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 3hil_1_A DATA FIRST_RESID 902 DATA SEQUENCE GIPYRTVSEW LESIRMKRYI LHFHSAGLDT MECVLELTAE DLTQMGITLP DATA SEQUENCE GHQKRILCSI QGF 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 902 G HA2 0.000 nan 3.960 nan 0.000 0.244 902 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 902 G C 0.000 174.821 174.900 -0.131 0.000 0.946 902 G CA 0.000 45.006 45.100 -0.157 0.000 0.502 903 I N 2.775 123.224 120.570 -0.200 0.000 3.015 903 I HA 0.042 4.223 4.170 0.017 0.000 0.309 903 I C -1.028 174.831 176.117 -0.430 0.000 1.229 903 I CA -0.402 60.642 61.300 -0.427 0.000 1.430 903 I CB 0.620 38.336 38.000 -0.474 0.000 1.347 903 I HN 0.287 nan 8.210 nan 0.000 0.544 904 P HA 0.053 nan 4.420 nan 0.000 0.253 904 P C -0.788 176.001 177.300 -0.851 0.000 1.260 904 P CA 0.588 63.305 63.100 -0.638 0.000 0.800 904 P CB 0.103 31.402 31.700 -0.669 0.000 1.162 905 Y N -1.962 118.185 120.300 -0.256 0.000 2.477 905 Y HA 0.349 4.906 4.550 0.012 0.000 0.347 905 Y C 1.576 177.390 175.900 -0.142 0.000 0.981 905 Y CA -0.880 57.137 58.100 -0.138 0.000 1.033 905 Y CB 1.569 39.998 38.460 -0.051 0.000 1.245 905 Y HN -0.497 nan 8.280 nan 0.000 0.455 906 R N -0.598 119.952 120.500 0.083 0.000 2.175 906 R HA 0.159 4.509 4.340 0.017 0.000 0.202 906 R C 0.407 176.737 176.300 0.051 0.000 1.018 906 R CA 0.982 57.099 56.100 0.028 0.000 1.029 906 R CB 0.122 30.433 30.300 0.018 0.000 0.959 906 R HN 0.834 nan 8.270 nan 0.000 0.480 907 T N -2.862 111.749 114.554 0.095 0.000 2.887 907 T HA 0.401 4.761 4.350 0.017 0.000 0.288 907 T C 1.314 176.099 174.700 0.142 0.000 1.021 907 T CA -0.586 61.575 62.100 0.101 0.000 1.000 907 T CB 2.029 70.953 68.868 0.092 0.000 1.034 907 T HN -0.165 nan 8.240 nan 0.000 0.467 908 V N 2.076 122.081 119.914 0.151 0.000 2.324 908 V HA -0.199 3.931 4.120 0.017 0.000 0.250 908 V C 2.967 179.114 176.094 0.088 0.000 1.060 908 V CA 2.586 65.007 62.300 0.202 0.000 1.042 908 V CB -1.010 30.890 31.823 0.128 0.000 0.650 908 V HN 1.093 nan 8.190 nan 0.000 0.450 909 S N -0.871 114.863 115.700 0.058 0.000 2.368 909 S HA -0.267 4.213 4.470 0.017 0.000 0.225 909 S C 2.100 176.675 174.600 -0.042 0.000 1.030 909 S CA 1.992 60.191 58.200 -0.003 0.000 0.999 909 S CB -0.298 62.939 63.200 0.061 0.000 0.844 909 S HN 0.742 nan 8.310 nan 0.000 0.459 910 E N -0.694 119.517 120.200 0.019 0.000 2.051 910 E HA -0.205 4.156 4.350 0.017 0.000 0.192 910 E C 1.884 178.428 176.600 -0.094 0.000 0.991 910 E CA 1.543 57.956 56.400 0.021 0.000 0.799 910 E CB -0.469 29.300 29.700 0.115 0.000 0.748 910 E HN 0.781 nan 8.360 nan 0.000 0.449 911 W N 1.703 122.793 121.300 -0.351 0.000 2.333 911 W HA -0.213 4.479 4.660 0.052 0.000 0.316 911 W C 1.882 178.078 176.519 -0.538 0.000 1.215 911 W CA 1.645 58.508 57.345 -0.803 0.000 1.278 911 W CB -0.774 28.391 29.460 -0.491 0.000 1.154 911 W HN 0.064 nan 8.180 nan 0.000 0.486 912 L N 0.387 121.133 121.223 -0.795 0.000 2.046 912 L HA -0.231 4.120 4.340 0.017 0.000 0.208 912 L C 2.641 179.184 176.870 -0.544 0.000 1.077 912 L CA 2.160 56.436 54.840 -0.939 0.000 0.747 912 L CB -1.055 40.545 42.059 -0.765 0.000 0.896 912 L HN 0.126 nan 8.230 nan 0.000 0.432 913 E N -0.115 119.879 120.200 -0.343 0.000 2.085 913 E HA -0.212 4.149 4.350 0.017 0.000 0.194 913 E C 2.169 178.649 176.600 -0.199 0.000 0.994 913 E CA 1.524 57.794 56.400 -0.217 0.000 0.801 913 E CB 0.119 29.743 29.700 -0.125 0.000 0.743 913 E HN 0.351 nan 8.360 nan 0.000 0.453 914 S N 0.376 115.939 115.700 -0.229 0.000 2.423 914 S HA -0.114 4.367 4.470 0.017 0.000 0.231 914 S C 1.829 176.351 174.600 -0.129 0.000 1.014 914 S CA 1.195 59.320 58.200 -0.126 0.000 0.965 914 S CB -0.265 62.881 63.200 -0.090 0.000 0.785 914 S HN 0.519 nan 8.310 nan 0.000 0.495 915 I N -2.441 117.973 120.570 -0.260 0.000 3.976 915 I HA 0.397 4.577 4.170 0.017 0.000 0.337 915 I C -0.245 175.748 176.117 -0.207 0.000 1.359 915 I CA -0.376 60.802 61.300 -0.203 0.000 1.098 915 I CB 0.243 38.101 38.000 -0.236 0.000 1.027 915 I HN -0.124 nan 8.210 nan 0.000 0.394 916 R N 1.130 121.500 120.500 -0.216 0.000 3.532 916 R HA -0.116 4.234 4.340 0.017 0.000 0.284 916 R C 0.145 176.305 176.300 -0.233 0.000 1.140 916 R CA 0.636 56.623 56.100 -0.188 0.000 0.768 916 R CB -2.350 27.871 30.300 -0.131 0.000 1.252 916 R HN 0.526 nan 8.270 nan 0.000 0.454 917 M N -1.040 118.385 119.600 -0.291 0.000 2.596 917 M HA 0.138 4.629 4.480 0.017 0.000 0.364 917 M C 1.433 177.579 176.300 -0.256 0.000 1.158 917 M CA -0.146 55.001 55.300 -0.255 0.000 0.940 917 M CB 0.488 32.945 32.600 -0.238 0.000 1.388 917 M HN 0.049 nan 8.290 nan 0.000 0.522 918 K N 1.524 121.767 120.400 -0.262 0.000 2.360 918 K HA -0.109 4.222 4.320 0.017 0.000 0.201 918 K C 1.898 178.402 176.600 -0.161 0.000 1.046 918 K CA 0.935 57.099 56.287 -0.204 0.000 0.945 918 K CB 0.177 32.579 32.500 -0.163 0.000 0.750 918 K HN 0.444 nan 8.250 nan 0.000 0.464 919 R N -0.860 119.491 120.500 -0.248 0.000 2.249 919 R HA -0.172 4.178 4.340 0.017 0.000 0.230 919 R C 0.613 176.714 176.300 -0.331 0.000 1.121 919 R CA 1.400 57.306 56.100 -0.322 0.000 0.997 919 R CB -0.414 29.585 30.300 -0.502 0.000 0.867 919 R HN 0.295 nan 8.270 nan 0.000 0.465 920 Y N -0.123 120.140 120.300 -0.062 0.000 2.524 920 Y HA 0.155 4.716 4.550 0.018 0.000 0.266 920 Y C 1.620 177.666 175.900 0.242 0.000 1.180 920 Y CA -0.743 57.370 58.100 0.022 0.000 1.244 920 Y CB 0.360 38.786 38.460 -0.057 0.000 1.125 920 Y HN -0.005 nan 8.280 nan 0.000 0.524 921 I N 0.119 120.810 120.570 0.202 0.000 2.163 921 I HA -0.289 3.891 4.170 0.017 0.000 0.243 921 I C 2.065 178.307 176.117 0.209 0.000 1.085 921 I CA 1.412 62.778 61.300 0.109 0.000 1.347 921 I CB -0.301 37.724 38.000 0.043 0.000 1.044 921 I HN 0.234 nan 8.210 nan 0.000 0.408 922 L N 0.160 121.553 121.223 0.285 0.000 2.083 922 L HA -0.237 4.113 4.340 0.017 0.000 0.209 922 L C 2.391 179.383 176.870 0.203 0.000 1.083 922 L CA 1.947 56.932 54.840 0.242 0.000 0.752 922 L CB -1.120 41.012 42.059 0.121 0.000 0.899 922 L HN 0.371 nan 8.230 nan 0.000 0.433 923 H N -1.905 117.280 119.070 0.192 0.000 2.319 923 H HA -0.145 4.421 4.556 0.017 0.000 0.299 923 H C 1.937 177.278 175.328 0.022 0.000 1.092 923 H CA 2.298 58.416 56.048 0.116 0.000 1.302 923 H CB -0.566 29.284 29.762 0.146 0.000 1.373 923 H HN 0.266 nan 8.280 nan 0.000 0.497 924 F N -0.123 119.903 119.950 0.127 0.000 2.134 924 F HA -0.152 4.382 4.527 0.011 0.000 0.299 924 F C 2.372 178.180 175.800 0.015 0.000 1.097 924 F CA 1.685 59.699 58.000 0.022 0.000 1.264 924 F CB -0.570 38.395 39.000 -0.057 0.000 1.001 924 F HN 0.315 nan 8.300 nan 0.000 0.479 925 H N -1.339 117.897 119.070 0.278 0.000 2.363 925 H HA -0.097 4.469 4.556 0.017 0.000 0.301 925 H C 2.390 177.778 175.328 0.101 0.000 1.074 925 H CA 1.344 57.493 56.048 0.168 0.000 1.354 925 H CB -0.199 29.643 29.762 0.132 0.000 1.397 925 H HN 0.190 nan 8.280 nan 0.000 0.516 926 S N 0.232 116.047 115.700 0.192 0.000 2.515 926 S HA 0.044 4.524 4.470 0.017 0.000 0.231 926 S C 1.872 176.508 174.600 0.060 0.000 0.987 926 S CA 0.491 58.748 58.200 0.096 0.000 0.936 926 S CB 0.137 63.364 63.200 0.044 0.000 0.766 926 S HN 0.416 nan 8.310 nan 0.000 0.528 927 A N 0.643 123.498 122.820 0.058 0.000 2.345 927 A HA 0.636 4.967 4.320 0.017 0.000 0.225 927 A C 1.490 179.105 177.584 0.051 0.000 1.243 927 A CA 0.125 52.176 52.037 0.022 0.000 0.875 927 A CB -0.979 17.995 19.000 -0.042 0.000 0.929 927 A HN 1.415 nan 8.150 nan 0.000 0.502 928 G N -0.849 108.009 108.800 0.098 0.000 2.246 928 G HA2 -0.167 3.803 3.960 0.017 0.000 0.273 928 G HA3 -0.167 3.803 3.960 0.017 0.000 0.273 928 G C -0.261 174.717 174.900 0.130 0.000 1.055 928 G CA 0.301 45.467 45.100 0.110 0.000 0.851 928 G HN 0.412 nan 8.290 nan 0.000 0.500 929 L N 1.664 122.993 121.223 0.178 0.000 2.426 929 L HA 0.424 4.774 4.340 0.017 0.000 0.255 929 L C 0.660 177.688 176.870 0.263 0.000 1.080 929 L CA -0.261 54.709 54.840 0.216 0.000 0.960 929 L CB 1.249 43.480 42.059 0.286 0.000 1.326 929 L HN 0.339 nan 8.230 nan 0.000 0.441 930 D N -1.564 118.975 120.400 0.232 0.000 2.433 930 D HA 0.087 4.738 4.640 0.017 0.000 0.211 930 D C 0.579 176.992 176.300 0.187 0.000 1.114 930 D CA 0.074 54.241 54.000 0.278 0.000 0.837 930 D CB 0.402 41.380 40.800 0.296 0.000 0.984 930 D HN 0.347 nan 8.370 nan 0.000 0.505 931 T N -3.755 110.881 114.554 0.136 0.000 2.916 931 T HA 0.373 4.734 4.350 0.017 0.000 0.292 931 T C 1.068 175.801 174.700 0.055 0.000 1.055 931 T CA -0.799 61.353 62.100 0.086 0.000 1.009 931 T CB 1.747 70.649 68.868 0.057 0.000 1.118 931 T HN -0.307 nan 8.240 nan 0.000 0.497 932 M N 0.629 120.230 119.600 0.002 0.000 2.149 932 M HA -0.017 4.473 4.480 0.017 0.000 0.261 932 M C 2.013 178.274 176.300 -0.063 0.000 1.064 932 M CA 1.532 56.782 55.300 -0.084 0.000 1.102 932 M CB -1.498 31.011 32.600 -0.152 0.000 1.369 932 M HN 0.847 nan 8.290 nan 0.000 0.408 933 E N -0.872 119.314 120.200 -0.024 0.000 2.204 933 E HA -0.162 4.199 4.350 0.017 0.000 0.194 933 E C 1.998 178.609 176.600 0.018 0.000 0.989 933 E CA 1.025 57.422 56.400 -0.005 0.000 0.824 933 E CB 0.027 29.727 29.700 0.000 0.000 0.756 933 E HN 0.512 nan 8.360 nan 0.000 0.477 934 C N -0.048 119.275 119.300 0.039 0.000 2.419 934 C HA -0.079 4.391 4.460 0.017 0.000 0.283 934 C C 2.569 177.604 174.990 0.075 0.000 1.373 934 C CA 0.742 59.799 59.018 0.066 0.000 1.781 934 C CB -0.989 26.812 27.740 0.102 0.000 1.886 934 C HN 0.417 nan 8.230 nan 0.000 0.520 935 V N -1.930 118.018 119.914 0.056 0.000 3.644 935 V HA 0.203 4.334 4.120 0.017 0.000 0.267 935 V C 1.743 177.849 176.094 0.019 0.000 1.277 935 V CA 0.930 63.272 62.300 0.070 0.000 1.096 935 V CB -0.775 31.049 31.823 0.001 0.000 0.828 935 V HN 0.512 nan 8.190 nan 0.000 0.446 936 L N 0.657 121.889 121.223 0.016 0.000 2.187 936 L HA -0.069 4.281 4.340 0.017 0.000 0.213 936 L C 2.241 179.111 176.870 -0.000 0.000 1.100 936 L CA 1.814 56.665 54.840 0.019 0.000 0.765 936 L CB -0.510 41.573 42.059 0.041 0.000 0.904 936 L HN 0.472 nan 8.230 nan 0.000 0.437 937 E N -0.326 119.880 120.200 0.010 0.000 2.558 937 E HA 0.266 4.626 4.350 0.017 0.000 0.205 937 E C 0.425 177.029 176.600 0.007 0.000 1.006 937 E CA -0.301 56.102 56.400 0.005 0.000 0.961 937 E CB 0.157 29.862 29.700 0.007 0.000 1.044 937 E HN 0.303 nan 8.360 nan 0.000 0.465 938 L N 2.181 123.415 121.223 0.018 0.000 2.485 938 L HA 0.217 4.567 4.340 0.017 0.000 0.275 938 L C 1.057 177.933 176.870 0.009 0.000 1.207 938 L CA 0.467 55.321 54.840 0.024 0.000 0.855 938 L CB 0.685 42.787 42.059 0.071 0.000 1.114 938 L HN 0.312 nan 8.230 nan 0.000 0.485 939 T N -0.940 113.612 114.554 -0.003 0.000 2.910 939 T HA 0.530 4.890 4.350 0.017 0.000 0.287 939 T C 0.792 175.482 174.700 -0.017 0.000 1.050 939 T CA -0.235 61.860 62.100 -0.009 0.000 1.011 939 T CB 1.743 70.603 68.868 -0.012 0.000 1.195 939 T HN 0.538 nan 8.240 nan 0.000 0.540 940 A N 0.017 122.827 122.820 -0.018 0.000 2.019 940 A HA 0.165 4.495 4.320 0.017 0.000 0.219 940 A C 2.449 180.013 177.584 -0.034 0.000 1.164 940 A CA 2.069 54.090 52.037 -0.027 0.000 0.644 940 A CB -1.708 17.279 19.000 -0.022 0.000 0.805 940 A HN 1.167 nan 8.150 nan 0.000 0.449 941 E N 0.400 120.584 120.200 -0.028 0.000 2.072 941 E HA -0.232 4.129 4.350 0.017 0.000 0.191 941 E C 1.632 178.210 176.600 -0.038 0.000 0.985 941 E CA 1.477 57.860 56.400 -0.029 0.000 0.801 941 E CB -0.837 28.851 29.700 -0.021 0.000 0.750 941 E HN 0.641 nan 8.360 nan 0.000 0.452 942 D N 0.446 120.821 120.400 -0.040 0.000 2.104 942 D HA -0.112 4.538 4.640 0.017 0.000 0.194 942 D C 2.136 178.381 176.300 -0.091 0.000 0.994 942 D CA 1.179 55.145 54.000 -0.056 0.000 0.830 942 D CB -0.346 40.424 40.800 -0.049 0.000 0.959 942 D HN 0.426 nan 8.370 nan 0.000 0.452 943 L N 0.536 121.700 121.223 -0.098 0.000 1.989 943 L HA -0.203 4.147 4.340 0.017 0.000 0.211 943 L C 2.555 179.352 176.870 -0.121 0.000 1.071 943 L CA 1.443 56.196 54.840 -0.145 0.000 0.749 943 L CB -0.973 41.010 42.059 -0.128 0.000 0.890 943 L HN 0.060 nan 8.230 nan 0.000 0.431 944 T N -0.694 113.812 114.554 -0.079 0.000 2.635 944 T HA -0.320 4.041 4.350 0.017 0.000 0.267 944 T C 2.253 176.929 174.700 -0.040 0.000 1.040 944 T CA 2.147 64.216 62.100 -0.053 0.000 1.156 944 T CB -0.526 68.320 68.868 -0.038 0.000 0.863 944 T HN 0.561 nan 8.240 nan 0.000 0.430 945 Q N 0.411 120.186 119.800 -0.042 0.000 2.226 945 Q HA 0.105 4.455 4.340 0.017 0.000 0.204 945 Q C 2.003 177.983 176.000 -0.034 0.000 0.975 945 Q CA 1.713 57.497 55.803 -0.032 0.000 0.866 945 Q CB -0.905 27.814 28.738 -0.032 0.000 0.915 945 Q HN 0.670 nan 8.270 nan 0.000 0.440 946 M N -1.213 118.351 119.600 -0.060 0.000 2.562 946 M HA 0.241 4.731 4.480 0.017 0.000 0.257 946 M C 1.407 177.727 176.300 0.032 0.000 1.099 946 M CA 1.052 56.314 55.300 -0.063 0.000 1.099 946 M CB 0.501 32.993 32.600 -0.180 0.000 1.427 946 M HN 0.669 nan 8.290 nan 0.000 0.489 947 G N 1.278 110.098 108.800 0.033 0.000 2.132 947 G HA2 -0.222 3.749 3.960 0.017 0.000 0.234 947 G HA3 -0.222 3.749 3.960 0.017 0.000 0.234 947 G C 0.031 174.982 174.900 0.084 0.000 0.989 947 G CA -0.160 45.008 45.100 0.114 0.000 0.676 947 G HN 0.494 nan 8.290 nan 0.000 0.522 948 I N 2.406 122.919 120.570 -0.097 0.000 2.361 948 I HA 0.311 4.492 4.170 0.017 0.000 0.282 948 I C 1.455 177.467 176.117 -0.174 0.000 1.075 948 I CA 0.264 61.379 61.300 -0.309 0.000 1.205 948 I CB 0.920 38.548 38.000 -0.620 0.000 1.406 948 I HN 0.231 nan 8.210 nan 0.000 0.481 949 T N 1.836 116.342 114.554 -0.080 0.000 2.971 949 T HA 0.297 4.657 4.350 0.017 0.000 0.252 949 T C 0.643 175.305 174.700 -0.063 0.000 1.022 949 T CA -0.151 61.917 62.100 -0.054 0.000 0.980 949 T CB 0.104 68.960 68.868 -0.020 0.000 1.044 949 T HN 0.231 nan 8.240 nan 0.000 0.501 950 L N 3.067 124.245 121.223 -0.076 0.000 2.534 950 L HA 0.203 4.554 4.340 0.017 0.000 0.271 950 L C -1.336 175.450 176.870 -0.140 0.000 1.178 950 L CA -1.626 53.116 54.840 -0.162 0.000 0.907 950 L CB 0.553 42.390 42.059 -0.369 0.000 1.164 950 L HN 0.032 nan 8.230 nan 0.000 0.482 951 P HA -0.153 nan 4.420 nan 0.000 0.215 951 P C 1.478 178.759 177.300 -0.032 0.000 1.153 951 P CA 1.308 64.373 63.100 -0.057 0.000 0.853 951 P CB 0.167 31.839 31.700 -0.047 0.000 0.788 952 G N -1.298 107.473 108.800 -0.049 0.000 2.448 952 G HA2 -0.233 3.737 3.960 0.017 0.000 0.219 952 G HA3 -0.233 3.737 3.960 0.017 0.000 0.219 952 G C 1.261 176.253 174.900 0.152 0.000 1.127 952 G CA 0.685 45.804 45.100 0.032 0.000 0.766 952 G HN 0.397 nan 8.290 nan 0.000 0.552 953 H N -0.440 118.634 119.070 0.006 0.000 2.372 953 H HA 0.043 4.609 4.556 0.017 0.000 0.301 953 H C 2.825 178.121 175.328 -0.053 0.000 1.065 953 H CA 0.721 56.772 56.048 0.005 0.000 1.364 953 H CB 0.185 29.988 29.762 0.069 0.000 1.406 953 H HN 0.343 nan 8.280 nan 0.000 0.521 954 Q N 1.168 120.996 119.800 0.048 0.000 2.077 954 Q HA -0.209 4.142 4.340 0.017 0.000 0.206 954 Q C 2.277 178.292 176.000 0.026 0.000 0.989 954 Q CA 1.521 57.322 55.803 -0.002 0.000 0.853 954 Q CB -0.054 28.668 28.738 -0.027 0.000 0.907 954 Q HN 0.329 nan 8.270 nan 0.000 0.418 955 K N 0.853 121.272 120.400 0.031 0.000 2.032 955 K HA -0.253 4.077 4.320 0.017 0.000 0.209 955 K C 2.144 178.769 176.600 0.042 0.000 1.048 955 K CA 1.559 57.865 56.287 0.031 0.000 0.927 955 K CB -0.074 32.443 32.500 0.027 0.000 0.712 955 K HN -0.076 nan 8.250 nan 0.000 0.441 956 R N 0.920 121.454 120.500 0.056 0.000 2.096 956 R HA -0.125 4.225 4.340 0.017 0.000 0.240 956 R C 2.037 178.365 176.300 0.047 0.000 1.139 956 R CA 2.009 58.134 56.100 0.042 0.000 0.952 956 R CB -0.520 29.796 30.300 0.027 0.000 0.854 956 R HN 0.342 nan 8.270 nan 0.000 0.436 957 I N -0.080 120.524 120.570 0.057 0.000 2.163 957 I HA -0.268 3.913 4.170 0.017 0.000 0.240 957 I C 2.129 178.352 176.117 0.177 0.000 1.081 957 I CA 1.247 62.632 61.300 0.142 0.000 1.353 957 I CB -0.218 37.875 38.000 0.155 0.000 1.054 957 I HN 0.185 nan 8.210 nan 0.000 0.407 958 L N -0.440 120.838 121.223 0.091 0.000 2.056 958 L HA -0.225 4.126 4.340 0.017 0.000 0.207 958 L C 2.713 179.576 176.870 -0.011 0.000 1.078 958 L CA 1.001 55.863 54.840 0.036 0.000 0.749 958 L CB -0.636 41.434 42.059 0.018 0.000 0.901 958 L HN 0.402 nan 8.230 nan 0.000 0.433 959 C N -1.039 118.266 119.300 0.008 0.000 2.413 959 C HA -0.189 4.281 4.460 0.017 0.000 0.276 959 C C 3.361 178.336 174.990 -0.025 0.000 1.248 959 C CA 1.371 60.385 59.018 -0.006 0.000 1.742 959 C CB -0.689 27.062 27.740 0.017 0.000 2.017 959 C HN 0.608 nan 8.230 nan 0.000 0.481 960 S N 0.651 116.365 115.700 0.024 0.000 2.359 960 S HA -0.138 4.342 4.470 0.017 0.000 0.224 960 S C 1.654 176.028 174.600 -0.378 0.000 1.035 960 S CA 1.769 60.004 58.200 0.058 0.000 1.018 960 S CB -0.371 63.039 63.200 0.350 0.000 0.876 960 S HN 0.582 nan 8.310 nan 0.000 0.448 961 I N 1.579 121.820 120.570 -0.549 0.000 2.163 961 I HA -0.202 3.979 4.170 0.017 0.000 0.243 961 I C 2.826 178.482 176.117 -0.768 0.000 1.085 961 I CA 1.254 61.846 61.300 -1.180 0.000 1.347 961 I CB -0.457 37.220 38.000 -0.539 0.000 1.044 961 I HN 0.320 nan 8.210 nan 0.000 0.408 962 Q N 0.531 120.128 119.800 -0.339 0.000 2.181 962 Q HA -0.153 4.197 4.340 0.017 0.000 0.205 962 Q C 2.295 178.223 176.000 -0.121 0.000 0.980 962 Q CA 1.746 57.446 55.803 -0.172 0.000 0.862 962 Q CB -0.810 27.876 28.738 -0.088 0.000 0.905 962 Q HN 0.640 nan 8.270 nan 0.000 0.429 963 G N -0.578 108.145 108.800 -0.128 0.000 2.650 963 G HA2 -0.058 3.912 3.960 0.017 0.000 0.214 963 G HA3 -0.058 3.912 3.960 0.017 0.000 0.214 963 G C 0.405 175.382 174.900 0.129 0.000 1.136 963 G CA -0.233 44.873 45.100 0.011 0.000 0.789 963 G HN 0.066 nan 8.290 nan 0.000 0.536 964 F N 0.000 119.965 119.950 0.024 0.000 2.286 964 F HA 0.000 4.512 4.527 -0.025 0.000 0.279 964 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 964 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 964 F HN 0.000 nan 8.300 nan 0.000 0.574