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 2qbf_1_O DATA FIRST_RESID 2 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.527 174.600 -0.121 0.000 1.055 2 S CA 0.000 58.152 58.200 -0.081 0.000 1.107 2 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 3 L N 3.227 124.391 121.223 -0.099 0.000 2.334 3 L HA 0.741 5.081 4.340 0.000 0.000 0.273 3 L C 0.146 176.969 176.870 -0.078 0.000 1.013 3 L CA -0.259 54.512 54.840 -0.115 0.000 0.816 3 L CB 1.604 43.611 42.059 -0.086 0.000 1.278 3 L HN 0.677 nan 8.230 nan 0.000 0.431 4 S N 0.824 116.479 115.700 -0.076 0.000 2.552 4 S HA 0.026 4.496 4.470 0.000 0.000 0.289 4 S C 1.316 175.901 174.600 -0.025 0.000 1.304 4 S CA 0.194 58.368 58.200 -0.043 0.000 1.063 4 S CB 0.340 63.521 63.200 -0.031 0.000 0.848 4 S HN 0.877 nan 8.310 nan 0.000 0.499 5 T N -0.035 114.509 114.554 -0.018 0.000 2.803 5 T HA -0.205 4.145 4.350 0.000 0.000 0.269 5 T C 1.388 176.088 174.700 -0.001 0.000 1.052 5 T CA 1.481 63.576 62.100 -0.009 0.000 1.136 5 T CB -0.583 68.281 68.868 -0.007 0.000 0.864 5 T HN 0.811 nan 8.240 nan 0.000 0.467 6 E N 1.593 121.793 120.200 -0.000 0.000 2.008 6 E HA -0.032 4.318 4.350 0.000 0.000 0.191 6 E C 2.634 179.242 176.600 0.013 0.000 0.986 6 E CA 0.902 57.306 56.400 0.007 0.000 0.807 6 E CB -0.476 29.228 29.700 0.007 0.000 0.766 6 E HN 0.553 nan 8.360 nan 0.000 0.450 7 A N 0.567 123.393 122.820 0.011 0.000 2.042 7 A HA -0.219 4.101 4.320 0.000 0.000 0.222 7 A C 2.296 179.895 177.584 0.025 0.000 1.167 7 A CA 2.200 54.250 52.037 0.021 0.000 0.649 7 A CB -0.946 18.061 19.000 0.012 0.000 0.809 7 A HN 0.368 nan 8.150 nan 0.000 0.457 8 T N -0.034 114.528 114.554 0.013 0.000 2.612 8 T HA 0.043 4.393 4.350 0.000 0.000 0.259 8 T C 2.340 177.059 174.700 0.032 0.000 1.065 8 T CA 1.755 63.864 62.100 0.016 0.000 1.167 8 T CB -0.644 68.226 68.868 0.004 0.000 0.863 8 T HN 0.645 nan 8.240 nan 0.000 0.407 9 A N 1.645 124.480 122.820 0.026 0.000 1.958 9 A HA -0.233 4.087 4.320 0.000 0.000 0.221 9 A C 2.130 179.739 177.584 0.043 0.000 1.178 9 A CA 2.509 54.564 52.037 0.031 0.000 0.642 9 A CB -0.674 18.338 19.000 0.021 0.000 0.816 9 A HN 0.448 nan 8.150 nan 0.000 0.453 10 K N 0.016 120.442 120.400 0.043 0.000 2.020 10 K HA -0.105 4.215 4.320 0.000 0.000 0.212 10 K C 1.717 178.369 176.600 0.088 0.000 1.050 10 K CA 2.053 58.371 56.287 0.052 0.000 0.929 10 K CB -0.530 31.999 32.500 0.048 0.000 0.714 10 K HN 0.480 nan 8.250 nan 0.000 0.443 11 I N 0.045 120.687 120.570 0.121 0.000 2.546 11 I HA -0.144 4.026 4.170 0.000 0.000 0.255 11 I C 1.169 177.440 176.117 0.257 0.000 1.163 11 I CA 0.591 62.030 61.300 0.231 0.000 1.457 11 I CB 0.228 38.329 38.000 0.168 0.000 1.092 11 I HN -0.010 nan 8.210 nan 0.000 0.434 12 V N 0.400 120.397 119.914 0.139 0.000 2.913 12 V HA -0.190 3.930 4.120 0.000 0.000 0.260 12 V C 2.252 178.412 176.094 0.110 0.000 1.098 12 V CA 1.861 64.231 62.300 0.117 0.000 1.121 12 V CB -0.604 31.259 31.823 0.067 0.000 0.714 12 V HN 0.433 nan 8.190 nan 0.000 0.487 13 S N -0.183 115.569 115.700 0.088 0.000 2.412 13 S HA -0.051 4.419 4.470 0.000 0.000 0.223 13 S C 1.789 176.383 174.600 -0.010 0.000 1.048 13 S CA 0.535 58.757 58.200 0.037 0.000 0.954 13 S CB -0.151 63.058 63.200 0.015 0.000 0.840 13 S HN 0.670 nan 8.310 nan 0.000 0.503 14 E N 0.415 120.585 120.200 -0.050 0.000 2.265 14 E HA -0.082 4.268 4.350 0.000 0.000 0.196 14 E C 0.610 176.845 176.600 -0.608 0.000 0.996 14 E CA 1.099 57.296 56.400 -0.339 0.000 0.832 14 E CB -0.144 29.281 29.700 -0.458 0.000 0.756 14 E HN 0.569 nan 8.360 nan 0.000 0.491 15 F N -0.684 119.271 119.950 0.008 0.000 2.819 15 F HA 0.252 4.779 4.527 0.000 0.000 0.325 15 F C 1.415 177.223 175.800 0.013 0.000 1.041 15 F CA -0.338 57.668 58.000 0.010 0.000 1.184 15 F CB 0.090 39.097 39.000 0.012 0.000 1.019 15 F HN -0.164 nan 8.300 nan 0.000 0.590 16 G N 1.255 110.162 108.800 0.179 0.000 2.491 16 G HA2 0.101 4.061 3.960 0.000 0.000 0.238 16 G HA3 0.101 4.061 3.960 0.000 0.000 0.238 16 G C 0.824 175.765 174.900 0.069 0.000 1.277 16 G CA -0.430 44.736 45.100 0.110 0.000 0.851 16 G HN 0.021 nan 8.290 nan 0.000 0.573 17 R N 1.185 121.722 120.500 0.061 0.000 2.316 17 R HA -0.075 4.265 4.340 0.000 0.000 0.232 17 R C 1.053 177.369 176.300 0.027 0.000 1.137 17 R CA 1.738 57.864 56.100 0.042 0.000 1.012 17 R CB -0.400 29.924 30.300 0.041 0.000 0.859 17 R HN 0.917 nan 8.270 nan 0.000 0.474 18 D N -3.903 116.513 120.400 0.027 0.000 1.641 18 D HA 0.009 4.649 4.640 0.000 0.000 0.373 18 D C -0.241 176.069 176.300 0.017 0.000 1.373 18 D CA 0.337 54.347 54.000 0.016 0.000 0.662 18 D CB -0.361 40.447 40.800 0.014 0.000 3.191 18 D HN 0.053 nan 8.370 nan 0.000 0.201 19 A N -0.190 122.643 122.820 0.022 0.000 2.522 19 A HA 0.548 4.868 4.320 0.000 0.000 0.294 19 A C -0.141 177.456 177.584 0.021 0.000 1.001 19 A CA 0.571 52.621 52.037 0.021 0.000 0.642 19 A CB 0.475 19.484 19.000 0.014 0.000 1.326 19 A HN 0.456 nan 8.150 nan 0.000 0.435 20 N N -0.364 118.349 118.700 0.021 0.000 2.946 20 N HA -0.193 4.547 4.740 0.000 0.000 0.228 20 N C -0.093 175.429 175.510 0.021 0.000 0.873 20 N CA 2.428 55.489 53.050 0.018 0.000 1.029 20 N CB -0.791 37.704 38.487 0.014 0.000 1.047 20 N HN 1.178 nan 8.380 nan 0.000 0.612 21 D N -0.798 119.617 120.400 0.026 0.000 2.193 21 D HA 0.288 4.928 4.640 0.000 0.000 0.244 21 D C 0.408 176.729 176.300 0.034 0.000 1.064 21 D CA 0.510 54.527 54.000 0.029 0.000 0.845 21 D CB 1.175 41.993 40.800 0.032 0.000 1.148 21 D HN 0.310 nan 8.370 nan 0.000 0.464 22 T N -1.031 113.541 114.554 0.030 0.000 3.170 22 T HA 0.309 4.659 4.350 0.000 0.000 0.288 22 T C 1.344 176.061 174.700 0.028 0.000 0.992 22 T CA -0.049 62.069 62.100 0.030 0.000 0.909 22 T CB 0.448 69.329 68.868 0.022 0.000 1.133 22 T HN 0.429 nan 8.240 nan 0.000 0.530 23 G N 1.296 110.114 108.800 0.031 0.000 2.744 23 G HA2 0.171 4.131 3.960 0.000 0.000 0.211 23 G HA3 0.171 4.131 3.960 0.000 0.000 0.211 23 G C 0.609 175.537 174.900 0.046 0.000 1.146 23 G CA 0.058 45.177 45.100 0.030 0.000 0.787 23 G HN 0.574 nan 8.290 nan 0.000 0.534 24 S N 0.867 116.600 115.700 0.056 0.000 2.626 24 S HA 0.049 4.519 4.470 0.000 0.000 0.303 24 S C 1.929 176.577 174.600 0.080 0.000 1.256 24 S CA 0.744 58.987 58.200 0.073 0.000 1.069 24 S CB 0.372 63.619 63.200 0.078 0.000 0.807 24 S HN 0.293 nan 8.310 nan 0.000 0.500 25 T N 5.363 119.982 114.554 0.108 0.000 2.624 25 T HA -0.192 4.158 4.350 0.000 0.000 0.268 25 T C 1.488 176.238 174.700 0.083 0.000 1.041 25 T CA 2.214 64.390 62.100 0.126 0.000 1.159 25 T CB -0.644 68.340 68.868 0.194 0.000 0.863 25 T HN 0.805 nan 8.240 nan 0.000 0.434 26 E N 0.776 121.027 120.200 0.085 0.000 2.086 26 E HA -0.117 4.233 4.350 0.000 0.000 0.200 26 E C 2.342 178.946 176.600 0.007 0.000 1.012 26 E CA 0.981 57.422 56.400 0.069 0.000 0.812 26 E CB -0.972 28.811 29.700 0.139 0.000 0.743 26 E HN 0.273 nan 8.360 nan 0.000 0.453 27 V N 1.188 121.133 119.914 0.052 0.000 2.219 27 V HA -0.378 3.742 4.120 0.000 0.000 0.248 27 V C 2.344 178.408 176.094 -0.050 0.000 1.053 27 V CA 2.321 64.633 62.300 0.020 0.000 1.009 27 V CB -0.802 31.060 31.823 0.063 0.000 0.636 27 V HN 0.318 nan 8.190 nan 0.000 0.445 28 Q N -0.471 119.322 119.800 -0.011 0.000 2.047 28 Q HA -0.261 4.079 4.340 0.000 0.000 0.211 28 Q C 2.310 178.279 176.000 -0.050 0.000 1.005 28 Q CA 2.589 58.380 55.803 -0.018 0.000 0.866 28 Q CB -0.723 28.020 28.738 0.008 0.000 0.938 28 Q HN 0.572 nan 8.270 nan 0.000 0.414 29 V N 1.182 121.068 119.914 -0.046 0.000 2.250 29 V HA -0.367 3.753 4.120 0.000 0.000 0.250 29 V C 2.374 178.377 176.094 -0.151 0.000 1.060 29 V CA 2.147 64.407 62.300 -0.066 0.000 1.030 29 V CB -1.269 30.528 31.823 -0.044 0.000 0.643 29 V HN 0.494 nan 8.190 nan 0.000 0.445 30 A N -0.590 122.057 122.820 -0.290 0.000 1.865 30 A HA -0.199 4.121 4.320 0.000 0.000 0.217 30 A C 2.271 179.687 177.584 -0.279 0.000 1.191 30 A CA 2.126 53.867 52.037 -0.493 0.000 0.623 30 A CB -0.673 17.630 19.000 -1.161 0.000 0.826 30 A HN 0.481 nan 8.150 nan 0.000 0.444 31 L N -0.672 120.438 121.223 -0.189 0.000 2.013 31 L HA -0.221 4.119 4.340 0.000 0.000 0.212 31 L C 2.571 179.403 176.870 -0.064 0.000 1.073 31 L CA 1.025 55.809 54.840 -0.093 0.000 0.753 31 L CB -0.376 41.651 42.059 -0.052 0.000 0.890 31 L HN 0.338 nan 8.230 nan 0.000 0.432 32 L N -0.562 120.627 121.223 -0.057 0.000 2.017 32 L HA -0.213 4.127 4.340 0.000 0.000 0.208 32 L C 2.643 179.501 176.870 -0.019 0.000 1.073 32 L CA 2.240 57.064 54.840 -0.027 0.000 0.745 32 L CB -1.813 40.235 42.059 -0.018 0.000 0.894 32 L HN 0.333 nan 8.230 nan 0.000 0.432 33 T N 0.221 114.748 114.554 -0.044 0.000 2.778 33 T HA -0.210 4.140 4.350 0.000 0.000 0.269 33 T C 1.970 176.671 174.700 0.000 0.000 1.050 33 T CA 1.258 63.341 62.100 -0.028 0.000 1.137 33 T CB -0.293 68.537 68.868 -0.064 0.000 0.860 33 T HN 0.439 nan 8.240 nan 0.000 0.468 34 A N 1.849 124.662 122.820 -0.012 0.000 1.834 34 A HA -0.234 4.086 4.320 0.000 0.000 0.216 34 A C 2.333 179.956 177.584 0.065 0.000 1.203 34 A CA 1.934 53.984 52.037 0.023 0.000 0.621 34 A CB -0.921 18.079 19.000 -0.001 0.000 0.841 34 A HN 0.522 nan 8.150 nan 0.000 0.446 35 Q N -0.427 119.393 119.800 0.034 0.000 2.096 35 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 35 Q C 2.010 178.084 176.000 0.123 0.000 0.982 35 Q CA 1.571 57.406 55.803 0.053 0.000 0.850 35 Q CB -0.370 28.377 28.738 0.015 0.000 0.901 35 Q HN 0.623 nan 8.270 nan 0.000 0.422 36 I N 1.209 121.835 120.570 0.094 0.000 2.151 36 I HA -0.311 3.859 4.170 0.000 0.000 0.243 36 I C 1.556 177.750 176.117 0.128 0.000 1.080 36 I CA 1.753 63.117 61.300 0.107 0.000 1.339 36 I CB -1.179 36.856 38.000 0.060 0.000 1.039 36 I HN 0.371 nan 8.210 nan 0.000 0.409 37 N N -0.887 117.878 118.700 0.108 0.000 2.207 37 N HA -0.186 4.554 4.740 0.000 0.000 0.182 37 N C 2.037 177.623 175.510 0.125 0.000 1.020 37 N CA 0.439 53.549 53.050 0.099 0.000 0.858 37 N CB -0.197 38.331 38.487 0.070 0.000 0.991 37 N HN 0.391 nan 8.380 nan 0.000 0.427 38 H N 1.196 120.296 119.070 0.050 0.000 2.421 38 H HA -0.018 4.538 4.556 0.000 0.000 0.298 38 H C 1.853 177.217 175.328 0.059 0.000 1.087 38 H CA 1.056 57.129 56.048 0.041 0.000 1.330 38 H CB 0.063 29.839 29.762 0.023 0.000 1.388 38 H HN 0.121 nan 8.280 nan 0.000 0.526 39 L N 1.128 122.536 121.223 0.309 0.000 2.217 39 L HA -0.111 4.229 4.340 0.000 0.000 0.211 39 L C 2.744 179.792 176.870 0.296 0.000 1.107 39 L CA 0.931 55.948 54.840 0.296 0.000 0.783 39 L CB -0.429 41.857 42.059 0.379 0.000 0.919 39 L HN 0.246 nan 8.230 nan 0.000 0.442 40 Q N -0.718 119.229 119.800 0.245 0.000 2.217 40 Q HA -0.215 4.125 4.340 0.000 0.000 0.209 40 Q C 2.155 178.223 176.000 0.113 0.000 0.988 40 Q CA 1.605 57.530 55.803 0.204 0.000 0.878 40 Q CB -0.548 28.256 28.738 0.109 0.000 0.909 40 Q HN 0.652 nan 8.270 nan 0.000 0.424 41 G N 0.240 109.052 108.800 0.021 0.000 2.404 41 G HA2 -0.308 3.652 3.960 0.000 0.000 0.215 41 G HA3 -0.308 3.652 3.960 0.000 0.000 0.215 41 G C 1.148 176.004 174.900 -0.074 0.000 1.174 41 G CA 1.170 46.237 45.100 -0.056 0.000 0.780 41 G HN 0.485 nan 8.290 nan 0.000 0.537 42 H N -0.226 118.746 119.070 -0.164 0.000 2.422 42 H HA 0.020 4.576 4.556 0.000 0.000 0.298 42 H C 1.945 177.103 175.328 -0.283 0.000 1.098 42 H CA 1.514 57.408 56.048 -0.257 0.000 1.315 42 H CB -0.323 29.241 29.762 -0.329 0.000 1.382 42 H HN 0.403 nan 8.280 nan 0.000 0.523 43 F N -0.375 119.475 119.950 -0.166 0.000 2.473 43 F HA 0.201 4.728 4.527 0.000 0.000 0.294 43 F C 2.682 178.394 175.800 -0.147 0.000 1.103 43 F CA 0.343 58.228 58.000 -0.191 0.000 1.442 43 F CB -0.138 38.846 39.000 -0.027 0.000 1.097 43 F HN 0.324 nan 8.300 nan 0.000 0.547 44 A N -0.310 122.533 122.820 0.038 0.000 1.978 44 A HA -0.184 4.136 4.320 0.000 0.000 0.220 44 A C 1.136 178.674 177.584 -0.077 0.000 1.170 44 A CA 1.184 53.216 52.037 -0.008 0.000 0.636 44 A CB -0.547 18.437 19.000 -0.026 0.000 0.810 44 A HN 0.409 nan 8.150 nan 0.000 0.448 45 E N -2.464 117.619 120.200 -0.194 0.000 2.222 45 E HA 0.457 4.807 4.350 0.000 0.000 0.267 45 E C 0.224 176.625 176.600 -0.331 0.000 0.963 45 E CA -0.233 55.980 56.400 -0.312 0.000 0.837 45 E CB 0.643 30.046 29.700 -0.496 0.000 1.183 45 E HN 0.530 nan 8.360 nan 0.000 0.403 46 H N 1.804 120.813 119.070 -0.102 0.000 4.806 46 H HA -0.299 4.257 4.556 0.000 0.000 0.061 46 H C 1.131 176.410 175.328 -0.082 0.000 0.604 46 H CA 1.424 57.407 56.048 -0.110 0.000 0.938 46 H CB -0.907 28.738 29.762 -0.195 0.000 0.431 46 H HN 0.732 nan 8.280 nan 0.000 0.803 47 K N -1.885 118.561 120.400 0.077 0.000 8.623 47 K HA -0.299 4.021 4.320 0.000 0.000 0.494 47 K C 0.935 177.502 176.600 -0.054 0.000 0.366 47 K CA 2.030 58.348 56.287 0.052 0.000 1.954 47 K CB -0.965 31.549 32.500 0.025 0.000 0.699 47 K HN 0.235 nan 8.250 nan 0.000 0.968 48 K N 1.505 121.832 120.400 -0.122 0.000 2.585 48 K HA -0.100 4.220 4.320 0.000 0.000 0.194 48 K C 0.359 176.717 176.600 -0.403 0.000 1.037 48 K CA 0.901 56.980 56.287 -0.347 0.000 0.964 48 K CB -0.320 32.090 32.500 -0.151 0.000 0.787 48 K HN 0.300 nan 8.250 nan 0.000 0.488 49 D N 1.006 121.327 120.400 -0.130 0.000 2.688 49 D HA -0.035 4.605 4.640 0.000 0.000 0.228 49 D C 1.042 177.458 176.300 0.192 0.000 1.116 49 D CA 0.057 54.090 54.000 0.055 0.000 1.023 49 D CB -0.012 40.874 40.800 0.144 0.000 1.100 49 D HN 0.096 nan 8.370 nan 0.000 0.487 50 H N 1.142 120.366 119.070 0.257 0.000 2.293 50 H HA -0.123 4.433 4.556 0.000 0.000 0.300 50 H C 1.290 176.735 175.328 0.194 0.000 1.082 50 H CA 1.360 57.516 56.048 0.180 0.000 1.308 50 H CB -0.297 29.527 29.762 0.104 0.000 1.375 50 H HN 0.538 nan 8.280 nan 0.000 0.495 51 H N 0.203 119.408 119.070 0.226 0.000 2.394 51 H HA -0.100 4.456 4.556 0.000 0.000 0.297 51 H C 2.457 177.894 175.328 0.182 0.000 1.113 51 H CA 1.622 57.765 56.048 0.159 0.000 1.277 51 H CB -0.183 29.648 29.762 0.115 0.000 1.370 51 H HN 0.150 nan 8.280 nan 0.000 0.506 52 S N -0.560 115.379 115.700 0.397 0.000 2.406 52 S HA -0.082 4.388 4.470 0.000 0.000 0.228 52 S C 2.129 177.046 174.600 0.529 0.000 1.020 52 S CA 0.849 59.309 58.200 0.433 0.000 0.965 52 S CB 0.025 63.519 63.200 0.490 0.000 0.798 52 S HN 0.300 nan 8.310 nan 0.000 0.488 53 R N 1.682 122.417 120.500 0.393 0.000 2.091 53 R HA 0.047 4.387 4.340 0.000 0.000 0.238 53 R C 2.409 178.716 176.300 0.011 0.000 1.136 53 R CA 1.107 57.166 56.100 -0.068 0.000 0.959 53 R CB -0.179 30.019 30.300 -0.171 0.000 0.856 53 R HN 0.092 nan 8.270 nan 0.000 0.437 54 R N -0.441 120.098 120.500 0.064 0.000 2.119 54 R HA -0.140 4.200 4.340 0.000 0.000 0.246 54 R C 2.089 178.417 176.300 0.048 0.000 1.146 54 R CA 1.852 57.969 56.100 0.029 0.000 0.962 54 R CB -0.912 29.399 30.300 0.020 0.000 0.863 54 R HN 0.511 nan 8.270 nan 0.000 0.442 55 G N 0.746 109.606 108.800 0.101 0.000 2.394 55 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 55 G HA3 -0.225 3.735 3.960 0.000 0.000 0.215 55 G C 1.442 176.399 174.900 0.094 0.000 1.165 55 G CA 0.368 45.527 45.100 0.097 0.000 0.784 55 G HN 0.259 nan 8.290 nan 0.000 0.535 56 L N 0.394 121.695 121.223 0.129 0.000 1.971 56 L HA -0.061 4.279 4.340 0.000 0.000 0.215 56 L C 2.664 179.551 176.870 0.029 0.000 1.072 56 L CA 1.679 56.581 54.840 0.104 0.000 0.758 56 L CB -0.798 41.278 42.059 0.029 0.000 0.889 56 L HN 0.141 nan 8.230 nan 0.000 0.433 57 L N -0.109 121.104 121.223 -0.016 0.000 2.043 57 L HA -0.232 4.108 4.340 0.000 0.000 0.212 57 L C 2.785 179.654 176.870 -0.001 0.000 1.075 57 L CA 2.127 56.955 54.840 -0.021 0.000 0.752 57 L CB -1.019 41.018 42.059 -0.037 0.000 0.891 57 L HN 0.392 nan 8.230 nan 0.000 0.432 58 R N -0.486 120.020 120.500 0.009 0.000 2.127 58 R HA -0.203 4.137 4.340 0.000 0.000 0.238 58 R C 2.133 178.442 176.300 0.014 0.000 1.134 58 R CA 1.632 57.738 56.100 0.011 0.000 0.975 58 R CB -0.133 30.176 30.300 0.016 0.000 0.865 58 R HN 0.362 nan 8.270 nan 0.000 0.447 59 M N -0.368 119.246 119.600 0.023 0.000 2.123 59 M HA -0.096 4.384 4.480 0.000 0.000 0.263 59 M C 2.271 178.581 176.300 0.018 0.000 1.069 59 M CA 1.129 56.443 55.300 0.023 0.000 1.133 59 M CB -0.193 32.429 32.600 0.036 0.000 1.356 59 M HN -0.032 nan 8.290 nan 0.000 0.415 60 V N 1.176 121.100 119.914 0.017 0.000 2.220 60 V HA -0.281 3.839 4.120 0.000 0.000 0.246 60 V C 2.726 178.827 176.094 0.013 0.000 1.049 60 V CA 2.454 64.762 62.300 0.013 0.000 1.003 60 V CB -1.235 30.591 31.823 0.006 0.000 0.634 60 V HN 0.636 nan 8.190 nan 0.000 0.444 61 S N -0.194 115.510 115.700 0.008 0.000 2.392 61 S HA -0.401 4.069 4.470 0.000 0.000 0.232 61 S C 1.998 176.605 174.600 0.012 0.000 1.041 61 S CA 2.315 60.519 58.200 0.008 0.000 1.026 61 S CB -0.644 62.557 63.200 0.001 0.000 0.845 61 S HN 0.707 nan 8.310 nan 0.000 0.465 62 Q N 1.491 121.298 119.800 0.011 0.000 2.016 62 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 62 Q C 2.572 178.584 176.000 0.021 0.000 0.978 62 Q CA 1.218 57.028 55.803 0.011 0.000 0.833 62 Q CB -0.263 28.479 28.738 0.007 0.000 0.895 62 Q HN 0.702 nan 8.270 nan 0.000 0.427 63 R N 0.208 120.721 120.500 0.021 0.000 2.103 63 R HA -0.238 4.102 4.340 0.000 0.000 0.242 63 R C 2.341 178.670 176.300 0.048 0.000 1.142 63 R CA 1.859 57.976 56.100 0.028 0.000 0.960 63 R CB -0.238 30.072 30.300 0.017 0.000 0.858 63 R HN 0.082 nan 8.270 nan 0.000 0.439 64 R N 1.156 121.681 120.500 0.042 0.000 2.117 64 R HA -0.132 4.208 4.340 0.000 0.000 0.243 64 R C 1.772 178.111 176.300 0.065 0.000 1.143 64 R CA 2.089 58.221 56.100 0.053 0.000 0.968 64 R CB -0.124 30.198 30.300 0.036 0.000 0.863 64 R HN 0.323 nan 8.270 nan 0.000 0.444 65 K N -0.236 120.197 120.400 0.055 0.000 2.031 65 K HA -0.031 4.289 4.320 0.000 0.000 0.205 65 K C 1.974 178.643 176.600 0.115 0.000 1.049 65 K CA 1.024 57.349 56.287 0.064 0.000 0.939 65 K CB -0.197 32.321 32.500 0.031 0.000 0.717 65 K HN 0.091 nan 8.250 nan 0.000 0.438 66 L N 1.326 122.613 121.223 0.107 0.000 2.012 66 L HA -0.185 4.155 4.340 0.000 0.000 0.210 66 L C 2.406 179.401 176.870 0.209 0.000 1.073 66 L CA 1.644 56.584 54.840 0.167 0.000 0.748 66 L CB -1.078 41.045 42.059 0.106 0.000 0.891 66 L HN 0.238 nan 8.230 nan 0.000 0.431 67 L N -0.514 120.807 121.223 0.163 0.000 1.994 67 L HA -0.262 4.078 4.340 0.000 0.000 0.208 67 L C 2.347 179.326 176.870 0.181 0.000 1.071 67 L CA 1.381 56.355 54.840 0.223 0.000 0.745 67 L CB -0.507 41.688 42.059 0.226 0.000 0.892 67 L HN 0.235 nan 8.230 nan 0.000 0.431 68 D N -1.136 119.329 120.400 0.108 0.000 2.116 68 D HA -0.272 4.368 4.640 0.000 0.000 0.193 68 D C 1.826 178.118 176.300 -0.014 0.000 0.998 68 D CA 1.425 55.424 54.000 -0.001 0.000 0.836 68 D CB -0.282 40.536 40.800 0.030 0.000 0.951 68 D HN 0.336 nan 8.370 nan 0.000 0.449 69 Y N 1.209 121.493 120.300 -0.028 0.000 2.097 69 Y HA -0.176 4.374 4.550 0.000 0.000 0.282 69 Y C 2.069 177.954 175.900 -0.025 0.000 1.152 69 Y CA 1.129 59.214 58.100 -0.025 0.000 1.136 69 Y CB -0.619 37.839 38.460 -0.003 0.000 0.975 69 Y HN -0.043 nan 8.280 nan 0.000 0.498 70 L N 1.382 122.438 121.223 -0.279 0.000 2.013 70 L HA -0.275 4.065 4.340 0.000 0.000 0.212 70 L C 2.356 179.066 176.870 -0.267 0.000 1.073 70 L CA 2.448 57.098 54.840 -0.316 0.000 0.753 70 L CB -1.174 40.900 42.059 0.025 0.000 0.890 70 L HN 0.422 nan 8.230 nan 0.000 0.432 71 K N -0.575 119.645 120.400 -0.300 0.000 2.103 71 K HA -0.206 4.114 4.320 0.000 0.000 0.207 71 K C 2.129 178.540 176.600 -0.315 0.000 1.048 71 K CA 1.404 57.391 56.287 -0.502 0.000 0.930 71 K CB 0.035 31.906 32.500 -1.049 0.000 0.716 71 K HN 0.362 nan 8.250 nan 0.000 0.444 72 R N -0.068 120.262 120.500 -0.283 0.000 2.073 72 R HA -0.021 4.319 4.340 0.000 0.000 0.229 72 R C 2.140 178.321 176.300 -0.199 0.000 1.120 72 R CA 0.742 56.724 56.100 -0.197 0.000 0.967 72 R CB -0.041 30.185 30.300 -0.123 0.000 0.862 72 R HN -0.007 nan 8.270 nan 0.000 0.436 73 K N 0.280 120.483 120.400 -0.328 0.000 2.296 73 K HA -0.012 4.308 4.320 0.000 0.000 0.200 73 K C 0.035 176.538 176.600 -0.162 0.000 1.048 73 K CA 0.626 56.754 56.287 -0.265 0.000 0.966 73 K CB 0.184 32.415 32.500 -0.447 0.000 0.754 73 K HN 0.171 nan 8.250 nan 0.000 0.466 74 D N -0.511 119.798 120.400 -0.152 0.000 2.192 74 D HA -0.030 4.610 4.640 0.000 0.000 0.200 74 D C 0.663 176.945 176.300 -0.031 0.000 1.281 74 D CA -0.063 53.894 54.000 -0.072 0.000 0.895 74 D CB 0.655 41.425 40.800 -0.049 0.000 1.643 74 D HN -0.300 nan 8.370 nan 0.000 0.510 75 V N 3.035 122.936 119.914 -0.021 0.000 2.380 75 V HA -0.253 3.867 4.120 0.000 0.000 0.251 75 V C 2.698 178.862 176.094 0.117 0.000 1.063 75 V CA 2.452 64.776 62.300 0.039 0.000 1.055 75 V CB -0.911 30.924 31.823 0.020 0.000 0.657 75 V HN 0.671 nan 8.190 nan 0.000 0.455 76 A N 0.680 123.537 122.820 0.062 0.000 1.849 76 A HA -0.290 4.030 4.320 0.000 0.000 0.216 76 A C 2.347 179.973 177.584 0.070 0.000 1.225 76 A CA 2.367 54.437 52.037 0.056 0.000 0.653 76 A CB -0.771 18.247 19.000 0.030 0.000 0.844 76 A HN 0.473 nan 8.150 nan 0.000 0.453 77 R N -2.054 118.482 120.500 0.060 0.000 2.153 77 R HA -0.253 4.087 4.340 0.000 0.000 0.252 77 R C 2.129 178.480 176.300 0.085 0.000 1.158 77 R CA 2.028 58.165 56.100 0.063 0.000 0.975 77 R CB -0.801 29.531 30.300 0.054 0.000 0.871 77 R HN 0.758 nan 8.270 nan 0.000 0.450 78 Y N 2.075 122.367 120.300 -0.014 0.000 2.049 78 Y HA -0.300 4.250 4.550 0.000 0.000 0.277 78 Y C 2.752 178.654 175.900 0.004 0.000 1.143 78 Y CA 2.300 60.393 58.100 -0.012 0.000 1.115 78 Y CB -0.856 37.586 38.460 -0.030 0.000 0.975 78 Y HN 0.173 nan 8.280 nan 0.000 0.487 79 T N -1.215 113.304 114.554 -0.058 0.000 2.699 79 T HA -0.302 4.048 4.350 0.000 0.000 0.268 79 T C 1.695 176.314 174.700 -0.135 0.000 1.036 79 T CA 2.014 64.023 62.100 -0.151 0.000 1.147 79 T CB -0.741 68.139 68.868 0.020 0.000 0.862 79 T HN 0.605 nan 8.240 nan 0.000 0.446 80 Q N 0.586 120.353 119.800 -0.054 0.000 2.046 80 Q HA 0.113 4.453 4.340 0.000 0.000 0.200 80 Q C 2.532 178.518 176.000 -0.024 0.000 0.975 80 Q CA 1.227 57.015 55.803 -0.025 0.000 0.836 80 Q CB -0.412 28.331 28.738 0.008 0.000 0.896 80 Q HN 0.458 nan 8.270 nan 0.000 0.428 81 L N 0.841 122.048 121.223 -0.027 0.000 2.021 81 L HA -0.266 4.074 4.340 0.000 0.000 0.215 81 L C 2.282 179.121 176.870 -0.052 0.000 1.074 81 L CA 1.415 56.256 54.840 0.001 0.000 0.760 81 L CB -0.279 41.773 42.059 -0.012 0.000 0.889 81 L HN 0.319 nan 8.230 nan 0.000 0.433 82 I N -0.294 120.171 120.570 -0.176 0.000 2.264 82 I HA -0.327 3.843 4.170 0.000 0.000 0.248 82 I C 2.485 178.553 176.117 -0.083 0.000 1.111 82 I CA 1.463 62.659 61.300 -0.173 0.000 1.382 82 I CB -0.373 37.447 38.000 -0.301 0.000 1.060 82 I HN 0.382 nan 8.210 nan 0.000 0.418 83 E N 1.907 122.068 120.200 -0.065 0.000 2.038 83 E HA -0.248 4.102 4.350 0.000 0.000 0.195 83 E C 2.222 178.831 176.600 0.014 0.000 1.000 83 E CA 1.738 58.124 56.400 -0.024 0.000 0.803 83 E CB -0.179 29.509 29.700 -0.019 0.000 0.750 83 E HN 0.329 nan 8.360 nan 0.000 0.448 84 R N -0.736 119.797 120.500 0.055 0.000 2.115 84 R HA -0.048 4.292 4.340 0.000 0.000 0.230 84 R C 1.702 178.073 176.300 0.118 0.000 1.111 84 R CA 1.224 57.392 56.100 0.114 0.000 0.976 84 R CB -0.190 30.250 30.300 0.233 0.000 0.870 84 R HN 0.214 nan 8.270 nan 0.000 0.445 85 L N -0.554 120.711 121.223 0.069 0.000 2.607 85 L HA 0.267 4.607 4.340 0.000 0.000 0.228 85 L C 0.757 177.630 176.870 0.004 0.000 1.123 85 L CA 0.407 55.261 54.840 0.023 0.000 0.890 85 L CB -0.072 41.964 42.059 -0.040 0.000 1.103 85 L HN 0.254 nan 8.230 nan 0.000 0.468 86 G N 0.988 109.789 108.800 0.001 0.000 2.325 86 G HA2 -0.248 3.712 3.960 0.000 0.000 0.274 86 G HA3 -0.248 3.712 3.960 0.000 0.000 0.274 86 G C -0.040 174.851 174.900 -0.015 0.000 0.921 86 G CA 0.530 45.626 45.100 -0.007 0.000 1.340 86 G HN 0.265 nan 8.290 nan 0.000 0.447 87 L N -0.839 120.365 121.223 -0.032 0.000 2.242 87 L HA 0.803 5.143 4.340 0.000 0.000 0.261 87 L C 1.321 178.175 176.870 -0.027 0.000 1.052 87 L CA -1.517 53.306 54.840 -0.027 0.000 0.972 87 L CB 0.756 42.793 42.059 -0.035 0.000 1.562 87 L HN 0.302 nan 8.230 nan 0.000 0.509 88 R N 1.552 122.046 120.500 -0.010 0.000 3.264 88 R HA -0.162 4.178 4.340 0.000 0.000 0.251 88 R C -0.616 175.688 176.300 0.008 0.000 0.971 88 R CA 0.302 56.407 56.100 0.008 0.000 0.658 88 R CB -1.321 28.981 30.300 0.004 0.000 1.095 88 R HN 0.621 nan 8.270 nan 0.000 0.443 89 R N 0.000 120.504 120.500 0.007 0.000 2.786 89 R HA 0.000 4.340 4.340 0.000 0.000 0.208 89 R CA 0.000 56.104 56.100 0.007 0.000 0.921 89 R CB 0.000 30.307 30.300 0.011 0.000 0.687 89 R HN 0.000 nan 8.270 nan 0.000 0.535