.498 108.800 -0.173 0.000 2.440 45 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 45 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 45 G C 1.730 176.532 174.900 -0.164 0.000 1.154 45 G CA 0.679 45.683 45.100 -0.161 0.000 0.767 45 G HN 0.555 nan 8.290 nan 0.000 0.552 46 G N 0.673 109.390 108.800 -0.138 0.000 2.418 46 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.217 46 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.217 46 G C 1.746 176.558 174.900 -0.147 0.000 1.158 46 G CA 1.034 46.061 45.100 -0.122 0.000 0.771 46 G HN 0.392 nan 8.290 nan 0.000 0.545 47 L N 0.741 121.850 121.223 -0.189 0.000 2.017 47 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 47 L C 2.987 179.699 176.870 -0.262 0.000 1.073 47 L CA 1.359 56.061 54.840 -0.231 0.000 0.745 47 L CB -0.557 41.315 42.059 -0.313 0.000 0.894 47 L HN 0.089 nan 8.230 nan 0.000 0.432 48 V N -0.120 119.606 119.914 -0.314 0.000 2.287 48 V HA -0.348 3.772 4.120 -0.001 0.000 0.248 48 V C 2.485 178.450 176.094 -0.215 0.000 1.053 48 V CA 2.354 64.483 62.300 -0.285 0.000 1.027 48 V CB -0.504 31.144 31.823 -0.293 0.000 0.646 48 V HN 0.432 nan 8.190 nan 0.000 0.447 49 I N -0.629 119.828 120.570 -0.188 0.000 2.226 49 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 49 I C 2.730 178.762 176.117 -0.142 0.000 1.100 49 I CA 1.218 62.418 61.300 -0.166 0.000 1.374 49 I CB -0.438 37.488 38.000 -0.123 0.000 1.057 49 I HN 0.318 nan 8.210 nan 0.000 0.413 50 Q N 0.554 120.280 119.800 -0.124 0.000 2.061 50 Q HA -0.209 4.131 4.340 -0.001 0.000 0.204 50 Q C 2.137 178.080 176.000 -0.096 0.000 0.984 50 Q CA 1.424 57.170 55.803 -0.095 0.000 0.846 50 Q CB -0.394 28.292 28.738 -0.088 0.000 0.902 50 Q HN 0.494 nan 8.270 nan 0.000 0.421 51 E N 0.331 120.458 120.200 -0.122 0.000 2.110 51 E HA -0.078 4.271 4.350 -0.001 0.000 0.193 51 E C 2.118 178.660 176.600 -0.096 0.000 0.988 51 E CA 0.671 57.008 56.400 -0.104 0.000 0.804 51 E CB -0.029 29.597 29.700 -0.123 0.000 0.745 51 E HN 0.342 nan 8.360 nan 0.000 0.458 52 L N -0.871 120.261 121.223 -0.152 0.000 2.446 52 L HA 0.096 4.435 4.340 -0.001 0.000 0.219 52 L C 1.585 178.377 176.870 -0.129 0.000 1.116 52 L CA 0.551 55.273 54.840 -0.195 0.000 0.844 52 L CB -0.011 41.792 42.059 -0.428 0.000 0.970 52 L HN 0.265 nan 8.230 nan 0.000 0.457 53 G N 0.385 109.128 108.800 -0.095 0.000 2.179 53 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.260 53 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.260 53 G C 0.179 175.111 174.900 0.054 0.000 0.977 53 G CA 0.638 45.734 45.100 -0.006 0.000 0.641 53 G HN 0.687 nan 8.290 nan 0.000 0.533 54 H N -2.743 116.312 119.070 -0.025 0.000 3.085 54 H HA 0.605 5.160 4.556 -0.001 0.000 0.356 54 H C -0.656 174.657 175.328 -0.025 0.000 1.178 54 H CA -1.003 55.032 56.048 -0.022 0.000 1.214 54 H CB 0.561 30.314 29.762 -0.015 0.000 1.881 54 H HN 0.658 nan 8.280 nan 0.000 0.538 55 L N 4.715 126.001 121.223 0.104 0.000 2.530 55 L HA 0.317 4.656 4.340 -0.001 0.000 0.273 55 L C -2.212 174.741 176.870 0.138 0.000 1.141 55 L CA -0.962 53.904 54.840 0.043 0.000 0.905 55 L CB 0.078 42.159 42.059 0.038 0.000 1.202 55 L HN 0.670 nan 8.230 nan 0.000 0.473 56 P HA 0.273 nan 4.420 nan 0.000 0.277 56 P C -0.944 176.410 177.300 0.089 0.000 1.271 56 P CA -0.429 62.718 63.100 0.078 0.000 0.795 56 P CB 1.338 33.011 31.700 -0.045 0.000 1.101 57 V N -2.409 117.564 119.914 0.099 0.000 2.994 57 V HA 0.576 4.695 4.120 -0.001 0.000 0.318 57 V C 0.394 176.523 176.094 0.057 0.000 1.085 57 V CA -1.521 60.820 62.300 0.069 0.000 0.998 57 V CB 1.284 33.144 31.823 0.062 0.000 1.063 57 V HN 0.528 nan 8.190 nan 0.000 0.447 58 R N 0.983 121.513 120.500 0.049 0.000 2.538 58 R HA 0.419 4.758 4.340 -0.001 0.000 0.282 58 R C 1.250 177.576 176.300 0.044 0.000 1.009 58 R CA 1.485 57.613 56.100 0.046 0.000 1.063 58 R CB -0.002 30.321 30.300 0.039 0.000 0.945 58 R HN 1.981 nan 8.270 nan 0.000 0.414 59 G N 2.564 111.392 108.800 0.046 0.000 2.195 59 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.246 59 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.246 59 G C 0.030 174.958 174.900 0.046 0.000 0.984 59 G CA 0.273 45.399 45.100 0.042 0.000 0.633 59 G HN 0.667 nan 8.290 nan 0.000 0.525 60 E N 0.991 121.223 120.200 0.053 0.000 2.354 60 E HA 0.531 4.880 4.350 -0.001 0.000 0.269 60 E C 0.135 176.768 176.600 0.055 0.000 1.036 60 E CA -0.201 56.233 56.400 0.057 0.000 0.876 60 E CB 0.339 30.081 29.700 0.070 0.000 1.009 60 E HN 0.363 nan 8.360 nan 0.000 0.416 61 K N 2.270 122.701 120.400 0.053 0.000 2.316 61 K HA 0.522 4.841 4.320 -0.001 0.000 0.251 61 K C -1.508 175.125 176.600 0.056 0.000 0.934 61 K CA -0.911 55.412 56.287 0.060 0.000 0.802 61 K CB 2.536 35.064 32.500 0.047 0.000 1.171 61 K HN 0.241 nan 8.250 nan 0.000 0.426 62 V N 3.891 123.853 119.914 0.081 0.000 2.638 62 V HA 0.375 4.495 4.120 -0.001 0.000 0.306 62 V C -1.561 174.603 176.094 0.117 0.000 1.052 62 V CA -1.039 61.302 62.300 0.069 0.000 0.885 62 V CB 1.814 33.649 31.823 0.019 0.000 0.999 62 V HN 0.620 nan 8.190 nan 0.000 0.424 63 L N 8.002 129.271 121.223 0.076 0.000 2.276 63 L HA 0.670 5.009 4.340 -0.001 0.000 0.286 63 L C -0.668 176.260 176.870 0.095 0.000 1.061 63 L CA 0.387 55.273 54.840 0.078 0.000 0.807 63 L CB 0.965 43.052 42.059 0.045 0.000 1.177 63 L HN 0.589 nan 8.230 nan 0.000 0.429 64 I N 6.126 126.788 120.570 0.153 0.000 2.497 64 I HA 0.553 4.722 4.170 -0.001 0.000 0.284 64 I C 0.900 177.194 176.117 0.294 0.000 1.060 64 I CA -0.415 60.975 61.300 0.150 0.000 1.071 64 I CB 1.166 39.150 38.000 -0.028 0.000 1.216 64 I HN 0.830 nan 8.210 nan 0.000 0.442 65 G N 4.730 113.673 108.800 0.239 0.000 2.611 65 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.301 65 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.301 65 G C 0.822 175.788 174.900 0.111 0.000 1.233 65 G CA 0.362 45.576 45.100 0.190 0.000 0.993 65 G HN 0.992 nan 8.290 nan 0.000 0.553 66 G N -0.220 108.621 108.800 0.068 0.000 3.314 66 G HA2 0.515 4.474 3.960 -0.001 0.000 0.238 66 G HA3 0.515 4.474 3.960 -0.001 0.000 0.238 66 G C 0.328 175.208 174.900 -0.033 0.000 1.184 66 G CA 0.322 45.431 45.100 0.015 0.000 0.806 66 G HN 0.609 nan 8.290 nan 0.000 0.536 67 L N -0.045 121.150 121.223 -0.046 0.000 2.362 67 L HA 0.473 4.812 4.340 -0.001 0.000 0.271 67 L C -0.340 176.373 176.870 -0.262 0.000 1.002 67 L CA -0.820 53.862 54.840 -0.263 0.000 0.818 67 L CB 2.566 44.292 42.059 -0.556 0.000 1.298 67 L HN 0.007 nan 8.230 nan 0.000 0.420 68 Q N 2.376 121.983 119.800 -0.322 0.000 2.325 68 Q HA 0.462 4.802 4.340 -0.001 0.000 0.262 68 Q C -1.744 174.034 176.000 -0.370 0.000 0.968 68 Q CA -0.575 55.107 55.803 -0.203 0.000 0.877 68 Q CB 1.192 29.879 28.738 -0.085 0.000 1.253 68 Q HN 0.425 nan 8.270 nan 0.000 0.448 69 F N 1.805 121.745 119.950 -0.016 0.000 2.415 69 F HA 0.355 4.882 4.527 -0.001 0.000 0.348 69 F C 0.218 176.020 175.800 0.003 0.000 1.119 69 F CA -0.430 57.565 58.000 -0.009 0.000 1.069 69 F CB 2.068 41.041 39.000 -0.045 0.000 1.124 69 F HN 0.303 nan 8.300 nan 0.000 0.472 70 T N 3.243 117.893 114.554 0.161 0.000 2.797 70 T HA 0.384 4.734 4.350 -0.001 0.000 0.279 70 T C -0.309 174.462 174.700 0.118 0.000 0.991 70 T CA -0.652 61.514 62.100 0.111 0.000 0.979 70 T CB 1.440 70.351 68.868 0.071 0.000 0.943 70 T HN 0.206 nan 8.240 nan 0.000 0.444 71 V N 3.351 123.319 119.914 0.090 0.000 2.479 71 V HA 0.281 4.401 4.120 -0.001 0.000 0.281 71 V C 1.188 177.327 176.094 0.074 0.000 1.031 71 V CA 0.165 62.511 62.300 0.078 0.000 1.038 71 V CB 0.337 32.194 31.823 0.056 0.000 0.981 71 V HN 1.153 nan 8.190 nan 0.000 0.478 72 A N 5.437 128.306 122.820 0.083 0.000 1.973 72 A HA 0.281 4.600 4.320 -0.001 0.000 0.210 72 A C 1.163 178.784 177.584 0.062 0.000 1.200 72 A CA 0.314 52.394 52.037 0.072 0.000 0.707 72 A CB 0.251 19.300 19.000 0.081 0.000 0.862 72 A HN 0.684 nan 8.150 nan 0.000 0.461 73 R N -0.923 119.623 120.500 0.075 0.000 2.522 73 R HA 0.598 4.938 4.340 -0.001 0.000 0.283 73 R C -1.696 174.667 176.300 0.105 0.000 1.074 73 R CA 0.133 56.276 56.100 0.073 0.000 0.925 73 R CB 1.603 31.938 30.300 0.058 0.000 1.205 73 R HN 0.416 nan 8.270 nan 0.000 0.436 74 A N 2.960 125.837 122.820 0.094 0.000 2.606 74 A HA 0.587 4.906 4.320 -0.001 0.000 0.293 74 A C -1.879 175.761 177.584 0.093 0.000 1.082 74 A CA -0.767 51.332 52.037 0.103 0.000 0.685 74 A CB 1.828 20.866 19.000 0.063 0.000 1.284 74 A HN 0.840 nan 8.150 nan 0.000 0.408 75 D N -0.732 119.728 120.400 0.100 0.000 2.636 75 D HA 0.365 5.004 4.640 -0.001 0.000 0.275 75 D C 0.153 176.482 176.300 0.049 0.000 1.130 75 D CA -0.704 53.339 54.000 0.071 0.000 1.031 75 D CB 0.419 41.270 40.800 0.085 0.000 1.451 75 D HN 0.136 nan 8.370 nan 0.000 0.505 76 N N -0.465 118.256 118.700 0.036 0.000 2.334 76 N HA -0.148 4.591 4.740 -0.001 0.000 0.187 76 N C 1.266 176.788 175.510 0.019 0.000 1.016 76 N CA 0.826 53.892 53.050 0.026 0.000 0.879 76 N CB -0.102 38.397 38.487 0.019 0.000 0.965 76 N HN 0.446 nan 8.380 nan 0.000 0.438 77 R N -0.230 120.282 120.500 0.021 0.000 2.103 77 R HA 0.213 4.552 4.340 -0.001 0.000 0.212 77 R C 0.289 176.576 176.300 -0.022 0.000 1.107 77 R CA 0.446 56.549 56.100 0.004 0.000 1.025 77 R CB 0.516 30.824 30.300 0.013 0.000 0.929 77 R HN -0.042 nan 8.270 nan 0.000 0.456 78 R N -0.202 120.279 120.500 -0.031 0.000 2.771 78 R HA 0.317 4.656 4.340 -0.001 0.000 0.274 78 R C -1.837 174.400 176.300 -0.104 0.000 0.987 78 R CA -0.818 55.207 56.100 -0.125 0.000 0.908 78 R CB 1.732 31.855 30.300 -0.295 0.000 1.213 78 R HN -0.024 nan 8.270 nan 0.000 0.468 79 L N 2.828 123.966 121.223 -0.141 0.000 2.292 79 L HA 0.319 4.658 4.340 -0.001 0.000 0.284 79 L C -0.029 176.750 176.870 -0.151 0.000 1.065 79 L CA 0.613 55.403 54.840 -0.084 0.000 0.806 79 L CB 0.786 42.801 42.059 -0.073 0.000 1.175 79 L HN 0.748 nan 8.230 nan 0.000 0.431 80 H N 2.092 121.159 119.070 -0.005 0.000 2.501 80 H HA 0.204 4.759 4.556 -0.001 0.000 0.281 80 H C -0.171 175.170 175.328 0.022 0.000 0.988 80 H CA 0.678 56.719 56.048 -0.010 0.000 1.232 80 H CB 1.135 30.883 29.762 -0.024 0.000 1.455 80 H HN 0.586 nan 8.280 nan 0.000 0.501 81 T N 0.875 115.531 114.554 0.170 0.000 2.952 81 T HA 0.545 4.894 4.350 -0.001 0.000 0.305 81 T C -0.997 173.785 174.700 0.136 0.000 1.064 81 T CA -0.546 61.651 62.100 0.161 0.000 1.008 81 T CB 1.054 70.022 68.868 0.167 0.000 1.078 81 T HN 0.010 nan 8.240 nan 0.000 0.459 85 T N -0.605 113.952 114.554 0.006 0.000 2.865 85 T HA 0.793 5.143 4.350 -0.001 0.000 0.294 85 T C -0.168 174.566 174.700 0.056 0.000 1.119 85 T CA -0.908 61.272 62.100 0.133 0.000 1.007 85 T CB 1.291 70.175 68.868 0.026 0.000 1.225 85 T HN 0.789 nan 8.240 nan 0.000 0.515 86 R N 0.614 121.207 120.500 0.156 0.000 2.582 86 R HA 0.546 4.885 4.340 -0.001 0.000 0.271 86 R C 0.874 177.185 176.300 0.018 0.000 1.078 86 R CA -0.661 55.480 56.100 0.069 0.000 1.127 86 R CB 0.782 31.160 30.300 0.130 0.000 1.038 86 R HN 0.676 nan 8.270 nan 0.000 0.500 87 V N 0.000 119.913 119.914 -0.001 0.000 0.000 87 V HA 0.000 4.119 4.120 -0.001 0.000 0.000 87 V CA 0.000 62.301 62.300 0.002 0.000 0.000 87 V CB 0.000 31.824 31.823 0.002 0.000 0.000 87 V HN 0.000 nan 8.190 nan 0.000 0.000