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 1z18_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDIKVAVVGA MSGPVAQYGD QEFTGAEQAV ADINAKGGIK GNKLQIVKYD DATA SEQUENCE DAcDPKQAVA VANKVVNDGI KYVIGHLcSS STQPASDIYE DEGILMITPA DATA SEQUENCE ATAPELTARG YQLILRTTGL DSDQGPTAAK YILEKVKPQR IAIVHDKQQY DATA SEQUENCE GEGLARAVQD GLKKGNANVV FFDGITAGEK DFSTLVARLK KENIDFVYYG DATA SEQUENCE GYHPEMGQIL RQARAAGLKT QFMGPEGVAN VSLSNIAGES AEGLLVTKPK DATA SEQUENCE NYDQVPANKP IVDAIKAKKQ DPSGAFVWTT YAALQSLQAG LNQSDDPAEI DATA SEQUENCE AKYLKANSVD TVMGPLTWDE KGDLKGFEFG VFDWHANGTA TDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 2 D N 3.172 123.573 120.400 0.001 0.000 2.449 2 D HA 0.159 4.798 4.640 -0.000 0.000 0.236 2 D C 0.428 176.737 176.300 0.014 0.000 1.149 2 D CA 0.581 54.583 54.000 0.002 0.000 0.878 2 D CB 0.749 41.550 40.800 0.002 0.000 1.198 2 D HN 0.408 nan 8.370 nan 0.000 0.446 3 I N 1.925 122.505 120.570 0.017 0.000 2.328 3 I HA 0.112 4.281 4.170 -0.000 0.000 0.287 3 I C 0.345 176.502 176.117 0.067 0.000 1.012 3 I CA -0.894 60.437 61.300 0.051 0.000 1.195 3 I CB 1.009 39.023 38.000 0.023 0.000 1.350 3 I HN -0.099 nan 8.210 nan 0.000 0.464 4 K N 4.917 125.371 120.400 0.090 0.000 2.379 4 K HA 0.375 4.695 4.320 -0.000 0.000 0.284 4 K C -0.863 175.819 176.600 0.137 0.000 1.044 4 K CA 0.046 56.382 56.287 0.082 0.000 0.974 4 K CB 0.877 33.410 32.500 0.055 0.000 0.962 4 K HN 0.320 nan 8.250 nan 0.000 0.474 5 V N 3.128 123.099 119.914 0.096 0.000 2.447 5 V HA 0.458 4.578 4.120 -0.000 0.000 0.292 5 V C -0.418 175.718 176.094 0.070 0.000 1.021 5 V CA -1.352 61.006 62.300 0.096 0.000 0.850 5 V CB 1.554 33.395 31.823 0.031 0.000 1.005 5 V HN 0.852 nan 8.190 nan 0.000 0.426 6 A N 4.843 127.711 122.820 0.079 0.000 2.409 6 A HA 0.663 4.983 4.320 -0.000 0.000 0.262 6 A C -0.276 177.342 177.584 0.056 0.000 1.113 6 A CA -0.146 51.985 52.037 0.157 0.000 0.790 6 A CB 0.560 19.625 19.000 0.108 0.000 1.046 6 A HN 0.733 nan 8.150 nan 0.000 0.496 7 V N 4.213 124.183 119.914 0.094 0.000 2.378 7 V HA 0.416 4.536 4.120 -0.000 0.000 0.288 7 V C -0.418 175.713 176.094 0.063 0.000 1.016 7 V CA -0.371 61.861 62.300 -0.114 0.000 0.840 7 V CB 1.397 32.995 31.823 -0.375 0.000 0.994 7 V HN 0.638 nan 8.190 nan 0.000 0.431 8 V N 4.114 123.993 119.914 -0.057 0.000 2.487 8 V HA 1.007 5.127 4.120 -0.000 0.000 0.298 8 V C 0.460 176.521 176.094 -0.055 0.000 1.028 8 V CA 0.014 62.285 62.300 -0.047 0.000 0.860 8 V CB 1.395 32.924 31.823 -0.490 0.000 0.991 8 V HN 1.039 nan 8.190 nan 0.000 0.427 9 G N 2.569 111.469 108.800 0.166 0.000 2.550 9 G HA2 0.644 4.604 3.960 -0.000 0.000 0.293 9 G HA3 0.644 4.604 3.960 -0.000 0.000 0.293 9 G C -1.032 173.979 174.900 0.184 0.000 1.402 9 G CA -0.204 45.001 45.100 0.176 0.000 0.784 9 G HN 1.011 nan 8.290 nan 0.000 0.482 10 A N 0.263 123.173 122.820 0.152 0.000 2.444 10 A HA 0.543 4.863 4.320 -0.000 0.000 0.287 10 A C 1.007 178.625 177.584 0.058 0.000 1.195 10 A CA 0.056 52.149 52.037 0.093 0.000 0.858 10 A CB -0.227 18.819 19.000 0.077 0.000 1.117 10 A HN 0.582 nan 8.150 nan 0.000 0.521 11 M N 1.952 121.545 119.600 -0.013 0.000 2.414 11 M HA 0.073 4.553 4.480 -0.000 0.000 0.251 11 M C 0.684 176.941 176.300 -0.071 0.000 1.116 11 M CA 0.499 55.737 55.300 -0.103 0.000 1.056 11 M CB 0.028 32.481 32.600 -0.244 0.000 1.388 11 M HN 0.841 nan 8.290 nan 0.000 0.487 12 S N -1.042 114.636 115.700 -0.037 0.000 2.720 12 S HA 0.916 5.386 4.470 -0.000 0.000 0.287 12 S C 0.040 174.630 174.600 -0.016 0.000 1.168 12 S CA -0.169 58.014 58.200 -0.029 0.000 0.832 12 S CB 1.806 64.990 63.200 -0.027 0.000 1.166 12 S HN 0.476 nan 8.310 nan 0.000 0.493 13 G N 0.809 109.601 108.800 -0.013 0.000 2.728 13 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.294 13 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.294 13 G C -2.181 172.706 174.900 -0.022 0.000 1.342 13 G CA -0.208 44.887 45.100 -0.009 0.000 0.866 13 G HN 0.720 nan 8.290 nan 0.000 0.534 14 P HA 0.006 nan 4.420 nan 0.000 0.216 14 P C 1.388 178.619 177.300 -0.115 0.000 1.150 14 P CA 2.356 65.426 63.100 -0.050 0.000 0.843 14 P CB -0.061 31.620 31.700 -0.031 0.000 0.787 15 V N -5.190 114.624 119.914 -0.166 0.000 2.804 15 V HA 0.642 4.762 4.120 -0.000 0.000 0.360 15 V C 1.367 177.309 176.094 -0.254 0.000 1.282 15 V CA -0.008 62.081 62.300 -0.350 0.000 1.274 15 V CB -0.472 30.942 31.823 -0.681 0.000 1.415 15 V HN -0.040 nan 8.190 nan 0.000 0.610 16 A N 0.508 123.269 122.820 -0.098 0.000 2.125 16 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 16 A C 2.039 179.614 177.584 -0.014 0.000 1.156 16 A CA 1.950 53.964 52.037 -0.038 0.000 0.671 16 A CB -0.227 18.756 19.000 -0.027 0.000 0.794 16 A HN 0.743 nan 8.150 nan 0.000 0.459 17 Q N -0.908 118.854 119.800 -0.064 0.000 2.170 17 Q HA -0.196 4.144 4.340 -0.000 0.000 0.203 17 Q C 1.469 177.545 176.000 0.127 0.000 0.976 17 Q CA 1.933 57.717 55.803 -0.031 0.000 0.858 17 Q CB -0.588 28.044 28.738 -0.176 0.000 0.907 17 Q HN 0.673 nan 8.270 nan 0.000 0.433 18 Y N -0.584 119.806 120.300 0.151 0.000 2.181 18 Y HA 0.042 4.592 4.550 0.000 0.000 0.288 18 Y C 2.359 178.373 175.900 0.189 0.000 1.146 18 Y CA 1.094 59.328 58.100 0.224 0.000 1.164 18 Y CB -1.150 37.368 38.460 0.097 0.000 0.982 18 Y HN 0.301 nan 8.280 nan 0.000 0.515 19 G N -0.367 108.611 108.800 0.296 0.000 2.403 19 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 19 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 19 G C 1.308 176.413 174.900 0.342 0.000 1.154 19 G CA 0.967 46.262 45.100 0.325 0.000 0.784 19 G HN 0.270 nan 8.290 nan 0.000 0.538 20 D N 0.591 121.114 120.400 0.206 0.000 2.149 20 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 20 D C 2.652 179.066 176.300 0.190 0.000 0.990 20 D CA 0.927 55.024 54.000 0.161 0.000 0.839 20 D CB -0.197 40.657 40.800 0.091 0.000 0.948 20 D HN 0.418 nan 8.370 nan 0.000 0.460 21 Q N 0.333 120.265 119.800 0.219 0.000 2.046 21 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 21 Q C 2.195 178.299 176.000 0.174 0.000 0.975 21 Q CA 0.905 56.830 55.803 0.204 0.000 0.836 21 Q CB -0.087 28.825 28.738 0.290 0.000 0.896 21 Q HN 0.389 nan 8.270 nan 0.000 0.428 22 E N 0.476 120.794 120.200 0.197 0.000 2.038 22 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 22 E C 1.684 178.228 176.600 -0.093 0.000 1.000 22 E CA 1.132 57.548 56.400 0.026 0.000 0.803 22 E CB -0.079 29.587 29.700 -0.058 0.000 0.750 22 E HN 0.255 nan 8.360 nan 0.000 0.448 23 F N 0.920 120.880 119.950 0.016 0.000 2.234 23 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 23 F C 2.669 178.461 175.800 -0.014 0.000 1.087 23 F CA 1.456 59.453 58.000 -0.005 0.000 1.340 23 F CB -0.593 38.405 39.000 -0.004 0.000 1.031 23 F HN 0.059 nan 8.300 nan 0.000 0.500 24 T N -0.650 113.985 114.554 0.135 0.000 2.708 24 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 24 T C 2.380 177.074 174.700 -0.011 0.000 1.037 24 T CA 1.509 63.644 62.100 0.058 0.000 1.146 24 T CB -0.964 67.930 68.868 0.043 0.000 0.865 24 T HN 0.430 nan 8.240 nan 0.000 0.435 25 G N 0.913 109.683 108.800 -0.050 0.000 2.418 25 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.217 25 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.217 25 G C 1.826 176.662 174.900 -0.105 0.000 1.158 25 G CA 0.904 45.956 45.100 -0.080 0.000 0.771 25 G HN 0.569 nan 8.290 nan 0.000 0.545 26 A N 0.812 123.543 122.820 -0.150 0.000 1.902 26 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 26 A C 2.150 179.639 177.584 -0.159 0.000 1.181 26 A CA 1.968 53.883 52.037 -0.204 0.000 0.623 26 A CB -0.396 18.436 19.000 -0.281 0.000 0.818 26 A HN 0.433 nan 8.150 nan 0.000 0.443 27 E N -1.127 119.026 120.200 -0.078 0.000 2.077 27 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 27 E C 2.282 178.855 176.600 -0.045 0.000 0.989 27 E CA 1.479 57.859 56.400 -0.032 0.000 0.800 27 E CB -0.101 29.616 29.700 0.030 0.000 0.746 27 E HN 0.649 nan 8.360 nan 0.000 0.452 28 Q N 0.473 120.255 119.800 -0.029 0.000 2.079 28 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 28 Q C 1.902 177.877 176.000 -0.042 0.000 0.974 28 Q CA 1.718 57.535 55.803 0.025 0.000 0.840 28 Q CB -0.309 28.499 28.738 0.116 0.000 0.898 28 Q HN 0.241 nan 8.270 nan 0.000 0.430 29 A N -0.634 121.987 122.820 -0.331 0.000 1.933 29 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 29 A C 2.234 179.598 177.584 -0.368 0.000 1.175 29 A CA 1.620 53.168 52.037 -0.815 0.000 0.628 29 A CB -0.707 17.494 19.000 -1.331 0.000 0.814 29 A HN 0.270 nan 8.150 nan 0.000 0.444 30 V N -0.400 119.370 119.914 -0.239 0.000 2.548 30 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 30 V C 2.987 179.029 176.094 -0.086 0.000 1.055 30 V CA 1.617 63.830 62.300 -0.146 0.000 1.065 30 V CB -0.946 30.811 31.823 -0.110 0.000 0.681 30 V HN 0.609 nan 8.190 nan 0.000 0.462 31 A N 0.036 122.819 122.820 -0.062 0.000 1.902 31 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 31 A C 1.981 179.559 177.584 -0.009 0.000 1.181 31 A CA 1.988 54.012 52.037 -0.022 0.000 0.623 31 A CB -0.540 18.460 19.000 0.000 0.000 0.818 31 A HN 0.526 nan 8.150 nan 0.000 0.443 32 D N -0.027 120.372 120.400 -0.001 0.000 2.117 32 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 32 D C 1.853 178.158 176.300 0.008 0.000 0.982 32 D CA 1.087 55.109 54.000 0.036 0.000 0.828 32 D CB -0.328 40.546 40.800 0.122 0.000 0.967 32 D HN 0.515 nan 8.370 nan 0.000 0.464 33 I N 1.028 121.577 120.570 -0.036 0.000 2.202 33 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 33 I C 1.985 178.083 176.117 -0.031 0.000 1.091 33 I CA 0.768 62.044 61.300 -0.041 0.000 1.368 33 I CB -0.162 37.789 38.000 -0.082 0.000 1.058 33 I HN -0.091 nan 8.210 nan 0.000 0.410 34 N N 1.187 119.865 118.700 -0.036 0.000 2.120 34 N HA -0.136 4.603 4.740 -0.000 0.000 0.188 34 N C 1.897 177.400 175.510 -0.013 0.000 1.024 34 N CA 1.621 54.655 53.050 -0.026 0.000 0.852 34 N CB -0.492 37.980 38.487 -0.026 0.000 1.003 34 N HN 0.340 nan 8.380 nan 0.000 0.424 35 A N 0.920 123.737 122.820 -0.005 0.000 2.024 35 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 35 A C 1.820 179.408 177.584 0.005 0.000 1.164 35 A CA 1.389 53.428 52.037 0.004 0.000 0.643 35 A CB -0.267 18.741 19.000 0.014 0.000 0.806 35 A HN 0.258 nan 8.150 nan 0.000 0.451 36 K N -1.771 118.632 120.400 0.004 0.000 2.417 36 K HA 0.274 4.594 4.320 -0.000 0.000 0.196 36 K C 0.938 177.537 176.600 -0.002 0.000 1.023 36 K CA 0.466 56.756 56.287 0.006 0.000 1.122 36 K CB 0.160 32.667 32.500 0.012 0.000 0.850 36 K HN 0.621 nan 8.250 nan 0.000 0.521 37 G N 0.346 109.142 108.800 -0.007 0.000 2.211 37 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.201 37 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.201 37 G C 0.565 175.453 174.900 -0.020 0.000 0.997 37 G CA -0.147 44.946 45.100 -0.012 0.000 0.652 37 G HN 0.590 nan 8.290 nan 0.000 0.500 38 G N 0.165 108.950 108.800 -0.025 0.000 2.527 38 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.268 38 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.268 38 G C -0.029 174.844 174.900 -0.045 0.000 1.175 38 G CA 0.229 45.306 45.100 -0.038 0.000 0.962 38 G HN 1.166 nan 8.290 nan 0.000 0.560 39 I N 1.987 122.525 120.570 -0.054 0.000 2.307 39 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 39 I C 0.943 177.031 176.117 -0.049 0.000 1.054 39 I CA -0.163 61.099 61.300 -0.063 0.000 1.218 39 I CB 0.203 38.151 38.000 -0.087 0.000 1.398 39 I HN 0.724 nan 8.210 nan 0.000 0.475 40 K N 4.605 124.981 120.400 -0.041 0.000 3.071 40 K HA -0.262 4.057 4.320 -0.000 0.000 0.262 40 K C 1.098 177.683 176.600 -0.026 0.000 0.977 40 K CA 0.628 56.895 56.287 -0.032 0.000 0.721 40 K CB -1.360 31.118 32.500 -0.036 0.000 1.293 40 K HN 1.117 nan 8.250 nan 0.000 0.475 41 G N -0.854 107.932 108.800 -0.024 0.000 2.284 41 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.230 41 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.230 41 G C -0.127 174.761 174.900 -0.020 0.000 1.021 41 G CA 0.039 45.128 45.100 -0.019 0.000 0.619 41 G HN 0.326 nan 8.290 nan 0.000 0.510 42 N N 1.830 120.515 118.700 -0.025 0.000 2.444 42 N HA 0.401 5.141 4.740 -0.000 0.000 0.271 42 N C 0.084 175.577 175.510 -0.028 0.000 1.069 42 N CA -0.034 53.002 53.050 -0.023 0.000 0.965 42 N CB 1.118 39.592 38.487 -0.022 0.000 1.092 42 N HN 0.256 nan 8.380 nan 0.000 0.476 43 K N 1.830 122.216 120.400 -0.023 0.000 2.185 43 K HA 0.350 4.670 4.320 -0.000 0.000 0.271 43 K C 0.355 176.938 176.600 -0.029 0.000 1.013 43 K CA -0.443 55.828 56.287 -0.027 0.000 0.943 43 K CB 1.180 33.668 32.500 -0.020 0.000 0.998 43 K HN 0.392 nan 8.250 nan 0.000 0.468 44 L N 1.768 122.967 121.223 -0.039 0.000 2.350 44 L HA 0.227 4.567 4.340 -0.000 0.000 0.275 44 L C 0.538 177.393 176.870 -0.026 0.000 1.099 44 L CA -0.258 54.558 54.840 -0.041 0.000 0.808 44 L CB 0.662 42.680 42.059 -0.068 0.000 1.149 44 L HN 0.475 nan 8.230 nan 0.000 0.442 45 Q N 3.550 123.344 119.800 -0.010 0.000 2.327 45 Q HA 0.457 4.797 4.340 -0.000 0.000 0.270 45 Q C -1.089 174.914 176.000 0.005 0.000 1.022 45 Q CA -0.591 55.210 55.803 -0.003 0.000 0.773 45 Q CB 1.777 30.517 28.738 0.003 0.000 1.251 45 Q HN 0.577 nan 8.270 nan 0.000 0.457 46 I N 3.844 124.415 120.570 0.001 0.000 2.441 46 I HA 0.181 4.351 4.170 -0.000 0.000 0.287 46 I C -0.500 175.632 176.117 0.025 0.000 1.049 46 I CA -0.517 60.792 61.300 0.014 0.000 1.381 46 I CB 1.285 39.294 38.000 0.016 0.000 1.409 46 I HN 0.375 nan 8.210 nan 0.000 0.523 47 V N 7.407 127.348 119.914 0.044 0.000 2.378 47 V HA 0.254 4.374 4.120 -0.000 0.000 0.288 47 V C -0.104 175.987 176.094 -0.006 0.000 1.016 47 V CA -0.936 61.355 62.300 -0.015 0.000 0.840 47 V CB 1.419 33.251 31.823 0.015 0.000 0.994 47 V HN 0.629 nan 8.190 nan 0.000 0.431 48 K N 5.306 125.662 120.400 -0.074 0.000 2.227 48 K HA 0.588 4.907 4.320 -0.000 0.000 0.280 48 K C -1.438 175.045 176.600 -0.194 0.000 1.041 48 K CA -0.318 56.000 56.287 0.052 0.000 0.905 48 K CB 0.960 33.491 32.500 0.051 0.000 1.068 48 K HN 0.553 nan 8.250 nan 0.000 0.470 49 Y N 0.662 121.039 120.300 0.129 0.000 2.409 49 Y HA 0.171 4.721 4.550 -0.000 0.000 0.343 49 Y C -0.308 175.616 175.900 0.040 0.000 0.973 49 Y CA -1.108 57.022 58.100 0.050 0.000 1.064 49 Y CB 1.868 40.344 38.460 0.026 0.000 1.207 49 Y HN 0.559 nan 8.280 nan 0.000 0.452 50 D N 2.021 122.504 120.400 0.139 0.000 2.381 50 D HA 0.139 4.779 4.640 -0.000 0.000 0.235 50 D C -0.186 176.166 176.300 0.086 0.000 1.068 50 D CA -0.656 53.382 54.000 0.064 0.000 0.832 50 D CB 0.986 41.777 40.800 -0.014 0.000 1.101 50 D HN 0.664 nan 8.370 nan 0.000 0.515 51 D N 3.126 123.575 120.400 0.082 0.000 2.395 51 D HA 0.131 4.771 4.640 -0.000 0.000 0.213 51 D C 1.117 177.473 176.300 0.093 0.000 1.110 51 D CA 0.254 54.314 54.000 0.101 0.000 0.835 51 D CB -0.173 40.715 40.800 0.147 0.000 0.965 51 D HN 0.424 nan 8.370 nan 0.000 0.505 52 A N -0.495 122.367 122.820 0.070 0.000 2.822 52 A HA -0.333 3.987 4.320 -0.000 0.000 0.279 52 A C 1.483 179.111 177.584 0.074 0.000 1.356 52 A CA 0.748 52.818 52.037 0.056 0.000 0.961 52 A CB -2.675 16.352 19.000 0.043 0.000 0.977 52 A HN 0.864 nan 8.150 nan 0.000 0.650 53 c N -1.610 117.051 118.600 0.102 0.000 4.365 53 c HA -0.147 4.423 4.570 -0.000 0.000 0.299 53 c C 0.270 174.433 174.090 0.122 0.000 1.409 53 c CA 1.421 57.824 56.329 0.124 0.000 2.007 53 c CB -2.403 40.177 42.510 0.117 0.000 1.264 53 c HN 1.147 nan 8.230 nan 0.000 0.777 54 D N -0.967 119.497 120.400 0.107 0.000 2.391 54 D HA 0.467 5.107 4.640 -0.000 0.000 0.245 54 D C -0.952 175.397 176.300 0.082 0.000 1.069 54 D CA -1.722 52.331 54.000 0.088 0.000 0.831 54 D CB 1.577 42.418 40.800 0.069 0.000 1.204 54 D HN 0.009 nan 8.370 nan 0.000 0.503 55 P HA -0.151 nan 4.420 nan 0.000 0.215 55 P C 0.786 178.102 177.300 0.027 0.000 1.153 55 P CA 1.401 64.525 63.100 0.041 0.000 0.853 55 P CB 0.250 31.971 31.700 0.035 0.000 0.788 56 K N -0.356 120.062 120.400 0.030 0.000 2.025 56 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 56 K C 2.212 178.829 176.600 0.029 0.000 1.049 56 K CA 1.316 57.616 56.287 0.021 0.000 0.933 56 K CB -0.409 32.103 32.500 0.021 0.000 0.714 56 K HN 0.268 nan 8.250 nan 0.000 0.438 57 Q N 0.107 119.935 119.800 0.046 0.000 2.291 57 Q HA -0.049 4.291 4.340 -0.000 0.000 0.205 57 Q C 1.977 178.025 176.000 0.080 0.000 0.970 57 Q CA 0.947 56.784 55.803 0.058 0.000 0.876 57 Q CB -0.020 28.756 28.738 0.063 0.000 0.935 57 Q HN 0.308 nan 8.270 nan 0.000 0.455 58 A N 0.350 123.225 122.820 0.091 0.000 1.929 58 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 58 A C 2.286 179.904 177.584 0.056 0.000 1.176 58 A CA 0.799 52.927 52.037 0.152 0.000 0.628 58 A CB -0.377 18.709 19.000 0.144 0.000 0.816 58 A HN 0.185 nan 8.150 nan 0.000 0.444 59 V N 0.099 120.002 119.914 -0.018 0.000 2.295 59 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 59 V C 3.056 179.126 176.094 -0.041 0.000 1.049 59 V CA 1.900 64.156 62.300 -0.074 0.000 1.024 59 V CB -1.284 30.502 31.823 -0.061 0.000 0.648 59 V HN 0.587 nan 8.190 nan 0.000 0.447 60 A N -0.286 122.535 122.820 0.001 0.000 1.940 60 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 60 A C 2.392 179.995 177.584 0.033 0.000 1.176 60 A CA 2.174 54.222 52.037 0.019 0.000 0.631 60 A CB -0.640 18.381 19.000 0.035 0.000 0.814 60 A HN 0.354 nan 8.150 nan 0.000 0.446 61 V N -0.413 119.531 119.914 0.049 0.000 2.323 61 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 61 V C 3.057 179.128 176.094 -0.039 0.000 1.041 61 V CA 1.786 64.104 62.300 0.030 0.000 1.025 61 V CB -1.199 30.664 31.823 0.067 0.000 0.656 61 V HN 0.618 nan 8.190 nan 0.000 0.451 62 A N 0.492 123.304 122.820 -0.014 0.000 1.883 62 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 62 A C 2.022 179.580 177.584 -0.043 0.000 1.186 62 A CA 2.507 54.487 52.037 -0.095 0.000 0.624 62 A CB -0.981 17.726 19.000 -0.489 0.000 0.822 62 A HN 0.695 nan 8.150 nan 0.000 0.444 63 N N -0.826 117.839 118.700 -0.059 0.000 2.166 63 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 63 N C 1.860 177.374 175.510 0.006 0.000 1.019 63 N CA 1.484 54.517 53.050 -0.028 0.000 0.856 63 N CB -0.148 38.324 38.487 -0.026 0.000 0.993 63 N HN 0.610 nan 8.380 nan 0.000 0.426 64 K N 1.003 121.416 120.400 0.021 0.000 2.097 64 K HA -0.054 4.265 4.320 -0.000 0.000 0.205 64 K C 1.740 178.377 176.600 0.061 0.000 1.050 64 K CA 0.728 57.056 56.287 0.068 0.000 0.938 64 K CB 0.110 32.701 32.500 0.152 0.000 0.718 64 K HN -0.039 nan 8.250 nan 0.000 0.442 65 V N 0.672 120.563 119.914 -0.038 0.000 2.307 65 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 65 V C 2.293 178.391 176.094 0.006 0.000 1.045 65 V CA 1.501 63.760 62.300 -0.068 0.000 1.024 65 V CB -0.177 31.552 31.823 -0.158 0.000 0.651 65 V HN 0.150 nan 8.190 nan 0.000 0.449 66 V N 0.684 120.624 119.914 0.042 0.000 2.332 66 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 66 V C 2.281 178.378 176.094 0.005 0.000 1.055 66 V CA 2.653 64.967 62.300 0.024 0.000 1.038 66 V CB -1.031 30.807 31.823 0.024 0.000 0.651 66 V HN 0.701 nan 8.190 nan 0.000 0.450 67 N N 0.188 118.897 118.700 0.016 0.000 2.244 67 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 67 N C 1.259 176.783 175.510 0.023 0.000 1.016 67 N CA 1.321 54.382 53.050 0.017 0.000 0.866 67 N CB -0.118 38.385 38.487 0.026 0.000 0.980 67 N HN 0.427 nan 8.380 nan 0.000 0.430 68 D N -0.851 119.573 120.400 0.041 0.000 2.363 68 D HA 0.123 4.762 4.640 -0.000 0.000 0.226 68 D C 1.139 177.448 176.300 0.016 0.000 1.020 68 D CA 0.869 54.898 54.000 0.048 0.000 0.892 68 D CB -0.319 40.545 40.800 0.106 0.000 0.900 68 D HN 0.433 nan 8.370 nan 0.000 0.531 69 G N 0.951 109.746 108.800 -0.009 0.000 2.162 69 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 69 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 69 G C 0.390 175.242 174.900 -0.080 0.000 0.976 69 G CA -0.148 44.927 45.100 -0.040 0.000 0.655 69 G HN 0.391 nan 8.290 nan 0.000 0.533 70 I N 0.415 120.938 120.570 -0.077 0.000 2.556 70 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 70 I C 1.338 177.281 176.117 -0.290 0.000 1.114 70 I CA -0.218 61.000 61.300 -0.136 0.000 1.418 70 I CB 0.985 38.956 38.000 -0.049 0.000 1.394 70 I HN -0.116 nan 8.210 nan 0.000 0.552 71 K N 5.561 125.622 120.400 -0.565 0.000 2.354 71 K HA 0.162 4.482 4.320 -0.000 0.000 0.194 71 K C -0.760 175.255 176.600 -0.975 0.000 1.038 71 K CA 0.488 56.257 56.287 -0.863 0.000 1.052 71 K CB 0.238 32.037 32.500 -1.169 0.000 0.861 71 K HN 0.461 nan 8.250 nan 0.000 0.535 72 Y N -0.404 119.810 120.300 -0.143 0.000 2.406 72 Y HA 0.457 5.006 4.550 -0.000 0.000 0.340 72 Y C -0.235 175.537 175.900 -0.213 0.000 0.975 72 Y CA -1.331 56.665 58.100 -0.173 0.000 1.056 72 Y CB 1.843 40.225 38.460 -0.130 0.000 1.210 72 Y HN -0.427 nan 8.280 nan 0.000 0.448 73 V N 5.032 124.846 119.914 -0.167 0.000 2.487 73 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 73 V C -0.527 175.484 176.094 -0.139 0.000 1.028 73 V CA -0.723 61.434 62.300 -0.238 0.000 0.860 73 V CB 1.834 33.321 31.823 -0.561 0.000 0.991 73 V HN 0.603 nan 8.190 nan 0.000 0.427 74 I N 4.794 125.299 120.570 -0.108 0.000 2.307 74 I HA 0.781 4.951 4.170 -0.000 0.000 0.287 74 I C 0.722 176.774 176.117 -0.108 0.000 1.054 74 I CA 0.594 61.832 61.300 -0.104 0.000 1.218 74 I CB 0.419 38.338 38.000 -0.134 0.000 1.398 74 I HN 0.926 nan 8.210 nan 0.000 0.475 75 G N 6.116 114.892 108.800 -0.041 0.000 2.320 75 G HA2 0.026 3.985 3.960 -0.000 0.000 0.274 75 G HA3 0.026 3.985 3.960 -0.000 0.000 0.274 75 G C -0.497 174.531 174.900 0.213 0.000 1.324 75 G CA -0.833 44.279 45.100 0.020 0.000 0.957 75 G HN 0.547 nan 8.290 nan 0.000 0.481 76 H N -0.998 118.090 119.070 0.030 0.000 2.136 76 H HA 0.426 4.982 4.556 -0.000 0.000 0.311 76 H C 0.934 176.226 175.328 -0.060 0.000 1.737 76 H CA -0.357 55.698 56.048 0.011 0.000 1.439 76 H CB 0.538 30.330 29.762 0.051 0.000 1.733 76 H HN 0.199 nan 8.280 nan 0.000 0.637 77 L N -0.257 121.000 121.223 0.057 0.000 2.356 77 L HA 0.097 4.437 4.340 -0.000 0.000 0.193 77 L C 1.036 177.819 176.870 -0.145 0.000 1.087 77 L CA 0.574 55.331 54.840 -0.140 0.000 0.817 77 L CB -0.696 41.243 42.059 -0.200 0.000 1.035 77 L HN 0.522 nan 8.230 nan 0.000 0.482 78 c N 0.403 118.981 118.600 -0.036 0.000 2.644 78 c HA 0.210 4.780 4.570 -0.000 0.000 0.417 78 c C 2.341 176.460 174.090 0.050 0.000 1.304 78 c CA -0.226 56.111 56.329 0.012 0.000 2.035 78 c CB 0.986 43.579 42.510 0.138 0.000 2.673 78 c HN 0.433 nan 8.230 nan 0.000 0.602 79 S N 1.785 117.525 115.700 0.067 0.000 2.355 79 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 79 S C 2.145 176.792 174.600 0.077 0.000 1.031 79 S CA 1.845 60.092 58.200 0.079 0.000 0.993 79 S CB -0.298 62.975 63.200 0.122 0.000 0.859 79 S HN 0.996 nan 8.310 nan 0.000 0.453 80 S N 1.623 117.384 115.700 0.102 0.000 2.474 80 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 80 S C 1.787 176.421 174.600 0.055 0.000 0.997 80 S CA 1.227 59.474 58.200 0.077 0.000 0.949 80 S CB -0.385 62.869 63.200 0.090 0.000 0.766 80 S HN 0.578 nan 8.310 nan 0.000 0.517 81 S N 0.302 116.041 115.700 0.065 0.000 2.475 81 S HA 0.052 4.522 4.470 -0.000 0.000 0.224 81 S C 1.741 176.314 174.600 -0.046 0.000 1.042 81 S CA 0.595 58.822 58.200 0.045 0.000 0.935 81 S CB -0.992 62.276 63.200 0.113 0.000 0.801 81 S HN 0.441 nan 8.310 nan 0.000 0.509 82 T N 2.442 116.976 114.554 -0.034 0.000 2.821 82 T HA -0.080 4.269 4.350 -0.000 0.000 0.267 82 T C 1.837 176.461 174.700 -0.126 0.000 1.046 82 T CA 1.492 63.514 62.100 -0.129 0.000 1.139 82 T CB -0.409 68.451 68.868 -0.013 0.000 0.871 82 T HN 0.589 nan 8.240 nan 0.000 0.454 83 Q N 1.070 120.845 119.800 -0.041 0.000 1.967 83 Q HA -0.142 4.198 4.340 -0.000 0.000 0.210 83 Q C -0.612 175.358 176.000 -0.050 0.000 1.005 83 Q CA 2.037 57.837 55.803 -0.006 0.000 0.862 83 Q CB -0.894 27.855 28.738 0.018 0.000 0.939 83 Q HN 0.347 nan 8.270 nan 0.000 0.417 84 P HA -0.159 nan 4.420 nan 0.000 0.216 84 P C 0.897 178.055 177.300 -0.237 0.000 1.150 84 P CA 2.021 65.053 63.100 -0.113 0.000 0.837 84 P CB -0.224 31.425 31.700 -0.086 0.000 0.786 85 A N 0.355 122.962 122.820 -0.355 0.000 1.877 85 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 85 A C 2.677 179.815 177.584 -0.743 0.000 1.186 85 A CA 2.295 53.937 52.037 -0.658 0.000 0.620 85 A CB -1.679 16.765 19.000 -0.927 0.000 0.822 85 A HN 0.281 nan 8.150 nan 0.000 0.443 86 S N -0.234 115.248 115.700 -0.363 0.000 2.380 86 S HA -0.292 4.178 4.470 -0.000 0.000 0.229 86 S C 1.819 176.242 174.600 -0.295 0.000 1.043 86 S CA 2.281 60.384 58.200 -0.161 0.000 1.038 86 S CB -0.553 62.650 63.200 0.004 0.000 0.872 86 S HN 0.637 nan 8.310 nan 0.000 0.456 87 D N 0.158 120.412 120.400 -0.242 0.000 2.144 87 D HA -0.008 4.632 4.640 -0.000 0.000 0.200 87 D C 1.845 177.989 176.300 -0.260 0.000 0.978 87 D CA 1.284 55.142 54.000 -0.236 0.000 0.833 87 D CB -0.219 40.561 40.800 -0.033 0.000 0.961 87 D HN 0.550 nan 8.370 nan 0.000 0.470 88 I N -0.554 119.831 120.570 -0.309 0.000 2.315 88 I HA -0.248 3.921 4.170 -0.000 0.000 0.248 88 I C 1.672 177.660 176.117 -0.216 0.000 1.117 88 I CA 0.803 61.935 61.300 -0.281 0.000 1.404 88 I CB -0.330 37.451 38.000 -0.365 0.000 1.071 88 I HN 0.174 nan 8.210 nan 0.000 0.419 89 Y N 0.655 120.850 120.300 -0.175 0.000 2.200 89 Y HA -0.268 4.282 4.550 -0.000 0.000 0.290 89 Y C 2.699 178.476 175.900 -0.204 0.000 1.137 89 Y CA 0.880 58.878 58.100 -0.171 0.000 1.163 89 Y CB -0.168 38.196 38.460 -0.159 0.000 0.988 89 Y HN 0.117 nan 8.280 nan 0.000 0.518 90 E N 0.899 120.998 120.200 -0.168 0.000 2.051 90 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 90 E C 1.391 177.894 176.600 -0.162 0.000 0.991 90 E CA 1.809 58.045 56.400 -0.274 0.000 0.799 90 E CB -0.250 29.018 29.700 -0.720 0.000 0.748 90 E HN 0.277 nan 8.360 nan 0.000 0.449 91 D N 0.097 120.409 120.400 -0.147 0.000 2.310 91 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 91 D C 0.994 177.261 176.300 -0.056 0.000 0.965 91 D CA 0.735 54.687 54.000 -0.081 0.000 0.879 91 D CB 0.055 40.813 40.800 -0.070 0.000 0.921 91 D HN 0.281 nan 8.370 nan 0.000 0.510 92 E N -0.722 119.448 120.200 -0.050 0.000 2.498 92 E HA 0.205 4.555 4.350 -0.000 0.000 0.203 92 E C 1.141 177.720 176.600 -0.036 0.000 1.013 92 E CA 0.175 56.556 56.400 -0.031 0.000 0.927 92 E CB 0.794 30.488 29.700 -0.010 0.000 1.012 92 E HN 0.193 nan 8.360 nan 0.000 0.482 93 G N 2.107 110.881 108.800 -0.044 0.000 2.182 93 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.248 93 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.248 93 G C 0.152 175.006 174.900 -0.077 0.000 1.042 93 G CA 0.177 45.245 45.100 -0.053 0.000 0.775 93 G HN 0.234 nan 8.290 nan 0.000 0.501 94 I N 0.129 120.655 120.570 -0.074 0.000 2.354 94 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 94 I C 0.607 176.640 176.117 -0.140 0.000 0.989 94 I CA -1.193 60.020 61.300 -0.146 0.000 1.188 94 I CB 1.547 39.448 38.000 -0.165 0.000 1.342 94 I HN 0.117 nan 8.210 nan 0.000 0.457 95 L N 7.387 128.533 121.223 -0.128 0.000 2.456 95 L HA 0.337 4.677 4.340 -0.000 0.000 0.272 95 L C -0.352 176.434 176.870 -0.139 0.000 1.189 95 L CA 0.745 55.542 54.840 -0.072 0.000 0.846 95 L CB 0.577 42.663 42.059 0.044 0.000 1.111 95 L HN 0.675 nan 8.230 nan 0.000 0.475 96 M N 6.549 126.085 119.600 -0.107 0.000 2.149 96 M HA 0.458 4.938 4.480 -0.000 0.000 0.273 96 M C -1.801 174.466 176.300 -0.054 0.000 0.972 96 M CA -0.326 54.907 55.300 -0.110 0.000 0.984 96 M CB 1.086 33.660 32.600 -0.043 0.000 1.699 96 M HN 0.510 nan 8.290 nan 0.000 0.462 97 I N 3.334 123.871 120.570 -0.056 0.000 2.355 97 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 97 I C 0.114 176.225 176.117 -0.010 0.000 0.999 97 I CA -0.535 60.744 61.300 -0.036 0.000 1.163 97 I CB 1.986 39.957 38.000 -0.049 0.000 1.316 97 I HN 0.557 nan 8.210 nan 0.000 0.454 98 T N 7.433 121.997 114.554 0.016 0.000 2.767 98 T HA 0.404 4.754 4.350 -0.000 0.000 0.284 98 T C -1.871 172.823 174.700 -0.011 0.000 0.973 98 T CA -1.840 60.262 62.100 0.003 0.000 0.996 98 T CB 1.267 70.146 68.868 0.019 0.000 0.927 98 T HN 0.432 nan 8.240 nan 0.000 0.456 99 P HA 0.363 nan 4.420 nan 0.000 0.266 99 P C 0.161 177.372 177.300 -0.149 0.000 1.381 99 P CA -0.088 62.982 63.100 -0.051 0.000 0.940 99 P CB 0.477 32.146 31.700 -0.051 0.000 1.435 100 A N -0.779 121.897 122.820 -0.241 0.000 2.212 100 A HA 0.513 4.833 4.320 -0.000 0.000 0.169 100 A C 1.020 178.480 177.584 -0.208 0.000 1.802 100 A CA 0.352 52.136 52.037 -0.423 0.000 1.344 100 A CB -0.461 17.839 19.000 -1.167 0.000 1.566 100 A HN 0.156 nan 8.150 nan 0.000 0.419 101 A N 1.331 124.074 122.820 -0.127 0.000 2.491 101 A HA 0.462 4.781 4.320 -0.000 0.000 0.261 101 A C 1.164 178.777 177.584 0.048 0.000 1.101 101 A CA 0.996 53.011 52.037 -0.037 0.000 0.772 101 A CB -0.304 18.696 19.000 0.000 0.000 1.043 101 A HN 0.947 nan 8.150 nan 0.000 0.501 102 T N -0.148 114.477 114.554 0.120 0.000 3.010 102 T HA 0.478 4.827 4.350 -0.000 0.000 0.257 102 T C 0.782 175.595 174.700 0.189 0.000 1.020 102 T CA 0.527 62.744 62.100 0.195 0.000 0.938 102 T CB -0.188 68.867 68.868 0.313 0.000 1.049 102 T HN 1.221 nan 8.240 nan 0.000 0.522 103 A N 2.964 125.896 122.820 0.187 0.000 2.511 103 A HA 0.468 4.787 4.320 -0.000 0.000 0.242 103 A C -1.028 176.612 177.584 0.093 0.000 1.069 103 A CA -1.065 51.056 52.037 0.140 0.000 0.763 103 A CB 0.166 19.245 19.000 0.132 0.000 1.001 103 A HN 0.174 nan 8.150 nan 0.000 0.498 104 P HA -0.198 nan 4.420 nan 0.000 0.216 104 P C 1.237 178.556 177.300 0.032 0.000 1.150 104 P CA 1.687 64.818 63.100 0.052 0.000 0.837 104 P CB 0.124 31.846 31.700 0.038 0.000 0.786 105 E N -0.396 119.817 120.200 0.023 0.000 2.171 105 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 105 E C 1.841 178.433 176.600 -0.013 0.000 0.997 105 E CA 1.207 57.606 56.400 -0.002 0.000 0.810 105 E CB -1.634 28.068 29.700 0.003 0.000 0.738 105 E HN 0.058 nan 8.360 nan 0.000 0.467 106 L N 1.213 122.453 121.223 0.028 0.000 2.013 106 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 106 L C 2.078 178.975 176.870 0.044 0.000 1.073 106 L CA 2.511 57.384 54.840 0.055 0.000 0.753 106 L CB -1.457 40.652 42.059 0.084 0.000 0.890 106 L HN 0.584 nan 8.230 nan 0.000 0.432 107 T N -4.616 109.958 114.554 0.035 0.000 3.186 107 T HA 0.357 4.707 4.350 -0.000 0.000 0.257 107 T C 1.118 175.806 174.700 -0.021 0.000 1.029 107 T CA 0.365 62.485 62.100 0.034 0.000 0.916 107 T CB 0.193 69.104 68.868 0.071 0.000 1.041 107 T HN 0.215 nan 8.240 nan 0.000 0.562 108 A N 1.422 124.200 122.820 -0.069 0.000 2.348 108 A HA 0.380 4.700 4.320 -0.000 0.000 0.224 108 A C 1.887 179.382 177.584 -0.149 0.000 1.227 108 A CA -0.439 51.551 52.037 -0.078 0.000 0.885 108 A CB -0.118 18.850 19.000 -0.053 0.000 0.933 108 A HN 0.441 nan 8.150 nan 0.000 0.506 109 R N -0.955 119.369 120.500 -0.293 0.000 2.427 109 R HA 0.308 4.648 4.340 -0.000 0.000 0.262 109 R C 1.204 177.275 176.300 -0.381 0.000 0.943 109 R CA 0.561 56.401 56.100 -0.433 0.000 1.081 109 R CB 0.243 30.069 30.300 -0.791 0.000 1.166 109 R HN 0.538 nan 8.270 nan 0.000 0.534 110 G N 0.343 109.029 108.800 -0.190 0.000 2.176 110 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.253 110 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.253 110 G C 0.085 175.040 174.900 0.092 0.000 0.979 110 G CA -0.345 44.729 45.100 -0.043 0.000 0.641 110 G HN 0.427 nan 8.290 nan 0.000 0.530 111 Y N 0.743 121.049 120.300 0.010 0.000 2.810 111 Y HA 0.103 4.653 4.550 -0.000 0.000 0.332 111 Y C 1.752 177.657 175.900 0.007 0.000 1.243 111 Y CA -0.004 58.101 58.100 0.008 0.000 1.537 111 Y CB 0.514 38.980 38.460 0.010 0.000 1.265 111 Y HN 0.120 nan 8.280 nan 0.000 0.572 112 Q N 2.490 122.388 119.800 0.163 0.000 2.319 112 Q HA 0.088 4.428 4.340 -0.000 0.000 0.209 112 Q C 0.307 176.328 176.000 0.035 0.000 0.884 112 Q CA 0.337 56.187 55.803 0.078 0.000 0.938 112 Q CB 0.537 29.308 28.738 0.054 0.000 1.098 112 Q HN 0.609 nan 8.270 nan 0.000 0.517 113 L N 0.366 121.602 121.223 0.022 0.000 3.017 113 L HA 0.411 4.751 4.340 -0.000 0.000 0.255 113 L C -0.116 176.739 176.870 -0.024 0.000 1.247 113 L CA 0.043 54.870 54.840 -0.021 0.000 1.038 113 L CB 0.456 42.487 42.059 -0.047 0.000 1.380 113 L HN 0.018 nan 8.230 nan 0.000 0.548 114 I N -0.028 120.551 120.570 0.015 0.000 2.509 114 I HA 0.562 4.732 4.170 -0.000 0.000 0.293 114 I C -1.547 174.564 176.117 -0.010 0.000 1.020 114 I CA -0.670 60.644 61.300 0.025 0.000 1.088 114 I CB 1.934 40.005 38.000 0.117 0.000 1.267 114 I HN -0.082 nan 8.210 nan 0.000 0.430 115 L N 6.756 127.955 121.223 -0.041 0.000 2.415 115 L HA 0.629 4.969 4.340 -0.000 0.000 0.256 115 L C -0.811 176.094 176.870 0.059 0.000 1.010 115 L CA -0.480 54.318 54.840 -0.070 0.000 0.826 115 L CB 2.252 44.079 42.059 -0.386 0.000 1.405 115 L HN 0.512 nan 8.230 nan 0.000 0.410 116 R N -0.631 119.994 120.500 0.208 0.000 2.803 116 R HA 0.703 5.043 4.340 -0.000 0.000 0.276 116 R C -0.569 175.917 176.300 0.309 0.000 0.978 116 R CA -0.567 55.646 56.100 0.187 0.000 0.939 116 R CB 1.776 32.145 30.300 0.116 0.000 1.179 116 R HN 0.694 nan 8.270 nan 0.000 0.472 117 T N -3.032 111.626 114.554 0.172 0.000 3.266 117 T HA 0.138 4.487 4.350 -0.000 0.000 0.278 117 T C 0.241 174.951 174.700 0.017 0.000 1.010 117 T CA -0.362 61.834 62.100 0.160 0.000 0.909 117 T CB 0.297 69.272 68.868 0.179 0.000 1.122 117 T HN 0.497 nan 8.240 nan 0.000 0.536 118 T N -0.409 114.065 114.554 -0.132 0.000 2.812 118 T HA 0.705 5.055 4.350 -0.000 0.000 0.294 118 T C 0.354 174.590 174.700 -0.773 0.000 1.159 118 T CA -0.042 61.799 62.100 -0.431 0.000 1.008 118 T CB 1.428 70.243 68.868 -0.088 0.000 1.289 118 T HN 0.322 nan 8.240 nan 0.000 0.514 119 G N 0.345 108.372 108.800 -1.287 0.000 2.510 119 G HA2 0.641 4.601 3.960 -0.000 0.000 0.280 119 G HA3 0.641 4.601 3.960 -0.000 0.000 0.280 119 G C -1.013 173.944 174.900 0.095 0.000 1.386 119 G CA -0.683 44.008 45.100 -0.683 0.000 1.047 119 G HN 0.729 nan 8.290 nan 0.000 0.527 120 L N -0.516 120.885 121.223 0.297 0.000 2.334 120 L HA 0.339 4.678 4.340 -0.000 0.000 0.273 120 L C 0.424 177.443 176.870 0.248 0.000 1.013 120 L CA -0.784 54.201 54.840 0.242 0.000 0.816 120 L CB 2.213 44.373 42.059 0.167 0.000 1.278 120 L HN 0.419 nan 8.230 nan 0.000 0.431 121 D N -0.215 120.265 120.400 0.133 0.000 2.371 121 D HA -0.099 4.541 4.640 -0.000 0.000 0.221 121 D C 1.824 178.137 176.300 0.022 0.000 0.986 121 D CA 1.047 55.061 54.000 0.023 0.000 0.899 121 D CB 0.265 41.057 40.800 -0.013 0.000 0.902 121 D HN 0.630 nan 8.370 nan 0.000 0.530 122 S N -0.218 115.522 115.700 0.068 0.000 2.515 122 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 122 S C 1.262 175.909 174.600 0.079 0.000 0.987 122 S CA 0.605 58.837 58.200 0.053 0.000 0.936 122 S CB 0.308 63.542 63.200 0.057 0.000 0.766 122 S HN 0.042 nan 8.310 nan 0.000 0.528 123 D N 0.900 121.386 120.400 0.144 0.000 2.615 123 D HA 0.039 4.679 4.640 -0.000 0.000 0.259 123 D C 2.005 178.407 176.300 0.170 0.000 0.999 123 D CA 0.493 54.615 54.000 0.204 0.000 0.938 123 D CB -0.538 40.476 40.800 0.357 0.000 1.121 123 D HN 0.468 nan 8.370 nan 0.000 0.487 124 Q N 1.034 120.869 119.800 0.059 0.000 2.096 124 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 124 Q C 2.009 177.935 176.000 -0.124 0.000 0.982 124 Q CA 2.055 57.696 55.803 -0.269 0.000 0.850 124 Q CB -0.258 27.973 28.738 -0.845 0.000 0.901 124 Q HN 0.232 nan 8.270 nan 0.000 0.422 125 G N 0.817 109.556 108.800 -0.101 0.000 2.480 125 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 125 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 125 G C -0.992 173.854 174.900 -0.090 0.000 1.200 125 G CA 0.837 45.866 45.100 -0.119 0.000 0.782 125 G HN 0.393 nan 8.290 nan 0.000 0.554 126 P HA -0.076 nan 4.420 nan 0.000 0.216 126 P C 2.070 179.380 177.300 0.015 0.000 1.153 126 P CA 1.905 64.997 63.100 -0.014 0.000 0.858 126 P CB -0.237 31.473 31.700 0.015 0.000 0.789 127 T N -0.901 113.684 114.554 0.052 0.000 2.746 127 T HA -0.148 4.201 4.350 -0.000 0.000 0.267 127 T C 1.856 176.619 174.700 0.104 0.000 1.039 127 T CA 1.641 63.797 62.100 0.095 0.000 1.142 127 T CB -0.888 68.067 68.868 0.144 0.000 0.866 127 T HN 0.065 nan 8.240 nan 0.000 0.444 128 A N 1.472 124.331 122.820 0.065 0.000 1.873 128 A HA 0.204 4.524 4.320 -0.000 0.000 0.215 128 A C 2.669 180.297 177.584 0.075 0.000 1.186 128 A CA 1.777 53.875 52.037 0.102 0.000 0.616 128 A CB -1.192 17.857 19.000 0.080 0.000 0.823 128 A HN 0.493 nan 8.150 nan 0.000 0.442 129 A N -0.076 122.724 122.820 -0.033 0.000 1.865 129 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 129 A C 2.157 179.730 177.584 -0.019 0.000 1.191 129 A CA 2.209 54.212 52.037 -0.056 0.000 0.623 129 A CB -0.588 18.360 19.000 -0.087 0.000 0.826 129 A HN 0.556 nan 8.150 nan 0.000 0.444 130 K N -1.871 118.533 120.400 0.008 0.000 2.044 130 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 130 K C 1.970 178.572 176.600 0.003 0.000 1.049 130 K CA 2.024 58.312 56.287 0.002 0.000 0.927 130 K CB -0.432 32.082 32.500 0.023 0.000 0.713 130 K HN 0.524 nan 8.250 nan 0.000 0.443 131 Y N 1.337 121.621 120.300 -0.027 0.000 2.224 131 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 131 Y C 1.770 177.637 175.900 -0.055 0.000 1.146 131 Y CA 1.653 59.741 58.100 -0.020 0.000 1.182 131 Y CB -0.051 38.422 38.460 0.022 0.000 0.983 131 Y HN 0.060 nan 8.280 nan 0.000 0.524 132 I N -0.587 120.030 120.570 0.079 0.000 2.252 132 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 132 I C 2.210 178.197 176.117 -0.217 0.000 1.102 132 I CA 1.198 62.422 61.300 -0.125 0.000 1.385 132 I CB -0.416 37.426 38.000 -0.263 0.000 1.064 132 I HN 0.221 nan 8.210 nan 0.000 0.414 133 L N 0.172 121.299 121.223 -0.161 0.000 2.141 133 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 133 L C 2.214 178.988 176.870 -0.160 0.000 1.094 133 L CA 1.435 56.185 54.840 -0.149 0.000 0.763 133 L CB -0.386 41.609 42.059 -0.107 0.000 0.908 133 L HN 0.294 nan 8.230 nan 0.000 0.437 134 E N -0.884 119.198 120.200 -0.197 0.000 2.307 134 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 134 E C 1.563 177.995 176.600 -0.280 0.000 0.975 134 E CA 0.230 56.505 56.400 -0.208 0.000 0.878 134 E CB 0.454 30.044 29.700 -0.184 0.000 0.845 134 E HN 0.237 nan 8.360 nan 0.000 0.488 135 K N 0.000 120.135 120.400 -0.442 0.000 2.436 135 K HA 0.162 4.482 4.320 -0.000 0.000 0.198 135 K C 1.870 178.296 176.600 -0.289 0.000 1.174 135 K CA 0.308 56.309 56.287 -0.477 0.000 0.951 135 K CB 0.821 32.724 32.500 -0.995 0.000 1.040 135 K HN -0.045 nan 8.250 nan 0.000 0.536 136 V N 1.306 121.069 119.914 -0.251 0.000 2.492 136 V HA 0.023 4.143 4.120 -0.000 0.000 0.241 136 V C 0.228 176.239 176.094 -0.139 0.000 1.041 136 V CA 0.279 62.509 62.300 -0.116 0.000 1.057 136 V CB -0.506 31.252 31.823 -0.108 0.000 0.711 136 V HN 0.312 nan 8.190 nan 0.000 0.468 137 K N 0.721 121.007 120.400 -0.190 0.000 3.730 137 K HA -0.162 4.157 4.320 -0.000 0.000 0.276 137 K C -2.228 174.295 176.600 -0.128 0.000 0.904 137 K CA 0.225 56.421 56.287 -0.153 0.000 0.741 137 K CB -1.452 30.983 32.500 -0.109 0.000 1.542 137 K HN 0.488 nan 8.250 nan 0.000 0.446 138 P HA 0.032 nan 4.420 nan 0.000 0.277 138 P C 0.082 177.346 177.300 -0.059 0.000 1.271 138 P CA -0.195 62.847 63.100 -0.096 0.000 0.795 138 P CB 0.723 32.344 31.700 -0.132 0.000 1.101 139 Q N -0.633 119.161 119.800 -0.010 0.000 2.402 139 Q HA 0.151 4.490 4.340 -0.000 0.000 0.231 139 Q C 0.309 176.318 176.000 0.015 0.000 0.888 139 Q CA 0.515 56.317 55.803 -0.002 0.000 0.938 139 Q CB 0.774 29.516 28.738 0.007 0.000 1.086 139 Q HN 0.425 nan 8.270 nan 0.000 0.543 140 R N 0.915 121.437 120.500 0.036 0.000 2.625 140 R HA 0.431 4.771 4.340 -0.000 0.000 0.286 140 R C -1.108 175.229 176.300 0.062 0.000 1.406 140 R CA -0.156 55.973 56.100 0.048 0.000 1.052 140 R CB 1.367 31.700 30.300 0.056 0.000 1.203 140 R HN 0.003 nan 8.270 nan 0.000 0.502 141 I N 1.930 122.535 120.570 0.059 0.000 2.396 141 I HA 0.547 4.716 4.170 -0.000 0.000 0.292 141 I C 0.298 176.379 176.117 -0.061 0.000 0.999 141 I CA -0.537 60.815 61.300 0.086 0.000 1.310 141 I CB 1.715 39.783 38.000 0.112 0.000 1.404 141 I HN 0.530 nan 8.210 nan 0.000 0.496 142 A N 7.292 130.003 122.820 -0.181 0.000 2.401 142 A HA 0.885 5.205 4.320 -0.000 0.000 0.310 142 A C -0.866 176.544 177.584 -0.290 0.000 1.075 142 A CA -0.524 51.166 52.037 -0.578 0.000 0.746 142 A CB 1.334 19.696 19.000 -1.063 0.000 1.277 142 A HN 0.645 nan 8.150 nan 0.000 0.425 143 I N 1.679 122.100 120.570 -0.249 0.000 2.498 143 I HA 0.517 4.687 4.170 -0.000 0.000 0.290 143 I C -0.928 175.106 176.117 -0.137 0.000 1.032 143 I CA -0.867 60.416 61.300 -0.028 0.000 1.073 143 I CB 2.107 40.217 38.000 0.182 0.000 1.251 143 I HN 0.342 nan 8.210 nan 0.000 0.426 144 V N 4.988 124.864 119.914 -0.064 0.000 2.823 144 V HA 0.605 4.725 4.120 -0.000 0.000 0.312 144 V C -0.943 175.041 176.094 -0.183 0.000 1.072 144 V CA -0.630 61.615 62.300 -0.093 0.000 0.937 144 V CB 2.073 33.963 31.823 0.111 0.000 1.013 144 V HN 0.960 nan 8.190 nan 0.000 0.430 145 H N -0.195 118.702 119.070 -0.289 0.000 3.017 145 H HA 0.578 5.134 4.556 -0.000 0.000 0.346 145 H C -0.625 174.578 175.328 -0.208 0.000 1.286 145 H CA -0.861 54.936 56.048 -0.420 0.000 1.120 145 H CB 1.183 30.732 29.762 -0.355 0.000 1.860 145 H HN 0.519 nan 8.280 nan 0.000 0.542 146 D N 0.401 120.728 120.400 -0.122 0.000 2.336 146 D HA 0.056 4.696 4.640 -0.000 0.000 0.228 146 D C -0.057 176.278 176.300 0.059 0.000 1.120 146 D CA -0.337 53.653 54.000 -0.016 0.000 0.839 146 D CB -0.171 40.631 40.800 0.003 0.000 0.932 146 D HN 0.739 nan 8.370 nan 0.000 0.509 147 K N -1.658 118.891 120.400 0.250 0.000 3.472 147 K HA -0.288 4.031 4.320 -0.000 0.000 0.315 147 K C 0.263 176.927 176.600 0.106 0.000 1.320 147 K CA 0.977 57.394 56.287 0.215 0.000 0.962 147 K CB -1.501 31.070 32.500 0.118 0.000 1.251 147 K HN 0.471 nan 8.250 nan 0.000 0.443 148 Q N 0.563 120.400 119.800 0.060 0.000 2.226 148 Q HA 0.180 4.520 4.340 -0.000 0.000 0.256 148 Q C 1.078 177.094 176.000 0.026 0.000 0.962 148 Q CA -0.403 55.419 55.803 0.031 0.000 0.887 148 Q CB 1.478 30.207 28.738 -0.015 0.000 1.282 148 Q HN 0.224 nan 8.270 nan 0.000 0.449 149 Q N 1.749 121.579 119.800 0.050 0.000 2.065 149 Q HA -0.331 4.009 4.340 -0.000 0.000 0.213 149 Q C 1.416 177.459 176.000 0.072 0.000 1.012 149 Q CA 2.564 58.402 55.803 0.058 0.000 0.876 149 Q CB -0.281 28.506 28.738 0.081 0.000 0.954 149 Q HN 0.827 nan 8.270 nan 0.000 0.413 150 Y N -0.295 119.985 120.300 -0.032 0.000 2.114 150 Y HA -0.086 4.464 4.550 -0.000 0.000 0.284 150 Y C 2.043 177.899 175.900 -0.074 0.000 1.143 150 Y CA 2.092 60.174 58.100 -0.030 0.000 1.135 150 Y CB -0.814 37.651 38.460 0.008 0.000 0.980 150 Y HN 0.186 nan 8.280 nan 0.000 0.499 151 G N -0.586 108.103 108.800 -0.185 0.000 2.402 151 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 151 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 151 G C 1.554 176.317 174.900 -0.228 0.000 1.162 151 G CA 0.842 45.753 45.100 -0.315 0.000 0.777 151 G HN 0.516 nan 8.290 nan 0.000 0.539 152 E N 0.071 120.170 120.200 -0.170 0.000 2.072 152 E HA 0.027 4.377 4.350 -0.000 0.000 0.190 152 E C 2.667 179.163 176.600 -0.174 0.000 0.982 152 E CA 0.842 57.070 56.400 -0.285 0.000 0.803 152 E CB -0.465 29.082 29.700 -0.254 0.000 0.755 152 E HN 0.282 nan 8.360 nan 0.000 0.453 153 G N 1.378 110.103 108.800 -0.126 0.000 2.491 153 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 153 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 153 G C 1.556 176.386 174.900 -0.116 0.000 1.180 153 G CA 0.990 46.032 45.100 -0.095 0.000 0.774 153 G HN 0.230 nan 8.290 nan 0.000 0.562 154 L N 0.621 121.735 121.223 -0.182 0.000 2.046 154 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 154 L C 3.425 180.243 176.870 -0.087 0.000 1.077 154 L CA 1.048 55.790 54.840 -0.164 0.000 0.747 154 L CB -0.318 41.596 42.059 -0.242 0.000 0.896 154 L HN 0.329 nan 8.230 nan 0.000 0.432 155 A N -0.060 122.746 122.820 -0.023 0.000 1.933 155 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 155 A C 2.341 180.020 177.584 0.157 0.000 1.175 155 A CA 1.489 53.584 52.037 0.096 0.000 0.628 155 A CB -0.405 18.618 19.000 0.038 0.000 0.814 155 A HN 0.344 nan 8.150 nan 0.000 0.444 156 R N -0.648 119.902 120.500 0.082 0.000 2.090 156 R HA 0.065 4.405 4.340 -0.000 0.000 0.228 156 R C 2.484 178.741 176.300 -0.071 0.000 1.110 156 R CA 0.982 57.083 56.100 0.002 0.000 0.973 156 R CB -0.396 29.872 30.300 -0.053 0.000 0.869 156 R HN 0.490 nan 8.270 nan 0.000 0.440 157 A N 0.795 123.563 122.820 -0.086 0.000 1.877 157 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 157 A C 2.319 179.821 177.584 -0.136 0.000 1.186 157 A CA 1.448 53.423 52.037 -0.103 0.000 0.620 157 A CB -0.584 18.355 19.000 -0.102 0.000 0.822 157 A HN 0.104 nan 8.150 nan 0.000 0.443 158 V N 0.029 119.816 119.914 -0.211 0.000 2.343 158 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 158 V C 2.727 178.726 176.094 -0.158 0.000 1.051 158 V CA 2.328 64.455 62.300 -0.287 0.000 1.036 158 V CB -0.904 30.517 31.823 -0.669 0.000 0.654 158 V HN 0.790 nan 8.190 nan 0.000 0.451 159 Q N -0.022 119.727 119.800 -0.084 0.000 2.061 159 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 159 Q C 1.962 177.909 176.000 -0.087 0.000 0.984 159 Q CA 2.412 58.184 55.803 -0.052 0.000 0.846 159 Q CB -0.203 28.489 28.738 -0.077 0.000 0.902 159 Q HN 0.637 nan 8.270 nan 0.000 0.421 160 D N -0.624 119.716 120.400 -0.101 0.000 2.106 160 D HA -0.150 4.489 4.640 -0.000 0.000 0.191 160 D C 1.707 177.962 176.300 -0.076 0.000 0.997 160 D CA 1.698 55.644 54.000 -0.090 0.000 0.834 160 D CB -0.688 40.061 40.800 -0.085 0.000 0.956 160 D HN 0.499 nan 8.370 nan 0.000 0.448 161 G N 0.097 108.849 108.800 -0.081 0.000 2.432 161 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.219 161 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.219 161 G C 1.694 176.552 174.900 -0.069 0.000 1.135 161 G CA 0.336 45.394 45.100 -0.071 0.000 0.767 161 G HN 0.261 nan 8.290 nan 0.000 0.550 162 L N -0.097 121.081 121.223 -0.076 0.000 2.093 162 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 162 L C 2.926 179.761 176.870 -0.057 0.000 1.085 162 L CA 0.831 55.629 54.840 -0.069 0.000 0.755 162 L CB -0.302 41.720 42.059 -0.062 0.000 0.904 162 L HN 0.074 nan 8.230 nan 0.000 0.435 163 K N 0.884 121.251 120.400 -0.055 0.000 2.026 163 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 163 K C 1.952 178.525 176.600 -0.045 0.000 1.048 163 K CA 1.296 57.554 56.287 -0.048 0.000 0.929 163 K CB -0.354 32.112 32.500 -0.055 0.000 0.713 163 K HN 0.297 nan 8.250 nan 0.000 0.439 164 K N -0.102 120.270 120.400 -0.048 0.000 2.286 164 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 164 K C 1.805 178.380 176.600 -0.041 0.000 1.045 164 K CA 1.252 57.514 56.287 -0.042 0.000 0.935 164 K CB -0.149 32.326 32.500 -0.041 0.000 0.737 164 K HN 0.272 nan 8.250 nan 0.000 0.460 165 G N 0.188 108.960 108.800 -0.047 0.000 3.233 165 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.234 165 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.234 165 G C -0.194 174.678 174.900 -0.046 0.000 1.137 165 G CA -0.412 44.658 45.100 -0.049 0.000 0.763 165 G HN 0.216 nan 8.290 nan 0.000 0.549 166 N N -0.232 118.443 118.700 -0.041 0.000 2.727 166 N HA -0.167 4.572 4.740 -0.000 0.000 0.249 166 N C 0.674 176.162 175.510 -0.036 0.000 1.048 166 N CA 0.763 53.792 53.050 -0.034 0.000 0.714 166 N CB -1.208 37.261 38.487 -0.030 0.000 0.959 166 N HN 0.622 nan 8.380 nan 0.000 0.544 167 A N 0.490 123.284 122.820 -0.043 0.000 2.272 167 A HA 0.429 4.749 4.320 -0.000 0.000 0.275 167 A C 0.800 178.368 177.584 -0.027 0.000 1.096 167 A CA -0.297 51.712 52.037 -0.047 0.000 0.822 167 A CB 0.459 19.419 19.000 -0.068 0.000 1.088 167 A HN 0.317 nan 8.150 nan 0.000 0.495 168 N N 0.581 119.269 118.700 -0.020 0.000 2.645 168 N HA 0.318 5.058 4.740 -0.000 0.000 0.233 168 N C -1.225 174.296 175.510 0.018 0.000 1.058 168 N CA -0.128 52.923 53.050 0.003 0.000 0.942 168 N CB 0.274 38.766 38.487 0.008 0.000 1.210 168 N HN 0.223 nan 8.380 nan 0.000 0.512 169 V N 4.404 124.333 119.914 0.026 0.000 2.372 169 V HA 0.074 4.193 4.120 -0.000 0.000 0.261 169 V C 1.461 177.601 176.094 0.077 0.000 1.055 169 V CA -0.372 61.954 62.300 0.044 0.000 0.930 169 V CB 0.835 32.687 31.823 0.048 0.000 1.031 169 V HN 0.444 nan 8.190 nan 0.000 0.479 170 V N 5.541 125.506 119.914 0.085 0.000 2.379 170 V HA 0.028 4.148 4.120 -0.000 0.000 0.245 170 V C 0.489 176.786 176.094 0.339 0.000 1.044 170 V CA 1.668 64.081 62.300 0.188 0.000 1.036 170 V CB -0.620 31.342 31.823 0.232 0.000 0.664 170 V HN 0.867 nan 8.190 nan 0.000 0.453 171 F N -3.062 116.962 119.950 0.122 0.000 2.719 171 F HA 0.625 5.152 4.527 -0.000 0.000 0.309 171 F C -1.458 174.483 175.800 0.235 0.000 1.138 171 F CA -2.016 56.076 58.000 0.154 0.000 0.943 171 F CB 1.452 40.519 39.000 0.111 0.000 1.304 171 F HN -0.154 nan 8.300 nan 0.000 0.445 172 F N 2.796 122.921 119.950 0.292 0.000 2.445 172 F HA 0.522 5.049 4.527 -0.000 0.000 0.348 172 F C -1.224 174.759 175.800 0.305 0.000 1.125 172 F CA -0.223 57.903 58.000 0.209 0.000 0.983 172 F CB 0.722 39.814 39.000 0.153 0.000 1.198 172 F HN 0.708 nan 8.300 nan 0.000 0.436 173 D N 3.723 124.130 120.400 0.012 0.000 2.619 173 D HA 0.488 5.128 4.640 -0.000 0.000 0.241 173 D C -0.909 175.166 176.300 -0.375 0.000 1.087 173 D CA -0.364 53.650 54.000 0.025 0.000 0.851 173 D CB 2.402 43.372 40.800 0.283 0.000 1.474 173 D HN 0.765 nan 8.370 nan 0.000 0.478 174 G N 2.001 110.565 108.800 -0.392 0.000 2.478 174 G HA2 0.581 4.540 3.960 -0.000 0.000 0.317 174 G HA3 0.581 4.540 3.960 -0.000 0.000 0.317 174 G C -0.223 174.518 174.900 -0.264 0.000 1.259 174 G CA -0.569 44.057 45.100 -0.789 0.000 0.933 174 G HN 0.476 nan 8.290 nan 0.000 0.478 175 I N -0.959 119.512 120.570 -0.166 0.000 2.947 175 I HA 0.731 4.901 4.170 -0.000 0.000 0.314 175 I C 0.114 176.272 176.117 0.069 0.000 1.028 175 I CA -1.019 60.319 61.300 0.063 0.000 1.077 175 I CB 1.794 39.980 38.000 0.311 0.000 1.274 175 I HN 0.211 nan 8.210 nan 0.000 0.485 176 T N 3.129 117.736 114.554 0.088 0.000 2.771 176 T HA 0.659 5.009 4.350 -0.000 0.000 0.291 176 T C 0.180 174.938 174.700 0.096 0.000 0.954 176 T CA -0.338 61.798 62.100 0.060 0.000 1.045 176 T CB 0.849 69.727 68.868 0.017 0.000 0.917 176 T HN 0.891 nan 8.240 nan 0.000 0.484 177 A N 2.372 125.249 122.820 0.096 0.000 2.462 177 A HA 0.568 4.888 4.320 -0.000 0.000 0.243 177 A C 1.548 179.178 177.584 0.075 0.000 1.076 177 A CA 0.396 52.501 52.037 0.113 0.000 0.773 177 A CB -0.586 18.475 19.000 0.101 0.000 1.010 177 A HN 1.436 nan 8.150 nan 0.000 0.493 178 G N 0.972 109.818 108.800 0.076 0.000 2.308 178 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.221 178 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.221 178 G C 0.299 175.193 174.900 -0.009 0.000 1.032 178 G CA 0.442 45.562 45.100 0.033 0.000 0.623 178 G HN 1.084 nan 8.290 nan 0.000 0.506 179 E N 1.139 121.310 120.200 -0.047 0.000 2.384 179 E HA 0.533 4.883 4.350 -0.000 0.000 0.266 179 E C 1.199 177.658 176.600 -0.235 0.000 1.012 179 E CA 0.060 56.338 56.400 -0.202 0.000 0.901 179 E CB 0.557 30.038 29.700 -0.366 0.000 0.967 179 E HN 0.150 nan 8.360 nan 0.000 0.435 180 K N 2.405 122.668 120.400 -0.228 0.000 2.355 180 K HA 0.097 4.417 4.320 -0.000 0.000 0.198 180 K C -0.529 175.958 176.600 -0.189 0.000 1.039 180 K CA 0.010 56.227 56.287 -0.116 0.000 1.075 180 K CB 0.420 32.889 32.500 -0.052 0.000 0.870 180 K HN 0.474 nan 8.250 nan 0.000 0.540 181 D N -0.291 119.866 120.400 -0.406 0.000 2.381 181 D HA 0.192 4.832 4.640 -0.000 0.000 0.235 181 D C -0.667 175.277 176.300 -0.594 0.000 1.068 181 D CA -0.544 53.258 54.000 -0.329 0.000 0.832 181 D CB 0.376 41.048 40.800 -0.212 0.000 1.101 181 D HN -0.175 nan 8.370 nan 0.000 0.515 182 F N 1.851 121.784 119.950 -0.029 0.000 2.814 182 F HA 0.108 4.635 4.527 -0.000 0.000 0.326 182 F C 2.181 177.975 175.800 -0.009 0.000 1.159 182 F CA -0.290 57.696 58.000 -0.023 0.000 1.234 182 F CB 0.222 39.199 39.000 -0.040 0.000 1.016 182 F HN 0.388 nan 8.300 nan 0.000 0.510 183 S N -1.286 114.466 115.700 0.086 0.000 2.387 183 S HA -0.222 4.248 4.470 -0.000 0.000 0.230 183 S C 2.005 176.648 174.600 0.072 0.000 1.035 183 S CA 2.130 60.372 58.200 0.070 0.000 1.014 183 S CB -0.824 62.392 63.200 0.027 0.000 0.836 183 S HN 0.353 nan 8.310 nan 0.000 0.466 184 T N 3.072 117.660 114.554 0.057 0.000 2.622 184 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 184 T C 1.718 176.466 174.700 0.079 0.000 1.047 184 T CA 1.520 63.648 62.100 0.047 0.000 1.159 184 T CB -0.771 68.112 68.868 0.025 0.000 0.863 184 T HN 0.346 nan 8.240 nan 0.000 0.422 185 L N 1.387 122.698 121.223 0.146 0.000 1.989 185 L HA -0.081 4.258 4.340 -0.000 0.000 0.211 185 L C 2.489 179.458 176.870 0.164 0.000 1.071 185 L CA 1.592 56.539 54.840 0.178 0.000 0.749 185 L CB -0.900 41.306 42.059 0.245 0.000 0.890 185 L HN 0.090 nan 8.230 nan 0.000 0.431 186 V N 0.220 120.225 119.914 0.153 0.000 2.287 186 V HA -0.338 3.781 4.120 -0.000 0.000 0.248 186 V C 2.819 178.976 176.094 0.105 0.000 1.053 186 V CA 1.826 64.204 62.300 0.130 0.000 1.027 186 V CB -1.368 30.522 31.823 0.112 0.000 0.646 186 V HN 0.657 nan 8.190 nan 0.000 0.447 187 A N -0.508 122.360 122.820 0.079 0.000 1.972 187 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 187 A C 2.412 180.026 177.584 0.049 0.000 1.169 187 A CA 2.021 54.091 52.037 0.054 0.000 0.635 187 A CB -0.559 18.462 19.000 0.035 0.000 0.810 187 A HN 0.499 nan 8.150 nan 0.000 0.446 188 R N -0.393 120.138 120.500 0.051 0.000 2.073 188 R HA 0.016 4.356 4.340 -0.000 0.000 0.229 188 R C 1.950 178.315 176.300 0.108 0.000 1.120 188 R CA 1.138 57.246 56.100 0.014 0.000 0.967 188 R CB -0.340 29.911 30.300 -0.082 0.000 0.862 188 R HN 0.535 nan 8.270 nan 0.000 0.436 189 L N 0.909 122.247 121.223 0.191 0.000 2.012 189 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 189 L C 2.727 179.675 176.870 0.131 0.000 1.073 189 L CA 1.679 56.646 54.840 0.212 0.000 0.748 189 L CB -0.541 41.619 42.059 0.168 0.000 0.891 189 L HN 0.244 nan 8.230 nan 0.000 0.431 190 K N 0.725 121.184 120.400 0.098 0.000 2.009 190 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 190 K C 2.252 178.890 176.600 0.063 0.000 1.049 190 K CA 1.870 58.200 56.287 0.071 0.000 0.929 190 K CB -0.007 32.529 32.500 0.060 0.000 0.714 190 K HN -0.073 nan 8.250 nan 0.000 0.440 191 K N 1.113 121.546 120.400 0.055 0.000 2.020 191 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 191 K C 1.730 178.362 176.600 0.053 0.000 1.050 191 K CA 1.998 58.309 56.287 0.040 0.000 0.929 191 K CB -0.083 32.428 32.500 0.017 0.000 0.714 191 K HN 0.180 nan 8.250 nan 0.000 0.443 192 E N 0.434 120.683 120.200 0.082 0.000 2.511 192 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 192 E C -0.040 176.624 176.600 0.107 0.000 1.066 192 E CA 0.366 56.835 56.400 0.115 0.000 0.871 192 E CB -0.538 29.294 29.700 0.220 0.000 0.863 192 E HN 0.427 nan 8.360 nan 0.000 0.520 193 N N 0.921 119.673 118.700 0.087 0.000 2.714 193 N HA -0.170 4.569 4.740 -0.000 0.000 0.253 193 N C -0.880 174.670 175.510 0.066 0.000 1.024 193 N CA 0.126 53.216 53.050 0.066 0.000 0.726 193 N CB -1.083 37.437 38.487 0.053 0.000 0.908 193 N HN 0.027 nan 8.380 nan 0.000 0.542 194 I N 1.147 121.762 120.570 0.074 0.000 2.496 194 I HA 0.056 4.226 4.170 -0.000 0.000 0.285 194 I C 1.429 177.542 176.117 -0.007 0.000 1.080 194 I CA 0.178 61.502 61.300 0.040 0.000 1.404 194 I CB 0.976 38.991 38.000 0.024 0.000 1.403 194 I HN 0.385 nan 8.210 nan 0.000 0.539 195 D N 4.954 125.362 120.400 0.013 0.000 2.389 195 D HA 0.017 4.657 4.640 -0.000 0.000 0.206 195 D C -0.049 176.272 176.300 0.035 0.000 1.055 195 D CA 0.157 54.167 54.000 0.018 0.000 0.856 195 D CB 0.247 41.079 40.800 0.053 0.000 0.957 195 D HN 0.277 nan 8.370 nan 0.000 0.509 196 F N 0.621 120.473 119.950 -0.163 0.000 2.588 196 F HA 0.516 5.043 4.527 -0.000 0.000 0.314 196 F C -1.910 173.745 175.800 -0.242 0.000 1.134 196 F CA -0.977 56.908 58.000 -0.191 0.000 0.961 196 F CB 2.059 41.010 39.000 -0.081 0.000 1.239 196 F HN -0.276 nan 8.300 nan 0.000 0.448 197 V N 6.477 125.735 119.914 -1.094 0.000 2.525 197 V HA 0.279 4.398 4.120 -0.000 0.000 0.299 197 V C -1.405 174.336 176.094 -0.589 0.000 1.034 197 V CA -0.865 61.029 62.300 -0.677 0.000 0.863 197 V CB 1.600 33.035 31.823 -0.646 0.000 0.999 197 V HN 0.691 nan 8.190 nan 0.000 0.423 198 Y N 5.364 125.520 120.300 -0.239 0.000 2.326 198 Y HA 0.589 5.139 4.550 -0.000 0.000 0.337 198 Y C -1.005 174.906 175.900 0.018 0.000 1.023 198 Y CA -0.690 57.380 58.100 -0.049 0.000 1.143 198 Y CB 1.195 39.733 38.460 0.131 0.000 1.183 198 Y HN 0.675 nan 8.280 nan 0.000 0.485 199 Y N 5.518 125.414 120.300 -0.673 0.000 2.328 199 Y HA 0.574 5.124 4.550 -0.000 0.000 0.333 199 Y C -0.102 175.491 175.900 -0.512 0.000 0.958 199 Y CA -1.007 56.841 58.100 -0.420 0.000 1.167 199 Y CB 1.162 39.456 38.460 -0.277 0.000 1.151 199 Y HN 0.836 nan 8.280 nan 0.000 0.470 200 G N 3.500 111.769 108.800 -0.884 0.000 2.404 200 G HA2 0.540 4.500 3.960 -0.000 0.000 0.316 200 G HA3 0.540 4.500 3.960 -0.000 0.000 0.316 200 G C -0.135 174.235 174.900 -0.884 0.000 1.074 200 G CA 0.222 44.937 45.100 -0.642 0.000 0.989 200 G HN 1.140 nan 8.290 nan 0.000 0.430 201 G N 1.129 109.598 108.800 -0.553 0.000 2.360 201 G HA2 0.378 4.338 3.960 -0.000 0.000 0.276 201 G HA3 0.378 4.338 3.960 -0.000 0.000 0.276 201 G C -1.691 173.388 174.900 0.298 0.000 1.256 201 G CA -0.801 44.155 45.100 -0.239 0.000 0.890 201 G HN 0.334 nan 8.290 nan 0.000 0.486 202 Y N 0.982 121.484 120.300 0.337 0.000 2.488 202 Y HA 0.412 4.962 4.550 -0.000 0.000 0.325 202 Y C 2.144 178.118 175.900 0.123 0.000 1.204 202 Y CA -0.427 57.824 58.100 0.251 0.000 1.229 202 Y CB 0.643 39.171 38.460 0.114 0.000 1.274 202 Y HN 0.731 nan 8.280 nan 0.000 0.493 203 H N -0.622 118.618 119.070 0.282 0.000 2.387 203 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 203 H C -1.468 173.871 175.328 0.018 0.000 1.099 203 H CA 1.522 57.610 56.048 0.065 0.000 1.315 203 H CB -1.745 28.004 29.762 -0.021 0.000 1.380 203 H HN 0.400 nan 8.280 nan 0.000 0.513 204 P HA -0.135 nan 4.420 nan 0.000 0.214 204 P C 1.487 178.770 177.300 -0.029 0.000 1.163 204 P CA 1.908 64.945 63.100 -0.105 0.000 0.889 204 P CB 0.055 31.678 31.700 -0.129 0.000 0.790 205 E N -1.485 118.708 120.200 -0.012 0.000 2.072 205 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 205 E C 1.963 178.308 176.600 -0.426 0.000 0.985 205 E CA 1.033 57.385 56.400 -0.080 0.000 0.801 205 E CB -0.963 28.762 29.700 0.042 0.000 0.750 205 E HN 0.119 nan 8.360 nan 0.000 0.452 206 M N 0.220 119.552 119.600 -0.447 0.000 2.080 206 M HA -0.060 4.419 4.480 -0.000 0.000 0.260 206 M C 2.048 178.095 176.300 -0.421 0.000 1.068 206 M CA 2.160 57.094 55.300 -0.610 0.000 1.109 206 M CB -0.756 31.655 32.600 -0.315 0.000 1.342 206 M HN 0.157 nan 8.290 nan 0.000 0.405 207 G N -0.514 108.158 108.800 -0.215 0.000 2.469 207 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 207 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 207 G C 1.441 176.248 174.900 -0.156 0.000 1.150 207 G CA 0.888 45.902 45.100 -0.143 0.000 0.763 207 G HN 0.505 nan 8.290 nan 0.000 0.561 208 Q N 0.170 119.895 119.800 -0.125 0.000 2.046 208 Q HA 0.031 4.371 4.340 -0.000 0.000 0.200 208 Q C 2.795 178.708 176.000 -0.145 0.000 0.975 208 Q CA 0.755 56.536 55.803 -0.036 0.000 0.836 208 Q CB -0.344 28.500 28.738 0.178 0.000 0.896 208 Q HN 0.590 nan 8.270 nan 0.000 0.428 209 I N 0.651 120.961 120.570 -0.434 0.000 2.208 209 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 209 I C 2.333 178.156 176.117 -0.490 0.000 1.097 209 I CA 1.012 61.969 61.300 -0.571 0.000 1.363 209 I CB -0.378 37.099 38.000 -0.872 0.000 1.051 209 I HN 0.134 nan 8.210 nan 0.000 0.413 210 L N 0.194 121.080 121.223 -0.562 0.000 1.994 210 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 210 L C 2.844 179.550 176.870 -0.274 0.000 1.071 210 L CA 1.526 56.033 54.840 -0.555 0.000 0.745 210 L CB -0.625 41.153 42.059 -0.468 0.000 0.892 210 L HN 0.172 nan 8.230 nan 0.000 0.431 211 R N -0.182 120.214 120.500 -0.172 0.000 2.083 211 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 211 R C 2.267 178.535 176.300 -0.052 0.000 1.137 211 R CA 1.553 57.605 56.100 -0.081 0.000 0.951 211 R CB -0.417 29.856 30.300 -0.044 0.000 0.851 211 R HN 0.478 nan 8.270 nan 0.000 0.434 212 Q N -0.119 119.652 119.800 -0.048 0.000 2.291 212 Q HA -0.040 4.300 4.340 -0.000 0.000 0.205 212 Q C 2.057 178.062 176.000 0.007 0.000 0.970 212 Q CA 1.173 56.977 55.803 0.001 0.000 0.876 212 Q CB 0.055 28.822 28.738 0.049 0.000 0.935 212 Q HN 0.379 nan 8.270 nan 0.000 0.455 213 A N 0.942 123.745 122.820 -0.028 0.000 1.872 213 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 213 A C 1.960 179.579 177.584 0.059 0.000 1.187 213 A CA 0.804 52.871 52.037 0.049 0.000 0.614 213 A CB -0.092 18.970 19.000 0.103 0.000 0.826 213 A HN 0.095 nan 8.150 nan 0.000 0.442 214 R N -0.053 120.460 120.500 0.022 0.000 2.092 214 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 214 R C 2.283 178.601 176.300 0.030 0.000 1.119 214 R CA 1.306 57.427 56.100 0.035 0.000 0.970 214 R CB -1.304 29.006 30.300 0.017 0.000 0.864 214 R HN 0.502 nan 8.270 nan 0.000 0.440 215 A N 1.085 123.916 122.820 0.019 0.000 2.070 215 A HA -0.007 4.313 4.320 -0.000 0.000 0.220 215 A C 1.930 179.531 177.584 0.028 0.000 1.159 215 A CA 1.600 53.650 52.037 0.021 0.000 0.656 215 A CB -0.251 18.758 19.000 0.016 0.000 0.800 215 A HN 0.303 nan 8.150 nan 0.000 0.453 216 A N -1.700 121.142 122.820 0.037 0.000 2.379 216 A HA 0.457 4.777 4.320 -0.000 0.000 0.236 216 A C 1.555 179.165 177.584 0.044 0.000 1.272 216 A CA 0.907 52.969 52.037 0.041 0.000 0.886 216 A CB -0.985 18.045 19.000 0.050 0.000 0.962 216 A HN 1.807 nan 8.150 nan 0.000 0.504 217 G N -1.156 107.670 108.800 0.044 0.000 2.153 217 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.252 217 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.252 217 G C -0.166 174.767 174.900 0.054 0.000 0.994 217 G CA 0.283 45.410 45.100 0.045 0.000 0.698 217 G HN 0.360 nan 8.290 nan 0.000 0.521 218 L N 0.178 121.443 121.223 0.070 0.000 2.326 218 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 218 L C 1.505 178.430 176.870 0.092 0.000 1.092 218 L CA 0.338 55.227 54.840 0.083 0.000 0.810 218 L CB 1.479 43.606 42.059 0.112 0.000 1.153 218 L HN 0.393 nan 8.230 nan 0.000 0.439 219 K N 0.184 120.628 120.400 0.072 0.000 2.397 219 K HA 0.199 4.518 4.320 -0.000 0.000 0.202 219 K C 0.192 176.827 176.600 0.058 0.000 1.022 219 K CA -0.282 56.050 56.287 0.074 0.000 1.141 219 K CB -0.136 32.399 32.500 0.058 0.000 0.857 219 K HN 0.461 nan 8.250 nan 0.000 0.514 220 T N 2.654 117.221 114.554 0.021 0.000 2.903 220 T HA -0.129 4.221 4.350 -0.000 0.000 0.299 220 T C -0.104 174.475 174.700 -0.203 0.000 1.041 220 T CA 0.496 62.508 62.100 -0.146 0.000 1.138 220 T CB 0.607 69.283 68.868 -0.320 0.000 1.040 220 T HN 0.351 nan 8.240 nan 0.000 0.524 221 Q N 2.166 121.825 119.800 -0.236 0.000 2.267 221 Q HA 0.512 4.852 4.340 -0.000 0.000 0.255 221 Q C -1.424 174.237 176.000 -0.565 0.000 0.923 221 Q CA -0.135 55.579 55.803 -0.148 0.000 0.925 221 Q CB 0.381 29.165 28.738 0.077 0.000 1.195 221 Q HN 0.550 nan 8.270 nan 0.000 0.417 222 F N 2.670 122.470 119.950 -0.249 0.000 2.523 222 F HA 0.640 5.167 4.527 -0.000 0.000 0.329 222 F C 0.008 175.625 175.800 -0.305 0.000 1.061 222 F CA -0.963 56.815 58.000 -0.370 0.000 0.967 222 F CB 1.929 40.783 39.000 -0.244 0.000 1.218 222 F HN 0.516 nan 8.300 nan 0.000 0.480 223 M N 1.203 120.714 119.600 -0.149 0.000 2.365 223 M HA 0.682 5.162 4.480 -0.000 0.000 0.287 223 M C -1.311 174.851 176.300 -0.230 0.000 1.154 223 M CA -0.147 55.120 55.300 -0.056 0.000 0.941 223 M CB 2.149 34.851 32.600 0.170 0.000 1.704 223 M HN 0.730 nan 8.290 nan 0.000 0.479 224 G N 3.276 111.976 108.800 -0.166 0.000 2.733 224 G HA2 0.853 4.813 3.960 -0.000 0.000 0.288 224 G HA3 0.853 4.813 3.960 -0.000 0.000 0.288 224 G C -3.430 171.412 174.900 -0.097 0.000 1.373 224 G CA -1.149 43.794 45.100 -0.261 0.000 0.895 224 G HN 0.431 nan 8.290 nan 0.000 0.479 225 P HA 0.152 nan 4.420 nan 0.000 0.279 225 P C 0.553 177.930 177.300 0.127 0.000 1.282 225 P CA -0.258 62.883 63.100 0.069 0.000 0.788 225 P CB 1.298 33.031 31.700 0.055 0.000 1.139 226 E N 0.338 120.641 120.200 0.171 0.000 2.267 226 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 226 E C 1.755 178.437 176.600 0.136 0.000 0.998 226 E CA 1.989 58.479 56.400 0.151 0.000 0.830 226 E CB -1.532 28.323 29.700 0.258 0.000 0.751 226 E HN 0.618 nan 8.360 nan 0.000 0.491 227 G N 1.440 110.425 108.800 0.308 0.000 2.470 227 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 227 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 227 G C 1.595 176.733 174.900 0.397 0.000 1.121 227 G CA 1.284 46.615 45.100 0.385 0.000 0.766 227 G HN 0.372 nan 8.290 nan 0.000 0.553 228 V N -3.215 116.809 119.914 0.184 0.000 3.660 228 V HA 0.671 4.790 4.120 -0.000 0.000 0.276 228 V C 1.378 177.271 176.094 -0.334 0.000 1.317 228 V CA 0.310 62.635 62.300 0.041 0.000 1.097 228 V CB 0.094 31.919 31.823 0.004 0.000 0.863 228 V HN 0.296 nan 8.190 nan 0.000 0.438 229 A N 3.090 125.666 122.820 -0.406 0.000 3.004 229 A HA 0.658 4.978 4.320 -0.000 0.000 0.286 229 A C 0.187 177.236 177.584 -0.891 0.000 1.632 229 A CA 0.266 51.759 52.037 -0.906 0.000 1.339 229 A CB -1.444 17.282 19.000 -0.456 0.000 1.136 229 A HN 0.999 nan 8.150 nan 0.000 0.577 230 N N -2.075 116.061 118.700 -0.940 0.000 2.961 230 N HA 0.239 4.979 4.740 -0.000 0.000 0.245 230 N C 0.257 175.773 175.510 0.011 0.000 1.404 230 N CA -0.241 52.641 53.050 -0.282 0.000 0.880 230 N CB 0.684 39.038 38.487 -0.223 0.000 1.461 230 N HN 0.344 nan 8.380 nan 0.000 0.510 231 V N -2.442 117.576 119.914 0.174 0.000 2.688 231 V HA -0.134 3.986 4.120 -0.000 0.000 0.256 231 V C 1.471 177.590 176.094 0.040 0.000 1.084 231 V CA 1.999 64.408 62.300 0.182 0.000 1.103 231 V CB -0.997 30.899 31.823 0.122 0.000 0.688 231 V HN 0.631 nan 8.190 nan 0.000 0.480 232 S N 0.297 115.916 115.700 -0.135 0.000 2.428 232 S HA 0.070 4.540 4.470 -0.000 0.000 0.230 232 S C 1.805 176.362 174.600 -0.071 0.000 1.014 232 S CA 1.423 59.528 58.200 -0.159 0.000 0.957 232 S CB -0.294 62.678 63.200 -0.379 0.000 0.784 232 S HN 0.606 nan 8.310 nan 0.000 0.499 233 L N 1.460 122.616 121.223 -0.112 0.000 2.027 233 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 233 L C 2.044 178.956 176.870 0.070 0.000 1.074 233 L CA 1.575 56.407 54.840 -0.014 0.000 0.745 233 L CB -1.093 40.875 42.059 -0.152 0.000 0.898 233 L HN 0.257 nan 8.230 nan 0.000 0.433 234 S N 0.265 116.073 115.700 0.180 0.000 2.382 234 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 234 S C 1.562 176.224 174.600 0.102 0.000 1.027 234 S CA 1.615 59.940 58.200 0.209 0.000 0.991 234 S CB -0.423 62.948 63.200 0.286 0.000 0.823 234 S HN 0.554 nan 8.310 nan 0.000 0.469 235 N N 1.136 119.882 118.700 0.075 0.000 2.025 235 N HA -0.073 4.667 4.740 -0.000 0.000 0.194 235 N C 1.701 177.234 175.510 0.039 0.000 1.044 235 N CA 1.589 54.666 53.050 0.047 0.000 0.851 235 N CB -0.343 38.164 38.487 0.033 0.000 1.036 235 N HN 0.287 nan 8.380 nan 0.000 0.422 236 I N 0.920 121.514 120.570 0.040 0.000 2.127 236 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 236 I C 2.301 178.427 176.117 0.015 0.000 1.075 236 I CA 1.235 62.553 61.300 0.030 0.000 1.334 236 I CB -0.306 37.716 38.000 0.037 0.000 1.040 236 I HN 0.196 nan 8.210 nan 0.000 0.405 237 A N 0.067 122.895 122.820 0.013 0.000 2.123 237 A HA 0.338 4.658 4.320 -0.000 0.000 0.214 237 A C 1.635 179.225 177.584 0.010 0.000 1.152 237 A CA 0.839 52.872 52.037 -0.007 0.000 0.728 237 A CB -0.832 18.148 19.000 -0.033 0.000 0.814 237 A HN 0.563 nan 8.150 nan 0.000 0.464 238 G N -0.226 108.593 108.800 0.031 0.000 2.566 238 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.280 238 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.280 238 G C 0.551 175.474 174.900 0.038 0.000 1.225 238 G CA 0.288 45.407 45.100 0.031 0.000 0.966 238 G HN 0.231 nan 8.290 nan 0.000 0.560 239 E N 0.629 120.847 120.200 0.029 0.000 2.401 239 E HA -0.032 4.318 4.350 -0.000 0.000 0.199 239 E C 2.715 179.336 176.600 0.035 0.000 1.023 239 E CA 1.170 57.590 56.400 0.034 0.000 0.859 239 E CB -0.370 29.347 29.700 0.027 0.000 0.780 239 E HN 0.383 nan 8.360 nan 0.000 0.523 240 S N 0.256 115.967 115.700 0.017 0.000 2.603 240 S HA 0.035 4.505 4.470 -0.000 0.000 0.229 240 S C 1.707 176.303 174.600 -0.007 0.000 0.972 240 S CA 0.549 58.745 58.200 -0.006 0.000 0.935 240 S CB 0.189 63.362 63.200 -0.045 0.000 0.769 240 S HN 0.332 nan 8.310 nan 0.000 0.536 241 A N 0.849 123.698 122.820 0.049 0.000 2.178 241 A HA 0.211 4.530 4.320 -0.000 0.000 0.211 241 A C 0.820 178.507 177.584 0.171 0.000 1.157 241 A CA 0.020 52.128 52.037 0.120 0.000 0.780 241 A CB -0.028 19.114 19.000 0.237 0.000 0.828 241 A HN 0.351 nan 8.150 nan 0.000 0.476 242 E N -0.659 119.605 120.200 0.107 0.000 2.360 242 E HA 0.406 4.756 4.350 -0.000 0.000 0.269 242 E C 1.201 177.853 176.600 0.086 0.000 1.022 242 E CA 1.063 57.517 56.400 0.090 0.000 0.887 242 E CB 0.320 30.071 29.700 0.086 0.000 0.990 242 E HN 0.684 nan 8.360 nan 0.000 0.426 243 G N 3.158 111.995 108.800 0.060 0.000 2.241 243 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 243 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 243 G C 0.028 174.985 174.900 0.095 0.000 0.998 243 G CA 0.068 45.215 45.100 0.079 0.000 0.621 243 G HN 0.595 nan 8.290 nan 0.000 0.519 244 L N 1.695 122.984 121.223 0.111 0.000 2.525 244 L HA 0.566 4.906 4.340 -0.000 0.000 0.278 244 L C 0.585 177.523 176.870 0.114 0.000 1.218 244 L CA 0.200 55.111 54.840 0.117 0.000 0.878 244 L CB 0.415 42.534 42.059 0.101 0.000 1.127 244 L HN 0.248 nan 8.230 nan 0.000 0.492 245 L N 5.838 127.120 121.223 0.099 0.000 2.325 245 L HA 0.712 5.052 4.340 -0.000 0.000 0.279 245 L C -0.517 176.396 176.870 0.072 0.000 1.054 245 L CA -0.717 54.172 54.840 0.081 0.000 0.804 245 L CB 1.702 43.816 42.059 0.090 0.000 1.200 245 L HN 0.601 nan 8.230 nan 0.000 0.436 246 V N -1.177 118.792 119.914 0.092 0.000 3.012 246 V HA 0.699 4.818 4.120 -0.000 0.000 0.307 246 V C -0.347 175.850 176.094 0.171 0.000 1.166 246 V CA -0.639 61.724 62.300 0.105 0.000 0.974 246 V CB 1.810 33.675 31.823 0.071 0.000 1.040 246 V HN 0.766 nan 8.190 nan 0.000 0.428 247 T N 0.951 115.603 114.554 0.164 0.000 2.902 247 T HA 0.883 5.233 4.350 -0.000 0.000 0.283 247 T C -0.518 174.365 174.700 0.305 0.000 1.009 247 T CA -0.371 61.861 62.100 0.221 0.000 1.051 247 T CB 1.522 70.455 68.868 0.107 0.000 0.999 247 T HN 1.636 nan 8.240 nan 0.000 0.474 248 K N 0.378 121.089 120.400 0.519 0.000 2.703 248 K HA 0.500 4.819 4.320 -0.000 0.000 0.285 248 K C -3.595 173.324 176.600 0.531 0.000 1.014 248 K CA -1.672 54.928 56.287 0.522 0.000 0.858 248 K CB 0.191 32.808 32.500 0.195 0.000 1.467 248 K HN 0.286 nan 8.250 nan 0.000 0.383 249 P HA -0.096 nan 4.420 nan 0.000 0.270 249 P C -0.990 176.271 177.300 -0.064 0.000 1.221 249 P CA -0.249 62.956 63.100 0.174 0.000 0.788 249 P CB 0.469 32.379 31.700 0.350 0.000 0.904 250 K N 1.885 122.072 120.400 -0.355 0.000 2.286 250 K HA 0.031 4.351 4.320 -0.000 0.000 0.256 250 K C -0.077 176.097 176.600 -0.710 0.000 0.999 250 K CA -0.088 55.950 56.287 -0.415 0.000 0.908 250 K CB 0.048 32.220 32.500 -0.547 0.000 0.981 250 K HN 0.260 nan 8.250 nan 0.000 0.500 251 N N 3.248 121.706 118.700 -0.403 0.000 2.971 251 N HA 0.004 4.744 4.740 -0.000 0.000 0.294 251 N C -0.099 175.120 175.510 -0.484 0.000 1.210 251 N CA 0.140 52.952 53.050 -0.396 0.000 1.157 251 N CB -0.382 37.983 38.487 -0.203 0.000 1.450 251 N HN 0.472 nan 8.380 nan 0.000 0.527 252 Y N 0.392 120.441 120.300 -0.418 0.000 2.365 252 Y HA -0.195 4.354 4.550 -0.000 0.000 0.287 252 Y C 2.024 177.240 175.900 -1.140 0.000 1.162 252 Y CA 0.817 58.499 58.100 -0.697 0.000 1.260 252 Y CB -0.240 37.792 38.460 -0.714 0.000 0.976 252 Y HN 0.414 nan 8.280 nan 0.000 0.548 253 D N -0.566 119.236 120.400 -0.997 0.000 2.363 253 D HA -0.125 4.515 4.640 -0.000 0.000 0.220 253 D C 1.148 177.245 176.300 -0.338 0.000 0.994 253 D CA 0.662 54.220 54.000 -0.736 0.000 0.890 253 D CB -0.200 40.521 40.800 -0.131 0.000 0.906 253 D HN 0.388 nan 8.370 nan 0.000 0.530 254 Q N 0.407 120.033 119.800 -0.290 0.000 2.356 254 Q HA 0.123 4.463 4.340 -0.000 0.000 0.205 254 Q C 0.424 176.335 176.000 -0.147 0.000 0.901 254 Q CA -0.037 55.667 55.803 -0.166 0.000 0.938 254 Q CB 1.308 29.971 28.738 -0.125 0.000 1.081 254 Q HN 0.192 nan 8.270 nan 0.000 0.517 255 V N 3.966 123.767 119.914 -0.190 0.000 2.450 255 V HA -0.018 4.102 4.120 -0.000 0.000 0.281 255 V C -1.404 174.631 176.094 -0.099 0.000 1.019 255 V CA -0.452 61.773 62.300 -0.125 0.000 1.062 255 V CB 0.613 32.365 31.823 -0.119 0.000 0.979 255 V HN 0.080 nan 8.190 nan 0.000 0.477 256 P HA -0.188 nan 4.420 nan 0.000 0.217 256 P C 1.517 178.798 177.300 -0.032 0.000 1.148 256 P CA 1.615 64.690 63.100 -0.042 0.000 0.828 256 P CB 0.231 31.914 31.700 -0.030 0.000 0.783 257 A N -0.400 122.401 122.820 -0.032 0.000 1.972 257 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 257 A C 1.952 179.528 177.584 -0.014 0.000 1.169 257 A CA 1.600 53.627 52.037 -0.017 0.000 0.635 257 A CB -1.185 17.808 19.000 -0.013 0.000 0.810 257 A HN 0.145 nan 8.150 nan 0.000 0.446 258 N N -0.316 118.360 118.700 -0.040 0.000 2.515 258 N HA -0.043 4.697 4.740 -0.000 0.000 0.185 258 N C 1.338 176.867 175.510 0.031 0.000 1.109 258 N CA 0.648 53.685 53.050 -0.022 0.000 0.903 258 N CB -0.221 38.169 38.487 -0.162 0.000 0.969 258 N HN 0.601 nan 8.380 nan 0.000 0.450 259 K N 0.952 121.358 120.400 0.011 0.000 2.113 259 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 259 K C -0.920 175.717 176.600 0.061 0.000 1.047 259 K CA 1.220 57.528 56.287 0.035 0.000 0.928 259 K CB -0.388 32.121 32.500 0.015 0.000 0.716 259 K HN 0.113 nan 8.250 nan 0.000 0.446 260 P HA -0.144 nan 4.420 nan 0.000 0.216 260 P C 1.045 178.389 177.300 0.074 0.000 1.150 260 P CA 1.222 64.356 63.100 0.056 0.000 0.837 260 P CB 0.079 31.808 31.700 0.048 0.000 0.786 261 I N -1.516 119.107 120.570 0.089 0.000 2.202 261 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 261 I C 2.189 178.386 176.117 0.133 0.000 1.091 261 I CA 1.115 62.466 61.300 0.086 0.000 1.368 261 I CB -0.832 37.165 38.000 -0.005 0.000 1.058 261 I HN -0.198 nan 8.210 nan 0.000 0.410 262 V N 1.045 121.093 119.914 0.223 0.000 2.282 262 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 262 V C 2.144 178.309 176.094 0.118 0.000 1.057 262 V CA 2.147 64.575 62.300 0.214 0.000 1.032 262 V CB -0.708 31.225 31.823 0.184 0.000 0.645 262 V HN 0.424 nan 8.190 nan 0.000 0.447 263 D N 0.367 120.820 120.400 0.088 0.000 2.078 263 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 263 D C 2.278 178.611 176.300 0.056 0.000 0.990 263 D CA 1.826 55.862 54.000 0.061 0.000 0.827 263 D CB -0.557 40.272 40.800 0.049 0.000 0.975 263 D HN 0.430 nan 8.370 nan 0.000 0.451 264 A N 0.877 123.732 122.820 0.058 0.000 1.917 264 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 264 A C 2.443 180.055 177.584 0.048 0.000 1.182 264 A CA 1.315 53.384 52.037 0.052 0.000 0.633 264 A CB -0.891 18.146 19.000 0.061 0.000 0.819 264 A HN 0.221 nan 8.150 nan 0.000 0.448 265 I N -0.678 119.924 120.570 0.052 0.000 2.142 265 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 265 I C 2.437 178.580 176.117 0.044 0.000 1.078 265 I CA 1.701 63.027 61.300 0.043 0.000 1.343 265 I CB -0.246 37.774 38.000 0.033 0.000 1.046 265 I HN 0.273 nan 8.210 nan 0.000 0.405 266 K N 0.712 121.144 120.400 0.052 0.000 2.211 266 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 266 K C 2.016 178.636 176.600 0.034 0.000 1.047 266 K CA 1.315 57.628 56.287 0.045 0.000 0.935 266 K CB -0.232 32.297 32.500 0.047 0.000 0.728 266 K HN 0.339 nan 8.250 nan 0.000 0.452 267 A N 1.324 124.164 122.820 0.034 0.000 2.168 267 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 267 A C 1.374 178.973 177.584 0.024 0.000 1.152 267 A CA 1.099 53.152 52.037 0.027 0.000 0.716 267 A CB -0.028 18.989 19.000 0.028 0.000 0.794 267 A HN 0.177 nan 8.150 nan 0.000 0.465 268 K N -1.290 119.126 120.400 0.026 0.000 2.399 268 K HA 0.183 4.503 4.320 -0.000 0.000 0.204 268 K C -0.195 176.418 176.600 0.021 0.000 1.023 268 K CA -0.189 56.111 56.287 0.022 0.000 1.127 268 K CB 0.489 33.003 32.500 0.024 0.000 0.856 268 K HN 0.145 nan 8.250 nan 0.000 0.514 269 K N 0.950 121.364 120.400 0.023 0.000 3.209 269 K HA -0.192 4.127 4.320 -0.000 0.000 0.289 269 K C -0.651 175.964 176.600 0.026 0.000 1.191 269 K CA 0.838 57.138 56.287 0.022 0.000 0.851 269 K CB -1.545 30.965 32.500 0.017 0.000 1.242 269 K HN 0.337 nan 8.250 nan 0.000 0.480 270 Q N -0.154 119.664 119.800 0.031 0.000 2.193 270 Q HA 0.306 4.646 4.340 -0.000 0.000 0.246 270 Q C -0.468 175.558 176.000 0.043 0.000 0.959 270 Q CA -0.909 54.915 55.803 0.035 0.000 0.904 270 Q CB 1.053 29.812 28.738 0.035 0.000 1.238 270 Q HN 0.059 nan 8.270 nan 0.000 0.469 271 D N 1.528 121.958 120.400 0.049 0.000 2.359 271 D HA 0.155 4.795 4.640 -0.000 0.000 0.230 271 D C -1.854 174.491 176.300 0.075 0.000 1.118 271 D CA -1.969 52.070 54.000 0.064 0.000 0.844 271 D CB 1.183 42.023 40.800 0.065 0.000 1.059 271 D HN 0.243 nan 8.370 nan 0.000 0.493 272 P HA 0.033 nan 4.420 nan 0.000 0.261 272 P C 0.717 178.209 177.300 0.320 0.000 1.268 272 P CA 0.077 63.266 63.100 0.147 0.000 0.833 272 P CB 0.331 32.144 31.700 0.187 0.000 1.231 273 S N -1.205 114.638 115.700 0.239 0.000 2.527 273 S HA 0.137 4.607 4.470 -0.000 0.000 0.222 273 S C 1.292 176.051 174.600 0.265 0.000 0.985 273 S CA 0.000 58.353 58.200 0.255 0.000 0.921 273 S CB -1.036 62.246 63.200 0.137 0.000 0.772 273 S HN 0.151 nan 8.310 nan 0.000 0.529 274 G N 0.378 109.309 108.800 0.218 0.000 2.442 274 G HA2 0.528 4.488 3.960 -0.000 0.000 0.249 274 G HA3 0.528 4.488 3.960 -0.000 0.000 0.249 274 G C 1.009 176.038 174.900 0.215 0.000 1.263 274 G CA -0.222 44.963 45.100 0.141 0.000 0.846 274 G HN 0.434 nan 8.290 nan 0.000 0.555 275 A N 2.303 125.161 122.820 0.062 0.000 1.940 275 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 275 A C 1.850 179.627 177.584 0.322 0.000 1.176 275 A CA 1.328 53.485 52.037 0.200 0.000 0.631 275 A CB -0.405 18.570 19.000 -0.042 0.000 0.814 275 A HN 0.588 nan 8.150 nan 0.000 0.446 276 F N -0.363 119.713 119.950 0.209 0.000 2.604 276 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 276 F C 2.199 178.010 175.800 0.018 0.000 1.131 276 F CA 0.067 58.135 58.000 0.113 0.000 1.457 276 F CB -1.045 37.999 39.000 0.074 0.000 1.095 276 F HN 0.026 nan 8.300 nan 0.000 0.574 277 V N -1.413 118.545 119.914 0.073 0.000 2.358 277 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 277 V C 1.985 177.819 176.094 -0.433 0.000 1.047 277 V CA 1.597 63.740 62.300 -0.262 0.000 1.035 277 V CB -0.825 30.676 31.823 -0.536 0.000 0.658 277 V HN 0.358 nan 8.190 nan 0.000 0.452 278 W N 0.628 122.044 121.300 0.194 0.000 2.443 278 W HA -0.096 4.564 4.660 -0.000 0.000 0.296 278 W C 2.838 179.416 176.519 0.099 0.000 1.202 278 W CA 1.538 58.958 57.345 0.126 0.000 1.312 278 W CB -1.219 28.320 29.460 0.133 0.000 1.120 278 W HN 0.316 nan 8.180 nan 0.000 0.536 279 T N -3.189 111.552 114.554 0.311 0.000 2.821 279 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 279 T C 1.551 176.338 174.700 0.145 0.000 1.046 279 T CA 1.865 64.100 62.100 0.226 0.000 1.139 279 T CB -0.988 68.054 68.868 0.290 0.000 0.871 279 T HN -0.009 nan 8.240 nan 0.000 0.454 280 T N 0.627 115.248 114.554 0.112 0.000 2.812 280 T HA 0.000 4.350 4.350 -0.000 0.000 0.264 280 T C 1.505 176.213 174.700 0.013 0.000 1.042 280 T CA 1.130 63.239 62.100 0.014 0.000 1.140 280 T CB -0.628 68.212 68.868 -0.046 0.000 0.870 280 T HN 0.436 nan 8.240 nan 0.000 0.445 281 Y N 2.270 122.518 120.300 -0.088 0.000 2.128 281 Y HA -0.110 4.440 4.550 -0.000 0.000 0.284 281 Y C 2.601 178.494 175.900 -0.011 0.000 1.154 281 Y CA 0.979 59.028 58.100 -0.085 0.000 1.149 281 Y CB -0.833 37.536 38.460 -0.152 0.000 0.976 281 Y HN 0.192 nan 8.280 nan 0.000 0.505 282 A N 0.233 123.213 122.820 0.267 0.000 1.908 282 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 282 A C 2.451 180.121 177.584 0.143 0.000 1.181 282 A CA 2.216 54.372 52.037 0.198 0.000 0.627 282 A CB -1.554 17.529 19.000 0.138 0.000 0.818 282 A HN 0.591 nan 8.150 nan 0.000 0.445 283 A N -0.681 122.199 122.820 0.100 0.000 1.933 283 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 283 A C 2.050 179.628 177.584 -0.009 0.000 1.175 283 A CA 1.597 53.670 52.037 0.061 0.000 0.628 283 A CB -0.447 18.564 19.000 0.018 0.000 0.814 283 A HN 0.402 nan 8.150 nan 0.000 0.444 284 L N -0.413 120.768 121.223 -0.069 0.000 2.093 284 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 284 L C 2.562 179.370 176.870 -0.102 0.000 1.085 284 L CA 1.823 56.581 54.840 -0.138 0.000 0.755 284 L CB -1.448 40.458 42.059 -0.254 0.000 0.904 284 L HN 0.558 nan 8.230 nan 0.000 0.435 285 Q N -1.365 118.414 119.800 -0.035 0.000 2.230 285 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 285 Q C 2.305 178.343 176.000 0.064 0.000 0.963 285 Q CA 1.252 57.072 55.803 0.028 0.000 0.866 285 Q CB 0.137 28.949 28.738 0.123 0.000 0.931 285 Q HN 0.396 nan 8.270 nan 0.000 0.452 286 S N 0.887 116.645 115.700 0.096 0.000 2.371 286 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 286 S C 1.748 176.346 174.600 -0.004 0.000 1.029 286 S CA 0.634 58.914 58.200 0.133 0.000 0.978 286 S CB -0.138 63.187 63.200 0.208 0.000 0.833 286 S HN 0.248 nan 8.310 nan 0.000 0.466 287 L N 2.095 123.278 121.223 -0.068 0.000 2.131 287 L HA -0.051 4.288 4.340 -0.000 0.000 0.210 287 L C 2.355 179.117 176.870 -0.179 0.000 1.092 287 L CA 1.718 56.463 54.840 -0.158 0.000 0.759 287 L CB -0.710 41.237 42.059 -0.185 0.000 0.903 287 L HN 0.325 nan 8.230 nan 0.000 0.435 288 Q N -0.705 119.020 119.800 -0.124 0.000 2.046 288 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 288 Q C 2.144 178.082 176.000 -0.104 0.000 0.975 288 Q CA 1.742 57.474 55.803 -0.118 0.000 0.836 288 Q CB -0.213 28.479 28.738 -0.076 0.000 0.896 288 Q HN 0.610 nan 8.270 nan 0.000 0.428 289 A N 0.518 123.311 122.820 -0.045 0.000 1.940 289 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 289 A C 2.235 179.723 177.584 -0.161 0.000 1.176 289 A CA 1.721 53.746 52.037 -0.020 0.000 0.631 289 A CB -1.249 17.832 19.000 0.135 0.000 0.814 289 A HN 0.616 nan 8.150 nan 0.000 0.446 290 G N -0.335 108.375 108.800 -0.150 0.000 2.404 290 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.215 290 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.215 290 G C 1.465 176.194 174.900 -0.284 0.000 1.174 290 G CA 0.889 45.849 45.100 -0.233 0.000 0.780 290 G HN 0.432 nan 8.290 nan 0.000 0.537 291 L N 0.697 121.759 121.223 -0.268 0.000 2.362 291 L HA 0.006 4.346 4.340 -0.000 0.000 0.219 291 L C 2.376 179.124 176.870 -0.204 0.000 1.134 291 L CA 0.276 54.960 54.840 -0.260 0.000 0.807 291 L CB -0.227 41.654 42.059 -0.297 0.000 0.927 291 L HN 0.182 nan 8.230 nan 0.000 0.447 292 N N -0.625 117.946 118.700 -0.215 0.000 2.409 292 N HA -0.104 4.636 4.740 -0.000 0.000 0.179 292 N C 1.652 177.033 175.510 -0.215 0.000 1.032 292 N CA 0.766 53.707 53.050 -0.181 0.000 0.898 292 N CB 0.288 38.685 38.487 -0.150 0.000 0.971 292 N HN 0.414 nan 8.380 nan 0.000 0.441 293 Q N -0.508 119.098 119.800 -0.323 0.000 2.304 293 Q HA 0.187 4.526 4.340 -0.000 0.000 0.204 293 Q C 0.579 176.467 176.000 -0.186 0.000 0.936 293 Q CA 0.328 55.938 55.803 -0.321 0.000 0.878 293 Q CB 0.566 28.924 28.738 -0.633 0.000 0.983 293 Q HN 0.064 nan 8.270 nan 0.000 0.516 294 S N -0.019 115.579 115.700 -0.170 0.000 2.587 294 S HA 0.217 4.687 4.470 -0.000 0.000 0.269 294 S C -1.155 173.404 174.600 -0.068 0.000 1.154 294 S CA -0.359 57.788 58.200 -0.089 0.000 0.824 294 S CB 1.017 64.185 63.200 -0.053 0.000 1.118 294 S HN 0.207 nan 8.310 nan 0.000 0.462 295 D N 0.654 121.051 120.400 -0.005 0.000 2.369 295 D HA 0.127 4.767 4.640 -0.000 0.000 0.211 295 D C 0.022 176.418 176.300 0.161 0.000 1.077 295 D CA -0.066 53.981 54.000 0.079 0.000 0.842 295 D CB -0.158 40.690 40.800 0.080 0.000 0.947 295 D HN 0.492 nan 8.370 nan 0.000 0.509 296 D N 0.986 121.433 120.400 0.080 0.000 2.249 296 D HA 0.166 4.805 4.640 -0.000 0.000 0.246 296 D C -1.610 174.737 176.300 0.079 0.000 1.114 296 D CA -2.021 52.018 54.000 0.066 0.000 0.854 296 D CB 2.213 43.029 40.800 0.026 0.000 1.132 296 D HN -0.300 nan 8.370 nan 0.000 0.461 297 P HA -0.268 nan 4.420 nan 0.000 0.216 297 P C 0.949 178.263 177.300 0.024 0.000 1.167 297 P CA 2.047 65.184 63.100 0.062 0.000 0.914 297 P CB 0.078 31.776 31.700 -0.003 0.000 0.793 298 A N -0.716 122.110 122.820 0.011 0.000 1.908 298 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 298 A C 2.256 179.850 177.584 0.018 0.000 1.181 298 A CA 2.128 54.170 52.037 0.008 0.000 0.627 298 A CB -1.404 17.600 19.000 0.008 0.000 0.818 298 A HN 0.111 nan 8.150 nan 0.000 0.445 299 E N -0.025 120.189 120.200 0.024 0.000 2.077 299 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 299 E C 1.834 178.465 176.600 0.051 0.000 0.989 299 E CA 1.231 57.652 56.400 0.036 0.000 0.800 299 E CB -0.317 29.396 29.700 0.023 0.000 0.746 299 E HN 0.694 nan 8.360 nan 0.000 0.452 300 I N 0.076 120.658 120.570 0.021 0.000 2.142 300 I HA -0.306 3.863 4.170 -0.000 0.000 0.240 300 I C 2.332 178.453 176.117 0.006 0.000 1.078 300 I CA 1.111 62.412 61.300 0.002 0.000 1.343 300 I CB -0.512 37.464 38.000 -0.040 0.000 1.046 300 I HN 0.121 nan 8.210 nan 0.000 0.405 301 A N 0.713 123.515 122.820 -0.031 0.000 1.892 301 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 301 A C 2.417 179.975 177.584 -0.043 0.000 1.188 301 A CA 2.007 53.997 52.037 -0.078 0.000 0.631 301 A CB -0.635 18.330 19.000 -0.058 0.000 0.822 301 A HN 0.329 nan 8.150 nan 0.000 0.447 302 K N -1.695 118.712 120.400 0.012 0.000 1.991 302 K HA -0.226 4.093 4.320 -0.000 0.000 0.212 302 K C 1.979 178.603 176.600 0.039 0.000 1.049 302 K CA 2.027 58.331 56.287 0.028 0.000 0.932 302 K CB -0.495 32.033 32.500 0.047 0.000 0.717 302 K HN 0.536 nan 8.250 nan 0.000 0.441 303 Y N 1.811 122.095 120.300 -0.027 0.000 2.139 303 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 303 Y C 1.918 177.817 175.900 -0.002 0.000 1.179 303 Y CA 1.706 59.799 58.100 -0.012 0.000 1.161 303 Y CB -0.266 38.181 38.460 -0.022 0.000 0.970 303 Y HN 0.072 nan 8.280 nan 0.000 0.511 304 L N -0.063 121.179 121.223 0.032 0.000 2.046 304 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 304 L C 2.242 179.150 176.870 0.063 0.000 1.077 304 L CA 1.809 56.608 54.840 -0.067 0.000 0.747 304 L CB -0.552 41.210 42.059 -0.496 0.000 0.896 304 L HN 0.158 nan 8.230 nan 0.000 0.432 305 K N 0.004 120.414 120.400 0.017 0.000 2.442 305 K HA -0.034 4.286 4.320 -0.000 0.000 0.198 305 K C 1.896 178.537 176.600 0.068 0.000 1.042 305 K CA 0.899 57.260 56.287 0.123 0.000 0.958 305 K CB -0.053 32.488 32.500 0.069 0.000 0.766 305 K HN 0.273 nan 8.250 nan 0.000 0.474 306 A N 0.810 123.606 122.820 -0.040 0.000 2.147 306 A HA 0.067 4.387 4.320 -0.000 0.000 0.211 306 A C 0.518 178.022 177.584 -0.134 0.000 1.160 306 A CA 0.256 52.235 52.037 -0.097 0.000 0.781 306 A CB 0.150 19.054 19.000 -0.160 0.000 0.842 306 A HN 0.131 nan 8.150 nan 0.000 0.475 307 N N -0.941 117.666 118.700 -0.155 0.000 2.577 307 N HA 0.356 5.095 4.740 -0.000 0.000 0.285 307 N C -1.180 174.352 175.510 0.037 0.000 1.309 307 N CA -0.259 52.718 53.050 -0.122 0.000 0.798 307 N CB 1.668 39.964 38.487 -0.320 0.000 1.463 307 N HN 0.061 nan 8.380 nan 0.000 0.518 308 S N 0.471 116.183 115.700 0.021 0.000 2.437 308 S HA 0.492 4.962 4.470 -0.000 0.000 0.305 308 S C -0.814 173.826 174.600 0.066 0.000 1.109 308 S CA -0.559 57.652 58.200 0.018 0.000 1.099 308 S CB 0.243 63.438 63.200 -0.009 0.000 1.004 308 S HN 0.248 nan 8.310 nan 0.000 0.475 309 V N 5.103 125.071 119.914 0.091 0.000 2.417 309 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 309 V C -0.497 175.644 176.094 0.079 0.000 1.024 309 V CA -1.014 61.374 62.300 0.145 0.000 0.861 309 V CB 1.742 33.743 31.823 0.296 0.000 0.985 309 V HN 0.826 nan 8.190 nan 0.000 0.436 310 D N 3.588 124.034 120.400 0.077 0.000 2.351 310 D HA 0.495 5.135 4.640 -0.000 0.000 0.251 310 D C 0.430 176.775 176.300 0.076 0.000 1.137 310 D CA 0.306 54.339 54.000 0.055 0.000 0.879 310 D CB 1.753 42.583 40.800 0.050 0.000 1.181 310 D HN 0.809 nan 8.370 nan 0.000 0.448 311 T N -3.156 111.432 114.554 0.057 0.000 2.812 311 T HA 0.273 4.623 4.350 -0.000 0.000 0.294 311 T C 1.200 175.930 174.700 0.050 0.000 1.159 311 T CA -0.659 61.492 62.100 0.085 0.000 1.008 311 T CB 0.801 69.723 68.868 0.090 0.000 1.289 311 T HN 0.044 nan 8.240 nan 0.000 0.514 312 V N -1.004 118.957 119.914 0.080 0.000 2.982 312 V HA 0.019 4.139 4.120 -0.000 0.000 0.265 312 V C 1.855 177.900 176.094 -0.081 0.000 1.122 312 V CA 1.467 63.790 62.300 0.038 0.000 1.143 312 V CB -1.403 30.497 31.823 0.129 0.000 0.726 312 V HN 0.807 nan 8.190 nan 0.000 0.507 313 M N 0.560 120.057 119.600 -0.173 0.000 2.428 313 M HA 0.508 4.988 4.480 -0.000 0.000 0.239 313 M C 1.047 177.270 176.300 -0.128 0.000 1.121 313 M CA 0.829 55.871 55.300 -0.430 0.000 1.019 313 M CB 0.413 32.730 32.600 -0.472 0.000 1.485 313 M HN 0.692 nan 8.290 nan 0.000 0.484 314 G N 1.485 110.252 108.800 -0.055 0.000 2.498 314 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.651 314 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.651 314 G C -3.200 171.677 174.900 -0.038 0.000 1.284 314 G CA -1.282 43.803 45.100 -0.024 0.000 0.950 314 G HN 0.064 nan 8.290 nan 0.000 0.511 315 P HA 0.478 nan 4.420 nan 0.000 0.276 315 P C -0.252 176.975 177.300 -0.123 0.000 1.230 315 P CA 0.015 63.082 63.100 -0.055 0.000 0.776 315 P CB 0.853 32.529 31.700 -0.039 0.000 0.888 316 L N 2.262 123.368 121.223 -0.195 0.000 2.346 316 L HA 0.641 4.981 4.340 -0.000 0.000 0.274 316 L C 0.632 177.158 176.870 -0.574 0.000 1.007 316 L CA -0.434 54.137 54.840 -0.450 0.000 0.818 316 L CB 2.238 43.926 42.059 -0.619 0.000 1.284 316 L HN 0.353 nan 8.230 nan 0.000 0.424 317 T N 1.635 115.809 114.554 -0.634 0.000 2.933 317 T HA 0.526 4.876 4.350 -0.000 0.000 0.305 317 T C -1.624 172.837 174.700 -0.399 0.000 1.092 317 T CA -0.354 61.529 62.100 -0.362 0.000 1.008 317 T CB 1.029 69.821 68.868 -0.127 0.000 1.102 317 T HN 0.407 nan 8.240 nan 0.000 0.469 318 W N 3.230 124.542 121.300 0.020 0.000 2.689 318 W HA 0.361 5.020 4.660 -0.000 0.000 0.340 318 W C 0.115 176.647 176.519 0.022 0.000 1.060 318 W CA -0.809 56.553 57.345 0.027 0.000 1.218 318 W CB 1.472 30.948 29.460 0.026 0.000 1.410 318 W HN 0.791 nan 8.180 nan 0.000 0.528 319 D N -0.022 120.525 120.400 0.244 0.000 2.440 319 D HA -0.000 4.640 4.640 -0.000 0.000 0.269 319 D C 0.834 177.223 176.300 0.149 0.000 1.249 319 D CA -0.087 54.004 54.000 0.152 0.000 1.055 319 D CB 0.633 41.498 40.800 0.109 0.000 1.104 319 D HN 0.146 nan 8.370 nan 0.000 0.561 320 E N -0.804 119.455 120.200 0.098 0.000 2.268 320 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 320 E C 1.482 178.128 176.600 0.078 0.000 0.995 320 E CA 0.698 57.145 56.400 0.078 0.000 0.836 320 E CB -0.049 29.684 29.700 0.055 0.000 0.763 320 E HN 0.470 nan 8.360 nan 0.000 0.491 321 K N -0.995 119.457 120.400 0.087 0.000 2.432 321 K HA 0.048 4.368 4.320 -0.000 0.000 0.196 321 K C 1.071 177.734 176.600 0.104 0.000 1.038 321 K CA 0.625 56.961 56.287 0.082 0.000 0.986 321 K CB 0.390 32.933 32.500 0.072 0.000 0.782 321 K HN 0.164 nan 8.250 nan 0.000 0.485 322 G N 1.884 110.768 108.800 0.141 0.000 2.134 322 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.209 322 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.209 322 G C -0.587 174.507 174.900 0.322 0.000 0.993 322 G CA -0.286 44.912 45.100 0.164 0.000 0.669 322 G HN 0.216 nan 8.290 nan 0.000 0.519 323 D N -0.042 120.529 120.400 0.285 0.000 2.229 323 D HA 0.495 5.135 4.640 -0.000 0.000 0.249 323 D C 0.947 177.360 176.300 0.188 0.000 1.027 323 D CA -0.417 53.724 54.000 0.236 0.000 0.923 323 D CB 1.322 42.205 40.800 0.138 0.000 1.174 323 D HN 0.163 nan 8.370 nan 0.000 0.443 324 L N 1.863 123.116 121.223 0.050 0.000 2.410 324 L HA 0.097 4.437 4.340 -0.000 0.000 0.273 324 L C 1.090 177.956 176.870 -0.006 0.000 1.144 324 L CA 0.001 54.772 54.840 -0.115 0.000 0.863 324 L CB 0.300 42.308 42.059 -0.085 0.000 1.140 324 L HN 0.009 nan 8.230 nan 0.000 0.463 325 K N 2.514 122.879 120.400 -0.058 0.000 2.350 325 K HA 0.166 4.485 4.320 -0.000 0.000 0.279 325 K C 0.981 177.588 176.600 0.013 0.000 1.027 325 K CA 0.546 56.832 56.287 -0.001 0.000 0.969 325 K CB 0.985 33.475 32.500 -0.017 0.000 0.954 325 K HN 0.893 nan 8.250 nan 0.000 0.474 326 G N 3.149 111.975 108.800 0.044 0.000 2.168 326 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 326 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 326 G C -0.023 174.898 174.900 0.036 0.000 0.997 326 G CA 0.076 45.195 45.100 0.031 0.000 0.708 326 G HN 0.601 nan 8.290 nan 0.000 0.520 327 F N 1.057 120.982 119.950 -0.042 0.000 2.471 327 F HA 0.570 5.097 4.527 -0.000 0.000 0.353 327 F C 0.539 176.305 175.800 -0.056 0.000 1.113 327 F CA 0.121 58.078 58.000 -0.071 0.000 1.262 327 F CB 0.774 39.718 39.000 -0.094 0.000 1.146 327 F HN 0.197 nan 8.300 nan 0.000 0.578 328 E N 4.646 124.405 120.200 -0.734 0.000 2.292 328 E HA 0.323 4.673 4.350 -0.000 0.000 0.272 328 E C -1.650 174.683 176.600 -0.445 0.000 0.881 328 E CA -0.758 55.449 56.400 -0.322 0.000 0.754 328 E CB 1.288 30.880 29.700 -0.181 0.000 1.201 328 E HN 0.478 nan 8.360 nan 0.000 0.425 329 F N 1.107 121.083 119.950 0.044 0.000 2.399 329 F HA 0.545 5.072 4.527 -0.000 0.000 0.334 329 F C 1.072 176.914 175.800 0.070 0.000 1.097 329 F CA -0.136 57.946 58.000 0.136 0.000 1.076 329 F CB 1.689 40.840 39.000 0.251 0.000 1.162 329 F HN 0.440 nan 8.300 nan 0.000 0.495 330 G N 0.902 109.869 108.800 0.279 0.000 2.491 330 G HA2 0.586 4.546 3.960 -0.000 0.000 0.327 330 G HA3 0.586 4.546 3.960 -0.000 0.000 0.327 330 G C -1.505 173.418 174.900 0.038 0.000 1.189 330 G CA -0.709 44.411 45.100 0.033 0.000 0.956 330 G HN 0.457 nan 8.290 nan 0.000 0.491 331 V N 0.427 120.205 119.914 -0.228 0.000 2.398 331 V HA 0.617 4.736 4.120 -0.000 0.000 0.286 331 V C -0.822 175.042 176.094 -0.383 0.000 1.026 331 V CA -0.368 61.801 62.300 -0.217 0.000 0.868 331 V CB 0.651 32.199 31.823 -0.460 0.000 0.982 331 V HN 0.508 nan 8.190 nan 0.000 0.443 332 F N 1.044 120.961 119.950 -0.055 0.000 2.640 332 F HA 0.559 5.086 4.527 -0.000 0.000 0.324 332 F C 0.062 175.860 175.800 -0.003 0.000 1.077 332 F CA -1.074 56.926 58.000 0.000 0.000 0.965 332 F CB 1.444 40.486 39.000 0.071 0.000 1.351 332 F HN 0.334 nan 8.300 nan 0.000 0.487 333 D N 0.880 121.411 120.400 0.219 0.000 2.233 333 D HA 0.054 4.693 4.640 -0.000 0.000 0.240 333 D C -1.012 175.216 176.300 -0.119 0.000 1.074 333 D CA -0.082 53.936 54.000 0.031 0.000 0.838 333 D CB 1.402 42.195 40.800 -0.012 0.000 1.124 333 D HN 0.399 nan 8.370 nan 0.000 0.475 334 W N 3.766 124.884 121.300 -0.302 0.000 2.449 334 W HA 0.197 4.857 4.660 -0.001 0.000 0.331 334 W C -0.785 175.418 176.519 -0.528 0.000 1.119 334 W CA -0.237 56.924 57.345 -0.306 0.000 1.240 334 W CB 1.045 30.430 29.460 -0.125 0.000 1.251 334 W HN 0.370 nan 8.180 nan 0.000 0.576 335 H N 2.848 121.519 119.070 -0.665 0.000 2.679 335 H HA 0.297 4.853 4.556 -0.000 0.000 0.367 335 H C 0.839 175.887 175.328 -0.467 0.000 1.162 335 H CA 0.040 55.842 56.048 -0.410 0.000 1.181 335 H CB 1.842 31.404 29.762 -0.333 0.000 1.693 335 H HN 0.550 nan 8.280 nan 0.000 0.538 336 A N 2.088 124.880 122.820 -0.047 0.000 2.032 336 A HA -0.257 4.063 4.320 -0.000 0.000 0.221 336 A C 1.967 179.517 177.584 -0.057 0.000 1.165 336 A CA 1.714 53.752 52.037 0.002 0.000 0.645 336 A CB -0.420 18.598 19.000 0.030 0.000 0.807 336 A HN 0.626 nan 8.150 nan 0.000 0.453 337 N N -0.713 117.916 118.700 -0.118 0.000 2.348 337 N HA -0.067 4.673 4.740 -0.000 0.000 0.185 337 N C 1.288 176.682 175.510 -0.192 0.000 1.019 337 N CA 1.564 54.530 53.050 -0.140 0.000 0.880 337 N CB -0.292 38.099 38.487 -0.160 0.000 0.965 337 N HN 0.757 nan 8.380 nan 0.000 0.437 338 G N -1.814 106.768 108.800 -0.363 0.000 2.176 338 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 338 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 338 G C 0.328 174.861 174.900 -0.611 0.000 0.979 338 G CA 0.759 45.656 45.100 -0.340 0.000 0.641 338 G HN 0.567 nan 8.290 nan 0.000 0.530 339 T N -0.139 114.035 114.554 -0.633 0.000 2.927 339 T HA 0.803 5.153 4.350 -0.000 0.000 0.281 339 T C 0.027 174.417 174.700 -0.517 0.000 0.998 339 T CA 0.811 62.652 62.100 -0.433 0.000 1.019 339 T CB 1.338 70.070 68.868 -0.227 0.000 1.061 339 T HN 1.684 nan 8.240 nan 0.000 0.518 340 A N 2.206 124.912 122.820 -0.189 0.000 2.408 340 A HA 0.702 5.022 4.320 -0.000 0.000 0.295 340 A C -0.118 177.579 177.584 0.187 0.000 1.040 340 A CA -0.746 51.284 52.037 -0.012 0.000 0.707 340 A CB 1.332 20.287 19.000 -0.076 0.000 1.235 340 A HN 0.959 nan 8.150 nan 0.000 0.418 341 T N -0.627 114.142 114.554 0.357 0.000 2.908 341 T HA 0.602 4.952 4.350 -0.000 0.000 0.290 341 T C -0.706 174.217 174.700 0.372 0.000 1.034 341 T CA -0.800 61.513 62.100 0.355 0.000 1.010 341 T CB 1.232 70.268 68.868 0.280 0.000 1.068 341 T HN 0.451 nan 8.240 nan 0.000 0.481 342 D N 1.740 122.256 120.400 0.193 0.000 2.531 342 D HA 0.354 4.994 4.640 -0.000 0.000 0.239 342 D C 0.545 176.835 176.300 -0.015 0.000 1.144 342 D CA 0.381 54.331 54.000 -0.084 0.000 0.869 342 D CB 0.588 41.330 40.800 -0.098 0.000 1.160 342 D HN 0.886 nan 8.370 nan 0.000 0.484 343 A N 3.852 126.624 122.820 -0.080 0.000 2.371 343 A HA 0.205 4.525 4.320 -0.000 0.000 0.257 343 A C 0.844 178.500 177.584 0.120 0.000 1.089 343 A CA -0.664 51.392 52.037 0.031 0.000 0.794 343 A CB 0.467 19.418 19.000 -0.081 0.000 1.029 343 A HN 0.391 nan 8.150 nan 0.000 0.488 344 K N 0.000 120.501 120.400 0.169 0.000 2.780 344 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 344 K CA 0.000 56.369 56.287 0.137 0.000 0.838 344 K CB 0.000 32.569 32.500 0.115 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543