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 1md2_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLXA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLCVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 0.001 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.873 68.868 0.009 0.000 0.612 2 P HA 0.310 nan 4.420 nan 0.000 0.269 2 P C 0.088 177.389 177.300 0.001 0.000 1.209 2 P CA -0.088 63.013 63.100 0.002 0.000 0.776 2 P CB 0.621 32.327 31.700 0.010 0.000 0.876 3 Q N 0.586 120.384 119.800 -0.003 0.000 2.384 3 Q HA 0.052 4.392 4.340 -0.000 0.000 0.207 3 Q C 0.054 176.051 176.000 -0.005 0.000 0.904 3 Q CA 0.429 56.230 55.803 -0.003 0.000 0.933 3 Q CB 0.206 28.941 28.738 -0.005 0.000 1.077 3 Q HN 0.696 nan 8.270 nan 0.000 0.522 4 N N -1.807 116.889 118.700 -0.007 0.000 2.927 4 N HA 0.133 4.872 4.740 -0.000 0.000 0.248 4 N C -0.068 175.433 175.510 -0.014 0.000 1.443 4 N CA -0.634 52.409 53.050 -0.011 0.000 0.870 4 N CB 0.245 38.724 38.487 -0.013 0.000 1.444 4 N HN -0.108 nan 8.380 nan 0.000 0.519 5 I N -0.460 120.097 120.570 -0.022 0.000 2.394 5 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 5 I C 0.966 177.061 176.117 -0.037 0.000 1.136 5 I CA 1.467 62.747 61.300 -0.034 0.000 1.425 5 I CB -0.064 37.907 38.000 -0.047 0.000 1.079 5 I HN 0.721 nan 8.210 nan 0.000 0.425 6 T N 0.461 114.995 114.554 -0.032 0.000 2.777 6 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 6 T C 1.406 176.092 174.700 -0.023 0.000 1.040 6 T CA 1.565 63.645 62.100 -0.033 0.000 1.141 6 T CB -0.251 68.599 68.868 -0.030 0.000 0.868 6 T HN 0.380 nan 8.240 nan 0.000 0.444 7 D N 0.812 121.202 120.400 -0.017 0.000 2.144 7 D HA 0.081 4.720 4.640 -0.000 0.000 0.200 7 D C 1.179 177.478 176.300 -0.002 0.000 0.978 7 D CA 0.208 54.200 54.000 -0.013 0.000 0.833 7 D CB -0.468 40.324 40.800 -0.013 0.000 0.961 7 D HN 0.312 nan 8.370 nan 0.000 0.470 11 E N -0.827 119.321 120.200 -0.087 0.000 2.482 11 E HA 0.068 4.418 4.350 -0.000 0.000 0.196 11 E C -0.552 175.729 176.600 -0.531 0.000 1.047 11 E CA 0.618 56.834 56.400 -0.307 0.000 0.869 11 E CB 0.056 29.503 29.700 -0.422 0.000 0.836 11 E HN 0.703 nan 8.360 nan 0.000 0.520 12 Y N -0.655 119.574 120.300 -0.117 0.000 2.549 12 Y HA 0.298 4.848 4.550 -0.000 0.000 0.339 12 Y C 0.216 176.062 175.900 -0.090 0.000 1.053 12 Y CA -0.918 57.126 58.100 -0.093 0.000 1.105 12 Y CB 1.135 39.607 38.460 0.020 0.000 1.258 12 Y HN -0.106 nan 8.280 nan 0.000 0.478 13 H N 0.119 119.339 119.070 0.250 0.000 2.505 13 H HA 0.225 4.781 4.556 -0.000 0.000 0.355 13 H C -0.232 175.241 175.328 0.241 0.000 1.179 13 H CA -0.265 55.890 56.048 0.178 0.000 1.343 13 H CB 0.387 30.230 29.762 0.136 0.000 1.501 13 H HN 0.696 nan 8.280 nan 0.000 0.569 14 N N -0.443 118.441 118.700 0.307 0.000 2.754 14 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 14 N C -1.017 174.615 175.510 0.203 0.000 1.093 14 N CA 0.767 53.960 53.050 0.239 0.000 0.699 14 N CB -0.854 37.805 38.487 0.285 0.000 1.016 14 N HN 0.686 nan 8.380 nan 0.000 0.552 15 T N -2.408 112.195 114.554 0.083 0.000 2.924 15 T HA 0.669 5.019 4.350 -0.000 0.000 0.291 15 T C -0.633 174.026 174.700 -0.069 0.000 1.045 15 T CA -0.876 61.178 62.100 -0.077 0.000 1.015 15 T CB 2.776 71.515 68.868 -0.216 0.000 1.103 15 T HN 0.281 nan 8.240 nan 0.000 0.496 16 Q N 0.930 120.662 119.800 -0.113 0.000 2.482 16 Q HA 0.579 4.919 4.340 -0.000 0.000 0.286 16 Q C -1.560 174.364 176.000 -0.126 0.000 1.007 16 Q CA -1.256 54.479 55.803 -0.113 0.000 0.801 16 Q CB 1.558 30.213 28.738 -0.139 0.000 1.455 16 Q HN 0.554 nan 8.270 nan 0.000 0.398 17 I N 2.274 122.763 120.570 -0.134 0.000 2.365 17 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 17 I C -0.066 175.939 176.117 -0.188 0.000 1.004 17 I CA -0.260 60.972 61.300 -0.114 0.000 1.311 17 I CB 0.766 38.714 38.000 -0.087 0.000 1.401 17 I HN 0.631 nan 8.210 nan 0.000 0.491 18 H N 4.351 123.391 119.070 -0.050 0.000 2.459 18 H HA 0.333 4.889 4.556 -0.000 0.000 0.332 18 H C -0.437 174.827 175.328 -0.107 0.000 1.094 18 H CA -0.386 55.642 56.048 -0.033 0.000 1.224 18 H CB 1.758 31.533 29.762 0.021 0.000 1.449 18 H HN 0.404 nan 8.280 nan 0.000 0.484 19 T N 5.270 119.831 114.554 0.012 0.000 2.756 19 T HA 0.152 4.502 4.350 -0.000 0.000 0.290 19 T C 1.269 175.920 174.700 -0.081 0.000 0.985 19 T CA -0.603 61.469 62.100 -0.046 0.000 0.955 19 T CB 0.904 69.751 68.868 -0.035 0.000 0.930 19 T HN 0.289 nan 8.240 nan 0.000 0.451 20 L N 2.115 123.239 121.223 -0.166 0.000 2.347 20 L HA 0.275 4.615 4.340 -0.000 0.000 0.196 20 L C 1.006 177.805 176.870 -0.119 0.000 1.072 20 L CA 0.599 55.283 54.840 -0.259 0.000 0.817 20 L CB -1.023 40.646 42.059 -0.650 0.000 1.029 20 L HN 0.652 nan 8.230 nan 0.000 0.478 21 N N 2.201 120.856 118.700 -0.074 0.000 2.686 21 N HA -0.212 4.528 4.740 -0.000 0.000 0.261 21 N C -0.482 175.047 175.510 0.031 0.000 1.001 21 N CA 1.028 54.071 53.050 -0.012 0.000 0.764 21 N CB -0.788 37.693 38.487 -0.010 0.000 0.898 21 N HN 0.479 nan 8.380 nan 0.000 0.544 22 D N -0.703 119.744 120.400 0.078 0.000 2.663 22 D HA 0.196 4.836 4.640 -0.000 0.000 0.233 22 D C -0.714 175.772 176.300 0.311 0.000 1.240 22 D CA -0.666 53.441 54.000 0.179 0.000 0.774 22 D CB 1.016 41.948 40.800 0.221 0.000 1.443 22 D HN 0.215 nan 8.370 nan 0.000 0.441 23 K N 1.294 121.849 120.400 0.258 0.000 2.180 23 K HA 0.434 4.754 4.320 -0.000 0.000 0.251 23 K C 0.149 176.915 176.600 0.277 0.000 1.014 23 K CA -0.534 55.891 56.287 0.230 0.000 0.913 23 K CB 0.730 33.294 32.500 0.107 0.000 1.008 23 K HN 0.382 nan 8.250 nan 0.000 0.490 24 I N 2.298 122.933 120.570 0.107 0.000 2.556 24 I HA -0.045 4.125 4.170 -0.000 0.000 0.284 24 I C 0.843 177.014 176.117 0.091 0.000 1.114 24 I CA -0.168 61.030 61.300 -0.170 0.000 1.418 24 I CB 0.268 38.259 38.000 -0.016 0.000 1.394 24 I HN 0.682 nan 8.210 nan 0.000 0.552 25 F N 5.435 125.311 119.950 -0.124 0.000 2.270 25 F HA -0.001 4.526 4.527 -0.000 0.000 0.295 25 F C 1.234 177.099 175.800 0.108 0.000 1.087 25 F CA 0.521 58.549 58.000 0.047 0.000 1.365 25 F CB 0.348 39.354 39.000 0.011 0.000 1.056 25 F HN 0.529 nan 8.300 nan 0.000 0.506 26 S N -1.475 114.215 115.700 -0.016 0.000 2.556 26 S HA 0.427 4.897 4.470 -0.000 0.000 0.271 26 S C -1.641 172.749 174.600 -0.350 0.000 1.135 26 S CA -0.608 57.433 58.200 -0.265 0.000 0.858 26 S CB 1.732 64.865 63.200 -0.111 0.000 1.114 26 S HN 0.207 nan 8.310 nan 0.000 0.468 27 Y N 0.990 120.864 120.300 -0.710 0.000 2.373 27 Y HA 0.642 5.192 4.550 -0.000 0.000 0.336 27 Y C -1.010 174.690 175.900 -0.334 0.000 0.979 27 Y CA -0.119 57.665 58.100 -0.527 0.000 1.080 27 Y CB 2.160 40.188 38.460 -0.719 0.000 1.190 27 Y HN 0.892 nan 8.280 nan 0.000 0.446 28 T N 6.445 120.533 114.554 -0.778 0.000 2.848 28 T HA 0.430 4.780 4.350 -0.000 0.000 0.285 28 T C -1.378 172.940 174.700 -0.635 0.000 0.995 28 T CA -0.854 60.937 62.100 -0.516 0.000 0.970 28 T CB 1.387 70.080 68.868 -0.292 0.000 0.976 28 T HN 0.713 nan 8.240 nan 0.000 0.441 29 E N 0.887 120.875 120.200 -0.352 0.000 2.340 29 E HA 0.706 5.056 4.350 -0.000 0.000 0.273 29 E C -1.338 175.206 176.600 -0.093 0.000 0.891 29 E CA -0.888 55.385 56.400 -0.210 0.000 0.757 29 E CB 2.065 31.713 29.700 -0.087 0.000 1.231 29 E HN 0.417 nan 8.360 nan 0.000 0.439 30 S N 2.143 117.803 115.700 -0.066 0.000 2.536 30 S HA 0.403 4.873 4.470 -0.000 0.000 0.287 30 S C -0.152 174.437 174.600 -0.018 0.000 1.101 30 S CA -0.818 57.358 58.200 -0.039 0.000 0.950 30 S CB 1.009 64.183 63.200 -0.043 0.000 1.056 30 S HN 0.639 nan 8.310 nan 0.000 0.481 31 L N 2.656 123.873 121.223 -0.010 0.000 2.808 31 L HA 0.732 5.072 4.340 -0.000 0.000 0.246 31 L C 0.708 177.575 176.870 -0.005 0.000 1.153 31 L CA -0.263 54.575 54.840 -0.004 0.000 0.956 31 L CB -0.438 41.622 42.059 0.001 0.000 1.270 31 L HN 0.551 nan 8.230 nan 0.000 0.528 32 A N 0.829 123.644 122.820 -0.009 0.000 2.462 32 A HA 0.574 4.894 4.320 -0.000 0.000 0.243 32 A C 0.950 178.531 177.584 -0.005 0.000 1.076 32 A CA 0.211 52.244 52.037 -0.008 0.000 0.773 32 A CB -0.295 18.698 19.000 -0.011 0.000 1.010 32 A HN 0.434 nan 8.150 nan 0.000 0.493 33 G N 0.858 109.656 108.800 -0.003 0.000 2.340 33 G HA2 0.410 4.370 3.960 -0.000 0.000 0.245 33 G HA3 0.410 4.370 3.960 -0.000 0.000 0.245 33 G C 0.493 175.392 174.900 -0.002 0.000 1.294 33 G CA 0.085 45.184 45.100 -0.002 0.000 0.896 33 G HN 0.915 nan 8.290 nan 0.000 0.522 34 K N 0.406 120.807 120.400 0.001 0.000 3.553 34 K HA -0.138 4.182 4.320 -0.000 0.000 0.303 34 K C 0.788 177.389 176.600 0.002 0.000 1.327 34 K CA 1.118 57.406 56.287 0.002 0.000 0.983 34 K CB -0.902 31.598 32.500 0.000 0.000 1.275 34 K HN 0.580 nan 8.250 nan 0.000 0.453 35 R N 1.076 121.575 120.500 -0.002 0.000 2.734 35 R HA 0.140 4.480 4.340 -0.000 0.000 0.395 35 R C -0.720 175.575 176.300 -0.008 0.000 1.096 35 R CA -0.213 55.884 56.100 -0.005 0.000 1.071 35 R CB 0.457 30.750 30.300 -0.011 0.000 1.348 35 R HN 0.145 nan 8.270 nan 0.000 0.600 36 E N 2.264 122.463 120.200 -0.002 0.000 1.802 36 E HA 0.170 4.520 4.350 -0.000 0.000 0.265 36 E C 0.563 177.163 176.600 -0.001 0.000 1.168 36 E CA 0.096 56.495 56.400 -0.002 0.000 1.033 36 E CB 0.271 29.972 29.700 0.003 0.000 1.095 36 E HN 0.294 nan 8.360 nan 0.000 0.436 37 M N -0.859 118.733 119.600 -0.013 0.000 2.716 37 M HA 0.879 5.359 4.480 -0.000 0.000 0.278 37 M C -1.402 174.866 176.300 -0.054 0.000 1.281 37 M CA -1.310 53.981 55.300 -0.016 0.000 0.814 37 M CB 1.923 34.518 32.600 -0.009 0.000 1.719 37 M HN 0.117 nan 8.290 nan 0.000 0.457 38 A N 1.353 124.136 122.820 -0.061 0.000 2.401 38 A HA 0.923 5.242 4.320 -0.000 0.000 0.310 38 A C -1.282 176.217 177.584 -0.143 0.000 1.075 38 A CA -0.805 51.130 52.037 -0.170 0.000 0.746 38 A CB 1.362 20.281 19.000 -0.136 0.000 1.277 38 A HN 0.829 nan 8.150 nan 0.000 0.425 39 I N 2.338 122.761 120.570 -0.245 0.000 2.533 39 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 39 I C -0.595 175.416 176.117 -0.178 0.000 1.056 39 I CA -0.492 60.722 61.300 -0.142 0.000 1.057 39 I CB 1.923 39.849 38.000 -0.125 0.000 1.240 39 I HN 0.713 nan 8.210 nan 0.000 0.423 40 I N 2.245 122.796 120.570 -0.030 0.000 2.740 40 I HA 0.841 5.011 4.170 -0.000 0.000 0.303 40 I C -0.268 175.852 176.117 0.006 0.000 1.044 40 I CA -0.388 60.892 61.300 -0.034 0.000 1.064 40 I CB 2.346 40.363 38.000 0.029 0.000 1.249 40 I HN 0.586 nan 8.210 nan 0.000 0.433 41 T N 0.578 115.087 114.554 -0.075 0.000 2.916 41 T HA 0.707 5.057 4.350 -0.000 0.000 0.292 41 T C -0.881 173.715 174.700 -0.172 0.000 1.064 41 T CA -0.532 61.565 62.100 -0.005 0.000 1.011 41 T CB 1.693 70.599 68.868 0.063 0.000 1.152 41 T HN 0.449 nan 8.240 nan 0.000 0.510 42 F N 0.692 120.748 119.950 0.177 0.000 2.541 42 F HA 0.512 5.039 4.527 0.000 0.000 0.331 42 F C 1.769 177.562 175.800 -0.012 0.000 1.057 42 F CA -1.363 56.737 58.000 0.168 0.000 0.975 42 F CB 1.995 41.092 39.000 0.160 0.000 1.246 42 F HN 0.817 nan 8.300 nan 0.000 0.484 43 K N -0.207 120.262 120.400 0.114 0.000 2.362 43 K HA -0.151 4.169 4.320 -0.000 0.000 0.200 43 K C 0.728 177.247 176.600 -0.136 0.000 1.046 43 K CA 1.593 57.737 56.287 -0.239 0.000 0.952 43 K CB -0.425 32.000 32.500 -0.125 0.000 0.753 43 K HN 0.609 nan 8.250 nan 0.000 0.466 44 N N 0.644 119.352 118.700 0.013 0.000 2.521 44 N HA 0.009 4.748 4.740 -0.000 0.000 0.188 44 N C 1.087 176.581 175.510 -0.026 0.000 1.146 44 N CA 0.847 53.895 53.050 -0.003 0.000 0.893 44 N CB 0.292 38.801 38.487 0.037 0.000 0.975 44 N HN 0.481 nan 8.380 nan 0.000 0.451 45 G N -1.351 107.421 108.800 -0.047 0.000 2.199 45 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 45 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 45 G C 0.271 175.131 174.900 -0.067 0.000 0.982 45 G CA 0.180 45.238 45.100 -0.070 0.000 0.632 45 G HN 0.843 nan 8.290 nan 0.000 0.529 46 A N 0.287 123.103 122.820 -0.008 0.000 2.511 46 A HA 0.599 4.919 4.320 -0.000 0.000 0.242 46 A C 0.600 178.043 177.584 -0.235 0.000 1.069 46 A CA 1.561 53.507 52.037 -0.152 0.000 0.763 46 A CB 0.299 19.293 19.000 -0.009 0.000 1.001 46 A HN 0.876 nan 8.150 nan 0.000 0.498 47 T N 2.311 116.485 114.554 -0.633 0.000 2.861 47 T HA 0.670 5.020 4.350 -0.000 0.000 0.287 47 T C -1.002 173.196 174.700 -0.838 0.000 1.003 47 T CA 0.013 61.832 62.100 -0.467 0.000 0.977 47 T CB 0.638 69.348 68.868 -0.264 0.000 0.996 47 T HN 0.393 nan 8.240 nan 0.000 0.448 48 F N 1.484 121.457 119.950 0.039 0.000 2.599 48 F HA 0.563 5.090 4.527 -0.000 0.000 0.311 48 F C 0.068 175.899 175.800 0.052 0.000 1.076 48 F CA -1.147 56.890 58.000 0.062 0.000 0.937 48 F CB 2.029 41.095 39.000 0.111 0.000 1.282 48 F HN 0.485 nan 8.300 nan 0.000 0.460 49 Q N 0.248 120.202 119.800 0.256 0.000 2.348 49 Q HA 0.820 5.160 4.340 -0.000 0.000 0.271 49 Q C -1.835 174.272 176.000 0.178 0.000 1.067 49 Q CA -1.140 54.758 55.803 0.157 0.000 0.839 49 Q CB 2.508 31.310 28.738 0.108 0.000 1.354 49 Q HN 0.441 nan 8.270 nan 0.000 0.447 50 V N 2.334 122.319 119.914 0.118 0.000 2.333 50 V HA 0.168 4.288 4.120 -0.000 0.000 0.274 50 V C 0.019 176.171 176.094 0.098 0.000 1.028 50 V CA -0.493 61.879 62.300 0.119 0.000 0.851 50 V CB 0.702 32.579 31.823 0.090 0.000 1.000 50 V HN 0.773 nan 8.190 nan 0.000 0.456 51 E N 2.599 122.878 120.200 0.132 0.000 2.422 51 E HA 0.161 4.511 4.350 -0.000 0.000 0.260 51 E C -0.289 176.363 176.600 0.086 0.000 1.108 51 E CA -0.384 56.087 56.400 0.118 0.000 0.943 51 E CB 0.989 30.792 29.700 0.172 0.000 0.961 51 E HN 0.451 nan 8.360 nan 0.000 0.443 52 V N 3.736 123.695 119.914 0.075 0.000 2.673 52 V HA 0.008 4.128 4.120 -0.000 0.000 0.303 52 V C -2.006 174.151 176.094 0.104 0.000 1.046 52 V CA -1.091 61.244 62.300 0.057 0.000 1.126 52 V CB 0.205 32.053 31.823 0.042 0.000 0.934 52 V HN 0.595 nan 8.190 nan 0.000 0.487 53 P HA 0.295 nan 4.420 nan 0.000 0.264 53 P C 0.187 177.599 177.300 0.187 0.000 1.193 53 P CA 0.600 63.752 63.100 0.086 0.000 0.763 53 P CB 0.571 32.268 31.700 -0.004 0.000 0.810 54 G N 0.533 109.554 108.800 0.369 0.000 2.921 54 G HA2 0.350 4.310 3.960 -0.000 0.000 0.291 54 G HA3 0.350 4.310 3.960 -0.000 0.000 0.291 54 G C 0.772 175.695 174.900 0.040 0.000 1.370 54 G CA -0.081 45.086 45.100 0.111 0.000 0.847 54 G HN 0.320 nan 8.290 nan 0.000 0.532 55 S N -0.549 115.130 115.700 -0.034 0.000 2.474 55 S HA -0.155 4.315 4.470 -0.000 0.000 0.235 55 S C 2.005 176.546 174.600 -0.099 0.000 0.997 55 S CA 1.981 60.154 58.200 -0.044 0.000 0.949 55 S CB -0.232 62.945 63.200 -0.038 0.000 0.766 55 S HN 0.668 nan 8.310 nan 0.000 0.517 56 Q N 0.795 120.463 119.800 -0.219 0.000 2.230 56 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 56 Q C -0.211 175.603 176.000 -0.310 0.000 0.963 56 Q CA 0.994 56.609 55.803 -0.313 0.000 0.866 56 Q CB -0.953 27.508 28.738 -0.461 0.000 0.931 56 Q HN 0.788 nan 8.270 nan 0.000 0.452 57 H N 1.669 120.693 119.070 -0.077 0.000 2.610 57 H HA 0.361 4.916 4.556 -0.000 0.000 0.336 57 H C 0.434 175.749 175.328 -0.021 0.000 1.087 57 H CA -0.475 55.539 56.048 -0.056 0.000 1.405 57 H CB 0.922 30.658 29.762 -0.043 0.000 1.460 57 H HN 0.310 nan 8.280 nan 0.000 0.538 58 I N -0.778 119.868 120.570 0.126 0.000 3.021 58 I HA 0.141 4.311 4.170 -0.000 0.000 0.303 58 I C 0.512 176.675 176.117 0.078 0.000 1.044 58 I CA -0.746 60.603 61.300 0.081 0.000 1.266 58 I CB 0.967 39.009 38.000 0.070 0.000 1.447 58 I HN 0.464 nan 8.210 nan 0.000 0.593 59 D N 1.588 122.020 120.400 0.053 0.000 2.149 59 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 59 D C 2.314 178.636 176.300 0.037 0.000 0.990 59 D CA 2.081 56.105 54.000 0.040 0.000 0.839 59 D CB -0.117 40.701 40.800 0.031 0.000 0.948 59 D HN 0.791 nan 8.370 nan 0.000 0.460 60 S N 0.007 115.734 115.700 0.044 0.000 2.447 60 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 60 S C 1.765 176.390 174.600 0.041 0.000 1.006 60 S CA 0.605 58.830 58.200 0.041 0.000 0.957 60 S CB -0.301 62.928 63.200 0.049 0.000 0.773 60 S HN 0.314 nan 8.310 nan 0.000 0.507 61 Q N 1.008 120.837 119.800 0.050 0.000 2.311 61 Q HA 0.074 4.414 4.340 -0.000 0.000 0.203 61 Q C 1.986 177.968 176.000 -0.030 0.000 0.954 61 Q CA 0.710 56.532 55.803 0.032 0.000 0.885 61 Q CB -0.136 28.643 28.738 0.069 0.000 0.963 61 Q HN 0.621 nan 8.270 nan 0.000 0.471 62 K N 1.101 121.487 120.400 -0.024 0.000 2.032 62 K HA -0.159 4.160 4.320 -0.000 0.000 0.209 62 K C 1.923 178.501 176.600 -0.035 0.000 1.048 62 K CA 1.206 57.465 56.287 -0.047 0.000 0.927 62 K CB -0.053 32.436 32.500 -0.017 0.000 0.712 62 K HN 0.088 nan 8.250 nan 0.000 0.441 63 K N 0.462 120.855 120.400 -0.012 0.000 2.097 63 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 63 K C 2.200 178.797 176.600 -0.005 0.000 1.050 63 K CA 1.129 57.413 56.287 -0.005 0.000 0.938 63 K CB -0.096 32.406 32.500 0.004 0.000 0.718 63 K HN 0.141 nan 8.250 nan 0.000 0.442 64 A N 1.284 124.102 122.820 -0.003 0.000 1.969 64 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 64 A C 2.058 179.640 177.584 -0.003 0.000 1.169 64 A CA 1.052 53.092 52.037 0.005 0.000 0.635 64 A CB -0.466 18.546 19.000 0.020 0.000 0.810 64 A HN 0.152 nan 8.150 nan 0.000 0.445 65 I N -0.211 120.337 120.570 -0.037 0.000 2.179 65 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 65 I C 2.409 178.517 176.117 -0.015 0.000 1.088 65 I CA 1.261 62.530 61.300 -0.051 0.000 1.357 65 I CB -0.310 37.601 38.000 -0.149 0.000 1.051 65 I HN 0.277 nan 8.210 nan 0.000 0.409 66 E N 0.563 120.753 120.200 -0.016 0.000 2.077 66 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 66 E C 2.143 178.752 176.600 0.016 0.000 0.989 66 E CA 1.038 57.440 56.400 0.003 0.000 0.800 66 E CB -0.466 29.234 29.700 0.000 0.000 0.746 66 E HN 0.445 nan 8.360 nan 0.000 0.452 67 R N 0.266 120.773 120.500 0.012 0.000 2.081 67 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 67 R C 2.312 178.627 176.300 0.026 0.000 1.131 67 R CA 1.654 57.764 56.100 0.016 0.000 0.960 67 R CB -0.194 30.113 30.300 0.013 0.000 0.856 67 R HN 0.076 nan 8.270 nan 0.000 0.436 68 M N 1.193 120.812 119.600 0.031 0.000 2.159 68 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 68 M C 1.604 177.947 176.300 0.073 0.000 1.063 68 M CA 1.811 57.140 55.300 0.048 0.000 1.110 68 M CB 0.023 32.654 32.600 0.052 0.000 1.374 68 M HN 0.013 nan 8.290 nan 0.000 0.411 69 K N -0.223 120.225 120.400 0.079 0.000 2.097 69 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 69 K C 1.571 178.230 176.600 0.099 0.000 1.050 69 K CA 1.420 57.785 56.287 0.130 0.000 0.938 69 K CB -0.316 32.255 32.500 0.119 0.000 0.718 69 K HN 0.368 nan 8.250 nan 0.000 0.442 70 D N 0.266 120.695 120.400 0.048 0.000 2.123 70 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 70 D C 1.843 178.140 176.300 -0.005 0.000 0.992 70 D CA 1.368 55.374 54.000 0.011 0.000 0.833 70 D CB -0.453 40.352 40.800 0.007 0.000 0.954 70 D HN 0.116 nan 8.370 nan 0.000 0.455 71 T N 1.110 115.675 114.554 0.018 0.000 2.746 71 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 71 T C 2.206 176.919 174.700 0.021 0.000 1.039 71 T CA 0.565 62.674 62.100 0.016 0.000 1.142 71 T CB -0.228 68.656 68.868 0.027 0.000 0.866 71 T HN 0.123 nan 8.240 nan 0.000 0.444 72 L N 0.473 121.732 121.223 0.059 0.000 2.093 72 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 72 L C 2.846 179.687 176.870 -0.047 0.000 1.085 72 L CA 1.225 56.125 54.840 0.101 0.000 0.755 72 L CB -0.535 41.671 42.059 0.244 0.000 0.904 72 L HN 0.165 nan 8.230 nan 0.000 0.435 73 R N 0.568 120.910 120.500 -0.264 0.000 2.083 73 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 73 R C 2.314 178.464 176.300 -0.250 0.000 1.137 73 R CA 1.884 57.612 56.100 -0.620 0.000 0.951 73 R CB -0.289 29.663 30.300 -0.580 0.000 0.851 73 R HN 0.207 nan 8.270 nan 0.000 0.434 74 I N 0.893 121.385 120.570 -0.131 0.000 2.353 74 I HA -0.087 4.083 4.170 -0.000 0.000 0.248 74 I C 2.091 178.175 176.117 -0.055 0.000 1.119 74 I CA 1.403 62.655 61.300 -0.079 0.000 1.417 74 I CB -0.221 37.747 38.000 -0.054 0.000 1.078 74 I HN 0.294 nan 8.210 nan 0.000 0.421 75 A N -0.264 122.542 122.820 -0.023 0.000 1.908 75 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 75 A C 2.378 179.959 177.584 -0.005 0.000 1.181 75 A CA 2.043 54.082 52.037 0.004 0.000 0.627 75 A CB -1.362 17.668 19.000 0.049 0.000 0.818 75 A HN 0.605 nan 8.150 nan 0.000 0.445 76 Y N 0.485 120.730 120.300 -0.092 0.000 2.145 76 Y HA -0.155 4.395 4.550 -0.000 0.000 0.286 76 Y C 1.900 177.744 175.900 -0.095 0.000 1.145 76 Y CA 1.927 59.971 58.100 -0.094 0.000 1.148 76 Y CB -0.341 38.042 38.460 -0.128 0.000 0.981 76 Y HN 0.207 nan 8.280 nan 0.000 0.507 77 L N -0.421 120.656 121.223 -0.243 0.000 2.217 77 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 77 L C 2.201 178.927 176.870 -0.240 0.000 1.107 77 L CA 1.657 56.326 54.840 -0.285 0.000 0.783 77 L CB -0.708 41.285 42.059 -0.110 0.000 0.919 77 L HN 0.382 nan 8.230 nan 0.000 0.442 78 T N -4.529 109.924 114.554 -0.170 0.000 3.107 78 T HA 0.062 4.412 4.350 -0.000 0.000 0.249 78 T C 0.654 175.282 174.700 -0.120 0.000 1.096 78 T CA -0.131 61.896 62.100 -0.120 0.000 1.012 78 T CB -0.035 68.789 68.868 -0.072 0.000 0.977 78 T HN 0.376 nan 8.240 nan 0.000 0.527 79 E N 0.256 120.354 120.200 -0.169 0.000 2.586 79 E HA -0.178 4.172 4.350 -0.000 0.000 0.259 79 E C 0.277 176.853 176.600 -0.040 0.000 1.107 79 E CA 0.051 56.377 56.400 -0.123 0.000 0.754 79 E CB -2.156 27.476 29.700 -0.113 0.000 1.335 79 E HN 0.846 nan 8.360 nan 0.000 0.411 80 A N 1.521 124.326 122.820 -0.024 0.000 2.511 80 A HA 0.185 4.505 4.320 -0.000 0.000 0.242 80 A C 0.486 178.102 177.584 0.053 0.000 1.069 80 A CA 0.285 52.329 52.037 0.011 0.000 0.763 80 A CB 0.448 19.455 19.000 0.011 0.000 1.001 80 A HN 0.244 nan 8.150 nan 0.000 0.498 81 K N 2.609 123.041 120.400 0.053 0.000 2.368 81 K HA 0.365 4.685 4.320 -0.000 0.000 0.282 81 K C -0.780 175.872 176.600 0.086 0.000 1.035 81 K CA -0.317 56.019 56.287 0.082 0.000 0.973 81 K CB 0.459 32.992 32.500 0.056 0.000 0.957 81 K HN 0.399 nan 8.250 nan 0.000 0.474 82 V N 5.101 125.098 119.914 0.138 0.000 2.461 82 V HA 0.023 4.143 4.120 -0.000 0.000 0.275 82 V C 1.291 177.398 176.094 0.020 0.000 1.047 82 V CA -0.184 62.178 62.300 0.104 0.000 0.955 82 V CB 1.127 33.085 31.823 0.225 0.000 0.988 82 V HN 1.003 nan 8.190 nan 0.000 0.471 83 E N 4.585 124.781 120.200 -0.007 0.000 2.011 83 E HA 0.041 4.391 4.350 -0.000 0.000 0.191 83 E C 0.305 176.863 176.600 -0.070 0.000 0.979 83 E CA 0.789 57.170 56.400 -0.031 0.000 0.822 83 E CB 0.381 30.069 29.700 -0.021 0.000 0.782 83 E HN 0.638 nan 8.360 nan 0.000 0.459 84 K N 0.041 120.397 120.400 -0.073 0.000 2.435 84 K HA 0.502 4.822 4.320 -0.000 0.000 0.251 84 K C -1.140 175.385 176.600 -0.125 0.000 0.954 84 K CA -0.581 55.647 56.287 -0.098 0.000 0.820 84 K CB 2.264 34.721 32.500 -0.071 0.000 1.292 84 K HN 0.053 nan 8.250 nan 0.000 0.436 85 L N 1.320 122.443 121.223 -0.166 0.000 2.341 85 L HA 0.450 4.790 4.340 -0.000 0.000 0.278 85 L C -0.646 176.142 176.870 -0.136 0.000 1.005 85 L CA -1.035 53.684 54.840 -0.202 0.000 0.818 85 L CB 1.840 43.644 42.059 -0.425 0.000 1.259 85 L HN 0.676 nan 8.230 nan 0.000 0.418 86 C N 5.324 124.528 119.300 -0.160 0.000 2.325 86 C HA 0.739 5.199 4.460 -0.000 0.000 0.347 86 C C 0.226 175.064 174.990 -0.253 0.000 1.263 86 C CA -0.418 58.482 59.018 -0.198 0.000 1.806 86 C CB -0.108 27.483 27.740 -0.248 0.000 2.405 86 C HN 0.627 nan 8.230 nan 0.000 0.537 87 V N 4.632 124.433 119.914 -0.188 0.000 3.040 87 V HA 0.701 4.821 4.120 -0.000 0.000 0.312 87 V C -0.794 175.170 176.094 -0.218 0.000 1.115 87 V CA -0.942 61.285 62.300 -0.121 0.000 0.998 87 V CB 1.681 33.642 31.823 0.230 0.000 1.042 87 V HN 0.920 nan 8.190 nan 0.000 0.433 88 W N 3.138 124.447 121.300 0.015 0.000 2.322 88 W HA 0.356 5.016 4.660 -0.000 0.000 0.307 88 W C 0.342 176.787 176.519 -0.123 0.000 1.220 88 W CA -0.130 57.197 57.345 -0.029 0.000 1.210 88 W CB 1.404 30.863 29.460 -0.003 0.000 1.223 88 W HN 0.996 nan 8.180 nan 0.000 0.511 89 N N 1.167 119.847 118.700 -0.034 0.000 2.251 89 N HA -0.120 4.620 4.740 -0.000 0.000 0.217 89 N C 0.195 175.656 175.510 -0.082 0.000 1.124 89 N CA -0.076 52.719 53.050 -0.425 0.000 0.843 89 N CB -0.532 37.661 38.487 -0.491 0.000 1.024 89 N HN 0.262 nan 8.380 nan 0.000 0.501 90 N N 0.022 118.761 118.700 0.065 0.000 2.251 90 N HA 0.080 4.820 4.740 -0.000 0.000 0.217 90 N C -0.518 175.042 175.510 0.084 0.000 1.124 90 N CA -0.044 53.052 53.050 0.075 0.000 0.843 90 N CB 0.422 38.947 38.487 0.065 0.000 1.024 90 N HN -0.037 nan 8.380 nan 0.000 0.501 91 K N -0.251 120.229 120.400 0.134 0.000 2.443 91 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 91 K C -0.968 175.758 176.600 0.210 0.000 0.972 91 K CA -0.378 55.994 56.287 0.141 0.000 0.833 91 K CB 1.968 34.557 32.500 0.149 0.000 1.317 91 K HN -0.064 nan 8.250 nan 0.000 0.441 92 T N 2.805 117.442 114.554 0.138 0.000 2.881 92 T HA 0.420 4.769 4.350 -0.000 0.000 0.291 92 T C -2.436 172.298 174.700 0.058 0.000 0.990 92 T CA -1.274 60.890 62.100 0.106 0.000 0.976 92 T CB 1.681 70.586 68.868 0.062 0.000 0.970 92 T HN 0.271 nan 8.240 nan 0.000 0.438 93 P HA 0.223 nan 4.420 nan 0.000 0.271 93 P C -0.094 177.310 177.300 0.174 0.000 1.233 93 P CA -0.449 62.653 63.100 0.003 0.000 0.789 93 P CB 0.331 31.996 31.700 -0.058 0.000 0.951 94 H N -0.456 118.657 119.070 0.071 0.000 3.016 94 H HA 0.267 4.823 4.556 -0.000 0.000 0.345 94 H C 0.364 175.878 175.328 0.310 0.000 1.066 94 H CA -0.032 56.155 56.048 0.231 0.000 1.390 94 H CB -0.223 29.740 29.762 0.336 0.000 1.344 94 H HN 0.427 nan 8.280 nan 0.000 0.605 95 A N 4.204 127.293 122.820 0.448 0.000 2.288 95 A HA 0.414 4.734 4.320 -0.000 0.000 0.320 95 A C 0.264 178.102 177.584 0.424 0.000 1.217 95 A CA -0.718 51.572 52.037 0.421 0.000 0.840 95 A CB 0.170 19.423 19.000 0.422 0.000 1.179 95 A HN 0.663 nan 8.150 nan 0.000 0.504 96 I N 2.283 123.038 120.570 0.310 0.000 2.556 96 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 96 I C 1.289 177.483 176.117 0.128 0.000 1.114 96 I CA 0.265 61.652 61.300 0.145 0.000 1.418 96 I CB 1.461 39.522 38.000 0.102 0.000 1.394 96 I HN 0.791 nan 8.210 nan 0.000 0.552 97 A N 5.241 127.919 122.820 -0.236 0.000 2.070 97 A HA 0.731 5.051 4.320 -0.000 0.000 0.202 97 A C 0.719 178.145 177.584 -0.264 0.000 1.277 97 A CA 0.634 52.375 52.037 -0.493 0.000 0.872 97 A CB 0.354 18.496 19.000 -1.430 0.000 0.933 97 A HN 0.765 nan 8.150 nan 0.000 0.475 98 A N -0.934 121.757 122.820 -0.216 0.000 2.612 98 A HA 0.678 4.998 4.320 -0.000 0.000 0.293 98 A C -1.420 176.102 177.584 -0.103 0.000 1.075 98 A CA -0.242 51.716 52.037 -0.132 0.000 0.680 98 A CB 0.672 19.587 19.000 -0.141 0.000 1.279 98 A HN 0.659 nan 8.150 nan 0.000 0.411 99 I N 1.109 121.642 120.570 -0.062 0.000 2.647 99 I HA 0.673 4.843 4.170 -0.000 0.000 0.295 99 I C -0.319 175.778 176.117 -0.033 0.000 1.078 99 I CA -0.346 60.926 61.300 -0.047 0.000 1.048 99 I CB 2.243 40.236 38.000 -0.011 0.000 1.239 99 I HN 0.872 nan 8.210 nan 0.000 0.421 100 S N 7.260 122.940 115.700 -0.033 0.000 2.500 100 S HA 0.724 5.194 4.470 -0.000 0.000 0.301 100 S C -0.807 173.789 174.600 -0.008 0.000 1.092 100 S CA -0.884 57.304 58.200 -0.021 0.000 1.030 100 S CB 1.842 65.025 63.200 -0.028 0.000 1.031 100 S HN 0.613 nan 8.310 nan 0.000 0.483 101 M N 2.448 122.049 119.600 0.002 0.000 2.321 101 M HA 0.775 5.255 4.480 -0.000 0.000 0.315 101 M C -0.520 175.784 176.300 0.006 0.000 1.052 101 M CA -0.489 54.818 55.300 0.011 0.000 0.936 101 M CB 2.195 34.806 32.600 0.018 0.000 1.639 101 M HN 1.026 nan 8.290 nan 0.000 0.433 102 A N 2.704 125.529 122.820 0.007 0.000 2.605 102 A HA 0.805 5.125 4.320 -0.000 0.000 0.294 102 A C -0.848 176.741 177.584 0.008 0.000 1.062 102 A CA -0.829 51.211 52.037 0.004 0.000 0.682 102 A CB 1.244 20.243 19.000 -0.001 0.000 1.278 102 A HN 0.889 nan 8.150 nan 0.000 0.410 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.492 38.487 0.008 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667