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 1j55_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTELETAMGM IIDVFSRYSG SEGSTQTLTK GELKVLMEKE LPGFLXXXXX DATA SEQUENCE XDAVDKLLKD LDANGDAQVD FSEFIVFVAA ITSACHKYFE KAGL 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 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 T N -0.695 113.864 114.554 0.007 0.000 2.788 2 T HA 0.307 4.656 4.350 -0.002 0.000 0.280 2 T C 0.734 175.439 174.700 0.010 0.000 0.984 2 T CA 0.124 62.228 62.100 0.007 0.000 0.972 2 T CB 1.208 70.079 68.868 0.006 0.000 1.039 2 T HN 0.866 nan 8.240 nan 0.000 0.530 3 E N -0.579 119.627 120.200 0.009 0.000 2.077 3 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 3 E C 1.900 178.508 176.600 0.014 0.000 0.989 3 E CA 0.767 57.174 56.400 0.012 0.000 0.800 3 E CB -0.138 29.568 29.700 0.010 0.000 0.746 3 E HN 0.572 nan 8.360 nan 0.000 0.452 4 L N 1.449 122.679 121.223 0.012 0.000 2.072 4 L HA -0.104 4.235 4.340 -0.002 0.000 0.205 4 L C 1.830 178.710 176.870 0.017 0.000 1.079 4 L CA 1.788 56.635 54.840 0.013 0.000 0.752 4 L CB -0.267 41.797 42.059 0.008 0.000 0.906 4 L HN 0.099 nan 8.230 nan 0.000 0.436 5 E N -1.223 118.985 120.200 0.014 0.000 2.110 5 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 5 E C 1.899 178.511 176.600 0.021 0.000 0.988 5 E CA 1.648 58.057 56.400 0.016 0.000 0.804 5 E CB -0.163 29.543 29.700 0.010 0.000 0.745 5 E HN 0.513 nan 8.360 nan 0.000 0.458 6 T N 0.748 115.314 114.554 0.021 0.000 2.746 6 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 6 T C 1.991 176.713 174.700 0.036 0.000 1.039 6 T CA 1.159 63.274 62.100 0.025 0.000 1.142 6 T CB -0.201 68.680 68.868 0.022 0.000 0.866 6 T HN 0.254 nan 8.240 nan 0.000 0.444 7 A N 1.425 124.266 122.820 0.035 0.000 1.902 7 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 7 A C 2.321 179.941 177.584 0.061 0.000 1.181 7 A CA 1.581 53.644 52.037 0.043 0.000 0.623 7 A CB -0.689 18.330 19.000 0.031 0.000 0.818 7 A HN 0.467 nan 8.150 nan 0.000 0.443 8 M N -0.561 119.072 119.600 0.055 0.000 2.117 8 M HA -0.086 4.393 4.480 -0.002 0.000 0.262 8 M C 2.270 178.619 176.300 0.082 0.000 1.065 8 M CA 1.461 56.806 55.300 0.075 0.000 1.114 8 M CB -0.567 32.066 32.600 0.054 0.000 1.361 8 M HN 0.485 nan 8.290 nan 0.000 0.408 9 G N -0.227 108.606 108.800 0.054 0.000 2.422 9 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.218 9 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.218 9 G C 1.572 176.517 174.900 0.075 0.000 1.140 9 G CA 0.498 45.625 45.100 0.045 0.000 0.775 9 G HN 0.373 nan 8.290 nan 0.000 0.545 10 M N -0.132 119.521 119.600 0.088 0.000 2.229 10 M HA 0.130 4.609 4.480 -0.002 0.000 0.264 10 M C 2.327 178.733 176.300 0.177 0.000 1.063 10 M CA 1.135 56.501 55.300 0.111 0.000 1.114 10 M CB -0.110 32.544 32.600 0.089 0.000 1.387 10 M HN 0.230 nan 8.290 nan 0.000 0.420 11 I N -0.237 120.460 120.570 0.211 0.000 2.286 11 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 11 I C 2.040 178.445 176.117 0.479 0.000 1.104 11 I CA 1.090 62.600 61.300 0.351 0.000 1.397 11 I CB -0.307 37.884 38.000 0.319 0.000 1.072 11 I HN 0.257 nan 8.210 nan 0.000 0.417 12 I N 0.861 121.618 120.570 0.311 0.000 2.226 12 I HA -0.320 3.849 4.170 -0.002 0.000 0.245 12 I C 2.213 178.448 176.117 0.195 0.000 1.100 12 I CA 1.624 63.017 61.300 0.154 0.000 1.374 12 I CB -0.367 37.567 38.000 -0.110 0.000 1.057 12 I HN 0.251 nan 8.210 nan 0.000 0.413 13 D N 0.460 120.957 120.400 0.161 0.000 2.084 13 D HA -0.163 4.476 4.640 -0.002 0.000 0.194 13 D C 2.224 178.632 176.300 0.181 0.000 0.990 13 D CA 1.370 55.447 54.000 0.128 0.000 0.826 13 D CB 0.012 40.870 40.800 0.097 0.000 0.971 13 D HN 0.059 nan 8.370 nan 0.000 0.453 14 V N 0.150 120.220 119.914 0.260 0.000 2.255 14 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 14 V C 2.246 178.549 176.094 0.349 0.000 1.051 14 V CA 1.959 64.460 62.300 0.334 0.000 1.018 14 V CB -0.807 31.243 31.823 0.379 0.000 0.641 14 V HN 0.271 nan 8.190 nan 0.000 0.445 15 F N 1.830 121.863 119.950 0.138 0.000 2.091 15 F HA -0.284 4.243 4.527 -0.000 0.000 0.299 15 F C 2.785 178.587 175.800 0.003 0.000 1.103 15 F CA 2.098 60.047 58.000 -0.086 0.000 1.228 15 F CB -0.408 38.591 39.000 -0.002 0.000 0.984 15 F HN 0.266 nan 8.300 nan 0.000 0.477 16 S N 0.151 115.986 115.700 0.225 0.000 2.419 16 S HA -0.203 4.266 4.470 -0.002 0.000 0.233 16 S C 2.010 176.560 174.600 -0.082 0.000 1.016 16 S CA 1.036 59.274 58.200 0.064 0.000 0.974 16 S CB -0.721 62.525 63.200 0.076 0.000 0.786 16 S HN 0.521 nan 8.310 nan 0.000 0.492 17 R N -0.619 119.817 120.500 -0.107 0.000 2.237 17 R HA 0.053 4.392 4.340 -0.002 0.000 0.219 17 R C 0.930 176.863 176.300 -0.611 0.000 1.080 17 R CA 1.381 57.272 56.100 -0.349 0.000 0.995 17 R CB -0.234 29.792 30.300 -0.456 0.000 0.875 17 R HN 0.612 nan 8.270 nan 0.000 0.462 18 Y N -1.848 118.330 120.300 -0.203 0.000 2.426 18 Y HA 0.111 4.659 4.550 -0.002 0.000 0.249 18 Y C 1.913 177.630 175.900 -0.305 0.000 1.103 18 Y CA 0.004 57.968 58.100 -0.227 0.000 1.256 18 Y CB 0.660 38.982 38.460 -0.230 0.000 1.208 18 Y HN -0.012 nan 8.280 nan 0.000 0.519 19 S N -1.241 114.272 115.700 -0.311 0.000 2.593 19 S HA 0.135 4.604 4.470 -0.002 0.000 0.217 19 S C 1.772 176.267 174.600 -0.176 0.000 0.966 19 S CA 0.524 58.508 58.200 -0.361 0.000 0.914 19 S CB -0.106 62.699 63.200 -0.658 0.000 0.776 19 S HN 0.345 nan 8.310 nan 0.000 0.523 20 G N 1.489 110.207 108.800 -0.137 0.000 3.126 20 G HA2 0.157 4.116 3.960 -0.002 0.000 0.224 20 G HA3 0.157 4.116 3.960 -0.002 0.000 0.224 20 G C 1.250 176.108 174.900 -0.071 0.000 1.142 20 G CA 0.336 45.384 45.100 -0.087 0.000 0.759 20 G HN 0.639 nan 8.290 nan 0.000 0.550 21 S N -0.108 115.549 115.700 -0.072 0.000 2.496 21 S HA 0.150 4.619 4.470 -0.002 0.000 0.224 21 S C 0.656 175.234 174.600 -0.036 0.000 0.996 21 S CA 0.407 58.576 58.200 -0.051 0.000 0.927 21 S CB 0.082 63.255 63.200 -0.046 0.000 0.774 21 S HN 0.636 nan 8.310 nan 0.000 0.524 22 E N -0.775 119.403 120.200 -0.037 0.000 2.375 22 E HA 0.511 4.860 4.350 -0.002 0.000 0.280 22 E C 0.254 176.840 176.600 -0.022 0.000 0.972 22 E CA -0.670 55.715 56.400 -0.025 0.000 0.782 22 E CB 0.790 30.478 29.700 -0.020 0.000 1.229 22 E HN 0.392 nan 8.360 nan 0.000 0.439 23 G N 1.933 110.725 108.800 -0.014 0.000 2.574 23 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.282 23 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.282 23 G C 0.162 175.059 174.900 -0.004 0.000 1.257 23 G CA -0.027 45.069 45.100 -0.006 0.000 0.956 23 G HN 1.198 nan 8.290 nan 0.000 0.560 24 S N 0.035 115.739 115.700 0.006 0.000 2.552 24 S HA 0.351 4.820 4.470 -0.002 0.000 0.289 24 S C 2.006 176.613 174.600 0.011 0.000 1.304 24 S CA 1.262 59.472 58.200 0.017 0.000 1.063 24 S CB 0.515 63.736 63.200 0.035 0.000 0.848 24 S HN 2.019 nan 8.310 nan 0.000 0.499 25 T N 2.259 116.822 114.554 0.015 0.000 3.118 25 T HA 0.095 4.444 4.350 -0.002 0.000 0.260 25 T C 1.008 175.741 174.700 0.055 0.000 1.139 25 T CA 0.357 62.462 62.100 0.008 0.000 1.085 25 T CB -0.056 68.816 68.868 0.006 0.000 0.934 25 T HN 0.663 nan 8.240 nan 0.000 0.518 26 Q N 1.627 121.487 119.800 0.099 0.000 2.282 26 Q HA 0.217 4.556 4.340 -0.002 0.000 0.206 26 Q C 0.788 176.981 176.000 0.321 0.000 0.878 26 Q CA 0.301 56.234 55.803 0.217 0.000 0.944 26 Q CB 0.840 29.671 28.738 0.154 0.000 1.100 26 Q HN 0.807 nan 8.270 nan 0.000 0.509 27 T N -2.872 111.779 114.554 0.162 0.000 2.883 27 T HA 0.681 5.030 4.350 -0.002 0.000 0.296 27 T C -0.602 174.078 174.700 -0.033 0.000 1.117 27 T CA -0.788 61.413 62.100 0.170 0.000 1.006 27 T CB 1.341 70.287 68.868 0.130 0.000 1.191 27 T HN -0.004 nan 8.240 nan 0.000 0.508 28 L N 2.734 123.935 121.223 -0.038 0.000 2.282 28 L HA 0.545 4.884 4.340 -0.002 0.000 0.288 28 L C 1.160 178.005 176.870 -0.041 0.000 1.033 28 L CA -0.929 53.842 54.840 -0.115 0.000 0.807 28 L CB 1.785 43.753 42.059 -0.152 0.000 1.209 28 L HN 1.051 nan 8.230 nan 0.000 0.423 29 T N -1.613 112.915 114.554 -0.043 0.000 2.814 29 T HA 0.154 4.503 4.350 -0.002 0.000 0.284 29 T C 1.010 175.694 174.700 -0.028 0.000 0.998 29 T CA -0.647 61.439 62.100 -0.023 0.000 0.935 29 T CB 1.347 70.203 68.868 -0.020 0.000 1.167 29 T HN 0.602 nan 8.240 nan 0.000 0.545 30 K N 0.065 120.453 120.400 -0.020 0.000 2.097 30 K HA -0.068 4.251 4.320 -0.002 0.000 0.206 30 K C 2.297 178.884 176.600 -0.022 0.000 1.049 30 K CA 1.516 57.790 56.287 -0.022 0.000 0.933 30 K CB -1.098 31.393 32.500 -0.015 0.000 0.717 30 K HN 0.775 nan 8.250 nan 0.000 0.442 31 G N 1.003 109.793 108.800 -0.017 0.000 2.402 31 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.216 31 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.216 31 G C 1.172 176.064 174.900 -0.012 0.000 1.162 31 G CA 0.660 45.754 45.100 -0.012 0.000 0.777 31 G HN 0.424 nan 8.290 nan 0.000 0.539 32 E N -0.285 119.902 120.200 -0.022 0.000 2.072 32 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 32 E C 2.369 178.940 176.600 -0.048 0.000 0.985 32 E CA 0.646 57.033 56.400 -0.021 0.000 0.801 32 E CB -0.167 29.498 29.700 -0.057 0.000 0.750 32 E HN 0.324 nan 8.360 nan 0.000 0.452 33 L N 1.927 123.110 121.223 -0.067 0.000 2.046 33 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 33 L C 2.225 179.052 176.870 -0.072 0.000 1.077 33 L CA 1.881 56.672 54.840 -0.082 0.000 0.747 33 L CB -0.354 41.666 42.059 -0.065 0.000 0.896 33 L HN -0.074 nan 8.230 nan 0.000 0.432 34 K N -0.985 119.390 120.400 -0.041 0.000 2.032 34 K HA -0.171 4.148 4.320 -0.002 0.000 0.209 34 K C 1.851 178.433 176.600 -0.030 0.000 1.048 34 K CA 2.174 58.447 56.287 -0.024 0.000 0.927 34 K CB -0.193 32.302 32.500 -0.008 0.000 0.712 34 K HN 0.305 nan 8.250 nan 0.000 0.441 35 V N 1.964 121.867 119.914 -0.019 0.000 2.295 35 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 35 V C 2.381 178.391 176.094 -0.140 0.000 1.049 35 V CA 1.815 64.121 62.300 0.010 0.000 1.024 35 V CB -0.480 31.412 31.823 0.116 0.000 0.648 35 V HN 0.415 nan 8.190 nan 0.000 0.447 36 L N -0.786 120.226 121.223 -0.352 0.000 2.042 36 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 36 L C 2.543 179.176 176.870 -0.394 0.000 1.076 36 L CA 1.808 56.130 54.840 -0.863 0.000 0.749 36 L CB -0.212 41.445 42.059 -0.670 0.000 0.893 36 L HN 0.240 nan 8.230 nan 0.000 0.432 37 M N -0.455 119.043 119.600 -0.169 0.000 2.117 37 M HA -0.207 4.272 4.480 -0.002 0.000 0.262 37 M C 2.089 178.376 176.300 -0.022 0.000 1.065 37 M CA 1.725 56.993 55.300 -0.053 0.000 1.114 37 M CB -1.224 31.382 32.600 0.010 0.000 1.361 37 M HN 0.331 nan 8.290 nan 0.000 0.408 38 E N -0.251 119.937 120.200 -0.020 0.000 2.150 38 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 38 E C 2.087 178.695 176.600 0.013 0.000 0.985 38 E CA 0.750 57.158 56.400 0.013 0.000 0.814 38 E CB 0.028 29.741 29.700 0.021 0.000 0.752 38 E HN 0.334 nan 8.360 nan 0.000 0.466 39 K N 0.329 120.719 120.400 -0.017 0.000 2.166 39 K HA 0.009 4.328 4.320 -0.002 0.000 0.201 39 K C 1.759 178.372 176.600 0.021 0.000 1.052 39 K CA 0.760 57.066 56.287 0.031 0.000 0.969 39 K CB 0.363 32.941 32.500 0.130 0.000 0.761 39 K HN 0.070 nan 8.250 nan 0.000 0.459 40 E N -0.104 120.065 120.200 -0.053 0.000 2.340 40 E HA 0.138 4.487 4.350 -0.002 0.000 0.198 40 E C 0.691 177.296 176.600 0.008 0.000 0.961 40 E CA 0.265 56.660 56.400 -0.008 0.000 0.905 40 E CB 0.725 30.403 29.700 -0.036 0.000 0.884 40 E HN 0.116 nan 8.360 nan 0.000 0.491 41 L N 2.993 124.218 121.223 0.003 0.000 2.960 41 L HA 0.262 4.601 4.340 -0.002 0.000 0.274 41 L C -2.394 174.533 176.870 0.095 0.000 1.327 41 L CA -1.452 53.406 54.840 0.031 0.000 0.860 41 L CB 1.070 43.102 42.059 -0.044 0.000 1.239 41 L HN -0.185 nan 8.230 nan 0.000 0.551 42 P HA 0.034 nan 4.420 nan 0.000 0.266 42 P C 0.969 178.332 177.300 0.104 0.000 1.195 42 P CA 1.176 64.324 63.100 0.080 0.000 0.768 42 P CB 1.284 33.017 31.700 0.056 0.000 0.838 43 G N 2.403 111.263 108.800 0.099 0.000 2.234 43 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.260 43 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.260 43 G C 0.626 175.592 174.900 0.111 0.000 0.987 43 G CA 0.317 45.466 45.100 0.081 0.000 0.625 43 G HN 0.506 nan 8.290 nan 0.000 0.532 44 F N 1.129 121.092 119.950 0.023 0.000 2.146 44 F HA 0.348 4.874 4.527 -0.002 0.000 0.298 44 F C 1.625 177.447 175.800 0.036 0.000 1.096 44 F CA 1.399 59.420 58.000 0.036 0.000 1.275 44 F CB -0.047 38.998 39.000 0.074 0.000 1.008 44 F HN 0.227 nan 8.300 nan 0.000 0.480 53 A N 1.214 124.037 122.820 0.006 0.000 1.940 53 A HA -0.203 4.116 4.320 -0.002 0.000 0.221 53 A C 2.230 179.823 177.584 0.016 0.000 1.190 53 A CA 2.539 54.584 52.037 0.014 0.000 0.647 53 A CB -1.046 17.967 19.000 0.023 0.000 0.821 53 A HN 0.201 nan 8.150 nan 0.000 0.457 54 V N 0.481 120.401 119.914 0.011 0.000 2.358 54 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 54 V C 2.436 178.521 176.094 -0.016 0.000 1.047 54 V CA 2.243 64.542 62.300 -0.002 0.000 1.035 54 V CB -0.638 31.183 31.823 -0.003 0.000 0.658 54 V HN 0.744 nan 8.190 nan 0.000 0.452 55 D N -0.044 120.350 120.400 -0.010 0.000 2.144 55 D HA -0.176 4.462 4.640 -0.002 0.000 0.200 55 D C 2.121 178.412 176.300 -0.015 0.000 0.978 55 D CA 1.008 55.000 54.000 -0.013 0.000 0.833 55 D CB 0.085 40.881 40.800 -0.008 0.000 0.961 55 D HN 0.281 nan 8.370 nan 0.000 0.470 56 K N 0.709 121.103 120.400 -0.010 0.000 2.097 56 K HA -0.079 4.240 4.320 -0.002 0.000 0.205 56 K C 2.315 178.903 176.600 -0.020 0.000 1.050 56 K CA 0.076 56.357 56.287 -0.009 0.000 0.938 56 K CB -0.458 32.041 32.500 -0.002 0.000 0.718 56 K HN 0.302 nan 8.250 nan 0.000 0.442 57 L N 1.091 122.297 121.223 -0.028 0.000 2.017 57 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 57 L C 2.501 179.306 176.870 -0.108 0.000 1.073 57 L CA 1.017 55.813 54.840 -0.073 0.000 0.745 57 L CB -0.270 41.731 42.059 -0.097 0.000 0.894 57 L HN 0.130 nan 8.230 nan 0.000 0.432 58 L N 0.110 121.285 121.223 -0.079 0.000 2.042 58 L HA -0.283 4.056 4.340 -0.002 0.000 0.210 58 L C 2.558 179.401 176.870 -0.044 0.000 1.076 58 L CA 1.748 56.548 54.840 -0.066 0.000 0.749 58 L CB -0.253 41.781 42.059 -0.042 0.000 0.893 58 L HN 0.142 nan 8.230 nan 0.000 0.432 59 K N -0.422 119.959 120.400 -0.031 0.000 2.147 59 K HA -0.170 4.149 4.320 -0.002 0.000 0.205 59 K C 1.692 178.282 176.600 -0.018 0.000 1.049 59 K CA 1.544 57.820 56.287 -0.018 0.000 0.936 59 K CB -0.176 32.317 32.500 -0.011 0.000 0.722 59 K HN 0.378 nan 8.250 nan 0.000 0.446 60 D N 0.596 120.980 120.400 -0.027 0.000 2.123 60 D HA -0.082 4.557 4.640 -0.002 0.000 0.200 60 D C 1.754 178.040 176.300 -0.024 0.000 0.976 60 D CA 0.962 54.951 54.000 -0.019 0.000 0.831 60 D CB 0.053 40.843 40.800 -0.016 0.000 0.974 60 D HN 0.120 nan 8.370 nan 0.000 0.469 61 L N 0.188 121.376 121.223 -0.058 0.000 2.270 61 L HA 0.004 4.343 4.340 -0.002 0.000 0.210 61 L C 0.639 177.502 176.870 -0.012 0.000 1.104 61 L CA 0.164 54.974 54.840 -0.050 0.000 0.804 61 L CB -0.234 41.755 42.059 -0.116 0.000 0.937 61 L HN -0.110 nan 8.230 nan 0.000 0.450 62 D N 1.146 121.540 120.400 -0.010 0.000 2.356 62 D HA 0.085 4.724 4.640 -0.002 0.000 0.272 62 D C 0.878 177.184 176.300 0.010 0.000 1.337 62 D CA 0.266 54.270 54.000 0.007 0.000 0.970 62 D CB 1.387 42.190 40.800 0.004 0.000 1.092 62 D HN 0.156 nan 8.370 nan 0.000 0.516 63 A N 4.355 127.184 122.820 0.016 0.000 2.072 63 A HA -0.111 4.208 4.320 -0.002 0.000 0.216 63 A C 1.550 179.144 177.584 0.015 0.000 1.156 63 A CA 0.425 52.471 52.037 0.014 0.000 0.701 63 A CB -0.093 18.916 19.000 0.015 0.000 0.816 63 A HN 0.628 nan 8.150 nan 0.000 0.458 64 N N -1.234 117.477 118.700 0.019 0.000 2.203 64 N HA 0.198 4.937 4.740 -0.002 0.000 0.207 64 N C 0.885 176.405 175.510 0.016 0.000 1.130 64 N CA 0.728 53.789 53.050 0.018 0.000 0.861 64 N CB -0.236 38.264 38.487 0.023 0.000 1.005 64 N HN 0.605 nan 8.380 nan 0.000 0.507 65 G N 1.915 110.724 108.800 0.014 0.000 2.198 65 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.260 65 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.260 65 G C 0.042 174.950 174.900 0.013 0.000 1.025 65 G CA 0.592 45.699 45.100 0.012 0.000 0.769 65 G HN 0.644 nan 8.290 nan 0.000 0.507 66 D N -1.195 119.215 120.400 0.017 0.000 2.340 66 D HA 0.461 5.100 4.640 -0.002 0.000 0.217 66 D C 1.591 177.901 176.300 0.016 0.000 1.081 66 D CA 0.606 54.617 54.000 0.018 0.000 0.842 66 D CB -0.322 40.492 40.800 0.024 0.000 0.934 66 D HN 1.596 nan 8.370 nan 0.000 0.511 67 A N -0.765 122.063 122.820 0.013 0.000 2.887 67 A HA -0.269 4.050 4.320 -0.002 0.000 0.257 67 A C 0.107 177.697 177.584 0.010 0.000 1.372 67 A CA 1.281 53.323 52.037 0.008 0.000 0.879 67 A CB -2.449 16.555 19.000 0.005 0.000 1.082 67 A HN 0.487 nan 8.150 nan 0.000 0.703 68 Q N -1.687 118.125 119.800 0.021 0.000 2.456 68 Q HA 0.675 5.014 4.340 -0.002 0.000 0.283 68 Q C -0.830 175.201 176.000 0.053 0.000 1.084 68 Q CA -0.795 55.026 55.803 0.031 0.000 0.801 68 Q CB 2.748 31.509 28.738 0.039 0.000 1.434 68 Q HN 0.475 nan 8.270 nan 0.000 0.419 69 V N 2.266 122.226 119.914 0.075 0.000 2.347 69 V HA 0.231 4.350 4.120 -0.002 0.000 0.280 69 V C -0.568 175.675 176.094 0.249 0.000 1.021 69 V CA -0.633 61.746 62.300 0.131 0.000 0.847 69 V CB 0.852 32.756 31.823 0.135 0.000 0.990 69 V HN 0.798 nan 8.190 nan 0.000 0.444 70 D N 2.833 123.363 120.400 0.217 0.000 2.466 70 D HA 0.180 4.819 4.640 -0.002 0.000 0.262 70 D C 0.968 177.356 176.300 0.146 0.000 1.177 70 D CA -0.728 53.429 54.000 0.262 0.000 1.035 70 D CB 0.681 41.576 40.800 0.157 0.000 1.105 70 D HN 0.227 nan 8.370 nan 0.000 0.551 71 F N 0.319 120.127 119.950 -0.237 0.000 2.134 71 F HA -0.165 4.361 4.527 -0.002 0.000 0.299 71 F C 2.302 178.023 175.800 -0.131 0.000 1.097 71 F CA 1.652 59.322 58.000 -0.551 0.000 1.264 71 F CB -0.313 38.284 39.000 -0.672 0.000 1.001 71 F HN 0.262 nan 8.300 nan 0.000 0.479 72 S N 0.122 115.793 115.700 -0.048 0.000 2.359 72 S HA -0.243 4.226 4.470 -0.002 0.000 0.224 72 S C 1.811 176.347 174.600 -0.106 0.000 1.035 72 S CA 1.747 59.905 58.200 -0.071 0.000 1.018 72 S CB -0.487 62.723 63.200 0.017 0.000 0.876 72 S HN 0.514 nan 8.310 nan 0.000 0.448 73 E N 0.183 120.367 120.200 -0.027 0.000 2.077 73 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 73 E C 1.798 178.417 176.600 0.032 0.000 0.989 73 E CA 1.104 57.512 56.400 0.013 0.000 0.800 73 E CB -0.234 29.498 29.700 0.054 0.000 0.746 73 E HN 0.538 nan 8.360 nan 0.000 0.452 74 F N 1.193 121.055 119.950 -0.148 0.000 2.113 74 F HA -0.157 4.370 4.527 -0.001 0.000 0.297 74 F C 2.144 177.809 175.800 -0.225 0.000 1.103 74 F CA 1.055 58.990 58.000 -0.108 0.000 1.248 74 F CB -0.160 38.809 39.000 -0.052 0.000 0.999 74 F HN -0.069 nan 8.300 nan 0.000 0.475 75 I N -0.459 119.762 120.570 -0.582 0.000 2.493 75 I HA -0.191 3.978 4.170 -0.002 0.000 0.254 75 I C 1.986 177.895 176.117 -0.347 0.000 1.160 75 I CA 0.934 61.870 61.300 -0.608 0.000 1.445 75 I CB -0.301 37.324 38.000 -0.625 0.000 1.086 75 I HN 0.045 nan 8.210 nan 0.000 0.433 76 V N 0.251 120.036 119.914 -0.214 0.000 2.427 76 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 76 V C 2.220 178.260 176.094 -0.090 0.000 1.051 76 V CA 2.033 64.265 62.300 -0.114 0.000 1.048 76 V CB -0.815 30.979 31.823 -0.049 0.000 0.666 76 V HN 0.552 nan 8.190 nan 0.000 0.456 77 F N 0.789 120.586 119.950 -0.256 0.000 2.102 77 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 77 F C 2.207 177.811 175.800 -0.325 0.000 1.105 77 F CA 1.764 59.611 58.000 -0.255 0.000 1.239 77 F CB -0.578 38.268 39.000 -0.257 0.000 0.991 77 F HN -0.022 nan 8.300 nan 0.000 0.474 78 V N 0.812 120.322 119.914 -0.673 0.000 2.332 78 V HA -0.320 3.798 4.120 -0.002 0.000 0.248 78 V C 2.800 178.626 176.094 -0.446 0.000 1.055 78 V CA 1.850 63.729 62.300 -0.700 0.000 1.038 78 V CB -1.694 29.738 31.823 -0.652 0.000 0.651 78 V HN 0.507 nan 8.190 nan 0.000 0.450 79 A N -0.095 122.534 122.820 -0.318 0.000 1.902 79 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 79 A C 2.440 179.921 177.584 -0.171 0.000 1.181 79 A CA 2.068 53.987 52.037 -0.197 0.000 0.623 79 A CB -0.780 18.136 19.000 -0.140 0.000 0.818 79 A HN 0.567 nan 8.150 nan 0.000 0.443 80 A N 0.053 122.763 122.820 -0.184 0.000 1.877 80 A HA -0.071 4.248 4.320 -0.002 0.000 0.216 80 A C 1.972 179.473 177.584 -0.138 0.000 1.186 80 A CA 1.736 53.702 52.037 -0.118 0.000 0.620 80 A CB -0.536 18.429 19.000 -0.058 0.000 0.822 80 A HN 0.387 nan 8.150 nan 0.000 0.443 81 I N 0.476 120.872 120.570 -0.289 0.000 2.163 81 I HA -0.185 3.984 4.170 -0.002 0.000 0.243 81 I C 2.537 178.578 176.117 -0.127 0.000 1.085 81 I CA 2.074 63.231 61.300 -0.240 0.000 1.347 81 I CB -2.000 35.705 38.000 -0.493 0.000 1.044 81 I HN 0.268 nan 8.210 nan 0.000 0.408 82 T N -0.139 114.324 114.554 -0.151 0.000 2.746 82 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 82 T C 2.153 176.861 174.700 0.014 0.000 1.039 82 T CA 1.823 63.888 62.100 -0.058 0.000 1.142 82 T CB -0.331 68.489 68.868 -0.080 0.000 0.866 82 T HN 0.307 nan 8.240 nan 0.000 0.444 83 S N 0.955 116.647 115.700 -0.014 0.000 2.382 83 S HA -0.062 4.407 4.470 -0.002 0.000 0.228 83 S C 2.382 177.025 174.600 0.072 0.000 1.027 83 S CA 1.250 59.467 58.200 0.028 0.000 0.991 83 S CB -0.526 62.670 63.200 -0.007 0.000 0.823 83 S HN 0.521 nan 8.310 nan 0.000 0.469 84 A N 0.221 123.064 122.820 0.039 0.000 1.933 84 A HA -0.092 4.227 4.320 -0.002 0.000 0.218 84 A C 2.500 180.125 177.584 0.068 0.000 1.175 84 A CA 1.614 53.679 52.037 0.047 0.000 0.628 84 A CB -1.367 17.650 19.000 0.028 0.000 0.814 84 A HN 0.722 nan 8.150 nan 0.000 0.444 85 C N -1.711 117.639 119.300 0.084 0.000 2.432 85 C HA -0.097 4.362 4.460 -0.002 0.000 0.277 85 C C 2.649 177.777 174.990 0.230 0.000 1.249 85 C CA 1.125 60.225 59.018 0.138 0.000 1.725 85 C CB -1.428 26.420 27.740 0.180 0.000 2.028 85 C HN 0.751 nan 8.230 nan 0.000 0.477 86 H N 1.322 120.483 119.070 0.152 0.000 2.387 86 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 86 H C 2.257 177.657 175.328 0.120 0.000 1.090 86 H CA 2.060 58.206 56.048 0.163 0.000 1.332 86 H CB -0.197 29.619 29.762 0.089 0.000 1.386 86 H HN 0.464 nan 8.280 nan 0.000 0.516 87 K N -0.294 120.213 120.400 0.179 0.000 2.097 87 K HA -0.201 4.117 4.320 -0.002 0.000 0.206 87 K C 2.203 178.796 176.600 -0.012 0.000 1.049 87 K CA 1.331 57.675 56.287 0.095 0.000 0.933 87 K CB -0.414 32.137 32.500 0.084 0.000 0.717 87 K HN 0.227 nan 8.250 nan 0.000 0.442 88 Y N -0.088 120.108 120.300 -0.174 0.000 2.145 88 Y HA -0.171 4.378 4.550 -0.001 0.000 0.286 88 Y C 1.366 177.009 175.900 -0.427 0.000 1.145 88 Y CA 1.790 59.682 58.100 -0.346 0.000 1.148 88 Y CB -0.119 38.021 38.460 -0.534 0.000 0.981 88 Y HN 0.028 nan 8.280 nan 0.000 0.507 89 F N 0.344 120.282 119.950 -0.020 0.000 2.456 89 F HA -0.021 4.504 4.527 -0.002 0.000 0.298 89 F C 2.422 178.105 175.800 -0.194 0.000 1.104 89 F CA 1.272 59.202 58.000 -0.118 0.000 1.435 89 F CB -0.610 38.358 39.000 -0.054 0.000 1.078 89 F HN 0.143 nan 8.300 nan 0.000 0.546 90 E N 0.616 120.755 120.200 -0.102 0.000 2.077 90 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 90 E C 1.997 178.538 176.600 -0.099 0.000 0.989 90 E CA 1.087 57.428 56.400 -0.099 0.000 0.800 90 E CB 0.173 29.837 29.700 -0.059 0.000 0.746 90 E HN 0.134 nan 8.360 nan 0.000 0.452 91 K N 0.067 120.368 120.400 -0.166 0.000 2.103 91 K HA -0.007 4.312 4.320 -0.002 0.000 0.204 91 K C 2.012 178.478 176.600 -0.223 0.000 1.052 91 K CA 0.915 57.089 56.287 -0.188 0.000 0.945 91 K CB -0.346 32.018 32.500 -0.227 0.000 0.722 91 K HN 0.137 nan 8.250 nan 0.000 0.443 92 A N 1.265 123.889 122.820 -0.326 0.000 2.131 92 A HA -0.071 4.248 4.320 -0.002 0.000 0.220 92 A C 2.173 179.697 177.584 -0.099 0.000 1.158 92 A CA 1.677 53.565 52.037 -0.248 0.000 0.665 92 A CB -0.937 17.922 19.000 -0.234 0.000 0.795 92 A HN 0.362 nan 8.150 nan 0.000 0.460 93 G N -1.716 107.039 108.800 -0.074 0.000 2.807 93 G HA2 0.318 4.277 3.960 -0.002 0.000 0.207 93 G HA3 0.318 4.277 3.960 -0.002 0.000 0.207 93 G C 0.133 175.012 174.900 -0.035 0.000 1.151 93 G CA 1.083 46.161 45.100 -0.036 0.000 0.800 93 G HN 0.520 nan 8.290 nan 0.000 0.523 94 L N 0.000 121.194 121.223 -0.048 0.000 2.949 94 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 94 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 94 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 94 L HN 0.000 nan 8.230 nan 0.000 0.502