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 2wh3_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.303 176.300 0.005 0.000 0.893 8 R CA 0.000 56.102 56.100 0.004 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 N N 0.509 119.213 118.700 0.006 0.000 3.043 9 N HA 0.208 4.948 4.740 0.000 0.000 0.243 9 N C -2.173 173.341 175.510 0.007 0.000 1.347 9 N CA -0.528 52.526 53.050 0.008 0.000 0.896 9 N CB 2.090 40.583 38.487 0.011 0.000 1.501 9 N HN -0.039 nan 8.380 nan 0.000 0.504 10 L N 1.600 122.828 121.223 0.008 0.000 2.356 10 L HA 0.547 4.887 4.340 0.000 0.000 0.277 10 L C 0.634 177.511 176.870 0.012 0.000 0.996 10 L CA 0.089 54.934 54.840 0.008 0.000 0.822 10 L CB 1.493 43.556 42.059 0.006 0.000 1.256 10 L HN 0.555 nan 8.230 nan 0.000 0.413 11 S N 3.114 118.821 115.700 0.012 0.000 2.571 11 S HA -0.067 4.403 4.470 0.000 0.000 0.245 11 S C 1.757 176.368 174.600 0.018 0.000 0.976 11 S CA 0.929 59.138 58.200 0.015 0.000 0.954 11 S CB -0.337 62.870 63.200 0.012 0.000 0.756 11 S HN 0.844 nan 8.310 nan 0.000 0.535 12 A N 1.629 124.458 122.820 0.016 0.000 2.125 12 A HA -0.028 4.292 4.320 0.000 0.000 0.219 12 A C 1.973 179.574 177.584 0.028 0.000 1.156 12 A CA 0.994 53.041 52.037 0.017 0.000 0.671 12 A CB -0.616 18.390 19.000 0.010 0.000 0.794 12 A HN 0.586 nan 8.150 nan 0.000 0.459 13 L N -0.985 120.259 121.223 0.035 0.000 2.261 13 L HA -0.071 4.269 4.340 0.000 0.000 0.216 13 L C 1.843 178.763 176.870 0.083 0.000 1.114 13 L CA 2.408 57.285 54.840 0.062 0.000 0.777 13 L CB -1.105 40.992 42.059 0.063 0.000 0.910 13 L HN 0.342 nan 8.230 nan 0.000 0.440 14 K N -0.005 120.426 120.400 0.051 0.000 2.089 14 K HA -0.238 4.082 4.320 0.000 0.000 0.210 14 K C 2.275 178.908 176.600 0.055 0.000 1.048 14 K CA 1.446 57.758 56.287 0.041 0.000 0.926 14 K CB -0.130 32.386 32.500 0.026 0.000 0.714 14 K HN 0.277 nan 8.250 nan 0.000 0.448 15 R N -0.017 120.518 120.500 0.058 0.000 2.170 15 R HA -0.181 4.159 4.340 0.000 0.000 0.242 15 R C 2.130 178.498 176.300 0.112 0.000 1.145 15 R CA 1.594 57.732 56.100 0.063 0.000 0.984 15 R CB -0.742 29.585 30.300 0.045 0.000 0.869 15 R HN 0.613 nan 8.270 nan 0.000 0.455 16 H N 0.266 119.337 119.070 0.003 0.000 2.284 16 H HA -0.013 4.543 4.556 0.000 0.000 0.304 16 H C 2.013 177.343 175.328 0.003 0.000 1.069 16 H CA 1.234 57.283 56.048 0.003 0.000 1.327 16 H CB 0.280 30.043 29.762 0.002 0.000 1.387 16 H HN 0.061 nan 8.280 nan 0.000 0.498 17 R N 0.293 120.781 120.500 -0.021 0.000 2.117 17 R HA -0.184 4.156 4.340 0.000 0.000 0.243 17 R C 2.608 178.880 176.300 -0.047 0.000 1.143 17 R CA 2.032 58.071 56.100 -0.102 0.000 0.968 17 R CB -0.143 30.124 30.300 -0.055 0.000 0.863 17 R HN 0.622 nan 8.270 nan 0.000 0.444 18 Q N -0.297 119.504 119.800 0.002 0.000 2.046 18 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 18 Q C 2.254 178.266 176.000 0.019 0.000 0.975 18 Q CA 1.438 57.247 55.803 0.010 0.000 0.836 18 Q CB -0.240 28.511 28.738 0.021 0.000 0.896 18 Q HN 0.200 nan 8.270 nan 0.000 0.428 19 S N 0.839 116.568 115.700 0.049 0.000 2.387 19 S HA -0.150 4.320 4.470 0.000 0.000 0.230 19 S C 1.936 176.563 174.600 0.045 0.000 1.035 19 S CA 0.981 59.222 58.200 0.067 0.000 1.014 19 S CB -0.194 63.085 63.200 0.133 0.000 0.836 19 S HN 0.266 nan 8.310 nan 0.000 0.466 20 L N 0.668 121.897 121.223 0.010 0.000 2.005 20 L HA -0.091 4.249 4.340 0.000 0.000 0.207 20 L C 2.724 179.585 176.870 -0.016 0.000 1.072 20 L CA 1.460 56.287 54.840 -0.021 0.000 0.744 20 L CB -0.527 41.471 42.059 -0.102 0.000 0.895 20 L HN 0.267 nan 8.230 nan 0.000 0.433 21 K N 0.004 120.392 120.400 -0.021 0.000 2.044 21 K HA -0.221 4.099 4.320 0.000 0.000 0.210 21 K C 2.236 178.834 176.600 -0.003 0.000 1.049 21 K CA 1.618 57.897 56.287 -0.014 0.000 0.927 21 K CB -0.195 32.297 32.500 -0.013 0.000 0.713 21 K HN 0.297 nan 8.250 nan 0.000 0.443 22 R N 0.447 120.950 120.500 0.004 0.000 2.070 22 R HA -0.135 4.205 4.340 0.000 0.000 0.232 22 R C 2.455 178.761 176.300 0.010 0.000 1.138 22 R CA 1.475 57.580 56.100 0.009 0.000 0.936 22 R CB -0.473 29.837 30.300 0.017 0.000 0.839 22 R HN 0.205 nan 8.270 nan 0.000 0.429 23 R N 0.973 121.482 120.500 0.014 0.000 2.190 23 R HA -0.234 4.106 4.340 0.000 0.000 0.255 23 R C 2.183 178.487 176.300 0.008 0.000 1.143 23 R CA 1.895 58.004 56.100 0.015 0.000 0.965 23 R CB -0.424 29.889 30.300 0.021 0.000 0.889 23 R HN 0.243 nan 8.270 nan 0.000 0.448 24 L N 0.936 122.161 121.223 0.003 0.000 1.982 24 L HA -0.168 4.172 4.340 0.000 0.000 0.206 24 L C 2.399 179.268 176.870 -0.001 0.000 1.078 24 L CA 2.033 56.873 54.840 -0.001 0.000 0.749 24 L CB -1.291 40.765 42.059 -0.005 0.000 0.894 24 L HN 0.351 nan 8.230 nan 0.000 0.436 25 R N 0.492 120.991 120.500 -0.002 0.000 2.265 25 R HA -0.307 4.033 4.340 0.000 0.000 0.256 25 R C 1.888 178.186 176.300 -0.005 0.000 1.120 25 R CA 2.943 59.041 56.100 -0.003 0.000 0.956 25 R CB -0.548 29.751 30.300 -0.002 0.000 0.925 25 R HN 0.852 nan 8.270 nan 0.000 0.448 26 N N -1.493 117.205 118.700 -0.003 0.000 2.409 26 N HA -0.068 4.672 4.740 0.000 0.000 0.174 26 N C 1.627 177.134 175.510 -0.005 0.000 1.037 26 N CA -0.106 52.940 53.050 -0.006 0.000 0.898 26 N CB -0.022 38.461 38.487 -0.006 0.000 1.010 26 N HN -0.011 nan 8.380 nan 0.000 0.445 27 K N 1.128 121.528 120.400 -0.001 0.000 2.365 27 K HA 0.106 4.426 4.320 0.000 0.000 0.199 27 K C 1.653 178.252 176.600 -0.002 0.000 1.045 27 K CA 0.722 57.009 56.287 -0.000 0.000 0.962 27 K CB -0.085 32.416 32.500 0.003 0.000 0.759 27 K HN 0.348 nan 8.250 nan 0.000 0.469 28 A N 1.421 124.239 122.820 -0.003 0.000 1.975 28 A HA -0.091 4.229 4.320 0.000 0.000 0.215 28 A C 1.848 179.429 177.584 -0.006 0.000 1.170 28 A CA 1.088 53.123 52.037 -0.004 0.000 0.656 28 A CB -0.117 18.880 19.000 -0.005 0.000 0.821 28 A HN 0.386 nan 8.150 nan 0.000 0.449 29 K N -1.488 118.907 120.400 -0.008 0.000 2.356 29 K HA 0.142 4.462 4.320 0.000 0.000 0.195 29 K C 1.618 178.212 176.600 -0.011 0.000 1.037 29 K CA 0.391 56.672 56.287 -0.010 0.000 1.014 29 K CB 0.058 32.550 32.500 -0.014 0.000 0.815 29 K HN -0.001 nan 8.250 nan 0.000 0.507 30 K N 1.928 122.323 120.400 -0.009 0.000 2.057 30 K HA -0.059 4.261 4.320 0.000 0.000 0.206 30 K C 2.182 178.778 176.600 -0.006 0.000 1.050 30 K CA 1.915 58.197 56.287 -0.009 0.000 0.935 30 K CB -0.164 32.333 32.500 -0.006 0.000 0.715 30 K HN 0.370 nan 8.250 nan 0.000 0.439 31 S N -0.062 115.635 115.700 -0.005 0.000 2.414 31 S HA 0.019 4.489 4.470 0.000 0.000 0.227 31 S C 2.195 176.792 174.600 -0.005 0.000 1.022 31 S CA 0.817 59.015 58.200 -0.004 0.000 0.958 31 S CB -0.152 63.046 63.200 -0.003 0.000 0.797 31 S HN 0.245 nan 8.310 nan 0.000 0.493 32 A N 2.016 124.832 122.820 -0.006 0.000 2.070 32 A HA 0.070 4.390 4.320 0.000 0.000 0.220 32 A C 2.055 179.635 177.584 -0.007 0.000 1.159 32 A CA 1.232 53.265 52.037 -0.006 0.000 0.656 32 A CB -0.656 18.339 19.000 -0.007 0.000 0.800 32 A HN 0.525 nan 8.150 nan 0.000 0.453 33 I N -0.099 120.467 120.570 -0.008 0.000 2.353 33 I HA -0.148 4.022 4.170 0.000 0.000 0.248 33 I C 2.067 178.180 176.117 -0.006 0.000 1.119 33 I CA 1.204 62.499 61.300 -0.008 0.000 1.417 33 I CB -1.378 36.616 38.000 -0.010 0.000 1.078 33 I HN 0.343 nan 8.210 nan 0.000 0.421 34 K N 1.165 121.562 120.400 -0.005 0.000 1.968 34 K HA -0.131 4.189 4.320 0.000 0.000 0.215 34 K C 2.078 178.677 176.600 -0.003 0.000 1.040 34 K CA 2.205 58.490 56.287 -0.003 0.000 0.959 34 K CB -0.891 31.607 32.500 -0.003 0.000 0.740 34 K HN 0.376 nan 8.250 nan 0.000 0.443 35 T N 1.060 115.613 114.554 -0.003 0.000 2.836 35 T HA -0.191 4.159 4.350 0.000 0.000 0.268 35 T C 1.742 176.440 174.700 -0.003 0.000 1.080 35 T CA 1.097 63.196 62.100 -0.003 0.000 1.128 35 T CB -0.192 68.674 68.868 -0.003 0.000 0.839 35 T HN 0.031 nan 8.240 nan 0.000 0.507 36 L N 0.897 122.118 121.223 -0.003 0.000 2.071 36 L HA 0.128 4.468 4.340 0.000 0.000 0.201 36 L C 2.721 179.589 176.870 -0.003 0.000 1.076 36 L CA 1.702 56.540 54.840 -0.004 0.000 0.755 36 L CB -1.262 40.795 42.059 -0.005 0.000 0.915 36 L HN 0.329 nan 8.230 nan 0.000 0.445 37 S N 0.362 116.059 115.700 -0.004 0.000 2.387 37 S HA -0.247 4.223 4.470 0.000 0.000 0.230 37 S C 1.819 176.417 174.600 -0.002 0.000 1.035 37 S CA 1.630 59.828 58.200 -0.003 0.000 1.014 37 S CB -0.159 63.039 63.200 -0.003 0.000 0.836 37 S HN 0.393 nan 8.310 nan 0.000 0.466 38 K N 1.168 121.567 120.400 -0.002 0.000 2.025 38 K HA -0.034 4.286 4.320 0.000 0.000 0.207 38 K C 2.221 178.820 176.600 -0.002 0.000 1.049 38 K CA 1.056 57.342 56.287 -0.002 0.000 0.933 38 K CB -0.144 32.355 32.500 -0.002 0.000 0.714 38 K HN 0.187 nan 8.250 nan 0.000 0.438 39 K N 0.589 120.988 120.400 -0.002 0.000 2.113 39 K HA -0.198 4.122 4.320 0.000 0.000 0.208 39 K C 1.998 178.597 176.600 -0.002 0.000 1.047 39 K CA 1.395 57.681 56.287 -0.002 0.000 0.928 39 K CB -0.069 32.429 32.500 -0.002 0.000 0.716 39 K HN 0.194 nan 8.250 nan 0.000 0.446 40 A N 1.696 124.515 122.820 -0.002 0.000 1.832 40 A HA -0.097 4.223 4.320 0.000 0.000 0.214 40 A C 2.028 179.611 177.584 -0.001 0.000 1.204 40 A CA 1.401 53.437 52.037 -0.002 0.000 0.606 40 A CB -0.785 18.214 19.000 -0.002 0.000 0.849 40 A HN 0.477 nan 8.150 nan 0.000 0.445 41 I N -1.705 118.864 120.570 -0.001 0.000 2.761 41 I HA -0.283 3.887 4.170 0.000 0.000 0.266 41 I C 2.175 178.291 176.117 -0.001 0.000 1.239 41 I CA 2.167 63.467 61.300 -0.001 0.000 1.451 41 I CB -0.550 37.449 38.000 -0.001 0.000 1.096 41 I HN 0.396 nan 8.210 nan 0.000 0.465 42 Q N 2.322 122.122 119.800 -0.001 0.000 1.969 42 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 42 Q C 2.154 178.153 176.000 -0.001 0.000 0.978 42 Q CA 1.902 57.704 55.803 -0.001 0.000 0.830 42 Q CB -0.441 28.296 28.738 -0.001 0.000 0.896 42 Q HN 0.658 nan 8.270 nan 0.000 0.431 43 L N 0.144 121.366 121.223 -0.001 0.000 2.141 43 L HA -0.027 4.313 4.340 0.000 0.000 0.209 43 L C 2.470 179.340 176.870 -0.001 0.000 1.094 43 L CA 0.784 55.623 54.840 -0.001 0.000 0.763 43 L CB -1.020 41.039 42.059 -0.001 0.000 0.908 43 L HN 0.300 nan 8.230 nan 0.000 0.437 44 A N 0.086 122.905 122.820 -0.001 0.000 1.903 44 A HA -0.297 4.023 4.320 0.000 0.000 0.219 44 A C 2.377 179.960 177.584 -0.001 0.000 1.191 44 A CA 2.301 54.338 52.037 -0.001 0.000 0.638 44 A CB -0.581 18.418 19.000 -0.001 0.000 0.823 44 A HN 0.478 nan 8.150 nan 0.000 0.451 45 Q N -0.267 119.532 119.800 -0.001 0.000 2.250 45 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 45 Q C 1.409 177.409 176.000 -0.000 0.000 0.941 45 Q CA 1.285 57.088 55.803 -0.000 0.000 0.872 45 Q CB -0.178 28.560 28.738 -0.000 0.000 0.965 45 Q HN 0.783 nan 8.270 nan 0.000 0.480 46 E N 0.484 120.683 120.200 -0.000 0.000 2.381 46 E HA 0.078 4.428 4.350 0.000 0.000 0.198 46 E C -0.297 176.302 176.600 -0.000 0.000 1.204 46 E CA 0.274 56.674 56.400 -0.000 0.000 0.998 46 E CB -0.963 28.737 29.700 -0.001 0.000 1.080 46 E HN 0.484 nan 8.360 nan 0.000 0.481 47 G N 2.053 110.853 108.800 -0.000 0.000 2.345 47 G HA2 -0.264 3.696 3.960 0.000 0.000 0.205 47 G HA3 -0.264 3.696 3.960 0.000 0.000 0.205 47 G C -0.117 174.782 174.900 -0.000 0.000 0.534 47 G CA 0.570 45.670 45.100 -0.000 0.000 0.968 47 G HN 0.238 nan 8.290 nan 0.000 0.330 48 K N 0.664 121.064 120.400 -0.001 0.000 1.797 48 K HA 0.898 5.218 4.320 0.000 0.000 0.307 48 K C 1.047 177.647 176.600 -0.001 0.000 0.922 48 K CA 0.490 56.776 56.287 -0.001 0.000 0.513 48 K CB 0.256 32.756 32.500 -0.001 0.000 3.368 48 K HN 1.516 nan 8.250 nan 0.000 1.198 49 A N 0.507 123.327 122.820 -0.001 0.000 3.435 49 A HA -0.051 4.269 4.320 0.000 0.000 0.109 49 A C 1.461 179.045 177.584 -0.001 0.000 1.331 49 A CA 0.847 52.884 52.037 -0.001 0.000 1.444 49 A CB -0.664 18.336 19.000 -0.001 0.000 1.232 49 A HN 0.512 nan 8.150 nan 0.000 0.553 50 E N 1.406 121.605 120.200 -0.001 0.000 2.001 50 E HA -0.201 4.149 4.350 0.000 0.000 0.193 50 E C 1.672 178.271 176.600 -0.001 0.000 0.994 50 E CA 1.485 57.885 56.400 -0.001 0.000 0.815 50 E CB -0.790 28.909 29.700 -0.001 0.000 0.770 50 E HN 0.777 nan 8.360 nan 0.000 0.453 51 E N 1.537 121.737 120.200 -0.001 0.000 2.171 51 E HA -0.282 4.068 4.350 0.000 0.000 0.197 51 E C 2.152 178.751 176.600 -0.001 0.000 0.997 51 E CA 1.296 57.695 56.400 -0.001 0.000 0.810 51 E CB -0.362 29.337 29.700 -0.001 0.000 0.738 51 E HN 0.369 nan 8.360 nan 0.000 0.467 52 A N 1.362 124.181 122.820 -0.001 0.000 1.908 52 A HA -0.144 4.176 4.320 0.000 0.000 0.218 52 A C 2.246 179.829 177.584 -0.001 0.000 1.181 52 A CA 1.686 53.722 52.037 -0.001 0.000 0.627 52 A CB -0.575 18.424 19.000 -0.001 0.000 0.818 52 A HN 0.300 nan 8.150 nan 0.000 0.445 53 L N -1.191 120.031 121.223 -0.001 0.000 2.130 53 L HA -0.036 4.304 4.340 0.000 0.000 0.200 53 L C 2.430 179.299 176.870 -0.002 0.000 1.075 53 L CA 1.361 56.201 54.840 -0.001 0.000 0.768 53 L CB -0.469 41.589 42.059 -0.001 0.000 0.933 53 L HN 0.440 nan 8.230 nan 0.000 0.451 54 K N 0.605 121.004 120.400 -0.002 0.000 2.148 54 K HA -0.280 4.040 4.320 0.000 0.000 0.213 54 K C 2.006 178.604 176.600 -0.002 0.000 1.050 54 K CA 1.925 58.211 56.287 -0.002 0.000 0.932 54 K CB -0.070 32.429 32.500 -0.002 0.000 0.717 54 K HN 0.163 nan 8.250 nan 0.000 0.462 55 I N 0.971 121.539 120.570 -0.002 0.000 2.277 55 I HA -0.216 3.954 4.170 0.000 0.000 0.243 55 I C 2.529 178.644 176.117 -0.003 0.000 1.094 55 I CA 1.193 62.492 61.300 -0.003 0.000 1.393 55 I CB -1.007 36.992 38.000 -0.002 0.000 1.078 55 I HN 0.466 nan 8.210 nan 0.000 0.417 56 M N 0.749 120.347 119.600 -0.002 0.000 2.144 56 M HA -0.300 4.180 4.480 0.000 0.000 0.260 56 M C 2.482 178.780 176.300 -0.003 0.000 1.067 56 M CA 1.910 57.208 55.300 -0.003 0.000 1.095 56 M CB -0.245 32.353 32.600 -0.002 0.000 1.365 56 M HN 0.112 nan 8.290 nan 0.000 0.406 57 R N 0.534 121.033 120.500 -0.003 0.000 2.073 57 R HA -0.231 4.110 4.340 0.000 0.000 0.234 57 R C 2.161 178.459 176.300 -0.004 0.000 1.134 57 R CA 2.186 58.284 56.100 -0.003 0.000 0.952 57 R CB -0.324 29.975 30.300 -0.003 0.000 0.850 57 R HN 0.254 nan 8.270 nan 0.000 0.433 58 K N 0.477 120.875 120.400 -0.004 0.000 2.211 58 K HA 0.015 4.335 4.320 0.000 0.000 0.203 58 K C 1.659 178.255 176.600 -0.006 0.000 1.050 58 K CA 1.516 57.800 56.287 -0.005 0.000 0.945 58 K CB -0.238 32.260 32.500 -0.004 0.000 0.732 58 K HN 0.313 nan 8.250 nan 0.000 0.451 59 A N 0.890 123.707 122.820 -0.005 0.000 1.873 59 A HA -0.162 4.158 4.320 0.000 0.000 0.215 59 A C 2.194 179.774 177.584 -0.007 0.000 1.186 59 A CA 1.688 53.722 52.037 -0.006 0.000 0.616 59 A CB -0.710 18.287 19.000 -0.005 0.000 0.823 59 A HN 0.600 nan 8.150 nan 0.000 0.442 60 E N -0.249 119.947 120.200 -0.006 0.000 2.058 60 E HA -0.211 4.139 4.350 0.000 0.000 0.194 60 E C 2.186 178.781 176.600 -0.009 0.000 0.997 60 E CA 1.496 57.892 56.400 -0.007 0.000 0.801 60 E CB -0.256 29.441 29.700 -0.005 0.000 0.746 60 E HN 0.509 nan 8.360 nan 0.000 0.450 61 S N -0.062 115.633 115.700 -0.008 0.000 2.374 61 S HA -0.162 4.308 4.470 0.000 0.000 0.227 61 S C 1.992 176.584 174.600 -0.013 0.000 1.037 61 S CA 1.303 59.498 58.200 -0.009 0.000 1.024 61 S CB -0.281 62.914 63.200 -0.008 0.000 0.861 61 S HN 0.346 nan 8.310 nan 0.000 0.456 62 L N 0.626 121.842 121.223 -0.012 0.000 2.156 62 L HA -0.021 4.319 4.340 0.000 0.000 0.208 62 L C 2.237 179.095 176.870 -0.020 0.000 1.095 62 L CA 0.848 55.679 54.840 -0.015 0.000 0.770 62 L CB -0.455 41.597 42.059 -0.012 0.000 0.914 62 L HN 0.371 nan 8.230 nan 0.000 0.439 63 I N 0.005 120.564 120.570 -0.018 0.000 2.133 63 I HA -0.280 3.890 4.170 0.000 0.000 0.238 63 I C 1.993 178.091 176.117 -0.030 0.000 1.074 63 I CA 1.505 62.792 61.300 -0.022 0.000 1.342 63 I CB -0.500 37.491 38.000 -0.015 0.000 1.053 63 I HN 0.198 nan 8.210 nan 0.000 0.404 64 D N 1.084 121.469 120.400 -0.025 0.000 2.158 64 D HA -0.181 4.459 4.640 0.000 0.000 0.197 64 D C 2.148 178.423 176.300 -0.040 0.000 0.995 64 D CA 1.031 55.014 54.000 -0.028 0.000 0.846 64 D CB -0.183 40.607 40.800 -0.017 0.000 0.941 64 D HN 0.137 nan 8.370 nan 0.000 0.456 65 K N 0.334 120.713 120.400 -0.035 0.000 2.103 65 K HA -0.012 4.308 4.320 0.000 0.000 0.207 65 K C 1.933 178.499 176.600 -0.058 0.000 1.048 65 K CA 1.050 57.314 56.287 -0.038 0.000 0.930 65 K CB -0.287 32.197 32.500 -0.027 0.000 0.716 65 K HN 0.167 nan 8.250 nan 0.000 0.444 66 A N 0.723 123.505 122.820 -0.063 0.000 2.167 66 A HA 0.130 4.450 4.320 0.000 0.000 0.214 66 A C 2.217 179.714 177.584 -0.146 0.000 1.151 66 A CA 1.217 53.205 52.037 -0.082 0.000 0.735 66 A CB -0.216 18.749 19.000 -0.058 0.000 0.802 66 A HN 0.259 nan 8.150 nan 0.000 0.467 67 A N 0.830 123.563 122.820 -0.144 0.000 1.855 67 A HA -0.140 4.180 4.320 0.000 0.000 0.215 67 A C 2.061 179.400 177.584 -0.407 0.000 1.191 67 A CA 1.691 53.599 52.037 -0.216 0.000 0.613 67 A CB -0.467 18.472 19.000 -0.101 0.000 0.829 67 A HN 0.507 nan 8.150 nan 0.000 0.442 68 K N -0.185 120.083 120.400 -0.220 0.000 2.032 68 K HA -0.131 4.189 4.320 0.000 0.000 0.218 68 K C 1.412 177.868 176.600 -0.240 0.000 1.054 68 K CA 1.021 57.215 56.287 -0.155 0.000 0.941 68 K CB -0.897 31.569 32.500 -0.057 0.000 0.720 68 K HN 0.475 nan 8.250 nan 0.000 0.449 69 G N 0.240 108.921 108.800 -0.198 0.000 2.684 69 G HA2 0.018 3.978 3.960 0.000 0.000 0.255 69 G HA3 0.018 3.978 3.960 0.000 0.000 0.255 69 G C -0.340 174.450 174.900 -0.183 0.000 1.219 69 G CA -0.538 44.494 45.100 -0.114 0.000 0.901 69 G HN 0.129 nan 8.290 nan 0.000 0.548 70 S N 0.127 115.853 115.700 0.043 0.000 4.069 70 S HA 0.224 4.694 4.470 0.000 0.000 0.192 70 S C 0.974 175.608 174.600 0.057 0.000 1.441 70 S CA -0.163 58.138 58.200 0.168 0.000 0.994 70 S CB -0.057 63.231 63.200 0.147 0.000 1.456 70 S HN 0.612 nan 8.310 nan 0.000 0.458 71 T N 0.853 115.389 114.554 -0.030 0.000 3.478 71 T HA 0.286 4.636 4.350 0.000 0.000 0.223 71 T C 0.972 175.661 174.700 -0.017 0.000 0.958 71 T CA -0.152 61.933 62.100 -0.024 0.000 1.324 71 T CB -0.023 68.816 68.868 -0.048 0.000 1.262 71 T HN 0.272 nan 8.240 nan 0.000 0.379 72 L N 1.796 122.982 121.223 -0.061 0.000 2.928 72 L HA 0.279 4.619 4.340 0.000 0.000 0.246 72 L C 0.203 177.071 176.870 -0.005 0.000 1.239 72 L CA -0.286 54.538 54.840 -0.026 0.000 1.035 72 L CB -0.216 41.823 42.059 -0.033 0.000 1.360 72 L HN 0.407 nan 8.230 nan 0.000 0.529 73 H N 2.760 121.831 119.070 0.002 0.000 3.058 73 H HA 0.030 4.586 4.556 0.000 0.000 0.347 73 H C 0.103 175.432 175.328 0.002 0.000 1.087 73 H CA 0.875 56.924 56.048 0.002 0.000 1.375 73 H CB 0.604 30.367 29.762 0.002 0.000 1.312 73 H HN 0.080 nan 8.280 nan 0.000 0.607 74 K N -0.009 120.502 120.400 0.185 0.000 5.816 74 K HA -0.170 4.150 4.320 0.000 0.000 0.946 74 K C 0.736 177.372 176.600 0.059 0.000 2.373 74 K CA 0.538 56.879 56.287 0.090 0.000 1.325 74 K CB -0.957 31.580 32.500 0.062 0.000 2.481 74 K HN 0.927 nan 8.250 nan 0.000 0.258 75 N N 0.685 119.408 118.700 0.038 0.000 2.617 75 N HA -0.027 4.713 4.740 0.000 0.000 0.198 75 N C 1.094 176.616 175.510 0.020 0.000 1.317 75 N CA 1.082 54.147 53.050 0.025 0.000 0.892 75 N CB -0.094 38.404 38.487 0.018 0.000 1.041 75 N HN 0.528 nan 8.380 nan 0.000 0.450 76 A N 1.058 123.893 122.820 0.026 0.000 1.873 76 A HA 0.111 4.431 4.320 0.000 0.000 0.215 76 A C 2.456 180.046 177.584 0.009 0.000 1.186 76 A CA 1.600 53.648 52.037 0.019 0.000 0.616 76 A CB -0.897 18.118 19.000 0.025 0.000 0.823 76 A HN 0.461 nan 8.150 nan 0.000 0.442 77 A N -0.351 122.472 122.820 0.006 0.000 2.015 77 A HA 0.241 4.561 4.320 0.000 0.000 0.219 77 A C 2.406 179.990 177.584 -0.001 0.000 1.163 77 A CA 1.800 53.834 52.037 -0.005 0.000 0.646 77 A CB -0.788 18.202 19.000 -0.017 0.000 0.806 77 A HN 0.955 nan 8.150 nan 0.000 0.448 78 A N -0.254 122.569 122.820 0.005 0.000 1.873 78 A HA -0.131 4.189 4.320 0.000 0.000 0.215 78 A C 2.217 179.803 177.584 0.004 0.000 1.186 78 A CA 1.492 53.533 52.037 0.005 0.000 0.616 78 A CB -0.499 18.507 19.000 0.009 0.000 0.823 78 A HN 0.494 nan 8.150 nan 0.000 0.442 79 R N -0.678 119.825 120.500 0.005 0.000 2.159 79 R HA -0.135 4.205 4.340 0.000 0.000 0.237 79 R C 2.180 178.482 176.300 0.002 0.000 1.131 79 R CA 1.170 57.273 56.100 0.005 0.000 0.982 79 R CB -0.134 30.170 30.300 0.006 0.000 0.868 79 R HN 0.370 nan 8.270 nan 0.000 0.453 80 R N 0.362 120.863 120.500 0.001 0.000 2.115 80 R HA -0.078 4.262 4.340 0.000 0.000 0.226 80 R C 1.964 178.263 176.300 -0.001 0.000 1.100 80 R CA 1.237 57.337 56.100 -0.001 0.000 0.980 80 R CB -0.115 30.183 30.300 -0.003 0.000 0.875 80 R HN 0.282 nan 8.270 nan 0.000 0.445 81 K N 0.640 121.039 120.400 -0.001 0.000 2.021 81 K HA -0.027 4.293 4.320 0.000 0.000 0.205 81 K C 2.018 178.618 176.600 0.000 0.000 1.047 81 K CA 1.470 57.757 56.287 -0.001 0.000 0.943 81 K CB -0.180 32.320 32.500 -0.001 0.000 0.725 81 K HN 0.122 nan 8.250 nan 0.000 0.439 82 S N 1.101 116.802 115.700 0.001 0.000 2.528 82 S HA -0.120 4.350 4.470 0.000 0.000 0.244 82 S C 1.650 176.251 174.600 0.001 0.000 0.982 82 S CA 0.966 59.167 58.200 0.002 0.000 0.953 82 S CB -0.227 62.975 63.200 0.002 0.000 0.754 82 S HN 0.246 nan 8.310 nan 0.000 0.529 83 R N -1.069 119.431 120.500 0.001 0.000 2.310 83 R HA 0.382 4.722 4.340 0.000 0.000 0.199 83 R C 1.976 178.276 176.300 0.000 0.000 0.891 83 R CA -0.106 55.995 56.100 0.001 0.000 1.060 83 R CB -0.284 30.016 30.300 0.001 0.000 1.188 83 R HN 0.232 nan 8.270 nan 0.000 0.607 84 L N 1.992 123.214 121.223 -0.000 0.000 2.007 84 L HA -0.017 4.323 4.340 0.000 0.000 0.205 84 L C 2.008 178.877 176.870 -0.001 0.000 1.073 84 L CA 2.057 56.897 54.840 -0.001 0.000 0.744 84 L CB -0.480 41.578 42.059 -0.002 0.000 0.898 84 L HN 0.225 nan 8.230 nan 0.000 0.435 85 M N -1.968 117.632 119.600 -0.001 0.000 2.659 85 M HA -0.008 4.472 4.480 0.000 0.000 0.243 85 M C 1.785 178.085 176.300 -0.000 0.000 1.111 85 M CA 0.966 56.266 55.300 -0.001 0.000 1.070 85 M CB -0.435 32.164 32.600 -0.001 0.000 1.525 85 M HN 0.117 nan 8.290 nan 0.000 0.517 86 R N 1.010 121.510 120.500 -0.000 0.000 2.237 86 R HA 0.038 4.378 4.340 0.000 0.000 0.195 86 R C 1.772 178.072 176.300 0.000 0.000 0.956 86 R CA 0.625 56.725 56.100 0.000 0.000 1.029 86 R CB 0.300 30.601 30.300 0.001 0.000 0.972 86 R HN 0.275 nan 8.270 nan 0.000 0.493 87 K N -0.012 120.388 120.400 -0.000 0.000 2.063 87 K HA 0.045 4.365 4.320 0.000 0.000 0.204 87 K C 1.763 178.362 176.600 -0.000 0.000 1.039 87 K CA 1.126 57.413 56.287 -0.000 0.000 0.957 87 K CB -0.235 32.265 32.500 -0.000 0.000 0.764 87 K HN -0.059 nan 8.250 nan 0.000 0.447 88 V N 1.809 121.723 119.914 -0.000 0.000 2.380 88 V HA -0.272 3.848 4.120 0.000 0.000 0.251 88 V C 2.530 178.623 176.094 -0.000 0.000 1.063 88 V CA 2.207 64.506 62.300 -0.001 0.000 1.055 88 V CB -0.582 31.240 31.823 -0.001 0.000 0.657 88 V HN 0.358 nan 8.190 nan 0.000 0.455 89 R N -0.121 120.379 120.500 -0.000 0.000 2.080 89 R HA -0.226 4.114 4.340 0.000 0.000 0.236 89 R C 2.481 178.781 176.300 -0.000 0.000 1.137 89 R CA 2.160 58.260 56.100 -0.000 0.000 0.943 89 R CB -0.205 30.095 30.300 0.000 0.000 0.846 89 R HN 0.642 nan 8.270 nan 0.000 0.431 90 Q N 0.145 119.945 119.800 0.000 0.000 2.079 90 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 90 Q C 2.316 178.316 176.000 -0.000 0.000 0.974 90 Q CA 1.486 57.289 55.803 0.000 0.000 0.840 90 Q CB -0.111 28.627 28.738 0.000 0.000 0.898 90 Q HN 0.365 nan 8.270 nan 0.000 0.430 91 L N 0.289 121.512 121.223 -0.000 0.000 1.994 91 L HA -0.210 4.130 4.340 0.000 0.000 0.208 91 L C 2.404 179.274 176.870 -0.000 0.000 1.071 91 L CA 1.113 55.953 54.840 -0.000 0.000 0.745 91 L CB -0.566 41.493 42.059 -0.000 0.000 0.892 91 L HN 0.249 nan 8.230 nan 0.000 0.431 92 L N -0.142 121.081 121.223 -0.000 0.000 1.973 92 L HA -0.197 4.143 4.340 0.000 0.000 0.208 92 L C 2.734 179.604 176.870 -0.000 0.000 1.073 92 L CA 1.370 56.210 54.840 -0.000 0.000 0.746 92 L CB -0.694 41.365 42.059 -0.000 0.000 0.891 92 L HN 0.393 nan 8.230 nan 0.000 0.433 93 E N 1.462 121.662 120.200 -0.000 0.000 2.501 93 E HA -0.201 4.149 4.350 0.000 0.000 0.203 93 E C 0.930 177.530 176.600 -0.000 0.000 1.072 93 E CA 0.907 57.307 56.400 -0.000 0.000 0.885 93 E CB 0.022 29.722 29.700 0.000 0.000 0.813 93 E HN 0.391 nan 8.360 nan 0.000 0.556 94 A N 0.867 123.687 122.820 -0.000 0.000 3.033 94 A HA 0.494 4.814 4.320 0.000 0.000 0.250 94 A C 0.458 178.042 177.584 -0.000 0.000 1.633 94 A CA 0.555 52.592 52.037 -0.000 0.000 1.290 94 A CB -0.963 18.037 19.000 -0.000 0.000 1.048 94 A HN 0.688 nan 8.150 nan 0.000 0.648 95 A N -1.307 121.513 122.820 -0.000 0.000 2.598 95 A HA 0.347 4.667 4.320 0.000 0.000 0.261 95 A C 0.924 178.508 177.584 -0.000 0.000 1.326 95 A CA 0.592 52.629 52.037 -0.000 0.000 0.710 95 A CB -1.270 17.730 19.000 -0.000 0.000 1.147 95 A HN 2.255 nan 8.150 nan 0.000 0.337 96 G N -0.524 108.276 108.800 -0.000 0.000 4.589 96 G HA2 0.670 4.630 3.960 0.000 0.000 0.218 96 G HA3 0.670 4.630 3.960 0.000 0.000 0.218 96 G C 0.609 175.508 174.900 -0.000 0.000 0.678 96 G CA 1.765 46.865 45.100 -0.000 0.000 0.859 96 G HN 2.972 nan 8.290 nan 0.000 0.650 97 A N 0.466 123.286 122.820 -0.000 0.000 2.507 97 A HA 0.100 4.420 4.320 0.000 0.000 0.684 97 A C -0.411 177.173 177.584 -0.000 0.000 0.218 97 A CA 0.684 52.721 52.037 -0.000 0.000 0.164 97 A CB -0.701 18.299 19.000 -0.000 0.000 3.954 97 A HN 0.469 nan 8.150 nan 0.000 0.547 98 P HA 0.026 nan 4.420 nan 0.000 0.228 98 P C 1.233 178.533 177.300 -0.000 0.000 1.151 98 P CA 1.249 64.349 63.100 -0.000 0.000 0.770 98 P CB -0.439 31.261 31.700 -0.000 0.000 0.786 99 L N -2.229 118.994 121.223 -0.000 0.000 6.482 99 L HA -0.270 4.070 4.340 0.000 0.000 0.059 99 L C 0.893 177.763 176.870 -0.000 0.000 1.496 99 L CA 0.393 55.233 54.840 -0.000 0.000 1.820 99 L CB -2.045 40.014 42.059 -0.000 0.000 2.549 99 L HN -0.083 nan 8.230 nan 0.000 0.995 100 I N 0.553 121.122 120.570 -0.000 0.000 3.221 100 I HA -0.084 4.086 4.170 0.000 0.000 0.337 100 I C 1.176 177.293 176.117 -0.001 0.000 1.175 100 I CA 1.480 62.780 61.300 -0.001 0.000 1.488 100 I CB -0.505 37.495 38.000 -0.001 0.000 1.280 100 I HN 0.478 nan 8.210 nan 0.000 0.533 101 G N 4.870 113.669 108.800 -0.001 0.000 2.351 101 G HA2 0.567 4.527 3.960 0.000 0.000 0.287 101 G HA3 0.567 4.527 3.960 0.000 0.000 0.287 101 G C 0.206 175.106 174.900 -0.001 0.000 1.159 101 G CA 0.111 45.210 45.100 -0.001 0.000 0.929 101 G HN 0.987 nan 8.290 nan 0.000 0.435 102 G N 0.762 109.562 108.800 -0.001 0.000 3.262 102 G HA2 0.505 4.465 3.960 0.000 0.000 0.229 102 G HA3 0.505 4.465 3.960 0.000 0.000 0.229 102 G C 1.136 176.036 174.900 -0.001 0.000 1.280 102 G CA 0.178 45.277 45.100 -0.001 0.000 0.951 102 G HN 0.862 nan 8.290 nan 0.000 0.589 103 G N -0.859 107.941 108.800 -0.001 0.000 2.564 103 G HA2 0.053 4.013 3.960 0.000 0.000 0.217 103 G HA3 0.053 4.013 3.960 0.000 0.000 0.217 103 G C 0.662 175.561 174.900 -0.001 0.000 1.120 103 G CA 0.628 45.727 45.100 -0.001 0.000 0.752 103 G HN 0.478 nan 8.290 nan 0.000 0.558 104 L N 0.706 121.929 121.223 -0.001 0.000 2.334 104 L HA 0.536 4.876 4.340 0.000 0.000 0.275 104 L C 0.333 177.203 176.870 -0.000 0.000 1.036 104 L CA -0.858 53.982 54.840 -0.000 0.000 0.807 104 L CB 1.832 43.891 42.059 -0.000 0.000 1.231 104 L HN 0.004 nan 8.230 nan 0.000 0.438 105 S N 3.817 119.517 115.700 0.000 0.000 3.363 105 S HA 0.537 5.007 4.470 0.000 0.000 0.267 105 S C 0.483 175.083 174.600 0.000 0.000 1.288 105 S CA -0.439 57.761 58.200 0.000 0.000 0.948 105 S CB 0.360 63.560 63.200 0.000 0.000 1.397 105 S HN 0.883 nan 8.310 nan 0.000 0.493 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486