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_B 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 0.000 174.616 174.600 0.027 0.000 1.055 50 S CA 0.000 58.215 58.200 0.025 0.000 1.107 50 S CB 0.000 63.217 63.200 0.027 0.000 0.593 51 N N -0.855 117.871 118.700 0.045 0.000 2.599 51 N HA 0.239 4.979 4.740 -0.000 0.000 0.147 51 N C 1.046 176.592 175.510 0.060 0.000 1.447 51 N CA 0.509 53.589 53.050 0.049 0.000 1.107 51 N CB -0.681 37.844 38.487 0.063 0.000 1.169 51 N HN 0.303 nan 8.380 nan 0.000 0.388 52 Y N 2.490 122.788 120.300 -0.002 0.000 2.181 52 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 52 Y C 2.266 178.168 175.900 0.003 0.000 1.179 52 Y CA 2.657 60.754 58.100 -0.005 0.000 1.179 52 Y CB -0.443 38.012 38.460 -0.008 0.000 0.973 52 Y HN 0.413 nan 8.280 nan 0.000 0.519 53 N N -0.413 118.377 118.700 0.150 0.000 2.022 53 N HA -0.245 4.495 4.740 -0.000 0.000 0.195 53 N C 1.879 177.368 175.510 -0.036 0.000 1.063 53 N CA 2.099 55.199 53.050 0.083 0.000 0.851 53 N CB -0.701 37.843 38.487 0.094 0.000 1.050 53 N HN 0.266 nan 8.380 nan 0.000 0.425 54 Q N -0.278 119.514 119.800 -0.014 0.000 2.156 54 Q HA -0.199 4.141 4.340 -0.000 0.000 0.211 54 Q C 2.072 178.037 176.000 -0.059 0.000 0.995 54 Q CA 1.419 57.207 55.803 -0.025 0.000 0.877 54 Q CB -0.805 27.927 28.738 -0.010 0.000 0.920 54 Q HN 0.532 nan 8.270 nan 0.000 0.416 55 L N 1.182 122.336 121.223 -0.115 0.000 1.961 55 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 55 L C 2.334 179.112 176.870 -0.153 0.000 1.072 55 L CA 2.118 56.869 54.840 -0.148 0.000 0.749 55 L CB -0.645 41.275 42.059 -0.232 0.000 0.889 55 L HN 0.074 nan 8.230 nan 0.000 0.432 56 K N -0.663 119.554 120.400 -0.305 0.000 2.160 56 K HA -0.280 4.040 4.320 -0.000 0.000 0.206 56 K C 2.124 178.719 176.600 -0.008 0.000 1.047 56 K CA 1.932 58.111 56.287 -0.180 0.000 0.930 56 K CB -0.111 32.232 32.500 -0.262 0.000 0.720 56 K HN 0.587 nan 8.250 nan 0.000 0.450 57 E N 0.382 120.565 120.200 -0.028 0.000 2.047 57 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 57 E C 1.442 178.048 176.600 0.010 0.000 0.987 57 E CA 1.498 57.899 56.400 0.001 0.000 0.799 57 E CB 0.102 29.800 29.700 -0.003 0.000 0.752 57 E HN 0.263 nan 8.360 nan 0.000 0.449 58 D N -0.234 120.172 120.400 0.010 0.000 2.104 58 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 58 D C 1.696 178.027 176.300 0.053 0.000 0.994 58 D CA 1.008 55.020 54.000 0.020 0.000 0.830 58 D CB -0.511 40.297 40.800 0.014 0.000 0.959 58 D HN 0.277 nan 8.370 nan 0.000 0.452 59 Y N 1.909 122.170 120.300 -0.066 0.000 2.165 59 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 59 Y C 1.814 177.690 175.900 -0.041 0.000 1.155 59 Y CA 1.479 59.546 58.100 -0.056 0.000 1.164 59 Y CB -0.342 38.074 38.460 -0.074 0.000 0.978 59 Y HN -0.104 nan 8.280 nan 0.000 0.513 60 N N -0.795 117.886 118.700 -0.032 0.000 2.244 60 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 60 N C 1.816 177.251 175.510 -0.125 0.000 1.016 60 N CA 1.730 54.708 53.050 -0.121 0.000 0.866 60 N CB -0.618 37.855 38.487 -0.022 0.000 0.980 60 N HN 0.368 nan 8.380 nan 0.000 0.430 61 T N 1.386 115.896 114.554 -0.074 0.000 2.701 61 T HA -0.035 4.315 4.350 -0.000 0.000 0.263 61 T C 2.013 176.663 174.700 -0.083 0.000 1.040 61 T CA 0.582 62.645 62.100 -0.061 0.000 1.147 61 T CB -0.292 68.557 68.868 -0.031 0.000 0.865 61 T HN 0.147 nan 8.240 nan 0.000 0.426 62 L N 1.217 122.386 121.223 -0.090 0.000 1.989 62 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 62 L C 2.412 179.191 176.870 -0.151 0.000 1.071 62 L CA 1.917 56.700 54.840 -0.094 0.000 0.749 62 L CB -0.399 41.620 42.059 -0.067 0.000 0.890 62 L HN 0.083 nan 8.230 nan 0.000 0.431 63 K N -0.673 119.560 120.400 -0.277 0.000 2.127 63 K HA -0.299 4.021 4.320 -0.000 0.000 0.212 63 K C 2.281 178.784 176.600 -0.163 0.000 1.050 63 K CA 2.346 58.454 56.287 -0.299 0.000 0.929 63 K CB -0.167 32.081 32.500 -0.419 0.000 0.715 63 K HN 0.412 nan 8.250 nan 0.000 0.457 64 R N 0.260 120.685 120.500 -0.125 0.000 2.055 64 R HA -0.067 4.273 4.340 -0.000 0.000 0.228 64 R C 2.195 178.457 176.300 -0.063 0.000 1.143 64 R CA 1.026 57.078 56.100 -0.080 0.000 0.945 64 R CB -0.162 30.101 30.300 -0.062 0.000 0.841 64 R HN 0.159 nan 8.270 nan 0.000 0.429 65 E N 0.891 121.057 120.200 -0.058 0.000 2.208 65 E HA -0.262 4.088 4.350 -0.000 0.000 0.202 65 E C 1.939 178.514 176.600 -0.041 0.000 1.014 65 E CA 1.180 57.555 56.400 -0.043 0.000 0.819 65 E CB -0.187 29.490 29.700 -0.039 0.000 0.735 65 E HN 0.160 nan 8.360 nan 0.000 0.469 66 L N 0.756 121.947 121.223 -0.053 0.000 2.007 66 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 66 L C 2.277 179.124 176.870 -0.039 0.000 1.073 66 L CA 1.702 56.515 54.840 -0.045 0.000 0.744 66 L CB -0.555 41.470 42.059 -0.057 0.000 0.898 66 L HN -0.107 nan 8.230 nan 0.000 0.435 67 S N -0.193 115.479 115.700 -0.046 0.000 2.440 67 S HA -0.194 4.276 4.470 -0.000 0.000 0.240 67 S C 1.431 176.014 174.600 -0.028 0.000 1.014 67 S CA 1.296 59.475 58.200 -0.037 0.000 0.980 67 S CB -0.549 62.627 63.200 -0.041 0.000 0.775 67 S HN 0.534 nan 8.310 nan 0.000 0.499 68 D N 0.928 121.310 120.400 -0.029 0.000 2.087 68 D HA 0.004 4.643 4.640 -0.000 0.000 0.201 68 D C 2.171 178.460 176.300 -0.019 0.000 0.980 68 D CA 0.842 54.828 54.000 -0.023 0.000 0.849 68 D CB -0.312 40.474 40.800 -0.023 0.000 1.001 68 D HN 0.040 nan 8.370 nan 0.000 0.452 69 R N 0.876 121.364 120.500 -0.019 0.000 2.119 69 R HA -0.171 4.169 4.340 -0.000 0.000 0.246 69 R C 1.661 177.953 176.300 -0.014 0.000 1.146 69 R CA 1.913 58.004 56.100 -0.015 0.000 0.962 69 R CB -0.778 29.513 30.300 -0.015 0.000 0.863 69 R HN 0.227 nan 8.270 nan 0.000 0.442 70 D N -0.931 119.460 120.400 -0.016 0.000 2.144 70 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 70 D C 1.502 177.795 176.300 -0.012 0.000 0.984 70 D CA 1.611 55.603 54.000 -0.013 0.000 0.834 70 D CB -0.210 40.581 40.800 -0.015 0.000 0.955 70 D HN 0.330 nan 8.370 nan 0.000 0.465 71 D N -0.102 120.290 120.400 -0.013 0.000 2.103 71 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 71 D C 1.879 178.173 176.300 -0.009 0.000 0.978 71 D CA 1.092 55.086 54.000 -0.011 0.000 0.829 71 D CB -0.279 40.514 40.800 -0.012 0.000 0.981 71 D HN 0.359 nan 8.370 nan 0.000 0.464 72 E N -0.306 119.888 120.200 -0.010 0.000 2.114 72 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 72 E C 2.005 178.601 176.600 -0.007 0.000 1.008 72 E CA 1.295 57.690 56.400 -0.008 0.000 0.810 72 E CB -0.057 29.637 29.700 -0.009 0.000 0.739 72 E HN 0.161 nan 8.360 nan 0.000 0.456 73 V N 1.067 120.977 119.914 -0.007 0.000 2.270 73 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 73 V C 2.259 178.350 176.094 -0.005 0.000 1.043 73 V CA 2.195 64.491 62.300 -0.006 0.000 1.014 73 V CB -0.403 31.416 31.823 -0.006 0.000 0.645 73 V HN 0.270 nan 8.190 nan 0.000 0.447 74 K N -0.532 119.865 120.400 -0.006 0.000 2.281 74 K HA -0.171 4.149 4.320 -0.000 0.000 0.203 74 K C 2.294 178.891 176.600 -0.005 0.000 1.046 74 K CA 1.202 57.486 56.287 -0.005 0.000 0.938 74 K CB -0.174 32.323 32.500 -0.006 0.000 0.737 74 K HN 0.414 nan 8.250 nan 0.000 0.458 75 R N 0.383 120.880 120.500 -0.005 0.000 2.066 75 R HA 0.076 4.416 4.340 -0.000 0.000 0.224 75 R C 2.318 178.615 176.300 -0.004 0.000 1.122 75 R CA 0.587 56.684 56.100 -0.005 0.000 0.974 75 R CB -0.182 30.114 30.300 -0.005 0.000 0.871 75 R HN 0.120 nan 8.270 nan 0.000 0.435 76 L N 0.648 121.869 121.223 -0.004 0.000 2.079 76 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 76 L C 2.568 179.436 176.870 -0.003 0.000 1.081 76 L CA 1.242 56.080 54.840 -0.004 0.000 0.752 76 L CB -0.440 41.617 42.059 -0.004 0.000 0.896 76 L HN 0.183 nan 8.230 nan 0.000 0.433 77 R N 0.734 121.233 120.500 -0.003 0.000 2.103 77 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 77 R C 2.005 178.303 176.300 -0.002 0.000 1.142 77 R CA 2.020 58.119 56.100 -0.003 0.000 0.960 77 R CB -0.381 29.917 30.300 -0.003 0.000 0.858 77 R HN 0.649 nan 8.270 nan 0.000 0.439 78 E N -0.239 119.959 120.200 -0.003 0.000 2.385 78 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 78 E C 0.863 177.462 176.600 -0.002 0.000 1.013 78 E CA 0.445 56.844 56.400 -0.002 0.000 0.866 78 E CB 0.063 29.762 29.700 -0.003 0.000 0.832 78 E HN 0.075 nan 8.360 nan 0.000 0.500 79 D N 0.632 121.030 120.400 -0.002 0.000 2.317 79 D HA -0.005 4.635 4.640 -0.000 0.000 0.211 79 D C 1.578 177.876 176.300 -0.002 0.000 0.966 79 D CA 0.418 54.416 54.000 -0.002 0.000 0.876 79 D CB 0.193 40.991 40.800 -0.003 0.000 0.927 79 D HN 0.211 nan 8.370 nan 0.000 0.519 80 I N 0.727 121.296 120.570 -0.002 0.000 2.206 80 I HA -0.112 4.058 4.170 -0.000 0.000 0.239 80 I C 2.389 178.505 176.117 -0.001 0.000 1.078 80 I CA 0.617 61.916 61.300 -0.002 0.000 1.367 80 I CB -1.067 36.932 38.000 -0.002 0.000 1.078 80 I HN -0.107 nan 8.210 nan 0.000 0.413 81 A N 1.071 123.891 122.820 -0.001 0.000 1.985 81 A HA -0.297 4.023 4.320 -0.000 0.000 0.223 81 A C 2.276 179.859 177.584 -0.001 0.000 1.189 81 A CA 2.236 54.272 52.037 -0.001 0.000 0.658 81 A CB -0.577 18.422 19.000 -0.001 0.000 0.820 81 A HN 0.467 nan 8.150 nan 0.000 0.464 82 K N -1.356 119.043 120.400 -0.001 0.000 2.029 82 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 82 K C 1.954 178.553 176.600 -0.001 0.000 1.042 82 K CA 1.059 57.345 56.287 -0.001 0.000 0.949 82 K CB -0.159 32.340 32.500 -0.001 0.000 0.740 82 K HN 0.393 nan 8.250 nan 0.000 0.442 83 E N 1.447 121.647 120.200 -0.001 0.000 2.501 83 E HA -0.179 4.171 4.350 -0.000 0.000 0.203 83 E C 1.347 177.947 176.600 -0.001 0.000 1.072 83 E CA 0.792 57.191 56.400 -0.001 0.000 0.885 83 E CB -0.160 29.539 29.700 -0.001 0.000 0.813 83 E HN 0.254 nan 8.360 nan 0.000 0.556 84 N N -0.269 118.430 118.700 -0.001 0.000 2.499 84 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 84 N C 1.298 176.807 175.510 -0.000 0.000 1.034 84 N CA 0.483 53.532 53.050 -0.001 0.000 0.882 84 N CB 0.018 38.505 38.487 -0.001 0.000 1.125 84 N HN -0.007 nan 8.380 nan 0.000 0.436 85 E N 1.093 121.293 120.200 -0.001 0.000 2.401 85 E HA 0.003 4.353 4.350 -0.000 0.000 0.199 85 E C 1.817 178.417 176.600 -0.000 0.000 1.023 85 E CA 0.416 56.816 56.400 -0.000 0.000 0.859 85 E CB -0.105 29.594 29.700 -0.001 0.000 0.780 85 E HN 0.448 nan 8.360 nan 0.000 0.523 86 L N -0.858 120.365 121.223 -0.000 0.000 2.187 86 L HA 0.101 4.441 4.340 -0.000 0.000 0.197 86 L C 2.581 179.451 176.870 -0.000 0.000 1.090 86 L CA 0.572 55.412 54.840 -0.000 0.000 0.781 86 L CB -0.603 41.456 42.059 -0.000 0.000 0.956 86 L HN 0.063 nan 8.230 nan 0.000 0.463 87 R N 0.055 120.555 120.500 -0.000 0.000 2.154 87 R HA -0.185 4.155 4.340 -0.000 0.000 0.248 87 R C 2.101 178.401 176.300 0.000 0.000 1.155 87 R CA 1.964 58.064 56.100 0.000 0.000 0.979 87 R CB -0.232 30.068 30.300 -0.000 0.000 0.869 87 R HN 0.298 nan 8.270 nan 0.000 0.452 88 T N 0.984 115.538 114.554 0.000 0.000 2.569 88 T HA -0.128 4.222 4.350 -0.000 0.000 0.263 88 T C 1.668 176.368 174.700 0.000 0.000 1.074 88 T CA 1.608 63.708 62.100 0.000 0.000 1.176 88 T CB -0.017 68.851 68.868 0.000 0.000 0.863 88 T HN 0.297 nan 8.240 nan 0.000 0.410 89 K N 1.308 121.708 120.400 0.000 0.000 2.001 89 K HA -0.094 4.226 4.320 -0.000 0.000 0.214 89 K C 2.582 179.183 176.600 0.001 0.000 1.050 89 K CA 1.440 57.727 56.287 0.000 0.000 0.934 89 K CB -0.894 31.607 32.500 0.000 0.000 0.718 89 K HN 0.365 nan 8.250 nan 0.000 0.443 90 A N 2.043 124.863 122.820 0.001 0.000 1.915 90 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 90 A C 2.096 179.681 177.584 0.001 0.000 1.198 90 A CA 2.170 54.207 52.037 0.001 0.000 0.647 90 A CB -0.609 18.391 19.000 0.001 0.000 0.825 90 A HN 0.470 nan 8.150 nan 0.000 0.456 91 E N -0.803 119.397 120.200 0.001 0.000 2.152 91 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 91 E C 2.046 178.647 176.600 0.001 0.000 0.983 91 E CA 1.088 57.488 56.400 0.001 0.000 0.818 91 E CB -0.149 29.552 29.700 0.001 0.000 0.758 91 E HN 0.776 nan 8.360 nan 0.000 0.467 92 E N 0.861 121.062 120.200 0.001 0.000 2.031 92 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 92 E C 2.031 178.632 176.600 0.002 0.000 0.994 92 E CA 1.038 57.439 56.400 0.001 0.000 0.800 92 E CB 0.011 29.712 29.700 0.001 0.000 0.752 92 E HN 0.048 nan 8.360 nan 0.000 0.447 93 E N 0.826 121.027 120.200 0.002 0.000 2.049 93 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 93 E C 1.868 178.470 176.600 0.003 0.000 1.007 93 E CA 1.518 57.920 56.400 0.002 0.000 0.809 93 E CB -0.367 29.334 29.700 0.002 0.000 0.749 93 E HN 0.265 nan 8.360 nan 0.000 0.450 94 A N 0.093 122.915 122.820 0.003 0.000 2.139 94 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 94 A C 1.853 179.439 177.584 0.004 0.000 1.159 94 A CA 2.062 54.101 52.037 0.003 0.000 0.662 94 A CB -0.679 18.323 19.000 0.003 0.000 0.796 94 A HN 0.394 nan 8.150 nan 0.000 0.463 95 D N -1.038 119.364 120.400 0.003 0.000 2.255 95 D HA -0.064 4.576 4.640 -0.000 0.000 0.224 95 D C 1.928 178.230 176.300 0.004 0.000 0.997 95 D CA 1.142 55.144 54.000 0.003 0.000 0.906 95 D CB -0.194 40.608 40.800 0.003 0.000 1.047 95 D HN 0.224 nan 8.370 nan 0.000 0.458 96 K N -0.395 120.007 120.400 0.003 0.000 2.163 96 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 96 K C 1.988 178.591 176.600 0.005 0.000 1.048 96 K CA 1.129 57.419 56.287 0.004 0.000 0.928 96 K CB -0.214 32.288 32.500 0.003 0.000 0.716 96 K HN 0.118 nan 8.250 nan 0.000 0.459 97 L N 0.911 122.137 121.223 0.005 0.000 1.961 97 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 97 L C 1.991 178.866 176.870 0.008 0.000 1.075 97 L CA 1.841 56.684 54.840 0.007 0.000 0.749 97 L CB -1.049 41.014 42.059 0.006 0.000 0.890 97 L HN 0.218 nan 8.230 nan 0.000 0.433 98 N N -0.947 117.757 118.700 0.007 0.000 2.405 98 N HA -0.243 4.497 4.740 -0.000 0.000 0.189 98 N C 1.679 177.194 175.510 0.008 0.000 1.021 98 N CA 1.004 54.059 53.050 0.008 0.000 0.891 98 N CB 0.044 38.535 38.487 0.006 0.000 0.955 98 N HN 0.279 nan 8.380 nan 0.000 0.443 99 K N 0.745 121.149 120.400 0.007 0.000 2.019 99 K HA -0.036 4.284 4.320 -0.000 0.000 0.209 99 K C 1.346 177.952 176.600 0.009 0.000 1.032 99 K CA 1.029 57.321 56.287 0.007 0.000 0.947 99 K CB -0.091 32.412 32.500 0.006 0.000 0.757 99 K HN 0.137 nan 8.250 nan 0.000 0.444 100 E N 1.046 121.252 120.200 0.010 0.000 2.301 100 E HA -0.223 4.127 4.350 -0.000 0.000 0.202 100 E C 1.873 178.483 176.600 0.017 0.000 1.017 100 E CA 1.413 57.820 56.400 0.012 0.000 0.831 100 E CB -0.458 29.248 29.700 0.010 0.000 0.742 100 E HN 0.256 nan 8.360 nan 0.000 0.491 101 V N 1.164 121.089 119.914 0.018 0.000 2.218 101 V HA -0.413 3.707 4.120 -0.000 0.000 0.251 101 V C 2.392 178.508 176.094 0.036 0.000 1.057 101 V CA 2.489 64.805 62.300 0.026 0.000 1.022 101 V CB -1.117 30.721 31.823 0.026 0.000 0.645 101 V HN 0.309 nan 8.190 nan 0.000 0.451 102 E N 1.024 121.242 120.200 0.031 0.000 2.028 102 E HA -0.380 3.970 4.350 -0.000 0.000 0.217 102 E C 1.892 178.517 176.600 0.043 0.000 1.039 102 E CA 2.340 58.761 56.400 0.034 0.000 0.882 102 E CB -0.484 29.227 29.700 0.017 0.000 0.794 102 E HN 0.669 nan 8.360 nan 0.000 0.488 103 D N -0.133 120.285 120.400 0.030 0.000 2.276 103 D HA -0.224 4.416 4.640 -0.000 0.000 0.200 103 D C 1.693 178.016 176.300 0.038 0.000 1.004 103 D CA 1.376 55.394 54.000 0.030 0.000 0.898 103 D CB -0.177 40.635 40.800 0.020 0.000 0.906 103 D HN 0.212 nan 8.370 nan 0.000 0.457 104 L N -0.018 121.229 121.223 0.040 0.000 2.084 104 L HA -0.006 4.334 4.340 -0.000 0.000 0.202 104 L C 2.270 179.177 176.870 0.061 0.000 1.074 104 L CA 2.032 56.895 54.840 0.038 0.000 0.757 104 L CB -1.308 40.767 42.059 0.027 0.000 0.918 104 L HN 0.143 nan 8.230 nan 0.000 0.444 105 T N -2.328 112.281 114.554 0.092 0.000 2.929 105 T HA -0.060 4.290 4.350 -0.000 0.000 0.271 105 T C 1.799 176.665 174.700 0.277 0.000 1.085 105 T CA 0.984 63.188 62.100 0.173 0.000 1.125 105 T CB -0.832 68.173 68.868 0.228 0.000 0.874 105 T HN 0.424 nan 8.240 nan 0.000 0.494 106 A N 2.124 125.046 122.820 0.170 0.000 1.828 106 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 106 A C 2.740 180.416 177.584 0.152 0.000 1.203 106 A CA 1.940 54.069 52.037 0.154 0.000 0.614 106 A CB -1.366 17.679 19.000 0.075 0.000 0.844 106 A HN 0.517 nan 8.150 nan 0.000 0.445 107 S N -0.086 115.665 115.700 0.086 0.000 2.423 107 S HA -0.164 4.306 4.470 -0.000 0.000 0.238 107 S C 1.759 176.381 174.600 0.038 0.000 1.028 107 S CA 1.507 59.739 58.200 0.054 0.000 1.000 107 S CB -0.537 62.681 63.200 0.030 0.000 0.797 107 S HN 0.447 nan 8.310 nan 0.000 0.487 108 L N -0.776 120.463 121.223 0.028 0.000 2.044 108 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 108 L C 2.110 178.901 176.870 -0.132 0.000 1.075 108 L CA 1.401 56.191 54.840 -0.084 0.000 0.747 108 L CB -0.545 41.413 42.059 -0.169 0.000 0.903 108 L HN 0.299 nan 8.230 nan 0.000 0.435 109 F N 0.553 120.501 119.950 -0.003 0.000 2.113 109 F HA -0.240 4.287 4.527 -0.000 0.000 0.297 109 F C 2.349 178.147 175.800 -0.004 0.000 1.103 109 F CA 1.725 59.723 58.000 -0.004 0.000 1.248 109 F CB -0.385 38.613 39.000 -0.004 0.000 0.999 109 F HN 0.154 nan 8.300 nan 0.000 0.475 110 D N 0.292 120.798 120.400 0.177 0.000 2.116 110 D HA -0.280 4.360 4.640 -0.000 0.000 0.193 110 D C 2.040 178.373 176.300 0.054 0.000 0.998 110 D CA 1.759 55.817 54.000 0.097 0.000 0.836 110 D CB -0.155 40.685 40.800 0.067 0.000 0.951 110 D HN 0.436 nan 8.370 nan 0.000 0.449 111 E N -0.404 119.812 120.200 0.027 0.000 2.106 111 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 111 E C 1.927 178.523 176.600 -0.007 0.000 0.984 111 E CA 1.256 57.658 56.400 0.002 0.000 0.806 111 E CB -0.340 29.351 29.700 -0.015 0.000 0.750 111 E HN 0.269 nan 8.360 nan 0.000 0.458 112 A N 0.955 123.761 122.820 -0.024 0.000 1.969 112 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 112 A C 1.918 179.509 177.584 0.011 0.000 1.169 112 A CA 1.469 53.487 52.037 -0.032 0.000 0.635 112 A CB -0.616 18.327 19.000 -0.095 0.000 0.810 112 A HN 0.290 nan 8.150 nan 0.000 0.445 113 N N 0.881 119.607 118.700 0.045 0.000 2.022 113 N HA -0.164 4.576 4.740 -0.000 0.000 0.194 113 N C 1.424 176.948 175.510 0.024 0.000 1.057 113 N CA 1.813 54.892 53.050 0.048 0.000 0.849 113 N CB -0.848 37.676 38.487 0.061 0.000 1.044 113 N HN 0.522 nan 8.380 nan 0.000 0.424 114 N N 1.079 119.791 118.700 0.020 0.000 2.091 114 N HA -0.141 4.599 4.740 -0.000 0.000 0.193 114 N C 1.828 177.343 175.510 0.007 0.000 1.021 114 N CA 1.119 54.175 53.050 0.011 0.000 0.862 114 N CB -0.319 38.174 38.487 0.011 0.000 1.018 114 N HN 0.272 nan 8.380 nan 0.000 0.429 115 M N -0.211 119.391 119.600 0.004 0.000 2.082 115 M HA -0.194 4.286 4.480 -0.000 0.000 0.258 115 M C 1.836 178.137 176.300 0.002 0.000 1.071 115 M CA 1.486 56.785 55.300 -0.001 0.000 1.103 115 M CB -0.270 32.325 32.600 -0.008 0.000 1.307 115 M HN 0.017 nan 8.290 nan 0.000 0.409 116 V N -0.215 119.701 119.914 0.003 0.000 2.453 116 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 116 V C 2.422 178.517 176.094 0.002 0.000 1.048 116 V CA 1.689 63.991 62.300 0.004 0.000 1.049 116 V CB -1.189 30.638 31.823 0.007 0.000 0.672 116 V HN 0.541 nan 8.190 nan 0.000 0.457 117 A N 0.237 123.058 122.820 0.002 0.000 1.829 117 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 117 A C 2.027 179.611 177.584 -0.000 0.000 1.207 117 A CA 2.092 54.126 52.037 -0.005 0.000 0.622 117 A CB -1.004 17.994 19.000 -0.003 0.000 0.846 117 A HN 0.476 nan 8.150 nan 0.000 0.447 118 D N -0.123 120.280 120.400 0.005 0.000 2.200 118 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 118 D C 2.159 178.468 176.300 0.014 0.000 1.008 118 D CA 1.829 55.836 54.000 0.010 0.000 0.872 118 D CB -0.480 40.325 40.800 0.009 0.000 0.923 118 D HN 0.445 nan 8.370 nan 0.000 0.447 119 A N 0.733 123.559 122.820 0.011 0.000 1.835 119 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 119 A C 2.215 179.812 177.584 0.021 0.000 1.199 119 A CA 1.764 53.810 52.037 0.015 0.000 0.615 119 A CB -0.617 18.389 19.000 0.010 0.000 0.838 119 A HN 0.141 nan 8.150 nan 0.000 0.444 120 R N -0.197 120.311 120.500 0.013 0.000 2.117 120 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 120 R C 2.254 178.574 176.300 0.033 0.000 1.143 120 R CA 1.915 58.023 56.100 0.013 0.000 0.968 120 R CB -0.295 29.996 30.300 -0.015 0.000 0.863 120 R HN 0.573 nan 8.270 nan 0.000 0.444 121 K N 0.555 120.973 120.400 0.030 0.000 2.001 121 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 121 K C 1.894 178.562 176.600 0.113 0.000 1.048 121 K CA 1.479 57.809 56.287 0.073 0.000 0.932 121 K CB -0.105 32.426 32.500 0.050 0.000 0.715 121 K HN 0.259 nan 8.250 nan 0.000 0.437 122 E N 0.977 121.218 120.200 0.069 0.000 2.273 122 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 122 E C 1.939 178.578 176.600 0.065 0.000 1.002 122 E CA 1.102 57.537 56.400 0.058 0.000 0.828 122 E CB -0.007 29.715 29.700 0.036 0.000 0.747 122 E HN 0.261 nan 8.360 nan 0.000 0.491 123 K N 0.419 120.868 120.400 0.082 0.000 2.029 123 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 123 K C 2.006 178.681 176.600 0.126 0.000 1.042 123 K CA 0.635 56.971 56.287 0.082 0.000 0.949 123 K CB -0.309 32.237 32.500 0.076 0.000 0.740 123 K HN 0.063 nan 8.250 nan 0.000 0.442 124 Y N 1.087 121.389 120.300 0.003 0.000 2.038 124 Y HA -0.442 4.108 4.550 -0.000 0.000 0.266 124 Y C 2.176 178.078 175.900 0.002 0.000 1.220 124 Y CA 2.107 60.209 58.100 0.003 0.000 1.107 124 Y CB -0.412 38.050 38.460 0.003 0.000 0.932 124 Y HN 0.340 nan 8.280 nan 0.000 0.500 125 A N 0.216 123.073 122.820 0.061 0.000 1.927 125 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 125 A C 1.976 179.525 177.584 -0.059 0.000 1.185 125 A CA 2.253 54.268 52.037 -0.037 0.000 0.639 125 A CB -0.965 18.046 19.000 0.019 0.000 0.820 125 A HN 0.574 nan 8.150 nan 0.000 0.451 126 I N -0.442 120.117 120.570 -0.018 0.000 2.493 126 I HA -0.147 4.023 4.170 -0.000 0.000 0.254 126 I C 2.264 178.358 176.117 -0.039 0.000 1.160 126 I CA 1.700 62.988 61.300 -0.020 0.000 1.445 126 I CB -1.382 36.619 38.000 0.002 0.000 1.086 126 I HN 0.539 nan 8.210 nan 0.000 0.433 127 E N 1.566 121.735 120.200 -0.052 0.000 2.047 127 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 127 E C 2.328 178.857 176.600 -0.119 0.000 0.987 127 E CA 1.088 57.448 56.400 -0.066 0.000 0.799 127 E CB -0.086 29.583 29.700 -0.052 0.000 0.752 127 E HN 0.391 nan 8.360 nan 0.000 0.449 128 I N 0.682 121.131 120.570 -0.201 0.000 2.118 128 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 128 I C 2.503 178.554 176.117 -0.108 0.000 1.070 128 I CA 1.063 62.244 61.300 -0.199 0.000 1.327 128 I CB -0.314 37.542 38.000 -0.240 0.000 1.034 128 I HN 0.305 nan 8.210 nan 0.000 0.405 129 L N 0.731 121.904 121.223 -0.083 0.000 1.989 129 L HA -0.315 4.025 4.340 -0.000 0.000 0.211 129 L C 2.346 179.190 176.870 -0.042 0.000 1.071 129 L CA 2.387 57.196 54.840 -0.052 0.000 0.749 129 L CB -0.599 41.438 42.059 -0.037 0.000 0.890 129 L HN 0.384 nan 8.230 nan 0.000 0.431 130 N N 0.108 118.784 118.700 -0.040 0.000 2.021 130 N HA -0.291 4.449 4.740 -0.000 0.000 0.198 130 N C 1.761 177.252 175.510 -0.031 0.000 1.041 130 N CA 2.247 55.279 53.050 -0.029 0.000 0.862 130 N CB -0.066 38.406 38.487 -0.025 0.000 1.048 130 N HN 0.214 nan 8.380 nan 0.000 0.427 131 K N -0.112 120.263 120.400 -0.042 0.000 2.034 131 K HA -0.258 4.062 4.320 -0.000 0.000 0.214 131 K C 2.306 178.886 176.600 -0.034 0.000 1.051 131 K CA 1.792 58.055 56.287 -0.039 0.000 0.931 131 K CB -0.318 32.150 32.500 -0.053 0.000 0.715 131 K HN 0.276 nan 8.250 nan 0.000 0.446 132 R N 0.814 121.290 120.500 -0.039 0.000 2.091 132 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 132 R C 2.067 178.354 176.300 -0.023 0.000 1.136 132 R CA 1.223 57.304 56.100 -0.031 0.000 0.959 132 R CB -0.158 30.122 30.300 -0.034 0.000 0.856 132 R HN 0.036 nan 8.270 nan 0.000 0.437 133 L N 0.668 121.878 121.223 -0.022 0.000 2.093 133 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 133 L C 2.107 178.968 176.870 -0.014 0.000 1.085 133 L CA 1.862 56.692 54.840 -0.016 0.000 0.755 133 L CB -0.921 41.129 42.059 -0.015 0.000 0.904 133 L HN 0.233 nan 8.230 nan 0.000 0.435 134 T N -1.501 113.044 114.554 -0.016 0.000 3.051 134 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 134 T C 1.666 176.359 174.700 -0.012 0.000 1.127 134 T CA 0.914 63.006 62.100 -0.013 0.000 1.107 134 T CB 0.084 68.944 68.868 -0.013 0.000 0.898 134 T HN 0.164 nan 8.240 nan 0.000 0.517 135 E N 0.903 121.095 120.200 -0.014 0.000 2.364 135 E HA 0.088 4.438 4.350 -0.000 0.000 0.196 135 E C 2.112 178.706 176.600 -0.011 0.000 0.990 135 E CA 0.491 56.884 56.400 -0.012 0.000 0.886 135 E CB 0.037 29.728 29.700 -0.015 0.000 0.866 135 E HN 0.456 nan 8.360 nan 0.000 0.493 136 Q N -0.084 119.710 119.800 -0.011 0.000 2.033 136 Q HA 0.014 4.354 4.340 -0.000 0.000 0.196 136 Q C 2.079 178.075 176.000 -0.008 0.000 0.970 136 Q CA 1.259 57.056 55.803 -0.009 0.000 0.828 136 Q CB -0.100 28.632 28.738 -0.010 0.000 0.895 136 Q HN 0.318 nan 8.270 nan 0.000 0.440 137 L N 0.990 122.208 121.223 -0.008 0.000 2.610 137 L HA -0.003 4.337 4.340 -0.000 0.000 0.232 137 L C 2.257 179.124 176.870 -0.006 0.000 1.149 137 L CA 0.358 55.194 54.840 -0.006 0.000 0.872 137 L CB -0.024 42.031 42.059 -0.006 0.000 0.992 137 L HN 0.068 nan 8.230 nan 0.000 0.447 138 R N 0.315 120.811 120.500 -0.006 0.000 2.075 138 R HA -0.095 4.245 4.340 -0.000 0.000 0.226 138 R C 1.659 177.956 176.300 -0.005 0.000 1.114 138 R CA 1.664 57.761 56.100 -0.006 0.000 0.972 138 R CB -0.012 30.284 30.300 -0.007 0.000 0.869 138 R HN 0.559 nan 8.270 nan 0.000 0.437 139 E N 0.214 120.411 120.200 -0.005 0.000 2.021 139 E HA -0.085 4.265 4.350 -0.000 0.000 0.189 139 E C 2.039 178.636 176.600 -0.004 0.000 0.980 139 E CA 0.495 56.892 56.400 -0.005 0.000 0.803 139 E CB -0.017 29.680 29.700 -0.005 0.000 0.766 139 E HN 0.049 nan 8.360 nan 0.000 0.449 140 K N 1.321 121.718 120.400 -0.004 0.000 2.071 140 K HA -0.279 4.041 4.320 -0.000 0.000 0.217 140 K C 1.878 178.476 176.600 -0.003 0.000 1.054 140 K CA 1.684 57.969 56.287 -0.004 0.000 0.937 140 K CB -0.720 31.778 32.500 -0.004 0.000 0.719 140 K HN 0.273 nan 8.250 nan 0.000 0.454 141 D N 0.358 120.756 120.400 -0.003 0.000 2.160 141 D HA -0.133 4.507 4.640 -0.000 0.000 0.189 141 D C 0.267 176.566 176.300 -0.003 0.000 1.003 141 D CA 1.363 55.361 54.000 -0.003 0.000 0.846 141 D CB -0.075 40.723 40.800 -0.003 0.000 0.949 141 D HN 0.177 nan 8.370 nan 0.000 0.446 142 T N 0.000 114.552 114.554 -0.003 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