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 2wrj_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.637 177.584 0.088 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 3 H N 0.410 119.480 119.070 0.000 0.000 2.505 3 H HA 0.459 5.015 4.556 0.000 0.000 0.338 3 H C -0.505 174.823 175.328 0.000 0.000 1.057 3 H CA -0.522 55.526 56.048 0.000 0.000 1.202 3 H CB 1.721 31.483 29.762 0.000 0.000 1.466 3 H HN 0.284 nan 8.280 nan 0.000 0.499 4 K N 4.634 125.085 120.400 0.085 0.000 2.464 4 K HA 0.189 4.509 4.320 0.000 0.000 0.252 4 K C -0.308 176.283 176.600 -0.016 0.000 1.000 4 K CA -0.782 55.523 56.287 0.030 0.000 0.951 4 K CB 0.531 33.045 32.500 0.024 0.000 1.183 4 K HN 0.453 nan 8.250 nan 0.000 0.445 5 K N 1.224 121.615 120.400 -0.014 0.000 2.229 5 K HA 0.028 4.348 4.320 0.000 0.000 0.250 5 K C 0.467 177.051 176.600 -0.027 0.000 1.016 5 K CA 0.142 56.409 56.287 -0.032 0.000 0.866 5 K CB 0.369 32.860 32.500 -0.016 0.000 1.028 5 K HN 0.817 nan 8.250 nan 0.000 0.514 6 G N 1.359 110.142 108.800 -0.029 0.000 2.355 6 G HA2 0.388 4.348 3.960 0.000 0.000 0.276 6 G HA3 0.388 4.348 3.960 0.000 0.000 0.276 6 G C -0.046 174.846 174.900 -0.013 0.000 1.198 6 G CA -0.495 44.592 45.100 -0.022 0.000 0.876 6 G HN 0.312 nan 8.290 nan 0.000 0.478 7 L N 1.859 123.076 121.223 -0.010 0.000 2.400 7 L HA 0.712 5.052 4.340 0.000 0.000 0.264 7 L C 1.228 178.094 176.870 -0.006 0.000 1.061 7 L CA -0.954 53.882 54.840 -0.006 0.000 0.799 7 L CB 1.373 43.430 42.059 -0.004 0.000 1.240 7 L HN 0.606 nan 8.230 nan 0.000 0.461 8 G N -0.480 108.318 108.800 -0.004 0.000 2.641 8 G HA2 0.534 4.494 3.960 0.000 0.000 0.239 8 G HA3 0.534 4.494 3.960 0.000 0.000 0.239 8 G C -0.835 174.063 174.900 -0.003 0.000 1.402 8 G CA -0.213 44.885 45.100 -0.004 0.000 1.046 8 G HN 0.545 nan 8.290 nan 0.000 0.565 9 S N -2.944 112.755 115.700 -0.002 0.000 2.720 9 S HA 0.807 5.277 4.470 0.000 0.000 0.287 9 S C -0.679 173.920 174.600 -0.001 0.000 1.168 9 S CA -0.426 57.773 58.200 -0.002 0.000 0.832 9 S CB 1.554 64.753 63.200 -0.002 0.000 1.166 9 S HN 0.783 nan 8.310 nan 0.000 0.493 10 T N 1.205 115.758 114.554 -0.001 0.000 2.864 10 T HA 0.606 4.956 4.350 0.000 0.000 0.289 10 T C -0.705 173.995 174.700 -0.000 0.000 1.082 10 T CA -0.855 61.245 62.100 -0.001 0.000 1.009 10 T CB 1.444 70.312 68.868 -0.000 0.000 1.234 10 T HN 0.604 nan 8.240 nan 0.000 0.526 11 R N 0.237 120.737 120.500 -0.000 0.000 2.617 11 R HA 0.348 4.688 4.340 0.000 0.000 0.432 11 R C -0.012 176.288 176.300 0.000 0.000 1.018 11 R CA -0.158 55.942 56.100 -0.000 0.000 1.077 11 R CB -0.094 30.206 30.300 -0.000 0.000 1.394 11 R HN 0.572 nan 8.270 nan 0.000 0.608 12 N N -0.669 118.031 118.700 0.000 0.000 2.118 12 N HA 0.014 4.754 4.740 0.000 0.000 0.226 12 N C 1.037 176.548 175.510 0.001 0.000 1.305 12 N CA -0.164 52.886 53.050 0.000 0.000 0.890 12 N CB 1.303 39.790 38.487 0.000 0.000 1.118 12 N HN 0.175 nan 8.380 nan 0.000 0.511 13 G N 1.310 110.111 108.800 0.001 0.000 3.327 13 G HA2 -0.065 3.895 3.960 0.000 0.000 0.218 13 G HA3 -0.065 3.895 3.960 0.000 0.000 0.218 13 G C 0.173 175.074 174.900 0.002 0.000 1.261 13 G CA 0.300 45.401 45.100 0.001 0.000 1.438 13 G HN 0.188 nan 8.290 nan 0.000 0.530 14 R N -0.653 119.848 120.500 0.002 0.000 2.807 14 R HA 0.653 4.993 4.340 0.000 0.000 0.276 14 R C -1.610 174.691 176.300 0.002 0.000 0.979 14 R CA -0.855 55.247 56.100 0.002 0.000 0.928 14 R CB 2.032 32.333 30.300 0.002 0.000 1.191 14 R HN 0.148 nan 8.270 nan 0.000 0.471 15 D N -0.507 119.895 120.400 0.002 0.000 2.683 15 D HA 0.144 4.784 4.640 0.000 0.000 0.246 15 D C -1.466 174.836 176.300 0.003 0.000 1.238 15 D CA -0.271 53.731 54.000 0.003 0.000 0.759 15 D CB 2.368 43.170 40.800 0.003 0.000 1.349 15 D HN 0.291 nan 8.370 nan 0.000 0.426 16 S N 0.573 116.275 115.700 0.003 0.000 2.646 16 S HA 0.388 4.858 4.470 0.000 0.000 0.276 16 S C -0.386 174.217 174.600 0.005 0.000 1.222 16 S CA -0.378 57.825 58.200 0.004 0.000 1.014 16 S CB 1.139 64.342 63.200 0.004 0.000 0.991 16 S HN 0.390 nan 8.310 nan 0.000 0.533 17 Q N 2.127 121.930 119.800 0.006 0.000 2.271 17 Q HA 0.416 4.756 4.340 0.000 0.000 0.273 17 Q C -0.341 175.663 176.000 0.007 0.000 1.051 17 Q CA 0.123 55.930 55.803 0.007 0.000 0.901 17 Q CB 0.578 29.320 28.738 0.007 0.000 1.174 17 Q HN 0.698 nan 8.270 nan 0.000 0.385 18 A N 5.210 128.034 122.820 0.007 0.000 2.476 18 A HA 0.104 4.424 4.320 0.000 0.000 0.275 18 A C -0.114 177.475 177.584 0.010 0.000 1.133 18 A CA -0.066 51.976 52.037 0.008 0.000 0.797 18 A CB -0.231 18.774 19.000 0.009 0.000 1.081 18 A HN 0.709 nan 8.150 nan 0.000 0.510 19 K N 3.307 123.713 120.400 0.010 0.000 2.219 19 K HA 0.198 4.518 4.320 0.000 0.000 0.280 19 K C -0.383 176.224 176.600 0.012 0.000 1.104 19 K CA -0.535 55.760 56.287 0.012 0.000 0.925 19 K CB 0.049 32.556 32.500 0.013 0.000 1.261 19 K HN 0.642 nan 8.250 nan 0.000 0.445 20 R N 3.587 124.094 120.500 0.012 0.000 2.936 20 R HA -0.071 4.269 4.340 0.000 0.000 0.361 20 R C 0.112 176.419 176.300 0.011 0.000 0.873 20 R CA 0.434 56.542 56.100 0.013 0.000 1.041 20 R CB -0.502 29.806 30.300 0.013 0.000 0.924 20 R HN 0.494 nan 8.270 nan 0.000 0.401 21 L N 0.832 122.062 121.223 0.012 0.000 2.926 21 L HA 0.628 4.968 4.340 0.000 0.000 0.183 21 L C 1.202 178.074 176.870 0.005 0.000 1.766 21 L CA -0.173 54.673 54.840 0.009 0.000 2.062 21 L CB -0.063 42.003 42.059 0.013 0.000 2.755 21 L HN 0.772 nan 8.230 nan 0.000 0.584 22 G N -0.808 107.996 108.800 0.008 0.000 2.685 22 G HA2 -0.156 3.804 3.960 0.000 0.000 0.387 22 G HA3 -0.156 3.804 3.960 0.000 0.000 0.387 22 G C -1.013 173.846 174.900 -0.069 0.000 1.324 22 G CA -0.666 44.434 45.100 0.000 0.000 0.878 22 G HN 0.364 nan 8.290 nan 0.000 0.527 23 V N 1.546 121.378 119.914 -0.138 0.000 2.432 23 V HA 0.375 4.495 4.120 0.000 0.000 0.271 23 V C 1.183 177.084 176.094 -0.322 0.000 1.046 23 V CA -0.034 62.081 62.300 -0.309 0.000 0.945 23 V CB 1.496 33.063 31.823 -0.426 0.000 0.992 23 V HN 0.697 nan 8.190 nan 0.000 0.471 24 K N 3.423 123.668 120.400 -0.258 0.000 2.379 24 K HA 0.256 4.576 4.320 0.000 0.000 0.194 24 K C 0.549 177.026 176.600 -0.205 0.000 1.031 24 K CA 0.291 56.471 56.287 -0.179 0.000 1.037 24 K CB 0.244 32.695 32.500 -0.082 0.000 0.824 24 K HN 0.455 nan 8.250 nan 0.000 0.516 25 R N -0.634 119.667 120.500 -0.333 0.000 2.781 25 R HA 0.422 4.762 4.340 0.000 0.000 0.269 25 R C -0.926 175.163 176.300 -0.352 0.000 1.025 25 R CA -0.769 55.210 56.100 -0.202 0.000 0.914 25 R CB 0.904 31.190 30.300 -0.022 0.000 1.236 25 R HN -0.144 nan 8.270 nan 0.000 0.465 26 Y N -0.536 119.775 120.300 0.019 0.000 2.677 26 Y HA 0.365 4.915 4.550 0.000 0.000 0.334 26 Y C 0.130 176.031 175.900 0.001 0.000 1.154 26 Y CA -1.374 56.687 58.100 -0.064 0.000 1.070 26 Y CB 0.627 38.962 38.460 -0.209 0.000 1.294 26 Y HN 0.367 nan 8.280 nan 0.000 0.475 27 E N -0.261 120.023 120.200 0.140 0.000 2.408 27 E HA 0.435 4.785 4.350 0.000 0.000 0.259 27 E C 1.028 177.674 176.600 0.076 0.000 1.110 27 E CA 0.425 56.902 56.400 0.128 0.000 0.929 27 E CB 0.210 29.974 29.700 0.108 0.000 0.971 27 E HN 0.873 nan 8.360 nan 0.000 0.438 28 G N 0.493 109.332 108.800 0.064 0.000 2.176 28 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 28 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 28 G C -0.255 174.671 174.900 0.043 0.000 0.979 28 G CA 0.173 45.293 45.100 0.033 0.000 0.641 28 G HN 0.404 nan 8.290 nan 0.000 0.530 29 Q N 0.115 119.960 119.800 0.075 0.000 2.310 29 Q HA 0.569 4.909 4.340 0.000 0.000 0.270 29 Q C 0.184 176.228 176.000 0.074 0.000 1.025 29 Q CA -0.629 55.220 55.803 0.077 0.000 0.772 29 Q CB 3.024 31.832 28.738 0.118 0.000 1.253 29 Q HN 0.751 nan 8.270 nan 0.000 0.450 30 V N 0.247 120.195 119.914 0.055 0.000 2.785 30 V HA 0.798 4.918 4.120 0.000 0.000 0.300 30 V C 0.104 176.226 176.094 0.048 0.000 1.062 30 V CA -0.454 61.876 62.300 0.050 0.000 1.029 30 V CB 1.148 32.993 31.823 0.038 0.000 1.024 30 V HN 0.565 nan 8.190 nan 0.000 0.477 31 V N 1.541 121.482 119.914 0.046 0.000 3.181 31 V HA 0.748 4.868 4.120 0.000 0.000 0.308 31 V C -0.495 175.616 176.094 0.030 0.000 1.214 31 V CA -1.340 60.983 62.300 0.039 0.000 1.053 31 V CB 1.996 33.847 31.823 0.047 0.000 1.069 31 V HN 1.047 nan 8.190 nan 0.000 0.441 32 R N 0.895 121.407 120.500 0.019 0.000 2.732 32 R HA 0.814 5.154 4.340 0.000 0.000 0.278 32 R C -0.014 176.284 176.300 -0.002 0.000 0.976 32 R CA -0.252 55.852 56.100 0.007 0.000 0.963 32 R CB 1.900 32.199 30.300 -0.002 0.000 1.150 32 R HN 1.180 nan 8.270 nan 0.000 0.478 33 A N 1.127 123.940 122.820 -0.012 0.000 2.566 33 A HA 0.344 4.664 4.320 0.000 0.000 0.245 33 A C 1.252 178.786 177.584 -0.084 0.000 1.056 33 A CA 1.257 53.272 52.037 -0.036 0.000 0.757 33 A CB -0.600 18.375 19.000 -0.042 0.000 0.979 33 A HN 0.963 nan 8.150 nan 0.000 0.508 34 G N 2.475 111.193 108.800 -0.137 0.000 2.493 34 G HA2 -0.234 3.726 3.960 0.000 0.000 0.206 34 G HA3 -0.234 3.726 3.960 0.000 0.000 0.206 34 G C 0.245 175.091 174.900 -0.090 0.000 1.109 34 G CA 0.010 44.985 45.100 -0.208 0.000 0.689 34 G HN 0.970 nan 8.290 nan 0.000 0.516 35 N N 2.248 120.936 118.700 -0.021 0.000 2.142 35 N HA 0.266 5.007 4.740 0.000 0.000 0.282 35 N C 0.756 176.310 175.510 0.073 0.000 1.342 35 N CA 1.157 54.219 53.050 0.021 0.000 0.831 35 N CB 0.066 38.570 38.487 0.027 0.000 1.083 35 N HN 0.962 nan 8.380 nan 0.000 0.492 36 I N -0.174 120.444 120.570 0.080 0.000 2.496 36 I HA 0.079 4.249 4.170 0.000 0.000 0.285 36 I C 0.617 176.764 176.117 0.050 0.000 1.080 36 I CA -0.390 60.986 61.300 0.126 0.000 1.404 36 I CB 0.597 38.660 38.000 0.106 0.000 1.403 36 I HN 0.416 nan 8.210 nan 0.000 0.539 37 L N 5.924 127.164 121.223 0.028 0.000 2.145 37 L HA 0.252 4.592 4.340 0.000 0.000 0.201 37 L C 0.428 177.219 176.870 -0.132 0.000 1.075 37 L CA 0.529 55.337 54.840 -0.053 0.000 0.773 37 L CB -0.337 41.681 42.059 -0.069 0.000 0.936 37 L HN 0.517 nan 8.230 nan 0.000 0.451 38 V N -0.433 119.401 119.914 -0.135 0.000 2.876 38 V HA 0.448 4.568 4.120 0.000 0.000 0.312 38 V C -0.322 175.727 176.094 -0.075 0.000 1.085 38 V CA -0.764 61.437 62.300 -0.165 0.000 0.945 38 V CB 2.483 34.144 31.823 -0.270 0.000 1.017 38 V HN 0.134 nan 8.190 nan 0.000 0.428 39 R N 2.841 123.309 120.500 -0.053 0.000 2.983 39 R HA 0.279 4.619 4.340 0.000 0.000 0.300 39 R C 0.056 176.360 176.300 0.007 0.000 1.367 39 R CA -0.255 55.840 56.100 -0.008 0.000 1.564 39 R CB 1.070 31.367 30.300 -0.004 0.000 1.314 39 R HN 0.966 nan 8.270 nan 0.000 0.622 40 Q N -1.044 118.767 119.800 0.018 0.000 2.237 40 Q HA 0.390 4.730 4.340 0.000 0.000 0.219 40 Q C 0.371 176.362 176.000 -0.014 0.000 0.999 40 Q CA -0.679 55.138 55.803 0.022 0.000 0.959 40 Q CB 1.624 30.401 28.738 0.064 0.000 1.173 40 Q HN -0.127 nan 8.270 nan 0.000 0.527 41 R N 0.704 121.150 120.500 -0.090 0.000 1.986 41 R HA 0.264 4.604 4.340 0.000 0.000 0.208 41 R C 1.318 177.319 176.300 -0.499 0.000 1.376 41 R CA 1.268 57.271 56.100 -0.162 0.000 1.075 41 R CB -1.058 29.172 30.300 -0.117 0.000 0.925 41 R HN 0.847 nan 8.270 nan 0.000 0.475 42 G N -1.377 107.117 108.800 -0.511 0.000 2.679 42 G HA2 -0.090 3.870 3.960 0.000 0.000 0.158 42 G HA3 -0.090 3.870 3.960 0.000 0.000 0.158 42 G C -0.291 174.023 174.900 -0.977 0.000 1.702 42 G CA 0.730 45.339 45.100 -0.819 0.000 1.041 42 G HN 0.365 nan 8.290 nan 0.000 0.507 43 T N -0.130 114.104 114.554 -0.535 0.000 3.350 43 T HA 0.311 4.661 4.350 0.000 0.000 0.246 43 T C 1.683 176.250 174.700 -0.223 0.000 1.284 43 T CA -0.267 61.665 62.100 -0.280 0.000 1.329 43 T CB -0.408 68.391 68.868 -0.115 0.000 1.033 43 T HN 0.393 nan 8.240 nan 0.000 0.632 44 R N 0.549 120.922 120.500 -0.211 0.000 2.094 44 R HA -0.030 4.310 4.340 0.000 0.000 0.239 44 R C -0.206 175.829 176.300 -0.441 0.000 1.137 44 R CA 1.385 57.317 56.100 -0.279 0.000 0.943 44 R CB -0.031 30.175 30.300 -0.158 0.000 0.850 44 R HN 0.412 nan 8.270 nan 0.000 0.433 45 F N 1.473 121.303 119.950 -0.199 0.000 2.325 45 F HA 0.302 4.829 4.527 0.000 0.000 0.369 45 F C 0.038 175.645 175.800 -0.322 0.000 1.095 45 F CA -0.821 57.020 58.000 -0.264 0.000 1.082 45 F CB 1.195 40.018 39.000 -0.294 0.000 1.289 45 F HN -0.295 nan 8.300 nan 0.000 0.462 46 K N 3.783 123.975 120.400 -0.347 0.000 2.319 46 K HA 0.222 4.542 4.320 0.000 0.000 0.265 46 K C -2.494 173.843 176.600 -0.439 0.000 1.000 46 K CA -1.552 54.413 56.287 -0.537 0.000 0.943 46 K CB 0.225 32.028 32.500 -1.162 0.000 0.950 46 K HN 0.195 nan 8.250 nan 0.000 0.485 47 P HA -0.008 nan 4.420 nan 0.000 0.271 47 P C -0.272 177.073 177.300 0.075 0.000 1.216 47 P CA 0.067 63.101 63.100 -0.109 0.000 0.771 47 P CB 1.063 32.713 31.700 -0.083 0.000 0.864 48 G N 2.848 111.707 108.800 0.098 0.000 3.134 48 G HA2 0.318 4.278 3.960 0.000 0.000 0.158 48 G HA3 0.318 4.278 3.960 0.000 0.000 0.158 48 G C -0.846 174.246 174.900 0.321 0.000 1.334 48 G CA -0.723 44.577 45.100 0.334 0.000 1.001 48 G HN 0.347 nan 8.290 nan 0.000 0.600 49 K N 1.430 122.076 120.400 0.410 0.000 2.339 49 K HA 0.223 4.543 4.320 0.000 0.000 0.286 49 K C -0.406 176.280 176.600 0.145 0.000 1.050 49 K CA -0.176 56.220 56.287 0.182 0.000 0.956 49 K CB 0.428 32.976 32.500 0.079 0.000 0.990 49 K HN 0.426 nan 8.250 nan 0.000 0.475 50 N N 0.554 119.318 118.700 0.108 0.000 2.738 50 N HA -0.155 4.585 4.740 0.000 0.000 0.249 50 N C -1.346 174.237 175.510 0.121 0.000 1.047 50 N CA 0.699 53.810 53.050 0.103 0.000 0.707 50 N CB -1.062 37.479 38.487 0.089 0.000 0.937 50 N HN 0.284 nan 8.380 nan 0.000 0.545 51 V N -0.278 119.700 119.914 0.106 0.000 2.516 51 V HA 0.482 4.602 4.120 0.000 0.000 0.271 51 V C 0.990 177.072 176.094 -0.020 0.000 0.992 51 V CA -0.600 61.742 62.300 0.070 0.000 0.857 51 V CB 1.578 33.411 31.823 0.017 0.000 1.047 51 V HN 0.348 nan 8.190 nan 0.000 0.455 52 G N 2.992 111.787 108.800 -0.007 0.000 2.599 52 G HA2 0.621 4.581 3.960 0.000 0.000 0.264 52 G HA3 0.621 4.581 3.960 0.000 0.000 0.264 52 G C -0.677 173.795 174.900 -0.714 0.000 1.200 52 G CA -0.409 44.572 45.100 -0.198 0.000 0.896 52 G HN 0.585 nan 8.290 nan 0.000 0.536 53 M N 0.316 119.617 119.600 -0.498 0.000 2.464 53 M HA 0.617 5.097 4.480 0.000 0.000 0.308 53 M C 0.308 176.392 176.300 -0.361 0.000 1.127 53 M CA -0.441 54.574 55.300 -0.476 0.000 0.913 53 M CB 2.023 34.466 32.600 -0.262 0.000 1.689 53 M HN 0.690 nan 8.290 nan 0.000 0.445 54 G N 2.047 110.662 108.800 -0.307 0.000 2.795 54 G HA2 0.433 4.393 3.960 0.000 0.000 0.267 54 G HA3 0.433 4.393 3.960 0.000 0.000 0.267 54 G C 0.192 174.977 174.900 -0.192 0.000 1.362 54 G CA -0.576 44.439 45.100 -0.142 0.000 1.048 54 G HN 0.863 nan 8.290 nan 0.000 0.547 55 R N -0.023 120.399 120.500 -0.131 0.000 2.103 55 R HA -0.118 4.222 4.340 0.000 0.000 0.234 55 R C 1.341 177.498 176.300 -0.238 0.000 1.132 55 R CA 1.830 57.825 56.100 -0.174 0.000 0.925 55 R CB -0.291 29.960 30.300 -0.081 0.000 0.842 55 R HN 0.662 nan 8.270 nan 0.000 0.430 56 D N 0.014 120.367 120.400 -0.077 0.000 2.663 56 D HA -0.045 4.595 4.640 0.000 0.000 0.243 56 D C -0.159 176.285 176.300 0.239 0.000 1.218 56 D CA -0.148 53.903 54.000 0.085 0.000 0.846 56 D CB -0.759 40.104 40.800 0.104 0.000 1.014 56 D HN 0.275 nan 8.370 nan 0.000 0.476 57 F N -1.474 118.437 119.950 -0.066 0.000 2.935 57 F HA -0.278 4.249 4.527 0.000 0.000 0.317 57 F C 0.702 176.429 175.800 -0.121 0.000 0.699 57 F CA 0.896 58.840 58.000 -0.094 0.000 1.127 57 F CB -2.546 36.410 39.000 -0.072 0.000 1.491 57 F HN -0.026 nan 8.300 nan 0.000 0.337 58 T N 2.939 117.508 114.554 0.025 0.000 2.908 58 T HA 0.303 4.654 4.350 0.000 0.000 0.301 58 T C 0.475 175.063 174.700 -0.187 0.000 1.019 58 T CA 0.067 62.148 62.100 -0.032 0.000 1.152 58 T CB 0.558 69.434 68.868 0.014 0.000 0.966 58 T HN 0.130 nan 8.240 nan 0.000 0.540 59 L N 5.195 126.318 121.223 -0.165 0.000 2.295 59 L HA 0.648 4.988 4.340 0.000 0.000 0.285 59 L C -0.382 176.406 176.870 -0.136 0.000 1.035 59 L CA -0.801 53.882 54.840 -0.262 0.000 0.806 59 L CB 0.746 42.691 42.059 -0.190 0.000 1.214 59 L HN 0.646 nan 8.230 nan 0.000 0.426 60 F N 1.509 121.438 119.950 -0.035 0.000 2.706 60 F HA 0.877 5.404 4.527 0.000 0.000 0.328 60 F C -0.481 175.309 175.800 -0.018 0.000 1.123 60 F CA -1.925 56.058 58.000 -0.028 0.000 0.978 60 F CB 0.920 39.908 39.000 -0.020 0.000 1.404 60 F HN 0.330 nan 8.300 nan 0.000 0.497 61 A N 1.093 124.134 122.820 0.368 0.000 2.290 61 A HA 0.656 4.976 4.320 0.000 0.000 0.310 61 A C 0.160 177.839 177.584 0.158 0.000 1.202 61 A CA -0.640 51.526 52.037 0.214 0.000 0.837 61 A CB 0.276 19.339 19.000 0.104 0.000 1.139 61 A HN 0.909 nan 8.150 nan 0.000 0.509 62 L N 2.522 123.845 121.223 0.167 0.000 2.446 62 L HA 0.135 4.475 4.340 0.000 0.000 0.219 62 L C 0.558 177.452 176.870 0.040 0.000 1.116 62 L CA 0.464 55.363 54.840 0.098 0.000 0.844 62 L CB -0.360 41.780 42.059 0.134 0.000 0.970 62 L HN 0.688 nan 8.230 nan 0.000 0.457 63 V N -5.096 114.847 119.914 0.049 0.000 3.156 63 V HA 0.533 4.653 4.120 0.000 0.000 0.310 63 V C -1.520 174.592 176.094 0.031 0.000 1.234 63 V CA -1.117 61.203 62.300 0.032 0.000 1.065 63 V CB 2.069 33.916 31.823 0.039 0.000 1.088 63 V HN -0.161 nan 8.190 nan 0.000 0.451 64 D N 0.585 120.999 120.400 0.024 0.000 2.249 64 D HA 0.781 5.421 4.640 0.000 0.000 0.246 64 D C 0.424 176.744 176.300 0.033 0.000 1.114 64 D CA 1.245 55.260 54.000 0.024 0.000 0.854 64 D CB 1.395 42.204 40.800 0.015 0.000 1.132 64 D HN 1.223 nan 8.370 nan 0.000 0.461 65 G N 0.194 109.018 108.800 0.040 0.000 2.485 65 G HA2 0.370 4.330 3.960 0.000 0.000 0.182 65 G HA3 0.370 4.330 3.960 0.000 0.000 0.182 65 G C -1.681 173.252 174.900 0.055 0.000 1.172 65 G CA -0.509 44.618 45.100 0.046 0.000 0.996 65 G HN 0.380 nan 8.290 nan 0.000 0.496 66 V N 0.960 120.915 119.914 0.067 0.000 2.525 66 V HA 0.523 4.643 4.120 0.000 0.000 0.299 66 V C 0.416 176.573 176.094 0.106 0.000 1.034 66 V CA -0.685 61.662 62.300 0.079 0.000 0.863 66 V CB 1.326 33.191 31.823 0.070 0.000 0.999 66 V HN 0.696 nan 8.190 nan 0.000 0.423 67 V N 4.778 124.765 119.914 0.121 0.000 2.901 67 V HA 0.232 4.352 4.120 0.000 0.000 0.307 67 V C 0.296 176.520 176.094 0.217 0.000 1.084 67 V CA 0.266 62.664 62.300 0.162 0.000 1.184 67 V CB 0.698 32.629 31.823 0.180 0.000 0.941 67 V HN 1.126 nan 8.190 nan 0.000 0.493 68 E N 2.907 123.270 120.200 0.271 0.000 2.347 68 E HA 0.440 4.790 4.350 0.000 0.000 0.285 68 E C -1.920 174.914 176.600 0.391 0.000 0.925 68 E CA -0.810 55.794 56.400 0.339 0.000 0.779 68 E CB 1.187 31.038 29.700 0.251 0.000 1.233 68 E HN 0.252 nan 8.360 nan 0.000 0.414 69 F N 1.750 121.750 119.950 0.084 0.000 2.411 69 F HA 0.323 4.850 4.527 0.000 0.000 0.350 69 F C 0.392 176.256 175.800 0.106 0.000 1.114 69 F CA -0.462 57.590 58.000 0.087 0.000 1.135 69 F CB 1.757 40.834 39.000 0.129 0.000 1.120 69 F HN 0.519 nan 8.300 nan 0.000 0.495 70 Q N 3.450 123.361 119.800 0.186 0.000 2.394 70 Q HA 0.135 4.475 4.340 0.000 0.000 0.261 70 Q C -1.252 174.848 176.000 0.166 0.000 1.023 70 Q CA -0.646 55.273 55.803 0.193 0.000 0.720 70 Q CB 1.075 29.971 28.738 0.264 0.000 1.241 70 Q HN 0.589 nan 8.270 nan 0.000 0.483 71 D N 3.142 123.638 120.400 0.161 0.000 2.371 71 D HA 0.039 4.679 4.640 0.000 0.000 0.256 71 D C 0.056 176.414 176.300 0.096 0.000 1.193 71 D CA 0.302 54.376 54.000 0.122 0.000 0.881 71 D CB 0.721 41.585 40.800 0.106 0.000 1.143 71 D HN 0.567 nan 8.370 nan 0.000 0.473 72 R N 2.612 123.171 120.500 0.097 0.000 2.507 72 R HA 0.236 4.576 4.340 0.000 0.000 0.298 72 R C 1.393 177.723 176.300 0.050 0.000 0.999 72 R CA 0.081 56.218 56.100 0.062 0.000 1.082 72 R CB 0.350 30.672 30.300 0.038 0.000 1.246 72 R HN 0.729 nan 8.270 nan 0.000 0.553 73 G N 2.044 110.870 108.800 0.044 0.000 2.652 73 G HA2 -0.392 3.568 3.960 0.000 0.000 0.318 73 G HA3 -0.392 3.568 3.960 0.000 0.000 0.318 73 G C 0.340 175.255 174.900 0.025 0.000 1.295 73 G CA 0.037 45.152 45.100 0.026 0.000 0.999 73 G HN 0.330 nan 8.290 nan 0.000 0.548 74 R N 0.679 121.189 120.500 0.017 0.000 2.753 74 R HA 0.144 4.484 4.340 0.000 0.000 0.213 74 R C 1.313 177.631 176.300 0.030 0.000 1.591 74 R CA 0.793 56.903 56.100 0.016 0.000 1.410 74 R CB -1.211 29.095 30.300 0.010 0.000 0.985 74 R HN 0.516 nan 8.270 nan 0.000 0.496 75 L N -2.181 119.075 121.223 0.055 0.000 3.689 75 L HA 0.216 4.556 4.340 0.000 0.000 0.344 75 L C 0.380 177.380 176.870 0.216 0.000 1.221 75 L CA 0.290 55.189 54.840 0.099 0.000 1.171 75 L CB 0.733 42.828 42.059 0.060 0.000 1.540 75 L HN 0.470 nan 8.230 nan 0.000 0.631 76 G N 1.194 110.082 108.800 0.147 0.000 2.462 76 G HA2 -0.106 3.854 3.960 0.000 0.000 0.685 76 G HA3 -0.106 3.854 3.960 0.000 0.000 0.685 76 G C -0.872 174.116 174.900 0.146 0.000 1.295 76 G CA -0.917 44.253 45.100 0.116 0.000 0.941 76 G HN 0.106 nan 8.290 nan 0.000 0.554 77 R N 0.517 121.010 120.500 -0.012 0.000 2.443 77 R HA 0.417 4.757 4.340 0.000 0.000 0.287 77 R C -0.631 175.665 176.300 -0.007 0.000 1.425 77 R CA -0.551 55.555 56.100 0.010 0.000 1.300 77 R CB 0.665 30.849 30.300 -0.193 0.000 1.129 77 R HN 0.441 nan 8.270 nan 0.000 0.577 78 Y N 0.389 120.616 120.300 -0.121 0.000 2.258 78 Y HA 0.253 4.803 4.550 0.000 0.000 0.345 78 Y C 0.856 176.520 175.900 -0.393 0.000 1.303 78 Y CA -0.543 57.428 58.100 -0.215 0.000 1.537 78 Y CB 0.793 39.132 38.460 -0.202 0.000 1.383 78 Y HN 0.039 nan 8.280 nan 0.000 0.606 79 V N 2.214 121.916 119.914 -0.354 0.000 2.532 79 V HA 0.227 4.347 4.120 0.000 0.000 0.294 79 V C -0.501 175.392 176.094 -0.335 0.000 1.036 79 V CA -0.872 61.146 62.300 -0.470 0.000 0.876 79 V CB 0.761 32.264 31.823 -0.534 0.000 1.012 79 V HN 0.763 nan 8.190 nan 0.000 0.432 80 H N 3.292 122.385 119.070 0.037 0.000 2.580 80 H HA 0.739 5.295 4.556 0.000 0.000 0.324 80 H C -0.682 174.681 175.328 0.059 0.000 1.436 80 H CA -0.800 55.283 56.048 0.057 0.000 1.464 80 H CB 2.104 31.906 29.762 0.067 0.000 1.752 80 H HN 0.336 nan 8.280 nan 0.000 0.726 81 V N 1.508 121.549 119.914 0.211 0.000 2.558 81 V HA 0.110 4.230 4.120 0.000 0.000 0.261 81 V C 0.293 176.455 176.094 0.113 0.000 0.958 81 V CA -0.690 61.693 62.300 0.138 0.000 0.852 81 V CB 0.857 32.745 31.823 0.108 0.000 1.067 81 V HN 0.587 nan 8.190 nan 0.000 0.468 82 R N 4.893 125.459 120.500 0.110 0.000 2.446 82 R HA 0.191 4.531 4.340 0.000 0.000 0.325 82 R C -2.471 173.865 176.300 0.059 0.000 0.997 82 R CA -1.021 55.122 56.100 0.072 0.000 1.010 82 R CB 0.675 31.017 30.300 0.070 0.000 0.946 82 R HN 0.315 nan 8.270 nan 0.000 0.422 83 P HA 0.016 nan 4.420 nan 0.000 0.276 83 P C -0.852 176.467 177.300 0.032 0.000 1.264 83 P CA -0.461 62.662 63.100 0.038 0.000 0.769 83 P CB 0.407 32.126 31.700 0.032 0.000 0.840 84 L N 1.687 122.929 121.223 0.032 0.000 2.593 84 L HA 0.267 4.607 4.340 0.000 0.000 0.287 84 L C 0.733 177.615 176.870 0.020 0.000 1.243 84 L CA -0.047 54.809 54.840 0.026 0.000 0.890 84 L CB -1.613 40.461 42.059 0.025 0.000 1.134 84 L HN 0.311 nan 8.230 nan 0.000 0.502 85 A N 0.000 122.831 122.820 0.018 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.045 52.037 0.014 0.000 0.836 85 A CB 0.000 19.007 19.000 0.012 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486