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 3nwh_1_C DATA FIRST_RESID 48 DATA SEQUENCE ANSEACRDGL RAVXECRNVT HLLQQELTEA QKGFQDVEAQ AATCNHTVXA DATA SEQUENCE LXASLDAEKA QGQKKVEELE GEITTLNHKL QDASAEVERL RRENQVLSVR DATA SEQUENCE IADK 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 48 A HA 0.000 nan 4.320 nan 0.000 0.244 48 A C 0.000 177.584 177.584 -0.000 0.000 1.274 48 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 48 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 49 N N 1.665 120.365 118.700 0.000 0.000 2.018 49 N HA -0.121 4.619 4.740 -0.000 0.000 0.196 49 N C 1.565 177.075 175.510 0.000 0.000 1.043 49 N CA 2.107 55.157 53.050 0.000 0.000 0.856 49 N CB -0.481 38.007 38.487 0.000 0.000 1.042 49 N HN 0.352 nan 8.380 nan 0.000 0.423 50 S N 0.050 115.750 115.700 0.000 0.000 2.419 50 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 50 S C 1.630 176.230 174.600 0.000 0.000 1.019 50 S CA 0.871 59.071 58.200 0.000 0.000 0.982 50 S CB -0.234 62.967 63.200 0.001 0.000 0.789 50 S HN 0.336 nan 8.310 nan 0.000 0.490 51 E N 0.909 121.109 120.200 0.000 0.000 2.051 51 E HA -0.026 4.324 4.350 -0.000 0.000 0.189 51 E C 2.467 179.066 176.600 -0.000 0.000 0.979 51 E CA 0.889 57.289 56.400 -0.000 0.000 0.803 51 E CB -0.251 29.448 29.700 -0.000 0.000 0.761 51 E HN 0.483 nan 8.360 nan 0.000 0.451 52 A N 1.088 123.908 122.820 -0.001 0.000 1.908 52 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 52 A C 2.550 180.133 177.584 -0.001 0.000 1.181 52 A CA 1.458 53.495 52.037 -0.001 0.000 0.627 52 A CB -1.022 17.977 19.000 -0.001 0.000 0.818 52 A HN 0.336 nan 8.150 nan 0.000 0.445 53 C N -1.540 117.760 119.300 -0.001 0.000 2.413 53 C HA -0.082 4.378 4.460 -0.000 0.000 0.278 53 C C 2.786 177.776 174.990 -0.000 0.000 1.224 53 C CA 1.411 60.429 59.018 -0.000 0.000 1.732 53 C CB -1.201 26.539 27.740 0.000 0.000 2.050 53 C HN 0.773 nan 8.230 nan 0.000 0.463 54 R N 1.149 121.649 120.500 -0.000 0.000 2.133 54 R HA -0.181 4.159 4.340 -0.000 0.000 0.245 54 R C 1.627 177.927 176.300 -0.001 0.000 1.137 54 R CA 2.541 58.641 56.100 -0.000 0.000 0.947 54 R CB -0.591 29.709 30.300 0.000 0.000 0.865 54 R HN 0.517 nan 8.270 nan 0.000 0.437 55 D N -1.248 119.151 120.400 -0.001 0.000 2.137 55 D HA 0.003 4.643 4.640 -0.000 0.000 0.202 55 D C 1.766 178.064 176.300 -0.003 0.000 0.970 55 D CA 1.487 55.486 54.000 -0.002 0.000 0.837 55 D CB -0.709 40.089 40.800 -0.002 0.000 0.981 55 D HN 0.478 nan 8.370 nan 0.000 0.475 56 G N 1.163 109.961 108.800 -0.003 0.000 2.491 56 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 56 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 56 G C 1.539 176.436 174.900 -0.004 0.000 1.180 56 G CA 0.611 45.709 45.100 -0.003 0.000 0.774 56 G HN 0.214 nan 8.290 nan 0.000 0.562 57 L N 0.611 121.832 121.223 -0.003 0.000 2.083 57 L HA 0.100 4.440 4.340 -0.000 0.000 0.209 57 L C 2.748 179.616 176.870 -0.004 0.000 1.083 57 L CA 1.701 56.540 54.840 -0.003 0.000 0.752 57 L CB -0.745 41.314 42.059 -0.001 0.000 0.899 57 L HN 0.214 nan 8.230 nan 0.000 0.433 58 R N -0.858 119.640 120.500 -0.004 0.000 2.083 58 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 58 R C 2.153 178.448 176.300 -0.009 0.000 1.137 58 R CA 1.451 57.548 56.100 -0.005 0.000 0.951 58 R CB -0.324 29.974 30.300 -0.003 0.000 0.851 58 R HN 0.465 nan 8.270 nan 0.000 0.434 59 A N 0.769 123.584 122.820 -0.009 0.000 1.873 59 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 59 A C 1.461 179.034 177.584 -0.017 0.000 1.193 59 A CA 1.452 53.481 52.037 -0.012 0.000 0.629 59 A CB -0.803 18.191 19.000 -0.010 0.000 0.826 59 A HN 0.188 nan 8.150 nan 0.000 0.447 63 C N 1.089 120.353 119.300 -0.060 0.000 2.462 63 C HA 0.120 4.580 4.460 -0.000 0.000 0.278 63 C C 2.536 177.449 174.990 -0.128 0.000 1.253 63 C CA 1.215 60.189 59.018 -0.073 0.000 1.713 63 C CB -0.893 26.816 27.740 -0.052 0.000 2.049 63 C HN 0.434 nan 8.230 nan 0.000 0.477 64 R N 1.504 121.919 120.500 -0.141 0.000 2.112 64 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 64 R C 1.980 177.946 176.300 -0.556 0.000 1.137 64 R CA 2.481 58.425 56.100 -0.260 0.000 0.944 64 R CB -0.634 29.575 30.300 -0.152 0.000 0.857 64 R HN 0.606 nan 8.270 nan 0.000 0.435 65 N N -0.642 117.854 118.700 -0.340 0.000 2.021 65 N HA -0.199 4.541 4.740 -0.000 0.000 0.198 65 N C 1.564 176.952 175.510 -0.204 0.000 1.041 65 N CA 2.100 55.005 53.050 -0.241 0.000 0.862 65 N CB -0.275 38.165 38.487 -0.078 0.000 1.048 65 N HN 0.092 nan 8.380 nan 0.000 0.427 66 V N 0.046 119.875 119.914 -0.143 0.000 2.626 66 V HA -0.189 3.931 4.120 -0.000 0.000 0.252 66 V C 2.274 178.314 176.094 -0.090 0.000 1.067 66 V CA 2.003 64.253 62.300 -0.083 0.000 1.081 66 V CB -0.994 30.795 31.823 -0.055 0.000 0.686 66 V HN 0.733 nan 8.190 nan 0.000 0.468 67 T N -2.919 111.537 114.554 -0.164 0.000 2.951 67 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 67 T C 1.578 176.266 174.700 -0.021 0.000 1.073 67 T CA 1.584 63.626 62.100 -0.097 0.000 1.134 67 T CB -0.552 68.262 68.868 -0.090 0.000 0.884 67 T HN 0.675 nan 8.240 nan 0.000 0.479 68 H N 0.187 119.259 119.070 0.004 0.000 2.395 68 H HA 0.178 4.734 4.556 -0.000 0.000 0.299 68 H C 2.175 177.506 175.328 0.004 0.000 1.070 68 H CA 0.951 57.001 56.048 0.004 0.000 1.356 68 H CB -0.084 29.680 29.762 0.003 0.000 1.401 68 H HN 0.187 nan 8.280 nan 0.000 0.524 69 L N 0.880 122.163 121.223 0.100 0.000 2.046 69 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 69 L C 1.985 178.879 176.870 0.040 0.000 1.077 69 L CA 1.313 56.187 54.840 0.056 0.000 0.747 69 L CB -0.588 41.488 42.059 0.029 0.000 0.896 69 L HN 0.256 nan 8.230 nan 0.000 0.432 70 L N -0.875 120.366 121.223 0.030 0.000 1.989 70 L HA -0.268 4.071 4.340 -0.000 0.000 0.211 70 L C 2.788 179.679 176.870 0.035 0.000 1.071 70 L CA 1.454 56.309 54.840 0.025 0.000 0.749 70 L CB -0.675 41.395 42.059 0.017 0.000 0.890 70 L HN 0.378 nan 8.230 nan 0.000 0.431 71 Q N -0.221 119.609 119.800 0.050 0.000 2.112 71 Q HA -0.297 4.043 4.340 -0.000 0.000 0.206 71 Q C 2.110 178.134 176.000 0.040 0.000 0.987 71 Q CA 1.906 57.739 55.803 0.050 0.000 0.858 71 Q CB -0.474 28.302 28.738 0.064 0.000 0.905 71 Q HN 0.657 nan 8.270 nan 0.000 0.420 72 Q N 0.262 120.087 119.800 0.041 0.000 2.020 72 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 72 Q C 2.081 178.094 176.000 0.021 0.000 0.982 72 Q CA 1.033 56.853 55.803 0.028 0.000 0.838 72 Q CB -0.034 28.721 28.738 0.027 0.000 0.899 72 Q HN 0.355 nan 8.270 nan 0.000 0.423 73 E N 0.844 121.057 120.200 0.020 0.000 2.077 73 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 73 E C 2.205 178.814 176.600 0.014 0.000 0.989 73 E CA 0.738 57.145 56.400 0.012 0.000 0.800 73 E CB -0.235 29.471 29.700 0.010 0.000 0.746 73 E HN 0.373 nan 8.360 nan 0.000 0.452 74 L N 0.793 122.031 121.223 0.025 0.000 2.021 74 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 74 L C 2.602 179.495 176.870 0.037 0.000 1.074 74 L CA 1.745 56.607 54.840 0.035 0.000 0.760 74 L CB -0.896 41.187 42.059 0.040 0.000 0.889 74 L HN 0.155 nan 8.230 nan 0.000 0.433 75 T N -1.102 113.470 114.554 0.030 0.000 2.720 75 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 75 T C 1.777 176.488 174.700 0.019 0.000 1.037 75 T CA 1.234 63.351 62.100 0.028 0.000 1.144 75 T CB -0.144 68.737 68.868 0.021 0.000 0.864 75 T HN 0.309 nan 8.240 nan 0.000 0.444 76 E N 1.329 121.533 120.200 0.007 0.000 2.085 76 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 76 E C 2.564 179.146 176.600 -0.030 0.000 0.994 76 E CA 1.259 57.653 56.400 -0.010 0.000 0.801 76 E CB -0.686 29.004 29.700 -0.016 0.000 0.743 76 E HN 0.525 nan 8.360 nan 0.000 0.453 77 A N 1.499 124.304 122.820 -0.025 0.000 1.865 77 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 77 A C 2.233 179.817 177.584 -0.000 0.000 1.191 77 A CA 2.087 54.090 52.037 -0.056 0.000 0.623 77 A CB -0.769 18.234 19.000 0.006 0.000 0.826 77 A HN 0.312 nan 8.150 nan 0.000 0.444 78 Q N -0.267 119.586 119.800 0.088 0.000 2.077 78 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 78 Q C 2.085 178.146 176.000 0.102 0.000 0.989 78 Q CA 2.252 58.140 55.803 0.142 0.000 0.853 78 Q CB -0.186 28.609 28.738 0.094 0.000 0.907 78 Q HN 0.703 nan 8.270 nan 0.000 0.418 79 K N -0.602 119.822 120.400 0.040 0.000 2.063 79 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 79 K C 2.066 178.664 176.600 -0.003 0.000 1.048 79 K CA 1.089 57.388 56.287 0.020 0.000 0.928 79 K CB -0.488 32.014 32.500 0.002 0.000 0.713 79 K HN 0.407 nan 8.250 nan 0.000 0.442 80 G N 1.225 109.984 108.800 -0.069 0.000 2.553 80 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 80 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 80 G C 1.233 176.047 174.900 -0.144 0.000 1.195 80 G CA 1.093 46.086 45.100 -0.178 0.000 0.779 80 G HN 0.161 nan 8.290 nan 0.000 0.577 81 F N 0.922 120.875 119.950 0.004 0.000 2.325 81 F HA 0.068 4.595 4.527 -0.000 0.000 0.299 81 F C 3.041 178.844 175.800 0.005 0.000 1.090 81 F CA 1.192 59.194 58.000 0.005 0.000 1.392 81 F CB -0.338 38.665 39.000 0.004 0.000 1.053 81 F HN 0.200 nan 8.300 nan 0.000 0.521 82 Q N -0.167 119.742 119.800 0.183 0.000 2.123 82 Q HA -0.171 4.169 4.340 -0.000 0.000 0.199 82 Q C 1.722 177.767 176.000 0.075 0.000 0.966 82 Q CA 1.413 57.281 55.803 0.109 0.000 0.845 82 Q CB -0.188 28.596 28.738 0.076 0.000 0.907 82 Q HN 0.244 nan 8.270 nan 0.000 0.439 83 D N -0.117 120.315 120.400 0.055 0.000 2.104 83 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 83 D C 1.835 178.162 176.300 0.045 0.000 0.994 83 D CA 0.958 54.978 54.000 0.033 0.000 0.830 83 D CB -0.130 40.675 40.800 0.009 0.000 0.959 83 D HN 0.014 nan 8.370 nan 0.000 0.452 84 V N 0.484 120.437 119.914 0.065 0.000 2.358 84 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 84 V C 2.373 178.516 176.094 0.082 0.000 1.047 84 V CA 1.572 63.917 62.300 0.076 0.000 1.035 84 V CB -0.318 31.574 31.823 0.115 0.000 0.658 84 V HN 0.221 nan 8.190 nan 0.000 0.452 85 E N -0.150 120.108 120.200 0.097 0.000 2.058 85 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 85 E C 2.273 178.904 176.600 0.051 0.000 0.997 85 E CA 1.433 57.875 56.400 0.070 0.000 0.801 85 E CB -0.232 29.506 29.700 0.064 0.000 0.746 85 E HN 0.586 nan 8.360 nan 0.000 0.450 86 A N 1.095 123.943 122.820 0.046 0.000 1.849 86 A HA -0.328 3.992 4.320 -0.000 0.000 0.217 86 A C 2.058 179.667 177.584 0.041 0.000 1.202 86 A CA 2.138 54.197 52.037 0.036 0.000 0.629 86 A CB -0.920 18.098 19.000 0.030 0.000 0.834 86 A HN 0.347 nan 8.150 nan 0.000 0.447 87 Q N -0.790 119.034 119.800 0.041 0.000 2.133 87 Q HA -0.229 4.111 4.340 -0.000 0.000 0.208 87 Q C 2.360 178.388 176.000 0.046 0.000 0.991 87 Q CA 1.710 57.538 55.803 0.042 0.000 0.867 87 Q CB -0.476 28.283 28.738 0.035 0.000 0.911 87 Q HN 0.723 nan 8.270 nan 0.000 0.417 88 A N 0.982 123.829 122.820 0.046 0.000 1.898 88 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 88 A C 2.341 179.953 177.584 0.048 0.000 1.181 88 A CA 1.342 53.405 52.037 0.043 0.000 0.620 88 A CB -0.777 18.248 19.000 0.042 0.000 0.819 88 A HN 0.400 nan 8.150 nan 0.000 0.442 89 A N -0.698 122.152 122.820 0.050 0.000 1.873 89 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 89 A C 2.330 179.973 177.584 0.098 0.000 1.193 89 A CA 2.571 54.642 52.037 0.058 0.000 0.629 89 A CB -1.474 17.551 19.000 0.041 0.000 0.826 89 A HN 0.427 nan 8.150 nan 0.000 0.447 90 T N -0.864 113.754 114.554 0.107 0.000 2.569 90 T HA -0.259 4.091 4.350 -0.000 0.000 0.263 90 T C 1.998 176.800 174.700 0.169 0.000 1.074 90 T CA 1.751 63.969 62.100 0.196 0.000 1.176 90 T CB -1.063 67.884 68.868 0.133 0.000 0.863 90 T HN 0.705 nan 8.240 nan 0.000 0.410 91 C N 1.731 121.076 119.300 0.074 0.000 2.392 91 C HA -0.216 4.244 4.460 -0.000 0.000 0.276 91 C C 2.585 177.572 174.990 -0.004 0.000 1.212 91 C CA 1.780 60.807 59.018 0.016 0.000 1.791 91 C CB -1.789 25.961 27.740 0.017 0.000 2.063 91 C HN 0.709 nan 8.230 nan 0.000 0.481 92 N N -0.994 117.726 118.700 0.034 0.000 2.309 92 N HA -0.166 4.574 4.740 -0.000 0.000 0.182 92 N C 1.711 177.246 175.510 0.042 0.000 1.018 92 N CA 1.684 54.753 53.050 0.030 0.000 0.876 92 N CB -0.285 38.227 38.487 0.043 0.000 0.972 92 N HN 0.927 nan 8.380 nan 0.000 0.434 93 H N -1.654 117.419 119.070 0.005 0.000 2.317 93 H HA 0.136 4.692 4.556 -0.000 0.000 0.304 93 H C 1.833 177.163 175.328 0.004 0.000 1.067 93 H CA 1.759 57.809 56.048 0.004 0.000 1.352 93 H CB -0.767 28.998 29.762 0.004 0.000 1.398 93 H HN -0.101 nan 8.280 nan 0.000 0.510 94 T N 1.256 115.294 114.554 -0.860 0.000 2.685 94 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 94 T C 1.086 175.618 174.700 -0.280 0.000 1.034 94 T CA 1.334 63.050 62.100 -0.641 0.000 1.149 94 T CB -0.482 68.182 68.868 -0.340 0.000 0.860 94 T HN 0.127 nan 8.240 nan 0.000 0.449 101 S N 0.322 116.019 115.700 -0.004 0.000 2.392 101 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 101 S C 1.879 176.476 174.600 -0.005 0.000 1.041 101 S CA 2.005 60.202 58.200 -0.004 0.000 1.100 101 S CB -0.606 62.590 63.200 -0.007 0.000 1.029 101 S HN 0.810 nan 8.310 nan 0.000 0.424 102 L N 2.072 123.291 121.223 -0.007 0.000 2.026 102 L HA -0.299 4.041 4.340 -0.000 0.000 0.231 102 L C 1.764 178.632 176.870 -0.004 0.000 1.095 102 L CA 2.346 57.182 54.840 -0.006 0.000 0.810 102 L CB -0.966 41.088 42.059 -0.007 0.000 0.909 102 L HN 0.222 nan 8.230 nan 0.000 0.444 103 D N -0.603 119.795 120.400 -0.003 0.000 2.104 103 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 103 D C 2.201 178.501 176.300 -0.001 0.000 0.994 103 D CA 1.675 55.674 54.000 -0.002 0.000 0.830 103 D CB -0.507 40.292 40.800 -0.001 0.000 0.959 103 D HN 0.548 nan 8.370 nan 0.000 0.452 104 A N 0.575 123.394 122.820 -0.001 0.000 1.917 104 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 104 A C 2.151 179.735 177.584 -0.001 0.000 1.182 104 A CA 2.168 54.205 52.037 -0.000 0.000 0.633 104 A CB -0.641 18.359 19.000 0.001 0.000 0.819 104 A HN 0.223 nan 8.150 nan 0.000 0.448 105 E N 0.103 120.302 120.200 -0.002 0.000 2.047 105 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 105 E C 1.947 178.546 176.600 -0.002 0.000 0.987 105 E CA 1.704 58.102 56.400 -0.002 0.000 0.799 105 E CB -0.235 29.463 29.700 -0.003 0.000 0.752 105 E HN 0.587 nan 8.360 nan 0.000 0.449 106 K N -0.130 120.269 120.400 -0.002 0.000 2.113 106 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 106 K C 2.108 178.707 176.600 -0.002 0.000 1.047 106 K CA 1.294 57.580 56.287 -0.002 0.000 0.928 106 K CB -0.263 32.236 32.500 -0.002 0.000 0.716 106 K HN 0.226 nan 8.250 nan 0.000 0.446 107 A N 1.283 124.102 122.820 -0.001 0.000 1.969 107 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 107 A C 1.978 179.561 177.584 -0.001 0.000 1.169 107 A CA 1.208 53.244 52.037 -0.001 0.000 0.635 107 A CB -0.264 18.736 19.000 -0.000 0.000 0.810 107 A HN 0.348 nan 8.150 nan 0.000 0.445 108 Q N -0.557 119.242 119.800 -0.001 0.000 2.008 108 Q HA 0.084 4.424 4.340 -0.000 0.000 0.196 108 Q C 2.262 178.261 176.000 -0.002 0.000 0.973 108 Q CA 0.945 56.748 55.803 -0.002 0.000 0.826 108 Q CB -0.748 27.989 28.738 -0.001 0.000 0.894 108 Q HN 0.502 nan 8.270 nan 0.000 0.439 109 G N 1.527 110.326 108.800 -0.002 0.000 2.599 109 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.219 109 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.219 109 G C 1.373 176.271 174.900 -0.003 0.000 1.193 109 G CA 1.329 46.428 45.100 -0.003 0.000 0.778 109 G HN 0.374 nan 8.290 nan 0.000 0.589 110 Q N 0.193 119.991 119.800 -0.003 0.000 2.047 110 Q HA -0.274 4.066 4.340 -0.000 0.000 0.211 110 Q C 2.516 178.515 176.000 -0.003 0.000 1.005 110 Q CA 2.390 58.191 55.803 -0.003 0.000 0.866 110 Q CB -0.303 28.433 28.738 -0.002 0.000 0.938 110 Q HN 0.572 nan 8.270 nan 0.000 0.414 111 K N -0.040 120.358 120.400 -0.003 0.000 1.991 111 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 111 K C 2.125 178.723 176.600 -0.004 0.000 1.045 111 K CA 1.454 57.740 56.287 -0.003 0.000 0.937 111 K CB -0.010 32.488 32.500 -0.002 0.000 0.720 111 K HN -0.019 nan 8.250 nan 0.000 0.438 112 K N 0.897 121.295 120.400 -0.004 0.000 2.015 112 K HA -0.149 4.171 4.320 -0.000 0.000 0.216 112 K C 2.049 178.646 176.600 -0.006 0.000 1.052 112 K CA 1.479 57.763 56.287 -0.005 0.000 0.937 112 K CB -0.921 31.577 32.500 -0.004 0.000 0.719 112 K HN -0.019 nan 8.250 nan 0.000 0.446 113 V N 1.205 121.116 119.914 -0.006 0.000 2.277 113 V HA -0.355 3.765 4.120 -0.000 0.000 0.253 113 V C 2.303 178.392 176.094 -0.008 0.000 1.067 113 V CA 2.177 64.472 62.300 -0.007 0.000 1.047 113 V CB -0.379 31.441 31.823 -0.006 0.000 0.649 113 V HN 0.427 nan 8.190 nan 0.000 0.447 114 E N -0.678 119.518 120.200 -0.007 0.000 2.031 114 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 114 E C 2.174 178.768 176.600 -0.011 0.000 0.994 114 E CA 1.613 58.008 56.400 -0.008 0.000 0.800 114 E CB -0.109 29.588 29.700 -0.006 0.000 0.752 114 E HN 0.702 nan 8.360 nan 0.000 0.447 115 E N 0.357 120.551 120.200 -0.009 0.000 2.063 115 E HA -0.266 4.084 4.350 -0.000 0.000 0.221 115 E C 2.120 178.711 176.600 -0.015 0.000 1.052 115 E CA 2.123 58.517 56.400 -0.011 0.000 0.891 115 E CB -0.226 29.469 29.700 -0.008 0.000 0.792 115 E HN 0.228 nan 8.360 nan 0.000 0.482 116 L N 0.224 121.439 121.223 -0.014 0.000 2.079 116 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 116 L C 2.514 179.370 176.870 -0.023 0.000 1.081 116 L CA 1.348 56.178 54.840 -0.017 0.000 0.752 116 L CB -0.547 41.503 42.059 -0.014 0.000 0.896 116 L HN 0.265 nan 8.230 nan 0.000 0.433 117 E N 0.107 120.294 120.200 -0.021 0.000 2.265 117 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 117 E C 2.174 178.751 176.600 -0.038 0.000 0.996 117 E CA 0.851 57.235 56.400 -0.026 0.000 0.832 117 E CB -0.125 29.563 29.700 -0.020 0.000 0.756 117 E HN 0.580 nan 8.360 nan 0.000 0.491 118 G N 0.771 109.550 108.800 -0.034 0.000 2.396 118 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.214 118 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.214 118 G C 1.298 176.165 174.900 -0.055 0.000 1.166 118 G CA 0.240 45.315 45.100 -0.042 0.000 0.793 118 G HN 0.163 nan 8.290 nan 0.000 0.533 119 E N -0.239 119.936 120.200 -0.041 0.000 2.085 119 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 119 E C 2.412 178.978 176.600 -0.056 0.000 0.994 119 E CA 0.767 57.143 56.400 -0.040 0.000 0.801 119 E CB -0.129 29.555 29.700 -0.027 0.000 0.743 119 E HN 0.338 nan 8.360 nan 0.000 0.453 120 I N 0.697 121.233 120.570 -0.056 0.000 2.127 120 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 120 I C 2.342 178.391 176.117 -0.112 0.000 1.075 120 I CA 1.618 62.879 61.300 -0.065 0.000 1.334 120 I CB -0.642 37.328 38.000 -0.050 0.000 1.040 120 I HN 0.091 nan 8.210 nan 0.000 0.405 121 T N -0.393 114.072 114.554 -0.149 0.000 2.746 121 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 121 T C 1.820 176.238 174.700 -0.470 0.000 1.039 121 T CA 1.992 63.913 62.100 -0.298 0.000 1.142 121 T CB -0.627 68.085 68.868 -0.261 0.000 0.866 121 T HN 0.550 nan 8.240 nan 0.000 0.444 122 T N 1.470 115.867 114.554 -0.262 0.000 2.857 122 T HA 0.115 4.465 4.350 -0.000 0.000 0.266 122 T C 2.049 176.693 174.700 -0.094 0.000 1.048 122 T CA 0.558 62.555 62.100 -0.171 0.000 1.139 122 T CB -0.612 68.217 68.868 -0.066 0.000 0.874 122 T HN 0.234 nan 8.240 nan 0.000 0.455 123 L N 1.220 122.392 121.223 -0.084 0.000 2.046 123 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 123 L C 2.950 179.800 176.870 -0.034 0.000 1.077 123 L CA 1.158 55.973 54.840 -0.042 0.000 0.747 123 L CB -0.751 41.286 42.059 -0.035 0.000 0.896 123 L HN 0.217 nan 8.230 nan 0.000 0.432 124 N N -0.400 118.252 118.700 -0.080 0.000 2.149 124 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 124 N C 1.793 177.359 175.510 0.093 0.000 1.019 124 N CA 1.476 54.511 53.050 -0.025 0.000 0.857 124 N CB -0.227 38.225 38.487 -0.058 0.000 0.997 124 N HN 0.556 nan 8.380 nan 0.000 0.426 125 H N 0.268 119.338 119.070 0.000 0.000 2.333 125 H HA 0.068 4.624 4.556 -0.000 0.000 0.302 125 H C 1.935 177.263 175.328 0.000 0.000 1.075 125 H CA 0.669 56.717 56.048 0.000 0.000 1.348 125 H CB 0.292 30.054 29.762 0.000 0.000 1.393 125 H HN 0.117 nan 8.280 nan 0.000 0.509 126 K N 0.561 121.034 120.400 0.123 0.000 2.063 126 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 126 K C 2.129 178.757 176.600 0.047 0.000 1.048 126 K CA 0.891 57.216 56.287 0.064 0.000 0.928 126 K CB -0.194 32.328 32.500 0.036 0.000 0.713 126 K HN 0.081 nan 8.250 nan 0.000 0.442 127 L N 1.960 123.209 121.223 0.044 0.000 2.042 127 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 127 L C 2.089 178.980 176.870 0.035 0.000 1.076 127 L CA 1.747 56.606 54.840 0.032 0.000 0.749 127 L CB -0.457 41.617 42.059 0.025 0.000 0.893 127 L HN 0.154 nan 8.230 nan 0.000 0.432 128 Q N -0.721 119.109 119.800 0.051 0.000 2.050 128 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 128 Q C 1.873 177.887 176.000 0.024 0.000 0.980 128 Q CA 1.815 57.641 55.803 0.038 0.000 0.840 128 Q CB -0.257 28.507 28.738 0.044 0.000 0.898 128 Q HN 0.484 nan 8.270 nan 0.000 0.424 129 D N 0.274 120.691 120.400 0.029 0.000 2.158 129 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 129 D C 1.583 177.891 176.300 0.014 0.000 0.995 129 D CA 1.555 55.565 54.000 0.018 0.000 0.846 129 D CB -0.171 40.642 40.800 0.023 0.000 0.941 129 D HN 0.344 nan 8.370 nan 0.000 0.456 130 A N -0.111 122.718 122.820 0.016 0.000 1.911 130 A HA -0.003 4.317 4.320 -0.000 0.000 0.212 130 A C 2.340 179.930 177.584 0.010 0.000 1.189 130 A CA 0.990 53.035 52.037 0.012 0.000 0.639 130 A CB -0.355 18.652 19.000 0.012 0.000 0.839 130 A HN 0.106 nan 8.150 nan 0.000 0.449 131 S N 0.202 115.909 115.700 0.011 0.000 2.400 131 S HA -0.084 4.386 4.470 -0.000 0.000 0.232 131 S C 2.176 176.780 174.600 0.006 0.000 1.025 131 S CA 1.174 59.380 58.200 0.009 0.000 0.993 131 S CB -0.364 62.843 63.200 0.011 0.000 0.808 131 S HN 0.752 nan 8.310 nan 0.000 0.478 132 A N 1.557 124.381 122.820 0.006 0.000 1.832 132 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 132 A C 1.996 179.581 177.584 0.002 0.000 1.200 132 A CA 1.738 53.776 52.037 0.003 0.000 0.610 132 A CB -0.912 18.089 19.000 0.001 0.000 0.842 132 A HN 0.416 nan 8.150 nan 0.000 0.444 133 E N -0.279 119.923 120.200 0.003 0.000 2.219 133 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 133 E C 1.762 178.363 176.600 0.003 0.000 0.998 133 E CA 1.346 57.748 56.400 0.003 0.000 0.818 133 E CB -0.383 29.319 29.700 0.004 0.000 0.741 133 E HN 0.269 nan 8.360 nan 0.000 0.477 134 V N 0.527 120.444 119.914 0.003 0.000 2.244 134 V HA -0.235 3.885 4.120 -0.000 0.000 0.244 134 V C 2.216 178.311 176.094 0.002 0.000 1.042 134 V CA 1.966 64.268 62.300 0.003 0.000 1.006 134 V CB -0.573 31.252 31.823 0.004 0.000 0.641 134 V HN 0.243 nan 8.190 nan 0.000 0.446 135 E N 0.089 120.290 120.200 0.002 0.000 2.113 135 E HA -0.297 4.053 4.350 -0.000 0.000 0.210 135 E C 2.270 178.870 176.600 0.001 0.000 1.040 135 E CA 1.874 58.274 56.400 0.001 0.000 0.847 135 E CB -0.515 29.186 29.700 0.001 0.000 0.755 135 E HN 0.472 nan 8.360 nan 0.000 0.459 136 R N -0.086 120.415 120.500 0.000 0.000 2.113 136 R HA -0.173 4.167 4.340 -0.000 0.000 0.244 136 R C 2.476 178.776 176.300 0.000 0.000 1.142 136 R CA 1.743 57.843 56.100 0.000 0.000 0.953 136 R CB -0.255 30.045 30.300 0.000 0.000 0.860 136 R HN 0.196 nan 8.270 nan 0.000 0.438 137 L N -0.557 120.666 121.223 0.001 0.000 2.168 137 L HA 0.019 4.359 4.340 -0.000 0.000 0.203 137 L C 2.567 179.438 176.870 0.001 0.000 1.078 137 L CA 0.540 55.381 54.840 0.001 0.000 0.780 137 L CB -0.354 41.705 42.059 0.001 0.000 0.939 137 L HN 0.085 nan 8.230 nan 0.000 0.451 138 R N 0.175 120.676 120.500 0.001 0.000 2.139 138 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 138 R C 2.325 178.625 176.300 0.001 0.000 1.145 138 R CA 1.217 57.317 56.100 0.001 0.000 0.976 138 R CB -0.427 29.874 30.300 0.001 0.000 0.866 138 R HN 0.393 nan 8.270 nan 0.000 0.449 139 R N 0.946 121.447 120.500 0.000 0.000 2.082 139 R HA -0.119 4.221 4.340 -0.000 0.000 0.228 139 R C 2.227 178.527 176.300 0.000 0.000 1.140 139 R CA 1.383 57.483 56.100 0.000 0.000 0.920 139 R CB -0.279 30.021 30.300 -0.000 0.000 0.828 139 R HN 0.303 nan 8.270 nan 0.000 0.430 140 E N 0.414 120.614 120.200 0.000 0.000 2.136 140 E HA -0.293 4.057 4.350 -0.000 0.000 0.202 140 E C 1.858 178.458 176.600 0.000 0.000 1.019 140 E CA 1.542 57.942 56.400 0.000 0.000 0.819 140 E CB -0.301 29.399 29.700 0.000 0.000 0.739 140 E HN 0.352 nan 8.360 nan 0.000 0.458 141 N N 1.003 119.703 118.700 0.000 0.000 2.025 141 N HA -0.266 4.474 4.740 -0.000 0.000 0.194 141 N C 1.956 177.466 175.510 0.000 0.000 1.044 141 N CA 1.899 54.949 53.050 0.001 0.000 0.851 141 N CB -0.251 38.237 38.487 0.001 0.000 1.036 141 N HN 0.229 nan 8.380 nan 0.000 0.422 142 Q N 0.266 120.066 119.800 0.000 0.000 2.061 142 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 142 Q C 2.252 178.252 176.000 0.000 0.000 0.984 142 Q CA 1.809 57.612 55.803 0.000 0.000 0.846 142 Q CB -0.001 28.737 28.738 0.000 0.000 0.902 142 Q HN 0.251 nan 8.270 nan 0.000 0.421 143 V N 1.044 120.958 119.914 0.000 0.000 2.219 143 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 143 V C 2.383 178.477 176.094 0.000 0.000 1.053 143 V CA 2.031 64.331 62.300 0.000 0.000 1.009 143 V CB -0.573 31.250 31.823 -0.000 0.000 0.636 143 V HN 0.454 nan 8.190 nan 0.000 0.445 144 L N 0.558 121.781 121.223 0.000 0.000 2.079 144 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 144 L C 2.694 179.564 176.870 0.000 0.000 1.081 144 L CA 2.023 56.864 54.840 0.000 0.000 0.752 144 L CB -0.836 41.223 42.059 0.000 0.000 0.896 144 L HN 0.611 nan 8.230 nan 0.000 0.433 145 S N -0.972 114.728 115.700 0.000 0.000 2.423 145 S HA -0.110 4.359 4.470 -0.000 0.000 0.231 145 S C 1.895 176.495 174.600 0.000 0.000 1.014 145 S CA 0.943 59.143 58.200 0.000 0.000 0.965 145 S CB -0.347 62.853 63.200 0.000 0.000 0.785 145 S HN 0.166 nan 8.310 nan 0.000 0.495 146 V N 2.280 122.194 119.914 0.000 0.000 2.283 146 V HA -0.053 4.066 4.120 -0.000 0.000 0.243 146 V C 2.943 179.037 176.094 0.000 0.000 1.039 146 V CA 1.711 64.011 62.300 0.000 0.000 1.016 146 V CB -0.636 31.187 31.823 0.000 0.000 0.650 146 V HN 0.484 nan 8.190 nan 0.000 0.449 147 R N -0.386 120.115 120.500 0.000 0.000 2.133 147 R HA -0.197 4.143 4.340 -0.000 0.000 0.247 147 R C 2.145 178.445 176.300 0.000 0.000 1.151 147 R CA 1.931 58.031 56.100 0.000 0.000 0.971 147 R CB -0.576 29.724 30.300 0.000 0.000 0.866 147 R HN 0.472 nan 8.270 nan 0.000 0.447 148 I N 0.285 120.855 120.570 0.000 0.000 2.202 148 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 148 I C 2.675 178.792 176.117 0.000 0.000 1.091 148 I CA 1.055 62.356 61.300 0.000 0.000 1.368 148 I CB -0.507 37.493 38.000 0.000 0.000 1.058 148 I HN 0.162 nan 8.210 nan 0.000 0.410 149 A N 0.870 123.691 122.820 0.000 0.000 1.873 149 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 149 A C 1.968 179.552 177.584 0.000 0.000 1.193 149 A CA 2.406 54.443 52.037 0.000 0.000 0.629 149 A CB -0.833 18.167 19.000 0.000 0.000 0.826 149 A HN 0.349 nan 8.150 nan 0.000 0.447 150 D N -0.204 120.196 120.400 0.000 0.000 2.127 150 D HA -0.113 4.527 4.640 -0.000 0.000 0.190 150 D C 1.274 177.574 176.300 0.000 0.000 1.000 150 D CA 1.275 55.275 54.000 0.000 0.000 0.839 150 D CB -0.121 40.679 40.800 0.000 0.000 0.955 150 D HN 0.431 nan 8.370 nan 0.000 0.446 151 K N 0.000 120.400 120.400 0.000 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 151 K CA 0.000 56.287 56.287 0.000 0.000 0.838 151 K CB 0.000 32.500 32.500 0.000 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543