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 1x7v_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXSTPLTLIA TITAAPGHAE ALERELRALV APSRAEAGCL QYDLHQDRHD DATA SEQUENCE SHLFYXIEQW RDDAALERHQ NTEHFLRFSR GNEALLQNVK IDQLYRLA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.212 175.328 -0.194 0.000 0.993 0 H CA 0.000 55.802 56.048 -0.409 0.000 1.023 0 H CB 0.000 29.602 29.762 -0.266 0.000 1.292 3 T N 4.907 119.503 114.554 0.071 0.000 2.888 3 T HA 0.284 4.632 4.350 -0.002 0.000 0.301 3 T C -2.341 172.489 174.700 0.217 0.000 1.001 3 T CA -0.438 61.728 62.100 0.110 0.000 1.147 3 T CB 0.188 69.115 68.868 0.097 0.000 0.931 3 T HN 0.058 nan 8.240 nan 0.000 0.541 4 P HA 0.070 nan 4.420 nan 0.000 0.266 4 P C -0.450 177.017 177.300 0.278 0.000 1.193 4 P CA -0.592 62.628 63.100 0.200 0.000 0.770 4 P CB 0.348 32.113 31.700 0.108 0.000 0.836 5 L N 3.305 124.680 121.223 0.253 0.000 2.315 5 L HA 0.252 4.591 4.340 -0.002 0.000 0.283 5 L C -0.205 176.697 176.870 0.055 0.000 1.089 5 L CA 0.669 55.566 54.840 0.094 0.000 0.833 5 L CB -0.081 42.067 42.059 0.148 0.000 1.170 5 L HN 0.255 nan 8.230 nan 0.000 0.442 6 T N 6.773 121.287 114.554 -0.068 0.000 2.806 6 T HA 0.484 4.832 4.350 -0.002 0.000 0.290 6 T C -0.513 174.169 174.700 -0.030 0.000 0.966 6 T CA -0.187 61.889 62.100 -0.040 0.000 1.060 6 T CB 0.817 69.655 68.868 -0.050 0.000 0.927 6 T HN 0.591 nan 8.240 nan 0.000 0.485 7 L N 4.351 125.596 121.223 0.037 0.000 2.385 7 L HA 0.677 5.015 4.340 -0.002 0.000 0.273 7 L C -1.386 175.503 176.870 0.032 0.000 0.990 7 L CA -0.918 53.958 54.840 0.060 0.000 0.821 7 L CB 1.202 43.366 42.059 0.175 0.000 1.279 7 L HN 0.630 nan 8.230 nan 0.000 0.412 8 I N 4.768 125.355 120.570 0.029 0.000 2.382 8 I HA 0.505 4.673 4.170 -0.002 0.000 0.286 8 I C -0.126 176.032 176.117 0.069 0.000 1.002 8 I CA -0.457 60.866 61.300 0.038 0.000 1.135 8 I CB 1.897 39.916 38.000 0.032 0.000 1.288 8 I HN 0.657 nan 8.210 nan 0.000 0.448 9 A N 4.516 127.380 122.820 0.075 0.000 2.258 9 A HA 0.668 4.987 4.320 -0.002 0.000 0.316 9 A C -0.135 177.493 177.584 0.074 0.000 1.279 9 A CA -0.380 51.705 52.037 0.079 0.000 0.876 9 A CB 0.465 19.513 19.000 0.081 0.000 1.170 9 A HN 0.625 nan 8.150 nan 0.000 0.520 10 T N 3.569 118.151 114.554 0.047 0.000 2.743 10 T HA 0.528 4.877 4.350 -0.002 0.000 0.292 10 T C -0.321 174.349 174.700 -0.050 0.000 0.972 10 T CA 0.289 62.349 62.100 -0.067 0.000 0.967 10 T CB -0.092 68.757 68.868 -0.032 0.000 0.926 10 T HN 0.429 nan 8.240 nan 0.000 0.459 11 I N 3.001 123.536 120.570 -0.058 0.000 2.418 11 I HA 0.318 4.486 4.170 -0.002 0.000 0.287 11 I C 0.204 176.380 176.117 0.099 0.000 1.008 11 I CA -0.520 60.817 61.300 0.062 0.000 1.104 11 I CB 1.986 40.061 38.000 0.126 0.000 1.264 11 I HN 0.456 nan 8.210 nan 0.000 0.438 12 T N 5.509 120.121 114.554 0.096 0.000 2.756 12 T HA 0.619 4.968 4.350 -0.002 0.000 0.290 12 T C 0.185 174.986 174.700 0.169 0.000 0.985 12 T CA -0.576 61.596 62.100 0.119 0.000 0.955 12 T CB 1.237 70.147 68.868 0.070 0.000 0.930 12 T HN 0.643 nan 8.240 nan 0.000 0.451 13 A N 2.974 125.945 122.820 0.251 0.000 2.425 13 A HA 0.701 5.020 4.320 -0.002 0.000 0.249 13 A C 0.834 178.592 177.584 0.291 0.000 1.084 13 A CA -0.682 51.501 52.037 0.244 0.000 0.781 13 A CB -0.042 19.093 19.000 0.225 0.000 1.019 13 A HN 1.056 nan 8.150 nan 0.000 0.490 14 A N 3.589 126.546 122.820 0.228 0.000 2.498 14 A HA 0.520 4.839 4.320 -0.002 0.000 0.239 14 A C -2.295 175.525 177.584 0.393 0.000 1.068 14 A CA -1.030 51.156 52.037 0.249 0.000 0.766 14 A CB -0.652 18.453 19.000 0.175 0.000 1.003 14 A HN 0.627 nan 8.150 nan 0.000 0.497 15 P HA 0.248 nan 4.420 nan 0.000 0.265 15 P C 1.037 178.478 177.300 0.234 0.000 1.193 15 P CA 1.736 64.993 63.100 0.261 0.000 0.765 15 P CB 0.606 32.340 31.700 0.057 0.000 0.823 16 G N 2.086 111.040 108.800 0.256 0.000 2.179 16 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.260 16 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.260 16 G C 0.688 175.420 174.900 -0.280 0.000 0.977 16 G CA -0.112 44.957 45.100 -0.052 0.000 0.641 16 G HN 0.705 nan 8.290 nan 0.000 0.533 17 H N -0.628 118.482 119.070 0.067 0.000 2.674 17 H HA 0.522 5.076 4.556 -0.003 0.000 0.274 17 H C 2.260 177.559 175.328 -0.049 0.000 1.121 17 H CA 0.671 56.724 56.048 0.007 0.000 1.132 17 H CB 0.449 30.224 29.762 0.022 0.000 1.606 17 H HN 0.519 nan 8.280 nan 0.000 0.558 18 A N 0.984 123.748 122.820 -0.092 0.000 1.969 18 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 18 A C 2.100 179.690 177.584 0.009 0.000 1.169 18 A CA 1.230 53.203 52.037 -0.107 0.000 0.635 18 A CB 0.094 18.820 19.000 -0.456 0.000 0.810 18 A HN 0.215 nan 8.150 nan 0.000 0.445 19 E N 0.288 120.482 120.200 -0.008 0.000 2.047 19 E HA -0.003 4.346 4.350 -0.002 0.000 0.191 19 E C 2.261 178.860 176.600 -0.001 0.000 0.987 19 E CA 1.385 57.792 56.400 0.011 0.000 0.799 19 E CB -0.521 29.182 29.700 0.005 0.000 0.752 19 E HN 0.543 nan 8.360 nan 0.000 0.449 20 A N 0.743 123.571 122.820 0.013 0.000 1.902 20 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 20 A C 2.165 179.742 177.584 -0.012 0.000 1.181 20 A CA 1.298 53.346 52.037 0.018 0.000 0.623 20 A CB -0.672 18.367 19.000 0.065 0.000 0.818 20 A HN 0.257 nan 8.150 nan 0.000 0.443 21 L N 0.175 121.380 121.223 -0.029 0.000 2.017 21 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 21 L C 2.292 179.013 176.870 -0.248 0.000 1.073 21 L CA 2.705 57.486 54.840 -0.098 0.000 0.745 21 L CB -0.723 41.270 42.059 -0.109 0.000 0.894 21 L HN 0.617 nan 8.230 nan 0.000 0.432 22 E N -0.555 119.439 120.200 -0.343 0.000 2.085 22 E HA -0.331 4.018 4.350 -0.002 0.000 0.194 22 E C 2.425 178.926 176.600 -0.165 0.000 0.994 22 E CA 1.449 57.613 56.400 -0.392 0.000 0.801 22 E CB -0.170 29.448 29.700 -0.136 0.000 0.743 22 E HN 0.481 nan 8.360 nan 0.000 0.453 23 R N 0.326 120.780 120.500 -0.077 0.000 2.091 23 R HA -0.162 4.176 4.340 -0.002 0.000 0.238 23 R C 2.187 178.480 176.300 -0.011 0.000 1.136 23 R CA 1.793 57.875 56.100 -0.029 0.000 0.959 23 R CB -0.008 30.286 30.300 -0.009 0.000 0.856 23 R HN 0.160 nan 8.270 nan 0.000 0.437 24 E N 0.517 120.723 120.200 0.010 0.000 2.106 24 E HA -0.178 4.170 4.350 -0.002 0.000 0.192 24 E C 2.097 178.744 176.600 0.077 0.000 0.984 24 E CA 1.041 57.503 56.400 0.103 0.000 0.806 24 E CB -0.083 29.737 29.700 0.201 0.000 0.750 24 E HN 0.446 nan 8.360 nan 0.000 0.458 25 L N 0.210 121.407 121.223 -0.043 0.000 2.109 25 L HA -0.087 4.251 4.340 -0.002 0.000 0.207 25 L C 2.654 179.485 176.870 -0.065 0.000 1.086 25 L CA 0.821 55.571 54.840 -0.151 0.000 0.760 25 L CB -0.262 41.643 42.059 -0.257 0.000 0.910 25 L HN 0.006 nan 8.230 nan 0.000 0.437 26 R N 0.033 120.502 120.500 -0.051 0.000 2.105 26 R HA -0.151 4.187 4.340 -0.002 0.000 0.239 26 R C 2.399 178.702 176.300 0.004 0.000 1.135 26 R CA 1.325 57.417 56.100 -0.013 0.000 0.967 26 R CB -0.465 29.825 30.300 -0.016 0.000 0.861 26 R HN 0.345 nan 8.270 nan 0.000 0.442 27 A N 0.968 123.793 122.820 0.009 0.000 2.019 27 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 27 A C 2.083 179.674 177.584 0.011 0.000 1.164 27 A CA 1.114 53.161 52.037 0.016 0.000 0.644 27 A CB -0.423 18.601 19.000 0.039 0.000 0.805 27 A HN 0.207 nan 8.150 nan 0.000 0.449 28 L N -0.706 120.535 121.223 0.030 0.000 2.201 28 L HA -0.129 4.210 4.340 -0.002 0.000 0.212 28 L C 2.434 179.254 176.870 -0.083 0.000 1.105 28 L CA 0.609 55.472 54.840 0.039 0.000 0.775 28 L CB -0.410 41.723 42.059 0.124 0.000 0.913 28 L HN 0.255 nan 8.230 nan 0.000 0.440 29 V N 0.097 120.022 119.914 0.017 0.000 2.237 29 V HA -0.306 3.812 4.120 -0.002 0.000 0.245 29 V C 2.755 178.789 176.094 -0.101 0.000 1.046 29 V CA 1.966 64.299 62.300 0.055 0.000 1.007 29 V CB -0.961 30.931 31.823 0.115 0.000 0.638 29 V HN 0.481 nan 8.190 nan 0.000 0.445 30 A N 0.917 123.677 122.820 -0.099 0.000 1.877 30 A HA -0.115 4.203 4.320 -0.002 0.000 0.216 30 A C 0.707 178.172 177.584 -0.198 0.000 1.186 30 A CA 2.181 54.148 52.037 -0.116 0.000 0.620 30 A CB -2.006 16.945 19.000 -0.082 0.000 0.822 30 A HN 0.598 nan 8.150 nan 0.000 0.443 31 P HA -0.031 nan 4.420 nan 0.000 0.219 31 P C 1.537 178.526 177.300 -0.518 0.000 1.150 31 P CA 1.603 64.411 63.100 -0.487 0.000 0.814 31 P CB -0.150 31.071 31.700 -0.798 0.000 0.787 32 S N 0.172 115.555 115.700 -0.529 0.000 2.355 32 S HA -0.090 4.379 4.470 -0.002 0.000 0.222 32 S C 1.989 176.431 174.600 -0.262 0.000 1.031 32 S CA 0.986 58.979 58.200 -0.344 0.000 0.993 32 S CB -0.660 61.906 63.200 -1.056 0.000 0.859 32 S HN 0.163 nan 8.310 nan 0.000 0.453 33 R N 1.331 121.680 120.500 -0.252 0.000 2.117 33 R HA -0.073 4.266 4.340 -0.002 0.000 0.243 33 R C 2.325 178.572 176.300 -0.087 0.000 1.143 33 R CA 1.334 57.357 56.100 -0.129 0.000 0.968 33 R CB -0.467 29.787 30.300 -0.077 0.000 0.863 33 R HN 0.410 nan 8.270 nan 0.000 0.444 34 A N 1.172 123.945 122.820 -0.078 0.000 2.168 34 A HA -0.065 4.254 4.320 -0.002 0.000 0.215 34 A C 0.299 177.889 177.584 0.011 0.000 1.152 34 A CA 0.382 52.398 52.037 -0.036 0.000 0.716 34 A CB -0.117 18.856 19.000 -0.045 0.000 0.794 34 A HN 0.293 nan 8.150 nan 0.000 0.465 35 E N -0.473 119.755 120.200 0.046 0.000 2.360 35 E HA 0.356 4.705 4.350 -0.002 0.000 0.269 35 E C 1.152 177.810 176.600 0.097 0.000 1.022 35 E CA -0.012 56.464 56.400 0.126 0.000 0.887 35 E CB 0.873 30.735 29.700 0.270 0.000 0.990 35 E HN 0.320 nan 8.360 nan 0.000 0.426 36 A N 3.377 126.255 122.820 0.098 0.000 1.933 36 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 36 A C 1.935 179.573 177.584 0.089 0.000 1.175 36 A CA 1.595 53.676 52.037 0.072 0.000 0.628 36 A CB -0.407 18.632 19.000 0.064 0.000 0.814 36 A HN 0.722 nan 8.150 nan 0.000 0.444 37 G N -1.908 106.983 108.800 0.153 0.000 3.088 37 G HA2 0.213 4.172 3.960 -0.002 0.000 0.212 37 G HA3 0.213 4.172 3.960 -0.002 0.000 0.212 37 G C 0.360 175.374 174.900 0.191 0.000 1.173 37 G CA 0.526 45.741 45.100 0.191 0.000 0.779 37 G HN 0.493 nan 8.290 nan 0.000 0.540 38 C N 1.295 120.623 119.300 0.047 0.000 2.303 38 C HA 0.569 5.028 4.460 -0.002 0.000 0.341 38 C C 1.687 176.528 174.990 -0.248 0.000 1.244 38 C CA -0.743 58.071 59.018 -0.341 0.000 1.765 38 C CB -0.677 26.799 27.740 -0.441 0.000 2.379 38 C HN 0.379 nan 8.230 nan 0.000 0.530 39 L N 3.669 124.721 121.223 -0.284 0.000 2.463 39 L HA 0.278 4.617 4.340 -0.002 0.000 0.219 39 L C 0.921 177.690 176.870 -0.169 0.000 1.088 39 L CA 0.456 55.197 54.840 -0.165 0.000 0.849 39 L CB -0.365 41.632 42.059 -0.103 0.000 1.012 39 L HN 0.751 nan 8.230 nan 0.000 0.468 40 Q N -0.525 119.123 119.800 -0.255 0.000 2.353 40 Q HA 0.281 4.620 4.340 -0.002 0.000 0.275 40 Q C -2.044 173.846 176.000 -0.183 0.000 1.029 40 Q CA -0.608 55.090 55.803 -0.175 0.000 0.848 40 Q CB 2.470 31.124 28.738 -0.140 0.000 1.390 40 Q HN 0.049 nan 8.270 nan 0.000 0.401 41 Y N 2.657 122.827 120.300 -0.218 0.000 2.379 41 Y HA 0.330 4.881 4.550 0.001 0.000 0.342 41 Y C -1.830 174.015 175.900 -0.092 0.000 1.126 41 Y CA -0.522 57.471 58.100 -0.178 0.000 1.310 41 Y CB 1.172 39.512 38.460 -0.199 0.000 1.115 41 Y HN 0.602 nan 8.280 nan 0.000 0.505 42 D N 4.776 125.098 120.400 -0.131 0.000 2.649 42 D HA 0.333 4.972 4.640 -0.002 0.000 0.249 42 D C -1.413 174.804 176.300 -0.139 0.000 1.112 42 D CA -0.433 53.503 54.000 -0.107 0.000 0.850 42 D CB 2.872 43.643 40.800 -0.049 0.000 1.399 42 D HN 0.443 nan 8.370 nan 0.000 0.503 43 L N 2.986 124.087 121.223 -0.204 0.000 2.309 43 L HA 0.463 4.802 4.340 -0.002 0.000 0.282 43 L C -1.164 175.544 176.870 -0.269 0.000 1.036 43 L CA -0.041 54.745 54.840 -0.090 0.000 0.806 43 L CB 0.980 43.029 42.059 -0.017 0.000 1.220 43 L HN 0.365 nan 8.230 nan 0.000 0.429 44 H N 1.968 121.129 119.070 0.151 0.000 2.821 44 H HA 0.579 5.135 4.556 0.001 0.000 0.373 44 H C -1.200 174.288 175.328 0.266 0.000 1.165 44 H CA -0.653 55.497 56.048 0.171 0.000 1.154 44 H CB 1.546 31.390 29.762 0.137 0.000 1.765 44 H HN 0.635 nan 8.280 nan 0.000 0.549 45 Q N 0.965 120.929 119.800 0.273 0.000 2.309 45 Q HA 0.237 4.576 4.340 -0.002 0.000 0.264 45 Q C -0.948 175.107 176.000 0.092 0.000 1.008 45 Q CA -1.057 54.780 55.803 0.057 0.000 0.853 45 Q CB 1.725 30.427 28.738 -0.060 0.000 1.314 45 Q HN 0.714 nan 8.270 nan 0.000 0.448 46 D N 1.111 121.554 120.400 0.072 0.000 2.488 46 D HA -0.078 4.561 4.640 -0.002 0.000 0.238 46 D C 1.124 177.410 176.300 -0.023 0.000 1.138 46 D CA 0.449 54.531 54.000 0.135 0.000 0.873 46 D CB 0.823 41.706 40.800 0.138 0.000 1.183 46 D HN 0.538 nan 8.370 nan 0.000 0.458 47 R N 1.976 122.423 120.500 -0.088 0.000 2.105 47 R HA -0.197 4.142 4.340 -0.002 0.000 0.239 47 R C 0.816 176.890 176.300 -0.375 0.000 1.135 47 R CA 1.761 57.696 56.100 -0.275 0.000 0.967 47 R CB -0.019 30.023 30.300 -0.431 0.000 0.861 47 R HN 0.696 nan 8.270 nan 0.000 0.442 48 H N -2.537 116.539 119.070 0.010 0.000 3.017 48 H HA 0.189 4.741 4.556 -0.006 0.000 0.255 48 H C -0.592 174.738 175.328 0.003 0.000 0.990 48 H CA -0.116 55.936 56.048 0.006 0.000 1.205 48 H CB 0.795 30.562 29.762 0.007 0.000 1.460 48 H HN 0.035 nan 8.280 nan 0.000 0.478 49 D N 0.445 120.901 120.400 0.093 0.000 2.440 49 D HA 0.050 4.689 4.640 -0.002 0.000 0.239 49 D C 0.951 177.244 176.300 -0.013 0.000 1.084 49 D CA -0.214 53.816 54.000 0.050 0.000 0.843 49 D CB 1.240 42.066 40.800 0.043 0.000 1.097 49 D HN 0.190 nan 8.370 nan 0.000 0.531 50 S N 2.810 118.537 115.700 0.044 0.000 2.474 50 S HA -0.144 4.324 4.470 -0.002 0.000 0.235 50 S C 1.275 175.800 174.600 -0.125 0.000 0.997 50 S CA 0.741 58.928 58.200 -0.021 0.000 0.949 50 S CB -0.366 62.887 63.200 0.088 0.000 0.766 50 S HN 0.624 nan 8.310 nan 0.000 0.517 51 H N -0.062 118.928 119.070 -0.133 0.000 2.539 51 H HA 0.400 4.954 4.556 -0.003 0.000 0.269 51 H C -0.060 175.195 175.328 -0.121 0.000 0.980 51 H CA -0.020 56.009 56.048 -0.032 0.000 1.152 51 H CB 0.277 30.062 29.762 0.038 0.000 1.407 51 H HN 0.336 nan 8.280 nan 0.000 0.564 52 L N 1.382 122.423 121.223 -0.304 0.000 2.313 52 L HA 0.309 4.647 4.340 -0.002 0.000 0.283 52 L C -1.143 175.288 176.870 -0.730 0.000 1.013 52 L CA -0.516 54.116 54.840 -0.347 0.000 0.816 52 L CB 1.073 42.988 42.059 -0.241 0.000 1.236 52 L HN -0.060 nan 8.230 nan 0.000 0.419 53 F N 2.149 121.949 119.950 -0.250 0.000 2.577 53 F HA 0.612 5.140 4.527 0.001 0.000 0.318 53 F C -0.499 175.068 175.800 -0.389 0.000 1.065 53 F CA -0.606 57.290 58.000 -0.173 0.000 0.929 53 F CB 1.660 40.634 39.000 -0.044 0.000 1.237 53 F HN 0.188 nan 8.300 nan 0.000 0.468 57 E N 5.697 125.799 120.200 -0.163 0.000 2.288 57 E HA 0.658 5.007 4.350 -0.002 0.000 0.268 57 E C -1.404 175.035 176.600 -0.269 0.000 0.885 57 E CA -1.011 55.225 56.400 -0.272 0.000 0.767 57 E CB 2.874 32.476 29.700 -0.163 0.000 1.220 57 E HN 0.408 nan 8.360 nan 0.000 0.427 58 Q N 1.322 120.848 119.800 -0.457 0.000 2.356 58 Q HA 0.431 4.769 4.340 -0.002 0.000 0.270 58 Q C -1.490 174.142 176.000 -0.613 0.000 1.058 58 Q CA -0.670 54.926 55.803 -0.344 0.000 0.802 58 Q CB 2.099 30.732 28.738 -0.176 0.000 1.303 58 Q HN 0.455 nan 8.270 nan 0.000 0.444 59 W N 1.222 122.533 121.300 0.018 0.000 2.785 59 W HA 0.437 5.095 4.660 -0.003 0.000 0.333 59 W C 1.020 177.565 176.519 0.043 0.000 1.062 59 W CA -0.643 56.716 57.345 0.022 0.000 1.233 59 W CB 1.347 30.812 29.460 0.009 0.000 1.413 59 W HN 0.561 nan 8.180 nan 0.000 0.489 60 R N 0.744 121.410 120.500 0.275 0.000 2.103 60 R HA -0.168 4.171 4.340 -0.002 0.000 0.242 60 R C -0.269 176.144 176.300 0.188 0.000 1.142 60 R CA 1.849 58.058 56.100 0.182 0.000 0.960 60 R CB -0.207 30.179 30.300 0.145 0.000 0.858 60 R HN 0.658 nan 8.270 nan 0.000 0.439 61 D N -3.393 117.130 120.400 0.206 0.000 2.692 61 D HA 0.054 4.693 4.640 -0.002 0.000 0.290 61 D C -0.346 176.021 176.300 0.111 0.000 1.281 61 D CA -0.691 53.401 54.000 0.153 0.000 0.804 61 D CB -0.090 40.767 40.800 0.094 0.000 1.331 61 D HN -0.363 nan 8.370 nan 0.000 0.432 62 D N -0.085 120.352 120.400 0.061 0.000 2.158 62 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 62 D C 1.978 178.240 176.300 -0.063 0.000 0.995 62 D CA 2.408 56.400 54.000 -0.013 0.000 0.846 62 D CB -0.493 40.299 40.800 -0.012 0.000 0.941 62 D HN 0.530 nan 8.370 nan 0.000 0.456 63 A N 0.814 123.617 122.820 -0.029 0.000 1.933 63 A HA -0.057 4.262 4.320 -0.002 0.000 0.218 63 A C 2.308 179.857 177.584 -0.057 0.000 1.175 63 A CA 2.191 54.202 52.037 -0.043 0.000 0.628 63 A CB -0.640 18.351 19.000 -0.015 0.000 0.814 63 A HN 0.249 nan 8.150 nan 0.000 0.444 64 A N -0.570 122.246 122.820 -0.007 0.000 1.898 64 A HA 0.015 4.334 4.320 -0.002 0.000 0.216 64 A C 2.100 179.533 177.584 -0.251 0.000 1.181 64 A CA 1.645 53.703 52.037 0.036 0.000 0.620 64 A CB -0.559 18.594 19.000 0.255 0.000 0.819 64 A HN 0.674 nan 8.150 nan 0.000 0.442 65 L N 0.272 121.210 121.223 -0.476 0.000 2.046 65 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 65 L C 2.099 178.617 176.870 -0.587 0.000 1.077 65 L CA 2.396 56.638 54.840 -0.998 0.000 0.747 65 L CB -0.786 40.792 42.059 -0.801 0.000 0.896 65 L HN 0.526 nan 8.230 nan 0.000 0.432 66 E N -0.746 119.245 120.200 -0.349 0.000 2.077 66 E HA -0.226 4.122 4.350 -0.002 0.000 0.193 66 E C 2.271 178.718 176.600 -0.255 0.000 0.989 66 E CA 1.275 57.514 56.400 -0.267 0.000 0.800 66 E CB -0.130 29.469 29.700 -0.169 0.000 0.746 66 E HN 0.491 nan 8.360 nan 0.000 0.452 67 R N -0.163 120.220 120.500 -0.195 0.000 2.081 67 R HA -0.158 4.181 4.340 -0.002 0.000 0.235 67 R C 2.377 178.583 176.300 -0.157 0.000 1.131 67 R CA 1.467 57.488 56.100 -0.131 0.000 0.960 67 R CB -0.500 29.773 30.300 -0.046 0.000 0.856 67 R HN 0.283 nan 8.270 nan 0.000 0.436 68 H N 1.422 120.296 119.070 -0.327 0.000 2.353 68 H HA -0.146 4.408 4.556 -0.002 0.000 0.298 68 H C 1.644 176.697 175.328 -0.458 0.000 1.103 68 H CA 1.944 57.793 56.048 -0.332 0.000 1.293 68 H CB -0.011 29.384 29.762 -0.613 0.000 1.372 68 H HN 0.207 nan 8.280 nan 0.000 0.501 69 Q N -0.602 118.754 119.800 -0.740 0.000 2.436 69 Q HA -0.021 4.318 4.340 -0.002 0.000 0.209 69 Q C 0.962 176.690 176.000 -0.453 0.000 0.965 69 Q CA 0.980 56.148 55.803 -1.058 0.000 0.910 69 Q CB 0.191 28.352 28.738 -0.962 0.000 0.980 69 Q HN 0.664 nan 8.270 nan 0.000 0.491 70 N N 0.133 118.651 118.700 -0.303 0.000 2.270 70 N HA -0.012 4.726 4.740 -0.002 0.000 0.198 70 N C -0.246 175.180 175.510 -0.141 0.000 1.117 70 N CA 0.024 52.978 53.050 -0.160 0.000 0.845 70 N CB 0.677 39.091 38.487 -0.122 0.000 0.980 70 N HN 0.148 nan 8.380 nan 0.000 0.486 71 T N -2.175 112.240 114.554 -0.232 0.000 2.899 71 T HA 0.116 4.464 4.350 -0.002 0.000 0.284 71 T C 1.176 175.745 174.700 -0.219 0.000 1.004 71 T CA -0.643 61.294 62.100 -0.270 0.000 1.043 71 T CB 1.925 70.436 68.868 -0.596 0.000 1.013 71 T HN -0.080 nan 8.240 nan 0.000 0.518 72 E N 0.829 120.962 120.200 -0.112 0.000 2.110 72 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 72 E C 1.857 178.451 176.600 -0.010 0.000 0.988 72 E CA 1.762 58.148 56.400 -0.023 0.000 0.804 72 E CB -0.388 29.340 29.700 0.047 0.000 0.745 72 E HN 0.917 nan 8.360 nan 0.000 0.458 73 H N -1.172 117.922 119.070 0.040 0.000 2.389 73 H HA -0.117 4.438 4.556 -0.002 0.000 0.299 73 H C 2.154 177.516 175.328 0.057 0.000 1.081 73 H CA 1.171 57.244 56.048 0.043 0.000 1.345 73 H CB -1.218 28.565 29.762 0.035 0.000 1.393 73 H HN 0.195 nan 8.280 nan 0.000 0.520 74 F N 2.000 121.738 119.950 -0.355 0.000 2.163 74 F HA 0.007 4.532 4.527 -0.003 0.000 0.297 74 F C 2.427 178.199 175.800 -0.046 0.000 1.094 74 F CA 0.667 58.533 58.000 -0.224 0.000 1.290 74 F CB -0.262 38.424 39.000 -0.522 0.000 1.017 74 F HN -0.014 nan 8.300 nan 0.000 0.483 75 L N 0.064 121.306 121.223 0.032 0.000 2.056 75 L HA -0.190 4.149 4.340 -0.002 0.000 0.207 75 L C 2.662 179.501 176.870 -0.053 0.000 1.078 75 L CA 1.537 56.379 54.840 0.004 0.000 0.749 75 L CB -0.805 41.271 42.059 0.027 0.000 0.901 75 L HN 0.124 nan 8.230 nan 0.000 0.433 76 R N 0.180 120.669 120.500 -0.019 0.000 2.096 76 R HA -0.265 4.073 4.340 -0.002 0.000 0.240 76 R C 2.397 178.683 176.300 -0.025 0.000 1.139 76 R CA 2.022 58.118 56.100 -0.007 0.000 0.952 76 R CB -0.472 29.854 30.300 0.043 0.000 0.854 76 R HN 0.219 nan 8.270 nan 0.000 0.436 77 F N 1.177 121.018 119.950 -0.181 0.000 2.134 77 F HA -0.118 4.408 4.527 -0.002 0.000 0.299 77 F C 2.171 177.821 175.800 -0.251 0.000 1.097 77 F CA 1.859 59.729 58.000 -0.217 0.000 1.264 77 F CB -0.322 38.512 39.000 -0.276 0.000 1.001 77 F HN -0.013 nan 8.300 nan 0.000 0.479 78 S N 0.128 115.617 115.700 -0.352 0.000 2.419 78 S HA -0.075 4.394 4.470 -0.002 0.000 0.233 78 S C 0.855 175.291 174.600 -0.273 0.000 1.016 78 S CA 0.398 58.387 58.200 -0.351 0.000 0.974 78 S CB -0.441 62.627 63.200 -0.221 0.000 0.786 78 S HN 0.228 nan 8.310 nan 0.000 0.492 79 R N 0.823 121.198 120.500 -0.208 0.000 2.370 79 R HA 0.318 4.657 4.340 -0.002 0.000 0.309 79 R C 1.311 177.494 176.300 -0.195 0.000 1.059 79 R CA 0.559 56.566 56.100 -0.156 0.000 0.981 79 R CB 0.063 30.303 30.300 -0.100 0.000 0.972 79 R HN 0.361 nan 8.270 nan 0.000 0.437 80 G N 2.846 111.544 108.800 -0.171 0.000 2.175 80 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.265 80 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.265 80 G C 0.464 175.245 174.900 -0.198 0.000 0.979 80 G CA 0.303 45.311 45.100 -0.154 0.000 0.663 80 G HN 0.657 nan 8.290 nan 0.000 0.533 81 N N 0.036 118.559 118.700 -0.295 0.000 2.236 81 N HA 0.100 4.839 4.740 -0.002 0.000 0.196 81 N C 1.585 176.912 175.510 -0.304 0.000 1.114 81 N CA 0.721 53.565 53.050 -0.344 0.000 0.859 81 N CB 0.141 38.288 38.487 -0.566 0.000 0.982 81 N HN 0.743 nan 8.380 nan 0.000 0.493 82 E N 1.314 121.367 120.200 -0.246 0.000 2.118 82 E HA -0.135 4.213 4.350 -0.002 0.000 0.195 82 E C 1.519 178.018 176.600 -0.167 0.000 0.992 82 E CA 1.076 57.368 56.400 -0.181 0.000 0.804 82 E CB 0.134 29.753 29.700 -0.134 0.000 0.741 82 E HN 0.295 nan 8.360 nan 0.000 0.458 83 A N 0.408 123.114 122.820 -0.191 0.000 2.119 83 A HA -0.008 4.311 4.320 -0.002 0.000 0.217 83 A C 1.979 179.331 177.584 -0.387 0.000 1.153 83 A CA 0.423 52.326 52.037 -0.225 0.000 0.692 83 A CB -0.244 18.637 19.000 -0.198 0.000 0.799 83 A HN 0.281 nan 8.150 nan 0.000 0.458 84 L N -0.758 120.246 121.223 -0.366 0.000 2.418 84 L HA 0.141 4.479 4.340 -0.002 0.000 0.218 84 L C 0.184 176.972 176.870 -0.136 0.000 1.125 84 L CA 0.123 54.748 54.840 -0.358 0.000 0.835 84 L CB -0.328 41.615 42.059 -0.193 0.000 0.953 84 L HN 0.258 nan 8.230 nan 0.000 0.454 85 L N -0.154 121.005 121.223 -0.106 0.000 2.334 85 L HA 0.198 4.537 4.340 -0.002 0.000 0.275 85 L C 0.961 177.831 176.870 0.000 0.000 1.036 85 L CA -0.164 54.666 54.840 -0.018 0.000 0.807 85 L CB 1.661 43.706 42.059 -0.024 0.000 1.231 85 L HN 0.061 nan 8.230 nan 0.000 0.438 86 Q N 0.959 120.785 119.800 0.042 0.000 2.391 86 Q HA 0.214 4.552 4.340 -0.002 0.000 0.243 86 Q C -0.036 175.984 176.000 0.033 0.000 0.874 86 Q CA -0.051 55.773 55.803 0.036 0.000 0.950 86 Q CB 0.844 29.614 28.738 0.052 0.000 1.103 86 Q HN 0.689 nan 8.270 nan 0.000 0.544 87 N N -0.627 118.100 118.700 0.044 0.000 2.504 87 N HA 0.431 5.170 4.740 -0.002 0.000 0.268 87 N C -2.182 173.359 175.510 0.052 0.000 1.184 87 N CA -0.560 52.514 53.050 0.041 0.000 0.875 87 N CB 2.763 41.271 38.487 0.035 0.000 1.630 87 N HN 0.013 nan 8.380 nan 0.000 0.486 88 V N 2.143 122.089 119.914 0.055 0.000 2.569 88 V HA 0.454 4.573 4.120 -0.002 0.000 0.301 88 V C -0.504 175.625 176.094 0.060 0.000 1.044 88 V CA -0.765 61.577 62.300 0.069 0.000 0.874 88 V CB 1.593 33.476 31.823 0.100 0.000 1.002 88 V HN 0.598 nan 8.190 nan 0.000 0.424 89 K N 4.862 125.293 120.400 0.053 0.000 2.159 89 K HA 0.662 4.981 4.320 -0.002 0.000 0.266 89 K C -1.271 175.366 176.600 0.062 0.000 0.975 89 K CA -0.674 55.644 56.287 0.052 0.000 0.865 89 K CB 1.213 33.740 32.500 0.046 0.000 1.087 89 K HN 0.508 nan 8.250 nan 0.000 0.446 90 I N 4.064 124.669 120.570 0.060 0.000 2.410 90 I HA 0.240 4.409 4.170 -0.002 0.000 0.286 90 I C -0.778 175.366 176.117 0.044 0.000 1.009 90 I CA -0.694 60.643 61.300 0.062 0.000 1.111 90 I CB 1.566 39.607 38.000 0.068 0.000 1.262 90 I HN 0.604 nan 8.210 nan 0.000 0.443 91 D N 6.419 126.843 120.400 0.039 0.000 2.217 91 D HA 0.408 5.047 4.640 -0.002 0.000 0.243 91 D C -0.236 176.062 176.300 -0.004 0.000 1.054 91 D CA -0.299 53.712 54.000 0.018 0.000 0.838 91 D CB 2.082 42.894 40.800 0.019 0.000 1.162 91 D HN 0.423 nan 8.370 nan 0.000 0.472 92 Q N 1.521 121.302 119.800 -0.033 0.000 2.331 92 Q HA 0.661 5.000 4.340 -0.002 0.000 0.267 92 Q C -0.589 175.311 176.000 -0.167 0.000 1.006 92 Q CA -0.758 54.984 55.803 -0.101 0.000 0.818 92 Q CB 2.231 30.915 28.738 -0.091 0.000 1.276 92 Q HN 0.392 nan 8.270 nan 0.000 0.450 93 L N -1.279 119.776 121.223 -0.280 0.000 2.469 93 L HA 0.680 5.019 4.340 -0.002 0.000 0.256 93 L C -1.519 175.098 176.870 -0.422 0.000 1.006 93 L CA -1.260 53.432 54.840 -0.247 0.000 0.832 93 L CB 1.463 43.471 42.059 -0.085 0.000 1.421 93 L HN 0.433 nan 8.230 nan 0.000 0.410 94 Y N -0.451 119.873 120.300 0.040 0.000 2.425 94 Y HA 0.632 5.181 4.550 -0.002 0.000 0.344 94 Y C 0.035 175.949 175.900 0.024 0.000 0.969 94 Y CA -0.735 57.388 58.100 0.039 0.000 1.052 94 Y CB 2.101 40.589 38.460 0.047 0.000 1.215 94 Y HN 0.588 nan 8.280 nan 0.000 0.451 95 R N 2.643 123.248 120.500 0.175 0.000 2.585 95 R HA 0.199 4.538 4.340 -0.002 0.000 0.275 95 R C -1.384 174.969 176.300 0.089 0.000 1.018 95 R CA 0.251 56.409 56.100 0.097 0.000 1.072 95 R CB 0.036 30.377 30.300 0.069 0.000 0.953 95 R HN 0.696 nan 8.270 nan 0.000 0.419 96 L N 4.371 125.628 121.223 0.057 0.000 2.276 96 L HA 0.629 4.967 4.340 -0.002 0.000 0.286 96 L C 0.183 177.066 176.870 0.022 0.000 1.061 96 L CA -0.528 54.334 54.840 0.037 0.000 0.807 96 L CB 1.379 43.456 42.059 0.030 0.000 1.177 96 L HN 0.832 nan 8.230 nan 0.000 0.429 97 A N 0.000 122.828 122.820 0.013 0.000 2.254 97 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 97 A CA 0.000 52.041 52.037 0.006 0.000 0.836 97 A CB 0.000 19.005 19.000 0.007 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486