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 2fa8_1_A DATA FIRST_RESID 4 DATA SEQUENCE TKPRIAIRYC TQCNWLLRAG WXAQEILQTF ASDIGEVSLI PSTGGLFEIT DATA SEQUENCE VDGTIIWERK RDGGFPGPKE LKQRIRDLID PERDLG 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.697 174.700 -0.005 0.000 1.109 4 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 4 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 5 K N 2.786 123.183 120.400 -0.004 0.000 2.218 5 K HA 0.477 4.797 4.320 -0.000 0.000 0.276 5 K C -2.461 174.129 176.600 -0.016 0.000 1.022 5 K CA -1.897 54.386 56.287 -0.007 0.000 0.946 5 K CB 0.519 33.019 32.500 0.001 0.000 1.000 5 K HN 0.210 nan 8.250 nan 0.000 0.468 6 P HA 0.024 nan 4.420 nan 0.000 0.266 6 P C -0.876 176.401 177.300 -0.039 0.000 1.193 6 P CA 0.157 63.233 63.100 -0.041 0.000 0.770 6 P CB 0.525 32.185 31.700 -0.067 0.000 0.836 7 R N 2.064 122.542 120.500 -0.037 0.000 2.494 7 R HA 0.589 4.928 4.340 -0.000 0.000 0.305 7 R C -0.361 175.916 176.300 -0.039 0.000 0.959 7 R CA -0.560 55.522 56.100 -0.031 0.000 0.864 7 R CB 1.247 31.535 30.300 -0.020 0.000 1.159 7 R HN 0.452 nan 8.270 nan 0.000 0.446 8 I N 1.949 122.494 120.570 -0.040 0.000 2.441 8 I HA 0.550 4.720 4.170 -0.000 0.000 0.295 8 I C -0.242 175.857 176.117 -0.031 0.000 0.994 8 I CA -0.825 60.447 61.300 -0.047 0.000 1.144 8 I CB 2.041 40.002 38.000 -0.065 0.000 1.314 8 I HN 0.609 nan 8.210 nan 0.000 0.445 9 A N 7.433 130.235 122.820 -0.031 0.000 2.355 9 A HA 0.833 5.152 4.320 -0.000 0.000 0.317 9 A C -0.773 176.786 177.584 -0.041 0.000 1.094 9 A CA -0.499 51.525 52.037 -0.023 0.000 0.764 9 A CB 1.074 20.063 19.000 -0.017 0.000 1.230 9 A HN 0.671 nan 8.150 nan 0.000 0.448 10 I N 2.387 122.935 120.570 -0.036 0.000 2.390 10 I HA 0.330 4.499 4.170 -0.000 0.000 0.283 10 I C -0.012 176.093 176.117 -0.020 0.000 1.016 10 I CA -0.313 60.929 61.300 -0.098 0.000 1.151 10 I CB 1.475 39.413 38.000 -0.104 0.000 1.293 10 I HN 0.646 nan 8.210 nan 0.000 0.458 11 R N 6.181 126.623 120.500 -0.098 0.000 2.221 11 R HA 0.494 4.834 4.340 -0.000 0.000 0.327 11 R C -1.285 174.995 176.300 -0.034 0.000 1.033 11 R CA -0.488 55.584 56.100 -0.047 0.000 0.887 11 R CB 1.118 31.390 30.300 -0.047 0.000 1.057 11 R HN 0.545 nan 8.270 nan 0.000 0.455 12 Y N -1.017 119.303 120.300 0.034 0.000 2.524 12 Y HA 0.404 4.954 4.550 -0.000 0.000 0.347 12 Y C -0.642 175.453 175.900 0.325 0.000 1.005 12 Y CA -1.658 56.624 58.100 0.304 0.000 1.025 12 Y CB 0.698 39.405 38.460 0.413 0.000 1.275 12 Y HN 0.518 nan 8.280 nan 0.000 0.460 13 C N 4.496 124.049 119.300 0.421 0.000 2.555 13 C HA 0.240 4.700 4.460 -0.000 0.000 0.385 13 C C 1.860 176.847 174.990 -0.004 0.000 1.296 13 C CA 0.826 59.856 59.018 0.021 0.000 1.757 13 C CB -0.874 26.744 27.740 -0.202 0.000 2.445 13 C HN 1.115 nan 8.230 nan 0.000 0.571 14 T N 2.337 116.825 114.554 -0.111 0.000 2.770 14 T HA -0.127 4.223 4.350 -0.000 0.000 0.263 14 T C 1.451 176.146 174.700 -0.010 0.000 1.039 14 T CA 1.228 63.347 62.100 0.032 0.000 1.142 14 T CB -0.196 68.662 68.868 -0.017 0.000 0.868 14 T HN 0.789 nan 8.240 nan 0.000 0.435 15 Q N 0.207 119.949 119.800 -0.097 0.000 2.369 15 Q HA 0.095 4.435 4.340 -0.000 0.000 0.206 15 Q C 2.399 178.280 176.000 -0.197 0.000 0.963 15 Q CA 0.655 56.391 55.803 -0.111 0.000 0.894 15 Q CB -0.819 27.862 28.738 -0.094 0.000 0.965 15 Q HN 0.649 nan 8.270 nan 0.000 0.475 16 C N 1.384 120.449 119.300 -0.392 0.000 2.511 16 C HA 0.050 4.509 4.460 -0.000 0.000 0.277 16 C C 0.590 175.259 174.990 -0.534 0.000 1.451 16 C CA -0.387 58.220 59.018 -0.685 0.000 1.735 16 C CB -1.353 25.408 27.740 -1.631 0.000 1.704 16 C HN 0.522 nan 8.230 nan 0.000 0.571 17 N N -0.346 118.236 118.700 -0.197 0.000 2.740 17 N HA -0.156 4.583 4.740 -0.000 0.000 0.248 17 N C -0.249 175.398 175.510 0.229 0.000 1.062 17 N CA 0.820 53.885 53.050 0.025 0.000 0.704 17 N CB -1.187 37.314 38.487 0.022 0.000 0.968 17 N HN 0.695 nan 8.380 nan 0.000 0.547 18 W N -0.005 121.416 121.300 0.201 0.000 3.316 18 W HA 0.282 4.942 4.660 -0.000 0.000 0.327 18 W C 1.847 178.409 176.519 0.071 0.000 1.232 18 W CA -0.530 56.928 57.345 0.187 0.000 1.805 18 W CB -0.680 29.017 29.460 0.396 0.000 1.090 18 W HN 0.224 nan 8.180 nan 0.000 0.654 19 L N 0.774 122.096 121.223 0.164 0.000 2.042 19 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 19 L C 1.981 178.775 176.870 -0.126 0.000 1.076 19 L CA 1.912 56.594 54.840 -0.263 0.000 0.749 19 L CB -0.916 41.124 42.059 -0.032 0.000 0.893 19 L HN -0.142 nan 8.230 nan 0.000 0.432 20 L N 0.077 121.306 121.223 0.010 0.000 2.017 20 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 20 L C 2.884 179.800 176.870 0.077 0.000 1.073 20 L CA 2.370 57.224 54.840 0.024 0.000 0.745 20 L CB -1.126 40.939 42.059 0.010 0.000 0.894 20 L HN 0.484 nan 8.230 nan 0.000 0.432 21 R N -0.542 120.006 120.500 0.081 0.000 2.115 21 R HA -0.033 4.307 4.340 -0.000 0.000 0.230 21 R C 2.087 178.534 176.300 0.245 0.000 1.111 21 R CA 1.252 57.457 56.100 0.175 0.000 0.976 21 R CB -0.743 29.514 30.300 -0.072 0.000 0.870 21 R HN 0.216 nan 8.270 nan 0.000 0.445 22 A N 1.578 124.498 122.820 0.166 0.000 1.873 22 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 22 A C 2.558 180.142 177.584 0.000 0.000 1.186 22 A CA 1.479 53.579 52.037 0.105 0.000 0.616 22 A CB -1.271 17.602 19.000 -0.212 0.000 0.823 22 A HN 0.548 nan 8.150 nan 0.000 0.442 23 G N -0.961 107.821 108.800 -0.030 0.000 2.418 23 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 23 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 23 G C 0.739 175.689 174.900 0.082 0.000 1.158 23 G CA 0.872 45.977 45.100 0.008 0.000 0.771 23 G HN 0.637 nan 8.290 nan 0.000 0.545 27 Q N 0.304 120.056 119.800 -0.080 0.000 2.123 27 Q HA -0.079 4.261 4.340 -0.000 0.000 0.199 27 Q C 1.572 177.521 176.000 -0.084 0.000 0.966 27 Q CA 1.338 57.114 55.803 -0.045 0.000 0.845 27 Q CB -0.007 28.741 28.738 0.018 0.000 0.907 27 Q HN 0.648 nan 8.270 nan 0.000 0.439 28 E N 0.771 120.842 120.200 -0.215 0.000 2.051 28 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 28 E C 2.033 178.570 176.600 -0.105 0.000 0.991 28 E CA 0.955 57.224 56.400 -0.218 0.000 0.799 28 E CB -0.146 29.273 29.700 -0.469 0.000 0.748 28 E HN 0.414 nan 8.360 nan 0.000 0.449 29 I N 0.930 121.457 120.570 -0.072 0.000 2.179 29 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 29 I C 2.513 178.720 176.117 0.150 0.000 1.088 29 I CA 1.014 62.379 61.300 0.108 0.000 1.357 29 I CB -0.281 37.743 38.000 0.041 0.000 1.051 29 I HN 0.042 nan 8.210 nan 0.000 0.409 30 L N -0.062 121.191 121.223 0.050 0.000 2.141 30 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 30 L C 2.624 179.505 176.870 0.018 0.000 1.094 30 L CA 1.168 56.036 54.840 0.048 0.000 0.763 30 L CB -0.497 41.575 42.059 0.021 0.000 0.908 30 L HN 0.339 nan 8.230 nan 0.000 0.437 31 Q N -0.531 119.259 119.800 -0.016 0.000 2.119 31 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 31 Q C 1.963 177.900 176.000 -0.105 0.000 0.972 31 Q CA 1.977 57.753 55.803 -0.045 0.000 0.847 31 Q CB 0.146 28.859 28.738 -0.042 0.000 0.903 31 Q HN 0.397 nan 8.270 nan 0.000 0.433 32 T N -0.655 113.790 114.554 -0.182 0.000 2.937 32 T HA 0.021 4.371 4.350 -0.000 0.000 0.260 32 T C 0.231 174.585 174.700 -0.576 0.000 1.051 32 T CA 0.709 62.534 62.100 -0.459 0.000 1.141 32 T CB 0.077 68.525 68.868 -0.699 0.000 0.879 32 T HN 0.186 nan 8.240 nan 0.000 0.459 33 F N 0.512 120.444 119.950 -0.030 0.000 2.735 33 F HA 0.601 5.128 4.527 -0.000 0.000 0.304 33 F C 1.735 177.523 175.800 -0.020 0.000 1.119 33 F CA -1.019 56.967 58.000 -0.024 0.000 1.280 33 F CB -0.470 38.514 39.000 -0.028 0.000 0.994 33 F HN 0.040 nan 8.300 nan 0.000 0.520 34 A N 0.566 123.437 122.820 0.084 0.000 1.896 34 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 34 A C 2.380 179.999 177.584 0.058 0.000 1.206 34 A CA 2.750 54.821 52.037 0.056 0.000 0.647 34 A CB -1.103 17.908 19.000 0.018 0.000 0.828 34 A HN 0.406 nan 8.150 nan 0.000 0.455 35 S N -1.760 113.971 115.700 0.053 0.000 2.603 35 S HA 0.037 4.506 4.470 -0.000 0.000 0.220 35 S C 0.707 175.341 174.600 0.055 0.000 0.967 35 S CA 0.817 59.043 58.200 0.043 0.000 0.920 35 S CB -0.018 63.200 63.200 0.029 0.000 0.773 35 S HN 0.538 nan 8.310 nan 0.000 0.529 36 D N 1.093 121.547 120.400 0.090 0.000 2.441 36 D HA 0.308 4.948 4.640 -0.000 0.000 0.210 36 D C 0.318 176.649 176.300 0.052 0.000 1.102 36 D CA 0.097 54.149 54.000 0.087 0.000 0.840 36 D CB 0.798 41.688 40.800 0.150 0.000 0.990 36 D HN 0.618 nan 8.370 nan 0.000 0.505 37 I N -3.209 117.392 120.570 0.053 0.000 2.646 37 I HA 0.598 4.768 4.170 -0.000 0.000 0.299 37 I C 1.314 177.438 176.117 0.012 0.000 1.036 37 I CA -0.873 60.434 61.300 0.012 0.000 1.074 37 I CB 2.068 40.062 38.000 -0.010 0.000 1.258 37 I HN -0.211 nan 8.210 nan 0.000 0.430 38 G N 3.081 111.880 108.800 -0.002 0.000 2.396 38 G HA2 0.216 4.176 3.960 -0.000 0.000 0.214 38 G HA3 0.216 4.176 3.960 -0.000 0.000 0.214 38 G C 0.178 175.079 174.900 0.003 0.000 1.166 38 G CA 0.906 46.007 45.100 0.001 0.000 0.793 38 G HN 0.893 nan 8.290 nan 0.000 0.533 39 E N -2.183 118.016 120.200 -0.002 0.000 2.409 39 E HA 0.504 4.854 4.350 -0.000 0.000 0.280 39 E C -2.080 174.517 176.600 -0.006 0.000 1.079 39 E CA -0.977 55.423 56.400 0.001 0.000 0.840 39 E CB 1.519 31.220 29.700 0.002 0.000 1.309 39 E HN -0.081 nan 8.360 nan 0.000 0.447 40 V N 1.266 121.179 119.914 -0.002 0.000 2.444 40 V HA 0.473 4.593 4.120 -0.000 0.000 0.294 40 V C -0.691 175.405 176.094 0.003 0.000 1.022 40 V CA -0.703 61.592 62.300 -0.007 0.000 0.850 40 V CB 1.680 33.496 31.823 -0.011 0.000 0.992 40 V HN 0.695 nan 8.190 nan 0.000 0.426 41 S N 5.708 121.411 115.700 0.005 0.000 2.442 41 S HA 0.670 5.140 4.470 -0.000 0.000 0.297 41 S C -0.406 174.219 174.600 0.041 0.000 1.131 41 S CA -0.483 57.730 58.200 0.022 0.000 1.092 41 S CB 1.028 64.238 63.200 0.017 0.000 0.998 41 S HN 0.527 nan 8.310 nan 0.000 0.478 42 L N 4.290 125.557 121.223 0.074 0.000 2.257 42 L HA 0.530 4.870 4.340 -0.000 0.000 0.290 42 L C -0.680 176.313 176.870 0.206 0.000 1.044 42 L CA -0.215 54.718 54.840 0.155 0.000 0.810 42 L CB 0.569 42.709 42.059 0.134 0.000 1.193 42 L HN 0.543 nan 8.230 nan 0.000 0.425 43 I N 5.663 126.362 120.570 0.214 0.000 2.437 43 I HA 0.296 4.466 4.170 -0.000 0.000 0.279 43 I C -2.181 173.863 176.117 -0.123 0.000 1.028 43 I CA -2.085 59.252 61.300 0.062 0.000 1.142 43 I CB 1.604 39.609 38.000 0.009 0.000 1.266 43 I HN 0.312 nan 8.210 nan 0.000 0.461 44 P HA 0.135 nan 4.420 nan 0.000 0.264 44 P C -0.565 176.527 177.300 -0.348 0.000 1.193 44 P CA 0.259 63.057 63.100 -0.503 0.000 0.763 44 P CB 0.962 32.552 31.700 -0.182 0.000 0.810 45 S N 0.820 116.268 115.700 -0.419 0.000 2.806 45 S HA 0.789 5.258 4.470 -0.000 0.000 0.306 45 S C -0.189 174.317 174.600 -0.156 0.000 1.167 45 S CA -0.544 57.531 58.200 -0.207 0.000 0.847 45 S CB 1.747 64.861 63.200 -0.142 0.000 1.216 45 S HN 0.630 nan 8.310 nan 0.000 0.532 46 T N -2.828 111.678 114.554 -0.080 0.000 2.864 46 T HA 0.704 5.054 4.350 -0.000 0.000 0.289 46 T C 0.594 175.279 174.700 -0.025 0.000 1.082 46 T CA -0.161 61.901 62.100 -0.063 0.000 1.009 46 T CB 0.896 69.733 68.868 -0.052 0.000 1.234 46 T HN 1.821 nan 8.240 nan 0.000 0.526 47 G N -0.362 108.418 108.800 -0.034 0.000 2.323 47 G HA2 0.228 4.188 3.960 -0.000 0.000 0.292 47 G HA3 0.228 4.188 3.960 -0.000 0.000 0.292 47 G C 1.226 176.149 174.900 0.039 0.000 1.040 47 G CA 0.665 45.762 45.100 -0.006 0.000 0.942 47 G HN 2.460 nan 8.290 nan 0.000 0.506 48 G N -2.024 106.783 108.800 0.012 0.000 2.166 48 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.260 48 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.260 48 G C 0.582 175.755 174.900 0.454 0.000 0.986 48 G CA 0.713 45.908 45.100 0.159 0.000 0.683 48 G HN 1.896 nan 8.290 nan 0.000 0.527 49 L N 0.137 121.558 121.223 0.330 0.000 2.455 49 L HA 0.703 5.042 4.340 -0.000 0.000 0.272 49 L C -0.248 176.987 176.870 0.608 0.000 1.174 49 L CA -0.421 54.626 54.840 0.346 0.000 0.869 49 L CB 0.336 42.495 42.059 0.167 0.000 1.130 49 L HN 0.176 nan 8.230 nan 0.000 0.474 50 F N 5.412 125.573 119.950 0.352 0.000 2.659 50 F HA 0.437 4.964 4.527 -0.000 0.000 0.342 50 F C -0.603 175.323 175.800 0.210 0.000 1.168 50 F CA -0.386 57.805 58.000 0.318 0.000 1.003 50 F CB 0.876 40.005 39.000 0.216 0.000 1.267 50 F HN 0.625 nan 8.300 nan 0.000 0.463 51 E N 7.187 127.341 120.200 -0.076 0.000 2.292 51 E HA 0.527 4.876 4.350 -0.000 0.000 0.272 51 E C -1.721 174.827 176.600 -0.088 0.000 0.881 51 E CA -0.639 55.769 56.400 0.012 0.000 0.754 51 E CB 1.954 31.670 29.700 0.026 0.000 1.201 51 E HN 0.648 nan 8.360 nan 0.000 0.425 52 I N 3.405 123.999 120.570 0.040 0.000 2.436 52 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 52 I C -0.253 175.884 176.117 0.033 0.000 1.010 52 I CA -0.687 60.619 61.300 0.011 0.000 1.098 52 I CB 2.004 40.036 38.000 0.053 0.000 1.266 52 I HN 0.524 nan 8.210 nan 0.000 0.434 53 T N 2.640 117.191 114.554 -0.005 0.000 2.887 53 T HA 0.720 5.069 4.350 -0.000 0.000 0.288 53 T C -0.616 174.068 174.700 -0.027 0.000 1.021 53 T CA -0.789 61.306 62.100 -0.008 0.000 1.000 53 T CB 2.173 71.033 68.868 -0.013 0.000 1.034 53 T HN 0.177 nan 8.240 nan 0.000 0.467 54 V N 2.788 122.683 119.914 -0.032 0.000 2.378 54 V HA 0.322 4.442 4.120 -0.000 0.000 0.288 54 V C -0.282 175.787 176.094 -0.040 0.000 1.016 54 V CA -0.730 61.539 62.300 -0.052 0.000 0.840 54 V CB 0.868 32.645 31.823 -0.076 0.000 0.994 54 V HN 1.114 nan 8.190 nan 0.000 0.431 55 D N 4.631 125.009 120.400 -0.037 0.000 2.702 55 D HA -0.227 4.413 4.640 -0.000 0.000 0.233 55 D C 1.381 177.667 176.300 -0.022 0.000 1.164 55 D CA 1.708 55.691 54.000 -0.028 0.000 0.638 55 D CB -0.914 39.869 40.800 -0.028 0.000 1.041 55 D HN 1.362 nan 8.370 nan 0.000 0.422 56 G N -1.489 107.299 108.800 -0.020 0.000 2.268 56 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.240 56 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.240 56 G C 0.533 175.424 174.900 -0.015 0.000 1.010 56 G CA 0.460 45.550 45.100 -0.016 0.000 0.618 56 G HN 0.503 nan 8.290 nan 0.000 0.516 57 T N 2.018 116.562 114.554 -0.017 0.000 2.761 57 T HA 0.540 4.890 4.350 -0.000 0.000 0.296 57 T C 0.795 175.490 174.700 -0.008 0.000 0.934 57 T CA -0.104 61.987 62.100 -0.015 0.000 1.091 57 T CB 1.315 70.173 68.868 -0.017 0.000 0.896 57 T HN 0.344 nan 8.240 nan 0.000 0.515 58 I N 4.653 125.220 120.570 -0.006 0.000 2.505 58 I HA 0.094 4.264 4.170 -0.000 0.000 0.287 58 I C 1.551 177.679 176.117 0.019 0.000 1.104 58 I CA 0.088 61.391 61.300 0.006 0.000 1.387 58 I CB 0.431 38.426 38.000 -0.008 0.000 1.404 58 I HN 0.718 nan 8.210 nan 0.000 0.528 59 I N 4.211 124.816 120.570 0.059 0.000 3.941 59 I HA 0.266 4.435 4.170 -0.000 0.000 0.321 59 I C 0.192 176.448 176.117 0.232 0.000 1.284 59 I CA 0.054 61.416 61.300 0.102 0.000 1.226 59 I CB 0.460 38.511 38.000 0.085 0.000 1.045 59 I HN 0.506 nan 8.210 nan 0.000 0.420 60 W N 2.225 123.521 121.300 -0.007 0.000 3.573 60 W HA 0.488 5.148 4.660 -0.000 0.000 0.306 60 W C -1.999 174.529 176.519 0.015 0.000 1.227 60 W CA -0.439 56.913 57.345 0.012 0.000 1.212 60 W CB 2.024 31.516 29.460 0.053 0.000 1.331 60 W HN -0.081 nan 8.180 nan 0.000 0.524 61 E N 5.247 125.260 120.200 -0.311 0.000 2.311 61 E HA 0.171 4.521 4.350 -0.000 0.000 0.281 61 E C 0.539 176.968 176.600 -0.285 0.000 0.905 61 E CA -0.345 55.988 56.400 -0.112 0.000 0.778 61 E CB 2.107 31.756 29.700 -0.084 0.000 1.240 61 E HN 0.761 nan 8.360 nan 0.000 0.410 62 R N 3.413 123.884 120.500 -0.049 0.000 2.113 62 R HA -0.185 4.155 4.340 -0.000 0.000 0.244 62 R C 1.361 177.536 176.300 -0.209 0.000 1.142 62 R CA 2.205 58.201 56.100 -0.175 0.000 0.953 62 R CB 0.167 30.346 30.300 -0.201 0.000 0.860 62 R HN 0.401 nan 8.270 nan 0.000 0.438 63 K N -0.269 120.057 120.400 -0.123 0.000 2.001 63 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 63 K C 2.333 178.842 176.600 -0.152 0.000 1.048 63 K CA 1.439 57.668 56.287 -0.097 0.000 0.932 63 K CB -0.307 32.169 32.500 -0.039 0.000 0.715 63 K HN 0.177 nan 8.250 nan 0.000 0.437 64 R N 1.206 121.592 120.500 -0.189 0.000 2.096 64 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 64 R C 0.853 176.956 176.300 -0.328 0.000 1.127 64 R CA 1.865 57.833 56.100 -0.221 0.000 0.968 64 R CB 0.030 30.205 30.300 -0.209 0.000 0.861 64 R HN 0.176 nan 8.270 nan 0.000 0.440 65 D N -1.298 118.778 120.400 -0.539 0.000 2.349 65 D HA 0.101 4.741 4.640 -0.000 0.000 0.214 65 D C 0.542 176.545 176.300 -0.496 0.000 1.063 65 D CA 0.895 54.408 54.000 -0.811 0.000 0.847 65 D CB 0.886 40.514 40.800 -1.954 0.000 0.933 65 D HN 0.530 nan 8.370 nan 0.000 0.513 66 G N 0.628 109.258 108.800 -0.283 0.000 2.182 66 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.248 66 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.248 66 G C 0.728 175.611 174.900 -0.029 0.000 1.042 66 G CA 0.317 45.348 45.100 -0.115 0.000 0.775 66 G HN 0.763 nan 8.290 nan 0.000 0.501 67 G N -1.568 107.179 108.800 -0.088 0.000 2.233 67 G HA2 0.438 4.398 3.960 -0.000 0.000 0.162 67 G HA3 0.438 4.398 3.960 -0.000 0.000 0.162 67 G C -0.639 174.075 174.900 -0.309 0.000 1.327 67 G CA -0.151 44.849 45.100 -0.167 0.000 1.187 67 G HN 1.058 nan 8.290 nan 0.000 0.479 68 F N 2.469 122.501 119.950 0.135 0.000 2.563 68 F HA 0.669 5.196 4.527 -0.000 0.000 0.316 68 F C -1.863 173.643 175.800 -0.489 0.000 1.076 68 F CA -1.725 56.118 58.000 -0.262 0.000 0.921 68 F CB 2.374 41.061 39.000 -0.522 0.000 1.209 68 F HN 0.304 nan 8.300 nan 0.000 0.462 69 P HA 0.252 nan 4.420 nan 0.000 0.278 69 P C -0.170 176.933 177.300 -0.329 0.000 1.238 69 P CA -0.240 62.248 63.100 -1.019 0.000 0.794 69 P CB 0.986 31.889 31.700 -1.328 0.000 0.955 70 G N 2.514 111.217 108.800 -0.162 0.000 2.572 70 G HA2 0.276 4.235 3.960 -0.000 0.000 0.261 70 G HA3 0.276 4.235 3.960 -0.000 0.000 0.261 70 G C -1.463 173.408 174.900 -0.049 0.000 1.197 70 G CA -1.185 43.917 45.100 0.002 0.000 0.870 70 G HN 0.315 nan 8.290 nan 0.000 0.548 71 P HA -0.115 nan 4.420 nan 0.000 0.216 71 P C 1.513 178.791 177.300 -0.036 0.000 1.153 71 P CA 1.021 64.078 63.100 -0.070 0.000 0.848 71 P CB 0.298 32.028 31.700 0.050 0.000 0.787 72 K N 0.927 121.332 120.400 0.008 0.000 2.009 72 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 72 K C 2.247 178.862 176.600 0.024 0.000 1.049 72 K CA 1.938 58.236 56.287 0.018 0.000 0.929 72 K CB -1.074 31.442 32.500 0.028 0.000 0.714 72 K HN -0.080 nan 8.250 nan 0.000 0.440 73 E N -0.013 120.197 120.200 0.016 0.000 2.077 73 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 73 E C 1.877 178.494 176.600 0.029 0.000 0.989 73 E CA 1.220 57.644 56.400 0.041 0.000 0.800 73 E CB -0.508 29.231 29.700 0.065 0.000 0.746 73 E HN 0.249 nan 8.360 nan 0.000 0.452 74 L N 1.022 122.214 121.223 -0.052 0.000 1.989 74 L HA -0.184 4.155 4.340 -0.000 0.000 0.211 74 L C 1.925 178.812 176.870 0.028 0.000 1.071 74 L CA 2.094 56.896 54.840 -0.063 0.000 0.749 74 L CB -0.520 41.434 42.059 -0.174 0.000 0.890 74 L HN 0.041 nan 8.230 nan 0.000 0.431 75 K N -1.040 119.407 120.400 0.078 0.000 2.057 75 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 75 K C 2.117 178.866 176.600 0.248 0.000 1.049 75 K CA 1.791 58.230 56.287 0.254 0.000 0.931 75 K CB -0.214 32.387 32.500 0.167 0.000 0.714 75 K HN 0.514 nan 8.250 nan 0.000 0.440 76 Q N 0.253 120.134 119.800 0.135 0.000 2.050 76 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 76 Q C 2.159 178.208 176.000 0.083 0.000 0.980 76 Q CA 1.351 57.220 55.803 0.110 0.000 0.840 76 Q CB -0.034 28.752 28.738 0.080 0.000 0.898 76 Q HN 0.246 nan 8.270 nan 0.000 0.424 77 R N 0.115 120.657 120.500 0.071 0.000 2.092 77 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 77 R C 2.212 178.505 176.300 -0.011 0.000 1.119 77 R CA 1.071 57.202 56.100 0.051 0.000 0.970 77 R CB -0.210 30.150 30.300 0.100 0.000 0.864 77 R HN 0.261 nan 8.270 nan 0.000 0.440 78 I N 0.394 120.923 120.570 -0.068 0.000 2.202 78 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 78 I C 2.823 178.772 176.117 -0.280 0.000 1.091 78 I CA 0.945 62.092 61.300 -0.255 0.000 1.368 78 I CB -0.289 37.397 38.000 -0.523 0.000 1.058 78 I HN 0.102 nan 8.210 nan 0.000 0.410 79 R N 1.314 121.746 120.500 -0.114 0.000 2.096 79 R HA -0.236 4.104 4.340 -0.000 0.000 0.240 79 R C 1.628 177.937 176.300 0.014 0.000 1.139 79 R CA 2.270 58.405 56.100 0.058 0.000 0.952 79 R CB -0.766 29.684 30.300 0.250 0.000 0.854 79 R HN 0.303 nan 8.270 nan 0.000 0.436 80 D N 0.439 120.848 120.400 0.015 0.000 2.221 80 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 80 D C 1.804 178.098 176.300 -0.010 0.000 0.982 80 D CA 0.867 54.874 54.000 0.012 0.000 0.857 80 D CB 0.005 40.816 40.800 0.019 0.000 0.934 80 D HN 0.179 nan 8.370 nan 0.000 0.475 81 L N -0.008 121.191 121.223 -0.038 0.000 2.168 81 L HA 0.107 4.446 4.340 -0.000 0.000 0.203 81 L C 2.171 179.008 176.870 -0.054 0.000 1.078 81 L CA 0.770 55.582 54.840 -0.047 0.000 0.780 81 L CB -0.235 41.785 42.059 -0.065 0.000 0.939 81 L HN 0.100 nan 8.230 nan 0.000 0.451 82 I N -4.947 115.573 120.570 -0.083 0.000 3.645 82 I HA 0.236 4.406 4.170 -0.000 0.000 0.300 82 I C -0.061 176.044 176.117 -0.021 0.000 1.260 82 I CA 0.472 61.728 61.300 -0.073 0.000 1.365 82 I CB 0.491 38.407 38.000 -0.140 0.000 1.077 82 I HN 0.040 nan 8.210 nan 0.000 0.439 83 D N 1.310 121.714 120.400 0.006 0.000 3.449 83 D HA 0.173 4.812 4.640 -0.000 0.000 0.262 83 D C -1.928 174.402 176.300 0.050 0.000 1.343 83 D CA -1.253 52.773 54.000 0.043 0.000 0.787 83 D CB 0.744 41.599 40.800 0.092 0.000 1.412 83 D HN 0.016 nan 8.370 nan 0.000 0.652 84 P HA -0.127 nan 4.420 nan 0.000 0.219 84 P C 0.873 178.194 177.300 0.034 0.000 1.146 84 P CA 0.897 64.016 63.100 0.030 0.000 0.808 84 P CB 0.479 32.190 31.700 0.018 0.000 0.779 85 E N -0.498 119.721 120.200 0.032 0.000 2.427 85 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 85 E C 1.224 177.843 176.600 0.032 0.000 1.028 85 E CA -0.109 56.308 56.400 0.028 0.000 0.864 85 E CB -0.139 29.574 29.700 0.022 0.000 0.813 85 E HN 0.243 nan 8.360 nan 0.000 0.514 86 R N 2.217 122.745 120.500 0.046 0.000 2.347 86 R HA -0.010 4.330 4.340 -0.000 0.000 0.304 86 R C -0.534 175.790 176.300 0.040 0.000 1.072 86 R CA -0.241 55.887 56.100 0.047 0.000 0.980 86 R CB 0.479 30.823 30.300 0.074 0.000 0.986 86 R HN -0.197 nan 8.270 nan 0.000 0.448 87 D N 4.628 125.041 120.400 0.022 0.000 2.317 87 D HA 0.039 4.678 4.640 -0.000 0.000 0.252 87 D C 0.698 177.000 176.300 0.002 0.000 1.174 87 D CA -0.093 53.916 54.000 0.014 0.000 0.866 87 D CB 1.055 41.860 40.800 0.007 0.000 1.127 87 D HN 0.598 nan 8.370 nan 0.000 0.467 88 L N 3.001 124.226 121.223 0.004 0.000 2.592 88 L HA 0.274 4.614 4.340 -0.000 0.000 0.227 88 L C 1.364 178.220 176.870 -0.022 0.000 1.127 88 L CA 0.261 55.089 54.840 -0.020 0.000 0.884 88 L CB -0.599 41.456 42.059 -0.007 0.000 1.065 88 L HN 0.694 nan 8.230 nan 0.000 0.457 89 G N 0.000 108.794 108.800 -0.010 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925