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 1lct_1_A DATA FIRST_RESID 4 DATA SEQUENCE RSVQWcAVSN PEATKcFQWQ RNMRKVRGPP VScIKRDSPI QcIQAIAENR DATA SEQUENCE ADAVTLDGGF IYEAGLAPYK LRPVAAEVYG TERQPRTHYY AVAVVKKGGS DATA SEQUENCE FQLNELQGLK ScHTGLRRTA GWNVPIGTLR PFLNWTGPPE PIEAAVARFF DATA SEQUENCE SAScVPGADK GQFPNLcRLc AGTGENKcAF SSQEPYFSYS GAFKcLRDGA DATA SEQUENCE GDVAFIREST VFEDLSDEAE RDEYELLcPD NTRKPVDKFK DcHLARVPSH DATA SEQUENCE AVVARSVNGK EDAIWNLLRQ AQEKFGKDKS PKFQLFGSPS GQKDLLFKDS DATA SEQUENCE AIGFSRVPPR IDSGLYLGSG YFTA 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.285 176.300 -0.024 0.000 0.893 4 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 4 R CB 0.000 nan 30.300 nan 0.000 0.687 5 S N -1.410 114.275 115.700 -0.025 0.000 2.606 5 S HA 0.496 4.966 4.470 -0.000 0.000 0.290 5 S C -1.730 172.853 174.600 -0.027 0.000 1.103 5 S CA 0.068 58.245 58.200 -0.037 0.000 0.870 5 S CB 1.773 64.950 63.200 -0.037 0.000 1.077 5 S HN 1.222 nan 8.310 nan 0.000 0.448 6 V N 4.579 124.474 119.914 -0.031 0.000 2.432 6 V HA 0.349 4.469 4.120 -0.000 0.000 0.271 6 V C 0.319 176.417 176.094 0.007 0.000 1.046 6 V CA -0.061 62.239 62.300 0.001 0.000 0.945 6 V CB 1.352 33.202 31.823 0.044 0.000 0.992 6 V HN 0.757 nan 8.190 nan 0.000 0.471 7 Q N 4.653 124.448 119.800 -0.007 0.000 2.314 7 Q HA 0.135 4.475 4.340 -0.000 0.000 0.257 7 Q C -0.609 175.393 176.000 0.004 0.000 0.975 7 Q CA -0.180 55.624 55.803 0.001 0.000 0.933 7 Q CB 1.207 29.934 28.738 -0.018 0.000 1.195 7 Q HN 0.728 nan 8.270 nan 0.000 0.426 8 W N 3.165 124.429 121.300 -0.059 0.000 2.316 8 W HA 0.176 4.835 4.660 -0.000 0.000 0.321 8 W C -0.600 175.903 176.519 -0.026 0.000 1.203 8 W CA -0.781 56.559 57.345 -0.009 0.000 1.214 8 W CB 1.363 30.869 29.460 0.078 0.000 1.169 8 W HN 0.533 nan 8.180 nan 0.000 0.561 9 c N 5.911 124.341 118.600 -0.282 0.000 2.246 9 c HA 0.686 5.256 4.570 -0.000 0.000 0.329 9 c C 0.395 174.509 174.090 0.039 0.000 1.221 9 c CA -0.301 55.956 56.329 -0.119 0.000 1.697 9 c CB -1.169 41.225 42.510 -0.192 0.000 2.312 9 c HN 0.550 nan 8.230 nan 0.000 0.509 10 A N 4.382 127.235 122.820 0.056 0.000 2.301 10 A HA 0.561 4.881 4.320 -0.000 0.000 0.312 10 A C 0.626 178.215 177.584 0.009 0.000 1.182 10 A CA -0.288 51.781 52.037 0.052 0.000 0.826 10 A CB 0.825 19.831 19.000 0.010 0.000 1.134 10 A HN 1.598 nan 8.150 nan 0.000 0.501 11 V N 0.397 120.316 119.914 0.009 0.000 3.421 11 V HA 0.468 4.588 4.120 -0.000 0.000 0.316 11 V C 0.321 176.412 176.094 -0.005 0.000 1.347 11 V CA 0.708 63.003 62.300 -0.008 0.000 1.183 11 V CB -1.783 30.035 31.823 -0.008 0.000 1.092 11 V HN 1.410 nan 8.190 nan 0.000 0.433 12 S N -1.248 114.453 115.700 0.002 0.000 2.611 12 S HA 0.252 4.721 4.470 -0.000 0.000 0.270 12 S C 0.380 174.989 174.600 0.014 0.000 1.131 12 S CA -0.013 58.189 58.200 0.003 0.000 0.826 12 S CB 0.953 64.154 63.200 0.002 0.000 1.095 12 S HN 0.149 nan 8.310 nan 0.000 0.461 13 N N 0.978 119.693 118.700 0.024 0.000 2.166 13 N HA -0.001 4.739 4.740 -0.000 0.000 0.186 13 N C -1.089 174.450 175.510 0.049 0.000 1.019 13 N CA 1.556 54.634 53.050 0.047 0.000 0.856 13 N CB -0.709 37.810 38.487 0.054 0.000 0.993 13 N HN 0.473 nan 8.380 nan 0.000 0.426 14 P HA -0.006 nan 4.420 nan 0.000 0.220 14 P C 0.950 178.265 177.300 0.025 0.000 1.152 14 P CA 0.969 64.092 63.100 0.039 0.000 0.812 14 P CB 0.029 31.750 31.700 0.035 0.000 0.792 15 E N -0.167 120.040 120.200 0.012 0.000 2.072 15 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 15 E C 2.057 178.625 176.600 -0.054 0.000 0.985 15 E CA 1.131 57.527 56.400 -0.007 0.000 0.801 15 E CB -0.443 29.261 29.700 0.006 0.000 0.750 15 E HN 0.097 nan 8.360 nan 0.000 0.452 16 A N 1.014 123.787 122.820 -0.078 0.000 1.883 16 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 16 A C 2.406 179.780 177.584 -0.349 0.000 1.186 16 A CA 2.065 53.947 52.037 -0.258 0.000 0.624 16 A CB -1.016 17.931 19.000 -0.089 0.000 0.822 16 A HN 0.189 nan 8.150 nan 0.000 0.444 17 T N -0.435 114.120 114.554 0.002 0.000 2.699 17 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 17 T C 1.966 176.731 174.700 0.109 0.000 1.036 17 T CA 1.848 64.045 62.100 0.163 0.000 1.147 17 T CB -0.191 68.771 68.868 0.157 0.000 0.862 17 T HN 0.625 nan 8.240 nan 0.000 0.446 18 K N 0.018 120.448 120.400 0.050 0.000 2.155 18 K HA -0.057 4.262 4.320 -0.000 0.000 0.203 18 K C 2.644 179.306 176.600 0.104 0.000 1.052 18 K CA 0.910 57.260 56.287 0.106 0.000 0.948 18 K CB -0.458 32.086 32.500 0.073 0.000 0.728 18 K HN 0.347 nan 8.250 nan 0.000 0.448 19 c N 0.683 119.254 118.600 -0.049 0.000 2.432 19 c HA -0.114 4.456 4.570 -0.000 0.000 0.277 19 c C 2.312 176.346 174.090 -0.092 0.000 1.249 19 c CA 0.657 56.955 56.329 -0.052 0.000 1.725 19 c CB -1.221 41.169 42.510 -0.201 0.000 2.028 19 c HN 0.535 nan 8.230 nan 0.000 0.477 20 F N 1.190 121.179 119.950 0.066 0.000 2.126 20 F HA -0.129 4.398 4.527 -0.001 0.000 0.299 20 F C 2.590 178.358 175.800 -0.054 0.000 1.096 20 F CA 1.805 59.805 58.000 0.000 0.000 1.255 20 F CB -1.259 37.745 39.000 0.005 0.000 0.997 20 F HN 0.368 nan 8.300 nan 0.000 0.479 21 Q N -1.546 118.331 119.800 0.127 0.000 2.167 21 Q HA -0.218 4.121 4.340 -0.000 0.000 0.202 21 Q C 2.101 177.854 176.000 -0.412 0.000 0.970 21 Q CA 1.333 57.101 55.803 -0.058 0.000 0.855 21 Q CB -0.522 28.241 28.738 0.042 0.000 0.911 21 Q HN 0.507 nan 8.270 nan 0.000 0.438 22 W N 2.056 122.968 121.300 -0.647 0.000 2.355 22 W HA -0.217 4.443 4.660 -0.000 0.000 0.309 22 W C 2.107 178.289 176.519 -0.563 0.000 1.206 22 W CA 1.816 58.593 57.345 -0.946 0.000 1.284 22 W CB -0.643 28.574 29.460 -0.404 0.000 1.145 22 W HN 0.187 nan 8.180 nan 0.000 0.502 23 Q N 0.596 120.269 119.800 -0.212 0.000 2.061 23 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 23 Q C 2.462 178.365 176.000 -0.162 0.000 0.984 23 Q CA 2.764 58.436 55.803 -0.217 0.000 0.846 23 Q CB -0.541 28.159 28.738 -0.064 0.000 0.902 23 Q HN 0.448 nan 8.270 nan 0.000 0.421 24 R N -0.396 120.025 120.500 -0.131 0.000 2.148 24 R HA -0.068 4.271 4.340 -0.000 0.000 0.227 24 R C 1.486 177.697 176.300 -0.148 0.000 1.103 24 R CA 1.584 57.616 56.100 -0.113 0.000 0.983 24 R CB -0.303 29.960 30.300 -0.061 0.000 0.874 24 R HN 0.331 nan 8.270 nan 0.000 0.451 25 N N 0.039 118.566 118.700 -0.288 0.000 2.333 25 N HA -0.031 4.709 4.740 -0.000 0.000 0.178 25 N C 1.586 177.080 175.510 -0.026 0.000 1.018 25 N CA 0.928 53.807 53.050 -0.285 0.000 0.882 25 N CB 0.051 38.042 38.487 -0.827 0.000 0.984 25 N HN 0.236 nan 8.380 nan 0.000 0.434 26 M N 1.175 120.742 119.600 -0.055 0.000 2.213 26 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 26 M C 1.918 178.231 176.300 0.022 0.000 1.062 26 M CA 1.146 56.480 55.300 0.056 0.000 1.105 26 M CB -0.844 31.689 32.600 -0.113 0.000 1.385 26 M HN 0.117 nan 8.290 nan 0.000 0.417 27 R N 0.069 120.552 120.500 -0.027 0.000 2.062 27 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 27 R C 2.203 178.509 176.300 0.009 0.000 1.136 27 R CA 1.271 57.358 56.100 -0.020 0.000 0.948 27 R CB -0.608 29.670 30.300 -0.035 0.000 0.845 27 R HN 0.382 nan 8.270 nan 0.000 0.430 28 K N 1.141 121.552 120.400 0.020 0.000 2.281 28 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 28 K C 1.453 178.091 176.600 0.064 0.000 1.046 28 K CA 1.089 57.400 56.287 0.039 0.000 0.938 28 K CB 0.169 32.697 32.500 0.046 0.000 0.737 28 K HN 0.045 nan 8.250 nan 0.000 0.458 29 V N 0.643 120.612 119.914 0.091 0.000 3.578 29 V HA 0.092 4.212 4.120 -0.000 0.000 0.290 29 V C -0.194 175.923 176.094 0.039 0.000 1.376 29 V CA -0.054 62.298 62.300 0.086 0.000 1.083 29 V CB -0.522 31.401 31.823 0.167 0.000 0.911 29 V HN 0.417 nan 8.190 nan 0.000 0.433 30 R N 0.650 121.167 120.500 0.028 0.000 3.336 30 R HA -0.149 4.191 4.340 -0.000 0.000 0.260 30 R C 0.363 176.665 176.300 0.002 0.000 1.032 30 R CA 0.843 56.948 56.100 0.008 0.000 0.693 30 R CB -1.848 28.454 30.300 0.003 0.000 1.134 30 R HN 0.627 nan 8.270 nan 0.000 0.433 31 G N -0.320 108.486 108.800 0.009 0.000 2.705 31 G HA2 0.724 4.684 3.960 -0.000 0.000 0.299 31 G HA3 0.724 4.684 3.960 -0.000 0.000 0.299 31 G C -2.398 172.486 174.900 -0.026 0.000 1.315 31 G CA -1.334 43.765 45.100 -0.002 0.000 1.045 31 G HN 0.035 nan 8.290 nan 0.000 0.517 32 P HA 0.183 nan 4.420 nan 0.000 0.264 32 P C -2.460 174.778 177.300 -0.103 0.000 1.183 32 P CA -0.702 62.362 63.100 -0.060 0.000 0.763 32 P CB 0.369 32.035 31.700 -0.057 0.000 0.807 33 P HA 0.188 nan 4.420 nan 0.000 0.282 33 P C -0.897 176.285 177.300 -0.197 0.000 1.249 33 P CA -0.229 62.788 63.100 -0.140 0.000 0.806 33 P CB 1.178 32.824 31.700 -0.089 0.000 0.984 34 V N 2.315 122.055 119.914 -0.290 0.000 2.656 34 V HA 0.556 4.675 4.120 -0.000 0.000 0.307 34 V C -0.479 175.483 176.094 -0.220 0.000 1.051 34 V CA -0.322 61.758 62.300 -0.366 0.000 0.893 34 V CB 2.110 33.411 31.823 -0.871 0.000 0.999 34 V HN 0.851 nan 8.190 nan 0.000 0.426 35 S N 4.983 120.617 115.700 -0.110 0.000 2.599 35 S HA 0.734 5.203 4.470 -0.000 0.000 0.294 35 S C -0.828 173.787 174.600 0.024 0.000 1.094 35 S CA -0.749 57.438 58.200 -0.021 0.000 0.931 35 S CB 1.692 64.894 63.200 0.003 0.000 1.093 35 S HN 0.836 nan 8.310 nan 0.000 0.488 36 c N 2.630 121.260 118.600 0.049 0.000 2.319 36 c HA 0.648 5.218 4.570 -0.000 0.000 0.323 36 c C -0.531 173.589 174.090 0.051 0.000 1.277 36 c CA -0.809 55.522 56.329 0.003 0.000 1.517 36 c CB -0.396 41.945 42.510 -0.281 0.000 2.206 36 c HN 0.737 nan 8.230 nan 0.000 0.486 37 I N 3.135 123.720 120.570 0.026 0.000 2.377 37 I HA 0.427 4.597 4.170 -0.000 0.000 0.293 37 I C 0.139 176.263 176.117 0.011 0.000 0.987 37 I CA -0.254 61.061 61.300 0.024 0.000 1.185 37 I CB 1.610 39.608 38.000 -0.003 0.000 1.341 37 I HN 0.561 nan 8.210 nan 0.000 0.455 38 K N 7.056 127.473 120.400 0.028 0.000 2.339 38 K HA 0.616 4.935 4.320 -0.000 0.000 0.264 38 K C -0.396 176.209 176.600 0.008 0.000 0.986 38 K CA -0.522 55.777 56.287 0.020 0.000 0.866 38 K CB 1.293 33.819 32.500 0.044 0.000 1.103 38 K HN 0.603 nan 8.250 nan 0.000 0.441 39 R N 1.301 121.796 120.500 -0.008 0.000 2.944 39 R HA 0.532 4.872 4.340 -0.000 0.000 0.233 39 R C 0.090 176.377 176.300 -0.021 0.000 1.346 39 R CA -1.082 55.005 56.100 -0.021 0.000 1.082 39 R CB 0.995 31.270 30.300 -0.041 0.000 1.434 39 R HN 0.800 nan 8.270 nan 0.000 0.510 40 D N -1.082 119.299 120.400 -0.032 0.000 2.469 40 D HA 0.155 4.795 4.640 -0.000 0.000 0.213 40 D C -0.360 175.913 176.300 -0.045 0.000 1.135 40 D CA 0.336 54.316 54.000 -0.034 0.000 0.834 40 D CB 0.684 41.467 40.800 -0.029 0.000 1.009 40 D HN 0.428 nan 8.370 nan 0.000 0.507 41 S N -1.109 114.552 115.700 -0.064 0.000 2.636 41 S HA 0.373 4.843 4.470 -0.000 0.000 0.268 41 S C -2.606 171.906 174.600 -0.147 0.000 1.159 41 S CA -0.871 57.273 58.200 -0.093 0.000 0.815 41 S CB 2.182 65.305 63.200 -0.128 0.000 1.130 41 S HN -0.361 nan 8.310 nan 0.000 0.471 42 P HA 0.019 nan 4.420 nan 0.000 0.218 42 P C 1.417 178.575 177.300 -0.237 0.000 1.149 42 P CA 0.805 63.708 63.100 -0.329 0.000 0.817 42 P CB -0.135 31.093 31.700 -0.787 0.000 0.785 43 I N -0.492 119.958 120.570 -0.200 0.000 2.233 43 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 43 I C 2.371 178.394 176.117 -0.155 0.000 1.093 43 I CA 1.482 62.690 61.300 -0.153 0.000 1.380 43 I CB -1.635 36.315 38.000 -0.083 0.000 1.067 43 I HN 0.092 nan 8.210 nan 0.000 0.413 44 Q N 0.085 119.816 119.800 -0.114 0.000 2.096 44 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 44 Q C 2.581 178.519 176.000 -0.104 0.000 0.982 44 Q CA 1.937 57.690 55.803 -0.084 0.000 0.850 44 Q CB -0.151 28.548 28.738 -0.064 0.000 0.901 44 Q HN 0.523 nan 8.270 nan 0.000 0.422 45 c N 0.012 118.537 118.600 -0.126 0.000 2.440 45 c HA -0.085 4.485 4.570 -0.000 0.000 0.278 45 c C 2.524 176.510 174.090 -0.172 0.000 1.295 45 c CA 0.247 56.494 56.329 -0.136 0.000 1.738 45 c CB -0.780 41.645 42.510 -0.141 0.000 1.987 45 c HN 0.475 nan 8.230 nan 0.000 0.492 46 I N 0.955 121.388 120.570 -0.228 0.000 2.208 46 I HA -0.296 3.873 4.170 -0.000 0.000 0.245 46 I C 2.645 178.545 176.117 -0.362 0.000 1.097 46 I CA 1.637 62.733 61.300 -0.340 0.000 1.363 46 I CB -0.443 37.261 38.000 -0.494 0.000 1.051 46 I HN 0.512 nan 8.210 nan 0.000 0.413 47 Q N 0.582 120.223 119.800 -0.266 0.000 2.046 47 Q HA -0.141 4.198 4.340 -0.000 0.000 0.200 47 Q C 2.517 178.514 176.000 -0.005 0.000 0.975 47 Q CA 1.509 57.290 55.803 -0.036 0.000 0.836 47 Q CB -0.446 28.323 28.738 0.051 0.000 0.896 47 Q HN 0.544 nan 8.270 nan 0.000 0.428 48 A N 1.488 124.279 122.820 -0.048 0.000 1.927 48 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 48 A C 2.120 179.677 177.584 -0.045 0.000 1.185 48 A CA 1.574 53.586 52.037 -0.042 0.000 0.639 48 A CB -0.786 18.178 19.000 -0.059 0.000 0.820 48 A HN 0.341 nan 8.150 nan 0.000 0.451 49 I N -0.739 119.788 120.570 -0.072 0.000 2.286 49 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 49 I C 2.953 179.055 176.117 -0.024 0.000 1.104 49 I CA 0.863 62.119 61.300 -0.074 0.000 1.397 49 I CB -0.342 37.589 38.000 -0.116 0.000 1.072 49 I HN 0.361 nan 8.210 nan 0.000 0.417 50 A N 0.886 123.716 122.820 0.017 0.000 1.902 50 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 50 A C 2.093 179.712 177.584 0.058 0.000 1.181 50 A CA 1.891 53.983 52.037 0.091 0.000 0.623 50 A CB -0.579 18.594 19.000 0.287 0.000 0.818 50 A HN 0.621 nan 8.150 nan 0.000 0.443 51 E N -1.030 119.197 120.200 0.045 0.000 2.394 51 E HA 0.052 4.402 4.350 -0.000 0.000 0.191 51 E C -0.085 176.519 176.600 0.007 0.000 1.044 51 E CA 0.102 56.518 56.400 0.027 0.000 0.939 51 E CB -0.437 29.284 29.700 0.035 0.000 1.089 51 E HN 0.446 nan 8.360 nan 0.000 0.456 52 N N 0.820 119.518 118.700 -0.003 0.000 2.800 52 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 52 N C 0.613 176.113 175.510 -0.018 0.000 1.078 52 N CA 1.033 54.075 53.050 -0.013 0.000 0.804 52 N CB -0.763 37.720 38.487 -0.007 0.000 1.135 52 N HN 0.332 nan 8.380 nan 0.000 0.565 53 R N 0.765 121.252 120.500 -0.021 0.000 2.320 53 R HA 0.413 4.753 4.340 -0.000 0.000 0.211 53 R C 0.153 176.432 176.300 -0.034 0.000 0.931 53 R CA 1.013 57.100 56.100 -0.020 0.000 1.071 53 R CB 0.240 30.533 30.300 -0.011 0.000 1.025 53 R HN 0.314 nan 8.270 nan 0.000 0.495 54 A N -1.241 121.547 122.820 -0.053 0.000 2.586 54 A HA 0.354 4.674 4.320 -0.000 0.000 0.291 54 A C -1.109 176.411 177.584 -0.107 0.000 1.062 54 A CA -0.723 51.264 52.037 -0.084 0.000 0.666 54 A CB 0.738 19.671 19.000 -0.113 0.000 1.281 54 A HN 0.167 nan 8.150 nan 0.000 0.421 55 D N -0.325 119.986 120.400 -0.148 0.000 2.470 55 D HA 0.441 5.081 4.640 -0.000 0.000 0.238 55 D C 0.635 176.779 176.300 -0.260 0.000 1.054 55 D CA 1.408 55.315 54.000 -0.156 0.000 0.896 55 D CB 1.000 41.737 40.800 -0.105 0.000 1.118 55 D HN 0.941 nan 8.370 nan 0.000 0.497 56 A N 0.439 122.969 122.820 -0.483 0.000 2.572 56 A HA 0.664 4.984 4.320 -0.000 0.000 0.295 56 A C -1.527 175.362 177.584 -1.158 0.000 1.072 56 A CA -0.653 50.899 52.037 -0.809 0.000 0.691 56 A CB 2.526 20.909 19.000 -1.028 0.000 1.291 56 A HN -0.049 nan 8.150 nan 0.000 0.404 57 V N 0.757 120.191 119.914 -0.801 0.000 2.950 57 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 57 V C -0.733 175.331 176.094 -0.050 0.000 1.297 57 V CA -0.227 61.819 62.300 -0.422 0.000 0.962 57 V CB 2.393 34.060 31.823 -0.261 0.000 1.081 57 V HN 1.126 nan 8.190 nan 0.000 0.432 58 T N 7.627 122.303 114.554 0.203 0.000 2.817 58 T HA 0.673 5.022 4.350 -0.000 0.000 0.293 58 T C -0.382 174.426 174.700 0.180 0.000 0.964 58 T CA -0.090 62.186 62.100 0.294 0.000 1.085 58 T CB 0.617 69.714 68.868 0.381 0.000 0.921 58 T HN 0.525 nan 8.240 nan 0.000 0.502 59 L N 2.143 123.475 121.223 0.181 0.000 2.388 59 L HA 0.488 4.828 4.340 -0.000 0.000 0.264 59 L C -0.083 176.818 176.870 0.052 0.000 0.998 59 L CA -1.254 53.656 54.840 0.117 0.000 0.817 59 L CB 2.314 44.465 42.059 0.153 0.000 1.338 59 L HN 0.585 nan 8.230 nan 0.000 0.414 60 D N 0.712 121.063 120.400 -0.082 0.000 2.362 60 D HA 0.183 4.823 4.640 -0.000 0.000 0.242 60 D C 1.303 177.707 176.300 0.173 0.000 1.132 60 D CA 0.453 54.267 54.000 -0.311 0.000 0.907 60 D CB 1.836 42.544 40.800 -0.154 0.000 1.195 60 D HN 0.603 nan 8.370 nan 0.000 0.429 61 G N 1.777 110.737 108.800 0.267 0.000 2.503 61 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.221 61 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.221 61 G C 1.366 176.381 174.900 0.193 0.000 1.131 61 G CA 0.787 46.047 45.100 0.268 0.000 0.756 61 G HN 0.625 nan 8.290 nan 0.000 0.572 62 G N -0.285 108.577 108.800 0.103 0.000 2.471 62 G HA2 0.014 3.974 3.960 -0.000 0.000 0.219 62 G HA3 0.014 3.974 3.960 -0.000 0.000 0.219 62 G C 1.428 176.210 174.900 -0.196 0.000 1.125 62 G CA 0.469 45.526 45.100 -0.072 0.000 0.775 62 G HN 0.408 nan 8.290 nan 0.000 0.548 63 F N 0.140 120.184 119.950 0.157 0.000 2.530 63 F HA 0.334 4.861 4.527 -0.001 0.000 0.292 63 F C 2.372 178.226 175.800 0.091 0.000 1.109 63 F CA -0.088 57.975 58.000 0.104 0.000 1.450 63 F CB 0.017 39.050 39.000 0.055 0.000 1.114 63 F HN 0.029 nan 8.300 nan 0.000 0.560 64 I N -0.814 119.910 120.570 0.257 0.000 2.454 64 I HA -0.317 3.853 4.170 -0.000 0.000 0.254 64 I C 2.342 178.553 176.117 0.157 0.000 1.156 64 I CA 1.274 62.686 61.300 0.187 0.000 1.433 64 I CB -0.415 37.724 38.000 0.231 0.000 1.082 64 I HN 0.189 nan 8.210 nan 0.000 0.432 65 Y N 1.919 122.274 120.300 0.091 0.000 2.153 65 Y HA -0.253 4.297 4.550 -0.000 0.000 0.289 65 Y C 2.440 178.379 175.900 0.064 0.000 1.127 65 Y CA 1.702 59.841 58.100 0.066 0.000 1.131 65 Y CB -0.096 38.380 38.460 0.027 0.000 0.995 65 Y HN -0.004 nan 8.280 nan 0.000 0.505 66 E N 0.513 120.688 120.200 -0.041 0.000 2.153 66 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 66 E C 2.189 178.779 176.600 -0.017 0.000 0.988 66 E CA 1.207 57.570 56.400 -0.061 0.000 0.811 66 E CB -0.479 29.282 29.700 0.101 0.000 0.746 66 E HN 0.571 nan 8.360 nan 0.000 0.466 67 A N -0.248 122.570 122.820 -0.003 0.000 1.897 67 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 67 A C 2.356 179.978 177.584 0.063 0.000 1.181 67 A CA 1.354 53.396 52.037 0.008 0.000 0.620 67 A CB -0.931 18.053 19.000 -0.026 0.000 0.821 67 A HN 0.336 nan 8.150 nan 0.000 0.443 68 G N -0.589 108.198 108.800 -0.023 0.000 2.586 68 G HA2 0.160 4.119 3.960 -0.000 0.000 0.215 68 G HA3 0.160 4.119 3.960 -0.000 0.000 0.215 68 G C 0.608 175.473 174.900 -0.059 0.000 1.128 68 G CA 0.236 45.315 45.100 -0.035 0.000 0.774 68 G HN 0.417 nan 8.290 nan 0.000 0.543 69 L N -0.011 121.172 121.223 -0.066 0.000 2.387 69 L HA 0.639 4.979 4.340 -0.000 0.000 0.266 69 L C 0.782 177.631 176.870 -0.035 0.000 1.059 69 L CA -1.148 53.648 54.840 -0.074 0.000 0.801 69 L CB 1.370 43.370 42.059 -0.098 0.000 1.223 69 L HN 0.027 nan 8.230 nan 0.000 0.456 70 A N 1.668 124.431 122.820 -0.095 0.000 2.386 70 A HA 0.408 4.728 4.320 -0.000 0.000 0.248 70 A C -1.649 175.745 177.584 -0.317 0.000 1.082 70 A CA -0.977 50.957 52.037 -0.172 0.000 0.789 70 A CB -0.289 18.641 19.000 -0.117 0.000 1.025 70 A HN 0.656 nan 8.150 nan 0.000 0.490 71 P HA 0.066 nan 4.420 nan 0.000 0.256 71 P C -0.271 176.708 177.300 -0.535 0.000 1.335 71 P CA 0.793 63.597 63.100 -0.494 0.000 0.808 71 P CB -0.153 31.241 31.700 -0.511 0.000 1.305 72 Y N -0.080 120.201 120.300 -0.031 0.000 2.500 72 Y HA 0.210 4.759 4.550 -0.000 0.000 0.284 72 Y C 2.048 177.927 175.900 -0.035 0.000 1.118 72 Y CA 0.470 58.551 58.100 -0.032 0.000 1.241 72 Y CB -1.091 37.349 38.460 -0.033 0.000 1.171 72 Y HN -0.084 nan 8.280 nan 0.000 0.540 73 K N 1.356 121.814 120.400 0.096 0.000 3.012 73 K HA -0.215 4.105 4.320 -0.000 0.000 0.259 73 K C -0.015 176.614 176.600 0.048 0.000 0.989 73 K CA 1.364 57.677 56.287 0.043 0.000 0.728 73 K CB -2.956 nan 32.500 nan 0.000 1.260 73 K HN 0.473 nan 8.250 nan 0.000 0.480 74 L N -0.914 120.349 121.223 0.067 0.000 2.473 74 L HA 0.504 4.844 4.340 -0.000 0.000 0.268 74 L C 1.051 177.924 176.870 0.006 0.000 1.215 74 L CA -0.260 54.595 54.840 0.025 0.000 0.823 74 L CB 0.984 43.041 42.059 -0.003 0.000 1.099 74 L HN 0.708 nan 8.230 nan 0.000 0.483 75 R N 1.513 122.005 120.500 -0.013 0.000 2.621 75 R HA 0.539 4.879 4.340 -0.000 0.000 0.284 75 R C -2.952 173.311 176.300 -0.062 0.000 0.998 75 R CA -1.806 54.279 56.100 -0.025 0.000 0.895 75 R CB 1.714 32.008 30.300 -0.011 0.000 1.195 75 R HN 0.184 nan 8.270 nan 0.000 0.450 76 P HA -0.043 nan 4.420 nan 0.000 0.271 76 P C 0.550 177.765 177.300 -0.142 0.000 1.220 76 P CA -0.400 62.568 63.100 -0.220 0.000 0.768 76 P CB 1.376 32.699 31.700 -0.630 0.000 0.848 77 V N 0.823 120.702 119.914 -0.058 0.000 3.048 77 V HA 0.574 4.694 4.120 -0.000 0.000 0.241 77 V C 0.552 176.670 176.094 0.039 0.000 1.129 77 V CA 0.795 63.096 62.300 0.001 0.000 1.128 77 V CB -0.479 31.373 31.823 0.049 0.000 0.849 77 V HN 0.545 nan 8.190 nan 0.000 0.475 78 A N 0.113 123.009 122.820 0.127 0.000 2.455 78 A HA 0.935 5.255 4.320 -0.000 0.000 0.300 78 A C -0.403 177.356 177.584 0.290 0.000 1.040 78 A CA -0.048 52.143 52.037 0.257 0.000 0.697 78 A CB 1.531 20.796 19.000 0.441 0.000 1.265 78 A HN 1.305 nan 8.150 nan 0.000 0.407 79 A N 1.615 124.618 122.820 0.304 0.000 2.306 79 A HA 0.706 5.025 4.320 -0.000 0.000 0.330 79 A C 0.013 177.788 177.584 0.318 0.000 1.146 79 A CA -0.510 51.715 52.037 0.313 0.000 0.827 79 A CB 0.355 19.532 19.000 0.296 0.000 1.178 79 A HN 0.830 nan 8.150 nan 0.000 0.490 80 E N -0.032 120.300 120.200 0.220 0.000 2.374 80 E HA 0.419 4.769 4.350 -0.000 0.000 0.260 80 E C -0.921 175.395 176.600 -0.473 0.000 1.101 80 E CA -0.418 55.934 56.400 -0.080 0.000 0.907 80 E CB 1.170 30.763 29.700 -0.178 0.000 1.014 80 E HN 0.336 nan 8.360 nan 0.000 0.427 81 V N 2.723 122.256 119.914 -0.636 0.000 2.459 81 V HA 0.290 4.410 4.120 -0.000 0.000 0.295 81 V C -0.984 174.646 176.094 -0.773 0.000 1.029 81 V CA -0.650 61.288 62.300 -0.604 0.000 0.874 81 V CB 0.227 31.855 31.823 -0.326 0.000 0.985 81 V HN 0.512 nan 8.190 nan 0.000 0.438 82 Y N 1.803 121.962 120.300 -0.235 0.000 2.675 82 Y HA 0.925 5.475 4.550 -0.000 0.000 0.328 82 Y C 0.918 176.678 175.900 -0.232 0.000 1.092 82 Y CA -0.119 57.818 58.100 -0.272 0.000 1.190 82 Y CB 1.303 39.596 38.460 -0.277 0.000 1.350 82 Y HN 0.967 nan 8.280 nan 0.000 0.525 83 G N 0.017 108.798 108.800 -0.032 0.000 2.508 83 G HA2 0.042 4.002 3.960 -0.000 0.000 0.220 83 G HA3 0.042 4.002 3.960 -0.000 0.000 0.220 83 G C -0.587 174.250 174.900 -0.105 0.000 1.287 83 G CA -0.507 44.546 45.100 -0.078 0.000 0.916 83 G HN 1.053 nan 8.290 nan 0.000 0.574 84 T N -2.561 111.940 114.554 -0.090 0.000 2.950 84 T HA 0.647 4.996 4.350 -0.000 0.000 0.288 84 T C 1.189 175.841 174.700 -0.081 0.000 1.035 84 T CA 0.569 62.616 62.100 -0.088 0.000 1.028 84 T CB 1.816 70.641 68.868 -0.071 0.000 1.109 84 T HN 1.186 nan 8.240 nan 0.000 0.514 85 E N -0.335 119.819 120.200 -0.077 0.000 2.204 85 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 85 E C 2.447 179.022 176.600 -0.043 0.000 0.990 85 E CA 1.067 57.429 56.400 -0.063 0.000 0.821 85 E CB -0.726 28.940 29.700 -0.056 0.000 0.750 85 E HN 0.653 nan 8.360 nan 0.000 0.477 86 R N 0.451 120.927 120.500 -0.041 0.000 2.093 86 R HA 0.067 4.406 4.340 -0.000 0.000 0.224 86 R C 1.251 177.537 176.300 -0.023 0.000 1.101 86 R CA 1.303 57.386 56.100 -0.029 0.000 0.979 86 R CB -0.465 29.818 30.300 -0.029 0.000 0.877 86 R HN 0.500 nan 8.270 nan 0.000 0.441 87 Q N 0.784 120.567 119.800 -0.029 0.000 3.090 87 Q HA 0.460 4.799 4.340 -0.000 0.000 0.241 87 Q C -2.721 173.260 176.000 -0.030 0.000 0.958 87 Q CA -2.210 53.584 55.803 -0.016 0.000 0.715 87 Q CB 2.621 31.354 28.738 -0.008 0.000 1.298 87 Q HN 0.412 nan 8.270 nan 0.000 0.468 88 P HA 0.329 nan 4.420 nan 0.000 0.286 88 P C -1.171 176.090 177.300 -0.066 0.000 1.261 88 P CA -0.426 62.634 63.100 -0.065 0.000 0.821 88 P CB 1.129 32.791 31.700 -0.064 0.000 1.013 89 R N 0.030 120.460 120.500 -0.117 0.000 2.668 89 R HA 0.521 4.861 4.340 -0.000 0.000 0.272 89 R C -0.815 175.374 176.300 -0.185 0.000 1.019 89 R CA -0.665 55.338 56.100 -0.162 0.000 0.894 89 R CB 0.699 30.827 30.300 -0.286 0.000 1.228 89 R HN 0.400 nan 8.270 nan 0.000 0.460 90 T N -0.869 113.627 114.554 -0.097 0.000 3.275 90 T HA 0.298 4.648 4.350 -0.000 0.000 0.265 90 T C 0.079 174.831 174.700 0.087 0.000 0.978 90 T CA -0.416 61.661 62.100 -0.038 0.000 0.923 90 T CB -0.775 68.112 68.868 0.031 0.000 1.126 90 T HN 0.760 nan 8.240 nan 0.000 0.538 91 H N -0.878 118.237 119.070 0.076 0.000 2.990 91 H HA 0.612 5.168 4.556 -0.000 0.000 0.343 91 H C -1.690 173.649 175.328 0.018 0.000 1.270 91 H CA -1.194 54.837 56.048 -0.029 0.000 1.118 91 H CB 1.133 30.759 29.762 -0.227 0.000 1.861 91 H HN 0.300 nan 8.280 nan 0.000 0.544 92 Y N -1.041 119.147 120.300 -0.186 0.000 2.715 92 Y HA 0.635 5.184 4.550 -0.000 0.000 0.331 92 Y C -2.030 173.523 175.900 -0.580 0.000 1.197 92 Y CA -1.551 56.319 58.100 -0.384 0.000 1.079 92 Y CB 0.999 39.225 38.460 -0.391 0.000 1.298 92 Y HN 0.490 nan 8.280 nan 0.000 0.477 93 Y N 0.885 121.181 120.300 -0.007 0.000 2.335 93 Y HA 0.722 5.271 4.550 -0.000 0.000 0.338 93 Y C 0.046 175.972 175.900 0.044 0.000 0.977 93 Y CA -1.119 56.922 58.100 -0.098 0.000 1.114 93 Y CB 1.993 40.386 38.460 -0.111 0.000 1.182 93 Y HN 0.879 nan 8.280 nan 0.000 0.463 94 A N 3.866 126.783 122.820 0.162 0.000 2.302 94 A HA 0.625 4.945 4.320 -0.000 0.000 0.295 94 A C -0.195 177.557 177.584 0.281 0.000 1.235 94 A CA -0.390 51.777 52.037 0.215 0.000 0.876 94 A CB -0.521 18.558 19.000 0.130 0.000 1.133 94 A HN 0.696 nan 8.150 nan 0.000 0.533 95 V N -0.660 119.411 119.914 0.261 0.000 3.158 95 V HA 0.971 5.090 4.120 -0.000 0.000 0.315 95 V C 0.038 176.265 176.094 0.222 0.000 1.148 95 V CA -0.608 61.838 62.300 0.243 0.000 1.042 95 V CB 1.682 33.619 31.823 0.190 0.000 1.101 95 V HN 1.489 nan 8.190 nan 0.000 0.448 96 A N 1.480 124.395 122.820 0.158 0.000 2.323 96 A HA 0.791 5.111 4.320 -0.000 0.000 0.305 96 A C -0.662 176.901 177.584 -0.035 0.000 1.275 96 A CA -0.535 51.506 52.037 0.008 0.000 0.804 96 A CB 0.841 19.908 19.000 0.112 0.000 1.152 96 A HN 1.133 nan 8.150 nan 0.000 0.487 97 V N 3.437 123.295 119.914 -0.092 0.000 2.481 97 V HA 0.651 4.771 4.120 -0.000 0.000 0.286 97 V C 0.343 176.445 176.094 0.013 0.000 1.042 97 V CA -0.185 62.099 62.300 -0.028 0.000 0.928 97 V CB 1.165 32.958 31.823 -0.051 0.000 0.986 97 V HN 1.073 nan 8.190 nan 0.000 0.462 98 V N 1.704 121.666 119.914 0.079 0.000 3.182 98 V HA 0.653 4.773 4.120 -0.000 0.000 0.308 98 V C -0.682 175.488 176.094 0.127 0.000 1.240 98 V CA -1.354 60.999 62.300 0.088 0.000 1.063 98 V CB 2.161 33.961 31.823 -0.038 0.000 1.076 98 V HN 0.707 nan 8.190 nan 0.000 0.446 99 K N 1.589 122.020 120.400 0.052 0.000 2.249 99 K HA 0.329 4.649 4.320 -0.000 0.000 0.280 99 K C -0.242 176.280 176.600 -0.130 0.000 1.033 99 K CA -0.462 55.775 56.287 -0.083 0.000 0.946 99 K CB 1.309 33.741 32.500 -0.113 0.000 1.005 99 K HN 0.804 nan 8.250 nan 0.000 0.469 100 K N 0.817 121.109 120.400 -0.180 0.000 2.326 100 K HA 0.107 4.426 4.320 -0.000 0.000 0.275 100 K C 0.666 177.191 176.600 -0.126 0.000 1.018 100 K CA 0.765 56.965 56.287 -0.145 0.000 0.962 100 K CB 0.533 32.950 32.500 -0.137 0.000 0.953 100 K HN 0.754 nan 8.250 nan 0.000 0.475 101 G N 2.371 111.106 108.800 -0.108 0.000 2.491 101 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.203 101 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.203 101 G C 0.476 175.333 174.900 -0.071 0.000 1.052 101 G CA -0.202 44.851 45.100 -0.079 0.000 0.675 101 G HN 0.988 nan 8.290 nan 0.000 0.504 102 G N 0.202 108.944 108.800 -0.098 0.000 2.716 102 G HA2 0.507 4.467 3.960 -0.000 0.000 0.251 102 G HA3 0.507 4.467 3.960 -0.000 0.000 0.251 102 G C 1.087 175.896 174.900 -0.151 0.000 1.224 102 G CA 1.281 46.330 45.100 -0.086 0.000 0.891 102 G HN 1.573 nan 8.290 nan 0.000 0.561 103 S N -1.525 114.126 115.700 -0.082 0.000 2.728 103 S HA 0.215 4.685 4.470 -0.000 0.000 0.257 103 S C 0.443 175.015 174.600 -0.047 0.000 1.060 103 S CA -0.443 57.712 58.200 -0.075 0.000 1.126 103 S CB -0.204 62.998 63.200 0.004 0.000 1.099 103 S HN 0.769 nan 8.310 nan 0.000 0.617 104 F N 2.879 122.826 119.950 -0.006 0.000 2.506 104 F HA 0.718 5.245 4.527 -0.001 0.000 0.351 104 F C 0.336 176.138 175.800 0.003 0.000 1.136 104 F CA -0.586 57.411 58.000 -0.005 0.000 1.298 104 F CB 0.381 39.376 39.000 -0.008 0.000 1.145 104 F HN -0.068 nan 8.300 nan 0.000 0.593 105 Q N 2.430 122.340 119.800 0.184 0.000 2.576 105 Q HA 0.300 4.640 4.340 -0.000 0.000 0.249 105 Q C 1.012 177.126 176.000 0.190 0.000 1.041 105 Q CA -0.838 55.026 55.803 0.102 0.000 0.928 105 Q CB 1.193 29.970 28.738 0.065 0.000 1.302 105 Q HN 0.920 nan 8.270 nan 0.000 0.504 106 L N 1.688 122.993 121.223 0.136 0.000 2.079 106 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 106 L C 1.442 178.338 176.870 0.043 0.000 1.081 106 L CA 2.457 57.390 54.840 0.154 0.000 0.752 106 L CB -0.540 41.617 42.059 0.162 0.000 0.896 106 L HN 0.815 nan 8.230 nan 0.000 0.433 107 N N -1.546 117.155 118.700 0.001 0.000 2.467 107 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 107 N C 0.179 175.517 175.510 -0.287 0.000 1.106 107 N CA 0.483 53.403 53.050 -0.217 0.000 0.892 107 N CB -0.122 38.419 38.487 0.089 0.000 0.969 107 N HN 0.510 nan 8.380 nan 0.000 0.454 108 E N 0.662 120.816 120.200 -0.076 0.000 3.269 108 E HA 0.168 4.518 4.350 -0.000 0.000 0.221 108 E C 0.201 176.752 176.600 -0.081 0.000 1.113 108 E CA -0.147 56.220 56.400 -0.054 0.000 1.385 108 E CB 0.490 30.225 29.700 0.058 0.000 1.345 108 E HN 0.424 nan 8.360 nan 0.000 0.435 109 L N 0.314 121.461 121.223 -0.126 0.000 2.616 109 L HA 0.100 4.440 4.340 -0.000 0.000 0.229 109 L C 1.164 177.787 176.870 -0.412 0.000 1.110 109 L CA 0.062 54.835 54.840 -0.111 0.000 0.884 109 L CB 0.283 42.484 42.059 0.237 0.000 1.115 109 L HN 0.307 nan 8.230 nan 0.000 0.481 110 Q N 0.718 120.095 119.800 -0.705 0.000 2.283 110 Q HA 0.079 4.419 4.340 -0.000 0.000 0.301 110 Q C 1.186 176.817 176.000 -0.614 0.000 1.063 110 Q CA 1.155 56.264 55.803 -1.157 0.000 0.952 110 Q CB 0.446 28.754 28.738 -0.717 0.000 1.166 110 Q HN 0.374 nan 8.270 nan 0.000 0.381 111 G N 2.706 111.165 108.800 -0.568 0.000 2.162 111 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.260 111 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.260 111 G C -0.374 174.449 174.900 -0.127 0.000 0.976 111 G CA 0.245 45.196 45.100 -0.249 0.000 0.655 111 G HN 0.462 nan 8.290 nan 0.000 0.533 112 L N -0.200 120.969 121.223 -0.089 0.000 2.469 112 L HA 0.662 5.002 4.340 -0.000 0.000 0.253 112 L C 0.880 177.836 176.870 0.142 0.000 1.143 112 L CA -0.383 54.434 54.840 -0.039 0.000 0.804 112 L CB 0.644 42.561 42.059 -0.236 0.000 1.214 112 L HN 0.138 nan 8.230 nan 0.000 0.476 113 K N -0.218 120.197 120.400 0.026 0.000 2.206 113 K HA 0.554 4.874 4.320 -0.000 0.000 0.264 113 K C -0.763 175.775 176.600 -0.103 0.000 0.967 113 K CA -0.391 55.907 56.287 0.018 0.000 0.844 113 K CB 1.472 33.973 32.500 0.001 0.000 1.099 113 K HN 0.727 nan 8.250 nan 0.000 0.441 114 S N 0.523 116.083 115.700 -0.233 0.000 2.600 114 S HA 0.554 5.024 4.470 -0.000 0.000 0.300 114 S C -0.596 173.927 174.600 -0.129 0.000 1.087 114 S CA -0.875 57.121 58.200 -0.339 0.000 0.965 114 S CB 1.188 63.906 63.200 -0.803 0.000 1.089 114 S HN 0.578 nan 8.310 nan 0.000 0.496 115 c N 3.128 121.600 118.600 -0.213 0.000 2.322 115 c HA 0.615 5.185 4.570 -0.000 0.000 0.324 115 c C -0.159 173.860 174.090 -0.119 0.000 1.249 115 c CA -0.586 55.689 56.329 -0.090 0.000 1.453 115 c CB -0.801 41.611 42.510 -0.163 0.000 2.145 115 c HN 0.876 nan 8.230 nan 0.000 0.466 116 H N 1.165 120.330 119.070 0.159 0.000 2.573 116 H HA 0.251 4.807 4.556 -0.000 0.000 0.351 116 H C 1.126 176.522 175.328 0.114 0.000 1.163 116 H CA 0.031 56.214 56.048 0.225 0.000 1.205 116 H CB 2.010 31.956 29.762 0.306 0.000 1.605 116 H HN 0.698 nan 8.280 nan 0.000 0.525 117 T N 0.141 114.782 114.554 0.145 0.000 2.788 117 T HA 0.068 4.418 4.350 -0.000 0.000 0.268 117 T C 0.990 175.623 174.700 -0.111 0.000 1.044 117 T CA 0.831 62.858 62.100 -0.123 0.000 1.139 117 T CB 0.078 68.722 68.868 -0.372 0.000 0.867 117 T HN 0.807 nan 8.240 nan 0.000 0.454 118 G N 0.203 109.079 108.800 0.126 0.000 2.361 118 G HA2 0.419 4.379 3.960 -0.000 0.000 0.299 118 G HA3 0.419 4.379 3.960 -0.000 0.000 0.299 118 G C -1.735 173.344 174.900 0.298 0.000 1.544 118 G CA -0.760 44.484 45.100 0.240 0.000 0.860 118 G HN 0.471 nan 8.290 nan 0.000 0.610 119 L N 1.073 122.424 121.223 0.213 0.000 2.453 119 L HA 0.566 4.906 4.340 -0.000 0.000 0.272 119 L C 1.641 178.442 176.870 -0.115 0.000 1.182 119 L CA 0.830 55.483 54.840 -0.313 0.000 0.858 119 L CB -0.028 41.777 42.059 -0.423 0.000 1.120 119 L HN 0.839 nan 8.230 nan 0.000 0.474 120 R N 1.900 122.174 120.500 -0.377 0.000 3.875 120 R HA -0.199 4.141 4.340 -0.000 0.000 0.321 120 R C -0.121 176.141 176.300 -0.063 0.000 1.196 120 R CA 0.875 56.899 56.100 -0.126 0.000 0.868 120 R CB -1.044 29.071 30.300 -0.308 0.000 1.333 120 R HN 0.683 nan 8.270 nan 0.000 0.522 121 R N -0.886 119.734 120.500 0.199 0.000 2.549 121 R HA 0.229 4.569 4.340 -0.000 0.000 0.267 121 R C 1.309 177.739 176.300 0.215 0.000 1.045 121 R CA -0.108 56.135 56.100 0.238 0.000 1.115 121 R CB 0.681 31.152 30.300 0.286 0.000 1.121 121 R HN -0.008 nan 8.270 nan 0.000 0.543 122 T N 0.907 115.582 114.554 0.201 0.000 2.612 122 T HA -0.174 4.176 4.350 -0.000 0.000 0.259 122 T C 1.845 176.646 174.700 0.168 0.000 1.065 122 T CA 1.565 63.762 62.100 0.161 0.000 1.167 122 T CB -0.329 68.644 68.868 0.175 0.000 0.863 122 T HN 0.721 nan 8.240 nan 0.000 0.407 123 A N 1.284 124.260 122.820 0.260 0.000 1.933 123 A HA 0.135 4.454 4.320 -0.000 0.000 0.218 123 A C 2.536 180.274 177.584 0.256 0.000 1.175 123 A CA 1.827 54.034 52.037 0.283 0.000 0.628 123 A CB -1.252 18.036 19.000 0.480 0.000 0.814 123 A HN 0.551 nan 8.150 nan 0.000 0.444 124 G N -3.403 105.543 108.800 0.243 0.000 2.683 124 G HA2 0.068 4.027 3.960 -0.000 0.000 0.213 124 G HA3 0.068 4.027 3.960 -0.000 0.000 0.213 124 G C 1.138 176.331 174.900 0.488 0.000 1.142 124 G CA 0.833 46.127 45.100 0.324 0.000 0.793 124 G HN 0.626 nan 8.290 nan 0.000 0.534 125 W N -0.313 121.052 121.300 0.108 0.000 5.276 125 W HA 0.053 4.713 4.660 -0.001 0.000 0.176 125 W C 1.197 177.704 176.519 -0.019 0.000 1.298 125 W CA 0.199 57.564 57.345 0.033 0.000 2.054 125 W CB -0.299 29.164 29.460 0.006 0.000 0.717 125 W HN 0.039 nan 8.180 nan 0.000 1.057 126 N N 1.492 120.260 118.700 0.113 0.000 2.104 126 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 126 N C 1.566 177.088 175.510 0.021 0.000 1.024 126 N CA 2.060 55.109 53.050 -0.001 0.000 0.853 126 N CB -0.833 37.688 38.487 0.057 0.000 1.008 126 N HN 0.017 nan 8.380 nan 0.000 0.424 127 V N 2.447 122.393 119.914 0.053 0.000 2.244 127 V HA -0.114 4.005 4.120 -0.000 0.000 0.244 127 V C -0.668 175.511 176.094 0.142 0.000 1.042 127 V CA 1.725 64.130 62.300 0.174 0.000 1.006 127 V CB -1.406 30.432 31.823 0.026 0.000 0.641 127 V HN 0.249 nan 8.190 nan 0.000 0.446 128 P HA -0.119 nan 4.420 nan 0.000 0.217 128 P C 1.732 178.813 177.300 -0.365 0.000 1.150 128 P CA 1.483 64.379 63.100 -0.340 0.000 0.832 128 P CB -0.115 30.944 31.700 -1.068 0.000 0.787 129 I N -0.279 119.989 120.570 -0.503 0.000 2.394 129 I HA -0.061 4.109 4.170 -0.000 0.000 0.251 129 I C 2.513 178.375 176.117 -0.424 0.000 1.136 129 I CA 1.491 62.425 61.300 -0.611 0.000 1.425 129 I CB -2.240 35.075 38.000 -1.143 0.000 1.079 129 I HN 0.008 nan 8.210 nan 0.000 0.425 130 G N 0.361 108.973 108.800 -0.312 0.000 2.408 130 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 130 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 130 G C 1.650 176.275 174.900 -0.458 0.000 1.156 130 G CA 0.971 45.830 45.100 -0.401 0.000 0.793 130 G HN 0.320 nan 8.290 nan 0.000 0.535 131 T N 1.536 115.901 114.554 -0.315 0.000 2.708 131 T HA -0.075 4.274 4.350 -0.000 0.000 0.266 131 T C 2.053 176.718 174.700 -0.059 0.000 1.037 131 T CA 0.717 62.723 62.100 -0.157 0.000 1.146 131 T CB -0.116 68.782 68.868 0.050 0.000 0.865 131 T HN 0.034 nan 8.240 nan 0.000 0.435 132 L N 0.828 122.004 121.223 -0.079 0.000 2.492 132 L HA 0.274 4.614 4.340 -0.000 0.000 0.223 132 L C 2.293 179.108 176.870 -0.092 0.000 1.132 132 L CA 0.788 55.633 54.840 0.008 0.000 0.850 132 L CB -1.065 40.848 42.059 -0.244 0.000 0.966 132 L HN 0.138 nan 8.230 nan 0.000 0.454 133 R N 0.978 121.356 120.500 -0.203 0.000 2.113 133 R HA -0.172 4.167 4.340 -0.000 0.000 0.244 133 R C -0.616 175.566 176.300 -0.197 0.000 1.142 133 R CA 1.861 57.841 56.100 -0.201 0.000 0.953 133 R CB -1.123 29.071 30.300 -0.177 0.000 0.860 133 R HN 0.236 nan 8.270 nan 0.000 0.438 134 P HA -0.124 nan 4.420 nan 0.000 0.226 134 P C 0.124 177.142 177.300 -0.471 0.000 1.146 134 P CA 1.291 64.142 63.100 -0.416 0.000 0.773 134 P CB -0.017 31.346 31.700 -0.562 0.000 0.772 135 F N -2.231 117.641 119.950 -0.131 0.000 2.678 135 F HA 0.239 4.766 4.527 -0.000 0.000 0.305 135 F C 1.922 177.638 175.800 -0.139 0.000 1.090 135 F CA 0.008 57.961 58.000 -0.078 0.000 1.272 135 F CB -0.634 38.367 39.000 0.001 0.000 1.060 135 F HN -0.236 nan 8.300 nan 0.000 0.576 136 L N 0.322 121.488 121.223 -0.094 0.000 2.418 136 L HA 0.094 4.434 4.340 -0.000 0.000 0.218 136 L C 1.143 178.057 176.870 0.074 0.000 1.125 136 L CA 0.660 55.424 54.840 -0.127 0.000 0.835 136 L CB -1.513 40.421 42.059 -0.209 0.000 0.953 136 L HN 0.390 nan 8.230 nan 0.000 0.454 137 N N 0.033 118.782 118.700 0.082 0.000 2.586 137 N HA -0.254 4.485 4.740 -0.000 0.000 0.282 137 N C -0.651 174.964 175.510 0.175 0.000 1.171 137 N CA 1.000 54.107 53.050 0.095 0.000 0.733 137 N CB -2.259 36.281 38.487 0.088 0.000 0.910 137 N HN 0.518 nan 8.380 nan 0.000 0.548 138 W N 1.124 122.394 121.300 -0.049 0.000 2.471 138 W HA 0.705 5.365 4.660 -0.000 0.000 0.318 138 W C 0.716 177.218 176.519 -0.028 0.000 1.034 138 W CA -0.443 56.880 57.345 -0.037 0.000 1.224 138 W CB 0.775 30.197 29.460 -0.063 0.000 1.335 138 W HN 0.935 nan 8.180 nan 0.000 0.452 139 T N 5.468 119.850 114.554 -0.287 0.000 4.309 139 T HA 0.449 4.799 4.350 -0.000 0.000 0.242 139 T C 1.085 175.365 174.700 -0.700 0.000 1.142 139 T CA 0.424 62.285 62.100 -0.398 0.000 1.042 139 T CB -0.998 nan 68.868 nan 0.000 1.366 139 T HN 1.118 nan 8.240 nan 0.000 0.942 140 G N 2.723 110.680 108.800 -1.405 0.000 2.441 140 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.986 140 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.986 140 G C -2.353 172.202 174.900 -0.574 0.000 1.374 140 G CA -0.500 43.718 45.100 -1.471 0.000 0.876 140 G HN 0.552 nan 8.290 nan 0.000 0.505 141 P HA 0.164 nan 4.420 nan 0.000 0.269 141 P C -1.410 175.869 177.300 -0.035 0.000 1.215 141 P CA -0.674 62.437 63.100 0.017 0.000 0.780 141 P CB 0.245 31.980 31.700 0.057 0.000 0.898 142 P HA -0.040 nan 4.420 nan 0.000 0.231 142 P C 0.359 177.762 177.300 0.172 0.000 1.168 142 P CA 0.605 63.758 63.100 0.090 0.000 0.779 142 P CB 0.070 31.811 31.700 0.069 0.000 0.844 143 E N 3.030 123.349 120.200 0.199 0.000 2.603 143 E HA 0.018 4.368 4.350 -0.000 0.000 0.242 143 E C -1.796 175.156 176.600 0.586 0.000 1.083 143 E CA -1.776 54.831 56.400 0.345 0.000 0.950 143 E CB 0.071 29.971 29.700 0.332 0.000 0.952 143 E HN 0.174 nan 8.360 nan 0.000 0.498 144 P HA -0.079 nan 4.420 nan 0.000 0.264 144 P C 0.589 177.872 177.300 -0.028 0.000 1.193 144 P CA 0.220 63.449 63.100 0.214 0.000 0.763 144 P CB 0.735 32.578 31.700 0.238 0.000 0.810 145 I N 2.983 123.321 120.570 -0.387 0.000 2.335 145 I HA -0.294 3.875 4.170 -0.000 0.000 0.251 145 I C 1.909 177.774 176.117 -0.419 0.000 1.129 145 I CA 1.823 62.626 61.300 -0.829 0.000 1.402 145 I CB -0.187 37.279 38.000 -0.890 0.000 1.069 145 I HN 0.321 nan 8.210 nan 0.000 0.424 146 E N 0.516 120.516 120.200 -0.332 0.000 2.153 146 E HA -0.207 4.142 4.350 -0.000 0.000 0.194 146 E C 2.223 178.559 176.600 -0.440 0.000 0.988 146 E CA 1.359 57.461 56.400 -0.497 0.000 0.811 146 E CB -0.379 28.508 29.700 -1.355 0.000 0.746 146 E HN 0.641 nan 8.360 nan 0.000 0.466 147 A N 0.914 123.611 122.820 -0.205 0.000 1.898 147 A HA -0.067 4.252 4.320 -0.000 0.000 0.216 147 A C 2.344 179.986 177.584 0.097 0.000 1.181 147 A CA 1.645 53.770 52.037 0.147 0.000 0.620 147 A CB -0.694 18.482 19.000 0.294 0.000 0.819 147 A HN 0.301 nan 8.150 nan 0.000 0.442 148 A N -0.451 122.367 122.820 -0.003 0.000 1.898 148 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 148 A C 2.352 179.939 177.584 0.005 0.000 1.181 148 A CA 1.752 53.800 52.037 0.018 0.000 0.620 148 A CB -1.109 17.849 19.000 -0.069 0.000 0.819 148 A HN 1.079 nan 8.150 nan 0.000 0.442 149 V N -0.325 119.554 119.914 -0.057 0.000 2.407 149 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 149 V C 2.504 178.739 176.094 0.234 0.000 1.055 149 V CA 2.388 64.715 62.300 0.046 0.000 1.049 149 V CB -0.848 30.975 31.823 -0.000 0.000 0.662 149 V HN 0.559 nan 8.190 nan 0.000 0.455 150 A N 1.458 124.392 122.820 0.191 0.000 2.015 150 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 150 A C 2.301 180.012 177.584 0.211 0.000 1.163 150 A CA 1.656 53.831 52.037 0.230 0.000 0.646 150 A CB -0.546 18.595 19.000 0.235 0.000 0.806 150 A HN 0.850 nan 8.150 nan 0.000 0.448 151 R N -2.691 117.921 120.500 0.187 0.000 2.300 151 R HA 0.252 4.592 4.340 -0.000 0.000 0.199 151 R C 1.542 177.932 176.300 0.149 0.000 0.920 151 R CA 0.650 56.844 56.100 0.156 0.000 1.046 151 R CB -0.357 30.027 30.300 0.140 0.000 0.984 151 R HN 0.369 nan 8.270 nan 0.000 0.493 152 F N 0.723 120.654 119.950 -0.032 0.000 2.243 152 F HA 0.354 4.881 4.527 -0.000 0.000 0.287 152 F C 0.134 175.814 175.800 -0.201 0.000 1.067 152 F CA -0.191 57.702 58.000 -0.178 0.000 1.304 152 F CB 0.282 39.072 39.000 -0.350 0.000 1.087 152 F HN -0.208 nan 8.300 nan 0.000 0.513 153 F N 0.816 120.884 119.950 0.198 0.000 2.371 153 F HA 0.210 4.736 4.527 -0.001 0.000 0.329 153 F C 1.867 177.694 175.800 0.045 0.000 1.107 153 F CA 0.091 58.135 58.000 0.074 0.000 1.137 153 F CB 0.968 40.100 39.000 0.221 0.000 1.214 153 F HN -0.013 nan 8.300 nan 0.000 0.536 154 S N 0.938 116.767 115.700 0.214 0.000 2.371 154 S HA 0.342 4.812 4.470 -0.000 0.000 0.224 154 S C 0.562 175.251 174.600 0.150 0.000 1.029 154 S CA 0.535 58.810 58.200 0.126 0.000 0.978 154 S CB -0.214 63.022 63.200 0.060 0.000 0.833 154 S HN 0.771 nan 8.310 nan 0.000 0.466 155 A N -0.293 122.629 122.820 0.171 0.000 2.574 155 A HA 0.781 5.100 4.320 -0.000 0.000 0.297 155 A C -0.586 177.087 177.584 0.149 0.000 1.062 155 A CA -0.598 51.528 52.037 0.149 0.000 0.686 155 A CB 1.626 20.689 19.000 0.106 0.000 1.285 155 A HN 0.256 nan 8.150 nan 0.000 0.403 156 S N -1.012 114.780 115.700 0.152 0.000 2.671 156 S HA 0.647 5.117 4.470 -0.000 0.000 0.277 156 S C -1.391 173.314 174.600 0.174 0.000 1.165 156 S CA -0.381 57.907 58.200 0.147 0.000 0.822 156 S CB 1.669 64.979 63.200 0.183 0.000 1.150 156 S HN 1.530 nan 8.310 nan 0.000 0.479 157 c N 2.606 121.337 118.600 0.218 0.000 2.335 157 c HA 0.743 5.313 4.570 -0.000 0.000 0.318 157 c C -0.892 173.360 174.090 0.271 0.000 1.150 157 c CA -0.155 56.316 56.329 0.237 0.000 1.466 157 c CB -1.269 41.417 42.510 0.293 0.000 2.024 157 c HN 0.578 nan 8.230 nan 0.000 0.429 158 V N 8.539 128.563 119.914 0.184 0.000 2.266 158 V HA 0.296 4.416 4.120 -0.000 0.000 0.266 158 V C -2.171 173.994 176.094 0.118 0.000 1.036 158 V CA -1.311 61.054 62.300 0.109 0.000 0.828 158 V CB 0.872 32.643 31.823 -0.086 0.000 1.081 158 V HN 0.717 nan 8.190 nan 0.000 0.449 159 P HA 0.179 nan 4.420 nan 0.000 0.258 159 P C 1.144 178.657 177.300 0.355 0.000 1.172 159 P CA 1.663 64.918 63.100 0.257 0.000 0.762 159 P CB 0.529 32.438 31.700 0.348 0.000 0.764 160 G N 2.134 111.093 108.800 0.265 0.000 2.284 160 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.216 160 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.216 160 G C 0.456 175.376 174.900 0.034 0.000 1.009 160 G CA -0.049 45.174 45.100 0.204 0.000 0.625 160 G HN 0.823 nan 8.290 nan 0.000 0.501 161 A N 0.479 123.301 122.820 0.004 0.000 2.425 161 A HA 0.468 4.788 4.320 -0.000 0.000 0.242 161 A C 0.355 178.004 177.584 0.109 0.000 1.077 161 A CA 0.777 52.817 52.037 0.004 0.000 0.781 161 A CB 0.229 19.216 19.000 -0.022 0.000 1.020 161 A HN 0.443 nan 8.150 nan 0.000 0.494 162 D N 0.889 121.421 120.400 0.220 0.000 2.383 162 D HA 0.075 4.715 4.640 -0.000 0.000 0.245 162 D C 1.067 177.442 176.300 0.124 0.000 1.263 162 D CA 0.222 54.313 54.000 0.151 0.000 0.936 162 D CB 0.362 41.242 40.800 0.134 0.000 1.053 162 D HN 0.555 nan 8.370 nan 0.000 0.507 163 K N 2.022 122.467 120.400 0.075 0.000 2.160 163 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 163 K C 1.826 178.428 176.600 0.003 0.000 1.047 163 K CA 1.259 57.581 56.287 0.059 0.000 0.930 163 K CB 0.023 32.544 32.500 0.036 0.000 0.720 163 K HN 0.529 nan 8.250 nan 0.000 0.450 164 G N 0.294 109.067 108.800 -0.045 0.000 2.421 164 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 164 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 164 G C 1.203 175.992 174.900 -0.185 0.000 1.171 164 G CA 0.564 45.607 45.100 -0.094 0.000 0.775 164 G HN 0.357 nan 8.290 nan 0.000 0.543 165 Q N -0.905 118.660 119.800 -0.390 0.000 2.282 165 Q HA 0.237 4.577 4.340 -0.000 0.000 0.206 165 Q C -0.341 175.198 176.000 -0.768 0.000 0.878 165 Q CA -0.056 55.341 55.803 -0.675 0.000 0.944 165 Q CB 0.658 28.680 28.738 -1.194 0.000 1.100 165 Q HN 0.616 nan 8.270 nan 0.000 0.509 166 F N -1.413 118.556 119.950 0.032 0.000 2.505 166 F HA 0.304 4.831 4.527 -0.001 0.000 0.383 166 F C -2.073 173.757 175.800 0.050 0.000 1.509 166 F CA -1.807 56.221 58.000 0.046 0.000 1.101 166 F CB 0.464 39.492 39.000 0.048 0.000 1.367 166 F HN -0.108 nan 8.300 nan 0.000 0.523 167 P HA -0.227 nan 4.420 nan 0.000 0.218 167 P C 1.292 178.671 177.300 0.133 0.000 1.150 167 P CA 1.579 64.748 63.100 0.114 0.000 0.841 167 P CB 0.365 32.108 31.700 0.071 0.000 0.784 168 N N -0.660 118.136 118.700 0.160 0.000 2.149 168 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 168 N C 1.653 177.267 175.510 0.172 0.000 1.019 168 N CA 0.883 54.029 53.050 0.161 0.000 0.857 168 N CB -0.818 37.783 38.487 0.191 0.000 0.997 168 N HN 0.116 nan 8.380 nan 0.000 0.426 169 L N -0.998 120.338 121.223 0.188 0.000 2.376 169 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 169 L C 1.155 178.108 176.870 0.139 0.000 1.133 169 L CA 0.507 55.443 54.840 0.161 0.000 0.816 169 L CB -0.109 42.023 42.059 0.121 0.000 0.933 169 L HN 0.341 nan 8.230 nan 0.000 0.449 170 c N -1.870 116.810 118.600 0.134 0.000 3.228 170 c HA 0.107 4.677 4.570 -0.000 0.000 0.290 170 c C 2.606 176.759 174.090 0.106 0.000 1.301 170 c CA -0.596 55.801 56.329 0.114 0.000 1.703 170 c CB -0.256 42.310 42.510 0.093 0.000 2.141 170 c HN 0.430 nan 8.230 nan 0.000 0.656 171 R N 1.386 121.953 120.500 0.112 0.000 2.096 171 R HA -0.112 4.228 4.340 -0.000 0.000 0.240 171 R C 1.613 177.974 176.300 0.102 0.000 1.139 171 R CA 1.645 57.803 56.100 0.098 0.000 0.952 171 R CB -0.213 30.144 30.300 0.096 0.000 0.854 171 R HN 0.502 nan 8.270 nan 0.000 0.436 172 L N 0.017 121.320 121.223 0.133 0.000 2.554 172 L HA 0.069 4.409 4.340 -0.000 0.000 0.226 172 L C 0.679 177.680 176.870 0.218 0.000 1.137 172 L CA -0.532 54.409 54.840 0.168 0.000 0.863 172 L CB -0.097 42.067 42.059 0.175 0.000 0.985 172 L HN 0.198 nan 8.230 nan 0.000 0.451 173 c N 1.140 119.836 118.600 0.160 0.000 2.634 173 c HA 0.145 4.715 4.570 -0.000 0.000 0.417 173 c C 1.795 175.819 174.090 -0.110 0.000 1.334 173 c CA 0.094 56.473 56.329 0.084 0.000 1.829 173 c CB 0.447 43.006 42.510 0.082 0.000 2.665 173 c HN 0.553 nan 8.230 nan 0.000 0.614 174 A N 2.361 124.938 122.820 -0.406 0.000 2.348 174 A HA 0.440 4.759 4.320 -0.000 0.000 0.224 174 A C 1.130 178.557 177.584 -0.260 0.000 1.227 174 A CA 0.502 52.259 52.037 -0.467 0.000 0.885 174 A CB -0.364 18.080 19.000 -0.928 0.000 0.933 174 A HN 1.042 nan 8.150 nan 0.000 0.506 175 G N -0.571 108.131 108.800 -0.163 0.000 2.527 175 G HA2 0.411 4.370 3.960 -0.000 0.000 0.248 175 G HA3 0.411 4.370 3.960 -0.000 0.000 0.248 175 G C -0.176 174.680 174.900 -0.073 0.000 1.231 175 G CA 0.035 45.074 45.100 -0.102 0.000 0.838 175 G HN 0.089 nan 8.290 nan 0.000 0.570 176 T N 1.094 115.613 114.554 -0.058 0.000 2.780 176 T HA 0.486 4.836 4.350 -0.000 0.000 0.294 176 T C 1.328 176.010 174.700 -0.030 0.000 0.949 176 T CA 1.084 63.159 62.100 -0.041 0.000 1.074 176 T CB 0.621 69.467 68.868 -0.037 0.000 0.910 176 T HN 1.488 nan 8.240 nan 0.000 0.501 177 G N 3.898 112.684 108.800 -0.023 0.000 2.651 177 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.315 177 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.315 177 G C 0.980 175.871 174.900 -0.015 0.000 1.258 177 G CA 0.392 45.482 45.100 -0.016 0.000 1.002 177 G HN 0.662 nan 8.290 nan 0.000 0.551 178 E N 1.312 121.503 120.200 -0.014 0.000 2.338 178 E HA -0.058 4.292 4.350 -0.000 0.000 0.197 178 E C 2.163 178.753 176.600 -0.017 0.000 1.007 178 E CA 0.748 57.140 56.400 -0.013 0.000 0.849 178 E CB -0.219 29.474 29.700 -0.012 0.000 0.774 178 E HN 0.423 nan 8.360 nan 0.000 0.506 179 N N 1.198 119.884 118.700 -0.023 0.000 2.515 179 N HA -0.064 4.676 4.740 -0.000 0.000 0.185 179 N C 0.508 176.001 175.510 -0.029 0.000 1.109 179 N CA 0.250 53.282 53.050 -0.031 0.000 0.903 179 N CB 0.044 38.508 38.487 -0.039 0.000 0.969 179 N HN 0.063 nan 8.380 nan 0.000 0.450 180 K N 0.255 120.642 120.400 -0.022 0.000 2.447 180 K HA -0.016 4.304 4.320 -0.000 0.000 0.281 180 K C 0.608 177.212 176.600 0.007 0.000 1.031 180 K CA 0.192 56.469 56.287 -0.016 0.000 1.019 180 K CB 0.189 32.683 32.500 -0.009 0.000 0.918 180 K HN 0.179 nan 8.250 nan 0.000 0.476 181 c N 2.791 121.404 118.600 0.022 0.000 4.497 181 c HA -0.194 4.376 4.570 -0.000 0.000 0.268 181 c C 0.545 174.667 174.090 0.052 0.000 1.343 181 c CA 0.268 56.632 56.329 0.058 0.000 1.742 181 c CB -2.363 40.187 42.510 0.066 0.000 1.450 181 c HN 0.922 nan 8.230 nan 0.000 0.733 182 A N -0.171 122.651 122.820 0.004 0.000 2.407 182 A HA 0.532 4.851 4.320 -0.000 0.000 0.248 182 A C -0.220 177.315 177.584 -0.082 0.000 1.082 182 A CA 0.236 52.257 52.037 -0.028 0.000 0.785 182 A CB 0.011 18.965 19.000 -0.077 0.000 1.020 182 A HN 1.142 nan 8.150 nan 0.000 0.489 183 F N 3.162 122.949 119.950 -0.271 0.000 2.660 183 F HA 0.422 4.949 4.527 -0.000 0.000 0.342 183 F C 0.747 175.982 175.800 -0.941 0.000 1.195 183 F CA 0.643 58.365 58.000 -0.463 0.000 1.300 183 F CB -0.366 38.544 39.000 -0.150 0.000 1.616 183 F HN 0.673 nan 8.300 nan 0.000 0.592 184 S N -0.602 114.350 115.700 -1.247 0.000 2.661 184 S HA 0.258 4.727 4.470 -0.000 0.000 0.268 184 S C 0.439 174.604 174.600 -0.726 0.000 1.162 184 S CA -0.137 57.477 58.200 -0.976 0.000 0.817 184 S CB 0.837 63.820 63.200 -0.362 0.000 1.141 184 S HN 0.218 nan 8.310 nan 0.000 0.477 185 S N -0.067 115.472 115.700 -0.269 0.000 2.603 185 S HA 0.043 4.513 4.470 -0.000 0.000 0.220 185 S C 1.111 175.694 174.600 -0.030 0.000 0.967 185 S CA 0.042 58.237 58.200 -0.008 0.000 0.920 185 S CB -0.395 62.852 63.200 0.079 0.000 0.773 185 S HN 0.580 nan 8.310 nan 0.000 0.529 186 Q N 1.014 120.760 119.800 -0.089 0.000 2.291 186 Q HA 0.085 4.424 4.340 -0.000 0.000 0.205 186 Q C 0.478 176.448 176.000 -0.050 0.000 0.970 186 Q CA 0.895 56.663 55.803 -0.057 0.000 0.876 186 Q CB -0.207 28.492 28.738 -0.064 0.000 0.935 186 Q HN 0.791 nan 8.270 nan 0.000 0.455 187 E N 1.311 121.478 120.200 -0.056 0.000 2.081 187 E HA 0.121 4.471 4.350 -0.000 0.000 0.281 187 E C -2.074 174.554 176.600 0.047 0.000 0.986 187 E CA -2.315 54.070 56.400 -0.025 0.000 0.796 187 E CB 1.292 30.989 29.700 -0.006 0.000 1.085 187 E HN -0.162 nan 8.360 nan 0.000 0.398 188 P HA -0.124 nan 4.420 nan 0.000 0.222 188 P C -0.083 177.374 177.300 0.262 0.000 1.147 188 P CA 0.967 64.094 63.100 0.045 0.000 0.790 188 P CB 0.083 31.743 31.700 -0.067 0.000 0.780 189 Y N -1.949 118.401 120.300 0.083 0.000 2.583 189 Y HA 0.278 4.828 4.550 -0.001 0.000 0.294 189 Y C 0.658 176.624 175.900 0.110 0.000 1.170 189 Y CA -2.038 56.106 58.100 0.075 0.000 1.265 189 Y CB -1.357 37.141 38.460 0.063 0.000 1.119 189 Y HN -0.093 nan 8.280 nan 0.000 0.522 190 F N 0.415 120.424 119.950 0.097 0.000 2.384 190 F HA 0.489 5.015 4.527 -0.001 0.000 0.338 190 F C 0.959 176.725 175.800 -0.055 0.000 1.103 190 F CA -0.086 57.894 58.000 -0.033 0.000 1.157 190 F CB 0.717 39.653 39.000 -0.106 0.000 1.167 190 F HN 0.028 nan 8.300 nan 0.000 0.529 191 S N 3.393 118.436 115.700 -1.095 0.000 3.845 191 S HA -0.288 4.182 4.470 -0.000 0.000 0.641 191 S C 0.670 175.039 174.600 -0.385 0.000 1.900 191 S CA 0.461 58.093 58.200 -0.947 0.000 2.062 191 S CB -1.084 61.550 63.200 -0.943 0.000 0.327 191 S HN 0.792 nan 8.310 nan 0.000 1.788 192 Y N 0.871 121.035 120.300 -0.227 0.000 2.114 192 Y HA -0.137 4.413 4.550 -0.001 0.000 0.282 192 Y C 2.968 178.826 175.900 -0.070 0.000 1.165 192 Y CA 1.963 59.985 58.100 -0.130 0.000 1.148 192 Y CB -0.896 37.469 38.460 -0.159 0.000 0.972 192 Y HN 0.495 nan 8.280 nan 0.000 0.504 193 S N -0.538 115.236 115.700 0.123 0.000 2.383 193 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 193 S C 2.320 176.982 174.600 0.103 0.000 1.026 193 S CA 1.011 59.279 58.200 0.113 0.000 0.981 193 S CB -0.772 62.475 63.200 0.079 0.000 0.818 193 S HN 0.654 nan 8.310 nan 0.000 0.472 194 G N 0.944 109.786 108.800 0.072 0.000 2.403 194 G HA2 0.039 3.998 3.960 -0.000 0.000 0.216 194 G HA3 0.039 3.998 3.960 -0.000 0.000 0.216 194 G C 1.526 176.434 174.900 0.013 0.000 1.154 194 G CA 0.725 45.894 45.100 0.114 0.000 0.784 194 G HN 0.540 nan 8.290 nan 0.000 0.538 195 A N 0.259 123.080 122.820 0.001 0.000 1.972 195 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 195 A C 2.104 179.657 177.584 -0.051 0.000 1.169 195 A CA 1.416 53.430 52.037 -0.038 0.000 0.635 195 A CB -0.463 18.540 19.000 0.005 0.000 0.810 195 A HN 0.363 nan 8.150 nan 0.000 0.446 196 F N 0.487 120.338 119.950 -0.166 0.000 2.234 196 F HA 0.033 4.560 4.527 -0.000 0.000 0.296 196 F C 2.010 177.670 175.800 -0.233 0.000 1.089 196 F CA 1.564 59.439 58.000 -0.209 0.000 1.343 196 F CB -0.255 38.625 39.000 -0.201 0.000 1.040 196 F HN 0.200 nan 8.300 nan 0.000 0.498 197 K N -0.471 119.738 120.400 -0.318 0.000 2.147 197 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 197 K C 2.486 178.757 176.600 -0.547 0.000 1.049 197 K CA 1.380 57.439 56.287 -0.380 0.000 0.936 197 K CB -0.705 31.733 32.500 -0.104 0.000 0.722 197 K HN 0.454 nan 8.250 nan 0.000 0.446 198 c N 0.851 118.925 118.600 -0.877 0.000 2.425 198 c HA -0.096 4.473 4.570 -0.000 0.000 0.277 198 c C 2.479 176.278 174.090 -0.485 0.000 1.280 198 c CA 0.717 56.364 56.329 -1.138 0.000 1.744 198 c CB -0.904 40.948 42.510 -1.097 0.000 1.989 198 c HN 0.610 nan 8.230 nan 0.000 0.491 199 L N 1.558 122.563 121.223 -0.364 0.000 2.023 199 L HA 0.016 4.356 4.340 -0.000 0.000 0.205 199 L C 2.829 179.594 176.870 -0.176 0.000 1.073 199 L CA 1.883 56.600 54.840 -0.204 0.000 0.745 199 L CB -0.920 41.075 42.059 -0.107 0.000 0.900 199 L HN 0.284 nan 8.230 nan 0.000 0.435 200 R N -0.307 119.984 120.500 -0.347 0.000 2.096 200 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 200 R C 1.581 177.806 176.300 -0.126 0.000 1.127 200 R CA 1.469 57.426 56.100 -0.238 0.000 0.968 200 R CB -0.620 29.406 30.300 -0.456 0.000 0.861 200 R HN 0.431 nan 8.270 nan 0.000 0.440 201 D N -0.706 119.611 120.400 -0.139 0.000 2.348 201 D HA 0.015 4.655 4.640 -0.000 0.000 0.216 201 D C 1.115 177.402 176.300 -0.022 0.000 0.970 201 D CA 1.100 55.074 54.000 -0.043 0.000 0.889 201 D CB 0.050 40.877 40.800 0.045 0.000 0.912 201 D HN 0.456 nan 8.370 nan 0.000 0.524 202 G N 0.177 108.947 108.800 -0.049 0.000 2.147 202 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 202 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 202 G C 1.196 176.089 174.900 -0.012 0.000 1.005 202 G CA 0.629 45.715 45.100 -0.025 0.000 0.713 202 G HN 0.493 nan 8.290 nan 0.000 0.515 203 A N -0.740 122.068 122.820 -0.020 0.000 1.929 203 A HA 0.553 4.872 4.320 -0.000 0.000 0.216 203 A C 1.733 179.313 177.584 -0.006 0.000 1.176 203 A CA 2.213 54.265 52.037 0.026 0.000 0.628 203 A CB -0.053 19.019 19.000 0.120 0.000 0.816 203 A HN 1.910 nan 8.150 nan 0.000 0.444 204 G N -2.233 106.532 108.800 -0.057 0.000 2.714 204 G HA2 0.466 4.426 3.960 -0.000 0.000 0.292 204 G HA3 0.466 4.426 3.960 -0.000 0.000 0.292 204 G C -0.522 174.353 174.900 -0.041 0.000 1.308 204 G CA 0.003 45.067 45.100 -0.059 0.000 0.964 204 G HN 0.001 nan 8.290 nan 0.000 0.484 205 D N -1.350 119.027 120.400 -0.038 0.000 2.324 205 D HA 0.056 4.696 4.640 -0.000 0.000 0.212 205 D C 0.475 176.829 176.300 0.092 0.000 0.984 205 D CA 0.720 54.741 54.000 0.035 0.000 0.885 205 D CB 1.364 42.121 40.800 -0.072 0.000 0.996 205 D HN 0.135 nan 8.370 nan 0.000 0.505 206 V N 0.345 120.219 119.914 -0.068 0.000 2.709 206 V HA 0.673 4.792 4.120 -0.000 0.000 0.308 206 V C -1.631 174.197 176.094 -0.444 0.000 1.062 206 V CA -0.754 61.411 62.300 -0.225 0.000 0.901 206 V CB 1.802 33.447 31.823 -0.296 0.000 1.003 206 V HN 0.084 nan 8.190 nan 0.000 0.425 207 A N 6.090 128.659 122.820 -0.418 0.000 2.318 207 A HA 0.841 5.160 4.320 -0.000 0.000 0.317 207 A C -1.140 176.183 177.584 -0.435 0.000 1.159 207 A CA -0.384 51.445 52.037 -0.346 0.000 0.799 207 A CB 0.704 19.649 19.000 -0.092 0.000 1.194 207 A HN 0.749 nan 8.150 nan 0.000 0.479 208 F N 3.700 123.576 119.950 -0.123 0.000 2.335 208 F HA 0.510 5.037 4.527 -0.000 0.000 0.365 208 F C 0.617 176.445 175.800 0.046 0.000 1.122 208 F CA -0.191 57.790 58.000 -0.032 0.000 1.151 208 F CB 0.437 39.397 39.000 -0.068 0.000 1.282 208 F HN 0.603 nan 8.300 nan 0.000 0.513 209 I N 0.206 120.906 120.570 0.217 0.000 3.631 209 I HA 0.733 4.903 4.170 -0.000 0.000 0.294 209 I C -0.682 175.593 176.117 0.263 0.000 1.154 209 I CA -1.739 59.718 61.300 0.262 0.000 1.092 209 I CB 1.998 40.087 38.000 0.147 0.000 1.367 209 I HN 0.335 nan 8.210 nan 0.000 0.470 210 R N -0.136 120.468 120.500 0.174 0.000 2.700 210 R HA 0.473 4.813 4.340 -0.000 0.000 0.253 210 R C 0.367 176.580 176.300 -0.144 0.000 1.091 210 R CA -0.330 55.785 56.100 0.024 0.000 1.104 210 R CB 0.769 30.914 30.300 -0.259 0.000 1.202 210 R HN 0.648 nan 8.270 nan 0.000 0.532 211 E N 0.573 120.670 120.200 -0.173 0.000 2.118 211 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 211 E C 1.514 177.928 176.600 -0.311 0.000 0.992 211 E CA 2.177 58.374 56.400 -0.338 0.000 0.804 211 E CB -0.617 28.530 29.700 -0.921 0.000 0.741 211 E HN 0.694 nan 8.360 nan 0.000 0.458 212 S N -0.459 115.032 115.700 -0.348 0.000 2.496 212 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 212 S C 1.812 176.312 174.600 -0.167 0.000 0.996 212 S CA 0.658 58.743 58.200 -0.192 0.000 0.927 212 S CB -0.751 62.249 63.200 -0.334 0.000 0.774 212 S HN 0.266 nan 8.310 nan 0.000 0.524 213 T N 2.523 116.872 114.554 -0.343 0.000 2.685 213 T HA -0.156 4.193 4.350 -0.000 0.000 0.268 213 T C 1.774 176.166 174.700 -0.513 0.000 1.034 213 T CA 1.583 63.450 62.100 -0.388 0.000 1.149 213 T CB -0.953 67.685 68.868 -0.382 0.000 0.860 213 T HN 0.330 nan 8.240 nan 0.000 0.449 214 V N 0.358 119.813 119.914 -0.765 0.000 2.407 214 V HA -0.107 4.013 4.120 -0.000 0.000 0.248 214 V C 1.983 177.754 176.094 -0.537 0.000 1.055 214 V CA 1.611 63.336 62.300 -0.958 0.000 1.049 214 V CB -0.684 30.506 31.823 -1.055 0.000 0.662 214 V HN 0.450 nan 8.190 nan 0.000 0.455 215 F N 0.731 120.534 119.950 -0.246 0.000 2.293 215 F HA 0.033 4.560 4.527 -0.000 0.000 0.297 215 F C 2.376 178.101 175.800 -0.125 0.000 1.089 215 F CA 1.647 59.561 58.000 -0.143 0.000 1.377 215 F CB -0.370 38.543 39.000 -0.145 0.000 1.051 215 F HN 0.251 nan 8.300 nan 0.000 0.511 216 E N 0.041 120.260 120.200 0.032 0.000 2.051 216 E HA -0.146 4.203 4.350 -0.000 0.000 0.189 216 E C 1.452 178.044 176.600 -0.014 0.000 0.979 216 E CA 1.313 57.700 56.400 -0.021 0.000 0.803 216 E CB -0.174 29.474 29.700 -0.088 0.000 0.761 216 E HN 0.274 nan 8.360 nan 0.000 0.451 217 D N 0.206 120.591 120.400 -0.025 0.000 2.312 217 D HA -0.003 4.636 4.640 -0.000 0.000 0.211 217 D C 0.198 176.542 176.300 0.073 0.000 0.964 217 D CA 0.763 54.796 54.000 0.054 0.000 0.877 217 D CB 0.263 41.167 40.800 0.174 0.000 0.924 217 D HN 0.102 nan 8.370 nan 0.000 0.515 218 L N 1.122 122.370 121.223 0.042 0.000 2.401 218 L HA 0.183 4.522 4.340 -0.000 0.000 0.263 218 L C 1.137 178.035 176.870 0.046 0.000 1.004 218 L CA -0.359 54.511 54.840 0.050 0.000 0.881 218 L CB 1.804 43.897 42.059 0.057 0.000 1.219 218 L HN -0.177 nan 8.230 nan 0.000 0.441 219 S N -0.668 115.061 115.700 0.048 0.000 2.428 219 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 219 S C 0.617 175.250 174.600 0.055 0.000 1.014 219 S CA 0.231 58.462 58.200 0.051 0.000 0.957 219 S CB -0.041 63.181 63.200 0.036 0.000 0.784 219 S HN 0.630 nan 8.310 nan 0.000 0.499 220 D N 1.913 122.343 120.400 0.050 0.000 2.313 220 D HA 0.156 4.795 4.640 -0.000 0.000 0.239 220 D C 0.934 177.267 176.300 0.055 0.000 1.142 220 D CA -0.370 53.659 54.000 0.048 0.000 0.847 220 D CB 1.059 41.883 40.800 0.039 0.000 1.082 220 D HN 0.284 nan 8.370 nan 0.000 0.480 221 E N 3.471 123.705 120.200 0.057 0.000 2.160 221 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 221 E C 1.386 178.015 176.600 0.048 0.000 0.991 221 E CA 1.150 57.587 56.400 0.062 0.000 0.810 221 E CB 0.097 29.833 29.700 0.060 0.000 0.742 221 E HN 0.583 nan 8.360 nan 0.000 0.466 222 A N 1.493 124.336 122.820 0.038 0.000 1.877 222 A HA -0.208 4.111 4.320 -0.000 0.000 0.216 222 A C 1.985 179.588 177.584 0.032 0.000 1.186 222 A CA 1.626 53.679 52.037 0.027 0.000 0.620 222 A CB -0.488 18.524 19.000 0.020 0.000 0.822 222 A HN 0.339 nan 8.150 nan 0.000 0.443 223 E N -0.480 119.751 120.200 0.053 0.000 2.150 223 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 223 E C 2.134 178.827 176.600 0.155 0.000 0.985 223 E CA 1.207 57.660 56.400 0.088 0.000 0.814 223 E CB -0.244 29.526 29.700 0.117 0.000 0.752 223 E HN 0.795 nan 8.360 nan 0.000 0.466 224 R N 0.947 121.521 120.500 0.123 0.000 2.339 224 R HA -0.053 4.287 4.340 -0.000 0.000 0.199 224 R C 0.731 177.096 176.300 0.109 0.000 1.018 224 R CA 0.878 57.062 56.100 0.141 0.000 1.036 224 R CB 0.101 30.387 30.300 -0.024 0.000 0.899 224 R HN -0.049 nan 8.270 nan 0.000 0.473 225 D N 1.538 121.971 120.400 0.054 0.000 2.347 225 D HA -0.046 4.594 4.640 -0.000 0.000 0.213 225 D C 0.704 176.977 176.300 -0.045 0.000 0.985 225 D CA 0.700 54.705 54.000 0.009 0.000 0.879 225 D CB 0.262 41.061 40.800 -0.001 0.000 0.919 225 D HN 0.473 nan 8.370 nan 0.000 0.526 226 E N -0.896 119.241 120.200 -0.104 0.000 2.481 226 E HA -0.014 4.336 4.350 -0.000 0.000 0.195 226 E C -0.260 176.022 176.600 -0.532 0.000 1.047 226 E CA 0.235 56.436 56.400 -0.331 0.000 0.867 226 E CB 0.341 29.753 29.700 -0.479 0.000 0.858 226 E HN 0.281 nan 8.360 nan 0.000 0.513 227 Y N 0.247 120.533 120.300 -0.023 0.000 2.567 227 Y HA 0.375 4.925 4.550 -0.000 0.000 0.333 227 Y C 0.407 176.278 175.900 -0.049 0.000 1.106 227 Y CA -1.059 57.028 58.100 -0.021 0.000 1.157 227 Y CB 1.398 39.870 38.460 0.020 0.000 1.277 227 Y HN -0.147 nan 8.280 nan 0.000 0.490 228 E N 0.673 120.945 120.200 0.120 0.000 2.447 228 E HA 0.625 4.975 4.350 -0.000 0.000 0.279 228 E C -2.247 174.366 176.600 0.021 0.000 1.053 228 E CA -0.885 55.535 56.400 0.032 0.000 0.840 228 E CB 1.655 31.343 29.700 -0.021 0.000 1.409 228 E HN 0.604 nan 8.360 nan 0.000 0.461 229 L N 1.192 122.422 121.223 0.010 0.000 2.342 229 L HA 0.487 4.827 4.340 -0.000 0.000 0.271 229 L C -0.445 176.431 176.870 0.010 0.000 1.008 229 L CA -1.214 53.640 54.840 0.023 0.000 0.818 229 L CB 1.673 43.771 42.059 0.065 0.000 1.296 229 L HN 0.453 nan 8.230 nan 0.000 0.427 230 L N 1.954 123.194 121.223 0.028 0.000 2.260 230 L HA 0.351 4.691 4.340 -0.000 0.000 0.289 230 L C -0.330 176.588 176.870 0.079 0.000 1.057 230 L CA -0.490 54.374 54.840 0.040 0.000 0.811 230 L CB 0.812 42.917 42.059 0.076 0.000 1.184 230 L HN 0.652 nan 8.230 nan 0.000 0.429 231 c N 3.890 122.522 118.600 0.054 0.000 2.520 231 c HA 0.265 4.834 4.570 -0.000 0.000 0.376 231 c C -0.852 173.278 174.090 0.066 0.000 1.268 231 c CA -0.889 55.470 56.329 0.050 0.000 2.414 231 c CB 0.458 42.980 42.510 0.020 0.000 2.521 231 c HN 0.607 nan 8.230 nan 0.000 0.618 232 P HA 0.022 nan 4.420 nan 0.000 0.245 232 P C 0.446 177.788 177.300 0.069 0.000 1.206 232 P CA 1.032 64.180 63.100 0.081 0.000 0.781 232 P CB -0.122 31.631 31.700 0.088 0.000 0.994 233 D N -1.364 119.063 120.400 0.045 0.000 2.336 233 D HA -0.008 4.631 4.640 -0.000 0.000 0.228 233 D C -0.130 176.196 176.300 0.044 0.000 1.120 233 D CA -0.538 53.486 54.000 0.040 0.000 0.839 233 D CB -1.162 39.650 40.800 0.020 0.000 0.932 233 D HN -0.100 nan 8.370 nan 0.000 0.509 234 N N 0.449 119.184 118.700 0.058 0.000 2.756 234 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 234 N C -0.566 174.962 175.510 0.030 0.000 1.062 234 N CA 1.375 54.459 53.050 0.056 0.000 0.696 234 N CB -1.936 36.593 38.487 0.069 0.000 0.946 234 N HN 0.644 nan 8.380 nan 0.000 0.548 235 T N -2.971 111.594 114.554 0.019 0.000 2.864 235 T HA 0.759 5.109 4.350 -0.000 0.000 0.289 235 T C 0.026 174.717 174.700 -0.014 0.000 1.082 235 T CA -0.960 61.139 62.100 -0.002 0.000 1.009 235 T CB 2.548 71.414 68.868 -0.004 0.000 1.234 235 T HN 0.176 nan 8.240 nan 0.000 0.526 236 R N 0.146 120.627 120.500 -0.033 0.000 2.599 236 R HA 0.754 5.094 4.340 -0.000 0.000 0.295 236 R C -0.991 175.290 176.300 -0.030 0.000 0.963 236 R CA -0.847 55.225 56.100 -0.046 0.000 0.883 236 R CB 1.901 32.147 30.300 -0.091 0.000 1.171 236 R HN 0.528 nan 8.270 nan 0.000 0.450 237 K N 2.055 122.445 120.400 -0.017 0.000 2.443 237 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 237 K C -2.639 173.961 176.600 -0.001 0.000 0.972 237 K CA -2.165 54.115 56.287 -0.011 0.000 0.833 237 K CB 1.939 34.437 32.500 -0.005 0.000 1.317 237 K HN 0.222 nan 8.250 nan 0.000 0.441 238 P HA -0.038 nan 4.420 nan 0.000 0.272 238 P C 0.829 178.156 177.300 0.045 0.000 1.240 238 P CA -0.441 62.669 63.100 0.015 0.000 0.791 238 P CB 0.424 32.132 31.700 0.014 0.000 0.978 239 V N -1.148 118.801 119.914 0.059 0.000 2.594 239 V HA -0.245 3.875 4.120 -0.000 0.000 0.253 239 V C 1.228 177.528 176.094 0.344 0.000 1.069 239 V CA 2.364 64.723 62.300 0.098 0.000 1.082 239 V CB -1.945 29.813 31.823 -0.109 0.000 0.680 239 V HN 0.528 nan 8.190 nan 0.000 0.469 240 D N -0.743 119.834 120.400 0.295 0.000 2.349 240 D HA -0.025 4.615 4.640 -0.000 0.000 0.224 240 D C 1.655 177.848 176.300 -0.178 0.000 1.029 240 D CA 0.300 54.453 54.000 0.255 0.000 0.879 240 D CB -0.246 40.678 40.800 0.208 0.000 0.906 240 D HN 0.350 nan 8.370 nan 0.000 0.528 241 K N 0.492 120.824 120.400 -0.114 0.000 2.410 241 K HA 0.094 4.414 4.320 -0.000 0.000 0.200 241 K C 0.838 177.277 176.600 -0.269 0.000 1.023 241 K CA -0.228 55.921 56.287 -0.229 0.000 1.149 241 K CB -0.197 32.250 32.500 -0.089 0.000 0.859 241 K HN 0.380 nan 8.250 nan 0.000 0.514 242 F N 1.105 121.048 119.950 -0.012 0.000 2.176 242 F HA -0.233 4.293 4.527 -0.001 0.000 0.301 242 F C 1.566 177.297 175.800 -0.115 0.000 1.071 242 F CA 1.099 59.072 58.000 -0.045 0.000 1.289 242 F CB -0.739 38.220 39.000 -0.068 0.000 1.028 242 F HN -0.136 nan 8.300 nan 0.000 0.494 243 K N 0.316 120.373 120.400 -0.571 0.000 2.147 243 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 243 K C 1.364 177.980 176.600 0.026 0.000 1.049 243 K CA 1.622 57.697 56.287 -0.353 0.000 0.936 243 K CB -0.326 31.931 32.500 -0.404 0.000 0.722 243 K HN 0.402 nan 8.250 nan 0.000 0.446 244 D N -0.747 119.624 120.400 -0.047 0.000 2.346 244 D HA -0.020 4.620 4.640 -0.000 0.000 0.206 244 D C 0.157 176.436 176.300 -0.036 0.000 1.001 244 D CA 0.479 54.464 54.000 -0.025 0.000 0.871 244 D CB 0.356 41.119 40.800 -0.061 0.000 0.943 244 D HN 0.064 nan 8.370 nan 0.000 0.518 245 c N 3.463 122.073 118.600 0.017 0.000 3.002 245 c HA 0.319 4.889 4.570 -0.000 0.000 0.248 245 c C -0.773 173.389 174.090 0.120 0.000 1.153 245 c CA -0.473 55.867 56.329 0.019 0.000 1.502 245 c CB -1.196 41.340 42.510 0.044 0.000 1.805 245 c HN 0.355 nan 8.230 nan 0.000 0.450 246 H N 2.485 121.645 119.070 0.150 0.000 3.016 246 H HA 0.353 4.909 4.556 -0.001 0.000 0.362 246 H C -0.127 175.322 175.328 0.202 0.000 1.233 246 H CA -0.863 55.306 56.048 0.200 0.000 1.124 246 H CB 0.766 30.698 29.762 0.284 0.000 1.850 246 H HN 0.314 nan 8.280 nan 0.000 0.549 247 L N 0.241 121.652 121.223 0.313 0.000 2.240 247 L HA 0.356 4.696 4.340 -0.000 0.000 0.211 247 L C 0.956 177.983 176.870 0.262 0.000 1.106 247 L CA 1.165 56.163 54.840 0.262 0.000 0.793 247 L CB -0.139 42.083 42.059 0.272 0.000 0.927 247 L HN 0.741 nan 8.230 nan 0.000 0.446 248 A N -0.540 122.449 122.820 0.282 0.000 2.597 248 A HA 0.590 4.910 4.320 -0.000 0.000 0.292 248 A C -1.240 176.255 177.584 -0.150 0.000 1.057 248 A CA -0.645 51.382 52.037 -0.017 0.000 0.674 248 A CB 1.480 20.275 19.000 -0.342 0.000 1.278 248 A HN -0.021 nan 8.150 nan 0.000 0.416 249 R N 0.757 120.865 120.500 -0.653 0.000 2.343 249 R HA 0.617 4.957 4.340 -0.000 0.000 0.320 249 R C -1.132 174.703 176.300 -0.775 0.000 0.956 249 R CA -0.204 55.399 56.100 -0.828 0.000 0.836 249 R CB 1.344 31.091 30.300 -0.921 0.000 1.151 249 R HN 1.146 nan 8.270 nan 0.000 0.450 250 V N 1.841 121.325 119.914 -0.716 0.000 2.823 250 V HA 0.671 4.790 4.120 -0.000 0.000 0.312 250 V C -2.584 173.224 176.094 -0.477 0.000 1.072 250 V CA -2.709 59.209 62.300 -0.637 0.000 0.937 250 V CB 1.941 33.308 31.823 -0.760 0.000 1.013 250 V HN 0.598 nan 8.190 nan 0.000 0.430 251 P HA 0.237 nan 4.420 nan 0.000 0.275 251 P C 0.038 177.443 177.300 0.175 0.000 1.228 251 P CA 0.143 63.158 63.100 -0.141 0.000 0.786 251 P CB 0.758 32.174 31.700 -0.474 0.000 0.927 252 S N 1.625 117.554 115.700 0.381 0.000 2.589 252 S HA 0.081 4.551 4.470 -0.000 0.000 0.265 252 S C 0.373 175.418 174.600 0.742 0.000 1.342 252 S CA -0.417 58.196 58.200 0.688 0.000 1.005 252 S CB -0.450 62.970 63.200 0.366 0.000 0.909 252 S HN 0.426 nan 8.310 nan 0.000 0.555 253 H N 0.339 119.780 119.070 0.618 0.000 3.038 253 H HA 0.358 4.913 4.556 -0.000 0.000 0.338 253 H C 0.381 175.956 175.328 0.413 0.000 1.041 253 H CA 0.219 56.560 56.048 0.488 0.000 1.394 253 H CB 0.315 30.342 29.762 0.442 0.000 1.357 253 H HN 0.787 nan 8.280 nan 0.000 0.600 254 A N 2.977 126.058 122.820 0.436 0.000 2.498 254 A HA 0.426 4.746 4.320 -0.000 0.000 0.298 254 A C -0.643 177.088 177.584 0.246 0.000 1.075 254 A CA -0.764 51.446 52.037 0.288 0.000 0.714 254 A CB 1.275 20.265 19.000 -0.016 0.000 1.299 254 A HN 0.463 nan 8.150 nan 0.000 0.407 255 V N 1.768 121.847 119.914 0.275 0.000 2.521 255 V HA 0.377 4.497 4.120 -0.000 0.000 0.286 255 V C 0.478 176.613 176.094 0.069 0.000 1.034 255 V CA 0.021 62.464 62.300 0.239 0.000 1.045 255 V CB 0.679 32.716 31.823 0.356 0.000 0.974 255 V HN 0.975 nan 8.190 nan 0.000 0.480 256 V N 2.454 122.364 119.914 -0.007 0.000 2.667 256 V HA 1.064 5.184 4.120 -0.000 0.000 0.308 256 V C -0.037 176.004 176.094 -0.088 0.000 1.048 256 V CA -0.323 61.948 62.300 -0.047 0.000 0.928 256 V CB 1.409 33.208 31.823 -0.041 0.000 1.004 256 V HN 1.138 nan 8.190 nan 0.000 0.444 257 A N 3.554 126.336 122.820 -0.064 0.000 2.552 257 A HA 0.851 5.171 4.320 -0.000 0.000 0.288 257 A C -0.254 177.308 177.584 -0.038 0.000 1.193 257 A CA -1.289 50.709 52.037 -0.065 0.000 0.713 257 A CB 1.305 20.282 19.000 -0.039 0.000 1.305 257 A HN 0.923 nan 8.150 nan 0.000 0.424 258 R N -0.137 120.345 120.500 -0.030 0.000 2.738 258 R HA 0.325 4.665 4.340 -0.000 0.000 0.268 258 R C 0.952 177.250 176.300 -0.004 0.000 1.062 258 R CA 0.348 56.442 56.100 -0.010 0.000 1.158 258 R CB 0.521 30.818 30.300 -0.005 0.000 1.046 258 R HN 0.656 nan 8.270 nan 0.000 0.493 259 S N 0.264 115.966 115.700 0.003 0.000 2.425 259 S HA 0.049 4.519 4.470 -0.000 0.000 0.225 259 S C 0.358 174.960 174.600 0.003 0.000 1.024 259 S CA 0.274 58.476 58.200 0.003 0.000 0.951 259 S CB 0.579 63.783 63.200 0.007 0.000 0.796 259 S HN 0.288 nan 8.310 nan 0.000 0.498 260 V N 3.223 123.138 119.914 0.003 0.000 2.334 260 V HA 0.382 4.502 4.120 -0.000 0.000 0.281 260 V C -0.348 175.747 176.094 0.001 0.000 1.016 260 V CA -0.784 61.518 62.300 0.002 0.000 0.832 260 V CB 0.462 32.285 31.823 0.001 0.000 0.999 260 V HN 0.613 nan 8.190 nan 0.000 0.439 261 N N 3.173 121.874 118.700 0.002 0.000 2.746 261 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 261 N C 1.184 176.694 175.510 -0.001 0.000 1.055 261 N CA 0.391 53.442 53.050 0.002 0.000 0.699 261 N CB -0.591 37.896 38.487 0.000 0.000 0.919 261 N HN 0.902 nan 8.380 nan 0.000 0.548 262 G N 0.227 109.027 108.800 -0.000 0.000 2.539 262 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.215 262 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.215 262 G C 0.596 175.495 174.900 -0.001 0.000 1.141 262 G CA 0.719 45.815 45.100 -0.006 0.000 0.806 262 G HN 0.434 nan 8.290 nan 0.000 0.533 263 K N -0.612 119.795 120.400 0.013 0.000 3.299 263 K HA -0.175 4.144 4.320 -0.000 0.000 0.284 263 K C 0.940 177.570 176.600 0.050 0.000 1.235 263 K CA 0.682 56.985 56.287 0.026 0.000 0.833 263 K CB -1.534 30.977 32.500 0.018 0.000 1.330 263 K HN 0.372 nan 8.250 nan 0.000 0.510 264 E N 1.023 121.253 120.200 0.051 0.000 2.147 264 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 264 E C 1.126 177.806 176.600 0.134 0.000 1.005 264 E CA 2.197 58.644 56.400 0.078 0.000 0.810 264 E CB -0.041 29.685 29.700 0.044 0.000 0.736 264 E HN 0.445 nan 8.360 nan 0.000 0.460 265 D N -0.811 119.655 120.400 0.110 0.000 2.162 265 D HA -0.011 4.629 4.640 -0.000 0.000 0.203 265 D C 1.790 178.177 176.300 0.144 0.000 0.967 265 D CA 1.119 55.207 54.000 0.146 0.000 0.840 265 D CB -0.019 40.843 40.800 0.102 0.000 0.972 265 D HN 0.220 nan 8.370 nan 0.000 0.482 266 A N 0.467 123.342 122.820 0.092 0.000 1.877 266 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 266 A C 2.145 179.776 177.584 0.079 0.000 1.186 266 A CA 0.923 52.999 52.037 0.065 0.000 0.620 266 A CB -0.775 18.248 19.000 0.038 0.000 0.822 266 A HN 0.168 nan 8.150 nan 0.000 0.443 267 I N -1.668 118.972 120.570 0.116 0.000 2.163 267 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 267 I C 2.547 178.766 176.117 0.170 0.000 1.085 267 I CA 1.668 63.065 61.300 0.162 0.000 1.347 267 I CB -0.343 37.758 38.000 0.168 0.000 1.044 267 I HN 0.713 nan 8.210 nan 0.000 0.408 268 W N 3.016 124.339 121.300 0.039 0.000 2.358 268 W HA -0.253 4.406 4.660 -0.000 0.000 0.303 268 W C 2.459 178.997 176.519 0.030 0.000 1.208 268 W CA 2.127 59.489 57.345 0.028 0.000 1.274 268 W CB -0.381 29.098 29.460 0.030 0.000 1.138 268 W HN 0.383 nan 8.180 nan 0.000 0.515 269 N N 1.610 120.254 118.700 -0.093 0.000 2.244 269 N HA -0.217 4.523 4.740 -0.000 0.000 0.183 269 N C 1.915 177.299 175.510 -0.211 0.000 1.016 269 N CA 1.605 54.537 53.050 -0.197 0.000 0.866 269 N CB -1.085 37.371 38.487 -0.051 0.000 0.980 269 N HN 0.272 nan 8.380 nan 0.000 0.430 270 L N 1.295 122.444 121.223 -0.124 0.000 2.012 270 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 270 L C 2.416 179.231 176.870 -0.093 0.000 1.073 270 L CA 1.342 56.132 54.840 -0.084 0.000 0.748 270 L CB -0.743 41.291 42.059 -0.041 0.000 0.891 270 L HN 0.147 nan 8.230 nan 0.000 0.431 271 L N -0.693 120.402 121.223 -0.214 0.000 2.017 271 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 271 L C 2.871 179.507 176.870 -0.390 0.000 1.073 271 L CA 1.621 56.229 54.840 -0.387 0.000 0.745 271 L CB -0.648 40.984 42.059 -0.712 0.000 0.894 271 L HN 0.361 nan 8.230 nan 0.000 0.432 272 R N -0.154 119.931 120.500 -0.691 0.000 2.083 272 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 272 R C 2.382 178.541 176.300 -0.235 0.000 1.137 272 R CA 1.636 57.385 56.100 -0.586 0.000 0.951 272 R CB -0.016 29.796 30.300 -0.814 0.000 0.851 272 R HN 0.436 nan 8.270 nan 0.000 0.434 273 Q N -0.417 119.276 119.800 -0.177 0.000 2.083 273 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 273 Q C 2.129 178.106 176.000 -0.039 0.000 0.969 273 Q CA 1.299 57.047 55.803 -0.092 0.000 0.838 273 Q CB -0.281 28.421 28.738 -0.061 0.000 0.900 273 Q HN 0.384 nan 8.270 nan 0.000 0.436 274 A N 1.617 124.474 122.820 0.063 0.000 1.940 274 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 274 A C 2.120 179.748 177.584 0.074 0.000 1.176 274 A CA 1.913 54.092 52.037 0.236 0.000 0.631 274 A CB -0.678 18.597 19.000 0.458 0.000 0.814 274 A HN 0.459 nan 8.150 nan 0.000 0.446 275 Q N -0.870 118.942 119.800 0.019 0.000 2.119 275 Q HA -0.197 4.142 4.340 -0.000 0.000 0.201 275 Q C 1.584 177.571 176.000 -0.022 0.000 0.972 275 Q CA 1.562 57.377 55.803 0.021 0.000 0.847 275 Q CB -0.075 28.745 28.738 0.137 0.000 0.903 275 Q HN 0.628 nan 8.270 nan 0.000 0.433 276 E N 0.479 120.640 120.200 -0.065 0.000 2.158 276 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 276 E C 1.707 178.204 176.600 -0.173 0.000 0.982 276 E CA 0.917 57.262 56.400 -0.092 0.000 0.823 276 E CB 0.093 29.741 29.700 -0.086 0.000 0.766 276 E HN 0.272 nan 8.360 nan 0.000 0.468 277 K N -0.589 119.636 120.400 -0.292 0.000 2.098 277 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 277 K C 0.928 177.056 176.600 -0.788 0.000 1.051 277 K CA 0.742 56.649 56.287 -0.633 0.000 0.957 277 K CB 0.153 32.068 32.500 -0.974 0.000 0.738 277 K HN 0.002 nan 8.250 nan 0.000 0.447 278 F N -0.534 119.432 119.950 0.026 0.000 2.724 278 F HA 0.351 4.878 4.527 -0.000 0.000 0.310 278 F C 1.045 176.761 175.800 -0.140 0.000 1.107 278 F CA -0.844 57.156 58.000 0.001 0.000 1.218 278 F CB 0.052 39.157 39.000 0.177 0.000 1.042 278 F HN -0.079 nan 8.300 nan 0.000 0.540 279 G N 0.358 109.157 108.800 -0.003 0.000 2.479 279 G HA2 0.053 4.013 3.960 -0.000 0.000 0.275 279 G HA3 0.053 4.013 3.960 -0.000 0.000 0.275 279 G C -0.214 174.730 174.900 0.073 0.000 1.421 279 G CA -0.659 44.458 45.100 0.029 0.000 1.059 279 G HN 0.188 nan 8.290 nan 0.000 0.535 280 K N 0.364 120.844 120.400 0.133 0.000 2.405 280 K HA 0.040 4.360 4.320 -0.000 0.000 0.276 280 K C -0.262 176.345 176.600 0.010 0.000 1.099 280 K CA 0.876 57.197 56.287 0.057 0.000 1.120 280 K CB -0.171 32.330 32.500 0.001 0.000 0.877 280 K HN 0.422 nan 8.250 nan 0.000 0.472 281 D N 3.241 123.643 120.400 0.004 0.000 2.870 281 D HA -0.161 4.479 4.640 -0.000 0.000 0.228 281 D C -0.094 176.206 176.300 -0.001 0.000 1.147 281 D CA 0.811 54.809 54.000 -0.003 0.000 0.757 281 D CB -0.271 40.522 40.800 -0.012 0.000 1.091 281 D HN 0.705 nan 8.370 nan 0.000 0.429 282 K N -0.781 119.623 120.400 0.006 0.000 2.335 282 K HA 0.128 4.448 4.320 -0.000 0.000 0.195 282 K C 0.879 177.485 176.600 0.010 0.000 1.058 282 K CA 0.264 56.545 56.287 -0.010 0.000 0.988 282 K CB 0.941 33.412 32.500 -0.047 0.000 0.880 282 K HN 0.135 nan 8.250 nan 0.000 0.513 283 S N 1.302 117.046 115.700 0.073 0.000 2.575 283 S HA 0.363 4.833 4.470 -0.000 0.000 0.278 283 S C -2.392 172.281 174.600 0.122 0.000 1.139 283 S CA -1.267 57.021 58.200 0.146 0.000 0.954 283 S CB 1.730 65.154 63.200 0.375 0.000 1.054 283 S HN -0.165 nan 8.310 nan 0.000 0.483 284 P HA 0.135 nan 4.420 nan 0.000 0.236 284 P C 0.753 178.100 177.300 0.079 0.000 1.177 284 P CA 0.370 63.510 63.100 0.067 0.000 0.773 284 P CB 0.261 31.992 31.700 0.052 0.000 0.878 285 K N -1.222 119.258 120.400 0.133 0.000 2.202 285 K HA 0.158 4.478 4.320 -0.000 0.000 0.201 285 K C 0.355 177.059 176.600 0.174 0.000 1.051 285 K CA 0.436 56.810 56.287 0.146 0.000 0.977 285 K CB 0.166 32.779 32.500 0.188 0.000 0.792 285 K HN 0.183 nan 8.250 nan 0.000 0.469 286 F N 1.322 121.274 119.950 0.004 0.000 2.604 286 F HA 0.237 4.763 4.527 -0.000 0.000 0.316 286 F C -1.677 174.098 175.800 -0.042 0.000 1.136 286 F CA -0.774 57.142 58.000 -0.140 0.000 0.989 286 F CB 1.528 40.206 39.000 -0.536 0.000 1.258 286 F HN -0.192 nan 8.300 nan 0.000 0.451 287 Q N 6.535 125.732 119.800 -1.004 0.000 2.357 287 Q HA 0.330 4.669 4.340 -0.000 0.000 0.266 287 Q C 0.263 175.594 176.000 -1.114 0.000 1.021 287 Q CA -0.754 54.614 55.803 -0.726 0.000 0.784 287 Q CB 2.662 31.191 28.738 -0.348 0.000 1.243 287 Q HN 0.837 nan 8.270 nan 0.000 0.465 288 L N 2.011 122.708 121.223 -0.876 0.000 2.131 288 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 288 L C -0.185 176.200 176.870 -0.808 0.000 1.092 288 L CA 1.670 55.935 54.840 -0.958 0.000 0.759 288 L CB 0.281 41.728 42.059 -1.020 0.000 0.903 288 L HN 0.520 nan 8.230 nan 0.000 0.435 289 F N 0.061 119.824 119.950 -0.311 0.000 2.310 289 F HA 0.682 5.209 4.527 -0.001 0.000 0.365 289 F C 0.593 176.280 175.800 -0.189 0.000 1.080 289 F CA -0.721 57.158 58.000 -0.201 0.000 1.187 289 F CB 0.609 39.480 39.000 -0.215 0.000 1.465 289 F HN -0.068 nan 8.300 nan 0.000 0.496 290 G N 0.442 109.205 108.800 -0.061 0.000 2.433 290 G HA2 0.448 4.408 3.960 -0.000 0.000 0.306 290 G HA3 0.448 4.408 3.960 -0.000 0.000 0.306 290 G C -1.583 173.258 174.900 -0.099 0.000 1.627 290 G CA -0.802 44.246 45.100 -0.087 0.000 0.893 290 G HN 0.257 nan 8.290 nan 0.000 0.648 291 S N 2.385 118.055 115.700 -0.049 0.000 2.542 291 S HA 0.818 5.288 4.470 -0.000 0.000 0.293 291 S C -2.272 172.316 174.600 -0.020 0.000 1.089 291 S CA -1.002 57.180 58.200 -0.029 0.000 0.961 291 S CB 2.365 65.565 63.200 0.001 0.000 1.062 291 S HN 0.752 nan 8.310 nan 0.000 0.483 292 P HA 0.147 nan 4.420 nan 0.000 0.270 292 P C -0.273 177.032 177.300 0.008 0.000 1.223 292 P CA -0.281 62.820 63.100 0.001 0.000 0.785 292 P CB 0.352 32.060 31.700 0.013 0.000 0.923 293 S N -0.042 115.663 115.700 0.008 0.000 2.546 293 S HA 0.349 4.819 4.470 -0.000 0.000 0.290 293 S C 1.408 176.019 174.600 0.018 0.000 1.290 293 S CA 1.207 59.414 58.200 0.012 0.000 1.069 293 S CB -0.940 62.267 63.200 0.011 0.000 0.846 293 S HN 0.874 nan 8.310 nan 0.000 0.495 294 G N 3.913 112.726 108.800 0.022 0.000 2.313 294 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.215 294 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.215 294 G C -0.108 174.814 174.900 0.036 0.000 1.023 294 G CA -0.200 44.916 45.100 0.028 0.000 0.626 294 G HN 0.647 nan 8.290 nan 0.000 0.503 295 Q N 0.392 120.213 119.800 0.034 0.000 2.297 295 Q HA 0.767 5.107 4.340 -0.000 0.000 0.269 295 Q C -0.343 175.681 176.000 0.040 0.000 1.051 295 Q CA -0.356 55.472 55.803 0.042 0.000 0.869 295 Q CB 1.976 30.736 28.738 0.037 0.000 1.346 295 Q HN 0.448 nan 8.270 nan 0.000 0.457 296 K N 0.869 121.301 120.400 0.053 0.000 2.527 296 K HA 0.199 4.519 4.320 -0.000 0.000 0.260 296 K C -1.197 175.441 176.600 0.063 0.000 0.937 296 K CA -0.748 55.569 56.287 0.049 0.000 0.826 296 K CB 1.550 34.081 32.500 0.051 0.000 1.359 296 K HN 0.456 nan 8.250 nan 0.000 0.434 297 D N 1.237 121.673 120.400 0.060 0.000 2.686 297 D HA -0.187 4.452 4.640 -0.000 0.000 0.235 297 D C -0.497 175.851 176.300 0.081 0.000 1.160 297 D CA 0.660 54.713 54.000 0.088 0.000 0.645 297 D CB -0.752 40.115 40.800 0.111 0.000 1.039 297 D HN 0.194 nan 8.370 nan 0.000 0.423 298 L N 0.484 121.737 121.223 0.050 0.000 2.433 298 L HA 0.140 4.480 4.340 -0.000 0.000 0.275 298 L C 1.752 178.596 176.870 -0.044 0.000 1.128 298 L CA 0.481 55.331 54.840 0.015 0.000 0.875 298 L CB -0.179 41.883 42.059 0.006 0.000 1.171 298 L HN 0.401 nan 8.230 nan 0.000 0.463 299 L N 1.844 123.003 121.223 -0.106 0.000 3.159 299 L HA -0.359 3.981 4.340 -0.000 0.000 0.370 299 L C -0.241 176.264 176.870 -0.608 0.000 1.458 299 L CA 1.346 55.957 54.840 -0.381 0.000 3.093 299 L CB -1.273 40.377 42.059 -0.682 0.000 1.152 299 L HN 0.403 nan 8.230 nan 0.000 0.779 300 F N -0.821 119.201 119.950 0.120 0.000 2.613 300 F HA 0.532 5.059 4.527 -0.001 0.000 0.314 300 F C 0.458 176.375 175.800 0.195 0.000 1.075 300 F CA -1.021 57.115 58.000 0.226 0.000 0.945 300 F CB 0.954 40.122 39.000 0.280 0.000 1.310 300 F HN -0.239 nan 8.300 nan 0.000 0.467 301 K N 1.110 121.749 120.400 0.399 0.000 2.448 301 K HA -0.006 4.314 4.320 -0.000 0.000 0.278 301 K C 0.149 176.846 176.600 0.161 0.000 1.009 301 K CA 0.228 56.633 56.287 0.197 0.000 0.995 301 K CB 0.678 33.251 32.500 0.122 0.000 0.917 301 K HN 0.631 nan 8.250 nan 0.000 0.481 302 D N 0.634 121.076 120.400 0.070 0.000 2.178 302 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 302 D C 1.450 177.736 176.300 -0.023 0.000 0.980 302 D CA 1.459 55.486 54.000 0.045 0.000 0.842 302 D CB 0.217 41.018 40.800 0.001 0.000 0.948 302 D HN 0.548 nan 8.370 nan 0.000 0.472 303 S N -0.725 114.915 115.700 -0.100 0.000 2.556 303 S HA 0.405 4.875 4.470 -0.000 0.000 0.216 303 S C 0.911 175.366 174.600 -0.241 0.000 0.970 303 S CA -0.327 57.778 58.200 -0.159 0.000 0.912 303 S CB 0.245 63.335 63.200 -0.184 0.000 0.790 303 S HN 0.191 nan 8.310 nan 0.000 0.504 304 A N 2.210 124.825 122.820 -0.342 0.000 2.483 304 A HA 0.532 4.852 4.320 -0.000 0.000 0.238 304 A C 1.105 177.995 177.584 -1.157 0.000 1.070 304 A CA -0.251 51.371 52.037 -0.693 0.000 0.770 304 A CB -0.269 18.203 19.000 -0.880 0.000 1.008 304 A HN 0.785 nan 8.150 nan 0.000 0.497 305 I N -0.933 119.088 120.570 -0.915 0.000 4.070 305 I HA 0.567 4.737 4.170 -0.000 0.000 0.328 305 I C 0.700 176.418 176.117 -0.666 0.000 1.298 305 I CA 0.351 61.243 61.300 -0.681 0.000 1.173 305 I CB 0.027 37.814 38.000 -0.354 0.000 1.051 305 I HN 0.770 nan 8.210 nan 0.000 0.409 306 G N 0.854 109.127 108.800 -0.879 0.000 2.336 306 G HA2 0.384 4.343 3.960 -0.000 0.000 0.286 306 G HA3 0.384 4.343 3.960 -0.000 0.000 0.286 306 G C -1.847 172.657 174.900 -0.659 0.000 1.269 306 G CA -0.715 44.065 45.100 -0.535 0.000 0.873 306 G HN 0.035 nan 8.290 nan 0.000 0.494 307 F N -0.077 119.935 119.950 0.104 0.000 2.593 307 F HA 0.839 5.366 4.527 -0.000 0.000 0.320 307 F C 0.468 176.455 175.800 0.311 0.000 1.060 307 F CA -0.855 57.271 58.000 0.209 0.000 0.940 307 F CB 2.628 41.817 39.000 0.316 0.000 1.268 307 F HN 0.496 nan 8.300 nan 0.000 0.475 308 S N 1.248 117.240 115.700 0.487 0.000 2.594 308 S HA 0.504 4.974 4.470 -0.000 0.000 0.296 308 S C -0.864 173.794 174.600 0.097 0.000 1.124 308 S CA -0.731 57.629 58.200 0.266 0.000 1.011 308 S CB 0.952 64.235 63.200 0.138 0.000 1.016 308 S HN 0.710 nan 8.310 nan 0.000 0.485 309 R N 3.426 123.733 120.500 -0.321 0.000 2.438 309 R HA 0.455 4.794 4.340 -0.000 0.000 0.287 309 R C -0.900 175.248 176.300 -0.254 0.000 1.077 309 R CA -0.278 55.451 56.100 -0.619 0.000 1.034 309 R CB 0.507 29.967 30.300 -1.401 0.000 0.993 309 R HN 0.521 nan 8.270 nan 0.000 0.459 310 V N 7.668 127.490 119.914 -0.153 0.000 2.461 310 V HA 0.240 4.360 4.120 -0.000 0.000 0.275 310 V C -1.862 174.183 176.094 -0.082 0.000 1.047 310 V CA -1.730 60.538 62.300 -0.053 0.000 0.955 310 V CB 1.177 32.984 31.823 -0.027 0.000 0.988 310 V HN 0.853 nan 8.190 nan 0.000 0.471 311 P HA 0.195 nan 4.420 nan 0.000 0.269 311 P C -2.529 174.755 177.300 -0.027 0.000 1.215 311 P CA -1.076 61.996 63.100 -0.047 0.000 0.780 311 P CB -0.249 31.438 31.700 -0.020 0.000 0.898 312 P HA 0.062 nan 4.420 nan 0.000 0.270 312 P C 0.196 177.496 177.300 -0.001 0.000 1.223 312 P CA 0.061 63.151 63.100 -0.018 0.000 0.785 312 P CB 0.291 31.980 31.700 -0.018 0.000 0.923 313 R N -1.328 119.173 120.500 0.002 0.000 4.016 313 R HA -0.187 4.153 4.340 -0.000 0.000 0.385 313 R C 0.001 176.313 176.300 0.021 0.000 1.158 313 R CA 0.461 56.567 56.100 0.010 0.000 1.117 313 R CB -3.024 27.282 30.300 0.010 0.000 1.635 313 R HN 0.495 nan 8.270 nan 0.000 0.560 314 I N 1.472 122.057 120.570 0.025 0.000 2.436 314 I HA 0.153 4.323 4.170 -0.000 0.000 0.289 314 I C 1.229 177.381 176.117 0.058 0.000 1.083 314 I CA 1.100 62.430 61.300 0.051 0.000 1.372 314 I CB 0.311 38.352 38.000 0.068 0.000 1.408 314 I HN 0.304 nan 8.210 nan 0.000 0.516 315 D N 3.404 123.845 120.400 0.068 0.000 2.377 315 D HA 0.242 4.882 4.640 -0.000 0.000 0.245 315 D C 1.376 177.743 176.300 0.111 0.000 1.196 315 D CA 0.189 54.229 54.000 0.066 0.000 0.962 315 D CB 0.559 nan 40.800 nan 0.000 1.127 315 D HN 0.662 nan 8.370 nan 0.000 0.471 316 S N -0.788 114.970 115.700 0.096 0.000 2.365 316 S HA -0.088 4.382 4.470 -0.000 0.000 0.225 316 S C 2.579 177.306 174.600 0.212 0.000 1.039 316 S CA 1.629 59.923 58.200 0.157 0.000 1.033 316 S CB -1.040 62.218 63.200 0.096 0.000 0.887 316 S HN 1.169 nan 8.310 nan 0.000 0.447 317 G N 2.299 111.186 108.800 0.145 0.000 2.631 317 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 317 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 317 G C 1.367 176.341 174.900 0.124 0.000 1.214 317 G CA 1.420 46.600 45.100 0.134 0.000 0.785 317 G HN 0.474 nan 8.290 nan 0.000 0.596 318 L N -0.960 120.335 121.223 0.120 0.000 2.217 318 L HA 0.143 4.482 4.340 -0.000 0.000 0.211 318 L C 2.428 179.366 176.870 0.114 0.000 1.107 318 L CA 1.208 56.107 54.840 0.100 0.000 0.783 318 L CB -0.624 41.485 42.059 0.084 0.000 0.919 318 L HN 0.362 nan 8.230 nan 0.000 0.442 319 Y N -0.806 119.527 120.300 0.054 0.000 2.114 319 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 319 Y C 2.196 178.131 175.900 0.058 0.000 1.143 319 Y CA 1.804 59.940 58.100 0.060 0.000 1.135 319 Y CB -0.285 38.219 38.460 0.074 0.000 0.980 319 Y HN 0.142 nan 8.280 nan 0.000 0.499 320 L N 0.034 121.261 121.223 0.007 0.000 2.156 320 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 320 L C 2.609 179.439 176.870 -0.068 0.000 1.095 320 L CA 1.805 56.623 54.840 -0.037 0.000 0.770 320 L CB -1.580 40.560 42.059 0.135 0.000 0.914 320 L HN 0.389 nan 8.230 nan 0.000 0.439 321 G N -2.195 106.597 108.800 -0.014 0.000 2.586 321 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 321 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 321 G C 1.802 176.682 174.900 -0.033 0.000 1.128 321 G CA 0.923 46.021 45.100 -0.003 0.000 0.774 321 G HN 0.377 nan 8.290 nan 0.000 0.543 322 S N -0.124 115.518 115.700 -0.096 0.000 2.368 322 S HA 0.080 4.550 4.470 -0.000 0.000 0.225 322 S C 1.803 176.346 174.600 -0.095 0.000 1.030 322 S CA 0.759 58.894 58.200 -0.109 0.000 0.999 322 S CB -0.406 62.666 63.200 -0.214 0.000 0.844 322 S HN 0.562 nan 8.310 nan 0.000 0.459 323 G N 0.249 108.944 108.800 -0.174 0.000 2.636 323 G HA2 0.422 4.382 3.960 -0.000 0.000 0.246 323 G HA3 0.422 4.382 3.960 -0.000 0.000 0.246 323 G C -0.798 174.028 174.900 -0.125 0.000 1.216 323 G CA -0.133 44.802 45.100 -0.275 0.000 0.854 323 G HN 0.547 nan 8.290 nan 0.000 0.572 324 Y N -1.645 118.551 120.300 -0.173 0.000 2.482 324 Y HA 0.636 5.186 4.550 -0.000 0.000 0.334 324 Y C -1.399 174.429 175.900 -0.120 0.000 1.091 324 Y CA -2.461 55.584 58.100 -0.092 0.000 1.027 324 Y CB 0.682 39.136 38.460 -0.011 0.000 1.306 324 Y HN 0.374 nan 8.280 nan 0.000 0.446 325 F N 2.412 122.473 119.950 0.185 0.000 2.443 325 F HA 0.322 4.848 4.527 -0.001 0.000 0.353 325 F C 0.942 176.899 175.800 0.260 0.000 1.101 325 F CA -0.205 57.877 58.000 0.137 0.000 1.226 325 F CB 1.273 40.318 39.000 0.075 0.000 1.140 325 F HN 0.691 nan 8.300 nan 0.000 0.557 326 T N 2.415 117.223 114.554 0.424 0.000 2.542 326 T HA 0.237 4.586 4.350 -0.000 0.000 0.246 326 T C 0.513 175.349 174.700 0.227 0.000 1.052 326 T CA -0.399 61.888 62.100 0.311 0.000 1.251 326 T CB -0.524 68.445 68.868 0.167 0.000 1.031 326 T HN 0.754 nan 8.240 nan 0.000 0.498 327 A N 0.000 122.931 122.820 0.186 0.000 2.254 327 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 327 A CA 0.000 52.087 52.037 0.084 0.000 0.836 327 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 327 A HN 0.000 nan 8.150 nan 0.000 0.486