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 3bz4_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKVEESGGG LVQPGGSMKI ScVVSGLTFS NYWMSWVRQS PEKGLEWVAE DATA SEQUENCE ISDNYATYYA ESVKGKFTIS RDDSKSRLYL QLRTEDTGIY YcFLPMXXXX DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGXXX XXXXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSTW PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.552 176.600 -0.079 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 1 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 2 V N 3.236 123.073 119.914 -0.128 0.000 2.572 2 V HA 0.241 4.364 4.120 0.005 0.000 0.291 2 V C 0.219 176.219 176.094 -0.157 0.000 1.039 2 V CA 0.644 62.792 62.300 -0.254 0.000 1.055 2 V CB 0.993 32.458 31.823 -0.596 0.000 0.969 2 V HN 0.123 nan 8.190 nan 0.000 0.482 3 K N 4.101 124.416 120.400 -0.143 0.000 2.507 3 K HA 0.650 4.973 4.320 0.005 0.000 0.252 3 K C -1.782 174.776 176.600 -0.070 0.000 0.943 3 K CA -0.531 55.713 56.287 -0.070 0.000 0.808 3 K CB 2.031 34.503 32.500 -0.047 0.000 1.142 3 K HN 0.469 nan 8.250 nan 0.000 0.426 4 V N 3.775 123.675 119.914 -0.024 0.000 2.378 4 V HA 0.365 4.488 4.120 0.005 0.000 0.288 4 V C -0.694 175.421 176.094 0.035 0.000 1.016 4 V CA -0.687 61.610 62.300 -0.005 0.000 0.840 4 V CB 1.405 33.239 31.823 0.018 0.000 0.994 4 V HN 0.811 nan 8.190 nan 0.000 0.431 5 E N 3.254 123.465 120.200 0.018 0.000 2.255 5 E HA 0.495 4.848 4.350 0.005 0.000 0.256 5 E C -1.001 175.625 176.600 0.043 0.000 0.887 5 E CA -0.583 55.838 56.400 0.034 0.000 0.782 5 E CB 1.610 31.317 29.700 0.012 0.000 1.214 5 E HN 0.744 nan 8.360 nan 0.000 0.417 6 E N 1.234 121.484 120.200 0.083 0.000 2.318 6 E HA 0.453 4.806 4.350 0.005 0.000 0.265 6 E C -0.689 175.962 176.600 0.085 0.000 1.069 6 E CA -0.224 56.256 56.400 0.132 0.000 0.893 6 E CB 1.619 31.450 29.700 0.218 0.000 1.076 6 E HN 0.484 nan 8.360 nan 0.000 0.414 7 S N -0.747 115.004 115.700 0.086 0.000 2.656 7 S HA 0.731 5.204 4.470 0.005 0.000 0.273 7 S C 0.530 175.135 174.600 0.009 0.000 1.168 7 S CA -0.473 57.745 58.200 0.030 0.000 0.817 7 S CB 1.511 64.719 63.200 0.013 0.000 1.146 7 S HN 0.987 nan 8.310 nan 0.000 0.475 8 G N -0.641 108.141 108.800 -0.029 0.000 2.179 8 G HA2 0.060 4.023 3.960 0.005 0.000 0.220 8 G HA3 0.060 4.023 3.960 0.005 0.000 0.220 8 G C 0.669 175.504 174.900 -0.108 0.000 0.990 8 G CA 0.165 45.227 45.100 -0.064 0.000 0.646 8 G HN 1.476 nan 8.290 nan 0.000 0.517 9 G N -0.636 108.103 108.800 -0.102 0.000 2.611 9 G HA2 0.762 4.725 3.960 0.005 0.000 0.273 9 G HA3 0.762 4.725 3.960 0.005 0.000 0.273 9 G C 0.786 175.615 174.900 -0.119 0.000 1.305 9 G CA 1.133 46.158 45.100 -0.125 0.000 1.010 9 G HN 1.820 nan 8.290 nan 0.000 0.509 10 G N -1.797 106.930 108.800 -0.121 0.000 2.334 10 G HA2 0.387 4.350 3.960 0.005 0.000 0.249 10 G HA3 0.387 4.350 3.960 0.005 0.000 0.249 10 G C -1.593 173.251 174.900 -0.093 0.000 1.327 10 G CA -0.188 44.842 45.100 -0.116 0.000 0.979 10 G HN 1.283 nan 8.290 nan 0.000 0.471 11 L N -0.168 121.017 121.223 -0.064 0.000 2.381 11 L HA 0.935 5.278 4.340 0.005 0.000 0.268 11 L C -0.770 176.094 176.870 -0.011 0.000 0.997 11 L CA -1.016 53.812 54.840 -0.020 0.000 0.818 11 L CB 1.955 44.029 42.059 0.025 0.000 1.310 11 L HN 1.068 nan 8.230 nan 0.000 0.416 12 V N 2.985 122.900 119.914 0.003 0.000 3.188 12 V HA 0.480 4.602 4.120 0.005 0.000 0.305 12 V C -1.107 175.004 176.094 0.028 0.000 1.232 12 V CA -0.500 61.803 62.300 0.003 0.000 1.043 12 V CB 2.656 34.464 31.823 -0.025 0.000 1.068 12 V HN 0.894 nan 8.190 nan 0.000 0.439 13 Q N 3.741 123.556 119.800 0.025 0.000 2.306 13 Q HA 0.438 4.781 4.340 0.005 0.000 0.241 13 Q C -2.528 173.489 176.000 0.028 0.000 0.948 13 Q CA -1.428 54.395 55.803 0.032 0.000 0.886 13 Q CB 0.456 29.208 28.738 0.024 0.000 1.227 13 Q HN 0.490 nan 8.270 nan 0.000 0.457 14 P HA -0.036 nan 4.420 nan 0.000 0.261 14 P C 0.467 177.780 177.300 0.021 0.000 1.173 14 P CA 1.454 64.573 63.100 0.032 0.000 0.760 14 P CB 0.406 32.126 31.700 0.033 0.000 0.783 15 G N 1.632 110.444 108.800 0.021 0.000 2.234 15 G HA2 -0.152 3.810 3.960 0.005 0.000 0.235 15 G HA3 -0.152 3.810 3.960 0.005 0.000 0.235 15 G C 0.611 175.514 174.900 0.006 0.000 0.997 15 G CA -0.109 44.999 45.100 0.013 0.000 0.623 15 G HN 0.888 nan 8.290 nan 0.000 0.514 16 G N -0.393 108.410 108.800 0.004 0.000 2.543 16 G HA2 0.637 4.600 3.960 0.005 0.000 0.290 16 G HA3 0.637 4.600 3.960 0.005 0.000 0.290 16 G C -0.135 174.752 174.900 -0.022 0.000 1.310 16 G CA 0.694 45.788 45.100 -0.010 0.000 1.025 16 G HN 0.955 nan 8.290 nan 0.000 0.502 17 S N -0.700 114.973 115.700 -0.045 0.000 2.599 17 S HA 0.777 5.249 4.470 0.005 0.000 0.287 17 S C -0.507 174.025 174.600 -0.113 0.000 1.105 17 S CA -0.569 57.585 58.200 -0.076 0.000 0.899 17 S CB 1.733 64.889 63.200 -0.072 0.000 1.100 17 S HN 0.462 nan 8.310 nan 0.000 0.482 18 M N 1.876 121.370 119.600 -0.176 0.000 2.575 18 M HA 0.523 5.005 4.480 0.005 0.000 0.284 18 M C -1.216 174.931 176.300 -0.255 0.000 1.253 18 M CA -0.605 54.569 55.300 -0.211 0.000 0.861 18 M CB 2.286 34.724 32.600 -0.270 0.000 1.733 18 M HN 0.593 nan 8.290 nan 0.000 0.462 19 K N 2.682 122.950 120.400 -0.220 0.000 2.578 19 K HA 0.691 5.014 4.320 0.005 0.000 0.250 19 K C -1.431 175.058 176.600 -0.185 0.000 0.955 19 K CA -0.393 55.771 56.287 -0.205 0.000 0.825 19 K CB 1.796 34.224 32.500 -0.120 0.000 1.151 19 K HN 0.779 nan 8.250 nan 0.000 0.432 20 I N 0.084 120.488 120.570 -0.277 0.000 2.863 20 I HA 0.686 4.859 4.170 0.005 0.000 0.311 20 I C -0.501 175.592 176.117 -0.039 0.000 1.026 20 I CA -0.657 60.509 61.300 -0.224 0.000 1.077 20 I CB 2.107 39.852 38.000 -0.425 0.000 1.262 20 I HN 0.625 nan 8.210 nan 0.000 0.461 21 S N 2.355 118.136 115.700 0.134 0.000 2.596 21 S HA 0.818 5.291 4.470 0.005 0.000 0.270 21 S C -0.722 174.034 174.600 0.260 0.000 1.155 21 S CA -0.614 57.709 58.200 0.205 0.000 0.827 21 S CB 1.326 64.516 63.200 -0.017 0.000 1.130 21 S HN 1.296 nan 8.310 nan 0.000 0.467 22 c N 0.042 118.708 118.600 0.110 0.000 2.994 22 c HA 0.929 5.502 4.570 0.005 0.000 0.305 22 c C -0.447 173.585 174.090 -0.096 0.000 1.251 22 c CA -0.739 55.596 56.329 0.009 0.000 1.478 22 c CB 0.672 43.159 42.510 -0.038 0.000 1.922 22 c HN 1.109 nan 8.230 nan 0.000 0.472 23 V N 2.658 122.520 119.914 -0.086 0.000 2.555 23 V HA 0.815 4.938 4.120 0.005 0.000 0.302 23 V C -0.654 175.396 176.094 -0.072 0.000 1.038 23 V CA -0.220 62.001 62.300 -0.131 0.000 0.887 23 V CB 1.895 33.639 31.823 -0.132 0.000 0.991 23 V HN 0.956 nan 8.190 nan 0.000 0.434 24 V N 6.494 126.373 119.914 -0.058 0.000 2.448 24 V HA 0.723 4.846 4.120 0.005 0.000 0.295 24 V C 0.098 176.165 176.094 -0.045 0.000 1.025 24 V CA -0.132 62.159 62.300 -0.015 0.000 0.859 24 V CB 1.688 33.579 31.823 0.113 0.000 0.988 24 V HN 1.068 nan 8.190 nan 0.000 0.431 25 S N 2.238 117.893 115.700 -0.074 0.000 2.677 25 S HA 0.863 5.336 4.470 0.005 0.000 0.304 25 S C 0.738 175.273 174.600 -0.108 0.000 1.108 25 S CA -0.007 58.150 58.200 -0.072 0.000 0.944 25 S CB 1.832 64.997 63.200 -0.058 0.000 1.127 25 S HN 2.226 nan 8.310 nan 0.000 0.511 26 G N -0.424 108.325 108.800 -0.085 0.000 2.159 26 G HA2 -0.090 3.873 3.960 0.005 0.000 0.256 26 G HA3 -0.090 3.873 3.960 0.005 0.000 0.256 26 G C -0.357 174.469 174.900 -0.124 0.000 0.977 26 G CA 0.668 45.709 45.100 -0.099 0.000 0.652 26 G HN 1.760 nan 8.290 nan 0.000 0.531 27 L N -4.722 116.434 121.223 -0.113 0.000 2.765 27 L HA 0.889 5.232 4.340 0.005 0.000 0.263 27 L C -0.193 176.699 176.870 0.037 0.000 1.068 27 L CA -0.926 53.867 54.840 -0.077 0.000 0.903 27 L CB 0.579 42.454 42.059 -0.307 0.000 1.512 27 L HN -0.035 nan 8.230 nan 0.000 0.404 28 T N 1.518 116.166 114.554 0.157 0.000 2.875 28 T HA 0.250 4.603 4.350 0.005 0.000 0.307 28 T C 0.695 175.572 174.700 0.295 0.000 1.013 28 T CA 0.118 62.334 62.100 0.194 0.000 0.970 28 T CB -0.424 68.537 68.868 0.155 0.000 0.986 28 T HN 0.561 nan 8.240 nan 0.000 0.536 29 F N 3.672 123.677 119.950 0.093 0.000 2.091 29 F HA -0.249 4.281 4.527 0.005 0.000 0.299 29 F C 2.510 178.415 175.800 0.176 0.000 1.103 29 F CA 2.129 60.187 58.000 0.097 0.000 1.228 29 F CB -0.239 38.776 39.000 0.024 0.000 0.984 29 F HN 0.579 nan 8.300 nan 0.000 0.477 30 S N -0.618 115.288 115.700 0.343 0.000 2.493 30 S HA -0.225 4.248 4.470 0.005 0.000 0.243 30 S C 1.309 175.968 174.600 0.099 0.000 0.991 30 S CA 1.512 59.852 58.200 0.233 0.000 0.957 30 S CB -1.127 62.215 63.200 0.237 0.000 0.756 30 S HN 0.678 nan 8.310 nan 0.000 0.521 31 N N -0.642 118.104 118.700 0.077 0.000 2.336 31 N HA 0.210 4.953 4.740 0.005 0.000 0.189 31 N C -0.886 174.461 175.510 -0.272 0.000 1.113 31 N CA 0.035 53.029 53.050 -0.092 0.000 0.858 31 N CB 0.217 38.608 38.487 -0.160 0.000 0.970 31 N HN 0.411 nan 8.380 nan 0.000 0.471 32 Y N -0.343 119.876 120.300 -0.135 0.000 2.393 32 Y HA 0.274 4.827 4.550 0.005 0.000 0.341 32 Y C -0.328 175.545 175.900 -0.045 0.000 0.988 32 Y CA -1.345 56.658 58.100 -0.161 0.000 1.078 32 Y CB 0.723 39.061 38.460 -0.202 0.000 1.203 32 Y HN -0.037 nan 8.280 nan 0.000 0.453 33 W N 4.323 125.590 121.300 -0.056 0.000 2.193 33 W HA 0.227 4.890 4.660 0.005 0.000 0.338 33 W C -0.412 176.029 176.519 -0.131 0.000 1.310 33 W CA -0.981 56.317 57.345 -0.078 0.000 1.243 33 W CB 0.056 29.473 29.460 -0.072 0.000 1.165 33 W HN 0.230 nan 8.180 nan 0.000 0.566 34 M N 2.795 122.444 119.600 0.082 0.000 2.393 34 M HA 0.342 4.825 4.480 0.005 0.000 0.316 34 M C -0.038 176.248 176.300 -0.024 0.000 1.087 34 M CA -0.687 54.575 55.300 -0.064 0.000 0.937 34 M CB 1.780 34.309 32.600 -0.117 0.000 1.668 34 M HN 0.443 nan 8.290 nan 0.000 0.438 35 S N 1.301 116.943 115.700 -0.098 0.000 2.618 35 S HA 0.797 5.270 4.470 0.005 0.000 0.277 35 S C -2.087 172.418 174.600 -0.158 0.000 1.138 35 S CA -0.770 57.427 58.200 -0.005 0.000 0.844 35 S CB 1.737 65.098 63.200 0.268 0.000 1.127 35 S HN 0.673 nan 8.310 nan 0.000 0.474 36 W N 0.896 122.238 121.300 0.070 0.000 2.475 36 W HA 0.680 5.342 4.660 0.004 0.000 0.317 36 W C -1.076 175.514 176.519 0.118 0.000 1.046 36 W CA -0.626 56.802 57.345 0.139 0.000 1.215 36 W CB 2.066 31.626 29.460 0.167 0.000 1.335 36 W HN 0.580 nan 8.180 nan 0.000 0.471 37 V N 4.774 124.944 119.914 0.427 0.000 2.487 37 V HA 0.546 4.669 4.120 0.005 0.000 0.298 37 V C -0.030 176.267 176.094 0.338 0.000 1.028 37 V CA -1.274 61.237 62.300 0.353 0.000 0.860 37 V CB 1.426 33.424 31.823 0.293 0.000 0.991 37 V HN 0.576 nan 8.190 nan 0.000 0.427 38 R N 3.594 124.157 120.500 0.105 0.000 2.668 38 R HA 0.783 5.126 4.340 0.005 0.000 0.279 38 R C -0.830 175.493 176.300 0.037 0.000 0.976 38 R CA -0.845 55.160 56.100 -0.158 0.000 0.978 38 R CB 2.102 31.928 30.300 -0.790 0.000 1.133 38 R HN 0.664 nan 8.270 nan 0.000 0.484 39 Q N 1.702 121.529 119.800 0.045 0.000 2.321 39 Q HA 0.350 4.693 4.340 0.005 0.000 0.270 39 Q C -1.515 174.509 176.000 0.040 0.000 1.032 39 Q CA -0.582 55.279 55.803 0.097 0.000 0.784 39 Q CB 2.044 30.910 28.738 0.213 0.000 1.264 39 Q HN 0.900 nan 8.270 nan 0.000 0.448 40 S N 2.168 117.892 115.700 0.040 0.000 2.599 40 S HA 0.559 5.032 4.470 0.005 0.000 0.287 40 S C -2.358 172.268 174.600 0.043 0.000 1.105 40 S CA -1.312 56.913 58.200 0.042 0.000 0.899 40 S CB 1.686 64.912 63.200 0.044 0.000 1.100 40 S HN 0.496 nan 8.310 nan 0.000 0.482 41 P HA -0.082 nan 4.420 nan 0.000 0.218 41 P C 0.677 178.000 177.300 0.039 0.000 1.148 41 P CA 1.328 64.452 63.100 0.040 0.000 0.822 41 P CB 0.028 31.756 31.700 0.046 0.000 0.784 42 E N -0.764 119.462 120.200 0.043 0.000 2.112 42 E HA -0.048 4.305 4.350 0.005 0.000 0.190 42 E C 1.437 178.061 176.600 0.039 0.000 0.979 42 E CA 0.980 57.404 56.400 0.041 0.000 0.814 42 E CB -0.353 29.374 29.700 0.045 0.000 0.762 42 E HN 0.116 nan 8.360 nan 0.000 0.460 43 K N -0.129 120.296 120.400 0.042 0.000 2.402 43 K HA 0.292 4.615 4.320 0.005 0.000 0.204 43 K C 0.817 177.444 176.600 0.046 0.000 1.056 43 K CA 0.507 56.821 56.287 0.045 0.000 1.069 43 K CB 0.963 33.494 32.500 0.051 0.000 0.888 43 K HN 0.198 nan 8.250 nan 0.000 0.546 44 G N 2.025 110.849 108.800 0.040 0.000 2.596 44 G HA2 -0.325 3.638 3.960 0.005 0.000 0.295 44 G HA3 -0.325 3.638 3.960 0.005 0.000 0.295 44 G C -0.265 174.666 174.900 0.052 0.000 1.240 44 G CA -0.163 44.958 45.100 0.035 0.000 0.985 44 G HN 0.216 nan 8.290 nan 0.000 0.555 45 L N 1.158 122.413 121.223 0.053 0.000 2.290 45 L HA 0.552 4.895 4.340 0.005 0.000 0.284 45 L C 0.492 177.438 176.870 0.127 0.000 1.078 45 L CA -0.017 54.880 54.840 0.094 0.000 0.815 45 L CB 1.377 43.479 42.059 0.071 0.000 1.162 45 L HN 0.655 nan 8.230 nan 0.000 0.435 46 E N 3.586 123.880 120.200 0.157 0.000 2.279 46 E HA 0.100 4.453 4.350 0.005 0.000 0.252 46 E C -1.335 175.425 176.600 0.267 0.000 0.894 46 E CA -0.784 55.728 56.400 0.186 0.000 0.785 46 E CB 1.070 30.845 29.700 0.124 0.000 1.237 46 E HN 0.491 nan 8.360 nan 0.000 0.418 47 W N 5.885 127.256 121.300 0.120 0.000 2.264 47 W HA 0.105 4.768 4.660 0.005 0.000 0.331 47 W C 0.478 177.108 176.519 0.186 0.000 1.364 47 W CA 0.272 57.713 57.345 0.160 0.000 1.253 47 W CB 0.848 30.391 29.460 0.138 0.000 1.215 47 W HN 0.375 nan 8.180 nan 0.000 0.561 48 V N 2.508 122.259 119.914 -0.272 0.000 3.359 48 V HA 0.663 4.786 4.120 0.005 0.000 0.245 48 V C 0.426 176.189 176.094 -0.552 0.000 1.247 48 V CA 0.361 62.510 62.300 -0.253 0.000 1.145 48 V CB -0.606 31.308 31.823 0.151 0.000 0.906 48 V HN 0.950 nan 8.190 nan 0.000 0.464 49 A N -0.097 122.255 122.820 -0.780 0.000 2.594 49 A HA 0.804 5.127 4.320 0.005 0.000 0.296 49 A C -1.148 176.187 177.584 -0.414 0.000 1.061 49 A CA -0.265 51.432 52.037 -0.566 0.000 0.689 49 A CB 1.899 20.894 19.000 -0.008 0.000 1.280 49 A HN 0.437 nan 8.150 nan 0.000 0.406 50 E N 0.958 121.018 120.200 -0.233 0.000 2.356 50 E HA 0.761 5.114 4.350 0.005 0.000 0.275 50 E C -1.593 175.031 176.600 0.040 0.000 0.904 50 E CA -0.496 55.954 56.400 0.083 0.000 0.757 50 E CB 2.031 31.980 29.700 0.415 0.000 1.232 50 E HN 0.778 nan 8.360 nan 0.000 0.442 51 I N 1.612 122.217 120.570 0.058 0.000 3.322 51 I HA 0.244 4.417 4.170 0.005 0.000 0.313 51 I C 0.549 176.683 176.117 0.028 0.000 1.129 51 I CA -0.028 61.299 61.300 0.044 0.000 0.963 51 I CB 1.852 39.904 38.000 0.088 0.000 1.273 51 I HN 0.902 nan 8.210 nan 0.000 0.473 52 S N 0.570 116.139 115.700 -0.219 0.000 2.434 52 S HA -0.309 4.164 4.470 0.005 0.000 0.303 52 S C 0.532 175.078 174.600 -0.090 0.000 1.373 52 S CA 2.094 60.226 58.200 -0.113 0.000 1.298 52 S CB -1.552 61.617 63.200 -0.052 0.000 1.581 52 S HN 0.790 nan 8.310 nan 0.000 0.788 53 D N 1.843 122.177 120.400 -0.111 0.000 2.388 53 D HA 0.201 4.844 4.640 0.005 0.000 0.221 53 D C 0.215 176.468 176.300 -0.078 0.000 1.133 53 D CA -0.023 53.940 54.000 -0.063 0.000 0.831 53 D CB -0.289 40.492 40.800 -0.031 0.000 0.962 53 D HN 0.440 nan 8.370 nan 0.000 0.502 54 N N 0.926 119.545 118.700 -0.136 0.000 2.721 54 N HA -0.258 4.485 4.740 0.005 0.000 0.249 54 N C -0.607 174.910 175.510 0.012 0.000 1.072 54 N CA 0.471 53.469 53.050 -0.087 0.000 0.710 54 N CB -1.903 36.577 38.487 -0.012 0.000 0.993 54 N HN 0.353 nan 8.380 nan 0.000 0.547 55 Y N -3.409 116.897 120.300 0.010 0.000 3.305 55 Y HA -0.300 4.253 4.550 0.005 0.000 0.212 55 Y C 1.201 177.072 175.900 -0.048 0.000 1.248 55 Y CA 0.407 58.510 58.100 0.005 0.000 1.359 55 Y CB -2.111 36.368 38.460 0.032 0.000 1.407 55 Y HN 0.429 nan 8.280 nan 0.000 0.572 56 A N 0.766 123.591 122.820 0.008 0.000 2.565 56 A HA 0.419 4.742 4.320 0.005 0.000 0.237 56 A C 0.908 178.313 177.584 -0.299 0.000 1.053 56 A CA 0.746 52.690 52.037 -0.155 0.000 0.755 56 A CB 0.090 19.007 19.000 -0.139 0.000 0.980 56 A HN 0.704 nan 8.150 nan 0.000 0.506 57 T N 0.131 114.382 114.554 -0.505 0.000 2.887 57 T HA 0.731 5.084 4.350 0.005 0.000 0.288 57 T C -0.855 173.313 174.700 -0.886 0.000 1.021 57 T CA -0.519 61.274 62.100 -0.512 0.000 1.000 57 T CB 0.987 69.718 68.868 -0.230 0.000 1.034 57 T HN 0.472 nan 8.240 nan 0.000 0.467 58 Y N 0.133 120.238 120.300 -0.326 0.000 2.524 58 Y HA 0.683 5.236 4.550 0.005 0.000 0.347 58 Y C -1.076 174.520 175.900 -0.505 0.000 1.005 58 Y CA -1.284 56.717 58.100 -0.165 0.000 1.025 58 Y CB 2.044 40.572 38.460 0.112 0.000 1.275 58 Y HN 0.720 nan 8.280 nan 0.000 0.460 59 Y N 0.100 120.531 120.300 0.219 0.000 2.534 59 Y HA 0.693 5.246 4.550 0.005 0.000 0.345 59 Y C -0.016 175.935 175.900 0.085 0.000 1.031 59 Y CA -1.606 56.486 58.100 -0.014 0.000 1.022 59 Y CB 1.788 40.249 38.460 0.002 0.000 1.292 59 Y HN 0.758 nan 8.280 nan 0.000 0.459 60 A N 1.774 124.656 122.820 0.104 0.000 2.445 60 A HA 0.175 4.498 4.320 0.005 0.000 0.242 60 A C 1.130 178.814 177.584 0.167 0.000 1.075 60 A CA -0.301 51.889 52.037 0.255 0.000 0.777 60 A CB 0.345 19.456 19.000 0.186 0.000 1.013 60 A HN 0.876 nan 8.150 nan 0.000 0.493 61 E N 1.350 121.646 120.200 0.160 0.000 2.160 61 E HA -0.178 4.174 4.350 0.005 0.000 0.195 61 E C 2.303 178.913 176.600 0.018 0.000 0.991 61 E CA 1.720 58.172 56.400 0.086 0.000 0.810 61 E CB -0.415 29.334 29.700 0.082 0.000 0.742 61 E HN 0.887 nan 8.360 nan 0.000 0.466 62 S N 0.349 116.055 115.700 0.011 0.000 2.442 62 S HA -0.103 4.370 4.470 0.005 0.000 0.236 62 S C 1.922 176.423 174.600 -0.164 0.000 1.007 62 S CA 1.241 59.412 58.200 -0.048 0.000 0.965 62 S CB -0.259 62.929 63.200 -0.020 0.000 0.773 62 S HN 0.186 nan 8.310 nan 0.000 0.504 63 V N -1.676 118.102 119.914 -0.226 0.000 3.398 63 V HA 0.406 4.529 4.120 0.005 0.000 0.298 63 V C 0.271 176.150 176.094 -0.358 0.000 1.496 63 V CA -0.490 61.513 62.300 -0.495 0.000 1.044 63 V CB -0.760 30.505 31.823 -0.931 0.000 0.880 63 V HN 0.484 nan 8.190 nan 0.000 0.443 64 K N 1.370 121.656 120.400 -0.189 0.000 2.401 64 K HA 0.519 4.842 4.320 0.005 0.000 0.278 64 K C 1.134 177.611 176.600 -0.206 0.000 1.018 64 K CA 0.927 57.091 56.287 -0.204 0.000 0.981 64 K CB 0.646 33.116 32.500 -0.050 0.000 0.933 64 K HN 0.916 nan 8.250 nan 0.000 0.477 65 G N 3.198 111.843 108.800 -0.258 0.000 2.241 65 G HA2 -0.313 3.650 3.960 0.005 0.000 0.244 65 G HA3 -0.313 3.650 3.960 0.005 0.000 0.244 65 G C 0.833 175.651 174.900 -0.137 0.000 0.998 65 G CA 0.535 45.534 45.100 -0.169 0.000 0.621 65 G HN 0.678 nan 8.290 nan 0.000 0.519 66 K N -1.118 119.192 120.400 -0.150 0.000 2.287 66 K HA 0.401 4.724 4.320 0.005 0.000 0.199 66 K C 0.175 176.906 176.600 0.217 0.000 1.061 66 K CA 0.258 56.535 56.287 -0.017 0.000 0.976 66 K CB 0.411 32.855 32.500 -0.095 0.000 0.898 66 K HN 0.205 nan 8.250 nan 0.000 0.492 67 F N 0.910 120.746 119.950 -0.190 0.000 2.507 67 F HA 0.400 4.930 4.527 0.005 0.000 0.327 67 F C 0.022 175.705 175.800 -0.194 0.000 1.068 67 F CA -1.239 56.676 58.000 -0.141 0.000 0.965 67 F CB 1.987 40.966 39.000 -0.034 0.000 1.192 67 F HN -0.326 nan 8.300 nan 0.000 0.476 68 T N 3.874 118.512 114.554 0.139 0.000 2.949 68 T HA 0.438 4.790 4.350 0.005 0.000 0.300 68 T C -0.629 174.211 174.700 0.235 0.000 0.988 68 T CA -0.350 61.855 62.100 0.175 0.000 0.993 68 T CB 1.308 70.207 68.868 0.052 0.000 0.984 68 T HN 0.488 nan 8.240 nan 0.000 0.442 69 I N 3.733 124.532 120.570 0.382 0.000 2.428 69 I HA 0.698 4.871 4.170 0.005 0.000 0.296 69 I C -0.059 176.198 176.117 0.234 0.000 0.985 69 I CA 0.069 61.545 61.300 0.292 0.000 1.260 69 I CB 0.791 38.953 38.000 0.271 0.000 1.389 69 I HN 0.789 nan 8.210 nan 0.000 0.484 70 S N 6.827 122.689 115.700 0.270 0.000 2.625 70 S HA 0.727 5.200 4.470 0.005 0.000 0.271 70 S C -1.043 173.750 174.600 0.323 0.000 1.161 70 S CA -1.084 57.248 58.200 0.220 0.000 0.820 70 S CB 2.066 65.348 63.200 0.137 0.000 1.137 70 S HN 0.849 nan 8.310 nan 0.000 0.470 71 R N -0.059 120.575 120.500 0.222 0.000 2.771 71 R HA 0.712 5.054 4.340 0.005 0.000 0.274 71 R C -2.147 174.267 176.300 0.189 0.000 0.987 71 R CA -0.703 55.570 56.100 0.289 0.000 0.908 71 R CB 1.590 32.109 30.300 0.365 0.000 1.213 71 R HN 0.584 nan 8.270 nan 0.000 0.468 72 D N 1.306 121.817 120.400 0.184 0.000 2.420 72 D HA 0.158 4.800 4.640 0.005 0.000 0.255 72 D C -0.284 176.023 176.300 0.012 0.000 1.185 72 D CA -0.399 53.659 54.000 0.097 0.000 0.904 72 D CB 1.298 42.191 40.800 0.155 0.000 1.102 72 D HN 0.485 nan 8.370 nan 0.000 0.534 73 D N 0.905 121.398 120.400 0.156 0.000 2.149 73 D HA -0.182 4.461 4.640 0.005 0.000 0.198 73 D C 1.985 178.324 176.300 0.065 0.000 0.990 73 D CA 1.257 55.401 54.000 0.240 0.000 0.839 73 D CB 0.070 41.078 40.800 0.348 0.000 0.948 73 D HN 0.511 nan 8.370 nan 0.000 0.460 74 S N 0.249 115.975 115.700 0.044 0.000 2.419 74 S HA -0.126 4.347 4.470 0.005 0.000 0.233 74 S C 1.525 176.099 174.600 -0.043 0.000 1.016 74 S CA 0.837 59.046 58.200 0.016 0.000 0.974 74 S CB -0.143 63.072 63.200 0.025 0.000 0.786 74 S HN 0.231 nan 8.310 nan 0.000 0.492 75 K N 0.646 120.984 120.400 -0.102 0.000 2.358 75 K HA 0.321 4.644 4.320 0.005 0.000 0.197 75 K C -0.003 176.412 176.600 -0.309 0.000 1.025 75 K CA 0.377 56.575 56.287 -0.149 0.000 1.104 75 K CB 0.366 32.806 32.500 -0.100 0.000 0.855 75 K HN 0.258 nan 8.250 nan 0.000 0.531 76 S N 1.374 116.764 115.700 -0.517 0.000 3.682 76 S HA -0.194 4.279 4.470 0.005 0.000 0.354 76 S C -0.187 173.625 174.600 -1.314 0.000 1.034 76 S CA 0.740 58.306 58.200 -1.056 0.000 1.084 76 S CB -1.153 61.796 63.200 -0.419 0.000 0.903 76 S HN 0.483 nan 8.310 nan 0.000 0.470 77 R N 0.154 119.975 120.500 -1.131 0.000 2.534 77 R HA 0.713 5.055 4.340 0.005 0.000 0.301 77 R C -0.867 175.135 176.300 -0.497 0.000 0.961 77 R CA -0.863 54.820 56.100 -0.695 0.000 0.871 77 R CB 0.820 30.795 30.300 -0.541 0.000 1.170 77 R HN 0.207 nan 8.270 nan 0.000 0.446 78 L N 3.961 125.039 121.223 -0.241 0.000 2.331 78 L HA 0.537 4.880 4.340 0.005 0.000 0.275 78 L C -1.680 175.125 176.870 -0.109 0.000 1.022 78 L CA -0.329 54.532 54.840 0.034 0.000 0.812 78 L CB 1.299 43.454 42.059 0.161 0.000 1.257 78 L HN 0.586 nan 8.230 nan 0.000 0.435 79 Y N 4.171 124.689 120.300 0.364 0.000 2.536 79 Y HA 0.695 5.248 4.550 0.005 0.000 0.347 79 Y C -0.921 175.108 175.900 0.216 0.000 1.000 79 Y CA -0.839 57.414 58.100 0.256 0.000 1.051 79 Y CB 1.960 40.473 38.460 0.089 0.000 1.259 79 Y HN 0.459 nan 8.280 nan 0.000 0.468 80 L N 2.784 123.993 121.223 -0.023 0.000 2.406 80 L HA 0.488 4.831 4.340 0.005 0.000 0.270 80 L C -0.967 175.682 176.870 -0.369 0.000 0.982 80 L CA -0.622 53.986 54.840 -0.387 0.000 0.843 80 L CB 1.468 42.806 42.059 -1.201 0.000 1.225 80 L HN 0.678 nan 8.230 nan 0.000 0.412 81 Q N 4.224 123.888 119.800 -0.227 0.000 2.235 81 Q HA 0.858 5.201 4.340 0.005 0.000 0.250 81 Q C -1.761 174.047 176.000 -0.321 0.000 0.909 81 Q CA 0.050 55.716 55.803 -0.228 0.000 0.910 81 Q CB 1.230 29.896 28.738 -0.120 0.000 1.223 81 Q HN 0.715 nan 8.270 nan 0.000 0.432 82 L N 2.705 123.969 121.223 0.069 0.000 2.731 82 L HA 0.537 4.880 4.340 0.005 0.000 0.256 82 L C -0.996 175.915 176.870 0.070 0.000 0.947 82 L CA -0.856 54.042 54.840 0.096 0.000 0.914 82 L CB 1.824 43.922 42.059 0.064 0.000 1.470 82 L HN 0.622 nan 8.230 nan 0.000 0.421 83 R N -0.416 120.133 120.500 0.082 0.000 2.888 83 R HA 0.474 4.817 4.340 0.005 0.000 0.264 83 R C 0.735 177.082 176.300 0.079 0.000 1.045 83 R CA -0.074 56.065 56.100 0.064 0.000 0.962 83 R CB 1.558 31.886 30.300 0.047 0.000 1.210 83 R HN 0.816 nan 8.270 nan 0.000 0.479 84 T N -1.450 113.147 114.554 0.071 0.000 2.803 84 T HA -0.173 4.179 4.350 0.005 0.000 0.269 84 T C 1.272 176.027 174.700 0.092 0.000 1.052 84 T CA 1.620 63.770 62.100 0.083 0.000 1.136 84 T CB -0.104 68.809 68.868 0.076 0.000 0.864 84 T HN 0.679 nan 8.240 nan 0.000 0.467 85 E N 1.622 121.871 120.200 0.081 0.000 2.409 85 E HA -0.150 4.203 4.350 0.005 0.000 0.198 85 E C 0.978 177.646 176.600 0.112 0.000 1.024 85 E CA 1.024 57.473 56.400 0.081 0.000 0.861 85 E CB -0.438 29.296 29.700 0.057 0.000 0.788 85 E HN 0.568 nan 8.360 nan 0.000 0.521 86 D N 1.431 121.919 120.400 0.148 0.000 2.349 86 D HA 0.004 4.647 4.640 0.005 0.000 0.224 86 D C -0.022 176.453 176.300 0.291 0.000 1.029 86 D CA 0.346 54.497 54.000 0.253 0.000 0.879 86 D CB 0.069 41.052 40.800 0.306 0.000 0.906 86 D HN 0.054 nan 8.370 nan 0.000 0.528 87 T N 0.922 115.592 114.554 0.193 0.000 2.902 87 T HA 0.422 4.775 4.350 0.005 0.000 0.301 87 T C 0.635 175.442 174.700 0.178 0.000 1.012 87 T CA 0.257 62.462 62.100 0.175 0.000 1.151 87 T CB 1.189 70.129 68.868 0.120 0.000 0.946 87 T HN 0.252 nan 8.240 nan 0.000 0.542 88 G N 2.150 111.078 108.800 0.215 0.000 2.315 88 G HA2 0.393 4.356 3.960 0.005 0.000 0.294 88 G HA3 0.393 4.356 3.960 0.005 0.000 0.294 88 G C -1.842 173.139 174.900 0.135 0.000 1.300 88 G CA -0.984 44.179 45.100 0.106 0.000 0.843 88 G HN 0.544 nan 8.290 nan 0.000 0.527 89 I N 0.886 121.459 120.570 0.004 0.000 2.325 89 I HA 0.347 4.520 4.170 0.005 0.000 0.291 89 I C -0.782 175.257 176.117 -0.131 0.000 1.019 89 I CA -0.929 60.331 61.300 -0.067 0.000 1.302 89 I CB 0.469 38.340 38.000 -0.214 0.000 1.401 89 I HN 0.330 nan 8.210 nan 0.000 0.485 90 Y N 6.487 126.731 120.300 -0.093 0.000 2.335 90 Y HA 0.365 4.918 4.550 0.005 0.000 0.339 90 Y C -0.259 175.743 175.900 0.171 0.000 0.987 90 Y CA -0.386 57.787 58.100 0.122 0.000 1.140 90 Y CB 0.785 39.306 38.460 0.101 0.000 1.173 90 Y HN 0.332 nan 8.280 nan 0.000 0.486 91 Y N 1.151 121.745 120.300 0.490 0.000 2.342 91 Y HA 0.376 4.929 4.550 0.005 0.000 0.334 91 Y C 0.174 176.199 175.900 0.208 0.000 1.067 91 Y CA -0.966 57.376 58.100 0.403 0.000 1.128 91 Y CB 0.974 39.730 38.460 0.494 0.000 1.200 91 Y HN 0.502 nan 8.280 nan 0.000 0.464 92 c N 4.567 123.196 118.600 0.048 0.000 2.576 92 c HA 0.246 4.819 4.570 0.005 0.000 0.401 92 c C -0.228 173.840 174.090 -0.038 0.000 1.314 92 c CA -0.411 55.696 56.329 -0.371 0.000 1.855 92 c CB -1.636 40.585 42.510 -0.481 0.000 2.537 92 c HN 0.615 nan 8.230 nan 0.000 0.578 93 F N 5.123 124.863 119.950 -0.351 0.000 2.499 93 F HA 0.585 5.115 4.527 0.005 0.000 0.333 93 F C -0.988 174.625 175.800 -0.313 0.000 1.138 93 F CA -1.306 56.388 58.000 -0.511 0.000 0.945 93 F CB 0.655 39.185 39.000 -0.784 0.000 1.181 93 F HN 0.295 nan 8.300 nan 0.000 0.435 94 L N 8.769 129.637 121.223 -0.591 0.000 2.302 94 L HA 0.415 4.758 4.340 0.005 0.000 0.285 94 L C -2.232 174.127 176.870 -0.852 0.000 1.090 94 L CA -1.973 52.581 54.840 -0.477 0.000 0.866 94 L CB 0.110 42.073 42.059 -0.160 0.000 1.244 94 L HN 0.411 nan 8.230 nan 0.000 0.435 95 P HA 0.134 nan 4.420 nan 0.000 0.267 95 P C -0.258 176.775 177.300 -0.445 0.000 1.205 95 P CA 0.240 62.803 63.100 -0.895 0.000 0.765 95 P CB 0.616 32.149 31.700 -0.280 0.000 0.828 102 Y N -0.359 119.905 120.300 -0.059 0.000 2.425 102 Y HA 0.571 5.123 4.550 0.005 0.000 0.344 102 Y C -0.838 175.086 175.900 0.040 0.000 0.969 102 Y CA -0.995 57.121 58.100 0.027 0.000 1.052 102 Y CB 1.408 39.815 38.460 -0.088 0.000 1.215 102 Y HN -0.250 nan 8.280 nan 0.000 0.451 103 W N 0.780 122.241 121.300 0.268 0.000 2.736 103 W HA 0.701 5.364 4.660 0.005 0.000 0.335 103 W C 0.449 177.064 176.519 0.160 0.000 1.059 103 W CA -0.991 56.476 57.345 0.203 0.000 1.226 103 W CB 1.716 31.195 29.460 0.031 0.000 1.416 103 W HN 0.744 nan 8.180 nan 0.000 0.505 104 G N 0.709 109.775 108.800 0.443 0.000 2.516 104 G HA2 0.177 4.140 3.960 0.005 0.000 0.276 104 G HA3 0.177 4.140 3.960 0.005 0.000 0.276 104 G C 0.177 175.339 174.900 0.437 0.000 1.390 104 G CA -0.083 45.227 45.100 0.351 0.000 1.050 104 G HN 0.442 nan 8.290 nan 0.000 0.519 105 Q N -0.932 119.056 119.800 0.313 0.000 2.402 105 Q HA 0.338 4.681 4.340 0.005 0.000 0.206 105 Q C 1.062 177.192 176.000 0.217 0.000 0.919 105 Q CA 0.822 56.785 55.803 0.266 0.000 0.923 105 Q CB 0.296 29.118 28.738 0.139 0.000 1.048 105 Q HN 1.254 nan 8.270 nan 0.000 0.515 106 G N -0.341 108.534 108.800 0.125 0.000 2.721 106 G HA2 -0.121 3.842 3.960 0.005 0.000 0.686 106 G HA3 -0.121 3.842 3.960 0.005 0.000 0.686 106 G C -0.612 174.246 174.900 -0.070 0.000 1.236 106 G CA -0.201 44.754 45.100 -0.243 0.000 0.786 106 G HN 0.116 nan 8.290 nan 0.000 0.616 107 T N -0.159 114.382 114.554 -0.022 0.000 2.886 107 T HA 0.689 5.042 4.350 0.005 0.000 0.292 107 T C 0.222 174.927 174.700 0.009 0.000 1.012 107 T CA 0.578 62.682 62.100 0.006 0.000 0.982 107 T CB 1.553 70.445 68.868 0.041 0.000 1.018 107 T HN 1.619 nan 8.240 nan 0.000 0.451 108 S N 2.958 118.642 115.700 -0.026 0.000 2.537 108 S HA 0.663 5.136 4.470 0.005 0.000 0.275 108 S C -0.668 173.915 174.600 -0.028 0.000 1.272 108 S CA -0.490 57.704 58.200 -0.010 0.000 1.050 108 S CB 0.392 63.563 63.200 -0.049 0.000 0.961 108 S HN 0.582 nan 8.310 nan 0.000 0.496 109 V N 4.993 124.922 119.914 0.025 0.000 2.444 109 V HA 0.446 4.569 4.120 0.005 0.000 0.294 109 V C -0.167 175.938 176.094 0.017 0.000 1.022 109 V CA -0.618 61.656 62.300 -0.043 0.000 0.850 109 V CB 1.922 33.639 31.823 -0.178 0.000 0.992 109 V HN 0.945 nan 8.190 nan 0.000 0.426 110 T N 4.513 119.057 114.554 -0.017 0.000 2.779 110 T HA 0.529 4.881 4.350 0.005 0.000 0.280 110 T C -0.363 174.360 174.700 0.038 0.000 0.987 110 T CA -0.357 61.752 62.100 0.015 0.000 0.966 110 T CB 1.548 70.397 68.868 -0.033 0.000 0.933 110 T HN 0.336 nan 8.240 nan 0.000 0.442 111 V N 3.351 123.308 119.914 0.072 0.000 2.328 111 V HA 0.741 4.864 4.120 0.005 0.000 0.278 111 V C 0.092 176.250 176.094 0.106 0.000 1.021 111 V CA -0.455 61.890 62.300 0.076 0.000 0.838 111 V CB 0.973 32.841 31.823 0.075 0.000 0.999 111 V HN 0.904 nan 8.190 nan 0.000 0.447 112 S N 2.704 118.473 115.700 0.115 0.000 2.537 112 S HA 0.401 4.874 4.470 0.005 0.000 0.271 112 S C 0.649 175.316 174.600 0.111 0.000 1.148 112 S CA 0.142 58.434 58.200 0.153 0.000 0.868 112 S CB 2.207 65.583 63.200 0.294 0.000 1.115 112 S HN 0.923 nan 8.310 nan 0.000 0.461 113 S N 2.176 117.922 115.700 0.077 0.000 2.575 113 S HA 0.492 4.965 4.470 0.005 0.000 0.215 113 S C 0.793 175.405 174.600 0.019 0.000 0.966 113 S CA 0.193 58.419 58.200 0.042 0.000 0.911 113 S CB -0.107 63.105 63.200 0.020 0.000 0.780 113 S HN 1.064 nan 8.310 nan 0.000 0.514 114 A N 1.676 124.503 122.820 0.011 0.000 2.287 114 A HA 0.568 4.890 4.320 0.005 0.000 0.273 114 A C 0.114 177.722 177.584 0.039 0.000 1.091 114 A CA -0.598 51.379 52.037 -0.099 0.000 0.817 114 A CB 0.404 19.115 19.000 -0.483 0.000 1.069 114 A HN 0.464 nan 8.150 nan 0.000 0.492 115 K N 0.425 120.832 120.400 0.012 0.000 2.118 115 K HA 0.381 4.704 4.320 0.005 0.000 0.267 115 K C -0.359 176.394 176.600 0.254 0.000 0.991 115 K CA -0.213 56.139 56.287 0.109 0.000 0.916 115 K CB 1.072 33.607 32.500 0.058 0.000 1.041 115 K HN 0.687 nan 8.250 nan 0.000 0.455 116 T N 2.114 116.826 114.554 0.264 0.000 2.888 116 T HA 0.084 4.437 4.350 0.005 0.000 0.301 116 T C -0.218 174.642 174.700 0.267 0.000 1.001 116 T CA 0.206 62.496 62.100 0.316 0.000 1.147 116 T CB 0.408 69.393 68.868 0.194 0.000 0.931 116 T HN 0.427 nan 8.240 nan 0.000 0.541 117 T N 6.516 121.267 114.554 0.329 0.000 2.879 117 T HA 0.464 4.817 4.350 0.005 0.000 0.290 117 T C -2.539 172.288 174.700 0.211 0.000 0.993 117 T CA -1.235 60.999 62.100 0.223 0.000 0.975 117 T CB 1.894 70.874 68.868 0.187 0.000 0.981 117 T HN 0.341 nan 8.240 nan 0.000 0.439 118 P HA 0.374 nan 4.420 nan 0.000 0.276 118 P C -2.784 174.503 177.300 -0.022 0.000 1.244 118 P CA -1.854 61.283 63.100 0.061 0.000 0.801 118 P CB -0.131 31.621 31.700 0.085 0.000 1.006 119 P HA 0.152 nan 4.420 nan 0.000 0.277 119 P C -0.429 176.808 177.300 -0.106 0.000 1.240 119 P CA -0.070 62.982 63.100 -0.080 0.000 0.798 119 P CB 0.447 32.012 31.700 -0.225 0.000 0.979 120 S N 0.478 116.104 115.700 -0.124 0.000 2.480 120 S HA 0.403 4.876 4.470 0.005 0.000 0.286 120 S C -0.113 174.184 174.600 -0.505 0.000 1.180 120 S CA -0.564 57.448 58.200 -0.313 0.000 1.075 120 S CB 0.631 63.674 63.200 -0.262 0.000 0.996 120 S HN 0.184 nan 8.310 nan 0.000 0.487 121 V N 4.479 124.024 119.914 -0.616 0.000 2.409 121 V HA 0.472 4.595 4.120 0.005 0.000 0.291 121 V C -1.422 174.347 176.094 -0.541 0.000 1.020 121 V CA -0.657 61.370 62.300 -0.456 0.000 0.848 121 V CB 0.711 32.382 31.823 -0.253 0.000 0.990 121 V HN 0.781 nan 8.190 nan 0.000 0.430 122 Y N 5.623 125.931 120.300 0.014 0.000 2.425 122 Y HA 0.591 5.143 4.550 0.003 0.000 0.344 122 Y C -2.281 173.645 175.900 0.042 0.000 0.969 122 Y CA -3.095 55.022 58.100 0.029 0.000 1.052 122 Y CB 2.272 40.753 38.460 0.035 0.000 1.215 122 Y HN 0.419 nan 8.280 nan 0.000 0.451 123 P HA 0.280 nan 4.420 nan 0.000 0.278 123 P C -0.966 176.431 177.300 0.161 0.000 1.238 123 P CA -0.202 63.003 63.100 0.175 0.000 0.794 123 P CB 1.463 33.261 31.700 0.163 0.000 0.955 124 L N 1.909 123.220 121.223 0.147 0.000 2.366 124 L HA 0.585 4.928 4.340 0.005 0.000 0.266 124 L C 0.373 177.273 176.870 0.050 0.000 1.010 124 L CA -0.698 54.203 54.840 0.100 0.000 0.879 124 L CB 1.217 43.339 42.059 0.105 0.000 1.228 124 L HN 0.359 nan 8.230 nan 0.000 0.439 125 A N 4.431 127.287 122.820 0.062 0.000 2.312 125 A HA 0.915 5.237 4.320 0.005 0.000 0.328 125 A C -2.314 175.302 177.584 0.053 0.000 1.158 125 A CA -1.383 50.684 52.037 0.049 0.000 0.821 125 A CB 0.510 19.622 19.000 0.187 0.000 1.170 125 A HN 0.409 nan 8.150 nan 0.000 0.490 126 P HA 0.236 nan 4.420 nan 0.000 0.269 126 P C 0.606 177.958 177.300 0.087 0.000 1.215 126 P CA 0.204 63.339 63.100 0.058 0.000 0.780 126 P CB 0.416 32.158 31.700 0.071 0.000 0.898 137 M N 2.189 121.798 119.600 0.015 0.000 2.664 137 M HA 0.713 5.196 4.480 0.005 0.000 0.314 137 M C -0.682 175.623 176.300 0.009 0.000 1.200 137 M CA -0.788 54.516 55.300 0.005 0.000 0.916 137 M CB 1.419 34.012 32.600 -0.012 0.000 1.717 137 M HN 0.174 nan 8.290 nan 0.000 0.470 138 V N 0.843 120.751 119.914 -0.010 0.000 2.789 138 V HA 0.689 4.812 4.120 0.005 0.000 0.311 138 V C -1.001 175.015 176.094 -0.130 0.000 1.073 138 V CA -0.152 62.128 62.300 -0.033 0.000 0.921 138 V CB 2.412 34.260 31.823 0.042 0.000 1.009 138 V HN 0.939 nan 8.190 nan 0.000 0.426 139 T N 7.905 122.375 114.554 -0.141 0.000 2.779 139 T HA 0.659 5.012 4.350 0.005 0.000 0.280 139 T C -0.397 174.150 174.700 -0.255 0.000 0.987 139 T CA -0.174 61.816 62.100 -0.182 0.000 0.966 139 T CB 0.891 69.707 68.868 -0.086 0.000 0.933 139 T HN 0.556 nan 8.240 nan 0.000 0.442 140 L N 1.701 122.705 121.223 -0.365 0.000 2.271 140 L HA 0.994 5.337 4.340 0.005 0.000 0.265 140 L C 0.629 177.385 176.870 -0.191 0.000 1.013 140 L CA -1.088 53.532 54.840 -0.366 0.000 0.820 140 L CB 1.975 43.677 42.059 -0.595 0.000 1.352 140 L HN 0.786 nan 8.230 nan 0.000 0.443 141 G N -0.965 107.864 108.800 0.048 0.000 2.608 141 G HA2 0.563 4.526 3.960 0.005 0.000 0.291 141 G HA3 0.563 4.526 3.960 0.005 0.000 0.291 141 G C -2.279 172.887 174.900 0.444 0.000 1.425 141 G CA -0.308 44.974 45.100 0.302 0.000 0.787 141 G HN 0.581 nan 8.290 nan 0.000 0.484 142 c N -0.289 118.543 118.600 0.387 0.000 2.609 142 c HA 0.721 5.294 4.570 0.005 0.000 0.313 142 c C -0.669 173.516 174.090 0.158 0.000 1.175 142 c CA -0.598 55.839 56.329 0.179 0.000 1.434 142 c CB 0.969 43.444 42.510 -0.059 0.000 2.005 142 c HN 0.818 nan 8.230 nan 0.000 0.471 143 L N 4.351 125.663 121.223 0.147 0.000 2.296 143 L HA 0.812 5.155 4.340 0.005 0.000 0.286 143 L C -0.798 176.131 176.870 0.099 0.000 1.023 143 L CA 0.073 55.008 54.840 0.159 0.000 0.812 143 L CB 1.476 43.664 42.059 0.215 0.000 1.223 143 L HN 0.484 nan 8.230 nan 0.000 0.421 144 V N 5.651 125.626 119.914 0.101 0.000 2.349 144 V HA 0.483 4.606 4.120 0.005 0.000 0.284 144 V C -0.257 175.948 176.094 0.185 0.000 1.014 144 V CA -0.679 61.651 62.300 0.051 0.000 0.826 144 V CB 1.115 32.934 31.823 -0.008 0.000 1.009 144 V HN 0.769 nan 8.190 nan 0.000 0.431 145 K N 3.045 123.527 120.400 0.137 0.000 2.324 145 K HA 0.655 4.978 4.320 0.005 0.000 0.253 145 K C 0.626 177.324 176.600 0.162 0.000 0.932 145 K CA 0.156 56.547 56.287 0.173 0.000 0.799 145 K CB 1.799 34.412 32.500 0.188 0.000 1.154 145 K HN 0.922 nan 8.250 nan 0.000 0.425 146 G N 3.156 112.024 108.800 0.114 0.000 2.212 146 G HA2 -0.259 3.704 3.960 0.005 0.000 0.255 146 G HA3 -0.259 3.704 3.960 0.005 0.000 0.255 146 G C -0.823 174.138 174.900 0.101 0.000 1.062 146 G CA 0.776 45.915 45.100 0.066 0.000 0.815 146 G HN 0.642 nan 8.290 nan 0.000 0.497 147 Y N -2.061 118.269 120.300 0.050 0.000 2.567 147 Y HA 0.890 5.442 4.550 0.004 0.000 0.333 147 Y C -0.467 175.582 175.900 0.248 0.000 1.106 147 Y CA -3.170 54.926 58.100 -0.007 0.000 1.157 147 Y CB 1.490 39.743 38.460 -0.344 0.000 1.277 147 Y HN 0.450 nan 8.280 nan 0.000 0.490 148 F N 3.099 123.202 119.950 0.255 0.000 2.650 148 F HA 0.654 5.183 4.527 0.004 0.000 0.310 148 F C -3.029 173.034 175.800 0.439 0.000 1.112 148 F CA -2.305 55.895 58.000 0.334 0.000 0.986 148 F CB 2.380 41.490 39.000 0.182 0.000 1.285 148 F HN 0.440 nan 8.300 nan 0.000 0.440 149 P HA 0.202 nan 4.420 nan 0.000 0.284 149 P C -0.926 176.284 177.300 -0.150 0.000 1.292 149 P CA -0.259 62.248 63.100 -0.988 0.000 0.800 149 P CB 1.006 32.150 31.700 -0.926 0.000 1.188 150 E N 0.456 120.437 120.200 -0.366 0.000 2.408 150 E HA 0.144 4.497 4.350 0.005 0.000 0.259 150 E C -1.757 174.769 176.600 -0.123 0.000 1.110 150 E CA -0.850 55.425 56.400 -0.208 0.000 0.929 150 E CB -0.323 29.103 29.700 -0.457 0.000 0.971 150 E HN 0.435 nan 8.360 nan 0.000 0.438 151 P HA 0.224 nan 4.420 nan 0.000 0.285 151 P C -0.715 176.576 177.300 -0.015 0.000 1.285 151 P CA -0.522 62.557 63.100 -0.036 0.000 0.854 151 P CB 1.209 32.875 31.700 -0.057 0.000 1.180 152 V N -3.121 116.730 119.914 -0.105 0.000 2.919 152 V HA 0.741 4.864 4.120 0.005 0.000 0.316 152 V C -0.352 175.670 176.094 -0.120 0.000 1.077 152 V CA -0.547 61.641 62.300 -0.187 0.000 0.977 152 V CB 1.462 33.014 31.823 -0.451 0.000 1.039 152 V HN 0.483 nan 8.190 nan 0.000 0.441 153 T N 2.626 117.111 114.554 -0.115 0.000 2.791 153 T HA 0.628 4.981 4.350 0.005 0.000 0.288 153 T C -0.472 174.155 174.700 -0.122 0.000 0.999 153 T CA -0.266 61.779 62.100 -0.091 0.000 0.952 153 T CB 1.245 70.071 68.868 -0.070 0.000 0.938 153 T HN 0.698 nan 8.240 nan 0.000 0.444 154 V N 4.574 124.417 119.914 -0.118 0.000 2.435 154 V HA 0.745 4.868 4.120 0.005 0.000 0.290 154 V C 0.531 176.518 176.094 -0.179 0.000 1.030 154 V CA -0.706 61.480 62.300 -0.190 0.000 0.881 154 V CB 1.612 33.324 31.823 -0.185 0.000 0.983 154 V HN 1.086 nan 8.190 nan 0.000 0.445 155 T N 0.249 114.644 114.554 -0.265 0.000 2.887 155 T HA 0.737 5.090 4.350 0.005 0.000 0.292 155 T C -1.443 173.064 174.700 -0.322 0.000 1.087 155 T CA -0.791 61.213 62.100 -0.160 0.000 1.009 155 T CB 1.877 70.706 68.868 -0.066 0.000 1.203 155 T HN 0.463 nan 8.240 nan 0.000 0.518 156 W N 0.612 121.898 121.300 -0.023 0.000 2.739 156 W HA 0.540 5.201 4.660 0.003 0.000 0.331 156 W C -0.242 176.271 176.519 -0.009 0.000 1.049 156 W CA -0.479 56.855 57.345 -0.019 0.000 1.234 156 W CB 1.176 30.618 29.460 -0.031 0.000 1.404 156 W HN 0.804 nan 8.180 nan 0.000 0.477 157 N N 1.987 120.815 118.700 0.214 0.000 2.714 157 N HA -0.242 4.501 4.740 0.005 0.000 0.252 157 N C 0.224 175.779 175.510 0.076 0.000 1.014 157 N CA 1.722 54.850 53.050 0.129 0.000 0.735 157 N CB -1.622 36.947 38.487 0.137 0.000 0.924 157 N HN 0.553 nan 8.380 nan 0.000 0.540 158 S N -3.081 112.642 115.700 0.038 0.000 3.521 158 S HA -0.171 4.302 4.470 0.005 0.000 0.328 158 S C 1.425 176.039 174.600 0.024 0.000 1.165 158 S CA 1.833 60.041 58.200 0.014 0.000 0.941 158 S CB -1.550 61.657 63.200 0.013 0.000 0.951 158 S HN 1.655 nan 8.310 nan 0.000 0.539 159 G N -0.756 108.072 108.800 0.047 0.000 2.213 159 G HA2 -0.335 3.627 3.960 0.005 0.000 0.236 159 G HA3 -0.335 3.627 3.960 0.005 0.000 0.236 159 G C 0.885 175.818 174.900 0.056 0.000 0.991 159 G CA 0.671 45.801 45.100 0.051 0.000 0.629 159 G HN 0.875 nan 8.290 nan 0.000 0.517 160 S N -0.445 115.290 115.700 0.058 0.000 2.382 160 S HA 0.078 4.551 4.470 0.005 0.000 0.228 160 S C 1.152 175.784 174.600 0.054 0.000 1.027 160 S CA 0.813 59.043 58.200 0.050 0.000 0.991 160 S CB 0.004 63.234 63.200 0.050 0.000 0.823 160 S HN 0.491 nan 8.310 nan 0.000 0.469 161 L N 2.649 123.923 121.223 0.085 0.000 2.288 161 L HA 0.229 4.572 4.340 0.005 0.000 0.283 161 L C 0.640 177.553 176.870 0.072 0.000 1.072 161 L CA -0.199 54.682 54.840 0.069 0.000 0.862 161 L CB 0.726 42.844 42.059 0.099 0.000 1.245 161 L HN 0.292 nan 8.230 nan 0.000 0.432 162 S N -0.280 115.433 115.700 0.022 0.000 2.593 162 S HA 0.167 4.640 4.470 0.005 0.000 0.235 162 S C 0.709 175.284 174.600 -0.042 0.000 1.059 162 S CA -0.351 57.857 58.200 0.013 0.000 0.953 162 S CB 0.476 63.688 63.200 0.019 0.000 0.897 162 S HN 0.441 nan 8.310 nan 0.000 0.507 163 S N 1.270 116.933 115.700 -0.061 0.000 2.584 163 S HA 0.566 5.038 4.470 0.005 0.000 0.273 163 S C 1.102 175.611 174.600 -0.153 0.000 1.311 163 S CA 0.313 58.458 58.200 -0.092 0.000 1.034 163 S CB 0.770 63.930 63.200 -0.067 0.000 0.939 163 S HN 1.257 nan 8.310 nan 0.000 0.513 164 G N 1.223 109.904 108.800 -0.198 0.000 2.143 164 G HA2 -0.209 3.754 3.960 0.005 0.000 0.248 164 G HA3 -0.209 3.754 3.960 0.005 0.000 0.248 164 G C -0.078 174.584 174.900 -0.397 0.000 0.991 164 G CA 0.033 44.967 45.100 -0.275 0.000 0.689 164 G HN 0.668 nan 8.290 nan 0.000 0.522 165 V N 2.111 121.800 119.914 -0.376 0.000 2.427 165 V HA 0.599 4.721 4.120 0.005 0.000 0.286 165 V C -0.019 175.811 176.094 -0.439 0.000 1.034 165 V CA -0.885 61.215 62.300 -0.333 0.000 0.893 165 V CB 1.583 33.345 31.823 -0.102 0.000 0.982 165 V HN 0.359 nan 8.190 nan 0.000 0.452 166 H N 2.103 121.092 119.070 -0.136 0.000 2.658 166 H HA 0.442 5.001 4.556 0.005 0.000 0.337 166 H C -0.514 174.622 175.328 -0.320 0.000 1.009 166 H CA -0.453 55.411 56.048 -0.307 0.000 1.231 166 H CB 2.034 31.482 29.762 -0.524 0.000 1.508 166 H HN 0.525 nan 8.280 nan 0.000 0.517 167 T N 4.786 119.249 114.554 -0.151 0.000 2.758 167 T HA 0.322 4.674 4.350 0.005 0.000 0.285 167 T C 0.230 174.829 174.700 -0.168 0.000 0.981 167 T CA -0.526 61.536 62.100 -0.063 0.000 0.965 167 T CB 0.202 69.099 68.868 0.047 0.000 0.927 167 T HN 0.179 nan 8.240 nan 0.000 0.448 168 F N 3.529 123.549 119.950 0.116 0.000 2.382 168 F HA 0.403 4.932 4.527 0.004 0.000 0.331 168 F C -1.683 174.168 175.800 0.085 0.000 1.121 168 F CA -2.396 55.657 58.000 0.087 0.000 1.183 168 F CB 0.041 39.088 39.000 0.077 0.000 1.207 168 F HN 0.333 nan 8.300 nan 0.000 0.555 169 P HA 0.142 nan 4.420 nan 0.000 0.267 169 P C -0.920 176.499 177.300 0.197 0.000 1.200 169 P CA -0.258 62.946 63.100 0.173 0.000 0.772 169 P CB 0.468 32.251 31.700 0.138 0.000 0.855 170 A N 2.493 125.422 122.820 0.182 0.000 2.351 170 A HA 0.425 4.748 4.320 0.005 0.000 0.257 170 A C -0.249 177.474 177.584 0.231 0.000 1.087 170 A CA -0.187 51.985 52.037 0.226 0.000 0.798 170 A CB 0.169 19.309 19.000 0.233 0.000 1.033 170 A HN 0.375 nan 8.150 nan 0.000 0.488 171 V N 2.277 122.311 119.914 0.199 0.000 2.628 171 V HA 0.379 4.502 4.120 0.005 0.000 0.306 171 V C -0.503 175.623 176.094 0.053 0.000 1.045 171 V CA -0.622 61.753 62.300 0.125 0.000 0.905 171 V CB 1.524 33.385 31.823 0.064 0.000 0.997 171 V HN 0.800 nan 8.190 nan 0.000 0.436 172 L N 4.280 125.467 121.223 -0.061 0.000 2.275 172 L HA 0.566 4.909 4.340 0.005 0.000 0.288 172 L C -0.322 176.436 176.870 -0.187 0.000 1.046 172 L CA 0.569 55.216 54.840 -0.322 0.000 0.805 172 L CB 1.033 42.850 42.059 -0.404 0.000 1.193 172 L HN 0.808 nan 8.230 nan 0.000 0.426 173 Q N 2.908 122.594 119.800 -0.190 0.000 2.289 173 Q HA 0.356 4.698 4.340 0.005 0.000 0.270 173 Q C -0.392 175.531 176.000 -0.128 0.000 1.038 173 Q CA -0.361 55.369 55.803 -0.121 0.000 0.812 173 Q CB 1.737 30.431 28.738 -0.073 0.000 1.300 173 Q HN 0.786 nan 8.270 nan 0.000 0.427 174 S N 3.631 119.265 115.700 -0.110 0.000 3.614 174 S HA -0.176 4.297 4.470 0.005 0.000 0.360 174 S C -0.284 174.233 174.600 -0.138 0.000 1.023 174 S CA 1.120 59.259 58.200 -0.102 0.000 1.114 174 S CB -1.109 62.046 63.200 -0.073 0.000 0.907 174 S HN 0.978 nan 8.310 nan 0.000 0.470 175 D N -1.920 118.368 120.400 -0.186 0.000 3.028 175 D HA -0.190 4.452 4.640 0.005 0.000 0.207 175 D C -0.078 176.056 176.300 -0.276 0.000 1.100 175 D CA 1.577 55.428 54.000 -0.250 0.000 0.995 175 D CB -1.146 39.508 40.800 -0.244 0.000 1.108 175 D HN 0.619 nan 8.370 nan 0.000 0.421 176 L N -0.207 120.865 121.223 -0.253 0.000 2.370 176 L HA 0.485 4.828 4.340 0.005 0.000 0.266 176 L C -0.115 176.536 176.870 -0.365 0.000 1.002 176 L CA -1.083 53.633 54.840 -0.208 0.000 0.818 176 L CB 1.380 43.382 42.059 -0.095 0.000 1.325 176 L HN -0.223 nan 8.230 nan 0.000 0.418 177 Y N 0.142 120.232 120.300 -0.350 0.000 2.320 177 Y HA 0.492 5.044 4.550 0.004 0.000 0.324 177 Y C 0.377 175.976 175.900 -0.502 0.000 1.190 177 Y CA -0.201 57.570 58.100 -0.549 0.000 1.215 177 Y CB 1.810 39.677 38.460 -0.988 0.000 1.221 177 Y HN 0.389 nan 8.280 nan 0.000 0.486 178 T N 4.692 119.235 114.554 -0.018 0.000 2.912 178 T HA 0.683 5.036 4.350 0.005 0.000 0.299 178 T C -1.409 173.417 174.700 0.211 0.000 1.052 178 T CA -0.704 61.472 62.100 0.126 0.000 0.996 178 T CB 1.196 70.116 68.868 0.087 0.000 1.070 178 T HN 0.470 nan 8.240 nan 0.000 0.465 179 L N -0.390 120.999 121.223 0.277 0.000 2.491 179 L HA 1.007 5.350 4.340 0.005 0.000 0.254 179 L C -0.754 176.247 176.870 0.218 0.000 1.048 179 L CA -0.771 54.215 54.840 0.244 0.000 0.855 179 L CB 1.612 43.835 42.059 0.273 0.000 1.466 179 L HN 0.497 nan 8.230 nan 0.000 0.409 180 S N -0.205 115.649 115.700 0.256 0.000 2.599 180 S HA 0.837 5.310 4.470 0.005 0.000 0.294 180 S C -0.969 173.889 174.600 0.430 0.000 1.094 180 S CA -0.594 57.774 58.200 0.281 0.000 0.931 180 S CB 1.775 65.099 63.200 0.207 0.000 1.093 180 S HN 0.873 nan 8.310 nan 0.000 0.488 181 S N 1.236 117.168 115.700 0.386 0.000 2.513 181 S HA 0.758 5.231 4.470 0.005 0.000 0.299 181 S C -0.746 174.167 174.600 0.521 0.000 1.087 181 S CA -0.569 57.903 58.200 0.452 0.000 1.012 181 S CB 1.045 64.501 63.200 0.427 0.000 1.044 181 S HN 0.797 nan 8.310 nan 0.000 0.485 182 S N 2.688 118.625 115.700 0.394 0.000 2.536 182 S HA 0.819 5.292 4.470 0.005 0.000 0.298 182 S C -1.041 173.453 174.600 -0.177 0.000 1.083 182 S CA -0.655 57.650 58.200 0.175 0.000 0.995 182 S CB 1.575 64.937 63.200 0.271 0.000 1.058 182 S HN 0.789 nan 8.310 nan 0.000 0.488 183 V N 2.243 121.832 119.914 -0.542 0.000 2.709 183 V HA 0.747 4.870 4.120 0.005 0.000 0.308 183 V C -0.980 174.823 176.094 -0.485 0.000 1.062 183 V CA -0.143 61.714 62.300 -0.738 0.000 0.901 183 V CB 2.340 33.302 31.823 -1.436 0.000 1.003 183 V HN 1.135 nan 8.190 nan 0.000 0.425 184 T N 6.039 120.383 114.554 -0.350 0.000 2.786 184 T HA 0.664 5.017 4.350 0.005 0.000 0.283 184 T C -0.571 174.008 174.700 -0.202 0.000 0.992 184 T CA -0.319 61.641 62.100 -0.233 0.000 0.954 184 T CB 1.265 70.048 68.868 -0.142 0.000 0.934 184 T HN 1.021 nan 8.240 nan 0.000 0.440 185 V N 1.546 121.360 119.914 -0.167 0.000 3.001 185 V HA 0.830 4.953 4.120 0.005 0.000 0.314 185 V C -3.075 173.001 176.094 -0.030 0.000 1.099 185 V CA -3.469 58.773 62.300 -0.098 0.000 0.989 185 V CB 1.731 33.502 31.823 -0.086 0.000 1.040 185 V HN 0.454 nan 8.190 nan 0.000 0.434 186 P HA 0.261 nan 4.420 nan 0.000 0.268 186 P C 0.746 178.085 177.300 0.065 0.000 1.205 186 P CA 0.217 63.331 63.100 0.023 0.000 0.771 186 P CB 0.877 32.589 31.700 0.020 0.000 0.858 187 S N 1.393 117.134 115.700 0.070 0.000 2.419 187 S HA -0.154 4.319 4.470 0.005 0.000 0.235 187 S C 1.769 176.423 174.600 0.091 0.000 1.019 187 S CA 1.756 60.021 58.200 0.107 0.000 0.982 187 S CB -0.846 62.404 63.200 0.083 0.000 0.789 187 S HN 0.671 nan 8.310 nan 0.000 0.490 188 S N 1.493 117.228 115.700 0.058 0.000 2.469 188 S HA -0.104 4.368 4.470 0.005 0.000 0.238 188 S C 1.771 176.398 174.600 0.045 0.000 0.998 188 S CA 1.309 59.532 58.200 0.039 0.000 0.957 188 S CB -0.820 62.395 63.200 0.025 0.000 0.764 188 S HN 0.735 nan 8.310 nan 0.000 0.514 189 T N -4.497 110.105 114.554 0.079 0.000 3.014 189 T HA 0.246 4.599 4.350 0.005 0.000 0.250 189 T C -0.227 174.573 174.700 0.166 0.000 1.060 189 T CA -0.530 61.627 62.100 0.095 0.000 1.040 189 T CB -0.253 68.668 68.868 0.088 0.000 0.971 189 T HN 0.547 nan 8.240 nan 0.000 0.497 190 W N 2.542 123.837 121.300 -0.008 0.000 2.998 190 W HA 0.536 5.199 4.660 0.006 0.000 0.335 190 W C -2.515 174.005 176.519 0.001 0.000 1.110 190 W CA -2.346 54.998 57.345 -0.002 0.000 1.230 190 W CB 2.206 31.660 29.460 -0.011 0.000 1.405 190 W HN -0.234 nan 8.180 nan 0.000 0.493 191 P HA -0.016 nan 4.420 nan 0.000 0.255 191 P C 0.859 177.853 177.300 -0.510 0.000 1.301 191 P CA 0.663 62.962 63.100 -1.335 0.000 0.817 191 P CB 0.345 31.247 31.700 -1.330 0.000 1.259 192 S N 0.393 115.938 115.700 -0.258 0.000 2.369 192 S HA -0.180 4.293 4.470 0.005 0.000 0.225 192 S C 0.790 175.348 174.600 -0.070 0.000 1.043 192 S CA 1.385 59.513 58.200 -0.121 0.000 1.074 192 S CB -0.588 62.580 63.200 -0.054 0.000 0.962 192 S HN 0.386 nan 8.310 nan 0.000 0.433 193 E N 0.853 121.046 120.200 -0.012 0.000 2.207 193 E HA 0.433 4.786 4.350 0.005 0.000 0.270 193 E C -0.294 176.380 176.600 0.123 0.000 0.927 193 E CA -0.522 55.905 56.400 0.046 0.000 0.799 193 E CB 1.470 31.209 29.700 0.063 0.000 1.172 193 E HN 0.342 nan 8.360 nan 0.000 0.404 194 T N -1.222 113.408 114.554 0.126 0.000 2.907 194 T HA 0.370 4.723 4.350 0.005 0.000 0.298 194 T C -0.075 174.783 174.700 0.262 0.000 1.017 194 T CA -0.689 61.527 62.100 0.193 0.000 1.118 194 T CB 0.508 69.455 68.868 0.133 0.000 0.948 194 T HN 0.121 nan 8.240 nan 0.000 0.531 195 V N 3.532 123.661 119.914 0.358 0.000 2.444 195 V HA 0.526 4.649 4.120 0.005 0.000 0.294 195 V C 0.064 176.354 176.094 0.326 0.000 1.022 195 V CA -0.714 61.769 62.300 0.304 0.000 0.850 195 V CB 1.867 33.791 31.823 0.168 0.000 0.992 195 V HN 1.168 nan 8.190 nan 0.000 0.426 196 T N 3.787 118.525 114.554 0.306 0.000 2.848 196 T HA 0.393 4.745 4.350 0.005 0.000 0.285 196 T C -0.216 174.528 174.700 0.074 0.000 0.995 196 T CA -0.400 61.811 62.100 0.185 0.000 0.970 196 T CB 1.233 70.161 68.868 0.100 0.000 0.976 196 T HN 0.963 nan 8.240 nan 0.000 0.441 197 c N 3.346 121.804 118.600 -0.236 0.000 2.365 197 c HA 0.757 5.329 4.570 0.005 0.000 0.351 197 c C -0.131 173.709 174.090 -0.417 0.000 1.240 197 c CA -1.034 54.831 56.329 -0.775 0.000 2.062 197 c CB -0.865 40.784 42.510 -1.435 0.000 2.387 197 c HN 0.910 nan 8.230 nan 0.000 0.537 198 N N 1.694 120.150 118.700 -0.407 0.000 2.372 198 N HA 0.623 5.366 4.740 0.005 0.000 0.285 198 N C -1.346 174.013 175.510 -0.252 0.000 1.008 198 N CA -0.571 52.333 53.050 -0.244 0.000 0.880 198 N CB 1.984 40.374 38.487 -0.161 0.000 1.239 198 N HN 0.628 nan 8.380 nan 0.000 0.484 199 V N 1.186 120.979 119.914 -0.203 0.000 2.407 199 V HA 0.752 4.875 4.120 0.005 0.000 0.291 199 V C -0.386 175.622 176.094 -0.144 0.000 1.018 199 V CA -0.799 61.383 62.300 -0.196 0.000 0.842 199 V CB 1.173 32.867 31.823 -0.216 0.000 0.996 199 V HN 0.820 nan 8.190 nan 0.000 0.426 200 A N 3.407 126.151 122.820 -0.127 0.000 2.304 200 A HA 0.697 5.019 4.320 0.005 0.000 0.323 200 A C -0.517 177.031 177.584 -0.060 0.000 1.195 200 A CA -0.467 51.519 52.037 -0.085 0.000 0.826 200 A CB 0.600 19.553 19.000 -0.078 0.000 1.184 200 A HN 0.976 nan 8.150 nan 0.000 0.496 201 H N 4.830 123.803 119.070 -0.163 0.000 2.866 201 H HA 0.285 4.844 4.556 0.005 0.000 0.287 201 H C -2.215 173.048 175.328 -0.109 0.000 1.106 201 H CA -1.998 53.946 56.048 -0.174 0.000 1.396 201 H CB 1.741 31.392 29.762 -0.185 0.000 1.469 201 H HN 0.406 nan 8.280 nan 0.000 0.500 202 P HA -0.118 nan 4.420 nan 0.000 0.216 202 P C 1.371 178.481 177.300 -0.317 0.000 1.150 202 P CA 1.389 64.346 63.100 -0.238 0.000 0.837 202 P CB 0.174 31.769 31.700 -0.175 0.000 0.786 203 A N 0.229 122.723 122.820 -0.544 0.000 2.019 203 A HA -0.140 4.183 4.320 0.005 0.000 0.219 203 A C 2.120 179.545 177.584 -0.265 0.000 1.164 203 A CA 2.134 53.930 52.037 -0.402 0.000 0.644 203 A CB -1.283 17.468 19.000 -0.414 0.000 0.805 203 A HN 0.376 nan 8.150 nan 0.000 0.449 204 S N -2.135 113.397 115.700 -0.279 0.000 2.540 204 S HA 0.259 4.732 4.470 0.005 0.000 0.218 204 S C 0.583 175.166 174.600 -0.028 0.000 0.977 204 S CA 0.641 58.828 58.200 -0.022 0.000 0.918 204 S CB -0.213 63.104 63.200 0.194 0.000 0.806 204 S HN 0.710 nan 8.310 nan 0.000 0.496 205 S N 1.683 117.335 115.700 -0.080 0.000 3.614 205 S HA -0.138 4.335 4.470 0.005 0.000 0.360 205 S C 0.339 174.922 174.600 -0.028 0.000 1.023 205 S CA 0.980 59.147 58.200 -0.055 0.000 1.114 205 S CB -2.542 60.632 63.200 -0.043 0.000 0.907 205 S HN 1.078 nan 8.310 nan 0.000 0.470 206 T N -1.198 113.348 114.554 -0.013 0.000 2.855 206 T HA 0.742 5.095 4.350 0.005 0.000 0.281 206 T C -0.745 173.941 174.700 -0.025 0.000 1.007 206 T CA -0.889 61.208 62.100 -0.005 0.000 1.009 206 T CB 2.174 71.055 68.868 0.020 0.000 0.983 206 T HN 0.036 nan 8.240 nan 0.000 0.455 207 K N 2.433 122.811 120.400 -0.036 0.000 2.578 207 K HA 0.545 4.868 4.320 0.005 0.000 0.250 207 K C -1.719 174.846 176.600 -0.058 0.000 0.955 207 K CA -0.599 55.657 56.287 -0.053 0.000 0.825 207 K CB 2.086 34.557 32.500 -0.049 0.000 1.151 207 K HN 0.642 nan 8.250 nan 0.000 0.432 208 V N 3.218 123.084 119.914 -0.080 0.000 2.604 208 V HA 0.414 4.537 4.120 0.005 0.000 0.305 208 V C -0.607 175.429 176.094 -0.097 0.000 1.043 208 V CA -0.903 61.348 62.300 -0.082 0.000 0.888 208 V CB 2.079 33.844 31.823 -0.097 0.000 0.995 208 V HN 0.583 nan 8.190 nan 0.000 0.429 209 D N 3.926 124.281 120.400 -0.074 0.000 2.278 209 D HA 0.496 5.139 4.640 0.005 0.000 0.245 209 D C -0.559 175.709 176.300 -0.053 0.000 1.052 209 D CA -0.548 53.409 54.000 -0.072 0.000 0.834 209 D CB 2.056 42.832 40.800 -0.041 0.000 1.194 209 D HN 0.266 nan 8.370 nan 0.000 0.481 210 K N 1.823 122.186 120.400 -0.061 0.000 2.535 210 K HA 0.234 4.557 4.320 0.005 0.000 0.253 210 K C -0.174 176.448 176.600 0.037 0.000 0.953 210 K CA -0.642 55.639 56.287 -0.011 0.000 0.863 210 K CB 2.691 35.179 32.500 -0.019 0.000 1.111 210 K HN 0.280 nan 8.250 nan 0.000 0.431 211 K N 3.587 124.034 120.400 0.078 0.000 2.350 211 K HA 0.174 4.497 4.320 0.005 0.000 0.279 211 K C -0.058 176.656 176.600 0.190 0.000 1.027 211 K CA -0.490 55.881 56.287 0.140 0.000 0.969 211 K CB 0.535 33.110 32.500 0.126 0.000 0.954 211 K HN 0.357 nan 8.250 nan 0.000 0.474 212 I N 6.278 127.011 120.570 0.271 0.000 2.337 212 I HA 0.070 4.243 4.170 0.005 0.000 0.291 212 I C 0.152 176.553 176.117 0.472 0.000 1.046 212 I CA -0.391 61.097 61.300 0.313 0.000 1.324 212 I CB 0.331 38.463 38.000 0.221 0.000 1.409 212 I HN 0.362 nan 8.210 nan 0.000 0.494 213 V N 6.041 126.177 119.914 0.370 0.000 2.628 213 V HA 0.705 4.828 4.120 0.005 0.000 0.306 213 V C -2.544 173.750 176.094 0.333 0.000 1.045 213 V CA -2.256 60.229 62.300 0.309 0.000 0.905 213 V CB 1.463 33.379 31.823 0.154 0.000 0.997 213 V HN 0.487 nan 8.190 nan 0.000 0.436 214 P HA 0.250 nan 4.420 nan 0.000 0.267 214 P C -0.012 177.364 177.300 0.127 0.000 1.200 214 P CA -0.044 63.162 63.100 0.176 0.000 0.772 214 P CB 0.375 32.033 31.700 -0.070 0.000 0.855 215 R N 0.000 120.577 120.500 0.129 0.000 2.786 215 R HA 0.000 4.343 4.340 0.005 0.000 0.208 215 R CA 0.000 56.153 56.100 0.089 0.000 0.921 215 R CB 0.000 30.349 30.300 0.081 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535