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 2ek1_1_C DATA FIRST_RESID 875 DATA SEQUENCE PTVIKVQNXP FTVSIDEILD FFYGYQVIPG SVCLKYNEKG XPTGEAXVAF DATA SEQUENCE ESRDEATAAV IDLNDRPIGS RKVKLSGPS 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 875 P HA 0.000 nan 4.420 nan 0.000 0.216 875 P C 0.000 177.327 177.300 0.045 0.000 1.155 875 P CA 0.000 63.121 63.100 0.035 0.000 0.800 875 P CB 0.000 31.708 31.700 0.014 0.000 0.726 876 T N 1.099 115.701 114.554 0.080 0.000 2.770 876 T HA 0.487 4.837 4.350 0.000 0.000 0.283 876 T C -0.172 174.604 174.700 0.126 0.000 0.988 876 T CA -0.323 61.826 62.100 0.081 0.000 0.957 876 T CB 0.967 69.874 68.868 0.065 0.000 0.930 876 T HN 0.136 nan 8.240 nan 0.000 0.443 877 V N 7.755 127.715 119.914 0.076 0.000 2.546 877 V HA 0.481 4.601 4.120 0.000 0.000 0.284 877 V C 0.653 176.796 176.094 0.081 0.000 1.050 877 V CA -0.549 61.792 62.300 0.068 0.000 0.981 877 V CB 0.590 32.429 31.823 0.027 0.000 0.990 877 V HN 0.876 nan 8.190 nan 0.000 0.474 878 I N 1.658 122.291 120.570 0.104 0.000 3.023 878 I HA 0.738 4.908 4.170 0.000 0.000 0.312 878 I C -0.462 175.694 176.117 0.065 0.000 1.056 878 I CA -1.173 60.182 61.300 0.092 0.000 1.033 878 I CB 1.945 40.025 38.000 0.135 0.000 1.233 878 I HN 0.532 nan 8.210 nan 0.000 0.462 879 K N 2.631 123.066 120.400 0.059 0.000 2.182 879 K HA 0.692 5.012 4.320 0.000 0.000 0.262 879 K C -1.716 174.919 176.600 0.058 0.000 0.957 879 K CA -0.584 55.729 56.287 0.044 0.000 0.842 879 K CB 1.844 34.360 32.500 0.027 0.000 1.099 879 K HN 0.611 nan 8.250 nan 0.000 0.438 880 V N 4.358 124.296 119.914 0.040 0.000 2.487 880 V HA 0.366 4.486 4.120 0.000 0.000 0.298 880 V C -0.663 175.418 176.094 -0.023 0.000 1.028 880 V CA -0.747 61.567 62.300 0.024 0.000 0.860 880 V CB 1.513 33.354 31.823 0.031 0.000 0.991 880 V HN 0.882 nan 8.190 nan 0.000 0.427 881 Q N 2.353 122.131 119.800 -0.036 0.000 2.528 881 Q HA 0.575 4.915 4.340 0.000 0.000 0.289 881 Q C -0.384 175.582 176.000 -0.056 0.000 1.091 881 Q CA -0.883 54.896 55.803 -0.041 0.000 0.797 881 Q CB 2.197 30.923 28.738 -0.021 0.000 1.466 881 Q HN 0.806 nan 8.270 nan 0.000 0.436 885 F N 1.955 121.879 119.950 -0.043 0.000 2.064 885 F HA -0.298 4.229 4.527 -0.000 0.000 0.292 885 F C 2.156 177.936 175.800 -0.033 0.000 1.107 885 F CA 2.897 60.874 58.000 -0.039 0.000 1.243 885 F CB -1.020 37.967 39.000 -0.022 0.000 0.949 885 F HN 0.528 nan 8.300 nan 0.000 0.506 886 T N 0.753 115.276 114.554 -0.051 0.000 3.252 886 T HA 0.079 4.429 4.350 0.000 0.000 0.250 886 T C 0.537 175.185 174.700 -0.085 0.000 1.123 886 T CA 0.216 62.249 62.100 -0.112 0.000 1.006 886 T CB -1.023 67.867 68.868 0.037 0.000 0.992 886 T HN 0.070 nan 8.240 nan 0.000 0.547 887 V N 2.909 122.771 119.914 -0.086 0.000 2.763 887 V HA 0.373 4.493 4.120 0.000 0.000 0.306 887 V C 0.425 176.481 176.094 -0.062 0.000 1.059 887 V CA 0.130 62.392 62.300 -0.063 0.000 1.138 887 V CB 0.915 32.693 31.823 -0.075 0.000 0.940 887 V HN 0.686 nan 8.190 nan 0.000 0.489 888 S N 6.628 122.308 115.700 -0.034 0.000 2.718 888 S HA 0.493 4.963 4.470 0.000 0.000 0.300 888 S C 0.935 175.532 174.600 -0.006 0.000 1.117 888 S CA -0.895 57.292 58.200 -0.021 0.000 1.002 888 S CB 1.418 64.612 63.200 -0.010 0.000 1.092 888 S HN 0.520 nan 8.310 nan 0.000 0.542 889 I N 1.134 121.707 120.570 0.004 0.000 2.286 889 I HA -0.138 4.032 4.170 0.000 0.000 0.248 889 I C 1.713 177.852 176.117 0.036 0.000 1.115 889 I CA 1.447 62.759 61.300 0.020 0.000 1.392 889 I CB -1.817 36.194 38.000 0.019 0.000 1.065 889 I HN 0.709 nan 8.210 nan 0.000 0.418 890 D N 0.775 121.192 120.400 0.027 0.000 2.144 890 D HA -0.167 4.473 4.640 0.000 0.000 0.199 890 D C 2.152 178.481 176.300 0.048 0.000 0.984 890 D CA 1.004 55.024 54.000 0.034 0.000 0.834 890 D CB 0.014 40.824 40.800 0.017 0.000 0.955 890 D HN 0.413 nan 8.370 nan 0.000 0.465 891 E N -0.056 120.167 120.200 0.038 0.000 2.106 891 E HA -0.119 4.232 4.350 0.000 0.000 0.192 891 E C 2.080 178.728 176.600 0.080 0.000 0.984 891 E CA 0.495 56.924 56.400 0.048 0.000 0.806 891 E CB 0.053 29.765 29.700 0.021 0.000 0.750 891 E HN 0.375 nan 8.360 nan 0.000 0.458 892 I N 0.988 121.602 120.570 0.073 0.000 2.202 892 I HA -0.258 3.912 4.170 0.000 0.000 0.242 892 I C 2.340 178.617 176.117 0.267 0.000 1.091 892 I CA 0.848 62.216 61.300 0.113 0.000 1.368 892 I CB -0.103 37.963 38.000 0.110 0.000 1.058 892 I HN 0.123 nan 8.210 nan 0.000 0.410 893 L N 0.294 121.648 121.223 0.219 0.000 2.079 893 L HA -0.277 4.063 4.340 0.000 0.000 0.210 893 L C 2.095 179.147 176.870 0.304 0.000 1.081 893 L CA 1.874 56.873 54.840 0.266 0.000 0.752 893 L CB -0.644 41.508 42.059 0.156 0.000 0.896 893 L HN 0.350 nan 8.230 nan 0.000 0.433 894 D N -0.415 120.106 120.400 0.202 0.000 2.194 894 D HA -0.237 4.404 4.640 0.000 0.000 0.204 894 D C 2.053 178.467 176.300 0.191 0.000 0.964 894 D CA 0.509 54.602 54.000 0.156 0.000 0.846 894 D CB -0.014 40.821 40.800 0.059 0.000 0.962 894 D HN 0.226 nan 8.370 nan 0.000 0.490 895 F N -0.205 119.732 119.950 -0.022 0.000 2.202 895 F HA -0.098 4.429 4.527 -0.000 0.000 0.301 895 F C 0.974 176.645 175.800 -0.215 0.000 1.082 895 F CA 1.079 58.966 58.000 -0.189 0.000 1.313 895 F CB -0.088 38.673 39.000 -0.398 0.000 1.024 895 F HN -0.068 nan 8.300 nan 0.000 0.495 896 F N -0.661 119.523 119.950 0.389 0.000 2.692 896 F HA 0.129 4.656 4.527 0.000 0.000 0.303 896 F C 0.068 176.124 175.800 0.427 0.000 1.114 896 F CA -0.667 57.555 58.000 0.371 0.000 1.361 896 F CB -1.374 37.855 39.000 0.382 0.000 1.063 896 F HN -0.159 nan 8.300 nan 0.000 0.550 897 Y N 1.038 121.516 120.300 0.296 0.000 2.632 897 Y HA 0.354 4.904 4.550 0.000 0.000 0.329 897 Y C 1.245 177.276 175.900 0.218 0.000 1.174 897 Y CA 0.649 58.883 58.100 0.224 0.000 1.469 897 Y CB 0.399 38.926 38.460 0.111 0.000 1.242 897 Y HN 0.341 nan 8.280 nan 0.000 0.540 898 G N 3.373 111.880 108.800 -0.488 0.000 2.184 898 G HA2 -0.241 3.719 3.960 0.000 0.000 0.206 898 G HA3 -0.241 3.719 3.960 0.000 0.000 0.206 898 G C -0.605 173.923 174.900 -0.621 0.000 0.995 898 G CA -0.123 44.615 45.100 -0.603 0.000 0.651 898 G HN 0.604 nan 8.290 nan 0.000 0.511 899 Y N 0.020 120.341 120.300 0.036 0.000 2.549 899 Y HA 0.620 5.170 4.550 -0.000 0.000 0.339 899 Y C 0.801 176.812 175.900 0.183 0.000 1.053 899 Y CA -0.875 57.308 58.100 0.140 0.000 1.105 899 Y CB 1.367 39.994 38.460 0.278 0.000 1.258 899 Y HN 0.034 nan 8.280 nan 0.000 0.478 900 Q N 1.447 121.439 119.800 0.319 0.000 3.247 900 Q HA 0.232 4.572 4.340 0.000 0.000 0.326 900 Q C -0.541 175.596 176.000 0.228 0.000 1.402 900 Q CA -0.406 55.527 55.803 0.215 0.000 0.994 900 Q CB 0.575 29.392 28.738 0.131 0.000 1.647 900 Q HN 0.417 nan 8.270 nan 0.000 0.523 901 V N 2.050 122.024 119.914 0.100 0.000 2.585 901 V HA 0.094 4.214 4.120 0.000 0.000 0.296 901 V C 0.164 176.126 176.094 -0.221 0.000 1.035 901 V CA -0.160 61.879 62.300 -0.436 0.000 1.084 901 V CB 0.293 31.843 31.823 -0.454 0.000 0.953 901 V HN 0.532 nan 8.190 nan 0.000 0.483 902 I N 10.530 130.945 120.570 -0.258 0.000 2.581 902 I HA 0.174 4.344 4.170 0.000 0.000 0.285 902 I C -0.612 175.436 176.117 -0.115 0.000 1.129 902 I CA -1.153 60.071 61.300 -0.128 0.000 1.397 902 I CB 0.965 38.900 38.000 -0.108 0.000 1.399 902 I HN 0.621 nan 8.210 nan 0.000 0.537 903 P HA -0.174 nan 4.420 nan 0.000 0.217 903 P C 0.983 178.266 177.300 -0.028 0.000 1.148 903 P CA 1.435 64.520 63.100 -0.025 0.000 0.834 903 P CB 0.236 31.938 31.700 0.003 0.000 0.783 904 G N -0.540 108.240 108.800 -0.033 0.000 3.805 904 G HA2 0.142 4.102 3.960 0.000 0.000 0.290 904 G HA3 0.142 4.102 3.960 0.000 0.000 0.290 904 G C 0.950 175.827 174.900 -0.038 0.000 1.077 904 G CA 0.228 45.312 45.100 -0.025 0.000 0.852 904 G HN 0.383 nan 8.290 nan 0.000 0.531 905 S N -0.772 114.888 115.700 -0.066 0.000 2.540 905 S HA 0.223 4.693 4.470 0.000 0.000 0.218 905 S C 0.625 175.181 174.600 -0.074 0.000 0.977 905 S CA -0.263 57.892 58.200 -0.075 0.000 0.918 905 S CB 0.477 63.608 63.200 -0.114 0.000 0.806 905 S HN -0.042 nan 8.310 nan 0.000 0.496 906 V N 3.095 122.973 119.914 -0.061 0.000 2.572 906 V HA 0.304 4.425 4.120 0.000 0.000 0.291 906 V C 0.772 176.857 176.094 -0.015 0.000 1.039 906 V CA -0.775 61.500 62.300 -0.041 0.000 1.055 906 V CB -0.086 31.729 31.823 -0.014 0.000 0.969 906 V HN 0.765 nan 8.190 nan 0.000 0.482 907 C N 5.861 125.155 119.300 -0.009 0.000 2.498 907 C HA 0.804 5.264 4.460 0.000 0.000 0.316 907 C C -0.899 174.097 174.990 0.009 0.000 1.209 907 C CA -1.133 57.894 59.018 0.015 0.000 1.518 907 C CB 0.710 28.462 27.740 0.019 0.000 2.147 907 C HN 0.590 nan 8.230 nan 0.000 0.483 908 L N 3.558 124.799 121.223 0.030 0.000 2.307 908 L HA 0.520 4.860 4.340 0.000 0.000 0.282 908 L C 0.472 177.284 176.870 -0.096 0.000 1.051 908 L CA -0.004 54.797 54.840 -0.066 0.000 0.804 908 L CB 1.055 43.046 42.059 -0.112 0.000 1.197 908 L HN 0.759 nan 8.230 nan 0.000 0.431 909 K N 3.262 123.550 120.400 -0.185 0.000 2.218 909 K HA 0.434 4.754 4.320 0.000 0.000 0.276 909 K C -1.360 175.009 176.600 -0.385 0.000 1.022 909 K CA -0.315 55.891 56.287 -0.136 0.000 0.946 909 K CB 0.877 33.330 32.500 -0.079 0.000 1.000 909 K HN 0.304 nan 8.250 nan 0.000 0.468 910 Y N 1.060 121.357 120.300 -0.005 0.000 2.499 910 Y HA 0.136 4.686 4.550 0.000 0.000 0.347 910 Y C 0.336 176.242 175.900 0.010 0.000 0.987 910 Y CA -1.200 56.900 58.100 -0.000 0.000 1.044 910 Y CB 1.437 39.893 38.460 -0.007 0.000 1.245 910 Y HN 0.695 nan 8.280 nan 0.000 0.461 911 N N -0.238 118.549 118.700 0.145 0.000 2.364 911 N HA 0.087 4.827 4.740 0.000 0.000 0.264 911 N C 0.565 176.136 175.510 0.101 0.000 1.263 911 N CA -0.350 52.758 53.050 0.097 0.000 0.959 911 N CB 0.305 38.834 38.487 0.072 0.000 1.204 911 N HN 0.751 nan 8.380 nan 0.000 0.550 912 E N -0.981 119.259 120.200 0.066 0.000 2.267 912 E HA -0.188 4.162 4.350 0.000 0.000 0.197 912 E C 0.622 177.253 176.600 0.052 0.000 0.998 912 E CA 0.914 57.345 56.400 0.052 0.000 0.830 912 E CB -0.229 29.492 29.700 0.035 0.000 0.751 912 E HN 0.405 nan 8.360 nan 0.000 0.491 913 K N 0.980 121.418 120.400 0.063 0.000 2.525 913 K HA 0.112 4.432 4.320 0.000 0.000 0.192 913 K C 0.961 177.606 176.600 0.074 0.000 1.029 913 K CA 0.795 57.118 56.287 0.061 0.000 1.029 913 K CB 0.176 32.714 32.500 0.064 0.000 0.814 913 K HN 0.311 nan 8.250 nan 0.000 0.503 917 T N -3.163 111.270 114.554 -0.202 0.000 3.086 917 T HA 0.422 4.772 4.350 0.000 0.000 0.250 917 T C 1.213 175.886 174.700 -0.046 0.000 1.074 917 T CA 1.023 63.089 62.100 -0.057 0.000 0.988 917 T CB -0.254 68.580 68.868 -0.057 0.000 0.988 917 T HN 1.257 nan 8.240 nan 0.000 0.530 918 G N 1.015 109.757 108.800 -0.096 0.000 2.157 918 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 918 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 918 G C -0.309 174.540 174.900 -0.085 0.000 0.979 918 G CA 0.067 45.124 45.100 -0.071 0.000 0.650 918 G HN 0.660 nan 8.290 nan 0.000 0.529 919 E N -0.235 119.905 120.200 -0.101 0.000 2.221 919 E HA 0.792 5.142 4.350 0.000 0.000 0.268 919 E C 0.185 176.733 176.600 -0.086 0.000 0.933 919 E CA -0.204 56.150 56.400 -0.076 0.000 0.809 919 E CB 2.130 31.799 29.700 -0.052 0.000 1.190 919 E HN 0.862 nan 8.360 nan 0.000 0.406 923 A N 2.136 124.711 122.820 -0.408 0.000 2.430 923 A HA 1.055 5.376 4.320 0.000 0.000 0.300 923 A C -1.570 175.641 177.584 -0.620 0.000 1.124 923 A CA -0.527 51.331 52.037 -0.298 0.000 0.766 923 A CB 1.659 20.590 19.000 -0.116 0.000 1.328 923 A HN 0.742 nan 8.150 nan 0.000 0.424 924 F N -0.548 119.353 119.950 -0.081 0.000 2.620 924 F HA 0.428 4.955 4.527 0.001 0.000 0.320 924 F C 1.317 177.101 175.800 -0.027 0.000 1.069 924 F CA -0.717 57.251 58.000 -0.055 0.000 0.953 924 F CB 1.566 40.534 39.000 -0.053 0.000 1.322 924 F HN 0.632 nan 8.300 nan 0.000 0.479 925 E N 0.408 120.713 120.200 0.176 0.000 2.160 925 E HA -0.093 4.257 4.350 0.000 0.000 0.195 925 E C 0.328 176.981 176.600 0.088 0.000 0.991 925 E CA 1.223 57.681 56.400 0.096 0.000 0.810 925 E CB -0.206 29.541 29.700 0.079 0.000 0.742 925 E HN 0.522 nan 8.360 nan 0.000 0.466 926 S N -1.518 114.249 115.700 0.112 0.000 2.607 926 S HA 0.481 4.951 4.470 0.000 0.000 0.273 926 S C 0.388 175.016 174.600 0.047 0.000 1.148 926 S CA -0.894 57.344 58.200 0.064 0.000 0.833 926 S CB 2.662 65.885 63.200 0.037 0.000 1.130 926 S HN -0.023 nan 8.310 nan 0.000 0.470 927 R N 0.377 120.890 120.500 0.021 0.000 2.120 927 R HA -0.100 4.240 4.340 0.000 0.000 0.234 927 R C 0.890 177.169 176.300 -0.036 0.000 1.123 927 R CA 2.010 58.108 56.100 -0.004 0.000 0.975 927 R CB -0.422 29.877 30.300 -0.001 0.000 0.866 927 R HN 0.750 nan 8.270 nan 0.000 0.446 928 D N 0.032 120.419 120.400 -0.023 0.000 2.183 928 D HA -0.121 4.519 4.640 0.000 0.000 0.203 928 D C 1.537 177.805 176.300 -0.054 0.000 0.969 928 D CA 0.849 54.830 54.000 -0.031 0.000 0.842 928 D CB 0.137 40.929 40.800 -0.013 0.000 0.957 928 D HN 0.263 nan 8.370 nan 0.000 0.484 929 E N 0.907 121.074 120.200 -0.054 0.000 2.112 929 E HA -0.032 4.318 4.350 0.000 0.000 0.190 929 E C 2.116 178.445 176.600 -0.451 0.000 0.979 929 E CA 0.347 56.693 56.400 -0.090 0.000 0.814 929 E CB -0.186 29.551 29.700 0.061 0.000 0.762 929 E HN 0.146 nan 8.360 nan 0.000 0.460 930 A N 0.930 123.439 122.820 -0.517 0.000 1.883 930 A HA -0.192 4.128 4.320 0.000 0.000 0.217 930 A C 2.454 179.747 177.584 -0.485 0.000 1.186 930 A CA 2.362 53.928 52.037 -0.785 0.000 0.624 930 A CB -1.018 17.853 19.000 -0.215 0.000 0.822 930 A HN 0.267 nan 8.150 nan 0.000 0.444 931 T N 0.267 114.674 114.554 -0.245 0.000 2.746 931 T HA 0.025 4.375 4.350 0.000 0.000 0.267 931 T C 2.179 176.801 174.700 -0.130 0.000 1.039 931 T CA 1.529 63.543 62.100 -0.142 0.000 1.142 931 T CB -0.443 68.379 68.868 -0.076 0.000 0.866 931 T HN 0.601 nan 8.240 nan 0.000 0.444 932 A N 1.361 124.115 122.820 -0.110 0.000 1.969 932 A HA 0.270 4.590 4.320 0.000 0.000 0.218 932 A C 2.628 180.145 177.584 -0.112 0.000 1.169 932 A CA 1.590 53.620 52.037 -0.013 0.000 0.635 932 A CB -0.993 18.084 19.000 0.128 0.000 0.810 932 A HN 0.497 nan 8.150 nan 0.000 0.445 933 A N -0.396 122.207 122.820 -0.362 0.000 1.877 933 A HA -0.014 4.306 4.320 0.000 0.000 0.216 933 A C 2.228 179.676 177.584 -0.227 0.000 1.186 933 A CA 1.815 53.473 52.037 -0.632 0.000 0.620 933 A CB -0.998 17.574 19.000 -0.714 0.000 0.822 933 A HN 0.371 nan 8.150 nan 0.000 0.443 934 V N 0.443 120.262 119.914 -0.158 0.000 2.295 934 V HA -0.292 3.828 4.120 0.000 0.000 0.246 934 V C 2.459 178.537 176.094 -0.027 0.000 1.049 934 V CA 2.121 64.400 62.300 -0.035 0.000 1.024 934 V CB -0.735 31.065 31.823 -0.039 0.000 0.648 934 V HN 0.568 nan 8.190 nan 0.000 0.447 935 I N 0.452 120.993 120.570 -0.047 0.000 2.142 935 I HA -0.235 3.935 4.170 0.000 0.000 0.240 935 I C 2.196 178.303 176.117 -0.016 0.000 1.078 935 I CA 1.876 63.163 61.300 -0.022 0.000 1.343 935 I CB -0.572 37.419 38.000 -0.015 0.000 1.046 935 I HN 0.370 nan 8.210 nan 0.000 0.405 936 D N 0.502 120.883 120.400 -0.032 0.000 2.249 936 D HA -0.011 4.629 4.640 0.000 0.000 0.205 936 D C 2.098 178.366 176.300 -0.052 0.000 0.962 936 D CA 1.044 55.035 54.000 -0.015 0.000 0.860 936 D CB 0.027 40.861 40.800 0.058 0.000 0.955 936 D HN 0.345 nan 8.370 nan 0.000 0.505 937 L N 0.067 121.238 121.223 -0.086 0.000 2.616 937 L HA 0.119 4.459 4.340 0.000 0.000 0.229 937 L C 0.671 177.595 176.870 0.090 0.000 1.110 937 L CA -0.374 54.420 54.840 -0.077 0.000 0.884 937 L CB -0.106 41.852 42.059 -0.168 0.000 1.115 937 L HN -0.154 nan 8.230 nan 0.000 0.481 938 N N 0.554 119.301 118.700 0.079 0.000 2.407 938 N HA -0.108 4.632 4.740 0.000 0.000 0.250 938 N C 0.575 176.133 175.510 0.080 0.000 1.236 938 N CA 0.887 53.993 53.050 0.094 0.000 0.879 938 N CB 0.351 38.871 38.487 0.055 0.000 1.088 938 N HN 0.082 nan 8.380 nan 0.000 0.450 939 D N -0.621 119.831 120.400 0.086 0.000 2.653 939 D HA -0.195 4.445 4.640 0.000 0.000 0.184 939 D C -0.322 176.033 176.300 0.092 0.000 0.993 939 D CA 0.885 54.925 54.000 0.067 0.000 1.027 939 D CB -0.486 40.338 40.800 0.041 0.000 1.089 939 D HN 0.534 nan 8.370 nan 0.000 0.447 940 R N 0.861 121.445 120.500 0.140 0.000 2.811 940 R HA 0.318 4.658 4.340 0.000 0.000 0.265 940 R C -2.077 174.373 176.300 0.249 0.000 1.026 940 R CA -0.241 55.944 56.100 0.142 0.000 1.142 940 R CB 0.136 30.445 30.300 0.016 0.000 1.027 940 R HN 0.165 nan 8.270 nan 0.000 0.465 941 P HA 0.303 nan 4.420 nan 0.000 0.292 941 P C -0.188 177.228 177.300 0.193 0.000 1.300 941 P CA -0.357 62.834 63.100 0.151 0.000 0.900 941 P CB 1.552 33.297 31.700 0.075 0.000 1.139 942 I N 0.282 120.906 120.570 0.090 0.000 3.393 942 I HA 0.212 4.382 4.170 0.000 0.000 0.250 942 I C 1.714 177.855 176.117 0.040 0.000 1.122 942 I CA 0.848 62.185 61.300 0.062 0.000 1.484 942 I CB -0.005 37.960 38.000 -0.059 0.000 1.468 942 I HN 0.494 nan 8.210 nan 0.000 0.461 943 G N -1.281 107.531 108.800 0.020 0.000 2.727 943 G HA2 -0.033 3.928 3.960 0.000 0.000 0.212 943 G HA3 -0.033 3.928 3.960 0.000 0.000 0.212 943 G C 0.793 175.707 174.900 0.023 0.000 2.076 943 G CA 0.528 45.642 45.100 0.023 0.000 0.744 943 G HN 0.177 nan 8.290 nan 0.000 0.775 944 S N -0.060 115.651 115.700 0.018 0.000 2.568 944 S HA 0.371 4.841 4.470 0.000 0.000 0.232 944 S C 0.622 175.230 174.600 0.013 0.000 0.975 944 S CA -0.373 57.836 58.200 0.015 0.000 0.949 944 S CB -0.170 63.037 63.200 0.012 0.000 0.829 944 S HN 0.266 nan 8.310 nan 0.000 0.479 945 R N 2.306 122.812 120.500 0.011 0.000 2.514 945 R HA 0.347 4.687 4.340 0.000 0.000 0.301 945 R C -0.498 175.807 176.300 0.008 0.000 0.962 945 R CA -0.657 55.446 56.100 0.005 0.000 0.882 945 R CB 1.377 31.674 30.300 -0.004 0.000 1.143 945 R HN 0.286 nan 8.270 nan 0.000 0.452 946 K N 1.714 122.121 120.400 0.011 0.000 2.234 946 K HA 0.273 4.593 4.320 0.000 0.000 0.282 946 K C -0.515 176.086 176.600 0.003 0.000 1.039 946 K CA -0.600 55.702 56.287 0.025 0.000 0.928 946 K CB 1.367 33.883 32.500 0.027 0.000 1.039 946 K HN 0.145 nan 8.250 nan 0.000 0.470 947 V N 3.202 123.116 119.914 -0.001 0.000 2.546 947 V HA 0.139 4.259 4.120 0.000 0.000 0.284 947 V C -0.257 175.830 176.094 -0.011 0.000 1.050 947 V CA -0.636 61.623 62.300 -0.069 0.000 0.981 947 V CB 1.007 32.674 31.823 -0.261 0.000 0.990 947 V HN 0.694 nan 8.190 nan 0.000 0.474 948 K N 5.177 125.566 120.400 -0.017 0.000 2.213 948 K HA 0.644 4.964 4.320 0.000 0.000 0.270 948 K C -0.831 175.784 176.600 0.025 0.000 1.002 948 K CA -0.075 56.219 56.287 0.012 0.000 0.868 948 K CB 1.060 33.563 32.500 0.006 0.000 1.093 948 K HN 0.498 nan 8.250 nan 0.000 0.454 949 L N 1.401 122.659 121.223 0.058 0.000 2.334 949 L HA 0.618 4.958 4.340 0.000 0.000 0.273 949 L C -0.224 176.680 176.870 0.057 0.000 1.013 949 L CA -0.696 54.197 54.840 0.088 0.000 0.816 949 L CB 2.047 44.199 42.059 0.155 0.000 1.278 949 L HN 0.575 nan 8.230 nan 0.000 0.431 950 S N -0.020 115.712 115.700 0.052 0.000 2.618 950 S HA 0.916 5.386 4.470 0.000 0.000 0.277 950 S C -0.125 174.492 174.600 0.028 0.000 1.138 950 S CA -0.042 58.176 58.200 0.031 0.000 0.844 950 S CB 2.145 65.359 63.200 0.023 0.000 1.127 950 S HN 1.144 nan 8.310 nan 0.000 0.474 951 G N 1.689 110.498 108.800 0.015 0.000 2.627 951 G HA2 -0.063 3.898 3.960 0.000 0.000 0.214 951 G HA3 -0.063 3.898 3.960 0.000 0.000 0.214 951 G C -3.255 171.641 174.900 -0.006 0.000 1.331 951 G CA -0.663 44.442 45.100 0.010 0.000 0.891 951 G HN 0.623 nan 8.290 nan 0.000 0.539 952 P HA 0.520 nan 4.420 nan 0.000 0.275 952 P C 0.492 177.795 177.300 0.006 0.000 1.266 952 P CA 1.240 64.342 63.100 0.003 0.000 0.793 952 P CB 1.297 32.996 31.700 -0.003 0.000 1.074 953 S N 0.000 115.707 115.700 0.012 0.000 2.498 953 S HA 0.000 4.470 4.470 0.000 0.000 0.327 953 S CA 0.000 58.206 58.200 0.011 0.000 1.107 953 S CB 0.000 63.204 63.200 0.006 0.000 0.593 953 S HN 0.000 nan 8.310 nan 0.000 0.517