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 2eqb_1_C DATA FIRST_RESID 50 DATA SEQUENCE SNYNQLKEDY NTLKRELSDR DDEVKRLRED IAKENELRTK AEEEADKLNK DATA SEQUENCE EVEDLTASLF DEANNMVADA RKEKYAIEIL NKRLTEQLRE KDT 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 50 S HA 0.000 nan 4.470 nan 0.000 0.327 50 S C 0.000 174.649 174.600 0.082 0.000 1.055 50 S CA 0.000 58.245 58.200 0.074 0.000 1.107 50 S CB 0.000 63.229 63.200 0.049 0.000 0.593 51 N N 0.516 119.262 118.700 0.078 0.000 2.061 51 N HA -0.040 4.700 4.740 -0.000 0.000 0.193 51 N C 1.472 177.038 175.510 0.094 0.000 1.030 51 N CA 2.160 55.251 53.050 0.068 0.000 0.856 51 N CB -0.672 37.853 38.487 0.063 0.000 1.023 51 N HN 0.566 nan 8.380 nan 0.000 0.424 52 Y N 1.518 121.819 120.300 0.002 0.000 2.070 52 Y HA -0.214 4.336 4.550 -0.000 0.000 0.280 52 Y C 1.933 177.834 175.900 0.001 0.000 1.148 52 Y CA 1.700 59.800 58.100 -0.001 0.000 1.125 52 Y CB -0.435 38.022 38.460 -0.006 0.000 0.975 52 Y HN 0.092 nan 8.280 nan 0.000 0.492 53 N N 0.288 119.110 118.700 0.202 0.000 2.149 53 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 53 N C 1.800 177.305 175.510 -0.009 0.000 1.019 53 N CA 1.533 54.635 53.050 0.087 0.000 0.857 53 N CB -0.587 37.972 38.487 0.119 0.000 0.997 53 N HN 0.459 nan 8.380 nan 0.000 0.426 54 Q N 1.012 120.816 119.800 0.006 0.000 2.050 54 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 54 Q C 2.020 178.002 176.000 -0.029 0.000 0.980 54 Q CA 1.028 56.829 55.803 -0.004 0.000 0.840 54 Q CB -0.646 28.098 28.738 0.009 0.000 0.898 54 Q HN 0.350 nan 8.270 nan 0.000 0.424 55 L N 0.819 122.003 121.223 -0.065 0.000 1.955 55 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 55 L C 2.167 178.978 176.870 -0.097 0.000 1.072 55 L CA 2.260 57.051 54.840 -0.082 0.000 0.755 55 L CB -0.715 41.258 42.059 -0.144 0.000 0.888 55 L HN 0.212 nan 8.230 nan 0.000 0.432 56 K N -0.737 119.523 120.400 -0.233 0.000 2.242 56 K HA -0.290 4.030 4.320 -0.000 0.000 0.206 56 K C 1.927 178.502 176.600 -0.042 0.000 1.045 56 K CA 2.111 58.267 56.287 -0.217 0.000 0.930 56 K CB -0.098 32.229 32.500 -0.289 0.000 0.726 56 K HN 0.787 nan 8.250 nan 0.000 0.462 57 E N -0.842 119.349 120.200 -0.015 0.000 2.307 57 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 57 E C 1.085 177.710 176.600 0.042 0.000 0.975 57 E CA 0.629 57.045 56.400 0.026 0.000 0.878 57 E CB 0.135 29.842 29.700 0.012 0.000 0.845 57 E HN 0.130 nan 8.360 nan 0.000 0.488 58 D N 0.424 120.845 120.400 0.034 0.000 2.178 58 D HA -0.151 4.489 4.640 -0.000 0.000 0.202 58 D C 1.481 177.805 176.300 0.040 0.000 0.974 58 D CA 0.877 54.891 54.000 0.023 0.000 0.841 58 D CB -0.306 40.502 40.800 0.014 0.000 0.953 58 D HN 0.313 nan 8.370 nan 0.000 0.478 59 Y N 1.597 121.865 120.300 -0.052 0.000 2.181 59 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 59 Y C 1.900 177.778 175.900 -0.037 0.000 1.146 59 Y CA 1.448 59.519 58.100 -0.048 0.000 1.164 59 Y CB -0.027 38.395 38.460 -0.064 0.000 0.982 59 Y HN -0.089 nan 8.280 nan 0.000 0.515 60 N N -0.692 118.123 118.700 0.192 0.000 2.142 60 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 60 N C 1.751 177.257 175.510 -0.006 0.000 1.023 60 N CA 1.816 54.928 53.050 0.102 0.000 0.852 60 N CB -0.547 38.000 38.487 0.101 0.000 0.998 60 N HN 0.362 nan 8.380 nan 0.000 0.424 61 T N 2.223 116.772 114.554 -0.009 0.000 2.684 61 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 61 T C 2.032 176.694 174.700 -0.062 0.000 1.036 61 T CA 0.850 62.933 62.100 -0.027 0.000 1.148 61 T CB -0.142 68.716 68.868 -0.017 0.000 0.863 61 T HN 0.170 nan 8.240 nan 0.000 0.436 62 L N 0.468 121.630 121.223 -0.101 0.000 2.341 62 L HA 0.116 4.456 4.340 -0.000 0.000 0.214 62 L C 2.470 179.232 176.870 -0.181 0.000 1.115 62 L CA 0.607 55.370 54.840 -0.129 0.000 0.820 62 L CB -0.448 41.526 42.059 -0.141 0.000 0.944 62 L HN 0.132 nan 8.230 nan 0.000 0.452 63 K N 1.209 121.459 120.400 -0.249 0.000 2.211 63 K HA -0.196 4.124 4.320 -0.000 0.000 0.204 63 K C 2.122 178.649 176.600 -0.122 0.000 1.047 63 K CA 1.396 57.530 56.287 -0.255 0.000 0.935 63 K CB -0.123 32.235 32.500 -0.236 0.000 0.728 63 K HN 0.147 nan 8.250 nan 0.000 0.452 64 R N 0.071 120.520 120.500 -0.086 0.000 2.052 64 R HA 0.004 4.344 4.340 -0.000 0.000 0.224 64 R C 1.761 178.030 176.300 -0.051 0.000 1.149 64 R CA 1.031 57.100 56.100 -0.051 0.000 0.962 64 R CB -0.174 30.106 30.300 -0.033 0.000 0.856 64 R HN 0.105 nan 8.270 nan 0.000 0.433 65 E N 0.849 121.017 120.200 -0.054 0.000 2.253 65 E HA -0.257 4.093 4.350 -0.000 0.000 0.202 65 E C 1.825 178.396 176.600 -0.048 0.000 1.014 65 E CA 1.187 57.559 56.400 -0.046 0.000 0.823 65 E CB -0.115 29.556 29.700 -0.048 0.000 0.736 65 E HN 0.270 nan 8.360 nan 0.000 0.478 66 L N 0.079 121.264 121.223 -0.063 0.000 2.084 66 L HA -0.035 4.305 4.340 -0.000 0.000 0.202 66 L C 2.417 179.261 176.870 -0.043 0.000 1.074 66 L CA 1.682 56.488 54.840 -0.058 0.000 0.757 66 L CB -0.659 41.353 42.059 -0.078 0.000 0.918 66 L HN -0.073 nan 8.230 nan 0.000 0.444 67 S N -0.698 114.977 115.700 -0.043 0.000 2.420 67 S HA -0.208 4.262 4.470 -0.000 0.000 0.237 67 S C 1.481 176.067 174.600 -0.023 0.000 1.023 67 S CA 1.801 59.984 58.200 -0.029 0.000 0.991 67 S CB -0.491 62.694 63.200 -0.025 0.000 0.792 67 S HN 0.598 nan 8.310 nan 0.000 0.488 68 D N -0.046 120.339 120.400 -0.025 0.000 2.305 68 D HA 0.130 4.770 4.640 -0.000 0.000 0.206 68 D C 2.124 178.412 176.300 -0.019 0.000 0.974 68 D CA 0.341 54.329 54.000 -0.020 0.000 0.871 68 D CB -0.132 40.657 40.800 -0.020 0.000 0.947 68 D HN 0.145 nan 8.370 nan 0.000 0.516 69 R N 0.829 121.316 120.500 -0.023 0.000 2.093 69 R HA 0.005 4.345 4.340 -0.000 0.000 0.224 69 R C 1.307 177.596 176.300 -0.018 0.000 1.101 69 R CA 0.767 56.855 56.100 -0.021 0.000 0.979 69 R CB -0.523 29.762 30.300 -0.025 0.000 0.877 69 R HN 0.069 nan 8.270 nan 0.000 0.441 70 D N 0.613 121.002 120.400 -0.019 0.000 2.123 70 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 70 D C 1.147 177.440 176.300 -0.012 0.000 0.992 70 D CA 1.281 55.272 54.000 -0.015 0.000 0.833 70 D CB -0.100 40.691 40.800 -0.016 0.000 0.954 70 D HN 0.166 nan 8.370 nan 0.000 0.455 71 D N 0.563 120.956 120.400 -0.012 0.000 2.077 71 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 71 D C 1.833 178.128 176.300 -0.009 0.000 0.989 71 D CA 0.716 54.711 54.000 -0.010 0.000 0.831 71 D CB -0.500 40.295 40.800 -0.009 0.000 0.979 71 D HN 0.319 nan 8.370 nan 0.000 0.449 72 E N 0.299 120.493 120.200 -0.010 0.000 2.339 72 E HA -0.159 4.191 4.350 -0.000 0.000 0.201 72 E C 1.817 178.412 176.600 -0.008 0.000 1.015 72 E CA 0.447 56.842 56.400 -0.009 0.000 0.841 72 E CB 0.214 29.908 29.700 -0.010 0.000 0.754 72 E HN 0.024 nan 8.360 nan 0.000 0.508 73 V N 0.538 120.447 119.914 -0.009 0.000 2.300 73 V HA -0.174 3.946 4.120 -0.000 0.000 0.241 73 V C 2.357 178.448 176.094 -0.006 0.000 1.034 73 V CA 1.629 63.925 62.300 -0.008 0.000 1.021 73 V CB -0.379 31.439 31.823 -0.009 0.000 0.662 73 V HN 0.208 nan 8.190 nan 0.000 0.458 74 K N -0.184 120.212 120.400 -0.006 0.000 2.144 74 K HA -0.280 4.040 4.320 -0.000 0.000 0.209 74 K C 2.280 178.877 176.600 -0.005 0.000 1.047 74 K CA 1.871 58.155 56.287 -0.005 0.000 0.927 74 K CB -0.101 32.396 32.500 -0.005 0.000 0.716 74 K HN 0.341 nan 8.250 nan 0.000 0.454 75 R N 0.254 120.751 120.500 -0.005 0.000 2.107 75 R HA -0.070 4.270 4.340 -0.000 0.000 0.223 75 R C 2.435 178.732 176.300 -0.004 0.000 1.138 75 R CA 1.633 57.731 56.100 -0.005 0.000 0.900 75 R CB -0.658 29.639 30.300 -0.005 0.000 0.814 75 R HN 0.177 nan 8.270 nan 0.000 0.437 76 L N 0.695 121.916 121.223 -0.005 0.000 2.171 76 L HA -0.295 4.045 4.340 -0.000 0.000 0.216 76 L C 2.550 179.418 176.870 -0.004 0.000 1.084 76 L CA 1.605 56.442 54.840 -0.004 0.000 0.771 76 L CB -0.574 41.482 42.059 -0.005 0.000 0.890 76 L HN 0.310 nan 8.230 nan 0.000 0.437 77 R N -0.307 120.191 120.500 -0.004 0.000 2.148 77 R HA -0.124 4.216 4.340 -0.000 0.000 0.227 77 R C 2.080 178.378 176.300 -0.003 0.000 1.103 77 R CA 1.019 57.117 56.100 -0.004 0.000 0.983 77 R CB -0.004 30.294 30.300 -0.004 0.000 0.874 77 R HN 0.548 nan 8.270 nan 0.000 0.451 78 E N 0.021 120.220 120.200 -0.003 0.000 2.102 78 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 78 E C 1.205 177.804 176.600 -0.002 0.000 0.971 78 E CA 0.583 56.982 56.400 -0.003 0.000 0.821 78 E CB 0.095 29.793 29.700 -0.003 0.000 0.777 78 E HN 0.198 nan 8.360 nan 0.000 0.460 79 D N 0.962 121.360 120.400 -0.003 0.000 2.221 79 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 79 D C 1.770 178.068 176.300 -0.002 0.000 0.982 79 D CA 0.846 54.844 54.000 -0.002 0.000 0.857 79 D CB 0.009 40.807 40.800 -0.003 0.000 0.934 79 D HN 0.140 nan 8.370 nan 0.000 0.475 80 I N 0.458 121.027 120.570 -0.002 0.000 2.270 80 I HA -0.131 4.039 4.170 -0.000 0.000 0.239 80 I C 2.245 178.361 176.117 -0.002 0.000 1.080 80 I CA 0.724 62.023 61.300 -0.002 0.000 1.383 80 I CB -0.072 37.926 38.000 -0.002 0.000 1.097 80 I HN -0.097 nan 8.210 nan 0.000 0.420 81 A N 0.061 122.880 122.820 -0.002 0.000 2.084 81 A HA -0.275 4.045 4.320 -0.000 0.000 0.221 81 A C 2.212 179.795 177.584 -0.001 0.000 1.161 81 A CA 1.851 53.887 52.037 -0.002 0.000 0.653 81 A CB -0.509 18.490 19.000 -0.002 0.000 0.802 81 A HN 0.362 nan 8.150 nan 0.000 0.457 82 K N -0.555 119.844 120.400 -0.002 0.000 2.020 82 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 82 K C 1.870 178.469 176.600 -0.001 0.000 1.038 82 K CA 0.995 57.281 56.287 -0.001 0.000 0.947 82 K CB -0.157 32.342 32.500 -0.002 0.000 0.744 82 K HN 0.433 nan 8.250 nan 0.000 0.442 83 E N 0.591 120.790 120.200 -0.001 0.000 2.463 83 E HA -0.179 4.171 4.350 -0.000 0.000 0.201 83 E C 1.368 177.967 176.600 -0.001 0.000 1.045 83 E CA 0.434 56.833 56.400 -0.001 0.000 0.872 83 E CB 0.007 29.706 29.700 -0.002 0.000 0.797 83 E HN 0.312 nan 8.360 nan 0.000 0.538 84 N N 0.720 119.420 118.700 -0.001 0.000 2.415 84 N HA -0.108 4.632 4.740 -0.000 0.000 0.176 84 N C 1.405 176.914 175.510 -0.001 0.000 1.042 84 N CA 0.449 53.498 53.050 -0.001 0.000 0.902 84 N CB 0.355 38.841 38.487 -0.001 0.000 0.986 84 N HN 0.042 nan 8.380 nan 0.000 0.447 85 E N 1.211 121.410 120.200 -0.001 0.000 2.106 85 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 85 E C 2.105 178.704 176.600 -0.001 0.000 0.984 85 E CA 0.340 56.739 56.400 -0.001 0.000 0.806 85 E CB -0.108 29.591 29.700 -0.001 0.000 0.750 85 E HN 0.434 nan 8.360 nan 0.000 0.458 86 L N 0.107 121.329 121.223 -0.001 0.000 1.948 86 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 86 L C 2.757 179.627 176.870 -0.001 0.000 1.074 86 L CA 1.187 56.026 54.840 -0.001 0.000 0.753 86 L CB -0.715 41.344 42.059 -0.001 0.000 0.888 86 L HN 0.070 nan 8.230 nan 0.000 0.432 87 R N -0.316 120.184 120.500 -0.001 0.000 2.204 87 R HA -0.200 4.140 4.340 -0.000 0.000 0.253 87 R C 2.147 178.447 176.300 -0.000 0.000 1.172 87 R CA 1.981 58.081 56.100 -0.000 0.000 0.994 87 R CB -0.254 30.046 30.300 -0.001 0.000 0.874 87 R HN 0.337 nan 8.270 nan 0.000 0.462 88 T N -0.168 114.386 114.554 -0.000 0.000 2.985 88 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 88 T C 1.582 176.282 174.700 -0.000 0.000 1.076 88 T CA 0.930 63.030 62.100 -0.000 0.000 1.135 88 T CB 0.109 68.976 68.868 -0.000 0.000 0.890 88 T HN 0.270 nan 8.240 nan 0.000 0.480 89 K N 0.704 121.104 120.400 -0.000 0.000 2.098 89 K HA 0.196 4.516 4.320 -0.000 0.000 0.203 89 K C 2.154 178.753 176.600 -0.000 0.000 1.051 89 K CA 0.728 57.015 56.287 -0.000 0.000 0.957 89 K CB -0.114 32.386 32.500 -0.000 0.000 0.738 89 K HN 0.204 nan 8.250 nan 0.000 0.447 90 A N 0.916 123.736 122.820 -0.000 0.000 2.264 90 A HA -0.113 4.207 4.320 -0.000 0.000 0.207 90 A C 1.225 178.809 177.584 0.000 0.000 1.196 90 A CA 1.118 53.155 52.037 0.000 0.000 0.778 90 A CB -0.262 18.738 19.000 -0.000 0.000 0.779 90 A HN 0.389 nan 8.150 nan 0.000 0.483 91 E N -1.451 118.749 120.200 0.000 0.000 2.357 91 E HA -0.018 4.332 4.350 -0.000 0.000 0.202 91 E C 1.401 178.001 176.600 0.001 0.000 0.855 91 E CA -0.068 56.332 56.400 0.001 0.000 1.048 91 E CB -0.025 29.676 29.700 0.001 0.000 1.037 91 E HN 0.433 nan 8.360 nan 0.000 0.499 92 E N 1.408 121.608 120.200 0.001 0.000 2.160 92 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 92 E C 1.747 178.348 176.600 0.000 0.000 0.991 92 E CA 1.099 57.500 56.400 0.000 0.000 0.810 92 E CB 0.101 29.801 29.700 0.000 0.000 0.742 92 E HN 0.328 nan 8.360 nan 0.000 0.466 93 E N 0.693 120.893 120.200 0.000 0.000 2.004 93 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 93 E C 2.096 178.696 176.600 0.001 0.000 0.981 93 E CA 1.020 57.421 56.400 0.000 0.000 0.842 93 E CB -0.225 29.475 29.700 -0.000 0.000 0.796 93 E HN 0.062 nan 8.360 nan 0.000 0.477 94 A N 1.325 124.146 122.820 0.001 0.000 2.001 94 A HA -0.364 3.956 4.320 -0.000 0.000 0.224 94 A C 1.938 179.523 177.584 0.002 0.000 1.203 94 A CA 2.506 54.544 52.037 0.001 0.000 0.667 94 A CB -1.163 17.838 19.000 0.002 0.000 0.823 94 A HN 0.538 nan 8.150 nan 0.000 0.473 95 D N -0.960 119.441 120.400 0.002 0.000 2.077 95 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 95 D C 1.953 178.254 176.300 0.002 0.000 0.989 95 D CA 1.536 55.538 54.000 0.002 0.000 0.831 95 D CB -0.323 40.478 40.800 0.002 0.000 0.979 95 D HN 0.578 nan 8.370 nan 0.000 0.449 96 K N 0.552 120.952 120.400 0.001 0.000 2.032 96 K HA -0.245 4.075 4.320 -0.000 0.000 0.218 96 K C 2.297 178.898 176.600 0.001 0.000 1.054 96 K CA 1.232 57.520 56.287 0.001 0.000 0.941 96 K CB -0.431 32.069 32.500 0.000 0.000 0.720 96 K HN -0.017 nan 8.250 nan 0.000 0.449 97 L N 2.093 123.317 121.223 0.001 0.000 1.963 97 L HA -0.272 4.068 4.340 -0.000 0.000 0.220 97 L C 1.684 178.555 176.870 0.002 0.000 1.076 97 L CA 2.153 56.993 54.840 0.000 0.000 0.772 97 L CB -0.912 41.147 42.059 0.001 0.000 0.892 97 L HN 0.343 nan 8.230 nan 0.000 0.435 98 N N -1.043 117.660 118.700 0.003 0.000 2.272 98 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 98 N C 1.522 177.036 175.510 0.007 0.000 1.014 98 N CA 0.798 53.852 53.050 0.006 0.000 0.870 98 N CB -0.084 38.407 38.487 0.007 0.000 0.975 98 N HN 0.376 nan 8.380 nan 0.000 0.433 99 K N 1.558 121.961 120.400 0.005 0.000 2.097 99 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 99 K C 1.725 178.328 176.600 0.005 0.000 1.050 99 K CA 0.980 57.270 56.287 0.006 0.000 0.938 99 K CB -0.144 32.359 32.500 0.004 0.000 0.718 99 K HN 0.416 nan 8.250 nan 0.000 0.442 100 E N 0.459 120.661 120.200 0.002 0.000 2.016 100 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 100 E C 2.095 178.695 176.600 -0.000 0.000 0.985 100 E CA 0.876 57.275 56.400 -0.001 0.000 0.802 100 E CB -0.075 29.623 29.700 -0.003 0.000 0.762 100 E HN -0.088 nan 8.360 nan 0.000 0.448 101 V N 2.618 122.533 119.914 0.001 0.000 2.370 101 V HA -0.330 3.790 4.120 -0.000 0.000 0.252 101 V C 2.399 178.500 176.094 0.012 0.000 1.068 101 V CA 2.463 64.765 62.300 0.003 0.000 1.061 101 V CB -0.903 30.924 31.823 0.007 0.000 0.656 101 V HN 0.424 nan 8.190 nan 0.000 0.455 102 E N 0.729 120.939 120.200 0.016 0.000 2.076 102 E HA -0.258 4.092 4.350 -0.000 0.000 0.190 102 E C 1.879 178.495 176.600 0.026 0.000 0.979 102 E CA 1.431 57.848 56.400 0.027 0.000 0.807 102 E CB -0.513 29.201 29.700 0.024 0.000 0.761 102 E HN 0.641 nan 8.360 nan 0.000 0.454 103 D N 0.659 121.068 120.400 0.015 0.000 2.178 103 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 103 D C 1.956 178.258 176.300 0.004 0.000 0.980 103 D CA 0.856 54.862 54.000 0.011 0.000 0.842 103 D CB 0.014 40.817 40.800 0.005 0.000 0.948 103 D HN 0.244 nan 8.370 nan 0.000 0.472 104 L N 0.383 121.603 121.223 -0.006 0.000 1.961 104 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 104 L C 2.292 179.140 176.870 -0.036 0.000 1.075 104 L CA 2.286 57.108 54.840 -0.029 0.000 0.749 104 L CB -1.371 40.664 42.059 -0.039 0.000 0.890 104 L HN 0.040 nan 8.230 nan 0.000 0.433 105 T N 0.486 115.031 114.554 -0.015 0.000 2.635 105 T HA -0.365 3.985 4.350 -0.000 0.000 0.265 105 T C 1.798 176.576 174.700 0.130 0.000 1.058 105 T CA 2.247 64.370 62.100 0.037 0.000 1.162 105 T CB -0.902 68.040 68.868 0.124 0.000 0.859 105 T HN 0.613 nan 8.240 nan 0.000 0.449 106 A N 1.143 124.027 122.820 0.107 0.000 1.832 106 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 106 A C 2.642 180.280 177.584 0.090 0.000 1.200 106 A CA 2.159 54.268 52.037 0.120 0.000 0.610 106 A CB -1.132 17.910 19.000 0.070 0.000 0.842 106 A HN 0.464 nan 8.150 nan 0.000 0.444 107 S N -0.310 115.411 115.700 0.035 0.000 2.372 107 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 107 S C 1.882 176.476 174.600 -0.009 0.000 1.044 107 S CA 1.710 59.917 58.200 0.012 0.000 1.050 107 S CB -0.625 62.572 63.200 -0.005 0.000 0.901 107 S HN 0.470 nan 8.310 nan 0.000 0.447 108 L N 1.007 122.187 121.223 -0.071 0.000 1.955 108 L HA -0.028 4.312 4.340 -0.000 0.000 0.213 108 L C 2.003 178.801 176.870 -0.120 0.000 1.072 108 L CA 1.811 56.551 54.840 -0.167 0.000 0.755 108 L CB -0.901 40.942 42.059 -0.360 0.000 0.888 108 L HN 0.305 nan 8.230 nan 0.000 0.432 109 F N -0.329 119.620 119.950 -0.001 0.000 2.202 109 F HA -0.250 4.278 4.527 0.000 0.000 0.301 109 F C 2.413 178.212 175.800 -0.002 0.000 1.082 109 F CA 1.177 59.176 58.000 -0.002 0.000 1.313 109 F CB -0.334 38.664 39.000 -0.002 0.000 1.024 109 F HN 0.255 nan 8.300 nan 0.000 0.495 110 D N 0.144 120.650 120.400 0.176 0.000 2.084 110 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 110 D C 2.063 178.405 176.300 0.071 0.000 0.990 110 D CA 1.408 55.468 54.000 0.100 0.000 0.826 110 D CB -0.253 40.586 40.800 0.065 0.000 0.971 110 D HN 0.231 nan 8.370 nan 0.000 0.453 111 E N 1.223 121.451 120.200 0.047 0.000 2.012 111 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 111 E C 1.963 178.585 176.600 0.037 0.000 1.007 111 E CA 1.717 58.133 56.400 0.027 0.000 0.816 111 E CB -0.531 29.171 29.700 0.002 0.000 0.762 111 E HN 0.146 nan 8.360 nan 0.000 0.451 112 A N 0.935 123.783 122.820 0.046 0.000 1.940 112 A HA -0.328 3.992 4.320 -0.000 0.000 0.221 112 A C 2.041 179.667 177.584 0.071 0.000 1.190 112 A CA 2.274 54.349 52.037 0.062 0.000 0.647 112 A CB -1.029 18.035 19.000 0.106 0.000 0.821 112 A HN 0.356 nan 8.150 nan 0.000 0.457 113 N N 0.392 119.143 118.700 0.086 0.000 2.188 113 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 113 N C 1.330 176.862 175.510 0.036 0.000 1.018 113 N CA 1.374 54.460 53.050 0.059 0.000 0.858 113 N CB -0.579 37.942 38.487 0.056 0.000 0.989 113 N HN 0.575 nan 8.380 nan 0.000 0.426 114 N N 0.935 119.654 118.700 0.033 0.000 2.244 114 N HA -0.053 4.687 4.740 -0.000 0.000 0.183 114 N C 1.791 177.314 175.510 0.021 0.000 1.016 114 N CA 0.704 53.768 53.050 0.022 0.000 0.866 114 N CB -0.136 38.363 38.487 0.019 0.000 0.980 114 N HN 0.361 nan 8.380 nan 0.000 0.430 115 M N 0.413 120.027 119.600 0.024 0.000 2.062 115 M HA -0.093 4.387 4.480 -0.000 0.000 0.259 115 M C 2.206 178.520 176.300 0.023 0.000 1.076 115 M CA 1.193 56.506 55.300 0.022 0.000 1.122 115 M CB -0.449 32.163 32.600 0.021 0.000 1.312 115 M HN -0.140 nan 8.290 nan 0.000 0.412 116 V N 0.787 120.718 119.914 0.028 0.000 2.380 116 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 116 V C 2.620 178.726 176.094 0.019 0.000 1.063 116 V CA 2.019 64.335 62.300 0.026 0.000 1.055 116 V CB -1.452 30.389 31.823 0.030 0.000 0.657 116 V HN 0.548 nan 8.190 nan 0.000 0.455 117 A N -0.118 122.712 122.820 0.017 0.000 1.858 117 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 117 A C 2.075 179.668 177.584 0.014 0.000 1.190 117 A CA 2.106 54.149 52.037 0.009 0.000 0.617 117 A CB -0.712 18.292 19.000 0.007 0.000 0.827 117 A HN 0.515 nan 8.150 nan 0.000 0.443 118 D N -0.064 120.347 120.400 0.018 0.000 2.104 118 D HA -0.094 4.546 4.640 -0.000 0.000 0.194 118 D C 2.296 178.613 176.300 0.029 0.000 0.994 118 D CA 1.608 55.622 54.000 0.023 0.000 0.830 118 D CB -0.506 40.306 40.800 0.020 0.000 0.959 118 D HN 0.403 nan 8.370 nan 0.000 0.452 119 A N 1.314 124.150 122.820 0.026 0.000 1.873 119 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 119 A C 2.182 179.788 177.584 0.038 0.000 1.193 119 A CA 1.698 53.753 52.037 0.029 0.000 0.629 119 A CB -0.558 18.457 19.000 0.025 0.000 0.826 119 A HN 0.179 nan 8.150 nan 0.000 0.447 120 R N -0.614 119.907 120.500 0.034 0.000 2.096 120 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 120 R C 2.351 178.694 176.300 0.072 0.000 1.127 120 R CA 1.444 57.569 56.100 0.043 0.000 0.968 120 R CB -0.344 29.967 30.300 0.018 0.000 0.861 120 R HN 0.602 nan 8.270 nan 0.000 0.440 121 K N 1.411 121.846 120.400 0.059 0.000 2.063 121 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 121 K C 1.751 178.437 176.600 0.144 0.000 1.048 121 K CA 1.653 57.996 56.287 0.093 0.000 0.928 121 K CB 0.114 32.650 32.500 0.059 0.000 0.713 121 K HN 0.258 nan 8.250 nan 0.000 0.442 122 E N 0.415 120.669 120.200 0.089 0.000 2.046 122 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 122 E C 2.005 178.649 176.600 0.073 0.000 0.982 122 E CA 0.719 57.161 56.400 0.069 0.000 0.800 122 E CB -0.062 29.663 29.700 0.042 0.000 0.756 122 E HN 0.187 nan 8.360 nan 0.000 0.449 123 K N 1.041 121.489 120.400 0.079 0.000 2.211 123 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 123 K C 1.934 178.601 176.600 0.112 0.000 1.047 123 K CA 1.066 57.397 56.287 0.073 0.000 0.935 123 K CB -0.177 32.362 32.500 0.064 0.000 0.728 123 K HN 0.177 nan 8.250 nan 0.000 0.452 124 Y N 1.118 121.419 120.300 0.003 0.000 2.130 124 Y HA -0.077 4.473 4.550 -0.000 0.000 0.287 124 Y C 2.284 178.186 175.900 0.002 0.000 1.124 124 Y CA 1.745 59.847 58.100 0.002 0.000 1.118 124 Y CB -0.879 37.582 38.460 0.002 0.000 0.994 124 Y HN 0.103 nan 8.280 nan 0.000 0.497 125 A N 0.879 123.635 122.820 -0.106 0.000 1.927 125 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 125 A C 2.160 179.651 177.584 -0.154 0.000 1.185 125 A CA 2.255 54.170 52.037 -0.203 0.000 0.639 125 A CB -1.106 17.859 19.000 -0.058 0.000 0.820 125 A HN 0.521 nan 8.150 nan 0.000 0.451 126 I N -0.029 120.498 120.570 -0.073 0.000 2.179 126 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 126 I C 2.321 178.397 176.117 -0.069 0.000 1.088 126 I CA 1.596 62.865 61.300 -0.052 0.000 1.357 126 I CB -1.788 36.202 38.000 -0.016 0.000 1.051 126 I HN 0.464 nan 8.210 nan 0.000 0.409 127 E N 0.669 120.829 120.200 -0.067 0.000 2.085 127 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 127 E C 2.373 178.909 176.600 -0.106 0.000 0.994 127 E CA 1.160 57.526 56.400 -0.057 0.000 0.801 127 E CB -0.095 29.603 29.700 -0.003 0.000 0.743 127 E HN 0.431 nan 8.360 nan 0.000 0.453 128 I N 0.951 121.391 120.570 -0.217 0.000 2.076 128 I HA -0.321 3.849 4.170 -0.000 0.000 0.237 128 I C 2.334 178.375 176.117 -0.127 0.000 1.059 128 I CA 1.175 62.342 61.300 -0.222 0.000 1.317 128 I CB -0.283 37.502 38.000 -0.357 0.000 1.037 128 I HN 0.149 nan 8.210 nan 0.000 0.398 129 L N 0.287 121.439 121.223 -0.117 0.000 2.137 129 L HA -0.295 4.045 4.340 -0.000 0.000 0.213 129 L C 2.110 178.949 176.870 -0.052 0.000 1.085 129 L CA 1.726 56.522 54.840 -0.073 0.000 0.760 129 L CB -1.005 41.017 42.059 -0.062 0.000 0.893 129 L HN 0.438 nan 8.230 nan 0.000 0.434 130 N N -0.562 118.108 118.700 -0.050 0.000 2.171 130 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 130 N C 1.842 177.335 175.510 -0.029 0.000 1.021 130 N CA 0.502 53.533 53.050 -0.032 0.000 0.854 130 N CB 0.100 38.572 38.487 -0.025 0.000 0.994 130 N HN 0.217 nan 8.380 nan 0.000 0.426 131 K N 1.636 122.015 120.400 -0.036 0.000 2.015 131 K HA -0.194 4.126 4.320 -0.000 0.000 0.216 131 K C 2.067 178.653 176.600 -0.024 0.000 1.052 131 K CA 1.215 57.486 56.287 -0.027 0.000 0.937 131 K CB -0.510 31.970 32.500 -0.032 0.000 0.719 131 K HN 0.041 nan 8.250 nan 0.000 0.446 132 R N 1.222 121.703 120.500 -0.032 0.000 2.112 132 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 132 R C 2.398 178.686 176.300 -0.020 0.000 1.137 132 R CA 1.626 57.710 56.100 -0.026 0.000 0.944 132 R CB -0.763 29.518 30.300 -0.031 0.000 0.857 132 R HN 0.200 nan 8.270 nan 0.000 0.435 133 L N -0.948 120.263 121.223 -0.020 0.000 1.976 133 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 133 L C 2.337 179.200 176.870 -0.012 0.000 1.071 133 L CA 2.117 56.948 54.840 -0.015 0.000 0.746 133 L CB -1.122 40.928 42.059 -0.015 0.000 0.890 133 L HN 0.299 nan 8.230 nan 0.000 0.432 134 T N -0.584 113.963 114.554 -0.012 0.000 2.714 134 T HA -0.301 4.049 4.350 -0.000 0.000 0.268 134 T C 1.747 176.442 174.700 -0.007 0.000 1.036 134 T CA 2.054 64.149 62.100 -0.008 0.000 1.148 134 T CB -0.300 68.563 68.868 -0.007 0.000 0.856 134 T HN 0.486 nan 8.240 nan 0.000 0.462 135 E N 0.886 121.081 120.200 -0.009 0.000 2.158 135 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 135 E C 1.881 178.477 176.600 -0.007 0.000 0.982 135 E CA 0.792 57.188 56.400 -0.007 0.000 0.823 135 E CB -0.101 29.594 29.700 -0.008 0.000 0.766 135 E HN 0.584 nan 8.360 nan 0.000 0.468 136 Q N 0.111 119.906 119.800 -0.008 0.000 2.472 136 Q HA 0.084 4.424 4.340 -0.000 0.000 0.208 136 Q C 1.634 177.630 176.000 -0.006 0.000 0.958 136 Q CA 0.244 56.042 55.803 -0.007 0.000 0.932 136 Q CB 0.260 28.993 28.738 -0.009 0.000 1.007 136 Q HN 0.333 nan 8.270 nan 0.000 0.508 137 L N -0.039 121.180 121.223 -0.006 0.000 2.629 137 L HA 0.135 4.475 4.340 -0.000 0.000 0.230 137 L C 1.275 178.142 176.870 -0.004 0.000 1.151 137 L CA 0.404 55.241 54.840 -0.005 0.000 0.924 137 L CB 0.137 42.193 42.059 -0.005 0.000 1.137 137 L HN 0.185 nan 8.230 nan 0.000 0.457 138 R N -0.899 119.599 120.500 -0.004 0.000 2.383 138 R HA 0.072 4.412 4.340 -0.000 0.000 0.205 138 R C 1.171 177.470 176.300 -0.003 0.000 0.875 138 R CA -0.014 56.085 56.100 -0.003 0.000 1.039 138 R CB 0.376 30.675 30.300 -0.003 0.000 1.267 138 R HN 0.170 nan 8.270 nan 0.000 0.635 139 E N 0.845 121.043 120.200 -0.003 0.000 2.485 139 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 139 E C 0.618 177.216 176.600 -0.003 0.000 1.098 139 E CA 0.486 56.883 56.400 -0.003 0.000 0.878 139 E CB 0.379 30.077 29.700 -0.004 0.000 0.939 139 E HN -0.019 nan 8.360 nan 0.000 0.503 140 K N -0.250 120.148 120.400 -0.003 0.000 2.477 140 K HA 0.040 4.360 4.320 -0.000 0.000 0.208 140 K C 0.563 177.162 176.600 -0.002 0.000 1.117 140 K CA 0.216 56.502 56.287 -0.003 0.000 1.039 140 K CB 0.944 33.442 32.500 -0.003 0.000 0.937 140 K HN 0.038 nan 8.250 nan 0.000 0.570 141 D N 0.203 120.602 120.400 -0.002 0.000 2.479 141 D HA -0.009 4.631 4.640 -0.000 0.000 0.221 141 D C 0.239 176.538 176.300 -0.002 0.000 1.104 141 D CA 0.395 54.394 54.000 -0.002 0.000 0.849 141 D CB 1.039 41.838 40.800 -0.002 0.000 1.072 141 D HN -0.086 nan 8.370 nan 0.000 0.502 142 T N 0.000 114.553 114.554 -0.002 0.000 3.816 142 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 142 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 142 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658