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 3cq3_1_E DATA FIRST_RESID 5 DATA SEQUENCE NPLEAQAWAL LEAVYDPELG LDVVNLGLIY DLVVEPPRAY VRXTLTTPGC DATA SEQUENCE PLHDSLGEAV RQALSRLPGV EEVEVEVTFE PPWTLARLSE KARRLLGW 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 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.536 175.510 0.044 0.000 1.280 5 N CA 0.000 53.072 53.050 0.037 0.000 0.885 5 N CB 0.000 38.513 38.487 0.044 0.000 1.341 6 P HA -0.149 nan 4.420 nan 0.000 0.219 6 P C 1.233 178.555 177.300 0.038 0.000 1.144 6 P CA 0.576 63.699 63.100 0.038 0.000 0.806 6 P CB 0.312 32.028 31.700 0.027 0.000 0.771 7 L N -0.528 120.711 121.223 0.026 0.000 2.291 7 L HA -0.092 4.248 4.340 -0.000 0.000 0.214 7 L C 2.162 179.037 176.870 0.009 0.000 1.120 7 L CA 1.733 56.581 54.840 0.012 0.000 0.799 7 L CB -0.973 41.088 42.059 0.002 0.000 0.925 7 L HN -0.124 nan 8.230 nan 0.000 0.446 8 E N -0.414 119.807 120.200 0.036 0.000 2.046 8 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 8 E C 2.203 178.882 176.600 0.132 0.000 0.982 8 E CA 1.339 57.769 56.400 0.050 0.000 0.800 8 E CB -0.226 29.544 29.700 0.118 0.000 0.756 8 E HN 0.423 nan 8.360 nan 0.000 0.449 9 A N 0.569 123.492 122.820 0.173 0.000 1.908 9 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 9 A C 2.237 179.916 177.584 0.158 0.000 1.181 9 A CA 1.874 54.038 52.037 0.211 0.000 0.627 9 A CB -0.750 18.326 19.000 0.127 0.000 0.818 9 A HN 0.439 nan 8.150 nan 0.000 0.445 10 Q N -0.753 119.096 119.800 0.082 0.000 2.124 10 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 10 Q C 2.223 178.239 176.000 0.026 0.000 0.977 10 Q CA 1.360 57.193 55.803 0.049 0.000 0.850 10 Q CB -0.321 28.430 28.738 0.022 0.000 0.901 10 Q HN 0.647 nan 8.270 nan 0.000 0.429 11 A N 0.033 122.838 122.820 -0.025 0.000 1.858 11 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 11 A C 1.630 179.146 177.584 -0.114 0.000 1.190 11 A CA 1.367 53.324 52.037 -0.133 0.000 0.617 11 A CB -1.309 17.529 19.000 -0.271 0.000 0.827 11 A HN 0.660 nan 8.150 nan 0.000 0.443 12 W N -0.325 120.967 121.300 -0.014 0.000 2.364 12 W HA -0.070 4.590 4.660 -0.000 0.000 0.281 12 W C 2.683 179.188 176.519 -0.023 0.000 1.219 12 W CA 1.019 58.352 57.345 -0.019 0.000 1.220 12 W CB 0.018 29.471 29.460 -0.012 0.000 1.127 12 W HN 0.443 nan 8.180 nan 0.000 0.556 13 A N 0.001 122.941 122.820 0.200 0.000 1.898 13 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 13 A C 1.898 179.525 177.584 0.072 0.000 1.181 13 A CA 1.250 53.357 52.037 0.116 0.000 0.620 13 A CB -0.936 18.113 19.000 0.083 0.000 0.819 13 A HN 0.264 nan 8.150 nan 0.000 0.442 14 L N -0.522 120.726 121.223 0.040 0.000 2.046 14 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 14 L C 2.511 179.383 176.870 0.004 0.000 1.077 14 L CA 1.003 55.850 54.840 0.012 0.000 0.747 14 L CB -0.581 41.467 42.059 -0.019 0.000 0.896 14 L HN 0.355 nan 8.230 nan 0.000 0.432 15 L N -0.446 120.774 121.223 -0.005 0.000 2.131 15 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 15 L C 2.234 179.101 176.870 -0.006 0.000 1.092 15 L CA 1.131 55.960 54.840 -0.019 0.000 0.759 15 L CB -0.504 41.538 42.059 -0.030 0.000 0.903 15 L HN 0.302 nan 8.230 nan 0.000 0.435 16 E N 0.062 120.283 120.200 0.035 0.000 2.472 16 E HA -0.107 4.243 4.350 -0.000 0.000 0.200 16 E C 1.726 178.287 176.600 -0.065 0.000 1.046 16 E CA 0.632 57.018 56.400 -0.023 0.000 0.871 16 E CB 0.049 29.766 29.700 0.029 0.000 0.806 16 E HN 0.474 nan 8.360 nan 0.000 0.533 17 A N 0.510 123.335 122.820 0.009 0.000 2.348 17 A HA 0.140 4.460 4.320 -0.000 0.000 0.224 17 A C 0.665 178.349 177.584 0.166 0.000 1.227 17 A CA -0.165 51.947 52.037 0.126 0.000 0.885 17 A CB 0.729 19.792 19.000 0.105 0.000 0.933 17 A HN 0.003 nan 8.150 nan 0.000 0.506 18 V N 1.492 121.414 119.914 0.014 0.000 2.348 18 V HA 0.300 4.420 4.120 -0.000 0.000 0.270 18 V C -0.884 175.180 176.094 -0.050 0.000 1.037 18 V CA -0.410 61.910 62.300 0.033 0.000 0.872 18 V CB -0.087 31.718 31.823 -0.031 0.000 1.002 18 V HN 0.395 nan 8.190 nan 0.000 0.464 19 Y N 2.084 122.366 120.300 -0.030 0.000 2.387 19 Y HA 0.364 4.914 4.550 0.000 0.000 0.330 19 Y C 0.595 176.467 175.900 -0.047 0.000 1.133 19 Y CA -1.107 56.973 58.100 -0.034 0.000 1.152 19 Y CB 1.006 39.452 38.460 -0.024 0.000 1.215 19 Y HN 0.555 nan 8.280 nan 0.000 0.466 20 D N 5.199 125.634 120.400 0.058 0.000 2.339 20 D HA 0.095 4.735 4.640 -0.000 0.000 0.241 20 D C -1.691 174.636 176.300 0.045 0.000 1.183 20 D CA -1.975 52.023 54.000 -0.003 0.000 0.859 20 D CB 1.582 42.333 40.800 -0.081 0.000 1.067 20 D HN 0.286 nan 8.370 nan 0.000 0.484 21 P HA -0.203 nan 4.420 nan 0.000 0.216 21 P C 1.187 178.502 177.300 0.025 0.000 1.153 21 P CA 1.087 64.206 63.100 0.032 0.000 0.858 21 P CB 0.433 32.144 31.700 0.019 0.000 0.789 22 E N -0.358 119.848 120.200 0.011 0.000 2.153 22 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 22 E C 1.911 178.528 176.600 0.028 0.000 0.988 22 E CA 0.858 57.266 56.400 0.014 0.000 0.811 22 E CB -0.249 29.451 29.700 0.000 0.000 0.746 22 E HN 0.243 nan 8.360 nan 0.000 0.466 23 L N -1.317 119.921 121.223 0.025 0.000 2.731 23 L HA 0.296 4.636 4.340 -0.000 0.000 0.240 23 L C 1.193 178.102 176.870 0.065 0.000 1.120 23 L CA 0.224 55.092 54.840 0.047 0.000 0.913 23 L CB 0.696 42.776 42.059 0.035 0.000 1.213 23 L HN 0.287 nan 8.230 nan 0.000 0.515 24 G N 1.641 110.491 108.800 0.083 0.000 2.249 24 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.273 24 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.273 24 G C -0.134 174.908 174.900 0.237 0.000 1.036 24 G CA 0.438 45.617 45.100 0.132 0.000 0.824 24 G HN 0.267 nan 8.290 nan 0.000 0.504 25 L N 0.077 121.413 121.223 0.189 0.000 2.371 25 L HA 0.471 4.811 4.340 -0.000 0.000 0.262 25 L C 0.152 176.891 176.870 -0.218 0.000 1.006 25 L CA -1.287 53.593 54.840 0.066 0.000 0.818 25 L CB 1.696 43.749 42.059 -0.010 0.000 1.354 25 L HN 0.334 nan 8.230 nan 0.000 0.415 26 D N 1.033 121.048 120.400 -0.642 0.000 2.372 26 D HA 0.034 4.674 4.640 -0.000 0.000 0.243 26 D C 1.194 177.313 176.300 -0.301 0.000 1.121 26 D CA -0.392 53.169 54.000 -0.731 0.000 0.898 26 D CB 2.098 42.403 40.800 -0.826 0.000 1.202 26 D HN 0.383 nan 8.370 nan 0.000 0.428 27 V N 0.671 120.451 119.914 -0.223 0.000 2.568 27 V HA -0.244 3.875 4.120 -0.000 0.000 0.253 27 V C 2.054 178.117 176.094 -0.051 0.000 1.072 27 V CA 1.265 63.482 62.300 -0.138 0.000 1.084 27 V CB -0.897 30.846 31.823 -0.132 0.000 0.676 27 V HN 0.510 nan 8.190 nan 0.000 0.469 28 V N 1.345 121.246 119.914 -0.022 0.000 2.244 28 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 28 V C 2.613 178.722 176.094 0.024 0.000 1.042 28 V CA 2.497 64.844 62.300 0.078 0.000 1.006 28 V CB -1.045 30.845 31.823 0.113 0.000 0.641 28 V HN 0.561 nan 8.190 nan 0.000 0.446 29 N N 0.064 118.742 118.700 -0.037 0.000 2.381 29 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 29 N C 1.575 177.093 175.510 0.014 0.000 1.025 29 N CA 0.727 53.755 53.050 -0.036 0.000 0.888 29 N CB -0.216 38.226 38.487 -0.075 0.000 0.965 29 N HN 0.239 nan 8.380 nan 0.000 0.438 30 L N 0.556 121.794 121.223 0.025 0.000 2.191 30 L HA -0.006 4.334 4.340 -0.000 0.000 0.212 30 L C 1.340 178.412 176.870 0.337 0.000 1.103 30 L CA 1.199 56.118 54.840 0.131 0.000 0.769 30 L CB -1.137 40.911 42.059 -0.019 0.000 0.908 30 L HN 0.369 nan 8.230 nan 0.000 0.438 31 G N -1.570 107.372 108.800 0.237 0.000 2.149 31 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 31 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 31 G C 0.956 176.089 174.900 0.388 0.000 1.018 31 G CA 0.458 45.757 45.100 0.332 0.000 0.728 31 G HN 0.379 nan 8.290 nan 0.000 0.508 32 L N -0.254 121.047 121.223 0.130 0.000 2.418 32 L HA 0.231 4.571 4.340 -0.000 0.000 0.218 32 L C 1.068 177.842 176.870 -0.160 0.000 1.125 32 L CA 0.200 54.972 54.840 -0.113 0.000 0.835 32 L CB -0.119 41.777 42.059 -0.272 0.000 0.953 32 L HN 0.207 nan 8.230 nan 0.000 0.454 33 I N -0.191 120.415 120.570 0.059 0.000 2.337 33 I HA -0.022 4.148 4.170 -0.000 0.000 0.291 33 I C 0.884 177.198 176.117 0.328 0.000 1.046 33 I CA 0.298 61.659 61.300 0.101 0.000 1.324 33 I CB 0.095 38.224 38.000 0.216 0.000 1.409 33 I HN 0.156 nan 8.210 nan 0.000 0.494 34 Y N 2.644 122.984 120.300 0.067 0.000 2.476 34 Y HA 0.052 4.602 4.550 0.000 0.000 0.283 34 Y C 0.626 176.587 175.900 0.103 0.000 1.109 34 Y CA -0.297 57.856 58.100 0.087 0.000 1.246 34 Y CB 0.857 39.350 38.460 0.056 0.000 1.068 34 Y HN 0.506 nan 8.280 nan 0.000 0.552 35 D N -0.339 120.199 120.400 0.230 0.000 2.706 35 D HA 0.349 4.989 4.640 -0.000 0.000 0.225 35 D C -1.953 174.381 176.300 0.058 0.000 1.241 35 D CA -0.351 53.762 54.000 0.189 0.000 0.784 35 D CB 1.942 42.893 40.800 0.253 0.000 1.521 35 D HN -0.033 nan 8.370 nan 0.000 0.461 36 L N 2.932 124.190 121.223 0.058 0.000 2.476 36 L HA 0.703 5.043 4.340 -0.000 0.000 0.269 36 L C -1.725 175.150 176.870 0.010 0.000 0.965 36 L CA -0.645 54.133 54.840 -0.103 0.000 0.845 36 L CB 1.740 43.526 42.059 -0.455 0.000 1.259 36 L HN 0.298 nan 8.230 nan 0.000 0.403 37 V N 5.417 125.373 119.914 0.070 0.000 2.482 37 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 37 V C -0.491 175.622 176.094 0.030 0.000 1.026 37 V CA -0.579 61.766 62.300 0.076 0.000 0.856 37 V CB 2.047 33.943 31.823 0.122 0.000 1.001 37 V HN 0.438 nan 8.190 nan 0.000 0.424 38 V N 4.775 124.685 119.914 -0.008 0.000 2.313 38 V HA 0.479 4.599 4.120 -0.000 0.000 0.278 38 V C -0.040 176.051 176.094 -0.005 0.000 1.017 38 V CA -0.340 61.948 62.300 -0.019 0.000 0.823 38 V CB 1.174 32.970 31.823 -0.046 0.000 1.010 38 V HN 0.965 nan 8.190 nan 0.000 0.443 39 E N 5.600 125.800 120.200 -0.001 0.000 2.914 39 E HA 0.302 4.652 4.350 -0.000 0.000 0.246 39 E C -2.746 173.851 176.600 -0.004 0.000 1.146 39 E CA -1.854 54.545 56.400 -0.002 0.000 0.803 39 E CB 1.731 31.429 29.700 -0.004 0.000 1.409 39 E HN 0.450 nan 8.360 nan 0.000 0.392 40 P HA -0.111 nan 4.420 nan 0.000 0.263 40 P C -2.039 175.257 177.300 -0.005 0.000 1.162 40 P CA -0.408 62.688 63.100 -0.006 0.000 0.758 40 P CB 0.177 31.874 31.700 -0.006 0.000 0.773 41 P HA 0.102 nan 4.420 nan 0.000 0.253 41 P C -0.126 177.171 177.300 -0.006 0.000 1.281 41 P CA 0.593 63.689 63.100 -0.006 0.000 0.792 41 P CB 0.498 32.194 31.700 -0.006 0.000 1.193 42 R N 0.302 120.800 120.500 -0.003 0.000 2.732 42 R HA 0.795 5.135 4.340 -0.000 0.000 0.278 42 R C -0.603 175.702 176.300 0.008 0.000 0.976 42 R CA -0.832 55.270 56.100 0.004 0.000 0.963 42 R CB 1.988 32.294 30.300 0.009 0.000 1.150 42 R HN -0.104 nan 8.270 nan 0.000 0.478 43 A N 1.953 124.781 122.820 0.014 0.000 2.398 43 A HA 0.503 4.823 4.320 -0.000 0.000 0.301 43 A C -1.912 175.706 177.584 0.056 0.000 1.041 43 A CA -0.558 51.484 52.037 0.008 0.000 0.711 43 A CB 1.178 20.154 19.000 -0.040 0.000 1.240 43 A HN 0.746 nan 8.150 nan 0.000 0.420 44 Y N 1.755 122.006 120.300 -0.081 0.000 2.462 44 Y HA 0.686 5.237 4.550 0.000 0.000 0.346 44 Y C -1.242 174.599 175.900 -0.099 0.000 0.976 44 Y CA -0.975 57.080 58.100 -0.076 0.000 1.044 44 Y CB 2.019 40.447 38.460 -0.053 0.000 1.230 44 Y HN 0.967 nan 8.280 nan 0.000 0.455 45 V N 7.325 126.711 119.914 -0.879 0.000 2.777 45 V HA 0.627 4.747 4.120 -0.000 0.000 0.306 45 V C -1.475 174.112 176.094 -0.845 0.000 1.112 45 V CA -0.592 61.285 62.300 -0.706 0.000 0.917 45 V CB 1.822 33.401 31.823 -0.407 0.000 1.018 45 V HN 1.025 nan 8.190 nan 0.000 0.426 49 L N 1.354 122.401 121.223 -0.292 0.000 2.323 49 L HA 0.524 4.864 4.340 -0.000 0.000 0.265 49 L C 1.894 178.635 176.870 -0.216 0.000 1.012 49 L CA -0.689 54.024 54.840 -0.212 0.000 0.820 49 L CB 2.097 44.142 42.059 -0.023 0.000 1.334 49 L HN 1.000 nan 8.230 nan 0.000 0.427 50 T N -4.002 110.319 114.554 -0.388 0.000 3.055 50 T HA -0.004 4.346 4.350 -0.000 0.000 0.265 50 T C 0.647 175.365 174.700 0.030 0.000 1.111 50 T CA 0.712 62.517 62.100 -0.491 0.000 1.118 50 T CB -0.432 68.038 68.868 -0.663 0.000 0.909 50 T HN 0.723 nan 8.240 nan 0.000 0.501 51 T N 0.096 114.689 114.554 0.064 0.000 2.907 51 T HA 0.668 5.018 4.350 -0.000 0.000 0.292 51 T C -3.170 171.572 174.700 0.071 0.000 1.043 51 T CA -2.055 60.100 62.100 0.092 0.000 1.003 51 T CB 2.223 71.120 68.868 0.048 0.000 1.084 51 T HN -0.051 nan 8.240 nan 0.000 0.483 52 P HA 0.539 nan 4.420 nan 0.000 0.274 52 P C 0.494 177.603 177.300 -0.318 0.000 1.246 52 P CA 0.386 63.254 63.100 -0.388 0.000 0.795 52 P CB 0.139 31.658 31.700 -0.301 0.000 1.006 53 G N -0.223 108.254 108.800 -0.538 0.000 2.692 53 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 53 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 53 G C -0.857 174.103 174.900 0.100 0.000 1.243 53 G CA -0.823 44.178 45.100 -0.165 0.000 0.782 53 G HN 0.717 nan 8.290 nan 0.000 0.625 54 C N 3.926 123.304 119.300 0.129 0.000 2.325 54 C HA 0.625 5.085 4.460 -0.000 0.000 0.347 54 C C -0.732 174.308 174.990 0.083 0.000 1.263 54 C CA -0.783 58.328 59.018 0.155 0.000 1.806 54 C CB 0.572 28.387 27.740 0.125 0.000 2.405 54 C HN 0.751 nan 8.230 nan 0.000 0.537 55 P HA 0.108 nan 4.420 nan 0.000 0.271 55 P C 0.370 177.700 177.300 0.049 0.000 1.216 55 P CA -0.211 62.919 63.100 0.049 0.000 0.771 55 P CB 0.709 32.429 31.700 0.033 0.000 0.864 56 L N 1.249 122.508 121.223 0.061 0.000 2.447 56 L HA -0.093 4.247 4.340 -0.000 0.000 0.225 56 L C 1.342 178.286 176.870 0.123 0.000 1.148 56 L CA 1.566 56.448 54.840 0.071 0.000 0.808 56 L CB -1.334 40.761 42.059 0.060 0.000 0.928 56 L HN 0.606 nan 8.230 nan 0.000 0.448 57 H N -1.003 118.067 119.070 0.000 0.000 3.277 57 H HA 0.100 4.656 4.556 0.000 0.000 0.329 57 H C -1.038 174.281 175.328 -0.013 0.000 1.034 57 H CA -0.682 55.362 56.048 -0.007 0.000 1.530 57 H CB 1.067 30.824 29.762 -0.008 0.000 1.837 57 H HN -0.111 nan 8.280 nan 0.000 0.493 58 D N 3.141 123.333 120.400 -0.348 0.000 2.508 58 D HA 0.096 4.736 4.640 -0.000 0.000 0.224 58 D C 0.581 176.682 176.300 -0.331 0.000 1.171 58 D CA 0.233 54.078 54.000 -0.259 0.000 1.006 58 D CB 0.643 41.325 40.800 -0.197 0.000 1.073 58 D HN 0.377 nan 8.370 nan 0.000 0.513 59 S N 2.078 117.655 115.700 -0.205 0.000 2.355 59 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 59 S C 1.668 176.220 174.600 -0.081 0.000 1.031 59 S CA 0.188 58.335 58.200 -0.089 0.000 0.993 59 S CB -0.113 63.131 63.200 0.074 0.000 0.859 59 S HN 0.464 nan 8.310 nan 0.000 0.453 60 L N 2.124 123.297 121.223 -0.083 0.000 2.012 60 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 60 L C 2.353 179.150 176.870 -0.120 0.000 1.073 60 L CA 1.979 56.764 54.840 -0.092 0.000 0.748 60 L CB -1.344 40.650 42.059 -0.110 0.000 0.891 60 L HN 0.353 nan 8.230 nan 0.000 0.431 61 G N -1.622 107.089 108.800 -0.148 0.000 2.408 61 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 61 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 61 G C 1.489 176.304 174.900 -0.142 0.000 1.150 61 G CA 0.856 45.859 45.100 -0.162 0.000 0.776 61 G HN 0.436 nan 8.290 nan 0.000 0.542 62 E N 1.226 121.342 120.200 -0.141 0.000 2.077 62 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 62 E C 2.643 179.197 176.600 -0.076 0.000 0.989 62 E CA 1.451 57.784 56.400 -0.112 0.000 0.800 62 E CB -0.606 29.022 29.700 -0.120 0.000 0.746 62 E HN 0.265 nan 8.360 nan 0.000 0.452 63 A N 0.080 122.860 122.820 -0.067 0.000 1.902 63 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 63 A C 2.519 180.066 177.584 -0.061 0.000 1.181 63 A CA 1.618 53.628 52.037 -0.045 0.000 0.623 63 A CB -0.755 18.228 19.000 -0.030 0.000 0.818 63 A HN 0.203 nan 8.150 nan 0.000 0.443 64 V N -0.055 119.806 119.914 -0.089 0.000 2.358 64 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 64 V C 2.649 178.678 176.094 -0.109 0.000 1.047 64 V CA 2.238 64.473 62.300 -0.109 0.000 1.035 64 V CB -0.759 30.977 31.823 -0.145 0.000 0.658 64 V HN 0.666 nan 8.190 nan 0.000 0.452 65 R N -0.347 120.089 120.500 -0.106 0.000 2.081 65 R HA -0.241 4.099 4.340 -0.000 0.000 0.235 65 R C 2.383 178.641 176.300 -0.071 0.000 1.131 65 R CA 2.081 58.124 56.100 -0.095 0.000 0.960 65 R CB -0.186 30.061 30.300 -0.088 0.000 0.856 65 R HN 0.549 nan 8.270 nan 0.000 0.436 66 Q N -0.318 119.447 119.800 -0.058 0.000 2.084 66 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 66 Q C 1.951 177.927 176.000 -0.040 0.000 0.978 66 Q CA 2.010 57.789 55.803 -0.041 0.000 0.844 66 Q CB -0.115 28.605 28.738 -0.029 0.000 0.898 66 Q HN 0.472 nan 8.270 nan 0.000 0.426 67 A N 0.110 122.902 122.820 -0.047 0.000 1.902 67 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 67 A C 1.968 179.519 177.584 -0.055 0.000 1.181 67 A CA 1.205 53.216 52.037 -0.044 0.000 0.623 67 A CB -0.651 18.321 19.000 -0.047 0.000 0.818 67 A HN 0.428 nan 8.150 nan 0.000 0.443 68 L N 0.392 121.569 121.223 -0.076 0.000 2.156 68 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 68 L C 2.938 179.772 176.870 -0.060 0.000 1.095 68 L CA 1.305 56.095 54.840 -0.084 0.000 0.770 68 L CB -0.509 41.484 42.059 -0.111 0.000 0.914 68 L HN 0.605 nan 8.230 nan 0.000 0.439 69 S N 0.149 115.819 115.700 -0.050 0.000 2.419 69 S HA -0.216 4.254 4.470 -0.000 0.000 0.235 69 S C 1.930 176.512 174.600 -0.029 0.000 1.019 69 S CA 0.855 59.034 58.200 -0.036 0.000 0.982 69 S CB -0.456 62.725 63.200 -0.031 0.000 0.789 69 S HN 0.412 nan 8.310 nan 0.000 0.490 70 R N 0.617 121.100 120.500 -0.028 0.000 2.357 70 R HA 0.255 4.595 4.340 -0.000 0.000 0.202 70 R C -0.021 176.267 176.300 -0.020 0.000 1.047 70 R CA 0.118 56.206 56.100 -0.020 0.000 1.034 70 R CB -0.508 29.782 30.300 -0.017 0.000 0.875 70 R HN 0.438 nan 8.270 nan 0.000 0.473 71 L N 2.490 123.697 121.223 -0.027 0.000 2.410 71 L HA 0.160 4.500 4.340 -0.000 0.000 0.273 71 L C -2.067 174.792 176.870 -0.018 0.000 1.152 71 L CA -2.041 52.783 54.840 -0.026 0.000 0.855 71 L CB 0.469 42.505 42.059 -0.038 0.000 1.129 71 L HN -0.270 nan 8.230 nan 0.000 0.463 72 P HA 0.048 nan 4.420 nan 0.000 0.263 72 P C 0.753 178.048 177.300 -0.009 0.000 1.195 72 P CA 0.657 63.752 63.100 -0.008 0.000 0.762 72 P CB 0.852 32.549 31.700 -0.005 0.000 0.799 73 G N 1.773 110.568 108.800 -0.008 0.000 2.225 73 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.254 73 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.254 73 G C 0.090 174.984 174.900 -0.010 0.000 0.988 73 G CA -0.154 44.942 45.100 -0.008 0.000 0.625 73 G HN 0.517 nan 8.290 nan 0.000 0.527 74 V N 1.497 121.403 119.914 -0.013 0.000 2.389 74 V HA 0.353 4.473 4.120 -0.000 0.000 0.264 74 V C 1.206 177.292 176.094 -0.015 0.000 1.049 74 V CA 0.505 62.796 62.300 -0.016 0.000 0.932 74 V CB 1.245 33.054 31.823 -0.024 0.000 1.011 74 V HN 0.488 nan 8.190 nan 0.000 0.475 75 E N 3.404 123.598 120.200 -0.011 0.000 2.099 75 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 75 E C 0.392 176.985 176.600 -0.011 0.000 0.962 75 E CA 0.401 56.794 56.400 -0.010 0.000 0.826 75 E CB 0.474 30.170 29.700 -0.008 0.000 0.788 75 E HN 0.893 nan 8.360 nan 0.000 0.461 76 E N 0.887 121.082 120.200 -0.010 0.000 2.210 76 E HA 0.495 4.845 4.350 -0.000 0.000 0.266 76 E C -0.994 175.600 176.600 -0.010 0.000 0.883 76 E CA -0.660 55.734 56.400 -0.009 0.000 0.761 76 E CB 2.410 32.108 29.700 -0.004 0.000 1.156 76 E HN -0.211 nan 8.360 nan 0.000 0.412 77 V N 2.305 122.208 119.914 -0.018 0.000 2.513 77 V HA 0.319 4.439 4.120 -0.000 0.000 0.299 77 V C -0.287 175.791 176.094 -0.025 0.000 1.035 77 V CA -0.715 61.568 62.300 -0.028 0.000 0.889 77 V CB 1.508 33.299 31.823 -0.053 0.000 0.988 77 V HN 0.816 nan 8.190 nan 0.000 0.440 78 E N 3.236 123.429 120.200 -0.012 0.000 2.155 78 E HA 0.577 4.927 4.350 -0.000 0.000 0.264 78 E C -1.766 174.760 176.600 -0.124 0.000 0.886 78 E CA -0.418 55.981 56.400 -0.002 0.000 0.752 78 E CB 1.946 31.729 29.700 0.139 0.000 1.133 78 E HN 0.488 nan 8.360 nan 0.000 0.414 79 V N 5.221 125.049 119.914 -0.143 0.000 2.350 79 V HA 0.256 4.376 4.120 -0.000 0.000 0.285 79 V C -0.479 175.496 176.094 -0.199 0.000 1.014 79 V CA -0.789 61.377 62.300 -0.225 0.000 0.831 79 V CB 1.466 33.176 31.823 -0.188 0.000 1.000 79 V HN 0.619 nan 8.190 nan 0.000 0.433 80 E N 3.928 123.972 120.200 -0.259 0.000 2.133 80 E HA 0.429 4.779 4.350 -0.000 0.000 0.274 80 E C -0.837 175.636 176.600 -0.211 0.000 0.930 80 E CA -0.452 55.847 56.400 -0.168 0.000 0.770 80 E CB 2.439 32.095 29.700 -0.073 0.000 1.104 80 E HN 0.373 nan 8.360 nan 0.000 0.403 81 V N 3.103 122.889 119.914 -0.213 0.000 2.370 81 V HA 0.368 4.488 4.120 -0.000 0.000 0.279 81 V C 0.512 176.397 176.094 -0.348 0.000 1.029 81 V CA -0.266 61.848 62.300 -0.310 0.000 0.870 81 V CB 1.493 33.129 31.823 -0.312 0.000 0.984 81 V HN 0.634 nan 8.190 nan 0.000 0.451 82 T N 3.461 117.769 114.554 -0.410 0.000 2.887 82 T HA 0.644 4.994 4.350 -0.000 0.000 0.292 82 T C -0.534 173.867 174.700 -0.499 0.000 1.087 82 T CA -0.270 61.631 62.100 -0.331 0.000 1.009 82 T CB 1.362 70.204 68.868 -0.044 0.000 1.203 82 T HN 0.299 nan 8.240 nan 0.000 0.518 83 F N 0.878 120.886 119.950 0.096 0.000 2.698 83 F HA 0.476 5.003 4.527 -0.000 0.000 0.304 83 F C 0.685 176.588 175.800 0.171 0.000 1.108 83 F CA -0.518 57.558 58.000 0.127 0.000 1.263 83 F CB 0.654 39.705 39.000 0.085 0.000 1.013 83 F HN 0.449 nan 8.300 nan 0.000 0.532 84 E N 2.612 122.986 120.200 0.290 0.000 2.220 84 E HA 0.266 4.616 4.350 -0.000 0.000 0.256 84 E C -2.371 174.360 176.600 0.219 0.000 0.881 84 E CA -2.009 54.527 56.400 0.227 0.000 0.766 84 E CB 1.935 31.729 29.700 0.155 0.000 1.187 84 E HN -0.064 nan 8.360 nan 0.000 0.419 85 P HA 0.239 nan 4.420 nan 0.000 0.276 85 P C -2.688 174.794 177.300 0.305 0.000 1.252 85 P CA -1.724 61.456 63.100 0.133 0.000 0.802 85 P CB 0.384 32.077 31.700 -0.013 0.000 1.035 86 P HA 0.063 nan 4.420 nan 0.000 0.281 86 P C -0.675 176.841 177.300 0.359 0.000 1.252 86 P CA -0.197 63.103 63.100 0.333 0.000 0.778 86 P CB 0.530 32.360 31.700 0.216 0.000 0.895 87 W N 4.683 126.137 121.300 0.256 0.000 2.202 87 W HA 0.363 5.023 4.660 -0.000 0.000 0.332 87 W C -0.107 176.500 176.519 0.146 0.000 1.263 87 W CA 0.946 58.421 57.345 0.217 0.000 1.223 87 W CB 0.903 30.477 29.460 0.190 0.000 1.128 87 W HN 0.518 nan 8.180 nan 0.000 0.573 88 T N 2.795 116.865 114.554 -0.805 0.000 2.816 88 T HA 0.210 4.560 4.350 -0.000 0.000 0.299 88 T C 0.132 173.888 174.700 -1.573 0.000 1.230 88 T CA -0.942 60.630 62.100 -0.879 0.000 1.007 88 T CB 1.065 69.725 68.868 -0.347 0.000 1.289 88 T HN 0.313 nan 8.240 nan 0.000 0.508 89 L N 1.170 121.849 121.223 -0.907 0.000 2.261 89 L HA 0.084 4.424 4.340 -0.000 0.000 0.216 89 L C 2.932 179.651 176.870 -0.252 0.000 1.114 89 L CA 2.140 56.709 54.840 -0.451 0.000 0.777 89 L CB -1.858 40.222 42.059 0.034 0.000 0.910 89 L HN 1.002 nan 8.230 nan 0.000 0.440 90 A N -0.921 121.739 122.820 -0.268 0.000 2.131 90 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 90 A C 2.328 179.834 177.584 -0.131 0.000 1.158 90 A CA 1.144 53.102 52.037 -0.131 0.000 0.665 90 A CB -0.487 18.439 19.000 -0.123 0.000 0.795 90 A HN 0.409 nan 8.150 nan 0.000 0.460 91 R N -0.791 119.559 120.500 -0.251 0.000 2.310 91 R HA 0.269 4.609 4.340 -0.000 0.000 0.202 91 R C -0.207 176.124 176.300 0.050 0.000 0.933 91 R CA -0.295 55.752 56.100 -0.089 0.000 1.054 91 R CB -0.137 30.116 30.300 -0.078 0.000 0.985 91 R HN 0.428 nan 8.270 nan 0.000 0.489 92 L N 1.822 123.066 121.223 0.035 0.000 2.483 92 L HA 0.011 4.351 4.340 -0.000 0.000 0.276 92 L C 0.955 177.828 176.870 0.005 0.000 1.213 92 L CA -0.045 54.826 54.840 0.052 0.000 0.843 92 L CB 0.539 42.575 42.059 -0.038 0.000 1.107 92 L HN 0.175 nan 8.230 nan 0.000 0.487 93 S N 0.614 116.306 115.700 -0.014 0.000 2.600 93 S HA 0.041 4.511 4.470 -0.000 0.000 0.265 93 S C 0.787 175.356 174.600 -0.051 0.000 1.325 93 S CA -0.591 57.589 58.200 -0.033 0.000 1.002 93 S CB 1.472 64.643 63.200 -0.049 0.000 0.921 93 S HN 0.652 nan 8.310 nan 0.000 0.554 94 E N 0.949 121.127 120.200 -0.038 0.000 2.110 94 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 94 E C 1.933 178.503 176.600 -0.050 0.000 0.988 94 E CA 1.663 58.047 56.400 -0.028 0.000 0.804 94 E CB -0.220 29.469 29.700 -0.018 0.000 0.745 94 E HN 0.781 nan 8.360 nan 0.000 0.458 95 K N -0.392 119.973 120.400 -0.058 0.000 2.057 95 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 95 K C 2.023 178.567 176.600 -0.093 0.000 1.049 95 K CA 1.260 57.510 56.287 -0.062 0.000 0.931 95 K CB -0.234 32.232 32.500 -0.057 0.000 0.714 95 K HN 0.154 nan 8.250 nan 0.000 0.440 96 A N 2.441 125.191 122.820 -0.117 0.000 1.877 96 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 96 A C 2.013 179.409 177.584 -0.313 0.000 1.186 96 A CA 1.766 53.698 52.037 -0.173 0.000 0.620 96 A CB -0.649 18.259 19.000 -0.153 0.000 0.822 96 A HN 0.567 nan 8.150 nan 0.000 0.443 97 R N 0.048 120.333 120.500 -0.358 0.000 2.285 97 R HA -0.078 4.262 4.340 -0.000 0.000 0.213 97 R C 1.699 177.824 176.300 -0.293 0.000 1.068 97 R CA 1.284 57.041 56.100 -0.572 0.000 1.004 97 R CB -0.343 29.795 30.300 -0.269 0.000 0.873 97 R HN 0.721 nan 8.270 nan 0.000 0.467 98 R N 0.060 120.469 120.500 -0.150 0.000 2.308 98 R HA 0.201 4.541 4.340 -0.000 0.000 0.202 98 R C 1.676 177.938 176.300 -0.064 0.000 0.898 98 R CA -0.038 56.029 56.100 -0.055 0.000 1.046 98 R CB -0.071 30.218 30.300 -0.017 0.000 1.026 98 R HN 0.165 nan 8.270 nan 0.000 0.512 99 L N 0.794 121.951 121.223 -0.109 0.000 2.270 99 L HA 0.116 4.456 4.340 -0.000 0.000 0.210 99 L C 1.948 178.765 176.870 -0.089 0.000 1.104 99 L CA 0.657 55.452 54.840 -0.074 0.000 0.804 99 L CB 0.025 42.043 42.059 -0.069 0.000 0.937 99 L HN 0.192 nan 8.230 nan 0.000 0.450 100 L N -1.390 119.716 121.223 -0.196 0.000 2.127 100 L HA 0.087 4.427 4.340 -0.000 0.000 0.203 100 L C 1.716 178.575 176.870 -0.018 0.000 1.080 100 L CA 1.172 55.890 54.840 -0.203 0.000 0.768 100 L CB -0.313 41.358 42.059 -0.646 0.000 0.924 100 L HN 0.410 nan 8.230 nan 0.000 0.444 101 G N -2.814 105.993 108.800 0.011 0.000 2.705 101 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.193 101 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.193 101 G C -0.096 174.970 174.900 0.277 0.000 1.015 101 G CA -0.468 44.724 45.100 0.153 0.000 0.743 101 G HN 0.011 nan 8.290 nan 0.000 0.476 102 W N 0.000 121.310 121.300 0.016 0.000 2.388 102 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 102 W CA 0.000 57.352 57.345 0.011 0.000 1.226 102 W CB 0.000 29.467 29.460 0.011 0.000 1.126 102 W HN 0.000 nan 8.180 nan 0.000 0.535