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 3kno_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 0.000 176.630 176.600 0.049 0.000 0.988 3 K CA 0.000 56.311 56.287 0.041 0.000 0.838 3 K CB 0.000 32.508 32.500 0.013 0.000 1.064 4 V N 1.444 121.376 119.914 0.030 0.000 2.483 4 V HA 0.461 4.581 4.120 0.000 0.000 0.295 4 V C -0.370 175.731 176.094 0.012 0.000 1.035 4 V CA -0.649 61.663 62.300 0.020 0.000 0.896 4 V CB 1.220 33.052 31.823 0.015 0.000 0.986 4 V HN 0.795 nan 8.190 nan 0.000 0.447 5 C N 6.156 125.453 119.300 -0.005 0.000 2.657 5 C HA 0.206 4.666 4.460 0.000 0.000 0.404 5 C C 1.716 176.704 174.990 -0.004 0.000 1.369 5 C CA 0.101 59.109 59.018 -0.017 0.000 1.665 5 C CB -1.016 26.676 27.740 -0.079 0.000 2.453 5 C HN 1.070 nan 8.230 nan 0.000 0.599 6 E N 2.912 123.137 120.200 0.040 0.000 2.187 6 E HA -0.226 4.124 4.350 0.000 0.000 0.199 6 E C 1.175 177.815 176.600 0.065 0.000 1.004 6 E CA 1.666 58.116 56.400 0.083 0.000 0.813 6 E CB 0.109 29.921 29.700 0.187 0.000 0.736 6 E HN 0.836 nan 8.360 nan 0.000 0.468 7 I N -0.331 120.247 120.570 0.013 0.000 3.098 7 I HA -0.156 4.014 4.170 0.000 0.000 0.241 7 I C 2.402 178.487 176.117 -0.054 0.000 1.081 7 I CA 0.858 62.150 61.300 -0.012 0.000 1.487 7 I CB -0.517 37.474 38.000 -0.016 0.000 1.366 7 I HN -0.057 nan 8.210 nan 0.000 0.463 8 S N 1.054 116.637 115.700 -0.195 0.000 2.469 8 S HA -0.018 4.452 4.470 0.000 0.000 0.238 8 S C 1.835 176.347 174.600 -0.147 0.000 0.998 8 S CA 0.620 58.637 58.200 -0.305 0.000 0.957 8 S CB -1.101 61.573 63.200 -0.877 0.000 0.764 8 S HN 0.726 nan 8.310 nan 0.000 0.514 9 G N 1.312 110.055 108.800 -0.095 0.000 2.283 9 G HA2 -0.302 3.658 3.960 0.000 0.000 0.280 9 G HA3 -0.302 3.658 3.960 0.000 0.000 0.280 9 G C -0.025 174.845 174.900 -0.051 0.000 1.029 9 G CA 0.631 45.702 45.100 -0.048 0.000 0.840 9 G HN 0.640 nan 8.290 nan 0.000 0.505 10 K N -0.241 120.112 120.400 -0.079 0.000 2.107 10 K HA 0.695 5.015 4.320 0.000 0.000 0.251 10 K C 0.886 177.474 176.600 -0.021 0.000 1.012 10 K CA -0.215 56.039 56.287 -0.055 0.000 0.920 10 K CB 0.590 33.045 32.500 -0.076 0.000 1.033 10 K HN 0.598 nan 8.250 nan 0.000 0.478 11 R N 0.123 120.620 120.500 -0.006 0.000 2.664 11 R HA 0.267 4.607 4.340 0.000 0.000 0.266 11 R C -3.119 173.187 176.300 0.011 0.000 1.046 11 R CA -2.010 54.099 56.100 0.016 0.000 0.885 11 R CB 0.364 30.673 30.300 0.014 0.000 1.254 11 R HN 0.412 nan 8.270 nan 0.000 0.465 12 P HA -0.042 nan 4.420 nan 0.000 0.261 12 P C -0.176 177.077 177.300 -0.079 0.000 1.165 12 P CA 0.483 63.555 63.100 -0.047 0.000 0.759 12 P CB 0.374 32.072 31.700 -0.003 0.000 0.772 13 I N 0.592 121.092 120.570 -0.116 0.000 2.474 13 I HA 0.462 4.632 4.170 0.000 0.000 0.294 13 I C -0.204 175.844 176.117 -0.116 0.000 1.005 13 I CA -1.511 59.737 61.300 -0.087 0.000 1.113 13 I CB 2.045 40.010 38.000 -0.059 0.000 1.289 13 I HN -0.054 nan 8.210 nan 0.000 0.436 14 V N 5.061 124.923 119.914 -0.087 0.000 2.924 14 V HA 0.698 4.818 4.120 0.000 0.000 0.305 14 V C 0.715 176.767 176.094 -0.070 0.000 1.073 14 V CA 0.433 62.681 62.300 -0.086 0.000 1.098 14 V CB 0.901 32.691 31.823 -0.056 0.000 1.000 14 V HN 1.050 nan 8.190 nan 0.000 0.484 15 A N 3.867 126.646 122.820 -0.068 0.000 2.599 15 A HA 0.671 4.991 4.320 0.000 0.000 0.290 15 A C -0.849 176.710 177.584 -0.041 0.000 1.101 15 A CA -0.850 51.157 52.037 -0.050 0.000 0.674 15 A CB 1.390 20.357 19.000 -0.055 0.000 1.277 15 A HN 0.652 nan 8.150 nan 0.000 0.419 16 N N 0.089 118.772 118.700 -0.029 0.000 2.478 16 N HA 0.609 5.349 4.740 0.000 0.000 0.275 16 N C -0.653 174.846 175.510 -0.019 0.000 1.221 16 N CA -0.030 53.006 53.050 -0.023 0.000 0.979 16 N CB 1.724 40.201 38.487 -0.016 0.000 1.202 16 N HN 0.637 nan 8.380 nan 0.000 0.564 17 S N 1.019 116.710 115.700 -0.014 0.000 2.539 17 S HA 0.425 4.895 4.470 0.000 0.000 0.235 17 S C -1.019 173.577 174.600 -0.006 0.000 1.326 17 S CA -0.697 57.497 58.200 -0.010 0.000 1.183 17 S CB -0.696 62.499 63.200 -0.008 0.000 1.073 17 S HN 0.305 nan 8.310 nan 0.000 0.480 18 I N 4.363 124.929 120.570 -0.006 0.000 2.337 18 I HA 0.334 4.504 4.170 0.000 0.000 0.291 18 I C 0.298 176.413 176.117 -0.002 0.000 1.046 18 I CA 0.098 61.395 61.300 -0.004 0.000 1.324 18 I CB 1.084 39.081 38.000 -0.004 0.000 1.409 18 I HN 0.482 nan 8.210 nan 0.000 0.494 19 Q N 7.088 126.887 119.800 -0.002 0.000 2.441 19 Q HA 0.342 4.682 4.340 0.000 0.000 0.234 19 Q C -0.288 175.711 176.000 -0.000 0.000 1.078 19 Q CA -0.068 55.735 55.803 -0.000 0.000 0.907 19 Q CB 0.553 29.291 28.738 0.000 0.000 1.269 19 Q HN 0.476 nan 8.270 nan 0.000 0.502 20 R N 1.289 121.789 120.500 -0.000 0.000 2.486 20 R HA 0.575 4.915 4.340 0.000 0.000 0.286 20 R C 0.506 176.806 176.300 0.000 0.000 0.999 20 R CA -0.467 55.633 56.100 -0.000 0.000 0.993 20 R CB 1.736 32.035 30.300 -0.000 0.000 1.084 20 R HN 0.376 nan 8.270 nan 0.000 0.487 21 R N -0.158 120.342 120.500 0.000 0.000 3.416 21 R HA 0.493 4.833 4.340 0.000 0.000 0.236 21 R C -0.284 176.016 176.300 0.000 0.000 1.576 21 R CA -0.437 55.664 56.100 0.000 0.000 1.011 21 R CB 0.893 31.194 30.300 0.001 0.000 1.670 21 R HN 0.775 nan 8.270 nan 0.000 0.519 22 G N 1.627 110.427 108.800 0.000 0.000 2.939 22 G HA2 -0.309 3.651 3.960 0.000 0.000 0.278 22 G HA3 -0.309 3.651 3.960 0.000 0.000 0.278 22 G C -0.764 174.136 174.900 0.000 0.000 1.487 22 G CA -0.014 45.086 45.100 0.000 0.000 0.935 22 G HN 0.498 nan 8.290 nan 0.000 0.553 23 K N 0.419 120.819 120.400 0.000 0.000 2.156 23 K HA 0.650 4.970 4.320 0.000 0.000 0.271 23 K C 0.910 177.510 176.600 0.000 0.000 0.995 23 K CA -0.071 56.216 56.287 0.000 0.000 0.890 23 K CB 0.869 33.369 32.500 0.000 0.000 1.073 23 K HN 1.364 nan 8.250 nan 0.000 0.454 24 A N 3.314 126.134 122.820 0.000 0.000 2.587 24 A HA -0.052 4.268 4.320 0.000 0.000 0.233 24 A C 0.787 178.371 177.584 0.000 0.000 1.049 24 A CA 0.427 52.464 52.037 0.000 0.000 0.754 24 A CB 0.178 19.178 19.000 0.000 0.000 0.977 24 A HN 1.002 nan 8.150 nan 0.000 0.509 25 K N 0.888 121.288 120.400 -0.000 0.000 2.361 25 K HA -0.033 4.287 4.320 0.000 0.000 0.196 25 K C 1.801 178.401 176.600 -0.000 0.000 1.039 25 K CA 1.033 57.320 56.287 -0.000 0.000 1.001 25 K CB -0.019 32.481 32.500 -0.000 0.000 0.795 25 K HN 0.802 nan 8.250 nan 0.000 0.495 26 R N -0.388 120.112 120.500 -0.000 0.000 2.313 26 R HA 0.089 4.429 4.340 0.000 0.000 0.199 26 R C -0.075 176.225 176.300 0.000 0.000 0.958 26 R CA 0.360 56.460 56.100 -0.000 0.000 1.047 26 R CB 0.100 30.400 30.300 -0.000 0.000 0.955 26 R HN 0.127 nan 8.270 nan 0.000 0.481 27 E N -0.615 119.585 120.200 0.000 0.000 2.646 27 E HA 0.310 4.660 4.350 0.000 0.000 0.181 27 E C 1.010 177.611 176.600 0.000 0.000 0.715 27 E CA -0.514 55.886 56.400 0.000 0.000 1.031 27 E CB -0.099 29.601 29.700 0.000 0.000 1.878 27 E HN 0.015 nan 8.360 nan 0.000 0.370 28 G N 0.125 108.925 108.800 0.000 0.000 2.817 28 G HA2 -0.132 3.828 3.960 0.000 0.000 0.226 28 G HA3 -0.132 3.828 3.960 0.000 0.000 0.226 28 G C 0.786 175.686 174.900 0.000 0.000 1.115 28 G CA 1.686 46.786 45.100 0.000 0.000 0.750 28 G HN 0.834 nan 8.290 nan 0.000 0.637 29 G N -2.543 106.257 108.800 0.000 0.000 2.342 29 G HA2 0.240 4.200 3.960 0.000 0.000 0.220 29 G HA3 0.240 4.200 3.960 0.000 0.000 0.220 29 G C 1.115 176.015 174.900 0.000 0.000 1.243 29 G CA 2.134 47.234 45.100 0.000 0.000 1.083 29 G HN 2.043 nan 8.290 nan 0.000 0.500 30 V N -3.735 116.179 119.914 -0.000 0.000 0.441 30 V HA 0.266 4.386 4.120 0.000 0.000 0.092 30 V C 1.996 178.090 176.094 -0.000 0.000 2.557 30 V CA 2.761 65.061 62.300 -0.000 0.000 3.721 30 V CB -1.793 30.030 31.823 0.000 0.000 0.992 30 V HN 3.561 nan 8.190 nan 0.000 1.042 31 G N -0.018 108.782 108.800 -0.000 0.000 2.539 31 G HA2 0.232 4.192 3.960 0.000 0.000 0.686 31 G HA3 0.232 4.192 3.960 0.000 0.000 0.686 31 G C -0.943 173.957 174.900 -0.000 0.000 1.258 31 G CA -0.211 44.888 45.100 -0.000 0.000 0.846 31 G HN 1.111 nan 8.290 nan 0.000 0.647 32 K N 0.765 121.165 120.400 -0.000 0.000 2.130 32 K HA 0.557 4.877 4.320 0.000 0.000 0.268 32 K C -0.369 176.231 176.600 -0.000 0.000 0.983 32 K CA -0.861 55.426 56.287 -0.000 0.000 0.893 32 K CB 1.540 34.040 32.500 -0.000 0.000 1.066 32 K HN 0.344 nan 8.250 nan 0.000 0.450 33 K N 1.875 122.275 120.400 -0.000 0.000 2.292 33 K HA 0.259 4.579 4.320 0.000 0.000 0.257 33 K C -0.535 176.064 176.600 -0.001 0.000 0.940 33 K CA -0.639 55.648 56.287 -0.000 0.000 0.811 33 K CB 1.876 34.376 32.500 -0.000 0.000 1.120 33 K HN 0.436 nan 8.250 nan 0.000 0.428 34 T N 2.475 117.029 114.554 -0.001 0.000 2.729 34 T HA 0.088 4.438 4.350 0.000 0.000 0.296 34 T C 1.296 175.996 174.700 -0.001 0.000 0.928 34 T CA 0.134 62.233 62.100 -0.001 0.000 1.045 34 T CB 0.676 69.543 68.868 -0.002 0.000 0.902 34 T HN 0.403 nan 8.240 nan 0.000 0.500 35 T N 3.193 117.746 114.554 -0.001 0.000 2.542 35 T HA 0.174 4.524 4.350 0.000 0.000 0.257 35 T C 1.085 175.785 174.700 -0.000 0.000 1.111 35 T CA 1.110 63.210 62.100 -0.000 0.000 1.203 35 T CB -0.263 68.605 68.868 0.000 0.000 0.866 35 T HN 0.751 nan 8.240 nan 0.000 0.399 36 G N -0.369 108.431 108.800 -0.001 0.000 2.660 36 G HA2 0.668 4.628 3.960 0.000 0.000 0.294 36 G HA3 0.668 4.628 3.960 0.000 0.000 0.294 36 G C -1.587 173.311 174.900 -0.002 0.000 1.369 36 G CA -0.744 44.355 45.100 -0.001 0.000 0.912 36 G HN 0.387 nan 8.290 nan 0.000 0.479 37 I N 0.611 121.179 120.570 -0.003 0.000 2.569 37 I HA 0.586 4.756 4.170 0.000 0.000 0.296 37 I C -0.401 175.713 176.117 -0.004 0.000 1.028 37 I CA -0.758 60.539 61.300 -0.004 0.000 1.082 37 I CB 2.449 40.446 38.000 -0.005 0.000 1.264 37 I HN 0.391 nan 8.210 nan 0.000 0.429 38 S N 3.718 119.414 115.700 -0.006 0.000 2.536 38 S HA 0.406 4.876 4.470 0.000 0.000 0.271 38 S C -0.944 173.649 174.600 -0.011 0.000 1.134 38 S CA -1.107 57.089 58.200 -0.007 0.000 0.897 38 S CB 1.986 65.184 63.200 -0.004 0.000 1.094 38 S HN 0.433 nan 8.310 nan 0.000 0.473 39 K N 2.182 122.574 120.400 -0.013 0.000 2.310 39 K HA 0.384 4.704 4.320 0.000 0.000 0.290 39 K C -0.108 176.476 176.600 -0.027 0.000 1.077 39 K CA -0.468 55.807 56.287 -0.021 0.000 0.922 39 K CB 0.284 32.771 32.500 -0.020 0.000 1.057 39 K HN 0.455 nan 8.250 nan 0.000 0.479 40 R N 1.557 122.034 120.500 -0.038 0.000 2.828 40 R HA 0.476 4.816 4.340 0.000 0.000 0.264 40 R C -0.631 175.607 176.300 -0.103 0.000 1.022 40 R CA -1.121 54.948 56.100 -0.051 0.000 1.021 40 R CB 0.528 30.806 30.300 -0.036 0.000 1.163 40 R HN 0.537 nan 8.270 nan 0.000 0.494 41 R N 0.088 120.482 120.500 -0.177 0.000 2.664 41 R HA 0.445 4.785 4.340 0.000 0.000 0.286 41 R C -0.898 175.108 176.300 -0.490 0.000 0.967 41 R CA -0.916 54.988 56.100 -0.327 0.000 0.933 41 R CB 1.506 31.561 30.300 -0.408 0.000 1.146 41 R HN 0.635 nan 8.270 nan 0.000 0.468 42 Q N 2.443 122.002 119.800 -0.403 0.000 2.347 42 Q HA 0.255 4.595 4.340 0.000 0.000 0.262 42 Q C -1.295 174.519 176.000 -0.309 0.000 0.980 42 Q CA -0.592 55.031 55.803 -0.300 0.000 0.867 42 Q CB 1.526 30.186 28.738 -0.129 0.000 1.242 42 Q HN 0.528 nan 8.270 nan 0.000 0.453 43 Y N 1.884 122.186 120.300 0.003 0.000 2.301 43 Y HA 0.306 4.856 4.550 0.000 0.000 0.325 43 Y C -1.811 174.091 175.900 0.002 0.000 1.203 43 Y CA -2.473 55.628 58.100 0.002 0.000 1.255 43 Y CB 0.350 38.811 38.460 0.003 0.000 1.232 43 Y HN 0.455 nan 8.280 nan 0.000 0.501 44 P HA 0.019 nan 4.420 nan 0.000 0.276 44 P C -0.074 177.279 177.300 0.088 0.000 1.253 44 P CA -0.212 62.939 63.100 0.085 0.000 0.766 44 P CB 0.352 32.083 31.700 0.052 0.000 0.845 45 N N 4.331 123.075 118.700 0.073 0.000 2.818 45 N HA -0.029 4.711 4.740 0.000 0.000 0.248 45 N C 0.353 175.894 175.510 0.052 0.000 1.481 45 N CA -0.381 52.707 53.050 0.063 0.000 0.973 45 N CB -0.243 38.278 38.487 0.057 0.000 1.334 45 N HN 0.349 nan 8.380 nan 0.000 0.535 46 L N -1.663 119.587 121.223 0.047 0.000 2.483 46 L HA 0.221 4.561 4.340 0.000 0.000 0.275 46 L C -0.080 176.813 176.870 0.039 0.000 1.220 46 L CA 0.149 55.014 54.840 0.041 0.000 0.833 46 L CB 0.449 42.529 42.059 0.034 0.000 1.102 46 L HN 0.201 nan 8.230 nan 0.000 0.490 47 Q N 1.113 120.942 119.800 0.048 0.000 3.022 47 Q HA 0.558 4.898 4.340 0.000 0.000 0.313 47 Q C -1.130 174.903 176.000 0.056 0.000 1.018 47 Q CA -0.805 55.026 55.803 0.047 0.000 0.799 47 Q CB 1.667 30.438 28.738 0.055 0.000 1.498 47 Q HN 0.573 nan 8.270 nan 0.000 0.494 48 K N 0.390 120.824 120.400 0.056 0.000 2.244 48 K HA 0.655 4.975 4.320 0.000 0.000 0.260 48 K C -1.166 175.483 176.600 0.083 0.000 0.951 48 K CA -0.495 55.829 56.287 0.062 0.000 0.826 48 K CB 1.786 34.309 32.500 0.039 0.000 1.108 48 K HN 0.164 nan 8.250 nan 0.000 0.433 49 V N 3.410 123.388 119.914 0.106 0.000 2.443 49 V HA 0.361 4.481 4.120 0.000 0.000 0.293 49 V C -0.373 175.780 176.094 0.100 0.000 1.021 49 V CA -0.903 61.462 62.300 0.109 0.000 0.848 49 V CB 1.427 33.309 31.823 0.098 0.000 0.998 49 V HN 0.668 nan 8.190 nan 0.000 0.424 50 R N 3.143 123.685 120.500 0.070 0.000 2.254 50 R HA 0.731 5.071 4.340 0.000 0.000 0.318 50 R C -1.119 175.200 176.300 0.031 0.000 1.031 50 R CA -0.193 55.934 56.100 0.045 0.000 0.905 50 R CB 1.725 32.049 30.300 0.039 0.000 1.050 50 R HN 0.564 nan 8.270 nan 0.000 0.456 51 V N 5.415 125.344 119.914 0.026 0.000 2.864 51 V HA 0.331 4.451 4.120 0.000 0.000 0.314 51 V C 1.155 177.260 176.094 0.018 0.000 1.073 51 V CA -0.755 61.544 62.300 -0.002 0.000 0.956 51 V CB 1.889 33.719 31.823 0.012 0.000 1.023 51 V HN 0.979 nan 8.190 nan 0.000 0.435 52 R N 3.213 123.726 120.500 0.022 0.000 2.073 52 R HA 0.099 4.439 4.340 0.000 0.000 0.229 52 R C 0.322 176.635 176.300 0.021 0.000 1.120 52 R CA 0.898 57.014 56.100 0.026 0.000 0.967 52 R CB -0.879 29.443 30.300 0.037 0.000 0.862 52 R HN 0.599 nan 8.270 nan 0.000 0.436 53 V N 2.809 122.739 119.914 0.026 0.000 4.870 53 V HA -0.306 3.814 4.120 0.000 0.000 0.435 53 V C 1.282 177.386 176.094 0.018 0.000 0.743 53 V CA 1.062 63.379 62.300 0.029 0.000 1.662 53 V CB -1.854 29.994 31.823 0.042 0.000 1.945 53 V HN 0.918 nan 8.190 nan 0.000 0.485 54 A N 4.257 127.088 122.820 0.018 0.000 5.395 54 A HA -0.234 4.086 4.320 0.000 0.000 0.324 54 A C 1.808 179.398 177.584 0.010 0.000 1.813 54 A CA 2.080 54.125 52.037 0.013 0.000 0.714 54 A CB -1.706 17.300 19.000 0.010 0.000 1.374 54 A HN 2.370 nan 8.150 nan 0.000 0.390 55 G N -2.213 106.590 108.800 0.005 0.000 2.762 55 G HA2 0.383 4.343 3.960 0.000 0.000 0.209 55 G HA3 0.383 4.343 3.960 0.000 0.000 0.209 55 G C 0.723 175.623 174.900 -0.000 0.000 1.134 55 G CA 1.079 46.181 45.100 0.003 0.000 0.781 55 G HN 0.737 nan 8.290 nan 0.000 0.528 56 Q N -0.025 119.772 119.800 -0.005 0.000 2.272 56 Q HA 0.282 4.622 4.340 0.000 0.000 0.192 56 Q C 0.764 176.756 176.000 -0.013 0.000 1.059 56 Q CA -0.219 55.577 55.803 -0.012 0.000 1.084 56 Q CB 1.148 29.873 28.738 -0.021 0.000 1.139 56 Q HN 0.384 nan 8.270 nan 0.000 0.593 57 E N 0.043 120.229 120.200 -0.023 0.000 2.152 57 E HA 0.101 4.451 4.350 0.000 0.000 0.195 57 E C 0.259 176.834 176.600 -0.042 0.000 0.934 57 E CA -0.137 56.250 56.400 -0.022 0.000 0.869 57 E CB 0.430 30.118 29.700 -0.021 0.000 0.842 57 E HN 0.580 nan 8.360 nan 0.000 0.472 58 I N 2.608 123.132 120.570 -0.077 0.000 6.173 58 I HA -0.237 3.933 4.170 0.000 0.000 0.126 58 I C -0.946 175.063 176.117 -0.179 0.000 1.365 58 I CA 1.025 62.233 61.300 -0.153 0.000 2.531 58 I CB 0.147 38.038 38.000 -0.182 0.000 2.545 58 I HN 0.326 nan 8.210 nan 0.000 0.297 59 T N 5.297 119.710 114.554 -0.236 0.000 2.908 59 T HA 0.753 5.103 4.350 0.000 0.000 0.290 59 T C -0.657 173.862 174.700 -0.302 0.000 1.034 59 T CA -0.734 61.269 62.100 -0.161 0.000 1.010 59 T CB 1.660 70.490 68.868 -0.062 0.000 1.068 59 T HN 0.402 nan 8.240 nan 0.000 0.481 60 F N 0.902 120.828 119.950 -0.040 0.000 2.458 60 F HA 0.547 5.074 4.527 0.000 0.000 0.336 60 F C 0.846 176.635 175.800 -0.018 0.000 1.114 60 F CA -1.076 56.904 58.000 -0.032 0.000 0.987 60 F CB 1.947 40.921 39.000 -0.044 0.000 1.130 60 F HN 0.428 nan 8.300 nan 0.000 0.458 61 R N 3.825 124.422 120.500 0.162 0.000 2.230 61 R HA 0.612 4.952 4.340 0.000 0.000 0.337 61 R C -1.572 174.795 176.300 0.111 0.000 1.063 61 R CA -0.139 56.019 56.100 0.097 0.000 0.935 61 R CB 0.953 31.281 30.300 0.047 0.000 1.121 61 R HN 0.650 nan 8.270 nan 0.000 0.486 62 V N 2.881 122.854 119.914 0.098 0.000 3.141 62 V HA 0.713 4.833 4.120 0.000 0.000 0.312 62 V C -0.671 175.452 176.094 0.049 0.000 1.157 62 V CA -0.716 61.623 62.300 0.065 0.000 1.041 62 V CB 2.161 34.022 31.823 0.063 0.000 1.071 62 V HN 0.892 nan 8.190 nan 0.000 0.441 63 A N 2.528 125.358 122.820 0.018 0.000 2.407 63 A HA 0.651 4.971 4.320 0.000 0.000 0.248 63 A C 1.432 179.073 177.584 0.096 0.000 1.082 63 A CA 0.467 52.523 52.037 0.033 0.000 0.785 63 A CB 0.614 19.593 19.000 -0.035 0.000 1.020 63 A HN 1.904 nan 8.150 nan 0.000 0.489 64 A N 1.395 124.269 122.820 0.090 0.000 1.940 64 A HA -0.098 4.222 4.320 0.000 0.000 0.219 64 A C 2.192 179.843 177.584 0.112 0.000 1.176 64 A CA 2.309 54.401 52.037 0.091 0.000 0.631 64 A CB -1.042 17.999 19.000 0.068 0.000 0.814 64 A HN 1.685 nan 8.150 nan 0.000 0.446 65 S N -1.715 114.078 115.700 0.156 0.000 2.603 65 S HA -0.033 4.437 4.470 0.000 0.000 0.229 65 S C 0.870 175.550 174.600 0.133 0.000 0.972 65 S CA 1.142 59.432 58.200 0.149 0.000 0.935 65 S CB -0.466 62.837 63.200 0.171 0.000 0.769 65 S HN 0.687 nan 8.310 nan 0.000 0.536 66 H N -0.476 118.603 119.070 0.016 0.000 3.233 66 H HA 0.479 5.035 4.556 0.000 0.000 0.263 66 H C 1.249 176.583 175.328 0.010 0.000 1.168 66 H CA -0.572 55.479 56.048 0.006 0.000 1.159 66 H CB -0.107 29.652 29.762 -0.005 0.000 1.593 66 H HN 0.281 nan 8.280 nan 0.000 0.580 67 I N 1.844 122.495 120.570 0.135 0.000 2.236 67 I HA -0.223 3.947 4.170 0.000 0.000 0.249 67 I C -0.470 175.751 176.117 0.174 0.000 1.102 67 I CA 1.270 62.651 61.300 0.135 0.000 1.365 67 I CB -1.031 37.053 38.000 0.140 0.000 1.051 67 I HN 0.251 nan 8.210 nan 0.000 0.420 68 P HA -0.172 nan 4.420 nan 0.000 0.216 68 P C 1.465 178.819 177.300 0.090 0.000 1.153 68 P CA 1.410 64.589 63.100 0.131 0.000 0.844 68 P CB -0.035 31.678 31.700 0.022 0.000 0.787 69 K N 0.299 120.707 120.400 0.013 0.000 2.293 69 K HA -0.102 4.218 4.320 0.000 0.000 0.204 69 K C 1.831 178.372 176.600 -0.099 0.000 1.045 69 K CA 0.987 57.258 56.287 -0.028 0.000 0.933 69 K CB -1.126 31.373 32.500 -0.000 0.000 0.736 69 K HN -0.021 nan 8.250 nan 0.000 0.463 70 V N -0.576 119.252 119.914 -0.142 0.000 2.488 70 V HA -0.161 3.959 4.120 0.000 0.000 0.246 70 V C 1.430 177.332 176.094 -0.319 0.000 1.046 70 V CA 1.346 63.416 62.300 -0.385 0.000 1.053 70 V CB -0.500 31.015 31.823 -0.513 0.000 0.679 70 V HN 0.232 nan 8.190 nan 0.000 0.458 71 Y N 0.295 120.537 120.300 -0.097 0.000 2.457 71 Y HA -0.038 4.512 4.550 0.000 0.000 0.292 71 Y C 2.511 178.381 175.900 -0.049 0.000 1.125 71 Y CA 1.206 59.274 58.100 -0.053 0.000 1.254 71 Y CB 0.007 38.447 38.460 -0.032 0.000 1.012 71 Y HN 0.292 nan 8.280 nan 0.000 0.555 72 E N 0.382 120.623 120.200 0.068 0.000 2.076 72 E HA -0.152 4.198 4.350 0.000 0.000 0.190 72 E C 2.092 178.686 176.600 -0.011 0.000 0.979 72 E CA 0.473 56.888 56.400 0.026 0.000 0.807 72 E CB -0.172 29.531 29.700 0.005 0.000 0.761 72 E HN 0.435 nan 8.360 nan 0.000 0.454 73 L N 0.581 121.768 121.223 -0.059 0.000 2.131 73 L HA -0.150 4.190 4.340 0.000 0.000 0.210 73 L C 2.227 179.069 176.870 -0.048 0.000 1.092 73 L CA 0.678 55.474 54.840 -0.073 0.000 0.759 73 L CB 0.027 41.994 42.059 -0.154 0.000 0.903 73 L HN 0.121 nan 8.230 nan 0.000 0.435 74 V N -0.581 119.299 119.914 -0.057 0.000 2.453 74 V HA -0.247 3.873 4.120 0.000 0.000 0.247 74 V C 2.290 178.391 176.094 0.011 0.000 1.048 74 V CA 1.631 63.918 62.300 -0.022 0.000 1.049 74 V CB -0.276 31.523 31.823 -0.041 0.000 0.672 74 V HN 0.390 nan 8.190 nan 0.000 0.457 75 E N 0.800 121.013 120.200 0.022 0.000 2.028 75 E HA -0.159 4.191 4.350 0.000 0.000 0.191 75 E C 1.929 178.538 176.600 0.016 0.000 0.988 75 E CA 0.817 57.233 56.400 0.027 0.000 0.799 75 E CB -0.240 29.480 29.700 0.033 0.000 0.755 75 E HN 0.679 nan 8.360 nan 0.000 0.447 76 R N -0.302 120.204 120.500 0.010 0.000 4.624 76 R HA 0.286 4.626 4.340 0.000 0.000 0.214 76 R C 0.434 176.739 176.300 0.008 0.000 2.026 76 R CA 0.660 56.765 56.100 0.007 0.000 1.676 76 R CB 0.205 30.506 30.300 0.003 0.000 1.291 76 R HN 0.097 nan 8.270 nan 0.000 0.739 77 A N 0.630 123.457 122.820 0.012 0.000 1.999 77 A HA 0.124 4.444 4.320 0.000 0.000 0.190 77 A C 1.274 178.868 177.584 0.016 0.000 1.737 77 A CA -0.416 51.630 52.037 0.015 0.000 1.257 77 A CB 0.261 19.273 19.000 0.020 0.000 1.401 77 A HN 0.312 nan 8.150 nan 0.000 0.430 78 K N 0.619 121.030 120.400 0.017 0.000 2.589 78 K HA -0.108 4.212 4.320 0.000 0.000 0.195 78 K C 0.997 177.605 176.600 0.014 0.000 1.042 78 K CA 0.848 57.145 56.287 0.017 0.000 0.940 78 K CB -0.227 32.284 32.500 0.018 0.000 0.776 78 K HN 0.418 nan 8.250 nan 0.000 0.487 79 G N 0.880 109.687 108.800 0.012 0.000 3.949 79 G HA2 0.338 4.298 3.960 0.000 0.000 0.295 79 G HA3 0.338 4.298 3.960 0.000 0.000 0.295 79 G C -0.356 174.550 174.900 0.010 0.000 1.286 79 G CA -0.287 44.819 45.100 0.010 0.000 1.171 79 G HN -0.012 nan 8.290 nan 0.000 0.586 80 L N -1.224 120.006 121.223 0.011 0.000 2.479 80 L HA 0.451 4.791 4.340 0.000 0.000 0.255 80 L C -0.561 176.315 176.870 0.010 0.000 1.026 80 L CA -1.137 53.710 54.840 0.011 0.000 0.842 80 L CB 2.475 44.542 42.059 0.013 0.000 1.444 80 L HN -0.102 nan 8.230 nan 0.000 0.409 81 K N 2.694 123.100 120.400 0.009 0.000 2.184 81 K HA 0.398 4.718 4.320 0.000 0.000 0.259 81 K C -1.213 175.391 176.600 0.008 0.000 1.119 81 K CA -0.321 55.971 56.287 0.008 0.000 0.991 81 K CB 0.340 32.843 32.500 0.006 0.000 1.522 81 K HN 0.202 nan 8.250 nan 0.000 0.405 82 L N 3.598 124.826 121.223 0.009 0.000 2.335 82 L HA 0.329 4.669 4.340 0.000 0.000 0.268 82 L C -0.122 176.751 176.870 0.005 0.000 1.037 82 L CA -0.018 54.827 54.840 0.008 0.000 0.895 82 L CB 0.292 42.358 42.059 0.012 0.000 1.266 82 L HN 0.546 nan 8.230 nan 0.000 0.439 83 E N 0.803 121.005 120.200 0.003 0.000 2.417 83 E HA 0.767 5.117 4.350 0.000 0.000 0.200 83 E C -0.249 176.351 176.600 -0.001 0.000 0.791 83 E CA -0.485 55.915 56.400 0.001 0.000 0.911 83 E CB 0.160 29.861 29.700 0.002 0.000 1.936 83 E HN 0.440 nan 8.360 nan 0.000 0.395 84 G N 0.840 109.639 108.800 -0.002 0.000 3.265 84 G HA2 -0.242 3.718 3.960 0.000 0.000 0.488 84 G HA3 -0.242 3.718 3.960 0.000 0.000 0.488 84 G C -0.352 174.544 174.900 -0.006 0.000 0.742 84 G CA -0.032 45.065 45.100 -0.004 0.000 0.841 84 G HN 0.354 nan 8.290 nan 0.000 0.457 85 L N 1.789 123.007 121.223 -0.007 0.000 2.980 85 L HA 0.094 4.434 4.340 0.000 0.000 0.297 85 L C 1.159 178.021 176.870 -0.013 0.000 1.024 85 L CA 1.217 56.051 54.840 -0.010 0.000 1.118 85 L CB -0.380 41.673 42.059 -0.010 0.000 1.559 85 L HN 0.956 nan 8.230 nan 0.000 0.427 86 S N 1.108 116.799 115.700 -0.016 0.000 2.612 86 S HA 0.223 4.693 4.470 0.000 0.000 0.203 86 S C -1.555 173.029 174.600 -0.027 0.000 0.965 86 S CA -0.772 57.417 58.200 -0.019 0.000 1.157 86 S CB 0.731 63.923 63.200 -0.014 0.000 1.526 86 S HN 0.354 nan 8.310 nan 0.000 0.423 87 P HA -0.223 nan 4.420 nan 0.000 0.215 87 P C 1.564 178.824 177.300 -0.066 0.000 1.157 87 P CA 1.268 64.337 63.100 -0.052 0.000 0.874 87 P CB 0.147 31.815 31.700 -0.054 0.000 0.790 88 K N 0.846 121.212 120.400 -0.057 0.000 2.044 88 K HA -0.189 4.131 4.320 0.000 0.000 0.210 88 K C 2.019 178.590 176.600 -0.049 0.000 1.049 88 K CA 1.787 58.039 56.287 -0.059 0.000 0.927 88 K CB -0.503 31.971 32.500 -0.043 0.000 0.713 88 K HN 0.206 nan 8.250 nan 0.000 0.443 89 E N 0.588 120.768 120.200 -0.033 0.000 2.017 89 E HA -0.160 4.190 4.350 0.000 0.000 0.193 89 E C 2.141 178.731 176.600 -0.018 0.000 0.997 89 E CA 1.046 57.434 56.400 -0.020 0.000 0.804 89 E CB -0.199 29.494 29.700 -0.013 0.000 0.757 89 E HN 0.202 nan 8.360 nan 0.000 0.448 90 I N 1.719 122.277 120.570 -0.021 0.000 2.191 90 I HA -0.394 3.776 4.170 0.000 0.000 0.248 90 I C 2.388 178.504 176.117 -0.002 0.000 1.061 90 I CA 1.761 63.055 61.300 -0.011 0.000 1.329 90 I CB -0.958 37.028 38.000 -0.023 0.000 1.024 90 I HN 0.166 nan 8.210 nan 0.000 0.423 91 K N 0.934 121.306 120.400 -0.046 0.000 1.985 91 K HA -0.250 4.070 4.320 0.000 0.000 0.210 91 K C 2.152 178.772 176.600 0.033 0.000 1.047 91 K CA 1.823 58.076 56.287 -0.057 0.000 0.932 91 K CB -0.125 32.265 32.500 -0.183 0.000 0.716 91 K HN -0.054 nan 8.250 nan 0.000 0.439 92 K N 1.248 121.652 120.400 0.008 0.000 2.144 92 K HA -0.222 4.098 4.320 0.000 0.000 0.209 92 K C 1.825 178.450 176.600 0.040 0.000 1.047 92 K CA 1.805 58.107 56.287 0.024 0.000 0.927 92 K CB -0.198 32.307 32.500 0.007 0.000 0.716 92 K HN 0.167 nan 8.250 nan 0.000 0.454 93 E N 0.708 120.931 120.200 0.037 0.000 2.021 93 E HA -0.159 4.191 4.350 0.000 0.000 0.200 93 E C 0.352 176.985 176.600 0.055 0.000 1.015 93 E CA 0.917 57.341 56.400 0.039 0.000 0.824 93 E CB -0.525 29.195 29.700 0.033 0.000 0.762 93 E HN 0.378 nan 8.360 nan 0.000 0.454 94 L N 2.391 123.666 121.223 0.088 0.000 2.825 94 L HA -0.132 4.208 4.340 0.000 0.000 0.278 94 L C 0.275 177.184 176.870 0.064 0.000 1.125 94 L CA -0.201 54.693 54.840 0.090 0.000 1.023 94 L CB -0.869 41.296 42.059 0.177 0.000 1.377 94 L HN 0.202 nan 8.230 nan 0.000 0.471 95 L N 3.890 125.134 121.223 0.036 0.000 3.181 95 L HA -0.198 4.142 4.340 0.000 0.000 0.603 95 L C -0.176 176.713 176.870 0.032 0.000 1.006 95 L CA 1.995 56.850 54.840 0.025 0.000 1.280 95 L CB -0.631 41.438 42.059 0.016 0.000 1.439 95 L HN 0.926 nan 8.230 nan 0.000 0.722 96 K N 0.000 120.416 120.400 0.026 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