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 3hgj_1_C DATA FIRST_RESID 2 DATA SEQUENCE ALLFTPLELG GLRLKNRLAM SPMCQYSATL EGEVTDWHLL HYPTRALGGV DATA SEQUENCE GLILVEATAV EPLGRISPYD LGIWSEDHLP GLKELARRIR EAGAVPGIQL DATA SEQUENCE AHAGRKAGTA RPWEGGKPLG WRVVGPSPIP FDEGYPVPEP LDEAGMERIL DATA SEQUENCE QAFVEGARRA LRAGFQVIEL HMAHGYLLSS FLSPLSNQRT DAYGGSLENR DATA SEQUENCE MRFPLQVAQA VREVVPRELP LFVRVSATDW GEGGWSLEDT LAFARRLKEL DATA SEQUENCE GVDLLDCSSG GVVLRVRIPL APGFQVPFAD AVRKRVGLRT GAVGLITTPE DATA SEQUENCE QAETLLQAGS ADLVLLGRVL LRDPYFPLRA AKALGVAPEV PPQYQRGF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.648 177.584 0.106 0.000 1.274 2 A CA 0.000 52.108 52.037 0.118 0.000 0.836 2 A CB 0.000 19.124 19.000 0.206 0.000 0.831 3 L N 1.664 122.921 121.223 0.057 0.000 2.191 3 L HA -0.158 4.182 4.340 0.001 0.000 0.212 3 L C 2.376 179.236 176.870 -0.018 0.000 1.103 3 L CA 1.232 56.086 54.840 0.024 0.000 0.769 3 L CB -0.320 41.745 42.059 0.009 0.000 0.908 3 L HN 0.816 nan 8.230 nan 0.000 0.438 4 L N -0.789 120.406 121.223 -0.046 0.000 2.129 4 L HA -0.180 4.160 4.340 0.001 0.000 0.212 4 L C 1.248 177.801 176.870 -0.529 0.000 1.087 4 L CA 1.850 56.535 54.840 -0.260 0.000 0.757 4 L CB -0.266 41.625 42.059 -0.281 0.000 0.896 4 L HN 0.089 nan 8.230 nan 0.000 0.434 5 F N -1.261 118.698 119.950 0.016 0.000 2.772 5 F HA 0.263 4.791 4.527 0.000 0.000 0.302 5 F C 0.803 176.605 175.800 0.004 0.000 1.136 5 F CA -0.340 57.664 58.000 0.007 0.000 1.322 5 F CB -0.396 38.600 39.000 -0.006 0.000 0.967 5 F HN -0.049 nan 8.300 nan 0.000 0.513 6 T N -1.850 112.751 114.554 0.078 0.000 2.867 6 T HA 0.564 4.915 4.350 0.001 0.000 0.282 6 T C -2.816 171.901 174.700 0.027 0.000 1.000 6 T CA -2.706 59.428 62.100 0.056 0.000 1.042 6 T CB 2.166 71.058 68.868 0.039 0.000 0.973 6 T HN -0.252 nan 8.240 nan 0.000 0.465 7 P HA 0.319 nan 4.420 nan 0.000 0.272 7 P C -1.025 176.285 177.300 0.015 0.000 1.230 7 P CA -0.677 62.437 63.100 0.023 0.000 0.788 7 P CB 0.376 32.090 31.700 0.023 0.000 0.949 8 L N 2.294 123.528 121.223 0.017 0.000 2.316 8 L HA 0.307 4.647 4.340 0.001 0.000 0.280 8 L C -0.365 176.521 176.870 0.027 0.000 1.006 8 L CA -0.379 54.473 54.840 0.019 0.000 0.836 8 L CB 0.638 42.711 42.059 0.023 0.000 1.221 8 L HN 0.189 nan 8.230 nan 0.000 0.418 9 E N 6.792 127.005 120.200 0.022 0.000 2.257 9 E HA 0.253 4.603 4.350 0.001 0.000 0.278 9 E C -0.934 175.685 176.600 0.031 0.000 1.049 9 E CA 0.039 56.453 56.400 0.023 0.000 0.876 9 E CB 1.241 30.950 29.700 0.015 0.000 1.035 9 E HN 0.583 nan 8.360 nan 0.000 0.419 10 L N 2.614 123.863 121.223 0.043 0.000 2.401 10 L HA 0.321 4.661 4.340 0.001 0.000 0.263 10 L C 1.159 178.055 176.870 0.044 0.000 1.004 10 L CA -0.545 54.330 54.840 0.058 0.000 0.881 10 L CB 1.191 43.318 42.059 0.113 0.000 1.219 10 L HN 0.829 nan 8.230 nan 0.000 0.441 11 G N 2.858 111.676 108.800 0.030 0.000 2.665 11 G HA2 -0.372 3.588 3.960 0.001 0.000 0.326 11 G HA3 -0.372 3.588 3.960 0.001 0.000 0.326 11 G C 0.844 175.753 174.900 0.014 0.000 1.231 11 G CA 0.473 45.585 45.100 0.020 0.000 0.992 11 G HN 0.815 nan 8.290 nan 0.000 0.549 12 G N -0.401 108.405 108.800 0.011 0.000 3.189 12 G HA2 0.497 4.457 3.960 0.001 0.000 0.225 12 G HA3 0.497 4.457 3.960 0.001 0.000 0.225 12 G C 0.137 175.039 174.900 0.004 0.000 1.159 12 G CA 0.955 46.058 45.100 0.005 0.000 0.763 12 G HN 0.951 nan 8.290 nan 0.000 0.549 13 L N 0.169 121.398 121.223 0.009 0.000 2.346 13 L HA 0.684 5.024 4.340 0.001 0.000 0.274 13 L C -0.218 176.660 176.870 0.014 0.000 1.007 13 L CA -1.249 53.595 54.840 0.007 0.000 0.818 13 L CB 1.993 44.054 42.059 0.004 0.000 1.284 13 L HN 0.028 nan 8.230 nan 0.000 0.424 14 R N 5.164 125.670 120.500 0.010 0.000 2.387 14 R HA 0.624 4.964 4.340 0.001 0.000 0.314 14 R C -1.688 174.622 176.300 0.016 0.000 0.958 14 R CA -0.620 55.489 56.100 0.014 0.000 0.846 14 R CB 0.886 31.191 30.300 0.010 0.000 1.147 14 R HN 0.740 nan 8.270 nan 0.000 0.447 15 L N 5.727 126.965 121.223 0.026 0.000 2.312 15 L HA 0.287 4.627 4.340 0.001 0.000 0.281 15 L C 1.349 178.234 176.870 0.025 0.000 1.070 15 L CA -0.477 54.379 54.840 0.027 0.000 0.805 15 L CB 1.799 43.884 42.059 0.043 0.000 1.174 15 L HN 0.782 nan 8.230 nan 0.000 0.434 16 K N 1.095 121.511 120.400 0.026 0.000 2.439 16 K HA -0.010 4.310 4.320 0.001 0.000 0.197 16 K C -0.005 176.626 176.600 0.052 0.000 1.041 16 K CA 0.548 56.857 56.287 0.037 0.000 0.970 16 K CB -0.109 32.415 32.500 0.039 0.000 0.773 16 K HN 0.777 nan 8.250 nan 0.000 0.479 17 N N -0.947 117.766 118.700 0.023 0.000 3.179 17 N HA 0.195 4.935 4.740 0.001 0.000 0.250 17 N C -0.624 174.842 175.510 -0.073 0.000 1.507 17 N CA -1.153 51.873 53.050 -0.039 0.000 0.883 17 N CB 0.689 39.132 38.487 -0.073 0.000 1.435 17 N HN -0.232 nan 8.380 nan 0.000 0.532 18 R N -0.270 120.136 120.500 -0.156 0.000 2.466 18 R HA 0.379 4.720 4.340 0.001 0.000 0.279 18 R C -0.350 175.901 176.300 -0.083 0.000 0.976 18 R CA -0.216 55.827 56.100 -0.095 0.000 1.081 18 R CB -0.765 29.478 30.300 -0.094 0.000 1.215 18 R HN 0.525 nan 8.270 nan 0.000 0.546 19 L N 1.163 122.325 121.223 -0.100 0.000 2.292 19 L HA 0.518 4.858 4.340 0.001 0.000 0.284 19 L C 0.125 177.018 176.870 0.039 0.000 1.065 19 L CA -0.644 54.183 54.840 -0.021 0.000 0.806 19 L CB 1.523 43.580 42.059 -0.002 0.000 1.175 19 L HN -0.018 nan 8.230 nan 0.000 0.431 20 A N 4.652 127.510 122.820 0.064 0.000 2.435 20 A HA 0.635 4.955 4.320 0.001 0.000 0.304 20 A C -0.688 176.955 177.584 0.099 0.000 1.064 20 A CA -0.670 51.421 52.037 0.090 0.000 0.727 20 A CB 1.741 20.812 19.000 0.118 0.000 1.284 20 A HN 0.757 nan 8.150 nan 0.000 0.415 21 M N 2.398 122.066 119.600 0.113 0.000 2.184 21 M HA 0.293 4.774 4.480 0.001 0.000 0.351 21 M C 0.256 176.641 176.300 0.142 0.000 1.395 21 M CA 0.119 55.498 55.300 0.131 0.000 1.117 21 M CB 0.457 33.152 32.600 0.159 0.000 1.708 21 M HN 0.742 nan 8.290 nan 0.000 0.468 22 S N 6.427 122.210 115.700 0.137 0.000 2.576 22 S HA 0.412 4.882 4.470 0.001 0.000 0.276 22 S C -2.312 172.391 174.600 0.173 0.000 1.339 22 S CA -1.272 57.011 58.200 0.138 0.000 1.039 22 S CB 0.568 63.845 63.200 0.127 0.000 0.902 22 S HN 0.540 nan 8.310 nan 0.000 0.516 23 P HA 0.119 nan 4.420 nan 0.000 0.266 23 P C -1.122 176.300 177.300 0.203 0.000 1.215 23 P CA 0.322 63.522 63.100 0.167 0.000 0.763 23 P CB 0.116 31.868 31.700 0.086 0.000 0.806 24 M N 3.252 123.005 119.600 0.254 0.000 2.067 24 M HA 0.201 4.681 4.480 0.001 0.000 0.286 24 M C -0.341 176.069 176.300 0.183 0.000 0.922 24 M CA -0.594 54.845 55.300 0.232 0.000 0.937 24 M CB 1.564 34.316 32.600 0.253 0.000 1.550 24 M HN 0.249 nan 8.290 nan 0.000 0.433 25 C N 3.201 122.547 119.300 0.077 0.000 2.437 25 C HA -0.045 4.415 4.460 0.001 0.000 0.399 25 C C 1.624 176.519 174.990 -0.158 0.000 1.478 25 C CA 0.243 59.162 59.018 -0.166 0.000 1.538 25 C CB -0.193 27.251 27.740 -0.494 0.000 2.506 25 C HN 0.746 nan 8.230 nan 0.000 0.603 26 Q N 1.123 120.862 119.800 -0.102 0.000 2.317 26 Q HA 0.090 4.430 4.340 0.001 0.000 0.220 26 Q C 0.297 176.404 176.000 0.178 0.000 0.873 26 Q CA 0.099 55.942 55.803 0.067 0.000 0.936 26 Q CB 0.013 28.828 28.738 0.127 0.000 1.105 26 Q HN 0.913 nan 8.270 nan 0.000 0.520 27 Y N -0.151 120.267 120.300 0.197 0.000 3.491 27 Y HA -0.268 4.282 4.550 0.000 0.000 0.215 27 Y C 0.523 176.513 175.900 0.150 0.000 1.219 27 Y CA 0.951 59.142 58.100 0.151 0.000 1.485 27 Y CB -2.574 35.855 38.460 -0.051 0.000 1.450 27 Y HN -0.055 nan 8.280 nan 0.000 0.603 28 S N -2.154 113.694 115.700 0.245 0.000 3.009 28 S HA 0.622 5.092 4.470 0.001 0.000 0.254 28 S C 0.898 175.645 174.600 0.246 0.000 1.004 28 S CA -0.052 58.185 58.200 0.062 0.000 1.119 28 S CB 0.346 63.352 63.200 -0.324 0.000 1.075 28 S HN 0.588 nan 8.310 nan 0.000 0.618 29 A N 2.227 125.321 122.820 0.456 0.000 2.296 29 A HA 0.637 4.958 4.320 0.001 0.000 0.264 29 A C 0.919 178.740 177.584 0.396 0.000 1.097 29 A CA -0.241 52.079 52.037 0.472 0.000 0.811 29 A CB -0.167 19.014 19.000 0.300 0.000 1.072 29 A HN 0.398 nan 8.150 nan 0.000 0.495 30 T N -0.952 113.790 114.554 0.312 0.000 2.802 30 T HA 0.248 4.598 4.350 0.001 0.000 0.305 30 T C 1.151 176.035 174.700 0.306 0.000 1.053 30 T CA 0.038 62.316 62.100 0.298 0.000 1.058 30 T CB -0.027 68.962 68.868 0.201 0.000 0.988 30 T HN 0.421 nan 8.240 nan 0.000 0.539 31 L N 0.293 121.673 121.223 0.263 0.000 2.263 31 L HA -0.073 4.267 4.340 0.001 0.000 0.216 31 L C 2.465 179.439 176.870 0.173 0.000 1.111 31 L CA 1.295 56.206 54.840 0.118 0.000 0.773 31 L CB -0.558 41.544 42.059 0.072 0.000 0.906 31 L HN 0.708 nan 8.230 nan 0.000 0.439 32 E N 0.132 120.451 120.200 0.198 0.000 2.465 32 E HA 0.091 4.441 4.350 0.001 0.000 0.191 32 E C 1.373 178.117 176.600 0.240 0.000 1.053 32 E CA 0.697 57.247 56.400 0.250 0.000 0.869 32 E CB 0.429 30.213 29.700 0.139 0.000 0.977 32 E HN 0.456 nan 8.360 nan 0.000 0.483 33 G N 2.333 111.247 108.800 0.190 0.000 2.160 33 G HA2 -0.296 3.664 3.960 0.001 0.000 0.244 33 G HA3 -0.296 3.664 3.960 0.001 0.000 0.244 33 G C -0.180 174.692 174.900 -0.047 0.000 1.022 33 G CA 0.267 45.376 45.100 0.016 0.000 0.741 33 G HN 0.324 nan 8.290 nan 0.000 0.508 34 E N -0.545 119.710 120.200 0.092 0.000 2.349 34 E HA 0.490 4.840 4.350 0.001 0.000 0.265 34 E C 0.745 177.400 176.600 0.092 0.000 1.064 34 E CA -0.883 55.574 56.400 0.095 0.000 0.886 34 E CB 1.744 31.509 29.700 0.109 0.000 1.036 34 E HN 0.102 nan 8.360 nan 0.000 0.413 35 V N 2.465 122.409 119.914 0.049 0.000 2.673 35 V HA 0.064 4.184 4.120 0.001 0.000 0.303 35 V C 0.673 176.942 176.094 0.291 0.000 1.046 35 V CA 0.481 62.838 62.300 0.095 0.000 1.126 35 V CB 0.541 32.401 31.823 0.062 0.000 0.934 35 V HN 0.906 nan 8.190 nan 0.000 0.487 36 T N -0.060 114.833 114.554 0.565 0.000 2.773 36 T HA 0.350 4.700 4.350 0.001 0.000 0.278 36 T C 0.578 175.448 174.700 0.283 0.000 1.011 36 T CA -0.631 61.675 62.100 0.343 0.000 1.014 36 T CB 1.500 70.532 68.868 0.274 0.000 1.293 36 T HN 0.419 nan 8.240 nan 0.000 0.554 37 D N -0.513 119.999 120.400 0.187 0.000 2.182 37 D HA -0.070 4.570 4.640 0.001 0.000 0.201 37 D C 1.484 177.849 176.300 0.110 0.000 0.986 37 D CA 0.925 55.007 54.000 0.136 0.000 0.847 37 D CB -0.222 40.644 40.800 0.110 0.000 0.942 37 D HN 0.587 nan 8.370 nan 0.000 0.467 38 W N 1.385 122.642 121.300 -0.072 0.000 2.317 38 W HA -0.260 4.401 4.660 0.000 0.000 0.318 38 W C 1.816 178.241 176.519 -0.156 0.000 1.227 38 W CA 1.759 58.995 57.345 -0.182 0.000 1.269 38 W CB -0.487 28.772 29.460 -0.335 0.000 1.155 38 W HN 0.238 nan 8.180 nan 0.000 0.484 39 H N 0.139 119.301 119.070 0.152 0.000 2.389 39 H HA -0.112 4.444 4.556 0.000 0.000 0.299 39 H C 2.312 177.730 175.328 0.149 0.000 1.081 39 H CA 2.124 58.268 56.048 0.159 0.000 1.345 39 H CB -0.830 29.151 29.762 0.365 0.000 1.393 39 H HN 0.113 nan 8.280 nan 0.000 0.520 40 L N -0.008 121.348 121.223 0.222 0.000 2.275 40 L HA -0.119 4.221 4.340 0.001 0.000 0.215 40 L C 2.009 178.906 176.870 0.046 0.000 1.119 40 L CA 0.436 55.363 54.840 0.146 0.000 0.790 40 L CB -0.142 41.989 42.059 0.122 0.000 0.919 40 L HN 0.267 nan 8.230 nan 0.000 0.443 41 L N -1.016 120.167 121.223 -0.067 0.000 2.221 41 L HA -0.076 4.264 4.340 0.001 0.000 0.202 41 L C 2.520 179.277 176.870 -0.189 0.000 1.074 41 L CA 1.550 56.305 54.840 -0.141 0.000 0.795 41 L CB -0.510 41.411 42.059 -0.230 0.000 0.960 41 L HN 0.174 nan 8.230 nan 0.000 0.458 42 H N -1.759 117.022 119.070 -0.482 0.000 2.357 42 H HA -0.168 4.388 4.556 0.000 0.000 0.301 42 H C 1.740 176.890 175.328 -0.297 0.000 1.082 42 H CA 2.410 58.121 56.048 -0.562 0.000 1.342 42 H CB -0.191 29.020 29.762 -0.919 0.000 1.389 42 H HN 0.382 nan 8.280 nan 0.000 0.511 43 Y N -0.145 120.133 120.300 -0.037 0.000 2.243 43 Y HA 0.081 4.631 4.550 0.000 0.000 0.293 43 Y C -0.620 175.254 175.900 -0.044 0.000 1.124 43 Y CA 0.349 58.421 58.100 -0.047 0.000 1.159 43 Y CB -1.247 37.279 38.460 0.110 0.000 1.008 43 Y HN 0.375 nan 8.280 nan 0.000 0.527 44 P HA -0.081 nan 4.420 nan 0.000 0.221 44 P C 1.468 178.805 177.300 0.061 0.000 1.150 44 P CA 1.792 64.939 63.100 0.079 0.000 0.800 44 P CB -0.049 31.686 31.700 0.057 0.000 0.787 45 T N -0.311 114.269 114.554 0.044 0.000 2.720 45 T HA -0.163 4.188 4.350 0.001 0.000 0.268 45 T C 1.795 176.594 174.700 0.165 0.000 1.037 45 T CA 1.461 63.631 62.100 0.116 0.000 1.144 45 T CB -0.413 68.474 68.868 0.032 0.000 0.864 45 T HN 0.034 nan 8.240 nan 0.000 0.444 46 R N 0.973 121.511 120.500 0.063 0.000 2.148 46 R HA 0.284 4.624 4.340 0.001 0.000 0.223 46 R C 2.496 178.849 176.300 0.089 0.000 1.088 46 R CA 0.945 57.104 56.100 0.098 0.000 0.985 46 R CB -0.732 29.597 30.300 0.049 0.000 0.880 46 R HN 0.395 nan 8.270 nan 0.000 0.451 47 A N 0.557 123.417 122.820 0.067 0.000 1.873 47 A HA -0.090 4.230 4.320 0.001 0.000 0.215 47 A C 2.039 179.614 177.584 -0.014 0.000 1.186 47 A CA 1.048 53.106 52.037 0.035 0.000 0.616 47 A CB -0.577 18.442 19.000 0.031 0.000 0.823 47 A HN 0.213 nan 8.150 nan 0.000 0.442 48 L N -0.601 120.602 121.223 -0.034 0.000 2.131 48 L HA -0.154 4.186 4.340 0.001 0.000 0.210 48 L C 2.624 179.328 176.870 -0.277 0.000 1.092 48 L CA 1.184 55.944 54.840 -0.133 0.000 0.759 48 L CB -0.735 41.266 42.059 -0.097 0.000 0.903 48 L HN 0.540 nan 8.230 nan 0.000 0.435 49 G N -1.256 107.418 108.800 -0.211 0.000 2.598 49 G HA2 0.085 4.046 3.960 0.001 0.000 0.215 49 G HA3 0.085 4.046 3.960 0.001 0.000 0.215 49 G C 1.170 176.054 174.900 -0.027 0.000 1.131 49 G CA 0.673 45.659 45.100 -0.190 0.000 0.785 49 G HN 0.562 nan 8.290 nan 0.000 0.539 50 G N -1.280 107.515 108.800 -0.007 0.000 2.175 50 G HA2 -0.080 3.880 3.960 0.001 0.000 0.182 50 G HA3 -0.080 3.880 3.960 0.001 0.000 0.182 50 G C 0.336 175.298 174.900 0.103 0.000 1.003 50 G CA 0.066 45.188 45.100 0.036 0.000 0.666 50 G HN 1.242 nan 8.290 nan 0.000 0.506 51 V N -0.494 119.481 119.914 0.102 0.000 2.843 51 V HA 0.661 4.782 4.120 0.001 0.000 0.305 51 V C 1.692 177.825 176.094 0.066 0.000 1.065 51 V CA 0.738 63.096 62.300 0.098 0.000 1.116 51 V CB 1.173 33.059 31.823 0.104 0.000 0.968 51 V HN 0.823 nan 8.190 nan 0.000 0.487 52 G N 2.675 111.507 108.800 0.053 0.000 2.511 52 G HA2 0.204 4.164 3.960 0.001 0.000 0.217 52 G HA3 0.204 4.164 3.960 0.001 0.000 0.217 52 G C 0.064 174.985 174.900 0.035 0.000 1.133 52 G CA 0.748 45.871 45.100 0.039 0.000 0.792 52 G HN 0.747 nan 8.290 nan 0.000 0.539 53 L N 0.090 121.342 121.223 0.048 0.000 2.464 53 L HA 0.620 4.960 4.340 0.001 0.000 0.266 53 L C -1.448 175.458 176.870 0.060 0.000 0.965 53 L CA -0.867 54.000 54.840 0.044 0.000 0.833 53 L CB 2.124 44.218 42.059 0.058 0.000 1.296 53 L HN -0.050 nan 8.230 nan 0.000 0.405 54 I N 5.742 126.339 120.570 0.046 0.000 2.339 54 I HA 0.349 4.519 4.170 0.001 0.000 0.290 54 I C -0.657 175.474 176.117 0.024 0.000 0.994 54 I CA -0.525 60.811 61.300 0.060 0.000 1.191 54 I CB 1.531 39.568 38.000 0.061 0.000 1.343 54 I HN 0.463 nan 8.210 nan 0.000 0.458 55 L N 7.399 128.648 121.223 0.044 0.000 2.282 55 L HA 0.311 4.651 4.340 0.001 0.000 0.287 55 L C -0.041 176.824 176.870 -0.009 0.000 1.075 55 L CA -0.699 54.143 54.840 0.003 0.000 0.839 55 L CB 0.936 43.020 42.059 0.042 0.000 1.219 55 L HN 0.327 nan 8.230 nan 0.000 0.434 56 V N 3.961 123.783 119.914 -0.154 0.000 2.720 56 V HA -0.114 4.006 4.120 0.001 0.000 0.307 56 V C 0.999 177.067 176.094 -0.043 0.000 1.071 56 V CA -0.154 61.993 62.300 -0.254 0.000 1.199 56 V CB 0.350 31.923 31.823 -0.416 0.000 0.900 56 V HN 0.861 nan 8.190 nan 0.000 0.494 57 E N 4.414 124.708 120.200 0.156 0.000 2.516 57 E HA 0.074 4.425 4.350 0.001 0.000 0.270 57 E C 0.305 176.926 176.600 0.034 0.000 1.130 57 E CA -0.093 56.397 56.400 0.149 0.000 1.023 57 E CB 0.463 30.290 29.700 0.212 0.000 1.004 57 E HN 0.836 nan 8.360 nan 0.000 0.463 58 A N 2.373 125.226 122.820 0.055 0.000 2.553 58 A HA 0.087 4.408 4.320 0.001 0.000 0.258 58 A C -0.170 177.389 177.584 -0.041 0.000 1.069 58 A CA 0.463 52.529 52.037 0.049 0.000 0.767 58 A CB -0.295 18.756 19.000 0.085 0.000 0.997 58 A HN 0.513 nan 8.150 nan 0.000 0.512 59 T N 2.939 117.449 114.554 -0.073 0.000 2.809 59 T HA 0.540 4.890 4.350 0.001 0.000 0.296 59 T C 0.338 174.963 174.700 -0.124 0.000 1.015 59 T CA 0.328 62.345 62.100 -0.139 0.000 0.954 59 T CB 1.210 69.942 68.868 -0.227 0.000 0.950 59 T HN 1.068 nan 8.240 nan 0.000 0.450 60 A N 2.625 125.396 122.820 -0.082 0.000 2.488 60 A HA 0.358 4.679 4.320 0.001 0.000 0.249 60 A C 1.594 179.159 177.584 -0.031 0.000 1.083 60 A CA -0.453 51.555 52.037 -0.049 0.000 0.768 60 A CB 0.039 19.078 19.000 0.065 0.000 1.017 60 A HN 0.970 nan 8.150 nan 0.000 0.496 61 V N -0.062 119.744 119.914 -0.179 0.000 3.306 61 V HA 0.174 4.294 4.120 0.001 0.000 0.264 61 V C 0.482 176.577 176.094 0.003 0.000 1.149 61 V CA 1.369 63.559 62.300 -0.184 0.000 1.143 61 V CB -1.668 29.805 31.823 -0.582 0.000 0.767 61 V HN 0.953 nan 8.190 nan 0.000 0.476 62 E N -1.349 118.834 120.200 -0.028 0.000 2.423 62 E HA 0.377 4.728 4.350 0.001 0.000 0.280 62 E C -2.807 173.536 176.600 -0.429 0.000 1.030 62 E CA -1.637 54.687 56.400 -0.127 0.000 0.812 62 E CB 1.536 31.168 29.700 -0.112 0.000 1.313 62 E HN -0.118 nan 8.360 nan 0.000 0.456 63 P HA -0.089 nan 4.420 nan 0.000 0.216 63 P C 1.169 178.080 177.300 -0.648 0.000 1.153 63 P CA 1.227 63.616 63.100 -1.185 0.000 0.858 63 P CB 0.143 31.123 31.700 -1.200 0.000 0.789 64 L N -2.052 118.884 121.223 -0.478 0.000 2.599 64 L HA 0.128 4.468 4.340 0.001 0.000 0.230 64 L C 1.979 178.734 176.870 -0.191 0.000 1.141 64 L CA 0.458 55.145 54.840 -0.256 0.000 0.877 64 L CB -0.720 41.252 42.059 -0.145 0.000 1.009 64 L HN 0.051 nan 8.230 nan 0.000 0.447 65 G N -0.430 108.063 108.800 -0.511 0.000 3.042 65 G HA2 0.044 4.004 3.960 0.001 0.000 0.212 65 G HA3 0.044 4.004 3.960 0.001 0.000 0.212 65 G C 0.711 175.436 174.900 -0.291 0.000 1.166 65 G CA -0.429 44.133 45.100 -0.898 0.000 0.767 65 G HN 0.187 nan 8.290 nan 0.000 0.546 66 R N -0.040 120.445 120.500 -0.025 0.000 2.490 66 R HA 0.345 4.685 4.340 0.001 0.000 0.280 66 R C 1.038 177.396 176.300 0.097 0.000 1.077 66 R CA -0.397 55.771 56.100 0.112 0.000 1.065 66 R CB 1.204 31.672 30.300 0.279 0.000 1.003 66 R HN 0.097 nan 8.270 nan 0.000 0.470 67 I N 0.475 121.036 120.570 -0.014 0.000 2.133 67 I HA -0.194 3.976 4.170 0.001 0.000 0.238 67 I C 1.279 177.347 176.117 -0.081 0.000 1.074 67 I CA 1.219 62.492 61.300 -0.045 0.000 1.342 67 I CB -0.219 37.784 38.000 0.005 0.000 1.053 67 I HN 0.601 nan 8.210 nan 0.000 0.404 68 S N -0.166 115.579 115.700 0.074 0.000 2.689 68 S HA 0.403 4.873 4.470 0.001 0.000 0.306 68 S C -2.199 172.491 174.600 0.150 0.000 1.104 68 S CA -1.368 56.857 58.200 0.042 0.000 0.973 68 S CB 1.606 64.912 63.200 0.176 0.000 1.121 68 S HN -0.159 nan 8.310 nan 0.000 0.523 69 P HA 0.092 nan 4.420 nan 0.000 0.239 69 P C -0.385 176.699 177.300 -0.360 0.000 1.184 69 P CA 0.827 63.870 63.100 -0.095 0.000 0.760 69 P CB -0.341 31.179 31.700 -0.300 0.000 0.884 70 Y N -1.204 119.211 120.300 0.192 0.000 2.720 70 Y HA 0.271 4.822 4.550 0.000 0.000 0.277 70 Y C 0.437 176.445 175.900 0.179 0.000 1.144 70 Y CA -1.129 57.081 58.100 0.183 0.000 1.221 70 Y CB -0.520 38.033 38.460 0.155 0.000 1.163 70 Y HN -0.149 nan 8.280 nan 0.000 0.537 71 D N 0.494 121.037 120.400 0.238 0.000 2.344 71 D HA 0.163 4.803 4.640 0.001 0.000 0.244 71 D C 0.179 176.532 176.300 0.088 0.000 1.134 71 D CA -0.117 53.959 54.000 0.127 0.000 0.930 71 D CB 0.985 41.840 40.800 0.092 0.000 1.175 71 D HN 0.079 nan 8.370 nan 0.000 0.437 72 L N 0.759 121.975 121.223 -0.012 0.000 2.485 72 L HA 0.338 4.678 4.340 0.001 0.000 0.275 72 L C 1.093 177.808 176.870 -0.258 0.000 1.207 72 L CA 0.160 54.902 54.840 -0.164 0.000 0.855 72 L CB 0.411 42.340 42.059 -0.217 0.000 1.114 72 L HN 0.347 nan 8.230 nan 0.000 0.485 73 G N 2.587 111.020 108.800 -0.611 0.000 2.498 73 G HA2 0.616 4.576 3.960 0.001 0.000 0.312 73 G HA3 0.616 4.576 3.960 0.001 0.000 0.312 73 G C -0.425 173.660 174.900 -1.360 0.000 1.230 73 G CA -0.351 44.140 45.100 -1.014 0.000 0.968 73 G HN 0.667 nan 8.290 nan 0.000 0.481 74 I N 0.706 120.791 120.570 -0.808 0.000 3.597 74 I HA 0.219 4.389 4.170 0.001 0.000 0.323 74 I C 0.687 176.763 176.117 -0.068 0.000 1.535 74 I CA -0.729 60.289 61.300 -0.470 0.000 1.028 74 I CB 0.139 37.971 38.000 -0.279 0.000 1.354 74 I HN 0.729 nan 8.210 nan 0.000 0.544 75 W N 0.844 122.219 121.300 0.125 0.000 3.180 75 W HA 0.412 5.072 4.660 0.000 0.000 0.254 75 W C 0.435 177.020 176.519 0.111 0.000 1.318 75 W CA -0.284 57.117 57.345 0.092 0.000 1.608 75 W CB -0.475 29.006 29.460 0.035 0.000 1.124 75 W HN 0.139 nan 8.180 nan 0.000 0.694 76 S N -0.075 115.679 115.700 0.090 0.000 2.541 76 S HA 0.232 4.702 4.470 0.001 0.000 0.271 76 S C 0.359 174.896 174.600 -0.105 0.000 1.133 76 S CA -0.457 57.697 58.200 -0.076 0.000 0.876 76 S CB 1.675 64.686 63.200 -0.315 0.000 1.105 76 S HN -0.005 nan 8.310 nan 0.000 0.470 77 E N 1.517 121.678 120.200 -0.064 0.000 2.338 77 E HA -0.032 4.318 4.350 0.001 0.000 0.197 77 E C 0.644 177.192 176.600 -0.087 0.000 1.007 77 E CA 1.324 57.696 56.400 -0.047 0.000 0.849 77 E CB 0.040 29.726 29.700 -0.023 0.000 0.774 77 E HN 0.628 nan 8.360 nan 0.000 0.506 78 D N -1.312 118.985 120.400 -0.173 0.000 2.363 78 D HA -0.068 4.572 4.640 0.001 0.000 0.220 78 D C 0.947 177.112 176.300 -0.226 0.000 0.994 78 D CA 0.532 54.420 54.000 -0.187 0.000 0.890 78 D CB -0.130 40.546 40.800 -0.208 0.000 0.906 78 D HN 0.485 nan 8.370 nan 0.000 0.530 79 H N -0.268 118.706 119.070 -0.161 0.000 2.462 79 H HA -0.019 4.538 4.556 0.001 0.000 0.292 79 H C 1.922 177.190 175.328 -0.099 0.000 1.049 79 H CA 0.046 55.983 56.048 -0.185 0.000 1.334 79 H CB 0.305 29.890 29.762 -0.295 0.000 1.404 79 H HN -0.010 nan 8.280 nan 0.000 0.544 80 L N 1.327 122.570 121.223 0.034 0.000 2.013 80 L HA -0.118 4.222 4.340 0.001 0.000 0.212 80 L C -0.858 176.027 176.870 0.026 0.000 1.073 80 L CA 1.833 56.692 54.840 0.031 0.000 0.753 80 L CB -0.941 41.126 42.059 0.013 0.000 0.890 80 L HN 0.151 nan 8.230 nan 0.000 0.432 81 P HA -0.132 nan 4.420 nan 0.000 0.214 81 P C 1.659 178.974 177.300 0.025 0.000 1.163 81 P CA 1.926 65.033 63.100 0.012 0.000 0.889 81 P CB -0.439 31.264 31.700 0.006 0.000 0.790 82 G N -0.161 108.661 108.800 0.036 0.000 2.446 82 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 82 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 82 G C 1.519 176.453 174.900 0.057 0.000 1.168 82 G CA 0.777 45.908 45.100 0.052 0.000 0.771 82 G HN 0.224 nan 8.290 nan 0.000 0.551 83 L N -0.040 121.224 121.223 0.068 0.000 2.156 83 L HA 0.048 4.388 4.340 0.001 0.000 0.208 83 L C 2.760 179.688 176.870 0.097 0.000 1.095 83 L CA 1.183 56.108 54.840 0.143 0.000 0.770 83 L CB -0.284 41.885 42.059 0.182 0.000 0.914 83 L HN 0.214 nan 8.230 nan 0.000 0.439 84 K N 0.538 120.954 120.400 0.027 0.000 2.057 84 K HA -0.254 4.066 4.320 0.001 0.000 0.207 84 K C 2.080 178.632 176.600 -0.080 0.000 1.049 84 K CA 1.679 57.935 56.287 -0.052 0.000 0.931 84 K CB 0.120 32.602 32.500 -0.030 0.000 0.714 84 K HN 0.083 nan 8.250 nan 0.000 0.440 85 E N 0.528 120.711 120.200 -0.028 0.000 2.152 85 E HA -0.148 4.202 4.350 0.001 0.000 0.192 85 E C 1.780 178.369 176.600 -0.019 0.000 0.983 85 E CA 0.597 56.985 56.400 -0.019 0.000 0.818 85 E CB -0.152 29.556 29.700 0.013 0.000 0.758 85 E HN 0.255 nan 8.360 nan 0.000 0.467 86 L N 0.477 121.703 121.223 0.005 0.000 2.005 86 L HA 0.033 4.374 4.340 0.001 0.000 0.207 86 L C 2.221 179.026 176.870 -0.108 0.000 1.072 86 L CA 2.335 57.194 54.840 0.030 0.000 0.744 86 L CB -1.249 40.882 42.059 0.121 0.000 0.895 86 L HN 0.171 nan 8.230 nan 0.000 0.433 87 A N -0.348 122.271 122.820 -0.334 0.000 1.940 87 A HA -0.271 4.049 4.320 0.001 0.000 0.219 87 A C 2.558 179.945 177.584 -0.329 0.000 1.176 87 A CA 1.938 53.597 52.037 -0.631 0.000 0.631 87 A CB -0.702 17.559 19.000 -1.231 0.000 0.814 87 A HN 0.539 nan 8.150 nan 0.000 0.446 88 R N -0.964 119.406 120.500 -0.217 0.000 2.073 88 R HA -0.151 4.190 4.340 0.001 0.000 0.234 88 R C 2.300 178.547 176.300 -0.088 0.000 1.134 88 R CA 1.330 57.350 56.100 -0.134 0.000 0.952 88 R CB -0.217 30.028 30.300 -0.093 0.000 0.850 88 R HN 0.313 nan 8.270 nan 0.000 0.433 89 R N 0.735 121.201 120.500 -0.057 0.000 2.091 89 R HA -0.114 4.227 4.340 0.001 0.000 0.238 89 R C 2.269 178.555 176.300 -0.023 0.000 1.136 89 R CA 1.321 57.408 56.100 -0.023 0.000 0.959 89 R CB -0.882 29.428 30.300 0.016 0.000 0.856 89 R HN 0.399 nan 8.270 nan 0.000 0.437 90 I N 0.261 120.809 120.570 -0.036 0.000 2.163 90 I HA -0.298 3.872 4.170 0.001 0.000 0.243 90 I C 2.795 178.882 176.117 -0.050 0.000 1.085 90 I CA 1.475 62.757 61.300 -0.029 0.000 1.347 90 I CB -0.313 37.654 38.000 -0.055 0.000 1.044 90 I HN 0.147 nan 8.210 nan 0.000 0.408 91 R N 1.143 121.592 120.500 -0.085 0.000 2.075 91 R HA -0.228 4.113 4.340 0.001 0.000 0.232 91 R C 2.264 178.528 176.300 -0.060 0.000 1.126 91 R CA 1.789 57.841 56.100 -0.079 0.000 0.963 91 R CB -0.248 29.989 30.300 -0.105 0.000 0.858 91 R HN 0.366 nan 8.270 nan 0.000 0.435 92 E N -0.181 119.985 120.200 -0.058 0.000 2.118 92 E HA -0.195 4.155 4.350 0.001 0.000 0.195 92 E C 1.226 177.798 176.600 -0.047 0.000 0.992 92 E CA 1.370 57.740 56.400 -0.049 0.000 0.804 92 E CB -0.087 29.587 29.700 -0.042 0.000 0.741 92 E HN 0.512 nan 8.360 nan 0.000 0.458 93 A N -0.574 122.223 122.820 -0.039 0.000 2.251 93 A HA 0.314 4.634 4.320 0.001 0.000 0.209 93 A C 1.513 179.070 177.584 -0.045 0.000 1.187 93 A CA 0.821 52.834 52.037 -0.041 0.000 0.823 93 A CB 0.072 19.060 19.000 -0.019 0.000 0.846 93 A HN 0.475 nan 8.150 nan 0.000 0.486 94 G N -2.683 106.092 108.800 -0.041 0.000 2.205 94 G HA2 0.242 4.202 3.960 0.001 0.000 0.180 94 G HA3 0.242 4.202 3.960 0.001 0.000 0.180 94 G C 0.231 175.116 174.900 -0.025 0.000 1.004 94 G CA -0.012 45.064 45.100 -0.039 0.000 0.670 94 G HN 1.454 nan 8.290 nan 0.000 0.496 95 A N -0.125 122.683 122.820 -0.020 0.000 2.311 95 A HA 0.858 5.178 4.320 0.001 0.000 0.334 95 A C 0.258 177.827 177.584 -0.025 0.000 1.139 95 A CA -0.315 51.717 52.037 -0.008 0.000 0.830 95 A CB 1.742 20.749 19.000 0.012 0.000 1.234 95 A HN 1.072 nan 8.150 nan 0.000 0.483 96 V N 3.303 123.205 119.914 -0.019 0.000 2.508 96 V HA 0.275 4.395 4.120 0.001 0.000 0.281 96 V C -1.981 174.091 176.094 -0.036 0.000 1.041 96 V CA -0.834 61.444 62.300 -0.036 0.000 1.016 96 V CB 0.899 32.705 31.823 -0.028 0.000 0.984 96 V HN 0.784 nan 8.190 nan 0.000 0.478 97 P HA 0.397 nan 4.420 nan 0.000 0.287 97 P C -0.138 177.241 177.300 0.132 0.000 1.281 97 P CA 0.134 63.216 63.100 -0.030 0.000 0.781 97 P CB 1.555 33.089 31.700 -0.277 0.000 0.903 98 G N 2.638 111.541 108.800 0.171 0.000 2.714 98 G HA2 0.764 4.725 3.960 0.001 0.000 0.292 98 G HA3 0.764 4.725 3.960 0.001 0.000 0.292 98 G C -1.660 173.224 174.900 -0.027 0.000 1.308 98 G CA -0.878 44.279 45.100 0.096 0.000 0.964 98 G HN 0.570 nan 8.290 nan 0.000 0.484 99 I N -0.821 119.595 120.570 -0.256 0.000 2.722 99 I HA 0.383 4.553 4.170 0.001 0.000 0.292 99 I C -0.831 175.132 176.117 -0.255 0.000 1.267 99 I CA -0.730 60.304 61.300 -0.443 0.000 1.036 99 I CB 2.411 39.780 38.000 -1.051 0.000 1.281 99 I HN 0.527 nan 8.210 nan 0.000 0.423 100 Q N 6.989 126.687 119.800 -0.170 0.000 2.274 100 Q HA 0.505 4.845 4.340 0.001 0.000 0.256 100 Q C -1.698 174.279 176.000 -0.038 0.000 0.927 100 Q CA -0.643 55.122 55.803 -0.063 0.000 0.939 100 Q CB 1.226 29.954 28.738 -0.017 0.000 1.201 100 Q HN 0.634 nan 8.270 nan 0.000 0.426 101 L N 3.055 124.305 121.223 0.046 0.000 2.292 101 L HA 0.735 5.075 4.340 0.001 0.000 0.284 101 L C -0.276 176.748 176.870 0.257 0.000 1.065 101 L CA -0.578 54.318 54.840 0.095 0.000 0.806 101 L CB 1.387 43.556 42.059 0.184 0.000 1.175 101 L HN 0.713 nan 8.230 nan 0.000 0.431 102 A N 2.557 125.438 122.820 0.101 0.000 2.515 102 A HA 0.735 5.055 4.320 0.001 0.000 0.296 102 A C -1.547 176.051 177.584 0.023 0.000 1.094 102 A CA -0.463 51.663 52.037 0.147 0.000 0.718 102 A CB 1.852 20.883 19.000 0.052 0.000 1.307 102 A HN 0.746 nan 8.150 nan 0.000 0.408 103 H N 0.770 119.865 119.070 0.042 0.000 3.017 103 H HA 0.551 5.107 4.556 0.001 0.000 0.340 103 H C 0.277 175.615 175.328 0.017 0.000 1.014 103 H CA 0.183 56.240 56.048 0.016 0.000 1.341 103 H CB 1.961 31.797 29.762 0.124 0.000 1.739 103 H HN 0.770 nan 8.280 nan 0.000 0.506 104 A N 3.594 126.445 122.820 0.052 0.000 2.206 104 A HA 0.226 4.547 4.320 0.001 0.000 0.211 104 A C 1.719 179.518 177.584 0.358 0.000 1.158 104 A CA 1.064 53.157 52.037 0.094 0.000 0.761 104 A CB -0.527 18.419 19.000 -0.090 0.000 0.801 104 A HN 1.113 nan 8.150 nan 0.000 0.473 105 G N 1.048 110.160 108.800 0.520 0.000 2.672 105 G HA2 -0.475 3.485 3.960 0.001 0.000 0.324 105 G HA3 -0.475 3.485 3.960 0.001 0.000 0.324 105 G C 1.173 176.216 174.900 0.238 0.000 1.286 105 G CA 1.381 46.695 45.100 0.357 0.000 1.004 105 G HN 1.131 nan 8.290 nan 0.000 0.548 106 R N 1.018 121.610 120.500 0.152 0.000 2.307 106 R HA 0.194 4.534 4.340 0.001 0.000 0.199 106 R C 1.660 178.007 176.300 0.079 0.000 1.000 106 R CA 1.594 57.761 56.100 0.112 0.000 1.023 106 R CB -0.132 30.219 30.300 0.085 0.000 0.908 106 R HN 0.483 nan 8.270 nan 0.000 0.473 107 K N 0.846 121.268 120.400 0.036 0.000 2.397 107 K HA 0.274 4.595 4.320 0.001 0.000 0.202 107 K C 0.029 176.679 176.600 0.083 0.000 1.022 107 K CA -0.030 56.235 56.287 -0.037 0.000 1.141 107 K CB 1.197 33.533 32.500 -0.273 0.000 0.857 107 K HN 0.204 nan 8.250 nan 0.000 0.514 108 A N 1.043 123.921 122.820 0.096 0.000 2.483 108 A HA 0.445 4.766 4.320 0.001 0.000 0.238 108 A C 0.915 178.348 177.584 -0.252 0.000 1.070 108 A CA 0.652 52.703 52.037 0.023 0.000 0.770 108 A CB -0.258 18.849 19.000 0.179 0.000 1.008 108 A HN 0.466 nan 8.150 nan 0.000 0.497 109 G N 1.357 109.709 108.800 -0.746 0.000 2.546 109 G HA2 0.144 4.105 3.960 0.001 0.000 0.285 109 G HA3 0.144 4.105 3.960 0.001 0.000 0.285 109 G C 0.017 174.333 174.900 -0.973 0.000 1.105 109 G CA 0.389 44.401 45.100 -1.814 0.000 1.189 109 G HN 2.252 nan 8.290 nan 0.000 0.534 110 T N -2.004 112.180 114.554 -0.616 0.000 2.907 110 T HA 0.919 5.269 4.350 0.001 0.000 0.292 110 T C 0.505 175.008 174.700 -0.329 0.000 1.043 110 T CA 0.115 61.982 62.100 -0.389 0.000 1.003 110 T CB 2.233 70.969 68.868 -0.220 0.000 1.084 110 T HN 1.881 nan 8.240 nan 0.000 0.483 111 A N 2.040 124.689 122.820 -0.287 0.000 2.406 111 A HA 0.507 4.828 4.320 0.001 0.000 0.243 111 A C 0.644 177.998 177.584 -0.383 0.000 1.082 111 A CA -0.608 51.268 52.037 -0.267 0.000 0.786 111 A CB -0.201 18.664 19.000 -0.226 0.000 1.029 111 A HN 0.915 nan 8.150 nan 0.000 0.495 112 R N 1.496 121.696 120.500 -0.500 0.000 2.697 112 R HA 0.083 4.423 4.340 0.001 0.000 0.265 112 R C -1.871 173.904 176.300 -0.875 0.000 1.009 112 R CA -0.556 54.957 56.100 -0.978 0.000 1.099 112 R CB -0.198 29.243 30.300 -1.431 0.000 0.965 112 R HN 0.466 nan 8.270 nan 0.000 0.428 113 P HA -0.169 nan 4.420 nan 0.000 0.218 113 P C 0.332 177.520 177.300 -0.186 0.000 1.148 113 P CA 1.238 64.109 63.100 -0.382 0.000 0.822 113 P CB 0.018 31.592 31.700 -0.210 0.000 0.784 114 W N -0.660 120.537 121.300 -0.171 0.000 3.256 114 W HA 0.283 4.944 4.660 0.000 0.000 0.269 114 W C 0.580 177.038 176.519 -0.102 0.000 1.310 114 W CA -0.014 57.261 57.345 -0.117 0.000 1.673 114 W CB -1.007 28.384 29.460 -0.116 0.000 1.115 114 W HN -0.057 nan 8.180 nan 0.000 0.686 115 E N 0.354 120.348 120.200 -0.342 0.000 2.496 115 E HA 0.312 4.663 4.350 0.001 0.000 0.200 115 E C 1.590 178.099 176.600 -0.152 0.000 1.016 115 E CA 0.296 56.569 56.400 -0.211 0.000 0.962 115 E CB 0.394 29.919 29.700 -0.291 0.000 1.071 115 E HN 0.407 nan 8.360 nan 0.000 0.457 116 G N 0.432 109.155 108.800 -0.128 0.000 2.313 116 G HA2 -0.301 3.660 3.960 0.001 0.000 0.215 116 G HA3 -0.301 3.660 3.960 0.001 0.000 0.215 116 G C 1.007 175.835 174.900 -0.119 0.000 1.023 116 G CA -0.243 44.800 45.100 -0.095 0.000 0.626 116 G HN 0.688 nan 8.290 nan 0.000 0.503 117 G N -0.065 108.626 108.800 -0.182 0.000 2.160 117 G HA2 -0.204 3.756 3.960 0.001 0.000 0.251 117 G HA3 -0.204 3.756 3.960 0.001 0.000 0.251 117 G C 0.265 175.063 174.900 -0.170 0.000 1.008 117 G CA 1.195 46.183 45.100 -0.186 0.000 0.724 117 G HN 0.959 nan 8.290 nan 0.000 0.514 118 K N 0.590 120.881 120.400 -0.183 0.000 2.218 118 K HA 0.437 4.758 4.320 0.001 0.000 0.276 118 K C -2.111 174.316 176.600 -0.289 0.000 1.022 118 K CA -2.476 53.682 56.287 -0.214 0.000 0.946 118 K CB 0.499 32.898 32.500 -0.168 0.000 1.000 118 K HN 0.070 nan 8.250 nan 0.000 0.468 119 P HA 0.020 nan 4.420 nan 0.000 0.265 119 P C 0.308 177.416 177.300 -0.318 0.000 1.187 119 P CA 0.258 63.102 63.100 -0.427 0.000 0.766 119 P CB 0.418 31.781 31.700 -0.562 0.000 0.820 120 L N 1.550 122.550 121.223 -0.372 0.000 2.640 120 L HA 0.276 4.617 4.340 0.001 0.000 0.230 120 L C 1.393 178.190 176.870 -0.121 0.000 1.123 120 L CA 0.442 55.120 54.840 -0.270 0.000 0.900 120 L CB -0.405 41.423 42.059 -0.386 0.000 1.146 120 L HN 0.714 nan 8.230 nan 0.000 0.484 121 G N -0.911 107.817 108.800 -0.120 0.000 2.171 121 G HA2 -0.231 3.729 3.960 0.001 0.000 0.238 121 G HA3 -0.231 3.729 3.960 0.001 0.000 0.238 121 G C -0.214 174.799 174.900 0.188 0.000 1.039 121 G CA -0.511 44.603 45.100 0.023 0.000 0.759 121 G HN 0.100 nan 8.290 nan 0.000 0.501 122 W N -0.434 120.846 121.300 -0.034 0.000 2.093 122 W HA 0.513 5.174 4.660 0.001 0.000 0.352 122 W C 1.243 177.752 176.519 -0.017 0.000 1.294 122 W CA -1.383 55.940 57.345 -0.036 0.000 1.290 122 W CB 0.272 29.704 29.460 -0.047 0.000 1.149 122 W HN 0.219 nan 8.180 nan 0.000 0.606 123 R N 2.364 122.989 120.500 0.209 0.000 3.268 123 R HA 0.261 4.601 4.340 0.001 0.000 0.217 123 R C -0.224 176.160 176.300 0.140 0.000 1.568 123 R CA -0.189 55.982 56.100 0.119 0.000 1.322 123 R CB -0.575 29.751 30.300 0.044 0.000 1.280 123 R HN 0.308 nan 8.270 nan 0.000 0.667 124 V N 1.756 121.774 119.914 0.174 0.000 2.881 124 V HA 0.411 4.531 4.120 0.001 0.000 0.303 124 V C 0.441 176.620 176.094 0.142 0.000 1.070 124 V CA -0.553 61.858 62.300 0.185 0.000 1.074 124 V CB 1.289 33.226 31.823 0.190 0.000 1.012 124 V HN 0.291 nan 8.190 nan 0.000 0.482 125 V N 1.301 121.314 119.914 0.166 0.000 3.177 125 V HA 1.142 5.262 4.120 0.001 0.000 0.319 125 V C 0.386 176.547 176.094 0.112 0.000 1.125 125 V CA 0.086 62.458 62.300 0.119 0.000 1.029 125 V CB 1.053 32.941 31.823 0.108 0.000 1.119 125 V HN 1.913 nan 8.190 nan 0.000 0.452 126 G N -0.027 108.807 108.800 0.056 0.000 2.328 126 G HA2 0.511 4.471 3.960 0.001 0.000 0.295 126 G HA3 0.511 4.471 3.960 0.001 0.000 0.295 126 G C -2.791 172.004 174.900 -0.175 0.000 1.413 126 G CA 0.084 45.178 45.100 -0.010 0.000 0.817 126 G HN 0.557 nan 8.290 nan 0.000 0.546 127 P HA 0.112 nan 4.420 nan 0.000 0.218 127 P C 0.641 177.747 177.300 -0.324 0.000 1.152 127 P CA 0.801 63.449 63.100 -0.754 0.000 0.826 127 P CB 0.427 31.325 31.700 -1.336 0.000 0.790 128 S N -0.174 115.395 115.700 -0.218 0.000 2.599 128 S HA 0.464 4.935 4.470 0.001 0.000 0.287 128 S C -2.783 171.779 174.600 -0.064 0.000 1.105 128 S CA -1.260 56.870 58.200 -0.116 0.000 0.899 128 S CB 1.983 65.123 63.200 -0.099 0.000 1.100 128 S HN -0.001 nan 8.310 nan 0.000 0.482 129 P HA 0.386 nan 4.420 nan 0.000 0.225 129 P C -1.084 176.213 177.300 -0.004 0.000 1.813 129 P CA 0.112 63.205 63.100 -0.011 0.000 1.013 129 P CB -0.779 30.917 31.700 -0.007 0.000 1.961 130 I N 3.644 124.212 120.570 -0.003 0.000 2.439 130 I HA 0.299 4.469 4.170 0.001 0.000 0.283 130 I C -2.269 173.863 176.117 0.025 0.000 1.023 130 I CA -2.927 58.373 61.300 0.001 0.000 1.100 130 I CB 2.743 40.734 38.000 -0.016 0.000 1.238 130 I HN -0.084 nan 8.210 nan 0.000 0.445 131 P HA -0.008 nan 4.420 nan 0.000 0.271 131 P C 0.658 177.993 177.300 0.058 0.000 1.216 131 P CA -0.103 63.052 63.100 0.092 0.000 0.776 131 P CB 1.025 32.795 31.700 0.116 0.000 0.881 132 F N 2.441 122.306 119.950 -0.142 0.000 2.091 132 F HA -0.154 4.373 4.527 0.001 0.000 0.299 132 F C 0.650 176.257 175.800 -0.320 0.000 1.103 132 F CA 2.019 59.821 58.000 -0.329 0.000 1.228 132 F CB -0.010 38.589 39.000 -0.669 0.000 0.984 132 F HN 0.394 nan 8.300 nan 0.000 0.477 133 D N -2.191 118.040 120.400 -0.283 0.000 2.713 133 D HA 0.148 4.788 4.640 0.001 0.000 0.306 133 D C -1.456 174.956 176.300 0.186 0.000 1.299 133 D CA -0.696 53.208 54.000 -0.161 0.000 0.823 133 D CB 0.934 41.539 40.800 -0.325 0.000 1.353 133 D HN 0.006 nan 8.370 nan 0.000 0.447 134 E N -0.049 120.217 120.200 0.110 0.000 2.481 134 E HA 0.293 4.643 4.350 0.001 0.000 0.263 134 E C 0.861 177.562 176.600 0.169 0.000 0.992 134 E CA 1.061 57.528 56.400 0.112 0.000 0.938 134 E CB 0.343 30.072 29.700 0.050 0.000 0.933 134 E HN 0.768 nan 8.360 nan 0.000 0.453 135 G N 2.019 110.869 108.800 0.083 0.000 2.189 135 G HA2 -0.329 3.632 3.960 0.001 0.000 0.267 135 G HA3 -0.329 3.632 3.960 0.001 0.000 0.267 135 G C -0.230 174.629 174.900 -0.068 0.000 0.975 135 G CA 0.422 45.519 45.100 -0.006 0.000 0.644 135 G HN 0.506 nan 8.290 nan 0.000 0.537 136 Y N 1.741 122.063 120.300 0.037 0.000 2.334 136 Y HA 0.509 5.059 4.550 0.001 0.000 0.328 136 Y C -1.420 174.504 175.900 0.041 0.000 1.130 136 Y CA -1.912 56.221 58.100 0.055 0.000 1.163 136 Y CB 1.385 39.925 38.460 0.133 0.000 1.207 136 Y HN 0.002 nan 8.280 nan 0.000 0.471 137 P HA 0.051 nan 4.420 nan 0.000 0.271 137 P C -0.691 176.685 177.300 0.127 0.000 1.218 137 P CA -0.189 62.975 63.100 0.108 0.000 0.780 137 P CB 0.996 32.747 31.700 0.085 0.000 0.901 138 V N 5.418 125.384 119.914 0.088 0.000 2.585 138 V HA 0.081 4.202 4.120 0.001 0.000 0.296 138 V C -1.471 174.665 176.094 0.070 0.000 1.035 138 V CA -0.800 61.543 62.300 0.072 0.000 1.084 138 V CB -0.024 31.826 31.823 0.046 0.000 0.953 138 V HN 0.647 nan 8.190 nan 0.000 0.483 139 P HA 0.187 nan 4.420 nan 0.000 0.277 139 P C -0.538 176.785 177.300 0.038 0.000 1.240 139 P CA -0.559 62.579 63.100 0.064 0.000 0.798 139 P CB 0.729 32.464 31.700 0.059 0.000 0.979 140 E N 3.237 123.461 120.200 0.041 0.000 2.257 140 E HA 0.208 4.559 4.350 0.001 0.000 0.278 140 E C -2.141 174.463 176.600 0.006 0.000 1.049 140 E CA -2.246 54.167 56.400 0.022 0.000 0.876 140 E CB 0.078 29.794 29.700 0.027 0.000 1.035 140 E HN 0.232 nan 8.360 nan 0.000 0.419 141 P HA 0.017 nan 4.420 nan 0.000 0.271 141 P C -0.569 176.711 177.300 -0.032 0.000 1.220 141 P CA 0.106 63.182 63.100 -0.040 0.000 0.768 141 P CB 0.470 32.144 31.700 -0.043 0.000 0.848 142 L N 3.396 124.598 121.223 -0.034 0.000 2.456 142 L HA 0.147 4.487 4.340 0.001 0.000 0.272 142 L C 1.143 177.970 176.870 -0.072 0.000 1.189 142 L CA 0.018 54.831 54.840 -0.044 0.000 0.846 142 L CB 0.085 42.116 42.059 -0.047 0.000 1.111 142 L HN 0.471 nan 8.230 nan 0.000 0.475 143 D N 0.106 120.458 120.400 -0.079 0.000 2.487 143 D HA 0.125 4.765 4.640 0.001 0.000 0.262 143 D C 0.601 176.813 176.300 -0.147 0.000 1.130 143 D CA -0.649 53.302 54.000 -0.083 0.000 1.038 143 D CB 0.622 41.397 40.800 -0.043 0.000 1.142 143 D HN 0.457 nan 8.370 nan 0.000 0.575 144 E N -0.602 119.527 120.200 -0.118 0.000 2.118 144 E HA -0.236 4.115 4.350 0.001 0.000 0.195 144 E C 1.948 178.475 176.600 -0.122 0.000 0.992 144 E CA 1.481 57.794 56.400 -0.146 0.000 0.804 144 E CB -0.222 29.459 29.700 -0.031 0.000 0.741 144 E HN 0.562 nan 8.360 nan 0.000 0.458 145 A N 0.821 123.598 122.820 -0.072 0.000 1.898 145 A HA -0.082 4.238 4.320 0.001 0.000 0.216 145 A C 2.396 179.943 177.584 -0.063 0.000 1.181 145 A CA 1.621 53.629 52.037 -0.049 0.000 0.620 145 A CB -0.952 18.032 19.000 -0.028 0.000 0.819 145 A HN 0.373 nan 8.150 nan 0.000 0.442 146 G N -0.714 108.036 108.800 -0.083 0.000 2.402 146 G HA2 -0.189 3.772 3.960 0.001 0.000 0.216 146 G HA3 -0.189 3.772 3.960 0.001 0.000 0.216 146 G C 1.641 176.468 174.900 -0.122 0.000 1.162 146 G CA 1.104 46.158 45.100 -0.078 0.000 0.777 146 G HN 0.452 nan 8.290 nan 0.000 0.539 147 M N 0.052 119.488 119.600 -0.274 0.000 2.117 147 M HA -0.040 4.441 4.480 0.001 0.000 0.262 147 M C 2.424 178.649 176.300 -0.126 0.000 1.065 147 M CA 1.726 56.721 55.300 -0.509 0.000 1.114 147 M CB -0.169 31.749 32.600 -1.137 0.000 1.361 147 M HN 0.290 nan 8.290 nan 0.000 0.408 148 E N 0.649 120.803 120.200 -0.077 0.000 2.106 148 E HA -0.189 4.161 4.350 0.001 0.000 0.192 148 E C 1.958 178.597 176.600 0.064 0.000 0.984 148 E CA 1.297 57.717 56.400 0.034 0.000 0.806 148 E CB -0.125 29.585 29.700 0.016 0.000 0.750 148 E HN 0.291 nan 8.360 nan 0.000 0.458 149 R N 0.162 120.683 120.500 0.036 0.000 2.073 149 R HA -0.115 4.225 4.340 0.001 0.000 0.234 149 R C 2.270 178.627 176.300 0.095 0.000 1.134 149 R CA 1.798 57.928 56.100 0.050 0.000 0.952 149 R CB -0.383 29.932 30.300 0.024 0.000 0.850 149 R HN 0.307 nan 8.270 nan 0.000 0.433 150 I N 1.048 121.695 120.570 0.128 0.000 2.394 150 I HA -0.250 3.921 4.170 0.001 0.000 0.251 150 I C 2.441 178.759 176.117 0.335 0.000 1.136 150 I CA 0.700 62.121 61.300 0.202 0.000 1.425 150 I CB -0.108 38.008 38.000 0.193 0.000 1.079 150 I HN 0.305 nan 8.210 nan 0.000 0.425 151 L N 0.158 121.581 121.223 0.334 0.000 2.093 151 L HA -0.217 4.123 4.340 0.001 0.000 0.208 151 L C 2.564 179.564 176.870 0.217 0.000 1.085 151 L CA 1.394 56.406 54.840 0.287 0.000 0.755 151 L CB -0.266 41.931 42.059 0.230 0.000 0.904 151 L HN 0.233 nan 8.230 nan 0.000 0.435 152 Q N 0.206 120.099 119.800 0.155 0.000 2.167 152 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 152 Q C 2.341 178.404 176.000 0.105 0.000 0.970 152 Q CA 1.510 57.380 55.803 0.110 0.000 0.855 152 Q CB -0.412 28.372 28.738 0.078 0.000 0.911 152 Q HN 0.697 nan 8.270 nan 0.000 0.438 153 A N -0.064 122.816 122.820 0.100 0.000 1.933 153 A HA -0.147 4.173 4.320 0.001 0.000 0.218 153 A C 1.883 179.457 177.584 -0.018 0.000 1.175 153 A CA 1.022 53.080 52.037 0.035 0.000 0.628 153 A CB -0.712 18.291 19.000 0.004 0.000 0.814 153 A HN 0.253 nan 8.150 nan 0.000 0.444 154 F N -0.241 119.740 119.950 0.052 0.000 2.113 154 F HA -0.136 4.391 4.527 0.001 0.000 0.297 154 F C 2.475 178.280 175.800 0.009 0.000 1.103 154 F CA 1.635 59.648 58.000 0.021 0.000 1.248 154 F CB -0.502 38.489 39.000 -0.015 0.000 0.999 154 F HN 0.028 nan 8.300 nan 0.000 0.475 155 V N -0.349 119.685 119.914 0.200 0.000 2.295 155 V HA -0.229 3.891 4.120 0.001 0.000 0.246 155 V C 2.311 178.451 176.094 0.077 0.000 1.049 155 V CA 1.781 64.149 62.300 0.113 0.000 1.024 155 V CB -0.479 31.396 31.823 0.086 0.000 0.648 155 V HN 0.219 nan 8.190 nan 0.000 0.447 156 E N 0.627 120.868 120.200 0.068 0.000 2.106 156 E HA -0.102 4.248 4.350 0.001 0.000 0.192 156 E C 2.347 178.967 176.600 0.034 0.000 0.984 156 E CA 1.269 57.697 56.400 0.048 0.000 0.806 156 E CB -0.813 28.916 29.700 0.050 0.000 0.750 156 E HN 0.591 nan 8.360 nan 0.000 0.458 157 G N 1.383 110.198 108.800 0.024 0.000 2.446 157 G HA2 -0.275 3.685 3.960 0.001 0.000 0.217 157 G HA3 -0.275 3.685 3.960 0.001 0.000 0.217 157 G C 1.753 176.651 174.900 -0.002 0.000 1.168 157 G CA 1.583 46.676 45.100 -0.011 0.000 0.771 157 G HN 0.412 nan 8.290 nan 0.000 0.551 158 A N 0.616 123.457 122.820 0.035 0.000 1.902 158 A HA -0.011 4.309 4.320 0.001 0.000 0.217 158 A C 2.453 180.051 177.584 0.024 0.000 1.181 158 A CA 1.713 53.767 52.037 0.029 0.000 0.623 158 A CB -0.402 18.627 19.000 0.048 0.000 0.818 158 A HN 0.366 nan 8.150 nan 0.000 0.443 159 R N -1.128 119.390 120.500 0.030 0.000 2.081 159 R HA -0.110 4.231 4.340 0.001 0.000 0.235 159 R C 2.527 178.843 176.300 0.028 0.000 1.131 159 R CA 1.592 57.708 56.100 0.027 0.000 0.960 159 R CB -0.265 30.051 30.300 0.027 0.000 0.856 159 R HN 0.593 nan 8.270 nan 0.000 0.436 160 R N 0.618 121.132 120.500 0.024 0.000 2.075 160 R HA -0.084 4.257 4.340 0.001 0.000 0.232 160 R C 2.168 178.497 176.300 0.048 0.000 1.126 160 R CA 1.451 57.568 56.100 0.027 0.000 0.963 160 R CB -0.243 30.067 30.300 0.016 0.000 0.858 160 R HN 0.209 nan 8.270 nan 0.000 0.435 161 A N 1.015 123.856 122.820 0.035 0.000 1.940 161 A HA -0.155 4.166 4.320 0.001 0.000 0.219 161 A C 2.164 179.860 177.584 0.187 0.000 1.176 161 A CA 1.370 53.464 52.037 0.095 0.000 0.631 161 A CB -0.561 18.406 19.000 -0.055 0.000 0.814 161 A HN 0.365 nan 8.150 nan 0.000 0.446 162 L N -1.295 119.983 121.223 0.091 0.000 2.027 162 L HA -0.149 4.191 4.340 0.001 0.000 0.206 162 L C 2.787 179.686 176.870 0.048 0.000 1.074 162 L CA 1.310 56.191 54.840 0.068 0.000 0.745 162 L CB -0.483 41.597 42.059 0.035 0.000 0.898 162 L HN 0.341 nan 8.230 nan 0.000 0.433 163 R N 0.038 120.563 120.500 0.042 0.000 2.193 163 R HA -0.110 4.231 4.340 0.001 0.000 0.229 163 R C 2.040 178.353 176.300 0.022 0.000 1.110 163 R CA 1.121 57.235 56.100 0.024 0.000 0.988 163 R CB -0.319 29.993 30.300 0.021 0.000 0.871 163 R HN 0.332 nan 8.270 nan 0.000 0.458 164 A N -0.204 122.652 122.820 0.061 0.000 2.218 164 A HA 0.235 4.556 4.320 0.001 0.000 0.209 164 A C 1.432 178.959 177.584 -0.095 0.000 1.168 164 A CA 0.795 52.855 52.037 0.038 0.000 0.804 164 A CB 0.179 19.281 19.000 0.171 0.000 0.834 164 A HN 0.424 nan 8.150 nan 0.000 0.482 165 G N -1.983 106.769 108.800 -0.079 0.000 2.176 165 G HA2 -0.217 3.744 3.960 0.001 0.000 0.232 165 G HA3 -0.217 3.744 3.960 0.001 0.000 0.232 165 G C -0.018 174.730 174.900 -0.252 0.000 0.986 165 G CA -0.086 44.907 45.100 -0.179 0.000 0.643 165 G HN 0.290 nan 8.290 nan 0.000 0.522 166 F N 1.071 120.977 119.950 -0.073 0.000 2.484 166 F HA 0.465 4.992 4.527 0.000 0.000 0.360 166 F C 1.736 177.481 175.800 -0.091 0.000 1.101 166 F CA 0.624 58.568 58.000 -0.092 0.000 1.251 166 F CB 0.969 39.906 39.000 -0.105 0.000 1.132 166 F HN 0.088 nan 8.300 nan 0.000 0.570 167 Q N 0.957 120.786 119.800 0.048 0.000 2.280 167 Q HA 0.246 4.586 4.340 0.001 0.000 0.228 167 Q C -0.803 175.159 176.000 -0.064 0.000 0.857 167 Q CA 0.154 55.947 55.803 -0.017 0.000 0.939 167 Q CB 1.254 29.966 28.738 -0.043 0.000 1.114 167 Q HN 0.367 nan 8.270 nan 0.000 0.514 168 V N 1.991 121.844 119.914 -0.102 0.000 2.531 168 V HA 0.322 4.442 4.120 0.001 0.000 0.301 168 V C -0.798 175.148 176.094 -0.247 0.000 1.034 168 V CA -0.710 61.421 62.300 -0.282 0.000 0.865 168 V CB 2.008 33.522 31.823 -0.516 0.000 0.995 168 V HN 0.130 nan 8.190 nan 0.000 0.424 169 I N 3.974 124.411 120.570 -0.222 0.000 2.354 169 I HA 0.495 4.666 4.170 0.001 0.000 0.292 169 I C 0.098 176.139 176.117 -0.127 0.000 0.989 169 I CA -0.369 60.845 61.300 -0.144 0.000 1.188 169 I CB 1.570 39.534 38.000 -0.061 0.000 1.342 169 I HN 0.752 nan 8.210 nan 0.000 0.457 170 E N 6.846 126.996 120.200 -0.084 0.000 2.171 170 E HA 0.533 4.884 4.350 0.001 0.000 0.271 170 E C -1.426 175.205 176.600 0.052 0.000 0.916 170 E CA -0.667 55.754 56.400 0.034 0.000 0.774 170 E CB 1.585 31.331 29.700 0.077 0.000 1.128 170 E HN 0.493 nan 8.360 nan 0.000 0.403 171 L N 4.095 125.353 121.223 0.059 0.000 2.276 171 L HA 0.226 4.566 4.340 0.001 0.000 0.286 171 L C 0.215 177.141 176.870 0.094 0.000 1.061 171 L CA -0.828 54.049 54.840 0.062 0.000 0.807 171 L CB 0.823 42.834 42.059 -0.081 0.000 1.177 171 L HN 0.543 nan 8.230 nan 0.000 0.429 172 H N 5.873 124.987 119.070 0.075 0.000 3.109 172 H HA 0.221 4.777 4.556 0.001 0.000 0.266 172 H C -0.084 175.266 175.328 0.036 0.000 1.334 172 H CA -0.023 56.062 56.048 0.061 0.000 1.456 172 H CB 0.613 30.437 29.762 0.103 0.000 1.587 172 H HN 0.557 nan 8.280 nan 0.000 0.500 173 M N 3.804 123.531 119.600 0.213 0.000 2.771 173 M HA 0.349 4.830 4.480 0.001 0.000 0.341 173 M C 0.183 176.523 176.300 0.066 0.000 1.226 173 M CA -0.259 55.096 55.300 0.090 0.000 0.955 173 M CB 0.518 33.127 32.600 0.014 0.000 1.318 173 M HN 0.406 nan 8.290 nan 0.000 0.514 174 A N -1.057 121.912 122.820 0.248 0.000 2.389 174 A HA 0.684 5.004 4.320 0.001 0.000 0.293 174 A C 0.029 177.725 177.584 0.186 0.000 1.186 174 A CA -0.445 51.625 52.037 0.055 0.000 0.828 174 A CB 0.410 19.243 19.000 -0.279 0.000 1.369 174 A HN 0.741 nan 8.150 nan 0.000 0.446 175 H N -1.123 118.020 119.070 0.121 0.000 2.936 175 H HA -0.201 4.356 4.556 0.001 0.000 0.276 175 H C 1.253 176.355 175.328 -0.378 0.000 1.216 175 H CA 0.950 56.987 56.048 -0.018 0.000 1.132 175 H CB -1.496 28.372 29.762 0.178 0.000 1.303 175 H HN 2.244 nan 8.280 nan 0.000 0.370 176 G N -1.330 107.398 108.800 -0.120 0.000 2.166 176 G HA2 -0.403 3.557 3.960 0.001 0.000 0.260 176 G HA3 -0.403 3.557 3.960 0.001 0.000 0.260 176 G C 0.188 174.920 174.900 -0.280 0.000 0.986 176 G CA 0.945 45.939 45.100 -0.177 0.000 0.683 176 G HN 0.550 nan 8.290 nan 0.000 0.527 177 Y N -1.233 119.048 120.300 -0.031 0.000 2.330 177 Y HA 0.500 5.051 4.550 0.001 0.000 0.387 177 Y C 1.910 177.828 175.900 0.031 0.000 1.365 177 Y CA -0.413 57.657 58.100 -0.051 0.000 1.828 177 Y CB -0.487 37.868 38.460 -0.175 0.000 1.696 177 Y HN 0.050 nan 8.280 nan 0.000 0.616 178 L N 0.256 121.658 121.223 0.298 0.000 1.956 178 L HA -0.214 4.126 4.340 0.001 0.000 0.216 178 L C 1.846 178.892 176.870 0.294 0.000 1.073 178 L CA 1.844 56.855 54.840 0.286 0.000 0.762 178 L CB -0.967 41.242 42.059 0.251 0.000 0.889 178 L HN 0.660 nan 8.230 nan 0.000 0.433 179 L N -1.312 120.013 121.223 0.169 0.000 2.156 179 L HA -0.142 4.198 4.340 0.001 0.000 0.208 179 L C 2.691 179.561 176.870 -0.001 0.000 1.095 179 L CA 1.250 56.113 54.840 0.039 0.000 0.770 179 L CB -0.694 41.266 42.059 -0.165 0.000 0.914 179 L HN 0.423 nan 8.230 nan 0.000 0.439 180 S N -0.007 115.680 115.700 -0.021 0.000 2.382 180 S HA -0.191 4.279 4.470 0.001 0.000 0.228 180 S C 2.254 176.796 174.600 -0.098 0.000 1.027 180 S CA 1.756 59.877 58.200 -0.132 0.000 0.991 180 S CB -0.174 62.983 63.200 -0.071 0.000 0.823 180 S HN 0.598 nan 8.310 nan 0.000 0.469 181 S N -0.185 115.528 115.700 0.022 0.000 2.428 181 S HA 0.043 4.514 4.470 0.001 0.000 0.230 181 S C 1.583 176.179 174.600 -0.008 0.000 1.014 181 S CA 0.611 58.812 58.200 0.002 0.000 0.957 181 S CB -0.924 62.282 63.200 0.010 0.000 0.784 181 S HN 0.538 nan 8.310 nan 0.000 0.499 182 F N 1.737 121.668 119.950 -0.031 0.000 2.234 182 F HA 0.146 4.673 4.527 0.001 0.000 0.299 182 F C 2.094 177.859 175.800 -0.058 0.000 1.087 182 F CA 1.021 59.025 58.000 0.006 0.000 1.340 182 F CB -0.266 38.791 39.000 0.096 0.000 1.031 182 F HN 0.180 nan 8.300 nan 0.000 0.500 183 L N -1.566 119.619 121.223 -0.064 0.000 2.095 183 L HA -0.063 4.278 4.340 0.001 0.000 0.204 183 L C 1.377 178.232 176.870 -0.024 0.000 1.080 183 L CA 0.412 55.077 54.840 -0.292 0.000 0.759 183 L CB -0.596 40.775 42.059 -1.147 0.000 0.914 183 L HN -0.108 nan 8.230 nan 0.000 0.439 184 S N 0.930 116.595 115.700 -0.059 0.000 2.505 184 S HA 0.158 4.628 4.470 0.001 0.000 0.276 184 S C -1.423 173.224 174.600 0.079 0.000 1.274 184 S CA -1.468 56.783 58.200 0.085 0.000 1.053 184 S CB 0.823 64.036 63.200 0.022 0.000 0.919 184 S HN -0.011 nan 8.310 nan 0.000 0.490 185 P HA -0.029 nan 4.420 nan 0.000 0.234 185 P C 1.157 178.472 177.300 0.026 0.000 1.167 185 P CA 0.643 63.777 63.100 0.056 0.000 0.763 185 P CB 0.015 31.748 31.700 0.055 0.000 0.835 186 L N -0.176 121.065 121.223 0.029 0.000 2.217 186 L HA -0.059 4.282 4.340 0.001 0.000 0.211 186 L C 2.376 179.241 176.870 -0.009 0.000 1.107 186 L CA 1.797 56.642 54.840 0.009 0.000 0.783 186 L CB -0.903 41.166 42.059 0.017 0.000 0.919 186 L HN 0.114 nan 8.230 nan 0.000 0.442 187 S N -2.164 113.528 115.700 -0.013 0.000 2.506 187 S HA 0.062 4.533 4.470 0.001 0.000 0.219 187 S C 0.820 175.375 174.600 -0.076 0.000 1.031 187 S CA -0.347 57.833 58.200 -0.034 0.000 0.911 187 S CB -0.070 63.116 63.200 -0.025 0.000 0.812 187 S HN 0.286 nan 8.310 nan 0.000 0.497 188 N N 1.999 120.654 118.700 -0.074 0.000 2.558 188 N HA 0.271 5.011 4.740 0.001 0.000 0.242 188 N C -0.680 174.799 175.510 -0.052 0.000 0.979 188 N CA -0.133 52.848 53.050 -0.115 0.000 0.931 188 N CB 0.936 39.354 38.487 -0.115 0.000 1.122 188 N HN 0.090 nan 8.380 nan 0.000 0.508 189 Q N 2.300 122.067 119.800 -0.055 0.000 2.211 189 Q HA 0.231 4.571 4.340 0.001 0.000 0.301 189 Q C -0.218 175.770 176.000 -0.021 0.000 0.884 189 Q CA -0.220 55.568 55.803 -0.026 0.000 1.115 189 Q CB 0.604 29.328 28.738 -0.023 0.000 1.217 189 Q HN 0.485 nan 8.270 nan 0.000 0.451 190 R N 0.171 120.657 120.500 -0.022 0.000 2.738 190 R HA 0.119 4.459 4.340 0.001 0.000 0.268 190 R C 1.277 177.591 176.300 0.022 0.000 1.062 190 R CA 0.704 56.805 56.100 0.002 0.000 1.158 190 R CB 0.456 30.772 30.300 0.027 0.000 1.046 190 R HN 0.103 nan 8.270 nan 0.000 0.493 191 T N -3.728 110.841 114.554 0.026 0.000 3.043 191 T HA 0.015 4.365 4.350 0.001 0.000 0.272 191 T C 0.381 175.098 174.700 0.028 0.000 0.990 191 T CA -0.389 61.724 62.100 0.022 0.000 0.897 191 T CB -0.080 68.796 68.868 0.013 0.000 1.111 191 T HN 0.647 nan 8.240 nan 0.000 0.529 192 D N 2.517 122.949 120.400 0.052 0.000 2.206 192 D HA 0.378 5.019 4.640 0.001 0.000 0.272 192 D C 1.699 178.008 176.300 0.016 0.000 1.196 192 D CA -0.029 54.006 54.000 0.058 0.000 1.012 192 D CB -0.270 40.602 40.800 0.118 0.000 1.139 192 D HN 0.107 nan 8.370 nan 0.000 0.522 193 A N -1.898 120.890 122.820 -0.055 0.000 2.206 193 A HA -0.003 4.317 4.320 0.001 0.000 0.211 193 A C 1.116 178.449 177.584 -0.418 0.000 1.158 193 A CA 0.471 52.348 52.037 -0.268 0.000 0.761 193 A CB -0.831 17.920 19.000 -0.416 0.000 0.801 193 A HN 0.500 nan 8.150 nan 0.000 0.473 194 Y N -0.898 119.460 120.300 0.098 0.000 2.507 194 Y HA 0.422 4.972 4.550 0.001 0.000 0.254 194 Y C 1.217 177.222 175.900 0.176 0.000 1.171 194 Y CA -0.049 58.157 58.100 0.177 0.000 1.238 194 Y CB 0.530 39.144 38.460 0.256 0.000 1.148 194 Y HN 0.283 nan 8.280 nan 0.000 0.525 195 G N -1.864 107.037 108.800 0.168 0.000 2.690 195 G HA2 0.531 4.492 3.960 0.001 0.000 0.291 195 G HA3 0.531 4.492 3.960 0.001 0.000 0.291 195 G C 0.133 175.070 174.900 0.062 0.000 1.403 195 G CA -0.191 44.975 45.100 0.111 0.000 0.864 195 G HN 0.320 nan 8.290 nan 0.000 0.480 196 G N -0.026 108.805 108.800 0.051 0.000 2.979 196 G HA2 0.124 4.084 3.960 0.001 0.000 0.238 196 G HA3 0.124 4.084 3.960 0.001 0.000 0.238 196 G C 0.999 175.918 174.900 0.031 0.000 1.805 196 G CA 0.697 45.815 45.100 0.030 0.000 1.389 196 G HN 2.308 nan 8.290 nan 0.000 0.517 197 S N 1.204 116.918 115.700 0.024 0.000 2.584 197 S HA 0.466 4.936 4.470 0.001 0.000 0.270 197 S C 1.596 176.221 174.600 0.042 0.000 1.346 197 S CA 0.561 58.772 58.200 0.019 0.000 1.018 197 S CB 1.559 64.763 63.200 0.008 0.000 0.899 197 S HN 1.783 nan 8.310 nan 0.000 0.542 198 L N 1.195 122.433 121.223 0.026 0.000 2.042 198 L HA -0.045 4.295 4.340 0.001 0.000 0.210 198 L C 2.321 179.245 176.870 0.089 0.000 1.076 198 L CA 2.092 56.957 54.840 0.042 0.000 0.749 198 L CB -1.200 40.833 42.059 -0.043 0.000 0.893 198 L HN 0.864 nan 8.230 nan 0.000 0.432 199 E N -0.237 119.998 120.200 0.058 0.000 2.110 199 E HA -0.177 4.173 4.350 0.001 0.000 0.193 199 E C 2.010 178.653 176.600 0.072 0.000 0.988 199 E CA 1.296 57.737 56.400 0.068 0.000 0.804 199 E CB -0.242 29.478 29.700 0.033 0.000 0.745 199 E HN 0.515 nan 8.360 nan 0.000 0.458 200 N N 0.122 118.853 118.700 0.053 0.000 2.106 200 N HA -0.075 4.666 4.740 0.001 0.000 0.188 200 N C 1.549 177.141 175.510 0.136 0.000 1.029 200 N CA 0.921 53.992 53.050 0.036 0.000 0.848 200 N CB -0.120 38.375 38.487 0.014 0.000 1.007 200 N HN 0.075 nan 8.380 nan 0.000 0.423 201 R N 0.073 120.673 120.500 0.168 0.000 2.120 201 R HA 0.068 4.409 4.340 0.001 0.000 0.234 201 R C 1.881 178.309 176.300 0.214 0.000 1.123 201 R CA 0.949 57.186 56.100 0.229 0.000 0.975 201 R CB -0.152 30.281 30.300 0.221 0.000 0.866 201 R HN 0.297 nan 8.270 nan 0.000 0.446 202 M N -0.514 119.199 119.600 0.189 0.000 2.492 202 M HA -0.037 4.443 4.480 0.001 0.000 0.262 202 M C 2.174 178.583 176.300 0.182 0.000 1.090 202 M CA 0.827 56.222 55.300 0.157 0.000 1.110 202 M CB -0.095 32.665 32.600 0.266 0.000 1.407 202 M HN 0.082 nan 8.290 nan 0.000 0.470 203 R N 0.580 121.200 120.500 0.199 0.000 2.082 203 R HA -0.208 4.133 4.340 0.001 0.000 0.234 203 R C 2.107 178.581 176.300 0.289 0.000 1.136 203 R CA 1.982 58.202 56.100 0.200 0.000 0.935 203 R CB -0.347 29.998 30.300 0.075 0.000 0.842 203 R HN 0.285 nan 8.270 nan 0.000 0.430 204 F N 1.519 121.571 119.950 0.170 0.000 2.113 204 F HA 0.065 4.593 4.527 0.000 0.000 0.297 204 F C -1.252 174.444 175.800 -0.173 0.000 1.103 204 F CA 0.362 58.313 58.000 -0.082 0.000 1.248 204 F CB -1.049 37.630 39.000 -0.535 0.000 0.999 204 F HN 0.032 nan 8.300 nan 0.000 0.475 205 P HA -0.197 nan 4.420 nan 0.000 0.216 205 P C 2.125 179.343 177.300 -0.138 0.000 1.153 205 P CA 1.879 64.781 63.100 -0.330 0.000 0.858 205 P CB -0.173 31.425 31.700 -0.169 0.000 0.789 206 L N -1.323 119.923 121.223 0.039 0.000 2.156 206 L HA -0.142 4.198 4.340 0.001 0.000 0.208 206 L C 2.631 179.482 176.870 -0.033 0.000 1.095 206 L CA 1.275 56.146 54.840 0.051 0.000 0.770 206 L CB -0.779 41.352 42.059 0.120 0.000 0.914 206 L HN 0.008 nan 8.230 nan 0.000 0.439 207 Q N -0.557 119.221 119.800 -0.037 0.000 2.050 207 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 207 Q C 2.360 178.282 176.000 -0.130 0.000 0.980 207 Q CA 1.573 57.361 55.803 -0.025 0.000 0.840 207 Q CB -0.143 28.654 28.738 0.097 0.000 0.898 207 Q HN 0.337 nan 8.270 nan 0.000 0.424 208 V N 1.032 120.745 119.914 -0.335 0.000 2.287 208 V HA -0.318 3.802 4.120 0.001 0.000 0.248 208 V C 2.284 178.215 176.094 -0.272 0.000 1.053 208 V CA 1.886 63.940 62.300 -0.409 0.000 1.027 208 V CB -1.142 30.193 31.823 -0.813 0.000 0.646 208 V HN 0.418 nan 8.190 nan 0.000 0.447 209 A N -0.649 122.031 122.820 -0.233 0.000 1.883 209 A HA -0.344 3.976 4.320 0.001 0.000 0.217 209 A C 2.285 179.812 177.584 -0.096 0.000 1.186 209 A CA 2.375 54.320 52.037 -0.154 0.000 0.624 209 A CB -0.633 18.287 19.000 -0.133 0.000 0.822 209 A HN 0.614 nan 8.150 nan 0.000 0.444 210 Q N -0.701 119.054 119.800 -0.075 0.000 2.050 210 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 210 Q C 2.158 178.141 176.000 -0.029 0.000 0.980 210 Q CA 1.814 57.592 55.803 -0.042 0.000 0.840 210 Q CB -0.359 28.366 28.738 -0.022 0.000 0.898 210 Q HN 0.601 nan 8.270 nan 0.000 0.424 211 A N -0.369 122.434 122.820 -0.029 0.000 2.015 211 A HA -0.072 4.248 4.320 0.001 0.000 0.219 211 A C 2.099 179.684 177.584 0.000 0.000 1.163 211 A CA 1.213 53.247 52.037 -0.005 0.000 0.646 211 A CB -0.297 18.708 19.000 0.008 0.000 0.806 211 A HN 0.317 nan 8.150 nan 0.000 0.448 212 V N -0.067 119.837 119.914 -0.017 0.000 2.488 212 V HA -0.137 3.983 4.120 0.001 0.000 0.246 212 V C 2.591 178.684 176.094 -0.002 0.000 1.046 212 V CA 1.883 64.185 62.300 0.002 0.000 1.053 212 V CB -0.674 31.147 31.823 -0.004 0.000 0.679 212 V HN 0.595 nan 8.190 nan 0.000 0.458 213 R N 1.373 121.863 120.500 -0.016 0.000 2.159 213 R HA -0.179 4.161 4.340 0.001 0.000 0.237 213 R C 1.872 178.171 176.300 -0.003 0.000 1.131 213 R CA 1.704 57.797 56.100 -0.011 0.000 0.982 213 R CB -0.603 29.685 30.300 -0.020 0.000 0.868 213 R HN 0.646 nan 8.270 nan 0.000 0.453 214 E N -0.533 119.667 120.200 0.000 0.000 2.285 214 E HA -0.057 4.293 4.350 0.001 0.000 0.194 214 E C 1.502 178.107 176.600 0.009 0.000 0.997 214 E CA 1.157 57.560 56.400 0.005 0.000 0.845 214 E CB 0.209 29.914 29.700 0.007 0.000 0.782 214 E HN 0.373 nan 8.360 nan 0.000 0.491 215 V N -2.093 117.828 119.914 0.012 0.000 3.660 215 V HA 0.148 4.268 4.120 0.001 0.000 0.276 215 V C 0.700 176.802 176.094 0.013 0.000 1.317 215 V CA -0.269 62.041 62.300 0.015 0.000 1.097 215 V CB 0.437 32.273 31.823 0.022 0.000 0.863 215 V HN -0.162 nan 8.190 nan 0.000 0.438 216 V N 3.696 123.615 119.914 0.009 0.000 2.368 216 V HA 0.403 4.523 4.120 0.001 0.000 0.266 216 V C -2.143 173.953 176.094 0.004 0.000 1.045 216 V CA -1.686 60.618 62.300 0.006 0.000 0.899 216 V CB 0.568 32.393 31.823 0.003 0.000 1.006 216 V HN 0.371 nan 8.190 nan 0.000 0.470 217 P HA -0.014 nan 4.420 nan 0.000 0.264 217 P C 0.909 178.210 177.300 0.002 0.000 1.179 217 P CA -0.065 63.037 63.100 0.002 0.000 0.763 217 P CB 0.443 32.143 31.700 0.001 0.000 0.806 218 R N 4.514 125.015 120.500 0.002 0.000 2.241 218 R HA -0.144 4.196 4.340 0.001 0.000 0.224 218 R C 0.970 177.273 176.300 0.006 0.000 1.101 218 R CA 1.536 57.638 56.100 0.004 0.000 0.995 218 R CB -0.288 30.013 30.300 0.002 0.000 0.870 218 R HN 0.530 nan 8.270 nan 0.000 0.463 219 E N 0.821 121.024 120.200 0.004 0.000 2.435 219 E HA -0.003 4.347 4.350 0.001 0.000 0.195 219 E C 0.452 177.054 176.600 0.004 0.000 1.029 219 E CA 0.105 56.508 56.400 0.004 0.000 0.865 219 E CB -0.091 29.609 29.700 0.001 0.000 0.833 219 E HN 0.325 nan 8.360 nan 0.000 0.510 220 L N 2.672 123.895 121.223 0.001 0.000 2.307 220 L HA 0.368 4.709 4.340 0.001 0.000 0.282 220 L C -2.329 174.543 176.870 0.002 0.000 1.051 220 L CA -2.474 52.362 54.840 -0.006 0.000 0.804 220 L CB 1.181 43.231 42.059 -0.015 0.000 1.197 220 L HN -0.187 nan 8.230 nan 0.000 0.431 221 P HA 0.136 nan 4.420 nan 0.000 0.276 221 P C -0.923 176.396 177.300 0.033 0.000 1.230 221 P CA -0.421 62.717 63.100 0.063 0.000 0.776 221 P CB 0.954 32.730 31.700 0.128 0.000 0.888 222 L N 4.948 126.235 121.223 0.107 0.000 2.265 222 L HA 0.501 4.842 4.340 0.001 0.000 0.289 222 L C -1.145 175.902 176.870 0.295 0.000 1.033 222 L CA -0.373 54.534 54.840 0.112 0.000 0.814 222 L CB -0.320 41.766 42.059 0.045 0.000 1.203 222 L HN 0.085 nan 8.230 nan 0.000 0.423 223 F N 4.455 124.382 119.950 -0.040 0.000 2.397 223 F HA 0.614 5.142 4.527 0.001 0.000 0.331 223 F C 0.211 175.976 175.800 -0.059 0.000 1.090 223 F CA -0.971 57.002 58.000 -0.046 0.000 1.065 223 F CB 1.812 40.791 39.000 -0.036 0.000 1.184 223 F HN 0.104 nan 8.300 nan 0.000 0.499 224 V N 3.259 123.217 119.914 0.073 0.000 2.588 224 V HA 0.479 4.600 4.120 0.001 0.000 0.304 224 V C -0.343 175.754 176.094 0.006 0.000 1.042 224 V CA -1.034 61.277 62.300 0.020 0.000 0.877 224 V CB 2.171 33.964 31.823 -0.052 0.000 0.996 224 V HN 0.686 nan 8.190 nan 0.000 0.425 225 R N 3.095 123.597 120.500 0.003 0.000 2.407 225 R HA 0.844 5.185 4.340 0.001 0.000 0.303 225 R C -1.665 174.623 176.300 -0.021 0.000 0.981 225 R CA -0.293 55.781 56.100 -0.045 0.000 0.905 225 R CB 1.907 32.115 30.300 -0.154 0.000 1.099 225 R HN 0.533 nan 8.270 nan 0.000 0.459 226 V N 2.679 122.586 119.914 -0.012 0.000 2.925 226 V HA 0.358 4.479 4.120 0.001 0.000 0.311 226 V C -0.937 175.134 176.094 -0.039 0.000 1.104 226 V CA -0.611 61.679 62.300 -0.016 0.000 0.954 226 V CB 2.769 34.649 31.823 0.094 0.000 1.022 226 V HN 0.931 nan 8.190 nan 0.000 0.427 227 S N 4.536 120.185 115.700 -0.084 0.000 2.414 227 S HA 0.332 4.802 4.470 0.001 0.000 0.290 227 S C 1.206 175.731 174.600 -0.125 0.000 1.160 227 S CA 0.265 58.441 58.200 -0.039 0.000 1.069 227 S CB 1.101 64.306 63.200 0.009 0.000 1.012 227 S HN 1.127 nan 8.310 nan 0.000 0.510 228 A N 3.398 126.126 122.820 -0.154 0.000 2.019 228 A HA 0.047 4.367 4.320 0.001 0.000 0.219 228 A C 1.387 178.754 177.584 -0.360 0.000 1.164 228 A CA 1.302 53.194 52.037 -0.240 0.000 0.644 228 A CB -0.060 18.644 19.000 -0.494 0.000 0.805 228 A HN 0.636 nan 8.150 nan 0.000 0.449 229 T N -1.971 112.236 114.554 -0.577 0.000 2.864 229 T HA 0.434 4.785 4.350 0.001 0.000 0.299 229 T C -0.788 173.678 174.700 -0.391 0.000 1.166 229 T CA 0.101 61.897 62.100 -0.507 0.000 1.007 229 T CB 1.633 69.920 68.868 -0.968 0.000 1.219 229 T HN 0.228 nan 8.240 nan 0.000 0.506 230 D N 0.082 120.370 120.400 -0.187 0.000 2.395 230 D HA 0.140 4.781 4.640 0.001 0.000 0.213 230 D C 0.629 177.019 176.300 0.149 0.000 1.110 230 D CA -0.154 53.849 54.000 0.006 0.000 0.835 230 D CB -0.382 40.461 40.800 0.072 0.000 0.965 230 D HN 0.799 nan 8.370 nan 0.000 0.505 231 W N -0.236 121.111 121.300 0.078 0.000 2.339 231 W HA -0.193 4.467 4.660 0.000 0.000 0.256 231 W C 1.004 177.552 176.519 0.049 0.000 1.007 231 W CA 0.339 57.729 57.345 0.076 0.000 0.496 231 W CB -1.696 27.818 29.460 0.091 0.000 2.019 231 W HN 0.282 nan 8.180 nan 0.000 1.430 232 G N 1.133 110.044 108.800 0.185 0.000 2.395 232 G HA2 0.482 4.443 3.960 0.001 0.000 0.283 232 G HA3 0.482 4.443 3.960 0.001 0.000 0.283 232 G C 0.141 175.086 174.900 0.075 0.000 1.178 232 G CA -0.771 44.399 45.100 0.117 0.000 0.837 232 G HN 0.060 nan 8.290 nan 0.000 0.518 233 E N 0.461 120.698 120.200 0.061 0.000 2.529 233 E HA 0.178 4.528 4.350 0.001 0.000 0.259 233 E C 1.309 177.923 176.600 0.023 0.000 0.966 233 E CA 1.306 57.729 56.400 0.038 0.000 0.937 233 E CB 0.843 30.561 29.700 0.030 0.000 0.923 233 E HN 1.052 nan 8.360 nan 0.000 0.468 234 G N 2.560 111.365 108.800 0.009 0.000 2.205 234 G HA2 -0.277 3.683 3.960 0.001 0.000 0.261 234 G HA3 -0.277 3.683 3.960 0.001 0.000 0.261 234 G C 0.692 175.593 174.900 0.003 0.000 0.980 234 G CA 0.178 45.278 45.100 -0.000 0.000 0.632 234 G HN 0.803 nan 8.290 nan 0.000 0.533 235 G N -1.251 107.558 108.800 0.014 0.000 2.553 235 G HA2 0.374 4.335 3.960 0.001 0.000 0.278 235 G HA3 0.374 4.335 3.960 0.001 0.000 0.278 235 G C 0.244 175.173 174.900 0.048 0.000 1.349 235 G CA -0.096 45.032 45.100 0.046 0.000 1.037 235 G HN 0.543 nan 8.290 nan 0.000 0.508 236 W N 1.498 122.740 121.300 -0.097 0.000 2.264 236 W HA 0.380 5.040 4.660 0.001 0.000 0.331 236 W C 0.367 176.776 176.519 -0.184 0.000 1.364 236 W CA 0.079 57.345 57.345 -0.131 0.000 1.253 236 W CB 0.680 30.052 29.460 -0.145 0.000 1.215 236 W HN 0.543 nan 8.180 nan 0.000 0.561 237 S N 4.459 119.849 115.700 -0.517 0.000 2.726 237 S HA 0.309 4.780 4.470 0.001 0.000 0.308 237 S C 0.470 174.812 174.600 -0.430 0.000 1.115 237 S CA -0.849 57.119 58.200 -0.386 0.000 0.965 237 S CB 1.717 64.739 63.200 -0.297 0.000 1.145 237 S HN 0.519 nan 8.310 nan 0.000 0.532 238 L N 1.079 122.120 121.223 -0.304 0.000 2.043 238 L HA -0.068 4.273 4.340 0.001 0.000 0.212 238 L C 2.511 179.274 176.870 -0.178 0.000 1.075 238 L CA 2.047 56.767 54.840 -0.200 0.000 0.752 238 L CB -1.110 40.913 42.059 -0.061 0.000 0.891 238 L HN 0.803 nan 8.230 nan 0.000 0.432 239 E N -0.076 120.002 120.200 -0.202 0.000 2.085 239 E HA -0.223 4.127 4.350 0.001 0.000 0.194 239 E C 1.921 178.357 176.600 -0.273 0.000 0.994 239 E CA 1.531 57.820 56.400 -0.185 0.000 0.801 239 E CB -0.402 29.200 29.700 -0.164 0.000 0.743 239 E HN 0.620 nan 8.360 nan 0.000 0.453 240 D N -0.034 120.050 120.400 -0.527 0.000 2.117 240 D HA -0.108 4.532 4.640 0.001 0.000 0.197 240 D C 1.914 177.921 176.300 -0.488 0.000 0.987 240 D CA 1.299 54.782 54.000 -0.861 0.000 0.829 240 D CB -0.518 39.102 40.800 -1.966 0.000 0.961 240 D HN 0.139 nan 8.370 nan 0.000 0.460 241 T N 1.611 116.036 114.554 -0.215 0.000 2.759 241 T HA -0.105 4.245 4.350 0.001 0.000 0.269 241 T C 2.244 177.075 174.700 0.217 0.000 1.042 241 T CA 0.610 62.916 62.100 0.343 0.000 1.140 241 T CB -0.281 68.753 68.868 0.277 0.000 0.864 241 T HN 0.133 nan 8.240 nan 0.000 0.455 242 L N 0.761 122.019 121.223 0.058 0.000 2.012 242 L HA -0.131 4.209 4.340 0.001 0.000 0.210 242 L C 3.078 179.982 176.870 0.055 0.000 1.073 242 L CA 1.431 56.296 54.840 0.042 0.000 0.748 242 L CB -0.803 41.255 42.059 -0.001 0.000 0.891 242 L HN 0.226 nan 8.230 nan 0.000 0.431 243 A N -0.113 122.732 122.820 0.041 0.000 1.877 243 A HA -0.269 4.051 4.320 0.001 0.000 0.216 243 A C 2.207 179.896 177.584 0.175 0.000 1.186 243 A CA 1.623 53.698 52.037 0.062 0.000 0.620 243 A CB -0.899 18.107 19.000 0.011 0.000 0.822 243 A HN 0.375 nan 8.150 nan 0.000 0.443 244 F N 1.088 121.099 119.950 0.102 0.000 2.126 244 F HA -0.154 4.374 4.527 0.000 0.000 0.299 244 F C 2.538 178.389 175.800 0.085 0.000 1.096 244 F CA 1.015 59.117 58.000 0.170 0.000 1.255 244 F CB -0.685 38.541 39.000 0.376 0.000 0.997 244 F HN 0.252 nan 8.300 nan 0.000 0.479 245 A N 0.262 123.092 122.820 0.017 0.000 1.898 245 A HA -0.157 4.164 4.320 0.001 0.000 0.216 245 A C 2.377 179.894 177.584 -0.112 0.000 1.181 245 A CA 1.497 53.460 52.037 -0.123 0.000 0.620 245 A CB -0.660 18.323 19.000 -0.029 0.000 0.819 245 A HN 0.420 nan 8.150 nan 0.000 0.442 246 R N -0.677 119.798 120.500 -0.042 0.000 2.083 246 R HA -0.110 4.231 4.340 0.001 0.000 0.237 246 R C 2.394 178.662 176.300 -0.054 0.000 1.137 246 R CA 1.480 57.557 56.100 -0.038 0.000 0.951 246 R CB -0.288 30.006 30.300 -0.011 0.000 0.851 246 R HN 0.393 nan 8.270 nan 0.000 0.434 247 R N 0.764 121.235 120.500 -0.048 0.000 2.081 247 R HA -0.088 4.253 4.340 0.001 0.000 0.235 247 R C 2.373 178.603 176.300 -0.118 0.000 1.131 247 R CA 1.094 57.165 56.100 -0.050 0.000 0.960 247 R CB -0.763 29.542 30.300 0.009 0.000 0.856 247 R HN 0.297 nan 8.270 nan 0.000 0.436 248 L N 0.934 122.016 121.223 -0.236 0.000 2.046 248 L HA -0.167 4.174 4.340 0.001 0.000 0.208 248 L C 2.767 179.540 176.870 -0.162 0.000 1.077 248 L CA 1.443 56.116 54.840 -0.278 0.000 0.747 248 L CB -0.469 41.316 42.059 -0.457 0.000 0.896 248 L HN 0.176 nan 8.230 nan 0.000 0.432 249 K N 0.589 120.909 120.400 -0.133 0.000 2.032 249 K HA -0.233 4.087 4.320 0.001 0.000 0.209 249 K C 1.889 178.451 176.600 -0.063 0.000 1.048 249 K CA 1.881 58.116 56.287 -0.086 0.000 0.927 249 K CB -0.024 32.435 32.500 -0.068 0.000 0.712 249 K HN 0.359 nan 8.250 nan 0.000 0.441 250 E N 0.425 120.591 120.200 -0.056 0.000 2.204 250 E HA -0.163 4.187 4.350 0.001 0.000 0.195 250 E C 1.772 178.349 176.600 -0.037 0.000 0.990 250 E CA 0.812 57.190 56.400 -0.038 0.000 0.821 250 E CB -0.036 29.648 29.700 -0.028 0.000 0.750 250 E HN 0.361 nan 8.360 nan 0.000 0.477 251 L N -0.270 120.922 121.223 -0.052 0.000 2.610 251 L HA 0.094 4.435 4.340 0.001 0.000 0.232 251 L C 1.385 178.230 176.870 -0.041 0.000 1.149 251 L CA 0.457 55.268 54.840 -0.047 0.000 0.872 251 L CB -0.145 41.877 42.059 -0.062 0.000 0.992 251 L HN 0.323 nan 8.230 nan 0.000 0.447 252 G N -0.065 108.710 108.800 -0.041 0.000 2.141 252 G HA2 -0.236 3.724 3.960 0.001 0.000 0.242 252 G HA3 -0.236 3.724 3.960 0.001 0.000 0.242 252 G C 0.218 175.101 174.900 -0.027 0.000 0.982 252 G CA -0.060 45.023 45.100 -0.029 0.000 0.662 252 G HN 0.082 nan 8.290 nan 0.000 0.527 253 V N 1.057 120.942 119.914 -0.049 0.000 2.637 253 V HA 0.201 4.322 4.120 0.001 0.000 0.296 253 V C 1.225 177.299 176.094 -0.033 0.000 1.046 253 V CA 0.799 63.072 62.300 -0.044 0.000 1.066 253 V CB 1.361 33.124 31.823 -0.100 0.000 0.968 253 V HN 0.357 nan 8.190 nan 0.000 0.483 254 D N 2.859 123.266 120.400 0.012 0.000 2.324 254 D HA 0.211 4.851 4.640 0.001 0.000 0.212 254 D C 0.142 176.407 176.300 -0.058 0.000 0.984 254 D CA 0.654 54.665 54.000 0.018 0.000 0.885 254 D CB 1.188 42.054 40.800 0.109 0.000 0.996 254 D HN 0.324 nan 8.370 nan 0.000 0.505 255 L N 0.975 122.119 121.223 -0.131 0.000 2.513 255 L HA 0.311 4.651 4.340 0.001 0.000 0.261 255 L C -2.021 174.664 176.870 -0.310 0.000 0.945 255 L CA -0.753 53.887 54.840 -0.333 0.000 0.848 255 L CB 2.573 44.166 42.059 -0.778 0.000 1.334 255 L HN -0.237 nan 8.230 nan 0.000 0.407 256 L N 3.929 125.009 121.223 -0.238 0.000 2.264 256 L HA 0.489 4.829 4.340 0.001 0.000 0.289 256 L C -0.738 176.033 176.870 -0.166 0.000 1.044 256 L CA 0.169 54.909 54.840 -0.166 0.000 0.807 256 L CB 1.151 43.150 42.059 -0.100 0.000 1.192 256 L HN 0.531 nan 8.230 nan 0.000 0.425 257 D N 4.410 124.733 120.400 -0.129 0.000 2.396 257 D HA 0.186 4.826 4.640 0.001 0.000 0.225 257 D C -1.051 175.234 176.300 -0.024 0.000 1.121 257 D CA -0.225 53.719 54.000 -0.093 0.000 0.853 257 D CB 0.502 41.268 40.800 -0.056 0.000 1.043 257 D HN 0.546 nan 8.370 nan 0.000 0.500 258 C N 3.804 123.108 119.300 0.006 0.000 2.227 258 C HA 0.502 4.962 4.460 0.001 0.000 0.333 258 C C 0.986 176.042 174.990 0.110 0.000 1.145 258 C CA -0.525 58.535 59.018 0.071 0.000 1.643 258 C CB -0.785 27.025 27.740 0.116 0.000 2.185 258 C HN 0.580 nan 8.230 nan 0.000 0.497 259 S N 2.021 117.793 115.700 0.120 0.000 2.694 259 S HA 0.889 5.359 4.470 0.001 0.000 0.286 259 S C -0.068 174.671 174.600 0.232 0.000 1.080 259 S CA -0.034 58.294 58.200 0.214 0.000 0.953 259 S CB 1.333 64.736 63.200 0.337 0.000 1.313 259 S HN 1.022 nan 8.310 nan 0.000 0.555 260 S N -1.200 114.706 115.700 0.344 0.000 2.595 260 S HA 0.672 5.142 4.470 0.001 0.000 0.270 260 S C 0.027 174.897 174.600 0.450 0.000 1.145 260 S CA -0.031 58.355 58.200 0.311 0.000 0.825 260 S CB 0.419 63.888 63.200 0.448 0.000 1.107 260 S HN 2.229 nan 8.310 nan 0.000 0.461 261 G N 0.546 109.575 108.800 0.382 0.000 2.698 261 G HA2 0.321 4.281 3.960 0.001 0.000 0.233 261 G HA3 0.321 4.281 3.960 0.001 0.000 0.233 261 G C 1.125 176.177 174.900 0.253 0.000 1.352 261 G CA 1.182 46.535 45.100 0.421 0.000 0.879 261 G HN 2.712 nan 8.290 nan 0.000 0.567 262 G N -3.262 105.651 108.800 0.189 0.000 2.253 262 G HA2 -0.161 3.799 3.960 0.001 0.000 0.251 262 G HA3 -0.161 3.799 3.960 0.001 0.000 0.251 262 G C 1.589 176.567 174.900 0.130 0.000 0.998 262 G CA 1.555 46.715 45.100 0.100 0.000 0.621 262 G HN 1.952 nan 8.290 nan 0.000 0.524 263 V N 0.545 120.538 119.914 0.132 0.000 2.343 263 V HA 0.181 4.302 4.120 0.001 0.000 0.247 263 V C 1.686 177.901 176.094 0.201 0.000 1.051 263 V CA 2.219 64.592 62.300 0.121 0.000 1.036 263 V CB -0.377 31.483 31.823 0.062 0.000 0.654 263 V HN 1.472 nan 8.190 nan 0.000 0.451 264 V N -3.885 116.090 119.914 0.103 0.000 3.159 264 V HA 0.585 4.705 4.120 0.001 0.000 0.308 264 V C 0.305 176.311 176.094 -0.147 0.000 1.190 264 V CA -0.660 61.558 62.300 -0.135 0.000 1.037 264 V CB 2.150 33.895 31.823 -0.131 0.000 1.060 264 V HN -0.050 nan 8.190 nan 0.000 0.437 265 L N 0.695 121.698 121.223 -0.367 0.000 2.307 265 L HA 0.402 4.742 4.340 0.001 0.000 0.211 265 L C 1.673 178.479 176.870 -0.107 0.000 1.099 265 L CA 1.270 55.986 54.840 -0.206 0.000 0.816 265 L CB -0.483 41.397 42.059 -0.299 0.000 0.952 265 L HN 0.766 nan 8.230 nan 0.000 0.455 266 R N -0.338 120.095 120.500 -0.113 0.000 4.231 266 R HA 0.343 4.683 4.340 0.001 0.000 0.250 266 R C -1.078 175.208 176.300 -0.023 0.000 1.600 266 R CA -0.177 55.884 56.100 -0.064 0.000 1.523 266 R CB -0.184 30.074 30.300 -0.070 0.000 1.422 266 R HN 0.073 nan 8.270 nan 0.000 0.759 267 V N -2.074 117.840 119.914 -0.001 0.000 2.914 267 V HA 0.633 4.753 4.120 0.001 0.000 0.314 267 V C -0.135 175.950 176.094 -0.014 0.000 1.084 267 V CA -1.378 60.947 62.300 0.041 0.000 0.963 267 V CB 2.591 34.499 31.823 0.142 0.000 1.025 267 V HN 0.247 nan 8.190 nan 0.000 0.432 268 R N 3.381 123.867 120.500 -0.025 0.000 2.298 268 R HA 0.613 4.954 4.340 0.001 0.000 0.310 268 R C -0.934 175.182 176.300 -0.307 0.000 1.068 268 R CA -0.300 55.727 56.100 -0.122 0.000 0.957 268 R CB 1.092 31.343 30.300 -0.082 0.000 1.003 268 R HN 0.751 nan 8.270 nan 0.000 0.454 269 I N 4.945 125.237 120.570 -0.463 0.000 2.355 269 I HA 0.200 4.371 4.170 0.001 0.000 0.288 269 I C -1.705 173.967 176.117 -0.741 0.000 0.999 269 I CA -2.325 58.441 61.300 -0.890 0.000 1.163 269 I CB 2.034 39.554 38.000 -0.801 0.000 1.316 269 I HN 0.310 nan 8.210 nan 0.000 0.454 270 P HA 0.177 nan 4.420 nan 0.000 0.230 270 P C -0.248 176.689 177.300 -0.605 0.000 1.791 270 P CA -0.152 62.661 63.100 -0.478 0.000 1.020 270 P CB -0.197 31.351 31.700 -0.253 0.000 1.977 271 L N 1.462 122.232 121.223 -0.755 0.000 2.540 271 L HA 0.322 4.662 4.340 0.001 0.000 0.276 271 L C 0.852 177.462 176.870 -0.434 0.000 1.212 271 L CA 0.362 54.633 54.840 -0.949 0.000 0.893 271 L CB -0.010 41.705 42.059 -0.574 0.000 1.138 271 L HN 0.328 nan 8.230 nan 0.000 0.491 272 A N 5.037 127.726 122.820 -0.218 0.000 2.601 272 A HA 0.665 4.985 4.320 0.001 0.000 0.291 272 A C -2.816 174.881 177.584 0.189 0.000 1.075 272 A CA -1.263 50.785 52.037 0.017 0.000 0.671 272 A CB 1.263 20.282 19.000 0.033 0.000 1.277 272 A HN 0.411 nan 8.150 nan 0.000 0.417 273 P HA 0.296 nan 4.420 nan 0.000 0.261 273 P C 1.013 178.393 177.300 0.133 0.000 1.183 273 P CA 2.414 65.590 63.100 0.127 0.000 0.761 273 P CB 0.470 32.215 31.700 0.075 0.000 0.785 274 G N 3.621 112.493 108.800 0.120 0.000 2.168 274 G HA2 -0.345 3.616 3.960 0.001 0.000 0.257 274 G HA3 -0.345 3.616 3.960 0.001 0.000 0.257 274 G C 0.649 175.549 174.900 -0.000 0.000 0.997 274 G CA 0.409 45.529 45.100 0.033 0.000 0.708 274 G HN 0.617 nan 8.290 nan 0.000 0.520 275 F N -0.453 119.492 119.950 -0.009 0.000 2.373 275 F HA 0.066 4.593 4.527 0.001 0.000 0.300 275 F C 1.920 177.666 175.800 -0.090 0.000 1.080 275 F CA 1.827 59.818 58.000 -0.015 0.000 1.417 275 F CB -0.071 38.952 39.000 0.038 0.000 1.070 275 F HN 0.377 nan 8.300 nan 0.000 0.546 276 Q N 0.114 119.455 119.800 -0.766 0.000 2.281 276 Q HA 0.121 4.461 4.340 0.001 0.000 0.215 276 Q C 2.116 177.857 176.000 -0.430 0.000 0.867 276 Q CA 0.151 55.571 55.803 -0.639 0.000 0.940 276 Q CB 0.571 29.061 28.738 -0.412 0.000 1.111 276 Q HN 0.401 nan 8.270 nan 0.000 0.513 277 V N 2.451 122.175 119.914 -0.316 0.000 2.324 277 V HA -0.211 3.909 4.120 0.001 0.000 0.250 277 V C -0.748 175.222 176.094 -0.207 0.000 1.060 277 V CA 2.040 64.226 62.300 -0.190 0.000 1.042 277 V CB -1.466 30.288 31.823 -0.115 0.000 0.650 277 V HN 0.318 nan 8.190 nan 0.000 0.450 278 P HA -0.146 nan 4.420 nan 0.000 0.218 278 P C 1.514 178.739 177.300 -0.125 0.000 1.148 278 P CA 1.580 64.532 63.100 -0.246 0.000 0.822 278 P CB -0.159 31.350 31.700 -0.318 0.000 0.784 279 F N 1.160 121.106 119.950 -0.007 0.000 2.113 279 F HA -0.002 4.526 4.527 0.001 0.000 0.297 279 F C 2.732 178.524 175.800 -0.014 0.000 1.103 279 F CA 0.693 58.686 58.000 -0.012 0.000 1.248 279 F CB -2.135 36.855 39.000 -0.016 0.000 0.999 279 F HN -0.070 nan 8.300 nan 0.000 0.475 280 A N -0.198 122.692 122.820 0.117 0.000 1.933 280 A HA -0.226 4.095 4.320 0.001 0.000 0.218 280 A C 2.208 179.803 177.584 0.018 0.000 1.175 280 A CA 1.920 53.983 52.037 0.043 0.000 0.628 280 A CB -1.052 17.948 19.000 -0.001 0.000 0.814 280 A HN 0.443 nan 8.150 nan 0.000 0.444 281 D N 0.105 120.509 120.400 0.006 0.000 2.084 281 D HA -0.121 4.520 4.640 0.001 0.000 0.194 281 D C 2.134 178.443 176.300 0.015 0.000 0.990 281 D CA 1.572 55.571 54.000 -0.001 0.000 0.826 281 D CB -0.097 40.694 40.800 -0.016 0.000 0.971 281 D HN 0.329 nan 8.370 nan 0.000 0.453 282 A N 0.512 123.356 122.820 0.040 0.000 1.930 282 A HA -0.086 4.235 4.320 0.001 0.000 0.217 282 A C 2.620 180.225 177.584 0.035 0.000 1.175 282 A CA 1.248 53.312 52.037 0.045 0.000 0.627 282 A CB -0.693 18.353 19.000 0.076 0.000 0.815 282 A HN 0.241 nan 8.150 nan 0.000 0.443 283 V N -0.153 119.786 119.914 0.043 0.000 2.307 283 V HA -0.236 3.885 4.120 0.001 0.000 0.245 283 V C 2.626 178.721 176.094 0.001 0.000 1.045 283 V CA 2.243 64.558 62.300 0.024 0.000 1.024 283 V CB -0.763 31.076 31.823 0.027 0.000 0.651 283 V HN 0.643 nan 8.190 nan 0.000 0.449 284 R N 0.227 120.725 120.500 -0.004 0.000 2.080 284 R HA -0.196 4.145 4.340 0.001 0.000 0.236 284 R C 2.386 178.680 176.300 -0.011 0.000 1.137 284 R CA 1.946 58.037 56.100 -0.016 0.000 0.943 284 R CB -0.153 30.135 30.300 -0.020 0.000 0.846 284 R HN 0.466 nan 8.270 nan 0.000 0.431 285 K N -0.570 119.828 120.400 -0.004 0.000 2.167 285 K HA -0.042 4.279 4.320 0.001 0.000 0.203 285 K C 2.168 178.767 176.600 -0.002 0.000 1.052 285 K CA 1.043 57.328 56.287 -0.003 0.000 0.956 285 K CB 0.113 32.613 32.500 -0.000 0.000 0.735 285 K HN 0.208 nan 8.250 nan 0.000 0.451 286 R N -0.012 120.489 120.500 0.001 0.000 2.189 286 R HA 0.071 4.411 4.340 0.001 0.000 0.203 286 R C 1.844 178.142 176.300 -0.004 0.000 1.012 286 R CA 0.468 56.568 56.100 0.000 0.000 1.015 286 R CB 0.351 30.654 30.300 0.004 0.000 0.938 286 R HN -0.031 nan 8.270 nan 0.000 0.472 287 V N -0.983 118.927 119.914 -0.006 0.000 3.048 287 V HA 0.248 4.368 4.120 0.001 0.000 0.241 287 V C 1.238 177.321 176.094 -0.018 0.000 1.129 287 V CA 0.876 63.169 62.300 -0.012 0.000 1.128 287 V CB 0.624 32.438 31.823 -0.014 0.000 0.849 287 V HN 0.541 nan 8.190 nan 0.000 0.475 288 G N 1.147 109.936 108.800 -0.019 0.000 2.137 288 G HA2 -0.216 3.744 3.960 0.001 0.000 0.237 288 G HA3 -0.216 3.744 3.960 0.001 0.000 0.237 288 G C -0.278 174.603 174.900 -0.031 0.000 1.002 288 G CA 0.367 45.454 45.100 -0.022 0.000 0.702 288 G HN 0.404 nan 8.290 nan 0.000 0.515 289 L N 1.008 122.207 121.223 -0.039 0.000 2.307 289 L HA 0.718 5.059 4.340 0.001 0.000 0.282 289 L C 0.976 177.808 176.870 -0.064 0.000 1.051 289 L CA -1.102 53.705 54.840 -0.056 0.000 0.804 289 L CB 0.634 42.651 42.059 -0.070 0.000 1.197 289 L HN 0.251 nan 8.230 nan 0.000 0.431 290 R N 2.188 122.642 120.500 -0.076 0.000 2.698 290 R HA 0.317 4.658 4.340 0.001 0.000 0.266 290 R C -0.322 175.901 176.300 -0.129 0.000 1.026 290 R CA 0.555 56.599 56.100 -0.093 0.000 1.102 290 R CB 0.101 30.340 30.300 -0.100 0.000 0.978 290 R HN 0.815 nan 8.270 nan 0.000 0.436 291 T N -1.507 112.976 114.554 -0.119 0.000 2.907 291 T HA 0.586 4.936 4.350 0.001 0.000 0.292 291 T C 0.088 174.696 174.700 -0.155 0.000 1.043 291 T CA -1.025 60.998 62.100 -0.129 0.000 1.003 291 T CB 2.221 71.050 68.868 -0.065 0.000 1.084 291 T HN 0.595 nan 8.240 nan 0.000 0.483 292 G N 0.030 108.726 108.800 -0.173 0.000 2.372 292 G HA2 0.646 4.606 3.960 0.001 0.000 0.323 292 G HA3 0.646 4.606 3.960 0.001 0.000 0.323 292 G C -0.465 174.398 174.900 -0.062 0.000 1.152 292 G CA -0.876 44.147 45.100 -0.128 0.000 0.906 292 G HN 1.085 nan 8.290 nan 0.000 0.460 293 A N 1.133 123.928 122.820 -0.041 0.000 2.312 293 A HA 0.854 5.174 4.320 0.001 0.000 0.328 293 A C -0.588 176.986 177.584 -0.016 0.000 1.158 293 A CA -0.774 51.245 52.037 -0.030 0.000 0.821 293 A CB 1.901 20.879 19.000 -0.036 0.000 1.170 293 A HN 1.634 nan 8.150 nan 0.000 0.490 294 V N 0.392 120.295 119.914 -0.019 0.000 3.147 294 V HA 0.804 4.924 4.120 0.001 0.000 0.299 294 V C -0.300 175.775 176.094 -0.031 0.000 1.302 294 V CA 0.763 63.065 62.300 0.003 0.000 1.015 294 V CB 2.171 34.022 31.823 0.045 0.000 1.086 294 V HN 2.506 nan 8.190 nan 0.000 0.437 295 G N 4.480 113.289 108.800 0.015 0.000 2.881 295 G HA2 0.162 4.122 3.960 0.001 0.000 0.597 295 G HA3 0.162 4.122 3.960 0.001 0.000 0.597 295 G C -0.410 174.559 174.900 0.115 0.000 1.188 295 G CA -0.344 44.782 45.100 0.043 0.000 1.218 295 G HN 1.830 nan 8.290 nan 0.000 0.544 296 L N -0.007 121.305 121.223 0.148 0.000 3.597 296 L HA -0.207 4.133 4.340 0.001 0.000 0.440 296 L C 0.519 177.431 176.870 0.069 0.000 1.277 296 L CA 0.586 55.501 54.840 0.126 0.000 0.852 296 L CB -0.874 41.305 42.059 0.200 0.000 1.708 296 L HN 0.624 nan 8.230 nan 0.000 0.885 297 I N 0.086 120.670 120.570 0.023 0.000 2.312 297 I HA 0.210 4.380 4.170 0.001 0.000 0.290 297 I C 1.261 177.332 176.117 -0.077 0.000 1.008 297 I CA 0.539 61.836 61.300 -0.006 0.000 1.226 297 I CB 1.413 39.407 38.000 -0.010 0.000 1.371 297 I HN 0.283 nan 8.210 nan 0.000 0.468 298 T N -0.781 113.745 114.554 -0.047 0.000 3.041 298 T HA 0.120 4.470 4.350 0.001 0.000 0.276 298 T C 0.466 175.199 174.700 0.055 0.000 0.948 298 T CA -0.070 61.966 62.100 -0.106 0.000 0.885 298 T CB 0.252 69.106 68.868 -0.023 0.000 1.175 298 T HN 0.545 nan 8.240 nan 0.000 0.529 299 T N -0.363 114.304 114.554 0.188 0.000 2.876 299 T HA 0.592 4.943 4.350 0.001 0.000 0.289 299 T C -2.474 172.456 174.700 0.385 0.000 1.014 299 T CA -1.856 60.442 62.100 0.330 0.000 0.986 299 T CB 2.319 71.297 68.868 0.184 0.000 1.021 299 T HN -0.308 nan 8.240 nan 0.000 0.458 300 P HA -0.094 nan 4.420 nan 0.000 0.216 300 P C 1.064 178.461 177.300 0.160 0.000 1.153 300 P CA 1.207 64.442 63.100 0.226 0.000 0.858 300 P CB 0.155 31.906 31.700 0.086 0.000 0.789 301 E N -0.724 119.553 120.200 0.129 0.000 2.106 301 E HA -0.190 4.161 4.350 0.001 0.000 0.192 301 E C 2.185 178.835 176.600 0.084 0.000 0.984 301 E CA 0.857 57.313 56.400 0.092 0.000 0.806 301 E CB -0.735 29.011 29.700 0.075 0.000 0.750 301 E HN 0.347 nan 8.360 nan 0.000 0.458 302 Q N 0.589 120.445 119.800 0.094 0.000 2.014 302 Q HA -0.262 4.079 4.340 0.001 0.000 0.207 302 Q C 2.163 178.205 176.000 0.069 0.000 0.993 302 Q CA 1.952 57.801 55.803 0.077 0.000 0.850 302 Q CB -0.271 28.517 28.738 0.084 0.000 0.916 302 Q HN 0.302 nan 8.270 nan 0.000 0.417 303 A N 0.619 123.496 122.820 0.095 0.000 1.892 303 A HA -0.283 4.037 4.320 0.001 0.000 0.218 303 A C 1.917 179.527 177.584 0.044 0.000 1.188 303 A CA 2.025 54.106 52.037 0.074 0.000 0.631 303 A CB -0.883 18.188 19.000 0.119 0.000 0.822 303 A HN 0.588 nan 8.150 nan 0.000 0.447 304 E N -0.450 119.785 120.200 0.057 0.000 2.077 304 E HA -0.113 4.237 4.350 0.001 0.000 0.193 304 E C 2.035 178.655 176.600 0.032 0.000 0.989 304 E CA 2.076 58.502 56.400 0.043 0.000 0.800 304 E CB -0.630 29.109 29.700 0.065 0.000 0.746 304 E HN 0.517 nan 8.360 nan 0.000 0.452 305 T N 1.210 115.786 114.554 0.037 0.000 2.777 305 T HA -0.117 4.233 4.350 0.001 0.000 0.266 305 T C 1.792 176.502 174.700 0.017 0.000 1.040 305 T CA 1.474 63.590 62.100 0.028 0.000 1.141 305 T CB -0.420 68.466 68.868 0.031 0.000 0.868 305 T HN 0.343 nan 8.240 nan 0.000 0.444 306 L N 0.369 121.601 121.223 0.014 0.000 2.131 306 L HA 0.091 4.432 4.340 0.001 0.000 0.210 306 L C 2.115 178.983 176.870 -0.003 0.000 1.092 306 L CA 1.542 56.383 54.840 0.002 0.000 0.759 306 L CB -1.284 40.773 42.059 -0.003 0.000 0.903 306 L HN 0.154 nan 8.230 nan 0.000 0.435 307 L N -0.746 120.476 121.223 -0.002 0.000 2.027 307 L HA -0.131 4.210 4.340 0.001 0.000 0.206 307 L C 2.951 179.820 176.870 -0.001 0.000 1.074 307 L CA 1.028 55.864 54.840 -0.006 0.000 0.745 307 L CB -0.769 41.283 42.059 -0.011 0.000 0.898 307 L HN 0.379 nan 8.230 nan 0.000 0.433 308 Q N -0.094 119.710 119.800 0.007 0.000 2.181 308 Q HA -0.184 4.157 4.340 0.001 0.000 0.205 308 Q C 2.237 178.240 176.000 0.006 0.000 0.980 308 Q CA 1.712 57.520 55.803 0.009 0.000 0.862 308 Q CB -0.296 28.451 28.738 0.015 0.000 0.905 308 Q HN 0.547 nan 8.270 nan 0.000 0.429 309 A N -0.372 122.451 122.820 0.004 0.000 2.206 309 A HA 0.262 4.582 4.320 0.001 0.000 0.211 309 A C 1.482 179.065 177.584 -0.002 0.000 1.158 309 A CA 1.025 53.062 52.037 0.001 0.000 0.761 309 A CB -0.213 18.788 19.000 0.001 0.000 0.801 309 A HN 0.440 nan 8.150 nan 0.000 0.473 310 G N -1.233 107.564 108.800 -0.005 0.000 2.136 310 G HA2 -0.252 3.708 3.960 0.001 0.000 0.242 310 G HA3 -0.252 3.708 3.960 0.001 0.000 0.242 310 G C 0.878 175.770 174.900 -0.012 0.000 0.989 310 G CA 0.698 45.793 45.100 -0.008 0.000 0.682 310 G HN 0.500 nan 8.290 nan 0.000 0.522 311 S N -0.618 115.073 115.700 -0.014 0.000 2.470 311 S HA 0.591 5.062 4.470 0.001 0.000 0.225 311 S C 1.164 175.750 174.600 -0.024 0.000 1.006 311 S CA 1.528 59.717 58.200 -0.019 0.000 0.934 311 S CB 0.232 63.419 63.200 -0.023 0.000 0.778 311 S HN 1.851 nan 8.310 nan 0.000 0.517 312 A N 0.434 123.237 122.820 -0.027 0.000 2.602 312 A HA 0.623 4.944 4.320 0.001 0.000 0.290 312 A C -1.057 176.503 177.584 -0.040 0.000 1.114 312 A CA -0.628 51.386 52.037 -0.038 0.000 0.683 312 A CB 0.455 19.431 19.000 -0.040 0.000 1.281 312 A HN 0.080 nan 8.150 nan 0.000 0.416 313 D N -0.936 119.431 120.400 -0.055 0.000 2.388 313 D HA 0.323 4.964 4.640 0.001 0.000 0.208 313 D C -0.211 176.061 176.300 -0.047 0.000 1.035 313 D CA 0.512 54.482 54.000 -0.049 0.000 0.875 313 D CB 0.583 41.349 40.800 -0.057 0.000 0.984 313 D HN 0.240 nan 8.370 nan 0.000 0.508 314 L N 0.635 121.825 121.223 -0.056 0.000 2.431 314 L HA 0.470 4.811 4.340 0.001 0.000 0.266 314 L C -1.615 175.237 176.870 -0.030 0.000 0.978 314 L CA -0.978 53.839 54.840 -0.038 0.000 0.822 314 L CB 2.242 44.273 42.059 -0.046 0.000 1.310 314 L HN -0.287 nan 8.230 nan 0.000 0.409 315 V N 5.808 125.713 119.914 -0.015 0.000 2.347 315 V HA 0.456 4.576 4.120 0.001 0.000 0.280 315 V C -0.243 175.861 176.094 0.017 0.000 1.021 315 V CA -0.460 61.837 62.300 -0.004 0.000 0.847 315 V CB 1.349 33.169 31.823 -0.004 0.000 0.990 315 V HN 0.567 nan 8.190 nan 0.000 0.444 316 L N 6.300 127.536 121.223 0.022 0.000 2.307 316 L HA 0.567 4.908 4.340 0.001 0.000 0.282 316 L C -0.337 176.551 176.870 0.031 0.000 1.051 316 L CA -0.003 54.863 54.840 0.044 0.000 0.804 316 L CB 1.081 43.176 42.059 0.060 0.000 1.197 316 L HN 0.396 nan 8.230 nan 0.000 0.431 317 L N 2.284 123.529 121.223 0.036 0.000 2.349 317 L HA 0.577 4.917 4.340 0.001 0.000 0.278 317 L C 0.607 177.501 176.870 0.039 0.000 0.996 317 L CA -0.283 54.555 54.840 -0.004 0.000 0.825 317 L CB 1.729 43.753 42.059 -0.058 0.000 1.243 317 L HN 0.807 nan 8.230 nan 0.000 0.412 318 G N 1.873 110.700 108.800 0.045 0.000 2.606 318 G HA2 0.091 4.052 3.960 0.001 0.000 0.213 318 G HA3 0.091 4.052 3.960 0.001 0.000 0.213 318 G C 1.146 176.093 174.900 0.077 0.000 2.020 318 G CA -0.144 45.010 45.100 0.091 0.000 0.814 318 G HN 0.563 nan 8.290 nan 0.000 0.685 319 R N -0.323 120.221 120.500 0.075 0.000 2.119 319 R HA -0.096 4.244 4.340 0.001 0.000 0.246 319 R C 2.480 178.800 176.300 0.032 0.000 1.146 319 R CA 1.378 57.519 56.100 0.068 0.000 0.962 319 R CB -0.779 29.563 30.300 0.070 0.000 0.863 319 R HN 0.221 nan 8.270 nan 0.000 0.442 320 V N 1.166 121.064 119.914 -0.028 0.000 2.594 320 V HA -0.154 3.966 4.120 0.001 0.000 0.253 320 V C 1.701 177.776 176.094 -0.033 0.000 1.069 320 V CA 1.599 63.852 62.300 -0.079 0.000 1.082 320 V CB -0.138 31.525 31.823 -0.267 0.000 0.680 320 V HN 0.300 nan 8.190 nan 0.000 0.469 321 L N -0.874 120.346 121.223 -0.005 0.000 2.418 321 L HA 0.034 4.374 4.340 0.001 0.000 0.218 321 L C 2.167 179.082 176.870 0.074 0.000 1.125 321 L CA 0.622 55.496 54.840 0.057 0.000 0.835 321 L CB -0.269 41.833 42.059 0.072 0.000 0.953 321 L HN 0.315 nan 8.230 nan 0.000 0.454 322 L N 0.045 121.322 121.223 0.091 0.000 2.217 322 L HA -0.105 4.236 4.340 0.001 0.000 0.211 322 L C 2.584 179.504 176.870 0.084 0.000 1.107 322 L CA 1.065 55.977 54.840 0.120 0.000 0.783 322 L CB -0.375 41.771 42.059 0.145 0.000 0.919 322 L HN 0.401 nan 8.230 nan 0.000 0.442 323 R N -1.406 119.131 120.500 0.062 0.000 2.335 323 R HA 0.109 4.449 4.340 0.001 0.000 0.210 323 R C -0.090 176.235 176.300 0.042 0.000 0.892 323 R CA 0.182 56.309 56.100 0.045 0.000 1.048 323 R CB 0.201 30.526 30.300 0.041 0.000 1.067 323 R HN 0.007 nan 8.270 nan 0.000 0.524 324 D N 1.462 121.903 120.400 0.067 0.000 2.735 324 D HA 0.185 4.826 4.640 0.001 0.000 0.291 324 D C -1.892 174.510 176.300 0.170 0.000 1.205 324 D CA -2.221 51.844 54.000 0.107 0.000 0.777 324 D CB 1.461 42.361 40.800 0.167 0.000 1.234 324 D HN -0.081 nan 8.370 nan 0.000 0.520 325 P HA -0.137 nan 4.420 nan 0.000 0.223 325 P C 0.574 178.153 177.300 0.465 0.000 1.144 325 P CA 0.695 63.922 63.100 0.212 0.000 0.783 325 P CB 0.116 31.891 31.700 0.125 0.000 0.771 326 Y N -2.453 117.943 120.300 0.161 0.000 2.485 326 Y HA 0.184 4.734 4.550 0.000 0.000 0.260 326 Y C 1.977 178.014 175.900 0.228 0.000 1.173 326 Y CA -1.935 56.279 58.100 0.190 0.000 1.252 326 Y CB -1.475 37.099 38.460 0.189 0.000 1.123 326 Y HN -0.163 nan 8.280 nan 0.000 0.524 327 F N 2.552 122.651 119.950 0.250 0.000 2.064 327 F HA -0.307 4.220 4.527 0.000 0.000 0.293 327 F C -0.973 174.956 175.800 0.214 0.000 1.086 327 F CA 2.269 60.385 58.000 0.193 0.000 1.242 327 F CB -1.299 37.790 39.000 0.148 0.000 0.970 327 F HN 0.025 nan 8.300 nan 0.000 0.494 328 P HA -0.121 nan 4.420 nan 0.000 0.219 328 P C 2.044 179.419 177.300 0.124 0.000 1.150 328 P CA 1.643 64.860 63.100 0.195 0.000 0.814 328 P CB -0.157 31.721 31.700 0.297 0.000 0.787 329 L N -0.778 120.489 121.223 0.074 0.000 2.046 329 L HA -0.136 4.204 4.340 0.001 0.000 0.208 329 L C 2.775 179.664 176.870 0.031 0.000 1.077 329 L CA 1.497 56.320 54.840 -0.030 0.000 0.747 329 L CB -0.686 41.329 42.059 -0.072 0.000 0.896 329 L HN -0.080 nan 8.230 nan 0.000 0.432 330 R N 0.381 120.930 120.500 0.083 0.000 2.115 330 R HA -0.115 4.226 4.340 0.001 0.000 0.230 330 R C 2.342 178.554 176.300 -0.146 0.000 1.111 330 R CA 1.168 57.275 56.100 0.012 0.000 0.976 330 R CB -0.132 30.165 30.300 -0.005 0.000 0.870 330 R HN 0.324 nan 8.270 nan 0.000 0.445 331 A N 0.807 123.446 122.820 -0.302 0.000 1.898 331 A HA -0.070 4.250 4.320 0.001 0.000 0.216 331 A C 2.350 179.920 177.584 -0.023 0.000 1.181 331 A CA 1.483 53.378 52.037 -0.236 0.000 0.620 331 A CB -0.764 18.037 19.000 -0.331 0.000 0.819 331 A HN 0.507 nan 8.150 nan 0.000 0.442 332 A N -0.114 122.579 122.820 -0.212 0.000 1.873 332 A HA -0.254 4.066 4.320 0.001 0.000 0.218 332 A C 2.155 179.567 177.584 -0.286 0.000 1.193 332 A CA 2.244 53.873 52.037 -0.681 0.000 0.629 332 A CB -0.560 17.842 19.000 -0.996 0.000 0.826 332 A HN 0.539 nan 8.150 nan 0.000 0.447 333 K N -0.682 119.615 120.400 -0.173 0.000 2.026 333 K HA -0.082 4.239 4.320 0.001 0.000 0.208 333 K C 2.169 178.741 176.600 -0.047 0.000 1.048 333 K CA 1.176 57.416 56.287 -0.079 0.000 0.929 333 K CB -0.356 32.144 32.500 -0.000 0.000 0.713 333 K HN 0.398 nan 8.250 nan 0.000 0.439 334 A N 0.704 123.502 122.820 -0.037 0.000 2.084 334 A HA -0.140 4.180 4.320 0.001 0.000 0.221 334 A C 1.714 179.303 177.584 0.008 0.000 1.161 334 A CA 1.349 53.380 52.037 -0.010 0.000 0.653 334 A CB -0.390 18.604 19.000 -0.010 0.000 0.802 334 A HN 0.339 nan 8.150 nan 0.000 0.457 335 L N -1.687 119.540 121.223 0.007 0.000 2.728 335 L HA 0.293 4.633 4.340 0.001 0.000 0.238 335 L C 1.450 178.326 176.870 0.009 0.000 1.143 335 L CA 0.359 55.223 54.840 0.040 0.000 0.937 335 L CB 0.038 42.173 42.059 0.127 0.000 1.225 335 L HN 0.526 nan 8.230 nan 0.000 0.507 336 G N 0.601 109.386 108.800 -0.024 0.000 2.143 336 G HA2 -0.238 3.722 3.960 0.001 0.000 0.248 336 G HA3 -0.238 3.722 3.960 0.001 0.000 0.248 336 G C 0.075 174.940 174.900 -0.059 0.000 0.991 336 G CA 0.168 45.249 45.100 -0.030 0.000 0.689 336 G HN 0.139 nan 8.290 nan 0.000 0.522 337 V N 0.432 120.275 119.914 -0.119 0.000 2.532 337 V HA 0.779 4.899 4.120 0.001 0.000 0.295 337 V C 0.884 176.844 176.094 -0.222 0.000 1.041 337 V CA -0.397 61.792 62.300 -0.184 0.000 0.926 337 V CB 1.791 33.425 31.823 -0.316 0.000 0.992 337 V HN 1.117 nan 8.190 nan 0.000 0.457 338 A N 6.483 129.195 122.820 -0.181 0.000 2.395 338 A HA 0.574 4.895 4.320 0.001 0.000 0.286 338 A C -1.896 175.543 177.584 -0.242 0.000 1.193 338 A CA -1.054 50.882 52.037 -0.168 0.000 0.852 338 A CB -0.421 18.512 19.000 -0.112 0.000 1.118 338 A HN 0.672 nan 8.150 nan 0.000 0.524 339 P HA 0.100 nan 4.420 nan 0.000 0.276 339 P C -0.332 176.791 177.300 -0.295 0.000 1.230 339 P CA -0.283 62.606 63.100 -0.352 0.000 0.776 339 P CB 0.682 32.144 31.700 -0.397 0.000 0.888 340 E N 2.168 122.222 120.200 -0.243 0.000 2.161 340 E HA 0.200 4.550 4.350 0.001 0.000 0.263 340 E C -0.889 175.559 176.600 -0.253 0.000 1.185 340 E CA -0.200 56.085 56.400 -0.191 0.000 0.938 340 E CB 0.193 29.822 29.700 -0.119 0.000 1.023 340 E HN 0.164 nan 8.360 nan 0.000 0.433 341 V N 6.503 126.248 119.914 -0.282 0.000 2.628 341 V HA 0.319 4.439 4.120 0.001 0.000 0.306 341 V C -2.164 173.805 176.094 -0.209 0.000 1.045 341 V CA -2.068 60.024 62.300 -0.346 0.000 0.905 341 V CB 1.835 33.339 31.823 -0.531 0.000 0.997 341 V HN 0.713 nan 8.190 nan 0.000 0.436 342 P HA 0.135 nan 4.420 nan 0.000 0.265 342 P C -1.977 175.227 177.300 -0.160 0.000 1.193 342 P CA -0.993 61.972 63.100 -0.224 0.000 0.765 342 P CB 0.144 31.597 31.700 -0.412 0.000 0.823 343 P HA -0.231 nan 4.420 nan 0.000 0.217 343 P C 1.082 178.361 177.300 -0.036 0.000 1.151 343 P CA 1.635 64.695 63.100 -0.067 0.000 0.849 343 P CB 0.017 31.678 31.700 -0.065 0.000 0.787 344 Q N -1.946 117.788 119.800 -0.110 0.000 2.291 344 Q HA -0.138 4.203 4.340 0.001 0.000 0.206 344 Q C 1.282 177.403 176.000 0.202 0.000 0.976 344 Q CA 1.185 56.962 55.803 -0.043 0.000 0.875 344 Q CB -0.580 28.043 28.738 -0.192 0.000 0.927 344 Q HN 0.399 nan 8.270 nan 0.000 0.450 345 Y N -0.969 119.378 120.300 0.079 0.000 2.467 345 Y HA 0.180 4.730 4.550 0.001 0.000 0.250 345 Y C 1.712 177.742 175.900 0.218 0.000 1.155 345 Y CA -0.437 57.765 58.100 0.169 0.000 1.249 345 Y CB -0.021 38.589 38.460 0.250 0.000 1.146 345 Y HN 0.069 nan 8.280 nan 0.000 0.524 346 Q N 1.214 121.167 119.800 0.254 0.000 2.133 346 Q HA -0.227 4.114 4.340 0.001 0.000 0.208 346 Q C 1.933 178.058 176.000 0.208 0.000 0.991 346 Q CA 1.919 57.832 55.803 0.183 0.000 0.867 346 Q CB -0.008 28.780 28.738 0.084 0.000 0.911 346 Q HN 0.154 nan 8.270 nan 0.000 0.417 347 R N -1.324 119.274 120.500 0.165 0.000 2.285 347 R HA 0.036 4.376 4.340 0.001 0.000 0.213 347 R C 1.823 178.177 176.300 0.090 0.000 1.068 347 R CA 1.033 57.198 56.100 0.108 0.000 1.004 347 R CB -0.388 29.958 30.300 0.076 0.000 0.873 347 R HN 0.385 nan 8.270 nan 0.000 0.467 348 G N -1.649 107.234 108.800 0.138 0.000 2.777 348 G HA2 0.029 3.989 3.960 0.001 0.000 0.211 348 G HA3 0.029 3.989 3.960 0.001 0.000 0.211 348 G C 0.049 174.811 174.900 -0.230 0.000 1.149 348 G CA 0.120 45.183 45.100 -0.061 0.000 0.785 348 G HN 0.065 nan 8.290 nan 0.000 0.536 349 F N 0.000 119.958 119.950 0.014 0.000 2.286 349 F HA 0.000 4.527 4.527 0.001 0.000 0.279 349 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 349 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 349 F HN 0.000 nan 8.300 nan 0.000 0.574