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 1a5m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 E N 2.253 122.444 120.200 -0.016 0.000 2.271 2 E HA -0.126 4.224 4.350 0.000 0.000 0.223 2 E C -0.996 175.595 176.600 -0.015 0.000 1.223 2 E CA 0.452 56.844 56.400 -0.014 0.000 0.704 2 E CB -1.679 28.014 29.700 -0.012 0.000 1.194 2 E HN 0.477 nan 8.360 nan 0.000 0.375 3 L N 0.966 122.179 121.223 -0.017 0.000 2.410 3 L HA 0.173 4.513 4.340 0.000 0.000 0.273 3 L C 1.402 178.264 176.870 -0.013 0.000 1.144 3 L CA 0.248 55.077 54.840 -0.018 0.000 0.863 3 L CB 0.204 42.250 42.059 -0.022 0.000 1.140 3 L HN 0.279 nan 8.230 nan 0.000 0.463 4 T N 0.216 114.763 114.554 -0.012 0.000 2.816 4 T HA 0.240 4.590 4.350 0.000 0.000 0.282 4 T C -1.808 172.888 174.700 -0.006 0.000 0.993 4 T CA -1.707 60.389 62.100 -0.008 0.000 0.994 4 T CB 1.206 70.070 68.868 -0.007 0.000 1.025 4 T HN 0.312 nan 8.240 nan 0.000 0.529 5 P HA -0.133 nan 4.420 nan 0.000 0.216 5 P C 1.775 179.076 177.300 0.001 0.000 1.150 5 P CA 1.076 64.176 63.100 -0.000 0.000 0.837 5 P CB -0.044 31.658 31.700 0.002 0.000 0.786 6 R N 0.299 120.799 120.500 0.000 0.000 2.115 6 R HA -0.093 4.247 4.340 0.000 0.000 0.230 6 R C 1.688 177.986 176.300 -0.004 0.000 1.111 6 R CA 1.475 57.576 56.100 0.001 0.000 0.976 6 R CB -1.117 29.185 30.300 0.003 0.000 0.870 6 R HN 0.225 nan 8.270 nan 0.000 0.445 7 E N 1.196 121.389 120.200 -0.011 0.000 2.072 7 E HA -0.073 4.277 4.350 0.000 0.000 0.190 7 E C 1.895 178.483 176.600 -0.020 0.000 0.982 7 E CA 1.055 57.441 56.400 -0.022 0.000 0.803 7 E CB 0.102 29.784 29.700 -0.030 0.000 0.755 7 E HN 0.386 nan 8.360 nan 0.000 0.453 8 K N 0.649 121.042 120.400 -0.012 0.000 2.148 8 K HA -0.147 4.173 4.320 0.000 0.000 0.204 8 K C 1.716 178.320 176.600 0.006 0.000 1.050 8 K CA 1.200 57.484 56.287 -0.005 0.000 0.942 8 K CB -0.006 32.493 32.500 -0.002 0.000 0.724 8 K HN 0.016 nan 8.250 nan 0.000 0.446 9 D N 1.084 121.489 120.400 0.008 0.000 2.117 9 D HA -0.109 4.531 4.640 0.000 0.000 0.198 9 D C 1.665 177.979 176.300 0.023 0.000 0.982 9 D CA 1.113 55.122 54.000 0.015 0.000 0.828 9 D CB 0.235 41.043 40.800 0.013 0.000 0.967 9 D HN -0.083 nan 8.370 nan 0.000 0.464 10 K N 0.091 120.501 120.400 0.017 0.000 2.209 10 K HA -0.050 4.270 4.320 0.000 0.000 0.204 10 K C 2.207 178.839 176.600 0.053 0.000 1.048 10 K CA 0.232 56.535 56.287 0.026 0.000 0.940 10 K CB -0.257 32.244 32.500 0.002 0.000 0.729 10 K HN 0.331 nan 8.250 nan 0.000 0.451 11 L N 0.724 121.969 121.223 0.036 0.000 2.201 11 L HA -0.121 4.219 4.340 0.000 0.000 0.212 11 L C 2.393 179.342 176.870 0.131 0.000 1.105 11 L CA 0.475 55.357 54.840 0.070 0.000 0.775 11 L CB -0.262 41.811 42.059 0.024 0.000 0.913 11 L HN 0.145 nan 8.230 nan 0.000 0.440 12 L N -0.642 120.630 121.223 0.082 0.000 2.072 12 L HA -0.218 4.122 4.340 0.000 0.000 0.205 12 L C 2.448 179.361 176.870 0.071 0.000 1.079 12 L CA 0.979 55.859 54.840 0.067 0.000 0.752 12 L CB -0.021 42.062 42.059 0.040 0.000 0.906 12 L HN 0.186 nan 8.230 nan 0.000 0.436 13 L N -0.620 120.649 121.223 0.076 0.000 2.046 13 L HA -0.237 4.103 4.340 0.000 0.000 0.208 13 L C 2.247 179.173 176.870 0.092 0.000 1.077 13 L CA 1.887 56.766 54.840 0.064 0.000 0.747 13 L CB -0.878 41.216 42.059 0.059 0.000 0.896 13 L HN 0.338 nan 8.230 nan 0.000 0.432 14 F N 0.094 120.037 119.950 -0.013 0.000 2.095 14 F HA -0.257 4.270 4.527 0.000 0.000 0.298 14 F C 2.278 178.073 175.800 -0.009 0.000 1.104 14 F CA 2.369 60.362 58.000 -0.012 0.000 1.232 14 F CB -0.823 38.168 39.000 -0.015 0.000 0.987 14 F HN 0.102 nan 8.300 nan 0.000 0.475 15 T N 0.701 115.281 114.554 0.043 0.000 2.746 15 T HA -0.146 4.204 4.350 0.000 0.000 0.267 15 T C 2.219 176.852 174.700 -0.112 0.000 1.039 15 T CA 1.324 63.382 62.100 -0.071 0.000 1.142 15 T CB -0.882 68.019 68.868 0.054 0.000 0.866 15 T HN 0.390 nan 8.240 nan 0.000 0.444 16 A N 1.502 124.286 122.820 -0.059 0.000 1.933 16 A HA 0.134 4.454 4.320 0.000 0.000 0.218 16 A C 2.637 180.163 177.584 -0.097 0.000 1.175 16 A CA 1.802 53.803 52.037 -0.060 0.000 0.628 16 A CB -1.047 17.932 19.000 -0.035 0.000 0.814 16 A HN 0.517 nan 8.150 nan 0.000 0.444 17 A N -0.392 122.350 122.820 -0.130 0.000 1.969 17 A HA 0.026 4.346 4.320 0.000 0.000 0.218 17 A C 2.114 179.579 177.584 -0.198 0.000 1.169 17 A CA 1.290 53.238 52.037 -0.148 0.000 0.635 17 A CB -0.518 18.398 19.000 -0.140 0.000 0.810 17 A HN 0.473 nan 8.150 nan 0.000 0.445 18 L N -0.402 120.644 121.223 -0.295 0.000 2.083 18 L HA -0.171 4.169 4.340 0.000 0.000 0.209 18 L C 2.504 179.285 176.870 -0.148 0.000 1.083 18 L CA 1.066 55.744 54.840 -0.270 0.000 0.752 18 L CB -0.577 41.289 42.059 -0.321 0.000 0.899 18 L HN 0.274 nan 8.230 nan 0.000 0.433 19 V N 0.063 119.907 119.914 -0.118 0.000 2.261 19 V HA -0.288 3.832 4.120 0.000 0.000 0.246 19 V C 2.773 178.827 176.094 -0.066 0.000 1.047 19 V CA 1.881 64.136 62.300 -0.075 0.000 1.015 19 V CB -1.025 30.764 31.823 -0.058 0.000 0.642 19 V HN 0.477 nan 8.190 nan 0.000 0.446 20 A N -0.464 122.313 122.820 -0.071 0.000 1.902 20 A HA -0.291 4.029 4.320 0.000 0.000 0.217 20 A C 2.297 179.847 177.584 -0.057 0.000 1.181 20 A CA 2.072 54.073 52.037 -0.060 0.000 0.623 20 A CB -0.611 18.350 19.000 -0.064 0.000 0.818 20 A HN 0.631 nan 8.150 nan 0.000 0.443 21 E N -0.331 119.827 120.200 -0.070 0.000 2.070 21 E HA -0.257 4.093 4.350 0.000 0.000 0.197 21 E C 2.279 178.850 176.600 -0.048 0.000 1.004 21 E CA 1.454 57.818 56.400 -0.060 0.000 0.805 21 E CB -0.104 29.549 29.700 -0.078 0.000 0.744 21 E HN 0.616 nan 8.360 nan 0.000 0.451 22 R N -0.252 120.217 120.500 -0.051 0.000 2.092 22 R HA -0.050 4.290 4.340 0.000 0.000 0.231 22 R C 2.586 178.868 176.300 -0.030 0.000 1.119 22 R CA 1.339 57.417 56.100 -0.038 0.000 0.970 22 R CB -0.110 30.167 30.300 -0.039 0.000 0.864 22 R HN 0.106 nan 8.270 nan 0.000 0.440 23 R N 0.243 120.725 120.500 -0.031 0.000 2.092 23 R HA -0.100 4.240 4.340 0.000 0.000 0.231 23 R C 2.237 178.524 176.300 -0.023 0.000 1.119 23 R CA 0.948 57.033 56.100 -0.024 0.000 0.970 23 R CB -0.396 29.890 30.300 -0.024 0.000 0.864 23 R HN 0.104 nan 8.270 nan 0.000 0.440 24 L N 0.838 122.045 121.223 -0.027 0.000 2.083 24 L HA -0.079 4.261 4.340 0.000 0.000 0.209 24 L C 2.213 179.071 176.870 -0.021 0.000 1.083 24 L CA 1.829 56.654 54.840 -0.025 0.000 0.752 24 L CB -0.535 41.506 42.059 -0.031 0.000 0.899 24 L HN 0.125 nan 8.230 nan 0.000 0.433 25 A N -0.454 122.354 122.820 -0.021 0.000 1.933 25 A HA -0.195 4.125 4.320 0.000 0.000 0.218 25 A C 2.358 179.934 177.584 -0.014 0.000 1.175 25 A CA 1.603 53.630 52.037 -0.017 0.000 0.628 25 A CB -0.544 18.446 19.000 -0.017 0.000 0.814 25 A HN 0.518 nan 8.150 nan 0.000 0.444 26 R N -1.546 118.945 120.500 -0.014 0.000 2.235 26 R HA 0.078 4.418 4.340 0.000 0.000 0.213 26 R C 1.214 177.508 176.300 -0.010 0.000 1.059 26 R CA 0.686 56.779 56.100 -0.011 0.000 0.997 26 R CB -0.178 30.115 30.300 -0.011 0.000 0.884 26 R HN 0.773 nan 8.270 nan 0.000 0.462 27 G N 0.777 109.570 108.800 -0.011 0.000 2.135 27 G HA2 -0.197 3.763 3.960 0.000 0.000 0.183 27 G HA3 -0.197 3.763 3.960 0.000 0.000 0.183 27 G C -0.048 174.846 174.900 -0.009 0.000 1.004 27 G CA -0.504 44.590 45.100 -0.010 0.000 0.677 27 G HN 0.086 nan 8.290 nan 0.000 0.512 28 L N -0.061 121.156 121.223 -0.011 0.000 2.399 28 L HA 0.466 4.806 4.340 0.000 0.000 0.266 28 L C 0.940 177.804 176.870 -0.009 0.000 1.114 28 L CA -0.623 54.212 54.840 -0.009 0.000 0.804 28 L CB 0.899 42.953 42.059 -0.009 0.000 1.146 28 L HN -0.015 nan 8.230 nan 0.000 0.451 29 K N 2.851 123.248 120.400 -0.006 0.000 2.285 29 K HA 0.367 4.687 4.320 0.000 0.000 0.286 29 K C -0.644 175.954 176.600 -0.003 0.000 1.072 29 K CA -0.339 55.945 56.287 -0.005 0.000 0.913 29 K CB 0.667 33.167 32.500 -0.001 0.000 1.067 29 K HN 0.400 nan 8.250 nan 0.000 0.479 30 L N 3.446 124.665 121.223 -0.008 0.000 2.483 30 L HA -0.017 4.323 4.340 0.000 0.000 0.276 30 L C 0.909 177.783 176.870 0.006 0.000 1.213 30 L CA -0.312 54.523 54.840 -0.009 0.000 0.843 30 L CB -0.078 41.967 42.059 -0.024 0.000 1.107 30 L HN 0.737 nan 8.230 nan 0.000 0.487 31 N N 0.673 119.382 118.700 0.014 0.000 2.566 31 N HA -0.003 4.737 4.740 0.000 0.000 0.299 31 N C 0.653 176.205 175.510 0.069 0.000 1.277 31 N CA -0.388 52.692 53.050 0.050 0.000 0.965 31 N CB 0.010 38.530 38.487 0.055 0.000 1.142 31 N HN 0.555 nan 8.380 nan 0.000 0.596 32 Y N 0.470 120.765 120.300 -0.008 0.000 2.049 32 Y HA -0.006 4.544 4.550 0.000 0.000 0.277 32 Y C -0.880 175.016 175.900 -0.007 0.000 1.143 32 Y CA 2.360 60.456 58.100 -0.007 0.000 1.115 32 Y CB -1.372 37.086 38.460 -0.005 0.000 0.975 32 Y HN 0.487 nan 8.280 nan 0.000 0.487 33 P HA -0.164 nan 4.420 nan 0.000 0.218 33 P C 0.876 178.072 177.300 -0.175 0.000 1.149 33 P CA 2.096 65.064 63.100 -0.220 0.000 0.817 33 P CB -0.047 31.640 31.700 -0.021 0.000 0.785 34 E N 0.090 120.230 120.200 -0.100 0.000 2.051 34 E HA -0.097 4.253 4.350 0.000 0.000 0.192 34 E C 2.343 178.882 176.600 -0.101 0.000 0.991 34 E CA 1.328 57.679 56.400 -0.081 0.000 0.799 34 E CB -0.379 29.292 29.700 -0.047 0.000 0.748 34 E HN 0.214 nan 8.360 nan 0.000 0.449 35 S N 0.410 116.041 115.700 -0.116 0.000 2.356 35 S HA -0.137 4.333 4.470 0.000 0.000 0.223 35 S C 2.222 176.739 174.600 -0.138 0.000 1.032 35 S CA 1.001 59.135 58.200 -0.110 0.000 1.005 35 S CB -0.186 62.962 63.200 -0.087 0.000 0.867 35 S HN 0.055 nan 8.310 nan 0.000 0.449 36 V N 2.038 121.814 119.914 -0.231 0.000 2.343 36 V HA -0.201 3.919 4.120 0.000 0.000 0.247 36 V C 2.639 178.659 176.094 -0.124 0.000 1.051 36 V CA 1.718 63.890 62.300 -0.214 0.000 1.036 36 V CB -1.231 30.376 31.823 -0.360 0.000 0.654 36 V HN 0.542 nan 8.190 nan 0.000 0.451 37 A N -0.380 122.367 122.820 -0.121 0.000 1.902 37 A HA -0.177 4.143 4.320 0.000 0.000 0.217 37 A C 2.165 179.723 177.584 -0.043 0.000 1.181 37 A CA 1.977 53.971 52.037 -0.071 0.000 0.623 37 A CB -0.543 18.412 19.000 -0.075 0.000 0.818 37 A HN 0.438 nan 8.150 nan 0.000 0.443 38 L N -0.037 121.155 121.223 -0.052 0.000 2.017 38 L HA -0.097 4.243 4.340 0.000 0.000 0.208 38 L C 2.273 179.155 176.870 0.020 0.000 1.073 38 L CA 1.756 56.579 54.840 -0.028 0.000 0.745 38 L CB -0.320 41.710 42.059 -0.048 0.000 0.894 38 L HN 0.449 nan 8.230 nan 0.000 0.432 39 I N -1.690 118.881 120.570 0.001 0.000 2.286 39 I HA -0.238 3.932 4.170 0.000 0.000 0.245 39 I C 2.367 178.559 176.117 0.125 0.000 1.104 39 I CA 1.046 62.373 61.300 0.046 0.000 1.397 39 I CB -0.437 37.557 38.000 -0.011 0.000 1.072 39 I HN 0.161 nan 8.210 nan 0.000 0.417 40 S N 1.002 116.737 115.700 0.058 0.000 2.359 40 S HA -0.190 4.280 4.470 0.000 0.000 0.224 40 S C 2.300 176.946 174.600 0.078 0.000 1.035 40 S CA 1.482 59.717 58.200 0.058 0.000 1.018 40 S CB -0.396 62.815 63.200 0.019 0.000 0.876 40 S HN 0.545 nan 8.310 nan 0.000 0.448 41 A N 0.968 123.836 122.820 0.081 0.000 1.933 41 A HA -0.092 4.228 4.320 0.000 0.000 0.218 41 A C 1.894 179.542 177.584 0.106 0.000 1.175 41 A CA 1.518 53.612 52.037 0.095 0.000 0.628 41 A CB -0.883 18.163 19.000 0.077 0.000 0.814 41 A HN 0.517 nan 8.150 nan 0.000 0.444 42 F N 0.855 120.807 119.950 0.003 0.000 2.095 42 F HA -0.200 4.327 4.527 0.000 0.000 0.298 42 F C 1.905 177.705 175.800 -0.000 0.000 1.104 42 F CA 1.944 59.946 58.000 0.004 0.000 1.232 42 F CB -0.291 38.709 39.000 0.001 0.000 0.987 42 F HN 0.193 nan 8.300 nan 0.000 0.475 43 I N -0.009 120.535 120.570 -0.044 0.000 2.286 43 I HA -0.351 3.819 4.170 0.000 0.000 0.248 43 I C 2.484 178.480 176.117 -0.200 0.000 1.115 43 I CA 1.477 62.694 61.300 -0.138 0.000 1.392 43 I CB -0.499 37.535 38.000 0.057 0.000 1.065 43 I HN 0.238 nan 8.210 nan 0.000 0.418 44 M N -0.125 119.400 119.600 -0.125 0.000 2.159 44 M HA -0.185 4.295 4.480 0.000 0.000 0.263 44 M C 2.123 178.295 176.300 -0.215 0.000 1.063 44 M CA 1.541 56.751 55.300 -0.150 0.000 1.110 44 M CB -0.420 32.145 32.600 -0.057 0.000 1.374 44 M HN 0.157 nan 8.290 nan 0.000 0.411 45 E N 0.097 120.178 120.200 -0.197 0.000 2.152 45 E HA -0.045 4.305 4.350 0.000 0.000 0.192 45 E C 2.116 178.545 176.600 -0.285 0.000 0.983 45 E CA 1.176 57.458 56.400 -0.197 0.000 0.818 45 E CB -0.540 29.082 29.700 -0.129 0.000 0.758 45 E HN 0.574 nan 8.360 nan 0.000 0.467 46 G N 1.448 110.005 108.800 -0.405 0.000 2.421 46 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 46 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 46 G C 1.754 176.446 174.900 -0.346 0.000 1.171 46 G CA 1.331 46.198 45.100 -0.389 0.000 0.775 46 G HN 0.397 nan 8.290 nan 0.000 0.543 47 A N 0.694 123.197 122.820 -0.529 0.000 1.902 47 A HA -0.030 4.290 4.320 0.000 0.000 0.217 47 A C 2.341 179.609 177.584 -0.527 0.000 1.181 47 A CA 2.160 53.632 52.037 -0.942 0.000 0.623 47 A CB -0.399 17.676 19.000 -1.542 0.000 0.818 47 A HN 0.315 nan 8.150 nan 0.000 0.443 48 R N 0.494 120.781 120.500 -0.355 0.000 2.120 48 R HA -0.111 4.229 4.340 0.000 0.000 0.234 48 R C 1.024 177.228 176.300 -0.160 0.000 1.123 48 R CA 1.907 57.875 56.100 -0.220 0.000 0.975 48 R CB -0.624 29.573 30.300 -0.172 0.000 0.866 48 R HN 0.468 nan 8.270 nan 0.000 0.446 49 D N -1.192 119.111 120.400 -0.161 0.000 2.269 49 D HA 0.073 4.713 4.640 0.000 0.000 0.208 49 D C 0.881 177.136 176.300 -0.075 0.000 0.963 49 D CA 1.474 55.412 54.000 -0.104 0.000 0.864 49 D CB 0.141 40.880 40.800 -0.100 0.000 0.936 49 D HN 0.484 nan 8.370 nan 0.000 0.505 50 G N 0.673 109.418 108.800 -0.092 0.000 2.138 50 G HA2 -0.242 3.718 3.960 0.000 0.000 0.193 50 G HA3 -0.242 3.718 3.960 0.000 0.000 0.193 50 G C 0.224 175.151 174.900 0.046 0.000 0.998 50 G CA -0.328 44.764 45.100 -0.014 0.000 0.668 50 G HN 0.247 nan 8.290 nan 0.000 0.516 51 K N 1.141 121.556 120.400 0.025 0.000 2.258 51 K HA 0.467 4.787 4.320 0.000 0.000 0.264 51 K C 1.263 178.003 176.600 0.233 0.000 1.007 51 K CA 0.413 56.750 56.287 0.084 0.000 0.941 51 K CB 0.698 33.218 32.500 0.034 0.000 0.966 51 K HN 0.494 nan 8.250 nan 0.000 0.480 52 S N 0.090 115.892 115.700 0.170 0.000 2.614 52 S HA 0.052 4.522 4.470 0.000 0.000 0.265 52 S C 1.415 176.097 174.600 0.138 0.000 1.303 52 S CA -0.963 57.319 58.200 0.136 0.000 1.000 52 S CB 1.200 64.430 63.200 0.051 0.000 0.935 52 S HN 0.337 nan 8.310 nan 0.000 0.551 53 V N 1.822 121.692 119.914 -0.073 0.000 2.287 53 V HA -0.199 3.921 4.120 0.000 0.000 0.248 53 V C 2.948 179.049 176.094 0.012 0.000 1.053 53 V CA 2.429 64.666 62.300 -0.105 0.000 1.027 53 V CB -1.733 29.917 31.823 -0.289 0.000 0.646 53 V HN 1.033 nan 8.190 nan 0.000 0.447 54 A N -0.493 122.329 122.820 0.003 0.000 1.908 54 A HA -0.234 4.086 4.320 0.000 0.000 0.218 54 A C 2.483 180.106 177.584 0.065 0.000 1.181 54 A CA 2.401 54.457 52.037 0.031 0.000 0.627 54 A CB -0.747 18.265 19.000 0.020 0.000 0.818 54 A HN 0.527 nan 8.150 nan 0.000 0.445 55 S N -0.091 115.655 115.700 0.077 0.000 2.356 55 S HA -0.107 4.363 4.470 0.000 0.000 0.223 55 S C 1.830 176.507 174.600 0.129 0.000 1.032 55 S CA 1.542 59.800 58.200 0.097 0.000 1.005 55 S CB -0.487 62.767 63.200 0.091 0.000 0.867 55 S HN 0.508 nan 8.310 nan 0.000 0.449 56 L N 0.937 122.242 121.223 0.138 0.000 2.083 56 L HA -0.073 4.267 4.340 0.000 0.000 0.209 56 L C 2.453 179.420 176.870 0.160 0.000 1.083 56 L CA 1.011 55.950 54.840 0.164 0.000 0.752 56 L CB -0.566 41.590 42.059 0.162 0.000 0.899 56 L HN 0.342 nan 8.230 nan 0.000 0.433 57 M N -0.688 118.982 119.600 0.117 0.000 2.267 57 M HA -0.222 4.258 4.480 0.000 0.000 0.263 57 M C 2.076 178.434 176.300 0.097 0.000 1.063 57 M CA 1.487 56.842 55.300 0.092 0.000 1.090 57 M CB -0.246 32.400 32.600 0.076 0.000 1.392 57 M HN 0.200 nan 8.290 nan 0.000 0.422 58 E N 0.839 121.111 120.200 0.121 0.000 2.065 58 E HA -0.076 4.274 4.350 0.000 0.000 0.191 58 E C 1.588 178.303 176.600 0.190 0.000 0.960 58 E CA 1.176 57.658 56.400 0.138 0.000 0.824 58 E CB -0.087 29.701 29.700 0.148 0.000 0.793 58 E HN 0.397 nan 8.360 nan 0.000 0.459 59 E N -0.091 120.258 120.200 0.248 0.000 2.171 59 E HA -0.160 4.190 4.350 0.000 0.000 0.197 59 E C 1.872 178.615 176.600 0.240 0.000 0.997 59 E CA 0.907 57.502 56.400 0.326 0.000 0.810 59 E CB -0.324 29.619 29.700 0.405 0.000 0.738 59 E HN 0.459 nan 8.360 nan 0.000 0.467 60 G N 0.992 109.931 108.800 0.231 0.000 2.470 60 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 60 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 60 G C 1.375 176.228 174.900 -0.078 0.000 1.121 60 G CA 0.160 45.334 45.100 0.124 0.000 0.766 60 G HN 0.158 nan 8.290 nan 0.000 0.553 61 R N -0.233 120.163 120.500 -0.173 0.000 2.310 61 R HA 0.138 4.478 4.340 0.000 0.000 0.202 61 R C 0.359 176.316 176.300 -0.571 0.000 0.933 61 R CA 0.204 56.089 56.100 -0.359 0.000 1.054 61 R CB 0.134 30.186 30.300 -0.414 0.000 0.985 61 R HN 0.381 nan 8.270 nan 0.000 0.489 62 H N -0.622 118.393 119.070 -0.092 0.000 2.510 62 H HA 0.175 4.731 4.556 0.000 0.000 0.266 62 H C 1.100 176.306 175.328 -0.203 0.000 1.146 62 H CA -0.123 55.859 56.048 -0.111 0.000 0.993 62 H CB 0.826 30.547 29.762 -0.070 0.000 1.727 62 H HN -0.067 nan 8.280 nan 0.000 0.590 63 V N 0.121 119.903 119.914 -0.220 0.000 2.426 63 V HA 0.057 4.177 4.120 0.000 0.000 0.242 63 V C 0.974 176.967 176.094 -0.169 0.000 1.036 63 V CA 1.022 63.131 62.300 -0.318 0.000 1.044 63 V CB 0.430 31.986 31.823 -0.444 0.000 0.688 63 V HN 0.134 nan 8.190 nan 0.000 0.462 64 L N 0.264 121.413 121.223 -0.124 0.000 2.381 64 L HA 0.554 4.894 4.340 0.000 0.000 0.268 64 L C -0.053 176.784 176.870 -0.054 0.000 0.997 64 L CA -0.299 54.495 54.840 -0.077 0.000 0.818 64 L CB 2.331 44.348 42.059 -0.071 0.000 1.310 64 L HN 0.262 nan 8.230 nan 0.000 0.416 65 T N -2.326 112.208 114.554 -0.033 0.000 2.937 65 T HA 0.342 4.692 4.350 0.000 0.000 0.283 65 T C 0.863 175.554 174.700 -0.014 0.000 1.012 65 T CA -0.720 61.369 62.100 -0.018 0.000 0.997 65 T CB 1.758 70.623 68.868 -0.005 0.000 1.136 65 T HN 0.633 nan 8.240 nan 0.000 0.551 66 R N 0.538 121.034 120.500 -0.007 0.000 2.127 66 R HA -0.111 4.229 4.340 0.000 0.000 0.238 66 R C 2.092 178.391 176.300 -0.002 0.000 1.134 66 R CA 1.821 57.919 56.100 -0.003 0.000 0.975 66 R CB -0.161 30.140 30.300 0.001 0.000 0.865 66 R HN 0.868 nan 8.270 nan 0.000 0.447 67 E N -0.211 119.987 120.200 -0.003 0.000 2.481 67 E HA -0.151 4.199 4.350 0.000 0.000 0.195 67 E C 0.794 177.391 176.600 -0.005 0.000 1.047 67 E CA 0.615 57.013 56.400 -0.003 0.000 0.867 67 E CB 0.214 29.913 29.700 -0.002 0.000 0.858 67 E HN 0.516 nan 8.360 nan 0.000 0.513 68 Q N 0.895 120.690 119.800 -0.009 0.000 2.319 68 Q HA 0.146 4.486 4.340 0.000 0.000 0.202 68 Q C 0.639 176.632 176.000 -0.011 0.000 0.896 68 Q CA 0.106 55.901 55.803 -0.013 0.000 0.942 68 Q CB 1.334 30.060 28.738 -0.020 0.000 1.083 68 Q HN 0.259 nan 8.270 nan 0.000 0.510 69 V N -3.448 116.462 119.914 -0.006 0.000 3.074 69 V HA 0.515 4.635 4.120 0.000 0.000 0.314 69 V C -0.110 175.988 176.094 0.008 0.000 1.117 69 V CA -1.360 60.941 62.300 0.001 0.000 1.014 69 V CB 1.738 33.563 31.823 0.003 0.000 1.057 69 V HN 0.014 nan 8.190 nan 0.000 0.438 70 M N 1.597 121.206 119.600 0.015 0.000 2.207 70 M HA 0.267 4.747 4.480 0.000 0.000 0.311 70 M C 0.504 176.815 176.300 0.018 0.000 1.127 70 M CA 0.293 55.603 55.300 0.016 0.000 1.181 70 M CB 0.205 32.819 32.600 0.022 0.000 1.409 70 M HN 0.947 nan 8.290 nan 0.000 0.461 71 E N 0.265 120.472 120.200 0.013 0.000 2.413 71 E HA 0.150 4.500 4.350 0.000 0.000 0.263 71 E C 0.931 177.539 176.600 0.013 0.000 1.015 71 E CA 0.887 57.293 56.400 0.011 0.000 0.916 71 E CB 0.329 30.032 29.700 0.006 0.000 0.947 71 E HN 0.791 nan 8.360 nan 0.000 0.440 72 G N 2.635 111.443 108.800 0.013 0.000 2.284 72 G HA2 -0.341 3.619 3.960 0.000 0.000 0.247 72 G HA3 -0.341 3.619 3.960 0.000 0.000 0.247 72 G C 0.950 175.865 174.900 0.025 0.000 1.012 72 G CA 0.284 45.391 45.100 0.011 0.000 0.618 72 G HN 0.491 nan 8.290 nan 0.000 0.521 73 V N 2.181 122.121 119.914 0.043 0.000 2.287 73 V HA -0.129 3.991 4.120 0.000 0.000 0.248 73 V C 0.790 176.932 176.094 0.081 0.000 1.053 73 V CA 2.927 65.276 62.300 0.082 0.000 1.027 73 V CB -1.118 30.754 31.823 0.081 0.000 0.646 73 V HN 0.415 nan 8.190 nan 0.000 0.447 74 P HA -0.149 nan 4.420 nan 0.000 0.216 74 P C 1.370 178.695 177.300 0.042 0.000 1.150 74 P CA 1.317 64.439 63.100 0.037 0.000 0.843 74 P CB 0.007 31.718 31.700 0.019 0.000 0.787 75 E N -1.669 118.552 120.200 0.035 0.000 2.285 75 E HA 0.014 4.364 4.350 0.000 0.000 0.194 75 E C 1.757 178.377 176.600 0.032 0.000 0.997 75 E CA 0.811 57.228 56.400 0.028 0.000 0.845 75 E CB -0.684 29.024 29.700 0.013 0.000 0.782 75 E HN 0.286 nan 8.360 nan 0.000 0.491 76 M N -0.248 119.381 119.600 0.048 0.000 2.558 76 M HA 0.105 4.585 4.480 0.000 0.000 0.255 76 M C 0.061 176.448 176.300 0.145 0.000 1.113 76 M CA 0.714 56.035 55.300 0.036 0.000 1.097 76 M CB 0.436 33.026 32.600 -0.018 0.000 1.426 76 M HN -0.053 nan 8.290 nan 0.000 0.488 77 I N 1.564 122.222 120.570 0.148 0.000 2.697 77 I HA 0.159 4.329 4.170 0.000 0.000 0.279 77 I C -1.622 174.541 176.117 0.077 0.000 1.171 77 I CA -1.357 60.029 61.300 0.142 0.000 1.135 77 I CB 0.793 38.859 38.000 0.110 0.000 1.445 77 I HN -0.084 nan 8.210 nan 0.000 0.541 78 P HA -0.069 nan 4.420 nan 0.000 0.226 78 P C -0.393 176.947 177.300 0.067 0.000 1.153 78 P CA 1.202 64.342 63.100 0.066 0.000 0.777 78 P CB -0.014 31.725 31.700 0.065 0.000 0.794 79 D N -2.227 118.195 120.400 0.037 0.000 2.694 79 D HA 0.478 5.118 4.640 0.000 0.000 0.260 79 D C -1.344 174.935 176.300 -0.034 0.000 1.250 79 D CA -0.805 53.178 54.000 -0.028 0.000 0.763 79 D CB 0.400 41.147 40.800 -0.090 0.000 1.311 79 D HN -0.187 nan 8.370 nan 0.000 0.420 80 I N 0.296 120.824 120.570 -0.070 0.000 2.569 80 I HA 0.316 4.486 4.170 0.000 0.000 0.290 80 I C -1.098 174.988 176.117 -0.051 0.000 1.088 80 I CA -0.554 60.720 61.300 -0.043 0.000 1.047 80 I CB 2.010 39.992 38.000 -0.030 0.000 1.237 80 I HN 0.355 nan 8.210 nan 0.000 0.421 81 Q N 4.770 124.553 119.800 -0.029 0.000 2.375 81 Q HA 0.799 5.139 4.340 0.000 0.000 0.271 81 Q C -1.461 174.544 176.000 0.009 0.000 1.074 81 Q CA -0.737 55.056 55.803 -0.017 0.000 0.808 81 Q CB 3.743 32.469 28.738 -0.021 0.000 1.327 81 Q HN 0.428 nan 8.270 nan 0.000 0.441 82 V N 1.265 121.196 119.914 0.028 0.000 3.147 82 V HA 0.404 4.524 4.120 0.000 0.000 0.299 82 V C -1.773 174.363 176.094 0.069 0.000 1.302 82 V CA -0.425 61.900 62.300 0.041 0.000 1.015 82 V CB 2.530 34.376 31.823 0.038 0.000 1.086 82 V HN 0.814 nan 8.190 nan 0.000 0.437 83 E N 3.068 123.308 120.200 0.068 0.000 2.244 83 E HA 0.860 5.210 4.350 0.000 0.000 0.266 83 E C -0.698 175.956 176.600 0.090 0.000 0.914 83 E CA -0.635 55.829 56.400 0.106 0.000 0.794 83 E CB 2.400 32.147 29.700 0.078 0.000 1.210 83 E HN 1.062 nan 8.360 nan 0.000 0.414 84 A N 1.032 123.936 122.820 0.141 0.000 2.609 84 A HA 0.507 4.827 4.320 0.000 0.000 0.291 84 A C -0.852 176.767 177.584 0.058 0.000 1.096 84 A CA -0.756 51.284 52.037 0.005 0.000 0.684 84 A CB 1.690 20.582 19.000 -0.179 0.000 1.282 84 A HN 0.424 nan 8.150 nan 0.000 0.412 85 T N 2.153 116.686 114.554 -0.036 0.000 2.776 85 T HA 0.454 4.804 4.350 0.000 0.000 0.292 85 T C -0.439 174.232 174.700 -0.048 0.000 0.921 85 T CA 0.716 62.827 62.100 0.018 0.000 1.038 85 T CB -1.076 67.784 68.868 -0.013 0.000 0.910 85 T HN 0.301 nan 8.240 nan 0.000 0.536 86 F N 3.603 123.538 119.950 -0.024 0.000 2.362 86 F HA 0.326 4.853 4.527 0.000 0.000 0.311 86 F C -1.085 174.702 175.800 -0.021 0.000 1.161 86 F CA -2.229 55.757 58.000 -0.025 0.000 1.085 86 F CB 0.145 39.133 39.000 -0.020 0.000 1.311 86 F HN 0.331 nan 8.300 nan 0.000 0.524 87 P HA -0.138 nan 4.420 nan 0.000 0.219 87 P C 0.023 177.371 177.300 0.081 0.000 1.146 87 P CA 1.427 64.578 63.100 0.084 0.000 0.808 87 P CB 0.003 31.745 31.700 0.070 0.000 0.779 88 D N -1.488 118.977 120.400 0.109 0.000 2.738 88 D HA 0.310 4.950 4.640 0.000 0.000 0.246 88 D C 0.850 177.187 176.300 0.061 0.000 1.270 88 D CA -0.320 53.717 54.000 0.061 0.000 0.833 88 D CB -0.478 40.339 40.800 0.029 0.000 1.040 88 D HN 0.109 nan 8.370 nan 0.000 0.487 89 G N 0.084 108.938 108.800 0.089 0.000 2.685 89 G HA2 -0.168 3.792 3.960 0.000 0.000 0.387 89 G HA3 -0.168 3.792 3.960 0.000 0.000 0.387 89 G C -0.419 174.563 174.900 0.136 0.000 1.324 89 G CA -0.523 44.626 45.100 0.081 0.000 0.878 89 G HN 0.252 nan 8.290 nan 0.000 0.527 90 S N 1.360 117.122 115.700 0.103 0.000 2.549 90 S HA 0.527 4.997 4.470 0.000 0.000 0.283 90 S C 0.264 174.919 174.600 0.093 0.000 1.320 90 S CA -0.001 58.279 58.200 0.133 0.000 1.058 90 S CB 0.950 64.195 63.200 0.076 0.000 0.882 90 S HN 0.651 nan 8.310 nan 0.000 0.498 91 K N 1.483 121.965 120.400 0.137 0.000 2.508 91 K HA 0.446 4.766 4.320 0.000 0.000 0.260 91 K C -1.185 175.433 176.600 0.031 0.000 0.949 91 K CA -0.866 55.378 56.287 -0.071 0.000 0.834 91 K CB 2.005 34.174 32.500 -0.550 0.000 1.365 91 K HN 0.447 nan 8.250 nan 0.000 0.437 92 L N 1.421 122.628 121.223 -0.028 0.000 2.289 92 L HA 0.430 4.770 4.340 0.000 0.000 0.285 92 L C -1.101 175.773 176.870 0.006 0.000 1.049 92 L CA -0.438 54.412 54.840 0.017 0.000 0.804 92 L CB 1.464 43.524 42.059 0.002 0.000 1.195 92 L HN 0.313 nan 8.230 nan 0.000 0.428 93 V N 4.197 124.145 119.914 0.057 0.000 2.384 93 V HA 0.499 4.619 4.120 0.000 0.000 0.287 93 V C -0.058 176.042 176.094 0.009 0.000 1.020 93 V CA -0.419 61.914 62.300 0.055 0.000 0.850 93 V CB 1.491 33.397 31.823 0.139 0.000 0.987 93 V HN 0.864 nan 8.190 nan 0.000 0.436 94 T N 4.619 119.153 114.554 -0.033 0.000 2.772 94 T HA 0.491 4.841 4.350 0.000 0.000 0.288 94 T C -0.300 174.291 174.700 -0.182 0.000 0.994 94 T CA -0.349 61.671 62.100 -0.134 0.000 0.951 94 T CB 1.378 70.138 68.868 -0.180 0.000 0.933 94 T HN 0.333 nan 8.240 nan 0.000 0.447 95 V N 5.434 125.244 119.914 -0.174 0.000 2.328 95 V HA 0.293 4.413 4.120 0.000 0.000 0.278 95 V C 0.146 176.127 176.094 -0.187 0.000 1.021 95 V CA -0.943 61.290 62.300 -0.112 0.000 0.838 95 V CB 0.399 32.205 31.823 -0.029 0.000 0.999 95 V HN 0.826 nan 8.190 nan 0.000 0.447 96 H N 5.065 124.137 119.070 0.004 0.000 2.548 96 H HA 0.265 4.821 4.556 0.000 0.000 0.331 96 H C 0.463 175.783 175.328 -0.013 0.000 1.093 96 H CA -0.275 55.773 56.048 0.001 0.000 1.367 96 H CB 0.829 30.593 29.762 0.002 0.000 1.455 96 H HN 0.679 nan 8.280 nan 0.000 0.519 97 N N 2.653 121.413 118.700 0.101 0.000 2.669 97 N HA -0.145 4.595 4.740 0.000 0.000 0.266 97 N C -1.701 173.808 175.510 -0.002 0.000 1.024 97 N CA 0.223 53.299 53.050 0.045 0.000 0.766 97 N CB -0.563 37.950 38.487 0.044 0.000 0.898 97 N HN 0.582 nan 8.380 nan 0.000 0.548 98 P HA -0.116 nan 4.420 nan 0.000 0.218 98 P C 0.680 177.933 177.300 -0.078 0.000 1.148 98 P CA 1.139 64.203 63.100 -0.060 0.000 0.822 98 P CB 0.412 32.083 31.700 -0.049 0.000 0.784 99 I N 0.731 121.275 120.570 -0.044 0.000 2.339 99 I HA 0.308 4.478 4.170 0.000 0.000 0.290 99 I C 0.587 176.688 176.117 -0.026 0.000 0.994 99 I CA -0.853 60.423 61.300 -0.040 0.000 1.191 99 I CB 1.111 39.098 38.000 -0.021 0.000 1.343 99 I HN -0.201 nan 8.210 nan 0.000 0.458 100 I N 0.000 120.552 120.570 -0.030 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 100 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494