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_A DATA FIRST_RESID 5 DATA SEQUENCE SADNIHAVSS ERWRIHAATE IEDINTFFGT EYSSEEADTI GGLVIQELGH DATA SEQUENCE LPVRGEKVLI GGLQFTVARA DNRRLHTLXA TRVK 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.503 174.600 -0.162 0.000 1.055 5 S CA 0.000 58.059 58.200 -0.234 0.000 1.107 5 S CB 0.000 63.000 63.200 -0.333 0.000 0.593 6 A N 0.115 122.888 122.820 -0.079 0.000 2.308 6 A HA 0.386 4.708 4.320 0.002 0.000 0.217 6 A C -0.172 177.412 177.584 0.000 0.000 1.216 6 A CA 0.009 52.025 52.037 -0.035 0.000 0.864 6 A CB -0.700 18.295 19.000 -0.008 0.000 0.902 6 A HN 0.685 nan 8.150 nan 0.000 0.499 7 D N 1.427 121.833 120.400 0.010 0.000 2.417 7 D HA 0.068 4.709 4.640 0.002 0.000 0.250 7 D C 1.041 177.386 176.300 0.075 0.000 1.166 7 D CA 0.116 54.165 54.000 0.082 0.000 0.881 7 D CB 0.727 41.653 40.800 0.210 0.000 1.164 7 D HN 0.458 nan 8.370 nan 0.000 0.467 8 N N 2.284 121.031 118.700 0.078 0.000 2.331 8 N HA -0.111 4.630 4.740 0.002 0.000 0.180 8 N C 0.191 175.746 175.510 0.076 0.000 1.019 8 N CA 0.788 53.905 53.050 0.112 0.000 0.881 8 N CB 0.025 38.578 38.487 0.110 0.000 0.972 8 N HN 0.416 nan 8.380 nan 0.000 0.435 9 I N 0.654 121.213 120.570 -0.018 0.000 2.437 9 I HA 0.150 4.321 4.170 0.002 0.000 0.279 9 I C -1.043 175.085 176.117 0.018 0.000 1.028 9 I CA -0.806 60.405 61.300 -0.148 0.000 1.142 9 I CB 0.767 38.311 38.000 -0.759 0.000 1.266 9 I HN 0.049 nan 8.210 nan 0.000 0.461 10 H N 5.747 124.869 119.070 0.087 0.000 2.551 10 H HA 0.633 5.190 4.556 0.001 0.000 0.321 10 H C -0.355 175.113 175.328 0.232 0.000 1.028 10 H CA -0.573 55.560 56.048 0.142 0.000 1.215 10 H CB 1.500 31.317 29.762 0.091 0.000 1.414 10 H HN 0.654 nan 8.280 nan 0.000 0.480 11 A N 4.842 127.568 122.820 -0.157 0.000 2.396 11 A HA 0.297 4.619 4.320 0.002 0.000 0.279 11 A C 1.380 178.659 177.584 -0.508 0.000 1.165 11 A CA 0.088 52.006 52.037 -0.198 0.000 0.824 11 A CB -0.422 18.579 19.000 0.002 0.000 1.100 11 A HN 0.844 nan 8.150 nan 0.000 0.516 12 V N 1.380 121.080 119.914 -0.357 0.000 2.788 12 V HA 0.150 4.271 4.120 0.002 0.000 0.251 12 V C 0.823 176.801 176.094 -0.194 0.000 1.068 12 V CA 1.507 63.672 62.300 -0.226 0.000 1.090 12 V CB -1.393 30.379 31.823 -0.086 0.000 0.710 12 V HN 1.156 nan 8.190 nan 0.000 0.467 13 S N -0.868 114.674 115.700 -0.263 0.000 2.688 13 S HA 0.421 4.892 4.470 0.002 0.000 0.275 13 S C 0.864 175.290 174.600 -0.289 0.000 1.175 13 S CA 0.183 58.251 58.200 -0.221 0.000 0.818 13 S CB 1.051 64.142 63.200 -0.181 0.000 1.157 13 S HN 0.819 nan 8.310 nan 0.000 0.482 14 S N 0.123 115.707 115.700 -0.193 0.000 2.400 14 S HA -0.058 4.413 4.470 0.002 0.000 0.232 14 S C 0.626 175.077 174.600 -0.248 0.000 1.025 14 S CA 1.206 59.320 58.200 -0.143 0.000 0.993 14 S CB -0.551 62.614 63.200 -0.060 0.000 0.808 14 S HN 0.687 nan 8.310 nan 0.000 0.478 15 E N 0.616 120.570 120.200 -0.409 0.000 2.685 15 E HA 0.398 4.750 4.350 0.002 0.000 0.208 15 E C -0.282 175.687 176.600 -1.053 0.000 0.996 15 E CA -0.081 55.962 56.400 -0.596 0.000 1.054 15 E CB 0.649 30.232 29.700 -0.195 0.000 1.075 15 E HN 0.511 nan 8.360 nan 0.000 0.460 16 R N 0.244 119.955 120.500 -1.316 0.000 2.584 16 R HA 0.357 4.699 4.340 0.002 0.000 0.276 16 R C -1.674 174.096 176.300 -0.882 0.000 1.046 16 R CA -0.442 55.121 56.100 -0.896 0.000 0.906 16 R CB 1.485 31.550 30.300 -0.391 0.000 1.215 16 R HN -0.092 nan 8.270 nan 0.000 0.449 17 W N 3.890 125.245 121.300 0.093 0.000 2.839 17 W HA 0.443 5.103 4.660 0.000 0.000 0.334 17 W C -0.382 176.199 176.519 0.103 0.000 1.064 17 W CA -0.858 56.549 57.345 0.105 0.000 1.236 17 W CB 1.812 31.396 29.460 0.207 0.000 1.405 17 W HN 0.356 nan 8.180 nan 0.000 0.478 18 R N 3.125 123.799 120.500 0.290 0.000 2.265 18 R HA 0.608 4.950 4.340 0.002 0.000 0.319 18 R C -0.822 175.631 176.300 0.254 0.000 1.006 18 R CA -0.200 56.046 56.100 0.243 0.000 0.880 18 R CB 0.569 30.993 30.300 0.206 0.000 1.077 18 R HN 0.544 nan 8.270 nan 0.000 0.454 19 I N 3.626 124.337 120.570 0.236 0.000 2.436 19 I HA 0.179 4.350 4.170 0.002 0.000 0.289 19 I C -0.035 176.210 176.117 0.214 0.000 1.010 19 I CA -0.899 60.530 61.300 0.215 0.000 1.098 19 I CB 1.852 40.001 38.000 0.248 0.000 1.266 19 I HN 0.635 nan 8.210 nan 0.000 0.434 20 H N 5.169 124.282 119.070 0.072 0.000 2.929 20 H HA 0.114 4.671 4.556 0.002 0.000 0.317 20 H C 1.074 176.424 175.328 0.036 0.000 1.031 20 H CA -0.024 56.057 56.048 0.055 0.000 1.466 20 H CB 1.389 31.175 29.762 0.039 0.000 1.482 20 H HN 0.886 nan 8.280 nan 0.000 0.561 21 A N 4.557 127.479 122.820 0.170 0.000 2.024 21 A HA -0.176 4.146 4.320 0.002 0.000 0.220 21 A C 2.245 179.734 177.584 -0.158 0.000 1.164 21 A CA 1.475 53.502 52.037 -0.016 0.000 0.643 21 A CB -0.551 18.445 19.000 -0.007 0.000 0.806 21 A HN 0.818 nan 8.150 nan 0.000 0.451 22 A N -0.795 121.802 122.820 -0.372 0.000 2.235 22 A HA 0.247 4.568 4.320 0.002 0.000 0.208 22 A C 1.082 178.496 177.584 -0.284 0.000 1.172 22 A CA 0.697 52.501 52.037 -0.388 0.000 0.786 22 A CB -0.809 17.855 19.000 -0.559 0.000 0.804 22 A HN 0.318 nan 8.150 nan 0.000 0.479 23 T N 2.236 116.660 114.554 -0.216 0.000 2.902 23 T HA 0.144 4.495 4.350 0.002 0.000 0.301 23 T C 0.071 174.731 174.700 -0.066 0.000 1.012 23 T CA 0.244 62.286 62.100 -0.096 0.000 1.151 23 T CB 0.296 69.147 68.868 -0.027 0.000 0.946 23 T HN 0.521 nan 8.240 nan 0.000 0.542 24 E N 2.145 122.320 120.200 -0.040 0.000 2.373 24 E HA 0.108 4.460 4.350 0.002 0.000 0.267 24 E C 1.145 177.752 176.600 0.011 0.000 1.032 24 E CA -0.325 56.062 56.400 -0.023 0.000 0.889 24 E CB 0.711 30.403 29.700 -0.013 0.000 0.984 24 E HN 0.566 nan 8.360 nan 0.000 0.425 25 I N 2.320 122.896 120.570 0.010 0.000 2.248 25 I HA -0.322 3.849 4.170 0.002 0.000 0.248 25 I C 1.653 177.826 176.117 0.094 0.000 1.107 25 I CA 1.324 62.660 61.300 0.059 0.000 1.373 25 I CB -0.220 37.806 38.000 0.043 0.000 1.055 25 I HN 0.556 nan 8.210 nan 0.000 0.418 26 E N 0.734 120.969 120.200 0.059 0.000 2.153 26 E HA -0.200 4.151 4.350 0.002 0.000 0.194 26 E C 1.697 178.336 176.600 0.065 0.000 0.988 26 E CA 1.133 57.568 56.400 0.057 0.000 0.811 26 E CB -0.174 29.547 29.700 0.034 0.000 0.746 26 E HN 0.456 nan 8.360 nan 0.000 0.466 27 D N 0.149 120.586 120.400 0.062 0.000 2.183 27 D HA -0.078 4.563 4.640 0.002 0.000 0.203 27 D C 1.796 178.161 176.300 0.109 0.000 0.969 27 D CA 0.527 54.568 54.000 0.067 0.000 0.842 27 D CB 0.047 40.872 40.800 0.042 0.000 0.957 27 D HN 0.140 nan 8.370 nan 0.000 0.484 28 I N 1.685 122.347 120.570 0.154 0.000 2.226 28 I HA -0.220 3.952 4.170 0.002 0.000 0.245 28 I C 1.890 178.198 176.117 0.319 0.000 1.100 28 I CA 1.027 62.507 61.300 0.299 0.000 1.374 28 I CB -0.843 37.366 38.000 0.348 0.000 1.057 28 I HN -0.018 nan 8.210 nan 0.000 0.413 29 N N 0.587 119.402 118.700 0.190 0.000 2.142 29 N HA -0.119 4.622 4.740 0.002 0.000 0.186 29 N C 1.840 177.391 175.510 0.069 0.000 1.023 29 N CA 1.623 54.730 53.050 0.096 0.000 0.852 29 N CB -0.550 37.964 38.487 0.046 0.000 0.998 29 N HN 0.320 nan 8.380 nan 0.000 0.424 30 T N 0.604 115.198 114.554 0.066 0.000 2.746 30 T HA -0.099 4.253 4.350 0.002 0.000 0.267 30 T C 1.678 176.371 174.700 -0.012 0.000 1.039 30 T CA 0.742 62.856 62.100 0.024 0.000 1.142 30 T CB -0.400 68.487 68.868 0.030 0.000 0.866 30 T HN 0.213 nan 8.240 nan 0.000 0.444 31 F N 0.400 120.249 119.950 -0.170 0.000 2.146 31 F HA 0.046 4.574 4.527 0.002 0.000 0.298 31 F C 1.369 176.837 175.800 -0.553 0.000 1.096 31 F CA 1.225 58.982 58.000 -0.406 0.000 1.275 31 F CB -0.031 38.624 39.000 -0.575 0.000 1.008 31 F HN 0.098 nan 8.300 nan 0.000 0.480 32 F N -0.265 119.701 119.950 0.027 0.000 2.720 32 F HA 0.336 4.866 4.527 0.004 0.000 0.301 32 F C 1.808 177.529 175.800 -0.132 0.000 1.103 32 F CA 0.525 58.467 58.000 -0.097 0.000 1.291 32 F CB 0.010 38.973 39.000 -0.062 0.000 1.086 32 F HN 0.031 nan 8.300 nan 0.000 0.592 33 G N 1.294 110.110 108.800 0.026 0.000 2.153 33 G HA2 -0.306 3.655 3.960 0.002 0.000 0.252 33 G HA3 -0.306 3.655 3.960 0.002 0.000 0.252 33 G C 0.418 175.281 174.900 -0.061 0.000 0.994 33 G CA 0.471 45.556 45.100 -0.025 0.000 0.698 33 G HN 0.464 nan 8.290 nan 0.000 0.521 34 T N -2.456 112.034 114.554 -0.107 0.000 2.788 34 T HA 0.606 4.957 4.350 0.002 0.000 0.287 34 T C 0.375 174.912 174.700 -0.272 0.000 1.007 34 T CA 0.187 62.085 62.100 -0.337 0.000 1.005 34 T CB 1.824 70.205 68.868 -0.813 0.000 1.012 34 T HN 0.249 nan 8.240 nan 0.000 0.530 35 E N 0.178 120.194 120.200 -0.306 0.000 3.858 35 E HA 0.191 4.542 4.350 0.002 0.000 0.208 35 E C -0.996 175.589 176.600 -0.025 0.000 1.041 35 E CA -0.444 55.884 56.400 -0.119 0.000 1.368 35 E CB 0.217 29.881 29.700 -0.061 0.000 1.176 35 E HN 0.529 nan 8.360 nan 0.000 0.448 36 Y N 1.150 121.467 120.300 0.029 0.000 2.578 36 Y HA 0.243 4.794 4.550 0.002 0.000 0.339 36 Y C 0.872 176.774 175.900 0.004 0.000 1.231 36 Y CA -0.357 57.751 58.100 0.014 0.000 1.461 36 Y CB 0.986 39.451 38.460 0.009 0.000 1.323 36 Y HN -0.018 nan 8.280 nan 0.000 0.590 37 S N 1.204 117.008 115.700 0.172 0.000 2.548 37 S HA 0.605 5.076 4.470 0.002 0.000 0.278 37 S C -1.261 173.364 174.600 0.041 0.000 1.150 37 S CA -0.581 57.668 58.200 0.082 0.000 0.907 37 S CB 1.375 64.612 63.200 0.061 0.000 1.108 37 S HN 0.704 nan 8.310 nan 0.000 0.459 38 S N 1.945 117.653 115.700 0.013 0.000 2.549 38 S HA 0.518 4.989 4.470 0.002 0.000 0.280 38 S C 0.342 174.937 174.600 -0.008 0.000 1.109 38 S CA -0.565 57.630 58.200 -0.009 0.000 0.905 38 S CB 1.674 64.852 63.200 -0.037 0.000 1.081 38 S HN 0.739 nan 8.310 nan 0.000 0.477 39 E N 1.886 122.080 120.200 -0.010 0.000 2.216 39 E HA -0.054 4.298 4.350 0.002 0.000 0.192 39 E C 1.232 177.822 176.600 -0.016 0.000 0.988 39 E CA 0.983 57.377 56.400 -0.009 0.000 0.834 39 E CB 0.188 29.883 29.700 -0.007 0.000 0.772 39 E HN 0.894 nan 8.360 nan 0.000 0.479 40 E N -0.434 119.752 120.200 -0.023 0.000 2.572 40 E HA 0.344 4.696 4.350 0.002 0.000 0.220 40 E C 0.164 176.740 176.600 -0.039 0.000 0.945 40 E CA -0.142 56.241 56.400 -0.028 0.000 1.070 40 E CB 0.783 30.466 29.700 -0.028 0.000 1.090 40 E HN -0.006 nan 8.360 nan 0.000 0.506 41 A N 0.995 123.788 122.820 -0.046 0.000 2.365 41 A HA 0.421 4.743 4.320 0.002 0.000 0.318 41 A C -0.598 176.956 177.584 -0.051 0.000 1.091 41 A CA -0.515 51.485 52.037 -0.061 0.000 0.763 41 A CB 1.769 20.716 19.000 -0.088 0.000 1.248 41 A HN 0.067 nan 8.150 nan 0.000 0.442 42 D N 0.346 120.713 120.400 -0.055 0.000 2.479 42 D HA 0.123 4.765 4.640 0.002 0.000 0.216 42 D C 0.735 177.003 176.300 -0.054 0.000 1.110 42 D CA 1.427 55.401 54.000 -0.044 0.000 0.841 42 D CB 0.587 41.364 40.800 -0.038 0.000 1.040 42 D HN 0.674 nan 8.370 nan 0.000 0.505 43 T N -2.392 112.114 114.554 -0.080 0.000 2.930 43 T HA 0.290 4.641 4.350 0.002 0.000 0.290 43 T C 1.047 175.663 174.700 -0.140 0.000 1.052 43 T CA -0.751 61.289 62.100 -0.099 0.000 1.017 43 T CB 1.379 70.178 68.868 -0.115 0.000 1.137 43 T HN -0.162 nan 8.240 nan 0.000 0.511 44 I N 1.661 122.138 120.570 -0.155 0.000 2.315 44 I HA 0.156 4.327 4.170 0.002 0.000 0.248 44 I C 2.353 178.291 176.117 -0.300 0.000 1.117 44 I CA 1.838 62.982 61.300 -0.259 0.000 1.404 44 I CB -1.039 36.821 38.000 -0.234 0.000 1.071 44 I HN 0.937 nan 8.210 nan 0.000 0.419 45 G N -0.085 108.589 108.800 -0.210 0.000 2.440 45 G HA2 -0.229 3.733 3.960 0.002 0.000 0.218 45 G HA3 -0.229 3.733 3.960 0.002 0.000 0.218 45 G C 1.733 176.520 174.900 -0.189 0.000 1.154 45 G CA 0.659 45.646 45.100 -0.188 0.000 0.767 45 G HN 0.549 nan 8.290 nan 0.000 0.552 46 G N 0.670 109.370 108.800 -0.166 0.000 2.440 46 G HA2 -0.159 3.802 3.960 0.002 0.000 0.218 46 G HA3 -0.159 3.802 3.960 0.002 0.000 0.218 46 G C 1.750 176.549 174.900 -0.168 0.000 1.154 46 G CA 1.038 46.051 45.100 -0.145 0.000 0.767 46 G HN 0.397 nan 8.290 nan 0.000 0.552 47 L N 0.584 121.677 121.223 -0.216 0.000 2.056 47 L HA 0.034 4.375 4.340 0.002 0.000 0.207 47 L C 2.968 179.669 176.870 -0.282 0.000 1.078 47 L CA 1.190 55.876 54.840 -0.257 0.000 0.749 47 L CB -0.375 41.475 42.059 -0.349 0.000 0.901 47 L HN 0.083 nan 8.230 nan 0.000 0.433 48 V N -0.179 119.536 119.914 -0.331 0.000 2.287 48 V HA -0.332 3.789 4.120 0.002 0.000 0.248 48 V C 2.450 178.417 176.094 -0.212 0.000 1.053 48 V CA 2.275 64.403 62.300 -0.287 0.000 1.027 48 V CB -0.476 31.168 31.823 -0.299 0.000 0.646 48 V HN 0.408 nan 8.190 nan 0.000 0.447 49 I N -0.273 120.180 120.570 -0.195 0.000 2.226 49 I HA -0.308 3.863 4.170 0.002 0.000 0.245 49 I C 2.674 178.710 176.117 -0.135 0.000 1.100 49 I CA 1.882 63.077 61.300 -0.174 0.000 1.374 49 I CB -0.426 37.488 38.000 -0.143 0.000 1.057 49 I HN 0.429 nan 8.210 nan 0.000 0.413 50 Q N 1.003 120.729 119.800 -0.123 0.000 2.061 50 Q HA -0.253 4.088 4.340 0.002 0.000 0.204 50 Q C 2.004 177.957 176.000 -0.078 0.000 0.984 50 Q CA 1.670 57.419 55.803 -0.089 0.000 0.846 50 Q CB 0.024 28.707 28.738 -0.092 0.000 0.902 50 Q HN 0.453 nan 8.270 nan 0.000 0.421 51 E N 0.317 120.455 120.200 -0.103 0.000 2.152 51 E HA -0.087 4.264 4.350 0.002 0.000 0.192 51 E C 2.149 178.717 176.600 -0.053 0.000 0.983 51 E CA 0.659 57.014 56.400 -0.075 0.000 0.818 51 E CB -0.013 29.631 29.700 -0.093 0.000 0.758 51 E HN 0.450 nan 8.360 nan 0.000 0.467 52 L N -0.564 120.605 121.223 -0.089 0.000 2.240 52 L HA 0.026 4.368 4.340 0.002 0.000 0.211 52 L C 1.684 178.573 176.870 0.031 0.000 1.106 52 L CA 0.799 55.591 54.840 -0.080 0.000 0.793 52 L CB -0.143 41.756 42.059 -0.267 0.000 0.927 52 L HN 0.293 nan 8.230 nan 0.000 0.446 53 G N -0.473 108.331 108.800 0.006 0.000 2.195 53 G HA2 -0.239 3.723 3.960 0.002 0.000 0.246 53 G HA3 -0.239 3.723 3.960 0.002 0.000 0.246 53 G C 0.245 175.239 174.900 0.156 0.000 0.984 53 G CA 0.248 45.404 45.100 0.093 0.000 0.633 53 G HN 0.570 nan 8.290 nan 0.000 0.525 54 H N -2.379 116.673 119.070 -0.031 0.000 2.967 54 H HA 0.540 5.098 4.556 0.003 0.000 0.318 54 H C -1.025 174.283 175.328 -0.034 0.000 1.375 54 H CA -0.948 55.083 56.048 -0.029 0.000 1.132 54 H CB 0.801 30.551 29.762 -0.021 0.000 1.848 54 H HN 0.627 nan 8.280 nan 0.000 0.524 55 L N 3.972 125.198 121.223 0.006 0.000 2.456 55 L HA 0.285 4.627 4.340 0.002 0.000 0.277 55 L C -2.266 174.571 176.870 -0.055 0.000 1.124 55 L CA -1.009 53.793 54.840 -0.064 0.000 0.880 55 L CB 0.056 42.109 42.059 -0.010 0.000 1.192 55 L HN 0.447 nan 8.230 nan 0.000 0.463 56 P HA 0.309 nan 4.420 nan 0.000 0.278 56 P C -0.885 176.414 177.300 -0.000 0.000 1.266 56 P CA -0.477 62.555 63.100 -0.113 0.000 0.807 56 P CB 1.434 33.020 31.700 -0.190 0.000 1.094 57 V N -1.757 118.183 119.914 0.044 0.000 2.966 57 V HA 0.538 4.659 4.120 0.002 0.000 0.317 57 V C 0.650 176.765 176.094 0.036 0.000 1.070 57 V CA -1.397 60.929 62.300 0.043 0.000 1.008 57 V CB 0.832 32.688 31.823 0.054 0.000 1.070 57 V HN 0.607 nan 8.190 nan 0.000 0.457 58 R N 0.880 121.403 120.500 0.039 0.000 2.583 58 R HA 0.361 4.702 4.340 0.002 0.000 0.274 58 R C 1.223 177.546 176.300 0.038 0.000 0.998 58 R CA 1.420 57.543 56.100 0.040 0.000 1.081 58 R CB -0.173 30.151 30.300 0.040 0.000 0.940 58 R HN 1.948 nan 8.270 nan 0.000 0.413 59 G N 2.431 111.254 108.800 0.039 0.000 2.234 59 G HA2 -0.264 3.698 3.960 0.002 0.000 0.235 59 G HA3 -0.264 3.698 3.960 0.002 0.000 0.235 59 G C -0.225 174.698 174.900 0.038 0.000 0.997 59 G CA 0.192 45.314 45.100 0.037 0.000 0.623 59 G HN 0.667 nan 8.290 nan 0.000 0.514 60 E N 1.289 121.512 120.200 0.038 0.000 2.392 60 E HA 0.420 4.772 4.350 0.002 0.000 0.264 60 E C 0.434 177.057 176.600 0.038 0.000 1.024 60 E CA 0.522 56.945 56.400 0.038 0.000 0.903 60 E CB 0.565 30.283 29.700 0.030 0.000 0.963 60 E HN 0.669 nan 8.360 nan 0.000 0.432 61 K N -0.050 120.374 120.400 0.040 0.000 2.385 61 K HA 0.697 5.019 4.320 0.002 0.000 0.248 61 K C -1.357 175.273 176.600 0.050 0.000 0.955 61 K CA -0.917 55.401 56.287 0.052 0.000 0.816 61 K CB 2.234 34.761 32.500 0.044 0.000 1.250 61 K HN 0.269 nan 8.250 nan 0.000 0.434 62 V N 3.624 123.585 119.914 0.079 0.000 2.808 62 V HA 0.378 4.500 4.120 0.002 0.000 0.308 62 V C -1.539 174.626 176.094 0.118 0.000 1.099 62 V CA -0.952 61.394 62.300 0.076 0.000 0.920 62 V CB 1.841 33.684 31.823 0.035 0.000 1.014 62 V HN 0.771 nan 8.190 nan 0.000 0.425 63 L N 7.272 128.542 121.223 0.078 0.000 2.265 63 L HA 0.593 4.935 4.340 0.002 0.000 0.288 63 L C -0.669 176.262 176.870 0.102 0.000 1.058 63 L CA -0.306 54.581 54.840 0.078 0.000 0.809 63 L CB 1.225 43.311 42.059 0.044 0.000 1.179 63 L HN 0.508 nan 8.230 nan 0.000 0.429 64 I N 2.755 123.423 120.570 0.165 0.000 2.468 64 I HA 0.481 4.652 4.170 0.002 0.000 0.284 64 I C 0.820 177.120 176.117 0.304 0.000 1.038 64 I CA -0.435 60.966 61.300 0.169 0.000 1.083 64 I CB 1.586 39.597 38.000 0.019 0.000 1.223 64 I HN 0.834 nan 8.210 nan 0.000 0.443 65 G N 4.707 113.653 108.800 0.242 0.000 2.574 65 G HA2 -0.274 3.687 3.960 0.002 0.000 0.286 65 G HA3 -0.274 3.687 3.960 0.002 0.000 0.286 65 G C 0.742 175.706 174.900 0.106 0.000 1.212 65 G CA 0.243 45.459 45.100 0.192 0.000 0.979 65 G HN 1.008 nan 8.290 nan 0.000 0.557 66 G N -0.320 108.514 108.800 0.057 0.000 3.371 66 G HA2 0.527 4.488 3.960 0.002 0.000 0.248 66 G HA3 0.527 4.488 3.960 0.002 0.000 0.248 66 G C 0.284 175.161 174.900 -0.038 0.000 1.161 66 G CA 0.229 45.334 45.100 0.009 0.000 0.796 66 G HN 0.608 nan 8.290 nan 0.000 0.539 67 L N 0.098 121.287 121.223 -0.058 0.000 2.365 67 L HA 0.477 4.818 4.340 0.002 0.000 0.273 67 L C -0.340 176.346 176.870 -0.307 0.000 1.000 67 L CA -0.810 53.862 54.840 -0.280 0.000 0.819 67 L CB 2.565 44.295 42.059 -0.547 0.000 1.284 67 L HN 0.037 nan 8.230 nan 0.000 0.418 68 Q N 2.368 121.951 119.800 -0.361 0.000 2.290 68 Q HA 0.493 4.834 4.340 0.002 0.000 0.259 68 Q C -1.802 173.940 176.000 -0.431 0.000 0.941 68 Q CA -0.547 55.112 55.803 -0.239 0.000 0.912 68 Q CB 1.292 29.969 28.738 -0.101 0.000 1.244 68 Q HN 0.426 nan 8.270 nan 0.000 0.441 69 F N 1.692 121.634 119.950 -0.013 0.000 2.444 69 F HA 0.392 4.920 4.527 0.002 0.000 0.342 69 F C 0.017 175.815 175.800 -0.003 0.000 1.121 69 F CA -0.490 57.504 58.000 -0.010 0.000 0.997 69 F CB 2.292 41.264 39.000 -0.046 0.000 1.130 69 F HN 0.320 nan 8.300 nan 0.000 0.454 70 T N 2.949 117.601 114.554 0.163 0.000 2.823 70 T HA 0.415 4.767 4.350 0.002 0.000 0.279 70 T C -0.375 174.390 174.700 0.108 0.000 0.998 70 T CA -0.674 61.489 62.100 0.106 0.000 0.994 70 T CB 1.665 70.572 68.868 0.065 0.000 0.960 70 T HN 0.207 nan 8.240 nan 0.000 0.448 71 V N 3.128 123.086 119.914 0.074 0.000 2.485 71 V HA 0.285 4.407 4.120 0.002 0.000 0.287 71 V C 1.171 177.304 176.094 0.064 0.000 1.022 71 V CA 0.229 62.566 62.300 0.061 0.000 1.067 71 V CB 0.322 32.163 31.823 0.030 0.000 0.967 71 V HN 1.162 nan 8.190 nan 0.000 0.479 72 A N 5.420 128.286 122.820 0.076 0.000 1.973 72 A HA 0.280 4.602 4.320 0.002 0.000 0.210 72 A C 1.174 178.799 177.584 0.068 0.000 1.200 72 A CA 0.290 52.369 52.037 0.070 0.000 0.707 72 A CB 0.264 19.312 19.000 0.080 0.000 0.862 72 A HN 0.672 nan 8.150 nan 0.000 0.461 73 R N -0.772 119.780 120.500 0.086 0.000 2.533 73 R HA 0.611 4.953 4.340 0.002 0.000 0.288 73 R C -1.649 174.732 176.300 0.136 0.000 1.039 73 R CA 0.129 56.290 56.100 0.101 0.000 0.909 73 R CB 1.674 32.032 30.300 0.097 0.000 1.195 73 R HN 0.418 nan 8.270 nan 0.000 0.438 74 A N 3.016 125.909 122.820 0.122 0.000 2.612 74 A HA 0.579 4.900 4.320 0.002 0.000 0.293 74 A C -1.851 175.797 177.584 0.106 0.000 1.075 74 A CA -0.756 51.344 52.037 0.104 0.000 0.680 74 A CB 1.811 20.829 19.000 0.030 0.000 1.279 74 A HN 0.840 nan 8.150 nan 0.000 0.411 75 D N -0.970 119.483 120.400 0.089 0.000 2.837 75 D HA 0.314 4.955 4.640 0.002 0.000 0.294 75 D C 0.597 176.919 176.300 0.036 0.000 1.158 75 D CA -0.080 53.965 54.000 0.074 0.000 1.073 75 D CB 0.191 41.057 40.800 0.111 0.000 1.419 75 D HN 0.327 nan 8.370 nan 0.000 0.584 76 N N -0.397 118.324 118.700 0.035 0.000 2.520 76 N HA -0.099 4.643 4.740 0.002 0.000 0.185 76 N C 0.790 176.305 175.510 0.009 0.000 1.068 76 N CA 0.723 53.786 53.050 0.022 0.000 0.911 76 N CB 0.064 38.565 38.487 0.022 0.000 0.961 76 N HN 0.269 nan 8.380 nan 0.000 0.446 77 R N -0.799 119.704 120.500 0.004 0.000 2.257 77 R HA 0.362 4.703 4.340 0.002 0.000 0.195 77 R C 0.347 176.609 176.300 -0.064 0.000 0.921 77 R CA 0.221 56.312 56.100 -0.014 0.000 1.069 77 R CB 0.702 31.006 30.300 0.006 0.000 1.115 77 R HN 0.054 nan 8.270 nan 0.000 0.571 78 R N 0.129 120.557 120.500 -0.120 0.000 2.740 78 R HA 0.361 4.703 4.340 0.002 0.000 0.273 78 R C -1.664 174.421 176.300 -0.358 0.000 0.998 78 R CA -1.175 54.754 56.100 -0.285 0.000 0.900 78 R CB 2.013 32.026 30.300 -0.479 0.000 1.223 78 R HN -0.127 nan 8.270 nan 0.000 0.466 79 L N 2.640 123.678 121.223 -0.309 0.000 2.264 79 L HA 0.315 4.656 4.340 0.002 0.000 0.289 79 L C 0.297 177.017 176.870 -0.252 0.000 1.044 79 L CA 0.347 55.063 54.840 -0.207 0.000 0.807 79 L CB 0.515 42.494 42.059 -0.134 0.000 1.192 79 L HN 0.645 nan 8.230 nan 0.000 0.425 80 H N 2.474 121.566 119.070 0.037 0.000 2.460 80 H HA 0.341 4.898 4.556 0.002 0.000 0.297 80 H C -0.240 175.158 175.328 0.117 0.000 1.023 80 H CA 0.582 56.678 56.048 0.080 0.000 1.321 80 H CB 0.734 30.531 29.762 0.057 0.000 1.455 80 H HN 0.571 nan 8.280 nan 0.000 0.539 81 T N 1.464 116.137 114.554 0.198 0.000 2.933 81 T HA 0.551 4.902 4.350 0.002 0.000 0.305 81 T C -0.233 174.544 174.700 0.128 0.000 1.092 81 T CA -0.608 61.587 62.100 0.159 0.000 1.008 81 T CB 2.477 71.420 68.868 0.125 0.000 1.102 81 T HN -0.064 nan 8.240 nan 0.000 0.469 85 T N -0.580 113.989 114.554 0.025 0.000 2.864 85 T HA 0.766 5.117 4.350 0.002 0.000 0.299 85 T C -0.351 174.398 174.700 0.082 0.000 1.166 85 T CA -0.950 61.233 62.100 0.137 0.000 1.007 85 T CB 1.369 70.245 68.868 0.013 0.000 1.219 85 T HN 0.785 nan 8.240 nan 0.000 0.506 86 R N 0.608 121.219 120.500 0.185 0.000 2.582 86 R HA 0.514 4.855 4.340 0.002 0.000 0.271 86 R C 0.337 176.650 176.300 0.021 0.000 1.078 86 R CA -0.613 55.535 56.100 0.079 0.000 1.127 86 R CB 0.956 31.344 30.300 0.146 0.000 1.038 86 R HN 0.709 nan 8.270 nan 0.000 0.500 87 V N -0.308 119.605 119.914 -0.002 0.000 2.583 87 V HA 0.291 4.412 4.120 0.002 0.000 0.287 87 V C 0.231 176.332 176.094 0.012 0.000 1.051 87 V CA -0.755 61.544 62.300 -0.002 0.000 1.010 87 V CB 0.806 32.626 31.823 -0.004 0.000 0.988 87 V HN 0.729 nan 8.190 nan 0.000 0.478 88 K N 0.000 120.406 120.400 0.010 0.000 2.780 88 K HA 0.000 4.321 4.320 0.002 0.000 0.191 88 K CA 0.000 56.294 56.287 0.012 0.000 0.838 88 K CB 0.000 32.505 32.500 0.009 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543