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 3kka_1_C DATA FIRST_RESID 907 DATA SEQUENCE TVSEWLESIK MQQYTEHFMA AGYTAIEKVV QMTNDDIKRI GVRLPGHQKR DATA SEQUENCE IAYSLLGLK 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 907 T HA 0.000 nan 4.350 nan 0.000 0.228 907 T C 0.000 174.763 174.700 0.106 0.000 1.109 907 T CA 0.000 62.140 62.100 0.067 0.000 1.349 907 T CB 0.000 68.905 68.868 0.062 0.000 0.612 908 V N 1.696 121.689 119.914 0.131 0.000 2.427 908 V HA -0.092 4.028 4.120 0.000 0.000 0.248 908 V C 2.971 179.177 176.094 0.186 0.000 1.051 908 V CA 2.173 64.604 62.300 0.218 0.000 1.048 908 V CB -0.935 31.019 31.823 0.219 0.000 0.666 908 V HN 1.069 nan 8.190 nan 0.000 0.456 909 S N 0.539 116.303 115.700 0.106 0.000 2.374 909 S HA -0.298 4.172 4.470 0.000 0.000 0.227 909 S C 2.233 176.852 174.600 0.031 0.000 1.037 909 S CA 2.457 60.687 58.200 0.049 0.000 1.024 909 S CB -0.315 62.914 63.200 0.049 0.000 0.861 909 S HN 0.754 nan 8.310 nan 0.000 0.456 910 E N 0.510 120.750 120.200 0.067 0.000 2.077 910 E HA -0.188 4.162 4.350 0.000 0.000 0.193 910 E C 1.548 178.200 176.600 0.086 0.000 0.989 910 E CA 1.713 58.150 56.400 0.062 0.000 0.800 910 E CB -1.597 28.146 29.700 0.071 0.000 0.746 910 E HN 0.918 nan 8.360 nan 0.000 0.452 911 W N 0.872 122.134 121.300 -0.064 0.000 2.332 911 W HA -0.091 4.569 4.660 -0.000 0.000 0.321 911 W C 2.045 178.504 176.519 -0.101 0.000 1.219 911 W CA 2.088 59.385 57.345 -0.081 0.000 1.277 911 W CB -0.676 28.723 29.460 -0.102 0.000 1.161 911 W HN 0.222 nan 8.180 nan 0.000 0.476 912 L N 0.737 121.620 121.223 -0.567 0.000 2.079 912 L HA -0.220 4.121 4.340 0.000 0.000 0.210 912 L C 2.564 179.199 176.870 -0.390 0.000 1.081 912 L CA 1.893 56.284 54.840 -0.750 0.000 0.752 912 L CB -0.915 40.794 42.059 -0.584 0.000 0.896 912 L HN 0.085 nan 8.230 nan 0.000 0.433 913 E N -0.381 119.690 120.200 -0.216 0.000 2.150 913 E HA -0.189 4.161 4.350 0.000 0.000 0.193 913 E C 2.326 178.853 176.600 -0.122 0.000 0.985 913 E CA 1.452 57.773 56.400 -0.132 0.000 0.814 913 E CB -0.003 29.656 29.700 -0.068 0.000 0.752 913 E HN 0.571 nan 8.360 nan 0.000 0.466 914 S N 0.952 116.577 115.700 -0.125 0.000 2.461 914 S HA -0.075 4.395 4.470 0.000 0.000 0.228 914 S C 1.931 176.466 174.600 -0.107 0.000 1.005 914 S CA 0.554 58.705 58.200 -0.081 0.000 0.942 914 S CB -0.458 62.726 63.200 -0.026 0.000 0.776 914 S HN 0.401 nan 8.310 nan 0.000 0.514 915 I N -2.537 117.917 120.570 -0.193 0.000 3.928 915 I HA 0.452 4.622 4.170 0.000 0.000 0.335 915 I C 0.067 176.084 176.117 -0.167 0.000 1.325 915 I CA -0.619 60.573 61.300 -0.180 0.000 1.107 915 I CB -0.414 37.441 38.000 -0.242 0.000 1.014 915 I HN -0.026 nan 8.210 nan 0.000 0.400 916 K N 1.543 121.848 120.400 -0.157 0.000 3.096 916 K HA -0.113 4.207 4.320 0.000 0.000 0.266 916 K C 0.153 176.651 176.600 -0.168 0.000 1.043 916 K CA 0.564 56.771 56.287 -0.135 0.000 0.758 916 K CB -0.953 31.491 32.500 -0.092 0.000 1.260 916 K HN 0.464 nan 8.250 nan 0.000 0.481 917 M N 0.353 119.830 119.600 -0.205 0.000 2.705 917 M HA 0.001 4.482 4.480 0.000 0.000 0.387 917 M C 1.471 177.706 176.300 -0.109 0.000 1.204 917 M CA 0.182 55.385 55.300 -0.163 0.000 0.905 917 M CB 0.838 33.315 32.600 -0.205 0.000 1.394 917 M HN 0.214 nan 8.290 nan 0.000 0.515 918 Q N 1.048 120.768 119.800 -0.132 0.000 2.488 918 Q HA -0.122 4.219 4.340 0.000 0.000 0.211 918 Q C 1.414 177.380 176.000 -0.057 0.000 0.967 918 Q CA 0.937 56.687 55.803 -0.088 0.000 0.926 918 Q CB -0.412 28.278 28.738 -0.081 0.000 0.992 918 Q HN 0.732 nan 8.270 nan 0.000 0.506 919 Q N 0.032 119.753 119.800 -0.133 0.000 2.291 919 Q HA -0.157 4.183 4.340 0.000 0.000 0.205 919 Q C 0.434 176.304 176.000 -0.216 0.000 0.970 919 Q CA 1.148 56.823 55.803 -0.214 0.000 0.876 919 Q CB -0.463 28.061 28.738 -0.356 0.000 0.935 919 Q HN 0.563 nan 8.270 nan 0.000 0.455 920 Y N 1.223 121.583 120.300 0.100 0.000 2.461 920 Y HA 0.150 4.700 4.550 0.000 0.000 0.277 920 Y C 2.157 178.323 175.900 0.444 0.000 1.182 920 Y CA 0.503 58.761 58.100 0.264 0.000 1.276 920 Y CB 0.453 39.096 38.460 0.305 0.000 1.087 920 Y HN 0.088 nan 8.280 nan 0.000 0.519 921 T N 0.081 114.834 114.554 0.332 0.000 2.652 921 T HA -0.231 4.120 4.350 0.000 0.000 0.267 921 T C 1.593 176.484 174.700 0.319 0.000 1.039 921 T CA 1.926 64.186 62.100 0.267 0.000 1.153 921 T CB -0.139 68.798 68.868 0.115 0.000 0.863 921 T HN 0.441 nan 8.240 nan 0.000 0.428 922 E N -0.127 120.208 120.200 0.226 0.000 2.204 922 E HA -0.127 4.224 4.350 0.000 0.000 0.194 922 E C 2.216 178.886 176.600 0.117 0.000 0.989 922 E CA 0.681 57.160 56.400 0.133 0.000 0.824 922 E CB -0.087 29.636 29.700 0.039 0.000 0.756 922 E HN 0.603 nan 8.360 nan 0.000 0.477 923 H N -0.742 118.449 119.070 0.201 0.000 2.357 923 H HA -0.090 4.466 4.556 0.001 0.000 0.301 923 H C 1.895 177.295 175.328 0.120 0.000 1.082 923 H CA 1.150 57.286 56.048 0.147 0.000 1.342 923 H CB -0.109 29.750 29.762 0.163 0.000 1.389 923 H HN 0.194 nan 8.280 nan 0.000 0.511 924 F N 0.721 120.847 119.950 0.294 0.000 2.102 924 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 924 F C 2.858 178.809 175.800 0.252 0.000 1.105 924 F CA 1.068 59.232 58.000 0.273 0.000 1.239 924 F CB -0.331 38.830 39.000 0.268 0.000 0.991 924 F HN 0.031 nan 8.300 nan 0.000 0.474 925 M N -0.820 118.994 119.600 0.357 0.000 2.296 925 M HA -0.130 4.350 4.480 0.000 0.000 0.265 925 M C 2.335 178.718 176.300 0.137 0.000 1.064 925 M CA 1.263 56.694 55.300 0.219 0.000 1.109 925 M CB -0.417 32.281 32.600 0.163 0.000 1.396 925 M HN 0.199 nan 8.290 nan 0.000 0.430 926 A N 0.285 123.172 122.820 0.112 0.000 1.873 926 A HA 0.035 4.355 4.320 0.000 0.000 0.215 926 A C 2.172 179.792 177.584 0.059 0.000 1.186 926 A CA 1.633 53.702 52.037 0.053 0.000 0.616 926 A CB -0.760 18.240 19.000 0.001 0.000 0.823 926 A HN 0.469 nan 8.150 nan 0.000 0.442 927 A N -1.750 121.134 122.820 0.107 0.000 2.239 927 A HA 0.392 4.712 4.320 0.000 0.000 0.209 927 A C 1.796 179.370 177.584 -0.017 0.000 1.171 927 A CA 1.276 53.372 52.037 0.099 0.000 0.768 927 A CB -1.076 18.055 19.000 0.218 0.000 0.790 927 A HN 1.898 nan 8.150 nan 0.000 0.478 928 G N -2.258 106.540 108.800 -0.003 0.000 2.195 928 G HA2 -0.307 3.654 3.960 0.000 0.000 0.246 928 G HA3 -0.307 3.654 3.960 0.000 0.000 0.246 928 G C 0.113 174.938 174.900 -0.125 0.000 0.984 928 G CA 0.262 45.303 45.100 -0.099 0.000 0.633 928 G HN 0.509 nan 8.290 nan 0.000 0.525 929 Y N 2.596 122.964 120.300 0.112 0.000 2.532 929 Y HA 0.352 4.902 4.550 0.000 0.000 0.337 929 Y C 2.091 178.102 175.900 0.184 0.000 1.274 929 Y CA 0.782 58.979 58.100 0.162 0.000 1.817 929 Y CB 0.065 38.687 38.460 0.269 0.000 1.769 929 Y HN 0.290 nan 8.280 nan 0.000 0.447 930 T N -2.431 112.237 114.554 0.190 0.000 2.990 930 T HA 0.481 4.831 4.350 0.000 0.000 0.249 930 T C 0.786 175.554 174.700 0.113 0.000 1.039 930 T CA 0.163 62.352 62.100 0.149 0.000 1.036 930 T CB 0.307 69.227 68.868 0.087 0.000 0.994 930 T HN 0.334 nan 8.240 nan 0.000 0.489 931 A N 1.197 124.071 122.820 0.091 0.000 2.337 931 A HA 0.733 5.053 4.320 0.000 0.000 0.331 931 A C 1.104 178.708 177.584 0.034 0.000 1.137 931 A CA -0.812 51.257 52.037 0.053 0.000 0.807 931 A CB 0.647 19.663 19.000 0.027 0.000 1.250 931 A HN 0.117 nan 8.150 nan 0.000 0.468 932 I N 1.046 121.611 120.570 -0.009 0.000 2.286 932 I HA -0.191 3.979 4.170 0.000 0.000 0.248 932 I C 2.485 178.546 176.117 -0.093 0.000 1.115 932 I CA 1.899 63.147 61.300 -0.087 0.000 1.392 932 I CB -0.921 37.024 38.000 -0.092 0.000 1.065 932 I HN 0.918 nan 8.210 nan 0.000 0.418 933 E N 1.649 121.822 120.200 -0.045 0.000 2.268 933 E HA -0.191 4.159 4.350 0.000 0.000 0.195 933 E C 2.084 178.678 176.600 -0.010 0.000 0.995 933 E CA 1.511 57.890 56.400 -0.036 0.000 0.836 933 E CB -0.498 29.189 29.700 -0.023 0.000 0.763 933 E HN 0.487 nan 8.360 nan 0.000 0.491 934 K N 2.155 122.567 120.400 0.021 0.000 2.062 934 K HA 0.042 4.362 4.320 0.000 0.000 0.205 934 K C 2.467 179.171 176.600 0.174 0.000 1.051 934 K CA 1.433 57.768 56.287 0.080 0.000 0.941 934 K CB -1.540 31.004 32.500 0.073 0.000 0.719 934 K HN 0.217 nan 8.250 nan 0.000 0.440 935 V N -0.807 119.167 119.914 0.101 0.000 2.720 935 V HA -0.155 3.966 4.120 0.000 0.000 0.256 935 V C 2.127 178.154 176.094 -0.113 0.000 1.082 935 V CA 1.847 64.138 62.300 -0.015 0.000 1.101 935 V CB -0.676 30.955 31.823 -0.319 0.000 0.693 935 V HN 0.223 nan 8.190 nan 0.000 0.479 936 V N 0.193 120.048 119.914 -0.098 0.000 2.407 936 V HA -0.268 3.852 4.120 0.000 0.000 0.248 936 V C 2.712 178.789 176.094 -0.028 0.000 1.055 936 V CA 2.374 64.621 62.300 -0.089 0.000 1.049 936 V CB -0.964 30.812 31.823 -0.077 0.000 0.662 936 V HN 0.556 nan 8.190 nan 0.000 0.455 937 Q N -0.766 119.052 119.800 0.030 0.000 2.508 937 Q HA 0.013 4.353 4.340 0.000 0.000 0.214 937 Q C 0.921 176.967 176.000 0.077 0.000 0.979 937 Q CA 0.627 56.469 55.803 0.063 0.000 0.911 937 Q CB -0.232 28.566 28.738 0.100 0.000 0.969 937 Q HN 0.572 nan 8.270 nan 0.000 0.504 938 M N -0.477 119.149 119.600 0.043 0.000 2.248 938 M HA 0.054 4.534 4.480 0.000 0.000 0.337 938 M C 0.378 176.662 176.300 -0.026 0.000 1.121 938 M CA 0.583 55.870 55.300 -0.022 0.000 1.155 938 M CB 0.869 33.388 32.600 -0.135 0.000 1.514 938 M HN -0.060 nan 8.290 nan 0.000 0.452 939 T N 0.176 114.711 114.554 -0.032 0.000 2.910 939 T HA 0.292 4.642 4.350 0.000 0.000 0.287 939 T C 0.833 175.503 174.700 -0.050 0.000 1.050 939 T CA -0.662 61.418 62.100 -0.033 0.000 1.011 939 T CB 1.131 69.990 68.868 -0.016 0.000 1.195 939 T HN 0.667 nan 8.240 nan 0.000 0.540 940 N N 1.178 119.847 118.700 -0.052 0.000 2.120 940 N HA -0.104 4.637 4.740 0.000 0.000 0.188 940 N C 1.268 176.743 175.510 -0.058 0.000 1.024 940 N CA 1.562 54.576 53.050 -0.060 0.000 0.852 940 N CB -0.117 38.330 38.487 -0.067 0.000 1.003 940 N HN 0.556 nan 8.380 nan 0.000 0.424 941 D N 0.811 121.184 120.400 -0.045 0.000 2.123 941 D HA -0.161 4.479 4.640 0.000 0.000 0.196 941 D C 1.078 177.350 176.300 -0.047 0.000 0.992 941 D CA 1.071 55.048 54.000 -0.038 0.000 0.833 941 D CB -0.547 40.240 40.800 -0.021 0.000 0.954 941 D HN 0.314 nan 8.370 nan 0.000 0.455 942 D N 0.562 120.932 120.400 -0.050 0.000 2.144 942 D HA -0.089 4.552 4.640 0.000 0.000 0.199 942 D C 2.359 178.562 176.300 -0.162 0.000 0.984 942 D CA 0.369 54.325 54.000 -0.073 0.000 0.834 942 D CB -0.261 40.497 40.800 -0.069 0.000 0.955 942 D HN 0.314 nan 8.370 nan 0.000 0.465 943 I N 0.784 121.260 120.570 -0.157 0.000 2.226 943 I HA -0.246 3.925 4.170 0.000 0.000 0.245 943 I C 2.475 178.474 176.117 -0.196 0.000 1.100 943 I CA 1.106 62.296 61.300 -0.184 0.000 1.374 943 I CB -0.161 37.788 38.000 -0.085 0.000 1.057 943 I HN -0.069 nan 8.210 nan 0.000 0.413 944 K N 1.099 121.421 120.400 -0.130 0.000 2.228 944 K HA -0.145 4.175 4.320 0.000 0.000 0.202 944 K C 2.383 178.929 176.600 -0.091 0.000 1.051 944 K CA 0.621 56.843 56.287 -0.108 0.000 0.960 944 K CB 0.014 32.471 32.500 -0.071 0.000 0.743 944 K HN 0.150 nan 8.250 nan 0.000 0.458 945 R N 0.982 121.434 120.500 -0.080 0.000 2.096 945 R HA -0.087 4.253 4.340 0.000 0.000 0.235 945 R C 1.954 178.225 176.300 -0.047 0.000 1.127 945 R CA 1.208 57.281 56.100 -0.045 0.000 0.968 945 R CB -0.268 30.021 30.300 -0.019 0.000 0.861 945 R HN 0.290 nan 8.270 nan 0.000 0.440 946 I N -0.031 120.468 120.570 -0.118 0.000 3.176 946 I HA -0.040 4.130 4.170 0.000 0.000 0.275 946 I C 0.843 176.934 176.117 -0.044 0.000 1.298 946 I CA 1.284 62.509 61.300 -0.125 0.000 1.445 946 I CB 0.167 37.936 38.000 -0.385 0.000 1.075 946 I HN 0.646 nan 8.210 nan 0.000 0.482 947 G N -0.036 108.717 108.800 -0.078 0.000 2.192 947 G HA2 -0.202 3.758 3.960 0.000 0.000 0.193 947 G HA3 -0.202 3.758 3.960 0.000 0.000 0.193 947 G C 0.279 175.094 174.900 -0.140 0.000 0.999 947 G CA -0.015 45.046 45.100 -0.066 0.000 0.659 947 G HN 0.091 nan 8.290 nan 0.000 0.503 948 V N 1.519 121.266 119.914 -0.279 0.000 2.390 948 V HA 0.513 4.634 4.120 0.000 0.000 0.260 948 V C 1.659 177.651 176.094 -0.170 0.000 1.043 948 V CA 1.581 63.629 62.300 -0.419 0.000 1.047 948 V CB -0.096 31.354 31.823 -0.623 0.000 1.066 948 V HN 0.733 nan 8.190 nan 0.000 0.481 949 R N 4.382 124.854 120.500 -0.047 0.000 2.167 949 R HA 0.368 4.708 4.340 0.000 0.000 0.201 949 R C 0.919 177.200 176.300 -0.032 0.000 1.024 949 R CA 0.303 56.388 56.100 -0.026 0.000 1.053 949 R CB -0.357 29.946 30.300 0.005 0.000 0.987 949 R HN 0.634 nan 8.270 nan 0.000 0.493 950 L N 2.535 123.741 121.223 -0.028 0.000 2.534 950 L HA 0.130 4.471 4.340 0.000 0.000 0.271 950 L C -1.277 175.542 176.870 -0.084 0.000 1.178 950 L CA -1.580 53.192 54.840 -0.112 0.000 0.907 950 L CB 1.190 43.051 42.059 -0.330 0.000 1.164 950 L HN 0.199 nan 8.230 nan 0.000 0.482 951 P HA -0.152 nan 4.420 nan 0.000 0.216 951 P C 1.421 178.719 177.300 -0.003 0.000 1.150 951 P CA 1.437 64.519 63.100 -0.031 0.000 0.837 951 P CB 0.187 31.872 31.700 -0.025 0.000 0.786 952 G N -0.266 108.524 108.800 -0.017 0.000 2.418 952 G HA2 -0.249 3.712 3.960 0.000 0.000 0.217 952 G HA3 -0.249 3.712 3.960 0.000 0.000 0.217 952 G C 1.397 176.389 174.900 0.153 0.000 1.158 952 G CA 0.702 45.831 45.100 0.049 0.000 0.771 952 G HN 0.264 nan 8.290 nan 0.000 0.545 953 H N 0.398 119.479 119.070 0.018 0.000 2.387 953 H HA -0.050 4.506 4.556 0.000 0.000 0.299 953 H C 2.747 178.038 175.328 -0.062 0.000 1.099 953 H CA 1.497 57.543 56.048 -0.002 0.000 1.315 953 H CB -0.438 29.342 29.762 0.031 0.000 1.380 953 H HN 0.446 nan 8.280 nan 0.000 0.513 954 Q N 0.023 119.852 119.800 0.049 0.000 2.119 954 Q HA -0.132 4.209 4.340 0.000 0.000 0.201 954 Q C 2.282 178.288 176.000 0.009 0.000 0.972 954 Q CA 1.379 57.174 55.803 -0.014 0.000 0.847 954 Q CB 0.115 28.830 28.738 -0.038 0.000 0.903 954 Q HN 0.227 nan 8.270 nan 0.000 0.433 955 K N 0.902 121.333 120.400 0.051 0.000 2.001 955 K HA -0.156 4.165 4.320 0.000 0.000 0.208 955 K C 2.025 178.736 176.600 0.185 0.000 1.048 955 K CA 1.251 57.598 56.287 0.099 0.000 0.932 955 K CB -0.056 32.538 32.500 0.157 0.000 0.715 955 K HN -0.017 nan 8.250 nan 0.000 0.437 956 R N 0.422 121.020 120.500 0.163 0.000 2.080 956 R HA -0.141 4.200 4.340 0.000 0.000 0.236 956 R C 2.184 178.550 176.300 0.111 0.000 1.137 956 R CA 2.152 58.337 56.100 0.143 0.000 0.943 956 R CB -0.438 29.909 30.300 0.077 0.000 0.846 956 R HN 0.251 nan 8.270 nan 0.000 0.431 957 I N 0.791 121.392 120.570 0.052 0.000 2.179 957 I HA -0.232 3.938 4.170 0.000 0.000 0.242 957 I C 2.659 178.872 176.117 0.160 0.000 1.088 957 I CA 1.228 62.571 61.300 0.072 0.000 1.357 957 I CB -0.473 37.551 38.000 0.040 0.000 1.051 957 I HN 0.338 nan 8.210 nan 0.000 0.409 958 A N 0.374 123.229 122.820 0.057 0.000 1.917 958 A HA -0.264 4.056 4.320 0.000 0.000 0.219 958 A C 2.164 179.698 177.584 -0.085 0.000 1.182 958 A CA 1.894 53.898 52.037 -0.054 0.000 0.633 958 A CB -1.011 17.872 19.000 -0.195 0.000 0.819 958 A HN 0.416 nan 8.150 nan 0.000 0.448 959 Y N -0.638 119.707 120.300 0.074 0.000 2.243 959 Y HA -0.053 4.498 4.550 0.000 0.000 0.293 959 Y C 3.128 179.087 175.900 0.097 0.000 1.124 959 Y CA 1.061 59.200 58.100 0.066 0.000 1.159 959 Y CB -0.652 37.836 38.460 0.046 0.000 1.008 959 Y HN 0.301 nan 8.280 nan 0.000 0.527 960 S N 0.205 116.079 115.700 0.289 0.000 2.370 960 S HA -0.177 4.293 4.470 0.000 0.000 0.226 960 S C 2.127 176.934 174.600 0.346 0.000 1.033 960 S CA 1.111 59.502 58.200 0.318 0.000 1.011 960 S CB -0.612 62.776 63.200 0.314 0.000 0.852 960 S HN 0.409 nan 8.310 nan 0.000 0.457 961 L N 1.031 122.437 121.223 0.305 0.000 2.017 961 L HA -0.062 4.278 4.340 0.000 0.000 0.208 961 L C 2.087 178.971 176.870 0.023 0.000 1.073 961 L CA 1.793 56.701 54.840 0.113 0.000 0.745 961 L CB -0.921 41.197 42.059 0.098 0.000 0.894 961 L HN 0.391 nan 8.230 nan 0.000 0.432 962 L N -0.025 121.230 121.223 0.053 0.000 2.131 962 L HA -0.144 4.196 4.340 0.000 0.000 0.210 962 L C 2.584 179.486 176.870 0.054 0.000 1.092 962 L CA 1.123 55.988 54.840 0.040 0.000 0.759 962 L CB -0.814 41.281 42.059 0.060 0.000 0.903 962 L HN 0.391 nan 8.230 nan 0.000 0.435 963 G N -0.201 108.652 108.800 0.089 0.000 2.432 963 G HA2 -0.157 3.804 3.960 0.000 0.000 0.219 963 G HA3 -0.157 3.804 3.960 0.000 0.000 0.219 963 G C 1.078 175.995 174.900 0.030 0.000 1.135 963 G CA 0.102 45.248 45.100 0.076 0.000 0.767 963 G HN 0.276 nan 8.290 nan 0.000 0.550 964 L N 0.679 121.894 121.223 -0.012 0.000 2.727 964 L HA 0.397 4.737 4.340 0.000 0.000 0.237 964 L C 0.325 177.151 176.870 -0.073 0.000 1.370 964 L CA 0.003 54.796 54.840 -0.078 0.000 1.248 964 L CB -0.152 41.781 42.059 -0.211 0.000 1.556 964 L HN 0.073 nan 8.230 nan 0.000 0.420 965 K N 0.000 120.379 120.400 -0.034 0.000 0.000 965 K HA 0.000 4.320 4.320 0.000 0.000 0.000 965 K CA 0.000 56.270 56.287 -0.028 0.000 0.000 965 K CB 0.000 32.486 32.500 -0.024 0.000 0.000 965 K HN 0.000 nan 8.250 nan 0.000 0.000