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 3or6_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVQ 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 0.000 174.629 174.600 0.048 0.000 1.055 22 S CA 0.000 58.215 58.200 0.025 0.000 1.107 22 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 23 A N 3.444 126.312 122.820 0.080 0.000 2.603 23 A HA 0.180 4.500 4.320 -0.000 0.000 0.235 23 A C 1.436 179.019 177.584 -0.002 0.000 1.035 23 A CA 0.372 52.449 52.037 0.067 0.000 0.755 23 A CB -0.131 18.907 19.000 0.063 0.000 0.954 23 A HN 1.354 nan 8.150 nan 0.000 0.511 24 L N 2.995 124.252 121.223 0.057 0.000 1.971 24 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 24 L C 2.498 179.360 176.870 -0.013 0.000 1.072 24 L CA 3.239 58.101 54.840 0.036 0.000 0.758 24 L CB -1.204 40.889 42.059 0.056 0.000 0.889 24 L HN 0.984 nan 8.230 nan 0.000 0.433 25 H N -3.791 115.169 119.070 -0.183 0.000 2.394 25 H HA -0.254 4.302 4.556 -0.000 0.000 0.297 25 H C 1.840 176.972 175.328 -0.326 0.000 1.113 25 H CA 1.916 57.767 56.048 -0.329 0.000 1.277 25 H CB -1.198 28.245 29.762 -0.531 0.000 1.370 25 H HN 0.542 nan 8.280 nan 0.000 0.506 26 W N 1.313 122.375 121.300 -0.396 0.000 2.518 26 W HA 0.113 4.773 4.660 -0.000 0.000 0.273 26 W C 2.428 178.844 176.519 -0.173 0.000 1.247 26 W CA -0.089 57.071 57.345 -0.309 0.000 1.288 26 W CB 0.219 29.435 29.460 -0.407 0.000 1.107 26 W HN 0.084 nan 8.180 nan 0.000 0.586 27 R N 0.241 120.779 120.500 0.064 0.000 2.062 27 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 27 R C 2.398 178.708 176.300 0.016 0.000 1.128 27 R CA 1.308 57.428 56.100 0.033 0.000 0.960 27 R CB -1.116 29.193 30.300 0.015 0.000 0.855 27 R HN 0.130 nan 8.270 nan 0.000 0.432 28 A N 1.936 124.756 122.820 0.000 0.000 1.865 28 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 28 A C 2.478 180.056 177.584 -0.011 0.000 1.191 28 A CA 2.004 54.034 52.037 -0.013 0.000 0.623 28 A CB -0.831 18.155 19.000 -0.024 0.000 0.826 28 A HN 0.396 nan 8.150 nan 0.000 0.444 29 A N -0.595 122.228 122.820 0.006 0.000 1.873 29 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 29 A C 2.507 180.099 177.584 0.015 0.000 1.193 29 A CA 2.409 54.461 52.037 0.025 0.000 0.629 29 A CB -1.619 17.454 19.000 0.122 0.000 0.826 29 A HN 0.881 nan 8.150 nan 0.000 0.447 30 G N -0.751 108.069 108.800 0.033 0.000 2.459 30 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.217 30 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.217 30 G C 1.818 176.705 174.900 -0.021 0.000 1.183 30 G CA 1.873 46.974 45.100 0.002 0.000 0.776 30 G HN 0.916 nan 8.290 nan 0.000 0.552 31 A N 1.396 124.205 122.820 -0.019 0.000 1.873 31 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 31 A C 2.888 180.445 177.584 -0.045 0.000 1.193 31 A CA 2.829 54.849 52.037 -0.029 0.000 0.629 31 A CB -1.134 17.852 19.000 -0.023 0.000 0.826 31 A HN 1.065 nan 8.150 nan 0.000 0.447 32 A N -1.189 121.599 122.820 -0.053 0.000 1.958 32 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 32 A C 2.300 179.814 177.584 -0.117 0.000 1.178 32 A CA 2.670 54.657 52.037 -0.084 0.000 0.642 32 A CB -1.378 17.567 19.000 -0.092 0.000 0.816 32 A HN 0.498 nan 8.150 nan 0.000 0.453 33 T N -0.851 113.641 114.554 -0.103 0.000 2.812 33 T HA -0.058 4.292 4.350 -0.000 0.000 0.264 33 T C 1.874 176.524 174.700 -0.083 0.000 1.042 33 T CA 1.328 63.359 62.100 -0.115 0.000 1.140 33 T CB -0.375 68.444 68.868 -0.082 0.000 0.870 33 T HN 0.161 nan 8.240 nan 0.000 0.445 34 V N 1.286 121.165 119.914 -0.059 0.000 2.343 34 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 34 V C 2.420 178.485 176.094 -0.047 0.000 1.051 34 V CA 1.291 63.564 62.300 -0.045 0.000 1.036 34 V CB -0.603 31.199 31.823 -0.036 0.000 0.654 34 V HN 0.292 nan 8.190 nan 0.000 0.451 35 L N -0.830 120.361 121.223 -0.054 0.000 1.970 35 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 35 L C 2.309 179.144 176.870 -0.059 0.000 1.071 35 L CA 1.877 56.687 54.840 -0.050 0.000 0.751 35 L CB -0.612 41.415 42.059 -0.052 0.000 0.889 35 L HN 0.297 nan 8.230 nan 0.000 0.432 36 L N -1.101 120.067 121.223 -0.091 0.000 2.021 36 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 36 L C 2.399 179.228 176.870 -0.067 0.000 1.074 36 L CA 1.887 56.663 54.840 -0.106 0.000 0.760 36 L CB -0.698 41.244 42.059 -0.196 0.000 0.889 36 L HN 0.094 nan 8.230 nan 0.000 0.433 37 V N -0.134 119.746 119.914 -0.057 0.000 2.287 37 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 37 V C 2.506 178.592 176.094 -0.013 0.000 1.053 37 V CA 2.297 64.581 62.300 -0.026 0.000 1.027 37 V CB -0.573 31.237 31.823 -0.022 0.000 0.646 37 V HN 0.470 nan 8.190 nan 0.000 0.447 38 I N -0.419 120.139 120.570 -0.020 0.000 2.163 38 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 38 I C 2.385 178.502 176.117 0.001 0.000 1.085 38 I CA 1.335 62.627 61.300 -0.013 0.000 1.347 38 I CB -0.560 37.428 38.000 -0.020 0.000 1.044 38 I HN 0.124 nan 8.210 nan 0.000 0.408 39 V N 1.012 120.924 119.914 -0.004 0.000 2.343 39 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 39 V C 2.413 178.524 176.094 0.028 0.000 1.051 39 V CA 1.722 64.028 62.300 0.011 0.000 1.036 39 V CB -0.530 31.289 31.823 -0.007 0.000 0.654 39 V HN 0.365 nan 8.190 nan 0.000 0.451 40 L N -0.843 120.387 121.223 0.012 0.000 1.989 40 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 40 L C 2.439 179.358 176.870 0.082 0.000 1.071 40 L CA 1.683 56.539 54.840 0.027 0.000 0.749 40 L CB -0.614 41.454 42.059 0.016 0.000 0.890 40 L HN 0.301 nan 8.230 nan 0.000 0.431 41 L N -0.421 120.843 121.223 0.069 0.000 1.994 41 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 41 L C 2.921 179.863 176.870 0.121 0.000 1.071 41 L CA 1.358 56.249 54.840 0.086 0.000 0.745 41 L CB -0.850 41.231 42.059 0.036 0.000 0.892 41 L HN 0.248 nan 8.230 nan 0.000 0.431 42 A N 0.408 123.282 122.820 0.090 0.000 1.908 42 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 42 A C 2.414 180.125 177.584 0.213 0.000 1.181 42 A CA 1.816 53.926 52.037 0.122 0.000 0.627 42 A CB -1.388 17.655 19.000 0.071 0.000 0.818 42 A HN 0.468 nan 8.150 nan 0.000 0.445 43 G N -0.585 108.328 108.800 0.188 0.000 2.440 43 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 43 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 43 G C 1.839 176.959 174.900 0.367 0.000 1.154 43 G CA 1.422 46.676 45.100 0.258 0.000 0.767 43 G HN 0.498 nan 8.290 nan 0.000 0.552 44 S N -0.267 115.637 115.700 0.340 0.000 2.359 44 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 44 S C 1.963 176.798 174.600 0.393 0.000 1.035 44 S CA 1.388 59.821 58.200 0.389 0.000 1.018 44 S CB -0.507 62.898 63.200 0.342 0.000 0.876 44 S HN 0.525 nan 8.310 nan 0.000 0.448 45 Y N 2.261 122.706 120.300 0.243 0.000 2.114 45 Y HA -0.127 4.423 4.550 -0.000 0.000 0.284 45 Y C 2.003 178.029 175.900 0.211 0.000 1.143 45 Y CA 1.435 59.685 58.100 0.251 0.000 1.135 45 Y CB -0.518 38.002 38.460 0.099 0.000 0.980 45 Y HN 0.121 nan 8.280 nan 0.000 0.499 46 L N -0.272 121.125 121.223 0.291 0.000 2.042 46 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 46 L C 2.795 179.703 176.870 0.064 0.000 1.076 46 L CA 1.159 56.086 54.840 0.145 0.000 0.749 46 L CB -1.097 41.079 42.059 0.196 0.000 0.893 46 L HN 0.383 nan 8.230 nan 0.000 0.432 47 A N -0.134 122.750 122.820 0.107 0.000 1.865 47 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 47 A C 2.342 179.857 177.584 -0.114 0.000 1.191 47 A CA 2.105 54.125 52.037 -0.029 0.000 0.623 47 A CB -1.001 17.929 19.000 -0.118 0.000 0.826 47 A HN 0.180 nan 8.150 nan 0.000 0.444 48 V N -0.313 119.535 119.914 -0.110 0.000 2.392 48 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 48 V C 2.515 178.494 176.094 -0.191 0.000 1.059 48 V CA 2.012 64.188 62.300 -0.206 0.000 1.051 48 V CB -0.787 30.825 31.823 -0.352 0.000 0.658 48 V HN 0.590 nan 8.190 nan 0.000 0.455 49 L N 0.652 121.759 121.223 -0.193 0.000 2.046 49 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 49 L C 2.352 179.168 176.870 -0.090 0.000 1.077 49 L CA 2.426 57.154 54.840 -0.185 0.000 0.747 49 L CB -0.845 41.057 42.059 -0.261 0.000 0.896 49 L HN 0.228 nan 8.230 nan 0.000 0.432 50 A N -1.360 121.433 122.820 -0.045 0.000 1.930 50 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 50 A C 2.119 179.706 177.584 0.006 0.000 1.176 50 A CA 1.071 53.130 52.037 0.038 0.000 0.632 50 A CB -0.381 18.695 19.000 0.126 0.000 0.819 50 A HN 0.461 nan 8.150 nan 0.000 0.445 51 E N 0.416 120.578 120.200 -0.064 0.000 2.107 51 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 51 E C 0.565 177.113 176.600 -0.087 0.000 0.982 51 E CA 0.223 56.567 56.400 -0.094 0.000 0.809 51 E CB -0.189 29.409 29.700 -0.169 0.000 0.756 51 E HN 0.483 nan 8.360 nan 0.000 0.459 52 R N -0.055 120.386 120.500 -0.099 0.000 2.570 52 R HA 0.179 4.519 4.340 -0.000 0.000 0.277 52 R C 0.984 177.252 176.300 -0.053 0.000 1.039 52 R CA 0.912 56.960 56.100 -0.088 0.000 1.065 52 R CB 0.357 30.595 30.300 -0.103 0.000 0.964 52 R HN 0.324 nan 8.270 nan 0.000 0.428 53 G N 0.918 109.691 108.800 -0.044 0.000 2.218 53 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 53 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 53 G C -0.100 174.787 174.900 -0.021 0.000 0.994 53 G CA -0.139 44.946 45.100 -0.025 0.000 0.637 53 G HN 0.802 nan 8.290 nan 0.000 0.505 54 A N 1.309 124.111 122.820 -0.030 0.000 2.273 54 A HA 0.760 5.080 4.320 -0.000 0.000 0.320 54 A C -2.007 175.557 177.584 -0.033 0.000 1.358 54 A CA -1.264 50.757 52.037 -0.027 0.000 0.910 54 A CB 0.597 19.580 19.000 -0.029 0.000 1.159 54 A HN 0.105 nan 8.150 nan 0.000 0.526 55 P HA 0.204 nan 4.420 nan 0.000 0.261 55 P C 1.205 178.488 177.300 -0.027 0.000 1.173 55 P CA 2.083 65.168 63.100 -0.025 0.000 0.760 55 P CB 0.633 32.323 31.700 -0.017 0.000 0.783 56 G N 1.874 110.654 108.800 -0.034 0.000 2.199 56 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 56 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 56 G C 0.487 175.351 174.900 -0.060 0.000 0.982 56 G CA -0.003 45.075 45.100 -0.036 0.000 0.632 56 G HN 0.868 nan 8.290 nan 0.000 0.529 57 A N -0.170 122.607 122.820 -0.072 0.000 2.462 57 A HA 0.628 4.948 4.320 -0.000 0.000 0.243 57 A C 1.087 178.588 177.584 -0.139 0.000 1.076 57 A CA 1.214 53.184 52.037 -0.111 0.000 0.773 57 A CB 0.296 19.232 19.000 -0.108 0.000 1.010 57 A HN 0.509 nan 8.150 nan 0.000 0.493 58 Q N 0.684 120.367 119.800 -0.196 0.000 2.280 58 Q HA 0.121 4.461 4.340 -0.000 0.000 0.228 58 Q C -0.070 175.809 176.000 -0.201 0.000 0.857 58 Q CA -0.215 55.477 55.803 -0.185 0.000 0.939 58 Q CB 0.324 28.939 28.738 -0.205 0.000 1.114 58 Q HN 0.605 nan 8.270 nan 0.000 0.514 59 L N 2.571 123.634 121.223 -0.267 0.000 2.821 59 L HA 0.150 4.490 4.340 -0.000 0.000 0.239 59 L C 0.605 177.326 176.870 -0.249 0.000 1.391 59 L CA 0.500 55.155 54.840 -0.308 0.000 1.231 59 L CB -0.349 41.401 42.059 -0.515 0.000 1.598 59 L HN 0.196 nan 8.230 nan 0.000 0.428 60 I N -2.450 118.000 120.570 -0.200 0.000 3.936 60 I HA 0.356 4.526 4.170 -0.000 0.000 0.330 60 I C -0.201 175.754 176.117 -0.270 0.000 1.509 60 I CA -0.152 61.018 61.300 -0.217 0.000 1.126 60 I CB 0.061 37.957 38.000 -0.172 0.000 1.115 60 I HN 0.270 nan 8.210 nan 0.000 0.424 61 T N -3.818 110.588 114.554 -0.248 0.000 2.912 61 T HA 0.447 4.797 4.350 -0.000 0.000 0.299 61 T C 0.343 174.909 174.700 -0.224 0.000 1.052 61 T CA -0.530 61.397 62.100 -0.287 0.000 0.996 61 T CB 1.472 70.268 68.868 -0.120 0.000 1.070 61 T HN 0.164 nan 8.240 nan 0.000 0.465 62 Y N 1.316 121.649 120.300 0.054 0.000 2.053 62 Y HA -0.061 4.489 4.550 -0.000 0.000 0.277 62 Y C -0.577 175.397 175.900 0.124 0.000 1.159 62 Y CA 1.604 59.761 58.100 0.094 0.000 1.125 62 Y CB -2.067 36.454 38.460 0.102 0.000 0.969 62 Y HN 0.507 nan 8.280 nan 0.000 0.492 63 P HA -0.262 nan 4.420 nan 0.000 0.214 63 P C 1.174 178.614 177.300 0.234 0.000 1.169 63 P CA 2.651 65.874 63.100 0.205 0.000 0.908 63 P CB -0.189 31.594 31.700 0.139 0.000 0.791 64 R N -0.307 120.313 120.500 0.200 0.000 2.120 64 R HA 0.002 4.342 4.340 -0.000 0.000 0.234 64 R C 2.167 178.683 176.300 0.359 0.000 1.123 64 R CA 1.577 57.852 56.100 0.292 0.000 0.975 64 R CB -1.555 28.869 30.300 0.206 0.000 0.866 64 R HN 0.039 nan 8.270 nan 0.000 0.446 65 A N 2.103 125.080 122.820 0.262 0.000 1.908 65 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 65 A C 2.209 180.065 177.584 0.453 0.000 1.181 65 A CA 1.411 53.644 52.037 0.326 0.000 0.627 65 A CB -0.509 18.619 19.000 0.213 0.000 0.818 65 A HN 0.351 nan 8.150 nan 0.000 0.445 66 L N -0.713 120.728 121.223 0.363 0.000 2.046 66 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 66 L C 2.314 179.369 176.870 0.309 0.000 1.077 66 L CA 2.230 57.254 54.840 0.307 0.000 0.747 66 L CB -0.603 41.613 42.059 0.261 0.000 0.896 66 L HN 0.726 nan 8.230 nan 0.000 0.432 67 W N -0.948 120.465 121.300 0.189 0.000 2.402 67 W HA -0.267 4.393 4.660 -0.000 0.000 0.286 67 W C 2.076 178.708 176.519 0.188 0.000 1.221 67 W CA 1.087 58.530 57.345 0.162 0.000 1.257 67 W CB -0.625 28.927 29.460 0.153 0.000 1.120 67 W HN 0.488 nan 8.180 nan 0.000 0.551 68 W N 2.913 124.148 121.300 -0.109 0.000 2.378 68 W HA -0.227 4.433 4.660 -0.000 0.000 0.313 68 W C 2.918 179.330 176.519 -0.177 0.000 1.197 68 W CA 3.679 60.891 57.345 -0.222 0.000 1.304 68 W CB -0.868 28.567 29.460 -0.042 0.000 1.148 68 W HN -0.084 nan 8.180 nan 0.000 0.494 69 S N 0.195 115.643 115.700 -0.421 0.000 2.370 69 S HA -0.248 4.222 4.470 -0.000 0.000 0.226 69 S C 1.904 176.209 174.600 -0.492 0.000 1.033 69 S CA 1.651 59.399 58.200 -0.753 0.000 1.011 69 S CB -1.275 61.797 63.200 -0.212 0.000 0.852 69 S HN 0.182 nan 8.310 nan 0.000 0.457 70 V N 3.626 123.378 119.914 -0.271 0.000 2.287 70 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 70 V C 2.998 178.905 176.094 -0.311 0.000 1.053 70 V CA 2.407 64.598 62.300 -0.182 0.000 1.027 70 V CB -0.972 30.840 31.823 -0.018 0.000 0.646 70 V HN 0.853 nan 8.190 nan 0.000 0.447 71 Q N -1.352 118.118 119.800 -0.549 0.000 2.437 71 Q HA -0.145 4.195 4.340 -0.000 0.000 0.210 71 Q C 1.715 177.421 176.000 -0.489 0.000 0.972 71 Q CA 1.917 57.364 55.803 -0.593 0.000 0.903 71 Q CB -0.352 27.859 28.738 -0.879 0.000 0.967 71 Q HN 0.544 nan 8.270 nan 0.000 0.486 72 T N 0.380 114.596 114.554 -0.562 0.000 2.939 72 T HA 0.177 4.527 4.350 -0.000 0.000 0.254 72 T C 1.932 176.447 174.700 -0.308 0.000 1.041 72 T CA 0.709 62.508 62.100 -0.501 0.000 1.142 72 T CB -0.106 68.259 68.868 -0.838 0.000 0.874 72 T HN 0.475 nan 8.240 nan 0.000 0.452 73 A N 1.977 124.639 122.820 -0.263 0.000 1.933 73 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 73 A C 2.431 180.039 177.584 0.040 0.000 1.175 73 A CA 1.980 53.967 52.037 -0.084 0.000 0.628 73 A CB -1.051 17.924 19.000 -0.042 0.000 0.814 73 A HN 0.582 nan 8.150 nan 0.000 0.444 74 T N -3.063 111.464 114.554 -0.045 0.000 3.148 74 T HA 0.140 4.490 4.350 -0.000 0.000 0.253 74 T C 0.997 175.579 174.700 -0.196 0.000 1.134 74 T CA 1.424 63.446 62.100 -0.130 0.000 1.051 74 T CB -0.978 67.774 68.868 -0.194 0.000 0.959 74 T HN 1.434 nan 8.240 nan 0.000 0.525 75 T N -1.761 112.691 114.554 -0.170 0.000 6.387 75 T HA -0.266 4.084 4.350 -0.000 0.000 0.290 75 T C 1.084 175.656 174.700 -0.212 0.000 1.901 75 T CA 0.750 62.750 62.100 -0.167 0.000 3.035 75 T CB -2.770 66.026 68.868 -0.119 0.000 1.917 75 T HN 0.379 nan 8.240 nan 0.000 1.121 76 V N 1.524 121.265 119.914 -0.290 0.000 2.270 76 V HA 0.255 4.375 4.120 -0.000 0.000 0.245 76 V C 2.429 178.276 176.094 -0.412 0.000 1.043 76 V CA 1.754 63.824 62.300 -0.384 0.000 1.014 76 V CB -1.411 30.089 31.823 -0.538 0.000 0.645 76 V HN 1.804 nan 8.190 nan 0.000 0.447 77 G N -0.492 108.070 108.800 -0.397 0.000 2.290 77 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.270 77 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.270 77 G C 0.133 174.960 174.900 -0.122 0.000 0.891 77 G CA 0.811 45.774 45.100 -0.228 0.000 1.321 77 G HN 0.570 nan 8.290 nan 0.000 0.425 78 Y N -0.104 120.213 120.300 0.027 0.000 2.403 78 Y HA 0.122 4.672 4.550 -0.000 0.000 0.291 78 Y C 2.605 178.586 175.900 0.135 0.000 1.143 78 Y CA 1.226 59.382 58.100 0.094 0.000 1.257 78 Y CB 0.155 38.707 38.460 0.153 0.000 0.984 78 Y HN 1.238 nan 8.280 nan 0.000 0.550 79 G N 0.037 109.034 108.800 0.329 0.000 2.175 79 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 79 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 79 G C 0.772 175.900 174.900 0.381 0.000 0.982 79 G CA 0.526 45.847 45.100 0.369 0.000 0.641 79 G HN 0.509 nan 8.290 nan 0.000 0.527 80 D N 0.006 120.600 120.400 0.324 0.000 2.277 80 D HA 0.141 4.781 4.640 -0.000 0.000 0.208 80 D C 1.049 177.422 176.300 0.123 0.000 0.962 80 D CA 0.708 54.842 54.000 0.225 0.000 0.865 80 D CB 0.236 41.188 40.800 0.253 0.000 0.939 80 D HN 0.519 nan 8.370 nan 0.000 0.510 81 L N -0.061 121.263 121.223 0.168 0.000 2.482 81 L HA 0.473 4.813 4.340 -0.000 0.000 0.263 81 L C -1.559 175.356 176.870 0.076 0.000 0.957 81 L CA -1.326 53.503 54.840 -0.018 0.000 0.836 81 L CB 2.212 44.347 42.059 0.126 0.000 1.324 81 L HN 0.014 nan 8.230 nan 0.000 0.406 82 Y N 1.661 121.934 120.300 -0.045 0.000 2.573 82 Y HA 0.671 5.221 4.550 -0.000 0.000 0.328 82 Y C -3.110 172.656 175.900 -0.223 0.000 1.170 82 Y CA -2.487 55.581 58.100 -0.055 0.000 1.078 82 Y CB 0.569 39.088 38.460 0.098 0.000 1.341 82 Y HN 0.273 nan 8.280 nan 0.000 0.459 83 P HA 0.226 nan 4.420 nan 0.000 0.274 83 P C 0.320 177.667 177.300 0.079 0.000 1.231 83 P CA -0.160 62.865 63.100 -0.126 0.000 0.790 83 P CB 2.417 34.033 31.700 -0.139 0.000 0.951 84 V N -1.782 118.141 119.914 0.016 0.000 3.548 84 V HA 0.168 4.288 4.120 -0.000 0.000 0.279 84 V C 0.855 176.950 176.094 0.001 0.000 1.446 84 V CA 0.630 62.961 62.300 0.051 0.000 1.023 84 V CB -0.464 31.390 31.823 0.052 0.000 0.820 84 V HN 0.670 nan 8.190 nan 0.000 0.438 85 T N -1.830 112.711 114.554 -0.021 0.000 2.927 85 T HA 0.525 4.875 4.350 -0.000 0.000 0.281 85 T C 0.873 175.534 174.700 -0.064 0.000 0.998 85 T CA 0.139 62.219 62.100 -0.035 0.000 1.019 85 T CB 2.184 71.049 68.868 -0.006 0.000 1.061 85 T HN 0.163 nan 8.240 nan 0.000 0.518 86 L N 0.327 121.455 121.223 -0.158 0.000 2.046 86 L HA 0.165 4.505 4.340 -0.000 0.000 0.208 86 L C 2.123 178.813 176.870 -0.300 0.000 1.077 86 L CA 1.450 56.113 54.840 -0.296 0.000 0.747 86 L CB -1.188 40.575 42.059 -0.495 0.000 0.896 86 L HN 0.858 nan 8.230 nan 0.000 0.432 87 W N -0.375 120.931 121.300 0.009 0.000 2.436 87 W HA 0.043 4.703 4.660 -0.000 0.000 0.284 87 W C 2.413 178.946 176.519 0.023 0.000 1.225 87 W CA 0.650 58.006 57.345 0.017 0.000 1.271 87 W CB -0.633 28.833 29.460 0.010 0.000 1.114 87 W HN 0.305 nan 8.180 nan 0.000 0.559 88 G N 0.646 109.550 108.800 0.173 0.000 2.421 88 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 88 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 88 G C 1.484 176.456 174.900 0.120 0.000 1.171 88 G CA 0.784 45.932 45.100 0.081 0.000 0.775 88 G HN 0.173 nan 8.290 nan 0.000 0.543 89 R N -0.726 119.827 120.500 0.088 0.000 2.092 89 R HA -0.016 4.324 4.340 -0.000 0.000 0.231 89 R C 2.669 179.051 176.300 0.138 0.000 1.119 89 R CA 1.107 57.274 56.100 0.112 0.000 0.970 89 R CB -0.647 29.679 30.300 0.042 0.000 0.864 89 R HN 0.365 nan 8.270 nan 0.000 0.440 90 C N -0.064 119.314 119.300 0.129 0.000 2.429 90 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 90 C C 2.643 177.764 174.990 0.219 0.000 1.262 90 C CA 0.554 59.676 59.018 0.172 0.000 1.733 90 C CB -0.571 27.329 27.740 0.266 0.000 2.010 90 C HN 0.304 nan 8.230 nan 0.000 0.483 91 V N 1.129 121.202 119.914 0.264 0.000 2.490 91 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 91 V C 2.619 178.899 176.094 0.311 0.000 1.061 91 V CA 2.091 64.556 62.300 0.276 0.000 1.064 91 V CB -1.096 30.906 31.823 0.299 0.000 0.670 91 V HN 0.619 nan 8.190 nan 0.000 0.461 92 A N -0.274 122.772 122.820 0.376 0.000 1.877 92 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 92 A C 2.395 180.071 177.584 0.153 0.000 1.186 92 A CA 1.989 54.252 52.037 0.375 0.000 0.620 92 A CB -0.666 18.622 19.000 0.480 0.000 0.822 92 A HN 0.324 nan 8.150 nan 0.000 0.443 93 V N -0.250 119.745 119.914 0.135 0.000 2.287 93 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 93 V C 2.594 178.723 176.094 0.060 0.000 1.053 93 V CA 2.109 64.456 62.300 0.078 0.000 1.027 93 V CB -0.843 31.023 31.823 0.072 0.000 0.646 93 V HN 0.378 nan 8.190 nan 0.000 0.447 94 V N -0.387 119.576 119.914 0.082 0.000 2.287 94 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 94 V C 2.405 178.517 176.094 0.030 0.000 1.053 94 V CA 2.034 64.371 62.300 0.062 0.000 1.027 94 V CB -0.480 31.393 31.823 0.084 0.000 0.646 94 V HN 0.411 nan 8.190 nan 0.000 0.447 95 V N -0.417 119.510 119.914 0.021 0.000 2.295 95 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 95 V C 2.370 178.426 176.094 -0.065 0.000 1.049 95 V CA 2.498 64.769 62.300 -0.047 0.000 1.024 95 V CB -0.607 31.129 31.823 -0.144 0.000 0.648 95 V HN 0.466 nan 8.190 nan 0.000 0.447 96 M N -0.556 119.009 119.600 -0.058 0.000 2.073 96 M HA -0.193 4.287 4.480 -0.000 0.000 0.258 96 M C 2.221 178.513 176.300 -0.013 0.000 1.070 96 M CA 1.878 57.150 55.300 -0.047 0.000 1.103 96 M CB -0.769 31.814 32.600 -0.029 0.000 1.321 96 M HN 0.221 nan 8.290 nan 0.000 0.405 97 V N 0.495 120.409 119.914 -0.001 0.000 2.343 97 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 97 V C 2.682 178.777 176.094 0.001 0.000 1.051 97 V CA 2.013 64.317 62.300 0.006 0.000 1.036 97 V CB -1.306 30.524 31.823 0.012 0.000 0.654 97 V HN 0.545 nan 8.190 nan 0.000 0.451 98 A N 0.535 123.349 122.820 -0.010 0.000 1.877 98 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 98 A C 2.448 180.007 177.584 -0.042 0.000 1.186 98 A CA 1.982 54.001 52.037 -0.029 0.000 0.620 98 A CB -1.323 17.657 19.000 -0.034 0.000 0.822 98 A HN 0.514 nan 8.150 nan 0.000 0.443 99 G N 0.053 108.844 108.800 -0.016 0.000 2.446 99 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 99 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 99 G C 1.546 176.552 174.900 0.177 0.000 1.168 99 G CA 1.182 46.314 45.100 0.055 0.000 0.771 99 G HN 0.472 nan 8.290 nan 0.000 0.551 100 I N 0.766 121.408 120.570 0.119 0.000 2.179 100 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 100 I C 3.011 179.182 176.117 0.090 0.000 1.088 100 I CA 1.589 62.962 61.300 0.122 0.000 1.357 100 I CB -0.584 37.447 38.000 0.052 0.000 1.051 100 I HN 0.125 nan 8.210 nan 0.000 0.409 101 T N 0.161 114.734 114.554 0.032 0.000 2.708 101 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 101 T C 2.121 176.810 174.700 -0.018 0.000 1.037 101 T CA 1.755 63.859 62.100 0.006 0.000 1.146 101 T CB -0.211 68.650 68.868 -0.011 0.000 0.865 101 T HN 0.297 nan 8.240 nan 0.000 0.435 102 S N 1.277 116.929 115.700 -0.081 0.000 2.351 102 S HA -0.077 4.393 4.470 -0.000 0.000 0.220 102 S C 1.750 176.250 174.600 -0.166 0.000 1.035 102 S CA 1.350 59.439 58.200 -0.186 0.000 1.031 102 S CB -0.707 62.272 63.200 -0.368 0.000 0.928 102 S HN 0.483 nan 8.310 nan 0.000 0.433 103 F N 1.704 121.645 119.950 -0.015 0.000 2.216 103 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 103 F C 2.647 178.441 175.800 -0.009 0.000 1.085 103 F CA 0.758 58.752 58.000 -0.009 0.000 1.326 103 F CB -0.739 38.252 39.000 -0.014 0.000 1.027 103 F HN 0.327 nan 8.300 nan 0.000 0.497 104 G N -0.205 108.687 108.800 0.154 0.000 2.421 104 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 104 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 104 G C 1.620 176.541 174.900 0.034 0.000 1.143 104 G CA 0.408 45.556 45.100 0.080 0.000 0.784 104 G HN 0.368 nan 8.290 nan 0.000 0.541 105 L N 0.419 121.649 121.223 0.012 0.000 2.201 105 L HA 0.036 4.376 4.340 -0.000 0.000 0.212 105 L C 2.760 179.616 176.870 -0.023 0.000 1.105 105 L CA 0.655 55.484 54.840 -0.020 0.000 0.775 105 L CB -0.008 42.030 42.059 -0.035 0.000 0.913 105 L HN 0.083 nan 8.230 nan 0.000 0.440 106 V N -0.654 119.266 119.914 0.011 0.000 2.323 106 V HA -0.267 3.853 4.120 -0.000 0.000 0.244 106 V C 2.506 178.609 176.094 0.015 0.000 1.041 106 V CA 2.258 64.577 62.300 0.032 0.000 1.025 106 V CB -0.484 31.397 31.823 0.097 0.000 0.656 106 V HN 0.505 nan 8.190 nan 0.000 0.451 107 T N 0.518 115.096 114.554 0.040 0.000 2.699 107 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 107 T C 1.996 176.670 174.700 -0.043 0.000 1.036 107 T CA 1.822 63.934 62.100 0.019 0.000 1.147 107 T CB -0.454 68.437 68.868 0.038 0.000 0.862 107 T HN 0.578 nan 8.240 nan 0.000 0.446 108 A N 1.123 123.912 122.820 -0.051 0.000 1.933 108 A HA 0.166 4.486 4.320 -0.000 0.000 0.218 108 A C 2.602 180.088 177.584 -0.163 0.000 1.175 108 A CA 1.817 53.801 52.037 -0.089 0.000 0.628 108 A CB -0.946 18.012 19.000 -0.071 0.000 0.814 108 A HN 0.525 nan 8.150 nan 0.000 0.444 109 A N -0.317 122.388 122.820 -0.193 0.000 1.929 109 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 109 A C 2.101 179.447 177.584 -0.398 0.000 1.176 109 A CA 1.258 53.076 52.037 -0.365 0.000 0.628 109 A CB -0.515 18.192 19.000 -0.489 0.000 0.816 109 A HN 0.455 nan 8.150 nan 0.000 0.444 110 L N -0.840 120.239 121.223 -0.240 0.000 2.131 110 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 110 L C 3.031 179.601 176.870 -0.499 0.000 1.092 110 L CA 0.960 55.639 54.840 -0.268 0.000 0.759 110 L CB -0.545 41.382 42.059 -0.220 0.000 0.903 110 L HN 0.477 nan 8.230 nan 0.000 0.435 111 A N -0.257 122.396 122.820 -0.277 0.000 1.872 111 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 111 A C 2.330 179.829 177.584 -0.141 0.000 1.187 111 A CA 2.028 53.967 52.037 -0.162 0.000 0.614 111 A CB -0.863 18.091 19.000 -0.077 0.000 0.826 111 A HN 0.332 nan 8.150 nan 0.000 0.442 112 T N -1.333 113.079 114.554 -0.236 0.000 2.803 112 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 112 T C 1.463 176.053 174.700 -0.183 0.000 1.052 112 T CA 1.580 63.476 62.100 -0.339 0.000 1.136 112 T CB -0.313 68.093 68.868 -0.771 0.000 0.864 112 T HN 0.722 nan 8.240 nan 0.000 0.467 113 W N 1.510 122.650 121.300 -0.267 0.000 2.378 113 W HA 0.007 4.667 4.660 -0.000 0.000 0.313 113 W C 1.504 178.131 176.519 0.181 0.000 1.197 113 W CA 0.368 57.748 57.345 0.058 0.000 1.304 113 W CB -0.833 28.749 29.460 0.203 0.000 1.148 113 W HN 0.149 nan 8.180 nan 0.000 0.494 114 F N 0.372 120.268 119.950 -0.090 0.000 2.102 114 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 114 F C 2.482 178.184 175.800 -0.164 0.000 1.105 114 F CA 1.374 59.208 58.000 -0.277 0.000 1.239 114 F CB -1.649 37.247 39.000 -0.173 0.000 0.991 114 F HN -0.283 nan 8.300 nan 0.000 0.474 115 V N 0.176 120.150 119.914 0.100 0.000 2.287 115 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 115 V C 2.705 178.811 176.094 0.020 0.000 1.053 115 V CA 2.082 64.403 62.300 0.035 0.000 1.027 115 V CB -1.507 30.318 31.823 0.003 0.000 0.646 115 V HN 0.455 nan 8.190 nan 0.000 0.447 116 G N -0.441 108.377 108.800 0.030 0.000 2.432 116 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 116 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 116 G C 1.718 176.651 174.900 0.054 0.000 1.135 116 G CA 0.751 45.884 45.100 0.055 0.000 0.767 116 G HN 0.409 nan 8.290 nan 0.000 0.550 117 R N 0.751 121.267 120.500 0.027 0.000 2.210 117 R HA 0.054 4.394 4.340 -0.000 0.000 0.203 117 R C 2.094 178.358 176.300 -0.060 0.000 1.010 117 R CA 1.271 57.363 56.100 -0.014 0.000 1.008 117 R CB -0.182 30.068 30.300 -0.083 0.000 0.923 117 R HN 0.344 nan 8.270 nan 0.000 0.469 118 E N 0.742 120.904 120.200 -0.064 0.000 2.208 118 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 118 E C 1.665 178.208 176.600 -0.094 0.000 0.988 118 E CA 1.123 57.474 56.400 -0.081 0.000 0.828 118 E CB 0.098 29.761 29.700 -0.062 0.000 0.763 118 E HN 0.246 nan 8.360 nan 0.000 0.478 119 Q N 0.377 120.133 119.800 -0.074 0.000 2.224 119 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 119 Q C 1.838 177.680 176.000 -0.263 0.000 0.970 119 Q CA 1.279 57.001 55.803 -0.135 0.000 0.865 119 Q CB -0.058 28.688 28.738 0.014 0.000 0.922 119 Q HN 0.544 nan 8.270 nan 0.000 0.445 120 E N 0.695 120.816 120.200 -0.131 0.000 2.046 120 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 120 E C 1.888 178.412 176.600 -0.126 0.000 0.982 120 E CA 0.296 56.633 56.400 -0.106 0.000 0.800 120 E CB -0.146 29.536 29.700 -0.030 0.000 0.756 120 E HN 0.158 nan 8.360 nan 0.000 0.449 121 R N 1.051 121.485 120.500 -0.110 0.000 2.397 121 R HA -0.104 4.236 4.340 -0.000 0.000 0.213 121 R C 1.248 177.478 176.300 -0.116 0.000 1.102 121 R CA 0.843 56.885 56.100 -0.095 0.000 1.040 121 R CB 0.095 30.342 30.300 -0.089 0.000 0.844 121 R HN 0.044 nan 8.270 nan 0.000 0.478 122 R N -2.424 117.959 120.500 -0.195 0.000 2.521 122 R HA 0.229 4.569 4.340 -0.000 0.000 0.289 122 R C 0.797 176.932 176.300 -0.276 0.000 0.936 122 R CA 0.337 56.304 56.100 -0.222 0.000 1.089 122 R CB 1.620 31.761 30.300 -0.266 0.000 1.348 122 R HN 0.346 nan 8.270 nan 0.000 0.536 123 G N 0.945 109.571 108.800 -0.290 0.000 2.475 123 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.198 123 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.198 123 G C -0.128 174.722 174.900 -0.083 0.000 2.226 123 G CA -0.245 44.775 45.100 -0.133 0.000 1.626 123 G HN 0.264 nan 8.290 nan 0.000 0.534 124 H N 0.000 119.076 119.070 0.010 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.056 56.048 0.013 0.000 1.023 124 H CB 0.000 29.768 29.762 0.010 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496