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 2pnk_1_C DATA FIRST_RESID 2 DATA SEQUENCE SINSREVLAE KVKNAVNNQP VTDXHTHLFS PNFGEILLWD IDELLTYHYL DATA SEQUENCE VAEVXRWTDV SIEAFWAXSK REQADLIWEE LFIKRSPVSE ACRGVLTCLQ DATA SEQUENCE GLGLDPATRD LQVYREYFAK KTSEEQVDTV LQLANVSDVV XTNDPFDDNE DATA SEQUENCE RISWLEGKQP DSRFHAALRL DPLLNEYEQT KHRLRDWGYK VNDEWNEGSI DATA SEQUENCE QEVKRFLTDW IERXDPVYXA VSLPPTFSFP EESNRGRIIR DCLLPVAEKH DATA SEQUENCE NIPFAXXIGV KKRVHPALGD AGDFVGKASX DGVEHLLREY PNNKFLVTXL DATA SEQUENCE SRENQHELVV LARKFSNLXI FGCWWFXNNP EIINEXTRXR XEXLGTSFIP DATA SEQUENCE QHSDARVLEQ LIYKWHHSKS IIAEVLIDKY DDILQAGWEV TEEEIKRDVA DATA SEQUENCE DLFSRNFWRF VGRNDHVTS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.584 174.600 -0.027 0.000 1.055 2 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 2 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 3 I N 3.727 124.278 120.570 -0.032 0.000 2.421 3 I HA 0.183 4.353 4.170 -0.001 0.000 0.291 3 I C 0.745 176.855 176.117 -0.011 0.000 1.089 3 I CA 0.057 61.343 61.300 -0.024 0.000 1.354 3 I CB 0.141 38.117 38.000 -0.040 0.000 1.413 3 I HN 0.627 nan 8.210 nan 0.000 0.513 4 N N 4.753 123.452 118.700 -0.001 0.000 2.305 4 N HA 0.067 4.807 4.740 -0.001 0.000 0.248 4 N C -0.588 174.933 175.510 0.019 0.000 1.290 4 N CA -0.296 52.760 53.050 0.009 0.000 0.873 4 N CB 0.698 39.187 38.487 0.002 0.000 1.261 4 N HN 0.546 nan 8.380 nan 0.000 0.504 5 S N -1.469 114.244 115.700 0.022 0.000 2.565 5 S HA 0.416 4.885 4.470 -0.001 0.000 0.269 5 S C 0.482 175.105 174.600 0.037 0.000 1.153 5 S CA -0.862 57.356 58.200 0.030 0.000 0.835 5 S CB 2.439 65.653 63.200 0.023 0.000 1.122 5 S HN 0.068 nan 8.310 nan 0.000 0.462 6 R N 0.649 121.176 120.500 0.044 0.000 2.105 6 R HA -0.121 4.218 4.340 -0.001 0.000 0.239 6 R C 2.050 178.377 176.300 0.044 0.000 1.135 6 R CA 1.984 58.116 56.100 0.053 0.000 0.967 6 R CB -0.402 29.930 30.300 0.053 0.000 0.861 6 R HN 0.899 nan 8.270 nan 0.000 0.442 7 E N -0.318 119.902 120.200 0.034 0.000 2.077 7 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 7 E C 1.774 178.389 176.600 0.024 0.000 0.989 7 E CA 1.518 57.934 56.400 0.028 0.000 0.800 7 E CB 0.159 29.873 29.700 0.022 0.000 0.746 7 E HN 0.197 nan 8.360 nan 0.000 0.452 8 V N 1.103 121.029 119.914 0.019 0.000 2.453 8 V HA -0.206 3.913 4.120 -0.001 0.000 0.247 8 V C 2.372 178.472 176.094 0.010 0.000 1.048 8 V CA 1.083 63.390 62.300 0.011 0.000 1.049 8 V CB -0.383 31.442 31.823 0.004 0.000 0.672 8 V HN 0.303 nan 8.190 nan 0.000 0.457 9 L N 1.052 122.286 121.223 0.018 0.000 2.042 9 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 9 L C 2.511 179.406 176.870 0.042 0.000 1.076 9 L CA 2.381 57.234 54.840 0.022 0.000 0.749 9 L CB -1.017 41.073 42.059 0.051 0.000 0.893 9 L HN 0.256 nan 8.230 nan 0.000 0.432 10 A N -0.972 121.878 122.820 0.051 0.000 1.908 10 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 10 A C 2.153 179.762 177.584 0.041 0.000 1.181 10 A CA 1.919 53.990 52.037 0.056 0.000 0.627 10 A CB -0.608 18.422 19.000 0.051 0.000 0.818 10 A HN 0.614 nan 8.150 nan 0.000 0.445 11 E N -0.342 119.874 120.200 0.027 0.000 2.051 11 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 11 E C 2.009 178.616 176.600 0.012 0.000 0.991 11 E CA 1.218 57.628 56.400 0.017 0.000 0.799 11 E CB -0.124 29.581 29.700 0.009 0.000 0.748 11 E HN 0.342 nan 8.360 nan 0.000 0.449 12 K N 0.576 120.978 120.400 0.004 0.000 2.057 12 K HA -0.076 4.243 4.320 -0.001 0.000 0.206 12 K C 2.256 178.859 176.600 0.005 0.000 1.050 12 K CA 0.695 56.977 56.287 -0.008 0.000 0.935 12 K CB -0.613 31.866 32.500 -0.034 0.000 0.715 12 K HN 0.060 nan 8.250 nan 0.000 0.439 13 V N 1.685 121.616 119.914 0.029 0.000 2.307 13 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 13 V C 2.323 178.461 176.094 0.074 0.000 1.045 13 V CA 1.644 63.992 62.300 0.080 0.000 1.024 13 V CB -0.389 31.529 31.823 0.158 0.000 0.651 13 V HN 0.304 nan 8.190 nan 0.000 0.449 14 K N 0.150 120.584 120.400 0.057 0.000 2.063 14 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 14 K C 2.096 178.702 176.600 0.010 0.000 1.048 14 K CA 1.573 57.883 56.287 0.039 0.000 0.928 14 K CB -0.270 32.249 32.500 0.033 0.000 0.713 14 K HN 0.481 nan 8.250 nan 0.000 0.442 15 N N 0.539 119.242 118.700 0.005 0.000 2.142 15 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 15 N C 1.835 177.334 175.510 -0.018 0.000 1.023 15 N CA 1.190 54.233 53.050 -0.012 0.000 0.852 15 N CB -0.088 38.393 38.487 -0.010 0.000 0.998 15 N HN 0.159 nan 8.380 nan 0.000 0.424 16 A N 1.156 123.975 122.820 -0.002 0.000 1.902 16 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 16 A C 2.562 180.132 177.584 -0.022 0.000 1.181 16 A CA 1.232 53.269 52.037 0.000 0.000 0.623 16 A CB -0.796 18.221 19.000 0.029 0.000 0.818 16 A HN 0.093 nan 8.150 nan 0.000 0.443 17 V N 0.958 120.865 119.914 -0.012 0.000 2.295 17 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 17 V C 2.453 178.432 176.094 -0.192 0.000 1.049 17 V CA 2.197 64.440 62.300 -0.094 0.000 1.024 17 V CB -0.984 30.845 31.823 0.009 0.000 0.648 17 V HN 0.753 nan 8.190 nan 0.000 0.447 18 N N 0.370 119.002 118.700 -0.113 0.000 2.120 18 N HA -0.195 4.544 4.740 -0.001 0.000 0.188 18 N C 1.521 176.956 175.510 -0.125 0.000 1.024 18 N CA 1.511 54.488 53.050 -0.122 0.000 0.852 18 N CB -0.043 38.392 38.487 -0.086 0.000 1.003 18 N HN 0.462 nan 8.380 nan 0.000 0.424 19 N N 0.812 119.453 118.700 -0.098 0.000 2.446 19 N HA -0.093 4.647 4.740 -0.001 0.000 0.179 19 N C 0.138 175.587 175.510 -0.102 0.000 1.054 19 N CA 0.316 53.317 53.050 -0.082 0.000 0.905 19 N CB -0.206 38.250 38.487 -0.052 0.000 0.973 19 N HN 0.355 nan 8.380 nan 0.000 0.448 20 Q N 2.407 122.120 119.800 -0.144 0.000 2.262 20 Q HA 0.175 4.514 4.340 -0.001 0.000 0.272 20 Q C -2.579 173.308 176.000 -0.188 0.000 1.076 20 Q CA -1.651 54.066 55.803 -0.144 0.000 0.905 20 Q CB 0.699 29.339 28.738 -0.162 0.000 1.182 20 Q HN 0.023 nan 8.270 nan 0.000 0.390 21 P HA -0.014 nan 4.420 nan 0.000 0.267 21 P C -1.037 176.166 177.300 -0.162 0.000 1.205 21 P CA -0.062 62.955 63.100 -0.138 0.000 0.765 21 P CB 0.731 32.382 31.700 -0.081 0.000 0.828 22 V N 4.349 124.090 119.914 -0.288 0.000 2.509 22 V HA 0.186 4.306 4.120 -0.001 0.000 0.284 22 V C 0.643 176.590 176.094 -0.245 0.000 1.047 22 V CA 0.030 62.100 62.300 -0.384 0.000 0.952 22 V CB 1.213 32.466 31.823 -0.950 0.000 0.988 22 V HN 0.479 nan 8.190 nan 0.000 0.469 23 T N 4.380 118.877 114.554 -0.095 0.000 2.728 23 T HA 0.225 4.574 4.350 -0.001 0.000 0.296 23 T C -0.135 174.475 174.700 -0.150 0.000 0.940 23 T CA -0.098 61.985 62.100 -0.027 0.000 1.013 23 T CB 0.693 69.670 68.868 0.181 0.000 0.912 23 T HN 0.785 nan 8.240 nan 0.000 0.484 27 T N 1.012 115.260 114.554 -0.510 0.000 2.838 27 T HA 0.333 4.682 4.350 -0.001 0.000 0.292 27 T C -0.411 173.907 174.700 -0.637 0.000 1.113 27 T CA -0.857 61.021 62.100 -0.369 0.000 1.008 27 T CB 1.685 70.459 68.868 -0.158 0.000 1.259 27 T HN 0.666 nan 8.240 nan 0.000 0.520 28 H N -0.090 118.810 119.070 -0.284 0.000 2.472 28 H HA 0.554 5.110 4.556 -0.001 0.000 0.287 28 H C -0.181 174.884 175.328 -0.437 0.000 1.112 28 H CA -0.313 55.549 56.048 -0.309 0.000 1.021 28 H CB -0.139 29.565 29.762 -0.096 0.000 1.635 28 H HN 0.255 nan 8.280 nan 0.000 0.559 29 L N 0.023 121.001 121.223 -0.408 0.000 2.365 29 L HA 0.507 4.846 4.340 -0.001 0.000 0.267 29 L C -0.714 175.752 176.870 -0.674 0.000 1.033 29 L CA -0.893 53.765 54.840 -0.303 0.000 0.802 29 L CB 1.121 43.180 42.059 -0.000 0.000 1.267 29 L HN 0.080 nan 8.230 nan 0.000 0.457 30 F N -1.141 118.781 119.950 -0.047 0.000 2.588 30 F HA 0.287 4.814 4.527 -0.001 0.000 0.310 30 F C 0.416 175.731 175.800 -0.809 0.000 1.082 30 F CA -0.767 57.022 58.000 -0.351 0.000 0.929 30 F CB 1.926 40.767 39.000 -0.264 0.000 1.254 30 F HN 0.300 nan 8.300 nan 0.000 0.455 31 S N 3.288 118.240 115.700 -1.247 0.000 2.573 31 S HA 0.040 4.510 4.470 -0.001 0.000 0.297 31 S C -1.356 172.801 174.600 -0.739 0.000 1.280 31 S CA -0.864 56.384 58.200 -1.586 0.000 1.061 31 S CB 0.591 63.087 63.200 -1.174 0.000 0.812 31 S HN 0.431 nan 8.310 nan 0.000 0.500 32 P HA -0.112 nan 4.420 nan 0.000 0.222 32 P C 0.954 178.192 177.300 -0.104 0.000 1.147 32 P CA 0.901 63.862 63.100 -0.232 0.000 0.790 32 P CB -0.273 31.307 31.700 -0.201 0.000 0.780 33 N N -0.603 118.042 118.700 -0.091 0.000 2.512 33 N HA -0.121 4.618 4.740 -0.001 0.000 0.183 33 N C 1.156 176.736 175.510 0.117 0.000 1.073 33 N CA 0.624 53.680 53.050 0.009 0.000 0.911 33 N CB -1.175 37.312 38.487 -0.001 0.000 0.964 33 N HN 0.060 nan 8.380 nan 0.000 0.447 34 F N 0.996 120.815 119.950 -0.219 0.000 2.604 34 F HA 0.220 4.746 4.527 -0.001 0.000 0.298 34 F C 2.119 177.813 175.800 -0.176 0.000 1.131 34 F CA 0.196 58.054 58.000 -0.238 0.000 1.457 34 F CB -0.739 38.089 39.000 -0.287 0.000 1.095 34 F HN 0.346 nan 8.300 nan 0.000 0.574 35 G N 0.184 109.020 108.800 0.060 0.000 2.488 35 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.237 35 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.237 35 G C 0.840 175.777 174.900 0.063 0.000 1.209 35 G CA 0.016 45.136 45.100 0.033 0.000 0.929 35 G HN 0.101 nan 8.290 nan 0.000 0.578 36 E N 0.808 121.036 120.200 0.047 0.000 2.418 36 E HA -0.037 4.312 4.350 -0.001 0.000 0.197 36 E C 2.587 179.232 176.600 0.074 0.000 1.026 36 E CA 1.154 57.598 56.400 0.074 0.000 0.862 36 E CB -0.201 29.525 29.700 0.043 0.000 0.799 36 E HN 0.755 nan 8.360 nan 0.000 0.518 37 I N -1.359 119.219 120.570 0.013 0.000 2.614 37 I HA -0.101 4.068 4.170 -0.001 0.000 0.258 37 I C 1.102 177.353 176.117 0.223 0.000 1.189 37 I CA 0.110 61.405 61.300 -0.009 0.000 1.462 37 I CB -0.342 37.425 38.000 -0.388 0.000 1.092 37 I HN -0.072 nan 8.210 nan 0.000 0.442 38 L N 3.476 124.850 121.223 0.252 0.000 2.456 38 L HA 0.338 4.677 4.340 -0.001 0.000 0.277 38 L C -0.347 176.728 176.870 0.342 0.000 1.124 38 L CA 0.099 55.136 54.840 0.328 0.000 0.880 38 L CB 0.128 42.313 42.059 0.210 0.000 1.192 38 L HN 0.137 nan 8.230 nan 0.000 0.463 39 L N 6.920 128.326 121.223 0.305 0.000 2.312 39 L HA 0.511 4.850 4.340 -0.001 0.000 0.281 39 L C -0.478 176.590 176.870 0.332 0.000 1.070 39 L CA -0.423 54.562 54.840 0.241 0.000 0.805 39 L CB 0.745 42.895 42.059 0.152 0.000 1.174 39 L HN 0.722 nan 8.230 nan 0.000 0.434 40 W N 3.047 124.351 121.300 0.006 0.000 3.146 40 W HA 0.596 5.255 4.660 -0.001 0.000 0.319 40 W C -1.547 174.895 176.519 -0.128 0.000 1.258 40 W CA -1.208 56.122 57.345 -0.024 0.000 1.189 40 W CB 0.967 30.456 29.460 0.048 0.000 1.412 40 W HN 0.680 nan 8.180 nan 0.000 0.567 41 D N -0.580 119.663 120.400 -0.262 0.000 10.478 41 D HA -0.228 4.411 4.640 -0.001 0.000 0.333 41 D C -0.571 175.196 176.300 -0.887 0.000 3.155 41 D CA 0.126 53.506 54.000 -1.034 0.000 2.684 41 D CB -0.760 39.394 40.800 -1.077 0.000 1.281 41 D HN 0.391 nan 8.370 nan 0.000 0.955 42 I N 0.602 120.460 120.570 -1.187 0.000 2.361 42 I HA -0.081 4.088 4.170 -0.001 0.000 0.251 42 I C 1.450 177.400 176.117 -0.279 0.000 1.133 42 I CA 1.695 62.693 61.300 -0.503 0.000 1.413 42 I CB -0.573 37.292 38.000 -0.225 0.000 1.073 42 I HN 0.454 nan 8.210 nan 0.000 0.424 43 D N 0.447 120.676 120.400 -0.285 0.000 2.144 43 D HA -0.140 4.499 4.640 -0.001 0.000 0.200 43 D C 2.088 178.333 176.300 -0.092 0.000 0.978 43 D CA 0.953 54.860 54.000 -0.155 0.000 0.833 43 D CB -0.184 40.524 40.800 -0.153 0.000 0.961 43 D HN 0.390 nan 8.370 nan 0.000 0.470 44 E N 0.450 120.564 120.200 -0.144 0.000 2.072 44 E HA -0.070 4.279 4.350 -0.001 0.000 0.191 44 E C 2.503 179.101 176.600 -0.004 0.000 0.985 44 E CA 0.218 56.584 56.400 -0.055 0.000 0.801 44 E CB -0.319 29.330 29.700 -0.085 0.000 0.750 44 E HN 0.348 nan 8.360 nan 0.000 0.452 45 L N 0.432 121.620 121.223 -0.059 0.000 2.042 45 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 45 L C 2.576 179.509 176.870 0.104 0.000 1.076 45 L CA 0.986 55.819 54.840 -0.011 0.000 0.749 45 L CB -0.409 41.629 42.059 -0.034 0.000 0.893 45 L HN 0.097 nan 8.230 nan 0.000 0.432 46 L N -0.728 120.549 121.223 0.091 0.000 2.217 46 L HA -0.105 4.234 4.340 -0.001 0.000 0.211 46 L C 2.233 179.247 176.870 0.240 0.000 1.107 46 L CA 1.389 56.335 54.840 0.176 0.000 0.783 46 L CB -0.490 41.641 42.059 0.121 0.000 0.919 46 L HN 0.424 nan 8.230 nan 0.000 0.442 47 T N -4.755 109.931 114.554 0.221 0.000 3.122 47 T HA -0.001 4.349 4.350 -0.001 0.000 0.250 47 T C 0.519 175.430 174.700 0.352 0.000 1.067 47 T CA -0.436 61.842 62.100 0.296 0.000 0.966 47 T CB -0.381 68.644 68.868 0.262 0.000 1.002 47 T HN 0.015 nan 8.240 nan 0.000 0.542 48 Y N 4.578 124.967 120.300 0.147 0.000 2.987 48 Y HA -0.065 4.484 4.550 -0.001 0.000 0.339 48 Y C 1.589 177.592 175.900 0.172 0.000 1.272 48 Y CA -0.253 57.904 58.100 0.096 0.000 1.562 48 Y CB 0.283 38.733 38.460 -0.015 0.000 1.253 48 Y HN 0.568 nan 8.280 nan 0.000 0.604 49 H N 2.838 122.011 119.070 0.173 0.000 2.489 49 H HA -0.176 4.380 4.556 -0.001 0.000 0.293 49 H C 1.188 176.561 175.328 0.075 0.000 1.066 49 H CA 2.019 58.150 56.048 0.139 0.000 1.305 49 H CB -0.653 29.208 29.762 0.166 0.000 1.386 49 H HN 0.657 nan 8.280 nan 0.000 0.551 50 Y N 1.003 120.823 120.300 -0.800 0.000 2.165 50 Y HA -0.126 4.424 4.550 -0.001 0.000 0.286 50 Y C 2.394 178.230 175.900 -0.107 0.000 1.155 50 Y CA 1.078 58.916 58.100 -0.436 0.000 1.164 50 Y CB -0.426 37.681 38.460 -0.589 0.000 0.978 50 Y HN 0.280 nan 8.280 nan 0.000 0.513 51 L N -1.618 119.688 121.223 0.139 0.000 2.341 51 L HA -0.085 4.255 4.340 -0.001 0.000 0.214 51 L C 2.140 179.064 176.870 0.089 0.000 1.115 51 L CA 0.203 55.142 54.840 0.165 0.000 0.820 51 L CB -0.575 41.638 42.059 0.257 0.000 0.944 51 L HN 0.053 nan 8.230 nan 0.000 0.452 52 V N 0.613 120.563 119.914 0.059 0.000 2.261 52 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 52 V C 2.875 178.879 176.094 -0.151 0.000 1.047 52 V CA 1.885 64.102 62.300 -0.139 0.000 1.015 52 V CB -0.934 30.827 31.823 -0.103 0.000 0.642 52 V HN 0.471 nan 8.190 nan 0.000 0.446 53 A N -0.132 122.673 122.820 -0.024 0.000 1.884 53 A HA -0.320 3.999 4.320 -0.001 0.000 0.219 53 A C 2.178 179.732 177.584 -0.050 0.000 1.197 53 A CA 2.379 54.398 52.037 -0.029 0.000 0.637 53 A CB -0.612 18.413 19.000 0.042 0.000 0.827 53 A HN 0.664 nan 8.150 nan 0.000 0.450 54 E N -0.753 119.445 120.200 -0.003 0.000 2.072 54 E HA -0.009 4.341 4.350 -0.001 0.000 0.191 54 E C 1.101 177.730 176.600 0.048 0.000 0.985 54 E CA 0.624 57.037 56.400 0.022 0.000 0.801 54 E CB -0.329 29.413 29.700 0.070 0.000 0.750 54 E HN 0.397 nan 8.360 nan 0.000 0.452 58 W N 0.907 122.174 121.300 -0.056 0.000 2.952 58 W HA 0.232 4.892 4.660 -0.001 0.000 0.251 58 W C 1.158 177.657 176.519 -0.033 0.000 1.144 58 W CA 0.262 57.582 57.345 -0.042 0.000 1.551 58 W CB 0.342 29.778 29.460 -0.039 0.000 0.978 58 W HN -0.217 nan 8.180 nan 0.000 0.648 59 T N 0.980 115.659 114.554 0.208 0.000 2.898 59 T HA -0.011 4.338 4.350 -0.001 0.000 0.301 59 T C 0.704 175.450 174.700 0.076 0.000 1.049 59 T CA 0.114 62.289 62.100 0.125 0.000 1.095 59 T CB 0.756 69.673 68.868 0.082 0.000 0.976 59 T HN -0.066 nan 8.240 nan 0.000 0.539 60 D N 1.954 122.396 120.400 0.070 0.000 2.348 60 D HA 0.070 4.709 4.640 -0.001 0.000 0.211 60 D C 0.576 176.901 176.300 0.042 0.000 0.998 60 D CA 0.318 54.347 54.000 0.049 0.000 0.873 60 D CB 0.024 40.852 40.800 0.048 0.000 0.925 60 D HN 0.289 nan 8.370 nan 0.000 0.524 61 V N 2.505 122.449 119.914 0.051 0.000 2.529 61 V HA 0.000 4.120 4.120 -0.001 0.000 0.292 61 V C 1.008 177.124 176.094 0.037 0.000 1.028 61 V CA -0.474 61.861 62.300 0.057 0.000 1.074 61 V CB 0.722 32.602 31.823 0.095 0.000 0.958 61 V HN 0.154 nan 8.190 nan 0.000 0.481 62 S N 4.797 120.521 115.700 0.041 0.000 2.573 62 S HA 0.146 4.615 4.470 -0.001 0.000 0.277 62 S C 1.005 175.618 174.600 0.021 0.000 1.346 62 S CA -0.404 57.815 58.200 0.032 0.000 1.034 62 S CB 0.698 63.927 63.200 0.049 0.000 0.879 62 S HN 0.607 nan 8.310 nan 0.000 0.528 63 I N 1.281 121.842 120.570 -0.014 0.000 2.361 63 I HA -0.086 4.083 4.170 -0.001 0.000 0.251 63 I C 2.003 178.134 176.117 0.023 0.000 1.133 63 I CA 1.576 62.819 61.300 -0.095 0.000 1.413 63 I CB -0.716 37.234 38.000 -0.084 0.000 1.073 63 I HN 0.806 nan 8.210 nan 0.000 0.424 64 E N 0.737 121.012 120.200 0.127 0.000 2.028 64 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 64 E C 2.308 179.008 176.600 0.166 0.000 0.988 64 E CA 1.615 58.133 56.400 0.196 0.000 0.799 64 E CB -0.722 29.066 29.700 0.147 0.000 0.755 64 E HN 0.545 nan 8.360 nan 0.000 0.447 65 A N 0.285 123.171 122.820 0.110 0.000 1.940 65 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 65 A C 2.132 179.763 177.584 0.079 0.000 1.176 65 A CA 1.427 53.516 52.037 0.087 0.000 0.631 65 A CB -0.861 18.181 19.000 0.069 0.000 0.814 65 A HN 0.344 nan 8.150 nan 0.000 0.446 66 F N -0.851 119.044 119.950 -0.092 0.000 2.075 66 F HA -0.188 4.338 4.527 -0.001 0.000 0.297 66 F C 2.045 177.779 175.800 -0.109 0.000 1.113 66 F CA 1.868 59.758 58.000 -0.183 0.000 1.218 66 F CB -0.477 38.286 39.000 -0.395 0.000 0.984 66 F HN 0.405 nan 8.300 nan 0.000 0.472 67 W N 0.875 122.282 121.300 0.178 0.000 2.392 67 W HA 0.041 4.700 4.660 -0.001 0.000 0.279 67 W C 1.707 178.204 176.519 -0.037 0.000 1.225 67 W CA 0.165 57.546 57.345 0.059 0.000 1.233 67 W CB -0.776 28.762 29.460 0.130 0.000 1.122 67 W HN 0.091 nan 8.180 nan 0.000 0.561 71 K N 1.122 121.485 120.400 -0.063 0.000 2.074 71 K HA -0.038 4.281 4.320 -0.001 0.000 0.209 71 K C 2.244 178.807 176.600 -0.061 0.000 1.048 71 K CA 2.198 58.453 56.287 -0.054 0.000 0.926 71 K CB -0.404 32.073 32.500 -0.038 0.000 0.713 71 K HN 0.606 nan 8.250 nan 0.000 0.444 72 R N 0.427 120.889 120.500 -0.063 0.000 2.075 72 R HA -0.092 4.247 4.340 -0.001 0.000 0.232 72 R C 1.901 178.172 176.300 -0.049 0.000 1.126 72 R CA 1.846 57.911 56.100 -0.059 0.000 0.963 72 R CB -0.078 30.187 30.300 -0.059 0.000 0.858 72 R HN 0.296 nan 8.270 nan 0.000 0.435 73 E N -0.048 120.116 120.200 -0.059 0.000 2.077 73 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 73 E C 2.160 178.726 176.600 -0.056 0.000 0.989 73 E CA 1.484 57.852 56.400 -0.053 0.000 0.800 73 E CB 0.033 29.693 29.700 -0.067 0.000 0.746 73 E HN 0.460 nan 8.360 nan 0.000 0.452 74 Q N 0.169 119.887 119.800 -0.136 0.000 2.020 74 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 74 Q C 2.298 178.356 176.000 0.097 0.000 0.982 74 Q CA 1.453 57.164 55.803 -0.154 0.000 0.838 74 Q CB -0.217 28.291 28.738 -0.384 0.000 0.899 74 Q HN 0.260 nan 8.270 nan 0.000 0.423 75 A N 1.402 124.259 122.820 0.061 0.000 1.908 75 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 75 A C 1.638 179.295 177.584 0.120 0.000 1.181 75 A CA 1.901 53.993 52.037 0.092 0.000 0.627 75 A CB -0.572 18.432 19.000 0.006 0.000 0.818 75 A HN 0.271 nan 8.150 nan 0.000 0.445 76 D N -0.481 119.962 120.400 0.073 0.000 2.104 76 D HA -0.147 4.492 4.640 -0.001 0.000 0.194 76 D C 1.853 178.263 176.300 0.184 0.000 0.994 76 D CA 1.437 55.499 54.000 0.104 0.000 0.830 76 D CB -0.449 40.379 40.800 0.047 0.000 0.959 76 D HN 0.363 nan 8.370 nan 0.000 0.452 77 L N 0.621 121.941 121.223 0.163 0.000 2.017 77 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 77 L C 2.171 179.175 176.870 0.223 0.000 1.073 77 L CA 1.322 56.272 54.840 0.182 0.000 0.745 77 L CB -0.360 41.818 42.059 0.199 0.000 0.894 77 L HN -0.009 nan 8.230 nan 0.000 0.432 78 I N -1.772 118.963 120.570 0.274 0.000 2.252 78 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 78 I C 2.354 178.696 176.117 0.375 0.000 1.102 78 I CA 1.444 62.924 61.300 0.300 0.000 1.385 78 I CB -0.567 37.627 38.000 0.322 0.000 1.064 78 I HN 0.558 nan 8.210 nan 0.000 0.414 79 W N 2.266 123.637 121.300 0.119 0.000 2.317 79 W HA -0.320 4.339 4.660 -0.001 0.000 0.318 79 W C 2.463 179.080 176.519 0.163 0.000 1.227 79 W CA 2.241 59.606 57.345 0.033 0.000 1.269 79 W CB -0.187 29.213 29.460 -0.100 0.000 1.155 79 W HN 0.156 nan 8.180 nan 0.000 0.484 80 E N 0.610 120.940 120.200 0.217 0.000 2.038 80 E HA -0.250 4.100 4.350 -0.001 0.000 0.195 80 E C 2.004 178.595 176.600 -0.015 0.000 1.000 80 E CA 2.247 58.692 56.400 0.075 0.000 0.803 80 E CB -0.577 29.190 29.700 0.112 0.000 0.750 80 E HN 0.247 nan 8.360 nan 0.000 0.448 81 E N -0.407 119.812 120.200 0.031 0.000 2.112 81 E HA -0.052 4.297 4.350 -0.001 0.000 0.190 81 E C 2.167 178.673 176.600 -0.157 0.000 0.979 81 E CA 0.803 57.170 56.400 -0.055 0.000 0.814 81 E CB 0.037 29.762 29.700 0.041 0.000 0.762 81 E HN 0.374 nan 8.360 nan 0.000 0.460 82 L N -1.002 120.208 121.223 -0.023 0.000 2.513 82 L HA 0.130 4.469 4.340 -0.001 0.000 0.222 82 L C 1.583 178.203 176.870 -0.416 0.000 1.096 82 L CA 0.211 54.951 54.840 -0.166 0.000 0.857 82 L CB 0.070 42.090 42.059 -0.065 0.000 1.026 82 L HN 0.007 nan 8.230 nan 0.000 0.469 83 F N -1.133 118.585 119.950 -0.386 0.000 2.557 83 F HA 0.174 4.701 4.527 -0.001 0.000 0.278 83 F C 2.067 177.573 175.800 -0.491 0.000 1.051 83 F CA 0.108 57.779 58.000 -0.549 0.000 1.357 83 F CB 0.089 38.437 39.000 -1.086 0.000 1.104 83 F HN -0.211 nan 8.300 nan 0.000 0.654 84 I N 0.303 120.709 120.570 -0.273 0.000 2.494 84 I HA -0.045 4.124 4.170 -0.001 0.000 0.250 84 I C 1.756 177.769 176.117 -0.174 0.000 1.112 84 I CA 1.185 62.364 61.300 -0.202 0.000 1.438 84 I CB -1.044 36.871 38.000 -0.141 0.000 1.111 84 I HN 0.110 nan 8.210 nan 0.000 0.431 85 K N 0.519 120.795 120.400 -0.207 0.000 2.305 85 K HA 0.036 4.356 4.320 -0.001 0.000 0.199 85 K C 0.158 176.554 176.600 -0.340 0.000 1.047 85 K CA 0.454 56.594 56.287 -0.245 0.000 0.976 85 K CB 0.287 32.631 32.500 -0.261 0.000 0.765 85 K HN 0.157 nan 8.250 nan 0.000 0.474 86 R N -0.565 119.709 120.500 -0.376 0.000 2.774 86 R HA 0.266 4.605 4.340 -0.001 0.000 0.272 86 R C -1.080 175.051 176.300 -0.282 0.000 1.000 86 R CA -0.505 55.374 56.100 -0.368 0.000 0.906 86 R CB 1.867 31.847 30.300 -0.534 0.000 1.227 86 R HN -0.150 nan 8.270 nan 0.000 0.468 87 S N 3.133 118.707 115.700 -0.211 0.000 2.564 87 S HA 0.184 4.653 4.470 -0.001 0.000 0.278 87 S C -1.965 172.480 174.600 -0.258 0.000 1.333 87 S CA -0.707 57.377 58.200 -0.193 0.000 1.048 87 S CB 0.599 63.724 63.200 -0.124 0.000 0.900 87 S HN 0.441 nan 8.310 nan 0.000 0.505 88 P HA 0.095 nan 4.420 nan 0.000 0.226 88 P C 0.778 177.905 177.300 -0.289 0.000 1.783 88 P CA -0.132 62.660 63.100 -0.514 0.000 0.980 88 P CB -0.548 30.686 31.700 -0.777 0.000 1.967 89 V N -1.045 118.756 119.914 -0.188 0.000 3.235 89 V HA 0.011 4.130 4.120 -0.001 0.000 0.259 89 V C 1.162 177.212 176.094 -0.074 0.000 1.133 89 V CA 0.526 62.764 62.300 -0.104 0.000 1.128 89 V CB -1.233 30.549 31.823 -0.068 0.000 0.757 89 V HN 0.354 nan 8.190 nan 0.000 0.469 90 S N 0.539 116.191 115.700 -0.079 0.000 2.580 90 S HA 0.105 4.575 4.470 -0.001 0.000 0.266 90 S C 1.097 175.695 174.600 -0.003 0.000 1.354 90 S CA 0.642 58.828 58.200 -0.024 0.000 1.008 90 S CB 1.238 64.434 63.200 -0.006 0.000 0.898 90 S HN 0.507 nan 8.310 nan 0.000 0.555 91 E N 1.862 122.096 120.200 0.057 0.000 2.085 91 E HA -0.116 4.233 4.350 -0.001 0.000 0.194 91 E C 2.070 178.727 176.600 0.094 0.000 0.994 91 E CA 1.946 58.412 56.400 0.111 0.000 0.801 91 E CB -0.950 28.861 29.700 0.185 0.000 0.743 91 E HN 0.808 nan 8.360 nan 0.000 0.453 92 A N -0.208 122.690 122.820 0.130 0.000 1.902 92 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 92 A C 2.597 180.187 177.584 0.009 0.000 1.181 92 A CA 1.508 53.623 52.037 0.130 0.000 0.623 92 A CB -0.995 18.170 19.000 0.276 0.000 0.818 92 A HN 0.509 nan 8.150 nan 0.000 0.443 93 C N -1.163 118.125 119.300 -0.020 0.000 2.453 93 C HA -0.042 4.418 4.460 -0.001 0.000 0.277 93 C C 2.780 177.755 174.990 -0.026 0.000 1.262 93 C CA 1.026 59.985 59.018 -0.097 0.000 1.718 93 C CB -1.237 26.183 27.740 -0.533 0.000 2.031 93 C HN 0.708 nan 8.230 nan 0.000 0.480 94 R N 1.093 121.557 120.500 -0.059 0.000 2.113 94 R HA -0.156 4.183 4.340 -0.001 0.000 0.244 94 R C 2.250 178.551 176.300 0.002 0.000 1.142 94 R CA 2.201 58.306 56.100 0.009 0.000 0.953 94 R CB -0.838 29.471 30.300 0.015 0.000 0.860 94 R HN 0.578 nan 8.270 nan 0.000 0.438 95 G N 0.114 108.740 108.800 -0.289 0.000 2.442 95 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.219 95 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.219 95 G C 1.470 176.014 174.900 -0.593 0.000 1.141 95 G CA 0.905 45.301 45.100 -1.173 0.000 0.763 95 G HN 0.250 nan 8.290 nan 0.000 0.554 96 V N 1.163 120.944 119.914 -0.223 0.000 2.287 96 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 96 V C 2.932 179.068 176.094 0.070 0.000 1.053 96 V CA 1.684 64.007 62.300 0.037 0.000 1.027 96 V CB -0.512 31.458 31.823 0.245 0.000 0.646 96 V HN 0.371 nan 8.190 nan 0.000 0.447 97 L N -0.455 120.847 121.223 0.133 0.000 2.017 97 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 97 L C 2.647 179.561 176.870 0.074 0.000 1.073 97 L CA 2.019 56.931 54.840 0.120 0.000 0.745 97 L CB -1.320 40.837 42.059 0.162 0.000 0.894 97 L HN 0.325 nan 8.230 nan 0.000 0.432 98 T N -0.703 113.913 114.554 0.102 0.000 2.759 98 T HA -0.214 4.136 4.350 -0.001 0.000 0.269 98 T C 2.068 176.807 174.700 0.065 0.000 1.042 98 T CA 1.645 63.830 62.100 0.143 0.000 1.140 98 T CB -0.406 68.635 68.868 0.287 0.000 0.864 98 T HN 0.399 nan 8.240 nan 0.000 0.455 99 C N 0.840 120.165 119.300 0.041 0.000 2.453 99 C HA 0.067 4.526 4.460 -0.001 0.000 0.277 99 C C 2.700 177.674 174.990 -0.027 0.000 1.262 99 C CA 0.264 59.294 59.018 0.021 0.000 1.718 99 C CB -1.407 26.372 27.740 0.066 0.000 2.031 99 C HN 0.519 nan 8.230 nan 0.000 0.480 100 L N 0.470 121.654 121.223 -0.064 0.000 2.012 100 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 100 L C 2.819 179.593 176.870 -0.159 0.000 1.073 100 L CA 1.845 56.573 54.840 -0.186 0.000 0.748 100 L CB -0.862 40.987 42.059 -0.349 0.000 0.891 100 L HN 0.484 nan 8.230 nan 0.000 0.431 101 Q N 0.023 119.780 119.800 -0.071 0.000 2.084 101 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 101 Q C 2.139 178.133 176.000 -0.011 0.000 0.978 101 Q CA 1.758 57.547 55.803 -0.022 0.000 0.844 101 Q CB -0.248 28.514 28.738 0.039 0.000 0.898 101 Q HN 0.535 nan 8.270 nan 0.000 0.426 102 G N 0.587 109.388 108.800 0.001 0.000 2.443 102 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.219 102 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.219 102 G C 1.233 176.119 174.900 -0.023 0.000 1.131 102 G CA 0.386 45.499 45.100 0.023 0.000 0.775 102 G HN 0.318 nan 8.290 nan 0.000 0.547 103 L N 0.102 121.262 121.223 -0.106 0.000 2.554 103 L HA 0.253 4.592 4.340 -0.001 0.000 0.226 103 L C 2.047 178.793 176.870 -0.207 0.000 1.137 103 L CA 0.502 55.215 54.840 -0.212 0.000 0.863 103 L CB 0.086 41.853 42.059 -0.487 0.000 0.985 103 L HN 0.359 nan 8.230 nan 0.000 0.451 104 G N 0.074 108.802 108.800 -0.120 0.000 2.141 104 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.242 104 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.242 104 G C 0.187 175.040 174.900 -0.078 0.000 0.982 104 G CA -0.267 44.795 45.100 -0.064 0.000 0.662 104 G HN 0.191 nan 8.290 nan 0.000 0.527 105 L N 0.303 121.432 121.223 -0.156 0.000 2.439 105 L HA 0.571 4.910 4.340 -0.001 0.000 0.261 105 L C 0.090 176.935 176.870 -0.041 0.000 1.153 105 L CA -0.694 54.084 54.840 -0.103 0.000 0.808 105 L CB 0.918 42.831 42.059 -0.242 0.000 1.126 105 L HN 0.101 nan 8.230 nan 0.000 0.460 106 D N 1.465 121.920 120.400 0.092 0.000 2.441 106 D HA 0.274 4.914 4.640 -0.001 0.000 0.231 106 D C -1.925 174.495 176.300 0.199 0.000 1.073 106 D CA -2.025 52.046 54.000 0.118 0.000 0.850 106 D CB 1.700 42.577 40.800 0.130 0.000 1.062 106 D HN 0.098 nan 8.370 nan 0.000 0.524 107 P HA -0.003 nan 4.420 nan 0.000 0.226 107 P C 0.963 178.418 177.300 0.257 0.000 1.153 107 P CA 0.548 63.771 63.100 0.204 0.000 0.777 107 P CB 0.298 32.075 31.700 0.127 0.000 0.794 108 A N 0.017 122.946 122.820 0.181 0.000 1.972 108 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 108 A C 2.190 179.870 177.584 0.160 0.000 1.169 108 A CA 2.342 54.465 52.037 0.145 0.000 0.635 108 A CB -1.826 17.234 19.000 0.101 0.000 0.810 108 A HN 0.353 nan 8.150 nan 0.000 0.446 109 T N -4.058 110.610 114.554 0.189 0.000 3.067 109 T HA 0.046 4.395 4.350 -0.001 0.000 0.261 109 T C 0.900 175.699 174.700 0.164 0.000 1.110 109 T CA 0.573 62.758 62.100 0.143 0.000 1.113 109 T CB -0.358 68.571 68.868 0.102 0.000 0.917 109 T HN 0.561 nan 8.240 nan 0.000 0.499 110 R N 1.013 121.705 120.500 0.319 0.000 3.627 110 R HA -0.130 4.210 4.340 -0.001 0.000 0.281 110 R C -0.778 175.574 176.300 0.087 0.000 1.140 110 R CA 0.821 57.193 56.100 0.452 0.000 0.761 110 R CB -2.075 28.476 30.300 0.418 0.000 1.181 110 R HN 0.429 nan 8.270 nan 0.000 0.472 111 D N 0.830 121.011 120.400 -0.364 0.000 2.563 111 D HA 0.073 4.712 4.640 -0.001 0.000 0.222 111 D C 0.965 176.521 176.300 -1.241 0.000 1.145 111 D CA -0.235 53.403 54.000 -0.605 0.000 1.001 111 D CB 0.626 41.191 40.800 -0.393 0.000 1.049 111 D HN 0.073 nan 8.370 nan 0.000 0.515 112 L N 3.114 123.777 121.223 -0.934 0.000 2.083 112 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 112 L C 2.159 178.737 176.870 -0.486 0.000 1.083 112 L CA 1.778 56.113 54.840 -0.843 0.000 0.752 112 L CB -0.406 41.118 42.059 -0.893 0.000 0.899 112 L HN 0.310 nan 8.230 nan 0.000 0.433 113 Q N -0.825 118.756 119.800 -0.364 0.000 2.061 113 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 113 Q C 2.103 178.008 176.000 -0.157 0.000 0.984 113 Q CA 2.485 58.166 55.803 -0.202 0.000 0.846 113 Q CB -0.593 28.056 28.738 -0.149 0.000 0.902 113 Q HN 0.385 nan 8.270 nan 0.000 0.421 114 V N 0.247 120.021 119.914 -0.233 0.000 2.427 114 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 114 V C 1.847 177.948 176.094 0.012 0.000 1.051 114 V CA 1.683 63.908 62.300 -0.124 0.000 1.048 114 V CB -0.800 30.933 31.823 -0.149 0.000 0.666 114 V HN 0.370 nan 8.190 nan 0.000 0.456 115 Y N 0.874 121.158 120.300 -0.026 0.000 2.128 115 Y HA -0.193 4.357 4.550 -0.001 0.000 0.284 115 Y C 2.631 178.647 175.900 0.193 0.000 1.154 115 Y CA 1.117 59.236 58.100 0.031 0.000 1.149 115 Y CB -1.061 37.384 38.460 -0.026 0.000 0.976 115 Y HN 0.165 nan 8.280 nan 0.000 0.505 116 R N 0.203 120.860 120.500 0.262 0.000 2.096 116 R HA -0.165 4.174 4.340 -0.001 0.000 0.235 116 R C 2.125 178.573 176.300 0.247 0.000 1.127 116 R CA 1.536 57.792 56.100 0.260 0.000 0.968 116 R CB -0.298 30.037 30.300 0.058 0.000 0.861 116 R HN 0.444 nan 8.270 nan 0.000 0.440 117 E N -0.621 119.665 120.200 0.144 0.000 2.160 117 E HA -0.250 4.099 4.350 -0.001 0.000 0.195 117 E C 1.530 178.194 176.600 0.108 0.000 0.991 117 E CA 1.245 57.703 56.400 0.096 0.000 0.810 117 E CB -0.130 29.600 29.700 0.049 0.000 0.742 117 E HN 0.374 nan 8.360 nan 0.000 0.466 118 Y N 0.042 120.322 120.300 -0.034 0.000 2.181 118 Y HA -0.256 4.293 4.550 -0.001 0.000 0.288 118 Y C 1.571 177.368 175.900 -0.173 0.000 1.146 118 Y CA 1.663 59.652 58.100 -0.185 0.000 1.164 118 Y CB -0.231 37.983 38.460 -0.411 0.000 0.982 118 Y HN -0.022 nan 8.280 nan 0.000 0.515 119 F N -0.236 119.891 119.950 0.295 0.000 2.367 119 F HA 0.068 4.595 4.527 -0.001 0.000 0.298 119 F C 2.527 178.394 175.800 0.112 0.000 1.094 119 F CA 0.781 58.936 58.000 0.257 0.000 1.409 119 F CB -0.964 38.136 39.000 0.167 0.000 1.064 119 F HN 0.114 nan 8.300 nan 0.000 0.528 120 A N 0.173 123.112 122.820 0.198 0.000 2.070 120 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 120 A C 2.060 179.691 177.584 0.077 0.000 1.159 120 A CA 1.300 53.398 52.037 0.103 0.000 0.656 120 A CB -0.590 18.447 19.000 0.061 0.000 0.800 120 A HN 0.347 nan 8.150 nan 0.000 0.453 121 K N -0.286 120.130 120.400 0.027 0.000 2.418 121 K HA 0.043 4.362 4.320 -0.001 0.000 0.195 121 K C -0.022 176.574 176.600 -0.007 0.000 1.035 121 K CA 0.557 56.830 56.287 -0.023 0.000 1.003 121 K CB 0.155 32.593 32.500 -0.103 0.000 0.793 121 K HN 0.427 nan 8.250 nan 0.000 0.494 122 K N 0.850 121.294 120.400 0.073 0.000 2.208 122 K HA 0.186 4.506 4.320 -0.001 0.000 0.247 122 K C -0.101 176.602 176.600 0.172 0.000 0.953 122 K CA -0.690 55.634 56.287 0.062 0.000 0.837 122 K CB 1.789 34.284 32.500 -0.008 0.000 1.131 122 K HN -0.067 nan 8.250 nan 0.000 0.431 123 T N -1.873 112.697 114.554 0.027 0.000 2.874 123 T HA 0.099 4.449 4.350 -0.001 0.000 0.281 123 T C 1.110 175.667 174.700 -0.238 0.000 0.994 123 T CA -0.658 61.450 62.100 0.014 0.000 1.015 123 T CB 1.316 70.170 68.868 -0.023 0.000 1.028 123 T HN 0.410 nan 8.240 nan 0.000 0.523 124 S N 0.985 116.546 115.700 -0.232 0.000 2.374 124 S HA -0.142 4.327 4.470 -0.001 0.000 0.227 124 S C 1.894 176.231 174.600 -0.438 0.000 1.037 124 S CA 1.653 59.509 58.200 -0.573 0.000 1.024 124 S CB -0.500 62.583 63.200 -0.195 0.000 0.861 124 S HN 0.850 nan 8.310 nan 0.000 0.456 125 E N 1.130 121.191 120.200 -0.231 0.000 2.106 125 E HA -0.080 4.269 4.350 -0.001 0.000 0.192 125 E C 2.087 178.592 176.600 -0.157 0.000 0.984 125 E CA 0.914 57.217 56.400 -0.161 0.000 0.806 125 E CB -0.153 29.488 29.700 -0.098 0.000 0.750 125 E HN 0.568 nan 8.360 nan 0.000 0.458 126 E N 0.076 120.173 120.200 -0.171 0.000 2.077 126 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 126 E C 2.029 178.528 176.600 -0.168 0.000 0.989 126 E CA 1.120 57.433 56.400 -0.144 0.000 0.800 126 E CB -0.005 29.618 29.700 -0.128 0.000 0.746 126 E HN 0.077 nan 8.360 nan 0.000 0.452 127 Q N 0.562 120.179 119.800 -0.305 0.000 2.172 127 Q HA -0.094 4.246 4.340 -0.001 0.000 0.200 127 Q C 2.006 177.906 176.000 -0.167 0.000 0.964 127 Q CA 0.907 56.547 55.803 -0.272 0.000 0.855 127 Q CB 0.034 28.407 28.738 -0.610 0.000 0.918 127 Q HN 0.090 nan 8.270 nan 0.000 0.444 128 V N 1.121 120.917 119.914 -0.195 0.000 2.287 128 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 128 V C 1.668 177.748 176.094 -0.024 0.000 1.053 128 V CA 2.178 64.441 62.300 -0.062 0.000 1.027 128 V CB -0.655 31.163 31.823 -0.009 0.000 0.646 128 V HN 0.399 nan 8.190 nan 0.000 0.447 129 D N -0.223 120.152 120.400 -0.041 0.000 2.104 129 D HA -0.143 4.497 4.640 -0.001 0.000 0.194 129 D C 2.303 178.593 176.300 -0.016 0.000 0.994 129 D CA 1.915 55.899 54.000 -0.026 0.000 0.830 129 D CB -0.487 40.293 40.800 -0.034 0.000 0.959 129 D HN 0.392 nan 8.370 nan 0.000 0.452 130 T N 0.393 114.939 114.554 -0.013 0.000 2.674 130 T HA -0.095 4.255 4.350 -0.001 0.000 0.265 130 T C 2.234 176.951 174.700 0.029 0.000 1.039 130 T CA 1.007 63.118 62.100 0.020 0.000 1.150 130 T CB -0.367 68.533 68.868 0.053 0.000 0.864 130 T HN -0.042 nan 8.240 nan 0.000 0.427 131 V N 1.510 121.441 119.914 0.029 0.000 2.358 131 V HA -0.090 4.029 4.120 -0.001 0.000 0.246 131 V C 2.504 178.603 176.094 0.008 0.000 1.047 131 V CA 1.394 63.713 62.300 0.032 0.000 1.035 131 V CB -0.691 31.161 31.823 0.049 0.000 0.658 131 V HN 0.427 nan 8.190 nan 0.000 0.452 132 L N -0.325 120.892 121.223 -0.009 0.000 2.046 132 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 132 L C 2.665 179.516 176.870 -0.033 0.000 1.077 132 L CA 1.861 56.677 54.840 -0.039 0.000 0.747 132 L CB -0.606 41.415 42.059 -0.065 0.000 0.896 132 L HN 0.426 nan 8.230 nan 0.000 0.432 133 Q N 0.550 120.341 119.800 -0.015 0.000 2.020 133 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 133 Q C 2.374 178.383 176.000 0.014 0.000 0.982 133 Q CA 1.585 57.383 55.803 -0.007 0.000 0.838 133 Q CB -0.043 28.694 28.738 -0.001 0.000 0.899 133 Q HN 0.515 nan 8.270 nan 0.000 0.423 134 L N 0.020 121.262 121.223 0.030 0.000 2.141 134 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 134 L C 2.389 179.323 176.870 0.108 0.000 1.094 134 L CA 0.917 55.795 54.840 0.064 0.000 0.763 134 L CB -0.393 41.695 42.059 0.047 0.000 0.908 134 L HN 0.253 nan 8.230 nan 0.000 0.437 135 A N -1.053 121.799 122.820 0.052 0.000 2.169 135 A HA -0.096 4.223 4.320 -0.001 0.000 0.212 135 A C 0.980 178.585 177.584 0.036 0.000 1.153 135 A CA 0.384 52.462 52.037 0.069 0.000 0.756 135 A CB -0.284 18.738 19.000 0.037 0.000 0.813 135 A HN 0.545 nan 8.150 nan 0.000 0.471 136 N N -0.943 117.749 118.700 -0.013 0.000 2.727 136 N HA -0.137 4.603 4.740 -0.001 0.000 0.251 136 N C -0.988 174.416 175.510 -0.177 0.000 1.040 136 N CA 0.915 53.917 53.050 -0.080 0.000 0.712 136 N CB -1.577 36.863 38.487 -0.078 0.000 0.912 136 N HN 0.158 nan 8.380 nan 0.000 0.545 137 V N 1.336 121.148 119.914 -0.170 0.000 2.357 137 V HA 0.313 4.432 4.120 -0.001 0.000 0.284 137 V C 1.433 177.429 176.094 -0.163 0.000 1.018 137 V CA 0.145 62.305 62.300 -0.233 0.000 0.841 137 V CB 1.558 33.242 31.823 -0.233 0.000 0.991 137 V HN 0.506 nan 8.190 nan 0.000 0.437 138 S N 2.182 117.801 115.700 -0.135 0.000 2.458 138 S HA 0.164 4.634 4.470 -0.001 0.000 0.223 138 S C 0.347 174.908 174.600 -0.064 0.000 1.019 138 S CA 0.170 58.320 58.200 -0.084 0.000 0.937 138 S CB 0.239 63.410 63.200 -0.048 0.000 0.788 138 S HN 0.719 nan 8.310 nan 0.000 0.511 139 D N 0.462 120.841 120.400 -0.035 0.000 2.990 139 D HA 0.465 5.105 4.640 -0.001 0.000 0.227 139 D C -1.712 174.588 176.300 0.001 0.000 1.249 139 D CA -0.334 53.717 54.000 0.084 0.000 0.891 139 D CB 2.689 43.730 40.800 0.401 0.000 1.647 139 D HN 0.038 nan 8.370 nan 0.000 0.530 140 V N 2.038 121.883 119.914 -0.116 0.000 2.495 140 V HA 0.369 4.489 4.120 -0.001 0.000 0.298 140 V C 0.496 176.597 176.094 0.012 0.000 1.031 140 V CA -0.646 61.560 62.300 -0.156 0.000 0.871 140 V CB 1.908 33.471 31.823 -0.433 0.000 0.988 140 V HN 0.325 nan 8.190 nan 0.000 0.432 144 N N 2.292 121.049 118.700 0.096 0.000 2.469 144 N HA 0.467 5.207 4.740 -0.001 0.000 0.253 144 N C -1.343 174.197 175.510 0.050 0.000 0.970 144 N CA -0.777 52.396 53.050 0.205 0.000 0.940 144 N CB 1.160 39.759 38.487 0.186 0.000 1.128 144 N HN 0.417 nan 8.380 nan 0.000 0.503 145 D N 2.974 123.443 120.400 0.115 0.000 2.460 145 D HA 0.269 4.909 4.640 -0.001 0.000 0.232 145 D C -1.912 174.317 176.300 -0.118 0.000 1.079 145 D CA -2.472 51.569 54.000 0.069 0.000 0.864 145 D CB 1.522 42.453 40.800 0.219 0.000 1.048 145 D HN 0.237 nan 8.370 nan 0.000 0.523 146 P HA -0.061 nan 4.420 nan 0.000 0.221 146 P C 0.749 177.724 177.300 -0.541 0.000 1.145 146 P CA 0.829 63.329 63.100 -1.001 0.000 0.795 146 P CB 0.006 30.610 31.700 -1.826 0.000 0.775 147 F N -1.471 118.517 119.950 0.063 0.000 2.797 147 F HA 0.091 4.618 4.527 -0.001 0.000 0.302 147 F C 0.972 176.890 175.800 0.197 0.000 1.130 147 F CA 0.050 58.208 58.000 0.264 0.000 1.387 147 F CB -0.425 38.712 39.000 0.229 0.000 1.107 147 F HN -0.154 nan 8.300 nan 0.000 0.577 148 D N 0.581 121.131 120.400 0.249 0.000 2.380 148 D HA 0.040 4.679 4.640 -0.001 0.000 0.230 148 D C 0.748 177.138 176.300 0.150 0.000 1.154 148 D CA -0.026 54.092 54.000 0.196 0.000 0.859 148 D CB 0.606 41.515 40.800 0.181 0.000 1.045 148 D HN -0.010 nan 8.370 nan 0.000 0.495 149 D N 2.613 123.110 120.400 0.161 0.000 2.149 149 D HA -0.202 4.437 4.640 -0.001 0.000 0.194 149 D C 1.356 177.700 176.300 0.073 0.000 1.001 149 D CA 1.008 55.088 54.000 0.134 0.000 0.849 149 D CB 0.156 41.034 40.800 0.130 0.000 0.939 149 D HN 0.471 nan 8.370 nan 0.000 0.449 150 N N 0.421 119.151 118.700 0.049 0.000 2.223 150 N HA -0.150 4.589 4.740 -0.001 0.000 0.185 150 N C 1.638 177.111 175.510 -0.062 0.000 1.016 150 N CA 0.658 53.704 53.050 -0.007 0.000 0.863 150 N CB -0.027 38.454 38.487 -0.010 0.000 0.983 150 N HN 0.458 nan 8.380 nan 0.000 0.429 151 E N 0.926 121.112 120.200 -0.024 0.000 2.166 151 E HA 0.011 4.361 4.350 -0.001 0.000 0.192 151 E C 1.983 178.630 176.600 0.079 0.000 0.967 151 E CA -0.086 56.297 56.400 -0.029 0.000 0.840 151 E CB 0.294 30.041 29.700 0.078 0.000 0.795 151 E HN 0.135 nan 8.360 nan 0.000 0.470 152 R N 0.670 121.247 120.500 0.128 0.000 2.091 152 R HA -0.189 4.151 4.340 -0.001 0.000 0.238 152 R C 2.422 178.812 176.300 0.150 0.000 1.136 152 R CA 1.482 57.701 56.100 0.198 0.000 0.959 152 R CB -0.395 29.963 30.300 0.097 0.000 0.856 152 R HN 0.202 nan 8.270 nan 0.000 0.437 153 I N 0.845 121.432 120.570 0.028 0.000 2.143 153 I HA -0.357 3.813 4.170 -0.001 0.000 0.245 153 I C 1.826 177.854 176.117 -0.148 0.000 1.068 153 I CA 1.859 63.136 61.300 -0.039 0.000 1.326 153 I CB -0.484 37.481 38.000 -0.059 0.000 1.028 153 I HN 0.130 nan 8.210 nan 0.000 0.412 154 S N -0.404 115.085 115.700 -0.352 0.000 2.370 154 S HA -0.237 4.232 4.470 -0.001 0.000 0.226 154 S C 1.628 175.867 174.600 -0.603 0.000 1.033 154 S CA 1.843 59.621 58.200 -0.705 0.000 1.011 154 S CB -0.706 61.595 63.200 -1.498 0.000 0.852 154 S HN 0.648 nan 8.310 nan 0.000 0.457 155 W N 1.858 122.997 121.300 -0.268 0.000 2.355 155 W HA 0.011 4.671 4.660 -0.001 0.000 0.309 155 W C 2.030 178.502 176.519 -0.079 0.000 1.206 155 W CA 0.330 57.630 57.345 -0.076 0.000 1.284 155 W CB -0.651 28.905 29.460 0.160 0.000 1.145 155 W HN 0.202 nan 8.180 nan 0.000 0.502 156 L N 0.229 121.544 121.223 0.153 0.000 2.079 156 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 156 L C 1.747 178.607 176.870 -0.017 0.000 1.081 156 L CA 1.463 56.328 54.840 0.041 0.000 0.752 156 L CB -0.929 41.149 42.059 0.031 0.000 0.896 156 L HN 0.121 nan 8.230 nan 0.000 0.433 157 E N -0.194 119.971 120.200 -0.058 0.000 2.511 157 E HA 0.017 4.366 4.350 -0.001 0.000 0.196 157 E C 1.356 177.910 176.600 -0.077 0.000 1.066 157 E CA 0.464 56.817 56.400 -0.079 0.000 0.871 157 E CB 0.082 29.711 29.700 -0.118 0.000 0.863 157 E HN 0.584 nan 8.360 nan 0.000 0.520 158 G N 1.909 110.675 108.800 -0.057 0.000 2.157 158 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.248 158 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.248 158 G C 0.083 174.948 174.900 -0.059 0.000 0.979 158 G CA -0.093 44.986 45.100 -0.034 0.000 0.650 158 G HN 0.168 nan 8.290 nan 0.000 0.529 159 K N 0.566 120.874 120.400 -0.154 0.000 2.382 159 K HA 0.380 4.700 4.320 -0.001 0.000 0.275 159 K C 0.269 176.787 176.600 -0.138 0.000 1.009 159 K CA 0.165 56.335 56.287 -0.195 0.000 0.970 159 K CB 0.386 32.649 32.500 -0.396 0.000 0.934 159 K HN 0.200 nan 8.250 nan 0.000 0.479 160 Q N 2.682 122.466 119.800 -0.026 0.000 2.345 160 Q HA 0.381 4.721 4.340 -0.001 0.000 0.268 160 Q C -2.349 173.688 176.000 0.062 0.000 1.054 160 Q CA -2.319 53.511 55.803 0.045 0.000 0.835 160 Q CB 1.363 30.139 28.738 0.064 0.000 1.339 160 Q HN 0.446 nan 8.270 nan 0.000 0.447 161 P HA -0.007 nan 4.420 nan 0.000 0.271 161 P C -0.545 176.737 177.300 -0.030 0.000 1.218 161 P CA -0.249 62.791 63.100 -0.099 0.000 0.780 161 P CB 0.518 32.160 31.700 -0.096 0.000 0.901 162 D N 0.013 120.382 120.400 -0.052 0.000 2.361 162 D HA -0.041 4.598 4.640 -0.001 0.000 0.239 162 D C 1.176 177.510 176.300 0.056 0.000 1.200 162 D CA -0.295 53.719 54.000 0.023 0.000 0.915 162 D CB 0.162 40.981 40.800 0.032 0.000 1.170 162 D HN 0.242 nan 8.370 nan 0.000 0.444 163 S N 0.717 116.426 115.700 0.014 0.000 2.507 163 S HA -0.161 4.309 4.470 -0.001 0.000 0.235 163 S C 1.515 176.034 174.600 -0.136 0.000 0.988 163 S CA 0.330 58.506 58.200 -0.041 0.000 0.944 163 S CB -0.359 62.831 63.200 -0.017 0.000 0.762 163 S HN 0.544 nan 8.310 nan 0.000 0.526 164 R N -0.537 119.907 120.500 -0.093 0.000 2.275 164 R HA 0.279 4.618 4.340 -0.001 0.000 0.199 164 R C -0.672 175.300 176.300 -0.545 0.000 0.989 164 R CA 0.339 56.293 56.100 -0.244 0.000 1.016 164 R CB 0.004 30.161 30.300 -0.239 0.000 0.918 164 R HN 0.406 nan 8.270 nan 0.000 0.473 165 F N 0.568 120.277 119.950 -0.401 0.000 2.444 165 F HA 0.336 4.862 4.527 -0.001 0.000 0.342 165 F C 0.493 176.009 175.800 -0.474 0.000 1.121 165 F CA -0.857 56.936 58.000 -0.344 0.000 0.997 165 F CB 1.158 40.007 39.000 -0.251 0.000 1.130 165 F HN -0.085 nan 8.300 nan 0.000 0.454 166 H N 1.418 120.598 119.070 0.184 0.000 2.569 166 H HA 0.712 5.267 4.556 -0.001 0.000 0.357 166 H C -0.506 174.902 175.328 0.133 0.000 1.153 166 H CA -1.045 55.117 56.048 0.190 0.000 1.193 166 H CB 1.928 31.846 29.762 0.260 0.000 1.602 166 H HN 0.710 nan 8.280 nan 0.000 0.523 167 A N 1.281 124.253 122.820 0.253 0.000 2.316 167 A HA 0.675 4.994 4.320 -0.001 0.000 0.284 167 A C -0.311 177.239 177.584 -0.057 0.000 1.115 167 A CA -0.174 51.953 52.037 0.151 0.000 0.812 167 A CB 0.389 19.502 19.000 0.189 0.000 1.064 167 A HN 0.777 nan 8.150 nan 0.000 0.489 168 A N 1.532 124.254 122.820 -0.163 0.000 2.408 168 A HA 0.558 4.878 4.320 -0.001 0.000 0.295 168 A C -1.023 176.437 177.584 -0.206 0.000 1.040 168 A CA -0.491 51.314 52.037 -0.387 0.000 0.707 168 A CB 0.892 19.432 19.000 -0.766 0.000 1.235 168 A HN 1.417 nan 8.150 nan 0.000 0.418 169 L N 2.625 123.749 121.223 -0.165 0.000 2.325 169 L HA 0.434 4.774 4.340 -0.001 0.000 0.284 169 L C 0.611 177.479 176.870 -0.003 0.000 1.089 169 L CA 0.203 54.973 54.840 -0.118 0.000 0.836 169 L CB 0.261 42.245 42.059 -0.126 0.000 1.184 169 L HN 0.716 nan 8.230 nan 0.000 0.444 170 R N 5.112 125.627 120.500 0.025 0.000 2.254 170 R HA 0.401 4.740 4.340 -0.001 0.000 0.318 170 R C -0.348 176.064 176.300 0.187 0.000 1.031 170 R CA -0.338 55.840 56.100 0.129 0.000 0.905 170 R CB 0.541 30.934 30.300 0.156 0.000 1.050 170 R HN 0.889 nan 8.270 nan 0.000 0.456 171 L N 3.800 125.154 121.223 0.219 0.000 3.122 171 L HA 0.179 4.518 4.340 -0.001 0.000 0.274 171 L C 0.402 177.389 176.870 0.194 0.000 1.222 171 L CA -0.302 54.698 54.840 0.267 0.000 1.028 171 L CB 0.649 42.854 42.059 0.243 0.000 1.386 171 L HN 0.682 nan 8.230 nan 0.000 0.578 172 D N 1.530 122.026 120.400 0.160 0.000 2.127 172 D HA -0.185 4.454 4.640 -0.001 0.000 0.190 172 D C -0.683 175.620 176.300 0.005 0.000 1.000 172 D CA 1.659 55.721 54.000 0.103 0.000 0.839 172 D CB -1.240 39.634 40.800 0.122 0.000 0.955 172 D HN 0.193 nan 8.370 nan 0.000 0.446 173 P HA -0.123 nan 4.420 nan 0.000 0.216 173 P C 1.660 178.732 177.300 -0.381 0.000 1.153 173 P CA 0.722 63.600 63.100 -0.369 0.000 0.858 173 P CB 0.013 31.217 31.700 -0.827 0.000 0.789 174 L N -1.253 119.779 121.223 -0.318 0.000 2.056 174 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 174 L C 2.154 179.082 176.870 0.097 0.000 1.078 174 L CA 1.868 56.694 54.840 -0.023 0.000 0.749 174 L CB -1.072 41.120 42.059 0.223 0.000 0.901 174 L HN -0.120 nan 8.230 nan 0.000 0.433 175 L N -0.937 120.334 121.223 0.079 0.000 2.202 175 L HA -0.001 4.338 4.340 -0.001 0.000 0.205 175 L C 1.554 178.470 176.870 0.076 0.000 1.083 175 L CA 0.598 55.487 54.840 0.082 0.000 0.790 175 L CB -0.517 41.614 42.059 0.120 0.000 0.942 175 L HN 0.335 nan 8.230 nan 0.000 0.452 176 N N -0.146 118.594 118.700 0.066 0.000 2.282 176 N HA 0.007 4.747 4.740 -0.001 0.000 0.185 176 N C 0.228 175.766 175.510 0.047 0.000 1.099 176 N CA 0.442 53.533 53.050 0.069 0.000 0.878 176 N CB 0.566 39.100 38.487 0.077 0.000 0.993 176 N HN 0.393 nan 8.380 nan 0.000 0.481 177 E N -0.628 119.584 120.200 0.020 0.000 3.428 177 E HA 0.057 4.407 4.350 -0.001 0.000 0.191 177 E C -0.162 176.437 176.600 -0.003 0.000 0.980 177 E CA -0.222 56.178 56.400 -0.001 0.000 1.305 177 E CB 0.110 29.782 29.700 -0.047 0.000 1.105 177 E HN 0.152 nan 8.360 nan 0.000 0.455 178 Y N 1.804 122.055 120.300 -0.081 0.000 2.256 178 Y HA -0.246 4.304 4.550 -0.001 0.000 0.288 178 Y C 2.169 178.026 175.900 -0.072 0.000 1.155 178 Y CA 1.866 59.913 58.100 -0.088 0.000 1.203 178 Y CB 0.342 38.754 38.460 -0.080 0.000 0.980 178 Y HN 0.088 nan 8.280 nan 0.000 0.530 179 E N -0.082 120.124 120.200 0.010 0.000 2.153 179 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 179 E C 1.931 178.517 176.600 -0.024 0.000 0.988 179 E CA 1.374 57.760 56.400 -0.024 0.000 0.811 179 E CB -0.030 29.704 29.700 0.057 0.000 0.746 179 E HN 0.511 nan 8.360 nan 0.000 0.466 180 Q N -1.224 118.561 119.800 -0.025 0.000 2.089 180 Q HA 0.061 4.400 4.340 -0.001 0.000 0.195 180 Q C 2.136 178.104 176.000 -0.055 0.000 0.963 180 Q CA 1.826 57.642 55.803 0.021 0.000 0.834 180 Q CB -0.364 28.362 28.738 -0.019 0.000 0.906 180 Q HN 0.208 nan 8.270 nan 0.000 0.452 181 T N 0.795 115.230 114.554 -0.198 0.000 2.915 181 T HA -0.121 4.229 4.350 -0.001 0.000 0.269 181 T C 1.481 175.959 174.700 -0.370 0.000 1.071 181 T CA 0.942 62.877 62.100 -0.275 0.000 1.132 181 T CB -0.095 68.553 68.868 -0.367 0.000 0.878 181 T HN 0.210 nan 8.240 nan 0.000 0.479 182 K N 0.423 120.441 120.400 -0.636 0.000 2.090 182 K HA -0.291 4.029 4.320 -0.001 0.000 0.218 182 K C 1.980 178.253 176.600 -0.546 0.000 1.055 182 K CA 2.222 58.012 56.287 -0.829 0.000 0.941 182 K CB -0.218 31.655 32.500 -1.046 0.000 0.722 182 K HN 0.571 nan 8.250 nan 0.000 0.458 183 H N -1.218 117.704 119.070 -0.245 0.000 2.482 183 H HA 0.089 4.644 4.556 -0.001 0.000 0.286 183 H C 2.027 177.210 175.328 -0.243 0.000 1.017 183 H CA 0.724 56.660 56.048 -0.187 0.000 1.322 183 H CB 0.253 29.925 29.762 -0.149 0.000 1.426 183 H HN 0.164 nan 8.280 nan 0.000 0.546 184 R N 0.414 120.770 120.500 -0.240 0.000 2.075 184 R HA -0.037 4.303 4.340 -0.001 0.000 0.232 184 R C 1.957 177.867 176.300 -0.650 0.000 1.126 184 R CA 0.945 56.697 56.100 -0.579 0.000 0.963 184 R CB -0.279 29.632 30.300 -0.649 0.000 0.858 184 R HN 0.278 nan 8.270 nan 0.000 0.435 185 L N 0.511 121.559 121.223 -0.292 0.000 2.079 185 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 185 L C 2.596 179.569 176.870 0.173 0.000 1.081 185 L CA 1.574 56.444 54.840 0.050 0.000 0.752 185 L CB -0.472 41.566 42.059 -0.037 0.000 0.896 185 L HN 0.231 nan 8.230 nan 0.000 0.433 186 R N -0.012 120.494 120.500 0.009 0.000 2.075 186 R HA -0.194 4.145 4.340 -0.001 0.000 0.232 186 R C 1.954 178.282 176.300 0.046 0.000 1.126 186 R CA 1.777 57.903 56.100 0.044 0.000 0.963 186 R CB -0.318 29.982 30.300 -0.000 0.000 0.858 186 R HN 0.304 nan 8.270 nan 0.000 0.435 187 D N -0.433 119.945 120.400 -0.037 0.000 2.178 187 D HA -0.180 4.460 4.640 -0.001 0.000 0.201 187 D C 1.055 177.421 176.300 0.109 0.000 0.980 187 D CA 0.827 54.809 54.000 -0.030 0.000 0.842 187 D CB 0.068 40.782 40.800 -0.145 0.000 0.948 187 D HN 0.215 nan 8.370 nan 0.000 0.472 188 W N 0.006 121.401 121.300 0.158 0.000 3.077 188 W HA 0.366 5.026 4.660 -0.001 0.000 0.245 188 W C 1.659 178.185 176.519 0.011 0.000 1.316 188 W CA 0.957 58.409 57.345 0.179 0.000 1.537 188 W CB -0.377 29.321 29.460 0.397 0.000 1.131 188 W HN 0.255 nan 8.180 nan 0.000 0.695 189 G N -0.984 107.905 108.800 0.148 0.000 2.179 189 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.220 189 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.220 189 G C -0.359 174.430 174.900 -0.185 0.000 0.990 189 G CA -0.491 44.560 45.100 -0.081 0.000 0.646 189 G HN 0.199 nan 8.290 nan 0.000 0.517 190 Y N 1.964 122.380 120.300 0.193 0.000 2.535 190 Y HA 0.441 4.990 4.550 -0.001 0.000 0.349 190 Y C 1.093 177.052 175.900 0.098 0.000 0.992 190 Y CA -0.620 57.580 58.100 0.168 0.000 1.248 190 Y CB 0.942 39.547 38.460 0.241 0.000 1.124 190 Y HN -0.086 nan 8.280 nan 0.000 0.520 191 K N 4.146 124.642 120.400 0.160 0.000 2.737 191 K HA 0.136 4.456 4.320 -0.001 0.000 0.251 191 K C -0.147 176.506 176.600 0.088 0.000 1.280 191 K CA -0.169 56.172 56.287 0.091 0.000 1.219 191 K CB -0.650 31.881 32.500 0.051 0.000 1.587 191 K HN 0.508 nan 8.250 nan 0.000 0.279 192 V N -0.684 119.294 119.914 0.107 0.000 2.811 192 V HA 0.185 4.304 4.120 -0.001 0.000 0.302 192 V C 0.353 176.487 176.094 0.066 0.000 1.063 192 V CA -0.854 61.508 62.300 0.104 0.000 1.088 192 V CB 0.577 32.506 31.823 0.177 0.000 0.982 192 V HN 0.270 nan 8.190 nan 0.000 0.485 193 N N 2.371 121.116 118.700 0.074 0.000 2.476 193 N HA 0.302 5.041 4.740 -0.001 0.000 0.276 193 N C 0.574 176.144 175.510 0.100 0.000 1.204 193 N CA -0.596 52.492 53.050 0.063 0.000 0.974 193 N CB 1.198 39.709 38.487 0.041 0.000 1.204 193 N HN 0.732 nan 8.380 nan 0.000 0.543 194 D N 0.715 121.164 120.400 0.082 0.000 2.144 194 D HA -0.110 4.530 4.640 -0.001 0.000 0.199 194 D C 0.485 176.873 176.300 0.148 0.000 0.984 194 D CA 1.345 55.406 54.000 0.102 0.000 0.834 194 D CB -0.002 40.845 40.800 0.078 0.000 0.955 194 D HN 0.742 nan 8.370 nan 0.000 0.465 195 E N 0.714 120.989 120.200 0.126 0.000 2.331 195 E HA 0.013 4.363 4.350 -0.001 0.000 0.272 195 E C -0.544 176.180 176.600 0.206 0.000 1.036 195 E CA -0.576 55.912 56.400 0.146 0.000 0.864 195 E CB 0.021 29.773 29.700 0.088 0.000 1.035 195 E HN 0.298 nan 8.360 nan 0.000 0.408 196 W N 5.610 126.932 121.300 0.037 0.000 1.828 196 W HA 0.093 4.752 4.660 -0.001 0.000 0.470 196 W C -0.629 175.902 176.519 0.021 0.000 0.786 196 W CA -0.369 56.989 57.345 0.022 0.000 1.816 196 W CB -0.125 29.328 29.460 -0.012 0.000 1.798 196 W HN 0.863 nan 8.180 nan 0.000 0.252 197 N N 0.836 119.397 118.700 -0.232 0.000 2.813 197 N HA 0.230 4.970 4.740 -0.001 0.000 0.320 197 N C 1.087 176.390 175.510 -0.345 0.000 1.315 197 N CA 0.335 53.256 53.050 -0.215 0.000 0.871 197 N CB -0.318 38.117 38.487 -0.087 0.000 1.241 197 N HN 0.181 nan 8.380 nan 0.000 0.602 198 E N -0.513 119.566 120.200 -0.202 0.000 2.118 198 E HA -0.063 4.287 4.350 -0.001 0.000 0.195 198 E C 1.840 178.332 176.600 -0.180 0.000 0.992 198 E CA 1.849 58.141 56.400 -0.179 0.000 0.804 198 E CB -1.621 28.025 29.700 -0.091 0.000 0.741 198 E HN 0.754 nan 8.360 nan 0.000 0.458 199 G N 0.293 109.008 108.800 -0.142 0.000 2.421 199 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 199 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 199 G C 2.185 177.009 174.900 -0.127 0.000 1.171 199 G CA 1.437 46.480 45.100 -0.095 0.000 0.775 199 G HN 0.528 nan 8.290 nan 0.000 0.543 200 S N 0.486 116.051 115.700 -0.224 0.000 2.368 200 S HA -0.037 4.433 4.470 -0.001 0.000 0.225 200 S C 2.281 176.602 174.600 -0.465 0.000 1.030 200 S CA 0.856 58.892 58.200 -0.273 0.000 0.999 200 S CB -0.216 62.802 63.200 -0.304 0.000 0.844 200 S HN 0.361 nan 8.310 nan 0.000 0.459 201 I N 1.528 121.659 120.570 -0.731 0.000 2.163 201 I HA -0.220 3.949 4.170 -0.001 0.000 0.243 201 I C 2.652 178.679 176.117 -0.150 0.000 1.085 201 I CA 1.102 62.086 61.300 -0.528 0.000 1.347 201 I CB -0.235 37.507 38.000 -0.430 0.000 1.044 201 I HN 0.213 nan 8.210 nan 0.000 0.408 202 Q N 0.233 119.970 119.800 -0.106 0.000 2.167 202 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 202 Q C 2.082 178.127 176.000 0.074 0.000 0.970 202 Q CA 1.209 57.011 55.803 -0.001 0.000 0.855 202 Q CB -0.258 28.480 28.738 -0.001 0.000 0.911 202 Q HN 0.495 nan 8.270 nan 0.000 0.438 203 E N -0.178 120.073 120.200 0.084 0.000 2.158 203 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 203 E C 2.119 178.877 176.600 0.264 0.000 0.982 203 E CA 0.438 56.967 56.400 0.215 0.000 0.823 203 E CB 0.134 29.959 29.700 0.208 0.000 0.766 203 E HN 0.120 nan 8.360 nan 0.000 0.468 204 V N 1.496 121.529 119.914 0.197 0.000 2.453 204 V HA -0.206 3.914 4.120 -0.001 0.000 0.247 204 V C 2.211 178.447 176.094 0.237 0.000 1.048 204 V CA 1.477 63.924 62.300 0.245 0.000 1.049 204 V CB -0.314 31.699 31.823 0.318 0.000 0.672 204 V HN 0.175 nan 8.190 nan 0.000 0.457 205 K N -0.100 120.404 120.400 0.174 0.000 2.097 205 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 205 K C 2.386 179.074 176.600 0.146 0.000 1.049 205 K CA 1.545 57.918 56.287 0.144 0.000 0.933 205 K CB -0.223 32.342 32.500 0.107 0.000 0.717 205 K HN 0.283 nan 8.250 nan 0.000 0.442 206 R N 0.176 120.788 120.500 0.187 0.000 2.075 206 R HA -0.143 4.196 4.340 -0.001 0.000 0.232 206 R C 2.146 178.557 176.300 0.186 0.000 1.126 206 R CA 1.286 57.522 56.100 0.226 0.000 0.963 206 R CB -0.266 30.235 30.300 0.335 0.000 0.858 206 R HN 0.155 nan 8.270 nan 0.000 0.435 207 F N 1.152 121.002 119.950 -0.166 0.000 2.095 207 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 207 F C 1.680 177.428 175.800 -0.086 0.000 1.104 207 F CA 1.556 59.228 58.000 -0.546 0.000 1.232 207 F CB -0.274 38.346 39.000 -0.633 0.000 0.987 207 F HN -0.020 nan 8.300 nan 0.000 0.475 208 L N -0.617 120.616 121.223 0.017 0.000 1.994 208 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 208 L C 2.405 179.197 176.870 -0.129 0.000 1.071 208 L CA 1.967 56.774 54.840 -0.055 0.000 0.745 208 L CB -1.298 40.794 42.059 0.055 0.000 0.892 208 L HN 0.121 nan 8.230 nan 0.000 0.431 209 T N -1.047 113.465 114.554 -0.069 0.000 2.867 209 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 209 T C 1.407 176.023 174.700 -0.141 0.000 1.057 209 T CA 1.279 63.324 62.100 -0.093 0.000 1.136 209 T CB -0.193 68.700 68.868 0.042 0.000 0.874 209 T HN 0.285 nan 8.240 nan 0.000 0.466 210 D N 0.067 120.371 120.400 -0.160 0.000 2.097 210 D HA -0.045 4.595 4.640 -0.001 0.000 0.197 210 D C 1.650 177.673 176.300 -0.462 0.000 0.984 210 D CA 0.881 54.716 54.000 -0.275 0.000 0.826 210 D CB -0.271 40.392 40.800 -0.229 0.000 0.973 210 D HN 0.538 nan 8.370 nan 0.000 0.460 211 W N 0.836 121.872 121.300 -0.439 0.000 2.402 211 W HA 0.068 4.728 4.660 -0.001 0.000 0.286 211 W C 2.282 178.562 176.519 -0.398 0.000 1.221 211 W CA 0.082 57.128 57.345 -0.499 0.000 1.257 211 W CB -0.265 28.779 29.460 -0.692 0.000 1.120 211 W HN -0.068 nan 8.180 nan 0.000 0.551 212 I N 0.009 120.483 120.570 -0.159 0.000 2.179 212 I HA -0.302 3.867 4.170 -0.001 0.000 0.242 212 I C 2.492 178.506 176.117 -0.172 0.000 1.088 212 I CA 1.580 62.759 61.300 -0.201 0.000 1.357 212 I CB -0.554 37.235 38.000 -0.351 0.000 1.051 212 I HN 0.017 nan 8.210 nan 0.000 0.409 213 E N 0.892 120.986 120.200 -0.177 0.000 2.085 213 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 213 E C 1.485 178.012 176.600 -0.121 0.000 0.994 213 E CA 0.718 57.042 56.400 -0.126 0.000 0.801 213 E CB 0.198 29.825 29.700 -0.120 0.000 0.743 213 E HN 0.149 nan 8.360 nan 0.000 0.453 217 P HA 0.134 nan 4.420 nan 0.000 0.274 217 P C 1.348 178.630 177.300 -0.030 0.000 1.231 217 P CA -0.516 62.553 63.100 -0.053 0.000 0.790 217 P CB 1.508 33.137 31.700 -0.119 0.000 0.951 218 V N -0.557 119.325 119.914 -0.053 0.000 2.719 218 V HA 0.047 4.167 4.120 -0.001 0.000 0.252 218 V C 0.577 176.705 176.094 0.058 0.000 1.065 218 V CA 1.059 63.361 62.300 0.003 0.000 1.086 218 V CB -1.775 30.083 31.823 0.058 0.000 0.700 218 V HN 0.680 nan 8.190 nan 0.000 0.467 222 V N 0.828 120.794 119.914 0.086 0.000 2.891 222 V HA 0.695 4.814 4.120 -0.001 0.000 0.304 222 V C -0.541 175.525 176.094 -0.046 0.000 1.171 222 V CA -0.205 62.144 62.300 0.081 0.000 0.943 222 V CB 2.410 34.343 31.823 0.182 0.000 1.037 222 V HN 1.299 nan 8.190 nan 0.000 0.427 223 S N 6.677 122.400 115.700 0.038 0.000 2.525 223 S HA 0.784 5.254 4.470 -0.001 0.000 0.278 223 S C -0.645 173.997 174.600 0.069 0.000 1.234 223 S CA -0.391 57.851 58.200 0.071 0.000 1.058 223 S CB 0.945 64.294 63.200 0.249 0.000 0.983 223 S HN 0.563 nan 8.310 nan 0.000 0.495 224 L N 4.424 125.668 121.223 0.036 0.000 2.388 224 L HA 0.576 4.916 4.340 -0.001 0.000 0.264 224 L C -2.280 174.651 176.870 0.102 0.000 0.998 224 L CA -2.371 52.467 54.840 -0.002 0.000 0.817 224 L CB 2.473 44.340 42.059 -0.320 0.000 1.338 224 L HN 0.397 nan 8.230 nan 0.000 0.414 225 P HA 0.230 nan 4.420 nan 0.000 0.277 225 P C -2.457 174.924 177.300 0.134 0.000 1.271 225 P CA -1.528 61.651 63.100 0.132 0.000 0.795 225 P CB 0.423 32.200 31.700 0.128 0.000 1.101 226 P HA -0.097 nan 4.420 nan 0.000 0.220 226 P C 1.261 178.613 177.300 0.086 0.000 1.148 226 P CA 1.866 65.001 63.100 0.059 0.000 0.803 226 P CB -0.699 30.995 31.700 -0.010 0.000 0.782 227 T N -4.764 109.846 114.554 0.092 0.000 3.194 227 T HA 0.030 4.380 4.350 -0.001 0.000 0.251 227 T C 0.354 175.120 174.700 0.111 0.000 1.132 227 T CA -0.473 61.672 62.100 0.076 0.000 1.028 227 T CB -1.279 67.621 68.868 0.053 0.000 0.976 227 T HN -0.124 nan 8.240 nan 0.000 0.535 228 F N 3.403 123.371 119.950 0.030 0.000 2.612 228 F HA 0.369 4.896 4.527 -0.001 0.000 0.389 228 F C -0.059 175.768 175.800 0.045 0.000 1.055 228 F CA -0.255 57.772 58.000 0.045 0.000 1.232 228 F CB 0.152 39.182 39.000 0.051 0.000 1.044 228 F HN 0.049 nan 8.300 nan 0.000 0.560 229 S N 6.536 121.755 115.700 -0.802 0.000 2.549 229 S HA 0.709 5.179 4.470 -0.001 0.000 0.280 229 S C -1.661 172.471 174.600 -0.780 0.000 1.109 229 S CA -0.574 57.233 58.200 -0.656 0.000 0.905 229 S CB 1.860 64.873 63.200 -0.311 0.000 1.081 229 S HN 0.577 nan 8.310 nan 0.000 0.477 230 F N 2.557 122.121 119.950 -0.643 0.000 2.604 230 F HA 0.539 5.066 4.527 -0.001 0.000 0.316 230 F C -2.904 172.635 175.800 -0.435 0.000 1.136 230 F CA -1.557 56.183 58.000 -0.433 0.000 0.989 230 F CB 1.456 40.293 39.000 -0.272 0.000 1.258 230 F HN 0.347 nan 8.300 nan 0.000 0.451 231 P HA 0.265 nan 4.420 nan 0.000 0.271 231 P C -1.625 175.250 177.300 -0.708 0.000 1.233 231 P CA -0.020 62.260 63.100 -1.366 0.000 0.789 231 P CB 0.750 31.895 31.700 -0.925 0.000 0.951 232 E N 0.261 120.112 120.200 -0.582 0.000 2.347 232 E HA 0.107 4.456 4.350 -0.001 0.000 0.285 232 E C -0.988 175.460 176.600 -0.254 0.000 0.925 232 E CA -0.449 55.756 56.400 -0.325 0.000 0.779 232 E CB 1.078 30.630 29.700 -0.248 0.000 1.233 232 E HN 0.231 nan 8.360 nan 0.000 0.414 233 E N 2.297 122.381 120.200 -0.193 0.000 1.852 233 E HA 0.151 4.501 4.350 -0.001 0.000 0.276 233 E C -0.836 175.678 176.600 -0.143 0.000 1.163 233 E CA 0.088 56.393 56.400 -0.158 0.000 1.117 233 E CB 0.247 29.878 29.700 -0.115 0.000 1.124 233 E HN 0.453 nan 8.360 nan 0.000 0.458 234 S N 0.524 116.122 115.700 -0.170 0.000 2.627 234 S HA 0.374 4.844 4.470 -0.001 0.000 0.283 234 S C 0.897 175.354 174.600 -0.238 0.000 1.127 234 S CA -0.884 57.227 58.200 -0.148 0.000 0.863 234 S CB 1.319 64.463 63.200 -0.094 0.000 1.121 234 S HN 0.060 nan 8.310 nan 0.000 0.479 235 N N 1.203 119.762 118.700 -0.235 0.000 2.094 235 N HA -0.169 4.570 4.740 -0.001 0.000 0.191 235 N C 1.735 177.016 175.510 -0.380 0.000 1.023 235 N CA 1.707 54.516 53.050 -0.402 0.000 0.857 235 N CB -0.627 37.719 38.487 -0.235 0.000 1.013 235 N HN 0.742 nan 8.380 nan 0.000 0.426 236 R N 0.375 120.780 120.500 -0.157 0.000 2.073 236 R HA -0.070 4.270 4.340 -0.001 0.000 0.234 236 R C 2.266 178.566 176.300 0.000 0.000 1.134 236 R CA 1.686 57.765 56.100 -0.035 0.000 0.952 236 R CB -0.630 29.732 30.300 0.102 0.000 0.850 236 R HN 0.225 nan 8.270 nan 0.000 0.433 237 G N 0.402 109.189 108.800 -0.022 0.000 2.418 237 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 237 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 237 G C 1.426 176.309 174.900 -0.029 0.000 1.158 237 G CA 0.651 45.766 45.100 0.024 0.000 0.771 237 G HN 0.307 nan 8.290 nan 0.000 0.545 238 R N -0.290 120.052 120.500 -0.264 0.000 2.092 238 R HA 0.116 4.455 4.340 -0.001 0.000 0.231 238 R C 2.601 178.733 176.300 -0.281 0.000 1.119 238 R CA 0.850 56.720 56.100 -0.383 0.000 0.970 238 R CB -0.322 29.418 30.300 -0.933 0.000 0.864 238 R HN 0.386 nan 8.270 nan 0.000 0.440 239 I N 0.644 120.979 120.570 -0.392 0.000 2.202 239 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 239 I C 2.269 178.386 176.117 -0.001 0.000 1.091 239 I CA 1.343 62.547 61.300 -0.160 0.000 1.368 239 I CB -0.247 37.620 38.000 -0.222 0.000 1.058 239 I HN 0.106 nan 8.210 nan 0.000 0.410 240 I N 0.367 120.940 120.570 0.005 0.000 2.127 240 I HA -0.350 3.820 4.170 -0.001 0.000 0.241 240 I C 2.840 178.967 176.117 0.016 0.000 1.075 240 I CA 1.515 62.795 61.300 -0.033 0.000 1.334 240 I CB -0.452 37.584 38.000 0.059 0.000 1.040 240 I HN 0.210 nan 8.210 nan 0.000 0.405 241 R N 0.757 121.383 120.500 0.211 0.000 2.070 241 R HA -0.188 4.152 4.340 -0.001 0.000 0.233 241 R C 1.609 178.033 176.300 0.207 0.000 1.137 241 R CA 2.127 58.393 56.100 0.277 0.000 0.945 241 R CB -0.077 30.414 30.300 0.319 0.000 0.845 241 R HN 0.330 nan 8.270 nan 0.000 0.430 242 D N -1.327 119.210 120.400 0.229 0.000 2.327 242 D HA 0.030 4.670 4.640 -0.001 0.000 0.205 242 D C 1.368 177.788 176.300 0.200 0.000 0.989 242 D CA 0.509 54.662 54.000 0.256 0.000 0.873 242 D CB 0.426 41.474 40.800 0.414 0.000 0.955 242 D HN 0.306 nan 8.370 nan 0.000 0.515 243 C N -0.517 118.889 119.300 0.177 0.000 2.403 243 C HA 0.271 4.731 4.460 -0.001 0.000 0.380 243 C C 2.488 177.505 174.990 0.044 0.000 1.490 243 C CA -0.390 58.709 59.018 0.136 0.000 2.457 243 C CB -0.530 27.334 27.740 0.206 0.000 2.341 243 C HN 0.189 nan 8.230 nan 0.000 0.626 244 L N 0.944 122.146 121.223 -0.035 0.000 2.044 244 L HA -0.002 4.337 4.340 -0.001 0.000 0.205 244 L C 2.323 179.063 176.870 -0.217 0.000 1.075 244 L CA 1.617 56.356 54.840 -0.168 0.000 0.747 244 L CB -0.337 41.511 42.059 -0.352 0.000 0.903 244 L HN 0.339 nan 8.230 nan 0.000 0.435 245 L N -0.352 120.734 121.223 -0.228 0.000 2.056 245 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 245 L C -0.313 176.517 176.870 -0.066 0.000 1.078 245 L CA 1.075 55.783 54.840 -0.220 0.000 0.749 245 L CB -1.745 40.115 42.059 -0.332 0.000 0.901 245 L HN 0.261 nan 8.230 nan 0.000 0.433 246 P HA -0.121 nan 4.420 nan 0.000 0.216 246 P C 1.945 179.269 177.300 0.040 0.000 1.153 246 P CA 1.102 64.231 63.100 0.048 0.000 0.848 246 P CB 0.095 31.838 31.700 0.073 0.000 0.787 247 V N 0.211 120.154 119.914 0.047 0.000 2.358 247 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 247 V C 2.484 178.660 176.094 0.137 0.000 1.047 247 V CA 2.198 64.570 62.300 0.120 0.000 1.035 247 V CB -1.733 30.150 31.823 0.100 0.000 0.658 247 V HN 0.088 nan 8.190 nan 0.000 0.452 248 A N -0.661 122.164 122.820 0.008 0.000 1.940 248 A HA -0.282 4.038 4.320 -0.001 0.000 0.219 248 A C 2.299 179.875 177.584 -0.014 0.000 1.176 248 A CA 2.080 54.102 52.037 -0.026 0.000 0.631 248 A CB -0.481 18.436 19.000 -0.139 0.000 0.814 248 A HN 0.610 nan 8.150 nan 0.000 0.446 249 E N -0.308 119.879 120.200 -0.020 0.000 2.047 249 E HA -0.208 4.142 4.350 -0.001 0.000 0.191 249 E C 2.118 178.703 176.600 -0.024 0.000 0.987 249 E CA 1.275 57.665 56.400 -0.017 0.000 0.799 249 E CB -0.148 29.561 29.700 0.016 0.000 0.752 249 E HN 0.602 nan 8.360 nan 0.000 0.449 250 K N -0.247 120.133 120.400 -0.032 0.000 2.032 250 K HA -0.203 4.117 4.320 -0.001 0.000 0.209 250 K C 1.567 178.038 176.600 -0.215 0.000 1.048 250 K CA 1.845 58.049 56.287 -0.138 0.000 0.927 250 K CB -0.141 32.234 32.500 -0.208 0.000 0.712 250 K HN 0.255 nan 8.250 nan 0.000 0.441 251 H N -0.649 118.400 119.070 -0.034 0.000 2.539 251 H HA 0.099 4.654 4.556 -0.001 0.000 0.269 251 H C 0.039 175.337 175.328 -0.049 0.000 0.980 251 H CA 0.337 56.363 56.048 -0.036 0.000 1.152 251 H CB 0.245 29.987 29.762 -0.034 0.000 1.407 251 H HN 0.300 nan 8.280 nan 0.000 0.564 252 N N 0.771 119.483 118.700 0.019 0.000 2.725 252 N HA -0.182 4.558 4.740 -0.001 0.000 0.251 252 N C -1.254 174.225 175.510 -0.051 0.000 1.031 252 N CA 0.316 53.342 53.050 -0.039 0.000 0.720 252 N CB -1.409 37.047 38.487 -0.051 0.000 0.930 252 N HN 0.415 nan 8.380 nan 0.000 0.543 253 I N 0.457 121.009 120.570 -0.030 0.000 2.354 253 I HA 0.390 4.560 4.170 -0.001 0.000 0.292 253 I C -1.865 174.211 176.117 -0.069 0.000 0.989 253 I CA -2.096 59.184 61.300 -0.033 0.000 1.188 253 I CB 1.605 39.606 38.000 0.001 0.000 1.342 253 I HN -0.021 nan 8.210 nan 0.000 0.457 254 P HA 0.040 nan 4.420 nan 0.000 0.272 254 P C -0.883 176.452 177.300 0.059 0.000 1.230 254 P CA -0.139 62.917 63.100 -0.073 0.000 0.788 254 P CB 0.437 32.126 31.700 -0.018 0.000 0.949 255 F N 2.004 121.812 119.950 -0.236 0.000 2.388 255 F HA 0.634 5.160 4.527 -0.001 0.000 0.358 255 F C -0.216 175.538 175.800 -0.077 0.000 1.122 255 F CA -1.451 56.449 58.000 -0.167 0.000 1.056 255 F CB 0.157 38.973 39.000 -0.307 0.000 1.155 255 F HN 0.363 nan 8.300 nan 0.000 0.461 260 G N 3.437 112.355 108.800 0.197 0.000 2.227 260 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.168 260 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.168 260 G C -0.375 174.525 174.900 0.000 0.000 1.006 260 G CA -0.009 45.140 45.100 0.082 0.000 0.684 260 G HN 0.615 nan 8.290 nan 0.000 0.489 261 V N 1.471 121.448 119.914 0.105 0.000 2.488 261 V HA 0.618 4.738 4.120 -0.001 0.000 0.277 261 V C 0.545 176.674 176.094 0.059 0.000 1.046 261 V CA -0.025 62.300 62.300 0.042 0.000 0.986 261 V CB 1.253 33.237 31.823 0.269 0.000 0.989 261 V HN 0.311 nan 8.190 nan 0.000 0.475 262 K N 6.793 127.193 120.400 0.000 0.000 2.292 262 K HA 0.359 4.679 4.320 -0.001 0.000 0.270 262 K C -0.290 176.387 176.600 0.128 0.000 1.062 262 K CA -0.677 55.647 56.287 0.062 0.000 0.916 262 K CB 0.413 32.938 32.500 0.042 0.000 1.166 262 K HN 0.529 nan 8.250 nan 0.000 0.458 263 K N 3.493 123.976 120.400 0.139 0.000 2.368 263 K HA 0.099 4.418 4.320 -0.001 0.000 0.282 263 K C -0.102 176.580 176.600 0.138 0.000 1.035 263 K CA -0.108 56.272 56.287 0.156 0.000 0.973 263 K CB 0.776 33.362 32.500 0.144 0.000 0.957 263 K HN 0.579 nan 8.250 nan 0.000 0.474 264 R N 0.445 121.034 120.500 0.148 0.000 3.267 264 R HA -0.129 4.211 4.340 -0.001 0.000 0.254 264 R C 1.014 177.384 176.300 0.117 0.000 0.993 264 R CA 0.835 57.013 56.100 0.130 0.000 0.670 264 R CB -2.912 27.451 30.300 0.105 0.000 1.125 264 R HN 0.665 nan 8.270 nan 0.000 0.434 265 V N -2.928 117.060 119.914 0.124 0.000 2.667 265 V HA -0.054 4.066 4.120 -0.001 0.000 0.252 265 V C 1.107 177.244 176.094 0.071 0.000 1.065 265 V CA 1.817 64.160 62.300 0.072 0.000 1.083 265 V CB -0.252 31.591 31.823 0.034 0.000 0.692 265 V HN 0.547 nan 8.190 nan 0.000 0.468 266 H N 0.696 119.773 119.070 0.012 0.000 2.530 266 H HA 0.405 4.960 4.556 -0.001 0.000 0.246 266 H C -2.086 173.278 175.328 0.060 0.000 1.346 266 H CA -2.149 53.908 56.048 0.016 0.000 1.424 266 H CB 1.775 31.533 29.762 -0.006 0.000 1.445 266 H HN 0.177 nan 8.280 nan 0.000 0.511 267 P HA -0.209 nan 4.420 nan 0.000 0.216 267 P C 1.381 178.777 177.300 0.160 0.000 1.150 267 P CA 1.659 64.858 63.100 0.163 0.000 0.843 267 P CB 0.229 32.004 31.700 0.124 0.000 0.787 268 A N -0.733 122.224 122.820 0.228 0.000 2.019 268 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 268 A C 2.032 179.766 177.584 0.251 0.000 1.164 268 A CA 1.158 53.324 52.037 0.215 0.000 0.644 268 A CB -1.534 17.613 19.000 0.246 0.000 0.805 268 A HN 0.168 nan 8.150 nan 0.000 0.449 269 L N -1.103 120.142 121.223 0.036 0.000 2.610 269 L HA 0.116 4.456 4.340 -0.001 0.000 0.232 269 L C 1.837 178.900 176.870 0.322 0.000 1.149 269 L CA 0.241 55.161 54.840 0.134 0.000 0.872 269 L CB -1.080 40.900 42.059 -0.132 0.000 0.992 269 L HN 0.641 nan 8.230 nan 0.000 0.447 270 G N 0.891 109.793 108.800 0.171 0.000 2.611 270 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.301 270 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.301 270 G C 0.572 175.504 174.900 0.053 0.000 1.233 270 G CA 0.435 45.558 45.100 0.038 0.000 0.993 270 G HN 0.284 nan 8.290 nan 0.000 0.553 271 D N 1.016 121.415 120.400 -0.001 0.000 2.265 271 D HA 0.060 4.700 4.640 -0.001 0.000 0.208 271 D C 2.524 178.690 176.300 -0.223 0.000 0.977 271 D CA 1.679 55.578 54.000 -0.169 0.000 0.871 271 D CB -0.542 40.072 40.800 -0.308 0.000 0.925 271 D HN 0.826 nan 8.370 nan 0.000 0.485 272 A N 0.179 123.037 122.820 0.062 0.000 2.238 272 A HA 0.249 4.568 4.320 -0.001 0.000 0.208 272 A C 2.004 179.696 177.584 0.179 0.000 1.177 272 A CA 0.824 52.988 52.037 0.211 0.000 0.804 272 A CB -0.169 18.973 19.000 0.236 0.000 0.823 272 A HN 0.225 nan 8.150 nan 0.000 0.482 273 G N -0.776 108.115 108.800 0.152 0.000 3.088 273 G HA2 0.223 4.183 3.960 -0.001 0.000 0.217 273 G HA3 0.223 4.183 3.960 -0.001 0.000 0.217 273 G C -0.313 174.705 174.900 0.196 0.000 1.159 273 G CA -0.139 45.054 45.100 0.155 0.000 0.760 273 G HN 0.337 nan 8.290 nan 0.000 0.550 274 D N -0.255 120.303 120.400 0.263 0.000 2.253 274 D HA 0.543 5.183 4.640 -0.001 0.000 0.249 274 D C -0.800 175.651 176.300 0.252 0.000 1.049 274 D CA -0.330 53.835 54.000 0.275 0.000 0.929 274 D CB 2.026 43.065 40.800 0.397 0.000 1.176 274 D HN -0.030 nan 8.370 nan 0.000 0.437 275 F N 0.592 120.511 119.950 -0.051 0.000 2.782 275 F HA 0.652 5.179 4.527 -0.001 0.000 0.366 275 F C -1.114 174.552 175.800 -0.224 0.000 1.171 275 F CA -1.299 56.581 58.000 -0.201 0.000 1.064 275 F CB 1.162 40.071 39.000 -0.152 0.000 1.449 275 F HN 0.083 nan 8.300 nan 0.000 0.520 276 V N 0.842 120.012 119.914 -1.239 0.000 3.007 276 V HA 0.937 5.056 4.120 -0.001 0.000 0.311 276 V C -0.854 174.716 176.094 -0.873 0.000 1.120 276 V CA 0.064 61.855 62.300 -0.850 0.000 0.980 276 V CB 1.663 33.061 31.823 -0.709 0.000 1.033 276 V HN 1.122 nan 8.190 nan 0.000 0.429 277 G N 3.199 111.734 108.800 -0.442 0.000 2.690 277 G HA2 0.469 4.429 3.960 -0.001 0.000 0.293 277 G HA3 0.469 4.429 3.960 -0.001 0.000 0.293 277 G C -1.625 173.174 174.900 -0.168 0.000 1.399 277 G CA -0.876 44.042 45.100 -0.304 0.000 0.890 277 G HN 0.873 nan 8.290 nan 0.000 0.485 278 K N 0.187 120.513 120.400 -0.123 0.000 2.298 278 K HA 0.593 4.913 4.320 -0.001 0.000 0.280 278 K C 0.213 176.796 176.600 -0.028 0.000 1.032 278 K CA -0.223 56.025 56.287 -0.066 0.000 0.958 278 K CB 0.895 33.362 32.500 -0.055 0.000 0.978 278 K HN 0.617 nan 8.250 nan 0.000 0.472 279 A N 2.582 125.403 122.820 0.003 0.000 2.311 279 A HA 0.345 4.665 4.320 -0.001 0.000 0.334 279 A C -0.159 177.448 177.584 0.037 0.000 1.139 279 A CA -0.611 51.449 52.037 0.038 0.000 0.830 279 A CB 1.440 20.487 19.000 0.078 0.000 1.234 279 A HN 0.792 nan 8.150 nan 0.000 0.483 283 G N 1.305 110.141 108.800 0.060 0.000 2.402 283 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.216 283 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.216 283 G C 1.616 176.615 174.900 0.165 0.000 1.162 283 G CA 1.573 46.728 45.100 0.093 0.000 0.777 283 G HN 0.250 nan 8.290 nan 0.000 0.539 284 V N 0.786 120.773 119.914 0.122 0.000 2.295 284 V HA -0.181 3.938 4.120 -0.001 0.000 0.246 284 V C 2.556 178.558 176.094 -0.153 0.000 1.049 284 V CA 2.200 64.481 62.300 -0.032 0.000 1.024 284 V CB -0.517 31.286 31.823 -0.034 0.000 0.648 284 V HN 0.551 nan 8.190 nan 0.000 0.447 285 E N -0.328 119.834 120.200 -0.064 0.000 2.058 285 E HA -0.318 4.032 4.350 -0.001 0.000 0.194 285 E C 2.338 178.835 176.600 -0.172 0.000 0.997 285 E CA 1.641 57.972 56.400 -0.114 0.000 0.801 285 E CB -0.269 29.459 29.700 0.046 0.000 0.746 285 E HN 0.749 nan 8.360 nan 0.000 0.450 286 H N 0.838 119.865 119.070 -0.072 0.000 2.321 286 H HA -0.119 4.437 4.556 -0.001 0.000 0.300 286 H C 2.365 177.702 175.328 0.016 0.000 1.087 286 H CA 1.664 57.723 56.048 0.018 0.000 1.319 286 H CB -0.249 29.604 29.762 0.153 0.000 1.379 286 H HN 0.212 nan 8.280 nan 0.000 0.501 287 L N 0.295 121.578 121.223 0.100 0.000 2.012 287 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 287 L C 3.040 179.718 176.870 -0.319 0.000 1.073 287 L CA 1.105 55.892 54.840 -0.089 0.000 0.748 287 L CB -0.469 41.295 42.059 -0.493 0.000 0.891 287 L HN 0.229 nan 8.230 nan 0.000 0.431 288 L N -0.799 120.030 121.223 -0.657 0.000 2.017 288 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 288 L C 2.826 179.334 176.870 -0.604 0.000 1.073 288 L CA 1.372 55.762 54.840 -0.750 0.000 0.745 288 L CB -0.503 40.845 42.059 -1.184 0.000 0.894 288 L HN 0.254 nan 8.230 nan 0.000 0.432 289 R N 0.030 120.124 120.500 -0.677 0.000 2.062 289 R HA -0.121 4.218 4.340 -0.001 0.000 0.229 289 R C 1.932 178.132 176.300 -0.167 0.000 1.128 289 R CA 1.184 57.120 56.100 -0.274 0.000 0.960 289 R CB 0.096 30.309 30.300 -0.146 0.000 0.855 289 R HN 0.223 nan 8.270 nan 0.000 0.432 290 E N -0.384 119.657 120.200 -0.265 0.000 2.481 290 E HA -0.069 4.281 4.350 -0.001 0.000 0.195 290 E C -0.294 175.973 176.600 -0.555 0.000 1.047 290 E CA 0.574 56.739 56.400 -0.392 0.000 0.867 290 E CB 0.374 29.743 29.700 -0.551 0.000 0.858 290 E HN 0.445 nan 8.360 nan 0.000 0.513 291 Y N 0.491 120.808 120.300 0.029 0.000 2.470 291 Y HA 0.209 4.759 4.550 -0.001 0.000 0.352 291 Y C -1.616 174.379 175.900 0.158 0.000 0.967 291 Y CA -1.842 56.338 58.100 0.133 0.000 1.121 291 Y CB 1.221 39.831 38.460 0.251 0.000 1.149 291 Y HN -0.041 nan 8.280 nan 0.000 0.641 292 P HA -0.094 nan 4.420 nan 0.000 0.226 292 P C 0.207 177.601 177.300 0.157 0.000 1.153 292 P CA 1.254 64.451 63.100 0.162 0.000 0.777 292 P CB 0.540 32.304 31.700 0.106 0.000 0.794 293 N N -0.068 118.719 118.700 0.145 0.000 2.268 293 N HA 0.073 4.812 4.740 -0.001 0.000 0.204 293 N C -0.066 175.488 175.510 0.073 0.000 1.124 293 N CA 0.099 53.206 53.050 0.094 0.000 0.838 293 N CB -0.135 38.393 38.487 0.068 0.000 0.994 293 N HN 0.257 nan 8.380 nan 0.000 0.489 294 N N 0.302 119.077 118.700 0.125 0.000 2.417 294 N HA 0.275 5.014 4.740 -0.001 0.000 0.300 294 N C -0.624 174.842 175.510 -0.072 0.000 1.102 294 N CA -0.388 52.637 53.050 -0.041 0.000 0.886 294 N CB 1.747 40.172 38.487 -0.103 0.000 1.203 294 N HN -0.156 nan 8.380 nan 0.000 0.496 295 K N 1.315 121.547 120.400 -0.280 0.000 2.182 295 K HA 0.473 4.793 4.320 -0.001 0.000 0.262 295 K C -1.241 175.224 176.600 -0.224 0.000 0.957 295 K CA -0.444 55.746 56.287 -0.161 0.000 0.842 295 K CB 1.237 33.407 32.500 -0.549 0.000 1.099 295 K HN 0.343 nan 8.250 nan 0.000 0.438 296 F N 2.406 122.549 119.950 0.322 0.000 2.529 296 F HA 0.400 4.926 4.527 -0.001 0.000 0.320 296 F C -0.285 175.621 175.800 0.176 0.000 1.118 296 F CA -0.827 57.279 58.000 0.178 0.000 0.915 296 F CB 1.167 40.199 39.000 0.052 0.000 1.161 296 F HN 0.128 nan 8.300 nan 0.000 0.445 297 L N 4.202 125.539 121.223 0.189 0.000 2.282 297 L HA 0.775 5.115 4.340 -0.001 0.000 0.288 297 L C -0.911 176.019 176.870 0.100 0.000 1.033 297 L CA -0.782 54.113 54.840 0.091 0.000 0.807 297 L CB 1.617 43.598 42.059 -0.131 0.000 1.209 297 L HN 0.350 nan 8.230 nan 0.000 0.423 298 V N 2.236 122.178 119.914 0.046 0.000 2.760 298 V HA 0.617 4.736 4.120 -0.001 0.000 0.309 298 V C -0.222 175.525 176.094 -0.579 0.000 1.077 298 V CA -0.404 61.766 62.300 -0.217 0.000 0.910 298 V CB 2.219 33.944 31.823 -0.164 0.000 1.008 298 V HN 0.802 nan 8.190 nan 0.000 0.424 302 S N 0.323 115.994 115.700 -0.048 0.000 2.523 302 S HA 0.246 4.716 4.470 -0.001 0.000 0.275 302 S C 1.384 175.957 174.600 -0.044 0.000 1.281 302 S CA -0.083 58.068 58.200 -0.082 0.000 1.050 302 S CB 1.172 64.319 63.200 -0.088 0.000 0.937 302 S HN 0.323 nan 8.310 nan 0.000 0.492 303 R N 2.635 123.104 120.500 -0.053 0.000 2.139 303 R HA -0.124 4.216 4.340 -0.001 0.000 0.243 303 R C 0.940 177.227 176.300 -0.023 0.000 1.145 303 R CA 1.930 58.012 56.100 -0.030 0.000 0.976 303 R CB -0.119 30.159 30.300 -0.037 0.000 0.866 303 R HN 0.662 nan 8.270 nan 0.000 0.449 304 E N -0.518 119.661 120.200 -0.035 0.000 2.482 304 E HA -0.027 4.323 4.350 -0.001 0.000 0.196 304 E C 0.761 177.357 176.600 -0.007 0.000 1.047 304 E CA 0.628 57.013 56.400 -0.025 0.000 0.869 304 E CB 0.122 29.798 29.700 -0.040 0.000 0.836 304 E HN 0.459 nan 8.360 nan 0.000 0.520 305 N N -0.400 118.296 118.700 -0.007 0.000 2.373 305 N HA -0.037 4.702 4.740 -0.001 0.000 0.181 305 N C 1.272 176.786 175.510 0.006 0.000 1.082 305 N CA -0.022 53.030 53.050 0.003 0.000 0.885 305 N CB 0.348 38.835 38.487 -0.001 0.000 0.977 305 N HN 0.004 nan 8.380 nan 0.000 0.462 306 Q N 0.184 119.989 119.800 0.010 0.000 2.079 306 Q HA -0.166 4.173 4.340 -0.001 0.000 0.200 306 Q C 1.766 177.764 176.000 -0.004 0.000 0.974 306 Q CA 1.257 57.057 55.803 -0.005 0.000 0.840 306 Q CB -0.584 28.152 28.738 -0.004 0.000 0.898 306 Q HN 0.594 nan 8.270 nan 0.000 0.430 307 H N 1.741 120.779 119.070 -0.054 0.000 2.357 307 H HA -0.099 4.457 4.556 -0.001 0.000 0.301 307 H C 1.759 177.056 175.328 -0.052 0.000 1.082 307 H CA 1.761 57.774 56.048 -0.059 0.000 1.342 307 H CB 0.378 30.111 29.762 -0.050 0.000 1.389 307 H HN 0.482 nan 8.280 nan 0.000 0.511 308 E N 0.511 120.732 120.200 0.036 0.000 2.153 308 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 308 E C 2.387 178.942 176.600 -0.074 0.000 0.988 308 E CA 0.896 57.287 56.400 -0.015 0.000 0.811 308 E CB -0.451 29.282 29.700 0.053 0.000 0.746 308 E HN 0.337 nan 8.360 nan 0.000 0.466 309 L N 1.500 122.680 121.223 -0.072 0.000 2.093 309 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 309 L C 2.306 179.105 176.870 -0.119 0.000 1.085 309 L CA 1.212 56.005 54.840 -0.079 0.000 0.755 309 L CB -0.220 41.792 42.059 -0.079 0.000 0.904 309 L HN 0.026 nan 8.230 nan 0.000 0.435 310 V N -1.193 118.610 119.914 -0.185 0.000 2.295 310 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 310 V C 2.499 178.462 176.094 -0.219 0.000 1.049 310 V CA 1.697 63.858 62.300 -0.232 0.000 1.024 310 V CB -0.695 30.945 31.823 -0.304 0.000 0.648 310 V HN 0.343 nan 8.190 nan 0.000 0.447 311 V N -0.347 119.406 119.914 -0.269 0.000 2.343 311 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 311 V C 2.393 178.430 176.094 -0.095 0.000 1.051 311 V CA 1.903 64.087 62.300 -0.195 0.000 1.036 311 V CB -0.643 31.070 31.823 -0.184 0.000 0.654 311 V HN 0.475 nan 8.190 nan 0.000 0.451 312 L N 0.882 122.076 121.223 -0.048 0.000 2.079 312 L HA -0.109 4.231 4.340 -0.001 0.000 0.210 312 L C 2.448 179.367 176.870 0.081 0.000 1.081 312 L CA 2.286 57.159 54.840 0.054 0.000 0.752 312 L CB -0.969 41.132 42.059 0.069 0.000 0.896 312 L HN 0.253 nan 8.230 nan 0.000 0.433 313 A N -0.753 122.072 122.820 0.008 0.000 1.969 313 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 313 A C 2.364 179.940 177.584 -0.013 0.000 1.169 313 A CA 1.445 53.490 52.037 0.014 0.000 0.635 313 A CB -0.489 18.491 19.000 -0.033 0.000 0.810 313 A HN 0.484 nan 8.150 nan 0.000 0.445 314 R N -0.274 120.189 120.500 -0.062 0.000 2.120 314 R HA -0.101 4.239 4.340 -0.001 0.000 0.234 314 R C 1.743 177.967 176.300 -0.127 0.000 1.123 314 R CA 1.346 57.396 56.100 -0.083 0.000 0.975 314 R CB -0.146 30.095 30.300 -0.099 0.000 0.866 314 R HN 0.328 nan 8.270 nan 0.000 0.446 315 K N -0.108 120.183 120.400 -0.183 0.000 2.167 315 K HA 0.016 4.336 4.320 -0.001 0.000 0.203 315 K C 0.136 176.310 176.600 -0.711 0.000 1.052 315 K CA 0.895 56.891 56.287 -0.485 0.000 0.956 315 K CB 0.234 32.345 32.500 -0.649 0.000 0.735 315 K HN 0.051 nan 8.250 nan 0.000 0.451 316 F N 0.769 120.722 119.950 0.005 0.000 2.553 316 F HA 0.130 4.657 4.527 -0.001 0.000 0.335 316 F C 1.109 176.946 175.800 0.062 0.000 1.148 316 F CA -0.818 57.202 58.000 0.033 0.000 0.963 316 F CB 1.678 40.694 39.000 0.027 0.000 1.217 316 F HN -0.138 nan 8.300 nan 0.000 0.441 317 S N 0.203 116.035 115.700 0.220 0.000 2.507 317 S HA -0.179 4.290 4.470 -0.001 0.000 0.235 317 S C 1.321 176.101 174.600 0.300 0.000 0.988 317 S CA 1.045 59.366 58.200 0.202 0.000 0.944 317 S CB -0.442 62.849 63.200 0.152 0.000 0.762 317 S HN 0.708 nan 8.310 nan 0.000 0.526 318 N N 1.002 119.912 118.700 0.350 0.000 2.383 318 N HA 0.151 4.891 4.740 -0.001 0.000 0.192 318 N C 0.154 175.981 175.510 0.528 0.000 1.141 318 N CA -0.182 53.130 53.050 0.436 0.000 0.851 318 N CB -0.347 38.360 38.487 0.367 0.000 0.976 318 N HN 0.452 nan 8.380 nan 0.000 0.465 322 F N 2.826 122.744 119.950 -0.053 0.000 2.581 322 F HA 0.968 5.494 4.527 -0.001 0.000 0.311 322 F C 0.074 175.926 175.800 0.088 0.000 1.113 322 F CA -0.032 57.963 58.000 -0.007 0.000 0.935 322 F CB 1.519 40.442 39.000 -0.127 0.000 1.232 322 F HN 1.298 nan 8.300 nan 0.000 0.445 323 G N 1.067 110.053 108.800 0.309 0.000 2.758 323 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.686 323 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.686 323 G C -1.360 173.648 174.900 0.180 0.000 1.389 323 G CA -0.701 44.650 45.100 0.418 0.000 0.845 323 G HN 1.280 nan 8.290 nan 0.000 0.572 324 C N 0.850 120.224 119.300 0.123 0.000 2.357 324 C HA 0.438 4.897 4.460 -0.001 0.000 0.300 324 C C 0.200 175.292 174.990 0.169 0.000 1.074 324 C CA -0.701 58.385 59.018 0.113 0.000 1.566 324 C CB -0.625 27.155 27.740 0.066 0.000 1.791 324 C HN 0.667 nan 8.230 nan 0.000 0.415 325 W N 4.825 126.168 121.300 0.071 0.000 2.419 325 W HA 0.432 5.091 4.660 -0.001 0.000 0.312 325 W C 0.610 177.269 176.519 0.233 0.000 1.323 325 W CA 0.118 57.571 57.345 0.181 0.000 1.293 325 W CB 0.024 29.604 29.460 0.200 0.000 1.324 325 W HN 0.854 nan 8.180 nan 0.000 0.512 326 W N 4.191 125.464 121.300 -0.045 0.000 2.127 326 W HA -0.386 4.274 4.660 -0.001 0.000 0.290 326 W C 0.004 176.284 176.519 -0.399 0.000 1.868 326 W CA 1.072 58.185 57.345 -0.387 0.000 2.076 326 W CB -2.247 26.559 29.460 -1.089 0.000 0.943 326 W HN 0.249 nan 8.180 nan 0.000 0.447 330 N N 0.539 119.321 118.700 0.137 0.000 2.260 330 N HA 0.357 5.096 4.740 -0.001 0.000 0.293 330 N C -2.104 173.465 175.510 0.098 0.000 1.058 330 N CA -1.088 52.041 53.050 0.132 0.000 0.824 330 N CB 2.556 41.109 38.487 0.111 0.000 1.551 330 N HN -0.068 nan 8.380 nan 0.000 0.475 331 P HA -0.241 nan 4.420 nan 0.000 0.219 331 P C 1.199 178.531 177.300 0.054 0.000 1.158 331 P CA 1.621 64.763 63.100 0.069 0.000 0.895 331 P CB 0.534 32.261 31.700 0.044 0.000 0.792 332 E N -0.545 119.681 120.200 0.043 0.000 2.118 332 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 332 E C 1.783 178.402 176.600 0.032 0.000 0.992 332 E CA 1.352 57.771 56.400 0.031 0.000 0.804 332 E CB -0.973 28.739 29.700 0.021 0.000 0.741 332 E HN 0.214 nan 8.360 nan 0.000 0.458 333 I N -0.320 120.273 120.570 0.040 0.000 2.480 333 I HA -0.099 4.071 4.170 -0.001 0.000 0.251 333 I C 2.144 178.288 176.117 0.045 0.000 1.124 333 I CA 0.425 61.747 61.300 0.037 0.000 1.444 333 I CB -0.146 37.878 38.000 0.040 0.000 1.098 333 I HN 0.079 nan 8.210 nan 0.000 0.428 334 I N 1.176 121.782 120.570 0.060 0.000 2.194 334 I HA -0.345 3.824 4.170 -0.001 0.000 0.246 334 I C 2.362 178.518 176.117 0.065 0.000 1.093 334 I CA 1.705 63.046 61.300 0.069 0.000 1.355 334 I CB -0.580 37.469 38.000 0.083 0.000 1.046 334 I HN 0.337 nan 8.210 nan 0.000 0.413 335 N N 0.973 119.708 118.700 0.058 0.000 2.058 335 N HA -0.185 4.554 4.740 -0.001 0.000 0.191 335 N C 0.986 176.518 175.510 0.036 0.000 1.037 335 N CA 1.132 54.213 53.050 0.052 0.000 0.848 335 N CB -0.185 38.329 38.487 0.045 0.000 1.021 335 N HN 0.517 nan 8.380 nan 0.000 0.422 346 G N 2.071 110.902 108.800 0.052 0.000 2.629 346 G HA2 -0.457 3.503 3.960 -0.001 0.000 0.313 346 G HA3 -0.457 3.503 3.960 -0.001 0.000 0.313 346 G C 0.730 175.735 174.900 0.174 0.000 1.217 346 G CA 1.314 46.455 45.100 0.068 0.000 0.994 346 G HN 0.446 nan 8.290 nan 0.000 0.549 347 T N -1.974 112.638 114.554 0.098 0.000 3.145 347 T HA 0.490 4.840 4.350 -0.001 0.000 0.255 347 T C 1.360 176.066 174.700 0.011 0.000 1.039 347 T CA 1.139 63.255 62.100 0.026 0.000 0.928 347 T CB 0.048 68.903 68.868 -0.022 0.000 1.029 347 T HN 1.624 nan 8.240 nan 0.000 0.554 348 S N 1.649 117.439 115.700 0.150 0.000 3.324 348 S HA 0.542 5.012 4.470 -0.001 0.000 0.229 348 S C -0.169 174.551 174.600 0.200 0.000 1.417 348 S CA -1.073 57.195 58.200 0.113 0.000 1.211 348 S CB -1.519 61.734 63.200 0.087 0.000 1.157 348 S HN 0.653 nan 8.310 nan 0.000 0.491 349 F N -2.040 117.877 119.950 -0.054 0.000 2.779 349 F HA 0.690 5.217 4.527 -0.001 0.000 0.316 349 F C -1.751 174.018 175.800 -0.053 0.000 1.164 349 F CA -1.936 56.024 58.000 -0.066 0.000 0.924 349 F CB 0.685 39.648 39.000 -0.063 0.000 1.348 349 F HN -0.034 nan 8.300 nan 0.000 0.467 350 I N 2.716 123.278 120.570 -0.013 0.000 2.359 350 I HA 0.325 4.495 4.170 -0.001 0.000 0.284 350 I C -1.802 174.350 176.117 0.059 0.000 1.018 350 I CA -1.892 59.356 61.300 -0.086 0.000 1.173 350 I CB 1.765 39.797 38.000 0.053 0.000 1.326 350 I HN 0.424 nan 8.210 nan 0.000 0.462 351 P HA -0.106 nan 4.420 nan 0.000 0.219 351 P C 0.198 177.601 177.300 0.171 0.000 1.150 351 P CA 1.175 64.354 63.100 0.132 0.000 0.814 351 P CB 0.365 32.030 31.700 -0.058 0.000 0.787 352 Q N -0.989 118.912 119.800 0.167 0.000 2.435 352 Q HA 0.352 4.691 4.340 -0.001 0.000 0.282 352 Q C -1.205 174.991 176.000 0.326 0.000 1.020 352 Q CA -0.741 55.165 55.803 0.172 0.000 0.820 352 Q CB 1.196 29.962 28.738 0.046 0.000 1.436 352 Q HN 0.237 nan 8.270 nan 0.000 0.395 353 H N -0.784 118.346 119.070 0.100 0.000 2.977 353 H HA 0.564 5.120 4.556 -0.001 0.000 0.350 353 H C -0.541 174.724 175.328 -0.104 0.000 1.238 353 H CA -0.183 55.946 56.048 0.135 0.000 1.124 353 H CB 1.374 31.272 29.762 0.226 0.000 1.866 353 H HN 0.649 nan 8.280 nan 0.000 0.550 354 S N -0.901 114.752 115.700 -0.079 0.000 2.475 354 S HA -0.035 4.434 4.470 -0.001 0.000 0.224 354 S C 0.348 174.911 174.600 -0.062 0.000 1.042 354 S CA 0.584 58.612 58.200 -0.287 0.000 0.935 354 S CB -0.215 62.822 63.200 -0.273 0.000 0.801 354 S HN 0.714 nan 8.310 nan 0.000 0.509 355 D N 1.729 122.271 120.400 0.236 0.000 2.882 355 D HA -0.146 4.493 4.640 -0.001 0.000 0.229 355 D C 0.219 176.615 176.300 0.159 0.000 1.167 355 D CA 0.932 55.133 54.000 0.335 0.000 0.759 355 D CB -1.408 39.677 40.800 0.475 0.000 1.088 355 D HN 0.758 nan 8.370 nan 0.000 0.425 356 A N 0.019 122.840 122.820 0.001 0.000 2.546 356 A HA 0.152 4.472 4.320 -0.001 0.000 0.243 356 A C 1.419 178.988 177.584 -0.027 0.000 1.063 356 A CA 0.479 52.451 52.037 -0.108 0.000 0.757 356 A CB 0.438 19.365 19.000 -0.122 0.000 0.991 356 A HN 0.317 nan 8.150 nan 0.000 0.503 357 R N 1.404 121.850 120.500 -0.090 0.000 2.225 357 R HA 0.182 4.521 4.340 -0.001 0.000 0.194 357 R C -0.484 175.815 176.300 -0.002 0.000 0.957 357 R CA 0.361 56.470 56.100 0.015 0.000 1.042 357 R CB 0.504 30.853 30.300 0.083 0.000 1.004 357 R HN 0.538 nan 8.270 nan 0.000 0.509 358 V N 1.684 121.528 119.914 -0.117 0.000 2.495 358 V HA 0.039 4.159 4.120 -0.001 0.000 0.298 358 V C 0.910 177.000 176.094 -0.007 0.000 1.031 358 V CA -0.427 61.851 62.300 -0.036 0.000 0.871 358 V CB 1.882 33.647 31.823 -0.097 0.000 0.988 358 V HN 0.071 nan 8.190 nan 0.000 0.432 359 L N 4.424 125.710 121.223 0.106 0.000 2.034 359 L HA -0.191 4.148 4.340 -0.001 0.000 0.217 359 L C 2.135 179.043 176.870 0.063 0.000 1.077 359 L CA 2.234 57.139 54.840 0.107 0.000 0.769 359 L CB -0.454 41.708 42.059 0.171 0.000 0.890 359 L HN 0.811 nan 8.230 nan 0.000 0.435 360 E N -0.707 119.548 120.200 0.091 0.000 2.268 360 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 360 E C 2.142 178.737 176.600 -0.009 0.000 0.995 360 E CA 0.900 57.348 56.400 0.079 0.000 0.836 360 E CB -0.230 29.556 29.700 0.144 0.000 0.763 360 E HN 0.649 nan 8.360 nan 0.000 0.491 361 Q N 0.058 119.803 119.800 -0.091 0.000 2.234 361 Q HA -0.150 4.190 4.340 -0.001 0.000 0.206 361 Q C 1.979 177.750 176.000 -0.383 0.000 0.980 361 Q CA 0.814 56.451 55.803 -0.278 0.000 0.869 361 Q CB -0.223 28.255 28.738 -0.435 0.000 0.912 361 Q HN 0.361 nan 8.270 nan 0.000 0.436 362 L N 0.238 121.362 121.223 -0.165 0.000 2.081 362 L HA -0.266 4.074 4.340 -0.001 0.000 0.212 362 L C 2.245 179.102 176.870 -0.022 0.000 1.080 362 L CA 1.193 56.027 54.840 -0.010 0.000 0.754 362 L CB -0.545 41.569 42.059 0.092 0.000 0.893 362 L HN 0.288 nan 8.230 nan 0.000 0.433 363 I N -0.877 119.620 120.570 -0.121 0.000 2.099 363 I HA -0.357 3.813 4.170 -0.001 0.000 0.239 363 I C 2.642 178.548 176.117 -0.352 0.000 1.066 363 I CA 1.947 63.080 61.300 -0.279 0.000 1.324 363 I CB -0.518 37.336 38.000 -0.244 0.000 1.037 363 I HN 0.289 nan 8.210 nan 0.000 0.401 364 Y N 1.266 121.374 120.300 -0.321 0.000 2.263 364 Y HA -0.031 4.518 4.550 -0.001 0.000 0.292 364 Y C 2.234 177.850 175.900 -0.473 0.000 1.130 364 Y CA 0.786 58.605 58.100 -0.468 0.000 1.179 364 Y CB -0.636 37.492 38.460 -0.553 0.000 0.998 364 Y HN -0.110 nan 8.280 nan 0.000 0.532 365 K N 0.346 120.180 120.400 -0.944 0.000 2.026 365 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 365 K C 1.784 178.071 176.600 -0.522 0.000 1.048 365 K CA 2.001 57.793 56.287 -0.826 0.000 0.929 365 K CB -0.995 30.942 32.500 -0.938 0.000 0.713 365 K HN 0.544 nan 8.250 nan 0.000 0.439 366 W N 0.608 121.853 121.300 -0.092 0.000 2.418 366 W HA -0.043 4.616 4.660 -0.001 0.000 0.292 366 W C 2.315 178.958 176.519 0.206 0.000 1.213 366 W CA 0.715 58.102 57.345 0.070 0.000 1.283 366 W CB -0.502 28.989 29.460 0.052 0.000 1.119 366 W HN 0.331 nan 8.180 nan 0.000 0.542 367 H N -1.678 117.520 119.070 0.215 0.000 2.321 367 H HA -0.161 4.394 4.556 -0.001 0.000 0.300 367 H C 1.918 177.422 175.328 0.294 0.000 1.087 367 H CA 1.690 57.873 56.048 0.224 0.000 1.319 367 H CB -0.403 29.486 29.762 0.211 0.000 1.379 367 H HN 0.328 nan 8.280 nan 0.000 0.501 368 H N -0.333 118.899 119.070 0.271 0.000 2.353 368 H HA -0.084 4.471 4.556 -0.001 0.000 0.300 368 H C 2.445 177.865 175.328 0.154 0.000 1.090 368 H CA 0.861 57.027 56.048 0.197 0.000 1.327 368 H CB 0.259 30.151 29.762 0.216 0.000 1.383 368 H HN 0.189 nan 8.280 nan 0.000 0.508 369 S N 0.362 116.216 115.700 0.258 0.000 2.371 369 S HA -0.075 4.394 4.470 -0.001 0.000 0.224 369 S C 1.925 176.702 174.600 0.295 0.000 1.029 369 S CA 0.747 59.069 58.200 0.205 0.000 0.978 369 S CB 0.055 63.294 63.200 0.065 0.000 0.833 369 S HN 0.334 nan 8.310 nan 0.000 0.466 370 K N 1.468 122.076 120.400 0.347 0.000 2.063 370 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 370 K C 2.571 179.303 176.600 0.220 0.000 1.048 370 K CA 1.613 58.087 56.287 0.311 0.000 0.928 370 K CB -0.297 32.307 32.500 0.173 0.000 0.713 370 K HN 0.479 nan 8.250 nan 0.000 0.442 371 S N 1.118 116.926 115.700 0.180 0.000 2.368 371 S HA -0.148 4.322 4.470 -0.001 0.000 0.225 371 S C 2.038 176.717 174.600 0.132 0.000 1.030 371 S CA 1.044 59.323 58.200 0.131 0.000 0.999 371 S CB -0.564 62.701 63.200 0.109 0.000 0.844 371 S HN 0.199 nan 8.310 nan 0.000 0.459 372 I N 1.398 122.056 120.570 0.147 0.000 2.202 372 I HA -0.102 4.068 4.170 -0.001 0.000 0.242 372 I C 2.435 178.640 176.117 0.148 0.000 1.091 372 I CA 1.307 62.685 61.300 0.129 0.000 1.368 372 I CB -0.392 37.682 38.000 0.124 0.000 1.058 372 I HN 0.271 nan 8.210 nan 0.000 0.410 373 I N 0.732 121.422 120.570 0.199 0.000 2.252 373 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 373 I C 2.818 179.059 176.117 0.207 0.000 1.102 373 I CA 1.207 62.639 61.300 0.220 0.000 1.385 373 I CB -0.514 37.680 38.000 0.324 0.000 1.064 373 I HN 0.174 nan 8.210 nan 0.000 0.414 374 A N 0.640 123.585 122.820 0.209 0.000 1.892 374 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 374 A C 2.239 179.909 177.584 0.144 0.000 1.188 374 A CA 1.773 53.915 52.037 0.175 0.000 0.631 374 A CB -0.488 18.593 19.000 0.136 0.000 0.822 374 A HN 0.379 nan 8.150 nan 0.000 0.447 375 E N -0.220 120.053 120.200 0.120 0.000 2.106 375 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 375 E C 2.225 178.880 176.600 0.091 0.000 0.984 375 E CA 1.239 57.698 56.400 0.097 0.000 0.806 375 E CB -0.576 29.172 29.700 0.080 0.000 0.750 375 E HN 0.446 nan 8.360 nan 0.000 0.458 376 V N 1.720 121.690 119.914 0.094 0.000 2.295 376 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 376 V C 2.596 178.720 176.094 0.049 0.000 1.049 376 V CA 1.365 63.707 62.300 0.071 0.000 1.024 376 V CB -0.638 31.233 31.823 0.081 0.000 0.648 376 V HN 0.170 nan 8.190 nan 0.000 0.447 377 L N -0.564 120.698 121.223 0.066 0.000 2.013 377 L HA -0.238 4.102 4.340 -0.001 0.000 0.212 377 L C 2.390 179.338 176.870 0.130 0.000 1.073 377 L CA 1.858 56.714 54.840 0.026 0.000 0.753 377 L CB -0.585 41.567 42.059 0.155 0.000 0.890 377 L HN 0.262 nan 8.230 nan 0.000 0.432 378 I N -0.420 120.260 120.570 0.183 0.000 2.163 378 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 378 I C 2.179 178.384 176.117 0.146 0.000 1.085 378 I CA 1.322 62.741 61.300 0.197 0.000 1.347 378 I CB -0.461 37.622 38.000 0.138 0.000 1.044 378 I HN 0.265 nan 8.210 nan 0.000 0.408 379 D N 0.843 121.298 120.400 0.091 0.000 2.104 379 D HA -0.184 4.456 4.640 -0.001 0.000 0.194 379 D C 2.211 178.542 176.300 0.051 0.000 0.994 379 D CA 1.395 55.433 54.000 0.064 0.000 0.830 379 D CB -0.108 40.718 40.800 0.043 0.000 0.959 379 D HN 0.146 nan 8.370 nan 0.000 0.452 380 K N -0.442 119.960 120.400 0.005 0.000 2.062 380 K HA -0.055 4.264 4.320 -0.001 0.000 0.205 380 K C 2.054 178.641 176.600 -0.022 0.000 1.051 380 K CA 0.604 56.857 56.287 -0.056 0.000 0.941 380 K CB -0.480 31.926 32.500 -0.157 0.000 0.719 380 K HN 0.195 nan 8.250 nan 0.000 0.440 381 Y N 0.891 121.231 120.300 0.065 0.000 2.224 381 Y HA -0.184 4.366 4.550 -0.001 0.000 0.289 381 Y C 2.059 178.008 175.900 0.082 0.000 1.146 381 Y CA 1.406 59.555 58.100 0.082 0.000 1.182 381 Y CB -0.626 37.888 38.460 0.091 0.000 0.983 381 Y HN 0.177 nan 8.280 nan 0.000 0.524 382 D N -0.244 120.292 120.400 0.227 0.000 2.144 382 D HA -0.163 4.477 4.640 -0.001 0.000 0.199 382 D C 1.563 177.935 176.300 0.121 0.000 0.984 382 D CA 1.479 55.570 54.000 0.152 0.000 0.834 382 D CB -0.116 40.752 40.800 0.113 0.000 0.955 382 D HN 0.155 nan 8.370 nan 0.000 0.465 383 D N -0.222 120.235 120.400 0.096 0.000 2.144 383 D HA -0.120 4.520 4.640 -0.001 0.000 0.199 383 D C 2.196 178.542 176.300 0.077 0.000 0.984 383 D CA 1.045 55.085 54.000 0.066 0.000 0.834 383 D CB -0.311 40.510 40.800 0.034 0.000 0.955 383 D HN 0.571 nan 8.370 nan 0.000 0.465 384 I N -1.591 119.039 120.570 0.100 0.000 2.500 384 I HA -0.073 4.097 4.170 -0.001 0.000 0.252 384 I C 2.244 178.490 176.117 0.216 0.000 1.142 384 I CA 0.481 61.852 61.300 0.118 0.000 1.451 384 I CB -0.322 37.704 38.000 0.043 0.000 1.093 384 I HN -0.107 nan 8.210 nan 0.000 0.430 385 L N 1.417 122.769 121.223 0.214 0.000 2.012 385 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 385 L C 2.580 179.531 176.870 0.136 0.000 1.073 385 L CA 1.940 56.891 54.840 0.185 0.000 0.748 385 L CB -0.817 41.330 42.059 0.145 0.000 0.891 385 L HN 0.243 nan 8.230 nan 0.000 0.431 386 Q N -0.215 119.651 119.800 0.109 0.000 2.224 386 Q HA 0.015 4.354 4.340 -0.001 0.000 0.203 386 Q C 2.178 178.228 176.000 0.084 0.000 0.970 386 Q CA 1.274 57.126 55.803 0.082 0.000 0.865 386 Q CB -0.618 28.160 28.738 0.066 0.000 0.922 386 Q HN 0.678 nan 8.270 nan 0.000 0.445 387 A N -0.240 122.640 122.820 0.101 0.000 2.209 387 A HA 0.267 4.587 4.320 -0.001 0.000 0.212 387 A C 1.497 179.161 177.584 0.133 0.000 1.158 387 A CA 1.213 53.310 52.037 0.100 0.000 0.742 387 A CB -0.224 18.828 19.000 0.088 0.000 0.790 387 A HN 0.430 nan 8.150 nan 0.000 0.472 388 G N -3.191 105.699 108.800 0.151 0.000 2.184 388 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.206 388 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.206 388 G C -0.026 174.988 174.900 0.191 0.000 0.995 388 G CA -0.068 45.116 45.100 0.140 0.000 0.651 388 G HN 0.598 nan 8.290 nan 0.000 0.511 389 W N 2.101 123.422 121.300 0.035 0.000 2.272 389 W HA 0.571 5.231 4.660 -0.001 0.000 0.318 389 W C -0.053 176.486 176.519 0.034 0.000 1.255 389 W CA -0.254 57.114 57.345 0.038 0.000 1.200 389 W CB 0.825 30.317 29.460 0.053 0.000 1.170 389 W HN 0.168 nan 8.180 nan 0.000 0.549 390 E N 4.200 124.135 120.200 -0.442 0.000 2.152 390 E HA 0.206 4.555 4.350 -0.001 0.000 0.285 390 E C -0.962 175.463 176.600 -0.291 0.000 1.043 390 E CA -0.251 55.965 56.400 -0.307 0.000 0.839 390 E CB 1.041 30.549 29.700 -0.321 0.000 1.069 390 E HN 0.184 nan 8.360 nan 0.000 0.399 391 V N 4.553 124.445 119.914 -0.037 0.000 2.407 391 V HA 0.204 4.323 4.120 -0.001 0.000 0.278 391 V C 0.596 176.647 176.094 -0.072 0.000 1.037 391 V CA -0.657 61.650 62.300 0.012 0.000 0.900 391 V CB 1.170 33.004 31.823 0.018 0.000 0.983 391 V HN 0.765 nan 8.190 nan 0.000 0.459 392 T N 0.201 114.714 114.554 -0.067 0.000 2.929 392 T HA 0.353 4.703 4.350 -0.001 0.000 0.284 392 T C 0.886 175.539 174.700 -0.077 0.000 1.014 392 T CA -0.404 61.655 62.100 -0.069 0.000 1.051 392 T CB 1.846 70.682 68.868 -0.053 0.000 1.028 392 T HN 0.744 nan 8.240 nan 0.000 0.485 393 E N 0.454 120.614 120.200 -0.066 0.000 2.110 393 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 393 E C 1.707 178.285 176.600 -0.038 0.000 0.988 393 E CA 1.082 57.444 56.400 -0.062 0.000 0.804 393 E CB 0.053 29.727 29.700 -0.044 0.000 0.745 393 E HN 0.694 nan 8.360 nan 0.000 0.458 394 E N 0.586 120.773 120.200 -0.022 0.000 2.110 394 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 394 E C 1.915 178.526 176.600 0.017 0.000 0.988 394 E CA 1.017 57.417 56.400 -0.001 0.000 0.804 394 E CB -0.044 29.656 29.700 0.001 0.000 0.745 394 E HN 0.436 nan 8.360 nan 0.000 0.458 395 E N 0.383 120.594 120.200 0.018 0.000 2.072 395 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 395 E C 2.249 178.892 176.600 0.071 0.000 0.985 395 E CA 0.670 57.107 56.400 0.062 0.000 0.801 395 E CB -0.093 29.661 29.700 0.091 0.000 0.750 395 E HN 0.227 nan 8.360 nan 0.000 0.452 396 I N 1.231 121.788 120.570 -0.022 0.000 2.163 396 I HA -0.321 3.849 4.170 -0.001 0.000 0.243 396 I C 2.257 178.422 176.117 0.080 0.000 1.085 396 I CA 1.342 62.632 61.300 -0.018 0.000 1.347 396 I CB -0.243 37.649 38.000 -0.179 0.000 1.044 396 I HN 0.018 nan 8.210 nan 0.000 0.408 397 K N 0.255 120.682 120.400 0.044 0.000 2.097 397 K HA -0.210 4.110 4.320 -0.001 0.000 0.206 397 K C 2.283 178.930 176.600 0.079 0.000 1.049 397 K CA 1.147 57.467 56.287 0.055 0.000 0.933 397 K CB -0.233 32.284 32.500 0.028 0.000 0.717 397 K HN 0.259 nan 8.250 nan 0.000 0.442 398 R N 1.335 121.883 120.500 0.079 0.000 2.073 398 R HA -0.171 4.168 4.340 -0.001 0.000 0.234 398 R C 1.309 177.675 176.300 0.111 0.000 1.134 398 R CA 2.058 58.211 56.100 0.088 0.000 0.952 398 R CB -0.161 30.188 30.300 0.082 0.000 0.850 398 R HN 0.138 nan 8.270 nan 0.000 0.433 399 D N 0.135 120.623 120.400 0.146 0.000 2.117 399 D HA -0.130 4.510 4.640 -0.001 0.000 0.197 399 D C 1.990 178.376 176.300 0.143 0.000 0.987 399 D CA 1.208 55.301 54.000 0.156 0.000 0.829 399 D CB -0.202 40.750 40.800 0.253 0.000 0.961 399 D HN 0.130 nan 8.370 nan 0.000 0.460 400 V N 1.375 121.405 119.914 0.193 0.000 2.515 400 V HA -0.178 3.942 4.120 -0.001 0.000 0.250 400 V C 2.504 178.764 176.094 0.276 0.000 1.058 400 V CA 1.530 63.991 62.300 0.268 0.000 1.064 400 V CB -0.671 31.305 31.823 0.254 0.000 0.675 400 V HN 0.169 nan 8.190 nan 0.000 0.461 401 A N -0.032 122.891 122.820 0.172 0.000 1.877 401 A HA -0.249 4.070 4.320 -0.001 0.000 0.216 401 A C 2.023 179.686 177.584 0.132 0.000 1.186 401 A CA 1.992 54.116 52.037 0.145 0.000 0.620 401 A CB -0.649 18.411 19.000 0.100 0.000 0.822 401 A HN 0.506 nan 8.150 nan 0.000 0.443 402 D N 0.140 120.595 120.400 0.093 0.000 2.106 402 D HA -0.160 4.479 4.640 -0.001 0.000 0.191 402 D C 1.951 178.238 176.300 -0.021 0.000 0.997 402 D CA 1.389 55.418 54.000 0.047 0.000 0.834 402 D CB -0.405 40.411 40.800 0.026 0.000 0.956 402 D HN 0.461 nan 8.370 nan 0.000 0.448 403 L N -0.852 120.318 121.223 -0.088 0.000 2.056 403 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 403 L C 2.111 178.758 176.870 -0.372 0.000 1.078 403 L CA 0.878 55.515 54.840 -0.339 0.000 0.749 403 L CB -0.288 41.472 42.059 -0.498 0.000 0.901 403 L HN -0.030 nan 8.230 nan 0.000 0.433 404 F N -2.292 117.646 119.950 -0.021 0.000 2.776 404 F HA 0.049 4.576 4.527 -0.001 0.000 0.300 404 F C 2.119 177.898 175.800 -0.034 0.000 1.116 404 F CA 0.536 58.514 58.000 -0.037 0.000 1.375 404 F CB 0.493 39.450 39.000 -0.072 0.000 1.109 404 F HN -0.028 nan 8.300 nan 0.000 0.585 405 S N -1.224 114.576 115.700 0.166 0.000 3.798 405 S HA 0.129 4.599 4.470 -0.001 0.000 0.227 405 S C 1.742 176.532 174.600 0.316 0.000 1.126 405 S CA -0.179 58.163 58.200 0.236 0.000 1.030 405 S CB -0.230 63.122 63.200 0.254 0.000 1.189 405 S HN 0.059 nan 8.310 nan 0.000 0.464 406 R N 1.504 122.148 120.500 0.241 0.000 2.115 406 R HA 0.154 4.494 4.340 -0.001 0.000 0.226 406 R C 1.724 178.135 176.300 0.184 0.000 1.100 406 R CA 1.496 57.741 56.100 0.242 0.000 0.980 406 R CB -0.286 30.107 30.300 0.155 0.000 0.875 406 R HN 0.358 nan 8.270 nan 0.000 0.445 407 N N 0.606 119.374 118.700 0.112 0.000 2.104 407 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 407 N C 1.402 176.970 175.510 0.096 0.000 1.024 407 N CA 1.202 54.297 53.050 0.074 0.000 0.853 407 N CB -0.348 38.135 38.487 -0.006 0.000 1.008 407 N HN 0.109 nan 8.380 nan 0.000 0.424 408 F N 0.013 119.910 119.950 -0.089 0.000 2.075 408 F HA -0.137 4.389 4.527 -0.001 0.000 0.297 408 F C 1.880 177.575 175.800 -0.175 0.000 1.113 408 F CA 1.430 59.299 58.000 -0.219 0.000 1.218 408 F CB -0.721 38.002 39.000 -0.462 0.000 0.984 408 F HN 0.057 nan 8.300 nan 0.000 0.472 409 W N 0.454 121.697 121.300 -0.096 0.000 2.388 409 W HA -0.051 4.609 4.660 -0.001 0.000 0.294 409 W C 2.782 179.206 176.519 -0.158 0.000 1.212 409 W CA 1.225 58.440 57.345 -0.217 0.000 1.271 409 W CB -0.526 28.898 29.460 -0.061 0.000 1.126 409 W HN -0.091 nan 8.180 nan 0.000 0.535 410 R N -0.273 120.311 120.500 0.141 0.000 2.081 410 R HA -0.203 4.137 4.340 -0.001 0.000 0.235 410 R C 2.143 178.484 176.300 0.069 0.000 1.131 410 R CA 1.752 57.912 56.100 0.100 0.000 0.960 410 R CB -0.764 29.605 30.300 0.116 0.000 0.856 410 R HN 0.182 nan 8.270 nan 0.000 0.436 411 F N 0.739 120.619 119.950 -0.115 0.000 2.163 411 F HA -0.142 4.384 4.527 -0.001 0.000 0.297 411 F C 2.005 177.697 175.800 -0.181 0.000 1.094 411 F CA 1.505 59.429 58.000 -0.127 0.000 1.290 411 F CB -0.219 38.707 39.000 -0.124 0.000 1.017 411 F HN -0.067 nan 8.300 nan 0.000 0.483 412 V N -1.080 118.672 119.914 -0.270 0.000 3.217 412 V HA 0.262 4.381 4.120 -0.001 0.000 0.264 412 V C 1.445 177.426 176.094 -0.188 0.000 1.135 412 V CA 0.799 62.901 62.300 -0.329 0.000 1.142 412 V CB -1.200 30.309 31.823 -0.523 0.000 0.754 412 V HN 0.693 nan 8.190 nan 0.000 0.484 413 G N -0.281 108.450 108.800 -0.116 0.000 2.289 413 G HA2 0.109 4.069 3.960 -0.001 0.000 0.280 413 G HA3 0.109 4.069 3.960 -0.001 0.000 0.280 413 G C 0.037 174.938 174.900 0.002 0.000 1.089 413 G CA 1.001 46.068 45.100 -0.054 0.000 0.939 413 G HN 1.470 nan 8.290 nan 0.000 0.499 414 R N -1.085 119.458 120.500 0.072 0.000 2.870 414 R HA 0.854 5.193 4.340 -0.001 0.000 0.262 414 R C -0.412 175.920 176.300 0.053 0.000 1.112 414 R CA -0.182 55.972 56.100 0.090 0.000 0.976 414 R CB 0.611 31.003 30.300 0.154 0.000 1.261 414 R HN 0.397 nan 8.270 nan 0.000 0.453 415 N N 0.834 119.450 118.700 -0.140 0.000 2.361 415 N HA 0.298 5.038 4.740 -0.001 0.000 0.302 415 N C -1.165 173.812 175.510 -0.887 0.000 1.074 415 N CA -0.259 52.563 53.050 -0.380 0.000 0.850 415 N CB 1.962 40.316 38.487 -0.222 0.000 1.228 415 N HN 0.864 nan 8.380 nan 0.000 0.491 416 D N -0.969 118.710 120.400 -1.202 0.000 2.325 416 D HA 0.088 4.728 4.640 -0.001 0.000 0.262 416 D C 1.459 177.458 176.300 -0.501 0.000 1.263 416 D CA 0.169 53.356 54.000 -1.355 0.000 1.020 416 D CB -0.149 39.975 40.800 -1.127 0.000 1.117 416 D HN 0.606 nan 8.370 nan 0.000 0.545 417 H N -1.909 117.033 119.070 -0.213 0.000 2.428 417 H HA 0.091 4.646 4.556 -0.001 0.000 0.296 417 H C 2.156 177.429 175.328 -0.091 0.000 1.062 417 H CA 1.676 57.690 56.048 -0.057 0.000 1.350 417 H CB -0.626 29.139 29.762 0.006 0.000 1.403 417 H HN 0.252 nan 8.280 nan 0.000 0.533 418 V N 0.317 120.161 119.914 -0.117 0.000 2.407 418 V HA -0.165 3.955 4.120 -0.001 0.000 0.245 418 V C 2.720 178.754 176.094 -0.101 0.000 1.041 418 V CA 1.979 64.224 62.300 -0.092 0.000 1.040 418 V CB -0.648 31.128 31.823 -0.079 0.000 0.671 418 V HN 0.708 nan 8.190 nan 0.000 0.455 419 T N 0.118 114.585 114.554 -0.146 0.000 2.867 419 T HA -0.057 4.292 4.350 -0.001 0.000 0.268 419 T C 1.208 175.842 174.700 -0.110 0.000 1.057 419 T CA 1.093 63.114 62.100 -0.132 0.000 1.136 419 T CB -0.087 68.674 68.868 -0.177 0.000 0.874 419 T HN 0.465 nan 8.240 nan 0.000 0.466 420 S N 0.000 115.627 115.700 -0.122 0.000 2.498 420 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 420 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 420 S CB 0.000 63.154 63.200 -0.078 0.000 0.593 420 S HN 0.000 nan 8.310 nan 0.000 0.517