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 1e6e_1_D DATA FIRST_RESID 5 DATA SEQUENCE DKITVHFINR DGETLTTKGK IGDSLLDVVV QNNLDIDGFG ACEGTLACST DATA SEQUENCE CHLIFEQHIF EKLEAITDEE NDMLDLAYGL TDRSRLGCQI CLTKAMDNMT DATA SEQUENCE VRVPDA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.304 176.300 0.007 0.000 2.045 5 D CA 0.000 54.006 54.000 0.009 0.000 0.868 5 D CB 0.000 nan 40.800 nan 0.000 0.688 6 K N 0.306 120.710 120.400 0.007 0.000 2.166 6 K HA 0.252 4.572 4.320 0.000 0.000 0.201 6 K C 1.320 177.921 176.600 0.001 0.000 1.052 6 K CA 0.649 56.939 56.287 0.005 0.000 0.969 6 K CB 0.241 32.746 32.500 0.007 0.000 0.761 6 K HN 0.774 nan 8.250 nan 0.000 0.459 7 I N -0.284 120.284 120.570 -0.003 0.000 2.750 7 I HA 0.382 4.552 4.170 0.000 0.000 0.308 7 I C -0.996 175.096 176.117 -0.041 0.000 1.016 7 I CA -0.889 60.401 61.300 -0.017 0.000 1.098 7 I CB 2.291 40.282 38.000 -0.015 0.000 1.279 7 I HN -0.256 nan 8.210 nan 0.000 0.454 8 T N 3.950 118.456 114.554 -0.080 0.000 2.829 8 T HA 0.600 4.950 4.350 0.000 0.000 0.282 8 T C -0.395 174.126 174.700 -0.298 0.000 0.990 8 T CA -0.405 61.598 62.100 -0.161 0.000 1.028 8 T CB 1.663 70.431 68.868 -0.167 0.000 0.951 8 T HN 0.437 nan 8.240 nan 0.000 0.460 9 V N 4.363 124.075 119.914 -0.337 0.000 2.577 9 V HA 0.361 4.481 4.120 0.000 0.000 0.303 9 V C -0.746 175.042 176.094 -0.509 0.000 1.042 9 V CA -1.026 61.003 62.300 -0.452 0.000 0.872 9 V CB 1.672 33.282 31.823 -0.356 0.000 0.998 9 V HN 0.853 nan 8.190 nan 0.000 0.423 10 H N 4.402 123.313 119.070 -0.265 0.000 2.519 10 H HA 0.489 5.045 4.556 0.000 0.000 0.316 10 H C -1.094 174.042 175.328 -0.321 0.000 1.065 10 H CA -0.488 55.461 56.048 -0.166 0.000 1.264 10 H CB 1.081 30.782 29.762 -0.102 0.000 1.413 10 H HN 0.451 nan 8.280 nan 0.000 0.465 11 F N 2.597 122.542 119.950 -0.007 0.000 2.427 11 F HA 0.318 4.845 4.527 0.000 0.000 0.346 11 F C 0.909 176.676 175.800 -0.055 0.000 1.120 11 F CA -0.670 57.282 58.000 -0.081 0.000 1.033 11 F CB 1.262 40.174 39.000 -0.147 0.000 1.126 11 F HN 0.356 nan 8.300 nan 0.000 0.462 12 I N 4.205 124.822 120.570 0.078 0.000 2.256 12 I HA 0.054 4.224 4.170 0.000 0.000 0.294 12 I C 0.623 176.765 176.117 0.041 0.000 1.127 12 I CA -0.402 60.921 61.300 0.038 0.000 1.247 12 I CB -0.287 37.710 38.000 -0.005 0.000 1.460 12 I HN 0.630 nan 8.210 nan 0.000 0.511 13 N N 5.292 124.017 118.700 0.042 0.000 2.174 13 N HA -0.183 4.557 4.740 0.000 0.000 0.229 13 N C 1.387 176.911 175.510 0.023 0.000 1.259 13 N CA 0.583 53.646 53.050 0.021 0.000 0.859 13 N CB 0.662 39.153 38.487 0.007 0.000 1.086 13 N HN 0.567 nan 8.380 nan 0.000 0.446 14 R N 0.490 121.007 120.500 0.029 0.000 2.244 14 R HA -0.225 4.115 4.340 0.000 0.000 0.252 14 R C -0.415 175.904 176.300 0.032 0.000 1.177 14 R CA 2.351 58.476 56.100 0.041 0.000 1.004 14 R CB -0.241 30.088 30.300 0.048 0.000 0.873 14 R HN 0.734 nan 8.270 nan 0.000 0.469 15 D N -2.702 117.711 120.400 0.021 0.000 2.468 15 D HA 0.296 4.936 4.640 0.000 0.000 0.272 15 D C 0.505 176.811 176.300 0.009 0.000 1.221 15 D CA -0.002 54.008 54.000 0.016 0.000 0.860 15 D CB 1.061 41.871 40.800 0.016 0.000 1.190 15 D HN 0.119 nan 8.370 nan 0.000 0.509 16 G N 1.282 110.085 108.800 0.007 0.000 2.746 16 G HA2 -0.422 3.538 3.960 0.000 0.000 0.236 16 G HA3 -0.422 3.538 3.960 0.000 0.000 0.236 16 G C 0.363 175.264 174.900 0.002 0.000 1.172 16 G CA 0.487 45.588 45.100 0.001 0.000 0.736 16 G HN 0.583 nan 8.290 nan 0.000 0.519 17 E N 1.260 121.462 120.200 0.004 0.000 2.604 17 E HA 0.284 4.635 4.350 0.000 0.000 0.267 17 E C -0.183 176.426 176.600 0.014 0.000 0.970 17 E CA 1.050 57.454 56.400 0.006 0.000 0.956 17 E CB 0.219 29.922 29.700 0.005 0.000 0.939 17 E HN 0.226 nan 8.360 nan 0.000 0.465 18 T N 3.969 118.532 114.554 0.015 0.000 2.788 18 T HA 0.349 4.699 4.350 0.000 0.000 0.296 18 T C -0.260 174.475 174.700 0.059 0.000 1.009 18 T CA -0.574 61.545 62.100 0.032 0.000 0.949 18 T CB 0.194 69.061 68.868 -0.001 0.000 0.946 18 T HN 0.211 nan 8.240 nan 0.000 0.453 19 L N 3.499 124.783 121.223 0.101 0.000 2.282 19 L HA 0.538 4.878 4.340 0.000 0.000 0.288 19 L C 0.370 177.360 176.870 0.200 0.000 1.033 19 L CA -0.708 54.197 54.840 0.107 0.000 0.807 19 L CB 1.263 43.352 42.059 0.050 0.000 1.209 19 L HN 0.500 nan 8.230 nan 0.000 0.423 20 T N 1.216 115.872 114.554 0.171 0.000 2.829 20 T HA 0.598 4.948 4.350 0.000 0.000 0.280 20 T C -0.142 174.626 174.700 0.113 0.000 0.999 20 T CA -0.370 61.854 62.100 0.206 0.000 0.983 20 T CB 2.204 71.241 68.868 0.282 0.000 0.968 20 T HN 0.698 nan 8.240 nan 0.000 0.446 21 T N 1.810 116.415 114.554 0.086 0.000 2.665 21 T HA 0.591 4.941 4.350 0.000 0.000 0.303 21 T C -1.779 172.936 174.700 0.025 0.000 1.334 21 T CA -0.765 61.367 62.100 0.055 0.000 1.011 21 T CB 1.362 70.263 68.868 0.056 0.000 1.573 21 T HN 0.509 nan 8.240 nan 0.000 0.492 22 K N -0.164 120.249 120.400 0.022 0.000 2.385 22 K HA 0.734 5.054 4.320 0.000 0.000 0.248 22 K C -0.787 175.827 176.600 0.024 0.000 0.955 22 K CA -1.085 55.208 56.287 0.010 0.000 0.816 22 K CB 2.278 34.779 32.500 0.002 0.000 1.250 22 K HN 0.817 nan 8.250 nan 0.000 0.434 23 G N 1.114 109.928 108.800 0.022 0.000 2.720 23 G HA2 0.343 4.303 3.960 0.000 0.000 0.295 23 G HA3 0.343 4.303 3.960 0.000 0.000 0.295 23 G C -1.510 173.404 174.900 0.023 0.000 1.437 23 G CA -0.895 44.223 45.100 0.030 0.000 0.886 23 G HN 0.530 nan 8.290 nan 0.000 0.509 24 K N 0.164 120.578 120.400 0.024 0.000 2.090 24 K HA 0.612 4.932 4.320 0.000 0.000 0.250 24 K C -0.341 176.273 176.600 0.024 0.000 1.004 24 K CA -0.797 55.502 56.287 0.020 0.000 0.919 24 K CB 1.319 33.829 32.500 0.017 0.000 1.045 24 K HN 0.166 nan 8.250 nan 0.000 0.471 25 I N 1.314 121.896 120.570 0.020 0.000 2.815 25 I HA -0.012 4.158 4.170 0.000 0.000 0.291 25 I C 1.482 177.613 176.117 0.024 0.000 1.209 25 I CA 1.898 63.211 61.300 0.022 0.000 1.431 25 I CB 0.288 38.298 38.000 0.016 0.000 1.351 25 I HN 1.053 nan 8.210 nan 0.000 0.585 26 G N 3.905 112.722 108.800 0.028 0.000 2.345 26 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 26 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 26 G C 0.167 175.091 174.900 0.039 0.000 1.058 26 G CA -0.153 44.964 45.100 0.029 0.000 0.632 26 G HN 0.557 nan 8.290 nan 0.000 0.508 27 D N 2.046 122.473 120.400 0.045 0.000 2.443 27 D HA 0.458 5.098 4.640 0.000 0.000 0.239 27 D C 1.188 177.535 176.300 0.079 0.000 1.136 27 D CA 0.918 54.952 54.000 0.057 0.000 0.879 27 D CB 1.341 42.175 40.800 0.056 0.000 1.195 27 D HN 0.712 nan 8.370 nan 0.000 0.443 28 S N 1.098 116.852 115.700 0.091 0.000 2.632 28 S HA 0.200 4.670 4.470 0.000 0.000 0.267 28 S C 1.447 176.148 174.600 0.168 0.000 1.276 28 S CA -0.822 57.453 58.200 0.125 0.000 0.998 28 S CB 0.812 64.082 63.200 0.117 0.000 0.953 28 S HN 0.445 nan 8.310 nan 0.000 0.547 29 L N 0.595 121.960 121.223 0.237 0.000 2.362 29 L HA -0.026 4.314 4.340 0.000 0.000 0.219 29 L C 2.205 179.256 176.870 0.302 0.000 1.134 29 L CA 0.481 55.508 54.840 0.311 0.000 0.807 29 L CB -0.610 41.694 42.059 0.408 0.000 0.927 29 L HN 0.678 nan 8.230 nan 0.000 0.447 30 L N -0.401 121.006 121.223 0.307 0.000 2.131 30 L HA -0.126 4.214 4.340 0.000 0.000 0.206 30 L C 2.024 178.992 176.870 0.164 0.000 1.087 30 L CA 1.728 56.773 54.840 0.342 0.000 0.767 30 L CB -0.473 41.740 42.059 0.258 0.000 0.917 30 L HN 0.175 nan 8.230 nan 0.000 0.441 31 D N -0.789 119.682 120.400 0.118 0.000 2.117 31 D HA -0.136 4.504 4.640 0.000 0.000 0.198 31 D C 2.309 178.629 176.300 0.033 0.000 0.982 31 D CA 1.523 55.563 54.000 0.066 0.000 0.828 31 D CB -0.169 40.668 40.800 0.062 0.000 0.967 31 D HN 0.279 nan 8.370 nan 0.000 0.464 32 V N 1.237 121.182 119.914 0.051 0.000 2.287 32 V HA -0.224 3.896 4.120 0.000 0.000 0.248 32 V C 2.751 178.772 176.094 -0.123 0.000 1.053 32 V CA 1.174 63.489 62.300 0.024 0.000 1.027 32 V CB -0.553 31.363 31.823 0.153 0.000 0.646 32 V HN 0.045 nan 8.190 nan 0.000 0.447 33 V N -0.474 119.287 119.914 -0.256 0.000 2.295 33 V HA -0.210 3.910 4.120 0.000 0.000 0.246 33 V C 2.355 178.309 176.094 -0.233 0.000 1.049 33 V CA 1.962 63.977 62.300 -0.475 0.000 1.024 33 V CB -0.410 30.975 31.823 -0.731 0.000 0.648 33 V HN 0.390 nan 8.190 nan 0.000 0.447 34 V N -0.425 119.433 119.914 -0.093 0.000 2.255 34 V HA -0.266 3.854 4.120 0.000 0.000 0.243 34 V C 2.420 178.492 176.094 -0.037 0.000 1.038 34 V CA 1.945 64.223 62.300 -0.037 0.000 1.008 34 V CB -0.786 31.050 31.823 0.021 0.000 0.645 34 V HN 0.548 nan 8.190 nan 0.000 0.449 35 Q N 0.315 120.101 119.800 -0.024 0.000 2.297 35 Q HA -0.167 4.173 4.340 0.000 0.000 0.208 35 Q C 1.380 177.362 176.000 -0.029 0.000 0.981 35 Q CA 1.225 57.018 55.803 -0.017 0.000 0.876 35 Q CB -0.208 28.529 28.738 -0.002 0.000 0.921 35 Q HN 0.624 nan 8.270 nan 0.000 0.446 36 N N 0.431 119.099 118.700 -0.055 0.000 2.230 36 N HA 0.026 4.766 4.740 0.000 0.000 0.202 36 N C -0.524 174.942 175.510 -0.074 0.000 1.119 36 N CA 0.062 53.077 53.050 -0.059 0.000 0.851 36 N CB 0.483 38.928 38.487 -0.069 0.000 0.990 36 N HN 0.162 nan 8.380 nan 0.000 0.497 37 N N 1.050 119.704 118.700 -0.077 0.000 2.725 37 N HA -0.185 4.555 4.740 0.000 0.000 0.251 37 N C -0.654 174.796 175.510 -0.101 0.000 1.031 37 N CA 0.541 53.547 53.050 -0.073 0.000 0.720 37 N CB -1.484 36.975 38.487 -0.046 0.000 0.930 37 N HN 0.393 nan 8.380 nan 0.000 0.543 38 L N 0.269 121.392 121.223 -0.167 0.000 2.367 38 L HA 0.056 4.396 4.340 0.000 0.000 0.275 38 L C 1.054 177.819 176.870 -0.174 0.000 1.129 38 L CA 0.029 54.745 54.840 -0.208 0.000 0.839 38 L CB 0.621 42.448 42.059 -0.386 0.000 1.133 38 L HN 0.061 nan 8.230 nan 0.000 0.453 39 D N 5.500 125.827 120.400 -0.121 0.000 2.545 39 D HA 0.255 4.895 4.640 0.000 0.000 0.227 39 D C -0.076 176.171 176.300 -0.088 0.000 1.150 39 D CA -0.241 53.710 54.000 -0.081 0.000 1.046 39 D CB -0.532 40.238 40.800 -0.049 0.000 1.098 39 D HN 0.369 nan 8.370 nan 0.000 0.502 40 I N 2.354 122.858 120.570 -0.110 0.000 2.390 40 I HA 0.238 4.408 4.170 0.000 0.000 0.283 40 I C -0.127 176.009 176.117 0.031 0.000 1.016 40 I CA -1.055 60.195 61.300 -0.083 0.000 1.151 40 I CB 1.429 39.273 38.000 -0.260 0.000 1.293 40 I HN 0.243 nan 8.210 nan 0.000 0.458 41 D N 5.907 126.333 120.400 0.044 0.000 3.061 41 D HA 0.036 4.676 4.640 0.000 0.000 0.226 41 D C 1.323 177.681 176.300 0.098 0.000 1.168 41 D CA 1.163 55.199 54.000 0.059 0.000 0.822 41 D CB 0.169 40.998 40.800 0.048 0.000 1.152 41 D HN 0.882 nan 8.370 nan 0.000 0.555 42 G N 2.591 111.436 108.800 0.076 0.000 2.422 42 G HA2 -0.329 3.631 3.960 0.000 0.000 0.301 42 G HA3 -0.329 3.631 3.960 0.000 0.000 0.301 42 G C 0.008 174.974 174.900 0.110 0.000 0.981 42 G CA -0.289 44.854 45.100 0.072 0.000 0.994 42 G HN 0.504 nan 8.290 nan 0.000 0.514 43 F N 0.745 120.689 119.950 -0.009 0.000 2.421 43 F HA 0.484 5.011 4.527 0.000 0.000 0.358 43 F C 1.110 176.910 175.800 0.000 0.000 1.115 43 F CA 0.356 58.356 58.000 -0.001 0.000 1.160 43 F CB 0.892 39.875 39.000 -0.028 0.000 1.123 43 F HN 0.899 nan 8.300 nan 0.000 0.508 44 G N 4.360 113.029 108.800 -0.218 0.000 2.255 44 G HA2 -0.149 3.811 3.960 0.000 0.000 0.239 44 G HA3 -0.149 3.811 3.960 0.000 0.000 0.239 44 G C 0.746 175.626 174.900 -0.034 0.000 1.083 44 G CA 0.089 45.127 45.100 -0.105 0.000 0.826 44 G HN 1.266 nan 8.290 nan 0.000 0.493 45 A N -0.414 122.376 122.820 -0.050 0.000 1.883 45 A HA -0.044 4.276 4.320 0.000 0.000 0.217 45 A C 2.757 180.329 177.584 -0.019 0.000 1.186 45 A CA 2.719 54.742 52.037 -0.023 0.000 0.624 45 A CB -0.919 18.064 19.000 -0.028 0.000 0.822 45 A HN 2.070 nan 8.150 nan 0.000 0.444 46 C N -1.135 118.148 119.300 -0.029 0.000 2.626 46 C HA 0.423 4.883 4.460 0.000 0.000 0.266 46 C C 0.613 175.597 174.990 -0.011 0.000 1.317 46 C CA 0.277 59.284 59.018 -0.018 0.000 1.716 46 C CB -1.652 26.075 27.740 -0.022 0.000 1.819 46 C HN 0.646 nan 8.230 nan 0.000 0.578 47 E N 0.267 120.463 120.200 -0.008 0.000 2.416 47 E HA -0.145 4.205 4.350 0.000 0.000 0.249 47 E C 0.892 177.499 176.600 0.010 0.000 1.124 47 E CA 0.649 57.053 56.400 0.008 0.000 0.732 47 E CB -1.938 27.769 29.700 0.012 0.000 1.286 47 E HN 1.482 nan 8.360 nan 0.000 0.394 48 G N 0.528 109.327 108.800 -0.001 0.000 2.272 48 G HA2 -0.341 3.619 3.960 0.000 0.000 0.280 48 G HA3 -0.341 3.619 3.960 0.000 0.000 0.280 48 G C 0.399 175.302 174.900 0.006 0.000 1.067 48 G CA 0.863 45.968 45.100 0.008 0.000 0.902 48 G HN 0.753 nan 8.290 nan 0.000 0.500 49 T N -2.427 112.125 114.554 -0.003 0.000 3.339 49 T HA 0.514 4.864 4.350 0.000 0.000 0.292 49 T C 1.068 175.765 174.700 -0.006 0.000 1.012 49 T CA 0.310 62.408 62.100 -0.002 0.000 0.937 49 T CB -0.054 68.814 68.868 -0.002 0.000 1.164 49 T HN 1.280 nan 8.240 nan 0.000 0.509 50 L N 0.004 121.221 121.223 -0.010 0.000 3.739 50 L HA -0.253 4.087 4.340 0.000 0.000 0.442 50 L C 1.241 178.102 176.870 -0.014 0.000 1.241 50 L CA 0.543 55.376 54.840 -0.013 0.000 0.819 50 L CB -1.708 40.347 42.059 -0.008 0.000 1.679 50 L HN 0.611 nan 8.230 nan 0.000 0.889 51 A N -1.449 121.361 122.820 -0.018 0.000 2.545 51 A HA 0.510 4.830 4.320 0.000 0.000 0.263 51 A C 0.589 178.161 177.584 -0.021 0.000 1.202 51 A CA 0.456 52.483 52.037 -0.016 0.000 0.959 51 A CB 0.272 19.264 19.000 -0.013 0.000 1.124 51 A HN 0.736 nan 8.150 nan 0.000 0.543 52 C N -4.026 115.257 119.300 -0.028 0.000 3.214 52 C HA 0.862 5.322 4.460 0.000 0.000 0.378 52 C C 0.747 175.713 174.990 -0.039 0.000 2.231 52 C CA 0.418 59.416 59.018 -0.033 0.000 1.192 52 C CB 0.979 28.694 27.740 -0.042 0.000 2.621 52 C HN 0.459 nan 8.230 nan 0.000 0.433 53 S N -1.057 114.618 115.700 -0.041 0.000 2.911 53 S HA 0.128 4.598 4.470 0.000 0.000 0.261 53 S C 1.139 175.722 174.600 -0.028 0.000 1.021 53 S CA 0.949 59.129 58.200 -0.033 0.000 1.222 53 S CB -0.528 62.663 63.200 -0.015 0.000 1.171 53 S HN 1.416 nan 8.310 nan 0.000 0.669 54 T N -0.624 113.879 114.554 -0.086 0.000 3.051 54 T HA -0.068 4.282 4.350 0.000 0.000 0.269 54 T C 1.703 176.156 174.700 -0.413 0.000 1.127 54 T CA 1.088 63.106 62.100 -0.137 0.000 1.107 54 T CB -1.259 67.537 68.868 -0.121 0.000 0.898 54 T HN 0.693 nan 8.240 nan 0.000 0.517 55 C N 0.501 119.482 119.300 -0.532 0.000 2.693 55 C HA 0.388 4.848 4.460 0.000 0.000 0.286 55 C C 1.078 175.904 174.990 -0.272 0.000 1.277 55 C CA -1.637 56.727 59.018 -1.089 0.000 1.705 55 C CB -2.619 24.701 27.740 -0.701 0.000 1.879 55 C HN 0.666 nan 8.230 nan 0.000 0.607 56 H N 1.365 120.358 119.070 -0.128 0.000 3.070 56 H HA 0.377 4.933 4.556 0.000 0.000 0.313 56 H C -0.806 174.639 175.328 0.196 0.000 0.997 56 H CA 0.282 56.373 56.048 0.070 0.000 1.438 56 H CB 0.262 30.064 29.762 0.067 0.000 1.455 56 H HN 0.527 nan 8.280 nan 0.000 0.575 57 L N 6.094 127.539 121.223 0.371 0.000 2.401 57 L HA 0.298 4.638 4.340 0.000 0.000 0.266 57 L C -0.844 176.118 176.870 0.154 0.000 0.991 57 L CA -1.113 53.814 54.840 0.144 0.000 0.818 57 L CB 2.130 44.251 42.059 0.103 0.000 1.321 57 L HN 0.577 nan 8.230 nan 0.000 0.413 58 I N 2.702 123.238 120.570 -0.057 0.000 2.306 58 I HA 0.305 4.475 4.170 0.000 0.000 0.288 58 I C -0.187 175.913 176.117 -0.029 0.000 1.036 58 I CA 0.197 61.506 61.300 0.015 0.000 1.221 58 I CB 0.341 38.297 38.000 -0.073 0.000 1.385 58 I HN 0.177 nan 8.210 nan 0.000 0.472 59 F N 3.484 123.412 119.950 -0.036 0.000 2.368 59 F HA 0.374 4.901 4.527 0.000 0.000 0.308 59 F C 1.175 176.944 175.800 -0.052 0.000 1.198 59 F CA -0.662 57.327 58.000 -0.018 0.000 1.130 59 F CB 0.400 39.453 39.000 0.089 0.000 1.300 59 F HN 0.376 nan 8.300 nan 0.000 0.537 60 E N 0.110 120.394 120.200 0.139 0.000 2.343 60 E HA 0.039 4.389 4.350 0.000 0.000 0.269 60 E C 0.595 177.236 176.600 0.070 0.000 1.047 60 E CA -0.376 56.060 56.400 0.061 0.000 0.874 60 E CB 0.937 30.651 29.700 0.023 0.000 1.033 60 E HN 0.439 nan 8.360 nan 0.000 0.409 61 Q N 2.276 122.157 119.800 0.135 0.000 2.062 61 Q HA -0.279 4.061 4.340 0.000 0.000 0.209 61 Q C 1.971 178.084 176.000 0.188 0.000 0.996 61 Q CA 2.321 58.231 55.803 0.179 0.000 0.859 61 Q CB -0.309 28.529 28.738 0.167 0.000 0.920 61 Q HN 0.762 nan 8.270 nan 0.000 0.415 62 H N -1.078 118.061 119.070 0.114 0.000 2.421 62 H HA -0.081 4.476 4.556 0.000 0.000 0.298 62 H C 1.852 177.234 175.328 0.091 0.000 1.087 62 H CA 1.436 57.536 56.048 0.086 0.000 1.330 62 H CB -0.355 29.443 29.762 0.060 0.000 1.388 62 H HN 0.279 nan 8.280 nan 0.000 0.526 63 I N 0.569 120.874 120.570 -0.440 0.000 2.233 63 I HA -0.181 3.989 4.170 0.000 0.000 0.243 63 I C 2.534 178.616 176.117 -0.057 0.000 1.093 63 I CA 0.568 61.744 61.300 -0.207 0.000 1.380 63 I CB -1.225 36.680 38.000 -0.159 0.000 1.067 63 I HN 0.092 nan 8.210 nan 0.000 0.413 64 F N 2.818 122.690 119.950 -0.130 0.000 2.043 64 F HA -0.295 4.232 4.527 0.000 0.000 0.297 64 F C 2.499 178.223 175.800 -0.128 0.000 1.121 64 F CA 2.295 60.203 58.000 -0.154 0.000 1.199 64 F CB -0.496 38.469 39.000 -0.057 0.000 0.968 64 F HN 0.321 nan 8.300 nan 0.000 0.478 65 E N -0.766 119.349 120.200 -0.142 0.000 2.463 65 E HA -0.194 4.156 4.350 0.000 0.000 0.201 65 E C 1.358 177.836 176.600 -0.205 0.000 1.045 65 E CA 1.012 57.282 56.400 -0.217 0.000 0.872 65 E CB -0.261 29.429 29.700 -0.018 0.000 0.797 65 E HN 0.250 nan 8.360 nan 0.000 0.538 66 K N 0.293 120.583 120.400 -0.183 0.000 2.358 66 K HA 0.308 4.628 4.320 0.000 0.000 0.200 66 K C 0.032 176.525 176.600 -0.178 0.000 1.030 66 K CA -0.087 56.118 56.287 -0.136 0.000 1.097 66 K CB 0.475 32.936 32.500 -0.066 0.000 0.862 66 K HN 0.091 nan 8.250 nan 0.000 0.534 67 L N 1.751 122.801 121.223 -0.289 0.000 2.439 67 L HA 0.083 4.423 4.340 0.000 0.000 0.269 67 L C 0.808 177.530 176.870 -0.247 0.000 1.179 67 L CA -0.443 54.220 54.840 -0.295 0.000 0.828 67 L CB 0.449 42.236 42.059 -0.453 0.000 1.106 67 L HN 0.141 nan 8.230 nan 0.000 0.467 68 E N 1.311 121.408 120.200 -0.172 0.000 2.485 68 E HA -0.011 4.339 4.350 0.000 0.000 0.266 68 E C -0.021 176.489 176.600 -0.150 0.000 1.090 68 E CA 0.052 56.374 56.400 -0.129 0.000 0.987 68 E CB 0.509 30.157 29.700 -0.087 0.000 0.974 68 E HN 0.633 nan 8.360 nan 0.000 0.455 69 A N 2.838 125.589 122.820 -0.114 0.000 2.498 69 A HA 0.110 4.430 4.320 0.000 0.000 0.239 69 A C 0.413 177.944 177.584 -0.088 0.000 1.068 69 A CA -0.062 51.911 52.037 -0.107 0.000 0.766 69 A CB 0.053 19.009 19.000 -0.075 0.000 1.003 69 A HN 0.614 nan 8.150 nan 0.000 0.497 70 I N 2.816 123.336 120.570 -0.084 0.000 2.371 70 I HA 0.305 4.475 4.170 0.000 0.000 0.290 70 I C 0.969 177.066 176.117 -0.033 0.000 1.028 70 I CA -0.210 61.058 61.300 -0.052 0.000 1.345 70 I CB 0.957 38.937 38.000 -0.034 0.000 1.407 70 I HN 0.870 nan 8.210 nan 0.000 0.501 71 T N 2.267 116.807 114.554 -0.024 0.000 2.816 71 T HA 0.173 4.523 4.350 0.000 0.000 0.282 71 T C 0.842 175.535 174.700 -0.012 0.000 0.993 71 T CA -0.579 61.510 62.100 -0.018 0.000 0.994 71 T CB 1.073 69.932 68.868 -0.015 0.000 1.025 71 T HN 0.578 nan 8.240 nan 0.000 0.529 72 D N -0.120 120.273 120.400 -0.011 0.000 2.144 72 D HA -0.094 4.546 4.640 0.000 0.000 0.200 72 D C 1.846 178.141 176.300 -0.008 0.000 0.978 72 D CA 1.136 55.131 54.000 -0.008 0.000 0.833 72 D CB -0.064 40.731 40.800 -0.008 0.000 0.961 72 D HN 0.805 nan 8.370 nan 0.000 0.470 73 E N 0.739 120.934 120.200 -0.008 0.000 2.051 73 E HA -0.193 4.157 4.350 0.000 0.000 0.192 73 E C 1.951 178.546 176.600 -0.009 0.000 0.991 73 E CA 0.837 57.233 56.400 -0.008 0.000 0.799 73 E CB 0.121 29.817 29.700 -0.007 0.000 0.748 73 E HN 0.262 nan 8.360 nan 0.000 0.449 74 E N 0.085 120.281 120.200 -0.008 0.000 2.106 74 E HA -0.182 4.168 4.350 0.000 0.000 0.192 74 E C 1.937 178.531 176.600 -0.010 0.000 0.984 74 E CA 0.700 57.096 56.400 -0.007 0.000 0.806 74 E CB 0.058 29.757 29.700 -0.001 0.000 0.750 74 E HN 0.184 nan 8.360 nan 0.000 0.458 75 N N 0.991 119.686 118.700 -0.008 0.000 2.223 75 N HA -0.137 4.604 4.740 0.000 0.000 0.185 75 N C 1.195 176.696 175.510 -0.014 0.000 1.016 75 N CA 1.147 54.192 53.050 -0.009 0.000 0.863 75 N CB -0.165 38.319 38.487 -0.004 0.000 0.983 75 N HN 0.214 nan 8.380 nan 0.000 0.429 76 D N 0.226 120.619 120.400 -0.012 0.000 2.144 76 D HA -0.092 4.548 4.640 0.000 0.000 0.199 76 D C 1.919 178.209 176.300 -0.017 0.000 0.984 76 D CA 0.841 54.834 54.000 -0.013 0.000 0.834 76 D CB 0.009 40.803 40.800 -0.010 0.000 0.955 76 D HN 0.202 nan 8.370 nan 0.000 0.465 77 M N -0.351 119.236 119.600 -0.022 0.000 2.248 77 M HA 0.035 4.515 4.480 0.000 0.000 0.265 77 M C 1.998 178.270 176.300 -0.047 0.000 1.079 77 M CA 0.407 55.690 55.300 -0.029 0.000 1.150 77 M CB -0.805 31.779 32.600 -0.028 0.000 1.366 77 M HN 0.044 nan 8.290 nan 0.000 0.433 78 L N 1.193 122.383 121.223 -0.056 0.000 2.187 78 L HA -0.183 4.157 4.340 0.000 0.000 0.213 78 L C 1.431 178.246 176.870 -0.091 0.000 1.100 78 L CA 1.801 56.582 54.840 -0.099 0.000 0.765 78 L CB -0.821 41.196 42.059 -0.070 0.000 0.904 78 L HN 0.200 nan 8.230 nan 0.000 0.437 79 D N -0.821 119.550 120.400 -0.048 0.000 2.178 79 D HA -0.108 4.532 4.640 0.000 0.000 0.202 79 D C 1.744 178.030 176.300 -0.024 0.000 0.974 79 D CA 1.152 55.133 54.000 -0.031 0.000 0.841 79 D CB -0.018 40.772 40.800 -0.016 0.000 0.953 79 D HN 0.338 nan 8.370 nan 0.000 0.478 80 L N 0.030 121.239 121.223 -0.023 0.000 2.685 80 L HA 0.333 4.673 4.340 0.000 0.000 0.233 80 L C 0.597 177.473 176.870 0.010 0.000 1.173 80 L CA -0.517 54.322 54.840 -0.002 0.000 0.961 80 L CB 0.051 42.110 42.059 -0.001 0.000 1.217 80 L HN -0.120 nan 8.230 nan 0.000 0.478 81 A N -0.531 122.271 122.820 -0.030 0.000 2.388 81 A HA 0.197 4.517 4.320 0.000 0.000 0.257 81 A C -0.891 176.762 177.584 0.115 0.000 1.095 81 A CA -0.130 51.892 52.037 -0.026 0.000 0.791 81 A CB 0.105 18.905 19.000 -0.332 0.000 1.029 81 A HN 0.215 nan 8.150 nan 0.000 0.489 82 Y N 1.531 121.885 120.300 0.091 0.000 2.335 82 Y HA 0.414 4.964 4.550 0.000 0.000 0.331 82 Y C 1.250 177.264 175.900 0.190 0.000 1.094 82 Y CA 0.389 58.556 58.100 0.111 0.000 1.253 82 Y CB 0.645 39.160 38.460 0.093 0.000 1.203 82 Y HN 1.444 nan 8.280 nan 0.000 0.508 83 G N 5.395 113.982 108.800 -0.355 0.000 2.295 83 G HA2 -0.300 3.660 3.960 0.000 0.000 0.287 83 G HA3 -0.300 3.660 3.960 0.000 0.000 0.287 83 G C -0.349 174.593 174.900 0.070 0.000 1.055 83 G CA 0.130 45.075 45.100 -0.260 0.000 0.922 83 G HN 0.718 nan 8.290 nan 0.000 0.503 84 L N 0.847 122.131 121.223 0.101 0.000 2.483 84 L HA 0.664 5.004 4.340 0.000 0.000 0.275 84 L C 1.233 178.142 176.870 0.065 0.000 1.220 84 L CA 1.373 56.288 54.840 0.124 0.000 0.833 84 L CB 0.892 42.947 42.059 -0.006 0.000 1.102 84 L HN 0.816 nan 8.230 nan 0.000 0.490 85 T N -1.354 113.239 114.554 0.064 0.000 2.654 85 T HA 0.402 4.752 4.350 0.000 0.000 0.289 85 T C 0.052 174.713 174.700 -0.065 0.000 1.062 85 T CA -0.427 61.665 62.100 -0.013 0.000 1.041 85 T CB 0.739 69.586 68.868 -0.035 0.000 1.417 85 T HN 0.431 nan 8.240 nan 0.000 0.510 86 D N -0.548 119.778 120.400 -0.123 0.000 2.339 86 D HA 0.272 4.912 4.640 0.000 0.000 0.217 86 D C 0.982 176.968 176.300 -0.524 0.000 1.050 86 D CA 0.130 54.028 54.000 -0.169 0.000 0.856 86 D CB 0.163 40.911 40.800 -0.086 0.000 0.922 86 D HN 0.373 nan 8.370 nan 0.000 0.518 87 R N -0.400 119.703 120.500 -0.662 0.000 2.642 87 R HA 0.304 4.644 4.340 0.000 0.000 0.435 87 R C -0.442 175.491 176.300 -0.612 0.000 1.046 87 R CA -0.157 55.131 56.100 -1.353 0.000 1.103 87 R CB 1.127 31.032 30.300 -0.658 0.000 1.425 87 R HN -0.114 nan 8.270 nan 0.000 0.586 88 S N 0.896 116.454 115.700 -0.237 0.000 2.541 88 S HA 0.549 5.019 4.470 0.000 0.000 0.283 88 S C -0.088 174.684 174.600 0.287 0.000 1.196 88 S CA -0.642 57.678 58.200 0.200 0.000 1.062 88 S CB 1.391 64.799 63.200 0.347 0.000 1.009 88 S HN 0.138 nan 8.310 nan 0.000 0.502 89 R N 0.853 121.605 120.500 0.419 0.000 2.781 89 R HA 0.434 4.774 4.340 0.000 0.000 0.269 89 R C -1.460 175.038 176.300 0.330 0.000 1.025 89 R CA -0.799 55.483 56.100 0.302 0.000 0.914 89 R CB 0.767 31.172 30.300 0.174 0.000 1.236 89 R HN 0.539 nan 8.270 nan 0.000 0.465 90 L N 1.532 122.872 121.223 0.196 0.000 2.268 90 L HA 0.248 4.588 4.340 0.000 0.000 0.289 90 L C 1.719 178.717 176.870 0.212 0.000 1.064 90 L CA -0.127 54.809 54.840 0.160 0.000 0.824 90 L CB 1.286 43.380 42.059 0.058 0.000 1.202 90 L HN 0.931 nan 8.230 nan 0.000 0.433 91 G N 2.326 111.302 108.800 0.295 0.000 2.545 91 G HA2 -0.348 3.612 3.960 0.000 0.000 0.222 91 G HA3 -0.348 3.612 3.960 0.000 0.000 0.222 91 G C 1.471 176.543 174.900 0.287 0.000 1.126 91 G CA 1.288 46.628 45.100 0.400 0.000 0.754 91 G HN 0.870 nan 8.290 nan 0.000 0.583 92 C N -1.165 118.232 119.300 0.161 0.000 2.491 92 C HA 0.250 4.710 4.460 0.000 0.000 0.277 92 C C 2.054 177.104 174.990 0.099 0.000 1.455 92 C CA 0.353 59.444 59.018 0.121 0.000 1.758 92 C CB -0.335 27.437 27.740 0.054 0.000 1.745 92 C HN 0.353 nan 8.230 nan 0.000 0.558 93 Q N 0.505 120.367 119.800 0.103 0.000 2.282 93 Q HA 0.373 4.713 4.340 0.000 0.000 0.206 93 Q C 0.237 176.277 176.000 0.067 0.000 0.878 93 Q CA 0.335 56.178 55.803 0.066 0.000 0.944 93 Q CB 0.511 29.274 28.738 0.042 0.000 1.100 93 Q HN 0.599 nan 8.270 nan 0.000 0.509 94 I N 1.098 121.743 120.570 0.124 0.000 2.330 94 I HA 0.197 4.367 4.170 0.000 0.000 0.289 94 I C -0.108 176.087 176.117 0.131 0.000 1.001 94 I CA -0.882 60.489 61.300 0.119 0.000 1.193 94 I CB 0.773 38.914 38.000 0.235 0.000 1.345 94 I HN -0.080 nan 8.210 nan 0.000 0.461 95 C N 6.614 125.961 119.300 0.078 0.000 2.358 95 C HA 0.491 4.951 4.460 0.000 0.000 0.342 95 C C 0.789 175.819 174.990 0.067 0.000 1.234 95 C CA -0.893 58.168 59.018 0.072 0.000 1.969 95 C CB 1.042 28.809 27.740 0.045 0.000 2.346 95 C HN 0.570 nan 8.230 nan 0.000 0.525 96 L N 3.429 124.694 121.223 0.070 0.000 2.490 96 L HA 0.308 4.649 4.340 0.000 0.000 0.274 96 L C 0.862 177.753 176.870 0.035 0.000 1.201 96 L CA 0.843 55.717 54.840 0.056 0.000 0.869 96 L CB 0.282 42.372 42.059 0.051 0.000 1.123 96 L HN 0.904 nan 8.230 nan 0.000 0.484 97 T N -1.373 113.199 114.554 0.030 0.000 2.906 97 T HA 0.318 4.668 4.350 0.000 0.000 0.295 97 T C 0.613 175.324 174.700 0.018 0.000 1.061 97 T CA -1.096 61.015 62.100 0.019 0.000 1.000 97 T CB 1.905 70.780 68.868 0.012 0.000 1.103 97 T HN 0.508 nan 8.240 nan 0.000 0.486 98 K N 0.860 121.269 120.400 0.015 0.000 2.160 98 K HA -0.140 4.180 4.320 0.000 0.000 0.206 98 K C 2.414 179.027 176.600 0.022 0.000 1.047 98 K CA 1.494 57.790 56.287 0.016 0.000 0.930 98 K CB -0.572 31.936 32.500 0.014 0.000 0.720 98 K HN 0.751 nan 8.250 nan 0.000 0.450 99 A N 1.039 123.875 122.820 0.026 0.000 2.070 99 A HA -0.116 4.204 4.320 0.000 0.000 0.220 99 A C 1.935 179.548 177.584 0.049 0.000 1.159 99 A CA 1.282 53.343 52.037 0.041 0.000 0.656 99 A CB -0.403 18.620 19.000 0.038 0.000 0.800 99 A HN 0.231 nan 8.150 nan 0.000 0.453 100 M N -0.101 119.519 119.600 0.033 0.000 2.595 100 M HA 0.009 4.489 4.480 0.000 0.000 0.248 100 M C 0.253 176.552 176.300 -0.001 0.000 1.119 100 M CA 0.037 55.353 55.300 0.026 0.000 1.079 100 M CB -0.094 32.526 32.600 0.033 0.000 1.472 100 M HN 0.276 nan 8.290 nan 0.000 0.501 101 D N 1.986 122.388 120.400 0.004 0.000 2.531 101 D HA -0.143 4.497 4.640 0.000 0.000 0.239 101 D C 0.370 176.664 176.300 -0.011 0.000 1.144 101 D CA 0.913 54.904 54.000 -0.015 0.000 0.869 101 D CB 0.359 41.161 40.800 0.003 0.000 1.160 101 D HN 0.272 nan 8.370 nan 0.000 0.484 102 N N 1.198 119.854 118.700 -0.074 0.000 2.828 102 N HA -0.219 4.521 4.740 0.000 0.000 0.248 102 N C 0.428 175.970 175.510 0.054 0.000 1.044 102 N CA 1.017 54.047 53.050 -0.033 0.000 0.851 102 N CB -1.286 37.265 38.487 0.105 0.000 1.136 102 N HN 0.674 nan 8.380 nan 0.000 0.572 103 M N -0.732 118.854 119.600 -0.024 0.000 2.167 103 M HA 0.265 4.745 4.480 0.000 0.000 0.300 103 M C -0.015 176.263 176.300 -0.036 0.000 1.171 103 M CA 0.547 55.851 55.300 0.006 0.000 1.171 103 M CB 0.568 33.149 32.600 -0.032 0.000 1.396 103 M HN -0.026 nan 8.290 nan 0.000 0.466 104 T N 2.351 116.881 114.554 -0.040 0.000 2.840 104 T HA 0.599 4.949 4.350 0.000 0.000 0.287 104 T C -0.675 173.895 174.700 -0.217 0.000 0.991 104 T CA -0.818 61.228 62.100 -0.089 0.000 0.964 104 T CB 1.360 70.226 68.868 -0.003 0.000 0.954 104 T HN 0.679 nan 8.240 nan 0.000 0.438 105 V N 1.785 121.475 119.914 -0.374 0.000 2.628 105 V HA 0.803 4.923 4.120 0.000 0.000 0.306 105 V C -0.244 175.696 176.094 -0.257 0.000 1.045 105 V CA -1.207 60.815 62.300 -0.462 0.000 0.905 105 V CB 1.829 33.187 31.823 -0.774 0.000 0.997 105 V HN 0.854 nan 8.190 nan 0.000 0.436 106 R N 2.525 122.910 120.500 -0.192 0.000 2.832 106 R HA 0.872 5.212 4.340 0.000 0.000 0.271 106 R C -1.019 175.230 176.300 -0.085 0.000 0.996 106 R CA -0.516 55.526 56.100 -0.097 0.000 0.977 106 R CB 2.296 32.547 30.300 -0.082 0.000 1.168 106 R HN 1.081 nan 8.270 nan 0.000 0.482 107 V N 0.921 120.811 119.914 -0.040 0.000 2.581 107 V HA 0.662 4.782 4.120 0.000 0.000 0.303 107 V C -2.375 173.676 176.094 -0.071 0.000 1.041 107 V CA -2.360 59.915 62.300 -0.043 0.000 0.907 107 V CB 1.362 33.227 31.823 0.070 0.000 0.994 107 V HN 0.783 nan 8.190 nan 0.000 0.442 108 P HA 0.140 nan 4.420 nan 0.000 0.269 108 P C -0.792 176.518 177.300 0.017 0.000 1.211 108 P CA 0.489 63.533 63.100 -0.094 0.000 0.781 108 P CB 0.424 32.056 31.700 -0.113 0.000 0.877 109 D N -0.526 119.877 120.400 0.006 0.000 3.100 109 D HA 0.356 4.996 4.640 0.000 0.000 0.350 109 D C 0.231 176.582 176.300 0.085 0.000 1.310 109 D CA -0.393 53.650 54.000 0.072 0.000 0.741 109 D CB -0.200 40.620 40.800 0.034 0.000 1.248 109 D HN 0.571 nan 8.370 nan 0.000 0.527 110 A N 0.000 122.906 122.820 0.143 0.000 2.254 110 A HA 0.000 4.320 4.320 0.000 0.000 0.244 110 A CA 0.000 52.128 52.037 0.151 0.000 0.836 110 A CB 0.000 19.170 19.000 0.284 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486