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 2cfi_1_A DATA FIRST_RESID -2 DATA SEQUENCE FQSMKIAVIG QSLFGQEVYC HLRKEGHEVV GVFTVPDKDG KADPLGLEAE DATA SEQUENCE KDGVPVFKYS RWRAKGQALP DVVAKYQALG AELNVLPFCS QFIPMEIISA DATA SEQUENCE PRHGSIIYHP SLLPRHRGAS AINWTLIHGD KKGGFSIFWA DDGLDTGDLL DATA SEQUENCE LQKECEVLPD DTVSTLYNRF LFPEGIKGMV QAVRLIAEGK APRLPQPEEG DATA SEQUENCE ATYEGIQKKE TAKINWDQPA EAIHNWIRGN DKVPGAWTEA CEQKLTFFNS DATA SEQUENCE TLNTSGLVPE GDALPIPGAH RPGVVTKAGL ILFGNDDKML LVKNIQLEDG DATA SEQUENCE KMILASNFFK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.826 175.800 0.044 0.000 0.967 -2 F CA 0.000 58.019 58.000 0.031 0.000 1.383 -2 F CB 0.000 39.009 39.000 0.015 0.000 1.145 -1 Q N 2.769 122.228 119.800 -0.567 0.000 2.313 -1 Q HA 0.427 4.767 4.340 -0.000 0.000 0.255 -1 Q C -1.869 173.930 176.000 -0.336 0.000 0.944 -1 Q CA -0.844 54.819 55.803 -0.233 0.000 0.881 -1 Q CB 1.895 30.563 28.738 -0.117 0.000 1.375 -1 Q HN 0.678 nan 8.270 nan 0.000 0.422 0 S N 4.717 120.451 115.700 0.057 0.000 2.516 0 S HA 0.432 4.902 4.470 -0.000 0.000 0.282 0 S C -0.220 174.499 174.600 0.197 0.000 1.286 0 S CA -0.057 58.255 58.200 0.185 0.000 1.066 0 S CB 0.142 63.444 63.200 0.171 0.000 0.884 0 S HN 0.634 nan 8.310 nan 0.000 0.491 1 M N 3.863 123.681 119.600 0.363 0.000 2.598 1 M HA 0.418 4.898 4.480 -0.000 0.000 0.317 1 M C -0.513 175.864 176.300 0.129 0.000 1.179 1 M CA -0.746 54.640 55.300 0.142 0.000 0.936 1 M CB 2.171 34.743 32.600 -0.047 0.000 1.713 1 M HN 0.507 nan 8.290 nan 0.000 0.460 2 K N 2.681 123.138 120.400 0.095 0.000 2.285 2 K HA 0.578 4.898 4.320 -0.000 0.000 0.286 2 K C -1.132 175.515 176.600 0.079 0.000 1.072 2 K CA 0.116 56.453 56.287 0.083 0.000 0.913 2 K CB 0.641 33.180 32.500 0.066 0.000 1.067 2 K HN 0.493 nan 8.250 nan 0.000 0.479 3 I N 2.231 122.851 120.570 0.082 0.000 2.509 3 I HA 0.378 4.548 4.170 -0.000 0.000 0.293 3 I C -0.344 175.865 176.117 0.154 0.000 1.020 3 I CA -1.087 60.267 61.300 0.091 0.000 1.088 3 I CB 2.071 40.093 38.000 0.037 0.000 1.267 3 I HN 0.555 nan 8.210 nan 0.000 0.430 4 A N 6.303 129.251 122.820 0.213 0.000 2.274 4 A HA 0.673 4.993 4.320 -0.000 0.000 0.309 4 A C -0.524 177.254 177.584 0.323 0.000 1.226 4 A CA -0.441 51.799 52.037 0.338 0.000 0.853 4 A CB 0.799 20.102 19.000 0.506 0.000 1.146 4 A HN 0.461 nan 8.150 nan 0.000 0.518 5 V N 4.484 124.608 119.914 0.349 0.000 2.370 5 V HA 0.346 4.466 4.120 -0.000 0.000 0.279 5 V C -0.206 176.123 176.094 0.392 0.000 1.029 5 V CA -0.035 62.449 62.300 0.307 0.000 0.870 5 V CB 0.954 32.944 31.823 0.279 0.000 0.984 5 V HN 0.712 nan 8.190 nan 0.000 0.451 6 I N 4.975 125.745 120.570 0.333 0.000 2.420 6 I HA 0.790 4.960 4.170 -0.000 0.000 0.282 6 I C 0.600 176.900 176.117 0.304 0.000 1.019 6 I CA 0.048 61.576 61.300 0.381 0.000 1.130 6 I CB 1.351 39.525 38.000 0.289 0.000 1.262 6 I HN 0.812 nan 8.210 nan 0.000 0.454 7 G N 5.418 114.414 108.800 0.326 0.000 2.393 7 G HA2 0.519 4.479 3.960 -0.000 0.000 0.264 7 G HA3 0.519 4.479 3.960 -0.000 0.000 0.264 7 G C -1.997 173.078 174.900 0.292 0.000 1.221 7 G CA -0.399 44.891 45.100 0.316 0.000 0.912 7 G HN 0.559 nan 8.290 nan 0.000 0.483 8 Q N -1.727 118.260 119.800 0.311 0.000 2.738 8 Q HA 0.604 4.944 4.340 -0.000 0.000 0.301 8 Q C -0.276 175.825 176.000 0.168 0.000 0.901 8 Q CA -0.052 55.896 55.803 0.241 0.000 0.756 8 Q CB 1.656 30.565 28.738 0.285 0.000 1.463 8 Q HN 2.665 nan 8.270 nan 0.000 0.432 9 S N -1.306 114.457 115.700 0.105 0.000 4.024 9 S HA -0.204 4.266 4.470 -0.000 0.000 0.651 9 S C 0.243 174.863 174.600 0.034 0.000 1.390 9 S CA 0.171 58.398 58.200 0.044 0.000 1.539 9 S CB -1.098 62.069 63.200 -0.055 0.000 0.334 9 S HN 1.183 nan 8.310 nan 0.000 1.574 10 L N 0.680 121.948 121.223 0.075 0.000 2.131 10 L HA 0.160 4.500 4.340 -0.000 0.000 0.210 10 L C 2.227 179.185 176.870 0.147 0.000 1.092 10 L CA 2.539 57.460 54.840 0.135 0.000 0.759 10 L CB -1.096 41.078 42.059 0.190 0.000 0.903 10 L HN 0.703 nan 8.230 nan 0.000 0.435 11 F N 0.007 119.943 119.950 -0.023 0.000 2.046 11 F HA -0.146 4.380 4.527 -0.000 0.000 0.297 11 F C 2.281 177.908 175.800 -0.289 0.000 1.123 11 F CA 1.992 59.786 58.000 -0.343 0.000 1.199 11 F CB -0.897 37.753 39.000 -0.584 0.000 0.972 11 F HN 0.136 nan 8.300 nan 0.000 0.474 12 G N -0.692 108.136 108.800 0.046 0.000 2.476 12 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 12 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 12 G C 1.533 176.436 174.900 0.005 0.000 1.164 12 G CA 0.895 46.033 45.100 0.062 0.000 0.768 12 G HN 0.501 nan 8.290 nan 0.000 0.560 13 Q N -0.338 119.454 119.800 -0.012 0.000 2.061 13 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 13 Q C 2.433 178.444 176.000 0.017 0.000 0.984 13 Q CA 1.569 57.373 55.803 0.002 0.000 0.846 13 Q CB -0.099 28.633 28.738 -0.010 0.000 0.902 13 Q HN 0.368 nan 8.270 nan 0.000 0.421 14 E N -0.269 119.865 120.200 -0.109 0.000 2.106 14 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 14 E C 2.132 178.662 176.600 -0.117 0.000 0.984 14 E CA 0.838 57.144 56.400 -0.155 0.000 0.806 14 E CB -0.201 29.321 29.700 -0.298 0.000 0.750 14 E HN 0.229 nan 8.360 nan 0.000 0.458 15 V N 1.023 120.795 119.914 -0.237 0.000 2.295 15 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 15 V C 2.247 178.337 176.094 -0.006 0.000 1.049 15 V CA 1.948 64.144 62.300 -0.175 0.000 1.024 15 V CB -0.690 30.985 31.823 -0.248 0.000 0.648 15 V HN 0.276 nan 8.190 nan 0.000 0.447 16 Y N 0.558 120.812 120.300 -0.077 0.000 2.097 16 Y HA -0.341 4.209 4.550 0.001 0.000 0.282 16 Y C 2.615 178.489 175.900 -0.043 0.000 1.152 16 Y CA 2.129 60.208 58.100 -0.034 0.000 1.136 16 Y CB -0.800 37.643 38.460 -0.028 0.000 0.975 16 Y HN 0.263 nan 8.280 nan 0.000 0.498 17 C N 0.233 119.499 119.300 -0.057 0.000 2.413 17 C HA -0.217 4.243 4.460 -0.000 0.000 0.276 17 C C 2.470 177.302 174.990 -0.263 0.000 1.248 17 C CA 1.766 60.654 59.018 -0.217 0.000 1.742 17 C CB -1.717 25.925 27.740 -0.164 0.000 2.017 17 C HN 0.685 nan 8.230 nan 0.000 0.481 18 H N 0.184 119.164 119.070 -0.149 0.000 2.389 18 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 18 H C 2.158 177.431 175.328 -0.091 0.000 1.081 18 H CA 1.371 57.344 56.048 -0.125 0.000 1.345 18 H CB -0.144 29.534 29.762 -0.141 0.000 1.393 18 H HN 0.384 nan 8.280 nan 0.000 0.520 19 L N 0.025 121.262 121.223 0.024 0.000 2.046 19 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 19 L C 2.419 179.304 176.870 0.024 0.000 1.077 19 L CA 1.327 56.209 54.840 0.070 0.000 0.747 19 L CB -0.327 41.748 42.059 0.026 0.000 0.896 19 L HN 0.263 nan 8.230 nan 0.000 0.432 20 R N 0.127 120.536 120.500 -0.151 0.000 2.081 20 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 20 R C 2.333 178.562 176.300 -0.118 0.000 1.131 20 R CA 1.255 57.252 56.100 -0.171 0.000 0.960 20 R CB -0.263 29.843 30.300 -0.324 0.000 0.856 20 R HN 0.244 nan 8.270 nan 0.000 0.436 21 K N 1.012 121.342 120.400 -0.116 0.000 2.211 21 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 21 K C 1.257 177.813 176.600 -0.073 0.000 1.047 21 K CA 1.270 57.501 56.287 -0.093 0.000 0.935 21 K CB 0.206 32.649 32.500 -0.095 0.000 0.728 21 K HN 0.142 nan 8.250 nan 0.000 0.452 22 E N -0.939 119.231 120.200 -0.049 0.000 2.502 22 E HA -0.008 4.341 4.350 -0.000 0.000 0.194 22 E C 0.900 177.375 176.600 -0.208 0.000 1.062 22 E CA 0.788 57.142 56.400 -0.077 0.000 0.867 22 E CB 0.683 30.414 29.700 0.050 0.000 0.888 22 E HN 0.607 nan 8.360 nan 0.000 0.510 23 G N 1.660 110.351 108.800 -0.183 0.000 2.176 23 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.232 23 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.232 23 G C 0.157 174.955 174.900 -0.169 0.000 0.986 23 G CA -0.234 44.765 45.100 -0.169 0.000 0.643 23 G HN 0.281 nan 8.290 nan 0.000 0.522 24 H N 0.593 119.698 119.070 0.059 0.000 2.551 24 H HA 0.464 5.020 4.556 -0.000 0.000 0.358 24 H C 0.222 175.549 175.328 -0.001 0.000 1.151 24 H CA 0.099 56.169 56.048 0.036 0.000 1.374 24 H CB 1.239 31.013 29.762 0.020 0.000 1.473 24 H HN 0.447 nan 8.280 nan 0.000 0.574 25 E N 1.912 122.198 120.200 0.145 0.000 2.115 25 E HA 0.228 4.578 4.350 -0.000 0.000 0.282 25 E C -0.908 175.738 176.600 0.076 0.000 0.987 25 E CA -0.654 55.790 56.400 0.074 0.000 0.797 25 E CB 0.715 30.454 29.700 0.065 0.000 1.086 25 E HN 0.232 nan 8.360 nan 0.000 0.397 26 V N 6.729 126.671 119.914 0.047 0.000 2.370 26 V HA -0.022 4.098 4.120 -0.000 0.000 0.257 26 V C 1.390 177.551 176.094 0.111 0.000 1.064 26 V CA -0.033 62.324 62.300 0.095 0.000 0.975 26 V CB 0.550 32.444 31.823 0.119 0.000 1.067 26 V HN 0.718 nan 8.190 nan 0.000 0.485 27 V N 2.433 122.413 119.914 0.110 0.000 2.871 27 V HA 0.454 4.574 4.120 -0.000 0.000 0.256 27 V C 0.896 177.049 176.094 0.097 0.000 1.082 27 V CA 1.190 63.544 62.300 0.090 0.000 1.105 27 V CB -0.631 31.236 31.823 0.073 0.000 0.713 27 V HN 0.875 nan 8.190 nan 0.000 0.473 28 G N -1.369 107.512 108.800 0.135 0.000 2.579 28 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 28 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 28 G C -1.869 173.102 174.900 0.118 0.000 1.484 28 G CA -0.194 44.947 45.100 0.069 0.000 0.813 28 G HN 0.243 nan 8.290 nan 0.000 0.515 29 V N 0.541 120.394 119.914 -0.101 0.000 2.588 29 V HA 0.671 4.791 4.120 -0.000 0.000 0.304 29 V C -1.192 174.810 176.094 -0.153 0.000 1.042 29 V CA -0.648 61.646 62.300 -0.010 0.000 0.877 29 V CB 1.463 33.214 31.823 -0.120 0.000 0.996 29 V HN 0.570 nan 8.190 nan 0.000 0.425 30 F N 2.785 122.885 119.950 0.249 0.000 2.449 30 F HA 0.736 5.263 4.527 -0.001 0.000 0.342 30 F C 0.494 176.451 175.800 0.261 0.000 1.127 30 F CA -0.205 57.982 58.000 0.311 0.000 0.975 30 F CB 2.110 41.405 39.000 0.492 0.000 1.146 30 F HN 0.495 nan 8.300 nan 0.000 0.444 31 T N 1.811 116.533 114.554 0.281 0.000 2.591 31 T HA 0.707 5.057 4.350 -0.000 0.000 0.274 31 T C -1.048 173.760 174.700 0.180 0.000 0.945 31 T CA -0.487 61.745 62.100 0.220 0.000 1.087 31 T CB 1.210 70.138 68.868 0.099 0.000 1.416 31 T HN 0.398 nan 8.240 nan 0.000 0.514 32 V N 0.742 120.741 119.914 0.141 0.000 2.837 32 V HA 0.796 4.916 4.120 -0.000 0.000 0.310 32 V C -2.718 173.404 176.094 0.047 0.000 1.059 32 V CA -2.135 60.240 62.300 0.125 0.000 1.004 32 V CB 0.523 32.432 31.823 0.143 0.000 1.045 32 V HN 0.681 nan 8.190 nan 0.000 0.465 33 P HA 0.286 nan 4.420 nan 0.000 0.275 33 P C -1.232 176.074 177.300 0.011 0.000 1.266 33 P CA -0.306 62.793 63.100 -0.001 0.000 0.793 33 P CB 0.294 31.994 31.700 0.001 0.000 1.074 34 D N 0.809 121.206 120.400 -0.004 0.000 2.350 34 D HA 0.054 4.693 4.640 -0.000 0.000 0.249 34 D C 0.166 176.470 176.300 0.007 0.000 1.119 34 D CA -0.266 53.734 54.000 0.001 0.000 0.886 34 D CB 0.109 40.903 40.800 -0.010 0.000 1.195 34 D HN 0.335 nan 8.370 nan 0.000 0.437 35 K N 1.494 121.902 120.400 0.014 0.000 2.390 35 K HA -0.254 4.066 4.320 -0.000 0.000 0.243 35 K C -0.770 175.834 176.600 0.008 0.000 1.048 35 K CA 0.859 57.154 56.287 0.013 0.000 1.130 35 K CB -0.152 32.361 32.500 0.021 0.000 0.719 35 K HN 0.599 nan 8.250 nan 0.000 0.467 36 D N 2.528 122.930 120.400 0.003 0.000 2.732 36 D HA 0.101 4.741 4.640 -0.000 0.000 0.203 36 D C -0.129 176.169 176.300 -0.002 0.000 1.342 36 D CA 0.168 54.169 54.000 0.001 0.000 1.190 36 D CB 0.081 40.884 40.800 0.004 0.000 1.406 36 D HN 0.722 nan 8.370 nan 0.000 0.597 37 G N 1.619 110.416 108.800 -0.005 0.000 3.678 37 G HA2 0.069 4.029 3.960 -0.000 0.000 0.287 37 G HA3 0.069 4.029 3.960 -0.000 0.000 0.287 37 G C 0.578 175.473 174.900 -0.010 0.000 1.280 37 G CA -0.174 44.921 45.100 -0.007 0.000 1.118 37 G HN 0.006 nan 8.290 nan 0.000 0.563 38 K N 1.181 121.577 120.400 -0.007 0.000 2.379 38 K HA 0.435 4.755 4.320 -0.000 0.000 0.284 38 K C 0.437 177.032 176.600 -0.009 0.000 1.044 38 K CA -0.184 56.098 56.287 -0.008 0.000 0.974 38 K CB 1.192 33.690 32.500 -0.004 0.000 0.962 38 K HN 0.257 nan 8.250 nan 0.000 0.474 39 A N 3.241 126.051 122.820 -0.017 0.000 2.316 39 A HA 0.066 4.386 4.320 -0.000 0.000 0.284 39 A C -0.095 177.479 177.584 -0.017 0.000 1.115 39 A CA -0.588 51.435 52.037 -0.023 0.000 0.812 39 A CB 0.445 19.423 19.000 -0.038 0.000 1.064 39 A HN 0.826 nan 8.150 nan 0.000 0.489 40 D N 2.334 122.726 120.400 -0.013 0.000 2.458 40 D HA 0.053 4.693 4.640 -0.000 0.000 0.243 40 D C -1.383 174.900 176.300 -0.027 0.000 1.146 40 D CA -1.076 52.923 54.000 -0.002 0.000 0.877 40 D CB 1.087 41.897 40.800 0.017 0.000 1.176 40 D HN 0.230 nan 8.370 nan 0.000 0.461 41 P HA -0.122 nan 4.420 nan 0.000 0.223 41 P C 1.623 178.878 177.300 -0.076 0.000 1.151 41 P CA 0.278 63.356 63.100 -0.038 0.000 0.787 41 P CB 0.263 31.954 31.700 -0.016 0.000 0.788 42 L N 0.643 121.821 121.223 -0.076 0.000 2.027 42 L HA 0.080 4.420 4.340 -0.000 0.000 0.206 42 L C 2.445 179.169 176.870 -0.244 0.000 1.074 42 L CA 2.441 57.188 54.840 -0.154 0.000 0.745 42 L CB -1.741 40.273 42.059 -0.076 0.000 0.898 42 L HN -0.049 nan 8.230 nan 0.000 0.433 43 G N -0.199 108.505 108.800 -0.160 0.000 2.418 43 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 43 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 43 G C 1.628 176.417 174.900 -0.185 0.000 1.158 43 G CA 1.087 46.078 45.100 -0.181 0.000 0.771 43 G HN 0.438 nan 8.290 nan 0.000 0.545 44 L N 0.013 121.154 121.223 -0.137 0.000 2.083 44 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 44 L C 2.771 179.563 176.870 -0.130 0.000 1.083 44 L CA 1.458 56.229 54.840 -0.115 0.000 0.752 44 L CB -0.215 41.797 42.059 -0.078 0.000 0.899 44 L HN 0.269 nan 8.230 nan 0.000 0.433 45 E N 0.285 120.384 120.200 -0.167 0.000 2.072 45 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 45 E C 2.140 178.620 176.600 -0.200 0.000 0.982 45 E CA 1.285 57.594 56.400 -0.150 0.000 0.803 45 E CB -0.056 29.560 29.700 -0.139 0.000 0.755 45 E HN 0.344 nan 8.360 nan 0.000 0.453 46 A N 0.764 123.330 122.820 -0.424 0.000 1.933 46 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 46 A C 2.032 179.514 177.584 -0.170 0.000 1.175 46 A CA 1.731 53.540 52.037 -0.380 0.000 0.628 46 A CB -0.599 18.086 19.000 -0.525 0.000 0.814 46 A HN 0.357 nan 8.150 nan 0.000 0.444 47 E N -0.171 119.923 120.200 -0.177 0.000 2.110 47 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 47 E C 2.004 178.554 176.600 -0.083 0.000 0.988 47 E CA 1.340 57.660 56.400 -0.133 0.000 0.804 47 E CB -0.157 29.463 29.700 -0.133 0.000 0.745 47 E HN 0.591 nan 8.360 nan 0.000 0.458 48 K N 0.568 120.928 120.400 -0.067 0.000 2.103 48 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 48 K C 1.278 177.868 176.600 -0.016 0.000 1.048 48 K CA 1.325 57.589 56.287 -0.037 0.000 0.930 48 K CB 0.080 32.563 32.500 -0.027 0.000 0.716 48 K HN 0.061 nan 8.250 nan 0.000 0.444 49 D N -1.084 119.320 120.400 0.005 0.000 2.339 49 D HA 0.050 4.690 4.640 -0.000 0.000 0.217 49 D C 0.885 177.192 176.300 0.012 0.000 1.050 49 D CA 0.712 54.731 54.000 0.033 0.000 0.856 49 D CB 0.762 41.633 40.800 0.117 0.000 0.922 49 D HN 0.370 nan 8.370 nan 0.000 0.518 50 G N 0.739 109.527 108.800 -0.020 0.000 2.143 50 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 50 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 50 G C 0.375 175.249 174.900 -0.043 0.000 0.991 50 G CA 0.190 45.269 45.100 -0.037 0.000 0.689 50 G HN 0.285 nan 8.290 nan 0.000 0.522 51 V N 1.633 121.525 119.914 -0.036 0.000 2.530 51 V HA 0.351 4.471 4.120 -0.000 0.000 0.282 51 V C -1.296 174.694 176.094 -0.174 0.000 1.048 51 V CA -1.277 60.999 62.300 -0.040 0.000 0.997 51 V CB 1.282 33.149 31.823 0.073 0.000 0.987 51 V HN 0.133 nan 8.190 nan 0.000 0.477 52 P HA 0.068 nan 4.420 nan 0.000 0.261 52 P C -0.786 176.034 177.300 -0.801 0.000 1.183 52 P CA 0.370 63.161 63.100 -0.515 0.000 0.761 52 P CB 0.332 31.801 31.700 -0.384 0.000 0.785 53 V N 5.437 124.767 119.914 -0.973 0.000 2.540 53 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 53 V C -0.312 175.139 176.094 -1.072 0.000 1.035 53 V CA -0.332 61.462 62.300 -0.843 0.000 0.873 53 V CB 1.143 32.698 31.823 -0.448 0.000 0.992 53 V HN 0.360 nan 8.190 nan 0.000 0.428 54 F N 2.829 122.534 119.950 -0.408 0.000 2.556 54 F HA 0.623 5.150 4.527 -0.001 0.000 0.314 54 F C 0.138 175.664 175.800 -0.457 0.000 1.106 54 F CA -0.905 56.826 58.000 -0.449 0.000 0.911 54 F CB 2.272 40.976 39.000 -0.493 0.000 1.190 54 F HN 0.214 nan 8.300 nan 0.000 0.448 55 K N 3.349 123.454 120.400 -0.492 0.000 2.413 55 K HA 0.586 4.906 4.320 -0.000 0.000 0.257 55 K C -1.801 174.330 176.600 -0.781 0.000 0.946 55 K CA -0.792 55.229 56.287 -0.443 0.000 0.823 55 K CB 1.840 34.197 32.500 -0.239 0.000 1.109 55 K HN 0.468 nan 8.250 nan 0.000 0.427 56 Y N -0.449 119.822 120.300 -0.049 0.000 2.581 56 Y HA 0.404 4.954 4.550 -0.000 0.000 0.345 56 Y C 0.125 176.048 175.900 0.037 0.000 1.036 56 Y CA -0.952 57.065 58.100 -0.138 0.000 1.042 56 Y CB 2.301 40.407 38.460 -0.589 0.000 1.289 56 Y HN 0.594 nan 8.280 nan 0.000 0.471 57 S N 0.265 116.116 115.700 0.253 0.000 2.667 57 S HA 0.918 5.388 4.470 -0.000 0.000 0.292 57 S C -0.617 174.098 174.600 0.193 0.000 1.126 57 S CA -1.031 57.331 58.200 0.270 0.000 0.881 57 S CB 2.735 66.167 63.200 0.385 0.000 1.132 57 S HN 0.793 nan 8.310 nan 0.000 0.492 58 R N -0.770 119.831 120.500 0.168 0.000 3.964 58 R HA -0.299 4.041 4.340 -0.000 0.000 0.391 58 R C 0.134 176.553 176.300 0.199 0.000 0.241 58 R CA 1.471 57.658 56.100 0.146 0.000 1.259 58 R CB -1.697 28.697 30.300 0.156 0.000 1.039 58 R HN 0.929 nan 8.270 nan 0.000 0.544 59 W N -1.964 119.298 121.300 -0.065 0.000 0.780 59 W HA -0.300 4.359 4.660 -0.001 0.000 0.219 59 W C 0.367 176.816 176.519 -0.115 0.000 0.926 59 W CA 1.798 59.053 57.345 -0.150 0.000 0.346 59 W CB -0.684 28.753 29.460 -0.039 0.000 1.922 59 W HN 0.517 nan 8.180 nan 0.000 1.291 60 R N 0.058 120.666 120.500 0.179 0.000 2.771 60 R HA 0.844 5.184 4.340 -0.000 0.000 0.274 60 R C -0.607 175.732 176.300 0.064 0.000 0.987 60 R CA -0.044 56.120 56.100 0.107 0.000 0.908 60 R CB 1.930 32.294 30.300 0.107 0.000 1.213 60 R HN 0.057 nan 8.270 nan 0.000 0.468 61 A N 1.026 123.870 122.820 0.041 0.000 2.594 61 A HA 0.376 4.696 4.320 -0.000 0.000 0.296 61 A C -0.953 176.643 177.584 0.021 0.000 1.061 61 A CA -0.822 51.233 52.037 0.030 0.000 0.689 61 A CB 1.017 20.032 19.000 0.024 0.000 1.280 61 A HN 0.708 nan 8.150 nan 0.000 0.406 62 K N 0.766 121.176 120.400 0.017 0.000 3.602 62 K HA -0.083 4.237 4.320 -0.000 0.000 0.274 62 K C 1.076 177.679 176.600 0.006 0.000 0.864 62 K CA 1.756 58.049 56.287 0.010 0.000 0.682 62 K CB -2.073 30.432 32.500 0.008 0.000 1.576 62 K HN 2.719 nan 8.250 nan 0.000 0.447 63 G N -0.957 107.845 108.800 0.004 0.000 2.900 63 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.223 63 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.223 63 G C 0.089 174.988 174.900 -0.001 0.000 1.293 63 G CA 0.512 45.609 45.100 -0.005 0.000 0.792 63 G HN 0.532 nan 8.290 nan 0.000 0.527 64 Q N 0.837 120.641 119.800 0.007 0.000 2.185 64 Q HA 0.698 5.037 4.340 -0.000 0.000 0.225 64 Q C 0.565 176.582 176.000 0.028 0.000 0.983 64 Q CA 0.082 55.893 55.803 0.013 0.000 0.950 64 Q CB 1.093 29.837 28.738 0.009 0.000 1.176 64 Q HN 1.041 nan 8.270 nan 0.000 0.510 65 A N 0.960 123.800 122.820 0.035 0.000 2.450 65 A HA 0.283 4.603 4.320 -0.000 0.000 0.255 65 A C 0.009 177.601 177.584 0.014 0.000 1.096 65 A CA -0.349 51.719 52.037 0.051 0.000 0.778 65 A CB -0.305 18.732 19.000 0.062 0.000 1.031 65 A HN 0.615 nan 8.150 nan 0.000 0.494 66 L N 4.210 125.426 121.223 -0.011 0.000 2.653 66 L HA -0.018 4.322 4.340 -0.000 0.000 0.288 66 L C -0.837 176.005 176.870 -0.046 0.000 1.243 66 L CA -0.693 54.119 54.840 -0.046 0.000 0.906 66 L CB 0.268 42.257 42.059 -0.116 0.000 1.154 66 L HN 0.631 nan 8.230 nan 0.000 0.498 67 P HA -0.184 nan 4.420 nan 0.000 0.220 67 P C 0.934 178.220 177.300 -0.022 0.000 1.148 67 P CA 1.116 64.208 63.100 -0.013 0.000 0.803 67 P CB 0.139 31.838 31.700 -0.003 0.000 0.782 68 D N 0.293 120.671 120.400 -0.036 0.000 2.077 68 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 68 D C 2.017 178.279 176.300 -0.063 0.000 0.986 68 D CA 1.118 55.098 54.000 -0.034 0.000 0.829 68 D CB -0.450 40.346 40.800 -0.006 0.000 0.983 68 D HN -0.075 nan 8.370 nan 0.000 0.453 69 V N 0.763 120.580 119.914 -0.162 0.000 2.324 69 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 69 V C 2.679 178.738 176.094 -0.057 0.000 1.060 69 V CA 1.785 63.935 62.300 -0.250 0.000 1.042 69 V CB -0.370 30.950 31.823 -0.838 0.000 0.650 69 V HN 0.172 nan 8.190 nan 0.000 0.450 70 V N 0.430 120.324 119.914 -0.034 0.000 2.295 70 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 70 V C 2.820 178.981 176.094 0.113 0.000 1.049 70 V CA 2.097 64.430 62.300 0.055 0.000 1.024 70 V CB -1.315 30.528 31.823 0.034 0.000 0.648 70 V HN 0.689 nan 8.190 nan 0.000 0.447 71 A N 0.051 122.899 122.820 0.048 0.000 1.849 71 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 71 A C 2.256 179.863 177.584 0.037 0.000 1.202 71 A CA 2.434 54.493 52.037 0.038 0.000 0.629 71 A CB -0.636 18.366 19.000 0.004 0.000 0.834 71 A HN 0.535 nan 8.150 nan 0.000 0.447 72 K N -1.883 118.493 120.400 -0.040 0.000 2.089 72 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 72 K C 1.991 178.648 176.600 0.095 0.000 1.048 72 K CA 2.036 58.218 56.287 -0.176 0.000 0.926 72 K CB -0.455 31.621 32.500 -0.705 0.000 0.714 72 K HN 0.651 nan 8.250 nan 0.000 0.448 73 Y N 1.881 122.289 120.300 0.180 0.000 2.181 73 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 73 Y C 2.294 178.307 175.900 0.189 0.000 1.146 73 Y CA 1.475 59.766 58.100 0.319 0.000 1.164 73 Y CB 0.035 38.558 38.460 0.105 0.000 0.982 73 Y HN 0.059 nan 8.280 nan 0.000 0.515 74 Q N 0.016 119.893 119.800 0.128 0.000 2.167 74 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 74 Q C 2.510 178.494 176.000 -0.027 0.000 0.970 74 Q CA 1.192 57.014 55.803 0.032 0.000 0.855 74 Q CB -0.650 28.151 28.738 0.105 0.000 0.911 74 Q HN 0.632 nan 8.270 nan 0.000 0.438 75 A N 1.008 123.834 122.820 0.009 0.000 2.024 75 A HA -0.132 4.187 4.320 -0.000 0.000 0.220 75 A C 2.138 179.725 177.584 0.005 0.000 1.164 75 A CA 0.926 52.974 52.037 0.018 0.000 0.643 75 A CB -0.601 18.425 19.000 0.043 0.000 0.806 75 A HN 0.317 nan 8.150 nan 0.000 0.451 76 L N -1.306 119.901 121.223 -0.026 0.000 2.217 76 L HA 0.060 4.400 4.340 -0.000 0.000 0.211 76 L C 1.796 178.636 176.870 -0.050 0.000 1.107 76 L CA 0.609 55.437 54.840 -0.021 0.000 0.783 76 L CB -0.859 41.191 42.059 -0.014 0.000 0.919 76 L HN 0.568 nan 8.230 nan 0.000 0.442 77 G N 0.812 109.554 108.800 -0.097 0.000 2.246 77 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.273 77 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.273 77 G C 0.380 175.254 174.900 -0.044 0.000 1.055 77 G CA 0.135 45.202 45.100 -0.056 0.000 0.851 77 G HN 0.565 nan 8.290 nan 0.000 0.500 78 A N -0.715 122.048 122.820 -0.095 0.000 2.511 78 A HA 0.572 4.891 4.320 -0.000 0.000 0.242 78 A C 1.077 178.689 177.584 0.047 0.000 1.069 78 A CA 1.034 53.068 52.037 -0.005 0.000 0.763 78 A CB 0.278 19.285 19.000 0.011 0.000 1.001 78 A HN 0.589 nan 8.150 nan 0.000 0.498 79 E N 0.271 120.517 120.200 0.078 0.000 2.415 79 E HA 0.223 4.573 4.350 -0.000 0.000 0.197 79 E C -0.414 176.290 176.600 0.174 0.000 1.007 79 E CA 0.147 56.602 56.400 0.092 0.000 0.890 79 E CB 0.386 30.155 29.700 0.116 0.000 0.891 79 E HN 0.533 nan 8.360 nan 0.000 0.496 80 L N 0.605 121.928 121.223 0.167 0.000 2.472 80 L HA 0.406 4.746 4.340 -0.000 0.000 0.260 80 L C -2.032 174.925 176.870 0.145 0.000 0.963 80 L CA -0.743 54.197 54.840 0.167 0.000 0.829 80 L CB 1.993 44.120 42.059 0.113 0.000 1.348 80 L HN -0.252 nan 8.230 nan 0.000 0.408 81 N N 2.843 121.626 118.700 0.139 0.000 2.421 81 N HA 0.598 5.338 4.740 -0.000 0.000 0.285 81 N C -1.276 174.267 175.510 0.056 0.000 1.027 81 N CA -0.308 52.820 53.050 0.130 0.000 0.918 81 N CB 2.396 40.943 38.487 0.101 0.000 1.152 81 N HN 0.397 nan 8.380 nan 0.000 0.485 82 V N 2.904 122.862 119.914 0.073 0.000 2.409 82 V HA 0.373 4.493 4.120 -0.000 0.000 0.291 82 V C -0.426 175.718 176.094 0.082 0.000 1.020 82 V CA -0.706 61.617 62.300 0.037 0.000 0.848 82 V CB 1.466 33.306 31.823 0.029 0.000 0.990 82 V HN 0.406 nan 8.190 nan 0.000 0.430 83 L N 8.504 129.758 121.223 0.052 0.000 2.371 83 L HA 0.441 4.781 4.340 -0.000 0.000 0.262 83 L C -1.741 175.244 176.870 0.191 0.000 1.054 83 L CA -1.195 53.703 54.840 0.097 0.000 0.924 83 L CB 1.398 43.458 42.059 0.002 0.000 1.295 83 L HN 0.411 nan 8.230 nan 0.000 0.441 84 P HA 0.030 nan 4.420 nan 0.000 0.231 84 P C 0.308 177.921 177.300 0.522 0.000 1.168 84 P CA 0.726 64.073 63.100 0.412 0.000 0.779 84 P CB 0.285 32.211 31.700 0.377 0.000 0.844 85 F N -1.298 118.756 119.950 0.173 0.000 2.584 85 F HA 0.154 4.681 4.527 -0.001 0.000 0.349 85 F C 0.720 176.591 175.800 0.118 0.000 1.308 85 F CA -1.255 56.817 58.000 0.121 0.000 1.020 85 F CB -0.670 38.399 39.000 0.114 0.000 1.368 85 F HN -0.063 nan 8.300 nan 0.000 0.502 86 C N -0.746 118.654 119.300 0.166 0.000 2.779 86 C HA 0.609 5.069 4.460 -0.000 0.000 0.334 86 C C 1.550 176.539 174.990 -0.001 0.000 1.406 86 C CA 0.878 59.945 59.018 0.081 0.000 2.281 86 C CB 0.760 28.556 27.740 0.093 0.000 2.437 86 C HN 0.546 nan 8.230 nan 0.000 0.748 87 S N -0.471 115.227 115.700 -0.004 0.000 4.098 87 S HA 0.203 4.673 4.470 -0.000 0.000 0.193 87 S C -0.010 174.593 174.600 0.004 0.000 1.049 87 S CA -0.181 58.020 58.200 0.002 0.000 1.034 87 S CB -0.371 62.858 63.200 0.049 0.000 1.380 87 S HN 0.911 nan 8.310 nan 0.000 0.629 88 Q N 0.579 120.367 119.800 -0.020 0.000 2.317 88 Q HA 0.454 4.794 4.340 -0.000 0.000 0.229 88 Q C -0.835 175.115 176.000 -0.083 0.000 0.984 88 Q CA -0.433 55.363 55.803 -0.011 0.000 0.911 88 Q CB 0.493 29.233 28.738 0.004 0.000 1.217 88 Q HN 0.372 nan 8.270 nan 0.000 0.501 89 F N 1.618 121.491 119.950 -0.130 0.000 2.608 89 F HA -0.005 4.522 4.527 -0.001 0.000 0.380 89 F C -0.327 175.287 175.800 -0.311 0.000 1.083 89 F CA 0.152 58.059 58.000 -0.155 0.000 1.266 89 F CB 0.423 39.367 39.000 -0.093 0.000 1.076 89 F HN 0.309 nan 8.300 nan 0.000 0.574 90 I N 8.087 128.306 120.570 -0.584 0.000 2.321 90 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 90 I C -2.098 173.804 176.117 -0.357 0.000 0.998 90 I CA -2.719 58.200 61.300 -0.635 0.000 1.227 90 I CB 0.806 38.367 38.000 -0.732 0.000 1.368 90 I HN 0.371 nan 8.210 nan 0.000 0.466 91 P HA 0.072 nan 4.420 nan 0.000 0.266 91 P C 0.924 178.201 177.300 -0.037 0.000 1.193 91 P CA -0.098 63.024 63.100 0.036 0.000 0.770 91 P CB 0.517 32.222 31.700 0.007 0.000 0.836 92 M N 1.400 121.041 119.600 0.068 0.000 2.460 92 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 92 M C 1.617 177.905 176.300 -0.019 0.000 1.071 92 M CA 1.451 56.762 55.300 0.019 0.000 1.096 92 M CB -1.286 31.362 32.600 0.080 0.000 1.408 92 M HN 0.428 nan 8.290 nan 0.000 0.463 93 E N 0.909 121.097 120.200 -0.020 0.000 2.150 93 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 93 E C 1.822 178.381 176.600 -0.069 0.000 0.985 93 E CA 1.105 57.493 56.400 -0.021 0.000 0.814 93 E CB -0.024 29.673 29.700 -0.004 0.000 0.752 93 E HN 0.532 nan 8.360 nan 0.000 0.466 94 I N -0.252 120.211 120.570 -0.179 0.000 2.364 94 I HA -0.150 4.020 4.170 -0.000 0.000 0.241 94 I C 1.926 177.862 176.117 -0.301 0.000 1.082 94 I CA 0.226 61.275 61.300 -0.418 0.000 1.401 94 I CB -0.194 37.447 38.000 -0.598 0.000 1.126 94 I HN 0.114 nan 8.210 nan 0.000 0.429 95 I N 1.328 121.752 120.570 -0.243 0.000 2.194 95 I HA -0.283 3.887 4.170 -0.000 0.000 0.246 95 I C 2.490 178.572 176.117 -0.058 0.000 1.093 95 I CA 2.096 63.297 61.300 -0.165 0.000 1.355 95 I CB -1.031 36.848 38.000 -0.202 0.000 1.046 95 I HN 0.345 nan 8.210 nan 0.000 0.413 96 S N 0.046 115.726 115.700 -0.034 0.000 2.556 96 S HA 0.279 4.749 4.470 -0.000 0.000 0.216 96 S C 2.008 176.628 174.600 0.034 0.000 0.970 96 S CA 0.288 58.494 58.200 0.009 0.000 0.912 96 S CB 0.201 63.407 63.200 0.010 0.000 0.790 96 S HN 0.328 nan 8.310 nan 0.000 0.504 97 A N 2.944 125.797 122.820 0.056 0.000 1.877 97 A HA 0.168 4.488 4.320 -0.000 0.000 0.216 97 A C -1.274 176.377 177.584 0.112 0.000 1.186 97 A CA 0.537 52.642 52.037 0.112 0.000 0.620 97 A CB -1.853 17.287 19.000 0.234 0.000 0.822 97 A HN 0.540 nan 8.150 nan 0.000 0.443 98 P HA 0.112 nan 4.420 nan 0.000 0.271 98 P C 0.676 177.994 177.300 0.030 0.000 1.218 98 P CA -0.424 62.738 63.100 0.104 0.000 0.780 98 P CB 0.535 32.328 31.700 0.155 0.000 0.901 99 R N 2.111 122.576 120.500 -0.057 0.000 2.113 99 R HA -0.219 4.121 4.340 -0.000 0.000 0.244 99 R C 1.221 177.404 176.300 -0.195 0.000 1.142 99 R CA 1.686 57.672 56.100 -0.190 0.000 0.953 99 R CB -0.288 29.787 30.300 -0.376 0.000 0.860 99 R HN 0.583 nan 8.270 nan 0.000 0.438 100 H N -0.683 118.429 119.070 0.069 0.000 2.539 100 H HA 0.200 4.755 4.556 -0.000 0.000 0.269 100 H C 1.162 176.606 175.328 0.194 0.000 0.980 100 H CA 0.723 56.839 56.048 0.114 0.000 1.152 100 H CB 0.290 30.124 29.762 0.120 0.000 1.407 100 H HN 0.546 nan 8.280 nan 0.000 0.564 101 G N 0.655 109.586 108.800 0.218 0.000 2.593 101 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.237 101 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.237 101 G C -0.617 174.408 174.900 0.208 0.000 1.312 101 G CA -0.083 45.142 45.100 0.209 0.000 0.896 101 G HN 0.359 nan 8.290 nan 0.000 0.574 102 S N -0.087 115.719 115.700 0.176 0.000 2.557 102 S HA 0.691 5.161 4.470 -0.000 0.000 0.291 102 S C 0.136 174.710 174.600 -0.044 0.000 1.116 102 S CA 0.006 58.233 58.200 0.045 0.000 0.992 102 S CB 1.419 64.597 63.200 -0.036 0.000 1.028 102 S HN 1.269 nan 8.310 nan 0.000 0.484 103 I N 0.172 120.639 120.570 -0.172 0.000 2.493 103 I HA 0.723 4.893 4.170 -0.000 0.000 0.298 103 I C -1.177 174.749 176.117 -0.319 0.000 0.998 103 I CA -1.030 60.056 61.300 -0.357 0.000 1.137 103 I CB 1.254 38.971 38.000 -0.472 0.000 1.310 103 I HN 0.503 nan 8.210 nan 0.000 0.445 104 I N 4.874 125.139 120.570 -0.509 0.000 2.498 104 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 104 I C -1.160 174.871 176.117 -0.144 0.000 1.032 104 I CA -0.837 60.214 61.300 -0.416 0.000 1.073 104 I CB 2.149 39.654 38.000 -0.825 0.000 1.251 104 I HN 0.609 nan 8.210 nan 0.000 0.426 105 Y N 5.724 126.032 120.300 0.013 0.000 2.316 105 Y HA 0.396 4.946 4.550 -0.001 0.000 0.331 105 Y C -0.742 175.317 175.900 0.265 0.000 1.083 105 Y CA -0.011 58.189 58.100 0.168 0.000 1.206 105 Y CB 0.589 39.153 38.460 0.174 0.000 1.195 105 Y HN 0.560 nan 8.280 nan 0.000 0.497 106 H N 7.387 126.222 119.070 -0.392 0.000 2.840 106 H HA 0.380 4.936 4.556 0.000 0.000 0.340 106 H C -2.636 172.430 175.328 -0.437 0.000 1.004 106 H CA -2.513 53.385 56.048 -0.250 0.000 1.288 106 H CB 2.171 32.008 29.762 0.124 0.000 1.607 106 H HN 0.430 nan 8.280 nan 0.000 0.522 107 P HA 0.092 nan 4.420 nan 0.000 0.226 107 P C -1.008 176.258 177.300 -0.057 0.000 1.758 107 P CA 0.066 63.003 63.100 -0.272 0.000 0.896 107 P CB -0.235 31.430 31.700 -0.058 0.000 1.784 108 S N -0.673 115.071 115.700 0.074 0.000 2.671 108 S HA 0.474 4.944 4.470 -0.000 0.000 0.277 108 S C -0.429 174.293 174.600 0.204 0.000 1.165 108 S CA -0.962 57.364 58.200 0.210 0.000 0.822 108 S CB 0.856 64.240 63.200 0.306 0.000 1.150 108 S HN -0.029 nan 8.310 nan 0.000 0.479 109 L N 2.106 123.414 121.223 0.141 0.000 2.395 109 L HA 0.306 4.646 4.340 -0.000 0.000 0.268 109 L C -0.300 176.572 176.870 0.003 0.000 1.223 109 L CA -0.425 54.447 54.840 0.054 0.000 1.093 109 L CB -0.620 41.458 42.059 0.032 0.000 1.349 109 L HN 0.511 nan 8.230 nan 0.000 0.427 110 L N 4.996 126.209 121.223 -0.017 0.000 2.559 110 L HA -0.003 4.337 4.340 -0.000 0.000 0.282 110 L C -0.880 175.926 176.870 -0.106 0.000 1.232 110 L CA -0.801 53.968 54.840 -0.119 0.000 0.885 110 L CB 0.380 42.296 42.059 -0.238 0.000 1.131 110 L HN 0.356 nan 8.230 nan 0.000 0.498 111 P HA 0.022 nan 4.420 nan 0.000 0.253 111 P C 0.010 177.213 177.300 -0.162 0.000 1.260 111 P CA 0.219 63.227 63.100 -0.153 0.000 0.800 111 P CB 0.253 31.877 31.700 -0.126 0.000 1.162 112 R N 0.696 121.091 120.500 -0.175 0.000 2.491 112 R HA 0.106 4.446 4.340 -0.000 0.000 0.283 112 R C 0.336 176.511 176.300 -0.207 0.000 1.072 112 R CA -0.304 55.601 56.100 -0.325 0.000 1.048 112 R CB -0.384 29.682 30.300 -0.390 0.000 0.983 112 R HN 0.273 nan 8.270 nan 0.000 0.450 113 H N 0.243 119.307 119.070 -0.011 0.000 2.791 113 H HA -0.173 4.383 4.556 0.000 0.000 0.302 113 H C -0.286 175.079 175.328 0.061 0.000 1.198 113 H CA 0.369 56.429 56.048 0.021 0.000 1.145 113 H CB -1.429 28.403 29.762 0.117 0.000 1.385 113 H HN 0.556 nan 8.280 nan 0.000 0.409 114 R N 0.462 120.962 120.500 0.000 0.000 2.678 114 R HA 0.248 4.588 4.340 -0.000 0.000 0.264 114 R C 1.354 177.589 176.300 -0.109 0.000 0.995 114 R CA 1.456 57.510 56.100 -0.077 0.000 1.098 114 R CB 0.429 30.736 30.300 0.012 0.000 0.949 114 R HN 0.634 nan 8.270 nan 0.000 0.422 115 G N 0.217 109.028 108.800 0.018 0.000 2.710 115 G HA2 0.012 3.972 3.960 -0.000 0.000 0.668 115 G HA3 0.012 3.972 3.960 -0.000 0.000 0.668 115 G C -0.644 174.292 174.900 0.059 0.000 1.320 115 G CA -0.585 44.467 45.100 -0.080 0.000 0.860 115 G HN 0.809 nan 8.290 nan 0.000 0.538 116 A N -0.508 122.318 122.820 0.009 0.000 2.386 116 A HA 0.735 5.055 4.320 -0.000 0.000 0.246 116 A C 1.622 179.248 177.584 0.070 0.000 1.089 116 A CA 1.476 53.529 52.037 0.026 0.000 0.790 116 A CB -0.228 18.791 19.000 0.032 0.000 1.042 116 A HN 2.490 nan 8.150 nan 0.000 0.497 117 S N -1.140 114.549 115.700 -0.019 0.000 3.581 117 S HA -0.224 4.246 4.470 -0.000 0.000 0.354 117 S C 1.175 175.778 174.600 0.004 0.000 1.059 117 S CA 0.942 59.111 58.200 -0.052 0.000 1.060 117 S CB -1.919 61.261 63.200 -0.033 0.000 0.908 117 S HN 1.856 nan 8.310 nan 0.000 0.475 118 A N 0.267 123.069 122.820 -0.029 0.000 2.019 118 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 118 A C 1.789 179.334 177.584 -0.065 0.000 1.164 118 A CA 1.624 53.673 52.037 0.021 0.000 0.644 118 A CB -0.419 18.509 19.000 -0.120 0.000 0.805 118 A HN 0.719 nan 8.150 nan 0.000 0.449 119 I N -0.216 120.284 120.570 -0.116 0.000 2.286 119 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 119 I C 2.079 178.076 176.117 -0.200 0.000 1.104 119 I CA 1.262 62.502 61.300 -0.099 0.000 1.397 119 I CB -0.553 37.414 38.000 -0.054 0.000 1.072 119 I HN 0.270 nan 8.210 nan 0.000 0.417 120 N N 0.675 119.182 118.700 -0.322 0.000 2.069 120 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 120 N C 1.497 176.654 175.510 -0.589 0.000 1.031 120 N CA 1.728 54.446 53.050 -0.553 0.000 0.852 120 N CB -0.448 37.545 38.487 -0.823 0.000 1.018 120 N HN 0.391 nan 8.380 nan 0.000 0.423 121 W N 0.825 121.949 121.300 -0.294 0.000 2.436 121 W HA -0.003 4.657 4.660 0.000 0.000 0.284 121 W C 2.276 178.504 176.519 -0.485 0.000 1.225 121 W CA 0.669 57.825 57.345 -0.315 0.000 1.271 121 W CB -0.766 28.540 29.460 -0.257 0.000 1.114 121 W HN -0.030 nan 8.180 nan 0.000 0.559 122 T N 1.482 115.774 114.554 -0.437 0.000 2.635 122 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 122 T C 1.754 176.432 174.700 -0.036 0.000 1.040 122 T CA 1.719 63.679 62.100 -0.233 0.000 1.156 122 T CB -0.604 68.230 68.868 -0.057 0.000 0.863 122 T HN 0.102 nan 8.240 nan 0.000 0.430 123 L N -0.278 120.883 121.223 -0.103 0.000 2.162 123 L HA 0.150 4.490 4.340 -0.000 0.000 0.205 123 L C 2.442 179.239 176.870 -0.122 0.000 1.086 123 L CA 0.600 55.381 54.840 -0.099 0.000 0.778 123 L CB -0.482 41.487 42.059 -0.151 0.000 0.928 123 L HN 0.215 nan 8.230 nan 0.000 0.446 124 I N -0.393 120.053 120.570 -0.207 0.000 2.248 124 I HA -0.338 3.832 4.170 -0.000 0.000 0.248 124 I C 2.159 178.185 176.117 -0.151 0.000 1.107 124 I CA 1.277 62.446 61.300 -0.218 0.000 1.373 124 I CB -0.333 37.463 38.000 -0.341 0.000 1.055 124 I HN 0.352 nan 8.210 nan 0.000 0.418 125 H N 0.487 119.614 119.070 0.094 0.000 2.539 125 H HA 0.162 4.718 4.556 0.000 0.000 0.267 125 H C 1.464 176.851 175.328 0.099 0.000 0.982 125 H CA 0.772 56.902 56.048 0.136 0.000 1.146 125 H CB 0.033 29.918 29.762 0.204 0.000 1.382 125 H HN 0.424 nan 8.280 nan 0.000 0.577 126 G N 2.292 111.169 108.800 0.129 0.000 2.323 126 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.292 126 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.292 126 G C -0.538 174.430 174.900 0.113 0.000 1.040 126 G CA 0.299 45.458 45.100 0.099 0.000 0.942 126 G HN 0.302 nan 8.290 nan 0.000 0.506 127 D N -0.266 120.215 120.400 0.135 0.000 2.443 127 D HA 0.247 4.887 4.640 -0.000 0.000 0.239 127 D C 1.504 177.852 176.300 0.079 0.000 1.136 127 D CA -0.099 53.977 54.000 0.126 0.000 0.879 127 D CB 0.757 41.659 40.800 0.170 0.000 1.195 127 D HN 0.101 nan 8.370 nan 0.000 0.443 128 K N 1.220 121.656 120.400 0.061 0.000 2.379 128 K HA 0.020 4.340 4.320 -0.000 0.000 0.194 128 K C 0.570 177.182 176.600 0.020 0.000 1.031 128 K CA 0.432 56.742 56.287 0.038 0.000 1.037 128 K CB 0.206 32.725 32.500 0.031 0.000 0.824 128 K HN 0.513 nan 8.250 nan 0.000 0.516 129 K N -0.664 119.751 120.400 0.026 0.000 2.435 129 K HA 0.654 4.974 4.320 -0.000 0.000 0.251 129 K C -0.221 176.398 176.600 0.032 0.000 0.954 129 K CA -0.940 55.349 56.287 0.004 0.000 0.820 129 K CB 2.474 34.969 32.500 -0.008 0.000 1.292 129 K HN -0.075 nan 8.250 nan 0.000 0.436 130 G N -0.488 108.319 108.800 0.012 0.000 2.827 130 G HA2 0.806 4.765 3.960 -0.000 0.000 0.296 130 G HA3 0.806 4.765 3.960 -0.000 0.000 0.296 130 G C -0.757 174.184 174.900 0.068 0.000 1.362 130 G CA -0.507 44.634 45.100 0.068 0.000 0.809 130 G HN 1.034 nan 8.290 nan 0.000 0.522 131 G N -1.875 107.042 108.800 0.195 0.000 2.350 131 G HA2 0.578 4.538 3.960 -0.000 0.000 0.276 131 G HA3 0.578 4.538 3.960 -0.000 0.000 0.276 131 G C -1.304 173.824 174.900 0.379 0.000 1.313 131 G CA 0.086 45.401 45.100 0.358 0.000 0.903 131 G HN 1.859 nan 8.290 nan 0.000 0.490 132 F N -0.886 119.218 119.950 0.258 0.000 2.629 132 F HA 0.928 5.455 4.527 0.000 0.000 0.316 132 F C -0.309 175.544 175.800 0.088 0.000 1.081 132 F CA -1.159 56.891 58.000 0.083 0.000 0.954 132 F CB 1.900 40.928 39.000 0.048 0.000 1.337 132 F HN 0.577 nan 8.300 nan 0.000 0.474 133 S N 2.254 118.069 115.700 0.190 0.000 2.536 133 S HA 0.713 5.183 4.470 -0.000 0.000 0.287 133 S C -1.224 173.579 174.600 0.338 0.000 1.101 133 S CA -0.637 57.664 58.200 0.168 0.000 0.950 133 S CB 1.730 65.019 63.200 0.150 0.000 1.056 133 S HN 0.510 nan 8.310 nan 0.000 0.481 134 I N 3.793 124.536 120.570 0.287 0.000 2.362 134 I HA 0.542 4.712 4.170 -0.000 0.000 0.289 134 I C -0.658 175.531 176.117 0.121 0.000 0.994 134 I CA -0.684 60.738 61.300 0.204 0.000 1.158 134 I CB 0.509 38.591 38.000 0.137 0.000 1.315 134 I HN 0.711 nan 8.210 nan 0.000 0.451 135 F N 3.538 123.441 119.950 -0.078 0.000 2.613 135 F HA 0.681 5.208 4.527 -0.001 0.000 0.314 135 F C -1.589 174.141 175.800 -0.117 0.000 1.075 135 F CA -1.540 56.407 58.000 -0.090 0.000 0.945 135 F CB 0.980 39.981 39.000 0.001 0.000 1.310 135 F HN 0.247 nan 8.300 nan 0.000 0.467 136 W N 2.574 123.955 121.300 0.135 0.000 2.345 136 W HA 0.657 5.317 4.660 0.000 0.000 0.308 136 W C 0.138 176.699 176.519 0.070 0.000 1.273 136 W CA -0.482 56.877 57.345 0.022 0.000 1.243 136 W CB 1.126 30.628 29.460 0.070 0.000 1.260 136 W HN 0.849 nan 8.180 nan 0.000 0.509 137 A N 3.977 126.864 122.820 0.111 0.000 2.511 137 A HA 0.275 4.595 4.320 -0.000 0.000 0.242 137 A C 0.107 177.789 177.584 0.163 0.000 1.069 137 A CA 0.050 52.142 52.037 0.092 0.000 0.763 137 A CB -0.012 18.935 19.000 -0.089 0.000 1.001 137 A HN 0.654 nan 8.150 nan 0.000 0.498 138 D N 0.144 120.650 120.400 0.176 0.000 2.758 138 D HA 0.314 4.954 4.640 -0.000 0.000 0.262 138 D C 0.103 176.477 176.300 0.124 0.000 1.113 138 D CA 0.010 54.085 54.000 0.125 0.000 1.114 138 D CB 0.047 40.921 40.800 0.123 0.000 1.363 138 D HN 0.345 nan 8.370 nan 0.000 0.617 139 D N -1.447 119.039 120.400 0.142 0.000 2.363 139 D HA 0.153 4.793 4.640 -0.000 0.000 0.226 139 D C 0.915 177.396 176.300 0.302 0.000 1.020 139 D CA -0.095 54.050 54.000 0.242 0.000 0.892 139 D CB -0.458 40.431 40.800 0.150 0.000 0.900 139 D HN 0.428 nan 8.370 nan 0.000 0.531 140 G N -0.037 108.892 108.800 0.216 0.000 2.511 140 G HA2 0.459 4.418 3.960 -0.000 0.000 0.316 140 G HA3 0.459 4.418 3.960 -0.000 0.000 0.316 140 G C -0.785 174.275 174.900 0.267 0.000 1.210 140 G CA -0.786 44.426 45.100 0.186 0.000 0.969 140 G HN 0.209 nan 8.290 nan 0.000 0.492 141 L N 1.483 122.821 121.223 0.192 0.000 2.282 141 L HA 0.273 4.613 4.340 -0.000 0.000 0.287 141 L C -0.265 176.638 176.870 0.056 0.000 1.075 141 L CA 0.300 55.259 54.840 0.199 0.000 0.839 141 L CB -0.164 42.015 42.059 0.200 0.000 1.219 141 L HN 0.691 nan 8.230 nan 0.000 0.434 142 D N 2.337 122.733 120.400 -0.006 0.000 2.945 142 D HA -0.176 4.464 4.640 -0.000 0.000 0.225 142 D C 1.249 177.237 176.300 -0.521 0.000 1.158 142 D CA 1.370 55.116 54.000 -0.424 0.000 0.805 142 D CB -0.973 39.578 40.800 -0.416 0.000 1.098 142 D HN 0.788 nan 8.370 nan 0.000 0.426 143 T N -3.646 110.757 114.554 -0.252 0.000 3.040 143 T HA 0.355 4.705 4.350 -0.000 0.000 0.250 143 T C 1.221 175.862 174.700 -0.100 0.000 1.058 143 T CA 0.179 62.178 62.100 -0.169 0.000 0.988 143 T CB 0.657 69.491 68.868 -0.055 0.000 0.993 143 T HN 0.320 nan 8.240 nan 0.000 0.519 144 G N 1.431 110.224 108.800 -0.011 0.000 2.594 144 G HA2 0.353 4.313 3.960 -0.000 0.000 0.243 144 G HA3 0.353 4.313 3.960 -0.000 0.000 0.243 144 G C -0.625 174.413 174.900 0.229 0.000 1.229 144 G CA -0.576 44.668 45.100 0.239 0.000 0.843 144 G HN 0.236 nan 8.290 nan 0.000 0.578 145 D N -0.265 120.298 120.400 0.271 0.000 2.472 145 D HA 0.080 4.720 4.640 -0.000 0.000 0.237 145 D C 0.617 177.162 176.300 0.407 0.000 1.141 145 D CA -0.026 54.137 54.000 0.272 0.000 0.875 145 D CB 0.845 41.789 40.800 0.240 0.000 1.192 145 D HN -0.111 nan 8.370 nan 0.000 0.450 146 L N 2.008 123.389 121.223 0.264 0.000 2.439 146 L HA 0.120 4.460 4.340 -0.000 0.000 0.269 146 L C 1.345 178.366 176.870 0.251 0.000 1.179 146 L CA 0.330 55.310 54.840 0.232 0.000 0.828 146 L CB 0.516 42.647 42.059 0.120 0.000 1.106 146 L HN 0.453 nan 8.230 nan 0.000 0.467 147 L N 2.710 123.995 121.223 0.103 0.000 2.347 147 L HA 0.270 4.610 4.340 -0.000 0.000 0.196 147 L C -0.336 176.568 176.870 0.057 0.000 1.072 147 L CA 0.314 55.176 54.840 0.037 0.000 0.817 147 L CB 0.568 42.436 42.059 -0.318 0.000 1.029 147 L HN 0.601 nan 8.230 nan 0.000 0.478 148 L N -2.531 118.717 121.223 0.043 0.000 2.568 148 L HA 0.583 4.923 4.340 -0.000 0.000 0.257 148 L C -1.004 175.862 176.870 -0.007 0.000 1.024 148 L CA -0.471 54.389 54.840 0.034 0.000 0.854 148 L CB 1.432 43.516 42.059 0.042 0.000 1.460 148 L HN 0.028 nan 8.230 nan 0.000 0.409 149 Q N 0.934 120.683 119.800 -0.086 0.000 2.309 149 Q HA 0.626 4.966 4.340 -0.000 0.000 0.273 149 Q C -1.808 174.023 176.000 -0.283 0.000 1.040 149 Q CA -0.862 54.814 55.803 -0.213 0.000 0.834 149 Q CB 2.171 30.850 28.738 -0.099 0.000 1.345 149 Q HN 0.671 nan 8.270 nan 0.000 0.414 150 K N 2.398 122.476 120.400 -0.535 0.000 2.378 150 K HA 0.409 4.729 4.320 -0.000 0.000 0.252 150 K C -1.284 175.293 176.600 -0.039 0.000 0.931 150 K CA -0.612 55.524 56.287 -0.252 0.000 0.794 150 K CB 2.259 34.624 32.500 -0.224 0.000 1.181 150 K HN 0.709 nan 8.250 nan 0.000 0.425 151 E N 1.214 121.436 120.200 0.037 0.000 2.212 151 E HA 0.516 4.866 4.350 -0.000 0.000 0.270 151 E C -0.917 175.526 176.600 -0.262 0.000 0.956 151 E CA -0.704 55.670 56.400 -0.043 0.000 0.825 151 E CB 1.301 30.973 29.700 -0.047 0.000 1.167 151 E HN 0.765 nan 8.360 nan 0.000 0.400 152 C N 1.327 120.373 119.300 -0.424 0.000 3.090 152 C HA 0.553 5.013 4.460 -0.000 0.000 0.305 152 C C -0.120 174.704 174.990 -0.277 0.000 1.292 152 C CA -0.999 57.659 59.018 -0.599 0.000 1.482 152 C CB 0.992 27.928 27.740 -1.339 0.000 1.897 152 C HN 0.948 nan 8.230 nan 0.000 0.469 153 E N 1.052 121.133 120.200 -0.198 0.000 2.373 153 E HA 0.464 4.814 4.350 -0.000 0.000 0.267 153 E C -0.876 175.680 176.600 -0.074 0.000 1.032 153 E CA -0.168 56.174 56.400 -0.097 0.000 0.889 153 E CB 1.030 30.692 29.700 -0.063 0.000 0.984 153 E HN 0.624 nan 8.360 nan 0.000 0.425 154 V N 6.032 125.929 119.914 -0.028 0.000 2.427 154 V HA 0.267 4.387 4.120 -0.000 0.000 0.286 154 V C 0.246 176.348 176.094 0.013 0.000 1.034 154 V CA -0.563 61.737 62.300 -0.000 0.000 0.893 154 V CB 1.211 33.045 31.823 0.020 0.000 0.982 154 V HN 0.618 nan 8.190 nan 0.000 0.452 155 L N 6.864 128.100 121.223 0.021 0.000 2.360 155 L HA 0.405 4.745 4.340 -0.000 0.000 0.271 155 L C -1.116 175.785 176.870 0.053 0.000 1.057 155 L CA -1.704 53.156 54.840 0.033 0.000 0.803 155 L CB 1.513 43.591 42.059 0.032 0.000 1.207 155 L HN 0.416 nan 8.230 nan 0.000 0.445 156 P HA -0.154 nan 4.420 nan 0.000 0.217 156 P C 0.234 177.657 177.300 0.205 0.000 1.148 156 P CA 1.297 64.464 63.100 0.113 0.000 0.828 156 P CB 0.233 31.982 31.700 0.082 0.000 0.783 157 D N -1.603 118.891 120.400 0.158 0.000 2.395 157 D HA 0.052 4.692 4.640 -0.000 0.000 0.213 157 D C -0.023 176.323 176.300 0.077 0.000 1.110 157 D CA -0.098 54.013 54.000 0.185 0.000 0.835 157 D CB -0.375 40.517 40.800 0.153 0.000 0.965 157 D HN 0.053 nan 8.370 nan 0.000 0.505 158 D N 1.198 121.627 120.400 0.048 0.000 2.506 158 D HA 0.007 4.647 4.640 -0.000 0.000 0.234 158 D C 0.985 177.277 176.300 -0.013 0.000 1.143 158 D CA 0.751 54.766 54.000 0.025 0.000 0.871 158 D CB 0.885 41.701 40.800 0.027 0.000 1.190 158 D HN 0.109 nan 8.370 nan 0.000 0.459 159 T N -2.127 112.425 114.554 -0.003 0.000 2.938 159 T HA 0.353 4.703 4.350 -0.000 0.000 0.285 159 T C 1.426 176.116 174.700 -0.018 0.000 1.028 159 T CA -0.902 61.181 62.100 -0.029 0.000 1.005 159 T CB 0.870 69.733 68.868 -0.008 0.000 1.157 159 T HN 0.010 nan 8.240 nan 0.000 0.550 160 V N 1.279 121.161 119.914 -0.054 0.000 2.282 160 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 160 V C 2.992 179.105 176.094 0.032 0.000 1.057 160 V CA 2.605 64.879 62.300 -0.044 0.000 1.032 160 V CB -1.246 30.506 31.823 -0.119 0.000 0.645 160 V HN 1.012 nan 8.190 nan 0.000 0.447 161 S N 0.194 115.903 115.700 0.016 0.000 2.368 161 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 161 S C 2.160 176.822 174.600 0.104 0.000 1.029 161 S CA 1.895 60.131 58.200 0.059 0.000 0.988 161 S CB -0.503 62.693 63.200 -0.008 0.000 0.838 161 S HN 0.887 nan 8.310 nan 0.000 0.462 162 T N 0.863 115.459 114.554 0.069 0.000 2.812 162 T HA 0.048 4.398 4.350 -0.000 0.000 0.264 162 T C 1.768 176.540 174.700 0.120 0.000 1.042 162 T CA 0.827 62.971 62.100 0.074 0.000 1.140 162 T CB -0.557 68.341 68.868 0.050 0.000 0.870 162 T HN 0.186 nan 8.240 nan 0.000 0.445 163 L N -0.057 121.248 121.223 0.137 0.000 2.046 163 L HA 0.079 4.418 4.340 -0.000 0.000 0.208 163 L C 2.346 179.389 176.870 0.288 0.000 1.077 163 L CA 1.503 56.455 54.840 0.186 0.000 0.747 163 L CB -1.167 40.984 42.059 0.154 0.000 0.896 163 L HN 0.321 nan 8.230 nan 0.000 0.432 164 Y N 0.672 121.055 120.300 0.139 0.000 2.070 164 Y HA -0.280 4.271 4.550 0.001 0.000 0.280 164 Y C 2.465 178.471 175.900 0.176 0.000 1.148 164 Y CA 2.231 60.436 58.100 0.176 0.000 1.125 164 Y CB -0.443 38.091 38.460 0.124 0.000 0.975 164 Y HN 0.339 nan 8.280 nan 0.000 0.492 165 N N 0.349 119.106 118.700 0.094 0.000 2.309 165 N HA -0.147 4.593 4.740 -0.000 0.000 0.182 165 N C 1.855 177.378 175.510 0.022 0.000 1.018 165 N CA 1.634 54.646 53.050 -0.062 0.000 0.876 165 N CB -0.427 38.027 38.487 -0.055 0.000 0.972 165 N HN 0.622 nan 8.380 nan 0.000 0.434 166 R N -1.552 119.011 120.500 0.106 0.000 2.161 166 R HA 0.095 4.435 4.340 -0.000 0.000 0.213 166 R C 1.332 177.780 176.300 0.246 0.000 1.055 166 R CA 0.840 57.027 56.100 0.145 0.000 0.996 166 R CB -0.147 30.236 30.300 0.138 0.000 0.901 166 R HN 0.228 nan 8.270 nan 0.000 0.456 167 F N -0.099 119.906 119.950 0.090 0.000 2.083 167 F HA 0.298 4.824 4.527 -0.001 0.000 0.259 167 F C 1.472 177.363 175.800 0.152 0.000 0.953 167 F CA -0.348 57.731 58.000 0.131 0.000 1.156 167 F CB 0.262 39.359 39.000 0.161 0.000 1.297 167 F HN -0.190 nan 8.300 nan 0.000 0.733 168 L N 0.137 121.521 121.223 0.268 0.000 2.131 168 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 168 L C 2.144 178.986 176.870 -0.046 0.000 1.092 168 L CA 1.550 56.520 54.840 0.217 0.000 0.759 168 L CB -0.730 41.630 42.059 0.501 0.000 0.903 168 L HN 0.303 nan 8.230 nan 0.000 0.435 169 F N 1.942 121.631 119.950 -0.435 0.000 2.039 169 F HA -0.059 4.468 4.527 0.000 0.000 0.294 169 F C -0.394 175.212 175.800 -0.323 0.000 1.130 169 F CA 1.270 58.973 58.000 -0.495 0.000 1.189 169 F CB -1.353 37.101 39.000 -0.910 0.000 0.983 169 F HN -0.042 nan 8.300 nan 0.000 0.471 170 P HA -0.140 nan 4.420 nan 0.000 0.216 170 P C 1.096 178.195 177.300 -0.336 0.000 1.153 170 P CA 1.659 64.638 63.100 -0.203 0.000 0.844 170 P CB -0.148 31.538 31.700 -0.024 0.000 0.787 171 E N -0.207 119.758 120.200 -0.391 0.000 2.158 171 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 171 E C 2.322 178.565 176.600 -0.595 0.000 0.982 171 E CA 1.141 57.288 56.400 -0.422 0.000 0.823 171 E CB -1.141 28.183 29.700 -0.626 0.000 0.766 171 E HN 0.290 nan 8.360 nan 0.000 0.468 172 G N 1.444 109.718 108.800 -0.876 0.000 2.418 172 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 172 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 172 G C 1.767 176.287 174.900 -0.633 0.000 1.158 172 G CA 0.521 44.987 45.100 -1.056 0.000 0.771 172 G HN 0.182 nan 8.290 nan 0.000 0.545 173 I N 0.423 120.532 120.570 -0.769 0.000 2.127 173 I HA -0.186 3.984 4.170 -0.000 0.000 0.241 173 I C 2.830 178.610 176.117 -0.562 0.000 1.075 173 I CA 1.381 62.149 61.300 -0.886 0.000 1.334 173 I CB -0.163 37.257 38.000 -0.967 0.000 1.040 173 I HN 0.087 nan 8.210 nan 0.000 0.405 174 K N 0.608 120.739 120.400 -0.450 0.000 2.063 174 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 174 K C 2.176 178.671 176.600 -0.175 0.000 1.048 174 K CA 1.596 57.698 56.287 -0.308 0.000 0.928 174 K CB -0.573 31.807 32.500 -0.201 0.000 0.713 174 K HN 0.493 nan 8.250 nan 0.000 0.442 175 G N 1.203 109.945 108.800 -0.096 0.000 2.418 175 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 175 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 175 G C 1.478 176.409 174.900 0.053 0.000 1.158 175 G CA 0.841 46.016 45.100 0.125 0.000 0.771 175 G HN 0.205 nan 8.290 nan 0.000 0.545 176 M N 0.180 119.753 119.600 -0.046 0.000 2.132 176 M HA -0.010 4.470 4.480 -0.000 0.000 0.263 176 M C 2.521 178.763 176.300 -0.098 0.000 1.065 176 M CA 1.082 56.351 55.300 -0.051 0.000 1.122 176 M CB -0.054 32.493 32.600 -0.088 0.000 1.365 176 M HN 0.068 nan 8.290 nan 0.000 0.411 177 V N 0.558 120.377 119.914 -0.158 0.000 2.287 177 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 177 V C 2.199 178.255 176.094 -0.063 0.000 1.053 177 V CA 2.139 64.360 62.300 -0.132 0.000 1.027 177 V CB -0.963 30.710 31.823 -0.249 0.000 0.646 177 V HN 0.570 nan 8.190 nan 0.000 0.447 178 Q N -0.265 119.501 119.800 -0.057 0.000 2.096 178 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 178 Q C 2.426 178.421 176.000 -0.008 0.000 0.982 178 Q CA 1.845 57.642 55.803 -0.012 0.000 0.850 178 Q CB -0.464 28.278 28.738 0.007 0.000 0.901 178 Q HN 0.688 nan 8.270 nan 0.000 0.422 179 A N 0.311 123.115 122.820 -0.027 0.000 1.883 179 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 179 A C 2.330 179.853 177.584 -0.101 0.000 1.186 179 A CA 1.564 53.559 52.037 -0.070 0.000 0.624 179 A CB -0.759 18.177 19.000 -0.106 0.000 0.822 179 A HN 0.230 nan 8.150 nan 0.000 0.444 180 V N -0.249 119.605 119.914 -0.101 0.000 2.427 180 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 180 V C 2.591 178.637 176.094 -0.079 0.000 1.051 180 V CA 2.180 64.396 62.300 -0.139 0.000 1.048 180 V CB -0.836 30.889 31.823 -0.164 0.000 0.666 180 V HN 0.608 nan 8.190 nan 0.000 0.456 181 R N -0.214 120.302 120.500 0.027 0.000 2.083 181 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 181 R C 2.310 178.636 176.300 0.045 0.000 1.137 181 R CA 1.676 57.844 56.100 0.113 0.000 0.951 181 R CB -0.325 30.056 30.300 0.136 0.000 0.851 181 R HN 0.434 nan 8.270 nan 0.000 0.434 182 L N 0.258 121.492 121.223 0.018 0.000 2.042 182 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 182 L C 2.390 179.255 176.870 -0.007 0.000 1.076 182 L CA 1.322 56.175 54.840 0.022 0.000 0.749 182 L CB -0.361 41.719 42.059 0.034 0.000 0.893 182 L HN 0.274 nan 8.230 nan 0.000 0.432 183 I N -0.243 120.294 120.570 -0.055 0.000 2.226 183 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 183 I C 2.807 178.784 176.117 -0.234 0.000 1.100 183 I CA 1.154 62.389 61.300 -0.107 0.000 1.374 183 I CB -0.521 37.386 38.000 -0.156 0.000 1.057 183 I HN 0.211 nan 8.210 nan 0.000 0.413 184 A N 0.540 123.196 122.820 -0.273 0.000 1.940 184 A HA -0.233 4.086 4.320 -0.000 0.000 0.219 184 A C 2.089 179.482 177.584 -0.319 0.000 1.176 184 A CA 1.783 53.569 52.037 -0.419 0.000 0.631 184 A CB -0.581 18.033 19.000 -0.643 0.000 0.814 184 A HN 0.501 nan 8.150 nan 0.000 0.446 185 E N -1.478 118.642 120.200 -0.133 0.000 2.502 185 E HA 0.260 4.610 4.350 -0.000 0.000 0.194 185 E C 1.055 177.655 176.600 -0.001 0.000 1.062 185 E CA 0.223 56.617 56.400 -0.010 0.000 0.867 185 E CB -0.151 29.591 29.700 0.069 0.000 0.888 185 E HN 0.739 nan 8.360 nan 0.000 0.510 186 G N 2.120 110.904 108.800 -0.026 0.000 2.198 186 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 186 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 186 G C 0.614 175.537 174.900 0.039 0.000 1.025 186 G CA 0.382 45.489 45.100 0.012 0.000 0.769 186 G HN 0.081 nan 8.290 nan 0.000 0.507 187 K N -0.538 119.891 120.400 0.049 0.000 2.506 187 K HA 0.540 4.860 4.320 -0.000 0.000 0.204 187 K C 0.937 177.593 176.600 0.094 0.000 1.045 187 K CA 0.405 56.730 56.287 0.064 0.000 1.074 187 K CB 0.881 33.414 32.500 0.056 0.000 0.842 187 K HN 0.777 nan 8.250 nan 0.000 0.514 188 A N 3.319 126.222 122.820 0.138 0.000 2.454 188 A HA 0.396 4.716 4.320 -0.000 0.000 0.260 188 A C -2.123 175.622 177.584 0.267 0.000 1.106 188 A CA -0.809 51.361 52.037 0.222 0.000 0.780 188 A CB -0.230 18.986 19.000 0.361 0.000 1.044 188 A HN -0.027 nan 8.150 nan 0.000 0.498 189 P HA 0.421 nan 4.420 nan 0.000 0.274 189 P C -0.664 176.850 177.300 0.357 0.000 1.246 189 P CA -0.325 62.904 63.100 0.215 0.000 0.795 189 P CB 0.585 32.375 31.700 0.150 0.000 1.006 190 R N 1.279 121.914 120.500 0.224 0.000 2.451 190 R HA 0.498 4.838 4.340 -0.000 0.000 0.307 190 R C -0.953 175.433 176.300 0.143 0.000 0.965 190 R CA -0.596 55.636 56.100 0.220 0.000 0.865 190 R CB 0.997 31.299 30.300 0.004 0.000 1.174 190 R HN 0.424 nan 8.270 nan 0.000 0.455 191 L N 4.615 125.938 121.223 0.167 0.000 2.366 191 L HA 0.410 4.750 4.340 -0.000 0.000 0.266 191 L C -2.364 174.558 176.870 0.087 0.000 1.010 191 L CA -2.259 52.641 54.840 0.101 0.000 0.879 191 L CB 1.602 43.714 42.059 0.089 0.000 1.228 191 L HN 0.228 nan 8.230 nan 0.000 0.439 192 P HA -0.012 nan 4.420 nan 0.000 0.264 192 P C -0.653 176.656 177.300 0.015 0.000 1.183 192 P CA 0.091 63.213 63.100 0.037 0.000 0.763 192 P CB 0.448 32.158 31.700 0.017 0.000 0.807 193 Q N 4.392 124.190 119.800 -0.003 0.000 2.313 193 Q HA 0.169 4.509 4.340 -0.000 0.000 0.266 193 Q C -1.656 174.323 176.000 -0.036 0.000 0.989 193 Q CA -1.443 54.339 55.803 -0.035 0.000 0.890 193 Q CB -0.274 28.416 28.738 -0.080 0.000 1.200 193 Q HN 0.402 nan 8.270 nan 0.000 0.396 194 P HA -0.006 nan 4.420 nan 0.000 0.272 194 P C 0.022 177.294 177.300 -0.047 0.000 1.223 194 P CA -0.125 62.953 63.100 -0.036 0.000 0.784 194 P CB 0.919 32.599 31.700 -0.034 0.000 0.923 195 E N 0.437 120.611 120.200 -0.043 0.000 2.107 195 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 195 E C 0.542 177.111 176.600 -0.052 0.000 0.982 195 E CA 0.771 57.142 56.400 -0.047 0.000 0.809 195 E CB -0.063 29.614 29.700 -0.039 0.000 0.756 195 E HN 0.640 nan 8.360 nan 0.000 0.459 196 E N 0.115 120.288 120.200 -0.046 0.000 2.417 196 E HA 0.094 4.444 4.350 -0.000 0.000 0.261 196 E C 0.597 177.161 176.600 -0.060 0.000 1.000 196 E CA 0.797 57.168 56.400 -0.047 0.000 0.919 196 E CB 0.082 29.759 29.700 -0.038 0.000 0.955 196 E HN 0.308 nan 8.360 nan 0.000 0.455 197 G N 2.594 111.353 108.800 -0.068 0.000 2.159 197 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.256 197 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.256 197 G C 0.261 175.090 174.900 -0.119 0.000 0.977 197 G CA -0.008 45.038 45.100 -0.090 0.000 0.652 197 G HN 0.884 nan 8.290 nan 0.000 0.531 198 A N 0.316 123.075 122.820 -0.102 0.000 2.440 198 A HA 0.741 5.061 4.320 -0.000 0.000 0.251 198 A C 0.803 178.320 177.584 -0.113 0.000 1.089 198 A CA 1.358 53.329 52.037 -0.110 0.000 0.779 198 A CB 0.361 19.310 19.000 -0.085 0.000 1.022 198 A HN 1.909 nan 8.150 nan 0.000 0.492 199 T N -0.654 113.821 114.554 -0.132 0.000 2.883 199 T HA 0.607 4.957 4.350 -0.000 0.000 0.301 199 T C -1.085 173.599 174.700 -0.027 0.000 1.158 199 T CA -0.513 61.521 62.100 -0.110 0.000 1.007 199 T CB 1.315 70.059 68.868 -0.206 0.000 1.186 199 T HN 0.885 nan 8.240 nan 0.000 0.499 200 Y N 0.514 120.736 120.300 -0.131 0.000 2.457 200 Y HA 0.647 5.197 4.550 -0.000 0.000 0.343 200 Y C -1.380 174.397 175.900 -0.204 0.000 0.994 200 Y CA -0.689 57.336 58.100 -0.124 0.000 1.031 200 Y CB 1.903 40.298 38.460 -0.108 0.000 1.246 200 Y HN 0.905 nan 8.280 nan 0.000 0.449 201 E N 2.751 122.307 120.200 -1.072 0.000 2.356 201 E HA 0.626 4.976 4.350 -0.000 0.000 0.275 201 E C -0.499 175.467 176.600 -1.057 0.000 0.904 201 E CA -0.739 55.010 56.400 -1.087 0.000 0.757 201 E CB 2.004 30.668 29.700 -1.728 0.000 1.232 201 E HN 0.806 nan 8.360 nan 0.000 0.442 202 G N 0.731 109.238 108.800 -0.488 0.000 2.531 202 G HA2 0.454 4.413 3.960 -0.000 0.000 0.281 202 G HA3 0.454 4.413 3.960 -0.000 0.000 0.281 202 G C -0.382 174.591 174.900 0.121 0.000 1.382 202 G CA -0.827 44.209 45.100 -0.108 0.000 1.045 202 G HN 0.571 nan 8.290 nan 0.000 0.533 203 I N -0.698 119.956 120.570 0.140 0.000 2.692 203 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 203 I C 0.011 176.249 176.117 0.202 0.000 1.159 203 I CA -0.157 61.232 61.300 0.149 0.000 1.423 203 I CB 1.164 39.221 38.000 0.094 0.000 1.380 203 I HN 0.359 nan 8.210 nan 0.000 0.580 204 Q N 7.217 127.098 119.800 0.135 0.000 2.466 204 Q HA 0.282 4.622 4.340 -0.000 0.000 0.242 204 Q C -1.301 174.707 176.000 0.013 0.000 1.046 204 Q CA -0.637 55.205 55.803 0.064 0.000 0.841 204 Q CB 0.559 29.189 28.738 -0.179 0.000 1.193 204 Q HN 0.361 nan 8.270 nan 0.000 0.508 205 K N 2.002 122.442 120.400 0.067 0.000 2.090 205 K HA 0.138 4.458 4.320 -0.000 0.000 0.250 205 K C 0.636 177.284 176.600 0.079 0.000 1.004 205 K CA -0.499 55.824 56.287 0.059 0.000 0.919 205 K CB 0.859 33.405 32.500 0.077 0.000 1.045 205 K HN 0.360 nan 8.250 nan 0.000 0.471 206 K N 1.606 122.044 120.400 0.063 0.000 2.089 206 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 206 K C 1.673 178.432 176.600 0.265 0.000 1.048 206 K CA 2.023 58.364 56.287 0.091 0.000 0.926 206 K CB -0.148 32.329 32.500 -0.039 0.000 0.714 206 K HN 0.557 nan 8.250 nan 0.000 0.448 207 E N -0.274 120.055 120.200 0.215 0.000 2.085 207 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 207 E C 1.418 178.243 176.600 0.376 0.000 0.994 207 E CA 2.071 58.670 56.400 0.332 0.000 0.801 207 E CB -0.463 29.358 29.700 0.202 0.000 0.743 207 E HN 0.537 nan 8.360 nan 0.000 0.453 208 T N -2.715 112.001 114.554 0.270 0.000 3.148 208 T HA 0.315 4.665 4.350 -0.000 0.000 0.253 208 T C 1.361 176.258 174.700 0.329 0.000 1.134 208 T CA 0.413 62.669 62.100 0.260 0.000 1.051 208 T CB 0.216 69.237 68.868 0.254 0.000 0.959 208 T HN 0.172 nan 8.240 nan 0.000 0.525 209 A N 0.756 123.763 122.820 0.313 0.000 2.278 209 A HA 0.315 4.635 4.320 -0.000 0.000 0.212 209 A C 1.009 178.696 177.584 0.172 0.000 1.213 209 A CA -0.383 51.825 52.037 0.285 0.000 0.840 209 A CB -0.366 18.707 19.000 0.122 0.000 0.866 209 A HN 0.532 nan 8.150 nan 0.000 0.489 210 K N 0.818 121.079 120.400 -0.232 0.000 2.489 210 K HA 0.191 4.511 4.320 -0.000 0.000 0.278 210 K C -0.653 175.550 176.600 -0.660 0.000 1.000 210 K CA -0.000 55.673 56.287 -1.024 0.000 1.012 210 K CB 0.120 32.027 32.500 -0.989 0.000 0.903 210 K HN 0.366 nan 8.250 nan 0.000 0.485 211 I N 3.861 123.964 120.570 -0.779 0.000 2.496 211 I HA -0.056 4.113 4.170 -0.000 0.000 0.285 211 I C 0.378 175.922 176.117 -0.955 0.000 1.080 211 I CA -0.267 60.467 61.300 -0.944 0.000 1.404 211 I CB 0.612 37.953 38.000 -1.098 0.000 1.403 211 I HN 0.588 nan 8.210 nan 0.000 0.539 212 N N 5.953 124.074 118.700 -0.964 0.000 2.439 212 N HA 0.114 4.854 4.740 -0.000 0.000 0.249 212 N C 0.018 175.205 175.510 -0.538 0.000 1.003 212 N CA -0.362 52.316 53.050 -0.620 0.000 0.942 212 N CB 0.466 38.635 38.487 -0.530 0.000 1.115 212 N HN 0.464 nan 8.380 nan 0.000 0.505 213 W N 1.046 122.244 121.300 -0.170 0.000 2.937 213 W HA 0.059 4.717 4.660 -0.003 0.000 0.245 213 W C 0.666 177.149 176.519 -0.060 0.000 1.306 213 W CA -0.342 56.953 57.345 -0.082 0.000 1.470 213 W CB 0.329 29.772 29.460 -0.029 0.000 1.132 213 W HN 0.508 nan 8.180 nan 0.000 0.675 214 D N 1.007 121.450 120.400 0.071 0.000 3.057 214 D HA 0.086 4.726 4.640 -0.000 0.000 0.246 214 D C -0.289 175.994 176.300 -0.028 0.000 1.238 214 D CA 0.339 54.358 54.000 0.031 0.000 0.949 214 D CB -0.440 40.369 40.800 0.014 0.000 1.086 214 D HN 0.149 nan 8.370 nan 0.000 0.487 215 Q N 0.209 119.997 119.800 -0.020 0.000 2.511 215 Q HA 0.427 4.767 4.340 -0.000 0.000 0.289 215 Q C -2.657 173.341 176.000 -0.004 0.000 1.021 215 Q CA -2.194 53.587 55.803 -0.037 0.000 0.785 215 Q CB 2.006 30.694 28.738 -0.082 0.000 1.472 215 Q HN 0.032 nan 8.270 nan 0.000 0.411 216 P HA -0.028 nan 4.420 nan 0.000 0.269 216 P C -0.113 177.218 177.300 0.050 0.000 1.215 216 P CA 0.290 63.403 63.100 0.021 0.000 0.780 216 P CB 0.485 32.197 31.700 0.020 0.000 0.898 217 A N 2.064 124.926 122.820 0.069 0.000 1.927 217 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 217 A C 2.161 179.797 177.584 0.088 0.000 1.185 217 A CA 2.222 54.308 52.037 0.083 0.000 0.639 217 A CB -1.444 17.590 19.000 0.056 0.000 0.820 217 A HN 0.697 nan 8.150 nan 0.000 0.451 218 E N -0.420 119.824 120.200 0.074 0.000 2.110 218 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 218 E C 2.103 178.778 176.600 0.126 0.000 0.988 218 E CA 1.043 57.506 56.400 0.105 0.000 0.804 218 E CB -0.261 29.484 29.700 0.076 0.000 0.745 218 E HN 0.571 nan 8.360 nan 0.000 0.458 219 A N 0.849 123.717 122.820 0.079 0.000 1.898 219 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 219 A C 2.133 179.756 177.584 0.065 0.000 1.181 219 A CA 1.044 53.116 52.037 0.058 0.000 0.620 219 A CB -0.486 18.526 19.000 0.019 0.000 0.819 219 A HN 0.314 nan 8.150 nan 0.000 0.442 220 I N -1.209 119.391 120.570 0.050 0.000 2.179 220 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 220 I C 2.527 178.709 176.117 0.109 0.000 1.088 220 I CA 1.808 63.122 61.300 0.023 0.000 1.357 220 I CB -0.549 37.448 38.000 -0.005 0.000 1.051 220 I HN 0.568 nan 8.210 nan 0.000 0.409 221 H N 1.855 120.948 119.070 0.037 0.000 2.319 221 H HA -0.200 4.356 4.556 -0.000 0.000 0.297 221 H C 2.002 177.348 175.328 0.030 0.000 1.097 221 H CA 2.156 58.224 56.048 0.033 0.000 1.285 221 H CB -0.152 29.624 29.762 0.022 0.000 1.368 221 H HN 0.215 nan 8.280 nan 0.000 0.495 222 N N -0.110 118.547 118.700 -0.071 0.000 2.188 222 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 222 N C 1.961 177.393 175.510 -0.130 0.000 1.018 222 N CA 1.109 54.069 53.050 -0.150 0.000 0.858 222 N CB -0.686 37.788 38.487 -0.022 0.000 0.989 222 N HN 0.571 nan 8.380 nan 0.000 0.426 223 W N 1.777 122.949 121.300 -0.213 0.000 2.355 223 W HA -0.042 4.617 4.660 -0.002 0.000 0.309 223 W C 1.678 178.056 176.519 -0.235 0.000 1.206 223 W CA 0.776 57.974 57.345 -0.245 0.000 1.284 223 W CB -0.274 29.031 29.460 -0.258 0.000 1.145 223 W HN -0.012 nan 8.180 nan 0.000 0.502 224 I N 1.191 121.726 120.570 -0.058 0.000 2.202 224 I HA -0.356 3.814 4.170 -0.000 0.000 0.242 224 I C 2.765 178.779 176.117 -0.172 0.000 1.091 224 I CA 1.948 63.194 61.300 -0.090 0.000 1.368 224 I CB -0.640 37.388 38.000 0.045 0.000 1.058 224 I HN -0.050 nan 8.210 nan 0.000 0.410 225 R N 1.333 121.697 120.500 -0.226 0.000 2.148 225 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 225 R C 1.984 178.145 176.300 -0.231 0.000 1.088 225 R CA 1.474 57.450 56.100 -0.207 0.000 0.985 225 R CB -0.936 29.184 30.300 -0.300 0.000 0.880 225 R HN 0.322 nan 8.270 nan 0.000 0.451 226 G N 0.422 109.021 108.800 -0.335 0.000 2.848 226 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.208 226 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.208 226 G C 0.595 175.176 174.900 -0.532 0.000 1.152 226 G CA -0.108 44.743 45.100 -0.416 0.000 0.789 226 G HN 0.341 nan 8.290 nan 0.000 0.531 227 N N 0.364 118.783 118.700 -0.468 0.000 2.241 227 N HA 0.056 4.796 4.740 -0.000 0.000 0.238 227 N C -1.192 174.237 175.510 -0.135 0.000 1.244 227 N CA -0.136 52.675 53.050 -0.399 0.000 0.880 227 N CB 1.281 39.439 38.487 -0.548 0.000 1.179 227 N HN 0.146 nan 8.380 nan 0.000 0.513 228 D N 0.737 121.102 120.400 -0.059 0.000 2.414 228 D HA 0.244 4.884 4.640 -0.000 0.000 0.232 228 D C 0.480 176.787 176.300 0.013 0.000 1.070 228 D CA -0.188 53.892 54.000 0.134 0.000 0.839 228 D CB 1.315 42.219 40.800 0.173 0.000 1.079 228 D HN -0.132 nan 8.370 nan 0.000 0.521 229 K N 1.425 121.811 120.400 -0.024 0.000 2.352 229 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 229 K C 0.154 176.816 176.600 0.103 0.000 1.038 229 K CA 0.105 56.385 56.287 -0.011 0.000 1.023 229 K CB 1.061 33.413 32.500 -0.246 0.000 0.840 229 K HN 0.186 nan 8.250 nan 0.000 0.519 230 V N 2.997 122.911 119.914 -0.001 0.000 2.459 230 V HA 0.154 4.274 4.120 -0.000 0.000 0.295 230 V C -1.908 174.133 176.094 -0.089 0.000 1.029 230 V CA -1.480 60.807 62.300 -0.023 0.000 0.874 230 V CB 1.800 33.589 31.823 -0.057 0.000 0.985 230 V HN 0.028 nan 8.190 nan 0.000 0.438 231 P HA 0.200 nan 4.420 nan 0.000 0.251 231 P C 0.536 177.868 177.300 0.053 0.000 1.223 231 P CA 0.679 63.774 63.100 -0.008 0.000 0.796 231 P CB 0.660 32.349 31.700 -0.018 0.000 1.068 232 G N 0.320 109.147 108.800 0.046 0.000 3.445 232 G HA2 0.155 4.114 3.960 -0.000 0.000 0.686 232 G HA3 0.155 4.114 3.960 -0.000 0.000 0.686 232 G C -0.196 174.698 174.900 -0.011 0.000 1.113 232 G CA -0.508 44.613 45.100 0.036 0.000 0.974 232 G HN 0.380 nan 8.290 nan 0.000 0.492 233 A N 4.011 126.761 122.820 -0.116 0.000 2.425 233 A HA 0.782 5.102 4.320 -0.000 0.000 0.249 233 A C 0.601 178.149 177.584 -0.060 0.000 1.084 233 A CA 0.696 52.706 52.037 -0.045 0.000 0.781 233 A CB 0.354 19.310 19.000 -0.074 0.000 1.019 233 A HN 2.038 nan 8.150 nan 0.000 0.490 234 W N 0.440 121.606 121.300 -0.225 0.000 3.042 234 W HA 0.763 5.429 4.660 0.010 0.000 0.342 234 W C -1.077 175.277 176.519 -0.274 0.000 1.240 234 W CA -0.273 56.861 57.345 -0.353 0.000 1.166 234 W CB 0.932 30.250 29.460 -0.236 0.000 1.469 234 W HN 0.831 nan 8.180 nan 0.000 0.579 235 T N 0.250 114.767 114.554 -0.062 0.000 2.769 235 T HA 0.237 4.587 4.350 -0.000 0.000 0.306 235 T C -1.642 173.188 174.700 0.217 0.000 1.400 235 T CA -0.449 61.642 62.100 -0.016 0.000 1.007 235 T CB 1.981 70.951 68.868 0.171 0.000 1.392 235 T HN 0.445 nan 8.240 nan 0.000 0.500 236 E N 0.801 121.126 120.200 0.207 0.000 2.227 236 E HA 0.625 4.975 4.350 -0.000 0.000 0.282 236 E C -0.794 175.886 176.600 0.134 0.000 1.015 236 E CA -0.648 55.866 56.400 0.190 0.000 0.823 236 E CB 1.649 31.456 29.700 0.179 0.000 1.081 236 E HN 0.710 nan 8.360 nan 0.000 0.396 237 A N 1.310 124.208 122.820 0.129 0.000 2.589 237 A HA 0.366 4.686 4.320 -0.000 0.000 0.296 237 A C -0.336 177.343 177.584 0.159 0.000 1.062 237 A CA -0.649 51.457 52.037 0.116 0.000 0.686 237 A CB 0.808 19.864 19.000 0.095 0.000 1.282 237 A HN 0.788 nan 8.150 nan 0.000 0.404 238 C N 1.852 121.254 119.300 0.170 0.000 3.886 238 C HA -0.122 4.338 4.460 -0.000 0.000 0.295 238 C C 0.959 176.045 174.990 0.159 0.000 1.411 238 C CA 1.447 60.588 59.018 0.204 0.000 2.059 238 C CB -2.820 25.119 27.740 0.332 0.000 1.329 238 C HN 1.220 nan 8.230 nan 0.000 0.670 239 E N -1.832 118.440 120.200 0.122 0.000 2.586 239 E HA -0.297 4.053 4.350 -0.000 0.000 0.259 239 E C 0.268 176.925 176.600 0.095 0.000 1.107 239 E CA 1.406 57.864 56.400 0.097 0.000 0.754 239 E CB -1.057 28.692 29.700 0.080 0.000 1.335 239 E HN 1.026 nan 8.360 nan 0.000 0.411 240 Q N -1.120 118.749 119.800 0.114 0.000 2.590 240 Q HA 0.532 4.872 4.340 -0.000 0.000 0.295 240 Q C -1.265 174.800 176.000 0.109 0.000 0.973 240 Q CA -1.243 54.618 55.803 0.097 0.000 0.768 240 Q CB 1.445 30.240 28.738 0.094 0.000 1.479 240 Q HN -0.026 nan 8.270 nan 0.000 0.419 241 K N 1.604 122.045 120.400 0.067 0.000 2.267 241 K HA 0.424 4.744 4.320 -0.000 0.000 0.282 241 K C -0.851 175.775 176.600 0.043 0.000 1.078 241 K CA -0.195 56.133 56.287 0.068 0.000 0.903 241 K CB 0.664 33.098 32.500 -0.109 0.000 1.111 241 K HN 0.406 nan 8.250 nan 0.000 0.475 242 L N 2.523 123.775 121.223 0.047 0.000 2.317 242 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 242 L C 0.092 176.821 176.870 -0.235 0.000 1.024 242 L CA -0.691 54.129 54.840 -0.033 0.000 0.810 242 L CB 1.843 43.910 42.059 0.013 0.000 1.240 242 L HN 0.517 nan 8.230 nan 0.000 0.427 243 T N 2.759 117.206 114.554 -0.179 0.000 2.824 243 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 243 T C -0.532 173.981 174.700 -0.312 0.000 0.995 243 T CA -0.221 61.687 62.100 -0.319 0.000 1.009 243 T CB 0.780 69.490 68.868 -0.262 0.000 0.955 243 T HN 0.180 nan 8.240 nan 0.000 0.452 244 F N 2.433 122.120 119.950 -0.438 0.000 2.469 244 F HA 0.660 5.187 4.527 0.001 0.000 0.332 244 F C -0.311 175.154 175.800 -0.559 0.000 1.103 244 F CA -1.154 56.641 58.000 -0.342 0.000 0.979 244 F CB 1.357 40.290 39.000 -0.111 0.000 1.137 244 F HN 0.473 nan 8.300 nan 0.000 0.463 245 F N 0.411 120.493 119.950 0.219 0.000 2.620 245 F HA 0.351 4.876 4.527 -0.002 0.000 0.320 245 F C -0.176 175.666 175.800 0.069 0.000 1.069 245 F CA -1.288 56.775 58.000 0.105 0.000 0.953 245 F CB 1.438 40.483 39.000 0.075 0.000 1.322 245 F HN 0.400 nan 8.300 nan 0.000 0.479 246 N N 1.104 119.969 118.700 0.275 0.000 2.671 246 N HA -0.196 4.544 4.740 -0.000 0.000 0.261 246 N C -0.642 174.946 175.510 0.129 0.000 1.053 246 N CA 0.432 53.575 53.050 0.156 0.000 0.732 246 N CB -0.994 37.567 38.487 0.123 0.000 0.887 246 N HN 0.522 nan 8.380 nan 0.000 0.546 247 S N -0.386 115.405 115.700 0.152 0.000 2.584 247 S HA 0.615 5.085 4.470 -0.000 0.000 0.273 247 S C 0.268 175.033 174.600 0.276 0.000 1.311 247 S CA 0.044 58.366 58.200 0.202 0.000 1.034 247 S CB 1.470 64.844 63.200 0.291 0.000 0.939 247 S HN 0.404 nan 8.310 nan 0.000 0.513 248 T N 3.546 118.166 114.554 0.110 0.000 2.916 248 T HA 0.457 4.806 4.350 -0.000 0.000 0.305 248 T C 0.406 174.896 174.700 -0.351 0.000 1.119 248 T CA -0.664 61.380 62.100 -0.093 0.000 1.008 248 T CB 0.891 69.740 68.868 -0.032 0.000 1.129 248 T HN 0.568 nan 8.240 nan 0.000 0.480 249 L N 2.570 123.465 121.223 -0.548 0.000 2.592 249 L HA 0.309 4.649 4.340 -0.000 0.000 0.227 249 L C 1.149 177.912 176.870 -0.178 0.000 1.127 249 L CA -0.053 54.574 54.840 -0.355 0.000 0.884 249 L CB -0.017 41.826 42.059 -0.360 0.000 1.065 249 L HN 0.518 nan 8.230 nan 0.000 0.457 250 N N 1.225 119.843 118.700 -0.136 0.000 2.406 250 N HA -0.031 4.709 4.740 -0.000 0.000 0.269 250 N C 0.610 176.078 175.510 -0.071 0.000 1.210 250 N CA 0.286 53.289 53.050 -0.077 0.000 0.966 250 N CB 0.526 38.983 38.487 -0.050 0.000 1.293 250 N HN 0.105 nan 8.380 nan 0.000 0.491 251 T N -0.784 113.730 114.554 -0.068 0.000 3.266 251 T HA 0.133 4.483 4.350 -0.000 0.000 0.278 251 T C 0.534 175.209 174.700 -0.041 0.000 1.010 251 T CA -0.674 61.388 62.100 -0.064 0.000 0.909 251 T CB -0.327 68.489 68.868 -0.086 0.000 1.122 251 T HN 0.244 nan 8.240 nan 0.000 0.536 252 S N 1.156 116.838 115.700 -0.031 0.000 2.575 252 S HA 0.390 4.860 4.470 -0.000 0.000 0.295 252 S C 1.789 176.380 174.600 -0.014 0.000 1.267 252 S CA 1.055 59.244 58.200 -0.018 0.000 1.074 252 S CB -0.778 62.413 63.200 -0.014 0.000 0.829 252 S HN 1.437 nan 8.310 nan 0.000 0.497 253 G N 3.306 112.101 108.800 -0.008 0.000 2.184 253 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.264 253 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.264 253 G C -0.147 174.751 174.900 -0.004 0.000 0.975 253 G CA 0.317 45.415 45.100 -0.003 0.000 0.642 253 G HN 0.703 nan 8.290 nan 0.000 0.536 254 L N 0.802 122.018 121.223 -0.011 0.000 2.371 254 L HA 0.661 5.001 4.340 -0.000 0.000 0.272 254 L C 0.832 177.701 176.870 -0.001 0.000 1.124 254 L CA -0.724 54.107 54.840 -0.014 0.000 0.816 254 L CB 1.633 43.669 42.059 -0.037 0.000 1.129 254 L HN 0.592 nan 8.230 nan 0.000 0.448 255 V N 1.030 120.948 119.914 0.008 0.000 2.680 255 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 255 V C -2.347 173.770 176.094 0.038 0.000 1.052 255 V CA -1.702 60.615 62.300 0.028 0.000 0.908 255 V CB 1.736 33.576 31.823 0.029 0.000 1.001 255 V HN 0.733 nan 8.190 nan 0.000 0.431 256 P HA 0.364 nan 4.420 nan 0.000 0.220 256 P C -0.356 176.996 177.300 0.087 0.000 1.806 256 P CA 0.215 63.383 63.100 0.112 0.000 0.976 256 P CB -0.103 31.766 31.700 0.281 0.000 1.952 257 E N 0.291 120.522 120.200 0.053 0.000 2.199 257 E HA 0.639 4.989 4.350 -0.000 0.000 0.269 257 E C 0.379 177.002 176.600 0.038 0.000 0.899 257 E CA -0.750 55.674 56.400 0.040 0.000 0.772 257 E CB 2.122 31.839 29.700 0.028 0.000 1.155 257 E HN 0.334 nan 8.360 nan 0.000 0.408 258 G N 2.732 111.552 108.800 0.034 0.000 2.564 258 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.139 258 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.139 258 G C -1.561 173.354 174.900 0.024 0.000 1.147 258 G CA -0.708 44.416 45.100 0.041 0.000 1.031 258 G HN 0.425 nan 8.290 nan 0.000 0.482 259 D N 1.606 122.036 120.400 0.051 0.000 2.344 259 D HA 0.642 5.282 4.640 -0.000 0.000 0.239 259 D C 0.658 176.995 176.300 0.060 0.000 1.064 259 D CA 0.425 54.403 54.000 -0.037 0.000 0.829 259 D CB 1.540 42.258 40.800 -0.137 0.000 1.129 259 D HN 0.696 nan 8.370 nan 0.000 0.506 260 A N 2.274 125.096 122.820 0.002 0.000 2.483 260 A HA 0.271 4.591 4.320 -0.000 0.000 0.238 260 A C -0.275 177.423 177.584 0.191 0.000 1.070 260 A CA -0.016 52.060 52.037 0.066 0.000 0.770 260 A CB 0.250 19.260 19.000 0.018 0.000 1.008 260 A HN 0.467 nan 8.150 nan 0.000 0.497 261 L N 4.583 125.905 121.223 0.166 0.000 2.353 261 L HA 0.476 4.816 4.340 -0.000 0.000 0.270 261 L C -2.444 174.456 176.870 0.050 0.000 1.003 261 L CA -1.982 52.956 54.840 0.163 0.000 0.862 261 L CB 1.614 43.675 42.059 0.005 0.000 1.221 261 L HN 0.350 nan 8.230 nan 0.000 0.430 262 P HA 0.283 nan 4.420 nan 0.000 0.271 262 P C -0.822 176.461 177.300 -0.027 0.000 1.226 262 P CA 0.343 63.446 63.100 0.004 0.000 0.765 262 P CB 0.508 32.227 31.700 0.031 0.000 0.835 263 I N 5.700 126.200 120.570 -0.117 0.000 2.437 263 I HA 0.263 4.433 4.170 -0.000 0.000 0.279 263 I C -2.240 173.771 176.117 -0.177 0.000 1.028 263 I CA -2.688 58.508 61.300 -0.174 0.000 1.142 263 I CB 1.727 39.482 38.000 -0.409 0.000 1.266 263 I HN 0.068 nan 8.210 nan 0.000 0.461 264 P HA 0.056 nan 4.420 nan 0.000 0.261 264 P C 0.965 178.242 177.300 -0.038 0.000 1.183 264 P CA 0.880 63.958 63.100 -0.037 0.000 0.761 264 P CB 0.578 32.287 31.700 0.014 0.000 0.785 265 G N 1.867 110.645 108.800 -0.035 0.000 2.213 265 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.236 265 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.236 265 G C 0.436 175.340 174.900 0.007 0.000 0.991 265 G CA -0.024 45.091 45.100 0.026 0.000 0.629 265 G HN 0.856 nan 8.290 nan 0.000 0.517 266 A N -0.500 122.187 122.820 -0.222 0.000 2.304 266 A HA 0.669 4.989 4.320 -0.000 0.000 0.271 266 A C 0.859 178.409 177.584 -0.057 0.000 1.091 266 A CA 1.006 52.869 52.037 -0.290 0.000 0.812 266 A CB 0.445 18.948 19.000 -0.828 0.000 1.056 266 A HN 0.852 nan 8.150 nan 0.000 0.489 267 H N 0.413 119.459 119.070 -0.040 0.000 2.423 267 H HA 0.059 4.615 4.556 -0.000 0.000 0.297 267 H C 0.335 175.616 175.328 -0.078 0.000 1.075 267 H CA 1.816 57.851 56.048 -0.022 0.000 1.342 267 H CB 0.159 29.944 29.762 0.037 0.000 1.395 267 H HN 0.510 nan 8.280 nan 0.000 0.530 268 R N -0.220 120.233 120.500 -0.078 0.000 2.707 268 R HA 0.295 4.635 4.340 -0.000 0.000 0.272 268 R C -2.824 173.421 176.300 -0.092 0.000 1.011 268 R CA -2.038 53.971 56.100 -0.153 0.000 0.893 268 R CB 0.800 30.963 30.300 -0.228 0.000 1.233 268 R HN 0.048 nan 8.270 nan 0.000 0.464 269 P HA 0.069 nan 4.420 nan 0.000 0.270 269 P C 0.206 177.522 177.300 0.026 0.000 1.223 269 P CA -0.040 63.027 63.100 -0.056 0.000 0.785 269 P CB 0.422 32.105 31.700 -0.029 0.000 0.923 270 G N 0.130 108.908 108.800 -0.037 0.000 2.572 270 G HA2 0.473 4.433 3.960 -0.000 0.000 0.261 270 G HA3 0.473 4.433 3.960 -0.000 0.000 0.261 270 G C -1.033 173.889 174.900 0.035 0.000 1.197 270 G CA -0.397 44.689 45.100 -0.024 0.000 0.870 270 G HN 0.365 nan 8.290 nan 0.000 0.548 271 V N 0.686 120.615 119.914 0.025 0.000 2.483 271 V HA 0.279 4.399 4.120 -0.000 0.000 0.297 271 V C -0.033 176.081 176.094 0.035 0.000 1.027 271 V CA -0.832 61.502 62.300 0.058 0.000 0.855 271 V CB 1.576 33.443 31.823 0.074 0.000 0.995 271 V HN 0.529 nan 8.190 nan 0.000 0.424 272 V N 4.928 124.909 119.914 0.111 0.000 2.427 272 V HA 0.483 4.603 4.120 -0.000 0.000 0.268 272 V C 0.772 176.932 176.094 0.109 0.000 1.046 272 V CA 0.276 62.649 62.300 0.122 0.000 0.970 272 V CB 1.102 33.101 31.823 0.293 0.000 1.001 272 V HN 1.103 nan 8.190 nan 0.000 0.476 273 T N 1.472 116.060 114.554 0.058 0.000 2.926 273 T HA 0.454 4.804 4.350 -0.000 0.000 0.289 273 T C 0.730 175.457 174.700 0.044 0.000 1.054 273 T CA -0.922 61.206 62.100 0.046 0.000 1.015 273 T CB 1.774 70.653 68.868 0.018 0.000 1.167 273 T HN 0.416 nan 8.240 nan 0.000 0.526 274 K N 0.130 120.553 120.400 0.038 0.000 2.280 274 K HA 0.037 4.357 4.320 -0.000 0.000 0.202 274 K C 2.173 178.787 176.600 0.023 0.000 1.047 274 K CA 1.167 57.475 56.287 0.034 0.000 0.942 274 K CB -0.364 32.153 32.500 0.029 0.000 0.739 274 K HN 0.674 nan 8.250 nan 0.000 0.457 275 A N 0.870 123.697 122.820 0.011 0.000 2.123 275 A HA 0.254 4.574 4.320 -0.000 0.000 0.214 275 A C 0.958 178.539 177.584 -0.006 0.000 1.152 275 A CA 1.014 53.051 52.037 0.000 0.000 0.728 275 A CB -0.000 18.994 19.000 -0.011 0.000 0.814 275 A HN 0.390 nan 8.150 nan 0.000 0.464 276 G N -1.781 107.014 108.800 -0.007 0.000 2.293 276 G HA2 0.260 4.220 3.960 -0.000 0.000 0.282 276 G HA3 0.260 4.220 3.960 -0.000 0.000 0.282 276 G C -1.142 173.722 174.900 -0.060 0.000 1.299 276 G CA -0.342 44.741 45.100 -0.028 0.000 1.018 276 G HN 0.901 nan 8.290 nan 0.000 0.478 277 L N 1.346 122.496 121.223 -0.122 0.000 2.268 277 L HA 0.665 5.005 4.340 -0.000 0.000 0.289 277 L C 0.507 177.266 176.870 -0.186 0.000 1.064 277 L CA -0.663 54.066 54.840 -0.184 0.000 0.824 277 L CB 0.034 41.885 42.059 -0.347 0.000 1.202 277 L HN 0.440 nan 8.230 nan 0.000 0.433 278 I N 6.216 126.692 120.570 -0.157 0.000 2.533 278 I HA 0.136 4.306 4.170 -0.000 0.000 0.284 278 I C -0.239 175.730 176.117 -0.246 0.000 1.109 278 I CA 0.190 61.359 61.300 -0.219 0.000 1.412 278 I CB 0.409 38.272 38.000 -0.229 0.000 1.396 278 I HN 0.515 nan 8.210 nan 0.000 0.543 279 L N 6.467 127.530 121.223 -0.267 0.000 2.341 279 L HA 0.563 4.903 4.340 -0.000 0.000 0.267 279 L C -0.938 175.776 176.870 -0.261 0.000 1.009 279 L CA -0.621 54.130 54.840 -0.148 0.000 0.819 279 L CB 1.829 43.943 42.059 0.092 0.000 1.323 279 L HN 0.328 nan 8.230 nan 0.000 0.425 280 F N -0.077 119.916 119.950 0.072 0.000 2.469 280 F HA 0.639 5.166 4.527 -0.001 0.000 0.332 280 F C 0.945 176.847 175.800 0.170 0.000 1.103 280 F CA -0.472 57.588 58.000 0.100 0.000 0.979 280 F CB 1.888 40.940 39.000 0.087 0.000 1.137 280 F HN 0.444 nan 8.300 nan 0.000 0.463 281 G N 0.789 109.774 108.800 0.309 0.000 2.588 281 G HA2 0.103 4.063 3.960 -0.000 0.000 0.281 281 G HA3 0.103 4.063 3.960 -0.000 0.000 0.281 281 G C 0.587 175.547 174.900 0.100 0.000 1.236 281 G CA -0.698 44.530 45.100 0.213 0.000 0.969 281 G HN 0.712 nan 8.290 nan 0.000 0.504 282 N N -0.543 118.124 118.700 -0.055 0.000 2.571 282 N HA -0.077 4.663 4.740 -0.000 0.000 0.189 282 N C 0.698 175.980 175.510 -0.380 0.000 1.154 282 N CA 1.222 54.023 53.050 -0.414 0.000 0.907 282 N CB 0.140 38.469 38.487 -0.263 0.000 0.977 282 N HN 0.496 nan 8.380 nan 0.000 0.449 283 D N -1.184 119.142 120.400 -0.122 0.000 2.363 283 D HA 0.041 4.681 4.640 -0.000 0.000 0.214 283 D C -0.340 175.985 176.300 0.041 0.000 1.093 283 D CA -0.315 53.660 54.000 -0.041 0.000 0.837 283 D CB -0.222 40.578 40.800 0.000 0.000 0.948 283 D HN -0.079 nan 8.370 nan 0.000 0.507 284 D N 0.020 120.484 120.400 0.105 0.000 2.983 284 D HA -0.175 4.465 4.640 -0.000 0.000 0.225 284 D C -0.255 176.245 176.300 0.332 0.000 1.174 284 D CA 0.820 54.963 54.000 0.238 0.000 0.831 284 D CB -1.140 39.732 40.800 0.120 0.000 1.104 284 D HN 0.471 nan 8.370 nan 0.000 0.421 285 K N -0.548 119.993 120.400 0.235 0.000 2.087 285 K HA 0.561 4.881 4.320 -0.000 0.000 0.255 285 K C 0.822 177.478 176.600 0.093 0.000 0.988 285 K CA -0.464 55.916 56.287 0.156 0.000 0.915 285 K CB 1.102 33.647 32.500 0.076 0.000 1.043 285 K HN -0.029 nan 8.250 nan 0.000 0.457 286 M N 3.227 122.796 119.600 -0.053 0.000 2.423 286 M HA 0.419 4.899 4.480 -0.000 0.000 0.335 286 M C -0.484 175.721 176.300 -0.160 0.000 1.177 286 M CA -0.855 54.290 55.300 -0.258 0.000 1.038 286 M CB 0.994 33.398 32.600 -0.327 0.000 1.641 286 M HN 0.471 nan 8.290 nan 0.000 0.455 287 L N 0.788 121.910 121.223 -0.168 0.000 2.327 287 L HA 0.950 5.290 4.340 -0.000 0.000 0.258 287 L C -1.635 175.157 176.870 -0.130 0.000 1.024 287 L CA -1.191 53.581 54.840 -0.113 0.000 0.825 287 L CB 1.891 43.939 42.059 -0.017 0.000 1.386 287 L HN 0.610 nan 8.230 nan 0.000 0.417 288 L N 1.656 122.821 121.223 -0.098 0.000 2.406 288 L HA 0.699 5.039 4.340 -0.000 0.000 0.272 288 L C -1.224 175.610 176.870 -0.060 0.000 0.980 288 L CA -0.320 54.462 54.840 -0.097 0.000 0.831 288 L CB 1.999 44.007 42.059 -0.086 0.000 1.253 288 L HN 0.501 nan 8.230 nan 0.000 0.406 289 V N 6.104 125.953 119.914 -0.109 0.000 2.394 289 V HA 0.392 4.512 4.120 -0.000 0.000 0.282 289 V C 0.777 176.825 176.094 -0.077 0.000 1.031 289 V CA -0.425 61.812 62.300 -0.105 0.000 0.881 289 V CB 1.380 33.029 31.823 -0.290 0.000 0.982 289 V HN 0.823 nan 8.190 nan 0.000 0.451 290 K N 2.839 123.240 120.400 0.000 0.000 2.334 290 K HA 0.225 4.545 4.320 -0.000 0.000 0.195 290 K C 0.018 176.650 176.600 0.053 0.000 1.045 290 K CA 0.402 56.701 56.287 0.021 0.000 1.004 290 K CB 0.291 32.813 32.500 0.037 0.000 0.837 290 K HN 0.622 nan 8.250 nan 0.000 0.510 291 N N 0.047 118.808 118.700 0.102 0.000 2.242 291 N HA 0.435 5.175 4.740 -0.000 0.000 0.292 291 N C -1.497 174.146 175.510 0.222 0.000 1.125 291 N CA -0.541 52.610 53.050 0.168 0.000 0.783 291 N CB 2.354 40.974 38.487 0.223 0.000 1.558 291 N HN -0.121 nan 8.380 nan 0.000 0.472 292 I N 0.844 121.555 120.570 0.234 0.000 2.533 292 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 292 I C -0.693 175.592 176.117 0.279 0.000 1.056 292 I CA -0.673 60.794 61.300 0.279 0.000 1.057 292 I CB 2.186 40.341 38.000 0.258 0.000 1.240 292 I HN 0.351 nan 8.210 nan 0.000 0.423 293 Q N 6.216 126.181 119.800 0.275 0.000 2.278 293 Q HA 0.540 4.880 4.340 -0.000 0.000 0.257 293 Q C -1.154 174.941 176.000 0.159 0.000 0.928 293 Q CA -0.624 55.322 55.803 0.239 0.000 0.932 293 Q CB 1.317 30.258 28.738 0.337 0.000 1.221 293 Q HN 0.579 nan 8.270 nan 0.000 0.434 294 L N 2.512 123.818 121.223 0.139 0.000 2.456 294 L HA 0.154 4.494 4.340 -0.000 0.000 0.257 294 L C 1.531 178.438 176.870 0.061 0.000 1.162 294 L CA -0.165 54.743 54.840 0.114 0.000 0.808 294 L CB 0.380 42.496 42.059 0.094 0.000 1.136 294 L HN 0.808 nan 8.230 nan 0.000 0.466 295 E N 0.652 120.876 120.200 0.040 0.000 2.160 295 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 295 E C 1.015 177.610 176.600 -0.008 0.000 0.991 295 E CA 1.619 58.016 56.400 -0.005 0.000 0.810 295 E CB 0.172 29.866 29.700 -0.010 0.000 0.742 295 E HN 0.823 nan 8.360 nan 0.000 0.466 296 D N -1.739 118.667 120.400 0.009 0.000 2.349 296 D HA 0.030 4.670 4.640 -0.000 0.000 0.224 296 D C 1.229 177.536 176.300 0.012 0.000 1.029 296 D CA 0.847 54.850 54.000 0.005 0.000 0.879 296 D CB 0.357 41.160 40.800 0.006 0.000 0.906 296 D HN 0.292 nan 8.370 nan 0.000 0.528 297 G N 0.170 108.986 108.800 0.026 0.000 2.213 297 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.226 297 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.226 297 G C 0.233 175.164 174.900 0.051 0.000 0.992 297 G CA -0.026 45.096 45.100 0.037 0.000 0.632 297 G HN 0.591 nan 8.290 nan 0.000 0.511 298 K N 0.732 121.161 120.400 0.048 0.000 2.412 298 K HA 0.491 4.811 4.320 -0.000 0.000 0.284 298 K C 0.564 177.214 176.600 0.084 0.000 1.046 298 K CA -0.381 55.937 56.287 0.051 0.000 0.999 298 K CB 0.205 32.727 32.500 0.036 0.000 0.941 298 K HN 0.172 nan 8.250 nan 0.000 0.474 299 M N 7.255 126.904 119.600 0.082 0.000 2.180 299 M HA 0.336 4.816 4.480 -0.000 0.000 0.358 299 M C -0.812 175.544 176.300 0.095 0.000 1.233 299 M CA -0.367 54.999 55.300 0.110 0.000 1.114 299 M CB 0.451 33.097 32.600 0.077 0.000 1.594 299 M HN 0.580 nan 8.290 nan 0.000 0.467 300 I N 2.041 122.685 120.570 0.124 0.000 3.042 300 I HA 0.515 4.685 4.170 -0.000 0.000 0.310 300 I C -1.397 174.786 176.117 0.111 0.000 1.117 300 I CA -1.235 60.126 61.300 0.103 0.000 1.003 300 I CB 1.763 39.825 38.000 0.104 0.000 1.228 300 I HN 0.572 nan 8.210 nan 0.000 0.443 301 L N 3.293 124.567 121.223 0.085 0.000 2.455 301 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 301 L C 1.667 178.589 176.870 0.088 0.000 1.174 301 L CA 0.115 55.001 54.840 0.077 0.000 0.869 301 L CB 1.543 43.636 42.059 0.057 0.000 1.130 301 L HN 0.968 nan 8.230 nan 0.000 0.474 302 A N 2.139 124.999 122.820 0.067 0.000 1.978 302 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 302 A C 2.274 179.895 177.584 0.062 0.000 1.170 302 A CA 1.899 53.960 52.037 0.039 0.000 0.636 302 A CB -0.558 18.411 19.000 -0.051 0.000 0.810 302 A HN 0.885 nan 8.150 nan 0.000 0.448 303 S N -0.030 115.705 115.700 0.058 0.000 2.469 303 S HA -0.093 4.377 4.470 -0.000 0.000 0.238 303 S C 1.074 175.739 174.600 0.108 0.000 0.998 303 S CA 1.211 59.456 58.200 0.075 0.000 0.957 303 S CB -0.399 62.833 63.200 0.054 0.000 0.764 303 S HN 0.547 nan 8.310 nan 0.000 0.514 304 N N 0.248 119.010 118.700 0.104 0.000 2.235 304 N HA 0.290 5.030 4.740 -0.000 0.000 0.209 304 N C 0.556 176.118 175.510 0.086 0.000 1.122 304 N CA -0.181 52.925 53.050 0.093 0.000 0.845 304 N CB -0.342 38.183 38.487 0.062 0.000 1.004 304 N HN 0.493 nan 8.380 nan 0.000 0.499 305 F N 0.394 120.296 119.950 -0.080 0.000 2.126 305 F HA -0.102 4.424 4.527 -0.001 0.000 0.299 305 F C 0.934 176.546 175.800 -0.315 0.000 1.096 305 F CA 1.558 59.414 58.000 -0.239 0.000 1.255 305 F CB -0.003 38.748 39.000 -0.414 0.000 0.997 305 F HN -0.056 nan 8.300 nan 0.000 0.479 306 F N 0.778 120.762 119.950 0.058 0.000 2.660 306 F HA 0.186 4.713 4.527 0.000 0.000 0.302 306 F C 0.124 175.904 175.800 -0.034 0.000 1.103 306 F CA -0.568 57.410 58.000 -0.037 0.000 1.340 306 F CB -0.163 38.884 39.000 0.079 0.000 1.048 306 F HN -0.251 nan 8.300 nan 0.000 0.551 307 K N 0.000 120.452 120.400 0.087 0.000 2.780 307 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 307 K CA 0.000 56.324 56.287 0.062 0.000 0.838 307 K CB 0.000 32.525 32.500 0.041 0.000 1.064 307 K HN 0.000 nan 8.250 nan 0.000 0.543