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 3flf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.101 176.117 -0.027 0.000 1.063 1 I CA 0.000 61.246 61.300 -0.089 0.000 1.566 1 I CB 0.000 37.788 38.000 -0.353 0.000 1.214 2 T N 4.125 118.656 114.554 -0.039 0.000 2.794 2 T HA 0.774 5.130 4.350 0.010 0.000 0.296 2 T C 0.177 174.868 174.700 -0.016 0.000 0.949 2 T CA 0.373 62.466 62.100 -0.012 0.000 1.101 2 T CB 0.844 69.706 68.868 -0.010 0.000 0.905 2 T HN 0.948 nan 8.240 nan 0.000 0.516 3 G N 1.454 110.261 108.800 0.011 0.000 2.428 3 G HA2 0.508 4.474 3.960 0.010 0.000 0.305 3 G HA3 0.508 4.474 3.960 0.010 0.000 0.305 3 G C -1.181 173.756 174.900 0.061 0.000 1.260 3 G CA -0.551 44.563 45.100 0.023 0.000 0.853 3 G HN 0.665 nan 8.290 nan 0.000 0.480 4 T N 0.075 114.694 114.554 0.107 0.000 2.855 4 T HA 0.610 4.966 4.350 0.010 0.000 0.281 4 T C 0.234 175.018 174.700 0.140 0.000 1.007 4 T CA -0.130 62.039 62.100 0.116 0.000 1.009 4 T CB 0.928 69.874 68.868 0.130 0.000 0.983 4 T HN 0.597 nan 8.240 nan 0.000 0.455 5 S N 3.230 118.990 115.700 0.100 0.000 2.533 5 S HA 0.478 4.954 4.470 0.010 0.000 0.282 5 S C 0.466 175.140 174.600 0.123 0.000 1.304 5 S CA -0.542 57.717 58.200 0.098 0.000 1.063 5 S CB 0.503 63.734 63.200 0.052 0.000 0.881 5 S HN 0.913 nan 8.310 nan 0.000 0.493 6 T N -0.863 113.784 114.554 0.156 0.000 2.831 6 T HA 0.723 5.079 4.350 0.010 0.000 0.287 6 T C -0.829 173.943 174.700 0.121 0.000 1.070 6 T CA -0.838 61.362 62.100 0.166 0.000 1.010 6 T CB 1.020 70.068 68.868 0.299 0.000 1.264 6 T HN 0.266 nan 8.240 nan 0.000 0.532 7 V N 0.766 120.734 119.914 0.089 0.000 2.483 7 V HA 0.741 4.867 4.120 0.010 0.000 0.297 7 V C 0.706 176.823 176.094 0.038 0.000 1.027 7 V CA -0.521 61.813 62.300 0.057 0.000 0.855 7 V CB 1.201 33.047 31.823 0.037 0.000 0.995 7 V HN 1.284 nan 8.190 nan 0.000 0.424 8 G N 2.345 111.174 108.800 0.048 0.000 2.511 8 G HA2 0.687 4.653 3.960 0.010 0.000 0.316 8 G HA3 0.687 4.653 3.960 0.010 0.000 0.316 8 G C -1.169 173.748 174.900 0.029 0.000 1.210 8 G CA -0.658 44.485 45.100 0.072 0.000 0.969 8 G HN 0.723 nan 8.290 nan 0.000 0.492 9 V N -0.656 119.288 119.914 0.049 0.000 2.925 9 V HA 0.957 5.083 4.120 0.010 0.000 0.311 9 V C 0.238 176.142 176.094 -0.316 0.000 1.104 9 V CA 0.616 62.882 62.300 -0.057 0.000 0.954 9 V CB 1.776 33.639 31.823 0.068 0.000 1.022 9 V HN 1.538 nan 8.190 nan 0.000 0.427 10 G N 4.905 113.353 108.800 -0.586 0.000 2.664 10 G HA2 0.587 4.553 3.960 0.010 0.000 0.303 10 G HA3 0.587 4.553 3.960 0.010 0.000 0.303 10 G C -1.580 172.874 174.900 -0.744 0.000 1.243 10 G CA -0.853 43.557 45.100 -1.151 0.000 0.826 10 G HN 0.715 nan 8.290 nan 0.000 0.498 11 R N -0.542 119.665 120.500 -0.488 0.000 2.575 11 R HA 0.566 4.912 4.340 0.010 0.000 0.293 11 R C 0.328 176.525 176.300 -0.172 0.000 0.983 11 R CA -0.310 55.684 56.100 -0.177 0.000 0.887 11 R CB 2.062 32.398 30.300 0.059 0.000 1.184 11 R HN 0.781 nan 8.270 nan 0.000 0.445 12 G N 0.452 109.147 108.800 -0.175 0.000 2.508 12 G HA2 0.163 4.129 3.960 0.010 0.000 0.278 12 G HA3 0.163 4.129 3.960 0.010 0.000 0.278 12 G C 0.937 175.790 174.900 -0.078 0.000 1.389 12 G CA -0.540 44.456 45.100 -0.173 0.000 1.050 12 G HN 0.335 nan 8.290 nan 0.000 0.522 13 V N -0.073 119.808 119.914 -0.055 0.000 2.490 13 V HA -0.083 4.043 4.120 0.010 0.000 0.250 13 V C 2.396 178.502 176.094 0.021 0.000 1.061 13 V CA 1.267 63.564 62.300 -0.005 0.000 1.064 13 V CB -0.503 31.326 31.823 0.009 0.000 0.670 13 V HN 0.427 nan 8.190 nan 0.000 0.461 14 L N 0.055 121.290 121.223 0.019 0.000 2.611 14 L HA 0.334 4.680 4.340 0.010 0.000 0.229 14 L C 1.679 178.560 176.870 0.018 0.000 1.137 14 L CA 0.810 55.666 54.840 0.026 0.000 0.901 14 L CB -0.364 41.713 42.059 0.031 0.000 1.098 14 L HN 0.542 nan 8.230 nan 0.000 0.456 15 G N 0.628 109.436 108.800 0.014 0.000 2.176 15 G HA2 -0.245 3.721 3.960 0.010 0.000 0.253 15 G HA3 -0.245 3.721 3.960 0.010 0.000 0.253 15 G C -0.049 174.860 174.900 0.014 0.000 0.979 15 G CA 0.203 45.318 45.100 0.024 0.000 0.641 15 G HN 0.531 nan 8.290 nan 0.000 0.530 16 D N 0.489 120.878 120.400 -0.019 0.000 2.351 16 D HA 0.401 5.047 4.640 0.010 0.000 0.251 16 D C 0.339 176.593 176.300 -0.076 0.000 1.137 16 D CA -0.270 53.704 54.000 -0.043 0.000 0.879 16 D CB 1.060 41.821 40.800 -0.065 0.000 1.181 16 D HN 0.496 nan 8.370 nan 0.000 0.448 17 Q N 1.343 121.120 119.800 -0.039 0.000 2.288 17 Q HA 0.267 4.613 4.340 0.010 0.000 0.254 17 Q C -0.611 175.304 176.000 -0.142 0.000 0.932 17 Q CA -0.490 55.294 55.803 -0.032 0.000 0.902 17 Q CB 0.645 29.438 28.738 0.091 0.000 1.203 17 Q HN 0.601 nan 8.270 nan 0.000 0.415 18 K N 2.034 122.303 120.400 -0.218 0.000 2.551 18 K HA 0.429 4.755 4.320 0.010 0.000 0.269 18 K C -1.199 175.286 176.600 -0.192 0.000 0.949 18 K CA -1.064 55.051 56.287 -0.287 0.000 0.849 18 K CB 0.875 32.979 32.500 -0.660 0.000 1.411 18 K HN 0.393 nan 8.250 nan 0.000 0.432 19 N N 1.520 120.171 118.700 -0.081 0.000 2.530 19 N HA 0.389 5.135 4.740 0.010 0.000 0.273 19 N C -0.382 175.148 175.510 0.035 0.000 1.173 19 N CA -0.246 52.798 53.050 -0.012 0.000 0.967 19 N CB 0.503 39.012 38.487 0.037 0.000 1.109 19 N HN 0.586 nan 8.380 nan 0.000 0.453 20 I N -1.452 119.112 120.570 -0.010 0.000 2.647 20 I HA 0.443 4.619 4.170 0.010 0.000 0.295 20 I C -0.491 175.639 176.117 0.021 0.000 1.078 20 I CA -1.077 60.231 61.300 0.013 0.000 1.048 20 I CB 1.827 39.757 38.000 -0.117 0.000 1.239 20 I HN 0.080 nan 8.210 nan 0.000 0.421 21 N N 4.378 123.110 118.700 0.054 0.000 2.411 21 N HA 0.296 5.042 4.740 0.010 0.000 0.259 21 N C -0.223 175.369 175.510 0.136 0.000 1.103 21 N CA 0.014 53.099 53.050 0.059 0.000 0.954 21 N CB 1.399 39.875 38.487 -0.017 0.000 1.085 21 N HN 0.908 nan 8.380 nan 0.000 0.485 22 T N -1.155 113.471 114.554 0.119 0.000 2.883 22 T HA 0.585 4.941 4.350 0.010 0.000 0.284 22 T C -0.007 174.814 174.700 0.202 0.000 1.041 22 T CA -0.684 61.513 62.100 0.161 0.000 1.007 22 T CB 1.733 70.750 68.868 0.248 0.000 1.220 22 T HN 0.164 nan 8.240 nan 0.000 0.552 23 T N 1.164 115.877 114.554 0.266 0.000 2.881 23 T HA 0.487 4.843 4.350 0.010 0.000 0.290 23 T C -1.957 172.937 174.700 0.324 0.000 1.000 23 T CA -0.462 61.786 62.100 0.247 0.000 0.978 23 T CB 0.992 69.954 68.868 0.157 0.000 0.997 23 T HN 0.628 nan 8.240 nan 0.000 0.443 24 Y N 1.993 122.358 120.300 0.109 0.000 2.331 24 Y HA 0.626 5.182 4.550 0.010 0.000 0.338 24 Y C -0.078 175.811 175.900 -0.020 0.000 0.992 24 Y CA -0.638 57.418 58.100 -0.072 0.000 1.121 24 Y CB 1.447 39.772 38.460 -0.225 0.000 1.184 24 Y HN 0.582 nan 8.280 nan 0.000 0.469 25 S N 4.578 119.796 115.700 -0.803 0.000 2.548 25 S HA 0.304 4.780 4.470 0.010 0.000 0.168 25 S C 0.121 174.413 174.600 -0.514 0.000 1.068 25 S CA 0.289 58.158 58.200 -0.550 0.000 1.129 25 S CB -0.293 62.836 63.200 -0.119 0.000 1.435 25 S HN 1.031 nan 8.310 nan 0.000 0.410 26 T N 1.437 115.437 114.554 -0.924 0.000 12.481 26 T HA -0.269 4.087 4.350 0.010 0.000 0.418 26 T C 0.009 174.353 174.700 -0.593 0.000 1.450 26 T CA 2.183 63.939 62.100 -0.574 0.000 2.393 26 T CB -1.312 67.394 68.868 -0.270 0.000 2.837 26 T HN 0.641 nan 8.240 nan 0.000 0.792 27 Y N -0.440 119.631 120.300 -0.382 0.000 2.534 27 Y HA 0.607 5.163 4.550 0.010 0.000 0.329 27 Y C -0.070 175.586 175.900 -0.406 0.000 1.154 27 Y CA -1.251 56.641 58.100 -0.347 0.000 1.192 27 Y CB 0.819 38.957 38.460 -0.536 0.000 1.275 27 Y HN 0.178 nan 8.280 nan 0.000 0.491 28 Y N 0.922 121.323 120.300 0.168 0.000 2.350 28 Y HA 0.305 4.861 4.550 0.010 0.000 0.340 28 Y C -0.901 175.043 175.900 0.072 0.000 1.006 28 Y CA -0.727 57.511 58.100 0.230 0.000 1.166 28 Y CB 0.049 38.685 38.460 0.294 0.000 1.168 28 Y HN 0.382 nan 8.280 nan 0.000 0.502 29 Y N 2.416 122.911 120.300 0.326 0.000 2.352 29 Y HA 0.348 4.904 4.550 0.010 0.000 0.326 29 Y C 0.133 176.101 175.900 0.113 0.000 1.166 29 Y CA -1.034 57.197 58.100 0.217 0.000 1.182 29 Y CB 0.977 39.505 38.460 0.114 0.000 1.216 29 Y HN 0.413 nan 8.280 nan 0.000 0.474 30 L N 3.783 125.087 121.223 0.135 0.000 2.415 30 L HA 0.165 4.511 4.340 0.010 0.000 0.269 30 L C -0.245 176.506 176.870 -0.197 0.000 1.244 30 L CA 0.305 54.917 54.840 -0.379 0.000 1.113 30 L CB -0.403 41.248 42.059 -0.681 0.000 1.352 30 L HN 0.570 nan 8.230 nan 0.000 0.433 31 Q N 2.050 121.825 119.800 -0.042 0.000 2.295 31 Q HA 0.170 4.516 4.340 0.010 0.000 0.259 31 Q C -1.393 174.555 176.000 -0.088 0.000 0.966 31 Q CA -0.722 54.996 55.803 -0.142 0.000 0.763 31 Q CB 2.073 30.712 28.738 -0.165 0.000 1.283 31 Q HN 0.310 nan 8.270 nan 0.000 0.445 32 D N 2.958 123.270 120.400 -0.148 0.000 2.313 32 D HA 0.167 4.813 4.640 0.010 0.000 0.239 32 D C -0.038 176.110 176.300 -0.254 0.000 1.142 32 D CA -0.158 53.738 54.000 -0.173 0.000 0.847 32 D CB 0.952 41.570 40.800 -0.303 0.000 1.082 32 D HN 0.559 nan 8.370 nan 0.000 0.480 33 N N 1.975 120.581 118.700 -0.156 0.000 2.336 33 N HA -0.063 4.683 4.740 0.010 0.000 0.189 33 N C 1.274 176.711 175.510 -0.121 0.000 1.113 33 N CA 0.297 53.267 53.050 -0.134 0.000 0.858 33 N CB 0.454 38.904 38.487 -0.063 0.000 0.970 33 N HN 0.544 nan 8.380 nan 0.000 0.471 34 T N -2.031 112.441 114.554 -0.137 0.000 3.113 34 T HA 0.170 4.526 4.350 0.010 0.000 0.256 34 T C 0.785 175.382 174.700 -0.172 0.000 1.131 34 T CA 0.203 62.232 62.100 -0.117 0.000 1.074 34 T CB 0.283 69.096 68.868 -0.093 0.000 0.944 34 T HN -0.019 nan 8.240 nan 0.000 0.516 35 R N 0.531 120.850 120.500 -0.302 0.000 2.476 35 R HA 0.562 4.908 4.340 0.010 0.000 0.305 35 R C 1.082 177.054 176.300 -0.546 0.000 0.965 35 R CA -0.114 55.646 56.100 -0.567 0.000 0.867 35 R CB 1.546 31.239 30.300 -1.011 0.000 1.176 35 R HN 0.310 nan 8.270 nan 0.000 0.447 36 G N 2.788 111.414 108.800 -0.291 0.000 2.634 36 G HA2 -0.388 3.578 3.960 0.010 0.000 0.309 36 G HA3 -0.388 3.578 3.960 0.010 0.000 0.309 36 G C 0.125 174.991 174.900 -0.057 0.000 1.265 36 G CA 0.225 45.285 45.100 -0.067 0.000 0.998 36 G HN 0.652 nan 8.290 nan 0.000 0.551 37 N N 3.153 121.850 118.700 -0.006 0.000 2.378 37 N HA 0.440 5.186 4.740 0.010 0.000 0.243 37 N C 0.798 176.387 175.510 0.132 0.000 1.137 37 N CA 1.318 54.401 53.050 0.055 0.000 0.862 37 N CB 0.162 38.693 38.487 0.074 0.000 1.116 37 N HN 1.789 nan 8.380 nan 0.000 0.499 38 G N 0.606 109.389 108.800 -0.028 0.000 2.617 38 G HA2 -0.120 3.846 3.960 0.010 0.000 0.686 38 G HA3 -0.120 3.846 3.960 0.010 0.000 0.686 38 G C -1.122 173.666 174.900 -0.187 0.000 1.214 38 G CA -0.933 44.044 45.100 -0.205 0.000 0.796 38 G HN 0.141 nan 8.290 nan 0.000 0.654 39 I N 0.619 120.933 120.570 -0.427 0.000 2.418 39 I HA 0.565 4.741 4.170 0.010 0.000 0.287 39 I C -0.728 175.237 176.117 -0.254 0.000 1.008 39 I CA -0.659 60.527 61.300 -0.189 0.000 1.104 39 I CB 1.552 39.397 38.000 -0.257 0.000 1.264 39 I HN 0.323 nan 8.210 nan 0.000 0.438 40 F N 3.354 123.411 119.950 0.178 0.000 2.477 40 F HA 0.499 5.032 4.527 0.010 0.000 0.335 40 F C 0.237 176.132 175.800 0.158 0.000 1.130 40 F CA -0.678 57.401 58.000 0.132 0.000 0.948 40 F CB 2.100 41.169 39.000 0.115 0.000 1.154 40 F HN 0.210 nan 8.300 nan 0.000 0.439 41 T N 2.765 117.414 114.554 0.159 0.000 2.807 41 T HA 0.560 4.916 4.350 0.010 0.000 0.279 41 T C -1.217 173.524 174.700 0.068 0.000 0.993 41 T CA -0.654 61.557 62.100 0.185 0.000 0.970 41 T CB 0.800 69.725 68.868 0.095 0.000 0.950 41 T HN 0.259 nan 8.240 nan 0.000 0.441 42 Y N 0.808 121.293 120.300 0.309 0.000 2.509 42 Y HA 0.482 5.038 4.550 0.010 0.000 0.341 42 Y C 0.165 176.300 175.900 0.392 0.000 1.038 42 Y CA -1.290 56.997 58.100 0.312 0.000 1.089 42 Y CB 1.280 39.852 38.460 0.187 0.000 1.241 42 Y HN 0.478 nan 8.280 nan 0.000 0.468 43 D N 1.095 121.761 120.400 0.444 0.000 2.359 43 D HA 0.416 5.062 4.640 0.010 0.000 0.230 43 D C 0.190 176.611 176.300 0.202 0.000 1.118 43 D CA -0.097 54.075 54.000 0.286 0.000 0.844 43 D CB 1.577 42.275 40.800 -0.170 0.000 1.059 43 D HN 0.680 nan 8.370 nan 0.000 0.493 44 A N 3.954 126.909 122.820 0.225 0.000 2.251 44 A HA 0.067 4.393 4.320 0.010 0.000 0.209 44 A C 0.866 178.500 177.584 0.083 0.000 1.187 44 A CA 0.046 52.179 52.037 0.159 0.000 0.823 44 A CB -0.351 18.780 19.000 0.219 0.000 0.846 44 A HN 0.742 nan 8.150 nan 0.000 0.486 45 K N -2.086 118.334 120.400 0.033 0.000 3.077 45 K HA -0.284 4.042 4.320 0.010 0.000 0.264 45 K C -0.463 176.062 176.600 -0.126 0.000 1.008 45 K CA 0.689 56.895 56.287 -0.135 0.000 0.740 45 K CB -2.262 30.184 32.500 -0.089 0.000 1.273 45 K HN 0.587 nan 8.250 nan 0.000 0.477 46 Y N -3.429 116.955 120.300 0.139 0.000 4.881 46 Y HA -0.358 4.198 4.550 0.010 0.000 0.241 46 Y C 0.779 176.658 175.900 -0.034 0.000 0.985 46 Y CA 1.465 59.607 58.100 0.071 0.000 1.976 46 Y CB -1.955 36.546 38.460 0.068 0.000 1.528 46 Y HN 0.367 nan 8.280 nan 0.000 0.581 47 R N -0.462 120.073 120.500 0.058 0.000 2.730 47 R HA 0.674 5.020 4.340 0.010 0.000 0.228 47 R C 1.318 177.513 176.300 -0.176 0.000 1.312 47 R CA 0.176 56.252 56.100 -0.041 0.000 1.093 47 R CB 0.474 30.775 30.300 0.001 0.000 1.583 47 R HN 0.184 nan 8.270 nan 0.000 0.535 48 T N -3.312 111.152 114.554 -0.149 0.000 3.091 48 T HA 0.047 4.403 4.350 0.010 0.000 0.277 48 T C 0.383 175.147 174.700 0.107 0.000 0.996 48 T CA -0.472 61.550 62.100 -0.130 0.000 0.897 48 T CB -0.054 68.709 68.868 -0.175 0.000 1.109 48 T HN 0.644 nan 8.240 nan 0.000 0.534 49 T N 1.761 116.348 114.554 0.054 0.000 2.832 49 T HA 0.691 5.047 4.350 0.010 0.000 0.296 49 T C -0.238 174.490 174.700 0.048 0.000 0.968 49 T CA -0.725 61.402 62.100 0.046 0.000 1.107 49 T CB 0.917 69.795 68.868 0.017 0.000 0.916 49 T HN 0.302 nan 8.240 nan 0.000 0.517 50 L N 4.191 125.417 121.223 0.006 0.000 2.341 50 L HA 0.476 4.822 4.340 0.010 0.000 0.267 50 L C -1.081 175.708 176.870 -0.136 0.000 1.009 50 L CA -2.269 52.533 54.840 -0.063 0.000 0.819 50 L CB 2.320 44.316 42.059 -0.105 0.000 1.323 50 L HN 0.512 nan 8.230 nan 0.000 0.425 51 P HA 0.157 nan 4.420 nan 0.000 0.240 51 P C 0.584 177.803 177.300 -0.134 0.000 1.190 51 P CA 0.718 63.613 63.100 -0.342 0.000 0.781 51 P CB 0.858 32.013 31.700 -0.909 0.000 0.931 52 G N 0.187 108.966 108.800 -0.035 0.000 2.466 52 G HA2 -0.144 3.822 3.960 0.010 0.000 0.218 52 G HA3 -0.144 3.822 3.960 0.010 0.000 0.218 52 G C -0.842 174.170 174.900 0.187 0.000 1.237 52 G CA -0.250 44.900 45.100 0.085 0.000 0.954 52 G HN 0.286 nan 8.290 nan 0.000 0.580 53 S N 0.012 115.852 115.700 0.234 0.000 2.454 53 S HA 0.587 5.063 4.470 0.010 0.000 0.306 53 S C 0.092 174.859 174.600 0.278 0.000 1.100 53 S CA -0.449 57.883 58.200 0.221 0.000 1.087 53 S CB 1.729 64.960 63.200 0.053 0.000 1.019 53 S HN 1.197 nan 8.310 nan 0.000 0.480 54 L N 4.515 125.854 121.223 0.194 0.000 2.601 54 L HA 0.037 4.383 4.340 0.010 0.000 0.277 54 L C 0.038 177.006 176.870 0.162 0.000 1.219 54 L CA 0.256 55.046 54.840 -0.083 0.000 0.915 54 L CB -0.033 41.992 42.059 -0.055 0.000 1.160 54 L HN 0.750 nan 8.230 nan 0.000 0.494 55 W N 6.946 128.241 121.300 -0.009 0.000 2.397 55 W HA 0.344 5.011 4.660 0.011 0.000 0.327 55 W C -0.430 176.122 176.519 0.056 0.000 1.421 55 W CA -0.180 57.194 57.345 0.050 0.000 1.288 55 W CB 0.410 29.881 29.460 0.018 0.000 1.312 55 W HN 0.728 nan 8.180 nan 0.000 0.559 56 A N 5.940 128.709 122.820 -0.085 0.000 2.331 56 A HA 0.409 4.735 4.320 0.010 0.000 0.320 56 A C -1.016 176.454 177.584 -0.189 0.000 1.138 56 A CA -0.531 51.285 52.037 -0.369 0.000 0.790 56 A CB 1.306 19.867 19.000 -0.731 0.000 1.206 56 A HN 0.597 nan 8.150 nan 0.000 0.470 57 D N 1.960 122.374 120.400 0.023 0.000 2.819 57 D HA 0.518 5.164 4.640 0.010 0.000 0.232 57 D C 0.698 177.172 176.300 0.290 0.000 1.160 57 D CA 0.125 54.179 54.000 0.091 0.000 0.858 57 D CB 2.422 43.147 40.800 -0.124 0.000 1.610 57 D HN 0.413 nan 8.370 nan 0.000 0.481 58 A N 2.819 125.791 122.820 0.254 0.000 1.968 58 A HA -0.087 4.239 4.320 0.010 0.000 0.217 58 A C 1.069 178.818 177.584 0.275 0.000 1.169 58 A CA 1.604 53.818 52.037 0.294 0.000 0.638 58 A CB -0.012 19.095 19.000 0.178 0.000 0.812 58 A HN 0.635 nan 8.150 nan 0.000 0.446 59 D N -4.008 116.438 120.400 0.076 0.000 2.503 59 D HA 0.090 4.736 4.640 0.010 0.000 0.218 59 D C 0.371 176.417 176.300 -0.424 0.000 1.183 59 D CA 0.122 54.083 54.000 -0.066 0.000 0.827 59 D CB -0.516 40.246 40.800 -0.063 0.000 1.034 59 D HN 0.116 nan 8.370 nan 0.000 0.510 60 N N 0.092 118.471 118.700 -0.535 0.000 2.828 60 N HA -0.165 4.581 4.740 0.010 0.000 0.248 60 N C -1.073 174.268 175.510 -0.281 0.000 1.044 60 N CA 0.744 53.465 53.050 -0.548 0.000 0.851 60 N CB -0.729 37.129 38.487 -1.049 0.000 1.136 60 N HN 0.311 nan 8.380 nan 0.000 0.572 61 Q N -0.226 119.342 119.800 -0.387 0.000 2.333 61 Q HA 0.386 4.732 4.340 0.010 0.000 0.265 61 Q C -0.417 175.362 176.000 -0.368 0.000 0.989 61 Q CA -0.105 55.612 55.803 -0.144 0.000 0.842 61 Q CB 0.350 29.141 28.738 0.088 0.000 1.262 61 Q HN 0.253 nan 8.270 nan 0.000 0.451 62 F N 1.925 121.700 119.950 -0.291 0.000 2.627 62 F HA 0.303 4.836 4.527 0.011 0.000 0.329 62 F C 0.335 175.905 175.800 -0.383 0.000 1.378 62 F CA -0.309 57.534 58.000 -0.261 0.000 1.134 62 F CB 0.154 38.965 39.000 -0.315 0.000 1.229 62 F HN 0.449 nan 8.300 nan 0.000 0.537 63 F N 0.525 120.529 119.950 0.091 0.000 2.695 63 F HA 0.414 4.947 4.527 0.010 0.000 0.303 63 F C 1.462 177.310 175.800 0.080 0.000 1.091 63 F CA -0.407 57.634 58.000 0.067 0.000 1.300 63 F CB -0.214 38.805 39.000 0.031 0.000 1.071 63 F HN 0.145 nan 8.300 nan 0.000 0.578 64 A N 0.196 123.156 122.820 0.233 0.000 2.351 64 A HA 0.338 4.664 4.320 0.010 0.000 0.257 64 A C 1.591 179.309 177.584 0.224 0.000 1.087 64 A CA 0.351 52.520 52.037 0.220 0.000 0.798 64 A CB 0.229 19.364 19.000 0.225 0.000 1.033 64 A HN 0.334 nan 8.150 nan 0.000 0.488 65 S N 0.727 116.556 115.700 0.215 0.000 2.399 65 S HA -0.249 4.227 4.470 0.010 0.000 0.231 65 S C 1.630 176.399 174.600 0.282 0.000 1.022 65 S CA 1.839 60.164 58.200 0.209 0.000 0.983 65 S CB -0.706 62.606 63.200 0.186 0.000 0.803 65 S HN 0.824 nan 8.310 nan 0.000 0.480 66 Y N 2.500 122.938 120.300 0.229 0.000 2.421 66 Y HA -0.022 4.534 4.550 0.010 0.000 0.292 66 Y C 1.342 177.540 175.900 0.497 0.000 1.136 66 Y CA 1.415 59.712 58.100 0.328 0.000 1.255 66 Y CB -0.226 38.355 38.460 0.201 0.000 0.991 66 Y HN 0.250 nan 8.280 nan 0.000 0.552 67 D N -0.546 120.092 120.400 0.397 0.000 2.289 67 D HA -0.006 4.640 4.640 0.010 0.000 0.207 67 D C 2.229 178.462 176.300 -0.112 0.000 0.966 67 D CA 0.920 55.050 54.000 0.216 0.000 0.868 67 D CB -0.298 40.663 40.800 0.268 0.000 0.943 67 D HN 0.421 nan 8.370 nan 0.000 0.514 68 A N 1.969 124.768 122.820 -0.035 0.000 1.873 68 A HA -0.143 4.183 4.320 0.010 0.000 0.218 68 A C -0.196 177.256 177.584 -0.220 0.000 1.193 68 A CA 1.446 53.415 52.037 -0.113 0.000 0.629 68 A CB -1.528 17.457 19.000 -0.024 0.000 0.826 68 A HN 0.179 nan 8.150 nan 0.000 0.447 69 P HA -0.101 nan 4.420 nan 0.000 0.216 69 P C 1.690 178.738 177.300 -0.420 0.000 1.150 69 P CA 1.875 64.779 63.100 -0.326 0.000 0.837 69 P CB -0.111 31.326 31.700 -0.437 0.000 0.786 70 A N -0.580 121.888 122.820 -0.587 0.000 1.873 70 A HA -0.144 4.182 4.320 0.010 0.000 0.215 70 A C 2.339 179.572 177.584 -0.585 0.000 1.186 70 A CA 1.677 53.279 52.037 -0.725 0.000 0.616 70 A CB -1.713 16.336 19.000 -1.586 0.000 0.823 70 A HN 0.001 nan 8.150 nan 0.000 0.442 71 V N 0.791 120.353 119.914 -0.587 0.000 2.252 71 V HA -0.302 3.824 4.120 0.010 0.000 0.249 71 V C 2.215 178.078 176.094 -0.384 0.000 1.056 71 V CA 2.533 64.538 62.300 -0.491 0.000 1.022 71 V CB -0.778 30.782 31.823 -0.438 0.000 0.641 71 V HN 0.516 nan 8.190 nan 0.000 0.445 72 D N -0.204 119.964 120.400 -0.385 0.000 2.149 72 D HA -0.034 4.612 4.640 0.010 0.000 0.201 72 D C 2.221 178.327 176.300 -0.323 0.000 0.972 72 D CA 1.430 55.155 54.000 -0.458 0.000 0.835 72 D CB -0.339 40.294 40.800 -0.278 0.000 0.966 72 D HN 0.423 nan 8.370 nan 0.000 0.476 73 A N 0.356 123.003 122.820 -0.288 0.000 1.908 73 A HA -0.257 4.069 4.320 0.010 0.000 0.218 73 A C 2.065 179.617 177.584 -0.053 0.000 1.181 73 A CA 1.974 53.869 52.037 -0.236 0.000 0.627 73 A CB -0.855 17.982 19.000 -0.271 0.000 0.818 73 A HN 0.296 nan 8.150 nan 0.000 0.445 74 H N -2.633 116.319 119.070 -0.196 0.000 2.326 74 H HA -0.124 4.438 4.556 0.011 0.000 0.301 74 H C 1.860 177.113 175.328 -0.126 0.000 1.081 74 H CA 2.112 58.065 56.048 -0.158 0.000 1.334 74 H CB -0.372 29.234 29.762 -0.261 0.000 1.385 74 H HN 0.553 nan 8.280 nan 0.000 0.504 75 Y N -0.514 119.625 120.300 -0.268 0.000 2.163 75 Y HA -0.231 4.325 4.550 0.010 0.000 0.288 75 Y C 1.572 177.353 175.900 -0.198 0.000 1.136 75 Y CA 1.529 59.439 58.100 -0.317 0.000 1.147 75 Y CB -0.354 37.837 38.460 -0.448 0.000 0.987 75 Y HN 0.224 nan 8.280 nan 0.000 0.509 76 Y N -0.431 119.923 120.300 0.091 0.000 2.373 76 Y HA -0.015 4.541 4.550 0.010 0.000 0.293 76 Y C 2.521 178.430 175.900 0.016 0.000 1.129 76 Y CA 0.399 58.532 58.100 0.055 0.000 1.226 76 Y CB -1.276 37.222 38.460 0.064 0.000 1.000 76 Y HN 0.238 nan 8.280 nan 0.000 0.549 77 A N 0.139 123.039 122.820 0.133 0.000 1.933 77 A HA -0.114 4.212 4.320 0.010 0.000 0.218 77 A C 2.650 180.273 177.584 0.065 0.000 1.175 77 A CA 1.798 53.909 52.037 0.123 0.000 0.628 77 A CB -1.356 17.706 19.000 0.103 0.000 0.814 77 A HN 0.441 nan 8.150 nan 0.000 0.444 78 G N -0.658 108.082 108.800 -0.100 0.000 2.408 78 G HA2 -0.077 3.889 3.960 0.010 0.000 0.217 78 G HA3 -0.077 3.889 3.960 0.010 0.000 0.217 78 G C 1.479 176.366 174.900 -0.021 0.000 1.150 78 G CA 1.164 46.183 45.100 -0.136 0.000 0.776 78 G HN 0.319 nan 8.290 nan 0.000 0.542 79 V N 1.118 121.003 119.914 -0.048 0.000 2.407 79 V HA -0.175 3.951 4.120 0.010 0.000 0.248 79 V C 3.132 179.339 176.094 0.188 0.000 1.055 79 V CA 2.308 64.665 62.300 0.096 0.000 1.049 79 V CB -0.869 31.058 31.823 0.173 0.000 0.662 79 V HN 0.384 nan 8.190 nan 0.000 0.455 80 T N -1.018 113.645 114.554 0.182 0.000 2.777 80 T HA -0.206 4.150 4.350 0.010 0.000 0.266 80 T C 1.717 176.578 174.700 0.268 0.000 1.040 80 T CA 1.814 64.034 62.100 0.198 0.000 1.141 80 T CB -0.393 68.612 68.868 0.227 0.000 0.868 80 T HN 0.548 nan 8.240 nan 0.000 0.444 81 Y N 2.581 122.966 120.300 0.142 0.000 2.069 81 Y HA -0.281 4.275 4.550 0.011 0.000 0.278 81 Y C 2.076 178.021 175.900 0.076 0.000 1.175 81 Y CA 1.898 60.066 58.100 0.113 0.000 1.134 81 Y CB -0.461 38.021 38.460 0.036 0.000 0.965 81 Y HN 0.131 nan 8.280 nan 0.000 0.498 82 D N -1.039 119.486 120.400 0.209 0.000 2.149 82 D HA -0.250 4.396 4.640 0.010 0.000 0.198 82 D C 1.893 178.118 176.300 -0.125 0.000 0.990 82 D CA 1.759 55.825 54.000 0.109 0.000 0.839 82 D CB -0.814 40.128 40.800 0.238 0.000 0.948 82 D HN 0.577 nan 8.370 nan 0.000 0.460 83 Y N 0.113 120.178 120.300 -0.391 0.000 2.145 83 Y HA -0.294 4.262 4.550 0.010 0.000 0.286 83 Y C 2.053 177.593 175.900 -0.599 0.000 1.145 83 Y CA 1.533 59.116 58.100 -0.861 0.000 1.148 83 Y CB -0.579 37.361 38.460 -0.867 0.000 0.981 83 Y HN -0.063 nan 8.280 nan 0.000 0.507 84 Y N 0.758 120.871 120.300 -0.312 0.000 2.242 84 Y HA -0.173 4.384 4.550 0.011 0.000 0.291 84 Y C 2.659 178.269 175.900 -0.483 0.000 1.137 84 Y CA 1.983 59.846 58.100 -0.394 0.000 1.181 84 Y CB -0.472 37.843 38.460 -0.242 0.000 0.989 84 Y HN 0.138 nan 8.280 nan 0.000 0.527 85 K N 0.017 120.206 120.400 -0.352 0.000 2.007 85 K HA -0.148 4.178 4.320 0.010 0.000 0.206 85 K C 1.732 178.158 176.600 -0.290 0.000 1.047 85 K CA 1.523 57.607 56.287 -0.338 0.000 0.937 85 K CB -0.087 32.186 32.500 -0.379 0.000 0.718 85 K HN 0.181 nan 8.250 nan 0.000 0.438 86 N N 0.307 118.837 118.700 -0.283 0.000 2.188 86 N HA -0.117 4.629 4.740 0.010 0.000 0.184 86 N C 1.724 177.019 175.510 -0.358 0.000 1.018 86 N CA 1.128 54.042 53.050 -0.228 0.000 0.858 86 N CB -0.046 38.382 38.487 -0.098 0.000 0.989 86 N HN 0.052 nan 8.380 nan 0.000 0.426 87 V N -0.037 119.490 119.914 -0.645 0.000 2.795 87 V HA -0.006 4.120 4.120 0.010 0.000 0.243 87 V C 1.077 176.575 176.094 -0.993 0.000 1.069 87 V CA 0.975 62.743 62.300 -0.887 0.000 1.089 87 V CB -0.178 30.813 31.823 -1.388 0.000 0.756 87 V HN 0.353 nan 8.190 nan 0.000 0.471 88 H N -0.603 118.086 119.070 -0.635 0.000 2.672 88 H HA 0.263 4.826 4.556 0.011 0.000 0.277 88 H C 0.866 175.935 175.328 -0.433 0.000 1.074 88 H CA 0.156 55.804 56.048 -0.668 0.000 1.173 88 H CB 0.156 29.144 29.762 -1.290 0.000 1.558 88 H HN 0.415 nan 8.280 nan 0.000 0.539 89 N N 1.562 120.106 118.700 -0.260 0.000 2.735 89 N HA -0.220 4.526 4.740 0.010 0.000 0.248 89 N C -0.186 175.245 175.510 -0.132 0.000 1.083 89 N CA 0.337 53.288 53.050 -0.165 0.000 0.703 89 N CB -0.881 37.542 38.487 -0.106 0.000 1.005 89 N HN 0.428 nan 8.380 nan 0.000 0.550 90 R N 0.594 120.997 120.500 -0.161 0.000 2.338 90 R HA 0.449 4.795 4.340 0.010 0.000 0.317 90 R C -0.419 175.754 176.300 -0.212 0.000 0.968 90 R CA -0.684 55.341 56.100 -0.125 0.000 0.849 90 R CB 0.602 30.862 30.300 -0.067 0.000 1.128 90 R HN 0.220 nan 8.270 nan 0.000 0.448 91 L N 4.378 125.490 121.223 -0.185 0.000 2.270 91 L HA 0.250 4.596 4.340 0.010 0.000 0.286 91 L C 0.478 177.237 176.870 -0.186 0.000 1.059 91 L CA -0.118 54.603 54.840 -0.199 0.000 0.839 91 L CB 0.971 42.982 42.059 -0.081 0.000 1.221 91 L HN 0.963 nan 8.230 nan 0.000 0.431 92 S N 1.775 117.344 115.700 -0.218 0.000 3.538 92 S HA -0.294 4.182 4.470 0.010 0.000 0.640 92 S C 0.906 175.343 174.600 -0.272 0.000 2.388 92 S CA 1.165 59.302 58.200 -0.106 0.000 2.560 92 S CB -0.353 62.791 63.200 -0.093 0.000 0.328 92 S HN 0.722 nan 8.310 nan 0.000 1.791 93 Y N 0.786 120.939 120.300 -0.245 0.000 2.373 93 Y HA 0.137 4.693 4.550 0.010 0.000 0.293 93 Y C 1.903 177.527 175.900 -0.459 0.000 1.129 93 Y CA 1.264 59.130 58.100 -0.389 0.000 1.226 93 Y CB -0.556 37.669 38.460 -0.392 0.000 1.000 93 Y HN 0.628 nan 8.280 nan 0.000 0.549 94 D N -0.521 119.397 120.400 -0.803 0.000 2.339 94 D HA 0.143 4.789 4.640 0.010 0.000 0.217 94 D C 1.849 177.928 176.300 -0.368 0.000 1.050 94 D CA 0.589 54.118 54.000 -0.786 0.000 0.856 94 D CB 0.019 40.170 40.800 -1.082 0.000 0.922 94 D HN 0.532 nan 8.370 nan 0.000 0.518 95 G N 1.042 109.663 108.800 -0.298 0.000 2.205 95 G HA2 -0.344 3.622 3.960 0.010 0.000 0.261 95 G HA3 -0.344 3.622 3.960 0.010 0.000 0.261 95 G C 0.652 175.465 174.900 -0.146 0.000 0.980 95 G CA 0.323 45.319 45.100 -0.172 0.000 0.632 95 G HN 0.518 nan 8.290 nan 0.000 0.533 96 N N 0.595 119.183 118.700 -0.185 0.000 2.433 96 N HA 0.209 4.955 4.740 0.010 0.000 0.270 96 N C 0.452 175.892 175.510 -0.117 0.000 1.354 96 N CA 0.305 53.282 53.050 -0.121 0.000 0.889 96 N CB -0.627 37.801 38.487 -0.099 0.000 1.285 96 N HN 0.449 nan 8.380 nan 0.000 0.503 97 N N -0.372 118.255 118.700 -0.121 0.000 2.754 97 N HA -0.206 4.540 4.740 0.010 0.000 0.248 97 N C -0.603 174.843 175.510 -0.107 0.000 1.093 97 N CA 0.358 53.383 53.050 -0.042 0.000 0.699 97 N CB -0.779 37.723 38.487 0.025 0.000 1.016 97 N HN 0.402 nan 8.380 nan 0.000 0.552 98 A N 0.337 122.982 122.820 -0.293 0.000 2.555 98 A HA 0.486 4.812 4.320 0.010 0.000 0.233 98 A C 1.052 178.576 177.584 -0.100 0.000 1.060 98 A CA 0.489 52.352 52.037 -0.290 0.000 0.759 98 A CB 0.287 18.887 19.000 -0.666 0.000 0.995 98 A HN 0.561 nan 8.150 nan 0.000 0.506 99 A N 1.894 124.761 122.820 0.079 0.000 2.531 99 A HA 0.446 4.772 4.320 0.010 0.000 0.236 99 A C 0.119 177.939 177.584 0.392 0.000 1.062 99 A CA 0.170 52.369 52.037 0.270 0.000 0.760 99 A CB -0.253 18.916 19.000 0.281 0.000 0.995 99 A HN 0.722 nan 8.150 nan 0.000 0.501 100 I N 2.692 123.535 120.570 0.455 0.000 2.339 100 I HA 0.347 4.523 4.170 0.010 0.000 0.290 100 I C 0.350 176.769 176.117 0.504 0.000 0.994 100 I CA -0.098 61.512 61.300 0.517 0.000 1.191 100 I CB 1.198 39.442 38.000 0.406 0.000 1.343 100 I HN 0.692 nan 8.210 nan 0.000 0.458 101 R N 4.157 124.929 120.500 0.452 0.000 2.670 101 R HA 0.702 5.048 4.340 0.010 0.000 0.289 101 R C -1.082 175.417 176.300 0.332 0.000 0.965 101 R CA -0.715 55.651 56.100 0.443 0.000 0.899 101 R CB 2.391 32.883 30.300 0.321 0.000 1.173 101 R HN 0.496 nan 8.270 nan 0.000 0.456 102 S N 0.519 116.462 115.700 0.404 0.000 2.538 102 S HA 0.451 4.927 4.470 0.010 0.000 0.288 102 S C -0.937 173.879 174.600 0.360 0.000 1.108 102 S CA -0.729 57.671 58.200 0.335 0.000 0.971 102 S CB 2.162 65.602 63.200 0.400 0.000 1.041 102 S HN 0.461 nan 8.310 nan 0.000 0.483 103 S N 1.785 117.610 115.700 0.208 0.000 2.472 103 S HA 0.753 5.229 4.470 0.010 0.000 0.303 103 S C 0.028 174.774 174.600 0.244 0.000 1.099 103 S CA -0.734 57.606 58.200 0.233 0.000 1.077 103 S CB 1.397 64.651 63.200 0.090 0.000 1.031 103 S HN 0.680 nan 8.310 nan 0.000 0.487 104 V N 0.148 120.213 119.914 0.251 0.000 3.204 104 V HA 0.652 4.778 4.120 0.010 0.000 0.316 104 V C 0.007 176.195 176.094 0.156 0.000 1.160 104 V CA -0.814 61.567 62.300 0.136 0.000 1.044 104 V CB 0.620 32.388 31.823 -0.091 0.000 1.136 104 V HN 0.982 nan 8.190 nan 0.000 0.455 105 H N -1.475 117.697 119.070 0.170 0.000 2.713 105 H HA -0.222 4.340 4.556 0.010 0.000 0.311 105 H C -0.494 174.961 175.328 0.211 0.000 1.175 105 H CA 1.268 57.404 56.048 0.147 0.000 1.143 105 H CB -1.631 28.065 29.762 -0.111 0.000 1.434 105 H HN 0.900 nan 8.280 nan 0.000 0.418 106 Y N 1.071 121.470 120.300 0.164 0.000 2.402 106 Y HA 0.318 4.874 4.550 0.010 0.000 0.333 106 Y C 1.139 177.078 175.900 0.065 0.000 1.076 106 Y CA 1.094 59.229 58.100 0.058 0.000 1.299 106 Y CB 0.673 39.083 38.460 -0.082 0.000 1.197 106 Y HN 0.527 nan 8.280 nan 0.000 0.517 107 S N 3.511 118.901 115.700 -0.517 0.000 3.307 107 S HA -0.265 4.211 4.470 0.010 0.000 0.634 107 S C -0.937 173.695 174.600 0.053 0.000 2.711 107 S CA 0.892 58.877 58.200 -0.357 0.000 2.940 107 S CB -0.702 62.145 63.200 -0.588 0.000 0.331 107 S HN 0.882 nan 8.310 nan 0.000 1.766 108 Q N 0.260 120.107 119.800 0.078 0.000 2.330 108 Q HA 0.512 4.858 4.340 0.010 0.000 0.269 108 Q C 0.659 176.743 176.000 0.139 0.000 1.022 108 Q CA -0.079 55.775 55.803 0.084 0.000 0.796 108 Q CB 1.525 30.261 28.738 -0.004 0.000 1.271 108 Q HN 1.748 nan 8.270 nan 0.000 0.450 109 G N 1.924 110.811 108.800 0.145 0.000 2.258 109 G HA2 -0.341 3.625 3.960 0.010 0.000 0.274 109 G HA3 -0.341 3.625 3.960 0.010 0.000 0.274 109 G C -0.515 174.519 174.900 0.223 0.000 1.021 109 G CA 0.355 45.551 45.100 0.159 0.000 0.798 109 G HN 0.644 nan 8.290 nan 0.000 0.507 110 Y N 1.196 121.584 120.300 0.147 0.000 2.486 110 Y HA 0.372 4.928 4.550 0.010 0.000 0.348 110 Y C 0.717 176.708 175.900 0.150 0.000 1.000 110 Y CA -0.803 57.398 58.100 0.167 0.000 1.253 110 Y CB 0.473 39.076 38.460 0.239 0.000 1.140 110 Y HN 0.143 nan 8.280 nan 0.000 0.526 111 N N 6.065 124.706 118.700 -0.099 0.000 3.259 111 N HA 0.062 4.808 4.740 0.010 0.000 0.308 111 N C -0.824 174.528 175.510 -0.263 0.000 1.334 111 N CA 0.165 53.215 53.050 -0.000 0.000 1.202 111 N CB -0.493 38.163 38.487 0.281 0.000 1.485 111 N HN 0.643 nan 8.380 nan 0.000 0.549 112 N N -0.271 118.267 118.700 -0.270 0.000 3.356 112 N HA 0.563 5.309 4.740 0.010 0.000 0.246 112 N C -1.899 173.683 175.510 0.120 0.000 1.480 112 N CA -0.397 52.551 53.050 -0.170 0.000 0.877 112 N CB 1.457 39.851 38.487 -0.156 0.000 1.431 112 N HN 0.106 nan 8.380 nan 0.000 0.500 113 A N 0.131 123.037 122.820 0.143 0.000 2.587 113 A HA 0.845 5.171 4.320 0.010 0.000 0.293 113 A C -1.702 176.015 177.584 0.222 0.000 1.087 113 A CA -0.476 51.612 52.037 0.086 0.000 0.692 113 A CB 0.919 19.877 19.000 -0.069 0.000 1.291 113 A HN 0.705 nan 8.150 nan 0.000 0.407 114 F N -2.150 117.690 119.950 -0.184 0.000 2.817 114 F HA 0.719 5.252 4.527 0.010 0.000 0.317 114 F C -1.465 174.286 175.800 -0.081 0.000 1.168 114 F CA -1.472 56.478 58.000 -0.084 0.000 0.911 114 F CB 1.006 39.954 39.000 -0.087 0.000 1.337 114 F HN 0.789 nan 8.300 nan 0.000 0.464 115 W N 4.517 125.777 121.300 -0.066 0.000 2.376 115 W HA 0.317 4.984 4.660 0.012 0.000 0.312 115 W C -0.445 176.052 176.519 -0.038 0.000 1.060 115 W CA -0.615 56.642 57.345 -0.147 0.000 1.221 115 W CB 1.773 31.179 29.460 -0.090 0.000 1.281 115 W HN 0.822 nan 8.180 nan 0.000 0.456 116 N N 4.072 122.394 118.700 -0.630 0.000 2.314 116 N HA 0.123 4.869 4.740 0.010 0.000 0.200 116 N C 1.068 176.304 175.510 -0.457 0.000 1.135 116 N CA 0.625 53.484 53.050 -0.319 0.000 0.835 116 N CB 0.278 38.623 38.487 -0.237 0.000 0.989 116 N HN 0.775 nan 8.380 nan 0.000 0.478 117 G N -1.139 107.180 108.800 -0.801 0.000 2.254 117 G HA2 -0.254 3.712 3.960 0.010 0.000 0.225 117 G HA3 -0.254 3.712 3.960 0.010 0.000 0.225 117 G C 0.707 175.358 174.900 -0.415 0.000 1.003 117 G CA 0.316 45.217 45.100 -0.333 0.000 0.622 117 G HN 0.440 nan 8.290 nan 0.000 0.507 118 S N -0.462 114.655 115.700 -0.972 0.000 2.617 118 S HA 0.375 4.851 4.470 0.010 0.000 0.278 118 S C 0.149 174.155 174.600 -0.990 0.000 1.082 118 S CA 0.870 58.684 58.200 -0.643 0.000 1.228 118 S CB 0.954 63.964 63.200 -0.317 0.000 1.130 118 S HN 1.292 nan 8.310 nan 0.000 0.621 119 Q N -0.016 118.830 119.800 -1.590 0.000 2.633 119 Q HA 0.599 4.945 4.340 0.010 0.000 0.289 119 Q C -1.551 173.986 176.000 -0.771 0.000 0.940 119 Q CA -0.900 54.349 55.803 -0.924 0.000 0.785 119 Q CB 0.794 29.260 28.738 -0.453 0.000 1.467 119 Q HN 0.071 nan 8.270 nan 0.000 0.401 120 M N 1.236 120.727 119.600 -0.180 0.000 2.250 120 M HA 0.582 5.068 4.480 0.010 0.000 0.344 120 M C -0.928 175.073 176.300 -0.499 0.000 1.150 120 M CA -0.719 54.465 55.300 -0.193 0.000 1.147 120 M CB 1.598 34.237 32.600 0.065 0.000 1.498 120 M HN 0.499 nan 8.290 nan 0.000 0.461 121 V N 2.680 122.050 119.914 -0.906 0.000 2.623 121 V HA 0.437 4.563 4.120 0.010 0.000 0.304 121 V C -1.611 173.958 176.094 -0.875 0.000 1.054 121 V CA -0.810 60.900 62.300 -0.984 0.000 0.882 121 V CB 1.664 32.419 31.823 -1.779 0.000 1.002 121 V HN 0.656 nan 8.190 nan 0.000 0.424 122 Y N 1.987 122.177 120.300 -0.183 0.000 2.338 122 Y HA 0.721 5.277 4.550 0.010 0.000 0.333 122 Y C 0.822 176.794 175.900 0.119 0.000 0.968 122 Y CA -0.453 57.638 58.100 -0.016 0.000 1.123 122 Y CB 2.239 40.689 38.460 -0.016 0.000 1.165 122 Y HN 0.777 nan 8.280 nan 0.000 0.452 123 G N 1.010 110.046 108.800 0.393 0.000 2.616 123 G HA2 0.116 4.082 3.960 0.010 0.000 0.268 123 G HA3 0.116 4.082 3.960 0.010 0.000 0.268 123 G C 0.100 175.176 174.900 0.293 0.000 1.213 123 G CA -0.462 44.913 45.100 0.457 0.000 0.926 123 G HN 0.659 nan 8.290 nan 0.000 0.523 124 D N -0.362 120.218 120.400 0.301 0.000 2.349 124 D HA 0.224 4.870 4.640 0.010 0.000 0.215 124 D C 1.602 178.035 176.300 0.222 0.000 1.016 124 D CA 1.231 55.377 54.000 0.242 0.000 0.870 124 D CB 0.127 41.125 40.800 0.332 0.000 0.917 124 D HN 0.906 nan 8.370 nan 0.000 0.524 125 G N 2.097 111.037 108.800 0.233 0.000 2.787 125 G HA2 -0.222 3.744 3.960 0.010 0.000 0.685 125 G HA3 -0.222 3.744 3.960 0.010 0.000 0.685 125 G C 0.095 175.127 174.900 0.220 0.000 1.437 125 G CA -0.007 45.250 45.100 0.262 0.000 0.872 125 G HN 0.197 nan 8.290 nan 0.000 0.566 126 D N -0.511 120.008 120.400 0.199 0.000 2.328 126 D HA 0.400 5.046 4.640 0.010 0.000 0.221 126 D C 1.872 178.232 176.300 0.099 0.000 1.072 126 D CA 1.089 55.166 54.000 0.128 0.000 0.850 126 D CB -0.092 40.766 40.800 0.097 0.000 0.922 126 D HN 2.142 nan 8.370 nan 0.000 0.516 127 G N -0.241 108.631 108.800 0.119 0.000 2.267 127 G HA2 -0.362 3.604 3.960 0.010 0.000 0.257 127 G HA3 -0.362 3.604 3.960 0.010 0.000 0.257 127 G C 1.211 176.134 174.900 0.038 0.000 0.998 127 G CA 0.531 45.680 45.100 0.082 0.000 0.620 127 G HN 0.346 nan 8.290 nan 0.000 0.529 128 Q N -0.770 119.043 119.800 0.021 0.000 2.606 128 Q HA 0.156 4.502 4.340 0.010 0.000 0.215 128 Q C 2.618 178.549 176.000 -0.115 0.000 0.908 128 Q CA 1.715 57.494 55.803 -0.040 0.000 0.908 128 Q CB -0.637 28.081 28.738 -0.033 0.000 1.120 128 Q HN 0.448 nan 8.270 nan 0.000 0.628 129 T N 0.415 114.912 114.554 -0.096 0.000 2.904 129 T HA 0.072 4.428 4.350 0.010 0.000 0.267 129 T C 0.016 174.480 174.700 -0.393 0.000 1.059 129 T CA 0.972 62.919 62.100 -0.256 0.000 1.137 129 T CB 0.039 68.843 68.868 -0.106 0.000 0.879 129 T HN -0.064 nan 8.240 nan 0.000 0.467 130 F N -0.184 119.775 119.950 0.016 0.000 2.631 130 F HA 0.541 5.073 4.527 0.010 0.000 0.308 130 F C -0.359 175.477 175.800 0.059 0.000 1.097 130 F CA -2.154 55.885 58.000 0.065 0.000 0.952 130 F CB 1.465 40.533 39.000 0.113 0.000 1.307 130 F HN -0.069 nan 8.300 nan 0.000 0.450 131 I N -0.399 120.357 120.570 0.311 0.000 2.924 131 I HA 0.684 4.860 4.170 0.010 0.000 0.316 131 I C -2.693 173.544 176.117 0.199 0.000 1.014 131 I CA -2.872 58.552 61.300 0.205 0.000 1.106 131 I CB 1.409 39.493 38.000 0.139 0.000 1.311 131 I HN 0.246 nan 8.210 nan 0.000 0.502 132 P HA 0.014 nan 4.420 nan 0.000 0.258 132 P C 0.217 177.555 177.300 0.063 0.000 1.172 132 P CA 0.245 63.398 63.100 0.088 0.000 0.762 132 P CB 0.406 32.122 31.700 0.026 0.000 0.764 133 L N 3.396 124.657 121.223 0.063 0.000 2.275 133 L HA -0.149 4.197 4.340 0.010 0.000 0.215 133 L C 2.158 179.056 176.870 0.047 0.000 1.119 133 L CA 1.785 56.658 54.840 0.055 0.000 0.790 133 L CB -0.999 41.064 42.059 0.007 0.000 0.919 133 L HN 0.365 nan 8.230 nan 0.000 0.443 134 S N -1.187 114.432 115.700 -0.135 0.000 2.547 134 S HA -0.051 4.425 4.470 0.010 0.000 0.235 134 S C 2.009 176.578 174.600 -0.052 0.000 0.980 134 S CA 0.590 58.553 58.200 -0.396 0.000 0.941 134 S CB -0.808 61.902 63.200 -0.817 0.000 0.763 134 S HN 0.398 nan 8.310 nan 0.000 0.532 135 G N 1.114 109.925 108.800 0.018 0.000 2.559 135 G HA2 0.303 4.269 3.960 0.010 0.000 0.216 135 G HA3 0.303 4.269 3.960 0.010 0.000 0.216 135 G C 0.550 175.526 174.900 0.128 0.000 1.126 135 G CA 0.177 45.347 45.100 0.116 0.000 0.778 135 G HN 0.697 nan 8.290 nan 0.000 0.543 136 G N -0.048 108.779 108.800 0.044 0.000 2.356 136 G HA2 0.423 4.389 3.960 0.010 0.000 0.312 136 G HA3 0.423 4.389 3.960 0.010 0.000 0.312 136 G C 0.712 175.483 174.900 -0.216 0.000 1.096 136 G CA -0.682 44.384 45.100 -0.056 0.000 0.950 136 G HN 0.151 nan 8.290 nan 0.000 0.428 137 I N 1.950 122.193 120.570 -0.544 0.000 2.286 137 I HA -0.159 4.016 4.170 0.010 0.000 0.248 137 I C 2.288 178.254 176.117 -0.252 0.000 1.115 137 I CA 1.739 62.615 61.300 -0.707 0.000 1.392 137 I CB 0.198 37.646 38.000 -0.921 0.000 1.065 137 I HN 0.604 nan 8.210 nan 0.000 0.418 138 D N 0.319 120.619 120.400 -0.167 0.000 2.144 138 D HA -0.175 4.471 4.640 0.010 0.000 0.199 138 D C 2.079 178.407 176.300 0.046 0.000 0.984 138 D CA 1.335 55.299 54.000 -0.059 0.000 0.834 138 D CB -1.013 39.749 40.800 -0.064 0.000 0.955 138 D HN 0.293 nan 8.370 nan 0.000 0.465 139 V N 0.657 120.597 119.914 0.043 0.000 2.295 139 V HA -0.210 3.916 4.120 0.010 0.000 0.246 139 V C 2.828 179.071 176.094 0.249 0.000 1.049 139 V CA 1.315 63.687 62.300 0.120 0.000 1.024 139 V CB -0.398 31.495 31.823 0.116 0.000 0.648 139 V HN 0.135 nan 8.190 nan 0.000 0.447 140 V N 0.337 120.384 119.914 0.223 0.000 2.295 140 V HA -0.243 3.883 4.120 0.010 0.000 0.246 140 V C 2.689 178.945 176.094 0.269 0.000 1.049 140 V CA 2.058 64.557 62.300 0.331 0.000 1.024 140 V CB -1.101 30.877 31.823 0.258 0.000 0.648 140 V HN 0.560 nan 8.190 nan 0.000 0.447 141 A N -0.802 122.121 122.820 0.171 0.000 1.969 141 A HA -0.272 4.054 4.320 0.010 0.000 0.218 141 A C 2.059 179.756 177.584 0.188 0.000 1.169 141 A CA 2.027 54.159 52.037 0.157 0.000 0.635 141 A CB -0.858 18.172 19.000 0.050 0.000 0.810 141 A HN 0.781 nan 8.150 nan 0.000 0.445 142 H N -0.290 118.836 119.070 0.094 0.000 2.319 142 H HA -0.137 4.425 4.556 0.010 0.000 0.299 142 H C 1.994 177.366 175.328 0.074 0.000 1.092 142 H CA 1.932 58.021 56.048 0.069 0.000 1.302 142 H CB 0.155 29.975 29.762 0.096 0.000 1.373 142 H HN 0.381 nan 8.280 nan 0.000 0.497 143 E N 0.422 120.843 120.200 0.368 0.000 2.028 143 E HA -0.139 4.217 4.350 0.010 0.000 0.191 143 E C 2.367 179.051 176.600 0.140 0.000 0.988 143 E CA 0.695 57.294 56.400 0.332 0.000 0.799 143 E CB -0.675 29.164 29.700 0.231 0.000 0.755 143 E HN 0.388 nan 8.360 nan 0.000 0.447 144 L N 1.412 122.703 121.223 0.114 0.000 2.079 144 L HA -0.128 4.218 4.340 0.010 0.000 0.210 144 L C 2.109 178.868 176.870 -0.185 0.000 1.081 144 L CA 1.870 56.685 54.840 -0.041 0.000 0.752 144 L CB -1.074 41.053 42.059 0.113 0.000 0.896 144 L HN 0.069 nan 8.230 nan 0.000 0.433 145 T N -1.432 113.091 114.554 -0.052 0.000 2.833 145 T HA -0.182 4.174 4.350 0.010 0.000 0.269 145 T C 1.740 176.306 174.700 -0.224 0.000 1.054 145 T CA 1.286 63.332 62.100 -0.091 0.000 1.135 145 T CB -0.387 68.501 68.868 0.032 0.000 0.869 145 T HN 0.447 nan 8.240 nan 0.000 0.466 146 H N 0.841 119.778 119.070 -0.221 0.000 2.387 146 H HA 0.059 4.621 4.556 0.011 0.000 0.299 146 H C 2.534 177.535 175.328 -0.545 0.000 1.090 146 H CA 1.349 57.236 56.048 -0.269 0.000 1.332 146 H CB -0.431 29.245 29.762 -0.143 0.000 1.386 146 H HN 0.411 nan 8.280 nan 0.000 0.516 147 A N 0.476 122.754 122.820 -0.903 0.000 1.877 147 A HA -0.111 4.215 4.320 0.010 0.000 0.216 147 A C 2.855 180.221 177.584 -0.364 0.000 1.186 147 A CA 1.540 52.860 52.037 -1.195 0.000 0.620 147 A CB -0.869 16.864 19.000 -2.112 0.000 0.822 147 A HN 0.211 nan 8.150 nan 0.000 0.443 148 V N -0.145 119.582 119.914 -0.311 0.000 2.324 148 V HA -0.273 3.853 4.120 0.010 0.000 0.250 148 V C 2.747 178.793 176.094 -0.080 0.000 1.060 148 V CA 2.584 64.768 62.300 -0.193 0.000 1.042 148 V CB -1.345 30.254 31.823 -0.373 0.000 0.650 148 V HN 0.613 nan 8.190 nan 0.000 0.450 149 T N -0.481 114.025 114.554 -0.080 0.000 2.708 149 T HA -0.185 4.171 4.350 0.010 0.000 0.266 149 T C 1.655 176.363 174.700 0.014 0.000 1.037 149 T CA 1.708 63.802 62.100 -0.010 0.000 1.146 149 T CB -0.403 68.484 68.868 0.032 0.000 0.865 149 T HN 0.486 nan 8.240 nan 0.000 0.435 150 D N 0.145 120.545 120.400 -0.000 0.000 2.144 150 D HA -0.052 4.594 4.640 0.010 0.000 0.199 150 D C 1.494 177.766 176.300 -0.046 0.000 0.984 150 D CA 1.052 55.047 54.000 -0.008 0.000 0.834 150 D CB -0.313 40.484 40.800 -0.005 0.000 0.955 150 D HN 0.478 nan 8.370 nan 0.000 0.465 151 Y N 0.264 120.557 120.300 -0.013 0.000 2.546 151 Y HA -0.033 4.523 4.550 0.010 0.000 0.287 151 Y C 2.084 177.968 175.900 -0.027 0.000 1.158 151 Y CA 0.906 59.012 58.100 0.010 0.000 1.307 151 Y CB 0.253 38.736 38.460 0.039 0.000 1.036 151 Y HN 0.058 nan 8.280 nan 0.000 0.532 152 T N -4.642 109.951 114.554 0.066 0.000 3.066 152 T HA 0.308 4.664 4.350 0.010 0.000 0.176 152 T C 2.088 176.778 174.700 -0.017 0.000 0.826 152 T CA 0.332 62.431 62.100 -0.001 0.000 1.280 152 T CB -0.779 68.050 68.868 -0.065 0.000 2.214 152 T HN -0.081 nan 8.240 nan 0.000 0.399 153 A N 1.055 123.863 122.820 -0.019 0.000 1.972 153 A HA 0.412 4.738 4.320 0.010 0.000 0.219 153 A C 2.208 179.802 177.584 0.016 0.000 1.169 153 A CA 1.695 53.731 52.037 -0.002 0.000 0.635 153 A CB -1.681 17.328 19.000 0.016 0.000 0.810 153 A HN 1.987 nan 8.150 nan 0.000 0.446 154 G N -1.285 107.528 108.800 0.022 0.000 2.160 154 G HA2 -0.233 3.733 3.960 0.010 0.000 0.251 154 G HA3 -0.233 3.733 3.960 0.010 0.000 0.251 154 G C 0.092 175.027 174.900 0.058 0.000 1.008 154 G CA 0.199 45.314 45.100 0.026 0.000 0.724 154 G HN 0.554 nan 8.290 nan 0.000 0.514 155 L N 0.270 121.544 121.223 0.085 0.000 2.700 155 L HA 0.048 4.394 4.340 0.010 0.000 0.276 155 L C 1.535 178.493 176.870 0.146 0.000 1.200 155 L CA 0.150 55.060 54.840 0.117 0.000 0.951 155 L CB 0.114 42.261 42.059 0.147 0.000 1.226 155 L HN 0.214 nan 8.230 nan 0.000 0.489 156 I N 3.590 124.234 120.570 0.123 0.000 2.752 156 I HA -0.173 4.003 4.170 0.010 0.000 0.287 156 I C 0.406 176.642 176.117 0.199 0.000 1.188 156 I CA 0.175 61.557 61.300 0.137 0.000 1.427 156 I CB 0.163 38.218 38.000 0.091 0.000 1.365 156 I HN 0.441 nan 8.210 nan 0.000 0.585 157 Y N 6.563 126.895 120.300 0.054 0.000 3.040 157 Y HA 0.135 4.691 4.550 0.010 0.000 0.392 157 Y C 0.148 176.079 175.900 0.052 0.000 1.105 157 Y CA -0.319 57.815 58.100 0.056 0.000 1.950 157 Y CB -0.613 37.872 38.460 0.042 0.000 2.014 157 Y HN 0.530 nan 8.280 nan 0.000 0.433 158 Q N -0.417 119.375 119.800 -0.013 0.000 2.472 158 Q HA 0.388 4.734 4.340 0.010 0.000 0.281 158 Q C -0.402 175.580 176.000 -0.031 0.000 0.997 158 Q CA -1.113 54.656 55.803 -0.057 0.000 0.828 158 Q CB 1.228 29.967 28.738 0.001 0.000 1.443 158 Q HN 0.190 nan 8.270 nan 0.000 0.390 159 N N 0.690 119.368 118.700 -0.038 0.000 1.202 159 N HA -0.290 4.456 4.740 0.010 0.000 0.108 159 N C 0.558 176.049 175.510 -0.032 0.000 0.816 159 N CA 1.559 54.586 53.050 -0.039 0.000 0.848 159 N CB -0.793 37.668 38.487 -0.043 0.000 0.972 159 N HN 0.912 nan 8.380 nan 0.000 0.645 160 E N 0.465 120.619 120.200 -0.076 0.000 2.072 160 E HA -0.121 4.235 4.350 0.010 0.000 0.191 160 E C 1.943 178.643 176.600 0.166 0.000 0.985 160 E CA 1.776 58.117 56.400 -0.098 0.000 0.801 160 E CB -0.190 29.320 29.700 -0.316 0.000 0.750 160 E HN 0.638 nan 8.360 nan 0.000 0.452 161 S N 0.349 116.119 115.700 0.118 0.000 2.399 161 S HA -0.100 4.376 4.470 0.010 0.000 0.231 161 S C 2.154 176.851 174.600 0.161 0.000 1.022 161 S CA 1.043 59.337 58.200 0.157 0.000 0.983 161 S CB -0.552 62.715 63.200 0.112 0.000 0.803 161 S HN 0.305 nan 8.310 nan 0.000 0.480 162 G N 1.292 110.150 108.800 0.096 0.000 2.403 162 G HA2 0.167 4.133 3.960 0.010 0.000 0.216 162 G HA3 0.167 4.133 3.960 0.010 0.000 0.216 162 G C 1.630 176.550 174.900 0.035 0.000 1.154 162 G CA 0.586 45.698 45.100 0.020 0.000 0.784 162 G HN 0.758 nan 8.290 nan 0.000 0.538 163 A N 0.676 123.574 122.820 0.130 0.000 1.969 163 A HA 0.107 4.433 4.320 0.010 0.000 0.218 163 A C 2.345 180.072 177.584 0.238 0.000 1.169 163 A CA 1.045 53.210 52.037 0.214 0.000 0.635 163 A CB -0.279 18.971 19.000 0.417 0.000 0.810 163 A HN 0.383 nan 8.150 nan 0.000 0.445 164 I N -0.020 120.727 120.570 0.296 0.000 2.202 164 I HA -0.241 3.935 4.170 0.010 0.000 0.242 164 I C 2.501 178.723 176.117 0.176 0.000 1.091 164 I CA 1.305 62.733 61.300 0.212 0.000 1.368 164 I CB -0.481 37.659 38.000 0.232 0.000 1.058 164 I HN 0.398 nan 8.210 nan 0.000 0.410 165 N N 1.179 119.996 118.700 0.195 0.000 2.061 165 N HA -0.253 4.493 4.740 0.010 0.000 0.193 165 N C 1.779 177.385 175.510 0.161 0.000 1.030 165 N CA 1.795 54.974 53.050 0.215 0.000 0.856 165 N CB -0.102 38.588 38.487 0.337 0.000 1.023 165 N HN 0.253 nan 8.380 nan 0.000 0.424 166 E N 0.574 120.883 120.200 0.183 0.000 2.051 166 E HA -0.067 4.289 4.350 0.010 0.000 0.192 166 E C 1.909 178.543 176.600 0.057 0.000 0.991 166 E CA 1.089 57.568 56.400 0.133 0.000 0.799 166 E CB -0.582 29.162 29.700 0.074 0.000 0.748 166 E HN 0.487 nan 8.360 nan 0.000 0.449 167 A N 1.487 124.353 122.820 0.077 0.000 1.902 167 A HA -0.164 4.162 4.320 0.010 0.000 0.217 167 A C 2.209 179.792 177.584 -0.001 0.000 1.181 167 A CA 1.069 53.132 52.037 0.044 0.000 0.623 167 A CB -0.491 18.530 19.000 0.035 0.000 0.818 167 A HN 0.156 nan 8.150 nan 0.000 0.443 168 I N 0.165 120.764 120.570 0.048 0.000 2.151 168 I HA -0.209 3.967 4.170 0.010 0.000 0.243 168 I C 2.583 178.719 176.117 0.031 0.000 1.080 168 I CA 1.875 63.233 61.300 0.095 0.000 1.339 168 I CB -1.451 36.667 38.000 0.197 0.000 1.039 168 I HN 0.236 nan 8.210 nan 0.000 0.409 169 S N 0.291 115.879 115.700 -0.187 0.000 2.402 169 S HA -0.151 4.325 4.470 0.010 0.000 0.229 169 S C 1.544 176.013 174.600 -0.218 0.000 1.021 169 S CA 1.092 59.027 58.200 -0.443 0.000 0.974 169 S CB -0.119 62.248 63.200 -1.388 0.000 0.800 169 S HN 0.423 nan 8.310 nan 0.000 0.484 170 D N 1.219 121.587 120.400 -0.054 0.000 2.149 170 D HA 0.060 4.706 4.640 0.010 0.000 0.201 170 D C 1.813 178.116 176.300 0.005 0.000 0.972 170 D CA 0.650 54.724 54.000 0.124 0.000 0.835 170 D CB -0.234 40.662 40.800 0.160 0.000 0.966 170 D HN 0.352 nan 8.370 nan 0.000 0.476 171 I N -0.008 120.495 120.570 -0.112 0.000 2.179 171 I HA -0.257 3.919 4.170 0.010 0.000 0.242 171 I C 1.917 177.830 176.117 -0.339 0.000 1.088 171 I CA 0.931 62.061 61.300 -0.284 0.000 1.357 171 I CB -0.166 37.497 38.000 -0.562 0.000 1.051 171 I HN -0.104 nan 8.210 nan 0.000 0.409 172 F N 0.734 120.651 119.950 -0.055 0.000 2.367 172 F HA 0.041 4.573 4.527 0.008 0.000 0.298 172 F C 2.456 178.140 175.800 -0.193 0.000 1.094 172 F CA 0.942 58.871 58.000 -0.117 0.000 1.409 172 F CB -1.217 37.792 39.000 0.015 0.000 1.064 172 F HN -0.016 nan 8.300 nan 0.000 0.528 173 G N -0.813 108.016 108.800 0.050 0.000 2.418 173 G HA2 -0.221 3.745 3.960 0.010 0.000 0.217 173 G HA3 -0.221 3.745 3.960 0.010 0.000 0.217 173 G C 1.787 176.641 174.900 -0.077 0.000 1.158 173 G CA 1.557 46.668 45.100 0.019 0.000 0.771 173 G HN 0.279 nan 8.290 nan 0.000 0.545 174 T N 1.206 115.701 114.554 -0.097 0.000 2.812 174 T HA 0.030 4.386 4.350 0.010 0.000 0.264 174 T C 2.433 177.044 174.700 -0.147 0.000 1.042 174 T CA 0.663 62.664 62.100 -0.164 0.000 1.140 174 T CB -0.185 68.554 68.868 -0.215 0.000 0.870 174 T HN 0.136 nan 8.240 nan 0.000 0.445 175 L N 0.824 121.931 121.223 -0.193 0.000 2.083 175 L HA -0.084 4.262 4.340 0.010 0.000 0.209 175 L C 2.579 179.290 176.870 -0.265 0.000 1.083 175 L CA 0.890 55.625 54.840 -0.176 0.000 0.752 175 L CB -0.671 41.318 42.059 -0.116 0.000 0.899 175 L HN 0.169 nan 8.230 nan 0.000 0.433 176 V N -0.191 119.463 119.914 -0.434 0.000 2.379 176 V HA -0.263 3.863 4.120 0.010 0.000 0.245 176 V C 2.453 178.490 176.094 -0.094 0.000 1.044 176 V CA 1.773 63.846 62.300 -0.380 0.000 1.036 176 V CB -0.359 31.247 31.823 -0.362 0.000 0.664 176 V HN 0.483 nan 8.190 nan 0.000 0.453 177 E N -0.219 119.897 120.200 -0.140 0.000 2.085 177 E HA -0.255 4.101 4.350 0.010 0.000 0.194 177 E C 2.060 178.557 176.600 -0.172 0.000 0.994 177 E CA 1.756 58.044 56.400 -0.186 0.000 0.801 177 E CB -0.184 29.345 29.700 -0.285 0.000 0.743 177 E HN 0.578 nan 8.360 nan 0.000 0.453 178 F N -0.552 119.303 119.950 -0.158 0.000 2.146 178 F HA -0.144 4.390 4.527 0.013 0.000 0.298 178 F C 2.211 178.006 175.800 -0.008 0.000 1.096 178 F CA 1.341 59.275 58.000 -0.110 0.000 1.275 178 F CB -0.580 38.326 39.000 -0.156 0.000 1.008 178 F HN 0.165 nan 8.300 nan 0.000 0.480 179 Y N 0.637 120.988 120.300 0.086 0.000 2.165 179 Y HA -0.276 4.278 4.550 0.007 0.000 0.286 179 Y C 2.306 178.235 175.900 0.049 0.000 1.155 179 Y CA 1.452 59.599 58.100 0.078 0.000 1.164 179 Y CB -0.681 37.836 38.460 0.095 0.000 0.978 179 Y HN -0.013 nan 8.280 nan 0.000 0.513 180 A N -0.038 122.809 122.820 0.044 0.000 2.014 180 A HA -0.093 4.233 4.320 0.010 0.000 0.218 180 A C 1.200 178.750 177.584 -0.057 0.000 1.163 180 A CA 0.987 53.003 52.037 -0.034 0.000 0.652 180 A CB -0.620 18.415 19.000 0.058 0.000 0.808 180 A HN 0.656 nan 8.150 nan 0.000 0.449 181 N N -2.459 116.207 118.700 -0.056 0.000 2.738 181 N HA -0.178 4.568 4.740 0.010 0.000 0.249 181 N C -0.245 175.225 175.510 -0.066 0.000 1.047 181 N CA 1.433 54.448 53.050 -0.058 0.000 0.707 181 N CB -1.878 36.593 38.487 -0.026 0.000 0.937 181 N HN 0.796 nan 8.380 nan 0.000 0.545 182 K N 1.279 121.626 120.400 -0.089 0.000 2.464 182 K HA 0.567 4.893 4.320 0.010 0.000 0.252 182 K C 0.650 177.179 176.600 -0.119 0.000 1.000 182 K CA -0.040 56.204 56.287 -0.073 0.000 0.951 182 K CB 0.153 32.633 32.500 -0.032 0.000 1.183 182 K HN 0.399 nan 8.250 nan 0.000 0.445 183 N N 1.530 120.163 118.700 -0.112 0.000 2.725 183 N HA -0.105 4.641 4.740 0.010 0.000 0.251 183 N C -2.284 173.079 175.510 -0.245 0.000 1.031 183 N CA 1.009 53.979 53.050 -0.133 0.000 0.720 183 N CB -1.182 37.250 38.487 -0.091 0.000 0.930 183 N HN 0.703 nan 8.380 nan 0.000 0.543 184 P HA 0.243 nan 4.420 nan 0.000 0.274 184 P C -0.103 176.745 177.300 -0.754 0.000 1.231 184 P CA 0.321 62.937 63.100 -0.806 0.000 0.790 184 P CB 0.895 31.728 31.700 -1.445 0.000 0.951 185 D N -0.591 119.362 120.400 -0.745 0.000 2.759 185 D HA 0.271 4.917 4.640 0.010 0.000 0.321 185 D C -1.085 175.072 176.300 -0.239 0.000 1.267 185 D CA -0.623 53.195 54.000 -0.303 0.000 0.933 185 D CB -0.086 40.665 40.800 -0.082 0.000 1.431 185 D HN 0.244 nan 8.370 nan 0.000 0.504 186 W N 0.217 121.588 121.300 0.119 0.000 3.151 186 W HA 0.326 4.990 4.660 0.006 0.000 0.424 186 W C -0.161 176.377 176.519 0.032 0.000 1.012 186 W CA -0.385 57.037 57.345 0.129 0.000 2.018 186 W CB 0.524 30.061 29.460 0.129 0.000 1.087 186 W HN 0.052 nan 8.180 nan 0.000 0.740 187 E N 0.669 120.949 120.200 0.133 0.000 2.222 187 E HA 0.404 4.760 4.350 0.010 0.000 0.267 187 E C -0.279 176.342 176.600 0.034 0.000 0.963 187 E CA -0.848 55.611 56.400 0.098 0.000 0.837 187 E CB 2.399 32.155 29.700 0.093 0.000 1.183 187 E HN -0.196 nan 8.360 nan 0.000 0.403 188 I N 0.636 121.217 120.570 0.018 0.000 2.362 188 I HA 0.258 4.434 4.170 0.010 0.000 0.289 188 I C 1.145 177.234 176.117 -0.047 0.000 0.994 188 I CA -0.143 61.151 61.300 -0.010 0.000 1.158 188 I CB 0.489 38.495 38.000 0.010 0.000 1.315 188 I HN 0.826 nan 8.210 nan 0.000 0.451 189 G N 5.384 114.176 108.800 -0.014 0.000 2.162 189 G HA2 -0.267 3.699 3.960 0.010 0.000 0.260 189 G HA3 -0.267 3.699 3.960 0.010 0.000 0.260 189 G C 0.987 175.934 174.900 0.079 0.000 0.976 189 G CA 0.534 45.660 45.100 0.043 0.000 0.655 189 G HN 0.741 nan 8.290 nan 0.000 0.533 190 E N 0.830 121.051 120.200 0.035 0.000 2.209 190 E HA -0.148 4.208 4.350 0.010 0.000 0.196 190 E C 1.268 177.913 176.600 0.075 0.000 0.993 190 E CA 1.598 58.038 56.400 0.066 0.000 0.819 190 E CB -0.370 29.353 29.700 0.037 0.000 0.745 190 E HN 0.431 nan 8.360 nan 0.000 0.477 191 D N 0.884 121.316 120.400 0.054 0.000 2.269 191 D HA -0.059 4.587 4.640 0.010 0.000 0.208 191 D C 1.825 178.182 176.300 0.096 0.000 0.963 191 D CA 1.479 55.510 54.000 0.050 0.000 0.864 191 D CB 0.487 41.296 40.800 0.015 0.000 0.936 191 D HN 0.356 nan 8.370 nan 0.000 0.505 192 V N -2.889 117.125 119.914 0.167 0.000 3.432 192 V HA 0.244 4.370 4.120 0.010 0.000 0.298 192 V C 0.095 176.392 176.094 0.339 0.000 1.464 192 V CA -0.702 61.744 62.300 0.243 0.000 1.046 192 V CB -0.723 31.266 31.823 0.276 0.000 0.887 192 V HN -0.111 nan 8.190 nan 0.000 0.441 193 Y N 3.571 123.906 120.300 0.059 0.000 2.308 193 Y HA 0.482 5.039 4.550 0.010 0.000 0.329 193 Y C 1.138 176.925 175.900 -0.187 0.000 1.111 193 Y CA 0.090 58.060 58.100 -0.216 0.000 1.179 193 Y CB 0.768 39.071 38.460 -0.262 0.000 1.201 193 Y HN 0.591 nan 8.280 nan 0.000 0.483 194 T N 5.503 119.607 114.554 -0.751 0.000 2.587 194 T HA -0.131 4.225 4.350 0.010 0.000 0.493 194 T C -1.916 172.618 174.700 -0.276 0.000 0.797 194 T CA 0.062 61.801 62.100 -0.601 0.000 2.583 194 T CB -1.023 67.340 68.868 -0.842 0.000 1.650 194 T HN 0.670 nan 8.240 nan 0.000 0.477 195 P HA -0.064 nan 4.420 nan 0.000 0.218 195 P C 1.673 178.930 177.300 -0.072 0.000 1.146 195 P CA 1.645 64.702 63.100 -0.071 0.000 0.813 195 P CB -0.441 31.242 31.700 -0.030 0.000 0.778 196 G N -1.429 107.312 108.800 -0.098 0.000 2.985 196 G HA2 0.198 4.164 3.960 0.010 0.000 0.209 196 G HA3 0.198 4.164 3.960 0.010 0.000 0.209 196 G C 0.307 175.160 174.900 -0.078 0.000 1.165 196 G CA 0.059 45.114 45.100 -0.074 0.000 0.776 196 G HN 0.196 nan 8.290 nan 0.000 0.541 197 I N 1.490 121.996 120.570 -0.107 0.000 2.439 197 I HA 0.281 4.457 4.170 0.010 0.000 0.285 197 I C 0.246 176.331 176.117 -0.053 0.000 1.021 197 I CA -0.970 60.280 61.300 -0.083 0.000 1.091 197 I CB 1.996 39.926 38.000 -0.115 0.000 1.242 197 I HN 0.006 nan 8.210 nan 0.000 0.439 198 S N 3.617 119.304 115.700 -0.021 0.000 2.592 198 S HA 0.631 5.107 4.470 0.010 0.000 0.271 198 S C 1.184 175.799 174.600 0.024 0.000 1.326 198 S CA 0.112 58.312 58.200 0.001 0.000 1.024 198 S CB 1.241 64.443 63.200 0.003 0.000 0.921 198 S HN 1.482 nan 8.310 nan 0.000 0.527 199 G N 1.207 110.032 108.800 0.042 0.000 2.168 199 G HA2 -0.225 3.741 3.960 0.010 0.000 0.263 199 G HA3 -0.225 3.741 3.960 0.010 0.000 0.263 199 G C -0.245 174.731 174.900 0.126 0.000 0.977 199 G CA 0.475 45.616 45.100 0.069 0.000 0.659 199 G HN 1.176 nan 8.290 nan 0.000 0.533 200 D N -0.191 120.294 120.400 0.142 0.000 2.494 200 D HA 0.815 5.461 4.640 0.010 0.000 0.259 200 D C 0.375 176.787 176.300 0.186 0.000 1.109 200 D CA -0.015 54.133 54.000 0.247 0.000 1.040 200 D CB 1.400 42.342 40.800 0.237 0.000 1.175 200 D HN 1.012 nan 8.370 nan 0.000 0.584 201 S N -1.415 114.244 115.700 -0.068 0.000 2.661 201 S HA 0.281 4.757 4.470 0.010 0.000 0.268 201 S C 0.263 174.248 174.600 -1.026 0.000 1.162 201 S CA -0.769 57.250 58.200 -0.302 0.000 0.817 201 S CB 0.482 63.593 63.200 -0.148 0.000 1.141 201 S HN 0.198 nan 8.310 nan 0.000 0.477 202 L N 0.919 121.607 121.223 -0.891 0.000 2.005 202 L HA 0.334 4.680 4.340 0.010 0.000 0.207 202 L C 1.275 177.794 176.870 -0.585 0.000 1.072 202 L CA 1.749 56.086 54.840 -0.839 0.000 0.744 202 L CB -0.768 41.027 42.059 -0.440 0.000 0.895 202 L HN 0.675 nan 8.230 nan 0.000 0.433 203 R N -2.351 117.951 120.500 -0.331 0.000 2.739 203 R HA 0.490 4.836 4.340 0.010 0.000 0.271 203 R C -1.064 175.350 176.300 0.190 0.000 1.010 203 R CA -0.499 55.607 56.100 0.010 0.000 0.897 203 R CB 1.940 32.276 30.300 0.061 0.000 1.236 203 R HN -0.094 nan 8.270 nan 0.000 0.466 204 S N 1.293 117.181 115.700 0.313 0.000 2.519 204 S HA 0.311 4.787 4.470 0.010 0.000 0.309 204 S C 0.680 175.328 174.600 0.080 0.000 1.100 204 S CA -0.661 57.656 58.200 0.195 0.000 1.059 204 S CB 1.213 64.495 63.200 0.136 0.000 1.008 204 S HN 0.677 nan 8.310 nan 0.000 0.478 205 M N 3.141 122.788 119.600 0.078 0.000 2.349 205 M HA -0.006 4.480 4.480 0.010 0.000 0.266 205 M C 2.116 178.295 176.300 -0.202 0.000 1.076 205 M CA 1.067 56.388 55.300 0.035 0.000 1.126 205 M CB -0.298 32.440 32.600 0.229 0.000 1.392 205 M HN 0.805 nan 8.290 nan 0.000 0.440 206 S N -1.035 114.408 115.700 -0.429 0.000 2.446 206 S HA -0.037 4.439 4.470 0.010 0.000 0.225 206 S C 0.578 174.861 174.600 -0.529 0.000 1.016 206 S CA 0.652 58.228 58.200 -1.040 0.000 0.943 206 S CB 0.018 62.401 63.200 -1.361 0.000 0.786 206 S HN 0.403 nan 8.310 nan 0.000 0.508 207 D N 0.939 121.168 120.400 -0.285 0.000 2.668 207 D HA 0.399 5.045 4.640 0.010 0.000 0.247 207 D C -2.545 173.687 176.300 -0.115 0.000 1.268 207 D CA -1.939 51.949 54.000 -0.186 0.000 0.842 207 D CB 1.217 41.909 40.800 -0.180 0.000 1.399 207 D HN -0.107 nan 8.370 nan 0.000 0.530 208 P HA -0.135 nan 4.420 nan 0.000 0.218 208 P C 1.249 178.558 177.300 0.015 0.000 1.146 208 P CA 1.307 64.421 63.100 0.023 0.000 0.813 208 P CB 0.281 32.014 31.700 0.056 0.000 0.778 209 A N 0.116 122.933 122.820 -0.005 0.000 2.019 209 A HA -0.229 4.097 4.320 0.010 0.000 0.219 209 A C 2.256 179.789 177.584 -0.085 0.000 1.164 209 A CA 1.724 53.758 52.037 -0.005 0.000 0.644 209 A CB -1.174 17.835 19.000 0.015 0.000 0.805 209 A HN 0.187 nan 8.150 nan 0.000 0.449 210 K N -1.306 118.968 120.400 -0.211 0.000 2.113 210 K HA -0.198 4.128 4.320 0.010 0.000 0.208 210 K C 0.112 176.396 176.600 -0.526 0.000 1.047 210 K CA 1.738 57.764 56.287 -0.434 0.000 0.928 210 K CB -0.275 31.836 32.500 -0.648 0.000 0.716 210 K HN 0.541 nan 8.250 nan 0.000 0.446 211 Y N -0.219 120.083 120.300 0.003 0.000 2.774 211 Y HA 0.335 4.890 4.550 0.009 0.000 0.305 211 Y C 0.787 176.689 175.900 0.003 0.000 1.067 211 Y CA -0.373 57.727 58.100 0.000 0.000 1.304 211 Y CB 0.808 39.258 38.460 -0.018 0.000 1.209 211 Y HN 0.288 nan 8.280 nan 0.000 0.543 212 G N 0.040 108.891 108.800 0.086 0.000 2.153 212 G HA2 -0.256 3.710 3.960 0.010 0.000 0.252 212 G HA3 -0.256 3.710 3.960 0.010 0.000 0.252 212 G C -0.369 174.574 174.900 0.072 0.000 0.994 212 G CA 0.147 45.288 45.100 0.067 0.000 0.698 212 G HN 0.320 nan 8.290 nan 0.000 0.521 213 D N 0.842 121.296 120.400 0.090 0.000 2.181 213 D HA 0.502 5.148 4.640 0.010 0.000 0.248 213 D C -1.983 174.386 176.300 0.115 0.000 1.020 213 D CA -1.402 52.658 54.000 0.100 0.000 0.891 213 D CB 1.757 42.627 40.800 0.116 0.000 1.187 213 D HN 0.138 nan 8.370 nan 0.000 0.443 214 P HA 0.113 nan 4.420 nan 0.000 0.271 214 P C -0.206 177.214 177.300 0.200 0.000 1.218 214 P CA -0.185 63.020 63.100 0.174 0.000 0.780 214 P CB 0.872 32.679 31.700 0.179 0.000 0.901 215 D N -1.086 119.480 120.400 0.277 0.000 2.513 215 D HA 0.104 4.750 4.640 0.010 0.000 0.222 215 D C 0.028 176.654 176.300 0.542 0.000 1.210 215 D CA 0.071 54.275 54.000 0.340 0.000 0.825 215 D CB -0.263 40.749 40.800 0.353 0.000 1.037 215 D HN 0.391 nan 8.370 nan 0.000 0.506 216 H N -0.788 118.463 119.070 0.302 0.000 3.046 216 H HA 0.090 4.652 4.556 0.010 0.000 0.363 216 H C -0.854 174.601 175.328 0.213 0.000 1.203 216 H CA -0.586 55.592 56.048 0.216 0.000 1.169 216 H CB 1.387 31.122 29.762 -0.045 0.000 1.851 216 H HN -0.158 nan 8.280 nan 0.000 0.546 217 Y N 2.907 123.112 120.300 -0.158 0.000 2.274 217 Y HA -0.211 4.345 4.550 0.010 0.000 0.290 217 Y C 2.351 178.335 175.900 0.141 0.000 1.145 217 Y CA 2.299 60.428 58.100 0.048 0.000 1.203 217 Y CB 0.133 38.590 38.460 -0.006 0.000 0.984 217 Y HN 0.550 nan 8.280 nan 0.000 0.533 218 S N -0.957 114.942 115.700 0.331 0.000 2.555 218 S HA -0.069 4.407 4.470 0.010 0.000 0.230 218 S C 1.281 175.905 174.600 0.040 0.000 0.978 218 S CA 0.700 58.987 58.200 0.145 0.000 0.934 218 S CB -0.307 62.983 63.200 0.151 0.000 0.766 218 S HN 0.473 nan 8.310 nan 0.000 0.533 219 K N 1.473 121.921 120.400 0.080 0.000 2.399 219 K HA 0.150 4.476 4.320 0.010 0.000 0.204 219 K C 0.341 176.971 176.600 0.050 0.000 1.023 219 K CA -0.367 55.961 56.287 0.068 0.000 1.127 219 K CB 0.414 32.989 32.500 0.127 0.000 0.856 219 K HN 0.544 nan 8.250 nan 0.000 0.514 220 R N 0.651 121.121 120.500 -0.050 0.000 2.590 220 R HA 0.005 4.351 4.340 0.010 0.000 0.274 220 R C -0.705 175.593 176.300 -0.002 0.000 1.061 220 R CA -0.275 55.790 56.100 -0.057 0.000 1.081 220 R CB 0.159 30.274 30.300 -0.310 0.000 0.984 220 R HN -0.050 nan 8.270 nan 0.000 0.448 221 Y N 2.701 122.971 120.300 -0.051 0.000 2.335 221 Y HA 0.121 4.677 4.550 0.010 0.000 0.331 221 Y C 0.194 176.056 175.900 -0.064 0.000 1.094 221 Y CA 0.377 58.455 58.100 -0.038 0.000 1.253 221 Y CB 1.292 39.751 38.460 -0.001 0.000 1.203 221 Y HN 0.832 nan 8.280 nan 0.000 0.508 222 T N 1.712 115.841 114.554 -0.709 0.000 3.275 222 T HA 0.376 4.732 4.350 0.010 0.000 0.298 222 T C 0.689 175.000 174.700 -0.649 0.000 0.988 222 T CA -0.009 61.771 62.100 -0.533 0.000 0.936 222 T CB -0.319 68.368 68.868 -0.302 0.000 1.159 222 T HN 0.789 nan 8.240 nan 0.000 0.519 223 G N 1.690 109.716 108.800 -1.289 0.000 2.525 223 G HA2 0.387 4.353 3.960 0.010 0.000 0.276 223 G HA3 0.387 4.353 3.960 0.010 0.000 0.276 223 G C 1.021 175.764 174.900 -0.261 0.000 1.388 223 G CA 0.296 44.975 45.100 -0.700 0.000 1.050 223 G HN 0.369 nan 8.290 nan 0.000 0.520 224 T N -2.649 111.924 114.554 0.031 0.000 3.022 224 T HA 0.177 4.533 4.350 0.010 0.000 0.250 224 T C 0.746 175.550 174.700 0.175 0.000 1.060 224 T CA -0.083 62.065 62.100 0.080 0.000 1.013 224 T CB 0.208 69.102 68.868 0.044 0.000 0.982 224 T HN 0.301 nan 8.240 nan 0.000 0.508 225 Q N 2.036 122.012 119.800 0.294 0.000 2.454 225 Q HA 0.186 4.532 4.340 0.010 0.000 0.247 225 Q C 0.279 176.372 176.000 0.156 0.000 1.028 225 Q CA 0.327 56.237 55.803 0.178 0.000 0.910 225 Q CB -0.005 28.797 28.738 0.105 0.000 1.276 225 Q HN 0.490 nan 8.270 nan 0.000 0.489 226 D N 0.858 121.311 120.400 0.088 0.000 2.708 226 D HA -0.260 4.386 4.640 0.010 0.000 0.236 226 D C -0.996 175.348 176.300 0.072 0.000 1.146 226 D CA 1.138 55.196 54.000 0.096 0.000 0.662 226 D CB -1.580 39.271 40.800 0.085 0.000 1.059 226 D HN 0.897 nan 8.370 nan 0.000 0.428 227 N N -1.188 117.547 118.700 0.059 0.000 2.735 227 N HA -0.172 4.574 4.740 0.010 0.000 0.248 227 N C 0.800 176.321 175.510 0.018 0.000 1.083 227 N CA 1.351 54.408 53.050 0.012 0.000 0.703 227 N CB -1.188 37.245 38.487 -0.090 0.000 1.005 227 N HN 0.933 nan 8.380 nan 0.000 0.550 228 G N -1.575 107.287 108.800 0.104 0.000 2.149 228 G HA2 0.123 4.089 3.960 0.010 0.000 0.235 228 G HA3 0.123 4.089 3.960 0.010 0.000 0.235 228 G C 0.755 175.783 174.900 0.212 0.000 1.018 228 G CA 0.444 45.614 45.100 0.117 0.000 0.728 228 G HN 1.539 nan 8.290 nan 0.000 0.508 229 G N -2.055 106.901 108.800 0.261 0.000 2.256 229 G HA2 -0.009 3.957 3.960 0.010 0.000 0.272 229 G HA3 -0.009 3.957 3.960 0.010 0.000 0.272 229 G C 1.577 176.532 174.900 0.092 0.000 1.076 229 G CA 1.366 46.584 45.100 0.196 0.000 0.882 229 G HN 2.165 nan 8.290 nan 0.000 0.497 230 V N -3.694 116.205 119.914 -0.025 0.000 2.626 230 V HA -0.017 4.109 4.120 0.010 0.000 0.252 230 V C 1.936 177.941 176.094 -0.148 0.000 1.067 230 V CA 2.386 64.596 62.300 -0.149 0.000 1.081 230 V CB -0.588 30.960 31.823 -0.457 0.000 0.686 230 V HN 0.508 nan 8.190 nan 0.000 0.468 231 H N -0.736 118.363 119.070 0.049 0.000 2.539 231 H HA 0.431 4.993 4.556 0.010 0.000 0.269 231 H C 1.699 177.068 175.328 0.069 0.000 0.980 231 H CA 0.931 57.031 56.048 0.086 0.000 1.152 231 H CB 0.216 30.022 29.762 0.073 0.000 1.407 231 H HN 0.440 nan 8.280 nan 0.000 0.564 232 I N -0.484 120.171 120.570 0.142 0.000 2.900 232 I HA -0.084 4.092 4.170 0.010 0.000 0.251 232 I C 1.463 177.670 176.117 0.150 0.000 1.102 232 I CA 0.180 61.543 61.300 0.104 0.000 1.457 232 I CB 0.095 38.099 38.000 0.006 0.000 1.285 232 I HN 0.091 nan 8.210 nan 0.000 0.459 233 N N 1.166 119.978 118.700 0.186 0.000 2.453 233 N HA -0.119 4.627 4.740 0.010 0.000 0.183 233 N C 1.898 177.599 175.510 0.319 0.000 1.041 233 N CA 1.439 54.654 53.050 0.275 0.000 0.900 233 N CB -0.322 38.334 38.487 0.282 0.000 0.961 233 N HN 0.376 nan 8.380 nan 0.000 0.443 234 S N -0.607 115.223 115.700 0.217 0.000 2.442 234 S HA -0.070 4.406 4.470 0.010 0.000 0.236 234 S C 2.102 176.771 174.600 0.115 0.000 1.007 234 S CA 1.048 59.344 58.200 0.160 0.000 0.965 234 S CB -0.847 62.433 63.200 0.133 0.000 0.773 234 S HN 0.332 nan 8.310 nan 0.000 0.504 235 G N 1.755 110.636 108.800 0.134 0.000 2.448 235 G HA2 -0.069 3.897 3.960 0.010 0.000 0.219 235 G HA3 -0.069 3.897 3.960 0.010 0.000 0.219 235 G C 1.285 176.231 174.900 0.077 0.000 1.127 235 G CA 0.897 46.058 45.100 0.102 0.000 0.766 235 G HN 0.597 nan 8.290 nan 0.000 0.552 236 I N 0.627 121.270 120.570 0.121 0.000 2.252 236 I HA -0.089 4.087 4.170 0.010 0.000 0.245 236 I C 2.315 178.383 176.117 -0.081 0.000 1.102 236 I CA 0.508 61.865 61.300 0.096 0.000 1.385 236 I CB -0.042 38.129 38.000 0.285 0.000 1.064 236 I HN 0.045 nan 8.210 nan 0.000 0.414 237 I N 0.570 121.036 120.570 -0.172 0.000 2.353 237 I HA -0.177 3.999 4.170 0.010 0.000 0.248 237 I C 2.147 178.174 176.117 -0.149 0.000 1.119 237 I CA 1.200 62.368 61.300 -0.218 0.000 1.417 237 I CB -1.687 36.182 38.000 -0.218 0.000 1.078 237 I HN 0.254 nan 8.210 nan 0.000 0.421 238 N N 1.417 120.069 118.700 -0.080 0.000 2.069 238 N HA -0.237 4.509 4.740 0.010 0.000 0.191 238 N C 1.854 177.316 175.510 -0.080 0.000 1.031 238 N CA 1.337 54.354 53.050 -0.055 0.000 0.852 238 N CB -0.318 38.180 38.487 0.018 0.000 1.018 238 N HN 0.270 nan 8.380 nan 0.000 0.423 239 K N 1.102 121.443 120.400 -0.099 0.000 2.032 239 K HA 0.022 4.348 4.320 0.010 0.000 0.209 239 K C 1.816 178.300 176.600 -0.193 0.000 1.048 239 K CA 1.492 57.691 56.287 -0.146 0.000 0.927 239 K CB -0.676 31.721 32.500 -0.172 0.000 0.712 239 K HN 0.122 nan 8.250 nan 0.000 0.441 240 A N 0.495 123.156 122.820 -0.265 0.000 1.908 240 A HA -0.106 4.220 4.320 0.010 0.000 0.218 240 A C 2.386 179.776 177.584 -0.323 0.000 1.181 240 A CA 2.236 54.029 52.037 -0.407 0.000 0.627 240 A CB -1.136 17.382 19.000 -0.803 0.000 0.818 240 A HN 0.468 nan 8.150 nan 0.000 0.445 241 A N -1.526 121.126 122.820 -0.280 0.000 1.873 241 A HA -0.085 4.241 4.320 0.010 0.000 0.215 241 A C 2.152 179.572 177.584 -0.275 0.000 1.186 241 A CA 1.618 53.466 52.037 -0.315 0.000 0.616 241 A CB -0.873 17.849 19.000 -0.462 0.000 0.823 241 A HN 0.776 nan 8.150 nan 0.000 0.442 242 Y N 0.571 120.633 120.300 -0.397 0.000 2.165 242 Y HA -0.190 4.367 4.550 0.013 0.000 0.286 242 Y C 1.905 177.467 175.900 -0.563 0.000 1.155 242 Y CA 1.863 59.547 58.100 -0.693 0.000 1.164 242 Y CB -0.283 37.795 38.460 -0.637 0.000 0.978 242 Y HN 0.220 nan 8.280 nan 0.000 0.513 243 L N -0.396 120.584 121.223 -0.405 0.000 2.027 243 L HA -0.233 4.113 4.340 0.010 0.000 0.206 243 L C 2.476 179.130 176.870 -0.360 0.000 1.074 243 L CA 1.541 56.144 54.840 -0.395 0.000 0.745 243 L CB -0.611 41.318 42.059 -0.217 0.000 0.898 243 L HN 0.262 nan 8.230 nan 0.000 0.433 244 I N -0.843 119.573 120.570 -0.257 0.000 2.185 244 I HA -0.383 3.793 4.170 0.010 0.000 0.246 244 I C 2.820 178.817 176.117 -0.199 0.000 1.088 244 I CA 1.702 62.910 61.300 -0.154 0.000 1.347 244 I CB -0.328 37.655 38.000 -0.027 0.000 1.041 244 I HN 0.261 nan 8.210 nan 0.000 0.415 245 S N -0.249 115.270 115.700 -0.301 0.000 2.348 245 S HA -0.116 4.360 4.470 0.010 0.000 0.219 245 S C 1.892 176.260 174.600 -0.388 0.000 1.033 245 S CA 0.996 59.028 58.200 -0.281 0.000 0.974 245 S CB 0.077 63.149 63.200 -0.214 0.000 0.868 245 S HN 0.363 nan 8.310 nan 0.000 0.459 246 Q N 0.379 119.761 119.800 -0.697 0.000 2.352 246 Q HA 0.322 4.668 4.340 0.010 0.000 0.212 246 Q C 1.194 176.900 176.000 -0.491 0.000 0.888 246 Q CA 0.581 55.974 55.803 -0.682 0.000 0.934 246 Q CB 0.200 28.202 28.738 -1.226 0.000 1.093 246 Q HN 0.621 nan 8.270 nan 0.000 0.523 247 G N 0.148 108.686 108.800 -0.436 0.000 2.855 247 G HA2 0.099 4.065 3.960 0.010 0.000 0.352 247 G HA3 0.099 4.065 3.960 0.010 0.000 0.352 247 G C 0.077 174.840 174.900 -0.228 0.000 1.415 247 G CA -0.012 44.929 45.100 -0.264 0.000 0.871 247 G HN 0.749 nan 8.290 nan 0.000 0.543 248 G N -2.778 105.953 108.800 -0.115 0.000 2.361 248 G HA2 0.621 4.587 3.960 0.010 0.000 0.305 248 G HA3 0.621 4.587 3.960 0.010 0.000 0.305 248 G C -0.768 174.130 174.900 -0.004 0.000 1.367 248 G CA 0.519 45.590 45.100 -0.050 0.000 0.951 248 G HN 1.736 nan 8.290 nan 0.000 0.615 249 T N 0.497 115.066 114.554 0.024 0.000 2.791 249 T HA 0.582 4.938 4.350 0.010 0.000 0.288 249 T C -0.933 173.824 174.700 0.096 0.000 0.999 249 T CA -0.233 61.897 62.100 0.050 0.000 0.952 249 T CB 1.115 69.997 68.868 0.024 0.000 0.938 249 T HN 0.774 nan 8.240 nan 0.000 0.444 250 H N 2.191 121.265 119.070 0.007 0.000 2.589 250 H HA 0.353 4.915 4.556 0.010 0.000 0.335 250 H C -0.713 174.686 175.328 0.119 0.000 1.019 250 H CA -1.001 55.044 56.048 -0.004 0.000 1.213 250 H CB 0.149 29.941 29.762 0.050 0.000 1.472 250 H HN 0.663 nan 8.280 nan 0.000 0.508 251 Y N 3.145 123.299 120.300 -0.243 0.000 3.108 251 Y HA -0.259 4.296 4.550 0.010 0.000 0.208 251 Y C 1.674 177.529 175.900 -0.074 0.000 1.245 251 Y CA 1.572 59.554 58.100 -0.198 0.000 1.171 251 Y CB -1.553 36.741 38.460 -0.277 0.000 1.331 251 Y HN 1.106 nan 8.280 nan 0.000 0.534 252 G N -2.109 106.724 108.800 0.054 0.000 2.184 252 G HA2 -0.284 3.682 3.960 0.010 0.000 0.264 252 G HA3 -0.284 3.682 3.960 0.010 0.000 0.264 252 G C -0.021 174.918 174.900 0.066 0.000 0.975 252 G CA 0.081 45.212 45.100 0.052 0.000 0.642 252 G HN 0.667 nan 8.290 nan 0.000 0.536 253 V N 1.423 121.397 119.914 0.099 0.000 2.394 253 V HA 0.627 4.753 4.120 0.010 0.000 0.282 253 V C 0.535 176.677 176.094 0.079 0.000 1.031 253 V CA -0.211 62.146 62.300 0.094 0.000 0.881 253 V CB 1.701 33.599 31.823 0.125 0.000 0.982 253 V HN 0.289 nan 8.190 nan 0.000 0.451 254 S N 3.759 119.488 115.700 0.048 0.000 2.508 254 S HA 0.649 5.125 4.470 0.010 0.000 0.284 254 S C -0.331 174.276 174.600 0.012 0.000 1.192 254 S CA -0.476 57.740 58.200 0.026 0.000 1.070 254 S CB 1.561 64.768 63.200 0.012 0.000 1.004 254 S HN 0.484 nan 8.310 nan 0.000 0.493 255 V N 3.755 123.662 119.914 -0.012 0.000 2.487 255 V HA 0.332 4.458 4.120 0.010 0.000 0.298 255 V C -0.323 175.733 176.094 -0.063 0.000 1.028 255 V CA -0.850 61.428 62.300 -0.036 0.000 0.860 255 V CB 1.847 33.634 31.823 -0.060 0.000 0.991 255 V HN 0.673 nan 8.190 nan 0.000 0.427 256 V N 4.352 124.233 119.914 -0.057 0.000 2.415 256 V HA 0.368 4.494 4.120 0.010 0.000 0.267 256 V C 1.225 177.261 176.094 -0.097 0.000 1.042 256 V CA -0.006 62.253 62.300 -0.069 0.000 1.000 256 V CB 0.756 32.549 31.823 -0.051 0.000 1.015 256 V HN 0.992 nan 8.190 nan 0.000 0.478 257 G N 4.247 112.970 108.800 -0.128 0.000 2.491 257 G HA2 0.373 4.339 3.960 0.010 0.000 0.238 257 G HA3 0.373 4.339 3.960 0.010 0.000 0.238 257 G C 0.608 175.431 174.900 -0.129 0.000 1.277 257 G CA -0.272 44.730 45.100 -0.164 0.000 0.851 257 G HN 0.989 nan 8.290 nan 0.000 0.573 258 I N -0.553 119.941 120.570 -0.128 0.000 4.154 258 I HA 0.548 4.724 4.170 0.010 0.000 0.334 258 I C 0.790 176.848 176.117 -0.097 0.000 1.371 258 I CA -0.018 61.213 61.300 -0.115 0.000 1.110 258 I CB -0.054 37.867 38.000 -0.131 0.000 1.085 258 I HN 0.935 nan 8.210 nan 0.000 0.398 259 G N 2.030 110.773 108.800 -0.096 0.000 2.675 259 G HA2 -0.161 3.805 3.960 0.010 0.000 0.686 259 G HA3 -0.161 3.805 3.960 0.010 0.000 0.686 259 G C 0.087 174.972 174.900 -0.025 0.000 1.215 259 G CA -0.349 44.713 45.100 -0.064 0.000 0.777 259 G HN 0.306 nan 8.290 nan 0.000 0.638 260 R N 0.412 120.901 120.500 -0.018 0.000 2.081 260 R HA -0.074 4.272 4.340 0.010 0.000 0.235 260 R C 1.987 178.326 176.300 0.064 0.000 1.131 260 R CA 1.946 58.052 56.100 0.010 0.000 0.960 260 R CB -0.205 30.019 30.300 -0.127 0.000 0.856 260 R HN 0.612 nan 8.270 nan 0.000 0.436 261 D N 0.644 121.078 120.400 0.057 0.000 2.097 261 D HA -0.134 4.512 4.640 0.010 0.000 0.195 261 D C 1.736 178.130 176.300 0.157 0.000 0.989 261 D CA 1.335 55.396 54.000 0.101 0.000 0.827 261 D CB -0.074 40.766 40.800 0.066 0.000 0.966 261 D HN 0.198 nan 8.370 nan 0.000 0.456 262 K N 0.036 120.511 120.400 0.125 0.000 2.097 262 K HA -0.085 4.241 4.320 0.010 0.000 0.205 262 K C 2.147 178.891 176.600 0.240 0.000 1.050 262 K CA 0.323 56.721 56.287 0.184 0.000 0.938 262 K CB -0.251 32.242 32.500 -0.012 0.000 0.718 262 K HN 0.070 nan 8.250 nan 0.000 0.442 263 L N 1.156 122.481 121.223 0.169 0.000 2.012 263 L HA -0.130 4.216 4.340 0.010 0.000 0.210 263 L C 2.177 179.222 176.870 0.293 0.000 1.073 263 L CA 2.215 57.174 54.840 0.199 0.000 0.748 263 L CB -0.955 41.141 42.059 0.061 0.000 0.891 263 L HN 0.186 nan 8.230 nan 0.000 0.431 264 G N -0.905 108.072 108.800 0.294 0.000 2.422 264 G HA2 -0.223 3.743 3.960 0.010 0.000 0.218 264 G HA3 -0.223 3.743 3.960 0.010 0.000 0.218 264 G C 1.659 176.954 174.900 0.659 0.000 1.146 264 G CA 0.667 46.077 45.100 0.516 0.000 0.769 264 G HN 0.326 nan 8.290 nan 0.000 0.547 265 K N -0.041 120.663 120.400 0.507 0.000 2.057 265 K HA 0.059 4.385 4.320 0.010 0.000 0.206 265 K C 2.479 179.332 176.600 0.422 0.000 1.050 265 K CA 0.695 57.257 56.287 0.459 0.000 0.935 265 K CB -0.249 32.457 32.500 0.342 0.000 0.715 265 K HN 0.359 nan 8.250 nan 0.000 0.439 266 I N -0.118 120.706 120.570 0.423 0.000 2.252 266 I HA -0.236 3.940 4.170 0.010 0.000 0.245 266 I C 1.972 178.271 176.117 0.302 0.000 1.102 266 I CA 1.147 62.648 61.300 0.334 0.000 1.385 266 I CB -0.135 38.071 38.000 0.344 0.000 1.064 266 I HN -0.028 nan 8.210 nan 0.000 0.414 267 F N -0.764 119.348 119.950 0.269 0.000 2.367 267 F HA -0.158 4.373 4.527 0.008 0.000 0.298 267 F C 2.303 178.326 175.800 0.372 0.000 1.094 267 F CA 0.994 59.150 58.000 0.261 0.000 1.409 267 F CB -0.592 38.486 39.000 0.129 0.000 1.064 267 F HN 0.031 nan 8.300 nan 0.000 0.528 268 Y N 0.901 121.502 120.300 0.502 0.000 2.145 268 Y HA -0.236 4.320 4.550 0.010 0.000 0.286 268 Y C 2.716 178.666 175.900 0.085 0.000 1.145 268 Y CA 1.888 60.089 58.100 0.169 0.000 1.148 268 Y CB -0.441 37.874 38.460 -0.242 0.000 0.981 268 Y HN -0.077 nan 8.280 nan 0.000 0.507 269 R N 0.098 120.670 120.500 0.120 0.000 2.081 269 R HA -0.149 4.197 4.340 0.010 0.000 0.235 269 R C 2.382 178.676 176.300 -0.010 0.000 1.131 269 R CA 1.340 57.448 56.100 0.014 0.000 0.960 269 R CB -0.572 29.802 30.300 0.124 0.000 0.856 269 R HN 0.435 nan 8.270 nan 0.000 0.436 270 A N 0.842 123.691 122.820 0.048 0.000 1.902 270 A HA -0.169 4.157 4.320 0.010 0.000 0.217 270 A C 2.016 179.597 177.584 -0.006 0.000 1.181 270 A CA 1.298 53.367 52.037 0.053 0.000 0.623 270 A CB -0.608 18.317 19.000 -0.126 0.000 0.818 270 A HN 0.385 nan 8.150 nan 0.000 0.443 271 L N 0.324 121.522 121.223 -0.043 0.000 2.046 271 L HA -0.103 4.243 4.340 0.010 0.000 0.208 271 L C 2.506 179.269 176.870 -0.179 0.000 1.077 271 L CA 2.831 57.632 54.840 -0.064 0.000 0.747 271 L CB -0.593 41.456 42.059 -0.016 0.000 0.896 271 L HN 0.548 nan 8.230 nan 0.000 0.432 272 T N -5.021 109.330 114.554 -0.338 0.000 3.044 272 T HA 0.073 4.429 4.350 0.010 0.000 0.250 272 T C 1.506 176.040 174.700 -0.277 0.000 1.081 272 T CA 0.451 62.345 62.100 -0.344 0.000 1.040 272 T CB 0.135 68.669 68.868 -0.557 0.000 0.962 272 T HN 0.470 nan 8.240 nan 0.000 0.506 273 Q N -1.456 118.156 119.800 -0.313 0.000 2.245 273 Q HA 0.301 4.647 4.340 0.010 0.000 0.250 273 Q C 0.473 176.100 176.000 -0.621 0.000 0.830 273 Q CA 0.086 55.594 55.803 -0.491 0.000 0.950 273 Q CB 0.754 29.087 28.738 -0.676 0.000 1.124 273 Q HN 0.552 nan 8.270 nan 0.000 0.502 274 Y N -0.490 119.757 120.300 -0.088 0.000 2.572 274 Y HA 0.260 4.815 4.550 0.008 0.000 0.274 274 Y C 0.617 176.478 175.900 -0.066 0.000 1.135 274 Y CA -0.360 57.695 58.100 -0.076 0.000 1.230 274 Y CB 0.792 39.197 38.460 -0.090 0.000 1.293 274 Y HN -0.109 nan 8.280 nan 0.000 0.501 275 L N 1.560 122.827 121.223 0.073 0.000 2.467 275 L HA 0.265 4.611 4.340 0.010 0.000 0.270 275 L C 0.665 177.550 176.870 0.025 0.000 1.205 275 L CA 0.113 54.979 54.840 0.043 0.000 0.828 275 L CB 0.600 42.681 42.059 0.037 0.000 1.101 275 L HN 0.189 nan 8.230 nan 0.000 0.479 276 T N -1.866 112.707 114.554 0.032 0.000 2.907 276 T HA 0.413 4.769 4.350 0.010 0.000 0.290 276 T C -2.225 172.496 174.700 0.036 0.000 1.066 276 T CA -1.917 60.198 62.100 0.025 0.000 1.012 276 T CB 1.890 70.771 68.868 0.022 0.000 1.184 276 T HN 0.231 nan 8.240 nan 0.000 0.522 277 P HA -0.049 nan 4.420 nan 0.000 0.218 277 P C 1.248 178.580 177.300 0.053 0.000 1.146 277 P CA 1.347 64.474 63.100 0.044 0.000 0.813 277 P CB -0.148 31.571 31.700 0.032 0.000 0.778 278 T N -6.018 108.561 114.554 0.043 0.000 3.092 278 T HA 0.224 4.580 4.350 0.010 0.000 0.258 278 T C 0.634 175.364 174.700 0.050 0.000 1.031 278 T CA -0.354 61.772 62.100 0.043 0.000 0.925 278 T CB -0.630 68.255 68.868 0.029 0.000 1.036 278 T HN -0.158 nan 8.240 nan 0.000 0.544 279 S N 3.926 119.661 115.700 0.059 0.000 2.558 279 S HA 0.252 4.728 4.470 0.010 0.000 0.291 279 S C 0.589 175.250 174.600 0.101 0.000 1.306 279 S CA -0.496 57.743 58.200 0.065 0.000 1.056 279 S CB 0.112 63.351 63.200 0.065 0.000 0.836 279 S HN 0.865 nan 8.310 nan 0.000 0.504 280 N N 0.696 119.453 118.700 0.095 0.000 2.671 280 N HA 0.416 5.162 4.740 0.010 0.000 0.303 280 N C 0.324 175.999 175.510 0.276 0.000 1.277 280 N CA -0.901 52.235 53.050 0.143 0.000 0.933 280 N CB -0.208 38.309 38.487 0.050 0.000 1.190 280 N HN 0.273 nan 8.380 nan 0.000 0.600 281 F N -0.517 119.450 119.950 0.028 0.000 2.134 281 F HA -0.079 4.455 4.527 0.011 0.000 0.299 281 F C 2.714 178.456 175.800 -0.097 0.000 1.097 281 F CA 1.084 59.095 58.000 0.019 0.000 1.264 281 F CB -1.200 37.822 39.000 0.036 0.000 1.001 281 F HN 0.600 nan 8.300 nan 0.000 0.479 282 S N -0.517 115.221 115.700 0.063 0.000 2.368 282 S HA -0.216 4.260 4.470 0.010 0.000 0.225 282 S C 1.948 176.481 174.600 -0.112 0.000 1.030 282 S CA 1.398 59.550 58.200 -0.080 0.000 0.999 282 S CB -0.224 62.924 63.200 -0.087 0.000 0.844 282 S HN 0.497 nan 8.310 nan 0.000 0.459 283 Q N -0.029 119.740 119.800 -0.051 0.000 2.167 283 Q HA -0.027 4.319 4.340 0.010 0.000 0.202 283 Q C 2.155 178.082 176.000 -0.122 0.000 0.970 283 Q CA 1.227 56.985 55.803 -0.075 0.000 0.855 283 Q CB -0.268 28.457 28.738 -0.022 0.000 0.911 283 Q HN 0.529 nan 8.270 nan 0.000 0.438 284 L N 0.878 122.041 121.223 -0.099 0.000 2.093 284 L HA -0.151 4.195 4.340 0.010 0.000 0.208 284 L C 2.291 178.883 176.870 -0.463 0.000 1.085 284 L CA 1.723 56.456 54.840 -0.178 0.000 0.755 284 L CB -0.412 41.618 42.059 -0.049 0.000 0.904 284 L HN 0.035 nan 8.230 nan 0.000 0.435 285 R N -0.202 119.890 120.500 -0.681 0.000 2.091 285 R HA -0.164 4.182 4.340 0.010 0.000 0.238 285 R C 2.117 178.051 176.300 -0.611 0.000 1.136 285 R CA 1.534 56.954 56.100 -1.134 0.000 0.959 285 R CB -0.454 29.254 30.300 -0.986 0.000 0.856 285 R HN 0.517 nan 8.270 nan 0.000 0.437 286 A N 0.821 123.403 122.820 -0.396 0.000 1.902 286 A HA -0.071 4.255 4.320 0.010 0.000 0.217 286 A C 2.393 179.766 177.584 -0.351 0.000 1.181 286 A CA 1.602 53.455 52.037 -0.307 0.000 0.623 286 A CB -0.756 18.108 19.000 -0.226 0.000 0.818 286 A HN 0.558 nan 8.150 nan 0.000 0.443 287 A N -0.121 122.498 122.820 -0.334 0.000 1.908 287 A HA 0.108 4.434 4.320 0.010 0.000 0.218 287 A C 2.479 179.852 177.584 -0.352 0.000 1.181 287 A CA 2.238 54.065 52.037 -0.350 0.000 0.627 287 A CB -0.942 17.964 19.000 -0.157 0.000 0.818 287 A HN 1.056 nan 8.150 nan 0.000 0.445 288 A N -0.856 121.746 122.820 -0.364 0.000 1.929 288 A HA 0.099 4.425 4.320 0.010 0.000 0.216 288 A C 2.213 179.681 177.584 -0.194 0.000 1.176 288 A CA 1.518 53.368 52.037 -0.313 0.000 0.628 288 A CB -0.774 18.008 19.000 -0.364 0.000 0.816 288 A HN 0.348 nan 8.150 nan 0.000 0.444 289 V N -0.051 119.726 119.914 -0.229 0.000 2.295 289 V HA -0.268 3.858 4.120 0.010 0.000 0.246 289 V C 2.748 178.745 176.094 -0.163 0.000 1.049 289 V CA 2.355 64.564 62.300 -0.151 0.000 1.024 289 V CB -0.655 31.070 31.823 -0.162 0.000 0.648 289 V HN 0.704 nan 8.190 nan 0.000 0.447 290 Q N 0.094 119.719 119.800 -0.291 0.000 2.167 290 Q HA -0.136 4.210 4.340 0.010 0.000 0.202 290 Q C 2.251 178.115 176.000 -0.228 0.000 0.970 290 Q CA 2.086 57.679 55.803 -0.351 0.000 0.855 290 Q CB -0.326 27.981 28.738 -0.718 0.000 0.911 290 Q HN 0.615 nan 8.270 nan 0.000 0.438 291 S N -0.208 115.394 115.700 -0.163 0.000 2.357 291 S HA -0.010 4.466 4.470 0.010 0.000 0.221 291 S C 1.910 176.531 174.600 0.036 0.000 1.031 291 S CA 0.803 59.025 58.200 0.036 0.000 0.982 291 S CB -0.531 62.713 63.200 0.073 0.000 0.853 291 S HN 0.597 nan 8.310 nan 0.000 0.458 292 A N 1.393 124.252 122.820 0.065 0.000 1.908 292 A HA -0.135 4.191 4.320 0.010 0.000 0.218 292 A C 2.299 179.961 177.584 0.131 0.000 1.181 292 A CA 2.136 54.288 52.037 0.192 0.000 0.627 292 A CB -1.393 17.734 19.000 0.211 0.000 0.818 292 A HN 0.469 nan 8.150 nan 0.000 0.445 293 T N 0.251 114.831 114.554 0.044 0.000 2.684 293 T HA -0.143 4.213 4.350 0.010 0.000 0.267 293 T C 1.560 176.260 174.700 0.000 0.000 1.036 293 T CA 1.610 63.724 62.100 0.024 0.000 1.148 293 T CB -0.486 68.371 68.868 -0.018 0.000 0.863 293 T HN 0.487 nan 8.240 nan 0.000 0.436 294 D N 1.088 121.480 120.400 -0.013 0.000 2.116 294 D HA -0.058 4.588 4.640 0.010 0.000 0.193 294 D C 2.031 178.270 176.300 -0.101 0.000 0.998 294 D CA 1.022 55.010 54.000 -0.019 0.000 0.836 294 D CB -0.348 40.474 40.800 0.037 0.000 0.951 294 D HN 0.333 nan 8.370 nan 0.000 0.449 295 L N -1.492 119.593 121.223 -0.230 0.000 2.209 295 L HA -0.047 4.299 4.340 0.010 0.000 0.207 295 L C 1.159 177.641 176.870 -0.648 0.000 1.094 295 L CA 0.701 55.206 54.840 -0.559 0.000 0.790 295 L CB 0.025 41.480 42.059 -1.006 0.000 0.932 295 L HN 0.044 nan 8.230 nan 0.000 0.447 296 Y N -0.810 119.511 120.300 0.035 0.000 2.610 296 Y HA 0.518 5.069 4.550 0.002 0.000 0.254 296 Y C 0.950 176.861 175.900 0.018 0.000 1.110 296 Y CA -0.373 57.743 58.100 0.027 0.000 1.238 296 Y CB 0.452 38.930 38.460 0.029 0.000 1.322 296 Y HN 0.013 nan 8.280 nan 0.000 0.547 297 G N 0.732 109.596 108.800 0.107 0.000 2.777 297 G HA2 -0.186 3.780 3.960 0.010 0.000 0.686 297 G HA3 -0.186 3.780 3.960 0.010 0.000 0.686 297 G C 0.724 175.664 174.900 0.066 0.000 1.177 297 G CA -0.082 45.059 45.100 0.069 0.000 0.775 297 G HN 0.476 nan 8.290 nan 0.000 0.613 298 S N -0.470 115.251 115.700 0.036 0.000 2.440 298 S HA -0.107 4.369 4.470 0.010 0.000 0.238 298 S C 2.119 176.734 174.600 0.025 0.000 1.010 298 S CA 2.414 60.628 58.200 0.023 0.000 0.972 298 S CB -0.238 62.966 63.200 0.007 0.000 0.774 298 S HN 2.309 nan 8.310 nan 0.000 0.501 299 T N -0.046 114.525 114.554 0.029 0.000 3.105 299 T HA 0.295 4.651 4.350 0.010 0.000 0.253 299 T C 0.691 175.408 174.700 0.028 0.000 1.047 299 T CA 0.059 62.173 62.100 0.023 0.000 0.944 299 T CB -0.382 68.496 68.868 0.018 0.000 1.016 299 T HN 0.515 nan 8.240 nan 0.000 0.544 300 S N 0.828 116.555 115.700 0.046 0.000 2.589 300 S HA 0.148 4.624 4.470 0.010 0.000 0.265 300 S C 1.305 175.914 174.600 0.015 0.000 1.342 300 S CA -0.376 57.849 58.200 0.042 0.000 1.005 300 S CB 1.224 64.481 63.200 0.095 0.000 0.909 300 S HN 0.306 nan 8.310 nan 0.000 0.555 301 Q N 0.788 120.580 119.800 -0.013 0.000 2.135 301 Q HA -0.160 4.186 4.340 0.010 0.000 0.204 301 Q C 1.636 177.613 176.000 -0.039 0.000 0.981 301 Q CA 2.193 57.977 55.803 -0.031 0.000 0.856 301 Q CB -0.531 28.175 28.738 -0.053 0.000 0.902 301 Q HN 0.875 nan 8.270 nan 0.000 0.425 302 E N -0.779 119.381 120.200 -0.067 0.000 2.038 302 E HA -0.152 4.204 4.350 0.010 0.000 0.195 302 E C 1.971 178.590 176.600 0.032 0.000 1.000 302 E CA 1.641 57.998 56.400 -0.071 0.000 0.803 302 E CB -0.350 29.231 29.700 -0.198 0.000 0.750 302 E HN 0.203 nan 8.360 nan 0.000 0.448 303 V N 0.762 120.714 119.914 0.063 0.000 2.343 303 V HA -0.276 3.850 4.120 0.010 0.000 0.247 303 V C 2.153 178.271 176.094 0.039 0.000 1.051 303 V CA 1.789 64.124 62.300 0.059 0.000 1.036 303 V CB -0.757 31.095 31.823 0.049 0.000 0.654 303 V HN 0.375 nan 8.190 nan 0.000 0.451 304 A N -0.716 122.119 122.820 0.025 0.000 1.902 304 A HA -0.201 4.125 4.320 0.010 0.000 0.217 304 A C 2.483 180.081 177.584 0.023 0.000 1.181 304 A CA 2.264 54.312 52.037 0.019 0.000 0.623 304 A CB -0.616 18.388 19.000 0.008 0.000 0.818 304 A HN 0.507 nan 8.150 nan 0.000 0.443 305 S N -0.573 115.135 115.700 0.014 0.000 2.387 305 S HA -0.089 4.387 4.470 0.010 0.000 0.226 305 S C 1.878 176.507 174.600 0.049 0.000 1.026 305 S CA 1.224 59.430 58.200 0.009 0.000 0.972 305 S CB -0.345 62.841 63.200 -0.024 0.000 0.814 305 S HN 0.337 nan 8.310 nan 0.000 0.477 306 V N 2.125 122.090 119.914 0.086 0.000 2.343 306 V HA -0.214 3.912 4.120 0.010 0.000 0.247 306 V C 2.244 178.469 176.094 0.219 0.000 1.051 306 V CA 1.654 64.059 62.300 0.176 0.000 1.036 306 V CB -0.546 31.377 31.823 0.168 0.000 0.654 306 V HN 0.436 nan 8.190 nan 0.000 0.451 307 K N -0.287 120.188 120.400 0.124 0.000 2.026 307 K HA -0.228 4.098 4.320 0.010 0.000 0.208 307 K C 2.281 178.952 176.600 0.119 0.000 1.048 307 K CA 1.691 58.045 56.287 0.111 0.000 0.929 307 K CB -0.264 32.267 32.500 0.050 0.000 0.713 307 K HN 0.546 nan 8.250 nan 0.000 0.439 308 Q N 0.288 120.135 119.800 0.078 0.000 2.096 308 Q HA -0.176 4.170 4.340 0.010 0.000 0.204 308 Q C 2.204 178.241 176.000 0.062 0.000 0.982 308 Q CA 1.664 57.503 55.803 0.060 0.000 0.850 308 Q CB -0.260 28.496 28.738 0.030 0.000 0.901 308 Q HN 0.359 nan 8.270 nan 0.000 0.422 309 A N 0.329 123.175 122.820 0.044 0.000 1.877 309 A HA -0.155 4.171 4.320 0.010 0.000 0.216 309 A C 1.796 179.317 177.584 -0.105 0.000 1.186 309 A CA 1.192 53.196 52.037 -0.056 0.000 0.620 309 A CB -0.744 18.178 19.000 -0.130 0.000 0.822 309 A HN 0.319 nan 8.150 nan 0.000 0.443 310 F N 0.570 120.527 119.950 0.012 0.000 2.186 310 F HA -0.124 4.408 4.527 0.008 0.000 0.299 310 F C 2.070 177.867 175.800 -0.006 0.000 1.090 310 F CA 1.472 59.467 58.000 -0.008 0.000 1.307 310 F CB -0.238 38.743 39.000 -0.032 0.000 1.019 310 F HN 0.192 nan 8.300 nan 0.000 0.489 311 D N 0.260 120.758 120.400 0.165 0.000 2.133 311 D HA -0.202 4.444 4.640 0.010 0.000 0.195 311 D C 2.339 178.707 176.300 0.113 0.000 0.997 311 D CA 1.517 55.583 54.000 0.110 0.000 0.840 311 D CB -0.624 40.231 40.800 0.092 0.000 0.947 311 D HN 0.250 nan 8.370 nan 0.000 0.452 312 A N 0.475 123.370 122.820 0.125 0.000 2.019 312 A HA -0.106 4.220 4.320 0.010 0.000 0.219 312 A C 2.130 179.900 177.584 0.309 0.000 1.164 312 A CA 1.572 53.742 52.037 0.222 0.000 0.644 312 A CB -0.356 18.778 19.000 0.222 0.000 0.805 312 A HN 0.254 nan 8.150 nan 0.000 0.449 313 V N -3.994 115.992 119.914 0.120 0.000 3.514 313 V HA 0.550 4.676 4.120 0.010 0.000 0.301 313 V C 1.162 177.020 176.094 -0.394 0.000 1.346 313 V CA 0.358 62.664 62.300 0.011 0.000 1.156 313 V CB -0.939 30.878 31.823 -0.009 0.000 1.029 313 V HN 1.387 nan 8.190 nan 0.000 0.428 314 G N 0.261 108.877 108.800 -0.305 0.000 2.176 314 G HA2 -0.199 3.767 3.960 0.010 0.000 0.252 314 G HA3 -0.199 3.767 3.960 0.010 0.000 0.252 314 G C -0.027 174.794 174.900 -0.130 0.000 1.024 314 G CA 0.233 45.152 45.100 -0.301 0.000 0.755 314 G HN 0.879 nan 8.290 nan 0.000 0.507 315 V N 0.766 120.655 119.914 -0.042 0.000 2.328 315 V HA 0.541 4.667 4.120 0.010 0.000 0.278 315 V C 0.400 176.486 176.094 -0.013 0.000 1.021 315 V CA -0.784 61.483 62.300 -0.055 0.000 0.838 315 V CB 1.519 33.446 31.823 0.173 0.000 0.999 315 V HN 0.226 nan 8.190 nan 0.000 0.447 316 K N 0.000 120.341 120.400 -0.098 0.000 2.780 316 K HA 0.000 4.326 4.320 0.010 0.000 0.191 316 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 316 K CB 0.000 32.467 32.500 -0.056 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543