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 1ec6_1_A DATA FIRST_RESID 4 DATA SEQUENCE MKELVEIAVP ENLVGAILGK GGKTLVEYQE LTGARIQISK KGEFLPGTRN DATA SEQUENCE RRVTITGSPA ATQAAQYLIS QRVTYEQGVR ASNPQKV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.300 176.300 -0.001 0.000 1.140 4 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 4 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 5 K N 0.746 121.147 120.400 0.002 0.000 2.444 5 K HA 0.464 4.784 4.320 0.000 0.000 0.252 5 K C -0.017 176.586 176.600 0.004 0.000 0.993 5 K CA -0.823 55.466 56.287 0.003 0.000 0.847 5 K CB 2.584 35.086 32.500 0.004 0.000 1.340 5 K HN 0.676 nan 8.250 nan 0.000 0.446 6 E N 0.471 120.673 120.200 0.004 0.000 2.435 6 E HA 0.021 4.371 4.350 0.000 0.000 0.195 6 E C -0.235 176.369 176.600 0.006 0.000 1.029 6 E CA 0.405 56.808 56.400 0.005 0.000 0.865 6 E CB 0.358 30.061 29.700 0.004 0.000 0.833 6 E HN 0.205 nan 8.360 nan 0.000 0.510 7 L N 1.123 122.349 121.223 0.006 0.000 2.446 7 L HA 0.361 4.701 4.340 0.000 0.000 0.268 7 L C -1.374 175.501 176.870 0.008 0.000 0.975 7 L CA -0.650 54.194 54.840 0.007 0.000 0.848 7 L CB 1.463 43.526 42.059 0.007 0.000 1.225 7 L HN -0.275 nan 8.230 nan 0.000 0.410 8 V N 3.737 123.656 119.914 0.009 0.000 2.715 8 V HA 0.567 4.687 4.120 0.000 0.000 0.310 8 V C -0.539 175.561 176.094 0.010 0.000 1.054 8 V CA -0.624 61.682 62.300 0.010 0.000 0.928 8 V CB 2.163 33.992 31.823 0.011 0.000 1.007 8 V HN 0.733 nan 8.190 nan 0.000 0.437 9 E N 3.251 123.458 120.200 0.011 0.000 2.266 9 E HA 0.757 5.107 4.350 0.000 0.000 0.268 9 E C -1.359 175.249 176.600 0.014 0.000 0.879 9 E CA -0.638 55.769 56.400 0.013 0.000 0.762 9 E CB 2.829 32.538 29.700 0.014 0.000 1.199 9 E HN 0.655 nan 8.360 nan 0.000 0.422 10 I N -1.293 119.286 120.570 0.015 0.000 2.969 10 I HA 0.809 4.979 4.170 0.000 0.000 0.307 10 I C -0.930 175.201 176.117 0.023 0.000 1.149 10 I CA -1.445 59.864 61.300 0.015 0.000 1.008 10 I CB 2.149 40.153 38.000 0.007 0.000 1.232 10 I HN 0.448 nan 8.210 nan 0.000 0.435 11 A N 3.401 126.236 122.820 0.025 0.000 2.291 11 A HA 0.752 5.072 4.320 0.000 0.000 0.311 11 A C -0.806 176.797 177.584 0.033 0.000 1.224 11 A CA -0.570 51.489 52.037 0.036 0.000 0.821 11 A CB 1.095 20.116 19.000 0.035 0.000 1.172 11 A HN 0.481 nan 8.150 nan 0.000 0.494 12 V N 4.974 124.915 119.914 0.045 0.000 2.357 12 V HA 0.315 4.435 4.120 0.000 0.000 0.284 12 V C -2.301 173.820 176.094 0.045 0.000 1.018 12 V CA -1.857 60.466 62.300 0.038 0.000 0.841 12 V CB 1.427 33.275 31.823 0.042 0.000 0.991 12 V HN 0.756 nan 8.190 nan 0.000 0.437 13 P HA -0.074 nan 4.420 nan 0.000 0.266 13 P C 0.812 178.124 177.300 0.021 0.000 1.180 13 P CA 0.394 63.492 63.100 -0.003 0.000 0.765 13 P CB 0.785 32.474 31.700 -0.019 0.000 0.806 14 E N 3.816 124.017 120.200 0.002 0.000 2.077 14 E HA -0.257 4.093 4.350 0.000 0.000 0.193 14 E C 1.312 177.938 176.600 0.043 0.000 0.989 14 E CA 1.994 58.431 56.400 0.063 0.000 0.800 14 E CB -0.759 28.968 29.700 0.044 0.000 0.746 14 E HN 0.441 nan 8.360 nan 0.000 0.452 15 N N -0.042 118.663 118.700 0.007 0.000 2.571 15 N HA -0.105 4.635 4.740 0.000 0.000 0.189 15 N C 1.082 176.602 175.510 0.017 0.000 1.154 15 N CA 0.592 53.648 53.050 0.010 0.000 0.907 15 N CB 0.047 38.529 38.487 -0.008 0.000 0.977 15 N HN 0.249 nan 8.380 nan 0.000 0.449 16 L N -0.589 120.648 121.223 0.023 0.000 2.642 16 L HA 0.295 4.635 4.340 0.000 0.000 0.233 16 L C 1.936 178.833 176.870 0.044 0.000 1.077 16 L CA 0.158 55.015 54.840 0.028 0.000 0.879 16 L CB -0.412 41.658 42.059 0.019 0.000 1.151 16 L HN 0.018 nan 8.230 nan 0.000 0.495 17 V N 0.049 119.994 119.914 0.053 0.000 2.469 17 V HA -0.184 3.936 4.120 0.000 0.000 0.251 17 V C 2.270 178.399 176.094 0.059 0.000 1.064 17 V CA 2.047 64.384 62.300 0.062 0.000 1.066 17 V CB -0.527 31.341 31.823 0.076 0.000 0.667 17 V HN 0.519 nan 8.190 nan 0.000 0.461 18 G N -1.078 107.753 108.800 0.052 0.000 2.498 18 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 18 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 18 G C 1.638 176.565 174.900 0.045 0.000 1.119 18 G CA 0.838 45.965 45.100 0.044 0.000 0.766 18 G HN 0.729 nan 8.290 nan 0.000 0.552 19 A N 0.999 123.853 122.820 0.057 0.000 2.014 19 A HA 0.120 4.440 4.320 0.000 0.000 0.218 19 A C 2.291 179.927 177.584 0.087 0.000 1.163 19 A CA 1.262 53.340 52.037 0.070 0.000 0.652 19 A CB -0.274 18.777 19.000 0.085 0.000 0.808 19 A HN 0.728 nan 8.150 nan 0.000 0.449 20 I N -4.616 116.015 120.570 0.102 0.000 3.645 20 I HA 0.197 4.367 4.170 0.000 0.000 0.300 20 I C 1.791 177.968 176.117 0.099 0.000 1.260 20 I CA 0.350 61.747 61.300 0.162 0.000 1.365 20 I CB -0.017 38.093 38.000 0.183 0.000 1.077 20 I HN 0.112 nan 8.210 nan 0.000 0.439 21 L N 1.700 122.958 121.223 0.057 0.000 2.084 21 L HA 0.380 4.720 4.340 0.000 0.000 0.202 21 L C 1.353 178.221 176.870 -0.002 0.000 1.074 21 L CA 1.190 56.048 54.840 0.030 0.000 0.757 21 L CB -0.724 41.354 42.059 0.031 0.000 0.918 21 L HN 0.564 nan 8.230 nan 0.000 0.444 22 G N 0.280 109.080 108.800 -0.000 0.000 2.814 22 G HA2 -0.205 3.755 3.960 0.000 0.000 0.677 22 G HA3 -0.205 3.755 3.960 0.000 0.000 0.677 22 G C -0.589 174.302 174.900 -0.014 0.000 1.429 22 G CA -0.865 44.224 45.100 -0.018 0.000 0.868 22 G HN 0.020 nan 8.290 nan 0.000 0.553 23 K N 1.171 121.561 120.400 -0.016 0.000 2.437 23 K HA 0.321 4.641 4.320 0.000 0.000 0.277 23 K C 1.678 178.270 176.600 -0.014 0.000 1.073 23 K CA 1.572 57.852 56.287 -0.011 0.000 1.105 23 K CB -0.093 32.400 32.500 -0.012 0.000 0.881 23 K HN 2.284 nan 8.250 nan 0.000 0.475 24 G N 2.550 111.345 108.800 -0.008 0.000 2.166 24 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 24 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 24 G C 0.780 175.674 174.900 -0.010 0.000 0.986 24 G CA 0.901 45.996 45.100 -0.008 0.000 0.683 24 G HN 1.195 nan 8.290 nan 0.000 0.527 25 G N -0.200 108.594 108.800 -0.011 0.000 2.143 25 G HA2 -0.244 3.716 3.960 0.000 0.000 0.249 25 G HA3 -0.244 3.716 3.960 0.000 0.000 0.249 25 G C 1.136 176.020 174.900 -0.028 0.000 0.981 25 G CA 1.463 46.556 45.100 -0.012 0.000 0.665 25 G HN 1.836 nan 8.290 nan 0.000 0.528 26 K N -0.571 119.806 120.400 -0.039 0.000 2.280 26 K HA -0.020 4.300 4.320 0.000 0.000 0.202 26 K C 2.008 178.547 176.600 -0.102 0.000 1.047 26 K CA 1.926 58.179 56.287 -0.057 0.000 0.942 26 K CB -0.360 32.109 32.500 -0.052 0.000 0.739 26 K HN 0.284 nan 8.250 nan 0.000 0.457 27 T N 1.985 116.464 114.554 -0.125 0.000 2.809 27 T HA -0.031 4.319 4.350 0.000 0.000 0.260 27 T C 1.665 176.203 174.700 -0.270 0.000 1.039 27 T CA 0.621 62.569 62.100 -0.254 0.000 1.141 27 T CB -0.139 68.592 68.868 -0.229 0.000 0.869 27 T HN 0.109 nan 8.240 nan 0.000 0.437 28 L N 1.989 123.161 121.223 -0.086 0.000 1.990 28 L HA -0.110 4.230 4.340 0.000 0.000 0.213 28 L C 2.484 179.364 176.870 0.017 0.000 1.072 28 L CA 1.863 56.721 54.840 0.029 0.000 0.755 28 L CB -1.162 40.922 42.059 0.041 0.000 0.889 28 L HN 0.139 nan 8.230 nan 0.000 0.432 29 V N 0.316 120.219 119.914 -0.019 0.000 2.392 29 V HA -0.313 3.807 4.120 0.000 0.000 0.249 29 V C 2.658 178.738 176.094 -0.023 0.000 1.059 29 V CA 2.000 64.293 62.300 -0.012 0.000 1.051 29 V CB -0.638 31.171 31.823 -0.023 0.000 0.658 29 V HN 0.570 nan 8.190 nan 0.000 0.455 30 E N -0.533 119.613 120.200 -0.090 0.000 2.051 30 E HA -0.244 4.106 4.350 0.000 0.000 0.192 30 E C 2.229 178.811 176.600 -0.030 0.000 0.991 30 E CA 1.609 57.940 56.400 -0.115 0.000 0.799 30 E CB -0.229 29.323 29.700 -0.247 0.000 0.748 30 E HN 0.648 nan 8.360 nan 0.000 0.449 31 Y N 1.183 121.480 120.300 -0.004 0.000 2.333 31 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 31 Y C 2.366 178.268 175.900 0.004 0.000 1.144 31 Y CA 1.147 59.247 58.100 -0.001 0.000 1.228 31 Y CB -0.417 38.041 38.460 -0.002 0.000 0.985 31 Y HN 0.193 nan 8.280 nan 0.000 0.542 32 Q N -0.351 119.543 119.800 0.156 0.000 2.083 32 Q HA -0.157 4.183 4.340 0.000 0.000 0.198 32 Q C 2.023 178.061 176.000 0.064 0.000 0.969 32 Q CA 1.286 57.144 55.803 0.091 0.000 0.838 32 Q CB -0.063 28.713 28.738 0.063 0.000 0.900 32 Q HN 0.550 nan 8.270 nan 0.000 0.436 33 E N 0.575 120.805 120.200 0.050 0.000 2.047 33 E HA -0.155 4.195 4.350 0.000 0.000 0.191 33 E C 1.976 178.602 176.600 0.043 0.000 0.987 33 E CA 0.739 57.159 56.400 0.033 0.000 0.799 33 E CB 0.021 29.730 29.700 0.016 0.000 0.752 33 E HN 0.253 nan 8.360 nan 0.000 0.449 34 L N 0.493 121.754 121.223 0.064 0.000 2.093 34 L HA -0.152 4.188 4.340 0.000 0.000 0.208 34 L C 2.607 179.518 176.870 0.067 0.000 1.085 34 L CA 1.608 56.492 54.840 0.073 0.000 0.755 34 L CB -0.231 41.897 42.059 0.116 0.000 0.904 34 L HN 0.346 nan 8.230 nan 0.000 0.435 35 T N -5.573 109.025 114.554 0.073 0.000 3.015 35 T HA 0.215 4.565 4.350 0.000 0.000 0.250 35 T C 1.472 176.195 174.700 0.038 0.000 1.057 35 T CA 0.520 62.652 62.100 0.052 0.000 1.066 35 T CB 0.741 69.639 68.868 0.049 0.000 0.959 35 T HN 0.376 nan 8.240 nan 0.000 0.488 36 G N 1.458 110.282 108.800 0.039 0.000 2.179 36 G HA2 -0.008 3.952 3.960 0.000 0.000 0.260 36 G HA3 -0.008 3.952 3.960 0.000 0.000 0.260 36 G C 0.257 175.173 174.900 0.026 0.000 0.977 36 G CA 0.024 45.141 45.100 0.028 0.000 0.641 36 G HN 1.191 nan 8.290 nan 0.000 0.533 37 A N -0.476 122.362 122.820 0.031 0.000 2.282 37 A HA 0.868 5.188 4.320 0.000 0.000 0.319 37 A C 0.424 178.027 177.584 0.032 0.000 1.121 37 A CA -0.124 51.929 52.037 0.027 0.000 0.836 37 A CB 0.804 19.818 19.000 0.024 0.000 1.146 37 A HN 0.601 nan 8.150 nan 0.000 0.494 38 R N 0.939 121.454 120.500 0.025 0.000 2.294 38 R HA 0.585 4.925 4.340 0.000 0.000 0.319 38 R C -1.366 174.951 176.300 0.028 0.000 0.984 38 R CA -0.281 55.835 56.100 0.026 0.000 0.861 38 R CB 0.477 30.788 30.300 0.019 0.000 1.104 38 R HN 0.677 nan 8.270 nan 0.000 0.451 39 I N 3.664 124.256 120.570 0.036 0.000 2.354 39 I HA 0.237 4.407 4.170 0.000 0.000 0.292 39 I C -0.485 175.651 176.117 0.031 0.000 0.989 39 I CA -0.768 60.554 61.300 0.038 0.000 1.188 39 I CB 1.905 39.941 38.000 0.060 0.000 1.342 39 I HN 0.478 nan 8.210 nan 0.000 0.457 40 Q N 7.061 126.875 119.800 0.024 0.000 2.310 40 Q HA 0.584 4.924 4.340 0.000 0.000 0.270 40 Q C -1.516 174.494 176.000 0.017 0.000 1.025 40 Q CA -0.251 55.562 55.803 0.017 0.000 0.772 40 Q CB 1.602 30.347 28.738 0.011 0.000 1.253 40 Q HN 0.580 nan 8.270 nan 0.000 0.450 41 I N 2.481 123.060 120.570 0.016 0.000 2.437 41 I HA 0.393 4.563 4.170 0.000 0.000 0.298 41 I C 0.446 176.563 176.117 -0.001 0.000 0.984 41 I CA -1.023 60.287 61.300 0.016 0.000 1.214 41 I CB 1.847 39.862 38.000 0.025 0.000 1.365 41 I HN 0.820 nan 8.210 nan 0.000 0.469 42 S N 4.972 120.667 115.700 -0.008 0.000 2.572 42 S HA 0.113 4.583 4.470 0.000 0.000 0.267 42 S C 0.005 174.567 174.600 -0.062 0.000 1.361 42 S CA -0.433 57.744 58.200 -0.039 0.000 1.009 42 S CB 0.454 63.622 63.200 -0.053 0.000 0.888 42 S HN 0.495 nan 8.310 nan 0.000 0.553 43 K N 1.044 121.391 120.400 -0.087 0.000 2.258 43 K HA 0.149 4.469 4.320 0.000 0.000 0.264 43 K C 0.120 176.629 176.600 -0.152 0.000 1.007 43 K CA -0.347 55.884 56.287 -0.093 0.000 0.941 43 K CB 0.385 32.836 32.500 -0.083 0.000 0.966 43 K HN 0.551 nan 8.250 nan 0.000 0.480 44 K N 0.465 120.796 120.400 -0.114 0.000 2.511 44 K HA -0.075 4.245 4.320 0.000 0.000 0.280 44 K C 0.938 177.390 176.600 -0.247 0.000 1.008 44 K CA 0.940 57.147 56.287 -0.133 0.000 1.050 44 K CB 0.158 32.628 32.500 -0.050 0.000 0.889 44 K HN 0.931 nan 8.250 nan 0.000 0.484 45 G N 2.135 110.662 108.800 -0.456 0.000 2.199 45 G HA2 -0.329 3.631 3.960 0.000 0.000 0.254 45 G HA3 -0.329 3.631 3.960 0.000 0.000 0.254 45 G C -0.029 174.305 174.900 -0.943 0.000 0.982 45 G CA 0.340 45.090 45.100 -0.583 0.000 0.632 45 G HN 0.660 nan 8.290 nan 0.000 0.529 46 E N 0.363 120.025 120.200 -0.897 0.000 2.055 46 E HA 0.635 4.985 4.350 0.000 0.000 0.274 46 E C -0.245 175.956 176.600 -0.665 0.000 0.949 46 E CA -0.840 55.206 56.400 -0.588 0.000 0.775 46 E CB 0.144 29.671 29.700 -0.288 0.000 1.097 46 E HN 0.261 nan 8.360 nan 0.000 0.404 47 F N 2.298 122.251 119.950 0.004 0.000 2.618 47 F HA 0.385 4.912 4.527 -0.000 0.000 0.332 47 F C -0.046 175.757 175.800 0.003 0.000 1.061 47 F CA -1.505 56.498 58.000 0.004 0.000 0.974 47 F CB 0.694 39.696 39.000 0.003 0.000 1.310 47 F HN 0.157 nan 8.300 nan 0.000 0.491 48 L N 2.200 123.557 121.223 0.223 0.000 2.490 48 L HA 0.196 4.536 4.340 0.000 0.000 0.274 48 L C -2.169 174.770 176.870 0.116 0.000 1.201 48 L CA -1.507 53.404 54.840 0.118 0.000 0.869 48 L CB -0.498 41.610 42.059 0.083 0.000 1.123 48 L HN 0.245 nan 8.230 nan 0.000 0.484 49 P HA 0.031 nan 4.420 nan 0.000 0.264 49 P C 0.538 177.869 177.300 0.051 0.000 1.179 49 P CA 0.622 63.761 63.100 0.066 0.000 0.763 49 P CB 0.436 32.162 31.700 0.043 0.000 0.806 50 G N 0.572 109.399 108.800 0.045 0.000 2.295 50 G HA2 -0.159 3.801 3.960 0.000 0.000 0.287 50 G HA3 -0.159 3.801 3.960 0.000 0.000 0.287 50 G C 0.168 175.069 174.900 0.002 0.000 1.055 50 G CA 0.457 45.569 45.100 0.020 0.000 0.922 50 G HN 0.865 nan 8.290 nan 0.000 0.503 51 T N -2.189 112.363 114.554 -0.004 0.000 2.686 51 T HA 0.584 4.934 4.350 0.000 0.000 0.308 51 T C -0.212 174.367 174.700 -0.202 0.000 1.667 51 T CA -0.460 61.601 62.100 -0.066 0.000 0.987 51 T CB 0.884 69.737 68.868 -0.026 0.000 1.652 51 T HN 0.295 nan 8.240 nan 0.000 0.496 52 R N 1.305 121.586 120.500 -0.364 0.000 2.816 52 R HA 0.393 4.733 4.340 0.000 0.000 0.382 52 R C -0.405 175.581 176.300 -0.522 0.000 1.140 52 R CA -0.167 55.381 56.100 -0.921 0.000 1.050 52 R CB 0.121 29.996 30.300 -0.708 0.000 1.396 52 R HN 0.408 nan 8.270 nan 0.000 0.583 53 N N 0.817 119.451 118.700 -0.111 0.000 2.408 53 N HA 0.278 5.018 4.740 0.000 0.000 0.280 53 N C -0.594 175.097 175.510 0.302 0.000 1.002 53 N CA -0.849 52.252 53.050 0.085 0.000 0.907 53 N CB 1.224 39.741 38.487 0.049 0.000 1.161 53 N HN -0.188 nan 8.380 nan 0.000 0.488 54 R N 1.809 122.480 120.500 0.285 0.000 2.441 54 R HA 0.197 4.537 4.340 0.000 0.000 0.284 54 R C 0.212 176.580 176.300 0.114 0.000 1.070 54 R CA -0.271 55.962 56.100 0.222 0.000 1.047 54 R CB 0.871 31.271 30.300 0.167 0.000 1.016 54 R HN 0.512 nan 8.270 nan 0.000 0.477 55 R N 1.916 122.459 120.500 0.072 0.000 2.265 55 R HA 0.231 4.571 4.340 0.000 0.000 0.314 55 R C -0.920 175.401 176.300 0.034 0.000 1.053 55 R CA -0.322 55.806 56.100 0.047 0.000 0.931 55 R CB 0.785 31.104 30.300 0.031 0.000 1.024 55 R HN 0.261 nan 8.270 nan 0.000 0.457 56 V N 4.492 124.424 119.914 0.031 0.000 2.357 56 V HA 0.232 4.352 4.120 0.000 0.000 0.284 56 V C -0.234 175.871 176.094 0.019 0.000 1.018 56 V CA -0.481 61.834 62.300 0.026 0.000 0.841 56 V CB 1.781 33.620 31.823 0.027 0.000 0.991 56 V HN 0.803 nan 8.190 nan 0.000 0.437 57 T N 6.990 121.554 114.554 0.017 0.000 2.756 57 T HA 0.639 4.989 4.350 0.000 0.000 0.290 57 T C -0.202 174.506 174.700 0.014 0.000 0.985 57 T CA -0.059 62.049 62.100 0.013 0.000 0.955 57 T CB 0.598 69.473 68.868 0.011 0.000 0.930 57 T HN 0.373 nan 8.240 nan 0.000 0.451 58 I N 3.736 124.313 120.570 0.012 0.000 2.377 58 I HA 0.538 4.708 4.170 0.000 0.000 0.293 58 I C 0.517 176.641 176.117 0.011 0.000 0.987 58 I CA -0.663 60.645 61.300 0.012 0.000 1.185 58 I CB 1.838 39.843 38.000 0.008 0.000 1.341 58 I HN 0.633 nan 8.210 nan 0.000 0.455 59 T N 1.542 116.103 114.554 0.013 0.000 2.903 59 T HA 0.944 5.294 4.350 0.000 0.000 0.299 59 T C -0.278 174.429 174.700 0.012 0.000 1.093 59 T CA -0.583 61.524 62.100 0.011 0.000 1.002 59 T CB 2.253 71.127 68.868 0.010 0.000 1.127 59 T HN 1.117 nan 8.240 nan 0.000 0.488 60 G N 1.017 109.823 108.800 0.010 0.000 2.339 60 G HA2 0.427 4.387 3.960 0.000 0.000 0.275 60 G HA3 0.427 4.387 3.960 0.000 0.000 0.275 60 G C -0.376 174.529 174.900 0.008 0.000 1.323 60 G CA -0.254 44.852 45.100 0.010 0.000 0.927 60 G HN 1.700 nan 8.290 nan 0.000 0.486 61 S N 0.209 115.913 115.700 0.007 0.000 2.576 61 S HA 0.395 4.865 4.470 0.000 0.000 0.272 61 S C -1.227 173.375 174.600 0.005 0.000 1.352 61 S CA 0.293 58.496 58.200 0.005 0.000 1.021 61 S CB 1.557 64.760 63.200 0.005 0.000 0.887 61 S HN 0.344 nan 8.310 nan 0.000 0.542 62 P HA -0.076 nan 4.420 nan 0.000 0.216 62 P C 1.597 178.897 177.300 0.000 0.000 1.150 62 P CA 1.974 65.075 63.100 0.001 0.000 0.837 62 P CB -0.219 31.480 31.700 -0.001 0.000 0.786 63 A N -0.288 122.531 122.820 -0.001 0.000 1.930 63 A HA -0.085 4.235 4.320 0.000 0.000 0.217 63 A C 2.276 179.863 177.584 0.003 0.000 1.175 63 A CA 1.998 54.034 52.037 -0.002 0.000 0.627 63 A CB -1.527 17.471 19.000 -0.003 0.000 0.815 63 A HN 0.195 nan 8.150 nan 0.000 0.443 64 A N -0.296 122.528 122.820 0.007 0.000 1.897 64 A HA -0.045 4.275 4.320 0.000 0.000 0.215 64 A C 2.432 180.024 177.584 0.013 0.000 1.181 64 A CA 2.312 54.357 52.037 0.013 0.000 0.620 64 A CB -1.322 17.686 19.000 0.014 0.000 0.821 64 A HN 0.748 nan 8.150 nan 0.000 0.443 65 T N -1.518 113.043 114.554 0.011 0.000 2.867 65 T HA -0.208 4.142 4.350 0.000 0.000 0.268 65 T C 1.896 176.603 174.700 0.013 0.000 1.057 65 T CA 1.625 63.731 62.100 0.011 0.000 1.136 65 T CB -0.342 68.531 68.868 0.009 0.000 0.874 65 T HN 0.600 nan 8.240 nan 0.000 0.466 66 Q N 1.645 121.453 119.800 0.013 0.000 2.137 66 Q HA 0.288 4.628 4.340 0.000 0.000 0.198 66 Q C 2.378 178.403 176.000 0.042 0.000 0.960 66 Q CA 1.353 57.168 55.803 0.020 0.000 0.847 66 Q CB -0.726 28.013 28.738 0.001 0.000 0.915 66 Q HN 0.554 nan 8.270 nan 0.000 0.448 67 A N 0.873 123.712 122.820 0.031 0.000 1.897 67 A HA 0.120 4.440 4.320 0.000 0.000 0.215 67 A C 2.372 179.976 177.584 0.034 0.000 1.181 67 A CA 1.430 53.498 52.037 0.052 0.000 0.620 67 A CB -1.132 17.888 19.000 0.033 0.000 0.821 67 A HN 0.579 nan 8.150 nan 0.000 0.443 68 A N -0.433 122.387 122.820 0.000 0.000 1.877 68 A HA -0.243 4.077 4.320 0.000 0.000 0.216 68 A C 2.237 179.771 177.584 -0.084 0.000 1.186 68 A CA 1.873 53.879 52.037 -0.052 0.000 0.620 68 A CB -0.690 18.301 19.000 -0.015 0.000 0.822 68 A HN 0.663 nan 8.150 nan 0.000 0.443 69 Q N -2.209 117.578 119.800 -0.021 0.000 2.170 69 Q HA -0.236 4.104 4.340 0.000 0.000 0.203 69 Q C 1.903 177.895 176.000 -0.013 0.000 0.976 69 Q CA 1.971 57.764 55.803 -0.016 0.000 0.858 69 Q CB -0.321 28.429 28.738 0.020 0.000 0.907 69 Q HN 0.737 nan 8.270 nan 0.000 0.433 70 Y N 0.709 120.955 120.300 -0.090 0.000 2.220 70 Y HA -0.103 4.447 4.550 0.000 0.000 0.291 70 Y C 1.769 177.594 175.900 -0.125 0.000 1.129 70 Y CA 1.322 59.372 58.100 -0.083 0.000 1.161 70 Y CB -0.088 38.337 38.460 -0.059 0.000 0.997 70 Y HN 0.086 nan 8.280 nan 0.000 0.522 71 L N -0.645 120.427 121.223 -0.253 0.000 2.093 71 L HA -0.214 4.126 4.340 0.000 0.000 0.208 71 L C 2.334 178.878 176.870 -0.544 0.000 1.085 71 L CA 1.296 55.878 54.840 -0.429 0.000 0.755 71 L CB -0.600 41.170 42.059 -0.482 0.000 0.904 71 L HN 0.240 nan 8.230 nan 0.000 0.435 72 I N -0.026 120.244 120.570 -0.501 0.000 2.142 72 I HA -0.300 3.870 4.170 0.000 0.000 0.240 72 I C 2.877 178.876 176.117 -0.197 0.000 1.078 72 I CA 1.702 62.797 61.300 -0.342 0.000 1.343 72 I CB -0.389 37.487 38.000 -0.208 0.000 1.046 72 I HN 0.346 nan 8.210 nan 0.000 0.405 73 S N 0.355 115.939 115.700 -0.192 0.000 2.370 73 S HA -0.249 4.221 4.470 0.000 0.000 0.226 73 S C 1.985 176.475 174.600 -0.183 0.000 1.033 73 S CA 0.970 59.081 58.200 -0.148 0.000 1.011 73 S CB -0.500 62.625 63.200 -0.126 0.000 0.852 73 S HN 0.397 nan 8.310 nan 0.000 0.457 74 Q N 1.126 120.726 119.800 -0.332 0.000 2.084 74 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 74 Q C 2.418 178.357 176.000 -0.102 0.000 0.978 74 Q CA 1.762 57.387 55.803 -0.297 0.000 0.844 74 Q CB -0.494 27.954 28.738 -0.483 0.000 0.898 74 Q HN 0.608 nan 8.270 nan 0.000 0.426 75 R N 0.429 120.873 120.500 -0.093 0.000 2.081 75 R HA -0.078 4.262 4.340 0.000 0.000 0.235 75 R C 2.103 178.464 176.300 0.102 0.000 1.131 75 R CA 1.217 57.344 56.100 0.044 0.000 0.960 75 R CB -0.671 29.682 30.300 0.088 0.000 0.856 75 R HN 0.089 nan 8.270 nan 0.000 0.436 76 V N -0.163 119.772 119.914 0.035 0.000 2.427 76 V HA -0.177 3.943 4.120 0.000 0.000 0.248 76 V C 1.986 178.100 176.094 0.033 0.000 1.051 76 V CA 2.256 64.578 62.300 0.038 0.000 1.048 76 V CB -0.514 31.314 31.823 0.008 0.000 0.666 76 V HN 0.437 nan 8.190 nan 0.000 0.456 77 T N -1.048 113.517 114.554 0.020 0.000 2.904 77 T HA -0.160 4.190 4.350 0.000 0.000 0.267 77 T C 1.693 176.414 174.700 0.035 0.000 1.059 77 T CA 1.634 63.741 62.100 0.012 0.000 1.137 77 T CB -0.257 68.606 68.868 -0.007 0.000 0.879 77 T HN 0.629 nan 8.240 nan 0.000 0.467 78 Y N 2.120 122.401 120.300 -0.032 0.000 2.133 78 Y HA -0.128 4.422 4.550 0.000 0.000 0.287 78 Y C 2.459 178.354 175.900 -0.008 0.000 1.134 78 Y CA 1.546 59.635 58.100 -0.017 0.000 1.133 78 Y CB -0.254 38.198 38.460 -0.012 0.000 0.987 78 Y HN -0.017 nan 8.280 nan 0.000 0.502 79 E N 0.765 120.976 120.200 0.018 0.000 2.049 79 E HA -0.265 4.085 4.350 0.000 0.000 0.198 79 E C 2.185 178.711 176.600 -0.123 0.000 1.007 79 E CA 2.089 58.456 56.400 -0.054 0.000 0.809 79 E CB -0.538 29.200 29.700 0.063 0.000 0.749 79 E HN 0.685 nan 8.360 nan 0.000 0.450 80 Q N -0.832 118.926 119.800 -0.071 0.000 2.112 80 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 80 Q C 2.160 178.100 176.000 -0.100 0.000 0.987 80 Q CA 1.486 57.249 55.803 -0.066 0.000 0.858 80 Q CB -0.467 28.247 28.738 -0.040 0.000 0.905 80 Q HN 0.398 nan 8.270 nan 0.000 0.420 81 G N 0.491 109.206 108.800 -0.142 0.000 2.453 81 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 81 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 81 G C 1.533 176.323 174.900 -0.183 0.000 1.201 81 G CA 1.018 46.027 45.100 -0.152 0.000 0.784 81 G HN 0.237 nan 8.290 nan 0.000 0.545 82 V N 0.858 120.591 119.914 -0.302 0.000 2.380 82 V HA -0.232 3.888 4.120 0.000 0.000 0.251 82 V C 2.899 178.908 176.094 -0.142 0.000 1.063 82 V CA 2.172 64.316 62.300 -0.260 0.000 1.055 82 V CB -0.474 31.128 31.823 -0.368 0.000 0.657 82 V HN 0.337 nan 8.190 nan 0.000 0.455 83 R N -0.324 120.104 120.500 -0.121 0.000 2.235 83 R HA 0.079 4.419 4.340 0.000 0.000 0.213 83 R C 2.002 178.266 176.300 -0.060 0.000 1.059 83 R CA 1.036 57.093 56.100 -0.072 0.000 0.997 83 R CB -0.239 30.027 30.300 -0.056 0.000 0.884 83 R HN 0.530 nan 8.270 nan 0.000 0.462 84 A N 0.137 122.916 122.820 -0.068 0.000 2.308 84 A HA 0.023 4.343 4.320 0.000 0.000 0.217 84 A C 1.787 179.342 177.584 -0.048 0.000 1.216 84 A CA 0.592 52.598 52.037 -0.052 0.000 0.864 84 A CB 0.198 19.168 19.000 -0.050 0.000 0.902 84 A HN 0.304 nan 8.150 nan 0.000 0.499 85 S N -0.945 114.721 115.700 -0.057 0.000 2.731 85 S HA 0.176 4.646 4.470 0.000 0.000 0.244 85 S C 0.510 175.087 174.600 -0.039 0.000 1.084 85 S CA -0.292 57.879 58.200 -0.048 0.000 0.877 85 S CB -0.107 63.058 63.200 -0.057 0.000 0.798 85 S HN 0.331 nan 8.310 nan 0.000 0.496 86 N N 2.835 121.508 118.700 -0.045 0.000 2.489 86 N HA 0.560 5.300 4.740 0.000 0.000 0.284 86 N C -3.007 172.487 175.510 -0.027 0.000 1.158 86 N CA -1.230 51.800 53.050 -0.034 0.000 0.965 86 N CB 0.551 39.017 38.487 -0.036 0.000 1.195 86 N HN 0.230 nan 8.380 nan 0.000 0.506 87 P HA 0.138 nan 4.420 nan 0.000 0.285 87 P C -0.566 176.726 177.300 -0.014 0.000 1.259 87 P CA -0.332 62.759 63.100 -0.015 0.000 0.794 87 P CB 0.706 32.399 31.700 -0.011 0.000 0.940 88 Q N 3.013 122.805 119.800 -0.013 0.000 2.293 88 Q HA 0.068 4.408 4.340 0.000 0.000 0.263 88 Q C -0.032 175.964 176.000 -0.007 0.000 1.002 88 Q CA -0.358 55.438 55.803 -0.011 0.000 0.910 88 Q CB 0.487 29.218 28.738 -0.011 0.000 1.185 88 Q HN 0.258 nan 8.270 nan 0.000 0.401 89 K N 2.897 123.295 120.400 -0.004 0.000 2.382 89 K HA 0.252 4.572 4.320 0.000 0.000 0.275 89 K C -1.037 175.563 176.600 -0.001 0.000 1.009 89 K CA -0.248 56.038 56.287 -0.002 0.000 0.970 89 K CB 0.619 33.119 32.500 0.001 0.000 0.934 89 K HN 0.511 nan 8.250 nan 0.000 0.479 90 V N 0.000 119.913 119.914 -0.001 0.000 2.409 90 V HA 0.000 4.120 4.120 0.000 0.000 0.244 90 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 90 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556