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 1yfp_1_B DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TFXXXLQCFA RYPDHMKRHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE MADKQKNGIK VNFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE YQSALSKDPN EKRDHMVLLE FVTAAGI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.597 176.600 -0.004 0.000 0.988 3 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 3 K CB 0.000 nan 32.500 nan 0.000 1.064 4 G N 2.035 110.845 108.800 0.016 0.000 2.469 4 G HA2 -0.237 3.728 3.960 0.009 0.000 0.220 4 G HA3 -0.237 3.728 3.960 0.009 0.000 0.220 4 G C 1.681 176.708 174.900 0.211 0.000 1.136 4 G CA 2.271 47.429 45.100 0.096 0.000 0.759 4 G HN 0.691 nan 8.290 nan 0.000 0.562 5 E N 0.267 120.535 120.200 0.113 0.000 2.160 5 E HA -0.060 4.295 4.350 0.009 0.000 0.195 5 E C 2.669 179.373 176.600 0.173 0.000 0.991 5 E CA 1.649 58.129 56.400 0.134 0.000 0.810 5 E CB -1.318 28.394 29.700 0.019 0.000 0.742 5 E HN 0.833 nan 8.360 nan 0.000 0.466 6 E N 0.836 121.085 120.200 0.081 0.000 2.204 6 E HA -0.073 4.283 4.350 0.009 0.000 0.195 6 E C 1.980 178.582 176.600 0.003 0.000 0.990 6 E CA 1.325 57.745 56.400 0.033 0.000 0.821 6 E CB -0.764 28.927 29.700 -0.014 0.000 0.750 6 E HN 0.249 nan 8.360 nan 0.000 0.477 7 L N -0.978 120.224 121.223 -0.035 0.000 2.265 7 L HA 0.071 4.417 4.340 0.009 0.000 0.215 7 L C 1.164 177.826 176.870 -0.346 0.000 1.117 7 L CA 1.269 55.932 54.840 -0.295 0.000 0.782 7 L CB -0.622 41.123 42.059 -0.523 0.000 0.914 7 L HN 0.449 nan 8.230 nan 0.000 0.441 8 F N -1.807 118.168 119.950 0.042 0.000 2.684 8 F HA 0.272 4.804 4.527 0.008 0.000 0.298 8 F C 2.070 177.923 175.800 0.087 0.000 1.120 8 F CA 0.520 58.569 58.000 0.080 0.000 1.332 8 F CB -1.127 37.884 39.000 0.018 0.000 0.986 8 F HN -0.007 nan 8.300 nan 0.000 0.524 9 T N -0.698 113.961 114.554 0.176 0.000 2.833 9 T HA 0.229 4.584 4.350 0.009 0.000 0.269 9 T C 1.505 176.292 174.700 0.144 0.000 1.054 9 T CA 1.575 63.756 62.100 0.134 0.000 1.135 9 T CB -0.325 68.588 68.868 0.076 0.000 0.869 9 T HN 0.342 nan 8.240 nan 0.000 0.466 10 G N -0.701 108.185 108.800 0.145 0.000 3.257 10 G HA2 0.528 4.494 3.960 0.009 0.000 0.205 10 G HA3 0.528 4.494 3.960 0.009 0.000 0.205 10 G C -1.045 173.969 174.900 0.189 0.000 1.234 10 G CA -0.128 45.061 45.100 0.149 0.000 0.918 10 G HN 0.156 nan 8.290 nan 0.000 0.602 11 V N 0.461 120.461 119.914 0.144 0.000 2.508 11 V HA 0.386 4.512 4.120 0.009 0.000 0.281 11 V C -0.055 176.119 176.094 0.132 0.000 1.041 11 V CA -0.189 62.191 62.300 0.134 0.000 1.016 11 V CB 0.947 32.811 31.823 0.067 0.000 0.984 11 V HN 0.374 nan 8.190 nan 0.000 0.478 12 V N 7.736 127.761 119.914 0.185 0.000 2.555 12 V HA 0.447 4.573 4.120 0.009 0.000 0.302 12 V C -2.412 173.729 176.094 0.078 0.000 1.038 12 V CA -2.045 60.366 62.300 0.186 0.000 0.887 12 V CB 2.132 34.168 31.823 0.355 0.000 0.991 12 V HN 0.726 nan 8.190 nan 0.000 0.434 13 P HA 0.531 nan 4.420 nan 0.000 0.286 13 P C -0.961 176.322 177.300 -0.029 0.000 1.269 13 P CA -0.148 62.943 63.100 -0.014 0.000 0.787 13 P CB 0.885 32.582 31.700 -0.005 0.000 0.920 14 I N 3.033 123.556 120.570 -0.079 0.000 2.646 14 I HA 0.477 4.653 4.170 0.009 0.000 0.299 14 I C -0.246 175.821 176.117 -0.083 0.000 1.036 14 I CA -0.861 60.393 61.300 -0.076 0.000 1.074 14 I CB 2.006 39.939 38.000 -0.111 0.000 1.258 14 I HN 0.122 nan 8.210 nan 0.000 0.430 15 L N 5.949 127.140 121.223 -0.053 0.000 2.386 15 L HA 0.726 5.072 4.340 0.009 0.000 0.271 15 L C -1.318 175.554 176.870 0.003 0.000 0.993 15 L CA -0.533 54.281 54.840 -0.044 0.000 0.819 15 L CB 1.986 44.026 42.059 -0.030 0.000 1.294 15 L HN 0.297 nan 8.230 nan 0.000 0.414 16 V N 1.928 121.853 119.914 0.019 0.000 2.588 16 V HA 0.584 4.710 4.120 0.009 0.000 0.304 16 V C -0.808 175.363 176.094 0.128 0.000 1.042 16 V CA -0.673 61.699 62.300 0.121 0.000 0.877 16 V CB 1.982 33.963 31.823 0.262 0.000 0.996 16 V HN 0.633 nan 8.190 nan 0.000 0.425 17 E N 4.004 124.294 120.200 0.150 0.000 2.241 17 E HA 0.652 5.008 4.350 0.009 0.000 0.263 17 E C -1.146 175.553 176.600 0.165 0.000 0.882 17 E CA -0.485 55.996 56.400 0.134 0.000 0.769 17 E CB 2.596 32.343 29.700 0.078 0.000 1.185 17 E HN 0.694 nan 8.360 nan 0.000 0.415 18 L N 1.386 122.724 121.223 0.191 0.000 2.385 18 L HA 0.763 5.108 4.340 0.009 0.000 0.273 18 L C -0.567 176.316 176.870 0.022 0.000 0.990 18 L CA -0.138 54.796 54.840 0.157 0.000 0.821 18 L CB 1.663 43.920 42.059 0.331 0.000 1.279 18 L HN 0.747 nan 8.230 nan 0.000 0.412 19 D N 3.266 123.617 120.400 -0.081 0.000 2.344 19 D HA 0.685 5.330 4.640 0.009 0.000 0.239 19 D C -0.197 175.875 176.300 -0.381 0.000 1.064 19 D CA 0.145 54.025 54.000 -0.201 0.000 0.829 19 D CB 1.950 42.677 40.800 -0.122 0.000 1.129 19 D HN 0.902 nan 8.370 nan 0.000 0.506 20 G N -0.062 108.262 108.800 -0.794 0.000 2.605 20 G HA2 0.594 4.560 3.960 0.009 0.000 0.296 20 G HA3 0.594 4.560 3.960 0.009 0.000 0.296 20 G C -1.611 172.779 174.900 -0.850 0.000 1.304 20 G CA -0.447 44.039 45.100 -1.022 0.000 0.941 20 G HN 0.521 nan 8.290 nan 0.000 0.475 21 D N -0.143 120.014 120.400 -0.405 0.000 2.613 21 D HA 0.370 5.015 4.640 0.009 0.000 0.230 21 D C -1.371 174.967 176.300 0.063 0.000 1.365 21 D CA -0.223 53.721 54.000 -0.093 0.000 0.976 21 D CB 1.935 42.693 40.800 -0.069 0.000 1.415 21 D HN 0.190 nan 8.370 nan 0.000 0.589 22 V N 4.570 124.617 119.914 0.222 0.000 2.376 22 V HA 0.327 4.452 4.120 0.009 0.000 0.287 22 V C 0.348 176.584 176.094 0.238 0.000 1.015 22 V CA -0.779 61.623 62.300 0.170 0.000 0.834 22 V CB 1.120 32.958 31.823 0.025 0.000 1.001 22 V HN 0.683 nan 8.190 nan 0.000 0.428 23 N N 4.076 122.922 118.700 0.243 0.000 2.735 23 N HA -0.214 4.532 4.740 0.009 0.000 0.248 23 N C 1.173 176.821 175.510 0.231 0.000 1.083 23 N CA 1.917 55.121 53.050 0.255 0.000 0.703 23 N CB -1.032 37.624 38.487 0.282 0.000 1.005 23 N HN 1.442 nan 8.380 nan 0.000 0.550 24 G N -2.286 106.600 108.800 0.143 0.000 2.241 24 G HA2 -0.340 3.625 3.960 0.009 0.000 0.244 24 G HA3 -0.340 3.625 3.960 0.009 0.000 0.244 24 G C -0.186 174.691 174.900 -0.039 0.000 0.998 24 G CA 0.378 45.488 45.100 0.017 0.000 0.621 24 G HN 0.676 nan 8.290 nan 0.000 0.519 25 H N 1.789 120.899 119.070 0.067 0.000 2.742 25 H HA 0.562 5.123 4.556 0.009 0.000 0.302 25 H C 0.561 175.995 175.328 0.177 0.000 1.069 25 H CA 0.130 56.236 56.048 0.096 0.000 1.446 25 H CB 0.785 30.591 29.762 0.073 0.000 1.462 25 H HN 0.242 nan 8.280 nan 0.000 0.499 26 K N 4.120 124.650 120.400 0.216 0.000 2.130 26 K HA 0.457 4.783 4.320 0.009 0.000 0.268 26 K C -0.723 176.029 176.600 0.253 0.000 0.983 26 K CA -0.579 55.780 56.287 0.120 0.000 0.893 26 K CB 1.419 33.929 32.500 0.016 0.000 1.066 26 K HN 0.566 nan 8.250 nan 0.000 0.450 27 F N -2.469 117.475 119.950 -0.010 0.000 2.741 27 F HA 0.560 5.093 4.527 0.010 0.000 0.313 27 F C -1.071 174.730 175.800 0.001 0.000 1.153 27 F CA -1.020 56.974 58.000 -0.010 0.000 0.931 27 F CB 1.441 40.418 39.000 -0.039 0.000 1.335 27 F HN 0.245 nan 8.300 nan 0.000 0.460 28 S N 0.617 116.440 115.700 0.204 0.000 2.549 28 S HA 0.853 5.328 4.470 0.009 0.000 0.280 28 S C -1.516 173.238 174.600 0.256 0.000 1.109 28 S CA -0.740 57.535 58.200 0.125 0.000 0.905 28 S CB 2.242 65.481 63.200 0.065 0.000 1.081 28 S HN 0.654 nan 8.310 nan 0.000 0.477 29 V N 1.587 121.656 119.914 0.258 0.000 2.841 29 V HA 0.703 4.828 4.120 0.009 0.000 0.310 29 V C -0.559 175.678 176.094 0.237 0.000 1.090 29 V CA -0.592 61.900 62.300 0.319 0.000 0.930 29 V CB 2.308 34.415 31.823 0.474 0.000 1.014 29 V HN 0.819 nan 8.190 nan 0.000 0.425 30 S N 1.280 117.100 115.700 0.199 0.000 2.521 30 S HA 0.893 5.369 4.470 0.009 0.000 0.295 30 S C 0.014 174.643 174.600 0.048 0.000 1.098 30 S CA -0.325 57.943 58.200 0.113 0.000 0.999 30 S CB 1.928 65.168 63.200 0.066 0.000 1.034 30 S HN 1.211 nan 8.310 nan 0.000 0.483 31 G N 0.983 109.756 108.800 -0.045 0.000 2.642 31 G HA2 0.742 4.708 3.960 0.009 0.000 0.293 31 G HA3 0.742 4.708 3.960 0.009 0.000 0.293 31 G C -1.345 173.360 174.900 -0.325 0.000 1.341 31 G CA -0.666 44.212 45.100 -0.370 0.000 0.916 31 G HN 0.728 nan 8.290 nan 0.000 0.474 32 E N -1.652 118.276 120.200 -0.454 0.000 2.407 32 E HA 0.887 5.243 4.350 0.009 0.000 0.279 32 E C -0.113 176.287 176.600 -0.334 0.000 1.012 32 E CA -0.294 55.929 56.400 -0.295 0.000 0.800 32 E CB 1.415 30.999 29.700 -0.193 0.000 1.276 32 E HN 2.470 nan 8.360 nan 0.000 0.452 33 G N -0.107 108.549 108.800 -0.241 0.000 2.336 33 G HA2 0.440 4.406 3.960 0.009 0.000 0.286 33 G HA3 0.440 4.406 3.960 0.009 0.000 0.286 33 G C -1.608 173.175 174.900 -0.195 0.000 1.269 33 G CA -0.389 44.573 45.100 -0.230 0.000 0.873 33 G HN 0.711 nan 8.290 nan 0.000 0.494 34 E N -1.251 118.821 120.200 -0.213 0.000 2.288 34 E HA 0.593 4.949 4.350 0.009 0.000 0.268 34 E C -0.447 175.951 176.600 -0.336 0.000 0.885 34 E CA -0.816 55.461 56.400 -0.205 0.000 0.767 34 E CB 2.481 32.099 29.700 -0.137 0.000 1.220 34 E HN 0.813 nan 8.360 nan 0.000 0.427 35 G N 1.085 109.624 108.800 -0.435 0.000 2.542 35 G HA2 0.418 4.383 3.960 0.009 0.000 0.311 35 G HA3 0.418 4.383 3.960 0.009 0.000 0.311 35 G C -1.422 173.455 174.900 -0.039 0.000 1.298 35 G CA -0.330 44.311 45.100 -0.766 0.000 0.973 35 G HN 0.380 nan 8.290 nan 0.000 0.487 36 D N 1.409 121.891 120.400 0.136 0.000 2.389 36 D HA 0.462 5.107 4.640 0.009 0.000 0.256 36 D C 1.075 177.626 176.300 0.419 0.000 1.239 36 D CA -0.147 54.051 54.000 0.330 0.000 0.925 36 D CB 1.425 42.372 40.800 0.246 0.000 1.145 36 D HN 0.362 nan 8.370 nan 0.000 0.542 37 A N 2.468 125.592 122.820 0.507 0.000 2.019 37 A HA -0.102 4.224 4.320 0.009 0.000 0.219 37 A C 1.948 179.654 177.584 0.203 0.000 1.164 37 A CA 1.482 53.721 52.037 0.336 0.000 0.644 37 A CB -0.294 18.837 19.000 0.219 0.000 0.805 37 A HN 0.548 nan 8.150 nan 0.000 0.449 38 T N -1.548 113.128 114.554 0.203 0.000 2.788 38 T HA -0.128 4.227 4.350 0.009 0.000 0.268 38 T C 1.384 175.989 174.700 -0.158 0.000 1.044 38 T CA 1.744 63.861 62.100 0.028 0.000 1.139 38 T CB -0.344 68.555 68.868 0.052 0.000 0.867 38 T HN 0.653 nan 8.240 nan 0.000 0.454 39 Y N 0.033 120.410 120.300 0.128 0.000 2.458 39 Y HA 0.378 4.934 4.550 0.009 0.000 0.254 39 Y C 1.800 177.793 175.900 0.155 0.000 1.120 39 Y CA -0.122 58.056 58.100 0.130 0.000 1.282 39 Y CB 0.313 38.865 38.460 0.154 0.000 1.109 39 Y HN 0.273 nan 8.280 nan 0.000 0.526 40 G N 1.554 110.513 108.800 0.265 0.000 2.246 40 G HA2 -0.317 3.648 3.960 0.009 0.000 0.273 40 G HA3 -0.317 3.648 3.960 0.009 0.000 0.273 40 G C -0.018 175.010 174.900 0.213 0.000 1.055 40 G CA 0.267 45.484 45.100 0.196 0.000 0.851 40 G HN 0.309 nan 8.290 nan 0.000 0.500 41 K N -0.493 120.019 120.400 0.187 0.000 2.270 41 K HA 0.784 5.110 4.320 0.009 0.000 0.255 41 K C -0.557 175.949 176.600 -0.157 0.000 0.936 41 K CA -0.983 55.273 56.287 -0.052 0.000 0.809 41 K CB 0.927 33.433 32.500 0.010 0.000 1.131 41 K HN 0.113 nan 8.250 nan 0.000 0.427 42 L N 2.067 123.118 121.223 -0.286 0.000 2.408 42 L HA 0.433 4.778 4.340 0.009 0.000 0.268 42 L C -0.890 175.818 176.870 -0.270 0.000 0.986 42 L CA -0.491 54.176 54.840 -0.288 0.000 0.820 42 L CB 2.482 44.407 42.059 -0.224 0.000 1.303 42 L HN 0.592 nan 8.230 nan 0.000 0.411 43 T N 3.896 118.302 114.554 -0.247 0.000 2.847 43 T HA 0.736 5.091 4.350 0.009 0.000 0.291 43 T C -0.899 173.673 174.700 -0.214 0.000 0.998 43 T CA -0.460 61.516 62.100 -0.206 0.000 0.967 43 T CB 1.167 69.924 68.868 -0.185 0.000 0.954 43 T HN 0.064 nan 8.240 nan 0.000 0.441 44 L N 2.493 123.596 121.223 -0.201 0.000 2.350 44 L HA 0.697 5.043 4.340 0.009 0.000 0.260 44 L C -0.256 176.352 176.870 -0.436 0.000 1.015 44 L CA -0.991 53.632 54.840 -0.362 0.000 0.821 44 L CB 2.185 44.026 42.059 -0.362 0.000 1.370 44 L HN 0.595 nan 8.230 nan 0.000 0.416 45 K N 1.077 121.056 120.400 -0.703 0.000 2.471 45 K HA 0.701 5.026 4.320 0.009 0.000 0.252 45 K C -1.861 174.219 176.600 -0.866 0.000 0.938 45 K CA -0.297 55.660 56.287 -0.550 0.000 0.796 45 K CB 1.426 33.752 32.500 -0.291 0.000 1.161 45 K HN 0.276 nan 8.250 nan 0.000 0.425 46 F N 3.982 123.804 119.950 -0.213 0.000 2.508 46 F HA 0.561 5.093 4.527 0.009 0.000 0.325 46 F C -0.296 175.463 175.800 -0.068 0.000 1.090 46 F CA -0.945 56.929 58.000 -0.209 0.000 0.945 46 F CB 1.526 40.318 39.000 -0.346 0.000 1.156 46 F HN 0.260 nan 8.300 nan 0.000 0.463 47 I N 2.099 122.827 120.570 0.264 0.000 2.498 47 I HA 0.305 4.480 4.170 0.009 0.000 0.290 47 I C -0.997 175.373 176.117 0.420 0.000 1.032 47 I CA -0.436 61.046 61.300 0.303 0.000 1.073 47 I CB 1.732 39.808 38.000 0.126 0.000 1.251 47 I HN 0.706 nan 8.210 nan 0.000 0.426 48 C N 5.204 124.811 119.300 0.512 0.000 2.482 48 C HA 0.357 4.823 4.460 0.009 0.000 0.378 48 C C 1.715 176.846 174.990 0.235 0.000 1.284 48 C CA 0.131 59.370 59.018 0.367 0.000 1.826 48 C CB -0.562 27.344 27.740 0.278 0.000 2.473 48 C HN 0.943 nan 8.230 nan 0.000 0.562 49 T N 0.518 115.188 114.554 0.193 0.000 3.086 49 T HA 0.018 4.373 4.350 0.009 0.000 0.250 49 T C 1.043 175.810 174.700 0.112 0.000 1.074 49 T CA 0.831 63.011 62.100 0.133 0.000 0.988 49 T CB -0.334 68.599 68.868 0.108 0.000 0.988 49 T HN 0.845 nan 8.240 nan 0.000 0.530 50 T N -2.034 112.598 114.554 0.130 0.000 3.092 50 T HA 0.640 4.995 4.350 0.009 0.000 0.258 50 T C 1.235 175.989 174.700 0.090 0.000 1.031 50 T CA 0.125 62.290 62.100 0.108 0.000 0.925 50 T CB 0.218 69.168 68.868 0.137 0.000 1.036 50 T HN 0.811 nan 8.240 nan 0.000 0.544 51 G N 0.963 109.816 108.800 0.088 0.000 2.390 51 G HA2 0.333 4.298 3.960 0.009 0.000 0.202 51 G HA3 0.333 4.298 3.960 0.009 0.000 0.202 51 G C -0.465 174.471 174.900 0.060 0.000 1.210 51 G CA -0.296 44.843 45.100 0.065 0.000 1.271 51 G HN 0.705 nan 8.290 nan 0.000 0.543 52 K N -0.412 119.998 120.400 0.016 0.000 2.172 52 K HA 0.827 5.152 4.320 0.009 0.000 0.276 52 K C 0.015 176.540 176.600 -0.125 0.000 1.013 52 K CA -0.122 56.148 56.287 -0.028 0.000 0.913 52 K CB 1.368 33.835 32.500 -0.055 0.000 1.055 52 K HN 1.587 nan 8.250 nan 0.000 0.461 53 L N 4.341 125.427 121.223 -0.228 0.000 2.462 53 L HA 0.234 4.579 4.340 0.009 0.000 0.272 53 L C -1.295 175.306 176.870 -0.447 0.000 1.166 53 L CA -1.326 53.205 54.840 -0.515 0.000 0.880 53 L CB 1.345 42.866 42.059 -0.898 0.000 1.142 53 L HN 0.620 nan 8.230 nan 0.000 0.473 54 P HA -0.031 nan 4.420 nan 0.000 0.229 54 P C -0.247 176.826 177.300 -0.378 0.000 1.160 54 P CA 0.686 63.530 63.100 -0.426 0.000 0.777 54 P CB -0.061 31.327 31.700 -0.520 0.000 0.814 55 V N -5.609 113.970 119.914 -0.558 0.000 3.113 55 V HA 0.714 4.839 4.120 0.009 0.000 0.316 55 V C -3.060 172.740 176.094 -0.490 0.000 1.125 55 V CA -3.277 58.649 62.300 -0.623 0.000 1.026 55 V CB 1.364 32.841 31.823 -0.576 0.000 1.080 55 V HN -0.342 nan 8.190 nan 0.000 0.444 56 P HA 0.269 nan 4.420 nan 0.000 0.280 56 P C -0.135 177.123 177.300 -0.071 0.000 1.244 56 P CA 0.009 62.996 63.100 -0.187 0.000 0.784 56 P CB 0.578 32.179 31.700 -0.165 0.000 0.913 57 W N 4.496 125.856 121.300 0.100 0.000 2.304 57 W HA -0.184 4.481 4.660 0.009 0.000 0.315 57 W C -0.589 176.008 176.519 0.130 0.000 1.233 57 W CA 1.680 59.116 57.345 0.151 0.000 1.261 57 W CB -2.541 27.088 29.460 0.282 0.000 1.150 57 W HN 0.510 nan 8.180 nan 0.000 0.494 58 P HA -0.224 nan 4.420 nan 0.000 0.216 58 P C 1.554 179.060 177.300 0.344 0.000 1.150 58 P CA 3.010 66.329 63.100 0.365 0.000 0.843 58 P CB -0.767 31.139 31.700 0.343 0.000 0.787 59 T N -3.610 111.010 114.554 0.109 0.000 3.025 59 T HA -0.052 4.303 4.350 0.009 0.000 0.270 59 T C 1.453 176.337 174.700 0.307 0.000 1.126 59 T CA 0.877 63.082 62.100 0.175 0.000 1.105 59 T CB -1.016 67.850 68.868 -0.003 0.000 0.884 59 T HN 0.094 nan 8.240 nan 0.000 0.522 60 L N 0.026 121.330 121.223 0.136 0.000 2.664 60 L HA 0.275 4.620 4.340 0.009 0.000 0.233 60 L C 2.386 179.115 176.870 -0.236 0.000 1.113 60 L CA -0.190 54.551 54.840 -0.165 0.000 0.896 60 L CB 0.036 41.791 42.059 -0.507 0.000 1.163 60 L HN 0.079 nan 8.230 nan 0.000 0.497 61 V N 0.619 120.557 119.914 0.040 0.000 2.252 61 V HA -0.361 3.765 4.120 0.009 0.000 0.249 61 V C 2.794 178.867 176.094 -0.034 0.000 1.056 61 V CA 2.860 65.143 62.300 -0.027 0.000 1.022 61 V CB -1.066 30.596 31.823 -0.267 0.000 0.641 61 V HN 0.697 nan 8.190 nan 0.000 0.445 62 T N -3.117 111.476 114.554 0.066 0.000 2.833 62 T HA -0.202 4.153 4.350 0.009 0.000 0.269 62 T C 1.737 176.496 174.700 0.099 0.000 1.054 62 T CA 1.954 64.106 62.100 0.086 0.000 1.135 62 T CB -0.691 68.323 68.868 0.243 0.000 0.869 62 T HN 0.482 nan 8.240 nan 0.000 0.466 63 T N 1.280 115.849 114.554 0.025 0.000 2.737 63 T HA 0.181 4.537 4.350 0.009 0.000 0.265 63 T C 0.682 175.366 174.700 -0.028 0.000 1.038 63 T CA 0.641 62.710 62.100 -0.051 0.000 1.144 63 T CB -0.490 68.258 68.868 -0.200 0.000 0.866 63 T HN 0.441 nan 8.240 nan 0.000 0.434 69 Q N 0.067 119.875 119.800 0.013 0.000 2.364 69 Q HA -0.156 4.190 4.340 0.009 0.000 0.209 69 Q C 2.071 177.782 176.000 -0.482 0.000 0.977 69 Q CA 1.929 57.507 55.803 -0.376 0.000 0.885 69 Q CB -0.031 28.139 28.738 -0.948 0.000 0.941 69 Q HN 0.945 nan 8.270 nan 0.000 0.464 70 C N -1.534 117.638 119.300 -0.213 0.000 2.491 70 C HA 0.056 4.521 4.460 0.009 0.000 0.277 70 C C 1.492 176.167 174.990 -0.525 0.000 1.455 70 C CA -0.427 58.421 59.018 -0.284 0.000 1.758 70 C CB -1.421 26.174 27.740 -0.241 0.000 1.745 70 C HN 0.231 nan 8.230 nan 0.000 0.558 71 F N 1.796 121.706 119.950 -0.066 0.000 2.732 71 F HA 0.445 4.978 4.527 0.010 0.000 0.303 71 F C 1.756 177.539 175.800 -0.027 0.000 1.110 71 F CA 0.105 58.103 58.000 -0.004 0.000 1.355 71 F CB -0.481 38.556 39.000 0.063 0.000 1.081 71 F HN 0.198 nan 8.300 nan 0.000 0.565 72 A N 1.195 124.040 122.820 0.041 0.000 2.498 72 A HA 0.161 4.486 4.320 0.009 0.000 0.239 72 A C 0.774 178.397 177.584 0.064 0.000 1.068 72 A CA -0.377 51.658 52.037 -0.003 0.000 0.766 72 A CB 0.158 19.131 19.000 -0.046 0.000 1.003 72 A HN 0.223 nan 8.150 nan 0.000 0.497 73 R N 2.548 123.043 120.500 -0.009 0.000 2.242 73 R HA 0.172 4.518 4.340 0.009 0.000 0.334 73 R C -1.732 174.528 176.300 -0.066 0.000 1.071 73 R CA 0.126 56.231 56.100 0.009 0.000 0.922 73 R CB -0.123 30.169 30.300 -0.013 0.000 1.023 73 R HN 0.665 nan 8.270 nan 0.000 0.458 74 Y N 6.309 126.563 120.300 -0.077 0.000 2.367 74 Y HA 0.284 4.840 4.550 0.010 0.000 0.342 74 Y C -1.479 174.337 175.900 -0.140 0.000 0.979 74 Y CA -2.183 55.850 58.100 -0.110 0.000 1.161 74 Y CB 1.145 39.545 38.460 -0.100 0.000 1.155 74 Y HN 0.545 nan 8.280 nan 0.000 0.503 75 P HA 0.049 nan 4.420 nan 0.000 0.268 75 P C 0.801 178.021 177.300 -0.132 0.000 1.208 75 P CA 0.818 63.849 63.100 -0.116 0.000 0.777 75 P CB 0.548 32.163 31.700 -0.141 0.000 0.875 76 D N 1.373 121.766 120.400 -0.011 0.000 2.170 76 D HA -0.282 4.363 4.640 0.009 0.000 0.193 76 D C 1.517 177.829 176.300 0.021 0.000 1.004 76 D CA 2.195 56.208 54.000 0.021 0.000 0.860 76 D CB -1.405 39.423 40.800 0.046 0.000 0.931 76 D HN 0.770 nan 8.370 nan 0.000 0.448 77 H N -0.929 118.158 119.070 0.028 0.000 2.491 77 H HA 0.074 4.635 4.556 0.009 0.000 0.290 77 H C 1.851 177.228 175.328 0.081 0.000 1.050 77 H CA 1.278 57.348 56.048 0.037 0.000 1.309 77 H CB -0.428 29.349 29.762 0.024 0.000 1.392 77 H HN 0.501 nan 8.280 nan 0.000 0.554 78 M N 0.495 119.854 119.600 -0.400 0.000 2.495 78 M HA 0.131 4.617 4.480 0.009 0.000 0.237 78 M C 1.566 177.916 176.300 0.083 0.000 1.131 78 M CA 0.025 55.302 55.300 -0.038 0.000 1.032 78 M CB 0.238 32.772 32.600 -0.111 0.000 1.513 78 M HN -0.005 nan 8.290 nan 0.000 0.488 79 K N 1.685 122.067 120.400 -0.029 0.000 2.228 79 K HA -0.181 4.144 4.320 0.009 0.000 0.205 79 K C 2.392 178.865 176.600 -0.212 0.000 1.045 79 K CA 1.993 58.216 56.287 -0.106 0.000 0.931 79 K CB -0.366 32.090 32.500 -0.074 0.000 0.727 79 K HN 0.485 nan 8.250 nan 0.000 0.458 80 R N 0.374 120.730 120.500 -0.239 0.000 2.323 80 R HA -0.018 4.327 4.340 0.009 0.000 0.198 80 R C 0.957 176.884 176.300 -0.622 0.000 0.988 80 R CA 1.117 56.975 56.100 -0.403 0.000 1.041 80 R CB -0.989 29.065 30.300 -0.410 0.000 0.926 80 R HN 0.409 nan 8.270 nan 0.000 0.476 81 H N -0.985 117.952 119.070 -0.221 0.000 2.594 81 H HA 0.115 4.676 4.556 0.009 0.000 0.279 81 H C -0.496 174.633 175.328 -0.332 0.000 1.042 81 H CA -0.493 55.421 56.048 -0.224 0.000 1.177 81 H CB 0.666 30.251 29.762 -0.294 0.000 1.524 81 H HN 0.330 nan 8.280 nan 0.000 0.537 82 D N 1.212 121.288 120.400 -0.540 0.000 2.508 82 D HA -0.059 4.586 4.640 0.009 0.000 0.224 82 D C 1.097 177.212 176.300 -0.308 0.000 1.171 82 D CA -0.418 53.143 54.000 -0.732 0.000 1.006 82 D CB -0.536 39.680 40.800 -0.973 0.000 1.073 82 D HN 0.159 nan 8.370 nan 0.000 0.513 83 F N 2.894 122.606 119.950 -0.396 0.000 2.134 83 F HA -0.173 4.358 4.527 0.007 0.000 0.299 83 F C 1.220 176.796 175.800 -0.373 0.000 1.097 83 F CA 1.376 59.128 58.000 -0.413 0.000 1.264 83 F CB -0.227 38.443 39.000 -0.550 0.000 1.001 83 F HN 0.195 nan 8.300 nan 0.000 0.479 84 F N 1.175 121.073 119.950 -0.087 0.000 2.046 84 F HA -0.204 4.329 4.527 0.010 0.000 0.297 84 F C 2.433 178.126 175.800 -0.179 0.000 1.123 84 F CA 1.957 59.860 58.000 -0.161 0.000 1.199 84 F CB -0.946 38.068 39.000 0.023 0.000 0.972 84 F HN -0.174 nan 8.300 nan 0.000 0.474 85 K N 0.313 120.668 120.400 -0.075 0.000 2.097 85 K HA -0.140 4.185 4.320 0.009 0.000 0.205 85 K C 2.283 178.848 176.600 -0.060 0.000 1.050 85 K CA 1.477 57.663 56.287 -0.169 0.000 0.938 85 K CB -0.463 31.808 32.500 -0.382 0.000 0.718 85 K HN 0.308 nan 8.250 nan 0.000 0.442 86 S N 1.077 116.674 115.700 -0.171 0.000 2.419 86 S HA -0.150 4.325 4.470 0.009 0.000 0.235 86 S C 2.080 176.586 174.600 -0.157 0.000 1.019 86 S CA 1.137 59.238 58.200 -0.165 0.000 0.982 86 S CB -0.220 62.858 63.200 -0.204 0.000 0.789 86 S HN 0.293 nan 8.310 nan 0.000 0.490 87 A N 0.943 123.627 122.820 -0.227 0.000 2.208 87 A HA 0.393 4.719 4.320 0.009 0.000 0.209 87 A C 1.001 178.608 177.584 0.038 0.000 1.161 87 A CA 0.175 52.128 52.037 -0.140 0.000 0.782 87 A CB -0.358 18.523 19.000 -0.198 0.000 0.816 87 A HN 0.503 nan 8.150 nan 0.000 0.477 88 M N 0.052 119.717 119.600 0.109 0.000 2.242 88 M HA 0.223 4.709 4.480 0.009 0.000 0.344 88 M C -1.759 174.595 176.300 0.090 0.000 1.140 88 M CA -2.377 53.046 55.300 0.205 0.000 1.160 88 M CB 0.165 33.034 32.600 0.449 0.000 1.491 88 M HN -0.022 nan 8.290 nan 0.000 0.459 89 P HA 0.088 nan 4.420 nan 0.000 0.264 89 P C 0.687 178.084 177.300 0.163 0.000 1.259 89 P CA 0.334 63.532 63.100 0.163 0.000 0.841 89 P CB 0.147 31.827 31.700 -0.034 0.000 1.232 90 E N -0.101 120.151 120.200 0.087 0.000 2.209 90 E HA 0.117 4.472 4.350 0.009 0.000 0.196 90 E C 1.426 178.070 176.600 0.073 0.000 0.993 90 E CA 0.849 57.292 56.400 0.071 0.000 0.819 90 E CB -1.432 28.298 29.700 0.049 0.000 0.745 90 E HN 0.584 nan 8.360 nan 0.000 0.477 91 G N 0.418 109.267 108.800 0.081 0.000 2.681 91 G HA2 -0.101 3.864 3.960 0.009 0.000 0.220 91 G HA3 -0.101 3.864 3.960 0.009 0.000 0.220 91 G C -0.367 174.587 174.900 0.090 0.000 1.353 91 G CA -0.121 44.981 45.100 0.003 0.000 0.872 91 G HN 0.843 nan 8.290 nan 0.000 0.557 92 Y N -4.021 116.351 120.300 0.120 0.000 2.655 92 Y HA 0.751 5.306 4.550 0.008 0.000 0.336 92 Y C -0.307 175.697 175.900 0.173 0.000 1.154 92 Y CA -1.442 56.753 58.100 0.158 0.000 1.055 92 Y CB 0.940 39.542 38.460 0.236 0.000 1.295 92 Y HN 0.803 nan 8.280 nan 0.000 0.465 93 V N 2.247 122.432 119.914 0.453 0.000 2.427 93 V HA 0.405 4.531 4.120 0.009 0.000 0.286 93 V C -0.660 175.690 176.094 0.426 0.000 1.034 93 V CA -0.522 61.980 62.300 0.337 0.000 0.893 93 V CB 1.325 33.279 31.823 0.218 0.000 0.982 93 V HN 0.808 nan 8.190 nan 0.000 0.452 94 Q N 4.147 124.180 119.800 0.388 0.000 2.341 94 Q HA 0.506 4.852 4.340 0.009 0.000 0.268 94 Q C -0.916 175.221 176.000 0.228 0.000 1.013 94 Q CA -0.493 55.520 55.803 0.351 0.000 0.798 94 Q CB 1.460 30.468 28.738 0.450 0.000 1.253 94 Q HN 0.821 nan 8.270 nan 0.000 0.457 95 E N 3.614 123.925 120.200 0.184 0.000 2.256 95 E HA 0.645 5.000 4.350 0.009 0.000 0.267 95 E C -0.940 175.734 176.600 0.125 0.000 0.892 95 E CA -0.953 55.528 56.400 0.134 0.000 0.775 95 E CB 2.269 32.033 29.700 0.106 0.000 1.207 95 E HN 0.485 nan 8.360 nan 0.000 0.420 96 R N 0.619 121.173 120.500 0.090 0.000 2.734 96 R HA 0.541 4.886 4.340 0.009 0.000 0.271 96 R C -1.195 175.103 176.300 -0.003 0.000 1.021 96 R CA -0.889 55.249 56.100 0.065 0.000 0.893 96 R CB 2.421 32.758 30.300 0.061 0.000 1.244 96 R HN 0.412 nan 8.270 nan 0.000 0.464 97 T N 1.937 116.461 114.554 -0.050 0.000 2.881 97 T HA 0.548 4.903 4.350 0.009 0.000 0.290 97 T C -0.466 174.013 174.700 -0.368 0.000 1.000 97 T CA -0.533 61.423 62.100 -0.240 0.000 0.978 97 T CB 1.118 69.791 68.868 -0.325 0.000 0.997 97 T HN 0.310 nan 8.240 nan 0.000 0.443 98 I N 3.416 123.665 120.570 -0.536 0.000 2.418 98 I HA 0.452 4.627 4.170 0.009 0.000 0.287 98 I C -1.106 174.583 176.117 -0.713 0.000 1.008 98 I CA -0.835 60.062 61.300 -0.671 0.000 1.104 98 I CB 1.348 38.885 38.000 -0.772 0.000 1.264 98 I HN 0.518 nan 8.210 nan 0.000 0.438 99 F N 5.743 125.471 119.950 -0.370 0.000 2.385 99 F HA 0.440 4.972 4.527 0.008 0.000 0.360 99 F C -0.160 175.418 175.800 -0.369 0.000 1.122 99 F CA -0.533 57.318 58.000 -0.249 0.000 1.090 99 F CB 0.655 39.589 39.000 -0.111 0.000 1.150 99 F HN 0.204 nan 8.300 nan 0.000 0.472 100 F N 2.956 122.889 119.950 -0.029 0.000 2.424 100 F HA 0.247 4.779 4.527 0.009 0.000 0.356 100 F C 0.816 176.615 175.800 -0.002 0.000 1.110 100 F CA -0.801 57.184 58.000 -0.025 0.000 1.161 100 F CB 0.798 39.765 39.000 -0.054 0.000 1.115 100 F HN 0.355 nan 8.300 nan 0.000 0.507 101 K N 3.991 124.479 120.400 0.146 0.000 2.491 101 K HA -0.119 4.206 4.320 0.009 0.000 0.279 101 K C 0.098 176.746 176.600 0.080 0.000 1.026 101 K CA 0.638 56.978 56.287 0.088 0.000 1.070 101 K CB 0.118 32.652 32.500 0.057 0.000 0.887 101 K HN 0.720 nan 8.250 nan 0.000 0.481 102 D N 1.662 122.086 120.400 0.040 0.000 3.059 102 D HA -0.215 4.430 4.640 0.009 0.000 0.220 102 D C -0.234 176.066 176.300 0.001 0.000 1.169 102 D CA 1.348 55.358 54.000 0.016 0.000 0.902 102 D CB -0.389 40.422 40.800 0.018 0.000 1.116 102 D HN 0.668 nan 8.370 nan 0.000 0.417 103 D N -1.782 118.614 120.400 -0.007 0.000 3.096 103 D HA 0.604 5.250 4.640 0.009 0.000 0.277 103 D C 0.890 177.007 176.300 -0.306 0.000 1.256 103 D CA 0.271 54.210 54.000 -0.101 0.000 1.044 103 D CB 0.818 41.607 40.800 -0.019 0.000 1.318 103 D HN 0.034 nan 8.370 nan 0.000 0.622 104 G N -0.923 107.328 108.800 -0.916 0.000 2.543 104 G HA2 0.518 4.484 3.960 0.009 0.000 0.267 104 G HA3 0.518 4.484 3.960 0.009 0.000 0.267 104 G C -0.614 173.822 174.900 -0.774 0.000 1.406 104 G CA -0.323 44.036 45.100 -1.233 0.000 1.048 104 G HN 0.643 nan 8.290 nan 0.000 0.548 105 N N -3.129 115.257 118.700 -0.523 0.000 2.455 105 N HA 0.524 5.269 4.740 0.009 0.000 0.278 105 N C -1.922 173.766 175.510 0.297 0.000 1.291 105 N CA -0.816 52.185 53.050 -0.081 0.000 0.780 105 N CB 1.638 39.911 38.487 -0.356 0.000 1.520 105 N HN 0.331 nan 8.380 nan 0.000 0.486 106 Y N -0.421 119.960 120.300 0.134 0.000 2.468 106 Y HA 0.546 5.102 4.550 0.009 0.000 0.342 106 Y C -0.332 175.525 175.900 -0.072 0.000 1.021 106 Y CA -1.140 57.028 58.100 0.113 0.000 1.079 106 Y CB 1.971 40.524 38.460 0.156 0.000 1.226 106 Y HN 0.402 nan 8.280 nan 0.000 0.460 107 K N 2.220 122.692 120.400 0.119 0.000 2.545 107 K HA 0.505 4.830 4.320 0.009 0.000 0.252 107 K C -0.788 175.820 176.600 0.013 0.000 0.948 107 K CA -0.566 55.731 56.287 0.018 0.000 0.827 107 K CB 2.139 34.636 32.500 -0.004 0.000 1.128 107 K HN 0.780 nan 8.250 nan 0.000 0.429 108 T N -0.012 114.553 114.554 0.018 0.000 2.907 108 T HA 0.589 4.945 4.350 0.009 0.000 0.292 108 T C -0.591 174.135 174.700 0.043 0.000 1.043 108 T CA -1.017 61.092 62.100 0.016 0.000 1.003 108 T CB 2.347 71.227 68.868 0.020 0.000 1.084 108 T HN 0.597 nan 8.240 nan 0.000 0.483 109 R N 0.812 121.338 120.500 0.044 0.000 2.538 109 R HA 0.722 5.067 4.340 0.009 0.000 0.292 109 R C -1.685 174.662 176.300 0.077 0.000 1.008 109 R CA -0.618 55.523 56.100 0.068 0.000 0.896 109 R CB 1.600 31.932 30.300 0.054 0.000 1.187 109 R HN 1.060 nan 8.270 nan 0.000 0.440 110 A N 2.094 124.982 122.820 0.113 0.000 2.475 110 A HA 0.525 4.851 4.320 0.009 0.000 0.301 110 A C -1.398 176.258 177.584 0.120 0.000 1.059 110 A CA -0.688 51.419 52.037 0.116 0.000 0.710 110 A CB 2.155 21.243 19.000 0.146 0.000 1.288 110 A HN 0.545 nan 8.150 nan 0.000 0.408 111 E N 0.222 120.468 120.200 0.077 0.000 2.145 111 E HA 0.500 4.856 4.350 0.009 0.000 0.270 111 E C -0.867 175.715 176.600 -0.031 0.000 0.906 111 E CA -0.489 55.935 56.400 0.040 0.000 0.761 111 E CB 1.749 31.469 29.700 0.034 0.000 1.116 111 E HN 1.584 nan 8.360 nan 0.000 0.408 112 V N 2.961 122.769 119.914 -0.177 0.000 2.409 112 V HA 0.863 4.989 4.120 0.009 0.000 0.291 112 V C -0.608 175.291 176.094 -0.324 0.000 1.020 112 V CA -0.300 61.827 62.300 -0.289 0.000 0.848 112 V CB 0.726 32.353 31.823 -0.327 0.000 0.990 112 V HN 0.841 nan 8.190 nan 0.000 0.430 113 K N 4.467 124.752 120.400 -0.191 0.000 2.680 113 K HA 0.475 4.800 4.320 0.009 0.000 0.295 113 K C -1.834 174.690 176.600 -0.127 0.000 1.052 113 K CA -0.881 55.347 56.287 -0.098 0.000 0.863 113 K CB 1.230 33.724 32.500 -0.010 0.000 1.549 113 K HN 0.431 nan 8.250 nan 0.000 0.391 114 F N 1.113 121.046 119.950 -0.028 0.000 2.399 114 F HA 0.328 4.860 4.527 0.008 0.000 0.334 114 F C -0.001 175.788 175.800 -0.020 0.000 1.097 114 F CA -0.097 57.886 58.000 -0.028 0.000 1.076 114 F CB 1.735 40.704 39.000 -0.052 0.000 1.162 114 F HN 0.429 nan 8.300 nan 0.000 0.495 115 E N 2.370 122.676 120.200 0.177 0.000 2.675 115 E HA 0.441 4.796 4.350 0.009 0.000 0.236 115 E C 0.364 177.033 176.600 0.115 0.000 1.059 115 E CA -0.234 56.229 56.400 0.105 0.000 0.775 115 E CB 1.058 30.787 29.700 0.049 0.000 1.356 115 E HN 0.875 nan 8.360 nan 0.000 0.403 116 G N 1.873 110.743 108.800 0.117 0.000 2.509 116 G HA2 -0.439 3.526 3.960 0.009 0.000 0.256 116 G HA3 -0.439 3.526 3.960 0.009 0.000 0.256 116 G C 0.586 175.567 174.900 0.136 0.000 1.152 116 G CA 0.124 45.275 45.100 0.085 0.000 0.951 116 G HN 0.527 nan 8.290 nan 0.000 0.559 117 D N -0.192 120.279 120.400 0.119 0.000 2.339 117 D HA 0.503 5.148 4.640 0.009 0.000 0.217 117 D C 1.175 177.627 176.300 0.255 0.000 1.050 117 D CA 1.824 55.911 54.000 0.145 0.000 0.856 117 D CB 0.070 40.906 40.800 0.061 0.000 0.922 117 D HN 0.706 nan 8.370 nan 0.000 0.518 118 T N 0.784 115.457 114.554 0.199 0.000 2.829 118 T HA 0.456 4.811 4.350 0.009 0.000 0.282 118 T C -0.203 174.424 174.700 -0.121 0.000 0.990 118 T CA -0.507 61.632 62.100 0.065 0.000 1.028 118 T CB 1.717 70.596 68.868 0.018 0.000 0.951 118 T HN 0.240 nan 8.240 nan 0.000 0.460 119 L N 4.968 125.997 121.223 -0.322 0.000 2.281 119 L HA 0.505 4.851 4.340 0.009 0.000 0.285 119 L C -0.868 175.876 176.870 -0.210 0.000 1.074 119 L CA -0.254 54.247 54.840 -0.565 0.000 0.817 119 L CB 0.716 42.517 42.059 -0.430 0.000 1.168 119 L HN 0.400 nan 8.230 nan 0.000 0.434 120 V N 4.925 124.730 119.914 -0.182 0.000 2.513 120 V HA 0.414 4.539 4.120 0.009 0.000 0.299 120 V C -0.204 175.869 176.094 -0.036 0.000 1.035 120 V CA -0.839 61.420 62.300 -0.067 0.000 0.889 120 V CB 2.004 33.803 31.823 -0.040 0.000 0.988 120 V HN 0.763 nan 8.190 nan 0.000 0.440 121 N N 3.702 122.419 118.700 0.028 0.000 2.576 121 N HA 0.381 5.126 4.740 0.009 0.000 0.269 121 N C -0.786 174.783 175.510 0.098 0.000 1.058 121 N CA -0.558 52.535 53.050 0.072 0.000 0.860 121 N CB 1.042 39.611 38.487 0.137 0.000 1.249 121 N HN 0.607 nan 8.380 nan 0.000 0.525 122 R N 3.251 123.795 120.500 0.073 0.000 2.255 122 R HA 0.544 4.890 4.340 0.009 0.000 0.326 122 R C -0.375 175.974 176.300 0.081 0.000 0.986 122 R CA -0.581 55.565 56.100 0.076 0.000 0.847 122 R CB 1.149 31.479 30.300 0.049 0.000 1.111 122 R HN 0.444 nan 8.270 nan 0.000 0.452 123 I N 0.478 121.103 120.570 0.092 0.000 2.603 123 I HA 0.243 4.419 4.170 0.009 0.000 0.300 123 I C 0.006 176.135 176.117 0.020 0.000 1.017 123 I CA -0.780 60.562 61.300 0.070 0.000 1.098 123 I CB 2.386 40.442 38.000 0.093 0.000 1.279 123 I HN 0.301 nan 8.210 nan 0.000 0.437 124 E N 4.925 125.123 120.200 -0.003 0.000 2.187 124 E HA 0.662 5.018 4.350 0.009 0.000 0.268 124 E C -1.129 175.427 176.600 -0.074 0.000 0.896 124 E CA -0.760 55.612 56.400 -0.045 0.000 0.766 124 E CB 2.485 32.169 29.700 -0.026 0.000 1.142 124 E HN 0.527 nan 8.360 nan 0.000 0.408 125 L N 1.185 122.323 121.223 -0.141 0.000 2.410 125 L HA 0.823 5.169 4.340 0.009 0.000 0.270 125 L C -0.662 176.108 176.870 -0.167 0.000 0.983 125 L CA -0.407 54.331 54.840 -0.170 0.000 0.822 125 L CB 1.390 43.288 42.059 -0.269 0.000 1.285 125 L HN 0.618 nan 8.230 nan 0.000 0.409 126 K N 3.092 123.439 120.400 -0.089 0.000 2.413 126 K HA 0.815 5.140 4.320 0.009 0.000 0.257 126 K C -0.435 176.210 176.600 0.075 0.000 0.946 126 K CA -0.033 56.239 56.287 -0.025 0.000 0.823 126 K CB 1.796 34.295 32.500 -0.001 0.000 1.109 126 K HN 0.861 nan 8.250 nan 0.000 0.427 127 G N 0.627 109.513 108.800 0.144 0.000 2.461 127 G HA2 0.722 4.688 3.960 0.009 0.000 0.323 127 G HA3 0.722 4.688 3.960 0.009 0.000 0.323 127 G C -0.387 174.762 174.900 0.415 0.000 1.229 127 G CA -0.060 45.301 45.100 0.436 0.000 0.941 127 G HN 1.747 nan 8.290 nan 0.000 0.477 128 I N -1.892 118.921 120.570 0.406 0.000 2.994 128 I HA 0.805 4.981 4.170 0.009 0.000 0.306 128 I C 0.127 176.235 176.117 -0.015 0.000 1.195 128 I CA -0.185 61.238 61.300 0.206 0.000 1.001 128 I CB 1.098 39.156 38.000 0.096 0.000 1.244 128 I HN 0.903 nan 8.210 nan 0.000 0.437 129 D N 0.312 120.710 120.400 -0.003 0.000 3.090 129 D HA -0.159 4.486 4.640 0.009 0.000 0.215 129 D C -0.379 175.788 176.300 -0.222 0.000 1.140 129 D CA 1.453 55.384 54.000 -0.116 0.000 0.937 129 D CB -1.888 38.821 40.800 -0.151 0.000 1.108 129 D HN 0.869 nan 8.370 nan 0.000 0.420 130 F N 0.919 120.867 119.950 -0.004 0.000 2.484 130 F HA 0.335 4.867 4.527 0.009 0.000 0.360 130 F C 1.425 177.203 175.800 -0.037 0.000 1.101 130 F CA 0.054 58.025 58.000 -0.048 0.000 1.251 130 F CB 0.623 39.570 39.000 -0.088 0.000 1.132 130 F HN -0.126 nan 8.300 nan 0.000 0.570 131 K N 2.203 122.666 120.400 0.105 0.000 2.322 131 K HA 0.227 4.553 4.320 0.009 0.000 0.283 131 K C 1.139 177.777 176.600 0.062 0.000 1.042 131 K CA 0.326 56.647 56.287 0.058 0.000 0.958 131 K CB 0.946 33.460 32.500 0.024 0.000 0.984 131 K HN 0.805 nan 8.250 nan 0.000 0.473 132 E N 2.237 122.466 120.200 0.048 0.000 2.204 132 E HA -0.179 4.176 4.350 0.009 0.000 0.195 132 E C 1.490 178.099 176.600 0.014 0.000 0.990 132 E CA 2.047 58.466 56.400 0.032 0.000 0.821 132 E CB -0.908 28.815 29.700 0.039 0.000 0.750 132 E HN 0.837 nan 8.360 nan 0.000 0.477 133 D N -0.252 120.157 120.400 0.015 0.000 2.369 133 D HA 0.427 5.073 4.640 0.009 0.000 0.211 133 D C 1.270 177.572 176.300 0.003 0.000 1.077 133 D CA 0.510 54.515 54.000 0.009 0.000 0.842 133 D CB 0.005 40.811 40.800 0.011 0.000 0.947 133 D HN 0.652 nan 8.370 nan 0.000 0.509 134 G N -0.112 108.690 108.800 0.004 0.000 2.631 134 G HA2 0.172 4.137 3.960 0.009 0.000 0.271 134 G HA3 0.172 4.137 3.960 0.009 0.000 0.271 134 G C 0.871 175.752 174.900 -0.032 0.000 1.302 134 G CA -0.064 45.036 45.100 -0.001 0.000 1.002 134 G HN 0.203 nan 8.290 nan 0.000 0.519 135 N N -0.663 118.014 118.700 -0.038 0.000 2.309 135 N HA -0.104 4.641 4.740 0.009 0.000 0.182 135 N C 2.119 177.529 175.510 -0.167 0.000 1.018 135 N CA 0.571 53.581 53.050 -0.068 0.000 0.876 135 N CB -0.081 38.385 38.487 -0.035 0.000 0.972 135 N HN 0.331 nan 8.380 nan 0.000 0.434 136 I N 1.286 121.721 120.570 -0.224 0.000 2.130 136 I HA -0.123 4.052 4.170 0.009 0.000 0.232 136 I C 2.352 178.181 176.117 -0.480 0.000 1.064 136 I CA 0.768 61.811 61.300 -0.427 0.000 1.338 136 I CB -1.525 36.127 38.000 -0.580 0.000 1.084 136 I HN 0.009 nan 8.210 nan 0.000 0.404 137 L N 0.820 121.844 121.223 -0.332 0.000 2.187 137 L HA -0.118 4.227 4.340 0.009 0.000 0.213 137 L C 2.349 179.135 176.870 -0.141 0.000 1.100 137 L CA 1.342 56.020 54.840 -0.271 0.000 0.765 137 L CB -1.089 40.882 42.059 -0.147 0.000 0.904 137 L HN 0.408 nan 8.230 nan 0.000 0.437 138 G N -2.637 106.098 108.800 -0.109 0.000 2.848 138 G HA2 -0.125 3.841 3.960 0.009 0.000 0.208 138 G HA3 -0.125 3.841 3.960 0.009 0.000 0.208 138 G C 0.433 175.358 174.900 0.041 0.000 1.152 138 G CA -0.214 44.875 45.100 -0.019 0.000 0.789 138 G HN 0.572 nan 8.290 nan 0.000 0.531 139 H N -0.135 118.872 119.070 -0.105 0.000 2.604 139 H HA -0.119 4.443 4.556 0.009 0.000 0.321 139 H C 0.653 175.955 175.328 -0.044 0.000 1.132 139 H CA 1.413 57.409 56.048 -0.087 0.000 1.129 139 H CB -1.049 28.662 29.762 -0.085 0.000 1.526 139 H HN 0.577 nan 8.280 nan 0.000 0.415 140 K N 0.347 120.747 120.400 0.001 0.000 2.399 140 K HA 0.290 4.616 4.320 0.009 0.000 0.204 140 K C 0.828 177.446 176.600 0.030 0.000 1.023 140 K CA -0.176 56.126 56.287 0.024 0.000 1.127 140 K CB 1.338 33.846 32.500 0.015 0.000 0.856 140 K HN 0.144 nan 8.250 nan 0.000 0.514 141 L N 1.939 123.175 121.223 0.021 0.000 2.375 141 L HA 0.232 4.578 4.340 0.009 0.000 0.271 141 L C 0.461 177.397 176.870 0.110 0.000 1.107 141 L CA -0.395 54.474 54.840 0.048 0.000 0.806 141 L CB 0.781 42.842 42.059 0.003 0.000 1.146 141 L HN 0.143 nan 8.230 nan 0.000 0.447 142 E N 0.628 120.902 120.200 0.124 0.000 2.366 142 E HA 0.003 4.359 4.350 0.009 0.000 0.266 142 E C -1.014 175.722 176.600 0.227 0.000 1.051 142 E CA -0.242 56.252 56.400 0.156 0.000 0.884 142 E CB 0.830 30.603 29.700 0.122 0.000 1.006 142 E HN 0.313 nan 8.360 nan 0.000 0.417 143 Y N 5.137 125.506 120.300 0.114 0.000 2.623 143 Y HA 0.080 4.635 4.550 0.009 0.000 0.341 143 Y C -0.726 175.261 175.900 0.145 0.000 1.292 143 Y CA -0.177 58.005 58.100 0.137 0.000 1.840 143 Y CB -0.813 37.708 38.460 0.102 0.000 1.865 143 Y HN 0.489 nan 8.280 nan 0.000 0.440 144 N N 0.636 119.388 118.700 0.087 0.000 3.308 144 N HA 0.357 5.102 4.740 0.009 0.000 0.276 144 N C -2.411 173.221 175.510 0.203 0.000 1.533 144 N CA -1.009 52.090 53.050 0.081 0.000 0.878 144 N CB 1.181 39.726 38.487 0.097 0.000 1.566 144 N HN 0.077 nan 8.380 nan 0.000 0.546 145 Y N -0.526 119.798 120.300 0.040 0.000 2.482 145 Y HA 0.465 5.021 4.550 0.009 0.000 0.334 145 Y C -0.903 175.041 175.900 0.074 0.000 1.091 145 Y CA -0.743 57.411 58.100 0.089 0.000 1.027 145 Y CB 1.673 40.182 38.460 0.083 0.000 1.306 145 Y HN 0.571 nan 8.280 nan 0.000 0.446 146 N N 1.047 119.692 118.700 -0.091 0.000 2.327 146 N HA 0.311 5.056 4.740 0.009 0.000 0.257 146 N C -0.919 174.505 175.510 -0.143 0.000 1.281 146 N CA -0.153 52.815 53.050 -0.137 0.000 0.942 146 N CB 0.908 39.218 38.487 -0.296 0.000 1.199 146 N HN 0.469 nan 8.380 nan 0.000 0.532 147 S N -0.471 115.014 115.700 -0.359 0.000 2.489 147 S HA 0.468 4.944 4.470 0.009 0.000 0.291 147 S C -0.867 173.408 174.600 -0.543 0.000 1.151 147 S CA -0.523 57.541 58.200 -0.227 0.000 1.082 147 S CB 0.459 63.609 63.200 -0.082 0.000 1.019 147 S HN 0.457 nan 8.310 nan 0.000 0.492 148 H N 0.608 119.713 119.070 0.058 0.000 2.980 148 H HA 0.433 4.995 4.556 0.009 0.000 0.367 148 H C -0.856 174.449 175.328 -0.038 0.000 1.206 148 H CA -0.853 55.191 56.048 -0.007 0.000 1.126 148 H CB 1.069 30.807 29.762 -0.041 0.000 1.838 148 H HN 0.530 nan 8.280 nan 0.000 0.552 149 N N 0.069 118.774 118.700 0.008 0.000 2.443 149 N HA 0.502 5.247 4.740 0.009 0.000 0.295 149 N C -1.286 173.975 175.510 -0.416 0.000 1.076 149 N CA -0.722 52.189 53.050 -0.231 0.000 0.919 149 N CB 2.109 40.256 38.487 -0.567 0.000 1.176 149 N HN 0.090 nan 8.380 nan 0.000 0.487 150 V N 2.915 122.558 119.914 -0.453 0.000 2.357 150 V HA 0.256 4.382 4.120 0.009 0.000 0.284 150 V C -0.951 174.900 176.094 -0.404 0.000 1.018 150 V CA -0.647 61.372 62.300 -0.467 0.000 0.841 150 V CB -0.037 31.485 31.823 -0.501 0.000 0.991 150 V HN 0.582 nan 8.190 nan 0.000 0.437 151 Y N 5.117 125.461 120.300 0.073 0.000 2.313 151 Y HA 0.601 5.156 4.550 0.009 0.000 0.332 151 Y C 0.342 176.254 175.900 0.020 0.000 1.071 151 Y CA -0.399 57.735 58.100 0.057 0.000 1.169 151 Y CB 1.042 39.529 38.460 0.044 0.000 1.192 151 Y HN 0.443 nan 8.280 nan 0.000 0.487 152 I N 4.993 125.596 120.570 0.056 0.000 2.433 152 I HA 0.478 4.653 4.170 0.009 0.000 0.292 152 I C -0.577 175.542 176.117 0.003 0.000 1.001 152 I CA -0.784 60.489 61.300 -0.045 0.000 1.119 152 I CB 1.835 39.676 38.000 -0.265 0.000 1.289 152 I HN 0.588 nan 8.210 nan 0.000 0.438 153 M N 5.523 125.129 119.600 0.012 0.000 2.326 153 M HA 0.724 5.209 4.480 0.009 0.000 0.292 153 M C -1.169 175.119 176.300 -0.020 0.000 1.081 153 M CA -0.395 54.920 55.300 0.025 0.000 0.919 153 M CB 1.976 34.601 32.600 0.041 0.000 1.634 153 M HN 0.677 nan 8.290 nan 0.000 0.451 154 A N 2.364 125.181 122.820 -0.005 0.000 2.407 154 A HA 0.331 4.656 4.320 0.009 0.000 0.248 154 A C -0.598 176.963 177.584 -0.039 0.000 1.082 154 A CA -0.026 51.985 52.037 -0.044 0.000 0.785 154 A CB 0.190 19.189 19.000 -0.002 0.000 1.020 154 A HN 0.813 nan 8.150 nan 0.000 0.489 155 D N 1.524 121.885 120.400 -0.065 0.000 2.404 155 D HA 0.188 4.833 4.640 0.009 0.000 0.267 155 D C 0.796 177.082 176.300 -0.024 0.000 1.194 155 D CA -0.355 53.623 54.000 -0.037 0.000 0.910 155 D CB 0.735 41.511 40.800 -0.040 0.000 1.090 155 D HN 0.602 nan 8.370 nan 0.000 0.511 156 K N 1.612 122.009 120.400 -0.006 0.000 2.009 156 K HA -0.286 4.039 4.320 0.009 0.000 0.210 156 K C 2.210 178.817 176.600 0.010 0.000 1.049 156 K CA 2.282 58.572 56.287 0.006 0.000 0.929 156 K CB 0.174 32.681 32.500 0.011 0.000 0.714 156 K HN 0.423 nan 8.250 nan 0.000 0.440 157 Q N 0.673 120.479 119.800 0.010 0.000 2.112 157 Q HA -0.206 4.140 4.340 0.009 0.000 0.206 157 Q C 2.102 178.113 176.000 0.017 0.000 0.987 157 Q CA 2.347 58.158 55.803 0.013 0.000 0.858 157 Q CB -0.792 27.953 28.738 0.012 0.000 0.905 157 Q HN 0.236 nan 8.270 nan 0.000 0.420 158 K N -0.063 120.345 120.400 0.013 0.000 2.418 158 K HA 0.088 4.413 4.320 0.009 0.000 0.195 158 K C 0.809 177.427 176.600 0.030 0.000 1.035 158 K CA 0.424 56.723 56.287 0.020 0.000 1.003 158 K CB -0.257 32.252 32.500 0.015 0.000 0.793 158 K HN 0.892 nan 8.250 nan 0.000 0.494 159 N N -1.182 117.533 118.700 0.024 0.000 2.776 159 N HA -0.148 4.598 4.740 0.009 0.000 0.250 159 N C -0.225 175.321 175.510 0.059 0.000 1.112 159 N CA 1.048 54.127 53.050 0.048 0.000 0.733 159 N CB -1.275 37.253 38.487 0.068 0.000 1.097 159 N HN 0.512 nan 8.380 nan 0.000 0.558 160 G N -0.962 107.813 108.800 -0.042 0.000 3.107 160 G HA2 0.746 4.712 3.960 0.009 0.000 0.233 160 G HA3 0.746 4.712 3.960 0.009 0.000 0.233 160 G C -0.580 174.072 174.900 -0.415 0.000 1.168 160 G CA -0.272 44.696 45.100 -0.220 0.000 0.801 160 G HN 0.599 nan 8.290 nan 0.000 0.605 161 I N -2.886 117.354 120.570 -0.549 0.000 2.934 161 I HA 0.893 5.068 4.170 0.009 0.000 0.306 161 I C -1.372 174.622 176.117 -0.205 0.000 1.110 161 I CA -1.263 59.780 61.300 -0.428 0.000 1.019 161 I CB 2.590 40.191 38.000 -0.664 0.000 1.227 161 I HN 0.222 nan 8.210 nan 0.000 0.434 162 K N 2.520 122.859 120.400 -0.102 0.000 2.345 162 K HA 0.790 5.116 4.320 0.009 0.000 0.255 162 K C -1.482 175.142 176.600 0.040 0.000 0.934 162 K CA -0.528 55.757 56.287 -0.004 0.000 0.801 162 K CB 2.204 34.717 32.500 0.022 0.000 1.137 162 K HN 0.567 nan 8.250 nan 0.000 0.424 163 V N 3.288 123.263 119.914 0.101 0.000 2.876 163 V HA 0.584 4.709 4.120 0.009 0.000 0.312 163 V C -0.896 175.299 176.094 0.169 0.000 1.085 163 V CA -1.019 61.384 62.300 0.171 0.000 0.945 163 V CB 2.167 34.133 31.823 0.239 0.000 1.017 163 V HN 0.845 nan 8.190 nan 0.000 0.428 164 N N 2.768 121.603 118.700 0.224 0.000 2.367 164 N HA 0.684 5.430 4.740 0.009 0.000 0.278 164 N C -1.781 173.916 175.510 0.312 0.000 1.117 164 N CA -0.225 52.859 53.050 0.057 0.000 0.867 164 N CB 3.009 41.441 38.487 -0.090 0.000 1.649 164 N HN 0.664 nan 8.380 nan 0.000 0.479 165 F N -0.577 119.316 119.950 -0.094 0.000 2.770 165 F HA 0.513 5.045 4.527 0.008 0.000 0.313 165 F C -1.720 174.002 175.800 -0.129 0.000 1.154 165 F CA -1.022 56.943 58.000 -0.058 0.000 0.923 165 F CB 1.159 40.095 39.000 -0.106 0.000 1.301 165 F HN 0.092 nan 8.300 nan 0.000 0.449 166 K N 2.518 122.941 120.400 0.039 0.000 2.376 166 K HA 0.585 4.910 4.320 0.009 0.000 0.257 166 K C -1.355 175.189 176.600 -0.093 0.000 0.939 166 K CA -0.829 55.421 56.287 -0.063 0.000 0.809 166 K CB 2.112 34.601 32.500 -0.019 0.000 1.121 166 K HN 0.459 nan 8.250 nan 0.000 0.425 167 I N 3.392 123.816 120.570 -0.243 0.000 2.385 167 I HA 0.302 4.477 4.170 0.009 0.000 0.294 167 I C 0.148 176.074 176.117 -0.319 0.000 0.988 167 I CA -0.687 60.296 61.300 -0.528 0.000 1.265 167 I CB 1.424 39.062 38.000 -0.604 0.000 1.388 167 I HN 0.471 nan 8.210 nan 0.000 0.480 168 R N 5.390 125.805 120.500 -0.141 0.000 2.288 168 R HA 0.407 4.752 4.340 0.009 0.000 0.326 168 R C -0.708 175.463 176.300 -0.216 0.000 0.959 168 R CA -0.678 55.370 56.100 -0.087 0.000 0.834 168 R CB 1.160 31.476 30.300 0.027 0.000 1.157 168 R HN 0.465 nan 8.270 nan 0.000 0.470 169 H N 2.189 121.250 119.070 -0.015 0.000 2.552 169 H HA 0.193 4.755 4.556 0.009 0.000 0.311 169 H C -0.161 175.165 175.328 -0.003 0.000 1.071 169 H CA -0.682 55.344 56.048 -0.036 0.000 1.307 169 H CB 1.112 30.894 29.762 0.034 0.000 1.416 169 H HN 0.360 nan 8.280 nan 0.000 0.464 170 N N 3.216 121.983 118.700 0.111 0.000 2.497 170 N HA 0.035 4.780 4.740 0.009 0.000 0.268 170 N C 0.250 175.817 175.510 0.094 0.000 1.171 170 N CA -0.163 52.935 53.050 0.081 0.000 0.948 170 N CB 0.828 39.351 38.487 0.059 0.000 1.069 170 N HN 0.406 nan 8.380 nan 0.000 0.460 171 I N 1.545 122.159 120.570 0.074 0.000 2.488 171 I HA 0.132 4.307 4.170 0.009 0.000 0.299 171 I C 1.956 178.106 176.117 0.054 0.000 0.984 171 I CA -0.511 60.826 61.300 0.062 0.000 1.250 171 I CB 0.299 38.330 38.000 0.052 0.000 1.389 171 I HN 0.653 nan 8.210 nan 0.000 0.488 172 E N 3.646 123.878 120.200 0.052 0.000 2.171 172 E HA -0.248 4.107 4.350 0.009 0.000 0.197 172 E C 1.129 177.753 176.600 0.039 0.000 0.997 172 E CA 1.763 58.192 56.400 0.048 0.000 0.810 172 E CB -0.767 28.961 29.700 0.047 0.000 0.738 172 E HN 0.791 nan 8.360 nan 0.000 0.467 173 D N -2.027 118.394 120.400 0.034 0.000 2.363 173 D HA 0.227 4.872 4.640 0.009 0.000 0.226 173 D C 1.486 177.802 176.300 0.027 0.000 1.020 173 D CA 1.097 55.114 54.000 0.028 0.000 0.892 173 D CB -0.062 40.752 40.800 0.024 0.000 0.900 173 D HN 0.888 nan 8.370 nan 0.000 0.531 174 G N -0.232 108.587 108.800 0.031 0.000 2.176 174 G HA2 -0.268 3.697 3.960 0.009 0.000 0.232 174 G HA3 -0.268 3.697 3.960 0.009 0.000 0.232 174 G C 0.468 175.385 174.900 0.028 0.000 0.986 174 G CA 0.442 45.559 45.100 0.029 0.000 0.643 174 G HN 0.805 nan 8.290 nan 0.000 0.522 175 S N -1.160 114.559 115.700 0.031 0.000 2.694 175 S HA 0.823 5.299 4.470 0.009 0.000 0.278 175 S C 0.015 174.640 174.600 0.041 0.000 1.152 175 S CA -0.214 58.005 58.200 0.032 0.000 1.010 175 S CB 2.472 65.690 63.200 0.031 0.000 1.104 175 S HN 1.013 nan 8.310 nan 0.000 0.547 176 V N 1.422 121.361 119.914 0.043 0.000 2.680 176 V HA 0.565 4.690 4.120 0.009 0.000 0.309 176 V C -0.748 175.391 176.094 0.074 0.000 1.052 176 V CA -0.588 61.745 62.300 0.055 0.000 0.908 176 V CB 1.680 33.525 31.823 0.037 0.000 1.001 176 V HN 0.970 nan 8.190 nan 0.000 0.431 177 Q N 4.076 123.946 119.800 0.117 0.000 2.333 177 Q HA 0.507 4.853 4.340 0.009 0.000 0.265 177 Q C -1.592 174.513 176.000 0.176 0.000 0.989 177 Q CA -0.355 55.542 55.803 0.157 0.000 0.842 177 Q CB 1.568 30.424 28.738 0.197 0.000 1.262 177 Q HN 0.601 nan 8.270 nan 0.000 0.451 178 L N 2.865 124.161 121.223 0.123 0.000 2.350 178 L HA 0.781 5.126 4.340 0.009 0.000 0.275 178 L C -0.663 176.231 176.870 0.040 0.000 1.099 178 L CA -0.271 54.603 54.840 0.057 0.000 0.808 178 L CB 1.191 43.267 42.059 0.029 0.000 1.149 178 L HN 0.925 nan 8.230 nan 0.000 0.442 179 A N 3.102 125.871 122.820 -0.084 0.000 2.457 179 A HA 0.370 4.696 4.320 0.009 0.000 0.283 179 A C -0.868 176.610 177.584 -0.177 0.000 1.166 179 A CA -0.662 51.184 52.037 -0.317 0.000 0.740 179 A CB 0.724 19.455 19.000 -0.448 0.000 1.181 179 A HN 0.609 nan 8.150 nan 0.000 0.446 180 D N 1.525 121.823 120.400 -0.169 0.000 2.295 180 D HA 0.399 5.045 4.640 0.009 0.000 0.248 180 D C -0.731 175.458 176.300 -0.185 0.000 1.154 180 D CA 0.458 54.403 54.000 -0.092 0.000 0.857 180 D CB 0.382 41.218 40.800 0.060 0.000 1.117 180 D HN 0.548 nan 8.370 nan 0.000 0.468 181 H N 2.771 121.476 119.070 -0.607 0.000 2.504 181 H HA 0.294 4.855 4.556 0.009 0.000 0.322 181 H C -0.767 174.131 175.328 -0.717 0.000 1.055 181 H CA -0.315 55.309 56.048 -0.707 0.000 1.231 181 H CB 0.448 29.316 29.762 -1.489 0.000 1.417 181 H HN 0.297 nan 8.280 nan 0.000 0.472 182 Y N 1.959 122.216 120.300 -0.072 0.000 2.334 182 Y HA 0.289 4.844 4.550 0.009 0.000 0.336 182 Y C 0.202 176.120 175.900 0.031 0.000 0.960 182 Y CA -0.585 57.527 58.100 0.019 0.000 1.164 182 Y CB 1.372 39.895 38.460 0.104 0.000 1.155 182 Y HN 0.556 nan 8.280 nan 0.000 0.478 183 Q N 2.140 122.033 119.800 0.154 0.000 2.397 183 Q HA 0.821 5.167 4.340 0.009 0.000 0.275 183 Q C -1.588 174.497 176.000 0.141 0.000 1.090 183 Q CA -0.748 55.152 55.803 0.162 0.000 0.809 183 Q CB 2.148 31.015 28.738 0.215 0.000 1.362 183 Q HN 0.756 nan 8.270 nan 0.000 0.431 184 Q N 1.771 121.648 119.800 0.129 0.000 2.359 184 Q HA 0.599 4.944 4.340 0.009 0.000 0.274 184 Q C -1.845 174.215 176.000 0.099 0.000 1.074 184 Q CA -0.789 55.065 55.803 0.086 0.000 0.810 184 Q CB 1.867 30.653 28.738 0.079 0.000 1.342 184 Q HN 0.805 nan 8.270 nan 0.000 0.427 185 N N 0.437 119.151 118.700 0.023 0.000 2.296 185 N HA 0.779 5.525 4.740 0.009 0.000 0.294 185 N C -1.232 174.324 175.510 0.076 0.000 1.033 185 N CA -0.334 52.757 53.050 0.067 0.000 0.839 185 N CB 2.507 40.971 38.487 -0.039 0.000 1.395 185 N HN 0.660 nan 8.380 nan 0.000 0.479 186 T N 0.880 115.583 114.554 0.249 0.000 2.900 186 T HA 0.594 4.950 4.350 0.009 0.000 0.295 186 T C -2.852 172.065 174.700 0.362 0.000 1.044 186 T CA -1.448 60.811 62.100 0.266 0.000 0.995 186 T CB 2.202 71.174 68.868 0.172 0.000 1.072 186 T HN 0.198 nan 8.240 nan 0.000 0.473 187 P HA 0.455 nan 4.420 nan 0.000 0.277 187 P C 0.352 177.758 177.300 0.177 0.000 1.240 187 P CA -0.516 62.730 63.100 0.243 0.000 0.798 187 P CB 0.976 32.772 31.700 0.160 0.000 0.979 188 I N 0.214 120.874 120.570 0.150 0.000 2.494 188 I HA 0.062 4.237 4.170 0.009 0.000 0.250 188 I C 1.624 177.789 176.117 0.080 0.000 1.112 188 I CA 0.829 62.194 61.300 0.110 0.000 1.438 188 I CB -0.526 37.530 38.000 0.095 0.000 1.111 188 I HN 0.426 nan 8.210 nan 0.000 0.431 189 G N 0.340 109.181 108.800 0.069 0.000 2.621 189 G HA2 0.048 4.013 3.960 0.009 0.000 0.271 189 G HA3 0.048 4.013 3.960 0.009 0.000 0.271 189 G C 0.286 175.215 174.900 0.047 0.000 1.236 189 G CA 0.333 45.463 45.100 0.049 0.000 0.958 189 G HN 0.327 nan 8.290 nan 0.000 0.512 190 D N -2.191 118.230 120.400 0.035 0.000 2.369 190 D HA 0.296 4.941 4.640 0.009 0.000 0.211 190 D C 1.291 177.605 176.300 0.024 0.000 1.077 190 D CA 0.137 54.156 54.000 0.031 0.000 0.842 190 D CB 0.158 40.974 40.800 0.027 0.000 0.947 190 D HN 0.676 nan 8.370 nan 0.000 0.509 191 G N 1.388 110.199 108.800 0.018 0.000 2.684 191 G HA2 0.451 4.416 3.960 0.009 0.000 0.255 191 G HA3 0.451 4.416 3.960 0.009 0.000 0.255 191 G C -2.081 172.824 174.900 0.008 0.000 1.219 191 G CA -0.949 44.156 45.100 0.008 0.000 0.901 191 G HN 0.216 nan 8.290 nan 0.000 0.548 192 P HA 0.396 nan 4.420 nan 0.000 0.279 192 P C -0.283 177.007 177.300 -0.017 0.000 1.239 192 P CA -0.361 62.738 63.100 -0.002 0.000 0.789 192 P CB 1.453 33.148 31.700 -0.008 0.000 0.933 193 V N 0.010 119.922 119.914 -0.003 0.000 3.001 193 V HA 0.511 4.636 4.120 0.009 0.000 0.314 193 V C -0.680 175.421 176.094 0.012 0.000 1.099 193 V CA -1.271 61.015 62.300 -0.023 0.000 0.989 193 V CB 1.901 33.726 31.823 0.003 0.000 1.040 193 V HN 0.126 nan 8.190 nan 0.000 0.434 194 L N 3.265 124.484 121.223 -0.007 0.000 2.278 194 L HA 0.466 4.811 4.340 0.009 0.000 0.287 194 L C -0.032 176.896 176.870 0.097 0.000 1.072 194 L CA -0.040 54.798 54.840 -0.003 0.000 0.819 194 L CB 0.456 42.461 42.059 -0.090 0.000 1.176 194 L HN 0.573 nan 8.230 nan 0.000 0.435 195 L N 7.081 128.339 121.223 0.058 0.000 2.265 195 L HA 0.438 4.783 4.340 0.009 0.000 0.288 195 L C -1.858 175.059 176.870 0.077 0.000 1.058 195 L CA -1.524 53.350 54.840 0.058 0.000 0.809 195 L CB 1.177 43.258 42.059 0.036 0.000 1.179 195 L HN 0.461 nan 8.230 nan 0.000 0.429 196 P HA 0.234 nan 4.420 nan 0.000 0.283 196 P C -0.721 176.759 177.300 0.299 0.000 1.278 196 P CA -0.488 62.806 63.100 0.324 0.000 0.834 196 P CB 1.285 33.215 31.700 0.383 0.000 1.150 197 D N -1.131 119.479 120.400 0.350 0.000 2.348 197 D HA 0.152 4.798 4.640 0.009 0.000 0.249 197 D C 0.032 176.444 176.300 0.187 0.000 1.110 197 D CA -0.372 53.713 54.000 0.141 0.000 0.967 197 D CB -0.199 40.617 40.800 0.026 0.000 1.139 197 D HN 0.421 nan 8.370 nan 0.000 0.466 198 N N 1.535 120.324 118.700 0.147 0.000 2.411 198 N HA 0.206 4.952 4.740 0.009 0.000 0.261 198 N C 0.118 175.778 175.510 0.251 0.000 1.248 198 N CA 0.391 53.549 53.050 0.180 0.000 0.885 198 N CB 0.207 38.771 38.487 0.128 0.000 1.062 198 N HN 0.555 nan 8.380 nan 0.000 0.471 199 H N -0.306 118.825 119.070 0.103 0.000 2.950 199 H HA 0.412 4.974 4.556 0.009 0.000 0.272 199 H C -1.411 174.026 175.328 0.182 0.000 1.495 199 H CA -0.947 55.149 56.048 0.080 0.000 1.183 199 H CB 0.623 30.332 29.762 -0.088 0.000 1.867 199 H HN 0.555 nan 8.280 nan 0.000 0.597 200 Y N -0.544 119.689 120.300 -0.113 0.000 2.625 200 Y HA 0.695 5.250 4.550 0.009 0.000 0.338 200 Y C -1.863 173.916 175.900 -0.201 0.000 1.123 200 Y CA -1.423 56.501 58.100 -0.294 0.000 1.046 200 Y CB 1.428 39.596 38.460 -0.487 0.000 1.299 200 Y HN 0.532 nan 8.280 nan 0.000 0.464 201 L N 2.127 123.314 121.223 -0.059 0.000 2.329 201 L HA 0.593 4.939 4.340 0.009 0.000 0.279 201 L C -0.276 176.629 176.870 0.058 0.000 1.014 201 L CA -0.995 53.791 54.840 -0.090 0.000 0.814 201 L CB 2.044 44.072 42.059 -0.052 0.000 1.257 201 L HN 0.742 nan 8.230 nan 0.000 0.424 202 S N 1.511 117.197 115.700 -0.023 0.000 2.438 202 S HA 0.543 5.019 4.470 0.009 0.000 0.316 202 S C -1.021 173.565 174.600 -0.024 0.000 1.084 202 S CA -0.324 57.914 58.200 0.064 0.000 1.107 202 S CB 0.213 63.461 63.200 0.080 0.000 0.981 202 S HN 0.259 nan 8.310 nan 0.000 0.466 203 Y N 2.426 122.726 120.300 0.000 0.000 2.420 203 Y HA 0.519 5.074 4.550 0.009 0.000 0.334 203 Y C 0.590 176.538 175.900 0.081 0.000 1.094 203 Y CA -0.456 57.664 58.100 0.034 0.000 1.126 203 Y CB 1.450 39.916 38.460 0.010 0.000 1.217 203 Y HN 0.489 nan 8.280 nan 0.000 0.462 204 Q N 1.574 121.538 119.800 0.273 0.000 2.331 204 Q HA 0.649 4.995 4.340 0.009 0.000 0.272 204 Q C -1.504 174.647 176.000 0.252 0.000 1.062 204 Q CA -0.785 55.166 55.803 0.247 0.000 0.806 204 Q CB 2.597 31.467 28.738 0.220 0.000 1.312 204 Q HN 0.664 nan 8.270 nan 0.000 0.431 205 S N 0.548 116.379 115.700 0.217 0.000 2.564 205 S HA 0.894 5.369 4.470 0.009 0.000 0.274 205 S C -1.560 173.107 174.600 0.113 0.000 1.124 205 S CA -0.783 57.491 58.200 0.122 0.000 0.869 205 S CB 1.972 65.179 63.200 0.011 0.000 1.105 205 S HN 0.653 nan 8.310 nan 0.000 0.472 206 A N 2.159 125.004 122.820 0.040 0.000 2.398 206 A HA 0.778 5.103 4.320 0.009 0.000 0.301 206 A C -1.289 176.270 177.584 -0.042 0.000 1.041 206 A CA -0.639 51.415 52.037 0.027 0.000 0.711 206 A CB 0.755 19.786 19.000 0.052 0.000 1.240 206 A HN 0.711 nan 8.150 nan 0.000 0.420 207 L N 2.106 123.267 121.223 -0.103 0.000 2.325 207 L HA 0.832 5.178 4.340 0.009 0.000 0.278 207 L C 0.567 177.395 176.870 -0.070 0.000 1.023 207 L CA -0.446 54.243 54.840 -0.253 0.000 0.811 207 L CB 1.735 43.319 42.059 -0.791 0.000 1.249 207 L HN 0.931 nan 8.230 nan 0.000 0.431 208 S N 1.953 117.700 115.700 0.078 0.000 2.727 208 S HA 0.650 5.126 4.470 0.009 0.000 0.278 208 S C -1.524 173.188 174.600 0.186 0.000 1.186 208 S CA -0.982 57.352 58.200 0.223 0.000 0.836 208 S CB 2.621 65.885 63.200 0.106 0.000 1.186 208 S HN 0.483 nan 8.310 nan 0.000 0.499 209 K N 0.734 121.200 120.400 0.110 0.000 2.395 209 K HA 0.506 4.832 4.320 0.009 0.000 0.247 209 K C -1.758 174.971 176.600 0.215 0.000 0.973 209 K CA -0.593 55.752 56.287 0.097 0.000 0.828 209 K CB 1.582 34.064 32.500 -0.031 0.000 1.272 209 K HN 0.787 nan 8.250 nan 0.000 0.439 210 D N 2.408 123.072 120.400 0.440 0.000 2.373 210 D HA 0.217 4.862 4.640 0.009 0.000 0.227 210 D C -1.652 174.672 176.300 0.040 0.000 1.091 210 D CA -2.296 51.766 54.000 0.102 0.000 0.840 210 D CB 1.430 42.172 40.800 -0.097 0.000 1.060 210 D HN 0.027 nan 8.370 nan 0.000 0.502 211 P HA -0.128 nan 4.420 nan 0.000 0.217 211 P C 0.343 177.631 177.300 -0.020 0.000 1.148 211 P CA 1.047 64.154 63.100 0.011 0.000 0.828 211 P CB 0.220 31.923 31.700 0.005 0.000 0.783 212 N N -0.493 118.176 118.700 -0.052 0.000 2.270 212 N HA 0.024 4.770 4.740 0.009 0.000 0.198 212 N C 0.286 175.731 175.510 -0.109 0.000 1.117 212 N CA 0.078 53.089 53.050 -0.065 0.000 0.845 212 N CB 0.229 38.679 38.487 -0.061 0.000 0.980 212 N HN 0.223 nan 8.380 nan 0.000 0.486 213 E N 1.333 121.426 120.200 -0.178 0.000 2.174 213 E HA 0.199 4.555 4.350 0.009 0.000 0.282 213 E C 0.325 176.824 176.600 -0.168 0.000 0.992 213 E CA -0.296 55.927 56.400 -0.295 0.000 0.803 213 E CB 1.372 30.626 29.700 -0.743 0.000 1.090 213 E HN -0.220 nan 8.360 nan 0.000 0.396 214 K N 2.601 122.943 120.400 -0.098 0.000 2.323 214 K HA 0.221 4.547 4.320 0.009 0.000 0.197 214 K C 0.119 176.735 176.600 0.025 0.000 1.043 214 K CA 0.249 56.523 56.287 -0.021 0.000 0.997 214 K CB 0.357 32.848 32.500 -0.015 0.000 0.807 214 K HN 0.420 nan 8.250 nan 0.000 0.497 215 R N 0.995 121.506 120.500 0.018 0.000 2.577 215 R HA 0.091 4.436 4.340 0.009 0.000 0.269 215 R C -0.414 176.022 176.300 0.226 0.000 1.084 215 R CA -0.745 55.413 56.100 0.097 0.000 1.163 215 R CB 0.279 30.630 30.300 0.086 0.000 1.100 215 R HN -0.027 nan 8.270 nan 0.000 0.547 216 D N 1.882 122.442 120.400 0.267 0.000 2.450 216 D HA -0.026 4.620 4.640 0.009 0.000 0.247 216 D C -0.328 176.298 176.300 0.543 0.000 1.162 216 D CA 0.910 55.144 54.000 0.389 0.000 0.879 216 D CB 0.326 41.348 40.800 0.370 0.000 1.163 216 D HN 0.571 nan 8.370 nan 0.000 0.472 217 H N 1.465 120.590 119.070 0.091 0.000 2.902 217 H HA 0.510 5.071 4.556 0.009 0.000 0.297 217 H C -1.662 173.074 175.328 -0.988 0.000 1.406 217 H CA -1.091 54.738 56.048 -0.364 0.000 1.134 217 H CB 0.823 30.488 29.762 -0.162 0.000 1.833 217 H HN 0.438 nan 8.280 nan 0.000 0.527 218 M N 1.958 120.978 119.600 -0.967 0.000 2.365 218 M HA 0.454 4.940 4.480 0.009 0.000 0.287 218 M C -2.129 174.096 176.300 -0.125 0.000 1.154 218 M CA -0.752 54.131 55.300 -0.695 0.000 0.941 218 M CB 2.290 34.376 32.600 -0.857 0.000 1.704 218 M HN 0.359 nan 8.290 nan 0.000 0.479 219 V N 4.987 124.884 119.914 -0.028 0.000 2.394 219 V HA 0.577 4.703 4.120 0.009 0.000 0.282 219 V C -0.884 175.219 176.094 0.016 0.000 1.031 219 V CA -0.681 61.626 62.300 0.012 0.000 0.881 219 V CB 1.346 33.185 31.823 0.026 0.000 0.982 219 V HN 0.751 nan 8.190 nan 0.000 0.451 220 L N 6.314 127.561 121.223 0.039 0.000 2.362 220 L HA 0.732 5.077 4.340 0.009 0.000 0.275 220 L C -1.089 175.763 176.870 -0.030 0.000 0.998 220 L CA -0.305 54.559 54.840 0.040 0.000 0.820 220 L CB 1.665 43.846 42.059 0.202 0.000 1.270 220 L HN 0.638 nan 8.230 nan 0.000 0.415 221 L N 4.376 125.556 121.223 -0.072 0.000 2.333 221 L HA 0.628 4.973 4.340 0.009 0.000 0.280 221 L C -0.865 175.904 176.870 -0.169 0.000 1.004 221 L CA 0.002 54.750 54.840 -0.153 0.000 0.820 221 L CB 1.510 43.474 42.059 -0.157 0.000 1.247 221 L HN 0.718 nan 8.230 nan 0.000 0.416 222 E N 3.739 123.788 120.200 -0.252 0.000 2.288 222 E HA 0.467 4.823 4.350 0.009 0.000 0.268 222 E C -1.730 174.632 176.600 -0.396 0.000 0.885 222 E CA -0.642 55.657 56.400 -0.168 0.000 0.767 222 E CB 2.470 32.181 29.700 0.017 0.000 1.220 222 E HN 0.302 nan 8.360 nan 0.000 0.427 223 F N 1.337 121.277 119.950 -0.016 0.000 2.499 223 F HA 0.355 4.888 4.527 0.009 0.000 0.333 223 F C -0.644 175.037 175.800 -0.198 0.000 1.138 223 F CA -0.762 57.201 58.000 -0.062 0.000 0.945 223 F CB 1.623 40.610 39.000 -0.022 0.000 1.181 223 F HN 0.088 nan 8.300 nan 0.000 0.435 224 V N 1.791 121.647 119.914 -0.095 0.000 2.588 224 V HA 0.756 4.882 4.120 0.009 0.000 0.304 224 V C -0.381 175.578 176.094 -0.224 0.000 1.042 224 V CA -0.671 61.386 62.300 -0.405 0.000 0.877 224 V CB 1.795 33.232 31.823 -0.643 0.000 0.996 224 V HN 0.719 nan 8.190 nan 0.000 0.425 225 T N 2.826 117.233 114.554 -0.245 0.000 2.916 225 T HA 0.759 5.114 4.350 0.009 0.000 0.298 225 T C -0.307 174.205 174.700 -0.313 0.000 1.031 225 T CA 0.159 62.127 62.100 -0.221 0.000 0.993 225 T CB 1.598 70.385 68.868 -0.137 0.000 1.045 225 T HN 1.225 nan 8.240 nan 0.000 0.454 226 A N 2.660 125.210 122.820 -0.451 0.000 2.322 226 A HA 0.956 5.282 4.320 0.009 0.000 0.269 226 A C 0.374 177.666 177.584 -0.487 0.000 1.094 226 A CA 0.107 51.786 52.037 -0.596 0.000 0.807 226 A CB 0.236 18.495 19.000 -1.234 0.000 1.047 226 A HN 1.615 nan 8.150 nan 0.000 0.487 227 A N -0.693 121.783 122.820 -0.573 0.000 2.511 227 A HA 0.745 5.071 4.320 0.009 0.000 0.293 227 A C 0.469 177.668 177.584 -0.642 0.000 1.098 227 A CA 0.049 51.738 52.037 -0.580 0.000 0.643 227 A CB -0.100 18.501 19.000 -0.666 0.000 1.302 227 A HN 2.662 nan 8.150 nan 0.000 0.446 228 G N -1.224 107.375 108.800 -0.335 0.000 2.144 228 G HA2 -0.062 3.904 3.960 0.009 0.000 0.218 228 G HA3 -0.062 3.904 3.960 0.009 0.000 0.218 228 G C -0.005 174.906 174.900 0.019 0.000 0.988 228 G CA 0.376 45.451 45.100 -0.042 0.000 0.659 228 G HN 1.210 nan 8.290 nan 0.000 0.522 229 I N 0.000 120.561 120.570 -0.014 0.000 2.984 229 I HA 0.000 4.175 4.170 0.009 0.000 0.288 229 I CA 0.000 61.302 61.300 0.003 0.000 1.566 229 I CB 0.000 37.917 38.000 -0.138 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494