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 1dug_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPILGYWKIK GLVQPTRLLL EYLEEKYEEH LYERDEGDKW RNKKFELGLE DATA SEQUENCE FPNLPYYIDG DVKLTQSMAI IRYIADKHNM LGGCPKERAE ISMLEGAVLD DATA SEQUENCE IRYGVSRIAY SKDFETLKVD FLSKLPEMLK MFEDRLCHKT YLNGDHVTHP DATA SEQUENCE DFMLYDALDV VLYMDPMCLD AFPKLVCFKK RIEAIPQIDK YLKSSKYIAW DATA SEQUENCE PLQGWQATFG GGDHPPKSDP QQHHLGGAKQ AGDV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.014 0.000 1.055 1 S CA 0.000 58.221 58.200 0.034 0.000 1.107 1 S CB 0.000 63.221 63.200 0.034 0.000 0.593 2 P HA 0.420 nan 4.420 nan 0.000 0.269 2 P C -1.031 176.205 177.300 -0.108 0.000 1.215 2 P CA -0.220 62.790 63.100 -0.149 0.000 0.780 2 P CB 0.342 31.933 31.700 -0.183 0.000 0.898 3 I N 2.186 122.638 120.570 -0.197 0.000 2.406 3 I HA 0.304 4.475 4.170 0.001 0.000 0.290 3 I C -0.605 175.494 176.117 -0.030 0.000 0.999 3 I CA -0.911 60.378 61.300 -0.019 0.000 1.124 3 I CB 1.615 39.669 38.000 0.089 0.000 1.289 3 I HN 0.139 nan 8.210 nan 0.000 0.441 4 L N 6.479 127.744 121.223 0.071 0.000 2.294 4 L HA 0.700 5.040 4.340 0.001 0.000 0.283 4 L C -0.020 176.791 176.870 -0.099 0.000 1.015 4 L CA 0.047 54.917 54.840 0.050 0.000 0.831 4 L CB 1.279 43.435 42.059 0.162 0.000 1.217 4 L HN 0.595 nan 8.230 nan 0.000 0.420 5 G N 3.541 112.024 108.800 -0.528 0.000 2.372 5 G HA2 0.539 4.499 3.960 0.001 0.000 0.323 5 G HA3 0.539 4.499 3.960 0.001 0.000 0.323 5 G C -1.883 172.727 174.900 -0.483 0.000 1.152 5 G CA -0.185 44.416 45.100 -0.833 0.000 0.906 5 G HN 0.545 nan 8.290 nan 0.000 0.460 6 Y N 0.517 120.629 120.300 -0.314 0.000 2.741 6 Y HA 0.435 4.985 4.550 0.001 0.000 0.339 6 Y C -1.126 174.748 175.900 -0.044 0.000 1.226 6 Y CA -1.882 56.059 58.100 -0.266 0.000 1.072 6 Y CB 0.763 39.139 38.460 -0.140 0.000 1.331 6 Y HN 0.672 nan 8.280 nan 0.000 0.453 7 W N 2.986 123.890 121.300 -0.660 0.000 2.123 7 W HA 0.283 4.944 4.660 0.001 0.000 0.351 7 W C 0.443 176.954 176.519 -0.013 0.000 1.292 7 W CA -0.157 57.042 57.345 -0.244 0.000 1.263 7 W CB 0.424 29.582 29.460 -0.504 0.000 1.165 7 W HN 0.367 nan 8.180 nan 0.000 0.590 8 K N 4.061 124.743 120.400 0.470 0.000 2.480 8 K HA 0.208 4.528 4.320 0.001 0.000 0.241 8 K C -0.576 176.110 176.600 0.144 0.000 1.261 8 K CA 0.036 56.514 56.287 0.318 0.000 1.193 8 K CB -1.015 31.702 32.500 0.361 0.000 1.598 8 K HN 0.472 nan 8.250 nan 0.000 0.278 9 I N -2.719 117.860 120.570 0.013 0.000 3.279 9 I HA 0.321 4.491 4.170 0.001 0.000 0.315 9 I C 0.124 176.229 176.117 -0.020 0.000 1.225 9 I CA -1.239 59.936 61.300 -0.209 0.000 0.947 9 I CB 1.768 39.434 38.000 -0.556 0.000 1.293 9 I HN -0.058 nan 8.210 nan 0.000 0.468 10 K N 1.667 121.993 120.400 -0.122 0.000 1.975 10 K HA 0.223 4.543 4.320 0.001 0.000 0.210 10 K C 1.277 177.900 176.600 0.038 0.000 1.041 10 K CA 1.414 57.687 56.287 -0.024 0.000 0.942 10 K CB -0.788 31.668 32.500 -0.073 0.000 0.729 10 K HN 0.975 nan 8.250 nan 0.000 0.439 11 G N 1.264 110.054 108.800 -0.016 0.000 2.602 11 G HA2 -0.361 3.599 3.960 0.001 0.000 0.317 11 G HA3 -0.361 3.599 3.960 0.001 0.000 0.317 11 G C 0.805 175.716 174.900 0.018 0.000 1.327 11 G CA 0.698 45.841 45.100 0.072 0.000 0.971 11 G HN 0.279 nan 8.290 nan 0.000 0.540 12 L N -0.469 120.747 121.223 -0.011 0.000 2.275 12 L HA 0.028 4.369 4.340 0.001 0.000 0.215 12 L C 2.786 179.478 176.870 -0.297 0.000 1.119 12 L CA 1.127 55.891 54.840 -0.126 0.000 0.790 12 L CB -0.418 41.593 42.059 -0.080 0.000 0.919 12 L HN 0.327 nan 8.230 nan 0.000 0.443 13 V N -1.086 118.507 119.914 -0.535 0.000 3.650 13 V HA -0.077 4.044 4.120 0.001 0.000 0.271 13 V C 2.122 178.126 176.094 -0.151 0.000 1.281 13 V CA 0.466 62.525 62.300 -0.401 0.000 1.120 13 V CB 0.607 32.069 31.823 -0.603 0.000 0.856 13 V HN 0.391 nan 8.190 nan 0.000 0.443 14 Q N 1.671 121.436 119.800 -0.058 0.000 2.077 14 Q HA -0.156 4.184 4.340 0.001 0.000 0.206 14 Q C -0.345 175.690 176.000 0.058 0.000 0.989 14 Q CA 2.796 58.634 55.803 0.058 0.000 0.853 14 Q CB -1.315 27.492 28.738 0.115 0.000 0.907 14 Q HN 0.461 nan 8.270 nan 0.000 0.418 15 P HA -0.106 nan 4.420 nan 0.000 0.216 15 P C 0.975 178.260 177.300 -0.024 0.000 1.150 15 P CA 1.855 65.004 63.100 0.081 0.000 0.837 15 P CB -0.135 31.622 31.700 0.096 0.000 0.786 16 T N -0.923 113.585 114.554 -0.077 0.000 2.777 16 T HA -0.104 4.247 4.350 0.001 0.000 0.266 16 T C 1.780 176.331 174.700 -0.248 0.000 1.040 16 T CA 1.122 63.130 62.100 -0.153 0.000 1.141 16 T CB -0.454 68.326 68.868 -0.148 0.000 0.868 16 T HN 0.146 nan 8.240 nan 0.000 0.444 17 R N 0.563 120.950 120.500 -0.189 0.000 2.081 17 R HA 0.021 4.361 4.340 0.001 0.000 0.235 17 R C 2.463 178.515 176.300 -0.412 0.000 1.131 17 R CA 1.108 57.063 56.100 -0.241 0.000 0.960 17 R CB -0.602 29.705 30.300 0.011 0.000 0.856 17 R HN 0.363 nan 8.270 nan 0.000 0.436 18 L N 0.452 121.472 121.223 -0.339 0.000 2.046 18 L HA -0.199 4.141 4.340 0.001 0.000 0.208 18 L C 2.441 178.737 176.870 -0.957 0.000 1.077 18 L CA 0.698 55.211 54.840 -0.546 0.000 0.747 18 L CB -0.470 41.391 42.059 -0.330 0.000 0.896 18 L HN 0.192 nan 8.230 nan 0.000 0.432 19 L N -0.069 120.648 121.223 -0.843 0.000 2.017 19 L HA -0.187 4.153 4.340 0.001 0.000 0.208 19 L C 2.339 178.921 176.870 -0.481 0.000 1.073 19 L CA 1.692 56.084 54.840 -0.746 0.000 0.745 19 L CB -0.437 41.440 42.059 -0.303 0.000 0.894 19 L HN 0.079 nan 8.230 nan 0.000 0.432 20 L N -0.604 120.333 121.223 -0.477 0.000 2.042 20 L HA -0.192 4.148 4.340 0.001 0.000 0.210 20 L C 2.671 179.335 176.870 -0.343 0.000 1.076 20 L CA 1.205 55.771 54.840 -0.458 0.000 0.749 20 L CB -0.740 40.847 42.059 -0.786 0.000 0.893 20 L HN 0.306 nan 8.230 nan 0.000 0.432 21 E N -0.576 119.387 120.200 -0.396 0.000 2.077 21 E HA -0.256 4.094 4.350 0.001 0.000 0.193 21 E C 1.982 178.441 176.600 -0.236 0.000 0.989 21 E CA 1.318 57.532 56.400 -0.310 0.000 0.800 21 E CB -0.427 28.952 29.700 -0.536 0.000 0.746 21 E HN 0.507 nan 8.360 nan 0.000 0.452 22 Y N 1.436 121.482 120.300 -0.424 0.000 2.165 22 Y HA -0.168 4.383 4.550 0.001 0.000 0.286 22 Y C 2.076 177.859 175.900 -0.196 0.000 1.155 22 Y CA 1.434 59.359 58.100 -0.292 0.000 1.164 22 Y CB -0.368 37.877 38.460 -0.360 0.000 0.978 22 Y HN -0.065 nan 8.280 nan 0.000 0.513 23 L N 0.187 121.184 121.223 -0.376 0.000 2.395 23 L HA -0.061 4.280 4.340 0.001 0.000 0.218 23 L C 0.771 177.475 176.870 -0.277 0.000 1.130 23 L CA 1.216 55.801 54.840 -0.425 0.000 0.826 23 L CB -0.443 41.323 42.059 -0.487 0.000 0.941 23 L HN 0.219 nan 8.230 nan 0.000 0.451 24 E N -0.188 119.887 120.200 -0.208 0.000 2.868 24 E HA -0.255 4.095 4.350 0.001 0.000 0.278 24 E C 0.350 176.928 176.600 -0.036 0.000 1.009 24 E CA 0.414 56.752 56.400 -0.105 0.000 0.856 24 E CB -1.200 28.437 29.700 -0.106 0.000 1.428 24 E HN 0.557 nan 8.360 nan 0.000 0.423 25 E N 1.535 121.713 120.200 -0.036 0.000 2.290 25 E HA 0.104 4.454 4.350 0.001 0.000 0.277 25 E C -0.342 176.361 176.600 0.172 0.000 1.035 25 E CA -0.209 56.221 56.400 0.050 0.000 0.873 25 E CB 0.652 30.363 29.700 0.019 0.000 1.029 25 E HN 0.038 nan 8.360 nan 0.000 0.419 26 K N 3.853 124.341 120.400 0.146 0.000 2.368 26 K HA 0.126 4.446 4.320 0.001 0.000 0.282 26 K C -0.851 175.895 176.600 0.244 0.000 1.035 26 K CA 0.095 56.469 56.287 0.144 0.000 0.973 26 K CB 0.340 32.878 32.500 0.062 0.000 0.957 26 K HN 0.368 nan 8.250 nan 0.000 0.474 27 Y N -1.195 119.106 120.300 0.001 0.000 2.609 27 Y HA 0.429 4.979 4.550 0.001 0.000 0.336 27 Y C -1.157 174.742 175.900 -0.002 0.000 1.129 27 Y CA -1.473 56.628 58.100 0.001 0.000 1.040 27 Y CB 1.229 39.699 38.460 0.017 0.000 1.310 27 Y HN 0.580 nan 8.280 nan 0.000 0.460 28 E N 1.320 121.512 120.200 -0.013 0.000 2.227 28 E HA 0.472 4.823 4.350 0.001 0.000 0.268 28 E C -1.475 175.139 176.600 0.023 0.000 0.907 28 E CA -0.764 55.583 56.400 -0.088 0.000 0.786 28 E CB 1.786 31.465 29.700 -0.035 0.000 1.191 28 E HN 0.805 nan 8.360 nan 0.000 0.411 29 E N 1.490 121.679 120.200 -0.019 0.000 2.212 29 E HA 0.187 4.538 4.350 0.001 0.000 0.268 29 E C -1.061 175.537 176.600 -0.003 0.000 0.902 29 E CA -0.846 55.582 56.400 0.047 0.000 0.779 29 E CB 1.445 31.187 29.700 0.069 0.000 1.172 29 E HN 0.366 nan 8.360 nan 0.000 0.409 30 H N 3.939 122.955 119.070 -0.090 0.000 2.691 30 H HA 0.295 4.851 4.556 0.001 0.000 0.281 30 H C -1.223 173.902 175.328 -0.337 0.000 1.121 30 H CA -0.468 55.463 56.048 -0.195 0.000 1.254 30 H CB -0.004 29.695 29.762 -0.105 0.000 1.390 30 H HN 0.403 nan 8.280 nan 0.000 0.491 31 L N 5.860 126.955 121.223 -0.213 0.000 2.265 31 L HA 0.210 4.551 4.340 0.001 0.000 0.288 31 L C -0.513 176.242 176.870 -0.192 0.000 1.058 31 L CA -0.799 53.974 54.840 -0.111 0.000 0.809 31 L CB 0.626 42.679 42.059 -0.009 0.000 1.179 31 L HN 0.482 nan 8.230 nan 0.000 0.429 32 Y N 2.433 122.796 120.300 0.105 0.000 2.367 32 Y HA 0.214 4.764 4.550 0.001 0.000 0.342 32 Y C 0.743 176.834 175.900 0.319 0.000 0.979 32 Y CA -0.679 57.502 58.100 0.134 0.000 1.161 32 Y CB 0.736 39.103 38.460 -0.154 0.000 1.155 32 Y HN 0.490 nan 8.280 nan 0.000 0.503 33 E N 2.625 123.001 120.200 0.294 0.000 2.391 33 E HA 0.046 4.397 4.350 0.001 0.000 0.255 33 E C 1.218 177.695 176.600 -0.206 0.000 1.187 33 E CA -0.284 56.188 56.400 0.119 0.000 0.941 33 E CB 0.485 30.187 29.700 0.003 0.000 1.010 33 E HN 0.729 nan 8.360 nan 0.000 0.458 34 R N 0.917 120.843 120.500 -0.957 0.000 2.119 34 R HA -0.217 4.124 4.340 0.001 0.000 0.246 34 R C 0.762 176.626 176.300 -0.726 0.000 1.146 34 R CA 2.242 57.236 56.100 -1.843 0.000 0.962 34 R CB -0.435 28.895 30.300 -1.618 0.000 0.863 34 R HN 0.380 nan 8.270 nan 0.000 0.442 35 D N 0.005 120.194 120.400 -0.351 0.000 2.368 35 D HA -0.006 4.635 4.640 0.001 0.000 0.218 35 D C 0.094 176.409 176.300 0.024 0.000 1.112 35 D CA -0.015 53.904 54.000 -0.134 0.000 0.834 35 D CB 0.078 40.809 40.800 -0.115 0.000 0.953 35 D HN 0.517 nan 8.370 nan 0.000 0.505 36 E N 0.298 120.578 120.200 0.133 0.000 2.423 36 E HA 0.222 4.572 4.350 0.001 0.000 0.198 36 E C 1.577 178.392 176.600 0.358 0.000 1.038 36 E CA -0.261 56.292 56.400 0.254 0.000 1.011 36 E CB 0.569 30.458 29.700 0.315 0.000 1.118 36 E HN 0.374 nan 8.360 nan 0.000 0.451 37 G N 1.525 110.550 108.800 0.375 0.000 2.422 37 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 37 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 37 G C 1.243 176.312 174.900 0.283 0.000 1.146 37 G CA 0.603 45.985 45.100 0.470 0.000 0.769 37 G HN 0.226 nan 8.290 nan 0.000 0.547 38 D N 0.228 120.735 120.400 0.179 0.000 2.277 38 D HA -0.003 4.637 4.640 0.001 0.000 0.208 38 D C 2.358 178.709 176.300 0.085 0.000 0.962 38 D CA 0.493 54.552 54.000 0.099 0.000 0.865 38 D CB 0.090 40.932 40.800 0.071 0.000 0.939 38 D HN 0.324 nan 8.370 nan 0.000 0.510 39 K N 0.432 120.927 120.400 0.158 0.000 2.057 39 K HA -0.124 4.196 4.320 0.001 0.000 0.206 39 K C 2.103 178.806 176.600 0.172 0.000 1.050 39 K CA 0.737 57.142 56.287 0.196 0.000 0.935 39 K CB -0.136 32.555 32.500 0.318 0.000 0.715 39 K HN 0.323 nan 8.250 nan 0.000 0.439 40 W N 2.367 123.593 121.300 -0.124 0.000 2.354 40 W HA -0.197 4.463 4.660 0.001 0.000 0.315 40 W C 1.601 177.958 176.519 -0.270 0.000 1.206 40 W CA 1.152 58.206 57.345 -0.484 0.000 1.290 40 W CB -0.136 28.751 29.460 -0.954 0.000 1.152 40 W HN -0.024 nan 8.180 nan 0.000 0.489 41 R N 0.261 120.470 120.500 -0.485 0.000 2.127 41 R HA -0.171 4.169 4.340 0.001 0.000 0.238 41 R C 1.702 177.772 176.300 -0.382 0.000 1.134 41 R CA 1.671 57.443 56.100 -0.546 0.000 0.975 41 R CB -0.477 29.712 30.300 -0.184 0.000 0.865 41 R HN 0.233 nan 8.270 nan 0.000 0.447 42 N N 0.419 118.987 118.700 -0.220 0.000 2.457 42 N HA -0.077 4.664 4.740 0.001 0.000 0.180 42 N C 0.973 176.383 175.510 -0.167 0.000 1.050 42 N CA 1.032 54.003 53.050 -0.131 0.000 0.906 42 N CB 0.210 38.670 38.487 -0.045 0.000 0.968 42 N HN 0.278 nan 8.380 nan 0.000 0.445 43 K N 0.299 120.533 120.400 -0.277 0.000 2.367 43 K HA 0.131 4.451 4.320 0.001 0.000 0.195 43 K C 1.587 177.882 176.600 -0.507 0.000 1.060 43 K CA -0.149 55.979 56.287 -0.265 0.000 1.022 43 K CB 0.599 33.032 32.500 -0.112 0.000 0.894 43 K HN -0.019 nan 8.250 nan 0.000 0.540 44 K N 0.877 120.670 120.400 -1.012 0.000 2.071 44 K HA -0.188 4.133 4.320 0.001 0.000 0.217 44 K C 0.681 176.715 176.600 -0.942 0.000 1.054 44 K CA 1.795 57.187 56.287 -1.491 0.000 0.937 44 K CB -0.124 31.274 32.500 -1.837 0.000 0.719 44 K HN 0.035 nan 8.250 nan 0.000 0.454 45 F N 0.391 120.123 119.950 -0.365 0.000 2.660 45 F HA 0.170 4.698 4.527 0.001 0.000 0.297 45 F C 0.709 176.400 175.800 -0.182 0.000 1.132 45 F CA -0.043 57.820 58.000 -0.228 0.000 1.372 45 F CB 0.724 39.612 39.000 -0.187 0.000 1.003 45 F HN -0.009 nan 8.300 nan 0.000 0.524 46 E N -0.139 120.002 120.200 -0.097 0.000 2.660 46 E HA 0.273 4.624 4.350 0.001 0.000 0.216 46 E C 1.353 177.892 176.600 -0.102 0.000 0.986 46 E CA 0.259 56.614 56.400 -0.074 0.000 1.037 46 E CB 0.428 30.086 29.700 -0.070 0.000 1.041 46 E HN 0.443 nan 8.360 nan 0.000 0.480 47 L N -0.534 120.601 121.223 -0.147 0.000 2.693 47 L HA 0.280 4.621 4.340 0.001 0.000 0.235 47 L C 1.213 178.012 176.870 -0.118 0.000 1.127 47 L CA 0.424 55.165 54.840 -0.165 0.000 0.914 47 L CB 0.376 42.254 42.059 -0.302 0.000 1.193 47 L HN 0.239 nan 8.230 nan 0.000 0.502 48 G N 0.805 109.555 108.800 -0.083 0.000 2.159 48 G HA2 -0.266 3.694 3.960 0.001 0.000 0.256 48 G HA3 -0.266 3.694 3.960 0.001 0.000 0.256 48 G C 0.220 175.091 174.900 -0.048 0.000 0.977 48 G CA -0.238 44.829 45.100 -0.055 0.000 0.652 48 G HN 0.208 nan 8.290 nan 0.000 0.531 49 L N 0.526 121.712 121.223 -0.062 0.000 2.410 49 L HA 0.305 4.645 4.340 0.001 0.000 0.273 49 L C 1.664 178.513 176.870 -0.035 0.000 1.152 49 L CA -0.281 54.544 54.840 -0.025 0.000 0.855 49 L CB 0.626 42.675 42.059 -0.017 0.000 1.129 49 L HN 0.250 nan 8.230 nan 0.000 0.463 50 E N 2.490 122.670 120.200 -0.033 0.000 2.208 50 E HA -0.058 4.293 4.350 0.001 0.000 0.193 50 E C -0.356 175.929 176.600 -0.525 0.000 0.988 50 E CA 1.168 57.434 56.400 -0.223 0.000 0.828 50 E CB 0.165 29.778 29.700 -0.146 0.000 0.763 50 E HN 0.409 nan 8.360 nan 0.000 0.478 51 F N 0.416 120.399 119.950 0.055 0.000 2.622 51 F HA 0.300 4.827 4.527 0.001 0.000 0.338 51 F C -2.511 173.331 175.800 0.070 0.000 1.334 51 F CA -2.666 55.376 58.000 0.070 0.000 1.179 51 F CB 1.202 40.239 39.000 0.061 0.000 1.471 51 F HN -0.289 nan 8.300 nan 0.000 0.576 52 P HA 0.011 nan 4.420 nan 0.000 0.260 52 P C -0.148 177.261 177.300 0.181 0.000 1.172 52 P CA 0.732 63.852 63.100 0.033 0.000 0.760 52 P CB 0.443 31.930 31.700 -0.356 0.000 0.773 53 N N 2.338 121.241 118.700 0.339 0.000 3.356 53 N HA 0.362 5.103 4.740 0.001 0.000 0.246 53 N C -2.011 173.576 175.510 0.129 0.000 1.480 53 N CA -0.481 52.752 53.050 0.305 0.000 0.877 53 N CB 0.763 39.373 38.487 0.206 0.000 1.431 53 N HN 0.074 nan 8.380 nan 0.000 0.500 54 L N 2.078 123.261 121.223 -0.067 0.000 2.362 54 L HA 0.574 4.914 4.340 0.001 0.000 0.275 54 L C -2.054 174.917 176.870 0.168 0.000 0.998 54 L CA -1.488 53.230 54.840 -0.203 0.000 0.820 54 L CB 2.437 44.046 42.059 -0.751 0.000 1.270 54 L HN 0.426 nan 8.230 nan 0.000 0.415 55 P HA 0.221 nan 4.420 nan 0.000 0.276 55 P C -1.785 175.546 177.300 0.051 0.000 1.252 55 P CA -0.212 62.904 63.100 0.026 0.000 0.802 55 P CB 0.999 32.599 31.700 -0.167 0.000 1.035 56 Y N -1.220 119.112 120.300 0.052 0.000 2.545 56 Y HA 0.699 5.249 4.550 0.001 0.000 0.348 56 Y C -1.712 174.284 175.900 0.161 0.000 1.002 56 Y CA -1.847 56.310 58.100 0.094 0.000 1.039 56 Y CB 1.228 39.739 38.460 0.085 0.000 1.271 56 Y HN 0.386 nan 8.280 nan 0.000 0.467 57 Y N 3.589 124.048 120.300 0.265 0.000 2.373 57 Y HA 0.771 5.322 4.550 0.001 0.000 0.336 57 Y C -1.857 174.147 175.900 0.173 0.000 0.979 57 Y CA -1.730 56.478 58.100 0.180 0.000 1.080 57 Y CB 1.364 39.875 38.460 0.084 0.000 1.190 57 Y HN 0.743 nan 8.280 nan 0.000 0.446 58 I N 6.989 127.468 120.570 -0.151 0.000 2.478 58 I HA 0.341 4.511 4.170 0.001 0.000 0.287 58 I C -1.367 174.611 176.117 -0.232 0.000 1.042 58 I CA -0.574 60.672 61.300 -0.089 0.000 1.067 58 I CB 1.682 39.690 38.000 0.014 0.000 1.233 58 I HN 0.708 nan 8.210 nan 0.000 0.431 59 D N 3.525 123.871 120.400 -0.090 0.000 2.801 59 D HA 0.348 4.988 4.640 0.001 0.000 0.277 59 D C 1.089 177.417 176.300 0.046 0.000 1.125 59 D CA -0.543 53.443 54.000 -0.022 0.000 1.102 59 D CB 0.634 41.494 40.800 0.100 0.000 1.400 59 D HN 0.380 nan 8.370 nan 0.000 0.601 60 G N -1.437 107.404 108.800 0.068 0.000 2.559 60 G HA2 -0.075 3.886 3.960 0.001 0.000 0.216 60 G HA3 -0.075 3.886 3.960 0.001 0.000 0.216 60 G C 0.276 175.220 174.900 0.073 0.000 1.126 60 G CA 0.761 45.897 45.100 0.060 0.000 0.778 60 G HN 0.523 nan 8.290 nan 0.000 0.543 61 D N -1.663 118.803 120.400 0.110 0.000 2.455 61 D HA 0.229 4.870 4.640 0.001 0.000 0.228 61 D C 0.662 177.006 176.300 0.074 0.000 1.070 61 D CA 0.406 54.471 54.000 0.108 0.000 0.881 61 D CB 1.098 41.998 40.800 0.167 0.000 1.087 61 D HN 0.307 nan 8.370 nan 0.000 0.498 62 V N -2.371 117.583 119.914 0.067 0.000 3.188 62 V HA 0.572 4.693 4.120 0.001 0.000 0.305 62 V C -1.679 174.433 176.094 0.030 0.000 1.232 62 V CA -1.138 61.158 62.300 -0.006 0.000 1.043 62 V CB 2.608 34.312 31.823 -0.198 0.000 1.068 62 V HN -0.214 nan 8.190 nan 0.000 0.439 63 K N 2.720 123.130 120.400 0.018 0.000 2.559 63 K HA 0.758 5.078 4.320 0.001 0.000 0.249 63 K C -1.512 175.126 176.600 0.062 0.000 0.958 63 K CA -0.396 55.921 56.287 0.050 0.000 0.901 63 K CB 1.821 34.333 32.500 0.021 0.000 1.124 63 K HN 0.654 nan 8.250 nan 0.000 0.437 64 L N 1.466 122.759 121.223 0.117 0.000 2.323 64 L HA 0.601 4.942 4.340 0.001 0.000 0.265 64 L C 0.222 177.192 176.870 0.168 0.000 1.012 64 L CA -0.839 54.059 54.840 0.097 0.000 0.820 64 L CB 2.288 44.342 42.059 -0.008 0.000 1.334 64 L HN 0.660 nan 8.230 nan 0.000 0.427 65 T N -1.828 112.811 114.554 0.141 0.000 2.864 65 T HA 0.627 4.978 4.350 0.001 0.000 0.289 65 T C -1.244 173.507 174.700 0.084 0.000 1.082 65 T CA -0.805 61.389 62.100 0.156 0.000 1.009 65 T CB 1.984 70.975 68.868 0.205 0.000 1.234 65 T HN 0.436 nan 8.240 nan 0.000 0.526 66 Q N 0.481 120.324 119.800 0.072 0.000 2.344 66 Q HA -0.114 4.227 4.340 0.001 0.000 0.269 66 Q C 1.177 177.187 176.000 0.017 0.000 1.142 66 Q CA 0.678 56.502 55.803 0.035 0.000 0.604 66 Q CB -1.650 27.087 28.738 -0.001 0.000 0.724 66 Q HN 1.260 nan 8.270 nan 0.000 0.319 67 S N 1.060 116.768 115.700 0.013 0.000 2.392 67 S HA -0.227 4.244 4.470 0.001 0.000 0.232 67 S C 1.570 176.157 174.600 -0.021 0.000 1.041 67 S CA 1.575 59.760 58.200 -0.024 0.000 1.026 67 S CB -0.006 63.171 63.200 -0.038 0.000 0.845 67 S HN 0.598 nan 8.310 nan 0.000 0.465 68 M N 1.635 121.241 119.600 0.011 0.000 2.288 68 M HA 0.243 4.723 4.480 0.001 0.000 0.266 68 M C 2.668 178.948 176.300 -0.033 0.000 1.072 68 M CA 1.224 56.526 55.300 0.004 0.000 1.132 68 M CB -1.871 30.758 32.600 0.048 0.000 1.386 68 M HN 0.544 nan 8.290 nan 0.000 0.432 69 A N 0.705 123.509 122.820 -0.027 0.000 1.898 69 A HA -0.108 4.213 4.320 0.001 0.000 0.216 69 A C 2.250 179.802 177.584 -0.052 0.000 1.181 69 A CA 1.244 53.260 52.037 -0.035 0.000 0.620 69 A CB -0.737 18.243 19.000 -0.034 0.000 0.819 69 A HN 0.425 nan 8.150 nan 0.000 0.442 70 I N -0.653 119.873 120.570 -0.072 0.000 2.142 70 I HA -0.228 3.942 4.170 0.001 0.000 0.240 70 I C 2.430 178.448 176.117 -0.165 0.000 1.078 70 I CA 1.580 62.800 61.300 -0.134 0.000 1.343 70 I CB -0.266 37.671 38.000 -0.106 0.000 1.046 70 I HN 0.390 nan 8.210 nan 0.000 0.405 71 I N 0.773 121.253 120.570 -0.151 0.000 2.286 71 I HA -0.301 3.870 4.170 0.001 0.000 0.248 71 I C 2.738 178.682 176.117 -0.288 0.000 1.115 71 I CA 1.442 62.629 61.300 -0.189 0.000 1.392 71 I CB -0.121 37.805 38.000 -0.124 0.000 1.065 71 I HN 0.166 nan 8.210 nan 0.000 0.418 72 R N -0.648 119.678 120.500 -0.291 0.000 2.092 72 R HA -0.222 4.119 4.340 0.001 0.000 0.231 72 R C 2.292 178.503 176.300 -0.148 0.000 1.119 72 R CA 1.795 57.703 56.100 -0.320 0.000 0.970 72 R CB -0.639 29.553 30.300 -0.181 0.000 0.864 72 R HN 0.406 nan 8.270 nan 0.000 0.440 73 Y N 1.638 121.812 120.300 -0.209 0.000 2.114 73 Y HA -0.201 4.349 4.550 0.001 0.000 0.284 73 Y C 1.941 177.749 175.900 -0.154 0.000 1.143 73 Y CA 1.418 59.414 58.100 -0.175 0.000 1.135 73 Y CB -0.299 38.026 38.460 -0.224 0.000 0.980 73 Y HN -0.086 nan 8.280 nan 0.000 0.499 74 I N 0.101 120.520 120.570 -0.252 0.000 2.208 74 I HA -0.353 3.818 4.170 0.001 0.000 0.245 74 I C 2.661 178.747 176.117 -0.051 0.000 1.097 74 I CA 1.355 62.530 61.300 -0.209 0.000 1.363 74 I CB -0.794 37.088 38.000 -0.196 0.000 1.051 74 I HN 0.340 nan 8.210 nan 0.000 0.413 75 A N 0.158 122.916 122.820 -0.102 0.000 1.898 75 A HA -0.266 4.054 4.320 0.001 0.000 0.216 75 A C 2.064 179.642 177.584 -0.009 0.000 1.181 75 A CA 2.055 54.081 52.037 -0.018 0.000 0.620 75 A CB -0.607 18.353 19.000 -0.067 0.000 0.819 75 A HN 0.399 nan 8.150 nan 0.000 0.442 76 D N -0.017 120.326 120.400 -0.096 0.000 2.104 76 D HA -0.139 4.502 4.640 0.001 0.000 0.194 76 D C 1.769 177.981 176.300 -0.148 0.000 0.994 76 D CA 1.357 55.298 54.000 -0.098 0.000 0.830 76 D CB -0.183 40.556 40.800 -0.102 0.000 0.959 76 D HN 0.456 nan 8.370 nan 0.000 0.452 77 K N -0.752 119.484 120.400 -0.273 0.000 2.442 77 K HA -0.088 4.233 4.320 0.001 0.000 0.198 77 K C 0.981 177.322 176.600 -0.430 0.000 1.042 77 K CA 0.639 56.707 56.287 -0.366 0.000 0.958 77 K CB -0.018 32.170 32.500 -0.520 0.000 0.766 77 K HN 0.445 nan 8.250 nan 0.000 0.474 78 H N 0.603 119.604 119.070 -0.115 0.000 2.487 78 H HA 0.158 4.715 4.556 0.001 0.000 0.290 78 H C -0.229 175.082 175.328 -0.028 0.000 1.081 78 H CA -0.202 55.812 56.048 -0.057 0.000 1.116 78 H CB 0.336 30.079 29.762 -0.033 0.000 1.560 78 H HN 0.178 nan 8.280 nan 0.000 0.548 79 N N 0.758 119.461 118.700 0.006 0.000 2.735 79 N HA -0.188 4.553 4.740 0.001 0.000 0.248 79 N C 0.602 176.130 175.510 0.031 0.000 1.083 79 N CA 0.785 53.837 53.050 0.003 0.000 0.703 79 N CB -1.500 36.980 38.487 -0.012 0.000 1.005 79 N HN 0.506 nan 8.380 nan 0.000 0.550 80 M N -0.645 118.992 119.600 0.061 0.000 2.333 80 M HA 0.211 4.692 4.480 0.001 0.000 0.257 80 M C 1.666 178.022 176.300 0.093 0.000 1.078 80 M CA 0.065 55.415 55.300 0.084 0.000 1.005 80 M CB 0.380 33.057 32.600 0.129 0.000 1.444 80 M HN 0.076 nan 8.290 nan 0.000 0.496 81 L N 0.410 121.675 121.223 0.069 0.000 2.313 81 L HA 0.228 4.569 4.340 0.001 0.000 0.214 81 L C 0.741 177.647 176.870 0.061 0.000 1.119 81 L CA 0.251 55.141 54.840 0.084 0.000 0.809 81 L CB -0.382 41.708 42.059 0.051 0.000 0.933 81 L HN 0.472 nan 8.230 nan 0.000 0.449 82 G N -1.489 107.332 108.800 0.034 0.000 2.535 82 G HA2 0.042 4.003 3.960 0.001 0.000 0.662 82 G HA3 0.042 4.003 3.960 0.001 0.000 0.662 82 G C 0.219 175.125 174.900 0.010 0.000 1.417 82 G CA -0.546 44.568 45.100 0.022 0.000 0.866 82 G HN 0.041 nan 8.290 nan 0.000 0.647 83 G N -0.897 107.905 108.800 0.003 0.000 2.777 83 G HA2 0.477 4.438 3.960 0.001 0.000 0.211 83 G HA3 0.477 4.438 3.960 0.001 0.000 0.211 83 G C 1.003 175.904 174.900 0.001 0.000 1.149 83 G CA 1.825 46.924 45.100 -0.002 0.000 0.785 83 G HN 2.139 nan 8.290 nan 0.000 0.536 84 C N -4.180 115.123 119.300 0.005 0.000 3.291 84 C HA 0.666 5.126 4.460 0.001 0.000 0.316 84 C C -2.043 172.952 174.990 0.008 0.000 1.391 84 C CA -1.670 57.351 59.018 0.005 0.000 1.394 84 C CB 1.544 29.287 27.740 0.004 0.000 1.744 84 C HN 0.005 nan 8.230 nan 0.000 0.461 85 P HA -0.160 nan 4.420 nan 0.000 0.216 85 P C 1.624 178.929 177.300 0.008 0.000 1.153 85 P CA 2.032 65.137 63.100 0.009 0.000 0.858 85 P CB 0.062 31.767 31.700 0.008 0.000 0.789 86 K N 0.172 120.576 120.400 0.006 0.000 2.026 86 K HA -0.229 4.091 4.320 0.001 0.000 0.208 86 K C 2.179 178.782 176.600 0.005 0.000 1.048 86 K CA 1.680 57.969 56.287 0.004 0.000 0.929 86 K CB -0.307 32.194 32.500 0.002 0.000 0.713 86 K HN 0.054 nan 8.250 nan 0.000 0.439 87 E N 0.219 120.423 120.200 0.007 0.000 2.107 87 E HA -0.149 4.202 4.350 0.001 0.000 0.191 87 E C 2.042 178.651 176.600 0.014 0.000 0.982 87 E CA 0.752 57.157 56.400 0.009 0.000 0.809 87 E CB 0.177 29.883 29.700 0.010 0.000 0.756 87 E HN 0.265 nan 8.360 nan 0.000 0.459 88 R N -0.100 120.410 120.500 0.018 0.000 2.115 88 R HA -0.073 4.268 4.340 0.001 0.000 0.230 88 R C 2.289 178.605 176.300 0.027 0.000 1.111 88 R CA 0.943 57.060 56.100 0.028 0.000 0.976 88 R CB -0.154 30.163 30.300 0.029 0.000 0.870 88 R HN 0.125 nan 8.270 nan 0.000 0.445 89 A N 1.170 124.000 122.820 0.016 0.000 1.929 89 A HA -0.125 4.195 4.320 0.001 0.000 0.216 89 A C 1.872 179.458 177.584 0.004 0.000 1.176 89 A CA 0.996 53.040 52.037 0.012 0.000 0.628 89 A CB -0.130 18.874 19.000 0.006 0.000 0.816 89 A HN 0.117 nan 8.150 nan 0.000 0.444 90 E N 0.219 120.418 120.200 -0.001 0.000 2.058 90 E HA -0.179 4.172 4.350 0.001 0.000 0.194 90 E C 1.968 178.558 176.600 -0.017 0.000 0.997 90 E CA 1.271 57.663 56.400 -0.012 0.000 0.801 90 E CB -0.420 29.274 29.700 -0.010 0.000 0.746 90 E HN 0.735 nan 8.360 nan 0.000 0.450 91 I N 0.788 121.353 120.570 -0.009 0.000 2.226 91 I HA -0.223 3.947 4.170 0.001 0.000 0.245 91 I C 2.309 178.410 176.117 -0.027 0.000 1.100 91 I CA 0.856 62.137 61.300 -0.031 0.000 1.374 91 I CB -0.185 37.815 38.000 -0.000 0.000 1.057 91 I HN -0.058 nan 8.210 nan 0.000 0.413 92 S N 0.324 116.036 115.700 0.019 0.000 2.428 92 S HA -0.120 4.351 4.470 0.001 0.000 0.230 92 S C 1.926 176.537 174.600 0.019 0.000 1.014 92 S CA 1.083 59.306 58.200 0.039 0.000 0.957 92 S CB -0.167 63.063 63.200 0.049 0.000 0.784 92 S HN 0.423 nan 8.310 nan 0.000 0.499 93 M N 1.062 120.662 119.600 0.000 0.000 2.156 93 M HA 0.006 4.487 4.480 0.001 0.000 0.264 93 M C 1.676 177.968 176.300 -0.013 0.000 1.067 93 M CA 1.365 56.657 55.300 -0.013 0.000 1.131 93 M CB -0.218 32.363 32.600 -0.032 0.000 1.368 93 M HN 0.232 nan 8.290 nan 0.000 0.416 94 L N 0.234 121.448 121.223 -0.015 0.000 2.012 94 L HA -0.248 4.093 4.340 0.001 0.000 0.210 94 L C 2.572 179.484 176.870 0.070 0.000 1.073 94 L CA 1.997 56.858 54.840 0.036 0.000 0.748 94 L CB -1.041 41.024 42.059 0.011 0.000 0.891 94 L HN 0.492 nan 8.230 nan 0.000 0.431 95 E N 0.381 120.577 120.200 -0.006 0.000 2.058 95 E HA -0.222 4.128 4.350 0.001 0.000 0.194 95 E C 2.151 178.770 176.600 0.032 0.000 0.997 95 E CA 1.466 57.863 56.400 -0.005 0.000 0.801 95 E CB -0.221 29.495 29.700 0.027 0.000 0.746 95 E HN 0.464 nan 8.360 nan 0.000 0.450 96 G N 0.443 109.269 108.800 0.042 0.000 2.408 96 G HA2 -0.202 3.759 3.960 0.001 0.000 0.217 96 G HA3 -0.202 3.759 3.960 0.001 0.000 0.217 96 G C 1.658 176.595 174.900 0.062 0.000 1.150 96 G CA 0.852 45.981 45.100 0.048 0.000 0.776 96 G HN 0.426 nan 8.290 nan 0.000 0.542 97 A N 0.141 123.011 122.820 0.083 0.000 1.969 97 A HA 0.120 4.441 4.320 0.001 0.000 0.218 97 A C 2.556 180.309 177.584 0.281 0.000 1.169 97 A CA 1.656 53.771 52.037 0.130 0.000 0.635 97 A CB -0.453 18.540 19.000 -0.012 0.000 0.810 97 A HN 0.240 nan 8.150 nan 0.000 0.445 98 V N 0.157 120.225 119.914 0.257 0.000 2.427 98 V HA -0.215 3.906 4.120 0.001 0.000 0.248 98 V C 2.480 178.550 176.094 -0.041 0.000 1.051 98 V CA 1.729 64.057 62.300 0.047 0.000 1.048 98 V CB -0.695 31.070 31.823 -0.096 0.000 0.666 98 V HN 0.575 nan 8.190 nan 0.000 0.456 99 L N -0.262 120.909 121.223 -0.087 0.000 2.191 99 L HA -0.164 4.176 4.340 0.001 0.000 0.212 99 L C 2.277 179.092 176.870 -0.092 0.000 1.103 99 L CA 1.249 55.921 54.840 -0.280 0.000 0.769 99 L CB -0.733 41.152 42.059 -0.291 0.000 0.908 99 L HN 0.345 nan 8.230 nan 0.000 0.438 100 D N 0.336 120.772 120.400 0.060 0.000 2.178 100 D HA -0.134 4.506 4.640 0.001 0.000 0.201 100 D C 2.241 178.652 176.300 0.185 0.000 0.980 100 D CA 1.251 55.336 54.000 0.141 0.000 0.842 100 D CB 0.100 40.977 40.800 0.128 0.000 0.948 100 D HN 0.361 nan 8.370 nan 0.000 0.472 101 I N 0.160 120.823 120.570 0.154 0.000 2.235 101 I HA -0.172 3.999 4.170 0.001 0.000 0.241 101 I C 2.507 178.725 176.117 0.169 0.000 1.085 101 I CA 0.491 61.930 61.300 0.230 0.000 1.378 101 I CB -0.041 38.041 38.000 0.137 0.000 1.076 101 I HN -0.141 nan 8.210 nan 0.000 0.415 102 R N 0.616 121.127 120.500 0.019 0.000 2.081 102 R HA -0.196 4.144 4.340 0.001 0.000 0.235 102 R C 2.160 178.487 176.300 0.046 0.000 1.131 102 R CA 1.946 58.029 56.100 -0.028 0.000 0.960 102 R CB -0.636 29.569 30.300 -0.158 0.000 0.856 102 R HN 0.260 nan 8.270 nan 0.000 0.436 103 Y N -0.602 119.721 120.300 0.039 0.000 2.373 103 Y HA 0.206 4.757 4.550 0.001 0.000 0.293 103 Y C 2.258 178.145 175.900 -0.020 0.000 1.129 103 Y CA 0.768 58.881 58.100 0.021 0.000 1.226 103 Y CB -1.003 37.480 38.460 0.039 0.000 1.000 103 Y HN 0.238 nan 8.280 nan 0.000 0.549 104 G N -0.419 108.462 108.800 0.135 0.000 2.442 104 G HA2 -0.201 3.760 3.960 0.001 0.000 0.219 104 G HA3 -0.201 3.760 3.960 0.001 0.000 0.219 104 G C 1.820 176.428 174.900 -0.487 0.000 1.141 104 G CA 1.398 46.484 45.100 -0.024 0.000 0.763 104 G HN 0.289 nan 8.290 nan 0.000 0.554 105 V N 0.913 120.549 119.914 -0.464 0.000 2.255 105 V HA -0.140 3.980 4.120 0.001 0.000 0.243 105 V C 3.077 179.090 176.094 -0.135 0.000 1.038 105 V CA 2.159 64.190 62.300 -0.449 0.000 1.008 105 V CB -0.651 31.061 31.823 -0.185 0.000 0.645 105 V HN 0.362 nan 8.190 nan 0.000 0.449 106 S N -0.191 115.518 115.700 0.015 0.000 2.400 106 S HA -0.214 4.256 4.470 0.001 0.000 0.232 106 S C 1.983 176.664 174.600 0.135 0.000 1.025 106 S CA 1.431 59.699 58.200 0.113 0.000 0.993 106 S CB -0.380 62.941 63.200 0.202 0.000 0.808 106 S HN 0.514 nan 8.310 nan 0.000 0.478 107 R N 0.886 121.429 120.500 0.071 0.000 2.237 107 R HA 0.044 4.384 4.340 0.001 0.000 0.219 107 R C 1.931 178.282 176.300 0.085 0.000 1.080 107 R CA 1.189 57.329 56.100 0.066 0.000 0.995 107 R CB -0.370 29.954 30.300 0.040 0.000 0.875 107 R HN 0.632 nan 8.270 nan 0.000 0.462 108 I N -5.511 115.105 120.570 0.076 0.000 4.403 108 I HA 0.367 4.538 4.170 0.001 0.000 0.331 108 I C 1.762 178.010 176.117 0.218 0.000 1.327 108 I CA 0.054 61.441 61.300 0.146 0.000 1.175 108 I CB 0.374 38.448 38.000 0.123 0.000 1.165 108 I HN -0.179 nan 8.210 nan 0.000 0.413 109 A N 1.241 124.100 122.820 0.065 0.000 2.019 109 A HA -0.113 4.207 4.320 0.001 0.000 0.219 109 A C 1.726 179.122 177.584 -0.314 0.000 1.164 109 A CA 1.546 53.462 52.037 -0.201 0.000 0.644 109 A CB -0.929 17.898 19.000 -0.288 0.000 0.805 109 A HN 0.637 nan 8.150 nan 0.000 0.449 110 Y N -0.500 119.790 120.300 -0.016 0.000 2.462 110 Y HA 0.244 4.795 4.550 0.001 0.000 0.261 110 Y C 1.533 177.450 175.900 0.029 0.000 1.146 110 Y CA 0.227 58.315 58.100 -0.020 0.000 1.283 110 Y CB -0.055 38.384 38.460 -0.035 0.000 1.090 110 Y HN 0.202 nan 8.280 nan 0.000 0.526 111 S N 0.757 116.575 115.700 0.196 0.000 2.562 111 S HA 0.041 4.511 4.470 0.001 0.000 0.281 111 S C 1.243 175.942 174.600 0.164 0.000 1.333 111 S CA -0.431 57.870 58.200 0.167 0.000 1.052 111 S CB 0.804 64.101 63.200 0.161 0.000 0.884 111 S HN 0.384 nan 8.310 nan 0.000 0.506 112 K N 1.939 122.414 120.400 0.125 0.000 2.288 112 K HA -0.003 4.318 4.320 0.001 0.000 0.201 112 K C 0.282 176.958 176.600 0.126 0.000 1.048 112 K CA 0.921 57.276 56.287 0.114 0.000 0.956 112 K CB 0.047 32.596 32.500 0.082 0.000 0.746 112 K HN 0.576 nan 8.250 nan 0.000 0.461 113 D N 0.201 120.672 120.400 0.118 0.000 2.395 113 D HA -0.020 4.621 4.640 0.001 0.000 0.226 113 D C 0.965 177.320 176.300 0.093 0.000 1.146 113 D CA -0.044 54.009 54.000 0.088 0.000 0.830 113 D CB 0.023 40.855 40.800 0.053 0.000 0.958 113 D HN 0.053 nan 8.370 nan 0.000 0.501 114 F N 2.754 122.724 119.950 0.034 0.000 2.043 114 F HA -0.290 4.238 4.527 0.001 0.000 0.297 114 F C 2.003 177.816 175.800 0.021 0.000 1.118 114 F CA 1.658 59.672 58.000 0.024 0.000 1.202 114 F CB 0.127 39.151 39.000 0.040 0.000 0.965 114 F HN -0.158 nan 8.300 nan 0.000 0.482 115 E N -0.072 120.021 120.200 -0.178 0.000 2.233 115 E HA -0.237 4.114 4.350 0.001 0.000 0.199 115 E C 2.225 178.661 176.600 -0.273 0.000 1.004 115 E CA 2.070 58.312 56.400 -0.262 0.000 0.819 115 E CB -0.933 28.771 29.700 0.007 0.000 0.738 115 E HN 0.726 nan 8.360 nan 0.000 0.478 116 T N -2.301 112.141 114.554 -0.186 0.000 3.021 116 T HA 0.117 4.468 4.350 0.001 0.000 0.245 116 T C 2.201 176.815 174.700 -0.143 0.000 1.028 116 T CA -0.045 61.980 62.100 -0.126 0.000 1.139 116 T CB -0.453 68.383 68.868 -0.054 0.000 0.884 116 T HN 0.037 nan 8.240 nan 0.000 0.457 117 L N 1.770 122.902 121.223 -0.151 0.000 2.191 117 L HA -0.036 4.304 4.340 0.001 0.000 0.212 117 L C 2.819 179.605 176.870 -0.139 0.000 1.103 117 L CA 1.644 56.424 54.840 -0.100 0.000 0.769 117 L CB -0.596 41.442 42.059 -0.036 0.000 0.908 117 L HN 0.486 nan 8.230 nan 0.000 0.438 118 K N -0.321 119.863 120.400 -0.360 0.000 2.283 118 K HA -0.074 4.246 4.320 0.001 0.000 0.202 118 K C 1.773 178.320 176.600 -0.089 0.000 1.048 118 K CA 0.992 57.104 56.287 -0.291 0.000 0.948 118 K CB -0.335 31.745 32.500 -0.699 0.000 0.742 118 K HN 0.062 nan 8.250 nan 0.000 0.458 119 V N 2.725 122.572 119.914 -0.112 0.000 2.287 119 V HA -0.278 3.843 4.120 0.001 0.000 0.248 119 V C 2.413 178.493 176.094 -0.023 0.000 1.053 119 V CA 2.330 64.594 62.300 -0.060 0.000 1.027 119 V CB -0.612 31.176 31.823 -0.058 0.000 0.646 119 V HN 0.555 nan 8.190 nan 0.000 0.447 120 D N -0.703 119.698 120.400 0.001 0.000 2.144 120 D HA -0.200 4.441 4.640 0.001 0.000 0.200 120 D C 2.086 178.417 176.300 0.051 0.000 0.978 120 D CA 1.231 55.244 54.000 0.023 0.000 0.833 120 D CB -0.002 40.819 40.800 0.036 0.000 0.961 120 D HN 0.404 nan 8.370 nan 0.000 0.470 121 F N 1.515 121.437 119.950 -0.047 0.000 2.102 121 F HA -0.071 4.457 4.527 0.001 0.000 0.298 121 F C 2.187 177.972 175.800 -0.025 0.000 1.105 121 F CA 1.074 59.057 58.000 -0.028 0.000 1.239 121 F CB -0.482 38.498 39.000 -0.033 0.000 0.991 121 F HN -0.088 nan 8.300 nan 0.000 0.474 122 L N -0.689 120.437 121.223 -0.161 0.000 2.275 122 L HA -0.150 4.190 4.340 0.001 0.000 0.215 122 L C 2.633 179.392 176.870 -0.185 0.000 1.119 122 L CA 1.198 55.900 54.840 -0.231 0.000 0.790 122 L CB -0.815 41.203 42.059 -0.068 0.000 0.919 122 L HN 0.241 nan 8.230 nan 0.000 0.443 123 S N 0.020 115.643 115.700 -0.127 0.000 2.406 123 S HA -0.103 4.368 4.470 0.001 0.000 0.228 123 S C 1.854 176.393 174.600 -0.101 0.000 1.020 123 S CA 1.055 59.203 58.200 -0.085 0.000 0.965 123 S CB 0.104 63.275 63.200 -0.049 0.000 0.798 123 S HN 0.395 nan 8.310 nan 0.000 0.488 124 K N 0.188 120.495 120.400 -0.154 0.000 2.352 124 K HA 0.213 4.533 4.320 0.001 0.000 0.194 124 K C 1.688 178.164 176.600 -0.207 0.000 1.038 124 K CA 0.099 56.302 56.287 -0.140 0.000 1.023 124 K CB -0.094 32.350 32.500 -0.094 0.000 0.840 124 K HN 0.216 nan 8.250 nan 0.000 0.519 125 L N 2.404 123.407 121.223 -0.366 0.000 2.042 125 L HA -0.099 4.241 4.340 0.001 0.000 0.210 125 L C -1.221 175.555 176.870 -0.157 0.000 1.076 125 L CA 1.899 56.514 54.840 -0.375 0.000 0.749 125 L CB -0.795 40.946 42.059 -0.530 0.000 0.893 125 L HN -0.007 nan 8.230 nan 0.000 0.432 126 P HA -0.221 nan 4.420 nan 0.000 0.216 126 P C 1.445 178.787 177.300 0.069 0.000 1.153 126 P CA 1.678 64.849 63.100 0.118 0.000 0.858 126 P CB -0.001 31.782 31.700 0.138 0.000 0.789 127 E N -0.775 119.425 120.200 0.001 0.000 2.072 127 E HA -0.170 4.180 4.350 0.001 0.000 0.191 127 E C 1.858 178.417 176.600 -0.067 0.000 0.985 127 E CA 1.166 57.556 56.400 -0.018 0.000 0.801 127 E CB -0.386 29.298 29.700 -0.028 0.000 0.750 127 E HN 0.145 nan 8.360 nan 0.000 0.452 128 M N 0.278 119.830 119.600 -0.080 0.000 2.086 128 M HA -0.159 4.322 4.480 0.001 0.000 0.261 128 M C 2.396 178.661 176.300 -0.060 0.000 1.067 128 M CA 1.274 56.538 55.300 -0.060 0.000 1.116 128 M CB -0.237 32.355 32.600 -0.014 0.000 1.348 128 M HN 0.188 nan 8.290 nan 0.000 0.407 129 L N -0.004 121.111 121.223 -0.181 0.000 2.083 129 L HA -0.210 4.131 4.340 0.001 0.000 0.209 129 L C 2.581 179.122 176.870 -0.548 0.000 1.083 129 L CA 1.220 55.816 54.840 -0.406 0.000 0.752 129 L CB -0.709 40.846 42.059 -0.841 0.000 0.899 129 L HN 0.329 nan 8.230 nan 0.000 0.433 130 K N 0.443 120.589 120.400 -0.423 0.000 2.103 130 K HA -0.194 4.127 4.320 0.001 0.000 0.207 130 K C 2.166 178.687 176.600 -0.132 0.000 1.048 130 K CA 1.402 57.601 56.287 -0.146 0.000 0.930 130 K CB -0.031 32.518 32.500 0.082 0.000 0.716 130 K HN 0.239 nan 8.250 nan 0.000 0.444 131 M N -0.474 119.009 119.600 -0.195 0.000 2.159 131 M HA -0.144 4.336 4.480 0.001 0.000 0.263 131 M C 1.717 177.800 176.300 -0.361 0.000 1.063 131 M CA 1.557 56.682 55.300 -0.292 0.000 1.110 131 M CB -0.272 32.080 32.600 -0.414 0.000 1.374 131 M HN 0.076 nan 8.290 nan 0.000 0.411 132 F N 0.339 120.164 119.950 -0.208 0.000 2.293 132 F HA -0.110 4.418 4.527 0.001 0.000 0.297 132 F C 2.498 178.168 175.800 -0.217 0.000 1.089 132 F CA 1.301 59.161 58.000 -0.233 0.000 1.377 132 F CB -0.527 38.301 39.000 -0.286 0.000 1.051 132 F HN 0.125 nan 8.300 nan 0.000 0.511 133 E N 0.713 120.889 120.200 -0.039 0.000 2.077 133 E HA -0.190 4.161 4.350 0.001 0.000 0.193 133 E C 1.712 178.303 176.600 -0.014 0.000 0.989 133 E CA 1.863 58.260 56.400 -0.006 0.000 0.800 133 E CB -0.291 29.465 29.700 0.093 0.000 0.746 133 E HN 0.221 nan 8.360 nan 0.000 0.452 134 D N -0.399 119.979 120.400 -0.038 0.000 2.144 134 D HA -0.150 4.491 4.640 0.001 0.000 0.200 134 D C 2.011 178.275 176.300 -0.061 0.000 0.978 134 D CA 1.020 54.992 54.000 -0.047 0.000 0.833 134 D CB -0.277 40.489 40.800 -0.057 0.000 0.961 134 D HN 0.057 nan 8.370 nan 0.000 0.470 135 R N 1.045 121.494 120.500 -0.085 0.000 2.096 135 R HA -0.027 4.313 4.340 0.001 0.000 0.235 135 R C 2.040 178.310 176.300 -0.050 0.000 1.127 135 R CA 0.857 56.911 56.100 -0.077 0.000 0.968 135 R CB -0.749 29.487 30.300 -0.106 0.000 0.861 135 R HN 0.174 nan 8.270 nan 0.000 0.440 136 L N 0.120 121.309 121.223 -0.056 0.000 2.622 136 L HA 0.039 4.380 4.340 0.001 0.000 0.233 136 L C 0.574 177.411 176.870 -0.055 0.000 1.156 136 L CA -0.291 54.517 54.840 -0.054 0.000 0.866 136 L CB -0.403 41.615 42.059 -0.067 0.000 0.980 136 L HN 0.226 nan 8.230 nan 0.000 0.448 137 C N 1.781 121.038 119.300 -0.072 0.000 2.648 137 C HA 0.010 4.471 4.460 0.001 0.000 0.406 137 C C 1.336 176.268 174.990 -0.096 0.000 1.406 137 C CA -0.110 58.809 59.018 -0.164 0.000 1.610 137 C CB -1.474 26.177 27.740 -0.149 0.000 2.451 137 C HN 0.689 nan 8.230 nan 0.000 0.608 138 H N 2.082 121.145 119.070 -0.011 0.000 2.992 138 H HA -0.126 4.431 4.556 0.001 0.000 0.266 138 H C -0.149 175.167 175.328 -0.020 0.000 1.200 138 H CA 1.503 57.542 56.048 -0.014 0.000 1.135 138 H CB -1.553 28.202 29.762 -0.011 0.000 1.282 138 H HN 0.791 nan 8.280 nan 0.000 0.351 139 K N -0.522 119.907 120.400 0.048 0.000 2.422 139 K HA 0.367 4.688 4.320 0.001 0.000 0.251 139 K C 0.839 177.413 176.600 -0.044 0.000 0.933 139 K CA -0.258 56.038 56.287 0.016 0.000 0.798 139 K CB 1.999 34.513 32.500 0.023 0.000 1.238 139 K HN -0.143 nan 8.250 nan 0.000 0.428 140 T N 0.922 115.406 114.554 -0.117 0.000 2.809 140 T HA -0.012 4.338 4.350 0.001 0.000 0.260 140 T C 0.026 174.467 174.700 -0.433 0.000 1.039 140 T CA 1.393 63.290 62.100 -0.338 0.000 1.141 140 T CB -0.087 68.472 68.868 -0.516 0.000 0.869 140 T HN 0.371 nan 8.240 nan 0.000 0.437 141 Y N -1.039 119.311 120.300 0.083 0.000 2.659 141 Y HA 0.499 5.050 4.550 0.001 0.000 0.333 141 Y C 1.114 177.023 175.900 0.015 0.000 1.064 141 Y CA -1.495 56.675 58.100 0.117 0.000 1.141 141 Y CB 0.692 39.178 38.460 0.043 0.000 1.316 141 Y HN -0.207 nan 8.280 nan 0.000 0.509 142 L N 0.344 121.649 121.223 0.136 0.000 2.081 142 L HA -0.241 4.100 4.340 0.001 0.000 0.212 142 L C 1.058 177.948 176.870 0.033 0.000 1.080 142 L CA 1.980 56.822 54.840 0.003 0.000 0.754 142 L CB -0.235 41.796 42.059 -0.047 0.000 0.893 142 L HN 0.627 nan 8.230 nan 0.000 0.433 143 N N -0.682 118.061 118.700 0.070 0.000 2.275 143 N HA 0.250 4.990 4.740 0.001 0.000 0.236 143 N C 0.258 175.831 175.510 0.105 0.000 1.154 143 N CA 0.649 53.737 53.050 0.063 0.000 0.866 143 N CB 0.752 39.265 38.487 0.043 0.000 1.093 143 N HN 0.352 nan 8.380 nan 0.000 0.515 144 G N 0.148 109.023 108.800 0.125 0.000 2.460 144 G HA2 -0.247 3.713 3.960 0.001 0.000 0.207 144 G HA3 -0.247 3.713 3.960 0.001 0.000 0.207 144 G C -0.072 174.919 174.900 0.151 0.000 1.170 144 G CA 0.054 45.225 45.100 0.119 0.000 1.151 144 G HN 0.212 nan 8.290 nan 0.000 0.575 145 D N 1.070 121.537 120.400 0.112 0.000 2.224 145 D HA 0.162 4.802 4.640 0.001 0.000 0.205 145 D C 0.838 177.124 176.300 -0.023 0.000 0.965 145 D CA 1.259 55.257 54.000 -0.003 0.000 0.852 145 D CB -0.114 40.595 40.800 -0.151 0.000 0.947 145 D HN 0.513 nan 8.370 nan 0.000 0.494 146 H N -1.012 118.179 119.070 0.202 0.000 2.472 146 H HA 0.399 4.955 4.556 0.001 0.000 0.338 146 H C -0.092 175.208 175.328 -0.047 0.000 1.133 146 H CA -0.832 55.279 56.048 0.107 0.000 1.216 146 H CB 1.518 31.322 29.762 0.070 0.000 1.497 146 H HN -0.316 nan 8.280 nan 0.000 0.500 147 V N 2.779 122.557 119.914 -0.227 0.000 2.740 147 V HA 0.194 4.314 4.120 0.001 0.000 0.303 147 V C 0.607 176.561 176.094 -0.233 0.000 1.054 147 V CA 0.260 62.222 62.300 -0.563 0.000 1.106 147 V CB 0.770 32.021 31.823 -0.953 0.000 0.957 147 V HN 1.054 nan 8.190 nan 0.000 0.486 148 T N -0.121 114.281 114.554 -0.253 0.000 2.883 148 T HA 0.376 4.726 4.350 0.001 0.000 0.296 148 T C 0.952 175.581 174.700 -0.118 0.000 1.117 148 T CA -0.220 61.823 62.100 -0.096 0.000 1.006 148 T CB 1.465 70.287 68.868 -0.076 0.000 1.191 148 T HN 0.807 nan 8.240 nan 0.000 0.508 149 H N -0.702 118.357 119.070 -0.018 0.000 2.422 149 H HA 0.036 4.593 4.556 0.001 0.000 0.298 149 H C -1.476 173.856 175.328 0.008 0.000 1.098 149 H CA 1.432 57.511 56.048 0.052 0.000 1.315 149 H CB -2.231 27.566 29.762 0.058 0.000 1.382 149 H HN 0.402 nan 8.280 nan 0.000 0.523 150 P HA -0.076 nan 4.420 nan 0.000 0.225 150 P C 1.271 178.474 177.300 -0.162 0.000 1.148 150 P CA 1.369 64.301 63.100 -0.280 0.000 0.779 150 P CB 0.073 31.595 31.700 -0.296 0.000 0.780 151 D N -1.261 119.006 120.400 -0.221 0.000 2.117 151 D HA -0.115 4.526 4.640 0.001 0.000 0.197 151 D C 1.552 177.749 176.300 -0.172 0.000 0.987 151 D CA 1.249 55.151 54.000 -0.163 0.000 0.829 151 D CB -0.493 40.044 40.800 -0.439 0.000 0.961 151 D HN 0.198 nan 8.370 nan 0.000 0.460 152 F N 0.560 120.527 119.950 0.028 0.000 2.325 152 F HA 0.055 4.583 4.527 0.001 0.000 0.299 152 F C 2.514 178.372 175.800 0.097 0.000 1.090 152 F CA 0.501 58.530 58.000 0.048 0.000 1.392 152 F CB -0.535 38.442 39.000 -0.038 0.000 1.053 152 F HN -0.116 nan 8.300 nan 0.000 0.521 153 M N -0.859 118.837 119.600 0.160 0.000 2.132 153 M HA -0.148 4.332 4.480 0.001 0.000 0.263 153 M C 2.227 178.536 176.300 0.015 0.000 1.065 153 M CA 1.289 56.633 55.300 0.074 0.000 1.122 153 M CB -0.543 32.062 32.600 0.009 0.000 1.365 153 M HN 0.203 nan 8.290 nan 0.000 0.411 154 L N -0.371 120.831 121.223 -0.036 0.000 2.056 154 L HA -0.185 4.155 4.340 0.001 0.000 0.207 154 L C 2.360 179.259 176.870 0.049 0.000 1.078 154 L CA 1.849 56.600 54.840 -0.148 0.000 0.749 154 L CB -0.975 40.881 42.059 -0.338 0.000 0.901 154 L HN 0.248 nan 8.230 nan 0.000 0.433 155 Y N 0.507 120.885 120.300 0.131 0.000 2.128 155 Y HA -0.326 4.225 4.550 0.001 0.000 0.284 155 Y C 2.411 178.378 175.900 0.111 0.000 1.154 155 Y CA 2.255 60.440 58.100 0.143 0.000 1.149 155 Y CB -0.512 38.017 38.460 0.115 0.000 0.976 155 Y HN 0.522 nan 8.280 nan 0.000 0.505 156 D N -0.282 120.216 120.400 0.164 0.000 2.097 156 D HA -0.209 4.432 4.640 0.001 0.000 0.195 156 D C 2.196 178.498 176.300 0.003 0.000 0.989 156 D CA 1.670 55.727 54.000 0.095 0.000 0.827 156 D CB -0.413 40.473 40.800 0.144 0.000 0.966 156 D HN 0.421 nan 8.370 nan 0.000 0.456 157 A N 0.119 122.927 122.820 -0.020 0.000 1.902 157 A HA -0.098 4.222 4.320 0.001 0.000 0.217 157 A C 2.434 180.004 177.584 -0.024 0.000 1.181 157 A CA 1.255 53.277 52.037 -0.026 0.000 0.623 157 A CB -0.870 18.080 19.000 -0.084 0.000 0.818 157 A HN 0.388 nan 8.150 nan 0.000 0.443 158 L N -0.659 120.511 121.223 -0.088 0.000 2.046 158 L HA -0.198 4.143 4.340 0.001 0.000 0.208 158 L C 2.435 179.253 176.870 -0.087 0.000 1.077 158 L CA 1.784 56.571 54.840 -0.088 0.000 0.747 158 L CB -0.718 41.277 42.059 -0.107 0.000 0.896 158 L HN 0.488 nan 8.230 nan 0.000 0.432 159 D N 0.055 120.351 120.400 -0.173 0.000 2.104 159 D HA -0.175 4.465 4.640 0.001 0.000 0.194 159 D C 2.075 178.461 176.300 0.144 0.000 0.994 159 D CA 1.392 55.337 54.000 -0.091 0.000 0.830 159 D CB 0.101 40.844 40.800 -0.095 0.000 0.959 159 D HN 0.018 nan 8.370 nan 0.000 0.452 160 V N 0.422 120.449 119.914 0.188 0.000 2.307 160 V HA -0.214 3.906 4.120 0.001 0.000 0.245 160 V C 2.720 179.043 176.094 0.381 0.000 1.045 160 V CA 1.727 64.223 62.300 0.326 0.000 1.024 160 V CB -0.630 31.314 31.823 0.202 0.000 0.651 160 V HN 0.393 nan 8.190 nan 0.000 0.449 161 V N -1.713 118.344 119.914 0.239 0.000 2.626 161 V HA -0.153 3.967 4.120 0.001 0.000 0.252 161 V C 2.166 178.384 176.094 0.207 0.000 1.067 161 V CA 1.559 64.001 62.300 0.238 0.000 1.081 161 V CB -0.959 30.981 31.823 0.196 0.000 0.686 161 V HN 0.463 nan 8.190 nan 0.000 0.468 162 L N -1.523 119.781 121.223 0.135 0.000 2.131 162 L HA -0.114 4.227 4.340 0.001 0.000 0.210 162 L C 2.657 179.578 176.870 0.085 0.000 1.092 162 L CA 1.780 56.648 54.840 0.046 0.000 0.759 162 L CB -0.671 41.340 42.059 -0.080 0.000 0.903 162 L HN 0.302 nan 8.230 nan 0.000 0.435 163 Y N -1.056 119.406 120.300 0.269 0.000 2.314 163 Y HA -0.182 4.368 4.550 0.001 0.000 0.293 163 Y C 2.529 178.703 175.900 0.457 0.000 1.129 163 Y CA 1.208 59.527 58.100 0.366 0.000 1.201 163 Y CB -0.114 38.620 38.460 0.458 0.000 0.999 163 Y HN 0.112 nan 8.280 nan 0.000 0.541 164 M N -0.815 119.112 119.600 0.545 0.000 2.334 164 M HA -0.038 4.443 4.480 0.001 0.000 0.266 164 M C -0.448 175.978 176.300 0.210 0.000 1.082 164 M CA 1.490 56.955 55.300 0.275 0.000 1.141 164 M CB 0.556 33.095 32.600 -0.101 0.000 1.380 164 M HN -0.002 nan 8.290 nan 0.000 0.440 165 D N -0.473 120.035 120.400 0.181 0.000 2.381 165 D HA 0.279 4.920 4.640 0.001 0.000 0.245 165 D C -2.358 174.000 176.300 0.096 0.000 1.297 165 D CA -1.763 52.308 54.000 0.119 0.000 0.931 165 D CB 1.225 42.077 40.800 0.086 0.000 1.334 165 D HN -0.057 nan 8.370 nan 0.000 0.535 166 P HA -0.064 nan 4.420 nan 0.000 0.222 166 P C 1.199 178.517 177.300 0.030 0.000 1.142 166 P CA 1.170 64.296 63.100 0.042 0.000 0.788 166 P CB 0.149 31.872 31.700 0.038 0.000 0.767 167 M N -2.130 117.492 119.600 0.037 0.000 2.441 167 M HA 0.039 4.519 4.480 0.001 0.000 0.244 167 M C 1.823 178.148 176.300 0.042 0.000 1.122 167 M CA 0.285 55.601 55.300 0.025 0.000 1.041 167 M CB -0.497 32.111 32.600 0.013 0.000 1.438 167 M HN 0.108 nan 8.290 nan 0.000 0.484 168 C N 0.081 119.421 119.300 0.067 0.000 2.409 168 C HA -0.059 4.402 4.460 0.001 0.000 0.288 168 C C 1.847 176.959 174.990 0.203 0.000 1.395 168 C CA 0.337 59.420 59.018 0.109 0.000 1.792 168 C CB -1.453 26.343 27.740 0.093 0.000 1.847 168 C HN 0.581 nan 8.230 nan 0.000 0.534 169 L N 0.492 121.814 121.223 0.164 0.000 2.640 169 L HA 0.158 4.498 4.340 0.001 0.000 0.230 169 L C 1.740 178.696 176.870 0.144 0.000 1.123 169 L CA 0.151 55.141 54.840 0.250 0.000 0.900 169 L CB -0.480 41.675 42.059 0.161 0.000 1.146 169 L HN 0.181 nan 8.230 nan 0.000 0.484 170 D N 1.816 122.238 120.400 0.036 0.000 2.133 170 D HA -0.185 4.455 4.640 0.001 0.000 0.195 170 D C 1.968 178.191 176.300 -0.128 0.000 0.997 170 D CA 1.599 55.578 54.000 -0.035 0.000 0.840 170 D CB 0.197 40.968 40.800 -0.048 0.000 0.947 170 D HN 0.310 nan 8.370 nan 0.000 0.452 171 A N -0.525 122.106 122.820 -0.315 0.000 2.302 171 A HA 0.117 4.438 4.320 0.001 0.000 0.219 171 A C -0.061 177.066 177.584 -0.761 0.000 1.243 171 A CA -0.130 51.572 52.037 -0.559 0.000 0.856 171 A CB -0.400 18.166 19.000 -0.725 0.000 0.893 171 A HN 0.032 nan 8.150 nan 0.000 0.491 172 F N 0.042 119.989 119.950 -0.004 0.000 2.550 172 F HA 0.302 4.830 4.527 0.001 0.000 0.348 172 F C -1.608 174.197 175.800 0.009 0.000 1.219 172 F CA -2.492 55.508 58.000 0.000 0.000 1.203 172 F CB 1.190 40.193 39.000 0.005 0.000 1.436 172 F HN 0.044 nan 8.300 nan 0.000 0.541 173 P HA -0.233 nan 4.420 nan 0.000 0.216 173 P C 1.238 178.596 177.300 0.097 0.000 1.150 173 P CA 1.549 64.697 63.100 0.079 0.000 0.843 173 P CB 0.539 32.259 31.700 0.033 0.000 0.787 174 K N -0.058 120.404 120.400 0.104 0.000 2.057 174 K HA -0.017 4.304 4.320 0.001 0.000 0.206 174 K C 2.359 179.040 176.600 0.134 0.000 1.050 174 K CA 1.020 57.360 56.287 0.089 0.000 0.935 174 K CB -1.203 31.327 32.500 0.050 0.000 0.715 174 K HN 0.160 nan 8.250 nan 0.000 0.439 175 L N -0.049 121.260 121.223 0.142 0.000 2.093 175 L HA -0.153 4.187 4.340 0.001 0.000 0.208 175 L C 2.077 179.074 176.870 0.212 0.000 1.085 175 L CA 0.740 55.673 54.840 0.155 0.000 0.755 175 L CB -0.403 41.700 42.059 0.074 0.000 0.904 175 L HN -0.032 nan 8.230 nan 0.000 0.435 176 V N -0.897 119.116 119.914 0.165 0.000 2.358 176 V HA -0.329 3.792 4.120 0.001 0.000 0.246 176 V C 2.623 178.794 176.094 0.129 0.000 1.047 176 V CA 1.801 64.180 62.300 0.132 0.000 1.035 176 V CB -0.316 31.567 31.823 0.099 0.000 0.658 176 V HN 0.650 nan 8.190 nan 0.000 0.452 177 C N -0.171 119.205 119.300 0.126 0.000 2.429 177 C HA -0.203 4.258 4.460 0.001 0.000 0.277 177 C C 2.614 177.675 174.990 0.117 0.000 1.262 177 C CA 1.206 60.285 59.018 0.102 0.000 1.733 177 C CB -1.140 26.647 27.740 0.079 0.000 2.010 177 C HN 0.649 nan 8.230 nan 0.000 0.483 178 F N 2.021 121.983 119.950 0.021 0.000 2.095 178 F HA -0.128 4.400 4.527 0.001 0.000 0.298 178 F C 2.377 178.229 175.800 0.086 0.000 1.104 178 F CA 2.483 60.496 58.000 0.021 0.000 1.232 178 F CB -0.689 38.317 39.000 0.011 0.000 0.987 178 F HN 0.217 nan 8.300 nan 0.000 0.475 179 K N 0.394 120.841 120.400 0.077 0.000 2.097 179 K HA -0.199 4.122 4.320 0.001 0.000 0.206 179 K C 2.070 178.717 176.600 0.078 0.000 1.049 179 K CA 1.655 57.986 56.287 0.073 0.000 0.933 179 K CB -0.100 32.484 32.500 0.141 0.000 0.717 179 K HN 0.291 nan 8.250 nan 0.000 0.442 180 K N 0.006 120.448 120.400 0.070 0.000 2.097 180 K HA -0.143 4.178 4.320 0.001 0.000 0.205 180 K C 2.274 178.890 176.600 0.026 0.000 1.050 180 K CA 1.213 57.572 56.287 0.119 0.000 0.938 180 K CB -0.105 32.476 32.500 0.135 0.000 0.718 180 K HN 0.101 nan 8.250 nan 0.000 0.442 181 R N 1.028 121.495 120.500 -0.054 0.000 2.096 181 R HA -0.101 4.240 4.340 0.001 0.000 0.235 181 R C 2.092 178.325 176.300 -0.112 0.000 1.127 181 R CA 1.119 57.166 56.100 -0.088 0.000 0.968 181 R CB -0.025 30.197 30.300 -0.129 0.000 0.861 181 R HN 0.066 nan 8.270 nan 0.000 0.440 182 I N 1.397 121.822 120.570 -0.242 0.000 2.252 182 I HA -0.212 3.959 4.170 0.001 0.000 0.245 182 I C 1.772 177.756 176.117 -0.223 0.000 1.102 182 I CA 1.581 62.709 61.300 -0.288 0.000 1.385 182 I CB -1.075 36.617 38.000 -0.513 0.000 1.064 182 I HN 0.310 nan 8.210 nan 0.000 0.414 183 E N 0.900 121.002 120.200 -0.162 0.000 2.268 183 E HA -0.099 4.252 4.350 0.001 0.000 0.195 183 E C 2.108 178.622 176.600 -0.143 0.000 0.995 183 E CA 0.993 57.316 56.400 -0.128 0.000 0.836 183 E CB -0.063 29.666 29.700 0.050 0.000 0.763 183 E HN 0.461 nan 8.360 nan 0.000 0.491 184 A N 1.102 123.857 122.820 -0.108 0.000 2.123 184 A HA 0.044 4.365 4.320 0.001 0.000 0.214 184 A C 1.135 178.692 177.584 -0.046 0.000 1.152 184 A CA -0.082 51.899 52.037 -0.093 0.000 0.728 184 A CB -0.213 18.751 19.000 -0.060 0.000 0.814 184 A HN 0.076 nan 8.150 nan 0.000 0.464 185 I N 0.888 121.446 120.570 -0.019 0.000 2.662 185 I HA 0.001 4.171 4.170 0.001 0.000 0.285 185 I C -1.434 174.690 176.117 0.011 0.000 1.161 185 I CA -1.257 60.066 61.300 0.040 0.000 1.415 185 I CB 0.858 38.925 38.000 0.111 0.000 1.385 185 I HN 0.085 nan 8.210 nan 0.000 0.552 186 P HA -0.258 nan 4.420 nan 0.000 0.217 186 P C 1.118 178.415 177.300 -0.006 0.000 1.162 186 P CA 1.584 64.679 63.100 -0.007 0.000 0.901 186 P CB 0.141 31.837 31.700 -0.006 0.000 0.793 187 Q N -1.455 118.345 119.800 -0.000 0.000 2.170 187 Q HA -0.106 4.235 4.340 0.001 0.000 0.203 187 Q C 2.006 178.015 176.000 0.016 0.000 0.976 187 Q CA 1.160 56.959 55.803 -0.006 0.000 0.858 187 Q CB -0.727 27.982 28.738 -0.048 0.000 0.907 187 Q HN 0.262 nan 8.270 nan 0.000 0.433 188 I N 0.596 121.173 120.570 0.012 0.000 2.333 188 I HA -0.166 4.004 4.170 0.001 0.000 0.246 188 I C 1.840 177.947 176.117 -0.017 0.000 1.106 188 I CA 1.163 62.461 61.300 -0.003 0.000 1.411 188 I CB -1.090 36.873 38.000 -0.060 0.000 1.082 188 I HN 0.245 nan 8.210 nan 0.000 0.420 189 D N 1.446 121.817 120.400 -0.049 0.000 2.104 189 D HA -0.266 4.375 4.640 0.001 0.000 0.194 189 D C 2.211 178.481 176.300 -0.051 0.000 0.994 189 D CA 1.645 55.597 54.000 -0.080 0.000 0.830 189 D CB -0.024 40.724 40.800 -0.087 0.000 0.959 189 D HN 0.208 nan 8.370 nan 0.000 0.452 190 K N -1.339 119.056 120.400 -0.009 0.000 2.057 190 K HA -0.232 4.089 4.320 0.001 0.000 0.207 190 K C 2.343 178.973 176.600 0.050 0.000 1.049 190 K CA 1.123 57.419 56.287 0.015 0.000 0.931 190 K CB -0.465 32.052 32.500 0.028 0.000 0.714 190 K HN 0.204 nan 8.250 nan 0.000 0.440 191 Y N 1.631 121.895 120.300 -0.059 0.000 2.145 191 Y HA -0.164 4.386 4.550 0.001 0.000 0.286 191 Y C 1.729 177.578 175.900 -0.086 0.000 1.145 191 Y CA 1.529 59.605 58.100 -0.040 0.000 1.148 191 Y CB -0.334 38.101 38.460 -0.041 0.000 0.981 191 Y HN 0.014 nan 8.280 nan 0.000 0.507 192 L N 0.027 121.074 121.223 -0.293 0.000 2.265 192 L HA -0.212 4.129 4.340 0.001 0.000 0.215 192 L C 1.751 178.406 176.870 -0.358 0.000 1.117 192 L CA 1.577 56.024 54.840 -0.655 0.000 0.782 192 L CB -0.414 41.359 42.059 -0.476 0.000 0.914 192 L HN 0.187 nan 8.230 nan 0.000 0.441 193 K N -0.665 119.640 120.400 -0.159 0.000 2.358 193 K HA 0.094 4.415 4.320 0.001 0.000 0.197 193 K C 0.849 177.438 176.600 -0.018 0.000 1.025 193 K CA -0.114 56.142 56.287 -0.052 0.000 1.104 193 K CB 0.527 33.007 32.500 -0.033 0.000 0.855 193 K HN 0.259 nan 8.250 nan 0.000 0.531 194 S N -0.198 115.477 115.700 -0.042 0.000 2.707 194 S HA 0.101 4.571 4.470 0.001 0.000 0.276 194 S C 1.210 175.817 174.600 0.012 0.000 1.179 194 S CA -0.499 57.698 58.200 -0.005 0.000 0.992 194 S CB 1.570 64.783 63.200 0.021 0.000 1.030 194 S HN 0.126 nan 8.310 nan 0.000 0.554 195 S N -0.216 115.497 115.700 0.022 0.000 2.561 195 S HA 0.087 4.558 4.470 0.001 0.000 0.225 195 S C 1.083 175.698 174.600 0.026 0.000 0.977 195 S CA 0.037 58.254 58.200 0.027 0.000 0.926 195 S CB -0.497 62.716 63.200 0.022 0.000 0.769 195 S HN 0.732 nan 8.310 nan 0.000 0.533 196 K N -0.030 120.387 120.400 0.030 0.000 2.400 196 K HA 0.132 4.452 4.320 0.001 0.000 0.194 196 K C -0.062 176.556 176.600 0.030 0.000 1.033 196 K CA -0.129 56.201 56.287 0.071 0.000 1.021 196 K CB -0.012 32.594 32.500 0.177 0.000 0.808 196 K HN 0.489 nan 8.250 nan 0.000 0.505 197 Y N 2.091 122.201 120.300 -0.317 0.000 2.442 197 Y HA 0.090 4.640 4.550 0.001 0.000 0.330 197 Y C -0.142 175.697 175.900 -0.101 0.000 1.129 197 Y CA -0.709 57.132 58.100 -0.431 0.000 1.365 197 Y CB 0.227 38.374 38.460 -0.522 0.000 1.233 197 Y HN -0.084 nan 8.280 nan 0.000 0.529 198 I N 7.725 128.010 120.570 -0.475 0.000 2.347 198 I HA 0.276 4.446 4.170 0.001 0.000 0.283 198 I C 0.806 176.483 176.117 -0.733 0.000 1.058 198 I CA -0.240 60.813 61.300 -0.411 0.000 1.202 198 I CB 0.988 38.926 38.000 -0.103 0.000 1.386 198 I HN 0.864 nan 8.210 nan 0.000 0.475 199 A N 7.315 129.642 122.820 -0.822 0.000 2.119 199 A HA 0.029 4.350 4.320 0.001 0.000 0.216 199 A C 0.454 178.048 177.584 0.017 0.000 1.152 199 A CA 0.628 52.374 52.037 -0.486 0.000 0.708 199 A CB 0.308 19.213 19.000 -0.158 0.000 0.805 199 A HN 0.768 nan 8.150 nan 0.000 0.460 200 W N -0.325 120.828 121.300 -0.244 0.000 3.275 200 W HA 0.335 4.996 4.660 0.001 0.000 0.306 200 W C -3.265 173.121 176.519 -0.222 0.000 1.259 200 W CA -1.480 55.720 57.345 -0.242 0.000 1.194 200 W CB 1.262 30.597 29.460 -0.209 0.000 1.375 200 W HN -0.135 nan 8.180 nan 0.000 0.564 201 P HA 0.165 nan 4.420 nan 0.000 0.277 201 P C 0.566 177.120 177.300 -1.244 0.000 1.271 201 P CA -0.046 62.077 63.100 -1.628 0.000 0.795 201 P CB 1.658 32.647 31.700 -1.185 0.000 1.101 202 L N -1.715 118.617 121.223 -1.485 0.000 2.253 202 L HA 0.049 4.389 4.340 0.001 0.000 0.205 202 L C 1.562 178.064 176.870 -0.615 0.000 1.078 202 L CA 0.869 55.179 54.840 -0.884 0.000 0.805 202 L CB -0.482 41.028 42.059 -0.915 0.000 0.963 202 L HN 0.345 nan 8.230 nan 0.000 0.459 203 Q N -0.277 119.081 119.800 -0.736 0.000 3.105 203 Q HA 0.402 4.743 4.340 0.001 0.000 0.280 203 Q C -0.109 175.517 176.000 -0.623 0.000 1.042 203 Q CA -0.473 55.014 55.803 -0.526 0.000 0.857 203 Q CB 0.412 28.777 28.738 -0.622 0.000 1.468 203 Q HN 0.080 nan 8.270 nan 0.000 0.494 204 G N -0.112 108.450 108.800 -0.396 0.000 2.491 204 G HA2 0.014 3.974 3.960 0.001 0.000 0.242 204 G HA3 0.014 3.974 3.960 0.001 0.000 0.242 204 G C 0.394 175.026 174.900 -0.447 0.000 1.266 204 G CA -0.385 44.418 45.100 -0.494 0.000 0.844 204 G HN 0.536 nan 8.290 nan 0.000 0.571 205 W N 0.188 121.328 121.300 -0.266 0.000 2.331 205 W HA -0.166 4.494 4.660 0.001 0.000 0.291 205 W C 2.402 178.826 176.519 -0.159 0.000 1.214 205 W CA 1.379 58.599 57.345 -0.207 0.000 1.228 205 W CB -0.224 29.134 29.460 -0.170 0.000 1.135 205 W HN 0.713 nan 8.180 nan 0.000 0.537 206 Q N 0.503 120.365 119.800 0.103 0.000 2.444 206 Q HA 0.154 4.495 4.340 0.001 0.000 0.206 206 Q C 0.840 176.840 176.000 -0.001 0.000 0.948 206 Q CA 0.666 56.510 55.803 0.068 0.000 0.946 206 Q CB -0.911 27.885 28.738 0.096 0.000 1.027 206 Q HN 0.008 nan 8.270 nan 0.000 0.513 207 A N 1.209 123.917 122.820 -0.188 0.000 2.483 207 A HA 0.213 4.533 4.320 0.001 0.000 0.238 207 A C 0.964 178.364 177.584 -0.307 0.000 1.070 207 A CA 0.272 52.021 52.037 -0.480 0.000 0.770 207 A CB 0.371 18.775 19.000 -0.992 0.000 1.008 207 A HN 0.295 nan 8.150 nan 0.000 0.497 208 T N 0.980 115.372 114.554 -0.271 0.000 2.812 208 T HA 0.014 4.365 4.350 0.001 0.000 0.264 208 T C 0.262 174.794 174.700 -0.281 0.000 1.042 208 T CA 1.517 63.520 62.100 -0.163 0.000 1.140 208 T CB -0.251 68.594 68.868 -0.039 0.000 0.870 208 T HN 0.511 nan 8.240 nan 0.000 0.445 209 F N 0.625 120.148 119.950 -0.712 0.000 2.458 209 F HA 0.561 5.089 4.527 0.001 0.000 0.336 209 F C 0.942 176.405 175.800 -0.562 0.000 1.114 209 F CA -0.684 56.840 58.000 -0.793 0.000 0.987 209 F CB 1.126 39.189 39.000 -1.561 0.000 1.130 209 F HN 0.291 nan 8.300 nan 0.000 0.458 210 G N 3.281 111.221 108.800 -1.432 0.000 2.153 210 G HA2 -0.141 3.820 3.960 0.001 0.000 0.252 210 G HA3 -0.141 3.820 3.960 0.001 0.000 0.252 210 G C 0.297 174.586 174.900 -1.018 0.000 0.994 210 G CA 0.182 44.425 45.100 -1.428 0.000 0.698 210 G HN 1.304 nan 8.290 nan 0.000 0.521 211 G N -1.430 107.062 108.800 -0.513 0.000 2.828 211 G HA2 0.931 4.892 3.960 0.001 0.000 0.244 211 G HA3 0.931 4.892 3.960 0.001 0.000 0.244 211 G C 0.898 175.825 174.900 0.045 0.000 1.365 211 G CA 0.669 45.569 45.100 -0.332 0.000 1.041 211 G HN 2.005 nan 8.290 nan 0.000 0.560 212 G N -1.204 107.652 108.800 0.094 0.000 2.828 212 G HA2 -0.170 3.790 3.960 0.001 0.000 0.463 212 G HA3 -0.170 3.790 3.960 0.001 0.000 0.463 212 G C 0.229 175.296 174.900 0.277 0.000 1.394 212 G CA 0.367 45.579 45.100 0.187 0.000 0.862 212 G HN 0.534 nan 8.290 nan 0.000 0.540 213 D N 0.051 120.502 120.400 0.086 0.000 2.305 213 D HA 0.088 4.728 4.640 0.001 0.000 0.206 213 D C 0.826 176.846 176.300 -0.466 0.000 0.974 213 D CA 1.380 55.290 54.000 -0.151 0.000 0.871 213 D CB 0.131 40.682 40.800 -0.414 0.000 0.947 213 D HN 0.520 nan 8.370 nan 0.000 0.516 214 H N -0.921 118.117 119.070 -0.052 0.000 2.985 214 H HA 0.358 4.914 4.556 0.001 0.000 0.360 214 H C -2.478 172.126 175.328 -1.207 0.000 1.221 214 H CA -1.850 53.893 56.048 -0.508 0.000 1.121 214 H CB 1.267 30.864 29.762 -0.276 0.000 1.854 214 H HN -0.253 nan 8.280 nan 0.000 0.551 215 P HA 0.102 nan 4.420 nan 0.000 0.269 215 P C -2.234 174.639 177.300 -0.712 0.000 1.209 215 P CA -0.793 61.246 63.100 -1.768 0.000 0.776 215 P CB 0.064 31.089 31.700 -1.125 0.000 0.876 216 P HA 0.155 nan 4.420 nan 0.000 0.275 216 P C -0.455 176.785 177.300 -0.100 0.000 1.270 216 P CA -0.178 62.822 63.100 -0.168 0.000 0.791 216 P CB 0.437 32.113 31.700 -0.039 0.000 1.089 217 K N 0.140 120.520 120.400 -0.033 0.000 2.098 217 K HA 0.262 4.583 4.320 0.001 0.000 0.261 217 K C 0.959 177.575 176.600 0.027 0.000 0.987 217 K CA -0.092 56.188 56.287 -0.011 0.000 0.916 217 K CB 0.723 33.217 32.500 -0.009 0.000 1.039 217 K HN 0.617 nan 8.250 nan 0.000 0.455 218 S N 0.756 116.471 115.700 0.025 0.000 1.706 218 S HA -0.256 4.214 4.470 0.001 0.000 0.229 218 S C 0.975 175.613 174.600 0.065 0.000 0.861 218 S CA 2.053 60.276 58.200 0.038 0.000 1.488 218 S CB -1.251 61.973 63.200 0.040 0.000 1.943 218 S HN 0.787 nan 8.310 nan 0.000 0.533 219 D N 3.133 123.595 120.400 0.105 0.000 2.265 219 D HA 0.037 4.677 4.640 0.001 0.000 0.208 219 D C -1.693 174.722 176.300 0.191 0.000 0.977 219 D CA 1.199 55.301 54.000 0.169 0.000 0.871 219 D CB -1.209 39.742 40.800 0.253 0.000 0.925 219 D HN 0.601 nan 8.370 nan 0.000 0.485 220 P HA -0.010 nan 4.420 nan 0.000 0.261 220 P C -0.425 176.845 177.300 -0.050 0.000 1.203 220 P CA 0.575 63.765 63.100 0.150 0.000 0.767 220 P CB 0.431 32.221 31.700 0.150 0.000 0.785 221 Q N 3.561 123.201 119.800 -0.266 0.000 2.891 221 Q HA 0.333 4.674 4.340 0.001 0.000 0.242 221 Q C -1.339 174.504 176.000 -0.262 0.000 0.959 221 Q CA -0.202 55.489 55.803 -0.187 0.000 0.707 221 Q CB 0.685 29.364 28.738 -0.099 0.000 1.283 221 Q HN 0.327 nan 8.270 nan 0.000 0.480 222 Q N 3.109 122.825 119.800 -0.139 0.000 3.198 222 Q HA 0.087 4.428 4.340 0.001 0.000 0.182 222 Q C -1.752 174.310 176.000 0.104 0.000 0.926 222 Q CA -0.086 55.687 55.803 -0.050 0.000 1.287 222 Q CB 0.172 28.795 28.738 -0.192 0.000 1.640 222 Q HN 0.983 nan 8.270 nan 0.000 0.626 223 H N 1.253 120.296 119.070 -0.045 0.000 3.424 223 H HA 0.522 5.079 4.556 0.001 0.000 0.249 223 H C 0.180 175.578 175.328 0.117 0.000 1.664 223 H CA 0.493 56.550 56.048 0.015 0.000 1.629 223 H CB 0.419 30.160 29.762 -0.035 0.000 1.444 223 H HN 0.936 nan 8.280 nan 0.000 0.927 224 H N -1.220 117.723 119.070 -0.212 0.000 3.211 224 H HA -0.142 4.414 4.556 0.001 0.000 0.240 224 H C -0.159 175.110 175.328 -0.097 0.000 1.148 224 H CA 0.534 56.446 56.048 -0.226 0.000 1.160 224 H CB -1.325 28.216 29.762 -0.370 0.000 1.232 224 H HN 0.525 nan 8.280 nan 0.000 0.321 225 L N -1.824 119.455 121.223 0.092 0.000 2.319 225 L HA 0.853 5.193 4.340 0.001 0.000 0.267 225 L C 0.744 177.664 176.870 0.084 0.000 1.011 225 L CA -0.580 54.264 54.840 0.006 0.000 0.818 225 L CB 1.704 43.820 42.059 0.096 0.000 1.316 225 L HN -0.015 nan 8.230 nan 0.000 0.432 226 G N -0.067 108.770 108.800 0.062 0.000 2.594 226 G HA2 0.406 4.366 3.960 0.001 0.000 0.243 226 G HA3 0.406 4.366 3.960 0.001 0.000 0.243 226 G C 0.607 175.638 174.900 0.217 0.000 1.229 226 G CA 0.037 45.220 45.100 0.138 0.000 0.843 226 G HN 1.046 nan 8.290 nan 0.000 0.578 227 G N 0.679 109.566 108.800 0.145 0.000 2.609 227 G HA2 0.382 4.342 3.960 0.001 0.000 0.167 227 G HA3 0.382 4.342 3.960 0.001 0.000 0.167 227 G C 1.335 176.314 174.900 0.131 0.000 1.668 227 G CA 1.500 46.675 45.100 0.125 0.000 0.886 227 G HN 2.075 nan 8.290 nan 0.000 0.378 228 A N -1.369 121.502 122.820 0.085 0.000 2.560 228 A HA -0.161 4.159 4.320 0.001 0.000 0.299 228 A C 1.721 179.359 177.584 0.090 0.000 1.484 228 A CA 1.525 53.608 52.037 0.076 0.000 0.749 228 A CB -1.407 17.634 19.000 0.069 0.000 1.072 228 A HN 0.457 nan 8.150 nan 0.000 0.426 229 K N -0.296 120.157 120.400 0.087 0.000 2.293 229 K HA -0.234 4.086 4.320 0.001 0.000 0.204 229 K C 1.821 178.574 176.600 0.254 0.000 1.045 229 K CA 1.812 58.165 56.287 0.110 0.000 0.933 229 K CB -0.068 32.432 32.500 0.000 0.000 0.736 229 K HN 0.964 nan 8.250 nan 0.000 0.463 230 Q N -0.820 119.168 119.800 0.313 0.000 1.822 230 Q HA -0.060 4.281 4.340 0.001 0.000 0.251 230 Q C 1.196 177.292 176.000 0.160 0.000 0.969 230 Q CA 1.960 57.952 55.803 0.314 0.000 0.875 230 Q CB 0.202 29.146 28.738 0.343 0.000 0.917 230 Q HN 0.195 nan 8.270 nan 0.000 0.428 231 A N -1.681 121.202 122.820 0.105 0.000 3.089 231 A HA 0.376 4.697 4.320 0.001 0.000 0.137 231 A C 0.309 177.910 177.584 0.029 0.000 1.386 231 A CA 0.574 52.638 52.037 0.046 0.000 1.843 231 A CB -0.592 18.461 19.000 0.089 0.000 1.765 231 A HN 0.972 nan 8.150 nan 0.000 0.779 232 G N 0.016 108.848 108.800 0.053 0.000 3.284 232 G HA2 0.199 4.160 3.960 0.001 0.000 0.665 232 G HA3 0.199 4.160 3.960 0.001 0.000 0.665 232 G C -0.390 174.528 174.900 0.030 0.000 0.894 232 G CA 0.632 45.756 45.100 0.040 0.000 0.838 232 G HN 0.855 nan 8.290 nan 0.000 0.501 233 D N 0.403 120.819 120.400 0.027 0.000 2.174 233 D HA 0.143 4.783 4.640 0.001 0.000 0.077 233 D C 0.718 177.018 176.300 0.001 0.000 1.426 233 D CA 0.890 54.901 54.000 0.019 0.000 1.224 233 D CB 0.326 41.144 40.800 0.030 0.000 2.672 233 D HN 0.647 nan 8.370 nan 0.000 0.195 234 V N 0.000 119.908 119.914 -0.010 0.000 2.409 234 V HA 0.000 4.121 4.120 0.001 0.000 0.244 234 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 234 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 234 V HN 0.000 nan 8.190 nan 0.000 0.556