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 2a1j_1_A DATA FIRST_RESID 837 DATA SEQUENCE PQDFLLKMPG VNAKNCRSLM HHVKNIAELA ALSQDELTSI LGNAANAKQL DATA SEQUENCE YDFIHTSFAE VV 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 837 P HA 0.000 nan 4.420 nan 0.000 0.216 837 P C 0.000 177.355 177.300 0.091 0.000 1.155 837 P CA 0.000 63.137 63.100 0.062 0.000 0.800 837 P CB 0.000 31.703 31.700 0.005 0.000 0.726 838 Q N -0.040 119.812 119.800 0.087 0.000 2.369 838 Q HA 0.105 4.434 4.340 -0.018 0.000 0.254 838 Q C 0.641 176.691 176.000 0.083 0.000 0.858 838 Q CA 0.366 56.215 55.803 0.076 0.000 0.961 838 Q CB 0.022 28.783 28.738 0.039 0.000 1.119 838 Q HN -0.024 nan 8.270 nan 0.000 0.538 839 D N 1.329 121.779 120.400 0.083 0.000 2.116 839 D HA -0.157 4.472 4.640 -0.018 0.000 0.193 839 D C 1.371 177.729 176.300 0.098 0.000 0.998 839 D CA 1.672 55.715 54.000 0.071 0.000 0.836 839 D CB -0.183 40.657 40.800 0.067 0.000 0.951 839 D HN 0.250 nan 8.370 nan 0.000 0.449 840 F N 0.420 120.378 119.950 0.013 0.000 2.046 840 F HA -0.197 4.315 4.527 -0.024 0.000 0.297 840 F C 2.049 177.865 175.800 0.027 0.000 1.123 840 F CA 0.892 58.907 58.000 0.027 0.000 1.199 840 F CB -0.236 38.783 39.000 0.032 0.000 0.972 840 F HN -0.043 nan 8.300 nan 0.000 0.474 841 L N 0.338 121.760 121.223 0.333 0.000 2.042 841 L HA -0.203 4.126 4.340 -0.018 0.000 0.210 841 L C 2.038 178.954 176.870 0.076 0.000 1.076 841 L CA 1.728 56.703 54.840 0.226 0.000 0.749 841 L CB -0.951 41.198 42.059 0.149 0.000 0.893 841 L HN 0.254 nan 8.230 nan 0.000 0.432 842 L N -0.947 120.295 121.223 0.031 0.000 2.217 842 L HA -0.118 4.210 4.340 -0.018 0.000 0.211 842 L C 2.141 178.968 176.870 -0.072 0.000 1.107 842 L CA 1.072 55.900 54.840 -0.020 0.000 0.783 842 L CB -0.317 41.733 42.059 -0.016 0.000 0.919 842 L HN 0.172 nan 8.230 nan 0.000 0.442 843 K N -0.579 119.757 120.400 -0.107 0.000 2.444 843 K HA 0.125 4.434 4.320 -0.018 0.000 0.193 843 K C 0.257 176.698 176.600 -0.266 0.000 1.024 843 K CA 0.076 56.262 56.287 -0.170 0.000 1.077 843 K CB 0.078 32.469 32.500 -0.181 0.000 0.833 843 K HN 0.302 nan 8.250 nan 0.000 0.517 844 M N 2.080 121.541 119.600 -0.231 0.000 2.217 844 M HA 0.149 4.618 4.480 -0.018 0.000 0.354 844 M C -2.309 173.773 176.300 -0.363 0.000 1.225 844 M CA -1.855 53.237 55.300 -0.347 0.000 1.137 844 M CB 0.100 32.660 32.600 -0.066 0.000 1.576 844 M HN -0.308 nan 8.290 nan 0.000 0.461 845 P HA 0.050 nan 4.420 nan 0.000 0.264 845 P C 0.643 177.847 177.300 -0.160 0.000 1.193 845 P CA 0.738 63.618 63.100 -0.366 0.000 0.763 845 P CB 0.410 31.839 31.700 -0.452 0.000 0.810 846 G N 1.340 110.080 108.800 -0.099 0.000 2.160 846 G HA2 -0.184 3.765 3.960 -0.018 0.000 0.251 846 G HA3 -0.184 3.765 3.960 -0.018 0.000 0.251 846 G C -0.105 174.777 174.900 -0.031 0.000 1.008 846 G CA -0.145 44.929 45.100 -0.042 0.000 0.724 846 G HN 0.522 nan 8.290 nan 0.000 0.514 847 V N 2.160 122.043 119.914 -0.051 0.000 2.540 847 V HA 0.694 4.803 4.120 -0.018 0.000 0.302 847 V C 0.208 176.276 176.094 -0.043 0.000 1.035 847 V CA -0.419 61.860 62.300 -0.035 0.000 0.873 847 V CB 1.725 33.532 31.823 -0.027 0.000 0.992 847 V HN 0.651 nan 8.190 nan 0.000 0.428 848 N N 3.604 122.283 118.700 -0.035 0.000 2.831 848 N HA 0.535 5.264 4.740 -0.018 0.000 0.276 848 N C 0.729 176.219 175.510 -0.034 0.000 1.416 848 N CA -0.153 52.876 53.050 -0.035 0.000 0.799 848 N CB 2.286 40.754 38.487 -0.031 0.000 1.554 848 N HN 0.445 nan 8.380 nan 0.000 0.541 849 A N 0.585 123.386 122.820 -0.032 0.000 1.877 849 A HA -0.228 4.081 4.320 -0.018 0.000 0.216 849 A C 2.112 179.672 177.584 -0.040 0.000 1.186 849 A CA 2.033 54.051 52.037 -0.032 0.000 0.620 849 A CB -0.908 18.076 19.000 -0.026 0.000 0.822 849 A HN 0.853 nan 8.150 nan 0.000 0.443 850 K N 1.111 121.490 120.400 -0.035 0.000 1.988 850 K HA -0.285 4.024 4.320 -0.018 0.000 0.221 850 K C 1.568 178.136 176.600 -0.055 0.000 1.053 850 K CA 2.280 58.543 56.287 -0.039 0.000 0.959 850 K CB -0.821 31.662 32.500 -0.027 0.000 0.728 850 K HN 0.777 nan 8.250 nan 0.000 0.447 851 N N 0.435 119.106 118.700 -0.049 0.000 2.515 851 N HA -0.113 4.616 4.740 -0.018 0.000 0.185 851 N C 2.287 177.751 175.510 -0.078 0.000 1.109 851 N CA 0.701 53.715 53.050 -0.059 0.000 0.903 851 N CB -0.368 38.098 38.487 -0.035 0.000 0.969 851 N HN 0.474 nan 8.380 nan 0.000 0.450 852 C N 1.208 120.466 119.300 -0.071 0.000 2.446 852 C HA 0.041 4.490 4.460 -0.018 0.000 0.277 852 C C 2.786 177.698 174.990 -0.130 0.000 1.275 852 C CA 0.490 59.465 59.018 -0.071 0.000 1.727 852 C CB -1.217 26.496 27.740 -0.046 0.000 2.010 852 C HN 0.425 nan 8.230 nan 0.000 0.486 853 R N 0.936 121.336 120.500 -0.166 0.000 2.122 853 R HA -0.193 4.136 4.340 -0.018 0.000 0.236 853 R C 2.692 178.695 176.300 -0.495 0.000 1.129 853 R CA 2.608 58.526 56.100 -0.302 0.000 0.925 853 R CB -0.813 29.347 30.300 -0.233 0.000 0.850 853 R HN 0.748 nan 8.270 nan 0.000 0.431 854 S N 0.166 115.656 115.700 -0.350 0.000 2.419 854 S HA -0.146 4.313 4.470 -0.018 0.000 0.233 854 S C 1.883 176.247 174.600 -0.393 0.000 1.016 854 S CA 1.328 59.310 58.200 -0.363 0.000 0.974 854 S CB -0.100 62.988 63.200 -0.186 0.000 0.786 854 S HN 0.419 nan 8.310 nan 0.000 0.492 855 L N -0.061 121.016 121.223 -0.243 0.000 2.253 855 L HA 0.450 4.779 4.340 -0.018 0.000 0.205 855 L C 2.343 179.160 176.870 -0.089 0.000 1.078 855 L CA 0.867 55.627 54.840 -0.134 0.000 0.805 855 L CB -0.325 41.703 42.059 -0.053 0.000 0.963 855 L HN 0.251 nan 8.230 nan 0.000 0.459 856 M N -0.707 118.824 119.600 -0.115 0.000 2.530 856 M HA -0.166 4.303 4.480 -0.018 0.000 0.261 856 M C 1.424 177.769 176.300 0.075 0.000 1.067 856 M CA 0.959 56.236 55.300 -0.039 0.000 1.071 856 M CB -0.261 32.300 32.600 -0.065 0.000 1.405 856 M HN 0.358 nan 8.290 nan 0.000 0.478 857 H N -2.228 116.779 119.070 -0.106 0.000 2.486 857 H HA 0.114 4.659 4.556 -0.018 0.000 0.287 857 H C 0.944 176.328 175.328 0.093 0.000 1.010 857 H CA 1.086 57.092 56.048 -0.069 0.000 1.324 857 H CB -0.025 29.622 29.762 -0.191 0.000 1.446 857 H HN 0.526 nan 8.280 nan 0.000 0.537 858 H N -0.907 118.251 119.070 0.146 0.000 2.594 858 H HA 0.356 4.901 4.556 -0.019 0.000 0.279 858 H C -0.071 175.297 175.328 0.067 0.000 1.042 858 H CA -0.104 55.998 56.048 0.090 0.000 1.177 858 H CB 1.490 31.298 29.762 0.077 0.000 1.524 858 H HN -0.013 nan 8.280 nan 0.000 0.537 859 V N 0.140 120.148 119.914 0.155 0.000 2.808 859 V HA 0.178 4.287 4.120 -0.018 0.000 0.308 859 V C -0.215 175.924 176.094 0.075 0.000 1.099 859 V CA -0.838 61.524 62.300 0.103 0.000 0.920 859 V CB 2.268 34.147 31.823 0.093 0.000 1.014 859 V HN 0.020 nan 8.190 nan 0.000 0.425 860 K N 4.040 124.475 120.400 0.057 0.000 2.057 860 K HA 0.123 4.432 4.320 -0.018 0.000 0.206 860 K C 0.659 177.276 176.600 0.028 0.000 1.050 860 K CA 2.119 58.430 56.287 0.041 0.000 0.935 860 K CB -0.173 32.344 32.500 0.028 0.000 0.715 860 K HN 0.994 nan 8.250 nan 0.000 0.439 861 N N -2.819 115.892 118.700 0.019 0.000 3.227 861 N HA 0.185 4.914 4.740 -0.018 0.000 0.241 861 N C 0.128 175.631 175.510 -0.012 0.000 1.480 861 N CA -0.709 52.338 53.050 -0.005 0.000 0.886 861 N CB 0.566 39.040 38.487 -0.021 0.000 1.406 861 N HN -0.249 nan 8.380 nan 0.000 0.514 862 I N 0.695 121.235 120.570 -0.051 0.000 2.127 862 I HA -0.289 3.870 4.170 -0.018 0.000 0.241 862 I C 2.779 178.867 176.117 -0.048 0.000 1.075 862 I CA 2.173 63.435 61.300 -0.064 0.000 1.334 862 I CB -0.587 37.288 38.000 -0.208 0.000 1.040 862 I HN 0.817 nan 8.210 nan 0.000 0.405 863 A N 0.530 123.307 122.820 -0.071 0.000 1.954 863 A HA -0.367 3.942 4.320 -0.018 0.000 0.222 863 A C 2.189 179.764 177.584 -0.014 0.000 1.199 863 A CA 2.603 54.610 52.037 -0.050 0.000 0.657 863 A CB -0.816 18.155 19.000 -0.048 0.000 0.823 863 A HN 0.555 nan 8.150 nan 0.000 0.463 864 E N -0.878 119.325 120.200 0.005 0.000 2.274 864 E HA -0.090 4.249 4.350 -0.018 0.000 0.194 864 E C 1.606 178.238 176.600 0.053 0.000 0.996 864 E CA 0.551 56.969 56.400 0.030 0.000 0.840 864 E CB -0.254 29.467 29.700 0.036 0.000 0.772 864 E HN 0.348 nan 8.360 nan 0.000 0.491 865 L N 0.684 121.939 121.223 0.052 0.000 2.046 865 L HA -0.039 4.290 4.340 -0.018 0.000 0.208 865 L C 2.337 179.262 176.870 0.092 0.000 1.077 865 L CA 1.958 56.850 54.840 0.086 0.000 0.747 865 L CB -1.575 40.537 42.059 0.088 0.000 0.896 865 L HN 0.312 nan 8.230 nan 0.000 0.432 866 A N -0.656 122.183 122.820 0.030 0.000 1.958 866 A HA -0.244 4.065 4.320 -0.018 0.000 0.221 866 A C 2.328 179.967 177.584 0.092 0.000 1.178 866 A CA 2.086 54.115 52.037 -0.013 0.000 0.642 866 A CB -0.818 18.145 19.000 -0.062 0.000 0.816 866 A HN 0.448 nan 8.150 nan 0.000 0.453 867 A N -1.278 121.597 122.820 0.091 0.000 2.167 867 A HA 0.429 4.738 4.320 -0.018 0.000 0.214 867 A C 0.844 178.511 177.584 0.139 0.000 1.151 867 A CA 0.095 52.194 52.037 0.104 0.000 0.735 867 A CB -0.358 18.682 19.000 0.066 0.000 0.802 867 A HN 0.442 nan 8.150 nan 0.000 0.467 868 L N -0.602 120.726 121.223 0.175 0.000 2.379 868 L HA 0.402 4.731 4.340 -0.018 0.000 0.269 868 L C 0.773 177.784 176.870 0.236 0.000 1.084 868 L CA -0.456 54.490 54.840 0.176 0.000 0.802 868 L CB 1.404 43.560 42.059 0.162 0.000 1.175 868 L HN 0.016 nan 8.230 nan 0.000 0.448 869 S N -0.298 115.483 115.700 0.134 0.000 2.645 869 S HA 0.084 4.543 4.470 -0.018 0.000 0.266 869 S C 0.779 175.332 174.600 -0.079 0.000 1.258 869 S CA -0.374 57.853 58.200 0.044 0.000 0.990 869 S CB 1.425 64.607 63.200 -0.030 0.000 0.967 869 S HN 0.726 nan 8.310 nan 0.000 0.556 870 Q N 0.480 120.009 119.800 -0.451 0.000 2.050 870 Q HA -0.150 4.179 4.340 -0.018 0.000 0.202 870 Q C 0.965 176.853 176.000 -0.187 0.000 0.980 870 Q CA 1.738 57.244 55.803 -0.494 0.000 0.840 870 Q CB -0.109 28.178 28.738 -0.752 0.000 0.898 870 Q HN 0.650 nan 8.270 nan 0.000 0.424 871 D N 0.466 120.773 120.400 -0.154 0.000 2.123 871 D HA -0.186 4.443 4.640 -0.018 0.000 0.196 871 D C 1.585 177.867 176.300 -0.029 0.000 0.992 871 D CA 1.497 55.451 54.000 -0.076 0.000 0.833 871 D CB -0.121 40.638 40.800 -0.068 0.000 0.954 871 D HN 0.480 nan 8.370 nan 0.000 0.455 872 E N 0.215 120.407 120.200 -0.013 0.000 2.265 872 E HA -0.086 4.253 4.350 -0.018 0.000 0.196 872 E C 2.258 178.890 176.600 0.053 0.000 0.996 872 E CA 0.285 56.700 56.400 0.026 0.000 0.832 872 E CB 0.028 29.753 29.700 0.041 0.000 0.756 872 E HN 0.305 nan 8.360 nan 0.000 0.491 873 L N 0.710 121.963 121.223 0.050 0.000 2.127 873 L HA -0.084 4.245 4.340 -0.018 0.000 0.203 873 L C 2.397 179.301 176.870 0.056 0.000 1.080 873 L CA 1.014 55.901 54.840 0.079 0.000 0.768 873 L CB -0.335 41.794 42.059 0.117 0.000 0.924 873 L HN 0.147 nan 8.230 nan 0.000 0.444 874 T N -0.565 114.003 114.554 0.024 0.000 2.607 874 T HA -0.275 4.064 4.350 -0.018 0.000 0.267 874 T C 2.062 176.779 174.700 0.029 0.000 1.049 874 T CA 2.034 64.144 62.100 0.016 0.000 1.162 874 T CB -0.465 68.398 68.868 -0.008 0.000 0.863 874 T HN 0.487 nan 8.240 nan 0.000 0.424 875 S N 1.646 117.364 115.700 0.029 0.000 2.365 875 S HA -0.136 4.323 4.470 -0.018 0.000 0.225 875 S C 2.113 176.759 174.600 0.078 0.000 1.039 875 S CA 1.382 59.608 58.200 0.042 0.000 1.033 875 S CB -0.884 62.335 63.200 0.032 0.000 0.887 875 S HN 0.535 nan 8.310 nan 0.000 0.447 876 I N 0.576 121.208 120.570 0.103 0.000 2.567 876 I HA -0.079 4.080 4.170 -0.018 0.000 0.257 876 I C 1.803 177.967 176.117 0.078 0.000 1.184 876 I CA 1.134 62.525 61.300 0.151 0.000 1.451 876 I CB -0.260 37.839 38.000 0.165 0.000 1.089 876 I HN 0.353 nan 8.210 nan 0.000 0.441 877 L N -0.591 120.665 121.223 0.054 0.000 2.701 877 L HA 0.312 4.641 4.340 -0.018 0.000 0.238 877 L C 1.747 178.631 176.870 0.024 0.000 1.106 877 L CA 0.480 55.338 54.840 0.029 0.000 0.898 877 L CB 0.131 42.207 42.059 0.029 0.000 1.188 877 L HN 0.323 nan 8.230 nan 0.000 0.508 878 G N 0.900 109.719 108.800 0.031 0.000 2.205 878 G HA2 -0.353 3.596 3.960 -0.018 0.000 0.269 878 G HA3 -0.353 3.596 3.960 -0.018 0.000 0.269 878 G C 0.300 175.209 174.900 0.014 0.000 0.977 878 G CA 0.616 45.730 45.100 0.023 0.000 0.652 878 G HN 0.376 nan 8.290 nan 0.000 0.539 879 N N 0.113 118.821 118.700 0.014 0.000 2.479 879 N HA 0.614 5.343 4.740 -0.018 0.000 0.261 879 N C 1.192 176.708 175.510 0.010 0.000 0.979 879 N CA 0.430 53.485 53.050 0.009 0.000 0.930 879 N CB 1.246 39.737 38.487 0.007 0.000 1.172 879 N HN 0.284 nan 8.380 nan 0.000 0.499 880 A N 3.267 126.089 122.820 0.004 0.000 1.972 880 A HA -0.023 4.286 4.320 -0.018 0.000 0.219 880 A C 1.839 179.424 177.584 0.001 0.000 1.169 880 A CA 1.905 53.941 52.037 -0.003 0.000 0.635 880 A CB -0.275 18.720 19.000 -0.009 0.000 0.810 880 A HN 0.678 nan 8.150 nan 0.000 0.446 881 A N -0.440 122.384 122.820 0.006 0.000 1.984 881 A HA -0.009 4.300 4.320 -0.018 0.000 0.214 881 A C 1.830 179.426 177.584 0.021 0.000 1.173 881 A CA 1.205 53.249 52.037 0.012 0.000 0.673 881 A CB -0.413 18.591 19.000 0.007 0.000 0.830 881 A HN 0.467 nan 8.150 nan 0.000 0.453 882 N N 1.024 119.735 118.700 0.018 0.000 2.149 882 N HA -0.126 4.603 4.740 -0.018 0.000 0.188 882 N C 1.798 177.336 175.510 0.046 0.000 1.019 882 N CA 1.602 54.665 53.050 0.022 0.000 0.857 882 N CB -0.442 38.054 38.487 0.014 0.000 0.997 882 N HN 0.454 nan 8.380 nan 0.000 0.426 883 A N 0.837 123.685 122.820 0.047 0.000 1.930 883 A HA -0.119 4.190 4.320 -0.018 0.000 0.217 883 A C 2.142 179.790 177.584 0.105 0.000 1.175 883 A CA 1.148 53.228 52.037 0.071 0.000 0.627 883 A CB -0.370 18.651 19.000 0.035 0.000 0.815 883 A HN 0.161 nan 8.150 nan 0.000 0.443 884 K N -0.800 119.642 120.400 0.070 0.000 2.032 884 K HA -0.183 4.126 4.320 -0.018 0.000 0.209 884 K C 2.219 178.907 176.600 0.148 0.000 1.048 884 K CA 1.539 57.882 56.287 0.094 0.000 0.927 884 K CB -0.139 32.391 32.500 0.050 0.000 0.712 884 K HN 0.411 nan 8.250 nan 0.000 0.441 885 Q N 0.413 120.276 119.800 0.105 0.000 2.124 885 Q HA -0.155 4.174 4.340 -0.018 0.000 0.202 885 Q C 2.123 178.211 176.000 0.146 0.000 0.977 885 Q CA 1.052 56.913 55.803 0.097 0.000 0.850 885 Q CB -0.187 28.571 28.738 0.034 0.000 0.901 885 Q HN 0.290 nan 8.270 nan 0.000 0.429 886 L N -1.050 120.271 121.223 0.162 0.000 2.249 886 L HA -0.039 4.290 4.340 -0.018 0.000 0.207 886 L C 2.218 179.268 176.870 0.300 0.000 1.090 886 L CA 1.102 56.062 54.840 0.200 0.000 0.802 886 L CB -0.457 41.691 42.059 0.148 0.000 0.947 886 L HN 0.071 nan 8.230 nan 0.000 0.453 887 Y N 0.466 120.869 120.300 0.172 0.000 2.200 887 Y HA -0.220 4.322 4.550 -0.013 0.000 0.290 887 Y C 2.093 178.150 175.900 0.261 0.000 1.137 887 Y CA 2.027 60.250 58.100 0.206 0.000 1.163 887 Y CB -0.122 38.392 38.460 0.089 0.000 0.988 887 Y HN 0.299 nan 8.280 nan 0.000 0.518 888 D N -0.255 120.336 120.400 0.317 0.000 2.117 888 D HA -0.208 4.421 4.640 -0.018 0.000 0.198 888 D C 1.995 178.410 176.300 0.192 0.000 0.982 888 D CA 1.247 55.379 54.000 0.219 0.000 0.828 888 D CB -0.777 40.145 40.800 0.203 0.000 0.967 888 D HN 0.383 nan 8.370 nan 0.000 0.464 889 F N 1.475 121.460 119.950 0.058 0.000 2.120 889 F HA -0.172 4.352 4.527 -0.006 0.000 0.300 889 F C 2.131 177.934 175.800 0.006 0.000 1.095 889 F CA 1.170 59.192 58.000 0.037 0.000 1.249 889 F CB -0.237 38.786 39.000 0.039 0.000 0.995 889 F HN -0.103 nan 8.300 nan 0.000 0.480 890 I N -1.456 119.115 120.570 0.002 0.000 2.480 890 I HA -0.194 3.965 4.170 -0.018 0.000 0.251 890 I C 1.421 177.302 176.117 -0.394 0.000 1.124 890 I CA 0.864 62.028 61.300 -0.228 0.000 1.444 890 I CB -0.376 37.537 38.000 -0.145 0.000 1.098 890 I HN 0.047 nan 8.210 nan 0.000 0.428 891 H N -0.592 118.310 119.070 -0.280 0.000 2.551 891 H HA 0.156 4.702 4.556 -0.016 0.000 0.271 891 H C 0.354 175.594 175.328 -0.146 0.000 0.984 891 H CA 0.063 55.956 56.048 -0.259 0.000 1.164 891 H CB 0.095 29.601 29.762 -0.427 0.000 1.437 891 H HN 0.004 nan 8.280 nan 0.000 0.550 892 T N 0.380 114.907 114.554 -0.046 0.000 2.870 892 T HA 0.209 4.548 4.350 -0.018 0.000 0.300 892 T C 0.188 174.828 174.700 -0.100 0.000 0.989 892 T CA 0.021 62.077 62.100 -0.073 0.000 1.139 892 T CB 0.807 69.635 68.868 -0.066 0.000 0.920 892 T HN 0.140 nan 8.240 nan 0.000 0.537 893 S N 2.363 117.969 115.700 -0.156 0.000 2.500 893 S HA 0.674 5.133 4.470 -0.018 0.000 0.301 893 S C -0.948 173.499 174.600 -0.256 0.000 1.092 893 S CA -0.838 57.309 58.200 -0.089 0.000 1.030 893 S CB 0.233 63.416 63.200 -0.028 0.000 1.031 893 S HN 0.402 nan 8.310 nan 0.000 0.483 894 F N 2.488 122.420 119.950 -0.030 0.000 2.384 894 F HA 0.708 5.227 4.527 -0.014 0.000 0.338 894 F C 1.083 176.872 175.800 -0.018 0.000 1.103 894 F CA -0.539 57.449 58.000 -0.020 0.000 1.157 894 F CB 1.376 40.363 39.000 -0.021 0.000 1.167 894 F HN 0.733 nan 8.300 nan 0.000 0.529 895 A N 1.055 123.954 122.820 0.131 0.000 2.319 895 A HA 0.093 4.402 4.320 -0.018 0.000 0.223 895 A C 0.539 178.149 177.584 0.043 0.000 2.870 895 A CA -0.060 52.019 52.037 0.070 0.000 1.703 895 A CB -1.159 17.867 19.000 0.043 0.000 0.223 895 A HN 0.733 nan 8.150 nan 0.000 0.656 896 E N 0.030 120.261 120.200 0.053 0.000 3.515 896 E HA 0.344 4.683 4.350 -0.018 0.000 0.347 896 E C 1.383 178.005 176.600 0.037 0.000 0.651 896 E CA 0.911 57.330 56.400 0.032 0.000 1.581 896 E CB -0.939 28.776 29.700 0.025 0.000 2.413 896 E HN 1.317 nan 8.360 nan 0.000 0.520 897 V N -0.373 119.566 119.914 0.042 0.000 2.055 897 V HA -0.342 3.767 4.120 -0.018 0.000 0.094 897 V C 1.012 177.120 176.094 0.023 0.000 0.455 897 V CA 1.061 63.382 62.300 0.035 0.000 1.372 897 V CB -3.305 28.541 31.823 0.039 0.000 1.621 897 V HN 0.865 nan 8.190 nan 0.000 0.901 898 V N 0.000 119.925 119.914 0.019 0.000 0.000 898 V HA 0.000 4.109 4.120 -0.018 0.000 0.000 898 V CA 0.000 62.308 62.300 0.013 0.000 0.000 898 V CB 0.000 31.829 31.823 0.010 0.000 0.000 898 V HN 0.000 nan 8.190 nan 0.000 0.000