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 1rh7_1_D DATA FIRST_RESID 2 DATA SEQUENCE CSFESLVDQR IKEALSRQEP KTIScTSVTS SGRLAScPAG MVVTGcAcGY DATA SEQUENCE GcGSWDIRNG NTcHcQcSVM DWASARccRM A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 174.990 174.990 0.000 0.000 1.270 2 C CA 0.000 59.018 59.018 0.000 0.000 1.963 2 C CB 0.000 27.740 27.740 0.000 0.000 2.134 3 S N -0.369 115.331 115.700 0.000 0.000 2.688 3 S HA 0.663 5.133 4.470 0.000 0.000 0.269 3 S C 0.670 175.270 174.600 0.000 0.000 1.060 3 S CA 0.304 58.505 58.200 0.000 0.000 0.844 3 S CB -0.169 63.031 63.200 0.000 0.000 1.095 3 S HN 1.437 nan 8.310 nan 0.000 0.466 4 F N 0.699 120.649 119.950 0.000 0.000 2.009 4 F HA 0.257 4.784 4.527 0.000 0.000 0.293 4 F C 2.759 178.560 175.800 0.001 0.000 1.156 4 F CA 2.819 60.820 58.000 0.000 0.000 1.168 4 F CB -2.024 36.976 39.000 0.000 0.000 0.981 4 F HN 1.110 nan 8.300 nan 0.000 0.475 5 E N -0.108 120.092 120.200 0.001 0.000 2.086 5 E HA -0.309 4.041 4.350 0.000 0.000 0.205 5 E C 2.392 178.992 176.600 0.001 0.000 1.027 5 E CA 3.036 59.437 56.400 0.001 0.000 0.830 5 E CB -1.722 27.978 29.700 0.001 0.000 0.751 5 E HN 0.958 nan 8.360 nan 0.000 0.456 6 S N 0.330 116.030 115.700 0.001 0.000 2.429 6 S HA -0.281 4.189 4.470 0.000 0.000 0.263 6 S C 2.127 176.728 174.600 0.001 0.000 1.084 6 S CA 2.400 60.601 58.200 0.001 0.000 1.284 6 S CB -0.687 62.513 63.200 0.001 0.000 1.192 6 S HN 0.580 nan 8.310 nan 0.000 0.436 7 L N 1.455 122.678 121.223 0.001 0.000 1.989 7 L HA -0.120 4.220 4.340 0.000 0.000 0.211 7 L C 3.019 179.890 176.870 0.001 0.000 1.071 7 L CA 2.045 56.885 54.840 0.000 0.000 0.749 7 L CB -1.387 40.672 42.059 0.000 0.000 0.890 7 L HN 0.542 nan 8.230 nan 0.000 0.431 8 V N 0.023 119.937 119.914 0.001 0.000 2.255 8 V HA -0.304 3.816 4.120 0.000 0.000 0.247 8 V C 1.575 177.669 176.094 0.001 0.000 1.051 8 V CA 2.667 64.967 62.300 0.001 0.000 1.018 8 V CB -0.754 31.070 31.823 0.001 0.000 0.641 8 V HN 0.258 nan 8.190 nan 0.000 0.445 9 D N -0.497 119.904 120.400 0.001 0.000 2.403 9 D HA 0.068 4.708 4.640 0.000 0.000 0.260 9 D C 1.450 177.750 176.300 0.001 0.000 1.243 9 D CA 0.641 54.641 54.000 0.001 0.000 0.918 9 D CB 0.368 41.169 40.800 0.001 0.000 0.939 9 D HN 0.768 nan 8.370 nan 0.000 0.507 10 Q N -1.838 117.962 119.800 0.001 0.000 2.288 10 Q HA 0.035 4.375 4.340 0.000 0.000 0.213 10 Q C 2.167 178.167 176.000 0.001 0.000 0.724 10 Q CA 0.344 56.148 55.803 0.001 0.000 0.902 10 Q CB 0.302 29.040 28.738 0.001 0.000 1.286 10 Q HN 0.227 nan 8.270 nan 0.000 0.458 11 R N 0.948 121.448 120.500 0.001 0.000 2.211 11 R HA -0.146 4.194 4.340 0.000 0.000 0.240 11 R C 2.038 178.339 176.300 0.001 0.000 1.144 11 R CA 1.817 57.918 56.100 0.000 0.000 0.992 11 R CB -1.992 28.308 30.300 0.000 0.000 0.869 11 R HN 0.351 nan 8.270 nan 0.000 0.462 12 I N -2.675 117.895 120.570 0.001 0.000 2.193 12 I HA -0.049 4.121 4.170 0.000 0.000 0.240 12 I C 2.230 178.347 176.117 0.001 0.000 1.084 12 I CA 1.875 63.176 61.300 0.001 0.000 1.365 12 I CB -1.317 36.683 38.000 0.001 0.000 1.064 12 I HN 0.411 nan 8.210 nan 0.000 0.410 13 K N 0.894 121.295 120.400 0.001 0.000 2.281 13 K HA -0.089 4.231 4.320 0.000 0.000 0.203 13 K C 2.337 178.938 176.600 0.001 0.000 1.046 13 K CA 1.777 58.065 56.287 0.001 0.000 0.938 13 K CB -1.339 31.162 32.500 0.001 0.000 0.737 13 K HN 0.975 nan 8.250 nan 0.000 0.458 14 E N -1.131 119.069 120.200 0.001 0.000 2.502 14 E HA 0.316 4.666 4.350 0.000 0.000 0.194 14 E C 1.605 178.205 176.600 0.000 0.000 1.062 14 E CA 0.938 57.338 56.400 0.000 0.000 0.867 14 E CB -0.247 29.453 29.700 0.000 0.000 0.888 14 E HN 0.643 nan 8.360 nan 0.000 0.510 15 A N -0.436 122.384 122.820 0.001 0.000 2.026 15 A HA 0.339 4.659 4.320 0.000 0.000 0.201 15 A C 1.157 178.741 177.584 0.001 0.000 1.318 15 A CA 0.023 52.061 52.037 0.001 0.000 0.857 15 A CB 0.439 19.440 19.000 0.001 0.000 0.939 15 A HN 0.336 nan 8.150 nan 0.000 0.476 16 L N 2.322 123.546 121.223 0.001 0.000 2.974 16 L HA 0.156 4.496 4.340 0.000 0.000 0.250 16 L C 0.524 177.394 176.870 0.001 0.000 1.376 16 L CA 1.277 56.117 54.840 0.001 0.000 1.170 16 L CB -1.372 40.688 42.059 0.001 0.000 1.577 16 L HN 0.574 nan 8.230 nan 0.000 0.429 17 S N -3.564 112.136 115.700 0.001 0.000 3.844 17 S HA 0.230 4.700 4.470 0.000 0.000 0.115 17 S C 0.641 175.242 174.600 0.000 0.000 0.843 17 S CA 0.073 58.273 58.200 0.001 0.000 0.892 17 S CB -0.367 62.834 63.200 0.001 0.000 1.080 17 S HN 0.367 nan 8.310 nan 0.000 0.700 18 R N 0.687 121.188 120.500 0.000 0.000 2.646 18 R HA 0.451 4.791 4.340 0.000 0.000 0.226 18 R C 0.585 176.886 176.300 0.000 0.000 0.928 18 R CA 0.727 56.827 56.100 0.000 0.000 1.010 18 R CB -0.623 29.678 30.300 0.000 0.000 1.516 18 R HN 0.622 nan 8.270 nan 0.000 0.621 19 Q N 0.756 120.557 119.800 0.000 0.000 2.540 19 Q HA 0.404 4.744 4.340 0.000 0.000 0.256 19 Q C -0.043 175.957 176.000 0.000 0.000 1.084 19 Q CA 0.486 56.289 55.803 0.000 0.000 0.956 19 Q CB 0.184 28.923 28.738 0.001 0.000 1.303 19 Q HN 0.615 nan 8.270 nan 0.000 0.509 20 E N 1.864 122.064 120.200 0.000 0.000 2.259 20 E HA 0.280 4.630 4.350 0.000 0.000 0.281 20 E C -2.379 174.222 176.600 0.001 0.000 1.027 20 E CA -2.113 54.287 56.400 0.000 0.000 0.838 20 E CB -0.305 29.395 29.700 -0.000 0.000 1.066 20 E HN 0.333 nan 8.360 nan 0.000 0.401 21 P HA 0.174 nan 4.420 nan 0.000 0.265 21 P C -0.509 176.792 177.300 0.001 0.000 1.222 21 P CA -0.013 63.087 63.100 0.001 0.000 0.767 21 P CB 0.492 32.193 31.700 0.001 0.000 0.801 22 K N 1.479 121.879 120.400 0.001 0.000 2.118 22 K HA 0.551 4.871 4.320 0.000 0.000 0.264 22 K C 0.257 176.858 176.600 0.001 0.000 1.000 22 K CA -0.233 56.055 56.287 0.001 0.000 0.929 22 K CB 1.042 33.543 32.500 0.001 0.000 1.021 22 K HN 0.480 nan 8.250 nan 0.000 0.463 23 T N 0.787 115.342 114.554 0.001 0.000 2.853 23 T HA 0.424 4.774 4.350 0.000 0.000 0.311 23 T C -0.888 173.812 174.700 0.001 0.000 1.307 23 T CA -0.799 61.301 62.100 0.001 0.000 1.019 23 T CB 0.665 69.534 68.868 0.001 0.000 1.264 23 T HN 0.387 nan 8.240 nan 0.000 0.497 24 I N 2.962 123.533 120.570 0.002 0.000 2.474 24 I HA 0.493 4.663 4.170 0.000 0.000 0.287 24 I C 0.621 176.737 176.117 -0.001 0.000 1.048 24 I CA -0.237 61.063 61.300 0.001 0.000 1.383 24 I CB 1.507 39.509 38.000 0.003 0.000 1.412 24 I HN 0.505 nan 8.210 nan 0.000 0.531 25 S N 4.806 120.505 115.700 -0.002 0.000 2.526 25 S HA 0.722 5.192 4.470 0.000 0.000 0.293 25 S C -0.991 173.605 174.600 -0.006 0.000 1.092 25 S CA -0.437 57.760 58.200 -0.004 0.000 0.980 25 S CB 1.038 64.235 63.200 -0.005 0.000 1.048 25 S HN 0.710 nan 8.310 nan 0.000 0.483 26 c N 2.272 120.867 118.600 -0.008 0.000 2.898 26 c HA 0.949 5.519 4.570 0.000 0.000 0.304 26 c C -0.237 173.843 174.090 -0.016 0.000 1.237 26 c CA -0.607 55.715 56.329 -0.012 0.000 1.529 26 c CB 1.376 43.880 42.510 -0.010 0.000 2.021 26 c HN 0.995 nan 8.230 nan 0.000 0.474 27 T N -0.436 114.106 114.554 -0.021 0.000 2.816 27 T HA 0.669 5.019 4.350 0.000 0.000 0.299 27 T C -0.760 173.920 174.700 -0.032 0.000 1.230 27 T CA -0.553 61.531 62.100 -0.026 0.000 1.007 27 T CB 1.419 70.272 68.868 -0.025 0.000 1.289 27 T HN 0.569 nan 8.240 nan 0.000 0.508 28 S N 0.209 115.886 115.700 -0.038 0.000 2.608 28 S HA 0.769 5.239 4.470 0.000 0.000 0.291 28 S C -0.571 174.004 174.600 -0.042 0.000 1.146 28 S CA -0.767 57.406 58.200 -0.044 0.000 1.043 28 S CB 1.421 64.591 63.200 -0.051 0.000 1.037 28 S HN 0.653 nan 8.310 nan 0.000 0.520 29 V N 1.862 121.753 119.914 -0.038 0.000 2.540 29 V HA 0.512 4.632 4.120 0.000 0.000 0.302 29 V C -0.444 175.636 176.094 -0.023 0.000 1.035 29 V CA -0.586 61.696 62.300 -0.031 0.000 0.873 29 V CB 1.980 33.790 31.823 -0.022 0.000 0.992 29 V HN 0.974 nan 8.190 nan 0.000 0.428 30 T N 2.812 117.348 114.554 -0.029 0.000 3.241 30 T HA 0.279 4.629 4.350 0.000 0.000 0.387 30 T C 0.175 174.879 174.700 0.006 0.000 1.451 30 T CA -0.268 61.822 62.100 -0.016 0.000 1.363 30 T CB 0.635 69.436 68.868 -0.111 0.000 1.074 30 T HN 0.610 nan 8.240 nan 0.000 0.598 31 S N 2.098 117.822 115.700 0.039 0.000 2.608 31 S HA 0.397 4.867 4.470 0.000 0.000 0.261 31 S C 0.799 175.458 174.600 0.099 0.000 1.314 31 S CA -0.826 57.403 58.200 0.049 0.000 0.992 31 S CB 0.622 63.848 63.200 0.044 0.000 0.935 31 S HN 0.745 nan 8.310 nan 0.000 0.564 32 S N 0.057 115.811 115.700 0.090 0.000 2.406 32 S HA 0.702 5.172 4.470 0.000 0.000 0.224 32 S C 0.213 174.873 174.600 0.100 0.000 1.426 32 S CA -0.243 58.039 58.200 0.136 0.000 1.179 32 S CB 0.571 63.838 63.200 0.112 0.000 1.042 32 S HN 0.899 nan 8.310 nan 0.000 0.479 33 G N 2.559 111.413 108.800 0.090 0.000 3.394 33 G HA2 0.286 4.246 3.960 0.000 0.000 0.153 33 G HA3 0.286 4.246 3.960 0.000 0.000 0.153 33 G C 0.388 175.297 174.900 0.015 0.000 1.355 33 G CA -0.469 44.665 45.100 0.056 0.000 1.281 33 G HN 0.486 nan 8.290 nan 0.000 0.738 34 R N -0.934 119.564 120.500 -0.002 0.000 2.513 34 R HA 0.516 4.856 4.340 0.000 0.000 0.245 34 R C -0.610 175.651 176.300 -0.065 0.000 0.908 34 R CA 0.081 56.135 56.100 -0.076 0.000 1.023 34 R CB 0.330 30.588 30.300 -0.069 0.000 1.338 34 R HN 0.256 nan 8.270 nan 0.000 0.575 35 L N 0.944 122.179 121.223 0.020 0.000 2.410 35 L HA 0.672 5.012 4.340 0.000 0.000 0.270 35 L C -1.093 175.803 176.870 0.043 0.000 0.983 35 L CA -0.837 54.036 54.840 0.055 0.000 0.822 35 L CB 2.184 44.300 42.059 0.096 0.000 1.285 35 L HN -0.038 nan 8.230 nan 0.000 0.409 36 A N 1.808 124.645 122.820 0.029 0.000 2.414 36 A HA 0.843 5.163 4.320 0.000 0.000 0.306 36 A C -0.926 176.662 177.584 0.007 0.000 1.054 36 A CA -0.531 51.519 52.037 0.021 0.000 0.724 36 A CB 2.063 21.076 19.000 0.022 0.000 1.267 36 A HN 0.472 nan 8.150 nan 0.000 0.418 37 S N 0.622 116.325 115.700 0.006 0.000 2.561 37 S HA 0.499 4.969 4.470 0.000 0.000 0.303 37 S C -0.451 174.146 174.600 -0.005 0.000 1.110 37 S CA -0.385 57.817 58.200 0.003 0.000 1.034 37 S CB 0.453 63.661 63.200 0.012 0.000 1.010 37 S HN 0.898 nan 8.310 nan 0.000 0.482 38 c N 6.221 124.815 118.600 -0.010 0.000 2.637 38 c HA 0.432 5.002 4.570 0.000 0.000 0.418 38 c C -1.847 172.239 174.090 -0.006 0.000 1.319 38 c CA -0.948 55.374 56.329 -0.012 0.000 1.949 38 c CB -0.184 42.317 42.510 -0.015 0.000 2.639 38 c HN 0.681 nan 8.230 nan 0.000 0.594 39 P HA 0.190 nan 4.420 nan 0.000 0.271 39 P C -0.507 176.791 177.300 -0.002 0.000 1.233 39 P CA -0.002 63.096 63.100 -0.004 0.000 0.789 39 P CB 0.324 32.020 31.700 -0.006 0.000 0.951 40 A N 1.379 124.199 122.820 -0.001 0.000 2.598 40 A HA 0.335 4.655 4.320 0.000 0.000 0.239 40 A C 1.434 179.018 177.584 -0.000 0.000 1.032 40 A CA 0.879 52.917 52.037 0.000 0.000 0.760 40 A CB -1.674 17.327 19.000 0.001 0.000 0.946 40 A HN 0.965 nan 8.150 nan 0.000 0.512 41 G N 1.304 110.104 108.800 0.001 0.000 2.137 41 G HA2 -0.172 3.788 3.960 0.000 0.000 0.237 41 G HA3 -0.172 3.788 3.960 0.000 0.000 0.237 41 G C -0.081 174.819 174.900 -0.000 0.000 1.002 41 G CA 0.514 45.614 45.100 0.001 0.000 0.702 41 G HN 1.007 nan 8.290 nan 0.000 0.515 42 M N 0.293 119.893 119.600 -0.001 0.000 2.324 42 M HA 0.487 4.967 4.480 0.000 0.000 0.288 42 M C 0.301 176.601 176.300 -0.001 0.000 1.097 42 M CA -1.028 54.271 55.300 -0.002 0.000 0.928 42 M CB 2.696 35.292 32.600 -0.006 0.000 1.648 42 M HN 0.351 nan 8.290 nan 0.000 0.460 43 V N 1.097 121.012 119.914 0.001 0.000 2.583 43 V HA 0.438 4.558 4.120 0.000 0.000 0.287 43 V C 0.244 176.336 176.094 -0.003 0.000 1.051 43 V CA -0.850 61.453 62.300 0.005 0.000 1.010 43 V CB 0.861 32.691 31.823 0.011 0.000 0.988 43 V HN 0.625 nan 8.190 nan 0.000 0.478 44 V N 3.983 123.894 119.914 -0.005 0.000 2.637 44 V HA 0.185 4.305 4.120 0.000 0.000 0.296 44 V C 1.211 177.297 176.094 -0.013 0.000 1.046 44 V CA 0.727 63.011 62.300 -0.027 0.000 1.066 44 V CB 0.727 32.526 31.823 -0.040 0.000 0.968 44 V HN 1.141 nan 8.190 nan 0.000 0.483 45 T N 2.150 116.684 114.554 -0.034 0.000 2.958 45 T HA 0.444 4.794 4.350 0.000 0.000 0.256 45 T C 0.351 175.049 174.700 -0.003 0.000 0.983 45 T CA 0.680 62.780 62.100 -0.001 0.000 0.924 45 T CB 0.431 69.298 68.868 -0.002 0.000 1.136 45 T HN 1.031 nan 8.240 nan 0.000 0.506 46 G N -0.463 108.268 108.800 -0.116 0.000 2.489 46 G HA2 0.489 4.449 3.960 0.000 0.000 0.291 46 G HA3 0.489 4.449 3.960 0.000 0.000 0.291 46 G C -1.494 173.082 174.900 -0.539 0.000 1.487 46 G CA -0.474 44.496 45.100 -0.217 0.000 0.795 46 G HN 0.264 nan 8.290 nan 0.000 0.513 47 c N -0.473 117.522 118.600 -1.009 0.000 2.848 47 c HA 1.043 5.613 4.570 0.000 0.000 0.317 47 c C 0.492 174.246 174.090 -0.559 0.000 1.260 47 c CA 0.141 55.882 56.329 -0.980 0.000 1.656 47 c CB 1.324 42.831 42.510 -1.672 0.000 2.174 47 c HN 1.439 nan 8.230 nan 0.000 0.479 48 A N 0.133 122.788 122.820 -0.274 0.000 2.556 48 A HA 0.920 5.240 4.320 0.000 0.000 0.294 48 A C -1.368 176.167 177.584 -0.082 0.000 1.091 48 A CA -0.310 51.705 52.037 -0.036 0.000 0.704 48 A CB 1.144 20.236 19.000 0.153 0.000 1.300 48 A HN 0.957 nan 8.150 nan 0.000 0.406 49 c N -0.129 118.313 118.600 -0.262 0.000 2.985 49 c HA 0.765 5.335 4.570 0.000 0.000 0.314 49 c C 0.982 174.399 174.090 -1.122 0.000 1.215 49 c CA -0.304 55.618 56.329 -0.677 0.000 1.414 49 c CB 1.476 43.819 42.510 -0.279 0.000 1.842 49 c HN 1.381 nan 8.230 nan 0.000 0.477 50 G N -0.161 107.561 108.800 -1.798 0.000 2.651 50 G HA2 0.404 4.364 3.960 0.000 0.000 0.260 50 G HA3 0.404 4.364 3.960 0.000 0.000 0.260 50 G C -0.378 174.206 174.900 -0.528 0.000 1.216 50 G CA 0.084 44.416 45.100 -1.279 0.000 0.913 50 G HN 1.024 nan 8.290 nan 0.000 0.535 51 Y N -1.460 118.724 120.300 -0.192 0.000 3.491 51 Y HA -0.247 4.303 4.550 0.000 0.000 0.215 51 Y C 1.920 177.771 175.900 -0.082 0.000 1.219 51 Y CA 1.021 59.061 58.100 -0.100 0.000 1.485 51 Y CB -1.489 36.908 38.460 -0.106 0.000 1.450 51 Y HN 1.565 nan 8.280 nan 0.000 0.603 52 G N -0.297 108.512 108.800 0.016 0.000 2.379 52 G HA2 -0.362 3.598 3.960 0.000 0.000 0.297 52 G HA3 -0.362 3.598 3.960 0.000 0.000 0.297 52 G C 0.258 175.171 174.900 0.023 0.000 1.004 52 G CA 0.151 45.269 45.100 0.030 0.000 0.921 52 G HN 0.951 nan 8.290 nan 0.000 0.511 53 c N 0.680 119.271 118.600 -0.015 0.000 2.394 53 c HA 0.693 5.263 4.570 0.000 0.000 0.362 53 c C 1.656 175.775 174.090 0.047 0.000 1.268 53 c CA 0.313 56.643 56.329 0.002 0.000 1.828 53 c CB 0.077 42.568 42.510 -0.031 0.000 2.442 53 c HN 0.888 nan 8.230 nan 0.000 0.549 54 G N 3.983 112.820 108.800 0.063 0.000 3.502 54 G HA2 0.231 4.191 3.960 0.000 0.000 0.267 54 G HA3 0.231 4.191 3.960 0.000 0.000 0.267 54 G C 0.263 175.168 174.900 0.009 0.000 1.090 54 G CA 0.053 45.219 45.100 0.110 0.000 0.795 54 G HN 0.694 nan 8.290 nan 0.000 0.535 55 S N 2.151 117.862 115.700 0.017 0.000 2.488 55 S HA 0.498 4.968 4.470 0.000 0.000 0.310 55 S C -0.608 174.019 174.600 0.046 0.000 1.093 55 S CA -0.914 57.246 58.200 -0.068 0.000 1.129 55 S CB 0.228 63.406 63.200 -0.036 0.000 0.989 55 S HN 0.511 nan 8.310 nan 0.000 0.479 56 W N 2.378 123.680 121.300 0.003 0.000 3.032 56 W HA 0.737 5.397 4.660 0.000 0.000 0.341 56 W C -1.374 175.183 176.519 0.063 0.000 1.202 56 W CA -0.989 56.371 57.345 0.025 0.000 1.132 56 W CB 0.865 30.324 29.460 -0.002 0.000 1.465 56 W HN 0.454 nan 8.180 nan 0.000 0.576 57 D N 0.059 120.800 120.400 0.568 0.000 2.602 57 D HA 0.415 5.055 4.640 0.000 0.000 0.236 57 D C -0.851 175.700 176.300 0.418 0.000 1.209 57 D CA -0.524 53.725 54.000 0.414 0.000 0.831 57 D CB 2.164 43.080 40.800 0.194 0.000 1.478 57 D HN 0.197 nan 8.370 nan 0.000 0.438 58 I N 0.772 121.531 120.570 0.314 0.000 2.365 58 I HA 0.347 4.517 4.170 0.000 0.000 0.291 58 I C 0.557 176.743 176.117 0.115 0.000 1.004 58 I CA -0.408 61.011 61.300 0.197 0.000 1.311 58 I CB 0.732 38.833 38.000 0.168 0.000 1.401 58 I HN 0.212 nan 8.210 nan 0.000 0.491 59 R N 4.158 124.710 120.500 0.087 0.000 2.750 59 R HA 0.367 4.708 4.340 0.000 0.000 0.281 59 R C -0.054 176.267 176.300 0.035 0.000 0.972 59 R CA -0.847 55.278 56.100 0.042 0.000 0.912 59 R CB 1.439 31.750 30.300 0.019 0.000 1.187 59 R HN 0.638 nan 8.270 nan 0.000 0.464 60 N N 0.604 119.317 118.700 0.021 0.000 2.714 60 N HA -0.272 4.468 4.740 0.000 0.000 0.250 60 N C 0.733 176.255 175.510 0.021 0.000 1.117 60 N CA 0.603 53.663 53.050 0.018 0.000 0.719 60 N CB -0.582 37.915 38.487 0.017 0.000 1.081 60 N HN 1.093 nan 8.380 nan 0.000 0.557 61 G N -0.531 108.285 108.800 0.027 0.000 2.458 61 G HA2 -0.395 3.565 3.960 0.000 0.000 0.237 61 G HA3 -0.395 3.565 3.960 0.000 0.000 0.237 61 G C 0.370 175.286 174.900 0.028 0.000 1.113 61 G CA 0.784 45.900 45.100 0.027 0.000 0.655 61 G HN 0.585 nan 8.290 nan 0.000 0.513 62 N N -0.007 118.707 118.700 0.024 0.000 2.307 62 N HA 0.336 5.076 4.740 0.000 0.000 0.248 62 N C -0.859 174.659 175.510 0.012 0.000 1.322 62 N CA 0.170 53.229 53.050 0.016 0.000 0.861 62 N CB 1.383 39.875 38.487 0.009 0.000 1.303 62 N HN 0.229 nan 8.380 nan 0.000 0.498 63 T N 0.649 115.219 114.554 0.027 0.000 2.840 63 T HA 0.272 4.622 4.350 0.000 0.000 0.287 63 T C -0.230 174.499 174.700 0.049 0.000 0.991 63 T CA -0.284 61.835 62.100 0.032 0.000 0.964 63 T CB 1.275 70.170 68.868 0.045 0.000 0.954 63 T HN 0.074 nan 8.240 nan 0.000 0.438 64 c N 4.282 122.884 118.600 0.004 0.000 2.632 64 c HA 0.262 4.832 4.570 0.000 0.000 0.415 64 c C 0.580 174.729 174.090 0.099 0.000 1.332 64 c CA -0.482 55.838 56.329 -0.015 0.000 1.874 64 c CB -1.103 41.316 42.510 -0.152 0.000 2.596 64 c HN 0.825 nan 8.230 nan 0.000 0.590 65 H N 2.985 122.103 119.070 0.078 0.000 2.800 65 H HA 0.312 4.868 4.556 0.000 0.000 0.322 65 H C -0.949 174.463 175.328 0.140 0.000 0.979 65 H CA -0.475 55.627 56.048 0.090 0.000 1.277 65 H CB 0.919 30.734 29.762 0.088 0.000 1.484 65 H HN 0.720 nan 8.280 nan 0.000 0.512 66 c N 4.729 123.106 118.600 -0.371 0.000 2.585 66 c HA 0.101 4.671 4.570 0.000 0.000 0.406 66 c C 1.541 175.361 174.090 -0.449 0.000 1.312 66 c CA -0.229 55.946 56.329 -0.258 0.000 1.924 66 c CB 0.232 42.610 42.510 -0.220 0.000 2.578 66 c HN 0.823 nan 8.230 nan 0.000 0.580 67 Q N 0.933 120.650 119.800 -0.139 0.000 2.281 67 Q HA 0.034 4.374 4.340 0.000 0.000 0.215 67 Q C 1.775 177.765 176.000 -0.017 0.000 0.867 67 Q CA 0.117 55.903 55.803 -0.028 0.000 0.940 67 Q CB 0.129 28.931 28.738 0.107 0.000 1.111 67 Q HN 0.896 nan 8.270 nan 0.000 0.513 68 c N -0.428 118.148 118.600 -0.039 0.000 2.429 68 c HA -0.039 4.531 4.570 0.000 0.000 0.277 68 c C 2.106 176.176 174.090 -0.032 0.000 1.262 68 c CA 1.282 57.596 56.329 -0.025 0.000 1.733 68 c CB 0.035 42.532 42.510 -0.021 0.000 2.010 68 c HN 0.683 nan 8.230 nan 0.000 0.483 69 S N -3.149 112.527 115.700 -0.040 0.000 6.452 69 S HA -0.069 4.401 4.470 0.000 0.000 0.061 69 S C -0.565 174.002 174.600 -0.055 0.000 1.296 69 S CA 0.405 58.579 58.200 -0.044 0.000 1.207 69 S CB -0.628 62.535 63.200 -0.061 0.000 1.220 69 S HN 0.113 nan 8.310 nan 0.000 0.486 70 V N 3.970 123.828 119.914 -0.093 0.000 2.409 70 V HA 0.811 4.931 4.120 0.000 0.000 0.291 70 V C -0.587 175.540 176.094 0.055 0.000 1.020 70 V CA -0.321 61.919 62.300 -0.099 0.000 0.848 70 V CB 1.410 33.042 31.823 -0.317 0.000 0.990 70 V HN 0.467 nan 8.190 nan 0.000 0.430 71 M N 2.994 122.652 119.600 0.097 0.000 2.457 71 M HA 0.529 5.009 4.480 0.000 0.000 0.300 71 M C 0.252 176.616 176.300 0.107 0.000 1.141 71 M CA -0.717 54.653 55.300 0.116 0.000 0.901 71 M CB 2.086 34.673 32.600 -0.022 0.000 1.687 71 M HN 0.619 nan 8.290 nan 0.000 0.449 72 D N 1.943 122.352 120.400 0.013 0.000 2.468 72 D HA 0.170 4.810 4.640 0.000 0.000 0.243 72 D C -0.038 176.329 176.300 0.112 0.000 0.994 72 D CA 1.098 55.121 54.000 0.039 0.000 0.932 72 D CB 0.484 41.289 40.800 0.008 0.000 1.078 72 D HN 0.681 nan 8.370 nan 0.000 0.473 73 W N 0.091 121.358 121.300 -0.056 0.000 3.066 73 W HA 0.677 5.337 4.660 0.000 0.000 0.330 73 W C -1.992 174.490 176.519 -0.062 0.000 1.253 73 W CA -1.315 55.995 57.345 -0.059 0.000 1.187 73 W CB 1.058 30.473 29.460 -0.075 0.000 1.434 73 W HN -0.063 nan 8.180 nan 0.000 0.572 74 A N 1.321 124.354 122.820 0.354 0.000 2.572 74 A HA 0.794 5.114 4.320 0.000 0.000 0.295 74 A C -1.300 176.477 177.584 0.322 0.000 1.072 74 A CA -0.582 51.569 52.037 0.190 0.000 0.691 74 A CB 1.815 20.818 19.000 0.005 0.000 1.291 74 A HN 0.538 nan 8.150 nan 0.000 0.404 75 S N -0.449 115.390 115.700 0.232 0.000 2.600 75 S HA 0.879 5.349 4.470 0.000 0.000 0.300 75 S C -0.394 174.180 174.600 -0.045 0.000 1.087 75 S CA -0.076 58.189 58.200 0.108 0.000 0.965 75 S CB 1.902 65.185 63.200 0.138 0.000 1.089 75 S HN 1.801 nan 8.310 nan 0.000 0.496 76 A N 1.616 124.400 122.820 -0.060 0.000 2.353 76 A HA 0.748 5.068 4.320 0.000 0.000 0.299 76 A C -0.732 176.799 177.584 -0.089 0.000 1.089 76 A CA -0.728 51.244 52.037 -0.108 0.000 0.736 76 A CB 0.910 19.865 19.000 -0.075 0.000 1.195 76 A HN 0.573 nan 8.150 nan 0.000 0.447 77 R N 1.570 122.003 120.500 -0.112 0.000 2.210 77 R HA 0.528 4.868 4.340 0.000 0.000 0.338 77 R C -1.147 175.118 176.300 -0.057 0.000 1.062 77 R CA -0.061 55.995 56.100 -0.073 0.000 0.902 77 R CB -0.305 29.954 30.300 -0.067 0.000 1.050 77 R HN 0.709 nan 8.270 nan 0.000 0.461 78 c N 3.799 122.376 118.600 -0.039 0.000 2.382 78 c HA 0.669 5.239 4.570 0.000 0.000 0.327 78 c C -0.337 173.742 174.090 -0.018 0.000 1.250 78 c CA -0.827 55.486 56.329 -0.027 0.000 1.707 78 c CB 0.481 42.976 42.510 -0.024 0.000 2.272 78 c HN 0.773 nan 8.230 nan 0.000 0.506 79 c N 2.947 121.540 118.600 -0.011 0.000 2.712 79 c HA 0.908 5.478 4.570 0.000 0.000 0.308 79 c C -0.102 173.986 174.090 -0.003 0.000 1.201 79 c CA -0.714 55.611 56.329 -0.006 0.000 1.554 79 c CB 1.472 43.981 42.510 -0.002 0.000 2.117 79 c HN 1.078 nan 8.230 nan 0.000 0.480 80 R N 1.748 122.246 120.500 -0.002 0.000 2.836 80 R HA 0.675 5.015 4.340 0.000 0.000 0.269 80 R C -1.359 174.941 176.300 -0.000 0.000 1.010 80 R CA -0.778 55.321 56.100 -0.001 0.000 0.930 80 R CB 0.901 31.200 30.300 -0.002 0.000 1.218 80 R HN 0.451 nan 8.270 nan 0.000 0.473 81 M N 2.217 121.818 119.600 0.001 0.000 2.319 81 M HA 0.296 4.776 4.480 0.000 0.000 0.343 81 M C 0.073 176.373 176.300 0.000 0.000 1.364 81 M CA -0.320 54.980 55.300 0.001 0.000 1.292 81 M CB 0.169 32.770 32.600 0.002 0.000 1.432 81 M HN 0.791 nan 8.290 nan 0.000 0.448 82 A N 0.000 122.820 122.820 -0.001 0.000 0.000 82 A HA 0.000 4.320 4.320 0.000 0.000 0.000 82 A CA 0.000 52.036 52.037 -0.002 0.000 0.000 82 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 82 A HN 0.000 nan 8.150 nan 0.000 0.000