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 3gaf_1_A DATA FIRST_RESID 5 DATA SEQUENCE SPFHLNDAVA IVTGAAAGIG RAIAGTFAKA GASVVVTDLK SEGAEAVAAA DATA SEQUENCE IRQAGGKAIG LECNVTDEQH REAVIKAALD QFGKITVLVN NAGGGGPKPF DATA SEQUENCE DMPMSDFEWA FKLNLFSLFR LSQLAAPHMQ KAGGGAILNI SSMAGENTNV DATA SEQUENCE RMASYGSSKA AVNHLTRNIA FDVGPMGIRV NAIAPGAIKT DALATVLTPE DATA SEQUENCE IERAMLKHTP LGRLGEAQDI ANAALFLCSP AAAWISGQVL TVSGGGVQE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.599 174.600 -0.001 0.000 1.055 5 S CA 0.000 58.276 58.200 0.126 0.000 1.107 5 S CB 0.000 63.287 63.200 0.145 0.000 0.593 6 P HA 0.307 nan 4.420 nan 0.000 0.249 6 P C -0.006 177.024 177.300 -0.449 0.000 1.229 6 P CA 0.620 63.522 63.100 -0.330 0.000 0.788 6 P CB -0.334 31.105 31.700 -0.433 0.000 1.072 7 F N -0.688 119.181 119.950 -0.136 0.000 2.664 7 F HA 0.195 4.722 4.527 -0.000 0.000 0.301 7 F C 0.985 176.599 175.800 -0.311 0.000 1.126 7 F CA -0.285 57.597 58.000 -0.197 0.000 1.373 7 F CB -0.697 38.187 39.000 -0.193 0.000 1.042 7 F HN 0.014 nan 8.300 nan 0.000 0.535 8 H N -0.538 118.564 119.070 0.052 0.000 2.533 8 H HA 0.476 5.032 4.556 -0.000 0.000 0.343 8 H C 0.104 175.390 175.328 -0.071 0.000 1.160 8 H CA -0.751 55.298 56.048 0.001 0.000 1.218 8 H CB 1.626 31.392 29.762 0.007 0.000 1.566 8 H HN -0.081 nan 8.280 nan 0.000 0.522 9 L N 2.448 123.699 121.223 0.046 0.000 3.084 9 L HA 0.198 4.538 4.340 -0.000 0.000 0.238 9 L C -0.266 176.579 176.870 -0.041 0.000 1.327 9 L CA -0.530 54.271 54.840 -0.065 0.000 1.094 9 L CB -0.497 41.459 42.059 -0.172 0.000 1.477 9 L HN 0.563 nan 8.230 nan 0.000 0.514 10 N N 1.344 120.036 118.700 -0.013 0.000 2.411 10 N HA -0.051 4.689 4.740 -0.000 0.000 0.261 10 N C 0.267 175.750 175.510 -0.045 0.000 1.248 10 N CA 0.492 53.521 53.050 -0.035 0.000 0.885 10 N CB 0.683 39.151 38.487 -0.030 0.000 1.062 10 N HN 0.235 nan 8.380 nan 0.000 0.471 11 D N -1.705 118.662 120.400 -0.054 0.000 3.076 11 D HA -0.169 4.471 4.640 -0.000 0.000 0.218 11 D C -0.302 175.961 176.300 -0.062 0.000 1.156 11 D CA 1.258 55.227 54.000 -0.053 0.000 0.921 11 D CB -1.187 39.593 40.800 -0.035 0.000 1.113 11 D HN 0.718 nan 8.370 nan 0.000 0.418 12 A N -0.316 122.459 122.820 -0.076 0.000 2.293 12 A HA 0.676 4.996 4.320 -0.000 0.000 0.302 12 A C 0.151 177.675 177.584 -0.099 0.000 1.119 12 A CA -0.333 51.661 52.037 -0.072 0.000 0.823 12 A CB 1.347 20.301 19.000 -0.078 0.000 1.097 12 A HN 0.139 nan 8.150 nan 0.000 0.491 13 V N 1.317 121.193 119.914 -0.062 0.000 2.407 13 V HA 0.613 4.733 4.120 -0.000 0.000 0.291 13 V C 0.213 176.315 176.094 0.013 0.000 1.018 13 V CA -0.168 62.090 62.300 -0.071 0.000 0.842 13 V CB 1.131 32.948 31.823 -0.009 0.000 0.996 13 V HN 1.177 nan 8.190 nan 0.000 0.426 14 A N 6.429 129.271 122.820 0.037 0.000 2.318 14 A HA 0.853 5.173 4.320 -0.000 0.000 0.317 14 A C -0.611 177.032 177.584 0.098 0.000 1.159 14 A CA -0.523 51.585 52.037 0.118 0.000 0.799 14 A CB 0.684 19.846 19.000 0.270 0.000 1.194 14 A HN 0.783 nan 8.150 nan 0.000 0.479 15 I N 2.863 123.484 120.570 0.085 0.000 2.325 15 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 15 I C -0.654 175.482 176.117 0.032 0.000 1.019 15 I CA -0.487 60.851 61.300 0.062 0.000 1.302 15 I CB 1.528 39.560 38.000 0.054 0.000 1.401 15 I HN 0.289 nan 8.210 nan 0.000 0.485 16 V N 5.254 125.168 119.914 0.000 0.000 2.350 16 V HA 0.307 4.427 4.120 -0.000 0.000 0.285 16 V C 0.425 176.502 176.094 -0.029 0.000 1.014 16 V CA -0.627 61.640 62.300 -0.054 0.000 0.831 16 V CB 1.452 33.194 31.823 -0.136 0.000 1.000 16 V HN 0.859 nan 8.190 nan 0.000 0.433 17 T N 0.768 115.308 114.554 -0.022 0.000 2.902 17 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 17 T C 1.074 175.767 174.700 -0.012 0.000 0.992 17 T CA 0.160 62.257 62.100 -0.005 0.000 1.015 17 T CB 1.443 70.314 68.868 0.005 0.000 1.044 17 T HN 1.743 nan 8.240 nan 0.000 0.520 18 G N 0.251 109.053 108.800 0.004 0.000 2.424 18 G HA2 0.003 3.963 3.960 -0.000 0.000 0.294 18 G HA3 0.003 3.963 3.960 -0.000 0.000 0.294 18 G C 0.559 175.456 174.900 -0.006 0.000 0.939 18 G CA 0.107 45.210 45.100 0.005 0.000 1.143 18 G HN 1.536 nan 8.290 nan 0.000 0.507 19 A N -0.770 122.045 122.820 -0.009 0.000 2.545 19 A HA 0.771 5.091 4.320 -0.000 0.000 0.277 19 A C 2.031 179.608 177.584 -0.012 0.000 1.301 19 A CA 1.101 53.125 52.037 -0.022 0.000 0.935 19 A CB 0.055 19.032 19.000 -0.039 0.000 1.093 19 A HN 1.595 nan 8.150 nan 0.000 0.519 20 A N -0.368 122.452 122.820 -0.001 0.000 1.969 20 A HA 0.501 4.821 4.320 -0.000 0.000 0.218 20 A C 1.319 178.903 177.584 0.000 0.000 1.169 20 A CA 1.526 53.565 52.037 0.003 0.000 0.635 20 A CB -0.190 18.816 19.000 0.010 0.000 0.810 20 A HN 1.290 nan 8.150 nan 0.000 0.445 21 A N -3.684 119.134 122.820 -0.003 0.000 2.530 21 A HA 0.664 4.984 4.320 -0.000 0.000 0.288 21 A C 1.048 178.627 177.584 -0.008 0.000 1.172 21 A CA 0.080 52.115 52.037 -0.003 0.000 0.733 21 A CB -0.121 18.879 19.000 0.001 0.000 1.320 21 A HN 1.996 nan 8.150 nan 0.000 0.419 22 G N -0.353 108.442 108.800 -0.007 0.000 2.634 22 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.309 22 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.309 22 G C 1.022 175.913 174.900 -0.015 0.000 1.265 22 G CA 0.872 45.967 45.100 -0.008 0.000 0.998 22 G HN 1.182 nan 8.290 nan 0.000 0.551 23 I N 1.749 122.309 120.570 -0.017 0.000 2.179 23 I HA -0.056 4.114 4.170 -0.000 0.000 0.242 23 I C 3.166 179.251 176.117 -0.053 0.000 1.088 23 I CA 1.851 63.136 61.300 -0.026 0.000 1.357 23 I CB -0.840 37.149 38.000 -0.018 0.000 1.051 23 I HN 0.656 nan 8.210 nan 0.000 0.409 24 G N 0.698 109.467 108.800 -0.052 0.000 2.491 24 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 24 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 24 G C 1.799 176.648 174.900 -0.085 0.000 1.180 24 G CA 0.858 45.912 45.100 -0.076 0.000 0.774 24 G HN 0.271 nan 8.290 nan 0.000 0.562 25 R N 0.681 121.150 120.500 -0.052 0.000 2.081 25 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 25 R C 2.885 179.158 176.300 -0.045 0.000 1.131 25 R CA 1.503 57.579 56.100 -0.041 0.000 0.960 25 R CB -0.469 29.819 30.300 -0.019 0.000 0.856 25 R HN 0.299 nan 8.270 nan 0.000 0.436 26 A N 1.129 123.925 122.820 -0.040 0.000 1.933 26 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 26 A C 2.179 179.728 177.584 -0.058 0.000 1.175 26 A CA 1.298 53.318 52.037 -0.029 0.000 0.628 26 A CB -0.442 18.550 19.000 -0.013 0.000 0.814 26 A HN 0.355 nan 8.150 nan 0.000 0.444 27 I N -0.341 120.144 120.570 -0.141 0.000 2.179 27 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 27 I C 2.996 178.875 176.117 -0.397 0.000 1.088 27 I CA 1.058 62.152 61.300 -0.343 0.000 1.357 27 I CB -0.357 37.345 38.000 -0.498 0.000 1.051 27 I HN 0.362 nan 8.210 nan 0.000 0.409 28 A N 0.915 123.586 122.820 -0.247 0.000 1.877 28 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 28 A C 2.446 180.021 177.584 -0.015 0.000 1.186 28 A CA 2.014 53.970 52.037 -0.134 0.000 0.620 28 A CB -1.523 17.433 19.000 -0.074 0.000 0.822 28 A HN 0.463 nan 8.150 nan 0.000 0.443 29 G N -1.274 107.525 108.800 -0.003 0.000 2.418 29 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 29 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 29 G C 1.548 176.500 174.900 0.086 0.000 1.158 29 G CA 1.690 46.812 45.100 0.038 0.000 0.771 29 G HN 0.458 nan 8.290 nan 0.000 0.545 30 T N 0.952 115.575 114.554 0.115 0.000 2.857 30 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 30 T C 2.019 176.919 174.700 0.334 0.000 1.048 30 T CA 0.580 62.799 62.100 0.198 0.000 1.139 30 T CB -0.222 68.771 68.868 0.207 0.000 0.874 30 T HN 0.142 nan 8.240 nan 0.000 0.455 31 F N 1.952 121.918 119.950 0.027 0.000 2.146 31 F HA 0.162 4.689 4.527 -0.000 0.000 0.298 31 F C 2.651 178.457 175.800 0.009 0.000 1.096 31 F CA -0.016 57.997 58.000 0.021 0.000 1.275 31 F CB -1.323 37.683 39.000 0.009 0.000 1.008 31 F HN 0.145 nan 8.300 nan 0.000 0.480 32 A N 0.322 123.261 122.820 0.197 0.000 1.877 32 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 32 A C 2.359 179.988 177.584 0.073 0.000 1.186 32 A CA 1.470 53.561 52.037 0.090 0.000 0.620 32 A CB -0.547 18.492 19.000 0.064 0.000 0.822 32 A HN 0.192 nan 8.150 nan 0.000 0.443 33 K N -0.108 120.347 120.400 0.091 0.000 2.074 33 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 33 K C 2.055 178.713 176.600 0.096 0.000 1.048 33 K CA 1.387 57.723 56.287 0.081 0.000 0.926 33 K CB -0.550 32.003 32.500 0.088 0.000 0.713 33 K HN 0.469 nan 8.250 nan 0.000 0.444 34 A N 0.152 123.046 122.820 0.122 0.000 2.209 34 A HA 0.131 4.451 4.320 -0.000 0.000 0.212 34 A C 1.517 179.159 177.584 0.097 0.000 1.158 34 A CA 1.405 53.540 52.037 0.163 0.000 0.742 34 A CB -0.128 18.931 19.000 0.098 0.000 0.790 34 A HN 0.474 nan 8.150 nan 0.000 0.472 35 G N -2.917 105.902 108.800 0.031 0.000 2.227 35 G HA2 0.239 4.198 3.960 -0.000 0.000 0.168 35 G HA3 0.239 4.198 3.960 -0.000 0.000 0.168 35 G C 0.274 175.145 174.900 -0.047 0.000 1.006 35 G CA -0.002 45.085 45.100 -0.021 0.000 0.684 35 G HN 1.371 nan 8.290 nan 0.000 0.489 36 A N 0.524 123.324 122.820 -0.034 0.000 2.327 36 A HA 0.773 5.093 4.320 -0.000 0.000 0.283 36 A C 0.653 178.155 177.584 -0.137 0.000 1.127 36 A CA 0.486 52.481 52.037 -0.070 0.000 0.810 36 A CB 0.707 19.704 19.000 -0.004 0.000 1.066 36 A HN 0.925 nan 8.150 nan 0.000 0.492 37 S N 0.517 116.032 115.700 -0.309 0.000 2.523 37 S HA 0.449 4.919 4.470 -0.000 0.000 0.275 37 S C -0.235 174.094 174.600 -0.451 0.000 1.281 37 S CA -0.415 57.407 58.200 -0.630 0.000 1.050 37 S CB 0.870 63.204 63.200 -1.442 0.000 0.937 37 S HN 0.541 nan 8.310 nan 0.000 0.492 38 V N 4.054 123.843 119.914 -0.209 0.000 2.487 38 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 38 V C -0.394 175.796 176.094 0.161 0.000 1.028 38 V CA -0.742 61.567 62.300 0.016 0.000 0.860 38 V CB 1.891 33.740 31.823 0.044 0.000 0.991 38 V HN 0.666 nan 8.190 nan 0.000 0.427 39 V N 5.945 125.958 119.914 0.164 0.000 2.304 39 V HA 0.316 4.436 4.120 -0.000 0.000 0.269 39 V C 0.060 176.202 176.094 0.080 0.000 1.036 39 V CA -0.479 61.918 62.300 0.161 0.000 0.840 39 V CB 1.369 33.289 31.823 0.161 0.000 1.036 39 V HN 0.618 nan 8.190 nan 0.000 0.466 40 V N 4.460 124.412 119.914 0.064 0.000 2.498 40 V HA 0.439 4.559 4.120 -0.000 0.000 0.279 40 V C 0.539 176.650 176.094 0.028 0.000 1.048 40 V CA 0.126 62.444 62.300 0.030 0.000 0.967 40 V CB 1.609 33.446 31.823 0.024 0.000 0.988 40 V HN 0.875 nan 8.190 nan 0.000 0.473 41 T N 4.102 118.668 114.554 0.020 0.000 2.893 41 T HA 0.609 4.959 4.350 -0.000 0.000 0.291 41 T C -1.147 173.569 174.700 0.026 0.000 1.028 41 T CA -0.422 61.694 62.100 0.027 0.000 0.995 41 T CB 1.801 70.687 68.868 0.030 0.000 1.051 41 T HN 0.923 nan 8.240 nan 0.000 0.470 42 D N 0.757 121.179 120.400 0.037 0.000 2.663 42 D HA 0.293 4.933 4.640 -0.000 0.000 0.233 42 D C 0.803 177.139 176.300 0.061 0.000 1.240 42 D CA -0.705 53.319 54.000 0.041 0.000 0.774 42 D CB 1.247 42.065 40.800 0.029 0.000 1.443 42 D HN 0.341 nan 8.370 nan 0.000 0.441 43 L N 0.641 121.903 121.223 0.065 0.000 2.081 43 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 43 L C 0.997 177.910 176.870 0.072 0.000 1.080 43 L CA 1.734 56.622 54.840 0.081 0.000 0.754 43 L CB -0.487 41.615 42.059 0.071 0.000 0.893 43 L HN 0.509 nan 8.230 nan 0.000 0.433 44 K N -0.745 119.686 120.400 0.051 0.000 2.334 44 K HA 0.330 4.650 4.320 -0.000 0.000 0.265 44 K C 0.961 177.580 176.600 0.032 0.000 1.039 44 K CA 0.213 56.523 56.287 0.039 0.000 0.920 44 K CB 0.727 33.245 32.500 0.030 0.000 1.160 44 K HN 0.282 nan 8.250 nan 0.000 0.451 45 S N 0.471 116.189 115.700 0.030 0.000 2.368 45 S HA -0.173 4.296 4.470 -0.000 0.000 0.225 45 S C 2.142 176.751 174.600 0.015 0.000 1.030 45 S CA 1.717 59.929 58.200 0.020 0.000 0.999 45 S CB -0.286 62.921 63.200 0.012 0.000 0.844 45 S HN 1.020 nan 8.310 nan 0.000 0.459 46 E N 1.609 121.818 120.200 0.015 0.000 2.160 46 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 46 E C 2.179 178.787 176.600 0.013 0.000 0.991 46 E CA 1.497 57.904 56.400 0.012 0.000 0.810 46 E CB -1.836 27.871 29.700 0.011 0.000 0.742 46 E HN 0.763 nan 8.360 nan 0.000 0.466 47 G N 0.291 109.100 108.800 0.015 0.000 2.404 47 G HA2 0.051 4.011 3.960 -0.000 0.000 0.215 47 G HA3 0.051 4.011 3.960 -0.000 0.000 0.215 47 G C 2.068 176.977 174.900 0.013 0.000 1.174 47 G CA 1.888 46.996 45.100 0.014 0.000 0.780 47 G HN 0.914 nan 8.290 nan 0.000 0.537 48 A N 0.880 123.709 122.820 0.016 0.000 1.877 48 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 48 A C 2.142 179.736 177.584 0.017 0.000 1.186 48 A CA 2.085 54.132 52.037 0.016 0.000 0.620 48 A CB -0.488 18.524 19.000 0.020 0.000 0.822 48 A HN 0.425 nan 8.150 nan 0.000 0.443 49 E N -0.370 119.839 120.200 0.016 0.000 2.085 49 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 49 E C 2.265 178.875 176.600 0.016 0.000 0.994 49 E CA 1.190 57.599 56.400 0.015 0.000 0.801 49 E CB -0.295 29.411 29.700 0.010 0.000 0.743 49 E HN 0.629 nan 8.360 nan 0.000 0.453 50 A N 0.376 123.204 122.820 0.014 0.000 1.902 50 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 50 A C 2.425 180.018 177.584 0.015 0.000 1.181 50 A CA 1.358 53.403 52.037 0.013 0.000 0.623 50 A CB -0.520 18.486 19.000 0.011 0.000 0.818 50 A HN 0.150 nan 8.150 nan 0.000 0.443 51 V N -0.315 119.608 119.914 0.015 0.000 2.379 51 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 51 V C 3.000 179.107 176.094 0.023 0.000 1.044 51 V CA 1.678 63.987 62.300 0.015 0.000 1.036 51 V CB -1.239 30.589 31.823 0.008 0.000 0.664 51 V HN 0.590 nan 8.190 nan 0.000 0.453 52 A N 0.199 123.036 122.820 0.029 0.000 1.933 52 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 52 A C 2.408 180.015 177.584 0.040 0.000 1.175 52 A CA 2.025 54.087 52.037 0.042 0.000 0.628 52 A CB -0.661 18.369 19.000 0.049 0.000 0.814 52 A HN 0.553 nan 8.150 nan 0.000 0.444 53 A N -0.132 122.706 122.820 0.029 0.000 1.898 53 A HA 0.213 4.533 4.320 -0.000 0.000 0.216 53 A C 2.509 180.108 177.584 0.025 0.000 1.181 53 A CA 1.906 53.958 52.037 0.026 0.000 0.620 53 A CB -1.025 17.986 19.000 0.019 0.000 0.819 53 A HN 1.037 nan 8.150 nan 0.000 0.442 54 A N -0.036 122.797 122.820 0.022 0.000 1.908 54 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 54 A C 2.116 179.715 177.584 0.025 0.000 1.181 54 A CA 1.577 53.626 52.037 0.021 0.000 0.627 54 A CB -0.629 18.381 19.000 0.017 0.000 0.818 54 A HN 0.500 nan 8.150 nan 0.000 0.445 55 I N -1.158 119.429 120.570 0.030 0.000 2.179 55 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 55 I C 2.817 178.956 176.117 0.036 0.000 1.088 55 I CA 1.509 62.829 61.300 0.035 0.000 1.357 55 I CB -0.311 37.714 38.000 0.041 0.000 1.051 55 I HN 0.289 nan 8.210 nan 0.000 0.409 56 R N 0.247 120.771 120.500 0.040 0.000 2.091 56 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 56 R C 2.369 178.687 176.300 0.030 0.000 1.136 56 R CA 1.305 57.429 56.100 0.040 0.000 0.959 56 R CB -0.156 30.170 30.300 0.044 0.000 0.856 56 R HN 0.387 nan 8.270 nan 0.000 0.437 57 Q N -0.372 119.444 119.800 0.025 0.000 2.167 57 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 57 Q C 1.759 177.771 176.000 0.019 0.000 0.970 57 Q CA 1.374 57.189 55.803 0.020 0.000 0.855 57 Q CB -0.165 28.584 28.738 0.017 0.000 0.911 57 Q HN 0.303 nan 8.270 nan 0.000 0.438 58 A N 0.330 123.163 122.820 0.021 0.000 2.235 58 A HA 0.337 4.657 4.320 -0.000 0.000 0.208 58 A C 1.109 178.705 177.584 0.020 0.000 1.172 58 A CA 0.799 52.849 52.037 0.020 0.000 0.786 58 A CB -0.455 18.559 19.000 0.023 0.000 0.804 58 A HN 0.395 nan 8.150 nan 0.000 0.479 59 G N -1.824 106.988 108.800 0.020 0.000 2.370 59 G HA2 0.255 4.215 3.960 -0.000 0.000 0.268 59 G HA3 0.255 4.215 3.960 -0.000 0.000 0.268 59 G C 0.315 175.225 174.900 0.017 0.000 1.122 59 G CA 0.187 45.297 45.100 0.018 0.000 0.963 59 G HN 1.506 nan 8.290 nan 0.000 0.500 60 G N -1.487 107.327 108.800 0.023 0.000 2.766 60 G HA2 1.073 5.033 3.960 -0.000 0.000 0.288 60 G HA3 1.073 5.033 3.960 -0.000 0.000 0.288 60 G C -0.691 174.228 174.900 0.032 0.000 1.408 60 G CA 0.294 45.406 45.100 0.020 0.000 0.852 60 G HN 1.355 nan 8.290 nan 0.000 0.487 61 K N -1.073 119.338 120.400 0.017 0.000 2.307 61 K HA 0.945 5.265 4.320 -0.000 0.000 0.263 61 K C -0.353 176.298 176.600 0.084 0.000 0.973 61 K CA -0.193 56.129 56.287 0.059 0.000 0.846 61 K CB 1.427 33.928 32.500 0.002 0.000 1.100 61 K HN 2.173 nan 8.250 nan 0.000 0.438 62 A N 1.696 124.639 122.820 0.205 0.000 2.604 62 A HA 0.849 5.169 4.320 -0.000 0.000 0.295 62 A C -0.912 176.807 177.584 0.226 0.000 1.067 62 A CA -0.527 51.646 52.037 0.228 0.000 0.683 62 A CB 0.751 19.819 19.000 0.113 0.000 1.281 62 A HN 1.523 nan 8.150 nan 0.000 0.407 63 I N -0.978 119.718 120.570 0.211 0.000 2.785 63 I HA 0.940 5.110 4.170 -0.000 0.000 0.302 63 I C 0.173 176.332 176.117 0.069 0.000 1.069 63 I CA -1.055 60.300 61.300 0.092 0.000 1.045 63 I CB 2.482 40.489 38.000 0.013 0.000 1.236 63 I HN 0.757 nan 8.210 nan 0.000 0.429 64 G N 4.947 113.768 108.800 0.035 0.000 2.461 64 G HA2 0.756 4.716 3.960 -0.000 0.000 0.323 64 G HA3 0.756 4.716 3.960 -0.000 0.000 0.323 64 G C -1.172 173.735 174.900 0.011 0.000 1.229 64 G CA -0.743 44.373 45.100 0.026 0.000 0.941 64 G HN 0.616 nan 8.290 nan 0.000 0.477 65 L N 0.489 121.718 121.223 0.011 0.000 2.424 65 L HA 0.476 4.816 4.340 -0.000 0.000 0.258 65 L C -0.057 176.817 176.870 0.007 0.000 0.995 65 L CA -1.021 53.817 54.840 -0.003 0.000 0.821 65 L CB 2.852 44.904 42.059 -0.011 0.000 1.383 65 L HN 0.623 nan 8.230 nan 0.000 0.410 66 E N 0.947 121.143 120.200 -0.006 0.000 2.360 66 E HA 0.292 4.642 4.350 -0.000 0.000 0.269 66 E C -1.390 175.233 176.600 0.038 0.000 1.022 66 E CA -0.187 56.224 56.400 0.019 0.000 0.887 66 E CB 1.290 30.992 29.700 0.003 0.000 0.990 66 E HN 0.586 nan 8.360 nan 0.000 0.426 67 C N 5.527 124.914 119.300 0.146 0.000 2.924 67 C HA 0.265 4.725 4.460 -0.000 0.000 0.400 67 C C -1.299 173.842 174.990 0.252 0.000 1.032 67 C CA -0.946 58.230 59.018 0.265 0.000 1.236 67 C CB 0.595 28.415 27.740 0.134 0.000 1.660 67 C HN 0.831 nan 8.230 nan 0.000 0.510 68 N N 3.311 122.191 118.700 0.300 0.000 2.469 68 N HA 0.157 4.897 4.740 -0.000 0.000 0.239 68 N C 1.207 176.723 175.510 0.010 0.000 1.053 68 N CA 0.135 53.191 53.050 0.011 0.000 0.937 68 N CB 1.524 39.868 38.487 -0.240 0.000 1.163 68 N HN 0.872 nan 8.380 nan 0.000 0.509 69 V N 1.628 121.565 119.914 0.038 0.000 3.026 69 V HA -0.125 3.995 4.120 -0.000 0.000 0.265 69 V C 1.644 177.745 176.094 0.010 0.000 1.121 69 V CA 2.047 64.364 62.300 0.029 0.000 1.142 69 V CB -1.546 30.283 31.823 0.009 0.000 0.730 69 V HN 0.716 nan 8.190 nan 0.000 0.503 70 T N -3.499 111.054 114.554 -0.003 0.000 3.107 70 T HA 0.100 4.450 4.350 -0.000 0.000 0.249 70 T C 0.553 175.277 174.700 0.040 0.000 1.096 70 T CA 0.370 62.477 62.100 0.012 0.000 1.012 70 T CB -0.263 68.612 68.868 0.012 0.000 0.977 70 T HN 0.577 nan 8.240 nan 0.000 0.527 71 D N 1.263 121.658 120.400 -0.009 0.000 2.392 71 D HA 0.202 4.842 4.640 -0.000 0.000 0.228 71 D C 0.900 177.233 176.300 0.056 0.000 1.074 71 D CA -0.244 53.738 54.000 -0.029 0.000 0.838 71 D CB 1.957 42.583 40.800 -0.289 0.000 1.067 71 D HN 0.099 nan 8.370 nan 0.000 0.511 72 E N 2.647 122.889 120.200 0.069 0.000 2.130 72 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 72 E C 1.318 177.975 176.600 0.094 0.000 0.998 72 E CA 1.716 58.161 56.400 0.075 0.000 0.806 72 E CB 0.252 29.989 29.700 0.062 0.000 0.738 72 E HN 0.446 nan 8.360 nan 0.000 0.459 73 Q N -0.538 119.335 119.800 0.122 0.000 2.123 73 Q HA -0.095 4.245 4.340 -0.000 0.000 0.199 73 Q C 2.230 178.328 176.000 0.163 0.000 0.966 73 Q CA 1.367 57.248 55.803 0.130 0.000 0.845 73 Q CB -0.492 28.325 28.738 0.131 0.000 0.907 73 Q HN 0.652 nan 8.270 nan 0.000 0.439 74 H N 0.392 119.480 119.070 0.030 0.000 2.319 74 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 74 H C 2.250 177.591 175.328 0.023 0.000 1.092 74 H CA 1.132 57.197 56.048 0.027 0.000 1.302 74 H CB 0.290 30.073 29.762 0.035 0.000 1.373 74 H HN 0.188 nan 8.280 nan 0.000 0.497 75 R N 0.786 121.382 120.500 0.160 0.000 2.080 75 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 75 R C 2.333 178.667 176.300 0.057 0.000 1.137 75 R CA 1.548 57.701 56.100 0.089 0.000 0.943 75 R CB -0.151 30.191 30.300 0.069 0.000 0.846 75 R HN 0.530 nan 8.270 nan 0.000 0.431 76 E N 0.368 120.600 120.200 0.054 0.000 2.072 76 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 76 E C 2.100 178.711 176.600 0.017 0.000 0.985 76 E CA 0.880 57.302 56.400 0.036 0.000 0.801 76 E CB -0.114 29.609 29.700 0.038 0.000 0.750 76 E HN 0.342 nan 8.360 nan 0.000 0.452 77 A N 1.197 124.025 122.820 0.013 0.000 1.892 77 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 77 A C 2.535 180.104 177.584 -0.024 0.000 1.188 77 A CA 1.552 53.578 52.037 -0.020 0.000 0.631 77 A CB -0.926 18.041 19.000 -0.055 0.000 0.822 77 A HN 0.139 nan 8.150 nan 0.000 0.447 78 V N 0.487 120.397 119.914 -0.006 0.000 2.343 78 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 78 V C 2.464 178.550 176.094 -0.012 0.000 1.051 78 V CA 1.828 64.126 62.300 -0.004 0.000 1.036 78 V CB -0.587 31.249 31.823 0.022 0.000 0.654 78 V HN 0.529 nan 8.190 nan 0.000 0.451 79 I N -0.191 120.373 120.570 -0.011 0.000 2.179 79 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 79 I C 2.449 178.512 176.117 -0.090 0.000 1.088 79 I CA 1.765 63.041 61.300 -0.039 0.000 1.357 79 I CB -1.082 36.915 38.000 -0.005 0.000 1.051 79 I HN 0.337 nan 8.210 nan 0.000 0.409 80 K N 0.682 121.044 120.400 -0.063 0.000 2.057 80 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 80 K C 2.195 178.749 176.600 -0.077 0.000 1.049 80 K CA 1.581 57.826 56.287 -0.071 0.000 0.931 80 K CB -0.065 32.411 32.500 -0.040 0.000 0.714 80 K HN 0.295 nan 8.250 nan 0.000 0.440 81 A N 0.840 123.621 122.820 -0.065 0.000 1.930 81 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 81 A C 2.247 179.778 177.584 -0.088 0.000 1.175 81 A CA 1.756 53.747 52.037 -0.076 0.000 0.627 81 A CB -0.595 18.366 19.000 -0.065 0.000 0.815 81 A HN 0.397 nan 8.150 nan 0.000 0.443 82 A N -0.285 122.505 122.820 -0.050 0.000 1.930 82 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 82 A C 2.152 179.726 177.584 -0.017 0.000 1.175 82 A CA 1.435 53.473 52.037 0.003 0.000 0.627 82 A CB -0.526 18.500 19.000 0.043 0.000 0.815 82 A HN 0.466 nan 8.150 nan 0.000 0.443 83 L N -0.588 120.588 121.223 -0.080 0.000 2.056 83 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 83 L C 1.957 178.782 176.870 -0.076 0.000 1.078 83 L CA 1.269 56.056 54.840 -0.089 0.000 0.749 83 L CB -0.609 41.346 42.059 -0.174 0.000 0.901 83 L HN 0.258 nan 8.230 nan 0.000 0.433 84 D N -0.534 119.808 120.400 -0.096 0.000 2.178 84 D HA -0.221 4.419 4.640 -0.000 0.000 0.201 84 D C 2.159 178.362 176.300 -0.163 0.000 0.980 84 D CA 1.039 54.976 54.000 -0.105 0.000 0.842 84 D CB 0.034 40.774 40.800 -0.100 0.000 0.948 84 D HN 0.231 nan 8.370 nan 0.000 0.472 85 Q N -1.206 118.438 119.800 -0.260 0.000 2.123 85 Q HA 0.046 4.386 4.340 -0.000 0.000 0.196 85 Q C 0.779 176.422 176.000 -0.595 0.000 0.958 85 Q CA 1.060 56.529 55.803 -0.556 0.000 0.841 85 Q CB 0.130 28.333 28.738 -0.891 0.000 0.915 85 Q HN 0.226 nan 8.270 nan 0.000 0.455 86 F N -2.549 117.390 119.950 -0.019 0.000 2.856 86 F HA 0.437 4.964 4.527 -0.000 0.000 0.338 86 F C 1.290 177.081 175.800 -0.015 0.000 1.100 86 F CA 0.260 58.252 58.000 -0.013 0.000 1.150 86 F CB 1.091 40.087 39.000 -0.007 0.000 1.101 86 F HN 0.155 nan 8.300 nan 0.000 0.548 87 G N 1.174 110.034 108.800 0.100 0.000 2.253 87 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 87 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 87 G C 0.381 175.311 174.900 0.050 0.000 0.998 87 G CA 0.595 45.729 45.100 0.057 0.000 0.621 87 G HN 0.535 nan 8.290 nan 0.000 0.524 88 K N -1.097 119.346 120.400 0.070 0.000 2.548 88 K HA 0.794 5.114 4.320 -0.000 0.000 0.282 88 K C -1.417 175.215 176.600 0.053 0.000 1.006 88 K CA -1.287 55.031 56.287 0.053 0.000 0.892 88 K CB 1.461 33.994 32.500 0.055 0.000 1.499 88 K HN 0.264 nan 8.250 nan 0.000 0.433 89 I N 1.949 122.550 120.570 0.052 0.000 2.468 89 I HA 0.203 4.373 4.170 -0.000 0.000 0.285 89 I C 0.345 176.496 176.117 0.057 0.000 1.039 89 I CA -0.669 60.663 61.300 0.054 0.000 1.074 89 I CB 2.274 40.301 38.000 0.046 0.000 1.228 89 I HN 1.027 nan 8.210 nan 0.000 0.436 90 T N 1.705 116.283 114.554 0.039 0.000 2.969 90 T HA 0.299 4.649 4.350 -0.000 0.000 0.250 90 T C 0.335 175.051 174.700 0.026 0.000 1.021 90 T CA 0.010 62.125 62.100 0.025 0.000 1.003 90 T CB 0.392 69.261 68.868 0.002 0.000 1.040 90 T HN 0.214 nan 8.240 nan 0.000 0.492 91 V N 2.037 121.980 119.914 0.047 0.000 2.638 91 V HA 0.716 4.836 4.120 -0.000 0.000 0.306 91 V C -1.422 174.729 176.094 0.095 0.000 1.052 91 V CA -1.078 61.268 62.300 0.076 0.000 0.885 91 V CB 1.979 33.868 31.823 0.109 0.000 0.999 91 V HN 0.436 nan 8.190 nan 0.000 0.424 92 L N 5.985 127.259 121.223 0.085 0.000 2.356 92 L HA 0.801 5.141 4.340 -0.000 0.000 0.277 92 L C -0.896 176.018 176.870 0.073 0.000 0.996 92 L CA -0.164 54.718 54.840 0.070 0.000 0.822 92 L CB 2.017 44.104 42.059 0.047 0.000 1.256 92 L HN 0.432 nan 8.230 nan 0.000 0.413 93 V N 4.815 124.760 119.914 0.052 0.000 2.350 93 V HA 0.380 4.500 4.120 -0.000 0.000 0.285 93 V C -0.179 175.913 176.094 -0.003 0.000 1.014 93 V CA -0.513 61.799 62.300 0.020 0.000 0.831 93 V CB 1.221 33.011 31.823 -0.055 0.000 1.000 93 V HN 0.800 nan 8.190 nan 0.000 0.433 94 N N 3.734 122.437 118.700 0.004 0.000 2.807 94 N HA 0.114 4.854 4.740 -0.000 0.000 0.259 94 N C 1.015 176.515 175.510 -0.018 0.000 1.149 94 N CA -0.199 52.848 53.050 -0.004 0.000 1.042 94 N CB 0.116 38.606 38.487 0.005 0.000 1.367 94 N HN 0.696 nan 8.380 nan 0.000 0.516 95 N N 1.371 120.055 118.700 -0.027 0.000 2.405 95 N HA 0.071 4.811 4.740 -0.000 0.000 0.175 95 N C 0.179 175.673 175.510 -0.026 0.000 1.051 95 N CA -0.104 52.926 53.050 -0.032 0.000 0.899 95 N CB 0.325 38.783 38.487 -0.049 0.000 1.000 95 N HN 0.412 nan 8.380 nan 0.000 0.451 96 A N -0.410 122.396 122.820 -0.022 0.000 2.462 96 A HA 0.573 4.893 4.320 -0.000 0.000 0.243 96 A C 0.673 178.232 177.584 -0.042 0.000 1.076 96 A CA 0.568 52.593 52.037 -0.020 0.000 0.773 96 A CB -0.237 18.757 19.000 -0.011 0.000 1.010 96 A HN 0.472 nan 8.150 nan 0.000 0.493 97 G N -0.582 108.194 108.800 -0.039 0.000 2.322 97 G HA2 0.716 4.676 3.960 -0.000 0.000 0.295 97 G HA3 0.716 4.676 3.960 -0.000 0.000 0.295 97 G C -0.415 174.479 174.900 -0.009 0.000 1.369 97 G CA 0.264 45.327 45.100 -0.063 0.000 0.821 97 G HN 2.220 nan 8.290 nan 0.000 0.536 98 G N -2.329 106.486 108.800 0.025 0.000 2.335 98 G HA2 0.841 4.801 3.960 -0.000 0.000 0.291 98 G HA3 0.841 4.801 3.960 -0.000 0.000 0.291 98 G C 0.317 175.310 174.900 0.156 0.000 1.261 98 G CA 1.377 46.528 45.100 0.085 0.000 0.871 98 G HN 2.827 nan 8.290 nan 0.000 0.491 99 G N -2.244 106.615 108.800 0.099 0.000 2.610 99 G HA2 0.603 4.563 3.960 -0.000 0.000 0.304 99 G HA3 0.603 4.563 3.960 -0.000 0.000 0.304 99 G C 0.542 175.285 174.900 -0.261 0.000 1.309 99 G CA 0.925 46.068 45.100 0.071 0.000 0.906 99 G HN 2.835 nan 8.290 nan 0.000 0.521 100 G N -1.541 107.050 108.800 -0.349 0.000 2.399 100 G HA2 0.736 4.696 3.960 -0.000 0.000 0.256 100 G HA3 0.736 4.696 3.960 -0.000 0.000 0.256 100 G C -3.345 171.411 174.900 -0.239 0.000 1.236 100 G CA 0.390 45.131 45.100 -0.597 0.000 0.914 100 G HN 1.035 nan 8.290 nan 0.000 0.482 101 P HA 0.359 nan 4.420 nan 0.000 0.265 101 P C -0.863 176.439 177.300 0.004 0.000 1.193 101 P CA 0.319 63.394 63.100 -0.042 0.000 0.765 101 P CB 0.662 32.340 31.700 -0.036 0.000 0.823 102 K N 2.782 123.213 120.400 0.052 0.000 2.542 102 K HA 0.408 4.728 4.320 -0.000 0.000 0.259 102 K C -2.878 173.783 176.600 0.102 0.000 0.932 102 K CA -1.970 54.361 56.287 0.073 0.000 0.820 102 K CB 2.076 34.634 32.500 0.096 0.000 1.345 102 K HN 0.186 nan 8.250 nan 0.000 0.432 103 P HA 0.080 nan 4.420 nan 0.000 0.272 103 P C 0.693 178.093 177.300 0.167 0.000 1.230 103 P CA -0.383 62.792 63.100 0.124 0.000 0.788 103 P CB 0.414 32.171 31.700 0.094 0.000 0.949 104 F N 2.202 122.190 119.950 0.063 0.000 2.202 104 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 104 F C 1.379 177.211 175.800 0.053 0.000 1.082 104 F CA 2.040 60.080 58.000 0.066 0.000 1.313 104 F CB -0.357 38.671 39.000 0.046 0.000 1.024 104 F HN 0.244 nan 8.300 nan 0.000 0.495 105 D N 0.941 121.338 120.400 -0.005 0.000 2.336 105 D HA -0.028 4.612 4.640 -0.000 0.000 0.228 105 D C 0.756 177.014 176.300 -0.070 0.000 1.120 105 D CA -0.128 53.813 54.000 -0.098 0.000 0.839 105 D CB -1.364 39.460 40.800 0.041 0.000 0.932 105 D HN 0.503 nan 8.370 nan 0.000 0.509 106 M N -0.023 119.554 119.600 -0.039 0.000 2.246 106 M HA 0.172 4.652 4.480 -0.000 0.000 0.327 106 M C -2.073 174.222 176.300 -0.008 0.000 1.090 106 M CA -0.745 54.561 55.300 0.009 0.000 1.087 106 M CB -0.288 32.354 32.600 0.070 0.000 1.587 106 M HN -0.270 nan 8.290 nan 0.000 0.444 107 P HA -0.004 nan 4.420 nan 0.000 0.266 107 P C 0.469 177.799 177.300 0.049 0.000 1.195 107 P CA -0.167 62.941 63.100 0.013 0.000 0.768 107 P CB 0.456 32.166 31.700 0.018 0.000 0.838 108 M N 1.886 121.504 119.600 0.029 0.000 2.260 108 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 108 M C 1.988 178.383 176.300 0.158 0.000 1.066 108 M CA 2.077 57.417 55.300 0.067 0.000 1.082 108 M CB -1.821 30.785 32.600 0.011 0.000 1.388 108 M HN 0.507 nan 8.290 nan 0.000 0.419 109 S N -0.357 115.415 115.700 0.121 0.000 2.402 109 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 109 S C 1.513 176.233 174.600 0.199 0.000 1.021 109 S CA 1.226 59.513 58.200 0.144 0.000 0.974 109 S CB -0.361 62.882 63.200 0.072 0.000 0.800 109 S HN 0.357 nan 8.310 nan 0.000 0.484 110 D N 0.877 121.382 120.400 0.175 0.000 2.097 110 D HA 0.000 4.640 4.640 -0.000 0.000 0.197 110 D C 1.495 177.963 176.300 0.279 0.000 0.984 110 D CA 0.889 55.011 54.000 0.204 0.000 0.826 110 D CB -0.519 40.367 40.800 0.144 0.000 0.973 110 D HN 0.467 nan 8.370 nan 0.000 0.460 111 F N 1.810 121.845 119.950 0.142 0.000 2.102 111 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 111 F C 2.265 178.214 175.800 0.248 0.000 1.105 111 F CA 1.466 59.568 58.000 0.171 0.000 1.239 111 F CB 0.101 39.160 39.000 0.097 0.000 0.991 111 F HN -0.089 nan 8.300 nan 0.000 0.474 112 E N -0.480 119.964 120.200 0.407 0.000 2.072 112 E HA -0.293 4.057 4.350 -0.000 0.000 0.191 112 E C 2.138 178.859 176.600 0.201 0.000 0.985 112 E CA 1.253 57.831 56.400 0.296 0.000 0.801 112 E CB -0.788 29.074 29.700 0.270 0.000 0.750 112 E HN 0.669 nan 8.360 nan 0.000 0.452 113 W N 1.625 122.954 121.300 0.049 0.000 2.325 113 W HA -0.257 4.403 4.660 -0.000 0.000 0.299 113 W C 2.127 178.593 176.519 -0.090 0.000 1.215 113 W CA 1.648 58.986 57.345 -0.012 0.000 1.244 113 W CB -0.064 29.398 29.460 0.004 0.000 1.140 113 W HN 0.059 nan 8.180 nan 0.000 0.523 114 A N 0.105 122.840 122.820 -0.141 0.000 1.933 114 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 114 A C 1.795 178.973 177.584 -0.677 0.000 1.175 114 A CA 1.714 53.508 52.037 -0.404 0.000 0.628 114 A CB -1.479 17.296 19.000 -0.375 0.000 0.814 114 A HN 0.335 nan 8.150 nan 0.000 0.444 115 F N 0.289 119.894 119.950 -0.575 0.000 2.163 115 F HA -0.028 4.499 4.527 -0.000 0.000 0.297 115 F C 2.928 178.036 175.800 -1.154 0.000 1.094 115 F CA 1.700 59.202 58.000 -0.830 0.000 1.290 115 F CB -0.456 38.027 39.000 -0.861 0.000 1.017 115 F HN 0.293 nan 8.300 nan 0.000 0.483 116 K N 0.438 120.345 120.400 -0.822 0.000 2.032 116 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 116 K C 1.862 178.128 176.600 -0.558 0.000 1.048 116 K CA 2.015 57.951 56.287 -0.585 0.000 0.927 116 K CB -1.419 30.927 32.500 -0.257 0.000 0.712 116 K HN 0.331 nan 8.250 nan 0.000 0.441 117 L N 0.522 121.244 121.223 -0.835 0.000 2.202 117 L HA 0.130 4.470 4.340 -0.000 0.000 0.205 117 L C 1.635 178.244 176.870 -0.435 0.000 1.083 117 L CA 1.507 55.911 54.840 -0.727 0.000 0.790 117 L CB -0.018 41.397 42.059 -1.073 0.000 0.942 117 L HN 0.360 nan 8.230 nan 0.000 0.452 118 N N -0.840 117.579 118.700 -0.468 0.000 2.368 118 N HA -0.015 4.725 4.740 -0.000 0.000 0.176 118 N C 1.527 176.883 175.510 -0.256 0.000 1.021 118 N CA 1.376 54.213 53.050 -0.355 0.000 0.888 118 N CB 0.414 38.632 38.487 -0.448 0.000 0.995 118 N HN 0.348 nan 8.380 nan 0.000 0.437 119 L N -1.083 119.983 121.223 -0.263 0.000 2.614 119 L HA 0.289 4.629 4.340 -0.000 0.000 0.185 119 L C 1.408 178.396 176.870 0.197 0.000 1.098 119 L CA 0.596 55.407 54.840 -0.048 0.000 0.852 119 L CB -0.544 41.502 42.059 -0.021 0.000 1.213 119 L HN -0.230 nan 8.230 nan 0.000 0.491 120 F N 0.784 120.758 119.950 0.040 0.000 2.134 120 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 120 F C 2.947 178.806 175.800 0.098 0.000 1.097 120 F CA 1.142 59.204 58.000 0.103 0.000 1.264 120 F CB -1.893 37.151 39.000 0.073 0.000 1.001 120 F HN 0.361 nan 8.300 nan 0.000 0.479 121 S N 1.641 117.445 115.700 0.175 0.000 2.353 121 S HA -0.202 4.268 4.470 -0.000 0.000 0.222 121 S C 1.973 176.621 174.600 0.080 0.000 1.035 121 S CA 1.640 59.889 58.200 0.082 0.000 1.025 121 S CB -1.221 61.968 63.200 -0.018 0.000 0.902 121 S HN 0.352 nan 8.310 nan 0.000 0.440 122 L N -0.905 120.364 121.223 0.077 0.000 2.217 122 L HA 0.348 4.688 4.340 -0.000 0.000 0.211 122 L C 2.150 179.091 176.870 0.119 0.000 1.107 122 L CA 1.119 56.000 54.840 0.069 0.000 0.783 122 L CB -1.601 40.481 42.059 0.040 0.000 0.919 122 L HN 0.249 nan 8.230 nan 0.000 0.442 123 F N 1.356 121.340 119.950 0.058 0.000 2.102 123 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 123 F C 2.677 178.504 175.800 0.045 0.000 1.105 123 F CA 1.634 59.668 58.000 0.057 0.000 1.239 123 F CB -0.247 38.803 39.000 0.082 0.000 0.991 123 F HN 0.121 nan 8.300 nan 0.000 0.474 124 R N 0.754 121.216 120.500 -0.064 0.000 2.096 124 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 124 R C 2.097 178.307 176.300 -0.151 0.000 1.127 124 R CA 1.752 57.748 56.100 -0.173 0.000 0.968 124 R CB -1.018 29.282 30.300 -0.000 0.000 0.861 124 R HN 0.493 nan 8.270 nan 0.000 0.440 125 L N -0.313 120.870 121.223 -0.067 0.000 2.156 125 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 125 L C 2.158 178.994 176.870 -0.057 0.000 1.095 125 L CA 1.306 56.124 54.840 -0.036 0.000 0.770 125 L CB -0.242 41.818 42.059 0.001 0.000 0.914 125 L HN 0.188 nan 8.230 nan 0.000 0.439 126 S N -0.624 115.021 115.700 -0.090 0.000 2.356 126 S HA -0.236 4.234 4.470 -0.000 0.000 0.223 126 S C 1.883 176.393 174.600 -0.150 0.000 1.032 126 S CA 1.162 59.307 58.200 -0.091 0.000 1.005 126 S CB -0.232 62.928 63.200 -0.067 0.000 0.867 126 S HN 0.436 nan 8.310 nan 0.000 0.449 127 Q N 0.464 120.082 119.800 -0.302 0.000 2.112 127 Q HA -0.084 4.256 4.340 -0.000 0.000 0.206 127 Q C 2.137 178.051 176.000 -0.144 0.000 0.987 127 Q CA 1.206 56.836 55.803 -0.289 0.000 0.858 127 Q CB -0.357 28.120 28.738 -0.435 0.000 0.905 127 Q HN 0.490 nan 8.270 nan 0.000 0.420 128 L N -0.617 120.548 121.223 -0.095 0.000 2.240 128 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 128 L C 2.252 179.173 176.870 0.086 0.000 1.106 128 L CA 0.600 55.437 54.840 -0.006 0.000 0.793 128 L CB -0.273 41.795 42.059 0.016 0.000 0.927 128 L HN 0.176 nan 8.230 nan 0.000 0.446 129 A N -0.253 122.600 122.820 0.056 0.000 1.984 129 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 129 A C 2.521 180.154 177.584 0.081 0.000 1.173 129 A CA 0.993 53.099 52.037 0.116 0.000 0.673 129 A CB -0.391 18.646 19.000 0.060 0.000 0.830 129 A HN 0.301 nan 8.150 nan 0.000 0.453 130 A N 1.118 123.937 122.820 -0.003 0.000 1.873 130 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 130 A C 0.399 177.949 177.584 -0.056 0.000 1.193 130 A CA 2.086 54.107 52.037 -0.027 0.000 0.629 130 A CB -1.717 17.253 19.000 -0.049 0.000 0.826 130 A HN 0.490 nan 8.150 nan 0.000 0.447 131 P HA -0.150 nan 4.420 nan 0.000 0.218 131 P C 0.726 177.897 177.300 -0.215 0.000 1.149 131 P CA 1.742 64.725 63.100 -0.196 0.000 0.817 131 P CB -0.416 31.121 31.700 -0.271 0.000 0.785 132 H N -0.904 118.162 119.070 -0.006 0.000 2.353 132 H HA 0.013 4.569 4.556 -0.000 0.000 0.300 132 H C 2.299 177.629 175.328 0.003 0.000 1.090 132 H CA 1.459 57.508 56.048 0.002 0.000 1.327 132 H CB -0.682 29.084 29.762 0.007 0.000 1.383 132 H HN 0.044 nan 8.280 nan 0.000 0.508 133 M N 0.112 119.772 119.600 0.100 0.000 2.175 133 M HA -0.206 4.274 4.480 -0.000 0.000 0.264 133 M C 2.452 178.767 176.300 0.025 0.000 1.063 133 M CA 1.482 56.815 55.300 0.054 0.000 1.119 133 M CB -0.105 32.516 32.600 0.035 0.000 1.377 133 M HN 0.334 nan 8.290 nan 0.000 0.415 134 Q N 0.738 120.542 119.800 0.006 0.000 2.050 134 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 134 Q C 1.788 177.789 176.000 0.002 0.000 0.980 134 Q CA 1.299 57.099 55.803 -0.005 0.000 0.840 134 Q CB 0.155 28.880 28.738 -0.021 0.000 0.898 134 Q HN 0.258 nan 8.270 nan 0.000 0.424 135 K N 0.065 120.468 120.400 0.006 0.000 2.211 135 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 135 K C 1.563 178.179 176.600 0.028 0.000 1.047 135 K CA 1.219 57.517 56.287 0.018 0.000 0.935 135 K CB -0.299 32.222 32.500 0.034 0.000 0.728 135 K HN 0.285 nan 8.250 nan 0.000 0.452 136 A N 0.375 123.215 122.820 0.035 0.000 2.307 136 A HA 0.345 4.665 4.320 -0.000 0.000 0.218 136 A C 1.081 178.673 177.584 0.014 0.000 1.228 136 A CA 0.578 52.632 52.037 0.029 0.000 0.857 136 A CB -0.315 18.708 19.000 0.038 0.000 0.897 136 A HN 0.331 nan 8.150 nan 0.000 0.495 137 G N -1.444 107.362 108.800 0.009 0.000 2.246 137 G HA2 0.307 4.267 3.960 -0.000 0.000 0.273 137 G HA3 0.307 4.267 3.960 -0.000 0.000 0.273 137 G C 0.790 175.688 174.900 -0.003 0.000 1.055 137 G CA 0.401 45.501 45.100 0.001 0.000 0.851 137 G HN 2.355 nan 8.290 nan 0.000 0.500 138 G N -2.296 106.503 108.800 -0.002 0.000 2.351 138 G HA2 0.670 4.630 3.960 -0.000 0.000 0.472 138 G HA3 0.670 4.630 3.960 -0.000 0.000 0.472 138 G C 0.003 174.899 174.900 -0.007 0.000 1.570 138 G CA 0.722 45.817 45.100 -0.008 0.000 0.921 138 G HN 2.236 nan 8.290 nan 0.000 0.674 139 G N -0.997 107.796 108.800 -0.012 0.000 2.684 139 G HA2 1.090 5.050 3.960 -0.000 0.000 0.290 139 G HA3 1.090 5.050 3.960 -0.000 0.000 0.290 139 G C -0.740 174.148 174.900 -0.019 0.000 1.425 139 G CA 0.238 45.333 45.100 -0.008 0.000 0.822 139 G HN 2.162 nan 8.290 nan 0.000 0.482 140 A N 0.112 122.926 122.820 -0.011 0.000 2.398 140 A HA 0.803 5.123 4.320 -0.000 0.000 0.301 140 A C -0.893 176.701 177.584 0.016 0.000 1.041 140 A CA -0.516 51.513 52.037 -0.014 0.000 0.711 140 A CB 1.072 20.049 19.000 -0.038 0.000 1.240 140 A HN 0.669 nan 8.150 nan 0.000 0.420 141 I N 2.009 122.586 120.570 0.012 0.000 2.493 141 I HA 0.519 4.689 4.170 -0.000 0.000 0.298 141 I C -0.947 175.189 176.117 0.031 0.000 0.998 141 I CA -0.878 60.439 61.300 0.028 0.000 1.137 141 I CB 1.928 39.940 38.000 0.020 0.000 1.310 141 I HN 0.577 nan 8.210 nan 0.000 0.445 142 L N 6.889 128.141 121.223 0.049 0.000 2.406 142 L HA 0.525 4.865 4.340 -0.000 0.000 0.272 142 L C -1.241 175.650 176.870 0.034 0.000 0.980 142 L CA -0.231 54.639 54.840 0.050 0.000 0.831 142 L CB 1.377 43.491 42.059 0.091 0.000 1.253 142 L HN 0.442 nan 8.230 nan 0.000 0.406 143 N N 6.179 124.894 118.700 0.024 0.000 2.421 143 N HA 0.440 5.180 4.740 -0.000 0.000 0.285 143 N C -0.853 174.658 175.510 0.002 0.000 1.027 143 N CA -0.452 52.605 53.050 0.011 0.000 0.918 143 N CB 2.270 40.763 38.487 0.010 0.000 1.152 143 N HN 0.464 nan 8.380 nan 0.000 0.485 144 I N 1.275 121.839 120.570 -0.010 0.000 2.291 144 I HA 0.135 4.305 4.170 -0.000 0.000 0.292 144 I C 1.297 177.394 176.117 -0.033 0.000 1.064 144 I CA 0.126 61.418 61.300 -0.013 0.000 1.269 144 I CB 0.109 38.101 38.000 -0.013 0.000 1.418 144 I HN 0.412 nan 8.210 nan 0.000 0.485 145 S N 4.742 120.421 115.700 -0.034 0.000 3.161 145 S HA 0.618 5.088 4.470 -0.000 0.000 0.214 145 S C 0.218 174.779 174.600 -0.064 0.000 1.105 145 S CA -0.051 58.106 58.200 -0.072 0.000 1.369 145 S CB 0.997 64.160 63.200 -0.062 0.000 0.959 145 S HN 0.732 nan 8.310 nan 0.000 0.572 146 S N -1.180 114.478 115.700 -0.071 0.000 2.586 146 S HA 0.287 4.757 4.470 -0.000 0.000 0.277 146 S C 0.214 174.800 174.600 -0.024 0.000 1.131 146 S CA -0.533 57.651 58.200 -0.027 0.000 0.848 146 S CB 0.254 63.436 63.200 -0.030 0.000 1.091 146 S HN 0.594 nan 8.310 nan 0.000 0.453 147 M N 2.384 121.996 119.600 0.020 0.000 2.358 147 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 147 M C 2.213 178.523 176.300 0.018 0.000 1.064 147 M CA 1.619 56.931 55.300 0.019 0.000 1.093 147 M CB -0.673 31.946 32.600 0.033 0.000 1.401 147 M HN 0.831 nan 8.290 nan 0.000 0.440 148 A N 0.402 123.244 122.820 0.036 0.000 2.070 148 A HA -0.048 4.271 4.320 -0.000 0.000 0.220 148 A C 2.241 179.801 177.584 -0.040 0.000 1.159 148 A CA 1.690 53.750 52.037 0.038 0.000 0.656 148 A CB -1.242 17.852 19.000 0.156 0.000 0.800 148 A HN 0.557 nan 8.150 nan 0.000 0.453 149 G N -1.331 107.415 108.800 -0.089 0.000 2.559 149 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.216 149 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.216 149 G C 1.332 176.206 174.900 -0.042 0.000 1.126 149 G CA 1.240 46.285 45.100 -0.092 0.000 0.778 149 G HN 0.555 nan 8.290 nan 0.000 0.543 150 E N -0.403 119.783 120.200 -0.023 0.000 2.354 150 E HA 0.144 4.494 4.350 -0.000 0.000 0.203 150 E C 0.801 177.399 176.600 -0.002 0.000 0.841 150 E CA -0.232 56.162 56.400 -0.010 0.000 1.046 150 E CB 0.338 30.035 29.700 -0.005 0.000 1.040 150 E HN 0.452 nan 8.360 nan 0.000 0.504 151 N N -0.131 118.572 118.700 0.006 0.000 2.424 151 N HA 0.270 5.010 4.740 -0.000 0.000 0.257 151 N C -0.774 174.747 175.510 0.018 0.000 1.250 151 N CA 0.321 53.378 53.050 0.011 0.000 0.946 151 N CB 1.081 39.579 38.487 0.019 0.000 1.175 151 N HN -0.015 nan 8.380 nan 0.000 0.477 152 T N -1.370 113.195 114.554 0.018 0.000 2.861 152 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 152 T C -0.693 174.025 174.700 0.028 0.000 1.003 152 T CA -0.871 61.244 62.100 0.026 0.000 0.977 152 T CB 1.485 70.364 68.868 0.017 0.000 0.996 152 T HN 0.435 nan 8.240 nan 0.000 0.448 153 N N 0.347 119.072 118.700 0.041 0.000 3.227 153 N HA 0.282 5.022 4.740 -0.000 0.000 0.241 153 N C -1.313 174.228 175.510 0.051 0.000 1.480 153 N CA -0.499 52.575 53.050 0.040 0.000 0.886 153 N CB 2.213 40.725 38.487 0.042 0.000 1.406 153 N HN 0.606 nan 8.380 nan 0.000 0.514 154 V N 1.708 121.648 119.914 0.045 0.000 2.963 154 V HA 0.232 4.352 4.120 -0.000 0.000 0.306 154 V C 0.737 176.874 176.094 0.073 0.000 1.077 154 V CA 0.619 62.951 62.300 0.054 0.000 1.124 154 V CB 0.038 31.884 31.823 0.037 0.000 0.987 154 V HN 0.835 nan 8.190 nan 0.000 0.487 155 R N 3.177 123.736 120.500 0.098 0.000 3.770 155 R HA -0.171 4.169 4.340 -0.000 0.000 0.305 155 R C 0.327 176.696 176.300 0.114 0.000 1.184 155 R CA 1.080 57.244 56.100 0.107 0.000 0.823 155 R CB -1.196 29.147 30.300 0.070 0.000 1.285 155 R HN 0.664 nan 8.270 nan 0.000 0.499 156 M N -1.775 117.906 119.600 0.135 0.000 2.416 156 M HA 0.210 4.690 4.480 -0.000 0.000 0.337 156 M C 1.899 178.296 176.300 0.162 0.000 1.074 156 M CA 0.609 55.997 55.300 0.147 0.000 0.968 156 M CB 0.542 33.219 32.600 0.127 0.000 1.472 156 M HN 0.260 nan 8.290 nan 0.000 0.539 157 A N 1.303 124.251 122.820 0.213 0.000 1.896 157 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 157 A C 2.352 180.079 177.584 0.239 0.000 1.206 157 A CA 3.097 55.316 52.037 0.302 0.000 0.647 157 A CB -0.743 18.504 19.000 0.412 0.000 0.828 157 A HN 0.569 nan 8.150 nan 0.000 0.455 158 S N -2.848 112.915 115.700 0.105 0.000 2.404 158 S HA -0.055 4.415 4.470 -0.000 0.000 0.223 158 S C 1.997 176.451 174.600 -0.242 0.000 1.040 158 S CA 1.077 59.123 58.200 -0.256 0.000 0.957 158 S CB -0.788 62.265 63.200 -0.244 0.000 0.826 158 S HN 0.537 nan 8.310 nan 0.000 0.491 159 Y N 2.987 123.175 120.300 -0.187 0.000 2.163 159 Y HA 0.126 4.676 4.550 -0.000 0.000 0.288 159 Y C 2.568 178.358 175.900 -0.184 0.000 1.136 159 Y CA 1.303 59.284 58.100 -0.198 0.000 1.147 159 Y CB -1.021 37.376 38.460 -0.106 0.000 0.987 159 Y HN 0.328 nan 8.280 nan 0.000 0.509 160 G N -1.137 107.633 108.800 -0.050 0.000 2.402 160 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 160 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 160 G C 1.847 176.661 174.900 -0.142 0.000 1.162 160 G CA 1.282 46.327 45.100 -0.092 0.000 0.777 160 G HN 0.517 nan 8.290 nan 0.000 0.539 161 S N 1.115 116.763 115.700 -0.087 0.000 2.387 161 S HA -0.132 4.338 4.470 -0.000 0.000 0.226 161 S C 2.535 177.055 174.600 -0.132 0.000 1.026 161 S CA 1.696 59.900 58.200 0.006 0.000 0.972 161 S CB -0.602 62.721 63.200 0.206 0.000 0.814 161 S HN 0.587 nan 8.310 nan 0.000 0.477 162 S N 2.292 117.633 115.700 -0.598 0.000 2.382 162 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 162 S C 1.889 176.135 174.600 -0.590 0.000 1.027 162 S CA 0.746 58.268 58.200 -1.129 0.000 0.991 162 S CB -0.468 61.757 63.200 -1.624 0.000 0.823 162 S HN 0.419 nan 8.310 nan 0.000 0.469 163 K N 1.635 121.729 120.400 -0.510 0.000 2.167 163 K HA 0.264 4.584 4.320 -0.000 0.000 0.203 163 K C 2.505 178.988 176.600 -0.195 0.000 1.052 163 K CA 1.060 57.121 56.287 -0.378 0.000 0.956 163 K CB -0.964 31.251 32.500 -0.475 0.000 0.735 163 K HN 0.515 nan 8.250 nan 0.000 0.451 164 A N 1.702 124.436 122.820 -0.144 0.000 1.933 164 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 164 A C 2.417 180.003 177.584 0.003 0.000 1.175 164 A CA 1.935 53.940 52.037 -0.053 0.000 0.628 164 A CB -0.519 18.463 19.000 -0.031 0.000 0.814 164 A HN 0.281 nan 8.150 nan 0.000 0.444 165 A N -0.398 122.428 122.820 0.011 0.000 1.902 165 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 165 A C 2.215 179.829 177.584 0.051 0.000 1.181 165 A CA 1.801 53.889 52.037 0.085 0.000 0.623 165 A CB -1.004 18.116 19.000 0.201 0.000 0.818 165 A HN 0.425 nan 8.150 nan 0.000 0.443 166 V N 1.044 120.939 119.914 -0.031 0.000 2.282 166 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 166 V C 2.338 178.441 176.094 0.016 0.000 1.057 166 V CA 2.305 64.591 62.300 -0.023 0.000 1.032 166 V CB -1.111 30.660 31.823 -0.087 0.000 0.645 166 V HN 0.555 nan 8.190 nan 0.000 0.447 167 N N -0.487 118.224 118.700 0.018 0.000 2.084 167 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 167 N C 1.912 177.490 175.510 0.114 0.000 1.030 167 N CA 1.744 54.823 53.050 0.048 0.000 0.849 167 N CB -0.536 37.974 38.487 0.037 0.000 1.012 167 N HN 0.610 nan 8.380 nan 0.000 0.423 168 H N 0.156 119.230 119.070 0.008 0.000 2.395 168 H HA 0.106 4.661 4.556 -0.000 0.000 0.299 168 H C 1.902 177.248 175.328 0.031 0.000 1.070 168 H CA 0.603 56.663 56.048 0.020 0.000 1.356 168 H CB -0.373 29.399 29.762 0.017 0.000 1.401 168 H HN 0.089 nan 8.280 nan 0.000 0.524 169 L N -0.137 121.117 121.223 0.051 0.000 2.042 169 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 169 L C 2.122 179.000 176.870 0.014 0.000 1.076 169 L CA 2.181 57.026 54.840 0.009 0.000 0.749 169 L CB -0.913 41.177 42.059 0.052 0.000 0.893 169 L HN 0.235 nan 8.230 nan 0.000 0.432 170 T N -0.449 114.122 114.554 0.028 0.000 2.746 170 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 170 T C 1.979 176.685 174.700 0.010 0.000 1.039 170 T CA 1.742 63.857 62.100 0.026 0.000 1.142 170 T CB -0.225 68.658 68.868 0.025 0.000 0.866 170 T HN 0.382 nan 8.240 nan 0.000 0.444 171 R N 0.931 121.429 120.500 -0.004 0.000 2.081 171 R HA 0.009 4.349 4.340 -0.000 0.000 0.235 171 R C 2.449 178.781 176.300 0.053 0.000 1.131 171 R CA 1.186 57.291 56.100 0.009 0.000 0.960 171 R CB -0.196 30.113 30.300 0.016 0.000 0.856 171 R HN 0.423 nan 8.270 nan 0.000 0.436 172 N N 1.049 119.720 118.700 -0.048 0.000 2.173 172 N HA -0.082 4.658 4.740 -0.000 0.000 0.184 172 N C 2.017 177.604 175.510 0.128 0.000 1.025 172 N CA 1.294 54.353 53.050 0.016 0.000 0.852 172 N CB 0.009 38.400 38.487 -0.161 0.000 0.998 172 N HN 0.279 nan 8.380 nan 0.000 0.427 173 I N -0.815 119.804 120.570 0.081 0.000 2.756 173 I HA 0.049 4.219 4.170 -0.000 0.000 0.262 173 I C 2.204 178.365 176.117 0.073 0.000 1.225 173 I CA 0.564 61.928 61.300 0.106 0.000 1.472 173 I CB -0.244 37.839 38.000 0.138 0.000 1.094 173 I HN -0.147 nan 8.210 nan 0.000 0.454 174 A N 1.858 124.701 122.820 0.037 0.000 1.917 174 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 174 A C 1.984 179.501 177.584 -0.112 0.000 1.182 174 A CA 1.910 53.907 52.037 -0.067 0.000 0.633 174 A CB -1.207 17.705 19.000 -0.145 0.000 0.819 174 A HN 0.525 nan 8.150 nan 0.000 0.448 175 F N 0.507 120.436 119.950 -0.036 0.000 2.102 175 F HA -0.173 4.354 4.527 0.000 0.000 0.298 175 F C 2.246 178.038 175.800 -0.014 0.000 1.105 175 F CA 1.804 59.787 58.000 -0.028 0.000 1.239 175 F CB -0.299 38.681 39.000 -0.033 0.000 0.991 175 F HN 0.210 nan 8.300 nan 0.000 0.474 176 D N -0.107 120.395 120.400 0.169 0.000 2.097 176 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 176 D C 2.253 178.584 176.300 0.053 0.000 0.989 176 D CA 2.085 56.145 54.000 0.101 0.000 0.827 176 D CB -0.496 40.364 40.800 0.100 0.000 0.966 176 D HN 0.321 nan 8.370 nan 0.000 0.456 177 V N -2.620 117.312 119.914 0.030 0.000 3.660 177 V HA 0.390 4.510 4.120 -0.000 0.000 0.276 177 V C 2.056 178.141 176.094 -0.016 0.000 1.317 177 V CA 0.793 63.096 62.300 0.005 0.000 1.097 177 V CB 0.027 31.851 31.823 0.002 0.000 0.863 177 V HN 0.058 nan 8.190 nan 0.000 0.438 178 G N 1.746 110.523 108.800 -0.038 0.000 2.476 178 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 178 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 178 G C -0.000 174.884 174.900 -0.027 0.000 1.164 178 G CA 1.468 46.532 45.100 -0.059 0.000 0.768 178 G HN 0.621 nan 8.290 nan 0.000 0.560 179 P HA -0.005 nan 4.420 nan 0.000 0.225 179 P C 1.753 179.053 177.300 0.001 0.000 1.148 179 P CA 0.862 63.964 63.100 0.003 0.000 0.779 179 P CB -0.048 31.661 31.700 0.016 0.000 0.780 180 M N -2.356 117.242 119.600 -0.004 0.000 2.618 180 M HA 0.225 4.705 4.480 -0.000 0.000 0.240 180 M C 1.142 177.438 176.300 -0.008 0.000 1.123 180 M CA 0.859 56.155 55.300 -0.007 0.000 1.060 180 M CB -0.519 32.075 32.600 -0.010 0.000 1.535 180 M HN 0.011 nan 8.290 nan 0.000 0.507 181 G N 1.934 110.728 108.800 -0.009 0.000 2.136 181 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 181 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 181 G C -0.064 174.827 174.900 -0.016 0.000 0.989 181 G CA -0.238 44.856 45.100 -0.009 0.000 0.682 181 G HN 0.489 nan 8.290 nan 0.000 0.522 182 I N 0.268 120.825 120.570 -0.021 0.000 2.377 182 I HA 0.512 4.682 4.170 -0.000 0.000 0.293 182 I C 0.687 176.779 176.117 -0.041 0.000 0.987 182 I CA -0.974 60.311 61.300 -0.024 0.000 1.185 182 I CB 1.428 39.418 38.000 -0.016 0.000 1.341 182 I HN 0.003 nan 8.210 nan 0.000 0.455 183 R N 4.607 125.078 120.500 -0.048 0.000 2.428 183 R HA 0.702 5.042 4.340 -0.000 0.000 0.294 183 R C -1.213 175.056 176.300 -0.052 0.000 1.000 183 R CA -0.690 55.369 56.100 -0.069 0.000 0.960 183 R CB 1.783 32.033 30.300 -0.083 0.000 1.076 183 R HN 0.342 nan 8.270 nan 0.000 0.475 184 V N 3.301 123.180 119.914 -0.058 0.000 2.443 184 V HA 0.385 4.505 4.120 -0.000 0.000 0.293 184 V C -0.547 175.525 176.094 -0.037 0.000 1.021 184 V CA -0.949 61.333 62.300 -0.030 0.000 0.848 184 V CB 1.364 33.181 31.823 -0.011 0.000 0.998 184 V HN 0.782 nan 8.190 nan 0.000 0.424 185 N N 2.282 120.968 118.700 -0.022 0.000 2.469 185 N HA 0.881 5.621 4.740 -0.000 0.000 0.286 185 N C -0.646 174.870 175.510 0.010 0.000 1.275 185 N CA -0.487 52.555 53.050 -0.014 0.000 0.790 185 N CB 2.860 41.332 38.487 -0.025 0.000 1.446 185 N HN 0.757 nan 8.380 nan 0.000 0.501 186 A N 0.515 123.345 122.820 0.017 0.000 2.413 186 A HA 0.757 5.077 4.320 -0.000 0.000 0.307 186 A C -0.822 176.781 177.584 0.032 0.000 1.087 186 A CA -0.575 51.474 52.037 0.021 0.000 0.750 186 A CB 0.968 19.976 19.000 0.013 0.000 1.296 186 A HN 0.579 nan 8.150 nan 0.000 0.423 187 I N 1.119 121.708 120.570 0.033 0.000 2.404 187 I HA 0.542 4.712 4.170 -0.000 0.000 0.293 187 I C 0.448 176.578 176.117 0.021 0.000 0.992 187 I CA -0.423 60.900 61.300 0.038 0.000 1.149 187 I CB 2.107 40.137 38.000 0.051 0.000 1.315 187 I HN 0.692 nan 8.210 nan 0.000 0.446 188 A N 8.167 130.999 122.820 0.021 0.000 2.394 188 A HA 0.663 4.983 4.320 -0.000 0.000 0.333 188 A C -2.607 174.990 177.584 0.022 0.000 1.397 188 A CA -1.564 50.480 52.037 0.012 0.000 0.884 188 A CB -0.211 18.793 19.000 0.006 0.000 1.147 188 A HN 0.308 nan 8.150 nan 0.000 0.505 189 P HA 0.293 nan 4.420 nan 0.000 0.275 189 P C 0.861 178.180 177.300 0.032 0.000 1.227 189 P CA 0.245 63.361 63.100 0.028 0.000 0.781 189 P CB 1.243 32.959 31.700 0.027 0.000 0.906 190 G N 1.409 110.227 108.800 0.029 0.000 2.546 190 G HA2 0.446 4.406 3.960 -0.000 0.000 0.239 190 G HA3 0.446 4.406 3.960 -0.000 0.000 0.239 190 G C -0.599 174.318 174.900 0.029 0.000 1.476 190 G CA -0.418 44.701 45.100 0.031 0.000 1.064 190 G HN 0.600 nan 8.290 nan 0.000 0.561 191 A N -0.354 122.481 122.820 0.025 0.000 2.404 191 A HA 0.531 4.851 4.320 -0.000 0.000 0.273 191 A C -0.283 177.309 177.584 0.014 0.000 1.144 191 A CA -0.149 51.899 52.037 0.018 0.000 0.806 191 A CB -0.079 18.930 19.000 0.015 0.000 1.080 191 A HN 0.324 nan 8.150 nan 0.000 0.509 192 I N 2.784 123.361 120.570 0.012 0.000 2.378 192 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 192 I C 0.870 176.990 176.117 0.005 0.000 0.992 192 I CA -0.507 60.799 61.300 0.009 0.000 1.154 192 I CB 1.087 39.094 38.000 0.010 0.000 1.315 192 I HN 0.724 nan 8.210 nan 0.000 0.448 193 K N 4.701 125.103 120.400 0.003 0.000 2.111 193 K HA 0.427 4.747 4.320 -0.000 0.000 0.249 193 K C 0.521 177.122 176.600 0.000 0.000 1.157 193 K CA -0.480 55.807 56.287 0.001 0.000 1.048 193 K CB -0.802 31.698 32.500 0.000 0.000 1.498 193 K HN 0.793 nan 8.250 nan 0.000 0.344 194 T N -2.514 112.040 114.554 -0.000 0.000 2.862 194 T HA 0.225 4.575 4.350 -0.000 0.000 0.276 194 T C 0.568 175.267 174.700 -0.001 0.000 0.974 194 T CA -0.359 61.741 62.100 -0.001 0.000 0.966 194 T CB 1.032 69.900 68.868 -0.001 0.000 1.072 194 T HN 0.421 nan 8.240 nan 0.000 0.538 195 D N 0.133 120.532 120.400 -0.001 0.000 2.264 195 D HA -0.025 4.615 4.640 -0.000 0.000 0.208 195 D C 2.199 178.498 176.300 -0.002 0.000 0.966 195 D CA 1.059 55.058 54.000 -0.001 0.000 0.864 195 D CB -0.139 40.661 40.800 -0.000 0.000 0.933 195 D HN 0.705 nan 8.370 nan 0.000 0.499 196 A N 1.178 123.997 122.820 -0.002 0.000 1.877 196 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 196 A C 2.129 179.710 177.584 -0.006 0.000 1.186 196 A CA 0.967 53.002 52.037 -0.004 0.000 0.620 196 A CB -0.531 18.467 19.000 -0.004 0.000 0.822 196 A HN 0.214 nan 8.150 nan 0.000 0.443 197 L N -0.574 120.646 121.223 -0.006 0.000 2.068 197 L HA 0.184 4.524 4.340 -0.000 0.000 0.204 197 L C 2.599 179.466 176.870 -0.005 0.000 1.076 197 L CA 2.032 56.868 54.840 -0.007 0.000 0.753 197 L CB -0.895 41.161 42.059 -0.006 0.000 0.910 197 L HN 0.304 nan 8.230 nan 0.000 0.439 198 A N -1.351 121.467 122.820 -0.004 0.000 2.076 198 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 198 A C 2.254 179.836 177.584 -0.003 0.000 1.160 198 A CA 2.272 54.307 52.037 -0.003 0.000 0.653 198 A CB -1.470 17.528 19.000 -0.002 0.000 0.801 198 A HN 0.605 nan 8.150 nan 0.000 0.455 199 T N -1.447 113.104 114.554 -0.004 0.000 2.851 199 T HA 0.112 4.462 4.350 -0.000 0.000 0.262 199 T C 1.879 176.576 174.700 -0.005 0.000 1.043 199 T CA 1.683 63.781 62.100 -0.004 0.000 1.140 199 T CB -0.424 68.442 68.868 -0.003 0.000 0.872 199 T HN 0.105 nan 8.240 nan 0.000 0.446 200 V N 0.633 120.544 119.914 -0.006 0.000 2.667 200 V HA 0.140 4.260 4.120 -0.000 0.000 0.252 200 V C 1.241 177.330 176.094 -0.007 0.000 1.065 200 V CA 0.095 62.391 62.300 -0.007 0.000 1.083 200 V CB -0.503 31.314 31.823 -0.009 0.000 0.692 200 V HN 0.569 nan 8.190 nan 0.000 0.468 201 L N 2.555 123.774 121.223 -0.006 0.000 2.433 201 L HA 0.255 4.595 4.340 -0.000 0.000 0.275 201 L C 0.710 177.577 176.870 -0.005 0.000 1.128 201 L CA 0.529 55.366 54.840 -0.006 0.000 0.875 201 L CB 0.413 42.469 42.059 -0.005 0.000 1.171 201 L HN 0.383 nan 8.230 nan 0.000 0.463 202 T N 2.586 117.136 114.554 -0.006 0.000 2.909 202 T HA 0.423 4.773 4.350 -0.000 0.000 0.289 202 T C -1.707 172.989 174.700 -0.006 0.000 1.005 202 T CA -1.732 60.365 62.100 -0.005 0.000 1.084 202 T CB 1.270 70.135 68.868 -0.005 0.000 0.975 202 T HN 0.494 nan 8.240 nan 0.000 0.509 203 P HA -0.158 nan 4.420 nan 0.000 0.218 203 P C 1.422 178.717 177.300 -0.009 0.000 1.146 203 P CA 0.911 64.007 63.100 -0.007 0.000 0.813 203 P CB 0.144 31.840 31.700 -0.007 0.000 0.778 204 E N -0.258 119.937 120.200 -0.008 0.000 2.250 204 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 204 E C 1.849 178.444 176.600 -0.009 0.000 0.986 204 E CA 0.597 56.991 56.400 -0.009 0.000 0.849 204 E CB -0.634 29.062 29.700 -0.008 0.000 0.797 204 E HN 0.226 nan 8.360 nan 0.000 0.482 205 I N 1.469 122.034 120.570 -0.007 0.000 2.202 205 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 205 I C 2.742 178.855 176.117 -0.007 0.000 1.091 205 I CA 1.427 62.724 61.300 -0.006 0.000 1.368 205 I CB -0.222 37.775 38.000 -0.005 0.000 1.058 205 I HN 0.184 nan 8.210 nan 0.000 0.410 206 E N 1.015 121.210 120.200 -0.008 0.000 2.118 206 E HA -0.282 4.068 4.350 -0.000 0.000 0.195 206 E C 2.373 178.966 176.600 -0.012 0.000 0.992 206 E CA 1.170 57.566 56.400 -0.008 0.000 0.804 206 E CB 0.018 29.714 29.700 -0.007 0.000 0.741 206 E HN 0.269 nan 8.360 nan 0.000 0.458 207 R N -0.359 120.132 120.500 -0.016 0.000 2.092 207 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 207 R C 2.229 178.508 176.300 -0.034 0.000 1.119 207 R CA 1.027 57.112 56.100 -0.024 0.000 0.970 207 R CB -0.172 30.114 30.300 -0.023 0.000 0.864 207 R HN 0.197 nan 8.270 nan 0.000 0.440 208 A N 0.661 123.465 122.820 -0.026 0.000 1.933 208 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 208 A C 2.118 179.689 177.584 -0.022 0.000 1.175 208 A CA 1.290 53.310 52.037 -0.029 0.000 0.628 208 A CB -0.344 18.650 19.000 -0.011 0.000 0.814 208 A HN 0.280 nan 8.150 nan 0.000 0.444 209 M N -0.724 118.871 119.600 -0.008 0.000 2.296 209 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 209 M C 1.582 177.882 176.300 0.001 0.000 1.064 209 M CA 1.023 56.326 55.300 0.006 0.000 1.109 209 M CB -0.267 32.337 32.600 0.006 0.000 1.396 209 M HN 0.339 nan 8.290 nan 0.000 0.430 210 L N -0.566 120.645 121.223 -0.019 0.000 2.509 210 L HA -0.065 4.275 4.340 -0.000 0.000 0.222 210 L C 2.287 179.122 176.870 -0.059 0.000 1.123 210 L CA 0.363 55.188 54.840 -0.024 0.000 0.856 210 L CB -0.476 41.569 42.059 -0.024 0.000 0.985 210 L HN 0.296 nan 8.230 nan 0.000 0.456 211 K N 0.051 120.381 120.400 -0.116 0.000 2.074 211 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 211 K C 1.183 177.573 176.600 -0.349 0.000 1.048 211 K CA 1.322 57.449 56.287 -0.266 0.000 0.926 211 K CB 0.104 32.373 32.500 -0.385 0.000 0.713 211 K HN 0.361 nan 8.250 nan 0.000 0.444 212 H N -0.471 118.601 119.070 0.003 0.000 2.469 212 H HA 0.172 4.728 4.556 -0.000 0.000 0.286 212 H C -0.597 174.733 175.328 0.004 0.000 1.106 212 H CA 0.090 56.141 56.048 0.004 0.000 1.055 212 H CB 0.673 30.438 29.762 0.005 0.000 1.618 212 H HN -0.014 nan 8.280 nan 0.000 0.559 213 T N 2.693 117.288 114.554 0.069 0.000 2.947 213 T HA 0.155 4.505 4.350 -0.000 0.000 0.337 213 T C -1.628 173.089 174.700 0.027 0.000 1.139 213 T CA -1.319 60.808 62.100 0.045 0.000 0.992 213 T CB 1.989 70.874 68.868 0.027 0.000 1.043 213 T HN 0.073 nan 8.240 nan 0.000 0.498 214 P HA -0.023 nan 4.420 nan 0.000 0.217 214 P C 1.192 178.498 177.300 0.011 0.000 1.148 214 P CA 0.858 63.971 63.100 0.021 0.000 0.828 214 P CB 0.111 31.824 31.700 0.023 0.000 0.783 215 L N -2.436 118.792 121.223 0.009 0.000 2.610 215 L HA 0.143 4.483 4.340 -0.000 0.000 0.232 215 L C 1.591 178.462 176.870 0.000 0.000 1.149 215 L CA 0.675 55.517 54.840 0.003 0.000 0.872 215 L CB -1.157 40.903 42.059 0.002 0.000 0.992 215 L HN 0.135 nan 8.230 nan 0.000 0.447 216 G N 1.603 110.403 108.800 0.000 0.000 2.166 216 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 216 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 216 G C 0.324 175.222 174.900 -0.005 0.000 0.986 216 G CA 0.797 45.894 45.100 -0.005 0.000 0.683 216 G HN 0.590 nan 8.290 nan 0.000 0.527 217 R N -1.712 118.787 120.500 -0.001 0.000 2.740 217 R HA 0.800 5.140 4.340 -0.000 0.000 0.273 217 R C -0.431 175.871 176.300 0.002 0.000 0.998 217 R CA -1.354 54.745 56.100 -0.001 0.000 0.900 217 R CB 0.998 31.297 30.300 -0.002 0.000 1.223 217 R HN 0.014 nan 8.270 nan 0.000 0.466 218 L N 1.207 122.431 121.223 0.002 0.000 2.476 218 L HA 0.347 4.687 4.340 -0.000 0.000 0.264 218 L C 1.110 177.982 176.870 0.005 0.000 1.224 218 L CA 0.762 55.605 54.840 0.004 0.000 0.821 218 L CB 0.673 42.734 42.059 0.003 0.000 1.101 218 L HN 0.940 nan 8.230 nan 0.000 0.488 219 G N -0.361 108.443 108.800 0.007 0.000 2.537 219 G HA2 0.535 4.495 3.960 -0.000 0.000 0.273 219 G HA3 0.535 4.495 3.960 -0.000 0.000 0.273 219 G C -0.582 174.321 174.900 0.005 0.000 1.189 219 G CA 0.178 45.282 45.100 0.007 0.000 0.881 219 G HN 0.794 nan 8.290 nan 0.000 0.535 220 E N -0.979 119.224 120.200 0.005 0.000 2.221 220 E HA 0.644 4.994 4.350 -0.000 0.000 0.268 220 E C 1.174 177.778 176.600 0.006 0.000 0.933 220 E CA -0.128 56.274 56.400 0.004 0.000 0.809 220 E CB 1.446 31.148 29.700 0.003 0.000 1.190 220 E HN 1.222 nan 8.360 nan 0.000 0.406 221 A N 0.197 123.020 122.820 0.005 0.000 1.958 221 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 221 A C 2.113 179.702 177.584 0.008 0.000 1.178 221 A CA 2.528 54.568 52.037 0.004 0.000 0.642 221 A CB -0.322 18.677 19.000 -0.001 0.000 0.816 221 A HN 0.664 nan 8.150 nan 0.000 0.453 222 Q N -0.026 119.781 119.800 0.010 0.000 2.224 222 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 222 Q C 1.333 177.346 176.000 0.022 0.000 0.970 222 Q CA 1.742 57.555 55.803 0.017 0.000 0.865 222 Q CB -0.293 28.453 28.738 0.014 0.000 0.922 222 Q HN 0.667 nan 8.270 nan 0.000 0.445 223 D N -0.192 120.217 120.400 0.015 0.000 2.116 223 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 223 D C 1.615 177.934 176.300 0.032 0.000 0.998 223 D CA 1.152 55.161 54.000 0.016 0.000 0.836 223 D CB -0.079 40.727 40.800 0.010 0.000 0.951 223 D HN 0.291 nan 8.370 nan 0.000 0.449 224 I N 1.168 121.757 120.570 0.032 0.000 2.252 224 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 224 I C 2.523 178.679 176.117 0.064 0.000 1.102 224 I CA 0.556 61.881 61.300 0.043 0.000 1.385 224 I CB -1.458 36.557 38.000 0.025 0.000 1.064 224 I HN -0.123 nan 8.210 nan 0.000 0.414 225 A N 1.151 124.003 122.820 0.055 0.000 1.933 225 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 225 A C 2.097 179.778 177.584 0.163 0.000 1.175 225 A CA 1.629 53.718 52.037 0.087 0.000 0.628 225 A CB -0.632 18.401 19.000 0.054 0.000 0.814 225 A HN 0.407 nan 8.150 nan 0.000 0.444 226 N N 0.585 119.352 118.700 0.111 0.000 2.142 226 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 226 N C 1.919 177.523 175.510 0.157 0.000 1.023 226 N CA 1.598 54.711 53.050 0.105 0.000 0.852 226 N CB -0.642 37.864 38.487 0.032 0.000 0.998 226 N HN 0.452 nan 8.380 nan 0.000 0.424 227 A N 0.991 123.898 122.820 0.146 0.000 1.902 227 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 227 A C 2.343 180.088 177.584 0.269 0.000 1.181 227 A CA 2.053 54.212 52.037 0.202 0.000 0.623 227 A CB -0.878 18.207 19.000 0.142 0.000 0.818 227 A HN 0.323 nan 8.150 nan 0.000 0.443 228 A N -0.719 122.247 122.820 0.243 0.000 1.930 228 A HA 0.023 4.342 4.320 -0.000 0.000 0.217 228 A C 2.127 179.953 177.584 0.403 0.000 1.175 228 A CA 1.645 53.869 52.037 0.312 0.000 0.627 228 A CB -0.542 18.627 19.000 0.283 0.000 0.815 228 A HN 0.698 nan 8.150 nan 0.000 0.443 229 L N -1.399 120.057 121.223 0.389 0.000 2.027 229 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 229 L C 2.179 179.127 176.870 0.131 0.000 1.074 229 L CA 2.266 57.197 54.840 0.152 0.000 0.745 229 L CB -0.788 41.367 42.059 0.160 0.000 0.898 229 L HN 0.421 nan 8.230 nan 0.000 0.433 230 F N 0.239 120.259 119.950 0.117 0.000 2.065 230 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 230 F C 2.034 177.877 175.800 0.071 0.000 1.112 230 F CA 2.135 60.232 58.000 0.161 0.000 1.212 230 F CB -0.648 38.458 39.000 0.177 0.000 0.975 230 F HN 0.064 nan 8.300 nan 0.000 0.476 231 L N -0.744 120.393 121.223 -0.143 0.000 2.362 231 L HA -0.219 4.121 4.340 -0.000 0.000 0.219 231 L C 1.854 178.604 176.870 -0.200 0.000 1.134 231 L CA 0.731 55.402 54.840 -0.282 0.000 0.807 231 L CB -0.627 41.407 42.059 -0.042 0.000 0.927 231 L HN 0.309 nan 8.230 nan 0.000 0.447 232 C N -1.088 118.128 119.300 -0.140 0.000 2.906 232 C HA 0.166 4.626 4.460 -0.000 0.000 0.274 232 C C 1.528 176.385 174.990 -0.221 0.000 1.257 232 C CA -0.512 58.413 59.018 -0.156 0.000 1.695 232 C CB -0.949 26.715 27.740 -0.128 0.000 1.958 232 C HN 0.494 nan 8.230 nan 0.000 0.619 233 S N 0.676 116.238 115.700 -0.230 0.000 2.690 233 S HA 0.450 4.920 4.470 -0.000 0.000 0.291 233 S C -1.973 172.502 174.600 -0.209 0.000 1.138 233 S CA -0.862 57.216 58.200 -0.204 0.000 1.013 233 S CB 1.192 64.301 63.200 -0.152 0.000 1.053 233 S HN -0.088 nan 8.310 nan 0.000 0.539 234 P HA -0.116 nan 4.420 nan 0.000 0.218 234 P C 1.324 178.495 177.300 -0.214 0.000 1.146 234 P CA 1.937 64.937 63.100 -0.166 0.000 0.820 234 P CB -0.250 31.365 31.700 -0.142 0.000 0.778 235 A N -0.769 121.860 122.820 -0.317 0.000 2.172 235 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 235 A C 1.813 179.257 177.584 -0.234 0.000 1.154 235 A CA 1.535 53.365 52.037 -0.345 0.000 0.701 235 A CB -0.896 17.707 19.000 -0.662 0.000 0.789 235 A HN 0.226 nan 8.150 nan 0.000 0.465 236 A N -1.260 121.336 122.820 -0.374 0.000 2.676 236 A HA 0.653 4.973 4.320 -0.000 0.000 0.297 236 A C 1.549 179.022 177.584 -0.185 0.000 1.132 236 A CA 0.718 52.511 52.037 -0.407 0.000 0.972 236 A CB -0.518 17.995 19.000 -0.812 0.000 1.197 236 A HN 0.805 nan 8.150 nan 0.000 0.524 237 A N -0.925 121.837 122.820 -0.097 0.000 2.032 237 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 237 A C 1.365 179.014 177.584 0.108 0.000 1.165 237 A CA 1.501 53.528 52.037 -0.018 0.000 0.645 237 A CB -0.461 18.529 19.000 -0.016 0.000 0.807 237 A HN 0.820 nan 8.150 nan 0.000 0.453 238 W N -0.297 120.939 121.300 -0.108 0.000 2.926 238 W HA 0.482 5.142 4.660 -0.000 0.000 0.419 238 W C -0.575 175.895 176.519 -0.082 0.000 0.993 238 W CA -0.951 56.343 57.345 -0.084 0.000 2.025 238 W CB 0.119 29.543 29.460 -0.059 0.000 1.152 238 W HN 0.029 nan 8.180 nan 0.000 0.659 239 I N 2.009 122.504 120.570 -0.124 0.000 2.330 239 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 239 I C 0.379 176.374 176.117 -0.204 0.000 1.001 239 I CA -0.428 60.753 61.300 -0.198 0.000 1.193 239 I CB 1.384 39.298 38.000 -0.142 0.000 1.345 239 I HN -0.286 nan 8.210 nan 0.000 0.461 240 S N 3.349 118.903 115.700 -0.244 0.000 2.579 240 S HA 0.677 5.147 4.470 -0.000 0.000 0.272 240 S C 0.464 174.950 174.600 -0.189 0.000 1.141 240 S CA 0.245 58.325 58.200 -0.201 0.000 0.843 240 S CB 1.739 64.804 63.200 -0.225 0.000 1.122 240 S HN 1.055 nan 8.310 nan 0.000 0.468 241 G N 1.879 110.600 108.800 -0.132 0.000 2.166 241 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.260 241 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.260 241 G C -0.100 174.775 174.900 -0.042 0.000 0.986 241 G CA 0.573 45.623 45.100 -0.082 0.000 0.683 241 G HN 0.630 nan 8.290 nan 0.000 0.527 242 Q N -0.693 119.081 119.800 -0.044 0.000 2.221 242 Q HA 0.658 4.998 4.340 -0.000 0.000 0.242 242 Q C 0.088 176.094 176.000 0.011 0.000 0.940 242 Q CA -0.628 55.168 55.803 -0.012 0.000 0.896 242 Q CB 2.102 30.834 28.738 -0.009 0.000 1.226 242 Q HN 0.343 nan 8.270 nan 0.000 0.463 243 V N 2.625 122.553 119.914 0.024 0.000 2.349 243 V HA 0.202 4.322 4.120 -0.000 0.000 0.284 243 V C -0.666 175.450 176.094 0.037 0.000 1.014 243 V CA -0.790 61.527 62.300 0.029 0.000 0.826 243 V CB 1.337 33.176 31.823 0.027 0.000 1.009 243 V HN 0.515 nan 8.190 nan 0.000 0.431 244 L N 5.132 126.384 121.223 0.049 0.000 2.260 244 L HA 0.529 4.869 4.340 -0.000 0.000 0.289 244 L C 0.557 177.455 176.870 0.047 0.000 1.057 244 L CA 0.778 55.655 54.840 0.060 0.000 0.811 244 L CB 1.268 43.385 42.059 0.097 0.000 1.184 244 L HN 0.657 nan 8.230 nan 0.000 0.429 245 T N 5.003 119.579 114.554 0.037 0.000 2.749 245 T HA 0.382 4.732 4.350 -0.000 0.000 0.295 245 T C -0.198 174.520 174.700 0.029 0.000 0.936 245 T CA -0.233 61.884 62.100 0.029 0.000 1.060 245 T CB 0.569 69.451 68.868 0.022 0.000 0.904 245 T HN 0.352 nan 8.240 nan 0.000 0.500 246 V N 4.418 124.350 119.914 0.029 0.000 2.275 246 V HA 0.396 4.516 4.120 -0.000 0.000 0.272 246 V C 0.653 176.760 176.094 0.023 0.000 1.028 246 V CA -0.525 61.790 62.300 0.026 0.000 0.810 246 V CB 0.737 32.578 31.823 0.031 0.000 1.043 246 V HN 1.065 nan 8.190 nan 0.000 0.453 247 S N 1.364 117.076 115.700 0.020 0.000 2.998 247 S HA 0.328 4.798 4.470 -0.000 0.000 0.256 247 S C 1.185 175.798 174.600 0.020 0.000 0.970 247 S CA 0.355 58.568 58.200 0.022 0.000 1.238 247 S CB 0.653 63.867 63.200 0.023 0.000 1.170 247 S HN 1.616 nan 8.310 nan 0.000 0.663 248 G N 0.951 109.760 108.800 0.015 0.000 2.203 248 G HA2 0.095 4.055 3.960 -0.000 0.000 0.263 248 G HA3 0.095 4.055 3.960 -0.000 0.000 0.263 248 G C 1.303 176.212 174.900 0.016 0.000 1.012 248 G CA 0.734 45.842 45.100 0.012 0.000 0.749 248 G HN 2.027 nan 8.290 nan 0.000 0.512 249 G N -2.870 105.940 108.800 0.017 0.000 2.213 249 G HA2 0.280 4.240 3.960 -0.000 0.000 0.236 249 G HA3 0.280 4.240 3.960 -0.000 0.000 0.236 249 G C 1.392 176.307 174.900 0.025 0.000 0.991 249 G CA 0.913 46.024 45.100 0.018 0.000 0.629 249 G HN 2.334 nan 8.290 nan 0.000 0.517 250 G N -1.518 107.301 108.800 0.032 0.000 2.933 250 G HA2 0.806 4.766 3.960 -0.000 0.000 0.203 250 G HA3 0.806 4.766 3.960 -0.000 0.000 0.203 250 G C -0.497 174.427 174.900 0.041 0.000 1.170 250 G CA 0.738 45.863 45.100 0.041 0.000 0.880 250 G HN 1.631 nan 8.290 nan 0.000 0.573 251 V N -2.470 117.480 119.914 0.061 0.000 2.864 251 V HA 0.811 4.931 4.120 -0.000 0.000 0.314 251 V C -1.061 175.080 176.094 0.079 0.000 1.073 251 V CA -0.980 61.353 62.300 0.056 0.000 0.956 251 V CB 1.758 33.602 31.823 0.035 0.000 1.023 251 V HN 0.498 nan 8.190 nan 0.000 0.435 252 Q N 1.746 121.581 119.800 0.059 0.000 2.788 252 Q HA 0.499 4.839 4.340 -0.000 0.000 0.285 252 Q C -0.456 175.574 176.000 0.051 0.000 1.063 252 Q CA 0.063 55.898 55.803 0.053 0.000 0.958 252 Q CB 0.954 29.713 28.738 0.034 0.000 1.211 252 Q HN 0.893 nan 8.270 nan 0.000 0.478 253 E N 0.000 120.243 120.200 0.072 0.000 2.725 253 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 253 E CA 0.000 56.437 56.400 0.062 0.000 0.976 253 E CB 0.000 29.739 29.700 0.064 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440