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 2obk_1_F DATA FIRST_RESID 4 DATA SEQUENCE RKPEVIITYC TQCQWLLRAA WLAQELLSTF SDDLGKVSLE PATGGAFRIT DATA SEQUENCE CDGVQIWERK ADGGFPEAKV LKQRVRDQID PERDLG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.293 176.300 -0.011 0.000 0.893 4 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 4 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 5 K N 3.531 123.925 120.400 -0.009 0.000 2.491 5 K HA 0.068 4.387 4.320 -0.002 0.000 0.279 5 K C -2.094 174.493 176.600 -0.022 0.000 1.026 5 K CA -0.658 55.622 56.287 -0.013 0.000 1.070 5 K CB 0.366 32.863 32.500 -0.006 0.000 0.887 5 K HN 0.116 nan 8.250 nan 0.000 0.481 6 P HA -0.007 nan 4.420 nan 0.000 0.269 6 P C -0.968 176.301 177.300 -0.052 0.000 1.215 6 P CA 0.198 63.268 63.100 -0.049 0.000 0.780 6 P CB 0.741 32.398 31.700 -0.073 0.000 0.898 7 E N 0.146 120.317 120.200 -0.049 0.000 2.266 7 E HA 0.450 4.799 4.350 -0.002 0.000 0.268 7 E C -0.654 175.915 176.600 -0.052 0.000 0.879 7 E CA -1.212 55.162 56.400 -0.043 0.000 0.762 7 E CB 2.397 32.082 29.700 -0.025 0.000 1.199 7 E HN 0.324 nan 8.360 nan 0.000 0.422 8 V N 1.135 121.015 119.914 -0.056 0.000 2.769 8 V HA 0.759 4.877 4.120 -0.002 0.000 0.312 8 V C -0.565 175.508 176.094 -0.035 0.000 1.058 8 V CA -0.685 61.581 62.300 -0.057 0.000 0.952 8 V CB 1.580 33.353 31.823 -0.084 0.000 1.019 8 V HN 0.764 nan 8.190 nan 0.000 0.445 9 I N 4.216 124.769 120.570 -0.029 0.000 2.534 9 I HA 0.584 4.752 4.170 -0.002 0.000 0.288 9 I C -1.355 174.749 176.117 -0.022 0.000 1.077 9 I CA -0.920 60.373 61.300 -0.012 0.000 1.051 9 I CB 1.859 39.860 38.000 0.002 0.000 1.234 9 I HN 0.735 nan 8.210 nan 0.000 0.425 10 I N 6.930 127.493 120.570 -0.011 0.000 2.306 10 I HA 0.240 4.409 4.170 -0.002 0.000 0.288 10 I C -0.158 176.001 176.117 0.070 0.000 1.036 10 I CA -0.309 60.962 61.300 -0.048 0.000 1.221 10 I CB 1.453 39.422 38.000 -0.052 0.000 1.385 10 I HN 0.568 nan 8.210 nan 0.000 0.472 11 T N 6.537 121.102 114.554 0.018 0.000 2.743 11 T HA 0.377 4.725 4.350 -0.002 0.000 0.293 11 T C -0.511 174.320 174.700 0.218 0.000 0.945 11 T CA -0.205 61.959 62.100 0.107 0.000 1.030 11 T CB 0.135 69.029 68.868 0.045 0.000 0.912 11 T HN 0.427 nan 8.240 nan 0.000 0.483 12 Y N -0.195 120.219 120.300 0.189 0.000 2.562 12 Y HA 0.679 5.227 4.550 -0.002 0.000 0.343 12 Y C 0.050 176.131 175.900 0.301 0.000 1.025 12 Y CA -1.817 56.548 58.100 0.441 0.000 1.082 12 Y CB 0.596 39.376 38.460 0.533 0.000 1.264 12 Y HN 0.598 nan 8.280 nan 0.000 0.478 13 C N 3.825 123.286 119.300 0.268 0.000 2.442 13 C HA 0.209 4.668 4.460 -0.002 0.000 0.362 13 C C 1.785 176.646 174.990 -0.215 0.000 1.242 13 C CA 0.839 59.767 59.018 -0.151 0.000 1.741 13 C CB -0.729 26.767 27.740 -0.407 0.000 2.378 13 C HN 1.144 nan 8.230 nan 0.000 0.549 14 T N 2.782 117.157 114.554 -0.299 0.000 2.588 14 T HA -0.159 4.190 4.350 -0.002 0.000 0.261 14 T C 1.780 176.419 174.700 -0.100 0.000 1.069 14 T CA 1.877 63.883 62.100 -0.156 0.000 1.172 14 T CB -0.228 68.537 68.868 -0.171 0.000 0.863 14 T HN 0.872 nan 8.240 nan 0.000 0.408 15 Q N 0.239 119.953 119.800 -0.143 0.000 2.308 15 Q HA -0.072 4.266 4.340 -0.002 0.000 0.209 15 Q C 2.607 178.495 176.000 -0.187 0.000 0.985 15 Q CA 1.067 56.793 55.803 -0.127 0.000 0.881 15 Q CB -1.307 27.361 28.738 -0.116 0.000 0.917 15 Q HN 0.670 nan 8.270 nan 0.000 0.443 16 C N 0.318 119.397 119.300 -0.367 0.000 2.472 16 C HA -0.015 4.444 4.460 -0.002 0.000 0.278 16 C C 0.740 175.512 174.990 -0.364 0.000 1.447 16 C CA -0.196 58.456 59.018 -0.611 0.000 1.773 16 C CB -0.475 26.286 27.740 -1.632 0.000 1.793 16 C HN 0.513 nan 8.230 nan 0.000 0.544 17 Q N -1.551 118.176 119.800 -0.122 0.000 2.470 17 Q HA -0.173 4.166 4.340 -0.002 0.000 0.290 17 Q C -0.496 175.698 176.000 0.323 0.000 1.353 17 Q CA 0.686 56.547 55.803 0.096 0.000 0.787 17 Q CB -1.822 26.966 28.738 0.082 0.000 1.158 17 Q HN 0.855 nan 8.270 nan 0.000 0.426 18 W N -0.191 121.186 121.300 0.127 0.000 2.991 18 W HA 0.248 4.911 4.660 0.005 0.000 0.391 18 W C 1.470 178.005 176.519 0.026 0.000 1.054 18 W CA -0.645 56.733 57.345 0.054 0.000 1.856 18 W CB -0.462 29.061 29.460 0.104 0.000 1.132 18 W HN 0.342 nan 8.180 nan 0.000 0.601 19 L N 0.700 122.044 121.223 0.202 0.000 2.083 19 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 19 L C 2.007 178.810 176.870 -0.112 0.000 1.083 19 L CA 1.942 56.671 54.840 -0.186 0.000 0.752 19 L CB -0.582 41.483 42.059 0.011 0.000 0.899 19 L HN -0.059 nan 8.230 nan 0.000 0.433 20 L N -0.226 120.992 121.223 -0.009 0.000 2.042 20 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 20 L C 2.909 179.780 176.870 0.002 0.000 1.076 20 L CA 2.026 56.855 54.840 -0.019 0.000 0.749 20 L CB -0.544 41.491 42.059 -0.039 0.000 0.893 20 L HN 0.451 nan 8.230 nan 0.000 0.432 21 R N -0.032 120.451 120.500 -0.029 0.000 2.093 21 R HA 0.012 4.350 4.340 -0.002 0.000 0.224 21 R C 2.260 178.671 176.300 0.186 0.000 1.101 21 R CA 1.008 57.137 56.100 0.048 0.000 0.979 21 R CB -0.629 29.517 30.300 -0.257 0.000 0.877 21 R HN 0.168 nan 8.270 nan 0.000 0.441 22 A N 1.789 124.681 122.820 0.120 0.000 1.933 22 A HA -0.009 4.310 4.320 -0.002 0.000 0.218 22 A C 2.501 180.090 177.584 0.008 0.000 1.175 22 A CA 1.637 53.755 52.037 0.136 0.000 0.628 22 A CB -0.642 18.334 19.000 -0.040 0.000 0.814 22 A HN 0.538 nan 8.150 nan 0.000 0.444 23 A N -1.392 121.405 122.820 -0.038 0.000 1.898 23 A HA -0.098 4.220 4.320 -0.002 0.000 0.216 23 A C 1.966 179.595 177.584 0.076 0.000 1.181 23 A CA 1.538 53.568 52.037 -0.012 0.000 0.620 23 A CB -0.914 18.072 19.000 -0.023 0.000 0.819 23 A HN 0.899 nan 8.150 nan 0.000 0.442 24 W N 0.918 122.177 121.300 -0.068 0.000 2.335 24 W HA -0.189 4.469 4.660 -0.002 0.000 0.311 24 W C 1.680 178.175 176.519 -0.040 0.000 1.213 24 W CA 1.946 59.257 57.345 -0.057 0.000 1.274 24 W CB -0.533 28.882 29.460 -0.075 0.000 1.148 24 W HN 0.235 nan 8.180 nan 0.000 0.498 25 L N 0.699 121.785 121.223 -0.228 0.000 2.017 25 L HA -0.190 4.148 4.340 -0.002 0.000 0.208 25 L C 2.780 179.488 176.870 -0.270 0.000 1.073 25 L CA 1.520 56.079 54.840 -0.469 0.000 0.745 25 L CB -1.539 40.381 42.059 -0.231 0.000 0.894 25 L HN 0.132 nan 8.230 nan 0.000 0.432 26 A N -0.483 122.261 122.820 -0.127 0.000 1.948 26 A HA -0.286 4.033 4.320 -0.002 0.000 0.220 26 A C 2.205 179.741 177.584 -0.081 0.000 1.177 26 A CA 1.852 53.842 52.037 -0.079 0.000 0.636 26 A CB -0.465 18.510 19.000 -0.041 0.000 0.815 26 A HN 0.510 nan 8.150 nan 0.000 0.449 27 Q N -1.220 118.522 119.800 -0.097 0.000 2.137 27 Q HA -0.108 4.230 4.340 -0.002 0.000 0.198 27 Q C 2.020 177.945 176.000 -0.126 0.000 0.960 27 Q CA 0.974 56.732 55.803 -0.076 0.000 0.847 27 Q CB -0.074 28.649 28.738 -0.027 0.000 0.915 27 Q HN 0.564 nan 8.270 nan 0.000 0.448 28 E N 0.808 120.851 120.200 -0.263 0.000 2.058 28 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 28 E C 2.028 178.535 176.600 -0.155 0.000 0.997 28 E CA 1.007 57.233 56.400 -0.291 0.000 0.801 28 E CB -0.136 29.234 29.700 -0.551 0.000 0.746 28 E HN 0.371 nan 8.360 nan 0.000 0.450 29 L N 0.202 121.371 121.223 -0.090 0.000 2.056 29 L HA -0.141 4.197 4.340 -0.002 0.000 0.207 29 L C 2.573 179.531 176.870 0.146 0.000 1.078 29 L CA 0.724 55.632 54.840 0.113 0.000 0.749 29 L CB -0.348 41.768 42.059 0.095 0.000 0.901 29 L HN 0.107 nan 8.230 nan 0.000 0.433 30 L N -0.450 120.799 121.223 0.043 0.000 2.291 30 L HA -0.125 4.214 4.340 -0.002 0.000 0.214 30 L C 2.645 179.515 176.870 -0.000 0.000 1.120 30 L CA 1.121 55.985 54.840 0.041 0.000 0.799 30 L CB -0.374 41.693 42.059 0.013 0.000 0.925 30 L HN 0.374 nan 8.230 nan 0.000 0.446 31 S N -2.861 112.813 115.700 -0.044 0.000 2.527 31 S HA -0.111 4.358 4.470 -0.002 0.000 0.222 31 S C 1.725 176.251 174.600 -0.123 0.000 0.985 31 S CA 0.958 59.117 58.200 -0.067 0.000 0.921 31 S CB -0.016 63.144 63.200 -0.067 0.000 0.772 31 S HN 0.395 nan 8.310 nan 0.000 0.529 32 T N -1.031 113.404 114.554 -0.197 0.000 2.975 32 T HA 0.396 4.745 4.350 -0.002 0.000 0.257 32 T C -0.251 174.086 174.700 -0.604 0.000 1.003 32 T CA -0.271 61.573 62.100 -0.427 0.000 0.932 32 T CB -0.090 68.410 68.868 -0.614 0.000 1.087 32 T HN 0.308 nan 8.240 nan 0.000 0.512 33 F N 1.253 121.178 119.950 -0.042 0.000 2.835 33 F HA 0.529 5.055 4.527 -0.003 0.000 0.342 33 F C 1.819 177.602 175.800 -0.028 0.000 1.202 33 F CA -0.689 57.291 58.000 -0.034 0.000 1.240 33 F CB 0.267 39.244 39.000 -0.038 0.000 1.005 33 F HN 0.010 nan 8.300 nan 0.000 0.507 34 S N 0.322 116.073 115.700 0.086 0.000 2.392 34 S HA -0.237 4.232 4.470 -0.002 0.000 0.225 34 S C 1.535 176.169 174.600 0.056 0.000 1.041 34 S CA 2.116 60.348 58.200 0.054 0.000 1.100 34 S CB -0.222 62.987 63.200 0.016 0.000 1.029 34 S HN 0.437 nan 8.310 nan 0.000 0.424 35 D N 0.992 121.421 120.400 0.048 0.000 2.384 35 D HA -0.045 4.593 4.640 -0.002 0.000 0.222 35 D C 0.698 177.031 176.300 0.055 0.000 0.976 35 D CA 0.931 54.955 54.000 0.041 0.000 0.915 35 D CB -0.347 40.471 40.800 0.029 0.000 0.896 35 D HN 0.534 nan 8.370 nan 0.000 0.523 36 D N -0.275 120.179 120.400 0.091 0.000 2.716 36 D HA 0.125 4.764 4.640 -0.002 0.000 0.273 36 D C 0.750 177.072 176.300 0.037 0.000 1.024 36 D CA -0.084 53.965 54.000 0.082 0.000 0.944 36 D CB 0.373 41.264 40.800 0.152 0.000 1.186 36 D HN 0.021 nan 8.370 nan 0.000 0.485 37 L N 0.855 122.108 121.223 0.050 0.000 2.452 37 L HA 0.384 4.722 4.340 -0.002 0.000 0.267 37 L C 1.530 178.404 176.870 0.007 0.000 1.188 37 L CA -0.047 54.791 54.840 -0.004 0.000 0.821 37 L CB 0.960 43.021 42.059 0.003 0.000 1.102 37 L HN 0.173 nan 8.230 nan 0.000 0.470 38 G N 1.344 110.139 108.800 -0.008 0.000 2.944 38 G HA2 0.130 4.088 3.960 -0.002 0.000 0.220 38 G HA3 0.130 4.088 3.960 -0.002 0.000 0.220 38 G C 0.152 175.052 174.900 -0.001 0.000 1.100 38 G CA 0.088 45.187 45.100 -0.002 0.000 0.780 38 G HN 0.541 nan 8.290 nan 0.000 0.539 39 K N -0.044 120.352 120.400 -0.006 0.000 2.633 39 K HA 0.287 4.606 4.320 -0.002 0.000 0.268 39 K C -2.141 174.454 176.600 -0.010 0.000 1.005 39 K CA -0.464 55.822 56.287 -0.003 0.000 0.976 39 K CB 1.716 34.215 32.500 -0.002 0.000 1.372 39 K HN -0.127 nan 8.250 nan 0.000 0.420 40 V N 3.064 122.975 119.914 -0.005 0.000 2.357 40 V HA 0.393 4.512 4.120 -0.002 0.000 0.284 40 V C -0.316 175.778 176.094 0.000 0.000 1.018 40 V CA -0.576 61.717 62.300 -0.011 0.000 0.841 40 V CB 1.547 33.362 31.823 -0.013 0.000 0.991 40 V HN 0.738 nan 8.190 nan 0.000 0.437 41 S N 5.804 121.507 115.700 0.005 0.000 2.565 41 S HA 0.699 5.167 4.470 -0.002 0.000 0.290 41 S C -0.427 174.201 174.600 0.047 0.000 1.150 41 S CA -0.576 57.639 58.200 0.025 0.000 1.058 41 S CB 1.284 64.500 63.200 0.026 0.000 1.032 41 S HN 0.517 nan 8.310 nan 0.000 0.510 42 L N 2.573 123.844 121.223 0.080 0.000 2.298 42 L HA 0.486 4.825 4.340 -0.002 0.000 0.284 42 L C 0.124 177.138 176.870 0.241 0.000 1.013 42 L CA -0.222 54.712 54.840 0.156 0.000 0.824 42 L CB 1.133 43.252 42.059 0.101 0.000 1.221 42 L HN 0.640 nan 8.230 nan 0.000 0.418 43 E N 6.551 126.911 120.200 0.266 0.000 2.102 43 E HA 0.348 4.696 4.350 -0.002 0.000 0.263 43 E C -2.437 174.173 176.600 0.017 0.000 0.894 43 E CA -1.975 54.512 56.400 0.145 0.000 0.746 43 E CB 1.763 31.505 29.700 0.070 0.000 1.129 43 E HN 0.248 nan 8.360 nan 0.000 0.416 44 P HA 0.157 nan 4.420 nan 0.000 0.271 44 P C -1.084 176.028 177.300 -0.313 0.000 1.216 44 P CA 0.039 62.821 63.100 -0.529 0.000 0.776 44 P CB 1.597 33.135 31.700 -0.270 0.000 0.881 45 A N 2.701 125.304 122.820 -0.361 0.000 2.529 45 A HA 0.878 5.197 4.320 -0.002 0.000 0.296 45 A C -0.373 177.108 177.584 -0.171 0.000 1.205 45 A CA -0.326 51.604 52.037 -0.177 0.000 0.671 45 A CB 1.160 20.105 19.000 -0.091 0.000 1.301 45 A HN 0.583 nan 8.150 nan 0.000 0.450 46 T N -3.962 110.529 114.554 -0.105 0.000 2.716 46 T HA 0.664 5.012 4.350 -0.002 0.000 0.286 46 T C 0.779 175.438 174.700 -0.069 0.000 1.052 46 T CA 0.088 62.124 62.100 -0.106 0.000 1.024 46 T CB 1.014 69.829 68.868 -0.087 0.000 1.349 46 T HN 2.596 nan 8.240 nan 0.000 0.525 47 G N -0.508 108.247 108.800 -0.076 0.000 2.160 47 G HA2 0.236 4.195 3.960 -0.002 0.000 0.244 47 G HA3 0.236 4.195 3.960 -0.002 0.000 0.244 47 G C 1.159 176.047 174.900 -0.020 0.000 1.022 47 G CA 0.573 45.650 45.100 -0.038 0.000 0.741 47 G HN 2.420 nan 8.290 nan 0.000 0.508 48 G N -1.350 107.384 108.800 -0.111 0.000 2.225 48 G HA2 0.150 4.108 3.960 -0.002 0.000 0.267 48 G HA3 0.150 4.108 3.960 -0.002 0.000 0.267 48 G C 0.847 175.878 174.900 0.218 0.000 1.024 48 G CA 1.204 46.231 45.100 -0.120 0.000 0.784 48 G HN 2.332 nan 8.290 nan 0.000 0.507 49 A N -0.790 122.150 122.820 0.200 0.000 2.332 49 A HA 0.783 5.102 4.320 -0.002 0.000 0.258 49 A C -0.283 177.691 177.584 0.649 0.000 1.087 49 A CA 0.251 52.488 52.037 0.332 0.000 0.802 49 A CB 0.724 19.829 19.000 0.175 0.000 1.042 49 A HN 1.498 nan 8.150 nan 0.000 0.489 50 F N 0.831 121.034 119.950 0.422 0.000 3.588 50 F HA 0.406 4.931 4.527 -0.003 0.000 0.396 50 F C -0.505 175.528 175.800 0.388 0.000 1.213 50 F CA -0.122 58.177 58.000 0.497 0.000 1.387 50 F CB 0.822 40.225 39.000 0.673 0.000 2.059 50 F HN 0.672 nan 8.300 nan 0.000 0.754 51 R N 6.042 126.527 120.500 -0.024 0.000 2.575 51 R HA 0.736 5.074 4.340 -0.002 0.000 0.293 51 R C -1.590 174.655 176.300 -0.092 0.000 0.983 51 R CA -0.636 55.468 56.100 0.007 0.000 0.887 51 R CB 1.499 31.828 30.300 0.049 0.000 1.184 51 R HN 0.582 nan 8.270 nan 0.000 0.445 52 I N 4.442 125.007 120.570 -0.009 0.000 2.359 52 I HA 0.230 4.398 4.170 -0.002 0.000 0.284 52 I C 0.221 176.348 176.117 0.015 0.000 1.018 52 I CA -0.678 60.602 61.300 -0.033 0.000 1.173 52 I CB 1.737 39.717 38.000 -0.033 0.000 1.326 52 I HN 0.642 nan 8.210 nan 0.000 0.462 53 T N 1.880 116.430 114.554 -0.008 0.000 2.929 53 T HA 0.460 4.809 4.350 -0.002 0.000 0.284 53 T C -0.488 174.197 174.700 -0.024 0.000 1.014 53 T CA -0.730 61.366 62.100 -0.006 0.000 1.051 53 T CB 1.936 70.800 68.868 -0.006 0.000 1.028 53 T HN 0.626 nan 8.240 nan 0.000 0.485 54 C N 3.331 122.614 119.300 -0.029 0.000 2.344 54 C HA 0.532 4.990 4.460 -0.002 0.000 0.326 54 C C 0.055 175.018 174.990 -0.044 0.000 1.201 54 C CA -0.205 58.782 59.018 -0.052 0.000 1.410 54 C CB -1.324 26.372 27.740 -0.074 0.000 2.070 54 C HN 1.088 nan 8.230 nan 0.000 0.445 55 D N 3.742 124.118 120.400 -0.042 0.000 2.911 55 D HA -0.134 4.505 4.640 -0.002 0.000 0.227 55 D C 1.210 177.496 176.300 -0.023 0.000 1.164 55 D CA 2.703 56.683 54.000 -0.033 0.000 0.782 55 D CB -1.117 39.660 40.800 -0.038 0.000 1.094 55 D HN 1.672 nan 8.370 nan 0.000 0.425 56 G N -2.667 106.122 108.800 -0.019 0.000 2.308 56 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.221 56 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.221 56 G C 0.370 175.263 174.900 -0.011 0.000 1.032 56 G CA -0.032 45.060 45.100 -0.013 0.000 0.623 56 G HN 0.710 nan 8.290 nan 0.000 0.506 57 V N 2.880 122.785 119.914 -0.014 0.000 2.479 57 V HA 0.372 4.490 4.120 -0.002 0.000 0.281 57 V C 0.934 177.026 176.094 -0.004 0.000 1.031 57 V CA 0.313 62.606 62.300 -0.010 0.000 1.038 57 V CB 1.438 33.252 31.823 -0.014 0.000 0.981 57 V HN 0.581 nan 8.190 nan 0.000 0.478 58 Q N 4.345 124.146 119.800 0.002 0.000 2.313 58 Q HA 0.269 4.607 4.340 -0.002 0.000 0.266 58 Q C 0.607 176.626 176.000 0.030 0.000 0.989 58 Q CA 0.003 55.814 55.803 0.014 0.000 0.890 58 Q CB 0.628 29.368 28.738 0.004 0.000 1.200 58 Q HN 0.870 nan 8.270 nan 0.000 0.396 59 I N 1.118 121.730 120.570 0.071 0.000 4.338 59 I HA 0.479 4.648 4.170 -0.002 0.000 0.329 59 I C -0.683 175.592 176.117 0.263 0.000 1.378 59 I CA -0.650 60.720 61.300 0.116 0.000 1.170 59 I CB 0.607 38.660 38.000 0.089 0.000 1.206 59 I HN 0.517 nan 8.210 nan 0.000 0.432 60 W N 2.355 123.651 121.300 -0.007 0.000 3.700 60 W HA 0.418 5.075 4.660 -0.004 0.000 0.279 60 W C -2.356 174.177 176.519 0.023 0.000 1.270 60 W CA -0.383 56.974 57.345 0.020 0.000 1.216 60 W CB 1.647 31.133 29.460 0.043 0.000 1.292 60 W HN 0.015 nan 8.180 nan 0.000 0.557 61 E N 5.458 125.382 120.200 -0.460 0.000 2.428 61 E HA 0.147 4.495 4.350 -0.002 0.000 0.307 61 E C 0.634 177.056 176.600 -0.296 0.000 0.902 61 E CA -0.278 56.031 56.400 -0.151 0.000 0.799 61 E CB 1.688 31.327 29.700 -0.102 0.000 1.351 61 E HN 0.743 nan 8.360 nan 0.000 0.392 62 R N 3.453 124.001 120.500 0.080 0.000 2.248 62 R HA -0.287 4.052 4.340 -0.002 0.000 0.236 62 R C 1.378 177.593 176.300 -0.143 0.000 1.111 62 R CA 3.007 59.121 56.100 0.022 0.000 0.894 62 R CB -0.023 30.364 30.300 0.147 0.000 0.905 62 R HN 0.427 nan 8.270 nan 0.000 0.426 63 K N -0.673 119.688 120.400 -0.065 0.000 2.113 63 K HA -0.176 4.142 4.320 -0.002 0.000 0.208 63 K C 2.071 178.592 176.600 -0.131 0.000 1.047 63 K CA 1.755 57.997 56.287 -0.074 0.000 0.928 63 K CB -0.178 32.308 32.500 -0.022 0.000 0.716 63 K HN 0.408 nan 8.250 nan 0.000 0.446 64 A N 1.103 123.812 122.820 -0.185 0.000 1.935 64 A HA -0.088 4.230 4.320 -0.002 0.000 0.214 64 A C 1.230 178.626 177.584 -0.314 0.000 1.178 64 A CA 1.239 53.149 52.037 -0.213 0.000 0.640 64 A CB 0.111 18.994 19.000 -0.195 0.000 0.825 64 A HN 0.149 nan 8.150 nan 0.000 0.447 65 D N -1.195 118.882 120.400 -0.539 0.000 2.363 65 D HA 0.280 4.918 4.640 -0.002 0.000 0.214 65 D C 0.984 177.010 176.300 -0.457 0.000 1.093 65 D CA 0.840 54.411 54.000 -0.715 0.000 0.837 65 D CB 0.389 40.163 40.800 -1.710 0.000 0.948 65 D HN 0.545 nan 8.370 nan 0.000 0.507 66 G N 0.652 109.283 108.800 -0.282 0.000 2.149 66 G HA2 -0.073 3.885 3.960 -0.002 0.000 0.235 66 G HA3 -0.073 3.885 3.960 -0.002 0.000 0.235 66 G C 0.761 175.596 174.900 -0.108 0.000 1.018 66 G CA 0.190 45.206 45.100 -0.139 0.000 0.728 66 G HN 0.789 nan 8.290 nan 0.000 0.508 67 G N -1.401 107.306 108.800 -0.156 0.000 2.250 67 G HA2 0.384 4.342 3.960 -0.002 0.000 0.189 67 G HA3 0.384 4.342 3.960 -0.002 0.000 0.189 67 G C -0.389 174.489 174.900 -0.036 0.000 1.298 67 G CA -0.086 44.780 45.100 -0.390 0.000 1.246 67 G HN 1.144 nan 8.290 nan 0.000 0.513 68 F N 3.255 123.392 119.950 0.312 0.000 2.425 68 F HA 0.665 5.190 4.527 -0.004 0.000 0.331 68 F C -1.427 174.267 175.800 -0.177 0.000 1.085 68 F CA -2.110 55.931 58.000 0.068 0.000 1.028 68 F CB 1.393 40.179 39.000 -0.356 0.000 1.177 68 F HN 0.325 nan 8.300 nan 0.000 0.487 69 P HA 0.176 nan 4.420 nan 0.000 0.276 69 P C -0.926 176.194 177.300 -0.300 0.000 1.244 69 P CA -0.459 62.007 63.100 -1.057 0.000 0.801 69 P CB 1.112 31.826 31.700 -1.643 0.000 1.006 70 E N 0.412 120.518 120.200 -0.156 0.000 2.374 70 E HA 0.248 4.597 4.350 -0.002 0.000 0.260 70 E C 1.318 177.874 176.600 -0.073 0.000 1.101 70 E CA -0.567 55.832 56.400 -0.000 0.000 0.907 70 E CB 0.529 30.248 29.700 0.032 0.000 1.014 70 E HN 0.424 nan 8.360 nan 0.000 0.427 71 A N 2.995 125.800 122.820 -0.025 0.000 1.883 71 A HA -0.277 4.041 4.320 -0.002 0.000 0.217 71 A C 2.033 179.546 177.584 -0.118 0.000 1.186 71 A CA 2.233 54.155 52.037 -0.191 0.000 0.624 71 A CB -0.598 18.309 19.000 -0.156 0.000 0.822 71 A HN 0.752 nan 8.150 nan 0.000 0.444 72 K N -0.418 119.955 120.400 -0.044 0.000 2.147 72 K HA -0.052 4.267 4.320 -0.002 0.000 0.205 72 K C 1.509 178.105 176.600 -0.007 0.000 1.049 72 K CA 1.666 57.939 56.287 -0.022 0.000 0.936 72 K CB -0.493 32.007 32.500 0.001 0.000 0.722 72 K HN 0.200 nan 8.250 nan 0.000 0.446 73 V N 1.414 121.321 119.914 -0.013 0.000 2.453 73 V HA -0.184 3.935 4.120 -0.002 0.000 0.247 73 V C 2.282 178.382 176.094 0.010 0.000 1.048 73 V CA 1.225 63.536 62.300 0.019 0.000 1.049 73 V CB -0.428 31.422 31.823 0.046 0.000 0.672 73 V HN 0.292 nan 8.190 nan 0.000 0.457 74 L N 0.132 121.313 121.223 -0.069 0.000 2.056 74 L HA -0.097 4.242 4.340 -0.002 0.000 0.207 74 L C 2.420 179.304 176.870 0.024 0.000 1.078 74 L CA 1.880 56.685 54.840 -0.059 0.000 0.749 74 L CB -0.621 41.340 42.059 -0.163 0.000 0.901 74 L HN 0.192 nan 8.230 nan 0.000 0.433 75 K N -0.800 119.632 120.400 0.052 0.000 2.063 75 K HA -0.235 4.083 4.320 -0.002 0.000 0.208 75 K C 2.061 178.794 176.600 0.222 0.000 1.048 75 K CA 2.008 58.420 56.287 0.207 0.000 0.928 75 K CB -0.281 32.270 32.500 0.084 0.000 0.713 75 K HN 0.515 nan 8.250 nan 0.000 0.442 76 Q N 0.451 120.320 119.800 0.115 0.000 2.020 76 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 76 Q C 2.212 178.265 176.000 0.088 0.000 0.982 76 Q CA 1.363 57.227 55.803 0.101 0.000 0.838 76 Q CB -0.139 28.641 28.738 0.070 0.000 0.899 76 Q HN 0.263 nan 8.270 nan 0.000 0.423 77 R N 0.049 120.593 120.500 0.073 0.000 2.091 77 R HA -0.137 4.202 4.340 -0.002 0.000 0.238 77 R C 2.300 178.600 176.300 0.000 0.000 1.136 77 R CA 1.540 57.672 56.100 0.053 0.000 0.959 77 R CB -0.553 29.798 30.300 0.086 0.000 0.856 77 R HN 0.145 nan 8.270 nan 0.000 0.437 78 V N 1.431 121.317 119.914 -0.047 0.000 2.548 78 V HA -0.193 3.925 4.120 -0.002 0.000 0.249 78 V C 2.626 178.575 176.094 -0.242 0.000 1.055 78 V CA 1.496 63.665 62.300 -0.219 0.000 1.065 78 V CB -0.630 30.925 31.823 -0.447 0.000 0.681 78 V HN 0.326 nan 8.190 nan 0.000 0.462 79 R N 0.642 121.124 120.500 -0.031 0.000 2.062 79 R HA -0.178 4.160 4.340 -0.002 0.000 0.231 79 R C 1.863 178.181 176.300 0.030 0.000 1.136 79 R CA 2.130 58.285 56.100 0.091 0.000 0.948 79 R CB -0.771 29.680 30.300 0.251 0.000 0.845 79 R HN 0.406 nan 8.270 nan 0.000 0.430 80 D N 0.720 121.140 120.400 0.032 0.000 2.271 80 D HA -0.165 4.474 4.640 -0.002 0.000 0.207 80 D C 1.973 178.271 176.300 -0.003 0.000 0.983 80 D CA 0.942 54.955 54.000 0.020 0.000 0.878 80 D CB 0.089 40.905 40.800 0.027 0.000 0.920 80 D HN 0.340 nan 8.370 nan 0.000 0.479 81 Q N -0.354 119.426 119.800 -0.032 0.000 2.107 81 Q HA 0.061 4.400 4.340 -0.002 0.000 0.195 81 Q C 2.441 178.407 176.000 -0.056 0.000 0.964 81 Q CA 0.634 56.407 55.803 -0.049 0.000 0.833 81 Q CB 0.188 28.879 28.738 -0.078 0.000 0.910 81 Q HN 0.486 nan 8.270 nan 0.000 0.465 82 I N -3.088 117.429 120.570 -0.087 0.000 3.968 82 I HA 0.290 4.459 4.170 -0.002 0.000 0.328 82 I C -0.197 175.906 176.117 -0.024 0.000 1.290 82 I CA 0.265 61.522 61.300 -0.073 0.000 1.163 82 I CB 0.689 38.610 38.000 -0.131 0.000 1.024 82 I HN -0.171 nan 8.210 nan 0.000 0.413 83 D N 1.400 121.802 120.400 0.003 0.000 3.595 83 D HA 0.139 4.778 4.640 -0.002 0.000 0.253 83 D C -1.798 174.530 176.300 0.047 0.000 1.395 83 D CA -1.121 52.903 54.000 0.040 0.000 0.820 83 D CB 0.843 41.696 40.800 0.088 0.000 1.431 83 D HN -0.030 nan 8.370 nan 0.000 0.690 84 P HA -0.214 nan 4.420 nan 0.000 0.215 84 P C 1.240 178.560 177.300 0.033 0.000 1.163 84 P CA 1.058 64.176 63.100 0.029 0.000 0.894 84 P CB 0.460 32.171 31.700 0.018 0.000 0.791 85 E N -0.771 119.446 120.200 0.028 0.000 2.501 85 E HA -0.128 4.221 4.350 -0.002 0.000 0.203 85 E C 1.172 177.789 176.600 0.028 0.000 1.072 85 E CA 0.039 56.453 56.400 0.025 0.000 0.885 85 E CB -0.192 29.520 29.700 0.020 0.000 0.813 85 E HN 0.114 nan 8.360 nan 0.000 0.556 86 R N 1.408 121.933 120.500 0.041 0.000 2.221 86 R HA 0.026 4.365 4.340 -0.002 0.000 0.327 86 R C -1.002 175.317 176.300 0.031 0.000 1.033 86 R CA -0.410 55.714 56.100 0.040 0.000 0.887 86 R CB 0.701 31.039 30.300 0.062 0.000 1.057 86 R HN -0.110 nan 8.270 nan 0.000 0.455 87 D N 4.970 125.379 120.400 0.015 0.000 2.352 87 D HA 0.026 4.665 4.640 -0.002 0.000 0.245 87 D C 0.619 176.914 176.300 -0.007 0.000 1.224 87 D CA -0.149 53.855 54.000 0.007 0.000 0.879 87 D CB 0.698 41.499 40.800 0.002 0.000 1.057 87 D HN 0.555 nan 8.370 nan 0.000 0.491 88 L N 3.940 125.158 121.223 -0.008 0.000 2.798 88 L HA 0.232 4.571 4.340 -0.002 0.000 0.254 88 L C 1.491 178.337 176.870 -0.039 0.000 1.176 88 L CA 0.018 54.835 54.840 -0.037 0.000 0.991 88 L CB -1.292 40.748 42.059 -0.032 0.000 1.225 88 L HN 0.690 nan 8.230 nan 0.000 0.420 89 G N 0.000 108.784 108.800 -0.027 0.000 5.446 89 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 89 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 89 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925