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 2pen_1_B DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAMML ENKELVLRIL TVRENLAEGV LEFLPEMVLS QIKQSNGNHR DATA SEQUENCE RSLLERLTQ 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.799 175.800 -0.002 0.000 0.967 3 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 3 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 4 K N 0.275 120.764 120.400 0.147 0.000 2.424 4 K HA 0.304 4.624 4.320 -0.001 0.000 0.200 4 K C 2.190 178.816 176.600 0.043 0.000 1.279 4 K CA 1.162 57.497 56.287 0.081 0.000 0.918 4 K CB -0.200 32.345 32.500 0.075 0.000 1.287 4 K HN 0.071 nan 8.250 nan 0.000 0.502 5 K N 1.524 121.950 120.400 0.044 0.000 2.074 5 K HA -0.082 4.237 4.320 -0.001 0.000 0.209 5 K C 2.223 178.824 176.600 0.001 0.000 1.048 5 K CA 1.963 58.264 56.287 0.023 0.000 0.926 5 K CB -1.357 31.157 32.500 0.025 0.000 0.713 5 K HN -0.015 nan 8.250 nan 0.000 0.444 6 V N 0.707 120.613 119.914 -0.014 0.000 2.295 6 V HA -0.184 3.936 4.120 -0.001 0.000 0.246 6 V C 2.925 178.984 176.094 -0.058 0.000 1.049 6 V CA 1.980 64.242 62.300 -0.063 0.000 1.024 6 V CB -0.668 31.067 31.823 -0.147 0.000 0.648 6 V HN 0.705 nan 8.190 nan 0.000 0.447 7 A N -0.079 122.715 122.820 -0.043 0.000 1.972 7 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 7 A C 2.411 179.987 177.584 -0.013 0.000 1.169 7 A CA 2.400 54.420 52.037 -0.029 0.000 0.635 7 A CB -0.608 18.388 19.000 -0.008 0.000 0.810 7 A HN 0.547 nan 8.150 nan 0.000 0.446 8 K N 0.242 120.640 120.400 -0.003 0.000 2.001 8 K HA -0.131 4.189 4.320 -0.001 0.000 0.208 8 K C 1.788 178.387 176.600 -0.002 0.000 1.048 8 K CA 1.652 57.940 56.287 0.003 0.000 0.932 8 K CB -0.987 31.518 32.500 0.009 0.000 0.715 8 K HN 0.709 nan 8.250 nan 0.000 0.437 9 E N 0.122 120.317 120.200 -0.008 0.000 2.130 9 E HA -0.141 4.209 4.350 -0.001 0.000 0.196 9 E C 2.296 178.886 176.600 -0.016 0.000 0.998 9 E CA 1.736 58.129 56.400 -0.011 0.000 0.806 9 E CB -0.241 29.449 29.700 -0.017 0.000 0.738 9 E HN 0.628 nan 8.360 nan 0.000 0.459 10 T N 0.724 115.263 114.554 -0.026 0.000 2.812 10 T HA -0.086 4.263 4.350 -0.001 0.000 0.264 10 T C 2.037 176.729 174.700 -0.013 0.000 1.042 10 T CA 1.076 63.157 62.100 -0.031 0.000 1.140 10 T CB -0.192 68.647 68.868 -0.048 0.000 0.870 10 T HN 0.248 nan 8.240 nan 0.000 0.445 11 A N 1.325 124.142 122.820 -0.005 0.000 1.902 11 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 11 A C 2.290 179.885 177.584 0.019 0.000 1.181 11 A CA 1.248 53.290 52.037 0.008 0.000 0.623 11 A CB -0.849 18.156 19.000 0.009 0.000 0.818 11 A HN 0.508 nan 8.150 nan 0.000 0.443 12 I N -0.715 119.865 120.570 0.016 0.000 2.163 12 I HA -0.247 3.923 4.170 -0.001 0.000 0.243 12 I C 2.647 178.783 176.117 0.032 0.000 1.085 12 I CA 1.823 63.137 61.300 0.024 0.000 1.347 12 I CB -0.769 37.242 38.000 0.019 0.000 1.044 12 I HN 0.244 nan 8.210 nan 0.000 0.408 13 T N 1.298 115.865 114.554 0.022 0.000 2.699 13 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 13 T C 1.945 176.686 174.700 0.069 0.000 1.036 13 T CA 1.355 63.473 62.100 0.029 0.000 1.147 13 T CB -0.316 68.550 68.868 -0.005 0.000 0.862 13 T HN 0.246 nan 8.240 nan 0.000 0.446 14 L N 0.592 121.849 121.223 0.056 0.000 2.131 14 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 14 L C 2.873 179.819 176.870 0.127 0.000 1.092 14 L CA 1.282 56.182 54.840 0.101 0.000 0.759 14 L CB -0.488 41.608 42.059 0.061 0.000 0.903 14 L HN 0.373 nan 8.230 nan 0.000 0.435 15 Q N -0.385 119.464 119.800 0.083 0.000 2.020 15 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 15 Q C 2.362 178.409 176.000 0.078 0.000 0.982 15 Q CA 2.200 58.046 55.803 0.071 0.000 0.838 15 Q CB 0.049 28.818 28.738 0.051 0.000 0.899 15 Q HN 0.379 nan 8.270 nan 0.000 0.423 16 S N -0.300 115.448 115.700 0.079 0.000 2.365 16 S HA -0.213 4.256 4.470 -0.001 0.000 0.225 16 S C 1.568 176.230 174.600 0.103 0.000 1.039 16 S CA 1.482 59.724 58.200 0.071 0.000 1.033 16 S CB -0.560 62.675 63.200 0.060 0.000 0.887 16 S HN 0.483 nan 8.310 nan 0.000 0.447 17 Y N 1.864 122.184 120.300 0.032 0.000 2.145 17 Y HA -0.086 4.464 4.550 -0.001 0.000 0.286 17 Y C 1.944 177.924 175.900 0.134 0.000 1.145 17 Y CA 1.342 59.484 58.100 0.070 0.000 1.148 17 Y CB -0.376 38.106 38.460 0.036 0.000 0.981 17 Y HN 0.158 nan 8.280 nan 0.000 0.507 18 L N -1.100 120.190 121.223 0.113 0.000 2.141 18 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 18 L C 2.245 179.093 176.870 -0.038 0.000 1.094 18 L CA 1.593 56.452 54.840 0.033 0.000 0.763 18 L CB -0.796 41.313 42.059 0.083 0.000 0.908 18 L HN 0.222 nan 8.230 nan 0.000 0.437 19 T N -0.991 113.554 114.554 -0.015 0.000 2.652 19 T HA -0.291 4.058 4.350 -0.001 0.000 0.267 19 T C 1.670 176.309 174.700 -0.101 0.000 1.039 19 T CA 1.790 63.867 62.100 -0.037 0.000 1.153 19 T CB -0.534 68.322 68.868 -0.019 0.000 0.863 19 T HN 0.362 nan 8.240 nan 0.000 0.428 20 Y N 2.078 122.231 120.300 -0.245 0.000 2.081 20 Y HA -0.287 4.262 4.550 -0.001 0.000 0.280 20 Y C 2.682 178.416 175.900 -0.277 0.000 1.163 20 Y CA 1.984 59.904 58.100 -0.301 0.000 1.135 20 Y CB -0.637 37.602 38.460 -0.369 0.000 0.970 20 Y HN 0.088 nan 8.280 nan 0.000 0.498 21 Q N 0.503 120.017 119.800 -0.476 0.000 2.170 21 Q HA -0.103 4.237 4.340 -0.001 0.000 0.203 21 Q C 2.315 178.126 176.000 -0.315 0.000 0.976 21 Q CA 1.751 57.265 55.803 -0.481 0.000 0.858 21 Q CB -0.606 27.969 28.738 -0.272 0.000 0.907 21 Q HN 0.624 nan 8.270 nan 0.000 0.433 22 A N -0.829 121.866 122.820 -0.208 0.000 1.855 22 A HA -0.135 4.185 4.320 -0.001 0.000 0.215 22 A C 2.229 179.732 177.584 -0.136 0.000 1.191 22 A CA 1.595 53.556 52.037 -0.126 0.000 0.613 22 A CB -0.953 18.008 19.000 -0.065 0.000 0.829 22 A HN 0.246 nan 8.150 nan 0.000 0.442 23 V N 0.731 120.551 119.914 -0.157 0.000 2.324 23 V HA -0.339 3.780 4.120 -0.001 0.000 0.250 23 V C 2.708 178.703 176.094 -0.166 0.000 1.060 23 V CA 2.571 64.804 62.300 -0.110 0.000 1.042 23 V CB -0.996 30.778 31.823 -0.082 0.000 0.650 23 V HN 0.779 nan 8.190 nan 0.000 0.450 24 R N 0.136 120.433 120.500 -0.338 0.000 2.083 24 R HA -0.211 4.128 4.340 -0.001 0.000 0.237 24 R C 2.229 178.429 176.300 -0.167 0.000 1.137 24 R CA 2.231 58.141 56.100 -0.315 0.000 0.951 24 R CB -0.530 29.459 30.300 -0.520 0.000 0.851 24 R HN 0.432 nan 8.270 nan 0.000 0.434 25 L N 0.877 122.011 121.223 -0.148 0.000 2.027 25 L HA 0.001 4.341 4.340 -0.001 0.000 0.206 25 L C 2.117 178.956 176.870 -0.052 0.000 1.074 25 L CA 1.586 56.375 54.840 -0.085 0.000 0.745 25 L CB -0.453 41.563 42.059 -0.072 0.000 0.898 25 L HN 0.334 nan 8.230 nan 0.000 0.433 26 I N -1.044 119.498 120.570 -0.047 0.000 2.264 26 I HA -0.318 3.852 4.170 -0.001 0.000 0.248 26 I C 2.627 178.740 176.117 -0.006 0.000 1.111 26 I CA 1.547 62.836 61.300 -0.019 0.000 1.382 26 I CB -0.395 37.601 38.000 -0.006 0.000 1.060 26 I HN 0.332 nan 8.210 nan 0.000 0.418 27 S N 0.034 115.726 115.700 -0.013 0.000 2.368 27 S HA -0.246 4.223 4.470 -0.001 0.000 0.224 27 S C 2.336 176.935 174.600 -0.001 0.000 1.029 27 S CA 1.720 59.922 58.200 0.005 0.000 0.988 27 S CB -0.247 62.952 63.200 -0.002 0.000 0.838 27 S HN 0.547 nan 8.310 nan 0.000 0.462 28 Q N 0.405 120.194 119.800 -0.018 0.000 2.135 28 Q HA -0.182 4.158 4.340 -0.001 0.000 0.204 28 Q C 1.890 177.887 176.000 -0.004 0.000 0.981 28 Q CA 2.095 57.891 55.803 -0.012 0.000 0.856 28 Q CB -0.934 27.792 28.738 -0.020 0.000 0.902 28 Q HN 0.840 nan 8.270 nan 0.000 0.425 29 Q N -0.496 119.301 119.800 -0.005 0.000 2.062 29 Q HA 0.121 4.460 4.340 -0.001 0.000 0.196 29 Q C 2.382 178.385 176.000 0.005 0.000 0.967 29 Q CA 1.088 56.890 55.803 -0.002 0.000 0.832 29 Q CB -0.014 28.721 28.738 -0.005 0.000 0.899 29 Q HN 0.640 nan 8.270 nan 0.000 0.442 30 L N 0.910 122.140 121.223 0.012 0.000 2.081 30 L HA -0.248 4.092 4.340 -0.001 0.000 0.212 30 L C 2.677 179.562 176.870 0.025 0.000 1.080 30 L CA 1.488 56.341 54.840 0.021 0.000 0.754 30 L CB -0.761 41.322 42.059 0.040 0.000 0.893 30 L HN 0.356 nan 8.230 nan 0.000 0.433 31 S N -0.621 115.093 115.700 0.024 0.000 2.383 31 S HA -0.296 4.174 4.470 -0.001 0.000 0.229 31 S C 1.815 176.425 174.600 0.017 0.000 1.030 31 S CA 1.668 59.883 58.200 0.024 0.000 1.002 31 S CB -0.328 62.884 63.200 0.020 0.000 0.829 31 S HN 0.571 nan 8.310 nan 0.000 0.467 32 E N 0.555 120.761 120.200 0.011 0.000 2.046 32 E HA -0.079 4.270 4.350 -0.001 0.000 0.190 32 E C 1.934 178.539 176.600 0.007 0.000 0.982 32 E CA 1.513 57.918 56.400 0.008 0.000 0.800 32 E CB -0.267 29.436 29.700 0.004 0.000 0.756 32 E HN 0.572 nan 8.360 nan 0.000 0.449 33 T N -0.093 114.465 114.554 0.007 0.000 2.837 33 T HA -0.009 4.340 4.350 -0.001 0.000 0.248 33 T C 0.628 175.330 174.700 0.004 0.000 1.033 33 T CA 0.941 63.043 62.100 0.003 0.000 1.150 33 T CB -0.015 68.853 68.868 -0.000 0.000 0.865 33 T HN 0.002 nan 8.240 nan 0.000 0.425 34 N N 1.278 119.983 118.700 0.009 0.000 2.844 34 N HA 0.270 5.009 4.740 -0.001 0.000 0.268 34 N C -2.182 173.344 175.510 0.027 0.000 1.574 34 N CA -2.241 50.815 53.050 0.010 0.000 0.838 34 N CB 1.311 39.797 38.487 -0.002 0.000 1.177 34 N HN -0.014 nan 8.380 nan 0.000 0.495 35 P HA -0.172 nan 4.420 nan 0.000 0.218 35 P C 1.371 178.705 177.300 0.057 0.000 1.152 35 P CA 1.344 64.468 63.100 0.039 0.000 0.857 35 P CB 0.081 31.799 31.700 0.030 0.000 0.787 36 G N -0.003 108.826 108.800 0.049 0.000 2.514 36 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.217 36 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.217 36 G C 1.784 176.751 174.900 0.111 0.000 1.198 36 G CA 1.345 46.484 45.100 0.065 0.000 0.780 36 G HN 0.278 nan 8.290 nan 0.000 0.565 37 Q N 0.339 120.189 119.800 0.084 0.000 2.046 37 Q HA 0.138 4.478 4.340 -0.001 0.000 0.200 37 Q C 2.836 178.965 176.000 0.215 0.000 0.975 37 Q CA 1.889 57.766 55.803 0.124 0.000 0.836 37 Q CB -0.655 28.099 28.738 0.027 0.000 0.896 37 Q HN 0.405 nan 8.270 nan 0.000 0.428 38 A N 0.470 123.370 122.820 0.134 0.000 1.884 38 A HA -0.264 4.056 4.320 -0.001 0.000 0.219 38 A C 2.477 180.140 177.584 0.132 0.000 1.197 38 A CA 2.759 54.868 52.037 0.119 0.000 0.637 38 A CB -1.713 17.330 19.000 0.071 0.000 0.827 38 A HN 0.567 nan 8.150 nan 0.000 0.450 39 I N -2.477 118.169 120.570 0.126 0.000 2.286 39 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 39 I C 2.452 178.655 176.117 0.143 0.000 1.115 39 I CA 2.324 63.690 61.300 0.111 0.000 1.392 39 I CB -1.889 36.168 38.000 0.094 0.000 1.065 39 I HN 0.786 nan 8.210 nan 0.000 0.418 40 W N 0.562 121.885 121.300 0.040 0.000 2.335 40 W HA -0.183 4.476 4.660 -0.001 0.000 0.311 40 W C 2.052 178.628 176.519 0.095 0.000 1.213 40 W CA 2.429 59.806 57.345 0.053 0.000 1.274 40 W CB -0.438 29.033 29.460 0.019 0.000 1.148 40 W HN 0.333 nan 8.180 nan 0.000 0.498 41 L N 1.579 122.922 121.223 0.201 0.000 2.013 41 L HA -0.066 4.273 4.340 -0.001 0.000 0.212 41 L C 2.506 179.365 176.870 -0.019 0.000 1.073 41 L CA 2.729 57.606 54.840 0.061 0.000 0.753 41 L CB -1.635 40.545 42.059 0.201 0.000 0.890 41 L HN 0.170 nan 8.230 nan 0.000 0.432 42 G N -1.439 107.369 108.800 0.014 0.000 2.491 42 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.218 42 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.218 42 G C 1.456 176.328 174.900 -0.046 0.000 1.180 42 G CA 1.592 46.696 45.100 0.008 0.000 0.774 42 G HN 0.557 nan 8.290 nan 0.000 0.562 43 E N 0.215 120.350 120.200 -0.107 0.000 2.110 43 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 43 E C 2.076 178.552 176.600 -0.207 0.000 0.988 43 E CA 1.292 57.607 56.400 -0.142 0.000 0.804 43 E CB -0.648 28.971 29.700 -0.136 0.000 0.745 43 E HN 0.519 nan 8.360 nan 0.000 0.458 44 F N 2.151 121.791 119.950 -0.516 0.000 2.102 44 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 44 F C 2.716 178.422 175.800 -0.157 0.000 1.105 44 F CA 2.406 60.101 58.000 -0.508 0.000 1.239 44 F CB -0.115 38.248 39.000 -1.062 0.000 0.991 44 F HN 0.230 nan 8.300 nan 0.000 0.474 45 S N 0.279 116.006 115.700 0.046 0.000 2.423 45 S HA -0.123 4.346 4.470 -0.001 0.000 0.231 45 S C 2.172 176.785 174.600 0.022 0.000 1.014 45 S CA 1.191 59.496 58.200 0.176 0.000 0.965 45 S CB -1.070 62.317 63.200 0.311 0.000 0.785 45 S HN 0.522 nan 8.310 nan 0.000 0.495 46 K N 2.268 122.637 120.400 -0.051 0.000 2.057 46 K HA 0.026 4.345 4.320 -0.001 0.000 0.207 46 K C 2.151 178.654 176.600 -0.162 0.000 1.049 46 K CA 1.372 57.611 56.287 -0.081 0.000 0.931 46 K CB -0.906 31.549 32.500 -0.074 0.000 0.714 46 K HN 0.510 nan 8.250 nan 0.000 0.440 47 R N -0.643 119.700 120.500 -0.262 0.000 2.148 47 R HA -0.001 4.338 4.340 -0.001 0.000 0.227 47 R C 0.068 175.965 176.300 -0.671 0.000 1.103 47 R CA 0.728 56.571 56.100 -0.428 0.000 0.983 47 R CB 0.002 30.044 30.300 -0.430 0.000 0.874 47 R HN 0.587 nan 8.270 nan 0.000 0.451 48 H N 0.192 119.033 119.070 -0.381 0.000 2.689 48 H HA 0.233 4.788 4.556 -0.001 0.000 0.346 48 H C -2.421 172.922 175.328 0.026 0.000 1.037 48 H CA -2.354 53.535 56.048 -0.264 0.000 1.234 48 H CB 2.294 31.698 29.762 -0.597 0.000 1.572 48 H HN -0.071 nan 8.280 nan 0.000 0.524 49 P HA 0.100 nan 4.420 nan 0.000 0.279 49 P C 1.081 178.470 177.300 0.148 0.000 1.318 49 P CA -0.114 63.049 63.100 0.105 0.000 0.819 49 P CB 0.503 32.228 31.700 0.042 0.000 0.927 50 I N 3.650 124.254 120.570 0.057 0.000 2.399 50 I HA -0.370 3.799 4.170 -0.001 0.000 0.254 50 I C 2.562 178.613 176.117 -0.109 0.000 1.146 50 I CA 2.236 63.399 61.300 -0.229 0.000 1.412 50 I CB -0.303 37.498 38.000 -0.330 0.000 1.076 50 I HN 0.317 nan 8.210 nan 0.000 0.432 51 Q N -0.035 119.742 119.800 -0.038 0.000 2.234 51 Q HA -0.181 4.159 4.340 -0.001 0.000 0.206 51 Q C 1.263 177.273 176.000 0.016 0.000 0.980 51 Q CA 1.564 57.356 55.803 -0.019 0.000 0.869 51 Q CB -0.714 28.012 28.738 -0.020 0.000 0.912 51 Q HN 0.534 nan 8.270 nan 0.000 0.436 52 E N 0.815 121.044 120.200 0.048 0.000 2.028 52 E HA 0.269 4.618 4.350 -0.001 0.000 0.275 52 E C 0.659 177.329 176.600 0.116 0.000 1.171 52 E CA 0.027 56.475 56.400 0.080 0.000 1.186 52 E CB 0.123 29.882 29.700 0.098 0.000 1.256 52 E HN 0.484 nan 8.360 nan 0.000 0.474 53 S N 2.045 117.789 115.700 0.073 0.000 2.427 53 S HA -0.269 4.200 4.470 -0.001 0.000 0.261 53 S C 1.175 175.871 174.600 0.161 0.000 1.091 53 S CA 2.150 60.401 58.200 0.085 0.000 1.251 53 S CB 0.039 63.275 63.200 0.061 0.000 1.160 53 S HN 0.462 nan 8.310 nan 0.000 0.436 54 D N 0.986 121.460 120.400 0.122 0.000 2.084 54 D HA -0.027 4.612 4.640 -0.001 0.000 0.194 54 D C 2.046 178.429 176.300 0.138 0.000 0.990 54 D CA 0.869 54.940 54.000 0.117 0.000 0.826 54 D CB -0.658 40.190 40.800 0.079 0.000 0.971 54 D HN 0.329 nan 8.370 nan 0.000 0.453 55 L N -0.156 121.148 121.223 0.134 0.000 2.081 55 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 55 L C 2.455 179.428 176.870 0.172 0.000 1.080 55 L CA 1.234 56.154 54.840 0.134 0.000 0.754 55 L CB -0.591 41.544 42.059 0.127 0.000 0.893 55 L HN 0.124 nan 8.230 nan 0.000 0.433 56 Y N 0.728 121.084 120.300 0.093 0.000 2.145 56 Y HA -0.237 4.313 4.550 -0.001 0.000 0.286 56 Y C 2.407 178.397 175.900 0.150 0.000 1.145 56 Y CA 1.573 59.749 58.100 0.127 0.000 1.148 56 Y CB -0.078 38.469 38.460 0.145 0.000 0.981 56 Y HN -0.016 nan 8.280 nan 0.000 0.507 57 L N -0.117 121.278 121.223 0.286 0.000 2.027 57 L HA -0.184 4.155 4.340 -0.001 0.000 0.206 57 L C 2.368 179.271 176.870 0.056 0.000 1.074 57 L CA 1.703 56.637 54.840 0.157 0.000 0.745 57 L CB -0.608 41.548 42.059 0.162 0.000 0.898 57 L HN 0.204 nan 8.230 nan 0.000 0.433 58 E N 0.283 120.521 120.200 0.064 0.000 2.085 58 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 58 E C 2.278 178.886 176.600 0.014 0.000 0.994 58 E CA 1.308 57.731 56.400 0.037 0.000 0.801 58 E CB -0.233 29.496 29.700 0.048 0.000 0.743 58 E HN 0.505 nan 8.360 nan 0.000 0.453 59 A N 0.857 123.672 122.820 -0.009 0.000 1.972 59 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 59 A C 2.067 179.651 177.584 -0.001 0.000 1.169 59 A CA 1.284 53.283 52.037 -0.062 0.000 0.635 59 A CB -0.358 18.424 19.000 -0.363 0.000 0.810 59 A HN 0.241 nan 8.150 nan 0.000 0.446 60 M N -1.871 117.711 119.600 -0.029 0.000 2.447 60 M HA 0.115 4.594 4.480 -0.001 0.000 0.264 60 M C 2.038 178.264 176.300 -0.123 0.000 1.095 60 M CA 0.894 56.073 55.300 -0.202 0.000 1.125 60 M CB -0.069 32.266 32.600 -0.441 0.000 1.389 60 M HN 0.478 nan 8.290 nan 0.000 0.459 61 M N 0.271 119.835 119.600 -0.060 0.000 2.202 61 M HA -0.222 4.258 4.480 -0.001 0.000 0.262 61 M C 1.172 177.451 176.300 -0.034 0.000 1.063 61 M CA 1.449 56.724 55.300 -0.041 0.000 1.097 61 M CB 0.000 32.592 32.600 -0.014 0.000 1.382 61 M HN 0.234 nan 8.290 nan 0.000 0.413 62 L N -0.562 120.654 121.223 -0.011 0.000 2.478 62 L HA -0.037 4.303 4.340 -0.001 0.000 0.223 62 L C 1.568 178.444 176.870 0.009 0.000 1.140 62 L CA 1.533 56.379 54.840 0.010 0.000 0.842 62 L CB -0.496 41.587 42.059 0.041 0.000 0.953 62 L HN 0.339 nan 8.230 nan 0.000 0.452 63 E N -2.177 118.014 120.200 -0.014 0.000 2.441 63 E HA 0.147 4.496 4.350 -0.001 0.000 0.207 63 E C 0.189 176.664 176.600 -0.207 0.000 0.803 63 E CA 0.005 56.392 56.400 -0.021 0.000 1.240 63 E CB 0.587 30.407 29.700 0.200 0.000 1.233 63 E HN 0.090 nan 8.360 nan 0.000 0.590 64 N N 0.833 119.385 118.700 -0.247 0.000 2.722 64 N HA 0.130 4.869 4.740 -0.001 0.000 0.242 64 N C -0.285 175.100 175.510 -0.209 0.000 1.398 64 N CA 0.057 52.903 53.050 -0.341 0.000 0.755 64 N CB 0.615 38.715 38.487 -0.645 0.000 1.268 64 N HN -0.131 nan 8.380 nan 0.000 0.522 65 K N 0.331 120.641 120.400 -0.150 0.000 2.103 65 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 65 K C 1.329 177.876 176.600 -0.089 0.000 1.048 65 K CA 1.225 57.453 56.287 -0.099 0.000 0.930 65 K CB 0.260 32.714 32.500 -0.077 0.000 0.716 65 K HN 0.489 nan 8.250 nan 0.000 0.444 66 E N 0.265 120.402 120.200 -0.106 0.000 2.110 66 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 66 E C 1.813 178.370 176.600 -0.073 0.000 0.988 66 E CA 0.816 57.166 56.400 -0.084 0.000 0.804 66 E CB 0.101 29.745 29.700 -0.093 0.000 0.745 66 E HN 0.101 nan 8.360 nan 0.000 0.458 67 L N 0.081 121.248 121.223 -0.093 0.000 2.095 67 L HA -0.095 4.245 4.340 -0.001 0.000 0.204 67 L C 2.240 179.093 176.870 -0.027 0.000 1.080 67 L CA 0.998 55.802 54.840 -0.059 0.000 0.759 67 L CB -0.405 41.613 42.059 -0.068 0.000 0.914 67 L HN -0.041 nan 8.230 nan 0.000 0.439 68 V N -0.051 119.838 119.914 -0.042 0.000 2.278 68 V HA -0.366 3.753 4.120 -0.001 0.000 0.251 68 V C 2.548 178.643 176.094 0.001 0.000 1.062 68 V CA 2.329 64.623 62.300 -0.011 0.000 1.038 68 V CB -0.608 31.199 31.823 -0.027 0.000 0.646 68 V HN 0.427 nan 8.190 nan 0.000 0.447 69 L N -0.925 120.289 121.223 -0.015 0.000 2.093 69 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 69 L C 2.692 179.560 176.870 -0.004 0.000 1.085 69 L CA 1.629 56.463 54.840 -0.009 0.000 0.755 69 L CB -0.593 41.456 42.059 -0.017 0.000 0.904 69 L HN 0.218 nan 8.230 nan 0.000 0.435 70 R N 0.501 120.996 120.500 -0.009 0.000 2.096 70 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 70 R C 2.274 178.576 176.300 0.004 0.000 1.127 70 R CA 1.308 57.405 56.100 -0.005 0.000 0.968 70 R CB -0.185 30.109 30.300 -0.011 0.000 0.861 70 R HN 0.278 nan 8.270 nan 0.000 0.440 71 I N 0.711 121.291 120.570 0.016 0.000 2.113 71 I HA -0.340 3.829 4.170 -0.001 0.000 0.238 71 I C 2.120 178.250 176.117 0.021 0.000 1.070 71 I CA 1.319 62.635 61.300 0.026 0.000 1.332 71 I CB -0.312 37.725 38.000 0.062 0.000 1.044 71 I HN 0.189 nan 8.210 nan 0.000 0.402 72 L N -0.064 121.174 121.223 0.025 0.000 2.064 72 L HA -0.296 4.043 4.340 -0.001 0.000 0.216 72 L C 2.586 179.464 176.870 0.014 0.000 1.077 72 L CA 1.869 56.722 54.840 0.022 0.000 0.766 72 L CB -1.458 40.613 42.059 0.020 0.000 0.890 72 L HN 0.331 nan 8.230 nan 0.000 0.435 73 T N -0.568 113.991 114.554 0.009 0.000 2.737 73 T HA -0.105 4.245 4.350 -0.001 0.000 0.265 73 T C 2.037 176.740 174.700 0.005 0.000 1.038 73 T CA 1.245 63.349 62.100 0.006 0.000 1.144 73 T CB -0.130 68.739 68.868 0.002 0.000 0.866 73 T HN 0.066 nan 8.240 nan 0.000 0.434 74 V N 2.719 122.635 119.914 0.002 0.000 2.307 74 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 74 V C 2.701 178.794 176.094 -0.001 0.000 1.045 74 V CA 1.972 64.271 62.300 -0.002 0.000 1.024 74 V CB -0.711 31.106 31.823 -0.011 0.000 0.651 74 V HN 0.524 nan 8.190 nan 0.000 0.449 75 R N 1.113 121.613 120.500 -0.000 0.000 2.103 75 R HA -0.269 4.071 4.340 -0.001 0.000 0.242 75 R C 2.135 178.443 176.300 0.014 0.000 1.142 75 R CA 2.413 58.515 56.100 0.003 0.000 0.960 75 R CB -0.683 29.622 30.300 0.007 0.000 0.858 75 R HN 0.623 nan 8.270 nan 0.000 0.439 76 E N 0.608 120.817 120.200 0.014 0.000 2.106 76 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 76 E C 1.497 178.106 176.600 0.017 0.000 0.984 76 E CA 1.173 57.583 56.400 0.016 0.000 0.806 76 E CB 0.032 29.740 29.700 0.013 0.000 0.750 76 E HN 0.435 nan 8.360 nan 0.000 0.458 77 N N 0.716 119.424 118.700 0.014 0.000 2.069 77 N HA -0.176 4.563 4.740 -0.001 0.000 0.191 77 N C 2.065 177.591 175.510 0.026 0.000 1.031 77 N CA 1.090 54.150 53.050 0.017 0.000 0.852 77 N CB -0.355 38.140 38.487 0.013 0.000 1.018 77 N HN 0.244 nan 8.380 nan 0.000 0.423 78 L N 0.986 122.224 121.223 0.025 0.000 2.012 78 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 78 L C 2.538 179.438 176.870 0.050 0.000 1.073 78 L CA 1.311 56.173 54.840 0.037 0.000 0.748 78 L CB -0.612 41.462 42.059 0.025 0.000 0.891 78 L HN 0.121 nan 8.230 nan 0.000 0.431 79 A N -0.210 122.634 122.820 0.041 0.000 1.917 79 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 79 A C 2.167 179.771 177.584 0.032 0.000 1.182 79 A CA 2.072 54.134 52.037 0.042 0.000 0.633 79 A CB -0.497 18.522 19.000 0.033 0.000 0.819 79 A HN 0.466 nan 8.150 nan 0.000 0.448 80 E N -1.153 119.061 120.200 0.025 0.000 2.216 80 E HA -0.002 4.348 4.350 -0.001 0.000 0.192 80 E C 1.998 178.614 176.600 0.026 0.000 0.988 80 E CA 0.518 56.925 56.400 0.011 0.000 0.834 80 E CB -0.213 29.492 29.700 0.008 0.000 0.772 80 E HN 0.613 nan 8.360 nan 0.000 0.479 81 G N -0.230 108.607 108.800 0.062 0.000 2.484 81 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.218 81 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.218 81 G C 1.412 176.437 174.900 0.208 0.000 1.130 81 G CA 0.466 45.637 45.100 0.118 0.000 0.784 81 G HN 0.156 nan 8.290 nan 0.000 0.543 82 V N -0.738 119.269 119.914 0.155 0.000 3.159 82 V HA 0.190 4.310 4.120 -0.001 0.000 0.234 82 V C 2.298 178.481 176.094 0.149 0.000 1.313 82 V CA -0.044 62.390 62.300 0.222 0.000 1.271 82 V CB 0.284 32.204 31.823 0.162 0.000 1.053 82 V HN 0.147 nan 8.190 nan 0.000 0.476 83 L N 1.118 122.374 121.223 0.055 0.000 2.021 83 L HA -0.237 4.103 4.340 -0.001 0.000 0.215 83 L C 2.470 179.314 176.870 -0.045 0.000 1.074 83 L CA 2.547 57.397 54.840 0.015 0.000 0.760 83 L CB -0.881 41.176 42.059 -0.003 0.000 0.889 83 L HN 0.539 nan 8.230 nan 0.000 0.433 84 E N -0.849 119.245 120.200 -0.176 0.000 2.118 84 E HA -0.261 4.089 4.350 -0.001 0.000 0.195 84 E C 1.924 178.339 176.600 -0.309 0.000 0.992 84 E CA 1.370 57.581 56.400 -0.315 0.000 0.804 84 E CB -0.235 29.155 29.700 -0.516 0.000 0.741 84 E HN 0.549 nan 8.360 nan 0.000 0.458 85 F N 0.069 120.027 119.950 0.013 0.000 2.804 85 F HA 0.023 4.550 4.527 -0.001 0.000 0.303 85 F C 1.629 177.435 175.800 0.010 0.000 1.154 85 F CA -0.481 57.526 58.000 0.012 0.000 1.401 85 F CB 0.202 39.210 39.000 0.013 0.000 1.106 85 F HN 0.097 nan 8.300 nan 0.000 0.568 86 L N 0.789 122.091 121.223 0.131 0.000 2.068 86 L HA 0.042 4.382 4.340 -0.001 0.000 0.204 86 L C -0.259 176.645 176.870 0.058 0.000 1.076 86 L CA 1.511 56.406 54.840 0.091 0.000 0.753 86 L CB -1.995 40.100 42.059 0.059 0.000 0.910 86 L HN -0.070 nan 8.230 nan 0.000 0.439 87 P HA -0.202 nan 4.420 nan 0.000 0.215 87 P C 1.534 178.855 177.300 0.035 0.000 1.157 87 P CA 1.212 64.327 63.100 0.025 0.000 0.868 87 P CB 0.168 31.877 31.700 0.014 0.000 0.788 88 E N -0.654 119.578 120.200 0.053 0.000 2.070 88 E HA -0.219 4.131 4.350 -0.001 0.000 0.197 88 E C 1.976 178.606 176.600 0.050 0.000 1.004 88 E CA 1.745 58.179 56.400 0.056 0.000 0.805 88 E CB -0.664 29.086 29.700 0.083 0.000 0.744 88 E HN 0.095 nan 8.360 nan 0.000 0.451 89 M N -0.655 118.983 119.600 0.063 0.000 2.132 89 M HA -0.141 4.339 4.480 -0.001 0.000 0.263 89 M C 2.220 178.535 176.300 0.026 0.000 1.065 89 M CA 1.032 56.359 55.300 0.045 0.000 1.122 89 M CB 0.034 32.668 32.600 0.056 0.000 1.365 89 M HN 0.086 nan 8.290 nan 0.000 0.411 90 V N 0.230 120.158 119.914 0.022 0.000 2.323 90 V HA -0.228 3.891 4.120 -0.001 0.000 0.244 90 V C 2.273 178.370 176.094 0.005 0.000 1.041 90 V CA 1.309 63.612 62.300 0.005 0.000 1.025 90 V CB -0.611 31.209 31.823 -0.006 0.000 0.656 90 V HN 0.366 nan 8.190 nan 0.000 0.451 91 L N 0.475 121.704 121.223 0.010 0.000 2.012 91 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 91 L C 2.712 179.590 176.870 0.013 0.000 1.073 91 L CA 2.519 57.366 54.840 0.010 0.000 0.748 91 L CB -1.045 41.022 42.059 0.014 0.000 0.891 91 L HN 0.399 nan 8.230 nan 0.000 0.431 92 S N -1.280 114.429 115.700 0.015 0.000 2.370 92 S HA -0.288 4.182 4.470 -0.001 0.000 0.226 92 S C 1.982 176.587 174.600 0.009 0.000 1.033 92 S CA 1.759 59.967 58.200 0.013 0.000 1.011 92 S CB -0.278 62.931 63.200 0.015 0.000 0.852 92 S HN 0.675 nan 8.310 nan 0.000 0.457 93 Q N -0.024 119.781 119.800 0.008 0.000 2.124 93 Q HA 0.007 4.347 4.340 -0.001 0.000 0.202 93 Q C 2.205 178.210 176.000 0.010 0.000 0.977 93 Q CA 1.738 57.544 55.803 0.005 0.000 0.850 93 Q CB -0.232 28.508 28.738 0.003 0.000 0.901 93 Q HN 0.611 nan 8.270 nan 0.000 0.429 94 I N 0.533 121.110 120.570 0.011 0.000 2.252 94 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 94 I C 2.121 178.253 176.117 0.025 0.000 1.102 94 I CA 1.143 62.455 61.300 0.019 0.000 1.385 94 I CB -0.108 37.898 38.000 0.009 0.000 1.064 94 I HN 0.138 nan 8.210 nan 0.000 0.414 95 K N 0.189 120.599 120.400 0.017 0.000 2.032 95 K HA -0.288 4.031 4.320 -0.001 0.000 0.209 95 K C 2.126 178.733 176.600 0.012 0.000 1.048 95 K CA 1.662 57.959 56.287 0.016 0.000 0.927 95 K CB -0.329 32.179 32.500 0.013 0.000 0.712 95 K HN 0.387 nan 8.250 nan 0.000 0.441 96 Q N 0.625 120.428 119.800 0.004 0.000 2.084 96 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 96 Q C 2.232 178.218 176.000 -0.023 0.000 0.978 96 Q CA 1.832 57.629 55.803 -0.010 0.000 0.844 96 Q CB -0.031 28.699 28.738 -0.013 0.000 0.898 96 Q HN 0.188 nan 8.270 nan 0.000 0.426 97 S N 0.033 115.731 115.700 -0.004 0.000 2.371 97 S HA -0.107 4.362 4.470 -0.001 0.000 0.224 97 S C 1.603 176.244 174.600 0.068 0.000 1.029 97 S CA 1.148 59.344 58.200 -0.006 0.000 0.978 97 S CB -0.209 63.037 63.200 0.077 0.000 0.833 97 S HN 0.441 nan 8.310 nan 0.000 0.466 98 N N 1.556 120.314 118.700 0.097 0.000 2.036 98 N HA -0.072 4.668 4.740 -0.001 0.000 0.195 98 N C 1.885 177.433 175.510 0.063 0.000 1.037 98 N CA 1.541 54.651 53.050 0.101 0.000 0.855 98 N CB -1.380 37.142 38.487 0.058 0.000 1.033 98 N HN 0.520 nan 8.380 nan 0.000 0.423 99 G N 1.474 110.287 108.800 0.021 0.000 2.529 99 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.219 99 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.219 99 G C 1.499 176.386 174.900 -0.021 0.000 1.177 99 G CA 1.078 46.178 45.100 0.001 0.000 0.773 99 G HN 0.327 nan 8.290 nan 0.000 0.573 100 N N 0.151 118.805 118.700 -0.077 0.000 2.142 100 N HA -0.072 4.668 4.740 -0.001 0.000 0.186 100 N C 1.909 177.338 175.510 -0.134 0.000 1.023 100 N CA 1.065 54.030 53.050 -0.141 0.000 0.852 100 N CB -0.566 37.779 38.487 -0.235 0.000 0.998 100 N HN 0.388 nan 8.380 nan 0.000 0.424 101 H N 1.060 120.128 119.070 -0.004 0.000 2.357 101 H HA 0.068 4.623 4.556 -0.001 0.000 0.301 101 H C 2.124 177.450 175.328 -0.003 0.000 1.082 101 H CA 0.954 56.999 56.048 -0.004 0.000 1.342 101 H CB 0.085 29.844 29.762 -0.006 0.000 1.389 101 H HN 0.196 nan 8.280 nan 0.000 0.511 102 R N 0.489 121.057 120.500 0.113 0.000 2.070 102 R HA -0.082 4.258 4.340 -0.001 0.000 0.233 102 R C 2.662 178.985 176.300 0.037 0.000 1.137 102 R CA 1.140 57.277 56.100 0.062 0.000 0.945 102 R CB -0.068 30.259 30.300 0.043 0.000 0.845 102 R HN 0.191 nan 8.270 nan 0.000 0.430 103 R N -0.302 120.210 120.500 0.020 0.000 2.080 103 R HA -0.159 4.180 4.340 -0.001 0.000 0.236 103 R C 2.536 178.843 176.300 0.011 0.000 1.137 103 R CA 1.887 57.992 56.100 0.008 0.000 0.943 103 R CB -0.489 29.807 30.300 -0.007 0.000 0.846 103 R HN 0.139 nan 8.270 nan 0.000 0.431 104 S N 0.716 116.424 115.700 0.013 0.000 2.359 104 S HA -0.166 4.304 4.470 -0.001 0.000 0.223 104 S C 1.878 176.496 174.600 0.030 0.000 1.039 104 S CA 1.847 60.059 58.200 0.020 0.000 1.042 104 S CB -0.208 63.011 63.200 0.031 0.000 0.915 104 S HN 0.343 nan 8.310 nan 0.000 0.439 105 L N 0.554 121.802 121.223 0.042 0.000 2.179 105 L HA 0.290 4.630 4.340 -0.001 0.000 0.208 105 L C 1.983 178.865 176.870 0.021 0.000 1.096 105 L CA 1.389 56.249 54.840 0.033 0.000 0.779 105 L CB -0.855 41.226 42.059 0.037 0.000 0.922 105 L HN 0.297 nan 8.230 nan 0.000 0.443 106 L N 0.318 121.554 121.223 0.020 0.000 2.093 106 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 106 L C 3.191 180.067 176.870 0.010 0.000 1.085 106 L CA 1.609 56.457 54.840 0.014 0.000 0.755 106 L CB -1.194 40.872 42.059 0.013 0.000 0.904 106 L HN 0.574 nan 8.230 nan 0.000 0.435 107 E N 0.623 120.829 120.200 0.010 0.000 2.051 107 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 107 E C 2.196 178.801 176.600 0.008 0.000 0.991 107 E CA 1.161 57.565 56.400 0.007 0.000 0.799 107 E CB -0.562 29.142 29.700 0.005 0.000 0.748 107 E HN 0.386 nan 8.360 nan 0.000 0.449 108 R N -0.274 120.233 120.500 0.011 0.000 2.127 108 R HA -0.010 4.329 4.340 -0.001 0.000 0.238 108 R C 2.555 178.860 176.300 0.008 0.000 1.134 108 R CA 1.200 57.306 56.100 0.010 0.000 0.975 108 R CB -0.684 29.625 30.300 0.014 0.000 0.865 108 R HN 0.435 nan 8.270 nan 0.000 0.447 109 L N 0.704 121.932 121.223 0.008 0.000 2.083 109 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 109 L C 2.488 179.361 176.870 0.005 0.000 1.083 109 L CA 1.920 56.764 54.840 0.006 0.000 0.752 109 L CB -0.449 41.614 42.059 0.007 0.000 0.899 109 L HN 0.357 nan 8.230 nan 0.000 0.433 110 T N -4.099 110.457 114.554 0.005 0.000 3.051 110 T HA 0.108 4.458 4.350 -0.001 0.000 0.255 110 T C 1.274 175.976 174.700 0.003 0.000 1.085 110 T CA 0.618 62.720 62.100 0.004 0.000 1.109 110 T CB -0.404 68.466 68.868 0.003 0.000 0.921 110 T HN 0.349 nan 8.240 nan 0.000 0.488 111 Q N 0.000 119.802 119.800 0.004 0.000 2.315 111 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 111 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 111 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481