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 2qkq_1_A DATA FIRST_RESID 908 DATA SEQUENCE AFGSVGEWLR AIKMGRYEES FAAAGFGSFE LVSQISAEDL LRIGVTLAGH DATA SEQUENCE QKKILASVQH M 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 908 A HA 0.000 nan 4.320 nan 0.000 0.244 908 A C 0.000 177.281 177.584 -0.506 0.000 1.274 908 A CA 0.000 51.784 52.037 -0.422 0.000 0.836 908 A CB 0.000 18.869 19.000 -0.219 0.000 0.831 909 F N 0.938 120.793 119.950 -0.158 0.000 2.399 909 F HA 0.569 5.089 4.527 -0.011 0.000 0.328 909 F C 1.654 177.539 175.800 0.142 0.000 1.084 909 F CA 0.695 58.718 58.000 0.038 0.000 1.053 909 F CB 1.824 40.937 39.000 0.190 0.000 1.209 909 F HN 0.731 nan 8.300 nan 0.000 0.502 910 G N -0.013 108.998 108.800 0.352 0.000 2.448 910 G HA2 0.191 4.143 3.960 -0.013 0.000 0.218 910 G HA3 0.191 4.143 3.960 -0.013 0.000 0.218 910 G C -0.018 175.063 174.900 0.302 0.000 1.135 910 G CA 0.845 46.098 45.100 0.255 0.000 0.784 910 G HN 0.649 nan 8.290 nan 0.000 0.543 911 S N -2.439 113.494 115.700 0.389 0.000 2.615 911 S HA 0.342 4.804 4.470 -0.013 0.000 0.269 911 S C 0.606 175.330 174.600 0.206 0.000 1.161 911 S CA -0.076 58.268 58.200 0.240 0.000 0.817 911 S CB 1.514 64.786 63.200 0.121 0.000 1.131 911 S HN -0.011 nan 8.310 nan 0.000 0.467 912 V N 1.658 121.474 119.914 -0.164 0.000 2.332 912 V HA -0.048 4.064 4.120 -0.013 0.000 0.248 912 V C 2.792 178.907 176.094 0.036 0.000 1.055 912 V CA 2.637 64.841 62.300 -0.159 0.000 1.038 912 V CB -1.670 30.033 31.823 -0.199 0.000 0.651 912 V HN 1.071 nan 8.190 nan 0.000 0.450 913 G N -0.639 108.157 108.800 -0.006 0.000 2.491 913 G HA2 -0.288 3.664 3.960 -0.013 0.000 0.218 913 G HA3 -0.288 3.664 3.960 -0.013 0.000 0.218 913 G C 1.485 176.357 174.900 -0.047 0.000 1.180 913 G CA 1.031 46.106 45.100 -0.042 0.000 0.774 913 G HN 0.548 nan 8.290 nan 0.000 0.562 914 E N -0.700 119.532 120.200 0.052 0.000 2.085 914 E HA -0.192 4.150 4.350 -0.013 0.000 0.194 914 E C 2.036 178.580 176.600 -0.093 0.000 0.994 914 E CA 1.182 57.630 56.400 0.080 0.000 0.801 914 E CB -0.247 29.609 29.700 0.261 0.000 0.743 914 E HN 0.661 nan 8.360 nan 0.000 0.453 915 W N 1.503 122.533 121.300 -0.450 0.000 2.353 915 W HA -0.190 4.458 4.660 -0.019 0.000 0.319 915 W C 1.741 177.927 176.519 -0.555 0.000 1.207 915 W CA 1.318 58.046 57.345 -1.028 0.000 1.291 915 W CB -0.692 28.390 29.460 -0.630 0.000 1.159 915 W HN -0.048 nan 8.180 nan 0.000 0.478 916 L N 0.653 121.385 121.223 -0.819 0.000 2.013 916 L HA -0.277 4.055 4.340 -0.013 0.000 0.212 916 L C 2.871 179.395 176.870 -0.576 0.000 1.073 916 L CA 2.087 56.351 54.840 -0.961 0.000 0.753 916 L CB -0.984 40.627 42.059 -0.747 0.000 0.890 916 L HN -0.012 nan 8.230 nan 0.000 0.432 917 R N -0.468 119.815 120.500 -0.361 0.000 2.091 917 R HA -0.196 4.136 4.340 -0.013 0.000 0.238 917 R C 2.370 178.548 176.300 -0.203 0.000 1.136 917 R CA 1.526 57.489 56.100 -0.227 0.000 0.959 917 R CB -0.450 29.774 30.300 -0.127 0.000 0.856 917 R HN 0.413 nan 8.270 nan 0.000 0.437 918 A N 1.303 123.996 122.820 -0.212 0.000 1.930 918 A HA -0.110 4.202 4.320 -0.013 0.000 0.217 918 A C 1.949 179.457 177.584 -0.127 0.000 1.175 918 A CA 1.314 53.299 52.037 -0.087 0.000 0.627 918 A CB -0.498 18.547 19.000 0.075 0.000 0.815 918 A HN 0.510 nan 8.150 nan 0.000 0.443 919 I N -4.825 115.575 120.570 -0.283 0.000 3.806 919 I HA 0.255 4.417 4.170 -0.013 0.000 0.321 919 I C 0.108 176.079 176.117 -0.243 0.000 1.315 919 I CA 0.073 61.228 61.300 -0.241 0.000 1.148 919 I CB -0.219 37.597 38.000 -0.306 0.000 1.028 919 I HN 0.185 nan 8.210 nan 0.000 0.415 920 K N 0.165 120.429 120.400 -0.227 0.000 3.281 920 K HA -0.141 4.171 4.320 -0.013 0.000 0.295 920 K C 0.389 176.829 176.600 -0.267 0.000 1.233 920 K CA 0.728 56.891 56.287 -0.206 0.000 0.866 920 K CB -1.325 31.081 32.500 -0.155 0.000 1.265 920 K HN 0.410 nan 8.250 nan 0.000 0.482 921 M N -0.738 118.668 119.600 -0.323 0.000 2.576 921 M HA 0.104 4.576 4.480 -0.013 0.000 0.322 921 M C 1.756 177.878 176.300 -0.297 0.000 1.184 921 M CA 0.569 55.692 55.300 -0.296 0.000 0.967 921 M CB 0.301 32.718 32.600 -0.304 0.000 1.372 921 M HN 0.304 nan 8.290 nan 0.000 0.509 922 G N 1.707 110.334 108.800 -0.288 0.000 2.479 922 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.220 922 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.220 922 G C 1.611 176.377 174.900 -0.223 0.000 1.115 922 G CA 0.762 45.721 45.100 -0.236 0.000 0.757 922 G HN 0.630 nan 8.290 nan 0.000 0.560 923 R N -0.877 119.427 120.500 -0.327 0.000 2.200 923 R HA -0.080 4.252 4.340 -0.013 0.000 0.234 923 R C 1.280 177.354 176.300 -0.376 0.000 1.127 923 R CA 1.245 57.108 56.100 -0.394 0.000 0.989 923 R CB -0.557 29.419 30.300 -0.541 0.000 0.869 923 R HN 0.412 nan 8.270 nan 0.000 0.459 924 Y N 1.446 121.730 120.300 -0.027 0.000 2.461 924 Y HA 0.238 4.787 4.550 -0.002 0.000 0.277 924 Y C 1.592 177.554 175.900 0.103 0.000 1.182 924 Y CA -0.631 57.519 58.100 0.083 0.000 1.276 924 Y CB 0.051 38.623 38.460 0.185 0.000 1.087 924 Y HN 0.135 nan 8.280 nan 0.000 0.519 925 E N 0.794 121.035 120.200 0.070 0.000 2.049 925 E HA -0.259 4.083 4.350 -0.013 0.000 0.198 925 E C 1.401 178.087 176.600 0.142 0.000 1.007 925 E CA 1.985 58.413 56.400 0.045 0.000 0.809 925 E CB 0.051 29.738 29.700 -0.022 0.000 0.749 925 E HN 0.565 nan 8.360 nan 0.000 0.450 926 E N 0.337 120.607 120.200 0.118 0.000 2.106 926 E HA -0.112 4.230 4.350 -0.013 0.000 0.192 926 E C 2.164 178.862 176.600 0.162 0.000 0.984 926 E CA 1.106 57.575 56.400 0.114 0.000 0.806 926 E CB -0.021 29.723 29.700 0.073 0.000 0.750 926 E HN 0.020 nan 8.360 nan 0.000 0.458 927 S N 0.277 116.107 115.700 0.217 0.000 2.356 927 S HA -0.137 4.325 4.470 -0.013 0.000 0.223 927 S C 1.664 176.415 174.600 0.251 0.000 1.032 927 S CA 0.959 59.293 58.200 0.223 0.000 1.005 927 S CB -0.376 62.989 63.200 0.274 0.000 0.867 927 S HN 0.167 nan 8.310 nan 0.000 0.449 928 F N 1.945 121.990 119.950 0.158 0.000 2.095 928 F HA -0.112 4.410 4.527 -0.009 0.000 0.298 928 F C 2.580 178.502 175.800 0.202 0.000 1.104 928 F CA 0.939 59.072 58.000 0.221 0.000 1.232 928 F CB -0.833 38.275 39.000 0.180 0.000 0.987 928 F HN 0.183 nan 8.300 nan 0.000 0.475 929 A N -0.371 122.637 122.820 0.313 0.000 1.873 929 A HA -0.011 4.301 4.320 -0.013 0.000 0.215 929 A C 2.364 180.007 177.584 0.097 0.000 1.186 929 A CA 1.581 53.722 52.037 0.174 0.000 0.616 929 A CB -1.341 17.733 19.000 0.123 0.000 0.823 929 A HN 0.300 nan 8.150 nan 0.000 0.442 930 A N -0.289 122.586 122.820 0.092 0.000 1.972 930 A HA 0.217 4.529 4.320 -0.013 0.000 0.219 930 A C 2.286 179.876 177.584 0.010 0.000 1.169 930 A CA 1.795 53.859 52.037 0.045 0.000 0.635 930 A CB -0.732 18.298 19.000 0.051 0.000 0.810 930 A HN 1.064 nan 8.150 nan 0.000 0.446 931 A N -1.863 120.972 122.820 0.024 0.000 2.208 931 A HA 0.405 4.717 4.320 -0.013 0.000 0.209 931 A C 1.730 179.156 177.584 -0.263 0.000 1.161 931 A CA 1.215 53.219 52.037 -0.055 0.000 0.782 931 A CB -0.835 18.201 19.000 0.061 0.000 0.816 931 A HN 1.882 nan 8.150 nan 0.000 0.477 932 G N -1.977 106.710 108.800 -0.189 0.000 2.132 932 G HA2 -0.221 3.731 3.960 -0.013 0.000 0.228 932 G HA3 -0.221 3.731 3.960 -0.013 0.000 0.228 932 G C -0.114 174.559 174.900 -0.378 0.000 1.000 932 G CA 0.027 44.965 45.100 -0.269 0.000 0.693 932 G HN 0.361 nan 8.290 nan 0.000 0.515 933 F N 1.631 121.598 119.950 0.029 0.000 2.509 933 F HA 0.541 5.061 4.527 -0.012 0.000 0.344 933 F C 1.513 177.370 175.800 0.096 0.000 1.197 933 F CA -0.087 57.956 58.000 0.073 0.000 1.294 933 F CB 1.044 40.113 39.000 0.115 0.000 1.643 933 F HN 0.113 nan 8.300 nan 0.000 0.596 934 G N -0.090 108.777 108.800 0.111 0.000 3.277 934 G HA2 0.230 4.182 3.960 -0.013 0.000 0.243 934 G HA3 0.230 4.182 3.960 -0.013 0.000 0.243 934 G C 0.066 174.935 174.900 -0.052 0.000 1.107 934 G CA 0.080 45.201 45.100 0.035 0.000 0.771 934 G HN 0.442 nan 8.290 nan 0.000 0.544 935 S N -1.247 114.422 115.700 -0.053 0.000 2.569 935 S HA 0.578 5.040 4.470 -0.013 0.000 0.280 935 S C 0.220 174.736 174.600 -0.140 0.000 1.111 935 S CA -0.683 57.455 58.200 -0.104 0.000 0.887 935 S CB 1.352 64.556 63.200 0.006 0.000 1.095 935 S HN -0.111 nan 8.310 nan 0.000 0.476 936 F N 1.160 121.128 119.950 0.030 0.000 2.365 936 F HA 0.070 4.588 4.527 -0.015 0.000 0.300 936 F C 2.524 178.314 175.800 -0.016 0.000 1.090 936 F CA 1.242 59.218 58.000 -0.039 0.000 1.408 936 F CB -0.475 38.481 39.000 -0.074 0.000 1.060 936 F HN 0.846 nan 8.300 nan 0.000 0.534 937 E N 1.003 121.298 120.200 0.158 0.000 2.085 937 E HA -0.192 4.150 4.350 -0.013 0.000 0.194 937 E C 1.886 178.548 176.600 0.103 0.000 0.994 937 E CA 1.636 58.100 56.400 0.106 0.000 0.801 937 E CB -0.548 29.199 29.700 0.079 0.000 0.743 937 E HN 0.454 nan 8.360 nan 0.000 0.453 938 L N 0.338 121.636 121.223 0.124 0.000 2.068 938 L HA -0.060 4.272 4.340 -0.013 0.000 0.204 938 L C 2.721 179.731 176.870 0.235 0.000 1.076 938 L CA 1.170 56.130 54.840 0.199 0.000 0.753 938 L CB -0.735 41.468 42.059 0.239 0.000 0.910 938 L HN 0.278 nan 8.230 nan 0.000 0.439 939 V N -1.940 118.086 119.914 0.187 0.000 2.594 939 V HA -0.210 3.902 4.120 -0.013 0.000 0.253 939 V C 2.546 178.655 176.094 0.026 0.000 1.069 939 V CA 2.005 64.358 62.300 0.089 0.000 1.082 939 V CB -0.789 31.052 31.823 0.030 0.000 0.680 939 V HN 0.568 nan 8.190 nan 0.000 0.469 940 S N 0.063 115.790 115.700 0.044 0.000 2.447 940 S HA -0.159 4.303 4.470 -0.013 0.000 0.233 940 S C 1.775 176.391 174.600 0.027 0.000 1.006 940 S CA 1.358 59.570 58.200 0.021 0.000 0.957 940 S CB -0.540 62.677 63.200 0.029 0.000 0.773 940 S HN 0.802 nan 8.310 nan 0.000 0.507 941 Q N 0.080 119.909 119.800 0.048 0.000 2.247 941 Q HA 0.440 4.772 4.340 -0.013 0.000 0.204 941 Q C 0.082 176.103 176.000 0.035 0.000 0.872 941 Q CA -0.376 55.454 55.803 0.046 0.000 0.951 941 Q CB 0.222 29.000 28.738 0.066 0.000 1.099 941 Q HN 0.593 nan 8.270 nan 0.000 0.501 942 I N 1.915 122.484 120.570 -0.003 0.000 2.752 942 I HA -0.083 4.079 4.170 -0.013 0.000 0.287 942 I C 0.276 176.360 176.117 -0.055 0.000 1.188 942 I CA 0.335 61.578 61.300 -0.095 0.000 1.427 942 I CB 0.610 38.479 38.000 -0.219 0.000 1.365 942 I HN 0.105 nan 8.210 nan 0.000 0.585 943 S N 5.284 120.944 115.700 -0.067 0.000 2.715 943 S HA 0.676 5.138 4.470 -0.013 0.000 0.307 943 S C 0.796 175.360 174.600 -0.060 0.000 1.119 943 S CA -0.265 57.911 58.200 -0.040 0.000 0.937 943 S CB 1.416 64.607 63.200 -0.016 0.000 1.150 943 S HN 0.777 nan 8.310 nan 0.000 0.521 944 A N 0.498 123.296 122.820 -0.038 0.000 1.917 944 A HA -0.137 4.175 4.320 -0.013 0.000 0.219 944 A C 2.041 179.592 177.584 -0.054 0.000 1.182 944 A CA 2.081 54.093 52.037 -0.042 0.000 0.633 944 A CB -1.377 17.608 19.000 -0.024 0.000 0.819 944 A HN 0.993 nan 8.150 nan 0.000 0.448 945 E N -0.238 119.939 120.200 -0.039 0.000 2.085 945 E HA -0.241 4.101 4.350 -0.013 0.000 0.194 945 E C 1.385 177.958 176.600 -0.045 0.000 0.994 945 E CA 1.379 57.760 56.400 -0.033 0.000 0.801 945 E CB -0.146 29.545 29.700 -0.014 0.000 0.743 945 E HN 0.582 nan 8.360 nan 0.000 0.453 946 D N 0.630 120.996 120.400 -0.057 0.000 2.106 946 D HA -0.202 4.430 4.640 -0.013 0.000 0.191 946 D C 2.181 178.371 176.300 -0.184 0.000 0.997 946 D CA 1.072 55.023 54.000 -0.082 0.000 0.834 946 D CB -0.331 40.376 40.800 -0.154 0.000 0.956 946 D HN 0.290 nan 8.370 nan 0.000 0.448 947 L N 0.148 121.236 121.223 -0.226 0.000 2.042 947 L HA -0.194 4.138 4.340 -0.013 0.000 0.210 947 L C 2.571 179.328 176.870 -0.188 0.000 1.076 947 L CA 0.514 55.200 54.840 -0.257 0.000 0.749 947 L CB -0.377 41.571 42.059 -0.185 0.000 0.893 947 L HN 0.061 nan 8.230 nan 0.000 0.432 948 L N 0.064 121.216 121.223 -0.117 0.000 2.017 948 L HA -0.202 4.130 4.340 -0.013 0.000 0.208 948 L C 2.810 179.644 176.870 -0.060 0.000 1.073 948 L CA 1.628 56.421 54.840 -0.078 0.000 0.745 948 L CB -0.543 41.486 42.059 -0.050 0.000 0.894 948 L HN 0.117 nan 8.230 nan 0.000 0.432 949 R N 0.206 120.676 120.500 -0.051 0.000 2.096 949 R HA -0.190 4.142 4.340 -0.013 0.000 0.240 949 R C 2.214 178.498 176.300 -0.026 0.000 1.139 949 R CA 2.305 58.390 56.100 -0.024 0.000 0.952 949 R CB -0.565 29.734 30.300 -0.002 0.000 0.854 949 R HN 0.654 nan 8.270 nan 0.000 0.436 950 I N -3.577 116.955 120.570 -0.062 0.000 3.428 950 I HA 0.262 4.424 4.170 -0.013 0.000 0.286 950 I C 0.793 176.896 176.117 -0.022 0.000 1.287 950 I CA 1.065 62.334 61.300 -0.052 0.000 1.396 950 I CB 0.420 38.349 38.000 -0.118 0.000 1.062 950 I HN 0.404 nan 8.210 nan 0.000 0.471 951 G N 1.363 110.138 108.800 -0.042 0.000 2.164 951 G HA2 -0.161 3.791 3.960 -0.013 0.000 0.154 951 G HA3 -0.161 3.791 3.960 -0.013 0.000 0.154 951 G C 0.016 174.914 174.900 -0.005 0.000 1.014 951 G CA -0.078 45.034 45.100 0.020 0.000 0.683 951 G HN 0.201 nan 8.290 nan 0.000 0.500 952 V N 2.903 122.690 119.914 -0.210 0.000 2.313 952 V HA 0.364 4.476 4.120 -0.013 0.000 0.252 952 V C 1.840 177.861 176.094 -0.123 0.000 1.112 952 V CA 1.008 63.092 62.300 -0.360 0.000 0.984 952 V CB 0.118 31.588 31.823 -0.589 0.000 1.157 952 V HN 0.648 nan 8.190 nan 0.000 0.493 953 T N 1.983 116.523 114.554 -0.024 0.000 3.043 953 T HA 0.173 4.515 4.350 -0.013 0.000 0.263 953 T C 0.548 175.218 174.700 -0.050 0.000 1.094 953 T CA 0.351 62.435 62.100 -0.026 0.000 1.127 953 T CB -0.052 68.816 68.868 -0.001 0.000 0.905 953 T HN 0.344 nan 8.240 nan 0.000 0.490 954 L N 1.594 122.767 121.223 -0.083 0.000 2.265 954 L HA 0.562 4.894 4.340 -0.013 0.000 0.288 954 L C 1.736 178.563 176.870 -0.071 0.000 1.058 954 L CA -0.629 54.128 54.840 -0.139 0.000 0.809 954 L CB 1.063 42.887 42.059 -0.392 0.000 1.179 954 L HN 0.192 nan 8.230 nan 0.000 0.429 955 A N 3.373 126.168 122.820 -0.042 0.000 1.972 955 A HA -0.108 4.204 4.320 -0.013 0.000 0.219 955 A C 2.107 179.707 177.584 0.028 0.000 1.169 955 A CA 1.758 53.790 52.037 -0.007 0.000 0.635 955 A CB -0.762 18.233 19.000 -0.007 0.000 0.810 955 A HN 0.938 nan 8.150 nan 0.000 0.446 956 G N -1.255 107.565 108.800 0.034 0.000 2.422 956 G HA2 -0.227 3.725 3.960 -0.013 0.000 0.218 956 G HA3 -0.227 3.725 3.960 -0.013 0.000 0.218 956 G C 1.425 176.450 174.900 0.209 0.000 1.146 956 G CA 1.109 46.269 45.100 0.101 0.000 0.769 956 G HN 0.800 nan 8.290 nan 0.000 0.547 957 H N -0.145 118.949 119.070 0.040 0.000 2.363 957 H HA -0.011 4.538 4.556 -0.012 0.000 0.301 957 H C 2.901 178.233 175.328 0.006 0.000 1.074 957 H CA 0.955 57.035 56.048 0.053 0.000 1.354 957 H CB 0.181 30.021 29.762 0.129 0.000 1.397 957 H HN 0.391 nan 8.280 nan 0.000 0.516 958 Q N 0.897 120.761 119.800 0.107 0.000 2.061 958 Q HA -0.155 4.177 4.340 -0.013 0.000 0.204 958 Q C 2.243 178.276 176.000 0.055 0.000 0.984 958 Q CA 1.101 56.925 55.803 0.036 0.000 0.846 958 Q CB 0.104 28.842 28.738 -0.001 0.000 0.902 958 Q HN 0.255 nan 8.270 nan 0.000 0.421 959 K N 1.050 121.486 120.400 0.061 0.000 2.032 959 K HA -0.154 4.158 4.320 -0.013 0.000 0.209 959 K C 1.893 178.538 176.600 0.075 0.000 1.048 959 K CA 1.160 57.483 56.287 0.059 0.000 0.927 959 K CB -0.340 32.193 32.500 0.054 0.000 0.712 959 K HN 0.158 nan 8.250 nan 0.000 0.441 960 K N 0.794 121.244 120.400 0.082 0.000 2.057 960 K HA -0.066 4.246 4.320 -0.013 0.000 0.207 960 K C 2.276 178.934 176.600 0.096 0.000 1.049 960 K CA 1.010 57.342 56.287 0.075 0.000 0.931 960 K CB -0.096 32.426 32.500 0.038 0.000 0.714 960 K HN 0.015 nan 8.250 nan 0.000 0.440 961 I N 1.149 121.774 120.570 0.091 0.000 2.179 961 I HA -0.309 3.853 4.170 -0.013 0.000 0.242 961 I C 2.211 178.475 176.117 0.245 0.000 1.088 961 I CA 1.139 62.535 61.300 0.160 0.000 1.357 961 I CB -0.163 37.918 38.000 0.136 0.000 1.051 961 I HN 0.162 nan 8.210 nan 0.000 0.409 962 L N 0.298 121.612 121.223 0.152 0.000 2.131 962 L HA -0.177 4.155 4.340 -0.013 0.000 0.210 962 L C 2.764 179.696 176.870 0.102 0.000 1.092 962 L CA 1.145 56.055 54.840 0.116 0.000 0.759 962 L CB -0.680 41.415 42.059 0.060 0.000 0.903 962 L HN 0.250 nan 8.230 nan 0.000 0.435 963 A N -1.058 121.825 122.820 0.106 0.000 1.930 963 A HA -0.198 4.114 4.320 -0.013 0.000 0.217 963 A C 2.541 180.223 177.584 0.164 0.000 1.175 963 A CA 1.874 53.961 52.037 0.082 0.000 0.627 963 A CB -0.526 18.530 19.000 0.094 0.000 0.815 963 A HN 0.344 nan 8.150 nan 0.000 0.443 964 S N -0.310 115.568 115.700 0.298 0.000 2.368 964 S HA -0.137 4.325 4.470 -0.013 0.000 0.224 964 S C 2.068 176.919 174.600 0.418 0.000 1.029 964 S CA 1.854 60.347 58.200 0.488 0.000 0.988 964 S CB -0.702 62.827 63.200 0.548 0.000 0.838 964 S HN 0.993 nan 8.310 nan 0.000 0.462 965 V N 1.679 121.758 119.914 0.275 0.000 2.626 965 V HA -0.072 4.040 4.120 -0.013 0.000 0.252 965 V C 2.377 178.496 176.094 0.042 0.000 1.067 965 V CA 2.093 64.450 62.300 0.094 0.000 1.081 965 V CB -1.709 30.150 31.823 0.060 0.000 0.686 965 V HN 0.746 nan 8.190 nan 0.000 0.468 966 Q N -1.022 118.776 119.800 -0.003 0.000 2.561 966 Q HA -0.177 4.155 4.340 -0.013 0.000 0.217 966 Q C 1.860 177.755 176.000 -0.175 0.000 0.980 966 Q CA 1.721 57.463 55.803 -0.102 0.000 0.927 966 Q CB -1.699 26.956 28.738 -0.138 0.000 0.980 966 Q HN 0.945 nan 8.270 nan 0.000 0.525 967 H N -0.577 118.505 119.070 0.020 0.000 2.548 967 H HA 0.368 4.916 4.556 -0.013 0.000 0.268 967 H C 0.893 176.205 175.328 -0.027 0.000 0.975 967 H CA 0.747 56.798 56.048 0.006 0.000 1.195 967 H CB 0.077 29.855 29.762 0.027 0.000 1.397 967 H HN 0.488 nan 8.280 nan 0.000 0.572 968 M N 0.000 119.629 119.600 0.048 0.000 2.572 968 M HA 0.000 4.472 4.480 -0.013 0.000 0.227 968 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 968 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 968 M HN 0.000 nan 8.290 nan 0.000 0.411