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 2qf0_1_A DATA FIRST_RESID 36 DATA SEQUENCE QFDSTDETPA SYNLAVRRAA PAVVNVYNRG LNTXXXXXXE IRTLGSGVIX DATA SEQUENCE DQRGYIITNK HVINDADQII VALQDGRVFE ALLVGSDSLT DLAVLKINAT DATA SEQUENCE GGLPTIPINA RRVPHIGDVV LAIGNPYNLG QTITQGIISA TGRXXXXXXX DATA SEQUENCE XXNFLQTDAS INHGNSGGAL VNSLGELXGI NTLSFDKSND GETPEGIGFA DATA SEQUENCE IPFQLATKIX DKLIRDG 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 36 Q HA 0.000 nan 4.340 nan 0.000 0.214 36 Q C 0.000 176.153 176.000 0.256 0.000 1.003 36 Q CA 0.000 55.879 55.803 0.127 0.000 1.022 36 Q CB 0.000 28.801 28.738 0.104 0.000 1.108 37 F N 0.492 120.441 119.950 -0.002 0.000 2.923 37 F HA 0.518 5.045 4.527 -0.000 0.000 0.323 37 F C -1.476 174.322 175.800 -0.003 0.000 1.189 37 F CA -0.871 57.128 58.000 -0.002 0.000 0.930 37 F CB 1.819 40.818 39.000 -0.003 0.000 1.414 37 F HN -0.155 nan 8.300 nan 0.000 0.496 38 D N 0.010 120.232 120.400 -0.297 0.000 2.473 38 D HA 0.314 4.954 4.640 -0.000 0.000 0.253 38 D C -0.349 175.938 176.300 -0.021 0.000 1.233 38 D CA -0.021 53.882 54.000 -0.161 0.000 0.908 38 D CB 1.324 41.964 40.800 -0.266 0.000 1.170 38 D HN 0.439 nan 8.370 nan 0.000 0.558 39 S N 1.246 116.986 115.700 0.067 0.000 2.540 39 S HA -0.024 4.446 4.470 -0.000 0.000 0.218 39 S C 1.781 176.400 174.600 0.033 0.000 0.977 39 S CA 0.070 58.321 58.200 0.085 0.000 0.918 39 S CB 0.361 63.619 63.200 0.096 0.000 0.806 39 S HN 0.405 nan 8.310 nan 0.000 0.496 40 T N 2.503 117.061 114.554 0.006 0.000 2.649 40 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 40 T C 1.052 175.751 174.700 -0.003 0.000 1.036 40 T CA 2.265 64.363 62.100 -0.004 0.000 1.157 40 T CB -0.612 68.244 68.868 -0.020 0.000 0.861 40 T HN 0.478 nan 8.240 nan 0.000 0.445 41 D N 0.402 120.799 120.400 -0.005 0.000 2.360 41 D HA 0.161 4.800 4.640 -0.000 0.000 0.210 41 D C 0.790 177.094 176.300 0.006 0.000 1.047 41 D CA 0.065 54.063 54.000 -0.002 0.000 0.854 41 D CB 0.072 40.866 40.800 -0.009 0.000 0.936 41 D HN 0.617 nan 8.370 nan 0.000 0.514 42 E N 0.547 120.758 120.200 0.018 0.000 2.409 42 E HA 0.171 4.521 4.350 -0.000 0.000 0.257 42 E C -0.206 176.399 176.600 0.009 0.000 1.150 42 E CA 0.430 56.843 56.400 0.022 0.000 0.942 42 E CB 0.783 30.508 29.700 0.042 0.000 0.979 42 E HN -0.165 nan 8.360 nan 0.000 0.447 43 T N 2.921 117.476 114.554 0.002 0.000 2.792 43 T HA 0.354 4.704 4.350 -0.000 0.000 0.280 43 T C -2.227 172.462 174.700 -0.020 0.000 0.990 43 T CA -1.392 60.702 62.100 -0.010 0.000 0.960 43 T CB 1.214 70.073 68.868 -0.015 0.000 0.939 43 T HN 0.260 nan 8.240 nan 0.000 0.439 44 P HA 0.444 nan 4.420 nan 0.000 0.271 44 P C -0.665 176.594 177.300 -0.068 0.000 1.216 44 P CA -0.523 62.556 63.100 -0.036 0.000 0.771 44 P CB 0.356 32.039 31.700 -0.028 0.000 0.864 45 A N 2.126 124.895 122.820 -0.085 0.000 2.477 45 A HA 0.472 4.792 4.320 -0.000 0.000 0.246 45 A C 0.417 177.873 177.584 -0.213 0.000 1.078 45 A CA 0.403 52.349 52.037 -0.151 0.000 0.770 45 A CB -0.180 18.736 19.000 -0.140 0.000 1.011 45 A HN 0.508 nan 8.150 nan 0.000 0.494 46 S N 0.853 116.354 115.700 -0.331 0.000 2.552 46 S HA 0.558 5.028 4.470 -0.000 0.000 0.272 46 S C -0.996 173.320 174.600 -0.473 0.000 1.150 46 S CA -0.490 57.513 58.200 -0.327 0.000 0.849 46 S CB 0.608 63.728 63.200 -0.133 0.000 1.113 46 S HN 0.558 nan 8.310 nan 0.000 0.458 47 Y N 2.568 122.870 120.300 0.004 0.000 2.681 47 Y HA 0.378 4.928 4.550 -0.000 0.000 0.267 47 Y C 2.014 177.915 175.900 0.002 0.000 1.166 47 Y CA -0.446 57.655 58.100 0.002 0.000 1.209 47 Y CB 0.192 38.653 38.460 0.002 0.000 1.161 47 Y HN 0.718 nan 8.280 nan 0.000 0.534 48 N N 0.954 119.699 118.700 0.074 0.000 2.205 48 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 48 N C 1.885 177.425 175.510 0.049 0.000 1.015 48 N CA 1.061 54.143 53.050 0.053 0.000 0.862 48 N CB 0.051 38.550 38.487 0.021 0.000 0.986 48 N HN 0.458 nan 8.380 nan 0.000 0.429 49 L N 1.435 122.686 121.223 0.046 0.000 2.042 49 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 49 L C 2.375 179.272 176.870 0.044 0.000 1.076 49 L CA 1.964 56.826 54.840 0.038 0.000 0.749 49 L CB -0.798 41.281 42.059 0.034 0.000 0.893 49 L HN 0.171 nan 8.230 nan 0.000 0.432 50 A N -1.470 121.392 122.820 0.070 0.000 1.969 50 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 50 A C 2.216 179.820 177.584 0.034 0.000 1.169 50 A CA 1.702 53.769 52.037 0.049 0.000 0.635 50 A CB -0.924 18.113 19.000 0.061 0.000 0.810 50 A HN 0.313 nan 8.150 nan 0.000 0.445 51 V N 0.233 120.175 119.914 0.047 0.000 2.270 51 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 51 V C 2.575 178.682 176.094 0.023 0.000 1.043 51 V CA 2.148 64.468 62.300 0.033 0.000 1.014 51 V CB -0.841 31.007 31.823 0.042 0.000 0.645 51 V HN 0.530 nan 8.190 nan 0.000 0.447 52 R N -0.127 120.387 120.500 0.023 0.000 2.127 52 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 52 R C 2.432 178.738 176.300 0.011 0.000 1.134 52 R CA 1.347 57.457 56.100 0.017 0.000 0.975 52 R CB -0.315 29.994 30.300 0.015 0.000 0.865 52 R HN 0.504 nan 8.270 nan 0.000 0.447 53 R N -0.481 120.025 120.500 0.009 0.000 2.140 53 R HA 0.099 4.439 4.340 -0.000 0.000 0.213 53 R C 1.932 178.229 176.300 -0.005 0.000 1.059 53 R CA 0.987 57.087 56.100 0.001 0.000 1.000 53 R CB 0.174 30.473 30.300 -0.002 0.000 0.910 53 R HN 0.150 nan 8.270 nan 0.000 0.455 54 A N 0.483 123.300 122.820 -0.004 0.000 1.984 54 A HA 0.278 4.598 4.320 -0.000 0.000 0.203 54 A C 2.152 179.733 177.584 -0.005 0.000 1.292 54 A CA 0.570 52.601 52.037 -0.011 0.000 0.782 54 A CB -0.225 18.764 19.000 -0.018 0.000 0.924 54 A HN 0.238 nan 8.150 nan 0.000 0.475 55 A N 0.818 123.639 122.820 0.002 0.000 1.986 55 A HA -0.059 4.260 4.320 -0.000 0.000 0.220 55 A C -0.063 177.527 177.584 0.009 0.000 1.171 55 A CA 2.060 54.100 52.037 0.006 0.000 0.640 55 A CB -1.625 17.382 19.000 0.011 0.000 0.811 55 A HN 0.429 nan 8.150 nan 0.000 0.451 56 P HA -0.036 nan 4.420 nan 0.000 0.220 56 P C 1.165 178.475 177.300 0.017 0.000 1.148 56 P CA 1.574 64.684 63.100 0.017 0.000 0.803 56 P CB 0.031 31.740 31.700 0.016 0.000 0.782 57 A N -1.305 121.519 122.820 0.007 0.000 2.275 57 A HA 0.167 4.487 4.320 -0.000 0.000 0.212 57 A C 0.565 178.149 177.584 0.001 0.000 1.201 57 A CA 0.202 52.241 52.037 0.003 0.000 0.843 57 A CB -0.268 18.728 19.000 -0.006 0.000 0.873 57 A HN -0.009 nan 8.150 nan 0.000 0.492 58 V N 1.868 121.784 119.914 0.002 0.000 2.350 58 V HA 0.385 4.505 4.120 -0.000 0.000 0.276 58 V C 0.204 176.298 176.094 0.000 0.000 1.028 58 V CA -0.487 61.811 62.300 -0.004 0.000 0.860 58 V CB 0.961 32.778 31.823 -0.010 0.000 0.990 58 V HN 0.340 nan 8.190 nan 0.000 0.453 59 V N 2.815 122.727 119.914 -0.003 0.000 2.966 59 V HA 0.687 4.807 4.120 -0.000 0.000 0.317 59 V C -0.064 176.006 176.094 -0.040 0.000 1.070 59 V CA -0.974 61.330 62.300 0.006 0.000 1.008 59 V CB 1.946 33.788 31.823 0.032 0.000 1.070 59 V HN 0.692 nan 8.190 nan 0.000 0.457 60 N N 1.500 120.178 118.700 -0.037 0.000 2.444 60 N HA 0.539 5.279 4.740 -0.000 0.000 0.271 60 N C -0.736 174.615 175.510 -0.265 0.000 1.069 60 N CA -0.181 52.754 53.050 -0.192 0.000 0.965 60 N CB 1.425 39.846 38.487 -0.110 0.000 1.092 60 N HN 0.676 nan 8.380 nan 0.000 0.476 61 V N 3.844 123.517 119.914 -0.400 0.000 2.384 61 V HA 0.346 4.466 4.120 -0.000 0.000 0.287 61 V C -0.910 174.932 176.094 -0.419 0.000 1.020 61 V CA -0.639 61.502 62.300 -0.266 0.000 0.850 61 V CB 0.095 31.824 31.823 -0.156 0.000 0.987 61 V HN 0.489 nan 8.190 nan 0.000 0.436 62 Y N 3.080 123.380 120.300 0.000 0.000 2.335 62 Y HA 0.426 4.976 4.550 -0.000 0.000 0.338 62 Y C 0.526 176.431 175.900 0.008 0.000 0.977 62 Y CA -0.781 57.321 58.100 0.003 0.000 1.114 62 Y CB 1.300 39.766 38.460 0.010 0.000 1.182 62 Y HN 0.553 nan 8.280 nan 0.000 0.463 63 N N 4.536 123.316 118.700 0.134 0.000 2.437 63 N HA 0.231 4.971 4.740 -0.000 0.000 0.243 63 N C -0.886 174.687 175.510 0.104 0.000 1.041 63 N CA -0.316 52.788 53.050 0.090 0.000 0.940 63 N CB 0.346 38.867 38.487 0.057 0.000 1.133 63 N HN 0.731 nan 8.380 nan 0.000 0.506 64 R N 1.525 122.077 120.500 0.087 0.000 2.540 64 R HA 0.688 5.028 4.340 -0.000 0.000 0.287 64 R C 0.340 176.669 176.300 0.047 0.000 0.980 64 R CA -0.939 55.200 56.100 0.066 0.000 0.966 64 R CB 1.615 31.945 30.300 0.050 0.000 1.106 64 R HN 0.507 nan 8.270 nan 0.000 0.480 65 G N 1.343 110.166 108.800 0.040 0.000 2.818 65 G HA2 0.538 4.498 3.960 -0.000 0.000 0.286 65 G HA3 0.538 4.498 3.960 -0.000 0.000 0.286 65 G C -1.015 173.899 174.900 0.023 0.000 1.364 65 G CA -0.966 44.153 45.100 0.032 0.000 0.938 65 G HN 0.294 nan 8.290 nan 0.000 0.490 66 L N 0.281 121.516 121.223 0.020 0.000 2.350 66 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 66 L C 0.747 177.626 176.870 0.015 0.000 1.099 66 L CA -0.467 54.382 54.840 0.015 0.000 0.808 66 L CB 1.591 43.658 42.059 0.013 0.000 1.149 66 L HN 0.721 nan 8.230 nan 0.000 0.442 67 N N -0.520 118.187 118.700 0.012 0.000 2.591 67 N HA 0.079 4.818 4.740 -0.000 0.000 0.275 67 N C -0.367 175.148 175.510 0.008 0.000 0.863 67 N CA 0.883 53.940 53.050 0.011 0.000 1.019 67 N CB 0.888 39.383 38.487 0.013 0.000 1.674 67 N HN 0.749 nan 8.380 nan 0.000 1.001 76 I N 2.941 123.540 120.570 0.048 0.000 2.471 76 I HA 0.158 4.328 4.170 -0.000 0.000 0.286 76 I C 1.729 177.902 176.117 0.093 0.000 1.079 76 I CA -0.140 61.216 61.300 0.093 0.000 1.398 76 I CB 0.611 38.693 38.000 0.136 0.000 1.403 76 I HN 0.234 nan 8.210 nan 0.000 0.530 77 R N 3.335 123.892 120.500 0.095 0.000 2.103 77 R HA 0.231 4.571 4.340 -0.000 0.000 0.212 77 R C 0.190 176.554 176.300 0.107 0.000 1.107 77 R CA 0.816 56.967 56.100 0.085 0.000 1.025 77 R CB 0.250 30.591 30.300 0.069 0.000 0.929 77 R HN 0.604 nan 8.270 nan 0.000 0.456 78 T N 1.333 115.954 114.554 0.112 0.000 2.864 78 T HA 0.618 4.967 4.350 -0.000 0.000 0.299 78 T C -1.087 173.656 174.700 0.071 0.000 1.166 78 T CA -0.768 61.405 62.100 0.123 0.000 1.007 78 T CB 2.188 71.121 68.868 0.109 0.000 1.219 78 T HN 0.067 nan 8.240 nan 0.000 0.506 79 L N -1.567 119.649 121.223 -0.011 0.000 2.466 79 L HA 1.050 5.390 4.340 -0.000 0.000 0.258 79 L C -0.200 176.506 176.870 -0.274 0.000 0.973 79 L CA -0.515 54.228 54.840 -0.161 0.000 0.826 79 L CB 1.515 43.492 42.059 -0.136 0.000 1.372 79 L HN 0.972 nan 8.230 nan 0.000 0.409 80 G N -0.065 108.543 108.800 -0.320 0.000 2.753 80 G HA2 0.798 4.758 3.960 -0.000 0.000 0.303 80 G HA3 0.798 4.758 3.960 -0.000 0.000 0.303 80 G C -1.520 173.221 174.900 -0.265 0.000 1.242 80 G CA -0.330 44.600 45.100 -0.284 0.000 0.810 80 G HN 0.764 nan 8.290 nan 0.000 0.515 81 S N -1.965 113.621 115.700 -0.190 0.000 2.667 81 S HA 0.919 5.389 4.470 -0.000 0.000 0.292 81 S C -0.214 174.326 174.600 -0.101 0.000 1.126 81 S CA -0.088 58.028 58.200 -0.141 0.000 0.881 81 S CB 1.896 65.032 63.200 -0.107 0.000 1.132 81 S HN 1.507 nan 8.310 nan 0.000 0.492 82 G N -0.268 108.492 108.800 -0.067 0.000 2.692 82 G HA2 0.610 4.570 3.960 -0.000 0.000 0.291 82 G HA3 0.610 4.570 3.960 -0.000 0.000 0.291 82 G C -2.011 172.876 174.900 -0.021 0.000 1.423 82 G CA -0.514 44.562 45.100 -0.040 0.000 0.843 82 G HN 0.619 nan 8.290 nan 0.000 0.486 83 V N 1.472 121.381 119.914 -0.008 0.000 2.444 83 V HA 0.428 4.548 4.120 -0.000 0.000 0.294 83 V C 0.412 176.508 176.094 0.004 0.000 1.022 83 V CA -0.568 61.731 62.300 -0.002 0.000 0.850 83 V CB 1.118 32.943 31.823 0.003 0.000 0.992 83 V HN 0.677 nan 8.190 nan 0.000 0.426 87 Q N -0.079 119.720 119.800 -0.002 0.000 2.248 87 Q HA -0.105 4.235 4.340 -0.000 0.000 0.208 87 Q C 1.549 177.518 176.000 -0.052 0.000 0.984 87 Q CA 1.296 57.083 55.803 -0.027 0.000 0.875 87 Q CB -0.270 28.458 28.738 -0.016 0.000 0.910 87 Q HN 0.513 nan 8.270 nan 0.000 0.433 88 R N -0.840 119.646 120.500 -0.024 0.000 2.241 88 R HA -0.084 4.256 4.340 -0.000 0.000 0.224 88 R C 1.292 177.440 176.300 -0.254 0.000 1.101 88 R CA 0.770 56.821 56.100 -0.081 0.000 0.995 88 R CB -0.062 30.274 30.300 0.059 0.000 0.870 88 R HN 0.428 nan 8.270 nan 0.000 0.463 89 G N -0.848 107.827 108.800 -0.208 0.000 2.159 89 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.227 89 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.227 89 G C -0.212 174.516 174.900 -0.288 0.000 0.986 89 G CA -0.461 44.469 45.100 -0.283 0.000 0.651 89 G HN 0.307 nan 8.290 nan 0.000 0.523 90 Y N 0.070 120.333 120.300 -0.063 0.000 2.359 90 Y HA 0.603 5.153 4.550 -0.000 0.000 0.330 90 Y C 1.204 177.077 175.900 -0.044 0.000 1.143 90 Y CA -0.183 57.889 58.100 -0.046 0.000 1.318 90 Y CB 0.703 39.145 38.460 -0.031 0.000 1.234 90 Y HN 0.130 nan 8.280 nan 0.000 0.522 91 I N 4.636 125.287 120.570 0.135 0.000 2.545 91 I HA 0.368 4.537 4.170 -0.000 0.000 0.292 91 I C -0.742 175.408 176.117 0.055 0.000 1.040 91 I CA -0.713 60.623 61.300 0.060 0.000 1.068 91 I CB 2.013 40.021 38.000 0.014 0.000 1.251 91 I HN 0.423 nan 8.210 nan 0.000 0.424 92 I N 4.059 124.649 120.570 0.032 0.000 2.437 92 I HA 0.529 4.699 4.170 -0.000 0.000 0.298 92 I C 0.136 176.255 176.117 0.003 0.000 0.984 92 I CA -0.068 61.244 61.300 0.021 0.000 1.214 92 I CB 2.049 40.064 38.000 0.024 0.000 1.365 92 I HN 0.578 nan 8.210 nan 0.000 0.469 93 T N 3.862 118.412 114.554 -0.007 0.000 2.648 93 T HA 0.304 4.654 4.350 -0.000 0.000 0.304 93 T C -1.206 173.467 174.700 -0.044 0.000 1.312 93 T CA -0.696 61.383 62.100 -0.036 0.000 1.023 93 T CB 1.389 70.224 68.868 -0.055 0.000 1.612 93 T HN 0.634 nan 8.240 nan 0.000 0.487 94 N N 1.154 119.790 118.700 -0.105 0.000 2.498 94 N HA 0.290 5.030 4.740 -0.000 0.000 0.287 94 N C 0.948 176.370 175.510 -0.146 0.000 1.097 94 N CA -0.529 52.443 53.050 -0.130 0.000 0.973 94 N CB 1.412 39.717 38.487 -0.304 0.000 1.153 94 N HN 0.512 nan 8.380 nan 0.000 0.472 95 K N 1.572 121.948 120.400 -0.041 0.000 2.057 95 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 95 K C 1.884 178.484 176.600 0.000 0.000 1.049 95 K CA 1.272 57.557 56.287 -0.003 0.000 0.931 95 K CB -0.073 32.456 32.500 0.049 0.000 0.714 95 K HN 0.680 nan 8.250 nan 0.000 0.440 96 H N -0.871 118.215 119.070 0.027 0.000 2.491 96 H HA -0.031 4.525 4.556 -0.000 0.000 0.290 96 H C 1.749 177.093 175.328 0.027 0.000 1.050 96 H CA 0.949 57.014 56.048 0.028 0.000 1.309 96 H CB -0.213 29.568 29.762 0.033 0.000 1.392 96 H HN 0.023 nan 8.280 nan 0.000 0.554 97 V N 2.022 121.678 119.914 -0.430 0.000 2.548 97 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 97 V C 2.331 178.373 176.094 -0.086 0.000 1.055 97 V CA 1.645 63.794 62.300 -0.252 0.000 1.065 97 V CB -0.338 31.295 31.823 -0.317 0.000 0.681 97 V HN 0.539 nan 8.190 nan 0.000 0.462 98 I N -2.889 117.641 120.570 -0.067 0.000 3.956 98 I HA 0.288 4.458 4.170 -0.000 0.000 0.333 98 I C 0.579 176.703 176.117 0.011 0.000 1.302 98 I CA -0.519 60.771 61.300 -0.017 0.000 1.122 98 I CB -0.730 37.259 38.000 -0.017 0.000 1.013 98 I HN 0.010 nan 8.210 nan 0.000 0.405 99 N N 3.387 122.101 118.700 0.024 0.000 2.407 99 N HA -0.069 4.671 4.740 -0.000 0.000 0.250 99 N C -0.104 175.428 175.510 0.036 0.000 1.236 99 N CA 1.051 54.123 53.050 0.036 0.000 0.879 99 N CB 0.044 38.562 38.487 0.052 0.000 1.088 99 N HN 0.311 nan 8.380 nan 0.000 0.450 100 D N -1.702 118.717 120.400 0.032 0.000 2.708 100 D HA -0.192 4.448 4.640 -0.000 0.000 0.236 100 D C -0.505 175.814 176.300 0.031 0.000 1.146 100 D CA 0.566 54.584 54.000 0.030 0.000 0.662 100 D CB -1.357 39.462 40.800 0.031 0.000 1.059 100 D HN 0.560 nan 8.370 nan 0.000 0.428 101 A N 0.227 123.065 122.820 0.031 0.000 2.305 101 A HA 0.418 4.738 4.320 -0.000 0.000 0.322 101 A C 1.001 178.604 177.584 0.031 0.000 1.187 101 A CA -0.605 51.453 52.037 0.034 0.000 0.825 101 A CB 1.107 20.129 19.000 0.036 0.000 1.164 101 A HN -0.066 nan 8.150 nan 0.000 0.498 102 D N 0.169 120.588 120.400 0.031 0.000 2.183 102 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 102 D C 0.502 176.820 176.300 0.029 0.000 0.962 102 D CA 1.258 55.274 54.000 0.027 0.000 0.849 102 D CB 0.372 41.187 40.800 0.024 0.000 0.978 102 D HN 0.672 nan 8.370 nan 0.000 0.488 103 Q N 0.264 120.085 119.800 0.035 0.000 2.289 103 Q HA 0.449 4.789 4.340 -0.000 0.000 0.270 103 Q C -1.651 174.381 176.000 0.053 0.000 1.038 103 Q CA -0.425 55.401 55.803 0.039 0.000 0.812 103 Q CB 1.995 30.753 28.738 0.033 0.000 1.300 103 Q HN -0.036 nan 8.270 nan 0.000 0.427 104 I N 4.680 125.284 120.570 0.057 0.000 2.362 104 I HA 0.387 4.556 4.170 -0.000 0.000 0.289 104 I C -0.455 175.718 176.117 0.093 0.000 0.994 104 I CA -0.780 60.563 61.300 0.071 0.000 1.158 104 I CB 1.239 39.270 38.000 0.052 0.000 1.315 104 I HN 0.480 nan 8.210 nan 0.000 0.451 105 I N 7.000 127.653 120.570 0.138 0.000 2.412 105 I HA 0.436 4.606 4.170 -0.000 0.000 0.296 105 I C -0.078 176.173 176.117 0.224 0.000 0.987 105 I CA -0.785 60.617 61.300 0.169 0.000 1.180 105 I CB 1.995 40.086 38.000 0.151 0.000 1.340 105 I HN 0.145 nan 8.210 nan 0.000 0.455 106 V N 4.891 124.930 119.914 0.208 0.000 2.495 106 V HA 0.753 4.873 4.120 -0.000 0.000 0.298 106 V C 0.030 176.272 176.094 0.246 0.000 1.031 106 V CA -0.596 61.825 62.300 0.201 0.000 0.871 106 V CB 1.836 33.757 31.823 0.162 0.000 0.988 106 V HN 0.886 nan 8.190 nan 0.000 0.432 107 A N 5.626 128.583 122.820 0.228 0.000 2.335 107 A HA 0.856 5.176 4.320 -0.000 0.000 0.304 107 A C -1.181 176.496 177.584 0.156 0.000 1.118 107 A CA -0.469 51.690 52.037 0.203 0.000 0.757 107 A CB 0.947 20.104 19.000 0.262 0.000 1.188 107 A HN 0.623 nan 8.150 nan 0.000 0.460 108 L N 1.468 122.784 121.223 0.155 0.000 2.379 108 L HA 0.343 4.683 4.340 -0.000 0.000 0.269 108 L C 1.538 178.459 176.870 0.084 0.000 1.084 108 L CA 0.032 54.947 54.840 0.125 0.000 0.802 108 L CB 0.708 42.868 42.059 0.169 0.000 1.175 108 L HN 0.733 nan 8.230 nan 0.000 0.448 109 Q N 0.891 120.730 119.800 0.064 0.000 2.226 109 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 109 Q C 1.054 177.079 176.000 0.042 0.000 0.975 109 Q CA 1.185 57.017 55.803 0.048 0.000 0.866 109 Q CB -0.401 28.360 28.738 0.037 0.000 0.915 109 Q HN 0.826 nan 8.270 nan 0.000 0.440 110 D N -1.362 119.067 120.400 0.048 0.000 2.363 110 D HA 0.055 4.695 4.640 -0.000 0.000 0.226 110 D C 1.179 177.494 176.300 0.025 0.000 1.020 110 D CA 0.949 54.971 54.000 0.037 0.000 0.892 110 D CB -0.002 40.825 40.800 0.045 0.000 0.900 110 D HN 0.251 nan 8.370 nan 0.000 0.531 111 G N -0.260 108.554 108.800 0.023 0.000 2.339 111 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.209 111 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.209 111 G C 0.402 175.279 174.900 -0.039 0.000 1.015 111 G CA -0.257 44.841 45.100 -0.003 0.000 0.635 111 G HN 0.409 nan 8.290 nan 0.000 0.499 112 R N 0.284 120.756 120.500 -0.047 0.000 2.623 112 R HA 0.466 4.806 4.340 -0.000 0.000 0.271 112 R C -0.335 175.819 176.300 -0.244 0.000 1.043 112 R CA 0.370 56.352 56.100 -0.196 0.000 1.083 112 R CB 1.136 31.334 30.300 -0.171 0.000 0.974 112 R HN 0.142 nan 8.270 nan 0.000 0.436 113 V N 4.343 123.979 119.914 -0.463 0.000 2.588 113 V HA 0.494 4.613 4.120 -0.000 0.000 0.304 113 V C -0.861 174.917 176.094 -0.527 0.000 1.042 113 V CA -0.643 61.481 62.300 -0.293 0.000 0.877 113 V CB 1.475 33.207 31.823 -0.152 0.000 0.996 113 V HN 0.521 nan 8.190 nan 0.000 0.425 114 F N 1.275 121.236 119.950 0.018 0.000 2.588 114 F HA 0.541 5.068 4.527 -0.000 0.000 0.314 114 F C 0.145 175.954 175.800 0.015 0.000 1.069 114 F CA -0.782 57.223 58.000 0.009 0.000 0.931 114 F CB 1.847 40.848 39.000 0.001 0.000 1.260 114 F HN 0.470 nan 8.300 nan 0.000 0.465 115 E N 1.458 121.781 120.200 0.205 0.000 2.227 115 E HA 0.687 5.037 4.350 -0.000 0.000 0.282 115 E C -1.220 175.447 176.600 0.112 0.000 1.015 115 E CA -0.598 55.875 56.400 0.122 0.000 0.823 115 E CB 1.244 30.990 29.700 0.076 0.000 1.081 115 E HN 0.735 nan 8.360 nan 0.000 0.396 116 A N 4.948 127.818 122.820 0.083 0.000 2.337 116 A HA 0.508 4.828 4.320 -0.000 0.000 0.329 116 A C -1.134 176.471 177.584 0.034 0.000 1.146 116 A CA -0.782 51.284 52.037 0.047 0.000 0.800 116 A CB 0.847 19.872 19.000 0.043 0.000 1.220 116 A HN 0.565 nan 8.150 nan 0.000 0.472 117 L N 2.009 123.244 121.223 0.020 0.000 2.322 117 L HA 0.380 4.720 4.340 -0.000 0.000 0.279 117 L C -0.200 176.689 176.870 0.031 0.000 1.036 117 L CA -0.559 54.295 54.840 0.023 0.000 0.807 117 L CB 1.156 43.225 42.059 0.017 0.000 1.226 117 L HN 0.738 nan 8.230 nan 0.000 0.433 118 L N 3.460 124.703 121.223 0.033 0.000 2.313 118 L HA 0.193 4.533 4.340 -0.000 0.000 0.282 118 L C 0.667 177.564 176.870 0.046 0.000 1.092 118 L CA 0.602 55.464 54.840 0.036 0.000 0.831 118 L CB 1.283 43.359 42.059 0.028 0.000 1.159 118 L HN 0.448 nan 8.230 nan 0.000 0.442 119 V N 4.301 124.252 119.914 0.062 0.000 2.685 119 V HA 0.506 4.626 4.120 -0.000 0.000 0.244 119 V C 1.010 177.127 176.094 0.038 0.000 1.054 119 V CA 0.925 63.269 62.300 0.073 0.000 1.076 119 V CB -0.144 31.759 31.823 0.134 0.000 0.725 119 V HN 0.996 nan 8.190 nan 0.000 0.467 120 G N -0.562 108.255 108.800 0.027 0.000 2.355 120 G HA2 0.493 4.453 3.960 -0.000 0.000 0.296 120 G HA3 0.493 4.453 3.960 -0.000 0.000 0.296 120 G C -1.132 173.772 174.900 0.008 0.000 1.507 120 G CA 0.184 45.291 45.100 0.011 0.000 0.823 120 G HN 0.458 nan 8.290 nan 0.000 0.569 121 S N -0.876 114.827 115.700 0.005 0.000 2.588 121 S HA 0.750 5.220 4.470 -0.000 0.000 0.275 121 S C -1.848 172.753 174.600 0.003 0.000 1.130 121 S CA -0.768 57.436 58.200 0.006 0.000 0.855 121 S CB 2.623 65.831 63.200 0.013 0.000 1.116 121 S HN 0.862 nan 8.310 nan 0.000 0.472 122 D N 0.732 121.135 120.400 0.004 0.000 2.453 122 D HA 0.466 5.105 4.640 -0.000 0.000 0.238 122 D C 1.337 177.644 176.300 0.011 0.000 1.088 122 D CA -0.200 53.800 54.000 -0.001 0.000 0.854 122 D CB 1.648 42.440 40.800 -0.013 0.000 1.076 122 D HN 0.500 nan 8.370 nan 0.000 0.533 123 S N 3.680 119.386 115.700 0.011 0.000 2.374 123 S HA -0.230 4.240 4.470 -0.000 0.000 0.227 123 S C 2.039 176.650 174.600 0.019 0.000 1.037 123 S CA 0.613 58.825 58.200 0.020 0.000 1.024 123 S CB -0.527 62.681 63.200 0.013 0.000 0.861 123 S HN 0.598 nan 8.310 nan 0.000 0.456 124 L N 1.636 122.860 121.223 0.001 0.000 2.043 124 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 124 L C 2.988 179.849 176.870 -0.014 0.000 1.075 124 L CA 1.919 56.752 54.840 -0.011 0.000 0.752 124 L CB -0.780 41.261 42.059 -0.031 0.000 0.891 124 L HN 0.721 nan 8.230 nan 0.000 0.432 125 T N -6.169 108.375 114.554 -0.017 0.000 3.023 125 T HA 0.054 4.404 4.350 -0.000 0.000 0.253 125 T C 0.755 175.495 174.700 0.067 0.000 1.038 125 T CA 0.384 62.469 62.100 -0.025 0.000 0.962 125 T CB 0.340 69.159 68.868 -0.081 0.000 1.018 125 T HN 0.296 nan 8.240 nan 0.000 0.521 126 D N -0.046 120.398 120.400 0.073 0.000 3.017 126 D HA -0.134 4.506 4.640 -0.000 0.000 0.220 126 D C -0.500 175.854 176.300 0.089 0.000 1.141 126 D CA 0.338 54.405 54.000 0.112 0.000 0.848 126 D CB -1.851 39.062 40.800 0.187 0.000 1.102 126 D HN 0.559 nan 8.370 nan 0.000 0.427 127 L N -0.364 120.888 121.223 0.049 0.000 2.352 127 L HA 0.833 5.173 4.340 -0.000 0.000 0.269 127 L C 0.577 177.455 176.870 0.013 0.000 1.034 127 L CA -0.265 54.592 54.840 0.029 0.000 0.806 127 L CB 1.627 43.695 42.059 0.015 0.000 1.244 127 L HN 0.193 nan 8.230 nan 0.000 0.447 128 A N 1.931 124.754 122.820 0.004 0.000 2.549 128 A HA 0.728 5.048 4.320 -0.000 0.000 0.297 128 A C -1.403 176.187 177.584 0.009 0.000 1.061 128 A CA -0.434 51.605 52.037 0.003 0.000 0.690 128 A CB 1.919 20.916 19.000 -0.004 0.000 1.287 128 A HN 0.319 nan 8.150 nan 0.000 0.402 129 V N 2.780 122.705 119.914 0.018 0.000 2.459 129 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 129 V C -0.156 175.981 176.094 0.072 0.000 1.029 129 V CA -0.298 62.028 62.300 0.044 0.000 0.874 129 V CB 1.215 33.054 31.823 0.026 0.000 0.985 129 V HN 0.777 nan 8.190 nan 0.000 0.438 130 L N 3.514 124.787 121.223 0.085 0.000 2.313 130 L HA 0.766 5.106 4.340 -0.000 0.000 0.268 130 L C -0.485 176.433 176.870 0.079 0.000 1.010 130 L CA -1.025 53.855 54.840 0.066 0.000 0.814 130 L CB 2.059 44.136 42.059 0.030 0.000 1.304 130 L HN 0.491 nan 8.230 nan 0.000 0.441 131 K N 2.073 122.476 120.400 0.005 0.000 2.565 131 K HA 0.611 4.931 4.320 -0.000 0.000 0.249 131 K C -1.260 175.260 176.600 -0.134 0.000 0.958 131 K CA -0.326 55.891 56.287 -0.117 0.000 0.806 131 K CB 1.290 33.716 32.500 -0.123 0.000 1.194 131 K HN 0.532 nan 8.250 nan 0.000 0.434 132 I N -0.466 119.976 120.570 -0.214 0.000 3.067 132 I HA 0.634 4.804 4.170 -0.000 0.000 0.312 132 I C -0.442 175.501 176.117 -0.289 0.000 1.073 132 I CA -1.255 59.906 61.300 -0.231 0.000 1.016 132 I CB 1.932 39.713 38.000 -0.366 0.000 1.227 132 I HN 0.501 nan 8.210 nan 0.000 0.456 133 N N 2.103 120.656 118.700 -0.245 0.000 2.431 133 N HA 0.329 5.069 4.740 -0.000 0.000 0.265 133 N C 0.544 175.888 175.510 -0.276 0.000 1.184 133 N CA 0.380 53.322 53.050 -0.179 0.000 0.943 133 N CB 1.511 39.987 38.487 -0.018 0.000 1.080 133 N HN 0.775 nan 8.380 nan 0.000 0.477 134 A N 2.773 125.465 122.820 -0.213 0.000 2.208 134 A HA 0.057 4.377 4.320 -0.000 0.000 0.209 134 A C 0.826 178.353 177.584 -0.096 0.000 1.161 134 A CA 0.224 52.149 52.037 -0.186 0.000 0.782 134 A CB -0.441 18.463 19.000 -0.161 0.000 0.816 134 A HN 0.614 nan 8.150 nan 0.000 0.477 135 T N 0.586 115.108 114.554 -0.053 0.000 2.871 135 T HA 0.386 4.736 4.350 -0.000 0.000 0.296 135 T C 1.302 176.016 174.700 0.024 0.000 0.998 135 T CA 1.444 63.539 62.100 -0.008 0.000 1.162 135 T CB 0.441 69.314 68.868 0.009 0.000 0.947 135 T HN 1.296 nan 8.240 nan 0.000 0.536 136 G N 2.333 111.145 108.800 0.021 0.000 2.179 136 G HA2 0.194 4.154 3.960 -0.000 0.000 0.220 136 G HA3 0.194 4.154 3.960 -0.000 0.000 0.220 136 G C 0.496 175.415 174.900 0.031 0.000 0.990 136 G CA -0.105 45.019 45.100 0.040 0.000 0.646 136 G HN 1.687 nan 8.290 nan 0.000 0.517 137 G N -1.042 107.761 108.800 0.006 0.000 2.778 137 G HA2 0.184 4.144 3.960 -0.000 0.000 0.686 137 G HA3 0.184 4.144 3.960 -0.000 0.000 0.686 137 G C -0.427 174.470 174.900 -0.004 0.000 1.309 137 G CA 0.066 45.164 45.100 -0.002 0.000 0.904 137 G HN 1.307 nan 8.290 nan 0.000 0.593 138 L N 3.047 124.256 121.223 -0.024 0.000 2.371 138 L HA 0.612 4.952 4.340 -0.000 0.000 0.262 138 L C -2.212 174.650 176.870 -0.014 0.000 1.006 138 L CA -2.295 52.527 54.840 -0.030 0.000 0.818 138 L CB 2.777 44.784 42.059 -0.087 0.000 1.354 138 L HN 0.404 nan 8.230 nan 0.000 0.415 139 P HA 0.253 nan 4.420 nan 0.000 0.280 139 P C -0.905 176.389 177.300 -0.009 0.000 1.244 139 P CA -0.354 62.747 63.100 0.001 0.000 0.784 139 P CB 1.134 32.841 31.700 0.012 0.000 0.913 140 T N 0.188 114.736 114.554 -0.010 0.000 2.932 140 T HA 0.593 4.943 4.350 -0.000 0.000 0.289 140 T C -0.099 174.591 174.700 -0.017 0.000 1.039 140 T CA -0.972 61.120 62.100 -0.013 0.000 1.024 140 T CB 0.892 69.753 68.868 -0.012 0.000 1.090 140 T HN 0.173 nan 8.240 nan 0.000 0.496 141 I N 2.323 122.880 120.570 -0.021 0.000 2.474 141 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 141 I C -2.372 173.715 176.117 -0.051 0.000 1.048 141 I CA -2.200 59.080 61.300 -0.033 0.000 1.383 141 I CB 0.739 38.719 38.000 -0.034 0.000 1.412 141 I HN 0.503 nan 8.210 nan 0.000 0.531 142 P HA 0.273 nan 4.420 nan 0.000 0.271 142 P C -1.094 176.125 177.300 -0.134 0.000 1.226 142 P CA 0.326 63.379 63.100 -0.078 0.000 0.765 142 P CB 0.271 31.930 31.700 -0.067 0.000 0.835 143 I N 3.164 123.650 120.570 -0.140 0.000 2.478 143 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 143 I C -0.074 175.927 176.117 -0.194 0.000 1.042 143 I CA -0.661 60.501 61.300 -0.231 0.000 1.067 143 I CB 2.053 39.956 38.000 -0.162 0.000 1.233 143 I HN 0.212 nan 8.210 nan 0.000 0.431 144 N N 5.129 123.660 118.700 -0.281 0.000 2.706 144 N HA 0.356 5.096 4.740 -0.000 0.000 0.240 144 N C 0.563 176.031 175.510 -0.070 0.000 1.039 144 N CA -0.268 52.697 53.050 -0.140 0.000 0.888 144 N CB 1.737 40.156 38.487 -0.114 0.000 1.128 144 N HN 0.744 nan 8.380 nan 0.000 0.512 145 A N 3.397 126.253 122.820 0.059 0.000 2.076 145 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 145 A C 1.908 179.633 177.584 0.234 0.000 1.160 145 A CA 1.172 53.362 52.037 0.255 0.000 0.653 145 A CB -0.059 19.039 19.000 0.164 0.000 0.801 145 A HN 0.689 nan 8.150 nan 0.000 0.455 146 R N -1.508 119.072 120.500 0.133 0.000 2.300 146 R HA 0.103 4.442 4.340 -0.000 0.000 0.199 146 R C 0.626 176.990 176.300 0.106 0.000 0.920 146 R CA -0.111 56.049 56.100 0.100 0.000 1.046 146 R CB 0.088 30.423 30.300 0.059 0.000 0.984 146 R HN 0.294 nan 8.270 nan 0.000 0.493 147 R N 1.301 121.881 120.500 0.134 0.000 2.347 147 R HA 0.112 4.452 4.340 -0.000 0.000 0.304 147 R C -0.961 175.421 176.300 0.136 0.000 1.072 147 R CA 0.002 56.160 56.100 0.098 0.000 0.980 147 R CB 1.016 31.337 30.300 0.036 0.000 0.986 147 R HN -0.118 nan 8.270 nan 0.000 0.448 148 V N 7.409 127.313 119.914 -0.016 0.000 2.370 148 V HA 0.553 4.673 4.120 -0.000 0.000 0.283 148 V C -2.363 173.483 176.094 -0.414 0.000 1.023 148 V CA -2.699 59.526 62.300 -0.124 0.000 0.857 148 V CB 1.641 33.413 31.823 -0.085 0.000 0.985 148 V HN 0.811 nan 8.190 nan 0.000 0.443 149 P HA 0.268 nan 4.420 nan 0.000 0.268 149 P C -1.171 175.945 177.300 -0.306 0.000 1.204 149 P CA 0.346 63.322 63.100 -0.207 0.000 0.768 149 P CB 0.138 31.825 31.700 -0.021 0.000 0.842 150 H N 2.130 121.226 119.070 0.043 0.000 2.538 150 H HA 0.345 4.901 4.556 -0.000 0.000 0.353 150 H C 0.533 175.874 175.328 0.023 0.000 1.109 150 H CA -0.874 55.191 56.048 0.030 0.000 1.192 150 H CB 0.964 30.742 29.762 0.026 0.000 1.555 150 H HN 0.313 nan 8.280 nan 0.000 0.518 151 I N 1.654 122.314 120.570 0.151 0.000 2.826 151 I HA -0.035 4.135 4.170 -0.000 0.000 0.295 151 I C 1.390 177.550 176.117 0.071 0.000 1.213 151 I CA 1.594 62.943 61.300 0.082 0.000 1.436 151 I CB 0.257 38.293 38.000 0.060 0.000 1.348 151 I HN 1.027 nan 8.210 nan 0.000 0.570 152 G N 3.970 112.797 108.800 0.045 0.000 2.213 152 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.226 152 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.226 152 G C 0.014 174.935 174.900 0.035 0.000 0.992 152 G CA -0.465 44.656 45.100 0.034 0.000 0.632 152 G HN 0.587 nan 8.290 nan 0.000 0.511 153 D N 0.966 121.395 120.400 0.049 0.000 2.455 153 D HA 0.385 5.025 4.640 -0.000 0.000 0.241 153 D C 0.936 177.229 176.300 -0.012 0.000 1.138 153 D CA 0.037 54.057 54.000 0.034 0.000 0.877 153 D CB 1.651 42.473 40.800 0.038 0.000 1.187 153 D HN 0.174 nan 8.370 nan 0.000 0.451 154 V N 2.724 122.615 119.914 -0.038 0.000 2.572 154 V HA 0.189 4.309 4.120 -0.000 0.000 0.291 154 V C 0.615 176.612 176.094 -0.161 0.000 1.039 154 V CA -0.161 62.064 62.300 -0.126 0.000 1.055 154 V CB 1.024 32.728 31.823 -0.198 0.000 0.969 154 V HN 0.367 nan 8.190 nan 0.000 0.482 155 V N 3.961 123.772 119.914 -0.171 0.000 3.001 155 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 155 V C -0.833 175.160 176.094 -0.168 0.000 1.099 155 V CA -1.004 61.211 62.300 -0.141 0.000 0.989 155 V CB 2.176 33.955 31.823 -0.075 0.000 1.040 155 V HN 0.593 nan 8.190 nan 0.000 0.434 156 L N 2.551 123.697 121.223 -0.129 0.000 2.362 156 L HA 0.880 5.220 4.340 -0.000 0.000 0.275 156 L C 0.228 177.063 176.870 -0.059 0.000 0.998 156 L CA -0.820 53.957 54.840 -0.104 0.000 0.820 156 L CB 1.916 43.919 42.059 -0.093 0.000 1.270 156 L HN 0.975 nan 8.230 nan 0.000 0.415 157 A N 4.879 127.671 122.820 -0.047 0.000 2.309 157 A HA 0.826 5.146 4.320 -0.000 0.000 0.298 157 A C -0.518 177.051 177.584 -0.025 0.000 1.165 157 A CA -0.330 51.687 52.037 -0.033 0.000 0.821 157 A CB 0.436 19.416 19.000 -0.033 0.000 1.102 157 A HN 0.670 nan 8.150 nan 0.000 0.500 158 I N 2.224 122.780 120.570 -0.023 0.000 2.447 158 I HA 0.654 4.824 4.170 -0.000 0.000 0.287 158 I C 0.541 176.641 176.117 -0.028 0.000 1.023 158 I CA -0.169 61.119 61.300 -0.020 0.000 1.083 158 I CB 2.080 40.071 38.000 -0.015 0.000 1.245 158 I HN 0.855 nan 8.210 nan 0.000 0.434 159 G N 4.010 112.790 108.800 -0.033 0.000 2.490 159 G HA2 0.188 4.148 3.960 -0.000 0.000 0.308 159 G HA3 0.188 4.148 3.960 -0.000 0.000 0.308 159 G C -1.762 173.104 174.900 -0.057 0.000 1.286 159 G CA -0.478 44.589 45.100 -0.056 0.000 0.825 159 G HN 0.447 nan 8.290 nan 0.000 0.479 160 N N 1.643 120.288 118.700 -0.092 0.000 2.918 160 N HA 0.420 5.160 4.740 -0.000 0.000 0.270 160 N C -2.555 172.890 175.510 -0.108 0.000 1.536 160 N CA -1.692 51.311 53.050 -0.079 0.000 0.877 160 N CB 1.521 39.948 38.487 -0.101 0.000 1.190 160 N HN 0.268 nan 8.380 nan 0.000 0.492 161 P HA 0.016 nan 4.420 nan 0.000 0.268 161 P C -0.411 176.873 177.300 -0.028 0.000 1.204 161 P CA 0.333 63.333 63.100 -0.167 0.000 0.768 161 P CB 0.272 31.921 31.700 -0.085 0.000 0.842 162 Y N 0.421 120.736 120.300 0.026 0.000 3.875 162 Y HA -0.316 4.234 4.550 -0.000 0.000 0.216 162 Y C 1.215 177.149 175.900 0.057 0.000 1.148 162 Y CA 1.009 59.153 58.100 0.073 0.000 1.629 162 Y CB -2.866 35.636 38.460 0.071 0.000 1.506 162 Y HN 0.507 nan 8.280 nan 0.000 0.629 163 N N -0.310 118.455 118.700 0.107 0.000 2.716 163 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 163 N C 0.284 175.867 175.510 0.121 0.000 1.033 163 N CA 1.205 54.319 53.050 0.107 0.000 0.727 163 N CB -1.009 37.569 38.487 0.151 0.000 0.950 163 N HN 0.702 nan 8.380 nan 0.000 0.541 164 L N -1.065 120.228 121.223 0.116 0.000 2.492 164 L HA 0.299 4.639 4.340 -0.000 0.000 0.223 164 L C 1.486 178.400 176.870 0.074 0.000 1.132 164 L CA 0.645 55.545 54.840 0.100 0.000 0.850 164 L CB -0.298 41.828 42.059 0.111 0.000 0.966 164 L HN 0.562 nan 8.230 nan 0.000 0.454 165 G N -0.267 108.573 108.800 0.066 0.000 2.459 165 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.685 165 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.685 165 G C -0.815 174.106 174.900 0.036 0.000 1.303 165 G CA -0.857 44.276 45.100 0.055 0.000 0.907 165 G HN 0.003 nan 8.290 nan 0.000 0.632 166 Q N -0.110 119.707 119.800 0.028 0.000 2.308 166 Q HA 0.362 4.702 4.340 -0.000 0.000 0.313 166 Q C -0.142 175.869 176.000 0.018 0.000 1.075 166 Q CA 1.059 56.870 55.803 0.014 0.000 0.995 166 Q CB 0.145 28.893 28.738 0.016 0.000 1.107 166 Q HN 0.574 nan 8.270 nan 0.000 0.380 167 T N 5.100 119.660 114.554 0.010 0.000 2.876 167 T HA 0.524 4.874 4.350 -0.000 0.000 0.289 167 T C -0.682 174.024 174.700 0.009 0.000 1.014 167 T CA -0.646 61.464 62.100 0.017 0.000 0.986 167 T CB 0.826 69.709 68.868 0.024 0.000 1.021 167 T HN 0.424 nan 8.240 nan 0.000 0.458 168 I N 4.010 124.589 120.570 0.016 0.000 2.362 168 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 168 I C 0.656 176.780 176.117 0.011 0.000 0.994 168 I CA -0.684 60.623 61.300 0.011 0.000 1.158 168 I CB 1.132 39.145 38.000 0.022 0.000 1.315 168 I HN 0.728 nan 8.210 nan 0.000 0.451 169 T N 3.014 117.566 114.554 -0.004 0.000 2.908 169 T HA 0.545 4.895 4.350 -0.000 0.000 0.290 169 T C -0.510 174.171 174.700 -0.032 0.000 1.034 169 T CA -0.832 61.264 62.100 -0.006 0.000 1.010 169 T CB 2.973 71.837 68.868 -0.007 0.000 1.068 169 T HN 0.531 nan 8.240 nan 0.000 0.481 170 Q N 0.701 120.481 119.800 -0.034 0.000 2.337 170 Q HA 0.675 5.014 4.340 -0.000 0.000 0.266 170 Q C -0.589 175.369 176.000 -0.071 0.000 1.023 170 Q CA -0.540 55.215 55.803 -0.080 0.000 0.829 170 Q CB 1.728 30.424 28.738 -0.070 0.000 1.306 170 Q HN 1.162 nan 8.270 nan 0.000 0.449 171 G N 2.534 111.274 108.800 -0.100 0.000 2.664 171 G HA2 0.608 4.568 3.960 -0.000 0.000 0.303 171 G HA3 0.608 4.568 3.960 -0.000 0.000 0.303 171 G C -1.167 173.682 174.900 -0.085 0.000 1.243 171 G CA -0.290 44.765 45.100 -0.075 0.000 0.826 171 G HN 0.725 nan 8.290 nan 0.000 0.498 172 I N -2.401 118.132 120.570 -0.061 0.000 3.174 172 I HA 0.673 4.843 4.170 -0.000 0.000 0.313 172 I C -0.848 175.247 176.117 -0.036 0.000 1.155 172 I CA -1.489 59.782 61.300 -0.047 0.000 0.977 172 I CB 2.352 40.336 38.000 -0.027 0.000 1.248 172 I HN 0.383 nan 8.210 nan 0.000 0.453 173 I N 2.556 123.116 120.570 -0.016 0.000 2.421 173 I HA 0.110 4.280 4.170 -0.000 0.000 0.291 173 I C 0.864 176.981 176.117 -0.001 0.000 1.089 173 I CA 0.215 61.514 61.300 -0.002 0.000 1.354 173 I CB 1.348 39.360 38.000 0.021 0.000 1.413 173 I HN 0.679 nan 8.210 nan 0.000 0.513 174 S N 4.896 120.586 115.700 -0.017 0.000 2.470 174 S HA 0.285 4.755 4.470 -0.000 0.000 0.225 174 S C 0.578 175.180 174.600 0.003 0.000 1.006 174 S CA 0.348 58.536 58.200 -0.021 0.000 0.934 174 S CB 0.206 63.372 63.200 -0.057 0.000 0.778 174 S HN 0.825 nan 8.310 nan 0.000 0.517 175 A N 0.546 123.382 122.820 0.025 0.000 2.549 175 A HA 0.589 4.909 4.320 -0.000 0.000 0.291 175 A C -0.458 177.173 177.584 0.078 0.000 1.034 175 A CA -0.599 51.468 52.037 0.050 0.000 0.655 175 A CB 0.349 19.381 19.000 0.053 0.000 1.299 175 A HN 0.217 nan 8.150 nan 0.000 0.427 176 T N -2.312 112.290 114.554 0.081 0.000 2.858 176 T HA 0.708 5.058 4.350 -0.000 0.000 0.285 176 T C 0.973 175.726 174.700 0.088 0.000 1.052 176 T CA 0.144 62.297 62.100 0.089 0.000 1.009 176 T CB 1.120 70.025 68.868 0.062 0.000 1.241 176 T HN 2.653 nan 8.240 nan 0.000 0.542 177 G N 1.096 109.942 108.800 0.077 0.000 2.283 177 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.280 177 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.280 177 G C 0.249 175.199 174.900 0.083 0.000 1.029 177 G CA 0.141 45.275 45.100 0.057 0.000 0.840 177 G HN 0.726 nan 8.290 nan 0.000 0.505 189 F N 0.590 120.550 119.950 0.016 0.000 2.576 189 F HA 0.568 5.094 4.527 -0.000 0.000 0.313 189 F C -0.021 175.850 175.800 0.119 0.000 1.078 189 F CA -0.517 57.525 58.000 0.070 0.000 0.921 189 F CB 1.754 40.789 39.000 0.059 0.000 1.232 189 F HN 0.011 nan 8.300 nan 0.000 0.459 190 L N 2.393 123.857 121.223 0.401 0.000 2.325 190 L HA 0.492 4.832 4.340 -0.000 0.000 0.279 190 L C -0.389 176.629 176.870 0.247 0.000 1.054 190 L CA -0.642 54.343 54.840 0.241 0.000 0.804 190 L CB 1.743 43.899 42.059 0.161 0.000 1.200 190 L HN 0.566 nan 8.230 nan 0.000 0.436 191 Q N 1.552 121.436 119.800 0.140 0.000 2.274 191 Q HA 0.501 4.841 4.340 -0.000 0.000 0.260 191 Q C -1.042 174.904 176.000 -0.091 0.000 0.974 191 Q CA -0.332 55.450 55.803 -0.036 0.000 0.876 191 Q CB 2.247 30.978 28.738 -0.011 0.000 1.297 191 Q HN 0.623 nan 8.270 nan 0.000 0.446 192 T N 0.618 115.060 114.554 -0.186 0.000 2.883 192 T HA 0.226 4.576 4.350 -0.000 0.000 0.301 192 T C -0.906 173.705 174.700 -0.148 0.000 1.158 192 T CA -0.584 61.442 62.100 -0.125 0.000 1.007 192 T CB 1.085 69.903 68.868 -0.083 0.000 1.186 192 T HN 0.772 nan 8.240 nan 0.000 0.499 193 D N 1.446 121.785 120.400 -0.102 0.000 2.424 193 D HA 0.276 4.916 4.640 -0.000 0.000 0.220 193 D C 0.550 176.809 176.300 -0.068 0.000 1.150 193 D CA -0.350 53.596 54.000 -0.090 0.000 0.831 193 D CB -0.077 40.682 40.800 -0.069 0.000 0.981 193 D HN 0.578 nan 8.370 nan 0.000 0.500 194 A N 0.565 123.342 122.820 -0.071 0.000 2.396 194 A HA 0.348 4.668 4.320 -0.000 0.000 0.279 194 A C 0.575 178.131 177.584 -0.048 0.000 1.165 194 A CA -0.389 51.614 52.037 -0.056 0.000 0.824 194 A CB 0.116 19.080 19.000 -0.059 0.000 1.100 194 A HN 0.139 nan 8.150 nan 0.000 0.516 195 S N 2.435 118.117 115.700 -0.029 0.000 2.737 195 S HA 0.108 4.578 4.470 -0.000 0.000 0.315 195 S C 0.177 174.768 174.600 -0.016 0.000 1.236 195 S CA 0.404 58.596 58.200 -0.014 0.000 1.093 195 S CB -0.404 62.801 63.200 0.008 0.000 0.832 195 S HN 0.476 nan 8.310 nan 0.000 0.507 196 I N 4.577 125.133 120.570 -0.022 0.000 2.474 196 I HA 0.473 4.643 4.170 -0.000 0.000 0.294 196 I C 0.290 176.394 176.117 -0.021 0.000 1.005 196 I CA -0.526 60.756 61.300 -0.029 0.000 1.113 196 I CB 1.721 39.696 38.000 -0.042 0.000 1.289 196 I HN 0.555 nan 8.210 nan 0.000 0.436 197 N N 2.188 120.853 118.700 -0.059 0.000 2.697 197 N HA 0.199 4.939 4.740 -0.000 0.000 0.272 197 N C -0.883 174.500 175.510 -0.211 0.000 1.381 197 N CA -0.744 52.237 53.050 -0.114 0.000 0.797 197 N CB 1.365 39.762 38.487 -0.150 0.000 1.523 197 N HN 0.523 nan 8.380 nan 0.000 0.518 198 H N -0.339 118.498 119.070 -0.389 0.000 3.070 198 H HA 0.242 4.798 4.556 -0.000 0.000 0.313 198 H C 1.210 176.312 175.328 -0.376 0.000 0.997 198 H CA 2.217 58.074 56.048 -0.319 0.000 1.438 198 H CB -0.215 29.371 29.762 -0.293 0.000 1.455 198 H HN 0.851 nan 8.280 nan 0.000 0.575 199 G N 3.611 111.992 108.800 -0.699 0.000 2.253 199 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.209 199 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.209 199 G C 1.210 175.938 174.900 -0.288 0.000 0.997 199 G CA 0.317 45.111 45.100 -0.510 0.000 0.640 199 G HN 0.633 nan 8.290 nan 0.000 0.496 200 N N 0.698 119.269 118.700 -0.215 0.000 2.416 200 N HA 0.236 4.976 4.740 -0.000 0.000 0.177 200 N C 0.972 176.429 175.510 -0.087 0.000 1.036 200 N CA 0.705 53.680 53.050 -0.125 0.000 0.901 200 N CB 0.165 38.600 38.487 -0.086 0.000 0.976 200 N HN 0.323 nan 8.380 nan 0.000 0.444 201 S N -0.339 115.315 115.700 -0.076 0.000 2.563 201 S HA 0.251 4.721 4.470 -0.000 0.000 0.294 201 S C 1.366 175.918 174.600 -0.080 0.000 1.279 201 S CA 0.772 58.955 58.200 -0.027 0.000 1.069 201 S CB 0.413 63.633 63.200 0.034 0.000 0.828 201 S HN 0.601 nan 8.310 nan 0.000 0.497 202 G N 2.410 111.190 108.800 -0.034 0.000 2.217 202 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.246 202 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.246 202 G C 0.435 175.317 174.900 -0.030 0.000 0.990 202 G CA -0.062 45.013 45.100 -0.042 0.000 0.627 202 G HN 1.104 nan 8.290 nan 0.000 0.522 203 G N -0.001 108.779 108.800 -0.033 0.000 2.621 203 G HA2 0.732 4.692 3.960 -0.000 0.000 0.271 203 G HA3 0.732 4.692 3.960 -0.000 0.000 0.271 203 G C 0.397 175.294 174.900 -0.005 0.000 1.236 203 G CA 0.471 45.554 45.100 -0.029 0.000 0.958 203 G HN 1.512 nan 8.290 nan 0.000 0.512 204 A N -1.128 121.688 122.820 -0.008 0.000 2.295 204 A HA 0.669 4.989 4.320 -0.000 0.000 0.318 204 A C -0.927 176.656 177.584 -0.003 0.000 1.134 204 A CA -0.427 51.610 52.037 -0.000 0.000 0.827 204 A CB 1.397 20.391 19.000 -0.009 0.000 1.136 204 A HN 0.800 nan 8.150 nan 0.000 0.493 205 L N 2.720 123.947 121.223 0.007 0.000 2.372 205 L HA 0.630 4.970 4.340 -0.000 0.000 0.273 205 L C -0.399 176.464 176.870 -0.011 0.000 0.989 205 L CA -0.344 54.496 54.840 -0.001 0.000 0.841 205 L CB 1.584 43.657 42.059 0.022 0.000 1.225 205 L HN 0.811 nan 8.230 nan 0.000 0.414 206 V N 2.111 122.005 119.914 -0.034 0.000 3.074 206 V HA 0.784 4.904 4.120 -0.000 0.000 0.314 206 V C -0.346 175.713 176.094 -0.059 0.000 1.117 206 V CA -0.745 61.525 62.300 -0.049 0.000 1.014 206 V CB 1.878 33.671 31.823 -0.049 0.000 1.057 206 V HN 0.866 nan 8.190 nan 0.000 0.438 207 N N 0.934 119.599 118.700 -0.058 0.000 2.495 207 N HA 0.289 5.029 4.740 -0.000 0.000 0.294 207 N C 1.166 176.650 175.510 -0.042 0.000 1.276 207 N CA -0.012 53.005 53.050 -0.056 0.000 0.973 207 N CB 0.338 38.804 38.487 -0.035 0.000 1.143 207 N HN 0.947 nan 8.380 nan 0.000 0.589 208 S N -1.331 114.360 115.700 -0.015 0.000 2.500 208 S HA -0.032 4.438 4.470 -0.000 0.000 0.239 208 S C 1.301 175.945 174.600 0.074 0.000 0.989 208 S CA 0.431 58.675 58.200 0.074 0.000 0.951 208 S CB -0.740 62.567 63.200 0.177 0.000 0.759 208 S HN 0.524 nan 8.310 nan 0.000 0.523 209 L N 0.321 121.561 121.223 0.028 0.000 2.585 209 L HA 0.355 4.695 4.340 -0.000 0.000 0.226 209 L C 1.895 178.763 176.870 -0.003 0.000 1.113 209 L CA 0.390 55.239 54.840 0.015 0.000 0.876 209 L CB -0.461 41.598 42.059 0.001 0.000 1.072 209 L HN 0.573 nan 8.230 nan 0.000 0.468 210 G N 0.505 109.297 108.800 -0.013 0.000 2.157 210 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.239 210 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.239 210 G C 0.023 174.887 174.900 -0.060 0.000 0.982 210 G CA -0.259 44.824 45.100 -0.027 0.000 0.650 210 G HN 0.435 nan 8.290 nan 0.000 0.527 211 E N -0.024 120.126 120.200 -0.083 0.000 2.354 211 E HA 0.533 4.883 4.350 -0.000 0.000 0.269 211 E C 0.758 177.250 176.600 -0.180 0.000 1.036 211 E CA -0.770 55.540 56.400 -0.150 0.000 0.876 211 E CB 1.528 31.125 29.700 -0.171 0.000 1.009 211 E HN 0.249 nan 8.360 nan 0.000 0.416 215 I N 1.984 122.626 120.570 0.121 0.000 2.339 215 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 215 I C -0.367 175.821 176.117 0.118 0.000 0.994 215 I CA -1.259 60.099 61.300 0.097 0.000 1.191 215 I CB 1.013 39.066 38.000 0.089 0.000 1.343 215 I HN 0.317 nan 8.210 nan 0.000 0.458 216 N N 4.689 123.437 118.700 0.080 0.000 2.492 216 N HA 0.204 4.944 4.740 -0.000 0.000 0.260 216 N C 0.628 176.200 175.510 0.104 0.000 1.215 216 N CA 0.295 53.393 53.050 0.079 0.000 0.923 216 N CB 1.418 39.923 38.487 0.030 0.000 1.092 216 N HN 0.562 nan 8.380 nan 0.000 0.448 217 T N 1.115 115.745 114.554 0.127 0.000 2.312 217 T HA 0.384 4.734 4.350 -0.000 0.000 0.175 217 T C 0.250 175.024 174.700 0.122 0.000 0.727 217 T CA -0.213 61.982 62.100 0.159 0.000 1.333 217 T CB 0.261 69.241 68.868 0.186 0.000 2.928 217 T HN 0.099 nan 8.240 nan 0.000 0.403 218 L N 0.610 121.886 121.223 0.089 0.000 2.271 218 L HA 0.672 5.012 4.340 -0.000 0.000 0.265 218 L C 0.203 177.128 176.870 0.091 0.000 1.013 218 L CA -0.525 54.355 54.840 0.067 0.000 0.820 218 L CB 1.528 43.596 42.059 0.014 0.000 1.352 218 L HN 0.391 nan 8.230 nan 0.000 0.443 219 S N -0.422 115.314 115.700 0.059 0.000 2.730 219 S HA 0.499 4.969 4.470 -0.000 0.000 0.284 219 S C -0.622 174.078 174.600 0.166 0.000 1.153 219 S CA -0.357 57.870 58.200 0.045 0.000 0.995 219 S CB 1.177 64.388 63.200 0.018 0.000 1.058 219 S HN 0.341 nan 8.310 nan 0.000 0.552 220 F N 2.711 122.675 119.950 0.023 0.000 2.427 220 F HA 0.225 4.752 4.527 -0.000 0.000 0.352 220 F C 1.190 177.017 175.800 0.044 0.000 1.100 220 F CA -0.154 57.911 58.000 0.109 0.000 1.191 220 F CB 0.665 39.725 39.000 0.099 0.000 1.128 220 F HN 0.704 nan 8.300 nan 0.000 0.533 221 D N 3.674 123.786 120.400 -0.480 0.000 2.454 221 D HA -0.007 4.633 4.640 -0.000 0.000 0.219 221 D C -0.144 175.912 176.300 -0.407 0.000 1.081 221 D CA -0.007 53.802 54.000 -0.320 0.000 0.867 221 D CB -0.113 40.557 40.800 -0.217 0.000 1.054 221 D HN 0.390 nan 8.370 nan 0.000 0.500 222 K N 1.369 121.263 120.400 -0.843 0.000 2.430 222 K HA 0.154 4.474 4.320 -0.000 0.000 0.280 222 K C -0.088 176.469 176.600 -0.071 0.000 1.063 222 K CA 0.241 56.259 56.287 -0.447 0.000 1.071 222 K CB 0.612 32.834 32.500 -0.463 0.000 0.899 222 K HN -0.030 nan 8.250 nan 0.000 0.473 223 S N 2.894 118.581 115.700 -0.021 0.000 2.561 223 S HA 0.217 4.687 4.470 -0.000 0.000 0.303 223 S C 0.542 175.164 174.600 0.037 0.000 1.110 223 S CA -0.987 57.240 58.200 0.044 0.000 1.034 223 S CB 0.592 63.805 63.200 0.022 0.000 1.010 223 S HN 0.680 nan 8.310 nan 0.000 0.482 224 N N 3.919 122.653 118.700 0.056 0.000 2.288 224 N HA -0.059 4.681 4.740 -0.000 0.000 0.199 224 N C 0.753 176.279 175.510 0.027 0.000 1.043 224 N CA 0.369 53.443 53.050 0.040 0.000 0.947 224 N CB -0.978 37.536 38.487 0.046 0.000 1.140 224 N HN 0.677 nan 8.380 nan 0.000 0.490 225 D N 0.413 120.830 120.400 0.027 0.000 2.403 225 D HA -0.005 4.635 4.640 -0.000 0.000 0.227 225 D C 0.447 176.757 176.300 0.016 0.000 0.995 225 D CA 0.944 54.956 54.000 0.020 0.000 0.928 225 D CB -0.173 40.638 40.800 0.019 0.000 0.887 225 D HN 0.712 nan 8.370 nan 0.000 0.529 226 G N 1.111 109.921 108.800 0.018 0.000 2.154 226 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.186 226 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.186 226 G C 0.208 175.118 174.900 0.017 0.000 1.000 226 G CA 0.265 45.373 45.100 0.013 0.000 0.664 226 G HN 0.429 nan 8.290 nan 0.000 0.513 227 E N 0.500 120.715 120.200 0.025 0.000 2.359 227 E HA 0.655 5.005 4.350 -0.000 0.000 0.255 227 E C -0.587 176.034 176.600 0.035 0.000 1.191 227 E CA -0.222 56.195 56.400 0.028 0.000 0.952 227 E CB 0.509 30.228 29.700 0.032 0.000 1.152 227 E HN 0.092 nan 8.360 nan 0.000 0.496 228 T N 2.276 116.852 114.554 0.038 0.000 2.770 228 T HA 0.415 4.765 4.350 -0.000 0.000 0.283 228 T C -2.358 172.380 174.700 0.064 0.000 0.988 228 T CA -1.146 60.981 62.100 0.045 0.000 0.957 228 T CB 1.139 70.028 68.868 0.035 0.000 0.930 228 T HN 0.315 nan 8.240 nan 0.000 0.443 229 P HA 0.186 nan 4.420 nan 0.000 0.266 229 P C -0.346 176.999 177.300 0.076 0.000 1.195 229 P CA -0.199 62.980 63.100 0.132 0.000 0.768 229 P CB 0.644 32.521 31.700 0.294 0.000 0.838 230 E N 1.431 121.655 120.200 0.040 0.000 2.222 230 E HA 0.433 4.783 4.350 -0.000 0.000 0.267 230 E C 0.299 176.889 176.600 -0.015 0.000 0.884 230 E CA -0.708 55.701 56.400 0.015 0.000 0.764 230 E CB 0.784 30.491 29.700 0.010 0.000 1.169 230 E HN 0.662 nan 8.360 nan 0.000 0.413 231 G N 4.508 113.293 108.800 -0.026 0.000 2.273 231 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.280 231 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.280 231 G C -0.067 174.766 174.900 -0.112 0.000 1.047 231 G CA 0.546 45.610 45.100 -0.059 0.000 0.869 231 G HN 0.506 nan 8.290 nan 0.000 0.502 232 I N 0.962 121.454 120.570 -0.130 0.000 2.464 232 I HA 0.560 4.730 4.170 -0.000 0.000 0.277 232 I C 0.744 176.625 176.117 -0.394 0.000 1.040 232 I CA -0.342 60.800 61.300 -0.263 0.000 1.153 232 I CB 1.458 39.332 38.000 -0.209 0.000 1.274 232 I HN 0.205 nan 8.210 nan 0.000 0.469 233 G N 4.923 113.404 108.800 -0.532 0.000 2.533 233 G HA2 0.789 4.749 3.960 -0.000 0.000 0.304 233 G HA3 0.789 4.749 3.960 -0.000 0.000 0.304 233 G C -1.321 173.089 174.900 -0.816 0.000 1.263 233 G CA -0.398 44.382 45.100 -0.534 0.000 0.964 233 G HN 0.268 nan 8.290 nan 0.000 0.479 234 F N 0.022 119.904 119.950 -0.114 0.000 2.561 234 F HA 0.793 5.320 4.527 -0.000 0.000 0.321 234 F C 0.503 176.258 175.800 -0.075 0.000 1.065 234 F CA -0.666 57.220 58.000 -0.190 0.000 0.934 234 F CB 2.814 41.467 39.000 -0.578 0.000 1.215 234 F HN 0.696 nan 8.300 nan 0.000 0.471 235 A N 1.917 124.908 122.820 0.284 0.000 2.549 235 A HA 0.766 5.086 4.320 -0.000 0.000 0.297 235 A C -1.297 176.583 177.584 0.493 0.000 1.061 235 A CA -0.662 51.558 52.037 0.306 0.000 0.690 235 A CB 1.134 20.237 19.000 0.171 0.000 1.287 235 A HN 0.701 nan 8.150 nan 0.000 0.402 236 I N 2.369 123.163 120.570 0.372 0.000 2.352 236 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 236 I C -2.169 174.018 176.117 0.117 0.000 1.036 236 I CA -1.895 59.520 61.300 0.193 0.000 1.336 236 I CB 1.578 39.633 38.000 0.091 0.000 1.407 236 I HN 0.357 nan 8.210 nan 0.000 0.497 237 P HA -0.098 nan 4.420 nan 0.000 0.262 237 P C 0.602 177.888 177.300 -0.024 0.000 1.182 237 P CA -0.017 63.087 63.100 0.007 0.000 0.761 237 P CB 0.256 31.906 31.700 -0.084 0.000 0.795 238 F N 3.349 123.298 119.950 -0.002 0.000 2.154 238 F HA -0.308 4.219 4.527 -0.000 0.000 0.301 238 F C 1.599 177.387 175.800 -0.020 0.000 1.087 238 F CA 1.529 59.523 58.000 -0.010 0.000 1.274 238 F CB -1.514 37.479 39.000 -0.012 0.000 1.009 238 F HN 0.205 nan 8.300 nan 0.000 0.485 239 Q N 0.895 120.168 119.800 -0.879 0.000 2.061 239 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 239 Q C 2.187 178.048 176.000 -0.233 0.000 0.984 239 Q CA 1.899 57.355 55.803 -0.578 0.000 0.846 239 Q CB -0.941 27.399 28.738 -0.663 0.000 0.902 239 Q HN 0.545 nan 8.270 nan 0.000 0.421 240 L N 0.469 121.565 121.223 -0.211 0.000 2.046 240 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 240 L C 2.037 178.856 176.870 -0.085 0.000 1.077 240 L CA 2.114 56.872 54.840 -0.137 0.000 0.747 240 L CB -1.118 40.852 42.059 -0.149 0.000 0.896 240 L HN 0.199 nan 8.230 nan 0.000 0.432 241 A N -1.605 121.186 122.820 -0.048 0.000 1.902 241 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 241 A C 2.277 179.859 177.584 -0.003 0.000 1.181 241 A CA 2.262 54.294 52.037 -0.008 0.000 0.623 241 A CB -1.227 17.797 19.000 0.041 0.000 0.818 241 A HN 0.491 nan 8.150 nan 0.000 0.443 242 T N -0.380 114.185 114.554 0.019 0.000 2.684 242 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 242 T C 2.058 176.745 174.700 -0.022 0.000 1.036 242 T CA 1.959 64.072 62.100 0.022 0.000 1.148 242 T CB -0.203 68.705 68.868 0.067 0.000 0.863 242 T HN 0.497 nan 8.240 nan 0.000 0.436 243 K N 0.610 120.986 120.400 -0.040 0.000 2.009 243 K HA -0.052 4.268 4.320 -0.000 0.000 0.210 243 K C 1.025 177.592 176.600 -0.055 0.000 1.049 243 K CA 0.915 57.170 56.287 -0.053 0.000 0.929 243 K CB -0.547 31.912 32.500 -0.069 0.000 0.714 243 K HN 0.169 nan 8.250 nan 0.000 0.440 247 K N 1.196 121.550 120.400 -0.078 0.000 2.025 247 K HA 0.075 4.394 4.320 -0.000 0.000 0.207 247 K C 2.216 178.775 176.600 -0.067 0.000 1.049 247 K CA 0.835 57.084 56.287 -0.064 0.000 0.933 247 K CB 0.078 32.547 32.500 -0.051 0.000 0.714 247 K HN 0.107 nan 8.250 nan 0.000 0.438 248 L N 0.943 122.122 121.223 -0.073 0.000 2.042 248 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 248 L C 2.419 179.239 176.870 -0.084 0.000 1.076 248 L CA 1.169 55.970 54.840 -0.065 0.000 0.749 248 L CB -0.443 41.583 42.059 -0.055 0.000 0.893 248 L HN 0.200 nan 8.230 nan 0.000 0.432 249 I N -0.681 119.798 120.570 -0.152 0.000 2.163 249 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 249 I C 2.874 178.924 176.117 -0.112 0.000 1.081 249 I CA 1.172 62.346 61.300 -0.210 0.000 1.353 249 I CB -0.332 37.406 38.000 -0.437 0.000 1.054 249 I HN 0.231 nan 8.210 nan 0.000 0.407 250 R N 0.967 121.408 120.500 -0.098 0.000 2.091 250 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 250 R C 1.422 177.701 176.300 -0.036 0.000 1.136 250 R CA 2.144 58.209 56.100 -0.058 0.000 0.959 250 R CB -0.172 30.095 30.300 -0.055 0.000 0.856 250 R HN 0.283 nan 8.270 nan 0.000 0.437 251 D N -0.474 119.904 120.400 -0.036 0.000 2.363 251 D HA 0.053 4.693 4.640 -0.000 0.000 0.226 251 D C 0.466 176.758 176.300 -0.013 0.000 1.020 251 D CA 0.726 54.712 54.000 -0.023 0.000 0.892 251 D CB 0.280 41.066 40.800 -0.023 0.000 0.900 251 D HN 0.365 nan 8.370 nan 0.000 0.531 252 G N 0.000 108.792 108.800 -0.013 0.000 5.446 252 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 252 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 252 G CA 0.000 45.103 45.100 0.005 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925