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 1d9k_1_E DATA FIRST_RESID 2 DATA SEQUENCE QVRQSPQSLT VWEGETTILN cSYEDSTFDY FPWYRQFPGK SPALLIAISL DATA SEQUENCE VSNKKEDGXR FTIFFNKREK KLSLHITDSQ PGDSATYFcA ATXXXXXGSF DATA SEQUENCE NKLTFGAGTR LAVSPY 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.024 176.000 0.039 0.000 1.003 2 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 2 Q CB 0.000 28.774 28.738 0.061 0.000 1.108 3 V N 1.932 121.880 119.914 0.056 0.000 2.769 3 V HA 0.739 4.859 4.120 0.000 0.000 0.312 3 V C -0.636 175.493 176.094 0.058 0.000 1.061 3 V CA -0.694 61.637 62.300 0.052 0.000 0.931 3 V CB 2.017 33.867 31.823 0.044 0.000 1.010 3 V HN 0.746 nan 8.190 nan 0.000 0.433 4 R N 2.038 122.573 120.500 0.058 0.000 2.628 4 R HA 0.586 4.926 4.340 0.000 0.000 0.288 4 R C -1.259 175.078 176.300 0.062 0.000 0.980 4 R CA -0.584 55.548 56.100 0.055 0.000 0.891 4 R CB 2.140 32.466 30.300 0.042 0.000 1.188 4 R HN 0.739 nan 8.270 nan 0.000 0.450 5 Q N 1.255 121.092 119.800 0.061 0.000 2.327 5 Q HA 0.221 4.561 4.340 0.000 0.000 0.270 5 Q C 0.224 176.266 176.000 0.071 0.000 1.022 5 Q CA -0.455 55.394 55.803 0.078 0.000 0.773 5 Q CB 2.326 31.104 28.738 0.068 0.000 1.251 5 Q HN 0.805 nan 8.270 nan 0.000 0.457 6 S N 2.717 118.464 115.700 0.078 0.000 2.335 6 S HA -0.043 4.427 4.470 0.000 0.000 0.217 6 S C -0.707 173.928 174.600 0.058 0.000 1.032 6 S CA 0.678 58.914 58.200 0.061 0.000 0.985 6 S CB -1.377 61.857 63.200 0.057 0.000 0.896 6 S HN 0.484 nan 8.310 nan 0.000 0.445 7 P HA -0.188 nan 4.420 nan 0.000 0.206 7 P C 0.130 177.459 177.300 0.047 0.000 1.142 7 P CA 1.898 65.033 63.100 0.060 0.000 0.946 7 P CB -0.689 31.057 31.700 0.076 0.000 0.777 8 Q N -0.245 119.584 119.800 0.048 0.000 2.630 8 Q HA -0.146 4.194 4.340 0.000 0.000 0.210 8 Q C -0.722 175.293 176.000 0.025 0.000 1.400 8 Q CA 0.835 56.655 55.803 0.029 0.000 0.668 8 Q CB -2.209 26.545 28.738 0.026 0.000 0.781 8 Q HN 0.280 nan 8.270 nan 0.000 0.311 9 S N 1.275 116.989 115.700 0.022 0.000 2.994 9 S HA 0.112 4.582 4.470 0.000 0.000 0.848 9 S C -0.899 173.712 174.600 0.019 0.000 0.929 9 S CA 0.402 58.613 58.200 0.019 0.000 1.388 9 S CB -0.751 62.456 63.200 0.013 0.000 1.001 9 S HN 1.971 nan 8.310 nan 0.000 0.347 10 L N 4.337 125.570 121.223 0.016 0.000 2.643 10 L HA 0.790 5.130 4.340 0.000 0.000 0.256 10 L C -0.705 176.158 176.870 -0.013 0.000 0.931 10 L CA -0.006 54.838 54.840 0.006 0.000 0.895 10 L CB 2.043 44.113 42.059 0.018 0.000 1.430 10 L HN 0.517 nan 8.230 nan 0.000 0.419 11 T N 3.158 117.688 114.554 -0.041 0.000 2.863 11 T HA 0.903 5.253 4.350 0.000 0.000 0.285 11 T C -0.827 173.808 174.700 -0.108 0.000 1.009 11 T CA -0.549 61.494 62.100 -0.095 0.000 0.989 11 T CB 1.822 70.601 68.868 -0.149 0.000 1.004 11 T HN 0.573 nan 8.240 nan 0.000 0.455 12 V N 0.616 120.446 119.914 -0.140 0.000 3.181 12 V HA 0.566 4.686 4.120 0.000 0.000 0.308 12 V C -1.119 174.888 176.094 -0.144 0.000 1.214 12 V CA -1.301 60.952 62.300 -0.079 0.000 1.053 12 V CB 2.433 34.255 31.823 -0.002 0.000 1.069 12 V HN 0.792 nan 8.190 nan 0.000 0.441 13 W N 0.790 122.097 121.300 0.011 0.000 2.449 13 W HA 0.479 5.139 4.660 0.000 0.000 0.331 13 W C 0.461 176.984 176.519 0.006 0.000 1.119 13 W CA -0.437 56.919 57.345 0.017 0.000 1.240 13 W CB 1.226 30.698 29.460 0.020 0.000 1.251 13 W HN 0.725 nan 8.180 nan 0.000 0.576 14 E N 0.511 120.878 120.200 0.278 0.000 2.765 14 E HA 0.058 4.408 4.350 0.000 0.000 0.256 14 E C 1.068 177.732 176.600 0.107 0.000 0.935 14 E CA 1.906 58.397 56.400 0.152 0.000 0.954 14 E CB 0.152 29.941 29.700 0.148 0.000 0.908 14 E HN 0.751 nan 8.360 nan 0.000 0.500 15 G N 3.593 112.421 108.800 0.047 0.000 2.347 15 G HA2 -0.432 3.528 3.960 0.000 0.000 0.247 15 G HA3 -0.432 3.528 3.960 0.000 0.000 0.247 15 G C 0.788 175.687 174.900 -0.002 0.000 1.037 15 G CA 0.412 45.519 45.100 0.011 0.000 0.622 15 G HN 0.675 nan 8.290 nan 0.000 0.521 16 E N 1.365 121.584 120.200 0.032 0.000 2.505 16 E HA 0.096 4.446 4.350 0.000 0.000 0.208 16 E C 0.426 177.007 176.600 -0.032 0.000 1.148 16 E CA 0.698 57.109 56.400 0.019 0.000 0.926 16 E CB -0.666 29.080 29.700 0.076 0.000 0.873 16 E HN 0.668 nan 8.360 nan 0.000 0.595 17 T N 0.720 115.234 114.554 -0.067 0.000 2.039 17 T HA -0.181 4.169 4.350 0.000 0.000 0.569 17 T C -0.013 174.618 174.700 -0.115 0.000 0.886 17 T CA 0.683 62.710 62.100 -0.122 0.000 3.026 17 T CB -1.003 67.765 68.868 -0.167 0.000 1.790 17 T HN 0.125 nan 8.240 nan 0.000 0.418 18 T N 3.707 118.205 114.554 -0.093 0.000 2.898 18 T HA 0.496 4.846 4.350 0.000 0.000 0.301 18 T C 0.975 175.689 174.700 0.023 0.000 1.049 18 T CA -0.301 61.765 62.100 -0.056 0.000 1.095 18 T CB 0.422 69.232 68.868 -0.097 0.000 0.976 18 T HN 0.533 nan 8.240 nan 0.000 0.539 19 I N 3.589 124.201 120.570 0.070 0.000 2.468 19 I HA 0.327 4.497 4.170 0.000 0.000 0.284 19 I C -0.795 175.382 176.117 0.100 0.000 1.038 19 I CA -0.560 60.861 61.300 0.201 0.000 1.083 19 I CB 1.203 39.338 38.000 0.225 0.000 1.223 19 I HN 0.299 nan 8.210 nan 0.000 0.443 20 L N 6.186 127.441 121.223 0.054 0.000 2.298 20 L HA 0.498 4.838 4.340 0.000 0.000 0.284 20 L C -0.140 176.846 176.870 0.194 0.000 1.013 20 L CA -0.515 54.393 54.840 0.113 0.000 0.824 20 L CB 1.056 43.187 42.059 0.120 0.000 1.221 20 L HN 0.541 nan 8.230 nan 0.000 0.418 21 N N 1.969 120.792 118.700 0.205 0.000 2.509 21 N HA 0.456 5.196 4.740 0.000 0.000 0.287 21 N C -1.130 174.543 175.510 0.271 0.000 1.121 21 N CA -0.269 52.907 53.050 0.209 0.000 0.977 21 N CB 2.617 41.177 38.487 0.122 0.000 1.167 21 N HN 0.508 nan 8.380 nan 0.000 0.476 22 c N 0.984 119.749 118.600 0.276 0.000 2.888 22 c HA 0.702 5.272 4.570 0.000 0.000 0.308 22 c C -0.526 173.676 174.090 0.185 0.000 1.213 22 c CA -0.289 56.170 56.329 0.217 0.000 1.461 22 c CB 0.869 43.516 42.510 0.229 0.000 1.934 22 c HN 0.863 nan 8.230 nan 0.000 0.474 23 S N 3.338 119.129 115.700 0.152 0.000 2.579 23 S HA 0.909 5.379 4.470 0.000 0.000 0.272 23 S C -1.198 173.514 174.600 0.186 0.000 1.141 23 S CA -0.486 57.803 58.200 0.147 0.000 0.843 23 S CB 1.622 64.842 63.200 0.033 0.000 1.122 23 S HN 1.615 nan 8.310 nan 0.000 0.468 24 Y N -0.795 119.465 120.300 -0.067 0.000 2.829 24 Y HA 0.843 5.393 4.550 0.000 0.000 0.322 24 Y C -1.270 174.548 175.900 -0.138 0.000 1.357 24 Y CA -1.119 56.891 58.100 -0.150 0.000 1.081 24 Y CB 1.212 39.493 38.460 -0.298 0.000 1.339 24 Y HN 0.654 nan 8.280 nan 0.000 0.469 25 E N 1.263 121.374 120.200 -0.149 0.000 2.759 25 E HA 0.299 4.649 4.350 0.000 0.000 0.318 25 E C -2.102 174.506 176.600 0.013 0.000 1.093 25 E CA -0.379 55.933 56.400 -0.147 0.000 0.762 25 E CB 1.292 30.943 29.700 -0.082 0.000 1.543 25 E HN 0.659 nan 8.360 nan 0.000 0.381 26 D N -0.467 120.007 120.400 0.122 0.000 2.721 26 D HA 0.098 4.738 4.640 0.000 0.000 0.221 26 D C -0.249 176.369 176.300 0.531 0.000 1.208 26 D CA -0.237 53.976 54.000 0.356 0.000 0.755 26 D CB 1.780 42.994 40.800 0.690 0.000 1.732 26 D HN 0.044 nan 8.370 nan 0.000 0.490 27 S N -0.005 115.947 115.700 0.420 0.000 2.535 27 S HA 0.034 4.504 4.470 0.000 0.000 0.214 27 S C 1.439 176.282 174.600 0.404 0.000 0.980 27 S CA 0.243 58.694 58.200 0.419 0.000 0.907 27 S CB 0.294 63.645 63.200 0.252 0.000 0.790 27 S HN 0.560 nan 8.310 nan 0.000 0.510 28 T N 2.052 116.845 114.554 0.398 0.000 3.077 28 T HA 0.055 4.405 4.350 0.000 0.000 0.269 28 T C 0.118 174.853 174.700 0.057 0.000 1.146 28 T CA 0.760 62.966 62.100 0.178 0.000 1.091 28 T CB -0.310 68.599 68.868 0.067 0.000 0.892 28 T HN 0.195 nan 8.240 nan 0.000 0.533 29 F N 2.319 122.313 119.950 0.074 0.000 2.375 29 F HA 0.352 4.879 4.527 0.000 0.000 0.333 29 F C 1.344 177.127 175.800 -0.028 0.000 1.104 29 F CA -1.626 56.311 58.000 -0.105 0.000 1.149 29 F CB 0.846 39.708 39.000 -0.231 0.000 1.190 29 F HN 0.096 nan 8.300 nan 0.000 0.533 30 D N -0.540 119.771 120.400 -0.147 0.000 2.337 30 D HA -0.022 4.618 4.640 0.000 0.000 0.349 30 D C -0.857 175.358 176.300 -0.141 0.000 1.123 30 D CA 0.214 54.231 54.000 0.029 0.000 0.887 30 D CB -0.199 40.645 40.800 0.073 0.000 1.396 30 D HN 0.383 nan 8.370 nan 0.000 0.510 31 Y N 0.573 120.379 120.300 -0.823 0.000 2.391 31 Y HA 0.517 5.067 4.550 0.000 0.000 0.341 31 Y C -1.573 173.665 175.900 -1.103 0.000 0.965 31 Y CA -1.124 56.578 58.100 -0.665 0.000 1.067 31 Y CB 1.475 39.715 38.460 -0.365 0.000 1.199 31 Y HN -0.251 nan 8.280 nan 0.000 0.450 32 F N 6.959 126.605 119.950 -0.508 0.000 2.646 32 F HA 0.481 5.008 4.527 0.000 0.000 0.364 32 F C -2.725 172.939 175.800 -0.227 0.000 1.137 32 F CA -2.385 55.428 58.000 -0.312 0.000 1.085 32 F CB 1.107 39.932 39.000 -0.291 0.000 1.331 32 F HN 0.239 nan 8.300 nan 0.000 0.472 33 P HA 0.399 nan 4.420 nan 0.000 0.285 33 P C -1.407 176.015 177.300 0.203 0.000 1.280 33 P CA -0.694 62.474 63.100 0.113 0.000 0.862 33 P CB 1.669 33.461 31.700 0.154 0.000 1.153 34 W N 0.430 121.769 121.300 0.065 0.000 2.739 34 W HA 0.454 5.114 4.660 0.000 0.000 0.331 34 W C -0.902 175.696 176.519 0.132 0.000 1.049 34 W CA 0.100 57.566 57.345 0.200 0.000 1.234 34 W CB 1.426 30.972 29.460 0.143 0.000 1.404 34 W HN 0.247 nan 8.180 nan 0.000 0.477 35 Y N 2.888 123.412 120.300 0.373 0.000 2.328 35 Y HA 0.430 4.980 4.550 0.000 0.000 0.336 35 Y C 0.458 176.475 175.900 0.195 0.000 0.960 35 Y CA -1.418 56.833 58.100 0.251 0.000 1.134 35 Y CB 1.373 40.001 38.460 0.280 0.000 1.166 35 Y HN 0.299 nan 8.280 nan 0.000 0.464 36 R N 2.233 122.741 120.500 0.013 0.000 2.312 36 R HA 0.407 4.747 4.340 0.000 0.000 0.311 36 R C -1.041 175.052 176.300 -0.346 0.000 1.004 36 R CA -0.778 55.088 56.100 -0.390 0.000 0.902 36 R CB 1.360 31.188 30.300 -0.786 0.000 1.073 36 R HN 0.613 nan 8.270 nan 0.000 0.457 37 Q N 4.750 124.383 119.800 -0.278 0.000 2.327 37 Q HA 0.264 4.604 4.340 0.000 0.000 0.270 37 Q C -1.323 174.583 176.000 -0.157 0.000 1.022 37 Q CA -0.649 55.069 55.803 -0.143 0.000 0.773 37 Q CB 0.924 29.733 28.738 0.117 0.000 1.251 37 Q HN 0.699 nan 8.270 nan 0.000 0.457 38 F N 4.357 124.301 119.950 -0.010 0.000 2.450 38 F HA 0.263 4.790 4.527 0.000 0.000 0.339 38 F C -1.416 174.392 175.800 0.013 0.000 1.146 38 F CA -1.869 56.129 58.000 -0.003 0.000 1.267 38 F CB 0.537 39.539 39.000 0.004 0.000 1.178 38 F HN 0.460 nan 8.300 nan 0.000 0.585 39 P HA -0.052 nan 4.420 nan 0.000 0.260 39 P C 0.491 177.852 177.300 0.103 0.000 1.172 39 P CA 0.926 64.106 63.100 0.132 0.000 0.760 39 P CB 0.110 31.869 31.700 0.099 0.000 0.773 40 G N 1.911 110.757 108.800 0.076 0.000 2.168 40 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 40 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 40 G C 0.169 175.105 174.900 0.060 0.000 0.997 40 G CA 0.277 45.411 45.100 0.056 0.000 0.708 40 G HN 0.585 nan 8.290 nan 0.000 0.520 41 K N -0.451 119.998 120.400 0.082 0.000 2.279 41 K HA 0.700 5.020 4.320 0.000 0.000 0.238 41 K C 0.121 176.752 176.600 0.050 0.000 1.084 41 K CA -0.493 55.840 56.287 0.078 0.000 0.885 41 K CB 1.213 33.795 32.500 0.136 0.000 1.319 41 K HN 0.149 nan 8.250 nan 0.000 0.494 42 S N 2.192 117.913 115.700 0.034 0.000 2.616 42 S HA 0.440 4.910 4.470 0.000 0.000 0.277 42 S C -2.251 172.348 174.600 -0.002 0.000 1.234 42 S CA -1.166 57.032 58.200 -0.002 0.000 1.028 42 S CB 0.817 64.010 63.200 -0.011 0.000 0.988 42 S HN 0.391 nan 8.310 nan 0.000 0.522 43 P HA 0.549 nan 4.420 nan 0.000 0.276 43 P C -1.408 175.943 177.300 0.085 0.000 1.244 43 P CA -0.516 62.589 63.100 0.009 0.000 0.801 43 P CB 0.856 32.511 31.700 -0.074 0.000 1.006 44 A N 2.254 125.139 122.820 0.109 0.000 2.486 44 A HA 0.489 4.809 4.320 0.000 0.000 0.300 44 A C -0.774 176.746 177.584 -0.108 0.000 1.048 44 A CA -0.936 51.149 52.037 0.080 0.000 0.696 44 A CB 0.890 19.875 19.000 -0.026 0.000 1.278 44 A HN 0.585 nan 8.150 nan 0.000 0.405 45 L N 1.808 122.758 121.223 -0.456 0.000 2.540 45 L HA 0.174 4.514 4.340 0.000 0.000 0.276 45 L C 0.665 177.260 176.870 -0.458 0.000 1.212 45 L CA 0.379 54.589 54.840 -1.051 0.000 0.893 45 L CB 0.533 42.106 42.059 -0.810 0.000 1.138 45 L HN 0.848 nan 8.230 nan 0.000 0.491 46 L N 5.961 126.969 121.223 -0.358 0.000 2.519 46 L HA 0.496 4.836 4.340 0.000 0.000 0.194 46 L C -0.029 176.708 176.870 -0.221 0.000 1.072 46 L CA 0.502 55.189 54.840 -0.254 0.000 0.845 46 L CB 0.415 42.355 42.059 -0.198 0.000 1.138 46 L HN 0.529 nan 8.230 nan 0.000 0.487 47 I N -0.166 120.341 120.570 -0.105 0.000 2.841 47 I HA 0.585 4.755 4.170 0.000 0.000 0.298 47 I C -1.382 174.755 176.117 0.033 0.000 1.304 47 I CA -0.363 60.893 61.300 -0.074 0.000 1.019 47 I CB 2.148 40.071 38.000 -0.128 0.000 1.282 47 I HN 0.134 nan 8.210 nan 0.000 0.432 48 A N 6.134 128.937 122.820 -0.028 0.000 2.539 48 A HA 0.898 5.218 4.320 0.000 0.000 0.296 48 A C -1.707 175.743 177.584 -0.224 0.000 1.073 48 A CA -0.418 51.560 52.037 -0.099 0.000 0.700 48 A CB 2.432 21.358 19.000 -0.124 0.000 1.296 48 A HN 0.464 nan 8.150 nan 0.000 0.405 49 I N 0.558 120.909 120.570 -0.365 0.000 3.095 49 I HA 0.638 4.808 4.170 0.000 0.000 0.310 49 I C -0.186 175.661 176.117 -0.450 0.000 1.196 49 I CA -0.244 60.864 61.300 -0.319 0.000 0.985 49 I CB 2.555 40.453 38.000 -0.170 0.000 1.250 49 I HN 0.940 nan 8.210 nan 0.000 0.446 50 S N 4.209 119.760 115.700 -0.249 0.000 2.542 50 S HA 0.535 5.005 4.470 0.000 0.000 0.293 50 S C 1.037 175.590 174.600 -0.078 0.000 1.089 50 S CA -0.743 57.401 58.200 -0.093 0.000 0.961 50 S CB 1.980 65.248 63.200 0.112 0.000 1.062 50 S HN 0.587 nan 8.310 nan 0.000 0.483 51 L N 1.575 122.811 121.223 0.022 0.000 2.082 51 L HA -0.243 4.097 4.340 0.000 0.000 0.223 51 L C 2.428 179.442 176.870 0.241 0.000 1.086 51 L CA 1.953 56.912 54.840 0.197 0.000 0.793 51 L CB -0.907 41.344 42.059 0.320 0.000 0.896 51 L HN 0.734 nan 8.230 nan 0.000 0.441 52 V N -0.688 119.323 119.914 0.162 0.000 2.223 52 V HA -0.343 3.777 4.120 0.000 0.000 0.253 52 V C 1.596 177.776 176.094 0.142 0.000 1.061 52 V CA 2.007 64.390 62.300 0.138 0.000 1.035 52 V CB -0.654 31.232 31.823 0.105 0.000 0.653 52 V HN 0.621 nan 8.190 nan 0.000 0.454 53 S N 0.767 116.540 115.700 0.122 0.000 2.707 53 S HA 0.252 4.722 4.470 0.000 0.000 0.276 53 S C 0.415 175.130 174.600 0.193 0.000 1.179 53 S CA -0.092 58.180 58.200 0.121 0.000 0.992 53 S CB 1.113 64.357 63.200 0.073 0.000 1.030 53 S HN 0.687 nan 8.310 nan 0.000 0.554 54 N N 0.805 119.614 118.700 0.181 0.000 2.299 54 N HA 0.263 5.003 4.740 0.000 0.000 0.246 54 N C -0.772 174.855 175.510 0.195 0.000 1.254 54 N CA -0.461 52.738 53.050 0.249 0.000 0.879 54 N CB 0.143 38.744 38.487 0.191 0.000 1.214 54 N HN 0.669 nan 8.380 nan 0.000 0.510 55 K N 0.200 120.650 120.400 0.085 0.000 2.583 55 K HA 0.285 4.606 4.320 0.000 0.000 0.260 55 K C -2.112 174.432 176.600 -0.093 0.000 0.931 55 K CA -0.473 55.781 56.287 -0.055 0.000 0.849 55 K CB 1.765 34.280 32.500 0.026 0.000 1.347 55 K HN 0.053 nan 8.250 nan 0.000 0.425 56 K N 3.089 123.377 120.400 -0.187 0.000 2.565 56 K HA 0.299 4.619 4.320 0.000 0.000 0.249 56 K C -1.415 175.095 176.600 -0.151 0.000 0.958 56 K CA -0.472 55.739 56.287 -0.127 0.000 0.806 56 K CB 1.703 34.141 32.500 -0.103 0.000 1.194 56 K HN 0.533 nan 8.250 nan 0.000 0.434 57 E N 2.276 122.423 120.200 -0.089 0.000 2.222 57 E HA 0.332 4.682 4.350 0.000 0.000 0.272 57 E C -1.234 175.359 176.600 -0.011 0.000 0.982 57 E CA -0.935 55.430 56.400 -0.059 0.000 0.842 57 E CB 1.693 31.373 29.700 -0.034 0.000 1.144 57 E HN 0.518 nan 8.360 nan 0.000 0.397 58 D N 0.373 120.793 120.400 0.034 0.000 2.633 58 D HA 0.282 4.922 4.640 0.000 0.000 0.198 58 D C -0.136 176.272 176.300 0.179 0.000 1.273 58 D CA 0.642 54.688 54.000 0.077 0.000 0.830 58 D CB 1.102 41.931 40.800 0.047 0.000 1.771 58 D HN 0.646 nan 8.370 nan 0.000 0.547 62 F N 2.261 122.185 119.950 -0.042 0.000 2.379 62 F HA 0.671 5.198 4.527 0.000 0.000 0.332 62 F C 0.522 176.239 175.800 -0.138 0.000 1.096 62 F CA 0.074 58.021 58.000 -0.088 0.000 1.105 62 F CB 1.902 40.855 39.000 -0.079 0.000 1.189 62 F HN -0.114 nan 8.300 nan 0.000 0.515 63 T N 3.290 117.821 114.554 -0.039 0.000 3.291 63 T HA 0.414 4.764 4.350 0.000 0.000 0.344 63 T C -0.829 173.604 174.700 -0.444 0.000 1.293 63 T CA -0.591 61.352 62.100 -0.261 0.000 1.108 63 T CB 1.155 69.825 68.868 -0.330 0.000 1.231 63 T HN 0.327 nan 8.240 nan 0.000 0.474 64 I N 2.647 122.930 120.570 -0.478 0.000 2.392 64 I HA 0.497 4.667 4.170 0.000 0.000 0.295 64 I C -0.931 174.893 176.117 -0.489 0.000 0.985 64 I CA -0.780 60.274 61.300 -0.410 0.000 1.221 64 I CB 1.124 38.994 38.000 -0.216 0.000 1.366 64 I HN 0.605 nan 8.210 nan 0.000 0.467 65 F N 6.432 126.334 119.950 -0.080 0.000 2.434 65 F HA 0.327 4.854 4.527 0.000 0.000 0.355 65 F C -0.423 175.413 175.800 0.060 0.000 1.115 65 F CA -0.662 57.320 58.000 -0.030 0.000 1.010 65 F CB 1.306 40.236 39.000 -0.117 0.000 1.234 65 F HN 0.256 nan 8.300 nan 0.000 0.439 66 F N 5.487 125.490 119.950 0.088 0.000 2.411 66 F HA 0.334 4.861 4.527 0.000 0.000 0.352 66 F C -0.429 175.380 175.800 0.015 0.000 1.123 66 F CA -0.864 57.134 58.000 -0.003 0.000 1.044 66 F CB 0.812 39.758 39.000 -0.091 0.000 1.135 66 F HN 0.398 nan 8.300 nan 0.000 0.461 67 N N 6.911 125.211 118.700 -0.667 0.000 2.511 67 N HA 0.150 4.890 4.740 0.000 0.000 0.249 67 N C 0.460 175.438 175.510 -0.887 0.000 0.971 67 N CA -0.306 52.413 53.050 -0.551 0.000 0.938 67 N CB 1.052 39.369 38.487 -0.284 0.000 1.131 67 N HN 0.849 nan 8.380 nan 0.000 0.505 68 K N 2.544 122.478 120.400 -0.777 0.000 2.073 68 K HA -0.118 4.202 4.320 0.000 0.000 0.229 68 K C 0.310 176.716 176.600 -0.323 0.000 0.937 68 K CA 1.178 57.177 56.287 -0.481 0.000 1.071 68 K CB 0.075 32.530 32.500 -0.075 0.000 0.679 68 K HN 0.508 nan 8.250 nan 0.000 0.575 69 R N 1.813 122.209 120.500 -0.173 0.000 2.853 69 R HA -0.013 4.327 4.340 0.000 0.000 0.238 69 R C 0.068 176.266 176.300 -0.169 0.000 1.538 69 R CA 0.565 56.577 56.100 -0.147 0.000 1.166 69 R CB 0.070 30.319 30.300 -0.084 0.000 1.201 69 R HN 0.485 nan 8.270 nan 0.000 0.606 70 E N 0.432 120.500 120.200 -0.220 0.000 2.566 70 E HA -0.009 4.341 4.350 0.000 0.000 0.193 70 E C -0.486 175.969 176.600 -0.242 0.000 0.945 70 E CA -0.129 56.157 56.400 -0.190 0.000 1.449 70 E CB 0.591 30.198 29.700 -0.155 0.000 1.654 70 E HN 0.333 nan 8.360 nan 0.000 0.844 71 K N 1.775 121.980 120.400 -0.326 0.000 3.156 71 K HA -0.187 4.133 4.320 0.000 0.000 0.266 71 K C -0.600 175.849 176.600 -0.252 0.000 0.966 71 K CA 0.886 56.887 56.287 -0.477 0.000 0.719 71 K CB -0.874 31.099 32.500 -0.879 0.000 1.333 71 K HN 0.018 nan 8.250 nan 0.000 0.468 72 K N 0.703 121.006 120.400 -0.161 0.000 2.292 72 K HA 0.531 4.851 4.320 0.000 0.000 0.257 72 K C -0.501 176.095 176.600 -0.006 0.000 0.940 72 K CA -0.842 55.416 56.287 -0.048 0.000 0.811 72 K CB 1.908 34.364 32.500 -0.073 0.000 1.120 72 K HN 0.151 nan 8.250 nan 0.000 0.428 73 L N 0.341 121.648 121.223 0.139 0.000 2.376 73 L HA 0.571 4.911 4.340 0.000 0.000 0.258 73 L C -1.391 175.628 176.870 0.248 0.000 1.013 73 L CA -0.112 54.875 54.840 0.244 0.000 0.822 73 L CB 2.364 44.642 42.059 0.365 0.000 1.388 73 L HN 0.726 nan 8.230 nan 0.000 0.413 74 S N 2.879 118.702 115.700 0.204 0.000 2.550 74 S HA 0.725 5.195 4.470 0.000 0.000 0.270 74 S C -1.585 172.891 174.600 -0.207 0.000 1.145 74 S CA -0.675 57.562 58.200 0.062 0.000 0.852 74 S CB 1.657 64.827 63.200 -0.051 0.000 1.119 74 S HN 0.772 nan 8.310 nan 0.000 0.465 75 L N 2.153 123.119 121.223 -0.429 0.000 2.341 75 L HA 0.688 5.028 4.340 0.000 0.000 0.278 75 L C -1.616 175.060 176.870 -0.323 0.000 1.005 75 L CA -0.127 54.318 54.840 -0.659 0.000 0.818 75 L CB 1.118 42.380 42.059 -1.328 0.000 1.259 75 L HN 0.827 nan 8.230 nan 0.000 0.418 76 H N 5.950 124.907 119.070 -0.188 0.000 2.539 76 H HA 0.529 5.085 4.556 0.000 0.000 0.332 76 H C -0.854 174.367 175.328 -0.179 0.000 1.031 76 H CA -0.515 55.468 56.048 -0.108 0.000 1.206 76 H CB 1.523 31.313 29.762 0.046 0.000 1.446 76 H HN 0.551 nan 8.280 nan 0.000 0.496 77 I N 3.788 124.296 120.570 -0.103 0.000 2.328 77 I HA 0.171 4.341 4.170 0.000 0.000 0.287 77 I C 0.352 176.327 176.117 -0.237 0.000 1.012 77 I CA -0.455 60.657 61.300 -0.314 0.000 1.195 77 I CB 1.076 38.866 38.000 -0.350 0.000 1.350 77 I HN 0.419 nan 8.210 nan 0.000 0.464 78 T N 1.546 115.954 114.554 -0.243 0.000 2.918 78 T HA 0.182 4.532 4.350 0.000 0.000 0.283 78 T C 0.574 175.180 174.700 -0.158 0.000 1.001 78 T CA -0.501 61.501 62.100 -0.164 0.000 1.041 78 T CB 1.143 69.939 68.868 -0.119 0.000 1.028 78 T HN 0.694 nan 8.240 nan 0.000 0.511 79 D N 0.656 120.997 120.400 -0.099 0.000 2.955 79 D HA -0.190 4.450 4.640 0.000 0.000 0.226 79 D C -0.168 176.089 176.300 -0.072 0.000 1.178 79 D CA 0.717 54.675 54.000 -0.070 0.000 0.808 79 D CB -1.562 39.197 40.800 -0.068 0.000 1.099 79 D HN 0.699 nan 8.370 nan 0.000 0.421 80 S N 0.610 116.255 115.700 -0.091 0.000 3.361 80 S HA -0.109 4.361 4.470 0.000 0.000 0.396 80 S C 0.543 175.134 174.600 -0.016 0.000 1.165 80 S CA 0.277 58.431 58.200 -0.076 0.000 1.192 80 S CB 0.291 63.451 63.200 -0.066 0.000 0.843 80 S HN 0.300 nan 8.310 nan 0.000 0.528 81 Q N 3.517 123.316 119.800 -0.001 0.000 2.214 81 Q HA 0.371 4.711 4.340 0.000 0.000 0.251 81 Q C -2.303 173.729 176.000 0.054 0.000 0.936 81 Q CA -2.477 53.344 55.803 0.031 0.000 0.894 81 Q CB 0.841 29.599 28.738 0.034 0.000 1.252 81 Q HN 0.375 nan 8.270 nan 0.000 0.448 82 P HA 0.014 nan 4.420 nan 0.000 0.271 82 P C 0.245 177.577 177.300 0.053 0.000 1.216 82 P CA 0.642 63.769 63.100 0.045 0.000 0.771 82 P CB 0.903 32.621 31.700 0.031 0.000 0.864 83 G N 2.967 111.810 108.800 0.072 0.000 2.218 83 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 83 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 83 G C 0.732 175.741 174.900 0.181 0.000 0.994 83 G CA 0.011 45.137 45.100 0.043 0.000 0.637 83 G HN 0.454 nan 8.290 nan 0.000 0.505 84 D N 1.373 121.922 120.400 0.248 0.000 2.355 84 D HA 0.215 4.855 4.640 0.000 0.000 0.218 84 D C 1.399 178.008 176.300 0.516 0.000 1.004 84 D CA 0.867 55.114 54.000 0.413 0.000 0.880 84 D CB 0.039 40.992 40.800 0.255 0.000 0.911 84 D HN 0.477 nan 8.370 nan 0.000 0.528 85 S N 0.222 116.137 115.700 0.357 0.000 2.537 85 S HA 0.518 4.989 4.470 0.000 0.000 0.286 85 S C 0.339 175.195 174.600 0.426 0.000 1.299 85 S CA -0.257 58.139 58.200 0.327 0.000 1.067 85 S CB 1.694 65.000 63.200 0.177 0.000 0.864 85 S HN 0.288 nan 8.310 nan 0.000 0.494 86 A N 2.681 125.712 122.820 0.352 0.000 4.056 86 A HA 0.761 5.081 4.320 0.000 0.000 0.277 86 A C -1.017 176.605 177.584 0.063 0.000 1.037 86 A CA -0.903 51.224 52.037 0.149 0.000 0.572 86 A CB 0.360 19.203 19.000 -0.262 0.000 1.685 86 A HN 0.612 nan 8.150 nan 0.000 0.799 87 T N 1.307 115.784 114.554 -0.130 0.000 3.068 87 T HA 0.513 4.863 4.350 0.000 0.000 0.364 87 T C -1.605 172.925 174.700 -0.284 0.000 1.161 87 T CA 0.130 62.142 62.100 -0.147 0.000 1.155 87 T CB -0.246 68.519 68.868 -0.172 0.000 1.060 87 T HN 0.351 nan 8.240 nan 0.000 0.513 88 Y N 2.157 122.416 120.300 -0.068 0.000 2.436 88 Y HA 0.386 4.936 4.550 0.000 0.000 0.336 88 Y C 0.163 176.079 175.900 0.027 0.000 1.049 88 Y CA -0.871 57.307 58.100 0.130 0.000 1.294 88 Y CB 0.034 38.682 38.460 0.312 0.000 1.179 88 Y HN 0.525 nan 8.280 nan 0.000 0.520 89 F N 2.574 122.718 119.950 0.322 0.000 2.420 89 F HA 0.399 4.926 4.527 0.000 0.000 0.342 89 F C 0.003 175.731 175.800 -0.120 0.000 1.113 89 F CA -0.851 57.249 58.000 0.166 0.000 1.059 89 F CB 1.087 40.232 39.000 0.241 0.000 1.128 89 F HN 0.446 nan 8.300 nan 0.000 0.475 90 c N 4.998 123.340 118.600 -0.431 0.000 2.251 90 c HA 0.905 5.475 4.570 0.000 0.000 0.323 90 c C 0.033 173.831 174.090 -0.487 0.000 1.241 90 c CA -0.283 55.288 56.329 -1.263 0.000 1.601 90 c CB -1.433 40.043 42.510 -1.724 0.000 2.251 90 c HN 0.905 nan 8.230 nan 0.000 0.488 91 A N 4.567 127.120 122.820 -0.445 0.000 2.309 91 A HA 1.046 5.367 4.320 0.000 0.000 0.317 91 A C -0.233 177.173 177.584 -0.297 0.000 1.134 91 A CA -0.045 51.697 52.037 -0.492 0.000 0.866 91 A CB 1.354 19.663 19.000 -1.153 0.000 1.329 91 A HN 2.356 nan 8.150 nan 0.000 0.477 92 A N -0.572 122.094 122.820 -0.256 0.000 2.583 92 A HA 0.722 5.042 4.320 0.000 0.000 0.298 92 A C -0.535 176.977 177.584 -0.120 0.000 1.055 92 A CA 0.148 52.057 52.037 -0.214 0.000 0.714 92 A CB 0.657 19.631 19.000 -0.045 0.000 1.277 92 A HN 1.566 nan 8.150 nan 0.000 0.406 100 S N -0.237 115.352 115.700 -0.186 0.000 2.911 100 S HA 0.368 4.838 4.470 0.000 0.000 0.261 100 S C 0.023 174.668 174.600 0.074 0.000 1.021 100 S CA -0.348 57.801 58.200 -0.085 0.000 1.222 100 S CB 0.103 63.232 63.200 -0.118 0.000 1.171 100 S HN 1.464 nan 8.310 nan 0.000 0.669 101 F N 3.051 122.894 119.950 -0.179 0.000 2.173 101 F HA -0.263 4.264 4.527 0.000 0.000 0.477 101 F C 0.474 176.196 175.800 -0.131 0.000 1.237 101 F CA 0.779 58.685 58.000 -0.157 0.000 1.543 101 F CB -1.283 37.642 39.000 -0.126 0.000 2.432 101 F HN 0.299 nan 8.300 nan 0.000 0.736 102 N N 1.167 119.715 118.700 -0.254 0.000 2.927 102 N HA -0.339 4.401 4.740 0.000 0.000 0.220 102 N C 0.288 175.745 175.510 -0.088 0.000 0.845 102 N CA 2.213 55.152 53.050 -0.186 0.000 1.089 102 N CB -0.608 37.774 38.487 -0.176 0.000 0.994 102 N HN 0.916 nan 8.380 nan 0.000 0.616 103 K N 1.191 121.554 120.400 -0.063 0.000 2.249 103 K HA 0.534 4.854 4.320 0.000 0.000 0.280 103 K C -0.565 175.952 176.600 -0.138 0.000 1.033 103 K CA -0.274 55.969 56.287 -0.073 0.000 0.946 103 K CB 0.582 33.044 32.500 -0.063 0.000 1.005 103 K HN 0.254 nan 8.250 nan 0.000 0.469 104 L N 2.716 123.855 121.223 -0.141 0.000 2.354 104 L HA 0.460 4.800 4.340 0.000 0.000 0.264 104 L C -0.704 176.048 176.870 -0.197 0.000 1.008 104 L CA -0.985 53.688 54.840 -0.279 0.000 0.819 104 L CB 2.691 44.436 42.059 -0.523 0.000 1.339 104 L HN 0.710 nan 8.230 nan 0.000 0.420 105 T N 1.439 115.850 114.554 -0.238 0.000 2.991 105 T HA 0.477 4.827 4.350 0.000 0.000 0.347 105 T C -0.495 174.146 174.700 -0.098 0.000 1.122 105 T CA -0.332 61.743 62.100 -0.040 0.000 1.062 105 T CB -0.007 68.928 68.868 0.111 0.000 1.043 105 T HN 0.069 nan 8.240 nan 0.000 0.491 106 F N 1.672 121.581 119.950 -0.068 0.000 2.418 106 F HA 0.550 5.077 4.527 0.000 0.000 0.341 106 F C 1.543 177.350 175.800 0.013 0.000 1.120 106 F CA -0.081 57.878 58.000 -0.069 0.000 1.232 106 F CB 0.604 39.496 39.000 -0.180 0.000 1.175 106 F HN 0.583 nan 8.300 nan 0.000 0.569 107 G N 0.472 109.414 108.800 0.236 0.000 2.516 107 G HA2 0.388 4.348 3.960 0.000 0.000 0.276 107 G HA3 0.388 4.348 3.960 0.000 0.000 0.276 107 G C 0.573 175.624 174.900 0.252 0.000 1.390 107 G CA -0.132 45.067 45.100 0.164 0.000 1.050 107 G HN 0.836 nan 8.290 nan 0.000 0.519 108 A N -1.557 121.362 122.820 0.166 0.000 2.251 108 A HA 0.530 4.851 4.320 0.000 0.000 0.209 108 A C 1.444 179.094 177.584 0.108 0.000 1.187 108 A CA 1.207 53.342 52.037 0.163 0.000 0.823 108 A CB -0.934 18.120 19.000 0.089 0.000 0.846 108 A HN 2.482 nan 8.150 nan 0.000 0.486 109 G N -0.828 107.973 108.800 0.002 0.000 3.000 109 G HA2 -0.083 3.877 3.960 0.000 0.000 0.686 109 G HA3 -0.083 3.877 3.960 0.000 0.000 0.686 109 G C -0.245 174.487 174.900 -0.280 0.000 1.114 109 G CA -0.019 44.785 45.100 -0.495 0.000 0.902 109 G HN 0.537 nan 8.290 nan 0.000 0.564 110 T N 3.730 118.193 114.554 -0.151 0.000 2.829 110 T HA 0.546 4.896 4.350 0.000 0.000 0.282 110 T C 0.827 175.533 174.700 0.010 0.000 0.990 110 T CA -0.559 61.532 62.100 -0.015 0.000 1.028 110 T CB 1.016 69.942 68.868 0.095 0.000 0.951 110 T HN 0.600 nan 8.240 nan 0.000 0.460 111 R N 2.245 122.754 120.500 0.015 0.000 2.265 111 R HA 0.463 4.803 4.340 0.000 0.000 0.314 111 R C -0.825 175.530 176.300 0.092 0.000 1.053 111 R CA -0.693 55.439 56.100 0.053 0.000 0.931 111 R CB 0.774 31.091 30.300 0.029 0.000 1.024 111 R HN 0.342 nan 8.270 nan 0.000 0.457 112 L N 2.086 123.405 121.223 0.159 0.000 2.334 112 L HA 0.652 4.992 4.340 0.000 0.000 0.273 112 L C -1.152 175.786 176.870 0.113 0.000 1.013 112 L CA -0.203 54.712 54.840 0.124 0.000 0.816 112 L CB 2.019 44.158 42.059 0.134 0.000 1.278 112 L HN 0.722 nan 8.230 nan 0.000 0.431 113 A N 4.325 127.175 122.820 0.051 0.000 2.499 113 A HA 0.615 4.935 4.320 0.000 0.000 0.280 113 A C -1.403 176.166 177.584 -0.024 0.000 1.135 113 A CA -0.494 51.558 52.037 0.025 0.000 0.744 113 A CB 1.044 20.040 19.000 -0.006 0.000 1.213 113 A HN 0.412 nan 8.150 nan 0.000 0.434 114 V N 3.396 123.311 119.914 0.001 0.000 2.356 114 V HA 0.319 4.439 4.120 0.000 0.000 0.258 114 V C 0.812 176.856 176.094 -0.084 0.000 1.065 114 V CA 0.077 62.354 62.300 -0.039 0.000 0.935 114 V CB 0.340 32.172 31.823 0.015 0.000 1.061 114 V HN 0.930 nan 8.190 nan 0.000 0.484 115 S N 7.345 122.917 115.700 -0.214 0.000 2.489 115 S HA 0.605 5.075 4.470 0.000 0.000 0.277 115 S C -2.014 172.432 174.600 -0.256 0.000 1.230 115 S CA -1.108 56.938 58.200 -0.258 0.000 1.053 115 S CB 1.731 64.688 63.200 -0.404 0.000 0.955 115 S HN 0.543 nan 8.310 nan 0.000 0.488 116 P HA 0.532 nan 4.420 nan 0.000 0.328 116 P C -0.722 176.830 177.300 0.420 0.000 1.305 116 P CA -0.361 62.853 63.100 0.189 0.000 0.745 116 P CB 0.167 31.952 31.700 0.141 0.000 1.462 117 Y N 0.000 120.457 120.300 0.261 0.000 2.660 117 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 117 Y CA 0.000 58.248 58.100 0.246 0.000 1.940 117 Y CB 0.000 38.632 38.460 0.287 0.000 1.050 117 Y HN 0.000 nan 8.280 nan 0.000 0.758