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_A 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 KcKKcXGPcR 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 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 0.000 176.878 176.870 0.013 0.000 1.165 1 L CA 0.000 54.847 54.840 0.012 0.000 0.813 1 L CB 0.000 42.068 42.059 0.016 0.000 0.961 2 E N 0.290 120.500 120.200 0.017 0.000 2.908 2 E HA 0.395 4.745 4.350 0.000 0.000 0.291 2 E C 0.483 177.095 176.600 0.020 0.000 1.154 2 E CA 0.344 56.754 56.400 0.017 0.000 0.784 2 E CB 0.665 30.376 29.700 0.019 0.000 1.500 2 E HN 0.649 nan 8.360 nan 0.000 0.382 3 E N 2.023 122.233 120.200 0.017 0.000 1.954 3 E HA -0.071 4.279 4.350 0.000 0.000 0.240 3 E C -0.136 176.479 176.600 0.024 0.000 0.886 3 E CA 1.002 57.414 56.400 0.021 0.000 1.118 3 E CB 0.054 29.763 29.700 0.014 0.000 0.804 3 E HN 0.418 nan 8.360 nan 0.000 0.604 4 K N -0.258 120.154 120.400 0.020 0.000 1.118 4 K HA -0.042 4.278 4.320 0.000 0.000 1.059 4 K C -1.622 174.991 176.600 0.022 0.000 0.565 4 K CA -0.219 56.081 56.287 0.021 0.000 0.768 4 K CB 0.113 32.627 32.500 0.022 0.000 3.533 4 K HN 0.064 nan 8.250 nan 0.000 0.100 5 K N 2.355 122.767 120.400 0.020 0.000 2.404 5 K HA -0.018 4.302 4.320 0.000 0.000 0.271 5 K C 0.180 176.797 176.600 0.028 0.000 1.130 5 K CA 0.442 56.741 56.287 0.021 0.000 1.181 5 K CB 0.033 32.546 32.500 0.022 0.000 0.840 5 K HN 0.244 nan 8.250 nan 0.000 0.483 6 V N 3.046 122.975 119.914 0.025 0.000 2.769 6 V HA 0.457 4.577 4.120 0.000 0.000 0.312 6 V C 0.467 176.577 176.094 0.025 0.000 1.058 6 V CA -0.945 61.374 62.300 0.031 0.000 0.952 6 V CB 1.769 33.609 31.823 0.029 0.000 1.019 6 V HN 1.031 nan 8.190 nan 0.000 0.445 7 c N 1.777 120.400 118.600 0.038 0.000 3.241 7 c HA 0.571 5.141 4.570 0.000 0.000 0.312 7 c C 0.978 175.080 174.090 0.020 0.000 1.350 7 c CA -0.607 55.732 56.329 0.015 0.000 1.415 7 c CB 1.755 44.276 42.510 0.018 0.000 1.770 7 c HN 0.779 nan 8.230 nan 0.000 0.466 8 Q N 1.645 121.427 119.800 -0.030 0.000 1.891 8 Q HA 0.365 4.705 4.340 0.000 0.000 0.214 8 Q C 1.160 177.172 176.000 0.021 0.000 0.995 8 Q CA 2.311 58.102 55.803 -0.021 0.000 0.866 8 Q CB -0.975 27.727 28.738 -0.061 0.000 0.931 8 Q HN 1.877 nan 8.270 nan 0.000 0.422 9 G N -0.655 108.138 108.800 -0.012 0.000 2.371 9 G HA2 0.079 4.039 3.960 0.000 0.000 0.663 9 G HA3 0.079 4.039 3.960 0.000 0.000 0.663 9 G C -0.726 174.201 174.900 0.045 0.000 1.311 9 G CA -0.294 44.884 45.100 0.129 0.000 0.985 9 G HN 0.598 nan 8.290 nan 0.000 0.566 10 T N -3.228 111.394 114.554 0.114 0.000 2.865 10 T HA 0.814 5.164 4.350 0.000 0.000 0.294 10 T C -0.051 174.701 174.700 0.085 0.000 1.119 10 T CA 0.220 62.369 62.100 0.081 0.000 1.007 10 T CB 1.969 70.896 68.868 0.098 0.000 1.225 10 T HN 1.484 nan 8.240 nan 0.000 0.515 11 S N 0.832 116.607 115.700 0.124 0.000 2.694 11 S HA 0.271 4.741 4.470 0.000 0.000 0.232 11 S C 0.344 175.062 174.600 0.197 0.000 1.017 11 S CA -0.715 57.593 58.200 0.181 0.000 1.139 11 S CB -0.241 63.062 63.200 0.172 0.000 1.247 11 S HN 0.700 nan 8.310 nan 0.000 0.452 12 N N 1.975 120.792 118.700 0.195 0.000 2.336 12 N HA 0.124 4.864 4.740 0.000 0.000 0.189 12 N C 0.734 176.377 175.510 0.222 0.000 1.113 12 N CA 0.106 53.271 53.050 0.191 0.000 0.858 12 N CB 0.177 38.781 38.487 0.196 0.000 0.970 12 N HN 0.468 nan 8.380 nan 0.000 0.471 13 K N 0.077 120.639 120.400 0.270 0.000 1.770 13 K HA -0.247 4.073 4.320 0.000 0.000 0.116 13 K C 0.722 177.456 176.600 0.223 0.000 1.151 13 K CA 1.581 58.047 56.287 0.298 0.000 0.383 13 K CB -1.102 31.591 32.500 0.322 0.000 0.607 13 K HN 0.034 nan 8.250 nan 0.000 0.907 14 L N 1.561 122.914 121.223 0.217 0.000 2.629 14 L HA 0.085 4.425 4.340 0.000 0.000 0.230 14 L C 0.492 177.546 176.870 0.307 0.000 1.151 14 L CA -0.093 54.873 54.840 0.210 0.000 0.924 14 L CB 0.110 42.267 42.059 0.165 0.000 1.137 14 L HN 0.363 nan 8.230 nan 0.000 0.457 15 T N 0.315 115.014 114.554 0.241 0.000 2.913 15 T HA 0.109 4.459 4.350 0.000 0.000 0.297 15 T C -0.015 174.774 174.700 0.148 0.000 1.029 15 T CA 0.052 62.248 62.100 0.161 0.000 1.104 15 T CB 1.521 70.455 68.868 0.111 0.000 0.964 15 T HN 0.166 nan 8.240 nan 0.000 0.532 16 Q N 1.821 121.552 119.800 -0.114 0.000 2.274 16 Q HA 0.463 4.803 4.340 0.000 0.000 0.260 16 Q C -1.038 174.912 176.000 -0.083 0.000 0.974 16 Q CA -0.708 54.876 55.803 -0.366 0.000 0.876 16 Q CB 0.767 29.029 28.738 -0.792 0.000 1.297 16 Q HN 0.569 nan 8.270 nan 0.000 0.446 17 L N 4.528 125.843 121.223 0.152 0.000 2.475 17 L HA 0.461 4.801 4.340 0.000 0.000 0.253 17 L C 0.698 177.611 176.870 0.072 0.000 1.137 17 L CA -0.169 54.756 54.840 0.142 0.000 1.058 17 L CB -0.317 41.864 42.059 0.203 0.000 1.382 17 L HN 1.024 nan 8.230 nan 0.000 0.416 18 G N 1.729 110.512 108.800 -0.028 0.000 2.525 18 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 18 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 18 G C 0.129 174.967 174.900 -0.105 0.000 1.238 18 G CA -0.196 44.873 45.100 -0.052 0.000 0.926 18 G HN 0.621 nan 8.290 nan 0.000 0.574 19 T N -1.294 113.216 114.554 -0.073 0.000 2.734 19 T HA 0.463 4.813 4.350 0.000 0.000 0.314 19 T C 1.421 176.118 174.700 -0.004 0.000 1.057 19 T CA 0.870 62.899 62.100 -0.119 0.000 1.047 19 T CB 0.421 69.272 68.868 -0.028 0.000 0.991 19 T HN 0.584 nan 8.240 nan 0.000 0.540 20 F N 0.123 120.071 119.950 -0.004 0.000 2.069 20 F HA -0.050 4.477 4.527 0.000 0.000 0.298 20 F C 2.911 178.757 175.800 0.076 0.000 1.113 20 F CA 1.591 59.591 58.000 0.001 0.000 1.214 20 F CB -0.211 38.752 39.000 -0.062 0.000 0.978 20 F HN 0.802 nan 8.300 nan 0.000 0.474 21 E N 0.639 121.030 120.200 0.319 0.000 2.058 21 E HA -0.252 4.098 4.350 0.000 0.000 0.194 21 E C 1.771 178.566 176.600 0.326 0.000 0.997 21 E CA 1.754 58.368 56.400 0.357 0.000 0.801 21 E CB -0.097 29.797 29.700 0.324 0.000 0.746 21 E HN 0.262 nan 8.360 nan 0.000 0.450 22 D N -0.406 120.125 120.400 0.219 0.000 2.103 22 D HA -0.223 4.417 4.640 0.000 0.000 0.190 22 D C 1.884 178.295 176.300 0.184 0.000 0.997 22 D CA 1.708 55.803 54.000 0.160 0.000 0.833 22 D CB -0.730 40.128 40.800 0.097 0.000 0.961 22 D HN 0.340 nan 8.370 nan 0.000 0.447 23 H N -0.496 118.643 119.070 0.116 0.000 2.357 23 H HA -0.204 4.353 4.556 0.000 0.000 0.296 23 H C 1.923 177.341 175.328 0.150 0.000 1.108 23 H CA 1.880 58.001 56.048 0.122 0.000 1.273 23 H CB -0.547 29.310 29.762 0.158 0.000 1.367 23 H HN 0.148 nan 8.280 nan 0.000 0.498 24 F N 0.216 120.217 119.950 0.086 0.000 2.186 24 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 24 F C 1.969 177.803 175.800 0.056 0.000 1.090 24 F CA 1.132 59.161 58.000 0.048 0.000 1.307 24 F CB -0.289 38.745 39.000 0.057 0.000 1.019 24 F HN 0.161 nan 8.300 nan 0.000 0.489 25 L N -0.897 120.344 121.223 0.030 0.000 2.141 25 L HA -0.180 4.160 4.340 0.000 0.000 0.209 25 L C 2.694 179.433 176.870 -0.219 0.000 1.094 25 L CA 1.288 56.073 54.840 -0.093 0.000 0.763 25 L CB -0.951 41.141 42.059 0.055 0.000 0.908 25 L HN 0.193 nan 8.230 nan 0.000 0.437 26 S N 0.200 115.789 115.700 -0.185 0.000 2.368 26 S HA -0.155 4.315 4.470 0.000 0.000 0.224 26 S C 1.887 176.314 174.600 -0.289 0.000 1.029 26 S CA 1.096 59.168 58.200 -0.213 0.000 0.988 26 S CB -0.123 62.977 63.200 -0.166 0.000 0.838 26 S HN 0.298 nan 8.310 nan 0.000 0.462 27 L N 2.066 123.100 121.223 -0.315 0.000 1.976 27 L HA -0.023 4.317 4.340 0.000 0.000 0.209 27 L C 2.497 179.217 176.870 -0.252 0.000 1.071 27 L CA 2.426 57.152 54.840 -0.191 0.000 0.746 27 L CB -1.194 40.797 42.059 -0.113 0.000 0.890 27 L HN 0.430 nan 8.230 nan 0.000 0.432 28 Q N -0.679 118.778 119.800 -0.572 0.000 2.181 28 Q HA -0.283 4.057 4.340 0.000 0.000 0.205 28 Q C 2.438 178.016 176.000 -0.703 0.000 0.980 28 Q CA 1.872 57.071 55.803 -1.007 0.000 0.862 28 Q CB -0.151 27.989 28.738 -0.996 0.000 0.905 28 Q HN 0.532 nan 8.270 nan 0.000 0.429 29 R N -0.830 119.392 120.500 -0.463 0.000 2.119 29 R HA 0.002 4.343 4.340 0.000 0.000 0.222 29 R C 1.945 178.022 176.300 -0.372 0.000 1.088 29 R CA 0.895 56.784 56.100 -0.352 0.000 0.984 29 R CB 0.129 30.270 30.300 -0.265 0.000 0.884 29 R HN 0.310 nan 8.270 nan 0.000 0.447 30 M N -0.595 118.719 119.600 -0.477 0.000 2.562 30 M HA 0.004 4.484 4.480 0.000 0.000 0.257 30 M C 0.286 176.028 176.300 -0.930 0.000 1.099 30 M CA 1.272 56.140 55.300 -0.720 0.000 1.099 30 M CB 0.260 32.302 32.600 -0.931 0.000 1.427 30 M HN 0.120 nan 8.290 nan 0.000 0.489 31 F N -2.002 117.866 119.950 -0.137 0.000 2.899 31 F HA 0.188 4.715 4.527 -0.000 0.000 0.337 31 F C 1.512 177.296 175.800 -0.026 0.000 1.129 31 F CA -0.501 57.484 58.000 -0.025 0.000 1.128 31 F CB -0.225 38.852 39.000 0.130 0.000 1.154 31 F HN 0.050 nan 8.300 nan 0.000 0.531 32 N N 1.872 120.499 118.700 -0.121 0.000 2.090 32 N HA -0.233 4.507 4.740 0.000 0.000 0.196 32 N C 0.348 175.894 175.510 0.059 0.000 1.017 32 N CA 1.737 54.695 53.050 -0.153 0.000 0.890 32 N CB -0.298 38.068 38.487 -0.202 0.000 1.080 32 N HN 0.183 nan 8.380 nan 0.000 0.576 33 N N 0.007 118.724 118.700 0.030 0.000 3.170 33 N HA 0.098 4.838 4.740 0.000 0.000 0.305 33 N C -0.989 174.559 175.510 0.063 0.000 1.499 33 N CA -0.152 52.930 53.050 0.053 0.000 1.110 33 N CB 0.195 38.694 38.487 0.020 0.000 1.390 33 N HN 0.180 nan 8.380 nan 0.000 0.508 34 c N 0.316 118.983 118.600 0.111 0.000 2.329 34 c HA 0.323 4.893 4.570 0.000 0.000 0.329 34 c C 1.493 175.634 174.090 0.086 0.000 1.275 34 c CA -0.305 56.090 56.329 0.110 0.000 1.726 34 c CB 0.547 43.174 42.510 0.194 0.000 2.291 34 c HN 0.571 nan 8.230 nan 0.000 0.514 35 E N 2.074 122.308 120.200 0.057 0.000 2.290 35 E HA 0.169 4.520 4.350 0.000 0.000 0.199 35 E C -0.400 176.216 176.600 0.026 0.000 0.912 35 E CA 0.507 56.928 56.400 0.034 0.000 0.924 35 E CB 0.788 30.504 29.700 0.025 0.000 0.901 35 E HN 0.530 nan 8.360 nan 0.000 0.487 36 V N 1.929 121.865 119.914 0.036 0.000 2.540 36 V HA 0.266 4.386 4.120 0.000 0.000 0.302 36 V C -0.536 175.588 176.094 0.049 0.000 1.035 36 V CA -0.819 61.498 62.300 0.028 0.000 0.873 36 V CB 2.138 33.973 31.823 0.020 0.000 0.992 36 V HN -0.132 nan 8.190 nan 0.000 0.428 37 V N 6.140 126.078 119.914 0.039 0.000 2.334 37 V HA 0.307 4.428 4.120 0.000 0.000 0.281 37 V C 0.917 177.031 176.094 0.034 0.000 1.016 37 V CA -0.209 62.132 62.300 0.069 0.000 0.832 37 V CB 1.332 33.188 31.823 0.056 0.000 0.999 37 V HN 0.769 nan 8.190 nan 0.000 0.439 38 L N 3.358 124.602 121.223 0.036 0.000 2.141 38 L HA 0.075 4.415 4.340 0.000 0.000 0.209 38 L C 1.875 178.751 176.870 0.009 0.000 1.094 38 L CA 1.651 56.499 54.840 0.014 0.000 0.763 38 L CB -0.255 41.811 42.059 0.011 0.000 0.908 38 L HN 0.806 nan 8.230 nan 0.000 0.437 39 G N -0.818 107.993 108.800 0.018 0.000 3.182 39 G HA2 0.172 4.132 3.960 0.000 0.000 0.167 39 G HA3 0.172 4.132 3.960 0.000 0.000 0.167 39 G C -0.157 174.691 174.900 -0.087 0.000 1.537 39 G CA -0.497 44.596 45.100 -0.013 0.000 1.046 39 G HN 0.073 nan 8.290 nan 0.000 0.580 40 N N -0.561 118.034 118.700 -0.175 0.000 2.459 40 N HA 0.455 5.195 4.740 0.000 0.000 0.288 40 N C -1.466 173.930 175.510 -0.190 0.000 1.186 40 N CA -0.494 52.320 53.050 -0.394 0.000 0.917 40 N CB 2.435 40.294 38.487 -1.047 0.000 1.219 40 N HN 0.252 nan 8.380 nan 0.000 0.525 41 L N 0.723 121.798 121.223 -0.246 0.000 2.298 41 L HA 0.374 4.715 4.340 0.000 0.000 0.284 41 L C -0.635 176.131 176.870 -0.173 0.000 1.013 41 L CA -0.154 54.517 54.840 -0.282 0.000 0.824 41 L CB 0.533 42.374 42.059 -0.363 0.000 1.221 41 L HN 0.455 nan 8.230 nan 0.000 0.418 42 E N 6.396 126.554 120.200 -0.070 0.000 2.186 42 E HA 0.407 4.757 4.350 0.000 0.000 0.255 42 E C -1.047 175.566 176.600 0.023 0.000 0.881 42 E CA -0.197 56.212 56.400 0.014 0.000 0.752 42 E CB 1.605 31.375 29.700 0.115 0.000 1.176 42 E HN 0.548 nan 8.360 nan 0.000 0.421 43 I N 3.342 123.891 120.570 -0.035 0.000 2.330 43 I HA 0.229 4.399 4.170 0.000 0.000 0.286 43 I C -0.097 176.022 176.117 0.005 0.000 1.025 43 I CA -0.275 61.022 61.300 -0.005 0.000 1.197 43 I CB 1.092 39.054 38.000 -0.064 0.000 1.358 43 I HN 0.389 nan 8.210 nan 0.000 0.467 44 T N 0.625 115.252 114.554 0.122 0.000 2.909 44 T HA 0.485 4.835 4.350 0.000 0.000 0.299 44 T C 0.006 174.852 174.700 0.243 0.000 1.073 44 T CA -0.552 61.569 62.100 0.036 0.000 0.999 44 T CB 1.036 69.907 68.868 0.005 0.000 1.098 44 T HN 0.587 nan 8.240 nan 0.000 0.477 45 Y N -1.088 119.255 120.300 0.072 0.000 4.604 45 Y HA -0.225 4.325 4.550 -0.000 0.000 0.230 45 Y C 0.659 176.490 175.900 -0.116 0.000 1.066 45 Y CA 0.223 58.309 58.100 -0.024 0.000 1.990 45 Y CB -2.432 36.011 38.460 -0.027 0.000 1.619 45 Y HN 0.634 nan 8.280 nan 0.000 0.649 46 V N 2.392 122.337 119.914 0.052 0.000 2.585 46 V HA 0.004 4.124 4.120 0.000 0.000 0.296 46 V C 0.702 176.655 176.094 -0.235 0.000 1.035 46 V CA -0.287 61.983 62.300 -0.050 0.000 1.084 46 V CB 1.061 32.935 31.823 0.086 0.000 0.953 46 V HN 0.129 nan 8.190 nan 0.000 0.483 47 Q N 3.549 123.087 119.800 -0.436 0.000 2.171 47 Q HA 0.445 4.786 4.340 0.000 0.000 0.217 47 Q C 0.150 176.120 176.000 -0.050 0.000 0.995 47 Q CA -0.811 54.797 55.803 -0.326 0.000 0.979 47 Q CB 0.560 29.045 28.738 -0.422 0.000 1.152 47 Q HN 0.485 nan 8.270 nan 0.000 0.525 48 R N 2.040 122.536 120.500 -0.006 0.000 2.570 48 R HA 0.004 4.345 4.340 0.000 0.000 0.277 48 R C 0.074 176.430 176.300 0.093 0.000 1.039 48 R CA 0.291 56.416 56.100 0.041 0.000 1.065 48 R CB -0.123 30.190 30.300 0.021 0.000 0.964 48 R HN 0.645 nan 8.270 nan 0.000 0.428 49 N N 0.681 119.409 118.700 0.048 0.000 2.925 49 N HA -0.238 4.502 4.740 0.000 0.000 0.244 49 N C -1.106 174.347 175.510 -0.094 0.000 1.000 49 N CA 0.962 54.001 53.050 -0.019 0.000 0.895 49 N CB -1.511 36.940 38.487 -0.060 0.000 1.119 49 N HN 0.494 nan 8.380 nan 0.000 0.569 50 Y N 1.351 121.546 120.300 -0.175 0.000 2.320 50 Y HA 0.309 4.860 4.550 0.001 0.000 0.334 50 Y C 0.744 176.568 175.900 -0.127 0.000 1.055 50 Y CA -0.742 57.165 58.100 -0.322 0.000 1.143 50 Y CB 0.922 39.001 38.460 -0.635 0.000 1.193 50 Y HN -0.068 nan 8.280 nan 0.000 0.477 51 D N 3.430 123.866 120.400 0.059 0.000 2.312 51 D HA 0.205 4.846 4.640 0.000 0.000 0.252 51 D C -0.147 176.324 176.300 0.284 0.000 1.150 51 D CA 0.191 54.280 54.000 0.148 0.000 0.870 51 D CB 0.661 41.538 40.800 0.129 0.000 1.153 51 D HN 0.571 nan 8.370 nan 0.000 0.457 52 L N 3.049 124.322 121.223 0.084 0.000 2.965 52 L HA 0.143 4.483 4.340 0.000 0.000 0.254 52 L C 1.676 178.331 176.870 -0.358 0.000 1.220 52 L CA -0.166 54.549 54.840 -0.208 0.000 1.023 52 L CB 0.175 42.127 42.059 -0.177 0.000 1.355 52 L HN 0.365 nan 8.230 nan 0.000 0.545 53 S N 0.988 116.632 115.700 -0.093 0.000 2.419 53 S HA -0.208 4.262 4.470 0.000 0.000 0.235 53 S C 1.727 176.300 174.600 -0.046 0.000 1.019 53 S CA 1.477 59.647 58.200 -0.049 0.000 0.982 53 S CB -0.294 62.931 63.200 0.042 0.000 0.789 53 S HN 0.653 nan 8.310 nan 0.000 0.490 54 F N 0.946 120.933 119.950 0.063 0.000 2.494 54 F HA 0.152 4.679 4.527 -0.000 0.000 0.298 54 F C 1.338 177.156 175.800 0.030 0.000 1.106 54 F CA 0.383 58.410 58.000 0.046 0.000 1.452 54 F CB -0.792 38.239 39.000 0.052 0.000 1.085 54 F HN 0.076 nan 8.300 nan 0.000 0.569 55 L N 0.310 121.257 121.223 -0.460 0.000 2.478 55 L HA -0.001 4.339 4.340 0.000 0.000 0.223 55 L C 2.142 178.932 176.870 -0.133 0.000 1.140 55 L CA 0.630 55.284 54.840 -0.311 0.000 0.842 55 L CB -0.517 41.277 42.059 -0.442 0.000 0.953 55 L HN 0.140 nan 8.230 nan 0.000 0.452 56 K N -0.298 120.048 120.400 -0.089 0.000 2.360 56 K HA -0.117 4.203 4.320 0.000 0.000 0.201 56 K C 1.906 178.490 176.600 -0.025 0.000 1.046 56 K CA 1.638 57.891 56.287 -0.055 0.000 0.945 56 K CB -0.115 32.365 32.500 -0.034 0.000 0.750 56 K HN 0.425 nan 8.250 nan 0.000 0.464 57 T N -0.994 113.566 114.554 0.009 0.000 3.067 57 T HA 0.082 4.432 4.350 0.000 0.000 0.261 57 T C 0.867 175.571 174.700 0.008 0.000 1.110 57 T CA -0.152 61.961 62.100 0.022 0.000 1.113 57 T CB -0.037 68.865 68.868 0.057 0.000 0.917 57 T HN -0.119 nan 8.240 nan 0.000 0.499 58 I N 2.725 123.287 120.570 -0.013 0.000 2.664 58 I HA 0.113 4.283 4.170 0.000 0.000 0.284 58 I C 1.116 177.206 176.117 -0.045 0.000 1.154 58 I CA 0.517 61.797 61.300 -0.033 0.000 1.402 58 I CB 0.503 38.450 38.000 -0.088 0.000 1.395 58 I HN 0.392 nan 8.210 nan 0.000 0.545 59 Q N 4.167 123.951 119.800 -0.028 0.000 2.423 59 Q HA 0.195 4.535 4.340 0.000 0.000 0.231 59 Q C -0.191 175.790 176.000 -0.031 0.000 0.894 59 Q CA 0.461 56.246 55.803 -0.030 0.000 0.938 59 Q CB 0.820 29.549 28.738 -0.014 0.000 1.079 59 Q HN 0.639 nan 8.270 nan 0.000 0.552 60 E N -0.117 120.069 120.200 -0.024 0.000 2.340 60 E HA 0.495 4.845 4.350 0.000 0.000 0.273 60 E C -1.632 174.953 176.600 -0.025 0.000 0.891 60 E CA -0.595 55.793 56.400 -0.021 0.000 0.757 60 E CB 3.201 32.896 29.700 -0.008 0.000 1.231 60 E HN -0.203 nan 8.360 nan 0.000 0.439 61 V N 2.049 121.947 119.914 -0.026 0.000 2.482 61 V HA 0.265 4.386 4.120 0.000 0.000 0.295 61 V C 0.528 176.616 176.094 -0.011 0.000 1.026 61 V CA -0.106 62.175 62.300 -0.033 0.000 0.856 61 V CB 1.355 33.141 31.823 -0.060 0.000 1.001 61 V HN 0.948 nan 8.190 nan 0.000 0.424 62 A N 4.125 126.941 122.820 -0.007 0.000 1.897 62 A HA 0.203 4.523 4.320 0.000 0.000 0.215 62 A C 1.709 179.311 177.584 0.029 0.000 1.181 62 A CA 1.643 53.685 52.037 0.008 0.000 0.620 62 A CB -0.474 18.526 19.000 0.000 0.000 0.821 62 A HN 0.931 nan 8.150 nan 0.000 0.443 63 G N -1.184 107.615 108.800 -0.001 0.000 3.311 63 G HA2 0.399 4.359 3.960 0.000 0.000 0.169 63 G HA3 0.399 4.359 3.960 0.000 0.000 0.169 63 G C 0.250 175.205 174.900 0.093 0.000 1.852 63 G CA 0.399 45.515 45.100 0.026 0.000 1.010 63 G HN 0.674 nan 8.290 nan 0.000 0.530 64 Y N -2.134 118.218 120.300 0.087 0.000 2.621 64 Y HA 0.758 5.308 4.550 0.000 0.000 0.334 64 Y C -0.798 175.101 175.900 -0.002 0.000 1.074 64 Y CA -1.946 56.188 58.100 0.057 0.000 1.149 64 Y CB 1.471 40.003 38.460 0.120 0.000 1.302 64 Y HN 0.228 nan 8.280 nan 0.000 0.501 65 V N 3.077 123.139 119.914 0.246 0.000 2.407 65 V HA 0.363 4.483 4.120 0.000 0.000 0.291 65 V C -1.197 174.927 176.094 0.049 0.000 1.018 65 V CA -0.554 61.788 62.300 0.071 0.000 0.842 65 V CB 1.204 33.016 31.823 -0.019 0.000 0.996 65 V HN 0.715 nan 8.190 nan 0.000 0.426 66 L N 7.445 128.678 121.223 0.016 0.000 2.294 66 L HA 0.659 4.999 4.340 0.000 0.000 0.283 66 L C -0.660 176.099 176.870 -0.184 0.000 1.015 66 L CA 0.193 54.926 54.840 -0.178 0.000 0.831 66 L CB 1.056 42.986 42.059 -0.215 0.000 1.217 66 L HN 0.553 nan 8.230 nan 0.000 0.420 67 I N 5.813 126.241 120.570 -0.238 0.000 2.390 67 I HA 0.751 4.921 4.170 0.000 0.000 0.283 67 I C -0.243 175.739 176.117 -0.226 0.000 1.016 67 I CA -0.361 60.823 61.300 -0.193 0.000 1.151 67 I CB 1.285 39.188 38.000 -0.163 0.000 1.293 67 I HN 0.789 nan 8.210 nan 0.000 0.458 68 A N 5.376 128.063 122.820 -0.221 0.000 2.594 68 A HA 0.754 5.074 4.320 0.000 0.000 0.295 68 A C -0.007 177.372 177.584 -0.341 0.000 1.071 68 A CA -0.550 51.334 52.037 -0.254 0.000 0.685 68 A CB 1.289 20.125 19.000 -0.272 0.000 1.285 68 A HN 0.699 nan 8.150 nan 0.000 0.405 69 L N 0.204 121.256 121.223 -0.285 0.000 3.737 69 L HA -0.217 4.123 4.340 0.000 0.000 0.418 69 L C -0.089 176.624 176.870 -0.262 0.000 1.216 69 L CA 0.273 54.918 54.840 -0.326 0.000 0.915 69 L CB -1.650 40.009 42.059 -0.668 0.000 1.834 69 L HN 0.705 nan 8.230 nan 0.000 0.943 70 N N -0.039 118.568 118.700 -0.155 0.000 2.430 70 N HA 0.407 5.147 4.740 0.000 0.000 0.292 70 N C 1.119 176.594 175.510 -0.059 0.000 1.051 70 N CA 0.412 53.401 53.050 -0.102 0.000 0.917 70 N CB 1.643 40.090 38.487 -0.066 0.000 1.164 70 N HN 0.251 nan 8.380 nan 0.000 0.484 71 T N -2.718 111.785 114.554 -0.085 0.000 3.054 71 T HA 0.074 4.424 4.350 0.000 0.000 0.255 71 T C 0.937 175.623 174.700 -0.024 0.000 1.035 71 T CA -0.210 61.864 62.100 -0.044 0.000 0.941 71 T CB 0.017 68.836 68.868 -0.081 0.000 1.026 71 T HN 0.213 nan 8.240 nan 0.000 0.533 72 V N 2.308 122.203 119.914 -0.031 0.000 2.788 72 V HA 0.085 4.205 4.120 0.000 0.000 0.307 72 V C 1.661 177.765 176.094 0.016 0.000 1.069 72 V CA 0.353 62.653 62.300 -0.000 0.000 1.173 72 V CB 1.146 32.977 31.823 0.013 0.000 0.925 72 V HN 0.606 nan 8.190 nan 0.000 0.492 73 E N 4.559 124.773 120.200 0.023 0.000 2.106 73 E HA -0.071 4.279 4.350 0.000 0.000 0.192 73 E C 1.130 177.748 176.600 0.030 0.000 0.984 73 E CA 0.725 57.142 56.400 0.028 0.000 0.806 73 E CB 0.232 29.947 29.700 0.026 0.000 0.750 73 E HN 0.657 nan 8.360 nan 0.000 0.458 74 R N 0.100 120.614 120.500 0.022 0.000 2.621 74 R HA 0.390 4.730 4.340 0.000 0.000 0.284 74 R C -1.492 174.807 176.300 -0.000 0.000 0.998 74 R CA -0.509 55.602 56.100 0.018 0.000 0.895 74 R CB 1.233 31.542 30.300 0.014 0.000 1.195 74 R HN 0.008 nan 8.270 nan 0.000 0.450 75 I N 6.250 126.815 120.570 -0.008 0.000 2.502 75 I HA 0.289 4.459 4.170 0.000 0.000 0.276 75 I C -1.778 174.301 176.117 -0.063 0.000 1.057 75 I CA -2.054 59.219 61.300 -0.046 0.000 1.163 75 I CB 2.029 40.005 38.000 -0.040 0.000 1.288 75 I HN 0.401 nan 8.210 nan 0.000 0.479 76 P HA 0.011 nan 4.420 nan 0.000 0.246 76 P C 0.147 177.376 177.300 -0.117 0.000 1.675 76 P CA 0.154 63.202 63.100 -0.088 0.000 0.908 76 P CB -0.180 31.473 31.700 -0.079 0.000 1.890 77 L N 0.904 122.049 121.223 -0.129 0.000 2.511 77 L HA 0.081 4.421 4.340 0.000 0.000 0.239 77 L C 1.541 178.314 176.870 -0.161 0.000 1.400 77 L CA 0.056 54.805 54.840 -0.151 0.000 1.226 77 L CB -0.673 41.290 42.059 -0.161 0.000 1.475 77 L HN 0.087 nan 8.230 nan 0.000 0.428 78 E N 0.018 120.140 120.200 -0.129 0.000 2.418 78 E HA -0.084 4.267 4.350 0.000 0.000 0.197 78 E C 0.773 177.299 176.600 -0.124 0.000 1.026 78 E CA 0.515 56.840 56.400 -0.124 0.000 0.862 78 E CB 0.195 29.847 29.700 -0.080 0.000 0.799 78 E HN 0.599 nan 8.360 nan 0.000 0.518 79 N N 0.496 119.129 118.700 -0.111 0.000 2.159 79 N HA 0.047 4.787 4.740 0.000 0.000 0.217 79 N C -0.196 175.257 175.510 -0.095 0.000 1.223 79 N CA -0.161 52.835 53.050 -0.091 0.000 0.896 79 N CB 0.799 39.251 38.487 -0.058 0.000 1.064 79 N HN 0.072 nan 8.380 nan 0.000 0.518 80 L N 2.455 123.605 121.223 -0.123 0.000 2.530 80 L HA 0.035 4.376 4.340 0.000 0.000 0.273 80 L C 1.137 177.940 176.870 -0.111 0.000 1.141 80 L CA 0.660 55.433 54.840 -0.112 0.000 0.905 80 L CB 0.405 42.384 42.059 -0.133 0.000 1.202 80 L HN 0.053 nan 8.230 nan 0.000 0.473 81 Q N 5.190 124.948 119.800 -0.070 0.000 2.373 81 Q HA 0.315 4.655 4.340 0.000 0.000 0.210 81 Q C 0.127 176.112 176.000 -0.025 0.000 0.913 81 Q CA 0.398 56.170 55.803 -0.051 0.000 0.911 81 Q CB 0.917 29.636 28.738 -0.031 0.000 1.040 81 Q HN 0.730 nan 8.270 nan 0.000 0.521 82 I N -0.099 120.460 120.570 -0.019 0.000 2.656 82 I HA 0.393 4.563 4.170 0.000 0.000 0.292 82 I C -1.762 174.358 176.117 0.004 0.000 1.144 82 I CA -1.149 60.152 61.300 0.002 0.000 1.038 82 I CB 2.030 40.034 38.000 0.007 0.000 1.244 82 I HN -0.055 nan 8.210 nan 0.000 0.420 83 I N 7.738 128.322 120.570 0.023 0.000 2.437 83 I HA 0.387 4.557 4.170 0.000 0.000 0.279 83 I C 0.898 177.039 176.117 0.040 0.000 1.028 83 I CA -0.520 60.797 61.300 0.027 0.000 1.142 83 I CB 1.451 39.475 38.000 0.040 0.000 1.266 83 I HN 0.686 nan 8.210 nan 0.000 0.461 84 R N 3.656 124.183 120.500 0.046 0.000 2.073 84 R HA -0.009 4.331 4.340 0.000 0.000 0.234 84 R C 1.351 177.724 176.300 0.123 0.000 1.134 84 R CA 1.059 57.203 56.100 0.073 0.000 0.952 84 R CB -0.139 30.200 30.300 0.064 0.000 0.850 84 R HN 0.917 nan 8.270 nan 0.000 0.433 85 G N 0.892 109.775 108.800 0.138 0.000 2.204 85 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 85 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 85 G C 0.161 175.261 174.900 0.333 0.000 1.062 85 G CA 0.251 45.490 45.100 0.231 0.000 0.798 85 G HN 0.244 nan 8.290 nan 0.000 0.496 86 N N -0.247 118.572 118.700 0.198 0.000 2.104 86 N HA -0.047 4.693 4.740 0.000 0.000 0.190 86 N C 1.278 176.848 175.510 0.100 0.000 1.024 86 N CA 1.513 54.637 53.050 0.123 0.000 0.853 86 N CB -0.103 38.423 38.487 0.065 0.000 1.008 86 N HN 0.643 nan 8.380 nan 0.000 0.424 87 M N -0.164 119.553 119.600 0.195 0.000 2.395 87 M HA 0.321 4.801 4.480 0.000 0.000 0.307 87 M C -0.719 175.903 176.300 0.537 0.000 1.091 87 M CA -0.478 54.948 55.300 0.209 0.000 0.919 87 M CB 2.447 35.154 32.600 0.179 0.000 1.662 87 M HN -0.074 nan 8.290 nan 0.000 0.440 88 Y N 0.049 120.455 120.300 0.177 0.000 2.518 88 Y HA 0.430 4.980 4.550 0.000 0.000 0.332 88 Y C -0.775 175.077 175.900 -0.080 0.000 1.276 88 Y CA -1.109 57.054 58.100 0.105 0.000 1.418 88 Y CB 1.212 39.652 38.460 -0.033 0.000 1.527 88 Y HN 0.534 nan 8.280 nan 0.000 0.549 89 Y N 1.081 121.224 120.300 -0.262 0.000 2.350 89 Y HA 0.193 4.743 4.550 0.001 0.000 0.338 89 Y C 0.221 176.027 175.900 -0.156 0.000 0.961 89 Y CA -1.399 56.354 58.100 -0.577 0.000 1.100 89 Y CB 1.077 39.005 38.460 -0.887 0.000 1.179 89 Y HN 0.789 nan 8.280 nan 0.000 0.454 90 E N 4.770 124.475 120.200 -0.825 0.000 2.476 90 E HA -0.441 3.909 4.350 0.000 0.000 0.251 90 E C 0.262 176.720 176.600 -0.238 0.000 1.130 90 E CA 1.343 57.413 56.400 -0.549 0.000 0.736 90 E CB -1.223 28.131 29.700 -0.577 0.000 1.298 90 E HN 1.162 nan 8.360 nan 0.000 0.400 91 N N -2.245 116.367 118.700 -0.146 0.000 2.805 91 N HA -0.293 4.447 4.740 0.000 0.000 0.216 91 N C 0.560 176.092 175.510 0.037 0.000 0.930 91 N CA 1.762 54.782 53.050 -0.050 0.000 1.376 91 N CB -1.334 37.106 38.487 -0.078 0.000 0.939 91 N HN 0.253 nan 8.380 nan 0.000 0.583 92 S N -1.501 114.078 115.700 -0.201 0.000 2.524 92 S HA 0.203 4.673 4.470 0.000 0.000 0.222 92 S C -0.356 173.810 174.600 -0.723 0.000 1.040 92 S CA -0.172 57.765 58.200 -0.438 0.000 0.915 92 S CB 0.465 63.196 63.200 -0.783 0.000 0.831 92 S HN 0.292 nan 8.310 nan 0.000 0.492 93 Y N 0.300 120.507 120.300 -0.155 0.000 2.360 93 Y HA 0.665 5.215 4.550 0.000 0.000 0.337 93 Y C 0.949 176.691 175.900 -0.264 0.000 1.039 93 Y CA -0.800 57.158 58.100 -0.237 0.000 1.109 93 Y CB 1.155 39.557 38.460 -0.097 0.000 1.201 93 Y HN 0.044 nan 8.280 nan 0.000 0.458 94 A N 2.425 125.150 122.820 -0.159 0.000 2.115 94 A HA 0.259 4.579 4.320 0.000 0.000 0.211 94 A C -0.223 177.390 177.584 0.049 0.000 1.169 94 A CA 0.432 52.429 52.037 -0.067 0.000 0.787 94 A CB 0.330 19.214 19.000 -0.193 0.000 0.858 94 A HN 0.560 nan 8.150 nan 0.000 0.474 95 L N -0.538 120.682 121.223 -0.005 0.000 2.491 95 L HA 0.735 5.075 4.340 0.000 0.000 0.267 95 L C -0.829 175.896 176.870 -0.243 0.000 0.971 95 L CA -0.316 54.480 54.840 -0.073 0.000 0.857 95 L CB 1.484 43.526 42.059 -0.029 0.000 1.226 95 L HN 0.143 nan 8.230 nan 0.000 0.408 96 A N 4.830 127.451 122.820 -0.332 0.000 2.335 96 A HA 0.799 5.119 4.320 0.000 0.000 0.304 96 A C -1.397 175.850 177.584 -0.562 0.000 1.118 96 A CA -0.503 51.227 52.037 -0.511 0.000 0.757 96 A CB 1.563 20.285 19.000 -0.463 0.000 1.188 96 A HN 0.460 nan 8.150 nan 0.000 0.460 97 V N 4.675 124.137 119.914 -0.753 0.000 2.304 97 V HA 0.436 4.557 4.120 0.000 0.000 0.278 97 V C -0.538 175.276 176.094 -0.467 0.000 1.018 97 V CA -0.067 61.834 62.300 -0.665 0.000 0.814 97 V CB 0.374 31.554 31.823 -1.071 0.000 1.021 97 V HN 0.749 nan 8.190 nan 0.000 0.440 98 L N 2.354 123.392 121.223 -0.309 0.000 2.381 98 L HA 0.598 4.938 4.340 0.000 0.000 0.268 98 L C 0.675 177.483 176.870 -0.104 0.000 0.997 98 L CA -0.936 53.785 54.840 -0.198 0.000 0.818 98 L CB 2.020 43.971 42.059 -0.179 0.000 1.310 98 L HN 0.518 nan 8.230 nan 0.000 0.416 99 S N 1.637 117.329 115.700 -0.013 0.000 3.378 99 S HA -0.181 4.289 4.470 0.000 0.000 0.365 99 S C 0.092 174.783 174.600 0.152 0.000 0.951 99 S CA 0.314 58.592 58.200 0.131 0.000 1.274 99 S CB -1.460 61.776 63.200 0.061 0.000 0.915 99 S HN 0.715 nan 8.310 nan 0.000 0.513 100 N N 1.924 120.729 118.700 0.174 0.000 3.034 100 N HA 0.463 5.203 4.740 0.000 0.000 0.265 100 N C -0.166 175.521 175.510 0.295 0.000 1.166 100 N CA 0.029 53.158 53.050 0.132 0.000 1.081 100 N CB 0.037 38.547 38.487 0.039 0.000 1.378 100 N HN 0.869 nan 8.380 nan 0.000 0.520 101 Y N -1.449 118.822 120.300 -0.048 0.000 3.045 101 Y HA 0.209 4.759 4.550 -0.000 0.000 0.387 101 Y C -1.073 174.814 175.900 -0.022 0.000 1.306 101 Y CA -1.158 56.923 58.100 -0.032 0.000 1.121 101 Y CB 0.377 38.822 38.460 -0.025 0.000 2.062 101 Y HN 0.017 nan 8.280 nan 0.000 0.416 102 D N 1.661 121.853 120.400 -0.346 0.000 3.300 102 D HA 0.453 5.093 4.640 0.000 0.000 0.214 102 D C -0.037 176.000 176.300 -0.438 0.000 1.227 102 D CA 0.273 54.044 54.000 -0.382 0.000 1.341 102 D CB -0.421 40.306 40.800 -0.121 0.000 0.921 102 D HN 0.896 nan 8.370 nan 0.000 0.175 103 A N 0.213 122.952 122.820 -0.136 0.000 3.016 103 A HA 0.297 4.617 4.320 0.000 0.000 0.303 103 A C 0.078 177.705 177.584 0.073 0.000 1.507 103 A CA -0.450 51.560 52.037 -0.045 0.000 1.196 103 A CB -1.125 17.866 19.000 -0.016 0.000 1.169 103 A HN 0.401 nan 8.150 nan 0.000 0.544 104 N N 0.443 119.280 118.700 0.229 0.000 2.639 104 N HA -0.247 4.493 4.740 0.000 0.000 0.247 104 N C 0.947 176.538 175.510 0.134 0.000 1.113 104 N CA 1.795 54.970 53.050 0.207 0.000 0.740 104 N CB -0.325 38.169 38.487 0.012 0.000 1.032 104 N HN 0.910 nan 8.380 nan 0.000 0.547 105 K N -0.184 120.305 120.400 0.149 0.000 2.218 105 K HA 0.054 4.374 4.320 0.000 0.000 0.222 105 K C 0.762 177.430 176.600 0.113 0.000 1.030 105 K CA 1.172 57.522 56.287 0.104 0.000 0.946 105 K CB 0.197 32.739 32.500 0.070 0.000 1.000 105 K HN 0.241 nan 8.250 nan 0.000 0.461 106 T N -1.592 113.028 114.554 0.110 0.000 2.924 106 T HA 0.767 5.117 4.350 0.000 0.000 0.291 106 T C -0.044 174.737 174.700 0.135 0.000 1.045 106 T CA -0.600 61.559 62.100 0.098 0.000 1.015 106 T CB 2.044 70.948 68.868 0.060 0.000 1.103 106 T HN 0.422 nan 8.240 nan 0.000 0.496 107 G N 0.536 109.404 108.800 0.113 0.000 2.548 107 G HA2 0.495 4.455 3.960 0.000 0.000 0.301 107 G HA3 0.495 4.455 3.960 0.000 0.000 0.301 107 G C -1.507 173.439 174.900 0.078 0.000 1.349 107 G CA -1.018 44.160 45.100 0.130 0.000 0.792 107 G HN 0.975 nan 8.290 nan 0.000 0.481 108 L N 0.554 121.820 121.223 0.073 0.000 2.615 108 L HA 0.378 4.718 4.340 0.000 0.000 0.271 108 L C 1.404 178.314 176.870 0.068 0.000 1.183 108 L CA 0.689 55.565 54.840 0.059 0.000 0.933 108 L CB 0.508 42.601 42.059 0.056 0.000 1.199 108 L HN 0.757 nan 8.230 nan 0.000 0.487 109 K N 3.275 123.712 120.400 0.063 0.000 2.225 109 K HA 0.142 4.462 4.320 0.000 0.000 0.204 109 K C -0.205 176.442 176.600 0.079 0.000 1.047 109 K CA 0.509 56.835 56.287 0.064 0.000 0.970 109 K CB 0.295 32.824 32.500 0.050 0.000 0.939 109 K HN 0.826 nan 8.250 nan 0.000 0.472 110 E N 1.013 121.258 120.200 0.075 0.000 2.222 110 E HA 0.287 4.637 4.350 0.000 0.000 0.267 110 E C -1.255 175.408 176.600 0.104 0.000 0.884 110 E CA -0.732 55.723 56.400 0.091 0.000 0.764 110 E CB 1.919 31.660 29.700 0.067 0.000 1.169 110 E HN -0.003 nan 8.360 nan 0.000 0.413 111 L N 3.986 125.305 121.223 0.161 0.000 2.502 111 L HA 0.274 4.614 4.340 0.000 0.000 0.249 111 L C -2.504 174.478 176.870 0.187 0.000 1.446 111 L CA -1.934 53.005 54.840 0.166 0.000 0.887 111 L CB 1.372 43.588 42.059 0.262 0.000 1.126 111 L HN 0.395 nan 8.230 nan 0.000 0.509 112 P HA 0.012 nan 4.420 nan 0.000 0.235 112 P C -0.016 177.179 177.300 -0.176 0.000 1.720 112 P CA 0.186 63.320 63.100 0.057 0.000 1.003 112 P CB -0.289 31.430 31.700 0.032 0.000 1.968 113 M N 1.775 121.081 119.600 -0.490 0.000 3.709 113 M HA 0.113 4.594 4.480 0.000 0.000 0.202 113 M C 1.752 177.208 176.300 -1.407 0.000 1.360 113 M CA -0.186 54.568 55.300 -0.909 0.000 1.600 113 M CB -0.085 31.906 32.600 -1.016 0.000 1.061 113 M HN 0.083 nan 8.290 nan 0.000 0.575 114 R N -0.597 119.466 120.500 -0.729 0.000 2.357 114 R HA -0.070 4.270 4.340 0.000 0.000 0.202 114 R C -0.060 176.101 176.300 -0.232 0.000 1.047 114 R CA 1.044 56.920 56.100 -0.374 0.000 1.034 114 R CB -0.667 29.604 30.300 -0.049 0.000 0.875 114 R HN 0.561 nan 8.270 nan 0.000 0.473 115 N N 0.113 118.631 118.700 -0.304 0.000 2.160 115 N HA 0.076 4.816 4.740 0.000 0.000 0.226 115 N C -0.857 174.557 175.510 -0.160 0.000 1.256 115 N CA -0.416 52.537 53.050 -0.162 0.000 0.890 115 N CB 0.610 39.023 38.487 -0.123 0.000 1.116 115 N HN -0.026 nan 8.380 nan 0.000 0.517 116 L N 2.100 123.159 121.223 -0.272 0.000 2.448 116 L HA 0.133 4.473 4.340 0.000 0.000 0.278 116 L C 0.918 177.784 176.870 -0.007 0.000 1.201 116 L CA 0.636 55.379 54.840 -0.161 0.000 1.036 116 L CB 0.235 42.132 42.059 -0.270 0.000 1.325 116 L HN 0.061 nan 8.230 nan 0.000 0.441 117 Q N 1.668 121.474 119.800 0.010 0.000 2.376 117 Q HA 0.203 4.543 4.340 0.000 0.000 0.206 117 Q C -0.052 175.990 176.000 0.071 0.000 0.921 117 Q CA 0.559 56.391 55.803 0.048 0.000 0.911 117 Q CB 0.546 29.300 28.738 0.028 0.000 1.032 117 Q HN 0.708 nan 8.270 nan 0.000 0.510 118 E N -0.193 120.048 120.200 0.068 0.000 2.321 118 E HA 0.389 4.739 4.350 0.000 0.000 0.278 118 E C -1.515 175.134 176.600 0.082 0.000 0.902 118 E CA -0.373 56.075 56.400 0.080 0.000 0.758 118 E CB 1.436 31.167 29.700 0.051 0.000 1.213 118 E HN 0.024 nan 8.360 nan 0.000 0.426 119 I N 6.499 127.127 120.570 0.096 0.000 2.495 119 I HA 0.152 4.322 4.170 0.000 0.000 0.277 119 I C 1.027 177.152 176.117 0.014 0.000 1.045 119 I CA -0.294 61.044 61.300 0.063 0.000 1.135 119 I CB 0.950 39.006 38.000 0.093 0.000 1.241 119 I HN 0.640 nan 8.210 nan 0.000 0.469 120 L N 4.717 125.935 121.223 -0.009 0.000 1.990 120 L HA -0.122 4.218 4.340 0.000 0.000 0.213 120 L C 0.690 177.403 176.870 -0.262 0.000 1.072 120 L CA 1.434 56.223 54.840 -0.086 0.000 0.755 120 L CB -0.361 41.687 42.059 -0.018 0.000 0.889 120 L HN 0.601 nan 8.230 nan 0.000 0.432 121 H N -1.646 117.394 119.070 -0.049 0.000 2.895 121 H HA 0.531 5.087 4.556 0.000 0.000 0.373 121 H C -0.070 174.749 175.328 -0.848 0.000 1.174 121 H CA 0.112 55.958 56.048 -0.338 0.000 1.144 121 H CB 1.862 31.680 29.762 0.094 0.000 1.793 121 H HN 0.150 nan 8.280 nan 0.000 0.551 122 G N 0.027 107.808 108.800 -1.698 0.000 2.699 122 G HA2 0.230 4.190 3.960 0.000 0.000 0.686 122 G HA3 0.230 4.190 3.960 0.000 0.000 0.686 122 G C -0.727 173.625 174.900 -0.912 0.000 1.301 122 G CA -0.265 43.904 45.100 -1.551 0.000 0.816 122 G HN 0.763 nan 8.290 nan 0.000 0.595 123 A N -0.683 121.839 122.820 -0.496 0.000 2.298 123 A HA 0.968 5.288 4.320 0.000 0.000 0.302 123 A C 0.080 177.693 177.584 0.048 0.000 1.177 123 A CA -0.010 51.969 52.037 -0.097 0.000 0.912 123 A CB 1.580 20.587 19.000 0.011 0.000 1.331 123 A HN 2.001 nan 8.150 nan 0.000 0.504 124 V N 0.176 120.131 119.914 0.070 0.000 2.709 124 V HA 0.662 4.782 4.120 0.000 0.000 0.308 124 V C -0.210 175.777 176.094 -0.178 0.000 1.062 124 V CA -0.584 61.650 62.300 -0.110 0.000 0.901 124 V CB 1.671 33.249 31.823 -0.409 0.000 1.003 124 V HN 0.925 nan 8.190 nan 0.000 0.425 125 R N 3.309 123.548 120.500 -0.436 0.000 2.621 125 R HA 0.657 4.997 4.340 0.000 0.000 0.284 125 R C -2.309 173.682 176.300 -0.515 0.000 0.998 125 R CA -0.457 55.328 56.100 -0.524 0.000 0.895 125 R CB 1.755 31.382 30.300 -1.122 0.000 1.195 125 R HN 0.522 nan 8.270 nan 0.000 0.450 126 F N 1.381 121.038 119.950 -0.488 0.000 2.529 126 F HA 0.529 5.056 4.527 -0.000 0.000 0.320 126 F C -0.548 174.977 175.800 -0.458 0.000 1.118 126 F CA -0.258 57.438 58.000 -0.506 0.000 0.915 126 F CB 2.702 41.212 39.000 -0.817 0.000 1.161 126 F HN 0.411 nan 8.300 nan 0.000 0.445 127 S N 1.667 117.237 115.700 -0.218 0.000 2.543 127 S HA 0.340 4.810 4.470 0.000 0.000 0.271 127 S C -0.891 173.645 174.600 -0.107 0.000 1.148 127 S CA -1.495 56.609 58.200 -0.160 0.000 0.914 127 S CB 1.595 64.711 63.200 -0.139 0.000 1.096 127 S HN 0.698 nan 8.310 nan 0.000 0.471 128 N N 1.566 120.211 118.700 -0.091 0.000 2.714 128 N HA -0.161 4.579 4.740 0.000 0.000 0.253 128 N C -1.114 174.312 175.510 -0.139 0.000 1.024 128 N CA 0.394 53.391 53.050 -0.087 0.000 0.726 128 N CB -1.108 37.407 38.487 0.047 0.000 0.908 128 N HN 0.537 nan 8.380 nan 0.000 0.542 129 N N 0.238 118.853 118.700 -0.143 0.000 2.990 129 N HA 0.137 4.877 4.740 0.000 0.000 0.288 129 N C -1.830 173.593 175.510 -0.144 0.000 1.624 129 N CA -0.997 51.992 53.050 -0.102 0.000 0.961 129 N CB 0.921 39.425 38.487 0.028 0.000 1.259 129 N HN 0.292 nan 8.380 nan 0.000 0.489 130 P HA -0.071 nan 4.420 nan 0.000 0.229 130 P C 0.664 177.910 177.300 -0.090 0.000 1.150 130 P CA 0.824 63.771 63.100 -0.256 0.000 0.765 130 P CB 0.528 31.915 31.700 -0.522 0.000 0.783 131 A N -1.327 121.461 122.820 -0.054 0.000 2.456 131 A HA 0.219 4.539 4.320 0.000 0.000 0.237 131 A C 0.685 178.298 177.584 0.049 0.000 1.217 131 A CA -0.199 51.849 52.037 0.018 0.000 0.962 131 A CB -0.384 18.636 19.000 0.034 0.000 1.079 131 A HN 0.145 nan 8.150 nan 0.000 0.536 132 L N 1.429 122.693 121.223 0.068 0.000 2.513 132 L HA 0.222 4.562 4.340 0.000 0.000 0.272 132 L C -0.258 176.675 176.870 0.104 0.000 1.187 132 L CA 0.136 55.045 54.840 0.116 0.000 0.895 132 L CB -0.087 42.085 42.059 0.188 0.000 1.147 132 L HN 0.372 nan 8.230 nan 0.000 0.483 133 c N 4.971 123.622 118.600 0.086 0.000 2.391 133 c HA 0.451 5.021 4.570 0.000 0.000 0.339 133 c C 1.372 175.475 174.090 0.022 0.000 1.205 133 c CA -0.117 56.239 56.329 0.045 0.000 1.937 133 c CB 0.633 43.162 42.510 0.031 0.000 2.341 133 c HN 1.092 nan 8.230 nan 0.000 0.516 134 N N -0.174 118.500 118.700 -0.044 0.000 2.631 134 N HA -0.241 4.499 4.740 0.000 0.000 0.218 134 N C 0.803 176.165 175.510 -0.246 0.000 0.972 134 N CA 1.442 54.417 53.050 -0.126 0.000 1.918 134 N CB -1.250 37.185 38.487 -0.087 0.000 0.895 134 N HN 0.522 nan 8.380 nan 0.000 0.540 135 V N 1.971 121.780 119.914 -0.175 0.000 2.439 135 V HA -0.343 3.777 4.120 0.000 0.000 0.253 135 V C 2.419 178.154 176.094 -0.598 0.000 1.074 135 V CA 2.557 64.663 62.300 -0.323 0.000 1.076 135 V CB -0.864 30.949 31.823 -0.017 0.000 0.664 135 V HN 0.583 nan 8.190 nan 0.000 0.461 136 E N 1.855 121.634 120.200 -0.702 0.000 2.130 136 E HA -0.281 4.069 4.350 0.000 0.000 0.196 136 E C 2.067 178.247 176.600 -0.700 0.000 0.998 136 E CA 1.780 57.502 56.400 -1.131 0.000 0.806 136 E CB -0.615 28.641 29.700 -0.740 0.000 0.738 136 E HN 0.706 nan 8.360 nan 0.000 0.459 137 S N 0.524 115.918 115.700 -0.509 0.000 2.595 137 S HA -0.011 4.460 4.470 0.000 0.000 0.235 137 S C 1.003 175.309 174.600 -0.489 0.000 0.974 137 S CA -0.155 57.798 58.200 -0.412 0.000 0.942 137 S CB -0.366 62.639 63.200 -0.326 0.000 0.766 137 S HN 0.127 nan 8.310 nan 0.000 0.536 138 I N 2.399 122.561 120.570 -0.681 0.000 2.588 138 I HA 0.159 4.330 4.170 0.000 0.000 0.283 138 I C 0.540 176.239 176.117 -0.696 0.000 1.119 138 I CA 0.145 60.908 61.300 -0.893 0.000 1.419 138 I CB 0.378 37.471 38.000 -1.510 0.000 1.394 138 I HN 0.421 nan 8.210 nan 0.000 0.562 139 Q N 5.381 124.844 119.800 -0.563 0.000 2.571 139 Q HA 0.091 4.431 4.340 0.000 0.000 0.222 139 Q C 0.076 175.921 176.000 -0.258 0.000 1.167 139 Q CA -0.183 55.443 55.803 -0.295 0.000 0.966 139 Q CB 0.381 29.008 28.738 -0.186 0.000 1.274 139 Q HN 0.588 nan 8.270 nan 0.000 0.552 140 W N 0.858 122.131 121.300 -0.044 0.000 2.468 140 W HA -0.076 4.584 4.660 0.000 0.000 0.262 140 W C 1.979 178.528 176.519 0.050 0.000 1.241 140 W CA 0.141 57.505 57.345 0.031 0.000 1.232 140 W CB 0.114 29.611 29.460 0.062 0.000 1.124 140 W HN 0.499 nan 8.180 nan 0.000 0.597 141 R N 0.746 121.363 120.500 0.195 0.000 2.357 141 R HA -0.148 4.193 4.340 0.000 0.000 0.202 141 R C 0.825 177.187 176.300 0.102 0.000 1.047 141 R CA 1.497 57.680 56.100 0.139 0.000 1.034 141 R CB -0.328 30.024 30.300 0.086 0.000 0.875 141 R HN 0.154 nan 8.270 nan 0.000 0.473 142 D N -1.253 119.196 120.400 0.082 0.000 2.407 142 D HA 0.110 4.750 4.640 0.000 0.000 0.208 142 D C 1.258 177.613 176.300 0.092 0.000 1.083 142 D CA 0.235 54.270 54.000 0.058 0.000 0.844 142 D CB 0.466 41.271 40.800 0.010 0.000 0.967 142 D HN 0.237 nan 8.370 nan 0.000 0.506 143 I N -0.180 120.485 120.570 0.159 0.000 3.718 143 I HA 0.115 4.285 4.170 0.000 0.000 0.297 143 I C 0.276 176.533 176.117 0.233 0.000 1.220 143 I CA -0.039 61.386 61.300 0.208 0.000 1.381 143 I CB 0.951 39.133 38.000 0.303 0.000 1.238 143 I HN -0.108 nan 8.210 nan 0.000 0.448 144 V N -0.713 119.367 119.914 0.277 0.000 2.472 144 V HA 0.482 4.602 4.120 0.000 0.000 0.290 144 V C 0.281 176.513 176.094 0.231 0.000 1.037 144 V CA -0.723 61.725 62.300 0.246 0.000 0.908 144 V CB 1.358 33.340 31.823 0.265 0.000 0.985 144 V HN 0.101 nan 8.190 nan 0.000 0.454 145 S N 3.789 119.651 115.700 0.270 0.000 2.593 145 S HA 0.011 4.481 4.470 0.000 0.000 0.300 145 S C 1.649 176.357 174.600 0.180 0.000 1.267 145 S CA 0.328 58.672 58.200 0.240 0.000 1.065 145 S CB 0.876 64.284 63.200 0.347 0.000 0.807 145 S HN 1.387 nan 8.310 nan 0.000 0.499 146 S N 2.167 117.909 115.700 0.070 0.000 2.392 146 S HA -0.218 4.252 4.470 0.000 0.000 0.232 146 S C 1.087 175.657 174.600 -0.050 0.000 1.041 146 S CA 1.427 59.644 58.200 0.028 0.000 1.026 146 S CB -0.544 62.660 63.200 0.007 0.000 0.845 146 S HN 0.887 nan 8.310 nan 0.000 0.465 147 D N -0.032 120.245 120.400 -0.204 0.000 2.395 147 D HA 0.080 4.720 4.640 0.000 0.000 0.250 147 D C 0.308 176.167 176.300 -0.735 0.000 1.203 147 D CA 0.032 53.773 54.000 -0.433 0.000 0.872 147 D CB -0.669 39.814 40.800 -0.529 0.000 0.941 147 D HN 0.602 nan 8.370 nan 0.000 0.504 148 F N -1.048 118.931 119.950 0.049 0.000 2.953 148 F HA 0.161 4.688 4.527 0.000 0.000 0.382 148 F C 1.839 177.660 175.800 0.035 0.000 0.965 148 F CA -0.572 57.451 58.000 0.037 0.000 1.081 148 F CB 0.267 39.286 39.000 0.032 0.000 1.132 148 F HN -0.092 nan 8.300 nan 0.000 0.567 149 L N 0.745 122.083 121.223 0.193 0.000 2.187 149 L HA -0.189 4.151 4.340 0.000 0.000 0.213 149 L C 2.332 179.266 176.870 0.107 0.000 1.100 149 L CA 1.953 56.881 54.840 0.146 0.000 0.765 149 L CB -0.157 41.976 42.059 0.123 0.000 0.904 149 L HN 0.270 nan 8.230 nan 0.000 0.437 150 S N -1.708 114.044 115.700 0.085 0.000 2.461 150 S HA -0.101 4.369 4.470 0.000 0.000 0.228 150 S C 1.589 176.233 174.600 0.073 0.000 1.005 150 S CA 0.897 59.136 58.200 0.064 0.000 0.942 150 S CB -0.467 62.755 63.200 0.037 0.000 0.776 150 S HN 0.499 nan 8.310 nan 0.000 0.514 151 N N 0.694 119.451 118.700 0.096 0.000 2.398 151 N HA 0.265 5.005 4.740 0.000 0.000 0.188 151 N C -0.108 175.474 175.510 0.121 0.000 1.122 151 N CA 0.075 53.175 53.050 0.084 0.000 0.866 151 N CB -0.325 38.205 38.487 0.072 0.000 0.970 151 N HN 0.488 nan 8.380 nan 0.000 0.462 152 M N 0.251 119.923 119.600 0.119 0.000 2.292 152 M HA 0.038 4.518 4.480 0.000 0.000 0.342 152 M C 0.143 176.500 176.300 0.096 0.000 1.538 152 M CA 0.317 55.683 55.300 0.110 0.000 1.163 152 M CB 0.623 33.250 32.600 0.046 0.000 1.823 152 M HN -0.089 nan 8.290 nan 0.000 0.462 153 S N 6.282 122.051 115.700 0.115 0.000 2.222 153 S HA 0.440 4.910 4.470 0.000 0.000 0.173 153 S C -0.096 174.501 174.600 -0.005 0.000 1.466 153 S CA -0.866 57.376 58.200 0.069 0.000 1.184 153 S CB -0.001 63.260 63.200 0.102 0.000 1.168 153 S HN 0.712 nan 8.310 nan 0.000 0.475 154 M N 0.857 120.454 119.600 -0.004 0.000 2.369 154 M HA 0.748 5.228 4.480 0.000 0.000 0.291 154 M C -0.720 175.547 176.300 -0.056 0.000 1.178 154 M CA -0.490 54.764 55.300 -0.077 0.000 0.996 154 M CB 0.712 33.306 32.600 -0.009 0.000 1.472 154 M HN 0.270 nan 8.290 nan 0.000 0.496 155 D N 0.241 120.486 120.400 -0.258 0.000 2.414 155 D HA 0.413 5.053 4.640 0.000 0.000 0.187 155 D C -2.065 174.091 176.300 -0.239 0.000 1.255 155 D CA -0.344 53.612 54.000 -0.073 0.000 0.825 155 D CB 0.951 41.725 40.800 -0.044 0.000 1.912 155 D HN 0.494 nan 8.370 nan 0.000 0.530 156 F N 1.549 121.495 119.950 -0.006 0.000 2.611 156 F HA 0.792 5.319 4.527 -0.000 0.000 0.374 156 F C 0.478 176.268 175.800 -0.015 0.000 1.110 156 F CA -0.669 57.324 58.000 -0.012 0.000 1.090 156 F CB 1.314 40.283 39.000 -0.052 0.000 1.388 156 F HN 0.411 nan 8.300 nan 0.000 0.501 157 Q N 0.073 119.987 119.800 0.190 0.000 2.702 157 Q HA 0.279 4.619 4.340 0.000 0.000 0.289 157 Q C -2.007 174.039 176.000 0.077 0.000 0.923 157 Q CA -0.682 55.179 55.803 0.098 0.000 0.787 157 Q CB 1.961 30.733 28.738 0.056 0.000 1.476 157 Q HN 0.662 nan 8.270 nan 0.000 0.402 158 N N 0.543 119.276 118.700 0.056 0.000 2.696 158 N HA 0.133 4.873 4.740 0.000 0.000 0.308 158 N C -1.104 174.430 175.510 0.040 0.000 1.915 158 N CA -0.046 53.027 53.050 0.038 0.000 0.906 158 N CB 0.388 38.880 38.487 0.008 0.000 1.284 158 N HN 0.579 nan 8.380 nan 0.000 0.488 159 H N 1.434 120.488 119.070 -0.027 0.000 2.708 159 H HA 0.179 4.735 4.556 0.000 0.000 0.309 159 H C 0.214 175.529 175.328 -0.022 0.000 1.084 159 H CA 0.152 56.183 56.048 -0.028 0.000 1.165 159 H CB 0.380 30.112 29.762 -0.049 0.000 1.388 159 H HN 0.387 nan 8.280 nan 0.000 0.553 160 L N -1.448 119.823 121.223 0.079 0.000 2.815 160 L HA 0.189 4.529 4.340 0.000 0.000 0.241 160 L C 1.743 178.623 176.870 0.017 0.000 1.047 160 L CA 1.499 56.378 54.840 0.065 0.000 0.939 160 L CB -0.395 41.698 42.059 0.057 0.000 1.490 160 L HN 0.517 nan 8.230 nan 0.000 0.510 161 G N 0.648 109.448 108.800 0.000 0.000 2.412 161 G HA2 -0.404 3.556 3.960 0.000 0.000 0.252 161 G HA3 -0.404 3.556 3.960 0.000 0.000 0.252 161 G C 0.957 175.853 174.900 -0.006 0.000 1.038 161 G CA 1.099 46.190 45.100 -0.015 0.000 0.628 161 G HN 0.672 nan 8.290 nan 0.000 0.531 162 S N -0.136 115.567 115.700 0.005 0.000 3.110 162 S HA 0.356 4.826 4.470 0.000 0.000 0.253 162 S C 0.648 175.251 174.600 0.006 0.000 1.074 162 S CA 0.413 58.617 58.200 0.006 0.000 1.201 162 S CB -1.020 62.188 63.200 0.014 0.000 0.889 162 S HN 0.721 nan 8.310 nan 0.000 0.490 163 c N 2.317 120.918 118.600 0.000 0.000 2.330 163 c HA 0.475 5.045 4.570 0.000 0.000 0.344 163 c C 0.651 174.734 174.090 -0.012 0.000 1.273 163 c CA -0.892 55.436 56.329 -0.003 0.000 1.879 163 c CB 0.420 42.926 42.510 -0.007 0.000 2.376 163 c HN 0.648 nan 8.230 nan 0.000 0.534 164 Q N 1.810 121.604 119.800 -0.011 0.000 2.260 164 Q HA 0.342 4.682 4.340 0.000 0.000 0.242 164 Q C -0.223 175.761 176.000 -0.028 0.000 0.932 164 Q CA -0.389 55.404 55.803 -0.016 0.000 0.891 164 Q CB 1.349 30.081 28.738 -0.011 0.000 1.222 164 Q HN 0.586 nan 8.270 nan 0.000 0.453 165 K N 0.440 120.821 120.400 -0.032 0.000 2.168 165 K HA 0.199 4.519 4.320 0.000 0.000 0.258 165 K C -0.367 176.205 176.600 -0.046 0.000 1.010 165 K CA -0.524 55.736 56.287 -0.044 0.000 0.929 165 K CB 0.738 33.213 32.500 -0.043 0.000 0.998 165 K HN 0.613 nan 8.250 nan 0.000 0.479 166 c N 1.812 120.375 118.600 -0.062 0.000 2.702 166 c HA -0.047 4.523 4.570 0.000 0.000 0.411 166 c C 0.982 175.045 174.090 -0.046 0.000 1.286 166 c CA -0.451 55.841 56.329 -0.062 0.000 1.979 166 c CB -0.416 42.040 42.510 -0.090 0.000 2.728 166 c HN 0.711 nan 8.230 nan 0.000 0.652 167 D N 2.309 122.688 120.400 -0.036 0.000 2.472 167 D HA 0.007 4.647 4.640 0.000 0.000 0.237 167 D C -1.449 174.831 176.300 -0.033 0.000 1.141 167 D CA -0.639 53.344 54.000 -0.028 0.000 0.875 167 D CB 0.892 41.680 40.800 -0.019 0.000 1.192 167 D HN 0.305 nan 8.370 nan 0.000 0.450 168 P HA -0.031 nan 4.420 nan 0.000 0.225 168 P C 0.705 177.988 177.300 -0.028 0.000 1.148 168 P CA 0.648 63.731 63.100 -0.029 0.000 0.779 168 P CB 0.304 31.990 31.700 -0.024 0.000 0.780 169 S N -1.898 113.787 115.700 -0.025 0.000 2.593 169 S HA 0.035 4.505 4.470 0.000 0.000 0.217 169 S C 0.886 175.471 174.600 -0.026 0.000 0.966 169 S CA -0.041 58.146 58.200 -0.022 0.000 0.914 169 S CB -0.724 62.466 63.200 -0.016 0.000 0.776 169 S HN 0.199 nan 8.310 nan 0.000 0.523 170 c N 2.886 121.465 118.600 -0.034 0.000 2.500 170 c HA 0.384 4.954 4.570 0.000 0.000 0.367 170 c C -2.194 171.866 174.090 -0.050 0.000 1.283 170 c CA -1.461 54.842 56.329 -0.043 0.000 2.456 170 c CB -0.020 42.456 42.510 -0.057 0.000 2.457 170 c HN 0.248 nan 8.230 nan 0.000 0.632 171 P HA 0.199 nan 4.420 nan 0.000 0.282 171 P C 0.113 177.367 177.300 -0.077 0.000 1.274 171 P CA 0.290 63.355 63.100 -0.059 0.000 0.770 171 P CB 0.047 31.714 31.700 -0.056 0.000 0.867 172 N N 3.675 122.335 118.700 -0.067 0.000 2.686 172 N HA -0.265 4.475 4.740 0.000 0.000 0.249 172 N C 0.514 175.968 175.510 -0.094 0.000 1.082 172 N CA 0.405 53.410 53.050 -0.074 0.000 0.725 172 N CB -1.134 37.307 38.487 -0.076 0.000 1.009 172 N HN 0.883 nan 8.380 nan 0.000 0.545 173 G N -0.742 108.003 108.800 -0.091 0.000 2.314 173 G HA2 -0.260 3.700 3.960 0.000 0.000 0.292 173 G HA3 -0.260 3.700 3.960 0.000 0.000 0.292 173 G C -0.359 174.452 174.900 -0.149 0.000 1.059 173 G CA 0.465 45.502 45.100 -0.106 0.000 0.982 173 G HN 0.439 nan 8.290 nan 0.000 0.505 174 S N -0.617 114.987 115.700 -0.161 0.000 2.473 174 S HA 0.810 5.281 4.470 0.000 0.000 0.307 174 S C 0.294 174.756 174.600 -0.230 0.000 1.094 174 S CA 0.009 58.066 58.200 -0.238 0.000 1.070 174 S CB 1.971 65.020 63.200 -0.252 0.000 1.019 174 S HN 1.674 nan 8.310 nan 0.000 0.480 175 c N 1.235 119.647 118.600 -0.313 0.000 3.312 175 c HA 0.661 5.231 4.570 0.000 0.000 0.332 175 c C -0.549 173.330 174.090 -0.350 0.000 1.340 175 c CA -0.985 55.206 56.329 -0.229 0.000 1.265 175 c CB -0.125 42.325 42.510 -0.100 0.000 1.563 175 c HN 0.962 nan 8.230 nan 0.000 0.471 176 W N 1.317 122.560 121.300 -0.096 0.000 3.177 176 W HA 0.546 5.206 4.660 0.000 0.000 0.309 176 W C 1.186 177.681 176.519 -0.040 0.000 1.224 176 W CA 0.932 58.234 57.345 -0.073 0.000 1.718 176 W CB 0.725 30.148 29.460 -0.060 0.000 1.078 176 W HN 1.347 nan 8.180 nan 0.000 0.618 177 G N -0.822 108.055 108.800 0.128 0.000 2.322 177 G HA2 0.444 4.405 3.960 0.000 0.000 0.295 177 G HA3 0.444 4.405 3.960 0.000 0.000 0.295 177 G C -1.179 173.744 174.900 0.039 0.000 1.369 177 G CA -0.599 44.549 45.100 0.080 0.000 0.821 177 G HN 0.095 nan 8.290 nan 0.000 0.536 178 A N -1.155 121.680 122.820 0.026 0.000 2.475 178 A HA 0.768 5.088 4.320 0.000 0.000 0.239 178 A C 1.322 178.915 177.584 0.015 0.000 1.087 178 A CA 1.667 53.711 52.037 0.011 0.000 0.779 178 A CB -0.281 18.724 19.000 0.009 0.000 1.036 178 A HN 2.853 nan 8.150 nan 0.000 0.506 179 G N -0.014 108.790 108.800 0.006 0.000 2.705 179 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 179 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 179 G C 0.046 174.950 174.900 0.007 0.000 1.285 179 G CA 0.171 45.275 45.100 0.007 0.000 0.800 179 G HN 0.813 nan 8.290 nan 0.000 0.611 180 E N 0.611 120.813 120.200 0.004 0.000 2.347 180 E HA -0.048 4.302 4.350 0.000 0.000 0.196 180 E C 2.057 178.663 176.600 0.011 0.000 1.008 180 E CA 1.320 57.722 56.400 0.003 0.000 0.852 180 E CB 0.078 29.777 29.700 -0.001 0.000 0.783 180 E HN 0.622 nan 8.360 nan 0.000 0.505 181 E N 0.912 121.120 120.200 0.013 0.000 2.077 181 E HA -0.119 4.231 4.350 0.000 0.000 0.193 181 E C 1.112 177.732 176.600 0.032 0.000 0.989 181 E CA 0.822 57.232 56.400 0.016 0.000 0.800 181 E CB -0.067 29.640 29.700 0.011 0.000 0.746 181 E HN 0.140 nan 8.360 nan 0.000 0.452 182 N N 0.025 118.755 118.700 0.049 0.000 2.313 182 N HA 0.036 4.776 4.740 0.000 0.000 0.207 182 N C -0.565 175.020 175.510 0.126 0.000 1.141 182 N CA 0.025 53.138 53.050 0.104 0.000 0.830 182 N CB -0.147 38.413 38.487 0.122 0.000 1.008 182 N HN 0.095 nan 8.380 nan 0.000 0.481 183 c N 1.139 119.778 118.600 0.065 0.000 2.689 183 c HA 0.073 4.643 4.570 0.000 0.000 0.409 183 c C 1.300 175.434 174.090 0.072 0.000 1.293 183 c CA -0.633 55.714 56.329 0.030 0.000 2.136 183 c CB 0.084 42.595 42.510 0.002 0.000 2.719 183 c HN 0.421 nan 8.230 nan 0.000 0.644 184 Q N 2.235 122.039 119.800 0.007 0.000 2.296 184 Q HA 0.179 4.520 4.340 0.000 0.000 0.262 184 Q C -0.531 175.483 176.000 0.022 0.000 0.981 184 Q CA 0.305 56.128 55.803 0.033 0.000 0.905 184 Q CB 0.410 29.064 28.738 -0.141 0.000 1.186 184 Q HN 0.599 nan 8.270 nan 0.000 0.399 185 K N 4.732 125.166 120.400 0.058 0.000 2.248 185 K HA 0.317 4.637 4.320 0.000 0.000 0.281 185 K C -0.656 175.954 176.600 0.017 0.000 1.054 185 K CA -0.272 56.031 56.287 0.027 0.000 0.903 185 K CB 0.853 33.371 32.500 0.030 0.000 1.077 185 K HN 0.571 nan 8.250 nan 0.000 0.474 186 L N 2.712 123.935 121.223 0.000 0.000 2.307 186 L HA 0.292 4.632 4.340 0.000 0.000 0.282 186 L C 0.946 177.820 176.870 0.007 0.000 1.051 186 L CA -0.268 54.571 54.840 -0.003 0.000 0.804 186 L CB 1.360 43.409 42.059 -0.016 0.000 1.197 186 L HN 0.843 nan 8.230 nan 0.000 0.431 187 T N -2.494 112.068 114.554 0.014 0.000 3.328 187 T HA 0.130 4.480 4.350 0.000 0.000 0.305 187 T C 0.568 175.280 174.700 0.021 0.000 0.939 187 T CA -0.441 61.670 62.100 0.018 0.000 0.950 187 T CB 0.257 69.138 68.868 0.021 0.000 1.182 187 T HN 0.628 nan 8.240 nan 0.000 0.545 188 K N 0.156 120.569 120.400 0.021 0.000 2.589 188 K HA 0.477 4.797 4.320 0.000 0.000 0.218 188 K C 1.060 177.673 176.600 0.021 0.000 1.468 188 K CA -0.019 56.282 56.287 0.025 0.000 1.002 188 K CB 0.782 33.303 32.500 0.035 0.000 1.200 188 K HN 0.292 nan 8.250 nan 0.000 0.614 189 I N 1.736 122.314 120.570 0.014 0.000 3.854 189 I HA 0.141 4.311 4.170 0.000 0.000 0.312 189 I C 0.919 177.038 176.117 0.004 0.000 1.273 189 I CA 0.233 61.538 61.300 0.009 0.000 1.298 189 I CB 0.620 38.622 38.000 0.004 0.000 1.071 189 I HN 0.193 nan 8.210 nan 0.000 0.428 190 I N -1.808 118.764 120.570 0.003 0.000 3.877 190 I HA 0.315 4.485 4.170 0.000 0.000 0.332 190 I C -0.027 176.092 176.117 0.004 0.000 1.525 190 I CA -0.571 60.730 61.300 0.000 0.000 1.146 190 I CB -0.602 37.396 38.000 -0.004 0.000 1.137 190 I HN -0.034 nan 8.210 nan 0.000 0.424 191 c N 2.464 121.069 118.600 0.008 0.000 2.534 191 c HA 0.716 5.286 4.570 0.000 0.000 0.385 191 c C 1.415 175.510 174.090 0.010 0.000 1.264 191 c CA -0.467 55.869 56.329 0.011 0.000 2.342 191 c CB 0.962 43.480 42.510 0.015 0.000 2.564 191 c HN 0.644 nan 8.230 nan 0.000 0.603 192 A N 2.498 125.324 122.820 0.011 0.000 2.511 192 A HA 0.155 4.476 4.320 0.000 0.000 0.242 192 A C 1.358 178.949 177.584 0.011 0.000 1.069 192 A CA 0.015 52.057 52.037 0.010 0.000 0.763 192 A CB 0.341 19.347 19.000 0.010 0.000 1.001 192 A HN 0.952 nan 8.150 nan 0.000 0.498 193 Q N 1.497 121.302 119.800 0.009 0.000 2.133 193 Q HA -0.244 4.096 4.340 0.000 0.000 0.208 193 Q C 1.303 177.310 176.000 0.012 0.000 0.991 193 Q CA 2.162 57.971 55.803 0.010 0.000 0.867 193 Q CB -0.478 28.264 28.738 0.008 0.000 0.911 193 Q HN 0.927 nan 8.270 nan 0.000 0.417 194 Q N -0.534 119.274 119.800 0.012 0.000 2.476 194 Q HA 0.045 4.385 4.340 0.000 0.000 0.215 194 Q C -0.134 175.877 176.000 0.018 0.000 0.966 194 Q CA 0.132 55.943 55.803 0.014 0.000 0.976 194 Q CB -0.349 28.398 28.738 0.013 0.000 0.988 194 Q HN 0.187 nan 8.270 nan 0.000 0.526 195 c N -0.748 117.863 118.600 0.018 0.000 2.561 195 c HA 0.488 5.058 4.570 0.000 0.000 0.319 195 c C 1.628 175.731 174.090 0.021 0.000 1.198 195 c CA -0.324 56.018 56.329 0.022 0.000 1.665 195 c CB 1.852 44.376 42.510 0.023 0.000 2.258 195 c HN 0.595 nan 8.230 nan 0.000 0.493 196 S N 2.080 117.795 115.700 0.024 0.000 2.370 196 S HA 0.214 4.684 4.470 0.000 0.000 0.214 196 S C 1.044 175.654 174.600 0.016 0.000 1.033 196 S CA 0.736 58.947 58.200 0.019 0.000 0.941 196 S CB -0.684 62.527 63.200 0.019 0.000 0.886 196 S HN 0.958 nan 8.310 nan 0.000 0.521 197 G N 2.434 111.244 108.800 0.016 0.000 2.829 197 G HA2 0.513 4.473 3.960 0.000 0.000 0.173 197 G HA3 0.513 4.473 3.960 0.000 0.000 0.173 197 G C -0.205 174.707 174.900 0.021 0.000 1.476 197 G CA -0.841 44.267 45.100 0.014 0.000 1.072 197 G HN 0.322 nan 8.290 nan 0.000 0.577 198 R N -1.226 119.287 120.500 0.022 0.000 2.652 198 R HA 0.452 4.792 4.340 0.000 0.000 0.271 198 R C 0.032 176.348 176.300 0.026 0.000 1.129 198 R CA -0.137 55.977 56.100 0.024 0.000 1.200 198 R CB -0.349 29.966 30.300 0.025 0.000 1.146 198 R HN 0.794 nan 8.270 nan 0.000 0.581 199 c N -2.510 116.104 118.600 0.024 0.000 3.173 199 c HA 0.534 5.104 4.570 0.000 0.000 0.310 199 c C 1.297 175.398 174.090 0.019 0.000 1.306 199 c CA -1.017 55.325 56.329 0.023 0.000 1.426 199 c CB 2.168 44.690 42.510 0.020 0.000 1.800 199 c HN 0.847 nan 8.230 nan 0.000 0.470 200 R N 1.084 121.595 120.500 0.019 0.000 2.075 200 R HA 0.372 4.712 4.340 0.000 0.000 0.226 200 R C 1.186 177.492 176.300 0.011 0.000 1.114 200 R CA 1.652 57.761 56.100 0.015 0.000 0.972 200 R CB -0.080 30.229 30.300 0.015 0.000 0.869 200 R HN 0.966 nan 8.270 nan 0.000 0.437 201 G N -1.319 107.487 108.800 0.010 0.000 3.058 201 G HA2 0.090 4.050 3.960 0.000 0.000 0.282 201 G HA3 0.090 4.050 3.960 0.000 0.000 0.282 201 G C -0.831 174.073 174.900 0.007 0.000 1.248 201 G CA -0.436 44.668 45.100 0.007 0.000 0.822 201 G HN -0.090 nan 8.290 nan 0.000 0.579 202 K N -0.164 120.239 120.400 0.005 0.000 2.372 202 K HA 0.383 4.703 4.320 0.000 0.000 0.200 202 K C 0.993 177.597 176.600 0.006 0.000 1.022 202 K CA 0.585 56.875 56.287 0.005 0.000 1.125 202 K CB -0.041 32.460 32.500 0.002 0.000 0.855 202 K HN 0.717 nan 8.250 nan 0.000 0.524 203 S N 1.460 117.164 115.700 0.006 0.000 2.528 203 S HA 0.274 4.744 4.470 0.000 0.000 0.277 203 S C -1.896 172.709 174.600 0.009 0.000 1.297 203 S CA -1.353 56.851 58.200 0.006 0.000 1.052 203 S CB 1.301 64.504 63.200 0.006 0.000 0.917 203 S HN 0.203 nan 8.310 nan 0.000 0.492 204 P HA -0.021 nan 4.420 nan 0.000 0.223 204 P C 0.610 177.917 177.300 0.012 0.000 1.144 204 P CA 0.889 63.995 63.100 0.010 0.000 0.783 204 P CB 0.139 31.844 31.700 0.009 0.000 0.771 205 S N -1.319 114.387 115.700 0.010 0.000 2.556 205 S HA 0.039 4.509 4.470 0.000 0.000 0.216 205 S C 0.549 175.156 174.600 0.012 0.000 0.970 205 S CA 0.346 58.552 58.200 0.010 0.000 0.912 205 S CB -0.293 62.911 63.200 0.007 0.000 0.790 205 S HN 0.200 nan 8.310 nan 0.000 0.504 206 D N 0.643 121.051 120.400 0.013 0.000 2.424 206 D HA 0.224 4.864 4.640 0.000 0.000 0.220 206 D C -0.228 176.084 176.300 0.021 0.000 1.150 206 D CA -0.119 53.890 54.000 0.015 0.000 0.831 206 D CB 0.090 40.897 40.800 0.012 0.000 0.981 206 D HN 0.250 nan 8.370 nan 0.000 0.500 207 c N 0.749 119.364 118.600 0.025 0.000 2.534 207 c HA 0.414 4.984 4.570 0.000 0.000 0.385 207 c C 0.936 175.054 174.090 0.046 0.000 1.264 207 c CA -0.901 55.447 56.329 0.033 0.000 2.342 207 c CB 0.403 42.933 42.510 0.033 0.000 2.564 207 c HN 0.379 nan 8.230 nan 0.000 0.603 208 c N 1.746 120.378 118.600 0.053 0.000 2.398 208 c HA 0.320 4.890 4.570 0.000 0.000 0.364 208 c C 0.683 174.844 174.090 0.118 0.000 1.219 208 c CA -0.444 55.930 56.329 0.075 0.000 2.312 208 c CB -0.354 42.190 42.510 0.057 0.000 2.428 208 c HN 0.917 nan 8.230 nan 0.000 0.564 209 H N 1.749 120.831 119.070 0.020 0.000 2.871 209 H HA -0.016 4.540 4.556 0.000 0.000 0.355 209 H C 1.345 176.689 175.328 0.026 0.000 1.092 209 H CA 0.863 56.924 56.048 0.022 0.000 1.420 209 H CB 0.676 30.452 29.762 0.023 0.000 1.400 209 H HN 0.916 nan 8.280 nan 0.000 0.604 210 N N 2.400 120.938 118.700 -0.270 0.000 2.192 210 N HA -0.212 4.529 4.740 0.000 0.000 0.188 210 N C 0.743 176.089 175.510 -0.274 0.000 1.013 210 N CA 0.906 53.811 53.050 -0.243 0.000 0.863 210 N CB 0.067 38.444 38.487 -0.185 0.000 0.990 210 N HN 0.585 nan 8.380 nan 0.000 0.430 211 Q N -0.129 119.377 119.800 -0.491 0.000 2.373 211 Q HA 0.123 4.463 4.340 0.000 0.000 0.206 211 Q C -0.252 175.703 176.000 -0.075 0.000 0.942 211 Q CA 0.037 55.708 55.803 -0.219 0.000 0.953 211 Q CB -0.246 28.381 28.738 -0.184 0.000 1.022 211 Q HN 0.458 nan 8.270 nan 0.000 0.502 212 c N 0.854 119.420 118.600 -0.056 0.000 2.401 212 c HA 0.780 5.350 4.570 0.000 0.000 0.365 212 c C 0.616 174.710 174.090 0.006 0.000 1.250 212 c CA -0.823 55.510 56.329 0.006 0.000 2.131 212 c CB 0.825 43.356 42.510 0.035 0.000 2.445 212 c HN 0.419 nan 8.230 nan 0.000 0.550 213 A N 2.446 125.276 122.820 0.017 0.000 2.365 213 A HA 0.783 5.103 4.320 0.000 0.000 0.318 213 A C 0.480 178.077 177.584 0.021 0.000 1.091 213 A CA 0.462 52.509 52.037 0.018 0.000 0.763 213 A CB 0.868 19.878 19.000 0.018 0.000 1.248 213 A HN 2.431 nan 8.150 nan 0.000 0.442 214 A N 1.180 124.014 122.820 0.024 0.000 1.345 214 A HA 0.179 4.499 4.320 0.000 0.000 0.221 214 A C 1.859 179.457 177.584 0.023 0.000 0.422 214 A CA 2.213 54.265 52.037 0.024 0.000 1.098 214 A CB -1.888 17.122 19.000 0.016 0.000 1.468 214 A HN 2.963 nan 8.150 nan 0.000 0.722 215 G N -3.127 105.685 108.800 0.021 0.000 2.490 215 G HA2 0.677 4.637 3.960 0.000 0.000 0.308 215 G HA3 0.677 4.637 3.960 0.000 0.000 0.308 215 G C -0.336 174.579 174.900 0.025 0.000 1.286 215 G CA 0.742 45.855 45.100 0.022 0.000 0.825 215 G HN 2.644 nan 8.290 nan 0.000 0.479 216 c N -1.839 116.776 118.600 0.025 0.000 3.307 216 c HA 0.835 5.405 4.570 0.000 0.000 0.333 216 c C 0.231 174.335 174.090 0.024 0.000 1.291 216 c CA 0.025 56.372 56.329 0.029 0.000 1.273 216 c CB 1.194 43.728 42.510 0.041 0.000 1.580 216 c HN 1.588 nan 8.230 nan 0.000 0.481 217 T N -0.443 114.126 114.554 0.024 0.000 3.326 217 T HA 0.695 5.045 4.350 0.000 0.000 0.274 217 T C 0.360 175.072 174.700 0.019 0.000 1.608 217 T CA 0.577 62.688 62.100 0.018 0.000 1.433 217 T CB -0.358 68.519 68.868 0.015 0.000 1.034 217 T HN 2.780 nan 8.240 nan 0.000 0.694 218 G N 2.535 111.348 108.800 0.021 0.000 2.369 218 G HA2 0.294 4.254 3.960 0.000 0.000 0.307 218 G HA3 0.294 4.254 3.960 0.000 0.000 0.307 218 G C -2.831 172.085 174.900 0.026 0.000 1.327 218 G CA -0.524 44.588 45.100 0.020 0.000 0.963 218 G HN 0.008 nan 8.290 nan 0.000 0.590 219 P HA 0.157 nan 4.420 nan 0.000 0.257 219 P C 0.702 178.015 177.300 0.021 0.000 1.241 219 P CA 0.168 63.283 63.100 0.025 0.000 0.816 219 P CB 0.618 32.325 31.700 0.012 0.000 1.150 220 R N 0.182 120.687 120.500 0.009 0.000 2.602 220 R HA 0.260 4.600 4.340 0.000 0.000 0.237 220 R C 1.643 177.962 176.300 0.032 0.000 1.219 220 R CA -0.484 55.599 56.100 -0.028 0.000 1.121 220 R CB 0.573 30.849 30.300 -0.042 0.000 1.408 220 R HN -0.071 nan 8.270 nan 0.000 0.559 221 E N 0.275 120.465 120.200 -0.017 0.000 2.028 221 E HA -0.138 4.212 4.350 0.000 0.000 0.190 221 E C 1.464 178.130 176.600 0.111 0.000 0.984 221 E CA 1.525 58.017 56.400 0.152 0.000 0.800 221 E CB -0.049 29.705 29.700 0.089 0.000 0.758 221 E HN 0.542 nan 8.360 nan 0.000 0.448 222 S N 0.842 116.574 115.700 0.054 0.000 2.660 222 S HA -0.047 4.423 4.470 0.000 0.000 0.228 222 S C 0.578 175.203 174.600 0.043 0.000 0.966 222 S CA 0.458 58.686 58.200 0.047 0.000 0.940 222 S CB -0.011 63.206 63.200 0.028 0.000 0.773 222 S HN 0.097 nan 8.310 nan 0.000 0.535 223 D N 0.824 121.254 120.400 0.050 0.000 2.462 223 D HA 0.256 4.896 4.640 0.000 0.000 0.221 223 D C -0.166 176.163 176.300 0.048 0.000 1.173 223 D CA -0.166 53.859 54.000 0.042 0.000 0.831 223 D CB 0.321 41.141 40.800 0.034 0.000 1.001 223 D HN 0.390 nan 8.370 nan 0.000 0.499 224 c N 0.553 119.188 118.600 0.058 0.000 2.520 224 c HA 0.287 4.857 4.570 0.000 0.000 0.376 224 c C 2.341 176.453 174.090 0.036 0.000 1.268 224 c CA -0.627 55.733 56.329 0.051 0.000 2.414 224 c CB 0.973 43.518 42.510 0.058 0.000 2.521 224 c HN 0.275 nan 8.230 nan 0.000 0.618 225 L N 1.647 122.887 121.223 0.028 0.000 2.084 225 L HA 0.107 4.448 4.340 0.000 0.000 0.202 225 L C 0.534 177.415 176.870 0.019 0.000 1.074 225 L CA 1.143 55.994 54.840 0.019 0.000 0.757 225 L CB -0.381 41.685 42.059 0.013 0.000 0.918 225 L HN 0.738 nan 8.230 nan 0.000 0.444 226 V N -4.765 115.161 119.914 0.020 0.000 2.925 226 V HA 0.414 4.534 4.120 0.000 0.000 0.311 226 V C -0.474 175.635 176.094 0.025 0.000 1.104 226 V CA -1.548 60.763 62.300 0.019 0.000 0.954 226 V CB 1.424 33.254 31.823 0.012 0.000 1.022 226 V HN -0.011 nan 8.190 nan 0.000 0.427 227 c N 3.481 122.098 118.600 0.028 0.000 2.601 227 c HA 0.479 5.049 4.570 0.000 0.000 0.409 227 c C 1.861 175.966 174.090 0.026 0.000 1.293 227 c CA 0.200 56.550 56.329 0.035 0.000 2.101 227 c CB 0.717 43.256 42.510 0.050 0.000 2.639 227 c HN 1.170 nan 8.230 nan 0.000 0.592 228 R N 2.826 123.343 120.500 0.028 0.000 2.061 228 R HA -0.013 4.327 4.340 0.000 0.000 0.230 228 R C 1.401 177.722 176.300 0.035 0.000 1.140 228 R CA 1.841 57.956 56.100 0.026 0.000 0.940 228 R CB -0.044 30.264 30.300 0.014 0.000 0.839 228 R HN 0.793 nan 8.270 nan 0.000 0.429 229 K N -1.689 118.750 120.400 0.066 0.000 4.224 229 K HA 0.258 4.579 4.320 0.000 0.000 0.207 229 K C 0.005 176.613 176.600 0.013 0.000 1.175 229 K CA -0.576 55.755 56.287 0.074 0.000 1.769 229 K CB -0.092 32.559 32.500 0.251 0.000 2.478 229 K HN -0.127 nan 8.250 nan 0.000 0.507 230 F N 1.537 121.506 119.950 0.033 0.000 2.378 230 F HA 0.307 4.835 4.527 0.000 0.000 0.319 230 F C 0.555 176.381 175.800 0.043 0.000 1.155 230 F CA -0.202 57.822 58.000 0.041 0.000 1.157 230 F CB 0.584 39.611 39.000 0.045 0.000 1.252 230 F HN 0.063 nan 8.300 nan 0.000 0.550 231 R N 1.513 122.149 120.500 0.227 0.000 2.502 231 R HA 0.302 4.642 4.340 0.000 0.000 0.300 231 R C -2.086 174.309 176.300 0.159 0.000 0.984 231 R CA -0.606 55.583 56.100 0.148 0.000 0.882 231 R CB 1.237 31.590 30.300 0.089 0.000 1.180 231 R HN 0.628 nan 8.270 nan 0.000 0.444 232 D N 4.036 124.512 120.400 0.128 0.000 2.471 232 D HA 0.180 4.821 4.640 0.000 0.000 0.245 232 D C 0.105 176.451 176.300 0.076 0.000 1.116 232 D CA 0.003 54.066 54.000 0.105 0.000 0.853 232 D CB 1.008 41.863 40.800 0.091 0.000 1.123 232 D HN 0.658 nan 8.370 nan 0.000 0.540 233 E N 2.624 122.864 120.200 0.067 0.000 3.668 233 E HA -0.325 4.025 4.350 0.000 0.000 0.379 233 E C 0.334 176.963 176.600 0.048 0.000 1.449 233 E CA 2.207 58.636 56.400 0.050 0.000 1.618 233 E CB -1.417 28.307 29.700 0.040 0.000 1.529 233 E HN 0.538 nan 8.360 nan 0.000 0.352 234 A N 0.836 123.683 122.820 0.045 0.000 2.606 234 A HA 0.427 4.747 4.320 0.000 0.000 0.290 234 A C 0.085 177.700 177.584 0.052 0.000 1.174 234 A CA 0.493 52.556 52.037 0.043 0.000 0.958 234 A CB 0.689 19.708 19.000 0.033 0.000 1.194 234 A HN 0.176 nan 8.150 nan 0.000 0.526 235 T N -0.614 113.979 114.554 0.064 0.000 2.924 235 T HA 0.436 4.786 4.350 0.000 0.000 0.291 235 T C -0.792 173.969 174.700 0.100 0.000 1.045 235 T CA -0.292 61.856 62.100 0.080 0.000 1.015 235 T CB 1.461 70.373 68.868 0.073 0.000 1.103 235 T HN 0.173 nan 8.240 nan 0.000 0.496 236 c N 2.975 121.648 118.600 0.121 0.000 2.271 236 c HA 0.576 5.146 4.570 0.000 0.000 0.323 236 c C 0.261 174.430 174.090 0.133 0.000 1.245 236 c CA -0.975 55.426 56.329 0.121 0.000 1.548 236 c CB -0.694 41.873 42.510 0.094 0.000 2.214 236 c HN 0.743 nan 8.230 nan 0.000 0.477 237 K N 1.464 121.951 120.400 0.144 0.000 2.259 237 K HA 0.265 4.585 4.320 0.000 0.000 0.249 237 K C 0.322 177.001 176.600 0.131 0.000 0.942 237 K CA -0.482 55.874 56.287 0.115 0.000 0.816 237 K CB 1.829 34.372 32.500 0.071 0.000 1.155 237 K HN 0.566 nan 8.250 nan 0.000 0.428 238 D N 0.332 120.774 120.400 0.070 0.000 2.269 238 D HA -0.045 4.595 4.640 0.000 0.000 0.208 238 D C -0.560 175.751 176.300 0.019 0.000 0.963 238 D CA 1.175 55.225 54.000 0.083 0.000 0.864 238 D CB 0.519 41.341 40.800 0.036 0.000 0.936 238 D HN 0.433 nan 8.370 nan 0.000 0.505 239 T N -0.980 113.474 114.554 -0.167 0.000 2.957 239 T HA 0.253 4.603 4.350 0.000 0.000 0.336 239 T C -0.900 173.526 174.700 -0.457 0.000 1.462 239 T CA -0.864 60.925 62.100 -0.517 0.000 1.073 239 T CB 1.034 69.725 68.868 -0.295 0.000 1.319 239 T HN -0.063 nan 8.240 nan 0.000 0.485 240 c N 4.330 122.546 118.600 -0.640 0.000 2.676 240 c HA 0.358 4.929 4.570 0.000 0.000 0.416 240 c C -1.688 172.296 174.090 -0.177 0.000 1.299 240 c CA -0.986 55.169 56.329 -0.291 0.000 2.048 240 c CB -0.461 41.925 42.510 -0.206 0.000 2.713 240 c HN 0.588 nan 8.230 nan 0.000 0.624 241 P HA 0.154 nan 4.420 nan 0.000 0.266 241 P C -2.514 174.727 177.300 -0.098 0.000 1.215 241 P CA -0.594 62.458 63.100 -0.079 0.000 0.763 241 P CB -0.245 31.427 31.700 -0.047 0.000 0.806 242 P HA 0.063 nan 4.420 nan 0.000 0.269 242 P C 1.121 178.358 177.300 -0.105 0.000 1.217 242 P CA 0.117 63.163 63.100 -0.091 0.000 0.783 242 P CB 0.482 32.152 31.700 -0.051 0.000 0.898 243 L N -0.132 121.008 121.223 -0.138 0.000 2.418 243 L HA 0.125 4.465 4.340 0.000 0.000 0.218 243 L C 1.021 177.850 176.870 -0.067 0.000 1.125 243 L CA 1.028 55.782 54.840 -0.144 0.000 0.835 243 L CB -0.330 41.600 42.059 -0.215 0.000 0.953 243 L HN 0.388 nan 8.230 nan 0.000 0.454 244 M N -0.123 119.454 119.600 -0.039 0.000 2.501 244 M HA 0.468 4.949 4.480 0.000 0.000 0.293 244 M C -1.420 174.889 176.300 0.014 0.000 1.192 244 M CA -0.339 54.958 55.300 -0.005 0.000 0.886 244 M CB 3.449 36.057 32.600 0.012 0.000 1.710 244 M HN -0.140 nan 8.290 nan 0.000 0.457 245 L N 1.542 122.781 121.223 0.027 0.000 2.381 245 L HA 0.529 4.869 4.340 0.000 0.000 0.268 245 L C -1.130 175.796 176.870 0.093 0.000 0.997 245 L CA -0.905 53.964 54.840 0.049 0.000 0.818 245 L CB 2.040 44.111 42.059 0.019 0.000 1.310 245 L HN 0.547 nan 8.230 nan 0.000 0.416 246 Y N 2.747 123.029 120.300 -0.031 0.000 2.346 246 Y HA 0.194 4.744 4.550 0.000 0.000 0.330 246 Y C 0.103 175.969 175.900 -0.057 0.000 1.178 246 Y CA -0.156 57.920 58.100 -0.040 0.000 1.331 246 Y CB 0.824 39.256 38.460 -0.046 0.000 1.253 246 Y HN 0.477 nan 8.280 nan 0.000 0.529 247 N N 7.183 125.535 118.700 -0.579 0.000 2.501 247 N HA 0.276 5.016 4.740 0.000 0.000 0.245 247 N C -2.349 172.708 175.510 -0.755 0.000 0.974 247 N CA -2.218 50.549 53.050 -0.472 0.000 0.941 247 N CB 1.740 40.045 38.487 -0.303 0.000 1.122 247 N HN 0.405 nan 8.380 nan 0.000 0.507 248 P HA -0.065 nan 4.420 nan 0.000 0.223 248 P C 0.625 177.646 177.300 -0.466 0.000 1.144 248 P CA 1.334 64.169 63.100 -0.441 0.000 0.783 248 P CB 0.237 31.836 31.700 -0.168 0.000 0.771 249 T N -6.930 107.442 114.554 -0.304 0.000 3.248 249 T HA 0.277 4.627 4.350 0.000 0.000 0.271 249 T C 0.660 175.334 174.700 -0.044 0.000 1.005 249 T CA -0.037 61.988 62.100 -0.125 0.000 0.902 249 T CB -0.511 68.325 68.868 -0.054 0.000 1.102 249 T HN -0.123 nan 8.240 nan 0.000 0.548 250 T N -0.275 114.201 114.554 -0.129 0.000 3.123 250 T HA 0.168 4.518 4.350 0.000 0.000 0.266 250 T C -0.464 174.306 174.700 0.117 0.000 0.873 250 T CA -0.358 61.747 62.100 0.009 0.000 0.854 250 T CB -0.100 68.716 68.868 -0.087 0.000 1.254 250 T HN 0.291 nan 8.240 nan 0.000 0.570 251 Y N 1.809 121.942 120.300 -0.279 0.000 3.108 251 Y HA -0.137 4.413 4.550 0.000 0.000 0.208 251 Y C 0.368 176.205 175.900 -0.104 0.000 1.245 251 Y CA 0.152 58.142 58.100 -0.184 0.000 1.171 251 Y CB -1.991 36.476 38.460 0.012 0.000 1.331 251 Y HN 0.281 nan 8.280 nan 0.000 0.534 252 Q N -0.024 119.669 119.800 -0.178 0.000 2.462 252 Q HA 0.715 5.055 4.340 0.000 0.000 0.285 252 Q C -1.071 174.900 176.000 -0.048 0.000 1.035 252 Q CA -0.910 54.876 55.803 -0.027 0.000 0.799 252 Q CB 1.161 29.890 28.738 -0.014 0.000 1.452 252 Q HN 0.172 nan 8.270 nan 0.000 0.404 253 M N 2.531 122.165 119.600 0.057 0.000 2.113 253 M HA 0.394 4.874 4.480 0.000 0.000 0.352 253 M C -1.007 175.306 176.300 0.021 0.000 1.170 253 M CA -0.396 54.947 55.300 0.072 0.000 1.053 253 M CB 0.743 33.403 32.600 0.099 0.000 1.601 253 M HN 0.527 nan 8.290 nan 0.000 0.459 254 D N 1.932 122.333 120.400 0.002 0.000 2.277 254 D HA 0.412 5.052 4.640 0.000 0.000 0.250 254 D C -0.410 175.890 176.300 0.000 0.000 1.032 254 D CA -0.411 53.584 54.000 -0.008 0.000 0.947 254 D CB 1.907 42.692 40.800 -0.025 0.000 1.159 254 D HN 0.218 nan 8.370 nan 0.000 0.460 255 V N 2.659 122.572 119.914 -0.003 0.000 2.408 255 V HA 0.071 4.191 4.120 0.000 0.000 0.267 255 V C 0.552 176.639 176.094 -0.010 0.000 1.047 255 V CA -0.684 61.613 62.300 -0.005 0.000 0.937 255 V CB 0.641 32.463 31.823 -0.002 0.000 0.999 255 V HN 0.392 nan 8.190 nan 0.000 0.472 256 N N 8.547 127.237 118.700 -0.017 0.000 2.420 256 N HA 0.182 4.923 4.740 0.000 0.000 0.262 256 N C -0.943 174.555 175.510 -0.020 0.000 1.144 256 N CA -1.824 51.214 53.050 -0.020 0.000 0.952 256 N CB 1.619 40.090 38.487 -0.027 0.000 1.081 256 N HN 0.339 nan 8.380 nan 0.000 0.480 257 P HA -0.067 nan 4.420 nan 0.000 0.223 257 P C -0.079 177.216 177.300 -0.008 0.000 1.151 257 P CA 1.097 64.193 63.100 -0.008 0.000 0.787 257 P CB 0.453 32.151 31.700 -0.004 0.000 0.788 258 E N 0.263 120.456 120.200 -0.013 0.000 2.370 258 E HA 0.229 4.579 4.350 0.000 0.000 0.194 258 E C 0.901 177.487 176.600 -0.024 0.000 1.057 258 E CA -0.473 55.920 56.400 -0.012 0.000 1.011 258 E CB 0.126 29.821 29.700 -0.008 0.000 1.132 258 E HN 0.211 nan 8.360 nan 0.000 0.450 259 G N 1.083 109.859 108.800 -0.041 0.000 2.507 259 G HA2 0.347 4.307 3.960 0.000 0.000 0.271 259 G HA3 0.347 4.307 3.960 0.000 0.000 0.271 259 G C -0.162 174.685 174.900 -0.088 0.000 1.189 259 G CA -0.235 44.817 45.100 -0.080 0.000 0.859 259 G HN -0.020 nan 8.290 nan 0.000 0.542 260 K N -0.728 119.593 120.400 -0.131 0.000 2.499 260 K HA 0.373 4.693 4.320 0.000 0.000 0.277 260 K C -1.667 174.820 176.600 -0.189 0.000 1.025 260 K CA -0.805 55.435 56.287 -0.077 0.000 0.900 260 K CB 1.811 34.329 32.500 0.030 0.000 1.494 260 K HN 0.479 nan 8.250 nan 0.000 0.442 261 Y N 0.230 120.557 120.300 0.045 0.000 2.457 261 Y HA 0.285 4.835 4.550 0.000 0.000 0.333 261 Y C 0.246 176.225 175.900 0.132 0.000 1.119 261 Y CA -0.563 57.582 58.100 0.076 0.000 1.143 261 Y CB 2.023 40.525 38.460 0.070 0.000 1.230 261 Y HN 0.335 nan 8.280 nan 0.000 0.469 262 S N 2.988 118.881 115.700 0.322 0.000 2.465 262 S HA 0.354 4.824 4.470 0.000 0.000 0.279 262 S C -1.178 173.676 174.600 0.423 0.000 1.201 262 S CA -0.432 57.991 58.200 0.371 0.000 1.053 262 S CB -0.259 63.143 63.200 0.337 0.000 0.953 262 S HN 0.509 nan 8.310 nan 0.000 0.488 263 F N 3.380 123.447 119.950 0.195 0.000 2.771 263 F HA 0.524 5.051 4.527 0.000 0.000 0.365 263 F C 0.712 176.534 175.800 0.036 0.000 1.169 263 F CA 0.309 58.344 58.000 0.059 0.000 1.093 263 F CB 0.089 39.069 39.000 -0.032 0.000 1.363 263 F HN 0.847 nan 8.300 nan 0.000 0.496 264 G N 3.419 112.063 108.800 -0.262 0.000 2.583 264 G HA2 -0.257 3.703 3.960 0.000 0.000 0.292 264 G HA3 -0.257 3.703 3.960 0.000 0.000 0.292 264 G C 0.537 175.287 174.900 -0.250 0.000 1.203 264 G CA 0.111 45.039 45.100 -0.285 0.000 0.987 264 G HN 1.536 nan 8.290 nan 0.000 0.554 265 A N 0.670 123.325 122.820 -0.275 0.000 2.532 265 A HA 0.656 4.976 4.320 0.000 0.000 0.273 265 A C 0.943 178.438 177.584 -0.149 0.000 1.342 265 A CA 1.702 53.475 52.037 -0.440 0.000 0.929 265 A CB -0.733 18.078 19.000 -0.315 0.000 1.051 265 A HN 2.198 nan 8.150 nan 0.000 0.521 266 T N -3.703 110.898 114.554 0.079 0.000 2.903 266 T HA 0.540 4.890 4.350 0.000 0.000 0.299 266 T C -0.660 174.239 174.700 0.332 0.000 1.093 266 T CA -0.751 61.479 62.100 0.217 0.000 1.002 266 T CB 1.220 70.196 68.868 0.180 0.000 1.127 266 T HN 0.169 nan 8.240 nan 0.000 0.488 267 c N 2.829 121.591 118.600 0.269 0.000 2.329 267 c HA 0.915 5.485 4.570 0.000 0.000 0.329 267 c C 0.496 174.682 174.090 0.160 0.000 1.275 267 c CA -0.594 55.868 56.329 0.222 0.000 1.726 267 c CB -0.040 42.561 42.510 0.152 0.000 2.291 267 c HN 0.992 nan 8.230 nan 0.000 0.514 268 V N 1.410 121.421 119.914 0.162 0.000 3.130 268 V HA 0.656 4.776 4.120 0.000 0.000 0.310 268 V C 0.214 176.395 176.094 0.146 0.000 1.158 268 V CA -0.881 61.478 62.300 0.098 0.000 1.029 268 V CB 1.616 33.438 31.823 -0.002 0.000 1.057 268 V HN 0.677 nan 8.190 nan 0.000 0.436 269 K N 0.649 121.101 120.400 0.087 0.000 2.002 269 K HA 0.142 4.462 4.320 0.000 0.000 0.209 269 K C 0.406 177.108 176.600 0.170 0.000 1.048 269 K CA 1.625 57.984 56.287 0.120 0.000 0.930 269 K CB -0.189 32.341 32.500 0.049 0.000 0.714 269 K HN 0.614 nan 8.250 nan 0.000 0.438 270 K N -0.537 119.846 120.400 -0.028 0.000 2.477 270 K HA 0.307 4.627 4.320 0.000 0.000 0.255 270 K C -0.660 175.716 176.600 -0.374 0.000 0.952 270 K CA -0.798 55.333 56.287 -0.261 0.000 0.826 270 K CB 1.863 34.251 32.500 -0.187 0.000 1.331 270 K HN -0.037 nan 8.250 nan 0.000 0.437 271 c N 2.406 120.674 118.600 -0.554 0.000 2.703 271 c HA 0.197 4.767 4.570 0.000 0.000 0.411 271 c C -1.415 172.463 174.090 -0.353 0.000 1.290 271 c CA -0.460 55.623 56.329 -0.409 0.000 2.054 271 c CB -0.612 41.730 42.510 -0.280 0.000 2.732 271 c HN 0.558 nan 8.230 nan 0.000 0.650 272 P HA 0.227 nan 4.420 nan 0.000 0.286 272 P C -0.584 176.667 177.300 -0.082 0.000 1.293 272 P CA -0.443 62.450 63.100 -0.344 0.000 0.770 272 P CB 0.393 31.744 31.700 -0.582 0.000 1.206 273 R N 1.397 121.889 120.500 -0.014 0.000 2.389 273 R HA 0.153 4.493 4.340 0.000 0.000 0.295 273 R C 0.336 176.737 176.300 0.168 0.000 1.075 273 R CA -0.043 56.089 56.100 0.054 0.000 1.005 273 R CB -1.182 29.131 30.300 0.023 0.000 0.987 273 R HN 0.588 nan 8.270 nan 0.000 0.452 274 N N 0.244 119.023 118.700 0.130 0.000 2.979 274 N HA -0.210 4.530 4.740 0.000 0.000 0.234 274 N C -1.398 174.158 175.510 0.076 0.000 0.938 274 N CA 0.996 54.104 53.050 0.096 0.000 0.961 274 N CB -1.210 37.317 38.487 0.066 0.000 1.089 274 N HN 0.582 nan 8.380 nan 0.000 0.576 275 Y N -0.650 119.679 120.300 0.049 0.000 2.496 275 Y HA 0.653 5.203 4.550 0.000 0.000 0.331 275 Y C 0.644 176.573 175.900 0.047 0.000 1.140 275 Y CA -0.679 57.472 58.100 0.084 0.000 1.166 275 Y CB 1.350 39.909 38.460 0.165 0.000 1.249 275 Y HN -0.181 nan 8.280 nan 0.000 0.479 276 V N 2.774 122.800 119.914 0.187 0.000 2.532 276 V HA 0.381 4.501 4.120 0.000 0.000 0.295 276 V C -0.589 175.587 176.094 0.137 0.000 1.041 276 V CA -0.969 61.400 62.300 0.115 0.000 0.926 276 V CB 1.469 33.337 31.823 0.075 0.000 0.992 276 V HN 0.450 nan 8.190 nan 0.000 0.457 277 V N 3.870 123.835 119.914 0.085 0.000 2.407 277 V HA 0.419 4.539 4.120 0.000 0.000 0.278 277 V C 0.437 176.601 176.094 0.117 0.000 1.037 277 V CA -0.255 62.103 62.300 0.098 0.000 0.900 277 V CB 1.473 33.310 31.823 0.023 0.000 0.983 277 V HN 1.028 nan 8.190 nan 0.000 0.459 278 T N 2.221 116.872 114.554 0.162 0.000 2.936 278 T HA 0.235 4.585 4.350 0.000 0.000 0.282 278 T C 0.751 175.475 174.700 0.041 0.000 1.003 278 T CA -0.568 61.594 62.100 0.103 0.000 1.005 278 T CB 1.149 70.107 68.868 0.151 0.000 1.097 278 T HN 0.631 nan 8.240 nan 0.000 0.532 279 D N 0.108 120.430 120.400 -0.129 0.000 2.263 279 D HA -0.091 4.549 4.640 0.000 0.000 0.208 279 D C 1.252 177.404 176.300 -0.245 0.000 0.971 279 D CA 1.119 54.985 54.000 -0.223 0.000 0.867 279 D CB -0.052 40.535 40.800 -0.355 0.000 0.929 279 D HN 0.508 nan 8.370 nan 0.000 0.492 280 H N -0.389 118.717 119.070 0.060 0.000 2.538 280 H HA 0.307 4.863 4.556 0.000 0.000 0.286 280 H C 1.082 176.416 175.328 0.010 0.000 1.035 280 H CA 0.400 56.465 56.048 0.029 0.000 1.169 280 H CB -0.093 29.691 29.762 0.036 0.000 1.417 280 H HN 0.026 nan 8.280 nan 0.000 0.567 281 G N 2.331 111.180 108.800 0.082 0.000 2.372 281 G HA2 -0.252 3.708 3.960 0.000 0.000 0.297 281 G HA3 -0.252 3.708 3.960 0.000 0.000 0.297 281 G C 0.020 175.024 174.900 0.175 0.000 1.005 281 G CA 0.654 45.719 45.100 -0.059 0.000 1.173 281 G HN 0.622 nan 8.290 nan 0.000 0.511 282 S N -1.873 114.057 115.700 0.383 0.000 2.579 282 S HA 0.712 5.182 4.470 0.000 0.000 0.272 282 S C -0.311 174.501 174.600 0.354 0.000 1.141 282 S CA -0.507 57.912 58.200 0.365 0.000 0.843 282 S CB 2.051 65.412 63.200 0.268 0.000 1.122 282 S HN 1.004 nan 8.310 nan 0.000 0.468 283 c N 2.811 121.617 118.600 0.343 0.000 2.264 283 c HA 0.819 5.389 4.570 0.000 0.000 0.324 283 c C 0.567 174.881 174.090 0.373 0.000 1.267 283 c CA -0.663 55.875 56.329 0.347 0.000 1.618 283 c CB -0.557 42.193 42.510 0.399 0.000 2.278 283 c HN 0.858 nan 8.230 nan 0.000 0.499 284 V N 2.403 122.508 119.914 0.319 0.000 2.919 284 V HA 0.628 4.748 4.120 0.000 0.000 0.316 284 V C 0.510 176.716 176.094 0.186 0.000 1.077 284 V CA -0.753 61.694 62.300 0.244 0.000 0.977 284 V CB 1.589 33.513 31.823 0.168 0.000 1.039 284 V HN 0.819 nan 8.190 nan 0.000 0.441 285 R N 1.301 121.850 120.500 0.081 0.000 2.290 285 R HA 0.619 4.959 4.340 0.000 0.000 0.197 285 R C 0.350 176.634 176.300 -0.027 0.000 0.913 285 R CA 0.848 56.906 56.100 -0.069 0.000 1.040 285 R CB 1.004 31.241 30.300 -0.105 0.000 0.992 285 R HN 0.977 nan 8.270 nan 0.000 0.500 286 A N 0.028 122.864 122.820 0.026 0.000 2.540 286 A HA 0.433 4.753 4.320 0.000 0.000 0.297 286 A C -0.225 177.394 177.584 0.059 0.000 1.056 286 A CA -0.890 51.167 52.037 0.033 0.000 0.700 286 A CB 0.704 19.719 19.000 0.026 0.000 1.280 286 A HN 0.123 nan 8.150 nan 0.000 0.398 287 c N 0.603 119.241 118.600 0.065 0.000 2.749 287 c HA 0.745 5.315 4.570 0.000 0.000 0.296 287 c C 1.679 175.815 174.090 0.076 0.000 2.037 287 c CA 0.484 56.862 56.329 0.082 0.000 1.942 287 c CB 0.004 42.571 42.510 0.094 0.000 1.929 287 c HN 1.122 nan 8.230 nan 0.000 0.552 288 G N -1.021 107.829 108.800 0.082 0.000 2.511 288 G HA2 0.495 4.455 3.960 0.000 0.000 0.316 288 G HA3 0.495 4.455 3.960 0.000 0.000 0.316 288 G C 0.807 175.741 174.900 0.058 0.000 1.210 288 G CA 0.275 45.416 45.100 0.068 0.000 0.969 288 G HN 1.011 nan 8.290 nan 0.000 0.492 289 A N -0.870 121.975 122.820 0.042 0.000 1.917 289 A HA 0.009 4.330 4.320 0.000 0.000 0.219 289 A C 2.141 179.740 177.584 0.026 0.000 1.182 289 A CA 2.725 54.780 52.037 0.030 0.000 0.633 289 A CB -1.140 17.871 19.000 0.019 0.000 0.819 289 A HN 0.907 nan 8.150 nan 0.000 0.448 290 D N -0.818 119.600 120.400 0.029 0.000 2.234 290 D HA 0.272 4.912 4.640 0.000 0.000 0.205 290 D C 1.456 177.769 176.300 0.021 0.000 0.962 290 D CA 1.019 55.027 54.000 0.013 0.000 0.855 290 D CB -0.195 40.615 40.800 0.017 0.000 0.951 290 D HN 0.496 nan 8.370 nan 0.000 0.500 291 S N -1.520 114.229 115.700 0.081 0.000 2.671 291 S HA 0.667 5.137 4.470 0.000 0.000 0.272 291 S C 0.031 174.794 174.600 0.272 0.000 1.174 291 S CA -0.282 58.028 58.200 0.182 0.000 1.004 291 S CB 0.664 63.970 63.200 0.177 0.000 1.077 291 S HN 0.721 nan 8.310 nan 0.000 0.553 292 Y N -1.554 118.760 120.300 0.024 0.000 3.133 292 Y HA 0.718 5.268 4.550 0.000 0.000 0.279 292 Y C -1.187 174.727 175.900 0.024 0.000 1.930 292 Y CA -1.378 56.735 58.100 0.022 0.000 1.059 292 Y CB 0.874 39.346 38.460 0.020 0.000 1.966 292 Y HN 0.422 nan 8.280 nan 0.000 0.435 293 E N 1.421 121.515 120.200 -0.177 0.000 2.293 293 E HA 0.498 4.848 4.350 0.000 0.000 0.270 293 E C -1.755 174.616 176.600 -0.382 0.000 0.879 293 E CA -1.029 55.223 56.400 -0.247 0.000 0.756 293 E CB 3.333 32.987 29.700 -0.077 0.000 1.208 293 E HN 0.559 nan 8.360 nan 0.000 0.428 294 M N 2.063 121.489 119.600 -0.290 0.000 2.378 294 M HA 0.500 4.980 4.480 0.000 0.000 0.289 294 M C -0.780 175.452 176.300 -0.114 0.000 1.136 294 M CA 0.092 55.257 55.300 -0.224 0.000 0.917 294 M CB 1.683 34.124 32.600 -0.266 0.000 1.669 294 M HN 0.765 nan 8.290 nan 0.000 0.461 295 E N 1.254 121.409 120.200 -0.074 0.000 3.611 295 E HA 0.533 4.883 4.350 0.000 0.000 0.111 295 E C 0.344 176.928 176.600 -0.028 0.000 1.120 295 E CA 0.561 56.936 56.400 -0.043 0.000 0.766 295 E CB 0.257 29.939 29.700 -0.030 0.000 1.996 295 E HN 0.758 nan 8.360 nan 0.000 0.453 296 E N -0.547 119.644 120.200 -0.016 0.000 4.976 296 E HA -0.165 4.185 4.350 0.000 0.000 0.222 296 E C -0.701 175.895 176.600 -0.007 0.000 0.944 296 E CA 2.031 58.426 56.400 -0.008 0.000 1.778 296 E CB -0.981 28.715 29.700 -0.007 0.000 1.790 296 E HN 0.558 nan 8.360 nan 0.000 0.404 297 D N 0.050 120.443 120.400 -0.011 0.000 2.412 297 D HA 0.525 5.165 4.640 0.000 0.000 0.276 297 D C 0.654 176.948 176.300 -0.010 0.000 1.196 297 D CA 0.963 54.959 54.000 -0.008 0.000 0.905 297 D CB 0.413 41.210 40.800 -0.005 0.000 1.081 297 D HN 0.366 nan 8.370 nan 0.000 0.502 298 G N 0.209 109.003 108.800 -0.010 0.000 2.637 298 G HA2 0.230 4.191 3.960 0.000 0.000 0.211 298 G HA3 0.230 4.191 3.960 0.000 0.000 0.211 298 G C -0.575 174.314 174.900 -0.019 0.000 1.213 298 G CA -0.138 44.954 45.100 -0.013 0.000 1.207 298 G HN 0.760 nan 8.290 nan 0.000 0.559 299 V N -0.053 119.847 119.914 -0.023 0.000 2.962 299 V HA 1.007 5.127 4.120 0.000 0.000 0.313 299 V C 0.689 176.769 176.094 -0.023 0.000 1.099 299 V CA 0.396 62.681 62.300 -0.025 0.000 0.971 299 V CB 1.324 33.122 31.823 -0.042 0.000 1.028 299 V HN 2.240 nan 8.190 nan 0.000 0.430 300 R N 2.134 122.623 120.500 -0.017 0.000 2.473 300 R HA 0.588 4.928 4.340 0.000 0.000 0.315 300 R C 0.061 176.350 176.300 -0.018 0.000 0.972 300 R CA 0.619 56.705 56.100 -0.024 0.000 1.047 300 R CB -1.198 29.096 30.300 -0.012 0.000 0.932 300 R HN 2.239 nan 8.270 nan 0.000 0.411 301 K N 1.583 121.959 120.400 -0.040 0.000 2.375 301 K HA 0.673 4.993 4.320 0.000 0.000 0.249 301 K C -0.213 176.357 176.600 -0.051 0.000 0.942 301 K CA -0.139 56.135 56.287 -0.023 0.000 0.806 301 K CB 0.840 33.331 32.500 -0.015 0.000 1.227 301 K HN 0.880 nan 8.250 nan 0.000 0.430 302 c N 0.796 119.393 118.600 -0.005 0.000 2.553 302 c HA 0.810 5.380 4.570 0.000 0.000 0.345 302 c C 1.611 175.717 174.090 0.027 0.000 1.369 302 c CA -0.036 56.302 56.329 0.015 0.000 2.447 302 c CB 1.423 43.973 42.510 0.067 0.000 2.358 302 c HN 1.041 nan 8.230 nan 0.000 0.676 303 K N -0.057 120.420 120.400 0.129 0.000 2.706 303 K HA 0.441 4.762 4.320 0.000 0.000 0.298 303 K C -1.377 175.354 176.600 0.218 0.000 1.742 303 K CA 0.017 56.417 56.287 0.188 0.000 1.045 303 K CB 0.341 33.016 32.500 0.291 0.000 3.091 303 K HN 0.796 nan 8.250 nan 0.000 0.917 304 K N -0.004 120.575 120.400 0.298 0.000 2.768 304 K HA 0.313 4.633 4.320 0.000 0.000 0.283 304 K C -1.198 175.358 176.600 -0.073 0.000 1.078 304 K CA -0.172 56.174 56.287 0.099 0.000 0.920 304 K CB 1.151 33.691 32.500 0.067 0.000 1.390 304 K HN 0.667 nan 8.250 nan 0.000 0.389 308 P HA 0.543 nan 4.420 nan 0.000 0.255 308 P C 0.729 177.991 177.300 -0.064 0.000 1.427 308 P CA 0.275 63.341 63.100 -0.056 0.000 0.863 308 P CB -0.849 30.821 31.700 -0.050 0.000 1.444 309 c N 0.178 118.730 118.600 -0.079 0.000 2.431 309 c HA 0.383 4.953 4.570 0.000 0.000 0.397 309 c C 1.622 175.696 174.090 -0.027 0.000 1.436 309 c CA 0.318 56.605 56.329 -0.069 0.000 1.596 309 c CB -0.812 41.666 42.510 -0.053 0.000 2.550 309 c HN 0.802 nan 8.230 nan 0.000 0.596 310 R N 3.202 123.697 120.500 -0.008 0.000 2.539 310 R HA 0.585 4.925 4.340 0.000 0.000 0.275 310 R C 0.339 176.651 176.300 0.020 0.000 1.077 310 R CA 0.334 56.442 56.100 0.013 0.000 1.097 310 R CB -0.186 30.132 30.300 0.030 0.000 1.018 310 R HN 1.082 nan 8.270 nan 0.000 0.483 311 K N 1.148 121.562 120.400 0.023 0.000 2.412 311 K HA 0.470 4.790 4.320 0.000 0.000 0.284 311 K C -0.271 176.349 176.600 0.034 0.000 1.046 311 K CA 0.112 56.415 56.287 0.026 0.000 0.999 311 K CB 0.426 32.943 32.500 0.029 0.000 0.941 311 K HN 0.661 nan 8.250 nan 0.000 0.474 312 V N 3.260 123.191 119.914 0.028 0.000 2.334 312 V HA 0.269 4.389 4.120 0.000 0.000 0.281 312 V C -0.179 175.922 176.094 0.012 0.000 1.016 312 V CA -1.095 61.223 62.300 0.029 0.000 0.832 312 V CB 0.812 32.654 31.823 0.032 0.000 0.999 312 V HN 1.012 nan 8.190 nan 0.000 0.439 313 c N 4.568 123.173 118.600 0.008 0.000 2.391 313 c HA 0.501 5.071 4.570 0.000 0.000 0.339 313 c C 0.656 174.718 174.090 -0.047 0.000 1.205 313 c CA -1.133 55.166 56.329 -0.050 0.000 1.937 313 c CB 0.821 43.267 42.510 -0.108 0.000 2.341 313 c HN 0.807 nan 8.230 nan 0.000 0.516 314 N N 0.648 119.310 118.700 -0.064 0.000 2.371 314 N HA 0.413 5.154 4.740 0.000 0.000 0.243 314 N C 0.292 175.774 175.510 -0.047 0.000 1.287 314 N CA 0.356 53.402 53.050 -0.006 0.000 0.911 314 N CB 0.608 39.143 38.487 0.081 0.000 1.142 314 N HN 0.947 nan 8.380 nan 0.000 0.451 315 G N -0.254 108.549 108.800 0.004 0.000 2.509 315 G HA2 0.520 4.480 3.960 0.000 0.000 0.328 315 G HA3 0.520 4.480 3.960 0.000 0.000 0.328 315 G C -0.122 174.746 174.900 -0.054 0.000 1.194 315 G CA -0.518 44.584 45.100 0.004 0.000 0.967 315 G HN 0.370 nan 8.290 nan 0.000 0.488 316 I N 0.925 121.434 120.570 -0.101 0.000 2.826 316 I HA 0.278 4.448 4.170 0.000 0.000 0.295 316 I C 1.554 177.598 176.117 -0.122 0.000 1.213 316 I CA 2.165 63.376 61.300 -0.149 0.000 1.436 316 I CB 0.805 38.641 38.000 -0.273 0.000 1.348 316 I HN 1.036 nan 8.210 nan 0.000 0.570 317 G N 5.278 114.061 108.800 -0.029 0.000 2.391 317 G HA2 -0.157 3.803 3.960 0.000 0.000 0.204 317 G HA3 -0.157 3.803 3.960 0.000 0.000 0.204 317 G C 0.199 175.130 174.900 0.053 0.000 1.012 317 G CA 0.056 45.151 45.100 -0.007 0.000 0.651 317 G HN 0.752 nan 8.290 nan 0.000 0.494 318 I N -2.230 118.391 120.570 0.085 0.000 3.445 318 I HA 0.825 4.996 4.170 0.000 0.000 0.303 318 I C 1.385 177.575 176.117 0.122 0.000 1.129 318 I CA -0.386 60.960 61.300 0.077 0.000 0.989 318 I CB 1.386 39.417 38.000 0.051 0.000 1.314 318 I HN 1.670 nan 8.210 nan 0.000 0.488 319 G N 2.098 110.925 108.800 0.045 0.000 2.594 319 G HA2 -0.332 3.629 3.960 0.000 0.000 0.297 319 G HA3 -0.332 3.629 3.960 0.000 0.000 0.297 319 G C 0.490 175.312 174.900 -0.130 0.000 1.273 319 G CA 0.773 45.862 45.100 -0.018 0.000 0.974 319 G HN 1.069 nan 8.290 nan 0.000 0.552 320 E N 0.074 120.040 120.200 -0.389 0.000 2.515 320 E HA 0.107 4.457 4.350 0.000 0.000 0.201 320 E C 0.736 176.897 176.600 -0.732 0.000 1.071 320 E CA 1.200 57.211 56.400 -0.648 0.000 0.880 320 E CB -0.167 28.986 29.700 -0.912 0.000 0.828 320 E HN 0.481 nan 8.360 nan 0.000 0.540 321 F N 0.392 120.306 119.950 -0.060 0.000 2.881 321 F HA 0.387 4.914 4.527 0.000 0.000 0.343 321 F C 1.385 177.166 175.800 -0.033 0.000 1.233 321 F CA -0.949 57.036 58.000 -0.026 0.000 1.262 321 F CB 0.572 39.577 39.000 0.009 0.000 0.980 321 F HN -0.193 nan 8.300 nan 0.000 0.506 322 K N 0.987 121.431 120.400 0.074 0.000 2.063 322 K HA -0.127 4.193 4.320 0.000 0.000 0.208 322 K C 0.655 177.281 176.600 0.043 0.000 1.048 322 K CA 1.805 58.120 56.287 0.046 0.000 0.928 322 K CB -0.056 32.447 32.500 0.004 0.000 0.713 322 K HN 0.134 nan 8.250 nan 0.000 0.442 323 D N 0.325 120.748 120.400 0.040 0.000 2.755 323 D HA 0.134 4.774 4.640 0.000 0.000 0.257 323 D C -0.918 175.410 176.300 0.045 0.000 1.291 323 D CA 0.050 54.071 54.000 0.036 0.000 0.836 323 D CB 0.672 41.487 40.800 0.025 0.000 1.059 323 D HN -0.003 nan 8.370 nan 0.000 0.486 324 S N 0.612 116.350 115.700 0.064 0.000 2.429 324 S HA 0.280 4.750 4.470 0.000 0.000 0.302 324 S C 1.742 176.340 174.600 -0.003 0.000 1.115 324 S CA -0.579 57.665 58.200 0.073 0.000 1.095 324 S CB 1.828 65.139 63.200 0.185 0.000 0.987 324 S HN 0.213 nan 8.310 nan 0.000 0.474 325 L N 1.776 123.001 121.223 0.003 0.000 2.217 325 L HA 0.061 4.401 4.340 0.000 0.000 0.211 325 L C 1.278 178.130 176.870 -0.030 0.000 1.107 325 L CA 0.701 55.533 54.840 -0.014 0.000 0.783 325 L CB -0.097 41.980 42.059 0.030 0.000 0.919 325 L HN 0.659 nan 8.230 nan 0.000 0.442 326 S N -1.743 113.943 115.700 -0.023 0.000 2.661 326 S HA 0.388 4.859 4.470 0.000 0.000 0.268 326 S C -0.998 173.568 174.600 -0.057 0.000 1.162 326 S CA -0.815 57.375 58.200 -0.017 0.000 0.817 326 S CB 1.024 64.227 63.200 0.006 0.000 1.141 326 S HN -0.106 nan 8.310 nan 0.000 0.477 327 I N 4.080 124.586 120.570 -0.107 0.000 2.556 327 I HA 0.284 4.454 4.170 0.000 0.000 0.284 327 I C 0.192 176.220 176.117 -0.149 0.000 1.114 327 I CA 0.407 61.592 61.300 -0.192 0.000 1.418 327 I CB -0.260 37.572 38.000 -0.281 0.000 1.394 327 I HN 0.812 nan 8.210 nan 0.000 0.552 328 N N 3.928 122.582 118.700 -0.077 0.000 2.853 328 N HA 0.460 5.200 4.740 0.000 0.000 0.258 328 N C 0.252 175.745 175.510 -0.028 0.000 1.444 328 N CA -0.301 52.698 53.050 -0.085 0.000 0.837 328 N CB 0.833 39.297 38.487 -0.039 0.000 1.489 328 N HN 0.382 nan 8.380 nan 0.000 0.529 329 A N -0.010 122.785 122.820 -0.043 0.000 1.915 329 A HA -0.233 4.087 4.320 0.000 0.000 0.220 329 A C 1.789 179.396 177.584 0.038 0.000 1.198 329 A CA 2.822 54.853 52.037 -0.009 0.000 0.647 329 A CB -1.811 17.184 19.000 -0.009 0.000 0.825 329 A HN 0.798 nan 8.150 nan 0.000 0.456 330 T N 0.815 115.406 114.554 0.061 0.000 2.643 330 T HA -0.169 4.181 4.350 0.000 0.000 0.264 330 T C 1.701 176.495 174.700 0.157 0.000 1.045 330 T CA 1.838 63.994 62.100 0.093 0.000 1.155 330 T CB -0.582 68.346 68.868 0.100 0.000 0.863 330 T HN 0.925 nan 8.240 nan 0.000 0.420 331 N N 1.194 120.037 118.700 0.239 0.000 2.446 331 N HA 0.091 4.831 4.740 0.000 0.000 0.179 331 N C 1.668 177.452 175.510 0.457 0.000 1.054 331 N CA 0.263 53.578 53.050 0.442 0.000 0.905 331 N CB -0.789 38.110 38.487 0.686 0.000 0.973 331 N HN 0.404 nan 8.380 nan 0.000 0.448 332 I N 0.729 121.455 120.570 0.260 0.000 2.800 332 I HA -0.294 3.876 4.170 0.000 0.000 0.266 332 I C 1.982 178.256 176.117 0.263 0.000 1.249 332 I CA 1.116 62.554 61.300 0.230 0.000 1.458 332 I CB -0.013 38.008 38.000 0.035 0.000 1.093 332 I HN 0.354 nan 8.210 nan 0.000 0.466 333 K N -0.851 119.668 120.400 0.199 0.000 2.062 333 K HA -0.217 4.103 4.320 0.000 0.000 0.205 333 K C 2.052 178.711 176.600 0.098 0.000 1.051 333 K CA 1.203 57.547 56.287 0.095 0.000 0.941 333 K CB -0.602 31.898 32.500 0.001 0.000 0.719 333 K HN 0.332 nan 8.250 nan 0.000 0.440 334 H N 0.065 119.229 119.070 0.156 0.000 2.456 334 H HA -0.033 4.523 4.556 0.000 0.000 0.296 334 H C 0.610 175.886 175.328 -0.087 0.000 1.079 334 H CA 0.946 57.015 56.048 0.035 0.000 1.322 334 H CB -0.061 29.745 29.762 0.075 0.000 1.388 334 H HN 0.217 nan 8.280 nan 0.000 0.538 335 F N 2.441 122.491 119.950 0.166 0.000 2.703 335 F HA -0.000 4.527 4.527 0.000 0.000 0.299 335 F C 1.943 177.776 175.800 0.055 0.000 1.229 335 F CA -0.119 57.927 58.000 0.077 0.000 1.430 335 F CB -0.297 38.708 39.000 0.008 0.000 1.053 335 F HN 0.155 nan 8.300 nan 0.000 0.513 336 K N 0.974 121.466 120.400 0.155 0.000 2.063 336 K HA -0.398 3.922 4.320 0.000 0.000 0.225 336 K C 0.696 177.342 176.600 0.077 0.000 0.954 336 K CA 2.602 58.942 56.287 0.087 0.000 0.988 336 K CB -0.681 31.848 32.500 0.048 0.000 0.842 336 K HN 0.371 nan 8.250 nan 0.000 0.475 337 N N -0.506 118.236 118.700 0.071 0.000 2.604 337 N HA 0.181 4.921 4.740 0.000 0.000 0.284 337 N C -1.603 173.943 175.510 0.060 0.000 1.716 337 N CA -0.476 52.607 53.050 0.055 0.000 0.859 337 N CB 0.737 39.245 38.487 0.035 0.000 1.403 337 N HN 0.415 nan 8.380 nan 0.000 0.501 338 c N 0.001 118.653 118.600 0.087 0.000 2.652 338 c HA 0.328 4.898 4.570 0.000 0.000 0.412 338 c C 2.116 176.253 174.090 0.077 0.000 1.294 338 c CA -0.170 56.211 56.329 0.087 0.000 2.127 338 c CB 0.493 43.081 42.510 0.129 0.000 2.691 338 c HN 0.657 nan 8.230 nan 0.000 0.615 339 T N -2.007 112.586 114.554 0.065 0.000 2.990 339 T HA 0.158 4.508 4.350 0.000 0.000 0.249 339 T C 0.429 175.168 174.700 0.064 0.000 1.039 339 T CA 0.406 62.540 62.100 0.057 0.000 1.036 339 T CB 0.106 69.001 68.868 0.045 0.000 0.994 339 T HN 0.749 nan 8.240 nan 0.000 0.489 340 S N 0.818 116.559 115.700 0.068 0.000 2.548 340 S HA 0.643 5.114 4.470 0.000 0.000 0.276 340 S C -1.540 173.103 174.600 0.071 0.000 1.129 340 S CA -0.976 57.263 58.200 0.065 0.000 0.931 340 S CB 1.083 64.316 63.200 0.055 0.000 1.068 340 S HN 0.228 nan 8.310 nan 0.000 0.480 341 I N 3.678 124.291 120.570 0.071 0.000 2.339 341 I HA 0.333 4.503 4.170 0.000 0.000 0.290 341 I C 0.211 176.349 176.117 0.035 0.000 0.994 341 I CA -0.409 60.934 61.300 0.073 0.000 1.191 341 I CB 1.265 39.321 38.000 0.093 0.000 1.343 341 I HN 0.629 nan 8.210 nan 0.000 0.458 342 S N 5.258 120.974 115.700 0.027 0.000 2.642 342 S HA 0.687 5.157 4.470 0.000 0.000 0.309 342 S C 0.596 175.197 174.600 0.002 0.000 1.125 342 S CA -0.091 58.117 58.200 0.013 0.000 1.055 342 S CB 0.494 63.704 63.200 0.017 0.000 1.157 342 S HN 1.082 nan 8.310 nan 0.000 0.513 343 G N 3.244 112.033 108.800 -0.019 0.000 2.250 343 G HA2 0.007 3.967 3.960 0.000 0.000 0.252 343 G HA3 0.007 3.967 3.960 0.000 0.000 0.252 343 G C -2.206 172.621 174.900 -0.121 0.000 1.325 343 G CA -0.858 44.213 45.100 -0.048 0.000 1.091 343 G HN 0.480 nan 8.290 nan 0.000 0.476 344 D N 0.015 120.292 120.400 -0.205 0.000 2.374 344 D HA 0.645 5.285 4.640 0.000 0.000 0.239 344 D C -0.453 175.723 176.300 -0.206 0.000 0.991 344 D CA -0.388 53.361 54.000 -0.417 0.000 0.960 344 D CB 2.263 42.395 40.800 -1.113 0.000 1.284 344 D HN 0.380 nan 8.370 nan 0.000 0.512 345 L N 1.236 122.324 121.223 -0.225 0.000 2.325 345 L HA 0.320 4.661 4.340 0.000 0.000 0.281 345 L C -0.321 176.556 176.870 0.011 0.000 1.004 345 L CA -0.557 54.247 54.840 -0.060 0.000 0.823 345 L CB 1.269 43.303 42.059 -0.042 0.000 1.236 345 L HN 0.233 nan 8.230 nan 0.000 0.415 346 H N 5.010 124.012 119.070 -0.114 0.000 2.469 346 H HA 0.533 5.089 4.556 0.000 0.000 0.342 346 H C -0.749 174.585 175.328 0.011 0.000 1.115 346 H CA -0.766 55.273 56.048 -0.015 0.000 1.204 346 H CB 2.828 32.595 29.762 0.008 0.000 1.492 346 H HN 0.421 nan 8.280 nan 0.000 0.499 347 I N 4.973 125.661 120.570 0.196 0.000 2.542 347 I HA 0.159 4.329 4.170 0.000 0.000 0.278 347 I C -0.584 175.665 176.117 0.221 0.000 1.069 347 I CA -0.104 61.316 61.300 0.200 0.000 1.100 347 I CB 1.033 39.243 38.000 0.350 0.000 1.204 347 I HN 0.258 nan 8.210 nan 0.000 0.470 348 L N 6.597 127.915 121.223 0.159 0.000 2.358 348 L HA 0.517 4.857 4.340 0.000 0.000 0.268 348 L C -1.170 175.820 176.870 0.199 0.000 1.032 348 L CA -1.714 53.228 54.840 0.169 0.000 0.805 348 L CB 1.031 43.167 42.059 0.129 0.000 1.253 348 L HN 0.238 nan 8.230 nan 0.000 0.452 349 P HA -0.186 nan 4.420 nan 0.000 0.218 349 P C 1.589 179.012 177.300 0.206 0.000 1.146 349 P CA 1.047 64.314 63.100 0.278 0.000 0.813 349 P CB 0.322 32.132 31.700 0.184 0.000 0.778 350 V N 0.759 120.739 119.914 0.110 0.000 2.392 350 V HA -0.253 3.867 4.120 0.000 0.000 0.249 350 V C 2.519 178.605 176.094 -0.013 0.000 1.059 350 V CA 2.343 64.679 62.300 0.061 0.000 1.051 350 V CB -1.413 30.439 31.823 0.049 0.000 0.658 350 V HN 0.127 nan 8.190 nan 0.000 0.455 351 A N -0.617 122.126 122.820 -0.129 0.000 1.986 351 A HA -0.203 4.117 4.320 0.000 0.000 0.220 351 A C 1.908 179.205 177.584 -0.480 0.000 1.171 351 A CA 2.434 54.251 52.037 -0.366 0.000 0.640 351 A CB -0.798 17.836 19.000 -0.611 0.000 0.811 351 A HN 0.678 nan 8.150 nan 0.000 0.451 352 F N -1.441 118.520 119.950 0.017 0.000 2.619 352 F HA 0.159 4.686 4.527 0.000 0.000 0.293 352 F C 2.460 178.266 175.800 0.009 0.000 1.119 352 F CA 0.567 58.567 58.000 -0.001 0.000 1.445 352 F CB 0.033 39.027 39.000 -0.010 0.000 1.119 352 F HN 0.022 nan 8.300 nan 0.000 0.573 353 R N 0.437 121.029 120.500 0.152 0.000 2.210 353 R HA 0.277 4.618 4.340 0.000 0.000 0.203 353 R C 0.771 177.111 176.300 0.066 0.000 1.010 353 R CA 0.571 56.735 56.100 0.106 0.000 1.008 353 R CB -0.186 30.175 30.300 0.102 0.000 0.923 353 R HN 0.310 nan 8.270 nan 0.000 0.469 354 G N 1.603 110.428 108.800 0.041 0.000 2.758 354 G HA2 -0.230 3.730 3.960 0.000 0.000 0.686 354 G HA3 -0.230 3.730 3.960 0.000 0.000 0.686 354 G C -1.469 173.461 174.900 0.049 0.000 1.389 354 G CA -0.363 44.755 45.100 0.031 0.000 0.845 354 G HN 0.279 nan 8.290 nan 0.000 0.572 355 D N -0.761 119.670 120.400 0.052 0.000 2.686 355 D HA 0.638 5.278 4.640 0.000 0.000 0.249 355 D C 1.387 177.719 176.300 0.054 0.000 1.260 355 D CA 0.579 54.627 54.000 0.079 0.000 0.910 355 D CB 1.477 42.328 40.800 0.086 0.000 1.323 355 D HN 0.791 nan 8.370 nan 0.000 0.561 356 S N 2.848 118.566 115.700 0.031 0.000 2.344 356 S HA -0.186 4.284 4.470 0.000 0.000 0.217 356 S C 1.864 176.328 174.600 -0.226 0.000 1.033 356 S CA 0.706 58.834 58.200 -0.119 0.000 1.017 356 S CB -0.843 62.189 63.200 -0.279 0.000 0.941 356 S HN 0.509 nan 8.310 nan 0.000 0.430 357 F N 2.029 121.902 119.950 -0.127 0.000 2.323 357 F HA -0.045 4.482 4.527 0.000 0.000 0.301 357 F C 2.577 178.211 175.800 -0.277 0.000 1.060 357 F CA 1.336 59.230 58.000 -0.176 0.000 1.398 357 F CB -0.617 38.331 39.000 -0.088 0.000 1.075 357 F HN 0.326 nan 8.300 nan 0.000 0.540 358 T N -2.901 111.597 114.554 -0.094 0.000 3.043 358 T HA 0.145 4.495 4.350 0.000 0.000 0.272 358 T C -0.255 174.393 174.700 -0.086 0.000 0.990 358 T CA -0.078 61.959 62.100 -0.105 0.000 0.897 358 T CB -0.494 68.388 68.868 0.024 0.000 1.111 358 T HN 0.418 nan 8.240 nan 0.000 0.529 359 H N 0.770 119.860 119.070 0.033 0.000 2.756 359 H HA -0.114 4.442 4.556 0.000 0.000 0.315 359 H C -0.635 174.703 175.328 0.017 0.000 1.210 359 H CA 0.625 56.679 56.048 0.011 0.000 1.150 359 H CB -1.885 27.880 29.762 0.006 0.000 1.463 359 H HN 0.175 nan 8.280 nan 0.000 0.427 360 T N 1.960 116.574 114.554 0.100 0.000 2.812 360 T HA 0.355 4.705 4.350 0.000 0.000 0.282 360 T C -2.323 172.405 174.700 0.047 0.000 0.990 360 T CA -1.255 60.886 62.100 0.069 0.000 0.960 360 T CB 2.606 71.505 68.868 0.053 0.000 0.948 360 T HN 0.087 nan 8.240 nan 0.000 0.438 361 P HA 0.448 nan 4.420 nan 0.000 0.282 361 P C -2.846 174.460 177.300 0.010 0.000 1.259 361 P CA -2.177 60.938 63.100 0.024 0.000 0.826 361 P CB 0.046 31.759 31.700 0.021 0.000 1.064 362 P HA -0.008 nan 4.420 nan 0.000 0.269 362 P C -0.390 176.901 177.300 -0.015 0.000 1.205 362 P CA 0.323 63.430 63.100 0.012 0.000 0.780 362 P CB 0.181 31.905 31.700 0.040 0.000 0.858 363 L N 1.833 123.027 121.223 -0.050 0.000 2.307 363 L HA 0.359 4.700 4.340 0.000 0.000 0.284 363 L C -0.156 176.716 176.870 0.004 0.000 1.023 363 L CA -0.335 54.457 54.840 -0.080 0.000 0.810 363 L CB 0.999 42.909 42.059 -0.249 0.000 1.231 363 L HN 0.226 nan 8.230 nan 0.000 0.423 364 D N 6.204 126.602 120.400 -0.002 0.000 2.339 364 D HA 0.126 4.766 4.640 0.000 0.000 0.256 364 D C -1.803 174.505 176.300 0.013 0.000 1.214 364 D CA -1.425 52.582 54.000 0.013 0.000 0.877 364 D CB 1.923 42.719 40.800 -0.006 0.000 1.111 364 D HN 0.427 nan 8.370 nan 0.000 0.478 365 P HA -0.226 nan 4.420 nan 0.000 0.220 365 P C 1.127 178.377 177.300 -0.083 0.000 1.155 365 P CA 1.564 64.654 63.100 -0.018 0.000 0.880 365 P CB 0.207 31.852 31.700 -0.092 0.000 0.790 366 Q N -0.980 118.782 119.800 -0.063 0.000 2.234 366 Q HA -0.234 4.106 4.340 0.000 0.000 0.206 366 Q C 2.101 178.065 176.000 -0.060 0.000 0.980 366 Q CA 1.178 56.944 55.803 -0.062 0.000 0.869 366 Q CB -0.459 28.253 28.738 -0.043 0.000 0.912 366 Q HN 0.303 nan 8.270 nan 0.000 0.436 367 E N 0.997 121.165 120.200 -0.054 0.000 2.160 367 E HA -0.145 4.205 4.350 0.000 0.000 0.195 367 E C 1.643 178.197 176.600 -0.077 0.000 0.991 367 E CA 0.755 57.123 56.400 -0.053 0.000 0.810 367 E CB -0.147 29.525 29.700 -0.047 0.000 0.742 367 E HN 0.325 nan 8.360 nan 0.000 0.466 368 L N 0.759 121.912 121.223 -0.117 0.000 2.261 368 L HA -0.209 4.131 4.340 0.000 0.000 0.216 368 L C 1.467 178.256 176.870 -0.136 0.000 1.114 368 L CA 1.006 55.749 54.840 -0.161 0.000 0.777 368 L CB -0.390 41.506 42.059 -0.271 0.000 0.910 368 L HN 0.126 nan 8.230 nan 0.000 0.440 369 D N 0.180 120.528 120.400 -0.088 0.000 2.351 369 D HA -0.132 4.508 4.640 0.000 0.000 0.216 369 D C 2.159 178.429 176.300 -0.051 0.000 0.968 369 D CA 0.922 54.892 54.000 -0.050 0.000 0.899 369 D CB 0.016 40.807 40.800 -0.015 0.000 0.907 369 D HN 0.424 nan 8.370 nan 0.000 0.514 370 I N 0.502 121.040 120.570 -0.053 0.000 2.286 370 I HA -0.247 3.923 4.170 0.000 0.000 0.248 370 I C 2.097 178.194 176.117 -0.032 0.000 1.115 370 I CA 0.718 62.004 61.300 -0.023 0.000 1.392 370 I CB -0.147 37.854 38.000 0.002 0.000 1.065 370 I HN 0.001 nan 8.210 nan 0.000 0.418 371 L N 0.506 121.668 121.223 -0.101 0.000 2.450 371 L HA -0.160 4.180 4.340 0.000 0.000 0.224 371 L C 2.136 178.942 176.870 -0.107 0.000 1.149 371 L CA 0.828 55.587 54.840 -0.134 0.000 0.816 371 L CB -0.682 41.164 42.059 -0.356 0.000 0.932 371 L HN 0.199 nan 8.230 nan 0.000 0.449 372 K N 0.006 120.353 120.400 -0.089 0.000 2.442 372 K HA -0.138 4.182 4.320 0.000 0.000 0.199 372 K C 1.892 178.479 176.600 -0.022 0.000 1.044 372 K CA 1.686 57.935 56.287 -0.063 0.000 0.941 372 K CB -0.239 32.234 32.500 -0.044 0.000 0.759 372 K HN 0.521 nan 8.250 nan 0.000 0.472 373 T N -1.982 112.573 114.554 0.001 0.000 3.057 373 T HA 0.065 4.415 4.350 0.000 0.000 0.254 373 T C 0.849 175.573 174.700 0.040 0.000 1.094 373 T CA -0.280 61.832 62.100 0.021 0.000 1.088 373 T CB -0.042 68.844 68.868 0.031 0.000 0.934 373 T HN -0.192 nan 8.240 nan 0.000 0.497 374 V N 2.925 122.874 119.914 0.058 0.000 2.420 374 V HA 0.117 4.237 4.120 0.000 0.000 0.274 374 V C 1.180 177.323 176.094 0.082 0.000 1.003 374 V CA 0.308 62.664 62.300 0.093 0.000 1.092 374 V CB 0.051 31.964 31.823 0.150 0.000 1.002 374 V HN 0.435 nan 8.190 nan 0.000 0.473 375 K N 3.241 123.677 120.400 0.060 0.000 2.334 375 K HA 0.146 4.466 4.320 0.000 0.000 0.195 375 K C 0.607 177.229 176.600 0.037 0.000 1.045 375 K CA 0.331 56.643 56.287 0.040 0.000 1.004 375 K CB 0.633 33.152 32.500 0.030 0.000 0.837 375 K HN 0.917 nan 8.250 nan 0.000 0.510 376 E N 0.471 120.699 120.200 0.047 0.000 2.366 376 E HA 0.350 4.700 4.350 0.000 0.000 0.278 376 E C -1.324 175.298 176.600 0.036 0.000 0.923 376 E CA -0.726 55.695 56.400 0.035 0.000 0.761 376 E CB 1.610 31.330 29.700 0.033 0.000 1.231 376 E HN -0.078 nan 8.360 nan 0.000 0.443 377 I N 3.365 123.946 120.570 0.018 0.000 2.439 377 I HA 0.172 4.342 4.170 0.000 0.000 0.285 377 I C 1.178 177.294 176.117 -0.001 0.000 1.021 377 I CA -0.660 60.643 61.300 0.005 0.000 1.091 377 I CB 2.055 40.039 38.000 -0.026 0.000 1.242 377 I HN 0.896 nan 8.210 nan 0.000 0.439 378 T N 1.434 115.985 114.554 -0.005 0.000 2.904 378 T HA 0.013 4.363 4.350 0.000 0.000 0.267 378 T C 1.228 175.919 174.700 -0.015 0.000 1.059 378 T CA 0.933 63.025 62.100 -0.013 0.000 1.137 378 T CB 0.007 68.864 68.868 -0.019 0.000 0.879 378 T HN 0.648 nan 8.240 nan 0.000 0.467 379 G N 1.524 110.307 108.800 -0.028 0.000 3.311 379 G HA2 0.512 4.472 3.960 0.000 0.000 0.169 379 G HA3 0.512 4.472 3.960 0.000 0.000 0.169 379 G C -0.198 174.743 174.900 0.068 0.000 1.852 379 G CA -0.320 44.777 45.100 -0.005 0.000 1.010 379 G HN 0.628 nan 8.290 nan 0.000 0.530 380 F N -1.890 118.038 119.950 -0.037 0.000 2.620 380 F HA 0.777 5.305 4.527 0.000 0.000 0.320 380 F C -1.204 174.528 175.800 -0.113 0.000 1.069 380 F CA -1.833 56.124 58.000 -0.072 0.000 0.953 380 F CB 1.837 40.789 39.000 -0.080 0.000 1.322 380 F HN 0.359 nan 8.300 nan 0.000 0.479 381 L N 3.854 125.138 121.223 0.102 0.000 2.294 381 L HA 0.665 5.005 4.340 0.000 0.000 0.283 381 L C -1.718 175.163 176.870 0.019 0.000 1.015 381 L CA -0.871 53.923 54.840 -0.077 0.000 0.831 381 L CB 1.106 43.013 42.059 -0.254 0.000 1.217 381 L HN 0.801 nan 8.230 nan 0.000 0.420 382 L N 6.978 128.204 121.223 0.005 0.000 2.316 382 L HA 0.632 4.972 4.340 0.000 0.000 0.280 382 L C -1.234 175.626 176.870 -0.016 0.000 1.006 382 L CA -0.070 54.763 54.840 -0.013 0.000 0.836 382 L CB 1.070 43.116 42.059 -0.021 0.000 1.221 382 L HN 0.578 nan 8.230 nan 0.000 0.418 383 I N 5.429 125.981 120.570 -0.030 0.000 2.405 383 I HA 0.310 4.480 4.170 0.000 0.000 0.280 383 I C 0.478 176.623 176.117 0.047 0.000 1.027 383 I CA -0.099 61.222 61.300 0.034 0.000 1.161 383 I CB 1.449 39.421 38.000 -0.047 0.000 1.300 383 I HN 0.683 nan 8.210 nan 0.000 0.463 384 Q N 4.619 124.483 119.800 0.107 0.000 2.282 384 Q HA 0.460 4.800 4.340 0.000 0.000 0.206 384 Q C 0.172 176.267 176.000 0.160 0.000 0.878 384 Q CA -0.108 55.753 55.803 0.097 0.000 0.944 384 Q CB 1.299 30.087 28.738 0.084 0.000 1.100 384 Q HN 0.764 nan 8.270 nan 0.000 0.509 385 A N 0.327 123.307 122.820 0.265 0.000 2.589 385 A HA 0.593 4.913 4.320 0.000 0.000 0.296 385 A C -2.302 175.602 177.584 0.532 0.000 1.062 385 A CA -0.585 51.653 52.037 0.337 0.000 0.686 385 A CB 1.297 20.538 19.000 0.402 0.000 1.282 385 A HN 0.286 nan 8.150 nan 0.000 0.404 386 W N 1.545 122.807 121.300 -0.062 0.000 3.107 386 W HA 0.499 5.159 4.660 0.000 0.000 0.331 386 W C -2.977 173.191 176.519 -0.584 0.000 1.204 386 W CA -2.327 54.911 57.345 -0.177 0.000 1.184 386 W CB 2.047 31.487 29.460 -0.033 0.000 1.421 386 W HN 0.509 nan 8.180 nan 0.000 0.544 387 P HA -0.055 nan 4.420 nan 0.000 0.262 387 P C 0.317 177.382 177.300 -0.393 0.000 1.182 387 P CA 0.874 63.460 63.100 -0.856 0.000 0.761 387 P CB 0.739 32.020 31.700 -0.698 0.000 0.795 388 E N 1.892 121.907 120.200 -0.308 0.000 2.136 388 E HA -0.236 4.114 4.350 0.000 0.000 0.208 388 E C 0.727 177.283 176.600 -0.073 0.000 1.035 388 E CA 1.691 58.006 56.400 -0.140 0.000 0.838 388 E CB -0.457 29.176 29.700 -0.112 0.000 0.748 388 E HN 0.419 nan 8.360 nan 0.000 0.459 389 N N 0.829 119.477 118.700 -0.087 0.000 2.376 389 N HA 0.084 4.824 4.740 0.000 0.000 0.249 389 N C -0.718 174.778 175.510 -0.024 0.000 1.140 389 N CA 0.075 53.099 53.050 -0.042 0.000 0.870 389 N CB 0.439 38.900 38.487 -0.043 0.000 1.124 389 N HN 0.035 nan 8.380 nan 0.000 0.505 390 R N -0.059 120.443 120.500 0.004 0.000 2.310 390 R HA 0.230 4.570 4.340 0.000 0.000 0.324 390 R C 0.764 177.176 176.300 0.187 0.000 0.955 390 R CA -0.291 55.857 56.100 0.080 0.000 0.830 390 R CB 1.283 31.611 30.300 0.048 0.000 1.154 390 R HN -0.065 nan 8.270 nan 0.000 0.458 391 T N 1.479 116.117 114.554 0.139 0.000 2.803 391 T HA -0.145 4.205 4.350 0.000 0.000 0.269 391 T C 0.411 175.214 174.700 0.170 0.000 1.052 391 T CA 1.776 63.958 62.100 0.136 0.000 1.136 391 T CB -0.067 68.857 68.868 0.094 0.000 0.864 391 T HN 0.745 nan 8.240 nan 0.000 0.467 392 D N -1.339 119.193 120.400 0.221 0.000 2.825 392 D HA 0.168 4.808 4.640 0.000 0.000 0.327 392 D C -0.718 175.734 176.300 0.254 0.000 1.277 392 D CA -0.832 53.275 54.000 0.179 0.000 0.950 392 D CB 0.105 40.988 40.800 0.138 0.000 1.438 392 D HN 0.050 nan 8.370 nan 0.000 0.526 393 L N 1.163 122.415 121.223 0.048 0.000 2.934 393 L HA 0.232 4.572 4.340 0.000 0.000 0.233 393 L C 1.266 178.274 176.870 0.230 0.000 1.358 393 L CA -0.342 54.497 54.840 -0.002 0.000 1.233 393 L CB -0.951 40.933 42.059 -0.292 0.000 1.594 393 L HN 0.459 nan 8.230 nan 0.000 0.439 394 H N 2.019 121.235 119.070 0.243 0.000 2.390 394 H HA -0.244 4.312 4.556 0.000 0.000 0.298 394 H C 2.141 177.530 175.328 0.102 0.000 1.106 394 H CA 1.888 58.018 56.048 0.137 0.000 1.297 394 H CB 0.463 30.293 29.762 0.113 0.000 1.375 394 H HN 0.541 nan 8.280 nan 0.000 0.509 395 A N -0.696 122.249 122.820 0.208 0.000 2.131 395 A HA -0.120 4.200 4.320 0.000 0.000 0.220 395 A C 1.188 178.602 177.584 -0.283 0.000 1.158 395 A CA 1.326 53.332 52.037 -0.051 0.000 0.665 395 A CB -0.577 18.385 19.000 -0.063 0.000 0.795 395 A HN 0.456 nan 8.150 nan 0.000 0.460 396 F N -0.359 119.593 119.950 0.004 0.000 2.654 396 F HA 0.165 4.692 4.527 0.000 0.000 0.303 396 F C 1.571 177.264 175.800 -0.179 0.000 1.099 396 F CA 0.071 58.021 58.000 -0.084 0.000 1.270 396 F CB 0.040 38.974 39.000 -0.110 0.000 1.024 396 F HN 0.502 nan 8.300 nan 0.000 0.548 397 E N -0.885 119.248 120.200 -0.112 0.000 2.510 397 E HA -0.131 4.219 4.350 0.000 0.000 0.202 397 E C 0.733 177.228 176.600 -0.174 0.000 1.072 397 E CA 0.965 57.239 56.400 -0.210 0.000 0.883 397 E CB -0.259 29.238 29.700 -0.339 0.000 0.818 397 E HN 0.229 nan 8.360 nan 0.000 0.548 398 N N 0.374 119.013 118.700 -0.102 0.000 2.181 398 N HA 0.069 4.809 4.740 0.000 0.000 0.207 398 N C -0.143 175.345 175.510 -0.037 0.000 1.182 398 N CA -0.276 52.731 53.050 -0.072 0.000 0.893 398 N CB 0.457 38.914 38.487 -0.050 0.000 1.032 398 N HN 0.193 nan 8.380 nan 0.000 0.513 399 L N 2.454 123.673 121.223 -0.007 0.000 2.615 399 L HA -0.004 4.336 4.340 0.000 0.000 0.271 399 L C 1.079 177.915 176.870 -0.056 0.000 1.183 399 L CA 0.789 55.633 54.840 0.006 0.000 0.933 399 L CB 0.302 42.374 42.059 0.022 0.000 1.199 399 L HN 0.086 nan 8.230 nan 0.000 0.487 400 E N 4.190 124.374 120.200 -0.028 0.000 2.162 400 E HA 0.182 4.532 4.350 0.000 0.000 0.193 400 E C -0.415 176.179 176.600 -0.010 0.000 0.953 400 E CA 0.426 56.809 56.400 -0.029 0.000 0.849 400 E CB 0.403 30.098 29.700 -0.009 0.000 0.810 400 E HN 0.521 nan 8.360 nan 0.000 0.470 401 I N 0.883 121.455 120.570 0.004 0.000 2.582 401 I HA 0.286 4.456 4.170 0.000 0.000 0.292 401 I C -0.873 175.255 176.117 0.019 0.000 1.066 401 I CA -0.352 60.960 61.300 0.020 0.000 1.053 401 I CB 2.280 40.296 38.000 0.026 0.000 1.241 401 I HN -0.081 nan 8.210 nan 0.000 0.421 402 I N 5.674 126.265 120.570 0.036 0.000 2.439 402 I HA 0.402 4.572 4.170 0.000 0.000 0.283 402 I C 0.969 177.117 176.117 0.052 0.000 1.023 402 I CA -0.509 60.812 61.300 0.034 0.000 1.100 402 I CB 1.519 39.543 38.000 0.040 0.000 1.238 402 I HN 0.595 nan 8.210 nan 0.000 0.445 403 R N 3.674 124.194 120.500 0.034 0.000 2.200 403 R HA 0.096 4.436 4.340 0.000 0.000 0.208 403 R C 1.484 177.799 176.300 0.024 0.000 1.033 403 R CA 0.723 56.839 56.100 0.026 0.000 1.000 403 R CB 0.090 30.391 30.300 0.001 0.000 0.906 403 R HN 0.986 nan 8.270 nan 0.000 0.462 404 G N 1.525 110.349 108.800 0.040 0.000 2.168 404 G HA2 -0.332 3.629 3.960 0.000 0.000 0.257 404 G HA3 -0.332 3.629 3.960 0.000 0.000 0.257 404 G C 0.800 175.711 174.900 0.018 0.000 0.997 404 G CA 0.529 45.658 45.100 0.049 0.000 0.708 404 G HN 0.291 nan 8.290 nan 0.000 0.520 405 R N 0.015 120.497 120.500 -0.030 0.000 2.170 405 R HA -0.062 4.278 4.340 0.000 0.000 0.242 405 R C 1.177 177.452 176.300 -0.043 0.000 1.145 405 R CA 1.766 57.790 56.100 -0.127 0.000 0.984 405 R CB -0.437 29.738 30.300 -0.208 0.000 0.869 405 R HN 0.724 nan 8.270 nan 0.000 0.455 406 T N -0.849 113.743 114.554 0.062 0.000 2.893 406 T HA 0.591 4.941 4.350 0.000 0.000 0.291 406 T C -0.617 174.258 174.700 0.293 0.000 1.028 406 T CA -1.037 61.160 62.100 0.161 0.000 0.995 406 T CB 2.936 71.913 68.868 0.182 0.000 1.051 406 T HN -0.116 nan 8.240 nan 0.000 0.470 407 K N 1.061 121.565 120.400 0.173 0.000 2.435 407 K HA 0.492 4.813 4.320 0.000 0.000 0.251 407 K C -0.873 175.399 176.600 -0.546 0.000 0.954 407 K CA -1.066 55.149 56.287 -0.119 0.000 0.820 407 K CB 2.392 34.809 32.500 -0.138 0.000 1.292 407 K HN 0.557 nan 8.250 nan 0.000 0.436 408 Q N 2.073 121.115 119.800 -1.263 0.000 2.311 408 Q HA -0.019 4.321 4.340 0.000 0.000 0.272 408 Q C -0.466 175.298 176.000 -0.393 0.000 1.012 408 Q CA 0.926 56.045 55.803 -1.140 0.000 0.891 408 Q CB 0.030 28.023 28.738 -1.242 0.000 1.201 408 Q HN 0.621 nan 8.270 nan 0.000 0.391 409 H N 2.830 121.806 119.070 -0.157 0.000 2.921 409 H HA -0.241 4.315 4.556 0.000 0.000 0.281 409 H C 1.040 176.307 175.328 -0.101 0.000 1.165 409 H CA 1.479 57.485 56.048 -0.070 0.000 1.151 409 H CB -1.813 27.952 29.762 0.005 0.000 1.311 409 H HN 1.041 nan 8.280 nan 0.000 0.361 410 G N -0.513 108.268 108.800 -0.032 0.000 2.212 410 G HA2 -0.440 3.520 3.960 0.000 0.000 0.266 410 G HA3 -0.440 3.520 3.960 0.000 0.000 0.266 410 G C 0.919 175.725 174.900 -0.156 0.000 0.978 410 G CA 1.474 46.533 45.100 -0.068 0.000 0.632 410 G HN 0.656 nan 8.290 nan 0.000 0.537 411 Q N -1.176 118.475 119.800 -0.248 0.000 2.511 411 Q HA 0.470 4.810 4.340 0.000 0.000 0.236 411 Q C 0.302 175.879 176.000 -0.705 0.000 0.893 411 Q CA -0.160 55.319 55.803 -0.540 0.000 0.947 411 Q CB 0.445 28.691 28.738 -0.820 0.000 1.110 411 Q HN 0.413 nan 8.270 nan 0.000 0.591 412 F N 0.647 120.450 119.950 -0.245 0.000 2.404 412 F HA 0.333 4.860 4.527 0.000 0.000 0.339 412 F C 1.158 176.785 175.800 -0.289 0.000 1.105 412 F CA -0.412 57.430 58.000 -0.264 0.000 1.087 412 F CB 1.749 40.584 39.000 -0.275 0.000 1.143 412 F HN -0.032 nan 8.300 nan 0.000 0.491 413 S N 2.026 117.737 115.700 0.018 0.000 2.475 413 S HA 0.221 4.691 4.470 0.000 0.000 0.224 413 S C -0.266 174.399 174.600 0.109 0.000 1.042 413 S CA 0.139 58.379 58.200 0.067 0.000 0.935 413 S CB 0.083 63.314 63.200 0.051 0.000 0.801 413 S HN 0.462 nan 8.310 nan 0.000 0.509 414 L N 1.683 122.949 121.223 0.072 0.000 2.439 414 L HA 0.796 5.136 4.340 0.000 0.000 0.270 414 L C -1.248 175.599 176.870 -0.038 0.000 0.972 414 L CA -0.358 54.496 54.840 0.022 0.000 0.836 414 L CB 1.441 43.522 42.059 0.037 0.000 1.255 414 L HN 0.049 nan 8.230 nan 0.000 0.404 415 A N 5.085 127.851 122.820 -0.089 0.000 2.410 415 A HA 0.738 5.058 4.320 0.000 0.000 0.289 415 A C -1.476 176.022 177.584 -0.144 0.000 1.200 415 A CA -0.450 51.484 52.037 -0.172 0.000 0.751 415 A CB 1.238 20.088 19.000 -0.250 0.000 1.161 415 A HN 0.451 nan 8.150 nan 0.000 0.459 416 V N 4.244 124.074 119.914 -0.139 0.000 2.304 416 V HA 0.527 4.647 4.120 0.000 0.000 0.278 416 V C -0.024 176.013 176.094 -0.096 0.000 1.018 416 V CA -0.363 61.871 62.300 -0.109 0.000 0.814 416 V CB 0.854 32.621 31.823 -0.092 0.000 1.021 416 V HN 1.018 nan 8.190 nan 0.000 0.440 417 V N 1.853 121.720 119.914 -0.078 0.000 2.962 417 V HA 0.811 4.931 4.120 0.000 0.000 0.313 417 V C 0.434 176.516 176.094 -0.021 0.000 1.099 417 V CA -0.299 61.964 62.300 -0.063 0.000 0.971 417 V CB 1.835 33.603 31.823 -0.091 0.000 1.028 417 V HN 1.360 nan 8.190 nan 0.000 0.430 418 S N 1.651 117.342 115.700 -0.015 0.000 3.549 418 S HA -0.176 4.294 4.470 0.000 0.000 0.366 418 S C -0.221 174.396 174.600 0.027 0.000 1.012 418 S CA 1.495 59.699 58.200 0.006 0.000 1.141 418 S CB -2.706 60.499 63.200 0.009 0.000 0.910 418 S HN 1.127 nan 8.310 nan 0.000 0.471 419 L N -0.402 120.839 121.223 0.029 0.000 2.397 419 L HA 0.614 4.954 4.340 0.000 0.000 0.266 419 L C 1.243 178.143 176.870 0.050 0.000 1.040 419 L CA -1.188 53.684 54.840 0.054 0.000 0.800 419 L CB 0.394 42.485 42.059 0.053 0.000 1.324 419 L HN 0.078 nan 8.230 nan 0.000 0.469 420 N N 0.433 119.174 118.700 0.069 0.000 2.204 420 N HA 0.228 4.969 4.740 0.000 0.000 0.219 420 N C -0.068 175.491 175.510 0.081 0.000 1.151 420 N CA -0.195 52.892 53.050 0.061 0.000 0.867 420 N CB 0.147 38.663 38.487 0.049 0.000 1.043 420 N HN 0.461 nan 8.380 nan 0.000 0.516 421 I N -0.920 119.707 120.570 0.096 0.000 2.892 421 I HA 0.071 4.241 4.170 0.000 0.000 0.287 421 I C 1.407 177.589 176.117 0.108 0.000 1.205 421 I CA 0.052 61.419 61.300 0.112 0.000 1.409 421 I CB 0.722 38.765 38.000 0.071 0.000 1.367 421 I HN -0.087 nan 8.210 nan 0.000 0.597 422 T N 0.271 114.907 114.554 0.135 0.000 3.044 422 T HA 0.222 4.572 4.350 0.000 0.000 0.250 422 T C 0.611 175.481 174.700 0.283 0.000 1.081 422 T CA 0.332 62.534 62.100 0.170 0.000 1.040 422 T CB -0.300 68.668 68.868 0.166 0.000 0.962 422 T HN 0.897 nan 8.240 nan 0.000 0.506 423 S N -0.673 115.175 115.700 0.246 0.000 2.625 423 S HA 0.634 5.104 4.470 0.000 0.000 0.271 423 S C 0.325 175.038 174.600 0.188 0.000 1.161 423 S CA -1.029 57.345 58.200 0.289 0.000 0.820 423 S CB 1.190 64.440 63.200 0.084 0.000 1.137 423 S HN 0.063 nan 8.310 nan 0.000 0.470 424 L N 0.787 122.147 121.223 0.228 0.000 2.102 424 L HA 0.321 4.661 4.340 0.000 0.000 0.202 424 L C 2.246 179.175 176.870 0.098 0.000 1.076 424 L CA 1.082 56.035 54.840 0.189 0.000 0.761 424 L CB -0.977 41.303 42.059 0.369 0.000 0.921 424 L HN 1.223 nan 8.230 nan 0.000 0.444 425 G N 0.128 109.003 108.800 0.126 0.000 2.179 425 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 425 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 425 G C 0.492 175.275 174.900 -0.195 0.000 0.977 425 G CA 0.060 45.172 45.100 0.020 0.000 0.641 425 G HN 0.241 nan 8.290 nan 0.000 0.533 426 L N 1.121 122.088 121.223 -0.427 0.000 2.679 426 L HA 0.194 4.534 4.340 0.000 0.000 0.241 426 L C 2.255 178.232 176.870 -1.488 0.000 1.441 426 L CA -0.251 54.053 54.840 -0.894 0.000 1.181 426 L CB -0.314 41.141 42.059 -1.006 0.000 1.451 426 L HN 0.226 nan 8.230 nan 0.000 0.446 427 R N -0.224 119.809 120.500 -0.779 0.000 2.127 427 R HA -0.123 4.217 4.340 0.000 0.000 0.238 427 R C 1.780 177.874 176.300 -0.343 0.000 1.134 427 R CA 1.480 57.283 56.100 -0.495 0.000 0.975 427 R CB -0.035 30.151 30.300 -0.189 0.000 0.865 427 R HN 0.459 nan 8.270 nan 0.000 0.447 428 S N 0.313 115.814 115.700 -0.332 0.000 2.517 428 S HA 0.067 4.537 4.470 0.000 0.000 0.214 428 S C 0.324 174.819 174.600 -0.175 0.000 0.991 428 S CA -0.448 57.642 58.200 -0.184 0.000 0.906 428 S CB 0.229 63.353 63.200 -0.126 0.000 0.789 428 S HN 0.087 nan 8.310 nan 0.000 0.513 429 L N 3.190 124.220 121.223 -0.322 0.000 2.742 429 L HA 0.076 4.416 4.340 0.000 0.000 0.275 429 L C 0.646 177.500 176.870 -0.027 0.000 1.141 429 L CA 0.748 55.462 54.840 -0.210 0.000 0.987 429 L CB -0.039 41.795 42.059 -0.376 0.000 1.319 429 L HN -0.028 nan 8.230 nan 0.000 0.478 430 K N 2.824 123.228 120.400 0.007 0.000 2.391 430 K HA 0.236 4.556 4.320 0.000 0.000 0.197 430 K C -0.099 176.533 176.600 0.053 0.000 1.087 430 K CA 0.095 56.407 56.287 0.042 0.000 1.012 430 K CB 0.550 33.064 32.500 0.024 0.000 0.925 430 K HN 0.620 nan 8.250 nan 0.000 0.547 431 E N 1.090 121.329 120.200 0.064 0.000 2.311 431 E HA 0.249 4.599 4.350 0.000 0.000 0.281 431 E C -1.412 175.265 176.600 0.127 0.000 0.905 431 E CA -0.389 56.066 56.400 0.091 0.000 0.778 431 E CB 1.405 31.146 29.700 0.069 0.000 1.240 431 E HN 0.005 nan 8.360 nan 0.000 0.410 432 I N 4.468 125.160 120.570 0.202 0.000 2.621 432 I HA 0.120 4.290 4.170 0.000 0.000 0.276 432 I C 1.120 177.373 176.117 0.227 0.000 1.118 432 I CA -0.313 61.131 61.300 0.239 0.000 1.159 432 I CB 1.154 39.381 38.000 0.378 0.000 1.357 432 I HN 0.515 nan 8.210 nan 0.000 0.513 433 S N 2.620 118.400 115.700 0.133 0.000 2.408 433 S HA -0.245 4.225 4.470 0.000 0.000 0.241 433 S C 0.580 175.221 174.600 0.069 0.000 1.080 433 S CA 1.872 60.128 58.200 0.093 0.000 1.109 433 S CB -0.182 63.049 63.200 0.053 0.000 0.966 433 S HN 0.832 nan 8.310 nan 0.000 0.449 434 D N -2.627 117.797 120.400 0.041 0.000 2.671 434 D HA 0.501 5.141 4.640 0.000 0.000 0.273 434 D C -0.507 175.758 176.300 -0.060 0.000 1.264 434 D CA 0.769 54.752 54.000 -0.029 0.000 0.788 434 D CB 1.043 41.835 40.800 -0.014 0.000 1.324 434 D HN 0.464 nan 8.370 nan 0.000 0.424 435 G N 0.939 109.654 108.800 -0.141 0.000 2.690 435 G HA2 0.092 4.052 3.960 0.000 0.000 0.686 435 G HA3 0.092 4.052 3.960 0.000 0.000 0.686 435 G C -1.090 173.663 174.900 -0.244 0.000 1.277 435 G CA -0.347 44.650 45.100 -0.172 0.000 0.799 435 G HN 0.544 nan 8.290 nan 0.000 0.613 436 D N -1.139 119.090 120.400 -0.286 0.000 2.340 436 D HA 0.597 5.237 4.640 0.000 0.000 0.251 436 D C 0.288 176.609 176.300 0.035 0.000 1.080 436 D CA -0.160 53.703 54.000 -0.228 0.000 0.971 436 D CB 1.781 42.361 40.800 -0.367 0.000 1.137 436 D HN 0.452 nan 8.370 nan 0.000 0.475 437 V N 1.774 121.729 119.914 0.069 0.000 2.409 437 V HA 0.410 4.530 4.120 0.000 0.000 0.291 437 V C -0.148 175.921 176.094 -0.041 0.000 1.020 437 V CA -0.740 61.566 62.300 0.010 0.000 0.848 437 V CB 1.653 33.391 31.823 -0.141 0.000 0.990 437 V HN 0.382 nan 8.190 nan 0.000 0.430 438 I N 6.362 126.877 120.570 -0.091 0.000 2.447 438 I HA 0.585 4.755 4.170 0.000 0.000 0.287 438 I C -1.126 174.857 176.117 -0.223 0.000 1.023 438 I CA -0.562 60.619 61.300 -0.198 0.000 1.083 438 I CB 1.269 39.029 38.000 -0.400 0.000 1.245 438 I HN 0.571 nan 8.210 nan 0.000 0.434 439 I N 7.787 128.237 120.570 -0.200 0.000 2.537 439 I HA 0.288 4.458 4.170 0.000 0.000 0.276 439 I C -0.491 175.564 176.117 -0.103 0.000 1.063 439 I CA -0.130 61.086 61.300 -0.141 0.000 1.144 439 I CB 1.195 39.121 38.000 -0.122 0.000 1.252 439 I HN 0.572 nan 8.210 nan 0.000 0.480 440 S N 2.245 117.884 115.700 -0.102 0.000 2.599 440 S HA 0.802 5.272 4.470 0.000 0.000 0.287 440 S C 0.621 175.187 174.600 -0.057 0.000 1.105 440 S CA -0.134 58.020 58.200 -0.077 0.000 0.899 440 S CB 2.078 65.221 63.200 -0.094 0.000 1.100 440 S HN 0.974 nan 8.310 nan 0.000 0.482 441 G N 1.352 110.129 108.800 -0.039 0.000 2.179 441 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 441 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 441 G C -0.327 174.566 174.900 -0.013 0.000 1.010 441 G CA 0.025 45.110 45.100 -0.026 0.000 0.736 441 G HN 0.789 nan 8.290 nan 0.000 0.513 442 N N 0.982 119.676 118.700 -0.009 0.000 3.105 442 N HA 0.177 4.917 4.740 0.000 0.000 0.256 442 N C 1.723 177.239 175.510 0.010 0.000 1.174 442 N CA 0.344 53.398 53.050 0.006 0.000 1.030 442 N CB 0.850 39.345 38.487 0.012 0.000 1.305 442 N HN 0.770 nan 8.380 nan 0.000 0.509 443 K N 0.585 120.990 120.400 0.008 0.000 2.189 443 K HA -0.180 4.140 4.320 0.000 0.000 0.207 443 K C 0.284 176.889 176.600 0.008 0.000 1.046 443 K CA 1.437 57.728 56.287 0.006 0.000 0.928 443 K CB 0.068 32.572 32.500 0.006 0.000 0.720 443 K HN 0.175 nan 8.250 nan 0.000 0.458 444 N N 0.430 119.142 118.700 0.020 0.000 2.187 444 N HA 0.061 4.801 4.740 0.000 0.000 0.212 444 N C -0.513 175.018 175.510 0.036 0.000 1.152 444 N CA -0.257 52.808 53.050 0.025 0.000 0.872 444 N CB 0.402 38.911 38.487 0.037 0.000 1.025 444 N HN 0.110 nan 8.380 nan 0.000 0.514 445 L N 1.160 122.406 121.223 0.038 0.000 2.361 445 L HA 0.111 4.451 4.340 0.000 0.000 0.278 445 L C 0.717 177.597 176.870 0.016 0.000 1.113 445 L CA 0.222 55.101 54.840 0.065 0.000 0.849 445 L CB 0.495 42.595 42.059 0.068 0.000 1.155 445 L HN 0.018 nan 8.230 nan 0.000 0.452 446 c N 4.346 122.934 118.600 -0.021 0.000 3.228 446 c HA 0.229 4.799 4.570 0.000 0.000 0.290 446 c C 1.103 174.912 174.090 -0.470 0.000 1.301 446 c CA -0.153 55.999 56.329 -0.296 0.000 1.703 446 c CB -0.724 41.459 42.510 -0.545 0.000 2.141 446 c HN 0.910 nan 8.230 nan 0.000 0.656 447 Y N -0.180 120.151 120.300 0.052 0.000 2.430 447 Y HA 0.382 4.932 4.550 0.000 0.000 0.248 447 Y C 2.271 178.185 175.900 0.024 0.000 1.108 447 Y CA 0.448 58.563 58.100 0.025 0.000 1.264 447 Y CB -0.951 37.520 38.460 0.019 0.000 1.172 447 Y HN 0.115 nan 8.280 nan 0.000 0.520 448 A N 1.524 124.475 122.820 0.219 0.000 1.893 448 A HA -0.346 3.974 4.320 0.000 0.000 0.222 448 A C 2.016 179.762 177.584 0.269 0.000 1.309 448 A CA 2.608 54.815 52.037 0.283 0.000 0.681 448 A CB -0.934 18.209 19.000 0.239 0.000 0.842 448 A HN 0.499 nan 8.150 nan 0.000 0.468 449 N N -0.518 118.278 118.700 0.161 0.000 2.573 449 N HA -0.100 4.640 4.740 0.000 0.000 0.187 449 N C 1.679 177.212 175.510 0.040 0.000 1.107 449 N CA 1.627 54.757 53.050 0.133 0.000 0.918 449 N CB -0.478 38.048 38.487 0.065 0.000 0.966 449 N HN 0.833 nan 8.380 nan 0.000 0.448 450 T N -1.760 112.779 114.554 -0.026 0.000 3.023 450 T HA 0.086 4.436 4.350 0.000 0.000 0.266 450 T C 0.993 175.551 174.700 -0.236 0.000 1.093 450 T CA 0.162 62.202 62.100 -0.099 0.000 1.129 450 T CB -0.073 68.753 68.868 -0.070 0.000 0.899 450 T HN -0.025 nan 8.240 nan 0.000 0.491 451 I N 2.850 123.177 120.570 -0.404 0.000 2.474 451 I HA 0.271 4.442 4.170 0.000 0.000 0.287 451 I C 0.345 176.091 176.117 -0.619 0.000 1.048 451 I CA -0.738 60.109 61.300 -0.755 0.000 1.383 451 I CB 0.557 37.667 38.000 -1.483 0.000 1.412 451 I HN 0.044 nan 8.210 nan 0.000 0.531 452 N N 5.519 123.918 118.700 -0.502 0.000 2.602 452 N HA 0.100 4.840 4.740 0.000 0.000 0.238 452 N C 0.256 175.542 175.510 -0.373 0.000 1.084 452 N CA -0.396 52.478 53.050 -0.294 0.000 0.952 452 N CB 0.244 38.611 38.487 -0.199 0.000 1.244 452 N HN 0.505 nan 8.380 nan 0.000 0.512 453 W N 2.494 123.622 121.300 -0.286 0.000 2.374 453 W HA -0.013 4.647 4.660 0.000 0.000 0.288 453 W C 1.875 177.843 176.519 -0.919 0.000 1.218 453 W CA 0.422 57.472 57.345 -0.491 0.000 1.245 453 W CB -0.013 29.207 29.460 -0.399 0.000 1.126 453 W HN 0.453 nan 8.180 nan 0.000 0.545 454 K N 0.423 120.571 120.400 -0.419 0.000 2.160 454 K HA -0.240 4.080 4.320 0.000 0.000 0.206 454 K C 1.799 178.257 176.600 -0.238 0.000 1.047 454 K CA 1.515 57.608 56.287 -0.324 0.000 0.930 454 K CB -0.263 32.244 32.500 0.012 0.000 0.720 454 K HN -0.128 nan 8.250 nan 0.000 0.450 455 K N 0.974 121.250 120.400 -0.208 0.000 2.515 455 K HA -0.008 4.312 4.320 0.000 0.000 0.196 455 K C 1.242 177.775 176.600 -0.111 0.000 1.038 455 K CA 0.683 56.895 56.287 -0.124 0.000 0.967 455 K CB 0.186 32.611 32.500 -0.125 0.000 0.780 455 K HN 0.121 nan 8.250 nan 0.000 0.483 456 L N -0.544 120.560 121.223 -0.199 0.000 2.609 456 L HA 0.251 4.591 4.340 0.000 0.000 0.230 456 L C -0.114 176.817 176.870 0.102 0.000 1.087 456 L CA -0.484 54.319 54.840 -0.061 0.000 0.874 456 L CB -0.008 42.031 42.059 -0.035 0.000 1.114 456 L HN -0.064 nan 8.230 nan 0.000 0.488 457 F N 0.676 120.688 119.950 0.105 0.000 2.450 457 F HA 0.375 4.902 4.527 0.000 0.000 0.339 457 F C 1.346 177.177 175.800 0.053 0.000 1.146 457 F CA -0.832 57.217 58.000 0.081 0.000 1.267 457 F CB 0.405 39.450 39.000 0.076 0.000 1.178 457 F HN -0.179 nan 8.300 nan 0.000 0.585 458 G N 0.357 109.304 108.800 0.246 0.000 4.299 458 G HA2 0.374 4.334 3.960 0.000 0.000 0.290 458 G HA3 0.374 4.334 3.960 0.000 0.000 0.290 458 G C -0.506 174.442 174.900 0.079 0.000 1.019 458 G CA -0.149 45.030 45.100 0.132 0.000 0.790 458 G HN 0.617 nan 8.290 nan 0.000 0.452 459 T N 0.213 114.805 114.554 0.063 0.000 2.982 459 T HA 0.452 4.802 4.350 0.000 0.000 0.321 459 T C -0.139 174.548 174.700 -0.021 0.000 1.229 459 T CA -0.385 61.719 62.100 0.006 0.000 1.044 459 T CB 1.880 70.732 68.868 -0.025 0.000 1.184 459 T HN 0.014 nan 8.240 nan 0.000 0.477 460 S N 0.734 116.422 115.700 -0.020 0.000 2.584 460 S HA 0.459 4.929 4.470 0.000 0.000 0.270 460 S C 1.585 176.140 174.600 -0.073 0.000 1.346 460 S CA 0.736 58.920 58.200 -0.027 0.000 1.018 460 S CB 0.411 63.600 63.200 -0.019 0.000 0.899 460 S HN 1.412 nan 8.310 nan 0.000 0.542 461 G N 0.865 109.621 108.800 -0.073 0.000 2.212 461 G HA2 -0.262 3.698 3.960 0.000 0.000 0.266 461 G HA3 -0.262 3.698 3.960 0.000 0.000 0.266 461 G C -0.028 174.754 174.900 -0.197 0.000 0.978 461 G CA 0.145 45.179 45.100 -0.109 0.000 0.632 461 G HN 0.674 nan 8.290 nan 0.000 0.537 462 Q N 0.772 120.386 119.800 -0.309 0.000 2.311 462 Q HA 0.433 4.773 4.340 0.000 0.000 0.272 462 Q C 0.594 176.259 176.000 -0.559 0.000 1.012 462 Q CA 0.786 56.199 55.803 -0.650 0.000 0.891 462 Q CB 0.497 28.484 28.738 -1.252 0.000 1.201 462 Q HN 0.744 nan 8.270 nan 0.000 0.391 463 K N -0.377 119.783 120.400 -0.401 0.000 2.466 463 K HA 0.669 4.989 4.320 0.000 0.000 0.260 463 K C -0.802 175.801 176.600 0.004 0.000 1.011 463 K CA -0.929 55.310 56.287 -0.081 0.000 0.871 463 K CB 1.532 34.000 32.500 -0.054 0.000 1.404 463 K HN 0.517 nan 8.250 nan 0.000 0.450 464 T N -1.489 113.113 114.554 0.079 0.000 2.942 464 T HA 0.526 4.876 4.350 0.000 0.000 0.289 464 T C -0.727 173.955 174.700 -0.030 0.000 1.044 464 T CA -0.884 61.208 62.100 -0.014 0.000 1.023 464 T CB 1.494 70.274 68.868 -0.147 0.000 1.123 464 T HN 0.547 nan 8.240 nan 0.000 0.512 465 K N 1.824 122.183 120.400 -0.068 0.000 2.752 465 K HA 0.483 4.804 4.320 0.000 0.000 0.199 465 K C -1.218 175.319 176.600 -0.104 0.000 1.069 465 K CA -0.527 55.732 56.287 -0.047 0.000 1.033 465 K CB -0.187 32.315 32.500 0.004 0.000 1.229 465 K HN 0.713 nan 8.250 nan 0.000 0.572 466 I N 6.122 126.630 120.570 -0.104 0.000 2.578 466 I HA 0.303 4.474 4.170 0.000 0.000 0.284 466 I C -0.402 175.688 176.117 -0.045 0.000 1.156 466 I CA -0.860 60.380 61.300 -0.099 0.000 1.165 466 I CB -0.267 37.663 38.000 -0.116 0.000 1.567 466 I HN 0.348 nan 8.210 nan 0.000 0.546 467 I N -1.015 119.528 120.570 -0.046 0.000 3.239 467 I HA 0.608 4.778 4.170 0.000 0.000 0.314 467 I C 0.699 176.798 176.117 -0.030 0.000 1.126 467 I CA -1.004 60.278 61.300 -0.030 0.000 0.973 467 I CB 1.612 39.596 38.000 -0.026 0.000 1.252 467 I HN 0.162 nan 8.210 nan 0.000 0.463 468 S N 0.950 116.636 115.700 -0.023 0.000 3.641 468 S HA -0.166 4.304 4.470 0.000 0.000 0.346 468 S C 0.389 174.978 174.600 -0.019 0.000 1.074 468 S CA 0.970 59.157 58.200 -0.021 0.000 1.026 468 S CB -2.164 61.021 63.200 -0.025 0.000 0.908 468 S HN 0.831 nan 8.310 nan 0.000 0.479 469 N N 1.033 119.724 118.700 -0.015 0.000 2.616 469 N HA 0.314 5.054 4.740 0.000 0.000 0.278 469 N C 0.582 176.085 175.510 -0.011 0.000 1.309 469 N CA -0.486 52.559 53.050 -0.009 0.000 0.806 469 N CB 0.129 38.616 38.487 -0.000 0.000 1.157 469 N HN 0.376 nan 8.380 nan 0.000 0.401 470 R N 0.738 121.229 120.500 -0.015 0.000 2.254 470 R HA 0.416 4.756 4.340 0.000 0.000 0.318 470 R C 0.095 176.374 176.300 -0.036 0.000 1.031 470 R CA -0.315 55.770 56.100 -0.025 0.000 0.905 470 R CB 0.386 30.666 30.300 -0.034 0.000 1.050 470 R HN 0.510 nan 8.270 nan 0.000 0.456 471 G N 2.792 111.574 108.800 -0.031 0.000 2.265 471 G HA2 -0.090 3.870 3.960 0.000 0.000 0.240 471 G HA3 -0.090 3.870 3.960 0.000 0.000 0.240 471 G C 0.488 175.361 174.900 -0.045 0.000 1.270 471 G CA -0.048 45.032 45.100 -0.032 0.000 0.901 471 G HN 0.967 nan 8.290 nan 0.000 0.507 472 E N 2.332 122.506 120.200 -0.043 0.000 2.049 472 E HA -0.270 4.080 4.350 0.000 0.000 0.198 472 E C 1.919 178.489 176.600 -0.050 0.000 1.007 472 E CA 1.556 57.924 56.400 -0.053 0.000 0.809 472 E CB -0.108 29.568 29.700 -0.039 0.000 0.749 472 E HN 0.577 nan 8.360 nan 0.000 0.450 473 N N 0.324 119.002 118.700 -0.036 0.000 2.094 473 N HA -0.175 4.565 4.740 0.000 0.000 0.191 473 N C 1.973 177.463 175.510 -0.032 0.000 1.023 473 N CA 1.559 54.591 53.050 -0.030 0.000 0.857 473 N CB -0.605 37.869 38.487 -0.022 0.000 1.013 473 N HN 0.146 nan 8.380 nan 0.000 0.426 474 S N 0.037 115.717 115.700 -0.034 0.000 2.402 474 S HA -0.058 4.413 4.470 0.000 0.000 0.229 474 S C 2.300 176.873 174.600 -0.045 0.000 1.021 474 S CA 0.760 58.940 58.200 -0.032 0.000 0.974 474 S CB -0.294 62.889 63.200 -0.028 0.000 0.800 474 S HN 0.427 nan 8.310 nan 0.000 0.484 475 c N 1.190 119.748 118.600 -0.070 0.000 2.425 475 c HA 0.052 4.622 4.570 0.000 0.000 0.277 475 c C 2.652 176.690 174.090 -0.086 0.000 1.280 475 c CA 0.884 57.147 56.329 -0.109 0.000 1.744 475 c CB -1.073 41.328 42.510 -0.181 0.000 1.989 475 c HN 0.648 nan 8.230 nan 0.000 0.491 476 K N 0.972 121.334 120.400 -0.064 0.000 2.062 476 K HA -0.059 4.261 4.320 0.000 0.000 0.205 476 K C 2.202 178.786 176.600 -0.026 0.000 1.051 476 K CA 1.338 57.599 56.287 -0.043 0.000 0.941 476 K CB -0.274 32.204 32.500 -0.036 0.000 0.719 476 K HN 0.398 nan 8.250 nan 0.000 0.440 477 A N 0.670 123.475 122.820 -0.024 0.000 1.865 477 A HA -0.160 4.160 4.320 0.000 0.000 0.217 477 A C 2.043 179.621 177.584 -0.009 0.000 1.191 477 A CA 2.338 54.366 52.037 -0.015 0.000 0.623 477 A CB -1.204 17.787 19.000 -0.014 0.000 0.826 477 A HN 0.561 nan 8.150 nan 0.000 0.444 478 T N -3.127 111.420 114.554 -0.012 0.000 3.215 478 T HA 0.369 4.719 4.350 0.000 0.000 0.254 478 T C 1.239 175.943 174.700 0.007 0.000 1.149 478 T CA 0.935 63.034 62.100 -0.001 0.000 1.042 478 T CB -0.604 68.262 68.868 -0.002 0.000 0.966 478 T HN 1.766 nan 8.240 nan 0.000 0.534 479 G N 1.607 110.408 108.800 0.001 0.000 2.283 479 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 479 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 479 G C -0.136 174.787 174.900 0.040 0.000 1.029 479 G CA 0.014 45.124 45.100 0.016 0.000 0.840 479 G HN 0.666 nan 8.290 nan 0.000 0.505 480 Q N -0.161 119.640 119.800 0.002 0.000 2.673 480 Q HA 0.495 4.835 4.340 0.000 0.000 0.224 480 Q C 0.373 176.320 176.000 -0.089 0.000 1.226 480 Q CA -0.060 55.755 55.803 0.019 0.000 1.019 480 Q CB 1.302 29.996 28.738 -0.072 0.000 1.312 480 Q HN 0.817 nan 8.270 nan 0.000 0.566 481 V N -2.604 117.396 119.914 0.143 0.000 3.167 481 V HA 0.533 4.653 4.120 0.000 0.000 0.310 481 V C 0.154 176.448 176.094 0.334 0.000 1.207 481 V CA -1.274 61.119 62.300 0.156 0.000 1.059 481 V CB 1.361 33.210 31.823 0.043 0.000 1.079 481 V HN 0.524 nan 8.190 nan 0.000 0.446 482 c N 1.473 120.224 118.600 0.251 0.000 2.665 482 c HA 0.260 4.830 4.570 0.000 0.000 0.416 482 c C 0.907 175.084 174.090 0.146 0.000 1.305 482 c CA 0.423 56.859 56.329 0.179 0.000 1.903 482 c CB -1.557 41.005 42.510 0.088 0.000 2.704 482 c HN 1.066 nan 8.230 nan 0.000 0.629 483 H N 0.986 120.075 119.070 0.031 0.000 2.871 483 H HA 0.260 4.816 4.556 0.000 0.000 0.377 483 H C 1.064 176.398 175.328 0.010 0.000 1.307 483 H CA 0.922 56.981 56.048 0.019 0.000 1.449 483 H CB 0.622 30.387 29.762 0.004 0.000 1.452 483 H HN 0.708 nan 8.280 nan 0.000 0.619 484 A N 2.507 125.029 122.820 -0.495 0.000 2.015 484 A HA -0.056 4.264 4.320 0.000 0.000 0.219 484 A C 1.291 178.818 177.584 -0.096 0.000 1.163 484 A CA 0.997 52.871 52.037 -0.271 0.000 0.646 484 A CB -0.289 18.509 19.000 -0.337 0.000 0.806 484 A HN 0.463 nan 8.150 nan 0.000 0.448 485 L N -0.163 121.072 121.223 0.020 0.000 2.998 485 L HA 0.185 4.526 4.340 0.000 0.000 0.234 485 L C -0.247 176.659 176.870 0.060 0.000 1.350 485 L CA 0.289 55.173 54.840 0.073 0.000 1.202 485 L CB -0.043 42.101 42.059 0.142 0.000 1.583 485 L HN 0.384 nan 8.230 nan 0.000 0.456 486 c N -2.672 115.945 118.600 0.027 0.000 3.304 486 c HA 0.131 4.701 4.570 0.000 0.000 0.264 486 c C 2.139 176.218 174.090 -0.019 0.000 2.233 486 c CA -0.411 55.922 56.329 0.008 0.000 1.661 486 c CB -0.600 41.922 42.510 0.019 0.000 3.383 486 c HN 0.599 nan 8.230 nan 0.000 0.427 487 S N 2.691 118.380 115.700 -0.019 0.000 2.423 487 S HA -0.105 4.366 4.470 0.000 0.000 0.238 487 S C 0.134 174.711 174.600 -0.039 0.000 1.028 487 S CA 1.697 59.881 58.200 -0.028 0.000 1.000 487 S CB -0.560 62.626 63.200 -0.023 0.000 0.797 487 S HN 0.723 nan 8.310 nan 0.000 0.487 488 P HA 0.064 nan 4.420 nan 0.000 0.323 488 P C -0.382 176.866 177.300 -0.087 0.000 1.374 488 P CA 0.213 63.279 63.100 -0.057 0.000 0.798 488 P CB -0.033 31.636 31.700 -0.052 0.000 1.763 489 E N 0.019 120.149 120.200 -0.116 0.000 2.467 489 E HA 0.378 4.728 4.350 0.000 0.000 0.321 489 E C 1.023 177.474 176.600 -0.248 0.000 1.388 489 E CA 0.629 56.924 56.400 -0.175 0.000 1.508 489 E CB -1.284 28.297 29.700 -0.197 0.000 1.250 489 E HN 0.686 nan 8.360 nan 0.000 0.500 490 G N 0.341 109.025 108.800 -0.193 0.000 2.575 490 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 490 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 490 G C 0.165 174.916 174.900 -0.247 0.000 1.264 490 G CA -0.264 44.708 45.100 -0.213 0.000 0.935 490 G HN 0.998 nan 8.290 nan 0.000 0.568 491 c N -4.295 114.125 118.600 -0.301 0.000 3.288 491 c HA 0.757 5.327 4.570 0.000 0.000 0.318 491 c C 0.270 174.136 174.090 -0.373 0.000 1.356 491 c CA -0.567 55.592 56.329 -0.282 0.000 1.359 491 c CB 0.619 43.071 42.510 -0.097 0.000 1.688 491 c HN 1.116 nan 8.230 nan 0.000 0.467 492 W N 1.307 122.533 121.300 -0.124 0.000 3.278 492 W HA 0.543 5.203 4.660 0.000 0.000 0.308 492 W C 1.106 177.492 176.519 -0.222 0.000 1.253 492 W CA 0.664 57.939 57.345 -0.116 0.000 1.759 492 W CB 0.524 29.922 29.460 -0.102 0.000 1.093 492 W HN 1.298 nan 8.180 nan 0.000 0.648 493 G N -0.571 108.070 108.800 -0.266 0.000 2.430 493 G HA2 0.164 4.124 3.960 0.000 0.000 0.300 493 G HA3 0.164 4.124 3.960 0.000 0.000 0.300 493 G C -2.437 171.962 174.900 -0.834 0.000 1.330 493 G CA -0.637 44.009 45.100 -0.757 0.000 0.813 493 G HN -0.383 nan 8.290 nan 0.000 0.487 494 P HA 0.046 nan 4.420 nan 0.000 0.222 494 P C 0.466 177.715 177.300 -0.085 0.000 1.153 494 P CA 0.658 63.637 63.100 -0.202 0.000 0.798 494 P CB 0.488 32.190 31.700 0.002 0.000 0.796 495 E N 0.458 120.576 120.200 -0.137 0.000 2.408 495 E HA 0.010 4.361 4.350 0.000 0.000 0.259 495 E C -1.596 174.889 176.600 -0.192 0.000 1.110 495 E CA -1.507 54.801 56.400 -0.153 0.000 0.929 495 E CB 0.248 29.887 29.700 -0.102 0.000 0.971 495 E HN 0.077 nan 8.360 nan 0.000 0.438 496 P HA -0.096 nan 4.420 nan 0.000 0.216 496 P C 0.463 177.708 177.300 -0.093 0.000 1.153 496 P CA 1.167 64.102 63.100 -0.275 0.000 0.848 496 P CB 0.305 31.805 31.700 -0.333 0.000 0.787 497 R N -0.858 119.597 120.500 -0.074 0.000 2.319 497 R HA 0.038 4.378 4.340 0.000 0.000 0.204 497 R C 1.037 177.341 176.300 0.007 0.000 0.954 497 R CA 0.621 56.707 56.100 -0.023 0.000 1.066 497 R CB -1.101 29.188 30.300 -0.018 0.000 0.991 497 R HN 0.161 nan 8.270 nan 0.000 0.486 498 D N -1.001 119.398 120.400 -0.002 0.000 2.350 498 D HA 0.051 4.691 4.640 0.000 0.000 0.213 498 D C -0.280 176.078 176.300 0.097 0.000 1.031 498 D CA 0.178 54.206 54.000 0.047 0.000 0.861 498 D CB 0.195 40.969 40.800 -0.042 0.000 0.926 498 D HN 0.096 nan 8.370 nan 0.000 0.520 499 c N 1.285 119.911 118.600 0.044 0.000 2.593 499 c HA 0.282 4.852 4.570 0.000 0.000 0.409 499 c C 1.258 175.372 174.090 0.040 0.000 1.304 499 c CA -1.018 55.320 56.329 0.015 0.000 2.007 499 c CB 0.705 43.221 42.510 0.011 0.000 2.614 499 c HN -0.044 nan 8.230 nan 0.000 0.585 500 V N 0.000 119.888 119.914 -0.043 0.000 2.409 500 V HA 0.000 4.120 4.120 0.000 0.000 0.244 500 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 500 V CB 0.000 31.713 31.823 -0.183 0.000 1.184 500 V HN 0.000 nan 8.190 nan 0.000 0.556