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 3fjc_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQWQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.824 175.800 0.040 0.000 0.967 1 F CA 0.000 58.024 58.000 0.039 0.000 1.383 1 F CB 0.000 39.017 39.000 0.028 0.000 1.145 2 N N 3.144 121.845 118.700 0.001 0.000 2.411 2 N HA 0.469 5.209 4.740 -0.000 0.000 0.259 2 N C -0.566 174.865 175.510 -0.132 0.000 1.103 2 N CA 0.137 53.164 53.050 -0.039 0.000 0.954 2 N CB 1.549 40.046 38.487 0.016 0.000 1.085 2 N HN 0.292 nan 8.380 nan 0.000 0.485 3 L N 3.561 124.675 121.223 -0.182 0.000 2.334 3 L HA 0.548 4.888 4.340 -0.000 0.000 0.272 3 L C -1.916 174.892 176.870 -0.103 0.000 1.020 3 L CA -1.935 52.788 54.840 -0.194 0.000 0.812 3 L CB 1.581 43.471 42.059 -0.281 0.000 1.264 3 L HN 0.264 nan 8.230 nan 0.000 0.439 4 P HA 0.181 nan 4.420 nan 0.000 0.275 4 P C -2.576 174.679 177.300 -0.075 0.000 1.228 4 P CA -1.322 61.738 63.100 -0.066 0.000 0.786 4 P CB 0.185 31.852 31.700 -0.055 0.000 0.927 5 P HA 0.348 nan 4.420 nan 0.000 0.251 5 P C -0.175 177.074 177.300 -0.085 0.000 1.718 5 P CA 0.133 63.192 63.100 -0.067 0.000 1.119 5 P CB 0.209 31.881 31.700 -0.046 0.000 1.762 6 G N 2.843 111.567 108.800 -0.127 0.000 2.495 6 G HA2 0.472 4.432 3.960 -0.000 0.000 0.294 6 G HA3 0.472 4.432 3.960 -0.000 0.000 0.294 6 G C -1.407 173.316 174.900 -0.295 0.000 1.397 6 G CA -0.824 44.179 45.100 -0.163 0.000 0.790 6 G HN 0.564 nan 8.290 nan 0.000 0.486 7 N N -2.622 115.880 118.700 -0.330 0.000 3.091 7 N HA 0.592 5.332 4.740 -0.000 0.000 0.329 7 N C -0.730 174.414 175.510 -0.610 0.000 1.430 7 N CA -0.902 51.846 53.050 -0.502 0.000 0.755 7 N CB 0.911 39.276 38.487 -0.204 0.000 1.626 7 N HN 0.412 nan 8.380 nan 0.000 0.614 8 Y N -1.395 118.932 120.300 0.045 0.000 2.660 8 Y HA 0.469 5.019 4.550 -0.000 0.000 0.254 8 Y C 1.169 177.098 175.900 0.048 0.000 1.176 8 Y CA -0.636 57.497 58.100 0.055 0.000 1.195 8 Y CB 0.205 38.703 38.460 0.064 0.000 1.190 8 Y HN 0.425 nan 8.280 nan 0.000 0.535 9 K N 1.031 121.487 120.400 0.093 0.000 2.063 9 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 9 K C 0.389 177.033 176.600 0.073 0.000 1.048 9 K CA 1.389 57.721 56.287 0.076 0.000 0.928 9 K CB 0.106 32.627 32.500 0.035 0.000 0.713 9 K HN 0.221 nan 8.250 nan 0.000 0.442 10 K N 0.199 120.639 120.400 0.067 0.000 2.340 10 K HA 0.307 4.627 4.320 -0.000 0.000 0.244 10 K C -2.648 174.001 176.600 0.081 0.000 0.973 10 K CA -2.309 54.014 56.287 0.060 0.000 0.828 10 K CB 1.772 34.294 32.500 0.037 0.000 1.226 10 K HN -0.148 nan 8.250 nan 0.000 0.437 11 P HA 0.078 nan 4.420 nan 0.000 0.271 11 P C -1.051 176.306 177.300 0.095 0.000 1.233 11 P CA -0.085 63.065 63.100 0.083 0.000 0.789 11 P CB 0.728 32.452 31.700 0.040 0.000 0.951 12 K N 0.769 121.253 120.400 0.140 0.000 2.509 12 K HA 0.536 4.856 4.320 -0.000 0.000 0.266 12 K C -0.394 176.339 176.600 0.222 0.000 0.987 12 K CA -0.920 55.461 56.287 0.157 0.000 0.868 12 K CB 1.649 34.249 32.500 0.167 0.000 1.421 12 K HN 0.416 nan 8.250 nan 0.000 0.444 13 L N 1.813 123.171 121.223 0.225 0.000 2.322 13 L HA 0.493 4.833 4.340 -0.000 0.000 0.279 13 L C -0.147 176.971 176.870 0.414 0.000 1.036 13 L CA -0.915 54.116 54.840 0.319 0.000 0.807 13 L CB 0.804 42.997 42.059 0.222 0.000 1.226 13 L HN 0.268 nan 8.230 nan 0.000 0.433 14 L N 3.640 125.149 121.223 0.477 0.000 2.297 14 L HA 0.307 4.647 4.340 -0.000 0.000 0.277 14 L C -0.841 176.399 176.870 0.616 0.000 1.040 14 L CA -0.502 54.566 54.840 0.380 0.000 0.867 14 L CB 0.543 42.553 42.059 -0.082 0.000 1.244 14 L HN 0.464 nan 8.230 nan 0.000 0.433 15 Y N 3.373 123.946 120.300 0.454 0.000 2.336 15 Y HA 0.228 4.778 4.550 -0.000 0.000 0.335 15 Y C -0.010 175.962 175.900 0.120 0.000 1.046 15 Y CA -0.327 57.907 58.100 0.223 0.000 1.198 15 Y CB 1.148 39.687 38.460 0.132 0.000 1.182 15 Y HN 0.564 nan 8.280 nan 0.000 0.502 16 C N 6.040 124.972 119.300 -0.614 0.000 2.273 16 C HA 0.287 4.747 4.460 -0.000 0.000 0.328 16 C C 1.605 176.062 174.990 -0.889 0.000 1.275 16 C CA -0.062 58.456 59.018 -0.833 0.000 1.704 16 C CB -0.203 27.071 27.740 -0.777 0.000 2.326 16 C HN 1.095 nan 8.230 nan 0.000 0.517 17 S N 3.584 118.940 115.700 -0.574 0.000 2.419 17 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 17 S C 1.918 176.333 174.600 -0.307 0.000 1.016 17 S CA 1.918 59.924 58.200 -0.323 0.000 0.974 17 S CB -0.415 62.720 63.200 -0.109 0.000 0.786 17 S HN 0.939 nan 8.310 nan 0.000 0.492 18 N N 1.191 119.679 118.700 -0.354 0.000 2.011 18 N HA -0.107 4.633 4.740 -0.000 0.000 0.199 18 N C 1.367 176.773 175.510 -0.173 0.000 1.047 18 N CA 2.181 55.082 53.050 -0.248 0.000 0.863 18 N CB -0.746 37.583 38.487 -0.263 0.000 1.056 18 N HN 0.395 nan 8.380 nan 0.000 0.427 19 G N -3.033 105.676 108.800 -0.152 0.000 3.377 19 G HA2 0.375 4.335 3.960 -0.000 0.000 0.257 19 G HA3 0.375 4.335 3.960 -0.000 0.000 0.257 19 G C 0.465 175.157 174.900 -0.348 0.000 1.038 19 G CA 0.256 45.303 45.100 -0.089 0.000 0.809 19 G HN 0.677 nan 8.290 nan 0.000 0.526 20 G N 0.402 108.914 108.800 -0.479 0.000 2.272 20 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.280 20 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.280 20 G C -0.187 174.233 174.900 -0.801 0.000 1.067 20 G CA 0.185 44.864 45.100 -0.701 0.000 0.902 20 G HN 0.726 nan 8.290 nan 0.000 0.500 21 H N -1.467 117.239 119.070 -0.607 0.000 2.529 21 H HA 0.678 5.234 4.556 -0.000 0.000 0.348 21 H C -0.106 175.002 175.328 -0.366 0.000 1.152 21 H CA -0.708 55.115 56.048 -0.375 0.000 1.202 21 H CB 0.909 30.580 29.762 -0.153 0.000 1.562 21 H HN 0.136 nan 8.280 nan 0.000 0.515 22 F N 1.578 121.674 119.950 0.243 0.000 2.404 22 F HA 0.155 4.682 4.527 -0.001 0.000 0.345 22 F C 0.097 176.079 175.800 0.304 0.000 1.110 22 F CA -0.872 57.301 58.000 0.289 0.000 1.130 22 F CB 0.602 39.763 39.000 0.269 0.000 1.129 22 F HN 0.293 nan 8.300 nan 0.000 0.500 23 L N 4.962 126.499 121.223 0.525 0.000 2.462 23 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 23 L C -0.000 177.246 176.870 0.627 0.000 1.166 23 L CA 0.393 55.492 54.840 0.432 0.000 0.880 23 L CB 0.029 42.163 42.059 0.124 0.000 1.142 23 L HN 0.719 nan 8.230 nan 0.000 0.473 24 R N 5.576 126.351 120.500 0.458 0.000 2.686 24 R HA 0.669 5.009 4.340 -0.000 0.000 0.283 24 R C -1.669 174.801 176.300 0.282 0.000 0.978 24 R CA -0.760 55.546 56.100 0.344 0.000 0.897 24 R CB 1.375 31.811 30.300 0.227 0.000 1.192 24 R HN 0.781 nan 8.270 nan 0.000 0.457 25 I N 5.849 126.485 120.570 0.111 0.000 2.478 25 I HA 0.295 4.464 4.170 -0.000 0.000 0.287 25 I C -0.950 175.101 176.117 -0.110 0.000 1.042 25 I CA -0.892 60.440 61.300 0.055 0.000 1.067 25 I CB 1.351 39.429 38.000 0.131 0.000 1.233 25 I HN 0.617 nan 8.210 nan 0.000 0.431 26 L N 8.235 129.373 121.223 -0.142 0.000 2.466 26 L HA 0.322 4.662 4.340 -0.000 0.000 0.257 26 L C -1.551 175.156 176.870 -0.272 0.000 1.189 26 L CA -1.429 53.203 54.840 -0.345 0.000 0.813 26 L CB 0.187 42.109 42.059 -0.228 0.000 1.118 26 L HN 0.431 nan 8.230 nan 0.000 0.471 27 P HA -0.182 nan 4.420 nan 0.000 0.217 27 P C 0.641 177.893 177.300 -0.079 0.000 1.148 27 P CA 1.180 64.184 63.100 -0.159 0.000 0.828 27 P CB 0.019 31.640 31.700 -0.131 0.000 0.783 28 D N -1.963 118.393 120.400 -0.075 0.000 2.349 28 D HA 0.037 4.677 4.640 -0.000 0.000 0.224 28 D C 1.418 177.722 176.300 0.007 0.000 1.029 28 D CA 0.855 54.839 54.000 -0.026 0.000 0.879 28 D CB -0.814 39.971 40.800 -0.025 0.000 0.906 28 D HN 0.247 nan 8.370 nan 0.000 0.528 29 G N -0.504 108.299 108.800 0.006 0.000 2.176 29 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.232 29 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.232 29 G C 0.340 175.284 174.900 0.073 0.000 0.986 29 G CA 0.142 45.279 45.100 0.063 0.000 0.643 29 G HN 0.421 nan 8.290 nan 0.000 0.522 30 T N 1.421 115.995 114.554 0.032 0.000 2.853 30 T HA 0.455 4.805 4.350 -0.000 0.000 0.298 30 T C 0.413 175.146 174.700 0.056 0.000 0.978 30 T CA 0.287 62.410 62.100 0.038 0.000 1.152 30 T CB 1.968 70.841 68.868 0.009 0.000 0.914 30 T HN 0.491 nan 8.240 nan 0.000 0.539 31 V N 5.484 125.446 119.914 0.079 0.000 2.459 31 V HA 0.642 4.762 4.120 -0.000 0.000 0.295 31 V C -0.088 176.050 176.094 0.074 0.000 1.029 31 V CA -0.697 61.664 62.300 0.103 0.000 0.874 31 V CB 1.716 33.606 31.823 0.111 0.000 0.985 31 V HN 1.088 nan 8.190 nan 0.000 0.438 32 D N 2.964 123.419 120.400 0.090 0.000 3.145 32 D HA 0.496 5.135 4.640 -0.000 0.000 0.345 32 D C -0.387 175.962 176.300 0.081 0.000 1.391 32 D CA -0.140 53.889 54.000 0.048 0.000 0.930 32 D CB 1.487 42.299 40.800 0.021 0.000 1.451 32 D HN 0.745 nan 8.370 nan 0.000 0.555 33 G N -1.440 107.370 108.800 0.017 0.000 2.571 33 G HA2 0.554 4.514 3.960 -0.000 0.000 0.304 33 G HA3 0.554 4.514 3.960 -0.000 0.000 0.304 33 G C -1.351 173.649 174.900 0.167 0.000 1.314 33 G CA -0.406 44.743 45.100 0.083 0.000 0.975 33 G HN 0.538 nan 8.290 nan 0.000 0.485 34 T N -0.454 114.303 114.554 0.338 0.000 2.909 34 T HA 0.441 4.791 4.350 -0.000 0.000 0.299 34 T C 0.616 175.547 174.700 0.385 0.000 1.073 34 T CA -0.706 61.611 62.100 0.362 0.000 0.999 34 T CB 1.546 70.573 68.868 0.266 0.000 1.098 34 T HN 0.404 nan 8.240 nan 0.000 0.477 35 R N 1.383 122.034 120.500 0.252 0.000 2.317 35 R HA 0.144 4.483 4.340 -0.000 0.000 0.208 35 R C -0.299 176.202 176.300 0.335 0.000 0.914 35 R CA -0.197 56.004 56.100 0.168 0.000 1.060 35 R CB 0.138 30.415 30.300 -0.037 0.000 1.015 35 R HN 0.500 nan 8.270 nan 0.000 0.498 36 D N 1.521 122.101 120.400 0.299 0.000 2.374 36 D HA 0.004 4.644 4.640 -0.000 0.000 0.240 36 D C 0.866 177.255 176.300 0.149 0.000 1.229 36 D CA -0.008 54.112 54.000 0.200 0.000 0.895 36 D CB 0.574 41.449 40.800 0.125 0.000 1.046 36 D HN -0.098 nan 8.370 nan 0.000 0.498 37 R N 2.136 122.701 120.500 0.108 0.000 2.328 37 R HA -0.086 4.254 4.340 -0.000 0.000 0.207 37 R C 1.272 177.482 176.300 -0.150 0.000 1.056 37 R CA 0.960 56.959 56.100 -0.169 0.000 1.016 37 R CB 0.140 30.381 30.300 -0.099 0.000 0.872 37 R HN 0.458 nan 8.270 nan 0.000 0.471 38 S N -0.939 114.725 115.700 -0.060 0.000 2.548 38 S HA -0.022 4.448 4.470 -0.000 0.000 0.215 38 S C 0.525 175.078 174.600 -0.078 0.000 0.976 38 S CA -0.418 57.742 58.200 -0.066 0.000 0.908 38 S CB 0.102 63.284 63.200 -0.031 0.000 0.781 38 S HN 0.182 nan 8.310 nan 0.000 0.519 39 D N 1.585 121.948 120.400 -0.061 0.000 2.506 39 D HA -0.015 4.625 4.640 -0.000 0.000 0.234 39 D C 0.344 176.556 176.300 -0.147 0.000 1.143 39 D CA 0.358 54.325 54.000 -0.056 0.000 0.871 39 D CB 0.715 41.527 40.800 0.020 0.000 1.190 39 D HN 0.238 nan 8.370 nan 0.000 0.459 40 Q N 1.941 121.595 119.800 -0.243 0.000 2.280 40 Q HA -0.002 4.338 4.340 -0.000 0.000 0.201 40 Q C -0.008 175.613 176.000 -0.631 0.000 0.890 40 Q CA 0.374 55.921 55.803 -0.427 0.000 0.947 40 Q CB 0.132 28.578 28.738 -0.488 0.000 1.081 40 Q HN 0.521 nan 8.270 nan 0.000 0.502 41 H N -0.234 118.751 119.070 -0.142 0.000 2.505 41 H HA 0.248 4.804 4.556 -0.000 0.000 0.260 41 H C 1.060 176.227 175.328 -0.268 0.000 1.168 41 H CA -0.060 55.861 56.048 -0.212 0.000 0.945 41 H CB 0.174 29.849 29.762 -0.145 0.000 1.800 41 H HN 0.137 nan 8.280 nan 0.000 0.586 42 I N -2.813 117.640 120.570 -0.196 0.000 4.147 42 I HA 0.299 4.468 4.170 -0.000 0.000 0.329 42 I C -0.503 175.462 176.117 -0.254 0.000 1.424 42 I CA -0.520 60.706 61.300 -0.124 0.000 1.127 42 I CB 0.501 38.527 38.000 0.042 0.000 1.128 42 I HN -0.113 nan 8.210 nan 0.000 0.417 43 Q N 1.529 121.092 119.800 -0.394 0.000 2.279 43 Q HA 0.455 4.795 4.340 -0.000 0.000 0.256 43 Q C -1.765 173.975 176.000 -0.434 0.000 0.937 43 Q CA 0.530 56.169 55.803 -0.273 0.000 0.933 43 Q CB 0.886 29.506 28.738 -0.197 0.000 1.189 43 Q HN 0.365 nan 8.270 nan 0.000 0.417 44 W N 1.035 122.315 121.300 -0.032 0.000 2.819 44 W HA 0.500 5.159 4.660 -0.001 0.000 0.337 44 W C -0.418 176.084 176.519 -0.029 0.000 1.077 44 W CA -0.907 56.409 57.345 -0.050 0.000 1.226 44 W CB 1.637 31.051 29.460 -0.076 0.000 1.419 44 W HN 0.341 nan 8.180 nan 0.000 0.502 45 Q N 2.171 122.098 119.800 0.211 0.000 2.333 45 Q HA 0.610 4.949 4.340 -0.000 0.000 0.268 45 Q C -1.705 174.385 176.000 0.150 0.000 1.007 45 Q CA -0.451 55.438 55.803 0.143 0.000 0.810 45 Q CB 1.207 29.986 28.738 0.069 0.000 1.264 45 Q HN 0.471 nan 8.270 nan 0.000 0.452 46 L N 2.314 123.637 121.223 0.166 0.000 2.344 46 L HA 0.784 5.124 4.340 -0.000 0.000 0.272 46 L C -0.378 176.476 176.870 -0.028 0.000 1.035 46 L CA -0.004 54.894 54.840 0.097 0.000 0.807 46 L CB 2.006 44.171 42.059 0.177 0.000 1.237 46 L HN 0.881 nan 8.230 nan 0.000 0.442 47 S N 0.423 115.997 115.700 -0.210 0.000 2.556 47 S HA 0.922 5.392 4.470 -0.000 0.000 0.271 47 S C -1.000 173.313 174.600 -0.479 0.000 1.135 47 S CA -0.771 57.248 58.200 -0.302 0.000 0.858 47 S CB 1.683 64.899 63.200 0.027 0.000 1.114 47 S HN 0.783 nan 8.310 nan 0.000 0.468 48 A N 1.205 123.731 122.820 -0.490 0.000 2.292 48 A HA 0.713 5.032 4.320 -0.000 0.000 0.319 48 A C 0.723 178.201 177.584 -0.177 0.000 1.206 48 A CA -0.599 51.236 52.037 -0.336 0.000 0.835 48 A CB 0.535 19.422 19.000 -0.189 0.000 1.164 48 A HN 0.845 nan 8.150 nan 0.000 0.505 49 E N 0.930 120.996 120.200 -0.223 0.000 2.166 49 E HA 0.122 4.472 4.350 -0.000 0.000 0.192 49 E C 0.010 176.555 176.600 -0.091 0.000 0.967 49 E CA 0.917 57.205 56.400 -0.186 0.000 0.840 49 E CB 0.408 29.902 29.700 -0.343 0.000 0.795 49 E HN 0.569 nan 8.360 nan 0.000 0.470 50 S N -0.445 115.212 115.700 -0.071 0.000 2.618 50 S HA 0.333 4.803 4.470 -0.000 0.000 0.277 50 S C -0.536 174.091 174.600 0.045 0.000 1.138 50 S CA -0.759 57.439 58.200 -0.004 0.000 0.844 50 S CB 2.513 65.710 63.200 -0.005 0.000 1.127 50 S HN -0.108 nan 8.310 nan 0.000 0.474 51 V N 2.287 122.265 119.914 0.107 0.000 2.584 51 V HA 0.322 4.442 4.120 -0.000 0.000 0.303 51 V C 1.540 177.744 176.094 0.183 0.000 1.035 51 V CA 1.591 63.990 62.300 0.165 0.000 1.172 51 V CB -0.336 31.634 31.823 0.244 0.000 0.896 51 V HN 1.402 nan 8.190 nan 0.000 0.486 52 G N 3.752 112.610 108.800 0.097 0.000 2.179 52 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.260 52 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.260 52 G C 0.032 174.974 174.900 0.069 0.000 0.977 52 G CA 0.300 45.422 45.100 0.037 0.000 0.641 52 G HN 0.699 nan 8.290 nan 0.000 0.533 53 E N 0.002 120.225 120.200 0.039 0.000 2.145 53 E HA 0.555 4.905 4.350 -0.000 0.000 0.270 53 E C 0.063 176.602 176.600 -0.103 0.000 0.906 53 E CA -0.390 55.997 56.400 -0.020 0.000 0.761 53 E CB 2.407 32.066 29.700 -0.069 0.000 1.116 53 E HN 0.738 nan 8.360 nan 0.000 0.408 54 V N 0.488 120.368 119.914 -0.058 0.000 3.040 54 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 54 V C -1.318 174.771 176.094 -0.009 0.000 1.115 54 V CA -0.852 61.381 62.300 -0.112 0.000 0.998 54 V CB 1.271 33.077 31.823 -0.028 0.000 1.042 54 V HN 0.463 nan 8.190 nan 0.000 0.433 55 Y N 1.913 122.240 120.300 0.046 0.000 2.420 55 Y HA 0.758 5.308 4.550 -0.001 0.000 0.334 55 Y C 0.214 176.172 175.900 0.097 0.000 1.094 55 Y CA -1.654 56.540 58.100 0.156 0.000 1.126 55 Y CB 1.858 40.459 38.460 0.233 0.000 1.217 55 Y HN 0.582 nan 8.280 nan 0.000 0.462 56 I N 3.576 124.319 120.570 0.288 0.000 2.466 56 I HA 0.304 4.474 4.170 -0.000 0.000 0.279 56 I C -0.595 175.650 176.117 0.212 0.000 1.033 56 I CA -0.698 60.631 61.300 0.049 0.000 1.123 56 I CB 1.203 38.970 38.000 -0.387 0.000 1.237 56 I HN 0.381 nan 8.210 nan 0.000 0.460 57 K N 4.438 124.972 120.400 0.223 0.000 2.221 57 K HA 0.425 4.744 4.320 -0.000 0.000 0.258 57 K C -0.202 176.471 176.600 0.120 0.000 0.944 57 K CA -0.388 55.940 56.287 0.069 0.000 0.823 57 K CB 1.991 34.293 32.500 -0.330 0.000 1.113 57 K HN 0.500 nan 8.250 nan 0.000 0.431 58 S N 2.301 117.936 115.700 -0.108 0.000 2.488 58 S HA -0.008 4.462 4.470 -0.000 0.000 0.278 58 S C 1.219 175.647 174.600 -0.287 0.000 1.259 58 S CA 0.010 57.923 58.200 -0.479 0.000 1.061 58 S CB 0.553 63.434 63.200 -0.532 0.000 0.910 58 S HN 0.737 nan 8.310 nan 0.000 0.491 59 T N 2.179 116.574 114.554 -0.265 0.000 2.951 59 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 59 T C 1.456 176.059 174.700 -0.161 0.000 1.073 59 T CA 1.093 63.090 62.100 -0.170 0.000 1.134 59 T CB -0.313 68.477 68.868 -0.130 0.000 0.884 59 T HN 0.644 nan 8.240 nan 0.000 0.479 60 E N 2.120 122.204 120.200 -0.193 0.000 2.028 60 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 60 E C 2.341 178.894 176.600 -0.078 0.000 0.984 60 E CA 1.948 58.267 56.400 -0.135 0.000 0.800 60 E CB -0.576 29.033 29.700 -0.151 0.000 0.758 60 E HN 0.713 nan 8.360 nan 0.000 0.448 61 T N -3.975 110.526 114.554 -0.089 0.000 3.044 61 T HA 0.293 4.643 4.350 -0.000 0.000 0.250 61 T C 1.577 176.222 174.700 -0.092 0.000 1.081 61 T CA 0.662 62.722 62.100 -0.067 0.000 1.040 61 T CB 0.238 69.065 68.868 -0.069 0.000 0.962 61 T HN 0.347 nan 8.240 nan 0.000 0.506 62 G N 1.207 109.922 108.800 -0.141 0.000 2.184 62 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 62 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 62 G C -0.052 174.716 174.900 -0.220 0.000 0.975 62 G CA 0.294 45.290 45.100 -0.172 0.000 0.642 62 G HN 0.694 nan 8.290 nan 0.000 0.536 63 Q N -0.667 119.045 119.800 -0.146 0.000 2.354 63 Q HA 0.517 4.857 4.340 -0.000 0.000 0.244 63 Q C -0.511 175.433 176.000 -0.093 0.000 0.969 63 Q CA -0.254 55.511 55.803 -0.062 0.000 0.885 63 Q CB 0.596 29.342 28.738 0.013 0.000 1.241 63 Q HN 0.425 nan 8.270 nan 0.000 0.461 64 Y N 0.916 121.226 120.300 0.016 0.000 2.320 64 Y HA 0.230 4.780 4.550 -0.000 0.000 0.334 64 Y C -0.008 175.916 175.900 0.040 0.000 1.055 64 Y CA -0.822 57.296 58.100 0.031 0.000 1.143 64 Y CB 0.693 39.108 38.460 -0.075 0.000 1.193 64 Y HN 0.499 nan 8.280 nan 0.000 0.477 65 L N 3.488 124.861 121.223 0.249 0.000 2.453 65 L HA 0.569 4.908 4.340 -0.000 0.000 0.272 65 L C -0.192 176.766 176.870 0.145 0.000 1.182 65 L CA 0.349 55.245 54.840 0.094 0.000 0.858 65 L CB -0.095 41.839 42.059 -0.207 0.000 1.120 65 L HN 0.752 nan 8.230 nan 0.000 0.474 66 A N 6.004 128.788 122.820 -0.060 0.000 2.609 66 A HA 0.698 5.017 4.320 -0.000 0.000 0.291 66 A C -1.258 176.333 177.584 0.011 0.000 1.096 66 A CA -0.683 51.301 52.037 -0.088 0.000 0.684 66 A CB 1.335 19.995 19.000 -0.567 0.000 1.282 66 A HN 0.773 nan 8.150 nan 0.000 0.412 67 M N 2.200 121.935 119.600 0.224 0.000 2.253 67 M HA 0.450 4.929 4.480 -0.000 0.000 0.314 67 M C -0.909 175.669 176.300 0.462 0.000 1.019 67 M CA -0.587 54.929 55.300 0.361 0.000 0.932 67 M CB 1.205 34.042 32.600 0.395 0.000 1.606 67 M HN 0.953 nan 8.290 nan 0.000 0.430 68 D N 1.967 122.658 120.400 0.485 0.000 2.433 68 D HA 0.073 4.712 4.640 -0.000 0.000 0.255 68 D C 0.745 177.220 176.300 0.291 0.000 1.226 68 D CA -0.276 53.934 54.000 0.350 0.000 1.015 68 D CB 0.371 41.229 40.800 0.097 0.000 1.091 68 D HN 0.596 nan 8.370 nan 0.000 0.527 69 T N -1.642 113.057 114.554 0.241 0.000 2.946 69 T HA -0.134 4.216 4.350 -0.000 0.000 0.271 69 T C 0.521 175.356 174.700 0.225 0.000 1.104 69 T CA 1.190 63.448 62.100 0.263 0.000 1.114 69 T CB -0.436 68.544 68.868 0.187 0.000 0.867 69 T HN 0.335 nan 8.240 nan 0.000 0.513 70 D N -0.411 120.058 120.400 0.116 0.000 2.363 70 D HA 0.266 4.906 4.640 -0.000 0.000 0.214 70 D C 1.394 177.570 176.300 -0.207 0.000 1.093 70 D CA 0.645 54.654 54.000 0.014 0.000 0.837 70 D CB 0.312 41.106 40.800 -0.010 0.000 0.948 70 D HN 0.522 nan 8.370 nan 0.000 0.507 71 G N 1.151 109.822 108.800 -0.215 0.000 2.143 71 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 71 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 71 G C 0.237 175.028 174.900 -0.182 0.000 0.981 71 G CA -0.188 44.609 45.100 -0.505 0.000 0.665 71 G HN 0.310 nan 8.290 nan 0.000 0.528 72 L N 0.640 121.850 121.223 -0.022 0.000 2.292 72 L HA 0.559 4.898 4.340 -0.000 0.000 0.284 72 L C 1.078 178.058 176.870 0.184 0.000 1.065 72 L CA -0.932 53.936 54.840 0.047 0.000 0.806 72 L CB 1.209 43.292 42.059 0.040 0.000 1.175 72 L HN 0.033 nan 8.230 nan 0.000 0.431 73 L N 3.938 125.251 121.223 0.151 0.000 2.397 73 L HA 0.329 4.668 4.340 -0.000 0.000 0.271 73 L C -0.472 176.554 176.870 0.259 0.000 1.148 73 L CA -0.153 54.796 54.840 0.181 0.000 0.825 73 L CB 0.496 42.606 42.059 0.085 0.000 1.117 73 L HN 0.511 nan 8.230 nan 0.000 0.456 74 Y N 0.277 120.645 120.300 0.113 0.000 2.705 74 Y HA 0.768 5.318 4.550 -0.000 0.000 0.332 74 Y C -0.342 175.640 175.900 0.135 0.000 1.221 74 Y CA -1.514 56.648 58.100 0.102 0.000 1.059 74 Y CB 1.213 39.723 38.460 0.083 0.000 1.298 74 Y HN 0.441 nan 8.280 nan 0.000 0.459 75 G N 0.832 109.731 108.800 0.165 0.000 2.335 75 G HA2 0.463 4.422 3.960 -0.000 0.000 0.316 75 G HA3 0.463 4.422 3.960 -0.000 0.000 0.316 75 G C -1.317 173.677 174.900 0.156 0.000 1.129 75 G CA -0.647 44.500 45.100 0.080 0.000 0.899 75 G HN 0.682 nan 8.290 nan 0.000 0.448 76 S N 1.210 116.949 115.700 0.066 0.000 2.451 76 S HA 0.244 4.714 4.470 -0.000 0.000 0.301 76 S C 1.134 175.859 174.600 0.209 0.000 1.116 76 S CA -0.700 57.611 58.200 0.185 0.000 1.093 76 S CB 1.377 64.643 63.200 0.110 0.000 1.017 76 S HN 0.551 nan 8.310 nan 0.000 0.482 77 Q N 1.920 121.823 119.800 0.171 0.000 2.167 77 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 77 Q C 0.856 176.969 176.000 0.188 0.000 0.970 77 Q CA 0.989 56.882 55.803 0.150 0.000 0.855 77 Q CB -0.337 28.458 28.738 0.094 0.000 0.911 77 Q HN 0.865 nan 8.270 nan 0.000 0.438 78 T N -1.182 113.433 114.554 0.102 0.000 2.893 78 T HA 0.494 4.844 4.350 -0.000 0.000 0.291 78 T C -2.857 171.655 174.700 -0.314 0.000 1.028 78 T CA -2.267 59.815 62.100 -0.030 0.000 0.995 78 T CB 2.717 71.570 68.868 -0.025 0.000 1.051 78 T HN -0.172 nan 8.240 nan 0.000 0.470 79 P HA 0.253 nan 4.420 nan 0.000 0.271 79 P C -1.066 176.014 177.300 -0.367 0.000 1.220 79 P CA -0.135 62.386 63.100 -0.965 0.000 0.768 79 P CB 0.461 31.322 31.700 -1.398 0.000 0.848 80 N N 1.290 119.862 118.700 -0.213 0.000 3.102 80 N HA 0.149 4.889 4.740 -0.000 0.000 0.299 80 N C 0.911 176.409 175.510 -0.020 0.000 1.482 80 N CA -0.761 52.248 53.050 -0.068 0.000 0.785 80 N CB 0.182 38.656 38.487 -0.021 0.000 1.680 80 N HN 0.187 nan 8.380 nan 0.000 0.594 81 E N -0.062 120.125 120.200 -0.022 0.000 2.265 81 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 81 E C 0.228 176.779 176.600 -0.081 0.000 0.996 81 E CA 1.443 57.812 56.400 -0.050 0.000 0.832 81 E CB -0.559 29.101 29.700 -0.066 0.000 0.756 81 E HN 0.830 nan 8.360 nan 0.000 0.491 82 E N -0.310 119.870 120.200 -0.033 0.000 2.481 82 E HA 0.033 4.382 4.350 -0.000 0.000 0.195 82 E C 1.137 177.646 176.600 -0.151 0.000 1.047 82 E CA 0.476 56.857 56.400 -0.032 0.000 0.867 82 E CB -0.044 29.752 29.700 0.160 0.000 0.858 82 E HN 0.294 nan 8.360 nan 0.000 0.513 83 C N 0.716 119.956 119.300 -0.099 0.000 2.791 83 C HA 0.237 4.697 4.460 -0.000 0.000 0.270 83 C C 0.935 175.936 174.990 0.018 0.000 1.257 83 C CA -0.469 58.552 59.018 0.005 0.000 1.699 83 C CB -0.711 27.050 27.740 0.036 0.000 1.904 83 C HN 0.254 nan 8.230 nan 0.000 0.603 84 L N 1.173 122.262 121.223 -0.224 0.000 2.276 84 L HA 0.476 4.816 4.340 -0.000 0.000 0.286 84 L C -0.715 175.858 176.870 -0.494 0.000 1.061 84 L CA 0.102 54.796 54.840 -0.245 0.000 0.807 84 L CB 0.653 42.579 42.059 -0.221 0.000 1.177 84 L HN 0.141 nan 8.230 nan 0.000 0.429 85 F N 2.972 122.923 119.950 0.002 0.000 2.546 85 F HA 0.472 4.999 4.527 -0.000 0.000 0.320 85 F C -0.166 175.665 175.800 0.053 0.000 1.076 85 F CA -0.746 57.283 58.000 0.049 0.000 0.928 85 F CB 1.669 40.731 39.000 0.104 0.000 1.189 85 F HN 0.143 nan 8.300 nan 0.000 0.465 86 L N 2.355 123.711 121.223 0.222 0.000 2.268 86 L HA 0.314 4.654 4.340 -0.000 0.000 0.289 86 L C 0.074 177.024 176.870 0.132 0.000 1.064 86 L CA -0.263 54.657 54.840 0.133 0.000 0.824 86 L CB 0.659 42.764 42.059 0.077 0.000 1.202 86 L HN 0.644 nan 8.230 nan 0.000 0.433 87 E N 5.276 125.545 120.200 0.114 0.000 2.194 87 E HA 0.298 4.647 4.350 -0.000 0.000 0.284 87 E C -0.760 175.793 176.600 -0.078 0.000 1.035 87 E CA -0.598 55.793 56.400 -0.016 0.000 0.836 87 E CB 0.696 30.488 29.700 0.152 0.000 1.070 87 E HN 0.449 nan 8.360 nan 0.000 0.401 88 R N 3.127 123.548 120.500 -0.131 0.000 2.808 88 R HA 0.378 4.718 4.340 -0.000 0.000 0.272 88 R C -0.776 175.496 176.300 -0.046 0.000 0.995 88 R CA -1.105 54.956 56.100 -0.065 0.000 0.917 88 R CB 0.999 31.318 30.300 0.033 0.000 1.217 88 R HN 0.530 nan 8.270 nan 0.000 0.471 89 L N 1.081 122.293 121.223 -0.018 0.000 2.436 89 L HA 0.361 4.700 4.340 -0.000 0.000 0.265 89 L C -0.328 176.595 176.870 0.087 0.000 1.168 89 L CA 0.354 55.205 54.840 0.019 0.000 0.815 89 L CB 0.630 42.693 42.059 0.006 0.000 1.109 89 L HN 0.607 nan 8.230 nan 0.000 0.462 90 E N 1.642 121.924 120.200 0.136 0.000 2.343 90 E HA 0.302 4.652 4.350 -0.000 0.000 0.278 90 E C -0.974 175.765 176.600 0.232 0.000 0.910 90 E CA -0.315 56.197 56.400 0.186 0.000 0.757 90 E CB 1.135 30.957 29.700 0.204 0.000 1.218 90 E HN 0.586 nan 8.360 nan 0.000 0.435 91 E N 2.660 122.972 120.200 0.187 0.000 2.403 91 E HA -0.330 4.020 4.350 -0.000 0.000 0.241 91 E C -0.643 176.056 176.600 0.166 0.000 1.201 91 E CA 0.788 57.300 56.400 0.186 0.000 0.721 91 E CB -1.614 28.249 29.700 0.271 0.000 1.245 91 E HN 0.766 nan 8.360 nan 0.000 0.392 92 N N -1.949 116.822 118.700 0.119 0.000 2.678 92 N HA -0.292 4.448 4.740 -0.000 0.000 0.249 92 N C 0.380 175.958 175.510 0.113 0.000 1.119 92 N CA 1.744 54.845 53.050 0.085 0.000 0.718 92 N CB -0.795 37.724 38.487 0.054 0.000 1.060 92 N HN 0.680 nan 8.380 nan 0.000 0.552 93 H N -2.815 116.232 119.070 -0.039 0.000 2.129 93 H HA 0.241 4.797 4.556 -0.000 0.000 0.165 93 H C -0.308 174.896 175.328 -0.205 0.000 0.928 93 H CA 0.141 56.070 56.048 -0.198 0.000 0.904 93 H CB 0.312 29.823 29.762 -0.420 0.000 0.940 93 H HN 0.165 nan 8.280 nan 0.000 0.394 94 Y N 0.842 121.150 120.300 0.013 0.000 2.340 94 Y HA 0.402 4.952 4.550 -0.001 0.000 0.327 94 Y C 0.126 176.009 175.900 -0.028 0.000 1.321 94 Y CA -0.757 57.318 58.100 -0.042 0.000 1.433 94 Y CB 0.476 38.959 38.460 0.039 0.000 1.373 94 Y HN 0.161 nan 8.280 nan 0.000 0.538 95 N N -0.243 118.561 118.700 0.174 0.000 2.362 95 N HA 0.457 5.197 4.740 -0.000 0.000 0.298 95 N C -0.969 174.491 175.510 -0.084 0.000 1.048 95 N CA -0.716 52.318 53.050 -0.028 0.000 0.858 95 N CB 1.680 40.124 38.487 -0.073 0.000 1.218 95 N HN 0.645 nan 8.380 nan 0.000 0.488 96 T N -1.643 112.758 114.554 -0.255 0.000 2.924 96 T HA 0.643 4.993 4.350 -0.000 0.000 0.291 96 T C -1.213 173.193 174.700 -0.490 0.000 1.045 96 T CA -0.614 61.415 62.100 -0.118 0.000 1.015 96 T CB 0.933 69.912 68.868 0.185 0.000 1.103 96 T HN 0.275 nan 8.240 nan 0.000 0.496 97 Y N 0.453 120.880 120.300 0.212 0.000 2.327 97 Y HA 0.574 5.124 4.550 -0.001 0.000 0.325 97 Y C -0.183 175.845 175.900 0.213 0.000 0.999 97 Y CA -1.218 56.948 58.100 0.109 0.000 1.195 97 Y CB 1.208 39.543 38.460 -0.209 0.000 1.132 97 Y HN 0.580 nan 8.280 nan 0.000 0.455 98 I N 2.120 122.834 120.570 0.240 0.000 2.392 98 I HA 0.235 4.404 4.170 -0.000 0.000 0.295 98 I C 0.395 176.641 176.117 0.214 0.000 0.985 98 I CA -0.862 60.457 61.300 0.033 0.000 1.221 98 I CB 1.729 39.561 38.000 -0.280 0.000 1.366 98 I HN 0.536 nan 8.210 nan 0.000 0.467 99 S N 5.687 121.511 115.700 0.208 0.000 2.546 99 S HA -0.034 4.436 4.470 -0.000 0.000 0.290 99 S C 1.207 175.737 174.600 -0.117 0.000 1.262 99 S CA -0.037 58.161 58.200 -0.004 0.000 1.083 99 S CB 0.331 63.654 63.200 0.205 0.000 0.859 99 S HN 0.756 nan 8.310 nan 0.000 0.495 100 K N 4.152 124.415 120.400 -0.229 0.000 2.026 100 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 100 K C 2.030 178.504 176.600 -0.211 0.000 1.048 100 K CA 1.642 57.824 56.287 -0.176 0.000 0.929 100 K CB -0.253 32.141 32.500 -0.177 0.000 0.713 100 K HN 0.599 nan 8.250 nan 0.000 0.439 101 K N 0.345 120.584 120.400 -0.269 0.000 2.113 101 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 101 K C 0.760 176.986 176.600 -0.624 0.000 1.047 101 K CA 1.656 57.697 56.287 -0.410 0.000 0.928 101 K CB -0.038 32.205 32.500 -0.428 0.000 0.716 101 K HN 0.381 nan 8.250 nan 0.000 0.446 102 H N -1.144 117.760 119.070 -0.276 0.000 2.467 102 H HA 0.354 4.910 4.556 -0.000 0.000 0.275 102 H C 0.922 176.012 175.328 -0.396 0.000 1.131 102 H CA 0.392 56.150 56.048 -0.484 0.000 0.989 102 H CB 0.642 29.891 29.762 -0.855 0.000 1.696 102 H HN 0.270 nan 8.280 nan 0.000 0.574 103 A N 1.622 124.322 122.820 -0.200 0.000 1.940 103 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 103 A C 2.346 179.847 177.584 -0.139 0.000 1.176 103 A CA 1.717 53.662 52.037 -0.153 0.000 0.631 103 A CB -0.039 18.893 19.000 -0.113 0.000 0.814 103 A HN 0.421 nan 8.150 nan 0.000 0.446 104 E N 0.919 121.030 120.200 -0.148 0.000 2.265 104 E HA -0.188 4.161 4.350 -0.000 0.000 0.196 104 E C 1.095 177.639 176.600 -0.094 0.000 0.996 104 E CA 1.559 57.898 56.400 -0.102 0.000 0.832 104 E CB -0.422 29.215 29.700 -0.104 0.000 0.756 104 E HN 0.670 nan 8.360 nan 0.000 0.491 105 K N 0.418 120.704 120.400 -0.190 0.000 2.387 105 K HA 0.104 4.424 4.320 -0.000 0.000 0.198 105 K C -0.330 176.297 176.600 0.046 0.000 1.022 105 K CA 0.001 56.205 56.287 -0.139 0.000 1.128 105 K CB 0.084 32.316 32.500 -0.445 0.000 0.853 105 K HN -0.060 nan 8.250 nan 0.000 0.523 106 N N 0.735 119.421 118.700 -0.024 0.000 2.714 106 N HA -0.165 4.575 4.740 -0.000 0.000 0.253 106 N C -1.585 173.991 175.510 0.110 0.000 1.024 106 N CA 0.785 53.794 53.050 -0.069 0.000 0.726 106 N CB -1.180 37.389 38.487 0.136 0.000 0.908 106 N HN 0.248 nan 8.380 nan 0.000 0.542 107 W N 0.642 121.851 121.300 -0.152 0.000 2.331 107 W HA 0.504 5.164 4.660 -0.000 0.000 0.306 107 W C 0.483 176.976 176.519 -0.043 0.000 1.162 107 W CA -0.518 56.826 57.345 -0.001 0.000 1.232 107 W CB -0.192 29.284 29.460 0.027 0.000 1.235 107 W HN -0.008 nan 8.180 nan 0.000 0.479 108 F N 1.111 121.184 119.950 0.205 0.000 2.557 108 F HA 0.538 5.065 4.527 -0.000 0.000 0.336 108 F C 0.291 176.175 175.800 0.140 0.000 1.058 108 F CA -1.495 56.598 58.000 0.155 0.000 0.988 108 F CB 0.399 39.425 39.000 0.043 0.000 1.275 108 F HN -0.280 nan 8.300 nan 0.000 0.488 109 V N 1.104 121.235 119.914 0.362 0.000 2.530 109 V HA 0.688 4.807 4.120 -0.000 0.000 0.282 109 V C 0.282 176.551 176.094 0.291 0.000 1.048 109 V CA -0.034 62.359 62.300 0.154 0.000 0.997 109 V CB 0.636 32.360 31.823 -0.165 0.000 0.987 109 V HN 0.882 nan 8.190 nan 0.000 0.477 110 G N 4.405 113.325 108.800 0.201 0.000 2.720 110 G HA2 0.645 4.605 3.960 -0.000 0.000 0.295 110 G HA3 0.645 4.605 3.960 -0.000 0.000 0.295 110 G C -1.805 173.128 174.900 0.054 0.000 1.437 110 G CA -0.686 44.504 45.100 0.150 0.000 0.886 110 G HN 0.570 nan 8.290 nan 0.000 0.509 111 L N 1.257 122.449 121.223 -0.052 0.000 2.356 111 L HA 0.479 4.819 4.340 -0.000 0.000 0.277 111 L C 0.344 177.113 176.870 -0.169 0.000 0.996 111 L CA -0.895 53.882 54.840 -0.106 0.000 0.822 111 L CB 2.282 44.280 42.059 -0.102 0.000 1.256 111 L HN 0.430 nan 8.230 nan 0.000 0.413 112 K N 1.613 121.917 120.400 -0.159 0.000 2.120 112 K HA 0.199 4.518 4.320 -0.000 0.000 0.245 112 K C 0.729 177.248 176.600 -0.135 0.000 1.024 112 K CA -0.436 55.766 56.287 -0.142 0.000 0.906 112 K CB 0.918 33.348 32.500 -0.117 0.000 1.051 112 K HN 0.407 nan 8.250 nan 0.000 0.491 113 K N 0.962 121.316 120.400 -0.078 0.000 2.280 113 K HA -0.143 4.176 4.320 -0.000 0.000 0.202 113 K C 1.096 177.734 176.600 0.064 0.000 1.047 113 K CA 1.382 57.672 56.287 0.003 0.000 0.942 113 K CB -0.152 32.339 32.500 -0.015 0.000 0.739 113 K HN 0.501 nan 8.250 nan 0.000 0.457 114 N N -0.185 118.489 118.700 -0.043 0.000 2.370 114 N HA 0.009 4.748 4.740 -0.000 0.000 0.198 114 N C 0.885 176.285 175.510 -0.184 0.000 1.156 114 N CA 0.803 53.828 53.050 -0.042 0.000 0.839 114 N CB 0.500 38.964 38.487 -0.039 0.000 0.989 114 N HN 0.207 nan 8.380 nan 0.000 0.468 115 G N -0.400 108.084 108.800 -0.526 0.000 2.179 115 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.260 115 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.260 115 G C 0.057 174.744 174.900 -0.355 0.000 0.977 115 G CA 0.540 45.126 45.100 -0.857 0.000 0.641 115 G HN 0.882 nan 8.290 nan 0.000 0.533 116 S N -0.807 114.765 115.700 -0.214 0.000 2.610 116 S HA 0.630 5.100 4.470 -0.000 0.000 0.273 116 S C 0.652 175.189 174.600 -0.104 0.000 1.274 116 S CA -0.240 57.888 58.200 -0.120 0.000 1.023 116 S CB 1.852 65.002 63.200 -0.083 0.000 0.962 116 S HN 0.768 nan 8.310 nan 0.000 0.523 117 C N 2.722 121.987 119.300 -0.060 0.000 2.644 117 C HA 0.373 4.833 4.460 -0.000 0.000 0.417 117 C C 1.031 175.989 174.990 -0.053 0.000 1.304 117 C CA -0.496 58.499 59.018 -0.038 0.000 2.035 117 C CB -0.485 27.251 27.740 -0.007 0.000 2.673 117 C HN 0.830 nan 8.230 nan 0.000 0.602 118 K N 1.545 121.912 120.400 -0.056 0.000 2.144 118 K HA 0.356 4.676 4.320 -0.000 0.000 0.270 118 K C 0.194 176.736 176.600 -0.097 0.000 1.005 118 K CA -0.353 55.884 56.287 -0.083 0.000 0.932 118 K CB 0.806 33.246 32.500 -0.100 0.000 1.021 118 K HN 0.591 nan 8.250 nan 0.000 0.462 119 R N 0.708 121.123 120.500 -0.142 0.000 2.441 119 R HA 0.049 4.388 4.340 -0.000 0.000 0.284 119 R C 1.324 177.414 176.300 -0.351 0.000 1.070 119 R CA 0.238 56.205 56.100 -0.222 0.000 1.047 119 R CB 0.745 30.910 30.300 -0.225 0.000 1.016 119 R HN 0.902 nan 8.270 nan 0.000 0.477 120 G N 4.577 113.042 108.800 -0.559 0.000 2.649 120 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 120 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 120 G C -1.060 173.230 174.900 -1.017 0.000 1.189 120 G CA 0.630 45.200 45.100 -0.883 0.000 0.777 120 G HN 0.584 nan 8.290 nan 0.000 0.602 121 P HA -0.027 nan 4.420 nan 0.000 0.225 121 P C 1.644 178.873 177.300 -0.118 0.000 1.148 121 P CA 0.734 63.590 63.100 -0.406 0.000 0.779 121 P CB 0.119 31.676 31.700 -0.239 0.000 0.780 122 R N -0.867 119.529 120.500 -0.174 0.000 2.297 122 R HA 0.123 4.463 4.340 -0.000 0.000 0.197 122 R C 1.022 177.237 176.300 -0.143 0.000 0.943 122 R CA 0.535 56.584 56.100 -0.084 0.000 1.038 122 R CB -1.359 28.876 30.300 -0.109 0.000 0.957 122 R HN 0.303 nan 8.270 nan 0.000 0.484 123 T N -0.208 114.269 114.554 -0.128 0.000 2.934 123 T HA 0.518 4.867 4.350 -0.000 0.000 0.283 123 T C 0.087 174.723 174.700 -0.106 0.000 1.005 123 T CA -0.587 61.382 62.100 -0.218 0.000 1.041 123 T CB 1.691 70.566 68.868 0.012 0.000 1.042 123 T HN 0.430 nan 8.240 nan 0.000 0.505 124 H N -1.335 117.713 119.070 -0.037 0.000 2.969 124 H HA 0.197 4.753 4.556 -0.000 0.000 0.304 124 H C -1.648 173.549 175.328 -0.217 0.000 1.400 124 H CA -1.013 55.062 56.048 0.044 0.000 1.182 124 H CB -0.143 29.695 29.762 0.126 0.000 1.865 124 H HN 0.548 nan 8.280 nan 0.000 0.512 125 Y N 0.489 120.912 120.300 0.204 0.000 2.702 125 Y HA 0.256 4.806 4.550 -0.001 0.000 0.336 125 Y C 1.822 177.753 175.900 0.053 0.000 1.235 125 Y CA 2.737 60.865 58.100 0.047 0.000 1.492 125 Y CB 0.321 38.889 38.460 0.179 0.000 1.308 125 Y HN 1.055 nan 8.280 nan 0.000 0.589 126 G N 1.419 110.313 108.800 0.156 0.000 2.213 126 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.226 126 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.226 126 G C 0.022 174.919 174.900 -0.004 0.000 0.992 126 G CA -0.228 44.926 45.100 0.089 0.000 0.632 126 G HN 0.551 nan 8.290 nan 0.000 0.511 127 Q N 0.003 119.738 119.800 -0.108 0.000 2.260 127 Q HA 0.538 4.878 4.340 -0.000 0.000 0.242 127 Q C 0.828 176.683 176.000 -0.241 0.000 0.932 127 Q CA -0.714 54.977 55.803 -0.186 0.000 0.891 127 Q CB 0.954 29.503 28.738 -0.316 0.000 1.222 127 Q HN 0.024 nan 8.270 nan 0.000 0.453 128 K N 0.776 121.038 120.400 -0.230 0.000 2.305 128 K HA 0.017 4.337 4.320 -0.000 0.000 0.199 128 K C 1.651 178.038 176.600 -0.356 0.000 1.047 128 K CA 0.746 56.856 56.287 -0.294 0.000 0.976 128 K CB -0.214 32.145 32.500 -0.235 0.000 0.765 128 K HN 0.668 nan 8.250 nan 0.000 0.474 129 A N 2.110 124.743 122.820 -0.311 0.000 2.024 129 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 129 A C 2.033 179.400 177.584 -0.362 0.000 1.164 129 A CA 1.375 53.221 52.037 -0.318 0.000 0.643 129 A CB -0.720 18.134 19.000 -0.244 0.000 0.806 129 A HN 0.453 nan 8.150 nan 0.000 0.451 130 I N -3.148 117.212 120.570 -0.351 0.000 3.793 130 I HA 0.269 4.439 4.170 -0.000 0.000 0.315 130 I C -0.190 175.813 176.117 -0.189 0.000 1.275 130 I CA -0.121 61.040 61.300 -0.231 0.000 1.214 130 I CB -0.145 37.558 38.000 -0.494 0.000 1.018 130 I HN 0.002 nan 8.210 nan 0.000 0.439 131 L N 2.275 123.242 121.223 -0.427 0.000 2.278 131 L HA 0.415 4.755 4.340 -0.000 0.000 0.287 131 L C -0.905 175.690 176.870 -0.458 0.000 1.072 131 L CA -0.104 54.490 54.840 -0.410 0.000 0.819 131 L CB 0.359 41.950 42.059 -0.779 0.000 1.176 131 L HN 0.027 nan 8.230 nan 0.000 0.435 132 F N 3.521 123.505 119.950 0.056 0.000 2.538 132 F HA 0.564 5.091 4.527 -0.000 0.000 0.325 132 F C -0.284 175.680 175.800 0.274 0.000 1.066 132 F CA -0.821 57.280 58.000 0.168 0.000 0.946 132 F CB 1.863 41.002 39.000 0.231 0.000 1.199 132 F HN 0.146 nan 8.300 nan 0.000 0.473 133 L N 4.823 126.345 121.223 0.498 0.000 2.372 133 L HA 0.510 4.849 4.340 -0.000 0.000 0.274 133 L C -2.477 174.597 176.870 0.340 0.000 0.988 133 L CA -2.550 52.498 54.840 0.347 0.000 0.833 133 L CB 1.711 43.971 42.059 0.334 0.000 1.236 133 L HN 0.218 nan 8.230 nan 0.000 0.410 134 P HA 0.247 nan 4.420 nan 0.000 0.282 134 P C -1.071 176.331 177.300 0.170 0.000 1.274 134 P CA -0.141 63.092 63.100 0.223 0.000 0.770 134 P CB 0.809 32.615 31.700 0.177 0.000 0.867 135 L N 5.848 127.191 121.223 0.200 0.000 2.334 135 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 135 L C -2.310 174.624 176.870 0.107 0.000 1.013 135 L CA -2.961 51.963 54.840 0.140 0.000 0.816 135 L CB 1.902 44.065 42.059 0.174 0.000 1.278 135 L HN 0.095 nan 8.230 nan 0.000 0.431 136 P HA 0.057 nan 4.420 nan 0.000 0.272 136 P C -0.430 176.884 177.300 0.024 0.000 1.223 136 P CA -0.341 62.783 63.100 0.040 0.000 0.784 136 P CB 0.750 32.463 31.700 0.022 0.000 0.923 137 V N 0.000 119.920 119.914 0.010 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 137 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556