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 3g71_1_V DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.633 174.700 -0.112 0.000 1.109 1 T CA 0.000 61.999 62.100 -0.169 0.000 1.349 1 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 2 V N 1.543 121.428 119.914 -0.049 0.000 3.125 2 V HA 0.517 4.637 4.120 0.000 0.000 0.249 2 V C 0.732 176.883 176.094 0.094 0.000 1.113 2 V CA 0.542 62.874 62.300 0.053 0.000 1.106 2 V CB 0.432 32.274 31.823 0.032 0.000 0.768 2 V HN 0.455 nan 8.190 nan 0.000 0.468 3 L N 0.826 122.040 121.223 -0.014 0.000 2.280 3 L HA 0.575 4.915 4.340 0.000 0.000 0.287 3 L C -0.471 176.353 176.870 -0.078 0.000 1.023 3 L CA -0.183 54.671 54.840 0.023 0.000 0.819 3 L CB 0.612 42.670 42.059 -0.001 0.000 1.212 3 L HN 0.255 nan 8.230 nan 0.000 0.420 4 H N 2.200 121.270 119.070 -0.000 0.000 2.544 4 H HA 0.390 4.946 4.556 -0.000 0.000 0.342 4 H C 1.095 176.423 175.328 -0.000 0.000 1.185 4 H CA -0.579 55.469 56.048 -0.000 0.000 1.264 4 H CB 1.403 31.165 29.762 -0.000 0.000 1.607 4 H HN 0.368 nan 8.280 nan 0.000 0.550 5 V N 0.477 120.460 119.914 0.115 0.000 2.343 5 V HA -0.262 3.858 4.120 0.000 0.000 0.247 5 V C 2.384 178.512 176.094 0.058 0.000 1.051 5 V CA 2.072 64.409 62.300 0.061 0.000 1.036 5 V CB -0.452 31.397 31.823 0.043 0.000 0.654 5 V HN 0.769 nan 8.190 nan 0.000 0.451 6 Q N 0.070 119.912 119.800 0.069 0.000 2.124 6 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 6 Q C 2.210 178.230 176.000 0.033 0.000 0.977 6 Q CA 1.912 57.739 55.803 0.039 0.000 0.850 6 Q CB -0.066 28.686 28.738 0.023 0.000 0.901 6 Q HN 0.744 nan 8.270 nan 0.000 0.429 7 E N -0.028 120.202 120.200 0.050 0.000 2.204 7 E HA -0.138 4.212 4.350 0.000 0.000 0.194 7 E C 1.883 178.503 176.600 0.033 0.000 0.989 7 E CA 0.909 57.333 56.400 0.040 0.000 0.824 7 E CB 0.022 29.759 29.700 0.062 0.000 0.756 7 E HN 0.482 nan 8.360 nan 0.000 0.477 8 I N 0.414 121.006 120.570 0.035 0.000 2.716 8 I HA -0.115 4.055 4.170 0.000 0.000 0.259 8 I C 2.277 178.405 176.117 0.017 0.000 1.172 8 I CA 0.549 61.864 61.300 0.024 0.000 1.478 8 I CB -0.070 37.943 38.000 0.021 0.000 1.104 8 I HN -0.047 nan 8.210 nan 0.000 0.439 9 R N 0.611 121.122 120.500 0.018 0.000 2.193 9 R HA -0.060 4.280 4.340 0.000 0.000 0.213 9 R C 1.260 177.566 176.300 0.010 0.000 1.055 9 R CA 0.774 56.882 56.100 0.013 0.000 0.995 9 R CB -0.100 30.208 30.300 0.013 0.000 0.893 9 R HN 0.308 nan 8.270 nan 0.000 0.459 10 D N 0.402 120.808 120.400 0.011 0.000 2.234 10 D HA -0.010 4.630 4.640 0.000 0.000 0.205 10 D C 0.820 177.124 176.300 0.007 0.000 0.962 10 D CA 0.767 54.771 54.000 0.007 0.000 0.855 10 D CB 0.173 40.977 40.800 0.006 0.000 0.951 10 D HN 0.113 nan 8.370 nan 0.000 0.500 11 M N 0.194 119.799 119.600 0.009 0.000 2.245 11 M HA 0.037 4.517 4.480 0.000 0.000 0.330 11 M C 0.795 177.099 176.300 0.006 0.000 1.098 11 M CA 0.475 55.780 55.300 0.008 0.000 1.172 11 M CB 0.974 33.579 32.600 0.010 0.000 1.467 11 M HN -0.228 nan 8.290 nan 0.000 0.454 12 T N 1.342 115.899 114.554 0.005 0.000 2.918 12 T HA 0.246 4.596 4.350 0.000 0.000 0.283 12 T C -1.812 172.891 174.700 0.004 0.000 1.001 12 T CA -1.890 60.213 62.100 0.004 0.000 1.041 12 T CB 1.150 70.020 68.868 0.003 0.000 1.028 12 T HN 0.387 nan 8.240 nan 0.000 0.511 13 P HA -0.112 nan 4.420 nan 0.000 0.217 13 P C 0.866 178.168 177.300 0.003 0.000 1.148 13 P CA 1.107 64.209 63.100 0.003 0.000 0.834 13 P CB 0.111 31.813 31.700 0.003 0.000 0.783 14 A N -0.858 121.964 122.820 0.003 0.000 2.021 14 A HA -0.114 4.206 4.320 0.000 0.000 0.216 14 A C 2.057 179.642 177.584 0.003 0.000 1.163 14 A CA 1.071 53.109 52.037 0.003 0.000 0.676 14 A CB -0.725 18.276 19.000 0.002 0.000 0.818 14 A HN 0.161 nan 8.150 nan 0.000 0.453 15 E N -0.379 119.823 120.200 0.004 0.000 2.158 15 E HA -0.082 4.268 4.350 0.000 0.000 0.191 15 E C 2.206 178.809 176.600 0.005 0.000 0.982 15 E CA 0.503 56.906 56.400 0.005 0.000 0.823 15 E CB -0.038 29.665 29.700 0.005 0.000 0.766 15 E HN 0.515 nan 8.360 nan 0.000 0.468 16 R N 0.674 121.177 120.500 0.005 0.000 2.073 16 R HA -0.042 4.298 4.340 0.000 0.000 0.229 16 R C 2.040 178.343 176.300 0.004 0.000 1.120 16 R CA 0.722 56.825 56.100 0.005 0.000 0.967 16 R CB -0.006 30.297 30.300 0.005 0.000 0.862 16 R HN 0.081 nan 8.270 nan 0.000 0.436 17 E N 0.522 120.724 120.200 0.003 0.000 2.268 17 E HA -0.097 4.253 4.350 0.000 0.000 0.195 17 E C 1.716 178.318 176.600 0.002 0.000 0.995 17 E CA 0.984 57.385 56.400 0.002 0.000 0.836 17 E CB 0.163 29.864 29.700 0.002 0.000 0.763 17 E HN 0.318 nan 8.360 nan 0.000 0.491 18 A N 0.765 123.587 122.820 0.003 0.000 1.943 18 A HA -0.087 4.233 4.320 0.000 0.000 0.213 18 A C 2.019 179.604 177.584 0.003 0.000 1.181 18 A CA 0.989 53.028 52.037 0.003 0.000 0.653 18 A CB -0.062 18.940 19.000 0.003 0.000 0.833 18 A HN 0.036 nan 8.150 nan 0.000 0.451 19 E N -0.378 119.824 120.200 0.004 0.000 2.216 19 E HA -0.062 4.288 4.350 0.000 0.000 0.192 19 E C 1.662 178.264 176.600 0.003 0.000 0.988 19 E CA 0.526 56.929 56.400 0.004 0.000 0.834 19 E CB -0.265 29.438 29.700 0.006 0.000 0.772 19 E HN 0.384 nan 8.360 nan 0.000 0.479 20 L N 0.722 121.946 121.223 0.002 0.000 2.027 20 L HA -0.103 4.237 4.340 0.000 0.000 0.206 20 L C 1.541 178.412 176.870 0.001 0.000 1.074 20 L CA 1.922 56.763 54.840 0.001 0.000 0.745 20 L CB -0.442 41.618 42.059 0.001 0.000 0.898 20 L HN 0.080 nan 8.230 nan 0.000 0.433 21 D N -0.602 119.798 120.400 0.001 0.000 2.219 21 D HA -0.159 4.481 4.640 0.000 0.000 0.205 21 D C 1.573 177.873 176.300 0.001 0.000 0.970 21 D CA 0.993 54.993 54.000 0.001 0.000 0.851 21 D CB 0.066 40.866 40.800 0.001 0.000 0.943 21 D HN 0.435 nan 8.370 nan 0.000 0.488 22 D N 0.182 120.582 120.400 0.001 0.000 2.149 22 D HA -0.022 4.618 4.640 0.000 0.000 0.201 22 D C 2.331 178.631 176.300 0.001 0.000 0.972 22 D CA 0.301 54.302 54.000 0.002 0.000 0.835 22 D CB 0.103 40.904 40.800 0.003 0.000 0.966 22 D HN 0.247 nan 8.370 nan 0.000 0.476 23 L N 0.480 121.703 121.223 0.000 0.000 2.179 23 L HA -0.039 4.301 4.340 0.000 0.000 0.208 23 L C 2.339 179.208 176.870 -0.002 0.000 1.096 23 L CA 0.717 55.556 54.840 -0.001 0.000 0.779 23 L CB -0.076 41.982 42.059 -0.002 0.000 0.922 23 L HN -0.101 nan 8.230 nan 0.000 0.443 24 K N -0.489 119.910 120.400 -0.001 0.000 2.148 24 K HA -0.086 4.234 4.320 0.000 0.000 0.204 24 K C 1.956 178.555 176.600 -0.001 0.000 1.050 24 K CA 1.460 57.746 56.287 -0.001 0.000 0.942 24 K CB -0.003 32.497 32.500 -0.001 0.000 0.724 24 K HN 0.262 nan 8.250 nan 0.000 0.446 25 T N 0.555 115.109 114.554 -0.001 0.000 2.978 25 T HA -0.079 4.271 4.350 0.000 0.000 0.262 25 T C 1.587 176.286 174.700 -0.001 0.000 1.063 25 T CA 0.769 62.868 62.100 -0.000 0.000 1.140 25 T CB 0.099 68.967 68.868 0.000 0.000 0.886 25 T HN 0.298 nan 8.240 nan 0.000 0.470 26 E N 0.346 120.546 120.200 -0.001 0.000 2.216 26 E HA -0.033 4.317 4.350 0.000 0.000 0.192 26 E C 1.975 178.574 176.600 -0.002 0.000 0.988 26 E CA 0.389 56.789 56.400 -0.001 0.000 0.834 26 E CB 0.009 29.708 29.700 -0.001 0.000 0.772 26 E HN 0.257 nan 8.360 nan 0.000 0.479 27 L N 0.562 121.783 121.223 -0.002 0.000 2.068 27 L HA -0.047 4.293 4.340 0.000 0.000 0.204 27 L C 2.168 179.036 176.870 -0.002 0.000 1.076 27 L CA 1.141 55.980 54.840 -0.003 0.000 0.753 27 L CB -0.413 41.644 42.059 -0.003 0.000 0.910 27 L HN 0.173 nan 8.230 nan 0.000 0.439 28 L N -0.073 121.148 121.223 -0.002 0.000 2.131 28 L HA -0.155 4.185 4.340 0.000 0.000 0.210 28 L C 1.867 178.736 176.870 -0.001 0.000 1.092 28 L CA 1.477 56.316 54.840 -0.001 0.000 0.759 28 L CB -0.588 41.470 42.059 -0.001 0.000 0.903 28 L HN 0.356 nan 8.230 nan 0.000 0.435 29 N N -0.695 118.004 118.700 -0.001 0.000 2.463 29 N HA 0.041 4.781 4.740 0.000 0.000 0.181 29 N C 1.550 177.059 175.510 -0.001 0.000 1.078 29 N CA 0.944 53.993 53.050 -0.001 0.000 0.902 29 N CB 0.039 38.525 38.487 -0.001 0.000 0.970 29 N HN 0.458 nan 8.380 nan 0.000 0.451 30 A N 0.660 123.479 122.820 -0.002 0.000 1.956 30 A HA 0.106 4.426 4.320 0.000 0.000 0.212 30 A C 2.143 179.726 177.584 -0.002 0.000 1.188 30 A CA 0.375 52.411 52.037 -0.002 0.000 0.675 30 A CB -0.031 18.968 19.000 -0.002 0.000 0.845 30 A HN 0.078 nan 8.150 nan 0.000 0.455 31 R N -0.210 120.289 120.500 -0.002 0.000 2.148 31 R HA 0.007 4.347 4.340 0.000 0.000 0.227 31 R C 2.248 178.548 176.300 -0.001 0.000 1.103 31 R CA 0.977 57.076 56.100 -0.002 0.000 0.983 31 R CB -0.273 30.026 30.300 -0.002 0.000 0.874 31 R HN 0.499 nan 8.270 nan 0.000 0.451 32 A N 0.406 123.226 122.820 -0.001 0.000 1.929 32 A HA -0.049 4.271 4.320 0.000 0.000 0.216 32 A C 2.164 179.747 177.584 -0.001 0.000 1.176 32 A CA 0.909 52.946 52.037 -0.001 0.000 0.628 32 A CB -0.112 18.888 19.000 -0.001 0.000 0.816 32 A HN 0.102 nan 8.150 nan 0.000 0.444 33 V N -0.066 119.848 119.914 -0.001 0.000 2.871 33 V HA -0.192 3.928 4.120 0.000 0.000 0.256 33 V C 2.492 178.585 176.094 -0.001 0.000 1.082 33 V CA 1.897 64.197 62.300 -0.001 0.000 1.105 33 V CB -0.548 31.275 31.823 -0.001 0.000 0.713 33 V HN 0.732 nan 8.190 nan 0.000 0.473 34 Q N -0.047 119.752 119.800 -0.001 0.000 2.269 34 Q HA -0.033 4.307 4.340 0.000 0.000 0.201 34 Q C 2.202 178.201 176.000 -0.001 0.000 0.946 34 Q CA 1.182 56.984 55.803 -0.001 0.000 0.877 34 Q CB -0.057 28.680 28.738 -0.002 0.000 0.963 34 Q HN 0.623 nan 8.270 nan 0.000 0.472 35 A N 0.244 123.063 122.820 -0.001 0.000 2.014 35 A HA 0.053 4.373 4.320 0.000 0.000 0.218 35 A C 1.999 179.582 177.584 -0.001 0.000 1.163 35 A CA 1.261 53.298 52.037 -0.001 0.000 0.652 35 A CB -0.331 18.669 19.000 -0.001 0.000 0.808 35 A HN 0.440 nan 8.150 nan 0.000 0.449 36 A N -1.645 121.174 122.820 -0.001 0.000 2.195 36 A HA 0.431 4.751 4.320 0.000 0.000 0.210 36 A C 1.640 179.224 177.584 -0.001 0.000 1.165 36 A CA 1.059 53.096 52.037 -0.001 0.000 0.806 36 A CB -0.741 18.259 19.000 -0.001 0.000 0.847 36 A HN 1.833 nan 8.150 nan 0.000 0.482 37 G N -0.681 108.118 108.800 -0.001 0.000 2.256 37 G HA2 0.034 3.994 3.960 0.000 0.000 0.272 37 G HA3 0.034 3.994 3.960 0.000 0.000 0.272 37 G C 0.572 175.471 174.900 -0.001 0.000 1.076 37 G CA 0.256 45.356 45.100 -0.001 0.000 0.882 37 G HN 1.263 nan 8.290 nan 0.000 0.497 38 G N -1.395 107.405 108.800 -0.001 0.000 2.569 38 G HA2 0.670 4.630 3.960 0.000 0.000 0.249 38 G HA3 0.670 4.630 3.960 0.000 0.000 0.249 38 G C 1.049 175.949 174.900 -0.001 0.000 1.216 38 G CA 0.380 45.480 45.100 -0.001 0.000 0.845 38 G HN 1.366 nan 8.290 nan 0.000 0.568 39 A N 1.635 124.455 122.820 -0.001 0.000 2.014 39 A HA 0.266 4.586 4.320 0.000 0.000 0.210 39 A C -0.025 177.559 177.584 -0.000 0.000 1.188 39 A CA 0.426 52.463 52.037 -0.000 0.000 0.731 39 A CB -0.374 18.625 19.000 -0.000 0.000 0.858 39 A HN 0.548 nan 8.150 nan 0.000 0.464 40 P HA 0.159 nan 4.420 nan 0.000 0.246 40 P C -0.426 176.874 177.300 -0.000 0.000 1.686 40 P CA 0.113 63.212 63.100 -0.000 0.000 0.867 40 P CB -0.317 31.383 31.700 -0.000 0.000 1.733 41 E N 0.867 121.067 120.200 -0.001 0.000 2.351 41 E HA 0.292 4.642 4.350 0.000 0.000 0.255 41 E C 0.193 176.793 176.600 -0.001 0.000 1.188 41 E CA -0.542 55.858 56.400 -0.001 0.000 0.940 41 E CB 0.543 30.242 29.700 -0.001 0.000 1.094 41 E HN 0.091 nan 8.360 nan 0.000 0.474 42 N N 1.121 119.820 118.700 -0.002 0.000 2.653 42 N HA 0.150 4.890 4.740 0.000 0.000 0.261 42 N C -2.337 173.171 175.510 -0.003 0.000 1.216 42 N CA -0.899 52.150 53.050 -0.002 0.000 0.784 42 N CB 1.626 40.112 38.487 -0.002 0.000 1.327 42 N HN 0.190 nan 8.380 nan 0.000 0.539 43 P HA -0.060 nan 4.420 nan 0.000 0.219 43 P C 1.359 178.656 177.300 -0.005 0.000 1.146 43 P CA 0.937 64.035 63.100 -0.004 0.000 0.808 43 P CB 0.385 32.083 31.700 -0.003 0.000 0.779 44 G N -0.890 107.907 108.800 -0.006 0.000 2.551 44 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 44 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 44 G C 1.691 176.585 174.900 -0.010 0.000 1.137 44 G CA 0.067 45.162 45.100 -0.008 0.000 0.798 44 G HN 0.209 nan 8.290 nan 0.000 0.536 45 R N -0.225 120.271 120.500 -0.008 0.000 2.127 45 R HA 0.252 4.592 4.340 0.000 0.000 0.217 45 R C 2.228 178.522 176.300 -0.009 0.000 1.074 45 R CA 0.360 56.455 56.100 -0.009 0.000 0.991 45 R CB -0.203 30.093 30.300 -0.006 0.000 0.895 45 R HN 0.378 nan 8.270 nan 0.000 0.450 46 I N 0.960 121.526 120.570 -0.007 0.000 2.676 46 I HA -0.221 3.949 4.170 0.000 0.000 0.259 46 I C 2.138 178.249 176.117 -0.009 0.000 1.194 46 I CA 1.164 62.459 61.300 -0.007 0.000 1.473 46 I CB 0.030 38.027 38.000 -0.005 0.000 1.096 46 I HN 0.130 nan 8.210 nan 0.000 0.443 47 K N 0.414 120.808 120.400 -0.010 0.000 2.076 47 K HA -0.141 4.179 4.320 0.000 0.000 0.204 47 K C 1.876 178.467 176.600 -0.015 0.000 1.051 47 K CA 0.990 57.270 56.287 -0.011 0.000 0.949 47 K CB 0.088 32.581 32.500 -0.011 0.000 0.726 47 K HN 0.219 nan 8.250 nan 0.000 0.443 48 E N 0.976 121.165 120.200 -0.018 0.000 2.152 48 E HA -0.133 4.217 4.350 0.000 0.000 0.192 48 E C 2.067 178.654 176.600 -0.022 0.000 0.983 48 E CA 0.636 57.021 56.400 -0.025 0.000 0.818 48 E CB -0.051 29.631 29.700 -0.029 0.000 0.758 48 E HN 0.336 nan 8.360 nan 0.000 0.467 49 L N 0.425 121.638 121.223 -0.016 0.000 2.131 49 L HA -0.168 4.172 4.340 0.000 0.000 0.210 49 L C 2.573 179.436 176.870 -0.012 0.000 1.092 49 L CA 1.143 55.976 54.840 -0.013 0.000 0.759 49 L CB -0.110 41.943 42.059 -0.009 0.000 0.903 49 L HN 0.027 nan 8.230 nan 0.000 0.435 50 R N -0.582 119.910 120.500 -0.012 0.000 2.093 50 R HA -0.088 4.252 4.340 0.000 0.000 0.224 50 R C 2.253 178.546 176.300 -0.012 0.000 1.101 50 R CA 0.834 56.927 56.100 -0.010 0.000 0.979 50 R CB -0.087 30.207 30.300 -0.009 0.000 0.877 50 R HN 0.268 nan 8.270 nan 0.000 0.441 51 K N 0.395 120.785 120.400 -0.017 0.000 2.097 51 K HA -0.024 4.296 4.320 0.000 0.000 0.205 51 K C 2.086 178.673 176.600 -0.022 0.000 1.050 51 K CA 1.173 57.448 56.287 -0.020 0.000 0.938 51 K CB -0.010 32.475 32.500 -0.026 0.000 0.718 51 K HN 0.113 nan 8.250 nan 0.000 0.442 52 A N 1.359 124.166 122.820 -0.023 0.000 1.930 52 A HA -0.107 4.213 4.320 0.000 0.000 0.217 52 A C 2.037 179.613 177.584 -0.013 0.000 1.175 52 A CA 1.103 53.127 52.037 -0.021 0.000 0.627 52 A CB -0.449 18.538 19.000 -0.022 0.000 0.815 52 A HN 0.160 nan 8.150 nan 0.000 0.443 53 I N -0.322 120.242 120.570 -0.010 0.000 2.394 53 I HA -0.249 3.921 4.170 0.000 0.000 0.251 53 I C 2.898 179.011 176.117 -0.006 0.000 1.136 53 I CA 0.891 62.187 61.300 -0.006 0.000 1.425 53 I CB -0.227 37.770 38.000 -0.006 0.000 1.079 53 I HN 0.369 nan 8.210 nan 0.000 0.425 54 A N 0.852 123.667 122.820 -0.008 0.000 1.898 54 A HA -0.173 4.147 4.320 0.000 0.000 0.216 54 A C 2.391 179.971 177.584 -0.006 0.000 1.181 54 A CA 1.261 53.294 52.037 -0.007 0.000 0.620 54 A CB -0.476 18.519 19.000 -0.008 0.000 0.819 54 A HN 0.279 nan 8.150 nan 0.000 0.442 55 R N -0.539 119.957 120.500 -0.008 0.000 2.081 55 R HA -0.059 4.281 4.340 0.000 0.000 0.235 55 R C 1.974 178.273 176.300 -0.002 0.000 1.131 55 R CA 1.664 57.760 56.100 -0.006 0.000 0.960 55 R CB -0.492 29.802 30.300 -0.011 0.000 0.856 55 R HN 0.579 nan 8.270 nan 0.000 0.436 56 I N 0.756 121.325 120.570 -0.002 0.000 2.315 56 I HA -0.254 3.916 4.170 0.000 0.000 0.248 56 I C 2.078 178.195 176.117 0.001 0.000 1.117 56 I CA 1.358 62.659 61.300 0.001 0.000 1.404 56 I CB -0.158 37.843 38.000 0.001 0.000 1.071 56 I HN 0.099 nan 8.210 nan 0.000 0.419 57 K N 0.118 120.517 120.400 -0.000 0.000 2.217 57 K HA -0.078 4.242 4.320 0.000 0.000 0.202 57 K C 2.014 178.614 176.600 0.000 0.000 1.051 57 K CA 1.468 57.755 56.287 -0.000 0.000 0.952 57 K CB -0.099 32.400 32.500 -0.001 0.000 0.736 57 K HN 0.293 nan 8.250 nan 0.000 0.453 58 T N 1.345 115.899 114.554 -0.000 0.000 2.896 58 T HA -0.006 4.344 4.350 0.000 0.000 0.263 58 T C 1.675 176.376 174.700 0.002 0.000 1.050 58 T CA 0.652 62.752 62.100 0.000 0.000 1.140 58 T CB 0.065 68.933 68.868 -0.000 0.000 0.877 58 T HN 0.035 nan 8.240 nan 0.000 0.457 59 I N 1.602 122.174 120.570 0.003 0.000 2.439 59 I HA -0.030 4.140 4.170 0.000 0.000 0.251 59 I C 2.417 178.536 176.117 0.004 0.000 1.139 59 I CA 1.096 62.399 61.300 0.004 0.000 1.438 59 I CB -1.209 36.795 38.000 0.006 0.000 1.085 59 I HN 0.334 nan 8.210 nan 0.000 0.427 60 Q N 0.458 120.260 119.800 0.003 0.000 2.170 60 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 60 Q C 2.283 178.284 176.000 0.002 0.000 0.976 60 Q CA 1.535 57.340 55.803 0.002 0.000 0.858 60 Q CB -0.290 28.449 28.738 0.002 0.000 0.907 60 Q HN 0.597 nan 8.270 nan 0.000 0.433 61 G N 0.537 109.338 108.800 0.002 0.000 2.408 61 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 61 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 61 G C 1.078 175.980 174.900 0.002 0.000 1.156 61 G CA 0.312 45.413 45.100 0.001 0.000 0.793 61 G HN 0.266 nan 8.290 nan 0.000 0.535 62 E N 0.225 120.427 120.200 0.002 0.000 2.072 62 E HA -0.086 4.264 4.350 0.000 0.000 0.191 62 E C 2.279 178.880 176.600 0.003 0.000 0.985 62 E CA 0.913 57.315 56.400 0.003 0.000 0.801 62 E CB 0.095 29.797 29.700 0.003 0.000 0.750 62 E HN 0.294 nan 8.360 nan 0.000 0.452 63 E N -0.696 119.506 120.200 0.003 0.000 2.385 63 E HA 0.037 4.387 4.350 0.000 0.000 0.194 63 E C 0.752 177.353 176.600 0.002 0.000 1.013 63 E CA 0.656 57.057 56.400 0.003 0.000 0.866 63 E CB 0.720 30.422 29.700 0.004 0.000 0.832 63 E HN 0.300 nan 8.360 nan 0.000 0.500 64 G N 2.543 111.345 108.800 0.002 0.000 2.452 64 G HA2 -0.185 3.775 3.960 0.000 0.000 0.275 64 G HA3 -0.185 3.775 3.960 0.000 0.000 0.275 64 G C -0.712 174.189 174.900 0.002 0.000 1.131 64 G CA 0.185 45.286 45.100 0.002 0.000 1.031 64 G HN 0.277 nan 8.290 nan 0.000 0.511 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000