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 1yjn_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 0.000 174.559 174.700 -0.236 0.000 1.109 1 T CA 0.000 61.956 62.100 -0.240 0.000 1.349 1 T CB 0.000 68.815 68.868 -0.088 0.000 0.612 2 V N 2.177 122.046 119.914 -0.075 0.000 2.636 2 V HA 0.121 4.241 4.120 0.000 0.000 0.258 2 V C 1.196 177.305 176.094 0.025 0.000 1.092 2 V CA 1.804 64.109 62.300 0.008 0.000 1.110 2 V CB -0.842 30.985 31.823 0.007 0.000 0.685 2 V HN 0.554 nan 8.190 nan 0.000 0.481 3 L N -0.425 120.747 121.223 -0.084 0.000 2.362 3 L HA 0.655 4.995 4.340 0.000 0.000 0.275 3 L C -0.684 176.075 176.870 -0.185 0.000 0.998 3 L CA -0.549 54.271 54.840 -0.034 0.000 0.820 3 L CB 1.595 43.637 42.059 -0.028 0.000 1.270 3 L HN 0.193 nan 8.230 nan 0.000 0.415 4 H N 1.993 121.063 119.070 -0.000 0.000 2.710 4 H HA 0.495 5.051 4.556 -0.000 0.000 0.361 4 H C 1.005 176.333 175.328 -0.000 0.000 1.175 4 H CA -0.453 55.596 56.048 -0.000 0.000 1.206 4 H CB 1.612 31.374 29.762 -0.000 0.000 1.750 4 H HN 0.369 nan 8.280 nan 0.000 0.553 5 V N 0.565 120.553 119.914 0.123 0.000 2.287 5 V HA -0.291 3.829 4.120 0.000 0.000 0.248 5 V C 2.006 178.137 176.094 0.061 0.000 1.053 5 V CA 1.947 64.287 62.300 0.065 0.000 1.027 5 V CB -0.532 31.321 31.823 0.050 0.000 0.646 5 V HN 0.721 nan 8.190 nan 0.000 0.447 6 Q N -0.052 119.791 119.800 0.071 0.000 2.002 6 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 6 Q C 2.306 178.329 176.000 0.038 0.000 0.988 6 Q CA 2.028 57.855 55.803 0.040 0.000 0.843 6 Q CB -0.342 28.409 28.738 0.021 0.000 0.908 6 Q HN 0.724 nan 8.270 nan 0.000 0.420 7 E N 0.420 120.653 120.200 0.055 0.000 2.187 7 E HA -0.222 4.128 4.350 0.000 0.000 0.199 7 E C 1.919 178.540 176.600 0.036 0.000 1.004 7 E CA 1.040 57.468 56.400 0.046 0.000 0.813 7 E CB -0.257 29.488 29.700 0.075 0.000 0.736 7 E HN 0.447 nan 8.360 nan 0.000 0.468 8 I N 0.343 120.936 120.570 0.038 0.000 2.333 8 I HA -0.167 4.003 4.170 0.000 0.000 0.246 8 I C 2.382 178.510 176.117 0.018 0.000 1.106 8 I CA 0.786 62.101 61.300 0.025 0.000 1.411 8 I CB -0.119 37.894 38.000 0.022 0.000 1.082 8 I HN -0.026 nan 8.210 nan 0.000 0.420 9 R N 0.577 121.088 120.500 0.019 0.000 2.236 9 R HA -0.091 4.249 4.340 0.000 0.000 0.208 9 R C 1.464 177.770 176.300 0.011 0.000 1.036 9 R CA 0.808 56.916 56.100 0.014 0.000 1.001 9 R CB -0.077 30.231 30.300 0.014 0.000 0.896 9 R HN 0.338 nan 8.270 nan 0.000 0.464 10 D N 0.329 120.736 120.400 0.012 0.000 2.234 10 D HA -0.036 4.604 4.640 0.000 0.000 0.205 10 D C 0.867 177.171 176.300 0.008 0.000 0.962 10 D CA 0.716 54.721 54.000 0.009 0.000 0.855 10 D CB 0.128 40.932 40.800 0.008 0.000 0.951 10 D HN 0.154 nan 8.370 nan 0.000 0.500 11 M N 0.248 119.854 119.600 0.010 0.000 2.228 11 M HA -0.014 4.466 4.480 0.000 0.000 0.303 11 M C 0.931 177.234 176.300 0.006 0.000 1.099 11 M CA 0.656 55.961 55.300 0.008 0.000 1.171 11 M CB 0.428 33.034 32.600 0.010 0.000 1.412 11 M HN -0.203 nan 8.290 nan 0.000 0.447 12 T N 0.130 114.687 114.554 0.005 0.000 2.928 12 T HA 0.273 4.623 4.350 0.000 0.000 0.284 12 T C -1.888 172.815 174.700 0.004 0.000 1.008 12 T CA -2.109 59.993 62.100 0.004 0.000 1.057 12 T CB 1.171 70.041 68.868 0.003 0.000 1.018 12 T HN 0.346 nan 8.240 nan 0.000 0.493 13 P HA -0.149 nan 4.420 nan 0.000 0.218 13 P C 1.105 178.407 177.300 0.003 0.000 1.152 13 P CA 1.515 64.617 63.100 0.003 0.000 0.857 13 P CB 0.033 31.735 31.700 0.003 0.000 0.787 14 A N -0.514 122.308 122.820 0.003 0.000 1.969 14 A HA -0.207 4.113 4.320 0.000 0.000 0.218 14 A C 2.068 179.654 177.584 0.003 0.000 1.169 14 A CA 1.529 53.568 52.037 0.003 0.000 0.635 14 A CB -0.994 18.008 19.000 0.002 0.000 0.810 14 A HN 0.217 nan 8.150 nan 0.000 0.445 15 E N -0.490 119.712 120.200 0.004 0.000 2.208 15 E HA -0.110 4.240 4.350 0.000 0.000 0.193 15 E C 2.283 178.886 176.600 0.005 0.000 0.988 15 E CA 0.633 57.036 56.400 0.005 0.000 0.828 15 E CB -0.071 29.632 29.700 0.006 0.000 0.763 15 E HN 0.542 nan 8.360 nan 0.000 0.478 16 R N 1.060 121.563 120.500 0.005 0.000 2.055 16 R HA -0.076 4.264 4.340 0.000 0.000 0.228 16 R C 2.156 178.458 176.300 0.003 0.000 1.143 16 R CA 1.085 57.188 56.100 0.005 0.000 0.945 16 R CB -0.384 29.919 30.300 0.005 0.000 0.841 16 R HN 0.177 nan 8.270 nan 0.000 0.429 17 E N 0.809 121.011 120.200 0.003 0.000 2.233 17 E HA -0.229 4.121 4.350 0.000 0.000 0.199 17 E C 1.910 178.511 176.600 0.002 0.000 1.004 17 E CA 1.313 57.714 56.400 0.002 0.000 0.819 17 E CB -0.094 29.607 29.700 0.002 0.000 0.738 17 E HN 0.387 nan 8.360 nan 0.000 0.478 18 A N 1.212 124.034 122.820 0.002 0.000 1.843 18 A HA -0.175 4.145 4.320 0.000 0.000 0.213 18 A C 2.081 179.666 177.584 0.002 0.000 1.202 18 A CA 1.341 53.379 52.037 0.002 0.000 0.607 18 A CB -0.374 18.628 19.000 0.003 0.000 0.847 18 A HN 0.129 nan 8.150 nan 0.000 0.445 19 E N -0.264 119.938 120.200 0.003 0.000 2.171 19 E HA -0.192 4.158 4.350 0.000 0.000 0.197 19 E C 1.650 178.251 176.600 0.002 0.000 0.997 19 E CA 1.149 57.550 56.400 0.003 0.000 0.810 19 E CB -0.383 29.320 29.700 0.005 0.000 0.738 19 E HN 0.387 nan 8.360 nan 0.000 0.467 20 L N 0.965 122.189 121.223 0.001 0.000 1.948 20 L HA -0.162 4.178 4.340 0.000 0.000 0.212 20 L C 1.716 178.586 176.870 -0.000 0.000 1.074 20 L CA 2.284 57.124 54.840 -0.000 0.000 0.753 20 L CB -0.893 41.166 42.059 0.000 0.000 0.888 20 L HN 0.133 nan 8.230 nan 0.000 0.432 21 D N -0.362 120.038 120.400 0.000 0.000 2.239 21 D HA -0.213 4.427 4.640 0.000 0.000 0.202 21 D C 1.701 178.001 176.300 -0.000 0.000 0.993 21 D CA 1.337 55.337 54.000 0.000 0.000 0.874 21 D CB -0.061 40.740 40.800 0.000 0.000 0.922 21 D HN 0.495 nan 8.370 nan 0.000 0.464 22 D N 0.326 120.726 120.400 0.000 0.000 2.075 22 D HA -0.059 4.581 4.640 0.000 0.000 0.196 22 D C 2.524 178.824 176.300 -0.000 0.000 0.985 22 D CA 0.329 54.330 54.000 0.001 0.000 0.834 22 D CB -0.217 40.584 40.800 0.001 0.000 0.987 22 D HN 0.197 nan 8.370 nan 0.000 0.452 23 L N 1.014 122.236 121.223 -0.001 0.000 1.990 23 L HA -0.230 4.110 4.340 0.000 0.000 0.213 23 L C 2.573 179.441 176.870 -0.003 0.000 1.072 23 L CA 1.402 56.240 54.840 -0.003 0.000 0.755 23 L CB -0.384 41.673 42.059 -0.004 0.000 0.889 23 L HN 0.015 nan 8.230 nan 0.000 0.432 24 K N -0.661 119.737 120.400 -0.003 0.000 2.077 24 K HA -0.236 4.084 4.320 0.000 0.000 0.213 24 K C 2.018 178.617 176.600 -0.002 0.000 1.051 24 K CA 2.246 58.532 56.287 -0.002 0.000 0.929 24 K CB -0.445 32.054 32.500 -0.002 0.000 0.715 24 K HN 0.350 nan 8.250 nan 0.000 0.451 25 T N 0.713 115.266 114.554 -0.002 0.000 2.720 25 T HA -0.190 4.160 4.350 0.000 0.000 0.268 25 T C 1.751 176.450 174.700 -0.001 0.000 1.037 25 T CA 1.485 63.585 62.100 -0.001 0.000 1.144 25 T CB -0.141 68.727 68.868 -0.001 0.000 0.864 25 T HN 0.384 nan 8.240 nan 0.000 0.444 26 E N 0.220 120.419 120.200 -0.002 0.000 2.077 26 E HA -0.135 4.215 4.350 0.000 0.000 0.193 26 E C 2.165 178.763 176.600 -0.003 0.000 0.989 26 E CA 0.790 57.189 56.400 -0.002 0.000 0.800 26 E CB -0.161 29.538 29.700 -0.002 0.000 0.746 26 E HN 0.230 nan 8.360 nan 0.000 0.452 27 L N 0.986 122.207 121.223 -0.003 0.000 1.989 27 L HA -0.192 4.148 4.340 0.000 0.000 0.211 27 L C 2.375 179.243 176.870 -0.003 0.000 1.071 27 L CA 1.616 56.454 54.840 -0.004 0.000 0.749 27 L CB -0.884 41.172 42.059 -0.004 0.000 0.890 27 L HN 0.303 nan 8.230 nan 0.000 0.431 28 L N -0.042 121.179 121.223 -0.003 0.000 2.042 28 L HA -0.220 4.120 4.340 0.000 0.000 0.210 28 L C 2.144 179.013 176.870 -0.002 0.000 1.076 28 L CA 1.830 56.669 54.840 -0.002 0.000 0.749 28 L CB -1.028 41.030 42.059 -0.002 0.000 0.893 28 L HN 0.405 nan 8.230 nan 0.000 0.432 29 N N -0.287 118.412 118.700 -0.002 0.000 2.459 29 N HA -0.038 4.702 4.740 0.000 0.000 0.181 29 N C 1.681 177.190 175.510 -0.002 0.000 1.046 29 N CA 1.078 54.127 53.050 -0.001 0.000 0.904 29 N CB -0.094 38.392 38.487 -0.001 0.000 0.964 29 N HN 0.555 nan 8.380 nan 0.000 0.444 30 A N 1.534 124.352 122.820 -0.002 0.000 1.855 30 A HA -0.011 4.309 4.320 0.000 0.000 0.213 30 A C 2.236 179.819 177.584 -0.002 0.000 1.195 30 A CA 0.653 52.688 52.037 -0.002 0.000 0.610 30 A CB -0.295 18.703 19.000 -0.003 0.000 0.837 30 A HN 0.138 nan 8.150 nan 0.000 0.444 31 R N -0.162 120.337 120.500 -0.002 0.000 2.103 31 R HA -0.153 4.187 4.340 0.000 0.000 0.242 31 R C 2.433 178.732 176.300 -0.002 0.000 1.142 31 R CA 1.366 57.465 56.100 -0.002 0.000 0.960 31 R CB -0.543 29.756 30.300 -0.002 0.000 0.858 31 R HN 0.511 nan 8.270 nan 0.000 0.439 32 A N 0.652 123.471 122.820 -0.002 0.000 1.908 32 A HA -0.132 4.188 4.320 0.000 0.000 0.218 32 A C 2.306 179.890 177.584 -0.001 0.000 1.181 32 A CA 1.578 53.615 52.037 -0.001 0.000 0.627 32 A CB -0.545 18.454 19.000 -0.001 0.000 0.818 32 A HN 0.150 nan 8.150 nan 0.000 0.445 33 V N 0.030 119.943 119.914 -0.001 0.000 2.913 33 V HA -0.224 3.896 4.120 0.000 0.000 0.260 33 V C 2.488 178.581 176.094 -0.001 0.000 1.098 33 V CA 2.070 64.369 62.300 -0.001 0.000 1.121 33 V CB -0.631 31.192 31.823 -0.001 0.000 0.714 33 V HN 0.790 nan 8.190 nan 0.000 0.487 34 Q N -0.185 119.614 119.800 -0.001 0.000 2.297 34 Q HA 0.030 4.370 4.340 0.000 0.000 0.203 34 Q C 2.222 178.221 176.000 -0.001 0.000 0.931 34 Q CA 0.962 56.764 55.803 -0.002 0.000 0.885 34 Q CB -0.063 28.674 28.738 -0.002 0.000 0.991 34 Q HN 0.580 nan 8.270 nan 0.000 0.498 35 A N 0.671 123.490 122.820 -0.001 0.000 2.019 35 A HA -0.013 4.307 4.320 0.000 0.000 0.219 35 A C 1.870 179.454 177.584 -0.001 0.000 1.164 35 A CA 1.473 53.510 52.037 -0.001 0.000 0.644 35 A CB -0.440 18.560 19.000 -0.001 0.000 0.805 35 A HN 0.428 nan 8.150 nan 0.000 0.449 36 A N -1.502 121.317 122.820 -0.001 0.000 2.462 36 A HA 0.461 4.781 4.320 0.000 0.000 0.261 36 A C 1.620 179.203 177.584 -0.001 0.000 1.323 36 A CA 0.871 52.907 52.037 -0.001 0.000 0.913 36 A CB -1.171 17.829 19.000 -0.001 0.000 1.028 36 A HN 1.732 nan 8.150 nan 0.000 0.511 37 G N -0.550 108.250 108.800 -0.001 0.000 2.225 37 G HA2 -0.174 3.786 3.960 0.000 0.000 0.272 37 G HA3 -0.174 3.786 3.960 0.000 0.000 0.272 37 G C 0.848 175.748 174.900 -0.001 0.000 0.996 37 G CA 0.508 45.608 45.100 -0.001 0.000 0.710 37 G HN 1.572 nan 8.290 nan 0.000 0.522 38 G N -0.402 108.397 108.800 -0.001 0.000 2.202 38 G HA2 0.506 4.466 3.960 0.000 0.000 0.251 38 G HA3 0.506 4.466 3.960 0.000 0.000 0.251 38 G C 1.086 175.986 174.900 -0.001 0.000 1.219 38 G CA 0.531 45.630 45.100 -0.001 0.000 0.943 38 G HN 1.421 nan 8.290 nan 0.000 0.465 39 A N 4.656 127.476 122.820 -0.001 0.000 2.208 39 A HA 0.204 4.524 4.320 0.000 0.000 0.209 39 A C 0.251 177.834 177.584 -0.001 0.000 1.161 39 A CA 0.351 52.387 52.037 -0.001 0.000 0.782 39 A CB -0.218 18.782 19.000 -0.001 0.000 0.816 39 A HN 0.589 nan 8.150 nan 0.000 0.477 40 P HA -0.024 nan 4.420 nan 0.000 0.269 40 P C -0.043 177.256 177.300 -0.001 0.000 1.376 40 P CA 0.180 63.279 63.100 -0.001 0.000 0.775 40 P CB -0.363 31.337 31.700 -0.000 0.000 1.345 41 E N 0.994 121.193 120.200 -0.001 0.000 2.569 41 E HA 0.128 4.478 4.350 0.000 0.000 0.258 41 E C 0.501 177.100 176.600 -0.002 0.000 1.390 41 E CA 0.060 56.459 56.400 -0.002 0.000 1.049 41 E CB 0.151 29.850 29.700 -0.002 0.000 1.009 41 E HN 0.095 nan 8.360 nan 0.000 0.580 42 N N 0.198 118.897 118.700 -0.002 0.000 2.728 42 N HA 0.075 4.815 4.740 0.000 0.000 0.221 42 N C -2.393 173.115 175.510 -0.003 0.000 1.412 42 N CA -0.346 52.702 53.050 -0.002 0.000 1.003 42 N CB 0.925 39.410 38.487 -0.002 0.000 1.525 42 N HN 0.193 nan 8.380 nan 0.000 0.552 43 P HA -0.253 nan 4.420 nan 0.000 0.233 43 P C 1.511 178.807 177.300 -0.006 0.000 1.141 43 P CA 2.064 65.162 63.100 -0.004 0.000 0.951 43 P CB 0.031 31.729 31.700 -0.004 0.000 0.778 44 G N -1.540 107.257 108.800 -0.006 0.000 2.516 44 G HA2 -0.288 3.672 3.960 0.000 0.000 0.221 44 G HA3 -0.288 3.672 3.960 0.000 0.000 0.221 44 G C 1.649 176.543 174.900 -0.010 0.000 1.107 44 G CA 0.845 45.940 45.100 -0.008 0.000 0.747 44 G HN 0.307 nan 8.290 nan 0.000 0.567 45 R N -0.534 119.961 120.500 -0.009 0.000 2.175 45 R HA 0.309 4.649 4.340 0.000 0.000 0.202 45 R C 2.258 178.552 176.300 -0.010 0.000 1.018 45 R CA 0.007 56.101 56.100 -0.010 0.000 1.029 45 R CB -0.150 30.145 30.300 -0.008 0.000 0.959 45 R HN 0.376 nan 8.270 nan 0.000 0.480 46 I N 1.220 121.785 120.570 -0.008 0.000 2.700 46 I HA -0.236 3.934 4.170 0.000 0.000 0.261 46 I C 1.972 178.084 176.117 -0.009 0.000 1.219 46 I CA 1.291 62.587 61.300 -0.008 0.000 1.463 46 I CB 0.045 38.041 38.000 -0.006 0.000 1.092 46 I HN 0.127 nan 8.210 nan 0.000 0.452 47 K N 0.387 120.781 120.400 -0.010 0.000 2.137 47 K HA -0.124 4.196 4.320 0.000 0.000 0.202 47 K C 1.879 178.470 176.600 -0.016 0.000 1.052 47 K CA 0.826 57.106 56.287 -0.012 0.000 0.961 47 K CB 0.107 32.600 32.500 -0.011 0.000 0.741 47 K HN 0.234 nan 8.250 nan 0.000 0.452 48 E N 1.202 121.392 120.200 -0.018 0.000 2.047 48 E HA -0.153 4.197 4.350 0.000 0.000 0.191 48 E C 2.101 178.688 176.600 -0.023 0.000 0.987 48 E CA 0.775 57.160 56.400 -0.025 0.000 0.799 48 E CB -0.256 29.427 29.700 -0.028 0.000 0.752 48 E HN 0.314 nan 8.360 nan 0.000 0.449 49 L N 0.615 121.828 121.223 -0.017 0.000 2.197 49 L HA -0.234 4.106 4.340 0.000 0.000 0.215 49 L C 2.580 179.442 176.870 -0.013 0.000 1.095 49 L CA 1.328 56.160 54.840 -0.014 0.000 0.764 49 L CB -0.164 41.889 42.059 -0.010 0.000 0.897 49 L HN 0.066 nan 8.230 nan 0.000 0.436 50 R N -0.710 119.782 120.500 -0.013 0.000 2.066 50 R HA -0.053 4.287 4.340 0.000 0.000 0.224 50 R C 2.264 178.555 176.300 -0.014 0.000 1.122 50 R CA 0.689 56.782 56.100 -0.012 0.000 0.974 50 R CB -0.117 30.177 30.300 -0.010 0.000 0.871 50 R HN 0.259 nan 8.270 nan 0.000 0.435 51 K N 0.666 121.055 120.400 -0.018 0.000 2.097 51 K HA -0.054 4.266 4.320 0.000 0.000 0.206 51 K C 2.124 178.710 176.600 -0.023 0.000 1.049 51 K CA 1.239 57.514 56.287 -0.021 0.000 0.933 51 K CB -0.068 32.416 32.500 -0.026 0.000 0.717 51 K HN 0.119 nan 8.250 nan 0.000 0.442 52 A N 1.876 124.681 122.820 -0.026 0.000 1.845 52 A HA -0.154 4.166 4.320 0.000 0.000 0.215 52 A C 2.106 179.681 177.584 -0.016 0.000 1.195 52 A CA 1.238 53.260 52.037 -0.025 0.000 0.616 52 A CB -0.660 18.324 19.000 -0.026 0.000 0.832 52 A HN 0.156 nan 8.150 nan 0.000 0.443 53 I N -0.097 120.465 120.570 -0.012 0.000 2.185 53 I HA -0.375 3.795 4.170 0.000 0.000 0.246 53 I C 2.973 179.085 176.117 -0.007 0.000 1.088 53 I CA 1.224 62.519 61.300 -0.008 0.000 1.347 53 I CB -0.511 37.484 38.000 -0.007 0.000 1.041 53 I HN 0.420 nan 8.210 nan 0.000 0.415 54 A N 1.001 123.815 122.820 -0.009 0.000 1.851 54 A HA -0.243 4.077 4.320 0.000 0.000 0.216 54 A C 2.386 179.966 177.584 -0.007 0.000 1.195 54 A CA 1.777 53.809 52.037 -0.008 0.000 0.622 54 A CB -0.688 18.307 19.000 -0.009 0.000 0.831 54 A HN 0.308 nan 8.150 nan 0.000 0.444 55 R N -0.490 120.004 120.500 -0.009 0.000 2.112 55 R HA -0.170 4.170 4.340 0.000 0.000 0.242 55 R C 2.082 178.380 176.300 -0.003 0.000 1.137 55 R CA 1.964 58.059 56.100 -0.007 0.000 0.944 55 R CB -0.677 29.615 30.300 -0.012 0.000 0.857 55 R HN 0.617 nan 8.270 nan 0.000 0.435 56 I N 0.886 121.454 120.570 -0.003 0.000 2.163 56 I HA -0.335 3.835 4.170 0.000 0.000 0.243 56 I C 2.321 178.438 176.117 0.000 0.000 1.085 56 I CA 1.557 62.857 61.300 -0.000 0.000 1.347 56 I CB -0.350 37.650 38.000 -0.000 0.000 1.044 56 I HN 0.196 nan 8.210 nan 0.000 0.408 57 K N 0.288 120.687 120.400 -0.001 0.000 2.032 57 K HA -0.157 4.163 4.320 0.000 0.000 0.209 57 K C 2.135 178.735 176.600 -0.000 0.000 1.048 57 K CA 2.071 58.357 56.287 -0.001 0.000 0.927 57 K CB -0.388 32.111 32.500 -0.002 0.000 0.712 57 K HN 0.323 nan 8.250 nan 0.000 0.441 58 T N 2.053 116.606 114.554 -0.001 0.000 2.665 58 T HA -0.151 4.199 4.350 0.000 0.000 0.268 58 T C 1.849 176.550 174.700 0.001 0.000 1.035 58 T CA 1.262 63.362 62.100 -0.000 0.000 1.151 58 T CB -0.150 68.718 68.868 -0.001 0.000 0.862 58 T HN 0.071 nan 8.240 nan 0.000 0.438 59 I N 1.740 122.312 120.570 0.002 0.000 2.226 59 I HA -0.160 4.010 4.170 0.000 0.000 0.245 59 I C 2.594 178.714 176.117 0.003 0.000 1.100 59 I CA 1.385 62.688 61.300 0.004 0.000 1.374 59 I CB -1.462 36.541 38.000 0.006 0.000 1.057 59 I HN 0.426 nan 8.210 nan 0.000 0.413 60 Q N 0.676 120.477 119.800 0.003 0.000 2.077 60 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 60 Q C 2.330 178.331 176.000 0.002 0.000 0.989 60 Q CA 1.849 57.653 55.803 0.002 0.000 0.853 60 Q CB -0.629 28.110 28.738 0.002 0.000 0.907 60 Q HN 0.626 nan 8.270 nan 0.000 0.418 61 G N 1.475 110.276 108.800 0.002 0.000 2.511 61 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 61 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 61 G C 1.119 176.020 174.900 0.002 0.000 1.218 61 G CA 1.046 46.147 45.100 0.001 0.000 0.788 61 G HN 0.372 nan 8.290 nan 0.000 0.560 62 E N 0.469 120.670 120.200 0.002 0.000 2.086 62 E HA -0.164 4.186 4.350 0.000 0.000 0.200 62 E C 2.336 178.937 176.600 0.003 0.000 1.012 62 E CA 1.240 57.642 56.400 0.003 0.000 0.812 62 E CB -0.091 29.611 29.700 0.003 0.000 0.743 62 E HN 0.372 nan 8.360 nan 0.000 0.453 63 E N -0.794 119.408 120.200 0.003 0.000 2.418 63 E HA -0.041 4.309 4.350 0.000 0.000 0.197 63 E C 1.444 178.045 176.600 0.003 0.000 1.026 63 E CA 0.813 57.215 56.400 0.003 0.000 0.862 63 E CB 0.446 30.148 29.700 0.004 0.000 0.799 63 E HN 0.470 nan 8.360 nan 0.000 0.518 64 G N 1.107 109.908 108.800 0.002 0.000 2.195 64 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 64 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 64 G C 0.030 174.931 174.900 0.002 0.000 0.984 64 G CA 0.296 45.397 45.100 0.002 0.000 0.633 64 G HN 0.402 nan 8.290 nan 0.000 0.525 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