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 3pyq_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.383 122.952 120.570 -0.002 0.000 2.488 4 I HA 0.386 4.556 4.170 -0.000 0.000 0.299 4 I C -0.198 175.918 176.117 -0.002 0.000 0.984 4 I CA -0.414 60.885 61.300 -0.002 0.000 1.250 4 I CB 1.295 39.294 38.000 -0.002 0.000 1.389 4 I HN 0.166 nan 8.210 nan 0.000 0.488 5 R N 6.060 126.559 120.500 -0.002 0.000 2.575 5 R HA 0.690 5.030 4.340 -0.000 0.000 0.293 5 R C -1.283 175.015 176.300 -0.003 0.000 0.983 5 R CA -0.579 55.520 56.100 -0.002 0.000 0.887 5 R CB 2.266 32.564 30.300 -0.002 0.000 1.184 5 R HN 0.745 nan 8.270 nan 0.000 0.445 6 I N 0.902 121.470 120.570 -0.003 0.000 2.465 6 I HA 0.545 4.715 4.170 -0.000 0.000 0.291 6 I C -0.956 175.159 176.117 -0.005 0.000 1.014 6 I CA -0.973 60.324 61.300 -0.005 0.000 1.093 6 I CB 2.037 40.034 38.000 -0.005 0.000 1.267 6 I HN 0.276 nan 8.210 nan 0.000 0.431 7 K N 6.085 126.480 120.400 -0.007 0.000 2.185 7 K HA 0.536 4.856 4.320 -0.000 0.000 0.269 7 K C -1.092 175.500 176.600 -0.012 0.000 0.987 7 K CA -0.679 55.603 56.287 -0.008 0.000 0.865 7 K CB 2.358 34.852 32.500 -0.011 0.000 1.090 7 K HN 0.593 nan 8.250 nan 0.000 0.450 8 L N 4.121 125.338 121.223 -0.009 0.000 2.581 8 L HA 0.300 4.640 4.340 -0.000 0.000 0.241 8 L C 0.190 177.050 176.870 -0.016 0.000 1.265 8 L CA -0.108 54.723 54.840 -0.014 0.000 0.954 8 L CB 0.588 42.643 42.059 -0.007 0.000 1.269 8 L HN 0.311 nan 8.230 nan 0.000 0.475 9 R N 0.376 120.855 120.500 -0.035 0.000 2.679 9 R HA 0.780 5.120 4.340 -0.000 0.000 0.269 9 R C 0.398 176.638 176.300 -0.101 0.000 1.076 9 R CA -0.054 56.013 56.100 -0.055 0.000 1.160 9 R CB 0.868 31.123 30.300 -0.076 0.000 1.054 9 R HN 0.552 nan 8.270 nan 0.000 0.507 10 G N -0.012 108.705 108.800 -0.140 0.000 2.316 10 G HA2 0.198 4.158 3.960 -0.000 0.000 0.296 10 G HA3 0.198 4.158 3.960 -0.000 0.000 0.296 10 G C -0.738 174.061 174.900 -0.170 0.000 1.399 10 G CA -0.856 44.108 45.100 -0.225 0.000 0.833 10 G HN 0.452 nan 8.290 nan 0.000 0.565 11 F N -0.321 119.647 119.950 0.031 0.000 2.231 11 F HA 0.278 4.805 4.527 0.000 0.000 0.267 11 F C 1.371 177.121 175.800 -0.084 0.000 1.108 11 F CA 0.247 58.281 58.000 0.055 0.000 1.098 11 F CB 0.194 39.220 39.000 0.043 0.000 1.088 11 F HN 0.282 nan 8.300 nan 0.000 0.541 12 D N 0.660 121.135 120.400 0.125 0.000 2.472 12 D HA -0.079 4.561 4.640 -0.000 0.000 0.248 12 D C 1.156 177.300 176.300 -0.259 0.000 1.174 12 D CA 0.298 54.263 54.000 -0.059 0.000 0.883 12 D CB 0.337 41.114 40.800 -0.039 0.000 1.149 12 D HN 0.397 nan 8.370 nan 0.000 0.488 13 H N 3.634 122.408 119.070 -0.494 0.000 2.524 13 H HA 0.011 4.567 4.556 -0.000 0.000 0.282 13 H C 0.849 176.083 175.328 -0.157 0.000 1.016 13 H CA 0.701 56.484 56.048 -0.442 0.000 1.270 13 H CB 0.267 29.824 29.762 -0.343 0.000 1.394 13 H HN 0.366 nan 8.280 nan 0.000 0.568 14 K N 0.780 120.750 120.400 -0.718 0.000 2.103 14 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 14 K C 2.369 178.840 176.600 -0.215 0.000 1.052 14 K CA 1.749 57.756 56.287 -0.466 0.000 0.945 14 K CB 0.045 32.302 32.500 -0.405 0.000 0.722 14 K HN 0.478 nan 8.250 nan 0.000 0.443 15 T N -0.426 114.025 114.554 -0.172 0.000 3.043 15 T HA 0.027 4.377 4.350 -0.000 0.000 0.263 15 T C 1.787 176.440 174.700 -0.078 0.000 1.094 15 T CA 0.200 62.242 62.100 -0.097 0.000 1.127 15 T CB 0.042 68.870 68.868 -0.066 0.000 0.905 15 T HN -0.039 nan 8.240 nan 0.000 0.490 16 L N 1.717 122.884 121.223 -0.093 0.000 2.179 16 L HA 0.117 4.457 4.340 -0.000 0.000 0.208 16 L C 2.121 178.974 176.870 -0.028 0.000 1.096 16 L CA 1.880 56.687 54.840 -0.055 0.000 0.779 16 L CB -0.929 41.096 42.059 -0.056 0.000 0.922 16 L HN 0.349 nan 8.230 nan 0.000 0.443 17 D N -0.536 119.842 120.400 -0.036 0.000 2.194 17 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 17 D C 2.119 178.408 176.300 -0.018 0.000 0.964 17 D CA 1.132 55.126 54.000 -0.010 0.000 0.846 17 D CB 0.429 41.228 40.800 -0.001 0.000 0.962 17 D HN 0.240 nan 8.370 nan 0.000 0.490 18 A N 0.046 122.845 122.820 -0.036 0.000 1.897 18 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 18 A C 2.316 179.887 177.584 -0.021 0.000 1.181 18 A CA 2.058 54.078 52.037 -0.029 0.000 0.620 18 A CB -0.787 18.191 19.000 -0.037 0.000 0.821 18 A HN 0.356 nan 8.150 nan 0.000 0.443 19 S N -0.331 115.355 115.700 -0.023 0.000 2.436 19 S HA 0.245 4.715 4.470 -0.000 0.000 0.228 19 S C 1.973 176.566 174.600 -0.012 0.000 1.014 19 S CA 0.963 59.153 58.200 -0.018 0.000 0.950 19 S CB -0.316 62.871 63.200 -0.022 0.000 0.784 19 S HN 0.754 nan 8.310 nan 0.000 0.504 20 A N 1.486 124.301 122.820 -0.008 0.000 1.930 20 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 20 A C 2.282 179.866 177.584 0.000 0.000 1.176 20 A CA 1.165 53.201 52.037 -0.001 0.000 0.632 20 A CB -0.702 18.302 19.000 0.007 0.000 0.819 20 A HN 0.598 nan 8.150 nan 0.000 0.445 21 Q N -0.547 119.252 119.800 -0.001 0.000 2.172 21 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 21 Q C 2.046 178.045 176.000 -0.002 0.000 0.964 21 Q CA 1.204 57.007 55.803 0.000 0.000 0.855 21 Q CB -0.070 28.668 28.738 0.000 0.000 0.918 21 Q HN 0.415 nan 8.270 nan 0.000 0.444 22 K N 1.093 121.490 120.400 -0.005 0.000 2.026 22 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 22 K C 1.918 178.516 176.600 -0.005 0.000 1.048 22 K CA 1.193 57.476 56.287 -0.006 0.000 0.929 22 K CB -0.366 32.129 32.500 -0.008 0.000 0.713 22 K HN 0.337 nan 8.250 nan 0.000 0.439 23 I N 0.665 121.232 120.570 -0.004 0.000 2.394 23 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 23 I C 2.230 178.346 176.117 -0.002 0.000 1.136 23 I CA 0.630 61.928 61.300 -0.004 0.000 1.425 23 I CB -0.148 37.849 38.000 -0.004 0.000 1.079 23 I HN -0.132 nan 8.210 nan 0.000 0.425 24 V N 0.827 120.741 119.914 -0.001 0.000 2.427 24 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 24 V C 2.306 178.400 176.094 -0.000 0.000 1.051 24 V CA 1.749 64.049 62.300 0.000 0.000 1.048 24 V CB -0.594 31.231 31.823 0.002 0.000 0.666 24 V HN 0.444 nan 8.190 nan 0.000 0.456 25 E N 0.468 120.668 120.200 -0.001 0.000 2.072 25 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 25 E C 2.311 178.910 176.600 -0.001 0.000 0.982 25 E CA 1.198 57.598 56.400 -0.001 0.000 0.803 25 E CB -0.292 29.408 29.700 -0.001 0.000 0.755 25 E HN 0.582 nan 8.360 nan 0.000 0.453 26 A N 1.266 124.085 122.820 -0.002 0.000 2.014 26 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 26 A C 2.264 179.847 177.584 -0.002 0.000 1.163 26 A CA 1.443 53.478 52.037 -0.002 0.000 0.652 26 A CB -0.263 18.735 19.000 -0.003 0.000 0.808 26 A HN 0.267 nan 8.150 nan 0.000 0.449 27 A N -0.537 122.282 122.820 -0.002 0.000 1.911 27 A HA 0.068 4.388 4.320 -0.000 0.000 0.212 27 A C 2.221 179.805 177.584 -0.001 0.000 1.189 27 A CA 0.908 52.944 52.037 -0.001 0.000 0.639 27 A CB -0.261 18.738 19.000 -0.001 0.000 0.839 27 A HN 0.454 nan 8.150 nan 0.000 0.449 28 R N -0.781 119.719 120.500 -0.001 0.000 2.093 28 R HA 0.023 4.363 4.340 -0.000 0.000 0.224 28 R C 2.213 178.513 176.300 -0.000 0.000 1.101 28 R CA 1.138 57.238 56.100 -0.000 0.000 0.979 28 R CB -0.184 30.116 30.300 0.000 0.000 0.877 28 R HN 0.430 nan 8.270 nan 0.000 0.441 29 R N 1.060 121.560 120.500 -0.001 0.000 2.323 29 R HA -0.027 4.313 4.340 -0.000 0.000 0.198 29 R C 0.258 176.557 176.300 -0.001 0.000 0.988 29 R CA 1.195 57.295 56.100 -0.001 0.000 1.041 29 R CB 0.288 30.587 30.300 -0.001 0.000 0.926 29 R HN 0.149 nan 8.270 nan 0.000 0.476 30 S N -2.308 113.391 115.700 -0.001 0.000 3.078 30 S HA 0.371 4.841 4.470 -0.000 0.000 0.248 30 S C -0.119 174.481 174.600 -0.001 0.000 0.857 30 S CA -0.217 57.983 58.200 -0.001 0.000 1.139 30 S CB 1.173 64.373 63.200 -0.001 0.000 1.186 30 S HN 0.333 nan 8.310 nan 0.000 0.567 31 G N 0.708 109.507 108.800 -0.001 0.000 2.428 31 G HA2 0.667 4.627 3.960 -0.000 0.000 0.305 31 G HA3 0.667 4.627 3.960 -0.000 0.000 0.305 31 G C -0.111 174.788 174.900 -0.001 0.000 1.260 31 G CA -0.061 45.038 45.100 -0.001 0.000 0.853 31 G HN 0.782 nan 8.290 nan 0.000 0.480 32 A N -0.681 122.139 122.820 -0.001 0.000 2.311 32 A HA 0.593 4.913 4.320 -0.000 0.000 0.269 32 A C 0.704 178.288 177.584 -0.000 0.000 1.514 32 A CA 0.366 52.403 52.037 -0.000 0.000 0.827 32 A CB -0.485 18.515 19.000 -0.000 0.000 1.358 32 A HN 0.718 nan 8.150 nan 0.000 0.549 33 Q N -1.622 118.177 119.800 -0.000 0.000 2.354 33 Q HA 0.530 4.870 4.340 -0.000 0.000 0.244 33 Q C -1.359 174.641 176.000 0.000 0.000 0.969 33 Q CA -0.184 55.619 55.803 0.000 0.000 0.885 33 Q CB 1.336 30.074 28.738 0.000 0.000 1.241 33 Q HN 0.358 nan 8.270 nan 0.000 0.461 34 V N 1.444 121.358 119.914 0.001 0.000 2.653 34 V HA 0.131 4.251 4.120 -0.000 0.000 0.298 34 V C -0.586 175.509 176.094 0.001 0.000 1.097 34 V CA -0.911 61.389 62.300 0.001 0.000 0.908 34 V CB 1.884 33.707 31.823 0.000 0.000 1.024 34 V HN 0.921 nan 8.190 nan 0.000 0.435 35 S N 3.491 119.191 115.700 0.001 0.000 2.525 35 S HA 0.439 4.909 4.470 -0.000 0.000 0.285 35 S C 0.836 175.438 174.600 0.003 0.000 1.283 35 S CA 0.196 58.398 58.200 0.002 0.000 1.072 35 S CB 1.104 64.305 63.200 0.002 0.000 0.867 35 S HN 1.327 nan 8.310 nan 0.000 0.492 36 G N 2.852 111.655 108.800 0.004 0.000 2.744 36 G HA2 0.367 4.327 3.960 -0.000 0.000 0.257 36 G HA3 0.367 4.327 3.960 -0.000 0.000 0.257 36 G C -2.724 172.180 174.900 0.008 0.000 1.244 36 G CA -1.448 43.655 45.100 0.006 0.000 0.916 36 G HN 0.620 nan 8.290 nan 0.000 0.564 37 P HA 0.108 nan 4.420 nan 0.000 0.262 37 P C -0.365 176.944 177.300 0.015 0.000 1.199 37 P CA 0.530 63.638 63.100 0.014 0.000 0.763 37 P CB 0.294 32.005 31.700 0.019 0.000 0.790 38 I N 6.351 126.930 120.570 0.014 0.000 2.388 38 I HA 0.243 4.413 4.170 -0.000 0.000 0.281 38 I C -1.984 174.143 176.117 0.016 0.000 1.046 38 I CA -2.627 58.680 61.300 0.013 0.000 1.187 38 I CB 1.381 39.385 38.000 0.007 0.000 1.351 38 I HN 0.100 nan 8.210 nan 0.000 0.472 39 P HA 0.185 nan 4.420 nan 0.000 0.271 39 P C -0.547 176.759 177.300 0.011 0.000 1.220 39 P CA 0.137 63.253 63.100 0.026 0.000 0.768 39 P CB 1.300 33.018 31.700 0.030 0.000 0.848 40 L N 4.928 126.155 121.223 0.008 0.000 2.335 40 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 40 L C -1.924 174.933 176.870 -0.022 0.000 1.016 40 L CA -2.577 52.260 54.840 -0.005 0.000 0.805 40 L CB 0.735 42.792 42.059 -0.004 0.000 1.311 40 L HN 0.146 nan 8.230 nan 0.000 0.456 41 P HA 0.031 nan 4.420 nan 0.000 0.264 41 P C -0.835 176.429 177.300 -0.060 0.000 1.229 41 P CA 0.035 63.108 63.100 -0.044 0.000 0.780 41 P CB 0.092 31.771 31.700 -0.035 0.000 0.808 42 T N 5.818 120.312 114.554 -0.099 0.000 2.754 42 T HA 0.056 4.406 4.350 -0.000 0.000 0.282 42 T C 0.633 175.268 174.700 -0.108 0.000 0.923 42 T CA -0.326 61.685 62.100 -0.149 0.000 1.164 42 T CB -0.263 68.417 68.868 -0.313 0.000 0.873 42 T HN 0.125 nan 8.240 nan 0.000 0.537 43 R N 3.328 123.789 120.500 -0.066 0.000 2.343 43 R HA 0.236 4.576 4.340 -0.000 0.000 0.326 43 R C -0.481 175.792 176.300 -0.044 0.000 1.055 43 R CA -0.197 55.875 56.100 -0.046 0.000 0.961 43 R CB -0.088 30.199 30.300 -0.022 0.000 0.978 43 R HN 0.327 nan 8.270 nan 0.000 0.443 44 V N 4.758 124.631 119.914 -0.067 0.000 2.459 44 V HA 0.328 4.448 4.120 -0.000 0.000 0.295 44 V C 0.604 176.622 176.094 -0.127 0.000 1.029 44 V CA -0.925 61.329 62.300 -0.077 0.000 0.874 44 V CB 2.136 33.905 31.823 -0.090 0.000 0.985 44 V HN 0.504 nan 8.190 nan 0.000 0.438 45 R N 4.147 124.548 120.500 -0.166 0.000 2.391 45 R HA 0.360 4.700 4.340 -0.000 0.000 0.310 45 R C -0.172 175.821 176.300 -0.512 0.000 1.174 45 R CA -0.321 55.550 56.100 -0.381 0.000 1.118 45 R CB 0.440 30.504 30.300 -0.394 0.000 1.134 45 R HN 0.600 nan 8.270 nan 0.000 0.524 46 R N 2.635 122.890 120.500 -0.409 0.000 2.242 46 R HA 0.218 4.558 4.340 -0.000 0.000 0.334 46 R C -0.360 175.759 176.300 -0.301 0.000 1.071 46 R CA 0.242 56.173 56.100 -0.282 0.000 0.922 46 R CB 0.417 30.608 30.300 -0.182 0.000 1.023 46 R HN 0.290 nan 8.270 nan 0.000 0.458 47 F N 1.975 121.962 119.950 0.062 0.000 2.361 47 F HA 0.186 4.713 4.527 -0.000 0.000 0.364 47 F C 0.905 176.756 175.800 0.085 0.000 1.117 47 F CA -0.810 57.242 58.000 0.086 0.000 1.071 47 F CB 1.784 40.865 39.000 0.135 0.000 1.188 47 F HN 0.418 nan 8.300 nan 0.000 0.464 48 T N 1.028 115.749 114.554 0.279 0.000 2.907 48 T HA 0.794 5.144 4.350 -0.000 0.000 0.284 48 T C -0.672 174.089 174.700 0.102 0.000 1.004 48 T CA -0.729 61.490 62.100 0.197 0.000 1.063 48 T CB 2.007 70.998 68.868 0.205 0.000 0.992 48 T HN 0.467 nan 8.240 nan 0.000 0.483 49 V N 2.155 122.069 119.914 0.000 0.000 3.278 49 V HA 0.368 4.488 4.120 -0.000 0.000 0.288 49 V C -1.433 174.622 176.094 -0.065 0.000 1.514 49 V CA -1.261 61.029 62.300 -0.016 0.000 1.051 49 V CB 2.152 33.983 31.823 0.014 0.000 1.163 49 V HN 0.985 nan 8.190 nan 0.000 0.458 50 I N 2.844 123.395 120.570 -0.032 0.000 2.720 50 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 50 I C 1.465 177.567 176.117 -0.025 0.000 1.090 50 I CA 0.204 61.487 61.300 -0.028 0.000 1.384 50 I CB 0.650 38.656 38.000 0.010 0.000 1.420 50 I HN 0.736 nan 8.210 nan 0.000 0.575 51 R N 3.141 123.620 120.500 -0.036 0.000 2.056 51 R HA 0.078 4.418 4.340 -0.000 0.000 0.220 51 R C 1.037 177.328 176.300 -0.014 0.000 1.187 51 R CA 0.738 56.813 56.100 -0.041 0.000 0.932 51 R CB -0.717 29.533 30.300 -0.083 0.000 0.821 51 R HN 0.816 nan 8.270 nan 0.000 0.449 52 G N 1.533 110.306 108.800 -0.046 0.000 2.562 52 G HA2 0.011 3.971 3.960 -0.000 0.000 0.233 52 G HA3 0.011 3.971 3.960 -0.000 0.000 0.233 52 G C -1.847 173.144 174.900 0.150 0.000 1.266 52 G CA -0.857 44.250 45.100 0.011 0.000 0.852 52 G HN 0.152 nan 8.290 nan 0.000 0.581 53 P HA -0.011 nan 4.420 nan 0.000 0.216 53 P C 1.008 178.455 177.300 0.245 0.000 1.153 53 P CA 0.504 63.708 63.100 0.173 0.000 0.844 53 P CB 0.168 31.963 31.700 0.158 0.000 0.787 54 F N 0.826 120.846 119.950 0.117 0.000 2.444 54 F HA 0.205 4.732 4.527 0.000 0.000 0.227 54 F C 0.319 176.124 175.800 0.009 0.000 1.217 54 F CA 0.293 58.323 58.000 0.050 0.000 0.983 54 F CB -0.455 38.558 39.000 0.021 0.000 1.355 54 F HN -0.357 nan 8.300 nan 0.000 0.636 55 K N 0.629 120.994 120.400 -0.060 0.000 2.293 55 K HA 0.380 4.700 4.320 -0.000 0.000 0.267 55 K C -1.710 174.567 176.600 -0.540 0.000 1.010 55 K CA -0.105 56.024 56.287 -0.264 0.000 0.875 55 K CB 0.517 32.858 32.500 -0.265 0.000 1.106 55 K HN 0.423 nan 8.250 nan 0.000 0.450 56 H N 3.054 122.126 119.070 0.004 0.000 2.922 56 H HA 0.114 4.670 4.556 -0.000 0.000 0.219 56 H C -0.775 174.542 175.328 -0.018 0.000 1.356 56 H CA -0.577 55.473 56.048 0.004 0.000 1.424 56 H CB 0.702 30.472 29.762 0.014 0.000 2.045 56 H HN 0.499 nan 8.280 nan 0.000 0.595 57 K N 2.755 123.176 120.400 0.036 0.000 3.271 57 K HA 0.002 4.322 4.320 -0.000 0.000 0.281 57 K C 0.093 176.701 176.600 0.013 0.000 1.000 57 K CA 0.649 56.942 56.287 0.011 0.000 1.087 57 K CB -0.549 31.943 32.500 -0.013 0.000 1.214 57 K HN 0.689 nan 8.250 nan 0.000 0.313 58 D N -3.338 117.078 120.400 0.026 0.000 2.804 58 D HA -0.071 4.569 4.640 -0.000 0.000 0.309 58 D C -0.105 176.187 176.300 -0.013 0.000 1.311 58 D CA 0.110 54.111 54.000 0.002 0.000 0.765 58 D CB -0.043 40.766 40.800 0.014 0.000 1.293 58 D HN -0.063 nan 8.370 nan 0.000 0.434 59 S N -1.773 113.903 115.700 -0.041 0.000 3.225 59 S HA -0.375 4.095 4.470 -0.000 0.000 0.308 59 S C 0.539 175.076 174.600 -0.105 0.000 1.270 59 S CA 1.458 59.619 58.200 -0.065 0.000 1.011 59 S CB -2.238 60.931 63.200 -0.051 0.000 1.138 59 S HN 1.049 nan 8.310 nan 0.000 0.661 60 R N 0.518 120.945 120.500 -0.122 0.000 2.811 60 R HA 0.563 4.903 4.340 -0.000 0.000 0.265 60 R C 0.006 176.134 176.300 -0.286 0.000 1.026 60 R CA -0.064 55.937 56.100 -0.165 0.000 1.142 60 R CB 0.237 30.448 30.300 -0.148 0.000 1.027 60 R HN 0.425 nan 8.270 nan 0.000 0.465 61 E N 0.531 120.554 120.200 -0.295 0.000 2.227 61 E HA 0.317 4.667 4.350 -0.000 0.000 0.268 61 E C -1.361 174.958 176.600 -0.469 0.000 0.907 61 E CA -0.768 55.397 56.400 -0.391 0.000 0.786 61 E CB 1.245 30.767 29.700 -0.298 0.000 1.191 61 E HN 0.779 nan 8.360 nan 0.000 0.411 62 H N 1.046 119.825 119.070 -0.486 0.000 2.930 62 H HA 0.563 5.119 4.556 0.000 0.000 0.371 62 H C -0.994 174.008 175.328 -0.544 0.000 1.169 62 H CA -1.037 54.719 56.048 -0.486 0.000 1.157 62 H CB 0.823 30.481 29.762 -0.174 0.000 1.789 62 H HN 0.263 nan 8.280 nan 0.000 0.547 63 F N 0.205 120.272 119.950 0.195 0.000 2.697 63 F HA 0.432 4.959 4.527 -0.000 0.000 0.386 63 F C -0.102 175.717 175.800 0.031 0.000 1.154 63 F CA -0.990 57.069 58.000 0.099 0.000 1.108 63 F CB 1.533 40.599 39.000 0.110 0.000 1.429 63 F HN 0.750 nan 8.300 nan 0.000 0.509 64 E N 0.161 120.497 120.200 0.227 0.000 2.354 64 E HA 0.481 4.831 4.350 -0.000 0.000 0.283 64 E C -2.101 174.519 176.600 0.033 0.000 0.938 64 E CA -0.927 55.504 56.400 0.052 0.000 0.777 64 E CB 2.103 31.794 29.700 -0.016 0.000 1.222 64 E HN 0.466 nan 8.360 nan 0.000 0.423 65 L N 3.113 124.326 121.223 -0.017 0.000 2.288 65 L HA 0.332 4.672 4.340 -0.000 0.000 0.283 65 L C -0.460 176.437 176.870 0.045 0.000 1.072 65 L CA -0.442 54.390 54.840 -0.014 0.000 0.862 65 L CB 0.310 42.379 42.059 0.017 0.000 1.245 65 L HN 0.479 nan 8.230 nan 0.000 0.432 66 R N 3.314 123.864 120.500 0.084 0.000 2.357 66 R HA 0.181 4.521 4.340 -0.000 0.000 0.330 66 R C -0.442 176.099 176.300 0.402 0.000 1.102 66 R CA 0.001 56.203 56.100 0.169 0.000 0.974 66 R CB -0.343 30.112 30.300 0.258 0.000 1.002 66 R HN 0.491 nan 8.270 nan 0.000 0.463 67 T N 4.544 119.257 114.554 0.264 0.000 2.929 67 T HA 0.197 4.547 4.350 -0.000 0.000 0.331 67 T C -0.105 174.677 174.700 0.137 0.000 1.120 67 T CA -0.615 61.656 62.100 0.284 0.000 0.973 67 T CB 0.170 69.147 68.868 0.181 0.000 1.036 67 T HN 0.414 nan 8.240 nan 0.000 0.502 68 H N 2.208 121.322 119.070 0.073 0.000 2.660 68 H HA 0.496 5.052 4.556 -0.000 0.000 0.374 68 H C 0.509 175.840 175.328 0.004 0.000 1.291 68 H CA -0.182 55.891 56.048 0.042 0.000 1.437 68 H CB 0.529 30.332 29.762 0.069 0.000 1.509 68 H HN 0.357 nan 8.280 nan 0.000 0.614 69 N N 0.722 119.496 118.700 0.123 0.000 2.369 69 N HA 0.347 5.087 4.740 -0.000 0.000 0.287 69 N C -1.080 174.465 175.510 0.058 0.000 1.067 69 N CA -0.707 52.377 53.050 0.058 0.000 0.888 69 N CB 2.287 40.785 38.487 0.018 0.000 1.616 69 N HN 0.448 nan 8.380 nan 0.000 0.482 70 R N 1.020 121.544 120.500 0.039 0.000 2.604 70 R HA 0.519 4.859 4.340 -0.000 0.000 0.281 70 R C -1.313 174.997 176.300 0.016 0.000 1.020 70 R CA -0.892 55.227 56.100 0.032 0.000 0.899 70 R CB 2.454 32.778 30.300 0.039 0.000 1.205 70 R HN 0.323 nan 8.270 nan 0.000 0.450 71 L N 2.589 123.819 121.223 0.013 0.000 2.346 71 L HA 0.638 4.978 4.340 -0.000 0.000 0.276 71 L C -1.340 175.533 176.870 0.006 0.000 1.006 71 L CA -0.682 54.162 54.840 0.006 0.000 0.817 71 L CB 2.308 44.370 42.059 0.005 0.000 1.272 71 L HN 0.385 nan 8.230 nan 0.000 0.421 72 V N 3.219 123.135 119.914 0.003 0.000 2.668 72 V HA 0.450 4.570 4.120 -0.000 0.000 0.304 72 V C -1.485 174.610 176.094 0.001 0.000 1.071 72 V CA -0.707 61.595 62.300 0.002 0.000 0.894 72 V CB 2.063 33.888 31.823 0.002 0.000 1.008 72 V HN 0.697 nan 8.190 nan 0.000 0.425 73 D N 5.157 125.558 120.400 0.001 0.000 2.344 73 D HA 0.544 5.184 4.640 -0.000 0.000 0.239 73 D C -0.228 176.072 176.300 -0.000 0.000 1.064 73 D CA -0.249 53.751 54.000 -0.000 0.000 0.829 73 D CB 1.694 42.494 40.800 0.000 0.000 1.129 73 D HN 0.499 nan 8.370 nan 0.000 0.506 74 I N 1.241 121.811 120.570 -0.001 0.000 2.377 74 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 74 I C 0.752 176.869 176.117 -0.001 0.000 0.987 74 I CA -0.693 60.607 61.300 -0.001 0.000 1.185 74 I CB 1.003 39.002 38.000 -0.001 0.000 1.341 74 I HN 0.402 nan 8.210 nan 0.000 0.455 75 I N 3.992 124.562 120.570 -0.001 0.000 2.803 75 I HA 0.198 4.368 4.170 -0.000 0.000 0.227 75 I C 0.437 176.553 176.117 -0.001 0.000 1.053 75 I CA 0.072 61.371 61.300 -0.001 0.000 1.413 75 I CB -0.645 37.354 38.000 -0.001 0.000 1.247 75 I HN 0.461 nan 8.210 nan 0.000 0.423 76 N N 3.040 121.739 118.700 -0.001 0.000 2.434 76 N HA 0.165 4.905 4.740 -0.000 0.000 0.268 76 N C -2.466 173.044 175.510 -0.001 0.000 1.256 76 N CA -0.859 52.190 53.050 -0.001 0.000 0.914 76 N CB -0.110 38.377 38.487 -0.001 0.000 1.088 76 N HN 0.279 nan 8.380 nan 0.000 0.478 77 P HA -0.004 nan 4.420 nan 0.000 0.258 77 P C -0.882 176.418 177.300 -0.001 0.000 1.563 77 P CA 0.050 63.149 63.100 -0.001 0.000 1.241 77 P CB -0.128 31.571 31.700 -0.001 0.000 1.811 78 N N 3.072 121.772 118.700 -0.001 0.000 2.520 78 N HA 0.091 4.831 4.740 -0.000 0.000 0.273 78 N C 1.303 176.812 175.510 -0.001 0.000 1.155 78 N CA -0.346 52.704 53.050 -0.001 0.000 0.967 78 N CB 1.068 39.554 38.487 -0.001 0.000 1.092 78 N HN 0.136 nan 8.380 nan 0.000 0.457 79 R N 1.660 122.159 120.500 -0.001 0.000 2.193 79 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 79 R C 1.662 177.961 176.300 -0.002 0.000 1.055 79 R CA 0.767 56.866 56.100 -0.002 0.000 0.995 79 R CB -0.173 30.126 30.300 -0.001 0.000 0.893 79 R HN 0.517 nan 8.270 nan 0.000 0.459 80 K N 0.787 121.186 120.400 -0.002 0.000 2.103 80 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 80 K C 1.814 178.413 176.600 -0.002 0.000 1.052 80 K CA 1.864 58.150 56.287 -0.002 0.000 0.945 80 K CB -0.330 32.169 32.500 -0.001 0.000 0.722 80 K HN 0.212 nan 8.250 nan 0.000 0.443 81 T N -0.939 113.614 114.554 -0.002 0.000 2.904 81 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 81 T C 1.809 176.507 174.700 -0.002 0.000 1.059 81 T CA 0.838 62.937 62.100 -0.002 0.000 1.137 81 T CB -0.220 68.647 68.868 -0.002 0.000 0.879 81 T HN 0.023 nan 8.240 nan 0.000 0.467 82 I N 1.934 122.503 120.570 -0.002 0.000 2.252 82 I HA -0.036 4.134 4.170 -0.000 0.000 0.245 82 I C 2.613 178.729 176.117 -0.003 0.000 1.102 82 I CA 1.421 62.719 61.300 -0.003 0.000 1.385 82 I CB -1.116 36.883 38.000 -0.002 0.000 1.064 82 I HN 0.482 nan 8.210 nan 0.000 0.414 83 E N 0.544 120.742 120.200 -0.003 0.000 2.152 83 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 83 E C 2.144 178.743 176.600 -0.003 0.000 0.983 83 E CA 0.784 57.182 56.400 -0.003 0.000 0.818 83 E CB 0.174 29.872 29.700 -0.002 0.000 0.758 83 E HN 0.314 nan 8.360 nan 0.000 0.467 84 Q N 0.620 120.418 119.800 -0.003 0.000 2.050 84 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 84 Q C 2.041 178.039 176.000 -0.004 0.000 0.980 84 Q CA 1.502 57.303 55.803 -0.003 0.000 0.840 84 Q CB -0.095 28.641 28.738 -0.003 0.000 0.898 84 Q HN 0.362 nan 8.270 nan 0.000 0.424 85 L N -0.778 120.443 121.223 -0.004 0.000 2.313 85 L HA -0.011 4.329 4.340 -0.000 0.000 0.214 85 L C 2.093 178.960 176.870 -0.005 0.000 1.119 85 L CA 0.342 55.180 54.840 -0.005 0.000 0.809 85 L CB -0.199 41.857 42.059 -0.005 0.000 0.933 85 L HN 0.308 nan 8.230 nan 0.000 0.449 86 M N -0.454 119.143 119.600 -0.004 0.000 2.349 86 M HA -0.097 4.383 4.480 -0.000 0.000 0.266 86 M C 2.103 178.400 176.300 -0.004 0.000 1.076 86 M CA 1.817 57.114 55.300 -0.004 0.000 1.126 86 M CB -0.236 32.361 32.600 -0.004 0.000 1.392 86 M HN 0.368 nan 8.290 nan 0.000 0.440 87 T N -3.064 111.488 114.554 -0.004 0.000 3.111 87 T HA 0.163 4.513 4.350 -0.000 0.000 0.236 87 T C 0.576 175.274 174.700 -0.004 0.000 0.984 87 T CA -0.242 61.856 62.100 -0.004 0.000 1.195 87 T CB -0.538 68.328 68.868 -0.003 0.000 0.929 87 T HN 0.153 nan 8.240 nan 0.000 0.431 88 L N 4.495 125.715 121.223 -0.004 0.000 2.384 88 L HA 0.357 4.697 4.340 -0.000 0.000 0.258 88 L C -0.970 175.897 176.870 -0.006 0.000 1.266 88 L CA -0.284 54.553 54.840 -0.005 0.000 1.162 88 L CB -0.944 41.113 42.059 -0.004 0.000 1.375 88 L HN 0.460 nan 8.230 nan 0.000 0.420 89 D N 2.952 123.348 120.400 -0.006 0.000 2.819 89 D HA 0.271 4.911 4.640 -0.000 0.000 0.232 89 D C -0.901 175.394 176.300 -0.008 0.000 1.160 89 D CA -0.623 53.372 54.000 -0.008 0.000 0.858 89 D CB 2.129 42.924 40.800 -0.008 0.000 1.610 89 D HN 0.211 nan 8.370 nan 0.000 0.481 90 L N 1.864 123.081 121.223 -0.010 0.000 2.725 90 L HA 0.347 4.687 4.340 -0.000 0.000 0.270 90 L C -2.596 174.266 176.870 -0.013 0.000 1.422 90 L CA -0.886 53.947 54.840 -0.011 0.000 0.770 90 L CB 0.364 42.416 42.059 -0.011 0.000 1.081 90 L HN 0.289 nan 8.230 nan 0.000 0.527 91 P HA 0.613 nan 4.420 nan 0.000 0.293 91 P C 0.178 177.470 177.300 -0.014 0.000 1.298 91 P CA -0.136 62.954 63.100 -0.016 0.000 0.757 91 P CB 1.041 32.732 31.700 -0.016 0.000 1.262 92 T N -3.675 110.870 114.554 -0.014 0.000 3.564 92 T HA 0.155 4.505 4.350 -0.000 0.000 0.141 92 T C 0.938 175.636 174.700 -0.004 0.000 0.627 92 T CA 0.468 62.564 62.100 -0.007 0.000 0.808 92 T CB -1.051 67.814 68.868 -0.005 0.000 0.815 92 T HN 0.371 nan 8.240 nan 0.000 0.254 93 G N 1.527 110.328 108.800 0.000 0.000 3.609 93 G HA2 0.488 4.448 3.960 -0.000 0.000 0.280 93 G HA3 0.488 4.448 3.960 -0.000 0.000 0.280 93 G C -0.202 174.671 174.900 -0.045 0.000 1.155 93 G CA 0.205 45.309 45.100 0.007 0.000 0.876 93 G HN 0.568 nan 8.290 nan 0.000 0.535 94 V N 1.107 120.992 119.914 -0.048 0.000 2.257 94 V HA 0.214 4.334 4.120 -0.000 0.000 0.269 94 V C -0.280 175.775 176.094 -0.064 0.000 1.040 94 V CA -0.980 61.280 62.300 -0.067 0.000 0.813 94 V CB 1.063 32.858 31.823 -0.047 0.000 1.065 94 V HN 0.323 nan 8.190 nan 0.000 0.457 95 E N 5.975 126.122 120.200 -0.089 0.000 2.029 95 E HA 0.194 4.544 4.350 -0.000 0.000 0.276 95 E C -0.028 176.538 176.600 -0.057 0.000 1.163 95 E CA -0.314 56.044 56.400 -0.070 0.000 0.909 95 E CB 0.161 29.810 29.700 -0.085 0.000 1.046 95 E HN 0.620 nan 8.360 nan 0.000 0.406 96 I N 0.979 121.526 120.570 -0.039 0.000 2.577 96 I HA 0.583 4.753 4.170 -0.000 0.000 0.300 96 I C -0.459 175.644 176.117 -0.024 0.000 0.990 96 I CA -0.548 60.734 61.300 -0.029 0.000 1.283 96 I CB 1.441 39.427 38.000 -0.022 0.000 1.411 96 I HN 0.327 nan 8.210 nan 0.000 0.515 97 E N 6.203 126.391 120.200 -0.020 0.000 2.274 97 E HA 0.576 4.926 4.350 -0.000 0.000 0.269 97 E C -1.056 175.537 176.600 -0.011 0.000 0.891 97 E CA -0.401 55.990 56.400 -0.015 0.000 0.784 97 E CB 2.870 32.561 29.700 -0.016 0.000 1.225 97 E HN 0.636 nan 8.360 nan 0.000 0.412 98 I N 2.232 122.797 120.570 -0.009 0.000 2.569 98 I HA 0.479 4.649 4.170 -0.000 0.000 0.296 98 I C -0.078 176.035 176.117 -0.006 0.000 1.028 98 I CA -0.854 60.442 61.300 -0.007 0.000 1.082 98 I CB 1.509 39.505 38.000 -0.007 0.000 1.264 98 I HN 0.028 nan 8.210 nan 0.000 0.429 99 K N 2.566 122.963 120.400 -0.005 0.000 2.509 99 K HA 0.477 4.797 4.320 -0.000 0.000 0.266 99 K C -0.433 176.165 176.600 -0.003 0.000 0.987 99 K CA -0.667 55.618 56.287 -0.004 0.000 0.868 99 K CB 2.115 34.613 32.500 -0.004 0.000 1.421 99 K HN 0.790 nan 8.250 nan 0.000 0.444 100 T N 0.000 114.552 114.554 -0.003 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658