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 3a7a_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVPAELKYSK EHEWLRKEAD GTYTVGITEH AQELLGDMVF VDLPEVGATV DATA SEQUENCE SAGDDCAVAE SVKAASDIYA PVSGEIVAVN DALSDSPELV NSEPYAGGWI DATA SEQUENCE FKIKASDESE LESLLDATAY EALLEDE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.539 175.510 0.048 0.000 1.280 2 N CA 0.000 53.075 53.050 0.042 0.000 0.885 2 N CB 0.000 38.535 38.487 0.081 0.000 1.341 3 V N 4.180 124.078 119.914 -0.026 0.000 2.925 3 V HA 0.333 4.463 4.120 0.016 0.000 0.252 3 V C -2.240 173.790 176.094 -0.107 0.000 0.913 3 V CA -0.895 61.361 62.300 -0.073 0.000 0.933 3 V CB 1.407 33.195 31.823 -0.060 0.000 1.039 3 V HN 0.573 nan 8.190 nan 0.000 0.507 4 P HA -0.099 nan 4.420 nan 0.000 0.252 4 P C 1.067 178.335 177.300 -0.053 0.000 1.126 4 P CA 0.973 63.926 63.100 -0.245 0.000 0.777 4 P CB 0.516 31.910 31.700 -0.510 0.000 0.711 5 A N 5.037 127.832 122.820 -0.041 0.000 2.121 5 A HA -0.160 4.170 4.320 0.016 0.000 0.218 5 A C 1.725 179.312 177.584 0.004 0.000 1.154 5 A CA 1.190 53.234 52.037 0.012 0.000 0.679 5 A CB -0.470 18.526 19.000 -0.006 0.000 0.795 5 A HN 0.591 nan 8.150 nan 0.000 0.458 6 E N -0.117 120.053 120.200 -0.050 0.000 2.489 6 E HA 0.109 4.469 4.350 0.016 0.000 0.193 6 E C 0.083 176.628 176.600 -0.092 0.000 1.057 6 E CA -0.019 56.342 56.400 -0.064 0.000 0.866 6 E CB -0.277 29.374 29.700 -0.082 0.000 0.916 6 E HN 0.554 nan 8.360 nan 0.000 0.500 7 L N 1.300 122.441 121.223 -0.137 0.000 2.331 7 L HA 0.389 4.739 4.340 0.016 0.000 0.275 7 L C 0.532 177.128 176.870 -0.457 0.000 1.022 7 L CA -1.028 53.635 54.840 -0.295 0.000 0.812 7 L CB 1.566 43.368 42.059 -0.429 0.000 1.257 7 L HN -0.225 nan 8.230 nan 0.000 0.435 8 K N 1.338 121.500 120.400 -0.397 0.000 2.098 8 K HA 0.491 4.820 4.320 0.016 0.000 0.257 8 K C -1.195 175.015 176.600 -0.650 0.000 0.999 8 K CA -0.259 55.837 56.287 -0.318 0.000 0.924 8 K CB 1.439 33.883 32.500 -0.094 0.000 1.028 8 K HN 0.302 nan 8.250 nan 0.000 0.466 9 Y N -1.506 118.775 120.300 -0.032 0.000 2.638 9 Y HA 0.258 4.819 4.550 0.018 0.000 0.339 9 Y C 0.403 176.297 175.900 -0.010 0.000 1.084 9 Y CA -0.770 57.270 58.100 -0.101 0.000 1.068 9 Y CB 2.018 40.226 38.460 -0.420 0.000 1.294 9 Y HN 0.662 nan 8.280 nan 0.000 0.480 10 S N -0.580 115.239 115.700 0.198 0.000 2.740 10 S HA 0.484 4.964 4.470 0.016 0.000 0.300 10 S C 0.193 174.914 174.600 0.202 0.000 1.147 10 S CA -1.006 57.291 58.200 0.162 0.000 0.871 10 S CB 2.015 65.283 63.200 0.115 0.000 1.173 10 S HN 0.524 nan 8.310 nan 0.000 0.510 11 K N 0.677 121.166 120.400 0.148 0.000 2.097 11 K HA -0.013 4.316 4.320 0.016 0.000 0.206 11 K C 0.867 177.629 176.600 0.269 0.000 1.049 11 K CA 1.422 57.799 56.287 0.149 0.000 0.933 11 K CB -0.507 32.042 32.500 0.081 0.000 0.717 11 K HN 0.654 nan 8.250 nan 0.000 0.442 12 E N 0.072 120.426 120.200 0.257 0.000 2.416 12 E HA -0.016 4.343 4.350 0.016 0.000 0.189 12 E C -0.723 176.175 176.600 0.496 0.000 1.091 12 E CA 0.089 56.698 56.400 0.349 0.000 0.889 12 E CB -0.427 29.456 29.700 0.306 0.000 1.015 12 E HN 0.237 nan 8.360 nan 0.000 0.479 13 H N -1.210 118.035 119.070 0.293 0.000 2.880 13 H HA -0.143 4.422 4.556 0.015 0.000 0.304 13 H C -0.697 174.803 175.328 0.286 0.000 1.259 13 H CA 0.774 57.050 56.048 0.380 0.000 1.153 13 H CB -1.961 28.027 29.762 0.376 0.000 1.395 13 H HN 0.188 nan 8.280 nan 0.000 0.420 14 E N 0.412 120.778 120.200 0.277 0.000 2.222 14 E HA 0.475 4.835 4.350 0.016 0.000 0.267 14 E C -0.013 176.680 176.600 0.156 0.000 0.963 14 E CA -0.786 55.682 56.400 0.115 0.000 0.837 14 E CB 1.322 31.020 29.700 -0.002 0.000 1.183 14 E HN 0.418 nan 8.360 nan 0.000 0.403 15 W N 2.906 124.243 121.300 0.061 0.000 2.656 15 W HA 0.607 5.257 4.660 -0.016 0.000 0.327 15 W C -1.650 174.790 176.519 -0.131 0.000 1.041 15 W CA -0.940 56.341 57.345 -0.107 0.000 1.229 15 W CB 0.222 29.719 29.460 0.062 0.000 1.397 15 W HN 0.268 nan 8.180 nan 0.000 0.479 16 L N 4.254 125.519 121.223 0.070 0.000 2.317 16 L HA 0.577 4.926 4.340 0.016 0.000 0.281 16 L C 0.058 177.079 176.870 0.251 0.000 1.024 16 L CA -0.893 54.013 54.840 0.110 0.000 0.810 16 L CB 1.884 43.972 42.059 0.048 0.000 1.240 16 L HN 0.536 nan 8.230 nan 0.000 0.427 17 R N 2.570 123.254 120.500 0.308 0.000 2.409 17 R HA 0.263 4.612 4.340 0.016 0.000 0.313 17 R C -0.619 175.678 176.300 -0.006 0.000 0.953 17 R CA -0.887 55.311 56.100 0.164 0.000 0.849 17 R CB 1.182 31.600 30.300 0.197 0.000 1.171 17 R HN 0.411 nan 8.270 nan 0.000 0.458 18 K N 3.536 123.856 120.400 -0.133 0.000 2.351 18 K HA 0.025 4.355 4.320 0.016 0.000 0.287 18 K C -0.734 175.681 176.600 -0.308 0.000 1.068 18 K CA 0.358 56.385 56.287 -0.435 0.000 0.998 18 K CB 0.616 32.938 32.500 -0.297 0.000 0.968 18 K HN 0.413 nan 8.250 nan 0.000 0.464 19 E N 3.813 123.803 120.200 -0.351 0.000 2.289 19 E HA 0.097 4.457 4.350 0.016 0.000 0.278 19 E C 0.975 177.459 176.600 -0.194 0.000 1.032 19 E CA 0.295 56.562 56.400 -0.221 0.000 0.854 19 E CB 1.385 30.968 29.700 -0.194 0.000 1.046 19 E HN 0.747 nan 8.360 nan 0.000 0.409 20 A N 4.479 127.215 122.820 -0.139 0.000 1.909 20 A HA -0.264 4.066 4.320 0.016 0.000 0.221 20 A C 1.215 178.738 177.584 -0.102 0.000 1.223 20 A CA 2.295 54.267 52.037 -0.108 0.000 0.658 20 A CB -0.591 18.360 19.000 -0.082 0.000 0.831 20 A HN 0.684 nan 8.150 nan 0.000 0.462 21 D N -1.080 119.263 120.400 -0.096 0.000 2.488 21 D HA 0.251 4.900 4.640 0.016 0.000 0.260 21 D C 1.150 177.402 176.300 -0.080 0.000 1.273 21 D CA 0.948 54.903 54.000 -0.075 0.000 0.912 21 D CB -1.239 39.524 40.800 -0.062 0.000 0.982 21 D HN 0.994 nan 8.370 nan 0.000 0.492 22 G N 0.279 109.012 108.800 -0.112 0.000 2.220 22 G HA2 -0.368 3.601 3.960 0.016 0.000 0.269 22 G HA3 -0.368 3.601 3.960 0.016 0.000 0.269 22 G C 0.724 175.546 174.900 -0.131 0.000 0.977 22 G CA 1.104 46.137 45.100 -0.111 0.000 0.634 22 G HN 0.744 nan 8.290 nan 0.000 0.539 23 T N -2.593 111.881 114.554 -0.133 0.000 2.833 23 T HA 0.598 4.958 4.350 0.016 0.000 0.312 23 T C -0.172 174.405 174.700 -0.205 0.000 1.085 23 T CA -0.119 61.940 62.100 -0.068 0.000 0.955 23 T CB 1.426 70.273 68.868 -0.035 0.000 1.353 23 T HN 0.500 nan 8.240 nan 0.000 0.544 24 Y N -0.838 119.449 120.300 -0.021 0.000 2.362 24 Y HA 0.418 4.978 4.550 0.016 0.000 0.326 24 Y C 0.037 175.903 175.900 -0.057 0.000 1.083 24 Y CA -0.862 57.222 58.100 -0.027 0.000 1.073 24 Y CB 2.442 40.901 38.460 -0.001 0.000 1.211 24 Y HN 0.735 nan 8.280 nan 0.000 0.433 25 T N 3.969 118.550 114.554 0.046 0.000 2.875 25 T HA 0.686 5.045 4.350 0.016 0.000 0.284 25 T C -0.677 173.910 174.700 -0.190 0.000 0.995 25 T CA -0.537 61.521 62.100 -0.071 0.000 1.060 25 T CB 1.038 69.841 68.868 -0.108 0.000 0.967 25 T HN 0.291 nan 8.240 nan 0.000 0.476 26 V N 1.344 120.962 119.914 -0.493 0.000 2.876 26 V HA 0.972 5.102 4.120 0.016 0.000 0.312 26 V C 0.397 175.765 176.094 -1.211 0.000 1.085 26 V CA -0.632 61.084 62.300 -0.973 0.000 0.945 26 V CB 2.078 33.227 31.823 -1.122 0.000 1.017 26 V HN 1.108 nan 8.190 nan 0.000 0.428 27 G N 1.990 109.739 108.800 -1.751 0.000 2.606 27 G HA2 0.694 4.663 3.960 0.016 0.000 0.300 27 G HA3 0.694 4.663 3.960 0.016 0.000 0.300 27 G C -1.440 172.892 174.900 -0.947 0.000 1.360 27 G CA -0.641 43.755 45.100 -1.174 0.000 0.783 27 G HN 1.006 nan 8.290 nan 0.000 0.484 28 I N -0.792 119.664 120.570 -0.190 0.000 2.437 28 I HA 0.671 4.851 4.170 0.016 0.000 0.298 28 I C 0.648 177.001 176.117 0.392 0.000 0.984 28 I CA -0.751 60.598 61.300 0.081 0.000 1.214 28 I CB 1.860 39.905 38.000 0.075 0.000 1.365 28 I HN 0.583 nan 8.210 nan 0.000 0.469 29 T N 0.355 115.206 114.554 0.495 0.000 2.926 29 T HA 0.075 4.434 4.350 0.016 0.000 0.307 29 T C 0.925 175.770 174.700 0.242 0.000 1.059 29 T CA -0.034 62.366 62.100 0.501 0.000 1.122 29 T CB 1.552 70.754 68.868 0.557 0.000 0.972 29 T HN 0.887 nan 8.240 nan 0.000 0.545 30 E N 1.088 121.333 120.200 0.075 0.000 2.082 30 E HA -0.394 3.965 4.350 0.016 0.000 0.215 30 E C 1.807 178.516 176.600 0.183 0.000 1.048 30 E CA 2.437 58.882 56.400 0.075 0.000 0.869 30 E CB -0.660 29.167 29.700 0.213 0.000 0.773 30 E HN 0.918 nan 8.360 nan 0.000 0.466 31 H N -0.147 119.050 119.070 0.211 0.000 2.362 31 H HA -0.230 4.335 4.556 0.015 0.000 0.294 31 H C 1.794 177.230 175.328 0.181 0.000 1.113 31 H CA 2.263 58.430 56.048 0.198 0.000 1.253 31 H CB -0.393 29.520 29.762 0.253 0.000 1.363 31 H HN 0.325 nan 8.280 nan 0.000 0.494 32 A N 0.941 123.931 122.820 0.282 0.000 1.873 32 A HA -0.225 4.105 4.320 0.016 0.000 0.215 32 A C 2.425 180.013 177.584 0.007 0.000 1.186 32 A CA 1.980 54.102 52.037 0.140 0.000 0.616 32 A CB -0.541 18.635 19.000 0.293 0.000 0.823 32 A HN 0.675 nan 8.150 nan 0.000 0.442 33 Q N 0.128 119.948 119.800 0.034 0.000 2.369 33 Q HA -0.009 4.340 4.340 0.016 0.000 0.206 33 Q C 1.309 177.292 176.000 -0.030 0.000 0.963 33 Q CA 1.832 57.633 55.803 -0.002 0.000 0.894 33 Q CB -0.500 28.237 28.738 -0.000 0.000 0.965 33 Q HN 0.734 nan 8.270 nan 0.000 0.475 34 E N 0.322 120.491 120.200 -0.051 0.000 2.112 34 E HA -0.005 4.354 4.350 0.016 0.000 0.190 34 E C 1.783 178.325 176.600 -0.096 0.000 0.979 34 E CA 0.734 57.095 56.400 -0.065 0.000 0.814 34 E CB -0.063 29.599 29.700 -0.063 0.000 0.762 34 E HN 0.414 nan 8.360 nan 0.000 0.460 35 L N 0.954 122.081 121.223 -0.161 0.000 2.027 35 L HA -0.164 4.186 4.340 0.016 0.000 0.206 35 L C 2.088 178.908 176.870 -0.084 0.000 1.074 35 L CA 0.870 55.620 54.840 -0.150 0.000 0.745 35 L CB -0.084 41.841 42.059 -0.224 0.000 0.898 35 L HN 0.178 nan 8.230 nan 0.000 0.433 36 L N -0.305 120.877 121.223 -0.068 0.000 1.924 36 L HA -0.040 4.310 4.340 0.016 0.000 0.222 36 L C 1.137 177.989 176.870 -0.030 0.000 1.081 36 L CA 1.389 56.206 54.840 -0.039 0.000 0.780 36 L CB -1.099 40.944 42.059 -0.027 0.000 0.891 36 L HN 0.515 nan 8.230 nan 0.000 0.434 37 G N -1.677 107.108 108.800 -0.025 0.000 2.361 37 G HA2 -0.083 3.886 3.960 0.016 0.000 0.331 37 G HA3 -0.083 3.886 3.960 0.016 0.000 0.331 37 G C -1.576 173.318 174.900 -0.011 0.000 1.324 37 G CA -0.853 44.237 45.100 -0.018 0.000 0.984 37 G HN 0.109 nan 8.290 nan 0.000 0.586 38 D N 0.551 120.947 120.400 -0.007 0.000 2.570 38 D HA 0.199 4.848 4.640 0.016 0.000 0.243 38 D C 0.861 177.161 176.300 0.001 0.000 1.171 38 D CA 0.697 54.695 54.000 -0.003 0.000 0.879 38 D CB 0.665 41.465 40.800 -0.000 0.000 1.143 38 D HN 0.416 nan 8.370 nan 0.000 0.511 39 M N 2.985 122.583 119.600 -0.002 0.000 2.219 39 M HA 0.009 4.498 4.480 0.016 0.000 0.353 39 M C 0.457 176.767 176.300 0.016 0.000 1.304 39 M CA 0.131 55.431 55.300 0.000 0.000 1.115 39 M CB 1.211 33.800 32.600 -0.019 0.000 1.664 39 M HN 0.188 nan 8.290 nan 0.000 0.459 40 V N 4.712 124.653 119.914 0.046 0.000 3.572 40 V HA 0.361 4.490 4.120 0.016 0.000 0.260 40 V C -0.321 175.884 176.094 0.185 0.000 1.324 40 V CA -0.094 62.256 62.300 0.082 0.000 1.068 40 V CB -0.084 31.781 31.823 0.070 0.000 0.837 40 V HN 0.762 nan 8.190 nan 0.000 0.450 41 F N -0.088 119.845 119.950 -0.030 0.000 2.639 41 F HA 0.632 5.174 4.527 0.024 0.000 0.320 41 F C -1.449 174.329 175.800 -0.038 0.000 1.128 41 F CA -0.711 57.269 58.000 -0.033 0.000 1.037 41 F CB 1.701 40.683 39.000 -0.030 0.000 1.288 41 F HN -0.287 nan 8.300 nan 0.000 0.463 42 V N 4.324 123.867 119.914 -0.619 0.000 2.357 42 V HA 0.259 4.389 4.120 0.016 0.000 0.284 42 V C -0.761 175.019 176.094 -0.524 0.000 1.018 42 V CA -0.673 61.385 62.300 -0.404 0.000 0.841 42 V CB 1.388 33.027 31.823 -0.307 0.000 0.991 42 V HN 0.619 nan 8.190 nan 0.000 0.437 43 D N 5.288 125.586 120.400 -0.169 0.000 2.374 43 D HA 0.270 4.920 4.640 0.016 0.000 0.240 43 D C -0.036 176.217 176.300 -0.077 0.000 1.229 43 D CA 0.082 54.059 54.000 -0.038 0.000 0.895 43 D CB 0.417 41.279 40.800 0.103 0.000 1.046 43 D HN 0.393 nan 8.370 nan 0.000 0.498 44 L N 5.203 126.359 121.223 -0.112 0.000 2.417 44 L HA 0.344 4.693 4.340 0.016 0.000 0.268 44 L C -1.475 175.355 176.870 -0.066 0.000 1.158 44 L CA -1.587 53.203 54.840 -0.083 0.000 0.819 44 L CB 0.491 42.490 42.059 -0.099 0.000 1.112 44 L HN 0.305 nan 8.230 nan 0.000 0.458 45 P HA 0.044 nan 4.420 nan 0.000 0.274 45 P C -0.758 176.486 177.300 -0.094 0.000 1.246 45 P CA -0.533 62.489 63.100 -0.130 0.000 0.795 45 P CB 0.620 32.160 31.700 -0.268 0.000 1.006 46 E N 0.885 121.038 120.200 -0.079 0.000 2.465 46 E HA 0.068 4.427 4.350 0.016 0.000 0.260 46 E C -0.659 175.911 176.600 -0.050 0.000 0.980 46 E CA -0.015 56.355 56.400 -0.051 0.000 0.927 46 E CB -0.115 29.559 29.700 -0.042 0.000 0.934 46 E HN 0.100 nan 8.360 nan 0.000 0.459 47 V N 5.103 125.002 119.914 -0.024 0.000 2.450 47 V HA 0.334 4.463 4.120 0.016 0.000 0.281 47 V C 1.071 177.160 176.094 -0.008 0.000 1.019 47 V CA 0.827 63.123 62.300 -0.007 0.000 1.062 47 V CB -0.010 31.820 31.823 0.013 0.000 0.979 47 V HN 0.934 nan 8.190 nan 0.000 0.477 48 G N 3.878 112.672 108.800 -0.010 0.000 2.545 48 G HA2 0.195 4.164 3.960 0.016 0.000 0.279 48 G HA3 0.195 4.164 3.960 0.016 0.000 0.279 48 G C -0.151 174.735 174.900 -0.023 0.000 1.131 48 G CA -0.098 44.996 45.100 -0.009 0.000 1.100 48 G HN 1.570 nan 8.290 nan 0.000 0.525 49 A N 0.322 123.117 122.820 -0.042 0.000 2.371 49 A HA 0.896 5.225 4.320 0.016 0.000 0.311 49 A C 0.266 177.817 177.584 -0.054 0.000 1.068 49 A CA -0.057 51.949 52.037 -0.051 0.000 0.744 49 A CB 1.428 20.385 19.000 -0.073 0.000 1.239 49 A HN 0.911 nan 8.150 nan 0.000 0.435 50 T N 2.590 117.120 114.554 -0.040 0.000 2.727 50 T HA 0.457 4.817 4.350 0.016 0.000 0.295 50 T C 0.392 175.067 174.700 -0.042 0.000 0.915 50 T CA 0.031 62.111 62.100 -0.033 0.000 1.066 50 T CB -0.286 68.570 68.868 -0.020 0.000 0.891 50 T HN 1.151 nan 8.240 nan 0.000 0.516 51 V N 1.350 121.233 119.914 -0.051 0.000 2.994 51 V HA 0.887 5.017 4.120 0.016 0.000 0.318 51 V C -0.088 175.990 176.094 -0.027 0.000 1.085 51 V CA -0.890 61.379 62.300 -0.052 0.000 0.998 51 V CB 2.186 33.952 31.823 -0.095 0.000 1.063 51 V HN 0.673 nan 8.190 nan 0.000 0.447 52 S N 0.998 116.690 115.700 -0.012 0.000 2.568 52 S HA 0.835 5.315 4.470 0.016 0.000 0.302 52 S C 0.135 174.744 174.600 0.015 0.000 1.082 52 S CA -0.144 58.056 58.200 -0.000 0.000 1.009 52 S CB 1.623 64.825 63.200 0.003 0.000 1.069 52 S HN 1.532 nan 8.310 nan 0.000 0.500 53 A N 0.745 123.572 122.820 0.011 0.000 2.511 53 A HA 0.529 4.858 4.320 0.016 0.000 0.242 53 A C 1.452 179.053 177.584 0.028 0.000 1.069 53 A CA 0.444 52.493 52.037 0.020 0.000 0.763 53 A CB -1.069 17.931 19.000 -0.000 0.000 1.001 53 A HN 1.877 nan 8.150 nan 0.000 0.498 54 G N 1.936 110.767 108.800 0.051 0.000 2.199 54 G HA2 -0.199 3.771 3.960 0.016 0.000 0.254 54 G HA3 -0.199 3.771 3.960 0.016 0.000 0.254 54 G C -0.094 174.881 174.900 0.125 0.000 0.982 54 G CA 0.372 45.486 45.100 0.024 0.000 0.632 54 G HN 0.823 nan 8.290 nan 0.000 0.529 55 D N 2.593 123.077 120.400 0.141 0.000 2.312 55 D HA 0.424 5.074 4.640 0.016 0.000 0.252 55 D C 0.272 176.697 176.300 0.209 0.000 1.150 55 D CA -0.138 53.953 54.000 0.152 0.000 0.870 55 D CB 0.836 41.672 40.800 0.060 0.000 1.153 55 D HN 0.438 nan 8.370 nan 0.000 0.457 56 D N 1.402 121.925 120.400 0.204 0.000 2.401 56 D HA -0.028 4.621 4.640 0.016 0.000 0.254 56 D C 0.787 177.051 176.300 -0.059 0.000 1.192 56 D CA -0.382 53.596 54.000 -0.037 0.000 0.885 56 D CB 0.421 41.140 40.800 -0.134 0.000 1.147 56 D HN 0.410 nan 8.370 nan 0.000 0.478 57 C N 0.856 120.101 119.300 -0.093 0.000 3.642 57 C HA 0.796 5.266 4.460 0.016 0.000 0.305 57 C C 0.458 175.367 174.990 -0.134 0.000 1.492 57 C CA -0.255 58.683 59.018 -0.133 0.000 1.809 57 C CB -0.996 26.608 27.740 -0.226 0.000 2.639 57 C HN 0.830 nan 8.230 nan 0.000 0.672 58 A N 0.145 122.907 122.820 -0.098 0.000 2.599 58 A HA 0.703 5.033 4.320 0.016 0.000 0.294 58 A C -1.596 175.937 177.584 -0.084 0.000 1.055 58 A CA -0.219 51.779 52.037 -0.065 0.000 0.683 58 A CB 0.704 19.707 19.000 0.004 0.000 1.278 58 A HN 0.496 nan 8.150 nan 0.000 0.412 59 V N 0.976 120.858 119.914 -0.054 0.000 2.483 59 V HA 0.704 4.833 4.120 0.016 0.000 0.297 59 V C 0.436 176.519 176.094 -0.019 0.000 1.027 59 V CA -0.175 62.097 62.300 -0.046 0.000 0.855 59 V CB 1.410 33.222 31.823 -0.019 0.000 0.995 59 V HN 1.591 nan 8.190 nan 0.000 0.424 60 A N 3.611 126.414 122.820 -0.029 0.000 2.276 60 A HA 0.625 4.954 4.320 0.016 0.000 0.300 60 A C 0.008 177.600 177.584 0.014 0.000 1.235 60 A CA -0.364 51.663 52.037 -0.016 0.000 0.867 60 A CB 0.379 19.362 19.000 -0.029 0.000 1.137 60 A HN 0.895 nan 8.150 nan 0.000 0.527 61 E N 2.916 123.148 120.200 0.053 0.000 2.063 61 E HA 0.397 4.757 4.350 0.016 0.000 0.265 61 E C -0.186 176.445 176.600 0.051 0.000 0.919 61 E CA -0.305 56.133 56.400 0.064 0.000 0.756 61 E CB 0.578 30.346 29.700 0.112 0.000 1.120 61 E HN 0.681 nan 8.360 nan 0.000 0.414 62 S N 2.054 117.768 115.700 0.023 0.000 2.608 62 S HA 0.153 4.632 4.470 0.016 0.000 0.291 62 S C 1.506 176.113 174.600 0.012 0.000 1.146 62 S CA -0.326 57.883 58.200 0.015 0.000 1.043 62 S CB 1.478 64.679 63.200 0.001 0.000 1.037 62 S HN 0.560 nan 8.310 nan 0.000 0.520 63 V N -0.231 119.688 119.914 0.010 0.000 2.592 63 V HA -0.249 3.881 4.120 0.016 0.000 0.262 63 V C 1.986 178.081 176.094 0.001 0.000 1.108 63 V CA 2.294 64.597 62.300 0.005 0.000 1.121 63 V CB -1.217 30.608 31.823 0.003 0.000 0.689 63 V HN 0.993 nan 8.190 nan 0.000 0.479 64 K N 0.429 120.828 120.400 -0.002 0.000 2.262 64 K HA 0.529 4.858 4.320 0.016 0.000 0.200 64 K C 0.587 177.185 176.600 -0.004 0.000 1.049 64 K CA 0.863 57.147 56.287 -0.005 0.000 0.979 64 K CB 0.350 32.844 32.500 -0.010 0.000 0.773 64 K HN 0.809 nan 8.250 nan 0.000 0.474 65 A N -0.561 122.258 122.820 -0.001 0.000 2.489 65 A HA 0.537 4.866 4.320 0.016 0.000 0.293 65 A C -1.798 175.788 177.584 0.003 0.000 1.004 65 A CA -0.414 51.623 52.037 -0.000 0.000 0.626 65 A CB 0.140 19.139 19.000 -0.002 0.000 1.345 65 A HN 0.060 nan 8.150 nan 0.000 0.447 66 A N 1.195 124.017 122.820 0.003 0.000 2.506 66 A HA 0.637 4.967 4.320 0.016 0.000 0.320 66 A C 0.257 177.837 177.584 -0.006 0.000 1.424 66 A CA 0.169 52.209 52.037 0.004 0.000 1.044 66 A CB -0.645 18.357 19.000 0.004 0.000 1.140 66 A HN 1.223 nan 8.150 nan 0.000 0.538 67 S N 1.736 117.428 115.700 -0.013 0.000 2.578 67 S HA 0.340 4.819 4.470 0.016 0.000 0.283 67 S C -0.345 174.217 174.600 -0.064 0.000 1.195 67 S CA -0.596 57.590 58.200 -0.024 0.000 1.050 67 S CB 0.966 64.156 63.200 -0.017 0.000 1.012 67 S HN 0.720 nan 8.310 nan 0.000 0.511 68 D N 1.436 121.775 120.400 -0.101 0.000 2.302 68 D HA 0.430 5.079 4.640 0.016 0.000 0.248 68 D C -0.504 175.573 176.300 -0.372 0.000 1.094 68 D CA 0.049 53.881 54.000 -0.280 0.000 0.897 68 D CB 0.704 41.274 40.800 -0.383 0.000 1.200 68 D HN 0.332 nan 8.370 nan 0.000 0.429 69 I N 3.003 123.309 120.570 -0.440 0.000 2.447 69 I HA 0.204 4.384 4.170 0.016 0.000 0.287 69 I C -0.894 175.035 176.117 -0.312 0.000 1.023 69 I CA -0.782 60.358 61.300 -0.267 0.000 1.083 69 I CB 1.123 39.081 38.000 -0.070 0.000 1.245 69 I HN 0.228 nan 8.210 nan 0.000 0.434 70 Y N 3.992 124.342 120.300 0.083 0.000 2.419 70 Y HA 0.659 5.219 4.550 0.016 0.000 0.328 70 Y C 0.594 176.565 175.900 0.118 0.000 1.162 70 Y CA -0.999 57.149 58.100 0.080 0.000 1.174 70 Y CB 1.376 39.873 38.460 0.062 0.000 1.228 70 Y HN 0.548 nan 8.280 nan 0.000 0.473 71 A N 3.438 126.417 122.820 0.265 0.000 2.309 71 A HA 0.378 4.708 4.320 0.016 0.000 0.290 71 A C -2.016 175.657 177.584 0.149 0.000 1.206 71 A CA -1.456 50.726 52.037 0.241 0.000 0.850 71 A CB 0.210 19.299 19.000 0.149 0.000 1.118 71 A HN 0.608 nan 8.150 nan 0.000 0.523 72 P HA -0.049 nan 4.420 nan 0.000 0.217 72 P C 0.223 177.519 177.300 -0.007 0.000 1.150 72 P CA 1.397 64.519 63.100 0.037 0.000 0.832 72 P CB -0.177 31.520 31.700 -0.004 0.000 0.787 73 V N -4.573 115.322 119.914 -0.032 0.000 2.656 73 V HA 0.547 4.677 4.120 0.016 0.000 0.307 73 V C -0.070 175.999 176.094 -0.043 0.000 1.051 73 V CA -1.112 61.143 62.300 -0.075 0.000 0.893 73 V CB 1.603 33.307 31.823 -0.199 0.000 0.999 73 V HN -0.183 nan 8.190 nan 0.000 0.426 74 S N 2.571 118.251 115.700 -0.035 0.000 2.580 74 S HA 0.754 5.233 4.470 0.016 0.000 0.266 74 S C 0.673 175.259 174.600 -0.024 0.000 1.354 74 S CA 0.524 58.711 58.200 -0.021 0.000 1.008 74 S CB 0.813 64.004 63.200 -0.016 0.000 0.898 74 S HN 2.074 nan 8.310 nan 0.000 0.555 75 G N 0.470 109.262 108.800 -0.015 0.000 2.339 75 G HA2 0.279 4.248 3.960 0.016 0.000 0.275 75 G HA3 0.279 4.248 3.960 0.016 0.000 0.275 75 G C -1.686 173.211 174.900 -0.006 0.000 1.323 75 G CA -0.850 44.248 45.100 -0.004 0.000 0.927 75 G HN 0.695 nan 8.290 nan 0.000 0.486 76 E N 0.186 120.392 120.200 0.011 0.000 2.174 76 E HA 0.534 4.894 4.350 0.016 0.000 0.282 76 E C 0.349 176.955 176.600 0.010 0.000 0.992 76 E CA -0.751 55.652 56.400 0.006 0.000 0.803 76 E CB 0.689 30.400 29.700 0.017 0.000 1.090 76 E HN 0.358 nan 8.360 nan 0.000 0.396 77 I N 7.224 127.778 120.570 -0.027 0.000 2.574 77 I HA -0.064 4.116 4.170 0.016 0.000 0.291 77 I C 0.935 177.068 176.117 0.027 0.000 1.131 77 I CA 0.373 61.650 61.300 -0.037 0.000 1.352 77 I CB -0.160 37.768 38.000 -0.121 0.000 1.431 77 I HN 0.627 nan 8.210 nan 0.000 0.543 78 V N 6.906 126.870 119.914 0.084 0.000 2.232 78 V HA -0.002 4.128 4.120 0.016 0.000 0.239 78 V C 1.075 177.234 176.094 0.109 0.000 1.040 78 V CA 1.555 63.908 62.300 0.089 0.000 0.996 78 V CB -0.391 31.491 31.823 0.097 0.000 0.638 78 V HN 0.823 nan 8.190 nan 0.000 0.453 79 A N -0.954 121.972 122.820 0.178 0.000 2.437 79 A HA 0.773 5.103 4.320 0.016 0.000 0.292 79 A C -1.263 176.518 177.584 0.328 0.000 1.173 79 A CA -0.428 51.746 52.037 0.227 0.000 0.785 79 A CB 2.052 21.203 19.000 0.251 0.000 1.351 79 A HN 0.115 nan 8.150 nan 0.000 0.431 80 V N 0.609 120.688 119.914 0.276 0.000 2.841 80 V HA 0.350 4.479 4.120 0.016 0.000 0.310 80 V C 0.161 176.228 176.094 -0.044 0.000 1.090 80 V CA -0.752 61.643 62.300 0.159 0.000 0.930 80 V CB 2.034 33.884 31.823 0.044 0.000 1.014 80 V HN 0.960 nan 8.190 nan 0.000 0.425 81 N N 2.696 121.063 118.700 -0.554 0.000 3.178 81 N HA 0.006 4.756 4.740 0.016 0.000 0.300 81 N C 0.213 175.463 175.510 -0.433 0.000 1.242 81 N CA -0.464 52.037 53.050 -0.915 0.000 1.192 81 N CB 0.287 37.630 38.487 -1.907 0.000 1.463 81 N HN 0.806 nan 8.380 nan 0.000 0.539 82 D N 0.572 120.847 120.400 -0.209 0.000 2.403 82 D HA -0.083 4.566 4.640 0.016 0.000 0.260 82 D C 1.106 177.329 176.300 -0.128 0.000 1.243 82 D CA -0.053 53.861 54.000 -0.144 0.000 0.918 82 D CB 0.008 40.767 40.800 -0.067 0.000 0.939 82 D HN 0.389 nan 8.370 nan 0.000 0.507 83 A N -0.197 122.516 122.820 -0.178 0.000 2.095 83 A HA 0.163 4.493 4.320 0.016 0.000 0.212 83 A C 2.106 179.597 177.584 -0.155 0.000 1.162 83 A CA -0.110 51.849 52.037 -0.130 0.000 0.753 83 A CB -0.254 18.681 19.000 -0.109 0.000 0.840 83 A HN 0.298 nan 8.150 nan 0.000 0.468 84 L N -0.141 120.943 121.223 -0.231 0.000 2.156 84 L HA -0.062 4.287 4.340 0.016 0.000 0.208 84 L C 1.867 178.607 176.870 -0.216 0.000 1.095 84 L CA 0.906 55.610 54.840 -0.227 0.000 0.770 84 L CB -0.226 41.659 42.059 -0.290 0.000 0.914 84 L HN 0.235 nan 8.230 nan 0.000 0.439 85 S N -0.355 115.213 115.700 -0.219 0.000 2.795 85 S HA -0.104 4.376 4.470 0.016 0.000 0.236 85 S C 0.644 175.205 174.600 -0.064 0.000 0.973 85 S CA 0.641 58.728 58.200 -0.187 0.000 0.982 85 S CB -0.240 62.881 63.200 -0.132 0.000 0.786 85 S HN 0.424 nan 8.310 nan 0.000 0.538 86 D N -0.772 119.588 120.400 -0.066 0.000 2.042 86 D HA 0.129 4.779 4.640 0.016 0.000 0.351 86 D C -0.195 176.090 176.300 -0.023 0.000 1.053 86 D CA 0.244 54.231 54.000 -0.022 0.000 0.903 86 D CB 0.584 41.372 40.800 -0.020 0.000 1.749 86 D HN 0.127 nan 8.370 nan 0.000 0.537 87 S N 1.883 117.553 115.700 -0.050 0.000 2.399 87 S HA 0.200 4.680 4.470 0.016 0.000 0.198 87 S C -2.085 172.479 174.600 -0.059 0.000 1.294 87 S CA -0.712 57.464 58.200 -0.040 0.000 1.237 87 S CB 1.823 65.003 63.200 -0.032 0.000 1.286 87 S HN 0.043 nan 8.310 nan 0.000 0.404 88 P HA -0.172 nan 4.420 nan 0.000 0.220 88 P C 0.743 178.012 177.300 -0.051 0.000 1.144 88 P CA 1.262 64.314 63.100 -0.081 0.000 0.800 88 P CB 0.084 31.748 31.700 -0.061 0.000 0.772 89 E N 0.178 120.360 120.200 -0.030 0.000 2.204 89 E HA -0.125 4.234 4.350 0.016 0.000 0.195 89 E C 2.102 178.689 176.600 -0.021 0.000 0.990 89 E CA 0.656 57.045 56.400 -0.018 0.000 0.821 89 E CB -1.189 28.506 29.700 -0.008 0.000 0.750 89 E HN 0.276 nan 8.360 nan 0.000 0.477 90 L N 0.392 121.597 121.223 -0.030 0.000 2.189 90 L HA -0.196 4.154 4.340 0.016 0.000 0.214 90 L C 2.076 178.935 176.870 -0.018 0.000 1.097 90 L CA 0.711 55.538 54.840 -0.022 0.000 0.764 90 L CB -0.463 41.574 42.059 -0.037 0.000 0.900 90 L HN 0.126 nan 8.230 nan 0.000 0.436 91 V N 0.032 119.926 119.914 -0.034 0.000 2.515 91 V HA -0.255 3.875 4.120 0.016 0.000 0.250 91 V C 1.879 177.962 176.094 -0.018 0.000 1.058 91 V CA 2.020 64.305 62.300 -0.024 0.000 1.064 91 V CB -0.691 31.107 31.823 -0.040 0.000 0.675 91 V HN 0.553 nan 8.190 nan 0.000 0.461 92 N N 0.283 118.972 118.700 -0.018 0.000 2.220 92 N HA -0.116 4.633 4.740 0.016 0.000 0.182 92 N C 2.062 177.565 175.510 -0.011 0.000 1.023 92 N CA 1.298 54.339 53.050 -0.015 0.000 0.856 92 N CB -0.167 38.314 38.487 -0.010 0.000 0.997 92 N HN 0.540 nan 8.380 nan 0.000 0.429 93 S N 0.676 116.374 115.700 -0.004 0.000 2.357 93 S HA -0.025 4.455 4.470 0.016 0.000 0.221 93 S C 0.695 175.300 174.600 0.010 0.000 1.031 93 S CA 0.794 58.998 58.200 0.006 0.000 0.982 93 S CB -0.116 63.090 63.200 0.010 0.000 0.853 93 S HN 0.245 nan 8.310 nan 0.000 0.458 94 E N 1.857 122.063 120.200 0.010 0.000 3.786 94 E HA 0.237 4.596 4.350 0.016 0.000 0.215 94 E C -2.251 174.356 176.600 0.011 0.000 1.188 94 E CA -1.936 54.480 56.400 0.027 0.000 1.248 94 E CB 1.346 31.082 29.700 0.060 0.000 1.260 94 E HN 0.377 nan 8.360 nan 0.000 0.426 95 P HA -0.194 nan 4.420 nan 0.000 0.218 95 P C 0.427 177.656 177.300 -0.119 0.000 1.146 95 P CA 1.449 64.449 63.100 -0.167 0.000 0.813 95 P CB 0.093 31.517 31.700 -0.459 0.000 0.778 96 Y N -1.596 118.694 120.300 -0.017 0.000 2.462 96 Y HA 0.416 4.970 4.550 0.006 0.000 0.253 96 Y C 2.379 178.189 175.900 -0.150 0.000 1.095 96 Y CA 0.152 58.004 58.100 -0.414 0.000 1.283 96 Y CB -0.733 37.370 38.460 -0.596 0.000 1.138 96 Y HN -0.056 nan 8.280 nan 0.000 0.522 97 A N 0.172 123.076 122.820 0.141 0.000 2.901 97 A HA 0.400 4.730 4.320 0.016 0.000 0.212 97 A C 2.291 180.043 177.584 0.280 0.000 2.026 97 A CA 0.709 52.840 52.037 0.157 0.000 0.806 97 A CB -1.239 17.824 19.000 0.104 0.000 1.353 97 A HN 0.265 nan 8.150 nan 0.000 0.496 98 G N -0.844 108.082 108.800 0.211 0.000 2.623 98 G HA2 0.271 4.241 3.960 0.016 0.000 0.214 98 G HA3 0.271 4.241 3.960 0.016 0.000 0.214 98 G C 1.002 175.976 174.900 0.122 0.000 1.138 98 G CA 0.952 46.181 45.100 0.214 0.000 0.794 98 G HN 0.927 nan 8.290 nan 0.000 0.535 99 G N 1.178 110.058 108.800 0.134 0.000 3.474 99 G HA2 0.250 4.220 3.960 0.016 0.000 0.269 99 G HA3 0.250 4.220 3.960 0.016 0.000 0.269 99 G C 0.493 175.482 174.900 0.148 0.000 1.339 99 G CA -0.850 44.285 45.100 0.057 0.000 1.258 99 G HN 0.418 nan 8.290 nan 0.000 0.560 100 W N 0.408 121.792 121.300 0.141 0.000 2.287 100 W HA 0.450 5.126 4.660 0.028 0.000 0.313 100 W C -0.243 176.252 176.519 -0.041 0.000 1.267 100 W CA -1.335 56.072 57.345 0.105 0.000 1.201 100 W CB 0.649 30.220 29.460 0.186 0.000 1.196 100 W HN -0.007 nan 8.180 nan 0.000 0.536 101 I N 3.259 123.784 120.570 -0.075 0.000 2.260 101 I HA 0.043 4.223 4.170 0.016 0.000 0.237 101 I C 0.407 176.525 176.117 0.003 0.000 1.075 101 I CA 1.143 62.333 61.300 -0.182 0.000 1.376 101 I CB -0.201 37.705 38.000 -0.156 0.000 1.107 101 I HN 0.451 nan 8.210 nan 0.000 0.420 102 F N -1.083 119.007 119.950 0.233 0.000 2.745 102 F HA 0.655 5.192 4.527 0.017 0.000 0.316 102 F C -0.958 175.046 175.800 0.341 0.000 1.155 102 F CA -1.314 56.895 58.000 0.348 0.000 0.937 102 F CB 1.054 40.120 39.000 0.110 0.000 1.361 102 F HN -0.371 nan 8.300 nan 0.000 0.472 103 K N 1.181 121.936 120.400 0.591 0.000 2.313 103 K HA 0.837 5.166 4.320 0.016 0.000 0.235 103 K C -1.542 175.300 176.600 0.405 0.000 1.035 103 K CA -1.088 55.390 56.287 0.319 0.000 0.868 103 K CB 2.787 35.355 32.500 0.113 0.000 1.232 103 K HN 0.796 nan 8.250 nan 0.000 0.459 104 I N -0.024 120.714 120.570 0.281 0.000 2.961 104 I HA 0.200 4.379 4.170 0.016 0.000 0.303 104 I C -2.024 174.214 176.117 0.202 0.000 1.505 104 I CA -0.763 60.672 61.300 0.225 0.000 0.964 104 I CB 2.114 40.259 38.000 0.242 0.000 1.348 104 I HN 0.537 nan 8.210 nan 0.000 0.508 105 K N 4.660 125.142 120.400 0.137 0.000 2.307 105 K HA 0.696 5.025 4.320 0.016 0.000 0.263 105 K C -0.891 175.761 176.600 0.085 0.000 0.973 105 K CA -0.460 55.909 56.287 0.136 0.000 0.846 105 K CB 1.800 34.351 32.500 0.086 0.000 1.100 105 K HN 0.647 nan 8.250 nan 0.000 0.438 106 A N 3.873 126.747 122.820 0.090 0.000 2.666 106 A HA 0.108 4.437 4.320 0.016 0.000 0.301 106 A C 1.283 178.876 177.584 0.014 0.000 1.470 106 A CA 0.023 52.047 52.037 -0.021 0.000 1.159 106 A CB -0.391 18.534 19.000 -0.126 0.000 1.116 106 A HN 0.990 nan 8.150 nan 0.000 0.548 107 S N 1.724 117.428 115.700 0.006 0.000 2.369 107 S HA -0.195 4.284 4.470 0.016 0.000 0.225 107 S C 0.704 175.308 174.600 0.007 0.000 1.043 107 S CA 1.561 59.767 58.200 0.010 0.000 1.074 107 S CB -0.344 62.858 63.200 0.003 0.000 0.962 107 S HN 0.696 nan 8.310 nan 0.000 0.433 108 D N 1.015 121.412 120.400 -0.005 0.000 2.441 108 D HA 0.347 4.997 4.640 0.016 0.000 0.231 108 D C -0.248 176.045 176.300 -0.012 0.000 1.073 108 D CA -0.393 53.604 54.000 -0.004 0.000 0.850 108 D CB 1.344 42.141 40.800 -0.006 0.000 1.062 108 D HN 0.347 nan 8.370 nan 0.000 0.524 109 E N 1.070 121.270 120.200 0.000 0.000 2.476 109 E HA -0.015 4.345 4.350 0.016 0.000 0.191 109 E C 1.308 177.908 176.600 0.001 0.000 1.064 109 E CA 0.033 56.433 56.400 -0.000 0.000 0.866 109 E CB 0.291 30.012 29.700 0.034 0.000 0.952 109 E HN 0.475 nan 8.360 nan 0.000 0.492 110 S N -0.066 115.633 115.700 -0.001 0.000 2.603 110 S HA -0.068 4.411 4.470 0.016 0.000 0.229 110 S C 1.426 176.023 174.600 -0.005 0.000 0.972 110 S CA 0.392 58.593 58.200 0.000 0.000 0.935 110 S CB 0.011 63.211 63.200 0.001 0.000 0.769 110 S HN 0.244 nan 8.310 nan 0.000 0.536 111 E N 0.935 121.125 120.200 -0.016 0.000 2.122 111 E HA 0.072 4.431 4.350 0.016 0.000 0.190 111 E C 1.713 178.299 176.600 -0.022 0.000 0.977 111 E CA 0.416 56.803 56.400 -0.023 0.000 0.820 111 E CB -0.147 29.530 29.700 -0.039 0.000 0.770 111 E HN 0.328 nan 8.360 nan 0.000 0.462 112 L N 1.621 122.828 121.223 -0.026 0.000 2.013 112 L HA -0.222 4.128 4.340 0.016 0.000 0.212 112 L C 2.302 179.176 176.870 0.007 0.000 1.073 112 L CA 1.669 56.503 54.840 -0.011 0.000 0.753 112 L CB -1.071 40.996 42.059 0.012 0.000 0.890 112 L HN 0.219 nan 8.230 nan 0.000 0.432 113 E N 0.060 120.266 120.200 0.009 0.000 2.114 113 E HA -0.185 4.174 4.350 0.016 0.000 0.199 113 E C 1.205 177.813 176.600 0.013 0.000 1.008 113 E CA 1.242 57.649 56.400 0.013 0.000 0.810 113 E CB -0.060 29.646 29.700 0.010 0.000 0.739 113 E HN 0.324 nan 8.360 nan 0.000 0.456 114 S N 0.571 116.277 115.700 0.010 0.000 2.738 114 S HA 0.297 4.777 4.470 0.016 0.000 0.227 114 S C 0.337 174.948 174.600 0.018 0.000 1.311 114 S CA -0.152 58.056 58.200 0.013 0.000 1.249 114 S CB 0.099 63.304 63.200 0.008 0.000 1.030 114 S HN 0.058 nan 8.310 nan 0.000 0.512 115 L N 0.230 121.468 121.223 0.025 0.000 2.171 115 L HA 0.677 5.026 4.340 0.016 0.000 0.253 115 L C -1.247 175.658 176.870 0.059 0.000 1.054 115 L CA -1.285 53.578 54.840 0.039 0.000 0.927 115 L CB 0.962 43.038 42.059 0.028 0.000 1.513 115 L HN 0.142 nan 8.230 nan 0.000 0.471 116 L N 0.489 121.767 121.223 0.091 0.000 2.346 116 L HA 0.366 4.716 4.340 0.016 0.000 0.276 116 L C -0.229 176.734 176.870 0.155 0.000 1.006 116 L CA -0.482 54.432 54.840 0.124 0.000 0.817 116 L CB 1.343 43.501 42.059 0.165 0.000 1.272 116 L HN 0.482 nan 8.230 nan 0.000 0.421 117 D N 1.653 122.136 120.400 0.138 0.000 2.440 117 D HA 0.268 4.918 4.640 0.016 0.000 0.269 117 D C 0.938 177.389 176.300 0.251 0.000 1.249 117 D CA -0.026 54.065 54.000 0.152 0.000 1.055 117 D CB 0.744 41.598 40.800 0.091 0.000 1.104 117 D HN 0.465 nan 8.370 nan 0.000 0.561 118 A N 0.094 123.055 122.820 0.235 0.000 1.834 118 A HA -0.200 4.130 4.320 0.016 0.000 0.216 118 A C 2.275 179.933 177.584 0.123 0.000 1.203 118 A CA 3.490 55.670 52.037 0.238 0.000 0.621 118 A CB -1.825 17.277 19.000 0.170 0.000 0.841 118 A HN 0.802 nan 8.150 nan 0.000 0.446 119 T N -1.895 112.707 114.554 0.081 0.000 2.869 119 T HA 0.003 4.363 4.350 0.016 0.000 0.270 119 T C 1.592 176.319 174.700 0.045 0.000 1.082 119 T CA 1.715 63.842 62.100 0.045 0.000 1.123 119 T CB -0.523 68.363 68.868 0.030 0.000 0.856 119 T HN 0.720 nan 8.240 nan 0.000 0.499 120 A N -0.829 122.037 122.820 0.078 0.000 2.208 120 A HA 0.259 4.589 4.320 0.016 0.000 0.209 120 A C 1.846 179.481 177.584 0.085 0.000 1.161 120 A CA 0.317 52.396 52.037 0.070 0.000 0.782 120 A CB -0.739 18.311 19.000 0.084 0.000 0.816 120 A HN 0.587 nan 8.150 nan 0.000 0.477 121 Y N 0.597 120.844 120.300 -0.087 0.000 2.262 121 Y HA 0.024 4.586 4.550 0.020 0.000 0.295 121 Y C 2.036 177.819 175.900 -0.196 0.000 1.121 121 Y CA 1.710 59.695 58.100 -0.192 0.000 1.144 121 Y CB -0.189 38.019 38.460 -0.420 0.000 1.043 121 Y HN 0.374 nan 8.280 nan 0.000 0.528 122 E N 0.324 120.435 120.200 -0.148 0.000 2.118 122 E HA -0.198 4.162 4.350 0.016 0.000 0.195 122 E C 2.270 178.762 176.600 -0.180 0.000 0.992 122 E CA 1.435 57.719 56.400 -0.194 0.000 0.804 122 E CB -0.482 29.164 29.700 -0.090 0.000 0.741 122 E HN 0.505 nan 8.360 nan 0.000 0.458 123 A N 0.377 123.127 122.820 -0.115 0.000 2.024 123 A HA -0.153 4.176 4.320 0.016 0.000 0.220 123 A C 2.096 179.608 177.584 -0.121 0.000 1.164 123 A CA 1.182 53.166 52.037 -0.089 0.000 0.643 123 A CB -0.382 18.591 19.000 -0.045 0.000 0.806 123 A HN 0.273 nan 8.150 nan 0.000 0.451 124 L N -1.057 120.052 121.223 -0.191 0.000 2.307 124 L HA 0.183 4.533 4.340 0.016 0.000 0.211 124 L C 2.034 178.730 176.870 -0.291 0.000 1.099 124 L CA 1.022 55.731 54.840 -0.218 0.000 0.816 124 L CB -0.194 41.718 42.059 -0.245 0.000 0.952 124 L HN 0.342 nan 8.230 nan 0.000 0.455 125 L N -0.600 120.378 121.223 -0.410 0.000 2.109 125 L HA -0.123 4.226 4.340 0.016 0.000 0.207 125 L C 1.952 178.693 176.870 -0.214 0.000 1.086 125 L CA 1.104 55.693 54.840 -0.419 0.000 0.760 125 L CB -0.319 41.431 42.059 -0.514 0.000 0.910 125 L HN 0.324 nan 8.230 nan 0.000 0.437 126 E N -0.299 119.808 120.200 -0.154 0.000 2.485 126 E HA -0.123 4.236 4.350 0.016 0.000 0.194 126 E C 0.236 176.800 176.600 -0.060 0.000 1.098 126 E CA 0.358 56.707 56.400 -0.086 0.000 0.878 126 E CB 0.229 29.888 29.700 -0.068 0.000 0.939 126 E HN 0.492 nan 8.360 nan 0.000 0.503 127 D N -1.121 119.238 120.400 -0.069 0.000 3.081 127 D HA 0.028 4.678 4.640 0.016 0.000 0.243 127 D C 0.232 176.519 176.300 -0.021 0.000 1.388 127 D CA -0.183 53.794 54.000 -0.038 0.000 1.245 127 D CB 0.076 40.853 40.800 -0.038 0.000 1.319 127 D HN 0.074 nan 8.370 nan 0.000 0.377 128 E N 0.000 120.182 120.200 -0.030 0.000 2.725 128 E HA 0.000 4.360 4.350 0.016 0.000 0.291 128 E CA 0.000 56.413 56.400 0.022 0.000 0.976 128 E CB 0.000 29.731 29.700 0.051 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440