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 3gsd_1_C DATA FIRST_RESID 15 DATA SEQUENCE YSNAIVVLCT APDEASAQNL AAQVLGEKLA ACVTLLPGAT SLYYWEGKLE DATA SEQUENCE QEYEVQLLFK SNTDHQQALL TYIKQHHPYQ TPELLVLPVR DGDKDYLSWL DATA SEQUENCE NASLL 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 15 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.918 175.900 0.030 0.000 1.272 15 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 15 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 16 S N 0.940 116.706 115.700 0.110 0.000 2.626 16 S HA 0.240 4.710 4.470 -0.000 0.000 0.257 16 S C 0.509 175.175 174.600 0.110 0.000 1.288 16 S CA -0.291 57.962 58.200 0.088 0.000 0.980 16 S CB 0.702 63.936 63.200 0.057 0.000 0.975 16 S HN 0.633 nan 8.310 nan 0.000 0.577 17 N N 0.611 119.361 118.700 0.082 0.000 2.398 17 N HA 0.257 4.997 4.740 -0.000 0.000 0.188 17 N C 0.359 175.916 175.510 0.078 0.000 1.122 17 N CA 0.515 53.611 53.050 0.077 0.000 0.866 17 N CB -0.573 37.948 38.487 0.056 0.000 0.970 17 N HN 0.760 nan 8.380 nan 0.000 0.462 18 A N 1.071 123.941 122.820 0.082 0.000 2.386 18 A HA 0.577 4.897 4.320 -0.000 0.000 0.248 18 A C 0.374 178.018 177.584 0.099 0.000 1.082 18 A CA -0.328 51.761 52.037 0.087 0.000 0.789 18 A CB 0.064 19.127 19.000 0.105 0.000 1.025 18 A HN 0.313 nan 8.150 nan 0.000 0.490 19 I N -1.959 118.672 120.570 0.102 0.000 2.994 19 I HA 0.741 4.911 4.170 -0.000 0.000 0.306 19 I C -1.285 174.904 176.117 0.119 0.000 1.195 19 I CA -1.134 60.230 61.300 0.106 0.000 1.001 19 I CB 2.287 40.344 38.000 0.095 0.000 1.244 19 I HN 0.250 nan 8.210 nan 0.000 0.437 20 V N 4.351 124.336 119.914 0.119 0.000 2.443 20 V HA 0.379 4.499 4.120 -0.000 0.000 0.293 20 V C -0.179 176.000 176.094 0.142 0.000 1.021 20 V CA -0.620 61.761 62.300 0.135 0.000 0.848 20 V CB 1.694 33.585 31.823 0.113 0.000 0.998 20 V HN 0.546 nan 8.190 nan 0.000 0.424 21 V N 6.509 126.538 119.914 0.193 0.000 2.364 21 V HA 0.399 4.519 4.120 -0.000 0.000 0.272 21 V C 0.153 176.404 176.094 0.262 0.000 1.036 21 V CA -0.442 61.973 62.300 0.192 0.000 0.880 21 V CB 1.341 33.249 31.823 0.142 0.000 0.991 21 V HN 0.619 nan 8.190 nan 0.000 0.460 22 L N 4.662 125.992 121.223 0.179 0.000 2.349 22 L HA 0.566 4.906 4.340 -0.000 0.000 0.275 22 L C -0.023 176.962 176.870 0.192 0.000 1.115 22 L CA 0.112 55.056 54.840 0.173 0.000 0.820 22 L CB 1.158 43.285 42.059 0.112 0.000 1.135 22 L HN 0.772 nan 8.230 nan 0.000 0.445 23 C N 2.093 121.533 119.300 0.234 0.000 3.239 23 C HA 0.728 5.188 4.460 -0.000 0.000 0.329 23 C C -0.082 175.044 174.990 0.226 0.000 1.252 23 C CA -0.266 58.899 59.018 0.244 0.000 1.323 23 C CB 1.876 29.856 27.740 0.399 0.000 1.663 23 C HN 0.952 nan 8.230 nan 0.000 0.487 24 T N 1.683 116.375 114.554 0.230 0.000 2.908 24 T HA 0.907 5.257 4.350 -0.000 0.000 0.290 24 T C -0.490 174.368 174.700 0.263 0.000 1.034 24 T CA -0.166 62.065 62.100 0.219 0.000 1.010 24 T CB 1.801 70.784 68.868 0.192 0.000 1.068 24 T HN 1.861 nan 8.240 nan 0.000 0.481 25 A N 2.163 125.047 122.820 0.106 0.000 2.498 25 A HA 0.837 5.157 4.320 -0.000 0.000 0.298 25 A C -2.225 175.323 177.584 -0.060 0.000 1.075 25 A CA -2.025 49.931 52.037 -0.136 0.000 0.714 25 A CB 1.421 20.309 19.000 -0.187 0.000 1.299 25 A HN 0.595 nan 8.150 nan 0.000 0.407 26 P HA 0.015 nan 4.420 nan 0.000 0.223 26 P C -0.301 177.025 177.300 0.044 0.000 1.151 26 P CA 1.590 64.727 63.100 0.061 0.000 0.787 26 P CB -0.092 31.643 31.700 0.059 0.000 0.788 27 D N -2.978 117.409 120.400 -0.022 0.000 2.692 27 D HA 0.097 4.737 4.640 -0.000 0.000 0.290 27 D C 0.591 176.869 176.300 -0.037 0.000 1.281 27 D CA -0.801 53.192 54.000 -0.012 0.000 0.804 27 D CB 0.221 41.016 40.800 -0.008 0.000 1.331 27 D HN -0.245 nan 8.370 nan 0.000 0.432 28 E N -0.230 119.951 120.200 -0.031 0.000 2.106 28 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 28 E C 1.880 178.454 176.600 -0.042 0.000 0.984 28 E CA 1.315 57.693 56.400 -0.037 0.000 0.806 28 E CB -0.145 29.535 29.700 -0.034 0.000 0.750 28 E HN 0.511 nan 8.360 nan 0.000 0.458 29 A N 1.668 124.464 122.820 -0.039 0.000 1.858 29 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 29 A C 2.397 179.952 177.584 -0.049 0.000 1.190 29 A CA 2.173 54.188 52.037 -0.037 0.000 0.617 29 A CB -0.764 18.218 19.000 -0.030 0.000 0.827 29 A HN 0.346 nan 8.150 nan 0.000 0.443 30 S N 0.139 115.795 115.700 -0.073 0.000 2.383 30 S HA 0.052 4.522 4.470 -0.000 0.000 0.227 30 S C 2.088 176.620 174.600 -0.114 0.000 1.026 30 S CA 1.348 59.481 58.200 -0.111 0.000 0.981 30 S CB -0.687 62.404 63.200 -0.181 0.000 0.818 30 S HN 0.914 nan 8.310 nan 0.000 0.472 31 A N 1.738 124.498 122.820 -0.099 0.000 1.902 31 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 31 A C 2.349 179.906 177.584 -0.046 0.000 1.181 31 A CA 1.520 53.514 52.037 -0.073 0.000 0.623 31 A CB -0.818 18.144 19.000 -0.064 0.000 0.818 31 A HN 0.651 nan 8.150 nan 0.000 0.443 32 Q N -0.356 119.419 119.800 -0.043 0.000 2.079 32 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 32 Q C 1.875 177.869 176.000 -0.011 0.000 0.974 32 Q CA 1.390 57.175 55.803 -0.030 0.000 0.840 32 Q CB -0.208 28.513 28.738 -0.029 0.000 0.898 32 Q HN 0.608 nan 8.270 nan 0.000 0.430 33 N N 0.762 119.456 118.700 -0.011 0.000 2.120 33 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 33 N C 1.710 177.244 175.510 0.040 0.000 1.024 33 N CA 0.828 53.883 53.050 0.008 0.000 0.852 33 N CB -0.330 38.157 38.487 -0.000 0.000 1.003 33 N HN 0.136 nan 8.380 nan 0.000 0.424 34 L N 1.122 122.374 121.223 0.048 0.000 2.017 34 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 34 L C 2.087 179.068 176.870 0.186 0.000 1.073 34 L CA 1.762 56.682 54.840 0.133 0.000 0.745 34 L CB -1.032 41.109 42.059 0.138 0.000 0.894 34 L HN 0.140 nan 8.230 nan 0.000 0.432 35 A N -0.382 122.515 122.820 0.128 0.000 1.908 35 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 35 A C 2.467 180.086 177.584 0.060 0.000 1.181 35 A CA 2.082 54.176 52.037 0.095 0.000 0.627 35 A CB -1.301 17.671 19.000 -0.048 0.000 0.818 35 A HN 0.618 nan 8.150 nan 0.000 0.445 36 A N -0.807 122.031 122.820 0.030 0.000 1.902 36 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 36 A C 2.139 179.720 177.584 -0.004 0.000 1.181 36 A CA 1.738 53.780 52.037 0.009 0.000 0.623 36 A CB -0.584 18.420 19.000 0.006 0.000 0.818 36 A HN 0.675 nan 8.150 nan 0.000 0.443 37 Q N -0.662 119.148 119.800 0.016 0.000 2.079 37 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 37 Q C 2.169 178.052 176.000 -0.194 0.000 0.974 37 Q CA 1.571 57.360 55.803 -0.023 0.000 0.840 37 Q CB -0.341 28.457 28.738 0.101 0.000 0.898 37 Q HN 0.483 nan 8.270 nan 0.000 0.430 38 V N 1.164 121.002 119.914 -0.126 0.000 2.343 38 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 38 V C 2.178 178.167 176.094 -0.175 0.000 1.051 38 V CA 1.538 63.698 62.300 -0.233 0.000 1.036 38 V CB -0.438 31.434 31.823 0.082 0.000 0.654 38 V HN 0.324 nan 8.190 nan 0.000 0.451 39 L N 0.166 121.346 121.223 -0.073 0.000 2.056 39 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 39 L C 2.635 179.442 176.870 -0.104 0.000 1.078 39 L CA 1.733 56.530 54.840 -0.071 0.000 0.749 39 L CB -1.082 40.961 42.059 -0.026 0.000 0.901 39 L HN 0.454 nan 8.230 nan 0.000 0.433 40 G N -0.775 107.963 108.800 -0.104 0.000 2.422 40 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 40 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 40 G C 1.402 176.222 174.900 -0.132 0.000 1.146 40 G CA 0.303 45.345 45.100 -0.097 0.000 0.769 40 G HN 0.279 nan 8.290 nan 0.000 0.547 41 E N 0.414 120.485 120.200 -0.214 0.000 2.478 41 E HA 0.003 4.353 4.350 -0.000 0.000 0.198 41 E C 0.618 177.104 176.600 -0.191 0.000 1.046 41 E CA 0.189 56.444 56.400 -0.242 0.000 0.870 41 E CB -0.041 29.376 29.700 -0.472 0.000 0.818 41 E HN 0.446 nan 8.360 nan 0.000 0.527 42 K N -0.169 120.122 120.400 -0.182 0.000 3.117 42 K HA -0.183 4.137 4.320 -0.000 0.000 0.269 42 K C 0.702 177.165 176.600 -0.229 0.000 1.098 42 K CA 0.206 56.377 56.287 -0.193 0.000 0.785 42 K CB -1.682 30.716 32.500 -0.170 0.000 1.242 42 K HN 0.169 nan 8.250 nan 0.000 0.491 43 L N -0.913 120.190 121.223 -0.199 0.000 2.585 43 L HA 0.252 4.592 4.340 -0.000 0.000 0.226 43 L C 0.785 177.587 176.870 -0.114 0.000 1.113 43 L CA 0.260 55.011 54.840 -0.149 0.000 0.876 43 L CB 0.424 42.392 42.059 -0.152 0.000 1.072 43 L HN 0.338 nan 8.230 nan 0.000 0.468 44 A N -1.077 121.679 122.820 -0.106 0.000 2.587 44 A HA 0.759 5.079 4.320 -0.000 0.000 0.293 44 A C 0.182 177.693 177.584 -0.122 0.000 1.087 44 A CA 0.138 52.155 52.037 -0.033 0.000 0.692 44 A CB 1.337 20.444 19.000 0.178 0.000 1.291 44 A HN -0.032 nan 8.150 nan 0.000 0.407 45 A N -0.543 122.189 122.820 -0.145 0.000 2.014 45 A HA 0.470 4.790 4.320 -0.000 0.000 0.210 45 A C 0.830 178.386 177.584 -0.046 0.000 1.188 45 A CA 1.162 53.021 52.037 -0.297 0.000 0.731 45 A CB -0.474 18.195 19.000 -0.551 0.000 0.858 45 A HN 1.887 nan 8.150 nan 0.000 0.464 46 C N -0.641 118.715 119.300 0.094 0.000 2.891 46 C HA 0.633 5.093 4.460 -0.000 0.000 0.342 46 C C -1.645 173.385 174.990 0.066 0.000 1.126 46 C CA -0.589 58.534 59.018 0.174 0.000 1.322 46 C CB 1.035 28.979 27.740 0.339 0.000 1.763 46 C HN 0.285 nan 8.230 nan 0.000 0.491 47 V N 5.137 125.036 119.914 -0.026 0.000 2.483 47 V HA 0.540 4.660 4.120 -0.000 0.000 0.297 47 V C 0.137 176.124 176.094 -0.177 0.000 1.027 47 V CA -0.147 62.017 62.300 -0.225 0.000 0.855 47 V CB 1.873 33.462 31.823 -0.388 0.000 0.995 47 V HN 0.938 nan 8.190 nan 0.000 0.424 48 T N 6.391 120.838 114.554 -0.179 0.000 2.771 48 T HA 0.672 5.022 4.350 -0.000 0.000 0.281 48 T C -0.576 174.043 174.700 -0.135 0.000 0.982 48 T CA -0.358 61.675 62.100 -0.112 0.000 0.978 48 T CB 1.159 69.994 68.868 -0.055 0.000 0.930 48 T HN 0.220 nan 8.240 nan 0.000 0.447 49 L N 3.944 125.106 121.223 -0.102 0.000 2.307 49 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 49 L C -0.295 176.548 176.870 -0.045 0.000 1.023 49 L CA -0.293 54.498 54.840 -0.081 0.000 0.810 49 L CB 1.167 43.181 42.059 -0.076 0.000 1.231 49 L HN 0.557 nan 8.230 nan 0.000 0.423 50 L N 5.964 127.172 121.223 -0.026 0.000 2.387 50 L HA 0.442 4.782 4.340 -0.000 0.000 0.259 50 L C -2.106 174.766 176.870 0.004 0.000 1.050 50 L CA -1.523 53.312 54.840 -0.008 0.000 0.922 50 L CB 0.901 42.962 42.059 0.004 0.000 1.280 50 L HN 0.405 nan 8.230 nan 0.000 0.449 51 P HA 0.158 nan 4.420 nan 0.000 0.274 51 P C 0.791 178.096 177.300 0.008 0.000 1.256 51 P CA 0.191 63.291 63.100 -0.001 0.000 0.795 51 P CB 1.140 32.827 31.700 -0.021 0.000 1.038 52 G N -0.929 107.876 108.800 0.009 0.000 2.168 52 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.257 52 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.257 52 G C 0.450 175.414 174.900 0.107 0.000 0.997 52 G CA 0.194 45.300 45.100 0.009 0.000 0.708 52 G HN 0.864 nan 8.290 nan 0.000 0.520 53 A N -0.801 122.093 122.820 0.124 0.000 2.313 53 A HA 0.776 5.096 4.320 -0.000 0.000 0.261 53 A C 0.611 178.319 177.584 0.206 0.000 1.090 53 A CA 0.960 53.078 52.037 0.136 0.000 0.807 53 A CB 0.685 19.746 19.000 0.101 0.000 1.055 53 A HN 0.784 nan 8.150 nan 0.000 0.492 54 T N 1.361 116.000 114.554 0.140 0.000 2.812 54 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 54 T C -0.441 174.299 174.700 0.066 0.000 0.990 54 T CA -0.189 61.956 62.100 0.076 0.000 0.960 54 T CB 1.177 70.050 68.868 0.008 0.000 0.948 54 T HN 0.528 nan 8.240 nan 0.000 0.438 55 S N 2.890 118.640 115.700 0.084 0.000 2.454 55 S HA 0.663 5.133 4.470 -0.000 0.000 0.306 55 S C -0.765 173.928 174.600 0.154 0.000 1.100 55 S CA -0.695 57.596 58.200 0.152 0.000 1.087 55 S CB 0.648 63.972 63.200 0.207 0.000 1.019 55 S HN 0.402 nan 8.310 nan 0.000 0.480 56 L N 4.217 125.513 121.223 0.121 0.000 2.329 56 L HA 0.742 5.082 4.340 -0.000 0.000 0.279 56 L C -0.780 176.158 176.870 0.114 0.000 1.014 56 L CA -0.483 54.337 54.840 -0.032 0.000 0.814 56 L CB 0.838 42.849 42.059 -0.080 0.000 1.257 56 L HN 0.792 nan 8.230 nan 0.000 0.424 57 Y N 0.327 120.577 120.300 -0.083 0.000 2.687 57 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 57 Y C -1.760 174.111 175.900 -0.048 0.000 1.189 57 Y CA -1.614 56.484 58.100 -0.003 0.000 1.097 57 Y CB 0.501 38.988 38.460 0.045 0.000 1.342 57 Y HN 0.323 nan 8.280 nan 0.000 0.461 58 Y N 2.273 122.698 120.300 0.208 0.000 2.316 58 Y HA 0.312 4.862 4.550 -0.000 0.000 0.331 58 Y C -0.441 175.691 175.900 0.387 0.000 1.083 58 Y CA -0.279 57.918 58.100 0.162 0.000 1.206 58 Y CB 1.216 39.730 38.460 0.091 0.000 1.195 58 Y HN 0.725 nan 8.280 nan 0.000 0.497 59 W N 5.545 126.963 121.300 0.198 0.000 2.830 59 W HA 0.279 4.939 4.660 -0.000 0.000 0.335 59 W C -0.783 175.805 176.519 0.115 0.000 1.043 59 W CA -0.939 56.517 57.345 0.186 0.000 1.239 59 W CB 1.378 30.983 29.460 0.242 0.000 1.378 59 W HN 0.785 nan 8.180 nan 0.000 0.456 60 E N 3.186 123.185 120.200 -0.335 0.000 2.389 60 E HA -0.229 4.121 4.350 -0.000 0.000 0.243 60 E C 1.011 177.592 176.600 -0.032 0.000 1.154 60 E CA 1.096 57.358 56.400 -0.230 0.000 0.723 60 E CB -1.309 28.272 29.700 -0.198 0.000 1.261 60 E HN 0.991 nan 8.360 nan 0.000 0.390 61 G N -0.628 108.194 108.800 0.036 0.000 2.179 61 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 61 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 61 G C 0.102 175.145 174.900 0.238 0.000 0.977 61 G CA 0.794 45.951 45.100 0.095 0.000 0.641 61 G HN 0.120 nan 8.290 nan 0.000 0.533 62 K N -0.185 120.357 120.400 0.238 0.000 2.270 62 K HA 0.606 4.926 4.320 -0.000 0.000 0.255 62 K C -0.368 176.181 176.600 -0.085 0.000 0.936 62 K CA -1.245 55.126 56.287 0.139 0.000 0.809 62 K CB 2.217 34.750 32.500 0.053 0.000 1.131 62 K HN 0.246 nan 8.250 nan 0.000 0.427 63 L N 3.521 124.502 121.223 -0.404 0.000 2.385 63 L HA 0.121 4.461 4.340 -0.000 0.000 0.281 63 L C -0.175 176.389 176.870 -0.510 0.000 1.106 63 L CA 0.678 55.015 54.840 -0.839 0.000 0.856 63 L CB 0.071 41.642 42.059 -0.813 0.000 1.186 63 L HN 0.363 nan 8.230 nan 0.000 0.453 64 E N 4.741 124.558 120.200 -0.638 0.000 2.202 64 E HA 0.311 4.661 4.350 -0.000 0.000 0.272 64 E C -1.078 175.141 176.600 -0.635 0.000 0.951 64 E CA -0.418 55.608 56.400 -0.624 0.000 0.813 64 E CB 1.787 31.005 29.700 -0.803 0.000 1.151 64 E HN 0.598 nan 8.360 nan 0.000 0.398 65 Q N 2.203 121.763 119.800 -0.399 0.000 2.337 65 Q HA 0.229 4.569 4.340 -0.000 0.000 0.264 65 Q C -1.137 174.702 176.000 -0.269 0.000 1.007 65 Q CA -0.417 55.206 55.803 -0.301 0.000 0.727 65 Q CB 0.963 29.553 28.738 -0.246 0.000 1.256 65 Q HN 0.288 nan 8.270 nan 0.000 0.467 66 E N 2.459 122.547 120.200 -0.186 0.000 2.317 66 E HA 0.267 4.617 4.350 -0.000 0.000 0.270 66 E C -1.303 175.233 176.600 -0.107 0.000 0.885 66 E CA -0.711 55.608 56.400 -0.135 0.000 0.760 66 E CB 1.329 31.059 29.700 0.050 0.000 1.227 66 E HN 0.489 nan 8.360 nan 0.000 0.434 67 Y N 0.912 121.248 120.300 0.061 0.000 2.346 67 Y HA 0.257 4.807 4.550 0.000 0.000 0.330 67 Y C 1.006 176.955 175.900 0.081 0.000 1.178 67 Y CA 0.415 58.550 58.100 0.058 0.000 1.331 67 Y CB 0.790 39.273 38.460 0.038 0.000 1.253 67 Y HN 0.283 nan 8.280 nan 0.000 0.529 68 E N 0.361 120.711 120.200 0.249 0.000 2.449 68 E HA 0.560 4.910 4.350 -0.000 0.000 0.278 68 E C -1.682 174.994 176.600 0.128 0.000 0.992 68 E CA -1.057 55.452 56.400 0.180 0.000 0.807 68 E CB 2.571 32.378 29.700 0.178 0.000 1.350 68 E HN 0.215 nan 8.360 nan 0.000 0.462 69 V N 1.858 121.826 119.914 0.090 0.000 2.398 69 V HA 0.204 4.324 4.120 -0.000 0.000 0.286 69 V C -0.385 175.748 176.094 0.064 0.000 1.026 69 V CA -0.612 61.719 62.300 0.053 0.000 0.868 69 V CB 1.379 33.210 31.823 0.013 0.000 0.982 69 V HN 0.531 nan 8.190 nan 0.000 0.443 70 Q N 4.160 123.993 119.800 0.054 0.000 2.294 70 Q HA 0.568 4.908 4.340 -0.000 0.000 0.257 70 Q C -1.298 174.718 176.000 0.026 0.000 0.955 70 Q CA 0.021 55.859 55.803 0.059 0.000 0.936 70 Q CB 1.170 29.941 28.738 0.055 0.000 1.188 70 Q HN 0.624 nan 8.270 nan 0.000 0.420 71 L N 4.025 125.273 121.223 0.041 0.000 2.331 71 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 71 L C -1.061 175.801 176.870 -0.013 0.000 1.022 71 L CA -0.567 54.243 54.840 -0.050 0.000 0.812 71 L CB 1.427 43.421 42.059 -0.109 0.000 1.257 71 L HN 0.580 nan 8.230 nan 0.000 0.435 72 L N 2.932 124.087 121.223 -0.114 0.000 2.372 72 L HA 0.461 4.801 4.340 -0.000 0.000 0.273 72 L C -0.985 175.835 176.870 -0.084 0.000 0.989 72 L CA 0.118 54.953 54.840 -0.007 0.000 0.841 72 L CB 0.882 42.950 42.059 0.014 0.000 1.225 72 L HN 0.244 nan 8.230 nan 0.000 0.414 73 F N 2.504 122.490 119.950 0.061 0.000 2.391 73 F HA 0.441 4.968 4.527 -0.000 0.000 0.359 73 F C 0.597 176.434 175.800 0.063 0.000 1.122 73 F CA -0.568 57.465 58.000 0.056 0.000 1.120 73 F CB 0.970 40.001 39.000 0.051 0.000 1.142 73 F HN 0.258 nan 8.300 nan 0.000 0.483 74 K N 2.892 123.417 120.400 0.209 0.000 2.263 74 K HA 0.568 4.888 4.320 -0.000 0.000 0.272 74 K C -0.213 176.459 176.600 0.121 0.000 1.033 74 K CA -0.347 56.047 56.287 0.179 0.000 0.884 74 K CB 1.732 34.365 32.500 0.222 0.000 1.107 74 K HN 0.616 nan 8.250 nan 0.000 0.460 75 S N 2.031 117.788 115.700 0.096 0.000 3.070 75 S HA 0.448 4.918 4.470 -0.000 0.000 0.320 75 S C -1.788 172.836 174.600 0.041 0.000 1.215 75 S CA -0.769 57.449 58.200 0.029 0.000 0.956 75 S CB 0.750 63.979 63.200 0.049 0.000 1.337 75 S HN 0.785 nan 8.310 nan 0.000 0.639 76 N N -0.873 117.861 118.700 0.057 0.000 2.509 76 N HA 0.318 5.058 4.740 -0.000 0.000 0.280 76 N C 0.553 176.125 175.510 0.103 0.000 1.306 76 N CA 0.105 53.205 53.050 0.084 0.000 0.782 76 N CB 0.328 38.860 38.487 0.074 0.000 1.493 76 N HN 0.567 nan 8.380 nan 0.000 0.498 77 T N -3.400 111.200 114.554 0.077 0.000 2.803 77 T HA -0.154 4.195 4.350 -0.000 0.000 0.269 77 T C 0.669 175.382 174.700 0.021 0.000 1.052 77 T CA 1.492 63.622 62.100 0.051 0.000 1.136 77 T CB -0.492 68.401 68.868 0.042 0.000 0.864 77 T HN 0.441 nan 8.240 nan 0.000 0.467 78 D N 1.079 121.488 120.400 0.016 0.000 2.263 78 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 78 D C 1.313 177.440 176.300 -0.287 0.000 0.971 78 D CA 1.045 54.975 54.000 -0.116 0.000 0.867 78 D CB -0.246 40.474 40.800 -0.134 0.000 0.929 78 D HN 0.665 nan 8.370 nan 0.000 0.492 79 H N -1.019 118.038 119.070 -0.022 0.000 2.755 79 H HA 0.203 4.759 4.556 -0.000 0.000 0.273 79 H C 1.580 176.895 175.328 -0.022 0.000 1.055 79 H CA -0.135 55.896 56.048 -0.029 0.000 1.191 79 H CB 0.477 30.211 29.762 -0.046 0.000 1.536 79 H HN 0.041 nan 8.280 nan 0.000 0.529 80 Q N 1.172 121.008 119.800 0.060 0.000 2.030 80 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 80 Q C 2.169 178.180 176.000 0.018 0.000 0.986 80 Q CA 2.001 57.827 55.803 0.038 0.000 0.843 80 Q CB 0.136 28.893 28.738 0.031 0.000 0.904 80 Q HN 0.593 nan 8.270 nan 0.000 0.420 81 Q N -0.567 119.236 119.800 0.005 0.000 2.050 81 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 81 Q C 1.926 177.936 176.000 0.017 0.000 0.980 81 Q CA 1.584 57.389 55.803 0.003 0.000 0.840 81 Q CB -0.243 28.489 28.738 -0.008 0.000 0.898 81 Q HN 0.491 nan 8.270 nan 0.000 0.424 82 A N 0.671 123.505 122.820 0.022 0.000 1.930 82 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 82 A C 1.975 179.603 177.584 0.074 0.000 1.175 82 A CA 1.245 53.313 52.037 0.052 0.000 0.627 82 A CB -0.701 18.328 19.000 0.047 0.000 0.815 82 A HN 0.493 nan 8.150 nan 0.000 0.443 83 L N -0.060 121.186 121.223 0.039 0.000 1.994 83 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 83 L C 2.308 179.168 176.870 -0.017 0.000 1.071 83 L CA 1.750 56.586 54.840 -0.007 0.000 0.745 83 L CB -0.600 41.429 42.059 -0.051 0.000 0.892 83 L HN 0.402 nan 8.230 nan 0.000 0.431 84 L N -1.061 120.149 121.223 -0.022 0.000 2.012 84 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 84 L C 2.370 179.244 176.870 0.007 0.000 1.073 84 L CA 1.975 56.797 54.840 -0.029 0.000 0.748 84 L CB -1.123 40.925 42.059 -0.017 0.000 0.891 84 L HN 0.328 nan 8.230 nan 0.000 0.431 85 T N -1.501 113.076 114.554 0.038 0.000 2.746 85 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 85 T C 1.671 176.423 174.700 0.086 0.000 1.039 85 T CA 1.393 63.521 62.100 0.047 0.000 1.142 85 T CB -0.391 68.508 68.868 0.053 0.000 0.866 85 T HN 0.290 nan 8.240 nan 0.000 0.444 86 Y N 1.504 121.826 120.300 0.036 0.000 2.114 86 Y HA -0.124 4.425 4.550 -0.000 0.000 0.284 86 Y C 2.093 178.092 175.900 0.165 0.000 1.143 86 Y CA 1.144 59.313 58.100 0.115 0.000 1.135 86 Y CB -0.411 38.057 38.460 0.014 0.000 0.980 86 Y HN 0.136 nan 8.280 nan 0.000 0.499 87 I N 0.098 120.779 120.570 0.185 0.000 2.163 87 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 87 I C 2.395 178.555 176.117 0.072 0.000 1.085 87 I CA 1.736 63.102 61.300 0.109 0.000 1.347 87 I CB -0.455 37.512 38.000 -0.054 0.000 1.044 87 I HN 0.105 nan 8.210 nan 0.000 0.408 88 K N 0.793 121.200 120.400 0.012 0.000 2.113 88 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 88 K C 1.973 178.542 176.600 -0.051 0.000 1.047 88 K CA 1.600 57.875 56.287 -0.020 0.000 0.928 88 K CB -0.104 32.379 32.500 -0.028 0.000 0.716 88 K HN 0.250 nan 8.250 nan 0.000 0.446 89 Q N -0.638 119.090 119.800 -0.121 0.000 2.403 89 Q HA 0.016 4.356 4.340 -0.000 0.000 0.203 89 Q C 0.080 175.722 176.000 -0.597 0.000 0.932 89 Q CA 0.612 56.225 55.803 -0.316 0.000 0.945 89 Q CB 0.459 28.974 28.738 -0.372 0.000 1.045 89 Q HN 0.522 nan 8.270 nan 0.000 0.511 90 H N -0.904 118.045 119.070 -0.202 0.000 2.790 90 H HA 0.245 4.801 4.556 -0.000 0.000 0.232 90 H C -0.756 174.552 175.328 -0.033 0.000 1.313 90 H CA -0.204 55.741 56.048 -0.173 0.000 1.011 90 H CB 0.344 29.898 29.762 -0.345 0.000 2.105 90 H HN 0.040 nan 8.280 nan 0.000 0.580 91 H N 0.823 119.878 119.070 -0.026 0.000 2.622 91 H HA 0.189 4.745 4.556 -0.000 0.000 0.363 91 H C -1.743 173.545 175.328 -0.067 0.000 1.151 91 H CA -2.272 53.752 56.048 -0.039 0.000 1.184 91 H CB 2.556 32.298 29.762 -0.033 0.000 1.643 91 H HN 0.120 nan 8.280 nan 0.000 0.531 92 P HA -0.094 nan 4.420 nan 0.000 0.218 92 P C -0.129 177.275 177.300 0.174 0.000 1.149 92 P CA 1.038 64.101 63.100 -0.063 0.000 0.817 92 P CB 0.176 31.720 31.700 -0.260 0.000 0.785 93 Y N 0.151 120.674 120.300 0.372 0.000 2.304 93 Y HA 0.189 4.739 4.550 0.000 0.000 0.327 93 Y C 2.209 178.133 175.900 0.041 0.000 1.209 93 Y CA -1.177 56.995 58.100 0.119 0.000 1.299 93 Y CB -0.008 38.444 38.460 -0.014 0.000 1.249 93 Y HN -0.044 nan 8.280 nan 0.000 0.519 94 Q N 0.604 120.510 119.800 0.177 0.000 2.123 94 Q HA -0.052 4.288 4.340 -0.000 0.000 0.199 94 Q C -0.388 175.651 176.000 0.066 0.000 0.966 94 Q CA 1.510 57.374 55.803 0.102 0.000 0.845 94 Q CB 0.182 28.986 28.738 0.109 0.000 0.907 94 Q HN 0.776 nan 8.270 nan 0.000 0.439 95 T N 3.833 118.415 114.554 0.047 0.000 3.327 95 T HA 0.378 4.728 4.350 -0.000 0.000 0.373 95 T C -2.624 172.035 174.700 -0.068 0.000 1.589 95 T CA -1.259 60.849 62.100 0.013 0.000 1.497 95 T CB 1.425 70.353 68.868 0.100 0.000 1.032 95 T HN 0.274 nan 8.240 nan 0.000 0.640 96 P HA 0.240 nan 4.420 nan 0.000 0.277 96 P C -0.163 177.055 177.300 -0.137 0.000 1.240 96 P CA -0.531 62.422 63.100 -0.245 0.000 0.798 96 P CB 1.089 32.303 31.700 -0.810 0.000 0.979 97 E N 1.995 122.148 120.200 -0.078 0.000 2.415 97 E HA 0.146 4.496 4.350 -0.000 0.000 0.260 97 E C -1.052 175.544 176.600 -0.006 0.000 1.016 97 E CA -0.010 56.376 56.400 -0.023 0.000 0.924 97 E CB -0.143 29.567 29.700 0.015 0.000 0.961 97 E HN 0.373 nan 8.360 nan 0.000 0.459 98 L N 6.639 127.861 121.223 -0.002 0.000 2.529 98 L HA 0.353 4.693 4.340 -0.000 0.000 0.260 98 L C -1.129 175.754 176.870 0.022 0.000 0.997 98 L CA -0.352 54.491 54.840 0.006 0.000 0.885 98 L CB 0.922 42.965 42.059 -0.026 0.000 1.185 98 L HN 0.523 nan 8.230 nan 0.000 0.442 99 L N 3.859 125.109 121.223 0.045 0.000 2.376 99 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 99 L C -0.468 176.440 176.870 0.062 0.000 0.987 99 L CA -0.882 53.988 54.840 0.049 0.000 0.828 99 L CB 2.423 44.514 42.059 0.054 0.000 1.249 99 L HN 0.141 nan 8.230 nan 0.000 0.409 100 V N 4.876 124.822 119.914 0.054 0.000 2.385 100 V HA 0.325 4.445 4.120 -0.000 0.000 0.269 100 V C 0.279 176.417 176.094 0.072 0.000 1.043 100 V CA -0.344 61.994 62.300 0.064 0.000 0.906 100 V CB 1.236 33.090 31.823 0.052 0.000 0.995 100 V HN 0.507 nan 8.190 nan 0.000 0.467 101 L N 8.313 129.587 121.223 0.085 0.000 2.292 101 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 101 L C -2.014 174.918 176.870 0.102 0.000 1.065 101 L CA -1.648 53.245 54.840 0.088 0.000 0.806 101 L CB 1.719 43.828 42.059 0.084 0.000 1.175 101 L HN 0.417 nan 8.230 nan 0.000 0.431 102 P HA 0.191 nan 4.420 nan 0.000 0.279 102 P C -0.950 176.431 177.300 0.134 0.000 1.252 102 P CA -0.384 62.816 63.100 0.168 0.000 0.811 102 P CB 1.780 33.639 31.700 0.266 0.000 1.035 103 V N 3.694 123.677 119.914 0.115 0.000 2.378 103 V HA 0.277 4.397 4.120 -0.000 0.000 0.288 103 V C 1.988 178.026 176.094 -0.094 0.000 1.016 103 V CA -0.401 61.915 62.300 0.026 0.000 0.840 103 V CB 1.118 32.976 31.823 0.059 0.000 0.994 103 V HN 0.629 nan 8.190 nan 0.000 0.431 104 R N 2.875 123.185 120.500 -0.317 0.000 2.115 104 R HA -0.002 4.338 4.340 -0.000 0.000 0.230 104 R C 0.319 176.425 176.300 -0.324 0.000 1.111 104 R CA 1.530 57.215 56.100 -0.691 0.000 0.976 104 R CB 0.319 30.226 30.300 -0.654 0.000 0.870 104 R HN 0.795 nan 8.270 nan 0.000 0.445 105 D N -2.665 117.645 120.400 -0.149 0.000 2.764 105 D HA 0.413 5.053 4.640 -0.000 0.000 0.293 105 D C -1.556 174.740 176.300 -0.005 0.000 1.287 105 D CA 0.325 54.290 54.000 -0.059 0.000 0.768 105 D CB 1.422 42.182 40.800 -0.065 0.000 1.288 105 D HN 0.222 nan 8.370 nan 0.000 0.426 106 G N 0.018 108.836 108.800 0.030 0.000 2.559 106 G HA2 0.435 4.395 3.960 -0.000 0.000 0.291 106 G HA3 0.435 4.395 3.960 -0.000 0.000 0.291 106 G C -1.636 173.312 174.900 0.079 0.000 1.424 106 G CA -0.627 44.515 45.100 0.070 0.000 0.786 106 G HN 0.482 nan 8.290 nan 0.000 0.485 107 D N -0.364 120.098 120.400 0.103 0.000 2.390 107 D HA 0.219 4.859 4.640 -0.000 0.000 0.249 107 D C 1.840 178.220 176.300 0.133 0.000 1.144 107 D CA 0.018 54.076 54.000 0.098 0.000 0.880 107 D CB 1.047 41.904 40.800 0.093 0.000 1.182 107 D HN 0.526 nan 8.370 nan 0.000 0.451 108 K N 2.788 123.242 120.400 0.090 0.000 2.063 108 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 108 K C 0.772 177.429 176.600 0.094 0.000 1.048 108 K CA 1.199 57.534 56.287 0.081 0.000 0.928 108 K CB -0.012 32.520 32.500 0.054 0.000 0.713 108 K HN 0.362 nan 8.250 nan 0.000 0.442 109 D N 0.256 120.717 120.400 0.102 0.000 2.117 109 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 109 D C 1.842 178.242 176.300 0.167 0.000 0.987 109 D CA 1.087 55.153 54.000 0.109 0.000 0.829 109 D CB -0.332 40.519 40.800 0.084 0.000 0.961 109 D HN 0.315 nan 8.370 nan 0.000 0.460 110 Y N 1.379 121.731 120.300 0.086 0.000 2.200 110 Y HA -0.084 4.466 4.550 -0.000 0.000 0.290 110 Y C 2.212 178.242 175.900 0.216 0.000 1.137 110 Y CA 1.101 59.288 58.100 0.144 0.000 1.163 110 Y CB -0.369 38.142 38.460 0.085 0.000 0.988 110 Y HN -0.118 nan 8.280 nan 0.000 0.518 111 L N -0.959 120.329 121.223 0.109 0.000 2.083 111 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 111 L C 2.803 179.651 176.870 -0.036 0.000 1.083 111 L CA 1.594 56.441 54.840 0.010 0.000 0.752 111 L CB -0.808 41.296 42.059 0.076 0.000 0.899 111 L HN 0.233 nan 8.230 nan 0.000 0.433 112 S N -0.596 115.117 115.700 0.021 0.000 2.356 112 S HA -0.263 4.207 4.470 -0.000 0.000 0.223 112 S C 1.748 176.349 174.600 0.002 0.000 1.032 112 S CA 1.433 59.643 58.200 0.017 0.000 1.005 112 S CB -0.410 62.820 63.200 0.051 0.000 0.867 112 S HN 0.567 nan 8.310 nan 0.000 0.449 113 W N 1.860 123.066 121.300 -0.157 0.000 2.381 113 W HA -0.003 4.657 4.660 -0.000 0.000 0.301 113 W C 1.958 178.333 176.519 -0.239 0.000 1.205 113 W CA 1.308 58.547 57.345 -0.177 0.000 1.285 113 W CB -0.607 28.750 29.460 -0.171 0.000 1.133 113 W HN 0.365 nan 8.180 nan 0.000 0.521 114 L N 1.335 122.308 121.223 -0.417 0.000 1.994 114 L HA -0.284 4.056 4.340 -0.000 0.000 0.208 114 L C 2.234 178.813 176.870 -0.486 0.000 1.071 114 L CA 2.192 56.645 54.840 -0.644 0.000 0.745 114 L CB -0.889 40.906 42.059 -0.441 0.000 0.892 114 L HN -0.026 nan 8.230 nan 0.000 0.431 115 N N 0.423 118.953 118.700 -0.284 0.000 2.120 115 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 115 N C 1.770 177.145 175.510 -0.226 0.000 1.024 115 N CA 1.557 54.490 53.050 -0.195 0.000 0.852 115 N CB -0.402 38.031 38.487 -0.091 0.000 1.003 115 N HN 0.514 nan 8.380 nan 0.000 0.424 116 A N 0.297 122.969 122.820 -0.247 0.000 2.067 116 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 116 A C 2.240 179.643 177.584 -0.301 0.000 1.158 116 A CA 1.124 53.030 52.037 -0.218 0.000 0.661 116 A CB -0.277 18.632 19.000 -0.152 0.000 0.801 116 A HN 0.226 nan 8.150 nan 0.000 0.452 117 S N -0.541 114.865 115.700 -0.490 0.000 2.527 117 S HA 0.242 4.712 4.470 -0.000 0.000 0.222 117 S C 0.585 174.945 174.600 -0.399 0.000 0.985 117 S CA -0.014 57.879 58.200 -0.513 0.000 0.921 117 S CB -0.254 62.435 63.200 -0.851 0.000 0.772 117 S HN 0.460 nan 8.310 nan 0.000 0.529 118 L N 1.354 122.334 121.223 -0.406 0.000 2.399 118 L HA 0.411 4.751 4.340 -0.000 0.000 0.265 118 L C 0.459 177.140 176.870 -0.316 0.000 1.089 118 L CA -0.960 53.574 54.840 -0.511 0.000 0.802 118 L CB 0.303 41.827 42.059 -0.892 0.000 1.180 118 L HN 0.116 nan 8.230 nan 0.000 0.454 119 L N 0.000 121.072 121.223 -0.251 0.000 2.949 119 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 119 L CA 0.000 54.853 54.840 0.022 0.000 0.813 119 L CB 0.000 42.116 42.059 0.095 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502