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 3l02_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHFLNTQDW SRAELDALLT QAALFKRNKL GSELKGKSIA LVFFNPSMRT DATA SEQUENCE RTSFELGAFQ LGGHAVVLQP GKDAWPIEFN LGTVMDGDTA EHIAEVARVL DATA SEQUENCE GRYVDLIGVR AFPKFVDWSK DREDQVLKSF AKYSPVPVIN METITHPCQE DATA SEQUENCE LAHALALQEH FGTPDLRGKK YVLTWTYHPK PLNTAVANSA LTIATRMGMD DATA SEQUENCE VTLLCPTPDY ILDERYMDWA AQNVAESGGS LQVSHDIDSA YAGADVVYAK DATA SEQUENCE SWGALPFFGN WEPEKPIRDQ YQHFIVDERK MALTNNGVFS HCLPLRRNVX DATA SEQUENCE ATDAVMDSPN CIAIDEAENR LHVQKAIMAA LV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.691 176.870 -0.298 0.000 1.165 3 L CA 0.000 54.733 54.840 -0.178 0.000 0.813 3 L CB 0.000 41.950 42.059 -0.182 0.000 0.961 4 K N 3.668 123.907 120.400 -0.270 0.000 2.201 4 K HA 0.639 4.959 4.320 -0.000 0.000 0.278 4 K C -0.757 175.724 176.600 -0.199 0.000 1.027 4 K CA -0.141 56.014 56.287 -0.221 0.000 0.909 4 K CB 0.519 32.911 32.500 -0.181 0.000 1.062 4 K HN 0.603 nan 8.250 nan 0.000 0.465 5 H N 1.932 121.127 119.070 0.209 0.000 2.896 5 H HA 0.386 4.942 4.556 -0.000 0.000 0.318 5 H C -1.109 174.571 175.328 0.587 0.000 1.409 5 H CA -0.700 55.537 56.048 0.314 0.000 1.328 5 H CB 1.088 30.979 29.762 0.214 0.000 1.940 5 H HN 0.496 nan 8.280 nan 0.000 0.665 6 F N 2.112 122.346 119.950 0.473 0.000 2.660 6 F HA 0.261 4.788 4.527 -0.000 0.000 0.352 6 F C -0.227 175.691 175.800 0.196 0.000 1.257 6 F CA -0.253 57.944 58.000 0.328 0.000 1.200 6 F CB -0.335 38.745 39.000 0.132 0.000 1.473 6 F HN 0.275 nan 8.300 nan 0.000 0.561 7 L N 1.487 122.685 121.223 -0.042 0.000 2.221 7 L HA 0.268 4.608 4.340 -0.000 0.000 0.202 7 L C 0.333 177.072 176.870 -0.217 0.000 1.074 7 L CA 0.413 55.207 54.840 -0.077 0.000 0.795 7 L CB -0.091 41.986 42.059 0.030 0.000 0.960 7 L HN 0.291 nan 8.230 nan 0.000 0.458 8 N N -1.270 117.251 118.700 -0.298 0.000 2.405 8 N HA 0.110 4.849 4.740 -0.000 0.000 0.274 8 N C 0.437 175.720 175.510 -0.377 0.000 1.170 8 N CA 0.260 53.145 53.050 -0.273 0.000 0.848 8 N CB 2.052 40.527 38.487 -0.020 0.000 1.629 8 N HN -0.105 nan 8.380 nan 0.000 0.481 9 T N -1.495 112.851 114.554 -0.346 0.000 2.962 9 T HA -0.161 4.189 4.350 -0.000 0.000 0.270 9 T C 1.482 176.124 174.700 -0.096 0.000 1.088 9 T CA 1.197 63.158 62.100 -0.232 0.000 1.127 9 T CB 0.167 68.973 68.868 -0.104 0.000 0.883 9 T HN 0.376 nan 8.240 nan 0.000 0.493 10 Q N 1.610 121.278 119.800 -0.221 0.000 2.170 10 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 10 Q C 1.577 177.441 176.000 -0.228 0.000 0.976 10 Q CA 1.653 57.225 55.803 -0.385 0.000 0.858 10 Q CB -0.524 27.584 28.738 -1.051 0.000 0.907 10 Q HN 0.566 nan 8.270 nan 0.000 0.433 11 D N -1.338 119.021 120.400 -0.068 0.000 2.348 11 D HA -0.071 4.569 4.640 -0.000 0.000 0.216 11 D C -0.481 175.919 176.300 0.166 0.000 0.970 11 D CA 0.398 54.430 54.000 0.053 0.000 0.889 11 D CB -0.009 40.873 40.800 0.136 0.000 0.912 11 D HN 0.215 nan 8.370 nan 0.000 0.524 12 W N 1.443 122.695 121.300 -0.080 0.000 2.516 12 W HA 0.296 4.956 4.660 -0.000 0.000 0.343 12 W C 0.814 177.314 176.519 -0.033 0.000 1.094 12 W CA -1.092 56.242 57.345 -0.017 0.000 1.250 12 W CB 0.708 30.202 29.460 0.056 0.000 1.308 12 W HN -0.319 nan 8.180 nan 0.000 0.588 13 S N 1.341 117.139 115.700 0.163 0.000 2.614 13 S HA 0.221 4.691 4.470 -0.000 0.000 0.265 13 S C 1.208 175.881 174.600 0.122 0.000 1.303 13 S CA -0.411 57.841 58.200 0.086 0.000 1.000 13 S CB 1.390 64.609 63.200 0.031 0.000 0.935 13 S HN 0.512 nan 8.310 nan 0.000 0.551 14 R N 1.229 121.769 120.500 0.067 0.000 2.096 14 R HA 0.009 4.349 4.340 -0.000 0.000 0.235 14 R C 2.274 178.616 176.300 0.070 0.000 1.127 14 R CA 1.974 58.109 56.100 0.059 0.000 0.968 14 R CB -1.489 28.828 30.300 0.028 0.000 0.861 14 R HN 0.838 nan 8.270 nan 0.000 0.440 15 A N 0.433 123.290 122.820 0.062 0.000 1.898 15 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 15 A C 1.983 179.625 177.584 0.097 0.000 1.181 15 A CA 1.634 53.706 52.037 0.058 0.000 0.620 15 A CB -0.446 18.575 19.000 0.036 0.000 0.819 15 A HN 0.532 nan 8.150 nan 0.000 0.442 16 E N -0.049 120.242 120.200 0.151 0.000 2.047 16 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 16 E C 1.983 178.765 176.600 0.302 0.000 0.987 16 E CA 1.106 57.667 56.400 0.268 0.000 0.799 16 E CB -0.318 29.613 29.700 0.386 0.000 0.752 16 E HN 0.596 nan 8.360 nan 0.000 0.449 17 L N 1.330 122.712 121.223 0.264 0.000 2.042 17 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 17 L C 2.071 178.989 176.870 0.080 0.000 1.076 17 L CA 1.091 56.019 54.840 0.147 0.000 0.749 17 L CB -0.482 41.641 42.059 0.107 0.000 0.893 17 L HN 0.118 nan 8.230 nan 0.000 0.432 18 D N 0.114 120.558 120.400 0.073 0.000 2.117 18 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 18 D C 2.221 178.543 176.300 0.036 0.000 0.987 18 D CA 1.536 55.560 54.000 0.041 0.000 0.829 18 D CB -0.047 40.773 40.800 0.033 0.000 0.961 18 D HN 0.314 nan 8.370 nan 0.000 0.460 19 A N 0.543 123.398 122.820 0.058 0.000 1.933 19 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 19 A C 2.395 180.000 177.584 0.035 0.000 1.175 19 A CA 0.827 52.891 52.037 0.045 0.000 0.628 19 A CB -0.700 18.342 19.000 0.070 0.000 0.814 19 A HN 0.200 nan 8.150 nan 0.000 0.444 20 L N -0.698 120.557 121.223 0.054 0.000 1.994 20 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 20 L C 2.582 179.443 176.870 -0.015 0.000 1.071 20 L CA 1.299 56.143 54.840 0.007 0.000 0.745 20 L CB -0.544 41.480 42.059 -0.059 0.000 0.892 20 L HN 0.384 nan 8.230 nan 0.000 0.431 21 L N -0.928 120.288 121.223 -0.010 0.000 2.127 21 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 21 L C 2.530 179.390 176.870 -0.016 0.000 1.089 21 L CA 1.388 56.221 54.840 -0.011 0.000 0.757 21 L CB -0.755 41.300 42.059 -0.007 0.000 0.899 21 L HN 0.303 nan 8.230 nan 0.000 0.434 22 T N -1.555 112.987 114.554 -0.021 0.000 2.857 22 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 22 T C 1.821 176.476 174.700 -0.075 0.000 1.048 22 T CA 1.098 63.174 62.100 -0.040 0.000 1.139 22 T CB -0.015 68.833 68.868 -0.034 0.000 0.874 22 T HN 0.186 nan 8.240 nan 0.000 0.455 23 Q N 1.357 121.106 119.800 -0.085 0.000 2.224 23 Q HA 0.165 4.505 4.340 -0.000 0.000 0.203 23 Q C 2.143 178.059 176.000 -0.141 0.000 0.970 23 Q CA 1.502 57.195 55.803 -0.184 0.000 0.865 23 Q CB -0.563 28.080 28.738 -0.157 0.000 0.922 23 Q HN 0.471 nan 8.270 nan 0.000 0.445 24 A N 0.176 122.997 122.820 0.001 0.000 1.898 24 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 24 A C 2.272 179.883 177.584 0.044 0.000 1.181 24 A CA 1.590 53.690 52.037 0.105 0.000 0.620 24 A CB -1.042 18.002 19.000 0.073 0.000 0.819 24 A HN 0.496 nan 8.150 nan 0.000 0.442 25 A N -0.453 122.352 122.820 -0.026 0.000 1.930 25 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 25 A C 2.198 179.730 177.584 -0.086 0.000 1.175 25 A CA 1.425 53.425 52.037 -0.062 0.000 0.627 25 A CB -0.535 18.433 19.000 -0.053 0.000 0.815 25 A HN 0.525 nan 8.150 nan 0.000 0.443 26 L N -1.781 119.376 121.223 -0.111 0.000 2.027 26 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 26 L C 2.427 179.239 176.870 -0.096 0.000 1.074 26 L CA 1.452 56.203 54.840 -0.148 0.000 0.745 26 L CB -0.304 41.604 42.059 -0.251 0.000 0.898 26 L HN 0.489 nan 8.230 nan 0.000 0.433 27 F N 0.155 120.076 119.950 -0.049 0.000 2.216 27 F HA -0.280 4.247 4.527 -0.000 0.000 0.300 27 F C 2.613 178.366 175.800 -0.078 0.000 1.085 27 F CA 1.124 59.108 58.000 -0.026 0.000 1.326 27 F CB -0.037 38.977 39.000 0.024 0.000 1.027 27 F HN 0.069 nan 8.300 nan 0.000 0.497 28 K N 0.516 120.878 120.400 -0.063 0.000 2.211 28 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 28 K C 2.005 178.494 176.600 -0.185 0.000 1.050 28 K CA 0.955 56.968 56.287 -0.458 0.000 0.945 28 K CB 0.067 32.166 32.500 -0.668 0.000 0.732 28 K HN 0.221 nan 8.250 nan 0.000 0.451 29 R N -0.159 120.291 120.500 -0.084 0.000 2.127 29 R HA 0.068 4.408 4.340 -0.000 0.000 0.217 29 R C 0.011 176.310 176.300 -0.001 0.000 1.074 29 R CA 0.570 56.643 56.100 -0.045 0.000 0.991 29 R CB 0.195 30.468 30.300 -0.045 0.000 0.895 29 R HN 0.098 nan 8.270 nan 0.000 0.450 30 N N 1.329 120.052 118.700 0.039 0.000 2.682 30 N HA 0.046 4.786 4.740 -0.000 0.000 0.252 30 N C 0.111 175.710 175.510 0.148 0.000 1.081 30 N CA -0.075 53.019 53.050 0.073 0.000 0.844 30 N CB 1.655 40.178 38.487 0.061 0.000 1.167 30 N HN 0.208 nan 8.380 nan 0.000 0.523 31 K N 0.589 121.053 120.400 0.106 0.000 2.097 31 K HA 0.028 4.347 4.320 -0.000 0.000 0.205 31 K C 0.450 177.071 176.600 0.036 0.000 1.050 31 K CA 0.637 56.984 56.287 0.100 0.000 0.938 31 K CB 0.218 32.772 32.500 0.090 0.000 0.718 31 K HN 0.255 nan 8.250 nan 0.000 0.442 32 L N 1.393 122.630 121.223 0.024 0.000 2.350 32 L HA 0.407 4.747 4.340 -0.000 0.000 0.275 32 L C 0.511 177.389 176.870 0.013 0.000 1.099 32 L CA -0.373 54.449 54.840 -0.030 0.000 0.808 32 L CB 1.464 43.497 42.059 -0.044 0.000 1.149 32 L HN 0.381 nan 8.230 nan 0.000 0.442 33 G N 0.240 109.026 108.800 -0.023 0.000 2.706 33 G HA2 0.431 4.391 3.960 -0.000 0.000 0.307 33 G HA3 0.431 4.391 3.960 -0.000 0.000 0.307 33 G C -0.475 174.423 174.900 -0.004 0.000 1.307 33 G CA 0.200 45.324 45.100 0.039 0.000 0.790 33 G HN 0.511 nan 8.290 nan 0.000 0.503 34 S N -1.476 114.244 115.700 0.033 0.000 2.900 34 S HA 0.206 4.676 4.470 -0.000 0.000 0.253 34 S C 0.770 175.392 174.600 0.037 0.000 1.029 34 S CA 0.157 58.366 58.200 0.015 0.000 1.096 34 S CB 0.967 64.176 63.200 0.015 0.000 1.067 34 S HN 0.377 nan 8.310 nan 0.000 0.610 35 E N 1.863 122.105 120.200 0.069 0.000 2.209 35 E HA 0.078 4.428 4.350 -0.000 0.000 0.196 35 E C 0.857 177.492 176.600 0.057 0.000 0.993 35 E CA 1.022 57.475 56.400 0.089 0.000 0.819 35 E CB -0.265 29.536 29.700 0.167 0.000 0.745 35 E HN 0.609 nan 8.360 nan 0.000 0.477 36 L N 0.234 121.474 121.223 0.028 0.000 3.110 36 L HA 0.227 4.567 4.340 -0.000 0.000 0.266 36 L C 0.217 177.104 176.870 0.028 0.000 1.257 36 L CA -0.438 54.421 54.840 0.032 0.000 1.038 36 L CB 0.309 42.382 42.059 0.023 0.000 1.395 36 L HN -0.113 nan 8.230 nan 0.000 0.566 37 K N 1.146 121.559 120.400 0.022 0.000 2.436 37 K HA 0.207 4.527 4.320 -0.000 0.000 0.282 37 K C 1.269 177.888 176.600 0.032 0.000 1.044 37 K CA 1.028 57.326 56.287 0.018 0.000 1.028 37 K CB 0.424 32.931 32.500 0.012 0.000 0.919 37 K HN 0.326 nan 8.250 nan 0.000 0.474 38 G N 3.098 111.921 108.800 0.039 0.000 2.184 38 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 38 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 38 G C -0.048 174.886 174.900 0.057 0.000 0.975 38 G CA 0.314 45.441 45.100 0.044 0.000 0.642 38 G HN 0.532 nan 8.290 nan 0.000 0.536 39 K N 0.467 120.906 120.400 0.065 0.000 2.148 39 K HA 0.798 5.117 4.320 -0.000 0.000 0.239 39 K C 0.520 177.183 176.600 0.104 0.000 1.018 39 K CA 0.266 56.600 56.287 0.078 0.000 0.923 39 K CB 1.538 34.081 32.500 0.072 0.000 1.117 39 K HN 0.854 nan 8.250 nan 0.000 0.477 40 S N -0.799 114.967 115.700 0.111 0.000 2.596 40 S HA 0.674 5.144 4.470 -0.000 0.000 0.270 40 S C -0.905 173.763 174.600 0.114 0.000 1.155 40 S CA -0.961 57.321 58.200 0.137 0.000 0.827 40 S CB 1.350 64.648 63.200 0.163 0.000 1.130 40 S HN 0.583 nan 8.310 nan 0.000 0.467 41 I N 0.804 121.435 120.570 0.102 0.000 2.619 41 I HA 0.746 4.915 4.170 -0.000 0.000 0.292 41 I C -0.890 175.251 176.117 0.039 0.000 1.100 41 I CA -1.045 60.291 61.300 0.061 0.000 1.043 41 I CB 1.854 39.877 38.000 0.038 0.000 1.239 41 I HN 1.075 nan 8.210 nan 0.000 0.420 42 A N 8.260 131.092 122.820 0.020 0.000 2.252 42 A HA 0.631 4.950 4.320 -0.000 0.000 0.309 42 A C -0.921 176.594 177.584 -0.114 0.000 1.285 42 A CA -0.493 51.547 52.037 0.005 0.000 0.900 42 A CB 0.334 19.371 19.000 0.062 0.000 1.157 42 A HN 0.699 nan 8.150 nan 0.000 0.536 43 L N 4.063 125.210 121.223 -0.127 0.000 2.272 43 L HA 0.320 4.660 4.340 -0.000 0.000 0.284 43 L C -0.705 175.969 176.870 -0.325 0.000 1.045 43 L CA -0.613 54.052 54.840 -0.292 0.000 0.842 43 L CB 1.087 43.092 42.059 -0.090 0.000 1.224 43 L HN 0.415 nan 8.230 nan 0.000 0.430 44 V N 3.699 123.321 119.914 -0.486 0.000 2.348 44 V HA 0.301 4.421 4.120 -0.000 0.000 0.270 44 V C -0.240 175.502 176.094 -0.587 0.000 1.037 44 V CA -0.207 61.846 62.300 -0.411 0.000 0.872 44 V CB 0.620 32.266 31.823 -0.294 0.000 1.002 44 V HN 0.348 nan 8.190 nan 0.000 0.464 45 F N 4.476 124.263 119.950 -0.272 0.000 2.388 45 F HA 0.519 5.046 4.527 -0.000 0.000 0.358 45 F C 0.536 176.156 175.800 -0.300 0.000 1.122 45 F CA -0.621 57.250 58.000 -0.215 0.000 1.056 45 F CB 1.358 40.263 39.000 -0.159 0.000 1.155 45 F HN 0.372 nan 8.300 nan 0.000 0.461 46 F N 1.191 121.151 119.950 0.018 0.000 2.727 46 F HA 0.224 4.751 4.527 -0.000 0.000 0.302 46 F C 0.225 175.971 175.800 -0.091 0.000 1.097 46 F CA -0.192 57.806 58.000 -0.004 0.000 1.330 46 F CB -0.079 38.918 39.000 -0.005 0.000 1.084 46 F HN 0.349 nan 8.300 nan 0.000 0.578 47 N N -1.451 117.226 118.700 -0.038 0.000 2.647 47 N HA 0.397 5.137 4.740 -0.000 0.000 0.266 47 N C -2.746 172.663 175.510 -0.168 0.000 1.373 47 N CA -1.742 51.148 53.050 -0.267 0.000 0.807 47 N CB 0.821 38.691 38.487 -1.029 0.000 1.513 47 N HN -0.352 nan 8.380 nan 0.000 0.505 48 P HA 0.222 nan 4.420 nan 0.000 0.270 48 P C -0.961 176.295 177.300 -0.074 0.000 1.227 48 P CA -0.078 62.967 63.100 -0.092 0.000 0.788 48 P CB 0.588 32.276 31.700 -0.020 0.000 0.926 49 S N 0.617 116.234 115.700 -0.138 0.000 2.606 49 S HA 0.434 4.904 4.470 -0.000 0.000 0.290 49 S C -0.411 174.103 174.600 -0.143 0.000 1.103 49 S CA -0.593 57.546 58.200 -0.102 0.000 0.870 49 S CB 0.475 63.570 63.200 -0.175 0.000 1.077 49 S HN 0.398 nan 8.310 nan 0.000 0.448 50 M N 3.189 122.769 119.600 -0.033 0.000 2.902 50 M HA 0.383 4.862 4.480 -0.000 0.000 0.225 50 M C 1.571 177.872 176.300 0.003 0.000 1.711 50 M CA 0.776 56.053 55.300 -0.037 0.000 1.213 50 M CB -0.675 31.919 32.600 -0.011 0.000 1.265 50 M HN 0.783 nan 8.290 nan 0.000 0.577 51 R N -0.188 120.344 120.500 0.054 0.000 2.062 51 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 51 R C 2.015 178.383 176.300 0.115 0.000 1.136 51 R CA 2.473 58.614 56.100 0.068 0.000 0.948 51 R CB -0.685 29.665 30.300 0.082 0.000 0.845 51 R HN 0.403 nan 8.270 nan 0.000 0.430 52 T N 0.900 115.584 114.554 0.217 0.000 2.684 52 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 52 T C 1.805 176.784 174.700 0.465 0.000 1.036 52 T CA 1.192 63.526 62.100 0.391 0.000 1.148 52 T CB -0.194 68.996 68.868 0.537 0.000 0.863 52 T HN 0.171 nan 8.240 nan 0.000 0.436 53 R N 0.947 121.611 120.500 0.274 0.000 2.073 53 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 53 R C 2.338 178.720 176.300 0.138 0.000 1.134 53 R CA 2.005 58.200 56.100 0.159 0.000 0.952 53 R CB -1.134 28.939 30.300 -0.378 0.000 0.850 53 R HN 0.366 nan 8.270 nan 0.000 0.433 54 T N 0.839 115.424 114.554 0.052 0.000 2.708 54 T HA -0.129 4.220 4.350 -0.000 0.000 0.266 54 T C 1.933 176.649 174.700 0.028 0.000 1.037 54 T CA 2.012 64.124 62.100 0.021 0.000 1.146 54 T CB -0.316 68.545 68.868 -0.011 0.000 0.865 54 T HN 0.543 nan 8.240 nan 0.000 0.435 55 S N 1.132 116.839 115.700 0.012 0.000 2.382 55 S HA -0.058 4.411 4.470 -0.000 0.000 0.228 55 S C 1.818 176.358 174.600 -0.101 0.000 1.027 55 S CA 0.804 58.952 58.200 -0.087 0.000 0.991 55 S CB -0.870 62.226 63.200 -0.174 0.000 0.823 55 S HN 0.338 nan 8.310 nan 0.000 0.469 56 F N 2.218 122.185 119.950 0.028 0.000 2.146 56 F HA 0.111 4.637 4.527 -0.000 0.000 0.298 56 F C 2.744 178.550 175.800 0.011 0.000 1.096 56 F CA 1.280 59.295 58.000 0.025 0.000 1.275 56 F CB -0.566 38.475 39.000 0.069 0.000 1.008 56 F HN 0.300 nan 8.300 nan 0.000 0.480 57 E N 0.359 120.681 120.200 0.202 0.000 2.077 57 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 57 E C 2.186 178.829 176.600 0.071 0.000 0.989 57 E CA 1.304 57.756 56.400 0.087 0.000 0.800 57 E CB -0.240 29.479 29.700 0.031 0.000 0.746 57 E HN 0.390 nan 8.360 nan 0.000 0.452 58 L N -0.116 121.142 121.223 0.058 0.000 2.109 58 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 58 L C 2.599 179.523 176.870 0.089 0.000 1.086 58 L CA 0.865 55.761 54.840 0.093 0.000 0.760 58 L CB -0.507 41.575 42.059 0.038 0.000 0.910 58 L HN 0.301 nan 8.230 nan 0.000 0.437 59 G N -0.133 108.666 108.800 -0.002 0.000 2.418 59 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 59 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 59 G C 1.766 176.641 174.900 -0.041 0.000 1.158 59 G CA 0.849 45.901 45.100 -0.080 0.000 0.771 59 G HN 0.454 nan 8.290 nan 0.000 0.545 60 A N 0.337 123.185 122.820 0.047 0.000 1.930 60 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 60 A C 2.163 179.787 177.584 0.066 0.000 1.175 60 A CA 1.571 53.642 52.037 0.057 0.000 0.627 60 A CB -0.521 18.530 19.000 0.085 0.000 0.815 60 A HN 0.449 nan 8.150 nan 0.000 0.443 61 F N 0.978 120.910 119.950 -0.030 0.000 2.134 61 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 61 F C 2.249 178.039 175.800 -0.018 0.000 1.097 61 F CA 2.103 60.095 58.000 -0.014 0.000 1.264 61 F CB -0.444 38.545 39.000 -0.020 0.000 1.001 61 F HN 0.321 nan 8.300 nan 0.000 0.479 62 Q N 0.078 119.726 119.800 -0.253 0.000 2.369 62 Q HA -0.017 4.323 4.340 -0.000 0.000 0.206 62 Q C 1.503 177.328 176.000 -0.292 0.000 0.963 62 Q CA 0.866 56.458 55.803 -0.353 0.000 0.894 62 Q CB -0.066 28.587 28.738 -0.142 0.000 0.965 62 Q HN 0.469 nan 8.270 nan 0.000 0.475 63 L N -0.894 120.194 121.223 -0.225 0.000 2.741 63 L HA 0.282 4.622 4.340 -0.000 0.000 0.237 63 L C 0.873 177.676 176.870 -0.110 0.000 1.178 63 L CA 0.185 54.928 54.840 -0.163 0.000 0.973 63 L CB 0.268 42.229 42.059 -0.163 0.000 1.255 63 L HN 0.346 nan 8.230 nan 0.000 0.498 64 G N -0.099 108.605 108.800 -0.160 0.000 2.176 64 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.253 64 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.253 64 G C 0.502 175.397 174.900 -0.008 0.000 0.979 64 G CA -0.039 45.004 45.100 -0.095 0.000 0.641 64 G HN 0.521 nan 8.290 nan 0.000 0.530 65 G N -1.314 107.498 108.800 0.021 0.000 2.671 65 G HA2 0.672 4.631 3.960 -0.000 0.000 0.275 65 G HA3 0.672 4.631 3.960 -0.000 0.000 0.275 65 G C -0.709 174.304 174.900 0.189 0.000 1.368 65 G CA -0.035 45.123 45.100 0.096 0.000 1.044 65 G HN 1.007 nan 8.290 nan 0.000 0.543 66 H N -1.822 117.300 119.070 0.086 0.000 2.894 66 H HA 0.635 5.190 4.556 -0.000 0.000 0.367 66 H C -0.675 174.706 175.328 0.087 0.000 1.144 66 H CA -0.201 55.908 56.048 0.100 0.000 1.180 66 H CB 1.822 31.631 29.762 0.079 0.000 1.758 66 H HN 0.686 nan 8.280 nan 0.000 0.541 67 A N 3.984 126.590 122.820 -0.356 0.000 2.318 67 A HA 0.597 4.917 4.320 -0.000 0.000 0.324 67 A C -1.088 176.394 177.584 -0.170 0.000 1.170 67 A CA -0.663 51.289 52.037 -0.142 0.000 0.810 67 A CB 1.005 19.970 19.000 -0.058 0.000 1.198 67 A HN 0.461 nan 8.150 nan 0.000 0.484 68 V N 3.434 123.373 119.914 0.042 0.000 2.370 68 V HA 0.297 4.417 4.120 -0.000 0.000 0.283 68 V C -0.125 176.001 176.094 0.053 0.000 1.023 68 V CA -0.469 61.885 62.300 0.089 0.000 0.857 68 V CB 1.358 33.261 31.823 0.133 0.000 0.985 68 V HN 0.616 nan 8.190 nan 0.000 0.443 69 V N 7.299 127.245 119.914 0.053 0.000 2.406 69 V HA 0.438 4.558 4.120 -0.000 0.000 0.272 69 V C -0.020 176.111 176.094 0.061 0.000 1.043 69 V CA -0.234 62.119 62.300 0.088 0.000 0.915 69 V CB 1.161 33.036 31.823 0.086 0.000 0.988 69 V HN 0.610 nan 8.190 nan 0.000 0.466 70 L N 5.183 126.440 121.223 0.056 0.000 2.346 70 L HA 0.624 4.964 4.340 -0.000 0.000 0.274 70 L C -0.347 176.502 176.870 -0.035 0.000 1.007 70 L CA -0.555 54.284 54.840 -0.002 0.000 0.818 70 L CB 2.130 44.179 42.059 -0.015 0.000 1.284 70 L HN 0.575 nan 8.230 nan 0.000 0.424 71 Q N 2.917 122.668 119.800 -0.082 0.000 2.891 71 Q HA 0.313 4.653 4.340 -0.000 0.000 0.242 71 Q C -2.527 173.375 176.000 -0.163 0.000 0.959 71 Q CA -1.880 53.846 55.803 -0.128 0.000 0.707 71 Q CB 1.868 30.566 28.738 -0.068 0.000 1.283 71 Q HN 0.272 nan 8.270 nan 0.000 0.480 72 P HA -0.057 nan 4.420 nan 0.000 0.262 72 P C 0.861 178.157 177.300 -0.007 0.000 1.182 72 P CA 1.273 64.300 63.100 -0.122 0.000 0.761 72 P CB 0.704 32.308 31.700 -0.161 0.000 0.795 73 G N 2.425 111.245 108.800 0.033 0.000 2.234 73 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.235 73 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.235 73 G C 1.078 175.973 174.900 -0.009 0.000 0.997 73 G CA 0.117 45.249 45.100 0.053 0.000 0.623 73 G HN 0.464 nan 8.290 nan 0.000 0.514 74 K N 0.429 120.798 120.400 -0.052 0.000 2.323 74 K HA 0.241 4.561 4.320 -0.000 0.000 0.232 74 K C 2.078 178.603 176.600 -0.125 0.000 1.068 74 K CA 1.649 57.893 56.287 -0.072 0.000 0.892 74 K CB -0.498 31.964 32.500 -0.063 0.000 1.207 74 K HN 0.431 nan 8.250 nan 0.000 0.456 75 D N 0.598 120.916 120.400 -0.136 0.000 2.369 75 D HA 0.119 4.759 4.640 -0.000 0.000 0.231 75 D C 0.654 176.796 176.300 -0.263 0.000 0.967 75 D CA 0.015 53.908 54.000 -0.178 0.000 0.905 75 D CB -0.193 40.534 40.800 -0.122 0.000 1.044 75 D HN 0.157 nan 8.370 nan 0.000 0.487 76 A N -0.238 122.466 122.820 -0.193 0.000 2.271 76 A HA 0.488 4.808 4.320 -0.000 0.000 0.288 76 A C -0.710 176.775 177.584 -0.165 0.000 1.094 76 A CA -0.757 51.169 52.037 -0.185 0.000 0.828 76 A CB 0.098 19.070 19.000 -0.046 0.000 1.091 76 A HN 0.274 nan 8.150 nan 0.000 0.493 77 W N 0.937 122.248 121.300 0.019 0.000 2.158 77 W HA 0.353 5.013 4.660 -0.000 0.000 0.339 77 W C -1.820 174.724 176.519 0.041 0.000 1.294 77 W CA -1.454 55.906 57.345 0.024 0.000 1.231 77 W CB 0.158 29.629 29.460 0.017 0.000 1.143 77 W HN 0.453 nan 8.180 nan 0.000 0.571 78 P HA 0.108 nan 4.420 nan 0.000 0.268 78 P C -0.579 176.842 177.300 0.202 0.000 1.204 78 P CA 0.448 63.700 63.100 0.253 0.000 0.768 78 P CB 0.871 32.704 31.700 0.221 0.000 0.842 79 I N 1.569 122.274 120.570 0.224 0.000 2.412 79 I HA 0.300 4.469 4.170 -0.000 0.000 0.296 79 I C 0.667 176.705 176.117 -0.132 0.000 0.987 79 I CA -0.882 60.421 61.300 0.006 0.000 1.180 79 I CB 1.620 39.602 38.000 -0.029 0.000 1.340 79 I HN 0.258 nan 8.210 nan 0.000 0.455 80 E N 4.119 124.104 120.200 -0.358 0.000 2.197 80 E HA 0.343 4.693 4.350 -0.000 0.000 0.281 80 E C -0.702 175.377 176.600 -0.868 0.000 0.995 80 E CA 0.033 56.218 56.400 -0.359 0.000 0.808 80 E CB 0.825 30.398 29.700 -0.212 0.000 1.093 80 E HN 0.409 nan 8.360 nan 0.000 0.394 81 F N 1.078 120.811 119.950 -0.362 0.000 2.712 81 F HA 0.280 4.807 4.527 -0.000 0.000 0.297 81 F C 0.524 176.227 175.800 -0.162 0.000 1.114 81 F CA -0.437 57.349 58.000 -0.357 0.000 1.305 81 F CB 0.190 39.068 39.000 -0.202 0.000 1.086 81 F HN 0.306 nan 8.300 nan 0.000 0.599 82 N N 2.216 120.969 118.700 0.089 0.000 2.492 82 N HA 0.163 4.903 4.740 -0.000 0.000 0.262 82 N C -0.278 175.380 175.510 0.247 0.000 1.202 82 N CA 0.208 53.340 53.050 0.138 0.000 0.926 82 N CB 0.890 39.433 38.487 0.092 0.000 1.078 82 N HN 0.074 nan 8.380 nan 0.000 0.454 83 L N 0.218 121.556 121.223 0.192 0.000 2.375 83 L HA 0.271 4.611 4.340 -0.000 0.000 0.271 83 L C 1.573 178.478 176.870 0.058 0.000 1.107 83 L CA -0.484 54.440 54.840 0.140 0.000 0.806 83 L CB 0.697 42.818 42.059 0.104 0.000 1.146 83 L HN 0.756 nan 8.230 nan 0.000 0.447 84 G N 1.561 110.356 108.800 -0.007 0.000 2.212 84 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.267 84 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.267 84 G C 0.388 175.289 174.900 0.001 0.000 1.002 84 G CA 0.606 45.696 45.100 -0.017 0.000 0.729 84 G HN 0.602 nan 8.290 nan 0.000 0.517 85 T N -0.531 114.038 114.554 0.024 0.000 2.874 85 T HA 0.490 4.840 4.350 -0.000 0.000 0.281 85 T C 0.624 175.332 174.700 0.013 0.000 0.994 85 T CA -0.282 61.834 62.100 0.027 0.000 1.015 85 T CB 2.057 70.954 68.868 0.049 0.000 1.028 85 T HN 0.297 nan 8.240 nan 0.000 0.523 86 V N 3.079 122.999 119.914 0.010 0.000 2.385 86 V HA 0.226 4.346 4.120 -0.000 0.000 0.269 86 V C 0.405 176.503 176.094 0.007 0.000 1.043 86 V CA -0.239 62.062 62.300 0.001 0.000 0.906 86 V CB 0.704 32.527 31.823 -0.001 0.000 0.995 86 V HN 0.829 nan 8.190 nan 0.000 0.467 87 M N 4.843 124.444 119.600 0.000 0.000 3.422 87 M HA 0.185 4.665 4.480 -0.000 0.000 0.248 87 M C 0.003 176.299 176.300 -0.007 0.000 1.433 87 M CA -0.127 55.174 55.300 0.001 0.000 1.592 87 M CB -0.388 32.210 32.600 -0.003 0.000 1.078 87 M HN 0.816 nan 8.290 nan 0.000 0.578 88 D N -1.308 119.093 120.400 0.001 0.000 2.501 88 D HA 0.230 4.870 4.640 -0.000 0.000 0.224 88 D C 0.838 177.145 176.300 0.011 0.000 1.202 88 D CA -0.347 53.653 54.000 0.000 0.000 0.829 88 D CB 0.392 41.192 40.800 0.000 0.000 1.023 88 D HN 0.353 nan 8.370 nan 0.000 0.499 89 G N -0.058 108.753 108.800 0.018 0.000 3.075 89 G HA2 0.113 4.073 3.960 -0.000 0.000 0.156 89 G HA3 0.113 4.073 3.960 -0.000 0.000 0.156 89 G C 0.452 175.375 174.900 0.039 0.000 1.403 89 G CA -0.300 44.818 45.100 0.030 0.000 1.033 89 G HN -0.006 nan 8.290 nan 0.000 0.589 90 D N 0.344 120.777 120.400 0.054 0.000 2.271 90 D HA 0.026 4.666 4.640 -0.000 0.000 0.206 90 D C 1.398 177.749 176.300 0.085 0.000 0.967 90 D CA 0.913 54.957 54.000 0.074 0.000 0.867 90 D CB -0.148 40.703 40.800 0.085 0.000 0.960 90 D HN 0.384 nan 8.370 nan 0.000 0.509 91 T N -1.036 113.560 114.554 0.069 0.000 2.834 91 T HA 0.454 4.804 4.350 -0.000 0.000 0.298 91 T C 1.036 175.752 174.700 0.026 0.000 0.966 91 T CA -0.416 61.722 62.100 0.064 0.000 1.141 91 T CB 1.995 70.885 68.868 0.035 0.000 0.905 91 T HN -0.045 nan 8.240 nan 0.000 0.535 92 A N 2.924 125.762 122.820 0.031 0.000 1.997 92 A HA 0.276 4.596 4.320 -0.000 0.000 0.212 92 A C 0.901 178.417 177.584 -0.115 0.000 1.178 92 A CA 0.283 52.277 52.037 -0.072 0.000 0.698 92 A CB -0.178 18.739 19.000 -0.138 0.000 0.842 92 A HN 0.981 nan 8.150 nan 0.000 0.458 93 E N -1.671 118.487 120.200 -0.070 0.000 2.429 93 E HA 0.429 4.779 4.350 -0.000 0.000 0.276 93 E C -1.261 175.271 176.600 -0.114 0.000 0.953 93 E CA -0.916 55.431 56.400 -0.087 0.000 0.787 93 E CB 0.801 30.447 29.700 -0.089 0.000 1.307 93 E HN 0.213 nan 8.360 nan 0.000 0.458 94 H N 1.116 120.052 119.070 -0.222 0.000 2.472 94 H HA 0.200 4.756 4.556 -0.000 0.000 0.335 94 H C 0.677 175.741 175.328 -0.439 0.000 1.136 94 H CA -0.482 55.372 56.048 -0.324 0.000 1.264 94 H CB 1.863 31.452 29.762 -0.289 0.000 1.486 94 H HN 0.697 nan 8.280 nan 0.000 0.517 95 I N 4.112 124.190 120.570 -0.820 0.000 2.423 95 I HA -0.208 3.962 4.170 -0.000 0.000 0.254 95 I C 2.093 177.896 176.117 -0.524 0.000 1.151 95 I CA 1.788 62.634 61.300 -0.756 0.000 1.421 95 I CB -0.611 36.755 38.000 -1.055 0.000 1.079 95 I HN 0.701 nan 8.210 nan 0.000 0.431 96 A N -0.428 122.134 122.820 -0.431 0.000 1.972 96 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 96 A C 2.143 179.519 177.584 -0.347 0.000 1.169 96 A CA 1.870 53.434 52.037 -0.789 0.000 0.635 96 A CB -0.520 18.001 19.000 -0.798 0.000 0.810 96 A HN 0.481 nan 8.150 nan 0.000 0.446 97 E N -0.825 119.237 120.200 -0.231 0.000 2.075 97 E HA 0.015 4.365 4.350 -0.000 0.000 0.190 97 E C 2.035 178.557 176.600 -0.129 0.000 0.969 97 E CA 0.860 57.169 56.400 -0.152 0.000 0.815 97 E CB -0.362 29.266 29.700 -0.120 0.000 0.776 97 E HN 0.230 nan 8.360 nan 0.000 0.457 98 V N 1.132 120.956 119.914 -0.150 0.000 2.332 98 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 98 V C 2.200 178.256 176.094 -0.063 0.000 1.055 98 V CA 2.024 64.266 62.300 -0.096 0.000 1.038 98 V CB -0.792 30.957 31.823 -0.122 0.000 0.651 98 V HN 0.350 nan 8.190 nan 0.000 0.450 99 A N -0.528 122.219 122.820 -0.122 0.000 1.969 99 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 99 A C 2.365 179.972 177.584 0.039 0.000 1.169 99 A CA 1.514 53.551 52.037 0.001 0.000 0.635 99 A CB -0.418 18.585 19.000 0.005 0.000 0.810 99 A HN 0.512 nan 8.150 nan 0.000 0.445 100 R N -0.870 119.623 120.500 -0.012 0.000 2.119 100 R HA 0.010 4.350 4.340 -0.000 0.000 0.222 100 R C 1.962 178.212 176.300 -0.084 0.000 1.088 100 R CA 1.123 57.213 56.100 -0.017 0.000 0.984 100 R CB -0.315 29.971 30.300 -0.023 0.000 0.884 100 R HN 0.392 nan 8.270 nan 0.000 0.447 101 V N 1.510 121.350 119.914 -0.124 0.000 2.307 101 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 101 V C 2.297 178.169 176.094 -0.371 0.000 1.045 101 V CA 1.530 63.672 62.300 -0.262 0.000 1.024 101 V CB -0.337 31.374 31.823 -0.187 0.000 0.651 101 V HN 0.278 nan 8.190 nan 0.000 0.449 102 L N 0.452 121.604 121.223 -0.119 0.000 2.083 102 L HA -0.112 4.227 4.340 -0.000 0.000 0.209 102 L C 2.584 179.464 176.870 0.015 0.000 1.083 102 L CA 1.685 56.533 54.840 0.014 0.000 0.752 102 L CB -1.136 41.012 42.059 0.149 0.000 0.899 102 L HN 0.503 nan 8.230 nan 0.000 0.433 103 G N -0.444 108.360 108.800 0.007 0.000 2.470 103 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.220 103 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.220 103 G C 1.667 176.570 174.900 0.005 0.000 1.121 103 G CA 0.230 45.352 45.100 0.038 0.000 0.766 103 G HN 0.201 nan 8.290 nan 0.000 0.553 104 R N -0.857 119.583 120.500 -0.100 0.000 2.254 104 R HA 0.188 4.528 4.340 -0.000 0.000 0.195 104 R C 1.609 177.945 176.300 0.059 0.000 0.957 104 R CA 0.245 56.296 56.100 -0.082 0.000 1.024 104 R CB -0.332 29.849 30.300 -0.199 0.000 0.952 104 R HN 0.614 nan 8.270 nan 0.000 0.484 105 Y N 0.104 120.439 120.300 0.059 0.000 2.314 105 Y HA 0.077 4.627 4.550 -0.000 0.000 0.294 105 Y C 1.446 177.384 175.900 0.062 0.000 1.139 105 Y CA -0.196 57.938 58.100 0.056 0.000 1.162 105 Y CB 0.478 38.974 38.460 0.059 0.000 1.121 105 Y HN -0.233 nan 8.280 nan 0.000 0.529 106 V N -2.312 117.747 119.914 0.242 0.000 3.193 106 V HA 0.308 4.427 4.120 -0.000 0.000 0.320 106 V C -0.113 176.058 176.094 0.129 0.000 1.112 106 V CA -0.748 61.653 62.300 0.168 0.000 1.026 106 V CB 1.684 33.600 31.823 0.156 0.000 1.128 106 V HN 0.142 nan 8.190 nan 0.000 0.452 107 D N 0.029 120.496 120.400 0.112 0.000 2.389 107 D HA 0.345 4.985 4.640 -0.000 0.000 0.206 107 D C 0.016 176.376 176.300 0.101 0.000 1.055 107 D CA 0.701 54.760 54.000 0.099 0.000 0.856 107 D CB 1.143 41.997 40.800 0.089 0.000 0.957 107 D HN 0.390 nan 8.370 nan 0.000 0.509 108 L N 0.707 121.989 121.223 0.099 0.000 2.506 108 L HA 0.481 4.821 4.340 -0.000 0.000 0.257 108 L C -1.177 175.729 176.870 0.059 0.000 0.964 108 L CA -0.673 54.222 54.840 0.091 0.000 0.836 108 L CB 3.098 45.207 42.059 0.084 0.000 1.384 108 L HN -0.284 nan 8.230 nan 0.000 0.410 109 I N 1.080 121.675 120.570 0.042 0.000 2.478 109 I HA 0.527 4.696 4.170 -0.000 0.000 0.287 109 I C 0.073 176.090 176.117 -0.165 0.000 1.042 109 I CA -0.415 60.862 61.300 -0.038 0.000 1.067 109 I CB 2.116 40.144 38.000 0.046 0.000 1.233 109 I HN 0.643 nan 8.210 nan 0.000 0.431 110 G N 4.637 113.246 108.800 -0.318 0.000 2.388 110 G HA2 0.637 4.596 3.960 -0.000 0.000 0.330 110 G HA3 0.637 4.596 3.960 -0.000 0.000 0.330 110 G C -1.491 173.077 174.900 -0.555 0.000 1.142 110 G CA -0.555 44.269 45.100 -0.459 0.000 0.908 110 G HN 0.381 nan 8.290 nan 0.000 0.473 111 V N 1.953 121.562 119.914 -0.508 0.000 2.808 111 V HA 0.844 4.964 4.120 -0.000 0.000 0.308 111 V C -0.996 174.907 176.094 -0.319 0.000 1.099 111 V CA -1.163 60.831 62.300 -0.511 0.000 0.920 111 V CB 2.105 33.513 31.823 -0.693 0.000 1.014 111 V HN 0.912 nan 8.190 nan 0.000 0.425 112 R N 5.075 125.417 120.500 -0.264 0.000 2.409 112 R HA 0.874 5.214 4.340 -0.000 0.000 0.313 112 R C -1.025 175.315 176.300 0.067 0.000 0.953 112 R CA 0.371 56.410 56.100 -0.103 0.000 0.849 112 R CB 1.738 31.962 30.300 -0.127 0.000 1.171 112 R HN 1.150 nan 8.270 nan 0.000 0.458 113 A N 5.367 128.230 122.820 0.072 0.000 2.547 113 A HA 0.469 4.789 4.320 -0.000 0.000 0.279 113 A C -1.444 176.253 177.584 0.189 0.000 1.088 113 A CA -0.680 51.383 52.037 0.044 0.000 0.796 113 A CB 0.382 19.269 19.000 -0.188 0.000 1.308 113 A HN 0.515 nan 8.150 nan 0.000 0.415 114 F N 2.526 122.509 119.950 0.056 0.000 2.444 114 F HA 0.427 4.954 4.527 -0.000 0.000 0.331 114 F C -1.441 174.362 175.800 0.005 0.000 1.167 114 F CA -2.139 55.904 58.000 0.070 0.000 1.262 114 F CB -0.202 38.922 39.000 0.206 0.000 1.196 114 F HN 0.363 nan 8.300 nan 0.000 0.583 115 P HA 0.079 nan 4.420 nan 0.000 0.271 115 P C -0.078 177.217 177.300 -0.008 0.000 1.233 115 P CA -0.176 62.885 63.100 -0.065 0.000 0.789 115 P CB 0.860 32.483 31.700 -0.127 0.000 0.951 116 K N -0.096 120.366 120.400 0.103 0.000 2.365 116 K HA 0.062 4.382 4.320 -0.000 0.000 0.197 116 K C 0.083 176.979 176.600 0.493 0.000 1.042 116 K CA 0.441 56.893 56.287 0.276 0.000 0.987 116 K CB -0.434 32.178 32.500 0.187 0.000 0.779 116 K HN 0.328 nan 8.250 nan 0.000 0.484 117 F N -1.823 118.381 119.950 0.423 0.000 2.840 117 F HA -0.275 4.252 4.527 -0.000 0.000 0.310 117 F C 0.978 176.997 175.800 0.365 0.000 0.688 117 F CA 0.157 58.358 58.000 0.335 0.000 1.286 117 F CB -2.034 37.023 39.000 0.095 0.000 1.612 117 F HN -0.175 nan 8.300 nan 0.000 0.335 118 V N -1.619 118.583 119.914 0.480 0.000 3.125 118 V HA 0.121 4.241 4.120 -0.000 0.000 0.249 118 V C 0.469 176.755 176.094 0.321 0.000 1.113 118 V CA 1.671 64.171 62.300 0.333 0.000 1.106 118 V CB 0.423 32.383 31.823 0.228 0.000 0.768 118 V HN 0.366 nan 8.190 nan 0.000 0.468 119 D N -1.703 118.939 120.400 0.402 0.000 2.452 119 D HA 0.048 4.688 4.640 -0.000 0.000 0.226 119 D C 0.100 176.530 176.300 0.216 0.000 1.366 119 D CA -0.544 53.622 54.000 0.277 0.000 0.986 119 D CB 0.603 41.474 40.800 0.119 0.000 1.420 119 D HN 0.206 nan 8.370 nan 0.000 0.583 120 W N 3.360 124.588 121.300 -0.120 0.000 2.392 120 W HA -0.174 4.486 4.660 -0.000 0.000 0.279 120 W C 1.386 177.724 176.519 -0.303 0.000 1.225 120 W CA 1.202 58.201 57.345 -0.577 0.000 1.233 120 W CB 0.247 29.129 29.460 -0.963 0.000 1.122 120 W HN 0.402 nan 8.180 nan 0.000 0.561 121 S N 0.652 116.223 115.700 -0.216 0.000 2.399 121 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 121 S C 1.744 176.158 174.600 -0.310 0.000 1.022 121 S CA 1.547 59.589 58.200 -0.265 0.000 0.983 121 S CB -0.126 63.004 63.200 -0.117 0.000 0.803 121 S HN 0.322 nan 8.310 nan 0.000 0.480 122 K N -0.012 120.244 120.400 -0.241 0.000 2.168 122 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 122 K C 1.675 178.093 176.600 -0.304 0.000 1.049 122 K CA 0.893 57.053 56.287 -0.212 0.000 0.974 122 K CB -0.111 32.329 32.500 -0.100 0.000 0.792 122 K HN 0.262 nan 8.250 nan 0.000 0.463 123 D N 1.421 121.611 120.400 -0.351 0.000 2.117 123 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 123 D C 1.811 177.686 176.300 -0.707 0.000 0.987 123 D CA 1.144 54.901 54.000 -0.405 0.000 0.829 123 D CB -0.132 40.529 40.800 -0.231 0.000 0.961 123 D HN 0.285 nan 8.370 nan 0.000 0.460 124 R N 1.096 120.857 120.500 -1.231 0.000 2.293 124 R HA -0.099 4.241 4.340 -0.000 0.000 0.219 124 R C 1.569 177.522 176.300 -0.577 0.000 1.091 124 R CA 1.004 56.379 56.100 -1.209 0.000 1.004 124 R CB -0.131 29.256 30.300 -1.522 0.000 0.865 124 R HN -0.032 nan 8.270 nan 0.000 0.469 125 E N 1.574 121.513 120.200 -0.436 0.000 2.358 125 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 125 E C -0.209 176.274 176.600 -0.196 0.000 1.010 125 E CA 0.702 56.942 56.400 -0.266 0.000 0.856 125 E CB -0.123 29.452 29.700 -0.209 0.000 0.795 125 E HN 0.344 nan 8.360 nan 0.000 0.504 126 D N 0.028 120.297 120.400 -0.217 0.000 2.746 126 D HA -0.230 4.410 4.640 -0.000 0.000 0.236 126 D C 0.720 176.943 176.300 -0.129 0.000 1.129 126 D CA 1.005 54.916 54.000 -0.148 0.000 0.691 126 D CB -1.322 39.427 40.800 -0.084 0.000 1.077 126 D HN 0.504 nan 8.370 nan 0.000 0.432 127 Q N -0.549 119.151 119.800 -0.166 0.000 2.045 127 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 127 Q C 1.987 177.885 176.000 -0.170 0.000 0.991 127 Q CA 2.298 58.014 55.803 -0.144 0.000 0.851 127 Q CB 0.010 28.650 28.738 -0.164 0.000 0.911 127 Q HN 0.418 nan 8.270 nan 0.000 0.418 128 V N 0.882 120.566 119.914 -0.384 0.000 2.255 128 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 128 V C 2.348 178.498 176.094 0.093 0.000 1.051 128 V CA 1.730 63.758 62.300 -0.454 0.000 1.018 128 V CB -0.729 30.678 31.823 -0.693 0.000 0.641 128 V HN 0.423 nan 8.190 nan 0.000 0.445 129 L N 0.073 121.311 121.223 0.026 0.000 2.017 129 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 129 L C 2.457 179.390 176.870 0.105 0.000 1.073 129 L CA 2.013 56.903 54.840 0.083 0.000 0.745 129 L CB -0.685 41.377 42.059 0.006 0.000 0.894 129 L HN 0.211 nan 8.230 nan 0.000 0.432 130 K N -1.154 119.273 120.400 0.046 0.000 2.097 130 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 130 K C 2.121 178.762 176.600 0.068 0.000 1.049 130 K CA 1.460 57.763 56.287 0.027 0.000 0.933 130 K CB -0.201 32.298 32.500 -0.001 0.000 0.717 130 K HN 0.312 nan 8.250 nan 0.000 0.442 131 S N 0.686 116.482 115.700 0.159 0.000 2.355 131 S HA -0.079 4.390 4.470 -0.000 0.000 0.222 131 S C 1.698 176.454 174.600 0.260 0.000 1.031 131 S CA 1.153 59.511 58.200 0.263 0.000 0.993 131 S CB -0.262 63.201 63.200 0.438 0.000 0.859 131 S HN 0.190 nan 8.310 nan 0.000 0.453 132 F N 1.794 121.870 119.950 0.209 0.000 2.134 132 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 132 F C 2.541 178.369 175.800 0.047 0.000 1.097 132 F CA 1.012 59.109 58.000 0.162 0.000 1.264 132 F CB -0.531 38.542 39.000 0.122 0.000 1.001 132 F HN 0.184 nan 8.300 nan 0.000 0.479 133 A N -0.516 122.361 122.820 0.096 0.000 2.015 133 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 133 A C 2.194 179.734 177.584 -0.073 0.000 1.163 133 A CA 1.660 53.566 52.037 -0.219 0.000 0.646 133 A CB -0.628 18.102 19.000 -0.449 0.000 0.806 133 A HN 0.373 nan 8.150 nan 0.000 0.448 134 K N -1.697 118.655 120.400 -0.079 0.000 2.076 134 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 134 K C 1.458 177.893 176.600 -0.275 0.000 1.051 134 K CA 1.444 57.594 56.287 -0.228 0.000 0.949 134 K CB -0.230 32.009 32.500 -0.435 0.000 0.726 134 K HN 0.499 nan 8.250 nan 0.000 0.443 135 Y N 0.418 120.743 120.300 0.040 0.000 2.510 135 Y HA 0.166 4.716 4.550 -0.000 0.000 0.273 135 Y C 1.117 177.047 175.900 0.050 0.000 1.119 135 Y CA 0.027 58.141 58.100 0.024 0.000 1.286 135 Y CB 0.329 38.775 38.460 -0.023 0.000 1.061 135 Y HN -0.071 nan 8.280 nan 0.000 0.542 136 S N 2.708 118.541 115.700 0.222 0.000 2.528 136 S HA 0.123 4.593 4.470 -0.000 0.000 0.277 136 S C -1.419 173.294 174.600 0.189 0.000 1.297 136 S CA -1.357 56.971 58.200 0.213 0.000 1.052 136 S CB 0.819 64.183 63.200 0.274 0.000 0.917 136 S HN 0.099 nan 8.310 nan 0.000 0.492 137 P HA 0.110 nan 4.420 nan 0.000 0.249 137 P C 0.110 177.475 177.300 0.110 0.000 1.229 137 P CA 0.195 63.360 63.100 0.108 0.000 0.788 137 P CB -0.147 31.597 31.700 0.074 0.000 1.072 138 V N -4.456 115.547 119.914 0.148 0.000 2.960 138 V HA 0.675 4.795 4.120 -0.000 0.000 0.315 138 V C -3.087 173.132 176.094 0.209 0.000 1.087 138 V CA -3.461 58.922 62.300 0.138 0.000 0.982 138 V CB 1.251 33.149 31.823 0.125 0.000 1.039 138 V HN -0.318 nan 8.190 nan 0.000 0.437 139 P HA 0.177 nan 4.420 nan 0.000 0.265 139 P C -0.633 176.894 177.300 0.379 0.000 1.187 139 P CA 0.280 63.534 63.100 0.257 0.000 0.766 139 P CB 0.530 32.325 31.700 0.158 0.000 0.820 140 V N 4.947 125.226 119.914 0.609 0.000 2.581 140 V HA 0.435 4.555 4.120 -0.000 0.000 0.303 140 V C 0.326 176.557 176.094 0.228 0.000 1.041 140 V CA -0.478 61.971 62.300 0.249 0.000 0.907 140 V CB 1.589 33.440 31.823 0.047 0.000 0.994 140 V HN 0.354 nan 8.190 nan 0.000 0.442 141 I N 3.421 124.050 120.570 0.099 0.000 2.436 141 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 141 I C -0.233 175.908 176.117 0.041 0.000 1.010 141 I CA -0.641 60.754 61.300 0.157 0.000 1.098 141 I CB 1.863 39.935 38.000 0.121 0.000 1.266 141 I HN 0.528 nan 8.210 nan 0.000 0.434 142 N N 7.270 126.043 118.700 0.122 0.000 2.431 142 N HA 0.197 4.937 4.740 -0.000 0.000 0.265 142 N C 0.014 175.580 175.510 0.093 0.000 1.184 142 N CA 0.320 53.399 53.050 0.048 0.000 0.943 142 N CB 0.804 39.312 38.487 0.035 0.000 1.080 142 N HN 0.605 nan 8.380 nan 0.000 0.477 143 M N 1.927 121.510 119.600 -0.029 0.000 2.475 143 M HA 0.187 4.667 4.480 -0.000 0.000 0.261 143 M C -0.424 175.831 176.300 -0.076 0.000 1.177 143 M CA 0.025 55.334 55.300 0.015 0.000 0.979 143 M CB -0.283 32.205 32.600 -0.186 0.000 1.482 143 M HN 0.613 nan 8.290 nan 0.000 0.484 144 E N 0.515 120.644 120.200 -0.119 0.000 7.512 144 E HA -0.121 4.229 4.350 -0.000 0.000 0.240 144 E C -0.573 176.054 176.600 0.046 0.000 0.845 144 E CA 0.343 56.625 56.400 -0.198 0.000 1.613 144 E CB -0.196 29.186 29.700 -0.531 0.000 0.901 144 E HN 0.483 nan 8.360 nan 0.000 0.262 145 T N 1.186 115.765 114.554 0.041 0.000 3.212 145 T HA 0.347 4.697 4.350 -0.000 0.000 0.157 145 T C 1.638 176.368 174.700 0.050 0.000 0.908 145 T CA 0.335 62.483 62.100 0.080 0.000 0.954 145 T CB -0.279 68.596 68.868 0.012 0.000 1.709 145 T HN 0.592 nan 8.240 nan 0.000 0.335 146 I N 1.143 121.729 120.570 0.026 0.000 4.057 146 I HA 0.427 4.597 4.170 -0.000 0.000 0.334 146 I C 0.356 176.453 176.117 -0.034 0.000 1.308 146 I CA -0.336 60.989 61.300 0.042 0.000 1.125 146 I CB 0.253 38.301 38.000 0.079 0.000 1.034 146 I HN 0.545 nan 8.210 nan 0.000 0.401 147 T N -2.252 112.298 114.554 -0.007 0.000 2.883 147 T HA 0.436 4.786 4.350 -0.000 0.000 0.296 147 T C -0.826 173.923 174.700 0.082 0.000 1.117 147 T CA -0.478 61.617 62.100 -0.008 0.000 1.006 147 T CB 2.222 71.135 68.868 0.074 0.000 1.191 147 T HN 0.178 nan 8.240 nan 0.000 0.508 148 H N 1.727 120.800 119.070 0.005 0.000 2.439 148 H HA 0.371 4.926 4.556 -0.000 0.000 0.228 148 H C -2.211 173.161 175.328 0.073 0.000 1.423 148 H CA -2.370 53.712 56.048 0.056 0.000 1.386 148 H CB 1.148 30.939 29.762 0.048 0.000 1.641 148 H HN 0.387 nan 8.280 nan 0.000 0.508 149 P HA -0.167 nan 4.420 nan 0.000 0.217 149 P C 1.306 178.798 177.300 0.320 0.000 1.148 149 P CA 0.955 64.136 63.100 0.136 0.000 0.828 149 P CB 0.312 31.886 31.700 -0.210 0.000 0.783 150 C N -0.832 118.729 119.300 0.436 0.000 2.440 150 C HA -0.065 4.395 4.460 -0.000 0.000 0.278 150 C C 3.025 178.062 174.990 0.078 0.000 1.295 150 C CA 0.999 60.201 59.018 0.306 0.000 1.738 150 C CB -1.810 26.143 27.740 0.355 0.000 1.987 150 C HN 0.231 nan 8.230 nan 0.000 0.492 151 Q N 1.378 121.116 119.800 -0.104 0.000 2.084 151 Q HA -0.158 4.181 4.340 -0.000 0.000 0.202 151 Q C 1.940 177.897 176.000 -0.072 0.000 0.978 151 Q CA 1.763 57.402 55.803 -0.273 0.000 0.844 151 Q CB -0.303 28.000 28.738 -0.724 0.000 0.898 151 Q HN 0.648 nan 8.270 nan 0.000 0.426 152 E N -0.255 119.936 120.200 -0.014 0.000 2.070 152 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 152 E C 1.957 178.584 176.600 0.044 0.000 1.004 152 E CA 1.547 57.965 56.400 0.029 0.000 0.805 152 E CB -0.271 29.455 29.700 0.042 0.000 0.744 152 E HN 0.385 nan 8.360 nan 0.000 0.451 153 L N 0.208 121.459 121.223 0.047 0.000 2.156 153 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 153 L C 2.529 179.401 176.870 0.003 0.000 1.095 153 L CA 0.722 55.573 54.840 0.019 0.000 0.770 153 L CB -0.420 41.643 42.059 0.007 0.000 0.914 153 L HN 0.144 nan 8.230 nan 0.000 0.439 154 A N -0.651 122.173 122.820 0.007 0.000 1.968 154 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 154 A C 2.100 179.701 177.584 0.028 0.000 1.169 154 A CA 1.475 53.517 52.037 0.007 0.000 0.638 154 A CB -0.610 18.384 19.000 -0.010 0.000 0.812 154 A HN 0.456 nan 8.150 nan 0.000 0.446 155 H N 0.163 119.179 119.070 -0.089 0.000 2.333 155 H HA 0.124 4.680 4.556 -0.000 0.000 0.302 155 H C 2.192 177.458 175.328 -0.104 0.000 1.075 155 H CA 1.796 57.759 56.048 -0.141 0.000 1.348 155 H CB -0.374 29.224 29.762 -0.274 0.000 1.393 155 H HN 0.342 nan 8.280 nan 0.000 0.509 156 A N 0.779 123.511 122.820 -0.146 0.000 1.865 156 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 156 A C 2.447 179.967 177.584 -0.106 0.000 1.191 156 A CA 1.762 53.702 52.037 -0.162 0.000 0.623 156 A CB -1.144 17.811 19.000 -0.075 0.000 0.826 156 A HN 0.473 nan 8.150 nan 0.000 0.444 157 L N -0.168 121.021 121.223 -0.056 0.000 2.042 157 L HA -0.113 4.226 4.340 -0.000 0.000 0.210 157 L C 2.657 179.507 176.870 -0.032 0.000 1.076 157 L CA 2.308 57.132 54.840 -0.027 0.000 0.749 157 L CB -0.796 41.261 42.059 -0.002 0.000 0.893 157 L HN 0.362 nan 8.230 nan 0.000 0.432 158 A N -0.830 121.958 122.820 -0.053 0.000 1.972 158 A HA -0.141 4.178 4.320 -0.000 0.000 0.219 158 A C 2.228 179.763 177.584 -0.082 0.000 1.169 158 A CA 1.882 53.886 52.037 -0.054 0.000 0.635 158 A CB -0.753 18.216 19.000 -0.052 0.000 0.810 158 A HN 0.531 nan 8.150 nan 0.000 0.446 159 L N -1.261 119.887 121.223 -0.125 0.000 2.095 159 L HA -0.178 4.162 4.340 -0.000 0.000 0.204 159 L C 2.793 179.712 176.870 0.082 0.000 1.080 159 L CA 1.218 56.021 54.840 -0.062 0.000 0.759 159 L CB -0.628 41.400 42.059 -0.051 0.000 0.914 159 L HN 0.448 nan 8.230 nan 0.000 0.439 160 Q N 0.067 119.903 119.800 0.060 0.000 2.119 160 Q HA -0.201 4.139 4.340 -0.000 0.000 0.201 160 Q C 2.021 178.057 176.000 0.060 0.000 0.972 160 Q CA 1.355 57.212 55.803 0.089 0.000 0.847 160 Q CB -0.027 28.734 28.738 0.038 0.000 0.903 160 Q HN 0.551 nan 8.270 nan 0.000 0.433 161 E N -0.115 120.098 120.200 0.021 0.000 2.047 161 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 161 E C 1.881 178.476 176.600 -0.008 0.000 0.987 161 E CA 1.085 57.489 56.400 0.006 0.000 0.799 161 E CB -0.154 29.546 29.700 0.001 0.000 0.752 161 E HN 0.384 nan 8.360 nan 0.000 0.449 162 H N 0.238 119.218 119.070 -0.149 0.000 2.289 162 H HA -0.146 4.410 4.556 -0.000 0.000 0.296 162 H C 1.377 176.548 175.328 -0.263 0.000 1.091 162 H CA 1.794 57.678 56.048 -0.274 0.000 1.274 162 H CB -0.310 29.155 29.762 -0.493 0.000 1.364 162 H HN 0.105 nan 8.280 nan 0.000 0.490 163 F N -0.402 119.488 119.950 -0.099 0.000 2.811 163 F HA 0.160 4.687 4.527 -0.000 0.000 0.301 163 F C 1.961 177.704 175.800 -0.096 0.000 1.151 163 F CA 0.265 58.179 58.000 -0.142 0.000 1.412 163 F CB 0.258 39.243 39.000 -0.026 0.000 1.113 163 F HN 0.468 nan 8.300 nan 0.000 0.579 164 G N 1.109 109.941 108.800 0.054 0.000 2.168 164 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 164 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 164 G C 0.242 175.170 174.900 0.046 0.000 0.997 164 G CA 0.723 45.842 45.100 0.031 0.000 0.708 164 G HN 0.453 nan 8.290 nan 0.000 0.520 165 T N -1.781 112.820 114.554 0.077 0.000 2.932 165 T HA 0.618 4.968 4.350 -0.000 0.000 0.318 165 T C -2.168 172.563 174.700 0.053 0.000 1.265 165 T CA -0.400 61.731 62.100 0.050 0.000 1.036 165 T CB 1.947 70.836 68.868 0.036 0.000 1.209 165 T HN -0.140 nan 8.240 nan 0.000 0.484 166 P HA 0.146 nan 4.420 nan 0.000 0.227 166 P C -0.108 177.199 177.300 0.012 0.000 1.161 166 P CA 0.296 63.407 63.100 0.018 0.000 0.788 166 P CB 0.188 31.892 31.700 0.006 0.000 0.822 167 D N 0.276 120.679 120.400 0.005 0.000 2.393 167 D HA 0.089 4.729 4.640 -0.000 0.000 0.232 167 D C 0.800 177.084 176.300 -0.027 0.000 1.192 167 D CA -0.002 53.991 54.000 -0.012 0.000 0.882 167 D CB 0.356 41.146 40.800 -0.017 0.000 1.038 167 D HN 0.036 nan 8.370 nan 0.000 0.499 168 L N 3.076 124.281 121.223 -0.030 0.000 2.592 168 L HA 0.189 4.529 4.340 -0.000 0.000 0.227 168 L C 1.296 178.116 176.870 -0.083 0.000 1.127 168 L CA -0.190 54.615 54.840 -0.059 0.000 0.884 168 L CB -0.019 42.029 42.059 -0.018 0.000 1.065 168 L HN 0.070 nan 8.230 nan 0.000 0.457 169 R N 0.722 121.186 120.500 -0.059 0.000 2.566 169 R HA 0.119 4.459 4.340 -0.000 0.000 0.273 169 R C 1.258 177.519 176.300 -0.065 0.000 0.981 169 R CA 1.018 57.088 56.100 -0.050 0.000 1.091 169 R CB 0.059 30.338 30.300 -0.035 0.000 0.924 169 R HN 0.343 nan 8.270 nan 0.000 0.411 170 G N 1.834 110.604 108.800 -0.049 0.000 2.279 170 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.223 170 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.223 170 G C -0.225 174.638 174.900 -0.061 0.000 1.015 170 G CA -0.185 44.885 45.100 -0.051 0.000 0.621 170 G HN 0.429 nan 8.290 nan 0.000 0.506 171 K N 1.561 121.903 120.400 -0.096 0.000 2.382 171 K HA 0.478 4.798 4.320 -0.000 0.000 0.275 171 K C 0.342 176.958 176.600 0.027 0.000 1.009 171 K CA 0.072 56.301 56.287 -0.096 0.000 0.970 171 K CB 0.508 32.896 32.500 -0.187 0.000 0.934 171 K HN 0.071 nan 8.250 nan 0.000 0.479 172 K N 3.262 123.696 120.400 0.055 0.000 2.273 172 K HA 0.089 4.409 4.320 -0.000 0.000 0.287 172 K C -0.800 175.895 176.600 0.157 0.000 1.089 172 K CA -0.268 56.077 56.287 0.097 0.000 0.909 172 K CB 0.166 32.709 32.500 0.072 0.000 1.123 172 K HN 0.506 nan 8.250 nan 0.000 0.473 173 Y N 2.080 122.411 120.300 0.052 0.000 2.328 173 Y HA 0.265 4.815 4.550 -0.000 0.000 0.337 173 Y C -0.510 175.431 175.900 0.068 0.000 1.008 173 Y CA -0.715 57.430 58.100 0.075 0.000 1.129 173 Y CB 1.138 39.644 38.460 0.075 0.000 1.185 173 Y HN 0.200 nan 8.280 nan 0.000 0.476 174 V N 8.329 128.055 119.914 -0.313 0.000 2.376 174 V HA 0.215 4.334 4.120 -0.000 0.000 0.287 174 V C -0.945 175.003 176.094 -0.243 0.000 1.015 174 V CA -0.830 61.350 62.300 -0.199 0.000 0.834 174 V CB 1.240 32.912 31.823 -0.251 0.000 1.001 174 V HN 0.614 nan 8.190 nan 0.000 0.428 175 L N 5.655 126.892 121.223 0.024 0.000 2.259 175 L HA 0.614 4.954 4.340 -0.000 0.000 0.288 175 L C 0.192 177.192 176.870 0.216 0.000 1.051 175 L CA 0.765 55.709 54.840 0.174 0.000 0.824 175 L CB 1.184 43.451 42.059 0.346 0.000 1.206 175 L HN 0.675 nan 8.230 nan 0.000 0.429 176 T N 4.584 119.256 114.554 0.196 0.000 2.824 176 T HA 0.325 4.675 4.350 -0.000 0.000 0.280 176 T C -0.732 174.172 174.700 0.341 0.000 0.995 176 T CA -0.474 61.794 62.100 0.281 0.000 1.009 176 T CB 0.276 69.284 68.868 0.232 0.000 0.955 176 T HN 0.625 nan 8.240 nan 0.000 0.452 177 W N 4.114 125.456 121.300 0.070 0.000 2.150 177 W HA 0.521 5.180 4.660 -0.000 0.000 0.341 177 W C 0.014 176.430 176.519 -0.171 0.000 1.276 177 W CA 0.050 57.193 57.345 -0.336 0.000 1.238 177 W CB 0.732 29.601 29.460 -0.986 0.000 1.128 177 W HN 0.681 nan 8.180 nan 0.000 0.581 178 T N 3.943 117.873 114.554 -1.040 0.000 2.841 178 T HA 0.260 4.610 4.350 -0.000 0.000 0.296 178 T C -1.403 172.304 174.700 -1.656 0.000 1.166 178 T CA -0.614 60.984 62.100 -0.837 0.000 1.007 178 T CB 0.448 69.162 68.868 -0.256 0.000 1.253 178 T HN 0.347 nan 8.240 nan 0.000 0.511 179 Y N 2.596 122.328 120.300 -0.948 0.000 2.357 179 Y HA 0.526 5.076 4.550 -0.000 0.000 0.340 179 Y C 0.102 175.792 175.900 -0.349 0.000 1.260 179 Y CA 0.204 57.917 58.100 -0.645 0.000 1.425 179 Y CB 0.479 38.836 38.460 -0.172 0.000 1.326 179 Y HN 0.693 nan 8.280 nan 0.000 0.580 180 H N 5.829 124.005 119.070 -1.490 0.000 3.140 180 H HA 0.178 4.734 4.556 -0.000 0.000 0.336 180 H C -2.446 172.188 175.328 -1.157 0.000 1.142 180 H CA -1.493 53.942 56.048 -1.022 0.000 1.308 180 H CB 2.520 31.935 29.762 -0.579 0.000 1.970 180 H HN 0.429 nan 8.280 nan 0.000 0.521 181 P HA -0.093 nan 4.420 nan 0.000 0.221 181 P C -0.301 176.963 177.300 -0.060 0.000 1.145 181 P CA 1.094 64.067 63.100 -0.212 0.000 0.795 181 P CB 0.872 32.499 31.700 -0.121 0.000 0.775 182 K N -0.150 120.297 120.400 0.079 0.000 2.395 182 K HA 0.453 4.773 4.320 -0.000 0.000 0.247 182 K C -2.746 173.593 176.600 -0.435 0.000 0.973 182 K CA -2.633 53.532 56.287 -0.202 0.000 0.828 182 K CB 1.964 34.325 32.500 -0.232 0.000 1.272 182 K HN -0.144 nan 8.250 nan 0.000 0.439 183 P HA 0.190 nan 4.420 nan 0.000 0.281 183 P C -0.843 176.035 177.300 -0.703 0.000 1.252 183 P CA -0.057 62.634 63.100 -0.682 0.000 0.778 183 P CB 0.727 31.622 31.700 -1.343 0.000 0.895 184 L N 2.119 123.122 121.223 -0.367 0.000 2.271 184 L HA 0.468 4.808 4.340 -0.000 0.000 0.265 184 L C 0.953 177.947 176.870 0.207 0.000 1.013 184 L CA -1.244 53.469 54.840 -0.212 0.000 0.820 184 L CB 0.955 42.844 42.059 -0.282 0.000 1.352 184 L HN 0.319 nan 8.230 nan 0.000 0.443 185 N N 0.106 118.950 118.700 0.239 0.000 2.441 185 N HA -0.024 4.715 4.740 -0.000 0.000 0.251 185 N C 0.689 176.241 175.510 0.071 0.000 1.242 185 N CA 0.435 53.592 53.050 0.178 0.000 0.898 185 N CB 1.137 39.558 38.487 -0.110 0.000 1.100 185 N HN 0.701 nan 8.380 nan 0.000 0.443 186 T N 0.048 114.582 114.554 -0.033 0.000 3.065 186 T HA 0.205 4.555 4.350 -0.000 0.000 0.252 186 T C 1.714 176.248 174.700 -0.276 0.000 1.099 186 T CA 0.401 62.352 62.100 -0.248 0.000 1.063 186 T CB -0.223 68.345 68.868 -0.501 0.000 0.948 186 T HN 0.473 nan 8.240 nan 0.000 0.506 187 A N 2.040 124.757 122.820 -0.171 0.000 1.893 187 A HA -0.167 4.153 4.320 -0.000 0.000 0.222 187 A C 2.504 180.010 177.584 -0.129 0.000 1.309 187 A CA 2.520 54.465 52.037 -0.153 0.000 0.681 187 A CB -1.504 17.439 19.000 -0.094 0.000 0.842 187 A HN 0.437 nan 8.150 nan 0.000 0.468 188 V N -0.485 119.389 119.914 -0.066 0.000 2.407 188 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 188 V C 3.022 179.071 176.094 -0.074 0.000 1.055 188 V CA 2.134 64.418 62.300 -0.027 0.000 1.049 188 V CB -1.333 30.458 31.823 -0.054 0.000 0.662 188 V HN 0.717 nan 8.190 nan 0.000 0.455 189 A N 0.613 123.326 122.820 -0.177 0.000 1.902 189 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 189 A C 2.074 179.493 177.584 -0.275 0.000 1.181 189 A CA 1.916 53.798 52.037 -0.258 0.000 0.623 189 A CB -0.631 17.942 19.000 -0.711 0.000 0.818 189 A HN 0.606 nan 8.150 nan 0.000 0.443 190 N N 0.349 118.803 118.700 -0.411 0.000 2.120 190 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 190 N C 1.923 177.270 175.510 -0.271 0.000 1.024 190 N CA 1.585 54.310 53.050 -0.542 0.000 0.852 190 N CB -0.557 37.200 38.487 -1.217 0.000 1.003 190 N HN 0.410 nan 8.380 nan 0.000 0.424 191 S N 0.701 116.305 115.700 -0.161 0.000 2.368 191 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 191 S C 2.090 176.699 174.600 0.015 0.000 1.029 191 S CA 0.928 59.118 58.200 -0.017 0.000 0.988 191 S CB -0.203 63.011 63.200 0.024 0.000 0.838 191 S HN 0.493 nan 8.310 nan 0.000 0.462 192 A N 1.250 124.086 122.820 0.028 0.000 1.877 192 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 192 A C 2.107 179.724 177.584 0.055 0.000 1.186 192 A CA 1.456 53.535 52.037 0.071 0.000 0.620 192 A CB -0.805 18.356 19.000 0.269 0.000 0.822 192 A HN 0.434 nan 8.150 nan 0.000 0.443 193 L N -0.209 121.057 121.223 0.071 0.000 2.046 193 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 193 L C 2.538 179.451 176.870 0.072 0.000 1.077 193 L CA 2.711 57.599 54.840 0.080 0.000 0.747 193 L CB -0.823 41.282 42.059 0.078 0.000 0.896 193 L HN 0.408 nan 8.230 nan 0.000 0.432 194 T N -0.560 114.061 114.554 0.111 0.000 2.708 194 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 194 T C 1.812 176.547 174.700 0.059 0.000 1.037 194 T CA 1.823 64.024 62.100 0.168 0.000 1.146 194 T CB -0.289 68.754 68.868 0.292 0.000 0.865 194 T HN 0.274 nan 8.240 nan 0.000 0.435 195 I N 1.243 121.818 120.570 0.007 0.000 2.406 195 I HA 0.161 4.331 4.170 -0.000 0.000 0.249 195 I C 2.446 178.484 176.117 -0.132 0.000 1.122 195 I CA 0.503 61.777 61.300 -0.042 0.000 1.431 195 I CB -0.655 37.330 38.000 -0.025 0.000 1.087 195 I HN 0.159 nan 8.210 nan 0.000 0.424 196 A N -0.308 122.363 122.820 -0.250 0.000 1.902 196 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 196 A C 2.390 179.829 177.584 -0.242 0.000 1.181 196 A CA 2.511 54.255 52.037 -0.488 0.000 0.623 196 A CB -1.523 16.869 19.000 -1.013 0.000 0.818 196 A HN 0.542 nan 8.150 nan 0.000 0.443 197 T N -2.921 111.564 114.554 -0.115 0.000 2.942 197 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 197 T C 1.904 176.587 174.700 -0.029 0.000 1.062 197 T CA 1.299 63.376 62.100 -0.038 0.000 1.139 197 T CB -0.202 68.679 68.868 0.022 0.000 0.883 197 T HN 0.310 nan 8.240 nan 0.000 0.468 198 R N 0.498 120.979 120.500 -0.032 0.000 2.148 198 R HA 0.233 4.573 4.340 -0.000 0.000 0.227 198 R C 2.083 178.363 176.300 -0.033 0.000 1.103 198 R CA 0.932 57.018 56.100 -0.023 0.000 0.983 198 R CB -0.618 29.670 30.300 -0.019 0.000 0.874 198 R HN 0.315 nan 8.270 nan 0.000 0.451 199 M N -0.839 118.726 119.600 -0.059 0.000 2.595 199 M HA 0.257 4.737 4.480 -0.000 0.000 0.248 199 M C 0.640 176.911 176.300 -0.048 0.000 1.119 199 M CA 0.988 56.254 55.300 -0.057 0.000 1.079 199 M CB -0.198 32.351 32.600 -0.085 0.000 1.472 199 M HN 0.382 nan 8.290 nan 0.000 0.501 200 G N 1.847 110.621 108.800 -0.044 0.000 2.212 200 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.255 200 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.255 200 G C 0.040 174.923 174.900 -0.029 0.000 1.062 200 G CA 0.080 45.163 45.100 -0.029 0.000 0.815 200 G HN 0.397 nan 8.290 nan 0.000 0.497 201 M N -0.324 119.252 119.600 -0.039 0.000 2.513 201 M HA 0.385 4.865 4.480 -0.000 0.000 0.291 201 M C -0.327 175.988 176.300 0.026 0.000 1.190 201 M CA -0.686 54.607 55.300 -0.011 0.000 0.960 201 M CB 0.694 33.285 32.600 -0.015 0.000 1.517 201 M HN -0.038 nan 8.290 nan 0.000 0.499 202 D N 1.962 122.399 120.400 0.062 0.000 2.468 202 D HA 0.273 4.913 4.640 -0.000 0.000 0.218 202 D C -0.845 175.533 176.300 0.130 0.000 1.155 202 D CA -0.003 54.042 54.000 0.075 0.000 0.924 202 D CB 0.469 41.305 40.800 0.061 0.000 1.029 202 D HN 0.118 nan 8.370 nan 0.000 0.515 203 V N 2.335 122.328 119.914 0.132 0.000 2.461 203 V HA 0.250 4.370 4.120 -0.000 0.000 0.275 203 V C 0.744 176.932 176.094 0.158 0.000 1.047 203 V CA -0.069 62.350 62.300 0.199 0.000 0.955 203 V CB 1.525 33.448 31.823 0.166 0.000 0.988 203 V HN 0.366 nan 8.190 nan 0.000 0.471 204 T N 6.220 120.875 114.554 0.168 0.000 2.833 204 T HA 0.370 4.720 4.350 -0.000 0.000 0.297 204 T C -0.460 174.321 174.700 0.135 0.000 1.015 204 T CA -0.269 61.901 62.100 0.116 0.000 0.963 204 T CB 1.044 69.959 68.868 0.077 0.000 0.955 204 T HN 0.456 nan 8.240 nan 0.000 0.449 205 L N 5.806 127.111 121.223 0.136 0.000 2.356 205 L HA 0.461 4.801 4.340 -0.000 0.000 0.282 205 L C -0.417 176.551 176.870 0.163 0.000 1.132 205 L CA -0.208 54.738 54.840 0.177 0.000 0.923 205 L CB -0.238 41.923 42.059 0.170 0.000 1.278 205 L HN 0.600 nan 8.230 nan 0.000 0.436 206 L N 6.160 127.500 121.223 0.195 0.000 2.290 206 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 206 L C -0.584 176.461 176.870 0.292 0.000 1.078 206 L CA -0.370 54.603 54.840 0.222 0.000 0.815 206 L CB 0.399 42.600 42.059 0.236 0.000 1.162 206 L HN 0.947 nan 8.230 nan 0.000 0.435 207 C N 2.961 122.384 119.300 0.204 0.000 3.239 207 C HA 0.547 5.006 4.460 -0.000 0.000 0.317 207 C C -1.643 173.164 174.990 -0.306 0.000 1.310 207 C CA -1.369 57.586 59.018 -0.104 0.000 1.371 207 C CB 1.481 29.230 27.740 0.015 0.000 1.714 207 C HN 0.586 nan 8.230 nan 0.000 0.473 208 P HA -0.070 nan 4.420 nan 0.000 0.208 208 P C 0.561 177.454 177.300 -0.678 0.000 1.189 208 P CA 3.000 65.270 63.100 -1.383 0.000 0.931 208 P CB -0.234 29.805 31.700 -2.769 0.000 0.783 209 T N -6.839 107.338 114.554 -0.627 0.000 2.916 209 T HA 0.465 4.814 4.350 -0.000 0.000 0.292 209 T C -2.391 172.184 174.700 -0.208 0.000 1.064 209 T CA -2.243 59.575 62.100 -0.470 0.000 1.011 209 T CB 1.642 70.379 68.868 -0.218 0.000 1.152 209 T HN -0.233 nan 8.240 nan 0.000 0.510 210 P HA -0.059 nan 4.420 nan 0.000 0.220 210 P C 0.761 178.124 177.300 0.106 0.000 1.144 210 P CA 0.917 64.074 63.100 0.096 0.000 0.800 210 P CB -0.017 31.719 31.700 0.061 0.000 0.772 211 D N -2.088 118.351 120.400 0.066 0.000 2.178 211 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 211 D C 1.060 177.336 176.300 -0.040 0.000 0.980 211 D CA 1.179 55.205 54.000 0.042 0.000 0.842 211 D CB -0.592 40.268 40.800 0.101 0.000 0.948 211 D HN 0.309 nan 8.370 nan 0.000 0.472 212 Y N 0.255 120.558 120.300 0.006 0.000 2.462 212 Y HA 0.224 4.774 4.550 -0.000 0.000 0.293 212 Y C 0.884 177.004 175.900 0.367 0.000 1.195 212 Y CA -0.326 57.838 58.100 0.108 0.000 1.276 212 Y CB -0.211 38.013 38.460 -0.393 0.000 1.082 212 Y HN -0.120 nan 8.280 nan 0.000 0.514 213 I N 1.211 121.966 120.570 0.309 0.000 2.634 213 I HA -0.033 4.137 4.170 -0.000 0.000 0.284 213 I C 0.232 176.429 176.117 0.134 0.000 1.124 213 I CA -0.144 61.301 61.300 0.242 0.000 1.417 213 I CB 0.651 38.749 38.000 0.164 0.000 1.396 213 I HN -0.023 nan 8.210 nan 0.000 0.571 214 L N 4.136 125.383 121.223 0.039 0.000 2.473 214 L HA 0.083 4.423 4.340 -0.000 0.000 0.268 214 L C 0.825 177.687 176.870 -0.013 0.000 1.215 214 L CA -0.239 54.546 54.840 -0.091 0.000 0.823 214 L CB 0.008 41.974 42.059 -0.154 0.000 1.099 214 L HN 0.605 nan 8.230 nan 0.000 0.483 215 D N 1.176 121.586 120.400 0.016 0.000 2.548 215 D HA -0.102 4.538 4.640 -0.000 0.000 0.231 215 D C 0.953 177.236 176.300 -0.028 0.000 1.142 215 D CA 0.348 54.386 54.000 0.063 0.000 0.866 215 D CB 0.885 41.840 40.800 0.259 0.000 1.190 215 D HN 0.554 nan 8.370 nan 0.000 0.469 216 E N 2.703 122.861 120.200 -0.070 0.000 2.130 216 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 216 E C 2.004 178.457 176.600 -0.244 0.000 0.998 216 E CA 0.791 57.126 56.400 -0.109 0.000 0.806 216 E CB 0.048 29.698 29.700 -0.083 0.000 0.738 216 E HN 0.492 nan 8.360 nan 0.000 0.459 217 R N 0.505 120.736 120.500 -0.448 0.000 2.113 217 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 217 R C 1.859 177.505 176.300 -1.089 0.000 1.142 217 R CA 1.876 57.480 56.100 -0.828 0.000 0.953 217 R CB -0.296 29.288 30.300 -1.193 0.000 0.860 217 R HN 0.291 nan 8.270 nan 0.000 0.438 218 Y N -0.665 119.332 120.300 -0.505 0.000 2.420 218 Y HA -0.024 4.526 4.550 -0.000 0.000 0.292 218 Y C 2.403 178.244 175.900 -0.098 0.000 1.119 218 Y CA 0.186 58.064 58.100 -0.370 0.000 1.229 218 Y CB 0.020 38.312 38.460 -0.280 0.000 1.026 218 Y HN 0.011 nan 8.280 nan 0.000 0.554 219 M N -0.081 119.524 119.600 0.008 0.000 2.175 219 M HA -0.160 4.319 4.480 -0.000 0.000 0.264 219 M C 1.074 177.410 176.300 0.060 0.000 1.063 219 M CA 1.340 56.669 55.300 0.049 0.000 1.119 219 M CB -0.778 31.838 32.600 0.027 0.000 1.377 219 M HN 0.244 nan 8.290 nan 0.000 0.415 220 D N -0.989 119.423 120.400 0.020 0.000 2.162 220 D HA -0.135 4.505 4.640 -0.000 0.000 0.203 220 D C 1.928 178.355 176.300 0.211 0.000 0.967 220 D CA 0.756 54.801 54.000 0.076 0.000 0.840 220 D CB -0.219 40.601 40.800 0.034 0.000 0.972 220 D HN 0.329 nan 8.370 nan 0.000 0.482 221 W N 1.850 123.151 121.300 0.001 0.000 2.358 221 W HA 0.038 4.697 4.660 -0.000 0.000 0.303 221 W C 2.534 179.073 176.519 0.033 0.000 1.208 221 W CA 0.712 58.069 57.345 0.020 0.000 1.274 221 W CB -1.109 28.385 29.460 0.057 0.000 1.138 221 W HN -0.043 nan 8.180 nan 0.000 0.515 222 A N 0.131 123.123 122.820 0.286 0.000 1.902 222 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 222 A C 2.200 179.854 177.584 0.117 0.000 1.181 222 A CA 2.637 54.777 52.037 0.173 0.000 0.623 222 A CB -1.134 17.952 19.000 0.143 0.000 0.818 222 A HN 0.127 nan 8.150 nan 0.000 0.443 223 A N -0.709 122.177 122.820 0.110 0.000 1.898 223 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 223 A C 2.121 179.746 177.584 0.068 0.000 1.181 223 A CA 1.624 53.707 52.037 0.077 0.000 0.620 223 A CB -0.568 18.473 19.000 0.068 0.000 0.819 223 A HN 0.642 nan 8.150 nan 0.000 0.442 224 Q N -0.399 119.451 119.800 0.083 0.000 2.124 224 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 224 Q C 1.724 177.746 176.000 0.037 0.000 0.977 224 Q CA 1.382 57.218 55.803 0.056 0.000 0.850 224 Q CB -0.194 28.579 28.738 0.059 0.000 0.901 224 Q HN 0.618 nan 8.270 nan 0.000 0.429 225 N N -0.071 118.659 118.700 0.049 0.000 2.216 225 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 225 N C 1.828 177.351 175.510 0.022 0.000 1.017 225 N CA 0.798 53.864 53.050 0.027 0.000 0.861 225 N CB -0.261 38.248 38.487 0.037 0.000 0.986 225 N HN 0.027 nan 8.380 nan 0.000 0.428 226 V N 1.679 121.613 119.914 0.033 0.000 2.261 226 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 226 V C 2.426 178.532 176.094 0.020 0.000 1.047 226 V CA 1.837 64.153 62.300 0.026 0.000 1.015 226 V CB -1.013 30.832 31.823 0.036 0.000 0.642 226 V HN 0.288 nan 8.190 nan 0.000 0.446 227 A N -0.395 122.439 122.820 0.023 0.000 1.917 227 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 227 A C 2.151 179.741 177.584 0.011 0.000 1.182 227 A CA 2.293 54.340 52.037 0.017 0.000 0.633 227 A CB -0.458 18.553 19.000 0.019 0.000 0.819 227 A HN 0.679 nan 8.150 nan 0.000 0.448 228 E N -0.741 119.464 120.200 0.008 0.000 2.122 228 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 228 E C 2.094 178.694 176.600 0.000 0.000 0.977 228 E CA 1.016 57.418 56.400 0.002 0.000 0.820 228 E CB -0.008 29.691 29.700 -0.002 0.000 0.770 228 E HN 0.545 nan 8.360 nan 0.000 0.462 229 S N -0.613 115.087 115.700 0.000 0.000 2.496 229 S HA 0.095 4.565 4.470 -0.000 0.000 0.224 229 S C 1.300 175.897 174.600 -0.004 0.000 0.996 229 S CA 0.605 58.802 58.200 -0.004 0.000 0.927 229 S CB 0.661 63.856 63.200 -0.008 0.000 0.774 229 S HN 0.478 nan 8.310 nan 0.000 0.524 230 G N 1.169 109.970 108.800 0.001 0.000 2.165 230 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.226 230 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.226 230 G C 0.244 175.145 174.900 0.002 0.000 1.035 230 G CA -0.073 45.028 45.100 0.001 0.000 0.744 230 G HN 0.772 nan 8.290 nan 0.000 0.501 231 G N -0.685 108.118 108.800 0.006 0.000 2.940 231 G HA2 0.977 4.937 3.960 -0.000 0.000 0.164 231 G HA3 0.977 4.937 3.960 -0.000 0.000 0.164 231 G C 0.142 175.055 174.900 0.021 0.000 1.326 231 G CA 0.546 45.652 45.100 0.009 0.000 1.020 231 G HN 1.886 nan 8.290 nan 0.000 0.586 232 S N -1.706 114.012 115.700 0.030 0.000 2.543 232 S HA 0.576 5.046 4.470 -0.000 0.000 0.274 232 S C -1.635 172.996 174.600 0.052 0.000 1.149 232 S CA -0.645 57.578 58.200 0.039 0.000 0.866 232 S CB 1.746 64.968 63.200 0.038 0.000 1.111 232 S HN 0.947 nan 8.310 nan 0.000 0.457 233 L N 1.403 122.659 121.223 0.054 0.000 2.342 233 L HA 0.815 5.155 4.340 -0.000 0.000 0.271 233 L C -0.744 176.163 176.870 0.060 0.000 1.008 233 L CA -0.065 54.814 54.840 0.065 0.000 0.818 233 L CB 1.816 43.915 42.059 0.066 0.000 1.296 233 L HN 1.009 nan 8.230 nan 0.000 0.427 234 Q N 3.101 122.941 119.800 0.066 0.000 2.327 234 Q HA 0.498 4.838 4.340 -0.000 0.000 0.265 234 Q C -2.166 173.861 176.000 0.044 0.000 0.993 234 Q CA -0.634 55.200 55.803 0.051 0.000 0.885 234 Q CB 2.193 30.962 28.738 0.051 0.000 1.379 234 Q HN 0.536 nan 8.270 nan 0.000 0.408 235 V N 2.269 122.193 119.914 0.016 0.000 2.539 235 V HA 0.719 4.839 4.120 -0.000 0.000 0.292 235 V C -0.230 175.795 176.094 -0.116 0.000 1.045 235 V CA -0.231 62.050 62.300 -0.032 0.000 0.945 235 V CB 1.592 33.395 31.823 -0.034 0.000 0.993 235 V HN 0.734 nan 8.190 nan 0.000 0.464 236 S N 1.661 117.247 115.700 -0.190 0.000 2.556 236 S HA 0.554 5.024 4.470 -0.000 0.000 0.271 236 S C -0.434 173.994 174.600 -0.287 0.000 1.135 236 S CA -0.613 57.468 58.200 -0.198 0.000 0.858 236 S CB 1.369 64.566 63.200 -0.004 0.000 1.114 236 S HN 0.812 nan 8.310 nan 0.000 0.468 237 H N 1.578 120.736 119.070 0.148 0.000 2.923 237 H HA 0.309 4.865 4.556 -0.000 0.000 0.268 237 H C -0.897 174.563 175.328 0.220 0.000 1.148 237 H CA -0.179 55.977 56.048 0.180 0.000 1.146 237 H CB 0.355 30.192 29.762 0.125 0.000 1.607 237 H HN 0.585 nan 8.280 nan 0.000 0.566 238 D N 0.686 121.227 120.400 0.235 0.000 2.414 238 D HA 0.227 4.867 4.640 -0.000 0.000 0.232 238 D C 1.212 177.604 176.300 0.154 0.000 1.070 238 D CA -0.377 53.729 54.000 0.178 0.000 0.839 238 D CB 0.854 41.733 40.800 0.131 0.000 1.079 238 D HN -0.060 nan 8.370 nan 0.000 0.521 239 I N 2.425 123.054 120.570 0.098 0.000 2.039 239 I HA -0.283 3.887 4.170 -0.000 0.000 0.233 239 I C 1.391 177.615 176.117 0.178 0.000 1.040 239 I CA 1.267 62.619 61.300 0.086 0.000 1.308 239 I CB -0.166 37.758 38.000 -0.128 0.000 1.035 239 I HN 0.471 nan 8.210 nan 0.000 0.392 240 D N 0.705 121.150 120.400 0.074 0.000 2.149 240 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 240 D C 2.321 178.694 176.300 0.122 0.000 1.001 240 D CA 1.948 55.992 54.000 0.072 0.000 0.849 240 D CB -0.210 40.601 40.800 0.019 0.000 0.939 240 D HN 0.419 nan 8.370 nan 0.000 0.449 241 S N 0.165 115.930 115.700 0.109 0.000 2.383 241 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 241 S C 2.150 176.820 174.600 0.117 0.000 1.026 241 S CA 1.002 59.262 58.200 0.099 0.000 0.981 241 S CB -0.515 62.735 63.200 0.082 0.000 0.818 241 S HN 0.277 nan 8.310 nan 0.000 0.472 242 A N 1.123 124.028 122.820 0.141 0.000 1.858 242 A HA 0.002 4.321 4.320 -0.000 0.000 0.216 242 A C 2.054 179.694 177.584 0.093 0.000 1.190 242 A CA 1.525 53.625 52.037 0.105 0.000 0.617 242 A CB -1.392 17.666 19.000 0.098 0.000 0.827 242 A HN 0.581 nan 8.150 nan 0.000 0.443 243 Y N 0.256 120.588 120.300 0.054 0.000 2.403 243 Y HA 0.106 4.656 4.550 -0.000 0.000 0.291 243 Y C 1.812 177.741 175.900 0.049 0.000 1.143 243 Y CA 0.100 58.230 58.100 0.051 0.000 1.257 243 Y CB -0.639 37.841 38.460 0.034 0.000 0.984 243 Y HN 0.304 nan 8.280 nan 0.000 0.550 244 A N 0.802 123.735 122.820 0.189 0.000 2.540 244 A HA 0.280 4.600 4.320 -0.000 0.000 0.268 244 A C 1.684 179.328 177.584 0.101 0.000 1.061 244 A CA 0.913 53.023 52.037 0.123 0.000 0.821 244 A CB -1.347 17.709 19.000 0.093 0.000 0.970 244 A HN 0.930 nan 8.150 nan 0.000 0.524 245 G N 1.299 110.160 108.800 0.101 0.000 2.166 245 G HA2 0.086 4.046 3.960 -0.000 0.000 0.260 245 G HA3 0.086 4.046 3.960 -0.000 0.000 0.260 245 G C 0.619 175.574 174.900 0.092 0.000 0.986 245 G CA 0.610 45.763 45.100 0.088 0.000 0.683 245 G HN 2.259 nan 8.290 nan 0.000 0.527 246 A N -0.341 122.540 122.820 0.102 0.000 2.483 246 A HA 0.517 4.837 4.320 -0.000 0.000 0.238 246 A C 1.186 178.847 177.584 0.129 0.000 1.070 246 A CA 0.819 52.909 52.037 0.088 0.000 0.770 246 A CB 0.351 19.372 19.000 0.035 0.000 1.008 246 A HN 0.247 nan 8.150 nan 0.000 0.497 247 D N 0.112 120.603 120.400 0.152 0.000 2.338 247 D HA 0.156 4.795 4.640 -0.000 0.000 0.208 247 D C -0.129 176.368 176.300 0.329 0.000 0.997 247 D CA 1.076 55.236 54.000 0.266 0.000 0.880 247 D CB 0.506 41.437 40.800 0.218 0.000 0.980 247 D HN 0.239 nan 8.370 nan 0.000 0.509 248 V N 1.174 121.207 119.914 0.199 0.000 2.760 248 V HA 0.353 4.473 4.120 -0.000 0.000 0.309 248 V C -0.485 175.553 176.094 -0.093 0.000 1.077 248 V CA -0.836 61.528 62.300 0.107 0.000 0.910 248 V CB 3.020 34.959 31.823 0.194 0.000 1.008 248 V HN -0.271 nan 8.190 nan 0.000 0.424 249 V N 4.268 124.174 119.914 -0.013 0.000 2.443 249 V HA 0.437 4.557 4.120 -0.000 0.000 0.293 249 V C -1.277 174.875 176.094 0.096 0.000 1.021 249 V CA -0.633 61.661 62.300 -0.009 0.000 0.848 249 V CB 1.676 33.599 31.823 0.168 0.000 0.998 249 V HN 0.833 nan 8.190 nan 0.000 0.424 250 Y N 3.632 123.807 120.300 -0.209 0.000 2.328 250 Y HA 0.740 5.290 4.550 -0.000 0.000 0.333 250 Y C 0.369 176.261 175.900 -0.014 0.000 0.958 250 Y CA -0.633 57.365 58.100 -0.171 0.000 1.167 250 Y CB 1.434 39.785 38.460 -0.180 0.000 1.151 250 Y HN 0.763 nan 8.280 nan 0.000 0.470 251 A N 5.096 127.842 122.820 -0.123 0.000 2.282 251 A HA 0.840 5.160 4.320 -0.000 0.000 0.319 251 A C -1.185 176.311 177.584 -0.147 0.000 1.121 251 A CA -0.579 51.489 52.037 0.051 0.000 0.836 251 A CB 1.445 20.655 19.000 0.350 0.000 1.146 251 A HN 0.617 nan 8.150 nan 0.000 0.494 252 K N -0.104 120.291 120.400 -0.008 0.000 2.600 252 K HA 0.421 4.741 4.320 -0.000 0.000 0.262 252 K C -1.222 175.353 176.600 -0.041 0.000 0.935 252 K CA 0.042 56.317 56.287 -0.020 0.000 0.866 252 K CB 1.503 33.979 32.500 -0.041 0.000 1.354 252 K HN 0.800 nan 8.250 nan 0.000 0.419 253 S N 3.227 118.838 115.700 -0.149 0.000 2.565 253 S HA 0.920 5.390 4.470 -0.000 0.000 0.290 253 S C -1.554 173.024 174.600 -0.037 0.000 1.150 253 S CA -0.343 57.550 58.200 -0.511 0.000 1.058 253 S CB 0.257 63.129 63.200 -0.546 0.000 1.032 253 S HN 0.579 nan 8.310 nan 0.000 0.510 254 W N 1.665 122.952 121.300 -0.023 0.000 3.146 254 W HA 0.699 5.359 4.660 -0.000 0.000 0.319 254 W C -0.491 176.239 176.519 0.352 0.000 1.258 254 W CA -1.080 56.344 57.345 0.130 0.000 1.189 254 W CB 0.142 29.690 29.460 0.146 0.000 1.412 254 W HN 0.820 nan 8.180 nan 0.000 0.567 255 G N 1.012 110.079 108.800 0.445 0.000 2.395 255 G HA2 0.546 4.506 3.960 -0.000 0.000 0.283 255 G HA3 0.546 4.506 3.960 -0.000 0.000 0.283 255 G C -0.414 174.821 174.900 0.559 0.000 1.178 255 G CA -0.451 44.880 45.100 0.384 0.000 0.837 255 G HN 1.137 nan 8.290 nan 0.000 0.518 256 A N 2.347 125.236 122.820 0.115 0.000 2.515 256 A HA 0.239 4.559 4.320 -0.000 0.000 0.263 256 A C 1.612 179.355 177.584 0.266 0.000 1.096 256 A CA -0.330 51.601 52.037 -0.177 0.000 0.769 256 A CB -0.027 18.569 19.000 -0.673 0.000 1.040 256 A HN 0.752 nan 8.150 nan 0.000 0.505 257 L N 4.141 125.443 121.223 0.133 0.000 2.021 257 L HA -0.155 4.184 4.340 -0.000 0.000 0.215 257 L C -0.101 176.781 176.870 0.020 0.000 1.074 257 L CA 1.802 56.621 54.840 -0.035 0.000 0.760 257 L CB -1.418 40.384 42.059 -0.428 0.000 0.889 257 L HN 0.585 nan 8.230 nan 0.000 0.433 258 P HA -0.196 nan 4.420 nan 0.000 0.223 258 P C 0.991 178.082 177.300 -0.350 0.000 1.144 258 P CA 1.541 64.529 63.100 -0.187 0.000 0.783 258 P CB -0.088 31.451 31.700 -0.268 0.000 0.771 259 F N -2.216 117.591 119.950 -0.238 0.000 2.641 259 F HA 0.283 4.810 4.527 -0.000 0.000 0.302 259 F C 0.993 176.194 175.800 -0.998 0.000 1.098 259 F CA -0.819 56.902 58.000 -0.465 0.000 1.318 259 F CB -0.739 38.035 39.000 -0.377 0.000 1.035 259 F HN -0.283 nan 8.300 nan 0.000 0.551 260 F N 1.127 120.655 119.950 -0.703 0.000 2.578 260 F HA 0.366 4.893 4.527 -0.000 0.000 0.381 260 F C 1.452 176.979 175.800 -0.454 0.000 1.069 260 F CA 0.772 58.393 58.000 -0.633 0.000 1.231 260 F CB 0.370 39.353 39.000 -0.028 0.000 1.086 260 F HN 0.276 nan 8.300 nan 0.000 0.564 261 G N 3.197 111.747 108.800 -0.417 0.000 2.179 261 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 261 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 261 G C 0.116 174.900 174.900 -0.194 0.000 0.977 261 G CA 0.324 45.350 45.100 -0.123 0.000 0.641 261 G HN 0.838 nan 8.290 nan 0.000 0.533 262 N N -0.945 117.494 118.700 -0.436 0.000 2.666 262 N HA 0.361 5.101 4.740 -0.000 0.000 0.253 262 N C 0.544 175.961 175.510 -0.155 0.000 1.621 262 N CA -0.486 52.449 53.050 -0.192 0.000 0.785 262 N CB -0.112 38.300 38.487 -0.125 0.000 1.332 262 N HN 0.277 nan 8.380 nan 0.000 0.514 263 W N 0.293 121.654 121.300 0.102 0.000 2.584 263 W HA 0.165 4.825 4.660 -0.000 0.000 0.264 263 W C 1.869 178.420 176.519 0.054 0.000 1.264 263 W CA -0.222 57.162 57.345 0.066 0.000 1.306 263 W CB 0.355 29.807 29.460 -0.014 0.000 1.110 263 W HN 0.309 nan 8.180 nan 0.000 0.606 264 E N 0.952 121.298 120.200 0.244 0.000 2.065 264 E HA -0.221 4.129 4.350 -0.000 0.000 0.201 264 E C -0.348 176.342 176.600 0.150 0.000 1.016 264 E CA 1.732 58.231 56.400 0.166 0.000 0.818 264 E CB -1.952 27.821 29.700 0.121 0.000 0.749 264 E HN 0.223 nan 8.360 nan 0.000 0.453 265 P HA -0.044 nan 4.420 nan 0.000 0.245 265 P C 1.071 178.434 177.300 0.105 0.000 1.212 265 P CA 0.841 64.046 63.100 0.175 0.000 0.774 265 P CB 0.187 32.032 31.700 0.241 0.000 0.999 266 E N 0.974 121.198 120.200 0.040 0.000 2.216 266 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 266 E C 1.603 178.194 176.600 -0.014 0.000 0.973 266 E CA 0.413 56.675 56.400 -0.229 0.000 0.851 266 E CB 0.137 29.743 29.700 -0.157 0.000 0.804 266 E HN 0.178 nan 8.360 nan 0.000 0.477 267 K N 1.137 121.587 120.400 0.083 0.000 2.015 267 K HA -0.156 4.164 4.320 -0.000 0.000 0.216 267 K C -0.612 176.050 176.600 0.104 0.000 1.052 267 K CA 2.083 58.431 56.287 0.101 0.000 0.937 267 K CB -1.125 31.431 32.500 0.094 0.000 0.719 267 K HN 0.233 nan 8.250 nan 0.000 0.446 268 P HA -0.174 nan 4.420 nan 0.000 0.218 268 P C 1.393 178.739 177.300 0.076 0.000 1.148 268 P CA 1.522 64.664 63.100 0.069 0.000 0.822 268 P CB -0.094 31.640 31.700 0.058 0.000 0.784 269 I N 0.704 121.319 120.570 0.075 0.000 2.193 269 I HA -0.186 3.983 4.170 -0.000 0.000 0.240 269 I C 3.044 179.296 176.117 0.226 0.000 1.084 269 I CA 1.357 62.730 61.300 0.122 0.000 1.365 269 I CB -0.644 37.379 38.000 0.039 0.000 1.064 269 I HN -0.065 nan 8.210 nan 0.000 0.410 270 R N 0.985 121.615 120.500 0.217 0.000 2.120 270 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 270 R C 1.350 177.911 176.300 0.435 0.000 1.123 270 R CA 1.935 58.227 56.100 0.321 0.000 0.975 270 R CB -0.729 29.811 30.300 0.400 0.000 0.866 270 R HN 0.225 nan 8.270 nan 0.000 0.446 271 D N 1.443 122.023 120.400 0.300 0.000 2.263 271 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 271 D C 1.511 177.793 176.300 -0.029 0.000 0.971 271 D CA 1.486 55.570 54.000 0.140 0.000 0.867 271 D CB -0.019 40.848 40.800 0.113 0.000 0.929 271 D HN 0.680 nan 8.370 nan 0.000 0.492 272 Q N -0.929 118.859 119.800 -0.020 0.000 2.280 272 Q HA 0.012 4.351 4.340 -0.000 0.000 0.202 272 Q C -0.150 175.655 176.000 -0.326 0.000 0.903 272 Q CA 0.213 55.901 55.803 -0.192 0.000 0.948 272 Q CB 0.045 28.620 28.738 -0.272 0.000 1.058 272 Q HN 0.316 nan 8.270 nan 0.000 0.493 273 Y N 0.515 120.846 120.300 0.051 0.000 2.698 273 Y HA 0.285 4.835 4.550 -0.000 0.000 0.261 273 Y C 0.967 176.884 175.900 0.028 0.000 1.104 273 Y CA -0.537 57.590 58.100 0.045 0.000 1.145 273 Y CB 0.845 39.195 38.460 -0.184 0.000 1.191 273 Y HN 0.150 nan 8.280 nan 0.000 0.564 274 Q N -0.069 119.706 119.800 -0.041 0.000 2.364 274 Q HA -0.169 4.171 4.340 -0.000 0.000 0.207 274 Q C 1.622 177.628 176.000 0.010 0.000 0.970 274 Q CA 1.253 56.906 55.803 -0.251 0.000 0.888 274 Q CB -0.141 28.295 28.738 -0.503 0.000 0.951 274 Q HN 0.720 nan 8.270 nan 0.000 0.469 275 H N -1.625 117.496 119.070 0.085 0.000 2.563 275 H HA -0.028 4.528 4.556 -0.000 0.000 0.272 275 H C 0.952 176.315 175.328 0.058 0.000 1.005 275 H CA 0.387 56.452 56.048 0.029 0.000 1.171 275 H CB -0.404 29.335 29.762 -0.038 0.000 1.351 275 H HN 0.222 nan 8.280 nan 0.000 0.602 276 F N 1.565 121.407 119.950 -0.179 0.000 2.699 276 F HA 0.121 4.648 4.527 -0.000 0.000 0.298 276 F C 1.499 177.318 175.800 0.032 0.000 1.154 276 F CA -0.238 57.763 58.000 0.001 0.000 1.457 276 F CB -0.056 39.069 39.000 0.208 0.000 1.106 276 F HN 0.110 nan 8.300 nan 0.000 0.585 277 I N 1.076 121.717 120.570 0.119 0.000 2.948 277 I HA -0.114 4.056 4.170 -0.000 0.000 0.303 277 I C -0.142 175.969 176.117 -0.010 0.000 1.224 277 I CA 0.003 61.327 61.300 0.039 0.000 1.442 277 I CB 0.543 38.544 38.000 0.002 0.000 1.328 277 I HN -0.367 nan 8.210 nan 0.000 0.578 278 V N 8.044 127.931 119.914 -0.043 0.000 2.405 278 V HA 0.147 4.267 4.120 -0.000 0.000 0.264 278 V C -0.101 175.859 176.094 -0.223 0.000 1.048 278 V CA -0.235 61.988 62.300 -0.128 0.000 0.966 278 V CB 0.601 32.275 31.823 -0.248 0.000 1.015 278 V HN 0.862 nan 8.190 nan 0.000 0.477 279 D N 2.572 122.847 120.400 -0.207 0.000 2.654 279 D HA 0.320 4.960 4.640 -0.000 0.000 0.255 279 D C 0.745 176.935 176.300 -0.184 0.000 1.101 279 D CA -0.845 53.044 54.000 -0.184 0.000 1.116 279 D CB 0.862 41.577 40.800 -0.140 0.000 1.348 279 D HN 0.295 nan 8.370 nan 0.000 0.609 280 E N -0.741 119.375 120.200 -0.139 0.000 2.110 280 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 280 E C 1.848 178.379 176.600 -0.115 0.000 0.988 280 E CA 0.611 56.945 56.400 -0.111 0.000 0.804 280 E CB 0.052 29.705 29.700 -0.079 0.000 0.745 280 E HN 0.374 nan 8.360 nan 0.000 0.458 281 R N 1.639 122.059 120.500 -0.133 0.000 2.070 281 R HA -0.163 4.177 4.340 -0.000 0.000 0.233 281 R C 2.062 178.244 176.300 -0.197 0.000 1.137 281 R CA 1.697 57.714 56.100 -0.139 0.000 0.945 281 R CB 0.061 30.279 30.300 -0.137 0.000 0.845 281 R HN 0.004 nan 8.270 nan 0.000 0.430 282 K N -0.348 119.856 120.400 -0.326 0.000 2.097 282 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 282 K C 2.046 178.430 176.600 -0.360 0.000 1.049 282 K CA 1.331 57.245 56.287 -0.622 0.000 0.933 282 K CB -0.055 31.763 32.500 -1.136 0.000 0.717 282 K HN 0.169 nan 8.250 nan 0.000 0.442 283 M N 0.311 119.817 119.600 -0.157 0.000 2.476 283 M HA 0.009 4.489 4.480 -0.000 0.000 0.262 283 M C 2.141 178.460 176.300 0.032 0.000 1.079 283 M CA 0.889 56.206 55.300 0.028 0.000 1.104 283 M CB -0.787 31.811 32.600 -0.004 0.000 1.409 283 M HN 0.168 nan 8.290 nan 0.000 0.467 284 A N -0.004 122.801 122.820 -0.024 0.000 1.970 284 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 284 A C 2.141 179.737 177.584 0.020 0.000 1.170 284 A CA 0.773 52.807 52.037 -0.004 0.000 0.645 284 A CB -0.630 18.352 19.000 -0.030 0.000 0.816 284 A HN 0.469 nan 8.150 nan 0.000 0.447 285 L N 0.766 121.997 121.223 0.014 0.000 2.465 285 L HA -0.010 4.330 4.340 -0.000 0.000 0.224 285 L C 1.441 178.376 176.870 0.109 0.000 1.145 285 L CA 0.672 55.541 54.840 0.050 0.000 0.834 285 L CB -0.882 41.198 42.059 0.036 0.000 0.944 285 L HN 0.522 nan 8.230 nan 0.000 0.451 286 T N -3.367 111.271 114.554 0.141 0.000 2.882 286 T HA 0.050 4.400 4.350 -0.000 0.000 0.287 286 T C 0.503 175.275 174.700 0.121 0.000 1.014 286 T CA -0.697 61.498 62.100 0.159 0.000 1.049 286 T CB 1.013 69.999 68.868 0.198 0.000 1.001 286 T HN -0.012 nan 8.240 nan 0.000 0.525 287 N N 1.591 120.364 118.700 0.122 0.000 3.193 287 N HA -0.019 4.721 4.740 -0.000 0.000 0.312 287 N C 0.373 175.963 175.510 0.132 0.000 1.261 287 N CA 0.066 53.182 53.050 0.111 0.000 1.208 287 N CB -1.635 36.913 38.487 0.103 0.000 1.471 287 N HN 0.781 nan 8.380 nan 0.000 0.548 288 N N -0.463 118.310 118.700 0.121 0.000 2.735 288 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 288 N C 0.011 175.621 175.510 0.166 0.000 1.083 288 N CA 0.943 54.069 53.050 0.126 0.000 0.703 288 N CB -1.290 37.269 38.487 0.119 0.000 1.005 288 N HN 0.564 nan 8.380 nan 0.000 0.550 289 G N -0.666 108.237 108.800 0.170 0.000 2.614 289 G HA2 0.357 4.317 3.960 -0.000 0.000 0.239 289 G HA3 0.357 4.317 3.960 -0.000 0.000 0.239 289 G C -0.032 174.957 174.900 0.149 0.000 1.240 289 G CA 0.117 45.333 45.100 0.192 0.000 0.842 289 G HN 0.472 nan 8.290 nan 0.000 0.584 290 V N 1.703 121.676 119.914 0.098 0.000 2.539 290 V HA 0.722 4.842 4.120 -0.000 0.000 0.292 290 V C -0.844 175.317 176.094 0.111 0.000 1.045 290 V CA -0.954 61.326 62.300 -0.034 0.000 0.945 290 V CB 1.182 32.750 31.823 -0.426 0.000 0.993 290 V HN 0.558 nan 8.190 nan 0.000 0.464 291 F N 5.653 125.599 119.950 -0.007 0.000 2.508 291 F HA 0.813 5.340 4.527 -0.000 0.000 0.325 291 F C -0.081 175.780 175.800 0.102 0.000 1.090 291 F CA 0.125 58.163 58.000 0.065 0.000 0.945 291 F CB 2.042 41.085 39.000 0.071 0.000 1.156 291 F HN 0.601 nan 8.300 nan 0.000 0.463 292 S N 3.537 118.675 115.700 -0.936 0.000 2.625 292 S HA 0.503 4.973 4.470 -0.000 0.000 0.271 292 S C -2.187 171.986 174.600 -0.713 0.000 1.161 292 S CA -0.469 57.371 58.200 -0.600 0.000 0.820 292 S CB 1.276 64.501 63.200 0.042 0.000 1.137 292 S HN 0.972 nan 8.310 nan 0.000 0.470 293 H N 0.178 118.986 119.070 -0.437 0.000 3.079 293 H HA 0.266 4.822 4.556 -0.000 0.000 0.356 293 H C 1.043 176.253 175.328 -0.197 0.000 1.221 293 H CA 0.097 55.852 56.048 -0.489 0.000 1.185 293 H CB 1.389 30.953 29.762 -0.330 0.000 1.882 293 H HN 0.912 nan 8.280 nan 0.000 0.543 294 C N 2.939 121.886 119.300 -0.589 0.000 2.432 294 C HA 0.293 4.753 4.460 -0.000 0.000 0.282 294 C C 1.022 176.024 174.990 0.021 0.000 1.388 294 C CA 0.012 58.913 59.018 -0.194 0.000 1.777 294 C CB -1.470 26.120 27.740 -0.250 0.000 1.882 294 C HN 0.652 nan 8.230 nan 0.000 0.520 295 L N -1.184 120.195 121.223 0.260 0.000 0.586 295 L HA -0.072 4.267 4.340 -0.000 0.000 0.356 295 L C -2.275 174.707 176.870 0.186 0.000 1.004 295 L CA -0.009 54.993 54.840 0.270 0.000 1.223 295 L CB -1.197 40.950 42.059 0.147 0.000 0.012 295 L HN 0.150 nan 8.230 nan 0.000 0.092 296 P HA 0.231 nan 4.420 nan 0.000 0.271 296 P C -0.859 176.497 177.300 0.093 0.000 1.220 296 P CA -0.110 63.060 63.100 0.116 0.000 0.768 296 P CB 1.228 32.981 31.700 0.089 0.000 0.848 297 L N 4.439 125.649 121.223 -0.022 0.000 2.322 297 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 297 L C 0.232 177.014 176.870 -0.146 0.000 1.014 297 L CA -0.945 53.764 54.840 -0.220 0.000 0.815 297 L CB 1.260 43.098 42.059 -0.367 0.000 1.247 297 L HN 0.273 nan 8.230 nan 0.000 0.421 298 R N 5.112 125.510 120.500 -0.171 0.000 2.210 298 R HA 0.331 4.671 4.340 -0.000 0.000 0.338 298 R C -0.435 175.784 176.300 -0.134 0.000 1.062 298 R CA -0.523 55.489 56.100 -0.148 0.000 0.902 298 R CB 0.624 30.799 30.300 -0.208 0.000 1.050 298 R HN 0.590 nan 8.270 nan 0.000 0.461 299 R N 2.479 122.921 120.500 -0.097 0.000 2.623 299 R HA -0.043 4.297 4.340 -0.000 0.000 0.271 299 R C 0.257 176.513 176.300 -0.074 0.000 1.043 299 R CA 0.005 56.059 56.100 -0.078 0.000 1.083 299 R CB 0.255 30.522 30.300 -0.056 0.000 0.974 299 R HN 0.690 nan 8.270 nan 0.000 0.436 300 N N -0.688 117.971 118.700 -0.069 0.000 2.747 300 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 300 N C -0.981 174.502 175.510 -0.045 0.000 1.107 300 N CA 0.925 53.941 53.050 -0.057 0.000 0.707 300 N CB -1.020 37.438 38.487 -0.049 0.000 1.054 300 N HN 0.221 nan 8.380 nan 0.000 0.555 304 T N -0.923 113.545 114.554 -0.143 0.000 2.849 304 T HA 0.426 4.776 4.350 -0.000 0.000 0.284 304 T C 0.433 175.081 174.700 -0.087 0.000 1.004 304 T CA 0.370 62.409 62.100 -0.103 0.000 1.021 304 T CB 0.648 69.456 68.868 -0.100 0.000 1.013 304 T HN 0.446 nan 8.240 nan 0.000 0.527 305 D N 1.014 121.377 120.400 -0.063 0.000 2.104 305 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 305 D C 2.377 178.651 176.300 -0.043 0.000 0.994 305 D CA 1.823 55.796 54.000 -0.045 0.000 0.830 305 D CB -0.797 39.981 40.800 -0.037 0.000 0.959 305 D HN 0.757 nan 8.370 nan 0.000 0.452 306 A N 0.669 123.458 122.820 -0.052 0.000 1.908 306 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 306 A C 2.582 180.132 177.584 -0.056 0.000 1.181 306 A CA 1.422 53.430 52.037 -0.048 0.000 0.627 306 A CB -0.777 18.192 19.000 -0.053 0.000 0.818 306 A HN 0.165 nan 8.150 nan 0.000 0.445 307 V N -0.193 119.661 119.914 -0.100 0.000 2.407 307 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 307 V C 2.640 178.699 176.094 -0.059 0.000 1.055 307 V CA 1.926 64.137 62.300 -0.149 0.000 1.049 307 V CB -0.628 30.992 31.823 -0.338 0.000 0.662 307 V HN 0.498 nan 8.190 nan 0.000 0.455 308 M N -0.457 119.131 119.600 -0.021 0.000 2.200 308 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 308 M C 1.695 178.029 176.300 0.056 0.000 1.066 308 M CA 1.399 56.740 55.300 0.068 0.000 1.127 308 M CB -1.098 31.530 32.600 0.046 0.000 1.379 308 M HN 0.352 nan 8.290 nan 0.000 0.420 309 D N 0.014 120.427 120.400 0.021 0.000 2.355 309 D HA 0.010 4.650 4.640 -0.000 0.000 0.218 309 D C 0.714 177.028 176.300 0.024 0.000 1.004 309 D CA 0.160 54.172 54.000 0.020 0.000 0.880 309 D CB 0.165 40.968 40.800 0.005 0.000 0.911 309 D HN 0.188 nan 8.370 nan 0.000 0.528 310 S N 1.953 117.670 115.700 0.027 0.000 2.560 310 S HA 0.055 4.525 4.470 -0.000 0.000 0.284 310 S C -1.347 173.281 174.600 0.047 0.000 1.327 310 S CA -1.104 57.115 58.200 0.031 0.000 1.055 310 S CB 1.326 64.541 63.200 0.026 0.000 0.868 310 S HN -0.068 nan 8.310 nan 0.000 0.506 311 P HA -0.002 nan 4.420 nan 0.000 0.234 311 P C 0.062 177.391 177.300 0.048 0.000 1.167 311 P CA 0.764 63.890 63.100 0.043 0.000 0.763 311 P CB -0.208 31.515 31.700 0.039 0.000 0.835 312 N N -1.123 117.612 118.700 0.057 0.000 2.412 312 N HA 0.003 4.742 4.740 -0.000 0.000 0.184 312 N C 0.391 175.939 175.510 0.064 0.000 1.101 312 N CA 0.060 53.140 53.050 0.050 0.000 0.881 312 N CB -0.398 38.134 38.487 0.075 0.000 0.969 312 N HN 0.127 nan 8.380 nan 0.000 0.459 313 C N 2.003 121.370 119.300 0.112 0.000 2.442 313 C HA 0.285 4.745 4.460 -0.000 0.000 0.362 313 C C 1.411 176.435 174.990 0.058 0.000 1.242 313 C CA -0.850 58.271 59.018 0.173 0.000 1.741 313 C CB -1.673 26.202 27.740 0.226 0.000 2.378 313 C HN 0.503 nan 8.230 nan 0.000 0.549 314 I N 4.096 124.662 120.570 -0.006 0.000 3.884 314 I HA 0.328 4.498 4.170 -0.000 0.000 0.330 314 I C 1.578 177.693 176.117 -0.002 0.000 1.451 314 I CA 0.164 61.443 61.300 -0.035 0.000 1.165 314 I CB -0.391 37.537 38.000 -0.120 0.000 1.097 314 I HN 0.575 nan 8.210 nan 0.000 0.404 315 A N 2.118 124.946 122.820 0.013 0.000 1.940 315 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 315 A C 2.149 179.758 177.584 0.041 0.000 1.176 315 A CA 1.661 53.715 52.037 0.028 0.000 0.631 315 A CB -0.421 18.602 19.000 0.038 0.000 0.814 315 A HN 0.492 nan 8.150 nan 0.000 0.446 316 I N 0.439 121.032 120.570 0.038 0.000 2.353 316 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 316 I C 1.627 177.763 176.117 0.032 0.000 1.119 316 I CA 1.192 62.513 61.300 0.034 0.000 1.417 316 I CB -1.548 36.472 38.000 0.032 0.000 1.078 316 I HN 0.295 nan 8.210 nan 0.000 0.421 317 D N 0.711 121.129 120.400 0.029 0.000 2.117 317 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 317 D C 2.050 178.372 176.300 0.036 0.000 0.982 317 D CA 1.098 55.118 54.000 0.033 0.000 0.828 317 D CB 0.010 40.822 40.800 0.021 0.000 0.967 317 D HN 0.494 nan 8.370 nan 0.000 0.464 318 E N 0.947 121.168 120.200 0.035 0.000 2.077 318 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 318 E C 1.999 178.618 176.600 0.031 0.000 0.989 318 E CA 1.125 57.553 56.400 0.046 0.000 0.800 318 E CB 0.034 29.788 29.700 0.091 0.000 0.746 318 E HN 0.136 nan 8.360 nan 0.000 0.452 319 A N 1.204 124.041 122.820 0.028 0.000 1.902 319 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 319 A C 2.124 179.696 177.584 -0.020 0.000 1.181 319 A CA 1.622 53.666 52.037 0.012 0.000 0.623 319 A CB -0.611 18.403 19.000 0.023 0.000 0.818 319 A HN 0.480 nan 8.150 nan 0.000 0.443 320 E N 0.047 120.242 120.200 -0.008 0.000 2.077 320 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 320 E C 1.337 177.877 176.600 -0.099 0.000 0.989 320 E CA 1.255 57.632 56.400 -0.039 0.000 0.800 320 E CB -0.188 29.537 29.700 0.043 0.000 0.746 320 E HN 0.523 nan 8.360 nan 0.000 0.452 321 N N 0.735 119.444 118.700 0.015 0.000 2.443 321 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 321 N C 1.535 177.007 175.510 -0.063 0.000 1.037 321 N CA 0.468 53.554 53.050 0.061 0.000 0.896 321 N CB -0.185 38.349 38.487 0.079 0.000 0.959 321 N HN 0.144 nan 8.380 nan 0.000 0.442 322 R N 0.564 120.998 120.500 -0.110 0.000 2.091 322 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 322 R C 2.003 178.142 176.300 -0.270 0.000 1.136 322 R CA 0.502 56.512 56.100 -0.150 0.000 0.959 322 R CB -1.060 29.176 30.300 -0.107 0.000 0.856 322 R HN 0.265 nan 8.270 nan 0.000 0.437 323 L N 0.928 121.945 121.223 -0.342 0.000 2.017 323 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 323 L C 2.234 178.870 176.870 -0.389 0.000 1.073 323 L CA 1.936 56.519 54.840 -0.428 0.000 0.745 323 L CB -0.717 41.038 42.059 -0.507 0.000 0.894 323 L HN 0.195 nan 8.230 nan 0.000 0.432 324 H N -1.519 117.495 119.070 -0.094 0.000 2.363 324 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 324 H C 2.504 177.817 175.328 -0.025 0.000 1.074 324 H CA 1.587 57.614 56.048 -0.034 0.000 1.354 324 H CB -0.651 29.123 29.762 0.020 0.000 1.397 324 H HN 0.300 nan 8.280 nan 0.000 0.516 325 V N 1.364 121.294 119.914 0.028 0.000 2.427 325 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 325 V C 2.214 178.222 176.094 -0.143 0.000 1.051 325 V CA 1.602 63.879 62.300 -0.038 0.000 1.048 325 V CB -0.239 31.550 31.823 -0.057 0.000 0.666 325 V HN 0.398 nan 8.190 nan 0.000 0.456 326 Q N -0.744 118.910 119.800 -0.243 0.000 2.172 326 Q HA -0.185 4.154 4.340 -0.000 0.000 0.200 326 Q C 2.226 178.090 176.000 -0.227 0.000 0.964 326 Q CA 1.304 56.894 55.803 -0.355 0.000 0.855 326 Q CB -0.109 28.133 28.738 -0.827 0.000 0.918 326 Q HN 0.569 nan 8.270 nan 0.000 0.444 327 K N 0.366 120.635 120.400 -0.217 0.000 2.211 327 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 327 K C 1.975 178.559 176.600 -0.027 0.000 1.050 327 K CA 1.037 57.169 56.287 -0.258 0.000 0.945 327 K CB -0.042 32.108 32.500 -0.584 0.000 0.732 327 K HN 0.126 nan 8.250 nan 0.000 0.451 328 A N 1.125 124.034 122.820 0.149 0.000 1.929 328 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 328 A C 2.046 179.663 177.584 0.056 0.000 1.176 328 A CA 1.006 53.194 52.037 0.252 0.000 0.628 328 A CB -0.399 18.690 19.000 0.149 0.000 0.816 328 A HN 0.143 nan 8.150 nan 0.000 0.444 329 I N -0.637 119.866 120.570 -0.111 0.000 2.252 329 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 329 I C 2.689 178.799 176.117 -0.013 0.000 1.102 329 I CA 1.317 62.478 61.300 -0.232 0.000 1.385 329 I CB -0.335 37.330 38.000 -0.559 0.000 1.064 329 I HN 0.327 nan 8.210 nan 0.000 0.414 330 M N 0.407 120.031 119.600 0.040 0.000 2.086 330 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 330 M C 2.628 178.994 176.300 0.110 0.000 1.067 330 M CA 1.933 57.292 55.300 0.098 0.000 1.116 330 M CB -0.624 32.035 32.600 0.099 0.000 1.348 330 M HN 0.294 nan 8.290 nan 0.000 0.407 331 A N 0.521 123.418 122.820 0.129 0.000 1.940 331 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 331 A C 2.349 180.022 177.584 0.148 0.000 1.176 331 A CA 1.996 54.135 52.037 0.169 0.000 0.631 331 A CB -0.801 18.387 19.000 0.313 0.000 0.814 331 A HN 0.522 nan 8.150 nan 0.000 0.446 332 A N -0.788 122.125 122.820 0.155 0.000 2.016 332 A HA 0.195 4.515 4.320 -0.000 0.000 0.217 332 A C 2.053 179.745 177.584 0.180 0.000 1.162 332 A CA 1.061 53.203 52.037 0.174 0.000 0.662 332 A CB -0.370 18.777 19.000 0.245 0.000 0.812 332 A HN 0.451 nan 8.150 nan 0.000 0.450 333 L N 0.049 121.382 121.223 0.183 0.000 2.179 333 L HA 0.011 4.350 4.340 -0.000 0.000 0.208 333 L C 1.394 178.331 176.870 0.110 0.000 1.096 333 L CA 0.372 55.314 54.840 0.170 0.000 0.779 333 L CB -0.485 41.694 42.059 0.200 0.000 0.922 333 L HN 0.405 nan 8.230 nan 0.000 0.443 334 V N 0.000 119.975 119.914 0.102 0.000 2.409 334 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 334 V CA 0.000 62.348 62.300 0.080 0.000 1.235 334 V CB 0.000 31.871 31.823 0.080 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556