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 2x02_1_B DATA FIRST_RESID 19 DATA SEQUENCE MGSITENTSW NKEFSAEAVN GVFVLcKSSS KScATNDLAR ASKEYLPAST DATA SEQUENCE FXIPNAIIGL ETGVIKNEHQ VFKWDGKPRA MKQWERDLTL RGAIQVSAVP DATA SEQUENCE VFQQIAREVG EVRMQKYLKK FSYGNQNISG GIDKFWLEGQ LRISAVNQVE DATA SEQUENCE FLESLYLNKL SASKENQLIV KEALVTEAAP EYLVHSKTGF SGVGTESNPG DATA SEQUENCE VAWWVGWVEK ETEVYFFAFN MDIDNESKLP LRKSIPTKIM ESEGIIG 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.294 176.300 -0.009 0.000 1.140 19 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 19 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 20 G N 1.624 110.418 108.800 -0.010 0.000 4.045 20 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.261 20 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.261 20 G C -0.005 174.896 174.900 0.002 0.000 1.772 20 G CA 0.539 45.637 45.100 -0.003 0.000 1.264 20 G HN 1.023 nan 8.290 nan 0.000 0.609 21 S N -0.053 115.652 115.700 0.008 0.000 2.638 21 S HA 0.839 5.308 4.470 -0.002 0.000 0.302 21 S C -0.654 173.954 174.600 0.015 0.000 1.096 21 S CA -0.033 58.172 58.200 0.008 0.000 0.953 21 S CB 2.659 65.864 63.200 0.007 0.000 1.107 21 S HN 1.539 nan 8.310 nan 0.000 0.503 22 I N 0.681 121.258 120.570 0.010 0.000 2.686 22 I HA 0.636 4.805 4.170 -0.002 0.000 0.295 22 I C -1.436 174.678 176.117 -0.003 0.000 1.114 22 I CA -0.148 61.159 61.300 0.012 0.000 1.038 22 I CB 2.300 40.312 38.000 0.019 0.000 1.238 22 I HN 0.852 nan 8.210 nan 0.000 0.420 23 T N 5.040 119.584 114.554 -0.017 0.000 2.912 23 T HA 0.282 4.631 4.350 -0.002 0.000 0.299 23 T C -1.059 173.596 174.700 -0.076 0.000 1.052 23 T CA -0.496 61.578 62.100 -0.043 0.000 0.996 23 T CB 1.764 70.602 68.868 -0.051 0.000 1.070 23 T HN 0.598 nan 8.240 nan 0.000 0.465 24 E N 1.942 122.095 120.200 -0.078 0.000 2.283 24 E HA 0.255 4.604 4.350 -0.002 0.000 0.278 24 E C -0.444 176.055 176.600 -0.169 0.000 1.027 24 E CA -0.364 55.975 56.400 -0.101 0.000 0.843 24 E CB 0.604 30.267 29.700 -0.061 0.000 1.062 24 E HN 0.614 nan 8.360 nan 0.000 0.401 25 N N 2.976 121.514 118.700 -0.269 0.000 2.682 25 N HA 0.058 4.797 4.740 -0.002 0.000 0.252 25 N C 0.394 175.755 175.510 -0.248 0.000 1.081 25 N CA -0.148 52.671 53.050 -0.386 0.000 0.844 25 N CB 0.696 38.661 38.487 -0.869 0.000 1.167 25 N HN 0.512 nan 8.380 nan 0.000 0.523 26 T N -1.131 113.355 114.554 -0.113 0.000 3.035 26 T HA -0.134 4.215 4.350 -0.002 0.000 0.268 26 T C 1.989 176.716 174.700 0.046 0.000 1.109 26 T CA 1.171 63.260 62.100 -0.019 0.000 1.119 26 T CB -0.210 68.650 68.868 -0.014 0.000 0.900 26 T HN 0.415 nan 8.240 nan 0.000 0.503 27 S N 0.037 115.747 115.700 0.018 0.000 2.419 27 S HA -0.107 4.361 4.470 -0.002 0.000 0.233 27 S C 1.595 176.365 174.600 0.283 0.000 1.016 27 S CA 0.291 58.555 58.200 0.106 0.000 0.974 27 S CB -0.964 62.279 63.200 0.072 0.000 0.786 27 S HN 0.641 nan 8.310 nan 0.000 0.492 28 W N 2.780 124.167 121.300 0.145 0.000 2.468 28 W HA 0.175 4.836 4.660 0.002 0.000 0.262 28 W C 1.733 178.456 176.519 0.339 0.000 1.241 28 W CA -0.270 57.211 57.345 0.227 0.000 1.232 28 W CB -1.428 28.216 29.460 0.307 0.000 1.124 28 W HN 0.367 nan 8.180 nan 0.000 0.597 29 N N 0.756 119.725 118.700 0.447 0.000 2.348 29 N HA -0.190 4.549 4.740 -0.002 0.000 0.185 29 N C 1.733 177.468 175.510 0.374 0.000 1.019 29 N CA 1.313 54.594 53.050 0.387 0.000 0.880 29 N CB -0.504 38.074 38.487 0.153 0.000 0.965 29 N HN 0.323 nan 8.380 nan 0.000 0.437 30 K N 1.388 121.955 120.400 0.278 0.000 2.052 30 K HA -0.199 4.120 4.320 -0.002 0.000 0.215 30 K C 1.155 177.833 176.600 0.130 0.000 1.053 30 K CA 1.405 57.795 56.287 0.173 0.000 0.934 30 K CB 0.082 32.668 32.500 0.143 0.000 0.717 30 K HN 0.093 nan 8.250 nan 0.000 0.450 31 E N -0.352 119.908 120.200 0.100 0.000 2.268 31 E HA -0.132 4.217 4.350 -0.002 0.000 0.195 31 E C 1.963 178.485 176.600 -0.129 0.000 0.995 31 E CA 0.932 57.278 56.400 -0.089 0.000 0.836 31 E CB -0.152 29.390 29.700 -0.263 0.000 0.763 31 E HN 0.385 nan 8.360 nan 0.000 0.491 32 F N 1.150 121.135 119.950 0.058 0.000 2.149 32 F HA -0.055 4.472 4.527 -0.000 0.000 0.294 32 F C 2.657 178.481 175.800 0.041 0.000 1.095 32 F CA 0.803 58.843 58.000 0.067 0.000 1.276 32 F CB -0.431 38.625 39.000 0.094 0.000 1.023 32 F HN -0.124 nan 8.300 nan 0.000 0.480 33 S N 0.259 116.103 115.700 0.241 0.000 2.370 33 S HA -0.212 4.257 4.470 -0.002 0.000 0.226 33 S C 2.341 176.987 174.600 0.077 0.000 1.033 33 S CA 1.090 59.371 58.200 0.135 0.000 1.011 33 S CB -0.763 62.504 63.200 0.112 0.000 0.852 33 S HN 0.361 nan 8.310 nan 0.000 0.457 34 A N 1.374 124.225 122.820 0.052 0.000 1.978 34 A HA -0.115 4.204 4.320 -0.002 0.000 0.220 34 A C 1.795 179.377 177.584 -0.003 0.000 1.170 34 A CA 1.248 53.291 52.037 0.011 0.000 0.636 34 A CB -0.207 18.784 19.000 -0.016 0.000 0.810 34 A HN 0.399 nan 8.150 nan 0.000 0.448 35 E N -1.425 118.775 120.200 -0.000 0.000 2.501 35 E HA 0.379 4.728 4.350 -0.002 0.000 0.201 35 E C 0.538 177.151 176.600 0.021 0.000 1.016 35 E CA 0.485 56.877 56.400 -0.013 0.000 0.920 35 E CB 0.019 29.686 29.700 -0.054 0.000 1.023 35 E HN 0.778 nan 8.360 nan 0.000 0.474 36 A N 0.792 123.641 122.820 0.048 0.000 2.610 36 A HA -0.174 4.145 4.320 -0.002 0.000 0.299 36 A C 0.130 177.762 177.584 0.080 0.000 1.487 36 A CA 0.566 52.638 52.037 0.060 0.000 0.743 36 A CB -2.126 16.895 19.000 0.035 0.000 1.070 36 A HN 0.075 nan 8.150 nan 0.000 0.439 37 V N 0.445 120.441 119.914 0.137 0.000 2.555 37 V HA 0.327 4.445 4.120 -0.002 0.000 0.302 37 V C 0.394 176.616 176.094 0.213 0.000 1.038 37 V CA -0.562 61.846 62.300 0.181 0.000 0.887 37 V CB 1.934 33.900 31.823 0.238 0.000 0.991 37 V HN 0.631 nan 8.190 nan 0.000 0.434 38 N N 2.981 121.748 118.700 0.113 0.000 2.414 38 N HA 0.685 5.424 4.740 -0.002 0.000 0.256 38 N C 0.137 175.635 175.510 -0.019 0.000 1.029 38 N CA -0.025 53.041 53.050 0.026 0.000 0.948 38 N CB 1.464 39.948 38.487 -0.005 0.000 1.102 38 N HN 0.969 nan 8.380 nan 0.000 0.496 39 G N 0.238 108.961 108.800 -0.127 0.000 2.548 39 G HA2 0.514 4.473 3.960 -0.002 0.000 0.301 39 G HA3 0.514 4.473 3.960 -0.002 0.000 0.301 39 G C -1.976 172.655 174.900 -0.449 0.000 1.349 39 G CA -0.356 44.611 45.100 -0.221 0.000 0.792 39 G HN 0.402 nan 8.290 nan 0.000 0.481 40 V N -0.452 119.274 119.914 -0.313 0.000 2.971 40 V HA 0.832 4.950 4.120 -0.002 0.000 0.309 40 V C -1.935 174.319 176.094 0.266 0.000 1.130 40 V CA -0.892 61.344 62.300 -0.106 0.000 0.964 40 V CB 1.941 33.725 31.823 -0.063 0.000 1.029 40 V HN 0.951 nan 8.190 nan 0.000 0.427 41 F N 5.371 125.542 119.950 0.369 0.000 2.529 41 F HA 0.810 5.335 4.527 -0.002 0.000 0.320 41 F C -0.748 175.323 175.800 0.451 0.000 1.118 41 F CA -0.791 57.506 58.000 0.496 0.000 0.915 41 F CB 2.069 41.405 39.000 0.561 0.000 1.161 41 F HN 0.317 nan 8.300 nan 0.000 0.445 42 V N 6.945 126.807 119.914 -0.087 0.000 2.487 42 V HA 0.544 4.662 4.120 -0.002 0.000 0.298 42 V C -1.273 174.617 176.094 -0.341 0.000 1.028 42 V CA -0.749 61.513 62.300 -0.063 0.000 0.860 42 V CB 1.636 33.506 31.823 0.078 0.000 0.991 42 V HN 0.616 nan 8.190 nan 0.000 0.427 43 L N 5.995 127.152 121.223 -0.109 0.000 2.404 43 L HA 0.725 5.064 4.340 -0.002 0.000 0.272 43 L C -0.794 176.191 176.870 0.191 0.000 0.980 43 L CA 0.154 54.988 54.840 -0.011 0.000 0.836 43 L CB 1.370 43.468 42.059 0.065 0.000 1.238 43 L HN 0.773 nan 8.230 nan 0.000 0.408 44 c N 4.041 122.779 118.600 0.231 0.000 2.379 44 c HA 0.522 5.091 4.570 -0.002 0.000 0.323 44 c C -0.090 174.133 174.090 0.221 0.000 1.262 44 c CA -1.069 55.397 56.329 0.227 0.000 1.581 44 c CB 1.376 44.023 42.510 0.228 0.000 2.221 44 c HN 0.780 nan 8.230 nan 0.000 0.497 45 K N 1.895 122.379 120.400 0.141 0.000 2.227 45 K HA 0.221 4.540 4.320 -0.002 0.000 0.280 45 K C 1.072 177.637 176.600 -0.058 0.000 1.041 45 K CA -0.008 56.239 56.287 -0.066 0.000 0.905 45 K CB 1.084 33.581 32.500 -0.005 0.000 1.068 45 K HN 0.769 nan 8.250 nan 0.000 0.470 46 S N 2.351 117.964 115.700 -0.146 0.000 2.355 46 S HA -0.153 4.315 4.470 -0.002 0.000 0.222 46 S C 1.755 176.335 174.600 -0.033 0.000 1.031 46 S CA 2.136 60.326 58.200 -0.015 0.000 0.993 46 S CB -0.177 63.003 63.200 -0.033 0.000 0.859 46 S HN 0.805 nan 8.310 nan 0.000 0.453 47 S N 1.154 116.806 115.700 -0.081 0.000 2.383 47 S HA -0.064 4.404 4.470 -0.002 0.000 0.227 47 S C 1.845 176.434 174.600 -0.018 0.000 1.026 47 S CA 1.406 59.581 58.200 -0.042 0.000 0.981 47 S CB -0.750 62.420 63.200 -0.050 0.000 0.818 47 S HN 0.686 nan 8.310 nan 0.000 0.472 48 S N 0.391 116.083 115.700 -0.014 0.000 2.556 48 S HA 0.314 4.783 4.470 -0.002 0.000 0.216 48 S C 0.283 174.890 174.600 0.011 0.000 0.970 48 S CA -0.462 57.741 58.200 0.005 0.000 0.912 48 S CB -0.410 62.801 63.200 0.018 0.000 0.790 48 S HN 0.286 nan 8.310 nan 0.000 0.504 49 K N 2.120 122.526 120.400 0.010 0.000 3.490 49 K HA -0.140 4.179 4.320 -0.002 0.000 0.273 49 K C -0.392 176.222 176.600 0.023 0.000 0.916 49 K CA 1.081 57.376 56.287 0.015 0.000 0.718 49 K CB -2.415 30.087 32.500 0.004 0.000 1.477 49 K HN 0.855 nan 8.250 nan 0.000 0.452 50 S N -1.315 114.409 115.700 0.040 0.000 2.571 50 S HA 0.631 5.100 4.470 -0.002 0.000 0.284 50 S C -0.023 174.623 174.600 0.077 0.000 1.128 50 S CA -1.008 57.221 58.200 0.048 0.000 0.970 50 S CB 1.976 65.202 63.200 0.043 0.000 1.039 50 S HN 0.266 nan 8.310 nan 0.000 0.485 51 c N 2.183 120.824 118.600 0.068 0.000 2.454 51 c HA 1.011 5.580 4.570 -0.002 0.000 0.336 51 c C 0.649 174.782 174.090 0.071 0.000 1.189 51 c CA -0.340 56.043 56.329 0.091 0.000 1.877 51 c CB 0.797 43.354 42.510 0.078 0.000 2.348 51 c HN 1.172 nan 8.230 nan 0.000 0.508 52 A N 1.292 124.175 122.820 0.105 0.000 2.413 52 A HA 0.927 5.246 4.320 -0.002 0.000 0.307 52 A C -0.543 177.104 177.584 0.104 0.000 1.087 52 A CA -0.313 51.730 52.037 0.011 0.000 0.750 52 A CB 1.750 20.672 19.000 -0.129 0.000 1.296 52 A HN 0.860 nan 8.150 nan 0.000 0.423 53 T N -0.283 114.270 114.554 -0.003 0.000 2.894 53 T HA 0.334 4.683 4.350 -0.002 0.000 0.309 53 T C 0.586 175.345 174.700 0.098 0.000 1.208 53 T CA -0.094 62.117 62.100 0.183 0.000 1.016 53 T CB 1.015 69.966 68.868 0.138 0.000 1.192 53 T HN 0.813 nan 8.240 nan 0.000 0.491 54 N N 1.990 120.880 118.700 0.317 0.000 2.459 54 N HA 0.019 4.758 4.740 -0.002 0.000 0.181 54 N C -0.121 175.402 175.510 0.023 0.000 1.046 54 N CA 0.634 53.791 53.050 0.178 0.000 0.904 54 N CB 0.155 38.807 38.487 0.274 0.000 0.964 54 N HN 0.677 nan 8.380 nan 0.000 0.444 55 D N -0.735 119.675 120.400 0.017 0.000 2.365 55 D HA 0.269 4.907 4.640 -0.002 0.000 0.235 55 D C 0.631 176.933 176.300 0.002 0.000 1.368 55 D CA -0.408 53.578 54.000 -0.023 0.000 1.001 55 D CB 0.943 41.695 40.800 -0.080 0.000 1.364 55 D HN -0.134 nan 8.370 nan 0.000 0.577 56 L N 2.189 123.412 121.223 0.000 0.000 2.079 56 L HA -0.090 4.249 4.340 -0.002 0.000 0.210 56 L C 2.442 179.319 176.870 0.012 0.000 1.081 56 L CA 1.608 56.453 54.840 0.009 0.000 0.752 56 L CB -0.326 41.733 42.059 0.000 0.000 0.896 56 L HN 0.535 nan 8.230 nan 0.000 0.433 57 A N 0.018 122.839 122.820 0.002 0.000 1.858 57 A HA -0.255 4.064 4.320 -0.002 0.000 0.216 57 A C 2.426 180.020 177.584 0.017 0.000 1.190 57 A CA 1.849 53.888 52.037 0.004 0.000 0.617 57 A CB -0.583 18.415 19.000 -0.004 0.000 0.827 57 A HN 0.338 nan 8.150 nan 0.000 0.443 58 R N -0.462 120.048 120.500 0.017 0.000 2.148 58 R HA -0.031 4.308 4.340 -0.002 0.000 0.227 58 R C 2.150 178.500 176.300 0.085 0.000 1.103 58 R CA 1.133 57.263 56.100 0.050 0.000 0.983 58 R CB -0.345 29.959 30.300 0.007 0.000 0.874 58 R HN 0.456 nan 8.270 nan 0.000 0.451 59 A N -0.339 122.520 122.820 0.066 0.000 2.019 59 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 59 A C 1.922 179.567 177.584 0.102 0.000 1.164 59 A CA 1.723 53.817 52.037 0.096 0.000 0.644 59 A CB -0.141 18.909 19.000 0.085 0.000 0.805 59 A HN 0.344 nan 8.150 nan 0.000 0.449 60 S N -0.630 115.110 115.700 0.066 0.000 2.548 60 S HA 0.113 4.582 4.470 -0.002 0.000 0.215 60 S C 0.662 175.275 174.600 0.022 0.000 0.976 60 S CA -0.123 58.105 58.200 0.046 0.000 0.908 60 S CB 0.071 63.284 63.200 0.021 0.000 0.781 60 S HN 0.534 nan 8.310 nan 0.000 0.519 61 K N 2.066 122.478 120.400 0.020 0.000 2.295 61 K HA 0.196 4.515 4.320 -0.002 0.000 0.270 61 K C -0.269 176.209 176.600 -0.204 0.000 1.011 61 K CA 0.338 56.554 56.287 -0.118 0.000 0.953 61 K CB 0.494 32.907 32.500 -0.145 0.000 0.956 61 K HN 0.275 nan 8.250 nan 0.000 0.477 62 E N 1.826 121.796 120.200 -0.383 0.000 2.171 62 E HA 0.289 4.638 4.350 -0.002 0.000 0.271 62 E C -1.268 175.085 176.600 -0.412 0.000 0.916 62 E CA -0.562 55.714 56.400 -0.207 0.000 0.774 62 E CB 1.105 30.758 29.700 -0.079 0.000 1.128 62 E HN 0.327 nan 8.360 nan 0.000 0.403 63 Y N 0.599 121.046 120.300 0.245 0.000 2.576 63 Y HA 0.323 4.871 4.550 -0.003 0.000 0.346 63 Y C 0.048 176.177 175.900 0.382 0.000 1.018 63 Y CA -1.186 57.069 58.100 0.259 0.000 1.050 63 Y CB 1.101 39.663 38.460 0.171 0.000 1.280 63 Y HN 0.337 nan 8.280 nan 0.000 0.474 64 L N 4.485 125.992 121.223 0.472 0.000 2.578 64 L HA -0.027 4.312 4.340 -0.002 0.000 0.279 64 L C -1.367 175.844 176.870 0.569 0.000 1.227 64 L CA -0.840 54.239 54.840 0.399 0.000 0.900 64 L CB 0.572 42.804 42.059 0.287 0.000 1.144 64 L HN 0.528 nan 8.230 nan 0.000 0.496 65 P HA -0.102 nan 4.420 nan 0.000 0.222 65 P C 0.774 178.216 177.300 0.236 0.000 1.153 65 P CA 1.186 64.399 63.100 0.189 0.000 0.798 65 P CB 0.156 32.014 31.700 0.263 0.000 0.796 66 A N 0.019 123.055 122.820 0.359 0.000 5.695 66 A HA -0.287 4.032 4.320 -0.002 0.000 0.297 66 A C 1.836 179.653 177.584 0.387 0.000 1.947 66 A CA 1.846 54.104 52.037 0.368 0.000 0.717 66 A CB -2.333 16.880 19.000 0.356 0.000 1.252 66 A HN 0.190 nan 8.150 nan 0.000 0.378 67 S N 0.346 116.224 115.700 0.295 0.000 2.547 67 S HA 0.011 4.480 4.470 -0.002 0.000 0.235 67 S C 1.861 176.480 174.600 0.030 0.000 0.980 67 S CA 1.801 60.095 58.200 0.156 0.000 0.941 67 S CB -0.780 62.506 63.200 0.143 0.000 0.763 67 S HN 1.593 nan 8.310 nan 0.000 0.532 68 T N -0.428 114.152 114.554 0.045 0.000 2.977 68 T HA -0.018 4.330 4.350 -0.002 0.000 0.271 68 T C 0.642 175.293 174.700 -0.082 0.000 1.105 68 T CA 0.280 62.346 62.100 -0.057 0.000 1.116 68 T CB -0.557 68.171 68.868 -0.233 0.000 0.878 68 T HN 0.239 nan 8.240 nan 0.000 0.509 72 P HA -0.122 nan 4.420 nan 0.000 0.218 72 P C 1.004 178.042 177.300 -0.436 0.000 1.149 72 P CA 1.813 64.697 63.100 -0.360 0.000 0.817 72 P CB -0.232 30.976 31.700 -0.820 0.000 0.785 73 N N -0.048 118.163 118.700 -0.815 0.000 2.120 73 N HA -0.143 4.595 4.740 -0.002 0.000 0.188 73 N C 1.884 177.334 175.510 -0.100 0.000 1.024 73 N CA 1.068 53.841 53.050 -0.462 0.000 0.852 73 N CB -0.210 37.977 38.487 -0.500 0.000 1.003 73 N HN -0.010 nan 8.380 nan 0.000 0.424 74 A N 1.111 123.934 122.820 0.005 0.000 1.902 74 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 74 A C 2.076 179.662 177.584 0.003 0.000 1.181 74 A CA 0.962 53.062 52.037 0.106 0.000 0.623 74 A CB -0.610 18.482 19.000 0.154 0.000 0.818 74 A HN 0.312 nan 8.150 nan 0.000 0.443 75 I N -0.364 120.193 120.570 -0.022 0.000 2.179 75 I HA -0.270 3.899 4.170 -0.002 0.000 0.242 75 I C 2.285 178.363 176.117 -0.065 0.000 1.088 75 I CA 1.426 62.719 61.300 -0.012 0.000 1.357 75 I CB -0.373 37.638 38.000 0.018 0.000 1.051 75 I HN 0.291 nan 8.210 nan 0.000 0.409 76 I N 0.719 121.217 120.570 -0.119 0.000 2.252 76 I HA -0.178 3.991 4.170 -0.002 0.000 0.245 76 I C 2.719 178.688 176.117 -0.247 0.000 1.102 76 I CA 1.494 62.577 61.300 -0.362 0.000 1.385 76 I CB -0.903 36.896 38.000 -0.335 0.000 1.064 76 I HN 0.255 nan 8.210 nan 0.000 0.414 77 G N 1.204 109.930 108.800 -0.124 0.000 2.440 77 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 77 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 77 G C 1.712 176.578 174.900 -0.056 0.000 1.154 77 G CA 0.729 45.785 45.100 -0.073 0.000 0.767 77 G HN 0.265 nan 8.290 nan 0.000 0.552 78 L N -0.160 121.032 121.223 -0.051 0.000 2.056 78 L HA 0.002 4.341 4.340 -0.002 0.000 0.207 78 L C 2.955 179.798 176.870 -0.045 0.000 1.078 78 L CA 0.919 55.739 54.840 -0.034 0.000 0.749 78 L CB -0.288 41.758 42.059 -0.021 0.000 0.901 78 L HN 0.088 nan 8.230 nan 0.000 0.433 79 E N -0.040 120.107 120.200 -0.088 0.000 2.077 79 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 79 E C 2.186 178.768 176.600 -0.030 0.000 0.989 79 E CA 1.966 58.325 56.400 -0.069 0.000 0.800 79 E CB -0.303 29.291 29.700 -0.177 0.000 0.746 79 E HN 0.551 nan 8.360 nan 0.000 0.452 80 T N -3.222 111.291 114.554 -0.068 0.000 3.113 80 T HA 0.211 4.559 4.350 -0.002 0.000 0.256 80 T C 1.478 176.183 174.700 0.007 0.000 1.131 80 T CA 0.866 62.966 62.100 0.000 0.000 1.074 80 T CB 0.224 69.090 68.868 -0.003 0.000 0.944 80 T HN 0.247 nan 8.240 nan 0.000 0.516 81 G N 0.398 109.195 108.800 -0.006 0.000 2.179 81 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.260 81 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.260 81 G C 0.900 175.799 174.900 -0.001 0.000 0.977 81 G CA 0.243 45.342 45.100 -0.001 0.000 0.641 81 G HN 0.506 nan 8.290 nan 0.000 0.533 82 V N 0.511 120.425 119.914 0.000 0.000 2.343 82 V HA 0.040 4.159 4.120 -0.002 0.000 0.247 82 V C 1.725 177.831 176.094 0.019 0.000 1.051 82 V CA 1.989 64.296 62.300 0.011 0.000 1.036 82 V CB -0.201 31.629 31.823 0.011 0.000 0.654 82 V HN 0.509 nan 8.190 nan 0.000 0.451 83 I N 0.527 121.108 120.570 0.018 0.000 2.315 83 I HA 0.160 4.329 4.170 -0.002 0.000 0.291 83 I C 1.290 177.399 176.117 -0.015 0.000 1.006 83 I CA 0.042 61.361 61.300 0.032 0.000 1.265 83 I CB 1.276 39.323 38.000 0.079 0.000 1.387 83 I HN 0.054 nan 8.210 nan 0.000 0.475 84 K N 5.506 125.874 120.400 -0.053 0.000 2.001 84 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 84 K C 0.275 176.849 176.600 -0.043 0.000 1.048 84 K CA 1.645 57.903 56.287 -0.049 0.000 0.932 84 K CB 0.221 32.682 32.500 -0.065 0.000 0.715 84 K HN 0.911 nan 8.250 nan 0.000 0.437 85 N N -2.042 116.624 118.700 -0.058 0.000 3.405 85 N HA -0.120 4.619 4.740 -0.002 0.000 0.292 85 N C -0.342 175.112 175.510 -0.094 0.000 1.456 85 N CA -0.363 52.645 53.050 -0.070 0.000 0.861 85 N CB 0.177 38.619 38.487 -0.075 0.000 1.643 85 N HN -0.016 nan 8.380 nan 0.000 0.474 86 E N -0.527 119.563 120.200 -0.183 0.000 2.478 86 E HA -0.114 4.234 4.350 -0.002 0.000 0.198 86 E C -0.095 176.402 176.600 -0.173 0.000 1.046 86 E CA 1.194 57.482 56.400 -0.185 0.000 0.870 86 E CB -0.517 29.035 29.700 -0.247 0.000 0.818 86 E HN 0.783 nan 8.360 nan 0.000 0.527 87 H N 0.095 119.155 119.070 -0.017 0.000 2.586 87 H HA 0.168 4.723 4.556 -0.002 0.000 0.273 87 H C 0.495 175.776 175.328 -0.078 0.000 0.997 87 H CA -0.403 55.628 56.048 -0.029 0.000 1.177 87 H CB 0.561 30.309 29.762 -0.023 0.000 1.471 87 H HN 0.128 nan 8.280 nan 0.000 0.538 88 Q N 1.941 121.710 119.800 -0.053 0.000 2.330 88 Q HA 0.108 4.447 4.340 -0.002 0.000 0.279 88 Q C -0.777 175.042 176.000 -0.301 0.000 1.024 88 Q CA -0.139 55.525 55.803 -0.231 0.000 0.900 88 Q CB 0.748 29.242 28.738 -0.406 0.000 1.221 88 Q HN 0.107 nan 8.270 nan 0.000 0.396 89 V N 5.530 125.279 119.914 -0.275 0.000 2.394 89 V HA 0.264 4.382 4.120 -0.002 0.000 0.282 89 V C -0.648 175.264 176.094 -0.304 0.000 1.031 89 V CA -0.493 61.698 62.300 -0.181 0.000 0.881 89 V CB 0.795 32.594 31.823 -0.040 0.000 0.982 89 V HN 0.623 nan 8.190 nan 0.000 0.451 90 F N 4.742 124.705 119.950 0.022 0.000 2.404 90 F HA 0.391 4.917 4.527 -0.002 0.000 0.359 90 F C 0.935 176.777 175.800 0.069 0.000 1.134 90 F CA -0.602 57.409 58.000 0.019 0.000 1.160 90 F CB 0.550 39.539 39.000 -0.019 0.000 1.186 90 F HN 0.264 nan 8.300 nan 0.000 0.526 91 K N 2.714 123.224 120.400 0.183 0.000 2.322 91 K HA -0.001 4.318 4.320 -0.002 0.000 0.283 91 K C -0.554 176.203 176.600 0.261 0.000 1.042 91 K CA -0.401 55.994 56.287 0.179 0.000 0.958 91 K CB 0.892 33.447 32.500 0.093 0.000 0.984 91 K HN 0.655 nan 8.250 nan 0.000 0.473 92 W N 4.640 125.994 121.300 0.090 0.000 2.311 92 W HA 0.058 4.717 4.660 -0.002 0.000 0.310 92 W C 0.490 177.050 176.519 0.069 0.000 1.274 92 W CA -0.727 56.671 57.345 0.088 0.000 1.215 92 W CB 0.521 30.040 29.460 0.098 0.000 1.227 92 W HN 0.687 nan 8.180 nan 0.000 0.523 93 D N 2.494 122.697 120.400 -0.329 0.000 2.348 93 D HA 0.070 4.708 4.640 -0.002 0.000 0.216 93 D C 1.765 177.605 176.300 -0.767 0.000 0.970 93 D CA 1.071 54.826 54.000 -0.408 0.000 0.889 93 D CB -0.252 40.436 40.800 -0.187 0.000 0.912 93 D HN 0.751 nan 8.370 nan 0.000 0.524 94 G N -0.602 107.130 108.800 -1.781 0.000 2.213 94 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.236 94 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.236 94 G C 0.176 174.630 174.900 -0.743 0.000 0.991 94 G CA -0.011 44.053 45.100 -1.725 0.000 0.629 94 G HN 0.381 nan 8.290 nan 0.000 0.517 95 K N 1.899 122.073 120.400 -0.377 0.000 2.350 95 K HA 0.507 4.826 4.320 -0.002 0.000 0.279 95 K C -2.216 174.605 176.600 0.368 0.000 1.027 95 K CA -1.592 54.713 56.287 0.030 0.000 0.969 95 K CB 0.497 33.020 32.500 0.037 0.000 0.954 95 K HN 0.113 nan 8.250 nan 0.000 0.474 96 P HA 0.007 nan 4.420 nan 0.000 0.264 96 P C -0.631 176.848 177.300 0.298 0.000 1.183 96 P CA 0.271 63.562 63.100 0.318 0.000 0.763 96 P CB 0.627 32.434 31.700 0.180 0.000 0.807 97 R N 1.812 122.466 120.500 0.257 0.000 2.856 97 R HA 0.599 4.938 4.340 -0.002 0.000 0.258 97 R C 1.344 177.710 176.300 0.110 0.000 1.066 97 R CA -0.747 55.497 56.100 0.239 0.000 1.045 97 R CB 1.090 31.575 30.300 0.310 0.000 1.178 97 R HN 0.373 nan 8.270 nan 0.000 0.499 98 A N 1.514 124.418 122.820 0.141 0.000 2.019 98 A HA -0.017 4.302 4.320 -0.002 0.000 0.219 98 A C 0.572 177.949 177.584 -0.345 0.000 1.164 98 A CA 1.303 53.313 52.037 -0.044 0.000 0.644 98 A CB -0.071 18.974 19.000 0.075 0.000 0.805 98 A HN 0.478 nan 8.150 nan 0.000 0.449 99 M N -1.631 117.580 119.600 -0.648 0.000 2.395 99 M HA 0.248 4.727 4.480 -0.002 0.000 0.307 99 M C 0.695 176.690 176.300 -0.507 0.000 1.091 99 M CA -0.501 54.318 55.300 -0.803 0.000 0.919 99 M CB 2.204 33.850 32.600 -1.590 0.000 1.662 99 M HN 0.174 nan 8.290 nan 0.000 0.440 100 K N 1.700 121.897 120.400 -0.338 0.000 2.074 100 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 100 K C 1.325 177.780 176.600 -0.240 0.000 1.048 100 K CA 1.943 58.087 56.287 -0.239 0.000 0.926 100 K CB 0.173 32.573 32.500 -0.166 0.000 0.713 100 K HN 0.710 nan 8.250 nan 0.000 0.444 101 Q N -0.987 118.662 119.800 -0.251 0.000 2.297 101 Q HA -0.175 4.164 4.340 -0.002 0.000 0.208 101 Q C 1.205 177.243 176.000 0.062 0.000 0.981 101 Q CA 1.153 56.890 55.803 -0.110 0.000 0.876 101 Q CB 0.015 28.704 28.738 -0.081 0.000 0.921 101 Q HN 0.511 nan 8.270 nan 0.000 0.446 102 W N 0.518 121.722 121.300 -0.160 0.000 3.211 102 W HA 0.140 4.798 4.660 -0.002 0.000 0.292 102 W C 0.188 176.457 176.519 -0.418 0.000 1.268 102 W CA -0.250 56.988 57.345 -0.179 0.000 1.702 102 W CB 0.138 29.541 29.460 -0.094 0.000 1.092 102 W HN 0.044 nan 8.180 nan 0.000 0.643 103 E N 2.122 122.041 120.200 -0.467 0.000 2.110 103 E HA 0.213 4.561 4.350 -0.002 0.000 0.300 103 E C 0.341 176.222 176.600 -1.198 0.000 1.278 103 E CA 0.034 55.581 56.400 -1.422 0.000 1.365 103 E CB -0.279 28.672 29.700 -1.249 0.000 1.283 103 E HN 0.193 nan 8.360 nan 0.000 0.490 104 R N -0.442 119.721 120.500 -0.562 0.000 2.753 104 R HA 0.238 4.577 4.340 -0.002 0.000 0.272 104 R C -1.637 174.771 176.300 0.179 0.000 1.034 104 R CA -1.041 55.051 56.100 -0.013 0.000 0.869 104 R CB 0.497 30.782 30.300 -0.025 0.000 1.264 104 R HN -0.159 nan 8.270 nan 0.000 0.481 105 D N 1.294 121.837 120.400 0.237 0.000 2.414 105 D HA 0.359 4.998 4.640 -0.002 0.000 0.242 105 D C -0.284 176.120 176.300 0.174 0.000 1.129 105 D CA 0.349 54.479 54.000 0.217 0.000 0.885 105 D CB 0.810 41.713 40.800 0.171 0.000 1.198 105 D HN 0.327 nan 8.370 nan 0.000 0.437 106 L N 0.954 122.303 121.223 0.210 0.000 2.422 106 L HA 0.332 4.671 4.340 -0.002 0.000 0.264 106 L C 0.732 177.771 176.870 0.282 0.000 0.984 106 L CA -0.871 54.094 54.840 0.208 0.000 0.819 106 L CB 2.233 44.398 42.059 0.178 0.000 1.330 106 L HN 0.385 nan 8.230 nan 0.000 0.410 107 T N -1.460 113.226 114.554 0.221 0.000 2.770 107 T HA 0.211 4.560 4.350 -0.002 0.000 0.281 107 T C 0.931 175.823 174.700 0.321 0.000 0.981 107 T CA -0.552 61.691 62.100 0.239 0.000 0.955 107 T CB 0.965 69.928 68.868 0.159 0.000 1.060 107 T HN 0.469 nan 8.240 nan 0.000 0.531 108 L N 0.391 121.811 121.223 0.330 0.000 2.012 108 L HA 0.016 4.354 4.340 -0.002 0.000 0.210 108 L C 2.954 179.936 176.870 0.187 0.000 1.073 108 L CA 1.932 56.944 54.840 0.286 0.000 0.748 108 L CB -0.923 41.279 42.059 0.238 0.000 0.891 108 L HN 0.841 nan 8.230 nan 0.000 0.431 109 R N -0.768 119.820 120.500 0.147 0.000 2.091 109 R HA -0.150 4.189 4.340 -0.002 0.000 0.238 109 R C 2.179 178.547 176.300 0.112 0.000 1.136 109 R CA 1.555 57.722 56.100 0.113 0.000 0.959 109 R CB -0.858 29.494 30.300 0.086 0.000 0.856 109 R HN 0.563 nan 8.270 nan 0.000 0.437 110 G N -0.176 108.698 108.800 0.123 0.000 2.421 110 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.216 110 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.216 110 G C 1.511 176.479 174.900 0.114 0.000 1.171 110 G CA 0.784 45.952 45.100 0.115 0.000 0.775 110 G HN 0.495 nan 8.290 nan 0.000 0.543 111 A N 0.479 123.370 122.820 0.117 0.000 1.930 111 A HA 0.107 4.426 4.320 -0.002 0.000 0.217 111 A C 2.401 180.070 177.584 0.141 0.000 1.175 111 A CA 1.174 53.265 52.037 0.090 0.000 0.627 111 A CB -0.284 18.706 19.000 -0.016 0.000 0.815 111 A HN 0.392 nan 8.150 nan 0.000 0.443 112 I N -1.000 119.661 120.570 0.153 0.000 2.233 112 I HA -0.235 3.934 4.170 -0.002 0.000 0.243 112 I C 2.731 178.872 176.117 0.040 0.000 1.093 112 I CA 1.645 62.968 61.300 0.038 0.000 1.380 112 I CB -0.274 37.754 38.000 0.047 0.000 1.067 112 I HN 0.386 nan 8.210 nan 0.000 0.413 113 Q N 1.145 120.991 119.800 0.076 0.000 2.135 113 Q HA -0.167 4.171 4.340 -0.002 0.000 0.204 113 Q C 1.819 177.886 176.000 0.110 0.000 0.981 113 Q CA 2.173 58.027 55.803 0.085 0.000 0.856 113 Q CB -0.211 28.575 28.738 0.080 0.000 0.902 113 Q HN 0.520 nan 8.270 nan 0.000 0.425 114 V N -3.552 116.444 119.914 0.136 0.000 3.596 114 V HA 0.331 4.450 4.120 -0.002 0.000 0.289 114 V C 0.318 176.593 176.094 0.301 0.000 1.336 114 V CA 0.312 62.746 62.300 0.224 0.000 1.137 114 V CB -0.457 31.537 31.823 0.284 0.000 0.966 114 V HN 0.226 nan 8.190 nan 0.000 0.428 115 S N 0.945 116.728 115.700 0.138 0.000 3.628 115 S HA -0.185 4.284 4.470 -0.002 0.000 0.373 115 S C 0.720 175.239 174.600 -0.135 0.000 0.968 115 S CA 0.569 58.807 58.200 0.063 0.000 1.215 115 S CB -1.617 61.698 63.200 0.192 0.000 0.912 115 S HN 1.767 nan 8.310 nan 0.000 0.495 116 A N 1.053 123.643 122.820 -0.382 0.000 2.906 116 A HA 0.499 4.817 4.320 -0.002 0.000 0.289 116 A C 1.435 178.565 177.584 -0.756 0.000 1.675 116 A CA -0.084 51.302 52.037 -1.086 0.000 1.372 116 A CB -0.210 18.433 19.000 -0.595 0.000 1.091 116 A HN 0.574 nan 8.150 nan 0.000 0.579 117 V N 3.662 122.991 119.914 -0.977 0.000 2.250 117 V HA -0.243 3.876 4.120 -0.002 0.000 0.253 117 V C 0.073 176.064 176.094 -0.172 0.000 1.065 117 V CA 2.858 64.945 62.300 -0.356 0.000 1.039 117 V CB -1.352 30.338 31.823 -0.222 0.000 0.647 117 V HN 0.716 nan 8.190 nan 0.000 0.446 118 P HA -0.073 nan 4.420 nan 0.000 0.218 118 P C 1.863 179.126 177.300 -0.061 0.000 1.149 118 P CA 1.244 64.304 63.100 -0.066 0.000 0.817 118 P CB -0.111 31.596 31.700 0.012 0.000 0.785 119 V N -0.901 118.914 119.914 -0.165 0.000 2.343 119 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 119 V C 2.362 178.232 176.094 -0.373 0.000 1.051 119 V CA 1.829 63.945 62.300 -0.308 0.000 1.036 119 V CB -1.469 30.035 31.823 -0.531 0.000 0.654 119 V HN -0.052 nan 8.190 nan 0.000 0.451 120 F N -0.136 119.690 119.950 -0.207 0.000 2.456 120 F HA -0.052 4.474 4.527 -0.002 0.000 0.298 120 F C 2.518 178.362 175.800 0.072 0.000 1.104 120 F CA 0.964 58.884 58.000 -0.132 0.000 1.435 120 F CB -0.304 38.590 39.000 -0.177 0.000 1.078 120 F HN 0.140 nan 8.300 nan 0.000 0.546 121 Q N -0.322 119.659 119.800 0.302 0.000 2.079 121 Q HA -0.267 4.072 4.340 -0.002 0.000 0.200 121 Q C 2.129 178.232 176.000 0.171 0.000 0.974 121 Q CA 1.604 57.590 55.803 0.305 0.000 0.840 121 Q CB -0.266 28.569 28.738 0.161 0.000 0.898 121 Q HN 0.314 nan 8.270 nan 0.000 0.430 122 Q N 1.077 120.921 119.800 0.074 0.000 2.079 122 Q HA -0.130 4.209 4.340 -0.002 0.000 0.200 122 Q C 1.759 177.781 176.000 0.037 0.000 0.974 122 Q CA 1.380 57.213 55.803 0.050 0.000 0.840 122 Q CB -0.201 28.556 28.738 0.031 0.000 0.898 122 Q HN 0.394 nan 8.270 nan 0.000 0.430 123 I N 0.316 120.864 120.570 -0.037 0.000 2.118 123 I HA -0.346 3.823 4.170 -0.002 0.000 0.241 123 I C 2.264 178.411 176.117 0.050 0.000 1.070 123 I CA 1.276 62.548 61.300 -0.047 0.000 1.327 123 I CB -0.595 37.270 38.000 -0.224 0.000 1.034 123 I HN 0.335 nan 8.210 nan 0.000 0.405 124 A N 0.640 123.536 122.820 0.127 0.000 1.908 124 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 124 A C 2.399 180.107 177.584 0.207 0.000 1.181 124 A CA 1.589 53.763 52.037 0.227 0.000 0.627 124 A CB -0.615 18.631 19.000 0.410 0.000 0.818 124 A HN 0.327 nan 8.150 nan 0.000 0.445 125 R N -0.423 120.181 120.500 0.172 0.000 2.091 125 R HA -0.152 4.187 4.340 -0.002 0.000 0.238 125 R C 2.089 178.449 176.300 0.100 0.000 1.136 125 R CA 1.698 57.877 56.100 0.132 0.000 0.959 125 R CB -0.331 30.032 30.300 0.105 0.000 0.856 125 R HN 0.694 nan 8.270 nan 0.000 0.437 126 E N 0.024 120.273 120.200 0.082 0.000 2.152 126 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 126 E C 2.070 178.708 176.600 0.064 0.000 0.983 126 E CA 0.876 57.313 56.400 0.063 0.000 0.818 126 E CB 0.110 29.839 29.700 0.049 0.000 0.758 126 E HN 0.085 nan 8.360 nan 0.000 0.467 127 V N 0.617 120.576 119.914 0.074 0.000 2.295 127 V HA -0.132 3.987 4.120 -0.002 0.000 0.246 127 V C 1.211 177.359 176.094 0.089 0.000 1.049 127 V CA 1.453 63.798 62.300 0.076 0.000 1.024 127 V CB -1.101 30.770 31.823 0.080 0.000 0.648 127 V HN 0.538 nan 8.190 nan 0.000 0.447 128 G N -0.717 108.148 108.800 0.108 0.000 2.758 128 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.686 128 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.686 128 G C 0.232 175.185 174.900 0.089 0.000 1.389 128 G CA 0.154 45.312 45.100 0.096 0.000 0.845 128 G HN 0.264 nan 8.290 nan 0.000 0.572 129 E N -0.633 119.606 120.200 0.064 0.000 2.051 129 E HA -0.107 4.241 4.350 -0.002 0.000 0.192 129 E C 2.780 179.382 176.600 0.004 0.000 0.991 129 E CA 1.587 58.002 56.400 0.025 0.000 0.799 129 E CB -0.102 29.603 29.700 0.008 0.000 0.748 129 E HN 0.419 nan 8.360 nan 0.000 0.449 130 V N 1.250 121.170 119.914 0.010 0.000 2.295 130 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 130 V C 2.320 178.415 176.094 0.002 0.000 1.049 130 V CA 1.839 64.137 62.300 -0.004 0.000 1.024 130 V CB -0.465 31.357 31.823 -0.003 0.000 0.648 130 V HN 0.210 nan 8.190 nan 0.000 0.447 131 R N -0.945 119.581 120.500 0.044 0.000 2.075 131 R HA -0.139 4.200 4.340 -0.002 0.000 0.232 131 R C 2.263 178.656 176.300 0.155 0.000 1.126 131 R CA 1.729 57.890 56.100 0.101 0.000 0.963 131 R CB -0.431 29.966 30.300 0.161 0.000 0.858 131 R HN 0.402 nan 8.270 nan 0.000 0.435 132 M N 1.057 120.724 119.600 0.111 0.000 2.080 132 M HA -0.208 4.270 4.480 -0.002 0.000 0.260 132 M C 2.206 178.517 176.300 0.018 0.000 1.068 132 M CA 1.782 57.143 55.300 0.102 0.000 1.109 132 M CB -0.214 32.448 32.600 0.103 0.000 1.342 132 M HN -0.082 nan 8.290 nan 0.000 0.405 133 Q N 0.290 120.065 119.800 -0.042 0.000 2.061 133 Q HA -0.238 4.100 4.340 -0.002 0.000 0.204 133 Q C 2.076 178.025 176.000 -0.086 0.000 0.984 133 Q CA 2.437 58.194 55.803 -0.077 0.000 0.846 133 Q CB -0.375 28.316 28.738 -0.079 0.000 0.902 133 Q HN 0.618 nan 8.270 nan 0.000 0.421 134 K N -1.262 119.073 120.400 -0.109 0.000 2.032 134 K HA -0.210 4.109 4.320 -0.002 0.000 0.209 134 K C 1.811 178.213 176.600 -0.330 0.000 1.048 134 K CA 1.639 57.794 56.287 -0.220 0.000 0.927 134 K CB -0.278 32.047 32.500 -0.290 0.000 0.712 134 K HN 0.298 nan 8.250 nan 0.000 0.441 135 Y N 0.963 121.095 120.300 -0.279 0.000 2.314 135 Y HA -0.071 4.477 4.550 -0.002 0.000 0.293 135 Y C 1.990 177.481 175.900 -0.681 0.000 1.129 135 Y CA 0.879 58.622 58.100 -0.595 0.000 1.201 135 Y CB 0.018 38.069 38.460 -0.681 0.000 0.999 135 Y HN 0.016 nan 8.280 nan 0.000 0.541 136 L N -0.081 121.040 121.223 -0.170 0.000 2.141 136 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 136 L C 2.425 179.322 176.870 0.044 0.000 1.094 136 L CA 1.379 56.217 54.840 -0.002 0.000 0.763 136 L CB -0.452 41.662 42.059 0.091 0.000 0.908 136 L HN 0.181 nan 8.230 nan 0.000 0.437 137 K N 1.019 121.397 120.400 -0.036 0.000 2.025 137 K HA -0.185 4.133 4.320 -0.002 0.000 0.207 137 K C 2.111 178.717 176.600 0.011 0.000 1.049 137 K CA 1.357 57.636 56.287 -0.013 0.000 0.933 137 K CB 0.093 32.562 32.500 -0.053 0.000 0.714 137 K HN 0.148 nan 8.250 nan 0.000 0.438 138 K N -0.380 119.979 120.400 -0.069 0.000 2.103 138 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 138 K C 1.710 178.482 176.600 0.286 0.000 1.048 138 K CA 1.232 57.535 56.287 0.026 0.000 0.930 138 K CB -0.101 32.353 32.500 -0.078 0.000 0.716 138 K HN 0.141 nan 8.250 nan 0.000 0.444 139 F N 1.050 121.100 119.950 0.166 0.000 2.797 139 F HA 0.122 4.648 4.527 -0.002 0.000 0.302 139 F C 0.649 176.588 175.800 0.232 0.000 1.130 139 F CA -0.393 57.759 58.000 0.254 0.000 1.387 139 F CB -0.618 38.587 39.000 0.343 0.000 1.107 139 F HN -0.196 nan 8.300 nan 0.000 0.577 140 S N -0.088 115.804 115.700 0.319 0.000 3.631 140 S HA -0.301 4.167 4.470 -0.002 0.000 0.366 140 S C -0.153 174.560 174.600 0.188 0.000 0.993 140 S CA 0.143 58.461 58.200 0.197 0.000 1.167 140 S CB -2.450 60.836 63.200 0.142 0.000 0.909 140 S HN 0.483 nan 8.310 nan 0.000 0.478 141 Y N 2.191 122.554 120.300 0.105 0.000 2.595 141 Y HA 0.452 5.001 4.550 -0.001 0.000 0.347 141 Y C 1.149 177.072 175.900 0.037 0.000 1.025 141 Y CA 1.040 59.155 58.100 0.025 0.000 1.295 141 Y CB -0.179 38.294 38.460 0.023 0.000 1.147 141 Y HN 0.662 nan 8.280 nan 0.000 0.515 142 G N 4.694 113.363 108.800 -0.218 0.000 2.564 142 G HA2 -0.453 3.505 3.960 -0.002 0.000 0.273 142 G HA3 -0.453 3.505 3.960 -0.002 0.000 0.273 142 G C 0.697 175.601 174.900 0.006 0.000 1.242 142 G CA 0.461 45.490 45.100 -0.118 0.000 0.951 142 G HN 0.912 nan 8.290 nan 0.000 0.564 143 N N 0.970 119.690 118.700 0.033 0.000 2.521 143 N HA 0.014 4.753 4.740 -0.002 0.000 0.188 143 N C 1.182 176.719 175.510 0.044 0.000 1.146 143 N CA 1.423 54.493 53.050 0.033 0.000 0.893 143 N CB -0.136 38.366 38.487 0.025 0.000 0.975 143 N HN 1.040 nan 8.380 nan 0.000 0.451 144 Q N -1.190 118.661 119.800 0.085 0.000 2.480 144 Q HA -0.267 4.071 4.340 -0.002 0.000 0.265 144 Q C -0.982 175.013 176.000 -0.009 0.000 1.072 144 Q CA 0.848 56.691 55.803 0.067 0.000 1.018 144 Q CB -2.496 26.270 28.738 0.047 0.000 1.433 144 Q HN 0.708 nan 8.270 nan 0.000 0.513 145 N N 0.856 119.554 118.700 -0.004 0.000 2.485 145 N HA 0.399 5.138 4.740 -0.002 0.000 0.243 145 N C 0.652 176.095 175.510 -0.112 0.000 0.987 145 N CA -0.219 52.805 53.050 -0.044 0.000 0.940 145 N CB 0.520 39.006 38.487 -0.001 0.000 1.122 145 N HN 0.372 nan 8.380 nan 0.000 0.509 146 I N 1.035 121.447 120.570 -0.264 0.000 3.914 146 I HA 0.288 4.457 4.170 -0.002 0.000 0.333 146 I C 0.286 176.256 176.117 -0.244 0.000 1.449 146 I CA -0.658 60.292 61.300 -0.582 0.000 1.135 146 I CB -0.001 37.318 38.000 -1.134 0.000 1.073 146 I HN 0.239 nan 8.210 nan 0.000 0.401 147 S N 0.531 116.178 115.700 -0.090 0.000 2.593 147 S HA 0.592 5.061 4.470 -0.002 0.000 0.269 147 S C 1.207 175.824 174.600 0.029 0.000 1.334 147 S CA 0.351 58.535 58.200 -0.027 0.000 1.015 147 S CB 1.173 64.360 63.200 -0.020 0.000 0.912 147 S HN 0.954 nan 8.310 nan 0.000 0.541 148 G N 0.209 109.026 108.800 0.027 0.000 2.213 148 G HA2 0.297 4.256 3.960 -0.002 0.000 0.226 148 G HA3 0.297 4.256 3.960 -0.002 0.000 0.226 148 G C 0.586 175.508 174.900 0.037 0.000 0.992 148 G CA -0.211 44.906 45.100 0.028 0.000 0.632 148 G HN 2.331 nan 8.290 nan 0.000 0.511 149 G N -1.339 107.506 108.800 0.075 0.000 2.146 149 G HA2 0.480 4.438 3.960 -0.002 0.000 0.261 149 G HA3 0.480 4.438 3.960 -0.002 0.000 0.261 149 G C 0.214 175.232 174.900 0.197 0.000 1.745 149 G CA 0.134 45.283 45.100 0.082 0.000 0.905 149 G HN 1.083 nan 8.290 nan 0.000 0.746 150 I N 0.994 121.689 120.570 0.209 0.000 2.614 150 I HA 0.021 4.189 4.170 -0.002 0.000 0.258 150 I C 1.782 178.151 176.117 0.420 0.000 1.189 150 I CA 1.995 63.517 61.300 0.372 0.000 1.462 150 I CB 0.158 38.305 38.000 0.246 0.000 1.092 150 I HN 0.551 nan 8.210 nan 0.000 0.442 151 D N -1.219 119.276 120.400 0.157 0.000 2.424 151 D HA 0.043 4.682 4.640 -0.002 0.000 0.220 151 D C 1.167 177.162 176.300 -0.508 0.000 1.150 151 D CA 0.189 54.190 54.000 0.002 0.000 0.831 151 D CB -0.176 40.657 40.800 0.055 0.000 0.981 151 D HN 0.332 nan 8.370 nan 0.000 0.500 152 K N -0.590 119.502 120.400 -0.514 0.000 2.529 152 K HA 0.130 4.449 4.320 -0.002 0.000 0.215 152 K C 1.056 177.267 176.600 -0.650 0.000 1.286 152 K CA -0.096 55.808 56.287 -0.639 0.000 0.997 152 K CB 0.066 32.401 32.500 -0.275 0.000 1.063 152 K HN 0.100 nan 8.250 nan 0.000 0.590 153 F N 0.712 120.455 119.950 -0.344 0.000 2.216 153 F HA -0.117 4.408 4.527 -0.002 0.000 0.300 153 F C 1.776 177.493 175.800 -0.139 0.000 1.085 153 F CA 0.511 58.417 58.000 -0.156 0.000 1.326 153 F CB -0.961 38.013 39.000 -0.042 0.000 1.027 153 F HN 0.135 nan 8.300 nan 0.000 0.497 154 W N 0.507 121.392 121.300 -0.692 0.000 3.139 154 W HA 0.365 5.024 4.660 -0.002 0.000 0.260 154 W C 0.822 177.230 176.519 -0.185 0.000 1.312 154 W CA 0.096 57.163 57.345 -0.463 0.000 1.606 154 W CB -0.707 28.248 29.460 -0.841 0.000 1.118 154 W HN 0.048 nan 8.180 nan 0.000 0.675 155 L N 0.911 121.769 121.223 -0.609 0.000 2.388 155 L HA 0.214 4.553 4.340 -0.002 0.000 0.209 155 L C 2.150 178.893 176.870 -0.212 0.000 1.061 155 L CA 1.271 55.868 54.840 -0.406 0.000 0.834 155 L CB -0.193 41.495 42.059 -0.617 0.000 1.029 155 L HN 0.160 nan 8.230 nan 0.000 0.473 156 E N -0.737 119.332 120.200 -0.219 0.000 2.712 156 E HA 0.215 4.564 4.350 -0.002 0.000 0.221 156 E C 0.829 177.393 176.600 -0.060 0.000 0.943 156 E CA 0.125 56.457 56.400 -0.114 0.000 1.259 156 E CB 0.281 29.907 29.700 -0.122 0.000 1.167 156 E HN 0.132 nan 8.360 nan 0.000 0.569 157 G N 0.901 109.675 108.800 -0.044 0.000 2.714 157 G HA2 0.092 4.051 3.960 -0.002 0.000 0.197 157 G HA3 0.092 4.051 3.960 -0.002 0.000 0.197 157 G C 0.582 175.515 174.900 0.057 0.000 1.449 157 G CA -0.149 44.966 45.100 0.026 0.000 1.065 157 G HN -0.010 nan 8.290 nan 0.000 0.575 158 Q N -0.952 118.896 119.800 0.080 0.000 2.282 158 Q HA 0.208 4.546 4.340 -0.002 0.000 0.206 158 Q C 0.363 176.416 176.000 0.088 0.000 0.878 158 Q CA -0.546 55.296 55.803 0.065 0.000 0.944 158 Q CB 0.365 29.125 28.738 0.037 0.000 1.100 158 Q HN 0.260 nan 8.270 nan 0.000 0.509 159 L N 2.452 123.762 121.223 0.145 0.000 2.455 159 L HA 0.094 4.433 4.340 -0.002 0.000 0.272 159 L C -0.444 176.531 176.870 0.174 0.000 1.174 159 L CA 0.786 55.733 54.840 0.178 0.000 0.869 159 L CB 0.282 42.518 42.059 0.295 0.000 1.130 159 L HN -0.083 nan 8.230 nan 0.000 0.474 160 R N 6.170 126.758 120.500 0.148 0.000 2.651 160 R HA 0.616 4.955 4.340 -0.002 0.000 0.278 160 R C -1.389 174.973 176.300 0.104 0.000 1.010 160 R CA -0.715 55.471 56.100 0.142 0.000 0.896 160 R CB 1.930 32.271 30.300 0.068 0.000 1.211 160 R HN 0.786 nan 8.270 nan 0.000 0.456 161 I N 0.447 121.109 120.570 0.153 0.000 2.827 161 I HA 0.317 4.486 4.170 -0.002 0.000 0.298 161 I C -0.248 176.022 176.117 0.254 0.000 1.235 161 I CA -0.392 60.937 61.300 0.048 0.000 1.021 161 I CB 2.395 40.246 38.000 -0.248 0.000 1.259 161 I HN 0.816 nan 8.210 nan 0.000 0.427 162 S N 5.014 120.819 115.700 0.174 0.000 2.672 162 S HA 0.580 5.049 4.470 -0.002 0.000 0.276 162 S C 1.058 175.888 174.600 0.383 0.000 1.207 162 S CA 0.041 58.414 58.200 0.288 0.000 1.002 162 S CB 1.753 65.037 63.200 0.139 0.000 0.998 162 S HN 0.839 nan 8.310 nan 0.000 0.542 163 A N 1.198 124.280 122.820 0.437 0.000 1.908 163 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 163 A C 2.127 179.846 177.584 0.224 0.000 1.181 163 A CA 1.736 54.020 52.037 0.412 0.000 0.627 163 A CB -1.392 17.806 19.000 0.331 0.000 0.818 163 A HN 0.814 nan 8.150 nan 0.000 0.445 164 V N 0.535 120.541 119.914 0.152 0.000 2.343 164 V HA -0.303 3.816 4.120 -0.002 0.000 0.247 164 V C 2.340 178.468 176.094 0.056 0.000 1.051 164 V CA 2.305 64.658 62.300 0.089 0.000 1.036 164 V CB -1.071 30.790 31.823 0.064 0.000 0.654 164 V HN 0.790 nan 8.190 nan 0.000 0.451 165 N N -0.829 117.898 118.700 0.045 0.000 2.188 165 N HA -0.202 4.537 4.740 -0.002 0.000 0.184 165 N C 2.002 177.503 175.510 -0.016 0.000 1.018 165 N CA 0.822 53.866 53.050 -0.010 0.000 0.858 165 N CB 0.034 38.484 38.487 -0.063 0.000 0.989 165 N HN 0.469 nan 8.380 nan 0.000 0.426 166 Q N 0.404 120.203 119.800 -0.001 0.000 2.030 166 Q HA -0.147 4.192 4.340 -0.002 0.000 0.204 166 Q C 2.437 178.481 176.000 0.073 0.000 0.986 166 Q CA 1.843 57.656 55.803 0.017 0.000 0.843 166 Q CB -0.521 28.223 28.738 0.010 0.000 0.904 166 Q HN 0.510 nan 8.270 nan 0.000 0.420 167 V N -1.362 118.584 119.914 0.054 0.000 2.407 167 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 167 V C 1.850 177.849 176.094 -0.159 0.000 1.055 167 V CA 1.864 64.160 62.300 -0.007 0.000 1.049 167 V CB -0.761 31.096 31.823 0.057 0.000 0.662 167 V HN 0.218 nan 8.190 nan 0.000 0.455 168 E N 0.146 120.289 120.200 -0.094 0.000 2.051 168 E HA -0.168 4.180 4.350 -0.002 0.000 0.192 168 E C 1.929 178.443 176.600 -0.145 0.000 0.991 168 E CA 1.733 58.052 56.400 -0.135 0.000 0.799 168 E CB -0.350 29.321 29.700 -0.048 0.000 0.748 168 E HN 0.704 nan 8.360 nan 0.000 0.449 169 F N 1.460 121.303 119.950 -0.180 0.000 2.102 169 F HA -0.167 4.358 4.527 -0.002 0.000 0.298 169 F C 1.885 177.542 175.800 -0.238 0.000 1.105 169 F CA 1.306 59.209 58.000 -0.162 0.000 1.239 169 F CB -0.165 38.793 39.000 -0.070 0.000 0.991 169 F HN -0.089 nan 8.300 nan 0.000 0.474 170 L N 0.111 121.143 121.223 -0.318 0.000 2.093 170 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 170 L C 2.550 178.984 176.870 -0.726 0.000 1.085 170 L CA 1.818 56.390 54.840 -0.446 0.000 0.755 170 L CB -0.886 41.138 42.059 -0.059 0.000 0.904 170 L HN 0.266 nan 8.230 nan 0.000 0.435 171 E N 0.083 119.702 120.200 -0.969 0.000 2.077 171 E HA -0.204 4.144 4.350 -0.002 0.000 0.193 171 E C 2.201 178.433 176.600 -0.613 0.000 0.989 171 E CA 1.537 57.190 56.400 -1.244 0.000 0.800 171 E CB 0.127 29.058 29.700 -1.280 0.000 0.746 171 E HN 0.385 nan 8.360 nan 0.000 0.452 172 S N 0.895 116.285 115.700 -0.516 0.000 2.356 172 S HA -0.178 4.290 4.470 -0.002 0.000 0.223 172 S C 1.856 176.183 174.600 -0.455 0.000 1.032 172 S CA 1.116 59.078 58.200 -0.398 0.000 1.005 172 S CB -0.387 62.613 63.200 -0.334 0.000 0.867 172 S HN 0.285 nan 8.310 nan 0.000 0.449 173 L N 0.995 121.835 121.223 -0.639 0.000 1.989 173 L HA -0.129 4.210 4.340 -0.002 0.000 0.211 173 L C 2.052 178.629 176.870 -0.488 0.000 1.071 173 L CA 1.896 56.379 54.840 -0.596 0.000 0.749 173 L CB -1.112 40.522 42.059 -0.709 0.000 0.890 173 L HN 0.392 nan 8.230 nan 0.000 0.431 174 Y N -0.058 119.798 120.300 -0.740 0.000 2.151 174 Y HA -0.238 4.311 4.550 -0.002 0.000 0.284 174 Y C 2.006 177.691 175.900 -0.358 0.000 1.166 174 Y CA 2.067 59.764 58.100 -0.671 0.000 1.163 174 Y CB -0.314 37.708 38.460 -0.729 0.000 0.974 174 Y HN 0.235 nan 8.280 nan 0.000 0.511 175 L N 0.916 121.946 121.223 -0.321 0.000 2.599 175 L HA -0.044 4.295 4.340 -0.002 0.000 0.230 175 L C 0.234 176.948 176.870 -0.260 0.000 1.141 175 L CA 0.522 55.189 54.840 -0.288 0.000 0.877 175 L CB -0.533 41.441 42.059 -0.141 0.000 1.009 175 L HN 0.324 nan 8.230 nan 0.000 0.447 176 N N 0.499 119.033 118.700 -0.278 0.000 2.725 176 N HA -0.219 4.520 4.740 -0.002 0.000 0.249 176 N C 0.584 175.998 175.510 -0.160 0.000 1.103 176 N CA 0.931 53.856 53.050 -0.208 0.000 0.707 176 N CB -1.084 37.301 38.487 -0.170 0.000 1.043 176 N HN 0.481 nan 8.380 nan 0.000 0.553 177 K N -0.011 120.283 120.400 -0.177 0.000 2.358 177 K HA 0.244 4.563 4.320 -0.002 0.000 0.197 177 K C 0.887 177.427 176.600 -0.100 0.000 1.025 177 K CA -0.016 56.197 56.287 -0.124 0.000 1.104 177 K CB 0.505 32.931 32.500 -0.124 0.000 0.855 177 K HN 0.196 nan 8.250 nan 0.000 0.531 178 L N 0.767 121.898 121.223 -0.152 0.000 2.473 178 L HA 0.028 4.367 4.340 -0.002 0.000 0.268 178 L C 0.945 177.863 176.870 0.079 0.000 1.215 178 L CA -0.145 54.640 54.840 -0.092 0.000 0.823 178 L CB 0.700 42.545 42.059 -0.357 0.000 1.099 178 L HN -0.059 nan 8.230 nan 0.000 0.483 179 S N 1.243 117.114 115.700 0.285 0.000 4.120 179 S HA 0.513 4.982 4.470 -0.002 0.000 0.215 179 S C -0.217 174.601 174.600 0.364 0.000 1.347 179 S CA -0.215 58.153 58.200 0.280 0.000 0.889 179 S CB -0.916 62.434 63.200 0.250 0.000 1.585 179 S HN 0.618 nan 8.310 nan 0.000 0.447 180 A N 1.953 124.903 122.820 0.217 0.000 2.610 180 A HA 0.705 5.024 4.320 -0.002 0.000 0.291 180 A C -0.038 177.591 177.584 0.075 0.000 1.086 180 A CA -0.688 51.457 52.037 0.180 0.000 0.677 180 A CB 0.562 19.664 19.000 0.170 0.000 1.278 180 A HN 0.841 nan 8.150 nan 0.000 0.414 181 S N 0.281 116.012 115.700 0.052 0.000 2.573 181 S HA 0.168 4.636 4.470 -0.002 0.000 0.277 181 S C 0.990 175.584 174.600 -0.010 0.000 1.346 181 S CA 0.636 58.847 58.200 0.018 0.000 1.034 181 S CB 0.857 64.066 63.200 0.014 0.000 0.879 181 S HN 0.968 nan 8.310 nan 0.000 0.528 182 K N 1.311 121.697 120.400 -0.023 0.000 2.063 182 K HA -0.210 4.109 4.320 -0.002 0.000 0.208 182 K C 2.134 178.710 176.600 -0.040 0.000 1.048 182 K CA 1.817 58.076 56.287 -0.045 0.000 0.928 182 K CB -0.349 32.122 32.500 -0.049 0.000 0.713 182 K HN 0.869 nan 8.250 nan 0.000 0.442 183 E N 0.264 120.449 120.200 -0.026 0.000 2.070 183 E HA -0.248 4.101 4.350 -0.002 0.000 0.197 183 E C 1.634 178.219 176.600 -0.024 0.000 1.004 183 E CA 1.647 58.033 56.400 -0.023 0.000 0.805 183 E CB 0.006 29.696 29.700 -0.017 0.000 0.744 183 E HN 0.355 nan 8.360 nan 0.000 0.451 184 N N 0.344 119.032 118.700 -0.020 0.000 2.188 184 N HA -0.140 4.599 4.740 -0.002 0.000 0.184 184 N C 1.782 177.275 175.510 -0.029 0.000 1.018 184 N CA 1.016 54.054 53.050 -0.020 0.000 0.858 184 N CB -0.198 38.282 38.487 -0.012 0.000 0.989 184 N HN 0.334 nan 8.380 nan 0.000 0.426 185 Q N 0.378 120.150 119.800 -0.047 0.000 2.084 185 Q HA -0.010 4.329 4.340 -0.002 0.000 0.202 185 Q C 2.128 178.100 176.000 -0.046 0.000 0.978 185 Q CA 0.846 56.603 55.803 -0.076 0.000 0.844 185 Q CB -0.099 28.565 28.738 -0.124 0.000 0.898 185 Q HN 0.345 nan 8.270 nan 0.000 0.426 186 L N 0.173 121.374 121.223 -0.036 0.000 2.093 186 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 186 L C 2.263 179.144 176.870 0.018 0.000 1.085 186 L CA 0.859 55.693 54.840 -0.009 0.000 0.755 186 L CB -0.319 41.729 42.059 -0.018 0.000 0.904 186 L HN 0.255 nan 8.230 nan 0.000 0.435 187 I N -0.910 119.660 120.570 0.001 0.000 2.163 187 I HA -0.296 3.873 4.170 -0.002 0.000 0.243 187 I C 2.386 178.524 176.117 0.035 0.000 1.085 187 I CA 1.248 62.550 61.300 0.003 0.000 1.347 187 I CB -0.272 37.716 38.000 -0.020 0.000 1.044 187 I HN 0.025 nan 8.210 nan 0.000 0.408 188 V N 0.598 120.534 119.914 0.037 0.000 2.453 188 V HA -0.242 3.876 4.120 -0.002 0.000 0.247 188 V C 2.363 178.527 176.094 0.117 0.000 1.048 188 V CA 1.682 64.019 62.300 0.062 0.000 1.049 188 V CB -0.643 31.200 31.823 0.033 0.000 0.672 188 V HN 0.361 nan 8.190 nan 0.000 0.457 189 K N 0.280 120.764 120.400 0.141 0.000 2.063 189 K HA -0.264 4.055 4.320 -0.002 0.000 0.208 189 K C 2.203 178.979 176.600 0.293 0.000 1.048 189 K CA 1.995 58.440 56.287 0.263 0.000 0.928 189 K CB -0.239 32.392 32.500 0.218 0.000 0.713 189 K HN 0.624 nan 8.250 nan 0.000 0.442 190 E N 0.807 121.117 120.200 0.183 0.000 2.085 190 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 190 E C 1.809 178.468 176.600 0.098 0.000 0.994 190 E CA 1.271 57.756 56.400 0.142 0.000 0.801 190 E CB -0.101 29.649 29.700 0.083 0.000 0.743 190 E HN 0.331 nan 8.360 nan 0.000 0.453 191 A N 0.589 123.464 122.820 0.093 0.000 2.121 191 A HA -0.024 4.295 4.320 -0.002 0.000 0.218 191 A C 1.990 179.610 177.584 0.060 0.000 1.154 191 A CA 0.677 52.758 52.037 0.075 0.000 0.679 191 A CB -0.288 18.763 19.000 0.085 0.000 0.795 191 A HN 0.346 nan 8.150 nan 0.000 0.458 192 L N 0.039 121.310 121.223 0.080 0.000 2.592 192 L HA 0.088 4.426 4.340 -0.002 0.000 0.227 192 L C 0.004 176.811 176.870 -0.104 0.000 1.127 192 L CA -0.384 54.471 54.840 0.026 0.000 0.884 192 L CB 0.149 42.231 42.059 0.039 0.000 1.065 192 L HN 0.044 nan 8.230 nan 0.000 0.457 193 V N 0.732 120.531 119.914 -0.192 0.000 2.585 193 V HA -0.037 4.082 4.120 -0.002 0.000 0.296 193 V C 1.390 177.378 176.094 -0.177 0.000 1.035 193 V CA 1.143 63.199 62.300 -0.407 0.000 1.084 193 V CB 0.898 32.493 31.823 -0.379 0.000 0.953 193 V HN 0.488 nan 8.190 nan 0.000 0.483 194 T N 0.313 114.780 114.554 -0.145 0.000 2.969 194 T HA 0.281 4.630 4.350 -0.002 0.000 0.258 194 T C 0.233 174.941 174.700 0.014 0.000 0.962 194 T CA -0.077 62.017 62.100 -0.010 0.000 0.903 194 T CB 0.436 69.367 68.868 0.105 0.000 1.177 194 T HN 0.620 nan 8.240 nan 0.000 0.511 195 E N 0.289 120.485 120.200 -0.007 0.000 2.291 195 E HA 0.621 4.970 4.350 -0.002 0.000 0.276 195 E C -1.925 174.656 176.600 -0.032 0.000 0.896 195 E CA -0.822 55.590 56.400 0.021 0.000 0.774 195 E CB 2.063 31.839 29.700 0.127 0.000 1.227 195 E HN 0.377 nan 8.360 nan 0.000 0.413 196 A N 2.738 125.509 122.820 -0.083 0.000 2.343 196 A HA 0.902 5.221 4.320 -0.002 0.000 0.316 196 A C -1.061 176.392 177.584 -0.219 0.000 1.104 196 A CA -0.047 51.911 52.037 -0.132 0.000 0.768 196 A CB 1.550 20.494 19.000 -0.093 0.000 1.213 196 A HN 0.599 nan 8.150 nan 0.000 0.456 197 A N 2.971 125.576 122.820 -0.358 0.000 2.515 197 A HA 0.855 5.173 4.320 -0.002 0.000 0.296 197 A C -2.265 175.153 177.584 -0.276 0.000 1.094 197 A CA -1.525 50.263 52.037 -0.415 0.000 0.718 197 A CB 0.626 19.141 19.000 -0.809 0.000 1.307 197 A HN 0.451 nan 8.150 nan 0.000 0.408 198 P HA -0.116 nan 4.420 nan 0.000 0.216 198 P C 0.731 177.992 177.300 -0.065 0.000 1.150 198 P CA 1.317 64.361 63.100 -0.093 0.000 0.837 198 P CB 0.394 32.056 31.700 -0.062 0.000 0.786 199 E N -2.006 118.144 120.200 -0.084 0.000 2.472 199 E HA 0.078 4.427 4.350 -0.002 0.000 0.196 199 E C 0.151 176.828 176.600 0.128 0.000 1.033 199 E CA 0.199 56.616 56.400 0.029 0.000 0.886 199 E CB 0.197 29.947 29.700 0.082 0.000 0.944 199 E HN 0.446 nan 8.360 nan 0.000 0.492 200 Y N -1.842 118.479 120.300 0.035 0.000 2.581 200 Y HA 0.628 5.177 4.550 -0.001 0.000 0.337 200 Y C -1.545 174.377 175.900 0.038 0.000 1.108 200 Y CA -1.697 56.431 58.100 0.047 0.000 1.033 200 Y CB 0.773 39.258 38.460 0.041 0.000 1.318 200 Y HN -0.220 nan 8.280 nan 0.000 0.459 201 L N 2.986 124.372 121.223 0.271 0.000 2.385 201 L HA 0.837 5.176 4.340 -0.002 0.000 0.273 201 L C -1.578 175.403 176.870 0.185 0.000 0.990 201 L CA -0.843 54.088 54.840 0.151 0.000 0.821 201 L CB 2.118 44.251 42.059 0.123 0.000 1.279 201 L HN 0.689 nan 8.230 nan 0.000 0.412 202 V N 4.126 124.090 119.914 0.083 0.000 2.459 202 V HA 0.470 4.589 4.120 -0.002 0.000 0.295 202 V C -0.835 175.109 176.094 -0.250 0.000 1.029 202 V CA -0.626 61.686 62.300 0.020 0.000 0.874 202 V CB 1.429 33.336 31.823 0.139 0.000 0.985 202 V HN 0.729 nan 8.190 nan 0.000 0.438 203 H N 2.110 120.868 119.070 -0.520 0.000 2.469 203 H HA 0.808 5.363 4.556 -0.002 0.000 0.342 203 H C 0.084 175.048 175.328 -0.607 0.000 1.115 203 H CA -0.043 55.562 56.048 -0.739 0.000 1.204 203 H CB 1.828 30.583 29.762 -1.680 0.000 1.492 203 H HN 0.863 nan 8.280 nan 0.000 0.499 204 S N 1.947 117.510 115.700 -0.228 0.000 2.611 204 S HA 0.684 5.152 4.470 -0.002 0.000 0.268 204 S C -1.412 173.199 174.600 0.019 0.000 1.156 204 S CA -1.132 56.962 58.200 -0.177 0.000 0.817 204 S CB 2.478 65.629 63.200 -0.082 0.000 1.122 204 S HN 0.470 nan 8.310 nan 0.000 0.466 205 K N 1.011 121.454 120.400 0.072 0.000 2.535 205 K HA 0.621 4.940 4.320 -0.002 0.000 0.251 205 K C -0.606 176.218 176.600 0.373 0.000 0.942 205 K CA -0.032 56.366 56.287 0.184 0.000 0.798 205 K CB 1.976 34.520 32.500 0.073 0.000 1.267 205 K HN 1.026 nan 8.250 nan 0.000 0.434 206 T N -0.194 114.603 114.554 0.405 0.000 2.902 206 T HA 0.854 5.203 4.350 -0.002 0.000 0.280 206 T C 0.324 175.240 174.700 0.360 0.000 0.992 206 T CA -0.538 61.830 62.100 0.447 0.000 1.015 206 T CB 1.567 70.624 68.868 0.314 0.000 1.044 206 T HN 0.612 nan 8.240 nan 0.000 0.520 207 G N 0.036 109.112 108.800 0.459 0.000 2.718 207 G HA2 0.601 4.560 3.960 -0.002 0.000 0.295 207 G HA3 0.601 4.560 3.960 -0.002 0.000 0.295 207 G C -2.149 173.098 174.900 0.578 0.000 1.421 207 G CA -0.822 44.559 45.100 0.468 0.000 0.902 207 G HN 0.775 nan 8.290 nan 0.000 0.501 208 F N 1.549 121.682 119.950 0.305 0.000 2.722 208 F HA 0.461 4.986 4.527 -0.002 0.000 0.336 208 F C 0.836 176.759 175.800 0.205 0.000 1.216 208 F CA -0.927 57.213 58.000 0.233 0.000 1.065 208 F CB 1.844 40.947 39.000 0.171 0.000 1.325 208 F HN 0.542 nan 8.300 nan 0.000 0.524 209 S N 3.202 118.842 115.700 -0.100 0.000 2.496 209 S HA 0.597 5.066 4.470 -0.002 0.000 0.224 209 S C 0.888 175.179 174.600 -0.514 0.000 0.996 209 S CA 0.453 58.539 58.200 -0.191 0.000 0.927 209 S CB -0.440 62.762 63.200 0.002 0.000 0.774 209 S HN 2.022 nan 8.310 nan 0.000 0.524 210 G N 0.377 108.446 108.800 -1.219 0.000 2.343 210 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.562 210 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.562 210 G C 0.167 174.835 174.900 -0.388 0.000 1.269 210 G CA -0.156 44.351 45.100 -0.988 0.000 1.011 210 G HN 1.081 nan 8.290 nan 0.000 0.498 211 V N -1.135 118.741 119.914 -0.064 0.000 3.649 211 V HA 0.566 4.685 4.120 -0.002 0.000 0.275 211 V C 1.859 177.983 176.094 0.050 0.000 1.281 211 V CA 1.445 63.808 62.300 0.104 0.000 1.143 211 V CB -0.710 31.196 31.823 0.138 0.000 0.892 211 V HN 2.880 nan 8.190 nan 0.000 0.441 212 G N 1.263 110.064 108.800 0.002 0.000 2.645 212 G HA2 -0.094 3.864 3.960 -0.002 0.000 0.239 212 G HA3 -0.094 3.864 3.960 -0.002 0.000 0.239 212 G C -0.022 174.886 174.900 0.014 0.000 1.331 212 G CA 0.485 45.592 45.100 0.010 0.000 0.890 212 G HN 1.564 nan 8.290 nan 0.000 0.572 213 T N -2.603 111.962 114.554 0.018 0.000 2.858 213 T HA 0.693 5.042 4.350 -0.002 0.000 0.285 213 T C -0.040 174.672 174.700 0.020 0.000 1.052 213 T CA -0.031 62.078 62.100 0.016 0.000 1.009 213 T CB 1.790 70.664 68.868 0.011 0.000 1.241 213 T HN 0.825 nan 8.240 nan 0.000 0.542 214 E N 1.021 121.231 120.200 0.017 0.000 2.652 214 E HA 0.156 4.505 4.350 -0.002 0.000 0.255 214 E C 0.227 176.838 176.600 0.018 0.000 0.952 214 E CA 0.485 56.895 56.400 0.017 0.000 0.947 214 E CB 0.065 29.773 29.700 0.014 0.000 0.912 214 E HN 0.745 nan 8.360 nan 0.000 0.489 215 S N 2.057 117.769 115.700 0.021 0.000 3.146 215 S HA -0.247 4.222 4.470 -0.002 0.000 0.285 215 S C -0.357 174.259 174.600 0.027 0.000 1.293 215 S CA 1.419 59.632 58.200 0.022 0.000 1.137 215 S CB -0.897 62.313 63.200 0.018 0.000 1.357 215 S HN 0.654 nan 8.310 nan 0.000 0.678 216 N N 0.999 119.717 118.700 0.029 0.000 2.750 216 N HA 0.311 5.049 4.740 -0.002 0.000 0.253 216 N C -2.832 172.703 175.510 0.042 0.000 1.408 216 N CA -1.071 52.001 53.050 0.036 0.000 0.780 216 N CB 1.257 39.762 38.487 0.029 0.000 1.191 216 N HN 0.190 nan 8.380 nan 0.000 0.511 217 P HA 0.123 nan 4.420 nan 0.000 0.270 217 P C 0.693 178.029 177.300 0.059 0.000 1.223 217 P CA -0.033 63.099 63.100 0.053 0.000 0.785 217 P CB 0.746 32.476 31.700 0.049 0.000 0.923 218 G N 0.190 109.028 108.800 0.064 0.000 2.611 218 G HA2 0.397 4.356 3.960 -0.002 0.000 0.273 218 G HA3 0.397 4.356 3.960 -0.002 0.000 0.273 218 G C -0.836 174.105 174.900 0.069 0.000 1.305 218 G CA -0.362 44.774 45.100 0.060 0.000 1.010 218 G HN 0.503 nan 8.290 nan 0.000 0.509 219 V N -0.857 119.104 119.914 0.078 0.000 2.735 219 V HA 0.788 4.907 4.120 -0.002 0.000 0.310 219 V C -0.266 175.917 176.094 0.147 0.000 1.061 219 V CA -0.252 62.034 62.300 -0.024 0.000 0.913 219 V CB 1.672 33.404 31.823 -0.153 0.000 1.005 219 V HN 1.305 nan 8.190 nan 0.000 0.428 220 A N 5.308 128.170 122.820 0.071 0.000 2.365 220 A HA 0.903 5.222 4.320 -0.002 0.000 0.318 220 A C -1.675 176.014 177.584 0.176 0.000 1.091 220 A CA -0.564 51.631 52.037 0.264 0.000 0.763 220 A CB 1.113 20.261 19.000 0.248 0.000 1.248 220 A HN 0.886 nan 8.150 nan 0.000 0.442 221 W N 0.062 121.570 121.300 0.347 0.000 2.864 221 W HA 0.664 5.323 4.660 -0.002 0.000 0.343 221 W C -1.032 175.826 176.519 0.566 0.000 1.109 221 W CA -0.002 57.596 57.345 0.422 0.000 1.192 221 W CB 1.831 31.493 29.460 0.337 0.000 1.426 221 W HN 0.714 nan 8.180 nan 0.000 0.529 222 W N 4.044 125.793 121.300 0.748 0.000 2.884 222 W HA 0.591 5.250 4.660 -0.002 0.000 0.336 222 W C -1.559 175.355 176.519 0.658 0.000 1.038 222 W CA -1.491 56.197 57.345 0.571 0.000 1.247 222 W CB 0.923 30.633 29.460 0.416 0.000 1.351 222 W HN 0.299 nan 8.180 nan 0.000 0.446 223 V N 4.277 124.300 119.914 0.183 0.000 3.001 223 V HA 1.095 5.214 4.120 -0.002 0.000 0.314 223 V C -0.087 175.538 176.094 -0.781 0.000 1.099 223 V CA -0.119 62.066 62.300 -0.191 0.000 0.989 223 V CB 1.280 33.106 31.823 0.006 0.000 1.040 223 V HN 1.237 nan 8.190 nan 0.000 0.434 224 G N 1.578 109.608 108.800 -1.283 0.000 2.367 224 G HA2 0.494 4.453 3.960 -0.002 0.000 0.272 224 G HA3 0.494 4.453 3.960 -0.002 0.000 0.272 224 G C -1.841 172.666 174.900 -0.654 0.000 1.271 224 G CA -0.079 44.452 45.100 -0.949 0.000 0.893 224 G HN 2.200 nan 8.290 nan 0.000 0.485 225 W N -1.048 120.027 121.300 -0.375 0.000 3.137 225 W HA 0.765 5.423 4.660 -0.002 0.000 0.324 225 W C -1.456 175.116 176.519 0.089 0.000 1.253 225 W CA -1.395 55.855 57.345 -0.159 0.000 1.183 225 W CB 1.409 30.661 29.460 -0.347 0.000 1.424 225 W HN 0.527 nan 8.180 nan 0.000 0.566 226 V N 2.111 122.181 119.914 0.260 0.000 2.540 226 V HA 0.377 4.496 4.120 -0.002 0.000 0.302 226 V C -0.655 175.576 176.094 0.228 0.000 1.035 226 V CA -0.968 61.460 62.300 0.214 0.000 0.873 226 V CB 1.492 33.401 31.823 0.143 0.000 0.992 226 V HN 0.620 nan 8.190 nan 0.000 0.428 227 E N 3.674 124.026 120.200 0.252 0.000 2.134 227 E HA 0.579 4.928 4.350 -0.002 0.000 0.278 227 E C -0.631 176.114 176.600 0.242 0.000 0.959 227 E CA -0.508 56.026 56.400 0.224 0.000 0.783 227 E CB 1.885 31.754 29.700 0.282 0.000 1.095 227 E HN 0.500 nan 8.360 nan 0.000 0.399 228 K N 3.736 124.270 120.400 0.224 0.000 2.513 228 K HA 0.137 4.456 4.320 -0.002 0.000 0.251 228 K C -0.366 176.338 176.600 0.173 0.000 0.939 228 K CA -0.430 55.994 56.287 0.229 0.000 0.793 228 K CB 0.962 33.608 32.500 0.243 0.000 1.241 228 K HN 0.484 nan 8.250 nan 0.000 0.431 229 E N -0.068 120.216 120.200 0.140 0.000 3.304 229 E HA -0.278 4.070 4.350 -0.002 0.000 0.365 229 E C 0.382 177.034 176.600 0.086 0.000 1.512 229 E CA 2.332 58.794 56.400 0.102 0.000 1.642 229 E CB -1.219 28.538 29.700 0.096 0.000 1.738 229 E HN 0.851 nan 8.360 nan 0.000 0.483 230 T N -0.967 113.625 114.554 0.063 0.000 3.176 230 T HA 0.384 4.733 4.350 -0.002 0.000 0.263 230 T C 0.232 174.937 174.700 0.009 0.000 1.021 230 T CA 0.277 62.405 62.100 0.046 0.000 0.905 230 T CB 0.451 69.342 68.868 0.038 0.000 1.057 230 T HN 0.188 nan 8.240 nan 0.000 0.558 231 E N 1.778 121.970 120.200 -0.014 0.000 2.227 231 E HA 0.587 4.936 4.350 -0.002 0.000 0.268 231 E C -0.682 175.773 176.600 -0.241 0.000 0.990 231 E CA -0.927 55.373 56.400 -0.166 0.000 0.856 231 E CB 1.869 31.439 29.700 -0.216 0.000 1.159 231 E HN 0.324 nan 8.360 nan 0.000 0.401 232 V N 0.423 120.040 119.914 -0.494 0.000 2.760 232 V HA 0.615 4.734 4.120 -0.002 0.000 0.309 232 V C -1.396 174.169 176.094 -0.882 0.000 1.077 232 V CA -0.861 61.077 62.300 -0.604 0.000 0.910 232 V CB 1.209 32.547 31.823 -0.809 0.000 1.008 232 V HN 0.592 nan 8.190 nan 0.000 0.424 233 Y N 3.700 123.729 120.300 -0.451 0.000 2.328 233 Y HA 0.764 5.312 4.550 -0.003 0.000 0.336 233 Y C -0.434 175.223 175.900 -0.405 0.000 0.960 233 Y CA -0.787 57.130 58.100 -0.305 0.000 1.134 233 Y CB 1.813 40.236 38.460 -0.061 0.000 1.166 233 Y HN 0.644 nan 8.280 nan 0.000 0.464 234 F N 4.701 124.748 119.950 0.161 0.000 2.404 234 F HA 0.550 5.076 4.527 -0.003 0.000 0.339 234 F C -0.264 175.634 175.800 0.163 0.000 1.105 234 F CA -1.184 56.877 58.000 0.102 0.000 1.087 234 F CB 0.760 39.734 39.000 -0.044 0.000 1.143 234 F HN 0.326 nan 8.300 nan 0.000 0.491 235 F N 0.604 120.671 119.950 0.195 0.000 2.588 235 F HA 0.942 5.467 4.527 -0.003 0.000 0.310 235 F C -1.271 174.612 175.800 0.138 0.000 1.082 235 F CA -1.688 56.338 58.000 0.042 0.000 0.929 235 F CB 1.468 40.488 39.000 0.033 0.000 1.254 235 F HN 0.590 nan 8.300 nan 0.000 0.455 236 A N 3.060 126.087 122.820 0.345 0.000 2.437 236 A HA 0.718 5.037 4.320 -0.002 0.000 0.293 236 A C -2.357 175.654 177.584 0.712 0.000 1.038 236 A CA -0.485 51.847 52.037 0.493 0.000 0.708 236 A CB 0.956 20.195 19.000 0.399 0.000 1.251 236 A HN 0.969 nan 8.150 nan 0.000 0.409 237 F N 3.454 123.844 119.950 0.733 0.000 2.507 237 F HA 0.694 5.220 4.527 -0.002 0.000 0.325 237 F C -0.350 175.670 175.800 0.367 0.000 1.116 237 F CA -0.496 57.890 58.000 0.644 0.000 0.930 237 F CB 1.816 41.213 39.000 0.662 0.000 1.146 237 F HN 0.766 nan 8.300 nan 0.000 0.447 238 N N 5.434 123.719 118.700 -0.691 0.000 2.357 238 N HA 0.732 5.471 4.740 -0.002 0.000 0.284 238 N C -1.568 173.323 175.510 -1.032 0.000 1.236 238 N CA -0.914 51.575 53.050 -0.935 0.000 0.774 238 N CB 2.019 39.595 38.487 -1.519 0.000 1.534 238 N HN 0.727 nan 8.380 nan 0.000 0.478 239 M N -1.617 117.594 119.600 -0.648 0.000 2.520 239 M HA 0.574 5.053 4.480 -0.002 0.000 0.280 239 M C -1.931 174.210 176.300 -0.264 0.000 1.232 239 M CA -0.891 54.199 55.300 -0.351 0.000 0.892 239 M CB 2.052 34.641 32.600 -0.019 0.000 1.728 239 M HN 0.187 nan 8.290 nan 0.000 0.475 240 D N 2.396 122.695 120.400 -0.168 0.000 2.382 240 D HA 0.567 5.206 4.640 -0.002 0.000 0.245 240 D C -0.989 175.317 176.300 0.010 0.000 1.120 240 D CA 0.308 54.262 54.000 -0.077 0.000 0.890 240 D CB 1.813 42.593 40.800 -0.032 0.000 1.201 240 D HN 0.696 nan 8.370 nan 0.000 0.433 241 I N 1.020 121.626 120.570 0.060 0.000 2.607 241 I HA 0.141 4.310 4.170 -0.002 0.000 0.290 241 I C -1.150 175.048 176.117 0.135 0.000 1.129 241 I CA -0.553 60.814 61.300 0.112 0.000 1.042 241 I CB 1.818 39.922 38.000 0.174 0.000 1.242 241 I HN 0.202 nan 8.210 nan 0.000 0.421 242 D N 4.044 124.506 120.400 0.103 0.000 2.582 242 D HA 0.208 4.846 4.640 -0.002 0.000 0.246 242 D C -0.629 175.726 176.300 0.091 0.000 1.334 242 D CA -0.088 53.970 54.000 0.098 0.000 0.805 242 D CB 0.130 40.968 40.800 0.063 0.000 1.087 242 D HN 0.331 nan 8.370 nan 0.000 0.499 243 N N 0.636 119.390 118.700 0.090 0.000 2.572 243 N HA 0.090 4.829 4.740 -0.002 0.000 0.287 243 N C 0.130 175.654 175.510 0.023 0.000 1.136 243 N CA -0.251 52.831 53.050 0.054 0.000 0.900 243 N CB 1.847 40.348 38.487 0.023 0.000 1.484 243 N HN -0.072 nan 8.380 nan 0.000 0.526 244 E N 0.810 121.030 120.200 0.033 0.000 2.219 244 E HA -0.183 4.166 4.350 -0.002 0.000 0.198 244 E C 1.143 177.668 176.600 -0.125 0.000 0.998 244 E CA 1.528 57.887 56.400 -0.068 0.000 0.818 244 E CB 0.257 29.962 29.700 0.009 0.000 0.741 244 E HN 0.732 nan 8.360 nan 0.000 0.477 245 S N 0.448 116.105 115.700 -0.071 0.000 2.442 245 S HA -0.093 4.376 4.470 -0.002 0.000 0.236 245 S C 1.548 176.090 174.600 -0.097 0.000 1.007 245 S CA 0.678 58.831 58.200 -0.078 0.000 0.965 245 S CB 0.027 63.197 63.200 -0.050 0.000 0.773 245 S HN 0.075 nan 8.310 nan 0.000 0.504 246 K N 0.575 120.918 120.400 -0.095 0.000 2.459 246 K HA 0.267 4.585 4.320 -0.002 0.000 0.193 246 K C 1.603 178.120 176.600 -0.138 0.000 1.030 246 K CA -0.015 56.217 56.287 -0.092 0.000 1.026 246 K CB -0.517 31.955 32.500 -0.046 0.000 0.809 246 K HN 0.328 nan 8.250 nan 0.000 0.504 247 L N 2.221 123.317 121.223 -0.211 0.000 2.043 247 L HA -0.122 4.217 4.340 -0.002 0.000 0.212 247 L C -1.083 175.654 176.870 -0.222 0.000 1.075 247 L CA 1.888 56.560 54.840 -0.280 0.000 0.752 247 L CB -1.197 40.603 42.059 -0.431 0.000 0.891 247 L HN 0.053 nan 8.230 nan 0.000 0.432 248 P HA -0.146 nan 4.420 nan 0.000 0.223 248 P C 1.917 179.051 177.300 -0.276 0.000 1.144 248 P CA 1.136 64.094 63.100 -0.237 0.000 0.783 248 P CB -0.066 31.512 31.700 -0.203 0.000 0.771 249 L N -0.263 120.822 121.223 -0.230 0.000 2.265 249 L HA -0.137 4.202 4.340 -0.002 0.000 0.215 249 L C 2.701 179.337 176.870 -0.390 0.000 1.117 249 L CA 1.141 55.822 54.840 -0.264 0.000 0.782 249 L CB -0.762 41.207 42.059 -0.150 0.000 0.914 249 L HN 0.072 nan 8.230 nan 0.000 0.441 250 R N 0.670 121.002 120.500 -0.279 0.000 2.152 250 R HA -0.166 4.173 4.340 -0.002 0.000 0.232 250 R C 1.738 177.686 176.300 -0.586 0.000 1.117 250 R CA 1.301 57.233 56.100 -0.280 0.000 0.981 250 R CB -0.228 30.121 30.300 0.082 0.000 0.870 250 R HN 0.344 nan 8.270 nan 0.000 0.451 251 K N 0.681 120.680 120.400 -0.668 0.000 2.244 251 K HA 0.052 4.371 4.320 -0.002 0.000 0.200 251 K C 2.294 178.443 176.600 -0.751 0.000 1.052 251 K CA 0.925 56.615 56.287 -0.994 0.000 0.980 251 K CB 0.343 32.157 32.500 -1.145 0.000 0.838 251 K HN 0.266 nan 8.250 nan 0.000 0.481 252 S N 1.354 116.706 115.700 -0.580 0.000 2.387 252 S HA -0.071 4.397 4.470 -0.002 0.000 0.226 252 S C 2.072 176.360 174.600 -0.519 0.000 1.026 252 S CA 0.680 58.598 58.200 -0.471 0.000 0.972 252 S CB -0.459 62.530 63.200 -0.352 0.000 0.814 252 S HN 0.133 nan 8.310 nan 0.000 0.477 253 I N 2.703 122.886 120.570 -0.645 0.000 2.163 253 I HA -0.052 4.117 4.170 -0.002 0.000 0.240 253 I C -0.643 174.973 176.117 -0.834 0.000 1.081 253 I CA 1.015 61.880 61.300 -0.725 0.000 1.353 253 I CB -1.252 36.252 38.000 -0.826 0.000 1.054 253 I HN 0.269 nan 8.210 nan 0.000 0.407 254 P HA -0.110 nan 4.420 nan 0.000 0.218 254 P C 1.598 178.454 177.300 -0.739 0.000 1.149 254 P CA 1.546 63.971 63.100 -1.125 0.000 0.817 254 P CB -0.270 30.954 31.700 -0.792 0.000 0.785 255 T N 0.177 114.440 114.554 -0.486 0.000 2.746 255 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 255 T C 1.759 176.235 174.700 -0.373 0.000 1.039 255 T CA 1.396 63.285 62.100 -0.352 0.000 1.142 255 T CB -0.439 68.242 68.868 -0.311 0.000 0.866 255 T HN 0.250 nan 8.240 nan 0.000 0.444 256 K N 0.516 120.675 120.400 -0.401 0.000 2.057 256 K HA 0.007 4.325 4.320 -0.002 0.000 0.207 256 K C 2.230 178.611 176.600 -0.365 0.000 1.049 256 K CA 1.162 57.248 56.287 -0.336 0.000 0.931 256 K CB -0.336 31.977 32.500 -0.313 0.000 0.714 256 K HN 0.339 nan 8.250 nan 0.000 0.440 257 I N 0.891 121.146 120.570 -0.525 0.000 2.179 257 I HA -0.311 3.858 4.170 -0.002 0.000 0.242 257 I C 2.446 178.292 176.117 -0.451 0.000 1.088 257 I CA 1.414 62.349 61.300 -0.607 0.000 1.357 257 I CB -0.236 37.161 38.000 -1.005 0.000 1.051 257 I HN 0.190 nan 8.210 nan 0.000 0.409 258 M N -0.160 119.181 119.600 -0.431 0.000 2.229 258 M HA -0.181 4.298 4.480 -0.002 0.000 0.264 258 M C 2.107 178.237 176.300 -0.283 0.000 1.063 258 M CA 1.617 56.723 55.300 -0.324 0.000 1.114 258 M CB -0.424 31.967 32.600 -0.349 0.000 1.387 258 M HN 0.201 nan 8.290 nan 0.000 0.420 259 E N 0.278 120.318 120.200 -0.266 0.000 2.077 259 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 259 E C 2.119 178.630 176.600 -0.148 0.000 0.989 259 E CA 1.760 58.039 56.400 -0.201 0.000 0.800 259 E CB -0.078 29.514 29.700 -0.181 0.000 0.746 259 E HN 0.526 nan 8.360 nan 0.000 0.452 260 S N 0.911 116.525 115.700 -0.143 0.000 2.423 260 S HA -0.125 4.344 4.470 -0.002 0.000 0.231 260 S C 1.643 176.225 174.600 -0.029 0.000 1.014 260 S CA 0.803 58.960 58.200 -0.072 0.000 0.965 260 S CB -0.034 63.134 63.200 -0.053 0.000 0.785 260 S HN 0.121 nan 8.310 nan 0.000 0.495 261 E N 0.932 121.097 120.200 -0.058 0.000 2.481 261 E HA 0.168 4.517 4.350 -0.002 0.000 0.195 261 E C 1.472 178.028 176.600 -0.073 0.000 1.047 261 E CA 0.611 56.999 56.400 -0.020 0.000 0.867 261 E CB -0.286 29.403 29.700 -0.020 0.000 0.858 261 E HN 0.763 nan 8.360 nan 0.000 0.513 262 G N 1.355 110.093 108.800 -0.104 0.000 2.143 262 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.249 262 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.249 262 G C 0.993 175.802 174.900 -0.151 0.000 0.981 262 G CA 0.530 45.573 45.100 -0.095 0.000 0.665 262 G HN 0.347 nan 8.290 nan 0.000 0.528 263 I N 0.397 120.809 120.570 -0.264 0.000 2.400 263 I HA 0.259 4.428 4.170 -0.002 0.000 0.248 263 I C 1.682 177.533 176.117 -0.443 0.000 1.109 263 I CA 1.326 62.399 61.300 -0.378 0.000 1.425 263 I CB -0.083 37.550 38.000 -0.612 0.000 1.094 263 I HN 0.520 nan 8.210 nan 0.000 0.425 264 I N -2.116 118.157 120.570 -0.494 0.000 3.206 264 I HA 0.854 5.022 4.170 -0.002 0.000 0.313 264 I C 0.156 176.067 176.117 -0.342 0.000 1.103 264 I CA -0.740 60.092 61.300 -0.780 0.000 0.985 264 I CB 1.676 39.175 38.000 -0.835 0.000 1.240 264 I HN 0.172 nan 8.210 nan 0.000 0.464 265 G N 0.000 108.709 108.800 -0.151 0.000 5.446 265 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 265 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 265 G CA 0.000 45.106 45.100 0.011 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925