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 2x9u_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.645 176.600 0.074 0.000 0.988 3 K CA 0.000 56.352 56.287 0.108 0.000 0.838 3 K CB 0.000 32.538 32.500 0.063 0.000 1.064 4 V N 2.579 122.518 119.914 0.042 0.000 2.398 4 V HA 0.374 4.494 4.120 -0.000 0.000 0.286 4 V C -0.283 175.821 176.094 0.016 0.000 1.026 4 V CA -0.690 61.623 62.300 0.022 0.000 0.868 4 V CB 0.868 32.696 31.823 0.009 0.000 0.982 4 V HN 0.744 nan 8.190 nan 0.000 0.443 5 C N 6.391 125.690 119.300 -0.001 0.000 2.601 5 C HA 0.111 4.571 4.460 -0.000 0.000 0.405 5 C C 1.683 176.668 174.990 -0.008 0.000 1.441 5 C CA 0.286 59.296 59.018 -0.014 0.000 1.555 5 C CB -1.058 26.636 27.740 -0.077 0.000 2.450 5 C HN 1.042 nan 8.230 nan 0.000 0.614 6 E N 3.180 123.403 120.200 0.038 0.000 2.333 6 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 6 E C 1.136 177.776 176.600 0.066 0.000 1.007 6 E CA 1.115 57.558 56.400 0.072 0.000 0.845 6 E CB 0.180 29.970 29.700 0.150 0.000 0.766 6 E HN 0.810 nan 8.360 nan 0.000 0.507 7 I N -0.167 120.411 120.570 0.014 0.000 3.325 7 I HA -0.161 4.009 4.170 -0.000 0.000 0.237 7 I C 2.422 178.494 176.117 -0.075 0.000 1.068 7 I CA 0.965 62.260 61.300 -0.008 0.000 1.511 7 I CB -0.512 37.489 38.000 0.002 0.000 1.409 7 I HN -0.053 nan 8.210 nan 0.000 0.464 8 S N 0.468 116.012 115.700 -0.260 0.000 2.453 8 S HA 0.089 4.559 4.470 -0.000 0.000 0.231 8 S C 1.817 176.317 174.600 -0.167 0.000 1.005 8 S CA 0.787 58.785 58.200 -0.337 0.000 0.949 8 S CB -0.424 62.223 63.200 -0.922 0.000 0.774 8 S HN 0.765 nan 8.310 nan 0.000 0.510 9 G N 1.013 109.738 108.800 -0.126 0.000 2.157 9 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 9 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 9 G C -0.047 174.816 174.900 -0.061 0.000 0.979 9 G CA 0.164 45.225 45.100 -0.066 0.000 0.650 9 G HN 0.622 nan 8.290 nan 0.000 0.529 10 K N 0.801 121.148 120.400 -0.088 0.000 2.489 10 K HA 0.303 4.623 4.320 -0.000 0.000 0.278 10 K C 1.005 177.586 176.600 -0.032 0.000 1.000 10 K CA 0.619 56.871 56.287 -0.058 0.000 1.012 10 K CB 0.277 32.740 32.500 -0.062 0.000 0.903 10 K HN 0.703 nan 8.250 nan 0.000 0.485 11 R N 2.386 122.867 120.500 -0.032 0.000 2.837 11 R HA 0.482 4.822 4.340 -0.000 0.000 0.271 11 R C -2.898 173.362 176.300 -0.067 0.000 0.993 11 R CA -2.190 53.892 56.100 -0.032 0.000 0.931 11 R CB 0.844 31.127 30.300 -0.029 0.000 1.206 11 R HN 0.334 nan 8.270 nan 0.000 0.474 12 P HA 0.074 nan 4.420 nan 0.000 0.267 12 P C -0.211 176.970 177.300 -0.198 0.000 1.200 12 P CA -0.050 62.892 63.100 -0.264 0.000 0.772 12 P CB 0.762 32.115 31.700 -0.579 0.000 0.855 13 I N -0.209 120.248 120.570 -0.188 0.000 3.133 13 I HA 0.633 4.803 4.170 -0.000 0.000 0.311 13 I C -0.337 175.703 176.117 -0.129 0.000 1.072 13 I CA -1.652 59.574 61.300 -0.123 0.000 1.015 13 I CB 2.101 40.054 38.000 -0.078 0.000 1.233 13 I HN 0.067 nan 8.210 nan 0.000 0.473 14 V N 0.814 120.678 119.914 -0.083 0.000 2.439 14 V HA 0.910 5.029 4.120 -0.000 0.000 0.282 14 V C 0.142 176.208 176.094 -0.047 0.000 1.039 14 V CA -0.313 61.947 62.300 -0.066 0.000 0.913 14 V CB 0.259 32.054 31.823 -0.046 0.000 0.983 14 V HN 1.043 nan 8.190 nan 0.000 0.460 15 A N 3.673 126.470 122.820 -0.039 0.000 2.515 15 A HA 0.737 5.057 4.320 -0.000 0.000 0.298 15 A C -0.561 177.014 177.584 -0.014 0.000 1.059 15 A CA -0.866 51.156 52.037 -0.024 0.000 0.698 15 A CB 1.467 20.453 19.000 -0.023 0.000 1.289 15 A HN 0.758 nan 8.150 nan 0.000 0.404 16 N N 0.531 119.226 118.700 -0.009 0.000 2.515 16 N HA 0.427 5.167 4.740 -0.000 0.000 0.279 16 N C -0.526 174.984 175.510 0.000 0.000 1.164 16 N CA 0.058 53.106 53.050 -0.004 0.000 0.982 16 N CB 1.714 40.200 38.487 -0.003 0.000 1.170 16 N HN 0.553 nan 8.380 nan 0.000 0.474 17 S N 1.391 117.093 115.700 0.003 0.000 2.474 17 S HA 0.556 5.026 4.470 -0.000 0.000 0.321 17 S C -0.490 174.113 174.600 0.005 0.000 1.080 17 S CA -0.718 57.485 58.200 0.006 0.000 1.106 17 S CB -0.151 63.054 63.200 0.010 0.000 0.984 17 S HN 0.353 nan 8.310 nan 0.000 0.464 18 I N 4.483 125.056 120.570 0.004 0.000 2.404 18 I HA 0.410 4.580 4.170 -0.000 0.000 0.293 18 I C -0.441 175.678 176.117 0.004 0.000 0.992 18 I CA -0.713 60.590 61.300 0.004 0.000 1.149 18 I CB 1.761 39.762 38.000 0.003 0.000 1.315 18 I HN 0.444 nan 8.210 nan 0.000 0.446 19 Q N 6.846 126.648 119.800 0.004 0.000 2.307 19 Q HA 0.579 4.919 4.340 -0.000 0.000 0.262 19 Q C -0.783 175.219 176.000 0.003 0.000 0.961 19 Q CA -0.473 55.332 55.803 0.004 0.000 0.882 19 Q CB 2.401 31.142 28.738 0.004 0.000 1.264 19 Q HN 0.591 nan 8.270 nan 0.000 0.446 20 R N 1.355 121.857 120.500 0.003 0.000 2.912 20 R HA 0.747 5.087 4.340 -0.000 0.000 0.262 20 R C -0.142 176.159 176.300 0.003 0.000 1.057 20 R CA -0.967 55.134 56.100 0.003 0.000 0.981 20 R CB 2.166 32.468 30.300 0.003 0.000 1.201 20 R HN 0.433 nan 8.270 nan 0.000 0.484 21 R N -0.382 120.119 120.500 0.002 0.000 2.739 21 R HA 0.664 5.004 4.340 -0.000 0.000 0.271 21 R C -0.748 175.554 176.300 0.002 0.000 1.010 21 R CA -0.730 55.372 56.100 0.002 0.000 0.897 21 R CB 2.461 32.762 30.300 0.002 0.000 1.236 21 R HN 0.908 nan 8.270 nan 0.000 0.466 22 G N 1.273 110.074 108.800 0.002 0.000 2.570 22 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 22 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 22 G C -1.332 173.569 174.900 0.002 0.000 1.257 22 G CA -0.906 44.195 45.100 0.002 0.000 0.846 22 G HN 0.459 nan 8.290 nan 0.000 0.627 23 K N 1.024 121.425 120.400 0.001 0.000 2.231 23 K HA 0.604 4.924 4.320 -0.000 0.000 0.275 23 K C 1.008 177.609 176.600 0.001 0.000 1.105 23 K CA 0.206 56.494 56.287 0.001 0.000 0.931 23 K CB 0.276 32.776 32.500 0.001 0.000 1.296 23 K HN 1.631 nan 8.250 nan 0.000 0.446 24 A N 3.678 126.499 122.820 0.001 0.000 2.608 24 A HA -0.183 4.137 4.320 -0.000 0.000 0.247 24 A C 1.180 178.765 177.584 0.001 0.000 0.972 24 A CA 0.742 52.780 52.037 0.001 0.000 0.838 24 A CB 0.023 19.024 19.000 0.001 0.000 0.856 24 A HN 0.991 nan 8.150 nan 0.000 0.478 25 K N 1.914 122.315 120.400 0.001 0.000 2.113 25 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 25 K C 2.123 178.724 176.600 0.001 0.000 1.047 25 K CA 2.033 58.320 56.287 0.001 0.000 0.928 25 K CB -0.131 32.369 32.500 0.001 0.000 0.716 25 K HN 0.780 nan 8.250 nan 0.000 0.446 26 R N 0.514 121.015 120.500 0.001 0.000 2.133 26 R HA -0.231 4.109 4.340 -0.000 0.000 0.247 26 R C 1.280 177.581 176.300 0.001 0.000 1.151 26 R CA 2.202 58.303 56.100 0.001 0.000 0.971 26 R CB -0.068 30.232 30.300 0.001 0.000 0.866 26 R HN 0.585 nan 8.270 nan 0.000 0.447 27 E N -2.350 117.851 120.200 0.001 0.000 3.770 27 E HA 0.246 4.596 4.350 -0.000 0.000 0.331 27 E C 1.711 178.312 176.600 0.001 0.000 0.714 27 E CA -0.119 56.281 56.400 0.001 0.000 1.547 27 E CB -0.756 28.945 29.700 0.001 0.000 2.420 27 E HN 0.054 nan 8.360 nan 0.000 0.501 28 G N 0.371 109.171 108.800 0.001 0.000 2.777 28 G HA2 0.103 4.063 3.960 -0.000 0.000 0.217 28 G HA3 0.103 4.063 3.960 -0.000 0.000 0.217 28 G C 0.729 175.629 174.900 0.001 0.000 1.295 28 G CA 1.528 46.629 45.100 0.001 0.000 0.800 28 G HN 0.786 nan 8.290 nan 0.000 0.637 29 G N -3.625 105.176 108.800 0.001 0.000 2.360 29 G HA2 0.451 4.410 3.960 -0.000 0.000 0.276 29 G HA3 0.451 4.410 3.960 -0.000 0.000 0.276 29 G C 0.666 175.567 174.900 0.001 0.000 1.256 29 G CA 1.138 46.238 45.100 0.001 0.000 0.890 29 G HN 1.496 nan 8.290 nan 0.000 0.486 30 V N -1.703 118.211 119.914 0.001 0.000 0.572 30 V HA 0.050 4.170 4.120 -0.000 0.000 0.092 30 V C 2.215 178.310 176.094 0.001 0.000 1.935 30 V CA 2.898 65.199 62.300 0.001 0.000 3.442 30 V CB -1.922 29.902 31.823 0.001 0.000 0.733 30 V HN 3.019 nan 8.190 nan 0.000 0.760 31 G N -0.318 108.482 108.800 0.001 0.000 2.325 31 G HA2 0.414 4.374 3.960 -0.000 0.000 0.285 31 G HA3 0.414 4.374 3.960 -0.000 0.000 0.285 31 G C -1.519 173.382 174.900 0.001 0.000 1.303 31 G CA -0.225 44.876 45.100 0.001 0.000 0.970 31 G HN 0.666 nan 8.290 nan 0.000 0.490 32 K N 0.619 121.020 120.400 0.001 0.000 2.324 32 K HA 0.572 4.892 4.320 -0.000 0.000 0.253 32 K C -0.716 175.885 176.600 0.001 0.000 0.932 32 K CA -0.810 55.478 56.287 0.001 0.000 0.799 32 K CB 2.151 34.652 32.500 0.002 0.000 1.154 32 K HN 0.467 nan 8.250 nan 0.000 0.425 33 K N 1.633 122.033 120.400 0.002 0.000 2.221 33 K HA 0.327 4.647 4.320 -0.000 0.000 0.258 33 K C -0.331 176.270 176.600 0.002 0.000 0.944 33 K CA -0.678 55.610 56.287 0.002 0.000 0.823 33 K CB 1.711 34.212 32.500 0.001 0.000 1.113 33 K HN 0.384 nan 8.250 nan 0.000 0.431 34 T N 1.687 116.242 114.554 0.002 0.000 2.729 34 T HA 0.046 4.396 4.350 -0.000 0.000 0.296 34 T C 1.311 176.012 174.700 0.002 0.000 0.928 34 T CA 0.150 62.251 62.100 0.002 0.000 1.045 34 T CB 0.677 69.546 68.868 0.002 0.000 0.902 34 T HN 0.639 nan 8.240 nan 0.000 0.500 35 T N 2.082 116.638 114.554 0.002 0.000 3.054 35 T HA 0.384 4.734 4.350 -0.000 0.000 0.259 35 T C 0.788 175.490 174.700 0.003 0.000 1.092 35 T CA 0.544 62.645 62.100 0.002 0.000 1.121 35 T CB -0.067 68.802 68.868 0.003 0.000 0.912 35 T HN 0.738 nan 8.240 nan 0.000 0.489 36 G N 0.180 108.982 108.800 0.003 0.000 2.632 36 G HA2 0.596 4.556 3.960 -0.000 0.000 0.292 36 G HA3 0.596 4.556 3.960 -0.000 0.000 0.292 36 G C -2.017 172.884 174.900 0.003 0.000 1.465 36 G CA -0.824 44.278 45.100 0.003 0.000 0.824 36 G HN 0.368 nan 8.290 nan 0.000 0.509 37 I N 0.950 121.522 120.570 0.003 0.000 2.649 37 I HA 0.509 4.679 4.170 -0.000 0.000 0.289 37 I C -0.424 175.695 176.117 0.003 0.000 1.222 37 I CA -0.817 60.484 61.300 0.003 0.000 1.046 37 I CB 2.400 40.401 38.000 0.001 0.000 1.272 37 I HN 0.719 nan 8.210 nan 0.000 0.425 38 S N 3.756 119.458 115.700 0.003 0.000 2.564 38 S HA 0.647 5.117 4.470 -0.000 0.000 0.274 38 S C -0.998 173.604 174.600 0.003 0.000 1.124 38 S CA -1.155 57.048 58.200 0.004 0.000 0.869 38 S CB 2.323 65.527 63.200 0.007 0.000 1.105 38 S HN 0.514 nan 8.310 nan 0.000 0.472 39 K N 0.760 121.161 120.400 0.002 0.000 2.237 39 K HA 0.653 4.973 4.320 -0.000 0.000 0.270 39 K C -0.051 176.550 176.600 0.003 0.000 1.015 39 K CA -0.400 55.886 56.287 -0.001 0.000 0.949 39 K CB 0.554 33.052 32.500 -0.005 0.000 0.976 39 K HN 0.762 nan 8.250 nan 0.000 0.472 40 R N 0.464 120.963 120.500 -0.001 0.000 2.766 40 R HA 0.488 4.828 4.340 -0.000 0.000 0.270 40 R C -1.168 175.122 176.300 -0.017 0.000 1.035 40 R CA -1.076 55.029 56.100 0.009 0.000 0.911 40 R CB 0.735 31.048 30.300 0.021 0.000 1.243 40 R HN 0.390 nan 8.270 nan 0.000 0.460 41 R N 0.216 120.707 120.500 -0.015 0.000 2.787 41 R HA 0.472 4.812 4.340 -0.000 0.000 0.271 41 R C -0.726 175.500 176.300 -0.124 0.000 0.993 41 R CA -1.064 54.955 56.100 -0.135 0.000 0.993 41 R CB 1.894 32.022 30.300 -0.286 0.000 1.155 41 R HN 0.555 nan 8.270 nan 0.000 0.486 42 Q N 2.003 121.670 119.800 -0.222 0.000 2.327 42 Q HA 0.286 4.626 4.340 -0.000 0.000 0.270 42 Q C -1.296 174.563 176.000 -0.236 0.000 1.022 42 Q CA -0.493 55.245 55.803 -0.109 0.000 0.773 42 Q CB 1.857 30.562 28.738 -0.055 0.000 1.251 42 Q HN 0.461 nan 8.270 nan 0.000 0.457 43 Y N 1.671 121.974 120.300 0.006 0.000 2.354 43 Y HA 0.375 4.925 4.550 -0.000 0.000 0.322 43 Y C -1.748 174.156 175.900 0.008 0.000 1.253 43 Y CA -1.886 56.217 58.100 0.006 0.000 1.272 43 Y CB 0.384 38.848 38.460 0.006 0.000 1.255 43 Y HN 0.468 nan 8.280 nan 0.000 0.500 44 P HA 0.171 nan 4.420 nan 0.000 0.279 44 P C -0.911 176.453 177.300 0.107 0.000 1.252 44 P CA -0.799 62.355 63.100 0.089 0.000 0.811 44 P CB 0.576 32.308 31.700 0.055 0.000 1.035 45 N N 1.259 120.007 118.700 0.080 0.000 3.254 45 N HA 0.100 4.840 4.740 -0.000 0.000 0.308 45 N C -0.599 174.949 175.510 0.063 0.000 1.281 45 N CA -0.368 52.724 53.050 0.070 0.000 1.212 45 N CB -0.501 38.022 38.487 0.061 0.000 1.478 45 N HN 0.188 nan 8.380 nan 0.000 0.548 46 L N 1.595 122.857 121.223 0.064 0.000 2.461 46 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 46 L C 0.367 177.267 176.870 0.049 0.000 1.197 46 L CA 0.837 55.711 54.840 0.056 0.000 0.836 46 L CB 0.801 42.892 42.059 0.055 0.000 1.105 46 L HN 0.426 nan 8.230 nan 0.000 0.477 47 Q N 1.139 120.973 119.800 0.056 0.000 2.534 47 Q HA 0.435 4.775 4.340 -0.000 0.000 0.290 47 Q C -1.169 174.871 176.000 0.067 0.000 0.991 47 Q CA -1.098 54.738 55.803 0.055 0.000 0.783 47 Q CB 2.047 30.820 28.738 0.059 0.000 1.470 47 Q HN 0.325 nan 8.270 nan 0.000 0.406 48 K N 0.192 120.630 120.400 0.064 0.000 2.130 48 K HA 0.642 4.962 4.320 -0.000 0.000 0.268 48 K C -0.669 175.987 176.600 0.094 0.000 0.983 48 K CA -0.474 55.858 56.287 0.075 0.000 0.893 48 K CB 1.350 33.882 32.500 0.053 0.000 1.066 48 K HN 0.202 nan 8.250 nan 0.000 0.450 49 V N 3.437 123.424 119.914 0.121 0.000 2.398 49 V HA 0.325 4.445 4.120 -0.000 0.000 0.282 49 V C -0.406 175.761 176.094 0.122 0.000 1.014 49 V CA -0.858 61.507 62.300 0.109 0.000 0.838 49 V CB 0.937 32.791 31.823 0.051 0.000 1.018 49 V HN 0.623 nan 8.190 nan 0.000 0.432 50 R N 2.485 123.036 120.500 0.084 0.000 2.357 50 R HA 0.784 5.124 4.340 -0.000 0.000 0.296 50 R C -0.714 175.610 176.300 0.040 0.000 1.052 50 R CA -0.348 55.791 56.100 0.067 0.000 0.988 50 R CB 2.050 32.380 30.300 0.050 0.000 1.025 50 R HN 0.479 nan 8.270 nan 0.000 0.469 51 V N 2.769 122.705 119.914 0.037 0.000 3.120 51 V HA 0.277 4.397 4.120 -0.000 0.000 0.303 51 V C 0.313 176.426 176.094 0.032 0.000 1.238 51 V CA -0.805 61.495 62.300 0.001 0.000 1.008 51 V CB 2.173 33.910 31.823 -0.145 0.000 1.064 51 V HN 0.729 nan 8.190 nan 0.000 0.434 52 R N 2.103 122.623 120.500 0.033 0.000 2.082 52 R HA 0.119 4.459 4.340 -0.000 0.000 0.228 52 R C 0.513 176.832 176.300 0.031 0.000 1.140 52 R CA 1.670 57.789 56.100 0.032 0.000 0.920 52 R CB -0.708 29.613 30.300 0.034 0.000 0.828 52 R HN 1.094 nan 8.270 nan 0.000 0.430 53 V N 1.382 121.316 119.914 0.032 0.000 4.156 53 V HA -0.255 3.865 4.120 -0.000 0.000 0.472 53 V C 0.746 176.855 176.094 0.025 0.000 0.683 53 V CA 0.762 63.082 62.300 0.033 0.000 1.888 53 V CB -1.932 29.921 31.823 0.051 0.000 2.269 53 V HN 0.891 nan 8.190 nan 0.000 0.499 54 A N 3.548 126.381 122.820 0.021 0.000 6.082 54 A HA -0.020 4.300 4.320 -0.000 0.000 0.269 54 A C 1.693 179.285 177.584 0.013 0.000 2.078 54 A CA 1.552 53.598 52.037 0.016 0.000 0.711 54 A CB -1.626 17.383 19.000 0.013 0.000 1.114 54 A HN 2.431 nan 8.150 nan 0.000 0.371 55 G N -1.896 106.909 108.800 0.009 0.000 2.404 55 G HA2 0.192 4.152 3.960 -0.000 0.000 0.215 55 G HA3 0.192 4.152 3.960 -0.000 0.000 0.215 55 G C 0.733 175.636 174.900 0.004 0.000 1.174 55 G CA 1.640 46.744 45.100 0.006 0.000 0.780 55 G HN 0.938 nan 8.290 nan 0.000 0.537 56 Q N 0.168 119.968 119.800 0.000 0.000 2.584 56 Q HA 0.209 4.549 4.340 -0.000 0.000 0.218 56 Q C 1.148 177.146 176.000 -0.003 0.000 1.079 56 Q CA -0.371 55.428 55.803 -0.006 0.000 1.008 56 Q CB 0.506 29.236 28.738 -0.014 0.000 1.267 56 Q HN 0.236 nan 8.270 nan 0.000 0.586 57 E N 0.426 120.619 120.200 -0.011 0.000 2.044 57 E HA 0.171 4.521 4.350 -0.000 0.000 0.209 57 E C 0.310 176.902 176.600 -0.012 0.000 0.917 57 E CA -0.106 56.290 56.400 -0.007 0.000 0.963 57 E CB 0.157 29.849 29.700 -0.014 0.000 0.919 57 E HN 0.571 nan 8.360 nan 0.000 0.528 58 I N -0.105 120.438 120.570 -0.045 0.000 7.607 58 I HA -0.198 3.972 4.170 -0.000 0.000 0.300 58 I C -1.125 174.945 176.117 -0.079 0.000 1.843 58 I CA 0.569 61.806 61.300 -0.105 0.000 2.037 58 I CB -0.631 37.325 38.000 -0.074 0.000 3.682 58 I HN 0.566 nan 8.210 nan 0.000 0.169 59 T N 4.713 119.135 114.554 -0.219 0.000 2.883 59 T HA 0.833 5.183 4.350 -0.000 0.000 0.301 59 T C -0.980 173.573 174.700 -0.246 0.000 1.158 59 T CA -0.694 61.370 62.100 -0.060 0.000 1.007 59 T CB 1.867 70.719 68.868 -0.027 0.000 1.186 59 T HN 0.440 nan 8.240 nan 0.000 0.499 60 F N 0.309 120.235 119.950 -0.040 0.000 2.556 60 F HA 0.604 5.131 4.527 -0.000 0.000 0.314 60 F C 0.585 176.377 175.800 -0.014 0.000 1.106 60 F CA -1.374 56.608 58.000 -0.029 0.000 0.911 60 F CB 2.124 41.101 39.000 -0.038 0.000 1.190 60 F HN 0.224 nan 8.300 nan 0.000 0.448 61 R N 2.548 123.147 120.500 0.164 0.000 2.235 61 R HA 0.439 4.778 4.340 -0.000 0.000 0.338 61 R C -0.987 175.382 176.300 0.115 0.000 1.087 61 R CA -0.286 55.876 56.100 0.103 0.000 0.948 61 R CB 1.168 31.502 30.300 0.057 0.000 1.099 61 R HN 0.517 nan 8.270 nan 0.000 0.483 62 V N 1.570 121.549 119.914 0.107 0.000 2.864 62 V HA 0.625 4.745 4.120 -0.000 0.000 0.314 62 V C -0.488 175.645 176.094 0.065 0.000 1.073 62 V CA -0.960 61.387 62.300 0.078 0.000 0.956 62 V CB 2.145 34.009 31.823 0.069 0.000 1.023 62 V HN 0.799 nan 8.190 nan 0.000 0.435 63 A N 4.372 127.219 122.820 0.044 0.000 2.451 63 A HA 0.574 4.894 4.320 -0.000 0.000 0.266 63 A C 1.513 179.163 177.584 0.110 0.000 1.119 63 A CA 0.472 52.546 52.037 0.061 0.000 0.786 63 A CB 0.435 19.446 19.000 0.018 0.000 1.061 63 A HN 1.904 nan 8.150 nan 0.000 0.503 64 A N 2.879 125.754 122.820 0.092 0.000 1.971 64 A HA -0.235 4.085 4.320 -0.000 0.000 0.222 64 A C 2.447 180.091 177.584 0.100 0.000 1.182 64 A CA 2.759 54.848 52.037 0.087 0.000 0.649 64 A CB -1.144 17.895 19.000 0.065 0.000 0.818 64 A HN 1.772 nan 8.150 nan 0.000 0.458 65 S N -1.231 114.551 115.700 0.136 0.000 2.419 65 S HA -0.202 4.268 4.470 -0.000 0.000 0.235 65 S C 1.363 176.012 174.600 0.083 0.000 1.019 65 S CA 1.640 59.917 58.200 0.128 0.000 0.982 65 S CB -0.582 62.731 63.200 0.188 0.000 0.789 65 S HN 0.729 nan 8.310 nan 0.000 0.490 66 H N 0.018 119.096 119.070 0.013 0.000 2.594 66 H HA 0.492 5.048 4.556 -0.000 0.000 0.279 66 H C 1.437 176.766 175.328 0.002 0.000 1.042 66 H CA -0.466 55.585 56.048 0.004 0.000 1.177 66 H CB -0.235 29.526 29.762 -0.002 0.000 1.524 66 H HN 0.294 nan 8.280 nan 0.000 0.537 67 I N 1.795 122.434 120.570 0.114 0.000 2.143 67 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 67 I C -0.393 175.792 176.117 0.113 0.000 1.068 67 I CA 1.452 62.814 61.300 0.103 0.000 1.326 67 I CB -1.074 36.993 38.000 0.112 0.000 1.028 67 I HN 0.278 nan 8.210 nan 0.000 0.412 68 P HA -0.235 nan 4.420 nan 0.000 0.215 68 P C 1.406 178.734 177.300 0.046 0.000 1.157 68 P CA 1.691 64.831 63.100 0.067 0.000 0.874 68 P CB -0.152 31.547 31.700 -0.001 0.000 0.790 69 K N -0.017 120.387 120.400 0.006 0.000 2.520 69 K HA -0.067 4.253 4.320 -0.000 0.000 0.197 69 K C 1.593 178.147 176.600 -0.078 0.000 1.044 69 K CA 0.770 57.049 56.287 -0.014 0.000 0.938 69 K CB -0.752 31.765 32.500 0.029 0.000 0.767 69 K HN 0.006 nan 8.250 nan 0.000 0.481 70 V N -0.800 119.043 119.914 -0.119 0.000 2.492 70 V HA -0.093 4.027 4.120 -0.000 0.000 0.241 70 V C 1.468 177.373 176.094 -0.316 0.000 1.041 70 V CA 1.002 63.087 62.300 -0.358 0.000 1.057 70 V CB -0.580 30.950 31.823 -0.489 0.000 0.711 70 V HN 0.168 nan 8.190 nan 0.000 0.468 71 Y N 0.811 121.027 120.300 -0.140 0.000 2.200 71 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 71 Y C 2.772 178.631 175.900 -0.068 0.000 1.137 71 Y CA 1.829 59.877 58.100 -0.087 0.000 1.163 71 Y CB -0.149 38.279 38.460 -0.055 0.000 0.988 71 Y HN 0.222 nan 8.280 nan 0.000 0.518 72 E N 0.598 120.849 120.200 0.086 0.000 2.110 72 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 72 E C 2.126 178.726 176.600 -0.001 0.000 0.988 72 E CA 1.123 57.545 56.400 0.036 0.000 0.804 72 E CB -0.355 29.355 29.700 0.017 0.000 0.745 72 E HN 0.421 nan 8.360 nan 0.000 0.458 73 L N 0.826 122.023 121.223 -0.042 0.000 2.131 73 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 73 L C 2.429 179.273 176.870 -0.045 0.000 1.092 73 L CA 1.109 55.915 54.840 -0.056 0.000 0.759 73 L CB -0.523 41.469 42.059 -0.112 0.000 0.903 73 L HN -0.026 nan 8.230 nan 0.000 0.435 74 V N -0.525 119.351 119.914 -0.064 0.000 2.490 74 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 74 V C 2.611 178.708 176.094 0.005 0.000 1.061 74 V CA 1.701 63.982 62.300 -0.032 0.000 1.064 74 V CB -0.477 31.317 31.823 -0.050 0.000 0.670 74 V HN 0.486 nan 8.190 nan 0.000 0.461 75 E N 0.788 120.996 120.200 0.014 0.000 2.051 75 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 75 E C 2.314 178.923 176.600 0.014 0.000 0.991 75 E CA 1.352 57.764 56.400 0.020 0.000 0.799 75 E CB -0.234 29.480 29.700 0.024 0.000 0.748 75 E HN 0.474 nan 8.360 nan 0.000 0.449 76 R N -0.176 120.329 120.500 0.009 0.000 2.328 76 R HA 0.051 4.391 4.340 -0.000 0.000 0.207 76 R C 1.706 178.013 176.300 0.013 0.000 1.056 76 R CA 0.692 56.797 56.100 0.009 0.000 1.016 76 R CB -0.086 30.218 30.300 0.006 0.000 0.872 76 R HN 0.119 nan 8.270 nan 0.000 0.471 77 A N 1.051 123.880 122.820 0.015 0.000 2.208 77 A HA -0.021 4.299 4.320 -0.000 0.000 0.209 77 A C 1.670 179.266 177.584 0.019 0.000 1.161 77 A CA 0.544 52.594 52.037 0.021 0.000 0.782 77 A CB 0.039 19.056 19.000 0.027 0.000 0.816 77 A HN 0.154 nan 8.150 nan 0.000 0.477 78 K N -0.542 119.868 120.400 0.017 0.000 2.098 78 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 78 K C 1.654 178.262 176.600 0.013 0.000 1.051 78 K CA 0.826 57.123 56.287 0.016 0.000 0.957 78 K CB -0.222 32.288 32.500 0.015 0.000 0.738 78 K HN 0.390 nan 8.250 nan 0.000 0.447 79 G N 1.697 110.505 108.800 0.012 0.000 3.229 79 G HA2 0.011 3.971 3.960 -0.000 0.000 0.214 79 G HA3 0.011 3.971 3.960 -0.000 0.000 0.214 79 G C 0.012 174.918 174.900 0.011 0.000 1.256 79 G CA 0.135 45.241 45.100 0.010 0.000 1.042 79 G HN 0.044 nan 8.290 nan 0.000 0.497 80 L N -0.816 120.415 121.223 0.012 0.000 2.370 80 L HA 0.507 4.847 4.340 -0.000 0.000 0.266 80 L C -0.247 176.630 176.870 0.011 0.000 1.002 80 L CA -1.101 53.746 54.840 0.012 0.000 0.818 80 L CB 2.550 44.618 42.059 0.014 0.000 1.325 80 L HN -0.088 nan 8.230 nan 0.000 0.418 81 K N 5.319 125.724 120.400 0.009 0.000 2.229 81 K HA 0.334 4.654 4.320 -0.000 0.000 0.247 81 K C -0.664 175.941 176.600 0.008 0.000 1.117 81 K CA -0.348 55.944 56.287 0.008 0.000 1.036 81 K CB -0.118 32.386 32.500 0.006 0.000 1.654 81 K HN 0.561 nan 8.250 nan 0.000 0.405 82 L N 0.513 121.741 121.223 0.009 0.000 2.732 82 L HA 0.552 4.892 4.340 -0.000 0.000 0.246 82 L C -1.285 175.589 176.870 0.007 0.000 1.407 82 L CA -0.959 53.886 54.840 0.008 0.000 0.861 82 L CB 0.549 42.615 42.059 0.011 0.000 1.161 82 L HN 0.114 nan 8.230 nan 0.000 0.510 83 E N 1.152 121.355 120.200 0.005 0.000 2.195 83 E HA 0.862 5.212 4.350 -0.000 0.000 0.271 83 E C 0.124 176.725 176.600 0.002 0.000 0.923 83 E CA -0.340 56.063 56.400 0.004 0.000 0.790 83 E CB 2.034 31.737 29.700 0.005 0.000 1.155 83 E HN 0.557 nan 8.360 nan 0.000 0.402 84 G N 2.413 111.214 108.800 0.001 0.000 2.594 84 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.422 84 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.422 84 G C -0.613 174.285 174.900 -0.003 0.000 1.190 84 G CA -1.146 43.953 45.100 -0.001 0.000 1.234 84 G HN 0.494 nan 8.290 nan 0.000 0.584 85 L N 0.764 121.984 121.223 -0.004 0.000 4.355 85 L HA -0.100 4.240 4.340 -0.000 0.000 0.532 85 L C 1.021 177.885 176.870 -0.010 0.000 0.971 85 L CA 1.597 56.433 54.840 -0.007 0.000 0.563 85 L CB -0.353 41.702 42.059 -0.006 0.000 0.785 85 L HN 1.525 nan 8.230 nan 0.000 1.040 86 S N 0.662 116.354 115.700 -0.013 0.000 3.895 86 S HA 0.104 4.574 4.470 -0.000 0.000 0.096 86 S C -1.337 173.247 174.600 -0.025 0.000 0.858 86 S CA -0.324 57.866 58.200 -0.017 0.000 0.827 86 S CB 0.095 63.287 63.200 -0.013 0.000 1.078 86 S HN 0.512 nan 8.310 nan 0.000 0.717 87 P HA -0.248 nan 4.420 nan 0.000 0.217 87 P C 1.257 178.518 177.300 -0.066 0.000 1.158 87 P CA 1.481 64.553 63.100 -0.047 0.000 0.887 87 P CB 0.035 31.706 31.700 -0.048 0.000 0.792 88 K N -0.424 119.940 120.400 -0.060 0.000 2.280 88 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 88 K C 2.122 178.689 176.600 -0.056 0.000 1.047 88 K CA 1.163 57.409 56.287 -0.068 0.000 0.942 88 K CB -0.026 32.441 32.500 -0.053 0.000 0.739 88 K HN 0.343 nan 8.250 nan 0.000 0.457 89 E N 0.226 120.402 120.200 -0.040 0.000 2.102 89 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 89 E C 1.898 178.485 176.600 -0.022 0.000 0.971 89 E CA 0.232 56.616 56.400 -0.027 0.000 0.821 89 E CB 0.124 29.813 29.700 -0.018 0.000 0.777 89 E HN 0.114 nan 8.360 nan 0.000 0.460 90 I N 2.157 122.713 120.570 -0.023 0.000 2.194 90 I HA -0.304 3.866 4.170 -0.000 0.000 0.246 90 I C 2.431 178.544 176.117 -0.006 0.000 1.093 90 I CA 1.634 62.928 61.300 -0.010 0.000 1.355 90 I CB -0.821 37.172 38.000 -0.012 0.000 1.046 90 I HN 0.105 nan 8.210 nan 0.000 0.413 91 K N 1.151 121.519 120.400 -0.053 0.000 2.044 91 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 91 K C 2.130 178.710 176.600 -0.033 0.000 1.049 91 K CA 1.161 57.393 56.287 -0.092 0.000 0.945 91 K CB -0.003 32.343 32.500 -0.256 0.000 0.724 91 K HN -0.116 nan 8.250 nan 0.000 0.440 92 K N 1.315 121.691 120.400 -0.040 0.000 2.281 92 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 92 K C 1.729 178.332 176.600 0.006 0.000 1.046 92 K CA 1.395 57.671 56.287 -0.018 0.000 0.938 92 K CB 0.035 32.522 32.500 -0.022 0.000 0.737 92 K HN 0.191 nan 8.250 nan 0.000 0.458 93 E N 0.110 120.318 120.200 0.013 0.000 2.122 93 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 93 E C 0.055 176.681 176.600 0.042 0.000 0.977 93 E CA 0.211 56.625 56.400 0.023 0.000 0.820 93 E CB -0.034 29.678 29.700 0.019 0.000 0.770 93 E HN 0.297 nan 8.360 nan 0.000 0.462 94 L N 3.063 124.328 121.223 0.071 0.000 2.654 94 L HA -0.131 4.209 4.340 -0.000 0.000 0.271 94 L C 1.707 178.624 176.870 0.079 0.000 1.169 94 L CA -0.084 54.812 54.840 0.093 0.000 0.947 94 L CB 0.107 42.272 42.059 0.178 0.000 1.232 94 L HN 0.178 nan 8.230 nan 0.000 0.486 95 L N 1.611 122.864 121.223 0.050 0.000 3.416 95 L HA -0.467 3.873 4.340 -0.000 0.000 0.064 95 L C 0.649 177.542 176.870 0.037 0.000 4.443 95 L CA 2.911 57.774 54.840 0.038 0.000 0.473 95 L CB -1.262 40.818 42.059 0.036 0.000 3.550 95 L HN 0.969 nan 8.230 nan 0.000 0.667 96 K N 0.000 120.428 120.400 0.046 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543