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 2wwm_1_O DATA FIRST_RESID 9 DATA SEQUENCE GSPPCFLRFP RPVRVVSGAE AELKCVVLGE PPPVVVWEKG GQQLAASERL DATA SEQUENCE SFPADGAEHG LLLTAALPTD AGVYVCRARN AAGEAYAAAA VTVLEPP 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 4.066 3.960 0.176 0.000 0.244 9 G C 0.000 174.889 174.900 -0.018 0.000 0.946 9 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 10 S N 1.971 117.656 115.700 -0.024 0.000 2.584 10 S HA 0.601 5.177 4.470 0.176 0.000 0.282 10 S C -3.250 171.325 174.600 -0.041 0.000 1.138 10 S CA -0.595 57.589 58.200 -0.027 0.000 0.987 10 S CB 2.408 65.593 63.200 -0.025 0.000 1.137 10 S HN 0.242 nan 8.310 nan 0.000 0.457 11 P HA 0.385 nan 4.420 nan 0.000 0.274 11 P C -2.834 174.413 177.300 -0.088 0.000 1.246 11 P CA -1.420 61.645 63.100 -0.058 0.000 0.795 11 P CB -0.792 30.883 31.700 -0.041 0.000 1.006 12 P HA 0.091 nan 4.420 nan 0.000 0.269 12 P C -0.421 176.736 177.300 -0.238 0.000 1.209 12 P CA 0.185 63.156 63.100 -0.216 0.000 0.776 12 P CB 0.126 31.654 31.700 -0.286 0.000 0.876 13 C N 0.703 119.817 119.300 -0.309 0.000 3.285 13 C HA 0.644 5.209 4.460 0.176 0.000 0.325 13 C C -1.327 173.456 174.990 -0.345 0.000 1.304 13 C CA -1.125 57.737 59.018 -0.260 0.000 1.319 13 C CB 0.340 28.039 27.740 -0.069 0.000 1.640 13 C HN 0.324 nan 8.230 nan 0.000 0.477 14 F N 2.055 122.029 119.950 0.039 0.000 2.391 14 F HA 0.501 5.167 4.527 0.231 0.000 0.359 14 F C 1.119 176.963 175.800 0.074 0.000 1.122 14 F CA -0.642 57.393 58.000 0.058 0.000 1.120 14 F CB 1.356 40.420 39.000 0.107 0.000 1.142 14 F HN 0.691 nan 8.300 nan 0.000 0.483 15 L N 3.427 124.766 121.223 0.192 0.000 2.027 15 L HA 0.061 4.507 4.340 0.176 0.000 0.206 15 L C 0.633 177.614 176.870 0.184 0.000 1.074 15 L CA 1.764 56.694 54.840 0.151 0.000 0.745 15 L CB -0.143 41.976 42.059 0.100 0.000 0.898 15 L HN 0.434 nan 8.230 nan 0.000 0.433 16 R N -1.004 119.631 120.500 0.225 0.000 2.476 16 R HA 0.249 4.694 4.340 0.176 0.000 0.305 16 R C -1.307 175.142 176.300 0.249 0.000 0.965 16 R CA -0.723 55.505 56.100 0.213 0.000 0.867 16 R CB 1.385 31.778 30.300 0.155 0.000 1.176 16 R HN -0.004 nan 8.270 nan 0.000 0.447 17 F N 5.072 125.047 119.950 0.042 0.000 2.389 17 F HA 0.358 4.901 4.527 0.027 0.000 0.337 17 F C -1.723 174.038 175.800 -0.063 0.000 1.112 17 F CA -1.919 56.011 58.000 -0.118 0.000 1.192 17 F CB 0.830 39.755 39.000 -0.126 0.000 1.185 17 F HN 0.348 nan 8.300 nan 0.000 0.552 18 P HA 0.153 nan 4.420 nan 0.000 0.276 18 P C -1.122 176.200 177.300 0.036 0.000 1.235 18 P CA -0.170 62.817 63.100 -0.188 0.000 0.772 18 P CB 0.757 32.316 31.700 -0.234 0.000 0.871 19 R N 3.493 124.059 120.500 0.109 0.000 2.598 19 R HA 0.493 4.939 4.340 0.176 0.000 0.279 19 R C -2.120 174.241 176.300 0.102 0.000 0.984 19 R CA -2.275 53.911 56.100 0.143 0.000 0.999 19 R CB 0.056 30.423 30.300 0.112 0.000 1.114 19 R HN 0.398 nan 8.270 nan 0.000 0.493 20 P HA 0.030 nan 4.420 nan 0.000 0.269 20 P C -0.353 176.978 177.300 0.052 0.000 1.209 20 P CA -0.116 63.034 63.100 0.083 0.000 0.776 20 P CB 0.578 32.327 31.700 0.081 0.000 0.876 21 V N 0.521 120.458 119.914 0.039 0.000 2.735 21 V HA 0.664 4.890 4.120 0.176 0.000 0.310 21 V C -0.365 175.742 176.094 0.021 0.000 1.061 21 V CA -1.088 61.222 62.300 0.017 0.000 0.913 21 V CB 2.250 34.065 31.823 -0.013 0.000 1.005 21 V HN 0.476 nan 8.190 nan 0.000 0.428 22 R N 2.603 123.113 120.500 0.015 0.000 2.409 22 R HA 0.847 5.293 4.340 0.176 0.000 0.313 22 R C -1.793 174.510 176.300 0.006 0.000 0.953 22 R CA -0.413 55.696 56.100 0.016 0.000 0.849 22 R CB 1.932 32.243 30.300 0.017 0.000 1.171 22 R HN 0.866 nan 8.270 nan 0.000 0.458 23 V N 4.813 124.730 119.914 0.005 0.000 3.007 23 V HA 0.424 4.650 4.120 0.176 0.000 0.311 23 V C -0.861 175.233 176.094 -0.000 0.000 1.120 23 V CA -0.781 61.517 62.300 -0.003 0.000 0.980 23 V CB 2.571 34.386 31.823 -0.013 0.000 1.033 23 V HN 0.506 nan 8.190 nan 0.000 0.429 24 V N 4.403 124.315 119.914 -0.003 0.000 2.555 24 V HA 0.227 4.453 4.120 0.176 0.000 0.286 24 V C 0.887 176.979 176.094 -0.004 0.000 1.044 24 V CA 0.441 62.740 62.300 -0.002 0.000 1.026 24 V CB 1.488 33.309 31.823 -0.004 0.000 0.981 24 V HN 1.035 nan 8.190 nan 0.000 0.480 25 S N 4.149 119.848 115.700 -0.001 0.000 2.575 25 S HA 0.299 4.875 4.470 0.176 0.000 0.295 25 S C 1.324 175.920 174.600 -0.006 0.000 1.267 25 S CA 0.854 59.054 58.200 -0.001 0.000 1.074 25 S CB -0.293 62.908 63.200 0.002 0.000 0.829 25 S HN 1.799 nan 8.310 nan 0.000 0.497 26 G N 2.767 111.562 108.800 -0.009 0.000 2.213 26 G HA2 -0.098 3.967 3.960 0.176 0.000 0.236 26 G HA3 -0.098 3.967 3.960 0.176 0.000 0.236 26 G C 0.229 175.118 174.900 -0.019 0.000 0.991 26 G CA 0.080 45.172 45.100 -0.013 0.000 0.629 26 G HN 1.388 nan 8.290 nan 0.000 0.517 27 A N -0.004 122.804 122.820 -0.020 0.000 2.256 27 A HA 0.721 5.147 4.320 0.176 0.000 0.318 27 A C 0.543 178.106 177.584 -0.035 0.000 1.103 27 A CA 0.244 52.267 52.037 -0.025 0.000 0.860 27 A CB 0.749 19.738 19.000 -0.020 0.000 1.182 27 A HN 0.469 nan 8.150 nan 0.000 0.501 28 E N 0.002 120.177 120.200 -0.041 0.000 2.383 28 E HA 0.445 4.901 4.350 0.176 0.000 0.264 28 E C -0.569 175.993 176.600 -0.062 0.000 1.050 28 E CA 0.237 56.603 56.400 -0.056 0.000 0.896 28 E CB 0.988 30.654 29.700 -0.056 0.000 0.982 28 E HN 0.764 nan 8.360 nan 0.000 0.424 29 A N 4.211 126.978 122.820 -0.088 0.000 2.455 29 A HA 0.468 4.894 4.320 0.176 0.000 0.300 29 A C -0.964 176.530 177.584 -0.151 0.000 1.040 29 A CA -0.634 51.341 52.037 -0.104 0.000 0.697 29 A CB 1.564 20.502 19.000 -0.104 0.000 1.265 29 A HN 0.680 nan 8.150 nan 0.000 0.407 30 E N 1.805 121.921 120.200 -0.140 0.000 2.314 30 E HA 0.640 5.096 4.350 0.176 0.000 0.272 30 E C -1.641 174.863 176.600 -0.161 0.000 0.884 30 E CA -0.555 55.742 56.400 -0.172 0.000 0.753 30 E CB 1.655 31.284 29.700 -0.118 0.000 1.213 30 E HN 0.665 nan 8.360 nan 0.000 0.432 31 L N 3.151 124.236 121.223 -0.231 0.000 2.325 31 L HA 0.566 5.011 4.340 0.176 0.000 0.278 31 L C -0.259 176.599 176.870 -0.020 0.000 1.023 31 L CA -0.710 54.056 54.840 -0.124 0.000 0.811 31 L CB 1.466 43.423 42.059 -0.169 0.000 1.249 31 L HN 0.324 nan 8.230 nan 0.000 0.431 32 K N 2.340 122.794 120.400 0.090 0.000 2.378 32 K HA 0.680 5.106 4.320 0.176 0.000 0.252 32 K C -1.184 175.532 176.600 0.193 0.000 0.931 32 K CA -0.622 55.753 56.287 0.145 0.000 0.794 32 K CB 2.347 34.899 32.500 0.085 0.000 1.181 32 K HN 0.796 nan 8.250 nan 0.000 0.425 33 C N -1.085 118.371 119.300 0.260 0.000 3.171 33 C HA 0.809 5.375 4.460 0.176 0.000 0.308 33 C C -0.763 174.382 174.990 0.258 0.000 1.334 33 C CA -0.859 58.296 59.018 0.228 0.000 1.473 33 C CB 0.878 28.737 27.740 0.199 0.000 1.866 33 C HN 0.491 nan 8.230 nan 0.000 0.465 34 V N 1.634 121.701 119.914 0.256 0.000 2.531 34 V HA 0.707 4.933 4.120 0.176 0.000 0.301 34 V C -0.485 175.721 176.094 0.187 0.000 1.034 34 V CA -0.272 62.151 62.300 0.205 0.000 0.865 34 V CB 1.422 33.330 31.823 0.142 0.000 0.995 34 V HN 0.876 nan 8.190 nan 0.000 0.424 35 V N 6.326 126.312 119.914 0.120 0.000 2.588 35 V HA 0.587 4.812 4.120 0.176 0.000 0.304 35 V C -0.310 175.753 176.094 -0.052 0.000 1.042 35 V CA -0.408 61.848 62.300 -0.074 0.000 0.877 35 V CB 1.926 33.642 31.823 -0.179 0.000 0.996 35 V HN 0.670 nan 8.190 nan 0.000 0.425 36 L N 3.146 124.301 121.223 -0.113 0.000 2.286 36 L HA 1.073 5.519 4.340 0.176 0.000 0.265 36 L C 0.392 177.197 176.870 -0.108 0.000 1.012 36 L CA -0.550 54.248 54.840 -0.071 0.000 0.818 36 L CB 2.313 44.349 42.059 -0.038 0.000 1.337 36 L HN 0.874 nan 8.230 nan 0.000 0.438 37 G N 0.441 109.198 108.800 -0.071 0.000 2.321 37 G HA2 0.203 4.268 3.960 0.176 0.000 0.339 37 G HA3 0.203 4.268 3.960 0.176 0.000 0.339 37 G C -1.981 172.890 174.900 -0.049 0.000 1.518 37 G CA -0.804 44.252 45.100 -0.073 0.000 0.994 37 G HN 0.329 nan 8.290 nan 0.000 0.668 38 E N 0.955 121.130 120.200 -0.042 0.000 2.224 38 E HA 0.480 4.935 4.350 0.176 0.000 0.265 38 E C -2.512 174.069 176.600 -0.031 0.000 0.878 38 E CA -1.478 54.904 56.400 -0.030 0.000 0.759 38 E CB 2.716 32.403 29.700 -0.022 0.000 1.164 38 E HN 0.265 nan 8.360 nan 0.000 0.414 39 P HA 0.166 nan 4.420 nan 0.000 0.272 39 P C -2.536 174.745 177.300 -0.030 0.000 1.240 39 P CA -1.368 61.718 63.100 -0.024 0.000 0.791 39 P CB -0.354 31.334 31.700 -0.021 0.000 0.978 40 P HA 0.027 nan 4.420 nan 0.000 0.260 40 P C -2.279 175.002 177.300 -0.032 0.000 1.172 40 P CA -0.140 62.952 63.100 -0.012 0.000 0.760 40 P CB -1.074 30.634 31.700 0.013 0.000 0.773 41 P HA 0.048 nan 4.420 nan 0.000 0.275 41 P C -0.438 176.783 177.300 -0.132 0.000 1.228 41 P CA -0.209 62.815 63.100 -0.127 0.000 0.786 41 P CB 0.506 32.079 31.700 -0.211 0.000 0.927 42 V N 4.396 124.227 119.914 -0.138 0.000 2.583 42 V HA 0.283 4.508 4.120 0.176 0.000 0.287 42 V C -0.594 175.349 176.094 -0.252 0.000 1.051 42 V CA -0.127 62.092 62.300 -0.136 0.000 1.010 42 V CB 0.806 32.573 31.823 -0.093 0.000 0.988 42 V HN 0.182 nan 8.190 nan 0.000 0.478 43 V N 7.019 126.753 119.914 -0.300 0.000 2.540 43 V HA 0.680 4.905 4.120 0.176 0.000 0.302 43 V C -0.142 175.784 176.094 -0.280 0.000 1.035 43 V CA -0.051 61.994 62.300 -0.424 0.000 0.873 43 V CB 1.773 33.146 31.823 -0.750 0.000 0.992 43 V HN 1.053 nan 8.190 nan 0.000 0.428 44 V N 0.904 120.611 119.914 -0.344 0.000 3.040 44 V HA 0.804 5.029 4.120 0.176 0.000 0.312 44 V C -1.679 174.206 176.094 -0.347 0.000 1.115 44 V CA -0.951 61.191 62.300 -0.263 0.000 0.998 44 V CB 2.266 33.973 31.823 -0.193 0.000 1.042 44 V HN 0.794 nan 8.190 nan 0.000 0.433 45 W N 0.043 121.166 121.300 -0.295 0.000 2.761 45 W HA 0.804 5.594 4.660 0.216 0.000 0.340 45 W C -0.168 176.322 176.519 -0.048 0.000 1.072 45 W CA -0.163 57.109 57.345 -0.121 0.000 1.215 45 W CB 1.817 31.255 29.460 -0.038 0.000 1.420 45 W HN 0.679 nan 8.180 nan 0.000 0.519 46 E N 1.712 122.070 120.200 0.263 0.000 2.317 46 E HA 0.413 4.869 4.350 0.176 0.000 0.270 46 E C -0.201 176.488 176.600 0.148 0.000 0.885 46 E CA -0.954 55.541 56.400 0.159 0.000 0.760 46 E CB 3.472 33.230 29.700 0.097 0.000 1.227 46 E HN 0.351 nan 8.360 nan 0.000 0.434 47 K N 0.853 121.281 120.400 0.048 0.000 4.643 47 K HA 0.293 4.718 4.320 0.176 0.000 0.226 47 K C 0.721 177.287 176.600 -0.057 0.000 1.147 47 K CA 0.083 56.312 56.287 -0.097 0.000 1.941 47 K CB 0.072 32.425 32.500 -0.244 0.000 2.803 47 K HN 0.490 nan 8.250 nan 0.000 0.590 48 G N 0.183 108.948 108.800 -0.060 0.000 3.084 48 G HA2 0.298 4.364 3.960 0.176 0.000 0.254 48 G HA3 0.298 4.364 3.960 0.176 0.000 0.254 48 G C 0.663 175.557 174.900 -0.009 0.000 0.834 48 G CA 0.417 45.496 45.100 -0.035 0.000 1.999 48 G HN 0.832 nan 8.290 nan 0.000 0.611 49 G N -0.495 108.306 108.800 0.001 0.000 2.189 49 G HA2 -0.264 3.801 3.960 0.176 0.000 0.267 49 G HA3 -0.264 3.801 3.960 0.176 0.000 0.267 49 G C 0.352 175.266 174.900 0.022 0.000 0.975 49 G CA 0.411 45.518 45.100 0.012 0.000 0.644 49 G HN 0.634 nan 8.290 nan 0.000 0.537 50 Q N -0.228 119.587 119.800 0.025 0.000 2.353 50 Q HA 0.426 4.871 4.340 0.176 0.000 0.268 50 Q C -0.014 176.015 176.000 0.049 0.000 1.045 50 Q CA -0.645 55.178 55.803 0.033 0.000 0.811 50 Q CB 1.727 30.483 28.738 0.029 0.000 1.305 50 Q HN 0.547 nan 8.270 nan 0.000 0.447 51 Q N 2.244 122.071 119.800 0.044 0.000 2.311 51 Q HA 0.189 4.634 4.340 0.176 0.000 0.272 51 Q C -0.784 175.262 176.000 0.076 0.000 1.012 51 Q CA 0.019 55.849 55.803 0.044 0.000 0.891 51 Q CB 0.490 29.235 28.738 0.012 0.000 1.201 51 Q HN 0.502 nan 8.270 nan 0.000 0.391 52 L N 2.985 124.279 121.223 0.119 0.000 2.371 52 L HA 0.490 4.936 4.340 0.176 0.000 0.272 52 L C -0.020 177.009 176.870 0.265 0.000 1.124 52 L CA -0.512 54.467 54.840 0.232 0.000 0.816 52 L CB 1.148 43.455 42.059 0.413 0.000 1.129 52 L HN 0.704 nan 8.230 nan 0.000 0.448 53 A N 2.300 125.295 122.820 0.292 0.000 2.320 53 A HA 0.818 5.243 4.320 0.176 0.000 0.334 53 A C -0.086 177.706 177.584 0.347 0.000 1.147 53 A CA -0.530 51.690 52.037 0.305 0.000 0.820 53 A CB 1.264 20.360 19.000 0.160 0.000 1.218 53 A HN 0.772 nan 8.150 nan 0.000 0.482 54 A N 0.891 123.915 122.820 0.341 0.000 2.466 54 A HA 0.579 5.004 4.320 0.176 0.000 0.238 54 A C 0.793 178.377 177.584 0.000 0.000 1.074 54 A CA 0.643 52.710 52.037 0.050 0.000 0.774 54 A CB -0.219 18.814 19.000 0.054 0.000 1.015 54 A HN 2.329 nan 8.150 nan 0.000 0.498 55 S N -0.027 115.623 115.700 -0.083 0.000 2.880 55 S HA 0.441 5.017 4.470 0.176 0.000 0.308 55 S C 0.625 175.182 174.600 -0.072 0.000 1.195 55 S CA 0.219 58.389 58.200 -0.050 0.000 0.866 55 S CB 0.625 63.805 63.200 -0.032 0.000 1.254 55 S HN 0.590 nan 8.310 nan 0.000 0.571 56 E N 0.736 120.906 120.200 -0.050 0.000 2.160 56 E HA -0.096 4.359 4.350 0.176 0.000 0.195 56 E C 1.835 178.394 176.600 -0.068 0.000 0.991 56 E CA 1.975 58.345 56.400 -0.049 0.000 0.810 56 E CB -0.018 29.662 29.700 -0.033 0.000 0.742 56 E HN 0.606 nan 8.360 nan 0.000 0.466 57 R N -1.288 119.162 120.500 -0.082 0.000 2.531 57 R HA 0.238 4.683 4.340 0.176 0.000 0.316 57 R C -0.352 175.857 176.300 -0.151 0.000 0.955 57 R CA -0.354 55.686 56.100 -0.099 0.000 1.120 57 R CB 0.076 30.333 30.300 -0.071 0.000 1.361 57 R HN 0.007 nan 8.270 nan 0.000 0.534 58 L N 2.048 123.156 121.223 -0.192 0.000 2.313 58 L HA 0.548 4.993 4.340 0.176 0.000 0.283 58 L C -0.719 175.845 176.870 -0.510 0.000 1.013 58 L CA -0.193 54.447 54.840 -0.333 0.000 0.816 58 L CB 1.970 43.868 42.059 -0.267 0.000 1.236 58 L HN 0.346 nan 8.230 nan 0.000 0.419 59 S N 2.673 117.969 115.700 -0.674 0.000 2.685 59 S HA 0.720 5.296 4.470 0.176 0.000 0.282 59 S C -0.949 173.125 174.600 -0.876 0.000 1.159 59 S CA -0.598 57.173 58.200 -0.715 0.000 0.833 59 S CB 1.317 64.329 63.200 -0.312 0.000 1.151 59 S HN 0.299 nan 8.310 nan 0.000 0.485 60 F N 1.453 121.364 119.950 -0.065 0.000 2.584 60 F HA 0.424 5.058 4.527 0.178 0.000 0.328 60 F C -2.431 173.378 175.800 0.016 0.000 1.407 60 F CA -1.817 56.152 58.000 -0.052 0.000 1.145 60 F CB 0.743 39.770 39.000 0.044 0.000 1.440 60 F HN 0.322 nan 8.300 nan 0.000 0.580 61 P HA 0.392 nan 4.420 nan 0.000 0.271 61 P C -0.695 176.656 177.300 0.084 0.000 1.216 61 P CA 0.127 63.260 63.100 0.056 0.000 0.771 61 P CB 1.784 33.480 31.700 -0.006 0.000 0.864 62 A N 2.200 125.045 122.820 0.042 0.000 2.422 62 A HA 0.505 4.930 4.320 0.176 0.000 0.302 62 A C -1.092 176.428 177.584 -0.107 0.000 1.041 62 A CA -0.449 51.545 52.037 -0.072 0.000 0.708 62 A CB 1.385 20.347 19.000 -0.063 0.000 1.257 62 A HN 0.505 nan 8.150 nan 0.000 0.414 63 D N 1.806 122.111 120.400 -0.159 0.000 2.375 63 D HA 0.485 5.231 4.640 0.176 0.000 0.259 63 D C 0.959 177.181 176.300 -0.129 0.000 1.235 63 D CA 1.110 55.048 54.000 -0.104 0.000 0.924 63 D CB 0.711 41.476 40.800 -0.057 0.000 1.143 63 D HN 1.452 nan 8.370 nan 0.000 0.529 64 G N 3.203 111.928 108.800 -0.125 0.000 2.565 64 G HA2 -0.362 3.704 3.960 0.176 0.000 0.295 64 G HA3 -0.362 3.704 3.960 0.176 0.000 0.295 64 G C 1.176 175.992 174.900 -0.140 0.000 1.165 64 G CA 0.845 45.889 45.100 -0.093 0.000 0.977 64 G HN 0.965 nan 8.290 nan 0.000 0.546 65 A N 0.444 123.230 122.820 -0.056 0.000 2.119 65 A HA 0.390 4.815 4.320 0.176 0.000 0.217 65 A C 1.253 178.844 177.584 0.012 0.000 1.153 65 A CA 1.970 54.022 52.037 0.024 0.000 0.692 65 A CB -0.171 18.855 19.000 0.042 0.000 0.799 65 A HN 0.727 nan 8.150 nan 0.000 0.458 66 E N 0.442 120.579 120.200 -0.105 0.000 2.105 66 E HA 0.335 4.790 4.350 0.176 0.000 0.285 66 E C -1.195 175.299 176.600 -0.177 0.000 1.055 66 E CA -0.246 56.129 56.400 -0.042 0.000 0.843 66 E CB 0.142 29.831 29.700 -0.018 0.000 1.067 66 E HN 0.622 nan 8.360 nan 0.000 0.398 67 H N 1.661 120.818 119.070 0.145 0.000 2.495 67 H HA 0.626 5.291 4.556 0.182 0.000 0.348 67 H C 0.013 175.532 175.328 0.319 0.000 1.113 67 H CA -0.585 55.598 56.048 0.225 0.000 1.195 67 H CB 2.176 32.083 29.762 0.241 0.000 1.521 67 H HN 0.565 nan 8.280 nan 0.000 0.509 68 G N 1.548 110.566 108.800 0.363 0.000 2.619 68 G HA2 0.507 4.572 3.960 0.176 0.000 0.296 68 G HA3 0.507 4.572 3.960 0.176 0.000 0.296 68 G C -1.669 173.165 174.900 -0.110 0.000 1.334 68 G CA -0.827 44.363 45.100 0.149 0.000 0.934 68 G HN 0.608 nan 8.290 nan 0.000 0.476 69 L N 1.363 122.280 121.223 -0.509 0.000 2.325 69 L HA 0.790 5.236 4.340 0.176 0.000 0.281 69 L C -1.424 175.156 176.870 -0.483 0.000 1.004 69 L CA -1.027 53.382 54.840 -0.718 0.000 0.823 69 L CB 1.604 42.820 42.059 -1.404 0.000 1.236 69 L HN 0.445 nan 8.230 nan 0.000 0.415 70 L N 6.112 127.094 121.223 -0.403 0.000 2.349 70 L HA 0.554 4.999 4.340 0.176 0.000 0.278 70 L C -1.495 175.197 176.870 -0.296 0.000 0.996 70 L CA -0.168 54.493 54.840 -0.298 0.000 0.825 70 L CB 1.650 43.578 42.059 -0.218 0.000 1.243 70 L HN 0.565 nan 8.230 nan 0.000 0.412 71 L N 5.245 126.324 121.223 -0.241 0.000 2.277 71 L HA 0.348 4.793 4.340 0.176 0.000 0.284 71 L C 1.366 178.157 176.870 -0.132 0.000 1.028 71 L CA -0.216 54.515 54.840 -0.182 0.000 0.835 71 L CB 1.556 43.520 42.059 -0.158 0.000 1.215 71 L HN 0.851 nan 8.230 nan 0.000 0.425 72 T N -0.286 114.198 114.554 -0.117 0.000 2.833 72 T HA -0.007 4.449 4.350 0.176 0.000 0.269 72 T C 0.720 175.380 174.700 -0.067 0.000 1.054 72 T CA 0.813 62.860 62.100 -0.088 0.000 1.135 72 T CB 0.083 68.904 68.868 -0.078 0.000 0.869 72 T HN 0.536 nan 8.240 nan 0.000 0.466 73 A N 0.523 123.305 122.820 -0.062 0.000 2.414 73 A HA 0.795 5.221 4.320 0.176 0.000 0.286 73 A C -0.339 177.221 177.584 -0.041 0.000 1.073 73 A CA -0.602 51.408 52.037 -0.045 0.000 0.727 73 A CB 1.200 20.180 19.000 -0.034 0.000 1.215 73 A HN 0.671 nan 8.150 nan 0.000 0.430 74 A N 3.256 126.054 122.820 -0.036 0.000 2.276 74 A HA 0.701 5.126 4.320 0.176 0.000 0.300 74 A C -0.210 177.371 177.584 -0.005 0.000 1.235 74 A CA -0.169 51.855 52.037 -0.023 0.000 0.867 74 A CB -0.041 18.942 19.000 -0.028 0.000 1.137 74 A HN 0.836 nan 8.150 nan 0.000 0.527 75 L N 3.076 124.302 121.223 0.006 0.000 2.331 75 L HA 0.419 4.864 4.340 0.176 0.000 0.268 75 L C -1.591 175.292 176.870 0.022 0.000 1.015 75 L CA -2.233 52.613 54.840 0.010 0.000 0.807 75 L CB 1.655 43.718 42.059 0.007 0.000 1.293 75 L HN 0.383 nan 8.230 nan 0.000 0.451 76 P HA -0.118 nan 4.420 nan 0.000 0.222 76 P C 1.188 178.505 177.300 0.027 0.000 1.147 76 P CA 1.079 64.193 63.100 0.023 0.000 0.790 76 P CB -0.007 31.703 31.700 0.016 0.000 0.780 77 T N -4.897 109.672 114.554 0.025 0.000 3.118 77 T HA -0.022 4.433 4.350 0.176 0.000 0.260 77 T C 1.060 175.784 174.700 0.041 0.000 1.139 77 T CA 0.733 62.848 62.100 0.025 0.000 1.085 77 T CB -0.522 68.358 68.868 0.019 0.000 0.934 77 T HN 0.055 nan 8.240 nan 0.000 0.518 78 D N 1.466 121.906 120.400 0.066 0.000 2.367 78 D HA 0.332 5.077 4.640 0.176 0.000 0.207 78 D C 1.083 177.491 176.300 0.179 0.000 1.034 78 D CA 0.069 54.148 54.000 0.133 0.000 0.861 78 D CB 0.075 40.950 40.800 0.124 0.000 0.943 78 D HN 0.580 nan 8.370 nan 0.000 0.515 79 A N 0.472 123.356 122.820 0.107 0.000 2.425 79 A HA 0.536 4.961 4.320 0.176 0.000 0.242 79 A C 1.041 178.670 177.584 0.074 0.000 1.077 79 A CA 0.826 52.930 52.037 0.112 0.000 0.781 79 A CB 0.311 19.350 19.000 0.064 0.000 1.020 79 A HN 0.301 nan 8.150 nan 0.000 0.494 80 G N -1.292 107.564 108.800 0.093 0.000 2.302 80 G HA2 0.343 4.409 3.960 0.176 0.000 0.276 80 G HA3 0.343 4.409 3.960 0.176 0.000 0.276 80 G C -1.122 173.809 174.900 0.052 0.000 1.316 80 G CA -0.279 44.830 45.100 0.015 0.000 0.988 80 G HN 1.440 nan 8.290 nan 0.000 0.479 81 V N 1.095 120.992 119.914 -0.028 0.000 2.350 81 V HA 0.560 4.786 4.120 0.176 0.000 0.276 81 V C -0.705 175.375 176.094 -0.023 0.000 1.028 81 V CA -0.449 61.882 62.300 0.052 0.000 0.860 81 V CB 0.615 32.464 31.823 0.042 0.000 0.990 81 V HN 0.547 nan 8.190 nan 0.000 0.453 82 Y N 3.206 123.586 120.300 0.133 0.000 2.342 82 Y HA 0.587 5.233 4.550 0.161 0.000 0.334 82 Y C 0.215 176.240 175.900 0.209 0.000 1.067 82 Y CA -0.660 57.568 58.100 0.213 0.000 1.128 82 Y CB 1.855 40.483 38.460 0.280 0.000 1.200 82 Y HN 0.367 nan 8.280 nan 0.000 0.464 83 V N 2.981 123.080 119.914 0.307 0.000 2.417 83 V HA 0.248 4.473 4.120 0.176 0.000 0.291 83 V C -0.457 175.591 176.094 -0.077 0.000 1.024 83 V CA -1.083 61.290 62.300 0.122 0.000 0.861 83 V CB 1.522 33.422 31.823 0.127 0.000 0.985 83 V HN 0.938 nan 8.190 nan 0.000 0.436 84 C N 7.047 126.092 119.300 -0.424 0.000 2.285 84 C HA 0.644 5.209 4.460 0.176 0.000 0.335 84 C C 0.302 174.978 174.990 -0.524 0.000 1.267 84 C CA -0.556 57.911 59.018 -0.919 0.000 1.762 84 C CB -0.320 26.730 27.740 -1.151 0.000 2.365 84 C HN 1.009 nan 8.230 nan 0.000 0.527 85 R N 4.987 125.125 120.500 -0.605 0.000 2.360 85 R HA 0.666 5.111 4.340 0.176 0.000 0.318 85 R C -0.679 175.278 176.300 -0.571 0.000 0.950 85 R CA -0.146 55.546 56.100 -0.680 0.000 0.837 85 R CB 1.054 30.962 30.300 -0.653 0.000 1.165 85 R HN 0.869 nan 8.270 nan 0.000 0.458 86 A N 4.608 127.105 122.820 -0.538 0.000 2.324 86 A HA 0.628 5.053 4.320 0.176 0.000 0.330 86 A C -0.851 176.508 177.584 -0.375 0.000 1.165 86 A CA -0.784 50.974 52.037 -0.465 0.000 0.813 86 A CB 1.088 19.767 19.000 -0.535 0.000 1.197 86 A HN 0.839 nan 8.150 nan 0.000 0.484 87 R N 1.791 122.121 120.500 -0.285 0.000 2.584 87 R HA 0.485 4.931 4.340 0.176 0.000 0.276 87 R C -1.494 174.719 176.300 -0.145 0.000 1.046 87 R CA -0.411 55.571 56.100 -0.197 0.000 0.906 87 R CB 1.345 31.541 30.300 -0.173 0.000 1.215 87 R HN 1.020 nan 8.270 nan 0.000 0.449 88 N N 2.312 120.946 118.700 -0.110 0.000 3.204 88 N HA 0.273 5.118 4.740 0.176 0.000 0.285 88 N C 0.047 175.524 175.510 -0.056 0.000 1.536 88 N CA -0.217 52.786 53.050 -0.078 0.000 0.832 88 N CB 0.715 39.156 38.487 -0.076 0.000 1.645 88 N HN 0.420 nan 8.380 nan 0.000 0.586 89 A N -0.467 122.327 122.820 -0.042 0.000 2.024 89 A HA 0.093 4.518 4.320 0.176 0.000 0.220 89 A C 1.890 179.458 177.584 -0.028 0.000 1.164 89 A CA 2.406 54.425 52.037 -0.031 0.000 0.643 89 A CB -1.299 17.686 19.000 -0.024 0.000 0.806 89 A HN 0.916 nan 8.150 nan 0.000 0.451 90 A N -1.948 120.853 122.820 -0.033 0.000 2.030 90 A HA 0.506 4.931 4.320 0.176 0.000 0.215 90 A C 1.283 178.851 177.584 -0.026 0.000 1.164 90 A CA 1.502 53.522 52.037 -0.027 0.000 0.697 90 A CB -0.283 18.700 19.000 -0.029 0.000 0.827 90 A HN 1.473 nan 8.150 nan 0.000 0.457 91 G N -1.543 107.235 108.800 -0.038 0.000 2.348 91 G HA2 0.490 4.556 3.960 0.176 0.000 0.296 91 G HA3 0.490 4.556 3.960 0.176 0.000 0.296 91 G C -1.781 173.087 174.900 -0.053 0.000 1.258 91 G CA -0.551 44.531 45.100 -0.030 0.000 0.868 91 G HN 0.122 nan 8.290 nan 0.000 0.488 92 E N -1.022 119.160 120.200 -0.030 0.000 2.314 92 E HA 0.636 5.091 4.350 0.176 0.000 0.272 92 E C -0.715 175.865 176.600 -0.033 0.000 0.884 92 E CA -0.800 55.558 56.400 -0.070 0.000 0.753 92 E CB 2.507 32.215 29.700 0.013 0.000 1.213 92 E HN 0.859 nan 8.360 nan 0.000 0.432 93 A N 2.523 125.244 122.820 -0.166 0.000 2.386 93 A HA 0.729 5.155 4.320 0.176 0.000 0.311 93 A C -1.816 175.762 177.584 -0.010 0.000 1.068 93 A CA -0.427 51.592 52.037 -0.030 0.000 0.743 93 A CB 0.709 19.566 19.000 -0.239 0.000 1.258 93 A HN 0.577 nan 8.150 nan 0.000 0.429 94 Y N 0.217 120.652 120.300 0.225 0.000 2.462 94 Y HA 0.687 5.274 4.550 0.061 0.000 0.346 94 Y C 0.349 176.322 175.900 0.121 0.000 0.976 94 Y CA -0.249 57.941 58.100 0.151 0.000 1.044 94 Y CB 2.657 41.146 38.460 0.048 0.000 1.230 94 Y HN 1.019 nan 8.280 nan 0.000 0.455 95 A N 1.496 124.296 122.820 -0.033 0.000 2.574 95 A HA 0.922 5.347 4.320 0.176 0.000 0.297 95 A C -1.661 175.725 177.584 -0.330 0.000 1.062 95 A CA -0.441 51.364 52.037 -0.386 0.000 0.686 95 A CB 1.132 19.245 19.000 -1.479 0.000 1.285 95 A HN 0.891 nan 8.150 nan 0.000 0.403 96 A N 0.268 122.997 122.820 -0.151 0.000 2.384 96 A HA 1.028 5.453 4.320 0.176 0.000 0.312 96 A C -0.171 177.430 177.584 0.028 0.000 1.113 96 A CA -0.115 51.918 52.037 -0.008 0.000 0.779 96 A CB 1.538 20.596 19.000 0.097 0.000 1.307 96 A HN 2.620 nan 8.150 nan 0.000 0.436 97 A N -0.024 122.871 122.820 0.125 0.000 2.520 97 A HA 0.778 5.203 4.320 0.176 0.000 0.298 97 A C -0.270 177.438 177.584 0.205 0.000 1.051 97 A CA 0.068 52.201 52.037 0.160 0.000 0.690 97 A CB 1.073 20.146 19.000 0.123 0.000 1.281 97 A HN 2.361 nan 8.150 nan 0.000 0.402 98 A N 1.152 124.070 122.820 0.164 0.000 2.362 98 A HA 0.579 5.005 4.320 0.176 0.000 0.276 98 A C -0.231 177.444 177.584 0.153 0.000 1.153 98 A CA -0.237 51.895 52.037 0.159 0.000 0.813 98 A CB 0.083 19.148 19.000 0.108 0.000 1.081 98 A HN 1.286 nan 8.150 nan 0.000 0.507 99 V N 3.643 123.681 119.914 0.207 0.000 2.364 99 V HA 0.339 4.564 4.120 0.176 0.000 0.272 99 V C 0.359 176.522 176.094 0.116 0.000 1.036 99 V CA -0.125 62.260 62.300 0.142 0.000 0.880 99 V CB 1.130 33.052 31.823 0.165 0.000 0.991 99 V HN 0.926 nan 8.190 nan 0.000 0.460 100 T N 4.902 119.498 114.554 0.070 0.000 2.794 100 T HA 0.585 5.040 4.350 0.176 0.000 0.280 100 T C -0.316 174.407 174.700 0.039 0.000 0.987 100 T CA -0.368 61.764 62.100 0.053 0.000 0.993 100 T CB 1.621 70.514 68.868 0.042 0.000 0.939 100 T HN 0.336 nan 8.240 nan 0.000 0.449 101 V N 4.913 124.849 119.914 0.036 0.000 2.444 101 V HA 0.425 4.651 4.120 0.176 0.000 0.294 101 V C -0.404 175.701 176.094 0.019 0.000 1.022 101 V CA -0.824 61.491 62.300 0.025 0.000 0.850 101 V CB 1.375 33.215 31.823 0.029 0.000 0.992 101 V HN 0.733 nan 8.190 nan 0.000 0.426 102 L N 4.829 126.060 121.223 0.013 0.000 2.272 102 L HA 0.514 4.960 4.340 0.176 0.000 0.289 102 L C 0.292 177.166 176.870 0.007 0.000 1.032 102 L CA -0.324 54.523 54.840 0.011 0.000 0.810 102 L CB 1.232 43.297 42.059 0.009 0.000 1.205 102 L HN 0.621 nan 8.230 nan 0.000 0.422 103 E N 4.410 124.615 120.200 0.007 0.000 2.229 103 E HA 0.291 4.747 4.350 0.176 0.000 0.283 103 E C -2.141 174.461 176.600 0.004 0.000 1.030 103 E CA -1.879 54.524 56.400 0.005 0.000 0.836 103 E CB 0.493 30.197 29.700 0.006 0.000 1.068 103 E HN 0.344 nan 8.360 nan 0.000 0.401 104 P HA 0.042 nan 4.420 nan 0.000 0.267 104 P C -2.064 175.238 177.300 0.002 0.000 1.200 104 P CA -0.775 62.326 63.100 0.002 0.000 0.772 104 P CB -0.279 31.422 31.700 0.001 0.000 0.855 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.101 63.100 0.002 0.000 0.800 105 P CB 0.000 31.701 31.700 0.002 0.000 0.726