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 2hjf_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.595 174.600 -0.009 0.000 1.055 22 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 22 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 23 A N 2.253 125.074 122.820 0.003 0.000 2.550 23 A HA 0.221 4.541 4.320 -0.000 0.000 0.263 23 A C 1.421 178.877 177.584 -0.214 0.000 1.065 23 A CA 0.498 52.478 52.037 -0.095 0.000 0.786 23 A CB -0.673 18.267 19.000 -0.099 0.000 0.985 23 A HN 1.361 nan 8.150 nan 0.000 0.518 24 L N 3.902 125.041 121.223 -0.139 0.000 1.976 24 L HA -0.325 4.015 4.340 -0.000 0.000 0.223 24 L C 2.458 179.234 176.870 -0.156 0.000 1.081 24 L CA 3.304 58.086 54.840 -0.097 0.000 0.784 24 L CB -1.088 40.955 42.059 -0.027 0.000 0.896 24 L HN 0.956 nan 8.230 nan 0.000 0.438 25 H N -4.053 114.898 119.070 -0.199 0.000 2.518 25 H HA -0.193 4.363 4.556 -0.000 0.000 0.294 25 H C 1.702 176.834 175.328 -0.326 0.000 1.083 25 H CA 1.705 57.555 56.048 -0.330 0.000 1.264 25 H CB -1.093 28.360 29.762 -0.514 0.000 1.370 25 H HN 0.614 nan 8.280 nan 0.000 0.560 26 W N 1.188 122.225 121.300 -0.438 0.000 2.576 26 W HA 0.171 4.831 4.660 -0.000 0.000 0.275 26 W C 2.302 178.709 176.519 -0.187 0.000 1.241 26 W CA -0.309 56.855 57.345 -0.301 0.000 1.328 26 W CB 0.277 29.505 29.460 -0.385 0.000 1.092 26 W HN 0.030 nan 8.180 nan 0.000 0.586 27 R N 0.479 121.010 120.500 0.051 0.000 2.075 27 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 27 R C 2.296 178.599 176.300 0.006 0.000 1.126 27 R CA 1.306 57.414 56.100 0.014 0.000 0.963 27 R CB -1.024 29.268 30.300 -0.013 0.000 0.858 27 R HN 0.128 nan 8.270 nan 0.000 0.435 28 A N 2.048 124.864 122.820 -0.008 0.000 1.834 28 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 28 A C 2.510 180.091 177.584 -0.006 0.000 1.203 28 A CA 1.988 54.016 52.037 -0.015 0.000 0.621 28 A CB -1.025 17.959 19.000 -0.027 0.000 0.841 28 A HN 0.382 nan 8.150 nan 0.000 0.446 29 A N -0.756 122.077 122.820 0.021 0.000 1.948 29 A HA 0.019 4.339 4.320 -0.000 0.000 0.220 29 A C 2.430 180.023 177.584 0.014 0.000 1.177 29 A CA 2.350 54.407 52.037 0.033 0.000 0.636 29 A CB -1.564 17.518 19.000 0.138 0.000 0.815 29 A HN 0.881 nan 8.150 nan 0.000 0.449 30 G N -0.582 108.239 108.800 0.035 0.000 2.511 30 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.216 30 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.216 30 G C 1.833 176.718 174.900 -0.026 0.000 1.218 30 G CA 1.969 47.068 45.100 -0.003 0.000 0.788 30 G HN 0.887 nan 8.290 nan 0.000 0.560 31 A N 1.409 124.215 122.820 -0.022 0.000 1.852 31 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 31 A C 2.909 180.467 177.584 -0.044 0.000 1.215 31 A CA 3.380 55.399 52.037 -0.030 0.000 0.641 31 A CB -1.385 17.599 19.000 -0.025 0.000 0.838 31 A HN 1.342 nan 8.150 nan 0.000 0.450 32 A N -1.602 121.189 122.820 -0.048 0.000 1.984 32 A HA -0.325 3.995 4.320 -0.000 0.000 0.224 32 A C 2.284 179.806 177.584 -0.103 0.000 1.256 32 A CA 3.169 55.162 52.037 -0.073 0.000 0.679 32 A CB -1.736 17.216 19.000 -0.080 0.000 0.829 32 A HN 0.579 nan 8.150 nan 0.000 0.483 33 T N -0.985 113.508 114.554 -0.100 0.000 2.732 33 T HA -0.056 4.294 4.350 -0.000 0.000 0.261 33 T C 1.894 176.546 174.700 -0.080 0.000 1.040 33 T CA 1.345 63.376 62.100 -0.115 0.000 1.145 33 T CB -0.556 68.254 68.868 -0.096 0.000 0.866 33 T HN 0.192 nan 8.240 nan 0.000 0.427 34 V N 1.688 121.567 119.914 -0.058 0.000 2.231 34 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 34 V C 2.471 178.541 176.094 -0.041 0.000 1.054 34 V CA 1.720 63.994 62.300 -0.044 0.000 1.015 34 V CB -0.779 31.022 31.823 -0.037 0.000 0.638 34 V HN 0.315 nan 8.190 nan 0.000 0.444 35 L N -0.695 120.502 121.223 -0.043 0.000 1.997 35 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 35 L C 2.289 179.137 176.870 -0.036 0.000 1.074 35 L CA 2.162 56.980 54.840 -0.036 0.000 0.763 35 L CB -0.571 41.467 42.059 -0.035 0.000 0.890 35 L HN 0.323 nan 8.230 nan 0.000 0.434 36 L N -1.116 120.073 121.223 -0.056 0.000 1.990 36 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 36 L C 2.400 179.251 176.870 -0.032 0.000 1.072 36 L CA 2.042 56.848 54.840 -0.057 0.000 0.755 36 L CB -0.690 41.304 42.059 -0.109 0.000 0.889 36 L HN 0.148 nan 8.230 nan 0.000 0.432 37 V N -0.332 119.563 119.914 -0.033 0.000 2.453 37 V HA -0.320 3.800 4.120 -0.000 0.000 0.252 37 V C 2.417 178.510 176.094 -0.003 0.000 1.068 37 V CA 2.127 64.419 62.300 -0.012 0.000 1.070 37 V CB -0.681 31.133 31.823 -0.014 0.000 0.664 37 V HN 0.443 nan 8.190 nan 0.000 0.461 38 I N -0.715 119.849 120.570 -0.009 0.000 2.286 38 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 38 I C 2.269 178.393 176.117 0.011 0.000 1.104 38 I CA 0.970 62.267 61.300 -0.005 0.000 1.397 38 I CB -0.347 37.646 38.000 -0.012 0.000 1.072 38 I HN 0.091 nan 8.210 nan 0.000 0.417 39 V N 0.660 120.580 119.914 0.010 0.000 2.358 39 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 39 V C 2.400 178.518 176.094 0.041 0.000 1.047 39 V CA 1.558 63.874 62.300 0.025 0.000 1.035 39 V CB -0.561 31.269 31.823 0.013 0.000 0.658 39 V HN 0.349 nan 8.190 nan 0.000 0.452 40 L N -0.690 120.549 121.223 0.026 0.000 2.013 40 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 40 L C 2.439 179.359 176.870 0.083 0.000 1.073 40 L CA 1.734 56.597 54.840 0.038 0.000 0.753 40 L CB -0.547 41.529 42.059 0.028 0.000 0.890 40 L HN 0.316 nan 8.230 nan 0.000 0.432 41 L N -0.562 120.702 121.223 0.069 0.000 1.976 41 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 41 L C 2.848 179.788 176.870 0.117 0.000 1.071 41 L CA 1.314 56.203 54.840 0.081 0.000 0.746 41 L CB -0.830 41.248 42.059 0.032 0.000 0.890 41 L HN 0.217 nan 8.230 nan 0.000 0.432 42 A N 0.259 123.132 122.820 0.090 0.000 2.024 42 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 42 A C 2.330 180.036 177.584 0.204 0.000 1.164 42 A CA 1.681 53.795 52.037 0.128 0.000 0.643 42 A CB -1.186 17.860 19.000 0.076 0.000 0.806 42 A HN 0.503 nan 8.150 nan 0.000 0.451 43 G N -0.559 108.353 108.800 0.187 0.000 2.414 43 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 43 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 43 G C 1.828 176.928 174.900 0.333 0.000 1.188 43 G CA 1.204 46.453 45.100 0.248 0.000 0.783 43 G HN 0.496 nan 8.290 nan 0.000 0.537 44 S N 0.038 115.930 115.700 0.320 0.000 2.359 44 S HA -0.219 4.251 4.470 -0.000 0.000 0.223 44 S C 1.991 176.788 174.600 0.329 0.000 1.039 44 S CA 1.540 59.953 58.200 0.356 0.000 1.042 44 S CB -0.591 62.795 63.200 0.311 0.000 0.915 44 S HN 0.487 nan 8.310 nan 0.000 0.439 45 Y N 2.109 122.504 120.300 0.158 0.000 2.097 45 Y HA -0.146 4.404 4.550 -0.000 0.000 0.282 45 Y C 1.994 177.986 175.900 0.153 0.000 1.152 45 Y CA 1.443 59.611 58.100 0.114 0.000 1.136 45 Y CB -0.466 37.985 38.460 -0.014 0.000 0.975 45 Y HN 0.137 nan 8.280 nan 0.000 0.498 46 L N -0.611 120.715 121.223 0.171 0.000 2.093 46 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 46 L C 2.777 179.663 176.870 0.026 0.000 1.085 46 L CA 0.932 55.809 54.840 0.062 0.000 0.755 46 L CB -0.960 41.188 42.059 0.149 0.000 0.904 46 L HN 0.336 nan 8.230 nan 0.000 0.435 47 A N -0.122 122.748 122.820 0.082 0.000 1.865 47 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 47 A C 2.366 179.894 177.584 -0.093 0.000 1.191 47 A CA 2.075 54.100 52.037 -0.020 0.000 0.623 47 A CB -1.003 17.954 19.000 -0.072 0.000 0.826 47 A HN 0.165 nan 8.150 nan 0.000 0.444 48 V N -0.347 119.533 119.914 -0.058 0.000 2.332 48 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 48 V C 2.507 178.522 176.094 -0.131 0.000 1.055 48 V CA 2.059 64.290 62.300 -0.116 0.000 1.038 48 V CB -0.710 31.051 31.823 -0.104 0.000 0.651 48 V HN 0.566 nan 8.190 nan 0.000 0.450 49 L N 0.424 121.562 121.223 -0.142 0.000 2.046 49 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 49 L C 2.434 179.260 176.870 -0.074 0.000 1.077 49 L CA 2.435 57.190 54.840 -0.143 0.000 0.747 49 L CB -1.240 40.692 42.059 -0.211 0.000 0.896 49 L HN 0.283 nan 8.230 nan 0.000 0.432 50 A N -1.269 121.527 122.820 -0.039 0.000 1.897 50 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 50 A C 2.108 179.693 177.584 0.001 0.000 1.181 50 A CA 1.235 53.291 52.037 0.031 0.000 0.620 50 A CB -0.362 18.695 19.000 0.096 0.000 0.821 50 A HN 0.438 nan 8.150 nan 0.000 0.443 51 E N 0.524 120.686 120.200 -0.064 0.000 2.046 51 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 51 E C 0.601 177.151 176.600 -0.083 0.000 0.982 51 E CA 0.258 56.602 56.400 -0.093 0.000 0.800 51 E CB -0.369 29.233 29.700 -0.164 0.000 0.756 51 E HN 0.461 nan 8.360 nan 0.000 0.449 52 R N 0.192 120.636 120.500 -0.094 0.000 2.537 52 R HA 0.083 4.423 4.340 -0.000 0.000 0.281 52 R C 1.087 177.355 176.300 -0.053 0.000 0.988 52 R CA 1.076 57.125 56.100 -0.085 0.000 1.077 52 R CB 0.079 30.322 30.300 -0.096 0.000 0.932 52 R HN 0.434 nan 8.270 nan 0.000 0.409 53 G N 0.968 109.740 108.800 -0.046 0.000 2.259 53 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 53 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 53 G C 0.003 174.888 174.900 -0.024 0.000 1.001 53 G CA -0.126 44.957 45.100 -0.028 0.000 0.627 53 G HN 0.827 nan 8.290 nan 0.000 0.501 54 A N 1.861 124.661 122.820 -0.033 0.000 2.316 54 A HA 0.723 5.043 4.320 -0.000 0.000 0.311 54 A C -1.802 175.759 177.584 -0.039 0.000 1.339 54 A CA -1.032 50.986 52.037 -0.032 0.000 0.960 54 A CB 0.203 19.181 19.000 -0.036 0.000 1.152 54 A HN 0.169 nan 8.150 nan 0.000 0.547 55 P HA 0.195 nan 4.420 nan 0.000 0.265 55 P C 1.196 178.475 177.300 -0.035 0.000 1.187 55 P CA 1.843 64.925 63.100 -0.030 0.000 0.766 55 P CB 0.603 32.291 31.700 -0.020 0.000 0.820 56 G N 1.351 110.126 108.800 -0.041 0.000 2.189 56 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.267 56 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.267 56 G C 0.477 175.332 174.900 -0.075 0.000 0.975 56 G CA 0.087 45.160 45.100 -0.046 0.000 0.644 56 G HN 0.873 nan 8.290 nan 0.000 0.537 57 A N -0.516 122.253 122.820 -0.086 0.000 2.407 57 A HA 0.684 5.004 4.320 -0.000 0.000 0.248 57 A C 1.075 178.571 177.584 -0.146 0.000 1.082 57 A CA 0.935 52.895 52.037 -0.128 0.000 0.785 57 A CB 0.396 19.325 19.000 -0.118 0.000 1.020 57 A HN 0.474 nan 8.150 nan 0.000 0.489 58 Q N 0.741 120.421 119.800 -0.200 0.000 2.280 58 Q HA 0.097 4.437 4.340 -0.000 0.000 0.244 58 Q C 0.132 176.018 176.000 -0.190 0.000 0.847 58 Q CA -0.261 55.435 55.803 -0.177 0.000 0.945 58 Q CB 0.232 28.862 28.738 -0.179 0.000 1.115 58 Q HN 0.609 nan 8.270 nan 0.000 0.513 59 L N 3.023 124.087 121.223 -0.264 0.000 2.974 59 L HA 0.062 4.402 4.340 -0.000 0.000 0.250 59 L C 0.841 177.574 176.870 -0.229 0.000 1.376 59 L CA 0.704 55.361 54.840 -0.304 0.000 1.170 59 L CB -0.587 41.163 42.059 -0.514 0.000 1.577 59 L HN 0.215 nan 8.230 nan 0.000 0.429 60 I N -2.355 118.107 120.570 -0.180 0.000 3.877 60 I HA 0.326 4.496 4.170 -0.000 0.000 0.332 60 I C -0.202 175.769 176.117 -0.243 0.000 1.525 60 I CA -0.089 61.096 61.300 -0.192 0.000 1.146 60 I CB -0.223 37.679 38.000 -0.163 0.000 1.137 60 I HN 0.305 nan 8.210 nan 0.000 0.424 61 T N -3.986 110.436 114.554 -0.220 0.000 2.971 61 T HA 0.416 4.765 4.350 -0.000 0.000 0.304 61 T C 0.411 175.023 174.700 -0.147 0.000 1.038 61 T CA -0.563 61.365 62.100 -0.287 0.000 1.007 61 T CB 1.225 70.005 68.868 -0.146 0.000 1.055 61 T HN 0.221 nan 8.240 nan 0.000 0.451 62 Y N 1.616 121.943 120.300 0.046 0.000 2.030 62 Y HA -0.160 4.389 4.550 -0.000 0.000 0.272 62 Y C -0.554 175.417 175.900 0.119 0.000 1.185 62 Y CA 1.706 59.859 58.100 0.088 0.000 1.120 62 Y CB -2.188 36.332 38.460 0.101 0.000 0.955 62 Y HN 0.497 nan 8.280 nan 0.000 0.495 63 P HA -0.282 nan 4.420 nan 0.000 0.212 63 P C 1.181 178.620 177.300 0.231 0.000 1.174 63 P CA 2.821 66.045 63.100 0.206 0.000 0.934 63 P CB -0.209 31.574 31.700 0.139 0.000 0.791 64 R N -0.349 120.271 120.500 0.200 0.000 2.120 64 R HA 0.008 4.348 4.340 -0.000 0.000 0.234 64 R C 2.213 178.732 176.300 0.365 0.000 1.123 64 R CA 1.549 57.822 56.100 0.287 0.000 0.975 64 R CB -1.614 28.813 30.300 0.212 0.000 0.866 64 R HN 0.049 nan 8.270 nan 0.000 0.446 65 A N 1.962 124.945 122.820 0.273 0.000 1.986 65 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 65 A C 2.161 180.021 177.584 0.461 0.000 1.171 65 A CA 1.400 53.628 52.037 0.317 0.000 0.640 65 A CB -0.412 18.723 19.000 0.225 0.000 0.811 65 A HN 0.346 nan 8.150 nan 0.000 0.451 66 L N -0.954 120.492 121.223 0.372 0.000 2.109 66 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 66 L C 2.192 179.251 176.870 0.315 0.000 1.086 66 L CA 1.913 56.941 54.840 0.315 0.000 0.760 66 L CB -0.718 41.497 42.059 0.260 0.000 0.910 66 L HN 0.738 nan 8.230 nan 0.000 0.437 67 W N -1.089 120.330 121.300 0.198 0.000 2.519 67 W HA -0.215 4.445 4.660 -0.000 0.000 0.266 67 W C 1.958 178.594 176.519 0.194 0.000 1.253 67 W CA 0.691 58.135 57.345 0.164 0.000 1.274 67 W CB -0.633 28.918 29.460 0.151 0.000 1.114 67 W HN 0.462 nan 8.180 nan 0.000 0.596 68 W N 3.099 124.367 121.300 -0.054 0.000 2.379 68 W HA -0.208 4.452 4.660 -0.000 0.000 0.307 68 W C 2.780 179.198 176.519 -0.168 0.000 1.200 68 W CA 3.604 60.850 57.345 -0.164 0.000 1.297 68 W CB -0.753 28.709 29.460 0.004 0.000 1.140 68 W HN -0.088 nan 8.180 nan 0.000 0.507 69 S N -0.158 115.354 115.700 -0.314 0.000 2.383 69 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 69 S C 1.862 176.198 174.600 -0.439 0.000 1.026 69 S CA 1.395 59.236 58.200 -0.599 0.000 0.981 69 S CB -1.062 62.063 63.200 -0.126 0.000 0.818 69 S HN 0.142 nan 8.310 nan 0.000 0.472 70 V N 3.554 123.303 119.914 -0.276 0.000 2.358 70 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 70 V C 2.908 178.782 176.094 -0.367 0.000 1.047 70 V CA 2.142 64.316 62.300 -0.209 0.000 1.035 70 V CB -0.774 31.030 31.823 -0.032 0.000 0.658 70 V HN 0.810 nan 8.190 nan 0.000 0.452 71 E N -0.826 118.985 120.200 -0.648 0.000 2.204 71 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 71 E C 1.945 178.228 176.600 -0.528 0.000 0.989 71 E CA 1.729 57.724 56.400 -0.674 0.000 0.824 71 E CB -0.479 28.674 29.700 -0.912 0.000 0.756 71 E HN 0.503 nan 8.360 nan 0.000 0.477 72 T N 0.747 114.935 114.554 -0.610 0.000 2.851 72 T HA 0.052 4.402 4.350 -0.000 0.000 0.262 72 T C 1.998 176.488 174.700 -0.350 0.000 1.043 72 T CA 1.121 62.898 62.100 -0.539 0.000 1.140 72 T CB -0.164 68.191 68.868 -0.855 0.000 0.872 72 T HN 0.392 nan 8.240 nan 0.000 0.446 73 A N 1.946 124.588 122.820 -0.297 0.000 1.877 73 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 73 A C 2.456 179.992 177.584 -0.081 0.000 1.186 73 A CA 2.078 54.041 52.037 -0.123 0.000 0.620 73 A CB -1.270 17.709 19.000 -0.036 0.000 0.822 73 A HN 0.583 nan 8.150 nan 0.000 0.443 74 T N -2.013 112.452 114.554 -0.149 0.000 3.308 74 T HA 0.098 4.448 4.350 -0.000 0.000 0.255 74 T C 0.993 175.518 174.700 -0.292 0.000 1.162 74 T CA 1.619 63.552 62.100 -0.278 0.000 1.031 74 T CB -1.436 67.269 68.868 -0.273 0.000 0.973 74 T HN 1.559 nan 8.240 nan 0.000 0.544 75 T N -2.384 112.027 114.554 -0.239 0.000 7.714 75 T HA -0.282 4.068 4.350 -0.000 0.000 0.312 75 T C 1.051 175.603 174.700 -0.247 0.000 1.937 75 T CA 0.909 62.879 62.100 -0.216 0.000 2.886 75 T CB -2.681 66.087 68.868 -0.168 0.000 2.426 75 T HN 0.406 nan 8.240 nan 0.000 1.226 76 V N 1.608 121.330 119.914 -0.320 0.000 2.231 76 V HA 0.342 4.462 4.120 -0.000 0.000 0.240 76 V C 2.307 178.145 176.094 -0.427 0.000 1.039 76 V CA 1.729 63.790 62.300 -0.399 0.000 0.998 76 V CB -1.431 30.073 31.823 -0.531 0.000 0.639 76 V HN 1.931 nan 8.190 nan 0.000 0.451 77 G N -0.584 107.931 108.800 -0.475 0.000 2.330 77 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.239 77 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.239 77 G C -0.097 174.692 174.900 -0.186 0.000 0.818 77 G CA 0.615 45.542 45.100 -0.289 0.000 1.189 77 G HN 0.523 nan 8.290 nan 0.000 0.337 78 Y N 0.302 120.628 120.300 0.044 0.000 2.571 78 Y HA 0.228 4.778 4.550 -0.000 0.000 0.294 78 Y C 2.508 178.489 175.900 0.134 0.000 1.141 78 Y CA 1.003 59.163 58.100 0.100 0.000 1.308 78 Y CB 0.222 38.776 38.460 0.158 0.000 1.002 78 Y HN 1.495 nan 8.280 nan 0.000 0.551 79 G N 0.423 109.414 108.800 0.319 0.000 2.141 79 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.242 79 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.242 79 G C 0.658 175.822 174.900 0.440 0.000 0.982 79 G CA 0.555 45.872 45.100 0.362 0.000 0.662 79 G HN 0.515 nan 8.290 nan 0.000 0.527 80 D N -0.201 120.429 120.400 0.383 0.000 2.224 80 D HA 0.159 4.799 4.640 -0.000 0.000 0.205 80 D C 1.087 177.518 176.300 0.218 0.000 0.965 80 D CA 1.043 55.218 54.000 0.292 0.000 0.852 80 D CB 0.146 41.147 40.800 0.335 0.000 0.947 80 D HN 0.561 nan 8.370 nan 0.000 0.494 81 L N -0.485 120.907 121.223 0.281 0.000 2.513 81 L HA 0.498 4.838 4.340 -0.000 0.000 0.261 81 L C -1.655 175.322 176.870 0.179 0.000 0.945 81 L CA -1.399 53.489 54.840 0.080 0.000 0.848 81 L CB 2.165 44.320 42.059 0.160 0.000 1.334 81 L HN 0.053 nan 8.230 nan 0.000 0.407 82 Y N 1.502 121.794 120.300 -0.013 0.000 2.565 82 Y HA 0.682 5.232 4.550 -0.000 0.000 0.330 82 Y C -3.050 172.754 175.900 -0.160 0.000 1.150 82 Y CA -2.457 55.641 58.100 -0.004 0.000 1.055 82 Y CB 0.682 39.217 38.460 0.125 0.000 1.337 82 Y HN 0.285 nan 8.280 nan 0.000 0.457 83 P HA 0.142 nan 4.420 nan 0.000 0.269 83 P C 0.332 177.659 177.300 0.045 0.000 1.209 83 P CA -0.051 62.979 63.100 -0.115 0.000 0.776 83 P CB 2.237 33.896 31.700 -0.069 0.000 0.876 84 V N -0.917 118.990 119.914 -0.013 0.000 3.398 84 V HA 0.194 4.314 4.120 -0.000 0.000 0.298 84 V C 0.559 176.654 176.094 0.001 0.000 1.496 84 V CA 0.487 62.806 62.300 0.032 0.000 1.044 84 V CB -0.286 31.550 31.823 0.021 0.000 0.880 84 V HN 0.651 nan 8.190 nan 0.000 0.443 85 T N -1.801 112.745 114.554 -0.014 0.000 2.943 85 T HA 0.570 4.920 4.350 -0.000 0.000 0.284 85 T C 0.828 175.505 174.700 -0.038 0.000 1.015 85 T CA 0.111 62.201 62.100 -0.017 0.000 1.042 85 T CB 2.277 71.153 68.868 0.014 0.000 1.055 85 T HN 0.239 nan 8.240 nan 0.000 0.500 86 L N 0.208 121.359 121.223 -0.121 0.000 2.046 86 L HA 0.176 4.516 4.340 -0.000 0.000 0.208 86 L C 2.029 178.743 176.870 -0.260 0.000 1.077 86 L CA 1.321 56.007 54.840 -0.256 0.000 0.747 86 L CB -1.335 40.459 42.059 -0.441 0.000 0.896 86 L HN 0.848 nan 8.230 nan 0.000 0.432 87 W N -0.080 121.227 121.300 0.011 0.000 2.418 87 W HA 0.079 4.739 4.660 -0.000 0.000 0.292 87 W C 2.451 178.983 176.519 0.022 0.000 1.213 87 W CA 0.707 58.063 57.345 0.018 0.000 1.283 87 W CB -0.680 28.786 29.460 0.009 0.000 1.119 87 W HN 0.310 nan 8.180 nan 0.000 0.542 88 G N 0.762 109.674 108.800 0.186 0.000 2.459 88 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 88 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 88 G C 1.458 176.432 174.900 0.124 0.000 1.183 88 G CA 1.061 46.215 45.100 0.089 0.000 0.776 88 G HN 0.161 nan 8.290 nan 0.000 0.552 89 R N -0.719 119.839 120.500 0.096 0.000 2.091 89 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 89 R C 2.754 179.139 176.300 0.142 0.000 1.136 89 R CA 1.316 57.486 56.100 0.118 0.000 0.959 89 R CB -0.790 29.541 30.300 0.051 0.000 0.856 89 R HN 0.393 nan 8.270 nan 0.000 0.437 90 C N -0.147 119.229 119.300 0.127 0.000 2.393 90 C HA -0.137 4.323 4.460 -0.000 0.000 0.276 90 C C 2.660 177.772 174.990 0.203 0.000 1.215 90 C CA 0.855 59.969 59.018 0.160 0.000 1.743 90 C CB -0.775 27.113 27.740 0.248 0.000 2.044 90 C HN 0.337 nan 8.230 nan 0.000 0.464 91 V N 1.379 121.443 119.914 0.250 0.000 2.324 91 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 91 V C 2.654 178.919 176.094 0.285 0.000 1.060 91 V CA 2.302 64.759 62.300 0.261 0.000 1.042 91 V CB -1.352 30.647 31.823 0.293 0.000 0.650 91 V HN 0.655 nan 8.190 nan 0.000 0.450 92 A N -0.041 122.994 122.820 0.359 0.000 1.865 92 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 92 A C 2.397 180.067 177.584 0.144 0.000 1.191 92 A CA 2.276 54.521 52.037 0.347 0.000 0.623 92 A CB -0.826 18.428 19.000 0.423 0.000 0.826 92 A HN 0.353 nan 8.150 nan 0.000 0.444 93 V N -0.455 119.536 119.914 0.128 0.000 2.332 93 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 93 V C 2.520 178.651 176.094 0.061 0.000 1.055 93 V CA 2.067 64.411 62.300 0.075 0.000 1.038 93 V CB -0.876 30.988 31.823 0.068 0.000 0.651 93 V HN 0.369 nan 8.190 nan 0.000 0.450 94 V N -0.792 119.173 119.914 0.084 0.000 2.379 94 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 94 V C 2.394 178.511 176.094 0.038 0.000 1.044 94 V CA 1.625 63.965 62.300 0.066 0.000 1.036 94 V CB -0.022 31.854 31.823 0.088 0.000 0.664 94 V HN 0.391 nan 8.190 nan 0.000 0.453 95 V N -0.384 119.548 119.914 0.031 0.000 2.295 95 V HA -0.339 3.781 4.120 -0.000 0.000 0.246 95 V C 2.383 178.441 176.094 -0.059 0.000 1.049 95 V CA 2.464 64.742 62.300 -0.037 0.000 1.024 95 V CB -0.459 31.282 31.823 -0.138 0.000 0.648 95 V HN 0.465 nan 8.190 nan 0.000 0.447 96 M N -0.841 118.723 119.600 -0.059 0.000 2.073 96 M HA -0.213 4.267 4.480 -0.000 0.000 0.258 96 M C 2.153 178.444 176.300 -0.016 0.000 1.070 96 M CA 1.991 57.259 55.300 -0.055 0.000 1.103 96 M CB -0.682 31.897 32.600 -0.034 0.000 1.321 96 M HN 0.237 nan 8.290 nan 0.000 0.405 97 V N 0.236 120.151 119.914 0.002 0.000 2.343 97 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 97 V C 2.617 178.722 176.094 0.018 0.000 1.051 97 V CA 1.962 64.270 62.300 0.013 0.000 1.036 97 V CB -1.324 30.510 31.823 0.018 0.000 0.654 97 V HN 0.540 nan 8.190 nan 0.000 0.451 98 A N 0.600 123.428 122.820 0.013 0.000 1.873 98 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 98 A C 2.445 180.043 177.584 0.023 0.000 1.186 98 A CA 1.924 53.965 52.037 0.008 0.000 0.616 98 A CB -1.353 17.647 19.000 -0.000 0.000 0.823 98 A HN 0.504 nan 8.150 nan 0.000 0.442 99 G N 0.262 109.086 108.800 0.041 0.000 2.514 99 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 99 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 99 G C 1.501 176.543 174.900 0.236 0.000 1.198 99 G CA 1.339 46.524 45.100 0.140 0.000 0.780 99 G HN 0.466 nan 8.290 nan 0.000 0.565 100 I N 0.343 120.988 120.570 0.124 0.000 2.036 100 I HA -0.216 3.954 4.170 -0.000 0.000 0.231 100 I C 2.991 179.185 176.117 0.128 0.000 1.044 100 I CA 1.919 63.292 61.300 0.120 0.000 1.315 100 I CB -1.053 36.972 38.000 0.043 0.000 1.051 100 I HN 0.152 nan 8.210 nan 0.000 0.391 101 T N 0.659 115.251 114.554 0.063 0.000 2.634 101 T HA -0.329 4.021 4.350 -0.000 0.000 0.256 101 T C 1.984 176.701 174.700 0.028 0.000 1.131 101 T CA 2.408 64.530 62.100 0.037 0.000 1.149 101 T CB -0.667 68.210 68.868 0.015 0.000 0.849 101 T HN 0.359 nan 8.240 nan 0.000 0.457 102 S N 0.953 116.650 115.700 -0.005 0.000 2.414 102 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 102 S C 1.686 176.226 174.600 -0.100 0.000 1.041 102 S CA 1.831 59.968 58.200 -0.105 0.000 1.114 102 S CB -0.905 62.148 63.200 -0.246 0.000 1.064 102 S HN 0.481 nan 8.310 nan 0.000 0.420 103 F N 1.806 121.753 119.950 -0.005 0.000 2.147 103 F HA -0.139 4.388 4.527 -0.000 0.000 0.301 103 F C 2.663 178.467 175.800 0.007 0.000 1.084 103 F CA 1.083 59.085 58.000 0.003 0.000 1.268 103 F CB -1.062 37.936 39.000 -0.003 0.000 1.009 103 F HN 0.362 nan 8.300 nan 0.000 0.486 104 G N -0.461 108.444 108.800 0.175 0.000 2.443 104 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 104 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 104 G C 1.646 176.577 174.900 0.051 0.000 1.131 104 G CA 0.668 45.826 45.100 0.098 0.000 0.775 104 G HN 0.398 nan 8.290 nan 0.000 0.547 105 L N 0.261 121.500 121.223 0.025 0.000 2.072 105 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 105 L C 2.868 179.733 176.870 -0.009 0.000 1.079 105 L CA 0.732 55.568 54.840 -0.007 0.000 0.752 105 L CB -0.121 41.922 42.059 -0.026 0.000 0.906 105 L HN 0.067 nan 8.230 nan 0.000 0.436 106 V N -0.203 119.716 119.914 0.009 0.000 2.287 106 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 106 V C 2.534 178.655 176.094 0.045 0.000 1.053 106 V CA 2.409 64.731 62.300 0.037 0.000 1.027 106 V CB -0.874 30.987 31.823 0.062 0.000 0.646 106 V HN 0.553 nan 8.190 nan 0.000 0.447 107 T N 0.368 114.964 114.554 0.070 0.000 2.607 107 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 107 T C 2.064 176.774 174.700 0.016 0.000 1.049 107 T CA 1.956 64.099 62.100 0.071 0.000 1.162 107 T CB -0.609 68.309 68.868 0.083 0.000 0.863 107 T HN 0.597 nan 8.240 nan 0.000 0.424 108 A N 1.628 124.444 122.820 -0.007 0.000 1.884 108 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 108 A C 2.673 180.184 177.584 -0.123 0.000 1.197 108 A CA 2.416 54.424 52.037 -0.047 0.000 0.637 108 A CB -1.339 17.634 19.000 -0.044 0.000 0.827 108 A HN 0.561 nan 8.150 nan 0.000 0.450 109 A N -0.753 121.976 122.820 -0.151 0.000 1.908 109 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 109 A C 2.196 179.531 177.584 -0.413 0.000 1.181 109 A CA 1.554 53.400 52.037 -0.319 0.000 0.627 109 A CB -0.613 18.206 19.000 -0.301 0.000 0.818 109 A HN 0.496 nan 8.150 nan 0.000 0.445 110 L N -0.938 120.167 121.223 -0.197 0.000 2.131 110 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 110 L C 3.019 179.727 176.870 -0.270 0.000 1.092 110 L CA 0.962 55.719 54.840 -0.139 0.000 0.759 110 L CB -0.339 41.728 42.059 0.013 0.000 0.903 110 L HN 0.474 nan 8.230 nan 0.000 0.435 111 A N -0.789 121.951 122.820 -0.132 0.000 1.897 111 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 111 A C 2.306 179.821 177.584 -0.115 0.000 1.181 111 A CA 2.022 54.040 52.037 -0.031 0.000 0.620 111 A CB -0.809 18.197 19.000 0.010 0.000 0.821 111 A HN 0.374 nan 8.150 nan 0.000 0.443 112 T N -1.182 113.207 114.554 -0.275 0.000 2.684 112 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 112 T C 1.487 176.010 174.700 -0.295 0.000 1.036 112 T CA 1.597 63.465 62.100 -0.387 0.000 1.148 112 T CB -0.414 67.970 68.868 -0.806 0.000 0.863 112 T HN 0.722 nan 8.240 nan 0.000 0.436 113 W N 1.835 122.797 121.300 -0.563 0.000 2.301 113 W HA -0.187 4.473 4.660 -0.000 0.000 0.325 113 W C 1.637 178.099 176.519 -0.094 0.000 1.250 113 W CA 0.882 58.062 57.345 -0.276 0.000 1.261 113 W CB -1.085 28.247 29.460 -0.212 0.000 1.157 113 W HN 0.187 nan 8.180 nan 0.000 0.473 114 F N 0.180 120.070 119.950 -0.101 0.000 2.069 114 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 114 F C 2.537 178.235 175.800 -0.170 0.000 1.113 114 F CA 1.738 59.571 58.000 -0.277 0.000 1.214 114 F CB -1.691 37.195 39.000 -0.190 0.000 0.978 114 F HN -0.288 nan 8.300 nan 0.000 0.474 115 V N 0.186 120.151 119.914 0.085 0.000 2.380 115 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 115 V C 2.597 178.687 176.094 -0.006 0.000 1.063 115 V CA 2.071 64.383 62.300 0.020 0.000 1.055 115 V CB -1.509 30.307 31.823 -0.010 0.000 0.657 115 V HN 0.491 nan 8.190 nan 0.000 0.455 116 G N -0.865 107.928 108.800 -0.011 0.000 2.404 116 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.214 116 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.214 116 G C 1.676 176.586 174.900 0.016 0.000 1.189 116 G CA 0.634 45.736 45.100 0.003 0.000 0.789 116 G HN 0.414 nan 8.290 nan 0.000 0.533 117 R N 0.206 120.711 120.500 0.009 0.000 2.285 117 R HA -0.006 4.334 4.340 -0.000 0.000 0.213 117 R C 2.254 178.543 176.300 -0.018 0.000 1.068 117 R CA 1.227 57.325 56.100 -0.004 0.000 1.004 117 R CB -0.020 30.234 30.300 -0.077 0.000 0.873 117 R HN 0.437 nan 8.270 nan 0.000 0.467 118 E N 0.122 120.310 120.200 -0.020 0.000 2.051 118 E HA -0.164 4.186 4.350 -0.000 0.000 0.189 118 E C 1.609 178.210 176.600 0.001 0.000 0.979 118 E CA 1.326 57.714 56.400 -0.021 0.000 0.803 118 E CB 0.030 29.717 29.700 -0.022 0.000 0.761 118 E HN 0.200 nan 8.360 nan 0.000 0.451 119 Q N 0.792 120.595 119.800 0.005 0.000 2.062 119 Q HA -0.250 4.090 4.340 -0.000 0.000 0.209 119 Q C 2.182 178.205 176.000 0.038 0.000 0.996 119 Q CA 2.069 57.884 55.803 0.020 0.000 0.859 119 Q CB -0.523 28.194 28.738 -0.035 0.000 0.920 119 Q HN 0.534 nan 8.270 nan 0.000 0.415 120 E N 0.499 120.713 120.200 0.025 0.000 2.049 120 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 120 E C 2.079 178.700 176.600 0.035 0.000 1.007 120 E CA 1.130 57.551 56.400 0.036 0.000 0.809 120 E CB -0.262 29.460 29.700 0.037 0.000 0.749 120 E HN 0.248 nan 8.360 nan 0.000 0.450 121 R N 1.043 121.556 120.500 0.020 0.000 2.293 121 R HA -0.091 4.249 4.340 -0.000 0.000 0.219 121 R C 1.544 177.855 176.300 0.018 0.000 1.091 121 R CA 0.855 56.963 56.100 0.013 0.000 1.004 121 R CB 0.092 30.389 30.300 -0.005 0.000 0.865 121 R HN 0.012 nan 8.270 nan 0.000 0.469 122 R N -0.476 120.044 120.500 0.033 0.000 2.359 122 R HA 0.112 4.452 4.340 -0.000 0.000 0.231 122 R C 0.255 176.590 176.300 0.060 0.000 0.913 122 R CA 0.486 56.611 56.100 0.042 0.000 1.075 122 R CB 0.756 31.091 30.300 0.058 0.000 1.087 122 R HN 0.369 nan 8.270 nan 0.000 0.515 123 G N 1.846 110.683 108.800 0.062 0.000 2.359 123 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.298 123 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.298 123 G C -0.402 174.574 174.900 0.126 0.000 1.030 123 G CA 0.868 46.010 45.100 0.069 0.000 1.149 123 G HN 0.632 nan 8.290 nan 0.000 0.512 124 H N 0.000 119.075 119.070 0.009 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.054 56.048 0.009 0.000 1.023 124 H CB 0.000 29.766 29.762 0.006 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496