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 3d5d_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKLSEVRKQL EEARKLSPVE LEKLVREKKR ELMELRFQAS IGQLSQNHKI DATA SEQUENCE RDLKRQIARL LTVLNEKRRQ NA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.302 176.300 0.004 0.000 0.000 1 M CA 0.000 55.301 55.300 0.002 0.000 0.000 1 M CB 0.000 32.600 32.600 0.000 0.000 0.000 2 K N 1.514 121.917 120.400 0.006 0.000 2.362 2 K HA -0.010 4.310 4.320 0.000 0.000 0.202 2 K C 1.714 178.319 176.600 0.009 0.000 1.045 2 K CA 1.220 57.513 56.287 0.009 0.000 0.936 2 K CB -0.477 32.032 32.500 0.015 0.000 0.747 2 K HN 0.466 nan 8.250 nan 0.000 0.467 3 L N 0.157 121.385 121.223 0.008 0.000 1.948 3 L HA -0.256 4.084 4.340 0.000 0.000 0.212 3 L C 1.842 178.715 176.870 0.006 0.000 1.074 3 L CA 1.580 56.424 54.840 0.007 0.000 0.753 3 L CB -0.400 41.662 42.059 0.006 0.000 0.888 3 L HN 0.140 nan 8.230 nan 0.000 0.432 4 S N -0.233 115.470 115.700 0.004 0.000 2.407 4 S HA -0.255 4.215 4.470 0.000 0.000 0.235 4 S C 1.520 176.122 174.600 0.004 0.000 1.036 4 S CA 1.784 59.986 58.200 0.003 0.000 1.013 4 S CB -0.479 62.723 63.200 0.003 0.000 0.820 4 S HN 0.508 nan 8.310 nan 0.000 0.476 5 E N 0.711 120.914 120.200 0.004 0.000 1.998 5 E HA -0.118 4.232 4.350 0.000 0.000 0.196 5 E C 2.174 178.777 176.600 0.005 0.000 1.003 5 E CA 1.454 57.857 56.400 0.005 0.000 0.829 5 E CB -0.459 29.245 29.700 0.006 0.000 0.777 5 E HN 0.257 nan 8.360 nan 0.000 0.460 6 V N 1.456 121.374 119.914 0.006 0.000 2.392 6 V HA -0.270 3.850 4.120 0.000 0.000 0.249 6 V C 2.365 178.462 176.094 0.005 0.000 1.059 6 V CA 1.925 64.229 62.300 0.006 0.000 1.051 6 V CB -0.612 31.215 31.823 0.008 0.000 0.658 6 V HN 0.171 nan 8.190 nan 0.000 0.455 7 R N 1.263 121.765 120.500 0.004 0.000 2.113 7 R HA -0.199 4.141 4.340 0.000 0.000 0.231 7 R C 2.254 178.556 176.300 0.003 0.000 1.129 7 R CA 2.030 58.132 56.100 0.004 0.000 0.915 7 R CB -0.659 29.643 30.300 0.003 0.000 0.837 7 R HN 0.463 nan 8.270 nan 0.000 0.430 8 K N 0.142 120.544 120.400 0.003 0.000 2.173 8 K HA -0.235 4.085 4.320 0.000 0.000 0.207 8 K C 2.190 178.791 176.600 0.002 0.000 1.046 8 K CA 1.990 58.279 56.287 0.002 0.000 0.929 8 K CB -0.161 32.340 32.500 0.002 0.000 0.720 8 K HN 0.446 nan 8.250 nan 0.000 0.453 9 Q N 0.329 120.131 119.800 0.002 0.000 2.291 9 Q HA -0.090 4.250 4.340 0.000 0.000 0.206 9 Q C 1.948 177.949 176.000 0.002 0.000 0.976 9 Q CA 0.903 56.707 55.803 0.002 0.000 0.875 9 Q CB -0.010 28.730 28.738 0.003 0.000 0.927 9 Q HN 0.379 nan 8.270 nan 0.000 0.450 10 L N -0.543 120.681 121.223 0.002 0.000 2.221 10 L HA -0.016 4.324 4.340 0.000 0.000 0.202 10 L C 1.734 178.604 176.870 0.001 0.000 1.074 10 L CA 0.546 55.387 54.840 0.001 0.000 0.795 10 L CB -0.211 41.849 42.059 0.002 0.000 0.960 10 L HN 0.047 nan 8.230 nan 0.000 0.458 11 E N 0.483 120.683 120.200 0.001 0.000 2.265 11 E HA -0.222 4.128 4.350 0.000 0.000 0.196 11 E C 1.955 178.556 176.600 0.001 0.000 0.996 11 E CA 0.750 57.150 56.400 0.001 0.000 0.832 11 E CB -0.022 29.679 29.700 0.001 0.000 0.756 11 E HN 0.399 nan 8.360 nan 0.000 0.491 12 E N 0.136 120.337 120.200 0.001 0.000 2.158 12 E HA -0.040 4.310 4.350 0.000 0.000 0.191 12 E C 1.295 177.895 176.600 0.000 0.000 0.982 12 E CA 0.662 57.063 56.400 0.001 0.000 0.823 12 E CB -0.005 29.696 29.700 0.001 0.000 0.766 12 E HN 0.213 nan 8.360 nan 0.000 0.468 13 A N 1.144 123.964 122.820 0.000 0.000 2.250 13 A HA 0.009 4.329 4.320 0.000 0.000 0.208 13 A C 1.120 178.704 177.584 -0.000 0.000 1.254 13 A CA 0.005 52.041 52.037 -0.000 0.000 0.858 13 A CB -0.436 18.564 19.000 -0.000 0.000 0.820 13 A HN 0.102 nan 8.150 nan 0.000 0.484 14 R N 0.005 120.505 120.500 -0.000 0.000 3.541 14 R HA 0.121 4.461 4.340 0.000 0.000 0.277 14 R C 0.691 176.991 176.300 -0.001 0.000 1.539 14 R CA -0.228 55.872 56.100 -0.000 0.000 1.338 14 R CB 0.194 30.494 30.300 -0.000 0.000 1.343 14 R HN 0.268 nan 8.270 nan 0.000 0.623 15 K N 0.057 120.457 120.400 -0.001 0.000 2.128 15 K HA 0.074 4.394 4.320 0.000 0.000 0.202 15 K C 1.041 177.640 176.600 -0.001 0.000 1.050 15 K CA 0.813 57.099 56.287 -0.001 0.000 0.966 15 K CB 0.454 32.954 32.500 -0.001 0.000 0.759 15 K HN 0.151 nan 8.250 nan 0.000 0.454 16 L N 0.672 121.894 121.223 -0.001 0.000 3.184 16 L HA 0.207 4.547 4.340 0.000 0.000 0.283 16 L C 1.326 178.196 176.870 -0.001 0.000 1.218 16 L CA 0.118 54.957 54.840 -0.001 0.000 1.028 16 L CB -0.289 41.769 42.059 -0.002 0.000 1.400 16 L HN 0.082 nan 8.230 nan 0.000 0.591 17 S N 2.204 117.903 115.700 -0.001 0.000 4.006 17 S HA -0.246 4.224 4.470 0.000 0.000 0.537 17 S C -0.695 173.905 174.600 -0.001 0.000 0.960 17 S CA 2.866 61.065 58.200 -0.001 0.000 3.417 17 S CB -1.570 61.630 63.200 -0.001 0.000 2.317 17 S HN 0.363 nan 8.310 nan 0.000 0.469 18 P HA 0.054 nan 4.420 nan 0.000 0.221 18 P C 1.553 178.852 177.300 -0.002 0.000 1.150 18 P CA 1.643 64.742 63.100 -0.001 0.000 0.800 18 P CB -0.248 31.451 31.700 -0.001 0.000 0.787 19 V N 1.169 121.082 119.914 -0.002 0.000 2.323 19 V HA -0.171 3.949 4.120 0.000 0.000 0.244 19 V C 2.708 178.800 176.094 -0.003 0.000 1.041 19 V CA 1.705 64.003 62.300 -0.002 0.000 1.025 19 V CB -1.192 30.630 31.823 -0.002 0.000 0.656 19 V HN 0.070 nan 8.190 nan 0.000 0.451 20 E N 0.271 120.470 120.200 -0.003 0.000 2.058 20 E HA -0.239 4.111 4.350 0.000 0.000 0.194 20 E C 2.172 178.770 176.600 -0.003 0.000 0.997 20 E CA 1.490 57.888 56.400 -0.003 0.000 0.801 20 E CB -0.493 29.206 29.700 -0.002 0.000 0.746 20 E HN 0.579 nan 8.360 nan 0.000 0.450 21 L N 1.355 122.577 121.223 -0.002 0.000 1.978 21 L HA -0.353 3.987 4.340 0.000 0.000 0.235 21 L C 2.228 179.096 176.870 -0.003 0.000 1.094 21 L CA 2.226 57.065 54.840 -0.002 0.000 0.814 21 L CB -0.313 41.745 42.059 -0.001 0.000 0.911 21 L HN 0.075 nan 8.230 nan 0.000 0.442 22 E N -0.301 119.897 120.200 -0.003 0.000 2.118 22 E HA -0.260 4.090 4.350 0.000 0.000 0.195 22 E C 2.101 178.698 176.600 -0.005 0.000 0.992 22 E CA 1.802 58.200 56.400 -0.004 0.000 0.804 22 E CB -0.061 29.637 29.700 -0.004 0.000 0.741 22 E HN 0.511 nan 8.360 nan 0.000 0.458 23 K N 0.628 121.025 120.400 -0.005 0.000 1.978 23 K HA -0.158 4.162 4.320 0.000 0.000 0.214 23 K C 2.270 178.866 176.600 -0.007 0.000 1.049 23 K CA 1.227 57.510 56.287 -0.007 0.000 0.939 23 K CB -0.420 32.077 32.500 -0.006 0.000 0.721 23 K HN 0.105 nan 8.250 nan 0.000 0.441 24 L N 1.201 122.421 121.223 -0.006 0.000 2.079 24 L HA -0.226 4.114 4.340 0.000 0.000 0.210 24 L C 2.261 179.128 176.870 -0.006 0.000 1.081 24 L CA 1.033 55.870 54.840 -0.006 0.000 0.752 24 L CB -0.155 41.901 42.059 -0.004 0.000 0.896 24 L HN 0.064 nan 8.230 nan 0.000 0.433 25 V N -0.019 119.892 119.914 -0.005 0.000 2.220 25 V HA -0.363 3.757 4.120 0.000 0.000 0.246 25 V C 2.552 178.641 176.094 -0.008 0.000 1.049 25 V CA 2.244 64.541 62.300 -0.005 0.000 1.003 25 V CB -0.629 31.191 31.823 -0.004 0.000 0.634 25 V HN 0.470 nan 8.190 nan 0.000 0.444 26 R N -0.178 120.316 120.500 -0.009 0.000 2.134 26 R HA -0.270 4.070 4.340 0.000 0.000 0.248 26 R C 2.260 178.550 176.300 -0.017 0.000 1.143 26 R CA 2.348 58.441 56.100 -0.013 0.000 0.957 26 R CB -0.524 29.768 30.300 -0.013 0.000 0.867 26 R HN 0.672 nan 8.270 nan 0.000 0.441 27 E N 0.382 120.573 120.200 -0.016 0.000 2.033 27 E HA -0.210 4.140 4.350 0.000 0.000 0.199 27 E C 1.982 178.570 176.600 -0.019 0.000 1.011 27 E CA 1.152 57.541 56.400 -0.019 0.000 0.815 27 E CB -0.039 29.652 29.700 -0.015 0.000 0.755 27 E HN 0.160 nan 8.360 nan 0.000 0.451 28 K N 0.932 121.324 120.400 -0.014 0.000 2.152 28 K HA -0.109 4.211 4.320 0.000 0.000 0.206 28 K C 1.924 178.516 176.600 -0.013 0.000 1.048 28 K CA 0.813 57.093 56.287 -0.012 0.000 0.933 28 K CB -0.128 32.368 32.500 -0.007 0.000 0.721 28 K HN 0.029 nan 8.250 nan 0.000 0.447 29 K N 0.752 121.144 120.400 -0.013 0.000 2.026 29 K HA -0.129 4.191 4.320 0.000 0.000 0.208 29 K C 2.176 178.763 176.600 -0.021 0.000 1.048 29 K CA 0.884 57.164 56.287 -0.012 0.000 0.929 29 K CB -0.224 32.270 32.500 -0.010 0.000 0.713 29 K HN 0.173 nan 8.250 nan 0.000 0.439 30 R N 1.656 122.136 120.500 -0.033 0.000 2.080 30 R HA -0.159 4.181 4.340 0.000 0.000 0.236 30 R C 1.882 178.149 176.300 -0.055 0.000 1.137 30 R CA 1.818 57.884 56.100 -0.056 0.000 0.943 30 R CB -0.098 30.166 30.300 -0.061 0.000 0.846 30 R HN 0.248 nan 8.270 nan 0.000 0.431 31 E N 0.720 120.897 120.200 -0.038 0.000 2.130 31 E HA -0.246 4.104 4.350 0.000 0.000 0.196 31 E C 2.126 178.715 176.600 -0.019 0.000 0.998 31 E CA 1.388 57.770 56.400 -0.030 0.000 0.806 31 E CB -0.211 29.475 29.700 -0.022 0.000 0.738 31 E HN 0.399 nan 8.360 nan 0.000 0.459 32 L N 0.572 121.787 121.223 -0.013 0.000 1.994 32 L HA -0.198 4.142 4.340 0.000 0.000 0.208 32 L C 2.612 179.495 176.870 0.023 0.000 1.071 32 L CA 1.167 56.007 54.840 0.001 0.000 0.745 32 L CB -0.152 41.908 42.059 0.003 0.000 0.892 32 L HN 0.258 nan 8.230 nan 0.000 0.431 33 M N -0.329 119.281 119.600 0.017 0.000 2.065 33 M HA -0.317 4.163 4.480 0.000 0.000 0.259 33 M C 2.102 178.447 176.300 0.075 0.000 1.071 33 M CA 2.396 57.730 55.300 0.058 0.000 1.109 33 M CB -0.261 32.329 32.600 -0.016 0.000 1.313 33 M HN 0.247 nan 8.290 nan 0.000 0.408 34 E N 0.475 120.643 120.200 -0.053 0.000 2.233 34 E HA -0.228 4.122 4.350 0.000 0.000 0.199 34 E C 1.765 178.409 176.600 0.073 0.000 1.004 34 E CA 1.413 57.784 56.400 -0.049 0.000 0.819 34 E CB -0.392 29.261 29.700 -0.079 0.000 0.738 34 E HN 0.628 nan 8.360 nan 0.000 0.478 35 L N 0.540 121.796 121.223 0.056 0.000 1.950 35 L HA -0.165 4.175 4.340 0.000 0.000 0.210 35 L C 2.703 179.619 176.870 0.077 0.000 1.079 35 L CA 1.871 56.738 54.840 0.045 0.000 0.754 35 L CB -0.467 41.597 42.059 0.009 0.000 0.889 35 L HN 0.198 nan 8.230 nan 0.000 0.433 36 R N -0.950 119.598 120.500 0.080 0.000 2.170 36 R HA -0.258 4.082 4.340 0.000 0.000 0.242 36 R C 2.157 178.512 176.300 0.091 0.000 1.145 36 R CA 1.823 57.963 56.100 0.066 0.000 0.984 36 R CB -1.221 29.112 30.300 0.054 0.000 0.869 36 R HN 0.271 nan 8.270 nan 0.000 0.455 37 F N 2.143 122.085 119.950 -0.014 0.000 2.095 37 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 37 F C 2.394 178.188 175.800 -0.010 0.000 1.104 37 F CA 2.042 60.036 58.000 -0.011 0.000 1.232 37 F CB -0.043 38.951 39.000 -0.010 0.000 0.987 37 F HN 0.066 nan 8.300 nan 0.000 0.475 38 Q N -1.194 118.713 119.800 0.178 0.000 2.354 38 Q HA 0.096 4.436 4.340 0.000 0.000 0.203 38 Q C 2.209 178.229 176.000 0.033 0.000 0.933 38 Q CA 0.664 56.519 55.803 0.088 0.000 0.901 38 Q CB -0.150 28.639 28.738 0.084 0.000 1.007 38 Q HN 0.407 nan 8.270 nan 0.000 0.495 39 A N 1.058 123.896 122.820 0.029 0.000 2.015 39 A HA -0.151 4.169 4.320 0.000 0.000 0.219 39 A C 2.213 179.789 177.584 -0.013 0.000 1.163 39 A CA 1.560 53.600 52.037 0.005 0.000 0.646 39 A CB -0.330 18.673 19.000 0.004 0.000 0.806 39 A HN 0.397 nan 8.150 nan 0.000 0.448 40 S N 0.664 116.344 115.700 -0.033 0.000 2.395 40 S HA -0.087 4.383 4.470 0.000 0.000 0.225 40 S C 1.865 176.431 174.600 -0.055 0.000 1.027 40 S CA 0.884 59.048 58.200 -0.059 0.000 0.965 40 S CB -0.905 62.228 63.200 -0.112 0.000 0.812 40 S HN 0.856 nan 8.310 nan 0.000 0.482 41 I N -0.620 119.920 120.570 -0.051 0.000 2.916 41 I HA 0.256 4.426 4.170 0.000 0.000 0.267 41 I C 1.811 177.917 176.117 -0.019 0.000 1.263 41 I CA 0.975 62.253 61.300 -0.037 0.000 1.471 41 I CB -0.917 37.070 38.000 -0.022 0.000 1.089 41 I HN 0.473 nan 8.210 nan 0.000 0.468 42 G N 1.489 110.280 108.800 -0.014 0.000 4.165 42 G HA2 -0.317 3.643 3.960 0.000 0.000 0.211 42 G HA3 -0.317 3.643 3.960 0.000 0.000 0.211 42 G C 0.571 175.471 174.900 -0.001 0.000 1.469 42 G CA 0.218 45.313 45.100 -0.008 0.000 0.964 42 G HN 0.547 nan 8.290 nan 0.000 0.613 43 Q N 0.741 120.542 119.800 0.001 0.000 2.600 43 Q HA 0.619 4.959 4.340 0.000 0.000 0.276 43 Q C 0.466 176.472 176.000 0.010 0.000 1.006 43 Q CA 0.333 56.140 55.803 0.005 0.000 0.942 43 Q CB -0.110 28.631 28.738 0.005 0.000 1.383 43 Q HN 0.606 nan 8.270 nan 0.000 0.414 44 L N -0.183 121.046 121.223 0.010 0.000 3.982 44 L HA 0.056 4.396 4.340 0.000 0.000 0.402 44 L C -0.653 176.223 176.870 0.010 0.000 1.254 44 L CA -0.114 54.734 54.840 0.013 0.000 1.286 44 L CB 0.894 42.966 42.059 0.021 0.000 1.420 44 L HN 0.131 nan 8.230 nan 0.000 0.591 45 S N -0.210 115.494 115.700 0.006 0.000 2.596 45 S HA 0.707 5.177 4.470 0.000 0.000 0.318 45 S C -0.596 174.005 174.600 0.001 0.000 1.097 45 S CA -0.717 57.482 58.200 -0.001 0.000 1.080 45 S CB 2.109 65.308 63.200 -0.002 0.000 0.991 45 S HN 0.044 nan 8.310 nan 0.000 0.471 46 Q N 2.874 122.669 119.800 -0.009 0.000 2.381 46 Q HA 0.373 4.713 4.340 0.000 0.000 0.263 46 Q C 0.644 176.635 176.000 -0.015 0.000 1.030 46 Q CA -0.656 55.154 55.803 0.011 0.000 0.772 46 Q CB 1.242 30.004 28.738 0.039 0.000 1.232 46 Q HN 0.766 nan 8.270 nan 0.000 0.476 47 N N 3.083 121.795 118.700 0.021 0.000 2.067 47 N HA -0.332 4.408 4.740 0.000 0.000 0.172 47 N C 1.538 177.036 175.510 -0.021 0.000 0.861 47 N CA 2.574 55.634 53.050 0.017 0.000 0.874 47 N CB -0.340 38.179 38.487 0.052 0.000 1.002 47 N HN 0.875 nan 8.380 nan 0.000 0.932 48 H N 0.176 119.250 119.070 0.006 0.000 2.368 48 H HA -0.210 4.346 4.556 0.000 0.000 0.292 48 H C 1.716 177.049 175.328 0.008 0.000 1.117 48 H CA 2.203 58.255 56.048 0.006 0.000 1.231 48 H CB -0.607 29.158 29.762 0.005 0.000 1.359 48 H HN 0.186 nan 8.280 nan 0.000 0.490 49 K N 0.593 120.457 120.400 -0.893 0.000 2.066 49 K HA -0.193 4.127 4.320 0.000 0.000 0.221 49 K C 2.446 178.927 176.600 -0.198 0.000 1.056 49 K CA 2.102 58.054 56.287 -0.558 0.000 0.950 49 K CB -0.553 31.715 32.500 -0.387 0.000 0.726 49 K HN 0.261 nan 8.250 nan 0.000 0.456 50 I N 0.981 121.474 120.570 -0.128 0.000 2.044 50 I HA -0.376 3.794 4.170 0.000 0.000 0.234 50 I C 2.337 178.438 176.117 -0.027 0.000 1.031 50 I CA 2.030 63.298 61.300 -0.054 0.000 1.305 50 I CB -0.677 37.304 38.000 -0.031 0.000 1.026 50 I HN 0.239 nan 8.210 nan 0.000 0.392 51 R N 0.393 120.887 120.500 -0.009 0.000 2.249 51 R HA -0.179 4.161 4.340 0.000 0.000 0.230 51 R C 1.156 177.467 176.300 0.018 0.000 1.121 51 R CA 1.797 57.903 56.100 0.011 0.000 0.997 51 R CB -0.742 29.572 30.300 0.023 0.000 0.867 51 R HN 0.409 nan 8.270 nan 0.000 0.465 52 D N 1.014 121.425 120.400 0.018 0.000 2.201 52 D HA -0.026 4.614 4.640 0.000 0.000 0.209 52 D C 1.991 178.300 176.300 0.014 0.000 0.961 52 D CA 0.567 54.588 54.000 0.035 0.000 0.861 52 D CB -0.116 40.732 40.800 0.080 0.000 0.997 52 D HN 0.173 nan 8.370 nan 0.000 0.486 53 L N 0.925 122.144 121.223 -0.007 0.000 2.046 53 L HA -0.170 4.170 4.340 0.000 0.000 0.208 53 L C 2.232 179.101 176.870 -0.001 0.000 1.077 53 L CA 1.304 56.140 54.840 -0.008 0.000 0.747 53 L CB 0.020 42.067 42.059 -0.021 0.000 0.896 53 L HN -0.066 nan 8.230 nan 0.000 0.432 54 K N -0.277 120.122 120.400 -0.001 0.000 1.977 54 K HA -0.256 4.064 4.320 0.000 0.000 0.218 54 K C 2.091 178.694 176.600 0.006 0.000 1.051 54 K CA 2.022 58.311 56.287 0.003 0.000 0.953 54 K CB -0.266 32.236 32.500 0.005 0.000 0.727 54 K HN 0.246 nan 8.250 nan 0.000 0.445 55 R N 0.741 121.246 120.500 0.009 0.000 2.200 55 R HA -0.134 4.206 4.340 0.000 0.000 0.234 55 R C 2.480 178.786 176.300 0.010 0.000 1.127 55 R CA 0.960 57.067 56.100 0.011 0.000 0.989 55 R CB -0.061 30.248 30.300 0.015 0.000 0.869 55 R HN 0.293 nan 8.270 nan 0.000 0.459 56 Q N 0.608 120.414 119.800 0.010 0.000 2.020 56 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 56 Q C 2.123 178.126 176.000 0.006 0.000 0.982 56 Q CA 1.311 57.120 55.803 0.009 0.000 0.838 56 Q CB -0.017 28.726 28.738 0.009 0.000 0.899 56 Q HN 0.299 nan 8.270 nan 0.000 0.423 57 I N 0.849 121.421 120.570 0.004 0.000 2.118 57 I HA -0.328 3.842 4.170 0.000 0.000 0.241 57 I C 2.390 178.509 176.117 0.003 0.000 1.070 57 I CA 1.379 62.681 61.300 0.003 0.000 1.327 57 I CB -1.539 36.462 38.000 0.002 0.000 1.034 57 I HN 0.124 nan 8.210 nan 0.000 0.405 58 A N 2.290 125.112 122.820 0.004 0.000 1.885 58 A HA -0.302 4.018 4.320 0.000 0.000 0.215 58 A C 2.429 180.015 177.584 0.004 0.000 1.255 58 A CA 3.016 55.056 52.037 0.005 0.000 0.692 58 A CB -1.158 17.845 19.000 0.006 0.000 0.842 58 A HN 0.524 nan 8.150 nan 0.000 0.465 59 R N -0.160 120.343 120.500 0.005 0.000 2.133 59 R HA -0.203 4.137 4.340 0.000 0.000 0.245 59 R C 2.106 178.408 176.300 0.004 0.000 1.137 59 R CA 1.918 58.020 56.100 0.005 0.000 0.947 59 R CB -1.291 29.012 30.300 0.006 0.000 0.865 59 R HN 0.510 nan 8.270 nan 0.000 0.437 60 L N 0.575 121.800 121.223 0.004 0.000 1.965 60 L HA -0.274 4.066 4.340 0.000 0.000 0.226 60 L C 2.740 179.611 176.870 0.002 0.000 1.083 60 L CA 1.501 56.343 54.840 0.002 0.000 0.790 60 L CB -0.770 41.290 42.059 0.002 0.000 0.898 60 L HN 0.174 nan 8.230 nan 0.000 0.439 61 L N -0.517 120.707 121.223 0.002 0.000 1.956 61 L HA -0.242 4.098 4.340 0.000 0.000 0.216 61 L C 2.553 179.424 176.870 0.002 0.000 1.073 61 L CA 2.422 57.263 54.840 0.001 0.000 0.762 61 L CB -0.935 41.125 42.059 0.002 0.000 0.889 61 L HN 0.280 nan 8.230 nan 0.000 0.433 62 T N -0.975 113.581 114.554 0.002 0.000 2.493 62 T HA -0.306 4.044 4.350 0.000 0.000 0.256 62 T C 1.864 176.565 174.700 0.002 0.000 1.195 62 T CA 2.527 64.629 62.100 0.002 0.000 1.183 62 T CB -0.890 67.980 68.868 0.003 0.000 0.863 62 T HN 0.206 nan 8.240 nan 0.000 0.418 63 V N 1.530 121.446 119.914 0.002 0.000 2.250 63 V HA -0.194 3.926 4.120 0.000 0.000 0.250 63 V C 2.534 178.629 176.094 0.001 0.000 1.060 63 V CA 1.893 64.195 62.300 0.002 0.000 1.030 63 V CB -0.793 31.031 31.823 0.002 0.000 0.643 63 V HN 0.436 nan 8.190 nan 0.000 0.445 64 L N 0.181 121.405 121.223 0.001 0.000 2.456 64 L HA -0.087 4.253 4.340 0.000 0.000 0.224 64 L C 1.569 178.439 176.870 0.001 0.000 1.148 64 L CA 0.918 55.759 54.840 0.001 0.000 0.825 64 L CB -0.499 41.560 42.059 0.000 0.000 0.937 64 L HN 0.377 nan 8.230 nan 0.000 0.450 65 N N -0.744 117.956 118.700 0.001 0.000 2.230 65 N HA 0.011 4.751 4.740 0.000 0.000 0.202 65 N C 0.991 176.502 175.510 0.001 0.000 1.119 65 N CA 0.282 53.333 53.050 0.001 0.000 0.851 65 N CB 0.497 38.985 38.487 0.001 0.000 0.990 65 N HN 0.392 nan 8.380 nan 0.000 0.497 66 E N -0.652 119.549 120.200 0.001 0.000 2.367 66 E HA 0.130 4.480 4.350 0.000 0.000 0.204 66 E C 1.140 177.741 176.600 0.001 0.000 0.840 66 E CA 0.073 56.474 56.400 0.001 0.000 1.051 66 E CB 0.430 30.130 29.700 0.001 0.000 1.051 66 E HN -0.028 nan 8.360 nan 0.000 0.509 67 K N 1.557 121.958 120.400 0.001 0.000 1.985 67 K HA -0.106 4.214 4.320 0.000 0.000 0.210 67 K C 2.108 178.709 176.600 0.000 0.000 1.047 67 K CA 1.077 57.364 56.287 0.001 0.000 0.932 67 K CB -0.530 31.971 32.500 0.001 0.000 0.716 67 K HN 0.008 nan 8.250 nan 0.000 0.439 68 R N 1.382 121.882 120.500 0.000 0.000 2.113 68 R HA -0.150 4.190 4.340 0.000 0.000 0.244 68 R C 2.255 178.555 176.300 0.000 0.000 1.142 68 R CA 1.761 57.861 56.100 0.000 0.000 0.953 68 R CB -0.047 30.253 30.300 -0.000 0.000 0.860 68 R HN 0.158 nan 8.270 nan 0.000 0.438 69 R N -0.226 120.274 120.500 0.000 0.000 2.115 69 R HA -0.091 4.249 4.340 0.000 0.000 0.226 69 R C 2.441 178.741 176.300 0.000 0.000 1.100 69 R CA 1.549 57.649 56.100 0.000 0.000 0.980 69 R CB -0.115 30.185 30.300 0.001 0.000 0.875 69 R HN 0.457 nan 8.270 nan 0.000 0.445 70 Q N 0.153 119.953 119.800 0.000 0.000 2.096 70 Q HA -0.010 4.330 4.340 0.000 0.000 0.197 70 Q C 1.458 177.458 176.000 0.000 0.000 0.964 70 Q CA 0.852 56.655 55.803 0.001 0.000 0.838 70 Q CB 0.118 28.857 28.738 0.001 0.000 0.906 70 Q HN 0.287 nan 8.270 nan 0.000 0.444 71 N N 0.252 118.953 118.700 0.000 0.000 2.459 71 N HA 0.006 4.746 4.740 0.000 0.000 0.181 71 N C 0.028 175.538 175.510 0.000 0.000 1.046 71 N CA 0.765 53.815 53.050 0.000 0.000 0.904 71 N CB 0.151 38.638 38.487 0.000 0.000 0.964 71 N HN 0.153 nan 8.380 nan 0.000 0.444 72 A N 0.000 122.820 122.820 0.000 0.000 2.254 72 A HA 0.000 4.320 4.320 0.000 0.000 0.244 72 A CA 0.000 52.037 52.037 0.000 0.000 0.836 72 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 72 A HN 0.000 nan 8.150 nan 0.000 0.486