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 1mhh_1_F DATA FIRST_RESID 1820 DATA SEQUENCE EVTIKVNLIF ADGKIQTAEF KGTFEEATAE AYRYAALLAK VNGEWTADLE DATA SEQUENCE DGGNHMNIKF AG 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 1820 E HA 0.000 nan 4.350 nan 0.000 0.291 1820 E C 0.000 176.631 176.600 0.052 0.000 1.382 1820 E CA 0.000 56.425 56.400 0.041 0.000 0.976 1820 E CB 0.000 29.716 29.700 0.027 0.000 0.812 1821 V N -0.151 119.804 119.914 0.070 0.000 3.074 1821 V HA 0.827 4.947 4.120 -0.000 0.000 0.314 1821 V C -0.516 175.619 176.094 0.068 0.000 1.117 1821 V CA -0.547 61.806 62.300 0.089 0.000 1.014 1821 V CB 1.953 33.873 31.823 0.163 0.000 1.057 1821 V HN 0.629 nan 8.190 nan 0.000 0.438 1822 T N 4.415 119.011 114.554 0.070 0.000 2.786 1822 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 1822 T C -0.462 174.279 174.700 0.067 0.000 0.992 1822 T CA -0.186 61.945 62.100 0.051 0.000 0.954 1822 T CB 0.893 69.779 68.868 0.030 0.000 0.934 1822 T HN 0.575 nan 8.240 nan 0.000 0.440 1823 I N 3.809 124.414 120.570 0.059 0.000 2.325 1823 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 1823 I C 0.522 176.703 176.117 0.107 0.000 1.019 1823 I CA -0.578 60.749 61.300 0.045 0.000 1.302 1823 I CB 0.888 38.843 38.000 -0.075 0.000 1.401 1823 I HN 0.448 nan 8.210 nan 0.000 0.485 1824 K N 5.296 125.754 120.400 0.097 0.000 2.183 1824 K HA 0.651 4.971 4.320 -0.000 0.000 0.274 1824 K C -0.926 175.692 176.600 0.029 0.000 1.009 1824 K CA -0.576 55.779 56.287 0.114 0.000 0.888 1824 K CB 2.228 34.844 32.500 0.193 0.000 1.078 1824 K HN 0.296 nan 8.250 nan 0.000 0.459 1825 V N 2.770 122.714 119.914 0.050 0.000 2.531 1825 V HA 0.205 4.325 4.120 -0.000 0.000 0.301 1825 V C -0.616 175.498 176.094 0.033 0.000 1.034 1825 V CA -1.085 61.194 62.300 -0.035 0.000 0.865 1825 V CB 1.720 33.604 31.823 0.101 0.000 0.995 1825 V HN 0.771 nan 8.190 nan 0.000 0.424 1826 N N 4.374 123.069 118.700 -0.007 0.000 2.414 1826 N HA 0.528 5.268 4.740 -0.000 0.000 0.256 1826 N C -0.993 174.545 175.510 0.046 0.000 1.029 1826 N CA -0.500 52.599 53.050 0.082 0.000 0.948 1826 N CB 1.125 39.697 38.487 0.143 0.000 1.102 1826 N HN 0.548 nan 8.380 nan 0.000 0.496 1827 L N 4.594 125.862 121.223 0.075 0.000 2.259 1827 L HA 0.436 4.776 4.340 -0.000 0.000 0.288 1827 L C -0.443 176.373 176.870 -0.091 0.000 1.051 1827 L CA -0.448 54.388 54.840 -0.008 0.000 0.824 1827 L CB 0.405 42.485 42.059 0.036 0.000 1.206 1827 L HN 0.429 nan 8.230 nan 0.000 0.429 1828 I N 3.236 123.754 120.570 -0.086 0.000 2.307 1828 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 1828 I C -0.172 175.956 176.117 0.018 0.000 1.021 1828 I CA -0.307 61.005 61.300 0.019 0.000 1.224 1828 I CB 0.582 38.614 38.000 0.054 0.000 1.376 1828 I HN 0.304 nan 8.210 nan 0.000 0.470 1829 F N 3.210 123.292 119.950 0.219 0.000 2.368 1829 F HA 0.463 4.990 4.527 0.000 0.000 0.315 1829 F C 1.647 177.539 175.800 0.153 0.000 1.145 1829 F CA -0.231 57.891 58.000 0.204 0.000 1.095 1829 F CB 0.701 39.741 39.000 0.067 0.000 1.286 1829 F HN 0.504 nan 8.300 nan 0.000 0.530 1830 A N 0.841 123.870 122.820 0.348 0.000 1.859 1830 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 1830 A C 1.860 179.541 177.584 0.163 0.000 1.198 1830 A CA 2.102 54.266 52.037 0.212 0.000 0.629 1830 A CB -1.194 17.912 19.000 0.176 0.000 0.830 1830 A HN 0.845 nan 8.150 nan 0.000 0.446 1831 D N -1.296 119.194 120.400 0.150 0.000 2.403 1831 D HA 0.141 4.781 4.640 -0.000 0.000 0.227 1831 D C 1.208 177.572 176.300 0.107 0.000 0.995 1831 D CA 1.439 55.498 54.000 0.098 0.000 0.928 1831 D CB -0.798 40.036 40.800 0.056 0.000 0.887 1831 D HN 1.066 nan 8.370 nan 0.000 0.529 1832 G N 0.116 109.007 108.800 0.152 0.000 2.241 1832 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 1832 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 1832 G C 0.332 175.330 174.900 0.163 0.000 0.998 1832 G CA 0.198 45.382 45.100 0.139 0.000 0.621 1832 G HN 0.498 nan 8.290 nan 0.000 0.519 1833 K N 0.206 120.714 120.400 0.181 0.000 2.440 1833 K HA 0.490 4.810 4.320 -0.000 0.000 0.270 1833 K C 0.170 176.961 176.600 0.318 0.000 0.980 1833 K CA 0.463 56.858 56.287 0.180 0.000 0.953 1833 K CB 0.606 33.151 32.500 0.075 0.000 0.925 1833 K HN 0.347 nan 8.250 nan 0.000 0.497 1834 I N 2.020 122.737 120.570 0.245 0.000 2.499 1834 I HA 0.176 4.346 4.170 -0.000 0.000 0.288 1834 I C -0.523 175.738 176.117 0.240 0.000 1.048 1834 I CA -0.657 60.798 61.300 0.259 0.000 1.062 1834 I CB 2.021 40.118 38.000 0.161 0.000 1.238 1834 I HN 0.479 nan 8.210 nan 0.000 0.426 1835 Q N 3.394 123.380 119.800 0.309 0.000 2.348 1835 Q HA 0.641 4.980 4.340 -0.000 0.000 0.271 1835 Q C -0.742 175.364 176.000 0.177 0.000 1.067 1835 Q CA -0.907 55.041 55.803 0.242 0.000 0.839 1835 Q CB 3.071 32.013 28.738 0.340 0.000 1.354 1835 Q HN 0.716 nan 8.270 nan 0.000 0.447 1836 T N -1.951 112.671 114.554 0.115 0.000 2.841 1836 T HA 0.868 5.218 4.350 -0.000 0.000 0.283 1836 T C -0.851 173.859 174.700 0.017 0.000 1.000 1836 T CA -0.768 61.380 62.100 0.081 0.000 0.977 1836 T CB 1.690 70.601 68.868 0.070 0.000 0.979 1836 T HN 0.617 nan 8.240 nan 0.000 0.446 1837 A N 2.471 125.281 122.820 -0.016 0.000 2.423 1837 A HA 0.851 5.171 4.320 -0.000 0.000 0.304 1837 A C -0.724 176.682 177.584 -0.297 0.000 1.104 1837 A CA -0.988 50.919 52.037 -0.218 0.000 0.757 1837 A CB 1.444 20.269 19.000 -0.293 0.000 1.313 1837 A HN 0.890 nan 8.150 nan 0.000 0.423 1838 E N -0.063 119.794 120.200 -0.571 0.000 2.266 1838 E HA 0.619 4.968 4.350 -0.000 0.000 0.268 1838 E C -1.924 174.187 176.600 -0.815 0.000 0.879 1838 E CA -0.294 55.845 56.400 -0.435 0.000 0.762 1838 E CB 2.222 31.788 29.700 -0.223 0.000 1.199 1838 E HN 0.450 nan 8.360 nan 0.000 0.422 1839 F N 1.149 121.021 119.950 -0.130 0.000 2.547 1839 F HA 0.443 4.970 4.527 0.000 0.000 0.316 1839 F C 0.113 175.851 175.800 -0.104 0.000 1.121 1839 F CA -0.880 57.037 58.000 -0.138 0.000 0.911 1839 F CB 1.672 40.567 39.000 -0.175 0.000 1.179 1839 F HN 0.058 nan 8.300 nan 0.000 0.443 1840 K N 1.399 121.826 120.400 0.045 0.000 2.281 1840 K HA 0.922 5.242 4.320 -0.000 0.000 0.242 1840 K C -0.007 176.609 176.600 0.027 0.000 0.971 1840 K CA -0.986 55.315 56.287 0.023 0.000 0.834 1840 K CB 2.434 34.930 32.500 -0.006 0.000 1.181 1840 K HN 0.883 nan 8.250 nan 0.000 0.435 1841 G N 0.007 108.822 108.800 0.026 0.000 2.302 1841 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.276 1841 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.276 1841 G C -0.651 174.272 174.900 0.039 0.000 1.316 1841 G CA -0.582 44.533 45.100 0.026 0.000 0.988 1841 G HN 0.659 nan 8.290 nan 0.000 0.479 1842 T N -1.386 113.194 114.554 0.043 0.000 2.802 1842 T HA 0.391 4.741 4.350 -0.000 0.000 0.305 1842 T C 1.317 176.072 174.700 0.093 0.000 1.053 1842 T CA 0.822 62.969 62.100 0.078 0.000 1.058 1842 T CB 0.853 69.765 68.868 0.074 0.000 0.988 1842 T HN 1.276 nan 8.240 nan 0.000 0.539 1843 F N 1.679 121.635 119.950 0.010 0.000 2.161 1843 F HA -0.072 4.455 4.527 -0.001 0.000 0.300 1843 F C 2.104 177.904 175.800 -0.000 0.000 1.089 1843 F CA 1.815 59.818 58.000 0.006 0.000 1.282 1843 F CB -0.399 38.607 39.000 0.009 0.000 1.010 1843 F HN 0.714 nan 8.300 nan 0.000 0.485 1844 E N 0.464 120.725 120.200 0.102 0.000 2.028 1844 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 1844 E C 2.130 178.695 176.600 -0.057 0.000 0.988 1844 E CA 1.747 58.165 56.400 0.030 0.000 0.799 1844 E CB -0.687 29.070 29.700 0.095 0.000 0.755 1844 E HN 0.720 nan 8.360 nan 0.000 0.447 1845 E N 1.034 121.217 120.200 -0.029 0.000 2.106 1845 E HA -0.133 4.216 4.350 -0.000 0.000 0.192 1845 E C 2.108 178.655 176.600 -0.088 0.000 0.984 1845 E CA 1.132 57.510 56.400 -0.037 0.000 0.806 1845 E CB -0.274 29.424 29.700 -0.003 0.000 0.750 1845 E HN 0.201 nan 8.360 nan 0.000 0.458 1846 A N 1.357 124.108 122.820 -0.115 0.000 1.930 1846 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 1846 A C 2.399 179.783 177.584 -0.333 0.000 1.175 1846 A CA 1.896 53.852 52.037 -0.135 0.000 0.627 1846 A CB -0.944 18.002 19.000 -0.090 0.000 0.815 1846 A HN 0.321 nan 8.150 nan 0.000 0.443 1847 T N 0.197 114.488 114.554 -0.439 0.000 2.777 1847 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 1847 T C 2.254 176.650 174.700 -0.508 0.000 1.040 1847 T CA 1.461 63.204 62.100 -0.595 0.000 1.141 1847 T CB -0.419 68.105 68.868 -0.574 0.000 0.868 1847 T HN 0.581 nan 8.240 nan 0.000 0.444 1848 A N 1.532 124.219 122.820 -0.221 0.000 1.902 1848 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 1848 A C 2.201 179.700 177.584 -0.140 0.000 1.181 1848 A CA 1.680 53.684 52.037 -0.055 0.000 0.623 1848 A CB -0.578 18.419 19.000 -0.005 0.000 0.818 1848 A HN 0.544 nan 8.150 nan 0.000 0.443 1849 E N -0.448 119.622 120.200 -0.217 0.000 2.077 1849 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 1849 E C 2.342 178.614 176.600 -0.547 0.000 0.989 1849 E CA 0.914 57.186 56.400 -0.215 0.000 0.800 1849 E CB -0.268 29.393 29.700 -0.064 0.000 0.746 1849 E HN 0.624 nan 8.360 nan 0.000 0.452 1850 A N 0.568 122.738 122.820 -1.084 0.000 1.883 1850 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 1850 A C 1.855 179.003 177.584 -0.727 0.000 1.186 1850 A CA 1.417 52.538 52.037 -1.527 0.000 0.624 1850 A CB -0.792 17.360 19.000 -1.413 0.000 0.822 1850 A HN 0.262 nan 8.150 nan 0.000 0.444 1851 Y N -0.125 119.932 120.300 -0.403 0.000 2.200 1851 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 1851 Y C 2.614 178.360 175.900 -0.257 0.000 1.137 1851 Y CA 1.264 59.186 58.100 -0.296 0.000 1.163 1851 Y CB -0.524 37.887 38.460 -0.081 0.000 0.988 1851 Y HN 0.244 nan 8.280 nan 0.000 0.518 1852 R N -1.262 119.232 120.500 -0.011 0.000 2.096 1852 R HA -0.233 4.107 4.340 -0.000 0.000 0.235 1852 R C 2.133 178.431 176.300 -0.003 0.000 1.127 1852 R CA 1.807 57.916 56.100 0.016 0.000 0.968 1852 R CB -0.843 29.479 30.300 0.037 0.000 0.861 1852 R HN 0.437 nan 8.270 nan 0.000 0.440 1853 Y N 1.042 121.256 120.300 -0.144 0.000 2.242 1853 Y HA -0.213 4.337 4.550 -0.001 0.000 0.291 1853 Y C 2.338 178.159 175.900 -0.132 0.000 1.137 1853 Y CA 1.334 59.395 58.100 -0.065 0.000 1.181 1853 Y CB -0.079 38.425 38.460 0.072 0.000 0.989 1853 Y HN 0.069 nan 8.280 nan 0.000 0.527 1854 A N 0.413 123.027 122.820 -0.343 0.000 1.902 1854 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 1854 A C 2.336 179.511 177.584 -0.681 0.000 1.181 1854 A CA 1.709 53.352 52.037 -0.656 0.000 0.623 1854 A CB -1.390 16.777 19.000 -1.387 0.000 0.818 1854 A HN 0.584 nan 8.150 nan 0.000 0.443 1855 A N -0.670 121.883 122.820 -0.445 0.000 1.969 1855 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 1855 A C 2.104 179.668 177.584 -0.033 0.000 1.169 1855 A CA 1.618 53.628 52.037 -0.044 0.000 0.635 1855 A CB -0.499 18.568 19.000 0.112 0.000 0.810 1855 A HN 0.684 nan 8.150 nan 0.000 0.445 1856 L N -0.380 120.767 121.223 -0.126 0.000 2.027 1856 L HA -0.005 4.335 4.340 -0.000 0.000 0.206 1856 L C 2.106 178.874 176.870 -0.171 0.000 1.074 1856 L CA 1.635 56.403 54.840 -0.120 0.000 0.745 1856 L CB -0.412 41.568 42.059 -0.132 0.000 0.898 1856 L HN 0.359 nan 8.230 nan 0.000 0.433 1857 L N -0.403 120.628 121.223 -0.319 0.000 2.362 1857 L HA -0.078 4.262 4.340 -0.000 0.000 0.219 1857 L C 2.582 179.354 176.870 -0.163 0.000 1.134 1857 L CA 0.681 55.316 54.840 -0.342 0.000 0.807 1857 L CB -0.857 40.832 42.059 -0.617 0.000 0.927 1857 L HN 0.394 nan 8.230 nan 0.000 0.447 1858 A N 0.399 123.246 122.820 0.045 0.000 1.972 1858 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 1858 A C 2.307 179.978 177.584 0.145 0.000 1.169 1858 A CA 1.384 53.579 52.037 0.263 0.000 0.635 1858 A CB -0.262 18.996 19.000 0.430 0.000 0.810 1858 A HN 0.315 nan 8.150 nan 0.000 0.446 1859 K N -0.887 119.553 120.400 0.067 0.000 2.113 1859 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 1859 K C 1.729 178.346 176.600 0.028 0.000 1.047 1859 K CA 1.652 57.965 56.287 0.044 0.000 0.928 1859 K CB -0.317 32.193 32.500 0.016 0.000 0.716 1859 K HN 0.381 nan 8.250 nan 0.000 0.446 1860 V N 0.700 120.612 119.914 -0.003 0.000 3.565 1860 V HA 0.055 4.175 4.120 -0.000 0.000 0.260 1860 V C 0.534 176.629 176.094 0.002 0.000 1.231 1860 V CA 0.664 62.956 62.300 -0.014 0.000 1.100 1860 V CB 0.070 31.863 31.823 -0.051 0.000 0.807 1860 V HN 0.258 nan 8.190 nan 0.000 0.454 1861 N N 0.638 119.345 118.700 0.011 0.000 2.187 1861 N HA 0.282 5.022 4.740 -0.000 0.000 0.212 1861 N C 0.935 176.584 175.510 0.230 0.000 1.152 1861 N CA 0.789 53.883 53.050 0.072 0.000 0.872 1861 N CB 1.240 39.637 38.487 -0.150 0.000 1.025 1861 N HN 0.576 nan 8.380 nan 0.000 0.514 1862 G N 2.170 111.094 108.800 0.207 0.000 2.749 1862 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.242 1862 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.242 1862 G C -0.291 174.801 174.900 0.321 0.000 1.364 1862 G CA -0.284 44.947 45.100 0.218 0.000 0.888 1862 G HN 0.431 nan 8.290 nan 0.000 0.566 1863 E N 0.367 120.678 120.200 0.185 0.000 2.760 1863 E HA 0.148 4.498 4.350 -0.000 0.000 0.268 1863 E C 0.706 177.395 176.600 0.149 0.000 0.935 1863 E CA 0.931 57.383 56.400 0.086 0.000 0.960 1863 E CB 0.111 29.800 29.700 -0.018 0.000 0.931 1863 E HN 0.676 nan 8.360 nan 0.000 0.483 1864 W N 2.644 123.886 121.300 -0.096 0.000 2.962 1864 W HA 0.577 5.237 4.660 -0.001 0.000 0.341 1864 W C -1.520 174.850 176.519 -0.248 0.000 1.155 1864 W CA -1.070 56.087 57.345 -0.315 0.000 1.165 1864 W CB 0.739 29.822 29.460 -0.628 0.000 1.435 1864 W HN 0.269 nan 8.180 nan 0.000 0.546 1865 T N 1.808 116.340 114.554 -0.037 0.000 2.881 1865 T HA 0.614 4.964 4.350 -0.000 0.000 0.290 1865 T C -0.696 174.050 174.700 0.076 0.000 1.000 1865 T CA -0.332 61.724 62.100 -0.074 0.000 0.978 1865 T CB 1.705 70.519 68.868 -0.091 0.000 0.997 1865 T HN 0.616 nan 8.240 nan 0.000 0.443 1866 A N 2.475 125.375 122.820 0.133 0.000 2.303 1866 A HA 0.693 5.013 4.320 -0.000 0.000 0.320 1866 A C -1.011 176.631 177.584 0.098 0.000 1.192 1866 A CA -0.792 51.355 52.037 0.184 0.000 0.821 1866 A CB 0.532 19.793 19.000 0.435 0.000 1.188 1866 A HN 0.695 nan 8.150 nan 0.000 0.492 1867 D N 2.983 123.421 120.400 0.063 0.000 2.460 1867 D HA 0.402 5.042 4.640 -0.000 0.000 0.232 1867 D C 0.209 176.546 176.300 0.061 0.000 1.079 1867 D CA 0.086 54.119 54.000 0.055 0.000 0.864 1867 D CB 1.052 41.879 40.800 0.045 0.000 1.048 1867 D HN 0.457 nan 8.370 nan 0.000 0.523 1868 L N 1.254 122.527 121.223 0.083 0.000 2.476 1868 L HA 0.313 4.653 4.340 -0.000 0.000 0.264 1868 L C 0.733 177.666 176.870 0.104 0.000 1.224 1868 L CA 0.367 55.259 54.840 0.088 0.000 0.821 1868 L CB 0.484 42.617 42.059 0.122 0.000 1.101 1868 L HN 0.402 nan 8.230 nan 0.000 0.488 1869 E N 0.470 120.750 120.200 0.134 0.000 2.388 1869 E HA 0.071 4.420 4.350 -0.000 0.000 0.282 1869 E C -1.360 175.344 176.600 0.174 0.000 1.026 1869 E CA -0.614 55.884 56.400 0.163 0.000 0.820 1869 E CB 1.295 31.142 29.700 0.244 0.000 1.226 1869 E HN 0.593 nan 8.360 nan 0.000 0.432 1870 D N 2.654 123.125 120.400 0.120 0.000 2.716 1870 D HA -0.168 4.471 4.640 -0.000 0.000 0.239 1870 D C 0.531 176.894 176.300 0.104 0.000 1.125 1870 D CA 2.647 56.706 54.000 0.098 0.000 0.681 1870 D CB -1.369 39.496 40.800 0.108 0.000 1.070 1870 D HN 1.100 nan 8.370 nan 0.000 0.432 1871 G N -0.846 108.007 108.800 0.088 0.000 2.168 1871 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.263 1871 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.263 1871 G C 1.627 176.629 174.900 0.170 0.000 0.977 1871 G CA 0.881 46.024 45.100 0.071 0.000 0.659 1871 G HN 1.814 nan 8.290 nan 0.000 0.533 1872 G N -0.691 108.239 108.800 0.216 0.000 2.195 1872 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.246 1872 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.246 1872 G C 0.866 175.949 174.900 0.306 0.000 0.984 1872 G CA 0.941 46.213 45.100 0.287 0.000 0.633 1872 G HN 1.221 nan 8.290 nan 0.000 0.525 1873 N N -0.056 118.854 118.700 0.351 0.000 2.289 1873 N HA -0.002 4.738 4.740 -0.000 0.000 0.184 1873 N C 0.881 176.504 175.510 0.187 0.000 1.016 1873 N CA 1.668 54.910 53.050 0.321 0.000 0.872 1873 N CB -0.077 38.565 38.487 0.259 0.000 0.973 1873 N HN 0.821 nan 8.380 nan 0.000 0.433 1874 H N -0.759 118.364 119.070 0.088 0.000 2.567 1874 H HA 0.622 5.178 4.556 -0.000 0.000 0.345 1874 H C -0.937 174.411 175.328 0.035 0.000 1.169 1874 H CA -0.746 55.333 56.048 0.052 0.000 1.227 1874 H CB 0.893 30.685 29.762 0.050 0.000 1.607 1874 H HN -0.057 nan 8.280 nan 0.000 0.534 1875 M N 2.756 121.823 119.600 -0.888 0.000 2.413 1875 M HA 0.320 4.800 4.480 -0.000 0.000 0.287 1875 M C -1.847 174.132 176.300 -0.535 0.000 1.186 1875 M CA -0.560 54.445 55.300 -0.492 0.000 0.927 1875 M CB 1.805 34.219 32.600 -0.310 0.000 1.715 1875 M HN 0.804 nan 8.290 nan 0.000 0.478 1876 N N 3.925 122.500 118.700 -0.208 0.000 2.399 1876 N HA 0.627 5.367 4.740 -0.000 0.000 0.280 1876 N C -1.578 173.893 175.510 -0.064 0.000 1.008 1876 N CA -0.420 52.581 53.050 -0.083 0.000 0.894 1876 N CB 2.006 40.513 38.487 0.034 0.000 1.273 1876 N HN 0.462 nan 8.380 nan 0.000 0.486 1877 I N 1.688 122.199 120.570 -0.098 0.000 2.410 1877 I HA 0.309 4.479 4.170 -0.000 0.000 0.286 1877 I C -0.404 175.539 176.117 -0.291 0.000 1.009 1877 I CA -0.896 60.292 61.300 -0.186 0.000 1.111 1877 I CB 1.551 39.386 38.000 -0.274 0.000 1.262 1877 I HN 0.288 nan 8.210 nan 0.000 0.443 1878 K N 6.668 126.906 120.400 -0.271 0.000 2.206 1878 K HA 0.547 4.867 4.320 -0.000 0.000 0.264 1878 K C -1.535 174.873 176.600 -0.319 0.000 0.967 1878 K CA -0.130 56.035 56.287 -0.203 0.000 0.844 1878 K CB 0.750 33.215 32.500 -0.059 0.000 1.099 1878 K HN 0.237 nan 8.250 nan 0.000 0.441 1879 F N 3.201 123.142 119.950 -0.016 0.000 2.427 1879 F HA 0.417 4.944 4.527 0.000 0.000 0.346 1879 F C 1.168 177.012 175.800 0.074 0.000 1.120 1879 F CA -0.529 57.502 58.000 0.051 0.000 1.033 1879 F CB 1.881 40.885 39.000 0.006 0.000 1.126 1879 F HN 0.767 nan 8.300 nan 0.000 0.462 1880 A N 2.890 125.839 122.820 0.216 0.000 1.929 1880 A HA 0.451 4.771 4.320 -0.000 0.000 0.216 1880 A C 1.320 178.998 177.584 0.157 0.000 1.176 1880 A CA 1.099 53.222 52.037 0.144 0.000 0.628 1880 A CB -0.952 18.100 19.000 0.087 0.000 0.816 1880 A HN 1.337 nan 8.150 nan 0.000 0.444 1881 G N 0.000 108.916 108.800 0.193 0.000 0.000 1881 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 1881 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 1881 G CA 0.000 45.191 45.100 0.152 0.000 0.000 1881 G HN 0.000 nan 8.290 nan 0.000 0.000