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 3mjg_1_A DATA FIRST_RESID 6 DATA SEQUENCE TIAEPAMIAE cKTRTEVFEI SRRLIDRTNA NFLVWPPCVE VQRcSGCcNN DATA SEQUENCE RNVQcRPTQV QLRPVQVRKI EIVRKKPIFK KATVTLEDHL AcKcETV 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.701 174.700 0.001 0.000 1.109 6 T CA 0.000 62.100 62.100 0.001 0.000 1.349 6 T CB 0.000 68.868 68.868 0.001 0.000 0.612 7 I N 2.639 123.210 120.570 0.001 0.000 2.441 7 I HA 0.625 4.797 4.170 0.003 0.000 0.295 7 I C 0.690 176.807 176.117 0.001 0.000 0.994 7 I CA -1.109 60.191 61.300 0.001 0.000 1.144 7 I CB 1.762 39.762 38.000 0.001 0.000 1.314 7 I HN 0.767 nan 8.210 nan 0.000 0.445 8 A N 5.596 128.417 122.820 0.001 0.000 2.545 8 A HA 0.246 4.568 4.320 0.003 0.000 0.297 8 A C 0.101 177.686 177.584 0.001 0.000 1.340 8 A CA -0.168 51.870 52.037 0.001 0.000 1.016 8 A CB -0.449 18.552 19.000 0.001 0.000 1.122 8 A HN 0.712 nan 8.150 nan 0.000 0.537 9 E N 2.169 122.369 120.200 0.001 0.000 2.392 9 E HA 0.377 4.729 4.350 0.003 0.000 0.256 9 E C -2.065 174.535 176.600 0.001 0.000 1.145 9 E CA -0.801 55.600 56.400 0.001 0.000 0.929 9 E CB 0.052 29.753 29.700 0.001 0.000 0.998 9 E HN 0.511 nan 8.360 nan 0.000 0.442 10 P HA 0.171 nan 4.420 nan 0.000 0.271 10 P C -1.417 175.884 177.300 0.001 0.000 1.216 10 P CA -0.179 62.922 63.100 0.001 0.000 0.776 10 P CB 0.993 32.693 31.700 0.001 0.000 0.881 11 A N 4.001 126.822 122.820 0.001 0.000 2.425 11 A HA 0.448 4.770 4.320 0.003 0.000 0.249 11 A C -0.001 177.584 177.584 0.002 0.000 1.084 11 A CA -0.018 52.020 52.037 0.001 0.000 0.781 11 A CB -0.242 18.759 19.000 0.001 0.000 1.019 11 A HN 0.410 nan 8.150 nan 0.000 0.490 12 M N 3.046 122.647 119.600 0.002 0.000 2.227 12 M HA 0.342 4.824 4.480 0.003 0.000 0.335 12 M C 0.043 176.344 176.300 0.002 0.000 1.053 12 M CA -0.665 54.637 55.300 0.002 0.000 0.973 12 M CB 0.970 33.571 32.600 0.002 0.000 1.623 12 M HN 0.744 nan 8.290 nan 0.000 0.434 13 I N 2.625 123.197 120.570 0.002 0.000 2.815 13 I HA 0.078 4.250 4.170 0.003 0.000 0.291 13 I C 0.281 176.400 176.117 0.003 0.000 1.209 13 I CA 0.090 61.391 61.300 0.003 0.000 1.431 13 I CB 0.808 38.810 38.000 0.003 0.000 1.351 13 I HN 0.860 nan 8.210 nan 0.000 0.585 14 A N 8.167 130.990 122.820 0.004 0.000 2.343 14 A HA 0.241 4.563 4.320 0.003 0.000 0.305 14 A C 0.101 177.689 177.584 0.006 0.000 1.308 14 A CA -0.615 51.425 52.037 0.005 0.000 0.949 14 A CB -0.097 18.906 19.000 0.005 0.000 1.148 14 A HN 0.748 nan 8.150 nan 0.000 0.545 15 E N 0.953 121.156 120.200 0.006 0.000 2.418 15 E HA -0.024 4.328 4.350 0.003 0.000 0.261 15 E C 0.132 176.737 176.600 0.009 0.000 1.070 15 E CA 0.006 56.410 56.400 0.006 0.000 0.931 15 E CB 0.719 30.422 29.700 0.005 0.000 0.954 15 E HN 0.649 nan 8.360 nan 0.000 0.439 16 c N 4.040 122.645 118.600 0.009 0.000 2.619 16 c HA 0.288 4.860 4.570 0.003 0.000 0.389 16 c C 0.153 174.252 174.090 0.014 0.000 1.314 16 c CA 0.069 56.406 56.329 0.012 0.000 1.678 16 c CB -1.889 40.626 42.510 0.009 0.000 2.398 16 c HN 0.736 nan 8.230 nan 0.000 0.582 17 K N 3.257 123.670 120.400 0.020 0.000 2.680 17 K HA 0.531 4.853 4.320 0.003 0.000 0.295 17 K C -0.821 175.799 176.600 0.032 0.000 1.052 17 K CA -0.581 55.719 56.287 0.022 0.000 0.863 17 K CB 0.397 32.905 32.500 0.015 0.000 1.549 17 K HN 0.448 nan 8.250 nan 0.000 0.391 18 T N -0.307 114.267 114.554 0.033 0.000 2.897 18 T HA 0.539 4.891 4.350 0.003 0.000 0.294 18 T C -0.262 174.447 174.700 0.014 0.000 1.004 18 T CA -0.680 61.441 62.100 0.035 0.000 1.106 18 T CB 0.593 69.486 68.868 0.041 0.000 0.949 18 T HN 0.555 nan 8.240 nan 0.000 0.520 19 R N 1.107 121.608 120.500 0.002 0.000 2.740 19 R HA 0.448 4.790 4.340 0.003 0.000 0.273 19 R C -0.745 175.544 176.300 -0.018 0.000 0.998 19 R CA -0.921 55.176 56.100 -0.005 0.000 0.900 19 R CB 2.109 32.408 30.300 -0.002 0.000 1.223 19 R HN 0.693 nan 8.270 nan 0.000 0.466 20 T N 2.354 116.899 114.554 -0.015 0.000 2.814 20 T HA 0.170 4.522 4.350 0.003 0.000 0.297 20 T C -0.079 174.611 174.700 -0.017 0.000 0.956 20 T CA -0.065 62.023 62.100 -0.020 0.000 1.123 20 T CB 0.590 69.451 68.868 -0.012 0.000 0.902 20 T HN 0.385 nan 8.240 nan 0.000 0.528 21 E N 1.336 121.523 120.200 -0.021 0.000 2.404 21 E HA 0.617 4.969 4.350 0.003 0.000 0.264 21 E C -1.058 175.548 176.600 0.010 0.000 0.946 21 E CA -1.099 55.295 56.400 -0.009 0.000 0.806 21 E CB 1.859 31.551 29.700 -0.014 0.000 1.334 21 E HN 0.229 nan 8.360 nan 0.000 0.429 22 V N 1.668 121.596 119.914 0.024 0.000 2.417 22 V HA 0.337 4.459 4.120 0.003 0.000 0.291 22 V C -0.980 175.171 176.094 0.094 0.000 1.024 22 V CA -0.601 61.721 62.300 0.036 0.000 0.861 22 V CB 0.852 32.673 31.823 -0.003 0.000 0.985 22 V HN 0.506 nan 8.190 nan 0.000 0.436 23 F N 3.722 123.634 119.950 -0.063 0.000 2.444 23 F HA 0.519 5.047 4.527 0.003 0.000 0.342 23 F C 0.296 176.058 175.800 -0.063 0.000 1.121 23 F CA -0.432 57.532 58.000 -0.060 0.000 0.997 23 F CB 1.292 40.256 39.000 -0.061 0.000 1.130 23 F HN 0.557 nan 8.300 nan 0.000 0.454 24 E N 6.474 126.234 120.200 -0.733 0.000 2.194 24 E HA 0.273 4.625 4.350 0.003 0.000 0.284 24 E C -0.743 175.317 176.600 -0.900 0.000 1.035 24 E CA -0.509 55.521 56.400 -0.617 0.000 0.836 24 E CB 0.780 30.245 29.700 -0.392 0.000 1.070 24 E HN 0.645 nan 8.360 nan 0.000 0.401 25 I N 4.755 125.020 120.570 -0.507 0.000 2.260 25 I HA 0.018 4.190 4.170 0.003 0.000 0.297 25 I C 0.549 176.538 176.117 -0.213 0.000 1.143 25 I CA -0.130 60.974 61.300 -0.326 0.000 1.271 25 I CB 0.377 38.292 38.000 -0.142 0.000 1.461 25 I HN 0.372 nan 8.210 nan 0.000 0.530 26 S N 5.316 120.890 115.700 -0.210 0.000 2.603 26 S HA 0.288 4.760 4.470 0.003 0.000 0.268 26 S C 1.251 175.839 174.600 -0.020 0.000 1.317 26 S CA -0.486 57.644 58.200 -0.117 0.000 1.012 26 S CB 1.295 64.427 63.200 -0.112 0.000 0.926 26 S HN 0.610 nan 8.310 nan 0.000 0.539 27 R N 0.759 121.254 120.500 -0.008 0.000 2.120 27 R HA -0.026 4.316 4.340 0.003 0.000 0.234 27 R C 2.579 178.972 176.300 0.156 0.000 1.123 27 R CA 1.270 57.428 56.100 0.097 0.000 0.975 27 R CB -0.353 29.861 30.300 -0.143 0.000 0.866 27 R HN 0.703 nan 8.270 nan 0.000 0.446 28 R N 1.747 122.284 120.500 0.060 0.000 2.119 28 R HA -0.178 4.164 4.340 0.003 0.000 0.246 28 R C 1.828 178.174 176.300 0.076 0.000 1.146 28 R CA 1.774 57.911 56.100 0.062 0.000 0.962 28 R CB -0.364 29.950 30.300 0.023 0.000 0.863 28 R HN 0.343 nan 8.270 nan 0.000 0.442 29 L N -1.733 119.531 121.223 0.068 0.000 2.599 29 L HA 0.154 4.496 4.340 0.003 0.000 0.230 29 L C 1.876 178.789 176.870 0.071 0.000 1.141 29 L CA 0.426 55.309 54.840 0.072 0.000 0.877 29 L CB -0.075 42.036 42.059 0.086 0.000 1.009 29 L HN 0.086 nan 8.230 nan 0.000 0.447 30 I N -0.835 119.793 120.570 0.098 0.000 3.445 30 I HA 0.190 4.362 4.170 0.003 0.000 0.288 30 I C -0.158 175.951 176.117 -0.012 0.000 1.198 30 I CA 0.430 61.757 61.300 0.045 0.000 1.417 30 I CB 0.666 38.710 38.000 0.072 0.000 1.205 30 I HN 0.198 nan 8.210 nan 0.000 0.448 31 D N 0.118 120.581 120.400 0.106 0.000 2.369 31 D HA 0.116 4.758 4.640 0.003 0.000 0.212 31 D C -0.021 176.398 176.300 0.198 0.000 1.326 31 D CA -0.278 53.769 54.000 0.077 0.000 0.933 31 D CB 1.181 41.916 40.800 -0.109 0.000 1.516 31 D HN -0.117 nan 8.370 nan 0.000 0.557 32 R N 1.635 122.201 120.500 0.110 0.000 2.317 32 R HA 0.067 4.409 4.340 0.003 0.000 0.208 32 R C 1.561 177.907 176.300 0.076 0.000 0.914 32 R CA 1.137 57.290 56.100 0.090 0.000 1.060 32 R CB 0.330 30.664 30.300 0.057 0.000 1.015 32 R HN 0.493 nan 8.270 nan 0.000 0.498 33 T N -2.479 112.124 114.554 0.082 0.000 2.937 33 T HA 0.054 4.406 4.350 0.003 0.000 0.260 33 T C 0.919 175.664 174.700 0.076 0.000 1.051 33 T CA 0.383 62.522 62.100 0.064 0.000 1.141 33 T CB 0.075 68.971 68.868 0.047 0.000 0.879 33 T HN 0.016 nan 8.240 nan 0.000 0.459 34 N N -0.345 118.431 118.700 0.126 0.000 3.157 34 N HA 0.661 5.403 4.740 0.003 0.000 0.291 34 N C -1.185 174.405 175.510 0.134 0.000 1.515 34 N CA -0.139 52.981 53.050 0.117 0.000 0.807 34 N CB 1.635 40.193 38.487 0.118 0.000 1.672 34 N HN 0.196 nan 8.380 nan 0.000 0.592 35 A N 0.161 123.011 122.820 0.050 0.000 2.610 35 A HA 0.167 4.489 4.320 0.003 0.000 0.291 35 A C -0.064 177.451 177.584 -0.115 0.000 1.116 35 A CA -0.481 51.492 52.037 -0.108 0.000 0.963 35 A CB -0.767 18.164 19.000 -0.114 0.000 1.220 35 A HN 0.610 nan 8.150 nan 0.000 0.530 36 N N 0.939 119.692 118.700 0.088 0.000 2.843 36 N HA 0.345 5.087 4.740 0.003 0.000 0.284 36 N C -0.423 175.229 175.510 0.237 0.000 1.274 36 N CA 0.244 53.365 53.050 0.118 0.000 1.045 36 N CB -0.441 38.128 38.487 0.137 0.000 1.370 36 N HN 0.522 nan 8.380 nan 0.000 0.525 37 F N -2.229 117.713 119.950 -0.013 0.000 2.978 37 F HA 0.601 5.130 4.527 0.004 0.000 0.324 37 F C -2.296 173.491 175.800 -0.022 0.000 1.157 37 F CA -1.407 56.580 58.000 -0.022 0.000 0.879 37 F CB 0.807 39.793 39.000 -0.023 0.000 1.364 37 F HN -0.215 nan 8.300 nan 0.000 0.465 38 L N 1.756 123.046 121.223 0.110 0.000 2.341 38 L HA 0.923 5.265 4.340 0.003 0.000 0.254 38 L C -0.926 176.090 176.870 0.242 0.000 1.040 38 L CA -1.553 53.303 54.840 0.027 0.000 0.837 38 L CB 2.242 44.312 42.059 0.018 0.000 1.425 38 L HN 0.794 nan 8.230 nan 0.000 0.414 39 V N -2.425 117.589 119.914 0.167 0.000 2.735 39 V HA 0.644 4.766 4.120 0.003 0.000 0.310 39 V C -1.550 174.648 176.094 0.174 0.000 1.061 39 V CA -0.495 61.911 62.300 0.176 0.000 0.913 39 V CB 2.344 34.256 31.823 0.150 0.000 1.005 39 V HN 0.832 nan 8.190 nan 0.000 0.428 40 W N 6.168 127.455 121.300 -0.022 0.000 2.998 40 W HA 0.643 5.304 4.660 0.001 0.000 0.335 40 W C -3.109 173.407 176.519 -0.005 0.000 1.110 40 W CA -1.939 55.391 57.345 -0.026 0.000 1.230 40 W CB 2.841 32.271 29.460 -0.050 0.000 1.405 40 W HN 0.544 nan 8.180 nan 0.000 0.493 41 P HA 0.204 nan 4.420 nan 0.000 0.276 41 P C -2.121 174.789 177.300 -0.649 0.000 1.252 41 P CA -0.748 61.549 63.100 -1.338 0.000 0.802 41 P CB 1.797 32.953 31.700 -0.907 0.000 1.035 42 P HA 0.067 nan 4.420 nan 0.000 0.231 42 P C -0.162 176.978 177.300 -0.266 0.000 1.168 42 P CA 0.520 63.434 63.100 -0.309 0.000 0.779 42 P CB 0.250 31.813 31.700 -0.229 0.000 0.844 43 C N -0.770 118.362 119.300 -0.279 0.000 3.239 43 C HA 0.672 5.134 4.460 0.003 0.000 0.317 43 C C -0.271 174.633 174.990 -0.143 0.000 1.310 43 C CA -0.713 58.187 59.018 -0.196 0.000 1.371 43 C CB 1.886 29.530 27.740 -0.160 0.000 1.714 43 C HN 0.157 nan 8.230 nan 0.000 0.473 44 V N -1.883 118.006 119.914 -0.042 0.000 3.188 44 V HA 0.675 4.797 4.120 0.003 0.000 0.305 44 V C -0.942 175.178 176.094 0.043 0.000 1.232 44 V CA -0.667 61.631 62.300 -0.003 0.000 1.043 44 V CB 1.598 33.444 31.823 0.038 0.000 1.068 44 V HN 0.905 nan 8.190 nan 0.000 0.439 45 E N 0.719 120.930 120.200 0.018 0.000 2.349 45 E HA 0.660 5.012 4.350 0.003 0.000 0.265 45 E C -0.693 175.910 176.600 0.005 0.000 1.064 45 E CA -0.472 55.936 56.400 0.014 0.000 0.886 45 E CB 1.990 31.688 29.700 -0.004 0.000 1.036 45 E HN 0.975 nan 8.360 nan 0.000 0.413 46 V N -1.046 118.857 119.914 -0.018 0.000 3.147 46 V HA 0.369 4.491 4.120 0.003 0.000 0.306 46 V C -1.165 174.877 176.094 -0.087 0.000 1.209 46 V CA -1.278 60.978 62.300 -0.073 0.000 1.023 46 V CB 2.070 33.810 31.823 -0.138 0.000 1.059 46 V HN 0.429 nan 8.190 nan 0.000 0.435 47 Q N 2.255 121.990 119.800 -0.108 0.000 2.257 47 Q HA 0.691 5.033 4.340 0.003 0.000 0.255 47 Q C -0.900 174.977 176.000 -0.205 0.000 0.920 47 Q CA -0.381 55.365 55.803 -0.095 0.000 0.927 47 Q CB 1.894 30.606 28.738 -0.043 0.000 1.229 47 Q HN 0.686 nan 8.270 nan 0.000 0.433 48 R N 0.689 121.082 120.500 -0.179 0.000 2.584 48 R HA 0.380 4.722 4.340 0.003 0.000 0.276 48 R C -0.884 175.408 176.300 -0.012 0.000 1.046 48 R CA -0.588 55.328 56.100 -0.308 0.000 0.906 48 R CB 1.040 31.157 30.300 -0.305 0.000 1.215 48 R HN 0.670 nan 8.270 nan 0.000 0.449 49 c N 2.010 120.760 118.600 0.250 0.000 2.657 49 c HA 0.484 5.056 4.570 0.003 0.000 0.420 49 c C 1.024 175.169 174.090 0.091 0.000 1.323 49 c CA 0.127 56.564 56.329 0.179 0.000 1.894 49 c CB -0.331 42.295 42.510 0.194 0.000 2.681 49 c HN 0.865 nan 8.230 nan 0.000 0.613 50 S N 1.346 117.078 115.700 0.052 0.000 2.636 50 S HA 0.906 5.378 4.470 0.003 0.000 0.268 50 S C -0.591 174.023 174.600 0.024 0.000 1.159 50 S CA 0.047 58.266 58.200 0.032 0.000 0.815 50 S CB 1.209 64.420 63.200 0.018 0.000 1.130 50 S HN 2.460 nan 8.310 nan 0.000 0.471 51 G N -0.715 108.095 108.800 0.017 0.000 2.462 51 G HA2 0.253 4.215 3.960 0.003 0.000 0.685 51 G HA3 0.253 4.215 3.960 0.003 0.000 0.685 51 G C -0.550 174.357 174.900 0.012 0.000 1.295 51 G CA -0.393 44.714 45.100 0.013 0.000 0.941 51 G HN 1.593 nan 8.290 nan 0.000 0.554 52 C N -1.300 118.005 119.300 0.009 0.000 2.973 52 C HA 0.897 5.359 4.460 0.003 0.000 0.329 52 C C 0.858 175.851 174.990 0.006 0.000 1.327 52 C CA -0.274 58.748 59.018 0.008 0.000 1.632 52 C CB 1.277 29.020 27.740 0.006 0.000 2.098 52 C HN 1.081 nan 8.230 nan 0.000 0.469 53 c N 0.649 119.251 118.600 0.005 0.000 2.564 53 c HA 0.375 4.947 4.570 0.003 0.000 0.381 53 c C 1.705 175.797 174.090 0.002 0.000 1.297 53 c CA -0.408 55.923 56.329 0.003 0.000 1.846 53 c CB 0.799 43.310 42.510 0.002 0.000 2.198 53 c HN 0.949 nan 8.230 nan 0.000 0.507 54 N N 1.128 119.829 118.700 0.001 0.000 2.084 54 N HA -0.041 4.701 4.740 0.003 0.000 0.190 54 N C 0.400 175.911 175.510 0.001 0.000 1.030 54 N CA 1.407 54.457 53.050 0.001 0.000 0.849 54 N CB -0.180 38.308 38.487 0.000 0.000 1.012 54 N HN 0.590 nan 8.380 nan 0.000 0.423 55 N N -0.686 118.015 118.700 0.001 0.000 2.966 55 N HA 0.284 5.026 4.740 0.003 0.000 0.314 55 N C 0.345 175.855 175.510 0.001 0.000 1.397 55 N CA -0.534 52.517 53.050 0.001 0.000 0.776 55 N CB 1.234 39.721 38.487 0.000 0.000 1.576 55 N HN -0.154 nan 8.380 nan 0.000 0.592 56 R N 0.611 121.112 120.500 0.001 0.000 2.300 56 R HA 0.111 4.453 4.340 0.003 0.000 0.199 56 R C 0.749 177.049 176.300 0.001 0.000 0.920 56 R CA 0.256 56.357 56.100 0.001 0.000 1.046 56 R CB -0.566 29.735 30.300 0.001 0.000 0.984 56 R HN 0.638 nan 8.270 nan 0.000 0.493 57 N N 0.145 118.845 118.700 -0.000 0.000 2.314 57 N HA 0.005 4.747 4.740 0.003 0.000 0.200 57 N C 0.014 175.523 175.510 -0.002 0.000 1.135 57 N CA -0.009 53.041 53.050 -0.001 0.000 0.835 57 N CB 0.531 39.018 38.487 -0.001 0.000 0.989 57 N HN -0.155 nan 8.380 nan 0.000 0.478 58 V N -2.639 117.274 119.914 -0.001 0.000 3.007 58 V HA 0.538 4.660 4.120 0.003 0.000 0.311 58 V C -1.093 175.000 176.094 -0.001 0.000 1.120 58 V CA -1.045 61.254 62.300 -0.002 0.000 0.980 58 V CB 1.859 33.681 31.823 -0.002 0.000 1.033 58 V HN 0.118 nan 8.190 nan 0.000 0.429 59 Q N 1.258 121.056 119.800 -0.002 0.000 2.315 59 Q HA 0.498 4.840 4.340 0.003 0.000 0.273 59 Q C -1.291 174.708 176.000 -0.001 0.000 1.053 59 Q CA -0.537 55.266 55.803 0.000 0.000 0.817 59 Q CB 2.364 31.102 28.738 0.000 0.000 1.326 59 Q HN 1.157 nan 8.270 nan 0.000 0.423 60 c N 4.644 123.247 118.600 0.004 0.000 2.619 60 c HA 0.491 5.063 4.570 0.003 0.000 0.389 60 c C -0.479 173.613 174.090 0.003 0.000 1.314 60 c CA 0.073 56.406 56.329 0.006 0.000 1.678 60 c CB -1.142 41.377 42.510 0.015 0.000 2.398 60 c HN 0.724 nan 8.230 nan 0.000 0.582 61 R N 6.198 126.688 120.500 -0.016 0.000 2.725 61 R HA 0.536 4.878 4.340 0.003 0.000 0.277 61 R C -2.694 173.550 176.300 -0.093 0.000 0.987 61 R CA -1.605 54.467 56.100 -0.046 0.000 0.901 61 R CB 2.076 32.348 30.300 -0.046 0.000 1.207 61 R HN 0.512 nan 8.270 nan 0.000 0.463 62 P HA 0.011 nan 4.420 nan 0.000 0.271 62 P C -0.161 177.029 177.300 -0.185 0.000 1.216 62 P CA 0.126 63.042 63.100 -0.307 0.000 0.771 62 P CB 1.104 32.297 31.700 -0.845 0.000 0.864 63 T N 1.333 115.813 114.554 -0.123 0.000 3.057 63 T HA 0.019 4.371 4.350 0.003 0.000 0.254 63 T C 0.491 175.147 174.700 -0.074 0.000 1.094 63 T CA 0.637 62.690 62.100 -0.078 0.000 1.088 63 T CB -0.009 68.831 68.868 -0.047 0.000 0.934 63 T HN 0.608 nan 8.240 nan 0.000 0.497 64 Q N 0.597 120.344 119.800 -0.089 0.000 2.364 64 Q HA 0.560 4.902 4.340 0.003 0.000 0.251 64 Q C -1.242 174.722 176.000 -0.059 0.000 0.927 64 Q CA -0.893 54.873 55.803 -0.062 0.000 0.924 64 Q CB 1.442 30.161 28.738 -0.032 0.000 1.419 64 Q HN 0.120 nan 8.270 nan 0.000 0.427 65 V N -0.293 119.590 119.914 -0.053 0.000 2.881 65 V HA 0.723 4.845 4.120 0.003 0.000 0.316 65 V C -0.963 175.135 176.094 0.007 0.000 1.070 65 V CA -0.494 61.804 62.300 -0.003 0.000 0.976 65 V CB 2.033 33.849 31.823 -0.012 0.000 1.038 65 V HN 0.950 nan 8.190 nan 0.000 0.446 66 Q N 2.626 122.440 119.800 0.022 0.000 2.323 66 Q HA 0.576 4.918 4.340 0.003 0.000 0.271 66 Q C -2.019 173.975 176.000 -0.011 0.000 1.048 66 Q CA -0.739 55.065 55.803 0.001 0.000 0.792 66 Q CB 2.261 30.999 28.738 -0.000 0.000 1.280 66 Q HN 0.938 nan 8.270 nan 0.000 0.441 67 L N 3.965 125.178 121.223 -0.017 0.000 2.295 67 L HA 0.673 5.015 4.340 0.003 0.000 0.285 67 L C -0.138 176.717 176.870 -0.024 0.000 1.035 67 L CA -0.604 54.219 54.840 -0.028 0.000 0.806 67 L CB 1.550 43.595 42.059 -0.024 0.000 1.214 67 L HN 0.550 nan 8.230 nan 0.000 0.426 68 R N 5.293 125.775 120.500 -0.030 0.000 2.698 68 R HA 0.594 4.936 4.340 0.003 0.000 0.275 68 R C -2.970 173.320 176.300 -0.016 0.000 1.001 68 R CA -1.504 54.584 56.100 -0.020 0.000 0.896 68 R CB 3.099 33.387 30.300 -0.019 0.000 1.218 68 R HN 0.269 nan 8.270 nan 0.000 0.462 69 P HA 0.207 nan 4.420 nan 0.000 0.288 69 P C -0.922 176.382 177.300 0.007 0.000 1.267 69 P CA -0.420 62.681 63.100 0.002 0.000 0.815 69 P CB 1.819 33.522 31.700 0.004 0.000 0.989 70 V N 0.152 120.074 119.914 0.015 0.000 3.007 70 V HA 0.513 4.635 4.120 0.003 0.000 0.311 70 V C -0.681 175.429 176.094 0.027 0.000 1.120 70 V CA -1.069 61.243 62.300 0.020 0.000 0.980 70 V CB 1.981 33.817 31.823 0.021 0.000 1.033 70 V HN 0.583 nan 8.190 nan 0.000 0.429 71 Q N 2.190 122.009 119.800 0.031 0.000 2.278 71 Q HA 0.696 5.038 4.340 0.003 0.000 0.257 71 Q C -0.653 175.376 176.000 0.047 0.000 0.928 71 Q CA -0.509 55.317 55.803 0.039 0.000 0.932 71 Q CB 1.857 30.620 28.738 0.043 0.000 1.221 71 Q HN 1.284 nan 8.270 nan 0.000 0.434 72 V N 1.591 121.534 119.914 0.048 0.000 3.113 72 V HA 0.711 4.833 4.120 0.003 0.000 0.316 72 V C -0.948 175.191 176.094 0.075 0.000 1.125 72 V CA -1.161 61.173 62.300 0.056 0.000 1.026 72 V CB 2.078 33.923 31.823 0.037 0.000 1.080 72 V HN 0.749 nan 8.190 nan 0.000 0.444 73 R N 1.678 122.242 120.500 0.107 0.000 2.338 73 R HA 0.485 4.827 4.340 0.003 0.000 0.317 73 R C -0.734 175.593 176.300 0.045 0.000 0.968 73 R CA -0.557 55.593 56.100 0.082 0.000 0.849 73 R CB 1.674 32.038 30.300 0.106 0.000 1.128 73 R HN 0.871 nan 8.270 nan 0.000 0.448 74 K N 4.019 124.417 120.400 -0.002 0.000 2.234 74 K HA 0.346 4.668 4.320 0.003 0.000 0.277 74 K C -0.573 175.996 176.600 -0.052 0.000 1.038 74 K CA -0.398 55.886 56.287 -0.006 0.000 0.888 74 K CB 0.626 33.048 32.500 -0.129 0.000 1.091 74 K HN 0.510 nan 8.250 nan 0.000 0.467 75 I N 4.613 125.178 120.570 -0.008 0.000 2.359 75 I HA 0.179 4.351 4.170 0.003 0.000 0.284 75 I C -0.394 175.750 176.117 0.044 0.000 1.018 75 I CA -0.498 60.723 61.300 -0.132 0.000 1.173 75 I CB 1.471 39.308 38.000 -0.273 0.000 1.326 75 I HN 0.528 nan 8.210 nan 0.000 0.462 76 E N 6.266 126.496 120.200 0.050 0.000 2.191 76 E HA 0.511 4.863 4.350 0.003 0.000 0.278 76 E C -0.844 175.800 176.600 0.074 0.000 0.972 76 E CA -0.950 55.510 56.400 0.100 0.000 0.804 76 E CB 2.129 31.878 29.700 0.083 0.000 1.110 76 E HN 0.396 nan 8.360 nan 0.000 0.394 77 I N -0.244 120.367 120.570 0.069 0.000 2.577 77 I HA 0.581 4.753 4.170 0.003 0.000 0.305 77 I C -0.467 175.682 176.117 0.053 0.000 0.986 77 I CA -1.179 60.156 61.300 0.059 0.000 1.189 77 I CB 1.412 39.437 38.000 0.041 0.000 1.355 77 I HN 0.250 nan 8.210 nan 0.000 0.476 78 V N 5.412 125.356 119.914 0.050 0.000 2.777 78 V HA 0.461 4.583 4.120 0.003 0.000 0.267 78 V C -0.138 175.976 176.094 0.033 0.000 1.031 78 V CA -0.489 61.835 62.300 0.040 0.000 0.921 78 V CB 0.233 32.081 31.823 0.041 0.000 1.055 78 V HN 0.936 nan 8.190 nan 0.000 0.485 79 R N 5.668 126.183 120.500 0.026 0.000 2.983 79 R HA -0.153 4.189 4.340 0.003 0.000 0.272 79 R C 1.044 177.356 176.300 0.020 0.000 0.926 79 R CA 0.875 56.987 56.100 0.020 0.000 0.667 79 R CB -0.796 29.514 30.300 0.017 0.000 1.540 79 R HN 1.012 nan 8.270 nan 0.000 0.467 80 K N -0.290 120.122 120.400 0.020 0.000 3.553 80 K HA -0.282 4.040 4.320 0.003 0.000 0.280 80 K C -0.488 176.129 176.600 0.029 0.000 1.061 80 K CA 2.634 58.933 56.287 0.020 0.000 1.101 80 K CB -0.711 31.797 32.500 0.012 0.000 1.421 80 K HN 0.758 nan 8.250 nan 0.000 0.440 81 K N 1.375 121.796 120.400 0.035 0.000 2.159 81 K HA 0.502 4.824 4.320 0.003 0.000 0.266 81 K C -2.608 174.040 176.600 0.080 0.000 0.975 81 K CA -1.620 54.696 56.287 0.048 0.000 0.865 81 K CB 2.456 34.975 32.500 0.032 0.000 1.087 81 K HN -0.124 nan 8.250 nan 0.000 0.446 82 P HA 0.377 nan 4.420 nan 0.000 0.285 82 P C -0.774 176.683 177.300 0.261 0.000 1.280 82 P CA -0.780 62.431 63.100 0.186 0.000 0.862 82 P CB 1.379 33.222 31.700 0.239 0.000 1.153 83 I N 1.535 122.238 120.570 0.222 0.000 2.355 83 I HA 0.287 4.459 4.170 0.003 0.000 0.288 83 I C -0.057 176.234 176.117 0.290 0.000 0.999 83 I CA -0.718 60.721 61.300 0.233 0.000 1.163 83 I CB 0.439 38.510 38.000 0.118 0.000 1.316 83 I HN 0.094 nan 8.210 nan 0.000 0.454 84 F N 5.904 125.863 119.950 0.015 0.000 2.384 84 F HA 0.512 5.040 4.527 0.002 0.000 0.338 84 F C 0.432 176.242 175.800 0.016 0.000 1.103 84 F CA -0.546 57.467 58.000 0.021 0.000 1.157 84 F CB 0.922 39.930 39.000 0.014 0.000 1.167 84 F HN 0.282 nan 8.300 nan 0.000 0.529 85 K N 2.403 122.879 120.400 0.126 0.000 2.527 85 K HA 0.417 4.739 4.320 0.003 0.000 0.260 85 K C -1.103 175.528 176.600 0.051 0.000 0.937 85 K CA -1.170 55.158 56.287 0.069 0.000 0.826 85 K CB 3.147 35.653 32.500 0.010 0.000 1.359 85 K HN 0.451 nan 8.250 nan 0.000 0.434 86 K N 0.938 121.365 120.400 0.046 0.000 2.118 86 K HA 0.706 5.028 4.320 0.003 0.000 0.267 86 K C -0.851 175.756 176.600 0.012 0.000 0.991 86 K CA -0.668 55.643 56.287 0.041 0.000 0.916 86 K CB 1.697 34.225 32.500 0.047 0.000 1.041 86 K HN 0.670 nan 8.250 nan 0.000 0.455 87 A N 1.453 124.281 122.820 0.013 0.000 2.547 87 A HA 0.460 4.782 4.320 0.003 0.000 0.297 87 A C -0.970 176.622 177.584 0.013 0.000 1.056 87 A CA -0.695 51.341 52.037 -0.003 0.000 0.688 87 A CB 1.714 20.698 19.000 -0.027 0.000 1.282 87 A HN 0.531 nan 8.150 nan 0.000 0.400 88 T N 1.058 115.618 114.554 0.010 0.000 2.867 88 T HA 0.587 4.939 4.350 0.003 0.000 0.282 88 T C -0.626 174.088 174.700 0.025 0.000 1.000 88 T CA -0.312 61.799 62.100 0.018 0.000 1.042 88 T CB 1.345 70.221 68.868 0.013 0.000 0.973 88 T HN 1.338 nan 8.240 nan 0.000 0.465 89 V N 3.084 123.019 119.914 0.035 0.000 2.735 89 V HA 0.613 4.735 4.120 0.003 0.000 0.310 89 V C -0.459 175.661 176.094 0.043 0.000 1.061 89 V CA -0.508 61.825 62.300 0.055 0.000 0.913 89 V CB 2.393 34.269 31.823 0.088 0.000 1.005 89 V HN 0.941 nan 8.190 nan 0.000 0.428 90 T N 8.013 122.589 114.554 0.038 0.000 2.728 90 T HA 0.508 4.860 4.350 0.003 0.000 0.296 90 T C -0.236 174.433 174.700 -0.051 0.000 0.940 90 T CA -0.041 62.058 62.100 -0.002 0.000 1.013 90 T CB 0.297 69.161 68.868 -0.006 0.000 0.912 90 T HN 0.512 nan 8.240 nan 0.000 0.484 91 L N 3.156 124.328 121.223 -0.085 0.000 2.322 91 L HA 0.514 4.856 4.340 0.003 0.000 0.279 91 L C 0.478 177.234 176.870 -0.190 0.000 1.036 91 L CA -0.739 53.983 54.840 -0.196 0.000 0.807 91 L CB 1.659 43.641 42.059 -0.128 0.000 1.226 91 L HN 0.613 nan 8.230 nan 0.000 0.433 92 E N 2.017 122.046 120.200 -0.286 0.000 2.158 92 E HA 0.308 4.660 4.350 0.003 0.000 0.271 92 E C -1.560 174.935 176.600 -0.175 0.000 0.911 92 E CA -0.646 55.649 56.400 -0.175 0.000 0.767 92 E CB 1.659 31.267 29.700 -0.153 0.000 1.120 92 E HN 0.458 nan 8.360 nan 0.000 0.405 93 D N 1.745 122.103 120.400 -0.070 0.000 2.433 93 D HA 0.352 4.994 4.640 0.003 0.000 0.236 93 D C -1.119 175.249 176.300 0.115 0.000 1.026 93 D CA -0.343 53.622 54.000 -0.059 0.000 0.884 93 D CB 1.237 42.015 40.800 -0.036 0.000 1.384 93 D HN 0.440 nan 8.370 nan 0.000 0.477 94 H N 0.985 120.026 119.070 -0.048 0.000 2.469 94 H HA 0.261 4.819 4.556 0.003 0.000 0.342 94 H C 0.248 175.559 175.328 -0.028 0.000 1.115 94 H CA -0.852 55.174 56.048 -0.036 0.000 1.204 94 H CB 1.949 31.692 29.762 -0.031 0.000 1.492 94 H HN 0.076 nan 8.280 nan 0.000 0.499 95 L N 1.676 122.954 121.223 0.092 0.000 2.515 95 L HA 0.365 4.707 4.340 0.003 0.000 0.223 95 L C 0.698 177.586 176.870 0.031 0.000 1.079 95 L CA 0.543 55.409 54.840 0.043 0.000 0.857 95 L CB 0.093 42.164 42.059 0.019 0.000 1.050 95 L HN 0.679 nan 8.230 nan 0.000 0.476 96 A N -2.200 120.633 122.820 0.023 0.000 2.601 96 A HA 0.710 5.032 4.320 0.003 0.000 0.291 96 A C -1.265 176.313 177.584 -0.011 0.000 1.075 96 A CA -0.532 51.510 52.037 0.008 0.000 0.671 96 A CB 0.802 19.800 19.000 -0.003 0.000 1.277 96 A HN -0.002 nan 8.150 nan 0.000 0.417 97 c N -0.369 118.226 118.600 -0.008 0.000 3.340 97 c HA 0.994 5.566 4.570 0.003 0.000 0.333 97 c C -0.728 173.353 174.090 -0.015 0.000 1.464 97 c CA -0.787 55.531 56.329 -0.018 0.000 1.337 97 c CB 1.781 44.295 42.510 0.006 0.000 1.740 97 c HN 1.356 nan 8.230 nan 0.000 0.450 98 K N -1.090 119.300 120.400 -0.017 0.000 2.597 98 K HA 0.606 4.928 4.320 0.003 0.000 0.282 98 K C -1.717 174.877 176.600 -0.011 0.000 0.975 98 K CA -0.370 55.910 56.287 -0.013 0.000 0.867 98 K CB 0.341 32.832 32.500 -0.016 0.000 1.465 98 K HN 0.656 nan 8.250 nan 0.000 0.417 99 c N 1.906 120.502 118.600 -0.007 0.000 2.566 99 c HA 0.271 4.842 4.570 0.003 0.000 0.393 99 c C -0.055 174.030 174.090 -0.009 0.000 1.309 99 c CA 0.012 56.338 56.329 -0.006 0.000 1.801 99 c CB -0.687 41.822 42.510 -0.003 0.000 2.493 99 c HN 0.805 nan 8.230 nan 0.000 0.575 100 E N 2.075 122.268 120.200 -0.011 0.000 2.166 100 E HA 0.241 4.593 4.350 0.003 0.000 0.275 100 E C -0.186 176.409 176.600 -0.009 0.000 0.941 100 E CA -0.233 56.160 56.400 -0.012 0.000 0.784 100 E CB 1.184 30.873 29.700 -0.018 0.000 1.115 100 E HN 0.667 nan 8.360 nan 0.000 0.399 101 T N 2.840 117.389 114.554 -0.008 0.000 2.853 101 T HA 0.186 4.538 4.350 0.003 0.000 0.298 101 T C -0.446 174.250 174.700 -0.007 0.000 0.978 101 T CA -0.212 61.885 62.100 -0.006 0.000 1.152 101 T CB 0.467 69.332 68.868 -0.006 0.000 0.914 101 T HN 0.291 nan 8.240 nan 0.000 0.539 102 V N 0.000 119.911 119.914 -0.005 0.000 2.409 102 V HA 0.000 4.122 4.120 0.003 0.000 0.244 102 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 102 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 102 V HN 0.000 nan 8.190 nan 0.000 0.556