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_E DATA FIRST_RESID 903 DATA SEQUENCE GVPFRTVSEW LESIKMQQYT EHFMAAGYTA IEKVVQMTND DIKRIGVRLP DATA SEQUENCE GHQKRIAYSL LGLKDQ 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 903 G HA2 0.000 nan 3.960 nan 0.000 0.244 903 G HA3 0.000 3.981 3.960 0.034 0.000 0.244 903 G C 0.000 174.841 174.900 -0.098 0.000 0.946 903 G CA 0.000 45.064 45.100 -0.061 0.000 0.502 904 V N 3.874 123.722 119.914 -0.109 0.000 2.546 904 V HA 0.411 4.552 4.120 0.034 0.000 0.284 904 V C -0.625 175.295 176.094 -0.290 0.000 1.050 904 V CA -0.635 61.544 62.300 -0.202 0.000 0.981 904 V CB 1.618 33.386 31.823 -0.092 0.000 0.990 904 V HN 0.562 nan 8.190 nan 0.000 0.474 905 P HA 0.030 nan 4.420 nan 0.000 0.233 905 P C 0.022 177.147 177.300 -0.292 0.000 1.167 905 P CA 0.430 63.280 63.100 -0.416 0.000 0.770 905 P CB 0.056 31.480 31.700 -0.459 0.000 0.837 906 F N 0.466 120.442 119.950 0.042 0.000 2.445 906 F HA 0.318 4.865 4.527 0.033 0.000 0.359 906 F C 2.025 177.850 175.800 0.043 0.000 1.101 906 F CA -0.952 57.085 58.000 0.061 0.000 1.177 906 F CB 0.701 39.773 39.000 0.119 0.000 1.110 906 F HN -0.315 nan 8.300 nan 0.000 0.522 907 R N 0.636 121.261 120.500 0.209 0.000 2.066 907 R HA -0.044 4.317 4.340 0.034 0.000 0.232 907 R C 0.757 177.136 176.300 0.132 0.000 1.131 907 R CA 1.553 57.730 56.100 0.128 0.000 0.955 907 R CB -0.354 30.002 30.300 0.094 0.000 0.851 907 R HN 0.718 nan 8.270 nan 0.000 0.432 908 T N -3.375 111.270 114.554 0.152 0.000 2.930 908 T HA 0.279 4.649 4.350 0.034 0.000 0.290 908 T C 1.316 176.097 174.700 0.136 0.000 1.052 908 T CA -0.930 61.242 62.100 0.119 0.000 1.017 908 T CB 2.067 70.987 68.868 0.087 0.000 1.137 908 T HN -0.195 nan 8.240 nan 0.000 0.511 909 V N 1.308 121.292 119.914 0.117 0.000 2.317 909 V HA -0.219 3.922 4.120 0.034 0.000 0.251 909 V C 3.018 179.150 176.094 0.064 0.000 1.065 909 V CA 2.669 65.049 62.300 0.133 0.000 1.049 909 V CB -1.180 30.706 31.823 0.105 0.000 0.651 909 V HN 1.101 nan 8.190 nan 0.000 0.450 910 S N -0.795 114.921 115.700 0.028 0.000 2.382 910 S HA -0.237 4.254 4.470 0.034 0.000 0.228 910 S C 1.955 176.512 174.600 -0.071 0.000 1.027 910 S CA 1.869 60.050 58.200 -0.031 0.000 0.991 910 S CB -0.297 62.910 63.200 0.010 0.000 0.823 910 S HN 0.724 nan 8.310 nan 0.000 0.469 911 E N -0.618 119.580 120.200 -0.002 0.000 2.106 911 E HA -0.135 4.235 4.350 0.034 0.000 0.192 911 E C 1.628 178.103 176.600 -0.208 0.000 0.984 911 E CA 1.236 57.640 56.400 0.007 0.000 0.806 911 E CB -0.249 29.551 29.700 0.167 0.000 0.750 911 E HN 0.840 nan 8.360 nan 0.000 0.458 912 W N 1.414 122.400 121.300 -0.525 0.000 2.379 912 W HA -0.142 4.536 4.660 0.030 0.000 0.307 912 W C 1.564 177.681 176.519 -0.670 0.000 1.200 912 W CA 1.151 57.855 57.345 -1.068 0.000 1.297 912 W CB -0.472 28.548 29.460 -0.734 0.000 1.140 912 W HN -0.062 nan 8.180 nan 0.000 0.507 913 L N 0.768 121.404 121.223 -0.978 0.000 2.046 913 L HA -0.227 4.134 4.340 0.034 0.000 0.208 913 L C 2.748 179.268 176.870 -0.584 0.000 1.077 913 L CA 2.050 56.288 54.840 -1.003 0.000 0.747 913 L CB -1.624 40.016 42.059 -0.699 0.000 0.896 913 L HN 0.070 nan 8.230 nan 0.000 0.432 914 E N 0.256 120.225 120.200 -0.385 0.000 2.147 914 E HA -0.299 4.072 4.350 0.034 0.000 0.199 914 E C 2.308 178.767 176.600 -0.235 0.000 1.005 914 E CA 1.599 57.855 56.400 -0.239 0.000 0.810 914 E CB -0.417 29.202 29.700 -0.134 0.000 0.736 914 E HN 0.727 nan 8.360 nan 0.000 0.460 915 S N 0.162 115.668 115.700 -0.324 0.000 2.453 915 S HA -0.047 4.444 4.470 0.034 0.000 0.231 915 S C 1.829 176.320 174.600 -0.181 0.000 1.005 915 S CA 0.978 59.066 58.200 -0.186 0.000 0.949 915 S CB -0.695 62.416 63.200 -0.147 0.000 0.774 915 S HN 0.803 nan 8.310 nan 0.000 0.510 916 I N -3.561 116.819 120.570 -0.316 0.000 3.927 916 I HA 0.483 4.674 4.170 0.034 0.000 0.332 916 I C -0.381 175.597 176.117 -0.232 0.000 1.485 916 I CA -0.685 60.468 61.300 -0.246 0.000 1.131 916 I CB 0.098 37.922 38.000 -0.293 0.000 1.092 916 I HN -0.158 nan 8.210 nan 0.000 0.410 917 K N 1.978 122.247 120.400 -0.217 0.000 3.150 917 K HA -0.131 4.210 4.320 0.034 0.000 0.267 917 K C 0.240 176.715 176.600 -0.210 0.000 1.028 917 K CA 0.727 56.906 56.287 -0.180 0.000 0.753 917 K CB -1.190 31.233 32.500 -0.128 0.000 1.288 917 K HN 0.586 nan 8.250 nan 0.000 0.473 918 M N -0.476 118.976 119.600 -0.248 0.000 2.410 918 M HA -0.002 4.498 4.480 0.034 0.000 0.376 918 M C 1.727 177.949 176.300 -0.130 0.000 1.051 918 M CA 0.095 55.294 55.300 -0.167 0.000 0.949 918 M CB 0.625 33.105 32.600 -0.201 0.000 1.577 918 M HN 0.208 nan 8.290 nan 0.000 0.560 919 Q N 1.284 120.974 119.800 -0.183 0.000 2.368 919 Q HA -0.185 4.175 4.340 0.034 0.000 0.210 919 Q C 1.349 177.296 176.000 -0.089 0.000 0.982 919 Q CA 1.396 57.116 55.803 -0.139 0.000 0.884 919 Q CB -0.547 28.115 28.738 -0.127 0.000 0.933 919 Q HN 0.673 nan 8.270 nan 0.000 0.460 920 Q N -0.208 119.500 119.800 -0.153 0.000 2.437 920 Q HA -0.139 4.221 4.340 0.034 0.000 0.210 920 Q C 0.467 176.304 176.000 -0.272 0.000 0.972 920 Q CA 0.961 56.638 55.803 -0.211 0.000 0.903 920 Q CB -0.469 28.084 28.738 -0.308 0.000 0.967 920 Q HN 0.531 nan 8.270 nan 0.000 0.486 921 Y N 1.484 121.750 120.300 -0.057 0.000 2.466 921 Y HA 0.112 4.684 4.550 0.036 0.000 0.272 921 Y C 2.246 178.315 175.900 0.281 0.000 1.169 921 Y CA 0.678 58.759 58.100 -0.032 0.000 1.285 921 Y CB 0.190 38.624 38.460 -0.044 0.000 1.078 921 Y HN 0.072 nan 8.280 nan 0.000 0.523 922 T N -0.079 114.642 114.554 0.278 0.000 2.624 922 T HA -0.260 4.110 4.350 0.034 0.000 0.268 922 T C 1.775 176.686 174.700 0.351 0.000 1.041 922 T CA 1.914 64.168 62.100 0.257 0.000 1.159 922 T CB -0.130 68.805 68.868 0.111 0.000 0.863 922 T HN 0.414 nan 8.240 nan 0.000 0.434 923 E N 0.195 120.579 120.200 0.306 0.000 2.097 923 E HA -0.203 4.167 4.350 0.034 0.000 0.196 923 E C 2.154 178.887 176.600 0.221 0.000 1.000 923 E CA 1.550 58.078 56.400 0.214 0.000 0.804 923 E CB -0.299 29.468 29.700 0.111 0.000 0.740 923 E HN 0.675 nan 8.360 nan 0.000 0.454 924 H N -0.607 118.575 119.070 0.186 0.000 2.353 924 H HA -0.084 4.493 4.556 0.036 0.000 0.300 924 H C 1.856 177.230 175.328 0.078 0.000 1.090 924 H CA 1.264 57.381 56.048 0.114 0.000 1.327 924 H CB -0.518 29.315 29.762 0.118 0.000 1.383 924 H HN 0.141 nan 8.280 nan 0.000 0.508 925 F N -0.127 120.001 119.950 0.296 0.000 2.084 925 F HA -0.194 4.352 4.527 0.032 0.000 0.296 925 F C 2.346 178.305 175.800 0.264 0.000 1.111 925 F CA 0.862 59.028 58.000 0.275 0.000 1.224 925 F CB -0.226 38.922 39.000 0.246 0.000 0.991 925 F HN 0.076 nan 8.300 nan 0.000 0.471 926 M N -0.050 119.778 119.600 0.381 0.000 2.108 926 M HA -0.148 4.352 4.480 0.034 0.000 0.261 926 M C 2.406 178.799 176.300 0.156 0.000 1.066 926 M CA 1.681 57.121 55.300 0.233 0.000 1.107 926 M CB -1.924 30.780 32.600 0.173 0.000 1.356 926 M HN 0.187 nan 8.290 nan 0.000 0.406 927 A N -0.467 122.431 122.820 0.130 0.000 2.067 927 A HA 0.255 4.596 4.320 0.034 0.000 0.217 927 A C 2.178 179.805 177.584 0.071 0.000 1.156 927 A CA 1.337 53.416 52.037 0.069 0.000 0.683 927 A CB -0.582 18.431 19.000 0.023 0.000 0.808 927 A HN 0.462 nan 8.150 nan 0.000 0.455 928 A N -1.913 120.982 122.820 0.125 0.000 2.251 928 A HA 0.435 4.775 4.320 0.034 0.000 0.209 928 A C 1.713 179.327 177.584 0.049 0.000 1.187 928 A CA 1.144 53.262 52.037 0.134 0.000 0.823 928 A CB -0.645 18.496 19.000 0.235 0.000 0.846 928 A HN 1.709 nan 8.150 nan 0.000 0.486 929 G N -2.065 106.754 108.800 0.031 0.000 2.194 929 G HA2 -0.284 3.697 3.960 0.034 0.000 0.236 929 G HA3 -0.284 3.697 3.960 0.034 0.000 0.236 929 G C 0.072 174.875 174.900 -0.161 0.000 0.987 929 G CA 0.152 45.191 45.100 -0.102 0.000 0.635 929 G HN 0.431 nan 8.290 nan 0.000 0.520 930 Y N 2.033 122.421 120.300 0.148 0.000 2.604 930 Y HA 0.381 4.953 4.550 0.037 0.000 0.341 930 Y C 2.057 178.074 175.900 0.194 0.000 1.249 930 Y CA 0.910 59.135 58.100 0.208 0.000 1.926 930 Y CB 0.267 38.952 38.460 0.375 0.000 1.941 930 Y HN 0.209 nan 8.280 nan 0.000 0.426 931 T N 0.038 114.690 114.554 0.164 0.000 2.942 931 T HA 0.246 4.617 4.350 0.034 0.000 0.265 931 T C 0.785 175.557 174.700 0.120 0.000 1.062 931 T CA 0.765 62.940 62.100 0.124 0.000 1.139 931 T CB 0.007 68.911 68.868 0.059 0.000 0.883 931 T HN 0.484 nan 8.240 nan 0.000 0.468 932 A N -0.534 122.356 122.820 0.116 0.000 2.430 932 A HA 0.718 5.059 4.320 0.034 0.000 0.300 932 A C 0.737 178.366 177.584 0.075 0.000 1.124 932 A CA -0.711 51.376 52.037 0.084 0.000 0.766 932 A CB 0.784 19.816 19.000 0.053 0.000 1.328 932 A HN 0.237 nan 8.150 nan 0.000 0.424 933 I N 0.594 121.181 120.570 0.028 0.000 2.226 933 I HA -0.134 4.057 4.170 0.034 0.000 0.245 933 I C 2.948 179.036 176.117 -0.047 0.000 1.100 933 I CA 2.231 63.498 61.300 -0.055 0.000 1.374 933 I CB -0.339 37.622 38.000 -0.065 0.000 1.057 933 I HN 0.897 nan 8.210 nan 0.000 0.413 934 E N 1.182 121.377 120.200 -0.008 0.000 2.209 934 E HA -0.257 4.114 4.350 0.034 0.000 0.196 934 E C 2.067 178.683 176.600 0.028 0.000 0.993 934 E CA 1.543 57.943 56.400 -0.001 0.000 0.819 934 E CB -0.680 29.023 29.700 0.005 0.000 0.745 934 E HN 0.492 nan 8.360 nan 0.000 0.477 935 K N -0.221 120.220 120.400 0.067 0.000 2.076 935 K HA 0.022 4.363 4.320 0.034 0.000 0.204 935 K C 2.368 179.129 176.600 0.268 0.000 1.051 935 K CA 1.090 57.461 56.287 0.140 0.000 0.949 935 K CB -0.214 32.365 32.500 0.133 0.000 0.726 935 K HN 0.337 nan 8.250 nan 0.000 0.443 936 V N 2.293 122.331 119.914 0.205 0.000 2.392 936 V HA -0.207 3.933 4.120 0.034 0.000 0.249 936 V C 2.489 178.573 176.094 -0.017 0.000 1.059 936 V CA 1.891 64.253 62.300 0.104 0.000 1.051 936 V CB -0.791 30.943 31.823 -0.149 0.000 0.658 936 V HN 0.176 nan 8.190 nan 0.000 0.455 937 V N -0.024 119.854 119.914 -0.059 0.000 2.913 937 V HA -0.115 4.025 4.120 0.034 0.000 0.260 937 V C 1.687 177.767 176.094 -0.024 0.000 1.098 937 V CA 1.645 63.893 62.300 -0.086 0.000 1.121 937 V CB -0.817 30.947 31.823 -0.098 0.000 0.714 937 V HN 0.752 nan 8.190 nan 0.000 0.487 938 Q N 0.172 119.992 119.800 0.032 0.000 2.268 938 Q HA 0.396 4.757 4.340 0.034 0.000 0.289 938 Q C 0.025 176.071 176.000 0.077 0.000 0.893 938 Q CA -0.264 55.567 55.803 0.046 0.000 1.057 938 Q CB 0.122 28.890 28.738 0.049 0.000 1.173 938 Q HN 0.639 nan 8.270 nan 0.000 0.449 939 M N 1.644 121.272 119.600 0.047 0.000 2.274 939 M HA 0.261 4.762 4.480 0.034 0.000 0.344 939 M C 0.446 176.749 176.300 0.004 0.000 1.161 939 M CA -0.239 55.068 55.300 0.012 0.000 1.126 939 M CB 1.489 34.032 32.600 -0.095 0.000 1.522 939 M HN 0.189 nan 8.290 nan 0.000 0.461 940 T N -1.788 112.768 114.554 0.004 0.000 2.849 940 T HA 0.305 4.676 4.350 0.034 0.000 0.276 940 T C 0.716 175.413 174.700 -0.005 0.000 0.971 940 T CA -0.903 61.198 62.100 0.002 0.000 0.949 940 T CB 0.508 69.380 68.868 0.007 0.000 1.093 940 T HN 0.547 nan 8.240 nan 0.000 0.545 941 N N 0.554 119.255 118.700 0.002 0.000 2.381 941 N HA -0.024 4.737 4.740 0.034 0.000 0.182 941 N C 1.176 176.681 175.510 -0.008 0.000 1.025 941 N CA 0.706 53.760 53.050 0.006 0.000 0.888 941 N CB -0.421 38.078 38.487 0.020 0.000 0.965 941 N HN 0.567 nan 8.380 nan 0.000 0.438 942 D N 0.469 120.864 120.400 -0.008 0.000 2.178 942 D HA -0.084 4.577 4.640 0.034 0.000 0.202 942 D C 0.960 177.245 176.300 -0.024 0.000 0.974 942 D CA 0.859 54.852 54.000 -0.011 0.000 0.841 942 D CB -0.167 40.632 40.800 -0.000 0.000 0.953 942 D HN 0.297 nan 8.370 nan 0.000 0.478 943 D N 0.151 120.531 120.400 -0.033 0.000 2.312 943 D HA -0.067 4.593 4.640 0.034 0.000 0.211 943 D C 1.951 178.164 176.300 -0.145 0.000 0.964 943 D CA 0.176 54.136 54.000 -0.067 0.000 0.877 943 D CB 0.383 41.145 40.800 -0.063 0.000 0.924 943 D HN 0.177 nan 8.370 nan 0.000 0.515 944 I N 1.419 121.920 120.570 -0.115 0.000 2.163 944 I HA -0.209 3.982 4.170 0.034 0.000 0.240 944 I C 2.500 178.535 176.117 -0.136 0.000 1.081 944 I CA 0.741 61.955 61.300 -0.144 0.000 1.353 944 I CB -1.360 36.597 38.000 -0.073 0.000 1.054 944 I HN -0.138 nan 8.210 nan 0.000 0.407 945 K N 0.577 120.930 120.400 -0.078 0.000 1.987 945 K HA -0.189 4.152 4.320 0.034 0.000 0.216 945 K C 2.289 178.862 176.600 -0.046 0.000 1.051 945 K CA 1.728 57.983 56.287 -0.052 0.000 0.942 945 K CB -0.832 31.651 32.500 -0.028 0.000 0.722 945 K HN 0.364 nan 8.250 nan 0.000 0.444 946 R N -0.150 120.328 120.500 -0.038 0.000 2.140 946 R HA -0.061 4.300 4.340 0.034 0.000 0.250 946 R C 2.353 178.640 176.300 -0.021 0.000 1.150 946 R CA 2.066 58.155 56.100 -0.019 0.000 0.966 946 R CB -0.530 29.768 30.300 -0.003 0.000 0.869 946 R HN 0.364 nan 8.270 nan 0.000 0.445 947 I N -0.590 119.938 120.570 -0.071 0.000 3.001 947 I HA -0.078 4.113 4.170 0.034 0.000 0.268 947 I C 0.739 176.859 176.117 0.005 0.000 1.267 947 I CA 1.180 62.430 61.300 -0.084 0.000 1.472 947 I CB 0.085 37.907 38.000 -0.297 0.000 1.089 947 I HN 0.552 nan 8.210 nan 0.000 0.468 948 G N 0.448 109.259 108.800 0.020 0.000 2.163 948 G HA2 -0.203 3.777 3.960 0.034 0.000 0.213 948 G HA3 -0.203 3.777 3.960 0.034 0.000 0.213 948 G C 0.209 175.179 174.900 0.117 0.000 0.991 948 G CA 0.062 45.237 45.100 0.125 0.000 0.653 948 G HN 0.149 nan 8.290 nan 0.000 0.518 949 V N 1.873 121.745 119.914 -0.069 0.000 2.397 949 V HA 0.386 4.527 4.120 0.034 0.000 0.262 949 V C 1.480 177.528 176.094 -0.077 0.000 1.047 949 V CA 0.929 63.114 62.300 -0.191 0.000 1.003 949 V CB 0.562 32.099 31.823 -0.476 0.000 1.037 949 V HN 0.638 nan 8.190 nan 0.000 0.480 950 R N 4.067 124.569 120.500 0.003 0.000 2.446 950 R HA 0.344 4.705 4.340 0.034 0.000 0.254 950 R C 0.018 176.299 176.300 -0.032 0.000 0.918 950 R CA -0.387 55.709 56.100 -0.008 0.000 1.069 950 R CB 0.155 30.464 30.300 0.015 0.000 1.194 950 R HN 0.507 nan 8.270 nan 0.000 0.534 951 L N 3.704 124.896 121.223 -0.051 0.000 2.361 951 L HA 0.231 4.592 4.340 0.034 0.000 0.278 951 L C -1.383 175.397 176.870 -0.149 0.000 1.113 951 L CA -1.926 52.818 54.840 -0.161 0.000 0.849 951 L CB 1.087 42.915 42.059 -0.385 0.000 1.155 951 L HN -0.024 nan 8.230 nan 0.000 0.452 952 P HA -0.157 nan 4.420 nan 0.000 0.216 952 P C 1.342 178.607 177.300 -0.059 0.000 1.150 952 P CA 1.370 64.428 63.100 -0.069 0.000 0.837 952 P CB 0.234 31.900 31.700 -0.056 0.000 0.786 953 G N -1.068 107.682 108.800 -0.083 0.000 2.448 953 G HA2 -0.183 3.797 3.960 0.034 0.000 0.218 953 G HA3 -0.183 3.797 3.960 0.034 0.000 0.218 953 G C 1.331 176.288 174.900 0.095 0.000 1.135 953 G CA 0.459 45.548 45.100 -0.019 0.000 0.784 953 G HN 0.387 nan 8.290 nan 0.000 0.543 954 H N -0.227 118.812 119.070 -0.051 0.000 2.372 954 H HA 0.021 4.597 4.556 0.032 0.000 0.301 954 H C 2.819 178.066 175.328 -0.134 0.000 1.065 954 H CA 0.765 56.761 56.048 -0.086 0.000 1.364 954 H CB 0.180 29.900 29.762 -0.070 0.000 1.406 954 H HN 0.334 nan 8.280 nan 0.000 0.521 955 Q N 1.162 120.964 119.800 0.003 0.000 2.062 955 Q HA -0.232 4.129 4.340 0.034 0.000 0.209 955 Q C 2.257 178.272 176.000 0.025 0.000 0.996 955 Q CA 1.722 57.511 55.803 -0.023 0.000 0.859 955 Q CB -0.070 28.653 28.738 -0.025 0.000 0.920 955 Q HN 0.227 nan 8.270 nan 0.000 0.415 956 K N 0.518 120.929 120.400 0.018 0.000 2.026 956 K HA -0.162 4.179 4.320 0.034 0.000 0.208 956 K C 2.059 178.664 176.600 0.009 0.000 1.048 956 K CA 1.300 57.592 56.287 0.009 0.000 0.929 956 K CB -0.121 32.311 32.500 -0.113 0.000 0.713 956 K HN 0.035 nan 8.250 nan 0.000 0.439 957 R N 0.341 120.829 120.500 -0.021 0.000 2.091 957 R HA -0.126 4.235 4.340 0.034 0.000 0.238 957 R C 2.136 178.470 176.300 0.056 0.000 1.136 957 R CA 1.789 57.882 56.100 -0.012 0.000 0.959 957 R CB -0.289 29.988 30.300 -0.038 0.000 0.856 957 R HN 0.203 nan 8.270 nan 0.000 0.437 958 I N 0.440 121.035 120.570 0.042 0.000 2.202 958 I HA -0.206 3.984 4.170 0.034 0.000 0.242 958 I C 2.597 178.842 176.117 0.214 0.000 1.091 958 I CA 1.171 62.529 61.300 0.097 0.000 1.368 958 I CB -0.372 37.658 38.000 0.049 0.000 1.058 958 I HN 0.265 nan 8.210 nan 0.000 0.410 959 A N 0.253 123.188 122.820 0.191 0.000 1.892 959 A HA -0.267 4.073 4.320 0.034 0.000 0.218 959 A C 2.223 179.942 177.584 0.224 0.000 1.188 959 A CA 1.712 53.867 52.037 0.197 0.000 0.631 959 A CB -1.194 17.923 19.000 0.195 0.000 0.822 959 A HN 0.454 nan 8.150 nan 0.000 0.447 960 Y N -0.651 119.686 120.300 0.062 0.000 2.200 960 Y HA -0.156 4.397 4.550 0.004 0.000 0.290 960 Y C 3.218 179.170 175.900 0.087 0.000 1.137 960 Y CA 1.256 59.391 58.100 0.059 0.000 1.163 960 Y CB -0.110 38.377 38.460 0.045 0.000 0.988 960 Y HN 0.397 nan 8.280 nan 0.000 0.518 961 S N 0.263 116.134 115.700 0.284 0.000 2.356 961 S HA -0.207 4.283 4.470 0.034 0.000 0.223 961 S C 2.050 176.799 174.600 0.248 0.000 1.032 961 S CA 1.169 59.545 58.200 0.293 0.000 1.005 961 S CB -0.605 62.815 63.200 0.366 0.000 0.867 961 S HN 0.413 nan 8.310 nan 0.000 0.449 962 L N 1.062 122.422 121.223 0.227 0.000 2.051 962 L HA -0.191 4.170 4.340 0.034 0.000 0.214 962 L C 2.452 179.318 176.870 -0.007 0.000 1.076 962 L CA 1.387 56.256 54.840 0.049 0.000 0.758 962 L CB -0.461 41.633 42.059 0.058 0.000 0.890 962 L HN 0.392 nan 8.230 nan 0.000 0.433 963 L N -0.948 120.278 121.223 0.006 0.000 1.956 963 L HA -0.240 4.120 4.340 0.034 0.000 0.216 963 L C 2.607 179.470 176.870 -0.011 0.000 1.073 963 L CA 1.782 56.603 54.840 -0.032 0.000 0.762 963 L CB -1.268 40.740 42.059 -0.084 0.000 0.889 963 L HN 0.396 nan 8.230 nan 0.000 0.433 964 G N -0.437 108.380 108.800 0.028 0.000 2.505 964 G HA2 -0.293 3.688 3.960 0.034 0.000 0.220 964 G HA3 -0.293 3.688 3.960 0.034 0.000 0.220 964 G C 1.588 176.501 174.900 0.022 0.000 1.145 964 G CA 0.788 45.914 45.100 0.044 0.000 0.761 964 G HN 0.278 nan 8.290 nan 0.000 0.571 965 L N 0.388 121.608 121.223 -0.005 0.000 2.109 965 L HA 0.014 4.375 4.340 0.034 0.000 0.207 965 L C 3.540 180.356 176.870 -0.090 0.000 1.086 965 L CA 1.842 56.636 54.840 -0.078 0.000 0.760 965 L CB -0.547 41.355 42.059 -0.262 0.000 0.910 965 L HN 0.433 nan 8.230 nan 0.000 0.437 966 K N -0.639 119.713 120.400 -0.079 0.000 2.097 966 K HA -0.229 4.112 4.320 0.034 0.000 0.206 966 K C 1.575 178.149 176.600 -0.043 0.000 1.049 966 K CA 1.867 58.116 56.287 -0.063 0.000 0.933 966 K CB -0.892 31.577 32.500 -0.051 0.000 0.717 966 K HN 0.351 nan 8.250 nan 0.000 0.442 967 D N 0.416 120.796 120.400 -0.033 0.000 2.263 967 D HA -0.075 4.586 4.640 0.034 0.000 0.208 967 D C 0.131 176.416 176.300 -0.025 0.000 0.971 967 D CA 0.709 54.695 54.000 -0.024 0.000 0.867 967 D CB 0.043 40.833 40.800 -0.016 0.000 0.929 967 D HN 0.643 nan 8.370 nan 0.000 0.492 968 Q N 0.000 119.782 119.800 -0.031 0.000 2.315 968 Q HA 0.000 4.361 4.340 0.034 0.000 0.214 968 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 968 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 968 Q HN 0.000 nan 8.270 nan 0.000 0.481