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 3abm_1_F DATA FIRST_RESID 4 DATA SEQUENCE GGVPTDEEQA TGLEREVMLA ARKGQDPYNI LAPKATSGTK EDPNLVPSIT DATA SEQUENCE NKRIVGCICE EDNSTVIWFW LHKGEAQRCP SCGTHYKLVP HQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.900 174.900 -0.001 0.000 0.946 4 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 5 G N -2.136 106.663 108.800 -0.001 0.000 2.179 5 G HA2 0.048 4.008 3.960 0.000 0.000 0.220 5 G HA3 0.048 4.008 3.960 0.000 0.000 0.220 5 G C 0.073 174.973 174.900 -0.001 0.000 0.990 5 G CA 0.602 45.701 45.100 -0.001 0.000 0.646 5 G HN 1.611 nan 8.290 nan 0.000 0.517 6 V N 2.807 122.721 119.914 -0.001 0.000 2.370 6 V HA 0.557 4.677 4.120 0.000 0.000 0.283 6 V C -1.228 174.864 176.094 -0.002 0.000 1.023 6 V CA -1.549 60.750 62.300 -0.002 0.000 0.857 6 V CB 1.413 33.235 31.823 -0.002 0.000 0.985 6 V HN 0.233 nan 8.190 nan 0.000 0.443 7 P HA 0.256 nan 4.420 nan 0.000 0.269 7 P C 0.014 177.313 177.300 -0.002 0.000 1.215 7 P CA -0.058 63.041 63.100 -0.002 0.000 0.780 7 P CB 0.387 32.085 31.700 -0.003 0.000 0.898 8 T N -2.557 111.996 114.554 -0.002 0.000 2.912 8 T HA 0.222 4.572 4.350 0.000 0.000 0.280 8 T C 0.819 175.518 174.700 -0.002 0.000 0.989 8 T CA -0.563 61.536 62.100 -0.002 0.000 0.995 8 T CB 0.859 69.726 68.868 -0.001 0.000 1.077 8 T HN 0.152 nan 8.240 nan 0.000 0.531 9 D N 0.067 120.466 120.400 -0.003 0.000 2.117 9 D HA -0.091 4.549 4.640 0.000 0.000 0.197 9 D C 1.888 178.186 176.300 -0.002 0.000 0.987 9 D CA 1.443 55.440 54.000 -0.004 0.000 0.829 9 D CB -0.297 40.501 40.800 -0.004 0.000 0.961 9 D HN 0.827 nan 8.370 nan 0.000 0.460 10 E N 1.381 121.581 120.200 -0.000 0.000 2.070 10 E HA -0.217 4.133 4.350 0.000 0.000 0.197 10 E C 1.741 178.341 176.600 0.000 0.000 1.004 10 E CA 1.575 57.976 56.400 0.001 0.000 0.805 10 E CB -0.143 29.558 29.700 0.002 0.000 0.744 10 E HN 0.340 nan 8.360 nan 0.000 0.451 11 E N -0.680 119.520 120.200 -0.000 0.000 2.107 11 E HA -0.134 4.216 4.350 0.000 0.000 0.191 11 E C 1.908 178.507 176.600 -0.002 0.000 0.982 11 E CA 1.209 57.609 56.400 -0.001 0.000 0.809 11 E CB 0.023 29.722 29.700 -0.001 0.000 0.756 11 E HN 0.335 nan 8.360 nan 0.000 0.459 12 Q N -0.316 119.482 119.800 -0.003 0.000 2.211 12 Q HA 0.249 4.589 4.340 0.000 0.000 0.242 12 Q C -0.140 175.856 176.000 -0.007 0.000 0.825 12 Q CA -0.103 55.698 55.803 -0.005 0.000 0.951 12 Q CB 0.803 29.538 28.738 -0.005 0.000 1.130 12 Q HN 0.117 nan 8.270 nan 0.000 0.496 13 A N 0.432 123.247 122.820 -0.008 0.000 2.466 13 A HA 0.419 4.739 4.320 0.000 0.000 0.238 13 A C 0.131 177.707 177.584 -0.013 0.000 1.074 13 A CA 0.615 52.645 52.037 -0.012 0.000 0.774 13 A CB 0.770 19.763 19.000 -0.012 0.000 1.015 13 A HN 0.257 nan 8.150 nan 0.000 0.498 14 T N -0.472 114.071 114.554 -0.018 0.000 2.681 14 T HA 0.626 4.976 4.350 0.000 0.000 0.296 14 T C 0.738 175.421 174.700 -0.028 0.000 1.157 14 T CA 1.101 63.190 62.100 -0.018 0.000 1.025 14 T CB 0.571 69.430 68.868 -0.015 0.000 1.441 14 T HN 2.582 nan 8.240 nan 0.000 0.504 15 G N 1.125 109.909 108.800 -0.027 0.000 2.602 15 G HA2 -0.269 3.691 3.960 0.000 0.000 0.306 15 G HA3 -0.269 3.691 3.960 0.000 0.000 0.306 15 G C 0.934 175.793 174.900 -0.069 0.000 1.301 15 G CA 0.747 45.823 45.100 -0.040 0.000 0.974 15 G HN 1.136 nan 8.290 nan 0.000 0.547 16 L N 0.906 122.062 121.223 -0.112 0.000 2.131 16 L HA 0.068 4.408 4.340 0.000 0.000 0.210 16 L C 2.687 179.450 176.870 -0.179 0.000 1.092 16 L CA 3.028 57.742 54.840 -0.209 0.000 0.759 16 L CB -0.600 41.289 42.059 -0.282 0.000 0.903 16 L HN 0.817 nan 8.230 nan 0.000 0.435 17 E N -0.549 119.583 120.200 -0.113 0.000 2.077 17 E HA -0.302 4.048 4.350 0.000 0.000 0.193 17 E C 2.415 178.981 176.600 -0.056 0.000 0.989 17 E CA 1.195 57.547 56.400 -0.081 0.000 0.800 17 E CB -0.174 29.494 29.700 -0.054 0.000 0.746 17 E HN 0.493 nan 8.360 nan 0.000 0.452 18 R N 0.469 120.943 120.500 -0.043 0.000 2.092 18 R HA -0.141 4.199 4.340 0.000 0.000 0.231 18 R C 2.137 178.434 176.300 -0.005 0.000 1.119 18 R CA 1.632 57.721 56.100 -0.018 0.000 0.970 18 R CB -0.028 30.265 30.300 -0.011 0.000 0.864 18 R HN 0.248 nan 8.270 nan 0.000 0.440 19 E N -0.238 119.955 120.200 -0.012 0.000 2.085 19 E HA -0.190 4.160 4.350 0.000 0.000 0.194 19 E C 1.969 178.612 176.600 0.072 0.000 0.994 19 E CA 1.684 58.107 56.400 0.038 0.000 0.801 19 E CB 0.021 29.748 29.700 0.045 0.000 0.743 19 E HN 0.196 nan 8.360 nan 0.000 0.453 20 V N 1.509 121.428 119.914 0.008 0.000 2.358 20 V HA -0.259 3.861 4.120 0.000 0.000 0.246 20 V C 2.380 178.503 176.094 0.048 0.000 1.047 20 V CA 1.708 64.043 62.300 0.057 0.000 1.035 20 V CB -0.384 31.428 31.823 -0.017 0.000 0.658 20 V HN 0.337 nan 8.190 nan 0.000 0.452 21 M N -0.628 118.983 119.600 0.019 0.000 2.108 21 M HA -0.185 4.295 4.480 0.000 0.000 0.261 21 M C 2.058 178.373 176.300 0.026 0.000 1.066 21 M CA 2.027 57.337 55.300 0.018 0.000 1.107 21 M CB -0.129 32.474 32.600 0.006 0.000 1.356 21 M HN 0.265 nan 8.290 nan 0.000 0.406 22 L N -0.128 121.114 121.223 0.032 0.000 2.044 22 L HA -0.087 4.253 4.340 0.000 0.000 0.205 22 L C 2.814 179.708 176.870 0.039 0.000 1.075 22 L CA 1.032 55.891 54.840 0.032 0.000 0.747 22 L CB -1.008 41.070 42.059 0.033 0.000 0.903 22 L HN 0.392 nan 8.230 nan 0.000 0.435 23 A N 0.261 123.115 122.820 0.057 0.000 1.902 23 A HA -0.191 4.129 4.320 0.000 0.000 0.217 23 A C 2.530 180.140 177.584 0.043 0.000 1.181 23 A CA 1.775 53.846 52.037 0.057 0.000 0.623 23 A CB -0.733 18.320 19.000 0.088 0.000 0.818 23 A HN 0.399 nan 8.150 nan 0.000 0.443 24 A N -0.493 122.355 122.820 0.046 0.000 1.940 24 A HA -0.197 4.123 4.320 0.000 0.000 0.219 24 A C 2.218 179.816 177.584 0.024 0.000 1.176 24 A CA 1.796 53.853 52.037 0.034 0.000 0.631 24 A CB -0.505 18.514 19.000 0.032 0.000 0.814 24 A HN 0.556 nan 8.150 nan 0.000 0.446 25 R N -0.119 120.394 120.500 0.023 0.000 2.091 25 R HA -0.116 4.224 4.340 0.000 0.000 0.238 25 R C 1.527 177.836 176.300 0.016 0.000 1.136 25 R CA 1.840 57.951 56.100 0.018 0.000 0.959 25 R CB -0.179 30.131 30.300 0.017 0.000 0.856 25 R HN 0.470 nan 8.270 nan 0.000 0.437 26 K N -0.997 119.415 120.400 0.019 0.000 2.487 26 K HA 0.088 4.408 4.320 0.000 0.000 0.192 26 K C 0.535 177.143 176.600 0.014 0.000 1.027 26 K CA 0.535 56.831 56.287 0.015 0.000 1.054 26 K CB 0.646 33.155 32.500 0.016 0.000 0.824 26 K HN 0.474 nan 8.250 nan 0.000 0.510 27 G N 1.922 110.731 108.800 0.015 0.000 2.176 27 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 27 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 27 G C -0.302 174.605 174.900 0.013 0.000 1.024 27 G CA 0.198 45.306 45.100 0.014 0.000 0.755 27 G HN 0.374 nan 8.290 nan 0.000 0.507 28 Q N -0.920 118.890 119.800 0.015 0.000 2.297 28 Q HA 0.623 4.963 4.340 0.000 0.000 0.269 28 Q C -0.798 175.211 176.000 0.015 0.000 1.051 28 Q CA -0.827 54.981 55.803 0.009 0.000 0.869 28 Q CB 1.602 30.343 28.738 0.004 0.000 1.346 28 Q HN 0.087 nan 8.270 nan 0.000 0.457 29 D N 0.357 120.756 120.400 -0.002 0.000 2.879 29 D HA 0.216 4.856 4.640 0.000 0.000 0.351 29 D C -1.888 174.378 176.300 -0.057 0.000 1.239 29 D CA -1.633 52.369 54.000 0.003 0.000 0.771 29 D CB 0.756 41.561 40.800 0.007 0.000 1.176 29 D HN 0.250 nan 8.370 nan 0.000 0.496 30 P HA -0.080 nan 4.420 nan 0.000 0.225 30 P C 0.432 177.370 177.300 -0.602 0.000 1.148 30 P CA 0.746 63.620 63.100 -0.376 0.000 0.779 30 P CB 0.032 31.410 31.700 -0.537 0.000 0.780 31 Y N -0.625 119.675 120.300 -0.001 0.000 2.658 31 Y HA 0.255 4.805 4.550 0.000 0.000 0.276 31 Y C 0.658 176.556 175.900 -0.004 0.000 1.167 31 Y CA -0.534 57.564 58.100 -0.004 0.000 1.230 31 Y CB -0.551 37.907 38.460 -0.004 0.000 1.144 31 Y HN -0.116 nan 8.280 nan 0.000 0.529 32 N N 0.683 119.413 118.700 0.050 0.000 2.740 32 N HA -0.242 4.498 4.740 0.000 0.000 0.248 32 N C 0.714 176.255 175.510 0.052 0.000 1.062 32 N CA 0.816 53.887 53.050 0.036 0.000 0.704 32 N CB -1.246 37.255 38.487 0.024 0.000 0.968 32 N HN 0.503 nan 8.380 nan 0.000 0.547 33 I N -0.226 120.381 120.570 0.062 0.000 2.617 33 I HA -0.046 4.124 4.170 0.000 0.000 0.256 33 I C 1.178 177.315 176.117 0.033 0.000 1.167 33 I CA 0.957 62.288 61.300 0.050 0.000 1.469 33 I CB 0.160 38.194 38.000 0.057 0.000 1.098 33 I HN 0.135 nan 8.210 nan 0.000 0.436 34 L N 0.422 121.662 121.223 0.029 0.000 2.334 34 L HA 0.551 4.891 4.340 0.000 0.000 0.272 34 L C 0.199 177.080 176.870 0.018 0.000 1.020 34 L CA -0.879 53.974 54.840 0.021 0.000 0.812 34 L CB 1.484 43.554 42.059 0.019 0.000 1.264 34 L HN -0.045 nan 8.230 nan 0.000 0.439 35 A N 3.227 126.057 122.820 0.016 0.000 2.409 35 A HA 0.522 4.842 4.320 0.000 0.000 0.267 35 A C -2.026 175.567 177.584 0.015 0.000 1.127 35 A CA -0.993 51.053 52.037 0.015 0.000 0.795 35 A CB -0.559 18.449 19.000 0.012 0.000 1.061 35 A HN 0.499 nan 8.150 nan 0.000 0.502 36 P HA 0.293 nan 4.420 nan 0.000 0.271 36 P C -0.725 176.587 177.300 0.020 0.000 1.218 36 P CA -0.322 62.790 63.100 0.021 0.000 0.780 36 P CB 0.644 32.361 31.700 0.030 0.000 0.901 37 K N 1.121 121.530 120.400 0.016 0.000 2.172 37 K HA 0.549 4.869 4.320 0.000 0.000 0.276 37 K C -0.152 176.454 176.600 0.010 0.000 1.013 37 K CA -0.416 55.877 56.287 0.011 0.000 0.913 37 K CB 0.719 33.223 32.500 0.005 0.000 1.055 37 K HN 0.581 nan 8.250 nan 0.000 0.461 38 A N 2.634 125.457 122.820 0.005 0.000 2.462 38 A HA 0.252 4.572 4.320 0.000 0.000 0.243 38 A C 0.500 178.070 177.584 -0.024 0.000 1.076 38 A CA 0.055 52.086 52.037 -0.010 0.000 0.773 38 A CB -0.331 18.660 19.000 -0.014 0.000 1.010 38 A HN 0.886 nan 8.150 nan 0.000 0.493 39 T N -0.554 113.975 114.554 -0.042 0.000 2.833 39 T HA 0.285 4.635 4.350 0.000 0.000 0.312 39 T C 1.398 176.067 174.700 -0.052 0.000 1.085 39 T CA 0.274 62.349 62.100 -0.042 0.000 0.955 39 T CB 0.118 68.957 68.868 -0.048 0.000 1.353 39 T HN 1.201 nan 8.240 nan 0.000 0.544 40 S N -1.239 114.432 115.700 -0.048 0.000 2.555 40 S HA 0.256 4.726 4.470 0.000 0.000 0.230 40 S C 1.919 176.485 174.600 -0.056 0.000 0.978 40 S CA 0.357 58.530 58.200 -0.045 0.000 0.934 40 S CB -1.155 62.022 63.200 -0.038 0.000 0.766 40 S HN 2.049 nan 8.310 nan 0.000 0.533 41 G N 1.586 110.337 108.800 -0.081 0.000 2.155 41 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 41 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 41 G C 0.278 175.167 174.900 -0.018 0.000 0.983 41 G CA 0.633 45.679 45.100 -0.089 0.000 0.676 41 G HN 1.121 nan 8.290 nan 0.000 0.528 42 T N -2.941 111.560 114.554 -0.087 0.000 2.770 42 T HA 0.528 4.878 4.350 0.000 0.000 0.281 42 T C 1.448 175.853 174.700 -0.493 0.000 0.981 42 T CA 0.512 62.494 62.100 -0.197 0.000 0.955 42 T CB 1.401 70.181 68.868 -0.147 0.000 1.060 42 T HN 0.225 nan 8.240 nan 0.000 0.531 43 K N -0.048 119.906 120.400 -0.743 0.000 2.147 43 K HA -0.127 4.193 4.320 0.000 0.000 0.205 43 K C 1.691 178.117 176.600 -0.289 0.000 1.049 43 K CA 1.565 57.415 56.287 -0.728 0.000 0.936 43 K CB -0.096 32.136 32.500 -0.447 0.000 0.722 43 K HN 0.667 nan 8.250 nan 0.000 0.446 44 E N -0.081 119.999 120.200 -0.201 0.000 2.447 44 E HA -0.021 4.329 4.350 0.000 0.000 0.195 44 E C -0.340 176.207 176.600 -0.089 0.000 1.028 44 E CA 0.437 56.771 56.400 -0.110 0.000 0.876 44 E CB 0.539 30.189 29.700 -0.082 0.000 0.885 44 E HN 0.166 nan 8.360 nan 0.000 0.500 45 D N 0.595 120.930 120.400 -0.108 0.000 2.739 45 D HA 0.119 4.759 4.640 0.000 0.000 0.335 45 D C -2.686 173.567 176.300 -0.078 0.000 1.216 45 D CA -2.455 51.501 54.000 -0.074 0.000 0.808 45 D CB 0.559 41.321 40.800 -0.064 0.000 1.121 45 D HN -0.128 nan 8.370 nan 0.000 0.499 46 P HA 0.140 nan 4.420 nan 0.000 0.274 46 P C -0.182 177.084 177.300 -0.058 0.000 1.237 46 P CA -0.480 62.592 63.100 -0.047 0.000 0.793 46 P CB 0.856 32.568 31.700 0.019 0.000 0.977 47 N N 1.243 119.861 118.700 -0.137 0.000 2.483 47 N HA 0.101 4.841 4.740 0.000 0.000 0.264 47 N C -0.405 175.135 175.510 0.050 0.000 1.197 47 N CA -0.028 52.973 53.050 -0.083 0.000 0.927 47 N CB 0.108 38.468 38.487 -0.212 0.000 1.065 47 N HN 0.285 nan 8.380 nan 0.000 0.461 48 L N 2.973 124.233 121.223 0.062 0.000 2.272 48 L HA 0.329 4.669 4.340 0.000 0.000 0.289 48 L C -0.177 176.750 176.870 0.094 0.000 1.032 48 L CA -0.615 54.272 54.840 0.078 0.000 0.810 48 L CB 1.403 43.489 42.059 0.045 0.000 1.205 48 L HN 0.204 nan 8.230 nan 0.000 0.422 49 V N 6.835 126.815 119.914 0.110 0.000 2.304 49 V HA 0.401 4.521 4.120 0.000 0.000 0.278 49 V C -2.097 174.034 176.094 0.061 0.000 1.018 49 V CA -1.553 60.804 62.300 0.095 0.000 0.814 49 V CB 1.562 33.455 31.823 0.117 0.000 1.021 49 V HN 0.614 nan 8.190 nan 0.000 0.440 50 P HA 0.410 nan 4.420 nan 0.000 0.274 50 P C -0.428 176.880 177.300 0.014 0.000 1.237 50 P CA -0.024 63.090 63.100 0.025 0.000 0.793 50 P CB 1.088 32.790 31.700 0.004 0.000 0.977 51 S N 0.137 115.844 115.700 0.011 0.000 2.588 51 S HA 0.461 4.931 4.470 0.000 0.000 0.269 51 S C 0.118 174.688 174.600 -0.050 0.000 1.157 51 S CA -0.744 57.450 58.200 -0.009 0.000 0.824 51 S CB 0.438 63.649 63.200 0.019 0.000 1.126 51 S HN 0.399 nan 8.310 nan 0.000 0.464 52 I N 0.599 121.105 120.570 -0.106 0.000 3.928 52 I HA 0.391 4.561 4.170 0.000 0.000 0.335 52 I C 0.370 176.250 176.117 -0.396 0.000 1.325 52 I CA -0.218 60.946 61.300 -0.227 0.000 1.107 52 I CB -0.178 37.718 38.000 -0.172 0.000 1.014 52 I HN 0.546 nan 8.210 nan 0.000 0.400 53 T N -2.516 111.914 114.554 -0.206 0.000 2.604 53 T HA 0.387 4.737 4.350 0.000 0.000 0.267 53 T C 0.344 175.076 174.700 0.052 0.000 0.923 53 T CA -0.696 61.317 62.100 -0.145 0.000 1.077 53 T CB 0.760 69.607 68.868 -0.035 0.000 1.392 53 T HN -0.042 nan 8.240 nan 0.000 0.531 54 N N 1.332 120.100 118.700 0.113 0.000 2.235 54 N HA 0.208 4.948 4.740 0.000 0.000 0.209 54 N C -0.295 175.266 175.510 0.085 0.000 1.122 54 N CA -0.072 53.058 53.050 0.133 0.000 0.845 54 N CB 0.069 38.646 38.487 0.150 0.000 1.004 54 N HN 0.657 nan 8.380 nan 0.000 0.499 55 K N -0.990 119.440 120.400 0.050 0.000 2.556 55 K HA 0.559 4.879 4.320 0.000 0.000 0.274 55 K C -1.165 175.546 176.600 0.185 0.000 0.966 55 K CA -0.949 55.352 56.287 0.024 0.000 0.865 55 K CB 2.622 34.984 32.500 -0.230 0.000 1.444 55 K HN -0.162 nan 8.250 nan 0.000 0.433 56 R N 1.940 122.565 120.500 0.210 0.000 2.643 56 R HA 0.417 4.757 4.340 0.000 0.000 0.269 56 R C -1.263 174.977 176.300 -0.100 0.000 1.037 56 R CA -0.725 55.442 56.100 0.112 0.000 0.894 56 R CB 1.658 31.962 30.300 0.008 0.000 1.238 56 R HN 0.761 nan 8.270 nan 0.000 0.459 57 I N 3.439 123.731 120.570 -0.463 0.000 2.496 57 I HA 0.152 4.322 4.170 0.000 0.000 0.285 57 I C -0.091 175.763 176.117 -0.438 0.000 1.080 57 I CA -0.349 60.544 61.300 -0.678 0.000 1.404 57 I CB 1.485 38.977 38.000 -0.846 0.000 1.403 57 I HN 0.256 nan 8.210 nan 0.000 0.539 58 V N 5.389 124.924 119.914 -0.632 0.000 2.547 58 V HA 0.621 4.741 4.120 0.000 0.000 0.299 58 V C 0.478 176.179 176.094 -0.655 0.000 1.040 58 V CA -0.458 61.407 62.300 -0.725 0.000 0.913 58 V CB 1.804 32.858 31.823 -1.282 0.000 0.992 58 V HN 0.886 nan 8.190 nan 0.000 0.449 59 G N 1.784 110.256 108.800 -0.547 0.000 2.470 59 G HA2 0.496 4.456 3.960 0.000 0.000 0.320 59 G HA3 0.496 4.456 3.960 0.000 0.000 0.320 59 G C -1.001 173.498 174.900 -0.668 0.000 1.245 59 G CA -0.338 44.175 45.100 -0.979 0.000 0.935 59 G HN 0.824 nan 8.290 nan 0.000 0.476 60 C N 4.381 123.367 119.300 -0.522 0.000 2.298 60 C HA 0.619 5.079 4.460 0.000 0.000 0.323 60 C C 0.258 175.122 174.990 -0.209 0.000 1.284 60 C CA -0.898 58.005 59.018 -0.192 0.000 1.577 60 C CB -0.937 26.856 27.740 0.088 0.000 2.249 60 C HN 0.582 nan 8.230 nan 0.000 0.497 61 I N 7.658 128.142 120.570 -0.142 0.000 2.269 61 I HA 0.168 4.338 4.170 0.000 0.000 0.293 61 I C 1.234 177.329 176.117 -0.037 0.000 1.106 61 I CA -0.278 60.960 61.300 -0.103 0.000 1.248 61 I CB 0.453 38.398 38.000 -0.091 0.000 1.444 61 I HN 0.775 nan 8.210 nan 0.000 0.497 62 C N 3.627 122.910 119.300 -0.029 0.000 2.432 62 C HA -0.087 4.373 4.460 0.000 0.000 0.277 62 C C 1.205 176.194 174.990 -0.002 0.000 1.249 62 C CA 0.667 59.685 59.018 -0.000 0.000 1.725 62 C CB -0.977 26.761 27.740 -0.004 0.000 2.028 62 C HN 0.644 nan 8.230 nan 0.000 0.477 63 E N -0.019 120.175 120.200 -0.011 0.000 2.277 63 E HA 0.292 4.642 4.350 0.000 0.000 0.266 63 E C -0.693 175.900 176.600 -0.013 0.000 0.901 63 E CA -0.496 55.898 56.400 -0.009 0.000 0.782 63 E CB 1.171 30.866 29.700 -0.008 0.000 1.228 63 E HN 0.311 nan 8.360 nan 0.000 0.424 64 E N 1.599 121.793 120.200 -0.009 0.000 2.465 64 E HA -0.130 4.220 4.350 0.000 0.000 0.260 64 E C -0.576 176.019 176.600 -0.010 0.000 0.980 64 E CA 0.525 56.919 56.400 -0.010 0.000 0.927 64 E CB 0.205 29.902 29.700 -0.006 0.000 0.934 64 E HN 0.478 nan 8.360 nan 0.000 0.459 65 D N 1.336 121.729 120.400 -0.011 0.000 2.792 65 D HA -0.190 4.450 4.640 0.000 0.000 0.192 65 D C -0.471 175.822 176.300 -0.010 0.000 1.007 65 D CA 0.740 54.735 54.000 -0.009 0.000 1.020 65 D CB -1.165 39.632 40.800 -0.005 0.000 1.089 65 D HN 0.478 nan 8.370 nan 0.000 0.438 66 N N 0.277 118.968 118.700 -0.016 0.000 2.353 66 N HA 0.076 4.816 4.740 0.000 0.000 0.248 66 N C 1.327 176.826 175.510 -0.018 0.000 1.240 66 N CA 1.092 54.131 53.050 -0.018 0.000 0.862 66 N CB 0.659 39.129 38.487 -0.029 0.000 1.086 66 N HN 0.278 nan 8.380 nan 0.000 0.453 67 S N -1.043 114.651 115.700 -0.009 0.000 2.503 67 S HA 0.049 4.519 4.470 0.000 0.000 0.215 67 S C 0.524 175.123 174.600 -0.001 0.000 1.003 67 S CA -0.052 58.147 58.200 -0.002 0.000 0.910 67 S CB 0.014 63.219 63.200 0.008 0.000 0.790 67 S HN 0.443 nan 8.310 nan 0.000 0.514 68 T N 3.576 118.123 114.554 -0.011 0.000 2.737 68 T HA 0.495 4.845 4.350 0.000 0.000 0.296 68 T C -0.186 174.465 174.700 -0.081 0.000 0.922 68 T CA -0.388 61.704 62.100 -0.013 0.000 1.079 68 T CB 1.123 69.988 68.868 -0.005 0.000 0.892 68 T HN 0.109 nan 8.240 nan 0.000 0.514 69 V N 5.028 124.862 119.914 -0.134 0.000 2.567 69 V HA 0.372 4.492 4.120 0.000 0.000 0.289 69 V C 0.286 176.061 176.094 -0.531 0.000 1.049 69 V CA -0.977 61.067 62.300 -0.427 0.000 0.969 69 V CB 1.114 32.495 31.823 -0.737 0.000 0.995 69 V HN 0.697 nan 8.190 nan 0.000 0.471 70 I N 3.255 123.522 120.570 -0.506 0.000 2.321 70 I HA 0.358 4.528 4.170 0.000 0.000 0.291 70 I C -0.643 175.284 176.117 -0.317 0.000 0.998 70 I CA -0.415 60.741 61.300 -0.239 0.000 1.227 70 I CB 1.108 39.088 38.000 -0.033 0.000 1.368 70 I HN 0.697 nan 8.210 nan 0.000 0.466 71 W N 8.115 129.433 121.300 0.030 0.000 2.573 71 W HA 0.621 5.281 4.660 0.000 0.000 0.326 71 W C -0.451 176.057 176.519 -0.017 0.000 1.049 71 W CA -0.605 56.660 57.345 -0.132 0.000 1.220 71 W CB 1.635 31.004 29.460 -0.152 0.000 1.373 71 W HN 0.356 nan 8.180 nan 0.000 0.507 72 F N -0.231 119.732 119.950 0.022 0.000 2.703 72 F HA 0.509 5.036 4.527 0.000 0.000 0.308 72 F C -1.328 174.427 175.800 -0.074 0.000 1.126 72 F CA -2.431 55.572 58.000 0.005 0.000 0.959 72 F CB 0.582 39.606 39.000 0.040 0.000 1.297 72 F HN 0.238 nan 8.300 nan 0.000 0.441 73 W N 3.424 124.797 121.300 0.123 0.000 2.304 73 W HA 0.530 5.190 4.660 0.000 0.000 0.313 73 W C -0.496 176.041 176.519 0.030 0.000 1.323 73 W CA -0.430 56.887 57.345 -0.047 0.000 1.223 73 W CB 1.283 30.699 29.460 -0.074 0.000 1.237 73 W HN 0.509 nan 8.180 nan 0.000 0.535 74 L N 6.023 127.329 121.223 0.139 0.000 2.264 74 L HA 0.317 4.657 4.340 0.000 0.000 0.289 74 L C -0.088 176.798 176.870 0.027 0.000 1.044 74 L CA -0.340 54.600 54.840 0.168 0.000 0.807 74 L CB -0.137 41.980 42.059 0.098 0.000 1.192 74 L HN 0.365 nan 8.230 nan 0.000 0.425 75 H N 3.199 122.397 119.070 0.214 0.000 2.525 75 H HA 0.246 4.802 4.556 0.000 0.000 0.340 75 H C -0.524 174.879 175.328 0.125 0.000 1.168 75 H CA -0.843 55.293 56.048 0.148 0.000 1.247 75 H CB 1.491 31.316 29.762 0.106 0.000 1.568 75 H HN 0.527 nan 8.280 nan 0.000 0.536 76 K N 0.908 121.435 120.400 0.212 0.000 2.451 76 K HA 0.281 4.601 4.320 0.000 0.000 0.280 76 K C 0.220 176.903 176.600 0.139 0.000 1.020 76 K CA 0.634 57.011 56.287 0.151 0.000 1.008 76 K CB 0.139 32.715 32.500 0.126 0.000 0.917 76 K HN 0.915 nan 8.250 nan 0.000 0.478 77 G N 2.465 111.334 108.800 0.114 0.000 2.302 77 G HA2 -0.108 3.852 3.960 0.000 0.000 0.264 77 G HA3 -0.108 3.852 3.960 0.000 0.000 0.264 77 G C -1.300 173.657 174.900 0.096 0.000 1.335 77 G CA -0.890 44.266 45.100 0.094 0.000 0.982 77 G HN 0.609 nan 8.290 nan 0.000 0.473 78 E N 0.382 120.633 120.200 0.086 0.000 2.437 78 E HA 0.411 4.761 4.350 0.000 0.000 0.263 78 E C 1.064 177.738 176.600 0.124 0.000 1.030 78 E CA 0.410 56.864 56.400 0.090 0.000 0.934 78 E CB 0.888 30.634 29.700 0.075 0.000 0.943 78 E HN 0.940 nan 8.360 nan 0.000 0.444 79 A N 3.535 126.439 122.820 0.140 0.000 2.531 79 A HA -0.034 4.286 4.320 0.000 0.000 0.236 79 A C 0.003 177.697 177.584 0.183 0.000 1.062 79 A CA 0.462 52.614 52.037 0.191 0.000 0.760 79 A CB 0.299 19.434 19.000 0.224 0.000 0.995 79 A HN 0.564 nan 8.150 nan 0.000 0.501 80 Q N 0.489 120.408 119.800 0.197 0.000 2.297 80 Q HA 0.535 4.875 4.340 0.000 0.000 0.268 80 Q C -0.641 175.387 176.000 0.046 0.000 1.045 80 Q CA -0.687 55.184 55.803 0.113 0.000 0.861 80 Q CB 1.989 30.826 28.738 0.165 0.000 1.344 80 Q HN 0.761 nan 8.270 nan 0.000 0.452 81 R N 0.119 120.529 120.500 -0.150 0.000 2.532 81 R HA 0.353 4.693 4.340 0.000 0.000 0.295 81 R C -0.623 175.482 176.300 -0.325 0.000 0.968 81 R CA -0.717 55.231 56.100 -0.253 0.000 0.916 81 R CB 1.491 31.563 30.300 -0.379 0.000 1.124 81 R HN 0.642 nan 8.270 nan 0.000 0.463 82 C N 5.152 124.353 119.300 -0.166 0.000 2.517 82 C HA 0.041 4.501 4.460 0.000 0.000 0.403 82 C C -0.696 174.136 174.990 -0.263 0.000 1.467 82 C CA -1.318 57.534 59.018 -0.276 0.000 1.542 82 C CB -0.027 27.770 27.740 0.096 0.000 2.482 82 C HN 0.671 nan 8.230 nan 0.000 0.610 83 P HA -0.065 nan 4.420 nan 0.000 0.234 83 P C 1.160 178.406 177.300 -0.090 0.000 1.167 83 P CA 1.428 64.419 63.100 -0.182 0.000 0.763 83 P CB 0.110 31.714 31.700 -0.159 0.000 0.835 84 S N -0.318 115.343 115.700 -0.065 0.000 2.517 84 S HA -0.021 4.449 4.470 0.000 0.000 0.228 84 S C 1.812 176.396 174.600 -0.026 0.000 1.060 84 S CA 0.867 59.047 58.200 -0.032 0.000 0.937 84 S CB -0.762 62.429 63.200 -0.014 0.000 0.840 84 S HN 0.335 nan 8.310 nan 0.000 0.546 85 C N 0.592 119.881 119.300 -0.017 0.000 3.038 85 C HA 0.735 5.195 4.460 0.000 0.000 0.279 85 C C 1.939 176.915 174.990 -0.024 0.000 1.276 85 C CA -0.058 58.953 59.018 -0.010 0.000 1.697 85 C CB -0.766 26.980 27.740 0.009 0.000 2.032 85 C HN 0.902 nan 8.230 nan 0.000 0.636 86 G N 2.117 110.881 108.800 -0.059 0.000 2.200 86 G HA2 -0.290 3.670 3.960 0.000 0.000 0.268 86 G HA3 -0.290 3.670 3.960 0.000 0.000 0.268 86 G C 0.307 175.129 174.900 -0.130 0.000 0.986 86 G CA 1.301 46.331 45.100 -0.116 0.000 0.677 86 G HN 1.345 nan 8.290 nan 0.000 0.532 87 T N -1.328 113.209 114.554 -0.028 0.000 2.937 87 T HA 0.395 4.745 4.350 0.000 0.000 0.316 87 T C 0.344 174.987 174.700 -0.095 0.000 1.079 87 T CA 0.322 62.405 62.100 -0.028 0.000 1.131 87 T CB 0.841 69.669 68.868 -0.066 0.000 1.000 87 T HN 0.397 nan 8.240 nan 0.000 0.549 88 H N 1.218 120.189 119.070 -0.165 0.000 2.467 88 H HA 0.551 5.107 4.556 0.000 0.000 0.331 88 H C -0.923 174.246 175.328 -0.266 0.000 1.120 88 H CA -0.173 55.825 56.048 -0.084 0.000 1.270 88 H CB 0.739 30.468 29.762 -0.055 0.000 1.466 88 H HN 0.673 nan 8.280 nan 0.000 0.504 89 Y N 0.578 120.997 120.300 0.198 0.000 2.512 89 Y HA 0.383 4.933 4.550 0.000 0.000 0.348 89 Y C -0.161 175.834 175.900 0.158 0.000 0.990 89 Y CA -0.910 57.293 58.100 0.171 0.000 1.033 89 Y CB 1.999 40.587 38.460 0.214 0.000 1.259 89 Y HN 0.411 nan 8.280 nan 0.000 0.461 90 K N 2.568 123.127 120.400 0.265 0.000 2.507 90 K HA 0.484 4.804 4.320 0.000 0.000 0.251 90 K C -1.806 174.891 176.600 0.161 0.000 0.943 90 K CA -0.872 55.528 56.287 0.189 0.000 0.794 90 K CB 1.683 34.258 32.500 0.125 0.000 1.188 90 K HN 0.627 nan 8.250 nan 0.000 0.428 91 L N 4.766 126.079 121.223 0.150 0.000 2.380 91 L HA 0.271 4.611 4.340 0.000 0.000 0.273 91 L C -0.575 176.355 176.870 0.100 0.000 1.138 91 L CA 0.005 54.917 54.840 0.121 0.000 0.832 91 L CB 1.367 43.498 42.059 0.121 0.000 1.124 91 L HN 0.415 nan 8.230 nan 0.000 0.454 92 V N 4.635 124.600 119.914 0.085 0.000 2.266 92 V HA 0.577 4.697 4.120 0.000 0.000 0.266 92 V C -2.400 173.742 176.094 0.081 0.000 1.036 92 V CA -1.510 60.835 62.300 0.074 0.000 0.828 92 V CB 0.199 32.056 31.823 0.057 0.000 1.081 92 V HN 0.687 nan 8.190 nan 0.000 0.449 93 P HA 0.198 nan 4.420 nan 0.000 0.272 93 P C -0.351 177.069 177.300 0.200 0.000 1.254 93 P CA 0.396 63.602 63.100 0.176 0.000 0.795 93 P CB 0.106 31.984 31.700 0.296 0.000 1.022 94 H N -1.666 117.411 119.070 0.012 0.000 3.934 94 H HA -0.127 4.429 4.556 0.000 0.000 0.263 94 H C 0.611 175.937 175.328 -0.004 0.000 0.639 94 H CA 1.198 57.249 56.048 0.005 0.000 0.754 94 H CB -0.760 29.007 29.762 0.008 0.000 1.253 94 H HN 0.480 nan 8.280 nan 0.000 0.299 95 Q N -0.246 119.569 119.800 0.025 0.000 7.948 95 Q HA 0.127 4.467 4.340 0.000 0.000 0.369 95 Q C -0.153 175.828 176.000 -0.032 0.000 0.947 95 Q CA 0.484 56.296 55.803 0.014 0.000 0.540 95 Q CB -0.529 28.231 28.738 0.036 0.000 0.159 95 Q HN 0.877 nan 8.270 nan 0.000 0.899 96 L N 0.000 121.191 121.223 -0.053 0.000 2.949 96 L HA 0.000 4.340 4.340 0.000 0.000 0.249 96 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 96 L CB 0.000 41.971 42.059 -0.146 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502