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 1yuk_1_A DATA FIRST_RESID 1 DATA SEQUENCE QEcTKFKVSS CREcIESGPG cTWcQKLNFT GPGDPDSIRc DTRPQLLMRG DATA SEQUENCE cAADDIMDPT SLAETQEXXX XXQKQLSPQK VTLYLRPGQA AAFNVTFRR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.015 176.000 0.025 0.000 1.003 1 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 1 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 2 E N 0.735 120.952 120.200 0.028 0.000 2.293 2 E HA 0.698 5.047 4.350 -0.001 0.000 0.270 2 E C -1.393 175.230 176.600 0.038 0.000 0.879 2 E CA -0.842 55.577 56.400 0.031 0.000 0.756 2 E CB 2.591 32.307 29.700 0.027 0.000 1.208 2 E HN 0.275 nan 8.360 nan 0.000 0.428 3 c N 2.185 120.812 118.600 0.044 0.000 2.522 3 c HA 0.463 5.032 4.570 -0.001 0.000 0.344 3 c C -0.906 173.221 174.090 0.062 0.000 1.104 3 c CA -0.144 56.219 56.329 0.055 0.000 1.317 3 c CB 0.178 42.726 42.510 0.063 0.000 1.896 3 c HN 0.735 nan 8.230 nan 0.000 0.443 4 T N 7.555 122.148 114.554 0.065 0.000 2.893 4 T HA 0.446 4.796 4.350 -0.001 0.000 0.324 4 T C -0.253 174.506 174.700 0.098 0.000 1.082 4 T CA -0.348 61.797 62.100 0.075 0.000 0.983 4 T CB 0.355 69.258 68.868 0.060 0.000 1.005 4 T HN 0.860 nan 8.240 nan 0.000 0.475 5 K N 2.292 122.766 120.400 0.122 0.000 2.352 5 K HA 0.654 4.973 4.320 -0.001 0.000 0.240 5 K C -1.640 175.096 176.600 0.227 0.000 1.017 5 K CA -1.125 55.254 56.287 0.153 0.000 0.851 5 K CB 2.015 34.597 32.500 0.137 0.000 1.261 5 K HN 0.393 nan 8.250 nan 0.000 0.451 6 F N 1.601 121.583 119.950 0.053 0.000 2.745 6 F HA 0.307 4.832 4.527 -0.004 0.000 0.343 6 F C -0.372 175.459 175.800 0.052 0.000 1.196 6 F CA -0.414 57.613 58.000 0.046 0.000 1.021 6 F CB 1.031 40.051 39.000 0.034 0.000 1.297 6 F HN 0.802 nan 8.300 nan 0.000 0.486 7 K N 3.026 123.118 120.400 -0.512 0.000 3.012 7 K HA -0.142 4.177 4.320 -0.001 0.000 0.259 7 K C -0.271 176.263 176.600 -0.110 0.000 0.989 7 K CA 0.560 56.609 56.287 -0.397 0.000 0.728 7 K CB -1.552 30.554 32.500 -0.657 0.000 1.260 7 K HN 0.354 nan 8.250 nan 0.000 0.480 8 V N 1.447 121.368 119.914 0.011 0.000 2.788 8 V HA -0.081 4.038 4.120 -0.001 0.000 0.307 8 V C 1.612 177.779 176.094 0.121 0.000 1.069 8 V CA 1.225 63.578 62.300 0.088 0.000 1.173 8 V CB 1.540 33.462 31.823 0.165 0.000 0.925 8 V HN 0.571 nan 8.190 nan 0.000 0.492 9 S N 1.092 116.837 115.700 0.075 0.000 2.559 9 S HA 0.279 4.748 4.470 -0.001 0.000 0.226 9 S C 0.370 175.001 174.600 0.053 0.000 1.000 9 S CA 0.208 58.465 58.200 0.095 0.000 0.948 9 S CB 0.298 63.523 63.200 0.041 0.000 0.870 9 S HN 1.016 nan 8.310 nan 0.000 0.497 10 S N -1.009 114.599 115.700 -0.153 0.000 2.625 10 S HA 0.467 4.936 4.470 -0.001 0.000 0.271 10 S C 0.605 174.523 174.600 -1.138 0.000 1.161 10 S CA -0.232 57.666 58.200 -0.502 0.000 0.820 10 S CB 0.789 63.817 63.200 -0.285 0.000 1.137 10 S HN 0.193 nan 8.310 nan 0.000 0.470 11 C N 0.829 119.226 119.300 -1.505 0.000 2.425 11 C HA 0.032 4.492 4.460 -0.001 0.000 0.277 11 C C 2.784 177.404 174.990 -0.617 0.000 1.280 11 C CA 1.875 59.978 59.018 -1.524 0.000 1.744 11 C CB -1.349 25.667 27.740 -1.206 0.000 1.989 11 C HN 1.067 nan 8.230 nan 0.000 0.491 12 R N 1.416 121.664 120.500 -0.420 0.000 2.073 12 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 12 R C 2.089 178.292 176.300 -0.163 0.000 1.134 12 R CA 2.239 58.206 56.100 -0.221 0.000 0.952 12 R CB -0.864 29.339 30.300 -0.161 0.000 0.850 12 R HN 0.673 nan 8.270 nan 0.000 0.433 13 E N -0.513 119.583 120.200 -0.173 0.000 2.110 13 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 13 E C 2.213 178.790 176.600 -0.040 0.000 0.988 13 E CA 1.251 57.602 56.400 -0.082 0.000 0.804 13 E CB -0.410 29.254 29.700 -0.059 0.000 0.745 13 E HN 0.445 nan 8.360 nan 0.000 0.458 14 c N 1.090 119.646 118.600 -0.074 0.000 2.436 14 c HA -0.127 4.443 4.570 -0.001 0.000 0.277 14 c C 2.515 176.634 174.090 0.047 0.000 1.241 14 c CA 0.394 56.761 56.329 0.063 0.000 1.721 14 c CB -0.837 41.804 42.510 0.219 0.000 2.043 14 c HN 0.332 nan 8.230 nan 0.000 0.472 15 I N 1.277 121.842 120.570 -0.008 0.000 2.264 15 I HA -0.143 4.027 4.170 -0.001 0.000 0.248 15 I C 2.362 178.486 176.117 0.012 0.000 1.111 15 I CA 1.664 62.968 61.300 0.007 0.000 1.382 15 I CB -1.697 36.289 38.000 -0.023 0.000 1.060 15 I HN 0.557 nan 8.210 nan 0.000 0.418 16 E N 0.228 120.428 120.200 -0.000 0.000 2.478 16 E HA -0.054 4.296 4.350 -0.001 0.000 0.198 16 E C 1.964 178.580 176.600 0.027 0.000 1.046 16 E CA 0.475 56.881 56.400 0.009 0.000 0.870 16 E CB -0.026 29.673 29.700 -0.001 0.000 0.818 16 E HN 0.340 nan 8.360 nan 0.000 0.527 17 S N 0.042 115.767 115.700 0.041 0.000 2.527 17 S HA 0.136 4.606 4.470 -0.001 0.000 0.222 17 S C 0.622 175.253 174.600 0.052 0.000 0.985 17 S CA 0.503 58.737 58.200 0.057 0.000 0.921 17 S CB 0.630 63.879 63.200 0.082 0.000 0.772 17 S HN 0.418 nan 8.310 nan 0.000 0.529 18 G N 0.998 109.825 108.800 0.045 0.000 2.358 18 G HA2 0.249 4.209 3.960 -0.001 0.000 0.303 18 G HA3 0.249 4.209 3.960 -0.001 0.000 0.303 18 G C -2.877 172.047 174.900 0.040 0.000 1.537 18 G CA -0.705 44.419 45.100 0.041 0.000 0.928 18 G HN -0.162 nan 8.290 nan 0.000 0.656 19 P HA 0.028 nan 4.420 nan 0.000 0.223 19 P C 1.549 178.870 177.300 0.036 0.000 1.151 19 P CA 1.593 64.713 63.100 0.034 0.000 0.787 19 P CB 0.205 31.923 31.700 0.030 0.000 0.788 20 G N -0.898 107.925 108.800 0.038 0.000 3.042 20 G HA2 0.008 3.968 3.960 -0.001 0.000 0.212 20 G HA3 0.008 3.968 3.960 -0.001 0.000 0.212 20 G C 0.351 175.279 174.900 0.047 0.000 1.166 20 G CA -0.088 45.035 45.100 0.038 0.000 0.767 20 G HN 0.269 nan 8.290 nan 0.000 0.546 21 c N 1.781 120.415 118.600 0.057 0.000 2.527 21 c HA 0.656 5.225 4.570 -0.001 0.000 0.396 21 c C 0.887 175.029 174.090 0.087 0.000 1.289 21 c CA -0.383 55.992 56.329 0.077 0.000 2.047 21 c CB 0.162 42.727 42.510 0.091 0.000 2.568 21 c HN 0.483 nan 8.230 nan 0.000 0.573 22 T N 0.505 115.121 114.554 0.102 0.000 2.901 22 T HA 0.643 4.993 4.350 -0.001 0.000 0.293 22 T C -1.201 173.615 174.700 0.194 0.000 1.084 22 T CA -0.599 61.570 62.100 0.116 0.000 1.008 22 T CB 1.692 70.596 68.868 0.060 0.000 1.170 22 T HN 0.847 nan 8.240 nan 0.000 0.509 23 W N 1.767 123.039 121.300 -0.046 0.000 2.683 23 W HA 0.550 5.213 4.660 0.006 0.000 0.329 23 W C -1.133 175.311 176.519 -0.125 0.000 1.037 23 W CA -1.529 55.777 57.345 -0.065 0.000 1.232 23 W CB 1.758 31.193 29.460 -0.042 0.000 1.390 23 W HN 0.991 nan 8.180 nan 0.000 0.465 24 c N 7.428 125.647 118.600 -0.635 0.000 2.373 24 c HA 0.164 4.734 4.570 -0.001 0.000 0.354 24 c C 1.347 175.045 174.090 -0.653 0.000 1.249 24 c CA -0.004 55.912 56.329 -0.688 0.000 1.784 24 c CB -0.223 41.580 42.510 -1.178 0.000 2.408 24 c HN 0.754 nan 8.230 nan 0.000 0.542 25 Q N 3.814 123.472 119.800 -0.237 0.000 2.320 25 Q HA 0.127 4.467 4.340 -0.001 0.000 0.201 25 Q C 0.542 176.496 176.000 -0.076 0.000 0.910 25 Q CA -0.057 55.727 55.803 -0.033 0.000 0.946 25 Q CB 0.116 28.921 28.738 0.112 0.000 1.062 25 Q HN 0.753 nan 8.270 nan 0.000 0.503 26 K N 1.664 121.950 120.400 -0.189 0.000 2.484 26 K HA 0.066 4.385 4.320 -0.001 0.000 0.280 26 K C -0.523 176.082 176.600 0.008 0.000 1.013 26 K CA -0.180 56.054 56.287 -0.088 0.000 1.029 26 K CB 0.475 32.906 32.500 -0.114 0.000 0.902 26 K HN 0.278 nan 8.250 nan 0.000 0.481 27 L N 4.493 125.736 121.223 0.032 0.000 2.485 27 L HA -0.071 4.268 4.340 -0.001 0.000 0.275 27 L C 0.745 177.659 176.870 0.073 0.000 1.207 27 L CA 0.007 54.877 54.840 0.050 0.000 0.855 27 L CB 0.114 42.195 42.059 0.036 0.000 1.114 27 L HN 0.941 nan 8.230 nan 0.000 0.485 28 N N 1.075 119.815 118.700 0.067 0.000 2.708 28 N HA -0.305 4.435 4.740 -0.001 0.000 0.251 28 N C 0.621 176.173 175.510 0.070 0.000 1.123 28 N CA 1.038 54.119 53.050 0.051 0.000 0.739 28 N CB -1.391 37.113 38.487 0.029 0.000 1.113 28 N HN 0.621 nan 8.380 nan 0.000 0.561 29 F N 1.263 121.173 119.950 -0.067 0.000 2.269 29 F HA -0.037 4.490 4.527 -0.001 0.000 0.301 29 F C 1.056 176.800 175.800 -0.093 0.000 1.082 29 F CA 1.183 59.127 58.000 -0.092 0.000 1.360 29 F CB 0.133 39.047 39.000 -0.143 0.000 1.041 29 F HN -0.093 nan 8.300 nan 0.000 0.512 30 T N 1.131 115.640 114.554 -0.075 0.000 2.817 30 T HA 0.484 4.834 4.350 -0.001 0.000 0.293 30 T C 0.556 175.174 174.700 -0.137 0.000 0.964 30 T CA -0.031 61.983 62.100 -0.144 0.000 1.085 30 T CB 0.864 69.702 68.868 -0.051 0.000 0.921 30 T HN 0.302 nan 8.240 nan 0.000 0.502 31 G N 3.271 111.970 108.800 -0.169 0.000 2.580 31 G HA2 0.372 4.331 3.960 -0.001 0.000 0.278 31 G HA3 0.372 4.331 3.960 -0.001 0.000 0.278 31 G C -1.462 173.389 174.900 -0.080 0.000 1.212 31 G CA -1.399 43.627 45.100 -0.123 0.000 0.939 31 G HN 0.409 nan 8.290 nan 0.000 0.513 32 P HA -0.037 nan 4.420 nan 0.000 0.215 32 P C 1.546 178.821 177.300 -0.042 0.000 1.157 32 P CA 1.659 64.733 63.100 -0.044 0.000 0.874 32 P CB 0.166 31.844 31.700 -0.037 0.000 0.790 33 G N -1.106 107.664 108.800 -0.049 0.000 3.591 33 G HA2 0.073 4.032 3.960 -0.001 0.000 0.282 33 G HA3 0.073 4.032 3.960 -0.001 0.000 0.282 33 G C -0.425 174.444 174.900 -0.051 0.000 1.238 33 G CA -0.079 44.995 45.100 -0.043 0.000 0.993 33 G HN 0.128 nan 8.290 nan 0.000 0.542 34 D N 0.495 120.859 120.400 -0.060 0.000 2.575 34 D HA 0.377 5.016 4.640 -0.001 0.000 0.236 34 D C -2.411 173.857 176.300 -0.053 0.000 1.075 34 D CA -0.899 53.061 54.000 -0.067 0.000 0.860 34 D CB 3.050 43.790 40.800 -0.100 0.000 1.475 34 D HN -0.001 nan 8.370 nan 0.000 0.474 35 P HA 0.251 nan 4.420 nan 0.000 0.278 35 P C 0.094 177.381 177.300 -0.021 0.000 1.258 35 P CA -0.340 62.738 63.100 -0.035 0.000 0.811 35 P CB 1.524 33.192 31.700 -0.053 0.000 1.063 36 D N 0.002 120.411 120.400 0.015 0.000 2.265 36 D HA -0.130 4.510 4.640 -0.001 0.000 0.208 36 D C 1.810 178.136 176.300 0.043 0.000 0.977 36 D CA 1.502 55.533 54.000 0.052 0.000 0.871 36 D CB -0.373 40.515 40.800 0.146 0.000 0.925 36 D HN 0.448 nan 8.370 nan 0.000 0.485 37 S N 0.358 116.087 115.700 0.049 0.000 2.465 37 S HA -0.124 4.346 4.470 -0.001 0.000 0.241 37 S C 1.908 176.513 174.600 0.009 0.000 1.000 37 S CA 0.279 58.519 58.200 0.066 0.000 0.964 37 S CB -0.258 62.948 63.200 0.010 0.000 0.763 37 S HN 0.132 nan 8.310 nan 0.000 0.512 38 I N 2.151 122.703 120.570 -0.030 0.000 2.567 38 I HA -0.047 4.122 4.170 -0.001 0.000 0.257 38 I C 2.501 178.627 176.117 0.016 0.000 1.184 38 I CA 0.934 62.223 61.300 -0.020 0.000 1.451 38 I CB -1.181 36.778 38.000 -0.069 0.000 1.089 38 I HN 0.380 nan 8.210 nan 0.000 0.441 39 R N -0.384 120.011 120.500 -0.175 0.000 2.237 39 R HA -0.057 4.282 4.340 -0.001 0.000 0.219 39 R C 0.832 176.816 176.300 -0.528 0.000 1.080 39 R CA 0.298 56.070 56.100 -0.546 0.000 0.995 39 R CB -0.180 29.267 30.300 -1.422 0.000 0.875 39 R HN 0.267 nan 8.270 nan 0.000 0.462 40 c N 1.474 119.980 118.600 -0.157 0.000 2.255 40 c HA 0.410 4.979 4.570 -0.001 0.000 0.326 40 c C -0.661 173.479 174.090 0.083 0.000 1.258 40 c CA -0.448 55.953 56.329 0.121 0.000 1.676 40 c CB -0.270 42.443 42.510 0.339 0.000 2.314 40 c HN 0.351 nan 8.230 nan 0.000 0.509 41 D N 1.709 122.151 120.400 0.071 0.000 2.792 41 D HA 0.299 4.938 4.640 -0.001 0.000 0.335 41 D C -0.673 175.658 176.300 0.051 0.000 1.353 41 D CA 0.043 54.078 54.000 0.059 0.000 0.839 41 D CB 1.720 42.549 40.800 0.049 0.000 1.396 41 D HN 0.563 nan 8.370 nan 0.000 0.479 42 T N -1.137 113.442 114.554 0.043 0.000 2.898 42 T HA 0.234 4.583 4.350 -0.001 0.000 0.301 42 T C 1.359 176.074 174.700 0.024 0.000 1.049 42 T CA -0.185 61.936 62.100 0.035 0.000 1.095 42 T CB 1.396 70.283 68.868 0.032 0.000 0.976 42 T HN 0.545 nan 8.240 nan 0.000 0.539 43 R N 1.598 122.110 120.500 0.020 0.000 2.112 43 R HA -0.103 4.237 4.340 -0.001 0.000 0.242 43 R C -0.868 175.436 176.300 0.007 0.000 1.137 43 R CA 1.868 57.973 56.100 0.008 0.000 0.944 43 R CB -1.581 28.724 30.300 0.009 0.000 0.857 43 R HN 0.540 nan 8.270 nan 0.000 0.435 44 P HA -0.142 nan 4.420 nan 0.000 0.216 44 P C 0.940 178.253 177.300 0.020 0.000 1.150 44 P CA 1.176 64.285 63.100 0.015 0.000 0.837 44 P CB -0.047 31.662 31.700 0.015 0.000 0.786 45 Q N -0.671 119.144 119.800 0.025 0.000 2.079 45 Q HA -0.076 4.263 4.340 -0.001 0.000 0.200 45 Q C 2.275 178.307 176.000 0.053 0.000 0.974 45 Q CA 1.250 57.075 55.803 0.036 0.000 0.840 45 Q CB -0.945 27.816 28.738 0.037 0.000 0.898 45 Q HN 0.357 nan 8.270 nan 0.000 0.430 46 L N 0.247 121.493 121.223 0.038 0.000 2.093 46 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 46 L C 2.460 179.354 176.870 0.039 0.000 1.085 46 L CA 0.697 55.559 54.840 0.037 0.000 0.755 46 L CB -0.498 41.511 42.059 -0.083 0.000 0.904 46 L HN 0.172 nan 8.230 nan 0.000 0.435 47 L N -1.066 120.166 121.223 0.015 0.000 2.046 47 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 47 L C 2.791 179.684 176.870 0.038 0.000 1.077 47 L CA 1.056 55.906 54.840 0.016 0.000 0.747 47 L CB -0.417 41.646 42.059 0.007 0.000 0.896 47 L HN 0.324 nan 8.230 nan 0.000 0.432 48 M N -0.383 119.241 119.600 0.041 0.000 2.149 48 M HA -0.207 4.273 4.480 -0.001 0.000 0.261 48 M C 2.008 178.339 176.300 0.051 0.000 1.064 48 M CA 1.745 57.067 55.300 0.037 0.000 1.102 48 M CB -0.773 31.844 32.600 0.030 0.000 1.369 48 M HN 0.246 nan 8.290 nan 0.000 0.408 49 R N -0.324 120.233 120.500 0.096 0.000 2.319 49 R HA 0.156 4.496 4.340 -0.001 0.000 0.204 49 R C 1.079 177.487 176.300 0.180 0.000 0.954 49 R CA 0.514 56.684 56.100 0.117 0.000 1.066 49 R CB -0.096 30.305 30.300 0.168 0.000 0.991 49 R HN 0.610 nan 8.270 nan 0.000 0.486 50 G N 0.729 109.610 108.800 0.136 0.000 2.141 50 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.231 50 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.231 50 G C 0.087 175.054 174.900 0.112 0.000 0.984 50 G CA -0.155 45.015 45.100 0.116 0.000 0.660 50 G HN 0.415 nan 8.290 nan 0.000 0.525 51 c N 1.983 120.623 118.600 0.068 0.000 2.499 51 c HA 0.734 5.303 4.570 -0.001 0.000 0.386 51 c C 1.445 175.494 174.090 -0.068 0.000 1.293 51 c CA 0.240 56.505 56.329 -0.106 0.000 1.884 51 c CB -0.787 41.508 42.510 -0.358 0.000 2.509 51 c HN 1.347 nan 8.230 nan 0.000 0.566 52 A N 4.974 127.758 122.820 -0.060 0.000 2.445 52 A HA 0.501 4.820 4.320 -0.001 0.000 0.242 52 A C 1.340 178.896 177.584 -0.047 0.000 1.075 52 A CA 0.451 52.465 52.037 -0.038 0.000 0.777 52 A CB 0.180 19.164 19.000 -0.027 0.000 1.013 52 A HN 1.660 nan 8.150 nan 0.000 0.493 53 A N 1.535 124.337 122.820 -0.029 0.000 1.927 53 A HA -0.228 4.092 4.320 -0.001 0.000 0.220 53 A C 1.400 178.969 177.584 -0.026 0.000 1.185 53 A CA 2.346 54.368 52.037 -0.025 0.000 0.639 53 A CB -0.796 18.195 19.000 -0.015 0.000 0.820 53 A HN 0.956 nan 8.150 nan 0.000 0.451 54 D N -1.358 119.028 120.400 -0.024 0.000 2.349 54 D HA 0.009 4.648 4.640 -0.001 0.000 0.224 54 D C 0.398 176.684 176.300 -0.024 0.000 1.029 54 D CA 0.672 54.660 54.000 -0.019 0.000 0.879 54 D CB -0.141 40.651 40.800 -0.014 0.000 0.906 54 D HN 0.309 nan 8.370 nan 0.000 0.528 55 D N -0.120 120.253 120.400 -0.045 0.000 2.398 55 D HA 0.192 4.831 4.640 -0.001 0.000 0.210 55 D C 0.106 176.360 176.300 -0.076 0.000 1.094 55 D CA -0.172 53.791 54.000 -0.061 0.000 0.839 55 D CB 0.719 41.460 40.800 -0.099 0.000 0.963 55 D HN 0.328 nan 8.370 nan 0.000 0.506 56 I N 2.043 122.578 120.570 -0.057 0.000 2.297 56 I HA 0.130 4.299 4.170 -0.001 0.000 0.291 56 I C 0.157 176.284 176.117 0.016 0.000 1.033 56 I CA -0.375 60.899 61.300 -0.043 0.000 1.253 56 I CB 0.924 38.895 38.000 -0.049 0.000 1.396 56 I HN -0.353 nan 8.210 nan 0.000 0.476 57 M N 5.608 125.253 119.600 0.075 0.000 2.146 57 M HA 0.208 4.687 4.480 -0.001 0.000 0.357 57 M C -0.454 175.890 176.300 0.074 0.000 1.261 57 M CA 0.137 55.489 55.300 0.086 0.000 1.106 57 M CB 0.394 33.077 32.600 0.138 0.000 1.612 57 M HN 0.403 nan 8.290 nan 0.000 0.470 58 D N 4.721 125.146 120.400 0.040 0.000 2.823 58 D HA 0.385 5.024 4.640 -0.001 0.000 0.255 58 D C -2.582 173.730 176.300 0.020 0.000 1.257 58 D CA -1.184 52.837 54.000 0.035 0.000 0.803 58 D CB 0.943 41.760 40.800 0.029 0.000 1.384 58 D HN 0.185 nan 8.370 nan 0.000 0.541 59 P HA 0.144 nan 4.420 nan 0.000 0.262 59 P C -0.607 176.704 177.300 0.018 0.000 1.182 59 P CA 0.281 63.386 63.100 0.008 0.000 0.761 59 P CB 0.843 32.546 31.700 0.006 0.000 0.795 60 T N 1.768 116.330 114.554 0.015 0.000 2.863 60 T HA 0.311 4.660 4.350 -0.001 0.000 0.285 60 T C -0.104 174.622 174.700 0.044 0.000 1.009 60 T CA -0.602 61.514 62.100 0.027 0.000 0.989 60 T CB 0.989 69.868 68.868 0.019 0.000 1.004 60 T HN 0.105 nan 8.240 nan 0.000 0.455 61 S N 2.703 118.439 115.700 0.061 0.000 2.537 61 S HA 0.345 4.814 4.470 -0.001 0.000 0.286 61 S C -0.394 174.264 174.600 0.098 0.000 1.299 61 S CA -0.460 57.794 58.200 0.091 0.000 1.067 61 S CB 0.009 63.257 63.200 0.081 0.000 0.864 61 S HN 0.456 nan 8.310 nan 0.000 0.494 62 L N 1.959 123.272 121.223 0.149 0.000 2.393 62 L HA 0.781 5.120 4.340 -0.001 0.000 0.260 62 L C -1.045 175.944 176.870 0.198 0.000 1.002 62 L CA -0.739 54.187 54.840 0.144 0.000 0.818 62 L CB 1.950 44.062 42.059 0.088 0.000 1.369 62 L HN 0.711 nan 8.230 nan 0.000 0.412 63 A N 3.218 126.127 122.820 0.150 0.000 2.343 63 A HA 0.697 5.016 4.320 -0.001 0.000 0.308 63 A C -1.141 176.495 177.584 0.087 0.000 1.092 63 A CA -0.521 51.586 52.037 0.117 0.000 0.751 63 A CB 1.300 20.395 19.000 0.158 0.000 1.203 63 A HN 0.744 nan 8.150 nan 0.000 0.452 64 E N 1.285 121.518 120.200 0.056 0.000 2.210 64 E HA 0.567 4.916 4.350 -0.001 0.000 0.266 64 E C -0.445 176.137 176.600 -0.029 0.000 0.883 64 E CA -0.704 55.721 56.400 0.042 0.000 0.761 64 E CB 2.306 32.062 29.700 0.093 0.000 1.156 64 E HN 0.747 nan 8.360 nan 0.000 0.412 65 T N 0.020 114.562 114.554 -0.020 0.000 2.940 65 T HA 0.579 4.928 4.350 -0.001 0.000 0.288 65 T C -0.510 174.177 174.700 -0.023 0.000 1.045 65 T CA -0.943 61.129 62.100 -0.047 0.000 1.018 65 T CB 1.994 70.850 68.868 -0.020 0.000 1.151 65 T HN 0.286 nan 8.240 nan 0.000 0.529 66 Q N 0.316 120.099 119.800 -0.029 0.000 2.271 66 Q HA 0.420 4.760 4.340 -0.001 0.000 0.268 66 Q C -0.921 175.073 176.000 -0.010 0.000 1.021 66 Q CA -0.185 55.609 55.803 -0.016 0.000 0.802 66 Q CB 1.123 29.849 28.738 -0.020 0.000 1.282 66 Q HN 0.957 nan 8.270 nan 0.000 0.431 74 K N -0.094 120.286 120.400 -0.033 0.000 2.051 74 K HA 0.164 4.483 4.320 -0.001 0.000 0.212 74 K C 1.987 178.526 176.600 -0.102 0.000 1.032 74 K CA 2.137 58.393 56.287 -0.053 0.000 0.982 74 K CB -1.043 31.437 32.500 -0.033 0.000 1.002 74 K HN 0.545 nan 8.250 nan 0.000 0.452 75 Q N -0.666 119.069 119.800 -0.108 0.000 2.259 75 Q HA 0.384 4.723 4.340 -0.001 0.000 0.201 75 Q C 0.254 176.158 176.000 -0.160 0.000 0.938 75 Q CA 0.504 56.161 55.803 -0.243 0.000 0.872 75 Q CB 0.448 29.079 28.738 -0.179 0.000 0.971 75 Q HN 0.518 nan 8.270 nan 0.000 0.494 76 L N 0.419 121.642 121.223 0.000 0.000 2.334 76 L HA 0.621 4.960 4.340 -0.001 0.000 0.276 76 L C -0.565 176.332 176.870 0.046 0.000 1.014 76 L CA -0.791 54.092 54.840 0.073 0.000 0.815 76 L CB 2.009 44.147 42.059 0.132 0.000 1.268 76 L HN -0.012 nan 8.230 nan 0.000 0.428 77 S N 1.739 117.476 115.700 0.063 0.000 2.537 77 S HA 0.666 5.135 4.470 -0.001 0.000 0.270 77 S C -2.953 171.698 174.600 0.085 0.000 1.142 77 S CA -1.192 57.040 58.200 0.053 0.000 0.870 77 S CB 2.264 65.480 63.200 0.028 0.000 1.112 77 S HN 0.327 nan 8.310 nan 0.000 0.466 78 P HA 0.338 nan 4.420 nan 0.000 0.277 78 P C -0.248 177.070 177.300 0.030 0.000 1.276 78 P CA -0.134 62.990 63.100 0.041 0.000 0.788 78 P CB 0.633 32.348 31.700 0.025 0.000 1.114 79 Q N -1.424 118.380 119.800 0.007 0.000 2.339 79 Q HA 0.132 4.471 4.340 -0.001 0.000 0.205 79 Q C 0.425 176.412 176.000 -0.020 0.000 0.925 79 Q CA 1.287 57.091 55.803 0.002 0.000 0.898 79 Q CB -0.071 28.666 28.738 -0.001 0.000 1.013 79 Q HN 0.275 nan 8.270 nan 0.000 0.504 80 K N -0.293 120.082 120.400 -0.042 0.000 2.422 80 K HA 0.633 4.952 4.320 -0.001 0.000 0.251 80 K C -1.720 174.803 176.600 -0.130 0.000 0.933 80 K CA -0.809 55.433 56.287 -0.075 0.000 0.798 80 K CB 1.991 34.458 32.500 -0.056 0.000 1.238 80 K HN -0.182 nan 8.250 nan 0.000 0.428 81 V N 2.540 122.332 119.914 -0.203 0.000 2.733 81 V HA 0.525 4.644 4.120 -0.001 0.000 0.306 81 V C -1.044 174.884 176.094 -0.276 0.000 1.084 81 V CA -0.768 61.337 62.300 -0.326 0.000 0.905 81 V CB 2.410 33.802 31.823 -0.718 0.000 1.010 81 V HN 0.885 nan 8.190 nan 0.000 0.424 82 T N 6.111 120.533 114.554 -0.220 0.000 2.792 82 T HA 0.708 5.057 4.350 -0.001 0.000 0.280 82 T C -0.636 173.929 174.700 -0.224 0.000 0.990 82 T CA -0.332 61.636 62.100 -0.220 0.000 0.960 82 T CB 0.907 69.684 68.868 -0.152 0.000 0.939 82 T HN 0.380 nan 8.240 nan 0.000 0.439 83 L N 3.368 124.415 121.223 -0.293 0.000 2.341 83 L HA 0.550 4.890 4.340 -0.001 0.000 0.278 83 L C -1.206 175.471 176.870 -0.323 0.000 1.005 83 L CA -1.142 53.592 54.840 -0.177 0.000 0.818 83 L CB 1.429 43.444 42.059 -0.073 0.000 1.259 83 L HN 0.634 nan 8.230 nan 0.000 0.418 84 Y N 3.717 124.016 120.300 -0.002 0.000 2.369 84 Y HA 0.476 5.026 4.550 -0.000 0.000 0.337 84 Y C -0.161 175.746 175.900 0.011 0.000 0.961 84 Y CA -0.498 57.602 58.100 0.000 0.000 1.186 84 Y CB 1.231 39.690 38.460 -0.002 0.000 1.139 84 Y HN 0.331 nan 8.280 nan 0.000 0.494 85 L N 5.045 126.321 121.223 0.089 0.000 2.276 85 L HA 0.507 4.846 4.340 -0.001 0.000 0.286 85 L C 0.176 177.083 176.870 0.062 0.000 1.024 85 L CA -0.684 54.197 54.840 0.068 0.000 0.826 85 L CB 1.179 43.259 42.059 0.034 0.000 1.211 85 L HN 0.544 nan 8.230 nan 0.000 0.422 86 R N 4.950 125.487 120.500 0.062 0.000 2.308 86 R HA 0.359 4.698 4.340 -0.001 0.000 0.305 86 R C -2.419 173.903 176.300 0.037 0.000 1.053 86 R CA -1.538 54.590 56.100 0.046 0.000 0.957 86 R CB 1.127 31.454 30.300 0.044 0.000 1.022 86 R HN 0.237 nan 8.270 nan 0.000 0.461 87 P HA -0.017 nan 4.420 nan 0.000 0.261 87 P C 0.274 177.590 177.300 0.026 0.000 1.183 87 P CA 1.209 64.324 63.100 0.025 0.000 0.761 87 P CB 0.624 32.336 31.700 0.020 0.000 0.785 88 G N 2.098 110.913 108.800 0.025 0.000 2.205 88 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.261 88 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.261 88 G C 0.182 175.098 174.900 0.026 0.000 0.980 88 G CA 0.029 45.144 45.100 0.024 0.000 0.632 88 G HN 0.646 nan 8.290 nan 0.000 0.533 89 Q N 0.626 120.445 119.800 0.031 0.000 2.394 89 Q HA 0.700 5.039 4.340 -0.001 0.000 0.259 89 Q C 0.417 176.441 176.000 0.040 0.000 1.021 89 Q CA -0.052 55.772 55.803 0.034 0.000 0.805 89 Q CB 0.981 29.742 28.738 0.037 0.000 1.226 89 Q HN 0.895 nan 8.270 nan 0.000 0.476 90 A N 2.846 125.687 122.820 0.035 0.000 2.511 90 A HA 0.515 4.834 4.320 -0.001 0.000 0.242 90 A C -0.257 177.361 177.584 0.057 0.000 1.069 90 A CA 0.358 52.420 52.037 0.040 0.000 0.763 90 A CB 0.320 19.336 19.000 0.025 0.000 1.001 90 A HN 0.786 nan 8.150 nan 0.000 0.498 91 A N 1.586 124.454 122.820 0.080 0.000 2.304 91 A HA 0.738 5.057 4.320 -0.001 0.000 0.323 91 A C 0.189 177.856 177.584 0.138 0.000 1.195 91 A CA 0.143 52.251 52.037 0.117 0.000 0.826 91 A CB 0.812 19.897 19.000 0.142 0.000 1.184 91 A HN 2.178 nan 8.150 nan 0.000 0.496 92 A N 1.773 124.675 122.820 0.135 0.000 2.365 92 A HA 0.934 5.253 4.320 -0.001 0.000 0.318 92 A C -0.785 176.915 177.584 0.194 0.000 1.091 92 A CA -0.533 51.555 52.037 0.085 0.000 0.763 92 A CB 0.678 19.687 19.000 0.015 0.000 1.248 92 A HN 1.862 nan 8.150 nan 0.000 0.442 93 F N 0.169 120.130 119.950 0.019 0.000 2.641 93 F HA 0.620 5.144 4.527 -0.005 0.000 0.308 93 F C -1.082 174.730 175.800 0.019 0.000 1.105 93 F CA -1.228 56.784 58.000 0.020 0.000 0.964 93 F CB 1.189 40.202 39.000 0.021 0.000 1.294 93 F HN 0.367 nan 8.300 nan 0.000 0.442 94 N N 1.632 120.396 118.700 0.107 0.000 2.473 94 N HA 0.595 5.334 4.740 -0.001 0.000 0.291 94 N C -1.295 174.295 175.510 0.134 0.000 1.083 94 N CA -0.498 52.566 53.050 0.024 0.000 0.951 94 N CB 2.520 41.029 38.487 0.037 0.000 1.164 94 N HN 0.528 nan 8.380 nan 0.000 0.480 95 V N 1.436 121.392 119.914 0.069 0.000 2.495 95 V HA 0.392 4.511 4.120 -0.001 0.000 0.298 95 V C 0.084 176.239 176.094 0.102 0.000 1.031 95 V CA -0.537 61.840 62.300 0.130 0.000 0.871 95 V CB 1.843 33.746 31.823 0.133 0.000 0.988 95 V HN 0.595 nan 8.190 nan 0.000 0.432 96 T N 5.408 120.029 114.554 0.111 0.000 2.794 96 T HA 0.553 4.902 4.350 -0.001 0.000 0.280 96 T C -0.867 173.921 174.700 0.147 0.000 0.987 96 T CA -0.132 62.032 62.100 0.107 0.000 0.993 96 T CB 0.946 69.852 68.868 0.064 0.000 0.939 96 T HN 0.462 nan 8.240 nan 0.000 0.449 97 F N 4.969 124.928 119.950 0.015 0.000 2.449 97 F HA 0.661 5.187 4.527 -0.002 0.000 0.342 97 F C -0.091 175.715 175.800 0.010 0.000 1.127 97 F CA -0.963 57.045 58.000 0.013 0.000 0.975 97 F CB 0.845 39.850 39.000 0.009 0.000 1.146 97 F HN 0.574 nan 8.300 nan 0.000 0.444 98 R N 6.045 126.134 120.500 -0.684 0.000 2.548 98 R HA 0.628 4.967 4.340 -0.001 0.000 0.280 98 R C -1.754 174.186 176.300 -0.601 0.000 1.061 98 R CA -1.067 54.735 56.100 -0.496 0.000 0.915 98 R CB 2.021 32.205 30.300 -0.194 0.000 1.210 98 R HN 0.820 nan 8.270 nan 0.000 0.442 99 R N 0.000 120.236 120.500 -0.440 0.000 2.786 99 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 99 R CA 0.000 55.932 56.100 -0.279 0.000 0.921 99 R CB 0.000 30.170 30.300 -0.217 0.000 0.687 99 R HN 0.000 nan 8.270 nan 0.000 0.535