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 3b6f_1_C DATA FIRST_RESID 15 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLPKKT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.600 176.600 0.000 0.000 0.988 15 K CA 0.000 56.287 56.287 0.000 0.000 0.838 15 K CB 0.000 32.500 32.500 0.000 0.000 1.064 16 T N -0.530 114.026 114.554 0.003 0.000 2.899 16 T HA 0.372 4.722 4.350 -0.000 0.000 0.284 16 T C 1.106 175.810 174.700 0.006 0.000 1.004 16 T CA -0.613 61.490 62.100 0.005 0.000 1.043 16 T CB 1.497 70.372 68.868 0.011 0.000 1.013 16 T HN 0.631 nan 8.240 nan 0.000 0.518 17 R N 0.412 120.916 120.500 0.007 0.000 2.148 17 R HA 0.000 4.340 4.340 -0.000 0.000 0.223 17 R C 2.599 178.911 176.300 0.020 0.000 1.088 17 R CA 0.773 56.878 56.100 0.009 0.000 0.985 17 R CB -0.310 29.992 30.300 0.003 0.000 0.880 17 R HN 0.672 nan 8.270 nan 0.000 0.451 18 S N 0.657 116.374 115.700 0.029 0.000 2.404 18 S HA -0.192 4.278 4.470 -0.000 0.000 0.216 18 S C 2.031 176.644 174.600 0.023 0.000 1.039 18 S CA 1.874 60.097 58.200 0.038 0.000 1.062 18 S CB -0.422 62.809 63.200 0.051 0.000 1.046 18 S HN 0.507 nan 8.310 nan 0.000 0.415 19 S N 2.084 117.795 115.700 0.018 0.000 2.413 19 S HA -0.272 4.198 4.470 -0.000 0.000 0.237 19 S C 1.762 176.364 174.600 0.004 0.000 1.044 19 S CA 1.734 59.939 58.200 0.009 0.000 1.024 19 S CB -0.554 62.651 63.200 0.008 0.000 0.829 19 S HN 0.449 nan 8.310 nan 0.000 0.475 20 R N 1.776 122.280 120.500 0.006 0.000 2.120 20 R HA 0.070 4.410 4.340 -0.000 0.000 0.234 20 R C 2.080 178.380 176.300 0.000 0.000 1.123 20 R CA 1.361 57.462 56.100 0.002 0.000 0.975 20 R CB -0.563 29.739 30.300 0.003 0.000 0.866 20 R HN 0.547 nan 8.270 nan 0.000 0.446 21 A N -0.883 121.939 122.820 0.003 0.000 2.348 21 A HA 0.330 4.650 4.320 -0.000 0.000 0.224 21 A C 0.798 178.373 177.584 -0.014 0.000 1.227 21 A CA 0.332 52.366 52.037 -0.004 0.000 0.885 21 A CB 0.221 19.223 19.000 0.004 0.000 0.933 21 A HN 0.443 nan 8.150 nan 0.000 0.506 22 G N -0.150 108.645 108.800 -0.008 0.000 2.385 22 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.294 22 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.294 22 G C -0.360 174.529 174.900 -0.019 0.000 1.070 22 G CA 0.568 45.659 45.100 -0.014 0.000 1.172 22 G HN 0.535 nan 8.290 nan 0.000 0.516 23 L N -1.029 120.193 121.223 -0.002 0.000 2.389 23 L HA 0.592 4.932 4.340 -0.000 0.000 0.249 23 L C 0.797 177.686 176.870 0.031 0.000 1.083 23 L CA -1.196 53.644 54.840 0.000 0.000 0.876 23 L CB 1.584 43.656 42.059 0.020 0.000 1.489 23 L HN 0.132 nan 8.230 nan 0.000 0.412 24 Q N -0.313 119.516 119.800 0.048 0.000 2.322 24 Q HA 0.297 4.637 4.340 -0.000 0.000 0.250 24 Q C -0.456 175.724 176.000 0.300 0.000 0.853 24 Q CA 0.206 56.080 55.803 0.118 0.000 0.951 24 Q CB 1.043 29.825 28.738 0.074 0.000 1.114 24 Q HN 0.263 nan 8.270 nan 0.000 0.523 25 F N 3.320 123.281 119.950 0.018 0.000 2.370 25 F HA 0.334 4.860 4.527 -0.001 0.000 0.324 25 F C -1.771 174.043 175.800 0.024 0.000 1.116 25 F CA -2.950 55.064 58.000 0.022 0.000 1.123 25 F CB 0.264 39.281 39.000 0.028 0.000 1.238 25 F HN -0.157 nan 8.300 nan 0.000 0.536 26 P HA 0.170 nan 4.420 nan 0.000 0.283 26 P C 0.391 177.741 177.300 0.083 0.000 1.412 26 P CA -0.016 63.124 63.100 0.067 0.000 0.912 26 P CB 0.916 32.617 31.700 0.002 0.000 1.132 27 V N 3.326 123.297 119.914 0.095 0.000 2.809 27 V HA -0.100 4.020 4.120 -0.000 0.000 0.256 27 V C 2.548 178.700 176.094 0.097 0.000 1.080 27 V CA 2.358 64.720 62.300 0.103 0.000 1.102 27 V CB -1.296 30.581 31.823 0.090 0.000 0.705 27 V HN 0.585 nan 8.190 nan 0.000 0.475 28 G N -0.063 108.773 108.800 0.060 0.000 2.453 28 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.215 28 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.215 28 G C 1.729 176.678 174.900 0.081 0.000 1.201 28 G CA 0.772 45.902 45.100 0.049 0.000 0.784 28 G HN 0.395 nan 8.290 nan 0.000 0.545 29 R N -0.312 120.219 120.500 0.052 0.000 2.115 29 R HA 0.059 4.399 4.340 -0.000 0.000 0.226 29 R C 2.525 178.851 176.300 0.043 0.000 1.100 29 R CA 0.855 56.976 56.100 0.035 0.000 0.980 29 R CB -0.279 30.017 30.300 -0.005 0.000 0.875 29 R HN 0.275 nan 8.270 nan 0.000 0.445 30 V N 0.382 120.329 119.914 0.055 0.000 2.667 30 V HA -0.184 3.936 4.120 -0.000 0.000 0.252 30 V C 2.224 178.360 176.094 0.070 0.000 1.065 30 V CA 1.405 63.735 62.300 0.050 0.000 1.083 30 V CB -0.525 31.332 31.823 0.057 0.000 0.692 30 V HN 0.449 nan 8.190 nan 0.000 0.468 31 H N 0.583 119.669 119.070 0.025 0.000 2.293 31 H HA -0.184 4.374 4.556 0.003 0.000 0.300 31 H C 2.549 177.896 175.328 0.032 0.000 1.082 31 H CA 2.327 58.392 56.048 0.029 0.000 1.308 31 H CB 0.149 29.928 29.762 0.028 0.000 1.375 31 H HN 0.311 nan 8.280 nan 0.000 0.495 32 R N 0.709 121.303 120.500 0.156 0.000 2.112 32 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 32 R C 2.288 178.615 176.300 0.045 0.000 1.137 32 R CA 1.949 58.104 56.100 0.092 0.000 0.944 32 R CB -0.438 29.906 30.300 0.073 0.000 0.857 32 R HN 0.315 nan 8.270 nan 0.000 0.435 33 L N 0.995 122.242 121.223 0.041 0.000 2.711 33 L HA -0.015 4.325 4.340 -0.000 0.000 0.242 33 L C 1.422 178.334 176.870 0.069 0.000 1.153 33 L CA 0.187 55.057 54.840 0.050 0.000 0.898 33 L CB -0.176 41.906 42.059 0.038 0.000 1.044 33 L HN 0.304 nan 8.230 nan 0.000 0.437 34 L N -1.446 119.785 121.223 0.013 0.000 2.642 34 L HA 0.142 4.482 4.340 -0.000 0.000 0.233 34 L C 2.524 179.419 176.870 0.042 0.000 1.077 34 L CA 0.168 55.016 54.840 0.013 0.000 0.879 34 L CB 0.119 42.094 42.059 -0.139 0.000 1.151 34 L HN 0.134 nan 8.230 nan 0.000 0.495 35 R N 0.043 120.538 120.500 -0.009 0.000 2.055 35 R HA -0.029 4.311 4.340 -0.000 0.000 0.221 35 R C 2.003 178.317 176.300 0.022 0.000 1.154 35 R CA 0.552 56.655 56.100 0.005 0.000 0.975 35 R CB -0.260 30.044 30.300 0.007 0.000 0.869 35 R HN 0.041 nan 8.270 nan 0.000 0.437 36 K N 0.939 121.354 120.400 0.026 0.000 2.218 36 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 36 K C 1.915 178.515 176.600 -0.000 0.000 1.046 36 K CA 1.642 57.938 56.287 0.014 0.000 0.933 36 K CB -0.241 32.272 32.500 0.021 0.000 0.728 36 K HN 0.295 nan 8.250 nan 0.000 0.454 37 G N 0.611 109.440 108.800 0.048 0.000 2.408 37 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 37 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 37 G C -0.168 174.527 174.900 -0.342 0.000 1.150 37 G CA 0.499 45.608 45.100 0.015 0.000 0.776 37 G HN 0.520 nan 8.290 nan 0.000 0.542 38 N N -1.618 116.963 118.700 -0.198 0.000 2.522 38 N HA -0.152 4.588 4.740 -0.000 0.000 0.281 38 N C -0.344 174.870 175.510 -0.492 0.000 1.267 38 N CA 0.519 53.418 53.050 -0.252 0.000 0.675 38 N CB -1.230 37.134 38.487 -0.204 0.000 0.890 38 N HN 0.493 nan 8.380 nan 0.000 0.542 39 Y N -1.168 119.117 120.300 -0.025 0.000 2.494 39 Y HA 0.655 5.204 4.550 -0.001 0.000 0.271 39 Y C 1.042 176.928 175.900 -0.023 0.000 1.113 39 Y CA 0.376 58.462 58.100 -0.023 0.000 1.240 39 Y CB 0.639 39.083 38.460 -0.026 0.000 1.268 39 Y HN 0.498 nan 8.280 nan 0.000 0.510 40 A N -0.513 122.382 122.820 0.124 0.000 2.581 40 A HA 0.603 4.923 4.320 -0.000 0.000 0.290 40 A C -0.214 177.390 177.584 0.034 0.000 1.119 40 A CA -0.523 51.548 52.037 0.056 0.000 0.670 40 A CB 0.941 19.972 19.000 0.051 0.000 1.280 40 A HN -0.027 nan 8.150 nan 0.000 0.425 41 E N 0.212 120.423 120.200 0.018 0.000 2.042 41 E HA 0.067 4.417 4.350 -0.000 0.000 0.189 41 E C 0.366 176.975 176.600 0.015 0.000 0.974 41 E CA 1.005 57.412 56.400 0.012 0.000 0.806 41 E CB 0.017 29.722 29.700 0.008 0.000 0.769 41 E HN 0.528 nan 8.360 nan 0.000 0.451 42 R N 0.424 120.933 120.500 0.016 0.000 2.265 42 R HA 0.359 4.699 4.340 -0.000 0.000 0.314 42 R C -1.017 175.289 176.300 0.010 0.000 1.053 42 R CA -0.335 55.776 56.100 0.017 0.000 0.931 42 R CB 1.459 31.770 30.300 0.018 0.000 1.024 42 R HN -0.078 nan 8.270 nan 0.000 0.457 43 V N 3.100 123.018 119.914 0.006 0.000 2.398 43 V HA 0.350 4.470 4.120 -0.000 0.000 0.286 43 V C 1.075 177.185 176.094 0.028 0.000 1.026 43 V CA -0.691 61.594 62.300 -0.025 0.000 0.868 43 V CB 1.536 33.275 31.823 -0.140 0.000 0.982 43 V HN 0.979 nan 8.190 nan 0.000 0.443 44 G N 3.008 111.821 108.800 0.022 0.000 2.590 44 G HA2 0.384 4.344 3.960 -0.000 0.000 0.276 44 G HA3 0.384 4.344 3.960 -0.000 0.000 0.276 44 G C 0.820 175.788 174.900 0.113 0.000 1.337 44 G CA 0.354 45.486 45.100 0.053 0.000 1.030 44 G HN 1.024 nan 8.290 nan 0.000 0.534 45 A N -1.800 121.081 122.820 0.101 0.000 2.138 45 A HA 0.449 4.769 4.320 -0.000 0.000 0.203 45 A C 2.234 179.883 177.584 0.108 0.000 1.286 45 A CA 1.332 53.440 52.037 0.118 0.000 0.929 45 A CB -0.075 18.970 19.000 0.076 0.000 0.975 45 A HN 0.963 nan 8.150 nan 0.000 0.480 46 G N -0.040 108.816 108.800 0.095 0.000 2.408 46 G HA2 0.184 4.144 3.960 -0.000 0.000 0.215 46 G HA3 0.184 4.144 3.960 -0.000 0.000 0.215 46 G C 1.670 176.659 174.900 0.149 0.000 1.156 46 G CA 1.228 46.397 45.100 0.115 0.000 0.793 46 G HN 0.665 nan 8.290 nan 0.000 0.535 47 A N 2.158 125.040 122.820 0.104 0.000 1.869 47 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 47 A C 0.973 178.629 177.584 0.119 0.000 1.203 47 A CA 2.350 54.432 52.037 0.075 0.000 0.638 47 A CB -1.417 17.584 19.000 0.001 0.000 0.831 47 A HN 0.406 nan 8.150 nan 0.000 0.450 48 P HA -0.092 nan 4.420 nan 0.000 0.218 48 P C 1.636 179.028 177.300 0.152 0.000 1.149 48 P CA 1.623 64.806 63.100 0.137 0.000 0.817 48 P CB -0.319 31.531 31.700 0.250 0.000 0.785 49 V N -0.080 119.925 119.914 0.152 0.000 2.214 49 V HA -0.282 3.838 4.120 -0.000 0.000 0.244 49 V C 2.559 178.742 176.094 0.147 0.000 1.045 49 V CA 1.991 64.365 62.300 0.124 0.000 0.993 49 V CB -1.840 30.040 31.823 0.094 0.000 0.633 49 V HN -0.041 nan 8.190 nan 0.000 0.449 50 Y N -0.294 120.029 120.300 0.038 0.000 2.133 50 Y HA -0.375 4.175 4.550 -0.001 0.000 0.279 50 Y C 2.327 178.250 175.900 0.039 0.000 1.209 50 Y CA 2.067 60.183 58.100 0.027 0.000 1.152 50 Y CB -0.169 38.302 38.460 0.017 0.000 0.961 50 Y HN 0.200 nan 8.280 nan 0.000 0.512 51 L N -0.174 121.210 121.223 0.268 0.000 1.937 51 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 51 L C 2.641 179.626 176.870 0.191 0.000 1.077 51 L CA 2.152 57.105 54.840 0.189 0.000 0.758 51 L CB -1.616 40.508 42.059 0.108 0.000 0.888 51 L HN 0.259 nan 8.230 nan 0.000 0.433 52 A N -0.393 122.544 122.820 0.196 0.000 1.906 52 A HA -0.381 3.939 4.320 -0.000 0.000 0.222 52 A C 2.436 180.145 177.584 0.208 0.000 1.282 52 A CA 3.395 55.605 52.037 0.287 0.000 0.675 52 A CB -1.652 17.497 19.000 0.249 0.000 0.838 52 A HN 0.714 nan 8.150 nan 0.000 0.469 53 A N -1.182 121.689 122.820 0.086 0.000 1.896 53 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 53 A C 2.301 179.888 177.584 0.006 0.000 1.206 53 A CA 2.468 54.492 52.037 -0.022 0.000 0.647 53 A CB -1.347 17.598 19.000 -0.092 0.000 0.828 53 A HN 0.676 nan 8.150 nan 0.000 0.455 54 V N -0.052 119.917 119.914 0.091 0.000 2.231 54 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 54 V C 2.641 178.819 176.094 0.140 0.000 1.054 54 V CA 2.366 64.759 62.300 0.154 0.000 1.015 54 V CB -0.795 31.159 31.823 0.218 0.000 0.638 54 V HN 0.605 nan 8.190 nan 0.000 0.444 55 L N -0.166 121.161 121.223 0.172 0.000 2.013 55 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 55 L C 2.594 179.500 176.870 0.061 0.000 1.073 55 L CA 2.351 57.339 54.840 0.247 0.000 0.753 55 L CB -0.758 41.611 42.059 0.517 0.000 0.890 55 L HN 0.513 nan 8.230 nan 0.000 0.432 56 E N -0.318 119.646 120.200 -0.394 0.000 2.085 56 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 56 E C 2.287 178.705 176.600 -0.302 0.000 0.994 56 E CA 1.468 57.307 56.400 -0.935 0.000 0.801 56 E CB -0.353 28.750 29.700 -0.995 0.000 0.743 56 E HN 0.447 nan 8.360 nan 0.000 0.453 57 Y N 1.491 121.649 120.300 -0.237 0.000 2.081 57 Y HA -0.270 4.279 4.550 -0.000 0.000 0.280 57 Y C 1.880 177.727 175.900 -0.089 0.000 1.163 57 Y CA 1.982 60.000 58.100 -0.137 0.000 1.135 57 Y CB -0.766 37.639 38.460 -0.091 0.000 0.970 57 Y HN 0.072 nan 8.280 nan 0.000 0.498 58 L N -0.524 120.525 121.223 -0.289 0.000 1.943 58 L HA -0.320 4.020 4.340 -0.000 0.000 0.215 58 L C 2.420 179.180 176.870 -0.185 0.000 1.074 58 L CA 2.542 57.184 54.840 -0.330 0.000 0.759 58 L CB -1.445 40.526 42.059 -0.147 0.000 0.888 58 L HN 0.171 nan 8.230 nan 0.000 0.433 59 T N 0.064 114.581 114.554 -0.061 0.000 2.656 59 T HA -0.406 3.944 4.350 -0.000 0.000 0.262 59 T C 1.843 176.515 174.700 -0.047 0.000 1.070 59 T CA 2.048 64.149 62.100 0.001 0.000 1.160 59 T CB -0.785 68.135 68.868 0.086 0.000 0.855 59 T HN 0.520 nan 8.240 nan 0.000 0.456 60 A N 1.252 124.022 122.820 -0.084 0.000 1.845 60 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 60 A C 2.229 179.779 177.584 -0.056 0.000 1.195 60 A CA 2.090 54.097 52.037 -0.051 0.000 0.616 60 A CB -0.900 18.086 19.000 -0.024 0.000 0.832 60 A HN 0.455 nan 8.150 nan 0.000 0.443 61 E N 0.086 120.210 120.200 -0.126 0.000 2.082 61 E HA -0.252 4.098 4.350 -0.000 0.000 0.215 61 E C 1.731 178.275 176.600 -0.092 0.000 1.048 61 E CA 1.973 58.282 56.400 -0.151 0.000 0.869 61 E CB -0.513 28.948 29.700 -0.399 0.000 0.773 61 E HN 0.574 nan 8.360 nan 0.000 0.466 62 I N -0.141 120.371 120.570 -0.097 0.000 2.493 62 I HA -0.208 3.962 4.170 -0.000 0.000 0.254 62 I C 1.745 177.850 176.117 -0.020 0.000 1.160 62 I CA 0.735 62.005 61.300 -0.050 0.000 1.445 62 I CB 0.040 38.015 38.000 -0.042 0.000 1.086 62 I HN 0.172 nan 8.210 nan 0.000 0.433 63 L N 0.420 121.633 121.223 -0.018 0.000 2.095 63 L HA -0.140 4.200 4.340 -0.000 0.000 0.204 63 L C 2.352 179.219 176.870 -0.004 0.000 1.080 63 L CA 1.131 55.971 54.840 -0.000 0.000 0.759 63 L CB -0.871 41.192 42.059 0.006 0.000 0.914 63 L HN 0.252 nan 8.230 nan 0.000 0.439 64 E N 0.688 120.882 120.200 -0.009 0.000 2.478 64 E HA -0.120 4.230 4.350 -0.000 0.000 0.198 64 E C 1.820 178.415 176.600 -0.008 0.000 1.046 64 E CA 0.799 57.194 56.400 -0.007 0.000 0.870 64 E CB -0.008 29.692 29.700 -0.001 0.000 0.818 64 E HN 0.405 nan 8.360 nan 0.000 0.527 65 L N -0.249 120.968 121.223 -0.009 0.000 2.208 65 L HA 0.275 4.615 4.340 -0.000 0.000 0.196 65 L C 1.755 178.626 176.870 0.002 0.000 1.130 65 L CA 0.626 55.463 54.840 -0.005 0.000 0.791 65 L CB -0.539 41.515 42.059 -0.008 0.000 0.969 65 L HN 0.097 nan 8.230 nan 0.000 0.468 66 A N 0.077 122.906 122.820 0.015 0.000 2.253 66 A HA 0.181 4.501 4.320 -0.000 0.000 0.225 66 A C 1.338 178.915 177.584 -0.012 0.000 1.521 66 A CA 0.986 53.045 52.037 0.037 0.000 1.494 66 A CB -1.378 17.672 19.000 0.083 0.000 0.804 66 A HN 0.546 nan 8.150 nan 0.000 0.614 67 G N -0.071 108.708 108.800 -0.036 0.000 2.894 67 G HA2 0.002 3.962 3.960 -0.000 0.000 0.202 67 G HA3 0.002 3.962 3.960 -0.000 0.000 0.202 67 G C 1.105 175.954 174.900 -0.084 0.000 1.130 67 G CA 0.518 45.578 45.100 -0.066 0.000 0.820 67 G HN 0.525 nan 8.290 nan 0.000 0.647 68 N N 2.421 121.092 118.700 -0.049 0.000 2.060 68 N HA -0.174 4.566 4.740 -0.000 0.000 0.195 68 N C 2.316 177.799 175.510 -0.046 0.000 1.028 68 N CA 1.702 54.728 53.050 -0.041 0.000 0.861 68 N CB -0.926 37.549 38.487 -0.021 0.000 1.029 68 N HN 0.362 nan 8.380 nan 0.000 0.428 69 A N 1.435 124.235 122.820 -0.033 0.000 1.852 69 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 69 A C 2.480 180.009 177.584 -0.091 0.000 1.215 69 A CA 3.031 55.062 52.037 -0.009 0.000 0.641 69 A CB -1.476 17.558 19.000 0.056 0.000 0.838 69 A HN 0.396 nan 8.150 nan 0.000 0.450 70 A N -0.764 121.875 122.820 -0.302 0.000 1.971 70 A HA -0.300 4.020 4.320 -0.000 0.000 0.222 70 A C 2.303 179.714 177.584 -0.289 0.000 1.182 70 A CA 2.375 53.994 52.037 -0.696 0.000 0.649 70 A CB -0.615 17.945 19.000 -0.734 0.000 0.818 70 A HN 0.614 nan 8.150 nan 0.000 0.458 71 R N -0.705 119.699 120.500 -0.160 0.000 2.057 71 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 71 R C 1.552 177.822 176.300 -0.050 0.000 1.136 71 R CA 1.567 57.616 56.100 -0.086 0.000 0.952 71 R CB -0.574 29.689 30.300 -0.061 0.000 0.848 71 R HN 0.443 nan 8.270 nan 0.000 0.430 72 D N 1.031 121.410 120.400 -0.035 0.000 2.248 72 D HA -0.231 4.409 4.640 -0.000 0.000 0.189 72 D C 0.666 176.967 176.300 0.001 0.000 1.011 72 D CA 1.622 55.616 54.000 -0.010 0.000 0.868 72 D CB -0.595 40.207 40.800 0.003 0.000 0.931 72 D HN 0.441 nan 8.370 nan 0.000 0.449 73 N N 0.499 119.206 118.700 0.012 0.000 2.410 73 N HA 0.048 4.788 4.740 -0.000 0.000 0.231 73 N C -0.585 174.934 175.510 0.014 0.000 1.172 73 N CA -0.119 52.947 53.050 0.028 0.000 0.849 73 N CB 0.123 38.651 38.487 0.067 0.000 1.116 73 N HN 0.084 nan 8.380 nan 0.000 0.485 74 K N 0.326 120.722 120.400 -0.007 0.000 3.278 74 K HA -0.196 4.124 4.320 -0.000 0.000 0.270 74 K C -0.804 175.790 176.600 -0.010 0.000 0.955 74 K CA 0.834 57.115 56.287 -0.011 0.000 0.723 74 K CB -0.802 31.697 32.500 -0.001 0.000 1.382 74 K HN 0.182 nan 8.250 nan 0.000 0.461 75 K N -0.498 119.882 120.400 -0.033 0.000 2.443 75 K HA 0.421 4.741 4.320 -0.000 0.000 0.251 75 K C 0.544 177.099 176.600 -0.075 0.000 0.972 75 K CA -0.603 55.668 56.287 -0.026 0.000 0.833 75 K CB 1.954 34.475 32.500 0.035 0.000 1.317 75 K HN 0.161 nan 8.250 nan 0.000 0.441 76 T N -1.913 112.616 114.554 -0.041 0.000 3.252 76 T HA 0.280 4.630 4.350 -0.000 0.000 0.286 76 T C 0.350 175.036 174.700 -0.023 0.000 1.013 76 T CA -0.402 61.671 62.100 -0.044 0.000 0.914 76 T CB 0.192 69.047 68.868 -0.022 0.000 1.131 76 T HN 0.383 nan 8.240 nan 0.000 0.529 77 R N 1.946 122.447 120.500 0.002 0.000 2.734 77 R HA 0.388 4.728 4.340 -0.000 0.000 0.268 77 R C -0.739 175.647 176.300 0.144 0.000 1.785 77 R CA -0.631 55.501 56.100 0.053 0.000 1.461 77 R CB 0.253 30.591 30.300 0.063 0.000 1.308 77 R HN 0.404 nan 8.270 nan 0.000 0.586 78 I N 5.656 126.283 120.570 0.094 0.000 3.015 78 I HA -0.165 4.005 4.170 -0.000 0.000 0.309 78 I C 0.752 177.052 176.117 0.305 0.000 1.229 78 I CA 0.608 62.064 61.300 0.261 0.000 1.430 78 I CB -0.276 37.804 38.000 0.134 0.000 1.347 78 I HN 0.382 nan 8.210 nan 0.000 0.544 79 I N 5.436 126.192 120.570 0.309 0.000 3.540 79 I HA 0.563 4.733 4.170 -0.000 0.000 0.288 79 I C -2.160 173.885 176.117 -0.120 0.000 1.169 79 I CA -2.242 59.032 61.300 -0.044 0.000 1.038 79 I CB -0.333 37.579 38.000 -0.147 0.000 1.338 79 I HN 0.126 nan 8.210 nan 0.000 0.507 80 P HA -0.086 nan 4.420 nan 0.000 0.216 80 P C 1.576 178.806 177.300 -0.118 0.000 1.153 80 P CA 1.377 64.429 63.100 -0.081 0.000 0.848 80 P CB -0.002 31.662 31.700 -0.060 0.000 0.787 81 R N 0.400 120.777 120.500 -0.204 0.000 2.122 81 R HA -0.238 4.102 4.340 -0.000 0.000 0.236 81 R C 2.261 178.489 176.300 -0.121 0.000 1.129 81 R CA 2.300 58.295 56.100 -0.174 0.000 0.925 81 R CB -1.814 28.356 30.300 -0.216 0.000 0.850 81 R HN 0.297 nan 8.270 nan 0.000 0.431 82 H N -0.104 118.966 119.070 -0.000 0.000 2.357 82 H HA -0.168 4.388 4.556 -0.000 0.000 0.296 82 H C 2.164 177.491 175.328 -0.002 0.000 1.108 82 H CA 1.641 57.689 56.048 -0.001 0.000 1.273 82 H CB -0.393 29.369 29.762 -0.000 0.000 1.367 82 H HN 0.161 nan 8.280 nan 0.000 0.498 83 L N 0.279 121.554 121.223 0.086 0.000 1.989 83 L HA -0.269 4.070 4.340 -0.000 0.000 0.211 83 L C 2.689 179.575 176.870 0.026 0.000 1.071 83 L CA 1.832 56.703 54.840 0.052 0.000 0.749 83 L CB -0.337 41.739 42.059 0.029 0.000 0.890 83 L HN 0.350 nan 8.230 nan 0.000 0.431 84 Q N -0.114 119.690 119.800 0.007 0.000 2.364 84 Q HA -0.176 4.164 4.340 -0.000 0.000 0.207 84 Q C 1.879 177.885 176.000 0.010 0.000 0.970 84 Q CA 1.382 57.187 55.803 0.002 0.000 0.888 84 Q CB -0.117 28.615 28.738 -0.011 0.000 0.951 84 Q HN 0.483 nan 8.270 nan 0.000 0.469 85 L N -0.402 120.836 121.223 0.024 0.000 2.068 85 L HA 0.045 4.385 4.340 -0.000 0.000 0.204 85 L C 2.360 179.247 176.870 0.028 0.000 1.076 85 L CA 0.928 55.786 54.840 0.030 0.000 0.753 85 L CB -0.785 41.306 42.059 0.054 0.000 0.910 85 L HN 0.354 nan 8.230 nan 0.000 0.439 86 A N -0.082 122.759 122.820 0.035 0.000 1.848 86 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 86 A C 2.278 179.868 177.584 0.010 0.000 1.220 86 A CA 2.513 54.562 52.037 0.021 0.000 0.645 86 A CB -1.297 17.717 19.000 0.024 0.000 0.842 86 A HN 0.143 nan 8.150 nan 0.000 0.451 87 V N 0.063 119.981 119.914 0.007 0.000 2.222 87 V HA -0.361 3.759 4.120 -0.000 0.000 0.252 87 V C 2.858 178.952 176.094 0.000 0.000 1.060 87 V CA 2.659 64.959 62.300 -0.001 0.000 1.027 87 V CB -0.917 30.905 31.823 -0.001 0.000 0.644 87 V HN 0.541 nan 8.190 nan 0.000 0.448 88 R N 0.035 120.537 120.500 0.003 0.000 2.062 88 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 88 R C 1.904 178.207 176.300 0.004 0.000 1.128 88 R CA 0.897 56.999 56.100 0.003 0.000 0.960 88 R CB -1.546 28.756 30.300 0.003 0.000 0.855 88 R HN 0.505 nan 8.270 nan 0.000 0.432 89 N N 1.611 120.315 118.700 0.007 0.000 2.635 89 N HA -0.109 4.631 4.740 -0.000 0.000 0.191 89 N C -0.388 175.125 175.510 0.005 0.000 1.155 89 N CA 0.576 53.630 53.050 0.007 0.000 0.927 89 N CB -0.004 38.489 38.487 0.010 0.000 0.976 89 N HN 0.328 nan 8.380 nan 0.000 0.448 90 D N -0.207 120.195 120.400 0.003 0.000 2.649 90 D HA 0.066 4.706 4.640 -0.000 0.000 0.249 90 D C 0.477 176.778 176.300 0.001 0.000 1.112 90 D CA -0.345 53.656 54.000 0.001 0.000 0.850 90 D CB 2.041 42.840 40.800 -0.002 0.000 1.399 90 D HN -0.080 nan 8.370 nan 0.000 0.503 91 E N 2.339 122.540 120.200 0.003 0.000 2.031 91 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 91 E C 1.240 177.842 176.600 0.003 0.000 0.994 91 E CA 1.536 57.939 56.400 0.004 0.000 0.800 91 E CB 0.330 30.034 29.700 0.006 0.000 0.752 91 E HN 0.557 nan 8.360 nan 0.000 0.447 92 E N -0.239 119.963 120.200 0.003 0.000 2.107 92 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 92 E C 2.092 178.690 176.600 -0.004 0.000 0.982 92 E CA 0.542 56.944 56.400 0.004 0.000 0.809 92 E CB 0.122 29.828 29.700 0.009 0.000 0.756 92 E HN 0.228 nan 8.360 nan 0.000 0.459 93 L N 0.776 121.993 121.223 -0.011 0.000 1.988 93 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 93 L C 2.350 179.214 176.870 -0.010 0.000 1.071 93 L CA 0.903 55.732 54.840 -0.018 0.000 0.744 93 L CB -0.601 41.444 42.059 -0.024 0.000 0.893 93 L HN 0.167 nan 8.230 nan 0.000 0.433 94 N N 0.833 119.530 118.700 -0.006 0.000 2.112 94 N HA -0.317 4.423 4.740 -0.000 0.000 0.200 94 N C 1.764 177.273 175.510 -0.001 0.000 1.011 94 N CA 2.179 55.227 53.050 -0.002 0.000 0.891 94 N CB -0.182 38.305 38.487 -0.000 0.000 1.060 94 N HN 0.156 nan 8.380 nan 0.000 0.478 95 K N 0.010 120.410 120.400 0.000 0.000 2.147 95 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 95 K C 1.858 178.459 176.600 0.002 0.000 1.049 95 K CA 0.829 57.117 56.287 0.002 0.000 0.936 95 K CB -0.667 31.836 32.500 0.004 0.000 0.722 95 K HN 0.260 nan 8.250 nan 0.000 0.446 96 L N 0.332 121.555 121.223 -0.001 0.000 2.217 96 L HA 0.173 4.513 4.340 -0.000 0.000 0.211 96 L C 0.368 177.237 176.870 -0.001 0.000 1.107 96 L CA 1.472 56.311 54.840 -0.002 0.000 0.783 96 L CB -0.001 42.053 42.059 -0.009 0.000 0.919 96 L HN 0.223 nan 8.230 nan 0.000 0.442 97 L N -0.824 120.398 121.223 -0.002 0.000 2.637 97 L HA 0.427 4.767 4.340 -0.000 0.000 0.241 97 L C 1.267 178.137 176.870 -0.000 0.000 1.398 97 L CA 0.046 54.886 54.840 -0.001 0.000 0.895 97 L CB 0.351 42.409 42.059 -0.003 0.000 1.183 97 L HN 0.030 nan 8.230 nan 0.000 0.497 98 G N 0.032 108.833 108.800 0.001 0.000 2.603 98 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.214 98 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.214 98 G C 1.300 176.201 174.900 0.002 0.000 1.140 98 G CA 0.013 45.114 45.100 0.002 0.000 0.800 98 G HN 0.232 nan 8.290 nan 0.000 0.533 99 R N -0.025 120.476 120.500 0.002 0.000 2.577 99 R HA 0.371 4.711 4.340 -0.000 0.000 0.344 99 R C -0.230 176.071 176.300 0.002 0.000 1.037 99 R CA -0.227 55.874 56.100 0.002 0.000 1.102 99 R CB 0.212 30.514 30.300 0.004 0.000 1.313 99 R HN 0.217 nan 8.270 nan 0.000 0.561 100 V N 0.443 120.358 119.914 0.002 0.000 2.973 100 V HA 0.516 4.636 4.120 -0.000 0.000 0.314 100 V C 0.134 176.228 176.094 -0.000 0.000 1.066 100 V CA -0.103 62.198 62.300 0.001 0.000 1.021 100 V CB 2.222 34.045 31.823 0.001 0.000 1.076 100 V HN 0.122 nan 8.190 nan 0.000 0.462 101 T N 3.006 117.560 114.554 -0.001 0.000 2.923 101 T HA 0.623 4.973 4.350 -0.000 0.000 0.311 101 T C -1.390 173.308 174.700 -0.003 0.000 1.183 101 T CA -0.195 61.904 62.100 -0.002 0.000 1.020 101 T CB 1.531 70.398 68.868 -0.002 0.000 1.165 101 T HN 0.315 nan 8.240 nan 0.000 0.482 102 I N 2.547 123.114 120.570 -0.006 0.000 2.468 102 I HA 0.565 4.735 4.170 -0.000 0.000 0.284 102 I C 0.419 176.529 176.117 -0.012 0.000 1.038 102 I CA -0.363 60.932 61.300 -0.008 0.000 1.083 102 I CB 1.405 39.400 38.000 -0.008 0.000 1.223 102 I HN 0.826 nan 8.210 nan 0.000 0.443 103 A N 5.560 128.373 122.820 -0.011 0.000 2.555 103 A HA 0.166 4.485 4.320 -0.000 0.000 0.233 103 A C 0.743 178.314 177.584 -0.021 0.000 1.060 103 A CA -0.013 52.016 52.037 -0.014 0.000 0.759 103 A CB 0.032 19.026 19.000 -0.011 0.000 0.995 103 A HN 0.756 nan 8.150 nan 0.000 0.506 104 Q N 0.408 120.195 119.800 -0.022 0.000 2.372 104 Q HA -0.253 4.087 4.340 -0.000 0.000 0.333 104 Q C 1.285 177.264 176.000 -0.035 0.000 1.285 104 Q CA 1.033 56.819 55.803 -0.029 0.000 0.983 104 Q CB -2.200 26.517 28.738 -0.034 0.000 1.229 104 Q HN 1.188 nan 8.270 nan 0.000 0.442 105 G N 0.356 109.141 108.800 -0.026 0.000 2.446 105 G HA2 0.049 4.008 3.960 -0.000 0.000 0.217 105 G HA3 0.049 4.008 3.960 -0.000 0.000 0.217 105 G C 0.846 175.728 174.900 -0.029 0.000 1.168 105 G CA 0.938 46.023 45.100 -0.026 0.000 0.771 105 G HN 1.171 nan 8.290 nan 0.000 0.551 106 G N -1.422 107.364 108.800 -0.024 0.000 2.757 106 G HA2 0.205 4.165 3.960 -0.000 0.000 0.686 106 G HA3 0.205 4.165 3.960 -0.000 0.000 0.686 106 G C -0.090 174.802 174.900 -0.013 0.000 1.452 106 G CA 0.024 45.112 45.100 -0.020 0.000 0.922 106 G HN 1.579 nan 8.290 nan 0.000 0.588 107 V N 0.195 120.104 119.914 -0.009 0.000 3.096 107 V HA 0.828 4.948 4.120 -0.000 0.000 0.319 107 V C 1.078 177.171 176.094 -0.002 0.000 1.082 107 V CA -1.422 60.875 62.300 -0.005 0.000 1.022 107 V CB 1.742 33.563 31.823 -0.003 0.000 1.103 107 V HN 0.934 nan 8.190 nan 0.000 0.455 108 L N 2.517 123.741 121.223 0.001 0.000 2.315 108 L HA 0.380 4.720 4.340 -0.000 0.000 0.283 108 L C -2.015 174.857 176.870 0.003 0.000 1.089 108 L CA -1.350 53.492 54.840 0.003 0.000 0.833 108 L CB 0.806 42.868 42.059 0.004 0.000 1.170 108 L HN 0.585 nan 8.230 nan 0.000 0.442 109 P HA 0.070 nan 4.420 nan 0.000 0.264 109 P C -0.847 176.455 177.300 0.004 0.000 1.183 109 P CA 0.278 63.380 63.100 0.004 0.000 0.763 109 P CB 0.406 32.109 31.700 0.005 0.000 0.807 110 N N 2.105 120.807 118.700 0.003 0.000 3.993 110 N HA 0.387 5.127 4.740 -0.000 0.000 0.204 110 N C -2.116 173.395 175.510 0.002 0.000 1.071 110 N CA -0.416 52.636 53.050 0.002 0.000 1.076 110 N CB 0.552 39.041 38.487 0.002 0.000 1.644 110 N HN 0.136 nan 8.380 nan 0.000 0.650 111 I N 1.923 122.495 120.570 0.002 0.000 2.569 111 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 111 I C -0.218 175.900 176.117 0.002 0.000 1.088 111 I CA -0.665 60.635 61.300 0.002 0.000 1.047 111 I CB 2.028 40.029 38.000 0.002 0.000 1.237 111 I HN 0.411 nan 8.210 nan 0.000 0.421 112 Q N 2.628 122.429 119.800 0.001 0.000 2.454 112 Q HA 0.224 4.564 4.340 -0.000 0.000 0.247 112 Q C 0.736 176.737 176.000 0.001 0.000 1.028 112 Q CA 0.115 55.918 55.803 0.001 0.000 0.910 112 Q CB 1.110 29.849 28.738 0.001 0.000 1.276 112 Q HN 0.712 nan 8.270 nan 0.000 0.489 113 S N 0.603 116.304 115.700 0.001 0.000 2.356 113 S HA -0.103 4.367 4.470 -0.000 0.000 0.219 113 S C 1.780 176.381 174.600 0.001 0.000 1.036 113 S CA 1.051 59.252 58.200 0.001 0.000 0.965 113 S CB -0.221 62.980 63.200 0.001 0.000 0.864 113 S HN 0.630 nan 8.310 nan 0.000 0.471 114 V N 0.979 120.893 119.914 0.001 0.000 2.982 114 V HA -0.009 4.111 4.120 -0.000 0.000 0.265 114 V C 1.391 177.485 176.094 0.001 0.000 1.122 114 V CA 1.511 63.812 62.300 0.001 0.000 1.143 114 V CB -1.072 30.751 31.823 0.001 0.000 0.726 114 V HN 0.435 nan 8.190 nan 0.000 0.507 115 L N -0.579 120.644 121.223 0.001 0.000 2.558 115 L HA 0.333 4.673 4.340 -0.000 0.000 0.225 115 L C 0.989 177.860 176.870 0.001 0.000 1.128 115 L CA 0.194 55.034 54.840 0.001 0.000 0.868 115 L CB -0.078 41.981 42.059 0.001 0.000 1.006 115 L HN 0.273 nan 8.230 nan 0.000 0.454 116 L N 1.656 122.880 121.223 0.001 0.000 2.312 116 L HA 0.327 4.667 4.340 -0.000 0.000 0.281 116 L C -1.832 175.039 176.870 0.001 0.000 1.070 116 L CA -1.777 53.063 54.840 0.001 0.000 0.805 116 L CB 1.012 43.072 42.059 0.001 0.000 1.174 116 L HN -0.109 nan 8.230 nan 0.000 0.434 117 P HA 0.374 nan 4.420 nan 0.000 0.284 117 P C -0.989 176.311 177.300 0.001 0.000 1.253 117 P CA -0.507 62.593 63.100 0.001 0.000 0.800 117 P CB 2.086 33.786 31.700 0.001 0.000 0.961 118 K N 0.618 121.019 120.400 0.001 0.000 1.720 118 K HA 0.249 4.569 4.320 -0.000 0.000 0.280 118 K C -0.387 176.214 176.600 0.001 0.000 0.884 118 K CA -1.197 55.090 56.287 0.001 0.000 0.689 118 K CB -0.115 32.386 32.500 0.001 0.000 2.795 118 K HN 0.188 nan 8.250 nan 0.000 0.998 119 K N 2.819 123.220 120.400 0.001 0.000 4.863 119 K HA -0.234 4.086 4.320 -0.000 0.000 0.277 119 K C -0.222 176.378 176.600 0.001 0.000 0.662 119 K CA 1.284 57.571 56.287 0.001 0.000 0.717 119 K CB -1.540 30.961 32.500 0.001 0.000 2.144 119 K HN 0.643 nan 8.250 nan 0.000 0.366 120 T N 0.000 114.554 114.554 0.001 0.000 3.816 120 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 120 T CA 0.000 62.100 62.100 0.001 0.000 1.349 120 T CB 0.000 68.868 68.868 0.001 0.000 0.612 120 T HN 0.000 nan 8.240 nan 0.000 0.658