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 2vaw_1_A DATA FIRST_RESID 2 DATA SEQUENCE FELVDNIAQT AVIKVIGVGG GGGNAVNHMA KNNVEGVEFI CANTDAQALK DATA SEQUENCE NIAARTVLQL GPGVTKGLGA GANPEVGRQA ALEDRERISE VLEGADMVFI DATA SEQUENCE TTGMGGGTGT GAAPIIAEVA KEMGILTVAV VTRPFPFEGR KRMQIADEGI DATA SEQUENCE RALAESVDSL ITIPNEKLLT ILGKDASLLA AFAKADDVLA GAVRGISDII DATA SEQUENCE KRPGMINVDF ADVKTVMSEM GMAMMGTGCA SGPNRAREAT EAAIRNPLLE DATA SEQUENCE DVNLQGARGI LVNITAGPDL SLGEYSDVGN IIEQFASEHA TVKVGTVIDA DATA SEQUENCE DMRDELHVTV VATGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.796 175.800 -0.006 0.000 0.967 2 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 2 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 3 E N 2.068 122.081 120.200 -0.311 0.000 2.070 3 E HA -0.188 4.164 4.350 0.002 0.000 0.197 3 E C 0.507 177.023 176.600 -0.139 0.000 1.004 3 E CA 1.166 57.306 56.400 -0.434 0.000 0.805 3 E CB -0.470 28.889 29.700 -0.568 0.000 0.744 3 E HN 0.205 nan 8.360 nan 0.000 0.451 4 L N 2.353 123.535 121.223 -0.069 0.000 2.485 4 L HA 0.118 4.459 4.340 0.002 0.000 0.279 4 L C -0.033 176.842 176.870 0.009 0.000 1.124 4 L CA 0.170 54.994 54.840 -0.027 0.000 0.888 4 L CB 0.612 42.662 42.059 -0.016 0.000 1.217 4 L HN -0.129 nan 8.230 nan 0.000 0.464 5 V N 5.530 125.449 119.914 0.008 0.000 2.997 5 V HA 0.328 4.449 4.120 0.002 0.000 0.311 5 V C 0.249 176.363 176.094 0.032 0.000 1.066 5 V CA -0.695 61.623 62.300 0.029 0.000 1.039 5 V CB 1.705 33.545 31.823 0.027 0.000 1.081 5 V HN 0.941 nan 8.190 nan 0.000 0.467 6 D N 2.928 123.358 120.400 0.051 0.000 2.398 6 D HA -0.007 4.634 4.640 0.002 0.000 0.247 6 D C 0.976 177.308 176.300 0.054 0.000 1.227 6 D CA 0.296 54.333 54.000 0.061 0.000 0.980 6 D CB 0.450 41.308 40.800 0.097 0.000 1.106 6 D HN 0.692 nan 8.370 nan 0.000 0.493 7 N N -0.220 118.516 118.700 0.059 0.000 2.021 7 N HA -0.224 4.517 4.740 0.002 0.000 0.198 7 N C 1.193 176.717 175.510 0.023 0.000 1.041 7 N CA 1.785 54.860 53.050 0.042 0.000 0.862 7 N CB -0.200 38.320 38.487 0.054 0.000 1.048 7 N HN 0.609 nan 8.380 nan 0.000 0.427 8 I N -2.656 117.932 120.570 0.030 0.000 2.998 8 I HA 0.502 4.673 4.170 0.002 0.000 0.338 8 I C 0.631 176.715 176.117 -0.056 0.000 1.413 8 I CA -0.852 60.419 61.300 -0.048 0.000 0.880 8 I CB 0.627 38.544 38.000 -0.139 0.000 2.051 8 I HN 0.016 nan 8.210 nan 0.000 0.561 9 A N 2.723 125.555 122.820 0.020 0.000 3.282 9 A HA -0.176 4.145 4.320 0.002 0.000 0.169 9 A C 1.863 179.451 177.584 0.007 0.000 0.727 9 A CA 1.724 53.793 52.037 0.053 0.000 1.213 9 A CB -0.760 18.271 19.000 0.052 0.000 0.810 9 A HN 0.704 nan 8.150 nan 0.000 0.513 10 Q N -0.748 119.060 119.800 0.012 0.000 2.242 10 Q HA -0.218 4.124 4.340 0.002 0.000 0.211 10 Q C 2.053 178.031 176.000 -0.037 0.000 0.992 10 Q CA 2.268 58.071 55.803 -0.001 0.000 0.889 10 Q CB -0.857 27.881 28.738 0.001 0.000 0.913 10 Q HN 0.958 nan 8.270 nan 0.000 0.422 11 T N -0.983 113.538 114.554 -0.056 0.000 2.929 11 T HA 0.057 4.409 4.350 0.002 0.000 0.271 11 T C 1.007 175.628 174.700 -0.132 0.000 1.085 11 T CA 0.313 62.366 62.100 -0.079 0.000 1.125 11 T CB -0.394 68.431 68.868 -0.072 0.000 0.874 11 T HN 0.351 nan 8.240 nan 0.000 0.494 12 A N 1.819 124.513 122.820 -0.210 0.000 2.592 12 A HA 0.327 4.648 4.320 0.002 0.000 0.250 12 A C 0.449 177.897 177.584 -0.226 0.000 1.017 12 A CA -0.220 51.602 52.037 -0.358 0.000 0.794 12 A CB -0.412 18.223 19.000 -0.609 0.000 0.917 12 A HN 0.467 nan 8.150 nan 0.000 0.515 13 V N 5.505 125.293 119.914 -0.210 0.000 2.370 13 V HA 0.160 4.281 4.120 0.002 0.000 0.257 13 V C 0.307 176.336 176.094 -0.108 0.000 1.064 13 V CA 0.299 62.521 62.300 -0.130 0.000 0.975 13 V CB -0.422 31.338 31.823 -0.105 0.000 1.067 13 V HN 0.590 nan 8.190 nan 0.000 0.485 14 I N 5.486 126.015 120.570 -0.067 0.000 2.321 14 I HA 0.411 4.582 4.170 0.002 0.000 0.291 14 I C 0.330 176.443 176.117 -0.006 0.000 0.998 14 I CA -0.304 60.995 61.300 -0.002 0.000 1.227 14 I CB 1.021 39.073 38.000 0.087 0.000 1.368 14 I HN 0.484 nan 8.210 nan 0.000 0.466 15 K N 5.050 125.462 120.400 0.020 0.000 2.156 15 K HA 0.756 5.077 4.320 0.002 0.000 0.254 15 K C -1.157 175.508 176.600 0.109 0.000 0.950 15 K CA -0.785 55.509 56.287 0.013 0.000 0.849 15 K CB 2.595 35.101 32.500 0.010 0.000 1.100 15 K HN 0.280 nan 8.250 nan 0.000 0.434 16 V N 3.788 123.745 119.914 0.071 0.000 2.482 16 V HA 0.387 4.508 4.120 0.002 0.000 0.295 16 V C -0.745 175.457 176.094 0.180 0.000 1.026 16 V CA -0.813 61.593 62.300 0.177 0.000 0.856 16 V CB 1.441 33.324 31.823 0.100 0.000 1.001 16 V HN 0.710 nan 8.190 nan 0.000 0.424 17 I N 3.553 124.227 120.570 0.173 0.000 2.406 17 I HA 0.841 5.012 4.170 0.002 0.000 0.290 17 I C 0.419 176.613 176.117 0.128 0.000 0.999 17 I CA -0.296 61.087 61.300 0.138 0.000 1.124 17 I CB 1.551 39.610 38.000 0.098 0.000 1.289 17 I HN 0.730 nan 8.210 nan 0.000 0.441 18 G N 7.349 116.218 108.800 0.115 0.000 2.347 18 G HA2 0.525 4.486 3.960 0.002 0.000 0.314 18 G HA3 0.525 4.486 3.960 0.002 0.000 0.314 18 G C -0.837 174.103 174.900 0.067 0.000 1.126 18 G CA -0.337 44.817 45.100 0.091 0.000 0.929 18 G HN 0.452 nan 8.290 nan 0.000 0.441 19 V N 2.711 122.660 119.914 0.059 0.000 2.439 19 V HA 0.833 4.955 4.120 0.002 0.000 0.282 19 V C 1.079 177.194 176.094 0.035 0.000 1.039 19 V CA 0.808 63.135 62.300 0.044 0.000 0.913 19 V CB 0.354 32.201 31.823 0.041 0.000 0.983 19 V HN 1.586 nan 8.190 nan 0.000 0.460 20 G N 4.092 112.908 108.800 0.027 0.000 2.725 20 G HA2 0.045 4.006 3.960 0.002 0.000 0.220 20 G HA3 0.045 4.006 3.960 0.002 0.000 0.220 20 G C 0.713 175.621 174.900 0.014 0.000 1.357 20 G CA 0.034 45.145 45.100 0.018 0.000 0.866 20 G HN 1.222 nan 8.290 nan 0.000 0.548 21 G N -0.292 108.509 108.800 0.002 0.000 2.575 21 G HA2 0.270 4.231 3.960 0.002 0.000 0.215 21 G HA3 0.270 4.231 3.960 0.002 0.000 0.215 21 G C 2.137 177.032 174.900 -0.008 0.000 1.262 21 G CA 2.421 47.515 45.100 -0.011 0.000 0.807 21 G HN 2.081 nan 8.290 nan 0.000 0.567 22 G N 0.915 109.709 108.800 -0.011 0.000 2.556 22 G HA2 -0.107 3.854 3.960 0.002 0.000 0.220 22 G HA3 -0.107 3.854 3.960 0.002 0.000 0.220 22 G C 1.817 176.740 174.900 0.038 0.000 1.156 22 G CA 1.699 46.805 45.100 0.010 0.000 0.766 22 G HN 0.740 nan 8.290 nan 0.000 0.583 23 G N 0.832 109.657 108.800 0.041 0.000 2.459 23 G HA2 0.003 3.964 3.960 0.002 0.000 0.217 23 G HA3 0.003 3.964 3.960 0.002 0.000 0.217 23 G C 1.863 176.792 174.900 0.049 0.000 1.183 23 G CA 1.473 46.605 45.100 0.053 0.000 0.776 23 G HN 0.706 nan 8.290 nan 0.000 0.552 24 G N 0.638 109.459 108.800 0.034 0.000 2.476 24 G HA2 -0.312 3.649 3.960 0.002 0.000 0.218 24 G HA3 -0.312 3.649 3.960 0.002 0.000 0.218 24 G C 1.684 176.595 174.900 0.019 0.000 1.164 24 G CA 1.231 46.346 45.100 0.026 0.000 0.768 24 G HN 0.568 nan 8.290 nan 0.000 0.560 25 N N 0.719 119.429 118.700 0.017 0.000 2.043 25 N HA -0.127 4.614 4.740 0.002 0.000 0.193 25 N C 2.663 178.203 175.510 0.051 0.000 1.037 25 N CA 0.970 54.030 53.050 0.018 0.000 0.851 25 N CB -0.200 38.291 38.487 0.006 0.000 1.027 25 N HN 0.363 nan 8.380 nan 0.000 0.422 26 A N 0.987 123.851 122.820 0.073 0.000 1.883 26 A HA -0.135 4.186 4.320 0.002 0.000 0.217 26 A C 2.471 180.105 177.584 0.084 0.000 1.186 26 A CA 1.370 53.476 52.037 0.115 0.000 0.624 26 A CB -0.982 18.082 19.000 0.108 0.000 0.822 26 A HN 0.128 nan 8.150 nan 0.000 0.444 27 V N 1.158 121.098 119.914 0.043 0.000 2.233 27 V HA -0.304 3.817 4.120 0.002 0.000 0.247 27 V C 2.264 178.252 176.094 -0.177 0.000 1.050 27 V CA 2.267 64.558 62.300 -0.014 0.000 1.010 27 V CB -0.969 30.886 31.823 0.054 0.000 0.637 27 V HN 0.597 nan 8.190 nan 0.000 0.444 28 N N -0.754 117.883 118.700 -0.106 0.000 2.334 28 N HA -0.229 4.512 4.740 0.002 0.000 0.187 28 N C 1.739 177.182 175.510 -0.112 0.000 1.016 28 N CA 1.733 54.700 53.050 -0.139 0.000 0.879 28 N CB -0.546 37.906 38.487 -0.058 0.000 0.965 28 N HN 0.762 nan 8.380 nan 0.000 0.438 29 H N 0.532 119.512 119.070 -0.151 0.000 2.299 29 H HA 0.025 4.582 4.556 0.001 0.000 0.302 29 H C 2.102 177.330 175.328 -0.167 0.000 1.078 29 H CA 1.068 57.049 56.048 -0.112 0.000 1.323 29 H CB 0.124 29.855 29.762 -0.051 0.000 1.381 29 H HN 0.075 nan 8.280 nan 0.000 0.498 30 M N 0.767 120.148 119.600 -0.365 0.000 2.082 30 M HA -0.215 4.266 4.480 0.002 0.000 0.258 30 M C 2.828 178.789 176.300 -0.566 0.000 1.069 30 M CA 1.611 56.641 55.300 -0.450 0.000 1.102 30 M CB -0.324 32.141 32.600 -0.224 0.000 1.336 30 M HN 0.439 nan 8.290 nan 0.000 0.404 31 A N 1.543 123.750 122.820 -1.022 0.000 1.842 31 A HA -0.215 4.106 4.320 0.002 0.000 0.217 31 A C 1.534 178.942 177.584 -0.293 0.000 1.206 31 A CA 2.104 53.609 52.037 -0.886 0.000 0.630 31 A CB -1.050 17.520 19.000 -0.717 0.000 0.839 31 A HN 0.632 nan 8.150 nan 0.000 0.447 32 K N 0.347 120.623 120.400 -0.207 0.000 3.256 32 K HA 0.182 4.503 4.320 0.002 0.000 0.285 32 K C -0.484 176.080 176.600 -0.060 0.000 1.086 32 K CA 0.444 56.682 56.287 -0.082 0.000 1.125 32 K CB -0.571 31.908 32.500 -0.034 0.000 1.292 32 K HN 0.415 nan 8.250 nan 0.000 0.312 33 N N 0.505 119.154 118.700 -0.085 0.000 3.575 33 N HA 0.065 4.806 4.740 0.002 0.000 0.343 33 N C -1.560 173.929 175.510 -0.034 0.000 1.574 33 N CA -0.822 52.183 53.050 -0.076 0.000 0.832 33 N CB 0.648 39.008 38.487 -0.211 0.000 2.151 33 N HN 0.330 nan 8.380 nan 0.000 0.552 34 N N 0.472 119.150 118.700 -0.036 0.000 3.271 34 N HA 0.337 5.079 4.740 0.002 0.000 0.303 34 N C -1.568 173.946 175.510 0.007 0.000 1.415 34 N CA 0.034 53.080 53.050 -0.006 0.000 1.159 34 N CB 0.147 38.628 38.487 -0.010 0.000 1.432 34 N HN 0.068 nan 8.380 nan 0.000 0.521 35 V N 1.877 121.828 119.914 0.061 0.000 2.380 35 V HA 0.294 4.415 4.120 0.002 0.000 0.272 35 V C -0.786 175.397 176.094 0.148 0.000 1.011 35 V CA -0.629 61.740 62.300 0.115 0.000 0.826 35 V CB 1.133 33.099 31.823 0.237 0.000 1.040 35 V HN 0.359 nan 8.190 nan 0.000 0.441 36 E N 1.591 121.817 120.200 0.043 0.000 2.264 36 E HA 0.821 5.172 4.350 0.002 0.000 0.260 36 E C 1.048 177.621 176.600 -0.046 0.000 0.961 36 E CA 0.167 56.574 56.400 0.011 0.000 0.834 36 E CB 1.674 31.385 29.700 0.019 0.000 1.230 36 E HN 0.641 nan 8.360 nan 0.000 0.412 37 G N -0.690 108.074 108.800 -0.060 0.000 2.195 37 G HA2 -0.236 3.725 3.960 0.002 0.000 0.246 37 G HA3 -0.236 3.725 3.960 0.002 0.000 0.246 37 G C 0.113 174.943 174.900 -0.116 0.000 0.984 37 G CA 0.247 45.307 45.100 -0.067 0.000 0.633 37 G HN 0.836 nan 8.290 nan 0.000 0.525 38 V N -2.241 117.539 119.914 -0.224 0.000 2.769 38 V HA 0.888 5.009 4.120 0.002 0.000 0.312 38 V C -0.325 175.480 176.094 -0.483 0.000 1.058 38 V CA -1.182 60.912 62.300 -0.343 0.000 0.952 38 V CB 1.959 33.501 31.823 -0.469 0.000 1.019 38 V HN 0.268 nan 8.190 nan 0.000 0.445 39 E N 3.001 122.987 120.200 -0.358 0.000 2.113 39 E HA 0.483 4.835 4.350 0.002 0.000 0.273 39 E C -1.337 175.112 176.600 -0.252 0.000 0.924 39 E CA -0.251 56.004 56.400 -0.242 0.000 0.764 39 E CB 1.525 31.169 29.700 -0.093 0.000 1.104 39 E HN 0.661 nan 8.360 nan 0.000 0.406 40 F N 2.676 122.640 119.950 0.024 0.000 2.380 40 F HA 0.490 5.019 4.527 0.003 0.000 0.325 40 F C 0.599 176.416 175.800 0.028 0.000 1.136 40 F CA -0.481 57.535 58.000 0.026 0.000 1.171 40 F CB 0.739 39.748 39.000 0.014 0.000 1.230 40 F HN 0.235 nan 8.300 nan 0.000 0.554 41 I N 0.936 121.655 120.570 0.248 0.000 2.743 41 I HA 0.238 4.409 4.170 0.002 0.000 0.292 41 I C -1.580 174.609 176.117 0.118 0.000 1.343 41 I CA -0.393 60.993 61.300 0.143 0.000 1.038 41 I CB 2.001 40.060 38.000 0.099 0.000 1.311 41 I HN 0.445 nan 8.210 nan 0.000 0.426 42 C N 4.401 123.751 119.300 0.083 0.000 2.351 42 C HA 0.875 5.336 4.460 0.002 0.000 0.326 42 C C 0.352 175.371 174.990 0.048 0.000 1.272 42 C CA -0.346 58.709 59.018 0.061 0.000 1.650 42 C CB 0.917 28.683 27.740 0.043 0.000 2.257 42 C HN 0.817 nan 8.230 nan 0.000 0.505 43 A N 4.272 127.119 122.820 0.045 0.000 2.340 43 A HA 0.738 5.060 4.320 0.002 0.000 0.297 43 A C -0.711 176.890 177.584 0.029 0.000 1.195 43 A CA -0.361 51.697 52.037 0.035 0.000 0.769 43 A CB 0.542 19.564 19.000 0.037 0.000 1.163 43 A HN 0.959 nan 8.150 nan 0.000 0.472 44 N N 0.580 119.293 118.700 0.022 0.000 2.284 44 N HA 0.415 5.156 4.740 0.002 0.000 0.289 44 N C 0.941 176.460 175.510 0.014 0.000 1.179 44 N CA -0.044 53.016 53.050 0.017 0.000 0.774 44 N CB 1.703 40.198 38.487 0.014 0.000 1.548 44 N HN 0.422 nan 8.380 nan 0.000 0.473 45 T N -2.384 112.177 114.554 0.011 0.000 3.067 45 T HA -0.016 4.335 4.350 0.002 0.000 0.257 45 T C 0.475 175.180 174.700 0.007 0.000 1.105 45 T CA 0.388 62.493 62.100 0.009 0.000 1.104 45 T CB -0.068 68.805 68.868 0.009 0.000 0.925 45 T HN 0.351 nan 8.240 nan 0.000 0.498 46 D N 1.734 122.138 120.400 0.006 0.000 2.551 46 D HA 0.481 5.122 4.640 0.002 0.000 0.223 46 D C 1.532 177.834 176.300 0.004 0.000 1.144 46 D CA -0.065 53.937 54.000 0.003 0.000 1.025 46 D CB 0.288 41.089 40.800 0.001 0.000 1.085 46 D HN 0.260 nan 8.370 nan 0.000 0.506 47 A N 3.140 125.963 122.820 0.005 0.000 1.985 47 A HA -0.343 3.979 4.320 0.002 0.000 0.223 47 A C 2.002 179.588 177.584 0.004 0.000 1.189 47 A CA 2.093 54.133 52.037 0.005 0.000 0.658 47 A CB -0.482 18.521 19.000 0.005 0.000 0.820 47 A HN 0.535 nan 8.150 nan 0.000 0.464 48 Q N -0.452 119.349 119.800 0.002 0.000 2.014 48 Q HA -0.109 4.232 4.340 0.002 0.000 0.207 48 Q C 2.210 178.209 176.000 -0.001 0.000 0.993 48 Q CA 2.698 58.501 55.803 -0.000 0.000 0.850 48 Q CB -0.823 27.914 28.738 -0.002 0.000 0.916 48 Q HN 0.622 nan 8.270 nan 0.000 0.417 49 A N 0.412 123.231 122.820 -0.002 0.000 1.927 49 A HA -0.219 4.103 4.320 0.002 0.000 0.220 49 A C 2.072 179.656 177.584 -0.000 0.000 1.185 49 A CA 1.885 53.920 52.037 -0.003 0.000 0.639 49 A CB -1.146 17.852 19.000 -0.004 0.000 0.820 49 A HN 0.511 nan 8.150 nan 0.000 0.451 50 L N -0.800 120.425 121.223 0.004 0.000 2.549 50 L HA -0.101 4.241 4.340 0.002 0.000 0.230 50 L C 0.336 177.209 176.870 0.006 0.000 1.162 50 L CA 0.544 55.388 54.840 0.007 0.000 0.834 50 L CB -0.575 41.491 42.059 0.011 0.000 0.947 50 L HN 0.310 nan 8.230 nan 0.000 0.452 51 K N 1.398 121.800 120.400 0.003 0.000 2.339 51 K HA 0.142 4.463 4.320 0.002 0.000 0.286 51 K C -0.202 176.399 176.600 0.000 0.000 1.050 51 K CA -0.190 56.098 56.287 0.002 0.000 0.956 51 K CB 0.214 32.714 32.500 0.001 0.000 0.990 51 K HN 0.134 nan 8.250 nan 0.000 0.475 52 N N 2.285 120.986 118.700 0.002 0.000 2.537 52 N HA -0.202 4.540 4.740 0.002 0.000 0.286 52 N C -1.044 174.464 175.510 -0.003 0.000 1.245 52 N CA 0.275 53.325 53.050 -0.000 0.000 0.704 52 N CB -1.052 37.434 38.487 -0.002 0.000 0.910 52 N HN 0.542 nan 8.380 nan 0.000 0.542 53 I N -3.095 117.473 120.570 -0.002 0.000 2.913 53 I HA 0.707 4.878 4.170 0.002 0.000 0.302 53 I C 0.981 177.090 176.117 -0.012 0.000 1.246 53 I CA -0.991 60.303 61.300 -0.009 0.000 1.010 53 I CB 1.733 39.729 38.000 -0.006 0.000 1.259 53 I HN 0.116 nan 8.210 nan 0.000 0.434 54 A N 4.079 126.881 122.820 -0.031 0.000 1.862 54 A HA -0.007 4.314 4.320 0.002 0.000 0.217 54 A C 1.628 179.201 177.584 -0.019 0.000 1.251 54 A CA 1.893 53.903 52.037 -0.045 0.000 0.673 54 A CB -1.330 17.605 19.000 -0.108 0.000 0.843 54 A HN 1.558 nan 8.150 nan 0.000 0.458 55 A N -0.571 122.233 122.820 -0.028 0.000 2.608 55 A HA 0.054 4.375 4.320 0.002 0.000 0.246 55 A C 0.981 178.607 177.584 0.069 0.000 0.998 55 A CA 0.631 52.708 52.037 0.067 0.000 0.796 55 A CB -0.240 18.819 19.000 0.098 0.000 0.895 55 A HN 0.521 nan 8.150 nan 0.000 0.508 56 R N 1.144 121.699 120.500 0.091 0.000 2.363 56 R HA 0.078 4.419 4.340 0.002 0.000 0.236 56 R C -0.517 175.817 176.300 0.057 0.000 0.966 56 R CA 0.518 56.655 56.100 0.062 0.000 1.100 56 R CB 0.033 30.369 30.300 0.059 0.000 1.125 56 R HN 0.704 nan 8.270 nan 0.000 0.514 57 T N 0.640 115.236 114.554 0.069 0.000 2.937 57 T HA 0.372 4.724 4.350 0.002 0.000 0.297 57 T C -0.602 174.132 174.700 0.056 0.000 0.991 57 T CA -0.713 61.421 62.100 0.057 0.000 0.990 57 T CB 2.036 70.939 68.868 0.060 0.000 0.991 57 T HN -0.001 nan 8.240 nan 0.000 0.440 58 V N 1.126 121.065 119.914 0.041 0.000 2.962 58 V HA 0.959 5.080 4.120 0.002 0.000 0.313 58 V C -1.555 174.558 176.094 0.031 0.000 1.099 58 V CA -1.236 61.087 62.300 0.037 0.000 0.971 58 V CB 2.178 34.019 31.823 0.029 0.000 1.028 58 V HN 0.693 nan 8.190 nan 0.000 0.430 59 L N 2.265 123.505 121.223 0.030 0.000 2.441 59 L HA 0.509 4.850 4.340 0.002 0.000 0.270 59 L C -0.390 176.493 176.870 0.021 0.000 0.973 59 L CA -0.041 54.813 54.840 0.024 0.000 0.842 59 L CB 1.791 43.865 42.059 0.026 0.000 1.239 59 L HN 0.986 nan 8.230 nan 0.000 0.406 60 Q N 4.462 124.272 119.800 0.017 0.000 2.294 60 Q HA 0.489 4.830 4.340 0.002 0.000 0.257 60 Q C -1.299 174.709 176.000 0.013 0.000 0.955 60 Q CA -0.513 55.299 55.803 0.014 0.000 0.936 60 Q CB 0.968 29.713 28.738 0.012 0.000 1.188 60 Q HN 0.674 nan 8.270 nan 0.000 0.420 61 L N 2.030 123.261 121.223 0.013 0.000 2.379 61 L HA 0.433 4.774 4.340 0.002 0.000 0.269 61 L C 1.031 177.908 176.870 0.010 0.000 1.084 61 L CA -0.215 54.633 54.840 0.012 0.000 0.802 61 L CB 1.080 43.147 42.059 0.014 0.000 1.175 61 L HN 0.957 nan 8.230 nan 0.000 0.448 62 G N 2.455 111.260 108.800 0.009 0.000 2.386 62 G HA2 -0.188 3.773 3.960 0.002 0.000 0.295 62 G HA3 -0.188 3.773 3.960 0.002 0.000 0.295 62 G C -1.913 172.991 174.900 0.007 0.000 0.979 62 G CA -0.243 44.862 45.100 0.008 0.000 1.193 62 G HN 0.576 nan 8.290 nan 0.000 0.508 63 P HA -0.088 nan 4.420 nan 0.000 0.215 63 P C 2.197 179.500 177.300 0.005 0.000 1.153 63 P CA 1.878 64.981 63.100 0.006 0.000 0.853 63 P CB -0.028 31.676 31.700 0.006 0.000 0.788 64 G N -0.117 108.687 108.800 0.005 0.000 2.556 64 G HA2 -0.223 3.739 3.960 0.002 0.000 0.215 64 G HA3 -0.223 3.739 3.960 0.002 0.000 0.215 64 G C 1.589 176.492 174.900 0.005 0.000 1.258 64 G CA 1.173 46.276 45.100 0.005 0.000 0.811 64 G HN 0.087 nan 8.290 nan 0.000 0.557 65 V N 1.625 121.542 119.914 0.005 0.000 2.313 65 V HA -0.245 3.876 4.120 0.002 0.000 0.253 65 V C 3.084 179.181 176.094 0.005 0.000 1.070 65 V CA 2.854 65.157 62.300 0.005 0.000 1.057 65 V CB -1.292 30.534 31.823 0.006 0.000 0.653 65 V HN 0.715 nan 8.190 nan 0.000 0.450 66 T N -5.784 108.773 114.554 0.005 0.000 3.000 66 T HA 0.129 4.480 4.350 0.002 0.000 0.248 66 T C 0.715 175.418 174.700 0.004 0.000 1.034 66 T CA 0.053 62.156 62.100 0.005 0.000 1.060 66 T CB 0.166 69.037 68.868 0.005 0.000 0.983 66 T HN 0.257 nan 8.240 nan 0.000 0.482 67 K N 1.330 121.733 120.400 0.004 0.000 3.372 67 K HA -0.120 4.201 4.320 0.002 0.000 0.272 67 K C 1.000 177.602 176.600 0.004 0.000 1.037 67 K CA 0.654 56.943 56.287 0.004 0.000 0.777 67 K CB -2.374 30.128 32.500 0.003 0.000 1.347 67 K HN 1.111 nan 8.250 nan 0.000 0.460 68 G N 0.201 109.004 108.800 0.005 0.000 2.309 68 G HA2 -0.316 3.645 3.960 0.002 0.000 0.286 68 G HA3 -0.316 3.645 3.960 0.002 0.000 0.286 68 G C 0.710 175.612 174.900 0.003 0.000 1.002 68 G CA 0.769 45.871 45.100 0.004 0.000 0.786 68 G HN 0.458 nan 8.290 nan 0.000 0.511 69 L N -0.171 121.054 121.223 0.003 0.000 2.693 69 L HA 0.385 4.726 4.340 0.002 0.000 0.235 69 L C 1.587 178.459 176.870 0.003 0.000 1.127 69 L CA 0.240 55.082 54.840 0.003 0.000 0.914 69 L CB -0.118 41.943 42.059 0.003 0.000 1.193 69 L HN 0.810 nan 8.230 nan 0.000 0.502 70 G N 1.483 110.285 108.800 0.004 0.000 3.284 70 G HA2 -0.175 3.786 3.960 0.002 0.000 0.665 70 G HA3 -0.175 3.786 3.960 0.002 0.000 0.665 70 G C 0.341 175.244 174.900 0.005 0.000 0.894 70 G CA -0.258 44.844 45.100 0.004 0.000 0.838 70 G HN 0.454 nan 8.290 nan 0.000 0.501 71 A N 2.456 125.279 122.820 0.006 0.000 2.500 71 A HA 0.491 4.813 4.320 0.002 0.000 0.281 71 A C 1.746 179.334 177.584 0.006 0.000 1.092 71 A CA 1.318 53.359 52.037 0.007 0.000 0.909 71 A CB -0.260 18.744 19.000 0.008 0.000 0.958 71 A HN 2.449 nan 8.150 nan 0.000 0.535 72 G N 2.384 111.188 108.800 0.006 0.000 2.513 72 G HA2 0.432 4.394 3.960 0.002 0.000 0.290 72 G HA3 0.432 4.394 3.960 0.002 0.000 0.290 72 G C 1.217 176.122 174.900 0.008 0.000 0.708 72 G CA 0.595 45.699 45.100 0.006 0.000 2.012 72 G HN 2.388 nan 8.290 nan 0.000 0.493 73 A N 1.680 124.505 122.820 0.009 0.000 2.822 73 A HA -0.278 4.044 4.320 0.002 0.000 0.279 73 A C 0.945 178.536 177.584 0.012 0.000 1.356 73 A CA 1.551 53.595 52.037 0.012 0.000 0.961 73 A CB -1.950 17.058 19.000 0.014 0.000 0.977 73 A HN 0.852 nan 8.150 nan 0.000 0.650 74 N N -0.116 118.590 118.700 0.010 0.000 2.457 74 N HA 0.380 5.121 4.740 0.002 0.000 0.250 74 N C -0.979 174.537 175.510 0.009 0.000 0.982 74 N CA -1.719 51.337 53.050 0.010 0.000 0.941 74 N CB 1.250 39.742 38.487 0.008 0.000 1.120 74 N HN 0.113 nan 8.380 nan 0.000 0.505 75 P HA -0.230 nan 4.420 nan 0.000 0.215 75 P C 0.922 178.227 177.300 0.008 0.000 1.157 75 P CA 1.353 64.458 63.100 0.009 0.000 0.874 75 P CB 0.311 32.017 31.700 0.009 0.000 0.790 76 E N 0.340 120.545 120.200 0.008 0.000 2.130 76 E HA -0.152 4.200 4.350 0.002 0.000 0.196 76 E C 1.861 178.465 176.600 0.007 0.000 0.998 76 E CA 1.363 57.767 56.400 0.007 0.000 0.806 76 E CB -1.235 28.468 29.700 0.006 0.000 0.738 76 E HN 0.025 nan 8.360 nan 0.000 0.459 77 V N -0.108 119.811 119.914 0.007 0.000 2.515 77 V HA -0.096 4.025 4.120 0.002 0.000 0.250 77 V C 2.270 178.369 176.094 0.008 0.000 1.058 77 V CA 1.664 63.968 62.300 0.007 0.000 1.064 77 V CB -0.903 30.924 31.823 0.007 0.000 0.675 77 V HN 0.462 nan 8.190 nan 0.000 0.461 78 G N -0.123 108.682 108.800 0.009 0.000 2.394 78 G HA2 -0.240 3.721 3.960 0.002 0.000 0.215 78 G HA3 -0.240 3.721 3.960 0.002 0.000 0.215 78 G C 1.719 176.625 174.900 0.010 0.000 1.165 78 G CA 0.730 45.836 45.100 0.010 0.000 0.784 78 G HN 0.432 nan 8.290 nan 0.000 0.535 79 R N 0.086 120.591 120.500 0.009 0.000 2.092 79 R HA -0.028 4.313 4.340 0.002 0.000 0.231 79 R C 2.565 178.870 176.300 0.008 0.000 1.119 79 R CA 1.455 57.560 56.100 0.009 0.000 0.970 79 R CB -0.262 30.043 30.300 0.007 0.000 0.864 79 R HN 0.411 nan 8.270 nan 0.000 0.440 80 Q N -0.352 119.453 119.800 0.007 0.000 2.079 80 Q HA -0.076 4.266 4.340 0.002 0.000 0.200 80 Q C 2.149 178.154 176.000 0.007 0.000 0.974 80 Q CA 1.440 57.247 55.803 0.007 0.000 0.840 80 Q CB -0.044 28.697 28.738 0.006 0.000 0.898 80 Q HN 0.429 nan 8.270 nan 0.000 0.430 81 A N 1.158 123.982 122.820 0.008 0.000 1.933 81 A HA -0.148 4.174 4.320 0.002 0.000 0.218 81 A C 2.275 179.865 177.584 0.009 0.000 1.175 81 A CA 1.641 53.683 52.037 0.008 0.000 0.628 81 A CB -0.716 18.289 19.000 0.009 0.000 0.814 81 A HN 0.400 nan 8.150 nan 0.000 0.444 82 A N -0.186 122.640 122.820 0.010 0.000 1.877 82 A HA -0.033 4.288 4.320 0.002 0.000 0.216 82 A C 2.149 179.738 177.584 0.009 0.000 1.186 82 A CA 1.460 53.504 52.037 0.011 0.000 0.620 82 A CB -0.628 18.379 19.000 0.012 0.000 0.822 82 A HN 0.464 nan 8.150 nan 0.000 0.443 83 L N -0.591 120.637 121.223 0.008 0.000 2.131 83 L HA -0.204 4.137 4.340 0.002 0.000 0.210 83 L C 2.659 179.533 176.870 0.006 0.000 1.092 83 L CA 1.718 56.562 54.840 0.007 0.000 0.759 83 L CB -0.548 41.514 42.059 0.006 0.000 0.903 83 L HN 0.646 nan 8.230 nan 0.000 0.435 84 E N 0.407 120.611 120.200 0.007 0.000 2.085 84 E HA -0.248 4.103 4.350 0.002 0.000 0.194 84 E C 0.880 177.484 176.600 0.007 0.000 0.994 84 E CA 1.398 57.802 56.400 0.006 0.000 0.801 84 E CB 0.126 29.830 29.700 0.006 0.000 0.743 84 E HN 0.459 nan 8.360 nan 0.000 0.453 85 D N 0.090 120.494 120.400 0.008 0.000 2.325 85 D HA -0.013 4.628 4.640 0.002 0.000 0.225 85 D C 1.497 177.802 176.300 0.008 0.000 1.096 85 D CA -0.095 53.910 54.000 0.008 0.000 0.844 85 D CB -0.014 40.792 40.800 0.010 0.000 0.925 85 D HN 0.202 nan 8.370 nan 0.000 0.513 86 R N 1.444 121.949 120.500 0.007 0.000 2.191 86 R HA -0.254 4.087 4.340 0.002 0.000 0.248 86 R C 1.533 177.837 176.300 0.007 0.000 1.127 86 R CA 1.687 57.791 56.100 0.007 0.000 0.943 86 R CB 0.075 30.378 30.300 0.005 0.000 0.891 86 R HN 0.061 nan 8.270 nan 0.000 0.439 87 E N 0.315 120.518 120.200 0.006 0.000 2.033 87 E HA -0.243 4.109 4.350 0.002 0.000 0.199 87 E C 2.153 178.757 176.600 0.006 0.000 1.011 87 E CA 1.697 58.100 56.400 0.005 0.000 0.815 87 E CB -0.424 29.279 29.700 0.005 0.000 0.755 87 E HN 0.473 nan 8.360 nan 0.000 0.451 88 R N 0.324 120.828 120.500 0.008 0.000 2.119 88 R HA -0.145 4.196 4.340 0.002 0.000 0.246 88 R C 2.643 178.949 176.300 0.011 0.000 1.146 88 R CA 1.461 57.566 56.100 0.009 0.000 0.962 88 R CB -0.560 29.746 30.300 0.010 0.000 0.863 88 R HN 0.232 nan 8.270 nan 0.000 0.442 89 I N -0.075 120.502 120.570 0.011 0.000 2.163 89 I HA -0.336 3.835 4.170 0.002 0.000 0.243 89 I C 2.661 178.784 176.117 0.010 0.000 1.085 89 I CA 1.448 62.755 61.300 0.013 0.000 1.347 89 I CB -0.416 37.592 38.000 0.012 0.000 1.044 89 I HN 0.198 nan 8.210 nan 0.000 0.408 90 S N 0.339 116.043 115.700 0.007 0.000 2.368 90 S HA -0.219 4.252 4.470 0.002 0.000 0.225 90 S C 1.872 176.474 174.600 0.004 0.000 1.030 90 S CA 1.602 59.805 58.200 0.005 0.000 0.999 90 S CB -0.229 62.973 63.200 0.004 0.000 0.844 90 S HN 0.412 nan 8.310 nan 0.000 0.459 91 E N 0.001 120.204 120.200 0.005 0.000 2.160 91 E HA -0.091 4.260 4.350 0.002 0.000 0.195 91 E C 1.911 178.514 176.600 0.006 0.000 0.991 91 E CA 1.335 57.738 56.400 0.005 0.000 0.810 91 E CB -0.049 29.654 29.700 0.005 0.000 0.742 91 E HN 0.395 nan 8.360 nan 0.000 0.466 92 V N 0.633 120.552 119.914 0.009 0.000 2.871 92 V HA -0.130 3.991 4.120 0.002 0.000 0.256 92 V C 1.934 178.033 176.094 0.009 0.000 1.082 92 V CA 1.032 63.340 62.300 0.012 0.000 1.105 92 V CB -0.152 31.683 31.823 0.018 0.000 0.713 92 V HN 0.263 nan 8.190 nan 0.000 0.473 93 L N -0.810 120.417 121.223 0.006 0.000 2.307 93 L HA 0.106 4.447 4.340 0.002 0.000 0.211 93 L C 1.028 177.895 176.870 -0.006 0.000 1.099 93 L CA 0.307 55.148 54.840 0.002 0.000 0.816 93 L CB -0.095 41.965 42.059 0.002 0.000 0.952 93 L HN 0.298 nan 8.230 nan 0.000 0.455 94 E N 0.264 120.461 120.200 -0.005 0.000 2.608 94 E HA 0.014 4.365 4.350 0.002 0.000 0.259 94 E C 1.023 177.614 176.600 -0.016 0.000 0.951 94 E CA 0.839 57.234 56.400 -0.009 0.000 0.945 94 E CB 0.177 29.872 29.700 -0.007 0.000 0.916 94 E HN 0.377 nan 8.360 nan 0.000 0.477 95 G N 1.830 110.617 108.800 -0.021 0.000 2.175 95 G HA2 -0.284 3.677 3.960 0.002 0.000 0.244 95 G HA3 -0.284 3.677 3.960 0.002 0.000 0.244 95 G C 0.250 175.122 174.900 -0.046 0.000 0.982 95 G CA -0.096 44.985 45.100 -0.032 0.000 0.641 95 G HN 0.798 nan 8.290 nan 0.000 0.527 96 A N 0.078 122.875 122.820 -0.040 0.000 2.354 96 A HA 0.634 4.955 4.320 0.002 0.000 0.269 96 A C 0.971 178.518 177.584 -0.062 0.000 1.109 96 A CA 0.573 52.579 52.037 -0.052 0.000 0.800 96 A CB 0.494 19.473 19.000 -0.033 0.000 1.045 96 A HN 0.138 nan 8.150 nan 0.000 0.489 97 D N 0.564 120.897 120.400 -0.111 0.000 2.324 97 D HA 0.116 4.757 4.640 0.002 0.000 0.212 97 D C 0.319 176.637 176.300 0.030 0.000 0.984 97 D CA 1.067 54.978 54.000 -0.149 0.000 0.885 97 D CB 0.301 40.788 40.800 -0.522 0.000 0.996 97 D HN 0.622 nan 8.370 nan 0.000 0.505 98 M N 0.888 120.481 119.600 -0.013 0.000 2.470 98 M HA 0.361 4.843 4.480 0.002 0.000 0.285 98 M C -2.215 174.015 176.300 -0.117 0.000 1.213 98 M CA -0.630 54.667 55.300 -0.006 0.000 0.901 98 M CB 3.130 35.782 32.600 0.087 0.000 1.718 98 M HN -0.266 nan 8.290 nan 0.000 0.469 99 V N 4.204 123.992 119.914 -0.210 0.000 2.735 99 V HA 0.650 4.772 4.120 0.002 0.000 0.310 99 V C -1.997 173.907 176.094 -0.316 0.000 1.061 99 V CA -0.391 61.812 62.300 -0.161 0.000 0.913 99 V CB 2.320 34.105 31.823 -0.063 0.000 1.005 99 V HN 0.842 nan 8.190 nan 0.000 0.428 100 F N 6.529 126.493 119.950 0.024 0.000 2.366 100 F HA 0.563 5.092 4.527 0.004 0.000 0.366 100 F C 0.282 176.105 175.800 0.038 0.000 1.096 100 F CA -0.428 57.592 58.000 0.032 0.000 1.060 100 F CB 1.377 40.396 39.000 0.033 0.000 1.282 100 F HN 0.279 nan 8.300 nan 0.000 0.450 101 I N 2.967 123.645 120.570 0.180 0.000 2.312 101 I HA 0.223 4.395 4.170 0.002 0.000 0.291 101 I C 0.242 176.445 176.117 0.144 0.000 1.031 101 I CA -0.041 61.337 61.300 0.130 0.000 1.293 101 I CB 1.245 39.289 38.000 0.073 0.000 1.403 101 I HN 0.419 nan 8.210 nan 0.000 0.484 102 T N 4.470 119.104 114.554 0.133 0.000 2.848 102 T HA 0.605 4.956 4.350 0.002 0.000 0.285 102 T C -0.665 174.085 174.700 0.083 0.000 0.995 102 T CA -0.252 61.915 62.100 0.112 0.000 0.970 102 T CB 1.442 70.380 68.868 0.116 0.000 0.976 102 T HN 0.746 nan 8.240 nan 0.000 0.441 103 T N 2.131 116.725 114.554 0.067 0.000 2.827 103 T HA 0.610 4.961 4.350 0.002 0.000 0.328 103 T C -0.595 174.132 174.700 0.045 0.000 1.598 103 T CA -0.211 61.921 62.100 0.054 0.000 1.043 103 T CB 1.056 69.951 68.868 0.047 0.000 1.447 103 T HN 0.882 nan 8.240 nan 0.000 0.491 104 G N 3.587 112.413 108.800 0.045 0.000 2.327 104 G HA2 0.544 4.505 3.960 0.002 0.000 0.302 104 G HA3 0.544 4.505 3.960 0.002 0.000 0.302 104 G C 0.146 175.062 174.900 0.027 0.000 1.113 104 G CA -0.532 44.593 45.100 0.042 0.000 0.921 104 G HN 0.570 nan 8.290 nan 0.000 0.425 105 M N 1.432 121.038 119.600 0.010 0.000 2.241 105 M HA 0.457 4.938 4.480 0.002 0.000 0.335 105 M C 1.322 177.626 176.300 0.006 0.000 1.122 105 M CA 0.474 55.778 55.300 0.005 0.000 1.164 105 M CB 0.909 33.505 32.600 -0.006 0.000 1.459 105 M HN 0.986 nan 8.290 nan 0.000 0.461 106 G N 0.905 109.711 108.800 0.009 0.000 2.284 106 G HA2 -0.108 3.853 3.960 0.002 0.000 0.201 106 G HA3 -0.108 3.853 3.960 0.002 0.000 0.201 106 G C 0.333 175.246 174.900 0.022 0.000 0.998 106 G CA -0.153 44.955 45.100 0.014 0.000 0.651 106 G HN 1.053 nan 8.290 nan 0.000 0.489 107 G N -0.617 108.195 108.800 0.021 0.000 2.641 107 G HA2 0.622 4.584 3.960 0.002 0.000 0.239 107 G HA3 0.622 4.584 3.960 0.002 0.000 0.239 107 G C 1.105 176.013 174.900 0.015 0.000 1.402 107 G CA 0.499 45.610 45.100 0.019 0.000 1.046 107 G HN 1.100 nan 8.290 nan 0.000 0.565 108 G N -1.523 107.284 108.800 0.013 0.000 2.692 108 G HA2 0.126 4.087 3.960 0.002 0.000 0.209 108 G HA3 0.126 4.087 3.960 0.002 0.000 0.209 108 G C 1.633 176.540 174.900 0.012 0.000 1.166 108 G CA 1.481 46.588 45.100 0.011 0.000 0.844 108 G HN 0.553 nan 8.290 nan 0.000 0.596 109 T N 1.455 116.015 114.554 0.011 0.000 2.545 109 T HA -0.061 4.290 4.350 0.002 0.000 0.261 109 T C 2.464 177.173 174.700 0.016 0.000 1.097 109 T CA 1.767 63.874 62.100 0.013 0.000 1.189 109 T CB -1.081 67.795 68.868 0.013 0.000 0.863 109 T HN 0.319 nan 8.240 nan 0.000 0.405 110 G N 1.242 110.052 108.800 0.018 0.000 2.553 110 G HA2 -0.300 3.662 3.960 0.002 0.000 0.218 110 G HA3 -0.300 3.662 3.960 0.002 0.000 0.218 110 G C 1.743 176.655 174.900 0.020 0.000 1.195 110 G CA 1.853 46.966 45.100 0.022 0.000 0.779 110 G HN 0.499 nan 8.290 nan 0.000 0.577 111 T N 0.752 115.316 114.554 0.017 0.000 2.597 111 T HA -0.116 4.235 4.350 0.002 0.000 0.267 111 T C 2.420 177.128 174.700 0.012 0.000 1.053 111 T CA 1.952 64.060 62.100 0.013 0.000 1.165 111 T CB -0.717 68.158 68.868 0.011 0.000 0.863 111 T HN 0.413 nan 8.240 nan 0.000 0.427 112 G N 0.107 108.914 108.800 0.012 0.000 2.494 112 G HA2 0.210 4.171 3.960 0.002 0.000 0.216 112 G HA3 0.210 4.171 3.960 0.002 0.000 0.216 112 G C 1.711 176.618 174.900 0.012 0.000 1.140 112 G CA 0.749 45.855 45.100 0.011 0.000 0.801 112 G HN 0.579 nan 8.290 nan 0.000 0.536 113 A N 1.141 123.969 122.820 0.014 0.000 1.930 113 A HA 0.473 4.794 4.320 0.002 0.000 0.215 113 A C 2.757 180.352 177.584 0.018 0.000 1.176 113 A CA 1.695 53.741 52.037 0.016 0.000 0.632 113 A CB -0.668 18.343 19.000 0.017 0.000 0.819 113 A HN 0.604 nan 8.150 nan 0.000 0.445 114 A N 0.994 123.826 122.820 0.021 0.000 1.859 114 A HA -0.136 4.185 4.320 0.002 0.000 0.217 114 A C 0.470 178.065 177.584 0.019 0.000 1.198 114 A CA 2.030 54.081 52.037 0.024 0.000 0.629 114 A CB -1.824 17.192 19.000 0.027 0.000 0.830 114 A HN 0.487 nan 8.150 nan 0.000 0.446 115 P HA -0.186 nan 4.420 nan 0.000 0.216 115 P C 1.329 178.634 177.300 0.009 0.000 1.150 115 P CA 1.355 64.461 63.100 0.011 0.000 0.843 115 P CB -0.198 31.506 31.700 0.008 0.000 0.787 116 I N -0.146 120.430 120.570 0.010 0.000 2.179 116 I HA -0.209 3.962 4.170 0.002 0.000 0.242 116 I C 2.694 178.817 176.117 0.009 0.000 1.088 116 I CA 1.277 62.582 61.300 0.009 0.000 1.357 116 I CB -1.041 36.965 38.000 0.009 0.000 1.051 116 I HN -0.168 nan 8.210 nan 0.000 0.409 117 I N 0.153 120.731 120.570 0.013 0.000 2.208 117 I HA -0.349 3.822 4.170 0.002 0.000 0.245 117 I C 2.625 178.749 176.117 0.010 0.000 1.097 117 I CA 1.449 62.758 61.300 0.014 0.000 1.363 117 I CB -0.776 37.237 38.000 0.022 0.000 1.051 117 I HN 0.202 nan 8.210 nan 0.000 0.413 118 A N 0.383 123.209 122.820 0.010 0.000 1.883 118 A HA -0.241 4.081 4.320 0.002 0.000 0.217 118 A C 2.319 179.903 177.584 -0.001 0.000 1.186 118 A CA 1.675 53.714 52.037 0.003 0.000 0.624 118 A CB -0.541 18.461 19.000 0.004 0.000 0.822 118 A HN 0.349 nan 8.150 nan 0.000 0.444 119 E N -0.013 120.188 120.200 0.002 0.000 2.070 119 E HA -0.153 4.198 4.350 0.002 0.000 0.197 119 E C 2.204 178.805 176.600 0.000 0.000 1.004 119 E CA 1.483 57.883 56.400 0.000 0.000 0.805 119 E CB -0.597 29.104 29.700 0.002 0.000 0.744 119 E HN 0.356 nan 8.360 nan 0.000 0.451 120 V N 1.397 121.312 119.914 0.002 0.000 2.214 120 V HA -0.328 3.794 4.120 0.002 0.000 0.244 120 V C 2.516 178.610 176.094 -0.000 0.000 1.045 120 V CA 2.307 64.608 62.300 0.002 0.000 0.993 120 V CB -1.265 30.561 31.823 0.004 0.000 0.633 120 V HN 0.360 nan 8.190 nan 0.000 0.449 121 A N 0.034 122.853 122.820 -0.001 0.000 1.896 121 A HA -0.377 3.945 4.320 0.002 0.000 0.220 121 A C 2.336 179.916 177.584 -0.007 0.000 1.206 121 A CA 2.778 54.812 52.037 -0.005 0.000 0.647 121 A CB -0.815 18.179 19.000 -0.010 0.000 0.828 121 A HN 0.521 nan 8.150 nan 0.000 0.455 122 K N 0.022 120.416 120.400 -0.009 0.000 2.113 122 K HA -0.237 4.084 4.320 0.002 0.000 0.208 122 K C 1.803 178.399 176.600 -0.006 0.000 1.047 122 K CA 2.127 58.407 56.287 -0.010 0.000 0.928 122 K CB -0.288 32.206 32.500 -0.011 0.000 0.716 122 K HN 0.728 nan 8.250 nan 0.000 0.446 123 E N 0.122 120.320 120.200 -0.004 0.000 2.046 123 E HA -0.106 4.246 4.350 0.002 0.000 0.190 123 E C 2.024 178.624 176.600 -0.001 0.000 0.982 123 E CA 1.245 57.644 56.400 -0.002 0.000 0.800 123 E CB -0.129 29.570 29.700 -0.001 0.000 0.756 123 E HN 0.338 nan 8.360 nan 0.000 0.449 124 M N -0.050 119.549 119.600 -0.001 0.000 2.706 124 M HA -0.030 4.451 4.480 0.002 0.000 0.253 124 M C 0.862 177.164 176.300 0.003 0.000 1.063 124 M CA 0.978 56.279 55.300 0.000 0.000 1.067 124 M CB -0.110 32.489 32.600 -0.001 0.000 1.423 124 M HN 0.267 nan 8.290 nan 0.000 0.530 125 G N 2.081 110.883 108.800 0.003 0.000 2.256 125 G HA2 -0.236 3.725 3.960 0.002 0.000 0.272 125 G HA3 -0.236 3.725 3.960 0.002 0.000 0.272 125 G C -0.202 174.708 174.900 0.018 0.000 1.076 125 G CA -0.278 44.827 45.100 0.009 0.000 0.882 125 G HN 0.494 nan 8.290 nan 0.000 0.497 126 I N -0.301 120.275 120.570 0.010 0.000 2.460 126 I HA 0.390 4.561 4.170 0.002 0.000 0.298 126 I C 0.609 176.731 176.117 0.008 0.000 0.989 126 I CA -1.289 60.021 61.300 0.017 0.000 1.173 126 I CB 1.616 39.614 38.000 -0.003 0.000 1.338 126 I HN 0.080 nan 8.210 nan 0.000 0.456 127 L N 5.895 127.141 121.223 0.039 0.000 2.530 127 L HA 0.155 4.496 4.340 0.002 0.000 0.273 127 L C -0.085 176.730 176.870 -0.092 0.000 1.141 127 L CA 0.774 55.600 54.840 -0.023 0.000 0.905 127 L CB -0.017 42.032 42.059 -0.017 0.000 1.202 127 L HN 0.538 nan 8.230 nan 0.000 0.473 128 T N 4.939 119.438 114.554 -0.090 0.000 2.733 128 T HA 0.522 4.873 4.350 0.002 0.000 0.294 128 T C -0.280 174.349 174.700 -0.118 0.000 0.956 128 T CA -0.427 61.611 62.100 -0.104 0.000 0.987 128 T CB 0.866 69.701 68.868 -0.055 0.000 0.920 128 T HN 0.303 nan 8.240 nan 0.000 0.470 129 V N 2.659 122.464 119.914 -0.182 0.000 2.487 129 V HA 0.769 4.890 4.120 0.002 0.000 0.298 129 V C -0.020 176.077 176.094 0.005 0.000 1.028 129 V CA -1.036 61.196 62.300 -0.113 0.000 0.860 129 V CB 1.611 33.319 31.823 -0.191 0.000 0.991 129 V HN 1.040 nan 8.190 nan 0.000 0.427 130 A N 4.625 127.476 122.820 0.052 0.000 2.304 130 A HA 0.877 5.198 4.320 0.002 0.000 0.323 130 A C -0.692 176.957 177.584 0.109 0.000 1.195 130 A CA -0.554 51.535 52.037 0.086 0.000 0.826 130 A CB 1.441 20.470 19.000 0.048 0.000 1.184 130 A HN 0.900 nan 8.150 nan 0.000 0.496 131 V N 2.614 122.607 119.914 0.131 0.000 2.376 131 V HA 0.640 4.761 4.120 0.002 0.000 0.287 131 V C -0.072 176.064 176.094 0.071 0.000 1.015 131 V CA -0.614 61.748 62.300 0.105 0.000 0.834 131 V CB 0.421 32.318 31.823 0.123 0.000 1.001 131 V HN 1.171 nan 8.190 nan 0.000 0.428 132 V N 1.329 121.268 119.914 0.043 0.000 3.007 132 V HA 0.946 5.067 4.120 0.002 0.000 0.311 132 V C 0.099 176.191 176.094 -0.003 0.000 1.120 132 V CA -0.161 62.154 62.300 0.025 0.000 0.980 132 V CB 2.046 33.882 31.823 0.021 0.000 1.033 132 V HN 0.887 nan 8.190 nan 0.000 0.429 133 T N 1.214 115.757 114.554 -0.017 0.000 2.884 133 T HA 0.742 5.094 4.350 0.002 0.000 0.277 133 T C -0.210 174.436 174.700 -0.090 0.000 0.976 133 T CA -0.838 61.220 62.100 -0.070 0.000 0.956 133 T CB 1.370 70.185 68.868 -0.089 0.000 1.113 133 T HN 0.914 nan 8.240 nan 0.000 0.554 134 R N 0.943 121.346 120.500 -0.161 0.000 2.532 134 R HA 0.435 4.776 4.340 0.002 0.000 0.297 134 R C -2.918 173.227 176.300 -0.258 0.000 0.984 134 R CA -2.151 53.855 56.100 -0.157 0.000 0.884 134 R CB 1.919 32.139 30.300 -0.135 0.000 1.182 134 R HN 0.462 nan 8.270 nan 0.000 0.442 135 P HA -0.205 nan 4.420 nan 0.000 0.268 135 P C -0.687 176.403 177.300 -0.350 0.000 1.171 135 P CA 0.839 63.826 63.100 -0.188 0.000 0.761 135 P CB 0.358 32.014 31.700 -0.073 0.000 0.786 136 F N 3.213 122.919 119.950 -0.406 0.000 2.406 136 F HA 0.179 4.707 4.527 0.002 0.000 0.327 136 F C -0.892 174.577 175.800 -0.551 0.000 1.153 136 F CA -1.394 56.203 58.000 -0.671 0.000 1.218 136 F CB -0.380 37.675 39.000 -1.575 0.000 1.215 136 F HN 0.390 nan 8.300 nan 0.000 0.570 137 P HA -0.256 nan 4.420 nan 0.000 0.216 137 P C 1.097 178.398 177.300 0.000 0.000 1.153 137 P CA 1.590 64.661 63.100 -0.049 0.000 0.858 137 P CB -0.260 31.461 31.700 0.035 0.000 0.789 138 F N -0.836 119.183 119.950 0.114 0.000 2.772 138 F HA 0.106 4.634 4.527 0.002 0.000 0.301 138 F C 1.020 176.882 175.800 0.104 0.000 1.250 138 F CA 0.170 58.217 58.000 0.078 0.000 1.441 138 F CB -1.423 37.593 39.000 0.028 0.000 1.112 138 F HN -0.006 nan 8.300 nan 0.000 0.563 139 E N 0.592 120.844 120.200 0.087 0.000 2.489 139 E HA 0.339 4.690 4.350 0.002 0.000 0.204 139 E C 0.851 177.515 176.600 0.107 0.000 1.006 139 E CA 0.213 56.699 56.400 0.143 0.000 0.936 139 E CB 0.364 30.111 29.700 0.078 0.000 1.002 139 E HN 0.521 nan 8.360 nan 0.000 0.488 140 G N 1.524 110.374 108.800 0.083 0.000 2.788 140 G HA2 -0.198 3.763 3.960 0.002 0.000 0.686 140 G HA3 -0.198 3.763 3.960 0.002 0.000 0.686 140 G C 0.173 175.094 174.900 0.036 0.000 1.147 140 G CA -0.661 44.477 45.100 0.062 0.000 0.755 140 G HN -0.018 nan 8.290 nan 0.000 0.634 141 R N 1.067 121.584 120.500 0.029 0.000 2.096 141 R HA -0.089 4.253 4.340 0.002 0.000 0.235 141 R C 2.691 179.001 176.300 0.016 0.000 1.127 141 R CA 1.908 58.019 56.100 0.017 0.000 0.968 141 R CB -0.372 29.938 30.300 0.016 0.000 0.861 141 R HN 0.774 nan 8.270 nan 0.000 0.440 142 K N 0.207 120.620 120.400 0.022 0.000 2.015 142 K HA -0.229 4.092 4.320 0.002 0.000 0.220 142 K C 2.271 178.883 176.600 0.019 0.000 1.055 142 K CA 1.734 58.033 56.287 0.021 0.000 0.951 142 K CB -0.329 32.187 32.500 0.026 0.000 0.725 142 K HN 0.100 nan 8.250 nan 0.000 0.449 143 R N 0.290 120.806 120.500 0.025 0.000 2.081 143 R HA -0.102 4.239 4.340 0.002 0.000 0.235 143 R C 2.404 178.708 176.300 0.008 0.000 1.131 143 R CA 1.563 57.676 56.100 0.023 0.000 0.960 143 R CB -0.197 30.126 30.300 0.038 0.000 0.856 143 R HN 0.142 nan 8.270 nan 0.000 0.436 144 M N 1.034 120.635 119.600 0.001 0.000 2.267 144 M HA -0.180 4.302 4.480 0.002 0.000 0.263 144 M C 1.680 177.973 176.300 -0.011 0.000 1.063 144 M CA 1.698 56.989 55.300 -0.016 0.000 1.090 144 M CB -0.067 32.520 32.600 -0.022 0.000 1.392 144 M HN 0.123 nan 8.290 nan 0.000 0.422 145 Q N -0.547 119.251 119.800 -0.002 0.000 2.079 145 Q HA -0.110 4.232 4.340 0.002 0.000 0.200 145 Q C 2.098 178.098 176.000 -0.001 0.000 0.974 145 Q CA 1.781 57.584 55.803 -0.001 0.000 0.840 145 Q CB -0.212 28.529 28.738 0.004 0.000 0.898 145 Q HN 0.557 nan 8.270 nan 0.000 0.430 146 I N 0.652 121.223 120.570 0.002 0.000 2.286 146 I HA -0.259 3.912 4.170 0.002 0.000 0.248 146 I C 2.437 178.553 176.117 -0.001 0.000 1.115 146 I CA 0.738 62.040 61.300 0.003 0.000 1.392 146 I CB -0.483 37.521 38.000 0.007 0.000 1.065 146 I HN 0.144 nan 8.210 nan 0.000 0.418 147 A N 1.248 124.064 122.820 -0.005 0.000 1.851 147 A HA -0.270 4.051 4.320 0.002 0.000 0.216 147 A C 1.999 179.576 177.584 -0.012 0.000 1.195 147 A CA 2.271 54.301 52.037 -0.012 0.000 0.622 147 A CB -0.791 18.194 19.000 -0.025 0.000 0.831 147 A HN 0.371 nan 8.150 nan 0.000 0.444 148 D N -0.587 119.805 120.400 -0.014 0.000 2.133 148 D HA -0.200 4.441 4.640 0.002 0.000 0.192 148 D C 1.828 178.124 176.300 -0.007 0.000 1.001 148 D CA 1.779 55.771 54.000 -0.012 0.000 0.844 148 D CB -0.470 40.324 40.800 -0.011 0.000 0.944 148 D HN 0.538 nan 8.370 nan 0.000 0.447 149 E N 0.666 120.863 120.200 -0.004 0.000 2.033 149 E HA -0.152 4.199 4.350 0.002 0.000 0.199 149 E C 2.201 178.801 176.600 -0.000 0.000 1.011 149 E CA 1.932 58.331 56.400 -0.001 0.000 0.815 149 E CB -0.889 28.812 29.700 0.001 0.000 0.755 149 E HN 0.285 nan 8.360 nan 0.000 0.451 150 G N 0.392 109.192 108.800 0.000 0.000 2.418 150 G HA2 -0.213 3.748 3.960 0.002 0.000 0.217 150 G HA3 -0.213 3.748 3.960 0.002 0.000 0.217 150 G C 1.758 176.659 174.900 0.002 0.000 1.158 150 G CA 0.930 46.031 45.100 0.002 0.000 0.771 150 G HN 0.331 nan 8.290 nan 0.000 0.545 151 I N 0.121 120.690 120.570 -0.001 0.000 2.264 151 I HA -0.189 3.982 4.170 0.002 0.000 0.248 151 I C 2.844 178.960 176.117 -0.002 0.000 1.111 151 I CA 1.138 62.437 61.300 -0.002 0.000 1.382 151 I CB -0.261 37.734 38.000 -0.007 0.000 1.060 151 I HN 0.136 nan 8.210 nan 0.000 0.418 152 R N 1.257 121.755 120.500 -0.003 0.000 2.070 152 R HA -0.194 4.147 4.340 0.002 0.000 0.233 152 R C 2.404 178.703 176.300 -0.001 0.000 1.137 152 R CA 1.830 57.929 56.100 -0.002 0.000 0.945 152 R CB -0.269 30.029 30.300 -0.003 0.000 0.845 152 R HN 0.354 nan 8.270 nan 0.000 0.430 153 A N 1.188 124.008 122.820 0.000 0.000 1.902 153 A HA -0.163 4.158 4.320 0.002 0.000 0.217 153 A C 2.072 179.657 177.584 0.002 0.000 1.181 153 A CA 1.172 53.210 52.037 0.001 0.000 0.623 153 A CB -0.635 18.367 19.000 0.003 0.000 0.818 153 A HN 0.381 nan 8.150 nan 0.000 0.443 154 L N 0.040 121.265 121.223 0.003 0.000 1.990 154 L HA -0.160 4.182 4.340 0.002 0.000 0.213 154 L C 2.724 179.596 176.870 0.003 0.000 1.072 154 L CA 2.433 57.276 54.840 0.005 0.000 0.755 154 L CB -0.888 41.175 42.059 0.008 0.000 0.889 154 L HN 0.370 nan 8.230 nan 0.000 0.432 155 A N -0.895 121.926 122.820 0.001 0.000 1.958 155 A HA -0.307 4.014 4.320 0.002 0.000 0.221 155 A C 2.124 179.707 177.584 -0.003 0.000 1.178 155 A CA 2.106 54.142 52.037 -0.001 0.000 0.642 155 A CB -0.827 18.172 19.000 -0.002 0.000 0.816 155 A HN 0.681 nan 8.150 nan 0.000 0.453 156 E N -0.117 120.082 120.200 -0.002 0.000 2.333 156 E HA -0.094 4.257 4.350 0.002 0.000 0.198 156 E C 0.681 177.279 176.600 -0.003 0.000 1.007 156 E CA 1.028 57.426 56.400 -0.003 0.000 0.845 156 E CB -0.120 29.579 29.700 -0.002 0.000 0.766 156 E HN 0.746 nan 8.360 nan 0.000 0.507 157 S N -0.697 115.001 115.700 -0.003 0.000 2.941 157 S HA 0.278 4.749 4.470 0.002 0.000 0.248 157 S C -0.258 174.337 174.600 -0.007 0.000 0.962 157 S CA -0.769 57.429 58.200 -0.005 0.000 1.092 157 S CB 0.089 63.287 63.200 -0.002 0.000 1.113 157 S HN 0.047 nan 8.310 nan 0.000 0.512 158 V N -2.319 117.590 119.914 -0.010 0.000 2.876 158 V HA 0.604 4.725 4.120 0.002 0.000 0.312 158 V C 0.127 176.209 176.094 -0.021 0.000 1.085 158 V CA -0.824 61.467 62.300 -0.015 0.000 0.945 158 V CB 1.721 33.538 31.823 -0.009 0.000 1.017 158 V HN 0.076 nan 8.190 nan 0.000 0.428 159 D N 1.498 121.878 120.400 -0.033 0.000 2.144 159 D HA 0.033 4.674 4.640 0.002 0.000 0.200 159 D C 0.607 176.888 176.300 -0.032 0.000 0.978 159 D CA 1.553 55.530 54.000 -0.038 0.000 0.833 159 D CB 0.503 41.268 40.800 -0.058 0.000 0.961 159 D HN 0.639 nan 8.370 nan 0.000 0.470 160 S N -0.669 115.014 115.700 -0.027 0.000 2.533 160 S HA 0.432 4.903 4.470 0.002 0.000 0.271 160 S C -1.563 173.038 174.600 0.002 0.000 1.143 160 S CA -0.739 57.454 58.200 -0.012 0.000 0.891 160 S CB 2.421 65.614 63.200 -0.012 0.000 1.105 160 S HN 0.045 nan 8.310 nan 0.000 0.468 161 L N 3.772 125.000 121.223 0.009 0.000 2.377 161 L HA 0.642 4.983 4.340 0.002 0.000 0.270 161 L C -1.451 175.432 176.870 0.022 0.000 0.991 161 L CA -0.318 54.532 54.840 0.018 0.000 0.851 161 L CB 0.582 42.648 42.059 0.010 0.000 1.218 161 L HN 0.674 nan 8.230 nan 0.000 0.420 162 I N 4.726 125.318 120.570 0.037 0.000 2.322 162 I HA 0.232 4.403 4.170 0.002 0.000 0.292 162 I C 0.315 176.444 176.117 0.021 0.000 1.060 162 I CA 0.096 61.416 61.300 0.033 0.000 1.309 162 I CB 1.011 39.043 38.000 0.053 0.000 1.415 162 I HN 0.570 nan 8.210 nan 0.000 0.492 163 T N 7.504 122.061 114.554 0.005 0.000 2.882 163 T HA 0.567 4.918 4.350 0.002 0.000 0.287 163 T C 0.052 174.739 174.700 -0.020 0.000 0.992 163 T CA -0.194 61.900 62.100 -0.010 0.000 1.076 163 T CB 0.878 69.736 68.868 -0.017 0.000 0.961 163 T HN 0.290 nan 8.240 nan 0.000 0.490 164 I N 5.481 126.028 120.570 -0.039 0.000 2.466 164 I HA 0.270 4.442 4.170 0.002 0.000 0.279 164 I C -2.220 173.833 176.117 -0.106 0.000 1.033 164 I CA -2.487 58.779 61.300 -0.057 0.000 1.123 164 I CB 2.082 40.054 38.000 -0.046 0.000 1.237 164 I HN 0.325 nan 8.210 nan 0.000 0.460 165 P HA 0.068 nan 4.420 nan 0.000 0.268 165 P C 0.040 177.216 177.300 -0.207 0.000 1.282 165 P CA 0.000 63.018 63.100 -0.137 0.000 0.880 165 P CB 0.492 32.140 31.700 -0.086 0.000 0.971 166 N N 2.981 121.456 118.700 -0.376 0.000 2.334 166 N HA -0.175 4.566 4.740 0.002 0.000 0.187 166 N C 1.295 176.567 175.510 -0.396 0.000 1.016 166 N CA 1.265 53.915 53.050 -0.667 0.000 0.879 166 N CB -0.002 37.546 38.487 -1.566 0.000 0.965 166 N HN 0.533 nan 8.380 nan 0.000 0.438 167 E N 1.194 121.260 120.200 -0.222 0.000 2.021 167 E HA -0.183 4.169 4.350 0.002 0.000 0.200 167 E C 1.830 178.438 176.600 0.013 0.000 1.015 167 E CA 1.111 57.486 56.400 -0.042 0.000 0.824 167 E CB -0.023 29.651 29.700 -0.043 0.000 0.762 167 E HN 0.159 nan 8.360 nan 0.000 0.454 168 K N 0.672 121.058 120.400 -0.023 0.000 2.127 168 K HA -0.222 4.100 4.320 0.002 0.000 0.212 168 K C 2.213 178.829 176.600 0.027 0.000 1.050 168 K CA 1.288 57.573 56.287 -0.002 0.000 0.929 168 K CB -0.761 31.726 32.500 -0.021 0.000 0.715 168 K HN 0.248 nan 8.250 nan 0.000 0.457 169 L N 0.352 121.599 121.223 0.040 0.000 2.129 169 L HA -0.232 4.109 4.340 0.002 0.000 0.212 169 L C 2.284 179.225 176.870 0.118 0.000 1.087 169 L CA 0.768 55.664 54.840 0.094 0.000 0.757 169 L CB -0.510 41.648 42.059 0.167 0.000 0.896 169 L HN 0.057 nan 8.230 nan 0.000 0.434 170 L N -0.970 120.343 121.223 0.149 0.000 2.044 170 L HA -0.128 4.214 4.340 0.002 0.000 0.205 170 L C 2.556 179.463 176.870 0.061 0.000 1.075 170 L CA 1.755 56.661 54.840 0.111 0.000 0.747 170 L CB -1.396 40.748 42.059 0.141 0.000 0.903 170 L HN 0.131 nan 8.230 nan 0.000 0.435 171 T N 0.467 115.053 114.554 0.053 0.000 2.531 171 T HA -0.292 4.059 4.350 0.002 0.000 0.261 171 T C 1.799 176.513 174.700 0.024 0.000 1.141 171 T CA 2.304 64.423 62.100 0.031 0.000 1.176 171 T CB -0.510 68.371 68.868 0.022 0.000 0.863 171 T HN 0.149 nan 8.240 nan 0.000 0.424 172 I N 0.763 121.347 120.570 0.024 0.000 2.139 172 I HA -0.249 3.922 4.170 0.002 0.000 0.211 172 I C 2.414 178.540 176.117 0.015 0.000 1.000 172 I CA 1.485 62.794 61.300 0.016 0.000 1.327 172 I CB -0.864 37.146 38.000 0.018 0.000 1.052 172 I HN 0.215 nan 8.210 nan 0.000 0.385 173 L N 0.217 121.451 121.223 0.019 0.000 2.184 173 L HA -0.395 3.946 4.340 0.002 0.000 0.236 173 L C 1.951 178.823 176.870 0.002 0.000 1.120 173 L CA 1.916 56.761 54.840 0.009 0.000 0.844 173 L CB -1.906 40.157 42.059 0.007 0.000 0.932 173 L HN 0.818 nan 8.230 nan 0.000 0.450 174 G N -0.542 108.262 108.800 0.007 0.000 2.646 174 G HA2 -0.529 3.432 3.960 0.002 0.000 0.324 174 G HA3 -0.529 3.432 3.960 0.002 0.000 0.324 174 G C 0.880 175.776 174.900 -0.007 0.000 1.195 174 G CA 1.090 46.192 45.100 0.003 0.000 0.976 174 G HN 0.432 nan 8.290 nan 0.000 0.546 175 K N 1.039 121.434 120.400 -0.008 0.000 1.988 175 K HA -0.205 4.116 4.320 0.002 0.000 0.221 175 K C 2.026 178.613 176.600 -0.021 0.000 1.053 175 K CA 2.654 58.933 56.287 -0.014 0.000 0.959 175 K CB -0.657 31.836 32.500 -0.011 0.000 0.728 175 K HN 0.602 nan 8.250 nan 0.000 0.447 176 D N 0.998 121.386 120.400 -0.020 0.000 2.390 176 D HA 0.039 4.681 4.640 0.002 0.000 0.235 176 D C -0.008 176.269 176.300 -0.039 0.000 1.040 176 D CA 0.424 54.408 54.000 -0.027 0.000 0.923 176 D CB -0.008 40.779 40.800 -0.020 0.000 0.886 176 D HN 0.388 nan 8.370 nan 0.000 0.532 177 A N 1.224 124.019 122.820 -0.041 0.000 2.546 177 A HA 0.402 4.723 4.320 0.002 0.000 0.243 177 A C 0.596 178.121 177.584 -0.098 0.000 1.063 177 A CA 0.064 52.064 52.037 -0.062 0.000 0.757 177 A CB 0.073 19.046 19.000 -0.044 0.000 0.991 177 A HN 0.287 nan 8.150 nan 0.000 0.503 178 S N 1.959 117.576 115.700 -0.138 0.000 2.604 178 S HA 0.336 4.807 4.470 0.002 0.000 0.296 178 S C 0.382 174.868 174.600 -0.191 0.000 1.097 178 S CA -0.304 57.797 58.200 -0.165 0.000 0.883 178 S CB -0.155 62.982 63.200 -0.105 0.000 1.081 178 S HN 0.727 nan 8.310 nan 0.000 0.448 179 L N 2.128 123.208 121.223 -0.240 0.000 2.077 179 L HA -0.294 4.047 4.340 0.002 0.000 0.231 179 L C 2.520 179.404 176.870 0.024 0.000 1.100 179 L CA 2.404 57.158 54.840 -0.143 0.000 0.819 179 L CB -0.906 41.124 42.059 -0.048 0.000 0.913 179 L HN 0.770 nan 8.230 nan 0.000 0.446 180 L N -0.901 120.334 121.223 0.019 0.000 1.963 180 L HA -0.319 4.022 4.340 0.002 0.000 0.220 180 L C 2.876 179.769 176.870 0.039 0.000 1.076 180 L CA 1.801 56.670 54.840 0.050 0.000 0.772 180 L CB -0.740 41.323 42.059 0.006 0.000 0.892 180 L HN 0.390 nan 8.230 nan 0.000 0.435 181 A N -0.475 122.334 122.820 -0.018 0.000 1.883 181 A HA -0.242 4.079 4.320 0.002 0.000 0.217 181 A C 2.479 180.042 177.584 -0.036 0.000 1.186 181 A CA 2.071 54.093 52.037 -0.025 0.000 0.624 181 A CB -0.894 18.082 19.000 -0.040 0.000 0.822 181 A HN 0.518 nan 8.150 nan 0.000 0.444 182 A N -0.819 121.916 122.820 -0.141 0.000 1.859 182 A HA -0.165 4.156 4.320 0.002 0.000 0.218 182 A C 2.033 179.539 177.584 -0.130 0.000 1.209 182 A CA 1.883 53.749 52.037 -0.284 0.000 0.639 182 A CB -1.030 17.484 19.000 -0.809 0.000 0.835 182 A HN 0.546 nan 8.150 nan 0.000 0.450 183 F N -0.208 119.795 119.950 0.088 0.000 2.259 183 F HA 0.010 4.537 4.527 0.001 0.000 0.298 183 F C 2.778 178.625 175.800 0.078 0.000 1.088 183 F CA 0.703 58.799 58.000 0.159 0.000 1.358 183 F CB -0.235 38.834 39.000 0.115 0.000 1.040 183 F HN 0.279 nan 8.300 nan 0.000 0.505 184 A N -0.063 122.858 122.820 0.168 0.000 1.902 184 A HA -0.184 4.138 4.320 0.002 0.000 0.217 184 A C 2.330 179.934 177.584 0.033 0.000 1.181 184 A CA 1.390 53.450 52.037 0.039 0.000 0.623 184 A CB -0.493 18.504 19.000 -0.005 0.000 0.818 184 A HN 0.089 nan 8.150 nan 0.000 0.443 185 K N 0.010 120.449 120.400 0.064 0.000 2.026 185 K HA -0.105 4.216 4.320 0.002 0.000 0.208 185 K C 2.276 178.938 176.600 0.103 0.000 1.048 185 K CA 1.472 57.802 56.287 0.072 0.000 0.929 185 K CB -0.735 31.808 32.500 0.073 0.000 0.713 185 K HN 0.380 nan 8.250 nan 0.000 0.439 186 A N 2.036 124.947 122.820 0.151 0.000 1.859 186 A HA -0.251 4.070 4.320 0.002 0.000 0.217 186 A C 1.875 179.543 177.584 0.140 0.000 1.198 186 A CA 2.351 54.477 52.037 0.150 0.000 0.629 186 A CB -0.806 18.335 19.000 0.236 0.000 0.830 186 A HN 0.374 nan 8.150 nan 0.000 0.446 187 D N -0.291 120.200 120.400 0.150 0.000 2.160 187 D HA -0.205 4.436 4.640 0.002 0.000 0.189 187 D C 1.640 178.098 176.300 0.264 0.000 1.003 187 D CA 1.879 55.982 54.000 0.172 0.000 0.846 187 D CB -0.686 40.125 40.800 0.017 0.000 0.949 187 D HN 0.493 nan 8.370 nan 0.000 0.446 188 D N -0.156 120.377 120.400 0.222 0.000 2.116 188 D HA -0.140 4.501 4.640 0.002 0.000 0.193 188 D C 2.112 178.500 176.300 0.147 0.000 0.998 188 D CA 0.973 55.135 54.000 0.269 0.000 0.836 188 D CB -0.089 40.813 40.800 0.171 0.000 0.951 188 D HN 0.032 nan 8.370 nan 0.000 0.449 189 V N 0.419 120.395 119.914 0.103 0.000 2.295 189 V HA -0.223 3.899 4.120 0.002 0.000 0.246 189 V C 2.711 178.836 176.094 0.052 0.000 1.049 189 V CA 1.270 63.607 62.300 0.063 0.000 1.024 189 V CB -0.580 31.270 31.823 0.045 0.000 0.648 189 V HN 0.277 nan 8.190 nan 0.000 0.447 190 L N 0.277 121.539 121.223 0.066 0.000 2.042 190 L HA -0.194 4.147 4.340 0.002 0.000 0.210 190 L C 2.782 179.664 176.870 0.020 0.000 1.076 190 L CA 1.630 56.499 54.840 0.048 0.000 0.749 190 L CB -0.847 41.254 42.059 0.070 0.000 0.893 190 L HN 0.371 nan 8.230 nan 0.000 0.432 191 A N 0.337 123.180 122.820 0.037 0.000 1.908 191 A HA -0.164 4.157 4.320 0.002 0.000 0.218 191 A C 2.416 179.978 177.584 -0.037 0.000 1.181 191 A CA 1.867 53.888 52.037 -0.026 0.000 0.627 191 A CB -1.322 17.628 19.000 -0.083 0.000 0.818 191 A HN 0.456 nan 8.150 nan 0.000 0.445 192 G N -0.568 108.232 108.800 0.001 0.000 2.418 192 G HA2 -0.016 3.945 3.960 0.002 0.000 0.217 192 G HA3 -0.016 3.945 3.960 0.002 0.000 0.217 192 G C 1.769 176.659 174.900 -0.017 0.000 1.158 192 G CA 1.576 46.678 45.100 0.003 0.000 0.771 192 G HN 0.822 nan 8.290 nan 0.000 0.545 193 A N 0.110 122.920 122.820 -0.017 0.000 1.865 193 A HA 0.020 4.341 4.320 0.002 0.000 0.217 193 A C 2.638 180.170 177.584 -0.087 0.000 1.191 193 A CA 2.115 54.142 52.037 -0.017 0.000 0.623 193 A CB -0.763 18.242 19.000 0.008 0.000 0.826 193 A HN 0.283 nan 8.150 nan 0.000 0.444 194 V N 0.025 119.817 119.914 -0.204 0.000 2.270 194 V HA -0.226 3.895 4.120 0.002 0.000 0.245 194 V C 2.674 178.532 176.094 -0.392 0.000 1.043 194 V CA 2.206 64.180 62.300 -0.544 0.000 1.014 194 V CB -0.833 30.658 31.823 -0.552 0.000 0.645 194 V HN 0.668 nan 8.190 nan 0.000 0.447 195 R N 0.401 120.784 120.500 -0.195 0.000 2.096 195 R HA -0.134 4.208 4.340 0.002 0.000 0.235 195 R C 2.355 178.620 176.300 -0.058 0.000 1.127 195 R CA 1.724 57.761 56.100 -0.104 0.000 0.968 195 R CB -0.813 29.454 30.300 -0.055 0.000 0.861 195 R HN 0.532 nan 8.270 nan 0.000 0.440 196 G N 1.273 110.048 108.800 -0.042 0.000 2.476 196 G HA2 -0.264 3.698 3.960 0.002 0.000 0.218 196 G HA3 -0.264 3.698 3.960 0.002 0.000 0.218 196 G C 1.450 176.367 174.900 0.028 0.000 1.164 196 G CA 1.233 46.335 45.100 0.003 0.000 0.768 196 G HN 0.324 nan 8.290 nan 0.000 0.560 197 I N 1.122 121.717 120.570 0.042 0.000 2.385 197 I HA -0.093 4.078 4.170 0.002 0.000 0.244 197 I C 3.181 179.386 176.117 0.147 0.000 1.089 197 I CA 1.204 62.581 61.300 0.129 0.000 1.410 197 I CB -0.383 37.778 38.000 0.268 0.000 1.117 197 I HN 0.310 nan 8.210 nan 0.000 0.429 198 S N 0.445 116.221 115.700 0.127 0.000 2.383 198 S HA -0.239 4.232 4.470 0.002 0.000 0.229 198 S C 1.648 176.291 174.600 0.071 0.000 1.030 198 S CA 1.512 59.792 58.200 0.133 0.000 1.002 198 S CB -0.580 62.654 63.200 0.057 0.000 0.829 198 S HN 0.352 nan 8.310 nan 0.000 0.467 199 D N 1.647 122.066 120.400 0.033 0.000 2.149 199 D HA 0.017 4.659 4.640 0.002 0.000 0.198 199 D C 1.812 178.138 176.300 0.042 0.000 0.990 199 D CA 0.905 54.920 54.000 0.025 0.000 0.839 199 D CB -0.356 40.450 40.800 0.009 0.000 0.948 199 D HN 0.450 nan 8.370 nan 0.000 0.460 200 I N 0.323 120.929 120.570 0.060 0.000 2.454 200 I HA -0.224 3.947 4.170 0.002 0.000 0.254 200 I C 2.056 178.220 176.117 0.079 0.000 1.156 200 I CA 0.740 62.081 61.300 0.068 0.000 1.433 200 I CB 0.052 38.098 38.000 0.078 0.000 1.082 200 I HN 0.001 nan 8.210 nan 0.000 0.432 201 I N -0.278 120.350 120.570 0.096 0.000 2.628 201 I HA -0.124 4.047 4.170 0.002 0.000 0.255 201 I C 2.234 178.391 176.117 0.066 0.000 1.119 201 I CA 0.531 61.895 61.300 0.108 0.000 1.448 201 I CB -0.110 37.989 38.000 0.165 0.000 1.133 201 I HN -0.004 nan 8.210 nan 0.000 0.438 202 K N 1.205 121.636 120.400 0.050 0.000 2.137 202 K HA 0.120 4.441 4.320 0.002 0.000 0.202 202 K C 0.781 177.390 176.600 0.015 0.000 1.052 202 K CA 0.909 57.209 56.287 0.022 0.000 0.961 202 K CB -0.091 32.415 32.500 0.010 0.000 0.741 202 K HN 0.239 nan 8.250 nan 0.000 0.452 203 R N 1.197 121.708 120.500 0.018 0.000 3.220 203 R HA 0.256 4.597 4.340 0.002 0.000 0.324 203 R C -2.565 173.744 176.300 0.015 0.000 1.283 203 R CA -1.624 54.483 56.100 0.011 0.000 1.387 203 R CB 0.566 30.868 30.300 0.003 0.000 1.413 203 R HN -0.014 nan 8.270 nan 0.000 0.610 204 P HA -0.098 nan 4.420 nan 0.000 0.267 204 P C 0.391 177.698 177.300 0.012 0.000 1.195 204 P CA 0.458 63.571 63.100 0.022 0.000 0.773 204 P CB 0.802 32.516 31.700 0.024 0.000 0.837 205 G N 0.745 109.550 108.800 0.009 0.000 2.736 205 G HA2 0.262 4.223 3.960 0.002 0.000 0.229 205 G HA3 0.262 4.223 3.960 0.002 0.000 0.229 205 G C 0.815 175.705 174.900 -0.016 0.000 1.380 205 G CA -0.568 44.531 45.100 -0.001 0.000 1.040 205 G HN 0.494 nan 8.290 nan 0.000 0.568 206 M N -0.924 118.656 119.600 -0.033 0.000 2.117 206 M HA 0.084 4.565 4.480 0.002 0.000 0.262 206 M C 0.095 176.345 176.300 -0.083 0.000 1.065 206 M CA 1.357 56.628 55.300 -0.049 0.000 1.114 206 M CB -0.087 32.479 32.600 -0.058 0.000 1.361 206 M HN 0.074 nan 8.290 nan 0.000 0.408 207 I N 2.126 122.603 120.570 -0.156 0.000 2.354 207 I HA 0.255 4.426 4.170 0.002 0.000 0.292 207 I C -0.774 175.279 176.117 -0.106 0.000 0.989 207 I CA -0.576 60.582 61.300 -0.237 0.000 1.188 207 I CB 0.512 38.124 38.000 -0.647 0.000 1.342 207 I HN 0.344 nan 8.210 nan 0.000 0.457 208 N N 5.099 123.778 118.700 -0.036 0.000 2.321 208 N HA 0.664 5.405 4.740 0.002 0.000 0.290 208 N C -1.442 174.099 175.510 0.051 0.000 1.212 208 N CA -0.719 52.344 53.050 0.021 0.000 0.767 208 N CB 2.016 40.522 38.487 0.031 0.000 1.494 208 N HN 0.167 nan 8.380 nan 0.000 0.479 209 V N 0.821 120.774 119.914 0.066 0.000 2.581 209 V HA 0.450 4.571 4.120 0.002 0.000 0.303 209 V C -0.561 175.580 176.094 0.078 0.000 1.041 209 V CA -0.510 61.834 62.300 0.073 0.000 0.907 209 V CB 1.371 33.239 31.823 0.075 0.000 0.994 209 V HN 1.024 nan 8.190 nan 0.000 0.442 210 D N 2.202 122.651 120.400 0.082 0.000 2.627 210 D HA 0.202 4.843 4.640 0.002 0.000 0.259 210 D C 0.969 177.356 176.300 0.145 0.000 1.164 210 D CA -0.730 53.339 54.000 0.115 0.000 1.087 210 D CB 0.631 41.495 40.800 0.108 0.000 1.217 210 D HN 0.299 nan 8.370 nan 0.000 0.630 211 F N 0.279 120.239 119.950 0.017 0.000 2.134 211 F HA -0.026 4.502 4.527 0.002 0.000 0.299 211 F C 2.383 178.188 175.800 0.007 0.000 1.097 211 F CA 1.808 59.814 58.000 0.010 0.000 1.264 211 F CB -0.058 38.943 39.000 0.002 0.000 1.001 211 F HN 0.418 nan 8.300 nan 0.000 0.479 212 A N -0.016 122.840 122.820 0.060 0.000 1.877 212 A HA -0.221 4.101 4.320 0.002 0.000 0.216 212 A C 2.011 179.551 177.584 -0.073 0.000 1.186 212 A CA 2.033 54.052 52.037 -0.030 0.000 0.620 212 A CB -0.999 18.021 19.000 0.033 0.000 0.822 212 A HN 0.402 nan 8.150 nan 0.000 0.443 213 D N -0.258 120.128 120.400 -0.023 0.000 2.104 213 D HA -0.122 4.519 4.640 0.002 0.000 0.194 213 D C 2.149 178.414 176.300 -0.059 0.000 0.994 213 D CA 1.657 55.645 54.000 -0.019 0.000 0.830 213 D CB -0.413 40.399 40.800 0.020 0.000 0.959 213 D HN 0.212 nan 8.370 nan 0.000 0.452 214 V N 1.150 121.011 119.914 -0.088 0.000 2.261 214 V HA -0.238 3.883 4.120 0.002 0.000 0.246 214 V C 2.526 178.493 176.094 -0.211 0.000 1.047 214 V CA 1.537 63.764 62.300 -0.121 0.000 1.015 214 V CB -0.414 31.345 31.823 -0.107 0.000 0.642 214 V HN 0.149 nan 8.190 nan 0.000 0.446 215 K N -0.502 119.667 120.400 -0.384 0.000 2.077 215 K HA -0.262 4.059 4.320 0.002 0.000 0.213 215 K C 2.189 178.672 176.600 -0.195 0.000 1.051 215 K CA 2.306 58.363 56.287 -0.384 0.000 0.929 215 K CB -0.440 31.784 32.500 -0.461 0.000 0.715 215 K HN 0.543 nan 8.250 nan 0.000 0.451 216 T N 0.697 115.167 114.554 -0.140 0.000 2.529 216 T HA -0.172 4.180 4.350 0.002 0.000 0.261 216 T C 1.795 176.458 174.700 -0.062 0.000 1.110 216 T CA 2.301 64.353 62.100 -0.080 0.000 1.192 216 T CB -0.426 68.412 68.868 -0.051 0.000 0.864 216 T HN 0.252 nan 8.240 nan 0.000 0.407 217 V N -0.769 119.114 119.914 -0.051 0.000 3.026 217 V HA -0.010 4.111 4.120 0.002 0.000 0.265 217 V C 2.014 178.086 176.094 -0.037 0.000 1.121 217 V CA 1.693 63.974 62.300 -0.032 0.000 1.142 217 V CB -0.853 30.959 31.823 -0.018 0.000 0.730 217 V HN 0.345 nan 8.190 nan 0.000 0.503 218 M N 0.097 119.659 119.600 -0.063 0.000 2.638 218 M HA 0.383 4.864 4.480 0.002 0.000 0.256 218 M C 1.245 177.502 176.300 -0.073 0.000 1.282 218 M CA 0.548 55.810 55.300 -0.063 0.000 1.155 218 M CB 0.741 33.293 32.600 -0.079 0.000 1.345 218 M HN 0.322 nan 8.290 nan 0.000 0.523 219 S N 1.758 117.402 115.700 -0.093 0.000 2.537 219 S HA -0.005 4.466 4.470 0.002 0.000 0.286 219 S C 0.132 174.701 174.600 -0.053 0.000 1.299 219 S CA 0.174 58.324 58.200 -0.083 0.000 1.067 219 S CB -0.149 62.996 63.200 -0.093 0.000 0.864 219 S HN 0.487 nan 8.310 nan 0.000 0.494 220 E N 2.867 123.041 120.200 -0.043 0.000 2.122 220 E HA -0.231 4.121 4.350 0.002 0.000 0.198 220 E C 0.429 177.015 176.600 -0.023 0.000 1.352 220 E CA 0.420 56.803 56.400 -0.029 0.000 0.705 220 E CB -0.603 29.082 29.700 -0.025 0.000 1.084 220 E HN 0.592 nan 8.360 nan 0.000 0.337 221 M N -1.065 118.521 119.600 -0.023 0.000 2.691 221 M HA 0.113 4.594 4.480 0.002 0.000 0.261 221 M C 1.256 177.550 176.300 -0.011 0.000 1.227 221 M CA 1.498 56.788 55.300 -0.016 0.000 1.197 221 M CB -0.551 32.040 32.600 -0.016 0.000 1.294 221 M HN 0.344 nan 8.290 nan 0.000 0.508 222 G N 2.271 111.064 108.800 -0.012 0.000 3.051 222 G HA2 -0.133 3.828 3.960 0.002 0.000 0.686 222 G HA3 -0.133 3.828 3.960 0.002 0.000 0.686 222 G C -0.212 174.686 174.900 -0.004 0.000 1.461 222 G CA 0.004 45.099 45.100 -0.008 0.000 1.129 222 G HN 0.523 nan 8.290 nan 0.000 0.601 223 M N -1.261 118.338 119.600 -0.001 0.000 4.027 223 M HA 0.217 4.698 4.480 0.002 0.000 0.157 223 M C 0.362 176.664 176.300 0.004 0.000 1.529 223 M CA 1.333 56.634 55.300 0.001 0.000 1.091 223 M CB -1.192 31.407 32.600 -0.001 0.000 1.345 223 M HN 2.599 nan 8.290 nan 0.000 0.214 224 A N 5.093 127.918 122.820 0.008 0.000 2.485 224 A HA 1.054 5.375 4.320 0.002 0.000 0.292 224 A C -0.689 176.901 177.584 0.011 0.000 1.147 224 A CA -0.867 51.177 52.037 0.011 0.000 0.750 224 A CB 1.782 20.792 19.000 0.018 0.000 1.331 224 A HN 0.718 nan 8.150 nan 0.000 0.419 225 M N 0.021 119.628 119.600 0.010 0.000 2.618 225 M HA 0.631 5.112 4.480 0.002 0.000 0.281 225 M C -0.968 175.337 176.300 0.008 0.000 1.267 225 M CA -0.395 54.908 55.300 0.006 0.000 0.845 225 M CB 1.783 34.384 32.600 0.002 0.000 1.732 225 M HN 1.041 nan 8.290 nan 0.000 0.461 226 M N -0.207 119.396 119.600 0.005 0.000 2.644 226 M HA 0.975 5.456 4.480 0.002 0.000 0.273 226 M C -0.839 175.459 176.300 -0.004 0.000 1.253 226 M CA -0.408 54.894 55.300 0.003 0.000 0.852 226 M CB 2.440 35.048 32.600 0.012 0.000 1.708 226 M HN 0.637 nan 8.290 nan 0.000 0.471 227 G N 0.053 108.847 108.800 -0.010 0.000 2.733 227 G HA2 0.703 4.664 3.960 0.002 0.000 0.297 227 G HA3 0.703 4.664 3.960 0.002 0.000 0.297 227 G C -1.699 173.189 174.900 -0.020 0.000 1.422 227 G CA -0.705 44.386 45.100 -0.016 0.000 0.942 227 G HN 0.843 nan 8.290 nan 0.000 0.510 228 T N -0.311 114.231 114.554 -0.020 0.000 2.940 228 T HA 0.850 5.201 4.350 0.002 0.000 0.288 228 T C 0.177 174.851 174.700 -0.044 0.000 1.033 228 T CA -0.318 61.768 62.100 -0.024 0.000 1.033 228 T CB 2.056 70.914 68.868 -0.017 0.000 1.079 228 T HN 1.104 nan 8.240 nan 0.000 0.496 229 G N -0.860 107.909 108.800 -0.051 0.000 2.706 229 G HA2 0.532 4.493 3.960 0.002 0.000 0.297 229 G HA3 0.532 4.493 3.960 0.002 0.000 0.297 229 G C -1.335 173.508 174.900 -0.096 0.000 1.403 229 G CA -0.605 44.455 45.100 -0.067 0.000 0.954 229 G HN 0.965 nan 8.290 nan 0.000 0.500 230 C N 2.245 121.464 119.300 -0.135 0.000 3.296 230 C HA 0.787 5.248 4.460 0.002 0.000 0.317 230 C C 0.499 175.427 174.990 -0.103 0.000 1.040 230 C CA 0.251 59.141 59.018 -0.214 0.000 1.352 230 C CB -0.921 26.444 27.740 -0.624 0.000 1.797 230 C HN 1.205 nan 8.230 nan 0.000 0.552 231 A N 3.608 126.417 122.820 -0.018 0.000 2.326 231 A HA 1.026 5.348 4.320 0.002 0.000 0.303 231 A C 0.206 177.812 177.584 0.037 0.000 1.164 231 A CA 0.307 52.344 52.037 0.001 0.000 0.929 231 A CB 1.172 20.172 19.000 -0.001 0.000 1.363 231 A HN 2.022 nan 8.150 nan 0.000 0.498 232 S N -2.631 113.086 115.700 0.027 0.000 2.611 232 S HA 0.791 5.262 4.470 0.002 0.000 0.268 232 S C -0.155 174.458 174.600 0.022 0.000 1.156 232 S CA 0.255 58.475 58.200 0.034 0.000 0.817 232 S CB 0.690 63.914 63.200 0.040 0.000 1.122 232 S HN 2.837 nan 8.310 nan 0.000 0.466 233 G N 1.105 109.918 108.800 0.021 0.000 2.655 233 G HA2 0.049 4.010 3.960 0.002 0.000 0.680 233 G HA3 0.049 4.010 3.960 0.002 0.000 0.680 233 G C -1.973 172.936 174.900 0.015 0.000 1.302 233 G CA -0.189 44.920 45.100 0.016 0.000 0.872 233 G HN 0.811 nan 8.290 nan 0.000 0.540 234 P HA -0.122 nan 4.420 nan 0.000 0.219 234 P C 0.824 178.131 177.300 0.012 0.000 1.144 234 P CA 1.839 64.946 63.100 0.012 0.000 0.806 234 P CB 0.060 31.766 31.700 0.010 0.000 0.771 235 N N -1.361 117.346 118.700 0.011 0.000 2.299 235 N HA 0.078 4.820 4.740 0.002 0.000 0.246 235 N C 1.477 176.993 175.510 0.009 0.000 1.254 235 N CA -0.345 52.711 53.050 0.010 0.000 0.879 235 N CB -0.024 38.467 38.487 0.007 0.000 1.214 235 N HN 0.005 nan 8.380 nan 0.000 0.510 236 R N -0.508 120.001 120.500 0.015 0.000 2.204 236 R HA -0.181 4.160 4.340 0.002 0.000 0.253 236 R C 1.547 177.856 176.300 0.014 0.000 1.172 236 R CA 1.606 57.717 56.100 0.019 0.000 0.994 236 R CB -0.508 29.811 30.300 0.031 0.000 0.874 236 R HN 0.122 nan 8.270 nan 0.000 0.462 237 A N 2.187 125.013 122.820 0.011 0.000 1.821 237 A HA -0.179 4.143 4.320 0.002 0.000 0.215 237 A C 2.317 179.893 177.584 -0.014 0.000 1.216 237 A CA 1.446 53.484 52.037 0.002 0.000 0.615 237 A CB -0.820 18.182 19.000 0.004 0.000 0.862 237 A HN 0.427 nan 8.150 nan 0.000 0.450 238 R N 0.017 120.509 120.500 -0.013 0.000 2.133 238 R HA -0.262 4.079 4.340 0.002 0.000 0.245 238 R C 2.055 178.342 176.300 -0.023 0.000 1.137 238 R CA 2.342 58.431 56.100 -0.018 0.000 0.947 238 R CB -0.517 29.780 30.300 -0.005 0.000 0.865 238 R HN 0.748 nan 8.270 nan 0.000 0.437 239 E N -0.128 120.064 120.200 -0.013 0.000 2.013 239 E HA -0.229 4.122 4.350 0.002 0.000 0.202 239 E C 2.059 178.643 176.600 -0.026 0.000 1.018 239 E CA 1.474 57.865 56.400 -0.015 0.000 0.834 239 E CB -0.327 29.369 29.700 -0.008 0.000 0.770 239 E HN 0.542 nan 8.360 nan 0.000 0.459 240 A N 0.785 123.592 122.820 -0.021 0.000 1.997 240 A HA -0.261 4.060 4.320 0.002 0.000 0.221 240 A C 2.346 179.902 177.584 -0.046 0.000 1.172 240 A CA 2.275 54.296 52.037 -0.027 0.000 0.645 240 A CB -0.984 18.017 19.000 0.001 0.000 0.813 240 A HN 0.247 nan 8.150 nan 0.000 0.454 241 T N -0.358 114.161 114.554 -0.058 0.000 2.770 241 T HA -0.081 4.271 4.350 0.002 0.000 0.263 241 T C 1.830 176.456 174.700 -0.124 0.000 1.039 241 T CA 1.244 63.284 62.100 -0.100 0.000 1.142 241 T CB -0.228 68.568 68.868 -0.120 0.000 0.868 241 T HN 0.528 nan 8.240 nan 0.000 0.435 242 E N 1.857 122.001 120.200 -0.093 0.000 2.033 242 E HA -0.182 4.169 4.350 0.002 0.000 0.199 242 E C 2.618 179.178 176.600 -0.067 0.000 1.011 242 E CA 1.475 57.830 56.400 -0.075 0.000 0.815 242 E CB -0.873 28.812 29.700 -0.026 0.000 0.755 242 E HN 0.497 nan 8.360 nan 0.000 0.451 243 A N 1.792 124.581 122.820 -0.051 0.000 1.927 243 A HA -0.229 4.092 4.320 0.002 0.000 0.220 243 A C 2.467 180.019 177.584 -0.054 0.000 1.185 243 A CA 2.827 54.837 52.037 -0.045 0.000 0.639 243 A CB -0.803 18.169 19.000 -0.046 0.000 0.820 243 A HN 0.319 nan 8.150 nan 0.000 0.451 244 A N -0.208 122.570 122.820 -0.069 0.000 1.841 244 A HA -0.091 4.230 4.320 0.002 0.000 0.216 244 A C 2.015 179.553 177.584 -0.076 0.000 1.199 244 A CA 1.850 53.845 52.037 -0.070 0.000 0.621 244 A CB -0.730 18.221 19.000 -0.081 0.000 0.835 244 A HN 0.450 nan 8.150 nan 0.000 0.445 245 I N -0.165 120.334 120.570 -0.118 0.000 2.163 245 I HA -0.224 3.948 4.170 0.002 0.000 0.243 245 I C 2.307 178.399 176.117 -0.040 0.000 1.085 245 I CA 1.432 62.665 61.300 -0.111 0.000 1.347 245 I CB -0.439 37.430 38.000 -0.218 0.000 1.044 245 I HN 0.214 nan 8.210 nan 0.000 0.408 246 R N 0.942 121.423 120.500 -0.031 0.000 2.369 246 R HA -0.062 4.279 4.340 0.002 0.000 0.200 246 R C 0.682 176.977 176.300 -0.008 0.000 1.046 246 R CA -0.029 56.069 56.100 -0.003 0.000 1.057 246 R CB -0.945 29.355 30.300 0.000 0.000 0.888 246 R HN 0.381 nan 8.270 nan 0.000 0.474 247 N N 1.622 120.311 118.700 -0.018 0.000 2.483 247 N HA -0.012 4.729 4.740 0.002 0.000 0.264 247 N C -1.888 173.618 175.510 -0.007 0.000 1.197 247 N CA -1.501 51.539 53.050 -0.015 0.000 0.927 247 N CB 1.437 39.911 38.487 -0.021 0.000 1.065 247 N HN -0.196 nan 8.380 nan 0.000 0.461 248 P HA -0.114 nan 4.420 nan 0.000 0.216 248 P C 1.328 178.625 177.300 -0.005 0.000 1.153 248 P CA 1.204 64.303 63.100 -0.001 0.000 0.858 248 P CB 0.165 31.866 31.700 0.001 0.000 0.789 249 L N -2.215 119.003 121.223 -0.008 0.000 2.651 249 L HA -0.136 4.206 4.340 0.002 0.000 0.236 249 L C 1.122 177.987 176.870 -0.009 0.000 1.173 249 L CA 0.703 55.536 54.840 -0.012 0.000 0.843 249 L CB -0.453 41.599 42.059 -0.011 0.000 0.964 249 L HN 0.052 nan 8.230 nan 0.000 0.454 250 L N -1.601 119.619 121.223 -0.005 0.000 3.393 250 L HA 0.167 4.508 4.340 0.002 0.000 0.319 250 L C 1.422 178.297 176.870 0.008 0.000 1.309 250 L CA 0.361 55.201 54.840 0.000 0.000 0.962 250 L CB 0.374 42.431 42.059 -0.004 0.000 1.391 250 L HN -0.021 nan 8.230 nan 0.000 0.607 251 E N -0.213 119.990 120.200 0.005 0.000 2.028 251 E HA -0.096 4.256 4.350 0.002 0.000 0.191 251 E C 0.106 176.714 176.600 0.012 0.000 0.988 251 E CA 1.243 57.648 56.400 0.009 0.000 0.799 251 E CB 0.346 30.049 29.700 0.005 0.000 0.755 251 E HN 0.458 nan 8.360 nan 0.000 0.447 252 D N 0.713 121.117 120.400 0.007 0.000 2.722 252 D HA 0.057 4.698 4.640 0.002 0.000 0.239 252 D C -0.695 175.610 176.300 0.008 0.000 1.249 252 D CA 0.031 54.035 54.000 0.006 0.000 0.830 252 D CB 1.111 41.911 40.800 0.001 0.000 1.025 252 D HN -0.041 nan 8.370 nan 0.000 0.486 253 V N 1.090 121.013 119.914 0.015 0.000 2.448 253 V HA 0.211 4.333 4.120 0.002 0.000 0.295 253 V C -0.438 175.673 176.094 0.029 0.000 1.025 253 V CA -0.876 61.435 62.300 0.017 0.000 0.859 253 V CB 1.868 33.700 31.823 0.015 0.000 0.988 253 V HN 0.076 nan 8.190 nan 0.000 0.431 254 N N 5.470 124.184 118.700 0.024 0.000 2.719 254 N HA 0.161 4.903 4.740 0.002 0.000 0.243 254 N C 0.783 176.315 175.510 0.037 0.000 1.104 254 N CA -0.655 52.412 53.050 0.028 0.000 0.981 254 N CB 0.641 39.136 38.487 0.013 0.000 1.290 254 N HN 0.690 nan 8.380 nan 0.000 0.513 255 L N 2.057 123.316 121.223 0.061 0.000 2.197 255 L HA -0.270 4.071 4.340 0.002 0.000 0.215 255 L C 2.553 179.460 176.870 0.061 0.000 1.095 255 L CA 1.405 56.286 54.840 0.070 0.000 0.764 255 L CB -0.520 41.610 42.059 0.118 0.000 0.897 255 L HN 0.625 nan 8.230 nan 0.000 0.436 256 Q N -0.480 119.351 119.800 0.051 0.000 2.181 256 Q HA -0.143 4.198 4.340 0.002 0.000 0.205 256 Q C 2.317 178.330 176.000 0.021 0.000 0.980 256 Q CA 1.620 57.443 55.803 0.033 0.000 0.862 256 Q CB -0.655 28.090 28.738 0.011 0.000 0.905 256 Q HN 0.633 nan 8.270 nan 0.000 0.429 257 G N 0.798 109.608 108.800 0.017 0.000 2.408 257 G HA2 0.075 4.036 3.960 0.002 0.000 0.215 257 G HA3 0.075 4.036 3.960 0.002 0.000 0.215 257 G C 0.540 175.447 174.900 0.011 0.000 1.156 257 G CA 0.395 45.499 45.100 0.006 0.000 0.793 257 G HN 0.432 nan 8.290 nan 0.000 0.535 258 A N 0.398 123.229 122.820 0.019 0.000 2.573 258 A HA 0.259 4.580 4.320 0.002 0.000 0.250 258 A C 1.452 179.049 177.584 0.021 0.000 1.049 258 A CA 0.150 52.198 52.037 0.018 0.000 0.767 258 A CB 0.062 19.075 19.000 0.022 0.000 0.965 258 A HN 0.460 nan 8.150 nan 0.000 0.514 259 R N 2.219 122.728 120.500 0.015 0.000 2.148 259 R HA 0.063 4.404 4.340 0.002 0.000 0.223 259 R C 1.034 177.347 176.300 0.022 0.000 1.088 259 R CA 1.065 57.177 56.100 0.020 0.000 0.985 259 R CB 0.208 30.515 30.300 0.012 0.000 0.880 259 R HN 0.767 nan 8.270 nan 0.000 0.451 260 G N -0.147 108.661 108.800 0.014 0.000 2.638 260 G HA2 0.562 4.523 3.960 0.002 0.000 0.302 260 G HA3 0.562 4.523 3.960 0.002 0.000 0.302 260 G C -1.249 173.658 174.900 0.011 0.000 1.365 260 G CA -0.454 44.652 45.100 0.011 0.000 0.987 260 G HN -0.103 nan 8.290 nan 0.000 0.495 261 I N 1.814 122.390 120.570 0.010 0.000 2.466 261 I HA 0.443 4.614 4.170 0.002 0.000 0.289 261 I C -1.086 175.032 176.117 0.002 0.000 1.026 261 I CA -0.769 60.534 61.300 0.006 0.000 1.078 261 I CB 1.772 39.776 38.000 0.005 0.000 1.249 261 I HN 0.363 nan 8.210 nan 0.000 0.429 262 L N 7.827 129.052 121.223 0.003 0.000 2.362 262 L HA 0.714 5.055 4.340 0.002 0.000 0.275 262 L C -0.978 175.894 176.870 0.004 0.000 0.998 262 L CA -0.364 54.481 54.840 0.008 0.000 0.820 262 L CB 1.882 43.951 42.059 0.018 0.000 1.270 262 L HN 0.294 nan 8.230 nan 0.000 0.415 263 V N 4.286 124.202 119.914 0.003 0.000 2.735 263 V HA 0.605 4.727 4.120 0.002 0.000 0.310 263 V C -0.742 175.363 176.094 0.018 0.000 1.061 263 V CA -0.810 61.486 62.300 -0.007 0.000 0.913 263 V CB 1.974 33.769 31.823 -0.046 0.000 1.005 263 V HN 0.824 nan 8.190 nan 0.000 0.428 264 N N 3.552 122.264 118.700 0.019 0.000 2.346 264 N HA 0.535 5.276 4.740 0.002 0.000 0.289 264 N C -1.583 173.951 175.510 0.040 0.000 1.027 264 N CA -0.375 52.699 53.050 0.039 0.000 0.864 264 N CB 1.870 40.381 38.487 0.040 0.000 1.370 264 N HN 0.653 nan 8.380 nan 0.000 0.481 265 I N 2.256 122.860 120.570 0.058 0.000 2.382 265 I HA 0.229 4.400 4.170 0.002 0.000 0.286 265 I C -0.148 175.998 176.117 0.047 0.000 1.002 265 I CA -0.408 60.927 61.300 0.059 0.000 1.135 265 I CB 1.908 39.959 38.000 0.085 0.000 1.288 265 I HN 0.306 nan 8.210 nan 0.000 0.448 266 T N 5.737 120.307 114.554 0.027 0.000 2.786 266 T HA 0.813 5.165 4.350 0.002 0.000 0.283 266 T C -0.233 174.436 174.700 -0.052 0.000 0.992 266 T CA -0.472 61.614 62.100 -0.023 0.000 0.954 266 T CB 1.541 70.367 68.868 -0.069 0.000 0.934 266 T HN 0.732 nan 8.240 nan 0.000 0.440 267 A N 2.504 125.301 122.820 -0.039 0.000 2.529 267 A HA 0.952 5.273 4.320 0.002 0.000 0.296 267 A C 0.311 177.877 177.584 -0.030 0.000 1.205 267 A CA -0.570 51.446 52.037 -0.035 0.000 0.671 267 A CB 0.471 19.474 19.000 0.005 0.000 1.301 267 A HN 0.928 nan 8.150 nan 0.000 0.450 268 G N -0.933 107.856 108.800 -0.019 0.000 2.683 268 G HA2 0.444 4.406 3.960 0.002 0.000 0.260 268 G HA3 0.444 4.406 3.960 0.002 0.000 0.260 268 G C -1.858 173.038 174.900 -0.007 0.000 1.238 268 G CA -0.672 44.420 45.100 -0.014 0.000 0.934 268 G HN 0.395 nan 8.290 nan 0.000 0.534 269 P HA 0.005 nan 4.420 nan 0.000 0.236 269 P C 0.944 178.244 177.300 0.000 0.000 1.172 269 P CA 1.087 64.185 63.100 -0.003 0.000 0.759 269 P CB 0.198 31.896 31.700 -0.003 0.000 0.843 270 D N -1.248 119.153 120.400 0.003 0.000 2.354 270 D HA -0.028 4.613 4.640 0.002 0.000 0.209 270 D C 0.832 177.138 176.300 0.011 0.000 1.015 270 D CA -0.117 53.886 54.000 0.006 0.000 0.867 270 D CB -0.526 40.279 40.800 0.008 0.000 0.933 270 D HN 0.084 nan 8.370 nan 0.000 0.520 271 L N 3.027 124.257 121.223 0.013 0.000 2.825 271 L HA 0.002 4.343 4.340 0.002 0.000 0.278 271 L C 0.209 177.093 176.870 0.023 0.000 1.125 271 L CA -0.414 54.441 54.840 0.025 0.000 1.023 271 L CB -0.594 41.483 42.059 0.030 0.000 1.377 271 L HN 0.059 nan 8.230 nan 0.000 0.471 272 S N 5.302 121.019 115.700 0.028 0.000 2.617 272 S HA 0.183 4.655 4.470 0.002 0.000 0.269 272 S C 1.176 175.799 174.600 0.040 0.000 1.292 272 S CA -0.621 57.593 58.200 0.023 0.000 1.010 272 S CB 1.061 64.273 63.200 0.021 0.000 0.944 272 S HN 0.765 nan 8.310 nan 0.000 0.536 273 L N 2.249 123.483 121.223 0.018 0.000 2.127 273 L HA -0.022 4.320 4.340 0.002 0.000 0.211 273 L C 1.997 178.920 176.870 0.088 0.000 1.089 273 L CA 2.587 57.445 54.840 0.030 0.000 0.757 273 L CB -2.154 39.893 42.059 -0.020 0.000 0.899 273 L HN 1.023 nan 8.230 nan 0.000 0.434 274 G N 0.160 108.993 108.800 0.054 0.000 2.586 274 G HA2 -0.349 3.613 3.960 0.002 0.000 0.218 274 G HA3 -0.349 3.613 3.960 0.002 0.000 0.218 274 G C 1.327 176.265 174.900 0.063 0.000 1.216 274 G CA 1.020 46.150 45.100 0.050 0.000 0.786 274 G HN 0.549 nan 8.290 nan 0.000 0.583 275 E N -0.582 119.656 120.200 0.064 0.000 2.049 275 E HA -0.225 4.127 4.350 0.002 0.000 0.198 275 E C 2.098 178.741 176.600 0.071 0.000 1.007 275 E CA 1.314 57.748 56.400 0.056 0.000 0.809 275 E CB -0.439 29.293 29.700 0.053 0.000 0.749 275 E HN 0.543 nan 8.360 nan 0.000 0.450 276 Y N 1.948 122.241 120.300 -0.013 0.000 2.096 276 Y HA -0.381 4.170 4.550 0.002 0.000 0.276 276 Y C 2.385 178.274 175.900 -0.019 0.000 1.209 276 Y CA 2.146 60.236 58.100 -0.017 0.000 1.137 276 Y CB -0.324 38.122 38.460 -0.023 0.000 0.956 276 Y HN -0.052 nan 8.280 nan 0.000 0.506 277 S N 0.355 116.102 115.700 0.077 0.000 2.353 277 S HA -0.240 4.231 4.470 0.002 0.000 0.222 277 S C 1.450 176.000 174.600 -0.082 0.000 1.035 277 S CA 1.529 59.724 58.200 -0.009 0.000 1.025 277 S CB -0.609 62.621 63.200 0.050 0.000 0.902 277 S HN 0.584 nan 8.310 nan 0.000 0.440 278 D N 1.366 121.739 120.400 -0.046 0.000 2.106 278 D HA -0.106 4.535 4.640 0.002 0.000 0.191 278 D C 2.082 178.329 176.300 -0.088 0.000 0.997 278 D CA 1.168 55.140 54.000 -0.046 0.000 0.834 278 D CB -0.896 39.891 40.800 -0.022 0.000 0.956 278 D HN 0.237 nan 8.370 nan 0.000 0.448 279 V N 0.778 120.617 119.914 -0.126 0.000 2.250 279 V HA -0.242 3.879 4.120 0.002 0.000 0.250 279 V C 2.507 178.479 176.094 -0.203 0.000 1.060 279 V CA 2.255 64.457 62.300 -0.163 0.000 1.030 279 V CB -1.294 30.416 31.823 -0.190 0.000 0.643 279 V HN 0.330 nan 8.190 nan 0.000 0.445 280 G N -0.194 108.433 108.800 -0.288 0.000 2.403 280 G HA2 -0.203 3.758 3.960 0.002 0.000 0.216 280 G HA3 -0.203 3.758 3.960 0.002 0.000 0.216 280 G C 1.435 176.261 174.900 -0.123 0.000 1.154 280 G CA 0.716 45.668 45.100 -0.247 0.000 0.784 280 G HN 0.508 nan 8.290 nan 0.000 0.538 281 N N 1.011 119.656 118.700 -0.091 0.000 2.043 281 N HA -0.089 4.652 4.740 0.002 0.000 0.193 281 N C 2.288 177.804 175.510 0.011 0.000 1.037 281 N CA 1.066 54.099 53.050 -0.028 0.000 0.851 281 N CB -0.385 38.094 38.487 -0.014 0.000 1.027 281 N HN 0.313 nan 8.380 nan 0.000 0.422 282 I N 1.305 121.872 120.570 -0.005 0.000 2.145 282 I HA -0.281 3.890 4.170 0.002 0.000 0.244 282 I C 2.040 178.173 176.117 0.028 0.000 1.075 282 I CA 0.934 62.253 61.300 0.031 0.000 1.332 282 I CB -0.327 37.628 38.000 -0.075 0.000 1.033 282 I HN 0.076 nan 8.210 nan 0.000 0.410 283 I N 0.745 121.269 120.570 -0.077 0.000 2.076 283 I HA -0.311 3.860 4.170 0.002 0.000 0.237 283 I C 2.462 178.625 176.117 0.076 0.000 1.059 283 I CA 1.660 62.920 61.300 -0.068 0.000 1.317 283 I CB -1.400 36.541 38.000 -0.097 0.000 1.037 283 I HN 0.345 nan 8.210 nan 0.000 0.398 284 E N 0.155 120.381 120.200 0.043 0.000 2.352 284 E HA -0.277 4.075 4.350 0.002 0.000 0.203 284 E C 2.095 178.755 176.600 0.100 0.000 1.024 284 E CA 1.167 57.601 56.400 0.056 0.000 0.842 284 E CB 0.097 29.810 29.700 0.022 0.000 0.753 284 E HN 0.585 nan 8.360 nan 0.000 0.508 285 Q N -1.127 118.784 119.800 0.184 0.000 2.134 285 Q HA -0.058 4.284 4.340 0.002 0.000 0.195 285 Q C 1.674 177.757 176.000 0.138 0.000 0.958 285 Q CA 0.858 56.750 55.803 0.149 0.000 0.840 285 Q CB 0.009 28.840 28.738 0.156 0.000 0.918 285 Q HN 0.278 nan 8.270 nan 0.000 0.467 286 F N 0.974 120.918 119.950 -0.010 0.000 2.451 286 F HA 0.079 4.608 4.527 0.003 0.000 0.299 286 F C 1.111 176.909 175.800 -0.003 0.000 1.101 286 F CA 0.092 58.087 58.000 -0.007 0.000 1.436 286 F CB -0.465 38.529 39.000 -0.010 0.000 1.074 286 F HN -0.062 nan 8.300 nan 0.000 0.553 287 A N -0.033 122.899 122.820 0.187 0.000 2.286 287 A HA 0.508 4.829 4.320 0.002 0.000 0.286 287 A C 0.391 178.023 177.584 0.079 0.000 1.097 287 A CA -0.291 51.810 52.037 0.107 0.000 0.821 287 A CB 0.087 19.134 19.000 0.078 0.000 1.076 287 A HN 0.183 nan 8.150 nan 0.000 0.490 288 S N 0.437 116.180 115.700 0.072 0.000 2.465 288 S HA 0.245 4.716 4.470 0.002 0.000 0.279 288 S C 0.714 175.382 174.600 0.114 0.000 1.201 288 S CA 0.161 58.411 58.200 0.083 0.000 1.053 288 S CB 0.686 63.928 63.200 0.070 0.000 0.953 288 S HN 0.793 nan 8.310 nan 0.000 0.488 289 E N 2.032 122.303 120.200 0.119 0.000 2.279 289 E HA -0.353 3.999 4.350 0.002 0.000 0.205 289 E C 0.830 177.452 176.600 0.037 0.000 1.028 289 E CA 2.194 58.637 56.400 0.072 0.000 0.830 289 E CB -0.687 29.044 29.700 0.052 0.000 0.736 289 E HN 0.905 nan 8.360 nan 0.000 0.478 290 H N 1.030 120.103 119.070 0.005 0.000 2.448 290 H HA 0.338 4.895 4.556 0.002 0.000 0.292 290 H C 0.822 176.153 175.328 0.005 0.000 1.035 290 H CA 0.552 56.602 56.048 0.004 0.000 1.349 290 H CB -0.239 29.525 29.762 0.002 0.000 1.425 290 H HN 0.329 nan 8.280 nan 0.000 0.539 291 A N 1.051 123.950 122.820 0.132 0.000 2.587 291 A HA 0.105 4.426 4.320 0.002 0.000 0.233 291 A C 0.714 178.324 177.584 0.044 0.000 1.049 291 A CA 0.785 52.866 52.037 0.072 0.000 0.754 291 A CB -0.225 18.810 19.000 0.059 0.000 0.977 291 A HN 0.388 nan 8.150 nan 0.000 0.509 292 T N 2.150 116.723 114.554 0.031 0.000 2.738 292 T HA 0.487 4.838 4.350 0.002 0.000 0.298 292 T C -0.498 174.210 174.700 0.014 0.000 0.962 292 T CA -0.550 61.560 62.100 0.017 0.000 0.972 292 T CB -0.261 68.614 68.868 0.012 0.000 0.928 292 T HN 0.593 nan 8.240 nan 0.000 0.474 293 V N 5.651 125.572 119.914 0.012 0.000 2.370 293 V HA 0.529 4.651 4.120 0.002 0.000 0.283 293 V C -0.009 176.091 176.094 0.010 0.000 1.023 293 V CA -0.887 61.417 62.300 0.007 0.000 0.857 293 V CB 1.289 33.113 31.823 0.002 0.000 0.985 293 V HN 0.757 nan 8.190 nan 0.000 0.443 294 K N 3.716 124.123 120.400 0.012 0.000 2.425 294 K HA 0.641 4.962 4.320 0.002 0.000 0.259 294 K C -1.014 175.607 176.600 0.034 0.000 0.978 294 K CA -0.228 56.076 56.287 0.028 0.000 0.883 294 K CB 1.734 34.248 32.500 0.024 0.000 1.110 294 K HN 0.492 nan 8.250 nan 0.000 0.436 295 V N 2.397 122.347 119.914 0.059 0.000 2.459 295 V HA 0.804 4.925 4.120 0.002 0.000 0.295 295 V C 0.430 176.647 176.094 0.205 0.000 1.029 295 V CA -0.782 61.557 62.300 0.065 0.000 0.874 295 V CB 1.672 33.443 31.823 -0.087 0.000 0.985 295 V HN 0.811 nan 8.190 nan 0.000 0.438 296 G N 2.230 111.138 108.800 0.179 0.000 2.642 296 G HA2 0.677 4.639 3.960 0.002 0.000 0.293 296 G HA3 0.677 4.639 3.960 0.002 0.000 0.293 296 G C -0.943 174.064 174.900 0.179 0.000 1.341 296 G CA -0.501 44.711 45.100 0.186 0.000 0.916 296 G HN 0.540 nan 8.290 nan 0.000 0.474 297 T N -0.126 114.503 114.554 0.126 0.000 2.888 297 T HA 0.637 4.988 4.350 0.002 0.000 0.284 297 T C -0.476 174.254 174.700 0.050 0.000 1.017 297 T CA -0.332 61.823 62.100 0.091 0.000 1.022 297 T CB 1.831 70.729 68.868 0.050 0.000 1.013 297 T HN 0.374 nan 8.240 nan 0.000 0.465 298 V N 2.950 122.887 119.914 0.038 0.000 2.735 298 V HA 0.596 4.717 4.120 0.002 0.000 0.310 298 V C -0.732 175.365 176.094 0.003 0.000 1.061 298 V CA -0.931 61.381 62.300 0.019 0.000 0.913 298 V CB 2.039 33.870 31.823 0.013 0.000 1.005 298 V HN 0.791 nan 8.190 nan 0.000 0.428 299 I N 3.321 123.889 120.570 -0.003 0.000 2.378 299 I HA 0.637 4.808 4.170 0.002 0.000 0.291 299 I C -0.915 175.191 176.117 -0.020 0.000 0.992 299 I CA 0.239 61.532 61.300 -0.010 0.000 1.154 299 I CB 1.365 39.361 38.000 -0.006 0.000 1.315 299 I HN 0.705 nan 8.210 nan 0.000 0.448 300 D N 5.724 126.105 120.400 -0.030 0.000 2.788 300 D HA 0.496 5.137 4.640 0.002 0.000 0.247 300 D C -0.031 176.250 176.300 -0.032 0.000 1.236 300 D CA -0.192 53.786 54.000 -0.038 0.000 0.898 300 D CB 2.399 43.158 40.800 -0.067 0.000 1.401 300 D HN 0.634 nan 8.370 nan 0.000 0.549 301 A N 3.401 126.208 122.820 -0.022 0.000 1.850 301 A HA -0.035 4.287 4.320 0.002 0.000 0.212 301 A C 1.067 178.640 177.584 -0.017 0.000 1.208 301 A CA 0.677 52.704 52.037 -0.016 0.000 0.609 301 A CB -0.200 18.794 19.000 -0.010 0.000 0.860 301 A HN 0.547 nan 8.150 nan 0.000 0.448 302 D N 0.200 120.590 120.400 -0.016 0.000 2.621 302 D HA 0.117 4.758 4.640 0.002 0.000 0.261 302 D C 0.055 176.343 176.300 -0.020 0.000 1.324 302 D CA 0.733 54.725 54.000 -0.013 0.000 0.965 302 D CB -0.545 40.250 40.800 -0.009 0.000 1.061 302 D HN 0.505 nan 8.370 nan 0.000 0.471 303 M N -0.750 118.834 119.600 -0.026 0.000 2.470 303 M HA 0.406 4.887 4.480 0.002 0.000 0.285 303 M C -0.606 175.682 176.300 -0.021 0.000 1.213 303 M CA -0.761 54.517 55.300 -0.036 0.000 0.901 303 M CB 2.604 35.150 32.600 -0.090 0.000 1.718 303 M HN -0.235 nan 8.290 nan 0.000 0.469 304 R N 1.339 121.836 120.500 -0.005 0.000 2.120 304 R HA 0.373 4.714 4.340 0.002 0.000 0.117 304 R C 0.535 176.841 176.300 0.011 0.000 1.688 304 R CA 1.195 57.298 56.100 0.005 0.000 1.540 304 R CB -0.601 29.707 30.300 0.013 0.000 1.245 304 R HN 0.846 nan 8.270 nan 0.000 0.482 305 D N 0.602 121.015 120.400 0.021 0.000 2.218 305 D HA -0.107 4.534 4.640 0.002 0.000 0.204 305 D C -0.468 175.857 176.300 0.041 0.000 0.976 305 D CA 0.714 54.730 54.000 0.026 0.000 0.853 305 D CB -0.067 40.748 40.800 0.025 0.000 0.939 305 D HN 0.454 nan 8.370 nan 0.000 0.481 306 E N 0.136 120.373 120.200 0.062 0.000 2.442 306 E HA 0.029 4.380 4.350 0.002 0.000 0.262 306 E C -0.408 176.265 176.600 0.122 0.000 1.004 306 E CA -0.158 56.314 56.400 0.120 0.000 0.928 306 E CB 1.003 30.830 29.700 0.210 0.000 0.937 306 E HN 0.232 nan 8.360 nan 0.000 0.446 307 L N 3.488 124.819 121.223 0.180 0.000 2.415 307 L HA 0.322 4.664 4.340 0.002 0.000 0.268 307 L C -1.196 175.829 176.870 0.257 0.000 0.984 307 L CA -0.484 54.445 54.840 0.148 0.000 0.853 307 L CB 1.063 43.167 42.059 0.076 0.000 1.215 307 L HN 0.640 nan 8.230 nan 0.000 0.419 308 H N 4.262 123.334 119.070 0.003 0.000 2.517 308 H HA 0.448 5.004 4.556 0.001 0.000 0.317 308 H C -0.661 174.664 175.328 -0.005 0.000 1.080 308 H CA -1.072 54.975 56.048 -0.001 0.000 1.301 308 H CB 1.978 31.741 29.762 0.002 0.000 1.425 308 H HN 0.320 nan 8.280 nan 0.000 0.471 309 V N 3.548 123.520 119.914 0.097 0.000 2.547 309 V HA 0.258 4.379 4.120 0.002 0.000 0.299 309 V C 0.082 176.190 176.094 0.022 0.000 1.040 309 V CA -0.408 61.914 62.300 0.037 0.000 0.913 309 V CB 1.982 33.799 31.823 -0.010 0.000 0.992 309 V HN 0.862 nan 8.190 nan 0.000 0.449 310 T N 3.483 118.046 114.554 0.014 0.000 2.949 310 T HA 0.425 4.776 4.350 0.002 0.000 0.300 310 T C -0.658 174.039 174.700 -0.006 0.000 0.988 310 T CA -0.351 61.754 62.100 0.008 0.000 0.993 310 T CB 1.454 70.339 68.868 0.028 0.000 0.984 310 T HN 0.673 nan 8.240 nan 0.000 0.442 311 V N 2.795 122.696 119.914 -0.022 0.000 2.612 311 V HA 0.932 5.053 4.120 0.002 0.000 0.301 311 V C -0.998 175.090 176.094 -0.010 0.000 1.046 311 V CA -0.489 61.794 62.300 -0.027 0.000 0.946 311 V CB 1.639 33.427 31.823 -0.057 0.000 1.003 311 V HN 0.649 nan 8.190 nan 0.000 0.459 312 V N 5.234 125.147 119.914 -0.002 0.000 2.488 312 V HA 0.707 4.828 4.120 0.002 0.000 0.293 312 V C 0.292 176.391 176.094 0.007 0.000 1.027 312 V CA -0.123 62.182 62.300 0.009 0.000 0.862 312 V CB 1.249 33.087 31.823 0.025 0.000 1.008 312 V HN 1.312 nan 8.190 nan 0.000 0.428 313 A N 3.705 126.529 122.820 0.007 0.000 2.316 313 A HA 0.708 5.030 4.320 0.002 0.000 0.311 313 A C 0.635 178.225 177.584 0.010 0.000 1.339 313 A CA -0.068 51.974 52.037 0.009 0.000 0.960 313 A CB 0.181 19.187 19.000 0.011 0.000 1.152 313 A HN 0.942 nan 8.150 nan 0.000 0.547 314 T N -0.498 114.061 114.554 0.009 0.000 2.897 314 T HA 0.583 4.934 4.350 0.002 0.000 0.278 314 T C 0.995 175.698 174.700 0.004 0.000 0.981 314 T CA 0.089 62.193 62.100 0.006 0.000 0.973 314 T CB 1.096 69.964 68.868 0.001 0.000 1.092 314 T HN 2.164 nan 8.240 nan 0.000 0.543 315 G N 0.762 109.562 108.800 0.000 0.000 2.421 315 G HA2 -0.190 3.771 3.960 0.002 0.000 0.300 315 G HA3 -0.190 3.771 3.960 0.002 0.000 0.300 315 G C 0.061 174.961 174.900 0.001 0.000 0.974 315 G CA 0.424 45.524 45.100 -0.001 0.000 1.062 315 G HN 0.809 nan 8.290 nan 0.000 0.514 316 L N 0.000 121.224 121.223 0.002 0.000 2.949 316 L HA 0.000 4.341 4.340 0.002 0.000 0.249 316 L CA 0.000 54.841 54.840 0.002 0.000 0.813 316 L CB 0.000 42.061 42.059 0.003 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502