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 2bnr_1_D DATA FIRST_RESID 2 DATA SEQUENCE QEVTQIPAAL SVPEGENLVL NcSFTDSAIY NLQWFRQDPG KGLTSLLLIQ DATA SEQUENCE SSQREQTSGR LNASLDKSSG RSTLYIAASQ PGDSATYLcA VRPTSGGSYI DATA SEQUENCE PTFGRGTSLI VHPYIQNPDP AVYQLRDSKS SDKSVcLFTD FDSQTNVSQS DATA SEQUENCE KDSDVYITDK CVLDMRSMDF KSNSAVAWSN KSDFAcANAF NNSIIPEDTF DATA SEQUENCE FPS 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 0.000 176.026 176.000 0.043 0.000 1.003 2 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 2 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 3 E N 0.833 121.069 120.200 0.061 0.000 2.246 3 E HA 0.498 4.848 4.350 0.001 0.000 0.266 3 E C -1.313 175.335 176.600 0.080 0.000 0.880 3 E CA -0.582 55.852 56.400 0.057 0.000 0.762 3 E CB 3.018 32.745 29.700 0.044 0.000 1.180 3 E HN -0.062 nan 8.360 nan 0.000 0.416 4 V N 2.333 122.286 119.914 0.066 0.000 2.459 4 V HA 0.499 4.619 4.120 0.001 0.000 0.295 4 V C -0.076 176.052 176.094 0.057 0.000 1.029 4 V CA -0.565 61.779 62.300 0.073 0.000 0.874 4 V CB 1.651 33.488 31.823 0.023 0.000 0.985 4 V HN 0.849 nan 8.190 nan 0.000 0.438 5 T N 2.013 116.602 114.554 0.059 0.000 2.876 5 T HA 0.703 5.054 4.350 0.001 0.000 0.289 5 T C -0.895 173.840 174.700 0.058 0.000 1.014 5 T CA -0.847 61.284 62.100 0.051 0.000 0.986 5 T CB 1.981 70.872 68.868 0.039 0.000 1.021 5 T HN 0.569 nan 8.240 nan 0.000 0.458 6 Q N 2.283 122.125 119.800 0.069 0.000 2.347 6 Q HA 0.524 4.864 4.340 0.001 0.000 0.265 6 Q C -1.146 174.906 176.000 0.087 0.000 1.024 6 Q CA -0.837 55.024 55.803 0.097 0.000 0.731 6 Q CB 1.695 30.510 28.738 0.128 0.000 1.245 6 Q HN 0.568 nan 8.270 nan 0.000 0.472 7 I N 3.198 123.813 120.570 0.075 0.000 2.498 7 I HA 0.447 4.617 4.170 0.001 0.000 0.290 7 I C -2.300 173.848 176.117 0.052 0.000 1.032 7 I CA -2.594 58.741 61.300 0.058 0.000 1.073 7 I CB 1.515 39.540 38.000 0.041 0.000 1.251 7 I HN 0.336 nan 8.210 nan 0.000 0.426 8 P HA 0.251 nan 4.420 nan 0.000 0.272 8 P C 0.381 177.721 177.300 0.066 0.000 1.230 8 P CA -0.272 62.858 63.100 0.049 0.000 0.788 8 P CB 0.932 32.657 31.700 0.041 0.000 0.949 9 A N 0.776 123.635 122.820 0.065 0.000 2.218 9 A HA 0.468 4.789 4.320 0.001 0.000 0.209 9 A C 0.836 178.469 177.584 0.081 0.000 1.168 9 A CA 1.016 53.099 52.037 0.077 0.000 0.804 9 A CB -0.471 18.569 19.000 0.065 0.000 0.834 9 A HN 0.611 nan 8.150 nan 0.000 0.482 10 A N -0.811 122.051 122.820 0.070 0.000 2.486 10 A HA 0.699 5.019 4.320 0.001 0.000 0.300 10 A C -1.463 176.158 177.584 0.061 0.000 1.048 10 A CA -0.428 51.651 52.037 0.070 0.000 0.696 10 A CB 1.291 20.331 19.000 0.066 0.000 1.278 10 A HN 0.815 nan 8.150 nan 0.000 0.405 11 L N 1.191 122.449 121.223 0.059 0.000 2.505 11 L HA 0.742 5.083 4.340 0.001 0.000 0.266 11 L C -0.596 176.304 176.870 0.050 0.000 0.954 11 L CA 0.142 55.008 54.840 0.044 0.000 0.852 11 L CB 2.156 44.225 42.059 0.017 0.000 1.282 11 L HN 0.692 nan 8.230 nan 0.000 0.403 12 S N 3.755 119.500 115.700 0.074 0.000 2.478 12 S HA 0.873 5.344 4.470 0.001 0.000 0.312 12 S C -1.396 173.281 174.600 0.128 0.000 1.094 12 S CA -0.391 57.883 58.200 0.124 0.000 1.081 12 S CB 1.303 64.636 63.200 0.221 0.000 1.007 12 S HN 0.755 nan 8.310 nan 0.000 0.475 13 V N 6.323 126.312 119.914 0.124 0.000 2.971 13 V HA 0.726 4.846 4.120 0.001 0.000 0.309 13 V C -2.836 173.346 176.094 0.147 0.000 1.130 13 V CA -2.306 60.058 62.300 0.107 0.000 0.964 13 V CB 2.516 34.360 31.823 0.035 0.000 1.029 13 V HN 0.739 nan 8.190 nan 0.000 0.427 14 P HA 0.244 nan 4.420 nan 0.000 0.279 14 P C -0.860 176.489 177.300 0.081 0.000 1.239 14 P CA -0.090 63.089 63.100 0.131 0.000 0.789 14 P CB 0.473 32.231 31.700 0.097 0.000 0.933 15 E N 2.121 122.376 120.200 0.092 0.000 2.502 15 E HA 0.100 4.450 4.350 0.001 0.000 0.261 15 E C 0.963 177.569 176.600 0.010 0.000 0.974 15 E CA 1.023 57.453 56.400 0.050 0.000 0.936 15 E CB -0.481 29.262 29.700 0.072 0.000 0.926 15 E HN 0.757 nan 8.360 nan 0.000 0.459 16 G N 3.615 112.409 108.800 -0.009 0.000 2.254 16 G HA2 -0.269 3.691 3.960 0.001 0.000 0.225 16 G HA3 -0.269 3.691 3.960 0.001 0.000 0.225 16 G C 0.068 174.950 174.900 -0.030 0.000 1.003 16 G CA 0.186 45.266 45.100 -0.033 0.000 0.622 16 G HN 0.607 nan 8.290 nan 0.000 0.507 17 E N 0.816 121.005 120.200 -0.017 0.000 2.373 17 E HA 0.382 4.733 4.350 0.001 0.000 0.263 17 E C 0.045 176.635 176.600 -0.016 0.000 1.073 17 E CA -0.401 55.990 56.400 -0.015 0.000 0.894 17 E CB 0.414 30.113 29.700 -0.003 0.000 1.008 17 E HN 0.514 nan 8.360 nan 0.000 0.420 18 N N 2.034 120.726 118.700 -0.014 0.000 2.458 18 N HA 0.222 4.963 4.740 0.001 0.000 0.270 18 N C -0.889 174.621 175.510 -0.001 0.000 1.102 18 N CA -0.434 52.611 53.050 -0.009 0.000 0.967 18 N CB 0.473 38.956 38.487 -0.007 0.000 1.078 18 N HN 0.192 nan 8.380 nan 0.000 0.471 19 L N -0.376 120.838 121.223 -0.015 0.000 2.301 19 L HA 0.879 5.219 4.340 0.001 0.000 0.264 19 L C -0.822 176.017 176.870 -0.053 0.000 1.016 19 L CA -1.069 53.749 54.840 -0.038 0.000 0.821 19 L CB 1.087 43.098 42.059 -0.080 0.000 1.346 19 L HN 0.138 nan 8.230 nan 0.000 0.429 20 V N 1.814 121.670 119.914 -0.097 0.000 2.638 20 V HA 0.562 4.683 4.120 0.001 0.000 0.306 20 V C -0.386 175.572 176.094 -0.226 0.000 1.052 20 V CA -0.386 61.791 62.300 -0.205 0.000 0.885 20 V CB 1.717 33.458 31.823 -0.136 0.000 0.999 20 V HN 0.680 nan 8.190 nan 0.000 0.424 21 L N 4.212 125.237 121.223 -0.331 0.000 2.346 21 L HA 0.598 4.939 4.340 0.001 0.000 0.276 21 L C -0.372 176.449 176.870 -0.083 0.000 1.006 21 L CA -0.483 54.233 54.840 -0.207 0.000 0.817 21 L CB 2.031 43.891 42.059 -0.332 0.000 1.272 21 L HN 0.662 nan 8.230 nan 0.000 0.421 22 N N 1.323 120.082 118.700 0.098 0.000 2.417 22 N HA 0.633 5.374 4.740 0.001 0.000 0.300 22 N C -1.309 174.382 175.510 0.303 0.000 1.102 22 N CA -0.543 52.605 53.050 0.163 0.000 0.886 22 N CB 2.300 40.829 38.487 0.070 0.000 1.203 22 N HN 0.410 nan 8.380 nan 0.000 0.496 23 c N 1.105 119.870 118.600 0.275 0.000 2.608 23 c HA 0.710 5.280 4.570 0.001 0.000 0.325 23 c C -1.176 172.992 174.090 0.129 0.000 1.147 23 c CA -0.171 56.262 56.329 0.174 0.000 1.359 23 c CB 0.280 42.827 42.510 0.061 0.000 1.912 23 c HN 0.750 nan 8.230 nan 0.000 0.466 24 S N 3.618 119.371 115.700 0.089 0.000 2.536 24 S HA 0.897 5.368 4.470 0.001 0.000 0.287 24 S C -1.151 173.496 174.600 0.078 0.000 1.101 24 S CA -0.428 57.754 58.200 -0.029 0.000 0.950 24 S CB 1.314 64.480 63.200 -0.057 0.000 1.056 24 S HN 0.752 nan 8.310 nan 0.000 0.481 25 F N -1.274 118.662 119.950 -0.024 0.000 2.578 25 F HA 0.573 5.101 4.527 0.001 0.000 0.311 25 F C 1.123 176.913 175.800 -0.016 0.000 1.094 25 F CA -1.049 56.934 58.000 -0.029 0.000 0.923 25 F CB 0.674 39.645 39.000 -0.047 0.000 1.230 25 F HN 0.540 nan 8.300 nan 0.000 0.450 26 T N -3.211 111.416 114.554 0.122 0.000 2.985 26 T HA -0.020 4.330 4.350 0.001 0.000 0.266 26 T C 0.112 174.863 174.700 0.085 0.000 1.076 26 T CA 1.024 63.155 62.100 0.052 0.000 1.135 26 T CB -0.173 68.720 68.868 0.042 0.000 0.890 26 T HN 0.605 nan 8.240 nan 0.000 0.480 27 D N 0.775 121.276 120.400 0.168 0.000 2.392 27 D HA 0.406 5.047 4.640 0.001 0.000 0.228 27 D C 0.487 176.935 176.300 0.246 0.000 1.074 27 D CA -0.356 53.730 54.000 0.144 0.000 0.838 27 D CB 1.705 42.558 40.800 0.088 0.000 1.067 27 D HN 0.052 nan 8.370 nan 0.000 0.511 28 S N 1.921 117.739 115.700 0.196 0.000 2.507 28 S HA -0.010 4.460 4.470 0.001 0.000 0.235 28 S C 1.171 175.865 174.600 0.156 0.000 0.988 28 S CA 0.245 58.593 58.200 0.246 0.000 0.944 28 S CB 0.091 63.373 63.200 0.136 0.000 0.762 28 S HN 0.608 nan 8.310 nan 0.000 0.526 29 A N 1.938 124.813 122.820 0.091 0.000 3.063 29 A HA 0.448 4.768 4.320 0.001 0.000 0.263 29 A C 0.227 177.823 177.584 0.021 0.000 1.736 29 A CA -0.500 51.566 52.037 0.048 0.000 1.408 29 A CB -1.154 17.864 19.000 0.030 0.000 1.108 29 A HN 0.439 nan 8.150 nan 0.000 0.621 30 I N -4.066 116.505 120.570 0.001 0.000 2.648 30 I HA 0.534 4.705 4.170 0.001 0.000 0.304 30 I C 0.557 176.681 176.117 0.012 0.000 1.009 30 I CA -0.861 60.409 61.300 -0.050 0.000 1.114 30 I CB 1.090 38.953 38.000 -0.228 0.000 1.293 30 I HN 0.302 nan 8.210 nan 0.000 0.449 31 Y N 2.898 123.136 120.300 -0.104 0.000 2.397 31 Y HA 0.195 4.745 4.550 0.001 0.000 0.292 31 Y C 0.348 176.202 175.900 -0.078 0.000 1.115 31 Y CA 0.908 58.965 58.100 -0.071 0.000 1.208 31 Y CB 0.387 38.815 38.460 -0.054 0.000 1.046 31 Y HN 0.948 nan 8.280 nan 0.000 0.552 32 N N -0.672 117.982 118.700 -0.076 0.000 3.116 32 N HA 0.293 5.034 4.740 0.001 0.000 0.244 32 N C -2.312 173.080 175.510 -0.196 0.000 1.485 32 N CA -0.823 52.129 53.050 -0.163 0.000 0.884 32 N CB 1.560 39.975 38.487 -0.119 0.000 1.415 32 N HN 0.127 nan 8.380 nan 0.000 0.524 33 L N -0.742 120.363 121.223 -0.197 0.000 2.436 33 L HA 0.595 4.936 4.340 0.001 0.000 0.268 33 L C -1.379 175.366 176.870 -0.208 0.000 0.974 33 L CA -0.295 54.386 54.840 -0.264 0.000 0.826 33 L CB 1.995 43.891 42.059 -0.272 0.000 1.291 33 L HN 0.785 nan 8.230 nan 0.000 0.406 34 Q N 3.171 122.800 119.800 -0.284 0.000 2.356 34 Q HA 0.405 4.745 4.340 0.001 0.000 0.270 34 Q C -2.108 173.672 176.000 -0.366 0.000 1.058 34 Q CA -0.618 55.005 55.803 -0.301 0.000 0.802 34 Q CB 1.901 30.427 28.738 -0.353 0.000 1.303 34 Q HN 0.678 nan 8.270 nan 0.000 0.444 35 W N 3.321 124.449 121.300 -0.287 0.000 2.478 35 W HA 0.564 5.225 4.660 0.001 0.000 0.318 35 W C -0.938 175.438 176.519 -0.239 0.000 1.062 35 W CA -0.234 57.051 57.345 -0.101 0.000 1.210 35 W CB 1.019 30.480 29.460 0.003 0.000 1.325 35 W HN 0.507 nan 8.180 nan 0.000 0.496 36 F N 1.544 121.687 119.950 0.321 0.000 2.640 36 F HA 0.676 5.203 4.527 0.001 0.000 0.324 36 F C 0.040 175.895 175.800 0.090 0.000 1.077 36 F CA -1.597 56.513 58.000 0.184 0.000 0.965 36 F CB 1.735 40.828 39.000 0.155 0.000 1.351 36 F HN 0.203 nan 8.300 nan 0.000 0.487 37 R N 0.866 121.453 120.500 0.144 0.000 2.725 37 R HA 0.715 5.055 4.340 0.001 0.000 0.277 37 R C -1.781 174.464 176.300 -0.092 0.000 0.987 37 R CA -0.973 54.985 56.100 -0.237 0.000 0.901 37 R CB 2.513 32.471 30.300 -0.570 0.000 1.207 37 R HN 0.742 nan 8.270 nan 0.000 0.463 38 Q N 1.923 121.646 119.800 -0.129 0.000 2.289 38 Q HA 0.273 4.614 4.340 0.001 0.000 0.270 38 Q C -1.651 174.313 176.000 -0.060 0.000 1.038 38 Q CA -0.753 55.012 55.803 -0.064 0.000 0.812 38 Q CB 2.453 31.163 28.738 -0.046 0.000 1.300 38 Q HN 0.705 nan 8.270 nan 0.000 0.427 39 D N 4.657 125.033 120.400 -0.039 0.000 2.225 39 D HA 0.343 4.983 4.640 0.001 0.000 0.249 39 D C -2.337 173.956 176.300 -0.011 0.000 1.052 39 D CA -1.193 52.795 54.000 -0.020 0.000 0.909 39 D CB 1.217 42.010 40.800 -0.012 0.000 1.186 39 D HN 0.288 nan 8.370 nan 0.000 0.431 40 P HA 0.037 nan 4.420 nan 0.000 0.262 40 P C 0.697 177.998 177.300 0.001 0.000 1.182 40 P CA 0.226 63.329 63.100 0.004 0.000 0.761 40 P CB 0.615 32.325 31.700 0.016 0.000 0.795 41 G N 1.209 110.006 108.800 -0.005 0.000 2.175 41 G HA2 -0.264 3.697 3.960 0.001 0.000 0.265 41 G HA3 -0.264 3.697 3.960 0.001 0.000 0.265 41 G C 0.240 175.135 174.900 -0.009 0.000 0.979 41 G CA 0.633 45.730 45.100 -0.006 0.000 0.663 41 G HN 0.808 nan 8.290 nan 0.000 0.533 42 K N 0.173 120.566 120.400 -0.013 0.000 2.316 42 K HA 0.706 5.026 4.320 0.001 0.000 0.234 42 K C 0.951 177.538 176.600 -0.022 0.000 1.054 42 K CA 0.107 56.386 56.287 -0.013 0.000 0.879 42 K CB 1.162 33.657 32.500 -0.009 0.000 1.252 42 K HN 0.291 nan 8.250 nan 0.000 0.471 43 G N 0.290 109.080 108.800 -0.016 0.000 2.532 43 G HA2 0.458 4.418 3.960 0.001 0.000 0.291 43 G HA3 0.458 4.418 3.960 0.001 0.000 0.291 43 G C -1.089 173.802 174.900 -0.015 0.000 1.349 43 G CA -0.697 44.390 45.100 -0.021 0.000 1.038 43 G HN 0.329 nan 8.290 nan 0.000 0.518 44 L N 0.291 121.506 121.223 -0.013 0.000 2.272 44 L HA 0.390 4.730 4.340 0.001 0.000 0.289 44 L C 0.355 177.312 176.870 0.146 0.000 1.032 44 L CA -0.053 54.802 54.840 0.025 0.000 0.810 44 L CB 1.808 43.802 42.059 -0.108 0.000 1.205 44 L HN 0.296 nan 8.230 nan 0.000 0.422 45 T N 1.595 116.258 114.554 0.182 0.000 2.771 45 T HA 0.260 4.611 4.350 0.001 0.000 0.281 45 T C 0.130 174.995 174.700 0.274 0.000 0.982 45 T CA -0.390 61.821 62.100 0.185 0.000 0.978 45 T CB 1.315 70.236 68.868 0.088 0.000 0.930 45 T HN 0.519 nan 8.240 nan 0.000 0.447 46 S N 2.859 118.690 115.700 0.219 0.000 2.549 46 S HA 0.331 4.802 4.470 0.001 0.000 0.279 46 S C 1.012 175.587 174.600 -0.041 0.000 1.321 46 S CA -0.622 57.548 58.200 -0.051 0.000 1.054 46 S CB 0.095 63.217 63.200 -0.130 0.000 0.899 46 S HN 0.614 nan 8.310 nan 0.000 0.497 47 L N 3.843 125.023 121.223 -0.072 0.000 2.435 47 L HA 0.482 4.823 4.340 0.001 0.000 0.195 47 L C -0.230 176.639 176.870 -0.002 0.000 1.072 47 L CA 0.270 55.120 54.840 0.017 0.000 0.833 47 L CB -0.008 42.117 42.059 0.110 0.000 1.081 47 L HN 0.468 nan 8.230 nan 0.000 0.485 48 L N 0.309 121.529 121.223 -0.005 0.000 2.466 48 L HA 0.462 4.802 4.340 0.001 0.000 0.258 48 L C -1.602 175.258 176.870 -0.016 0.000 0.973 48 L CA -0.458 54.389 54.840 0.012 0.000 0.826 48 L CB 3.213 45.308 42.059 0.060 0.000 1.372 48 L HN -0.145 nan 8.230 nan 0.000 0.409 49 L N 3.561 124.768 121.223 -0.027 0.000 2.376 49 L HA 0.589 4.930 4.340 0.001 0.000 0.275 49 L C -1.458 175.396 176.870 -0.026 0.000 0.987 49 L CA -0.397 54.410 54.840 -0.054 0.000 0.828 49 L CB 1.792 43.809 42.059 -0.070 0.000 1.249 49 L HN 0.574 nan 8.230 nan 0.000 0.409 50 I N 4.417 124.972 120.570 -0.025 0.000 2.355 50 I HA 0.336 4.507 4.170 0.001 0.000 0.288 50 I C 0.020 176.086 176.117 -0.084 0.000 0.999 50 I CA -0.055 61.230 61.300 -0.024 0.000 1.163 50 I CB 1.453 39.472 38.000 0.031 0.000 1.316 50 I HN 0.671 nan 8.210 nan 0.000 0.454 51 Q N 3.738 123.471 119.800 -0.111 0.000 2.394 51 Q HA 0.157 4.498 4.340 0.001 0.000 0.248 51 Q C 1.390 177.293 176.000 -0.163 0.000 0.992 51 Q CA 0.448 56.131 55.803 -0.200 0.000 0.888 51 Q CB 0.999 29.606 28.738 -0.217 0.000 1.257 51 Q HN 0.849 nan 8.270 nan 0.000 0.462 52 S N -0.222 115.350 115.700 -0.214 0.000 2.440 52 S HA -0.182 4.289 4.470 0.001 0.000 0.240 52 S C 1.515 176.073 174.600 -0.071 0.000 1.014 52 S CA 1.457 59.584 58.200 -0.122 0.000 0.980 52 S CB -0.197 62.934 63.200 -0.116 0.000 0.775 52 S HN 0.651 nan 8.310 nan 0.000 0.499 53 S N -0.378 115.270 115.700 -0.087 0.000 2.556 53 S HA 0.263 4.734 4.470 0.001 0.000 0.216 53 S C 0.384 174.965 174.600 -0.032 0.000 0.970 53 S CA -0.638 57.533 58.200 -0.048 0.000 0.912 53 S CB -0.042 63.128 63.200 -0.050 0.000 0.790 53 S HN 0.376 nan 8.310 nan 0.000 0.504 54 Q N 1.094 120.873 119.800 -0.035 0.000 2.301 54 Q HA 0.459 4.800 4.340 0.001 0.000 0.267 54 Q C 0.481 176.485 176.000 0.006 0.000 1.035 54 Q CA -0.484 55.309 55.803 -0.016 0.000 0.856 54 Q CB 1.851 30.574 28.738 -0.024 0.000 1.337 54 Q HN 0.380 nan 8.270 nan 0.000 0.450 55 R N 0.320 120.830 120.500 0.017 0.000 2.206 55 R HA 0.036 4.376 4.340 0.001 0.000 0.198 55 R C -0.041 176.290 176.300 0.051 0.000 0.986 55 R CA 0.872 56.994 56.100 0.036 0.000 1.029 55 R CB 0.772 31.091 30.300 0.031 0.000 0.966 55 R HN 0.802 nan 8.270 nan 0.000 0.487 56 E N -0.726 119.498 120.200 0.039 0.000 2.429 56 E HA 0.247 4.597 4.350 0.001 0.000 0.280 56 E C -1.597 175.022 176.600 0.033 0.000 1.068 56 E CA -1.090 55.340 56.400 0.050 0.000 0.837 56 E CB 1.221 30.951 29.700 0.050 0.000 1.357 56 E HN -0.148 nan 8.360 nan 0.000 0.455 57 Q N 0.337 120.159 119.800 0.037 0.000 2.340 57 Q HA 0.486 4.826 4.340 0.001 0.000 0.276 57 Q C -1.358 174.651 176.000 0.016 0.000 1.048 57 Q CA -0.705 55.110 55.803 0.021 0.000 0.832 57 Q CB 2.707 31.459 28.738 0.023 0.000 1.373 57 Q HN 0.724 nan 8.270 nan 0.000 0.409 58 T N 0.724 115.281 114.554 0.005 0.000 2.893 58 T HA 0.591 4.942 4.350 0.001 0.000 0.293 58 T C -0.901 173.798 174.700 -0.002 0.000 1.027 58 T CA -0.611 61.489 62.100 -0.001 0.000 0.988 58 T CB 1.604 70.468 68.868 -0.007 0.000 1.043 58 T HN 0.394 nan 8.240 nan 0.000 0.461 59 S N 1.566 117.264 115.700 -0.003 0.000 2.609 59 S HA 0.573 5.044 4.470 0.001 0.000 0.250 59 S C 0.615 175.214 174.600 -0.000 0.000 1.112 59 S CA 0.443 58.643 58.200 -0.000 0.000 1.102 59 S CB -0.121 63.081 63.200 0.004 0.000 1.124 59 S HN 1.412 nan 8.310 nan 0.000 0.460 60 G N 5.337 114.136 108.800 -0.002 0.000 2.596 60 G HA2 -0.321 3.639 3.960 0.001 0.000 0.304 60 G HA3 -0.321 3.639 3.960 0.001 0.000 0.304 60 G C 0.535 175.431 174.900 -0.007 0.000 1.189 60 G CA 0.570 45.669 45.100 -0.002 0.000 0.986 60 G HN 0.762 nan 8.290 nan 0.000 0.548 61 R N -0.276 120.221 120.500 -0.005 0.000 2.313 61 R HA 0.265 4.606 4.340 0.001 0.000 0.199 61 R C 0.114 176.405 176.300 -0.014 0.000 0.958 61 R CA 0.005 56.099 56.100 -0.011 0.000 1.047 61 R CB -0.117 30.178 30.300 -0.008 0.000 0.955 61 R HN 0.218 nan 8.270 nan 0.000 0.481 62 L N 1.080 122.296 121.223 -0.012 0.000 2.307 62 L HA 0.298 4.639 4.340 0.001 0.000 0.282 62 L C -0.094 176.765 176.870 -0.019 0.000 1.051 62 L CA -0.255 54.570 54.840 -0.026 0.000 0.804 62 L CB 1.223 43.269 42.059 -0.022 0.000 1.197 62 L HN 0.031 nan 8.230 nan 0.000 0.431 63 N N 2.183 120.876 118.700 -0.011 0.000 2.455 63 N HA 0.708 5.449 4.740 0.001 0.000 0.285 63 N C -1.973 173.571 175.510 0.057 0.000 1.080 63 N CA -0.300 52.769 53.050 0.031 0.000 0.932 63 N CB 2.324 40.835 38.487 0.040 0.000 1.610 63 N HN 0.657 nan 8.380 nan 0.000 0.493 64 A N 1.747 124.583 122.820 0.028 0.000 2.386 64 A HA 0.689 5.009 4.320 0.001 0.000 0.311 64 A C -0.452 177.200 177.584 0.114 0.000 1.068 64 A CA -0.548 51.492 52.037 0.006 0.000 0.743 64 A CB 1.272 20.228 19.000 -0.073 0.000 1.258 64 A HN 0.691 nan 8.150 nan 0.000 0.429 65 S N 0.908 116.698 115.700 0.150 0.000 2.621 65 S HA 0.824 5.294 4.470 0.001 0.000 0.302 65 S C -0.918 173.784 174.600 0.170 0.000 1.093 65 S CA -0.626 57.669 58.200 0.159 0.000 1.017 65 S CB 1.488 64.803 63.200 0.192 0.000 1.077 65 S HN 1.538 nan 8.310 nan 0.000 0.517 66 L N 1.536 122.846 121.223 0.145 0.000 2.409 66 L HA 0.672 5.013 4.340 0.001 0.000 0.272 66 L C -1.623 175.329 176.870 0.137 0.000 0.980 66 L CA -0.155 54.785 54.840 0.166 0.000 0.826 66 L CB 1.962 44.101 42.059 0.134 0.000 1.268 66 L HN 0.890 nan 8.230 nan 0.000 0.407 67 D N 3.611 124.100 120.400 0.147 0.000 2.456 67 D HA 0.191 4.832 4.640 0.001 0.000 0.287 67 D C 0.869 177.230 176.300 0.101 0.000 1.186 67 D CA -0.149 53.904 54.000 0.088 0.000 0.916 67 D CB 0.852 41.677 40.800 0.042 0.000 1.029 67 D HN 0.638 nan 8.370 nan 0.000 0.498 68 K N 0.471 120.968 120.400 0.161 0.000 2.044 68 K HA -0.213 4.107 4.320 0.001 0.000 0.210 68 K C 1.797 178.462 176.600 0.109 0.000 1.049 68 K CA 1.946 58.368 56.287 0.224 0.000 0.927 68 K CB 0.172 32.768 32.500 0.159 0.000 0.713 68 K HN 0.367 nan 8.250 nan 0.000 0.443 69 S N -0.407 115.323 115.700 0.051 0.000 2.383 69 S HA -0.106 4.365 4.470 0.001 0.000 0.229 69 S C 1.869 176.449 174.600 -0.034 0.000 1.030 69 S CA 1.686 59.894 58.200 0.015 0.000 1.002 69 S CB -0.176 63.032 63.200 0.012 0.000 0.829 69 S HN 0.192 nan 8.310 nan 0.000 0.467 70 S N 0.618 116.280 115.700 -0.063 0.000 2.593 70 S HA 0.447 4.917 4.470 0.001 0.000 0.217 70 S C 1.195 175.644 174.600 -0.251 0.000 0.966 70 S CA 0.291 58.423 58.200 -0.113 0.000 0.914 70 S CB -0.122 63.031 63.200 -0.079 0.000 0.776 70 S HN 1.131 nan 8.310 nan 0.000 0.523 71 G N 2.915 111.475 108.800 -0.400 0.000 2.295 71 G HA2 -0.282 3.679 3.960 0.001 0.000 0.287 71 G HA3 -0.282 3.679 3.960 0.001 0.000 0.287 71 G C -0.112 174.012 174.900 -1.293 0.000 1.055 71 G CA 0.470 44.926 45.100 -1.073 0.000 0.922 71 G HN 0.714 nan 8.290 nan 0.000 0.503 72 R N -2.209 117.857 120.500 -0.724 0.000 2.764 72 R HA 0.860 5.201 4.340 0.001 0.000 0.270 72 R C -0.887 175.489 176.300 0.127 0.000 1.014 72 R CA -0.389 55.554 56.100 -0.262 0.000 0.904 72 R CB 1.389 31.609 30.300 -0.134 0.000 1.236 72 R HN 0.676 nan 8.270 nan 0.000 0.466 73 S N -0.015 115.828 115.700 0.238 0.000 2.546 73 S HA 0.624 5.095 4.470 0.001 0.000 0.274 73 S C -1.433 173.342 174.600 0.291 0.000 1.121 73 S CA -0.484 57.910 58.200 0.322 0.000 0.887 73 S CB 2.273 65.741 63.200 0.447 0.000 1.094 73 S HN 0.602 nan 8.310 nan 0.000 0.474 74 T N 3.753 118.395 114.554 0.146 0.000 2.848 74 T HA 0.518 4.868 4.350 0.001 0.000 0.285 74 T C -1.322 173.112 174.700 -0.443 0.000 0.995 74 T CA -0.408 61.598 62.100 -0.157 0.000 0.970 74 T CB 1.236 69.888 68.868 -0.360 0.000 0.976 74 T HN 0.525 nan 8.240 nan 0.000 0.441 75 L N 4.324 125.107 121.223 -0.734 0.000 2.287 75 L HA 0.590 4.930 4.340 0.001 0.000 0.287 75 L C -1.649 174.773 176.870 -0.748 0.000 1.022 75 L CA -0.602 53.662 54.840 -0.961 0.000 0.814 75 L CB 0.188 41.204 42.059 -1.738 0.000 1.217 75 L HN 0.575 nan 8.230 nan 0.000 0.420 76 Y N 5.807 125.918 120.300 -0.315 0.000 2.341 76 Y HA 0.597 5.147 4.550 0.001 0.000 0.337 76 Y C -0.110 175.662 175.900 -0.213 0.000 1.014 76 Y CA -0.838 57.130 58.100 -0.220 0.000 1.111 76 Y CB 1.434 39.808 38.460 -0.142 0.000 1.194 76 Y HN 0.302 nan 8.280 nan 0.000 0.462 77 I N 3.332 123.873 120.570 -0.049 0.000 2.411 77 I HA 0.466 4.636 4.170 0.001 0.000 0.284 77 I C 0.071 176.169 176.117 -0.031 0.000 1.012 77 I CA -1.111 60.145 61.300 -0.073 0.000 1.119 77 I CB 0.852 38.764 38.000 -0.147 0.000 1.261 77 I HN 0.673 nan 8.210 nan 0.000 0.448 78 A N 4.702 127.510 122.820 -0.021 0.000 2.302 78 A HA 0.717 5.037 4.320 0.001 0.000 0.285 78 A C 0.948 178.518 177.584 -0.024 0.000 1.105 78 A CA 0.108 52.131 52.037 -0.023 0.000 0.816 78 A CB 0.569 19.551 19.000 -0.030 0.000 1.067 78 A HN 1.522 nan 8.150 nan 0.000 0.489 79 A N 1.631 124.436 122.820 -0.025 0.000 2.415 79 A HA 0.019 4.340 4.320 0.001 0.000 0.292 79 A C 0.851 178.424 177.584 -0.018 0.000 1.452 79 A CA 0.751 52.774 52.037 -0.024 0.000 0.750 79 A CB -2.503 16.483 19.000 -0.024 0.000 1.099 79 A HN 2.443 nan 8.150 nan 0.000 0.391 80 S N -0.260 115.428 115.700 -0.019 0.000 2.554 80 S HA 0.339 4.810 4.470 0.001 0.000 0.290 80 S C 0.043 174.642 174.600 -0.003 0.000 1.309 80 S CA 0.732 58.924 58.200 -0.014 0.000 1.047 80 S CB 0.522 63.709 63.200 -0.022 0.000 0.828 80 S HN 0.833 nan 8.310 nan 0.000 0.509 81 Q N 1.748 121.551 119.800 0.006 0.000 2.433 81 Q HA 0.369 4.709 4.340 0.001 0.000 0.279 81 Q C -2.278 173.728 176.000 0.011 0.000 1.105 81 Q CA -2.493 53.316 55.803 0.010 0.000 0.815 81 Q CB 1.591 30.336 28.738 0.012 0.000 1.403 81 Q HN 0.306 nan 8.270 nan 0.000 0.435 82 P HA -0.185 nan 4.420 nan 0.000 0.216 82 P C 1.078 178.382 177.300 0.007 0.000 1.150 82 P CA 1.610 64.707 63.100 -0.005 0.000 0.843 82 P CB 0.048 31.741 31.700 -0.012 0.000 0.787 83 G N -0.705 108.104 108.800 0.016 0.000 2.625 83 G HA2 -0.192 3.769 3.960 0.001 0.000 0.214 83 G HA3 -0.192 3.769 3.960 0.001 0.000 0.214 83 G C 0.994 175.925 174.900 0.051 0.000 1.132 83 G CA 0.470 45.585 45.100 0.026 0.000 0.782 83 G HN 0.212 nan 8.290 nan 0.000 0.538 84 D N 0.425 120.866 120.400 0.069 0.000 2.355 84 D HA 0.041 4.681 4.640 0.001 0.000 0.218 84 D C 0.978 177.394 176.300 0.194 0.000 1.004 84 D CA 0.184 54.270 54.000 0.143 0.000 0.880 84 D CB 0.176 41.045 40.800 0.114 0.000 0.911 84 D HN 0.079 nan 8.370 nan 0.000 0.528 85 S N 0.690 116.450 115.700 0.101 0.000 2.515 85 S HA 0.409 4.880 4.470 0.001 0.000 0.285 85 S C 0.380 175.038 174.600 0.097 0.000 1.265 85 S CA -0.107 58.147 58.200 0.091 0.000 1.079 85 S CB 0.825 64.035 63.200 0.017 0.000 0.877 85 S HN 0.380 nan 8.310 nan 0.000 0.493 86 A N 3.415 126.322 122.820 0.144 0.000 2.343 86 A HA 0.598 4.919 4.320 0.001 0.000 0.296 86 A C -0.749 176.897 177.584 0.103 0.000 1.020 86 A CA -0.963 51.099 52.037 0.041 0.000 0.579 86 A CB 0.381 19.306 19.000 -0.126 0.000 1.441 86 A HN 0.493 nan 8.150 nan 0.000 0.552 87 T N 1.246 115.807 114.554 0.012 0.000 2.767 87 T HA 0.598 4.949 4.350 0.001 0.000 0.288 87 T C -1.334 173.389 174.700 0.038 0.000 0.963 87 T CA 0.421 62.584 62.100 0.105 0.000 1.019 87 T CB 0.062 68.972 68.868 0.069 0.000 0.923 87 T HN 0.340 nan 8.240 nan 0.000 0.468 88 Y N 2.787 123.197 120.300 0.182 0.000 2.328 88 Y HA 0.554 5.104 4.550 0.001 0.000 0.337 88 Y C 0.128 176.231 175.900 0.338 0.000 1.008 88 Y CA -1.073 57.202 58.100 0.292 0.000 1.129 88 Y CB 0.819 39.463 38.460 0.308 0.000 1.185 88 Y HN 0.406 nan 8.280 nan 0.000 0.476 89 L N 3.451 124.938 121.223 0.441 0.000 2.346 89 L HA 0.594 4.935 4.340 0.001 0.000 0.274 89 L C -0.722 176.265 176.870 0.195 0.000 1.007 89 L CA -0.778 54.253 54.840 0.318 0.000 0.818 89 L CB 1.829 44.069 42.059 0.302 0.000 1.284 89 L HN 0.647 nan 8.230 nan 0.000 0.424 90 c N 2.852 121.365 118.600 -0.146 0.000 2.417 90 c HA 0.944 5.514 4.570 0.001 0.000 0.324 90 c C -0.024 173.829 174.090 -0.395 0.000 1.240 90 c CA -0.242 55.720 56.329 -0.613 0.000 1.632 90 c CB 0.519 42.450 42.510 -0.965 0.000 2.241 90 c HN 0.920 nan 8.230 nan 0.000 0.499 91 A N 4.484 127.013 122.820 -0.485 0.000 2.539 91 A HA 0.878 5.199 4.320 0.001 0.000 0.296 91 A C -0.788 176.514 177.584 -0.469 0.000 1.073 91 A CA -0.148 51.515 52.037 -0.624 0.000 0.700 91 A CB 1.485 19.733 19.000 -1.254 0.000 1.296 91 A HN 1.994 nan 8.150 nan 0.000 0.405 92 V N -1.101 118.566 119.914 -0.411 0.000 3.040 92 V HA 0.867 4.988 4.120 0.001 0.000 0.312 92 V C -0.737 175.224 176.094 -0.222 0.000 1.115 92 V CA -1.084 61.006 62.300 -0.350 0.000 0.998 92 V CB 1.995 33.525 31.823 -0.488 0.000 1.042 92 V HN 0.947 nan 8.190 nan 0.000 0.433 93 R N 2.079 122.494 120.500 -0.141 0.000 2.750 93 R HA 0.613 4.954 4.340 0.001 0.000 0.281 93 R C -2.963 173.314 176.300 -0.038 0.000 0.972 93 R CA -1.954 54.114 56.100 -0.054 0.000 0.912 93 R CB 2.821 33.136 30.300 0.026 0.000 1.187 93 R HN 0.631 nan 8.270 nan 0.000 0.464 94 P HA 0.068 nan 4.420 nan 0.000 0.275 94 P C 0.233 177.499 177.300 -0.057 0.000 1.227 94 P CA -0.089 62.975 63.100 -0.061 0.000 0.781 94 P CB 0.907 32.554 31.700 -0.089 0.000 0.906 95 T N -0.709 113.840 114.554 -0.008 0.000 3.067 95 T HA 0.046 4.396 4.350 0.001 0.000 0.261 95 T C 1.016 175.673 174.700 -0.072 0.000 1.110 95 T CA 0.508 62.624 62.100 0.027 0.000 1.113 95 T CB -0.312 68.605 68.868 0.081 0.000 0.917 95 T HN 0.673 nan 8.240 nan 0.000 0.499 96 S N -1.242 114.397 115.700 -0.101 0.000 2.705 96 S HA 0.715 5.186 4.470 0.001 0.000 0.280 96 S C 0.776 175.285 174.600 -0.151 0.000 1.174 96 S CA -0.204 57.920 58.200 -0.125 0.000 0.823 96 S CB 1.511 64.671 63.200 -0.066 0.000 1.162 96 S HN 0.685 nan 8.310 nan 0.000 0.487 97 G N -0.257 108.461 108.800 -0.137 0.000 2.349 97 G HA2 0.262 4.222 3.960 0.001 0.000 0.213 97 G HA3 0.262 4.222 3.960 0.001 0.000 0.213 97 G C 1.374 176.183 174.900 -0.152 0.000 1.044 97 G CA 0.683 45.710 45.100 -0.122 0.000 0.633 97 G HN 2.523 nan 8.290 nan 0.000 0.506 98 G N -0.524 108.107 108.800 -0.282 0.000 2.137 98 G HA2 0.047 4.008 3.960 0.001 0.000 0.237 98 G HA3 0.047 4.008 3.960 0.001 0.000 0.237 98 G C 1.317 176.097 174.900 -0.200 0.000 1.002 98 G CA 1.914 46.835 45.100 -0.299 0.000 0.702 98 G HN 2.292 nan 8.290 nan 0.000 0.515 99 S N -1.656 113.904 115.700 -0.234 0.000 2.545 99 S HA 0.277 4.747 4.470 0.001 0.000 0.232 99 S C 1.415 176.107 174.600 0.152 0.000 1.070 99 S CA 1.314 59.514 58.200 -0.001 0.000 0.923 99 S CB 0.053 63.245 63.200 -0.013 0.000 0.806 99 S HN 1.393 nan 8.310 nan 0.000 0.506 100 Y N 0.219 120.494 120.300 -0.042 0.000 4.929 100 Y HA -0.194 4.357 4.550 0.001 0.000 0.253 100 Y C 0.296 176.182 175.900 -0.024 0.000 0.946 100 Y CA 0.321 58.390 58.100 -0.051 0.000 1.905 100 Y CB -2.331 36.097 38.460 -0.054 0.000 1.400 100 Y HN 0.323 nan 8.280 nan 0.000 0.531 101 I N 3.797 124.428 120.570 0.101 0.000 2.598 101 I HA 0.064 4.234 4.170 0.001 0.000 0.284 101 I C -1.780 174.369 176.117 0.053 0.000 1.140 101 I CA -1.313 60.035 61.300 0.080 0.000 1.420 101 I CB 0.386 38.422 38.000 0.059 0.000 1.387 101 I HN -0.190 nan 8.210 nan 0.000 0.553 102 P HA 0.246 nan 4.420 nan 0.000 0.276 102 P C -0.904 176.416 177.300 0.033 0.000 1.244 102 P CA -0.433 62.673 63.100 0.011 0.000 0.801 102 P CB 0.794 32.505 31.700 0.017 0.000 1.006 103 T N 1.841 116.355 114.554 -0.067 0.000 2.809 103 T HA 0.505 4.856 4.350 0.001 0.000 0.284 103 T C -0.636 174.015 174.700 -0.082 0.000 0.992 103 T CA -0.066 62.033 62.100 -0.002 0.000 0.957 103 T CB -0.096 68.761 68.868 -0.019 0.000 0.942 103 T HN 0.065 nan 8.240 nan 0.000 0.439 104 F N 1.488 121.414 119.950 -0.040 0.000 2.425 104 F HA 0.649 5.177 4.527 0.001 0.000 0.331 104 F C 1.193 176.969 175.800 -0.040 0.000 1.085 104 F CA -0.392 57.577 58.000 -0.052 0.000 1.028 104 F CB 1.241 40.198 39.000 -0.072 0.000 1.177 104 F HN 0.633 nan 8.300 nan 0.000 0.487 105 G N 1.445 110.324 108.800 0.131 0.000 2.528 105 G HA2 0.269 4.230 3.960 0.001 0.000 0.289 105 G HA3 0.269 4.230 3.960 0.001 0.000 0.289 105 G C 0.600 175.572 174.900 0.119 0.000 1.192 105 G CA -0.592 44.559 45.100 0.085 0.000 0.921 105 G HN 0.515 nan 8.290 nan 0.000 0.512 106 R N 0.009 120.561 120.500 0.086 0.000 2.280 106 R HA 0.131 4.472 4.340 0.001 0.000 0.207 106 R C 1.392 177.745 176.300 0.088 0.000 1.043 106 R CA 0.738 56.882 56.100 0.073 0.000 1.006 106 R CB -0.829 29.505 30.300 0.056 0.000 0.885 106 R HN 1.166 nan 8.270 nan 0.000 0.467 107 G N 0.025 108.895 108.800 0.117 0.000 2.690 107 G HA2 -0.204 3.756 3.960 0.001 0.000 0.686 107 G HA3 -0.204 3.756 3.960 0.001 0.000 0.686 107 G C -0.810 174.189 174.900 0.166 0.000 1.277 107 G CA -0.566 44.630 45.100 0.160 0.000 0.799 107 G HN 0.083 nan 8.290 nan 0.000 0.613 108 T N 1.395 116.087 114.554 0.230 0.000 2.770 108 T HA 0.637 4.987 4.350 0.001 0.000 0.283 108 T C 0.666 175.496 174.700 0.217 0.000 0.988 108 T CA 0.290 62.509 62.100 0.198 0.000 0.957 108 T CB 1.150 70.138 68.868 0.199 0.000 0.930 108 T HN 1.568 nan 8.240 nan 0.000 0.443 109 S N 3.887 119.679 115.700 0.154 0.000 2.474 109 S HA 0.523 4.994 4.470 0.001 0.000 0.276 109 S C -0.309 174.373 174.600 0.137 0.000 1.227 109 S CA -0.886 57.401 58.200 0.145 0.000 1.050 109 S CB 0.327 63.587 63.200 0.098 0.000 0.939 109 S HN 0.537 nan 8.310 nan 0.000 0.490 110 L N 4.006 125.335 121.223 0.176 0.000 2.322 110 L HA 0.802 5.143 4.340 0.001 0.000 0.281 110 L C -1.012 175.897 176.870 0.065 0.000 1.014 110 L CA -0.960 53.948 54.840 0.114 0.000 0.815 110 L CB 1.541 43.668 42.059 0.112 0.000 1.247 110 L HN 0.814 nan 8.230 nan 0.000 0.421 111 I N 5.791 126.353 120.570 -0.013 0.000 2.418 111 I HA 0.528 4.699 4.170 0.001 0.000 0.287 111 I C -1.359 174.627 176.117 -0.218 0.000 1.008 111 I CA -0.406 60.815 61.300 -0.132 0.000 1.104 111 I CB 1.799 39.678 38.000 -0.201 0.000 1.264 111 I HN 0.326 nan 8.210 nan 0.000 0.438 112 V N 8.053 127.855 119.914 -0.186 0.000 2.311 112 V HA 0.372 4.493 4.120 0.001 0.000 0.275 112 V C -0.066 175.928 176.094 -0.167 0.000 1.022 112 V CA -0.634 61.593 62.300 -0.123 0.000 0.830 112 V CB 0.626 32.428 31.823 -0.035 0.000 1.012 112 V HN 0.579 nan 8.190 nan 0.000 0.452 113 H N 5.379 124.471 119.070 0.037 0.000 2.767 113 H HA 0.223 4.779 4.556 0.001 0.000 0.316 113 H C -2.324 173.021 175.328 0.028 0.000 1.059 113 H CA -1.881 54.187 56.048 0.032 0.000 1.461 113 H CB 1.191 30.977 29.762 0.041 0.000 1.475 113 H HN 0.398 nan 8.280 nan 0.000 0.531 114 P HA -0.049 nan 4.420 nan 0.000 0.269 114 P C -0.490 176.852 177.300 0.071 0.000 1.209 114 P CA 0.127 63.253 63.100 0.043 0.000 0.776 114 P CB 0.260 31.932 31.700 -0.045 0.000 0.876 115 Y N 3.469 123.745 120.300 -0.040 0.000 2.383 115 Y HA 0.410 4.961 4.550 0.001 0.000 0.344 115 Y C -0.509 175.341 175.900 -0.083 0.000 0.986 115 Y CA -0.583 57.492 58.100 -0.041 0.000 1.175 115 Y CB 0.144 38.587 38.460 -0.028 0.000 1.152 115 Y HN 0.157 nan 8.280 nan 0.000 0.511 116 I N 6.858 127.059 120.570 -0.614 0.000 2.287 116 I HA 0.120 4.290 4.170 0.001 0.000 0.290 116 I C 1.083 176.764 176.117 -0.726 0.000 1.069 116 I CA 0.007 60.983 61.300 -0.540 0.000 1.237 116 I CB 1.190 38.972 38.000 -0.363 0.000 1.418 116 I HN 0.733 nan 8.210 nan 0.000 0.481 117 Q N 3.513 122.974 119.800 -0.565 0.000 2.030 117 Q HA -0.070 4.271 4.340 0.001 0.000 0.204 117 Q C 0.089 175.983 176.000 -0.178 0.000 0.986 117 Q CA 1.569 57.179 55.803 -0.323 0.000 0.843 117 Q CB 0.118 28.850 28.738 -0.011 0.000 0.904 117 Q HN 0.576 nan 8.270 nan 0.000 0.420 118 N N 0.929 119.563 118.700 -0.111 0.000 2.804 118 N HA 0.284 5.024 4.740 0.001 0.000 0.251 118 N C -2.593 172.891 175.510 -0.044 0.000 1.250 118 N CA -1.016 52.006 53.050 -0.046 0.000 0.820 118 N CB 1.478 39.975 38.487 0.016 0.000 1.156 118 N HN 0.033 nan 8.380 nan 0.000 0.512 119 P HA 0.051 nan 4.420 nan 0.000 0.266 119 P C -0.148 177.148 177.300 -0.006 0.000 1.193 119 P CA 0.398 63.464 63.100 -0.057 0.000 0.770 119 P CB 0.756 32.426 31.700 -0.049 0.000 0.836 120 D N 1.719 122.127 120.400 0.013 0.000 3.220 120 D HA 0.137 4.778 4.640 0.001 0.000 0.309 120 D C -2.552 173.789 176.300 0.069 0.000 1.276 120 D CA -1.633 52.392 54.000 0.041 0.000 0.736 120 D CB 0.156 40.987 40.800 0.050 0.000 1.304 120 D HN 0.147 nan 8.370 nan 0.000 0.582 121 P HA 0.267 nan 4.420 nan 0.000 0.260 121 P C -0.696 176.665 177.300 0.101 0.000 1.172 121 P CA 0.178 63.364 63.100 0.143 0.000 0.760 121 P CB 0.984 32.814 31.700 0.216 0.000 0.773 122 A N 3.288 126.128 122.820 0.034 0.000 2.612 122 A HA 0.587 4.907 4.320 0.001 0.000 0.293 122 A C -1.350 175.971 177.584 -0.437 0.000 1.075 122 A CA -0.590 51.277 52.037 -0.283 0.000 0.680 122 A CB 1.615 20.404 19.000 -0.350 0.000 1.279 122 A HN 0.256 nan 8.150 nan 0.000 0.411 123 V N 2.060 121.496 119.914 -0.796 0.000 2.376 123 V HA 0.495 4.616 4.120 0.001 0.000 0.287 123 V C -1.372 174.423 176.094 -0.499 0.000 1.015 123 V CA -0.310 61.672 62.300 -0.529 0.000 0.834 123 V CB 0.654 32.130 31.823 -0.579 0.000 1.001 123 V HN 0.737 nan 8.190 nan 0.000 0.428 124 Y N 2.276 122.604 120.300 0.047 0.000 2.457 124 Y HA 0.596 5.147 4.550 0.001 0.000 0.333 124 Y C 0.316 176.282 175.900 0.109 0.000 1.119 124 Y CA -0.863 57.271 58.100 0.056 0.000 1.143 124 Y CB 1.519 40.024 38.460 0.075 0.000 1.230 124 Y HN 0.561 nan 8.280 nan 0.000 0.469 125 Q N 3.065 123.024 119.800 0.265 0.000 2.307 125 Q HA 0.609 4.949 4.340 0.001 0.000 0.262 125 Q C -1.903 174.200 176.000 0.173 0.000 0.961 125 Q CA -0.536 55.389 55.803 0.203 0.000 0.882 125 Q CB 0.783 29.611 28.738 0.150 0.000 1.264 125 Q HN 0.698 nan 8.270 nan 0.000 0.446 126 L N 3.511 124.831 121.223 0.162 0.000 2.346 126 L HA 0.658 4.999 4.340 0.001 0.000 0.276 126 L C -0.186 176.739 176.870 0.092 0.000 1.006 126 L CA -0.974 53.932 54.840 0.110 0.000 0.817 126 L CB 1.770 43.889 42.059 0.099 0.000 1.272 126 L HN 0.593 nan 8.230 nan 0.000 0.421 127 R N 0.660 121.200 120.500 0.065 0.000 2.540 127 R HA 0.247 4.587 4.340 0.001 0.000 0.287 127 R C -0.599 175.721 176.300 0.032 0.000 0.980 127 R CA -0.948 55.185 56.100 0.054 0.000 0.966 127 R CB 1.630 31.960 30.300 0.049 0.000 1.106 127 R HN 0.531 nan 8.270 nan 0.000 0.480 128 D N 0.902 121.318 120.400 0.026 0.000 2.493 128 D HA -0.073 4.568 4.640 0.001 0.000 0.240 128 D C 0.950 177.254 176.300 0.007 0.000 1.142 128 D CA 0.405 54.409 54.000 0.007 0.000 0.872 128 D CB 1.050 41.852 40.800 0.005 0.000 1.173 128 D HN 0.588 nan 8.370 nan 0.000 0.467 129 S N 3.497 119.197 115.700 -0.001 0.000 2.447 129 S HA -0.175 4.295 4.470 0.001 0.000 0.233 129 S C 1.603 176.203 174.600 0.000 0.000 1.006 129 S CA 0.904 59.104 58.200 -0.001 0.000 0.957 129 S CB 0.060 63.257 63.200 -0.006 0.000 0.773 129 S HN 0.612 nan 8.310 nan 0.000 0.507 130 K N 1.505 121.905 120.400 -0.002 0.000 2.242 130 K HA 0.087 4.408 4.320 0.001 0.000 0.200 130 K C -0.111 176.493 176.600 0.005 0.000 1.050 130 K CA 0.868 57.154 56.287 -0.000 0.000 0.981 130 K CB 0.291 32.788 32.500 -0.004 0.000 0.795 130 K HN 0.485 nan 8.250 nan 0.000 0.477 131 S N -0.297 115.408 115.700 0.009 0.000 2.776 131 S HA 0.227 4.698 4.470 0.001 0.000 0.284 131 S C -0.112 174.501 174.600 0.022 0.000 1.160 131 S CA -0.886 57.323 58.200 0.015 0.000 1.051 131 S CB 1.744 64.954 63.200 0.016 0.000 1.037 131 S HN 0.081 nan 8.310 nan 0.000 0.485 132 S N 1.918 117.633 115.700 0.024 0.000 2.584 132 S HA -0.110 4.361 4.470 0.001 0.000 0.240 132 S C 1.440 176.063 174.600 0.038 0.000 0.975 132 S CA 0.938 59.157 58.200 0.030 0.000 0.949 132 S CB -0.318 62.898 63.200 0.027 0.000 0.761 132 S HN 0.872 nan 8.310 nan 0.000 0.536 133 D N 2.232 122.654 120.400 0.037 0.000 2.103 133 D HA -0.086 4.554 4.640 0.001 0.000 0.199 133 D C 0.715 177.050 176.300 0.057 0.000 0.978 133 D CA 0.819 54.845 54.000 0.043 0.000 0.829 133 D CB 0.217 41.038 40.800 0.036 0.000 0.981 133 D HN 0.509 nan 8.370 nan 0.000 0.464 134 K N 0.064 120.497 120.400 0.055 0.000 2.118 134 K HA 0.506 4.827 4.320 0.001 0.000 0.254 134 K C -0.397 176.250 176.600 0.079 0.000 0.961 134 K CA -0.803 55.527 56.287 0.072 0.000 0.876 134 K CB 2.079 34.612 32.500 0.056 0.000 1.077 134 K HN 0.051 nan 8.250 nan 0.000 0.440 135 S N -0.476 115.294 115.700 0.116 0.000 2.688 135 S HA 0.659 5.130 4.470 0.001 0.000 0.275 135 S C -0.616 174.100 174.600 0.192 0.000 1.175 135 S CA -0.546 57.734 58.200 0.132 0.000 0.818 135 S CB 1.209 64.498 63.200 0.148 0.000 1.157 135 S HN 0.883 nan 8.310 nan 0.000 0.482 136 V N -2.845 117.195 119.914 0.211 0.000 3.130 136 V HA 0.867 4.988 4.120 0.001 0.000 0.310 136 V C -0.795 175.505 176.094 0.344 0.000 1.158 136 V CA -0.931 61.551 62.300 0.304 0.000 1.029 136 V CB 1.026 32.965 31.823 0.194 0.000 1.057 136 V HN 1.199 nan 8.190 nan 0.000 0.436 137 c N 2.844 121.713 118.600 0.448 0.000 2.351 137 c HA 0.790 5.361 4.570 0.001 0.000 0.326 137 c C -0.260 174.141 174.090 0.518 0.000 1.272 137 c CA -0.360 56.236 56.329 0.445 0.000 1.650 137 c CB 0.434 43.218 42.510 0.457 0.000 2.257 137 c HN 0.912 nan 8.230 nan 0.000 0.505 138 L N 4.517 125.999 121.223 0.432 0.000 2.298 138 L HA 0.614 4.955 4.340 0.001 0.000 0.284 138 L C -0.892 176.187 176.870 0.348 0.000 1.013 138 L CA -0.125 54.961 54.840 0.409 0.000 0.824 138 L CB 0.424 42.688 42.059 0.342 0.000 1.221 138 L HN 0.613 nan 8.230 nan 0.000 0.418 139 F N 5.053 125.034 119.950 0.052 0.000 2.391 139 F HA 0.698 5.226 4.527 0.001 0.000 0.359 139 F C -0.113 175.772 175.800 0.142 0.000 1.122 139 F CA -0.218 57.641 58.000 -0.234 0.000 1.120 139 F CB 0.933 39.307 39.000 -1.044 0.000 1.142 139 F HN 0.608 nan 8.300 nan 0.000 0.483 140 T N 3.564 118.118 114.554 -0.000 0.000 2.841 140 T HA 0.394 4.745 4.350 0.001 0.000 0.296 140 T C -0.868 173.713 174.700 -0.198 0.000 1.166 140 T CA -0.329 61.691 62.100 -0.132 0.000 1.007 140 T CB 1.065 69.975 68.868 0.071 0.000 1.253 140 T HN 0.539 nan 8.240 nan 0.000 0.511 141 D N 0.034 120.215 120.400 -0.366 0.000 3.041 141 D HA -0.134 4.507 4.640 0.001 0.000 0.220 141 D C -0.116 176.023 176.300 -0.268 0.000 1.157 141 D CA 1.398 55.242 54.000 -0.260 0.000 0.876 141 D CB -2.178 38.621 40.800 -0.002 0.000 1.107 141 D HN 0.496 nan 8.370 nan 0.000 0.422 142 F N 0.557 120.319 119.950 -0.314 0.000 2.370 142 F HA 0.524 5.052 4.527 0.001 0.000 0.324 142 F C 1.129 176.812 175.800 -0.195 0.000 1.116 142 F CA -1.362 56.483 58.000 -0.259 0.000 1.123 142 F CB 0.538 39.304 39.000 -0.390 0.000 1.238 142 F HN -0.200 nan 8.300 nan 0.000 0.536 143 D N -0.302 120.132 120.400 0.057 0.000 2.478 143 D HA 0.171 4.812 4.640 0.001 0.000 0.269 143 D C 1.233 177.570 176.300 0.061 0.000 1.232 143 D CA -0.130 53.850 54.000 -0.033 0.000 1.059 143 D CB 0.332 41.094 40.800 -0.064 0.000 1.104 143 D HN 0.594 nan 8.370 nan 0.000 0.566 144 S N -1.155 114.543 115.700 -0.003 0.000 2.440 144 S HA -0.277 4.193 4.470 0.001 0.000 0.238 144 S C 1.581 176.148 174.600 -0.055 0.000 1.010 144 S CA 1.026 59.217 58.200 -0.016 0.000 0.972 144 S CB -0.754 62.413 63.200 -0.054 0.000 0.774 144 S HN 0.573 nan 8.310 nan 0.000 0.501 145 Q N 1.138 120.930 119.800 -0.014 0.000 2.291 145 Q HA -0.012 4.329 4.340 0.001 0.000 0.206 145 Q C 1.151 177.153 176.000 0.004 0.000 0.976 145 Q CA 1.230 57.022 55.803 -0.018 0.000 0.875 145 Q CB -0.356 28.383 28.738 0.002 0.000 0.927 145 Q HN 0.697 nan 8.270 nan 0.000 0.450 146 T N 0.638 115.220 114.554 0.047 0.000 2.882 146 T HA 0.209 4.560 4.350 0.001 0.000 0.287 146 T C -0.333 174.370 174.700 0.004 0.000 0.992 146 T CA -0.821 61.282 62.100 0.006 0.000 1.076 146 T CB 0.761 69.589 68.868 -0.067 0.000 0.961 146 T HN 0.000 nan 8.240 nan 0.000 0.490 147 N N 3.122 121.821 118.700 -0.002 0.000 2.321 147 N HA 0.426 5.166 4.740 0.001 0.000 0.299 147 N C -1.103 174.429 175.510 0.036 0.000 1.048 147 N CA -0.500 52.572 53.050 0.037 0.000 0.836 147 N CB 2.141 40.656 38.487 0.046 0.000 1.269 147 N HN 0.455 nan 8.380 nan 0.000 0.486 148 V N 1.676 121.641 119.914 0.085 0.000 2.364 148 V HA 0.272 4.392 4.120 0.001 0.000 0.272 148 V C 0.344 176.522 176.094 0.141 0.000 1.036 148 V CA -0.401 61.985 62.300 0.144 0.000 0.880 148 V CB 0.961 32.922 31.823 0.231 0.000 0.991 148 V HN 0.594 nan 8.190 nan 0.000 0.460 149 S N 3.977 119.751 115.700 0.124 0.000 2.654 149 S HA 0.457 4.927 4.470 0.001 0.000 0.283 149 S C -0.134 174.508 174.600 0.070 0.000 1.180 149 S CA -0.754 57.495 58.200 0.082 0.000 1.021 149 S CB 1.331 64.560 63.200 0.050 0.000 1.018 149 S HN 0.686 nan 8.310 nan 0.000 0.532 150 Q N 1.126 120.948 119.800 0.037 0.000 2.471 150 Q HA 0.235 4.576 4.340 0.001 0.000 0.223 150 Q C 0.428 176.406 176.000 -0.037 0.000 1.045 150 Q CA -0.005 55.799 55.803 0.001 0.000 0.956 150 Q CB 0.653 29.388 28.738 -0.005 0.000 1.249 150 Q HN 0.669 nan 8.270 nan 0.000 0.549 151 S N -0.049 115.597 115.700 -0.089 0.000 2.592 151 S HA 0.092 4.563 4.470 0.001 0.000 0.271 151 S C 0.597 175.143 174.600 -0.090 0.000 1.326 151 S CA -0.458 57.675 58.200 -0.112 0.000 1.024 151 S CB 0.425 63.514 63.200 -0.184 0.000 0.921 151 S HN 0.492 nan 8.310 nan 0.000 0.527 152 K N 1.849 122.202 120.400 -0.077 0.000 2.426 152 K HA 0.335 4.656 4.320 0.001 0.000 0.193 152 K C -0.374 176.180 176.600 -0.077 0.000 1.028 152 K CA 0.344 56.593 56.287 -0.063 0.000 1.047 152 K CB -0.006 32.465 32.500 -0.048 0.000 0.821 152 K HN 0.314 nan 8.250 nan 0.000 0.513 153 D N 0.728 121.065 120.400 -0.104 0.000 2.163 153 D HA 0.123 4.763 4.640 0.001 0.000 0.248 153 D C -0.757 175.440 176.300 -0.172 0.000 1.035 153 D CA -0.313 53.615 54.000 -0.120 0.000 0.872 153 D CB 1.881 42.612 40.800 -0.115 0.000 1.183 153 D HN 0.055 nan 8.370 nan 0.000 0.445 154 S N 0.828 116.439 115.700 -0.149 0.000 2.576 154 S HA 0.049 4.519 4.470 0.001 0.000 0.276 154 S C 0.129 174.572 174.600 -0.262 0.000 1.339 154 S CA -0.039 58.061 58.200 -0.166 0.000 1.039 154 S CB 0.289 63.429 63.200 -0.100 0.000 0.902 154 S HN 0.451 nan 8.310 nan 0.000 0.516 155 D N 0.128 120.318 120.400 -0.350 0.000 3.041 155 D HA -0.131 4.509 4.640 0.001 0.000 0.220 155 D C -0.740 174.899 176.300 -1.102 0.000 1.157 155 D CA 0.656 54.316 54.000 -0.566 0.000 0.876 155 D CB -1.612 39.034 40.800 -0.257 0.000 1.107 155 D HN 0.258 nan 8.370 nan 0.000 0.422 156 V N 1.208 120.485 119.914 -1.061 0.000 2.409 156 V HA 0.386 4.506 4.120 0.001 0.000 0.291 156 V C -0.319 175.076 176.094 -1.165 0.000 1.020 156 V CA -0.739 60.921 62.300 -1.066 0.000 0.848 156 V CB 1.342 32.843 31.823 -0.536 0.000 0.990 156 V HN -0.025 nan 8.190 nan 0.000 0.430 157 Y N 5.167 124.961 120.300 -0.844 0.000 2.331 157 Y HA 0.745 5.296 4.550 0.001 0.000 0.338 157 Y C 0.050 175.514 175.900 -0.726 0.000 0.992 157 Y CA -1.145 56.391 58.100 -0.939 0.000 1.121 157 Y CB 1.291 38.719 38.460 -1.718 0.000 1.184 157 Y HN 0.398 nan 8.280 nan 0.000 0.469 158 I N 3.121 123.554 120.570 -0.229 0.000 2.534 158 I HA 0.341 4.512 4.170 0.001 0.000 0.288 158 I C -0.173 176.015 176.117 0.120 0.000 1.077 158 I CA -0.849 60.437 61.300 -0.022 0.000 1.051 158 I CB 2.478 40.450 38.000 -0.048 0.000 1.234 158 I HN 0.691 nan 8.210 nan 0.000 0.425 159 T N 0.197 114.911 114.554 0.266 0.000 2.881 159 T HA 0.373 4.723 4.350 0.001 0.000 0.278 159 T C -0.331 174.525 174.700 0.259 0.000 0.982 159 T CA -0.617 61.642 62.100 0.265 0.000 0.989 159 T CB 2.080 71.139 68.868 0.317 0.000 1.058 159 T HN 0.464 nan 8.240 nan 0.000 0.529 160 D N -0.076 120.452 120.400 0.212 0.000 2.423 160 D HA 0.218 4.858 4.640 0.001 0.000 0.255 160 D C 0.049 176.488 176.300 0.232 0.000 1.174 160 D CA -0.719 53.406 54.000 0.208 0.000 1.008 160 D CB 0.833 41.728 40.800 0.159 0.000 1.101 160 D HN 0.731 nan 8.370 nan 0.000 0.516 161 K N 0.046 120.594 120.400 0.247 0.000 2.451 161 K HA 0.213 4.533 4.320 0.001 0.000 0.280 161 K C -0.725 175.970 176.600 0.159 0.000 1.020 161 K CA -0.462 55.986 56.287 0.267 0.000 1.008 161 K CB 0.356 33.069 32.500 0.355 0.000 0.917 161 K HN 0.211 nan 8.250 nan 0.000 0.478 162 C N 3.767 123.131 119.300 0.107 0.000 2.455 162 C HA 0.489 4.949 4.460 0.001 0.000 0.320 162 C C -0.429 174.555 174.990 -0.010 0.000 1.226 162 C CA -0.641 58.411 59.018 0.057 0.000 1.569 162 C CB 1.112 28.894 27.740 0.070 0.000 2.200 162 C HN 0.753 nan 8.230 nan 0.000 0.491 163 V N 6.440 126.340 119.914 -0.024 0.000 2.394 163 V HA 0.814 4.935 4.120 0.001 0.000 0.282 163 V C -0.560 175.503 176.094 -0.051 0.000 1.031 163 V CA -0.416 61.842 62.300 -0.071 0.000 0.881 163 V CB 1.116 32.896 31.823 -0.071 0.000 0.982 163 V HN 0.861 nan 8.190 nan 0.000 0.451 164 L N 2.241 123.426 121.223 -0.064 0.000 2.334 164 L HA 0.842 5.183 4.340 0.001 0.000 0.273 164 L C -0.520 176.330 176.870 -0.033 0.000 1.013 164 L CA -0.258 54.566 54.840 -0.026 0.000 0.816 164 L CB 1.758 43.818 42.059 0.003 0.000 1.278 164 L HN 0.693 nan 8.230 nan 0.000 0.431 165 D N 3.441 123.840 120.400 -0.003 0.000 2.492 165 D HA 0.413 5.054 4.640 0.001 0.000 0.248 165 D C -1.136 175.196 176.300 0.053 0.000 1.101 165 D CA -0.251 53.753 54.000 0.007 0.000 0.840 165 D CB 1.687 42.484 40.800 -0.004 0.000 1.209 165 D HN 0.756 nan 8.370 nan 0.000 0.524 166 M N 4.781 124.447 119.600 0.111 0.000 2.754 166 M HA 0.220 4.700 4.480 0.001 0.000 0.327 166 M C 1.480 177.839 176.300 0.098 0.000 1.288 166 M CA -0.742 54.629 55.300 0.119 0.000 1.324 166 M CB 1.061 33.772 32.600 0.185 0.000 1.169 166 M HN 0.087 nan 8.290 nan 0.000 0.494 167 R N 0.745 121.280 120.500 0.058 0.000 2.112 167 R HA -0.155 4.185 4.340 0.001 0.000 0.242 167 R C 2.278 178.604 176.300 0.044 0.000 1.137 167 R CA 2.219 58.346 56.100 0.045 0.000 0.944 167 R CB -1.059 29.258 30.300 0.029 0.000 0.857 167 R HN 0.721 nan 8.270 nan 0.000 0.435 168 S N -0.135 115.586 115.700 0.034 0.000 2.440 168 S HA -0.125 4.345 4.470 0.001 0.000 0.238 168 S C 1.822 176.440 174.600 0.030 0.000 1.010 168 S CA 1.329 59.544 58.200 0.025 0.000 0.972 168 S CB -0.155 63.054 63.200 0.014 0.000 0.774 168 S HN 0.316 nan 8.310 nan 0.000 0.501 169 M N 0.618 120.248 119.600 0.050 0.000 2.333 169 M HA 0.236 4.716 4.480 0.001 0.000 0.257 169 M C 0.267 176.633 176.300 0.109 0.000 1.078 169 M CA 0.351 55.687 55.300 0.059 0.000 1.005 169 M CB -0.097 32.525 32.600 0.036 0.000 1.444 169 M HN 0.239 nan 8.290 nan 0.000 0.496 170 D N 1.458 121.920 120.400 0.102 0.000 2.689 170 D HA -0.248 4.393 4.640 0.001 0.000 0.237 170 D C -1.065 175.331 176.300 0.161 0.000 1.148 170 D CA 0.642 54.701 54.000 0.097 0.000 0.656 170 D CB -0.872 39.971 40.800 0.072 0.000 1.050 170 D HN 0.389 nan 8.370 nan 0.000 0.426 171 F N 0.459 120.405 119.950 -0.008 0.000 2.561 171 F HA 0.519 5.047 4.527 0.001 0.000 0.313 171 F C -0.765 175.019 175.800 -0.027 0.000 1.126 171 F CA -0.780 57.209 58.000 -0.018 0.000 0.918 171 F CB 1.154 40.139 39.000 -0.024 0.000 1.199 171 F HN 0.019 nan 8.300 nan 0.000 0.444 172 K N 3.086 123.005 120.400 -0.802 0.000 2.395 172 K HA 0.900 5.221 4.320 0.001 0.000 0.247 172 K C -1.601 174.455 176.600 -0.906 0.000 0.973 172 K CA -0.814 55.121 56.287 -0.587 0.000 0.828 172 K CB 2.177 34.494 32.500 -0.305 0.000 1.272 172 K HN 0.681 nan 8.250 nan 0.000 0.439 173 S N 0.717 116.127 115.700 -0.484 0.000 2.537 173 S HA 0.405 4.875 4.470 0.001 0.000 0.271 173 S C -1.268 173.131 174.600 -0.336 0.000 1.148 173 S CA -1.142 56.806 58.200 -0.420 0.000 0.868 173 S CB 1.106 64.181 63.200 -0.207 0.000 1.115 173 S HN 0.643 nan 8.310 nan 0.000 0.461 174 N N 1.330 119.721 118.700 -0.515 0.000 2.495 174 N HA 0.783 5.523 4.740 0.001 0.000 0.280 174 N C -0.570 174.533 175.510 -0.678 0.000 1.168 174 N CA -0.280 52.394 53.050 -0.626 0.000 0.978 174 N CB 1.722 39.588 38.487 -1.036 0.000 1.191 174 N HN 1.002 nan 8.380 nan 0.000 0.497 175 S N -1.329 114.170 115.700 -0.335 0.000 2.565 175 S HA 0.789 5.260 4.470 0.001 0.000 0.274 175 S C -1.661 173.059 174.600 0.200 0.000 1.144 175 S CA -0.996 57.169 58.200 -0.058 0.000 0.849 175 S CB 1.342 64.545 63.200 0.005 0.000 1.103 175 S HN 0.725 nan 8.310 nan 0.000 0.455 176 A N 1.205 124.224 122.820 0.331 0.000 2.475 176 A HA 0.879 5.200 4.320 0.001 0.000 0.301 176 A C -1.177 176.721 177.584 0.524 0.000 1.059 176 A CA -0.829 51.464 52.037 0.426 0.000 0.710 176 A CB 1.787 21.096 19.000 0.515 0.000 1.288 176 A HN 1.366 nan 8.150 nan 0.000 0.408 177 V N 0.395 120.630 119.914 0.536 0.000 2.680 177 V HA 0.855 4.975 4.120 0.001 0.000 0.309 177 V C 0.227 176.696 176.094 0.626 0.000 1.052 177 V CA -0.099 62.550 62.300 0.583 0.000 0.908 177 V CB 1.666 33.749 31.823 0.433 0.000 1.001 177 V HN 1.551 nan 8.190 nan 0.000 0.431 178 A N 3.865 127.043 122.820 0.596 0.000 2.449 178 A HA 0.992 5.312 4.320 0.001 0.000 0.302 178 A C -1.436 176.474 177.584 0.544 0.000 1.048 178 A CA -0.579 51.667 52.037 0.350 0.000 0.708 178 A CB 1.528 20.433 19.000 -0.159 0.000 1.274 178 A HN 1.416 nan 8.150 nan 0.000 0.410 179 W N 0.674 121.932 121.300 -0.069 0.000 3.066 179 W HA 0.808 5.468 4.660 0.001 0.000 0.330 179 W C -0.799 175.311 176.519 -0.680 0.000 1.253 179 W CA -0.311 56.876 57.345 -0.263 0.000 1.187 179 W CB 0.889 30.356 29.460 0.012 0.000 1.434 179 W HN 1.291 nan 8.180 nan 0.000 0.572 180 S N 0.236 115.560 115.700 -0.627 0.000 2.597 180 S HA 0.245 4.716 4.470 0.001 0.000 0.274 180 S C -1.013 173.472 174.600 -0.191 0.000 1.132 180 S CA -0.541 57.286 58.200 -0.623 0.000 0.835 180 S CB 1.073 63.596 63.200 -1.128 0.000 1.092 180 S HN 0.598 nan 8.310 nan 0.000 0.457 181 N N 1.054 119.703 118.700 -0.084 0.000 2.280 181 N HA 0.241 4.981 4.740 0.001 0.000 0.192 181 N C -0.468 175.042 175.510 0.000 0.000 1.109 181 N CA 0.127 53.187 53.050 0.016 0.000 0.855 181 N CB 0.237 38.758 38.487 0.056 0.000 0.974 181 N HN 0.432 nan 8.380 nan 0.000 0.482 182 K N 0.573 120.943 120.400 -0.050 0.000 2.401 182 K HA 0.031 4.351 4.320 0.001 0.000 0.278 182 K C 1.126 177.766 176.600 0.066 0.000 1.018 182 K CA 0.058 56.342 56.287 -0.006 0.000 0.981 182 K CB 0.782 33.264 32.500 -0.031 0.000 0.933 182 K HN 0.151 nan 8.250 nan 0.000 0.477 183 S N 1.684 117.414 115.700 0.050 0.000 2.399 183 S HA -0.172 4.299 4.470 0.001 0.000 0.231 183 S C 1.271 175.911 174.600 0.067 0.000 1.022 183 S CA 1.556 59.791 58.200 0.059 0.000 0.983 183 S CB -0.184 63.036 63.200 0.033 0.000 0.803 183 S HN 0.777 nan 8.310 nan 0.000 0.480 184 D N 0.273 120.709 120.400 0.059 0.000 2.355 184 D HA 0.026 4.666 4.640 0.001 0.000 0.218 184 D C 0.337 176.670 176.300 0.055 0.000 1.004 184 D CA -0.396 53.627 54.000 0.038 0.000 0.880 184 D CB -0.726 40.081 40.800 0.012 0.000 0.911 184 D HN 0.497 nan 8.370 nan 0.000 0.528 185 F N 1.821 121.744 119.950 -0.044 0.000 2.495 185 F HA 0.406 4.934 4.527 0.001 0.000 0.365 185 F C -0.114 175.675 175.800 -0.018 0.000 1.090 185 F CA -0.365 57.605 58.000 -0.050 0.000 1.235 185 F CB 0.661 39.623 39.000 -0.064 0.000 1.119 185 F HN 0.071 nan 8.300 nan 0.000 0.562 186 A N 4.639 127.013 122.820 -0.743 0.000 2.594 186 A HA 0.387 4.707 4.320 0.001 0.000 0.295 186 A C 0.223 177.438 177.584 -0.614 0.000 1.071 186 A CA -0.610 51.136 52.037 -0.484 0.000 0.685 186 A CB 0.426 19.297 19.000 -0.215 0.000 1.285 186 A HN 0.916 nan 8.150 nan 0.000 0.405 187 c N 0.784 119.205 118.600 -0.297 0.000 2.403 187 c HA -0.023 4.548 4.570 0.001 0.000 0.282 187 c C 3.000 177.100 174.090 0.017 0.000 1.297 187 c CA 1.722 57.993 56.329 -0.097 0.000 1.785 187 c CB -1.570 40.995 42.510 0.091 0.000 1.963 187 c HN 0.985 nan 8.230 nan 0.000 0.507 188 A N 2.243 125.015 122.820 -0.079 0.000 1.933 188 A HA -0.199 4.122 4.320 0.001 0.000 0.218 188 A C 1.743 179.195 177.584 -0.220 0.000 1.175 188 A CA 2.215 54.137 52.037 -0.192 0.000 0.628 188 A CB -0.587 18.259 19.000 -0.256 0.000 0.814 188 A HN 0.810 nan 8.150 nan 0.000 0.444 189 N N -1.246 117.310 118.700 -0.239 0.000 2.205 189 N HA 0.371 5.112 4.740 0.001 0.000 0.201 189 N C 1.219 176.586 175.510 -0.239 0.000 1.128 189 N CA 0.862 53.781 53.050 -0.219 0.000 0.867 189 N CB -0.209 38.155 38.487 -0.206 0.000 0.996 189 N HN 0.240 nan 8.380 nan 0.000 0.503 190 A N 0.782 123.389 122.820 -0.354 0.000 1.884 190 A HA -0.090 4.230 4.320 0.001 0.000 0.219 190 A C 0.800 178.138 177.584 -0.411 0.000 1.197 190 A CA 1.199 52.976 52.037 -0.434 0.000 0.637 190 A CB -0.942 17.780 19.000 -0.463 0.000 0.827 190 A HN 0.341 nan 8.150 nan 0.000 0.450 191 F N 0.201 120.101 119.950 -0.083 0.000 2.819 191 F HA 0.237 4.765 4.527 0.001 0.000 0.294 191 F C 1.420 177.147 175.800 -0.123 0.000 1.166 191 F CA -0.465 57.465 58.000 -0.116 0.000 1.374 191 F CB -0.708 38.125 39.000 -0.278 0.000 0.956 191 F HN 0.257 nan 8.300 nan 0.000 0.509 192 N N 0.536 119.233 118.700 -0.006 0.000 2.272 192 N HA -0.233 4.507 4.740 0.001 0.000 0.185 192 N C 1.516 177.013 175.510 -0.021 0.000 1.014 192 N CA 0.739 53.771 53.050 -0.030 0.000 0.870 192 N CB -0.114 38.335 38.487 -0.063 0.000 0.975 192 N HN 0.218 nan 8.380 nan 0.000 0.433 193 N N 0.068 118.758 118.700 -0.017 0.000 2.449 193 N HA 0.049 4.790 4.740 0.001 0.000 0.191 193 N C -0.990 174.526 175.510 0.010 0.000 1.161 193 N CA 0.091 53.135 53.050 -0.011 0.000 0.863 193 N CB 0.368 38.843 38.487 -0.020 0.000 0.980 193 N HN -0.036 nan 8.380 nan 0.000 0.458 194 S N -0.336 115.378 115.700 0.023 0.000 2.621 194 S HA 0.398 4.869 4.470 0.001 0.000 0.302 194 S C -0.477 174.117 174.600 -0.012 0.000 1.093 194 S CA -0.815 57.399 58.200 0.023 0.000 1.017 194 S CB 1.895 65.129 63.200 0.056 0.000 1.077 194 S HN 0.196 nan 8.310 nan 0.000 0.517 195 I N 2.924 123.486 120.570 -0.013 0.000 2.301 195 I HA 0.442 4.613 4.170 0.001 0.000 0.292 195 I C -1.291 174.806 176.117 -0.034 0.000 1.046 195 I CA -0.479 60.810 61.300 -0.018 0.000 1.282 195 I CB -0.107 37.890 38.000 -0.005 0.000 1.409 195 I HN 0.523 nan 8.210 nan 0.000 0.484 196 I N 8.357 128.895 120.570 -0.052 0.000 2.648 196 I HA 0.449 4.619 4.170 0.001 0.000 0.304 196 I C -2.074 174.050 176.117 0.012 0.000 1.009 196 I CA -2.269 58.992 61.300 -0.065 0.000 1.114 196 I CB 1.622 39.480 38.000 -0.237 0.000 1.293 196 I HN 0.430 nan 8.210 nan 0.000 0.449 197 P HA -0.031 nan 4.420 nan 0.000 0.264 197 P C 0.424 177.766 177.300 0.070 0.000 1.183 197 P CA 0.032 63.176 63.100 0.074 0.000 0.763 197 P CB 0.395 32.160 31.700 0.108 0.000 0.807 198 E N 1.713 121.948 120.200 0.058 0.000 2.130 198 E HA -0.236 4.114 4.350 0.001 0.000 0.196 198 E C 0.049 176.699 176.600 0.084 0.000 0.998 198 E CA 1.302 57.738 56.400 0.059 0.000 0.806 198 E CB -0.326 29.399 29.700 0.041 0.000 0.738 198 E HN 0.374 nan 8.360 nan 0.000 0.459 199 D N 1.468 121.920 120.400 0.087 0.000 2.587 199 D HA 0.088 4.729 4.640 0.001 0.000 0.233 199 D C -0.555 175.824 176.300 0.131 0.000 1.213 199 D CA 0.089 54.152 54.000 0.105 0.000 0.827 199 D CB 0.451 41.298 40.800 0.079 0.000 1.006 199 D HN 0.039 nan 8.370 nan 0.000 0.490 200 T N 1.207 115.842 114.554 0.135 0.000 2.902 200 T HA -0.031 4.320 4.350 0.001 0.000 0.301 200 T C 0.175 174.930 174.700 0.091 0.000 1.012 200 T CA -0.140 62.008 62.100 0.080 0.000 1.151 200 T CB 0.349 69.208 68.868 -0.015 0.000 0.946 200 T HN 0.017 nan 8.240 nan 0.000 0.542 201 F N 4.425 124.284 119.950 -0.152 0.000 2.472 201 F HA 0.417 4.944 4.527 0.001 0.000 0.364 201 F C -0.848 174.757 175.800 -0.326 0.000 1.090 201 F CA -1.587 56.334 58.000 -0.133 0.000 1.188 201 F CB -0.161 38.782 39.000 -0.096 0.000 1.105 201 F HN 0.426 nan 8.300 nan 0.000 0.536 202 F N 7.786 127.442 119.950 -0.490 0.000 2.443 202 F HA 0.351 4.878 4.527 0.001 0.000 0.369 202 F C -1.904 173.497 175.800 -0.665 0.000 1.090 202 F CA -1.969 55.721 58.000 -0.517 0.000 1.129 202 F CB 0.300 39.156 39.000 -0.240 0.000 1.367 202 F HN 0.372 nan 8.300 nan 0.000 0.465 203 P HA 0.217 nan 4.420 nan 0.000 0.271 203 P C -0.412 176.814 177.300 -0.123 0.000 1.218 203 P CA -0.079 62.741 63.100 -0.467 0.000 0.780 203 P CB 1.637 33.130 31.700 -0.345 0.000 0.901 204 S N 0.000 115.682 115.700 -0.031 0.000 2.498 204 S HA 0.000 4.471 4.470 0.001 0.000 0.327 204 S CA 0.000 58.201 58.200 0.002 0.000 1.107 204 S CB 0.000 63.204 63.200 0.007 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517