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 256b_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMKD FRHGFDILVG QIDDALKLAN EGKVKEAQAA AEQLKTTRNA DATA SEQUENCE YHQKYR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 D N 0.125 120.522 120.400 -0.005 0.000 2.411 2 D HA 0.387 5.071 4.640 0.074 0.000 0.251 2 D C 1.088 177.395 176.300 0.011 0.000 1.201 2 D CA -0.424 53.577 54.000 0.002 0.000 0.996 2 D CB 0.420 41.223 40.800 0.006 0.000 1.101 2 D HN 0.585 nan 8.370 nan 0.000 0.504 3 L N -0.065 121.174 121.223 0.027 0.000 2.042 3 L HA -0.138 4.246 4.340 0.074 0.000 0.210 3 L C 2.178 179.089 176.870 0.068 0.000 1.076 3 L CA 2.282 57.158 54.840 0.060 0.000 0.749 3 L CB -0.986 41.133 42.059 0.100 0.000 0.893 3 L HN 0.775 nan 8.230 nan 0.000 0.432 4 E N -1.091 119.139 120.200 0.051 0.000 2.077 4 E HA -0.249 4.145 4.350 0.074 0.000 0.193 4 E C 1.612 178.237 176.600 0.042 0.000 0.989 4 E CA 1.549 57.978 56.400 0.047 0.000 0.800 4 E CB -0.172 29.547 29.700 0.032 0.000 0.746 4 E HN 0.535 nan 8.360 nan 0.000 0.452 5 D N 0.447 120.865 120.400 0.029 0.000 2.144 5 D HA -0.124 4.560 4.640 0.074 0.000 0.200 5 D C 1.649 177.964 176.300 0.025 0.000 0.978 5 D CA 0.678 54.691 54.000 0.022 0.000 0.833 5 D CB -0.343 40.464 40.800 0.012 0.000 0.961 5 D HN 0.237 nan 8.370 nan 0.000 0.470 6 N N 0.265 118.979 118.700 0.023 0.000 2.188 6 N HA -0.073 4.712 4.740 0.074 0.000 0.184 6 N C 1.811 177.354 175.510 0.054 0.000 1.018 6 N CA 0.586 53.648 53.050 0.019 0.000 0.858 6 N CB -0.103 38.375 38.487 -0.015 0.000 0.989 6 N HN 0.169 nan 8.380 nan 0.000 0.426 7 M N 1.121 120.772 119.600 0.084 0.000 2.159 7 M HA -0.057 4.467 4.480 0.074 0.000 0.263 7 M C 1.719 178.072 176.300 0.089 0.000 1.063 7 M CA 1.124 56.496 55.300 0.121 0.000 1.110 7 M CB -0.806 31.880 32.600 0.143 0.000 1.374 7 M HN 0.073 nan 8.290 nan 0.000 0.411 8 E N -0.253 119.985 120.200 0.063 0.000 2.077 8 E HA -0.112 4.283 4.350 0.074 0.000 0.193 8 E C 2.011 178.635 176.600 0.041 0.000 0.989 8 E CA 1.507 57.936 56.400 0.048 0.000 0.800 8 E CB -0.449 29.272 29.700 0.035 0.000 0.746 8 E HN 0.463 nan 8.360 nan 0.000 0.452 9 T N 1.979 116.554 114.554 0.035 0.000 2.746 9 T HA -0.097 4.297 4.350 0.074 0.000 0.267 9 T C 2.143 176.862 174.700 0.031 0.000 1.039 9 T CA 0.782 62.898 62.100 0.026 0.000 1.142 9 T CB -0.205 68.673 68.868 0.016 0.000 0.866 9 T HN 0.085 nan 8.240 nan 0.000 0.444 10 L N 0.993 122.243 121.223 0.046 0.000 2.046 10 L HA -0.110 4.274 4.340 0.074 0.000 0.208 10 L C 2.633 179.530 176.870 0.044 0.000 1.077 10 L CA 1.153 56.023 54.840 0.049 0.000 0.747 10 L CB -0.556 41.549 42.059 0.077 0.000 0.896 10 L HN 0.229 nan 8.230 nan 0.000 0.432 11 N N 0.012 118.744 118.700 0.053 0.000 2.120 11 N HA -0.197 4.587 4.740 0.074 0.000 0.188 11 N C 1.482 177.011 175.510 0.032 0.000 1.024 11 N CA 1.418 54.496 53.050 0.047 0.000 0.852 11 N CB -0.037 38.485 38.487 0.058 0.000 1.003 11 N HN 0.188 nan 8.380 nan 0.000 0.424 12 D N -0.179 120.239 120.400 0.029 0.000 2.104 12 D HA -0.122 4.562 4.640 0.074 0.000 0.194 12 D C 1.432 177.742 176.300 0.017 0.000 0.994 12 D CA 1.179 55.191 54.000 0.021 0.000 0.830 12 D CB -0.618 40.193 40.800 0.018 0.000 0.959 12 D HN 0.427 nan 8.370 nan 0.000 0.452 13 N N -0.169 118.541 118.700 0.016 0.000 2.270 13 N HA -0.063 4.721 4.740 0.074 0.000 0.181 13 N C 1.640 177.156 175.510 0.011 0.000 1.016 13 N CA 0.088 53.145 53.050 0.012 0.000 0.870 13 N CB -0.040 38.453 38.487 0.010 0.000 0.979 13 N HN 0.000 nan 8.380 nan 0.000 0.431 14 L N 1.773 123.004 121.223 0.013 0.000 2.046 14 L HA -0.174 4.210 4.340 0.074 0.000 0.208 14 L C 2.071 178.946 176.870 0.009 0.000 1.077 14 L CA 1.717 56.562 54.840 0.010 0.000 0.747 14 L CB -0.461 41.605 42.059 0.012 0.000 0.896 14 L HN 0.143 nan 8.230 nan 0.000 0.432 15 K N -1.562 118.845 120.400 0.012 0.000 2.097 15 K HA -0.083 4.281 4.320 0.074 0.000 0.205 15 K C 1.675 178.279 176.600 0.008 0.000 1.050 15 K CA 1.832 58.125 56.287 0.010 0.000 0.938 15 K CB -0.912 31.596 32.500 0.013 0.000 0.718 15 K HN 0.151 nan 8.250 nan 0.000 0.442 16 V N 1.553 121.472 119.914 0.008 0.000 2.332 16 V HA -0.233 3.931 4.120 0.074 0.000 0.248 16 V C 2.380 178.477 176.094 0.004 0.000 1.055 16 V CA 1.954 64.257 62.300 0.006 0.000 1.038 16 V CB -0.430 31.397 31.823 0.005 0.000 0.651 16 V HN 0.342 nan 8.190 nan 0.000 0.450 17 I N -0.206 120.367 120.570 0.004 0.000 2.226 17 I HA -0.254 3.961 4.170 0.074 0.000 0.245 17 I C 2.523 178.641 176.117 0.002 0.000 1.100 17 I CA 1.639 62.941 61.300 0.002 0.000 1.374 17 I CB -0.415 37.586 38.000 0.001 0.000 1.057 17 I HN 0.386 nan 8.210 nan 0.000 0.413 18 E N 0.621 120.823 120.200 0.003 0.000 2.110 18 E HA -0.217 4.177 4.350 0.074 0.000 0.193 18 E C 1.546 178.147 176.600 0.002 0.000 0.988 18 E CA 1.004 57.406 56.400 0.002 0.000 0.804 18 E CB 0.056 29.758 29.700 0.004 0.000 0.745 18 E HN 0.220 nan 8.360 nan 0.000 0.458 19 K N 0.025 120.427 120.400 0.003 0.000 2.374 19 K HA 0.241 4.605 4.320 0.074 0.000 0.196 19 K C -0.030 176.571 176.600 0.002 0.000 1.023 19 K CA -0.069 56.219 56.287 0.003 0.000 1.103 19 K CB 0.251 32.753 32.500 0.004 0.000 0.848 19 K HN 0.044 nan 8.250 nan 0.000 0.528 20 A N 2.036 124.857 122.820 0.002 0.000 2.498 20 A HA 0.049 4.413 4.320 0.074 0.000 0.239 20 A C 0.649 178.234 177.584 0.001 0.000 1.068 20 A CA 0.272 52.310 52.037 0.001 0.000 0.766 20 A CB 0.168 19.168 19.000 0.001 0.000 1.003 20 A HN 0.375 nan 8.150 nan 0.000 0.497 21 D N 0.292 120.693 120.400 0.001 0.000 2.392 21 D HA 0.045 4.729 4.640 0.074 0.000 0.206 21 D C 0.025 176.325 176.300 0.000 0.000 1.046 21 D CA 0.537 54.537 54.000 0.001 0.000 0.865 21 D CB -0.010 40.791 40.800 0.001 0.000 0.969 21 D HN 0.659 nan 8.370 nan 0.000 0.509 22 N N -0.568 118.132 118.700 0.000 0.000 2.972 22 N HA 0.415 5.199 4.740 0.074 0.000 0.262 22 N C 0.380 175.889 175.510 -0.001 0.000 1.478 22 N CA -0.385 52.664 53.050 -0.000 0.000 0.841 22 N CB 1.100 39.586 38.487 -0.000 0.000 1.512 22 N HN -0.174 nan 8.380 nan 0.000 0.548 23 A N -0.272 122.547 122.820 -0.001 0.000 1.930 23 A HA 0.199 4.563 4.320 0.074 0.000 0.217 23 A C 2.063 179.646 177.584 -0.001 0.000 1.175 23 A CA 1.966 54.003 52.037 -0.001 0.000 0.627 23 A CB -1.498 17.501 19.000 -0.001 0.000 0.815 23 A HN 0.872 nan 8.150 nan 0.000 0.443 24 A N -0.449 122.371 122.820 -0.001 0.000 1.908 24 A HA -0.242 4.122 4.320 0.074 0.000 0.218 24 A C 2.115 179.699 177.584 -0.001 0.000 1.181 24 A CA 1.772 53.809 52.037 -0.001 0.000 0.627 24 A CB -0.610 18.389 19.000 -0.001 0.000 0.818 24 A HN 0.647 nan 8.150 nan 0.000 0.445 25 Q N -0.634 119.166 119.800 -0.000 0.000 2.084 25 Q HA -0.119 4.265 4.340 0.074 0.000 0.202 25 Q C 2.146 178.146 176.000 -0.000 0.000 0.978 25 Q CA 1.737 57.540 55.803 0.000 0.000 0.844 25 Q CB -0.342 28.397 28.738 0.001 0.000 0.898 25 Q HN 0.506 nan 8.270 nan 0.000 0.426 26 V N 1.085 120.998 119.914 -0.001 0.000 2.323 26 V HA -0.238 3.926 4.120 0.074 0.000 0.244 26 V C 2.028 178.121 176.094 -0.002 0.000 1.041 26 V CA 1.687 63.987 62.300 -0.001 0.000 1.025 26 V CB -0.420 31.402 31.823 -0.001 0.000 0.656 26 V HN 0.283 nan 8.190 nan 0.000 0.451 27 K N -0.028 120.371 120.400 -0.002 0.000 2.032 27 K HA -0.215 4.149 4.320 0.074 0.000 0.209 27 K C 1.928 178.527 176.600 -0.003 0.000 1.048 27 K CA 1.901 58.186 56.287 -0.003 0.000 0.927 27 K CB -0.358 32.140 32.500 -0.003 0.000 0.712 27 K HN 0.437 nan 8.250 nan 0.000 0.441 28 D N 0.522 120.921 120.400 -0.002 0.000 2.117 28 D HA -0.126 4.558 4.640 0.074 0.000 0.197 28 D C 1.832 178.131 176.300 -0.002 0.000 0.987 28 D CA 1.337 55.336 54.000 -0.002 0.000 0.829 28 D CB -0.244 40.556 40.800 -0.001 0.000 0.961 28 D HN 0.214 nan 8.370 nan 0.000 0.460 29 A N 0.580 123.400 122.820 -0.001 0.000 1.877 29 A HA -0.111 4.253 4.320 0.074 0.000 0.216 29 A C 2.372 179.956 177.584 0.000 0.000 1.186 29 A CA 0.937 52.974 52.037 0.001 0.000 0.620 29 A CB -0.845 18.156 19.000 0.002 0.000 0.822 29 A HN 0.203 nan 8.150 nan 0.000 0.443 30 L N -0.663 120.560 121.223 -0.002 0.000 2.083 30 L HA -0.166 4.218 4.340 0.074 0.000 0.209 30 L C 2.771 179.639 176.870 -0.004 0.000 1.083 30 L CA 1.698 56.536 54.840 -0.003 0.000 0.752 30 L CB -0.809 41.247 42.059 -0.005 0.000 0.899 30 L HN 0.350 nan 8.230 nan 0.000 0.433 31 T N -0.490 114.062 114.554 -0.005 0.000 2.746 31 T HA -0.196 4.198 4.350 0.074 0.000 0.267 31 T C 1.918 176.614 174.700 -0.007 0.000 1.039 31 T CA 1.343 63.439 62.100 -0.007 0.000 1.142 31 T CB -0.061 68.804 68.868 -0.006 0.000 0.866 31 T HN 0.296 nan 8.240 nan 0.000 0.444 32 K N 0.495 120.892 120.400 -0.005 0.000 2.103 32 K HA 0.133 4.497 4.320 0.074 0.000 0.204 32 K C 2.385 178.983 176.600 -0.004 0.000 1.052 32 K CA 0.965 57.249 56.287 -0.005 0.000 0.945 32 K CB -0.176 32.323 32.500 -0.002 0.000 0.722 32 K HN 0.314 nan 8.250 nan 0.000 0.443 33 M N 0.197 119.797 119.600 0.000 0.000 2.117 33 M HA -0.175 4.349 4.480 0.074 0.000 0.262 33 M C 2.387 178.687 176.300 0.000 0.000 1.065 33 M CA 1.513 56.816 55.300 0.005 0.000 1.114 33 M CB -0.230 32.375 32.600 0.008 0.000 1.361 33 M HN 0.093 nan 8.290 nan 0.000 0.408 34 R N 0.335 120.832 120.500 -0.006 0.000 2.083 34 R HA -0.154 4.230 4.340 0.074 0.000 0.237 34 R C 2.196 178.481 176.300 -0.025 0.000 1.137 34 R CA 1.788 57.880 56.100 -0.012 0.000 0.951 34 R CB -0.285 30.007 30.300 -0.013 0.000 0.851 34 R HN 0.386 nan 8.270 nan 0.000 0.434 35 A N 0.452 123.257 122.820 -0.026 0.000 1.902 35 A HA -0.089 4.275 4.320 0.074 0.000 0.217 35 A C 2.299 179.852 177.584 -0.052 0.000 1.181 35 A CA 1.637 53.652 52.037 -0.036 0.000 0.623 35 A CB -0.665 18.319 19.000 -0.027 0.000 0.818 35 A HN 0.521 nan 8.150 nan 0.000 0.443 36 A N -0.186 122.610 122.820 -0.040 0.000 1.930 36 A HA 0.195 4.560 4.320 0.074 0.000 0.217 36 A C 2.474 179.997 177.584 -0.102 0.000 1.175 36 A CA 1.940 53.946 52.037 -0.052 0.000 0.627 36 A CB -0.917 18.073 19.000 -0.017 0.000 0.815 36 A HN 1.011 nan 8.150 nan 0.000 0.443 37 A N -0.251 122.523 122.820 -0.076 0.000 1.902 37 A HA -0.011 4.353 4.320 0.074 0.000 0.217 37 A C 2.138 179.535 177.584 -0.311 0.000 1.181 37 A CA 1.427 53.396 52.037 -0.114 0.000 0.623 37 A CB -0.546 18.499 19.000 0.075 0.000 0.818 37 A HN 0.466 nan 8.150 nan 0.000 0.443 38 L N -0.875 120.237 121.223 -0.184 0.000 2.141 38 L HA -0.156 4.228 4.340 0.074 0.000 0.209 38 L C 2.292 179.031 176.870 -0.218 0.000 1.094 38 L CA 1.595 56.327 54.840 -0.181 0.000 0.763 38 L CB -0.467 41.534 42.059 -0.096 0.000 0.908 38 L HN 0.392 nan 8.230 nan 0.000 0.437 39 D N 0.010 120.294 120.400 -0.193 0.000 2.149 39 D HA -0.127 4.558 4.640 0.074 0.000 0.201 39 D C 2.160 178.323 176.300 -0.228 0.000 0.972 39 D CA 1.201 55.105 54.000 -0.160 0.000 0.835 39 D CB 0.212 40.950 40.800 -0.103 0.000 0.966 39 D HN 0.220 nan 8.370 nan 0.000 0.476 40 A N 0.113 122.708 122.820 -0.375 0.000 1.969 40 A HA -0.172 4.192 4.320 0.074 0.000 0.218 40 A C 2.111 179.284 177.584 -0.685 0.000 1.169 40 A CA 1.467 53.209 52.037 -0.492 0.000 0.635 40 A CB -0.744 17.898 19.000 -0.596 0.000 0.810 40 A HN 0.353 nan 8.150 nan 0.000 0.445 41 Q N 0.478 119.720 119.800 -0.931 0.000 2.234 41 Q HA -0.231 4.153 4.340 0.074 0.000 0.206 41 Q C 1.815 177.725 176.000 -0.150 0.000 0.980 41 Q CA 1.913 57.338 55.803 -0.630 0.000 0.869 41 Q CB -0.165 28.331 28.738 -0.403 0.000 0.912 41 Q HN 0.821 nan 8.270 nan 0.000 0.436 42 K N -1.062 119.269 120.400 -0.115 0.000 2.459 42 K HA 0.216 4.580 4.320 0.074 0.000 0.193 42 K C 0.323 176.946 176.600 0.037 0.000 1.030 42 K CA 0.410 56.687 56.287 -0.017 0.000 1.026 42 K CB 0.236 32.711 32.500 -0.041 0.000 0.809 42 K HN 0.079 nan 8.250 nan 0.000 0.504 43 A N 1.210 124.075 122.820 0.076 0.000 2.287 43 A HA 0.352 4.716 4.320 0.074 0.000 0.273 43 A C -0.515 177.123 177.584 0.090 0.000 1.091 43 A CA -0.406 51.684 52.037 0.087 0.000 0.817 43 A CB 0.680 19.735 19.000 0.092 0.000 1.069 43 A HN 0.238 nan 8.150 nan 0.000 0.492 44 T N 3.455 117.988 114.554 -0.036 0.000 2.772 44 T HA 0.532 4.926 4.350 0.074 0.000 0.288 44 T C -2.524 172.039 174.700 -0.228 0.000 0.994 44 T CA -0.749 61.246 62.100 -0.174 0.000 0.951 44 T CB 1.059 69.861 68.868 -0.110 0.000 0.933 44 T HN 0.593 nan 8.240 nan 0.000 0.447 45 P HA 0.250 nan 4.420 nan 0.000 0.275 45 P C -2.261 174.935 177.300 -0.173 0.000 1.228 45 P CA -1.553 61.372 63.100 -0.292 0.000 0.786 45 P CB 0.917 32.323 31.700 -0.489 0.000 0.927 46 P HA -0.189 nan 4.420 nan 0.000 0.216 46 P C 1.372 178.645 177.300 -0.045 0.000 1.157 46 P CA 2.106 65.177 63.100 -0.049 0.000 0.880 46 P CB -0.120 31.568 31.700 -0.021 0.000 0.791 47 K N -1.016 119.367 120.400 -0.030 0.000 2.360 47 K HA -0.052 4.313 4.320 0.074 0.000 0.201 47 K C 1.314 177.904 176.600 -0.017 0.000 1.046 47 K CA 0.857 57.145 56.287 0.001 0.000 0.945 47 K CB -0.328 32.208 32.500 0.060 0.000 0.750 47 K HN 0.256 nan 8.250 nan 0.000 0.464 48 L N 0.022 121.195 121.223 -0.084 0.000 2.910 48 L HA 0.124 4.508 4.340 0.074 0.000 0.252 48 L C 1.064 177.880 176.870 -0.091 0.000 1.195 48 L CA -0.084 54.698 54.840 -0.097 0.000 1.003 48 L CB 0.225 42.163 42.059 -0.202 0.000 1.328 48 L HN 0.073 nan 8.230 nan 0.000 0.540 49 E N 0.613 120.770 120.200 -0.072 0.000 2.265 49 E HA -0.172 4.222 4.350 0.074 0.000 0.196 49 E C 0.490 177.068 176.600 -0.037 0.000 0.996 49 E CA 0.903 57.269 56.400 -0.057 0.000 0.832 49 E CB 0.183 29.857 29.700 -0.043 0.000 0.756 49 E HN 0.480 nan 8.360 nan 0.000 0.491 50 D N 0.209 120.592 120.400 -0.027 0.000 2.340 50 D HA 0.047 4.732 4.640 0.074 0.000 0.217 50 D C 0.187 176.479 176.300 -0.012 0.000 1.081 50 D CA 0.323 54.313 54.000 -0.016 0.000 0.842 50 D CB 0.441 41.236 40.800 -0.009 0.000 0.934 50 D HN -0.061 nan 8.370 nan 0.000 0.511 51 K N 0.852 121.241 120.400 -0.019 0.000 2.139 51 K HA 0.346 4.710 4.320 0.074 0.000 0.243 51 K C 0.522 177.114 176.600 -0.014 0.000 0.983 51 K CA -0.532 55.749 56.287 -0.011 0.000 0.890 51 K CB 1.540 34.033 32.500 -0.012 0.000 1.090 51 K HN -0.056 nan 8.250 nan 0.000 0.445 52 S N 0.356 116.053 115.700 -0.004 0.000 2.592 52 S HA 0.185 4.699 4.470 0.074 0.000 0.271 52 S C -1.861 172.737 174.600 -0.004 0.000 1.326 52 S CA -0.955 57.243 58.200 -0.003 0.000 1.024 52 S CB 0.762 63.964 63.200 0.003 0.000 0.921 52 S HN 0.258 nan 8.310 nan 0.000 0.527 53 P HA -0.067 nan 4.420 nan 0.000 0.221 53 P C 0.410 177.720 177.300 0.018 0.000 1.145 53 P CA 1.222 64.323 63.100 0.002 0.000 0.795 53 P CB -0.157 31.546 31.700 0.005 0.000 0.775 54 D N -1.970 118.440 120.400 0.017 0.000 2.424 54 D HA 0.022 4.706 4.640 0.074 0.000 0.220 54 D C 0.117 176.433 176.300 0.027 0.000 1.150 54 D CA -0.209 53.805 54.000 0.025 0.000 0.831 54 D CB -0.708 40.104 40.800 0.020 0.000 0.981 54 D HN 0.068 nan 8.370 nan 0.000 0.500 55 S N -0.033 115.682 115.700 0.025 0.000 2.593 55 S HA 0.227 4.741 4.470 0.074 0.000 0.269 55 S C -1.539 173.088 174.600 0.044 0.000 1.334 55 S CA -0.838 57.380 58.200 0.029 0.000 1.015 55 S CB 1.369 64.584 63.200 0.025 0.000 0.912 55 S HN -0.196 nan 8.310 nan 0.000 0.541 56 P HA -0.109 nan 4.420 nan 0.000 0.216 56 P C 1.006 178.364 177.300 0.097 0.000 1.150 56 P CA 1.326 64.463 63.100 0.062 0.000 0.843 56 P CB -0.010 31.723 31.700 0.055 0.000 0.787 57 E N -1.350 118.910 120.200 0.100 0.000 2.047 57 E HA -0.120 4.274 4.350 0.074 0.000 0.191 57 E C 2.061 178.700 176.600 0.065 0.000 0.987 57 E CA 1.207 57.692 56.400 0.141 0.000 0.799 57 E CB -0.784 29.003 29.700 0.145 0.000 0.752 57 E HN 0.127 nan 8.360 nan 0.000 0.449 58 M N 0.485 120.104 119.600 0.033 0.000 2.159 58 M HA -0.120 4.405 4.480 0.074 0.000 0.263 58 M C 1.913 178.295 176.300 0.136 0.000 1.063 58 M CA 1.500 56.825 55.300 0.042 0.000 1.110 58 M CB -0.623 31.988 32.600 0.018 0.000 1.374 58 M HN 0.018 nan 8.290 nan 0.000 0.411 59 K N 0.012 120.481 120.400 0.114 0.000 2.057 59 K HA -0.204 4.160 4.320 0.074 0.000 0.207 59 K C 1.675 178.379 176.600 0.173 0.000 1.049 59 K CA 1.724 58.084 56.287 0.123 0.000 0.931 59 K CB -0.217 32.331 32.500 0.080 0.000 0.714 59 K HN 0.252 nan 8.250 nan 0.000 0.440 60 D N 0.151 120.674 120.400 0.206 0.000 2.117 60 D HA -0.181 4.503 4.640 0.074 0.000 0.198 60 D C 1.676 178.207 176.300 0.385 0.000 0.982 60 D CA 0.803 55.004 54.000 0.334 0.000 0.828 60 D CB -0.039 41.001 40.800 0.400 0.000 0.967 60 D HN 0.137 nan 8.370 nan 0.000 0.464 61 F N 1.284 121.238 119.950 0.007 0.000 2.095 61 F HA -0.112 4.449 4.527 0.057 0.000 0.298 61 F C 2.218 178.027 175.800 0.015 0.000 1.104 61 F CA 1.566 59.464 58.000 -0.170 0.000 1.232 61 F CB -0.168 38.554 39.000 -0.463 0.000 0.987 61 F HN -0.150 nan 8.300 nan 0.000 0.475 62 R N -0.856 119.697 120.500 0.089 0.000 2.096 62 R HA -0.207 4.177 4.340 0.074 0.000 0.235 62 R C 2.490 178.800 176.300 0.016 0.000 1.127 62 R CA 1.454 57.594 56.100 0.066 0.000 0.968 62 R CB -1.099 29.284 30.300 0.138 0.000 0.861 62 R HN 0.528 nan 8.270 nan 0.000 0.440 63 H N 0.178 119.217 119.070 -0.053 0.000 2.421 63 H HA -0.072 4.527 4.556 0.072 0.000 0.298 63 H C 1.880 177.046 175.328 -0.271 0.000 1.087 63 H CA 1.536 57.541 56.048 -0.071 0.000 1.330 63 H CB 0.029 29.812 29.762 0.034 0.000 1.388 63 H HN 0.286 nan 8.280 nan 0.000 0.526 64 G N 0.026 108.406 108.800 -0.699 0.000 2.442 64 G HA2 -0.259 3.745 3.960 0.074 0.000 0.219 64 G HA3 -0.259 3.745 3.960 0.074 0.000 0.219 64 G C 1.428 175.677 174.900 -1.086 0.000 1.141 64 G CA 0.731 44.890 45.100 -1.568 0.000 0.763 64 G HN 0.386 nan 8.290 nan 0.000 0.554 65 F N 1.166 120.776 119.950 -0.565 0.000 2.259 65 F HA 0.056 4.630 4.527 0.080 0.000 0.298 65 F C 2.414 178.035 175.800 -0.298 0.000 1.088 65 F CA 0.952 58.721 58.000 -0.385 0.000 1.358 65 F CB 0.006 38.807 39.000 -0.332 0.000 1.040 65 F HN 0.034 nan 8.300 nan 0.000 0.505 66 D N 0.619 120.929 120.400 -0.150 0.000 2.144 66 D HA -0.146 4.538 4.640 0.074 0.000 0.199 66 D C 2.390 178.568 176.300 -0.203 0.000 0.984 66 D CA 1.242 55.161 54.000 -0.134 0.000 0.834 66 D CB -0.318 40.429 40.800 -0.088 0.000 0.955 66 D HN 0.276 nan 8.370 nan 0.000 0.465 67 I N 0.299 120.651 120.570 -0.363 0.000 2.202 67 I HA -0.234 3.980 4.170 0.074 0.000 0.242 67 I C 2.409 178.413 176.117 -0.189 0.000 1.091 67 I CA 0.446 61.574 61.300 -0.286 0.000 1.368 67 I CB -0.111 37.685 38.000 -0.340 0.000 1.058 67 I HN -0.024 nan 8.210 nan 0.000 0.410 68 L N 0.409 121.497 121.223 -0.225 0.000 2.012 68 L HA -0.192 4.192 4.340 0.074 0.000 0.210 68 L C 2.410 179.237 176.870 -0.072 0.000 1.073 68 L CA 1.696 56.452 54.840 -0.138 0.000 0.748 68 L CB -0.354 41.617 42.059 -0.147 0.000 0.891 68 L HN -0.023 nan 8.230 nan 0.000 0.431 69 V N -0.348 119.532 119.914 -0.056 0.000 2.407 69 V HA -0.214 3.950 4.120 0.074 0.000 0.248 69 V C 2.527 178.599 176.094 -0.037 0.000 1.055 69 V CA 1.722 64.003 62.300 -0.032 0.000 1.049 69 V CB -1.412 30.397 31.823 -0.023 0.000 0.662 69 V HN 0.643 nan 8.190 nan 0.000 0.455 70 G N -1.079 107.691 108.800 -0.050 0.000 2.402 70 G HA2 -0.241 3.763 3.960 0.074 0.000 0.216 70 G HA3 -0.241 3.763 3.960 0.074 0.000 0.216 70 G C 1.486 176.366 174.900 -0.032 0.000 1.162 70 G CA 0.638 45.715 45.100 -0.037 0.000 0.777 70 G HN 0.543 nan 8.290 nan 0.000 0.539 71 Q N -0.293 119.482 119.800 -0.041 0.000 2.119 71 Q HA 0.059 4.444 4.340 0.074 0.000 0.201 71 Q C 2.581 178.566 176.000 -0.025 0.000 0.972 71 Q CA 0.779 56.562 55.803 -0.033 0.000 0.847 71 Q CB -0.134 28.579 28.738 -0.041 0.000 0.903 71 Q HN 0.501 nan 8.270 nan 0.000 0.433 72 I N 1.017 121.572 120.570 -0.025 0.000 2.252 72 I HA -0.260 3.954 4.170 0.074 0.000 0.245 72 I C 1.575 177.683 176.117 -0.014 0.000 1.102 72 I CA 0.967 62.257 61.300 -0.017 0.000 1.385 72 I CB -0.214 37.777 38.000 -0.015 0.000 1.064 72 I HN 0.144 nan 8.210 nan 0.000 0.414 73 D N 0.995 121.385 120.400 -0.016 0.000 2.123 73 D HA -0.193 4.491 4.640 0.074 0.000 0.196 73 D C 1.765 178.058 176.300 -0.011 0.000 0.992 73 D CA 1.319 55.312 54.000 -0.012 0.000 0.833 73 D CB -0.393 40.399 40.800 -0.013 0.000 0.954 73 D HN 0.298 nan 8.370 nan 0.000 0.455 74 D N 0.372 120.765 120.400 -0.012 0.000 2.117 74 D HA -0.109 4.575 4.640 0.074 0.000 0.197 74 D C 1.999 178.294 176.300 -0.008 0.000 0.987 74 D CA 1.330 55.324 54.000 -0.010 0.000 0.829 74 D CB -0.301 40.492 40.800 -0.010 0.000 0.961 74 D HN 0.166 nan 8.370 nan 0.000 0.460 75 A N 0.640 123.454 122.820 -0.010 0.000 1.930 75 A HA -0.106 4.258 4.320 0.074 0.000 0.217 75 A C 2.142 179.722 177.584 -0.007 0.000 1.175 75 A CA 0.773 52.806 52.037 -0.008 0.000 0.627 75 A CB -0.594 18.400 19.000 -0.009 0.000 0.815 75 A HN 0.210 nan 8.150 nan 0.000 0.443 76 L N 0.148 121.367 121.223 -0.007 0.000 2.083 76 L HA -0.117 4.268 4.340 0.074 0.000 0.209 76 L C 2.281 179.148 176.870 -0.005 0.000 1.083 76 L CA 2.542 57.379 54.840 -0.006 0.000 0.752 76 L CB -0.568 41.487 42.059 -0.007 0.000 0.899 76 L HN 0.488 nan 8.230 nan 0.000 0.433 77 K N -0.621 119.776 120.400 -0.005 0.000 2.032 77 K HA -0.198 4.166 4.320 0.074 0.000 0.209 77 K C 2.100 178.698 176.600 -0.004 0.000 1.048 77 K CA 2.005 58.290 56.287 -0.005 0.000 0.927 77 K CB -0.290 32.207 32.500 -0.005 0.000 0.712 77 K HN 0.396 nan 8.250 nan 0.000 0.441 78 L N 0.470 121.690 121.223 -0.004 0.000 2.017 78 L HA -0.154 4.230 4.340 0.074 0.000 0.208 78 L C 2.690 179.558 176.870 -0.003 0.000 1.073 78 L CA 1.285 56.123 54.840 -0.004 0.000 0.745 78 L CB -0.554 41.502 42.059 -0.004 0.000 0.894 78 L HN 0.324 nan 8.230 nan 0.000 0.432 79 A N -0.006 122.812 122.820 -0.003 0.000 1.933 79 A HA -0.247 4.117 4.320 0.074 0.000 0.218 79 A C 2.039 179.622 177.584 -0.003 0.000 1.175 79 A CA 2.123 54.158 52.037 -0.003 0.000 0.628 79 A CB -0.672 18.326 19.000 -0.003 0.000 0.814 79 A HN 0.444 nan 8.150 nan 0.000 0.444 80 N N -0.077 118.622 118.700 -0.003 0.000 2.459 80 N HA -0.071 4.713 4.740 0.074 0.000 0.181 80 N C 1.194 176.703 175.510 -0.002 0.000 1.046 80 N CA 1.045 54.094 53.050 -0.003 0.000 0.904 80 N CB -0.171 38.314 38.487 -0.003 0.000 0.964 80 N HN 0.623 nan 8.380 nan 0.000 0.444 81 E N -1.240 118.958 120.200 -0.002 0.000 2.465 81 E HA 0.190 4.584 4.350 0.074 0.000 0.191 81 E C 0.633 177.232 176.600 -0.002 0.000 1.053 81 E CA 0.207 56.606 56.400 -0.002 0.000 0.869 81 E CB 0.115 29.814 29.700 -0.002 0.000 0.977 81 E HN 0.376 nan 8.360 nan 0.000 0.483 82 G N 2.369 111.168 108.800 -0.002 0.000 2.162 82 G HA2 -0.334 3.670 3.960 0.074 0.000 0.260 82 G HA3 -0.334 3.670 3.960 0.074 0.000 0.260 82 G C 0.242 175.141 174.900 -0.002 0.000 0.976 82 G CA 0.110 45.209 45.100 -0.002 0.000 0.655 82 G HN 0.205 nan 8.290 nan 0.000 0.533 83 K N 1.056 121.455 120.400 -0.002 0.000 2.333 83 K HA 0.462 4.826 4.320 0.074 0.000 0.241 83 K C 1.717 178.316 176.600 -0.002 0.000 1.193 83 K CA -0.210 56.076 56.287 -0.002 0.000 1.142 83 K CB 0.873 33.372 32.500 -0.002 0.000 1.731 83 K HN 0.165 nan 8.250 nan 0.000 0.344 84 V N 0.851 120.764 119.914 -0.002 0.000 2.261 84 V HA -0.274 3.890 4.120 0.074 0.000 0.246 84 V C 1.884 177.977 176.094 -0.002 0.000 1.047 84 V CA 1.522 63.821 62.300 -0.002 0.000 1.015 84 V CB -0.242 31.580 31.823 -0.001 0.000 0.642 84 V HN 0.451 nan 8.190 nan 0.000 0.446 85 K N 0.362 120.761 120.400 -0.002 0.000 2.097 85 K HA -0.127 4.237 4.320 0.074 0.000 0.206 85 K C 2.061 178.659 176.600 -0.002 0.000 1.049 85 K CA 1.264 57.550 56.287 -0.002 0.000 0.933 85 K CB -0.503 31.996 32.500 -0.001 0.000 0.717 85 K HN 0.589 nan 8.250 nan 0.000 0.442 86 E N -0.005 120.193 120.200 -0.002 0.000 2.072 86 E HA -0.103 4.291 4.350 0.074 0.000 0.191 86 E C 1.972 178.570 176.600 -0.003 0.000 0.985 86 E CA 0.999 57.397 56.400 -0.003 0.000 0.801 86 E CB -0.099 29.599 29.700 -0.003 0.000 0.750 86 E HN 0.285 nan 8.360 nan 0.000 0.452 87 A N 1.432 124.250 122.820 -0.003 0.000 1.902 87 A HA -0.266 4.098 4.320 0.074 0.000 0.217 87 A C 2.060 179.641 177.584 -0.004 0.000 1.181 87 A CA 1.488 53.523 52.037 -0.004 0.000 0.623 87 A CB -0.493 18.504 19.000 -0.004 0.000 0.818 87 A HN 0.195 nan 8.150 nan 0.000 0.443 88 Q N -0.725 119.073 119.800 -0.003 0.000 2.084 88 Q HA -0.102 4.282 4.340 0.074 0.000 0.202 88 Q C 2.425 178.422 176.000 -0.004 0.000 0.978 88 Q CA 1.391 57.193 55.803 -0.003 0.000 0.844 88 Q CB -0.379 28.358 28.738 -0.002 0.000 0.898 88 Q HN 0.694 nan 8.270 nan 0.000 0.426 89 A N 1.083 123.901 122.820 -0.004 0.000 1.898 89 A HA -0.066 4.298 4.320 0.074 0.000 0.216 89 A C 2.307 179.887 177.584 -0.006 0.000 1.181 89 A CA 1.439 53.474 52.037 -0.004 0.000 0.620 89 A CB -0.728 18.270 19.000 -0.004 0.000 0.819 89 A HN 0.385 nan 8.150 nan 0.000 0.442 90 A N -0.047 122.769 122.820 -0.006 0.000 1.933 90 A HA 0.156 4.520 4.320 0.074 0.000 0.218 90 A C 2.439 180.017 177.584 -0.010 0.000 1.175 90 A CA 1.950 53.983 52.037 -0.008 0.000 0.628 90 A CB -0.927 18.069 19.000 -0.008 0.000 0.814 90 A HN 1.078 nan 8.150 nan 0.000 0.444 91 A N -0.550 122.264 122.820 -0.009 0.000 2.019 91 A HA -0.131 4.233 4.320 0.074 0.000 0.219 91 A C 1.843 179.420 177.584 -0.011 0.000 1.164 91 A CA 1.542 53.573 52.037 -0.010 0.000 0.644 91 A CB -0.370 18.625 19.000 -0.007 0.000 0.805 91 A HN 0.459 nan 8.150 nan 0.000 0.449 92 E N 0.253 120.447 120.200 -0.010 0.000 2.204 92 E HA -0.182 4.212 4.350 0.074 0.000 0.195 92 E C 2.006 178.597 176.600 -0.015 0.000 0.990 92 E CA 0.956 57.349 56.400 -0.011 0.000 0.821 92 E CB -0.288 29.407 29.700 -0.008 0.000 0.750 92 E HN 0.737 nan 8.360 nan 0.000 0.477 93 Q N 0.104 119.894 119.800 -0.015 0.000 2.291 93 Q HA -0.084 4.301 4.340 0.074 0.000 0.206 93 Q C 2.382 178.366 176.000 -0.026 0.000 0.976 93 Q CA 0.596 56.388 55.803 -0.018 0.000 0.875 93 Q CB -0.204 28.524 28.738 -0.017 0.000 0.927 93 Q HN 0.373 nan 8.270 nan 0.000 0.450 94 L N 0.662 121.867 121.223 -0.029 0.000 2.191 94 L HA -0.188 4.196 4.340 0.074 0.000 0.212 94 L C 2.265 179.105 176.870 -0.050 0.000 1.103 94 L CA 1.165 55.981 54.840 -0.041 0.000 0.769 94 L CB -0.358 41.681 42.059 -0.033 0.000 0.908 94 L HN 0.178 nan 8.230 nan 0.000 0.438 95 K N -0.608 119.768 120.400 -0.040 0.000 2.148 95 K HA -0.098 4.266 4.320 0.074 0.000 0.204 95 K C 2.070 178.639 176.600 -0.051 0.000 1.050 95 K CA 1.549 57.808 56.287 -0.047 0.000 0.942 95 K CB -0.197 32.286 32.500 -0.029 0.000 0.724 95 K HN 0.274 nan 8.250 nan 0.000 0.446 96 T N 0.717 115.249 114.554 -0.036 0.000 2.708 96 T HA -0.116 4.278 4.350 0.074 0.000 0.266 96 T C 1.926 176.611 174.700 -0.026 0.000 1.037 96 T CA 1.759 63.842 62.100 -0.029 0.000 1.146 96 T CB -0.330 68.528 68.868 -0.018 0.000 0.865 96 T HN 0.254 nan 8.240 nan 0.000 0.435 97 T N 1.757 116.298 114.554 -0.022 0.000 2.746 97 T HA -0.085 4.310 4.350 0.074 0.000 0.267 97 T C 2.024 176.720 174.700 -0.006 0.000 1.039 97 T CA 1.072 63.183 62.100 0.018 0.000 1.142 97 T CB -0.177 68.663 68.868 -0.045 0.000 0.866 97 T HN 0.334 nan 8.240 nan 0.000 0.444 98 R N 1.391 121.816 120.500 -0.125 0.000 2.083 98 R HA -0.109 4.275 4.340 0.074 0.000 0.237 98 R C 2.102 178.204 176.300 -0.331 0.000 1.137 98 R CA 1.969 57.878 56.100 -0.318 0.000 0.951 98 R CB -0.437 29.670 30.300 -0.322 0.000 0.851 98 R HN 0.518 nan 8.270 nan 0.000 0.434 99 N N -0.153 118.451 118.700 -0.159 0.000 2.120 99 N HA -0.157 4.627 4.740 0.074 0.000 0.188 99 N C 1.839 177.316 175.510 -0.056 0.000 1.024 99 N CA 1.043 54.044 53.050 -0.081 0.000 0.852 99 N CB -0.143 38.317 38.487 -0.046 0.000 1.003 99 N HN 0.318 nan 8.380 nan 0.000 0.424 100 A N 0.492 123.273 122.820 -0.066 0.000 1.898 100 A HA -0.122 4.242 4.320 0.074 0.000 0.216 100 A C 1.647 179.076 177.584 -0.258 0.000 1.181 100 A CA 1.122 53.068 52.037 -0.153 0.000 0.620 100 A CB -0.712 18.185 19.000 -0.171 0.000 0.819 100 A HN 0.328 nan 8.150 nan 0.000 0.442 101 Y N -0.868 119.391 120.300 -0.069 0.000 2.337 101 Y HA -0.085 4.505 4.550 0.068 0.000 0.293 101 Y C 2.409 178.395 175.900 0.142 0.000 1.123 101 Y CA 1.536 59.644 58.100 0.013 0.000 1.201 101 Y CB -0.412 38.034 38.460 -0.023 0.000 1.011 101 Y HN 0.501 nan 8.280 nan 0.000 0.545 102 H N -1.206 117.930 119.070 0.110 0.000 2.353 102 H HA -0.226 4.334 4.556 0.007 0.000 0.300 102 H C 2.141 177.468 175.328 -0.002 0.000 1.090 102 H CA 0.999 57.098 56.048 0.085 0.000 1.327 102 H CB 0.128 29.930 29.762 0.066 0.000 1.383 102 H HN 0.223 nan 8.280 nan 0.000 0.508 103 Q N 1.839 121.674 119.800 0.060 0.000 2.112 103 Q HA -0.173 4.211 4.340 0.074 0.000 0.206 103 Q C 1.819 177.736 176.000 -0.138 0.000 0.987 103 Q CA 1.829 57.604 55.803 -0.048 0.000 0.858 103 Q CB 0.023 28.707 28.738 -0.089 0.000 0.905 103 Q HN 0.333 nan 8.270 nan 0.000 0.420 104 K N -1.540 118.685 120.400 -0.293 0.000 2.044 104 K HA -0.066 4.298 4.320 0.074 0.000 0.204 104 K C 1.398 177.673 176.600 -0.541 0.000 1.049 104 K CA 1.489 57.418 56.287 -0.596 0.000 0.945 104 K CB 0.053 31.798 32.500 -1.259 0.000 0.724 104 K HN 0.351 nan 8.250 nan 0.000 0.440 105 Y N -0.527 119.851 120.300 0.130 0.000 2.500 105 Y HA 0.212 4.813 4.550 0.085 0.000 0.246 105 Y C 1.055 177.012 175.900 0.094 0.000 1.146 105 Y CA -0.853 57.328 58.100 0.135 0.000 1.230 105 Y CB 0.637 39.266 38.460 0.282 0.000 1.214 105 Y HN -0.117 nan 8.280 nan 0.000 0.526 106 R N 0.000 120.605 120.500 0.176 0.000 2.786 106 R HA 0.000 4.384 4.340 0.074 0.000 0.208 106 R CA 0.000 56.127 56.100 0.045 0.000 0.921 106 R CB 0.000 30.209 30.300 -0.152 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535