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 3m4c_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWCLIG QIHAALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 D N 1.079 121.477 120.400 -0.003 0.000 2.423 2 D HA 0.347 4.987 4.640 -0.000 0.000 0.255 2 D C 1.292 177.596 176.300 0.008 0.000 1.174 2 D CA -0.629 53.370 54.000 -0.002 0.000 1.008 2 D CB 0.387 41.188 40.800 0.001 0.000 1.101 2 D HN 0.375 nan 8.370 nan 0.000 0.516 3 L N -0.387 120.848 121.223 0.020 0.000 2.013 3 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 3 L C 2.170 179.082 176.870 0.070 0.000 1.073 3 L CA 1.811 56.684 54.840 0.056 0.000 0.753 3 L CB -0.313 41.803 42.059 0.095 0.000 0.890 3 L HN 0.503 nan 8.230 nan 0.000 0.432 4 E N -0.397 119.834 120.200 0.052 0.000 2.077 4 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 4 E C 1.722 178.345 176.600 0.040 0.000 0.989 4 E CA 1.391 57.819 56.400 0.046 0.000 0.800 4 E CB -0.075 29.642 29.700 0.028 0.000 0.746 4 E HN 0.562 nan 8.360 nan 0.000 0.452 5 D N 0.720 121.137 120.400 0.028 0.000 2.097 5 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 5 D C 1.675 177.992 176.300 0.027 0.000 0.989 5 D CA 0.792 54.805 54.000 0.022 0.000 0.827 5 D CB -0.400 40.407 40.800 0.012 0.000 0.966 5 D HN 0.101 nan 8.370 nan 0.000 0.456 6 N N 0.330 119.047 118.700 0.027 0.000 2.166 6 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 6 N C 1.836 177.382 175.510 0.061 0.000 1.019 6 N CA 0.710 53.776 53.050 0.027 0.000 0.856 6 N CB -0.180 38.306 38.487 -0.002 0.000 0.993 6 N HN 0.187 nan 8.380 nan 0.000 0.426 7 M N 0.791 120.444 119.600 0.089 0.000 2.117 7 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 7 M C 2.097 178.444 176.300 0.079 0.000 1.065 7 M CA 1.141 56.510 55.300 0.114 0.000 1.114 7 M CB -1.086 31.593 32.600 0.132 0.000 1.361 7 M HN 0.094 nan 8.290 nan 0.000 0.408 8 E N 0.283 120.516 120.200 0.055 0.000 2.085 8 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 8 E C 1.775 178.398 176.600 0.037 0.000 0.994 8 E CA 2.235 58.658 56.400 0.040 0.000 0.801 8 E CB -0.207 29.509 29.700 0.028 0.000 0.743 8 E HN 0.416 nan 8.360 nan 0.000 0.453 9 T N 0.961 115.536 114.554 0.035 0.000 2.684 9 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 9 T C 1.551 176.272 174.700 0.035 0.000 1.036 9 T CA 1.202 63.320 62.100 0.029 0.000 1.148 9 T CB -0.276 68.606 68.868 0.022 0.000 0.863 9 T HN 0.052 nan 8.240 nan 0.000 0.436 10 L N 1.767 123.019 121.223 0.048 0.000 1.989 10 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 10 L C 2.337 179.236 176.870 0.049 0.000 1.071 10 L CA 1.629 56.501 54.840 0.053 0.000 0.749 10 L CB -1.427 40.680 42.059 0.080 0.000 0.890 10 L HN 0.221 nan 8.230 nan 0.000 0.431 11 N N -0.393 118.340 118.700 0.057 0.000 2.084 11 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 11 N C 1.509 177.040 175.510 0.035 0.000 1.030 11 N CA 1.488 54.568 53.050 0.050 0.000 0.849 11 N CB -0.085 38.434 38.487 0.054 0.000 1.012 11 N HN 0.263 nan 8.380 nan 0.000 0.423 12 D N -0.067 120.351 120.400 0.030 0.000 2.104 12 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 12 D C 1.449 177.760 176.300 0.020 0.000 0.994 12 D CA 0.885 54.898 54.000 0.022 0.000 0.830 12 D CB -0.456 40.355 40.800 0.020 0.000 0.959 12 D HN 0.354 nan 8.370 nan 0.000 0.452 13 N N 0.231 118.944 118.700 0.021 0.000 2.331 13 N HA -0.086 4.654 4.740 -0.000 0.000 0.180 13 N C 1.853 177.374 175.510 0.017 0.000 1.019 13 N CA 0.086 53.147 53.050 0.018 0.000 0.881 13 N CB -0.013 38.485 38.487 0.018 0.000 0.972 13 N HN 0.118 nan 8.380 nan 0.000 0.435 14 L N 2.172 123.407 121.223 0.021 0.000 2.042 14 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 14 L C 1.981 178.861 176.870 0.016 0.000 1.076 14 L CA 1.730 56.581 54.840 0.018 0.000 0.749 14 L CB -0.337 41.734 42.059 0.021 0.000 0.893 14 L HN -0.012 nan 8.230 nan 0.000 0.432 15 K N -1.534 118.876 120.400 0.017 0.000 2.057 15 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 15 K C 1.958 178.565 176.600 0.011 0.000 1.050 15 K CA 1.387 57.682 56.287 0.014 0.000 0.935 15 K CB -0.352 32.156 32.500 0.015 0.000 0.715 15 K HN 0.193 nan 8.250 nan 0.000 0.439 16 V N 2.032 121.953 119.914 0.011 0.000 2.287 16 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 16 V C 2.186 178.284 176.094 0.008 0.000 1.053 16 V CA 1.756 64.062 62.300 0.009 0.000 1.027 16 V CB -0.424 31.404 31.823 0.009 0.000 0.646 16 V HN 0.275 nan 8.190 nan 0.000 0.447 17 I N -0.259 120.317 120.570 0.009 0.000 2.163 17 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 17 I C 2.527 178.649 176.117 0.008 0.000 1.085 17 I CA 1.755 63.061 61.300 0.009 0.000 1.347 17 I CB -0.504 37.503 38.000 0.010 0.000 1.044 17 I HN 0.381 nan 8.210 nan 0.000 0.408 18 E N 1.175 121.380 120.200 0.009 0.000 2.085 18 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 18 E C 2.007 178.611 176.600 0.007 0.000 0.994 18 E CA 1.697 58.101 56.400 0.008 0.000 0.801 18 E CB -0.114 29.591 29.700 0.009 0.000 0.743 18 E HN 0.591 nan 8.360 nan 0.000 0.453 19 K N 0.387 120.791 120.400 0.006 0.000 2.400 19 K HA 0.265 4.585 4.320 -0.000 0.000 0.194 19 K C 0.579 177.181 176.600 0.004 0.000 1.033 19 K CA 0.313 56.604 56.287 0.005 0.000 1.021 19 K CB 0.409 32.912 32.500 0.006 0.000 0.808 19 K HN -0.051 nan 8.250 nan 0.000 0.505 20 A N 2.758 125.581 122.820 0.005 0.000 2.483 20 A HA 0.059 4.379 4.320 -0.000 0.000 0.238 20 A C 0.032 177.617 177.584 0.003 0.000 1.070 20 A CA 0.119 52.158 52.037 0.003 0.000 0.770 20 A CB 0.152 19.154 19.000 0.003 0.000 1.008 20 A HN 0.558 nan 8.150 nan 0.000 0.497 21 D N -0.571 119.830 120.400 0.002 0.000 2.513 21 D HA 0.142 4.782 4.640 -0.000 0.000 0.222 21 D C -0.338 175.962 176.300 -0.000 0.000 1.210 21 D CA -0.053 53.948 54.000 0.001 0.000 0.825 21 D CB -0.634 40.166 40.800 0.001 0.000 1.037 21 D HN 0.646 nan 8.370 nan 0.000 0.506 22 N N -1.945 116.755 118.700 -0.001 0.000 2.484 22 N HA 0.522 5.262 4.740 -0.000 0.000 0.269 22 N C 0.492 176.000 175.510 -0.003 0.000 1.237 22 N CA -0.601 52.448 53.050 -0.002 0.000 0.838 22 N CB 1.523 40.009 38.487 -0.003 0.000 1.593 22 N HN -0.155 nan 8.380 nan 0.000 0.485 23 A N 0.950 123.767 122.820 -0.006 0.000 1.902 23 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 23 A C 2.182 179.761 177.584 -0.010 0.000 1.181 23 A CA 1.945 53.977 52.037 -0.008 0.000 0.623 23 A CB -1.461 17.532 19.000 -0.012 0.000 0.818 23 A HN 0.886 nan 8.150 nan 0.000 0.443 24 A N -0.821 121.993 122.820 -0.009 0.000 1.908 24 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 24 A C 2.202 179.782 177.584 -0.007 0.000 1.181 24 A CA 1.924 53.956 52.037 -0.010 0.000 0.627 24 A CB -0.593 18.401 19.000 -0.009 0.000 0.818 24 A HN 0.665 nan 8.150 nan 0.000 0.445 25 Q N -0.465 119.333 119.800 -0.004 0.000 2.079 25 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 25 Q C 1.974 177.974 176.000 -0.000 0.000 0.974 25 Q CA 1.707 57.509 55.803 -0.002 0.000 0.840 25 Q CB -0.156 28.582 28.738 -0.000 0.000 0.898 25 Q HN 0.433 nan 8.270 nan 0.000 0.430 26 V N 1.223 121.136 119.914 -0.001 0.000 2.343 26 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 26 V C 2.131 178.225 176.094 -0.001 0.000 1.051 26 V CA 2.012 64.313 62.300 0.001 0.000 1.036 26 V CB -0.470 31.354 31.823 0.002 0.000 0.654 26 V HN 0.332 nan 8.190 nan 0.000 0.451 27 K N 0.097 120.493 120.400 -0.006 0.000 2.032 27 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 27 K C 1.995 178.589 176.600 -0.009 0.000 1.048 27 K CA 2.090 58.370 56.287 -0.012 0.000 0.927 27 K CB -0.393 32.096 32.500 -0.019 0.000 0.712 27 K HN 0.532 nan 8.250 nan 0.000 0.441 28 D N 0.476 120.872 120.400 -0.006 0.000 2.097 28 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 28 D C 1.804 178.104 176.300 0.001 0.000 0.989 28 D CA 1.489 55.487 54.000 -0.004 0.000 0.827 28 D CB 0.022 40.820 40.800 -0.003 0.000 0.966 28 D HN 0.209 nan 8.370 nan 0.000 0.456 29 A N 0.064 122.886 122.820 0.003 0.000 1.877 29 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 29 A C 2.413 180.004 177.584 0.011 0.000 1.186 29 A CA 1.258 53.300 52.037 0.008 0.000 0.620 29 A CB -0.956 18.049 19.000 0.009 0.000 0.822 29 A HN 0.375 nan 8.150 nan 0.000 0.443 30 L N -0.674 120.556 121.223 0.011 0.000 2.083 30 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 30 L C 2.774 179.654 176.870 0.017 0.000 1.083 30 L CA 1.723 56.573 54.840 0.017 0.000 0.752 30 L CB -0.819 41.251 42.059 0.017 0.000 0.899 30 L HN 0.353 nan 8.230 nan 0.000 0.433 31 T N -0.553 114.004 114.554 0.005 0.000 2.746 31 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 31 T C 1.899 176.605 174.700 0.010 0.000 1.039 31 T CA 1.271 63.372 62.100 0.002 0.000 1.142 31 T CB -0.083 68.780 68.868 -0.008 0.000 0.866 31 T HN 0.300 nan 8.240 nan 0.000 0.444 32 K N 0.548 120.953 120.400 0.010 0.000 2.097 32 K HA 0.101 4.421 4.320 -0.000 0.000 0.205 32 K C 2.381 178.989 176.600 0.014 0.000 1.050 32 K CA 1.037 57.330 56.287 0.011 0.000 0.938 32 K CB -0.198 32.308 32.500 0.010 0.000 0.718 32 K HN 0.344 nan 8.250 nan 0.000 0.442 33 M N 0.385 119.996 119.600 0.019 0.000 2.117 33 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 33 M C 2.464 178.776 176.300 0.020 0.000 1.065 33 M CA 1.561 56.874 55.300 0.023 0.000 1.114 33 M CB -0.393 32.224 32.600 0.027 0.000 1.361 33 M HN 0.199 nan 8.290 nan 0.000 0.408 34 A N 0.577 123.417 122.820 0.033 0.000 1.883 34 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 34 A C 2.376 179.965 177.584 0.008 0.000 1.186 34 A CA 2.148 54.212 52.037 0.045 0.000 0.624 34 A CB -1.032 18.028 19.000 0.100 0.000 0.822 34 A HN 0.510 nan 8.150 nan 0.000 0.444 35 A N -0.355 122.471 122.820 0.010 0.000 1.933 35 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 35 A C 2.499 180.069 177.584 -0.024 0.000 1.175 35 A CA 2.067 54.103 52.037 -0.001 0.000 0.628 35 A CB -0.976 18.029 19.000 0.007 0.000 0.814 35 A HN 1.072 nan 8.150 nan 0.000 0.444 36 A N -0.130 122.678 122.820 -0.020 0.000 1.902 36 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 36 A C 2.497 180.032 177.584 -0.082 0.000 1.181 36 A CA 2.042 54.060 52.037 -0.031 0.000 0.623 36 A CB -0.974 18.026 19.000 0.000 0.000 0.818 36 A HN 1.024 nan 8.150 nan 0.000 0.443 37 A N -0.171 122.601 122.820 -0.080 0.000 1.898 37 A HA 0.201 4.521 4.320 -0.000 0.000 0.216 37 A C 2.491 179.879 177.584 -0.327 0.000 1.181 37 A CA 1.939 53.885 52.037 -0.152 0.000 0.620 37 A CB -0.984 17.987 19.000 -0.049 0.000 0.819 37 A HN 1.048 nan 8.150 nan 0.000 0.442 38 A N -0.163 122.516 122.820 -0.235 0.000 1.933 38 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 38 A C 1.870 179.401 177.584 -0.089 0.000 1.175 38 A CA 2.199 54.110 52.037 -0.210 0.000 0.628 38 A CB -0.590 18.358 19.000 -0.086 0.000 0.814 38 A HN 0.502 nan 8.150 nan 0.000 0.444 39 D N -0.504 119.836 120.400 -0.099 0.000 2.183 39 D HA 0.075 4.715 4.640 -0.000 0.000 0.203 39 D C 1.937 178.142 176.300 -0.159 0.000 0.969 39 D CA 1.295 55.251 54.000 -0.073 0.000 0.842 39 D CB -0.156 40.612 40.800 -0.054 0.000 0.957 39 D HN 0.321 nan 8.370 nan 0.000 0.484 40 A N -0.523 122.101 122.820 -0.327 0.000 2.067 40 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 40 A C 1.980 179.077 177.584 -0.811 0.000 1.156 40 A CA 0.873 52.584 52.037 -0.543 0.000 0.683 40 A CB -1.258 17.325 19.000 -0.694 0.000 0.808 40 A HN 0.525 nan 8.150 nan 0.000 0.455 41 W N 2.245 122.972 121.300 -0.954 0.000 2.325 41 W HA -0.270 4.390 4.660 -0.000 0.000 0.299 41 W C 2.043 178.446 176.519 -0.193 0.000 1.215 41 W CA 2.271 59.200 57.345 -0.694 0.000 1.244 41 W CB -0.347 28.769 29.460 -0.574 0.000 1.140 41 W HN 0.384 nan 8.180 nan 0.000 0.523 42 S N -0.165 115.232 115.700 -0.504 0.000 2.593 42 S HA 0.460 4.930 4.470 -0.000 0.000 0.217 42 S C 0.926 175.347 174.600 -0.297 0.000 0.966 42 S CA 0.015 57.837 58.200 -0.630 0.000 0.914 42 S CB -0.757 62.175 63.200 -0.447 0.000 0.776 42 S HN 0.354 nan 8.310 nan 0.000 0.523 43 A N 1.482 124.210 122.820 -0.153 0.000 2.313 43 A HA 0.595 4.915 4.320 -0.000 0.000 0.261 43 A C 0.180 177.761 177.584 -0.005 0.000 1.090 43 A CA -0.301 51.710 52.037 -0.044 0.000 0.807 43 A CB 0.203 19.208 19.000 0.008 0.000 1.055 43 A HN 0.307 nan 8.150 nan 0.000 0.492 44 T N 3.648 118.150 114.554 -0.086 0.000 2.791 44 T HA 0.546 4.896 4.350 -0.000 0.000 0.288 44 T C -2.549 172.022 174.700 -0.214 0.000 0.999 44 T CA -0.748 61.234 62.100 -0.196 0.000 0.952 44 T CB 1.123 69.895 68.868 -0.159 0.000 0.938 44 T HN 0.605 nan 8.240 nan 0.000 0.444 45 P HA 0.281 nan 4.420 nan 0.000 0.274 45 P C -2.238 174.958 177.300 -0.174 0.000 1.231 45 P CA -1.648 61.301 63.100 -0.251 0.000 0.790 45 P CB 0.747 32.205 31.700 -0.403 0.000 0.951 46 P HA -0.164 nan 4.420 nan 0.000 0.216 46 P C 1.094 178.357 177.300 -0.062 0.000 1.157 46 P CA 2.074 65.138 63.100 -0.060 0.000 0.880 46 P CB -0.106 31.577 31.700 -0.028 0.000 0.791 47 K N -1.076 119.295 120.400 -0.049 0.000 2.555 47 K HA 0.058 4.378 4.320 -0.000 0.000 0.193 47 K C 1.186 177.759 176.600 -0.046 0.000 1.032 47 K CA 0.585 56.860 56.287 -0.020 0.000 1.004 47 K CB -0.175 32.347 32.500 0.037 0.000 0.804 47 K HN 0.245 nan 8.250 nan 0.000 0.496 48 L N -0.475 120.671 121.223 -0.130 0.000 3.016 48 L HA 0.134 4.474 4.340 -0.000 0.000 0.267 48 L C 1.173 177.950 176.870 -0.155 0.000 1.182 48 L CA -0.026 54.712 54.840 -0.171 0.000 0.997 48 L CB 0.335 42.194 42.059 -0.332 0.000 1.354 48 L HN 0.078 nan 8.230 nan 0.000 0.569 49 E N 1.224 121.351 120.200 -0.122 0.000 2.160 49 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 49 E C 1.215 177.769 176.600 -0.077 0.000 0.991 49 E CA 1.599 57.940 56.400 -0.099 0.000 0.810 49 E CB 0.089 29.744 29.700 -0.075 0.000 0.742 49 E HN 0.555 nan 8.360 nan 0.000 0.466 50 D N 0.369 120.731 120.400 -0.064 0.000 2.355 50 D HA -0.057 4.583 4.640 -0.000 0.000 0.218 50 D C 0.385 176.654 176.300 -0.052 0.000 1.004 50 D CA 0.413 54.384 54.000 -0.048 0.000 0.880 50 D CB 0.118 40.898 40.800 -0.034 0.000 0.911 50 D HN -0.140 nan 8.370 nan 0.000 0.528 51 K N 0.835 121.192 120.400 -0.070 0.000 2.144 51 K HA 0.216 4.536 4.320 -0.000 0.000 0.270 51 K C 0.153 176.703 176.600 -0.083 0.000 1.005 51 K CA -0.485 55.757 56.287 -0.075 0.000 0.932 51 K CB 1.589 34.033 32.500 -0.094 0.000 1.021 51 K HN 0.026 nan 8.250 nan 0.000 0.462 52 S N 2.007 117.661 115.700 -0.076 0.000 2.562 52 S HA 0.084 4.554 4.470 -0.000 0.000 0.281 52 S C -1.571 172.964 174.600 -0.109 0.000 1.333 52 S CA -1.030 57.124 58.200 -0.077 0.000 1.052 52 S CB 0.433 63.596 63.200 -0.062 0.000 0.884 52 S HN 0.244 nan 8.310 nan 0.000 0.506 53 P HA -0.051 nan 4.420 nan 0.000 0.219 53 P C 0.438 177.653 177.300 -0.142 0.000 1.146 53 P CA 1.013 64.055 63.100 -0.096 0.000 0.808 53 P CB 0.080 31.747 31.700 -0.053 0.000 0.779 54 D N -1.150 119.167 120.400 -0.139 0.000 2.342 54 D HA 0.006 4.646 4.640 -0.000 0.000 0.221 54 D C -0.009 176.066 176.300 -0.375 0.000 1.101 54 D CA -0.067 53.830 54.000 -0.172 0.000 0.837 54 D CB -0.242 40.565 40.800 0.012 0.000 0.938 54 D HN 0.067 nan 8.370 nan 0.000 0.508 55 S N -0.625 114.861 115.700 -0.356 0.000 2.585 55 S HA 0.233 4.703 4.470 -0.000 0.000 0.273 55 S C -1.617 172.784 174.600 -0.331 0.000 1.339 55 S CA -0.990 57.062 58.200 -0.247 0.000 1.028 55 S CB 1.583 64.698 63.200 -0.142 0.000 0.906 55 S HN -0.124 nan 8.310 nan 0.000 0.528 56 P HA -0.093 nan 4.420 nan 0.000 0.218 56 P C 0.960 178.313 177.300 0.089 0.000 1.148 56 P CA 1.211 64.371 63.100 0.099 0.000 0.822 56 P CB 0.035 31.801 31.700 0.111 0.000 0.784 57 E N -1.427 118.791 120.200 0.030 0.000 2.047 57 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 57 E C 2.001 178.519 176.600 -0.136 0.000 0.987 57 E CA 1.200 57.612 56.400 0.021 0.000 0.799 57 E CB -0.699 29.017 29.700 0.025 0.000 0.752 57 E HN 0.108 nan 8.360 nan 0.000 0.449 58 M N -0.168 119.340 119.600 -0.153 0.000 2.229 58 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 58 M C 1.843 178.193 176.300 0.083 0.000 1.063 58 M CA 1.627 56.866 55.300 -0.102 0.000 1.114 58 M CB -1.011 31.494 32.600 -0.158 0.000 1.387 58 M HN 0.309 nan 8.290 nan 0.000 0.420 59 H N -0.823 118.311 119.070 0.106 0.000 2.321 59 H HA -0.182 4.374 4.556 -0.000 0.000 0.300 59 H C 1.876 177.329 175.328 0.209 0.000 1.087 59 H CA 1.435 57.576 56.048 0.155 0.000 1.319 59 H CB -0.037 29.787 29.762 0.105 0.000 1.379 59 H HN 0.323 nan 8.280 nan 0.000 0.501 60 D N 0.059 120.646 120.400 0.312 0.000 2.144 60 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 60 D C 1.940 178.438 176.300 0.330 0.000 0.984 60 D CA 0.663 54.857 54.000 0.323 0.000 0.834 60 D CB -0.217 40.796 40.800 0.355 0.000 0.955 60 D HN 0.215 nan 8.370 nan 0.000 0.465 61 F N 1.253 121.203 119.950 -0.000 0.000 2.051 61 F HA -0.058 4.469 4.527 -0.000 0.000 0.296 61 F C 2.374 178.281 175.800 0.177 0.000 1.122 61 F CA 1.556 59.515 58.000 -0.067 0.000 1.201 61 F CB -0.214 38.608 39.000 -0.296 0.000 0.978 61 F HN -0.170 nan 8.300 nan 0.000 0.472 62 R N -1.182 119.526 120.500 0.347 0.000 2.096 62 R HA -0.236 4.104 4.340 -0.000 0.000 0.235 62 R C 2.236 178.853 176.300 0.528 0.000 1.127 62 R CA 1.623 58.032 56.100 0.515 0.000 0.968 62 R CB -0.900 29.787 30.300 0.645 0.000 0.861 62 R HN 0.486 nan 8.270 nan 0.000 0.440 63 H N -0.006 119.262 119.070 0.330 0.000 2.352 63 H HA -0.060 4.496 4.556 0.000 0.000 0.299 63 H C 1.987 177.389 175.328 0.123 0.000 1.097 63 H CA 1.874 58.079 56.048 0.261 0.000 1.311 63 H CB -0.503 29.371 29.762 0.187 0.000 1.377 63 H HN 0.233 nan 8.280 nan 0.000 0.504 64 G N -0.707 107.988 108.800 -0.174 0.000 2.440 64 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 64 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 64 G C 1.466 176.078 174.900 -0.481 0.000 1.154 64 G CA 0.934 45.792 45.100 -0.402 0.000 0.767 64 G HN 0.476 nan 8.290 nan 0.000 0.552 65 F N -0.887 118.883 119.950 -0.299 0.000 2.186 65 F HA 0.071 4.598 4.527 0.000 0.000 0.299 65 F C 2.450 177.964 175.800 -0.477 0.000 1.090 65 F CA 0.643 58.404 58.000 -0.399 0.000 1.307 65 F CB -0.208 38.526 39.000 -0.443 0.000 1.019 65 F HN 0.150 nan 8.300 nan 0.000 0.489 66 W N -1.261 120.010 121.300 -0.048 0.000 2.436 66 W HA -0.125 4.535 4.660 -0.000 0.000 0.284 66 W C 2.658 179.052 176.519 -0.209 0.000 1.225 66 W CA 0.675 57.920 57.345 -0.168 0.000 1.271 66 W CB -0.928 28.421 29.460 -0.184 0.000 1.114 66 W HN 0.083 nan 8.180 nan 0.000 0.559 67 C N 0.258 119.485 119.300 -0.121 0.000 2.413 67 C HA -0.216 4.244 4.460 -0.000 0.000 0.276 67 C C 2.691 177.607 174.990 -0.124 0.000 1.236 67 C CA 1.293 60.204 59.018 -0.179 0.000 1.735 67 C CB -1.322 26.217 27.740 -0.334 0.000 2.031 67 C HN 0.386 nan 8.230 nan 0.000 0.474 68 L N 0.824 121.955 121.223 -0.153 0.000 2.046 68 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 68 L C 2.267 179.093 176.870 -0.073 0.000 1.077 68 L CA 1.956 56.728 54.840 -0.114 0.000 0.747 68 L CB -0.667 41.314 42.059 -0.130 0.000 0.896 68 L HN 0.404 nan 8.230 nan 0.000 0.432 69 I N -0.779 119.731 120.570 -0.101 0.000 2.226 69 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 69 I C 2.461 178.490 176.117 -0.146 0.000 1.100 69 I CA 1.375 62.605 61.300 -0.116 0.000 1.374 69 I CB -1.022 36.858 38.000 -0.200 0.000 1.057 69 I HN 0.403 nan 8.210 nan 0.000 0.413 70 G N -0.097 108.635 108.800 -0.113 0.000 2.446 70 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 70 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 70 G C 1.569 176.468 174.900 -0.003 0.000 1.168 70 G CA 0.580 45.625 45.100 -0.091 0.000 0.771 70 G HN 0.411 nan 8.290 nan 0.000 0.551 71 Q N -0.285 119.511 119.800 -0.006 0.000 2.119 71 Q HA 0.044 4.384 4.340 -0.000 0.000 0.201 71 Q C 2.623 178.653 176.000 0.050 0.000 0.972 71 Q CA 0.796 56.608 55.803 0.013 0.000 0.847 71 Q CB -0.166 28.564 28.738 -0.013 0.000 0.903 71 Q HN 0.536 nan 8.270 nan 0.000 0.433 72 I N 0.051 120.660 120.570 0.065 0.000 2.179 72 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 72 I C 2.193 178.418 176.117 0.180 0.000 1.088 72 I CA 1.316 62.680 61.300 0.106 0.000 1.357 72 I CB -0.426 37.640 38.000 0.109 0.000 1.051 72 I HN 0.333 nan 8.210 nan 0.000 0.409 73 H N 0.335 119.423 119.070 0.030 0.000 2.319 73 H HA -0.177 4.379 4.556 0.000 0.000 0.299 73 H C 2.374 177.739 175.328 0.062 0.000 1.092 73 H CA 1.210 57.287 56.048 0.048 0.000 1.302 73 H CB 0.059 29.849 29.762 0.046 0.000 1.373 73 H HN 0.403 nan 8.280 nan 0.000 0.497 74 A N 1.162 124.081 122.820 0.165 0.000 1.933 74 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 74 A C 2.615 180.260 177.584 0.100 0.000 1.175 74 A CA 1.381 53.473 52.037 0.093 0.000 0.628 74 A CB -0.724 18.300 19.000 0.041 0.000 0.814 74 A HN 0.465 nan 8.150 nan 0.000 0.444 75 A N -0.645 122.225 122.820 0.083 0.000 1.902 75 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 75 A C 2.115 179.736 177.584 0.062 0.000 1.181 75 A CA 1.689 53.763 52.037 0.062 0.000 0.623 75 A CB -0.553 18.474 19.000 0.046 0.000 0.818 75 A HN 0.625 nan 8.150 nan 0.000 0.443 76 L N -1.023 120.238 121.223 0.063 0.000 2.093 76 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 76 L C 2.334 179.223 176.870 0.031 0.000 1.085 76 L CA 2.204 57.060 54.840 0.026 0.000 0.755 76 L CB -0.735 41.316 42.059 -0.014 0.000 0.904 76 L HN 0.603 nan 8.230 nan 0.000 0.435 77 H N -0.512 118.548 119.070 -0.016 0.000 2.352 77 H HA -0.161 4.395 4.556 0.000 0.000 0.299 77 H C 2.181 177.505 175.328 -0.007 0.000 1.097 77 H CA 2.361 58.401 56.048 -0.013 0.000 1.311 77 H CB 0.146 29.909 29.762 0.002 0.000 1.377 77 H HN 0.365 nan 8.280 nan 0.000 0.504 78 L N -0.087 121.214 121.223 0.129 0.000 2.056 78 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 78 L C 3.081 179.959 176.870 0.013 0.000 1.078 78 L CA 0.973 55.855 54.840 0.070 0.000 0.749 78 L CB -0.462 41.637 42.059 0.066 0.000 0.901 78 L HN 0.235 nan 8.230 nan 0.000 0.433 79 A N 0.281 123.105 122.820 0.006 0.000 1.902 79 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 79 A C 1.979 179.543 177.584 -0.035 0.000 1.181 79 A CA 2.105 54.135 52.037 -0.011 0.000 0.623 79 A CB -0.870 18.127 19.000 -0.006 0.000 0.818 79 A HN 0.533 nan 8.150 nan 0.000 0.443 80 N N -0.355 118.307 118.700 -0.064 0.000 2.289 80 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 80 N C 1.166 176.619 175.510 -0.096 0.000 1.016 80 N CA 1.114 54.107 53.050 -0.094 0.000 0.872 80 N CB -0.114 38.284 38.487 -0.148 0.000 0.973 80 N HN 0.616 nan 8.380 nan 0.000 0.433 81 E N -0.295 119.850 120.200 -0.092 0.000 2.476 81 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 81 E C 0.910 177.490 176.600 -0.033 0.000 1.064 81 E CA -0.009 56.352 56.400 -0.065 0.000 0.866 81 E CB 0.292 29.962 29.700 -0.050 0.000 0.952 81 E HN 0.421 nan 8.360 nan 0.000 0.492 82 G N 2.271 111.054 108.800 -0.029 0.000 2.162 82 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 82 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 82 G C 0.208 175.103 174.900 -0.008 0.000 0.976 82 G CA 0.115 45.204 45.100 -0.018 0.000 0.655 82 G HN 0.196 nan 8.290 nan 0.000 0.533 83 K N 1.053 121.451 120.400 -0.004 0.000 2.142 83 K HA 0.455 4.775 4.320 -0.000 0.000 0.250 83 K C 1.692 178.296 176.600 0.006 0.000 1.148 83 K CA -0.254 56.035 56.287 0.004 0.000 1.040 83 K CB 0.918 33.426 32.500 0.013 0.000 1.569 83 K HN 0.139 nan 8.250 nan 0.000 0.361 84 V N 2.185 122.100 119.914 0.003 0.000 2.261 84 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 84 V C 2.024 178.122 176.094 0.006 0.000 1.047 84 V CA 1.574 63.876 62.300 0.003 0.000 1.015 84 V CB -0.284 31.540 31.823 0.001 0.000 0.642 84 V HN 0.634 nan 8.190 nan 0.000 0.446 85 K N -0.033 120.370 120.400 0.006 0.000 2.057 85 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 85 K C 2.149 178.754 176.600 0.009 0.000 1.049 85 K CA 1.752 58.043 56.287 0.007 0.000 0.931 85 K CB -0.228 32.276 32.500 0.006 0.000 0.714 85 K HN 0.577 nan 8.250 nan 0.000 0.440 86 E N 0.585 120.792 120.200 0.011 0.000 2.072 86 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 86 E C 2.068 178.679 176.600 0.018 0.000 0.985 86 E CA 0.945 57.354 56.400 0.015 0.000 0.801 86 E CB -0.080 29.631 29.700 0.019 0.000 0.750 86 E HN 0.319 nan 8.360 nan 0.000 0.452 87 A N 1.196 124.027 122.820 0.018 0.000 1.930 87 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 87 A C 2.039 179.632 177.584 0.016 0.000 1.175 87 A CA 1.256 53.305 52.037 0.020 0.000 0.627 87 A CB -0.350 18.661 19.000 0.018 0.000 0.815 87 A HN 0.162 nan 8.150 nan 0.000 0.443 88 Q N -0.677 119.130 119.800 0.012 0.000 2.119 88 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 88 Q C 2.431 178.436 176.000 0.009 0.000 0.972 88 Q CA 1.277 57.086 55.803 0.010 0.000 0.847 88 Q CB -0.361 28.382 28.738 0.008 0.000 0.903 88 Q HN 0.690 nan 8.270 nan 0.000 0.433 89 A N 1.125 123.950 122.820 0.009 0.000 1.902 89 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 89 A C 2.306 179.895 177.584 0.008 0.000 1.181 89 A CA 1.587 53.628 52.037 0.008 0.000 0.623 89 A CB -0.822 18.182 19.000 0.008 0.000 0.818 89 A HN 0.400 nan 8.150 nan 0.000 0.443 90 A N -0.162 122.665 122.820 0.011 0.000 1.940 90 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 90 A C 2.478 180.068 177.584 0.010 0.000 1.176 90 A CA 2.159 54.203 52.037 0.012 0.000 0.631 90 A CB -0.946 18.066 19.000 0.021 0.000 0.814 90 A HN 1.062 nan 8.150 nan 0.000 0.446 91 A N -0.284 122.543 122.820 0.011 0.000 1.930 91 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 91 A C 1.941 179.527 177.584 0.003 0.000 1.175 91 A CA 2.028 54.070 52.037 0.009 0.000 0.627 91 A CB -0.457 18.550 19.000 0.011 0.000 0.815 91 A HN 0.563 nan 8.150 nan 0.000 0.443 92 E N 0.449 120.652 120.200 0.004 0.000 2.085 92 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 92 E C 2.016 178.614 176.600 -0.004 0.000 0.994 92 E CA 2.029 58.430 56.400 0.001 0.000 0.801 92 E CB -0.425 29.276 29.700 0.003 0.000 0.743 92 E HN 0.711 nan 8.360 nan 0.000 0.453 93 Q N -0.273 119.524 119.800 -0.005 0.000 2.291 93 Q HA -0.060 4.280 4.340 -0.000 0.000 0.205 93 Q C 2.276 178.264 176.000 -0.020 0.000 0.970 93 Q CA 0.931 56.727 55.803 -0.010 0.000 0.876 93 Q CB -0.105 28.629 28.738 -0.007 0.000 0.935 93 Q HN 0.374 nan 8.270 nan 0.000 0.455 94 L N 0.659 121.870 121.223 -0.020 0.000 2.129 94 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 94 L C 2.136 178.975 176.870 -0.052 0.000 1.087 94 L CA 1.330 56.149 54.840 -0.035 0.000 0.757 94 L CB -0.414 41.630 42.059 -0.024 0.000 0.896 94 L HN 0.191 nan 8.230 nan 0.000 0.434 95 K N -0.551 119.827 120.400 -0.037 0.000 2.113 95 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 95 K C 2.022 178.585 176.600 -0.060 0.000 1.047 95 K CA 1.843 58.104 56.287 -0.042 0.000 0.928 95 K CB -0.390 32.100 32.500 -0.017 0.000 0.716 95 K HN 0.328 nan 8.250 nan 0.000 0.446 96 T N 0.732 115.256 114.554 -0.050 0.000 2.665 96 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 96 T C 1.938 176.589 174.700 -0.083 0.000 1.035 96 T CA 2.005 64.074 62.100 -0.052 0.000 1.151 96 T CB -0.437 68.409 68.868 -0.036 0.000 0.862 96 T HN 0.311 nan 8.240 nan 0.000 0.438 97 T N 1.420 115.913 114.554 -0.102 0.000 2.777 97 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 97 T C 2.384 176.946 174.700 -0.230 0.000 1.040 97 T CA 1.257 63.268 62.100 -0.147 0.000 1.141 97 T CB -0.766 68.013 68.868 -0.147 0.000 0.868 97 T HN 0.484 nan 8.240 nan 0.000 0.444 98 C N 2.018 121.171 119.300 -0.245 0.000 2.393 98 C HA -0.140 4.320 4.460 -0.000 0.000 0.276 98 C C 2.643 177.304 174.990 -0.549 0.000 1.215 98 C CA 0.790 59.557 59.018 -0.417 0.000 1.743 98 C CB -1.611 25.976 27.740 -0.256 0.000 2.044 98 C HN 0.653 nan 8.230 nan 0.000 0.464 99 N N 1.268 119.820 118.700 -0.246 0.000 2.120 99 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 99 N C 1.920 177.375 175.510 -0.093 0.000 1.024 99 N CA 1.272 54.256 53.050 -0.109 0.000 0.852 99 N CB -0.268 38.198 38.487 -0.035 0.000 1.003 99 N HN 0.560 nan 8.380 nan 0.000 0.424 100 A N 0.654 123.408 122.820 -0.111 0.000 1.883 100 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 100 A C 2.539 180.076 177.584 -0.077 0.000 1.186 100 A CA 1.335 53.326 52.037 -0.077 0.000 0.624 100 A CB -1.252 17.711 19.000 -0.062 0.000 0.822 100 A HN 0.567 nan 8.150 nan 0.000 0.444 101 C N -0.727 118.507 119.300 -0.109 0.000 2.446 101 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 101 C C 2.550 177.605 174.990 0.109 0.000 1.275 101 C CA 1.367 60.383 59.018 -0.005 0.000 1.727 101 C CB -1.687 25.974 27.740 -0.132 0.000 2.010 101 C HN 0.738 nan 8.230 nan 0.000 0.486 102 H N -0.752 118.328 119.070 0.015 0.000 2.319 102 H HA -0.193 4.363 4.556 -0.000 0.000 0.299 102 H C 2.326 177.642 175.328 -0.019 0.000 1.092 102 H CA 1.789 57.853 56.048 0.027 0.000 1.302 102 H CB -0.154 29.618 29.762 0.016 0.000 1.373 102 H HN 0.415 nan 8.280 nan 0.000 0.497 103 Q N 1.164 121.008 119.800 0.074 0.000 2.135 103 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 103 Q C 1.748 177.688 176.000 -0.101 0.000 0.981 103 Q CA 1.639 57.435 55.803 -0.011 0.000 0.856 103 Q CB 0.164 28.884 28.738 -0.030 0.000 0.902 103 Q HN 0.407 nan 8.270 nan 0.000 0.425 104 K N -2.003 118.256 120.400 -0.235 0.000 2.099 104 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 104 K C 1.117 177.398 176.600 -0.532 0.000 1.047 104 K CA 1.146 57.093 56.287 -0.567 0.000 0.963 104 K CB 0.227 32.062 32.500 -1.109 0.000 0.759 104 K HN 0.274 nan 8.250 nan 0.000 0.451 105 Y N -0.177 120.196 120.300 0.121 0.000 2.471 105 Y HA 0.243 4.793 4.550 -0.000 0.000 0.249 105 Y C 1.000 176.961 175.900 0.100 0.000 1.116 105 Y CA -0.846 57.321 58.100 0.112 0.000 1.240 105 Y CB 0.634 39.207 38.460 0.188 0.000 1.251 105 Y HN -0.118 nan 8.280 nan 0.000 0.527 106 R N 0.000 120.627 120.500 0.212 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.171 56.100 0.118 0.000 0.921 106 R CB 0.000 30.310 30.300 0.016 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535