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 1o84_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKEFGIPAA VAGTVLNVVE AGGWVTTIVS ILTAVGSGGL SLLAAAGRES DATA SEQUENCE IKAYLKKEIK KKGKRAVIAW 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 0.000 176.293 176.300 -0.012 0.000 0.000 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.000 1 M CB 0.000 32.660 32.600 0.100 0.000 0.000 2 A N 0.676 123.502 122.820 0.009 0.000 1.855 2 A HA -0.027 4.293 4.320 -0.001 0.000 0.213 2 A C 1.838 179.388 177.584 -0.057 0.000 1.195 2 A CA 1.773 53.807 52.037 -0.006 0.000 0.610 2 A CB -0.409 18.602 19.000 0.018 0.000 0.837 2 A HN 0.370 nan 8.150 nan 0.000 0.444 3 K N -0.546 119.816 120.400 -0.062 0.000 1.991 3 K HA -0.178 4.141 4.320 -0.001 0.000 0.212 3 K C 1.905 178.378 176.600 -0.211 0.000 1.049 3 K CA 1.695 57.929 56.287 -0.088 0.000 0.932 3 K CB -0.138 32.347 32.500 -0.025 0.000 0.717 3 K HN 0.371 nan 8.250 nan 0.000 0.441 4 E N -0.846 119.101 120.200 -0.421 0.000 2.152 4 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 4 E C 1.588 177.639 176.600 -0.914 0.000 0.983 4 E CA 1.119 57.041 56.400 -0.797 0.000 0.818 4 E CB 0.106 28.959 29.700 -1.412 0.000 0.758 4 E HN 0.363 nan 8.360 nan 0.000 0.467 5 F N -1.289 118.489 119.950 -0.286 0.000 2.831 5 F HA 0.291 4.818 4.527 -0.001 0.000 0.334 5 F C 1.254 176.969 175.800 -0.142 0.000 1.071 5 F CA 0.195 58.061 58.000 -0.223 0.000 1.172 5 F CB 1.093 39.918 39.000 -0.291 0.000 1.054 5 F HN 0.025 nan 8.300 nan 0.000 0.572 6 G N 2.215 111.020 108.800 0.008 0.000 2.198 6 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.257 6 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.257 6 G C -0.101 174.811 174.900 0.020 0.000 1.042 6 G CA -0.179 44.924 45.100 0.005 0.000 0.791 6 G HN 0.304 nan 8.290 nan 0.000 0.502 7 I N 1.558 122.146 120.570 0.030 0.000 2.352 7 I HA 0.282 4.451 4.170 -0.001 0.000 0.290 7 I C -1.577 174.551 176.117 0.018 0.000 1.036 7 I CA -2.259 59.053 61.300 0.019 0.000 1.336 7 I CB 1.135 39.142 38.000 0.012 0.000 1.407 7 I HN -0.093 nan 8.210 nan 0.000 0.497 8 P HA 0.004 nan 4.420 nan 0.000 0.267 8 P C 0.377 177.688 177.300 0.019 0.000 1.200 8 P CA -0.057 63.051 63.100 0.013 0.000 0.772 8 P CB 0.862 32.567 31.700 0.009 0.000 0.855 9 A N 3.382 126.214 122.820 0.021 0.000 1.933 9 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 9 A C 2.106 179.704 177.584 0.023 0.000 1.175 9 A CA 2.003 54.056 52.037 0.026 0.000 0.628 9 A CB -1.532 17.483 19.000 0.026 0.000 0.814 9 A HN 0.559 nan 8.150 nan 0.000 0.444 10 A N -0.793 122.037 122.820 0.016 0.000 2.019 10 A HA 0.045 4.365 4.320 -0.001 0.000 0.219 10 A C 2.112 179.703 177.584 0.013 0.000 1.164 10 A CA 1.735 53.779 52.037 0.013 0.000 0.644 10 A CB -0.573 18.433 19.000 0.009 0.000 0.805 10 A HN 0.382 nan 8.150 nan 0.000 0.449 11 V N -0.912 119.010 119.914 0.013 0.000 2.788 11 V HA -0.045 4.074 4.120 -0.001 0.000 0.251 11 V C 2.842 178.946 176.094 0.017 0.000 1.068 11 V CA 1.424 63.731 62.300 0.011 0.000 1.090 11 V CB -0.484 31.343 31.823 0.007 0.000 0.710 11 V HN 0.585 nan 8.190 nan 0.000 0.467 12 A N 0.476 123.311 122.820 0.025 0.000 1.898 12 A HA 0.076 4.395 4.320 -0.001 0.000 0.214 12 A C 2.359 179.969 177.584 0.043 0.000 1.183 12 A CA 1.527 53.587 52.037 0.039 0.000 0.622 12 A CB -0.984 18.047 19.000 0.052 0.000 0.824 12 A HN 0.471 nan 8.150 nan 0.000 0.444 13 G N -0.700 108.121 108.800 0.036 0.000 2.433 13 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.216 13 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.216 13 G C 1.587 176.501 174.900 0.023 0.000 1.186 13 G CA 1.695 46.813 45.100 0.031 0.000 0.779 13 G HN 0.391 nan 8.290 nan 0.000 0.543 14 T N 1.000 115.564 114.554 0.017 0.000 2.597 14 T HA -0.191 4.159 4.350 -0.001 0.000 0.267 14 T C 2.503 177.212 174.700 0.014 0.000 1.053 14 T CA 1.627 63.733 62.100 0.010 0.000 1.165 14 T CB -0.557 68.314 68.868 0.006 0.000 0.863 14 T HN 0.029 nan 8.240 nan 0.000 0.427 15 V N 1.430 121.356 119.914 0.021 0.000 2.278 15 V HA -0.190 3.929 4.120 -0.001 0.000 0.251 15 V C 2.504 178.620 176.094 0.037 0.000 1.062 15 V CA 1.708 64.025 62.300 0.029 0.000 1.038 15 V CB -0.673 31.170 31.823 0.034 0.000 0.646 15 V HN 0.449 nan 8.190 nan 0.000 0.447 16 L N -0.381 120.867 121.223 0.042 0.000 2.109 16 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 16 L C 2.477 179.363 176.870 0.026 0.000 1.086 16 L CA 1.261 56.127 54.840 0.043 0.000 0.760 16 L CB -0.763 41.327 42.059 0.052 0.000 0.910 16 L HN 0.377 nan 8.230 nan 0.000 0.437 17 N N 0.220 118.931 118.700 0.018 0.000 2.036 17 N HA -0.177 4.562 4.740 -0.001 0.000 0.195 17 N C 1.885 177.397 175.510 0.003 0.000 1.037 17 N CA 1.507 54.561 53.050 0.007 0.000 0.855 17 N CB -0.723 37.765 38.487 0.002 0.000 1.033 17 N HN 0.068 nan 8.380 nan 0.000 0.423 18 V N 0.774 120.689 119.914 0.002 0.000 2.324 18 V HA -0.210 3.909 4.120 -0.001 0.000 0.250 18 V C 2.441 178.543 176.094 0.014 0.000 1.060 18 V CA 1.309 63.608 62.300 -0.002 0.000 1.042 18 V CB -0.692 31.133 31.823 0.004 0.000 0.650 18 V HN 0.082 nan 8.190 nan 0.000 0.450 19 V N -0.197 119.733 119.914 0.027 0.000 2.237 19 V HA -0.286 3.834 4.120 -0.001 0.000 0.245 19 V C 2.428 178.536 176.094 0.024 0.000 1.046 19 V CA 2.268 64.589 62.300 0.035 0.000 1.007 19 V CB -0.669 31.179 31.823 0.042 0.000 0.638 19 V HN 0.573 nan 8.190 nan 0.000 0.445 20 E N -0.126 120.084 120.200 0.016 0.000 2.267 20 E HA -0.175 4.174 4.350 -0.001 0.000 0.197 20 E C 1.758 178.361 176.600 0.005 0.000 0.998 20 E CA 1.128 57.533 56.400 0.009 0.000 0.830 20 E CB -0.190 29.513 29.700 0.006 0.000 0.751 20 E HN 0.598 nan 8.360 nan 0.000 0.491 21 A N -0.113 122.708 122.820 0.001 0.000 2.423 21 A HA 0.373 4.693 4.320 -0.001 0.000 0.246 21 A C 1.299 178.881 177.584 -0.003 0.000 1.278 21 A CA 0.450 52.482 52.037 -0.008 0.000 0.903 21 A CB 0.058 19.044 19.000 -0.023 0.000 0.997 21 A HN 0.226 nan 8.150 nan 0.000 0.510 22 G N -0.433 108.377 108.800 0.015 0.000 2.273 22 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.280 22 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.280 22 G C 0.660 175.589 174.900 0.049 0.000 1.047 22 G CA 0.376 45.499 45.100 0.037 0.000 0.869 22 G HN 1.297 nan 8.290 nan 0.000 0.502 23 G N -1.494 107.324 108.800 0.029 0.000 2.634 23 G HA2 0.399 4.358 3.960 -0.001 0.000 0.255 23 G HA3 0.399 4.358 3.960 -0.001 0.000 0.255 23 G C 0.437 175.442 174.900 0.175 0.000 1.205 23 G CA -0.611 44.494 45.100 0.009 0.000 0.884 23 G HN 0.341 nan 8.290 nan 0.000 0.549 24 W N 0.598 121.903 121.300 0.007 0.000 2.264 24 W HA 0.155 4.815 4.660 0.000 0.000 0.331 24 W C 1.435 177.958 176.519 0.008 0.000 1.364 24 W CA -1.093 56.256 57.345 0.007 0.000 1.253 24 W CB -0.038 29.424 29.460 0.004 0.000 1.215 24 W HN 0.169 nan 8.180 nan 0.000 0.561 25 V N 3.019 123.063 119.914 0.217 0.000 2.380 25 V HA -0.352 3.768 4.120 -0.001 0.000 0.251 25 V C 2.386 178.548 176.094 0.113 0.000 1.063 25 V CA 2.954 65.327 62.300 0.121 0.000 1.055 25 V CB -1.088 30.773 31.823 0.063 0.000 0.657 25 V HN 0.799 nan 8.190 nan 0.000 0.455 26 T N -3.786 110.846 114.554 0.130 0.000 2.915 26 T HA -0.186 4.163 4.350 -0.001 0.000 0.269 26 T C 1.720 176.507 174.700 0.144 0.000 1.071 26 T CA 1.855 64.020 62.100 0.109 0.000 1.132 26 T CB -0.534 68.381 68.868 0.078 0.000 0.878 26 T HN 0.471 nan 8.240 nan 0.000 0.479 27 T N 2.386 117.065 114.554 0.208 0.000 2.701 27 T HA 0.118 4.467 4.350 -0.001 0.000 0.263 27 T C 1.906 176.654 174.700 0.081 0.000 1.040 27 T CA 1.405 63.588 62.100 0.138 0.000 1.147 27 T CB -0.447 68.488 68.868 0.112 0.000 0.865 27 T HN 0.419 nan 8.240 nan 0.000 0.426 28 I N 1.109 121.727 120.570 0.081 0.000 2.248 28 I HA -0.176 3.993 4.170 -0.001 0.000 0.248 28 I C 2.431 178.570 176.117 0.036 0.000 1.107 28 I CA 1.000 62.333 61.300 0.054 0.000 1.373 28 I CB -0.585 37.453 38.000 0.062 0.000 1.055 28 I HN 0.101 nan 8.210 nan 0.000 0.418 29 V N 0.860 120.798 119.914 0.040 0.000 2.358 29 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 29 V C 2.585 178.689 176.094 0.016 0.000 1.047 29 V CA 2.164 64.475 62.300 0.019 0.000 1.035 29 V CB -0.685 31.148 31.823 0.016 0.000 0.658 29 V HN 0.553 nan 8.190 nan 0.000 0.452 30 S N 0.333 116.051 115.700 0.030 0.000 2.368 30 S HA -0.105 4.365 4.470 -0.001 0.000 0.224 30 S C 1.954 176.563 174.600 0.014 0.000 1.029 30 S CA 1.381 59.595 58.200 0.023 0.000 0.988 30 S CB -0.586 62.634 63.200 0.033 0.000 0.838 30 S HN 0.519 nan 8.310 nan 0.000 0.462 31 I N 1.716 122.296 120.570 0.016 0.000 2.127 31 I HA -0.175 3.995 4.170 -0.001 0.000 0.241 31 I C 2.495 178.611 176.117 -0.002 0.000 1.075 31 I CA 1.370 62.674 61.300 0.008 0.000 1.334 31 I CB -0.479 37.528 38.000 0.010 0.000 1.040 31 I HN 0.238 nan 8.210 nan 0.000 0.405 32 L N -0.252 120.967 121.223 -0.008 0.000 2.093 32 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 32 L C 2.634 179.485 176.870 -0.031 0.000 1.085 32 L CA 1.380 56.203 54.840 -0.029 0.000 0.755 32 L CB -0.664 41.368 42.059 -0.045 0.000 0.904 32 L HN 0.259 nan 8.230 nan 0.000 0.435 33 T N -0.407 114.135 114.554 -0.021 0.000 2.788 33 T HA -0.128 4.222 4.350 -0.001 0.000 0.268 33 T C 1.874 176.567 174.700 -0.012 0.000 1.044 33 T CA 1.259 63.348 62.100 -0.018 0.000 1.139 33 T CB -0.022 68.840 68.868 -0.011 0.000 0.867 33 T HN 0.447 nan 8.240 nan 0.000 0.454 34 A N 0.631 123.447 122.820 -0.007 0.000 2.015 34 A HA 0.004 4.324 4.320 -0.001 0.000 0.219 34 A C 2.398 179.979 177.584 -0.006 0.000 1.163 34 A CA 0.960 52.995 52.037 -0.004 0.000 0.646 34 A CB -0.688 18.312 19.000 0.000 0.000 0.806 34 A HN 0.391 nan 8.150 nan 0.000 0.448 35 V N -0.865 119.043 119.914 -0.009 0.000 2.720 35 V HA 0.142 4.261 4.120 -0.001 0.000 0.256 35 V C 1.701 177.790 176.094 -0.008 0.000 1.082 35 V CA 1.146 63.441 62.300 -0.009 0.000 1.101 35 V CB -1.847 29.968 31.823 -0.013 0.000 0.693 35 V HN 1.170 nan 8.190 nan 0.000 0.479 36 G N 0.312 109.106 108.800 -0.010 0.000 2.466 36 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 36 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 36 G C 0.849 175.743 174.900 -0.010 0.000 1.237 36 G CA 0.582 45.677 45.100 -0.008 0.000 0.954 36 G HN 0.821 nan 8.290 nan 0.000 0.580 37 S N 0.195 115.894 115.700 -0.003 0.000 2.453 37 S HA 0.215 4.685 4.470 -0.001 0.000 0.231 37 S C 2.423 177.030 174.600 0.011 0.000 1.005 37 S CA 1.720 59.920 58.200 0.001 0.000 0.949 37 S CB -0.316 62.888 63.200 0.006 0.000 0.774 37 S HN 2.094 nan 8.310 nan 0.000 0.510 38 G N 1.239 110.050 108.800 0.018 0.000 2.403 38 G HA2 0.152 4.111 3.960 -0.001 0.000 0.216 38 G HA3 0.152 4.111 3.960 -0.001 0.000 0.216 38 G C 1.394 176.283 174.900 -0.018 0.000 1.154 38 G CA 0.482 45.612 45.100 0.051 0.000 0.784 38 G HN 0.625 nan 8.290 nan 0.000 0.538 39 G N 0.943 109.712 108.800 -0.052 0.000 2.402 39 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.216 39 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.216 39 G C 1.801 176.628 174.900 -0.121 0.000 1.162 39 G CA 0.652 45.690 45.100 -0.103 0.000 0.777 39 G HN 0.407 nan 8.290 nan 0.000 0.539 40 L N 0.658 121.838 121.223 -0.071 0.000 2.012 40 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 40 L C 3.180 180.002 176.870 -0.080 0.000 1.073 40 L CA 1.250 56.051 54.840 -0.065 0.000 0.748 40 L CB -0.548 41.491 42.059 -0.033 0.000 0.891 40 L HN 0.171 nan 8.230 nan 0.000 0.431 41 S N 0.030 115.703 115.700 -0.045 0.000 2.374 41 S HA -0.222 4.248 4.470 -0.001 0.000 0.227 41 S C 1.827 176.303 174.600 -0.208 0.000 1.037 41 S CA 1.769 59.972 58.200 0.004 0.000 1.024 41 S CB -0.358 62.967 63.200 0.209 0.000 0.861 41 S HN 0.290 nan 8.310 nan 0.000 0.456 42 L N 1.356 122.235 121.223 -0.573 0.000 2.156 42 L HA 0.114 4.454 4.340 -0.001 0.000 0.208 42 L C 1.833 178.434 176.870 -0.449 0.000 1.095 42 L CA 1.361 55.631 54.840 -0.950 0.000 0.770 42 L CB -0.522 40.857 42.059 -1.134 0.000 0.914 42 L HN 0.272 nan 8.230 nan 0.000 0.439 43 L N -0.398 120.657 121.223 -0.281 0.000 2.017 43 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 43 L C 2.723 179.480 176.870 -0.187 0.000 1.073 43 L CA 1.357 56.083 54.840 -0.190 0.000 0.745 43 L CB -1.010 40.979 42.059 -0.117 0.000 0.894 43 L HN 0.363 nan 8.230 nan 0.000 0.432 44 A N -0.003 122.730 122.820 -0.145 0.000 1.940 44 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 44 A C 2.499 180.002 177.584 -0.134 0.000 1.176 44 A CA 1.820 53.795 52.037 -0.103 0.000 0.631 44 A CB -0.795 18.177 19.000 -0.046 0.000 0.814 44 A HN 0.429 nan 8.150 nan 0.000 0.446 45 A N -0.323 122.394 122.820 -0.172 0.000 2.024 45 A HA 0.155 4.475 4.320 -0.001 0.000 0.220 45 A C 2.411 179.719 177.584 -0.459 0.000 1.164 45 A CA 1.942 53.880 52.037 -0.165 0.000 0.643 45 A CB -0.815 18.188 19.000 0.003 0.000 0.806 45 A HN 1.048 nan 8.150 nan 0.000 0.451 46 A N -1.655 120.732 122.820 -0.723 0.000 1.898 46 A HA 0.348 4.668 4.320 -0.001 0.000 0.216 46 A C 2.179 179.599 177.584 -0.274 0.000 1.181 46 A CA 1.917 53.454 52.037 -0.834 0.000 0.620 46 A CB -1.001 17.688 19.000 -0.519 0.000 0.819 46 A HN 1.995 nan 8.150 nan 0.000 0.442 47 G N -1.422 107.270 108.800 -0.180 0.000 2.833 47 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.260 47 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.260 47 G C 0.807 175.674 174.900 -0.054 0.000 1.412 47 G CA 0.523 45.576 45.100 -0.079 0.000 0.986 47 G HN 0.489 nan 8.290 nan 0.000 0.556 48 R N 1.323 121.809 120.500 -0.023 0.000 2.308 48 R HA 0.364 4.703 4.340 -0.001 0.000 0.202 48 R C 1.143 177.445 176.300 0.003 0.000 0.898 48 R CA 0.421 56.515 56.100 -0.010 0.000 1.046 48 R CB 0.195 30.495 30.300 -0.001 0.000 1.026 48 R HN 0.608 nan 8.270 nan 0.000 0.512 49 E N 0.690 120.900 120.200 0.017 0.000 2.447 49 E HA -0.024 4.326 4.350 -0.001 0.000 0.259 49 E C -0.245 176.374 176.600 0.032 0.000 1.196 49 E CA 0.262 56.689 56.400 0.045 0.000 0.995 49 E CB 0.602 30.366 29.700 0.106 0.000 0.974 49 E HN 0.118 nan 8.360 nan 0.000 0.465 50 S N 1.176 116.908 115.700 0.052 0.000 2.601 50 S HA 0.054 4.524 4.470 -0.001 0.000 0.271 50 S C 0.928 175.580 174.600 0.087 0.000 1.305 50 S CA -0.690 57.539 58.200 0.049 0.000 1.022 50 S CB 1.077 64.306 63.200 0.048 0.000 0.940 50 S HN 0.570 nan 8.310 nan 0.000 0.525 51 I N 2.256 122.868 120.570 0.071 0.000 2.286 51 I HA -0.062 4.107 4.170 -0.001 0.000 0.248 51 I C 2.322 178.536 176.117 0.162 0.000 1.115 51 I CA 1.685 63.053 61.300 0.114 0.000 1.392 51 I CB -0.640 37.391 38.000 0.052 0.000 1.065 51 I HN 0.987 nan 8.210 nan 0.000 0.418 52 K N 0.742 121.208 120.400 0.110 0.000 2.009 52 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 52 K C 2.143 178.800 176.600 0.095 0.000 1.049 52 K CA 1.790 58.134 56.287 0.096 0.000 0.929 52 K CB -0.459 32.090 32.500 0.081 0.000 0.714 52 K HN 0.363 nan 8.250 nan 0.000 0.440 53 A N 0.354 123.233 122.820 0.098 0.000 1.883 53 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 53 A C 2.168 179.814 177.584 0.103 0.000 1.186 53 A CA 1.733 53.821 52.037 0.085 0.000 0.624 53 A CB -1.142 17.907 19.000 0.081 0.000 0.822 53 A HN 0.637 nan 8.150 nan 0.000 0.444 54 Y N 0.478 120.795 120.300 0.027 0.000 2.097 54 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 54 Y C 2.017 177.940 175.900 0.039 0.000 1.152 54 Y CA 2.120 60.241 58.100 0.035 0.000 1.136 54 Y CB -0.394 38.096 38.460 0.050 0.000 0.975 54 Y HN 0.209 nan 8.280 nan 0.000 0.498 55 L N 0.128 121.381 121.223 0.051 0.000 2.093 55 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 55 L C 2.621 179.449 176.870 -0.070 0.000 1.085 55 L CA 1.462 56.286 54.840 -0.027 0.000 0.755 55 L CB -0.594 41.534 42.059 0.114 0.000 0.904 55 L HN 0.177 nan 8.230 nan 0.000 0.435 56 K N 0.499 120.883 120.400 -0.027 0.000 2.015 56 K HA -0.286 4.033 4.320 -0.001 0.000 0.216 56 K C 2.231 178.784 176.600 -0.077 0.000 1.052 56 K CA 1.864 58.132 56.287 -0.033 0.000 0.937 56 K CB -0.084 32.413 32.500 -0.005 0.000 0.719 56 K HN 0.125 nan 8.250 nan 0.000 0.446 57 K N 0.631 120.968 120.400 -0.105 0.000 2.001 57 K HA -0.203 4.116 4.320 -0.001 0.000 0.214 57 K C 1.973 178.449 176.600 -0.207 0.000 1.050 57 K CA 1.822 58.025 56.287 -0.141 0.000 0.934 57 K CB 0.006 32.419 32.500 -0.145 0.000 0.718 57 K HN 0.159 nan 8.250 nan 0.000 0.443 58 E N 0.355 120.361 120.200 -0.324 0.000 2.130 58 E HA -0.232 4.118 4.350 -0.001 0.000 0.196 58 E C 2.056 178.509 176.600 -0.245 0.000 0.998 58 E CA 1.442 57.609 56.400 -0.387 0.000 0.806 58 E CB -0.212 29.171 29.700 -0.528 0.000 0.738 58 E HN 0.449 nan 8.360 nan 0.000 0.459 59 I N 0.777 121.258 120.570 -0.147 0.000 2.353 59 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 59 I C 2.645 178.713 176.117 -0.083 0.000 1.119 59 I CA 0.755 62.004 61.300 -0.085 0.000 1.417 59 I CB -0.194 37.781 38.000 -0.041 0.000 1.078 59 I HN -0.010 nan 8.210 nan 0.000 0.421 60 K N 1.840 122.187 120.400 -0.087 0.000 2.032 60 K HA -0.276 4.043 4.320 -0.001 0.000 0.209 60 K C 2.209 178.761 176.600 -0.080 0.000 1.048 60 K CA 2.085 58.329 56.287 -0.071 0.000 0.927 60 K CB -0.028 32.432 32.500 -0.066 0.000 0.712 60 K HN 0.304 nan 8.250 nan 0.000 0.441 61 K N 0.478 120.811 120.400 -0.112 0.000 2.076 61 K HA -0.089 4.230 4.320 -0.001 0.000 0.204 61 K C 1.300 177.834 176.600 -0.110 0.000 1.051 61 K CA 1.353 57.572 56.287 -0.114 0.000 0.949 61 K CB 0.127 32.542 32.500 -0.142 0.000 0.726 61 K HN 0.012 nan 8.250 nan 0.000 0.443 62 K N 0.065 120.387 120.400 -0.131 0.000 2.355 62 K HA 0.223 4.543 4.320 -0.001 0.000 0.198 62 K C -0.069 176.492 176.600 -0.064 0.000 1.039 62 K CA 0.255 56.478 56.287 -0.107 0.000 1.075 62 K CB 1.171 33.582 32.500 -0.149 0.000 0.870 62 K HN 0.357 nan 8.250 nan 0.000 0.540 63 G N 3.315 112.080 108.800 -0.059 0.000 2.854 63 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.686 63 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.686 63 G C 0.313 175.205 174.900 -0.013 0.000 1.202 63 G CA 0.137 45.218 45.100 -0.032 0.000 0.878 63 G HN 0.229 nan 8.290 nan 0.000 0.583 64 K N 1.490 121.889 120.400 -0.001 0.000 2.037 64 K HA -0.351 3.968 4.320 -0.001 0.000 0.229 64 K C 2.466 179.089 176.600 0.038 0.000 1.040 64 K CA 2.721 59.020 56.287 0.020 0.000 0.981 64 K CB -0.264 32.246 32.500 0.016 0.000 0.749 64 K HN 0.585 nan 8.250 nan 0.000 0.451 65 R N -0.526 119.992 120.500 0.030 0.000 2.119 65 R HA -0.187 4.152 4.340 -0.001 0.000 0.246 65 R C 2.272 178.607 176.300 0.059 0.000 1.146 65 R CA 1.923 58.047 56.100 0.039 0.000 0.962 65 R CB -0.382 29.934 30.300 0.026 0.000 0.863 65 R HN 0.504 nan 8.270 nan 0.000 0.442 66 A N -0.553 122.296 122.820 0.049 0.000 1.970 66 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 66 A C 2.160 179.823 177.584 0.132 0.000 1.170 66 A CA 1.030 53.106 52.037 0.066 0.000 0.645 66 A CB -0.109 18.900 19.000 0.015 0.000 0.816 66 A HN 0.180 nan 8.150 nan 0.000 0.447 67 V N 0.342 120.325 119.914 0.115 0.000 2.515 67 V HA -0.238 3.881 4.120 -0.001 0.000 0.250 67 V C 2.324 178.612 176.094 0.323 0.000 1.058 67 V CA 1.790 64.236 62.300 0.243 0.000 1.064 67 V CB -0.733 31.173 31.823 0.138 0.000 0.675 67 V HN 0.563 nan 8.190 nan 0.000 0.461 68 I N 0.594 121.277 120.570 0.189 0.000 2.315 68 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 68 I C 2.616 178.828 176.117 0.157 0.000 1.117 68 I CA 1.426 62.817 61.300 0.153 0.000 1.404 68 I CB -0.476 37.580 38.000 0.092 0.000 1.071 68 I HN 0.291 nan 8.210 nan 0.000 0.419 69 A N 0.131 123.049 122.820 0.163 0.000 1.968 69 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 69 A C 1.143 178.838 177.584 0.186 0.000 1.169 69 A CA 0.413 52.533 52.037 0.138 0.000 0.638 69 A CB -0.591 18.477 19.000 0.113 0.000 0.812 69 A HN 0.548 nan 8.150 nan 0.000 0.446 70 W N 0.000 121.330 121.300 0.050 0.000 2.388 70 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 70 W CA 0.000 57.380 57.345 0.059 0.000 1.226 70 W CB 0.000 29.502 29.460 0.071 0.000 1.126 70 W HN 0.000 nan 8.180 nan 0.000 0.535