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 2d97_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIQPGTGXNN GYFYSYWNDG HGGVTYTNGP GGQFSVNWSN SGNFVGGKGW DATA SEQUENCE QPGTKNKVIN FSGSYNPNGN SXLSVYGWSR NPLIEYYIVE NFGTYNPSTG DATA SEQUENCE ATKLGEVTSD GSVYDIYRTQ RVNQPSIIGT ATFXQYWSVR RNHRSSGSVN DATA SEQUENCE TANHFNAWAQ QGLTLGTMDY QIVAVEGXFS SGSASITVS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 2 T CB 0.000 68.847 68.868 -0.036 0.000 0.612 3 I N -0.272 120.319 120.570 0.035 0.000 3.023 3 I HA 0.800 4.891 4.170 -0.131 0.000 0.312 3 I C -0.412 175.809 176.117 0.173 0.000 1.056 3 I CA -1.237 60.107 61.300 0.074 0.000 1.033 3 I CB 1.462 39.482 38.000 0.034 0.000 1.233 3 I HN 0.265 nan 8.210 nan 0.000 0.462 4 Q N 1.120 121.019 119.800 0.165 0.000 2.180 4 Q HA 0.521 4.783 4.340 -0.131 0.000 0.241 4 Q C -2.439 173.653 176.000 0.153 0.000 0.970 4 Q CA -1.728 54.177 55.803 0.170 0.000 0.919 4 Q CB 0.412 29.180 28.738 0.050 0.000 1.222 4 Q HN 0.437 nan 8.270 nan 0.000 0.482 5 P HA 0.199 nan 4.420 nan 0.000 0.266 5 P C -0.321 176.903 177.300 -0.126 0.000 1.193 5 P CA 0.650 63.471 63.100 -0.465 0.000 0.770 5 P CB 0.353 31.699 31.700 -0.589 0.000 0.836 6 G N 0.208 108.965 108.800 -0.071 0.000 2.359 6 G HA2 0.438 4.320 3.960 -0.131 0.000 0.293 6 G HA3 0.438 4.320 3.960 -0.131 0.000 0.293 6 G C -1.279 173.580 174.900 -0.069 0.000 1.300 6 G CA -0.180 44.909 45.100 -0.018 0.000 0.888 6 G HN 0.681 nan 8.290 nan 0.000 0.541 7 T N -2.584 111.845 114.554 -0.208 0.000 2.916 7 T HA 1.030 5.302 4.350 -0.131 0.000 0.292 7 T C 0.279 174.521 174.700 -0.764 0.000 1.055 7 T CA 0.325 62.072 62.100 -0.589 0.000 1.009 7 T CB 2.014 70.701 68.868 -0.301 0.000 1.118 7 T HN 2.595 nan 8.240 nan 0.000 0.497 11 N N 2.434 121.215 118.700 0.134 0.000 2.727 11 N HA -0.189 4.472 4.740 -0.131 0.000 0.249 11 N C 0.879 176.480 175.510 0.151 0.000 1.048 11 N CA 1.904 55.038 53.050 0.141 0.000 0.714 11 N CB -1.407 37.174 38.487 0.157 0.000 0.959 11 N HN 1.094 nan 8.380 nan 0.000 0.544 12 G N -2.231 106.599 108.800 0.049 0.000 2.176 12 G HA2 -0.343 3.538 3.960 -0.131 0.000 0.253 12 G HA3 -0.343 3.538 3.960 -0.131 0.000 0.253 12 G C -0.295 174.375 174.900 -0.382 0.000 0.979 12 G CA 0.560 45.581 45.100 -0.132 0.000 0.641 12 G HN 0.473 nan 8.290 nan 0.000 0.530 13 Y N -0.792 119.504 120.300 -0.007 0.000 2.485 13 Y HA 0.661 5.131 4.550 -0.134 0.000 0.345 13 Y C 0.236 176.144 175.900 0.013 0.000 0.998 13 Y CA -1.461 56.584 58.100 -0.091 0.000 1.059 13 Y CB 1.306 39.671 38.460 -0.159 0.000 1.234 13 Y HN 0.186 nan 8.280 nan 0.000 0.461 14 F N 4.308 124.243 119.950 -0.025 0.000 2.418 14 F HA 0.458 4.944 4.527 -0.067 0.000 0.341 14 F C -0.905 174.897 175.800 0.003 0.000 1.120 14 F CA -0.831 57.137 58.000 -0.054 0.000 1.232 14 F CB 0.359 39.317 39.000 -0.070 0.000 1.175 14 F HN 0.398 nan 8.300 nan 0.000 0.569 15 Y N 1.846 121.512 120.300 -1.057 0.000 2.553 15 Y HA 0.663 5.141 4.550 -0.120 0.000 0.347 15 Y C -1.414 173.778 175.900 -1.181 0.000 1.019 15 Y CA -1.583 56.030 58.100 -0.813 0.000 1.032 15 Y CB 1.268 39.514 38.460 -0.356 0.000 1.284 15 Y HN 0.625 nan 8.280 nan 0.000 0.466 16 S N 2.945 118.324 115.700 -0.535 0.000 2.575 16 S HA 0.597 4.988 4.470 -0.131 0.000 0.278 16 S C -2.537 171.966 174.600 -0.161 0.000 1.139 16 S CA -0.437 57.507 58.200 -0.426 0.000 0.954 16 S CB 0.883 63.783 63.200 -0.499 0.000 1.054 16 S HN 0.851 nan 8.310 nan 0.000 0.483 17 Y N 4.658 124.805 120.300 -0.256 0.000 2.354 17 Y HA 0.696 5.166 4.550 -0.133 0.000 0.330 17 Y C -1.728 174.164 175.900 -0.014 0.000 1.011 17 Y CA -1.546 56.361 58.100 -0.322 0.000 1.099 17 Y CB 1.081 39.097 38.460 -0.740 0.000 1.179 17 Y HN 0.857 nan 8.280 nan 0.000 0.442 18 W N 8.682 129.801 121.300 -0.302 0.000 3.022 18 W HA 0.607 5.194 4.660 -0.121 0.000 0.335 18 W C -1.890 174.491 176.519 -0.230 0.000 1.133 18 W CA -0.544 56.606 57.345 -0.325 0.000 1.219 18 W CB 1.438 30.853 29.460 -0.076 0.000 1.409 18 W HN 0.716 nan 8.180 nan 0.000 0.507 19 N N 1.483 119.396 118.700 -1.311 0.000 2.610 19 N HA 0.282 4.943 4.740 -0.131 0.000 0.264 19 N C -0.436 174.123 175.510 -1.586 0.000 1.348 19 N CA -0.561 51.802 53.050 -1.145 0.000 0.819 19 N CB 1.396 39.583 38.487 -0.500 0.000 1.521 19 N HN 0.358 nan 8.380 nan 0.000 0.497 20 D N -1.688 118.141 120.400 -0.952 0.000 2.336 20 D HA 0.206 4.767 4.640 -0.131 0.000 0.229 20 D C 1.115 177.215 176.300 -0.334 0.000 1.061 20 D CA 0.520 54.205 54.000 -0.525 0.000 0.875 20 D CB -0.529 40.223 40.800 -0.080 0.000 0.904 20 D HN 1.048 nan 8.370 nan 0.000 0.525 21 G N -0.502 108.080 108.800 -0.364 0.000 2.213 21 G HA2 -0.233 3.648 3.960 -0.131 0.000 0.226 21 G HA3 -0.233 3.648 3.960 -0.131 0.000 0.226 21 G C 0.029 174.770 174.900 -0.266 0.000 0.992 21 G CA -0.267 44.660 45.100 -0.289 0.000 0.632 21 G HN 0.506 nan 8.290 nan 0.000 0.511 22 H N 1.346 120.321 119.070 -0.158 0.000 2.610 22 H HA 0.512 4.989 4.556 -0.132 0.000 0.336 22 H C 1.172 176.428 175.328 -0.121 0.000 1.087 22 H CA 0.796 56.769 56.048 -0.125 0.000 1.405 22 H CB 1.184 30.831 29.762 -0.191 0.000 1.460 22 H HN 0.398 nan 8.280 nan 0.000 0.538 23 G N 0.424 109.256 108.800 0.053 0.000 2.508 23 G HA2 0.383 4.264 3.960 -0.131 0.000 0.278 23 G HA3 0.383 4.264 3.960 -0.131 0.000 0.278 23 G C 0.648 175.559 174.900 0.019 0.000 1.389 23 G CA -0.112 44.995 45.100 0.013 0.000 1.050 23 G HN 0.810 nan 8.290 nan 0.000 0.522 24 G N -3.102 105.708 108.800 0.017 0.000 2.157 24 G HA2 -0.094 3.787 3.960 -0.131 0.000 0.239 24 G HA3 -0.094 3.787 3.960 -0.131 0.000 0.239 24 G C 0.002 174.920 174.900 0.031 0.000 0.982 24 G CA 0.313 45.434 45.100 0.035 0.000 0.650 24 G HN 1.341 nan 8.290 nan 0.000 0.527 25 V N 0.940 120.834 119.914 -0.034 0.000 2.459 25 V HA 0.750 4.792 4.120 -0.131 0.000 0.295 25 V C 0.095 176.148 176.094 -0.069 0.000 1.029 25 V CA -0.240 61.982 62.300 -0.129 0.000 0.874 25 V CB 1.905 33.517 31.823 -0.351 0.000 0.985 25 V HN 0.244 nan 8.190 nan 0.000 0.438 26 T N 4.784 119.291 114.554 -0.078 0.000 2.864 26 T HA 0.409 4.680 4.350 -0.131 0.000 0.310 26 T C -1.101 173.522 174.700 -0.129 0.000 1.040 26 T CA -0.238 61.822 62.100 -0.068 0.000 0.977 26 T CB 0.387 69.233 68.868 -0.037 0.000 0.976 26 T HN 0.570 nan 8.240 nan 0.000 0.459 27 Y N 2.884 122.954 120.300 -0.383 0.000 2.341 27 Y HA 0.592 5.064 4.550 -0.129 0.000 0.337 27 Y C -0.336 175.384 175.900 -0.301 0.000 1.014 27 Y CA -0.472 57.337 58.100 -0.485 0.000 1.111 27 Y CB 1.220 38.950 38.460 -1.218 0.000 1.194 27 Y HN 0.502 nan 8.280 nan 0.000 0.462 28 T N 6.116 120.250 114.554 -0.700 0.000 2.881 28 T HA 0.292 4.563 4.350 -0.131 0.000 0.290 28 T C -1.055 173.361 174.700 -0.474 0.000 1.000 28 T CA -1.000 60.848 62.100 -0.420 0.000 0.978 28 T CB 0.688 69.415 68.868 -0.234 0.000 0.997 28 T HN 0.511 nan 8.240 nan 0.000 0.443 29 N N 1.601 120.136 118.700 -0.275 0.000 2.472 29 N HA 0.572 5.233 4.740 -0.131 0.000 0.277 29 N C 0.343 175.785 175.510 -0.113 0.000 1.081 29 N CA -0.013 52.931 53.050 -0.177 0.000 0.973 29 N CB 1.790 40.166 38.487 -0.185 0.000 1.105 29 N HN 0.847 nan 8.380 nan 0.000 0.470 30 G N 1.364 110.121 108.800 -0.073 0.000 2.938 30 G HA2 0.523 4.404 3.960 -0.131 0.000 0.258 30 G HA3 0.523 4.404 3.960 -0.131 0.000 0.258 30 G C -2.690 172.197 174.900 -0.021 0.000 1.356 30 G CA -1.040 44.027 45.100 -0.055 0.000 1.052 30 G HN 0.310 nan 8.290 nan 0.000 0.550 31 P HA 0.238 nan 4.420 nan 0.000 0.270 31 P C 1.035 178.350 177.300 0.026 0.000 1.223 31 P CA 1.218 64.326 63.100 0.015 0.000 0.785 31 P CB 0.722 32.428 31.700 0.010 0.000 0.923 32 G N 2.240 111.087 108.800 0.078 0.000 2.634 32 G HA2 -0.266 3.616 3.960 -0.131 0.000 0.309 32 G HA3 -0.266 3.616 3.960 -0.131 0.000 0.309 32 G C 0.800 175.710 174.900 0.017 0.000 1.265 32 G CA 0.293 45.468 45.100 0.125 0.000 0.998 32 G HN 0.799 nan 8.290 nan 0.000 0.551 33 G N 0.041 108.660 108.800 -0.302 0.000 3.518 33 G HA2 0.442 4.323 3.960 -0.131 0.000 0.273 33 G HA3 0.442 4.323 3.960 -0.131 0.000 0.273 33 G C 0.505 175.257 174.900 -0.247 0.000 1.199 33 G CA 0.969 45.626 45.100 -0.737 0.000 0.899 33 G HN 0.637 nan 8.290 nan 0.000 0.533 34 Q N 0.636 120.372 119.800 -0.106 0.000 2.230 34 Q HA 0.565 4.827 4.340 -0.131 0.000 0.248 34 Q C -1.140 174.873 176.000 0.023 0.000 0.915 34 Q CA -0.566 55.194 55.803 -0.072 0.000 0.900 34 Q CB 1.371 30.055 28.738 -0.090 0.000 1.229 34 Q HN 0.289 nan 8.270 nan 0.000 0.439 35 F N -1.012 118.844 119.950 -0.155 0.000 2.654 35 F HA 0.672 5.124 4.527 -0.125 0.000 0.308 35 F C -1.458 174.191 175.800 -0.251 0.000 1.108 35 F CA -0.809 57.025 58.000 -0.277 0.000 0.957 35 F CB 1.393 40.217 39.000 -0.293 0.000 1.309 35 F HN 0.247 nan 8.300 nan 0.000 0.446 36 S N 1.331 116.889 115.700 -0.238 0.000 2.541 36 S HA 0.838 5.230 4.470 -0.131 0.000 0.280 36 S C -1.501 173.011 174.600 -0.147 0.000 1.112 36 S CA -0.761 57.324 58.200 -0.191 0.000 0.925 36 S CB 2.153 65.260 63.200 -0.155 0.000 1.067 36 S HN 0.670 nan 8.310 nan 0.000 0.479 37 V N 2.852 122.799 119.914 0.056 0.000 2.623 37 V HA 0.545 4.586 4.120 -0.131 0.000 0.304 37 V C -0.843 175.442 176.094 0.317 0.000 1.054 37 V CA -0.779 61.608 62.300 0.145 0.000 0.882 37 V CB 1.844 33.851 31.823 0.307 0.000 1.002 37 V HN 0.826 nan 8.190 nan 0.000 0.424 38 N N 3.816 122.641 118.700 0.210 0.000 2.399 38 N HA 0.718 5.379 4.740 -0.131 0.000 0.280 38 N C -1.259 174.406 175.510 0.258 0.000 1.008 38 N CA -0.598 52.566 53.050 0.191 0.000 0.894 38 N CB 1.622 40.128 38.487 0.032 0.000 1.273 38 N HN 0.776 nan 8.380 nan 0.000 0.486 39 W N 1.859 123.134 121.300 -0.042 0.000 2.936 39 W HA 0.749 5.333 4.660 -0.126 0.000 0.338 39 W C -1.482 175.031 176.519 -0.009 0.000 1.121 39 W CA -0.910 56.394 57.345 -0.068 0.000 1.209 39 W CB 1.062 30.456 29.460 -0.109 0.000 1.420 39 W HN 0.200 nan 8.180 nan 0.000 0.516 40 S N 3.629 119.403 115.700 0.124 0.000 2.707 40 S HA 0.225 4.617 4.470 -0.131 0.000 0.312 40 S C -0.486 174.171 174.600 0.095 0.000 1.116 40 S CA -0.807 57.412 58.200 0.031 0.000 1.078 40 S CB 0.486 63.684 63.200 -0.003 0.000 0.997 40 S HN 0.614 nan 8.310 nan 0.000 0.477 41 N N 1.895 120.664 118.700 0.116 0.000 2.688 41 N HA -0.153 4.508 4.740 -0.131 0.000 0.258 41 N C 0.271 175.838 175.510 0.094 0.000 1.016 41 N CA 1.067 54.185 53.050 0.114 0.000 0.747 41 N CB -1.197 37.330 38.487 0.067 0.000 0.895 41 N HN 0.824 nan 8.380 nan 0.000 0.543 42 S N -1.350 114.458 115.700 0.180 0.000 2.652 42 S HA 0.751 5.142 4.470 -0.131 0.000 0.267 42 S C 1.113 175.532 174.600 -0.302 0.000 1.201 42 S CA 0.039 58.272 58.200 0.054 0.000 0.996 42 S CB 1.846 65.173 63.200 0.212 0.000 1.054 42 S HN 0.392 nan 8.310 nan 0.000 0.561 43 G N -0.162 108.386 108.800 -0.421 0.000 3.134 43 G HA2 0.315 4.196 3.960 -0.131 0.000 0.158 43 G HA3 0.315 4.196 3.960 -0.131 0.000 0.158 43 G C -0.653 173.896 174.900 -0.585 0.000 1.334 43 G CA -0.907 43.502 45.100 -1.151 0.000 1.001 43 G HN 0.868 nan 8.290 nan 0.000 0.600 44 N N -0.531 118.030 118.700 -0.231 0.000 2.438 44 N HA 0.532 5.193 4.740 -0.131 0.000 0.282 44 N C -1.230 174.383 175.510 0.173 0.000 1.037 44 N CA -0.542 52.556 53.050 0.080 0.000 0.942 44 N CB 0.869 39.549 38.487 0.322 0.000 1.136 44 N HN 0.375 nan 8.380 nan 0.000 0.481 45 F N 0.805 120.805 119.950 0.083 0.000 2.693 45 F HA 0.683 5.131 4.527 -0.132 0.000 0.309 45 F C -2.009 173.909 175.800 0.197 0.000 1.129 45 F CA -0.852 57.225 58.000 0.128 0.000 0.948 45 F CB 1.009 40.011 39.000 0.004 0.000 1.315 45 F HN 0.033 nan 8.300 nan 0.000 0.447 46 V N 1.383 121.557 119.914 0.432 0.000 2.752 46 V HA 0.863 4.904 4.120 -0.131 0.000 0.302 46 V C -0.394 175.912 176.094 0.353 0.000 1.133 46 V CA -0.231 62.187 62.300 0.196 0.000 0.919 46 V CB 1.490 33.334 31.823 0.035 0.000 1.026 46 V HN 1.359 nan 8.190 nan 0.000 0.429 47 G N 1.678 110.648 108.800 0.282 0.000 2.733 47 G HA2 0.898 4.779 3.960 -0.131 0.000 0.297 47 G HA3 0.898 4.779 3.960 -0.131 0.000 0.297 47 G C -0.533 174.322 174.900 -0.075 0.000 1.422 47 G CA 0.001 45.175 45.100 0.123 0.000 0.942 47 G HN 1.323 nan 8.290 nan 0.000 0.510 48 G N -0.291 108.292 108.800 -0.362 0.000 2.320 48 G HA2 0.547 4.428 3.960 -0.131 0.000 0.296 48 G HA3 0.547 4.428 3.960 -0.131 0.000 0.296 48 G C -1.692 172.887 174.900 -0.535 0.000 1.306 48 G CA -0.847 43.656 45.100 -0.996 0.000 0.836 48 G HN 0.613 nan 8.290 nan 0.000 0.517 49 K N -0.878 119.284 120.400 -0.397 0.000 2.281 49 K HA 0.809 5.050 4.320 -0.131 0.000 0.242 49 K C 0.263 176.845 176.600 -0.030 0.000 0.971 49 K CA 0.010 56.243 56.287 -0.089 0.000 0.834 49 K CB 2.242 34.733 32.500 -0.014 0.000 1.181 49 K HN 1.175 nan 8.250 nan 0.000 0.435 50 G N 0.576 109.339 108.800 -0.063 0.000 2.586 50 G HA2 0.193 4.074 3.960 -0.131 0.000 0.105 50 G HA3 0.193 4.074 3.960 -0.131 0.000 0.105 50 G C -1.780 172.887 174.900 -0.389 0.000 1.129 50 G CA -0.679 44.243 45.100 -0.297 0.000 1.127 50 G HN 0.480 nan 8.290 nan 0.000 0.532 51 W N -0.019 121.488 121.300 0.345 0.000 2.950 51 W HA 0.718 5.287 4.660 -0.151 0.000 0.340 51 W C -0.839 175.672 176.519 -0.013 0.000 1.139 51 W CA -0.462 57.001 57.345 0.196 0.000 1.188 51 W CB 2.204 31.749 29.460 0.141 0.000 1.426 51 W HN 0.540 nan 8.180 nan 0.000 0.531 52 Q N 3.002 122.835 119.800 0.056 0.000 2.350 52 Q HA 0.350 4.612 4.340 -0.131 0.000 0.255 52 Q C -2.466 173.494 176.000 -0.066 0.000 0.951 52 Q CA -1.180 54.473 55.803 -0.250 0.000 0.751 52 Q CB 1.701 29.973 28.738 -0.776 0.000 1.296 52 Q HN 0.137 nan 8.270 nan 0.000 0.453 53 P HA 0.618 nan 4.420 nan 0.000 0.283 53 P C -0.137 177.208 177.300 0.076 0.000 1.278 53 P CA -0.463 62.623 63.100 -0.023 0.000 0.834 53 P CB 1.269 32.942 31.700 -0.046 0.000 1.150 54 G N -0.380 108.474 108.800 0.090 0.000 2.557 54 G HA2 0.571 4.452 3.960 -0.131 0.000 0.292 54 G HA3 0.571 4.452 3.960 -0.131 0.000 0.292 54 G C -0.334 174.581 174.900 0.025 0.000 1.237 54 G CA -0.267 44.904 45.100 0.119 0.000 0.978 54 G HN 0.797 nan 8.290 nan 0.000 0.498 55 T N -3.120 111.434 114.554 -0.001 0.000 2.910 55 T HA 0.480 4.751 4.350 -0.131 0.000 0.287 55 T C 0.429 175.152 174.700 0.039 0.000 1.050 55 T CA -0.877 61.209 62.100 -0.022 0.000 1.011 55 T CB 2.157 70.990 68.868 -0.059 0.000 1.195 55 T HN 0.334 nan 8.240 nan 0.000 0.540 56 K N 0.393 120.799 120.400 0.011 0.000 2.417 56 K HA 0.199 4.440 4.320 -0.131 0.000 0.196 56 K C 0.977 177.695 176.600 0.196 0.000 1.023 56 K CA 0.208 56.556 56.287 0.102 0.000 1.122 56 K CB -0.182 32.275 32.500 -0.072 0.000 0.850 56 K HN 0.772 nan 8.250 nan 0.000 0.521 57 N N -0.331 118.411 118.700 0.070 0.000 2.167 57 N HA 0.025 4.686 4.740 -0.131 0.000 0.234 57 N C -0.398 175.083 175.510 -0.049 0.000 1.312 57 N CA -0.446 52.605 53.050 0.003 0.000 0.861 57 N CB 0.476 38.952 38.487 -0.018 0.000 1.217 57 N HN -0.131 nan 8.380 nan 0.000 0.504 58 K N 1.615 121.977 120.400 -0.064 0.000 2.401 58 K HA 0.164 4.406 4.320 -0.131 0.000 0.278 58 K C -0.675 175.851 176.600 -0.123 0.000 1.018 58 K CA -0.179 56.019 56.287 -0.150 0.000 0.981 58 K CB 1.056 33.393 32.500 -0.271 0.000 0.933 58 K HN -0.082 nan 8.250 nan 0.000 0.477 59 V N 6.875 126.727 119.914 -0.105 0.000 2.333 59 V HA 0.280 4.322 4.120 -0.131 0.000 0.274 59 V C 0.032 176.124 176.094 -0.004 0.000 1.028 59 V CA -0.584 61.694 62.300 -0.038 0.000 0.851 59 V CB 0.851 32.668 31.823 -0.011 0.000 1.000 59 V HN 0.631 nan 8.190 nan 0.000 0.456 60 I N 5.573 126.181 120.570 0.064 0.000 2.336 60 I HA 0.440 4.532 4.170 -0.131 0.000 0.292 60 I C -0.068 176.239 176.117 0.316 0.000 0.991 60 I CA -0.396 61.022 61.300 0.197 0.000 1.227 60 I CB 1.333 39.477 38.000 0.240 0.000 1.366 60 I HN 0.531 nan 8.210 nan 0.000 0.466 61 N N 6.786 125.701 118.700 0.357 0.000 2.417 61 N HA 0.646 5.308 4.740 -0.131 0.000 0.300 61 N C -1.034 174.734 175.510 0.430 0.000 1.102 61 N CA -0.281 52.961 53.050 0.321 0.000 0.886 61 N CB 2.430 41.034 38.487 0.195 0.000 1.203 61 N HN 0.441 nan 8.380 nan 0.000 0.496 62 F N -1.435 118.588 119.950 0.121 0.000 2.654 62 F HA 0.722 5.173 4.527 -0.127 0.000 0.308 62 F C -0.819 175.015 175.800 0.057 0.000 1.108 62 F CA -1.121 56.935 58.000 0.094 0.000 0.957 62 F CB 1.163 40.232 39.000 0.115 0.000 1.309 62 F HN 0.409 nan 8.300 nan 0.000 0.446 63 S N 0.629 116.338 115.700 0.015 0.000 2.547 63 S HA 0.988 5.379 4.470 -0.131 0.000 0.270 63 S C -0.746 173.857 174.600 0.006 0.000 1.150 63 S CA -0.157 57.992 58.200 -0.085 0.000 0.850 63 S CB 1.305 64.449 63.200 -0.094 0.000 1.118 63 S HN 2.510 nan 8.310 nan 0.000 0.461 64 G N 0.812 109.617 108.800 0.009 0.000 2.351 64 G HA2 0.504 4.385 3.960 -0.131 0.000 0.279 64 G HA3 0.504 4.385 3.960 -0.131 0.000 0.279 64 G C -1.144 173.790 174.900 0.057 0.000 1.297 64 G CA -0.110 44.999 45.100 0.016 0.000 0.886 64 G HN 1.943 nan 8.290 nan 0.000 0.493 65 S N -1.186 114.553 115.700 0.065 0.000 2.473 65 S HA 0.721 5.112 4.470 -0.131 0.000 0.307 65 S C -1.360 173.363 174.600 0.204 0.000 1.094 65 S CA -0.668 57.593 58.200 0.102 0.000 1.070 65 S CB 2.075 65.302 63.200 0.045 0.000 1.019 65 S HN 1.628 nan 8.310 nan 0.000 0.480 66 Y N 2.847 123.191 120.300 0.074 0.000 2.327 66 Y HA 0.548 5.021 4.550 -0.129 0.000 0.325 66 Y C -1.026 174.932 175.900 0.097 0.000 0.999 66 Y CA -1.061 57.111 58.100 0.121 0.000 1.195 66 Y CB 1.404 39.958 38.460 0.157 0.000 1.132 66 Y HN 0.862 nan 8.280 nan 0.000 0.455 67 N N 8.969 127.517 118.700 -0.253 0.000 2.762 67 N HA 0.316 4.977 4.740 -0.131 0.000 0.252 67 N C -3.372 171.893 175.510 -0.409 0.000 1.269 67 N CA -1.547 51.324 53.050 -0.298 0.000 0.799 67 N CB 2.041 40.429 38.487 -0.165 0.000 1.173 67 N HN 0.362 nan 8.380 nan 0.000 0.516 68 P HA 0.368 nan 4.420 nan 0.000 0.284 68 P C -1.124 176.085 177.300 -0.151 0.000 1.258 68 P CA -0.487 62.452 63.100 -0.269 0.000 0.824 68 P CB 1.479 33.107 31.700 -0.120 0.000 1.038 69 N N 0.440 119.078 118.700 -0.104 0.000 2.791 69 N HA 0.558 5.219 4.740 -0.131 0.000 0.265 69 N C -0.245 175.298 175.510 0.055 0.000 1.580 69 N CA -0.235 52.786 53.050 -0.048 0.000 0.809 69 N CB 1.007 39.427 38.487 -0.113 0.000 1.178 69 N HN 0.775 nan 8.380 nan 0.000 0.499 70 G N 0.497 109.371 108.800 0.123 0.000 2.334 70 G HA2 -0.148 3.734 3.960 -0.131 0.000 0.315 70 G HA3 -0.148 3.734 3.960 -0.131 0.000 0.315 70 G C -1.420 173.626 174.900 0.244 0.000 1.284 70 G CA -1.197 44.007 45.100 0.174 0.000 0.985 70 G HN 0.389 nan 8.290 nan 0.000 0.504 71 N N 0.544 119.383 118.700 0.232 0.000 2.359 71 N HA 0.388 5.050 4.740 -0.131 0.000 0.261 71 N C 0.129 175.807 175.510 0.281 0.000 1.267 71 N CA 1.539 54.736 53.050 0.244 0.000 0.864 71 N CB 0.798 39.366 38.487 0.134 0.000 1.063 71 N HN 0.876 nan 8.380 nan 0.000 0.474 75 S N 2.614 118.303 115.700 -0.018 0.000 2.587 75 S HA 0.766 5.157 4.470 -0.131 0.000 0.269 75 S C -1.116 173.525 174.600 0.068 0.000 1.154 75 S CA -0.742 57.479 58.200 0.036 0.000 0.824 75 S CB 1.416 64.740 63.200 0.207 0.000 1.118 75 S HN 0.643 nan 8.310 nan 0.000 0.462 76 V N 2.669 122.626 119.914 0.070 0.000 2.508 76 V HA 0.420 4.462 4.120 -0.131 0.000 0.281 76 V C -0.711 175.490 176.094 0.178 0.000 1.041 76 V CA 0.060 62.440 62.300 0.134 0.000 1.016 76 V CB 0.147 32.043 31.823 0.123 0.000 0.984 76 V HN 0.817 nan 8.190 nan 0.000 0.478 77 Y N 3.897 124.165 120.300 -0.052 0.000 2.442 77 Y HA 0.813 5.303 4.550 -0.100 0.000 0.344 77 Y C 0.079 175.710 175.900 -0.448 0.000 0.976 77 Y CA -0.393 57.490 58.100 -0.361 0.000 1.040 77 Y CB 1.983 40.325 38.460 -0.196 0.000 1.228 77 Y HN 0.767 nan 8.280 nan 0.000 0.451 78 G N 2.580 110.392 108.800 -1.646 0.000 2.548 78 G HA2 0.476 4.357 3.960 -0.131 0.000 0.301 78 G HA3 0.476 4.357 3.960 -0.131 0.000 0.301 78 G C -2.487 171.359 174.900 -1.758 0.000 1.349 78 G CA -0.882 43.290 45.100 -1.547 0.000 0.792 78 G HN 0.566 nan 8.290 nan 0.000 0.481 79 W N -0.329 120.340 121.300 -1.051 0.000 3.029 79 W HA 0.750 5.310 4.660 -0.165 0.000 0.339 79 W C 0.220 176.542 176.519 -0.329 0.000 1.198 79 W CA -0.385 56.544 57.345 -0.694 0.000 1.148 79 W CB 2.308 31.269 29.460 -0.833 0.000 1.451 79 W HN 0.896 nan 8.180 nan 0.000 0.564 80 S N 0.566 116.273 115.700 0.012 0.000 2.595 80 S HA 0.861 5.252 4.470 -0.131 0.000 0.281 80 S C -1.071 173.497 174.600 -0.053 0.000 1.117 80 S CA -1.219 56.955 58.200 -0.043 0.000 0.873 80 S CB 2.330 65.490 63.200 -0.067 0.000 1.108 80 S HN 0.506 nan 8.310 nan 0.000 0.477 81 R N 0.651 121.107 120.500 -0.074 0.000 2.803 81 R HA 0.544 4.806 4.340 -0.131 0.000 0.276 81 R C -0.923 175.345 176.300 -0.054 0.000 0.978 81 R CA -1.003 55.053 56.100 -0.075 0.000 0.939 81 R CB 0.693 30.933 30.300 -0.100 0.000 1.179 81 R HN 0.773 nan 8.270 nan 0.000 0.472 82 N N 1.901 120.577 118.700 -0.041 0.000 2.629 82 N HA -0.113 4.549 4.740 -0.131 0.000 0.278 82 N C -2.460 173.038 175.510 -0.020 0.000 1.102 82 N CA 0.569 53.604 53.050 -0.026 0.000 0.759 82 N CB -0.763 37.707 38.487 -0.030 0.000 0.911 82 N HN 0.469 nan 8.380 nan 0.000 0.553 83 P HA 0.146 nan 4.420 nan 0.000 0.281 83 P C 0.019 177.309 177.300 -0.016 0.000 1.249 83 P CA -0.781 62.319 63.100 0.001 0.000 0.810 83 P CB 0.959 32.674 31.700 0.024 0.000 1.008 84 L N 3.685 124.909 121.223 0.002 0.000 2.369 84 L HA 0.275 4.536 4.340 -0.131 0.000 0.279 84 L C -0.602 176.270 176.870 0.003 0.000 1.108 84 L CA 0.396 55.236 54.840 0.001 0.000 0.852 84 L CB -0.843 41.225 42.059 0.015 0.000 1.169 84 L HN 0.175 nan 8.230 nan 0.000 0.452 85 I N 4.866 125.394 120.570 -0.069 0.000 2.619 85 I HA 0.359 4.451 4.170 -0.131 0.000 0.292 85 I C -0.422 175.426 176.117 -0.448 0.000 1.100 85 I CA -0.461 60.686 61.300 -0.254 0.000 1.043 85 I CB 1.955 39.714 38.000 -0.403 0.000 1.239 85 I HN 0.615 nan 8.210 nan 0.000 0.420 86 E N 6.666 126.434 120.200 -0.720 0.000 2.145 86 E HA 0.478 4.750 4.350 -0.131 0.000 0.270 86 E C -1.777 174.290 176.600 -0.887 0.000 0.906 86 E CA -0.456 55.112 56.400 -1.386 0.000 0.761 86 E CB 1.382 30.115 29.700 -1.612 0.000 1.116 86 E HN 0.478 nan 8.360 nan 0.000 0.408 87 Y N 2.362 122.098 120.300 -0.940 0.000 2.570 87 Y HA 0.678 5.133 4.550 -0.158 0.000 0.345 87 Y C -1.765 173.757 175.900 -0.631 0.000 1.014 87 Y CA -1.172 56.572 58.100 -0.593 0.000 1.063 87 Y CB 0.998 39.396 38.460 -0.103 0.000 1.272 87 Y HN 0.278 nan 8.280 nan 0.000 0.477 88 Y N 1.809 122.073 120.300 -0.059 0.000 2.504 88 Y HA 0.626 5.107 4.550 -0.115 0.000 0.344 88 Y C -0.978 175.122 175.900 0.333 0.000 1.023 88 Y CA -1.723 56.396 58.100 0.031 0.000 1.020 88 Y CB 2.200 40.468 38.460 -0.320 0.000 1.282 88 Y HN 0.612 nan 8.280 nan 0.000 0.454 89 I N 3.551 124.369 120.570 0.413 0.000 2.537 89 I HA 0.282 4.374 4.170 -0.131 0.000 0.276 89 I C -0.973 175.308 176.117 0.274 0.000 1.063 89 I CA -0.716 60.728 61.300 0.239 0.000 1.144 89 I CB 0.979 38.880 38.000 -0.164 0.000 1.252 89 I HN 0.304 nan 8.210 nan 0.000 0.480 90 V N 6.286 126.441 119.914 0.402 0.000 2.439 90 V HA 0.098 4.139 4.120 -0.131 0.000 0.271 90 V C 1.182 177.432 176.094 0.259 0.000 1.040 90 V CA -0.009 62.484 62.300 0.321 0.000 1.002 90 V CB 0.735 32.776 31.823 0.364 0.000 1.000 90 V HN 0.639 nan 8.190 nan 0.000 0.477 91 E N 3.528 123.803 120.200 0.124 0.000 2.340 91 E HA 0.126 4.397 4.350 -0.131 0.000 0.194 91 E C 0.538 177.141 176.600 0.005 0.000 0.996 91 E CA 0.360 56.826 56.400 0.110 0.000 0.869 91 E CB 0.498 30.244 29.700 0.076 0.000 0.835 91 E HN 0.817 nan 8.360 nan 0.000 0.493 92 N N -0.980 117.659 118.700 -0.102 0.000 2.859 92 N HA 0.322 4.984 4.740 -0.131 0.000 0.250 92 N C -1.779 173.671 175.510 -0.100 0.000 1.341 92 N CA -0.571 52.317 53.050 -0.270 0.000 0.881 92 N CB 1.414 39.848 38.487 -0.088 0.000 1.516 92 N HN -0.107 nan 8.380 nan 0.000 0.503 93 F N -0.830 119.063 119.950 -0.094 0.000 2.770 93 F HA 0.754 5.202 4.527 -0.132 0.000 0.313 93 F C -1.121 174.826 175.800 0.246 0.000 1.154 93 F CA -0.775 57.312 58.000 0.145 0.000 0.923 93 F CB 0.823 39.813 39.000 -0.016 0.000 1.301 93 F HN 0.386 nan 8.300 nan 0.000 0.449 94 G N -0.120 109.043 108.800 0.605 0.000 2.542 94 G HA2 0.559 4.441 3.960 -0.131 0.000 0.311 94 G HA3 0.559 4.441 3.960 -0.131 0.000 0.311 94 G C -0.246 174.908 174.900 0.423 0.000 1.298 94 G CA -0.297 45.047 45.100 0.407 0.000 0.973 94 G HN 1.380 nan 8.290 nan 0.000 0.487 95 T N -0.544 114.218 114.554 0.346 0.000 11.701 95 T HA -0.341 3.931 4.350 -0.131 0.000 0.417 95 T C 0.250 175.138 174.700 0.313 0.000 1.459 95 T CA 2.385 64.654 62.100 0.282 0.000 2.421 95 T CB -1.469 67.530 68.868 0.218 0.000 2.867 95 T HN 1.268 nan 8.240 nan 0.000 0.931 96 Y N 2.878 123.257 120.300 0.131 0.000 2.338 96 Y HA 0.594 5.064 4.550 -0.132 0.000 0.333 96 Y C -0.506 175.132 175.900 -0.437 0.000 0.968 96 Y CA -1.634 56.420 58.100 -0.077 0.000 1.123 96 Y CB 1.107 39.518 38.460 -0.081 0.000 1.165 96 Y HN 0.110 nan 8.280 nan 0.000 0.452 97 N N 8.763 126.797 118.700 -1.110 0.000 2.406 97 N HA 0.101 4.762 4.740 -0.131 0.000 0.265 97 N C -1.797 172.696 175.510 -1.695 0.000 1.203 97 N CA -1.685 50.403 53.050 -1.603 0.000 0.945 97 N CB 1.305 39.240 38.487 -0.921 0.000 1.165 97 N HN 0.520 nan 8.380 nan 0.000 0.485 98 P HA -0.152 nan 4.420 nan 0.000 0.222 98 P C 0.769 177.135 177.300 -1.557 0.000 1.142 98 P CA 1.077 63.471 63.100 -1.175 0.000 0.788 98 P CB 0.136 31.380 31.700 -0.760 0.000 0.767 99 S N -2.438 112.353 115.700 -1.516 0.000 2.603 99 S HA 0.025 4.417 4.470 -0.131 0.000 0.220 99 S C 0.846 174.769 174.600 -1.129 0.000 0.967 99 S CA -0.169 57.060 58.200 -1.617 0.000 0.920 99 S CB -1.474 60.693 63.200 -1.722 0.000 0.773 99 S HN 0.021 nan 8.310 nan 0.000 0.529 100 T N 2.671 116.668 114.554 -0.929 0.000 2.905 100 T HA 0.406 4.678 4.350 -0.131 0.000 0.299 100 T C 1.452 175.950 174.700 -0.336 0.000 1.024 100 T CA 1.133 62.905 62.100 -0.548 0.000 1.151 100 T CB 0.121 68.723 68.868 -0.443 0.000 0.987 100 T HN 0.918 nan 8.240 nan 0.000 0.535 101 G N 1.912 110.582 108.800 -0.218 0.000 2.253 101 G HA2 -0.124 3.758 3.960 -0.131 0.000 0.251 101 G HA3 -0.124 3.758 3.960 -0.131 0.000 0.251 101 G C 0.325 175.160 174.900 -0.108 0.000 0.998 101 G CA 0.079 45.105 45.100 -0.123 0.000 0.621 101 G HN 1.172 nan 8.290 nan 0.000 0.524 102 A N 0.025 122.733 122.820 -0.187 0.000 2.287 102 A HA 0.725 4.966 4.320 -0.131 0.000 0.273 102 A C 0.618 178.262 177.584 0.099 0.000 1.091 102 A CA 0.938 52.935 52.037 -0.066 0.000 0.817 102 A CB 0.454 19.354 19.000 -0.167 0.000 1.069 102 A HN 0.757 nan 8.150 nan 0.000 0.492 103 T N 1.840 116.485 114.554 0.151 0.000 2.780 103 T HA 0.284 4.556 4.350 -0.131 0.000 0.294 103 T C 0.157 174.965 174.700 0.180 0.000 0.949 103 T CA -0.210 61.976 62.100 0.144 0.000 1.074 103 T CB 0.442 69.358 68.868 0.080 0.000 0.910 103 T HN 0.576 nan 8.240 nan 0.000 0.501 104 K N 2.888 123.344 120.400 0.092 0.000 2.322 104 K HA 0.229 4.471 4.320 -0.131 0.000 0.283 104 K C 0.035 176.559 176.600 -0.126 0.000 1.042 104 K CA -0.467 55.700 56.287 -0.201 0.000 0.958 104 K CB 0.422 32.763 32.500 -0.265 0.000 0.984 104 K HN 0.352 nan 8.250 nan 0.000 0.473 105 L N 2.807 123.940 121.223 -0.150 0.000 2.575 105 L HA 0.348 4.609 4.340 -0.131 0.000 0.228 105 L C 0.837 177.668 176.870 -0.065 0.000 1.075 105 L CA 0.564 55.359 54.840 -0.075 0.000 0.867 105 L CB 0.865 42.889 42.059 -0.058 0.000 1.097 105 L HN 0.984 nan 8.230 nan 0.000 0.485 106 G N -1.324 107.419 108.800 -0.096 0.000 2.367 106 G HA2 0.292 4.174 3.960 -0.131 0.000 0.272 106 G HA3 0.292 4.174 3.960 -0.131 0.000 0.272 106 G C -1.517 173.359 174.900 -0.039 0.000 1.271 106 G CA -0.670 44.400 45.100 -0.051 0.000 0.893 106 G HN -0.071 nan 8.290 nan 0.000 0.485 107 E N -1.877 118.328 120.200 0.010 0.000 2.429 107 E HA 0.653 4.925 4.350 -0.131 0.000 0.276 107 E C -1.626 175.008 176.600 0.056 0.000 0.953 107 E CA -0.915 55.515 56.400 0.050 0.000 0.787 107 E CB 3.336 33.062 29.700 0.043 0.000 1.307 107 E HN 0.749 nan 8.360 nan 0.000 0.458 108 V N 0.804 120.771 119.914 0.088 0.000 2.932 108 V HA 0.442 4.483 4.120 -0.131 0.000 0.307 108 V C -1.487 174.650 176.094 0.071 0.000 1.147 108 V CA -0.263 62.045 62.300 0.015 0.000 0.951 108 V CB 2.396 34.153 31.823 -0.111 0.000 1.031 108 V HN 0.738 nan 8.190 nan 0.000 0.426 109 T N 4.813 119.380 114.554 0.023 0.000 2.743 109 T HA 0.631 4.903 4.350 -0.131 0.000 0.292 109 T C -0.485 174.223 174.700 0.014 0.000 0.972 109 T CA -0.090 62.054 62.100 0.074 0.000 0.967 109 T CB 1.012 69.908 68.868 0.046 0.000 0.926 109 T HN 0.806 nan 8.240 nan 0.000 0.459 110 S N 2.572 118.333 115.700 0.101 0.000 2.541 110 S HA 0.369 4.760 4.470 -0.131 0.000 0.271 110 S C -0.988 173.731 174.600 0.199 0.000 1.133 110 S CA -0.729 57.475 58.200 0.007 0.000 0.876 110 S CB 0.943 63.937 63.200 -0.343 0.000 1.105 110 S HN 0.780 nan 8.310 nan 0.000 0.470 111 D N 2.438 122.910 120.400 0.120 0.000 2.720 111 D HA -0.186 4.375 4.640 -0.131 0.000 0.229 111 D C 0.973 177.380 176.300 0.178 0.000 1.198 111 D CA 1.691 55.785 54.000 0.156 0.000 0.639 111 D CB -1.417 39.509 40.800 0.210 0.000 1.003 111 D HN 1.455 nan 8.370 nan 0.000 0.411 112 G N -0.911 107.966 108.800 0.128 0.000 2.162 112 G HA2 -0.280 3.601 3.960 -0.131 0.000 0.260 112 G HA3 -0.280 3.601 3.960 -0.131 0.000 0.260 112 G C 0.222 175.184 174.900 0.104 0.000 0.976 112 G CA 0.807 45.968 45.100 0.101 0.000 0.655 112 G HN 0.946 nan 8.290 nan 0.000 0.533 113 S N -1.908 113.887 115.700 0.158 0.000 2.570 113 S HA 0.651 5.042 4.470 -0.131 0.000 0.270 113 S C -0.268 174.433 174.600 0.169 0.000 1.149 113 S CA 0.026 58.282 58.200 0.094 0.000 0.837 113 S CB 2.012 65.192 63.200 -0.033 0.000 1.124 113 S HN 0.953 nan 8.310 nan 0.000 0.465 114 V N 3.771 123.741 119.914 0.094 0.000 2.546 114 V HA 0.459 4.501 4.120 -0.131 0.000 0.284 114 V C -1.148 175.047 176.094 0.169 0.000 1.050 114 V CA -0.039 62.357 62.300 0.161 0.000 0.981 114 V CB 0.602 32.482 31.823 0.095 0.000 0.990 114 V HN 0.808 nan 8.190 nan 0.000 0.474 115 Y N 1.468 121.857 120.300 0.148 0.000 2.446 115 Y HA 0.441 4.914 4.550 -0.129 0.000 0.345 115 Y C 0.202 176.219 175.900 0.196 0.000 0.984 115 Y CA -1.221 57.016 58.100 0.228 0.000 1.058 115 Y CB 1.470 40.127 38.460 0.328 0.000 1.220 115 Y HN 0.558 nan 8.280 nan 0.000 0.455 116 D N 3.659 124.283 120.400 0.374 0.000 2.225 116 D HA 0.366 4.927 4.640 -0.131 0.000 0.248 116 D C -0.373 176.035 176.300 0.180 0.000 1.096 116 D CA 0.002 54.108 54.000 0.177 0.000 0.863 116 D CB 1.704 42.610 40.800 0.176 0.000 1.156 116 D HN 0.407 nan 8.370 nan 0.000 0.450 117 I N 2.650 123.192 120.570 -0.046 0.000 2.385 117 I HA 0.267 4.359 4.170 -0.131 0.000 0.294 117 I C -0.619 175.343 176.117 -0.259 0.000 0.988 117 I CA -0.542 60.808 61.300 0.084 0.000 1.265 117 I CB 0.608 38.716 38.000 0.181 0.000 1.388 117 I HN 0.228 nan 8.210 nan 0.000 0.480 118 Y N 4.276 124.668 120.300 0.153 0.000 2.609 118 Y HA 0.673 5.143 4.550 -0.133 0.000 0.342 118 Y C -0.309 175.669 175.900 0.129 0.000 1.058 118 Y CA -1.075 57.091 58.100 0.110 0.000 1.055 118 Y CB 1.738 40.242 38.460 0.074 0.000 1.292 118 Y HN 0.424 nan 8.280 nan 0.000 0.476 119 R N 0.607 121.286 120.500 0.297 0.000 2.651 119 R HA 0.760 5.021 4.340 -0.131 0.000 0.278 119 R C -1.791 174.649 176.300 0.233 0.000 1.010 119 R CA -0.357 55.899 56.100 0.259 0.000 0.896 119 R CB 2.379 32.751 30.300 0.120 0.000 1.211 119 R HN 0.844 nan 8.270 nan 0.000 0.456 120 T N 1.270 115.965 114.554 0.234 0.000 2.853 120 T HA 0.200 4.471 4.350 -0.131 0.000 0.311 120 T C -1.783 172.960 174.700 0.071 0.000 1.307 120 T CA -0.528 61.654 62.100 0.137 0.000 1.019 120 T CB 1.904 70.851 68.868 0.132 0.000 1.264 120 T HN 0.632 nan 8.240 nan 0.000 0.497 121 Q N 2.476 122.278 119.800 0.003 0.000 2.271 121 Q HA 0.504 4.765 4.340 -0.131 0.000 0.258 121 Q C -0.715 175.183 176.000 -0.171 0.000 0.936 121 Q CA -0.921 54.832 55.803 -0.083 0.000 0.909 121 Q CB 0.724 29.429 28.738 -0.055 0.000 1.253 121 Q HN 0.401 nan 8.270 nan 0.000 0.440 122 R N 2.729 122.992 120.500 -0.396 0.000 2.229 122 R HA 0.358 4.620 4.340 -0.131 0.000 0.332 122 R C -1.102 174.950 176.300 -0.413 0.000 0.989 122 R CA -0.466 55.333 56.100 -0.501 0.000 0.842 122 R CB 1.274 30.940 30.300 -1.056 0.000 1.119 122 R HN 0.410 nan 8.270 nan 0.000 0.456 123 V N 4.325 124.122 119.914 -0.195 0.000 2.370 123 V HA 0.145 4.186 4.120 -0.131 0.000 0.279 123 V C 1.084 177.153 176.094 -0.043 0.000 1.029 123 V CA -0.827 61.412 62.300 -0.102 0.000 0.870 123 V CB 0.983 32.773 31.823 -0.054 0.000 0.984 123 V HN 0.874 nan 8.190 nan 0.000 0.451 124 N N 3.941 122.640 118.700 -0.002 0.000 2.705 124 N HA -0.169 4.493 4.740 -0.131 0.000 0.255 124 N C -0.184 175.372 175.510 0.076 0.000 1.008 124 N CA 0.555 53.633 53.050 0.048 0.000 0.742 124 N CB 0.024 38.531 38.487 0.034 0.000 0.906 124 N HN 0.773 nan 8.380 nan 0.000 0.541 125 Q N -0.337 119.539 119.800 0.127 0.000 2.359 125 Q HA 0.570 4.831 4.340 -0.131 0.000 0.275 125 Q C -2.307 173.859 176.000 0.278 0.000 1.082 125 Q CA -1.532 54.383 55.803 0.186 0.000 0.849 125 Q CB 1.112 29.950 28.738 0.165 0.000 1.377 125 Q HN 0.200 nan 8.270 nan 0.000 0.452 126 P HA 0.045 nan 4.420 nan 0.000 0.269 126 P C -0.568 176.802 177.300 0.117 0.000 1.217 126 P CA 0.340 63.508 63.100 0.114 0.000 0.783 126 P CB 0.702 32.432 31.700 0.050 0.000 0.898 127 S N 0.268 115.889 115.700 -0.131 0.000 2.661 127 S HA 0.273 4.664 4.470 -0.131 0.000 0.268 127 S C 0.889 175.038 174.600 -0.751 0.000 1.162 127 S CA -0.707 57.168 58.200 -0.542 0.000 0.817 127 S CB -0.071 62.761 63.200 -0.613 0.000 1.141 127 S HN 0.371 nan 8.310 nan 0.000 0.477 128 I N -0.306 119.460 120.570 -1.341 0.000 2.916 128 I HA 0.161 4.253 4.170 -0.131 0.000 0.267 128 I C 1.371 177.174 176.117 -0.523 0.000 1.263 128 I CA 1.203 61.951 61.300 -0.921 0.000 1.471 128 I CB -0.742 36.558 38.000 -1.166 0.000 1.089 128 I HN 0.656 nan 8.210 nan 0.000 0.468 129 I N -1.097 119.201 120.570 -0.454 0.000 3.707 129 I HA 0.729 4.821 4.170 -0.131 0.000 0.330 129 I C 0.604 176.619 176.117 -0.171 0.000 1.572 129 I CA -0.245 60.898 61.300 -0.261 0.000 1.104 129 I CB -0.069 37.801 38.000 -0.216 0.000 1.240 129 I HN 0.239 nan 8.210 nan 0.000 0.475 130 G N 1.328 110.025 108.800 -0.171 0.000 2.660 130 G HA2 -0.189 3.692 3.960 -0.131 0.000 0.247 130 G HA3 -0.189 3.692 3.960 -0.131 0.000 0.247 130 G C -0.268 174.613 174.900 -0.033 0.000 1.328 130 G CA -0.421 44.630 45.100 -0.081 0.000 0.884 130 G HN 0.294 nan 8.290 nan 0.000 0.531 131 T N 1.007 115.571 114.554 0.017 0.000 2.871 131 T HA 0.572 4.844 4.350 -0.131 0.000 0.296 131 T C 0.757 175.509 174.700 0.086 0.000 0.998 131 T CA 1.728 63.868 62.100 0.067 0.000 1.162 131 T CB 0.512 69.414 68.868 0.058 0.000 0.947 131 T HN 2.166 nan 8.240 nan 0.000 0.536 132 A N 2.968 125.890 122.820 0.171 0.000 2.540 132 A HA 0.679 4.921 4.320 -0.131 0.000 0.291 132 A C -0.497 177.255 177.584 0.281 0.000 1.083 132 A CA -0.966 51.193 52.037 0.204 0.000 0.650 132 A CB 1.192 20.307 19.000 0.192 0.000 1.292 132 A HN 0.573 nan 8.150 nan 0.000 0.435 133 T N 1.580 116.256 114.554 0.204 0.000 2.770 133 T HA 0.707 4.978 4.350 -0.131 0.000 0.283 133 T C -0.816 173.983 174.700 0.166 0.000 0.988 133 T CA 0.170 62.308 62.100 0.064 0.000 0.957 133 T CB -0.163 68.715 68.868 0.016 0.000 0.930 133 T HN 1.070 nan 8.240 nan 0.000 0.443 137 Y N 1.704 121.791 120.300 -0.355 0.000 2.387 137 Y HA 0.603 5.079 4.550 -0.123 0.000 0.336 137 Y C -0.486 175.085 175.900 -0.548 0.000 1.067 137 Y CA -0.893 56.879 58.100 -0.546 0.000 1.114 137 Y CB 1.322 39.102 38.460 -1.133 0.000 1.208 137 Y HN 0.501 nan 8.280 nan 0.000 0.458 138 W N 0.547 121.831 121.300 -0.027 0.000 2.915 138 W HA 0.565 5.156 4.660 -0.114 0.000 0.337 138 W C -0.943 175.836 176.519 0.434 0.000 1.102 138 W CA -0.667 56.817 57.345 0.231 0.000 1.224 138 W CB 2.132 31.699 29.460 0.177 0.000 1.416 138 W HN 0.180 nan 8.180 nan 0.000 0.503 139 S N 1.672 117.880 115.700 0.848 0.000 2.779 139 S HA 0.544 4.935 4.470 -0.131 0.000 0.293 139 S C -1.240 173.832 174.600 0.786 0.000 1.150 139 S CA -0.616 58.088 58.200 0.839 0.000 1.057 139 S CB 0.927 64.609 63.200 0.804 0.000 1.021 139 S HN 0.199 nan 8.310 nan 0.000 0.485 140 V N 4.472 124.818 119.914 0.721 0.000 2.347 140 V HA 0.444 4.485 4.120 -0.131 0.000 0.280 140 V C 0.530 176.839 176.094 0.359 0.000 1.021 140 V CA -0.854 61.765 62.300 0.532 0.000 0.847 140 V CB 1.159 33.212 31.823 0.383 0.000 0.990 140 V HN 0.738 nan 8.190 nan 0.000 0.444 141 R N 3.767 124.313 120.500 0.078 0.000 2.449 141 R HA 0.184 4.446 4.340 -0.131 0.000 0.296 141 R C 1.254 177.526 176.300 -0.047 0.000 1.047 141 R CA -0.061 55.721 56.100 -0.531 0.000 1.018 141 R CB 0.438 30.405 30.300 -0.555 0.000 0.962 141 R HN 0.648 nan 8.270 nan 0.000 0.428 142 R N 2.125 122.578 120.500 -0.079 0.000 2.090 142 R HA -0.023 4.239 4.340 -0.131 0.000 0.228 142 R C 0.084 176.384 176.300 0.001 0.000 1.110 142 R CA 0.884 57.007 56.100 0.038 0.000 0.973 142 R CB 0.045 30.355 30.300 0.017 0.000 0.869 142 R HN 0.578 nan 8.270 nan 0.000 0.440 143 N N 1.641 120.324 118.700 -0.028 0.000 2.558 143 N HA 0.067 4.728 4.740 -0.131 0.000 0.233 143 N C -0.929 174.629 175.510 0.080 0.000 1.038 143 N CA 0.017 53.053 53.050 -0.023 0.000 0.934 143 N CB 0.601 39.075 38.487 -0.021 0.000 1.175 143 N HN 0.284 nan 8.380 nan 0.000 0.512 144 H N 1.919 120.938 119.070 -0.084 0.000 2.948 144 H HA 0.094 4.573 4.556 -0.129 0.000 0.351 144 H C 0.682 176.018 175.328 0.013 0.000 1.079 144 H CA 0.058 56.070 56.048 -0.060 0.000 1.407 144 H CB 0.872 30.554 29.762 -0.135 0.000 1.373 144 H HN 0.493 nan 8.280 nan 0.000 0.605 145 R N 0.227 120.844 120.500 0.196 0.000 2.692 145 R HA 0.337 4.598 4.340 -0.131 0.000 0.269 145 R C -1.054 175.381 176.300 0.225 0.000 1.030 145 R CA -0.901 55.302 56.100 0.172 0.000 0.882 145 R CB 1.087 31.473 30.300 0.143 0.000 1.250 145 R HN 0.365 nan 8.270 nan 0.000 0.465 146 S N -0.010 115.792 115.700 0.171 0.000 2.593 146 S HA 0.212 4.603 4.470 -0.131 0.000 0.236 146 S C -0.577 174.059 174.600 0.060 0.000 0.991 146 S CA 0.306 58.629 58.200 0.204 0.000 0.963 146 S CB 0.193 63.499 63.200 0.177 0.000 0.865 146 S HN 0.660 nan 8.310 nan 0.000 0.488 147 S N -0.682 114.885 115.700 -0.221 0.000 2.578 147 S HA 0.825 5.216 4.470 -0.131 0.000 0.272 147 S C -0.418 173.689 174.600 -0.822 0.000 1.145 147 S CA -0.126 57.652 58.200 -0.703 0.000 0.835 147 S CB 1.262 64.277 63.200 -0.307 0.000 1.104 147 S HN 0.628 nan 8.310 nan 0.000 0.458 148 G N 0.615 108.820 108.800 -0.990 0.000 2.339 148 G HA2 0.450 4.331 3.960 -0.131 0.000 0.275 148 G HA3 0.450 4.331 3.960 -0.131 0.000 0.275 148 G C -1.065 173.693 174.900 -0.237 0.000 1.323 148 G CA -0.008 44.824 45.100 -0.446 0.000 0.927 148 G HN 1.772 nan 8.290 nan 0.000 0.486 149 S N -1.447 114.287 115.700 0.057 0.000 2.526 149 S HA 0.722 5.114 4.470 -0.131 0.000 0.293 149 S C -0.911 173.840 174.600 0.252 0.000 1.092 149 S CA -0.461 57.844 58.200 0.175 0.000 0.980 149 S CB 1.750 65.007 63.200 0.095 0.000 1.048 149 S HN 1.350 nan 8.310 nan 0.000 0.483 150 V N 5.353 125.418 119.914 0.252 0.000 2.376 150 V HA 0.424 4.466 4.120 -0.131 0.000 0.287 150 V C -0.149 175.975 176.094 0.050 0.000 1.015 150 V CA -1.011 61.390 62.300 0.168 0.000 0.834 150 V CB 1.435 33.340 31.823 0.137 0.000 1.001 150 V HN 0.892 nan 8.190 nan 0.000 0.428 151 N N 3.518 122.224 118.700 0.010 0.000 2.555 151 N HA 0.026 4.688 4.740 -0.131 0.000 0.244 151 N C 1.546 176.957 175.510 -0.165 0.000 1.114 151 N CA 0.535 53.543 53.050 -0.070 0.000 0.963 151 N CB 1.484 39.924 38.487 -0.078 0.000 1.276 151 N HN 0.840 nan 8.380 nan 0.000 0.510 152 T N 0.702 115.105 114.554 -0.252 0.000 2.778 152 T HA -0.211 4.061 4.350 -0.131 0.000 0.269 152 T C 1.785 175.971 174.700 -0.856 0.000 1.050 152 T CA 1.304 63.034 62.100 -0.618 0.000 1.137 152 T CB -0.239 68.278 68.868 -0.585 0.000 0.860 152 T HN 0.357 nan 8.240 nan 0.000 0.468 153 A N 2.797 125.378 122.820 -0.400 0.000 1.940 153 A HA -0.182 4.060 4.320 -0.131 0.000 0.219 153 A C 2.380 179.762 177.584 -0.336 0.000 1.176 153 A CA 1.836 53.723 52.037 -0.250 0.000 0.631 153 A CB -0.867 18.065 19.000 -0.114 0.000 0.814 153 A HN 0.564 nan 8.150 nan 0.000 0.446 154 N N -0.271 118.202 118.700 -0.378 0.000 2.104 154 N HA -0.165 4.496 4.740 -0.131 0.000 0.190 154 N C 1.476 176.588 175.510 -0.663 0.000 1.024 154 N CA 1.987 54.766 53.050 -0.452 0.000 0.853 154 N CB -0.692 37.503 38.487 -0.486 0.000 1.008 154 N HN 0.767 nan 8.380 nan 0.000 0.424 155 H N -0.669 117.940 119.070 -0.770 0.000 2.363 155 H HA 0.081 4.558 4.556 -0.131 0.000 0.301 155 H C 1.517 176.015 175.328 -1.383 0.000 1.074 155 H CA 1.010 56.384 56.048 -1.123 0.000 1.354 155 H CB -0.240 28.737 29.762 -1.309 0.000 1.397 155 H HN 0.131 nan 8.280 nan 0.000 0.516 156 F N 0.724 120.158 119.950 -0.860 0.000 2.134 156 F HA -0.108 4.353 4.527 -0.109 0.000 0.299 156 F C 1.975 177.598 175.800 -0.296 0.000 1.097 156 F CA 1.042 58.695 58.000 -0.578 0.000 1.264 156 F CB -1.003 37.783 39.000 -0.356 0.000 1.001 156 F HN 0.204 nan 8.300 nan 0.000 0.479 157 N N -0.055 118.579 118.700 -0.110 0.000 2.188 157 N HA -0.106 4.555 4.740 -0.131 0.000 0.184 157 N C 2.021 177.483 175.510 -0.080 0.000 1.018 157 N CA 0.868 53.873 53.050 -0.075 0.000 0.858 157 N CB -0.241 38.185 38.487 -0.102 0.000 0.989 157 N HN 0.227 nan 8.380 nan 0.000 0.426 158 A N 0.977 123.691 122.820 -0.176 0.000 1.877 158 A HA -0.138 4.103 4.320 -0.131 0.000 0.216 158 A C 1.531 179.169 177.584 0.090 0.000 1.186 158 A CA 1.015 52.999 52.037 -0.087 0.000 0.620 158 A CB -0.778 18.126 19.000 -0.159 0.000 0.822 158 A HN 0.384 nan 8.150 nan 0.000 0.443 159 W N -0.272 121.004 121.300 -0.041 0.000 2.338 159 W HA -0.075 4.497 4.660 -0.145 0.000 0.304 159 W C 2.815 179.261 176.519 -0.122 0.000 1.212 159 W CA 0.726 58.008 57.345 -0.106 0.000 1.264 159 W CB -1.419 27.976 29.460 -0.108 0.000 1.142 159 W HN 0.443 nan 8.180 nan 0.000 0.512 160 A N 0.125 123.042 122.820 0.163 0.000 1.908 160 A HA -0.275 3.967 4.320 -0.131 0.000 0.218 160 A C 1.989 179.595 177.584 0.037 0.000 1.181 160 A CA 2.270 54.352 52.037 0.075 0.000 0.627 160 A CB -0.951 18.082 19.000 0.055 0.000 0.818 160 A HN 0.296 nan 8.150 nan 0.000 0.445 161 Q N -0.430 119.389 119.800 0.032 0.000 2.170 161 Q HA -0.149 4.112 4.340 -0.131 0.000 0.203 161 Q C 1.587 177.594 176.000 0.012 0.000 0.976 161 Q CA 1.700 57.511 55.803 0.013 0.000 0.858 161 Q CB -0.185 28.555 28.738 0.003 0.000 0.907 161 Q HN 0.613 nan 8.270 nan 0.000 0.433 162 Q N -0.968 118.844 119.800 0.020 0.000 2.322 162 Q HA 0.217 4.479 4.340 -0.131 0.000 0.203 162 Q C 0.467 176.450 176.000 -0.028 0.000 0.923 162 Q CA 0.647 56.448 55.803 -0.003 0.000 0.949 162 Q CB 0.490 29.227 28.738 -0.002 0.000 1.039 162 Q HN 0.545 nan 8.270 nan 0.000 0.496 163 G N 1.195 109.985 108.800 -0.016 0.000 2.160 163 G HA2 -0.246 3.635 3.960 -0.131 0.000 0.244 163 G HA3 -0.246 3.635 3.960 -0.131 0.000 0.244 163 G C -0.037 174.835 174.900 -0.046 0.000 1.022 163 G CA -0.105 44.985 45.100 -0.018 0.000 0.741 163 G HN 0.340 nan 8.290 nan 0.000 0.508 164 L N 1.911 123.071 121.223 -0.105 0.000 2.360 164 L HA 0.377 4.639 4.340 -0.131 0.000 0.265 164 L C 1.067 177.941 176.870 0.006 0.000 1.066 164 L CA -0.338 54.334 54.840 -0.281 0.000 0.929 164 L CB 1.046 42.539 42.059 -0.945 0.000 1.306 164 L HN 0.252 nan 8.230 nan 0.000 0.434 165 T N 3.376 118.011 114.554 0.136 0.000 2.919 165 T HA 0.408 4.679 4.350 -0.131 0.000 0.302 165 T C -0.179 174.661 174.700 0.233 0.000 1.031 165 T CA 0.017 62.210 62.100 0.155 0.000 1.127 165 T CB 0.370 69.295 68.868 0.095 0.000 0.952 165 T HN 0.314 nan 8.240 nan 0.000 0.540 166 L N 4.009 125.302 121.223 0.116 0.000 2.329 166 L HA 0.636 4.897 4.340 -0.131 0.000 0.279 166 L C 1.139 177.985 176.870 -0.040 0.000 1.014 166 L CA -0.933 53.920 54.840 0.022 0.000 0.814 166 L CB 1.761 43.740 42.059 -0.134 0.000 1.257 166 L HN 0.889 nan 8.230 nan 0.000 0.424 167 G N 1.110 109.878 108.800 -0.053 0.000 2.582 167 G HA2 0.222 4.103 3.960 -0.131 0.000 0.232 167 G HA3 0.222 4.103 3.960 -0.131 0.000 0.232 167 G C -0.382 174.469 174.900 -0.082 0.000 1.458 167 G CA -0.276 44.791 45.100 -0.055 0.000 1.062 167 G HN 0.454 nan 8.290 nan 0.000 0.566 168 T N 2.529 117.039 114.554 -0.073 0.000 2.814 168 T HA 0.294 4.565 4.350 -0.131 0.000 0.297 168 T C 0.641 175.287 174.700 -0.089 0.000 0.956 168 T CA -0.278 61.774 62.100 -0.079 0.000 1.123 168 T CB 0.599 69.426 68.868 -0.068 0.000 0.902 168 T HN 0.125 nan 8.240 nan 0.000 0.528 169 M N 3.483 123.026 119.600 -0.095 0.000 2.248 169 M HA 0.158 4.559 4.480 -0.131 0.000 0.345 169 M C 0.546 176.795 176.300 -0.085 0.000 1.243 169 M CA 0.108 55.358 55.300 -0.082 0.000 1.090 169 M CB -0.164 32.394 32.600 -0.071 0.000 1.683 169 M HN 0.699 nan 8.290 nan 0.000 0.450 170 D N 1.451 121.786 120.400 -0.107 0.000 2.443 170 D HA 0.335 4.897 4.640 -0.131 0.000 0.249 170 D C -0.652 175.562 176.300 -0.143 0.000 1.218 170 D CA -0.228 53.672 54.000 -0.166 0.000 1.108 170 D CB 0.456 41.095 40.800 -0.267 0.000 1.197 170 D HN 0.461 nan 8.370 nan 0.000 0.600 171 Y N 0.146 120.317 120.300 -0.215 0.000 2.459 171 Y HA 0.339 4.821 4.550 -0.113 0.000 0.349 171 Y C -0.376 175.493 175.900 -0.052 0.000 1.266 171 Y CA -0.543 57.410 58.100 -0.245 0.000 1.483 171 Y CB 0.134 38.333 38.460 -0.434 0.000 1.362 171 Y HN 0.243 nan 8.280 nan 0.000 0.628 172 Q N 3.661 123.700 119.800 0.398 0.000 2.334 172 Q HA 0.581 4.843 4.340 -0.131 0.000 0.249 172 Q C -1.684 174.643 176.000 0.545 0.000 0.909 172 Q CA -0.563 55.475 55.803 0.391 0.000 0.823 172 Q CB 1.367 30.341 28.738 0.394 0.000 1.353 172 Q HN 0.902 nan 8.270 nan 0.000 0.433 173 I N -0.790 120.045 120.570 0.443 0.000 3.264 173 I HA 0.715 4.806 4.170 -0.131 0.000 0.315 173 I C -1.136 175.176 176.117 0.325 0.000 1.154 173 I CA -1.297 60.238 61.300 0.391 0.000 0.962 173 I CB 2.203 40.377 38.000 0.291 0.000 1.265 173 I HN 0.203 nan 8.210 nan 0.000 0.463 174 V N 2.623 122.703 119.914 0.276 0.000 2.347 174 V HA 0.786 4.828 4.120 -0.131 0.000 0.280 174 V C 0.331 176.582 176.094 0.261 0.000 1.021 174 V CA -0.094 62.347 62.300 0.236 0.000 0.847 174 V CB 0.722 32.694 31.823 0.247 0.000 0.990 174 V HN 0.910 nan 8.190 nan 0.000 0.444 175 A N 4.864 127.818 122.820 0.222 0.000 2.423 175 A HA 0.919 5.160 4.320 -0.131 0.000 0.304 175 A C -1.018 176.692 177.584 0.211 0.000 1.104 175 A CA -0.622 51.534 52.037 0.198 0.000 0.757 175 A CB 2.078 21.162 19.000 0.139 0.000 1.313 175 A HN 0.540 nan 8.150 nan 0.000 0.423 176 V N 1.911 121.991 119.914 0.277 0.000 2.417 176 V HA 0.472 4.514 4.120 -0.131 0.000 0.291 176 V C -0.021 176.072 176.094 -0.002 0.000 1.024 176 V CA -0.457 61.981 62.300 0.231 0.000 0.861 176 V CB 1.419 33.511 31.823 0.448 0.000 0.985 176 V HN 0.925 nan 8.190 nan 0.000 0.436 177 E N 2.759 122.858 120.200 -0.168 0.000 2.244 177 E HA 0.765 5.036 4.350 -0.131 0.000 0.266 177 E C -0.440 175.690 176.600 -0.782 0.000 0.914 177 E CA -0.349 55.740 56.400 -0.519 0.000 0.794 177 E CB 2.536 32.088 29.700 -0.246 0.000 1.210 177 E HN 0.780 nan 8.360 nan 0.000 0.414 181 S N -1.153 114.759 115.700 0.355 0.000 2.800 181 S HA 0.912 5.304 4.470 -0.131 0.000 0.293 181 S C -0.856 174.000 174.600 0.427 0.000 1.209 181 S CA -0.742 57.682 58.200 0.372 0.000 0.884 181 S CB 2.503 65.961 63.200 0.430 0.000 1.244 181 S HN 0.020 nan 8.310 nan 0.000 0.540 182 S N -1.313 114.467 115.700 0.133 0.000 2.632 182 S HA 1.031 5.422 4.470 -0.131 0.000 0.289 182 S C -0.089 173.902 174.600 -1.015 0.000 1.115 182 S CA -0.121 57.841 58.200 -0.397 0.000 0.889 182 S CB 1.431 64.497 63.200 -0.223 0.000 1.116 182 S HN 1.792 nan 8.310 nan 0.000 0.486 183 G N 0.639 108.449 108.800 -1.650 0.000 2.341 183 G HA2 0.484 4.365 3.960 -0.131 0.000 0.293 183 G HA3 0.484 4.365 3.960 -0.131 0.000 0.293 183 G C -1.491 172.548 174.900 -1.435 0.000 1.298 183 G CA -0.052 44.082 45.100 -1.610 0.000 0.868 183 G HN 1.346 nan 8.290 nan 0.000 0.540 184 S N -1.479 113.765 115.700 -0.761 0.000 2.550 184 S HA 1.034 5.425 4.470 -0.131 0.000 0.270 184 S C -0.495 174.172 174.600 0.112 0.000 1.145 184 S CA 0.257 58.351 58.200 -0.177 0.000 0.852 184 S CB 1.737 64.850 63.200 -0.146 0.000 1.119 184 S HN 2.650 nan 8.310 nan 0.000 0.465 185 A N 0.584 123.558 122.820 0.257 0.000 2.605 185 A HA 0.876 5.118 4.320 -0.131 0.000 0.294 185 A C -0.877 176.757 177.584 0.083 0.000 1.062 185 A CA -0.550 51.647 52.037 0.266 0.000 0.682 185 A CB 1.438 20.756 19.000 0.530 0.000 1.278 185 A HN 1.467 nan 8.150 nan 0.000 0.410 186 S N 1.218 116.906 115.700 -0.019 0.000 2.736 186 S HA 0.670 5.061 4.470 -0.131 0.000 0.285 186 S C -1.326 173.129 174.600 -0.243 0.000 1.163 186 S CA -0.481 57.615 58.200 -0.172 0.000 1.025 186 S CB 0.259 63.397 63.200 -0.103 0.000 1.030 186 S HN 0.611 nan 8.310 nan 0.000 0.486 187 I N 3.545 123.788 120.570 -0.546 0.000 2.582 187 I HA 0.423 4.514 4.170 -0.131 0.000 0.292 187 I C -0.106 175.784 176.117 -0.377 0.000 1.066 187 I CA -0.488 60.541 61.300 -0.451 0.000 1.053 187 I CB 1.976 39.637 38.000 -0.565 0.000 1.241 187 I HN 0.462 nan 8.210 nan 0.000 0.421 188 T N 5.061 119.537 114.554 -0.129 0.000 2.779 188 T HA 0.601 4.872 4.350 -0.131 0.000 0.280 188 T C -0.047 174.664 174.700 0.018 0.000 0.987 188 T CA -0.389 61.665 62.100 -0.077 0.000 0.966 188 T CB 1.891 70.725 68.868 -0.055 0.000 0.933 188 T HN 0.241 nan 8.240 nan 0.000 0.442 189 V N 3.333 123.230 119.914 -0.029 0.000 2.630 189 V HA 0.883 4.925 4.120 -0.131 0.000 0.305 189 V C 0.195 176.273 176.094 -0.027 0.000 1.046 189 V CA -0.608 61.720 62.300 0.047 0.000 0.934 189 V CB 1.812 33.638 31.823 0.005 0.000 1.003 189 V HN 1.098 nan 8.190 nan 0.000 0.451 190 S N 0.000 115.864 115.700 0.273 0.000 2.498 190 S HA 0.000 4.391 4.470 -0.131 0.000 0.327 190 S CA 0.000 58.455 58.200 0.425 0.000 1.107 190 S CB 0.000 63.364 63.200 0.274 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517