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 1mbm_1_C DATA FIRST_RESID 7 DATA SEQUENCE KARGNVGFVA GSSYGTGSVW TRNNEVVVLT ASHVVGRANM ATLKIGDAML DATA SEQUENCE TLTFKKNGDF AEAVTTQSEL PGNWPQLHFA QPTTGPASWC TATGDEEGLL DATA SEQUENCE SGEVCLAWTT SGDSGSAVVQ GDAVVGVHTG SNTSGVAYVT TPSGKLLGAD DATA SEQUENCE TVTLSSLSKH FTGPLTSIPK DIPDNIIADV DAVPRSLAML I 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.619 176.600 0.032 0.000 0.988 7 K CA 0.000 56.309 56.287 0.037 0.000 0.838 7 K CB 0.000 32.519 32.500 0.031 0.000 1.064 8 A N 2.963 125.798 122.820 0.024 0.000 2.327 8 A HA 0.494 4.814 4.320 0.000 0.000 0.255 8 A C -0.204 177.383 177.584 0.004 0.000 1.099 8 A CA -0.238 51.802 52.037 0.006 0.000 0.801 8 A CB 0.334 19.315 19.000 -0.032 0.000 1.062 8 A HN 0.737 nan 8.150 nan 0.000 0.496 9 R N -0.183 120.313 120.500 -0.007 0.000 2.641 9 R HA 0.269 4.609 4.340 0.000 0.000 0.269 9 R C 1.472 177.762 176.300 -0.017 0.000 1.074 9 R CA 0.369 56.462 56.100 -0.011 0.000 1.133 9 R CB 0.296 30.582 30.300 -0.023 0.000 1.029 9 R HN 0.829 nan 8.270 nan 0.000 0.488 10 G N 1.431 110.231 108.800 -0.001 0.000 2.535 10 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 10 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 10 G C 0.850 175.811 174.900 0.101 0.000 1.122 10 G CA 0.538 45.660 45.100 0.036 0.000 0.769 10 G HN 0.728 nan 8.290 nan 0.000 0.549 11 N N -0.121 118.578 118.700 -0.003 0.000 2.235 11 N HA 0.067 4.807 4.740 0.000 0.000 0.209 11 N C -0.214 175.146 175.510 -0.251 0.000 1.122 11 N CA -0.144 52.852 53.050 -0.090 0.000 0.845 11 N CB 0.412 38.699 38.487 -0.334 0.000 1.004 11 N HN 0.039 nan 8.380 nan 0.000 0.499 12 V N 0.392 120.213 119.914 -0.154 0.000 2.439 12 V HA 0.790 4.910 4.120 0.000 0.000 0.282 12 V C 0.764 176.750 176.094 -0.181 0.000 1.039 12 V CA -0.437 61.760 62.300 -0.173 0.000 0.913 12 V CB 1.068 32.808 31.823 -0.139 0.000 0.983 12 V HN 0.410 nan 8.190 nan 0.000 0.460 13 G N 2.662 111.333 108.800 -0.216 0.000 2.866 13 G HA2 0.717 4.677 3.960 0.000 0.000 0.289 13 G HA3 0.717 4.677 3.960 0.000 0.000 0.289 13 G C -1.652 173.069 174.900 -0.297 0.000 1.396 13 G CA -0.664 44.318 45.100 -0.197 0.000 0.848 13 G HN 0.344 nan 8.290 nan 0.000 0.515 14 F N -0.343 119.609 119.950 0.003 0.000 2.422 14 F HA 0.615 5.142 4.527 0.000 0.000 0.333 14 F C 0.313 176.126 175.800 0.022 0.000 1.095 14 F CA -0.544 57.465 58.000 0.016 0.000 1.038 14 F CB 2.353 41.363 39.000 0.017 0.000 1.156 14 F HN 0.115 nan 8.300 nan 0.000 0.483 15 V N 2.272 122.307 119.914 0.202 0.000 2.588 15 V HA 0.796 4.916 4.120 0.000 0.000 0.304 15 V C -0.652 175.527 176.094 0.140 0.000 1.042 15 V CA -0.939 61.427 62.300 0.111 0.000 0.877 15 V CB 1.649 33.463 31.823 -0.015 0.000 0.996 15 V HN 0.871 nan 8.190 nan 0.000 0.425 16 A N 3.122 126.016 122.820 0.123 0.000 2.340 16 A HA 0.914 5.234 4.320 0.000 0.000 0.297 16 A C 0.257 177.834 177.584 -0.011 0.000 1.195 16 A CA 0.244 52.354 52.037 0.122 0.000 0.769 16 A CB 1.372 20.532 19.000 0.266 0.000 1.163 16 A HN 1.047 nan 8.150 nan 0.000 0.472 17 G N 0.049 108.774 108.800 -0.125 0.000 3.364 17 G HA2 0.392 4.352 3.960 0.000 0.000 0.191 17 G HA3 0.392 4.352 3.960 0.000 0.000 0.191 17 G C 0.964 175.754 174.900 -0.184 0.000 1.352 17 G CA 0.649 45.670 45.100 -0.131 0.000 0.758 17 G HN 0.552 nan 8.290 nan 0.000 0.730 18 S N 0.090 115.687 115.700 -0.173 0.000 2.481 18 S HA 0.251 4.721 4.470 0.000 0.000 0.231 18 S C 0.851 175.298 174.600 -0.255 0.000 0.996 18 S CA 0.733 58.830 58.200 -0.171 0.000 0.942 18 S CB -0.090 63.045 63.200 -0.108 0.000 0.768 18 S HN 0.358 nan 8.310 nan 0.000 0.520 19 S N -0.900 114.619 115.700 -0.302 0.000 2.732 19 S HA 0.642 5.112 4.470 0.000 0.000 0.293 19 S C -1.681 172.657 174.600 -0.435 0.000 1.159 19 S CA -0.698 57.282 58.200 -0.367 0.000 0.847 19 S CB 0.706 63.823 63.200 -0.137 0.000 1.169 19 S HN 0.202 nan 8.310 nan 0.000 0.501 20 Y N 0.627 120.925 120.300 -0.004 0.000 2.341 20 Y HA 0.718 5.269 4.550 0.000 0.000 0.337 20 Y C 0.811 176.724 175.900 0.020 0.000 1.014 20 Y CA -0.308 57.802 58.100 0.017 0.000 1.111 20 Y CB 1.388 39.871 38.460 0.038 0.000 1.194 20 Y HN 0.858 nan 8.280 nan 0.000 0.462 21 G N 0.564 109.473 108.800 0.181 0.000 2.815 21 G HA2 0.594 4.554 3.960 0.000 0.000 0.305 21 G HA3 0.594 4.554 3.960 0.000 0.000 0.305 21 G C -1.305 173.642 174.900 0.079 0.000 1.277 21 G CA -0.856 44.296 45.100 0.087 0.000 0.795 21 G HN 0.359 nan 8.290 nan 0.000 0.528 22 T N -0.785 113.766 114.554 -0.005 0.000 2.887 22 T HA 0.751 5.101 4.350 0.000 0.000 0.288 22 T C 0.052 174.710 174.700 -0.070 0.000 1.021 22 T CA 0.122 62.177 62.100 -0.075 0.000 1.000 22 T CB 1.737 70.562 68.868 -0.072 0.000 1.034 22 T HN 1.063 nan 8.240 nan 0.000 0.467 23 G N 0.646 109.393 108.800 -0.088 0.000 2.733 23 G HA2 0.731 4.691 3.960 0.000 0.000 0.288 23 G HA3 0.731 4.691 3.960 0.000 0.000 0.288 23 G C -1.189 173.669 174.900 -0.070 0.000 1.373 23 G CA -0.829 44.239 45.100 -0.052 0.000 0.895 23 G HN 0.931 nan 8.290 nan 0.000 0.479 24 S N -1.505 114.178 115.700 -0.028 0.000 2.546 24 S HA 0.729 5.199 4.470 0.000 0.000 0.274 24 S C -1.164 173.267 174.600 -0.283 0.000 1.121 24 S CA -0.693 57.423 58.200 -0.141 0.000 0.887 24 S CB 1.835 65.074 63.200 0.064 0.000 1.094 24 S HN 0.836 nan 8.310 nan 0.000 0.474 25 V N 1.958 121.442 119.914 -0.717 0.000 2.513 25 V HA 0.695 4.815 4.120 0.000 0.000 0.299 25 V C -1.082 174.467 176.094 -0.910 0.000 1.035 25 V CA -0.415 61.388 62.300 -0.827 0.000 0.889 25 V CB 0.833 31.774 31.823 -1.469 0.000 0.988 25 V HN 0.983 nan 8.190 nan 0.000 0.440 26 W N 0.816 121.967 121.300 -0.247 0.000 3.032 26 W HA 0.679 5.339 4.660 0.000 0.000 0.341 26 W C -0.245 176.278 176.519 0.007 0.000 1.202 26 W CA -0.667 56.647 57.345 -0.052 0.000 1.132 26 W CB 1.576 30.985 29.460 -0.084 0.000 1.465 26 W HN 0.320 nan 8.180 nan 0.000 0.576 27 T N 2.077 116.819 114.554 0.313 0.000 2.824 27 T HA 0.577 4.927 4.350 0.000 0.000 0.280 27 T C -0.848 173.895 174.700 0.071 0.000 0.995 27 T CA -0.724 61.491 62.100 0.190 0.000 1.009 27 T CB 1.119 70.095 68.868 0.179 0.000 0.955 27 T HN 0.375 nan 8.240 nan 0.000 0.452 28 R N 3.094 123.611 120.500 0.028 0.000 2.680 28 R HA 0.210 4.550 4.340 0.000 0.000 0.278 28 R C -0.535 175.757 176.300 -0.014 0.000 1.582 28 R CA -0.383 55.691 56.100 -0.043 0.000 1.177 28 R CB 0.006 30.259 30.300 -0.079 0.000 1.232 28 R HN 0.816 nan 8.270 nan 0.000 0.528 29 N N 4.274 122.970 118.700 -0.007 0.000 2.642 29 N HA -0.269 4.471 4.740 0.000 0.000 0.269 29 N C -0.815 174.705 175.510 0.017 0.000 1.073 29 N CA 1.128 54.183 53.050 0.007 0.000 0.748 29 N CB -0.547 37.942 38.487 0.003 0.000 0.894 29 N HN 0.915 nan 8.380 nan 0.000 0.548 30 N N -1.193 117.524 118.700 0.028 0.000 2.753 30 N HA -0.215 4.525 4.740 0.000 0.000 0.251 30 N C -0.277 175.255 175.510 0.036 0.000 1.097 30 N CA 1.312 54.382 53.050 0.033 0.000 0.786 30 N CB -0.420 38.081 38.487 0.024 0.000 1.137 30 N HN 0.731 nan 8.380 nan 0.000 0.566 31 E N 0.482 120.704 120.200 0.037 0.000 2.212 31 E HA 0.480 4.830 4.350 0.000 0.000 0.268 31 E C -0.859 175.773 176.600 0.053 0.000 0.902 31 E CA -0.646 55.774 56.400 0.032 0.000 0.779 31 E CB 2.056 31.765 29.700 0.016 0.000 1.172 31 E HN -0.053 nan 8.360 nan 0.000 0.409 32 V N 4.111 124.053 119.914 0.047 0.000 2.394 32 V HA 0.289 4.410 4.120 0.000 0.000 0.282 32 V C -0.330 175.760 176.094 -0.008 0.000 1.031 32 V CA -0.651 61.678 62.300 0.047 0.000 0.881 32 V CB 1.469 33.329 31.823 0.062 0.000 0.982 32 V HN 0.445 nan 8.190 nan 0.000 0.451 33 V N 5.783 125.707 119.914 0.016 0.000 2.459 33 V HA 0.500 4.620 4.120 0.000 0.000 0.295 33 V C -0.199 175.927 176.094 0.054 0.000 1.029 33 V CA -0.626 61.696 62.300 0.036 0.000 0.874 33 V CB 1.911 33.783 31.823 0.082 0.000 0.985 33 V HN 0.584 nan 8.190 nan 0.000 0.438 34 V N 6.389 126.306 119.914 0.005 0.000 2.384 34 V HA 0.507 4.627 4.120 0.000 0.000 0.287 34 V C -0.177 176.014 176.094 0.163 0.000 1.020 34 V CA -0.427 61.899 62.300 0.043 0.000 0.850 34 V CB 1.482 33.286 31.823 -0.031 0.000 0.987 34 V HN 0.640 nan 8.190 nan 0.000 0.436 35 L N 4.108 125.442 121.223 0.185 0.000 2.334 35 L HA 0.909 5.249 4.340 0.000 0.000 0.272 35 L C 0.179 177.042 176.870 -0.012 0.000 1.020 35 L CA -0.094 54.775 54.840 0.047 0.000 0.812 35 L CB 2.070 44.131 42.059 0.003 0.000 1.264 35 L HN 0.752 nan 8.230 nan 0.000 0.439 36 T N 0.173 114.612 114.554 -0.191 0.000 2.658 36 T HA 0.615 4.966 4.350 0.000 0.000 0.306 36 T C -1.863 172.644 174.700 -0.320 0.000 1.544 36 T CA -0.047 61.913 62.100 -0.235 0.000 0.991 36 T CB 1.304 70.002 68.868 -0.284 0.000 1.774 36 T HN 0.718 nan 8.240 nan 0.000 0.479 37 A N 0.893 123.529 122.820 -0.307 0.000 2.301 37 A HA 0.646 4.966 4.320 0.000 0.000 0.312 37 A C 1.289 178.668 177.584 -0.343 0.000 1.182 37 A CA 0.113 51.985 52.037 -0.276 0.000 0.826 37 A CB 0.763 19.598 19.000 -0.274 0.000 1.134 37 A HN 0.785 nan 8.150 nan 0.000 0.501 38 S N 1.015 116.602 115.700 -0.187 0.000 2.383 38 S HA -0.181 4.290 4.470 0.000 0.000 0.229 38 S C 1.761 176.278 174.600 -0.138 0.000 1.030 38 S CA 1.757 59.869 58.200 -0.148 0.000 1.002 38 S CB -0.504 62.678 63.200 -0.029 0.000 0.829 38 S HN 0.952 nan 8.310 nan 0.000 0.467 39 H N 0.333 119.340 119.070 -0.106 0.000 2.524 39 H HA 0.160 4.716 4.556 0.000 0.000 0.282 39 H C 1.852 177.113 175.328 -0.112 0.000 1.016 39 H CA 0.957 56.948 56.048 -0.094 0.000 1.270 39 H CB -0.632 29.085 29.762 -0.075 0.000 1.394 39 H HN 0.273 nan 8.280 nan 0.000 0.568 40 V N 1.249 120.794 119.914 -0.616 0.000 2.379 40 V HA -0.186 3.934 4.120 0.000 0.000 0.245 40 V C 2.954 178.866 176.094 -0.304 0.000 1.044 40 V CA 1.168 63.209 62.300 -0.431 0.000 1.036 40 V CB -0.370 31.195 31.823 -0.430 0.000 0.664 40 V HN 0.237 nan 8.190 nan 0.000 0.453 41 V N -0.141 119.565 119.914 -0.346 0.000 2.261 41 V HA 0.137 4.257 4.120 0.000 0.000 0.246 41 V C 1.304 177.299 176.094 -0.164 0.000 1.047 41 V CA 1.638 63.757 62.300 -0.302 0.000 1.015 41 V CB -1.373 30.206 31.823 -0.406 0.000 0.642 41 V HN 0.816 nan 8.190 nan 0.000 0.446 42 G N -1.015 107.710 108.800 -0.125 0.000 2.712 42 G HA2 -0.187 3.774 3.960 0.000 0.000 0.683 42 G HA3 -0.187 3.774 3.960 0.000 0.000 0.683 42 G C 0.376 175.252 174.900 -0.040 0.000 1.320 42 G CA 0.129 45.187 45.100 -0.070 0.000 0.847 42 G HN 0.111 nan 8.290 nan 0.000 0.553 43 R N 0.231 120.716 120.500 -0.025 0.000 2.152 43 R HA 0.010 4.350 4.340 0.000 0.000 0.232 43 R C 2.821 179.120 176.300 -0.001 0.000 1.117 43 R CA 2.275 58.369 56.100 -0.010 0.000 0.981 43 R CB -0.865 29.429 30.300 -0.010 0.000 0.870 43 R HN 1.118 nan 8.270 nan 0.000 0.451 44 A N 0.731 123.550 122.820 -0.003 0.000 2.235 44 A HA -0.021 4.299 4.320 0.000 0.000 0.208 44 A C 0.547 178.148 177.584 0.029 0.000 1.172 44 A CA 0.405 52.448 52.037 0.010 0.000 0.786 44 A CB -0.227 18.776 19.000 0.006 0.000 0.804 44 A HN 0.527 nan 8.150 nan 0.000 0.479 45 N N -1.861 116.860 118.700 0.035 0.000 2.765 45 N HA -0.167 4.573 4.740 0.000 0.000 0.248 45 N C -0.281 175.324 175.510 0.158 0.000 1.063 45 N CA 1.691 54.791 53.050 0.083 0.000 0.862 45 N CB -1.093 37.443 38.487 0.081 0.000 1.145 45 N HN 0.583 nan 8.380 nan 0.000 0.581 46 M N 0.271 119.940 119.600 0.115 0.000 2.456 46 M HA 0.695 5.175 4.480 0.000 0.000 0.324 46 M C -0.000 176.377 176.300 0.129 0.000 1.124 46 M CA -0.385 55.008 55.300 0.155 0.000 0.959 46 M CB 2.626 35.277 32.600 0.085 0.000 1.692 46 M HN 0.079 nan 8.290 nan 0.000 0.444 47 A N 1.188 124.140 122.820 0.219 0.000 2.609 47 A HA 0.833 5.153 4.320 0.000 0.000 0.291 47 A C -1.061 176.634 177.584 0.185 0.000 1.096 47 A CA -0.649 51.466 52.037 0.129 0.000 0.684 47 A CB 1.796 20.774 19.000 -0.036 0.000 1.282 47 A HN 0.656 nan 8.150 nan 0.000 0.412 48 T N 1.372 115.997 114.554 0.119 0.000 2.797 48 T HA 0.527 4.877 4.350 0.000 0.000 0.279 48 T C -0.627 174.145 174.700 0.121 0.000 0.991 48 T CA -0.179 61.989 62.100 0.114 0.000 0.979 48 T CB 0.948 69.868 68.868 0.086 0.000 0.943 48 T HN 0.768 nan 8.240 nan 0.000 0.444 49 L N 3.485 124.776 121.223 0.113 0.000 2.289 49 L HA 0.631 4.972 4.340 0.000 0.000 0.285 49 L C -0.173 176.751 176.870 0.089 0.000 1.049 49 L CA -0.290 54.609 54.840 0.098 0.000 0.804 49 L CB 0.825 42.921 42.059 0.062 0.000 1.195 49 L HN 0.526 nan 8.230 nan 0.000 0.428 50 K N 6.514 126.989 120.400 0.125 0.000 2.425 50 K HA 0.589 4.909 4.320 0.000 0.000 0.259 50 K C -1.678 175.017 176.600 0.158 0.000 0.978 50 K CA -0.527 55.842 56.287 0.136 0.000 0.883 50 K CB 1.003 33.593 32.500 0.150 0.000 1.110 50 K HN 0.789 nan 8.250 nan 0.000 0.436 51 I N 4.562 125.199 120.570 0.113 0.000 2.548 51 I HA 0.440 4.610 4.170 0.000 0.000 0.287 51 I C 0.247 176.448 176.117 0.140 0.000 1.103 51 I CA 0.272 61.640 61.300 0.113 0.000 1.049 51 I CB 1.357 39.377 38.000 0.033 0.000 1.232 51 I HN 0.952 nan 8.210 nan 0.000 0.429 52 G N 6.505 115.388 108.800 0.137 0.000 2.583 52 G HA2 -0.297 3.663 3.960 0.000 0.000 0.292 52 G HA3 -0.297 3.663 3.960 0.000 0.000 0.292 52 G C 0.344 175.300 174.900 0.092 0.000 1.203 52 G CA 0.570 45.739 45.100 0.114 0.000 0.987 52 G HN 0.658 nan 8.290 nan 0.000 0.554 53 D N 1.893 122.340 120.400 0.078 0.000 2.339 53 D HA 0.400 5.040 4.640 0.000 0.000 0.217 53 D C 1.345 177.683 176.300 0.063 0.000 1.050 53 D CA 0.877 54.912 54.000 0.058 0.000 0.856 53 D CB 0.175 41.001 40.800 0.043 0.000 0.922 53 D HN 0.769 nan 8.370 nan 0.000 0.518 54 A N 0.984 123.855 122.820 0.084 0.000 2.354 54 A HA 0.550 4.870 4.320 0.000 0.000 0.269 54 A C -0.138 177.489 177.584 0.070 0.000 1.109 54 A CA -0.236 51.850 52.037 0.081 0.000 0.800 54 A CB 0.840 19.907 19.000 0.112 0.000 1.045 54 A HN 0.168 nan 8.150 nan 0.000 0.489 55 M N 2.799 122.433 119.600 0.057 0.000 2.267 55 M HA 0.658 5.138 4.480 0.000 0.000 0.289 55 M C -2.140 174.186 176.300 0.044 0.000 1.043 55 M CA -0.755 54.576 55.300 0.052 0.000 0.928 55 M CB 1.616 34.242 32.600 0.044 0.000 1.613 55 M HN 0.677 nan 8.290 nan 0.000 0.450 56 L N 4.119 125.368 121.223 0.044 0.000 2.543 56 L HA 0.604 4.944 4.340 0.000 0.000 0.265 56 L C -1.277 175.616 176.870 0.038 0.000 0.945 56 L CA 0.195 55.054 54.840 0.032 0.000 0.869 56 L CB 2.646 44.715 42.059 0.018 0.000 1.294 56 L HN 0.692 nan 8.230 nan 0.000 0.405 57 T N 5.613 120.187 114.554 0.034 0.000 2.845 57 T HA 0.752 5.102 4.350 0.000 0.000 0.288 57 T C -0.393 174.316 174.700 0.015 0.000 0.980 57 T CA -0.117 62.011 62.100 0.047 0.000 1.071 57 T CB 0.681 69.574 68.868 0.042 0.000 0.941 57 T HN 0.480 nan 8.240 nan 0.000 0.487 58 L N 1.485 122.725 121.223 0.027 0.000 2.376 58 L HA 0.542 4.882 4.340 0.000 0.000 0.258 58 L C 0.133 176.945 176.870 -0.097 0.000 1.013 58 L CA -0.975 53.793 54.840 -0.119 0.000 0.822 58 L CB 2.458 44.311 42.059 -0.343 0.000 1.388 58 L HN 0.482 nan 8.230 nan 0.000 0.413 59 T N 1.059 115.497 114.554 -0.193 0.000 2.795 59 T HA 0.604 4.954 4.350 0.000 0.000 0.282 59 T C -0.898 173.660 174.700 -0.237 0.000 0.980 59 T CA -0.094 61.957 62.100 -0.081 0.000 1.012 59 T CB 0.327 69.167 68.868 -0.046 0.000 0.936 59 T HN 0.102 nan 8.240 nan 0.000 0.457 60 F N 2.435 122.375 119.950 -0.016 0.000 2.469 60 F HA 0.471 4.998 4.527 0.000 0.000 0.332 60 F C 0.847 176.644 175.800 -0.004 0.000 1.103 60 F CA -1.008 56.981 58.000 -0.018 0.000 0.979 60 F CB 1.423 40.399 39.000 -0.039 0.000 1.137 60 F HN 0.169 nan 8.300 nan 0.000 0.463 61 K N 3.143 123.638 120.400 0.159 0.000 2.130 61 K HA 0.490 4.810 4.320 0.000 0.000 0.268 61 K C -0.782 175.910 176.600 0.154 0.000 0.983 61 K CA -0.860 55.501 56.287 0.122 0.000 0.893 61 K CB 1.788 34.340 32.500 0.085 0.000 1.066 61 K HN 0.575 nan 8.250 nan 0.000 0.450 62 K N 1.752 122.222 120.400 0.118 0.000 2.259 62 K HA 0.282 4.602 4.320 0.000 0.000 0.252 62 K C -0.678 175.985 176.600 0.104 0.000 0.936 62 K CA -0.891 55.465 56.287 0.114 0.000 0.810 62 K CB 1.341 33.884 32.500 0.072 0.000 1.143 62 K HN 0.321 nan 8.250 nan 0.000 0.427 63 N N 1.649 120.429 118.700 0.133 0.000 2.609 63 N HA 0.258 4.998 4.740 0.000 0.000 0.268 63 N C 0.028 175.584 175.510 0.076 0.000 1.106 63 N CA 0.691 53.786 53.050 0.075 0.000 0.823 63 N CB 1.050 39.554 38.487 0.028 0.000 1.263 63 N HN 0.833 nan 8.380 nan 0.000 0.533 64 G N 3.519 112.345 108.800 0.044 0.000 2.596 64 G HA2 -0.373 3.587 3.960 0.000 0.000 0.295 64 G HA3 -0.373 3.587 3.960 0.000 0.000 0.295 64 G C 0.451 175.389 174.900 0.064 0.000 1.240 64 G CA 0.645 45.767 45.100 0.037 0.000 0.985 64 G HN 0.564 nan 8.290 nan 0.000 0.555 65 D N -0.198 120.248 120.400 0.076 0.000 2.349 65 D HA 0.241 4.881 4.640 0.000 0.000 0.224 65 D C 0.662 177.023 176.300 0.102 0.000 1.029 65 D CA -0.057 53.998 54.000 0.092 0.000 0.879 65 D CB -0.130 40.734 40.800 0.107 0.000 0.906 65 D HN 0.278 nan 8.370 nan 0.000 0.528 66 F N 1.011 120.946 119.950 -0.025 0.000 2.424 66 F HA 0.518 5.045 4.527 0.000 0.000 0.356 66 F C -0.268 175.526 175.800 -0.009 0.000 1.110 66 F CA -0.779 57.200 58.000 -0.035 0.000 1.161 66 F CB 0.689 39.642 39.000 -0.079 0.000 1.115 66 F HN -0.121 nan 8.300 nan 0.000 0.507 67 A N 5.912 128.504 122.820 -0.380 0.000 2.343 67 A HA 0.557 4.877 4.320 0.000 0.000 0.316 67 A C -1.058 176.484 177.584 -0.069 0.000 1.104 67 A CA -0.606 51.352 52.037 -0.133 0.000 0.768 67 A CB 1.063 19.939 19.000 -0.207 0.000 1.213 67 A HN 0.787 nan 8.150 nan 0.000 0.456 68 E N 1.844 122.163 120.200 0.198 0.000 2.256 68 E HA 0.666 5.016 4.350 0.000 0.000 0.268 68 E C -0.860 175.767 176.600 0.046 0.000 0.877 68 E CA -0.657 55.846 56.400 0.172 0.000 0.757 68 E CB 1.808 31.636 29.700 0.213 0.000 1.183 68 E HN 0.904 nan 8.360 nan 0.000 0.418 69 A N 2.985 125.673 122.820 -0.219 0.000 2.380 69 A HA 0.722 5.042 4.320 0.000 0.000 0.315 69 A C -0.736 176.702 177.584 -0.244 0.000 1.101 69 A CA -0.620 51.105 52.037 -0.520 0.000 0.771 69 A CB 1.459 19.684 19.000 -1.291 0.000 1.287 69 A HN 0.545 nan 8.150 nan 0.000 0.436 70 V N -0.904 118.895 119.914 -0.192 0.000 2.769 70 V HA 0.966 5.086 4.120 0.000 0.000 0.312 70 V C -0.257 175.775 176.094 -0.103 0.000 1.061 70 V CA 0.239 62.478 62.300 -0.102 0.000 0.931 70 V CB 1.097 32.890 31.823 -0.050 0.000 1.010 70 V HN 1.406 nan 8.190 nan 0.000 0.433 71 T N 1.695 116.209 114.554 -0.066 0.000 2.612 71 T HA 0.778 5.128 4.350 0.000 0.000 0.296 71 T C -0.343 174.354 174.700 -0.005 0.000 1.148 71 T CA 0.399 62.473 62.100 -0.044 0.000 1.077 71 T CB 1.562 70.395 68.868 -0.058 0.000 1.591 71 T HN 1.594 nan 8.240 nan 0.000 0.479 72 T N -0.284 114.280 114.554 0.016 0.000 2.887 72 T HA 0.491 4.841 4.350 0.000 0.000 0.292 72 T C 0.693 175.439 174.700 0.076 0.000 1.087 72 T CA -0.810 61.315 62.100 0.041 0.000 1.009 72 T CB 1.732 70.616 68.868 0.028 0.000 1.203 72 T HN 0.457 nan 8.240 nan 0.000 0.518 73 Q N 0.846 120.699 119.800 0.088 0.000 2.124 73 Q HA -0.115 4.226 4.340 0.000 0.000 0.202 73 Q C 2.578 178.623 176.000 0.075 0.000 0.977 73 Q CA 2.121 57.987 55.803 0.106 0.000 0.850 73 Q CB -0.652 28.127 28.738 0.069 0.000 0.901 73 Q HN 0.935 nan 8.270 nan 0.000 0.429 74 S N 0.597 116.327 115.700 0.049 0.000 2.400 74 S HA -0.139 4.331 4.470 0.000 0.000 0.232 74 S C 1.535 176.159 174.600 0.041 0.000 1.025 74 S CA 1.051 59.273 58.200 0.036 0.000 0.993 74 S CB -0.010 63.204 63.200 0.024 0.000 0.808 74 S HN 0.250 nan 8.310 nan 0.000 0.478 75 E N 0.189 120.418 120.200 0.047 0.000 2.251 75 E HA 0.308 4.658 4.350 0.000 0.000 0.194 75 E C 0.070 176.712 176.600 0.069 0.000 0.964 75 E CA 0.215 56.641 56.400 0.044 0.000 0.868 75 E CB 0.136 29.850 29.700 0.024 0.000 0.828 75 E HN 0.485 nan 8.360 nan 0.000 0.481 76 L N 2.445 123.734 121.223 0.110 0.000 2.470 76 L HA 0.336 4.676 4.340 0.000 0.000 0.256 76 L C -2.803 174.277 176.870 0.349 0.000 1.357 76 L CA -2.073 52.880 54.840 0.190 0.000 0.902 76 L CB 1.421 43.547 42.059 0.113 0.000 1.121 76 L HN -0.252 nan 8.230 nan 0.000 0.507 77 P HA 0.596 nan 4.420 nan 0.000 0.275 77 P C -0.183 177.086 177.300 -0.051 0.000 1.228 77 P CA 0.164 63.331 63.100 0.110 0.000 0.786 77 P CB 1.649 33.364 31.700 0.025 0.000 0.927 78 G N 1.104 109.637 108.800 -0.445 0.000 2.358 78 G HA2 0.015 3.975 3.960 0.000 0.000 0.303 78 G HA3 0.015 3.975 3.960 0.000 0.000 0.303 78 G C -1.424 172.769 174.900 -1.179 0.000 1.537 78 G CA -0.863 43.557 45.100 -1.133 0.000 0.928 78 G HN 0.501 nan 8.290 nan 0.000 0.656 79 N N 0.525 118.713 118.700 -0.853 0.000 2.968 79 N HA 0.339 5.079 4.740 0.000 0.000 0.271 79 N C -0.208 175.075 175.510 -0.379 0.000 1.174 79 N CA -0.444 52.325 53.050 -0.469 0.000 1.096 79 N CB -0.061 38.268 38.487 -0.264 0.000 1.403 79 N HN 0.453 nan 8.380 nan 0.000 0.522 80 W N 3.265 124.532 121.300 -0.055 0.000 2.238 80 W HA 0.276 4.936 4.660 0.000 0.000 0.321 80 W C -1.595 174.895 176.519 -0.048 0.000 1.293 80 W CA -2.083 55.205 57.345 -0.096 0.000 1.204 80 W CB 0.299 29.703 29.460 -0.094 0.000 1.167 80 W HN 0.283 nan 8.180 nan 0.000 0.553 81 P HA -0.096 nan 4.420 nan 0.000 0.267 81 P C -0.574 176.927 177.300 0.336 0.000 1.200 81 P CA -0.025 63.188 63.100 0.188 0.000 0.772 81 P CB 0.795 32.573 31.700 0.130 0.000 0.855 82 Q N 1.177 121.125 119.800 0.247 0.000 2.392 82 Q HA 0.257 4.597 4.340 0.000 0.000 0.262 82 Q C -0.770 175.251 176.000 0.034 0.000 1.003 82 Q CA -0.149 55.721 55.803 0.113 0.000 0.888 82 Q CB 0.243 29.000 28.738 0.032 0.000 1.260 82 Q HN 0.298 nan 8.270 nan 0.000 0.435 83 L N 4.497 125.558 121.223 -0.270 0.000 2.275 83 L HA 0.402 4.742 4.340 0.000 0.000 0.288 83 L C -1.522 174.789 176.870 -0.932 0.000 1.046 83 L CA 0.072 54.543 54.840 -0.616 0.000 0.805 83 L CB 0.710 42.379 42.059 -0.650 0.000 1.193 83 L HN 0.774 nan 8.230 nan 0.000 0.426 84 H N 4.736 123.509 119.070 -0.494 0.000 2.840 84 H HA 0.469 5.025 4.556 0.000 0.000 0.340 84 H C -1.169 173.942 175.328 -0.361 0.000 1.004 84 H CA -0.447 55.369 56.048 -0.386 0.000 1.288 84 H CB 1.081 30.739 29.762 -0.173 0.000 1.607 84 H HN 0.376 nan 8.280 nan 0.000 0.522 85 F N 1.881 121.799 119.950 -0.053 0.000 2.384 85 F HA 0.619 5.146 4.527 0.000 0.000 0.338 85 F C 0.679 176.440 175.800 -0.064 0.000 1.103 85 F CA -0.628 57.311 58.000 -0.101 0.000 1.157 85 F CB 1.022 39.944 39.000 -0.130 0.000 1.167 85 F HN 0.570 nan 8.300 nan 0.000 0.529 86 A N 2.504 125.401 122.820 0.127 0.000 2.423 86 A HA 0.656 4.976 4.320 0.000 0.000 0.304 86 A C -0.756 176.829 177.584 0.002 0.000 1.104 86 A CA -0.884 51.180 52.037 0.044 0.000 0.757 86 A CB 1.235 20.246 19.000 0.018 0.000 1.313 86 A HN 0.564 nan 8.150 nan 0.000 0.423 87 Q N 1.558 121.348 119.800 -0.016 0.000 2.373 87 Q HA 0.297 4.637 4.340 0.000 0.000 0.255 87 Q C -2.124 173.852 176.000 -0.039 0.000 0.980 87 Q CA -1.413 54.367 55.803 -0.038 0.000 0.882 87 Q CB 0.265 28.983 28.738 -0.035 0.000 1.249 87 Q HN 0.543 nan 8.270 nan 0.000 0.438 88 P HA 0.030 nan 4.420 nan 0.000 0.269 88 P C -0.471 176.799 177.300 -0.050 0.000 1.209 88 P CA 0.036 63.109 63.100 -0.045 0.000 0.776 88 P CB 0.784 32.459 31.700 -0.042 0.000 0.876 89 T N 0.582 115.102 114.554 -0.057 0.000 2.893 89 T HA 0.299 4.649 4.350 0.000 0.000 0.293 89 T C -0.560 174.064 174.700 -0.126 0.000 1.027 89 T CA -0.361 61.685 62.100 -0.090 0.000 0.988 89 T CB 0.633 69.458 68.868 -0.073 0.000 1.043 89 T HN 0.240 nan 8.240 nan 0.000 0.461 90 T N 3.448 117.853 114.554 -0.247 0.000 2.817 90 T HA 0.555 4.905 4.350 0.000 0.000 0.295 90 T C 0.545 175.060 174.700 -0.308 0.000 0.958 90 T CA 0.667 62.576 62.100 -0.319 0.000 1.157 90 T CB -0.032 68.391 68.868 -0.741 0.000 0.898 90 T HN 1.063 nan 8.240 nan 0.000 0.536 91 G N 4.699 113.415 108.800 -0.140 0.000 2.343 91 G HA2 0.343 4.303 3.960 0.000 0.000 0.289 91 G HA3 0.343 4.303 3.960 0.000 0.000 0.289 91 G C -3.323 171.670 174.900 0.155 0.000 1.295 91 G CA -1.109 43.855 45.100 -0.227 0.000 0.869 91 G HN 0.443 nan 8.290 nan 0.000 0.522 92 P HA 0.483 nan 4.420 nan 0.000 0.269 92 P C -0.253 177.171 177.300 0.206 0.000 1.215 92 P CA 0.607 63.878 63.100 0.285 0.000 0.780 92 P CB 1.516 33.362 31.700 0.242 0.000 0.898 93 A N 1.463 124.447 122.820 0.273 0.000 2.587 93 A HA 0.634 4.954 4.320 0.000 0.000 0.293 93 A C -0.921 176.843 177.584 0.299 0.000 1.087 93 A CA -0.509 51.645 52.037 0.196 0.000 0.692 93 A CB 1.075 20.121 19.000 0.077 0.000 1.291 93 A HN 0.376 nan 8.150 nan 0.000 0.407 94 S N 0.786 116.590 115.700 0.174 0.000 2.449 94 S HA 0.476 4.946 4.470 0.000 0.000 0.310 94 S C -1.042 173.687 174.600 0.216 0.000 1.096 94 S CA -0.323 58.032 58.200 0.257 0.000 1.095 94 S CB 0.563 63.864 63.200 0.169 0.000 1.007 94 S HN 0.543 nan 8.310 nan 0.000 0.474 95 W N 2.234 123.569 121.300 0.058 0.000 2.342 95 W HA 0.211 4.872 4.660 0.000 0.000 0.310 95 W C -0.589 175.950 176.519 0.033 0.000 1.128 95 W CA -0.985 56.381 57.345 0.035 0.000 1.322 95 W CB 1.131 30.570 29.460 -0.035 0.000 1.251 95 W HN 0.504 nan 8.180 nan 0.000 0.439 96 C N 3.783 123.183 119.300 0.166 0.000 2.400 96 C HA 0.138 4.599 4.460 0.000 0.000 0.457 96 C C 1.370 176.402 174.990 0.070 0.000 1.020 96 C CA -0.315 58.770 59.018 0.112 0.000 1.258 96 C CB -1.932 25.865 27.740 0.095 0.000 1.532 96 C HN 0.518 nan 8.230 nan 0.000 0.537 97 T N -0.802 113.798 114.554 0.077 0.000 2.788 97 T HA 0.475 4.825 4.350 0.000 0.000 0.280 97 T C 1.152 175.822 174.700 -0.049 0.000 0.984 97 T CA 0.112 62.224 62.100 0.020 0.000 0.972 97 T CB 1.124 70.022 68.868 0.050 0.000 1.039 97 T HN 0.510 nan 8.240 nan 0.000 0.530 98 A N 0.272 123.012 122.820 -0.133 0.000 2.206 98 A HA 0.168 4.488 4.320 0.000 0.000 0.211 98 A C 2.060 179.615 177.584 -0.049 0.000 1.158 98 A CA 1.073 52.965 52.037 -0.242 0.000 0.761 98 A CB -0.981 17.601 19.000 -0.696 0.000 0.801 98 A HN 1.049 nan 8.150 nan 0.000 0.473 99 T N -4.293 110.277 114.554 0.027 0.000 3.085 99 T HA 0.508 4.858 4.350 0.000 0.000 0.264 99 T C 0.633 175.374 174.700 0.067 0.000 1.019 99 T CA 0.562 62.707 62.100 0.074 0.000 0.910 99 T CB 0.176 69.112 68.868 0.113 0.000 1.059 99 T HN 1.639 nan 8.240 nan 0.000 0.542 100 G N 0.672 109.504 108.800 0.053 0.000 2.357 100 G HA2 0.200 4.160 3.960 0.000 0.000 0.643 100 G HA3 0.200 4.160 3.960 0.000 0.000 0.643 100 G C -2.041 172.908 174.900 0.081 0.000 1.358 100 G CA -1.091 44.045 45.100 0.060 0.000 0.986 100 G HN 0.164 nan 8.290 nan 0.000 0.620 101 D N 0.322 120.774 120.400 0.087 0.000 2.389 101 D HA 0.491 5.131 4.640 0.000 0.000 0.247 101 D C 0.326 176.708 176.300 0.137 0.000 1.128 101 D CA 0.494 54.566 54.000 0.120 0.000 0.884 101 D CB 1.799 42.666 40.800 0.113 0.000 1.194 101 D HN 0.564 nan 8.370 nan 0.000 0.441 102 E N 1.250 121.563 120.200 0.189 0.000 2.165 102 E HA 0.191 4.541 4.350 0.000 0.000 0.266 102 E C -1.100 175.625 176.600 0.208 0.000 0.889 102 E CA -0.757 55.742 56.400 0.165 0.000 0.756 102 E CB 0.902 30.682 29.700 0.133 0.000 1.131 102 E HN 0.281 nan 8.360 nan 0.000 0.411 103 E N 2.916 123.203 120.200 0.145 0.000 2.229 103 E HA 0.563 4.913 4.350 0.000 0.000 0.283 103 E C -0.364 176.309 176.600 0.122 0.000 1.030 103 E CA -0.274 56.232 56.400 0.176 0.000 0.836 103 E CB 0.728 30.504 29.700 0.128 0.000 1.068 103 E HN 0.593 nan 8.360 nan 0.000 0.401 104 G N 3.314 112.253 108.800 0.233 0.000 3.022 104 G HA2 0.478 4.438 3.960 0.000 0.000 0.284 104 G HA3 0.478 4.438 3.960 0.000 0.000 0.284 104 G C -1.564 173.499 174.900 0.273 0.000 1.375 104 G CA -0.975 44.169 45.100 0.074 0.000 0.902 104 G HN 0.585 nan 8.290 nan 0.000 0.538 105 L N -0.059 121.283 121.223 0.198 0.000 2.317 105 L HA 0.863 5.204 4.340 0.000 0.000 0.281 105 L C -1.126 175.969 176.870 0.374 0.000 1.024 105 L CA -0.911 54.099 54.840 0.283 0.000 0.810 105 L CB 1.603 43.748 42.059 0.144 0.000 1.240 105 L HN 0.484 nan 8.230 nan 0.000 0.427 106 L N 4.797 126.224 121.223 0.339 0.000 2.386 106 L HA 0.803 5.143 4.340 0.000 0.000 0.271 106 L C -0.865 176.092 176.870 0.145 0.000 0.993 106 L CA 0.154 55.148 54.840 0.256 0.000 0.819 106 L CB 2.054 44.214 42.059 0.169 0.000 1.294 106 L HN 0.820 nan 8.230 nan 0.000 0.414 107 S N 1.556 117.319 115.700 0.105 0.000 2.587 107 S HA 0.476 4.946 4.470 0.000 0.000 0.269 107 S C 0.490 175.114 174.600 0.041 0.000 1.154 107 S CA -0.262 57.963 58.200 0.041 0.000 0.824 107 S CB 0.925 64.153 63.200 0.045 0.000 1.118 107 S HN 0.819 nan 8.310 nan 0.000 0.462 108 G N 0.611 109.419 108.800 0.014 0.000 2.418 108 G HA2 -0.089 3.871 3.960 0.000 0.000 0.217 108 G HA3 -0.089 3.871 3.960 0.000 0.000 0.217 108 G C 0.840 175.765 174.900 0.041 0.000 1.158 108 G CA 1.246 46.358 45.100 0.020 0.000 0.771 108 G HN 0.761 nan 8.290 nan 0.000 0.545 109 E N -1.093 119.133 120.200 0.043 0.000 2.086 109 E HA 0.212 4.562 4.350 0.000 0.000 0.190 109 E C 0.302 176.940 176.600 0.063 0.000 0.975 109 E CA 0.342 56.774 56.400 0.053 0.000 0.813 109 E CB 0.332 30.061 29.700 0.048 0.000 0.768 109 E HN 0.196 nan 8.360 nan 0.000 0.457 110 V N 0.201 120.152 119.914 0.062 0.000 2.733 110 V HA 0.312 4.432 4.120 0.000 0.000 0.306 110 V C -1.009 175.125 176.094 0.067 0.000 1.084 110 V CA -0.961 61.367 62.300 0.047 0.000 0.905 110 V CB 1.974 33.820 31.823 0.038 0.000 1.010 110 V HN 0.153 nan 8.190 nan 0.000 0.424 111 C N 5.680 125.006 119.300 0.043 0.000 2.455 111 C HA 0.766 5.226 4.460 0.000 0.000 0.320 111 C C -0.350 174.641 174.990 0.003 0.000 1.226 111 C CA -0.819 58.272 59.018 0.121 0.000 1.569 111 C CB 1.061 28.962 27.740 0.267 0.000 2.200 111 C HN 0.747 nan 8.230 nan 0.000 0.491 112 L N 3.084 124.297 121.223 -0.017 0.000 2.381 112 L HA 0.836 5.176 4.340 0.000 0.000 0.274 112 L C -0.092 176.560 176.870 -0.362 0.000 0.988 112 L CA -0.084 54.667 54.840 -0.149 0.000 0.824 112 L CB 1.513 43.517 42.059 -0.092 0.000 1.263 112 L HN 0.869 nan 8.230 nan 0.000 0.410 113 A N 2.506 125.049 122.820 -0.461 0.000 2.565 113 A HA 0.358 4.678 4.320 0.000 0.000 0.298 113 A C -2.140 175.214 177.584 -0.382 0.000 1.062 113 A CA -0.530 51.105 52.037 -0.669 0.000 0.723 113 A CB 0.812 18.773 19.000 -1.732 0.000 1.282 113 A HN 0.733 nan 8.150 nan 0.000 0.400 114 W N 3.545 124.623 121.300 -0.370 0.000 2.345 114 W HA 0.537 5.197 4.660 0.000 0.000 0.308 114 W C 0.392 176.758 176.519 -0.255 0.000 1.273 114 W CA 1.214 58.416 57.345 -0.238 0.000 1.243 114 W CB 0.969 30.334 29.460 -0.157 0.000 1.260 114 W HN 1.063 nan 8.180 nan 0.000 0.509 115 T N 1.965 115.974 114.554 -0.907 0.000 2.841 115 T HA 0.748 5.098 4.350 0.000 0.000 0.296 115 T C 0.023 174.164 174.700 -0.933 0.000 1.166 115 T CA -0.405 61.182 62.100 -0.855 0.000 1.007 115 T CB 1.584 70.108 68.868 -0.574 0.000 1.253 115 T HN 0.472 nan 8.240 nan 0.000 0.511 116 T N -2.158 112.044 114.554 -0.587 0.000 2.841 116 T HA 0.553 4.904 4.350 0.000 0.000 0.276 116 T C 1.433 176.070 174.700 -0.105 0.000 1.003 116 T CA 0.040 61.934 62.100 -0.344 0.000 0.995 116 T CB 1.185 69.905 68.868 -0.247 0.000 1.260 116 T HN 0.640 nan 8.240 nan 0.000 0.581 117 S N -0.189 115.494 115.700 -0.028 0.000 2.353 117 S HA -0.004 4.466 4.470 0.000 0.000 0.222 117 S C 2.229 176.891 174.600 0.103 0.000 1.035 117 S CA 1.920 60.154 58.200 0.057 0.000 1.025 117 S CB -1.406 61.832 63.200 0.063 0.000 0.902 117 S HN 0.981 nan 8.310 nan 0.000 0.440 118 G N 0.518 109.374 108.800 0.093 0.000 2.586 118 G HA2 -0.116 3.844 3.960 0.000 0.000 0.215 118 G HA3 -0.116 3.844 3.960 0.000 0.000 0.215 118 G C 0.870 175.834 174.900 0.107 0.000 1.128 118 G CA 0.701 45.879 45.100 0.129 0.000 0.774 118 G HN 0.509 nan 8.290 nan 0.000 0.543 119 D N 0.344 120.795 120.400 0.084 0.000 2.355 119 D HA 0.047 4.687 4.640 0.000 0.000 0.218 119 D C 1.087 177.523 176.300 0.225 0.000 1.004 119 D CA 0.175 54.225 54.000 0.084 0.000 0.880 119 D CB 0.172 40.950 40.800 -0.036 0.000 0.911 119 D HN 0.077 nan 8.370 nan 0.000 0.528 120 S N -0.491 115.370 115.700 0.268 0.000 2.546 120 S HA 0.322 4.792 4.470 0.000 0.000 0.290 120 S C 1.511 176.169 174.600 0.096 0.000 1.290 120 S CA 0.704 59.068 58.200 0.274 0.000 1.069 120 S CB 1.037 64.383 63.200 0.244 0.000 0.846 120 S HN 0.468 nan 8.310 nan 0.000 0.495 121 G N 2.839 111.695 108.800 0.094 0.000 2.232 121 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 121 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 121 G C 0.218 175.142 174.900 0.039 0.000 0.996 121 G CA -0.048 45.045 45.100 -0.012 0.000 0.626 121 G HN 0.745 nan 8.290 nan 0.000 0.509 122 S N 1.329 117.097 115.700 0.115 0.000 2.558 122 S HA 0.476 4.946 4.470 0.000 0.000 0.293 122 S C 0.893 175.540 174.600 0.079 0.000 1.292 122 S CA 0.330 58.587 58.200 0.096 0.000 1.063 122 S CB 1.252 64.534 63.200 0.137 0.000 0.831 122 S HN 1.648 nan 8.310 nan 0.000 0.499 123 A N 3.416 126.291 122.820 0.093 0.000 2.488 123 A HA 0.414 4.734 4.320 0.000 0.000 0.249 123 A C -0.059 177.512 177.584 -0.022 0.000 1.083 123 A CA -0.446 51.658 52.037 0.113 0.000 0.768 123 A CB 0.021 19.215 19.000 0.324 0.000 1.017 123 A HN 0.642 nan 8.150 nan 0.000 0.496 124 V N 4.299 124.125 119.914 -0.147 0.000 2.370 124 V HA 0.478 4.598 4.120 0.000 0.000 0.283 124 V C 0.129 176.104 176.094 -0.198 0.000 1.023 124 V CA -0.327 61.728 62.300 -0.408 0.000 0.857 124 V CB 0.984 32.339 31.823 -0.780 0.000 0.985 124 V HN 0.911 nan 8.190 nan 0.000 0.443 125 V N 2.717 122.556 119.914 -0.125 0.000 2.769 125 V HA 0.672 4.792 4.120 0.000 0.000 0.312 125 V C -0.664 175.424 176.094 -0.011 0.000 1.061 125 V CA -0.722 61.568 62.300 -0.018 0.000 0.931 125 V CB 1.945 33.822 31.823 0.090 0.000 1.010 125 V HN 0.830 nan 8.190 nan 0.000 0.433 126 Q N 2.388 122.190 119.800 0.004 0.000 2.401 126 Q HA 0.585 4.925 4.340 0.000 0.000 0.260 126 Q C 0.669 176.688 176.000 0.032 0.000 1.034 126 Q CA 0.280 56.093 55.803 0.017 0.000 0.737 126 Q CB 1.444 30.181 28.738 -0.001 0.000 1.227 126 Q HN 1.552 nan 8.270 nan 0.000 0.488 127 G N 3.158 111.988 108.800 0.050 0.000 2.588 127 G HA2 -0.323 3.637 3.960 0.000 0.000 0.273 127 G HA3 -0.323 3.637 3.960 0.000 0.000 0.273 127 G C 0.092 175.038 174.900 0.076 0.000 1.211 127 G CA 0.317 45.449 45.100 0.054 0.000 0.958 127 G HN 0.736 nan 8.290 nan 0.000 0.543 128 D N 1.343 121.788 120.400 0.075 0.000 2.440 128 D HA 0.609 5.249 4.640 0.000 0.000 0.216 128 D C 0.711 177.076 176.300 0.109 0.000 1.150 128 D CA 1.043 55.112 54.000 0.116 0.000 0.832 128 D CB 0.136 41.003 40.800 0.112 0.000 0.992 128 D HN 1.238 nan 8.370 nan 0.000 0.502 129 A N 0.408 123.264 122.820 0.059 0.000 2.330 129 A HA 0.582 4.902 4.320 0.000 0.000 0.327 129 A C -0.312 177.267 177.584 -0.008 0.000 1.155 129 A CA -0.714 51.334 52.037 0.019 0.000 0.803 129 A CB 1.767 20.781 19.000 0.023 0.000 1.208 129 A HN 0.034 nan 8.150 nan 0.000 0.477 130 V N 3.570 123.440 119.914 -0.074 0.000 2.455 130 V HA 0.169 4.289 4.120 0.000 0.000 0.273 130 V C 1.407 177.545 176.094 0.074 0.000 1.045 130 V CA 0.520 62.805 62.300 -0.025 0.000 0.976 130 V CB 1.029 32.784 31.823 -0.113 0.000 0.993 130 V HN 0.982 nan 8.190 nan 0.000 0.475 131 V N 2.130 122.046 119.914 0.004 0.000 3.471 131 V HA 0.730 4.851 4.120 0.000 0.000 0.258 131 V C 0.789 176.846 176.094 -0.062 0.000 1.192 131 V CA 1.028 63.307 62.300 -0.035 0.000 1.116 131 V CB -0.232 31.552 31.823 -0.065 0.000 0.792 131 V HN 1.079 nan 8.190 nan 0.000 0.459 132 G N -0.182 108.620 108.800 0.003 0.000 2.317 132 G HA2 0.467 4.427 3.960 0.000 0.000 0.293 132 G HA3 0.467 4.427 3.960 0.000 0.000 0.293 132 G C -1.252 173.727 174.900 0.131 0.000 1.287 132 G CA 0.034 45.193 45.100 0.098 0.000 0.850 132 G HN 1.184 nan 8.290 nan 0.000 0.515 133 V N -2.250 117.771 119.914 0.179 0.000 2.815 133 V HA 0.820 4.940 4.120 0.000 0.000 0.314 133 V C 0.131 176.296 176.094 0.119 0.000 1.064 133 V CA -0.980 61.372 62.300 0.086 0.000 0.952 133 V CB 1.507 33.325 31.823 -0.009 0.000 1.020 133 V HN 1.183 nan 8.190 nan 0.000 0.439 134 H N 2.115 121.222 119.070 0.060 0.000 2.899 134 H HA 0.374 4.930 4.556 0.000 0.000 0.303 134 H C 0.798 176.259 175.328 0.220 0.000 1.042 134 H CA 1.354 57.526 56.048 0.208 0.000 1.479 134 H CB 1.482 31.452 29.762 0.347 0.000 1.493 134 H HN 0.904 nan 8.280 nan 0.000 0.534 135 T N 2.791 117.211 114.554 -0.224 0.000 3.042 135 T HA 0.345 4.696 4.350 0.000 0.000 0.245 135 T C 0.504 175.089 174.700 -0.191 0.000 1.029 135 T CA 0.606 62.665 62.100 -0.069 0.000 1.120 135 T CB 0.221 69.102 68.868 0.022 0.000 0.917 135 T HN 0.866 nan 8.240 nan 0.000 0.467 136 G N 0.404 108.965 108.800 -0.398 0.000 2.340 136 G HA2 0.493 4.453 3.960 0.000 0.000 0.299 136 G HA3 0.493 4.453 3.960 0.000 0.000 0.299 136 G C -1.276 173.668 174.900 0.073 0.000 1.291 136 G CA 0.047 45.065 45.100 -0.136 0.000 0.841 136 G HN 0.466 nan 8.290 nan 0.000 0.500 137 S N -1.322 114.474 115.700 0.159 0.000 2.776 137 S HA 0.838 5.308 4.470 0.000 0.000 0.292 137 S C -0.991 173.689 174.600 0.132 0.000 1.187 137 S CA -0.529 57.737 58.200 0.109 0.000 0.834 137 S CB 2.121 65.346 63.200 0.042 0.000 1.199 137 S HN 1.392 nan 8.310 nan 0.000 0.514 138 N N -0.810 117.916 118.700 0.042 0.000 2.308 138 N HA 0.373 5.113 4.740 0.000 0.000 0.283 138 N C -0.977 174.533 175.510 -0.000 0.000 1.105 138 N CA -0.264 52.813 53.050 0.045 0.000 0.840 138 N CB 2.339 40.867 38.487 0.069 0.000 1.633 138 N HN 0.737 nan 8.380 nan 0.000 0.476 139 T N 1.174 115.732 114.554 0.007 0.000 4.492 139 T HA 0.124 4.474 4.350 0.000 0.000 0.222 139 T C 0.208 174.920 174.700 0.020 0.000 0.836 139 T CA 0.721 62.826 62.100 0.009 0.000 0.900 139 T CB -1.087 67.792 68.868 0.019 0.000 1.399 139 T HN 0.393 nan 8.240 nan 0.000 0.877 140 S N 0.628 116.333 115.700 0.008 0.000 2.874 140 S HA 0.416 4.886 4.470 0.000 0.000 0.257 140 S C 1.300 175.896 174.600 -0.007 0.000 0.975 140 S CA 0.598 58.803 58.200 0.008 0.000 1.326 140 S CB -0.342 62.858 63.200 0.000 0.000 1.215 140 S HN 1.069 nan 8.310 nan 0.000 0.679 141 G N 0.824 109.613 108.800 -0.018 0.000 2.176 141 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 141 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 141 G C 0.026 174.856 174.900 -0.116 0.000 0.979 141 G CA 0.098 45.168 45.100 -0.050 0.000 0.641 141 G HN 0.797 nan 8.290 nan 0.000 0.530 142 V N 1.326 121.167 119.914 -0.121 0.000 2.521 142 V HA 0.580 4.700 4.120 0.000 0.000 0.286 142 V C 0.844 176.749 176.094 -0.315 0.000 1.034 142 V CA 0.564 62.738 62.300 -0.210 0.000 1.045 142 V CB 1.004 32.712 31.823 -0.191 0.000 0.974 142 V HN 1.146 nan 8.190 nan 0.000 0.480 143 A N 5.398 128.007 122.820 -0.351 0.000 2.354 143 A HA 0.903 5.223 4.320 0.000 0.000 0.321 143 A C -1.486 175.830 177.584 -0.446 0.000 1.125 143 A CA -0.549 51.348 52.037 -0.234 0.000 0.799 143 A CB 1.208 20.247 19.000 0.065 0.000 1.293 143 A HN 0.686 nan 8.150 nan 0.000 0.452 144 Y N -0.034 120.336 120.300 0.117 0.000 2.376 144 Y HA 0.561 5.111 4.550 0.000 0.000 0.340 144 Y C -0.212 175.739 175.900 0.085 0.000 0.965 144 Y CA -0.826 57.315 58.100 0.068 0.000 1.078 144 Y CB 2.260 40.709 38.460 -0.017 0.000 1.193 144 Y HN 0.379 nan 8.280 nan 0.000 0.452 145 V N 2.561 122.620 119.914 0.242 0.000 2.588 145 V HA 0.488 4.608 4.120 0.000 0.000 0.304 145 V C -0.432 175.728 176.094 0.109 0.000 1.042 145 V CA -0.805 61.596 62.300 0.168 0.000 0.877 145 V CB 2.163 34.063 31.823 0.128 0.000 0.996 145 V HN 0.823 nan 8.190 nan 0.000 0.425 146 T N 3.252 117.868 114.554 0.105 0.000 2.767 146 T HA 0.458 4.808 4.350 0.000 0.000 0.284 146 T C 0.372 175.115 174.700 0.071 0.000 0.973 146 T CA -0.320 61.833 62.100 0.089 0.000 0.996 146 T CB 1.224 70.168 68.868 0.127 0.000 0.927 146 T HN 0.953 nan 8.240 nan 0.000 0.456 147 T N 1.606 116.110 114.554 -0.082 0.000 2.788 147 T HA 0.269 4.619 4.350 0.000 0.000 0.287 147 T C -1.746 172.524 174.700 -0.718 0.000 1.007 147 T CA -1.760 60.164 62.100 -0.293 0.000 1.005 147 T CB 0.511 69.221 68.868 -0.265 0.000 1.012 147 T HN 0.121 nan 8.240 nan 0.000 0.530 148 P HA -0.062 nan 4.420 nan 0.000 0.219 148 P C 1.340 178.092 177.300 -0.914 0.000 1.146 148 P CA 1.079 62.987 63.100 -1.986 0.000 0.808 148 P CB -0.142 30.406 31.700 -1.920 0.000 0.779 149 S N -2.453 112.911 115.700 -0.560 0.000 2.605 149 S HA 0.358 4.828 4.470 0.000 0.000 0.217 149 S C 1.506 175.983 174.600 -0.204 0.000 0.958 149 S CA 0.229 58.245 58.200 -0.307 0.000 0.919 149 S CB -1.039 62.026 63.200 -0.225 0.000 0.780 149 S HN 0.278 nan 8.310 nan 0.000 0.507 150 G N 1.418 110.092 108.800 -0.209 0.000 2.143 150 G HA2 -0.307 3.653 3.960 0.000 0.000 0.248 150 G HA3 -0.307 3.653 3.960 0.000 0.000 0.248 150 G C -0.110 174.749 174.900 -0.067 0.000 0.991 150 G CA 0.314 45.360 45.100 -0.091 0.000 0.689 150 G HN 0.754 nan 8.290 nan 0.000 0.522 151 K N -0.009 120.338 120.400 -0.089 0.000 2.205 151 K HA 0.615 4.935 4.320 0.000 0.000 0.279 151 K C 0.020 176.606 176.600 -0.024 0.000 1.027 151 K CA -0.947 55.308 56.287 -0.054 0.000 0.932 151 K CB 0.580 33.042 32.500 -0.063 0.000 1.032 151 K HN 0.161 nan 8.250 nan 0.000 0.466 152 L N 6.489 127.712 121.223 -0.001 0.000 2.260 152 L HA 0.309 4.649 4.340 0.000 0.000 0.289 152 L C -1.105 175.805 176.870 0.066 0.000 1.057 152 L CA -0.169 54.693 54.840 0.035 0.000 0.811 152 L CB 0.590 42.660 42.059 0.018 0.000 1.184 152 L HN 0.579 nan 8.230 nan 0.000 0.429 153 L N 5.477 126.755 121.223 0.090 0.000 2.334 153 L HA 0.608 4.948 4.340 0.000 0.000 0.277 153 L C 1.195 178.167 176.870 0.171 0.000 1.075 153 L CA -0.060 54.840 54.840 0.101 0.000 0.804 153 L CB 1.163 43.267 42.059 0.075 0.000 1.174 153 L HN 0.852 nan 8.230 nan 0.000 0.438 154 G N 1.655 110.543 108.800 0.146 0.000 2.163 154 G HA2 -0.214 3.746 3.960 0.000 0.000 0.213 154 G HA3 -0.214 3.746 3.960 0.000 0.000 0.213 154 G C 0.529 175.567 174.900 0.230 0.000 0.991 154 G CA 0.126 45.304 45.100 0.131 0.000 0.653 154 G HN 0.828 nan 8.290 nan 0.000 0.518 155 A N -0.424 122.544 122.820 0.246 0.000 2.348 155 A HA 0.535 4.855 4.320 0.000 0.000 0.224 155 A C 0.930 178.592 177.584 0.130 0.000 1.227 155 A CA 1.164 53.345 52.037 0.240 0.000 0.885 155 A CB 0.205 19.286 19.000 0.135 0.000 0.933 155 A HN 0.369 nan 8.150 nan 0.000 0.506 156 D N -0.433 120.025 120.400 0.097 0.000 2.570 156 D HA 0.482 5.122 4.640 0.000 0.000 0.266 156 D C 0.285 176.620 176.300 0.059 0.000 1.182 156 D CA 0.402 54.441 54.000 0.065 0.000 1.088 156 D CB 0.307 41.136 40.800 0.050 0.000 1.186 156 D HN 0.225 nan 8.370 nan 0.000 0.618 157 T N -2.757 111.825 114.554 0.046 0.000 2.916 157 T HA 0.679 5.029 4.350 0.000 0.000 0.292 157 T C -0.702 174.024 174.700 0.042 0.000 1.055 157 T CA -0.805 61.320 62.100 0.042 0.000 1.009 157 T CB 1.630 70.519 68.868 0.035 0.000 1.118 157 T HN 0.214 nan 8.240 nan 0.000 0.497 158 V N 1.252 121.192 119.914 0.043 0.000 3.147 158 V HA 0.763 4.883 4.120 0.000 0.000 0.306 158 V C -0.263 175.860 176.094 0.048 0.000 1.209 158 V CA -0.377 61.953 62.300 0.051 0.000 1.023 158 V CB 2.545 34.407 31.823 0.066 0.000 1.059 158 V HN 1.462 nan 8.190 nan 0.000 0.435 159 T N 2.656 117.241 114.554 0.053 0.000 2.913 159 T HA 0.438 4.788 4.350 0.000 0.000 0.287 159 T C 1.185 175.919 174.700 0.057 0.000 1.008 159 T CA -0.445 61.683 62.100 0.046 0.000 1.067 159 T CB 1.253 70.146 68.868 0.042 0.000 0.996 159 T HN 0.574 nan 8.240 nan 0.000 0.513 160 L N 1.470 122.719 121.223 0.043 0.000 2.131 160 L HA -0.114 4.226 4.340 0.000 0.000 0.210 160 L C 3.091 179.997 176.870 0.060 0.000 1.092 160 L CA 1.630 56.496 54.840 0.044 0.000 0.759 160 L CB -0.600 41.473 42.059 0.022 0.000 0.903 160 L HN 0.985 nan 8.230 nan 0.000 0.435 161 S N -1.662 114.067 115.700 0.049 0.000 2.383 161 S HA -0.211 4.259 4.470 0.000 0.000 0.227 161 S C 2.179 176.815 174.600 0.061 0.000 1.026 161 S CA 1.342 59.569 58.200 0.046 0.000 0.981 161 S CB -0.410 62.808 63.200 0.031 0.000 0.818 161 S HN 0.431 nan 8.310 nan 0.000 0.472 162 S N 1.735 117.482 115.700 0.078 0.000 2.345 162 S HA 0.041 4.511 4.470 0.000 0.000 0.220 162 S C 1.950 176.670 174.600 0.199 0.000 1.031 162 S CA 1.129 59.395 58.200 0.109 0.000 0.996 162 S CB -0.767 62.500 63.200 0.111 0.000 0.882 162 S HN 0.579 nan 8.310 nan 0.000 0.445 163 L N 1.216 122.577 121.223 0.231 0.000 2.042 163 L HA -0.090 4.250 4.340 0.000 0.000 0.210 163 L C 2.833 179.962 176.870 0.432 0.000 1.076 163 L CA 1.458 56.523 54.840 0.374 0.000 0.749 163 L CB -0.766 41.454 42.059 0.270 0.000 0.893 163 L HN 0.353 nan 8.230 nan 0.000 0.432 164 S N -0.213 115.635 115.700 0.246 0.000 2.402 164 S HA -0.223 4.247 4.470 0.000 0.000 0.233 164 S C 1.808 176.491 174.600 0.140 0.000 1.030 164 S CA 1.331 59.655 58.200 0.206 0.000 1.003 164 S CB -0.192 63.068 63.200 0.099 0.000 0.813 164 S HN 0.393 nan 8.310 nan 0.000 0.477 165 K N 0.224 120.618 120.400 -0.010 0.000 2.360 165 K HA -0.057 4.263 4.320 0.000 0.000 0.201 165 K C 0.982 177.364 176.600 -0.364 0.000 1.046 165 K CA 0.885 57.035 56.287 -0.227 0.000 0.945 165 K CB -0.123 32.136 32.500 -0.402 0.000 0.750 165 K HN 0.553 nan 8.250 nan 0.000 0.464 166 H N -1.268 117.789 119.070 -0.022 0.000 2.542 166 H HA 0.166 4.722 4.556 0.000 0.000 0.283 166 H C -0.438 174.547 175.328 -0.571 0.000 1.059 166 H CA 0.118 56.000 56.048 -0.277 0.000 1.162 166 H CB 0.196 29.736 29.762 -0.370 0.000 1.539 166 H HN -0.027 nan 8.280 nan 0.000 0.543 167 F N 0.844 120.847 119.950 0.088 0.000 2.577 167 F HA 0.328 4.855 4.527 0.000 0.000 0.318 167 F C 0.679 176.500 175.800 0.035 0.000 1.065 167 F CA -0.957 57.083 58.000 0.067 0.000 0.929 167 F CB 1.871 40.911 39.000 0.066 0.000 1.237 167 F HN -0.185 nan 8.300 nan 0.000 0.468 168 T N -0.973 113.716 114.554 0.224 0.000 2.949 168 T HA 0.929 5.279 4.350 0.000 0.000 0.287 168 T C -0.129 174.637 174.700 0.111 0.000 1.034 168 T CA -0.408 61.765 62.100 0.123 0.000 1.018 168 T CB 1.647 70.564 68.868 0.081 0.000 1.135 168 T HN 1.536 nan 8.240 nan 0.000 0.532 169 G N 1.068 109.910 108.800 0.070 0.000 2.515 169 G HA2 0.216 4.176 3.960 0.000 0.000 0.686 169 G HA3 0.216 4.176 3.960 0.000 0.000 0.686 169 G C -3.249 171.675 174.900 0.040 0.000 1.274 169 G CA -0.761 44.370 45.100 0.052 0.000 0.874 169 G HN 0.800 nan 8.290 nan 0.000 0.631 170 P HA 0.305 nan 4.420 nan 0.000 0.268 170 P C 0.698 178.009 177.300 0.018 0.000 1.205 170 P CA -0.162 62.950 63.100 0.020 0.000 0.771 170 P CB 0.607 32.316 31.700 0.015 0.000 0.858 171 L N 2.378 123.611 121.223 0.016 0.000 2.540 171 L HA 0.059 4.399 4.340 0.000 0.000 0.276 171 L C 0.864 177.738 176.870 0.007 0.000 1.212 171 L CA 1.053 55.901 54.840 0.013 0.000 0.893 171 L CB -0.322 41.744 42.059 0.011 0.000 1.138 171 L HN 0.447 nan 8.230 nan 0.000 0.491 172 T N 1.652 116.207 114.554 0.003 0.000 2.912 172 T HA 0.222 4.572 4.350 0.000 0.000 0.299 172 T C -0.236 174.459 174.700 -0.007 0.000 1.052 172 T CA -0.602 61.496 62.100 -0.004 0.000 0.996 172 T CB 1.827 70.691 68.868 -0.008 0.000 1.070 172 T HN 0.526 nan 8.240 nan 0.000 0.465 173 S N 2.447 118.142 115.700 -0.008 0.000 2.558 173 S HA 0.211 4.681 4.470 0.000 0.000 0.288 173 S C 0.835 175.426 174.600 -0.015 0.000 1.318 173 S CA -0.582 57.613 58.200 -0.009 0.000 1.056 173 S CB -0.293 62.902 63.200 -0.009 0.000 0.853 173 S HN 0.638 nan 8.310 nan 0.000 0.505 174 I N 0.692 121.253 120.570 -0.015 0.000 2.638 174 I HA 0.438 4.609 4.170 0.000 0.000 0.286 174 I C -2.448 173.656 176.117 -0.021 0.000 1.088 174 I CA -2.187 59.101 61.300 -0.021 0.000 1.397 174 I CB -0.170 37.819 38.000 -0.018 0.000 1.414 174 I HN 0.292 nan 8.210 nan 0.000 0.566 175 P HA 0.107 nan 4.420 nan 0.000 0.269 175 P C 0.097 177.386 177.300 -0.018 0.000 1.215 175 P CA -0.401 62.685 63.100 -0.024 0.000 0.780 175 P CB 0.477 32.159 31.700 -0.030 0.000 0.898 176 K N 0.528 120.919 120.400 -0.015 0.000 2.097 176 K HA -0.041 4.279 4.320 0.000 0.000 0.206 176 K C 0.057 176.652 176.600 -0.010 0.000 1.049 176 K CA 1.469 57.749 56.287 -0.011 0.000 0.933 176 K CB -0.226 32.268 32.500 -0.010 0.000 0.717 176 K HN 0.553 nan 8.250 nan 0.000 0.442 177 D N 0.957 121.350 120.400 -0.012 0.000 2.344 177 D HA 0.309 4.950 4.640 0.000 0.000 0.239 177 D C 0.066 176.358 176.300 -0.014 0.000 1.064 177 D CA -0.369 53.625 54.000 -0.010 0.000 0.829 177 D CB 1.404 42.200 40.800 -0.007 0.000 1.129 177 D HN 0.077 nan 8.370 nan 0.000 0.506 178 I N -1.449 119.114 120.570 -0.012 0.000 2.730 178 I HA 0.562 4.732 4.170 0.000 0.000 0.298 178 I C -2.791 173.320 176.117 -0.011 0.000 1.089 178 I CA -2.483 58.808 61.300 -0.016 0.000 1.041 178 I CB 1.924 39.914 38.000 -0.016 0.000 1.235 178 I HN -0.090 nan 8.210 nan 0.000 0.423 179 P HA 0.090 nan 4.420 nan 0.000 0.266 179 P C 0.083 177.382 177.300 -0.002 0.000 1.195 179 P CA -0.066 63.028 63.100 -0.011 0.000 0.768 179 P CB 0.576 32.262 31.700 -0.023 0.000 0.838 180 D N 1.714 122.117 120.400 0.006 0.000 2.263 180 D HA -0.143 4.498 4.640 0.000 0.000 0.208 180 D C 1.014 177.324 176.300 0.017 0.000 0.971 180 D CA 0.958 54.965 54.000 0.012 0.000 0.867 180 D CB 0.027 40.837 40.800 0.016 0.000 0.929 180 D HN 0.408 nan 8.370 nan 0.000 0.492 181 N N 0.278 118.989 118.700 0.018 0.000 2.521 181 N HA -0.056 4.684 4.740 0.000 0.000 0.188 181 N C 0.475 175.998 175.510 0.022 0.000 1.146 181 N CA 0.179 53.244 53.050 0.025 0.000 0.893 181 N CB -0.169 38.338 38.487 0.033 0.000 0.975 181 N HN 0.204 nan 8.380 nan 0.000 0.451 182 I N 1.303 121.882 120.570 0.014 0.000 2.339 182 I HA 0.283 4.453 4.170 0.000 0.000 0.290 182 I C -0.258 175.868 176.117 0.015 0.000 0.994 182 I CA -0.826 60.484 61.300 0.016 0.000 1.191 182 I CB 1.510 39.513 38.000 0.006 0.000 1.343 182 I HN -0.119 nan 8.210 nan 0.000 0.458 183 I N 6.354 126.936 120.570 0.020 0.000 2.322 183 I HA 0.222 4.392 4.170 0.000 0.000 0.292 183 I C 0.812 176.939 176.117 0.016 0.000 1.060 183 I CA -0.206 61.105 61.300 0.018 0.000 1.309 183 I CB 1.183 39.195 38.000 0.021 0.000 1.415 183 I HN 0.613 nan 8.210 nan 0.000 0.492 184 A N 5.629 128.456 122.820 0.011 0.000 2.906 184 A HA 0.086 4.406 4.320 0.000 0.000 0.289 184 A C 0.972 178.562 177.584 0.010 0.000 1.675 184 A CA -0.410 51.632 52.037 0.008 0.000 1.372 184 A CB -0.561 18.441 19.000 0.003 0.000 1.091 184 A HN 0.800 nan 8.150 nan 0.000 0.579 185 D N 0.846 121.254 120.400 0.013 0.000 2.350 185 D HA 0.039 4.679 4.640 0.000 0.000 0.213 185 D C 0.489 176.796 176.300 0.012 0.000 1.031 185 D CA 0.859 54.867 54.000 0.013 0.000 0.861 185 D CB -0.411 40.398 40.800 0.016 0.000 0.926 185 D HN 0.446 nan 8.370 nan 0.000 0.520 186 V N -1.660 118.260 119.914 0.011 0.000 3.102 186 V HA 0.542 4.662 4.120 0.000 0.000 0.312 186 V C -0.184 175.914 176.094 0.006 0.000 1.135 186 V CA -0.669 61.636 62.300 0.009 0.000 1.022 186 V CB 2.158 33.989 31.823 0.012 0.000 1.056 186 V HN -0.060 nan 8.190 nan 0.000 0.436 187 D N 0.529 120.931 120.400 0.004 0.000 2.398 187 D HA 0.494 5.134 4.640 0.000 0.000 0.210 187 D C 0.327 176.627 176.300 -0.001 0.000 1.094 187 D CA 0.691 54.692 54.000 0.001 0.000 0.839 187 D CB 0.815 41.615 40.800 0.000 0.000 0.963 187 D HN 1.097 nan 8.370 nan 0.000 0.506 188 A N 0.331 123.151 122.820 0.002 0.000 2.422 188 A HA 0.695 5.015 4.320 0.000 0.000 0.302 188 A C -0.693 176.894 177.584 0.005 0.000 1.041 188 A CA -0.560 51.478 52.037 0.001 0.000 0.708 188 A CB 1.980 20.983 19.000 0.004 0.000 1.257 188 A HN 0.389 nan 8.150 nan 0.000 0.414 189 V N -1.248 118.667 119.914 0.002 0.000 3.130 189 V HA 0.820 4.940 4.120 0.000 0.000 0.310 189 V C -3.174 172.928 176.094 0.014 0.000 1.158 189 V CA -2.895 59.410 62.300 0.009 0.000 1.029 189 V CB 1.659 33.475 31.823 -0.012 0.000 1.057 189 V HN 0.595 nan 8.190 nan 0.000 0.436 190 P HA 0.211 nan 4.420 nan 0.000 0.265 190 P C 0.709 178.026 177.300 0.029 0.000 1.193 190 P CA 0.160 63.292 63.100 0.053 0.000 0.765 190 P CB 0.534 32.302 31.700 0.113 0.000 0.823 191 R N 3.153 123.668 120.500 0.025 0.000 2.159 191 R HA -0.264 4.076 4.340 0.000 0.000 0.249 191 R C 2.099 178.399 176.300 -0.001 0.000 1.136 191 R CA 2.848 58.953 56.100 0.009 0.000 0.951 191 R CB -0.847 29.463 30.300 0.017 0.000 0.876 191 R HN 0.622 nan 8.270 nan 0.000 0.440 192 S N 0.275 115.997 115.700 0.037 0.000 2.383 192 S HA -0.193 4.277 4.470 0.000 0.000 0.229 192 S C 1.932 176.476 174.600 -0.093 0.000 1.030 192 S CA 1.360 59.585 58.200 0.042 0.000 1.002 192 S CB -0.494 62.806 63.200 0.165 0.000 0.829 192 S HN 0.394 nan 8.310 nan 0.000 0.467 193 L N 2.201 123.300 121.223 -0.207 0.000 2.072 193 L HA 0.290 4.630 4.340 0.000 0.000 0.205 193 L C 2.711 179.420 176.870 -0.268 0.000 1.079 193 L CA 1.643 56.179 54.840 -0.507 0.000 0.752 193 L CB -1.476 40.268 42.059 -0.524 0.000 0.906 193 L HN 0.340 nan 8.230 nan 0.000 0.436 194 A N -0.518 122.217 122.820 -0.143 0.000 1.940 194 A HA -0.260 4.060 4.320 0.000 0.000 0.219 194 A C 2.268 179.801 177.584 -0.086 0.000 1.176 194 A CA 2.326 54.307 52.037 -0.093 0.000 0.631 194 A CB -0.592 18.376 19.000 -0.054 0.000 0.814 194 A HN 0.562 nan 8.150 nan 0.000 0.446 195 M N -0.886 118.666 119.600 -0.080 0.000 2.132 195 M HA -0.043 4.437 4.480 0.000 0.000 0.263 195 M C 2.068 178.323 176.300 -0.075 0.000 1.065 195 M CA 1.219 56.482 55.300 -0.062 0.000 1.122 195 M CB -0.415 32.162 32.600 -0.038 0.000 1.365 195 M HN 0.349 nan 8.290 nan 0.000 0.411 196 L N 0.089 121.248 121.223 -0.107 0.000 2.131 196 L HA -0.099 4.241 4.340 0.000 0.000 0.210 196 L C 1.246 178.056 176.870 -0.101 0.000 1.092 196 L CA 0.598 55.375 54.840 -0.105 0.000 0.759 196 L CB -0.362 41.603 42.059 -0.157 0.000 0.903 196 L HN 0.228 nan 8.230 nan 0.000 0.435 197 I N 0.000 120.504 120.570 -0.109 0.000 2.984 197 I HA 0.000 4.170 4.170 0.000 0.000 0.288 197 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 197 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 197 I HN 0.000 nan 8.210 nan 0.000 0.494