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_B 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 0.000 177.301 177.584 -0.471 0.000 1.274 908 A CA 0.000 51.761 52.037 -0.460 0.000 0.836 908 A CB 0.000 18.666 19.000 -0.557 0.000 0.831 909 F N 0.476 120.270 119.950 -0.259 0.000 2.411 909 F HA 0.551 5.077 4.527 -0.001 0.000 0.324 909 F C 1.838 177.719 175.800 0.135 0.000 1.086 909 F CA 0.351 58.353 58.000 0.003 0.000 1.028 909 F CB 1.106 40.211 39.000 0.175 0.000 1.284 909 F HN 0.513 nan 8.300 nan 0.000 0.501 910 G N -0.564 108.456 108.800 0.367 0.000 2.511 910 G HA2 0.200 4.160 3.960 0.000 0.000 0.217 910 G HA3 0.200 4.160 3.960 0.000 0.000 0.217 910 G C -0.123 174.960 174.900 0.306 0.000 1.133 910 G CA 0.797 46.056 45.100 0.265 0.000 0.792 910 G HN 0.614 nan 8.290 nan 0.000 0.539 911 S N -2.377 113.560 115.700 0.395 0.000 2.587 911 S HA 0.328 4.798 4.470 0.000 0.000 0.269 911 S C 0.557 175.278 174.600 0.202 0.000 1.154 911 S CA -0.138 58.201 58.200 0.232 0.000 0.824 911 S CB 1.561 64.830 63.200 0.115 0.000 1.118 911 S HN -0.025 nan 8.310 nan 0.000 0.462 912 V N 1.713 121.511 119.914 -0.194 0.000 2.392 912 V HA -0.046 4.074 4.120 0.000 0.000 0.249 912 V C 2.745 178.860 176.094 0.034 0.000 1.059 912 V CA 2.623 64.811 62.300 -0.187 0.000 1.051 912 V CB -1.645 30.043 31.823 -0.224 0.000 0.658 912 V HN 1.067 nan 8.190 nan 0.000 0.455 913 G N -0.507 108.287 108.800 -0.009 0.000 2.514 913 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 913 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 913 G C 1.456 176.324 174.900 -0.054 0.000 1.198 913 G CA 1.015 46.089 45.100 -0.044 0.000 0.780 913 G HN 0.537 nan 8.290 nan 0.000 0.565 914 E N -0.623 119.598 120.200 0.035 0.000 2.070 914 E HA -0.230 4.120 4.350 0.000 0.000 0.197 914 E C 2.049 178.564 176.600 -0.142 0.000 1.004 914 E CA 1.368 57.795 56.400 0.044 0.000 0.805 914 E CB -0.290 29.541 29.700 0.219 0.000 0.744 914 E HN 0.645 nan 8.360 nan 0.000 0.451 915 W N 1.564 122.560 121.300 -0.506 0.000 2.333 915 W HA -0.209 4.451 4.660 -0.000 0.000 0.316 915 W C 1.821 178.013 176.519 -0.545 0.000 1.215 915 W CA 1.424 58.145 57.345 -1.041 0.000 1.278 915 W CB -0.687 28.370 29.460 -0.672 0.000 1.154 915 W HN -0.035 nan 8.180 nan 0.000 0.486 916 L N 0.638 121.372 121.223 -0.815 0.000 2.042 916 L HA -0.244 4.096 4.340 0.000 0.000 0.210 916 L C 2.848 179.368 176.870 -0.583 0.000 1.076 916 L CA 1.927 56.185 54.840 -0.969 0.000 0.749 916 L CB -0.851 40.757 42.059 -0.751 0.000 0.893 916 L HN -0.001 nan 8.230 nan 0.000 0.432 917 R N -0.355 119.921 120.500 -0.373 0.000 2.081 917 R HA -0.126 4.214 4.340 0.000 0.000 0.235 917 R C 2.418 178.588 176.300 -0.216 0.000 1.131 917 R CA 1.248 57.203 56.100 -0.241 0.000 0.960 917 R CB -0.510 29.704 30.300 -0.143 0.000 0.856 917 R HN 0.361 nan 8.270 nan 0.000 0.436 918 A N 2.085 124.767 122.820 -0.229 0.000 1.908 918 A HA -0.135 4.185 4.320 0.000 0.000 0.218 918 A C 2.035 179.534 177.584 -0.142 0.000 1.181 918 A CA 1.423 53.393 52.037 -0.112 0.000 0.627 918 A CB -0.592 18.408 19.000 0.000 0.000 0.818 918 A HN 0.479 nan 8.150 nan 0.000 0.445 919 I N -4.654 115.740 120.570 -0.292 0.000 3.812 919 I HA 0.235 4.405 4.170 0.000 0.000 0.319 919 I C 0.056 176.028 176.117 -0.243 0.000 1.353 919 I CA 0.158 61.311 61.300 -0.244 0.000 1.170 919 I CB -0.361 37.456 38.000 -0.304 0.000 1.057 919 I HN 0.211 nan 8.210 nan 0.000 0.411 920 K N -0.162 120.104 120.400 -0.224 0.000 3.160 920 K HA -0.211 4.109 4.320 0.000 0.000 0.280 920 K C 0.415 176.857 176.600 -0.264 0.000 1.154 920 K CA 0.915 57.081 56.287 -0.201 0.000 0.822 920 K CB -1.536 30.875 32.500 -0.149 0.000 1.239 920 K HN 0.428 nan 8.250 nan 0.000 0.489 921 M N -0.479 118.928 119.600 -0.321 0.000 2.589 921 M HA 0.199 4.679 4.480 0.000 0.000 0.344 921 M C 1.421 177.539 176.300 -0.302 0.000 1.168 921 M CA 0.266 55.381 55.300 -0.308 0.000 0.956 921 M CB 0.944 33.342 32.600 -0.337 0.000 1.370 921 M HN 0.255 nan 8.290 nan 0.000 0.518 922 G N 0.908 109.534 108.800 -0.289 0.000 2.479 922 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 922 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 922 G C 1.542 176.306 174.900 -0.227 0.000 1.115 922 G CA 1.070 46.026 45.100 -0.239 0.000 0.757 922 G HN 0.653 nan 8.290 nan 0.000 0.560 923 R N -0.770 119.532 120.500 -0.330 0.000 2.159 923 R HA -0.102 4.238 4.340 0.000 0.000 0.237 923 R C 1.271 177.346 176.300 -0.376 0.000 1.131 923 R CA 1.314 57.175 56.100 -0.398 0.000 0.982 923 R CB -0.604 29.366 30.300 -0.550 0.000 0.868 923 R HN 0.426 nan 8.270 nan 0.000 0.453 924 Y N 1.400 121.680 120.300 -0.034 0.000 2.470 924 Y HA 0.240 4.790 4.550 0.001 0.000 0.284 924 Y C 1.584 177.544 175.900 0.100 0.000 1.188 924 Y CA -0.579 57.568 58.100 0.079 0.000 1.269 924 Y CB 0.054 38.629 38.460 0.191 0.000 1.094 924 Y HN 0.137 nan 8.280 nan 0.000 0.518 925 E N 0.830 121.070 120.200 0.066 0.000 2.049 925 E HA -0.260 4.091 4.350 0.000 0.000 0.198 925 E C 1.421 178.105 176.600 0.140 0.000 1.007 925 E CA 1.993 58.420 56.400 0.045 0.000 0.809 925 E CB 0.065 29.750 29.700 -0.025 0.000 0.749 925 E HN 0.552 nan 8.360 nan 0.000 0.450 926 E N 0.284 120.553 120.200 0.114 0.000 2.110 926 E HA -0.120 4.230 4.350 0.000 0.000 0.193 926 E C 2.148 178.843 176.600 0.159 0.000 0.988 926 E CA 1.147 57.614 56.400 0.111 0.000 0.804 926 E CB -0.049 29.693 29.700 0.071 0.000 0.745 926 E HN 0.020 nan 8.360 nan 0.000 0.458 927 S N 0.202 116.029 115.700 0.210 0.000 2.368 927 S HA -0.126 4.344 4.470 0.000 0.000 0.225 927 S C 1.645 176.385 174.600 0.233 0.000 1.030 927 S CA 0.923 59.250 58.200 0.211 0.000 0.999 927 S CB -0.350 63.001 63.200 0.251 0.000 0.844 927 S HN 0.163 nan 8.310 nan 0.000 0.459 928 F N 1.986 122.017 119.950 0.135 0.000 2.102 928 F HA -0.085 4.443 4.527 0.001 0.000 0.298 928 F C 2.598 178.520 175.800 0.203 0.000 1.105 928 F CA 0.849 58.961 58.000 0.186 0.000 1.239 928 F CB -0.928 38.161 39.000 0.147 0.000 0.991 928 F HN 0.174 nan 8.300 nan 0.000 0.474 929 A N -0.222 122.786 122.820 0.314 0.000 1.877 929 A HA -0.088 4.232 4.320 0.000 0.000 0.216 929 A C 2.370 180.024 177.584 0.118 0.000 1.186 929 A CA 1.868 54.014 52.037 0.181 0.000 0.620 929 A CB -1.373 17.703 19.000 0.126 0.000 0.822 929 A HN 0.313 nan 8.150 nan 0.000 0.443 930 A N -0.494 122.392 122.820 0.110 0.000 2.015 930 A HA 0.274 4.594 4.320 0.000 0.000 0.219 930 A C 2.312 179.924 177.584 0.046 0.000 1.163 930 A CA 1.676 53.752 52.037 0.066 0.000 0.646 930 A CB -0.718 18.320 19.000 0.063 0.000 0.806 930 A HN 1.047 nan 8.150 nan 0.000 0.448 931 A N -1.692 121.177 122.820 0.081 0.000 2.167 931 A HA 0.387 4.707 4.320 0.000 0.000 0.214 931 A C 1.762 179.274 177.584 -0.120 0.000 1.151 931 A CA 1.291 53.359 52.037 0.051 0.000 0.735 931 A CB -0.811 18.313 19.000 0.206 0.000 0.802 931 A HN 1.871 nan 8.150 nan 0.000 0.467 932 G N -2.106 106.641 108.800 -0.089 0.000 2.130 932 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 932 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 932 G C -0.119 174.582 174.900 -0.332 0.000 0.999 932 G CA -0.011 44.968 45.100 -0.202 0.000 0.686 932 G HN 0.355 nan 8.290 nan 0.000 0.515 933 F N 1.568 121.534 119.950 0.027 0.000 2.509 933 F HA 0.534 5.061 4.527 -0.000 0.000 0.344 933 F C 1.536 177.388 175.800 0.086 0.000 1.197 933 F CA 0.160 58.202 58.000 0.069 0.000 1.294 933 F CB 1.102 40.169 39.000 0.110 0.000 1.643 933 F HN 0.117 nan 8.300 nan 0.000 0.596 934 G N -0.186 108.669 108.800 0.092 0.000 3.159 934 G HA2 0.168 4.128 3.960 0.000 0.000 0.232 934 G HA3 0.168 4.128 3.960 0.000 0.000 0.232 934 G C 0.183 175.042 174.900 -0.069 0.000 1.116 934 G CA 0.123 45.236 45.100 0.022 0.000 0.767 934 G HN 0.442 nan 8.290 nan 0.000 0.547 935 S N -1.127 114.532 115.700 -0.068 0.000 2.568 935 S HA 0.602 5.072 4.470 0.000 0.000 0.293 935 S C 0.226 174.745 174.600 -0.135 0.000 1.089 935 S CA -0.689 57.447 58.200 -0.106 0.000 0.945 935 S CB 1.479 64.678 63.200 -0.001 0.000 1.077 935 S HN -0.104 nan 8.310 nan 0.000 0.485 936 F N 0.917 120.885 119.950 0.030 0.000 2.407 936 F HA 0.116 4.642 4.527 -0.001 0.000 0.299 936 F C 2.608 178.401 175.800 -0.012 0.000 1.097 936 F CA 0.904 58.885 58.000 -0.033 0.000 1.422 936 F CB -0.216 38.743 39.000 -0.069 0.000 1.067 936 F HN 0.751 nan 8.300 nan 0.000 0.539 937 E N 0.943 121.242 120.200 0.165 0.000 2.058 937 E HA -0.203 4.147 4.350 0.000 0.000 0.194 937 E C 2.212 178.873 176.600 0.102 0.000 0.997 937 E CA 1.376 57.839 56.400 0.106 0.000 0.801 937 E CB -0.324 29.421 29.700 0.074 0.000 0.746 937 E HN 0.390 nan 8.360 nan 0.000 0.450 938 L N 0.432 121.721 121.223 0.110 0.000 2.023 938 L HA -0.151 4.189 4.340 0.000 0.000 0.205 938 L C 2.817 179.846 176.870 0.265 0.000 1.073 938 L CA 1.286 56.225 54.840 0.165 0.000 0.745 938 L CB -0.665 41.470 42.059 0.127 0.000 0.900 938 L HN 0.107 nan 8.230 nan 0.000 0.435 939 V N -2.618 117.447 119.914 0.251 0.000 2.594 939 V HA -0.201 3.919 4.120 0.000 0.000 0.253 939 V C 2.519 178.668 176.094 0.092 0.000 1.069 939 V CA 1.864 64.280 62.300 0.193 0.000 1.082 939 V CB -0.945 30.953 31.823 0.125 0.000 0.680 939 V HN 0.567 nan 8.190 nan 0.000 0.469 940 S N 0.112 115.862 115.700 0.084 0.000 2.474 940 S HA -0.139 4.331 4.470 0.000 0.000 0.235 940 S C 1.739 176.375 174.600 0.060 0.000 0.997 940 S CA 1.300 59.531 58.200 0.051 0.000 0.949 940 S CB -0.537 62.691 63.200 0.047 0.000 0.766 940 S HN 0.812 nan 8.310 nan 0.000 0.517 941 Q N -0.013 119.839 119.800 0.087 0.000 2.219 941 Q HA 0.437 4.777 4.340 0.000 0.000 0.209 941 Q C 0.013 176.065 176.000 0.085 0.000 0.854 941 Q CA -0.365 55.486 55.803 0.080 0.000 0.960 941 Q CB 0.320 29.109 28.738 0.085 0.000 1.116 941 Q HN 0.580 nan 8.270 nan 0.000 0.500 942 I N 2.188 122.803 120.570 0.075 0.000 2.752 942 I HA -0.078 4.092 4.170 0.000 0.000 0.287 942 I C 0.297 176.412 176.117 -0.003 0.000 1.188 942 I CA 0.339 61.640 61.300 0.001 0.000 1.427 942 I CB 0.619 38.553 38.000 -0.110 0.000 1.365 942 I HN 0.113 nan 8.210 nan 0.000 0.585 943 S N 5.295 120.979 115.700 -0.025 0.000 2.715 943 S HA 0.651 5.121 4.470 0.000 0.000 0.307 943 S C 0.807 175.381 174.600 -0.045 0.000 1.119 943 S CA -0.271 57.920 58.200 -0.016 0.000 0.937 943 S CB 1.492 64.693 63.200 0.001 0.000 1.150 943 S HN 0.757 nan 8.310 nan 0.000 0.521 944 A N 0.389 123.192 122.820 -0.029 0.000 1.940 944 A HA -0.134 4.186 4.320 0.000 0.000 0.219 944 A C 2.032 179.583 177.584 -0.054 0.000 1.176 944 A CA 2.021 54.035 52.037 -0.038 0.000 0.631 944 A CB -1.262 17.726 19.000 -0.021 0.000 0.814 944 A HN 0.983 nan 8.150 nan 0.000 0.446 945 E N -0.232 119.944 120.200 -0.039 0.000 2.077 945 E HA -0.217 4.133 4.350 0.000 0.000 0.193 945 E C 1.314 177.883 176.600 -0.052 0.000 0.989 945 E CA 1.264 57.642 56.400 -0.035 0.000 0.800 945 E CB -0.125 29.567 29.700 -0.014 0.000 0.746 945 E HN 0.588 nan 8.360 nan 0.000 0.452 946 D N 0.688 121.049 120.400 -0.064 0.000 2.104 946 D HA -0.190 4.450 4.640 0.000 0.000 0.194 946 D C 2.190 178.355 176.300 -0.225 0.000 0.994 946 D CA 0.969 54.910 54.000 -0.099 0.000 0.830 946 D CB -0.258 40.462 40.800 -0.134 0.000 0.959 946 D HN 0.291 nan 8.370 nan 0.000 0.452 947 L N 0.226 121.295 121.223 -0.256 0.000 2.042 947 L HA -0.192 4.148 4.340 0.000 0.000 0.210 947 L C 2.578 179.321 176.870 -0.211 0.000 1.076 947 L CA 0.501 55.168 54.840 -0.289 0.000 0.749 947 L CB -0.389 41.550 42.059 -0.199 0.000 0.893 947 L HN 0.056 nan 8.230 nan 0.000 0.432 948 L N 0.087 121.231 121.223 -0.132 0.000 2.017 948 L HA -0.227 4.114 4.340 0.000 0.000 0.208 948 L C 2.815 179.641 176.870 -0.074 0.000 1.073 948 L CA 1.723 56.510 54.840 -0.089 0.000 0.745 948 L CB -0.538 41.488 42.059 -0.056 0.000 0.894 948 L HN 0.127 nan 8.230 nan 0.000 0.432 949 R N -0.461 119.999 120.500 -0.067 0.000 2.081 949 R HA -0.151 4.189 4.340 0.000 0.000 0.235 949 R C 2.361 178.634 176.300 -0.046 0.000 1.131 949 R CA 1.783 57.860 56.100 -0.038 0.000 0.960 949 R CB -0.384 29.909 30.300 -0.012 0.000 0.856 949 R HN 0.419 nan 8.270 nan 0.000 0.436 950 I N -0.371 120.135 120.570 -0.107 0.000 2.315 950 I HA -0.206 3.964 4.170 0.000 0.000 0.251 950 I C 1.316 177.400 176.117 -0.055 0.000 1.125 950 I CA 1.767 62.987 61.300 -0.132 0.000 1.392 950 I CB -0.116 37.653 38.000 -0.386 0.000 1.065 950 I HN 0.692 nan 8.210 nan 0.000 0.424 951 G N 0.026 108.788 108.800 -0.064 0.000 2.148 951 G HA2 -0.168 3.792 3.960 0.000 0.000 0.157 951 G HA3 -0.168 3.792 3.960 0.000 0.000 0.157 951 G C 0.087 174.979 174.900 -0.012 0.000 1.012 951 G CA -0.228 44.878 45.100 0.009 0.000 0.677 951 G HN 0.085 nan 8.290 nan 0.000 0.506 952 V N 2.906 122.694 119.914 -0.210 0.000 2.276 952 V HA 0.346 4.466 4.120 0.000 0.000 0.249 952 V C 1.865 177.885 176.094 -0.123 0.000 1.160 952 V CA 0.991 63.076 62.300 -0.359 0.000 1.042 952 V CB 0.095 31.568 31.823 -0.582 0.000 1.224 952 V HN 0.651 nan 8.190 nan 0.000 0.496 953 T N 1.919 116.464 114.554 -0.016 0.000 3.043 953 T HA 0.153 4.503 4.350 0.000 0.000 0.263 953 T C 0.596 175.271 174.700 -0.043 0.000 1.094 953 T CA 0.372 62.461 62.100 -0.019 0.000 1.127 953 T CB -0.067 68.805 68.868 0.006 0.000 0.905 953 T HN 0.342 nan 8.240 nan 0.000 0.490 954 L N 1.660 122.840 121.223 -0.070 0.000 2.281 954 L HA 0.533 4.873 4.340 0.000 0.000 0.285 954 L C 1.771 178.600 176.870 -0.069 0.000 1.074 954 L CA -0.577 54.182 54.840 -0.135 0.000 0.817 954 L CB 0.946 42.769 42.059 -0.393 0.000 1.168 954 L HN 0.194 nan 8.230 nan 0.000 0.434 955 A N 3.438 126.232 122.820 -0.044 0.000 1.972 955 A HA -0.102 4.218 4.320 0.000 0.000 0.219 955 A C 2.143 179.740 177.584 0.021 0.000 1.169 955 A CA 1.700 53.730 52.037 -0.011 0.000 0.635 955 A CB -0.786 18.208 19.000 -0.010 0.000 0.810 955 A HN 0.939 nan 8.150 nan 0.000 0.446 956 G N -1.072 107.740 108.800 0.020 0.000 2.440 956 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 956 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 956 G C 1.433 176.447 174.900 0.189 0.000 1.154 956 G CA 1.179 46.328 45.100 0.081 0.000 0.767 956 G HN 0.801 nan 8.290 nan 0.000 0.552 957 H N -0.210 118.881 119.070 0.035 0.000 2.395 957 H HA -0.012 4.544 4.556 0.001 0.000 0.299 957 H C 2.914 178.242 175.328 0.000 0.000 1.070 957 H CA 0.946 57.022 56.048 0.046 0.000 1.356 957 H CB 0.189 30.021 29.762 0.117 0.000 1.401 957 H HN 0.398 nan 8.280 nan 0.000 0.524 958 Q N 0.814 120.675 119.800 0.101 0.000 2.061 958 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 958 Q C 2.234 178.267 176.000 0.055 0.000 0.984 958 Q CA 1.092 56.916 55.803 0.034 0.000 0.846 958 Q CB 0.136 28.873 28.738 -0.001 0.000 0.902 958 Q HN 0.241 nan 8.270 nan 0.000 0.421 959 K N 1.039 121.475 120.400 0.060 0.000 2.032 959 K HA -0.186 4.134 4.320 0.000 0.000 0.209 959 K C 1.900 178.545 176.600 0.075 0.000 1.048 959 K CA 1.375 57.698 56.287 0.059 0.000 0.927 959 K CB -0.364 32.168 32.500 0.053 0.000 0.712 959 K HN 0.146 nan 8.250 nan 0.000 0.441 960 K N 0.778 121.227 120.400 0.082 0.000 2.057 960 K HA -0.046 4.275 4.320 0.000 0.000 0.207 960 K C 2.227 178.885 176.600 0.096 0.000 1.049 960 K CA 0.988 57.320 56.287 0.076 0.000 0.931 960 K CB -0.093 32.432 32.500 0.043 0.000 0.714 960 K HN 0.006 nan 8.250 nan 0.000 0.440 961 I N 0.967 121.591 120.570 0.091 0.000 2.202 961 I HA -0.281 3.889 4.170 0.000 0.000 0.242 961 I C 2.128 178.394 176.117 0.248 0.000 1.091 961 I CA 1.086 62.484 61.300 0.162 0.000 1.368 961 I CB -0.159 37.922 38.000 0.135 0.000 1.058 961 I HN 0.174 nan 8.210 nan 0.000 0.410 962 L N 0.394 121.711 121.223 0.156 0.000 2.131 962 L HA -0.178 4.163 4.340 0.000 0.000 0.210 962 L C 2.750 179.689 176.870 0.115 0.000 1.092 962 L CA 1.166 56.081 54.840 0.125 0.000 0.759 962 L CB -0.670 41.430 42.059 0.069 0.000 0.903 962 L HN 0.243 nan 8.230 nan 0.000 0.435 963 A N -1.200 121.688 122.820 0.113 0.000 1.968 963 A HA -0.179 4.141 4.320 0.000 0.000 0.217 963 A C 2.532 180.215 177.584 0.165 0.000 1.169 963 A CA 1.785 53.873 52.037 0.086 0.000 0.638 963 A CB -0.451 18.600 19.000 0.085 0.000 0.812 963 A HN 0.335 nan 8.150 nan 0.000 0.446 964 S N -0.391 115.484 115.700 0.291 0.000 2.371 964 S HA -0.123 4.347 4.470 0.000 0.000 0.224 964 S C 2.037 176.903 174.600 0.444 0.000 1.029 964 S CA 1.734 60.215 58.200 0.468 0.000 0.978 964 S CB -0.588 62.942 63.200 0.550 0.000 0.833 964 S HN 0.956 nan 8.310 nan 0.000 0.466 965 V N 0.166 120.258 119.914 0.297 0.000 2.667 965 V HA -0.011 4.109 4.120 0.000 0.000 0.252 965 V C 2.134 178.282 176.094 0.090 0.000 1.065 965 V CA 1.940 64.314 62.300 0.123 0.000 1.083 965 V CB -1.130 30.733 31.823 0.066 0.000 0.692 965 V HN 0.528 nan 8.190 nan 0.000 0.468 966 Q N 0.115 119.948 119.800 0.055 0.000 2.268 966 Q HA -0.231 4.109 4.340 0.000 0.000 0.210 966 Q C 0.374 176.299 176.000 -0.124 0.000 0.988 966 Q CA 1.753 57.520 55.803 -0.059 0.000 0.883 966 Q CB -0.357 28.306 28.738 -0.125 0.000 0.911 966 Q HN 0.910 nan 8.270 nan 0.000 0.430 967 H N -0.309 118.779 119.070 0.029 0.000 3.330 967 H HA 0.158 4.714 4.556 0.001 0.000 0.260 967 H C 0.861 176.180 175.328 -0.015 0.000 1.439 967 H CA 0.146 56.199 56.048 0.010 0.000 1.540 967 H CB -0.802 28.970 29.762 0.017 0.000 1.698 967 H HN 0.269 nan 8.280 nan 0.000 0.516 968 M N 0.000 119.631 119.600 0.052 0.000 2.572 968 M HA 0.000 4.480 4.480 0.000 0.000 0.227 968 M CA 0.000 55.314 55.300 0.023 0.000 0.988 968 M CB 0.000 32.609 32.600 0.014 0.000 1.302 968 M HN 0.000 nan 8.290 nan 0.000 0.411