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 1mox_1_B DATA FIRST_RESID 1 DATA SEQUENCE LEEKKVcQGT SNKLTQLGTF EDHFLSLQRM FNNcEVVLGN LEITYVQRNY DATA SEQUENCE DLSFLKTIQE VAGYVLIALN TVERIPLENL QIIRGNMYYE NSYALAVLSN DATA SEQUENCE YDANKTGLKE LPMRNLQEIL HGAVRFSNNP ALcNVESIQW RDIVSSDFLS DATA SEQUENCE NMSMDFQNHL GScQKcDPSc PNGScWGAGE ENcQKLTKII cAQQcSGRcR DATA SEQUENCE GKSPSDccHN QcAAGcTGPR ESDcLVcRKF RDEATcKDTc PPLMLYNPTT DATA SEQUENCE YQMDVNPEGK YSFGATcVKK cPRNYVVTDH GScVRAcGAD SYEMEEDGVR DATA SEQUENCE KcKKcEGPcR KVcNGIGIGE FKDSLSINAT NIKHFKNcTS ISGDLHILPV DATA SEQUENCE AFRGDSFTHT PPLDPQELDI LKTVKEITGF LLIQAWPENR TDLHAFENLE DATA SEQUENCE IIRGRTKQHG QFSLAVVSLN ITSLGLRSLK EISDGDVIIS GNKNLcYANT DATA SEQUENCE INWKKLFGTS GQKTKIISNR GENScKATGQ VcHALcSPEG cWGPEPRDcV DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.890 176.870 0.032 0.000 1.165 1 L CA 0.000 54.858 54.840 0.030 0.000 0.813 1 L CB 0.000 42.074 42.059 0.024 0.000 0.961 2 E N 0.976 121.195 120.200 0.031 0.000 2.155 2 E HA 0.632 4.982 4.350 0.000 0.000 0.264 2 E C 0.273 176.884 176.600 0.019 0.000 0.886 2 E CA 0.167 56.584 56.400 0.028 0.000 0.752 2 E CB 1.458 31.178 29.700 0.034 0.000 1.133 2 E HN 1.377 nan 8.360 nan 0.000 0.414 3 E N 0.973 121.182 120.200 0.015 0.000 2.501 3 E HA 0.217 4.567 4.350 0.000 0.000 0.200 3 E C -0.035 176.570 176.600 0.009 0.000 1.016 3 E CA -0.158 56.249 56.400 0.011 0.000 0.921 3 E CB 0.048 29.753 29.700 0.010 0.000 1.034 3 E HN 0.272 nan 8.360 nan 0.000 0.468 4 K N 1.386 121.792 120.400 0.010 0.000 2.468 4 K HA 0.276 4.596 4.320 0.000 0.000 0.252 4 K C -1.051 175.555 176.600 0.009 0.000 0.932 4 K CA -0.909 55.383 56.287 0.009 0.000 0.794 4 K CB 2.625 35.129 32.500 0.007 0.000 1.241 4 K HN -0.111 nan 8.250 nan 0.000 0.428 5 K N 2.662 123.068 120.400 0.010 0.000 2.416 5 K HA 0.094 4.414 4.320 0.000 0.000 0.283 5 K C 0.058 176.665 176.600 0.012 0.000 1.037 5 K CA -0.381 55.910 56.287 0.008 0.000 0.995 5 K CB 0.415 32.919 32.500 0.008 0.000 0.938 5 K HN 0.464 nan 8.250 nan 0.000 0.475 6 V N 1.732 121.649 119.914 0.006 0.000 3.302 6 V HA 0.737 4.857 4.120 0.000 0.000 0.316 6 V C -0.104 175.992 176.094 0.004 0.000 1.111 6 V CA -0.605 61.701 62.300 0.009 0.000 1.029 6 V CB 0.846 32.671 31.823 0.003 0.000 1.170 6 V HN 1.109 nan 8.190 nan 0.000 0.452 7 c N -0.270 118.335 118.600 0.009 0.000 3.292 7 c HA 0.526 5.096 4.570 0.000 0.000 0.338 7 c C 0.716 174.797 174.090 -0.015 0.000 1.323 7 c CA -0.429 55.889 56.329 -0.018 0.000 1.232 7 c CB 1.220 43.725 42.510 -0.009 0.000 1.517 7 c HN 0.877 nan 8.230 nan 0.000 0.470 8 Q N 1.301 121.060 119.800 -0.067 0.000 2.083 8 Q HA 0.357 4.698 4.340 0.000 0.000 0.198 8 Q C 1.294 177.281 176.000 -0.023 0.000 0.969 8 Q CA 2.099 57.873 55.803 -0.049 0.000 0.838 8 Q CB -0.538 28.157 28.738 -0.072 0.000 0.900 8 Q HN 1.976 nan 8.270 nan 0.000 0.436 9 G N 0.707 109.473 108.800 -0.056 0.000 2.756 9 G HA2 -0.176 3.784 3.960 0.000 0.000 0.678 9 G HA3 -0.176 3.784 3.960 0.000 0.000 0.678 9 G C -0.177 174.710 174.900 -0.023 0.000 1.349 9 G CA -0.097 45.056 45.100 0.089 0.000 0.847 9 G HN 0.412 nan 8.290 nan 0.000 0.548 10 T N -2.999 111.593 114.554 0.064 0.000 2.910 10 T HA 0.821 5.171 4.350 0.000 0.000 0.287 10 T C 0.309 175.038 174.700 0.048 0.000 1.050 10 T CA 0.228 62.340 62.100 0.020 0.000 1.011 10 T CB 2.194 71.079 68.868 0.028 0.000 1.195 10 T HN 1.426 nan 8.240 nan 0.000 0.540 11 S N 0.709 116.459 115.700 0.084 0.000 2.825 11 S HA 0.254 4.724 4.470 0.000 0.000 0.242 11 S C 0.561 175.267 174.600 0.177 0.000 0.980 11 S CA -0.693 57.593 58.200 0.145 0.000 1.107 11 S CB -0.200 63.082 63.200 0.138 0.000 1.172 11 S HN 0.678 nan 8.310 nan 0.000 0.483 12 N N 2.119 120.920 118.700 0.170 0.000 2.424 12 N HA 0.107 4.847 4.740 0.000 0.000 0.178 12 N C 0.778 176.418 175.510 0.216 0.000 1.060 12 N CA 0.294 53.448 53.050 0.173 0.000 0.901 12 N CB 0.064 38.648 38.487 0.162 0.000 0.979 12 N HN 0.441 nan 8.380 nan 0.000 0.451 13 K N -0.212 120.347 120.400 0.264 0.000 1.779 13 K HA -0.241 4.079 4.320 0.000 0.000 0.128 13 K C 0.649 177.383 176.600 0.224 0.000 1.288 13 K CA 1.454 57.911 56.287 0.283 0.000 0.398 13 K CB -1.278 31.422 32.500 0.334 0.000 0.609 13 K HN 0.028 nan 8.250 nan 0.000 0.874 14 L N 1.835 123.192 121.223 0.223 0.000 2.627 14 L HA 0.063 4.403 4.340 0.000 0.000 0.232 14 L C 0.644 177.695 176.870 0.303 0.000 1.150 14 L CA 0.058 55.030 54.840 0.220 0.000 0.917 14 L CB -0.137 42.021 42.059 0.165 0.000 1.104 14 L HN 0.361 nan 8.230 nan 0.000 0.445 15 T N 0.274 114.976 114.554 0.247 0.000 2.910 15 T HA 0.146 4.496 4.350 0.000 0.000 0.293 15 T C -0.066 174.737 174.700 0.171 0.000 1.015 15 T CA -0.039 62.161 62.100 0.166 0.000 1.094 15 T CB 1.648 70.590 68.868 0.123 0.000 0.968 15 T HN 0.174 nan 8.240 nan 0.000 0.521 16 Q N 2.136 121.893 119.800 -0.071 0.000 2.312 16 Q HA 0.448 4.788 4.340 0.000 0.000 0.263 16 Q C -1.176 174.833 176.000 0.014 0.000 0.995 16 Q CA -0.739 54.897 55.803 -0.279 0.000 0.853 16 Q CB 0.840 29.047 28.738 -0.885 0.000 1.300 16 Q HN 0.580 nan 8.270 nan 0.000 0.448 17 L N 4.906 126.313 121.223 0.307 0.000 2.358 17 L HA 0.413 4.753 4.340 0.000 0.000 0.274 17 L C 0.882 177.813 176.870 0.101 0.000 1.136 17 L CA 0.057 54.994 54.840 0.162 0.000 0.970 17 L CB -0.390 41.746 42.059 0.128 0.000 1.314 17 L HN 1.059 nan 8.230 nan 0.000 0.427 18 G N 2.347 111.156 108.800 0.014 0.000 2.527 18 G HA2 -0.308 3.652 3.960 0.000 0.000 0.268 18 G HA3 -0.308 3.652 3.960 0.000 0.000 0.268 18 G C 0.134 175.006 174.900 -0.047 0.000 1.175 18 G CA -0.035 45.056 45.100 -0.016 0.000 0.962 18 G HN 0.654 nan 8.290 nan 0.000 0.560 19 T N -1.164 113.374 114.554 -0.026 0.000 2.910 19 T HA 0.572 4.922 4.350 0.000 0.000 0.293 19 T C 1.431 176.188 174.700 0.094 0.000 1.015 19 T CA 0.480 62.537 62.100 -0.072 0.000 1.094 19 T CB 0.774 69.612 68.868 -0.051 0.000 0.968 19 T HN 0.606 nan 8.240 nan 0.000 0.521 20 F N 0.337 120.258 119.950 -0.047 0.000 2.106 20 F HA -0.230 4.297 4.527 0.000 0.000 0.299 20 F C 2.680 178.497 175.800 0.028 0.000 1.082 20 F CA 1.495 59.465 58.000 -0.050 0.000 1.244 20 F CB -0.280 38.650 39.000 -0.116 0.000 0.997 20 F HN 0.675 nan 8.300 nan 0.000 0.486 21 E N 1.036 121.392 120.200 0.260 0.000 2.058 21 E HA -0.204 4.146 4.350 0.000 0.000 0.194 21 E C 1.532 178.302 176.600 0.283 0.000 0.997 21 E CA 1.972 58.535 56.400 0.271 0.000 0.801 21 E CB -0.333 29.493 29.700 0.211 0.000 0.746 21 E HN 0.276 nan 8.360 nan 0.000 0.450 22 D N -0.989 119.535 120.400 0.207 0.000 2.084 22 D HA -0.148 4.492 4.640 0.000 0.000 0.196 22 D C 1.879 178.295 176.300 0.192 0.000 0.985 22 D CA 1.484 55.582 54.000 0.163 0.000 0.826 22 D CB -0.814 40.046 40.800 0.100 0.000 0.978 22 D HN 0.364 nan 8.370 nan 0.000 0.456 23 H N -0.138 119.007 119.070 0.125 0.000 2.325 23 H HA -0.223 4.333 4.556 0.000 0.000 0.293 23 H C 1.944 177.368 175.328 0.161 0.000 1.106 23 H CA 2.011 58.133 56.048 0.123 0.000 1.247 23 H CB -0.489 29.360 29.762 0.144 0.000 1.359 23 H HN 0.086 nan 8.280 nan 0.000 0.488 24 F N 0.501 120.551 119.950 0.167 0.000 2.069 24 F HA -0.219 4.308 4.527 0.000 0.000 0.298 24 F C 2.197 178.061 175.800 0.108 0.000 1.113 24 F CA 1.680 59.765 58.000 0.142 0.000 1.214 24 F CB -0.652 38.451 39.000 0.171 0.000 0.978 24 F HN 0.170 nan 8.300 nan 0.000 0.474 25 L N -0.634 120.659 121.223 0.117 0.000 1.997 25 L HA -0.328 4.013 4.340 0.000 0.000 0.216 25 L C 2.607 179.366 176.870 -0.184 0.000 1.074 25 L CA 1.800 56.616 54.840 -0.041 0.000 0.763 25 L CB -1.284 40.812 42.059 0.061 0.000 0.890 25 L HN 0.146 nan 8.230 nan 0.000 0.434 26 S N -0.005 115.604 115.700 -0.151 0.000 2.359 26 S HA -0.236 4.234 4.470 0.000 0.000 0.223 26 S C 1.853 176.285 174.600 -0.280 0.000 1.039 26 S CA 1.724 59.798 58.200 -0.210 0.000 1.042 26 S CB -0.443 62.637 63.200 -0.199 0.000 0.915 26 S HN 0.252 nan 8.310 nan 0.000 0.439 27 L N 1.808 122.874 121.223 -0.262 0.000 1.990 27 L HA -0.199 4.141 4.340 0.000 0.000 0.213 27 L C 2.517 179.245 176.870 -0.236 0.000 1.072 27 L CA 2.207 56.970 54.840 -0.129 0.000 0.755 27 L CB -0.788 41.248 42.059 -0.038 0.000 0.889 27 L HN 0.384 nan 8.230 nan 0.000 0.432 28 Q N -0.916 118.560 119.800 -0.540 0.000 2.170 28 Q HA -0.270 4.070 4.340 0.000 0.000 0.203 28 Q C 2.409 177.994 176.000 -0.692 0.000 0.976 28 Q CA 1.768 56.990 55.803 -0.968 0.000 0.858 28 Q CB -0.120 28.109 28.738 -0.848 0.000 0.907 28 Q HN 0.529 nan 8.270 nan 0.000 0.433 29 R N -0.732 119.503 120.500 -0.441 0.000 2.075 29 R HA -0.004 4.336 4.340 0.000 0.000 0.226 29 R C 2.105 178.185 176.300 -0.367 0.000 1.114 29 R CA 1.093 56.990 56.100 -0.338 0.000 0.972 29 R CB 0.073 30.225 30.300 -0.247 0.000 0.869 29 R HN 0.301 nan 8.270 nan 0.000 0.437 30 M N -0.409 118.911 119.600 -0.467 0.000 2.374 30 M HA -0.051 4.429 4.480 0.000 0.000 0.264 30 M C 0.620 176.446 176.300 -0.789 0.000 1.067 30 M CA 1.378 56.279 55.300 -0.666 0.000 1.103 30 M CB -0.031 32.036 32.600 -0.889 0.000 1.402 30 M HN 0.132 nan 8.290 nan 0.000 0.444 31 F N -1.441 118.367 119.950 -0.236 0.000 2.767 31 F HA 0.208 4.735 4.527 0.000 0.000 0.323 31 F C 1.698 177.388 175.800 -0.183 0.000 1.091 31 F CA -0.592 57.318 58.000 -0.150 0.000 1.192 31 F CB -0.762 38.235 39.000 -0.005 0.000 1.056 31 F HN 0.094 nan 8.300 nan 0.000 0.571 32 N N 1.561 120.120 118.700 -0.234 0.000 2.204 32 N HA -0.287 4.453 4.740 0.000 0.000 0.192 32 N C 0.850 176.347 175.510 -0.021 0.000 0.938 32 N CA 2.217 55.126 53.050 -0.234 0.000 0.904 32 N CB -0.309 38.036 38.487 -0.236 0.000 1.069 32 N HN 0.177 nan 8.380 nan 0.000 0.711 33 N N -0.748 117.946 118.700 -0.009 0.000 2.275 33 N HA 0.060 4.800 4.740 0.000 0.000 0.236 33 N C -0.636 174.899 175.510 0.042 0.000 1.154 33 N CA -0.221 52.844 53.050 0.025 0.000 0.866 33 N CB -0.024 38.463 38.487 -0.000 0.000 1.093 33 N HN 0.218 nan 8.380 nan 0.000 0.515 34 c N 0.999 119.645 118.600 0.077 0.000 2.662 34 c HA 0.121 4.691 4.570 0.000 0.000 0.420 34 c C 1.653 175.789 174.090 0.077 0.000 1.314 34 c CA 0.292 56.678 56.329 0.094 0.000 1.963 34 c CB 0.192 42.818 42.510 0.192 0.000 2.686 34 c HN 0.475 nan 8.230 nan 0.000 0.609 35 E N 1.784 122.015 120.200 0.052 0.000 2.414 35 E HA 0.170 4.520 4.350 0.000 0.000 0.208 35 E C -0.689 175.925 176.600 0.024 0.000 0.820 35 E CA 0.344 56.762 56.400 0.030 0.000 1.143 35 E CB 0.806 30.518 29.700 0.019 0.000 1.150 35 E HN 0.508 nan 8.360 nan 0.000 0.540 36 V N 2.605 122.538 119.914 0.031 0.000 2.482 36 V HA 0.216 4.337 4.120 0.000 0.000 0.295 36 V C -0.359 175.761 176.094 0.043 0.000 1.026 36 V CA -0.738 61.576 62.300 0.024 0.000 0.856 36 V CB 1.949 33.779 31.823 0.012 0.000 1.001 36 V HN -0.086 nan 8.190 nan 0.000 0.424 37 V N 6.475 126.419 119.914 0.050 0.000 2.408 37 V HA 0.223 4.343 4.120 0.000 0.000 0.267 37 V C 1.278 177.394 176.094 0.038 0.000 1.047 37 V CA -0.083 62.267 62.300 0.085 0.000 0.937 37 V CB 1.198 33.086 31.823 0.107 0.000 0.999 37 V HN 0.771 nan 8.190 nan 0.000 0.472 38 L N 3.643 124.883 121.223 0.028 0.000 2.201 38 L HA 0.066 4.406 4.340 0.000 0.000 0.212 38 L C 1.693 178.561 176.870 -0.004 0.000 1.105 38 L CA 1.492 56.334 54.840 0.003 0.000 0.775 38 L CB -0.295 41.763 42.059 -0.002 0.000 0.913 38 L HN 0.827 nan 8.230 nan 0.000 0.440 39 G N -1.134 107.667 108.800 0.002 0.000 3.310 39 G HA2 0.209 4.169 3.960 0.000 0.000 0.176 39 G HA3 0.209 4.169 3.960 0.000 0.000 0.176 39 G C -0.355 174.493 174.900 -0.086 0.000 1.307 39 G CA -0.521 44.558 45.100 -0.035 0.000 0.935 39 G HN 0.017 nan 8.290 nan 0.000 0.628 40 N N 0.228 118.832 118.700 -0.160 0.000 2.473 40 N HA 0.375 5.115 4.740 0.000 0.000 0.291 40 N C -1.275 174.200 175.510 -0.058 0.000 1.083 40 N CA -0.432 52.437 53.050 -0.301 0.000 0.951 40 N CB 2.471 40.488 38.487 -0.784 0.000 1.164 40 N HN 0.232 nan 8.380 nan 0.000 0.480 41 L N 1.560 122.734 121.223 -0.081 0.000 2.272 41 L HA 0.286 4.627 4.340 0.000 0.000 0.284 41 L C -0.370 176.467 176.870 -0.055 0.000 1.045 41 L CA -0.093 54.673 54.840 -0.124 0.000 0.842 41 L CB 0.002 41.920 42.059 -0.234 0.000 1.224 41 L HN 0.424 nan 8.230 nan 0.000 0.430 42 E N 6.314 126.546 120.200 0.053 0.000 2.121 42 E HA 0.316 4.666 4.350 0.000 0.000 0.255 42 E C -0.864 175.788 176.600 0.086 0.000 0.906 42 E CA -0.195 56.258 56.400 0.089 0.000 0.745 42 E CB 1.065 30.865 29.700 0.167 0.000 1.155 42 E HN 0.545 nan 8.360 nan 0.000 0.424 43 I N 3.243 123.815 120.570 0.004 0.000 2.287 43 I HA 0.136 4.306 4.170 0.000 0.000 0.290 43 I C 0.254 176.393 176.117 0.038 0.000 1.069 43 I CA -0.060 61.257 61.300 0.028 0.000 1.237 43 I CB 0.704 38.675 38.000 -0.048 0.000 1.418 43 I HN 0.331 nan 8.210 nan 0.000 0.481 44 T N 0.588 115.246 114.554 0.173 0.000 2.906 44 T HA 0.486 4.836 4.350 0.000 0.000 0.295 44 T C 0.068 174.880 174.700 0.186 0.000 1.075 44 T CA -0.604 61.547 62.100 0.084 0.000 1.005 44 T CB 0.912 69.851 68.868 0.119 0.000 1.136 44 T HN 0.499 nan 8.240 nan 0.000 0.498 45 Y N -1.210 118.999 120.300 -0.152 0.000 3.978 45 Y HA -0.188 4.363 4.550 0.000 0.000 0.219 45 Y C 0.486 176.131 175.900 -0.424 0.000 1.153 45 Y CA 0.215 58.078 58.100 -0.395 0.000 1.718 45 Y CB -2.518 35.602 38.460 -0.568 0.000 1.541 45 Y HN 0.583 nan 8.280 nan 0.000 0.640 46 V N 1.806 121.656 119.914 -0.108 0.000 2.530 46 V HA 0.113 4.233 4.120 0.000 0.000 0.282 46 V C 0.607 176.541 176.094 -0.265 0.000 1.048 46 V CA -0.813 61.420 62.300 -0.112 0.000 0.997 46 V CB 1.275 33.147 31.823 0.082 0.000 0.987 46 V HN 0.123 nan 8.190 nan 0.000 0.477 47 Q N 2.863 122.407 119.800 -0.427 0.000 2.199 47 Q HA 0.390 4.730 4.340 0.000 0.000 0.232 47 Q C 0.226 176.229 176.000 0.006 0.000 0.969 47 Q CA -0.807 54.835 55.803 -0.268 0.000 0.925 47 Q CB 1.020 29.577 28.738 -0.303 0.000 1.198 47 Q HN 0.643 nan 8.270 nan 0.000 0.494 48 R N 0.799 121.324 120.500 0.041 0.000 2.585 48 R HA -0.124 4.217 4.340 0.000 0.000 0.275 48 R C -0.131 176.242 176.300 0.123 0.000 1.018 48 R CA 1.151 57.294 56.100 0.073 0.000 1.072 48 R CB -0.118 30.213 30.300 0.052 0.000 0.953 48 R HN 0.824 nan 8.270 nan 0.000 0.419 49 N N 0.361 119.101 118.700 0.067 0.000 2.965 49 N HA -0.276 4.465 4.740 0.000 0.000 0.232 49 N C -1.055 174.419 175.510 -0.061 0.000 0.913 49 N CA 0.743 53.796 53.050 0.004 0.000 0.981 49 N CB -0.917 37.553 38.487 -0.027 0.000 1.077 49 N HN 0.444 nan 8.380 nan 0.000 0.589 50 Y N 1.766 121.980 120.300 -0.143 0.000 2.425 50 Y HA 0.130 4.680 4.550 0.000 0.000 0.331 50 Y C 0.696 176.530 175.900 -0.111 0.000 1.157 50 Y CA -0.057 57.883 58.100 -0.266 0.000 1.372 50 Y CB 0.480 38.650 38.460 -0.483 0.000 1.253 50 Y HN -0.003 nan 8.280 nan 0.000 0.536 51 D N 3.795 124.204 120.400 0.015 0.000 2.317 51 D HA 0.154 4.794 4.640 0.000 0.000 0.252 51 D C -0.166 176.282 176.300 0.246 0.000 1.174 51 D CA 0.296 54.370 54.000 0.123 0.000 0.866 51 D CB 0.511 41.383 40.800 0.120 0.000 1.127 51 D HN 0.574 nan 8.370 nan 0.000 0.467 52 L N 2.980 124.204 121.223 0.002 0.000 3.014 52 L HA 0.054 4.394 4.340 0.000 0.000 0.263 52 L C 1.945 178.506 176.870 -0.516 0.000 1.207 52 L CA -0.095 54.513 54.840 -0.387 0.000 1.017 52 L CB 0.103 42.007 42.059 -0.258 0.000 1.360 52 L HN 0.404 nan 8.230 nan 0.000 0.560 53 S N 0.718 116.300 115.700 -0.196 0.000 2.440 53 S HA -0.236 4.235 4.470 0.000 0.000 0.240 53 S C 1.645 176.203 174.600 -0.070 0.000 1.014 53 S CA 1.030 59.171 58.200 -0.098 0.000 0.980 53 S CB -0.715 62.492 63.200 0.010 0.000 0.775 53 S HN 0.564 nan 8.310 nan 0.000 0.499 54 F N 0.579 120.558 119.950 0.048 0.000 2.805 54 F HA 0.441 4.968 4.527 0.000 0.000 0.301 54 F C 1.151 176.956 175.800 0.007 0.000 1.196 54 F CA -0.524 57.493 58.000 0.029 0.000 1.439 54 F CB -0.667 38.354 39.000 0.035 0.000 1.117 54 F HN 0.142 nan 8.300 nan 0.000 0.581 55 L N -0.108 121.005 121.223 -0.183 0.000 2.585 55 L HA 0.146 4.486 4.340 0.000 0.000 0.226 55 L C 2.020 178.848 176.870 -0.070 0.000 1.113 55 L CA 0.140 54.905 54.840 -0.124 0.000 0.876 55 L CB -0.283 41.606 42.059 -0.282 0.000 1.072 55 L HN 0.094 nan 8.230 nan 0.000 0.468 56 K N 0.100 120.471 120.400 -0.049 0.000 2.209 56 K HA -0.127 4.193 4.320 0.000 0.000 0.204 56 K C 1.991 178.583 176.600 -0.014 0.000 1.048 56 K CA 1.814 58.079 56.287 -0.037 0.000 0.940 56 K CB -0.160 32.326 32.500 -0.023 0.000 0.729 56 K HN 0.383 nan 8.250 nan 0.000 0.451 57 T N -0.837 113.729 114.554 0.021 0.000 3.055 57 T HA 0.075 4.426 4.350 0.000 0.000 0.265 57 T C 0.938 175.647 174.700 0.014 0.000 1.111 57 T CA 0.037 62.153 62.100 0.027 0.000 1.118 57 T CB -0.256 68.645 68.868 0.056 0.000 0.909 57 T HN -0.014 nan 8.240 nan 0.000 0.501 58 I N 2.142 122.712 120.570 -0.000 0.000 2.598 58 I HA 0.074 4.244 4.170 0.000 0.000 0.284 58 I C 1.259 177.354 176.117 -0.036 0.000 1.140 58 I CA 0.225 61.512 61.300 -0.021 0.000 1.420 58 I CB 0.947 38.906 38.000 -0.068 0.000 1.387 58 I HN 0.302 nan 8.210 nan 0.000 0.553 59 Q N 4.604 124.390 119.800 -0.025 0.000 2.422 59 Q HA 0.131 4.471 4.340 0.000 0.000 0.255 59 Q C -0.292 175.690 176.000 -0.029 0.000 0.864 59 Q CA 0.147 55.932 55.803 -0.029 0.000 0.968 59 Q CB 0.934 29.662 28.738 -0.017 0.000 1.130 59 Q HN 0.771 nan 8.270 nan 0.000 0.556 60 E N -0.787 119.401 120.200 -0.021 0.000 2.412 60 E HA 0.584 4.934 4.350 0.000 0.000 0.279 60 E C -1.320 175.272 176.600 -0.014 0.000 0.984 60 E CA -0.931 55.459 56.400 -0.017 0.000 0.788 60 E CB 2.207 31.901 29.700 -0.010 0.000 1.277 60 E HN -0.179 nan 8.360 nan 0.000 0.455 61 V N 1.550 121.458 119.914 -0.009 0.000 2.569 61 V HA 0.437 4.557 4.120 0.000 0.000 0.301 61 V C 0.670 176.768 176.094 0.006 0.000 1.044 61 V CA -0.003 62.293 62.300 -0.007 0.000 0.874 61 V CB 1.164 32.975 31.823 -0.020 0.000 1.002 61 V HN 0.990 nan 8.190 nan 0.000 0.424 62 A N 3.819 126.640 122.820 0.001 0.000 1.898 62 A HA 0.222 4.542 4.320 0.000 0.000 0.216 62 A C 1.637 179.233 177.584 0.020 0.000 1.181 62 A CA 1.689 53.730 52.037 0.006 0.000 0.620 62 A CB -0.463 18.532 19.000 -0.009 0.000 0.819 62 A HN 0.986 nan 8.150 nan 0.000 0.442 63 G N -1.360 107.432 108.800 -0.014 0.000 3.086 63 G HA2 0.420 4.380 3.960 0.000 0.000 0.159 63 G HA3 0.420 4.380 3.960 0.000 0.000 0.159 63 G C 0.166 175.100 174.900 0.057 0.000 1.654 63 G CA 0.217 45.302 45.100 -0.025 0.000 1.078 63 G HN 0.612 nan 8.290 nan 0.000 0.558 64 Y N -1.953 118.418 120.300 0.119 0.000 2.568 64 Y HA 0.732 5.282 4.550 0.000 0.000 0.327 64 Y C -0.612 175.310 175.900 0.036 0.000 1.163 64 Y CA -2.093 56.070 58.100 0.106 0.000 1.219 64 Y CB 1.309 39.872 38.460 0.171 0.000 1.308 64 Y HN 0.207 nan 8.280 nan 0.000 0.503 65 V N 3.392 123.485 119.914 0.298 0.000 2.350 65 V HA 0.316 4.436 4.120 0.000 0.000 0.285 65 V C -1.078 175.054 176.094 0.063 0.000 1.014 65 V CA -0.543 61.830 62.300 0.122 0.000 0.831 65 V CB 0.970 32.810 31.823 0.028 0.000 1.000 65 V HN 0.694 nan 8.190 nan 0.000 0.433 66 L N 7.470 128.715 121.223 0.037 0.000 2.276 66 L HA 0.648 4.989 4.340 0.000 0.000 0.286 66 L C -0.591 176.174 176.870 -0.176 0.000 1.024 66 L CA 0.135 54.861 54.840 -0.191 0.000 0.826 66 L CB 1.043 42.949 42.059 -0.255 0.000 1.211 66 L HN 0.558 nan 8.230 nan 0.000 0.422 67 I N 5.846 126.278 120.570 -0.230 0.000 2.405 67 I HA 0.687 4.857 4.170 0.000 0.000 0.280 67 I C -0.287 175.693 176.117 -0.229 0.000 1.027 67 I CA -0.190 60.996 61.300 -0.190 0.000 1.161 67 I CB 1.188 39.088 38.000 -0.167 0.000 1.300 67 I HN 0.788 nan 8.210 nan 0.000 0.463 68 A N 5.256 127.935 122.820 -0.235 0.000 2.515 68 A HA 0.778 5.098 4.320 0.000 0.000 0.298 68 A C -0.265 177.081 177.584 -0.397 0.000 1.059 68 A CA -0.524 51.344 52.037 -0.282 0.000 0.698 68 A CB 1.223 20.051 19.000 -0.286 0.000 1.289 68 A HN 0.528 nan 8.150 nan 0.000 0.404 69 L N 0.565 121.559 121.223 -0.381 0.000 3.634 69 L HA -0.186 4.154 4.340 0.000 0.000 0.423 69 L C -0.266 176.348 176.870 -0.427 0.000 1.253 69 L CA 0.615 55.169 54.840 -0.477 0.000 0.885 69 L CB -2.317 39.267 42.059 -0.792 0.000 1.789 69 L HN 0.740 nan 8.230 nan 0.000 0.904 70 N N -0.409 118.130 118.700 -0.268 0.000 2.400 70 N HA 0.545 5.285 4.740 0.000 0.000 0.288 70 N C 1.220 176.648 175.510 -0.136 0.000 1.024 70 N CA 0.349 53.278 53.050 -0.201 0.000 0.894 70 N CB 1.694 40.105 38.487 -0.127 0.000 1.173 70 N HN 0.372 nan 8.380 nan 0.000 0.487 71 T N -2.265 112.203 114.554 -0.144 0.000 3.022 71 T HA 0.046 4.397 4.350 0.000 0.000 0.250 71 T C 1.033 175.715 174.700 -0.030 0.000 1.060 71 T CA -0.069 61.987 62.100 -0.074 0.000 1.013 71 T CB 0.033 68.851 68.868 -0.083 0.000 0.982 71 T HN 0.220 nan 8.240 nan 0.000 0.508 72 V N 1.926 121.816 119.914 -0.039 0.000 3.061 72 V HA 0.066 4.187 4.120 0.000 0.000 0.306 72 V C 1.216 177.319 176.094 0.015 0.000 1.118 72 V CA 0.612 62.914 62.300 0.004 0.000 1.231 72 V CB 0.880 32.715 31.823 0.019 0.000 0.956 72 V HN 0.545 nan 8.190 nan 0.000 0.499 73 E N 3.394 123.609 120.200 0.025 0.000 2.250 73 E HA 0.128 4.478 4.350 0.000 0.000 0.192 73 E C 0.853 177.471 176.600 0.030 0.000 0.986 73 E CA 0.130 56.549 56.400 0.031 0.000 0.849 73 E CB 0.370 30.089 29.700 0.033 0.000 0.797 73 E HN 0.586 nan 8.360 nan 0.000 0.482 74 R N 0.950 121.461 120.500 0.019 0.000 2.575 74 R HA 0.406 4.746 4.340 0.000 0.000 0.293 74 R C -1.345 174.949 176.300 -0.010 0.000 0.983 74 R CA -0.358 55.749 56.100 0.012 0.000 0.887 74 R CB 1.018 31.322 30.300 0.007 0.000 1.184 74 R HN -0.059 nan 8.270 nan 0.000 0.445 75 I N 6.840 127.401 120.570 -0.015 0.000 2.555 75 I HA 0.279 4.449 4.170 0.000 0.000 0.275 75 I C -1.765 174.311 176.117 -0.068 0.000 1.082 75 I CA -2.047 59.221 61.300 -0.053 0.000 1.167 75 I CB 1.947 39.921 38.000 -0.043 0.000 1.312 75 I HN 0.437 nan 8.210 nan 0.000 0.493 76 P HA -0.023 nan 4.420 nan 0.000 0.251 76 P C 0.386 177.618 177.300 -0.112 0.000 1.624 76 P CA 0.256 63.303 63.100 -0.089 0.000 0.907 76 P CB -0.180 31.470 31.700 -0.085 0.000 1.867 77 L N 0.558 121.707 121.223 -0.124 0.000 2.912 77 L HA 0.037 4.377 4.340 0.000 0.000 0.246 77 L C 1.687 178.462 176.870 -0.159 0.000 1.371 77 L CA 0.087 54.842 54.840 -0.143 0.000 1.196 77 L CB -0.844 41.123 42.059 -0.153 0.000 1.596 77 L HN 0.128 nan 8.230 nan 0.000 0.429 78 E N 0.122 120.245 120.200 -0.129 0.000 2.209 78 E HA -0.189 4.161 4.350 0.000 0.000 0.196 78 E C 1.038 177.562 176.600 -0.127 0.000 0.993 78 E CA 0.956 57.280 56.400 -0.127 0.000 0.819 78 E CB 0.075 29.726 29.700 -0.082 0.000 0.745 78 E HN 0.583 nan 8.360 nan 0.000 0.477 79 N N 0.516 119.153 118.700 -0.104 0.000 2.205 79 N HA 0.043 4.783 4.740 0.000 0.000 0.201 79 N C -0.045 175.410 175.510 -0.091 0.000 1.128 79 N CA -0.149 52.849 53.050 -0.086 0.000 0.867 79 N CB 0.487 38.942 38.487 -0.055 0.000 0.996 79 N HN 0.077 nan 8.380 nan 0.000 0.503 80 L N 1.952 123.105 121.223 -0.117 0.000 2.534 80 L HA -0.018 4.322 4.340 0.000 0.000 0.271 80 L C 1.201 178.009 176.870 -0.103 0.000 1.178 80 L CA 0.823 55.600 54.840 -0.106 0.000 0.907 80 L CB 0.573 42.557 42.059 -0.125 0.000 1.164 80 L HN 0.045 nan 8.230 nan 0.000 0.482 81 Q N 4.927 124.687 119.800 -0.065 0.000 2.442 81 Q HA 0.347 4.687 4.340 0.000 0.000 0.228 81 Q C -0.018 175.967 176.000 -0.026 0.000 0.902 81 Q CA 0.409 56.182 55.803 -0.050 0.000 0.933 81 Q CB 1.072 29.790 28.738 -0.033 0.000 1.071 81 Q HN 0.752 nan 8.270 nan 0.000 0.562 82 I N -0.313 120.247 120.570 -0.016 0.000 2.802 82 I HA 0.376 4.546 4.170 0.000 0.000 0.298 82 I C -1.755 174.370 176.117 0.012 0.000 1.176 82 I CA -0.995 60.307 61.300 0.005 0.000 1.025 82 I CB 2.218 40.220 38.000 0.004 0.000 1.243 82 I HN -0.063 nan 8.210 nan 0.000 0.424 83 I N 7.183 127.773 120.570 0.034 0.000 2.437 83 I HA 0.391 4.561 4.170 0.000 0.000 0.279 83 I C 1.007 177.159 176.117 0.059 0.000 1.028 83 I CA -0.567 60.763 61.300 0.049 0.000 1.142 83 I CB 1.443 39.489 38.000 0.076 0.000 1.266 83 I HN 0.673 nan 8.210 nan 0.000 0.461 84 R N 3.683 124.217 120.500 0.055 0.000 2.091 84 R HA -0.087 4.253 4.340 0.000 0.000 0.238 84 R C 1.453 177.847 176.300 0.157 0.000 1.136 84 R CA 1.222 57.368 56.100 0.077 0.000 0.959 84 R CB -0.132 30.206 30.300 0.063 0.000 0.856 84 R HN 0.970 nan 8.270 nan 0.000 0.437 85 G N 0.561 109.466 108.800 0.176 0.000 2.171 85 G HA2 -0.249 3.711 3.960 0.000 0.000 0.238 85 G HA3 -0.249 3.711 3.960 0.000 0.000 0.238 85 G C 0.145 175.190 174.900 0.243 0.000 1.039 85 G CA 0.381 45.658 45.100 0.295 0.000 0.759 85 G HN 0.286 nan 8.290 nan 0.000 0.501 86 N N -0.254 118.516 118.700 0.117 0.000 2.364 86 N HA 0.065 4.806 4.740 0.000 0.000 0.183 86 N C 1.139 176.607 175.510 -0.071 0.000 1.022 86 N CA 1.381 54.431 53.050 0.000 0.000 0.883 86 N CB -0.034 38.451 38.487 -0.004 0.000 0.965 86 N HN 0.623 nan 8.380 nan 0.000 0.438 87 M N -0.668 118.950 119.600 0.030 0.000 2.433 87 M HA 0.272 4.753 4.480 0.000 0.000 0.290 87 M C -1.132 175.397 176.300 0.382 0.000 1.173 87 M CA -0.500 54.835 55.300 0.059 0.000 0.905 87 M CB 2.156 34.808 32.600 0.086 0.000 1.692 87 M HN -0.091 nan 8.290 nan 0.000 0.462 88 Y N 0.156 120.611 120.300 0.258 0.000 2.488 88 Y HA 0.466 5.016 4.550 0.000 0.000 0.325 88 Y C -0.789 175.227 175.900 0.195 0.000 1.204 88 Y CA -1.074 57.173 58.100 0.244 0.000 1.229 88 Y CB 1.788 40.285 38.460 0.062 0.000 1.274 88 Y HN 0.572 nan 8.280 nan 0.000 0.493 89 Y N 1.816 122.065 120.300 -0.084 0.000 2.328 89 Y HA 0.240 4.790 4.550 0.000 0.000 0.337 89 Y C -0.058 175.797 175.900 -0.075 0.000 0.966 89 Y CA -1.234 56.585 58.100 -0.469 0.000 1.136 89 Y CB 0.677 38.524 38.460 -1.022 0.000 1.170 89 Y HN 0.735 nan 8.280 nan 0.000 0.470 90 E N 3.836 123.664 120.200 -0.619 0.000 3.070 90 E HA -0.339 4.012 4.350 0.000 0.000 0.285 90 E C 0.015 176.541 176.600 -0.123 0.000 0.972 90 E CA 1.210 57.373 56.400 -0.395 0.000 0.915 90 E CB -1.797 27.683 29.700 -0.367 0.000 1.466 90 E HN 0.979 nan 8.360 nan 0.000 0.432 91 N N -2.518 116.167 118.700 -0.024 0.000 2.863 91 N HA -0.246 4.494 4.740 0.000 0.000 0.245 91 N C 0.444 175.998 175.510 0.074 0.000 1.001 91 N CA 1.759 54.861 53.050 0.087 0.000 0.901 91 N CB -1.512 36.996 38.487 0.035 0.000 1.124 91 N HN 0.361 nan 8.380 nan 0.000 0.582 92 S N -2.909 112.655 115.700 -0.227 0.000 2.761 92 S HA 0.211 4.681 4.470 0.000 0.000 0.273 92 S C -0.250 173.678 174.600 -1.120 0.000 1.073 92 S CA -0.337 57.446 58.200 -0.695 0.000 1.048 92 S CB 0.571 63.225 63.200 -0.909 0.000 0.955 92 S HN 0.313 nan 8.310 nan 0.000 0.500 93 Y N 1.201 121.302 120.300 -0.333 0.000 2.361 93 Y HA 0.762 5.312 4.550 0.000 0.000 0.332 93 Y C 1.084 176.863 175.900 -0.202 0.000 1.101 93 Y CA -0.572 57.354 58.100 -0.290 0.000 1.137 93 Y CB 0.947 39.335 38.460 -0.120 0.000 1.207 93 Y HN 0.137 nan 8.280 nan 0.000 0.463 94 A N 2.122 124.921 122.820 -0.036 0.000 2.115 94 A HA 0.255 4.575 4.320 0.000 0.000 0.211 94 A C -0.173 177.504 177.584 0.155 0.000 1.169 94 A CA 0.410 52.519 52.037 0.120 0.000 0.787 94 A CB 0.262 19.292 19.000 0.051 0.000 0.858 94 A HN 0.568 nan 8.150 nan 0.000 0.474 95 L N -0.485 120.792 121.223 0.090 0.000 2.406 95 L HA 0.758 5.098 4.340 0.000 0.000 0.272 95 L C -0.789 176.006 176.870 -0.125 0.000 0.980 95 L CA -0.398 54.453 54.840 0.018 0.000 0.831 95 L CB 1.672 43.771 42.059 0.066 0.000 1.253 95 L HN 0.146 nan 8.230 nan 0.000 0.406 96 A N 5.051 127.724 122.820 -0.245 0.000 2.375 96 A HA 0.719 5.039 4.320 0.000 0.000 0.291 96 A C -1.432 175.862 177.584 -0.484 0.000 1.160 96 A CA -0.484 51.307 52.037 -0.410 0.000 0.747 96 A CB 1.354 20.131 19.000 -0.371 0.000 1.170 96 A HN 0.434 nan 8.150 nan 0.000 0.458 97 V N 4.551 124.054 119.914 -0.684 0.000 2.318 97 V HA 0.412 4.532 4.120 0.000 0.000 0.271 97 V C -0.389 175.463 176.094 -0.403 0.000 1.030 97 V CA 0.006 61.945 62.300 -0.601 0.000 0.844 97 V CB 0.367 31.614 31.823 -0.961 0.000 1.015 97 V HN 0.722 nan 8.190 nan 0.000 0.460 98 L N 3.270 124.327 121.223 -0.277 0.000 2.385 98 L HA 0.513 4.853 4.340 0.000 0.000 0.273 98 L C 0.535 177.336 176.870 -0.116 0.000 0.990 98 L CA -0.769 53.963 54.840 -0.181 0.000 0.821 98 L CB 2.045 44.000 42.059 -0.174 0.000 1.279 98 L HN 0.625 nan 8.230 nan 0.000 0.412 99 S N 2.062 117.754 115.700 -0.014 0.000 3.405 99 S HA -0.171 4.299 4.470 0.000 0.000 0.373 99 S C 0.001 174.591 174.600 -0.018 0.000 0.939 99 S CA 0.303 58.551 58.200 0.080 0.000 1.295 99 S CB -1.372 61.811 63.200 -0.029 0.000 0.919 99 S HN 0.713 nan 8.310 nan 0.000 0.535 100 N N 2.101 120.861 118.700 0.101 0.000 3.105 100 N HA 0.472 5.212 4.740 0.000 0.000 0.256 100 N C -0.468 175.136 175.510 0.157 0.000 1.174 100 N CA -0.156 52.906 53.050 0.020 0.000 1.030 100 N CB 0.253 38.739 38.487 -0.002 0.000 1.305 100 N HN 0.808 nan 8.380 nan 0.000 0.509 101 Y N -1.835 118.432 120.300 -0.055 0.000 2.620 101 Y HA 0.309 4.859 4.550 0.000 0.000 0.331 101 Y C -0.325 175.561 175.900 -0.024 0.000 1.173 101 Y CA -1.366 56.717 58.100 -0.028 0.000 1.076 101 Y CB 0.509 38.963 38.460 -0.009 0.000 1.336 101 Y HN 0.005 nan 8.280 nan 0.000 0.459 102 D N 2.331 122.729 120.400 -0.003 0.000 2.018 102 D HA 0.437 5.078 4.640 0.000 0.000 0.296 102 D C 1.337 177.654 176.300 0.029 0.000 1.100 102 D CA 0.699 54.672 54.000 -0.044 0.000 0.986 102 D CB -0.466 40.350 40.800 0.026 0.000 1.127 102 D HN 0.701 nan 8.370 nan 0.000 0.421 103 A N -0.394 122.480 122.820 0.089 0.000 1.941 103 A HA 0.033 4.354 4.320 0.000 0.000 0.214 103 A C 1.318 178.992 177.584 0.150 0.000 1.368 103 A CA 0.579 52.685 52.037 0.116 0.000 0.651 103 A CB -1.297 17.744 19.000 0.070 0.000 1.064 103 A HN 0.644 nan 8.150 nan 0.000 0.492 104 N N -0.095 118.667 118.700 0.103 0.000 2.926 104 N HA 0.109 4.849 4.740 0.000 0.000 0.284 104 N C -0.653 174.902 175.510 0.075 0.000 1.303 104 N CA 0.275 53.369 53.050 0.074 0.000 1.062 104 N CB -0.178 38.338 38.487 0.049 0.000 1.389 104 N HN 0.148 nan 8.380 nan 0.000 0.538 105 K N -0.787 119.681 120.400 0.114 0.000 3.077 105 K HA -0.147 4.173 4.320 0.000 0.000 0.264 105 K C -0.997 175.656 176.600 0.087 0.000 1.008 105 K CA 0.840 57.158 56.287 0.051 0.000 0.740 105 K CB -2.096 30.378 32.500 -0.043 0.000 1.273 105 K HN 0.460 nan 8.250 nan 0.000 0.477 106 T N -0.424 114.219 114.554 0.147 0.000 2.792 106 T HA 0.759 5.110 4.350 0.000 0.000 0.280 106 T C 0.634 175.419 174.700 0.142 0.000 0.990 106 T CA -0.163 62.006 62.100 0.115 0.000 0.960 106 T CB 1.986 70.904 68.868 0.085 0.000 0.939 106 T HN 0.474 nan 8.240 nan 0.000 0.439 107 G N 1.645 110.516 108.800 0.118 0.000 2.510 107 G HA2 0.465 4.425 3.960 0.000 0.000 0.277 107 G HA3 0.465 4.425 3.960 0.000 0.000 0.277 107 G C -1.501 173.448 174.900 0.081 0.000 1.223 107 G CA -0.903 44.262 45.100 0.108 0.000 0.887 107 G HN 0.704 nan 8.290 nan 0.000 0.485 108 L N 0.864 122.133 121.223 0.076 0.000 2.540 108 L HA 0.425 4.765 4.340 0.000 0.000 0.276 108 L C 1.405 178.329 176.870 0.091 0.000 1.212 108 L CA 1.077 55.959 54.840 0.070 0.000 0.893 108 L CB 0.823 42.923 42.059 0.068 0.000 1.138 108 L HN 0.782 nan 8.230 nan 0.000 0.491 109 K N 2.236 122.684 120.400 0.081 0.000 2.493 109 K HA 0.239 4.559 4.320 0.000 0.000 0.201 109 K C -0.392 176.263 176.600 0.090 0.000 1.355 109 K CA 0.023 56.359 56.287 0.083 0.000 0.953 109 K CB 0.470 33.007 32.500 0.061 0.000 1.316 109 K HN 0.737 nan 8.250 nan 0.000 0.522 110 E N 1.635 121.883 120.200 0.080 0.000 2.145 110 E HA 0.188 4.538 4.350 0.000 0.000 0.262 110 E C -1.378 175.280 176.600 0.095 0.000 0.883 110 E CA -0.372 56.079 56.400 0.085 0.000 0.748 110 E CB 1.861 31.593 29.700 0.053 0.000 1.140 110 E HN -0.003 nan 8.360 nan 0.000 0.417 111 L N 5.471 126.787 121.223 0.154 0.000 2.732 111 L HA 0.289 4.629 4.340 0.000 0.000 0.246 111 L C -2.421 174.549 176.870 0.166 0.000 1.407 111 L CA -1.951 52.982 54.840 0.156 0.000 0.861 111 L CB 0.816 43.030 42.059 0.258 0.000 1.161 111 L HN 0.235 nan 8.230 nan 0.000 0.510 112 P HA 0.034 nan 4.420 nan 0.000 0.244 112 P C -0.147 177.004 177.300 -0.248 0.000 1.723 112 P CA 0.142 63.273 63.100 0.051 0.000 1.110 112 P CB -0.146 31.581 31.700 0.045 0.000 1.972 113 M N 2.447 121.636 119.600 -0.686 0.000 3.706 113 M HA 0.123 4.604 4.480 0.000 0.000 0.204 113 M C 1.654 177.092 176.300 -1.436 0.000 1.455 113 M CA -0.104 54.580 55.300 -1.027 0.000 1.659 113 M CB -0.245 31.684 32.600 -1.118 0.000 1.076 113 M HN 0.153 nan 8.290 nan 0.000 0.577 114 R N -0.811 119.255 120.500 -0.725 0.000 2.377 114 R HA -0.054 4.286 4.340 0.000 0.000 0.207 114 R C 0.532 176.714 176.300 -0.197 0.000 1.075 114 R CA 0.921 56.830 56.100 -0.317 0.000 1.035 114 R CB -0.315 29.938 30.300 -0.078 0.000 0.857 114 R HN 0.468 nan 8.270 nan 0.000 0.475 115 N N 0.074 118.611 118.700 -0.272 0.000 2.168 115 N HA 0.026 4.766 4.740 0.000 0.000 0.216 115 N C -0.419 175.010 175.510 -0.134 0.000 1.259 115 N CA -0.307 52.657 53.050 -0.143 0.000 0.902 115 N CB 0.495 38.915 38.487 -0.111 0.000 1.079 115 N HN 0.096 nan 8.380 nan 0.000 0.507 116 L N 2.847 123.930 121.223 -0.233 0.000 2.774 116 L HA -0.016 4.324 4.340 0.000 0.000 0.279 116 L C 0.886 177.745 176.870 -0.018 0.000 1.137 116 L CA 0.887 55.646 54.840 -0.135 0.000 1.021 116 L CB 0.045 41.977 42.059 -0.211 0.000 1.366 116 L HN 0.057 nan 8.230 nan 0.000 0.471 117 Q N 2.349 122.154 119.800 0.009 0.000 2.246 117 Q HA 0.242 4.583 4.340 0.000 0.000 0.222 117 Q C -0.251 175.785 176.000 0.060 0.000 0.851 117 Q CA 0.053 55.880 55.803 0.039 0.000 0.945 117 Q CB 0.925 29.676 28.738 0.022 0.000 1.122 117 Q HN 0.729 nan 8.270 nan 0.000 0.508 118 E N 0.430 120.667 120.200 0.061 0.000 2.321 118 E HA 0.377 4.727 4.350 0.000 0.000 0.278 118 E C -1.461 175.183 176.600 0.073 0.000 0.902 118 E CA -0.359 56.080 56.400 0.065 0.000 0.758 118 E CB 1.439 31.158 29.700 0.032 0.000 1.213 118 E HN 0.045 nan 8.360 nan 0.000 0.426 119 I N 6.985 127.602 120.570 0.078 0.000 2.862 119 I HA 0.125 4.295 4.170 0.000 0.000 0.285 119 I C 0.905 177.009 176.117 -0.021 0.000 1.339 119 I CA -0.268 61.066 61.300 0.058 0.000 1.002 119 I CB 0.515 38.580 38.000 0.108 0.000 1.618 119 I HN 0.680 nan 8.210 nan 0.000 0.593 120 L N 2.539 123.715 121.223 -0.078 0.000 2.082 120 L HA -0.226 4.114 4.340 0.000 0.000 0.223 120 L C 0.751 177.342 176.870 -0.465 0.000 1.086 120 L CA 1.709 56.386 54.840 -0.271 0.000 0.793 120 L CB -0.627 41.233 42.059 -0.332 0.000 0.896 120 L HN 0.580 nan 8.230 nan 0.000 0.441 121 H N -1.610 117.454 119.070 -0.010 0.000 2.865 121 H HA 0.546 5.102 4.556 0.000 0.000 0.372 121 H C 0.184 175.230 175.328 -0.470 0.000 1.173 121 H CA -0.011 55.961 56.048 -0.127 0.000 1.147 121 H CB 1.626 31.460 29.762 0.121 0.000 1.805 121 H HN 0.134 nan 8.280 nan 0.000 0.553 122 G N -0.075 107.978 108.800 -1.245 0.000 2.733 122 G HA2 0.155 4.115 3.960 0.000 0.000 0.686 122 G HA3 0.155 4.115 3.960 0.000 0.000 0.686 122 G C -0.492 173.781 174.900 -1.044 0.000 1.373 122 G CA -0.310 43.904 45.100 -1.478 0.000 0.838 122 G HN 0.785 nan 8.290 nan 0.000 0.588 123 A N -0.184 122.247 122.820 -0.648 0.000 2.252 123 A HA 0.917 5.237 4.320 0.000 0.000 0.305 123 A C 0.438 178.069 177.584 0.079 0.000 1.097 123 A CA 0.109 52.051 52.037 -0.159 0.000 0.849 123 A CB 1.407 20.336 19.000 -0.119 0.000 1.142 123 A HN 1.956 nan 8.150 nan 0.000 0.499 124 V N 0.071 120.075 119.914 0.149 0.000 2.769 124 V HA 0.756 4.876 4.120 0.000 0.000 0.312 124 V C 0.044 176.152 176.094 0.024 0.000 1.058 124 V CA -0.624 61.701 62.300 0.042 0.000 0.952 124 V CB 1.642 33.311 31.823 -0.257 0.000 1.019 124 V HN 0.960 nan 8.190 nan 0.000 0.445 125 R N 2.482 122.851 120.500 -0.219 0.000 2.605 125 R HA 0.490 4.830 4.340 0.000 0.000 0.291 125 R C -2.195 173.891 176.300 -0.358 0.000 1.226 125 R CA -0.329 55.530 56.100 -0.402 0.000 0.981 125 R CB 0.835 30.466 30.300 -1.116 0.000 1.215 125 R HN 0.497 nan 8.270 nan 0.000 0.428 126 F N 1.950 121.666 119.950 -0.391 0.000 2.425 126 F HA 0.704 5.231 4.527 0.000 0.000 0.331 126 F C 0.268 175.856 175.800 -0.353 0.000 1.085 126 F CA -0.234 57.551 58.000 -0.359 0.000 1.028 126 F CB 2.365 41.059 39.000 -0.510 0.000 1.177 126 F HN 0.494 nan 8.300 nan 0.000 0.487 127 S N 2.802 118.430 115.700 -0.120 0.000 2.602 127 S HA 0.257 4.727 4.470 0.000 0.000 0.301 127 S C -1.156 173.412 174.600 -0.053 0.000 1.091 127 S CA -0.863 57.271 58.200 -0.111 0.000 0.895 127 S CB 0.147 63.271 63.200 -0.128 0.000 1.090 127 S HN 0.841 nan 8.310 nan 0.000 0.449 128 N N 2.846 121.523 118.700 -0.039 0.000 2.726 128 N HA -0.124 4.616 4.740 0.000 0.000 0.253 128 N C -1.178 174.354 175.510 0.036 0.000 1.059 128 N CA 0.419 53.464 53.050 -0.009 0.000 0.701 128 N CB -0.957 37.592 38.487 0.103 0.000 0.899 128 N HN 0.616 nan 8.380 nan 0.000 0.548 129 N N 0.004 118.710 118.700 0.010 0.000 2.818 129 N HA 0.160 4.900 4.740 0.000 0.000 0.301 129 N C -2.017 173.505 175.510 0.019 0.000 1.821 129 N CA -1.017 52.078 53.050 0.074 0.000 0.930 129 N CB 1.090 39.663 38.487 0.143 0.000 1.263 129 N HN 0.181 nan 8.380 nan 0.000 0.487 130 P HA -0.192 nan 4.420 nan 0.000 0.219 130 P C 0.784 178.077 177.300 -0.011 0.000 1.147 130 P CA 1.327 64.337 63.100 -0.150 0.000 0.821 130 P CB 0.447 31.916 31.700 -0.385 0.000 0.771 131 A N -2.718 120.130 122.820 0.047 0.000 2.469 131 A HA 0.186 4.506 4.320 0.000 0.000 0.245 131 A C 0.510 178.152 177.584 0.098 0.000 1.221 131 A CA -0.232 51.855 52.037 0.083 0.000 0.946 131 A CB -0.364 18.691 19.000 0.091 0.000 1.049 131 A HN 0.072 nan 8.150 nan 0.000 0.529 132 L N 1.535 122.833 121.223 0.124 0.000 2.562 132 L HA 0.208 4.548 4.340 0.000 0.000 0.271 132 L C -0.034 176.919 176.870 0.137 0.000 1.167 132 L CA -0.052 54.888 54.840 0.165 0.000 0.917 132 L CB -0.459 41.757 42.059 0.262 0.000 1.187 132 L HN 0.393 nan 8.230 nan 0.000 0.482 133 c N 4.910 123.570 118.600 0.100 0.000 2.335 133 c HA 0.437 5.007 4.570 0.000 0.000 0.363 133 c C 1.575 175.667 174.090 0.004 0.000 1.198 133 c CA -0.609 55.744 56.329 0.039 0.000 2.279 133 c CB 1.084 43.604 42.510 0.017 0.000 2.334 133 c HN 1.036 nan 8.230 nan 0.000 0.559 134 N N 0.096 118.754 118.700 -0.069 0.000 2.502 134 N HA -0.245 4.495 4.740 0.000 0.000 0.217 134 N C 1.239 176.553 175.510 -0.326 0.000 0.320 134 N CA 2.183 55.136 53.050 -0.160 0.000 4.005 134 N CB -1.471 36.952 38.487 -0.107 0.000 0.857 134 N HN 0.562 nan 8.380 nan 0.000 0.254 135 V N 3.196 122.933 119.914 -0.295 0.000 2.352 135 V HA -0.334 3.786 4.120 0.000 0.000 0.263 135 V C 2.646 178.077 176.094 -1.106 0.000 1.103 135 V CA 2.787 64.744 62.300 -0.572 0.000 1.099 135 V CB -0.782 30.954 31.823 -0.144 0.000 0.685 135 V HN 0.595 nan 8.190 nan 0.000 0.455 136 E N 1.602 121.126 120.200 -1.127 0.000 2.209 136 E HA -0.247 4.103 4.350 0.000 0.000 0.196 136 E C 2.126 178.301 176.600 -0.709 0.000 0.993 136 E CA 1.973 57.594 56.400 -1.298 0.000 0.819 136 E CB -0.755 28.673 29.700 -0.454 0.000 0.745 136 E HN 0.789 nan 8.360 nan 0.000 0.477 137 S N 0.441 115.798 115.700 -0.571 0.000 2.481 137 S HA -0.001 4.469 4.470 0.000 0.000 0.231 137 S C 1.195 175.480 174.600 -0.525 0.000 0.996 137 S CA -0.250 57.689 58.200 -0.436 0.000 0.942 137 S CB -0.344 62.637 63.200 -0.365 0.000 0.768 137 S HN 0.114 nan 8.310 nan 0.000 0.520 138 I N 2.904 123.004 120.570 -0.783 0.000 2.710 138 I HA 0.073 4.243 4.170 0.000 0.000 0.286 138 I C 0.468 176.172 176.117 -0.687 0.000 1.181 138 I CA 0.438 61.157 61.300 -0.969 0.000 1.430 138 I CB -0.084 36.929 38.000 -1.644 0.000 1.367 138 I HN 0.497 nan 8.210 nan 0.000 0.577 139 Q N 5.796 125.268 119.800 -0.547 0.000 2.390 139 Q HA 0.110 4.450 4.340 0.000 0.000 0.249 139 Q C -0.219 175.623 176.000 -0.263 0.000 0.996 139 Q CA -0.212 55.432 55.803 -0.265 0.000 0.899 139 Q CB 0.544 29.180 28.738 -0.170 0.000 1.216 139 Q HN 0.581 nan 8.270 nan 0.000 0.465 140 W N 1.341 122.623 121.300 -0.030 0.000 3.180 140 W HA 0.104 4.765 4.660 0.000 0.000 0.254 140 W C 1.932 178.486 176.519 0.059 0.000 1.318 140 W CA -0.249 57.121 57.345 0.042 0.000 1.608 140 W CB 0.210 29.718 29.460 0.080 0.000 1.124 140 W HN 0.568 nan 8.180 nan 0.000 0.694 141 R N 0.766 121.379 120.500 0.188 0.000 2.189 141 R HA -0.134 4.206 4.340 0.000 0.000 0.218 141 R C 1.714 178.075 176.300 0.102 0.000 1.074 141 R CA 1.498 57.681 56.100 0.139 0.000 0.991 141 R CB -0.321 30.033 30.300 0.090 0.000 0.883 141 R HN 0.079 nan 8.270 nan 0.000 0.457 142 D N -0.295 120.145 120.400 0.067 0.000 2.350 142 D HA -0.005 4.635 4.640 0.000 0.000 0.213 142 D C 1.441 177.783 176.300 0.070 0.000 1.031 142 D CA 0.474 54.501 54.000 0.045 0.000 0.861 142 D CB 0.399 41.200 40.800 0.001 0.000 0.926 142 D HN 0.325 nan 8.370 nan 0.000 0.520 143 I N -0.146 120.496 120.570 0.120 0.000 3.300 143 I HA 0.030 4.200 4.170 0.000 0.000 0.279 143 I C 0.813 177.056 176.117 0.211 0.000 1.172 143 I CA 0.099 61.499 61.300 0.167 0.000 1.431 143 I CB 0.685 38.816 38.000 0.218 0.000 1.240 143 I HN -0.250 nan 8.210 nan 0.000 0.453 144 V N 0.627 120.702 119.914 0.268 0.000 3.036 144 V HA 0.158 4.278 4.120 0.000 0.000 0.308 144 V C 0.538 176.751 176.094 0.198 0.000 1.070 144 V CA -0.570 61.872 62.300 0.237 0.000 1.056 144 V CB 1.613 33.605 31.823 0.281 0.000 1.084 144 V HN 0.236 nan 8.190 nan 0.000 0.471 145 S N 1.183 117.016 115.700 0.221 0.000 2.549 145 S HA 0.034 4.505 4.470 0.000 0.000 0.283 145 S C 1.286 176.043 174.600 0.262 0.000 1.320 145 S CA -0.170 58.188 58.200 0.264 0.000 1.058 145 S CB 0.688 64.151 63.200 0.439 0.000 0.882 145 S HN 0.777 nan 8.310 nan 0.000 0.498 146 S N 3.491 119.287 115.700 0.160 0.000 2.571 146 S HA -0.066 4.404 4.470 0.000 0.000 0.245 146 S C 0.543 175.176 174.600 0.056 0.000 0.976 146 S CA 0.828 59.090 58.200 0.104 0.000 0.954 146 S CB -0.266 62.975 63.200 0.068 0.000 0.756 146 S HN 0.740 nan 8.310 nan 0.000 0.535 147 D N -0.244 120.179 120.400 0.038 0.000 2.367 147 D HA 0.182 4.822 4.640 0.000 0.000 0.207 147 D C 0.517 176.561 176.300 -0.426 0.000 1.034 147 D CA 0.362 54.230 54.000 -0.220 0.000 0.861 147 D CB 0.045 40.624 40.800 -0.368 0.000 0.943 147 D HN 0.437 nan 8.370 nan 0.000 0.515 148 F N -0.197 119.776 119.950 0.039 0.000 2.706 148 F HA 0.299 4.826 4.527 0.000 0.000 0.313 148 F C 1.805 177.620 175.800 0.025 0.000 1.096 148 F CA -0.208 57.801 58.000 0.015 0.000 1.219 148 F CB 0.061 39.059 39.000 -0.003 0.000 1.051 148 F HN -0.175 nan 8.300 nan 0.000 0.568 149 L N 0.127 121.461 121.223 0.186 0.000 2.129 149 L HA -0.245 4.095 4.340 0.000 0.000 0.212 149 L C 2.419 179.349 176.870 0.100 0.000 1.087 149 L CA 1.895 56.823 54.840 0.145 0.000 0.757 149 L CB -0.586 41.546 42.059 0.123 0.000 0.896 149 L HN 0.268 nan 8.230 nan 0.000 0.434 150 S N -2.177 113.562 115.700 0.065 0.000 2.528 150 S HA -0.051 4.419 4.470 0.000 0.000 0.219 150 S C 1.494 176.120 174.600 0.043 0.000 0.985 150 S CA 0.491 58.715 58.200 0.040 0.000 0.914 150 S CB -0.280 62.926 63.200 0.011 0.000 0.776 150 S HN 0.344 nan 8.310 nan 0.000 0.526 151 N N 0.873 119.612 118.700 0.064 0.000 2.412 151 N HA 0.255 4.995 4.740 0.000 0.000 0.184 151 N C 0.501 176.074 175.510 0.105 0.000 1.101 151 N CA -0.067 53.022 53.050 0.065 0.000 0.881 151 N CB -0.296 38.252 38.487 0.102 0.000 0.969 151 N HN 0.529 nan 8.380 nan 0.000 0.459 152 M N -0.114 119.552 119.600 0.111 0.000 2.245 152 M HA -0.029 4.451 4.480 0.000 0.000 0.312 152 M C -0.074 176.278 176.300 0.088 0.000 1.070 152 M CA 0.737 56.098 55.300 0.101 0.000 1.162 152 M CB 0.499 33.133 32.600 0.057 0.000 1.448 152 M HN -0.021 nan 8.290 nan 0.000 0.446 153 S N 5.211 120.940 115.700 0.048 0.000 2.598 153 S HA 0.258 4.728 4.470 0.000 0.000 0.209 153 S C -0.304 174.232 174.600 -0.107 0.000 1.029 153 S CA -0.976 57.218 58.200 -0.011 0.000 1.172 153 S CB 0.011 63.214 63.200 0.005 0.000 1.427 153 S HN 0.725 nan 8.310 nan 0.000 0.418 154 M N 0.614 120.139 119.600 -0.126 0.000 2.113 154 M HA 0.636 5.116 4.480 0.000 0.000 0.288 154 M C -0.582 175.463 176.300 -0.424 0.000 1.225 154 M CA 0.759 55.902 55.300 -0.262 0.000 1.148 154 M CB -0.787 31.798 32.600 -0.025 0.000 1.388 154 M HN 0.273 nan 8.290 nan 0.000 0.469 155 D N 0.014 119.742 120.400 -1.121 0.000 2.540 155 D HA 0.376 5.017 4.640 0.000 0.000 0.201 155 D C -1.845 173.648 176.300 -1.345 0.000 0.980 155 D CA -0.251 53.256 54.000 -0.822 0.000 0.896 155 D CB 0.367 40.946 40.800 -0.368 0.000 3.727 155 D HN 0.601 nan 8.370 nan 0.000 0.466 156 F N 0.709 120.657 119.950 -0.003 0.000 2.548 156 F HA 0.212 4.739 4.527 0.000 0.000 0.379 156 F C 0.230 176.031 175.800 0.001 0.000 1.380 156 F CA -0.685 57.320 58.000 0.007 0.000 1.095 156 F CB 0.266 39.242 39.000 -0.039 0.000 1.270 156 F HN 0.082 nan 8.300 nan 0.000 0.509 157 Q N 2.840 122.689 119.800 0.081 0.000 2.276 157 Q HA 0.209 4.549 4.340 0.000 0.000 0.267 157 Q C 0.167 176.193 176.000 0.044 0.000 1.135 157 Q CA 0.282 56.117 55.803 0.054 0.000 0.910 157 Q CB 0.390 29.135 28.738 0.011 0.000 1.271 157 Q HN 0.773 nan 8.270 nan 0.000 0.417 158 N N 0.038 118.778 118.700 0.065 0.000 3.512 158 N HA 0.177 4.918 4.740 0.000 0.000 0.360 158 N C -0.836 174.741 175.510 0.110 0.000 1.593 158 N CA -0.968 52.124 53.050 0.071 0.000 0.672 158 N CB 0.848 39.387 38.487 0.088 0.000 2.105 158 N HN 0.513 nan 8.380 nan 0.000 0.645 159 H N 0.640 119.711 119.070 0.002 0.000 2.821 159 H HA 0.261 4.817 4.556 0.000 0.000 0.262 159 H C 0.647 175.977 175.328 0.004 0.000 1.402 159 H CA -0.571 55.477 56.048 -0.001 0.000 1.293 159 H CB 0.142 29.903 29.762 -0.001 0.000 1.533 159 H HN 0.495 nan 8.280 nan 0.000 0.528 160 L N 3.143 124.392 121.223 0.043 0.000 2.151 160 L HA -0.237 4.104 4.340 0.000 0.000 0.215 160 L C 2.617 179.371 176.870 -0.193 0.000 1.084 160 L CA 1.562 56.369 54.840 -0.055 0.000 0.764 160 L CB -0.380 41.678 42.059 -0.001 0.000 0.891 160 L HN 0.715 nan 8.230 nan 0.000 0.435 161 G N -0.763 107.825 108.800 -0.354 0.000 2.422 161 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 161 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 161 G C 1.656 176.240 174.900 -0.527 0.000 1.140 161 G CA 0.833 45.685 45.100 -0.413 0.000 0.775 161 G HN 0.535 nan 8.290 nan 0.000 0.545 162 S N -1.169 114.012 115.700 -0.863 0.000 2.562 162 S HA 0.106 4.576 4.470 0.000 0.000 0.221 162 S C 0.729 175.216 174.600 -0.188 0.000 0.975 162 S CA -0.256 57.709 58.200 -0.391 0.000 0.918 162 S CB -0.386 62.667 63.200 -0.245 0.000 0.772 162 S HN 0.175 nan 8.310 nan 0.000 0.531 163 c N 2.844 121.333 118.600 -0.186 0.000 2.273 163 c HA 0.518 5.088 4.570 0.000 0.000 0.328 163 c C 0.654 174.693 174.090 -0.085 0.000 1.275 163 c CA -1.009 55.260 56.329 -0.100 0.000 1.704 163 c CB 0.137 42.598 42.510 -0.082 0.000 2.326 163 c HN 0.552 nan 8.230 nan 0.000 0.517 164 Q N 1.340 121.103 119.800 -0.061 0.000 2.535 164 Q HA 0.184 4.525 4.340 0.000 0.000 0.228 164 Q C 0.039 176.006 176.000 -0.055 0.000 1.062 164 Q CA 0.147 55.919 55.803 -0.051 0.000 0.967 164 Q CB 0.749 29.465 28.738 -0.036 0.000 1.273 164 Q HN 0.588 nan 8.270 nan 0.000 0.554 165 K N 0.214 120.584 120.400 -0.050 0.000 2.270 165 K HA 0.079 4.400 4.320 0.000 0.000 0.276 165 K C 0.486 177.052 176.600 -0.056 0.000 1.023 165 K CA -0.665 55.590 56.287 -0.055 0.000 0.955 165 K CB 0.709 33.181 32.500 -0.047 0.000 0.975 165 K HN 0.674 nan 8.250 nan 0.000 0.471 166 c N 1.646 120.204 118.600 -0.071 0.000 3.038 166 c HA -0.209 4.361 4.570 0.000 0.000 0.289 166 c C 0.880 174.937 174.090 -0.054 0.000 1.190 166 c CA 1.239 57.523 56.329 -0.075 0.000 1.807 166 c CB -0.644 41.806 42.510 -0.100 0.000 1.951 166 c HN 1.052 nan 8.230 nan 0.000 0.414 167 D N -3.851 116.517 120.400 -0.053 0.000 2.951 167 D HA 0.182 4.822 4.640 0.000 0.000 0.262 167 D C -2.343 173.932 176.300 -0.042 0.000 1.110 167 D CA -0.722 53.254 54.000 -0.041 0.000 0.724 167 D CB 0.339 41.119 40.800 -0.034 0.000 1.516 167 D HN -0.078 nan 8.370 nan 0.000 0.447 168 P HA -0.081 nan 4.420 nan 0.000 0.214 168 P C 0.734 178.013 177.300 -0.034 0.000 1.163 168 P CA 1.239 64.320 63.100 -0.033 0.000 0.883 168 P CB 0.023 31.707 31.700 -0.026 0.000 0.788 169 S N -2.243 113.439 115.700 -0.030 0.000 2.906 169 S HA 0.051 4.522 4.470 0.000 0.000 0.234 169 S C 0.367 174.946 174.600 -0.036 0.000 0.973 169 S CA -0.373 57.809 58.200 -0.029 0.000 1.036 169 S CB -1.725 61.462 63.200 -0.023 0.000 0.798 169 S HN 0.029 nan 8.310 nan 0.000 0.498 170 c N 2.843 121.414 118.600 -0.047 0.000 2.319 170 c HA 0.511 5.081 4.570 0.000 0.000 0.335 170 c C -2.303 171.745 174.090 -0.069 0.000 1.274 170 c CA -1.646 54.645 56.329 -0.062 0.000 1.806 170 c CB 0.707 43.168 42.510 -0.081 0.000 2.329 170 c HN 0.347 nan 8.230 nan 0.000 0.524 171 P HA 0.124 nan 4.420 nan 0.000 0.264 171 P C -0.178 177.068 177.300 -0.091 0.000 1.236 171 P CA 0.810 63.867 63.100 -0.071 0.000 0.811 171 P CB -0.196 31.464 31.700 -0.067 0.000 0.840 172 N N 2.914 121.567 118.700 -0.079 0.000 2.758 172 N HA -0.160 4.580 4.740 0.000 0.000 0.248 172 N C 0.726 176.172 175.510 -0.107 0.000 1.076 172 N CA 1.141 54.140 53.050 -0.085 0.000 0.696 172 N CB -2.203 36.232 38.487 -0.087 0.000 0.979 172 N HN 0.698 nan 8.380 nan 0.000 0.550 173 G N -1.197 107.542 108.800 -0.102 0.000 2.366 173 G HA2 -0.295 3.665 3.960 0.000 0.000 0.299 173 G HA3 -0.295 3.665 3.960 0.000 0.000 0.299 173 G C -0.215 174.584 174.900 -0.168 0.000 1.020 173 G CA 0.608 45.637 45.100 -0.117 0.000 1.026 173 G HN 0.561 nan 8.290 nan 0.000 0.512 174 S N -0.449 115.138 115.700 -0.189 0.000 2.456 174 S HA 0.721 5.192 4.470 0.000 0.000 0.316 174 S C 0.295 174.725 174.600 -0.283 0.000 1.089 174 S CA 0.007 58.037 58.200 -0.284 0.000 1.101 174 S CB 1.583 64.607 63.200 -0.294 0.000 0.995 174 S HN 1.515 nan 8.310 nan 0.000 0.468 175 c N 1.383 119.766 118.600 -0.362 0.000 3.239 175 c HA 0.638 5.209 4.570 0.000 0.000 0.329 175 c C -0.095 173.778 174.090 -0.361 0.000 1.252 175 c CA -1.080 55.089 56.329 -0.267 0.000 1.323 175 c CB -0.170 42.262 42.510 -0.130 0.000 1.663 175 c HN 0.944 nan 8.230 nan 0.000 0.487 176 W N 1.828 123.054 121.300 -0.124 0.000 3.077 176 W HA 0.502 5.162 4.660 0.000 0.000 0.266 176 W C 1.269 177.748 176.519 -0.067 0.000 1.300 176 W CA 1.127 58.410 57.345 -0.104 0.000 1.586 176 W CB 0.415 29.824 29.460 -0.084 0.000 1.103 176 W HN 1.259 nan 8.180 nan 0.000 0.652 177 G N -0.976 107.894 108.800 0.117 0.000 2.650 177 G HA2 0.552 4.512 3.960 0.000 0.000 0.310 177 G HA3 0.552 4.512 3.960 0.000 0.000 0.310 177 G C -1.518 173.392 174.900 0.017 0.000 1.270 177 G CA -0.411 44.727 45.100 0.064 0.000 0.810 177 G HN 0.035 nan 8.290 nan 0.000 0.493 178 A N -1.338 121.489 122.820 0.011 0.000 2.322 178 A HA 0.879 5.199 4.320 0.000 0.000 0.269 178 A C 0.958 178.542 177.584 0.000 0.000 1.094 178 A CA 1.009 53.043 52.037 -0.004 0.000 0.807 178 A CB 0.208 19.204 19.000 -0.007 0.000 1.047 178 A HN 2.759 nan 8.150 nan 0.000 0.487 179 G N 0.435 109.230 108.800 -0.008 0.000 2.730 179 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 179 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 179 G C 0.228 175.125 174.900 -0.005 0.000 1.343 179 G CA 0.191 45.287 45.100 -0.006 0.000 0.826 179 G HN 0.786 nan 8.290 nan 0.000 0.582 180 E N 0.537 120.734 120.200 -0.007 0.000 2.031 180 E HA -0.168 4.182 4.350 0.000 0.000 0.193 180 E C 2.385 178.986 176.600 0.002 0.000 0.994 180 E CA 1.565 57.961 56.400 -0.007 0.000 0.800 180 E CB -0.151 29.545 29.700 -0.008 0.000 0.752 180 E HN 0.840 nan 8.360 nan 0.000 0.447 181 E N 0.627 120.830 120.200 0.005 0.000 2.444 181 E HA -0.208 4.143 4.350 0.000 0.000 0.204 181 E C 0.948 177.564 176.600 0.026 0.000 1.049 181 E CA 0.948 57.354 56.400 0.010 0.000 0.872 181 E CB -0.175 29.527 29.700 0.005 0.000 0.791 181 E HN 0.130 nan 8.360 nan 0.000 0.548 182 N N -0.007 118.716 118.700 0.039 0.000 2.200 182 N HA 0.114 4.854 4.740 0.000 0.000 0.224 182 N C -0.762 174.805 175.510 0.095 0.000 1.179 182 N CA -0.224 52.880 53.050 0.090 0.000 0.877 182 N CB 0.479 39.024 38.487 0.096 0.000 1.072 182 N HN 0.103 nan 8.380 nan 0.000 0.519 183 c N 1.434 120.056 118.600 0.036 0.000 2.662 183 c HA 0.062 4.632 4.570 0.000 0.000 0.420 183 c C 1.442 175.543 174.090 0.018 0.000 1.314 183 c CA -0.471 55.853 56.329 -0.009 0.000 1.963 183 c CB -0.103 42.392 42.510 -0.024 0.000 2.686 183 c HN 0.407 nan 8.230 nan 0.000 0.609 184 Q N 3.079 122.840 119.800 -0.064 0.000 2.371 184 Q HA 0.022 4.362 4.340 0.000 0.000 0.254 184 Q C -0.136 175.856 176.000 -0.012 0.000 1.264 184 Q CA 0.446 56.222 55.803 -0.046 0.000 0.904 184 Q CB 0.057 28.652 28.738 -0.238 0.000 1.507 184 Q HN 0.593 nan 8.270 nan 0.000 0.495 185 K N 4.408 124.832 120.400 0.039 0.000 2.419 185 K HA 0.062 4.382 4.320 0.000 0.000 0.282 185 K C -0.464 176.140 176.600 0.006 0.000 1.056 185 K CA 0.244 56.541 56.287 0.016 0.000 1.035 185 K CB 0.279 32.792 32.500 0.023 0.000 0.921 185 K HN 0.535 nan 8.250 nan 0.000 0.472 186 L N 2.848 124.065 121.223 -0.010 0.000 2.325 186 L HA 0.263 4.603 4.340 0.000 0.000 0.279 186 L C 1.056 177.926 176.870 -0.001 0.000 1.054 186 L CA -0.306 54.527 54.840 -0.012 0.000 0.804 186 L CB 1.442 43.486 42.059 -0.025 0.000 1.200 186 L HN 0.841 nan 8.230 nan 0.000 0.436 187 T N -2.883 111.674 114.554 0.005 0.000 3.407 187 T HA 0.167 4.518 4.350 0.000 0.000 0.308 187 T C 0.426 175.135 174.700 0.016 0.000 0.919 187 T CA -0.433 61.673 62.100 0.011 0.000 0.960 187 T CB 0.357 69.234 68.868 0.015 0.000 1.193 187 T HN 0.634 nan 8.240 nan 0.000 0.568 188 K N 0.468 120.877 120.400 0.015 0.000 2.638 188 K HA 0.400 4.720 4.320 0.000 0.000 0.207 188 K C 1.265 177.875 176.600 0.016 0.000 1.429 188 K CA -0.120 56.180 56.287 0.021 0.000 0.957 188 K CB 0.399 32.918 32.500 0.032 0.000 1.733 188 K HN 0.060 nan 8.250 nan 0.000 0.474 189 I N 3.338 123.916 120.570 0.013 0.000 2.567 189 I HA -0.156 4.015 4.170 0.000 0.000 0.257 189 I C 1.987 178.105 176.117 0.002 0.000 1.184 189 I CA 1.353 62.659 61.300 0.009 0.000 1.451 189 I CB -0.637 37.366 38.000 0.004 0.000 1.089 189 I HN 0.391 nan 8.210 nan 0.000 0.441 190 I N -2.388 118.182 120.570 -0.001 0.000 3.855 190 I HA 0.174 4.344 4.170 0.000 0.000 0.327 190 I C 0.595 176.712 176.117 0.000 0.000 1.359 190 I CA -0.424 60.874 61.300 -0.003 0.000 1.142 190 I CB -0.576 37.419 38.000 -0.008 0.000 1.041 190 I HN -0.110 nan 8.210 nan 0.000 0.403 191 c N 2.363 120.966 118.600 0.004 0.000 2.605 191 c HA 0.572 5.142 4.570 0.000 0.000 0.404 191 c C 1.516 175.608 174.090 0.004 0.000 1.284 191 c CA -0.557 55.775 56.329 0.005 0.000 2.199 191 c CB 0.678 43.194 42.510 0.009 0.000 2.647 191 c HN 0.644 nan 8.230 nan 0.000 0.604 192 A N 2.829 125.651 122.820 0.003 0.000 2.981 192 A HA 0.141 4.461 4.320 0.000 0.000 0.280 192 A C 1.523 179.108 177.584 0.002 0.000 1.797 192 A CA 0.384 52.422 52.037 0.002 0.000 1.456 192 A CB -0.665 18.336 19.000 0.001 0.000 1.057 192 A HN 1.103 nan 8.150 nan 0.000 0.602 193 Q N 1.113 120.915 119.800 0.002 0.000 2.644 193 Q HA -0.496 3.844 4.340 0.000 0.000 0.237 193 Q C 1.624 177.625 176.000 0.002 0.000 1.472 193 Q CA 3.204 59.008 55.803 0.002 0.000 1.018 193 Q CB -0.712 28.027 28.738 0.002 0.000 0.905 193 Q HN 0.960 nan 8.270 nan 0.000 0.573 194 Q N -0.540 119.260 119.800 -0.000 0.000 2.561 194 Q HA 0.058 4.398 4.340 0.000 0.000 0.217 194 Q C 0.247 176.245 176.000 -0.004 0.000 0.980 194 Q CA 0.879 56.681 55.803 -0.002 0.000 0.927 194 Q CB -0.213 28.523 28.738 -0.004 0.000 0.980 194 Q HN 0.354 nan 8.270 nan 0.000 0.525 195 c N 0.906 119.505 118.600 -0.002 0.000 2.443 195 c HA 0.365 4.935 4.570 0.000 0.000 0.369 195 c C 1.776 175.865 174.090 -0.001 0.000 1.241 195 c CA -0.103 56.224 56.329 -0.004 0.000 2.413 195 c CB 1.311 43.822 42.510 0.001 0.000 2.451 195 c HN 0.644 nan 8.230 nan 0.000 0.595 196 S N 0.159 115.856 115.700 -0.005 0.000 2.511 196 S HA 0.410 4.880 4.470 0.000 0.000 0.214 196 S C 0.522 175.130 174.600 0.013 0.000 0.997 196 S CA 0.360 58.561 58.200 0.001 0.000 0.908 196 S CB 0.106 63.302 63.200 -0.007 0.000 0.803 196 S HN 1.178 nan 8.310 nan 0.000 0.504 197 G N 0.513 109.322 108.800 0.016 0.000 2.706 197 G HA2 0.517 4.477 3.960 0.000 0.000 0.307 197 G HA3 0.517 4.477 3.960 0.000 0.000 0.307 197 G C -1.352 173.564 174.900 0.027 0.000 1.307 197 G CA -1.147 43.969 45.100 0.027 0.000 0.790 197 G HN 0.123 nan 8.290 nan 0.000 0.503 198 R N -0.960 119.560 120.500 0.032 0.000 2.655 198 R HA 0.121 4.461 4.340 0.000 0.000 0.266 198 R C 0.423 176.739 176.300 0.027 0.000 0.981 198 R CA 0.847 56.965 56.100 0.030 0.000 1.098 198 R CB -0.674 29.645 30.300 0.032 0.000 0.928 198 R HN 0.888 nan 8.270 nan 0.000 0.425 199 c N -0.304 118.309 118.600 0.022 0.000 3.307 199 c HA 0.694 5.264 4.570 0.000 0.000 0.350 199 c C 0.909 175.009 174.090 0.016 0.000 1.549 199 c CA -1.030 55.311 56.329 0.019 0.000 1.396 199 c CB 1.931 44.449 42.510 0.013 0.000 1.970 199 c HN 0.980 nan 8.230 nan 0.000 0.441 200 R N 0.617 121.126 120.500 0.014 0.000 2.596 200 R HA 0.612 4.952 4.340 0.000 0.000 0.369 200 R C 0.332 176.636 176.300 0.007 0.000 1.042 200 R CA 0.499 56.606 56.100 0.011 0.000 1.120 200 R CB 0.327 30.634 30.300 0.013 0.000 1.353 200 R HN 1.417 nan 8.270 nan 0.000 0.564 201 G N -0.391 108.413 108.800 0.006 0.000 2.340 201 G HA2 0.060 4.020 3.960 0.000 0.000 0.299 201 G HA3 0.060 4.020 3.960 0.000 0.000 0.299 201 G C -0.638 174.263 174.900 0.001 0.000 1.291 201 G CA -0.686 44.415 45.100 0.002 0.000 0.841 201 G HN -0.149 nan 8.290 nan 0.000 0.500 202 K N -0.228 120.172 120.400 -0.001 0.000 2.323 202 K HA 0.313 4.633 4.320 0.000 0.000 0.197 202 K C 1.660 178.260 176.600 -0.000 0.000 1.043 202 K CA 0.858 57.144 56.287 -0.001 0.000 0.997 202 K CB 0.222 32.719 32.500 -0.004 0.000 0.807 202 K HN 1.024 nan 8.250 nan 0.000 0.497 203 S N 1.202 116.902 115.700 0.000 0.000 2.593 203 S HA 0.180 4.650 4.470 0.000 0.000 0.269 203 S C -2.083 172.518 174.600 0.002 0.000 1.334 203 S CA -1.060 57.141 58.200 0.001 0.000 1.015 203 S CB 0.871 64.071 63.200 0.001 0.000 0.912 203 S HN -0.028 nan 8.310 nan 0.000 0.541 204 P HA 0.130 nan 4.420 nan 0.000 0.231 204 P C 0.778 178.079 177.300 0.002 0.000 1.168 204 P CA 0.473 63.574 63.100 0.001 0.000 0.779 204 P CB 0.039 31.739 31.700 -0.000 0.000 0.844 205 S N -0.857 114.845 115.700 0.003 0.000 2.528 205 S HA 0.012 4.482 4.470 0.000 0.000 0.219 205 S C 0.709 175.313 174.600 0.007 0.000 0.985 205 S CA 0.587 58.790 58.200 0.005 0.000 0.914 205 S CB -0.474 62.729 63.200 0.005 0.000 0.776 205 S HN 0.169 nan 8.310 nan 0.000 0.526 206 D N 1.583 121.988 120.400 0.007 0.000 2.561 206 D HA 0.186 4.826 4.640 0.000 0.000 0.232 206 D C 0.109 176.416 176.300 0.012 0.000 1.198 206 D CA -0.111 53.895 54.000 0.009 0.000 0.826 206 D CB -0.097 40.707 40.800 0.007 0.000 0.992 206 D HN 0.481 nan 8.370 nan 0.000 0.490 207 c N -1.395 117.212 118.600 0.013 0.000 2.562 207 c HA 0.705 5.275 4.570 0.000 0.000 0.332 207 c C 0.798 174.904 174.090 0.026 0.000 1.201 207 c CA -1.453 54.886 56.329 0.016 0.000 1.803 207 c CB 0.462 42.978 42.510 0.011 0.000 2.328 207 c HN 0.214 nan 8.230 nan 0.000 0.500 208 c N 2.477 121.099 118.600 0.036 0.000 2.604 208 c HA 0.316 4.886 4.570 0.000 0.000 0.396 208 c C 0.997 175.136 174.090 0.082 0.000 1.282 208 c CA 0.031 56.398 56.329 0.063 0.000 2.292 208 c CB -0.669 41.879 42.510 0.063 0.000 2.633 208 c HN 1.015 nan 8.230 nan 0.000 0.620 209 H N 1.889 120.969 119.070 0.016 0.000 2.929 209 H HA -0.050 4.506 4.556 0.000 0.000 0.358 209 H C 1.149 176.489 175.328 0.021 0.000 1.111 209 H CA 1.114 57.173 56.048 0.018 0.000 1.409 209 H CB 0.389 30.163 29.762 0.020 0.000 1.373 209 H HN 0.815 nan 8.280 nan 0.000 0.610 210 N N 1.857 120.478 118.700 -0.131 0.000 2.192 210 N HA -0.181 4.560 4.740 0.000 0.000 0.188 210 N C 1.223 176.866 175.510 0.220 0.000 1.013 210 N CA 1.537 54.607 53.050 0.034 0.000 0.863 210 N CB 0.176 38.614 38.487 -0.082 0.000 0.990 210 N HN 0.542 nan 8.380 nan 0.000 0.430 211 Q N -0.541 119.558 119.800 0.498 0.000 2.424 211 Q HA 0.108 4.448 4.340 0.000 0.000 0.204 211 Q C 0.020 176.089 176.000 0.115 0.000 0.933 211 Q CA 0.032 55.971 55.803 0.226 0.000 0.929 211 Q CB -0.196 28.617 28.738 0.124 0.000 1.037 211 Q HN 0.384 nan 8.270 nan 0.000 0.511 212 c N 2.175 120.852 118.600 0.128 0.000 2.634 212 c HA 0.397 4.967 4.570 0.000 0.000 0.418 212 c C 0.941 175.061 174.090 0.050 0.000 1.373 212 c CA -0.703 55.666 56.329 0.067 0.000 1.756 212 c CB -0.636 41.918 42.510 0.074 0.000 2.589 212 c HN 0.333 nan 8.230 nan 0.000 0.602 213 A N 3.619 126.456 122.820 0.029 0.000 2.325 213 A HA 0.725 5.045 4.320 0.000 0.000 0.333 213 A C 0.804 178.398 177.584 0.017 0.000 1.155 213 A CA 0.415 52.463 52.037 0.019 0.000 0.814 213 A CB 0.577 19.581 19.000 0.007 0.000 1.206 213 A HN 2.385 nan 8.150 nan 0.000 0.482 214 A N 1.117 123.948 122.820 0.018 0.000 1.344 214 A HA 0.114 4.434 4.320 0.000 0.000 0.222 214 A C 1.888 179.484 177.584 0.019 0.000 0.391 214 A CA 2.414 54.462 52.037 0.018 0.000 1.096 214 A CB -1.849 17.157 19.000 0.009 0.000 1.468 214 A HN 2.973 nan 8.150 nan 0.000 0.722 215 G N -3.393 105.418 108.800 0.018 0.000 2.427 215 G HA2 0.651 4.611 3.960 0.000 0.000 0.306 215 G HA3 0.651 4.611 3.960 0.000 0.000 0.306 215 G C -0.301 174.612 174.900 0.021 0.000 1.280 215 G CA 0.759 45.871 45.100 0.020 0.000 0.837 215 G HN 2.618 nan 8.290 nan 0.000 0.482 216 c N -2.436 116.176 118.600 0.020 0.000 3.321 216 c HA 0.866 5.436 4.570 0.000 0.000 0.329 216 c C 0.913 175.013 174.090 0.017 0.000 1.394 216 c CA 0.356 56.697 56.329 0.021 0.000 1.291 216 c CB 1.171 43.702 42.510 0.034 0.000 1.606 216 c HN 1.649 nan 8.230 nan 0.000 0.463 217 T N -2.102 112.461 114.554 0.016 0.000 3.145 217 T HA 0.622 4.972 4.350 0.000 0.000 0.281 217 T C 0.456 175.165 174.700 0.015 0.000 1.003 217 T CA 0.614 62.721 62.100 0.013 0.000 0.901 217 T CB -0.112 68.761 68.868 0.009 0.000 1.112 217 T HN 2.132 nan 8.240 nan 0.000 0.535 218 G N 1.584 110.397 108.800 0.022 0.000 2.606 218 G HA2 0.596 4.556 3.960 0.000 0.000 0.300 218 G HA3 0.596 4.556 3.960 0.000 0.000 0.300 218 G C -2.712 172.211 174.900 0.038 0.000 1.360 218 G CA -0.912 44.203 45.100 0.026 0.000 0.783 218 G HN -0.152 nan 8.290 nan 0.000 0.484 219 P HA 0.214 nan 4.420 nan 0.000 0.260 219 P C 0.794 178.148 177.300 0.090 0.000 1.222 219 P CA -0.069 63.064 63.100 0.055 0.000 0.843 219 P CB 0.991 32.713 31.700 0.037 0.000 1.159 220 R N 1.423 121.971 120.500 0.080 0.000 3.141 220 R HA 0.064 4.404 4.340 0.000 0.000 0.244 220 R C 1.524 177.894 176.300 0.117 0.000 1.161 220 R CA 0.676 56.836 56.100 0.100 0.000 1.091 220 R CB -0.578 29.753 30.300 0.051 0.000 0.957 220 R HN -0.121 nan 8.270 nan 0.000 0.512 221 E N -1.129 119.085 120.200 0.024 0.000 2.481 221 E HA 0.056 4.406 4.350 0.000 0.000 0.198 221 E C -0.292 176.215 176.600 -0.155 0.000 1.027 221 E CA 0.367 56.621 56.400 -0.244 0.000 0.900 221 E CB 0.328 29.840 29.700 -0.314 0.000 0.993 221 E HN 0.563 nan 8.360 nan 0.000 0.482 222 S N -0.721 114.945 115.700 -0.057 0.000 2.663 222 S HA 0.165 4.635 4.470 0.000 0.000 0.243 222 S C 0.221 174.811 174.600 -0.016 0.000 1.009 222 S CA -0.571 57.608 58.200 -0.035 0.000 0.988 222 S CB 0.366 63.556 63.200 -0.017 0.000 0.896 222 S HN 0.072 nan 8.310 nan 0.000 0.502 223 D N 1.090 121.484 120.400 -0.009 0.000 2.431 223 D HA 0.261 4.901 4.640 0.000 0.000 0.213 223 D C -0.023 176.281 176.300 0.007 0.000 1.130 223 D CA -0.201 53.803 54.000 0.006 0.000 0.834 223 D CB 0.350 41.162 40.800 0.019 0.000 0.985 223 D HN 0.360 nan 8.370 nan 0.000 0.504 224 c N 1.011 119.609 118.600 -0.003 0.000 2.676 224 c HA 0.131 4.701 4.570 0.000 0.000 0.416 224 c C 2.428 176.520 174.090 0.003 0.000 1.299 224 c CA -0.413 55.918 56.329 0.003 0.000 2.048 224 c CB 0.355 42.859 42.510 -0.009 0.000 2.713 224 c HN 0.304 nan 8.230 nan 0.000 0.624 225 L N 2.245 123.472 121.223 0.007 0.000 2.072 225 L HA 0.102 4.443 4.340 0.000 0.000 0.205 225 L C 0.688 177.558 176.870 0.000 0.000 1.079 225 L CA 1.330 56.172 54.840 0.003 0.000 0.752 225 L CB -0.293 41.767 42.059 0.003 0.000 0.906 225 L HN 0.609 nan 8.230 nan 0.000 0.436 226 V N -1.844 118.071 119.914 0.002 0.000 3.204 226 V HA 0.303 4.423 4.120 0.000 0.000 0.298 226 V C -1.265 174.830 176.094 0.001 0.000 1.328 226 V CA -1.188 61.112 62.300 -0.000 0.000 1.035 226 V CB 2.024 33.845 31.823 -0.002 0.000 1.095 226 V HN 0.018 nan 8.190 nan 0.000 0.442 227 c N 3.940 122.539 118.600 -0.001 0.000 2.405 227 c HA 0.506 5.076 4.570 0.000 0.000 0.365 227 c C 1.770 175.858 174.090 -0.003 0.000 1.233 227 c CA -0.363 55.966 56.329 0.001 0.000 2.230 227 c CB 0.942 43.454 42.510 0.004 0.000 2.443 227 c HN 1.022 nan 8.230 nan 0.000 0.556 228 R N 0.365 120.870 120.500 0.007 0.000 2.080 228 R HA 0.021 4.361 4.340 0.000 0.000 0.222 228 R C 1.195 177.480 176.300 -0.025 0.000 1.107 228 R CA 1.109 57.209 56.100 0.002 0.000 0.980 228 R CB 0.166 30.482 30.300 0.027 0.000 0.879 228 R HN 0.718 nan 8.270 nan 0.000 0.439 229 K N -1.157 119.223 120.400 -0.033 0.000 4.563 229 K HA 0.243 4.563 4.320 0.000 0.000 0.275 229 K C 0.007 176.478 176.600 -0.216 0.000 1.045 229 K CA -0.564 55.631 56.287 -0.153 0.000 1.901 229 K CB -0.068 32.378 32.500 -0.090 0.000 3.095 229 K HN -0.190 nan 8.250 nan 0.000 0.770 230 F N 1.754 121.715 119.950 0.017 0.000 2.440 230 F HA 0.248 4.775 4.527 0.000 0.000 0.323 230 F C 0.770 176.573 175.800 0.003 0.000 1.192 230 F CA -0.157 57.849 58.000 0.011 0.000 1.252 230 F CB 0.494 39.504 39.000 0.016 0.000 1.214 230 F HN 0.050 nan 8.300 nan 0.000 0.578 231 R N 1.579 122.214 120.500 0.224 0.000 2.388 231 R HA 0.221 4.561 4.340 0.000 0.000 0.314 231 R C -1.806 174.565 176.300 0.118 0.000 0.959 231 R CA -0.585 55.587 56.100 0.120 0.000 0.851 231 R CB 0.920 31.263 30.300 0.073 0.000 1.168 231 R HN 0.647 nan 8.270 nan 0.000 0.472 232 D N 4.582 125.029 120.400 0.078 0.000 2.493 232 D HA 0.139 4.779 4.640 0.000 0.000 0.235 232 D C -0.047 176.274 176.300 0.034 0.000 1.117 232 D CA 0.048 54.079 54.000 0.052 0.000 0.930 232 D CB 0.504 41.321 40.800 0.028 0.000 1.010 232 D HN 0.563 nan 8.370 nan 0.000 0.514 233 E N 1.711 121.935 120.200 0.040 0.000 3.247 233 E HA -0.322 4.028 4.350 0.000 0.000 0.424 233 E C 0.729 177.341 176.600 0.020 0.000 1.544 233 E CA 1.841 58.258 56.400 0.029 0.000 1.208 233 E CB -1.721 27.993 29.700 0.023 0.000 1.473 233 E HN 0.442 nan 8.360 nan 0.000 0.472 234 A N 1.327 124.153 122.820 0.011 0.000 2.379 234 A HA 0.335 4.655 4.320 0.000 0.000 0.236 234 A C 0.689 178.268 177.584 -0.009 0.000 1.272 234 A CA 1.264 53.303 52.037 0.003 0.000 0.886 234 A CB -0.238 18.763 19.000 0.002 0.000 0.962 234 A HN 0.441 nan 8.150 nan 0.000 0.504 235 T N -4.212 110.336 114.554 -0.011 0.000 2.916 235 T HA 0.533 4.883 4.350 0.000 0.000 0.292 235 T C -0.678 174.002 174.700 -0.035 0.000 1.064 235 T CA -0.815 61.262 62.100 -0.039 0.000 1.011 235 T CB 1.413 70.252 68.868 -0.048 0.000 1.152 235 T HN 0.079 nan 8.240 nan 0.000 0.510 236 c N 2.158 120.707 118.600 -0.086 0.000 2.281 236 c HA 0.714 5.284 4.570 0.000 0.000 0.325 236 c C 0.186 174.241 174.090 -0.058 0.000 1.282 236 c CA -0.698 55.599 56.329 -0.052 0.000 1.640 236 c CB -0.490 41.978 42.510 -0.070 0.000 2.288 236 c HN 0.847 nan 8.230 nan 0.000 0.507 237 K N 1.637 122.070 120.400 0.054 0.000 2.375 237 K HA 0.262 4.582 4.320 0.000 0.000 0.249 237 K C 0.200 176.916 176.600 0.194 0.000 0.942 237 K CA -0.537 55.804 56.287 0.089 0.000 0.806 237 K CB 2.055 34.591 32.500 0.061 0.000 1.227 237 K HN 0.586 nan 8.250 nan 0.000 0.430 238 D N 0.523 121.026 120.400 0.172 0.000 2.178 238 D HA -0.101 4.540 4.640 0.000 0.000 0.202 238 D C -0.037 176.429 176.300 0.278 0.000 0.974 238 D CA 1.325 55.449 54.000 0.208 0.000 0.841 238 D CB 0.488 41.373 40.800 0.142 0.000 0.953 238 D HN 0.621 nan 8.370 nan 0.000 0.478 239 T N -3.416 111.203 114.554 0.109 0.000 2.889 239 T HA 0.409 4.759 4.350 0.000 0.000 0.315 239 T C -0.528 173.996 174.700 -0.294 0.000 1.291 239 T CA -1.046 60.956 62.100 -0.163 0.000 1.028 239 T CB 0.706 69.510 68.868 -0.107 0.000 1.235 239 T HN -0.033 nan 8.240 nan 0.000 0.491 240 c N 4.049 122.303 118.600 -0.577 0.000 2.653 240 c HA 0.418 4.988 4.570 0.000 0.000 0.421 240 c C -1.713 172.256 174.090 -0.201 0.000 1.334 240 c CA -0.727 55.394 56.329 -0.346 0.000 1.885 240 c CB -0.396 41.888 42.510 -0.377 0.000 2.645 240 c HN 0.680 nan 8.230 nan 0.000 0.601 241 P HA 0.121 nan 4.420 nan 0.000 0.262 241 P C -2.510 174.721 177.300 -0.114 0.000 1.199 241 P CA -0.609 62.436 63.100 -0.091 0.000 0.763 241 P CB -0.300 31.364 31.700 -0.059 0.000 0.790 242 P HA 0.078 nan 4.420 nan 0.000 0.269 242 P C 1.273 178.501 177.300 -0.119 0.000 1.209 242 P CA 0.026 63.059 63.100 -0.112 0.000 0.776 242 P CB 0.489 32.149 31.700 -0.066 0.000 0.876 243 L N 0.445 121.568 121.223 -0.167 0.000 2.141 243 L HA -0.023 4.318 4.340 0.000 0.000 0.209 243 L C 1.112 177.931 176.870 -0.084 0.000 1.094 243 L CA 1.457 56.200 54.840 -0.161 0.000 0.763 243 L CB -0.437 41.479 42.059 -0.237 0.000 0.908 243 L HN 0.419 nan 8.230 nan 0.000 0.437 244 M N -0.099 119.464 119.600 -0.062 0.000 2.465 244 M HA 0.495 4.976 4.480 0.000 0.000 0.316 244 M C -1.193 175.107 176.300 -0.000 0.000 1.121 244 M CA -0.156 55.130 55.300 -0.023 0.000 0.934 244 M CB 3.089 35.683 32.600 -0.010 0.000 1.692 244 M HN -0.105 nan 8.290 nan 0.000 0.444 245 L N 2.284 123.516 121.223 0.015 0.000 2.385 245 L HA 0.481 4.821 4.340 0.000 0.000 0.273 245 L C -1.031 175.887 176.870 0.079 0.000 0.990 245 L CA -0.975 53.889 54.840 0.041 0.000 0.821 245 L CB 1.787 43.855 42.059 0.015 0.000 1.279 245 L HN 0.560 nan 8.230 nan 0.000 0.412 246 Y N 3.587 123.869 120.300 -0.029 0.000 2.597 246 Y HA 0.002 4.552 4.550 0.000 0.000 0.336 246 Y C 0.367 176.238 175.900 -0.048 0.000 1.216 246 Y CA 0.284 58.364 58.100 -0.034 0.000 1.463 246 Y CB 0.533 38.970 38.460 -0.038 0.000 1.303 246 Y HN 0.496 nan 8.280 nan 0.000 0.576 247 N N 7.907 126.258 118.700 -0.582 0.000 2.558 247 N HA 0.216 4.956 4.740 0.000 0.000 0.242 247 N C -2.062 172.995 175.510 -0.755 0.000 0.979 247 N CA -2.198 50.574 53.050 -0.464 0.000 0.931 247 N CB 1.419 39.724 38.487 -0.304 0.000 1.122 247 N HN 0.424 nan 8.380 nan 0.000 0.508 248 P HA -0.142 nan 4.420 nan 0.000 0.216 248 P C 1.011 177.991 177.300 -0.534 0.000 1.150 248 P CA 1.445 64.292 63.100 -0.422 0.000 0.843 248 P CB 0.427 32.041 31.700 -0.144 0.000 0.787 249 T N 0.143 114.503 114.554 -0.324 0.000 2.698 249 T HA -0.079 4.271 4.350 0.000 0.000 0.260 249 T C 1.853 176.495 174.700 -0.097 0.000 1.044 249 T CA 2.508 64.497 62.100 -0.185 0.000 1.149 249 T CB -1.194 67.620 68.868 -0.091 0.000 0.864 249 T HN 0.342 nan 8.240 nan 0.000 0.419 250 T N -1.159 113.328 114.554 -0.112 0.000 3.148 250 T HA -0.002 4.348 4.350 0.000 0.000 0.253 250 T C 0.537 175.286 174.700 0.082 0.000 1.134 250 T CA -0.003 62.102 62.100 0.008 0.000 1.051 250 T CB -0.842 67.999 68.868 -0.045 0.000 0.959 250 T HN 0.441 nan 8.240 nan 0.000 0.525 251 Y N 1.595 121.737 120.300 -0.263 0.000 4.236 251 Y HA -0.282 4.269 4.550 0.000 0.000 0.220 251 Y C 0.603 176.371 175.900 -0.220 0.000 1.115 251 Y CA 0.844 58.786 58.100 -0.263 0.000 1.811 251 Y CB -2.639 35.806 38.460 -0.024 0.000 1.581 251 Y HN 0.761 nan 8.280 nan 0.000 0.643 252 Q N -1.849 117.827 119.800 -0.206 0.000 2.552 252 Q HA 0.763 5.103 4.340 0.000 0.000 0.289 252 Q C -0.402 175.539 176.000 -0.098 0.000 1.097 252 Q CA -1.453 54.312 55.803 -0.062 0.000 0.812 252 Q CB 1.591 30.321 28.738 -0.014 0.000 1.460 252 Q HN 0.092 nan 8.270 nan 0.000 0.452 253 M N 2.243 121.856 119.600 0.021 0.000 2.108 253 M HA 0.349 4.829 4.480 0.000 0.000 0.354 253 M C -1.147 175.153 176.300 -0.001 0.000 1.229 253 M CA -0.150 55.175 55.300 0.041 0.000 1.081 253 M CB 0.753 33.397 32.600 0.072 0.000 1.606 253 M HN 0.651 nan 8.290 nan 0.000 0.467 254 D N 1.950 122.341 120.400 -0.014 0.000 2.332 254 D HA 0.418 5.058 4.640 0.000 0.000 0.252 254 D C -0.419 175.874 176.300 -0.012 0.000 1.050 254 D CA -0.408 53.580 54.000 -0.020 0.000 0.970 254 D CB 1.761 42.541 40.800 -0.034 0.000 1.141 254 D HN 0.206 nan 8.370 nan 0.000 0.485 255 V N 2.223 122.129 119.914 -0.014 0.000 2.498 255 V HA 0.125 4.245 4.120 0.000 0.000 0.279 255 V C 0.358 176.441 176.094 -0.019 0.000 1.048 255 V CA -0.504 61.786 62.300 -0.015 0.000 0.967 255 V CB 1.133 32.950 31.823 -0.011 0.000 0.988 255 V HN 0.401 nan 8.190 nan 0.000 0.473 256 N N 7.368 126.052 118.700 -0.026 0.000 2.439 256 N HA 0.321 5.061 4.740 0.000 0.000 0.249 256 N C -1.305 174.190 175.510 -0.025 0.000 1.003 256 N CA -2.115 50.919 53.050 -0.027 0.000 0.942 256 N CB 1.855 40.319 38.487 -0.037 0.000 1.115 256 N HN 0.322 nan 8.380 nan 0.000 0.505 257 P HA -0.039 nan 4.420 nan 0.000 0.230 257 P C -0.057 177.238 177.300 -0.009 0.000 1.158 257 P CA 0.945 64.039 63.100 -0.009 0.000 0.769 257 P CB 0.596 32.293 31.700 -0.005 0.000 0.807 258 E N -0.041 120.149 120.200 -0.016 0.000 2.476 258 E HA 0.168 4.518 4.350 0.000 0.000 0.196 258 E C 1.227 177.808 176.600 -0.031 0.000 1.029 258 E CA -0.123 56.267 56.400 -0.016 0.000 0.896 258 E CB -0.157 29.534 29.700 -0.015 0.000 1.012 258 E HN 0.178 nan 8.360 nan 0.000 0.475 259 G N 1.694 110.466 108.800 -0.046 0.000 2.414 259 G HA2 0.170 4.130 3.960 0.000 0.000 0.236 259 G HA3 0.170 4.130 3.960 0.000 0.000 0.236 259 G C 0.215 175.064 174.900 -0.086 0.000 1.293 259 G CA -0.003 45.042 45.100 -0.092 0.000 0.869 259 G HN -0.148 nan 8.290 nan 0.000 0.556 260 K N 0.567 120.886 120.400 -0.134 0.000 2.495 260 K HA 0.342 4.662 4.320 0.000 0.000 0.268 260 K C -1.488 175.019 176.600 -0.154 0.000 1.008 260 K CA -0.832 55.424 56.287 -0.052 0.000 0.882 260 K CB 1.798 34.294 32.500 -0.006 0.000 1.443 260 K HN 0.480 nan 8.250 nan 0.000 0.447 261 Y N -0.006 120.282 120.300 -0.021 0.000 2.420 261 Y HA 0.279 4.829 4.550 0.000 0.000 0.334 261 Y C 0.475 176.378 175.900 0.005 0.000 1.094 261 Y CA -0.412 57.681 58.100 -0.012 0.000 1.126 261 Y CB 1.918 40.373 38.460 -0.009 0.000 1.217 261 Y HN 0.296 nan 8.280 nan 0.000 0.462 262 S N 3.505 119.297 115.700 0.154 0.000 2.399 262 S HA 0.284 4.754 4.470 0.000 0.000 0.301 262 S C -1.266 173.503 174.600 0.283 0.000 1.093 262 S CA -0.386 57.895 58.200 0.136 0.000 1.077 262 S CB -0.395 62.804 63.200 -0.001 0.000 0.980 262 S HN 0.420 nan 8.310 nan 0.000 0.494 263 F N 3.849 123.851 119.950 0.086 0.000 2.366 263 F HA 0.578 5.105 4.527 0.000 0.000 0.366 263 F C 0.899 176.723 175.800 0.040 0.000 1.096 263 F CA -0.205 57.789 58.000 -0.010 0.000 1.060 263 F CB -0.028 38.919 39.000 -0.087 0.000 1.282 263 F HN 0.760 nan 8.300 nan 0.000 0.450 264 G N 4.410 113.092 108.800 -0.197 0.000 2.677 264 G HA2 -0.273 3.688 3.960 0.000 0.000 0.321 264 G HA3 -0.273 3.688 3.960 0.000 0.000 0.321 264 G C 0.610 175.475 174.900 -0.058 0.000 1.181 264 G CA 0.469 45.426 45.100 -0.239 0.000 0.965 264 G HN 1.614 nan 8.290 nan 0.000 0.548 265 A N 0.661 123.419 122.820 -0.103 0.000 2.637 265 A HA 0.701 5.022 4.320 0.000 0.000 0.293 265 A C 0.706 178.355 177.584 0.108 0.000 1.216 265 A CA 1.503 53.465 52.037 -0.126 0.000 0.956 265 A CB -0.152 18.730 19.000 -0.197 0.000 1.174 265 A HN 2.033 nan 8.150 nan 0.000 0.525 266 T N -3.979 110.717 114.554 0.236 0.000 2.901 266 T HA 0.518 4.868 4.350 0.000 0.000 0.293 266 T C -0.700 174.161 174.700 0.269 0.000 1.084 266 T CA -0.749 61.497 62.100 0.243 0.000 1.008 266 T CB 1.443 70.409 68.868 0.162 0.000 1.170 266 T HN 0.148 nan 8.240 nan 0.000 0.509 267 c N 3.128 121.835 118.600 0.179 0.000 2.258 267 c HA 0.732 5.302 4.570 0.000 0.000 0.321 267 c C 0.666 174.824 174.090 0.113 0.000 1.168 267 c CA -0.786 55.607 56.329 0.106 0.000 1.531 267 c CB -1.022 41.507 42.510 0.033 0.000 2.095 267 c HN 0.856 nan 8.230 nan 0.000 0.449 268 V N 1.928 121.928 119.914 0.145 0.000 2.850 268 V HA 0.534 4.654 4.120 0.000 0.000 0.315 268 V C 0.715 176.898 176.094 0.149 0.000 1.064 268 V CA -0.662 61.708 62.300 0.115 0.000 0.979 268 V CB 1.322 33.187 31.823 0.069 0.000 1.039 268 V HN 0.750 nan 8.190 nan 0.000 0.452 269 K N 0.625 121.081 120.400 0.092 0.000 2.365 269 K HA 0.134 4.454 4.320 0.000 0.000 0.199 269 K C 0.559 177.190 176.600 0.053 0.000 1.045 269 K CA 0.887 57.241 56.287 0.113 0.000 0.962 269 K CB 0.097 32.627 32.500 0.051 0.000 0.759 269 K HN 0.725 nan 8.250 nan 0.000 0.469 270 K N 0.000 120.329 120.400 -0.118 0.000 2.562 270 K HA 0.188 4.509 4.320 0.000 0.000 0.267 270 K C -1.510 174.830 176.600 -0.432 0.000 0.938 270 K CA -0.717 55.337 56.287 -0.388 0.000 0.840 270 K CB 1.777 34.137 32.500 -0.233 0.000 1.390 270 K HN -0.098 nan 8.250 nan 0.000 0.428 271 c N 2.990 121.245 118.600 -0.574 0.000 2.539 271 c HA 0.389 4.960 4.570 0.000 0.000 0.392 271 c C -2.141 171.739 174.090 -0.351 0.000 1.269 271 c CA -1.043 55.026 56.329 -0.435 0.000 2.250 271 c CB 0.193 42.519 42.510 -0.308 0.000 2.584 271 c HN 0.576 nan 8.230 nan 0.000 0.589 272 P HA 0.141 nan 4.420 nan 0.000 0.267 272 P C 0.482 177.760 177.300 -0.037 0.000 1.205 272 P CA 0.263 63.215 63.100 -0.247 0.000 0.765 272 P CB 0.374 31.884 31.700 -0.317 0.000 0.828 273 R N 2.587 123.065 120.500 -0.037 0.000 2.140 273 R HA -0.261 4.079 4.340 0.000 0.000 0.250 273 R C 1.327 177.638 176.300 0.018 0.000 1.150 273 R CA 2.263 58.356 56.100 -0.012 0.000 0.966 273 R CB -0.723 29.571 30.300 -0.011 0.000 0.869 273 R HN 0.581 nan 8.270 nan 0.000 0.445 274 N N -0.882 117.839 118.700 0.036 0.000 2.331 274 N HA -0.101 4.639 4.740 0.000 0.000 0.180 274 N C -0.071 175.382 175.510 -0.096 0.000 1.019 274 N CA 0.771 53.803 53.050 -0.029 0.000 0.881 274 N CB -0.171 38.275 38.487 -0.067 0.000 0.972 274 N HN 0.168 nan 8.380 nan 0.000 0.435 275 Y N 0.468 120.760 120.300 -0.013 0.000 2.314 275 Y HA 0.225 4.776 4.550 0.000 0.000 0.334 275 Y C 0.827 176.734 175.900 0.011 0.000 1.266 275 Y CA -0.777 57.332 58.100 0.016 0.000 1.391 275 Y CB 0.611 39.072 38.460 0.002 0.000 1.306 275 Y HN -0.267 nan 8.280 nan 0.000 0.558 276 V N 3.050 123.073 119.914 0.181 0.000 2.686 276 V HA 0.268 4.388 4.120 0.000 0.000 0.295 276 V C -0.470 175.714 176.094 0.149 0.000 1.057 276 V CA -0.783 61.593 62.300 0.125 0.000 1.012 276 V CB 1.432 33.319 31.823 0.106 0.000 1.006 276 V HN 0.438 nan 8.190 nan 0.000 0.477 277 V N 3.942 123.918 119.914 0.103 0.000 2.357 277 V HA 0.412 4.532 4.120 0.000 0.000 0.284 277 V C 0.473 176.634 176.094 0.112 0.000 1.018 277 V CA -0.448 61.924 62.300 0.120 0.000 0.841 277 V CB 1.627 33.503 31.823 0.088 0.000 0.991 277 V HN 1.083 nan 8.190 nan 0.000 0.437 278 T N 0.161 114.795 114.554 0.133 0.000 2.810 278 T HA 0.257 4.607 4.350 0.000 0.000 0.277 278 T C 0.532 175.245 174.700 0.022 0.000 0.973 278 T CA -0.613 61.539 62.100 0.087 0.000 0.949 278 T CB 0.995 69.951 68.868 0.148 0.000 1.075 278 T HN 0.544 nan 8.240 nan 0.000 0.537 279 D N -0.496 119.834 120.400 -0.118 0.000 2.349 279 D HA -0.007 4.633 4.640 0.000 0.000 0.224 279 D C 0.835 176.941 176.300 -0.323 0.000 1.029 279 D CA 0.508 54.373 54.000 -0.226 0.000 0.879 279 D CB -0.088 40.530 40.800 -0.304 0.000 0.906 279 D HN 0.578 nan 8.370 nan 0.000 0.528 280 H N -0.119 118.959 119.070 0.013 0.000 2.507 280 H HA 0.269 4.825 4.556 0.000 0.000 0.294 280 H C 1.136 176.441 175.328 -0.039 0.000 1.064 280 H CA 0.161 56.202 56.048 -0.011 0.000 1.138 280 H CB 0.423 30.187 29.762 0.003 0.000 1.515 280 H HN 0.067 nan 8.280 nan 0.000 0.547 281 G N 2.304 111.110 108.800 0.009 0.000 2.338 281 G HA2 -0.261 3.699 3.960 0.000 0.000 0.296 281 G HA3 -0.261 3.699 3.960 0.000 0.000 0.296 281 G C -0.026 174.884 174.900 0.017 0.000 1.040 281 G CA 0.651 45.675 45.100 -0.127 0.000 1.004 281 G HN 0.589 nan 8.290 nan 0.000 0.509 282 S N -2.145 113.669 115.700 0.189 0.000 2.537 282 S HA 0.641 5.111 4.470 0.000 0.000 0.270 282 S C -0.191 174.559 174.600 0.249 0.000 1.142 282 S CA -0.488 57.845 58.200 0.221 0.000 0.870 282 S CB 1.667 64.963 63.200 0.159 0.000 1.112 282 S HN 1.016 nan 8.310 nan 0.000 0.466 283 c N 2.599 121.343 118.600 0.240 0.000 2.394 283 c HA 0.778 5.348 4.570 0.000 0.000 0.362 283 c C 0.525 174.798 174.090 0.305 0.000 1.268 283 c CA -0.525 55.937 56.329 0.223 0.000 1.828 283 c CB -0.631 41.923 42.510 0.074 0.000 2.442 283 c HN 0.712 nan 8.230 nan 0.000 0.549 284 V N 4.134 124.263 119.914 0.359 0.000 3.019 284 V HA 0.435 4.555 4.120 0.000 0.000 0.317 284 V C 1.002 177.353 176.094 0.429 0.000 1.094 284 V CA -0.612 61.896 62.300 0.347 0.000 1.000 284 V CB 2.022 33.974 31.823 0.216 0.000 1.060 284 V HN 0.874 nan 8.190 nan 0.000 0.443 285 R N 1.069 121.752 120.500 0.304 0.000 2.210 285 R HA 0.510 4.850 4.340 0.000 0.000 0.203 285 R C 0.226 176.561 176.300 0.058 0.000 1.010 285 R CA 0.911 57.097 56.100 0.144 0.000 1.008 285 R CB 0.503 30.890 30.300 0.146 0.000 0.923 285 R HN 0.770 nan 8.270 nan 0.000 0.469 286 A N -0.739 122.136 122.820 0.091 0.000 2.597 286 A HA 0.416 4.736 4.320 0.000 0.000 0.292 286 A C -0.784 176.845 177.584 0.074 0.000 1.057 286 A CA -0.975 51.102 52.037 0.066 0.000 0.674 286 A CB 0.524 19.556 19.000 0.052 0.000 1.278 286 A HN 0.121 nan 8.150 nan 0.000 0.416 287 c N 0.063 118.702 118.600 0.064 0.000 2.574 287 c HA 0.746 5.316 4.570 0.000 0.000 0.335 287 c C 1.787 175.908 174.090 0.052 0.000 1.493 287 c CA 0.371 56.735 56.329 0.058 0.000 2.217 287 c CB 0.466 43.004 42.510 0.046 0.000 2.056 287 c HN 1.249 nan 8.230 nan 0.000 0.607 288 G N -0.309 108.517 108.800 0.043 0.000 2.611 288 G HA2 0.428 4.388 3.960 0.000 0.000 0.273 288 G HA3 0.428 4.388 3.960 0.000 0.000 0.273 288 G C 0.896 175.818 174.900 0.037 0.000 1.305 288 G CA 0.342 45.464 45.100 0.037 0.000 1.010 288 G HN 1.061 nan 8.290 nan 0.000 0.509 289 A N -1.768 121.070 122.820 0.031 0.000 2.067 289 A HA 0.361 4.681 4.320 0.000 0.000 0.217 289 A C 1.664 179.270 177.584 0.038 0.000 1.156 289 A CA 1.813 53.869 52.037 0.031 0.000 0.683 289 A CB -0.429 18.583 19.000 0.020 0.000 0.808 289 A HN 0.983 nan 8.150 nan 0.000 0.455 290 D N -0.361 120.060 120.400 0.034 0.000 3.068 290 D HA 0.598 5.238 4.640 0.000 0.000 0.327 290 D C -0.066 176.256 176.300 0.035 0.000 1.361 290 D CA 0.416 54.439 54.000 0.038 0.000 0.877 290 D CB 0.039 40.855 40.800 0.026 0.000 1.088 290 D HN 0.273 nan 8.370 nan 0.000 0.489 291 S N -1.207 114.524 115.700 0.052 0.000 2.724 291 S HA 0.844 5.314 4.470 0.000 0.000 0.278 291 S C -1.471 173.200 174.600 0.117 0.000 1.190 291 S CA -0.736 57.470 58.200 0.010 0.000 0.860 291 S CB 1.469 64.641 63.200 -0.048 0.000 1.206 291 S HN 0.900 nan 8.310 nan 0.000 0.507 292 Y N -0.763 119.550 120.300 0.021 0.000 2.689 292 Y HA 0.721 5.271 4.550 0.000 0.000 0.333 292 Y C -1.591 174.322 175.900 0.021 0.000 1.208 292 Y CA -1.162 56.951 58.100 0.020 0.000 1.055 292 Y CB 0.307 38.777 38.460 0.017 0.000 1.304 292 Y HN 0.548 nan 8.280 nan 0.000 0.455 293 E N 2.506 122.890 120.200 0.307 0.000 2.227 293 E HA 0.436 4.786 4.350 0.000 0.000 0.282 293 E C -1.093 175.658 176.600 0.253 0.000 1.015 293 E CA -0.722 55.787 56.400 0.181 0.000 0.823 293 E CB 1.745 31.517 29.700 0.120 0.000 1.081 293 E HN 0.669 nan 8.360 nan 0.000 0.396 294 M N 2.471 122.149 119.600 0.132 0.000 2.456 294 M HA 0.293 4.773 4.480 0.000 0.000 0.324 294 M C -1.042 175.305 176.300 0.077 0.000 1.124 294 M CA -0.822 54.559 55.300 0.135 0.000 0.959 294 M CB 1.706 34.358 32.600 0.086 0.000 1.692 294 M HN 0.362 nan 8.290 nan 0.000 0.444 295 E N 2.402 122.644 120.200 0.071 0.000 2.175 295 E HA 0.408 4.758 4.350 0.000 0.000 0.278 295 E C -1.770 174.852 176.600 0.036 0.000 0.969 295 E CA 0.007 56.434 56.400 0.045 0.000 0.796 295 E CB 1.140 30.864 29.700 0.040 0.000 1.104 295 E HN 0.476 nan 8.360 nan 0.000 0.395 296 E N 3.721 123.937 120.200 0.026 0.000 2.522 296 E HA 0.237 4.587 4.350 0.000 0.000 0.315 296 E C -0.148 176.460 176.600 0.013 0.000 0.917 296 E CA -0.172 56.240 56.400 0.020 0.000 0.796 296 E CB 0.253 29.966 29.700 0.021 0.000 1.323 296 E HN 0.772 nan 8.360 nan 0.000 0.397 297 D N 1.863 122.269 120.400 0.011 0.000 3.164 297 D HA -0.288 4.352 4.640 0.000 0.000 0.194 297 D C 1.159 177.461 176.300 0.003 0.000 1.437 297 D CA 3.577 57.581 54.000 0.007 0.000 2.125 297 D CB -1.434 39.370 40.800 0.006 0.000 1.321 297 D HN 1.569 nan 8.370 nan 0.000 0.465 298 G N -0.200 108.601 108.800 0.002 0.000 3.847 298 G HA2 0.393 4.353 3.960 0.000 0.000 0.189 298 G HA3 0.393 4.353 3.960 0.000 0.000 0.189 298 G C 0.575 175.471 174.900 -0.008 0.000 0.907 298 G CA 0.733 45.830 45.100 -0.004 0.000 0.893 298 G HN 1.149 nan 8.290 nan 0.000 0.379 299 V N 1.632 121.540 119.914 -0.011 0.000 2.686 299 V HA 0.788 4.908 4.120 0.000 0.000 0.295 299 V C 0.461 176.559 176.094 0.006 0.000 1.055 299 V CA -0.296 61.995 62.300 -0.015 0.000 1.050 299 V CB 0.761 32.571 31.823 -0.021 0.000 0.984 299 V HN 0.431 nan 8.190 nan 0.000 0.482 300 R N 3.636 124.144 120.500 0.013 0.000 2.255 300 R HA 0.701 5.041 4.340 0.000 0.000 0.326 300 R C -0.226 176.094 176.300 0.034 0.000 0.986 300 R CA 0.255 56.371 56.100 0.028 0.000 0.847 300 R CB 0.850 31.169 30.300 0.031 0.000 1.111 300 R HN 0.969 nan 8.270 nan 0.000 0.452 301 K N 2.538 122.955 120.400 0.028 0.000 2.352 301 K HA 0.544 4.864 4.320 0.000 0.000 0.240 301 K C -0.837 175.760 176.600 -0.004 0.000 1.017 301 K CA -0.597 55.701 56.287 0.018 0.000 0.851 301 K CB 0.955 33.460 32.500 0.007 0.000 1.261 301 K HN 0.751 nan 8.250 nan 0.000 0.451 302 c N 0.822 119.408 118.600 -0.023 0.000 2.382 302 c HA 0.929 5.499 4.570 0.000 0.000 0.363 302 c C 0.337 174.333 174.090 -0.157 0.000 1.213 302 c CA -0.707 55.580 56.329 -0.070 0.000 2.363 302 c CB 1.060 43.550 42.510 -0.033 0.000 2.397 302 c HN 0.822 nan 8.230 nan 0.000 0.573 303 K N 0.368 120.585 120.400 -0.305 0.000 2.525 303 K HA 0.653 4.974 4.320 0.000 0.000 0.254 303 K C -0.579 175.774 176.600 -0.411 0.000 0.934 303 K CA -0.299 55.748 56.287 -0.400 0.000 0.802 303 K CB 1.083 33.219 32.500 -0.607 0.000 1.295 303 K HN 1.092 nan 8.250 nan 0.000 0.433 304 K N 1.391 121.658 120.400 -0.222 0.000 2.448 304 K HA 0.287 4.608 4.320 0.000 0.000 0.278 304 K C 0.329 176.876 176.600 -0.087 0.000 1.009 304 K CA 0.409 56.623 56.287 -0.121 0.000 0.995 304 K CB -0.424 32.041 32.500 -0.058 0.000 0.917 304 K HN 0.853 nan 8.250 nan 0.000 0.481 305 c N 2.842 121.447 118.600 0.009 0.000 2.657 305 c HA 0.405 4.976 4.570 0.000 0.000 0.404 305 c C 2.289 176.439 174.090 0.101 0.000 1.369 305 c CA 0.256 56.660 56.329 0.126 0.000 1.665 305 c CB -0.882 41.704 42.510 0.127 0.000 2.453 305 c HN 1.008 nan 8.230 nan 0.000 0.599 306 E N 2.481 122.765 120.200 0.140 0.000 2.118 306 E HA 0.164 4.514 4.350 0.000 0.000 0.195 306 E C 1.147 177.785 176.600 0.063 0.000 0.992 306 E CA 1.471 57.926 56.400 0.091 0.000 0.804 306 E CB -0.132 29.629 29.700 0.102 0.000 0.741 306 E HN 1.021 nan 8.360 nan 0.000 0.458 307 G N -2.563 106.277 108.800 0.068 0.000 2.947 307 G HA2 0.550 4.510 3.960 0.000 0.000 0.293 307 G HA3 0.550 4.510 3.960 0.000 0.000 0.293 307 G C -2.377 172.550 174.900 0.045 0.000 1.243 307 G CA 0.116 45.242 45.100 0.045 0.000 0.802 307 G HN 0.393 nan 8.290 nan 0.000 0.560 308 P HA 0.467 nan 4.420 nan 0.000 0.264 308 P C 0.871 178.189 177.300 0.030 0.000 1.537 308 P CA 0.498 63.615 63.100 0.029 0.000 1.189 308 P CB -1.623 30.088 31.700 0.018 0.000 1.687 309 c N 1.933 120.561 118.600 0.047 0.000 2.827 309 c HA 0.439 5.010 4.570 0.000 0.000 0.287 309 c C 1.005 175.109 174.090 0.022 0.000 1.497 309 c CA -1.353 55.003 56.329 0.044 0.000 2.161 309 c CB -0.453 42.123 42.510 0.110 0.000 2.120 309 c HN 0.651 nan 8.230 nan 0.000 0.676 310 R N 1.142 121.645 120.500 0.005 0.000 2.484 310 R HA 0.271 4.611 4.340 0.000 0.000 0.293 310 R C -0.048 176.267 176.300 0.025 0.000 1.023 310 R CA 0.151 56.250 56.100 -0.002 0.000 1.037 310 R CB 0.103 30.386 30.300 -0.029 0.000 0.951 310 R HN 0.759 nan 8.270 nan 0.000 0.418 311 K N 1.140 121.553 120.400 0.022 0.000 2.297 311 K HA 0.248 4.568 4.320 0.000 0.000 0.286 311 K C -0.636 175.985 176.600 0.034 0.000 1.053 311 K CA -0.559 55.744 56.287 0.028 0.000 0.940 311 K CB 1.165 33.677 32.500 0.020 0.000 1.019 311 K HN 0.222 nan 8.250 nan 0.000 0.475 312 V N 3.570 123.507 119.914 0.038 0.000 2.612 312 V HA 0.382 4.502 4.120 0.000 0.000 0.301 312 V C -0.419 175.696 176.094 0.035 0.000 1.046 312 V CA -0.873 61.454 62.300 0.044 0.000 0.946 312 V CB 1.325 33.178 31.823 0.050 0.000 1.003 312 V HN 0.975 nan 8.190 nan 0.000 0.459 313 c N 3.469 122.096 118.600 0.044 0.000 2.441 313 c HA 0.440 5.010 4.570 0.000 0.000 0.318 313 c C 0.155 174.287 174.090 0.070 0.000 1.222 313 c CA -1.260 55.080 56.329 0.019 0.000 1.474 313 c CB 0.993 43.488 42.510 -0.025 0.000 2.125 313 c HN 0.851 nan 8.230 nan 0.000 0.479 314 N N 1.402 120.156 118.700 0.090 0.000 2.492 314 N HA 0.261 5.002 4.740 0.000 0.000 0.262 314 N C 0.510 176.208 175.510 0.314 0.000 1.202 314 N CA 0.481 53.639 53.050 0.180 0.000 0.926 314 N CB 1.139 39.719 38.487 0.156 0.000 1.078 314 N HN 0.940 nan 8.380 nan 0.000 0.454 315 G N 0.728 109.682 108.800 0.256 0.000 2.525 315 G HA2 0.411 4.371 3.960 0.000 0.000 0.287 315 G HA3 0.411 4.371 3.960 0.000 0.000 0.287 315 G C 0.043 175.081 174.900 0.231 0.000 1.350 315 G CA -0.439 44.804 45.100 0.238 0.000 1.039 315 G HN 0.437 nan 8.290 nan 0.000 0.513 316 I N 0.456 121.057 120.570 0.052 0.000 2.441 316 I HA 0.438 4.608 4.170 0.000 0.000 0.287 316 I C 1.225 177.291 176.117 -0.085 0.000 1.049 316 I CA 1.440 62.705 61.300 -0.058 0.000 1.381 316 I CB 1.163 38.987 38.000 -0.294 0.000 1.409 316 I HN 0.954 nan 8.210 nan 0.000 0.523 317 G N 5.636 114.442 108.800 0.009 0.000 2.163 317 G HA2 -0.171 3.790 3.960 0.000 0.000 0.213 317 G HA3 -0.171 3.790 3.960 0.000 0.000 0.213 317 G C -0.005 174.929 174.900 0.057 0.000 0.991 317 G CA -0.316 44.790 45.100 0.009 0.000 0.653 317 G HN 0.481 nan 8.290 nan 0.000 0.518 318 I N -0.196 120.433 120.570 0.098 0.000 2.656 318 I HA 0.536 4.706 4.170 0.000 0.000 0.292 318 I C 1.118 177.239 176.117 0.007 0.000 1.144 318 I CA 0.202 61.537 61.300 0.058 0.000 1.038 318 I CB 1.856 39.894 38.000 0.063 0.000 1.244 318 I HN 1.040 nan 8.210 nan 0.000 0.420 319 G N 5.260 114.022 108.800 -0.064 0.000 2.561 319 G HA2 -0.288 3.672 3.960 0.000 0.000 0.289 319 G HA3 -0.288 3.672 3.960 0.000 0.000 0.289 319 G C 0.620 175.357 174.900 -0.271 0.000 1.169 319 G CA 0.485 45.483 45.100 -0.171 0.000 0.980 319 G HN 0.804 nan 8.290 nan 0.000 0.550 320 E N 1.518 121.382 120.200 -0.560 0.000 2.485 320 E HA 0.190 4.540 4.350 0.000 0.000 0.194 320 E C 1.183 177.421 176.600 -0.603 0.000 1.098 320 E CA 0.916 56.937 56.400 -0.632 0.000 0.878 320 E CB -0.291 28.916 29.700 -0.822 0.000 0.939 320 E HN 0.671 nan 8.360 nan 0.000 0.503 321 F N 0.206 120.119 119.950 -0.061 0.000 2.772 321 F HA 0.304 4.831 4.527 0.000 0.000 0.316 321 F C 1.905 177.681 175.800 -0.040 0.000 1.114 321 F CA -0.787 57.192 58.000 -0.036 0.000 1.191 321 F CB 0.658 39.658 39.000 0.001 0.000 1.065 321 F HN -0.097 nan 8.300 nan 0.000 0.534 322 K N 0.891 121.335 120.400 0.073 0.000 2.152 322 K HA -0.160 4.160 4.320 0.000 0.000 0.206 322 K C 0.396 177.025 176.600 0.048 0.000 1.048 322 K CA 1.679 57.992 56.287 0.043 0.000 0.933 322 K CB 0.038 32.542 32.500 0.006 0.000 0.721 322 K HN 0.176 nan 8.250 nan 0.000 0.447 323 D N 0.692 121.126 120.400 0.057 0.000 2.670 323 D HA 0.111 4.751 4.640 0.000 0.000 0.255 323 D C -0.930 175.409 176.300 0.066 0.000 1.286 323 D CA 0.052 54.087 54.000 0.059 0.000 0.830 323 D CB 1.013 41.845 40.800 0.054 0.000 1.065 323 D HN 0.009 nan 8.370 nan 0.000 0.486 324 S N 0.430 116.167 115.700 0.063 0.000 2.451 324 S HA 0.332 4.802 4.470 0.000 0.000 0.301 324 S C 1.499 176.078 174.600 -0.034 0.000 1.116 324 S CA -0.567 57.659 58.200 0.044 0.000 1.093 324 S CB 2.171 65.424 63.200 0.089 0.000 1.017 324 S HN 0.172 nan 8.310 nan 0.000 0.482 325 L N 1.756 122.970 121.223 -0.014 0.000 2.341 325 L HA 0.193 4.533 4.340 0.000 0.000 0.214 325 L C 1.113 177.962 176.870 -0.035 0.000 1.115 325 L CA 0.455 55.285 54.840 -0.017 0.000 0.820 325 L CB 0.212 42.296 42.059 0.041 0.000 0.944 325 L HN 0.666 nan 8.230 nan 0.000 0.452 326 S N -1.543 114.121 115.700 -0.061 0.000 2.611 326 S HA 0.394 4.864 4.470 0.000 0.000 0.268 326 S C -0.905 173.605 174.600 -0.149 0.000 1.156 326 S CA -0.774 57.387 58.200 -0.065 0.000 0.817 326 S CB 0.902 64.074 63.200 -0.046 0.000 1.122 326 S HN -0.015 nan 8.310 nan 0.000 0.466 327 I N 3.716 124.159 120.570 -0.211 0.000 2.556 327 I HA 0.229 4.399 4.170 0.000 0.000 0.284 327 I C 0.089 176.061 176.117 -0.243 0.000 1.114 327 I CA 0.205 61.308 61.300 -0.328 0.000 1.418 327 I CB 0.129 37.871 38.000 -0.431 0.000 1.394 327 I HN 0.772 nan 8.210 nan 0.000 0.552 328 N N 4.563 123.160 118.700 -0.172 0.000 3.204 328 N HA 0.497 5.238 4.740 0.000 0.000 0.285 328 N C 0.253 175.737 175.510 -0.044 0.000 1.536 328 N CA -0.307 52.673 53.050 -0.116 0.000 0.832 328 N CB 0.701 39.145 38.487 -0.071 0.000 1.645 328 N HN 0.377 nan 8.380 nan 0.000 0.586 329 A N 0.040 122.850 122.820 -0.016 0.000 1.870 329 A HA -0.225 4.095 4.320 0.000 0.000 0.219 329 A C 1.872 179.491 177.584 0.058 0.000 1.224 329 A CA 3.080 55.130 52.037 0.021 0.000 0.650 329 A CB -2.029 16.987 19.000 0.028 0.000 0.836 329 A HN 0.795 nan 8.150 nan 0.000 0.454 330 T N 0.186 114.784 114.554 0.073 0.000 2.685 330 T HA -0.215 4.135 4.350 0.000 0.000 0.268 330 T C 1.679 176.497 174.700 0.197 0.000 1.034 330 T CA 1.865 64.036 62.100 0.119 0.000 1.149 330 T CB -0.683 68.253 68.868 0.114 0.000 0.860 330 T HN 0.695 nan 8.240 nan 0.000 0.449 331 N N 0.701 119.506 118.700 0.176 0.000 2.048 331 N HA -0.015 4.725 4.740 0.000 0.000 0.193 331 N C 1.733 177.481 175.510 0.398 0.000 1.061 331 N CA 0.872 54.085 53.050 0.271 0.000 0.849 331 N CB -0.221 38.301 38.487 0.057 0.000 1.044 331 N HN 0.046 nan 8.380 nan 0.000 0.429 332 I N 2.110 122.818 120.570 0.229 0.000 2.317 332 I HA -0.456 3.714 4.170 0.000 0.000 0.244 332 I C 2.265 178.561 176.117 0.299 0.000 0.986 332 I CA 1.621 63.072 61.300 0.252 0.000 1.286 332 I CB -1.159 36.886 38.000 0.076 0.000 0.983 332 I HN 0.359 nan 8.210 nan 0.000 0.422 333 K N 0.057 120.571 120.400 0.190 0.000 2.163 333 K HA -0.244 4.076 4.320 0.000 0.000 0.210 333 K C 1.698 178.240 176.600 -0.097 0.000 1.048 333 K CA 1.959 58.260 56.287 0.022 0.000 0.928 333 K CB -0.204 32.281 32.500 -0.026 0.000 0.716 333 K HN 0.576 nan 8.250 nan 0.000 0.459 334 H N -2.007 117.121 119.070 0.096 0.000 2.529 334 H HA 0.047 4.603 4.556 0.000 0.000 0.277 334 H C 0.121 175.227 175.328 -0.369 0.000 1.004 334 H CA 0.236 56.217 56.048 -0.111 0.000 1.167 334 H CB 0.347 30.057 29.762 -0.087 0.000 1.445 334 H HN 0.174 nan 8.280 nan 0.000 0.554 335 F N 0.619 120.624 119.950 0.092 0.000 2.708 335 F HA 0.213 4.741 4.527 0.000 0.000 0.300 335 F C 1.021 176.833 175.800 0.020 0.000 1.118 335 F CA -0.362 57.666 58.000 0.046 0.000 1.307 335 F CB 0.540 39.539 39.000 -0.002 0.000 0.986 335 F HN -0.226 nan 8.300 nan 0.000 0.522 336 K N 1.006 121.475 120.400 0.114 0.000 2.218 336 K HA 0.135 4.455 4.320 0.000 0.000 0.276 336 K C 0.514 177.141 176.600 0.045 0.000 1.022 336 K CA 0.150 56.477 56.287 0.066 0.000 0.946 336 K CB 0.601 33.120 32.500 0.032 0.000 1.000 336 K HN 0.169 nan 8.250 nan 0.000 0.468 337 N N 0.336 119.059 118.700 0.038 0.000 2.713 337 N HA -0.217 4.523 4.740 0.000 0.000 0.251 337 N C -0.741 174.790 175.510 0.035 0.000 1.117 337 N CA 0.858 53.925 53.050 0.027 0.000 0.770 337 N CB -1.638 36.858 38.487 0.015 0.000 1.137 337 N HN 0.496 nan 8.380 nan 0.000 0.566 338 c N -1.116 117.519 118.600 0.058 0.000 2.676 338 c HA 0.234 4.804 4.570 0.000 0.000 0.416 338 c C 2.023 176.149 174.090 0.060 0.000 1.299 338 c CA -0.091 56.278 56.329 0.067 0.000 2.048 338 c CB 0.734 43.314 42.510 0.117 0.000 2.713 338 c HN 0.445 nan 8.230 nan 0.000 0.624 339 T N 0.148 114.733 114.554 0.051 0.000 2.969 339 T HA 0.114 4.464 4.350 0.000 0.000 0.250 339 T C 0.350 175.080 174.700 0.050 0.000 1.021 339 T CA 0.463 62.587 62.100 0.040 0.000 1.003 339 T CB 0.177 69.057 68.868 0.019 0.000 1.040 339 T HN 0.707 nan 8.240 nan 0.000 0.492 340 S N 0.710 116.448 115.700 0.064 0.000 2.536 340 S HA 0.620 5.090 4.470 0.000 0.000 0.271 340 S C -1.986 172.668 174.600 0.090 0.000 1.134 340 S CA -0.748 57.493 58.200 0.069 0.000 0.897 340 S CB 0.863 64.094 63.200 0.053 0.000 1.094 340 S HN 0.054 nan 8.310 nan 0.000 0.473 341 I N 3.582 124.211 120.570 0.098 0.000 2.328 341 I HA 0.333 4.503 4.170 0.000 0.000 0.287 341 I C 0.375 176.537 176.117 0.074 0.000 1.012 341 I CA -0.312 61.057 61.300 0.116 0.000 1.195 341 I CB 1.083 39.169 38.000 0.144 0.000 1.350 341 I HN 0.634 nan 8.210 nan 0.000 0.464 342 S N 5.222 120.966 115.700 0.073 0.000 2.409 342 S HA 0.677 5.147 4.470 0.000 0.000 0.308 342 S C 0.481 175.108 174.600 0.045 0.000 1.080 342 S CA 0.525 58.755 58.200 0.049 0.000 1.081 342 S CB -0.208 63.023 63.200 0.051 0.000 1.009 342 S HN 1.083 nan 8.310 nan 0.000 0.502 343 G N 4.709 113.514 108.800 0.007 0.000 2.253 343 G HA2 -0.025 3.936 3.960 0.000 0.000 0.190 343 G HA3 -0.025 3.936 3.960 0.000 0.000 0.190 343 G C -1.815 173.011 174.900 -0.123 0.000 1.274 343 G CA -0.376 44.707 45.100 -0.029 0.000 1.275 343 G HN 0.587 nan 8.290 nan 0.000 0.518 344 D N 0.064 120.365 120.400 -0.165 0.000 2.523 344 D HA 0.677 5.317 4.640 0.000 0.000 0.236 344 D C -0.626 175.624 176.300 -0.084 0.000 1.094 344 D CA -0.356 53.438 54.000 -0.343 0.000 0.942 344 D CB 2.188 42.431 40.800 -0.928 0.000 1.447 344 D HN 0.420 nan 8.370 nan 0.000 0.479 345 L N 1.112 122.297 121.223 -0.063 0.000 2.333 345 L HA 0.350 4.690 4.340 0.000 0.000 0.280 345 L C -0.515 176.447 176.870 0.154 0.000 1.004 345 L CA -0.557 54.325 54.840 0.069 0.000 0.820 345 L CB 1.489 43.604 42.059 0.093 0.000 1.247 345 L HN 0.230 nan 8.230 nan 0.000 0.416 346 H N 5.239 124.291 119.070 -0.031 0.000 2.589 346 H HA 0.473 5.030 4.556 0.000 0.000 0.335 346 H C -0.835 174.492 175.328 -0.001 0.000 1.019 346 H CA -0.845 55.220 56.048 0.028 0.000 1.213 346 H CB 2.611 32.392 29.762 0.031 0.000 1.472 346 H HN 0.284 nan 8.280 nan 0.000 0.508 347 I N 5.736 126.393 120.570 0.146 0.000 2.420 347 I HA 0.237 4.407 4.170 0.000 0.000 0.282 347 I C -0.092 176.074 176.117 0.081 0.000 1.019 347 I CA -0.218 61.142 61.300 0.101 0.000 1.130 347 I CB 1.154 39.312 38.000 0.262 0.000 1.262 347 I HN 0.383 nan 8.210 nan 0.000 0.454 348 L N 6.699 127.927 121.223 0.008 0.000 2.304 348 L HA 0.496 4.836 4.340 0.000 0.000 0.268 348 L C -1.448 175.421 176.870 -0.002 0.000 1.010 348 L CA -1.700 53.158 54.840 0.030 0.000 0.813 348 L CB 1.344 43.426 42.059 0.038 0.000 1.315 348 L HN 0.138 nan 8.230 nan 0.000 0.445 349 P HA -0.125 nan 4.420 nan 0.000 0.218 349 P C 1.659 178.989 177.300 0.051 0.000 1.148 349 P CA 0.774 63.946 63.100 0.120 0.000 0.822 349 P CB 0.189 31.956 31.700 0.111 0.000 0.784 350 V N -0.023 119.895 119.914 0.007 0.000 2.453 350 V HA -0.311 3.809 4.120 0.000 0.000 0.252 350 V C 2.376 178.425 176.094 -0.076 0.000 1.068 350 V CA 1.959 64.253 62.300 -0.010 0.000 1.070 350 V CB -1.929 29.894 31.823 -0.000 0.000 0.664 350 V HN 0.133 nan 8.190 nan 0.000 0.461 351 A N 0.878 123.569 122.820 -0.215 0.000 1.837 351 A HA -0.228 4.093 4.320 0.000 0.000 0.216 351 A C 2.027 179.429 177.584 -0.303 0.000 1.210 351 A CA 2.388 54.190 52.037 -0.392 0.000 0.632 351 A CB -1.002 17.513 19.000 -0.809 0.000 0.843 351 A HN 0.511 nan 8.150 nan 0.000 0.448 352 F N -0.682 119.268 119.950 0.001 0.000 2.234 352 F HA -0.067 4.460 4.527 0.000 0.000 0.299 352 F C 2.515 178.314 175.800 -0.000 0.000 1.087 352 F CA 1.393 59.386 58.000 -0.012 0.000 1.340 352 F CB -0.241 38.747 39.000 -0.020 0.000 1.031 352 F HN 0.194 nan 8.300 nan 0.000 0.500 353 R N 1.023 121.624 120.500 0.167 0.000 2.075 353 R HA 0.202 4.542 4.340 0.000 0.000 0.226 353 R C 0.520 176.859 176.300 0.066 0.000 1.114 353 R CA 0.990 57.153 56.100 0.106 0.000 0.972 353 R CB -0.265 30.090 30.300 0.091 0.000 0.869 353 R HN 0.325 nan 8.270 nan 0.000 0.437 354 G N 1.032 109.857 108.800 0.042 0.000 2.788 354 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 354 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 354 G C -1.689 173.231 174.900 0.034 0.000 1.147 354 G CA -0.192 44.928 45.100 0.032 0.000 0.755 354 G HN 0.403 nan 8.290 nan 0.000 0.634 355 D N 0.073 120.492 120.400 0.032 0.000 2.256 355 D HA 0.728 5.368 4.640 0.000 0.000 0.246 355 D C 1.172 177.486 176.300 0.024 0.000 1.042 355 D CA 0.027 54.051 54.000 0.041 0.000 0.841 355 D CB 1.696 42.529 40.800 0.056 0.000 1.223 355 D HN 0.226 nan 8.370 nan 0.000 0.470 356 S N 1.947 117.661 115.700 0.023 0.000 2.492 356 S HA 0.005 4.475 4.470 0.000 0.000 0.218 356 S C 1.334 175.848 174.600 -0.144 0.000 1.016 356 S CA -0.370 57.808 58.200 -0.037 0.000 0.916 356 S CB -0.145 63.059 63.200 0.007 0.000 0.791 356 S HN 0.574 nan 8.310 nan 0.000 0.513 357 F N 3.539 123.382 119.950 -0.178 0.000 2.365 357 F HA -0.023 4.504 4.527 0.000 0.000 0.300 357 F C 1.814 177.457 175.800 -0.261 0.000 1.090 357 F CA 1.371 59.253 58.000 -0.196 0.000 1.408 357 F CB -0.047 38.902 39.000 -0.085 0.000 1.060 357 F HN 0.216 nan 8.300 nan 0.000 0.534 358 T N -3.874 110.551 114.554 -0.216 0.000 3.339 358 T HA 0.186 4.537 4.350 0.000 0.000 0.292 358 T C -0.189 174.478 174.700 -0.056 0.000 1.012 358 T CA -0.143 61.857 62.100 -0.166 0.000 0.937 358 T CB -1.338 67.534 68.868 0.006 0.000 1.164 358 T HN 0.387 nan 8.240 nan 0.000 0.509 359 H N 0.647 119.705 119.070 -0.020 0.000 2.484 359 H HA -0.131 4.426 4.556 0.000 0.000 0.321 359 H C -0.457 174.879 175.328 0.012 0.000 1.065 359 H CA 0.987 57.033 56.048 -0.004 0.000 1.118 359 H CB -2.362 27.387 29.762 -0.022 0.000 1.511 359 H HN 0.378 nan 8.280 nan 0.000 0.403 360 T N 1.839 116.438 114.554 0.075 0.000 2.832 360 T HA 0.262 4.612 4.350 0.000 0.000 0.313 360 T C -2.019 172.711 174.700 0.051 0.000 1.035 360 T CA -1.371 60.766 62.100 0.062 0.000 0.950 360 T CB 1.037 69.930 68.868 0.043 0.000 0.984 360 T HN 0.103 nan 8.240 nan 0.000 0.486 361 P HA 0.091 nan 4.420 nan 0.000 0.267 361 P C -2.277 175.045 177.300 0.037 0.000 1.195 361 P CA -0.919 62.208 63.100 0.046 0.000 0.773 361 P CB -0.216 31.511 31.700 0.044 0.000 0.837 362 P HA 0.066 nan 4.420 nan 0.000 0.273 362 P C -0.806 176.520 177.300 0.044 0.000 1.258 362 P CA 0.154 63.282 63.100 0.047 0.000 0.802 362 P CB 0.300 32.033 31.700 0.055 0.000 1.040 363 L N 0.448 121.712 121.223 0.069 0.000 2.354 363 L HA 0.478 4.819 4.340 0.000 0.000 0.269 363 L C -0.805 176.133 176.870 0.114 0.000 1.005 363 L CA -0.587 54.293 54.840 0.067 0.000 0.819 363 L CB 1.809 43.874 42.059 0.010 0.000 1.311 363 L HN 0.121 nan 8.230 nan 0.000 0.423 364 D N 4.819 125.260 120.400 0.069 0.000 2.422 364 D HA 0.347 4.987 4.640 0.000 0.000 0.227 364 D C -1.777 174.549 176.300 0.043 0.000 1.190 364 D CA -1.684 52.341 54.000 0.042 0.000 0.905 364 D CB 1.321 42.129 40.800 0.013 0.000 1.034 364 D HN 0.366 nan 8.370 nan 0.000 0.507 365 P HA -0.279 nan 4.420 nan 0.000 0.222 365 P C 1.312 178.546 177.300 -0.110 0.000 1.155 365 P CA 1.087 64.151 63.100 -0.061 0.000 0.890 365 P CB 0.196 31.728 31.700 -0.281 0.000 0.790 366 Q N -0.504 119.240 119.800 -0.093 0.000 2.181 366 Q HA -0.214 4.126 4.340 0.000 0.000 0.205 366 Q C 2.002 177.963 176.000 -0.065 0.000 0.980 366 Q CA 1.450 57.201 55.803 -0.087 0.000 0.862 366 Q CB -0.528 28.173 28.738 -0.062 0.000 0.905 366 Q HN 0.501 nan 8.270 nan 0.000 0.429 367 E N 0.126 120.300 120.200 -0.043 0.000 2.204 367 E HA -0.112 4.238 4.350 0.000 0.000 0.195 367 E C 1.874 178.441 176.600 -0.055 0.000 0.990 367 E CA 0.245 56.625 56.400 -0.033 0.000 0.821 367 E CB -0.040 29.652 29.700 -0.013 0.000 0.750 367 E HN 0.319 nan 8.360 nan 0.000 0.477 368 L N 1.154 122.323 121.223 -0.090 0.000 2.450 368 L HA -0.165 4.175 4.340 0.000 0.000 0.224 368 L C 1.376 178.159 176.870 -0.145 0.000 1.149 368 L CA 0.665 55.421 54.840 -0.141 0.000 0.816 368 L CB -0.214 41.709 42.059 -0.227 0.000 0.932 368 L HN 0.112 nan 8.230 nan 0.000 0.449 369 D N 0.448 120.792 120.400 -0.092 0.000 2.378 369 D HA -0.073 4.567 4.640 0.000 0.000 0.227 369 D C 2.008 178.276 176.300 -0.053 0.000 1.012 369 D CA 0.763 54.730 54.000 -0.055 0.000 0.905 369 D CB 0.269 41.072 40.800 0.005 0.000 0.895 369 D HN 0.574 nan 8.370 nan 0.000 0.532 370 I N -2.399 118.142 120.570 -0.048 0.000 2.928 370 I HA -0.065 4.105 4.170 0.000 0.000 0.266 370 I C 1.836 177.941 176.117 -0.021 0.000 1.234 370 I CA 0.497 61.787 61.300 -0.017 0.000 1.483 370 I CB -0.230 37.778 38.000 0.014 0.000 1.097 370 I HN -0.139 nan 8.210 nan 0.000 0.455 371 L N 0.982 122.158 121.223 -0.078 0.000 2.552 371 L HA 0.004 4.344 4.340 0.000 0.000 0.227 371 L C 2.301 179.105 176.870 -0.111 0.000 1.146 371 L CA 0.519 55.297 54.840 -0.102 0.000 0.858 371 L CB -0.446 41.447 42.059 -0.276 0.000 0.969 371 L HN 0.188 nan 8.230 nan 0.000 0.451 372 K N -0.028 120.307 120.400 -0.108 0.000 2.286 372 K HA -0.202 4.118 4.320 0.000 0.000 0.203 372 K C 2.004 178.581 176.600 -0.039 0.000 1.045 372 K CA 1.456 57.689 56.287 -0.091 0.000 0.935 372 K CB -0.188 32.262 32.500 -0.083 0.000 0.737 372 K HN 0.092 nan 8.250 nan 0.000 0.460 373 T N -0.977 113.569 114.554 -0.014 0.000 3.100 373 T HA 0.092 4.442 4.350 0.000 0.000 0.253 373 T C -0.160 174.557 174.700 0.029 0.000 1.118 373 T CA -0.124 61.980 62.100 0.006 0.000 1.058 373 T CB 0.038 68.913 68.868 0.012 0.000 0.953 373 T HN -0.112 nan 8.240 nan 0.000 0.515 374 V N 2.795 122.741 119.914 0.054 0.000 2.470 374 V HA 0.261 4.381 4.120 0.000 0.000 0.276 374 V C 0.923 177.072 176.094 0.091 0.000 1.040 374 V CA 0.193 62.550 62.300 0.095 0.000 1.008 374 V CB 1.039 32.962 31.823 0.166 0.000 0.990 374 V HN 0.394 nan 8.190 nan 0.000 0.477 375 K N 2.851 123.287 120.400 0.062 0.000 2.367 375 K HA 0.252 4.572 4.320 0.000 0.000 0.195 375 K C 0.520 177.142 176.600 0.037 0.000 1.060 375 K CA 0.101 56.411 56.287 0.038 0.000 1.022 375 K CB 0.975 33.483 32.500 0.012 0.000 0.894 375 K HN 0.748 nan 8.250 nan 0.000 0.540 376 E N 1.128 121.359 120.200 0.051 0.000 2.314 376 E HA 0.356 4.706 4.350 0.000 0.000 0.272 376 E C -1.459 175.173 176.600 0.053 0.000 0.884 376 E CA -0.551 55.874 56.400 0.041 0.000 0.753 376 E CB 1.695 31.413 29.700 0.031 0.000 1.213 376 E HN -0.022 nan 8.360 nan 0.000 0.432 377 I N 4.031 124.621 120.570 0.033 0.000 2.476 377 I HA 0.124 4.294 4.170 0.000 0.000 0.281 377 I C 0.986 177.107 176.117 0.005 0.000 1.040 377 I CA -0.381 60.934 61.300 0.024 0.000 1.094 377 I CB 1.929 39.929 38.000 0.001 0.000 1.219 377 I HN 0.627 nan 8.210 nan 0.000 0.450 378 T N 3.854 118.408 114.554 0.001 0.000 2.684 378 T HA -0.091 4.259 4.350 0.000 0.000 0.267 378 T C 1.293 175.973 174.700 -0.034 0.000 1.036 378 T CA 1.904 63.993 62.100 -0.018 0.000 1.148 378 T CB 0.068 68.927 68.868 -0.015 0.000 0.863 378 T HN 0.812 nan 8.240 nan 0.000 0.436 379 G N 0.810 109.581 108.800 -0.048 0.000 3.411 379 G HA2 0.528 4.488 3.960 0.000 0.000 0.186 379 G HA3 0.528 4.488 3.960 0.000 0.000 0.186 379 G C -0.272 174.641 174.900 0.022 0.000 1.766 379 G CA -0.442 44.630 45.100 -0.046 0.000 0.971 379 G HN 0.434 nan 8.290 nan 0.000 0.590 380 F N -1.314 118.634 119.950 -0.004 0.000 2.541 380 F HA 0.805 5.332 4.527 0.000 0.000 0.331 380 F C -0.960 174.794 175.800 -0.077 0.000 1.057 380 F CA -2.049 55.927 58.000 -0.040 0.000 0.975 380 F CB 1.626 40.599 39.000 -0.047 0.000 1.246 380 F HN 0.319 nan 8.300 nan 0.000 0.484 381 L N 3.720 125.084 121.223 0.234 0.000 2.319 381 L HA 0.637 4.977 4.340 0.000 0.000 0.281 381 L C -1.720 175.191 176.870 0.068 0.000 1.005 381 L CA -0.875 53.989 54.840 0.041 0.000 0.828 381 L CB 1.115 43.063 42.059 -0.184 0.000 1.227 381 L HN 0.809 nan 8.230 nan 0.000 0.415 382 L N 6.815 128.075 121.223 0.062 0.000 2.319 382 L HA 0.643 4.983 4.340 0.000 0.000 0.281 382 L C -1.236 175.609 176.870 -0.042 0.000 1.005 382 L CA -0.032 54.772 54.840 -0.060 0.000 0.828 382 L CB 1.149 43.115 42.059 -0.155 0.000 1.227 382 L HN 0.579 nan 8.230 nan 0.000 0.415 383 I N 5.445 125.977 120.570 -0.064 0.000 2.411 383 I HA 0.317 4.487 4.170 0.000 0.000 0.284 383 I C 0.300 176.421 176.117 0.008 0.000 1.012 383 I CA -0.103 61.198 61.300 0.000 0.000 1.119 383 I CB 1.700 39.653 38.000 -0.079 0.000 1.261 383 I HN 0.713 nan 8.210 nan 0.000 0.448 384 Q N 4.373 124.214 119.800 0.069 0.000 2.217 384 Q HA 0.460 4.800 4.340 0.000 0.000 0.217 384 Q C 0.099 176.188 176.000 0.149 0.000 0.844 384 Q CA -0.106 55.736 55.803 0.066 0.000 0.957 384 Q CB 1.678 30.439 28.738 0.038 0.000 1.127 384 Q HN 0.760 nan 8.270 nan 0.000 0.503 385 A N 0.321 123.301 122.820 0.267 0.000 2.587 385 A HA 0.702 5.022 4.320 0.000 0.000 0.293 385 A C -2.249 175.778 177.584 0.739 0.000 1.087 385 A CA -0.506 51.788 52.037 0.429 0.000 0.692 385 A CB 1.578 20.847 19.000 0.448 0.000 1.291 385 A HN 0.270 nan 8.150 nan 0.000 0.407 386 W N 1.163 122.657 121.300 0.322 0.000 3.571 386 W HA 0.414 5.074 4.660 0.000 0.000 0.294 386 W C -3.136 173.243 176.519 -0.233 0.000 1.257 386 W CA -1.716 55.733 57.345 0.172 0.000 1.206 386 W CB 1.657 31.191 29.460 0.125 0.000 1.325 386 W HN 0.560 nan 8.180 nan 0.000 0.546 387 P HA -0.089 nan 4.420 nan 0.000 0.264 387 P C 0.640 177.729 177.300 -0.351 0.000 1.179 387 P CA 0.777 63.381 63.100 -0.828 0.000 0.763 387 P CB 0.694 31.922 31.700 -0.786 0.000 0.806 388 E N 1.565 121.605 120.200 -0.266 0.000 2.204 388 E HA -0.164 4.186 4.350 0.000 0.000 0.194 388 E C 0.955 177.504 176.600 -0.085 0.000 0.989 388 E CA 0.928 57.261 56.400 -0.111 0.000 0.824 388 E CB -0.447 29.198 29.700 -0.092 0.000 0.756 388 E HN 0.563 nan 8.360 nan 0.000 0.477 389 N N 1.051 119.668 118.700 -0.139 0.000 2.482 389 N HA -0.047 4.694 4.740 0.000 0.000 0.220 389 N C -0.539 174.915 175.510 -0.094 0.000 1.255 389 N CA 0.008 52.994 53.050 -0.107 0.000 0.850 389 N CB 0.167 38.578 38.487 -0.127 0.000 1.127 389 N HN -0.149 nan 8.380 nan 0.000 0.475 390 R N -0.145 120.332 120.500 -0.039 0.000 2.533 390 R HA 0.128 4.468 4.340 0.000 0.000 0.288 390 R C 0.492 176.896 176.300 0.174 0.000 1.039 390 R CA -0.299 55.831 56.100 0.050 0.000 0.909 390 R CB 1.564 31.889 30.300 0.040 0.000 1.195 390 R HN 0.153 nan 8.270 nan 0.000 0.438 391 T N -3.006 111.642 114.554 0.157 0.000 3.060 391 T HA 0.074 4.424 4.350 0.000 0.000 0.249 391 T C 0.280 175.104 174.700 0.207 0.000 1.079 391 T CA 0.139 62.337 62.100 0.163 0.000 1.013 391 T CB -0.048 68.889 68.868 0.115 0.000 0.975 391 T HN 0.588 nan 8.240 nan 0.000 0.518 392 D N 0.163 120.727 120.400 0.273 0.000 2.583 392 D HA 0.254 4.894 4.640 0.000 0.000 0.248 392 D C -0.475 176.045 176.300 0.366 0.000 1.209 392 D CA -1.142 53.013 54.000 0.259 0.000 0.848 392 D CB 0.561 41.504 40.800 0.239 0.000 1.431 392 D HN 0.065 nan 8.370 nan 0.000 0.436 393 L N 2.150 123.473 121.223 0.167 0.000 2.436 393 L HA 0.091 4.431 4.340 0.000 0.000 0.244 393 L C 1.338 178.470 176.870 0.436 0.000 1.396 393 L CA -0.173 54.747 54.840 0.134 0.000 1.217 393 L CB -1.094 40.871 42.059 -0.156 0.000 1.420 393 L HN 0.497 nan 8.230 nan 0.000 0.434 394 H N 2.642 121.989 119.070 0.460 0.000 2.265 394 H HA -0.280 4.276 4.556 0.000 0.000 0.293 394 H C 2.113 177.552 175.328 0.185 0.000 1.089 394 H CA 2.240 58.446 56.048 0.263 0.000 1.244 394 H CB 0.335 30.212 29.762 0.192 0.000 1.355 394 H HN 0.567 nan 8.280 nan 0.000 0.485 395 A N -0.643 122.308 122.820 0.218 0.000 2.139 395 A HA -0.134 4.186 4.320 0.000 0.000 0.221 395 A C 1.254 178.676 177.584 -0.271 0.000 1.159 395 A CA 1.404 53.381 52.037 -0.100 0.000 0.662 395 A CB -0.715 18.174 19.000 -0.187 0.000 0.796 395 A HN 0.444 nan 8.150 nan 0.000 0.463 396 F N 0.103 120.119 119.950 0.109 0.000 2.684 396 F HA 0.160 4.687 4.527 0.000 0.000 0.298 396 F C 1.667 177.421 175.800 -0.076 0.000 1.120 396 F CA -0.009 57.998 58.000 0.012 0.000 1.332 396 F CB -0.092 38.907 39.000 -0.002 0.000 0.986 396 F HN 0.523 nan 8.300 nan 0.000 0.524 397 E N -0.908 119.295 120.200 0.006 0.000 2.401 397 E HA -0.169 4.181 4.350 0.000 0.000 0.199 397 E C 0.869 177.422 176.600 -0.078 0.000 1.023 397 E CA 1.138 57.492 56.400 -0.077 0.000 0.859 397 E CB -0.199 29.401 29.700 -0.165 0.000 0.780 397 E HN 0.286 nan 8.360 nan 0.000 0.523 398 N N 0.480 119.158 118.700 -0.036 0.000 2.250 398 N HA 0.064 4.804 4.740 0.000 0.000 0.190 398 N C 0.105 175.608 175.510 -0.012 0.000 1.116 398 N CA -0.192 52.837 53.050 -0.034 0.000 0.881 398 N CB 0.325 38.796 38.487 -0.027 0.000 1.006 398 N HN 0.153 nan 8.380 nan 0.000 0.491 399 L N 2.522 123.766 121.223 0.034 0.000 2.628 399 L HA -0.060 4.280 4.340 0.000 0.000 0.274 399 L C 0.992 177.832 176.870 -0.051 0.000 1.209 399 L CA 0.880 55.739 54.840 0.031 0.000 0.930 399 L CB 0.350 42.446 42.059 0.062 0.000 1.183 399 L HN 0.150 nan 8.230 nan 0.000 0.492 400 E N 5.240 125.420 120.200 -0.033 0.000 2.421 400 E HA 0.284 4.634 4.350 0.000 0.000 0.209 400 E C -0.352 176.233 176.600 -0.024 0.000 0.871 400 E CA 0.096 56.468 56.400 -0.047 0.000 1.064 400 E CB 0.554 30.235 29.700 -0.032 0.000 1.075 400 E HN 0.529 nan 8.360 nan 0.000 0.513 401 I N 1.804 122.371 120.570 -0.005 0.000 2.582 401 I HA 0.407 4.578 4.170 0.000 0.000 0.292 401 I C -0.925 175.202 176.117 0.016 0.000 1.066 401 I CA -0.835 60.472 61.300 0.012 0.000 1.053 401 I CB 2.445 40.455 38.000 0.016 0.000 1.241 401 I HN -0.083 nan 8.210 nan 0.000 0.421 402 I N 5.575 126.164 120.570 0.032 0.000 2.476 402 I HA 0.372 4.542 4.170 0.000 0.000 0.281 402 I C 0.894 177.037 176.117 0.042 0.000 1.040 402 I CA -0.465 60.854 61.300 0.032 0.000 1.094 402 I CB 1.771 39.798 38.000 0.045 0.000 1.219 402 I HN 0.621 nan 8.210 nan 0.000 0.450 403 R N 3.688 124.200 120.500 0.020 0.000 2.093 403 R HA 0.110 4.450 4.340 0.000 0.000 0.224 403 R C 1.332 177.636 176.300 0.006 0.000 1.101 403 R CA 0.814 56.916 56.100 0.004 0.000 0.979 403 R CB 0.023 30.303 30.300 -0.034 0.000 0.877 403 R HN 0.956 nan 8.270 nan 0.000 0.441 404 G N 1.456 110.270 108.800 0.024 0.000 2.182 404 G HA2 -0.305 3.655 3.960 0.000 0.000 0.248 404 G HA3 -0.305 3.655 3.960 0.000 0.000 0.248 404 G C 0.561 175.485 174.900 0.041 0.000 1.042 404 G CA 0.428 45.565 45.100 0.061 0.000 0.775 404 G HN 0.315 nan 8.290 nan 0.000 0.501 405 R N -0.214 120.267 120.500 -0.031 0.000 2.189 405 R HA 0.056 4.397 4.340 0.000 0.000 0.223 405 R C 1.318 177.667 176.300 0.081 0.000 1.092 405 R CA 1.563 57.598 56.100 -0.108 0.000 0.989 405 R CB -0.058 30.041 30.300 -0.336 0.000 0.876 405 R HN 0.670 nan 8.270 nan 0.000 0.457 406 T N -1.294 113.337 114.554 0.129 0.000 2.900 406 T HA 0.575 4.925 4.350 0.000 0.000 0.295 406 T C -0.833 174.115 174.700 0.412 0.000 1.044 406 T CA -1.114 61.125 62.100 0.233 0.000 0.995 406 T CB 2.779 71.755 68.868 0.180 0.000 1.072 406 T HN -0.113 nan 8.240 nan 0.000 0.473 407 K N 1.037 121.672 120.400 0.392 0.000 2.469 407 K HA 0.517 4.838 4.320 0.000 0.000 0.254 407 K C -0.987 175.445 176.600 -0.281 0.000 0.939 407 K CA -1.056 55.336 56.287 0.175 0.000 0.812 407 K CB 2.280 34.787 32.500 0.013 0.000 1.301 407 K HN 0.591 nan 8.250 nan 0.000 0.433 408 Q N 1.841 120.924 119.800 -1.194 0.000 2.289 408 Q HA 0.028 4.368 4.340 0.000 0.000 0.273 408 Q C -0.610 175.187 176.000 -0.337 0.000 1.029 408 Q CA 1.095 56.232 55.803 -1.110 0.000 0.896 408 Q CB -0.148 27.786 28.738 -1.340 0.000 1.182 408 Q HN 0.745 nan 8.270 nan 0.000 0.385 409 H N 2.649 121.646 119.070 -0.123 0.000 3.047 409 H HA -0.252 4.304 4.556 0.000 0.000 0.263 409 H C 0.825 176.127 175.328 -0.043 0.000 1.168 409 H CA 0.345 56.372 56.048 -0.035 0.000 1.152 409 H CB -1.410 28.362 29.762 0.017 0.000 1.278 409 H HN 1.096 nan 8.280 nan 0.000 0.339 410 G N 0.181 109.008 108.800 0.044 0.000 2.168 410 G HA2 -0.407 3.553 3.960 0.000 0.000 0.257 410 G HA3 -0.407 3.553 3.960 0.000 0.000 0.257 410 G C 0.488 175.336 174.900 -0.087 0.000 0.997 410 G CA 1.192 46.293 45.100 0.002 0.000 0.708 410 G HN 0.653 nan 8.290 nan 0.000 0.520 411 Q N -1.842 117.867 119.800 -0.151 0.000 2.360 411 Q HA 0.440 4.780 4.340 0.000 0.000 0.261 411 Q C -0.167 175.432 176.000 -0.669 0.000 0.802 411 Q CA -0.054 55.461 55.803 -0.480 0.000 0.983 411 Q CB 0.757 29.031 28.738 -0.774 0.000 1.211 411 Q HN 0.404 nan 8.270 nan 0.000 0.523 412 F N 0.415 120.232 119.950 -0.222 0.000 2.508 412 F HA 0.364 4.891 4.527 0.000 0.000 0.325 412 F C 0.872 176.526 175.800 -0.243 0.000 1.090 412 F CA -0.685 57.171 58.000 -0.240 0.000 0.945 412 F CB 2.082 40.923 39.000 -0.264 0.000 1.156 412 F HN -0.040 nan 8.300 nan 0.000 0.463 413 S N 0.770 116.511 115.700 0.068 0.000 2.506 413 S HA 0.338 4.808 4.470 0.000 0.000 0.219 413 S C -0.228 174.438 174.600 0.110 0.000 1.031 413 S CA -0.046 58.228 58.200 0.124 0.000 0.911 413 S CB 0.393 63.646 63.200 0.088 0.000 0.812 413 S HN 0.420 nan 8.310 nan 0.000 0.497 414 L N 1.589 122.848 121.223 0.060 0.000 2.404 414 L HA 0.801 5.141 4.340 0.000 0.000 0.272 414 L C -1.370 175.456 176.870 -0.074 0.000 0.980 414 L CA -0.664 54.177 54.840 0.001 0.000 0.836 414 L CB 1.554 43.632 42.059 0.032 0.000 1.238 414 L HN 0.174 nan 8.230 nan 0.000 0.408 415 A N 5.145 127.880 122.820 -0.141 0.000 2.457 415 A HA 0.741 5.062 4.320 0.000 0.000 0.283 415 A C -1.592 175.881 177.584 -0.184 0.000 1.166 415 A CA -0.452 51.446 52.037 -0.232 0.000 0.740 415 A CB 1.186 19.973 19.000 -0.355 0.000 1.181 415 A HN 0.396 nan 8.150 nan 0.000 0.446 416 V N 3.155 122.972 119.914 -0.163 0.000 2.378 416 V HA 0.579 4.700 4.120 0.000 0.000 0.288 416 V C -0.394 175.629 176.094 -0.118 0.000 1.016 416 V CA -0.470 61.751 62.300 -0.132 0.000 0.840 416 V CB 1.292 33.046 31.823 -0.115 0.000 0.994 416 V HN 0.631 nan 8.190 nan 0.000 0.431 417 V N 3.588 123.445 119.914 -0.094 0.000 2.709 417 V HA 0.490 4.610 4.120 0.000 0.000 0.308 417 V C 0.358 176.434 176.094 -0.030 0.000 1.062 417 V CA -0.159 62.095 62.300 -0.078 0.000 0.901 417 V CB 2.142 33.902 31.823 -0.106 0.000 1.003 417 V HN 1.173 nan 8.190 nan 0.000 0.425 418 S N 3.368 119.054 115.700 -0.023 0.000 3.477 418 S HA -0.183 4.287 4.470 0.000 0.000 0.371 418 S C -0.463 174.157 174.600 0.033 0.000 0.965 418 S CA 0.885 59.086 58.200 0.002 0.000 1.239 418 S CB -1.948 61.254 63.200 0.004 0.000 0.918 418 S HN 0.588 nan 8.310 nan 0.000 0.498 419 L N 0.217 121.461 121.223 0.035 0.000 2.335 419 L HA 0.572 4.913 4.340 0.000 0.000 0.268 419 L C 1.245 178.154 176.870 0.065 0.000 1.016 419 L CA -1.210 53.674 54.840 0.073 0.000 0.805 419 L CB 0.562 42.660 42.059 0.065 0.000 1.311 419 L HN 0.145 nan 8.230 nan 0.000 0.456 420 N N 1.043 119.797 118.700 0.091 0.000 2.235 420 N HA 0.183 4.923 4.740 0.000 0.000 0.209 420 N C 0.114 175.676 175.510 0.086 0.000 1.122 420 N CA -0.084 53.010 53.050 0.073 0.000 0.845 420 N CB 0.121 38.647 38.487 0.064 0.000 1.004 420 N HN 0.480 nan 8.380 nan 0.000 0.499 421 I N -1.646 118.985 120.570 0.103 0.000 2.892 421 I HA 0.046 4.216 4.170 0.000 0.000 0.287 421 I C 0.948 177.122 176.117 0.095 0.000 1.205 421 I CA 0.110 61.480 61.300 0.117 0.000 1.409 421 I CB 0.594 38.650 38.000 0.093 0.000 1.367 421 I HN -0.247 nan 8.210 nan 0.000 0.597 422 T N 2.376 117.002 114.554 0.120 0.000 3.040 422 T HA 0.083 4.433 4.350 0.000 0.000 0.252 422 T C 0.514 175.324 174.700 0.183 0.000 1.064 422 T CA 0.765 62.936 62.100 0.118 0.000 1.110 422 T CB -0.118 68.828 68.868 0.129 0.000 0.921 422 T HN 0.881 nan 8.240 nan 0.000 0.480 423 S N -0.195 115.645 115.700 0.234 0.000 2.533 423 S HA 0.539 5.010 4.470 0.000 0.000 0.271 423 S C 0.601 175.360 174.600 0.265 0.000 1.143 423 S CA -0.873 57.530 58.200 0.339 0.000 0.891 423 S CB 1.167 64.610 63.200 0.406 0.000 1.105 423 S HN 0.055 nan 8.310 nan 0.000 0.468 424 L N 1.754 123.166 121.223 0.316 0.000 1.989 424 L HA 0.071 4.412 4.340 0.000 0.000 0.211 424 L C 2.231 179.237 176.870 0.227 0.000 1.071 424 L CA 1.688 56.700 54.840 0.286 0.000 0.749 424 L CB -1.161 41.195 42.059 0.494 0.000 0.890 424 L HN 1.277 nan 8.230 nan 0.000 0.431 425 G N -0.214 108.760 108.800 0.290 0.000 2.143 425 G HA2 -0.287 3.674 3.960 0.000 0.000 0.248 425 G HA3 -0.287 3.674 3.960 0.000 0.000 0.248 425 G C 0.324 175.208 174.900 -0.027 0.000 0.991 425 G CA 0.050 45.251 45.100 0.168 0.000 0.689 425 G HN 0.292 nan 8.290 nan 0.000 0.522 426 L N 0.563 121.647 121.223 -0.231 0.000 2.583 426 L HA 0.277 4.617 4.340 0.000 0.000 0.239 426 L C 2.205 178.347 176.870 -1.214 0.000 1.347 426 L CA -0.529 53.922 54.840 -0.648 0.000 1.246 426 L CB -0.146 41.467 42.059 -0.743 0.000 1.496 426 L HN 0.194 nan 8.230 nan 0.000 0.413 427 R N -0.277 119.836 120.500 -0.645 0.000 2.127 427 R HA -0.125 4.215 4.340 0.000 0.000 0.238 427 R C 1.897 177.966 176.300 -0.385 0.000 1.134 427 R CA 1.507 57.322 56.100 -0.475 0.000 0.975 427 R CB -0.105 30.108 30.300 -0.145 0.000 0.865 427 R HN 0.444 nan 8.270 nan 0.000 0.447 428 S N 0.606 116.112 115.700 -0.324 0.000 2.501 428 S HA 0.026 4.497 4.470 0.000 0.000 0.220 428 S C 0.484 174.948 174.600 -0.226 0.000 0.997 428 S CA -0.349 57.727 58.200 -0.207 0.000 0.919 428 S CB 0.017 63.138 63.200 -0.132 0.000 0.778 428 S HN 0.091 nan 8.310 nan 0.000 0.523 429 L N 2.524 123.521 121.223 -0.376 0.000 2.667 429 L HA 0.042 4.382 4.340 0.000 0.000 0.278 429 L C 0.740 177.519 176.870 -0.152 0.000 1.217 429 L CA 0.739 55.402 54.840 -0.294 0.000 0.935 429 L CB 0.399 42.169 42.059 -0.482 0.000 1.193 429 L HN -0.158 nan 8.230 nan 0.000 0.493 430 K N 2.505 122.868 120.400 -0.062 0.000 2.464 430 K HA 0.329 4.650 4.320 0.000 0.000 0.206 430 K C -0.408 176.207 176.600 0.024 0.000 1.186 430 K CA 0.176 56.455 56.287 -0.014 0.000 0.990 430 K CB 0.442 32.931 32.500 -0.017 0.000 1.003 430 K HN 0.718 nan 8.250 nan 0.000 0.562 431 E N 0.073 120.300 120.200 0.045 0.000 2.352 431 E HA 0.323 4.674 4.350 0.000 0.000 0.280 431 E C -1.374 175.308 176.600 0.137 0.000 0.930 431 E CA -0.393 56.062 56.400 0.093 0.000 0.765 431 E CB 1.421 31.163 29.700 0.069 0.000 1.219 431 E HN -0.044 nan 8.360 nan 0.000 0.434 432 I N 4.005 124.712 120.570 0.229 0.000 2.595 432 I HA 0.114 4.284 4.170 0.000 0.000 0.275 432 I C 0.908 177.157 176.117 0.219 0.000 1.092 432 I CA -0.197 61.256 61.300 0.255 0.000 1.145 432 I CB 1.370 39.635 38.000 0.442 0.000 1.276 432 I HN 0.476 nan 8.210 nan 0.000 0.497 433 S N 2.414 118.187 115.700 0.121 0.000 2.372 433 S HA -0.175 4.295 4.470 0.000 0.000 0.227 433 S C 0.589 175.217 174.600 0.046 0.000 1.044 433 S CA 1.538 59.786 58.200 0.080 0.000 1.050 433 S CB -0.123 63.100 63.200 0.039 0.000 0.901 433 S HN 0.738 nan 8.310 nan 0.000 0.447 434 D N -2.008 118.399 120.400 0.012 0.000 2.596 434 D HA 0.529 5.169 4.640 0.000 0.000 0.262 434 D C -0.342 175.903 176.300 -0.093 0.000 1.210 434 D CA 0.714 54.688 54.000 -0.043 0.000 0.873 434 D CB 1.458 42.255 40.800 -0.004 0.000 1.408 434 D HN 0.389 nan 8.370 nan 0.000 0.441 435 G N 1.149 109.855 108.800 -0.156 0.000 2.716 435 G HA2 -0.046 3.914 3.960 0.000 0.000 0.686 435 G HA3 -0.046 3.914 3.960 0.000 0.000 0.686 435 G C -0.799 173.912 174.900 -0.315 0.000 1.337 435 G CA -0.385 44.596 45.100 -0.199 0.000 0.829 435 G HN 0.516 nan 8.290 nan 0.000 0.599 436 D N -0.891 119.293 120.400 -0.359 0.000 2.358 436 D HA 0.528 5.168 4.640 0.000 0.000 0.244 436 D C 0.561 176.822 176.300 -0.065 0.000 1.163 436 D CA -0.031 53.766 54.000 -0.339 0.000 0.945 436 D CB 1.590 42.100 40.800 -0.482 0.000 1.152 436 D HN 0.460 nan 8.370 nan 0.000 0.451 437 V N 1.827 121.737 119.914 -0.007 0.000 2.495 437 V HA 0.447 4.567 4.120 0.000 0.000 0.298 437 V C -0.115 175.970 176.094 -0.015 0.000 1.031 437 V CA -0.759 61.541 62.300 0.001 0.000 0.871 437 V CB 1.759 33.486 31.823 -0.160 0.000 0.988 437 V HN 0.390 nan 8.190 nan 0.000 0.432 438 I N 5.894 126.421 120.570 -0.071 0.000 2.499 438 I HA 0.593 4.763 4.170 0.000 0.000 0.288 438 I C -1.359 174.633 176.117 -0.209 0.000 1.048 438 I CA -0.566 60.634 61.300 -0.167 0.000 1.062 438 I CB 1.460 39.260 38.000 -0.334 0.000 1.238 438 I HN 0.554 nan 8.210 nan 0.000 0.426 439 I N 7.391 127.852 120.570 -0.181 0.000 2.476 439 I HA 0.386 4.556 4.170 0.000 0.000 0.281 439 I C -0.722 175.335 176.117 -0.101 0.000 1.040 439 I CA -0.166 61.055 61.300 -0.133 0.000 1.094 439 I CB 1.737 39.674 38.000 -0.106 0.000 1.219 439 I HN 0.614 nan 8.210 nan 0.000 0.450 440 S N 2.801 118.444 115.700 -0.096 0.000 2.565 440 S HA 0.762 5.232 4.470 0.000 0.000 0.269 440 S C 0.266 174.830 174.600 -0.060 0.000 1.153 440 S CA -0.020 58.136 58.200 -0.074 0.000 0.835 440 S CB 1.951 65.101 63.200 -0.083 0.000 1.122 440 S HN 1.206 nan 8.310 nan 0.000 0.462 441 G N 1.271 110.045 108.800 -0.043 0.000 2.148 441 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 441 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 441 G C -0.374 174.515 174.900 -0.018 0.000 0.981 441 G CA 0.080 45.161 45.100 -0.031 0.000 0.670 441 G HN 0.870 nan 8.290 nan 0.000 0.528 442 N N 0.988 119.677 118.700 -0.018 0.000 2.801 442 N HA 0.222 4.963 4.740 0.000 0.000 0.235 442 N C 1.222 176.729 175.510 -0.006 0.000 1.069 442 N CA -0.516 52.532 53.050 -0.005 0.000 0.946 442 N CB 1.070 39.555 38.487 -0.003 0.000 1.212 442 N HN 0.110 nan 8.380 nan 0.000 0.509 443 K N 0.839 121.237 120.400 -0.003 0.000 2.286 443 K HA -0.094 4.227 4.320 0.000 0.000 0.203 443 K C 0.647 177.240 176.600 -0.010 0.000 1.045 443 K CA 1.082 57.364 56.287 -0.007 0.000 0.935 443 K CB 0.175 32.674 32.500 -0.002 0.000 0.737 443 K HN 0.444 nan 8.250 nan 0.000 0.460 444 N N 0.330 119.029 118.700 -0.002 0.000 2.220 444 N HA -0.005 4.735 4.740 0.000 0.000 0.195 444 N C 0.220 175.720 175.510 -0.018 0.000 1.123 444 N CA -0.226 52.821 53.050 -0.005 0.000 0.874 444 N CB 0.236 38.733 38.487 0.017 0.000 0.995 444 N HN 0.039 nan 8.380 nan 0.000 0.498 445 L N 1.019 122.234 121.223 -0.013 0.000 2.462 445 L HA 0.006 4.346 4.340 0.000 0.000 0.272 445 L C 0.795 177.606 176.870 -0.099 0.000 1.166 445 L CA 0.386 55.216 54.840 -0.016 0.000 0.880 445 L CB 0.526 42.593 42.059 0.013 0.000 1.142 445 L HN 0.056 nan 8.230 nan 0.000 0.473 446 c N 3.798 122.264 118.600 -0.223 0.000 3.403 446 c HA 0.232 4.802 4.570 0.000 0.000 0.317 446 c C 1.113 174.828 174.090 -0.624 0.000 1.346 446 c CA -0.189 55.837 56.329 -0.507 0.000 1.743 446 c CB -0.517 41.513 42.510 -0.800 0.000 2.308 446 c HN 0.915 nan 8.230 nan 0.000 0.675 447 Y N -0.262 120.050 120.300 0.020 0.000 2.453 447 Y HA 0.393 4.943 4.550 0.000 0.000 0.247 447 Y C 2.253 178.130 175.900 -0.037 0.000 1.124 447 Y CA 0.554 58.639 58.100 -0.026 0.000 1.243 447 Y CB -0.790 37.633 38.460 -0.061 0.000 1.213 447 Y HN 0.080 nan 8.280 nan 0.000 0.523 448 A N 1.111 124.032 122.820 0.169 0.000 2.067 448 A HA -0.293 4.027 4.320 0.000 0.000 0.224 448 A C 1.966 179.725 177.584 0.292 0.000 1.172 448 A CA 2.319 54.515 52.037 0.265 0.000 0.662 448 A CB -0.565 18.585 19.000 0.250 0.000 0.814 448 A HN 0.496 nan 8.150 nan 0.000 0.468 449 N N -0.895 117.893 118.700 0.147 0.000 2.446 449 N HA -0.082 4.658 4.740 0.000 0.000 0.179 449 N C 1.747 177.285 175.510 0.047 0.000 1.054 449 N CA 1.540 54.666 53.050 0.128 0.000 0.905 449 N CB -0.188 38.335 38.487 0.061 0.000 0.973 449 N HN 0.779 nan 8.380 nan 0.000 0.448 450 T N -1.593 112.942 114.554 -0.032 0.000 3.023 450 T HA 0.079 4.430 4.350 0.000 0.000 0.266 450 T C 0.994 175.544 174.700 -0.251 0.000 1.093 450 T CA 0.060 62.094 62.100 -0.109 0.000 1.129 450 T CB 0.005 68.816 68.868 -0.095 0.000 0.899 450 T HN -0.153 nan 8.240 nan 0.000 0.491 451 I N 3.017 123.332 120.570 -0.425 0.000 2.696 451 I HA 0.230 4.400 4.170 0.000 0.000 0.284 451 I C 0.575 176.374 176.117 -0.531 0.000 1.129 451 I CA -0.587 60.263 61.300 -0.750 0.000 1.410 451 I CB 0.574 37.643 38.000 -1.551 0.000 1.399 451 I HN 0.166 nan 8.210 nan 0.000 0.579 452 N N 4.717 123.143 118.700 -0.456 0.000 3.083 452 N HA 0.102 4.842 4.740 0.000 0.000 0.260 452 N C 0.394 175.713 175.510 -0.318 0.000 1.163 452 N CA -0.274 52.621 53.050 -0.258 0.000 1.060 452 N CB 0.051 38.429 38.487 -0.181 0.000 1.345 452 N HN 0.482 nan 8.380 nan 0.000 0.515 453 W N 1.628 122.767 121.300 -0.268 0.000 2.321 453 W HA -0.166 4.494 4.660 0.000 0.000 0.306 453 W C 1.796 177.724 176.519 -0.984 0.000 1.217 453 W CA 0.791 57.831 57.345 -0.507 0.000 1.257 453 W CB -0.020 29.215 29.460 -0.376 0.000 1.145 453 W HN 0.395 nan 8.180 nan 0.000 0.509 454 K N 0.421 120.565 120.400 -0.427 0.000 2.360 454 K HA -0.205 4.115 4.320 0.000 0.000 0.201 454 K C 2.038 178.507 176.600 -0.219 0.000 1.046 454 K CA 1.039 57.131 56.287 -0.326 0.000 0.940 454 K CB -0.231 32.263 32.500 -0.010 0.000 0.748 454 K HN -0.048 nan 8.250 nan 0.000 0.465 455 K N 1.346 121.615 120.400 -0.218 0.000 2.217 455 K HA -0.069 4.252 4.320 0.000 0.000 0.202 455 K C 1.408 177.956 176.600 -0.088 0.000 1.051 455 K CA 1.014 57.231 56.287 -0.116 0.000 0.952 455 K CB 0.164 32.595 32.500 -0.115 0.000 0.736 455 K HN 0.193 nan 8.250 nan 0.000 0.453 456 L N 0.852 121.974 121.223 -0.167 0.000 2.592 456 L HA 0.154 4.494 4.340 0.000 0.000 0.227 456 L C -0.012 176.983 176.870 0.208 0.000 1.127 456 L CA -0.342 54.494 54.840 -0.007 0.000 0.884 456 L CB -0.076 41.996 42.059 0.022 0.000 1.065 456 L HN -0.138 nan 8.230 nan 0.000 0.457 457 F N 0.820 120.832 119.950 0.104 0.000 2.404 457 F HA 0.314 4.842 4.527 0.000 0.000 0.359 457 F C 1.400 177.232 175.800 0.053 0.000 1.134 457 F CA -1.481 56.569 58.000 0.085 0.000 1.160 457 F CB 0.623 39.675 39.000 0.087 0.000 1.186 457 F HN -0.163 nan 8.300 nan 0.000 0.526 458 G N 1.876 110.815 108.800 0.231 0.000 3.141 458 G HA2 0.140 4.101 3.960 0.000 0.000 0.218 458 G HA3 0.140 4.101 3.960 0.000 0.000 0.218 458 G C 0.165 175.113 174.900 0.081 0.000 1.170 458 G CA 0.105 45.280 45.100 0.125 0.000 0.769 458 G HN 0.521 nan 8.290 nan 0.000 0.546 459 T N 0.556 115.154 114.554 0.072 0.000 2.921 459 T HA 0.443 4.793 4.350 0.000 0.000 0.297 459 T C 0.169 174.875 174.700 0.011 0.000 1.013 459 T CA -0.483 61.630 62.100 0.022 0.000 0.990 459 T CB 1.782 70.643 68.868 -0.012 0.000 1.023 459 T HN 0.249 nan 8.240 nan 0.000 0.447 460 S N 1.667 117.374 115.700 0.011 0.000 2.563 460 S HA 0.438 4.908 4.470 0.000 0.000 0.284 460 S C 1.602 176.188 174.600 -0.023 0.000 1.331 460 S CA 0.376 58.581 58.200 0.009 0.000 1.047 460 S CB 0.283 63.486 63.200 0.006 0.000 0.859 460 S HN 1.662 nan 8.310 nan 0.000 0.514 461 G N 1.343 110.131 108.800 -0.021 0.000 2.336 461 G HA2 -0.275 3.685 3.960 0.000 0.000 0.233 461 G HA3 -0.275 3.685 3.960 0.000 0.000 0.233 461 G C 0.041 174.875 174.900 -0.109 0.000 1.053 461 G CA 0.158 45.224 45.100 -0.055 0.000 0.625 461 G HN 0.911 nan 8.290 nan 0.000 0.511 462 Q N 1.341 121.030 119.800 -0.184 0.000 2.342 462 Q HA 0.342 4.683 4.340 0.000 0.000 0.330 462 Q C 0.556 176.385 176.000 -0.285 0.000 1.117 462 Q CA 1.516 57.062 55.803 -0.428 0.000 1.010 462 Q CB 0.240 28.451 28.738 -0.878 0.000 1.204 462 Q HN 0.798 nan 8.270 nan 0.000 0.400 463 K N -0.825 119.401 120.400 -0.291 0.000 2.522 463 K HA 0.669 4.989 4.320 0.000 0.000 0.275 463 K C -1.074 175.534 176.600 0.015 0.000 1.006 463 K CA -0.992 55.286 56.287 -0.014 0.000 0.890 463 K CB 1.467 33.949 32.500 -0.030 0.000 1.475 463 K HN 0.545 nan 8.250 nan 0.000 0.441 464 T N -1.726 112.878 114.554 0.083 0.000 2.932 464 T HA 0.484 4.834 4.350 0.000 0.000 0.289 464 T C -0.803 173.871 174.700 -0.044 0.000 1.039 464 T CA -0.949 61.135 62.100 -0.027 0.000 1.024 464 T CB 1.547 70.322 68.868 -0.154 0.000 1.090 464 T HN 0.637 nan 8.240 nan 0.000 0.496 465 K N 2.287 122.642 120.400 -0.075 0.000 2.675 465 K HA 0.479 4.799 4.320 0.000 0.000 0.224 465 K C -1.395 175.146 176.600 -0.098 0.000 1.003 465 K CA -0.598 55.662 56.287 -0.044 0.000 1.034 465 K CB 0.481 32.995 32.500 0.023 0.000 1.218 465 K HN 0.705 nan 8.250 nan 0.000 0.507 466 I N 7.559 128.071 120.570 -0.096 0.000 2.555 466 I HA 0.323 4.493 4.170 0.000 0.000 0.275 466 I C -0.151 175.937 176.117 -0.048 0.000 1.082 466 I CA -0.621 60.623 61.300 -0.094 0.000 1.167 466 I CB 0.370 38.304 38.000 -0.110 0.000 1.312 466 I HN 0.461 nan 8.210 nan 0.000 0.493 467 I N -0.358 120.183 120.570 -0.048 0.000 3.343 467 I HA 0.565 4.735 4.170 0.000 0.000 0.315 467 I C 0.465 176.560 176.117 -0.037 0.000 1.153 467 I CA -1.000 60.279 61.300 -0.035 0.000 0.952 467 I CB 2.078 40.059 38.000 -0.031 0.000 1.287 467 I HN 0.246 nan 8.210 nan 0.000 0.472 468 S N 1.342 117.024 115.700 -0.030 0.000 3.521 468 S HA -0.157 4.313 4.470 0.000 0.000 0.362 468 S C 0.006 174.589 174.600 -0.029 0.000 1.044 468 S CA 0.792 58.975 58.200 -0.029 0.000 1.091 468 S CB -2.186 60.996 63.200 -0.031 0.000 0.908 468 S HN 0.779 nan 8.310 nan 0.000 0.473 469 N N 0.890 119.572 118.700 -0.029 0.000 2.909 469 N HA 0.297 5.037 4.740 0.000 0.000 0.326 469 N C 0.410 175.901 175.510 -0.031 0.000 1.368 469 N CA -0.812 52.222 53.050 -0.027 0.000 0.797 469 N CB 0.365 38.837 38.487 -0.025 0.000 1.150 469 N HN 0.305 nan 8.380 nan 0.000 0.550 470 R N 0.725 121.202 120.500 -0.039 0.000 2.296 470 R HA 0.232 4.572 4.340 0.000 0.000 0.323 470 R C 0.388 176.655 176.300 -0.055 0.000 1.067 470 R CA -0.272 55.800 56.100 -0.047 0.000 0.946 470 R CB -0.293 29.972 30.300 -0.060 0.000 0.991 470 R HN 0.589 nan 8.270 nan 0.000 0.448 471 G N 2.856 111.631 108.800 -0.042 0.000 2.460 471 G HA2 -0.151 3.809 3.960 0.000 0.000 0.230 471 G HA3 -0.151 3.809 3.960 0.000 0.000 0.230 471 G C 0.481 175.351 174.900 -0.050 0.000 1.248 471 G CA -0.339 44.737 45.100 -0.040 0.000 0.863 471 G HN 0.832 nan 8.290 nan 0.000 0.549 472 E N 1.579 121.753 120.200 -0.043 0.000 2.031 472 E HA -0.181 4.169 4.350 0.000 0.000 0.193 472 E C 2.358 178.934 176.600 -0.041 0.000 0.994 472 E CA 1.679 58.052 56.400 -0.045 0.000 0.800 472 E CB -0.026 29.656 29.700 -0.030 0.000 0.752 472 E HN 0.655 nan 8.360 nan 0.000 0.447 473 N N 0.274 118.956 118.700 -0.031 0.000 2.364 473 N HA -0.120 4.621 4.740 0.000 0.000 0.183 473 N C 1.670 177.163 175.510 -0.028 0.000 1.022 473 N CA 0.933 53.968 53.050 -0.025 0.000 0.883 473 N CB -0.183 38.293 38.487 -0.019 0.000 0.965 473 N HN -0.069 nan 8.380 nan 0.000 0.438 474 S N -0.665 115.014 115.700 -0.035 0.000 2.406 474 S HA 0.013 4.483 4.470 0.000 0.000 0.224 474 S C 1.914 176.487 174.600 -0.046 0.000 1.030 474 S CA 0.334 58.513 58.200 -0.035 0.000 0.958 474 S CB -0.430 62.749 63.200 -0.035 0.000 0.811 474 S HN 0.489 nan 8.310 nan 0.000 0.489 475 c N 1.853 120.412 118.600 -0.067 0.000 2.429 475 c HA 0.048 4.618 4.570 0.000 0.000 0.277 475 c C 2.607 176.660 174.090 -0.061 0.000 1.262 475 c CA 0.608 56.880 56.329 -0.096 0.000 1.733 475 c CB -1.029 41.381 42.510 -0.166 0.000 2.010 475 c HN 0.609 nan 8.230 nan 0.000 0.483 476 K N 1.337 121.711 120.400 -0.043 0.000 2.026 476 K HA -0.093 4.227 4.320 0.000 0.000 0.208 476 K C 2.333 178.923 176.600 -0.017 0.000 1.048 476 K CA 1.524 57.797 56.287 -0.023 0.000 0.929 476 K CB -0.414 32.075 32.500 -0.019 0.000 0.713 476 K HN 0.447 nan 8.250 nan 0.000 0.439 477 A N 1.364 124.173 122.820 -0.019 0.000 1.927 477 A HA -0.174 4.146 4.320 0.000 0.000 0.220 477 A C 1.961 179.538 177.584 -0.011 0.000 1.185 477 A CA 2.320 54.349 52.037 -0.015 0.000 0.639 477 A CB -0.949 18.041 19.000 -0.016 0.000 0.820 477 A HN 0.452 nan 8.150 nan 0.000 0.451 478 T N -2.339 112.207 114.554 -0.013 0.000 3.206 478 T HA 0.440 4.791 4.350 0.000 0.000 0.253 478 T C 0.973 175.674 174.700 0.002 0.000 1.042 478 T CA 0.480 62.577 62.100 -0.006 0.000 0.931 478 T CB -0.304 68.560 68.868 -0.007 0.000 1.029 478 T HN 1.640 nan 8.240 nan 0.000 0.564 479 G N 2.526 111.326 108.800 0.000 0.000 2.363 479 G HA2 -0.226 3.734 3.960 0.000 0.000 0.286 479 G HA3 -0.226 3.734 3.960 0.000 0.000 0.286 479 G C -0.212 174.710 174.900 0.037 0.000 0.975 479 G CA -0.409 44.697 45.100 0.010 0.000 1.309 479 G HN 0.632 nan 8.290 nan 0.000 0.491 480 Q N -0.648 119.175 119.800 0.038 0.000 3.075 480 Q HA 0.418 4.758 4.340 0.000 0.000 0.318 480 Q C 0.340 176.416 176.000 0.126 0.000 0.907 480 Q CA -0.320 55.541 55.803 0.097 0.000 0.882 480 Q CB 1.479 30.213 28.738 -0.007 0.000 1.386 480 Q HN 0.787 nan 8.270 nan 0.000 0.408 481 V N -3.249 116.789 119.914 0.207 0.000 3.229 481 V HA 0.582 4.702 4.120 0.000 0.000 0.310 481 V C 0.542 176.807 176.094 0.285 0.000 1.206 481 V CA -1.080 61.349 62.300 0.216 0.000 1.051 481 V CB 1.238 33.110 31.823 0.081 0.000 1.183 481 V HN 0.380 nan 8.190 nan 0.000 0.466 482 c N 1.619 120.320 118.600 0.170 0.000 2.676 482 c HA 0.253 4.823 4.570 0.000 0.000 0.416 482 c C 0.938 175.065 174.090 0.062 0.000 1.299 482 c CA -0.051 56.306 56.329 0.046 0.000 2.048 482 c CB -1.379 41.126 42.510 -0.008 0.000 2.713 482 c HN 1.002 nan 8.230 nan 0.000 0.624 483 H N 1.160 120.200 119.070 -0.049 0.000 2.935 483 H HA 0.011 4.567 4.556 0.000 0.000 0.376 483 H C 1.061 176.376 175.328 -0.022 0.000 1.307 483 H CA 0.968 56.999 56.048 -0.029 0.000 1.442 483 H CB 0.654 30.392 29.762 -0.040 0.000 1.427 483 H HN 0.763 nan 8.280 nan 0.000 0.615 484 A N 3.854 126.741 122.820 0.111 0.000 1.969 484 A HA -0.074 4.246 4.320 0.000 0.000 0.218 484 A C 2.770 180.497 177.584 0.239 0.000 1.169 484 A CA 0.920 53.038 52.037 0.136 0.000 0.635 484 A CB -0.455 18.551 19.000 0.009 0.000 0.810 484 A HN 0.693 nan 8.150 nan 0.000 0.445 485 L N -0.714 120.770 121.223 0.435 0.000 2.549 485 L HA -0.129 4.211 4.340 0.000 0.000 0.229 485 L C 1.201 178.082 176.870 0.018 0.000 1.158 485 L CA 0.145 55.036 54.840 0.085 0.000 0.842 485 L CB -0.350 41.625 42.059 -0.141 0.000 0.952 485 L HN 0.426 nan 8.230 nan 0.000 0.452 486 c N -1.367 117.262 118.600 0.048 0.000 2.559 486 c HA 0.076 4.646 4.570 0.000 0.000 0.300 486 c C 2.655 176.739 174.090 -0.009 0.000 1.288 486 c CA 0.051 56.377 56.329 -0.005 0.000 1.699 486 c CB -1.111 41.389 42.510 -0.018 0.000 1.819 486 c HN 0.531 nan 8.230 nan 0.000 0.600 487 S N 2.240 117.944 115.700 0.007 0.000 2.465 487 S HA -0.223 4.247 4.470 0.000 0.000 0.263 487 S C -0.411 174.176 174.600 -0.021 0.000 1.135 487 S CA 2.047 60.245 58.200 -0.003 0.000 1.118 487 S CB -0.870 62.329 63.200 -0.001 0.000 0.994 487 S HN 0.544 nan 8.310 nan 0.000 0.455 488 P HA -0.075 nan 4.420 nan 0.000 0.215 488 P C -0.477 176.787 177.300 -0.061 0.000 1.165 488 P CA 0.887 63.961 63.100 -0.044 0.000 0.840 488 P CB 0.038 31.709 31.700 -0.048 0.000 0.556 489 E N -0.219 119.929 120.200 -0.087 0.000 2.546 489 E HA 0.468 4.818 4.350 0.000 0.000 0.227 489 E C 0.264 176.752 176.600 -0.186 0.000 1.009 489 E CA -0.408 55.919 56.400 -0.121 0.000 0.813 489 E CB 0.196 29.820 29.700 -0.126 0.000 1.269 489 E HN 0.570 nan 8.360 nan 0.000 0.432 490 G N 1.522 110.219 108.800 -0.172 0.000 2.796 490 G HA2 -0.250 3.711 3.960 0.000 0.000 0.226 490 G HA3 -0.250 3.711 3.960 0.000 0.000 0.226 490 G C 0.046 174.767 174.900 -0.299 0.000 1.381 490 G CA -0.479 44.476 45.100 -0.241 0.000 0.867 490 G HN 0.931 nan 8.290 nan 0.000 0.552 491 c N -4.571 113.779 118.600 -0.417 0.000 3.320 491 c HA 0.812 5.382 4.570 0.000 0.000 0.335 491 c C 0.137 173.840 174.090 -0.645 0.000 1.430 491 c CA -0.632 55.433 56.329 -0.440 0.000 1.271 491 c CB 0.715 43.047 42.510 -0.298 0.000 1.609 491 c HN 1.212 nan 8.230 nan 0.000 0.457 492 W N 0.782 121.973 121.300 -0.181 0.000 3.005 492 W HA 0.575 5.235 4.660 0.000 0.000 0.374 492 W C 0.951 177.365 176.519 -0.177 0.000 1.076 492 W CA 0.582 57.861 57.345 -0.110 0.000 1.794 492 W CB 0.846 30.262 29.460 -0.074 0.000 1.113 492 W HN 1.313 nan 8.180 nan 0.000 0.584 493 G N -0.180 108.410 108.800 -0.349 0.000 2.489 493 G HA2 0.230 4.190 3.960 0.000 0.000 0.305 493 G HA3 0.230 4.190 3.960 0.000 0.000 0.305 493 G C -2.522 171.873 174.900 -0.841 0.000 1.311 493 G CA -0.565 44.219 45.100 -0.527 0.000 0.813 493 G HN -0.368 nan 8.290 nan 0.000 0.480 494 P HA 0.138 nan 4.420 nan 0.000 0.232 494 P C 0.335 177.630 177.300 -0.008 0.000 1.170 494 P CA 0.418 63.419 63.100 -0.166 0.000 0.824 494 P CB 0.718 32.464 31.700 0.077 0.000 0.896 495 E N 0.818 121.015 120.200 -0.006 0.000 2.409 495 E HA 0.023 4.373 4.350 0.000 0.000 0.257 495 E C -1.651 174.922 176.600 -0.045 0.000 1.150 495 E CA -1.482 54.934 56.400 0.027 0.000 0.942 495 E CB -0.052 29.657 29.700 0.015 0.000 0.979 495 E HN 0.085 nan 8.360 nan 0.000 0.447 496 P HA -0.165 nan 4.420 nan 0.000 0.217 496 P C 1.051 178.254 177.300 -0.161 0.000 1.150 496 P CA 1.433 64.332 63.100 -0.334 0.000 0.832 496 P CB 0.097 31.529 31.700 -0.447 0.000 0.787 497 R N -0.664 119.782 120.500 -0.091 0.000 2.307 497 R HA 0.016 4.356 4.340 0.000 0.000 0.199 497 R C 0.789 177.084 176.300 -0.010 0.000 1.000 497 R CA 1.143 57.215 56.100 -0.047 0.000 1.023 497 R CB -0.992 29.290 30.300 -0.029 0.000 0.908 497 R HN 0.068 nan 8.270 nan 0.000 0.473 498 D N 0.472 120.866 120.400 -0.010 0.000 2.340 498 D HA 0.036 4.677 4.640 0.000 0.000 0.220 498 D C 0.067 176.404 176.300 0.063 0.000 1.039 498 D CA 0.050 54.082 54.000 0.054 0.000 0.866 498 D CB -0.083 40.717 40.800 0.001 0.000 0.913 498 D HN 0.217 nan 8.370 nan 0.000 0.523 499 c N 0.711 119.308 118.600 -0.006 0.000 2.705 499 c HA 0.102 4.673 4.570 0.000 0.000 0.382 499 c C 2.527 176.634 174.090 0.027 0.000 1.322 499 c CA -0.719 55.591 56.329 -0.031 0.000 2.290 499 c CB 1.095 43.573 42.510 -0.054 0.000 2.650 499 c HN 0.262 nan 8.230 nan 0.000 0.695 500 V N 0.122 120.027 119.914 -0.015 0.000 2.581 500 V HA 0.182 4.303 4.120 0.000 0.000 0.240 500 V C 0.776 176.870 176.094 0.000 0.000 1.054 500 V CA 1.113 63.430 62.300 0.028 0.000 1.076 500 V CB -0.542 31.259 31.823 -0.037 0.000 0.748 500 V HN 0.745 nan 8.190 nan 0.000 0.474 501 S N 0.000 115.684 115.700 -0.027 0.000 2.498 501 S HA 0.000 4.470 4.470 0.000 0.000 0.327 501 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 501 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 501 S HN 0.000 nan 8.310 nan 0.000 0.517