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 3cc2_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 0.000 174.495 174.700 -0.341 0.000 1.109 1 T CA 0.000 61.967 62.100 -0.222 0.000 1.349 1 T CB 0.000 68.814 68.868 -0.090 0.000 0.612 2 V N 2.080 121.898 119.914 -0.159 0.000 2.392 2 V HA 0.148 4.268 4.120 0.000 0.000 0.249 2 V C 1.428 177.464 176.094 -0.097 0.000 1.059 2 V CA 1.743 63.999 62.300 -0.073 0.000 1.051 2 V CB -0.579 31.230 31.823 -0.023 0.000 0.658 2 V HN 0.543 nan 8.190 nan 0.000 0.455 3 L N 0.595 121.722 121.223 -0.161 0.000 2.264 3 L HA 0.467 4.807 4.340 0.000 0.000 0.287 3 L C -0.231 176.530 176.870 -0.182 0.000 1.039 3 L CA -0.285 54.499 54.840 -0.093 0.000 0.829 3 L CB 0.179 42.210 42.059 -0.046 0.000 1.211 3 L HN 0.284 nan 8.230 nan 0.000 0.427 4 H N 2.206 121.276 119.070 -0.000 0.000 2.495 4 H HA 0.306 4.862 4.556 -0.000 0.000 0.350 4 H C 1.224 176.552 175.328 -0.000 0.000 1.202 4 H CA -0.399 55.649 56.048 -0.000 0.000 1.322 4 H CB 1.131 30.893 29.762 -0.000 0.000 1.544 4 H HN 0.385 nan 8.280 nan 0.000 0.565 5 V N 0.777 120.767 119.914 0.126 0.000 2.343 5 V HA -0.271 3.849 4.120 0.000 0.000 0.247 5 V C 2.148 178.278 176.094 0.059 0.000 1.051 5 V CA 1.796 64.136 62.300 0.066 0.000 1.036 5 V CB -0.523 31.330 31.823 0.050 0.000 0.654 5 V HN 0.731 nan 8.190 nan 0.000 0.451 6 Q N -0.113 119.728 119.800 0.068 0.000 2.030 6 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 6 Q C 2.345 178.366 176.000 0.036 0.000 0.986 6 Q CA 2.122 57.947 55.803 0.037 0.000 0.843 6 Q CB -0.233 28.515 28.738 0.017 0.000 0.904 6 Q HN 0.732 nan 8.270 nan 0.000 0.420 7 E N 0.274 120.506 120.200 0.054 0.000 2.160 7 E HA -0.197 4.153 4.350 0.000 0.000 0.195 7 E C 1.936 178.556 176.600 0.034 0.000 0.991 7 E CA 1.002 57.429 56.400 0.045 0.000 0.810 7 E CB -0.172 29.571 29.700 0.070 0.000 0.742 7 E HN 0.430 nan 8.360 nan 0.000 0.466 8 I N 0.632 121.223 120.570 0.035 0.000 2.286 8 I HA -0.188 3.982 4.170 0.000 0.000 0.245 8 I C 2.427 178.554 176.117 0.017 0.000 1.104 8 I CA 0.879 62.192 61.300 0.022 0.000 1.397 8 I CB -0.205 37.806 38.000 0.019 0.000 1.072 8 I HN 0.001 nan 8.210 nan 0.000 0.417 9 R N 0.595 121.106 120.500 0.018 0.000 2.148 9 R HA -0.103 4.237 4.340 0.000 0.000 0.223 9 R C 1.443 177.750 176.300 0.011 0.000 1.088 9 R CA 0.967 57.075 56.100 0.013 0.000 0.985 9 R CB -0.206 30.102 30.300 0.013 0.000 0.880 9 R HN 0.335 nan 8.270 nan 0.000 0.451 10 D N 0.384 120.792 120.400 0.012 0.000 2.277 10 D HA -0.012 4.628 4.640 0.000 0.000 0.208 10 D C 0.801 177.106 176.300 0.009 0.000 0.962 10 D CA 0.755 54.761 54.000 0.009 0.000 0.865 10 D CB 0.142 40.948 40.800 0.009 0.000 0.939 10 D HN 0.142 nan 8.370 nan 0.000 0.510 11 M N 0.058 119.664 119.600 0.010 0.000 2.232 11 M HA 0.035 4.515 4.480 0.000 0.000 0.321 11 M C 0.911 177.215 176.300 0.006 0.000 1.101 11 M CA 0.414 55.719 55.300 0.009 0.000 1.181 11 M CB 0.870 33.476 32.600 0.009 0.000 1.432 11 M HN -0.236 nan 8.290 nan 0.000 0.457 12 T N 0.891 115.448 114.554 0.005 0.000 2.899 12 T HA 0.221 4.571 4.350 0.000 0.000 0.284 12 T C -1.800 172.903 174.700 0.004 0.000 1.004 12 T CA -1.881 60.222 62.100 0.004 0.000 1.043 12 T CB 1.015 69.885 68.868 0.003 0.000 1.013 12 T HN 0.381 nan 8.240 nan 0.000 0.518 13 P HA -0.108 nan 4.420 nan 0.000 0.217 13 P C 0.989 178.291 177.300 0.003 0.000 1.151 13 P CA 1.340 64.442 63.100 0.003 0.000 0.849 13 P CB 0.045 31.746 31.700 0.002 0.000 0.787 14 A N -0.650 122.172 122.820 0.003 0.000 2.014 14 A HA -0.161 4.159 4.320 0.000 0.000 0.218 14 A C 2.074 179.660 177.584 0.003 0.000 1.163 14 A CA 1.278 53.316 52.037 0.002 0.000 0.652 14 A CB -0.907 18.095 19.000 0.002 0.000 0.808 14 A HN 0.179 nan 8.150 nan 0.000 0.449 15 E N -0.369 119.833 120.200 0.003 0.000 2.152 15 E HA -0.115 4.235 4.350 0.000 0.000 0.192 15 E C 2.236 178.839 176.600 0.004 0.000 0.983 15 E CA 0.651 57.054 56.400 0.004 0.000 0.818 15 E CB -0.085 29.618 29.700 0.005 0.000 0.758 15 E HN 0.522 nan 8.360 nan 0.000 0.467 16 R N 0.815 121.318 120.500 0.004 0.000 2.075 16 R HA -0.082 4.258 4.340 0.000 0.000 0.232 16 R C 2.139 178.441 176.300 0.002 0.000 1.126 16 R CA 0.921 57.024 56.100 0.004 0.000 0.963 16 R CB -0.106 30.197 30.300 0.004 0.000 0.858 16 R HN 0.211 nan 8.270 nan 0.000 0.435 17 E N 0.904 121.106 120.200 0.002 0.000 2.051 17 E HA -0.161 4.189 4.350 0.000 0.000 0.192 17 E C 2.080 178.681 176.600 0.001 0.000 0.991 17 E CA 1.292 57.693 56.400 0.001 0.000 0.799 17 E CB -0.126 29.575 29.700 0.001 0.000 0.748 17 E HN 0.315 nan 8.360 nan 0.000 0.449 18 A N 1.499 124.320 122.820 0.002 0.000 1.933 18 A HA -0.214 4.106 4.320 0.000 0.000 0.218 18 A C 2.067 179.652 177.584 0.002 0.000 1.175 18 A CA 1.741 53.779 52.037 0.002 0.000 0.628 18 A CB -0.340 18.661 19.000 0.002 0.000 0.814 18 A HN 0.140 nan 8.150 nan 0.000 0.444 19 E N -0.436 119.765 120.200 0.002 0.000 2.152 19 E HA -0.108 4.242 4.350 0.000 0.000 0.192 19 E C 1.706 178.306 176.600 0.000 0.000 0.983 19 E CA 0.859 57.260 56.400 0.002 0.000 0.818 19 E CB -0.330 29.372 29.700 0.003 0.000 0.758 19 E HN 0.393 nan 8.360 nan 0.000 0.467 20 L N 0.922 122.145 121.223 -0.000 0.000 2.005 20 L HA -0.133 4.207 4.340 0.000 0.000 0.207 20 L C 1.598 178.467 176.870 -0.001 0.000 1.072 20 L CA 2.108 56.947 54.840 -0.001 0.000 0.744 20 L CB -0.674 41.384 42.059 -0.001 0.000 0.895 20 L HN 0.114 nan 8.230 nan 0.000 0.433 21 D N -0.404 119.996 120.400 -0.001 0.000 2.182 21 D HA -0.194 4.446 4.640 0.000 0.000 0.201 21 D C 1.679 177.978 176.300 -0.001 0.000 0.986 21 D CA 1.394 55.393 54.000 -0.001 0.000 0.847 21 D CB -0.050 40.750 40.800 -0.000 0.000 0.942 21 D HN 0.456 nan 8.370 nan 0.000 0.467 22 D N 0.461 120.861 120.400 -0.001 0.000 2.097 22 D HA -0.067 4.573 4.640 0.000 0.000 0.197 22 D C 2.453 178.751 176.300 -0.002 0.000 0.984 22 D CA 0.373 54.373 54.000 -0.001 0.000 0.826 22 D CB -0.204 40.596 40.800 0.000 0.000 0.973 22 D HN 0.237 nan 8.370 nan 0.000 0.460 23 L N 0.666 121.888 121.223 -0.003 0.000 2.056 23 L HA -0.140 4.200 4.340 0.000 0.000 0.207 23 L C 2.439 179.306 176.870 -0.004 0.000 1.078 23 L CA 1.046 55.883 54.840 -0.005 0.000 0.749 23 L CB -0.251 41.804 42.059 -0.006 0.000 0.901 23 L HN -0.043 nan 8.230 nan 0.000 0.433 24 K N -0.578 119.820 120.400 -0.004 0.000 2.097 24 K HA -0.142 4.178 4.320 0.000 0.000 0.206 24 K C 2.074 178.672 176.600 -0.003 0.000 1.049 24 K CA 1.767 58.052 56.287 -0.003 0.000 0.933 24 K CB -0.200 32.298 32.500 -0.003 0.000 0.717 24 K HN 0.291 nan 8.250 nan 0.000 0.442 25 T N 0.785 115.337 114.554 -0.002 0.000 2.812 25 T HA -0.142 4.208 4.350 0.000 0.000 0.264 25 T C 1.709 176.407 174.700 -0.002 0.000 1.042 25 T CA 1.108 63.207 62.100 -0.002 0.000 1.140 25 T CB -0.048 68.819 68.868 -0.001 0.000 0.870 25 T HN 0.346 nan 8.240 nan 0.000 0.445 26 E N 0.331 120.529 120.200 -0.003 0.000 2.110 26 E HA -0.130 4.220 4.350 0.000 0.000 0.193 26 E C 2.124 178.721 176.600 -0.004 0.000 0.988 26 E CA 0.742 57.140 56.400 -0.003 0.000 0.804 26 E CB -0.121 29.577 29.700 -0.004 0.000 0.745 26 E HN 0.239 nan 8.360 nan 0.000 0.458 27 L N 0.746 121.966 121.223 -0.004 0.000 1.994 27 L HA -0.153 4.187 4.340 0.000 0.000 0.208 27 L C 2.317 179.185 176.870 -0.004 0.000 1.071 27 L CA 1.401 56.238 54.840 -0.005 0.000 0.745 27 L CB -0.679 41.377 42.059 -0.005 0.000 0.892 27 L HN 0.245 nan 8.230 nan 0.000 0.431 28 L N -0.018 121.203 121.223 -0.003 0.000 2.079 28 L HA -0.222 4.118 4.340 0.000 0.000 0.210 28 L C 2.180 179.048 176.870 -0.002 0.000 1.081 28 L CA 1.747 56.586 54.840 -0.003 0.000 0.752 28 L CB -0.904 41.153 42.059 -0.002 0.000 0.896 28 L HN 0.393 nan 8.230 nan 0.000 0.433 29 N N -0.339 118.359 118.700 -0.002 0.000 2.331 29 N HA -0.055 4.685 4.740 0.000 0.000 0.180 29 N C 1.760 177.269 175.510 -0.002 0.000 1.019 29 N CA 1.239 54.288 53.050 -0.002 0.000 0.881 29 N CB -0.253 38.233 38.487 -0.002 0.000 0.972 29 N HN 0.509 nan 8.380 nan 0.000 0.435 30 A N 1.262 124.081 122.820 -0.003 0.000 1.929 30 A HA -0.004 4.316 4.320 0.000 0.000 0.216 30 A C 2.200 179.783 177.584 -0.003 0.000 1.176 30 A CA 0.754 52.789 52.037 -0.003 0.000 0.628 30 A CB -0.234 18.763 19.000 -0.004 0.000 0.816 30 A HN 0.157 nan 8.150 nan 0.000 0.444 31 R N -0.473 120.025 120.500 -0.003 0.000 2.189 31 R HA 0.013 4.353 4.340 0.000 0.000 0.223 31 R C 2.283 178.582 176.300 -0.002 0.000 1.092 31 R CA 0.924 57.022 56.100 -0.003 0.000 0.989 31 R CB -0.284 30.014 30.300 -0.003 0.000 0.876 31 R HN 0.517 nan 8.270 nan 0.000 0.457 32 A N 0.454 123.273 122.820 -0.002 0.000 1.898 32 A HA -0.046 4.274 4.320 0.000 0.000 0.214 32 A C 2.239 179.822 177.584 -0.002 0.000 1.183 32 A CA 0.824 52.860 52.037 -0.002 0.000 0.622 32 A CB -0.275 18.724 19.000 -0.002 0.000 0.824 32 A HN 0.084 nan 8.150 nan 0.000 0.444 33 V N 0.200 120.112 119.914 -0.002 0.000 2.427 33 V HA -0.290 3.830 4.120 0.000 0.000 0.248 33 V C 2.690 178.783 176.094 -0.002 0.000 1.051 33 V CA 2.259 64.558 62.300 -0.002 0.000 1.048 33 V CB -0.714 31.108 31.823 -0.002 0.000 0.666 33 V HN 0.771 nan 8.190 nan 0.000 0.456 34 Q N -0.033 119.766 119.800 -0.002 0.000 2.079 34 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 34 Q C 2.254 178.253 176.000 -0.002 0.000 0.974 34 Q CA 1.786 57.588 55.803 -0.002 0.000 0.840 34 Q CB -0.268 28.468 28.738 -0.002 0.000 0.898 34 Q HN 0.618 nan 8.270 nan 0.000 0.430 35 A N 0.583 123.402 122.820 -0.002 0.000 1.972 35 A HA -0.040 4.280 4.320 0.000 0.000 0.219 35 A C 2.056 179.640 177.584 -0.001 0.000 1.169 35 A CA 1.446 53.482 52.037 -0.001 0.000 0.635 35 A CB -0.659 18.340 19.000 -0.001 0.000 0.810 35 A HN 0.499 nan 8.150 nan 0.000 0.446 36 A N -1.486 121.333 122.820 -0.001 0.000 2.276 36 A HA 0.411 4.731 4.320 0.000 0.000 0.212 36 A C 1.791 179.375 177.584 -0.001 0.000 1.230 36 A CA 1.099 53.135 52.037 -0.001 0.000 0.844 36 A CB -1.226 17.773 19.000 -0.001 0.000 0.860 36 A HN 1.830 nan 8.150 nan 0.000 0.486 37 G N -1.263 107.536 108.800 -0.001 0.000 2.175 37 G HA2 -0.147 3.813 3.960 0.000 0.000 0.265 37 G HA3 -0.147 3.813 3.960 0.000 0.000 0.265 37 G C 0.782 175.681 174.900 -0.001 0.000 0.979 37 G CA 0.431 45.530 45.100 -0.001 0.000 0.663 37 G HN 1.528 nan 8.290 nan 0.000 0.533 38 G N -0.368 108.431 108.800 -0.001 0.000 2.313 38 G HA2 0.567 4.527 3.960 0.000 0.000 0.250 38 G HA3 0.567 4.527 3.960 0.000 0.000 0.250 38 G C 0.988 175.887 174.900 -0.001 0.000 1.281 38 G CA 0.552 45.652 45.100 -0.001 0.000 0.917 38 G HN 1.397 nan 8.290 nan 0.000 0.501 39 A N 4.375 127.194 122.820 -0.001 0.000 2.275 39 A HA 0.275 4.595 4.320 0.000 0.000 0.212 39 A C 0.079 177.663 177.584 -0.001 0.000 1.201 39 A CA 0.124 52.160 52.037 -0.001 0.000 0.843 39 A CB -0.052 18.947 19.000 -0.001 0.000 0.873 39 A HN 0.571 nan 8.150 nan 0.000 0.492 40 P HA -0.019 nan 4.420 nan 0.000 0.259 40 P C -0.135 177.164 177.300 -0.001 0.000 1.307 40 P CA 0.205 63.304 63.100 -0.001 0.000 0.768 40 P CB -0.370 31.329 31.700 -0.001 0.000 1.199 41 E N 1.005 121.204 120.200 -0.002 0.000 2.416 41 E HA 0.170 4.520 4.350 0.000 0.000 0.254 41 E C 0.357 176.956 176.600 -0.002 0.000 1.241 41 E CA -0.045 56.353 56.400 -0.002 0.000 0.969 41 E CB 0.175 29.873 29.700 -0.002 0.000 0.999 41 E HN 0.072 nan 8.360 nan 0.000 0.481 42 N N 0.738 119.436 118.700 -0.003 0.000 2.785 42 N HA 0.107 4.847 4.740 0.000 0.000 0.224 42 N C -2.398 173.109 175.510 -0.005 0.000 1.448 42 N CA -0.672 52.376 53.050 -0.003 0.000 0.748 42 N CB 1.290 39.775 38.487 -0.003 0.000 1.385 42 N HN 0.193 nan 8.380 nan 0.000 0.538 43 P HA -0.220 nan 4.420 nan 0.000 0.223 43 P C 1.461 178.757 177.300 -0.007 0.000 1.153 43 P CA 1.507 64.604 63.100 -0.005 0.000 0.853 43 P CB 0.286 31.983 31.700 -0.004 0.000 0.777 44 G N -1.033 107.763 108.800 -0.007 0.000 2.408 44 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 44 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 44 G C 1.667 176.560 174.900 -0.012 0.000 1.150 44 G CA 0.445 45.539 45.100 -0.009 0.000 0.776 44 G HN 0.242 nan 8.290 nan 0.000 0.542 45 R N -0.369 120.125 120.500 -0.011 0.000 2.066 45 R HA 0.093 4.433 4.340 0.000 0.000 0.232 45 R C 2.521 178.814 176.300 -0.012 0.000 1.131 45 R CA 1.097 57.190 56.100 -0.012 0.000 0.955 45 R CB -0.473 29.821 30.300 -0.010 0.000 0.851 45 R HN 0.422 nan 8.270 nan 0.000 0.432 46 I N 1.329 121.894 120.570 -0.009 0.000 2.423 46 I HA -0.326 3.844 4.170 0.000 0.000 0.254 46 I C 2.330 178.442 176.117 -0.010 0.000 1.151 46 I CA 1.494 62.789 61.300 -0.009 0.000 1.421 46 I CB -0.008 37.988 38.000 -0.007 0.000 1.079 46 I HN 0.115 nan 8.210 nan 0.000 0.431 47 K N 0.233 120.627 120.400 -0.011 0.000 2.137 47 K HA -0.130 4.190 4.320 0.000 0.000 0.202 47 K C 1.890 178.481 176.600 -0.016 0.000 1.052 47 K CA 0.863 57.142 56.287 -0.012 0.000 0.961 47 K CB 0.052 32.545 32.500 -0.011 0.000 0.741 47 K HN 0.224 nan 8.250 nan 0.000 0.452 48 E N 1.130 121.318 120.200 -0.019 0.000 2.150 48 E HA -0.129 4.221 4.350 0.000 0.000 0.193 48 E C 2.060 178.645 176.600 -0.025 0.000 0.985 48 E CA 0.680 57.064 56.400 -0.026 0.000 0.814 48 E CB -0.061 29.620 29.700 -0.032 0.000 0.752 48 E HN 0.358 nan 8.360 nan 0.000 0.466 49 L N 0.358 121.570 121.223 -0.019 0.000 2.083 49 L HA -0.164 4.176 4.340 0.000 0.000 0.209 49 L C 2.609 179.470 176.870 -0.015 0.000 1.083 49 L CA 1.151 55.982 54.840 -0.016 0.000 0.752 49 L CB -0.232 41.820 42.059 -0.012 0.000 0.899 49 L HN 0.045 nan 8.230 nan 0.000 0.433 50 R N -0.079 120.413 120.500 -0.013 0.000 2.075 50 R HA -0.142 4.198 4.340 0.000 0.000 0.232 50 R C 2.306 178.598 176.300 -0.013 0.000 1.126 50 R CA 1.177 57.270 56.100 -0.011 0.000 0.963 50 R CB -0.189 30.105 30.300 -0.010 0.000 0.858 50 R HN 0.325 nan 8.270 nan 0.000 0.435 51 K N 0.352 120.742 120.400 -0.017 0.000 2.057 51 K HA -0.036 4.284 4.320 0.000 0.000 0.206 51 K C 2.182 178.769 176.600 -0.021 0.000 1.050 51 K CA 1.191 57.467 56.287 -0.019 0.000 0.935 51 K CB -0.095 32.391 32.500 -0.024 0.000 0.715 51 K HN 0.128 nan 8.250 nan 0.000 0.439 52 A N 1.587 124.392 122.820 -0.025 0.000 1.902 52 A HA -0.148 4.172 4.320 0.000 0.000 0.217 52 A C 2.093 179.667 177.584 -0.016 0.000 1.181 52 A CA 1.269 53.291 52.037 -0.025 0.000 0.623 52 A CB -0.563 18.420 19.000 -0.028 0.000 0.818 52 A HN 0.170 nan 8.150 nan 0.000 0.443 53 I N -0.391 120.172 120.570 -0.013 0.000 2.252 53 I HA -0.265 3.905 4.170 0.000 0.000 0.245 53 I C 2.962 179.074 176.117 -0.007 0.000 1.102 53 I CA 0.980 62.275 61.300 -0.009 0.000 1.385 53 I CB -0.340 37.656 38.000 -0.008 0.000 1.064 53 I HN 0.371 nan 8.210 nan 0.000 0.414 54 A N 0.921 123.736 122.820 -0.008 0.000 1.902 54 A HA -0.198 4.122 4.320 0.000 0.000 0.217 54 A C 2.397 179.977 177.584 -0.006 0.000 1.181 54 A CA 1.407 53.440 52.037 -0.007 0.000 0.623 54 A CB -0.536 18.459 19.000 -0.007 0.000 0.818 54 A HN 0.300 nan 8.150 nan 0.000 0.443 55 R N -0.500 119.995 120.500 -0.008 0.000 2.073 55 R HA -0.076 4.264 4.340 0.000 0.000 0.234 55 R C 2.040 178.339 176.300 -0.002 0.000 1.134 55 R CA 1.690 57.787 56.100 -0.006 0.000 0.952 55 R CB -0.541 29.753 30.300 -0.010 0.000 0.850 55 R HN 0.578 nan 8.270 nan 0.000 0.433 56 I N 1.019 121.587 120.570 -0.003 0.000 2.179 56 I HA -0.297 3.873 4.170 0.000 0.000 0.242 56 I C 2.151 178.268 176.117 0.000 0.000 1.088 56 I CA 1.492 62.792 61.300 -0.000 0.000 1.357 56 I CB -0.276 37.723 38.000 -0.001 0.000 1.051 56 I HN 0.155 nan 8.210 nan 0.000 0.409 57 K N 0.161 120.560 120.400 -0.001 0.000 2.147 57 K HA -0.116 4.204 4.320 0.000 0.000 0.205 57 K C 2.081 178.681 176.600 -0.000 0.000 1.049 57 K CA 1.690 57.976 56.287 -0.001 0.000 0.936 57 K CB -0.230 32.269 32.500 -0.002 0.000 0.722 57 K HN 0.324 nan 8.250 nan 0.000 0.446 58 T N 1.669 116.223 114.554 -0.000 0.000 2.777 58 T HA -0.054 4.296 4.350 0.000 0.000 0.266 58 T C 1.794 176.496 174.700 0.002 0.000 1.040 58 T CA 0.838 62.938 62.100 0.001 0.000 1.141 58 T CB -0.010 68.858 68.868 0.001 0.000 0.868 58 T HN 0.051 nan 8.240 nan 0.000 0.444 59 I N 1.571 122.143 120.570 0.003 0.000 2.315 59 I HA -0.092 4.078 4.170 0.000 0.000 0.248 59 I C 2.498 178.617 176.117 0.004 0.000 1.117 59 I CA 1.245 62.548 61.300 0.004 0.000 1.404 59 I CB -1.336 36.667 38.000 0.006 0.000 1.071 59 I HN 0.353 nan 8.210 nan 0.000 0.419 60 Q N 0.552 120.354 119.800 0.003 0.000 2.181 60 Q HA -0.154 4.186 4.340 0.000 0.000 0.205 60 Q C 2.293 178.294 176.000 0.002 0.000 0.980 60 Q CA 1.648 57.452 55.803 0.002 0.000 0.862 60 Q CB -0.329 28.410 28.738 0.002 0.000 0.905 60 Q HN 0.634 nan 8.270 nan 0.000 0.429 61 G N 0.494 109.295 108.800 0.002 0.000 2.396 61 G HA2 -0.212 3.748 3.960 0.000 0.000 0.214 61 G HA3 -0.212 3.748 3.960 0.000 0.000 0.214 61 G C 1.051 175.952 174.900 0.002 0.000 1.166 61 G CA 0.338 45.439 45.100 0.002 0.000 0.793 61 G HN 0.277 nan 8.290 nan 0.000 0.533 62 E N 0.495 120.696 120.200 0.002 0.000 2.058 62 E HA -0.122 4.228 4.350 0.000 0.000 0.194 62 E C 2.234 178.835 176.600 0.003 0.000 0.997 62 E CA 1.137 57.538 56.400 0.003 0.000 0.801 62 E CB 0.025 29.727 29.700 0.004 0.000 0.746 62 E HN 0.378 nan 8.360 nan 0.000 0.450 63 E N -0.622 119.580 120.200 0.003 0.000 2.481 63 E HA 0.030 4.380 4.350 0.000 0.000 0.195 63 E C 0.817 177.418 176.600 0.002 0.000 1.047 63 E CA 0.645 57.047 56.400 0.003 0.000 0.867 63 E CB 0.612 30.314 29.700 0.003 0.000 0.858 63 E HN 0.336 nan 8.360 nan 0.000 0.513 64 G N 3.412 112.213 108.800 0.002 0.000 2.341 64 G HA2 -0.219 3.741 3.960 0.000 0.000 0.278 64 G HA3 -0.219 3.741 3.960 0.000 0.000 0.278 64 G C -0.546 174.355 174.900 0.002 0.000 1.111 64 G CA 0.117 45.218 45.100 0.002 0.000 0.982 64 G HN 0.243 nan 8.290 nan 0.000 0.502 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 0.001 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000