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 2w0f_1_C DATA FIRST_RESID 23 DATA SEQUENCE ALHWRAAGAA TVLLVIVLLA GSYLAVLAER GAPGAQLITY PRALWWSVET DATA SEQUENCE ATTVGYGDLY PVTLWGRCVA VVVMVAGITS FGLVTAALAT WFVGREQERR DATA SEQUENCE GH 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.482 177.584 -0.171 0.000 1.274 23 A CA 0.000 51.961 52.037 -0.126 0.000 0.836 23 A CB 0.000 18.819 19.000 -0.302 0.000 0.831 24 L N 3.095 124.262 121.223 -0.092 0.000 2.021 24 L HA -0.218 4.124 4.340 0.002 0.000 0.215 24 L C 2.291 179.108 176.870 -0.089 0.000 1.074 24 L CA 3.670 58.479 54.840 -0.051 0.000 0.760 24 L CB -1.074 40.987 42.059 0.004 0.000 0.889 24 L HN 1.038 nan 8.230 nan 0.000 0.433 25 H N -3.873 115.086 119.070 -0.186 0.000 2.353 25 H HA -0.186 4.371 4.556 0.002 0.000 0.300 25 H C 1.905 177.073 175.328 -0.266 0.000 1.090 25 H CA 1.781 57.641 56.048 -0.313 0.000 1.327 25 H CB -1.265 28.185 29.762 -0.520 0.000 1.383 25 H HN 0.514 nan 8.280 nan 0.000 0.508 26 W N 1.140 122.205 121.300 -0.392 0.000 2.436 26 W HA 0.005 4.666 4.660 0.002 0.000 0.284 26 W C 3.120 179.542 176.519 -0.162 0.000 1.225 26 W CA 0.865 58.052 57.345 -0.264 0.000 1.271 26 W CB -0.026 29.224 29.460 -0.351 0.000 1.114 26 W HN 0.324 nan 8.180 nan 0.000 0.559 27 R N 0.961 121.491 120.500 0.050 0.000 2.080 27 R HA -0.085 4.256 4.340 0.002 0.000 0.236 27 R C 1.959 178.271 176.300 0.020 0.000 1.137 27 R CA 2.154 58.267 56.100 0.021 0.000 0.943 27 R CB -1.729 28.567 30.300 -0.007 0.000 0.846 27 R HN 0.269 nan 8.270 nan 0.000 0.431 28 A N 0.663 123.487 122.820 0.008 0.000 1.877 28 A HA 0.228 4.549 4.320 0.002 0.000 0.216 28 A C 2.834 180.433 177.584 0.025 0.000 1.186 28 A CA 2.164 54.205 52.037 0.007 0.000 0.620 28 A CB -0.914 18.083 19.000 -0.006 0.000 0.822 28 A HN 1.034 nan 8.150 nan 0.000 0.443 29 A N -0.570 122.288 122.820 0.064 0.000 1.930 29 A HA 0.151 4.472 4.320 0.002 0.000 0.217 29 A C 2.394 180.029 177.584 0.086 0.000 1.175 29 A CA 1.886 53.986 52.037 0.105 0.000 0.627 29 A CB -1.333 17.806 19.000 0.232 0.000 0.815 29 A HN 0.709 nan 8.150 nan 0.000 0.443 30 G N -0.417 108.434 108.800 0.084 0.000 2.421 30 G HA2 0.007 3.968 3.960 0.002 0.000 0.216 30 G HA3 0.007 3.968 3.960 0.002 0.000 0.216 30 G C 1.780 176.685 174.900 0.009 0.000 1.171 30 G CA 1.519 46.639 45.100 0.033 0.000 0.775 30 G HN 0.767 nan 8.290 nan 0.000 0.543 31 A N 1.393 124.217 122.820 0.006 0.000 1.865 31 A HA 0.181 4.502 4.320 0.002 0.000 0.217 31 A C 2.870 180.444 177.584 -0.016 0.000 1.191 31 A CA 2.654 54.687 52.037 -0.007 0.000 0.623 31 A CB -1.078 17.918 19.000 -0.007 0.000 0.826 31 A HN 0.928 nan 8.150 nan 0.000 0.444 32 A N -1.044 121.765 122.820 -0.018 0.000 1.948 32 A HA -0.135 4.186 4.320 0.002 0.000 0.220 32 A C 2.261 179.813 177.584 -0.053 0.000 1.177 32 A CA 2.449 54.462 52.037 -0.040 0.000 0.636 32 A CB -1.335 17.639 19.000 -0.043 0.000 0.815 32 A HN 0.484 nan 8.150 nan 0.000 0.449 33 T N -1.211 113.324 114.554 -0.032 0.000 2.951 33 T HA -0.042 4.309 4.350 0.002 0.000 0.268 33 T C 1.754 176.437 174.700 -0.029 0.000 1.073 33 T CA 1.185 63.266 62.100 -0.031 0.000 1.134 33 T CB -0.167 68.700 68.868 -0.002 0.000 0.884 33 T HN 0.177 nan 8.240 nan 0.000 0.479 34 V N 1.110 121.009 119.914 -0.024 0.000 2.407 34 V HA 0.044 4.165 4.120 0.002 0.000 0.245 34 V C 2.209 178.286 176.094 -0.027 0.000 1.041 34 V CA 0.931 63.218 62.300 -0.022 0.000 1.040 34 V CB -0.225 31.587 31.823 -0.019 0.000 0.671 34 V HN 0.345 nan 8.190 nan 0.000 0.455 35 L N -0.095 121.109 121.223 -0.032 0.000 2.079 35 L HA -0.143 4.198 4.340 0.002 0.000 0.210 35 L C 2.174 179.017 176.870 -0.045 0.000 1.081 35 L CA 2.396 57.215 54.840 -0.036 0.000 0.752 35 L CB -0.659 41.377 42.059 -0.038 0.000 0.896 35 L HN 0.424 nan 8.230 nan 0.000 0.433 36 L N -1.430 119.755 121.223 -0.063 0.000 2.005 36 L HA -0.128 4.214 4.340 0.002 0.000 0.207 36 L C 2.359 179.197 176.870 -0.053 0.000 1.072 36 L CA 1.875 56.664 54.840 -0.085 0.000 0.744 36 L CB -0.791 41.188 42.059 -0.133 0.000 0.895 36 L HN 0.072 nan 8.230 nan 0.000 0.433 37 V N 0.177 120.071 119.914 -0.034 0.000 2.324 37 V HA -0.345 3.776 4.120 0.002 0.000 0.250 37 V C 2.567 178.657 176.094 -0.006 0.000 1.060 37 V CA 2.383 64.676 62.300 -0.012 0.000 1.042 37 V CB -0.613 31.207 31.823 -0.005 0.000 0.650 37 V HN 0.475 nan 8.190 nan 0.000 0.450 38 I N -0.527 120.036 120.570 -0.013 0.000 2.179 38 I HA -0.197 3.975 4.170 0.002 0.000 0.242 38 I C 2.369 178.487 176.117 0.001 0.000 1.088 38 I CA 1.241 62.535 61.300 -0.009 0.000 1.357 38 I CB -0.388 37.602 38.000 -0.017 0.000 1.051 38 I HN 0.141 nan 8.210 nan 0.000 0.409 39 V N 1.223 121.133 119.914 -0.007 0.000 2.392 39 V HA -0.268 3.853 4.120 0.002 0.000 0.249 39 V C 2.353 178.460 176.094 0.020 0.000 1.059 39 V CA 1.637 63.939 62.300 0.004 0.000 1.051 39 V CB -0.527 31.284 31.823 -0.019 0.000 0.658 39 V HN 0.375 nan 8.190 nan 0.000 0.455 40 L N -0.969 120.257 121.223 0.006 0.000 2.093 40 L HA -0.153 4.188 4.340 0.002 0.000 0.208 40 L C 2.347 179.266 176.870 0.081 0.000 1.085 40 L CA 1.396 56.250 54.840 0.024 0.000 0.755 40 L CB -0.544 41.522 42.059 0.011 0.000 0.904 40 L HN 0.294 nan 8.230 nan 0.000 0.435 41 L N -0.400 120.864 121.223 0.067 0.000 2.023 41 L HA -0.101 4.240 4.340 0.002 0.000 0.205 41 L C 2.924 179.861 176.870 0.112 0.000 1.073 41 L CA 1.106 55.995 54.840 0.081 0.000 0.745 41 L CB -0.793 41.287 42.059 0.035 0.000 0.900 41 L HN 0.190 nan 8.230 nan 0.000 0.435 42 A N 0.550 123.421 122.820 0.084 0.000 1.902 42 A HA -0.117 4.204 4.320 0.002 0.000 0.217 42 A C 2.404 180.111 177.584 0.205 0.000 1.181 42 A CA 1.677 53.782 52.037 0.114 0.000 0.623 42 A CB -1.359 17.676 19.000 0.058 0.000 0.818 42 A HN 0.448 nan 8.150 nan 0.000 0.443 43 G N -0.277 108.633 108.800 0.183 0.000 2.513 43 G HA2 -0.255 3.706 3.960 0.002 0.000 0.219 43 G HA3 -0.255 3.706 3.960 0.002 0.000 0.219 43 G C 1.831 176.949 174.900 0.363 0.000 1.160 43 G CA 1.516 46.769 45.100 0.256 0.000 0.767 43 G HN 0.519 nan 8.290 nan 0.000 0.571 44 S N -0.311 115.590 115.700 0.336 0.000 2.368 44 S HA -0.151 4.320 4.470 0.002 0.000 0.225 44 S C 1.973 176.794 174.600 0.367 0.000 1.030 44 S CA 1.303 59.726 58.200 0.373 0.000 0.999 44 S CB -0.488 62.911 63.200 0.332 0.000 0.844 44 S HN 0.544 nan 8.310 nan 0.000 0.459 45 Y N 2.104 122.531 120.300 0.213 0.000 2.145 45 Y HA -0.051 4.501 4.550 0.003 0.000 0.286 45 Y C 1.900 177.920 175.900 0.200 0.000 1.145 45 Y CA 1.288 59.505 58.100 0.196 0.000 1.148 45 Y CB -0.321 38.159 38.460 0.032 0.000 0.981 45 Y HN 0.123 nan 8.280 nan 0.000 0.507 46 L N -0.543 120.837 121.223 0.261 0.000 2.072 46 L HA -0.122 4.219 4.340 0.002 0.000 0.205 46 L C 2.824 179.730 176.870 0.060 0.000 1.079 46 L CA 0.878 55.807 54.840 0.150 0.000 0.752 46 L CB -1.062 41.119 42.059 0.203 0.000 0.906 46 L HN 0.305 nan 8.230 nan 0.000 0.436 47 A N 0.206 123.077 122.820 0.084 0.000 1.869 47 A HA -0.243 4.079 4.320 0.002 0.000 0.218 47 A C 2.341 179.848 177.584 -0.128 0.000 1.203 47 A CA 2.495 54.491 52.037 -0.069 0.000 0.638 47 A CB -1.140 17.738 19.000 -0.203 0.000 0.831 47 A HN 0.191 nan 8.150 nan 0.000 0.450 48 V N -0.662 119.186 119.914 -0.110 0.000 2.332 48 V HA -0.249 3.872 4.120 0.002 0.000 0.248 48 V C 2.519 178.506 176.094 -0.178 0.000 1.055 48 V CA 2.062 64.248 62.300 -0.189 0.000 1.038 48 V CB -0.771 30.880 31.823 -0.288 0.000 0.651 48 V HN 0.563 nan 8.190 nan 0.000 0.450 49 L N 0.318 121.436 121.223 -0.175 0.000 2.083 49 L HA -0.089 4.252 4.340 0.002 0.000 0.209 49 L C 2.410 179.235 176.870 -0.075 0.000 1.083 49 L CA 2.192 56.940 54.840 -0.153 0.000 0.752 49 L CB -0.630 41.310 42.059 -0.198 0.000 0.899 49 L HN 0.250 nan 8.230 nan 0.000 0.433 50 A N -1.465 121.332 122.820 -0.038 0.000 1.968 50 A HA -0.085 4.236 4.320 0.002 0.000 0.217 50 A C 2.135 179.721 177.584 0.004 0.000 1.169 50 A CA 1.300 53.357 52.037 0.033 0.000 0.638 50 A CB -0.288 18.776 19.000 0.108 0.000 0.812 50 A HN 0.466 nan 8.150 nan 0.000 0.446 51 E N -0.112 120.050 120.200 -0.064 0.000 2.216 51 E HA 0.042 4.393 4.350 0.002 0.000 0.192 51 E C 0.409 176.957 176.600 -0.086 0.000 0.973 51 E CA -0.018 56.329 56.400 -0.089 0.000 0.851 51 E CB -0.030 29.574 29.700 -0.160 0.000 0.804 51 E HN 0.482 nan 8.360 nan 0.000 0.477 52 R N 0.222 120.663 120.500 -0.098 0.000 2.522 52 R HA 0.189 4.530 4.340 0.002 0.000 0.284 52 R C 0.977 177.245 176.300 -0.053 0.000 1.032 52 R CA 0.957 57.005 56.100 -0.087 0.000 1.049 52 R CB 0.439 30.676 30.300 -0.105 0.000 0.956 52 R HN 0.317 nan 8.270 nan 0.000 0.422 53 G N 1.174 109.948 108.800 -0.043 0.000 2.307 53 G HA2 -0.256 3.705 3.960 0.002 0.000 0.210 53 G HA3 -0.256 3.705 3.960 0.002 0.000 0.210 53 G C -0.086 174.802 174.900 -0.020 0.000 1.005 53 G CA -0.153 44.933 45.100 -0.024 0.000 0.634 53 G HN 0.803 nan 8.290 nan 0.000 0.496 54 A N 1.959 124.762 122.820 -0.027 0.000 2.294 54 A HA 0.745 5.066 4.320 0.002 0.000 0.316 54 A C -2.018 175.547 177.584 -0.032 0.000 1.359 54 A CA -1.134 50.889 52.037 -0.024 0.000 0.956 54 A CB 0.416 19.402 19.000 -0.023 0.000 1.155 54 A HN 0.157 nan 8.150 nan 0.000 0.544 55 P HA 0.244 nan 4.420 nan 0.000 0.264 55 P C 1.207 178.492 177.300 -0.026 0.000 1.183 55 P CA 1.796 64.882 63.100 -0.025 0.000 0.763 55 P CB 0.715 32.405 31.700 -0.016 0.000 0.807 56 G N 1.651 110.431 108.800 -0.033 0.000 2.234 56 G HA2 -0.244 3.717 3.960 0.002 0.000 0.260 56 G HA3 -0.244 3.717 3.960 0.002 0.000 0.260 56 G C 0.492 175.353 174.900 -0.065 0.000 0.987 56 G CA 0.057 45.134 45.100 -0.037 0.000 0.625 56 G HN 0.881 nan 8.290 nan 0.000 0.532 57 A N -0.042 122.734 122.820 -0.074 0.000 2.520 57 A HA 0.566 4.887 4.320 0.002 0.000 0.245 57 A C 1.094 178.597 177.584 -0.134 0.000 1.072 57 A CA 1.388 53.358 52.037 -0.112 0.000 0.761 57 A CB 0.236 19.172 19.000 -0.106 0.000 1.004 57 A HN 0.546 nan 8.150 nan 0.000 0.499 58 Q N 0.927 120.616 119.800 -0.184 0.000 2.280 58 Q HA 0.121 4.462 4.340 0.002 0.000 0.228 58 Q C -0.111 175.775 176.000 -0.189 0.000 0.857 58 Q CA -0.203 55.496 55.803 -0.174 0.000 0.939 58 Q CB 0.379 28.997 28.738 -0.200 0.000 1.114 58 Q HN 0.624 nan 8.270 nan 0.000 0.514 59 L N 2.316 123.390 121.223 -0.249 0.000 2.796 59 L HA 0.200 4.542 4.340 0.002 0.000 0.235 59 L C 0.461 177.182 176.870 -0.248 0.000 1.344 59 L CA 0.420 55.081 54.840 -0.299 0.000 1.245 59 L CB -0.310 41.443 42.059 -0.510 0.000 1.556 59 L HN 0.189 nan 8.230 nan 0.000 0.423 60 I N -2.372 118.080 120.570 -0.198 0.000 4.147 60 I HA 0.352 4.523 4.170 0.002 0.000 0.329 60 I C -0.094 175.862 176.117 -0.269 0.000 1.424 60 I CA -0.100 61.071 61.300 -0.215 0.000 1.127 60 I CB 0.332 38.229 38.000 -0.171 0.000 1.128 60 I HN 0.281 nan 8.210 nan 0.000 0.417 61 T N -3.625 110.785 114.554 -0.239 0.000 2.900 61 T HA 0.469 4.820 4.350 0.002 0.000 0.295 61 T C 0.306 174.887 174.700 -0.200 0.000 1.044 61 T CA -0.509 61.415 62.100 -0.293 0.000 0.995 61 T CB 1.532 70.313 68.868 -0.144 0.000 1.072 61 T HN 0.161 nan 8.240 nan 0.000 0.473 62 Y N 0.796 121.119 120.300 0.038 0.000 2.200 62 Y HA 0.052 4.604 4.550 0.003 0.000 0.290 62 Y C -0.659 175.308 175.900 0.112 0.000 1.137 62 Y CA 0.954 59.100 58.100 0.077 0.000 1.163 62 Y CB -1.864 36.648 38.460 0.087 0.000 0.988 62 Y HN 0.503 nan 8.280 nan 0.000 0.518 63 P HA -0.212 nan 4.420 nan 0.000 0.214 63 P C 1.173 178.607 177.300 0.222 0.000 1.163 63 P CA 2.113 65.328 63.100 0.191 0.000 0.883 63 P CB -0.151 31.625 31.700 0.125 0.000 0.788 64 R N 0.082 120.698 120.500 0.193 0.000 2.092 64 R HA 0.009 4.350 4.340 0.002 0.000 0.231 64 R C 2.129 178.637 176.300 0.346 0.000 1.119 64 R CA 1.632 57.897 56.100 0.275 0.000 0.970 64 R CB -1.555 28.856 30.300 0.185 0.000 0.864 64 R HN 0.008 nan 8.270 nan 0.000 0.440 65 A N 1.850 124.820 122.820 0.251 0.000 1.940 65 A HA -0.146 4.175 4.320 0.002 0.000 0.219 65 A C 2.171 180.031 177.584 0.460 0.000 1.176 65 A CA 1.401 53.624 52.037 0.310 0.000 0.631 65 A CB -0.441 18.672 19.000 0.187 0.000 0.814 65 A HN 0.384 nan 8.150 nan 0.000 0.446 66 L N -1.045 120.401 121.223 0.372 0.000 2.109 66 L HA -0.056 4.285 4.340 0.002 0.000 0.207 66 L C 2.199 179.268 176.870 0.333 0.000 1.086 66 L CA 1.825 56.858 54.840 0.322 0.000 0.760 66 L CB -0.682 41.534 42.059 0.263 0.000 0.910 66 L HN 0.692 nan 8.230 nan 0.000 0.437 67 W N -0.600 120.809 121.300 0.182 0.000 2.354 67 W HA -0.312 4.349 4.660 0.000 0.000 0.315 67 W C 2.241 178.871 176.519 0.185 0.000 1.206 67 W CA 1.427 58.868 57.345 0.160 0.000 1.290 67 W CB -0.912 28.640 29.460 0.154 0.000 1.152 67 W HN 0.457 nan 8.180 nan 0.000 0.489 68 W N 2.786 124.042 121.300 -0.073 0.000 2.290 68 W HA -0.373 4.288 4.660 0.002 0.000 0.318 68 W C 2.901 179.331 176.519 -0.147 0.000 1.248 68 W CA 3.892 61.130 57.345 -0.178 0.000 1.263 68 W CB -0.880 28.564 29.460 -0.026 0.000 1.147 68 W HN -0.007 nan 8.180 nan 0.000 0.494 69 S N -0.334 115.210 115.700 -0.259 0.000 2.382 69 S HA -0.213 4.258 4.470 0.002 0.000 0.228 69 S C 1.715 176.074 174.600 -0.402 0.000 1.027 69 S CA 1.836 59.728 58.200 -0.512 0.000 0.991 69 S CB -1.078 62.079 63.200 -0.071 0.000 0.823 69 S HN 0.177 nan 8.310 nan 0.000 0.469 70 V N 2.147 121.914 119.914 -0.245 0.000 2.307 70 V HA -0.093 4.029 4.120 0.002 0.000 0.245 70 V C 2.779 178.676 176.094 -0.329 0.000 1.045 70 V CA 2.023 64.212 62.300 -0.186 0.000 1.024 70 V CB -0.903 30.917 31.823 -0.006 0.000 0.651 70 V HN 0.582 nan 8.190 nan 0.000 0.449 71 E N -0.183 119.675 120.200 -0.570 0.000 2.265 71 E HA -0.184 4.167 4.350 0.002 0.000 0.196 71 E C 2.074 178.386 176.600 -0.480 0.000 0.996 71 E CA 1.547 57.580 56.400 -0.612 0.000 0.832 71 E CB 0.085 29.295 29.700 -0.816 0.000 0.756 71 E HN 0.646 nan 8.360 nan 0.000 0.491 72 T N -0.231 113.989 114.554 -0.557 0.000 2.901 72 T HA 0.076 4.427 4.350 0.002 0.000 0.252 72 T C 1.839 176.360 174.700 -0.298 0.000 1.035 72 T CA 0.793 62.599 62.100 -0.490 0.000 1.142 72 T CB -0.092 68.270 68.868 -0.843 0.000 0.869 72 T HN 0.246 nan 8.240 nan 0.000 0.442 73 A N 2.012 124.665 122.820 -0.277 0.000 1.940 73 A HA -0.140 4.181 4.320 0.002 0.000 0.219 73 A C 2.499 180.109 177.584 0.044 0.000 1.176 73 A CA 2.269 54.219 52.037 -0.145 0.000 0.631 73 A CB -1.217 17.688 19.000 -0.158 0.000 0.814 73 A HN 0.616 nan 8.150 nan 0.000 0.446 74 T N -3.159 111.414 114.554 0.032 0.000 3.088 74 T HA 0.087 4.438 4.350 0.002 0.000 0.259 74 T C 1.005 175.693 174.700 -0.021 0.000 1.122 74 T CA 1.552 63.718 62.100 0.110 0.000 1.095 74 T CB -1.041 67.820 68.868 -0.012 0.000 0.930 74 T HN 1.564 nan 8.240 nan 0.000 0.508 75 T N -1.191 113.312 114.554 -0.085 0.000 4.252 75 T HA -0.218 4.134 4.350 0.002 0.000 0.331 75 T C 0.874 175.475 174.700 -0.166 0.000 0.771 75 T CA 0.578 62.613 62.100 -0.108 0.000 1.939 75 T CB -2.825 66.017 68.868 -0.044 0.000 1.907 75 T HN 0.368 nan 8.240 nan 0.000 0.892 76 V N 0.752 120.506 119.914 -0.266 0.000 2.331 76 V HA 0.358 4.479 4.120 0.002 0.000 0.242 76 V C 2.571 178.415 176.094 -0.418 0.000 1.034 76 V CA 1.265 63.323 62.300 -0.405 0.000 1.027 76 V CB -1.210 30.221 31.823 -0.653 0.000 0.667 76 V HN 1.741 nan 8.190 nan 0.000 0.457 77 G N 0.039 108.599 108.800 -0.401 0.000 2.369 77 G HA2 -0.321 3.640 3.960 0.002 0.000 0.286 77 G HA3 -0.321 3.640 3.960 0.002 0.000 0.286 77 G C 0.248 175.080 174.900 -0.113 0.000 0.938 77 G CA 0.960 45.931 45.100 -0.215 0.000 1.271 77 G HN 0.467 nan 8.290 nan 0.000 0.488 78 Y N -0.296 120.012 120.300 0.014 0.000 2.062 78 Y HA -0.017 4.534 4.550 0.002 0.000 0.276 78 Y C 2.639 178.600 175.900 0.102 0.000 1.189 78 Y CA 2.210 60.350 58.100 0.067 0.000 1.130 78 Y CB -0.394 38.130 38.460 0.107 0.000 0.959 78 Y HN 1.424 nan 8.280 nan 0.000 0.499 79 G N -0.727 108.262 108.800 0.316 0.000 2.145 79 G HA2 -0.202 3.759 3.960 0.002 0.000 0.145 79 G HA3 -0.202 3.759 3.960 0.002 0.000 0.145 79 G C 0.375 175.482 174.900 0.344 0.000 1.017 79 G CA 0.282 45.586 45.100 0.339 0.000 0.682 79 G HN 0.447 nan 8.290 nan 0.000 0.504 80 D N -0.103 120.480 120.400 0.304 0.000 2.289 80 D HA 0.167 4.809 4.640 0.002 0.000 0.207 80 D C 1.040 177.412 176.300 0.120 0.000 0.966 80 D CA 0.617 54.748 54.000 0.218 0.000 0.868 80 D CB 0.377 41.328 40.800 0.251 0.000 0.943 80 D HN 0.527 nan 8.370 nan 0.000 0.514 81 L N -0.151 121.164 121.223 0.154 0.000 2.482 81 L HA 0.476 4.817 4.340 0.002 0.000 0.263 81 L C -1.605 175.327 176.870 0.102 0.000 0.957 81 L CA -1.347 53.482 54.840 -0.018 0.000 0.836 81 L CB 2.095 44.221 42.059 0.111 0.000 1.324 81 L HN -0.002 nan 8.230 nan 0.000 0.406 82 Y N 1.508 121.812 120.300 0.007 0.000 2.592 82 Y HA 0.754 5.304 4.550 0.000 0.000 0.334 82 Y C -3.061 172.745 175.900 -0.157 0.000 1.136 82 Y CA -2.713 55.399 58.100 0.021 0.000 1.042 82 Y CB 0.717 39.245 38.460 0.113 0.000 1.325 82 Y HN 0.248 nan 8.280 nan 0.000 0.457 83 P HA 0.195 nan 4.420 nan 0.000 0.280 83 P C 0.424 177.782 177.300 0.097 0.000 1.244 83 P CA -0.391 62.662 63.100 -0.077 0.000 0.784 83 P CB 2.227 33.869 31.700 -0.095 0.000 0.913 84 V N -0.215 119.720 119.914 0.035 0.000 3.621 84 V HA 0.171 4.292 4.120 0.002 0.000 0.285 84 V C 0.713 176.815 176.094 0.014 0.000 1.346 84 V CA 0.624 62.962 62.300 0.064 0.000 1.104 84 V CB -0.843 31.014 31.823 0.056 0.000 0.913 84 V HN 0.670 nan 8.190 nan 0.000 0.432 85 T N -3.060 111.490 114.554 -0.005 0.000 2.942 85 T HA 0.572 4.923 4.350 0.002 0.000 0.289 85 T C 0.657 175.327 174.700 -0.049 0.000 1.044 85 T CA 0.002 62.091 62.100 -0.019 0.000 1.023 85 T CB 2.323 71.196 68.868 0.008 0.000 1.123 85 T HN 0.090 nan 8.240 nan 0.000 0.512 86 L N 0.038 121.182 121.223 -0.132 0.000 2.012 86 L HA 0.165 4.506 4.340 0.002 0.000 0.210 86 L C 2.063 178.757 176.870 -0.292 0.000 1.073 86 L CA 1.629 56.292 54.840 -0.295 0.000 0.748 86 L CB -0.789 40.965 42.059 -0.510 0.000 0.891 86 L HN 0.848 nan 8.230 nan 0.000 0.431 87 W N -0.764 120.543 121.300 0.012 0.000 2.518 87 W HA 0.141 4.802 4.660 0.002 0.000 0.273 87 W C 2.381 178.914 176.519 0.024 0.000 1.247 87 W CA 0.472 57.829 57.345 0.020 0.000 1.288 87 W CB -0.638 28.830 29.460 0.014 0.000 1.107 87 W HN 0.267 nan 8.180 nan 0.000 0.586 88 G N 1.063 109.970 108.800 0.178 0.000 2.421 88 G HA2 -0.249 3.712 3.960 0.002 0.000 0.216 88 G HA3 -0.249 3.712 3.960 0.002 0.000 0.216 88 G C 1.508 176.484 174.900 0.127 0.000 1.171 88 G CA 0.875 46.022 45.100 0.079 0.000 0.775 88 G HN 0.180 nan 8.290 nan 0.000 0.543 89 R N -0.566 119.990 120.500 0.094 0.000 2.081 89 R HA -0.051 4.290 4.340 0.002 0.000 0.235 89 R C 2.688 179.061 176.300 0.121 0.000 1.131 89 R CA 1.227 57.391 56.100 0.105 0.000 0.960 89 R CB -0.791 29.528 30.300 0.031 0.000 0.856 89 R HN 0.376 nan 8.270 nan 0.000 0.436 90 C N 0.193 119.559 119.300 0.111 0.000 2.413 90 C HA -0.089 4.372 4.460 0.002 0.000 0.276 90 C C 2.756 177.874 174.990 0.213 0.000 1.236 90 C CA 0.566 59.681 59.018 0.161 0.000 1.735 90 C CB -0.685 27.217 27.740 0.271 0.000 2.031 90 C HN 0.303 nan 8.230 nan 0.000 0.474 91 V N 1.581 121.653 119.914 0.264 0.000 2.252 91 V HA -0.284 3.837 4.120 0.002 0.000 0.249 91 V C 2.748 179.024 176.094 0.302 0.000 1.056 91 V CA 2.360 64.828 62.300 0.279 0.000 1.022 91 V CB -1.446 30.567 31.823 0.316 0.000 0.641 91 V HN 0.617 nan 8.190 nan 0.000 0.445 92 A N -0.164 122.897 122.820 0.402 0.000 1.903 92 A HA -0.231 4.090 4.320 0.002 0.000 0.219 92 A C 2.388 180.047 177.584 0.124 0.000 1.191 92 A CA 2.555 54.804 52.037 0.353 0.000 0.638 92 A CB -0.877 18.393 19.000 0.449 0.000 0.823 92 A HN 0.376 nan 8.150 nan 0.000 0.451 93 V N -0.498 119.485 119.914 0.116 0.000 2.358 93 V HA -0.215 3.906 4.120 0.002 0.000 0.246 93 V C 2.542 178.659 176.094 0.037 0.000 1.047 93 V CA 1.876 64.211 62.300 0.059 0.000 1.035 93 V CB -0.756 31.100 31.823 0.056 0.000 0.658 93 V HN 0.391 nan 8.190 nan 0.000 0.452 94 V N -0.276 119.676 119.914 0.062 0.000 2.407 94 V HA -0.201 3.920 4.120 0.002 0.000 0.248 94 V C 2.406 178.499 176.094 -0.002 0.000 1.055 94 V CA 1.736 64.060 62.300 0.040 0.000 1.049 94 V CB -0.425 31.439 31.823 0.070 0.000 0.662 94 V HN 0.412 nan 8.190 nan 0.000 0.455 95 V N -0.404 119.502 119.914 -0.014 0.000 2.307 95 V HA -0.329 3.793 4.120 0.002 0.000 0.245 95 V C 2.381 178.400 176.094 -0.125 0.000 1.045 95 V CA 2.425 64.668 62.300 -0.095 0.000 1.024 95 V CB -0.616 31.095 31.823 -0.186 0.000 0.651 95 V HN 0.440 nan 8.190 nan 0.000 0.449 96 M N -0.470 119.068 119.600 -0.104 0.000 2.073 96 M HA -0.202 4.280 4.480 0.002 0.000 0.258 96 M C 2.219 178.476 176.300 -0.072 0.000 1.070 96 M CA 1.905 57.154 55.300 -0.085 0.000 1.103 96 M CB -0.722 31.848 32.600 -0.050 0.000 1.321 96 M HN 0.206 nan 8.290 nan 0.000 0.405 97 V N 0.203 120.086 119.914 -0.052 0.000 2.427 97 V HA -0.234 3.887 4.120 0.002 0.000 0.248 97 V C 2.592 178.637 176.094 -0.080 0.000 1.051 97 V CA 1.894 64.165 62.300 -0.047 0.000 1.048 97 V CB -1.112 30.698 31.823 -0.023 0.000 0.666 97 V HN 0.537 nan 8.190 nan 0.000 0.456 98 A N 0.385 123.147 122.820 -0.097 0.000 1.898 98 A HA -0.056 4.265 4.320 0.002 0.000 0.216 98 A C 2.416 179.858 177.584 -0.237 0.000 1.181 98 A CA 1.869 53.828 52.037 -0.131 0.000 0.620 98 A CB -1.181 17.755 19.000 -0.106 0.000 0.819 98 A HN 0.505 nan 8.150 nan 0.000 0.442 99 G N -0.001 108.631 108.800 -0.281 0.000 2.433 99 G HA2 -0.181 3.780 3.960 0.002 0.000 0.216 99 G HA3 -0.181 3.780 3.960 0.002 0.000 0.216 99 G C 1.533 176.084 174.900 -0.581 0.000 1.186 99 G CA 1.156 45.936 45.100 -0.533 0.000 0.779 99 G HN 0.431 nan 8.290 nan 0.000 0.543 100 I N 0.837 121.296 120.570 -0.184 0.000 2.163 100 I HA -0.177 3.994 4.170 0.002 0.000 0.243 100 I C 3.051 179.135 176.117 -0.055 0.000 1.085 100 I CA 1.627 62.915 61.300 -0.020 0.000 1.347 100 I CB -0.354 37.657 38.000 0.019 0.000 1.044 100 I HN 0.100 nan 8.210 nan 0.000 0.408 101 T N -0.145 114.350 114.554 -0.098 0.000 2.720 101 T HA -0.173 4.178 4.350 0.002 0.000 0.268 101 T C 2.089 176.733 174.700 -0.094 0.000 1.037 101 T CA 1.838 63.893 62.100 -0.075 0.000 1.144 101 T CB -0.208 68.617 68.868 -0.071 0.000 0.864 101 T HN 0.315 nan 8.240 nan 0.000 0.444 102 S N 1.187 116.765 115.700 -0.204 0.000 2.368 102 S HA -0.019 4.452 4.470 0.002 0.000 0.225 102 S C 1.532 176.082 174.600 -0.083 0.000 1.030 102 S CA 0.903 58.977 58.200 -0.211 0.000 0.999 102 S CB -0.451 62.520 63.200 -0.382 0.000 0.844 102 S HN 0.425 nan 8.310 nan 0.000 0.459 103 F N 1.732 121.679 119.950 -0.004 0.000 2.699 103 F HA 0.192 4.720 4.527 0.002 0.000 0.298 103 F C 2.193 177.993 175.800 -0.000 0.000 1.154 103 F CA -0.057 57.943 58.000 -0.000 0.000 1.457 103 F CB -1.104 37.891 39.000 -0.009 0.000 1.106 103 F HN 0.270 nan 8.300 nan 0.000 0.585 104 G N -1.065 107.815 108.800 0.133 0.000 2.576 104 G HA2 -0.019 3.943 3.960 0.002 0.000 0.210 104 G HA3 -0.019 3.943 3.960 0.002 0.000 0.210 104 G C 1.478 176.401 174.900 0.039 0.000 1.143 104 G CA 0.046 45.189 45.100 0.071 0.000 0.819 104 G HN 0.216 nan 8.290 nan 0.000 0.534 105 L N 0.922 122.162 121.223 0.028 0.000 2.217 105 L HA 0.181 4.522 4.340 0.002 0.000 0.211 105 L C 2.757 179.642 176.870 0.025 0.000 1.107 105 L CA 0.904 55.750 54.840 0.009 0.000 0.783 105 L CB 0.025 42.083 42.059 -0.002 0.000 0.919 105 L HN 0.075 nan 8.230 nan 0.000 0.442 106 V N -1.562 118.398 119.914 0.077 0.000 2.302 106 V HA -0.213 3.908 4.120 0.002 0.000 0.243 106 V C 2.368 178.512 176.094 0.083 0.000 1.036 106 V CA 1.953 64.327 62.300 0.124 0.000 1.020 106 V CB -0.720 31.215 31.823 0.186 0.000 0.657 106 V HN 0.399 nan 8.190 nan 0.000 0.453 107 T N 0.845 115.448 114.554 0.081 0.000 2.699 107 T HA -0.256 4.095 4.350 0.002 0.000 0.268 107 T C 1.986 176.675 174.700 -0.018 0.000 1.036 107 T CA 1.943 64.069 62.100 0.044 0.000 1.147 107 T CB -0.462 68.440 68.868 0.056 0.000 0.862 107 T HN 0.558 nan 8.240 nan 0.000 0.446 108 A N 1.013 123.811 122.820 -0.037 0.000 1.969 108 A HA 0.274 4.595 4.320 0.002 0.000 0.218 108 A C 2.601 180.071 177.584 -0.191 0.000 1.169 108 A CA 1.638 53.622 52.037 -0.089 0.000 0.635 108 A CB -0.894 18.065 19.000 -0.068 0.000 0.810 108 A HN 0.513 nan 8.150 nan 0.000 0.445 109 A N -0.148 122.537 122.820 -0.224 0.000 1.898 109 A HA 0.022 4.343 4.320 0.002 0.000 0.216 109 A C 2.109 179.366 177.584 -0.545 0.000 1.181 109 A CA 1.336 53.082 52.037 -0.484 0.000 0.620 109 A CB -0.555 18.113 19.000 -0.553 0.000 0.819 109 A HN 0.453 nan 8.150 nan 0.000 0.442 110 L N -0.781 120.298 121.223 -0.240 0.000 2.131 110 L HA -0.182 4.160 4.340 0.002 0.000 0.210 110 L C 3.032 179.654 176.870 -0.412 0.000 1.092 110 L CA 0.965 55.678 54.840 -0.211 0.000 0.759 110 L CB -0.467 41.527 42.059 -0.109 0.000 0.903 110 L HN 0.447 nan 8.230 nan 0.000 0.435 111 A N -0.452 122.239 122.820 -0.215 0.000 1.897 111 A HA -0.153 4.168 4.320 0.002 0.000 0.215 111 A C 2.356 179.861 177.584 -0.131 0.000 1.181 111 A CA 2.043 54.018 52.037 -0.103 0.000 0.620 111 A CB -0.802 18.166 19.000 -0.053 0.000 0.821 111 A HN 0.352 nan 8.150 nan 0.000 0.443 112 T N -1.490 112.895 114.554 -0.281 0.000 2.788 112 T HA -0.185 4.166 4.350 0.002 0.000 0.268 112 T C 1.498 176.054 174.700 -0.239 0.000 1.044 112 T CA 1.448 63.313 62.100 -0.392 0.000 1.139 112 T CB -0.301 68.040 68.868 -0.878 0.000 0.867 112 T HN 0.719 nan 8.240 nan 0.000 0.454 113 W N 1.612 122.675 121.300 -0.395 0.000 2.378 113 W HA -0.015 4.646 4.660 0.002 0.000 0.313 113 W C 1.546 178.137 176.519 0.120 0.000 1.197 113 W CA 0.409 57.719 57.345 -0.059 0.000 1.304 113 W CB -0.886 28.624 29.460 0.083 0.000 1.148 113 W HN 0.149 nan 8.180 nan 0.000 0.494 114 F N 0.196 120.132 119.950 -0.023 0.000 2.171 114 F HA -0.177 4.351 4.527 0.002 0.000 0.300 114 F C 2.428 178.153 175.800 -0.126 0.000 1.090 114 F CA 1.312 59.194 58.000 -0.198 0.000 1.293 114 F CB -1.615 37.312 39.000 -0.121 0.000 1.013 114 F HN -0.273 nan 8.300 nan 0.000 0.486 115 V N -0.196 119.787 119.914 0.115 0.000 2.358 115 V HA -0.184 3.937 4.120 0.002 0.000 0.246 115 V C 2.638 178.750 176.094 0.029 0.000 1.047 115 V CA 1.972 64.296 62.300 0.040 0.000 1.035 115 V CB -1.384 30.441 31.823 0.003 0.000 0.658 115 V HN 0.427 nan 8.190 nan 0.000 0.452 116 G N -0.920 107.907 108.800 0.045 0.000 2.484 116 G HA2 -0.201 3.760 3.960 0.002 0.000 0.218 116 G HA3 -0.201 3.760 3.960 0.002 0.000 0.218 116 G C 1.715 176.660 174.900 0.076 0.000 1.130 116 G CA 0.380 45.522 45.100 0.071 0.000 0.784 116 G HN 0.350 nan 8.290 nan 0.000 0.543 117 R N 0.097 120.624 120.500 0.046 0.000 2.112 117 R HA 0.138 4.479 4.340 0.002 0.000 0.216 117 R C 2.294 178.582 176.300 -0.020 0.000 1.080 117 R CA 1.040 57.141 56.100 0.002 0.000 0.996 117 R CB -0.246 29.989 30.300 -0.109 0.000 0.902 117 R HN 0.346 nan 8.270 nan 0.000 0.449 118 E N 0.578 120.761 120.200 -0.028 0.000 2.106 118 E HA -0.221 4.130 4.350 0.002 0.000 0.192 118 E C 1.682 178.275 176.600 -0.012 0.000 0.984 118 E CA 1.696 58.073 56.400 -0.039 0.000 0.806 118 E CB -0.031 29.639 29.700 -0.050 0.000 0.750 118 E HN 0.516 nan 8.360 nan 0.000 0.458 119 Q N -0.468 119.339 119.800 0.011 0.000 2.378 119 Q HA -0.058 4.283 4.340 0.002 0.000 0.205 119 Q C 1.378 177.431 176.000 0.088 0.000 0.954 119 Q CA 0.970 56.797 55.803 0.041 0.000 0.901 119 Q CB 0.085 28.853 28.738 0.049 0.000 0.981 119 Q HN 0.068 nan 8.270 nan 0.000 0.483 120 E N 0.891 121.130 120.200 0.064 0.000 2.299 120 E HA -0.038 4.313 4.350 0.002 0.000 0.193 120 E C 1.635 178.258 176.600 0.039 0.000 0.998 120 E CA 0.283 56.719 56.400 0.060 0.000 0.851 120 E CB 0.015 29.752 29.700 0.062 0.000 0.795 120 E HN 0.315 nan 8.360 nan 0.000 0.492 121 R N 0.955 121.467 120.500 0.020 0.000 2.323 121 R HA 0.040 4.381 4.340 0.002 0.000 0.198 121 R C 0.856 177.160 176.300 0.008 0.000 0.988 121 R CA 0.388 56.489 56.100 0.003 0.000 1.041 121 R CB 0.120 30.405 30.300 -0.024 0.000 0.926 121 R HN -0.008 nan 8.270 nan 0.000 0.476 122 R N -1.565 118.950 120.500 0.026 0.000 2.437 122 R HA 0.169 4.510 4.340 0.002 0.000 0.257 122 R C 0.950 177.287 176.300 0.061 0.000 0.927 122 R CA 0.492 56.612 56.100 0.034 0.000 1.078 122 R CB 0.880 31.194 30.300 0.024 0.000 1.161 122 R HN 0.371 nan 8.270 nan 0.000 0.529 123 G N 0.743 109.579 108.800 0.061 0.000 2.347 123 G HA2 -0.423 3.538 3.960 0.002 0.000 0.247 123 G HA3 -0.423 3.538 3.960 0.002 0.000 0.247 123 G C 0.329 175.270 174.900 0.070 0.000 1.037 123 G CA 0.788 45.920 45.100 0.054 0.000 0.622 123 G HN 0.546 nan 8.290 nan 0.000 0.521 124 H N 0.000 119.073 119.070 0.004 0.000 2.539 124 H HA 0.000 4.557 4.556 0.002 0.000 0.296 124 H CA 0.000 56.051 56.048 0.006 0.000 1.023 124 H CB 0.000 29.764 29.762 0.003 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496