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 3n2k_1_A DATA FIRST_RESID 2 DATA SEQUENCE RECISIHVGQ AGVQIGNACW ELYCLEHGIQ PDGQMPXXXX XXXXXDSFNT DATA SEQUENCE FFSETGAGKH VPRAVFVDLE PTVIDEVRTG TYRQLFHPEQ LITGKEDAAN DATA SEQUENCE NYARGHYTIG KEIIDLVLDR IRKLADQCTG LQGFLVFHSF GGGTGSGFTS DATA SEQUENCE LLMERLSVDY GKKSKLEFSI YPAPQVSTAV VEPYNSILTT HTTLEHSDCA DATA SEQUENCE FMVDNEAIYD ICRRNLDIER PTYTNLNRLI GQIVSSITAS LRFDGALNVD DATA SEQUENCE LTEFQTNLVP YPRIHFPLAT YAPVISAEKA YHEQLSVAEI TNACFEPANQ DATA SEQUENCE MVKCDPRHGK YMACCLLYRG DVVPKDVNAA IATIKTKRTI QFVDWCPTGF DATA SEQUENCE KVGINYQPPT VVPGGDLAKV QRAVCMLSNT TAIAEAWARL DHKFDLMYAK DATA SEQUENCE RAFVHWYVGE GMEEGEFSEA REDMAALEKD YEEVGVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.271 176.300 -0.048 0.000 0.893 2 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 2 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 3 E N -0.294 119.848 120.200 -0.097 0.000 2.285 3 E HA 0.497 4.847 4.350 -0.000 0.000 0.254 3 E C -1.051 175.409 176.600 -0.234 0.000 1.011 3 E CA -0.399 55.916 56.400 -0.143 0.000 0.873 3 E CB 2.198 31.815 29.700 -0.138 0.000 1.229 3 E HN 0.263 nan 8.360 nan 0.000 0.422 4 C N 1.585 120.695 119.300 -0.316 0.000 3.096 4 C HA 0.348 4.808 4.460 -0.000 0.000 0.391 4 C C -1.463 173.257 174.990 -0.450 0.000 1.085 4 C CA -0.417 58.333 59.018 -0.447 0.000 1.289 4 C CB -0.888 26.493 27.740 -0.599 0.000 1.685 4 C HN 0.570 nan 8.230 nan 0.000 0.515 5 I N 3.940 124.329 120.570 -0.302 0.000 2.385 5 I HA 0.377 4.547 4.170 -0.000 0.000 0.294 5 I C 0.525 176.732 176.117 0.151 0.000 0.988 5 I CA 0.300 61.567 61.300 -0.055 0.000 1.265 5 I CB 1.796 39.833 38.000 0.063 0.000 1.388 5 I HN 0.505 nan 8.210 nan 0.000 0.480 6 S N 6.805 122.680 115.700 0.292 0.000 2.429 6 S HA 0.560 5.030 4.470 -0.000 0.000 0.302 6 S C -0.249 174.660 174.600 0.515 0.000 1.115 6 S CA -0.457 58.049 58.200 0.510 0.000 1.095 6 S CB 0.531 64.275 63.200 0.906 0.000 0.987 6 S HN 0.314 nan 8.310 nan 0.000 0.474 7 I N 3.927 124.764 120.570 0.445 0.000 2.362 7 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 7 I C -0.869 175.532 176.117 0.474 0.000 0.994 7 I CA -0.668 60.894 61.300 0.435 0.000 1.158 7 I CB 0.992 39.134 38.000 0.237 0.000 1.315 7 I HN 0.574 nan 8.210 nan 0.000 0.451 8 H N 5.170 124.520 119.070 0.466 0.000 2.718 8 H HA 0.393 4.949 4.556 -0.000 0.000 0.295 8 H C -0.410 175.052 175.328 0.224 0.000 1.051 8 H CA -0.661 55.604 56.048 0.362 0.000 1.260 8 H CB 1.333 31.200 29.762 0.176 0.000 1.403 8 H HN 0.343 nan 8.280 nan 0.000 0.488 9 V N 1.807 121.921 119.914 0.334 0.000 2.481 9 V HA 0.890 5.010 4.120 -0.000 0.000 0.286 9 V C 0.494 176.699 176.094 0.185 0.000 1.042 9 V CA 0.429 62.881 62.300 0.254 0.000 0.928 9 V CB 0.806 32.838 31.823 0.349 0.000 0.986 9 V HN 1.052 nan 8.190 nan 0.000 0.462 10 G N 3.970 112.816 108.800 0.077 0.000 2.879 10 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 10 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 10 G C 0.097 174.983 174.900 -0.022 0.000 1.115 10 G CA 0.629 45.752 45.100 0.037 0.000 0.770 10 G HN 1.883 nan 8.290 nan 0.000 0.601 11 Q N 1.492 121.250 119.800 -0.070 0.000 2.124 11 Q HA -0.243 4.097 4.340 -0.000 0.000 0.215 11 Q C 2.774 178.681 176.000 -0.156 0.000 1.015 11 Q CA 4.079 59.805 55.803 -0.129 0.000 0.890 11 Q CB -0.360 28.296 28.738 -0.136 0.000 0.966 11 Q HN 1.968 nan 8.270 nan 0.000 0.412 12 A N 0.305 123.050 122.820 -0.125 0.000 1.858 12 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 12 A C 2.425 179.976 177.584 -0.054 0.000 1.190 12 A CA 1.710 53.666 52.037 -0.135 0.000 0.617 12 A CB -1.710 17.244 19.000 -0.078 0.000 0.827 12 A HN 0.669 nan 8.150 nan 0.000 0.443 13 G N -0.412 108.410 108.800 0.035 0.000 2.599 13 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 13 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 13 G C 1.570 176.491 174.900 0.035 0.000 1.193 13 G CA 1.534 46.712 45.100 0.130 0.000 0.778 13 G HN 0.361 nan 8.290 nan 0.000 0.589 14 V N 0.257 120.099 119.914 -0.120 0.000 2.332 14 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 14 V C 2.902 178.765 176.094 -0.385 0.000 1.055 14 V CA 2.542 64.587 62.300 -0.425 0.000 1.038 14 V CB -0.377 31.160 31.823 -0.476 0.000 0.651 14 V HN 0.462 nan 8.190 nan 0.000 0.450 15 Q N -1.206 118.453 119.800 -0.235 0.000 2.137 15 Q HA -0.089 4.250 4.340 -0.000 0.000 0.198 15 Q C 2.158 178.082 176.000 -0.128 0.000 0.960 15 Q CA 1.397 57.090 55.803 -0.183 0.000 0.847 15 Q CB -0.116 28.520 28.738 -0.169 0.000 0.915 15 Q HN 0.580 nan 8.270 nan 0.000 0.448 16 I N 0.034 120.547 120.570 -0.095 0.000 2.208 16 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 16 I C 2.067 178.086 176.117 -0.163 0.000 1.097 16 I CA 1.512 62.767 61.300 -0.076 0.000 1.363 16 I CB -0.475 37.534 38.000 0.015 0.000 1.051 16 I HN 0.295 nan 8.210 nan 0.000 0.413 17 G N -0.023 108.696 108.800 -0.135 0.000 2.480 17 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.216 17 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.216 17 G C 1.542 176.439 174.900 -0.005 0.000 1.200 17 G CA 1.012 46.069 45.100 -0.073 0.000 0.782 17 G HN 0.318 nan 8.290 nan 0.000 0.554 18 N N 1.244 119.893 118.700 -0.085 0.000 2.272 18 N HA -0.043 4.697 4.740 -0.000 0.000 0.185 18 N C 2.066 177.641 175.510 0.108 0.000 1.014 18 N CA 1.192 54.287 53.050 0.075 0.000 0.870 18 N CB -0.253 38.220 38.487 -0.023 0.000 0.975 18 N HN 0.284 nan 8.380 nan 0.000 0.433 19 A N -0.863 121.957 122.820 -0.000 0.000 2.275 19 A HA 0.074 4.394 4.320 -0.000 0.000 0.212 19 A C 2.252 179.776 177.584 -0.100 0.000 1.201 19 A CA 0.641 52.674 52.037 -0.008 0.000 0.843 19 A CB -0.403 18.584 19.000 -0.021 0.000 0.873 19 A HN 0.597 nan 8.150 nan 0.000 0.492 20 C N -4.970 114.196 119.300 -0.224 0.000 2.964 20 C HA 0.268 4.728 4.460 -0.000 0.000 0.358 20 C C 1.923 176.423 174.990 -0.817 0.000 1.289 20 C CA -0.236 58.475 59.018 -0.512 0.000 1.856 20 C CB -1.674 25.704 27.740 -0.603 0.000 2.488 20 C HN 0.641 nan 8.230 nan 0.000 0.604 21 W N 2.620 123.651 121.300 -0.448 0.000 2.392 21 W HA -0.015 4.645 4.660 -0.000 0.000 0.279 21 W C 2.645 179.053 176.519 -0.184 0.000 1.225 21 W CA 1.836 59.002 57.345 -0.299 0.000 1.233 21 W CB -0.134 29.282 29.460 -0.073 0.000 1.122 21 W HN 0.556 nan 8.180 nan 0.000 0.561 22 E N 0.544 120.792 120.200 0.081 0.000 2.085 22 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 22 E C 1.987 178.652 176.600 0.108 0.000 0.994 22 E CA 1.559 58.051 56.400 0.153 0.000 0.801 22 E CB -0.521 29.378 29.700 0.331 0.000 0.743 22 E HN 0.313 nan 8.360 nan 0.000 0.453 23 L N -0.179 121.034 121.223 -0.017 0.000 2.341 23 L HA 0.006 4.346 4.340 -0.000 0.000 0.214 23 L C 1.918 178.848 176.870 0.100 0.000 1.115 23 L CA 0.679 55.521 54.840 0.004 0.000 0.820 23 L CB -0.125 41.892 42.059 -0.071 0.000 0.944 23 L HN 0.262 nan 8.230 nan 0.000 0.452 24 Y N -2.442 117.864 120.300 0.010 0.000 2.145 24 Y HA -0.336 4.214 4.550 -0.000 0.000 0.286 24 Y C 2.754 178.777 175.900 0.204 0.000 1.145 24 Y CA 0.796 58.946 58.100 0.083 0.000 1.148 24 Y CB -0.609 37.871 38.460 0.034 0.000 0.981 24 Y HN 0.219 nan 8.280 nan 0.000 0.507 25 C N -0.117 119.402 119.300 0.365 0.000 2.401 25 C HA -0.216 4.244 4.460 -0.000 0.000 0.276 25 C C 2.665 177.736 174.990 0.134 0.000 1.233 25 C CA 0.791 59.929 59.018 0.200 0.000 1.753 25 C CB -1.238 26.559 27.740 0.095 0.000 2.029 25 C HN 0.457 nan 8.230 nan 0.000 0.478 26 L N 0.440 121.747 121.223 0.139 0.000 2.027 26 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 26 L C 2.395 179.317 176.870 0.086 0.000 1.074 26 L CA 1.764 56.668 54.840 0.107 0.000 0.745 26 L CB -1.160 40.958 42.059 0.097 0.000 0.898 26 L HN 0.373 nan 8.230 nan 0.000 0.433 27 E N -1.397 118.847 120.200 0.073 0.000 2.118 27 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 27 E C 1.389 177.951 176.600 -0.064 0.000 0.992 27 E CA 1.081 57.486 56.400 0.008 0.000 0.804 27 E CB 0.063 29.744 29.700 -0.032 0.000 0.741 27 E HN 0.555 nan 8.360 nan 0.000 0.458 28 H N -1.290 117.855 119.070 0.126 0.000 2.517 28 H HA 0.201 4.757 4.556 -0.000 0.000 0.282 28 H C 0.510 175.887 175.328 0.080 0.000 1.023 28 H CA 0.591 56.712 56.048 0.122 0.000 1.169 28 H CB 0.626 30.358 29.762 -0.051 0.000 1.454 28 H HN 0.219 nan 8.280 nan 0.000 0.556 29 G N 2.041 110.917 108.800 0.127 0.000 2.363 29 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.286 29 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.286 29 G C -0.242 174.672 174.900 0.022 0.000 0.975 29 G CA 0.020 45.168 45.100 0.080 0.000 1.309 29 G HN 0.355 nan 8.290 nan 0.000 0.491 30 I N 0.358 120.913 120.570 -0.024 0.000 2.382 30 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 30 I C 0.546 176.654 176.117 -0.015 0.000 1.002 30 I CA -0.703 60.543 61.300 -0.090 0.000 1.135 30 I CB 1.690 39.559 38.000 -0.218 0.000 1.288 30 I HN 0.254 nan 8.210 nan 0.000 0.448 31 Q N 7.934 127.728 119.800 -0.010 0.000 2.300 31 Q HA 0.064 4.404 4.340 -0.000 0.000 0.280 31 Q C -1.416 174.623 176.000 0.064 0.000 1.033 31 Q CA -0.904 54.922 55.803 0.038 0.000 0.903 31 Q CB 0.445 29.194 28.738 0.018 0.000 1.195 31 Q HN 0.328 nan 8.270 nan 0.000 0.386 32 P HA -0.399 nan 4.420 nan 0.000 0.227 32 P C 0.596 177.972 177.300 0.126 0.000 1.106 32 P CA 2.112 65.379 63.100 0.278 0.000 0.998 32 P CB -0.164 31.702 31.700 0.276 0.000 0.769 33 D N -1.955 118.487 120.400 0.069 0.000 2.357 33 D HA -0.160 4.480 4.640 -0.000 0.000 0.216 33 D C 1.528 177.817 176.300 -0.019 0.000 0.973 33 D CA 1.656 55.669 54.000 0.022 0.000 0.912 33 D CB -0.754 40.051 40.800 0.007 0.000 0.900 33 D HN 0.446 nan 8.370 nan 0.000 0.501 34 G N -0.717 108.061 108.800 -0.037 0.000 2.279 34 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.223 34 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.223 34 G C 0.583 175.410 174.900 -0.122 0.000 1.015 34 G CA 0.514 45.572 45.100 -0.069 0.000 0.621 34 G HN 0.905 nan 8.290 nan 0.000 0.506 35 Q N 0.320 120.048 119.800 -0.121 0.000 2.332 35 Q HA 0.768 5.108 4.340 -0.000 0.000 0.263 35 Q C 0.168 176.047 176.000 -0.202 0.000 0.979 35 Q CA 0.687 56.380 55.803 -0.183 0.000 0.885 35 Q CB 0.216 28.892 28.738 -0.104 0.000 1.218 35 Q HN 1.743 nan 8.270 nan 0.000 0.405 36 M N 1.384 120.802 119.600 -0.305 0.000 2.321 36 M HA 0.833 5.313 4.480 -0.000 0.000 0.315 36 M C -2.555 173.677 176.300 -0.114 0.000 1.052 36 M CA -1.854 53.336 55.300 -0.183 0.000 0.936 36 M CB 1.424 33.919 32.600 -0.175 0.000 1.639 36 M HN 0.406 nan 8.290 nan 0.000 0.433 48 S N -2.104 113.574 115.700 -0.037 0.000 4.148 48 S HA -0.243 4.227 4.470 -0.000 0.000 0.257 48 S C 1.160 175.778 174.600 0.030 0.000 1.860 48 S CA 2.222 60.391 58.200 -0.052 0.000 4.239 48 S CB -2.082 60.995 63.200 -0.206 0.000 0.215 48 S HN 1.936 nan 8.310 nan 0.000 0.454 49 F N 1.435 121.327 119.950 -0.096 0.000 2.678 49 F HA 0.514 5.041 4.527 -0.000 0.000 0.305 49 F C 1.037 176.793 175.800 -0.074 0.000 1.090 49 F CA -0.060 57.803 58.000 -0.228 0.000 1.272 49 F CB -0.392 38.245 39.000 -0.606 0.000 1.060 49 F HN 0.205 nan 8.300 nan 0.000 0.576 50 N N 1.613 120.572 118.700 0.433 0.000 2.585 50 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 50 N C 2.016 177.614 175.510 0.147 0.000 1.102 50 N CA 1.051 54.248 53.050 0.246 0.000 0.920 50 N CB -0.114 38.458 38.487 0.142 0.000 0.963 50 N HN 0.600 nan 8.380 nan 0.000 0.447 51 T N -1.055 113.601 114.554 0.171 0.000 2.897 51 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 51 T C 1.348 176.103 174.700 0.090 0.000 1.084 51 T CA 1.177 63.361 62.100 0.140 0.000 1.123 51 T CB -0.188 68.816 68.868 0.226 0.000 0.865 51 T HN 0.102 nan 8.240 nan 0.000 0.496 52 F N -1.888 118.031 119.950 -0.053 0.000 2.658 52 F HA 0.404 4.931 4.527 -0.000 0.000 0.293 52 F C -0.028 175.651 175.800 -0.201 0.000 0.986 52 F CA -1.030 56.886 58.000 -0.139 0.000 1.182 52 F CB 0.779 39.558 39.000 -0.369 0.000 0.965 52 F HN 0.049 nan 8.300 nan 0.000 0.659 53 F N 0.304 120.286 119.950 0.053 0.000 2.450 53 F HA 0.500 5.027 4.527 -0.000 0.000 0.328 53 F C 0.514 176.211 175.800 -0.172 0.000 1.068 53 F CA -1.310 56.622 58.000 -0.114 0.000 1.007 53 F CB 1.063 39.875 39.000 -0.314 0.000 1.251 53 F HN -0.264 nan 8.300 nan 0.000 0.492 54 S N -0.685 115.007 115.700 -0.013 0.000 2.502 54 S HA 0.348 4.818 4.470 -0.000 0.000 0.304 54 S C -0.458 174.077 174.600 -0.109 0.000 1.097 54 S CA -0.897 57.266 58.200 -0.062 0.000 1.045 54 S CB 1.315 64.486 63.200 -0.049 0.000 1.019 54 S HN 0.697 nan 8.310 nan 0.000 0.481 55 E N 2.711 122.838 120.200 -0.121 0.000 2.888 55 E HA 0.101 4.451 4.350 -0.000 0.000 0.271 55 E C 0.746 177.362 176.600 0.027 0.000 1.527 55 E CA 0.041 56.384 56.400 -0.096 0.000 1.700 55 E CB -0.789 28.895 29.700 -0.027 0.000 1.410 55 E HN 0.889 nan 8.360 nan 0.000 0.445 56 T N 0.622 115.198 114.554 0.036 0.000 2.902 56 T HA 0.335 4.685 4.350 -0.000 0.000 0.301 56 T C 0.912 175.664 174.700 0.086 0.000 1.012 56 T CA 0.374 62.512 62.100 0.064 0.000 1.151 56 T CB 0.345 69.270 68.868 0.095 0.000 0.946 56 T HN 0.342 nan 8.240 nan 0.000 0.542 57 G N 1.270 110.112 108.800 0.069 0.000 2.749 57 G HA2 0.334 4.294 3.960 -0.000 0.000 0.242 57 G HA3 0.334 4.294 3.960 -0.000 0.000 0.242 57 G C 0.322 175.259 174.900 0.062 0.000 1.364 57 G CA -0.072 45.065 45.100 0.062 0.000 0.888 57 G HN 2.150 nan 8.290 nan 0.000 0.566 58 A N -0.128 122.721 122.820 0.048 0.000 2.969 58 A HA 0.813 5.133 4.320 -0.000 0.000 0.328 58 A C 1.198 178.801 177.584 0.033 0.000 1.355 58 A CA 1.149 53.213 52.037 0.045 0.000 1.018 58 A CB -0.314 18.706 19.000 0.033 0.000 1.159 58 A HN 2.676 nan 8.150 nan 0.000 0.505 59 G N 0.925 109.749 108.800 0.040 0.000 4.040 59 G HA2 0.013 3.973 3.960 -0.000 0.000 0.192 59 G HA3 0.013 3.973 3.960 -0.000 0.000 0.192 59 G C 0.271 175.163 174.900 -0.013 0.000 0.963 59 G CA -0.431 44.671 45.100 0.004 0.000 0.886 59 G HN 0.505 nan 8.290 nan 0.000 0.333 60 K N 0.248 120.671 120.400 0.039 0.000 2.090 60 K HA 0.702 5.022 4.320 -0.000 0.000 0.249 60 K C -0.869 175.864 176.600 0.222 0.000 0.995 60 K CA -0.628 55.686 56.287 0.045 0.000 0.914 60 K CB 1.036 33.543 32.500 0.011 0.000 1.057 60 K HN 0.198 nan 8.250 nan 0.000 0.462 61 H N 0.584 119.609 119.070 -0.075 0.000 2.439 61 H HA 0.135 4.691 4.556 -0.000 0.000 0.230 61 H C -1.099 174.223 175.328 -0.010 0.000 1.420 61 H CA -0.737 55.264 56.048 -0.078 0.000 1.305 61 H CB 0.142 29.767 29.762 -0.228 0.000 1.667 61 H HN 0.343 nan 8.280 nan 0.000 0.515 62 V N 0.710 120.648 119.914 0.039 0.000 2.694 62 V HA 0.263 4.383 4.120 -0.000 0.000 0.306 62 V C -2.461 173.540 176.094 -0.154 0.000 1.054 62 V CA -1.387 60.862 62.300 -0.086 0.000 1.161 62 V CB 0.659 32.474 31.823 -0.013 0.000 0.916 62 V HN 0.228 nan 8.190 nan 0.000 0.490 63 P HA 0.259 nan 4.420 nan 0.000 0.271 63 P C -0.557 176.370 177.300 -0.623 0.000 1.216 63 P CA -0.097 62.440 63.100 -0.939 0.000 0.776 63 P CB 0.296 30.832 31.700 -1.940 0.000 0.881 64 R N 2.118 122.373 120.500 -0.409 0.000 2.891 64 R HA 0.547 4.887 4.340 -0.000 0.000 0.248 64 R C -0.288 175.916 176.300 -0.161 0.000 1.439 64 R CA -0.070 55.901 56.100 -0.214 0.000 1.288 64 R CB -0.165 30.054 30.300 -0.135 0.000 1.212 64 R HN 0.501 nan 8.270 nan 0.000 0.605 65 A N 1.233 123.881 122.820 -0.286 0.000 2.515 65 A HA 0.654 4.974 4.320 -0.000 0.000 0.296 65 A C -1.402 176.063 177.584 -0.199 0.000 1.094 65 A CA -0.628 51.285 52.037 -0.206 0.000 0.718 65 A CB 2.295 20.938 19.000 -0.595 0.000 1.307 65 A HN 0.300 nan 8.150 nan 0.000 0.408 66 V N 1.355 121.248 119.914 -0.035 0.000 2.760 66 V HA 0.792 4.912 4.120 -0.000 0.000 0.309 66 V C -2.084 174.153 176.094 0.239 0.000 1.077 66 V CA -0.646 61.658 62.300 0.006 0.000 0.910 66 V CB 1.697 33.572 31.823 0.086 0.000 1.008 66 V HN 0.729 nan 8.190 nan 0.000 0.424 67 F N 6.066 126.015 119.950 -0.003 0.000 2.460 67 F HA 0.702 5.229 4.527 -0.000 0.000 0.341 67 F C -0.010 175.774 175.800 -0.027 0.000 1.130 67 F CA -1.133 56.842 58.000 -0.041 0.000 0.962 67 F CB 2.010 40.879 39.000 -0.219 0.000 1.171 67 F HN 0.435 nan 8.300 nan 0.000 0.436 68 V N 0.696 120.721 119.914 0.184 0.000 2.540 68 V HA 0.809 4.929 4.120 -0.000 0.000 0.302 68 V C -1.082 174.978 176.094 -0.056 0.000 1.035 68 V CA -0.544 61.776 62.300 0.034 0.000 0.873 68 V CB 2.065 33.910 31.823 0.036 0.000 0.992 68 V HN 0.574 nan 8.190 nan 0.000 0.428 69 D N 2.039 122.362 120.400 -0.129 0.000 2.596 69 D HA 0.578 5.218 4.640 -0.000 0.000 0.234 69 D C 0.117 176.303 176.300 -0.190 0.000 1.181 69 D CA -0.618 53.293 54.000 -0.149 0.000 0.856 69 D CB 2.538 43.264 40.800 -0.124 0.000 1.498 69 D HN 0.410 nan 8.370 nan 0.000 0.446 70 L N 0.658 121.774 121.223 -0.178 0.000 2.416 70 L HA 0.218 4.558 4.340 -0.000 0.000 0.216 70 L C 1.173 177.975 176.870 -0.114 0.000 1.098 70 L CA 0.200 54.937 54.840 -0.171 0.000 0.840 70 L CB -0.129 41.822 42.059 -0.180 0.000 0.981 70 L HN 0.494 nan 8.230 nan 0.000 0.462 71 E N -0.085 120.057 120.200 -0.096 0.000 2.322 71 E HA 0.212 4.562 4.350 -0.000 0.000 0.257 71 E C -2.264 174.289 176.600 -0.079 0.000 1.155 71 E CA -1.691 54.663 56.400 -0.077 0.000 0.936 71 E CB 0.637 30.296 29.700 -0.068 0.000 1.130 71 E HN -0.172 nan 8.360 nan 0.000 0.465 72 P HA 0.007 nan 4.420 nan 0.000 0.203 72 P C 0.422 177.680 177.300 -0.070 0.000 1.206 72 P CA 1.239 64.299 63.100 -0.066 0.000 0.896 72 P CB -0.073 31.596 31.700 -0.051 0.000 0.728 73 T N -0.746 113.772 114.554 -0.059 0.000 12.649 73 T HA -0.284 4.066 4.350 -0.000 0.000 0.419 73 T C 1.560 176.217 174.700 -0.073 0.000 1.441 73 T CA 2.786 64.850 62.100 -0.059 0.000 2.377 73 T CB -2.462 66.371 68.868 -0.058 0.000 2.839 73 T HN -0.037 nan 8.240 nan 0.000 0.764 74 V N 1.846 121.705 119.914 -0.092 0.000 2.323 74 V HA -0.031 4.089 4.120 -0.000 0.000 0.244 74 V C 2.565 178.574 176.094 -0.141 0.000 1.041 74 V CA 1.766 63.995 62.300 -0.119 0.000 1.025 74 V CB -0.725 31.012 31.823 -0.143 0.000 0.656 74 V HN 0.506 nan 8.190 nan 0.000 0.451 75 I N 0.639 121.124 120.570 -0.141 0.000 2.454 75 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 75 I C 2.260 178.317 176.117 -0.101 0.000 1.156 75 I CA 1.527 62.745 61.300 -0.137 0.000 1.433 75 I CB -1.164 36.775 38.000 -0.102 0.000 1.082 75 I HN 0.355 nan 8.210 nan 0.000 0.432 76 D N 1.267 121.618 120.400 -0.082 0.000 2.117 76 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 76 D C 2.293 178.561 176.300 -0.054 0.000 0.982 76 D CA 1.656 55.620 54.000 -0.060 0.000 0.828 76 D CB 0.112 40.881 40.800 -0.051 0.000 0.967 76 D HN 0.477 nan 8.370 nan 0.000 0.464 77 E N 0.547 120.711 120.200 -0.061 0.000 2.130 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 77 E C 2.331 178.907 176.600 -0.040 0.000 0.998 77 E CA 1.548 57.918 56.400 -0.050 0.000 0.806 77 E CB -0.975 28.691 29.700 -0.057 0.000 0.738 77 E HN 0.236 nan 8.360 nan 0.000 0.459 78 V N 1.722 121.600 119.914 -0.061 0.000 2.307 78 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 78 V C 2.292 178.377 176.094 -0.014 0.000 1.045 78 V CA 1.701 63.974 62.300 -0.044 0.000 1.024 78 V CB -0.712 31.029 31.823 -0.137 0.000 0.651 78 V HN 0.703 nan 8.190 nan 0.000 0.449 79 R N 0.088 120.567 120.500 -0.034 0.000 2.535 79 R HA 0.097 4.437 4.340 -0.000 0.000 0.233 79 R C 1.026 177.326 176.300 -0.001 0.000 1.202 79 R CA 0.707 56.801 56.100 -0.010 0.000 1.205 79 R CB -0.570 29.718 30.300 -0.021 0.000 1.153 79 R HN 0.430 nan 8.270 nan 0.000 0.512 80 T N -0.488 114.066 114.554 0.001 0.000 3.272 80 T HA 0.177 4.527 4.350 -0.000 0.000 0.247 80 T C 0.627 175.326 174.700 -0.002 0.000 0.990 80 T CA 0.592 62.690 62.100 -0.005 0.000 1.213 80 T CB 0.385 69.243 68.868 -0.016 0.000 1.124 80 T HN 0.474 nan 8.240 nan 0.000 0.401 81 G N 2.250 111.047 108.800 -0.006 0.000 2.338 81 G HA2 0.464 4.424 3.960 -0.000 0.000 0.298 81 G HA3 0.464 4.424 3.960 -0.000 0.000 0.298 81 G C -0.271 174.609 174.900 -0.033 0.000 1.140 81 G CA -0.259 44.820 45.100 -0.035 0.000 0.860 81 G HN 0.284 nan 8.290 nan 0.000 0.470 82 T N 1.826 116.336 114.554 -0.073 0.000 2.830 82 T HA -0.042 4.308 4.350 -0.000 0.000 0.282 82 T C 0.497 175.178 174.700 -0.032 0.000 1.024 82 T CA 1.232 63.307 62.100 -0.041 0.000 1.144 82 T CB -0.072 68.754 68.868 -0.071 0.000 1.035 82 T HN 0.786 nan 8.240 nan 0.000 0.507 83 Y N -0.877 119.472 120.300 0.082 0.000 3.268 83 Y HA -0.285 4.265 4.550 -0.000 0.000 0.405 83 Y C 2.156 178.166 175.900 0.183 0.000 1.470 83 Y CA 0.108 58.300 58.100 0.155 0.000 1.655 83 Y CB -1.093 37.498 38.460 0.217 0.000 0.880 83 Y HN 0.576 nan 8.280 nan 0.000 0.392 84 R N 1.676 122.331 120.500 0.259 0.000 2.267 84 R HA -0.249 4.091 4.340 -0.000 0.000 0.259 84 R C 1.161 177.540 176.300 0.131 0.000 1.192 84 R CA 2.289 58.478 56.100 0.149 0.000 1.013 84 R CB -0.069 30.276 30.300 0.076 0.000 0.877 84 R HN 0.434 nan 8.270 nan 0.000 0.474 85 Q N -0.043 119.840 119.800 0.139 0.000 2.408 85 Q HA -0.013 4.327 4.340 -0.000 0.000 0.205 85 Q C 1.741 177.759 176.000 0.030 0.000 0.919 85 Q CA 0.363 56.206 55.803 0.068 0.000 0.932 85 Q CB 0.251 29.026 28.738 0.062 0.000 1.058 85 Q HN 0.291 nan 8.270 nan 0.000 0.517 86 L N -0.724 120.545 121.223 0.077 0.000 2.202 86 L HA 0.148 4.488 4.340 -0.000 0.000 0.205 86 L C 0.443 177.123 176.870 -0.317 0.000 1.083 86 L CA 1.081 55.834 54.840 -0.145 0.000 0.790 86 L CB 0.066 41.939 42.059 -0.311 0.000 0.942 86 L HN -0.093 nan 8.230 nan 0.000 0.452 87 F N -1.899 117.946 119.950 -0.175 0.000 2.452 87 F HA 0.333 4.860 4.527 -0.000 0.000 0.353 87 F C 0.196 175.872 175.800 -0.207 0.000 1.089 87 F CA -0.730 57.137 58.000 -0.222 0.000 1.080 87 F CB 0.234 39.075 39.000 -0.264 0.000 1.399 87 F HN -0.259 nan 8.300 nan 0.000 0.492 88 H N 1.466 120.584 119.070 0.081 0.000 2.467 88 H HA 0.219 4.775 4.556 -0.000 0.000 0.326 88 H C -1.671 173.666 175.328 0.014 0.000 1.094 88 H CA -1.559 54.503 56.048 0.024 0.000 1.253 88 H CB 1.469 31.224 29.762 -0.013 0.000 1.439 88 H HN 0.120 nan 8.280 nan 0.000 0.479 89 P HA -0.290 nan 4.420 nan 0.000 0.218 89 P C 1.013 178.345 177.300 0.053 0.000 1.150 89 P CA 1.389 64.525 63.100 0.059 0.000 0.841 89 P CB 0.468 32.200 31.700 0.054 0.000 0.784 90 E N 1.105 121.354 120.200 0.082 0.000 2.110 90 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 90 E C 1.682 178.291 176.600 0.015 0.000 0.988 90 E CA 1.164 57.585 56.400 0.034 0.000 0.804 90 E CB -1.246 28.458 29.700 0.007 0.000 0.745 90 E HN 0.439 nan 8.360 nan 0.000 0.458 91 Q N 0.754 120.563 119.800 0.015 0.000 2.515 91 Q HA 0.124 4.464 4.340 -0.000 0.000 0.212 91 Q C 0.124 176.087 176.000 -0.062 0.000 0.970 91 Q CA 0.286 56.067 55.803 -0.037 0.000 0.941 91 Q CB -0.308 28.386 28.738 -0.074 0.000 0.998 91 Q HN 0.238 nan 8.270 nan 0.000 0.518 92 L N 0.888 122.088 121.223 -0.038 0.000 2.301 92 L HA 0.452 4.792 4.340 -0.000 0.000 0.278 92 L C -0.674 176.198 176.870 0.003 0.000 1.022 92 L CA -0.454 54.384 54.840 -0.003 0.000 0.854 92 L CB 0.743 42.778 42.059 -0.040 0.000 1.226 92 L HN -0.017 nan 8.230 nan 0.000 0.429 93 I N 2.402 122.983 120.570 0.018 0.000 2.315 93 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 93 I C 0.825 176.913 176.117 -0.049 0.000 1.006 93 I CA 0.019 61.312 61.300 -0.013 0.000 1.265 93 I CB 1.667 39.664 38.000 -0.005 0.000 1.387 93 I HN 0.672 nan 8.210 nan 0.000 0.475 94 T N 1.738 116.256 114.554 -0.059 0.000 2.950 94 T HA 0.731 5.081 4.350 -0.000 0.000 0.288 94 T C 0.390 175.039 174.700 -0.086 0.000 1.035 94 T CA -0.493 61.559 62.100 -0.079 0.000 1.028 94 T CB 1.915 70.745 68.868 -0.064 0.000 1.109 94 T HN 0.698 nan 8.240 nan 0.000 0.514 95 G N 0.112 108.854 108.800 -0.096 0.000 4.530 95 G HA2 0.336 4.296 3.960 -0.000 0.000 0.284 95 G HA3 0.336 4.296 3.960 -0.000 0.000 0.284 95 G C 0.452 175.309 174.900 -0.071 0.000 1.008 95 G CA 0.325 45.369 45.100 -0.093 0.000 0.770 95 G HN 0.920 nan 8.290 nan 0.000 0.424 96 K N -0.823 119.542 120.400 -0.058 0.000 9.671 96 K HA -0.256 4.064 4.320 -0.000 0.000 0.509 96 K C 0.388 176.962 176.600 -0.043 0.000 0.371 96 K CA 2.014 58.275 56.287 -0.043 0.000 1.956 96 K CB -0.999 31.482 32.500 -0.033 0.000 0.711 96 K HN 0.513 nan 8.250 nan 0.000 1.081 97 E N 1.416 121.589 120.200 -0.044 0.000 2.202 97 E HA 0.193 4.543 4.350 -0.000 0.000 0.272 97 E C -0.660 175.909 176.600 -0.052 0.000 0.951 97 E CA -0.654 55.723 56.400 -0.039 0.000 0.813 97 E CB 1.351 31.036 29.700 -0.024 0.000 1.151 97 E HN 0.237 nan 8.360 nan 0.000 0.398 98 D N 1.833 122.204 120.400 -0.049 0.000 2.361 98 D HA 0.071 4.711 4.640 -0.000 0.000 0.239 98 D C 0.208 176.475 176.300 -0.054 0.000 1.200 98 D CA 0.425 54.390 54.000 -0.057 0.000 0.915 98 D CB 1.402 42.169 40.800 -0.055 0.000 1.170 98 D HN 0.545 nan 8.370 nan 0.000 0.444 99 A N 1.533 124.318 122.820 -0.057 0.000 2.178 99 A HA 0.376 4.696 4.320 -0.000 0.000 0.211 99 A C 0.974 178.524 177.584 -0.057 0.000 1.157 99 A CA 1.009 53.017 52.037 -0.047 0.000 0.780 99 A CB -0.415 18.563 19.000 -0.037 0.000 0.828 99 A HN 0.986 nan 8.150 nan 0.000 0.476 100 A N 0.511 123.287 122.820 -0.072 0.000 2.091 100 A HA -0.189 4.131 4.320 -0.000 0.000 0.270 100 A C 0.607 178.114 177.584 -0.129 0.000 1.368 100 A CA 0.697 52.668 52.037 -0.110 0.000 0.745 100 A CB -2.337 16.581 19.000 -0.137 0.000 1.173 100 A HN 0.871 nan 8.150 nan 0.000 0.322 101 N N -0.449 118.197 118.700 -0.090 0.000 2.677 101 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 101 N C -0.091 175.379 175.510 -0.066 0.000 1.073 101 N CA 1.837 54.841 53.050 -0.077 0.000 0.737 101 N CB -0.864 37.546 38.487 -0.129 0.000 0.999 101 N HN 1.210 nan 8.380 nan 0.000 0.543 102 N N -1.019 117.650 118.700 -0.052 0.000 2.478 102 N HA 0.023 4.763 4.740 -0.000 0.000 0.291 102 N C 0.628 176.161 175.510 0.039 0.000 1.090 102 N CA -0.530 52.470 53.050 -0.083 0.000 0.911 102 N CB 0.751 39.035 38.487 -0.340 0.000 1.546 102 N HN 0.012 nan 8.380 nan 0.000 0.500 103 Y N 4.580 124.935 120.300 0.093 0.000 2.097 103 Y HA -0.188 4.362 4.550 -0.000 0.000 0.282 103 Y C 2.283 178.282 175.900 0.165 0.000 1.152 103 Y CA 2.733 60.944 58.100 0.184 0.000 1.136 103 Y CB -0.273 38.371 38.460 0.307 0.000 0.975 103 Y HN 0.763 nan 8.280 nan 0.000 0.498 104 A N 0.649 123.711 122.820 0.403 0.000 1.896 104 A HA -0.376 3.944 4.320 -0.000 0.000 0.220 104 A C 2.267 179.954 177.584 0.172 0.000 1.206 104 A CA 2.614 54.882 52.037 0.384 0.000 0.647 104 A CB -1.081 18.169 19.000 0.417 0.000 0.828 104 A HN 0.597 nan 8.150 nan 0.000 0.455 105 R N -0.613 119.931 120.500 0.074 0.000 2.083 105 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 105 R C 2.256 178.564 176.300 0.014 0.000 1.137 105 R CA 2.094 58.226 56.100 0.052 0.000 0.951 105 R CB -1.058 29.247 30.300 0.008 0.000 0.851 105 R HN 0.440 nan 8.270 nan 0.000 0.434 106 G N -1.098 107.673 108.800 -0.047 0.000 2.421 106 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.216 106 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.216 106 G C 1.352 176.183 174.900 -0.115 0.000 1.171 106 G CA 1.311 46.369 45.100 -0.070 0.000 0.775 106 G HN 0.559 nan 8.290 nan 0.000 0.543 107 H N -1.201 117.586 119.070 -0.472 0.000 2.284 107 H HA 0.021 4.577 4.556 -0.000 0.000 0.304 107 H C 2.301 177.386 175.328 -0.405 0.000 1.069 107 H CA 1.758 57.414 56.048 -0.653 0.000 1.327 107 H CB 0.088 29.072 29.762 -1.297 0.000 1.387 107 H HN 0.460 nan 8.280 nan 0.000 0.498 108 Y N -1.704 118.689 120.300 0.155 0.000 2.396 108 Y HA 0.048 4.598 4.550 -0.000 0.000 0.292 108 Y C 2.600 178.552 175.900 0.086 0.000 1.128 108 Y CA 0.784 58.960 58.100 0.128 0.000 1.194 108 Y CB 0.180 38.694 38.460 0.089 0.000 1.124 108 Y HN 0.153 nan 8.280 nan 0.000 0.543 109 T N 0.078 114.762 114.554 0.218 0.000 2.898 109 T HA -0.031 4.319 4.350 -0.000 0.000 0.241 109 T C 1.728 176.484 174.700 0.093 0.000 1.024 109 T CA 0.956 63.144 62.100 0.146 0.000 1.174 109 T CB -0.361 68.583 68.868 0.126 0.000 0.873 109 T HN 0.119 nan 8.240 nan 0.000 0.422 110 I N 1.150 121.758 120.570 0.063 0.000 3.030 110 I HA 0.184 4.354 4.170 -0.000 0.000 0.270 110 I C 2.265 178.400 176.117 0.031 0.000 1.211 110 I CA 0.461 61.777 61.300 0.027 0.000 1.479 110 I CB -0.336 37.660 38.000 -0.006 0.000 1.105 110 I HN 0.299 nan 8.210 nan 0.000 0.447 111 G N 0.182 109.022 108.800 0.067 0.000 2.524 111 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.215 111 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.215 111 G C 1.623 176.604 174.900 0.135 0.000 1.239 111 G CA 0.902 46.089 45.100 0.145 0.000 0.798 111 G HN 0.260 nan 8.290 nan 0.000 0.557 112 K N -0.237 120.224 120.400 0.101 0.000 2.285 112 K HA -0.302 4.018 4.320 -0.000 0.000 0.214 112 K C 2.376 179.019 176.600 0.071 0.000 1.015 112 K CA 2.259 58.597 56.287 0.087 0.000 0.930 112 K CB -0.092 32.464 32.500 0.093 0.000 0.887 112 K HN 0.325 nan 8.250 nan 0.000 0.486 113 E N -0.362 119.875 120.200 0.062 0.000 2.086 113 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 113 E C 2.026 178.649 176.600 0.037 0.000 0.975 113 E CA 0.899 57.322 56.400 0.039 0.000 0.813 113 E CB -0.043 29.670 29.700 0.021 0.000 0.768 113 E HN 0.285 nan 8.360 nan 0.000 0.457 114 I N 1.166 121.763 120.570 0.045 0.000 3.228 114 I HA -0.023 4.147 4.170 -0.000 0.000 0.279 114 I C 2.072 178.265 176.117 0.126 0.000 1.221 114 I CA 0.050 61.370 61.300 0.033 0.000 1.458 114 I CB 0.092 38.043 38.000 -0.081 0.000 1.105 114 I HN 0.042 nan 8.210 nan 0.000 0.445 115 I N 0.683 121.382 120.570 0.215 0.000 2.194 115 I HA -0.355 3.815 4.170 -0.000 0.000 0.246 115 I C 1.748 177.915 176.117 0.084 0.000 1.093 115 I CA 1.892 63.326 61.300 0.222 0.000 1.355 115 I CB -0.338 37.715 38.000 0.089 0.000 1.046 115 I HN 0.313 nan 8.210 nan 0.000 0.413 116 D N 0.385 120.814 120.400 0.050 0.000 2.178 116 D HA -0.184 4.456 4.640 -0.000 0.000 0.201 116 D C 2.006 178.320 176.300 0.023 0.000 0.980 116 D CA 1.011 55.021 54.000 0.017 0.000 0.842 116 D CB 0.213 41.020 40.800 0.013 0.000 0.948 116 D HN 0.317 nan 8.370 nan 0.000 0.472 117 L N 0.576 121.823 121.223 0.040 0.000 2.034 117 L HA -0.107 4.233 4.340 -0.000 0.000 0.203 117 L C 2.360 179.260 176.870 0.049 0.000 1.074 117 L CA 1.081 55.942 54.840 0.034 0.000 0.748 117 L CB -0.529 41.545 42.059 0.026 0.000 0.905 117 L HN -0.201 nan 8.230 nan 0.000 0.439 118 V N -0.028 119.938 119.914 0.087 0.000 2.220 118 V HA -0.371 3.749 4.120 -0.000 0.000 0.250 118 V C 2.566 178.703 176.094 0.073 0.000 1.056 118 V CA 2.263 64.630 62.300 0.113 0.000 1.016 118 V CB -0.882 31.087 31.823 0.243 0.000 0.639 118 V HN 0.476 nan 8.190 nan 0.000 0.446 119 L N 0.492 121.741 121.223 0.043 0.000 2.151 119 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 119 L C 2.301 179.183 176.870 0.021 0.000 1.084 119 L CA 2.575 57.412 54.840 -0.005 0.000 0.764 119 L CB -0.623 41.402 42.059 -0.057 0.000 0.891 119 L HN 0.644 nan 8.230 nan 0.000 0.435 120 D N -1.307 119.108 120.400 0.025 0.000 2.216 120 D HA -0.178 4.462 4.640 -0.000 0.000 0.208 120 D C 2.207 178.532 176.300 0.040 0.000 0.960 120 D CA 0.425 54.441 54.000 0.028 0.000 0.861 120 D CB 0.076 40.884 40.800 0.013 0.000 0.985 120 D HN 0.291 nan 8.370 nan 0.000 0.493 121 R N 0.162 120.685 120.500 0.039 0.000 2.189 121 R HA 0.031 4.371 4.340 -0.000 0.000 0.223 121 R C 2.430 178.756 176.300 0.044 0.000 1.092 121 R CA 0.380 56.499 56.100 0.032 0.000 0.989 121 R CB -0.011 30.306 30.300 0.027 0.000 0.876 121 R HN 0.255 nan 8.270 nan 0.000 0.457 122 I N -0.427 120.186 120.570 0.073 0.000 2.233 122 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 122 I C 2.345 178.546 176.117 0.139 0.000 1.093 122 I CA 0.932 62.296 61.300 0.108 0.000 1.380 122 I CB -0.093 37.978 38.000 0.119 0.000 1.067 122 I HN 0.046 nan 8.210 nan 0.000 0.413 123 R N 0.985 121.584 120.500 0.165 0.000 2.211 123 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 123 R C 2.074 178.430 176.300 0.093 0.000 1.144 123 R CA 1.377 57.585 56.100 0.180 0.000 0.992 123 R CB -0.120 30.262 30.300 0.136 0.000 0.869 123 R HN 0.161 nan 8.270 nan 0.000 0.462 124 K N -0.384 120.046 120.400 0.051 0.000 2.025 124 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 124 K C 1.694 178.291 176.600 -0.004 0.000 1.049 124 K CA 1.199 57.492 56.287 0.010 0.000 0.933 124 K CB 0.012 32.503 32.500 -0.015 0.000 0.714 124 K HN 0.148 nan 8.250 nan 0.000 0.438 125 L N -0.269 120.955 121.223 0.002 0.000 2.156 125 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 125 L C 2.267 179.121 176.870 -0.027 0.000 1.095 125 L CA 0.850 55.677 54.840 -0.021 0.000 0.770 125 L CB -0.314 41.736 42.059 -0.014 0.000 0.914 125 L HN 0.219 nan 8.230 nan 0.000 0.439 126 A N -0.566 122.253 122.820 -0.002 0.000 2.066 126 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 126 A C 1.689 179.260 177.584 -0.021 0.000 1.157 126 A CA 1.550 53.562 52.037 -0.042 0.000 0.670 126 A CB -0.305 18.671 19.000 -0.040 0.000 0.804 126 A HN 0.297 nan 8.150 nan 0.000 0.453 127 D N -0.283 120.119 120.400 0.003 0.000 2.249 127 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 127 D C 1.692 177.983 176.300 -0.015 0.000 0.962 127 D CA 1.071 55.073 54.000 0.004 0.000 0.860 127 D CB -0.143 40.666 40.800 0.015 0.000 0.955 127 D HN 0.781 nan 8.370 nan 0.000 0.505 128 Q N -0.193 119.591 119.800 -0.027 0.000 2.259 128 Q HA 0.199 4.539 4.340 -0.000 0.000 0.228 128 Q C -0.625 175.351 176.000 -0.040 0.000 0.909 128 Q CA 0.062 55.845 55.803 -0.033 0.000 0.948 128 Q CB -0.308 28.405 28.738 -0.042 0.000 1.041 128 Q HN 0.034 nan 8.270 nan 0.000 0.445 129 C N 1.494 120.768 119.300 -0.042 0.000 2.551 129 C HA 0.428 4.888 4.460 -0.000 0.000 0.332 129 C C 0.051 175.014 174.990 -0.046 0.000 1.139 129 C CA -0.713 58.272 59.018 -0.055 0.000 1.328 129 C CB 1.873 29.561 27.740 -0.087 0.000 1.903 129 C HN 0.539 nan 8.230 nan 0.000 0.459 130 T N -0.072 114.459 114.554 -0.039 0.000 3.016 130 T HA 0.566 4.916 4.350 -0.000 0.000 0.335 130 T C 0.582 175.261 174.700 -0.036 0.000 1.176 130 T CA 0.422 62.504 62.100 -0.030 0.000 0.987 130 T CB 0.487 69.344 68.868 -0.019 0.000 1.073 130 T HN 1.873 nan 8.240 nan 0.000 0.547 131 G N 2.462 111.237 108.800 -0.043 0.000 2.756 131 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.272 131 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.272 131 G C -0.356 174.493 174.900 -0.084 0.000 1.128 131 G CA -0.451 44.619 45.100 -0.051 0.000 1.145 131 G HN 1.095 nan 8.290 nan 0.000 0.545 132 L N 0.067 121.218 121.223 -0.120 0.000 2.456 132 L HA 0.583 4.923 4.340 -0.000 0.000 0.272 132 L C 1.360 178.101 176.870 -0.215 0.000 1.189 132 L CA 0.707 55.428 54.840 -0.197 0.000 0.846 132 L CB 0.976 42.869 42.059 -0.276 0.000 1.111 132 L HN 0.521 nan 8.230 nan 0.000 0.475 133 Q N 3.008 122.660 119.800 -0.247 0.000 1.994 133 Q HA 0.353 4.693 4.340 -0.000 0.000 0.197 133 Q C 0.430 176.244 176.000 -0.310 0.000 0.981 133 Q CA 0.885 56.561 55.803 -0.211 0.000 0.838 133 Q CB 0.172 28.820 28.738 -0.149 0.000 0.904 133 Q HN 0.974 nan 8.270 nan 0.000 0.460 134 G N -1.452 107.088 108.800 -0.435 0.000 2.731 134 G HA2 0.482 4.442 3.960 -0.000 0.000 0.309 134 G HA3 0.482 4.442 3.960 -0.000 0.000 0.309 134 G C -1.676 172.751 174.900 -0.789 0.000 1.273 134 G CA -0.807 43.956 45.100 -0.562 0.000 0.798 134 G HN 0.214 nan 8.290 nan 0.000 0.509 135 F N -0.304 119.591 119.950 -0.091 0.000 2.563 135 F HA 0.652 5.179 4.527 -0.000 0.000 0.316 135 F C 0.011 175.793 175.800 -0.029 0.000 1.076 135 F CA -0.813 57.151 58.000 -0.061 0.000 0.921 135 F CB 2.355 41.328 39.000 -0.046 0.000 1.209 135 F HN 0.077 nan 8.300 nan 0.000 0.462 136 L N 3.625 124.983 121.223 0.225 0.000 2.280 136 L HA 0.550 4.890 4.340 -0.000 0.000 0.287 136 L C -0.910 176.070 176.870 0.183 0.000 1.023 136 L CA -0.881 54.059 54.840 0.167 0.000 0.819 136 L CB 1.388 43.589 42.059 0.236 0.000 1.212 136 L HN 0.331 nan 8.230 nan 0.000 0.420 137 V N 4.153 124.123 119.914 0.093 0.000 2.328 137 V HA 0.332 4.452 4.120 -0.000 0.000 0.278 137 V C -0.241 175.935 176.094 0.136 0.000 1.021 137 V CA -0.325 62.056 62.300 0.134 0.000 0.838 137 V CB 0.932 32.793 31.823 0.065 0.000 0.999 137 V HN 0.353 nan 8.190 nan 0.000 0.447 138 F N 5.697 125.695 119.950 0.081 0.000 2.408 138 F HA 0.656 5.183 4.527 -0.000 0.000 0.344 138 F C 0.544 176.483 175.800 0.232 0.000 1.112 138 F CA -0.163 57.900 58.000 0.104 0.000 1.096 138 F CB 0.861 39.773 39.000 -0.148 0.000 1.129 138 F HN 0.692 nan 8.300 nan 0.000 0.486 139 H N -0.895 118.317 119.070 0.237 0.000 3.068 139 H HA 0.387 4.943 4.556 -0.000 0.000 0.342 139 H C -1.698 173.729 175.328 0.165 0.000 1.284 139 H CA -1.234 54.928 56.048 0.191 0.000 1.181 139 H CB 0.767 30.641 29.762 0.187 0.000 1.898 139 H HN 0.426 nan 8.280 nan 0.000 0.540 140 S N 2.190 117.935 115.700 0.076 0.000 2.545 140 S HA 0.204 4.674 4.470 -0.000 0.000 0.275 140 S C 1.135 175.826 174.600 0.152 0.000 1.299 140 S CA -0.759 57.466 58.200 0.043 0.000 1.048 140 S CB 0.789 64.046 63.200 0.096 0.000 0.938 140 S HN 0.536 nan 8.310 nan 0.000 0.496 141 F N 2.097 122.023 119.950 -0.041 0.000 1.999 141 F HA 0.067 4.594 4.527 -0.000 0.000 0.293 141 F C 2.017 177.899 175.800 0.136 0.000 1.173 141 F CA 0.479 58.519 58.000 0.066 0.000 1.162 141 F CB -0.514 38.529 39.000 0.072 0.000 0.981 141 F HN 0.756 nan 8.300 nan 0.000 0.479 142 G N -0.481 108.486 108.800 0.277 0.000 2.634 142 G HA2 0.399 4.359 3.960 -0.000 0.000 0.255 142 G HA3 0.399 4.359 3.960 -0.000 0.000 0.255 142 G C -0.388 174.608 174.900 0.159 0.000 1.205 142 G CA 0.276 45.468 45.100 0.154 0.000 0.884 142 G HN 0.847 nan 8.290 nan 0.000 0.549 143 G N -1.469 107.410 108.800 0.130 0.000 2.712 143 G HA2 0.321 4.281 3.960 -0.000 0.000 0.686 143 G HA3 0.321 4.281 3.960 -0.000 0.000 0.686 143 G C 0.890 175.877 174.900 0.145 0.000 1.321 143 G CA 0.069 45.230 45.100 0.103 0.000 0.813 143 G HN 1.554 nan 8.290 nan 0.000 0.599 144 G N -0.585 108.270 108.800 0.092 0.000 2.551 144 G HA2 0.237 4.197 3.960 -0.000 0.000 0.214 144 G HA3 0.237 4.197 3.960 -0.000 0.000 0.214 144 G C 2.165 177.121 174.900 0.093 0.000 1.250 144 G CA 2.532 47.683 45.100 0.085 0.000 0.825 144 G HN 2.143 nan 8.290 nan 0.000 0.549 145 T N -0.251 114.337 114.554 0.057 0.000 2.788 145 T HA 0.063 4.413 4.350 -0.000 0.000 0.268 145 T C 2.439 177.237 174.700 0.163 0.000 1.044 145 T CA 1.921 64.061 62.100 0.066 0.000 1.139 145 T CB -0.811 68.043 68.868 -0.023 0.000 0.867 145 T HN 0.321 nan 8.240 nan 0.000 0.454 146 G N 1.449 110.356 108.800 0.178 0.000 2.529 146 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 146 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 146 G C 2.053 177.196 174.900 0.406 0.000 1.177 146 G CA 1.911 47.180 45.100 0.282 0.000 0.773 146 G HN 0.784 nan 8.290 nan 0.000 0.573 147 S N 0.096 116.019 115.700 0.371 0.000 2.388 147 S HA 0.179 4.649 4.470 -0.000 0.000 0.223 147 S C 2.455 177.264 174.600 0.347 0.000 1.034 147 S CA 1.316 59.791 58.200 0.457 0.000 0.963 147 S CB -0.553 62.950 63.200 0.506 0.000 0.827 147 S HN 0.473 nan 8.310 nan 0.000 0.481 148 G N 0.259 109.139 108.800 0.135 0.000 2.411 148 G HA2 0.058 4.018 3.960 -0.000 0.000 0.213 148 G HA3 0.058 4.018 3.960 -0.000 0.000 0.213 148 G C 1.226 175.974 174.900 -0.254 0.000 1.166 148 G CA 0.330 45.239 45.100 -0.317 0.000 0.802 148 G HN 0.472 nan 8.290 nan 0.000 0.533 149 F N 1.790 121.615 119.950 -0.207 0.000 2.098 149 F HA -0.026 4.501 4.527 -0.000 0.000 0.294 149 F C 2.997 178.676 175.800 -0.203 0.000 1.107 149 F CA 1.864 59.739 58.000 -0.209 0.000 1.234 149 F CB -0.204 38.728 39.000 -0.114 0.000 1.002 149 F HN 0.093 nan 8.300 nan 0.000 0.472 150 T N -0.622 113.885 114.554 -0.079 0.000 2.649 150 T HA -0.315 4.035 4.350 -0.000 0.000 0.268 150 T C 2.167 176.692 174.700 -0.291 0.000 1.036 150 T CA 1.808 63.772 62.100 -0.227 0.000 1.157 150 T CB -0.786 67.898 68.868 -0.306 0.000 0.861 150 T HN 0.321 nan 8.240 nan 0.000 0.445 151 S N 0.512 116.099 115.700 -0.188 0.000 2.353 151 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 151 S C 1.980 176.361 174.600 -0.366 0.000 1.035 151 S CA 1.301 59.421 58.200 -0.133 0.000 1.025 151 S CB -0.511 62.765 63.200 0.126 0.000 0.902 151 S HN 0.364 nan 8.310 nan 0.000 0.440 152 L N 1.450 122.256 121.223 -0.695 0.000 2.083 152 L HA 0.044 4.384 4.340 -0.000 0.000 0.209 152 L C 2.211 178.721 176.870 -0.601 0.000 1.083 152 L CA 1.423 55.803 54.840 -0.766 0.000 0.752 152 L CB -0.484 41.062 42.059 -0.854 0.000 0.899 152 L HN 0.373 nan 8.230 nan 0.000 0.433 153 L N -1.288 119.509 121.223 -0.710 0.000 1.944 153 L HA -0.298 4.042 4.340 -0.000 0.000 0.218 153 L C 2.631 179.261 176.870 -0.400 0.000 1.075 153 L CA 2.082 56.568 54.840 -0.591 0.000 0.767 153 L CB -0.442 41.277 42.059 -0.566 0.000 0.890 153 L HN 0.345 nan 8.230 nan 0.000 0.434 154 M N -0.508 118.895 119.600 -0.328 0.000 2.089 154 M HA -0.269 4.211 4.480 -0.000 0.000 0.257 154 M C 2.043 178.143 176.300 -0.332 0.000 1.071 154 M CA 1.792 56.948 55.300 -0.240 0.000 1.096 154 M CB -1.367 31.159 32.600 -0.123 0.000 1.330 154 M HN 0.338 nan 8.290 nan 0.000 0.403 155 E N -0.286 119.662 120.200 -0.419 0.000 2.070 155 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 155 E C 2.235 178.559 176.600 -0.461 0.000 1.004 155 E CA 1.076 57.082 56.400 -0.658 0.000 0.805 155 E CB -0.369 29.110 29.700 -0.369 0.000 0.744 155 E HN 0.453 nan 8.360 nan 0.000 0.451 156 R N 0.546 120.840 120.500 -0.343 0.000 2.062 156 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 156 R C 2.653 178.795 176.300 -0.265 0.000 1.128 156 R CA 0.516 56.450 56.100 -0.276 0.000 0.960 156 R CB -0.809 29.335 30.300 -0.261 0.000 0.855 156 R HN 0.191 nan 8.270 nan 0.000 0.432 157 L N 0.508 121.574 121.223 -0.261 0.000 2.081 157 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 157 L C 2.535 179.350 176.870 -0.092 0.000 1.080 157 L CA 1.328 56.056 54.840 -0.187 0.000 0.754 157 L CB -0.445 41.468 42.059 -0.244 0.000 0.893 157 L HN 0.134 nan 8.230 nan 0.000 0.433 158 S N -1.083 114.531 115.700 -0.142 0.000 2.400 158 S HA -0.145 4.325 4.470 -0.000 0.000 0.232 158 S C 1.852 176.409 174.600 -0.072 0.000 1.025 158 S CA 1.280 59.435 58.200 -0.076 0.000 0.993 158 S CB -0.041 63.069 63.200 -0.151 0.000 0.808 158 S HN 0.220 nan 8.310 nan 0.000 0.478 159 V N 0.989 120.815 119.914 -0.147 0.000 2.331 159 V HA -0.053 4.067 4.120 -0.000 0.000 0.242 159 V C 1.817 177.811 176.094 -0.167 0.000 1.034 159 V CA 1.769 63.991 62.300 -0.129 0.000 1.027 159 V CB -0.730 31.012 31.823 -0.136 0.000 0.667 159 V HN 0.359 nan 8.190 nan 0.000 0.457 160 D N -1.411 118.809 120.400 -0.301 0.000 2.264 160 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 160 D C -0.022 175.900 176.300 -0.630 0.000 0.966 160 D CA 1.031 54.720 54.000 -0.518 0.000 0.864 160 D CB -0.040 40.312 40.800 -0.746 0.000 0.933 160 D HN 0.575 nan 8.370 nan 0.000 0.499 161 Y N -0.898 119.420 120.300 0.030 0.000 2.332 161 Y HA 0.422 4.972 4.550 -0.000 0.000 0.326 161 Y C 1.287 177.226 175.900 0.066 0.000 0.978 161 Y CA -1.241 56.912 58.100 0.088 0.000 1.205 161 Y CB 1.814 40.415 38.460 0.235 0.000 1.131 161 Y HN -0.191 nan 8.280 nan 0.000 0.462 162 G N 3.076 111.986 108.800 0.183 0.000 2.800 162 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.190 162 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.190 162 G C 1.204 176.160 174.900 0.094 0.000 1.468 162 G CA 0.778 45.939 45.100 0.103 0.000 0.840 162 G HN 0.609 nan 8.290 nan 0.000 0.588 163 K N 0.632 121.073 120.400 0.069 0.000 1.978 163 K HA -0.033 4.287 4.320 -0.000 0.000 0.214 163 K C 0.614 177.246 176.600 0.054 0.000 1.049 163 K CA 1.036 57.352 56.287 0.048 0.000 0.939 163 K CB -0.262 32.254 32.500 0.026 0.000 0.721 163 K HN 0.093 nan 8.250 nan 0.000 0.441 164 K N 2.610 123.034 120.400 0.041 0.000 3.097 164 K HA -0.150 4.170 4.320 -0.000 0.000 0.267 164 K C -0.122 176.509 176.600 0.052 0.000 1.030 164 K CA 0.759 57.049 56.287 0.006 0.000 1.087 164 K CB -1.489 31.022 32.500 0.018 0.000 1.217 164 K HN 0.414 nan 8.250 nan 0.000 0.483 165 S N 2.374 118.071 115.700 -0.003 0.000 2.600 165 S HA 0.384 4.854 4.470 -0.000 0.000 0.265 165 S C 0.003 174.628 174.600 0.042 0.000 1.325 165 S CA -0.554 57.654 58.200 0.013 0.000 1.002 165 S CB 1.592 64.784 63.200 -0.013 0.000 0.921 165 S HN 0.439 nan 8.310 nan 0.000 0.554 166 K N 0.680 121.089 120.400 0.015 0.000 2.507 166 K HA 0.477 4.797 4.320 -0.000 0.000 0.252 166 K C -1.805 174.729 176.600 -0.110 0.000 0.943 166 K CA -0.564 55.742 56.287 0.032 0.000 0.808 166 K CB 1.625 34.160 32.500 0.058 0.000 1.142 166 K HN 0.380 nan 8.250 nan 0.000 0.426 167 L N 3.057 124.208 121.223 -0.119 0.000 2.296 167 L HA 0.272 4.612 4.340 -0.000 0.000 0.286 167 L C -0.133 176.602 176.870 -0.226 0.000 1.023 167 L CA -0.128 54.549 54.840 -0.271 0.000 0.812 167 L CB 1.365 43.257 42.059 -0.278 0.000 1.223 167 L HN 0.621 nan 8.230 nan 0.000 0.421 168 E N 3.335 123.340 120.200 -0.325 0.000 2.207 168 E HA 0.426 4.776 4.350 -0.000 0.000 0.270 168 E C -1.587 174.831 176.600 -0.304 0.000 0.927 168 E CA -0.591 55.714 56.400 -0.158 0.000 0.799 168 E CB 1.320 31.025 29.700 0.008 0.000 1.172 168 E HN 0.322 nan 8.360 nan 0.000 0.404 169 F N 2.019 121.848 119.950 -0.203 0.000 2.382 169 F HA 0.293 4.820 4.527 -0.000 0.000 0.361 169 F C -0.223 175.466 175.800 -0.185 0.000 1.109 169 F CA -0.537 57.355 58.000 -0.181 0.000 1.031 169 F CB 1.997 40.782 39.000 -0.359 0.000 1.234 169 F HN 0.299 nan 8.300 nan 0.000 0.445 170 S N 3.937 119.530 115.700 -0.178 0.000 2.508 170 S HA 0.543 5.013 4.470 -0.000 0.000 0.284 170 S C -0.213 174.164 174.600 -0.372 0.000 1.192 170 S CA -0.444 57.401 58.200 -0.591 0.000 1.070 170 S CB 0.989 63.504 63.200 -1.141 0.000 1.004 170 S HN 0.352 nan 8.310 nan 0.000 0.493 171 I N 3.805 124.201 120.570 -0.289 0.000 2.316 171 I HA 0.178 4.348 4.170 -0.000 0.000 0.286 171 I C -0.280 175.878 176.117 0.067 0.000 1.107 171 I CA -0.378 60.891 61.300 -0.051 0.000 1.219 171 I CB -0.202 37.811 38.000 0.022 0.000 1.455 171 I HN 0.612 nan 8.210 nan 0.000 0.498 172 Y N 9.469 129.755 120.300 -0.024 0.000 2.721 172 Y HA 0.207 4.757 4.550 -0.000 0.000 0.329 172 Y C -2.199 173.786 175.900 0.143 0.000 1.211 172 Y CA -1.525 56.702 58.100 0.212 0.000 1.512 172 Y CB 0.315 38.836 38.460 0.103 0.000 1.249 172 Y HN 0.357 nan 8.280 nan 0.000 0.549 173 P HA 0.472 nan 4.420 nan 0.000 0.290 173 P C -1.811 175.370 177.300 -0.198 0.000 1.275 173 P CA -0.625 62.388 63.100 -0.146 0.000 0.841 173 P CB 1.860 33.493 31.700 -0.112 0.000 1.042 174 A N 4.055 126.830 122.820 -0.075 0.000 2.353 174 A HA 0.577 4.897 4.320 -0.000 0.000 0.299 174 A C -1.815 175.716 177.584 -0.089 0.000 1.089 174 A CA -1.718 50.277 52.037 -0.069 0.000 0.736 174 A CB 0.884 19.869 19.000 -0.025 0.000 1.195 174 A HN 0.276 nan 8.150 nan 0.000 0.447 175 P HA -0.323 nan 4.420 nan 0.000 0.220 175 P C 1.246 178.477 177.300 -0.115 0.000 1.155 175 P CA 1.944 64.996 63.100 -0.081 0.000 0.880 175 P CB 0.126 31.792 31.700 -0.057 0.000 0.790 176 Q N -0.366 119.324 119.800 -0.183 0.000 1.990 176 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 176 Q C 1.403 177.236 176.000 -0.277 0.000 0.980 176 Q CA 1.180 56.823 55.803 -0.268 0.000 0.832 176 Q CB -1.297 27.158 28.738 -0.472 0.000 0.897 176 Q HN 0.163 nan 8.270 nan 0.000 0.427 177 V N 1.878 121.602 119.914 -0.318 0.000 2.184 177 V HA 0.311 4.431 4.120 -0.000 0.000 0.262 177 V C -0.484 175.552 176.094 -0.097 0.000 1.209 177 V CA 0.003 62.163 62.300 -0.234 0.000 1.070 177 V CB 0.359 31.993 31.823 -0.316 0.000 1.244 177 V HN 0.440 nan 8.190 nan 0.000 0.477 178 S N 2.947 118.609 115.700 -0.064 0.000 2.998 178 S HA 0.605 5.075 4.470 -0.000 0.000 0.323 178 S C 0.572 175.165 174.600 -0.012 0.000 1.141 178 S CA 0.445 58.645 58.200 0.002 0.000 0.873 178 S CB 2.291 65.478 63.200 -0.023 0.000 1.315 178 S HN 0.486 nan 8.310 nan 0.000 0.637 179 T N -0.384 114.162 114.554 -0.014 0.000 3.151 179 T HA 0.450 4.800 4.350 -0.000 0.000 0.257 179 T C -0.198 174.468 174.700 -0.058 0.000 0.872 179 T CA 0.580 62.662 62.100 -0.030 0.000 0.873 179 T CB -0.098 68.762 68.868 -0.014 0.000 1.272 179 T HN 0.837 nan 8.240 nan 0.000 0.543 180 A N 1.475 124.255 122.820 -0.067 0.000 2.320 180 A HA 0.613 4.933 4.320 -0.000 0.000 0.287 180 A C 1.326 178.824 177.584 -0.143 0.000 1.181 180 A CA -0.281 51.687 52.037 -0.115 0.000 0.831 180 A CB 0.631 19.572 19.000 -0.100 0.000 1.102 180 A HN 0.250 nan 8.150 nan 0.000 0.513 181 V N 3.388 123.170 119.914 -0.220 0.000 2.488 181 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 181 V C 2.301 178.191 176.094 -0.341 0.000 1.046 181 V CA 1.769 63.918 62.300 -0.251 0.000 1.053 181 V CB -0.647 30.984 31.823 -0.319 0.000 0.679 181 V HN 0.752 nan 8.190 nan 0.000 0.458 182 V N 0.177 119.807 119.914 -0.474 0.000 3.078 182 V HA -0.197 3.923 4.120 -0.000 0.000 0.265 182 V C 2.272 178.267 176.094 -0.164 0.000 1.122 182 V CA 1.956 63.984 62.300 -0.453 0.000 1.141 182 V CB -0.148 31.445 31.823 -0.383 0.000 0.735 182 V HN 0.633 nan 8.190 nan 0.000 0.498 183 E N 0.805 120.945 120.200 -0.100 0.000 2.241 183 E HA -0.281 4.069 4.350 -0.000 0.000 0.244 183 E C -0.088 176.547 176.600 0.057 0.000 1.070 183 E CA 3.263 59.656 56.400 -0.012 0.000 0.998 183 E CB -1.499 28.174 29.700 -0.045 0.000 0.879 183 E HN 0.503 nan 8.360 nan 0.000 0.501 184 P HA -0.212 nan 4.420 nan 0.000 0.216 184 P C 0.938 178.453 177.300 0.359 0.000 1.157 184 P CA 1.837 65.045 63.100 0.181 0.000 0.880 184 P CB -0.252 31.591 31.700 0.238 0.000 0.791 185 Y N -0.475 119.921 120.300 0.160 0.000 2.030 185 Y HA -0.318 4.232 4.550 -0.000 0.000 0.272 185 Y C 2.364 178.296 175.900 0.054 0.000 1.185 185 Y CA 0.807 58.996 58.100 0.148 0.000 1.120 185 Y CB -0.892 37.612 38.460 0.074 0.000 0.955 185 Y HN 0.012 nan 8.280 nan 0.000 0.495 186 N N -0.063 118.812 118.700 0.292 0.000 2.104 186 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 186 N C 1.839 177.397 175.510 0.079 0.000 1.024 186 N CA 1.659 54.843 53.050 0.223 0.000 0.853 186 N CB -0.582 38.081 38.487 0.292 0.000 1.008 186 N HN 0.298 nan 8.380 nan 0.000 0.424 187 S N 1.403 117.107 115.700 0.006 0.000 2.355 187 S HA 0.023 4.493 4.470 -0.000 0.000 0.222 187 S C 2.003 176.436 174.600 -0.278 0.000 1.031 187 S CA 0.608 58.664 58.200 -0.240 0.000 0.993 187 S CB -0.168 62.775 63.200 -0.428 0.000 0.859 187 S HN 0.211 nan 8.310 nan 0.000 0.453 188 I N 1.576 122.039 120.570 -0.177 0.000 2.493 188 I HA -0.051 4.119 4.170 -0.000 0.000 0.254 188 I C 2.187 178.124 176.117 -0.300 0.000 1.160 188 I CA 0.836 61.975 61.300 -0.268 0.000 1.445 188 I CB -1.193 36.563 38.000 -0.405 0.000 1.086 188 I HN 0.257 nan 8.210 nan 0.000 0.433 189 L N 0.315 121.342 121.223 -0.327 0.000 1.961 189 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 189 L C 2.782 179.423 176.870 -0.381 0.000 1.075 189 L CA 2.123 56.645 54.840 -0.531 0.000 0.749 189 L CB -0.672 40.813 42.059 -0.957 0.000 0.890 189 L HN 0.225 nan 8.230 nan 0.000 0.433 190 T N -1.752 112.653 114.554 -0.247 0.000 2.580 190 T HA -0.308 4.042 4.350 -0.000 0.000 0.265 190 T C 1.851 176.638 174.700 0.145 0.000 1.063 190 T CA 2.484 64.669 62.100 0.143 0.000 1.170 190 T CB -0.354 68.748 68.868 0.390 0.000 0.863 190 T HN 0.328 nan 8.240 nan 0.000 0.418 191 T N -0.088 114.547 114.554 0.134 0.000 2.836 191 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 191 T C 1.577 176.348 174.700 0.117 0.000 1.080 191 T CA 2.207 64.423 62.100 0.192 0.000 1.128 191 T CB -0.546 68.338 68.868 0.027 0.000 0.839 191 T HN 0.708 nan 8.240 nan 0.000 0.507 192 H N 0.594 119.620 119.070 -0.074 0.000 2.306 192 H HA 0.046 4.602 4.556 -0.000 0.000 0.307 192 H C 2.347 177.666 175.328 -0.015 0.000 1.061 192 H CA 2.289 58.278 56.048 -0.098 0.000 1.359 192 H CB -0.711 28.943 29.762 -0.181 0.000 1.407 192 H HN 0.310 nan 8.280 nan 0.000 0.517 193 T N -1.515 112.877 114.554 -0.271 0.000 2.788 193 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 193 T C 2.067 176.770 174.700 0.005 0.000 1.044 193 T CA 1.741 63.716 62.100 -0.208 0.000 1.139 193 T CB -0.774 68.133 68.868 0.065 0.000 0.867 193 T HN 0.344 nan 8.240 nan 0.000 0.454 194 T N 1.905 116.516 114.554 0.096 0.000 2.942 194 T HA 0.161 4.511 4.350 -0.000 0.000 0.265 194 T C 1.887 176.678 174.700 0.152 0.000 1.062 194 T CA 0.758 62.956 62.100 0.164 0.000 1.139 194 T CB -0.412 68.587 68.868 0.218 0.000 0.883 194 T HN 0.518 nan 8.240 nan 0.000 0.468 195 L N 1.153 122.475 121.223 0.165 0.000 2.201 195 L HA 0.015 4.355 4.340 -0.000 0.000 0.212 195 L C 1.850 178.821 176.870 0.169 0.000 1.105 195 L CA 1.640 56.642 54.840 0.271 0.000 0.775 195 L CB -0.445 41.788 42.059 0.291 0.000 0.913 195 L HN 0.262 nan 8.230 nan 0.000 0.440 196 E N -1.573 118.594 120.200 -0.056 0.000 2.489 196 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 196 E C 0.888 177.371 176.600 -0.196 0.000 1.057 196 E CA 0.675 56.983 56.400 -0.154 0.000 0.866 196 E CB -0.268 29.274 29.700 -0.262 0.000 0.916 196 E HN 0.682 nan 8.360 nan 0.000 0.500 197 H N -0.616 118.471 119.070 0.029 0.000 2.755 197 H HA 0.302 4.858 4.556 -0.000 0.000 0.273 197 H C 0.029 175.335 175.328 -0.037 0.000 1.055 197 H CA -0.240 55.804 56.048 -0.006 0.000 1.191 197 H CB 1.026 30.772 29.762 -0.026 0.000 1.536 197 H HN -0.001 nan 8.280 nan 0.000 0.529 198 S N -0.715 114.991 115.700 0.011 0.000 2.664 198 S HA 0.180 4.650 4.470 -0.000 0.000 0.304 198 S C 0.140 174.523 174.600 -0.360 0.000 1.099 198 S CA -0.524 57.571 58.200 -0.176 0.000 1.003 198 S CB 1.831 64.885 63.200 -0.244 0.000 1.092 198 S HN 0.236 nan 8.310 nan 0.000 0.525 199 D N -0.146 119.981 120.400 -0.455 0.000 2.856 199 D HA 0.262 4.902 4.640 -0.000 0.000 0.283 199 D C -0.201 175.806 176.300 -0.490 0.000 1.051 199 D CA 0.271 54.052 54.000 -0.364 0.000 0.965 199 D CB 0.890 41.586 40.800 -0.174 0.000 1.201 199 D HN 0.532 nan 8.370 nan 0.000 0.474 200 C N 0.455 119.409 119.300 -0.577 0.000 2.686 200 C HA 0.858 5.318 4.460 -0.000 0.000 0.318 200 C C -1.693 172.801 174.990 -0.826 0.000 1.160 200 C CA -0.442 58.202 59.018 -0.623 0.000 1.396 200 C CB 0.725 28.179 27.740 -0.477 0.000 1.924 200 C HN 0.247 nan 8.230 nan 0.000 0.471 201 A N 4.559 126.862 122.820 -0.862 0.000 2.411 201 A HA 0.727 5.047 4.320 -0.000 0.000 0.285 201 A C -1.031 176.196 177.584 -0.595 0.000 1.129 201 A CA -0.311 51.289 52.037 -0.727 0.000 0.736 201 A CB 0.335 19.030 19.000 -0.508 0.000 1.186 201 A HN 0.816 nan 8.150 nan 0.000 0.445 202 F N 2.556 122.232 119.950 -0.456 0.000 2.444 202 F HA 0.378 4.905 4.527 -0.000 0.000 0.360 202 F C 0.804 176.488 175.800 -0.193 0.000 1.106 202 F CA 0.146 57.942 58.000 -0.340 0.000 1.170 202 F CB 0.977 39.639 39.000 -0.564 0.000 1.113 202 F HN 0.452 nan 8.300 nan 0.000 0.521 203 M N 3.214 122.868 119.600 0.090 0.000 2.274 203 M HA 0.474 4.954 4.480 -0.000 0.000 0.344 203 M C -0.868 175.441 176.300 0.015 0.000 1.161 203 M CA -0.540 54.744 55.300 -0.027 0.000 1.126 203 M CB 1.497 34.036 32.600 -0.102 0.000 1.522 203 M HN 0.228 nan 8.290 nan 0.000 0.461 204 V N 2.006 121.927 119.914 0.012 0.000 2.398 204 V HA 0.154 4.274 4.120 -0.000 0.000 0.282 204 V C -0.797 175.358 176.094 0.102 0.000 1.014 204 V CA -0.912 61.425 62.300 0.062 0.000 0.838 204 V CB 1.404 33.288 31.823 0.101 0.000 1.018 204 V HN 0.709 nan 8.190 nan 0.000 0.432 205 D N 3.796 124.254 120.400 0.096 0.000 2.359 205 D HA 0.094 4.734 4.640 -0.000 0.000 0.250 205 D C 1.258 177.663 176.300 0.175 0.000 1.264 205 D CA 0.520 54.646 54.000 0.211 0.000 0.911 205 D CB 0.364 41.227 40.800 0.106 0.000 1.056 205 D HN 0.557 nan 8.370 nan 0.000 0.499 206 N N 2.854 121.662 118.700 0.179 0.000 2.111 206 N HA -0.286 4.454 4.740 -0.000 0.000 0.197 206 N C 1.385 176.980 175.510 0.141 0.000 1.011 206 N CA 1.263 54.400 53.050 0.145 0.000 0.880 206 N CB 0.099 38.660 38.487 0.122 0.000 1.031 206 N HN 0.645 nan 8.380 nan 0.000 0.444 207 E N 0.549 120.825 120.200 0.127 0.000 2.153 207 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 207 E C 1.815 178.517 176.600 0.170 0.000 0.988 207 E CA 0.984 57.455 56.400 0.118 0.000 0.811 207 E CB -0.029 29.724 29.700 0.088 0.000 0.746 207 E HN 0.399 nan 8.360 nan 0.000 0.466 208 A N 0.922 123.819 122.820 0.129 0.000 1.968 208 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 208 A C 2.029 179.672 177.584 0.099 0.000 1.169 208 A CA 0.803 52.897 52.037 0.095 0.000 0.638 208 A CB -0.210 18.822 19.000 0.052 0.000 0.812 208 A HN 0.289 nan 8.150 nan 0.000 0.446 209 I N -1.751 118.890 120.570 0.119 0.000 2.333 209 I HA -0.133 4.037 4.170 -0.000 0.000 0.246 209 I C 2.316 178.504 176.117 0.117 0.000 1.106 209 I CA 1.066 62.426 61.300 0.100 0.000 1.411 209 I CB -1.606 36.455 38.000 0.102 0.000 1.082 209 I HN 0.568 nan 8.210 nan 0.000 0.420 210 Y N 2.242 122.556 120.300 0.025 0.000 2.241 210 Y HA -0.308 4.242 4.550 -0.000 0.000 0.286 210 Y C 2.134 178.038 175.900 0.007 0.000 1.166 210 Y CA 1.979 60.084 58.100 0.008 0.000 1.203 210 Y CB -0.165 38.296 38.460 0.001 0.000 0.977 210 Y HN 0.176 nan 8.280 nan 0.000 0.529 211 D N 0.070 120.528 120.400 0.098 0.000 2.103 211 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 211 D C 2.248 178.520 176.300 -0.048 0.000 0.978 211 D CA 1.659 55.668 54.000 0.014 0.000 0.829 211 D CB -0.258 40.589 40.800 0.079 0.000 0.981 211 D HN 0.428 nan 8.370 nan 0.000 0.464 212 I N 0.283 120.846 120.570 -0.011 0.000 2.194 212 I HA -0.346 3.824 4.170 -0.000 0.000 0.246 212 I C 2.108 178.197 176.117 -0.046 0.000 1.093 212 I CA 0.848 62.141 61.300 -0.012 0.000 1.355 212 I CB -0.227 37.783 38.000 0.017 0.000 1.046 212 I HN 0.182 nan 8.210 nan 0.000 0.413 213 C N 0.132 119.384 119.300 -0.081 0.000 2.450 213 C HA -0.059 4.401 4.460 -0.000 0.000 0.279 213 C C 2.791 177.695 174.990 -0.144 0.000 1.335 213 C CA 0.344 59.302 59.018 -0.100 0.000 1.749 213 C CB -1.219 26.456 27.740 -0.109 0.000 1.963 213 C HN 0.413 nan 8.230 nan 0.000 0.501 214 R N 0.310 120.675 120.500 -0.225 0.000 2.153 214 R HA -0.024 4.316 4.340 -0.000 0.000 0.218 214 R C 2.388 178.620 176.300 -0.113 0.000 1.072 214 R CA 0.769 56.738 56.100 -0.218 0.000 0.990 214 R CB -0.196 29.903 30.300 -0.336 0.000 0.889 214 R HN 0.556 nan 8.270 nan 0.000 0.452 215 R N 0.259 120.709 120.500 -0.083 0.000 2.074 215 R HA 0.069 4.409 4.340 -0.000 0.000 0.218 215 R C 1.490 177.772 176.300 -0.030 0.000 1.137 215 R CA 0.730 56.804 56.100 -0.044 0.000 0.998 215 R CB 0.202 30.485 30.300 -0.029 0.000 0.895 215 R HN 0.160 nan 8.270 nan 0.000 0.442 216 N N -0.047 118.637 118.700 -0.026 0.000 2.392 216 N HA -0.026 4.714 4.740 -0.000 0.000 0.177 216 N C 0.844 176.350 175.510 -0.007 0.000 1.066 216 N CA 0.599 53.644 53.050 -0.008 0.000 0.895 216 N CB 0.617 39.107 38.487 0.004 0.000 0.988 216 N HN 0.143 nan 8.380 nan 0.000 0.457 217 L N 0.273 121.483 121.223 -0.022 0.000 2.731 217 L HA 0.183 4.523 4.340 -0.000 0.000 0.240 217 L C 0.317 177.172 176.870 -0.026 0.000 1.120 217 L CA 0.394 55.221 54.840 -0.020 0.000 0.913 217 L CB 0.241 42.285 42.059 -0.025 0.000 1.213 217 L HN -0.111 nan 8.230 nan 0.000 0.515 218 D N -0.250 120.129 120.400 -0.035 0.000 3.079 218 D HA -0.195 4.445 4.640 -0.000 0.000 0.214 218 D C 0.193 176.469 176.300 -0.041 0.000 1.145 218 D CA 0.483 54.463 54.000 -0.033 0.000 0.958 218 D CB -0.487 40.304 40.800 -0.014 0.000 1.117 218 D HN 0.035 nan 8.370 nan 0.000 0.416 219 I N 1.383 121.918 120.570 -0.057 0.000 2.598 219 I HA -0.005 4.165 4.170 -0.000 0.000 0.284 219 I C 1.948 178.018 176.117 -0.078 0.000 1.140 219 I CA 0.302 61.565 61.300 -0.061 0.000 1.420 219 I CB 0.690 38.649 38.000 -0.069 0.000 1.387 219 I HN 0.048 nan 8.210 nan 0.000 0.553 220 E N 5.818 125.986 120.200 -0.052 0.000 1.997 220 E HA -0.163 4.187 4.350 -0.000 0.000 0.201 220 E C 0.920 177.488 176.600 -0.054 0.000 1.011 220 E CA 1.618 57.991 56.400 -0.046 0.000 0.847 220 E CB 0.176 29.862 29.700 -0.023 0.000 0.787 220 E HN 0.678 nan 8.360 nan 0.000 0.472 221 R N 2.312 122.796 120.500 -0.026 0.000 2.352 221 R HA 0.302 4.642 4.340 -0.000 0.000 0.304 221 R C -2.523 173.779 176.300 0.004 0.000 1.104 221 R CA -1.540 54.567 56.100 0.011 0.000 0.991 221 R CB -0.162 30.166 30.300 0.048 0.000 1.140 221 R HN 0.119 nan 8.270 nan 0.000 0.540 222 P HA 0.189 nan 4.420 nan 0.000 0.269 222 P C -0.304 176.992 177.300 -0.007 0.000 1.209 222 P CA 0.140 63.226 63.100 -0.024 0.000 0.776 222 P CB 1.068 32.729 31.700 -0.065 0.000 0.876 223 T N 1.406 115.951 114.554 -0.015 0.000 2.770 223 T HA 0.108 4.458 4.350 -0.000 0.000 0.281 223 T C 1.178 175.872 174.700 -0.010 0.000 0.981 223 T CA -0.018 62.066 62.100 -0.028 0.000 0.955 223 T CB 0.215 69.094 68.868 0.017 0.000 1.060 223 T HN 0.319 nan 8.240 nan 0.000 0.531 224 Y N 0.855 121.171 120.300 0.026 0.000 2.163 224 Y HA -0.152 4.398 4.550 -0.000 0.000 0.288 224 Y C 3.135 179.041 175.900 0.010 0.000 1.136 224 Y CA 1.247 59.359 58.100 0.019 0.000 1.147 224 Y CB -0.262 38.201 38.460 0.006 0.000 0.987 224 Y HN 0.725 nan 8.280 nan 0.000 0.509 225 T N -2.896 111.765 114.554 0.178 0.000 3.118 225 T HA -0.061 4.289 4.350 -0.000 0.000 0.260 225 T C 1.159 175.896 174.700 0.061 0.000 1.139 225 T CA 1.033 63.188 62.100 0.092 0.000 1.085 225 T CB -0.435 68.469 68.868 0.059 0.000 0.934 225 T HN 0.323 nan 8.240 nan 0.000 0.518 226 N N 0.390 119.128 118.700 0.062 0.000 2.173 226 N HA 0.096 4.836 4.740 -0.000 0.000 0.184 226 N C 1.312 176.849 175.510 0.044 0.000 1.025 226 N CA 0.559 53.630 53.050 0.036 0.000 0.852 226 N CB -0.154 38.344 38.487 0.018 0.000 0.998 226 N HN 0.110 nan 8.380 nan 0.000 0.427 227 L N 1.195 122.468 121.223 0.082 0.000 2.156 227 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 227 L C 1.693 178.607 176.870 0.073 0.000 1.095 227 L CA 1.292 56.190 54.840 0.095 0.000 0.770 227 L CB -0.688 41.471 42.059 0.166 0.000 0.914 227 L HN 0.258 nan 8.230 nan 0.000 0.439 228 N N -0.510 118.235 118.700 0.074 0.000 2.216 228 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 228 N C 1.927 177.433 175.510 -0.006 0.000 1.017 228 N CA 0.698 53.768 53.050 0.033 0.000 0.861 228 N CB -0.117 38.384 38.487 0.025 0.000 0.986 228 N HN 0.316 nan 8.380 nan 0.000 0.428 229 R N 0.590 121.088 120.500 -0.002 0.000 2.103 229 R HA -0.078 4.262 4.340 -0.000 0.000 0.242 229 R C 1.993 178.261 176.300 -0.054 0.000 1.142 229 R CA 0.760 56.846 56.100 -0.025 0.000 0.960 229 R CB -0.326 29.967 30.300 -0.012 0.000 0.858 229 R HN 0.168 nan 8.270 nan 0.000 0.439 230 L N 0.924 122.123 121.223 -0.041 0.000 2.056 230 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 230 L C 2.067 178.878 176.870 -0.099 0.000 1.078 230 L CA 1.700 56.499 54.840 -0.068 0.000 0.749 230 L CB -0.510 41.535 42.059 -0.023 0.000 0.901 230 L HN 0.190 nan 8.230 nan 0.000 0.433 231 I N -0.942 119.598 120.570 -0.051 0.000 2.406 231 I HA -0.120 4.050 4.170 -0.000 0.000 0.249 231 I C 2.570 178.636 176.117 -0.086 0.000 1.122 231 I CA 0.879 62.156 61.300 -0.040 0.000 1.431 231 I CB -0.763 37.251 38.000 0.022 0.000 1.087 231 I HN 0.245 nan 8.210 nan 0.000 0.424 232 G N 0.335 109.074 108.800 -0.102 0.000 2.513 232 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.219 232 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.219 232 G C 1.591 176.390 174.900 -0.168 0.000 1.160 232 G CA 1.059 46.069 45.100 -0.149 0.000 0.767 232 G HN 0.293 nan 8.290 nan 0.000 0.571 233 Q N -0.115 119.566 119.800 -0.198 0.000 2.124 233 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 233 Q C 2.466 178.234 176.000 -0.387 0.000 0.977 233 Q CA 1.137 56.760 55.803 -0.300 0.000 0.850 233 Q CB -0.251 28.232 28.738 -0.425 0.000 0.901 233 Q HN 0.600 nan 8.270 nan 0.000 0.429 234 I N -1.321 119.039 120.570 -0.349 0.000 2.233 234 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 234 I C 1.951 178.017 176.117 -0.086 0.000 1.093 234 I CA 0.536 61.680 61.300 -0.261 0.000 1.380 234 I CB -0.127 37.785 38.000 -0.147 0.000 1.067 234 I HN 0.033 nan 8.210 nan 0.000 0.413 235 V N 0.074 119.959 119.914 -0.049 0.000 2.255 235 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 235 V C 2.574 178.711 176.094 0.072 0.000 1.051 235 V CA 2.275 64.581 62.300 0.010 0.000 1.018 235 V CB -0.760 31.001 31.823 -0.104 0.000 0.641 235 V HN 0.592 nan 8.190 nan 0.000 0.445 236 S N -1.224 114.512 115.700 0.059 0.000 2.493 236 S HA -0.180 4.290 4.470 -0.000 0.000 0.243 236 S C 1.994 176.671 174.600 0.129 0.000 0.991 236 S CA 1.830 60.132 58.200 0.170 0.000 0.957 236 S CB -0.283 62.998 63.200 0.135 0.000 0.756 236 S HN 0.502 nan 8.310 nan 0.000 0.521 237 S N -0.337 115.416 115.700 0.089 0.000 2.486 237 S HA 0.355 4.825 4.470 -0.000 0.000 0.220 237 S C 1.491 176.175 174.600 0.141 0.000 1.011 237 S CA 0.079 58.358 58.200 0.132 0.000 0.921 237 S CB -0.203 63.113 63.200 0.193 0.000 0.785 237 S HN 0.613 nan 8.310 nan 0.000 0.517 238 I N 1.444 122.092 120.570 0.130 0.000 2.400 238 I HA -0.086 4.084 4.170 -0.000 0.000 0.248 238 I C 2.509 178.835 176.117 0.349 0.000 1.109 238 I CA 1.547 62.964 61.300 0.194 0.000 1.425 238 I CB -0.419 37.592 38.000 0.019 0.000 1.094 238 I HN 0.391 nan 8.210 nan 0.000 0.425 239 T N -0.904 113.807 114.554 0.261 0.000 3.055 239 T HA 0.105 4.455 4.350 -0.000 0.000 0.265 239 T C 1.988 176.760 174.700 0.121 0.000 1.111 239 T CA 0.608 62.843 62.100 0.225 0.000 1.118 239 T CB -0.241 68.660 68.868 0.055 0.000 0.909 239 T HN 0.276 nan 8.240 nan 0.000 0.501 240 A N 2.812 125.716 122.820 0.139 0.000 1.923 240 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 240 A C 2.649 180.383 177.584 0.250 0.000 1.258 240 A CA 3.019 55.188 52.037 0.220 0.000 0.670 240 A CB -1.634 17.505 19.000 0.232 0.000 0.834 240 A HN 0.692 nan 8.150 nan 0.000 0.470 241 S N 0.447 116.272 115.700 0.209 0.000 2.378 241 S HA -0.246 4.224 4.470 -0.000 0.000 0.229 241 S C 1.493 176.199 174.600 0.177 0.000 1.052 241 S CA 2.022 60.322 58.200 0.167 0.000 1.084 241 S CB -0.858 62.401 63.200 0.099 0.000 0.950 241 S HN 0.664 nan 8.310 nan 0.000 0.440 242 L N -0.219 121.123 121.223 0.198 0.000 2.611 242 L HA 0.352 4.692 4.340 -0.000 0.000 0.229 242 L C 2.058 179.022 176.870 0.156 0.000 1.137 242 L CA 0.333 55.291 54.840 0.198 0.000 0.901 242 L CB -0.358 41.871 42.059 0.283 0.000 1.098 242 L HN 0.063 nan 8.230 nan 0.000 0.456 243 R N -0.630 119.902 120.500 0.054 0.000 2.164 243 R HA 0.252 4.592 4.340 -0.000 0.000 0.198 243 R C 1.567 177.783 176.300 -0.140 0.000 1.028 243 R CA 0.609 56.637 56.100 -0.120 0.000 1.083 243 R CB -0.181 29.887 30.300 -0.387 0.000 1.026 243 R HN 0.268 nan 8.270 nan 0.000 0.514 244 F N 1.543 121.599 119.950 0.177 0.000 2.664 244 F HA 0.050 4.577 4.527 -0.000 0.000 0.296 244 F C -0.024 175.832 175.800 0.093 0.000 1.125 244 F CA 0.140 58.230 58.000 0.149 0.000 1.444 244 F CB -0.119 38.949 39.000 0.113 0.000 1.114 244 F HN 0.068 nan 8.300 nan 0.000 0.576 245 D N 0.745 121.275 120.400 0.217 0.000 3.763 245 D HA -0.057 4.583 4.640 -0.000 0.000 0.232 245 D C -0.333 176.051 176.300 0.139 0.000 1.108 245 D CA 0.951 55.039 54.000 0.146 0.000 1.117 245 D CB -0.809 40.053 40.800 0.103 0.000 0.846 245 D HN 0.434 nan 8.370 nan 0.000 0.405 246 G N 2.013 110.883 108.800 0.117 0.000 2.643 246 G HA2 0.779 4.739 3.960 -0.000 0.000 0.305 246 G HA3 0.779 4.739 3.960 -0.000 0.000 0.305 246 G C 0.173 175.091 174.900 0.030 0.000 1.387 246 G CA -0.159 44.978 45.100 0.060 0.000 0.982 246 G HN 0.997 nan 8.290 nan 0.000 0.501 247 A N 2.705 125.533 122.820 0.012 0.000 2.642 247 A HA 0.422 4.742 4.320 -0.000 0.000 0.228 247 A C 0.872 178.451 177.584 -0.009 0.000 1.045 247 A CA 0.800 52.839 52.037 0.003 0.000 0.760 247 A CB -0.056 18.943 19.000 -0.001 0.000 0.958 247 A HN 2.427 nan 8.150 nan 0.000 0.505 248 L N 1.350 122.562 121.223 -0.017 0.000 1.827 248 L HA -0.196 4.144 4.340 -0.000 0.000 0.479 248 L C 0.061 176.879 176.870 -0.088 0.000 1.002 248 L CA 1.409 56.223 54.840 -0.044 0.000 1.221 248 L CB -2.184 39.858 42.059 -0.028 0.000 1.417 248 L HN 1.396 nan 8.230 nan 0.000 0.749 249 N N 1.751 120.350 118.700 -0.168 0.000 2.725 249 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 249 N C 1.065 176.525 175.510 -0.084 0.000 1.031 249 N CA 0.473 53.346 53.050 -0.295 0.000 0.720 249 N CB -0.753 37.301 38.487 -0.722 0.000 0.930 249 N HN 0.453 nan 8.380 nan 0.000 0.543 250 V N -0.420 119.483 119.914 -0.019 0.000 2.626 250 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 250 V C 0.847 176.985 176.094 0.074 0.000 1.067 250 V CA 2.259 64.582 62.300 0.039 0.000 1.081 250 V CB -0.449 31.391 31.823 0.028 0.000 0.686 250 V HN 0.679 nan 8.190 nan 0.000 0.468 251 D N -3.740 116.704 120.400 0.073 0.000 2.736 251 D HA 0.274 4.914 4.640 -0.000 0.000 0.223 251 D C 0.505 176.897 176.300 0.155 0.000 1.231 251 D CA -0.732 53.326 54.000 0.097 0.000 0.818 251 D CB 0.867 41.696 40.800 0.049 0.000 1.587 251 D HN -0.164 nan 8.370 nan 0.000 0.463 252 L N 0.431 121.756 121.223 0.171 0.000 2.129 252 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 252 L C 1.863 178.840 176.870 0.178 0.000 1.087 252 L CA 1.868 56.844 54.840 0.225 0.000 0.757 252 L CB -0.960 41.149 42.059 0.084 0.000 0.896 252 L HN 0.664 nan 8.230 nan 0.000 0.434 253 T N -0.780 113.829 114.554 0.092 0.000 2.635 253 T HA -0.316 4.034 4.350 -0.000 0.000 0.267 253 T C 1.711 176.457 174.700 0.076 0.000 1.040 253 T CA 1.918 64.055 62.100 0.062 0.000 1.156 253 T CB -0.288 68.599 68.868 0.032 0.000 0.863 253 T HN 0.409 nan 8.240 nan 0.000 0.430 254 E N 0.113 120.349 120.200 0.061 0.000 2.130 254 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 254 E C 1.838 178.449 176.600 0.018 0.000 0.998 254 E CA 1.023 57.431 56.400 0.012 0.000 0.806 254 E CB -0.358 29.317 29.700 -0.043 0.000 0.738 254 E HN 0.452 nan 8.360 nan 0.000 0.459 255 F N 1.379 121.355 119.950 0.043 0.000 2.154 255 F HA -0.259 4.268 4.527 -0.000 0.000 0.301 255 F C 2.615 178.429 175.800 0.023 0.000 1.087 255 F CA 2.179 60.212 58.000 0.056 0.000 1.274 255 F CB -0.363 38.668 39.000 0.053 0.000 1.009 255 F HN 0.269 nan 8.300 nan 0.000 0.485 256 Q N -1.675 118.240 119.800 0.192 0.000 2.250 256 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 256 Q C 1.896 177.939 176.000 0.072 0.000 0.941 256 Q CA 1.604 57.466 55.803 0.098 0.000 0.872 256 Q CB -0.528 28.238 28.738 0.045 0.000 0.965 256 Q HN 0.190 nan 8.270 nan 0.000 0.480 257 T N 1.055 115.643 114.554 0.056 0.000 2.915 257 T HA -0.036 4.314 4.350 -0.000 0.000 0.269 257 T C 1.153 175.876 174.700 0.037 0.000 1.071 257 T CA 1.573 63.691 62.100 0.030 0.000 1.132 257 T CB -0.183 68.695 68.868 0.016 0.000 0.878 257 T HN 0.492 nan 8.240 nan 0.000 0.479 258 N N -0.074 118.655 118.700 0.049 0.000 2.336 258 N HA 0.194 4.934 4.740 -0.000 0.000 0.177 258 N C 1.612 177.187 175.510 0.109 0.000 1.018 258 N CA 0.557 53.646 53.050 0.064 0.000 0.878 258 N CB 0.188 38.698 38.487 0.039 0.000 0.997 258 N HN 0.250 nan 8.380 nan 0.000 0.433 259 L N 0.683 121.983 121.223 0.130 0.000 2.316 259 L HA 0.183 4.523 4.340 -0.000 0.000 0.207 259 L C 0.437 177.400 176.870 0.155 0.000 1.070 259 L CA 0.116 55.055 54.840 0.165 0.000 0.820 259 L CB 0.291 42.469 42.059 0.198 0.000 0.992 259 L HN 0.031 nan 8.230 nan 0.000 0.466 260 V N -2.610 117.374 119.914 0.116 0.000 2.328 260 V HA 0.355 4.475 4.120 -0.000 0.000 0.278 260 V C -2.083 174.051 176.094 0.067 0.000 1.021 260 V CA -1.370 60.995 62.300 0.109 0.000 0.838 260 V CB 0.976 32.853 31.823 0.090 0.000 0.999 260 V HN -0.027 nan 8.190 nan 0.000 0.447 261 P HA 0.209 nan 4.420 nan 0.000 0.230 261 P C -0.547 176.542 177.300 -0.351 0.000 1.168 261 P CA 0.740 63.792 63.100 -0.080 0.000 0.793 261 P CB 0.069 31.842 31.700 0.122 0.000 0.851 262 Y N -1.631 118.675 120.300 0.010 0.000 2.406 262 Y HA 0.295 4.845 4.550 -0.000 0.000 0.340 262 Y C -1.543 174.325 175.900 -0.053 0.000 0.975 262 Y CA -2.382 55.694 58.100 -0.041 0.000 1.056 262 Y CB 1.527 39.949 38.460 -0.063 0.000 1.210 262 Y HN -0.218 nan 8.280 nan 0.000 0.448 263 P HA -0.268 nan 4.420 nan 0.000 0.219 263 P C 1.140 178.427 177.300 -0.021 0.000 1.158 263 P CA 2.104 65.233 63.100 0.048 0.000 0.895 263 P CB 0.334 32.057 31.700 0.039 0.000 0.792 264 R N -0.980 119.465 120.500 -0.091 0.000 2.051 264 R HA 0.018 4.358 4.340 -0.000 0.000 0.225 264 R C 0.913 176.962 176.300 -0.419 0.000 1.155 264 R CA 0.512 56.455 56.100 -0.261 0.000 0.945 264 R CB -1.133 29.060 30.300 -0.178 0.000 0.840 264 R HN 0.129 nan 8.270 nan 0.000 0.432 265 I N 2.470 122.907 120.570 -0.223 0.000 3.115 265 I HA -0.144 4.026 4.170 -0.000 0.000 0.298 265 I C 0.921 177.032 176.117 -0.009 0.000 1.162 265 I CA 0.970 62.199 61.300 -0.119 0.000 1.648 265 I CB -0.359 37.557 38.000 -0.141 0.000 1.551 265 I HN 0.227 nan 8.210 nan 0.000 0.764 266 H N 3.743 122.804 119.070 -0.015 0.000 2.553 266 H HA 0.198 4.754 4.556 -0.000 0.000 0.276 266 H C 0.027 175.188 175.328 -0.279 0.000 0.979 266 H CA -0.124 55.700 56.048 -0.373 0.000 1.268 266 H CB 0.160 29.333 29.762 -0.981 0.000 1.450 266 H HN 0.315 nan 8.280 nan 0.000 0.527 267 F N 3.262 123.412 119.950 0.333 0.000 2.439 267 F HA 0.251 4.778 4.527 -0.000 0.000 0.356 267 F C -2.277 173.640 175.800 0.195 0.000 1.161 267 F CA -3.226 54.928 58.000 0.256 0.000 1.151 267 F CB 0.172 39.402 39.000 0.383 0.000 1.222 267 F HN -0.017 nan 8.300 nan 0.000 0.558 268 P HA 0.250 nan 4.420 nan 0.000 0.285 268 P C -0.981 176.470 177.300 0.253 0.000 1.269 268 P CA -0.647 62.606 63.100 0.256 0.000 0.844 268 P CB 1.732 33.618 31.700 0.310 0.000 1.094 269 L N 1.425 122.756 121.223 0.181 0.000 2.287 269 L HA 0.687 5.027 4.340 -0.000 0.000 0.287 269 L C -0.481 176.450 176.870 0.101 0.000 1.022 269 L CA -0.650 54.249 54.840 0.098 0.000 0.814 269 L CB 0.961 43.035 42.059 0.026 0.000 1.217 269 L HN 0.435 nan 8.230 nan 0.000 0.420 270 A N 3.559 126.420 122.820 0.068 0.000 2.282 270 A HA 0.837 5.157 4.320 -0.000 0.000 0.319 270 A C -0.435 177.152 177.584 0.006 0.000 1.121 270 A CA -0.331 51.719 52.037 0.021 0.000 0.836 270 A CB 0.989 19.967 19.000 -0.038 0.000 1.146 270 A HN 0.748 nan 8.150 nan 0.000 0.494 271 T N 0.750 115.299 114.554 -0.008 0.000 3.143 271 T HA 0.402 4.752 4.350 -0.000 0.000 0.312 271 T C -1.266 173.444 174.700 0.016 0.000 0.986 271 T CA -0.172 61.917 62.100 -0.018 0.000 1.024 271 T CB 0.501 69.309 68.868 -0.100 0.000 1.030 271 T HN 0.507 nan 8.240 nan 0.000 0.448 272 Y N 2.448 122.705 120.300 -0.073 0.000 2.352 272 Y HA 0.671 5.221 4.550 -0.000 0.000 0.326 272 Y C 0.905 176.762 175.900 -0.071 0.000 1.166 272 Y CA -0.526 57.532 58.100 -0.071 0.000 1.182 272 Y CB 1.090 39.523 38.460 -0.046 0.000 1.216 272 Y HN 0.802 nan 8.280 nan 0.000 0.474 273 A N 4.999 127.359 122.820 -0.767 0.000 1.909 273 A HA 0.214 4.534 4.320 -0.000 0.000 0.215 273 A C -1.880 175.507 177.584 -0.329 0.000 1.392 273 A CA 0.338 52.077 52.037 -0.498 0.000 0.599 273 A CB -1.487 17.204 19.000 -0.514 0.000 1.029 273 A HN 0.633 nan 8.150 nan 0.000 0.480 274 P HA 0.354 nan 4.420 nan 0.000 0.238 274 P C -0.907 176.378 177.300 -0.024 0.000 1.758 274 P CA -0.365 62.654 63.100 -0.136 0.000 1.142 274 P CB 0.563 32.195 31.700 -0.113 0.000 1.722 275 V N 2.149 122.089 119.914 0.043 0.000 2.372 275 V HA 0.531 4.651 4.120 -0.000 0.000 0.261 275 V C 0.022 176.146 176.094 0.051 0.000 1.055 275 V CA -0.489 61.876 62.300 0.108 0.000 0.930 275 V CB 0.289 32.185 31.823 0.122 0.000 1.031 275 V HN 0.223 nan 8.190 nan 0.000 0.479 276 I N 4.848 125.444 120.570 0.044 0.000 2.656 276 I HA 0.638 4.808 4.170 -0.000 0.000 0.292 276 I C 0.246 176.372 176.117 0.016 0.000 1.144 276 I CA -0.127 61.190 61.300 0.029 0.000 1.038 276 I CB 2.675 40.694 38.000 0.032 0.000 1.244 276 I HN 0.819 nan 8.210 nan 0.000 0.420 277 S N 6.269 121.977 115.700 0.013 0.000 2.489 277 S HA 0.821 5.291 4.470 -0.000 0.000 0.277 277 S C 0.240 174.826 174.600 -0.024 0.000 1.230 277 S CA -0.576 57.623 58.200 -0.002 0.000 1.053 277 S CB 1.138 64.340 63.200 0.003 0.000 0.955 277 S HN 0.954 nan 8.310 nan 0.000 0.488 278 A N 2.229 125.024 122.820 -0.042 0.000 2.561 278 A HA 0.382 4.702 4.320 -0.000 0.000 0.234 278 A C 1.235 178.789 177.584 -0.049 0.000 1.055 278 A CA 0.556 52.549 52.037 -0.073 0.000 0.756 278 A CB -0.420 18.537 19.000 -0.072 0.000 0.986 278 A HN 1.474 nan 8.150 nan 0.000 0.505 279 E N 0.057 120.223 120.200 -0.057 0.000 4.182 279 E HA -0.187 4.163 4.350 -0.000 0.000 0.326 279 E C 0.148 176.712 176.600 -0.059 0.000 0.591 279 E CA 1.413 57.796 56.400 -0.027 0.000 1.969 279 E CB -1.437 28.260 29.700 -0.005 0.000 1.831 279 E HN 0.746 nan 8.360 nan 0.000 0.515 280 K N 0.033 120.378 120.400 -0.091 0.000 2.413 280 K HA 0.426 4.746 4.320 -0.000 0.000 0.204 280 K C 1.320 177.761 176.600 -0.265 0.000 1.041 280 K CA 0.501 56.681 56.287 -0.177 0.000 1.082 280 K CB 1.008 33.555 32.500 0.078 0.000 0.871 280 K HN 0.258 nan 8.250 nan 0.000 0.535 281 A N 0.353 123.030 122.820 -0.238 0.000 2.272 281 A HA -0.132 4.188 4.320 -0.000 0.000 0.213 281 A C 0.681 177.961 177.584 -0.506 0.000 1.183 281 A CA 1.170 52.999 52.037 -0.347 0.000 0.719 281 A CB -0.354 18.398 19.000 -0.414 0.000 0.771 281 A HN 0.307 nan 8.150 nan 0.000 0.484 282 Y N -1.453 118.717 120.300 -0.217 0.000 2.675 282 Y HA 0.203 4.753 4.550 -0.000 0.000 0.248 282 Y C 0.358 176.195 175.900 -0.106 0.000 1.161 282 Y CA -1.153 56.862 58.100 -0.142 0.000 1.203 282 Y CB -0.182 38.208 38.460 -0.117 0.000 1.262 282 Y HN 0.431 nan 8.280 nan 0.000 0.544 283 H N 0.758 119.894 119.070 0.109 0.000 2.815 283 H HA 0.033 4.589 4.556 -0.000 0.000 0.350 283 H C 0.331 175.693 175.328 0.056 0.000 1.080 283 H CA -0.204 55.887 56.048 0.072 0.000 1.433 283 H CB 0.600 30.388 29.762 0.042 0.000 1.432 283 H HN 0.143 nan 8.280 nan 0.000 0.592 284 E N 2.487 122.791 120.200 0.173 0.000 2.672 284 E HA -0.109 4.241 4.350 -0.000 0.000 0.234 284 E C 0.202 176.851 176.600 0.081 0.000 1.162 284 E CA -0.236 56.224 56.400 0.100 0.000 0.952 284 E CB 0.009 29.751 29.700 0.069 0.000 0.987 284 E HN 0.642 nan 8.360 nan 0.000 0.507 285 Q N 3.073 122.914 119.800 0.067 0.000 2.700 285 Q HA 0.147 4.487 4.340 -0.000 0.000 0.232 285 Q C 0.106 176.126 176.000 0.032 0.000 1.110 285 Q CA 0.183 56.015 55.803 0.048 0.000 1.026 285 Q CB 0.108 28.862 28.738 0.027 0.000 1.311 285 Q HN 0.540 nan 8.270 nan 0.000 0.583 286 L N 0.986 122.221 121.223 0.020 0.000 2.452 286 L HA 0.348 4.688 4.340 -0.000 0.000 0.267 286 L C 0.921 177.799 176.870 0.012 0.000 1.188 286 L CA 0.004 54.851 54.840 0.012 0.000 0.821 286 L CB 1.252 43.311 42.059 -0.001 0.000 1.102 286 L HN 0.789 nan 8.230 nan 0.000 0.470 287 S N -0.108 115.599 115.700 0.012 0.000 2.537 287 S HA 0.281 4.751 4.470 -0.000 0.000 0.275 287 S C 1.272 175.887 174.600 0.024 0.000 1.272 287 S CA -0.999 57.210 58.200 0.016 0.000 1.050 287 S CB 1.373 64.580 63.200 0.011 0.000 0.961 287 S HN 0.358 nan 8.310 nan 0.000 0.496 288 V N 2.194 122.127 119.914 0.032 0.000 2.363 288 V HA -0.317 3.803 4.120 -0.000 0.000 0.254 288 V C 2.758 178.894 176.094 0.070 0.000 1.074 288 V CA 2.430 64.766 62.300 0.061 0.000 1.069 288 V CB -2.004 29.837 31.823 0.031 0.000 0.659 288 V HN 1.021 nan 8.190 nan 0.000 0.455 289 A N -0.298 122.543 122.820 0.035 0.000 1.828 289 A HA -0.275 4.045 4.320 -0.000 0.000 0.215 289 A C 2.290 179.894 177.584 0.034 0.000 1.203 289 A CA 1.954 54.009 52.037 0.029 0.000 0.614 289 A CB -0.713 18.293 19.000 0.010 0.000 0.844 289 A HN 0.549 nan 8.150 nan 0.000 0.445 290 E N -0.183 120.030 120.200 0.021 0.000 2.097 290 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 290 E C 1.910 178.516 176.600 0.011 0.000 1.000 290 E CA 1.727 58.136 56.400 0.015 0.000 0.804 290 E CB -0.385 29.319 29.700 0.007 0.000 0.740 290 E HN 0.797 nan 8.360 nan 0.000 0.454 291 I N -1.741 118.828 120.570 -0.001 0.000 2.394 291 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 291 I C 2.162 178.253 176.117 -0.043 0.000 1.136 291 I CA 1.178 62.452 61.300 -0.043 0.000 1.425 291 I CB -0.661 37.293 38.000 -0.077 0.000 1.079 291 I HN -0.095 nan 8.210 nan 0.000 0.425 292 T N 1.212 115.778 114.554 0.020 0.000 2.746 292 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 292 T C 1.633 176.427 174.700 0.155 0.000 1.039 292 T CA 1.676 63.819 62.100 0.071 0.000 1.142 292 T CB -0.484 68.469 68.868 0.142 0.000 0.866 292 T HN 0.297 nan 8.240 nan 0.000 0.444 293 N N 0.753 119.521 118.700 0.113 0.000 2.501 293 N HA 0.220 4.960 4.740 -0.000 0.000 0.195 293 N C 1.221 176.804 175.510 0.121 0.000 1.213 293 N CA 0.244 53.375 53.050 0.135 0.000 0.864 293 N CB -0.078 38.445 38.487 0.059 0.000 0.999 293 N HN 0.460 nan 8.380 nan 0.000 0.454 294 A N -1.206 121.657 122.820 0.072 0.000 2.013 294 A HA 0.063 4.383 4.320 -0.000 0.000 0.204 294 A C 2.337 179.916 177.584 -0.009 0.000 1.262 294 A CA 0.087 52.138 52.037 0.024 0.000 0.800 294 A CB -0.543 18.441 19.000 -0.027 0.000 0.909 294 A HN 0.391 nan 8.150 nan 0.000 0.472 295 C N -0.705 118.541 119.300 -0.090 0.000 2.398 295 C HA -0.141 4.319 4.460 -0.000 0.000 0.282 295 C C 0.955 175.691 174.990 -0.425 0.000 1.275 295 C CA 0.660 59.491 59.018 -0.312 0.000 1.797 295 C CB -1.724 25.701 27.740 -0.525 0.000 1.991 295 C HN 0.524 nan 8.230 nan 0.000 0.505 296 F N 0.693 120.650 119.950 0.012 0.000 2.753 296 F HA 0.377 4.904 4.527 -0.000 0.000 0.314 296 F C 0.291 176.105 175.800 0.023 0.000 1.215 296 F CA -0.042 57.979 58.000 0.034 0.000 1.243 296 F CB -0.185 38.827 39.000 0.021 0.000 1.400 296 F HN 0.070 nan 8.300 nan 0.000 0.548 297 E N 1.827 122.084 120.200 0.095 0.000 2.343 297 E HA 0.342 4.692 4.350 -0.000 0.000 0.260 297 E C -2.128 174.488 176.600 0.027 0.000 0.908 297 E CA -2.373 54.063 56.400 0.062 0.000 0.814 297 E CB 1.515 31.241 29.700 0.043 0.000 1.302 297 E HN -0.125 nan 8.360 nan 0.000 0.408 298 P HA -0.311 nan 4.420 nan 0.000 0.218 298 P C 0.917 178.214 177.300 -0.005 0.000 1.150 298 P CA 1.932 65.030 63.100 -0.004 0.000 0.841 298 P CB 0.205 31.894 31.700 -0.018 0.000 0.784 299 A N 0.518 123.339 122.820 0.003 0.000 1.845 299 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 299 A C 2.076 179.664 177.584 0.006 0.000 1.195 299 A CA 1.787 53.827 52.037 0.004 0.000 0.616 299 A CB -1.393 17.610 19.000 0.006 0.000 0.832 299 A HN 0.149 nan 8.150 nan 0.000 0.443 300 N N 0.165 118.868 118.700 0.004 0.000 2.515 300 N HA 0.006 4.746 4.740 -0.000 0.000 0.191 300 N C 0.788 176.301 175.510 0.005 0.000 1.182 300 N CA 0.235 53.289 53.050 0.006 0.000 0.879 300 N CB -0.193 38.290 38.487 -0.007 0.000 0.984 300 N HN 0.638 nan 8.380 nan 0.000 0.453 301 Q N -0.582 119.217 119.800 -0.003 0.000 2.967 301 Q HA 0.084 4.424 4.340 -0.000 0.000 0.201 301 Q C 1.243 177.246 176.000 0.005 0.000 1.148 301 Q CA 0.638 56.436 55.803 -0.009 0.000 1.177 301 Q CB 0.502 29.226 28.738 -0.024 0.000 1.323 301 Q HN 0.035 nan 8.270 nan 0.000 0.676 302 M N -0.403 119.195 119.600 -0.004 0.000 2.251 302 M HA 0.239 4.719 4.480 -0.000 0.000 0.308 302 M C -1.187 175.106 176.300 -0.013 0.000 0.967 302 M CA 0.420 55.725 55.300 0.008 0.000 1.103 302 M CB 1.376 33.985 32.600 0.015 0.000 1.815 302 M HN 0.281 nan 8.290 nan 0.000 0.623 303 V N 1.044 120.924 119.914 -0.056 0.000 2.623 303 V HA 0.309 4.429 4.120 -0.000 0.000 0.304 303 V C -0.382 175.638 176.094 -0.122 0.000 1.054 303 V CA -1.205 61.017 62.300 -0.129 0.000 0.882 303 V CB 2.286 33.969 31.823 -0.233 0.000 1.002 303 V HN 0.068 nan 8.190 nan 0.000 0.424 304 K N 3.855 124.193 120.400 -0.103 0.000 2.361 304 K HA 0.390 4.710 4.320 -0.000 0.000 0.283 304 K C 0.013 176.543 176.600 -0.117 0.000 1.078 304 K CA 0.399 56.645 56.287 -0.069 0.000 1.041 304 K CB -0.313 32.181 32.500 -0.010 0.000 0.932 304 K HN 1.002 nan 8.250 nan 0.000 0.462 305 C N 0.247 119.480 119.300 -0.112 0.000 3.233 305 C HA 0.683 5.143 4.460 -0.000 0.000 0.347 305 C C -1.413 173.487 174.990 -0.150 0.000 4.568 305 C CA -0.846 58.092 59.018 -0.133 0.000 1.383 305 C CB 0.972 28.613 27.740 -0.164 0.000 5.156 305 C HN 0.668 nan 8.230 nan 0.000 0.454 306 D N 0.387 120.656 120.400 -0.219 0.000 2.300 306 D HA 0.433 5.073 4.640 -0.000 0.000 0.218 306 D C -2.548 173.542 176.300 -0.350 0.000 1.326 306 D CA -0.625 53.199 54.000 -0.294 0.000 0.942 306 D CB 1.412 41.969 40.800 -0.405 0.000 1.495 306 D HN 0.329 nan 8.370 nan 0.000 0.545 307 P HA 0.141 nan 4.420 nan 0.000 0.255 307 P C 1.276 178.552 177.300 -0.040 0.000 1.248 307 P CA 0.190 63.199 63.100 -0.153 0.000 0.807 307 P CB 0.190 31.779 31.700 -0.184 0.000 1.150 308 R N 0.549 121.034 120.500 -0.025 0.000 2.189 308 R HA -0.138 4.202 4.340 -0.000 0.000 0.223 308 R C 1.917 178.276 176.300 0.098 0.000 1.092 308 R CA 1.940 58.072 56.100 0.053 0.000 0.989 308 R CB -2.028 28.285 30.300 0.022 0.000 0.876 308 R HN 0.519 nan 8.270 nan 0.000 0.457 309 H N -2.702 116.361 119.070 -0.011 0.000 2.855 309 H HA 0.339 4.895 4.556 -0.000 0.000 0.259 309 H C 0.900 176.203 175.328 -0.042 0.000 0.972 309 H CA -0.319 55.717 56.048 -0.019 0.000 1.213 309 H CB -0.665 29.087 29.762 -0.016 0.000 1.451 309 H HN 0.357 nan 8.280 nan 0.000 0.484 310 G N 1.730 110.791 108.800 0.436 0.000 2.448 310 G HA2 0.372 4.332 3.960 -0.000 0.000 0.285 310 G HA3 0.372 4.332 3.960 -0.000 0.000 0.285 310 G C -0.479 174.393 174.900 -0.047 0.000 1.176 310 G CA -0.811 44.340 45.100 0.086 0.000 0.852 310 G HN 0.236 nan 8.290 nan 0.000 0.530 311 K N 0.748 121.105 120.400 -0.072 0.000 2.205 311 K HA 0.175 4.495 4.320 -0.000 0.000 0.279 311 K C -0.940 175.543 176.600 -0.195 0.000 1.027 311 K CA -0.333 55.900 56.287 -0.090 0.000 0.932 311 K CB 1.417 33.881 32.500 -0.060 0.000 1.032 311 K HN 0.479 nan 8.250 nan 0.000 0.466 312 Y N 1.967 122.113 120.300 -0.256 0.000 2.397 312 Y HA -0.025 4.525 4.550 -0.000 0.000 0.335 312 Y C 1.524 177.280 175.900 -0.239 0.000 1.213 312 Y CA 0.281 58.152 58.100 -0.382 0.000 1.391 312 Y CB 0.712 38.630 38.460 -0.903 0.000 1.293 312 Y HN 0.585 nan 8.280 nan 0.000 0.557 313 M N 0.938 120.618 119.600 0.134 0.000 2.314 313 M HA 0.723 5.203 4.480 -0.000 0.000 0.383 313 M C -0.904 175.633 176.300 0.395 0.000 0.984 313 M CA -0.056 55.398 55.300 0.256 0.000 0.982 313 M CB 1.028 33.702 32.600 0.124 0.000 1.745 313 M HN 0.479 nan 8.290 nan 0.000 0.600 314 A N 0.518 123.580 122.820 0.404 0.000 2.562 314 A HA 0.598 4.918 4.320 -0.000 0.000 0.305 314 A C -1.697 176.062 177.584 0.292 0.000 1.059 314 A CA -0.602 51.644 52.037 0.349 0.000 0.835 314 A CB 0.911 20.070 19.000 0.264 0.000 1.299 314 A HN 0.412 nan 8.150 nan 0.000 0.392 315 C N 1.653 121.096 119.300 0.238 0.000 2.547 315 C HA 0.844 5.304 4.460 -0.000 0.000 0.313 315 C C -0.195 174.903 174.990 0.179 0.000 1.191 315 C CA -0.288 58.820 59.018 0.151 0.000 1.474 315 C CB 0.410 28.104 27.740 -0.076 0.000 2.081 315 C HN 1.109 nan 8.230 nan 0.000 0.476 316 C N 5.011 124.442 119.300 0.218 0.000 2.712 316 C HA 0.728 5.188 4.460 -0.000 0.000 0.308 316 C C -0.966 174.158 174.990 0.223 0.000 1.201 316 C CA -0.531 58.617 59.018 0.217 0.000 1.554 316 C CB 1.001 28.835 27.740 0.158 0.000 2.117 316 C HN 0.858 nan 8.230 nan 0.000 0.480 317 L N 4.556 125.916 121.223 0.228 0.000 2.342 317 L HA 0.488 4.828 4.340 -0.000 0.000 0.276 317 L C -0.697 176.237 176.870 0.107 0.000 0.997 317 L CA -0.331 54.593 54.840 0.141 0.000 0.838 317 L CB 1.293 43.500 42.059 0.247 0.000 1.224 317 L HN 0.544 nan 8.230 nan 0.000 0.416 318 L N 4.364 125.583 121.223 -0.006 0.000 2.288 318 L HA 0.366 4.706 4.340 -0.000 0.000 0.283 318 L C -0.833 175.994 176.870 -0.071 0.000 1.072 318 L CA -0.239 54.612 54.840 0.018 0.000 0.862 318 L CB 0.228 42.312 42.059 0.042 0.000 1.245 318 L HN 0.379 nan 8.230 nan 0.000 0.432 319 Y N 3.701 123.984 120.300 -0.028 0.000 2.299 319 Y HA 0.499 5.049 4.550 -0.000 0.000 0.326 319 Y C 0.344 176.206 175.900 -0.063 0.000 1.164 319 Y CA -0.337 57.732 58.100 -0.053 0.000 1.234 319 Y CB 1.020 39.441 38.460 -0.066 0.000 1.219 319 Y HN 0.395 nan 8.280 nan 0.000 0.497 320 R N 1.507 122.055 120.500 0.081 0.000 2.533 320 R HA 0.605 4.945 4.340 -0.000 0.000 0.288 320 R C -0.361 175.955 176.300 0.026 0.000 1.039 320 R CA -0.274 55.838 56.100 0.021 0.000 0.909 320 R CB 1.909 32.222 30.300 0.020 0.000 1.195 320 R HN 0.953 nan 8.270 nan 0.000 0.438 321 G N 2.044 110.850 108.800 0.010 0.000 2.265 321 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.246 321 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.246 321 G C -1.628 173.319 174.900 0.077 0.000 1.299 321 G CA -0.748 44.370 45.100 0.031 0.000 1.117 321 G HN 0.553 nan 8.290 nan 0.000 0.485 322 D N 0.315 120.757 120.400 0.069 0.000 2.374 322 D HA 0.495 5.135 4.640 -0.000 0.000 0.240 322 D C -0.057 176.287 176.300 0.074 0.000 1.229 322 D CA 0.183 54.232 54.000 0.082 0.000 0.895 322 D CB 0.720 41.546 40.800 0.043 0.000 1.046 322 D HN 0.714 nan 8.370 nan 0.000 0.498 323 V N 4.051 124.024 119.914 0.100 0.000 2.752 323 V HA 0.251 4.371 4.120 -0.000 0.000 0.302 323 V C -0.252 175.871 176.094 0.048 0.000 1.133 323 V CA -1.053 61.267 62.300 0.032 0.000 0.919 323 V CB 1.932 33.729 31.823 -0.042 0.000 1.026 323 V HN 0.265 nan 8.190 nan 0.000 0.429 324 V N 5.984 125.902 119.914 0.007 0.000 2.481 324 V HA 0.286 4.406 4.120 -0.000 0.000 0.286 324 V C -1.432 174.620 176.094 -0.068 0.000 1.042 324 V CA -1.458 60.844 62.300 0.002 0.000 0.928 324 V CB 1.746 33.568 31.823 -0.002 0.000 0.986 324 V HN 0.721 nan 8.190 nan 0.000 0.462 325 P HA -0.167 nan 4.420 nan 0.000 0.216 325 P C 1.807 179.048 177.300 -0.099 0.000 1.150 325 P CA 0.907 63.935 63.100 -0.121 0.000 0.843 325 P CB 0.133 31.785 31.700 -0.079 0.000 0.787 326 K N 0.084 120.447 120.400 -0.060 0.000 2.148 326 K HA -0.268 4.052 4.320 -0.000 0.000 0.213 326 K C 1.342 177.906 176.600 -0.061 0.000 1.050 326 K CA 2.239 58.497 56.287 -0.049 0.000 0.932 326 K CB -0.827 31.653 32.500 -0.033 0.000 0.717 326 K HN 0.146 nan 8.250 nan 0.000 0.462 327 D N -0.198 120.158 120.400 -0.073 0.000 2.085 327 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 327 D C 2.138 178.378 176.300 -0.099 0.000 0.981 327 D CA 1.036 54.992 54.000 -0.073 0.000 0.834 327 D CB -0.534 40.227 40.800 -0.065 0.000 0.992 327 D HN -0.017 nan 8.370 nan 0.000 0.457 328 V N 1.900 121.710 119.914 -0.174 0.000 2.277 328 V HA -0.349 3.771 4.120 -0.000 0.000 0.255 328 V C 2.078 178.087 176.094 -0.142 0.000 1.074 328 V CA 1.901 64.060 62.300 -0.235 0.000 1.058 328 V CB -0.699 30.870 31.823 -0.424 0.000 0.656 328 V HN 0.257 nan 8.190 nan 0.000 0.449 329 N N 0.010 118.638 118.700 -0.119 0.000 2.006 329 N HA -0.187 4.553 4.740 -0.000 0.000 0.196 329 N C 1.929 177.393 175.510 -0.078 0.000 1.057 329 N CA 1.450 54.445 53.050 -0.091 0.000 0.853 329 N CB -0.304 38.143 38.487 -0.066 0.000 1.051 329 N HN 0.493 nan 8.380 nan 0.000 0.423 330 A N 1.094 123.877 122.820 -0.061 0.000 2.019 330 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 330 A C 2.277 179.830 177.584 -0.051 0.000 1.164 330 A CA 1.632 53.640 52.037 -0.049 0.000 0.644 330 A CB -0.635 18.343 19.000 -0.037 0.000 0.805 330 A HN 0.425 nan 8.150 nan 0.000 0.449 331 A N 0.320 123.109 122.820 -0.053 0.000 1.858 331 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 331 A C 2.086 179.626 177.584 -0.074 0.000 1.190 331 A CA 1.573 53.584 52.037 -0.043 0.000 0.617 331 A CB -0.662 18.328 19.000 -0.016 0.000 0.827 331 A HN 0.488 nan 8.150 nan 0.000 0.443 332 I N -0.024 120.477 120.570 -0.115 0.000 2.151 332 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 332 I C 2.987 179.009 176.117 -0.158 0.000 1.080 332 I CA 1.133 62.306 61.300 -0.212 0.000 1.339 332 I CB -0.450 37.355 38.000 -0.326 0.000 1.039 332 I HN 0.379 nan 8.210 nan 0.000 0.409 333 A N 0.646 123.406 122.820 -0.100 0.000 1.940 333 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 333 A C 2.178 179.725 177.584 -0.061 0.000 1.190 333 A CA 2.830 54.830 52.037 -0.062 0.000 0.647 333 A CB -1.285 17.689 19.000 -0.044 0.000 0.821 333 A HN 0.558 nan 8.150 nan 0.000 0.457 334 T N -3.440 111.074 114.554 -0.067 0.000 3.145 334 T HA 0.461 4.811 4.350 -0.000 0.000 0.255 334 T C 1.431 176.079 174.700 -0.087 0.000 1.039 334 T CA 0.553 62.616 62.100 -0.062 0.000 0.928 334 T CB -0.222 68.620 68.868 -0.043 0.000 1.029 334 T HN 0.695 nan 8.240 nan 0.000 0.554 335 I N 0.638 121.128 120.570 -0.135 0.000 2.617 335 I HA 0.402 4.572 4.170 -0.000 0.000 0.256 335 I C 2.744 178.740 176.117 -0.201 0.000 1.167 335 I CA 1.448 62.614 61.300 -0.222 0.000 1.469 335 I CB -1.742 36.035 38.000 -0.371 0.000 1.098 335 I HN 0.626 nan 8.210 nan 0.000 0.436 336 K N 0.173 120.499 120.400 -0.123 0.000 1.975 336 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 336 K C 2.079 178.649 176.600 -0.050 0.000 1.041 336 K CA 1.835 58.084 56.287 -0.063 0.000 0.942 336 K CB -1.867 30.627 32.500 -0.010 0.000 0.729 336 K HN 0.597 nan 8.250 nan 0.000 0.439 337 T N 0.338 114.868 114.554 -0.040 0.000 3.155 337 T HA 0.121 4.471 4.350 -0.000 0.000 0.264 337 T C 1.988 176.670 174.700 -0.029 0.000 1.160 337 T CA 1.471 63.555 62.100 -0.027 0.000 1.075 337 T CB -0.120 68.736 68.868 -0.020 0.000 0.921 337 T HN 0.705 nan 8.240 nan 0.000 0.533 338 K N 1.103 121.476 120.400 -0.044 0.000 2.324 338 K HA 0.627 4.947 4.320 -0.000 0.000 0.222 338 K C 1.673 178.249 176.600 -0.041 0.000 1.107 338 K CA 0.659 56.923 56.287 -0.038 0.000 0.873 338 K CB -0.809 31.668 32.500 -0.039 0.000 1.270 338 K HN 0.450 nan 8.250 nan 0.000 0.456 339 R N 0.374 120.832 120.500 -0.070 0.000 2.745 339 R HA 0.476 4.816 4.340 -0.000 0.000 0.251 339 R C 0.593 176.858 176.300 -0.060 0.000 1.257 339 R CA 0.725 56.784 56.100 -0.069 0.000 1.102 339 R CB -1.067 29.166 30.300 -0.112 0.000 1.151 339 R HN 0.356 nan 8.270 nan 0.000 0.571 340 T N 2.224 116.751 114.554 -0.044 0.000 2.997 340 T HA 0.243 4.593 4.350 -0.000 0.000 0.311 340 T C 1.794 176.474 174.700 -0.032 0.000 1.079 340 T CA 0.226 62.322 62.100 -0.007 0.000 0.982 340 T CB -0.664 68.230 68.868 0.042 0.000 1.032 340 T HN 0.519 nan 8.240 nan 0.000 0.581 341 I N 1.951 122.500 120.570 -0.034 0.000 3.107 341 I HA -0.358 3.812 4.170 -0.000 0.000 0.193 341 I C 1.332 177.439 176.117 -0.016 0.000 0.855 341 I CA 2.153 63.450 61.300 -0.005 0.000 1.147 341 I CB -1.968 36.065 38.000 0.054 0.000 0.875 341 I HN 0.693 nan 8.210 nan 0.000 0.338 342 Q N -0.012 119.817 119.800 0.048 0.000 2.451 342 Q HA -0.170 4.170 4.340 -0.000 0.000 0.284 342 Q C -0.311 175.698 176.000 0.015 0.000 1.326 342 Q CA 1.304 57.149 55.803 0.070 0.000 0.762 342 Q CB -2.783 26.057 28.738 0.170 0.000 1.160 342 Q HN 0.639 nan 8.270 nan 0.000 0.419 343 F N -1.374 118.601 119.950 0.042 0.000 2.408 343 F HA 0.730 5.257 4.527 -0.000 0.000 0.325 343 F C 1.415 177.162 175.800 -0.089 0.000 1.082 343 F CA -0.370 57.626 58.000 -0.008 0.000 1.032 343 F CB 1.793 40.762 39.000 -0.052 0.000 1.259 343 F HN 0.354 nan 8.300 nan 0.000 0.503 344 V N 1.844 121.880 119.914 0.203 0.000 3.441 344 V HA -0.097 4.023 4.120 -0.000 0.000 0.300 344 V C 0.710 176.649 176.094 -0.260 0.000 1.091 344 V CA 0.465 62.647 62.300 -0.198 0.000 1.099 344 V CB 1.407 32.874 31.823 -0.593 0.000 1.138 344 V HN 0.944 nan 8.190 nan 0.000 0.471 345 D N 1.326 121.485 120.400 -0.402 0.000 2.149 345 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 345 D C 1.302 177.554 176.300 -0.079 0.000 0.990 345 D CA 2.444 56.323 54.000 -0.202 0.000 0.839 345 D CB 0.016 40.763 40.800 -0.088 0.000 0.948 345 D HN 0.737 nan 8.370 nan 0.000 0.460 346 W N -0.857 120.487 121.300 0.074 0.000 2.284 346 W HA 0.358 5.018 4.660 -0.000 0.000 0.334 346 W C -0.714 175.816 176.519 0.018 0.000 0.917 346 W CA -0.771 56.601 57.345 0.045 0.000 1.621 346 W CB -0.901 28.595 29.460 0.061 0.000 1.129 346 W HN 0.005 nan 8.180 nan 0.000 0.528 347 C N 3.697 123.148 119.300 0.251 0.000 2.396 347 C HA 0.560 5.020 4.460 -0.000 0.000 0.321 347 C C -0.529 174.365 174.990 -0.161 0.000 1.233 347 C CA -2.060 57.075 59.018 0.196 0.000 1.440 347 C CB 0.913 28.856 27.740 0.338 0.000 2.110 347 C HN 0.027 nan 8.230 nan 0.000 0.473 348 P HA -0.173 nan 4.420 nan 0.000 0.248 348 P C 0.209 177.209 177.300 -0.501 0.000 0.892 348 P CA 2.160 65.119 63.100 -0.235 0.000 1.091 348 P CB -0.241 31.355 31.700 -0.173 0.000 0.746 349 T N -3.174 111.029 114.554 -0.584 0.000 3.954 349 T HA 0.512 4.862 4.350 -0.000 0.000 0.226 349 T C 0.528 174.840 174.700 -0.646 0.000 1.049 349 T CA -0.197 61.310 62.100 -0.987 0.000 1.481 349 T CB 0.091 68.738 68.868 -0.368 0.000 0.853 349 T HN 0.713 nan 8.240 nan 0.000 0.632 350 G N 2.078 110.510 108.800 -0.614 0.000 2.551 350 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.383 350 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.383 350 G C 0.009 174.854 174.900 -0.091 0.000 1.370 350 G CA 0.329 45.281 45.100 -0.246 0.000 0.940 350 G HN 1.126 nan 8.290 nan 0.000 0.524 351 F N -1.213 118.839 119.950 0.172 0.000 2.659 351 F HA -0.147 4.380 4.527 -0.000 0.000 0.368 351 F C 0.883 176.739 175.800 0.094 0.000 1.083 351 F CA 0.737 58.820 58.000 0.138 0.000 1.195 351 F CB -1.289 37.788 39.000 0.127 0.000 1.616 351 F HN 0.501 nan 8.300 nan 0.000 0.801 352 K N 1.089 121.631 120.400 0.236 0.000 2.322 352 K HA 0.616 4.936 4.320 -0.000 0.000 0.283 352 K C -0.137 176.572 176.600 0.181 0.000 1.042 352 K CA -0.561 55.820 56.287 0.157 0.000 0.958 352 K CB 2.098 34.657 32.500 0.100 0.000 0.984 352 K HN 0.122 nan 8.250 nan 0.000 0.473 353 V N 1.904 121.898 119.914 0.134 0.000 2.531 353 V HA 0.466 4.586 4.120 -0.000 0.000 0.301 353 V C -0.091 176.053 176.094 0.084 0.000 1.034 353 V CA -0.767 61.619 62.300 0.142 0.000 0.865 353 V CB 2.002 33.886 31.823 0.102 0.000 0.995 353 V HN 0.942 nan 8.190 nan 0.000 0.424 354 G N 5.673 114.544 108.800 0.119 0.000 2.533 354 G HA2 0.616 4.576 3.960 -0.000 0.000 0.310 354 G HA3 0.616 4.576 3.960 -0.000 0.000 0.310 354 G C -0.796 174.131 174.900 0.046 0.000 1.266 354 G CA -0.376 44.756 45.100 0.053 0.000 0.967 354 G HN 0.451 nan 8.290 nan 0.000 0.493 355 I N 2.209 122.734 120.570 -0.074 0.000 2.315 355 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 355 I C -0.331 175.602 176.117 -0.307 0.000 1.006 355 I CA -0.622 60.563 61.300 -0.191 0.000 1.265 355 I CB 1.307 39.121 38.000 -0.309 0.000 1.387 355 I HN 0.446 nan 8.210 nan 0.000 0.475 356 N N 4.503 123.048 118.700 -0.258 0.000 2.442 356 N HA 0.289 5.029 4.740 -0.000 0.000 0.274 356 N C 0.224 175.569 175.510 -0.275 0.000 1.002 356 N CA -0.455 52.423 53.050 -0.286 0.000 0.910 356 N CB 1.154 39.560 38.487 -0.135 0.000 1.244 356 N HN 0.335 nan 8.380 nan 0.000 0.492 357 Y N 0.736 120.979 120.300 -0.095 0.000 2.571 357 Y HA -0.045 4.505 4.550 -0.000 0.000 0.294 357 Y C 0.980 176.789 175.900 -0.152 0.000 1.141 357 Y CA 0.025 58.067 58.100 -0.097 0.000 1.308 357 Y CB 0.170 38.586 38.460 -0.074 0.000 1.002 357 Y HN 0.535 nan 8.280 nan 0.000 0.551 358 Q N 2.493 122.196 119.800 -0.162 0.000 2.263 358 Q HA 0.113 4.453 4.340 -0.000 0.000 0.270 358 Q C -2.602 173.285 176.000 -0.189 0.000 1.104 358 Q CA -1.941 53.673 55.803 -0.314 0.000 0.909 358 Q CB 0.495 28.681 28.738 -0.921 0.000 1.214 358 Q HN 0.021 nan 8.270 nan 0.000 0.400 359 P HA 0.108 nan 4.420 nan 0.000 0.271 359 P C -2.550 174.730 177.300 -0.033 0.000 1.216 359 P CA -1.106 61.971 63.100 -0.039 0.000 0.771 359 P CB 0.320 32.011 31.700 -0.016 0.000 0.864 360 P HA 0.091 nan 4.420 nan 0.000 0.276 360 P C -0.691 176.630 177.300 0.034 0.000 1.243 360 P CA 0.075 63.194 63.100 0.033 0.000 0.768 360 P CB 0.318 32.064 31.700 0.076 0.000 0.856 361 T N 0.637 115.215 114.554 0.040 0.000 2.867 361 T HA 0.549 4.899 4.350 -0.000 0.000 0.282 361 T C 0.407 175.128 174.700 0.035 0.000 1.000 361 T CA -0.774 61.346 62.100 0.034 0.000 1.042 361 T CB 1.454 70.346 68.868 0.039 0.000 0.973 361 T HN 0.371 nan 8.240 nan 0.000 0.465 362 V N -0.368 119.560 119.914 0.024 0.000 2.815 362 V HA 0.758 4.878 4.120 -0.000 0.000 0.314 362 V C 0.126 176.230 176.094 0.017 0.000 1.064 362 V CA -1.391 60.919 62.300 0.016 0.000 0.952 362 V CB 1.291 33.120 31.823 0.010 0.000 1.020 362 V HN 0.880 nan 8.190 nan 0.000 0.439 363 V N 2.586 122.509 119.914 0.015 0.000 2.644 363 V HA 0.135 4.255 4.120 -0.000 0.000 0.305 363 V C -0.607 175.495 176.094 0.013 0.000 1.053 363 V CA -0.273 62.039 62.300 0.021 0.000 1.186 363 V CB -0.237 31.596 31.823 0.017 0.000 0.895 363 V HN 0.933 nan 8.190 nan 0.000 0.490 364 P HA -0.095 nan 4.420 nan 0.000 0.208 364 P C 1.134 178.434 177.300 -0.000 0.000 1.189 364 P CA 1.894 65.000 63.100 0.009 0.000 0.931 364 P CB 0.013 31.721 31.700 0.013 0.000 0.783 365 G N -0.337 108.463 108.800 -0.001 0.000 3.530 365 G HA2 0.350 4.310 3.960 -0.000 0.000 0.269 365 G HA3 0.350 4.310 3.960 -0.000 0.000 0.269 365 G C 0.850 175.746 174.900 -0.005 0.000 1.314 365 G CA 0.155 45.252 45.100 -0.005 0.000 1.441 365 G HN 0.473 nan 8.290 nan 0.000 0.595 366 G N 0.106 108.903 108.800 -0.005 0.000 2.580 366 G HA2 0.236 4.196 3.960 -0.000 0.000 0.225 366 G HA3 0.236 4.196 3.960 -0.000 0.000 0.225 366 G C 0.497 175.392 174.900 -0.008 0.000 1.521 366 G CA 0.100 45.197 45.100 -0.005 0.000 1.068 366 G HN 0.189 nan 8.290 nan 0.000 0.564 367 D N -1.134 119.261 120.400 -0.008 0.000 2.455 367 D HA 0.109 4.749 4.640 -0.000 0.000 0.228 367 D C 0.766 177.060 176.300 -0.010 0.000 1.070 367 D CA 0.178 54.172 54.000 -0.010 0.000 0.881 367 D CB 0.473 41.268 40.800 -0.008 0.000 1.087 367 D HN 0.121 nan 8.370 nan 0.000 0.498 368 L N 0.586 121.805 121.223 -0.007 0.000 2.400 368 L HA 0.657 4.997 4.340 -0.000 0.000 0.264 368 L C 0.297 177.156 176.870 -0.018 0.000 1.061 368 L CA -0.997 53.842 54.840 -0.001 0.000 0.799 368 L CB 0.707 42.778 42.059 0.020 0.000 1.240 368 L HN -0.225 nan 8.230 nan 0.000 0.461 369 A N -0.153 122.652 122.820 -0.024 0.000 2.330 369 A HA 0.710 5.030 4.320 -0.000 0.000 0.329 369 A C -0.753 176.806 177.584 -0.041 0.000 1.135 369 A CA -0.874 51.127 52.037 -0.060 0.000 0.817 369 A CB 0.717 19.652 19.000 -0.108 0.000 1.269 369 A HN 0.750 nan 8.150 nan 0.000 0.469 370 K N 0.354 120.718 120.400 -0.061 0.000 2.447 370 K HA 0.387 4.707 4.320 -0.000 0.000 0.281 370 K C -0.443 176.138 176.600 -0.033 0.000 1.031 370 K CA -0.098 56.167 56.287 -0.037 0.000 1.019 370 K CB 0.037 32.509 32.500 -0.047 0.000 0.918 370 K HN 0.308 nan 8.250 nan 0.000 0.476 371 V N 1.994 121.906 119.914 -0.004 0.000 2.994 371 V HA 0.152 4.272 4.120 -0.000 0.000 0.318 371 V C 0.994 177.088 176.094 0.000 0.000 1.085 371 V CA -0.975 61.322 62.300 -0.005 0.000 0.998 371 V CB 1.619 33.443 31.823 0.001 0.000 1.063 371 V HN 0.861 nan 8.190 nan 0.000 0.447 372 Q N 1.475 121.275 119.800 0.001 0.000 2.204 372 Q HA 0.116 4.456 4.340 -0.000 0.000 0.198 372 Q C 0.345 176.354 176.000 0.015 0.000 0.946 372 Q CA 0.776 56.584 55.803 0.008 0.000 0.859 372 Q CB 0.228 28.973 28.738 0.012 0.000 0.946 372 Q HN 0.841 nan 8.270 nan 0.000 0.474 373 R N -0.251 120.255 120.500 0.009 0.000 2.651 373 R HA 0.827 5.167 4.340 -0.000 0.000 0.278 373 R C -1.488 174.793 176.300 -0.031 0.000 1.010 373 R CA -0.619 55.491 56.100 0.016 0.000 0.896 373 R CB 1.803 32.132 30.300 0.047 0.000 1.211 373 R HN -0.010 nan 8.270 nan 0.000 0.456 374 A N 1.891 124.676 122.820 -0.060 0.000 2.498 374 A HA 0.738 5.058 4.320 -0.000 0.000 0.298 374 A C -0.981 176.444 177.584 -0.265 0.000 1.075 374 A CA -0.726 51.185 52.037 -0.210 0.000 0.714 374 A CB 2.158 21.035 19.000 -0.204 0.000 1.299 374 A HN 0.450 nan 8.150 nan 0.000 0.407 375 V N -0.682 118.967 119.914 -0.441 0.000 3.126 375 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 375 V C 0.374 176.229 176.094 -0.398 0.000 1.138 375 V CA -0.361 61.626 62.300 -0.521 0.000 1.034 375 V CB 1.633 33.050 31.823 -0.677 0.000 1.075 375 V HN 1.217 nan 8.190 nan 0.000 0.442 376 C N 1.236 120.355 119.300 -0.301 0.000 4.111 376 C HA 0.439 4.899 4.460 -0.000 0.000 0.443 376 C C 0.708 175.645 174.990 -0.088 0.000 1.586 376 C CA 0.160 59.111 59.018 -0.111 0.000 2.085 376 C CB -0.770 26.979 27.740 0.014 0.000 3.126 376 C HN 1.040 nan 8.230 nan 0.000 0.684 377 M N 1.506 121.032 119.600 -0.123 0.000 4.030 377 M HA -0.190 4.290 4.480 -0.000 0.000 0.157 377 M C -1.702 174.601 176.300 0.005 0.000 1.530 377 M CA 0.956 56.209 55.300 -0.079 0.000 1.092 377 M CB -0.229 32.231 32.600 -0.232 0.000 1.345 377 M HN 0.351 nan 8.290 nan 0.000 0.210 378 L N 6.452 127.728 121.223 0.088 0.000 2.297 378 L HA 0.490 4.830 4.340 -0.000 0.000 0.277 378 L C -0.054 176.937 176.870 0.201 0.000 1.040 378 L CA -0.622 54.315 54.840 0.162 0.000 0.867 378 L CB 1.067 43.267 42.059 0.235 0.000 1.244 378 L HN 0.801 nan 8.230 nan 0.000 0.433 379 S N 1.315 117.136 115.700 0.203 0.000 2.489 379 S HA 0.270 4.740 4.470 -0.000 0.000 0.291 379 S C -0.089 174.646 174.600 0.224 0.000 1.151 379 S CA -0.832 57.528 58.200 0.267 0.000 1.082 379 S CB 2.005 65.461 63.200 0.427 0.000 1.019 379 S HN 0.600 nan 8.310 nan 0.000 0.492 380 N N 1.949 120.787 118.700 0.230 0.000 3.234 380 N HA 0.121 4.861 4.740 -0.000 0.000 0.272 380 N C -0.294 175.299 175.510 0.137 0.000 1.254 380 N CA -0.072 53.104 53.050 0.210 0.000 1.087 380 N CB 0.345 38.980 38.487 0.247 0.000 1.356 380 N HN 0.652 nan 8.380 nan 0.000 0.511 381 T N -0.447 114.100 114.554 -0.012 0.000 2.874 381 T HA 0.080 4.430 4.350 -0.000 0.000 0.281 381 T C 1.633 176.327 174.700 -0.010 0.000 0.994 381 T CA -0.265 61.716 62.100 -0.199 0.000 1.015 381 T CB 1.140 69.671 68.868 -0.561 0.000 1.028 381 T HN 0.428 nan 8.240 nan 0.000 0.523 382 T N 0.256 114.798 114.554 -0.021 0.000 3.107 382 T HA 0.361 4.711 4.350 -0.000 0.000 0.249 382 T C 1.657 176.320 174.700 -0.061 0.000 1.096 382 T CA 0.290 62.441 62.100 0.084 0.000 1.012 382 T CB -0.085 68.853 68.868 0.117 0.000 0.977 382 T HN 0.579 nan 8.240 nan 0.000 0.527 383 A N 1.180 123.936 122.820 -0.106 0.000 2.095 383 A HA 0.439 4.759 4.320 -0.000 0.000 0.212 383 A C 1.973 179.459 177.584 -0.164 0.000 1.162 383 A CA -0.118 51.879 52.037 -0.067 0.000 0.753 383 A CB -0.513 18.468 19.000 -0.033 0.000 0.840 383 A HN 0.551 nan 8.150 nan 0.000 0.468 384 I N -0.122 120.309 120.570 -0.232 0.000 3.010 384 I HA -0.165 4.005 4.170 -0.000 0.000 0.271 384 I C 1.851 177.684 176.117 -0.472 0.000 1.293 384 I CA 1.002 62.112 61.300 -0.317 0.000 1.452 384 I CB -0.115 37.753 38.000 -0.219 0.000 1.082 384 I HN 0.330 nan 8.210 nan 0.000 0.484 385 A N -0.313 122.242 122.820 -0.442 0.000 2.278 385 A HA -0.039 4.281 4.320 -0.000 0.000 0.212 385 A C 1.850 179.367 177.584 -0.113 0.000 1.213 385 A CA 0.146 52.017 52.037 -0.277 0.000 0.840 385 A CB -0.237 18.521 19.000 -0.403 0.000 0.866 385 A HN 0.447 nan 8.150 nan 0.000 0.489 386 E N 0.261 120.373 120.200 -0.147 0.000 2.077 386 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 386 E C 1.946 178.486 176.600 -0.100 0.000 0.989 386 E CA 1.399 57.752 56.400 -0.079 0.000 0.800 386 E CB -0.133 29.521 29.700 -0.077 0.000 0.746 386 E HN 0.584 nan 8.360 nan 0.000 0.452 387 A N -0.993 121.665 122.820 -0.269 0.000 2.218 387 A HA -0.025 4.295 4.320 -0.000 0.000 0.209 387 A C 1.457 178.894 177.584 -0.245 0.000 1.168 387 A CA -0.004 51.818 52.037 -0.359 0.000 0.804 387 A CB -0.655 17.828 19.000 -0.860 0.000 0.834 387 A HN 0.436 nan 8.150 nan 0.000 0.482 388 W N -0.747 120.453 121.300 -0.167 0.000 2.584 388 W HA 0.075 4.735 4.660 -0.000 0.000 0.264 388 W C 2.316 178.805 176.519 -0.050 0.000 1.264 388 W CA 0.685 57.954 57.345 -0.128 0.000 1.306 388 W CB 0.356 29.684 29.460 -0.220 0.000 1.110 388 W HN 0.423 nan 8.180 nan 0.000 0.606 389 A N -0.173 122.773 122.820 0.209 0.000 1.973 389 A HA 0.057 4.377 4.320 -0.000 0.000 0.210 389 A C 1.758 179.450 177.584 0.179 0.000 1.200 389 A CA 0.191 52.325 52.037 0.163 0.000 0.707 389 A CB -0.367 18.698 19.000 0.109 0.000 0.862 389 A HN 0.112 nan 8.150 nan 0.000 0.461 390 R N -0.875 119.715 120.500 0.150 0.000 2.249 390 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 390 R C 1.658 178.096 176.300 0.229 0.000 1.121 390 R CA 1.004 57.201 56.100 0.162 0.000 0.997 390 R CB -0.261 30.116 30.300 0.130 0.000 0.867 390 R HN 0.442 nan 8.270 nan 0.000 0.465 391 L N 0.524 121.911 121.223 0.274 0.000 2.117 391 L HA -0.040 4.300 4.340 -0.000 0.000 0.200 391 L C 1.256 178.268 176.870 0.237 0.000 1.110 391 L CA 1.706 56.694 54.840 0.246 0.000 0.774 391 L CB -0.545 41.692 42.059 0.297 0.000 0.934 391 L HN -0.035 nan 8.230 nan 0.000 0.456 392 D N -0.717 119.804 120.400 0.202 0.000 3.048 392 D HA -0.354 4.286 4.640 -0.000 0.000 0.192 392 D C 2.093 178.526 176.300 0.221 0.000 1.125 392 D CA 2.113 56.194 54.000 0.134 0.000 0.878 392 D CB -0.526 40.324 40.800 0.082 0.000 0.924 392 D HN 0.502 nan 8.370 nan 0.000 0.496 393 H N 0.895 120.056 119.070 0.152 0.000 2.293 393 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 393 H C 2.082 177.519 175.328 0.182 0.000 1.082 393 H CA 2.001 58.138 56.048 0.148 0.000 1.308 393 H CB 0.139 29.967 29.762 0.110 0.000 1.375 393 H HN 0.074 nan 8.280 nan 0.000 0.495 394 K N 0.037 120.611 120.400 0.290 0.000 2.001 394 K HA -0.198 4.122 4.320 -0.000 0.000 0.214 394 K C 2.226 178.970 176.600 0.239 0.000 1.050 394 K CA 1.859 58.280 56.287 0.224 0.000 0.934 394 K CB -0.714 31.903 32.500 0.196 0.000 0.718 394 K HN 0.185 nan 8.250 nan 0.000 0.443 395 F N 2.184 122.230 119.950 0.160 0.000 2.063 395 F HA -0.393 4.134 4.527 -0.000 0.000 0.298 395 F C 1.709 177.617 175.800 0.179 0.000 1.105 395 F CA 1.857 59.993 58.000 0.226 0.000 1.215 395 F CB -0.184 38.886 39.000 0.117 0.000 0.972 395 F HN 0.094 nan 8.300 nan 0.000 0.483 396 D N 0.446 121.114 120.400 0.446 0.000 2.104 396 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 396 D C 2.078 178.435 176.300 0.095 0.000 0.994 396 D CA 1.833 55.991 54.000 0.263 0.000 0.830 396 D CB -0.497 40.342 40.800 0.064 0.000 0.959 396 D HN 0.497 nan 8.370 nan 0.000 0.452 397 L N -1.496 119.724 121.223 -0.005 0.000 2.554 397 L HA 0.141 4.481 4.340 -0.000 0.000 0.226 397 L C 1.731 178.623 176.870 0.038 0.000 1.137 397 L CA 0.499 55.316 54.840 -0.039 0.000 0.863 397 L CB 0.059 42.044 42.059 -0.124 0.000 0.985 397 L HN -0.047 nan 8.230 nan 0.000 0.451 398 M N -1.473 118.185 119.600 0.096 0.000 2.351 398 M HA -0.045 4.435 4.480 -0.000 0.000 0.250 398 M C 2.084 178.459 176.300 0.124 0.000 1.145 398 M CA 1.088 56.468 55.300 0.134 0.000 1.192 398 M CB -0.470 32.264 32.600 0.223 0.000 1.267 398 M HN 0.220 nan 8.290 nan 0.000 0.467 399 Y N 1.698 121.974 120.300 -0.040 0.000 2.219 399 Y HA -0.288 4.262 4.550 -0.000 0.000 0.283 399 Y C 2.220 178.055 175.900 -0.108 0.000 1.191 399 Y CA 1.657 59.636 58.100 -0.202 0.000 1.199 399 Y CB -0.483 37.700 38.460 -0.461 0.000 0.972 399 Y HN 0.299 nan 8.280 nan 0.000 0.527 400 A N -0.713 122.099 122.820 -0.013 0.000 2.131 400 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 400 A C 1.875 179.380 177.584 -0.133 0.000 1.158 400 A CA 1.883 53.885 52.037 -0.059 0.000 0.665 400 A CB -0.409 18.589 19.000 -0.003 0.000 0.795 400 A HN 0.437 nan 8.150 nan 0.000 0.460 401 K N -2.287 118.024 120.400 -0.149 0.000 2.506 401 K HA 0.239 4.559 4.320 -0.000 0.000 0.204 401 K C 0.476 176.957 176.600 -0.198 0.000 1.045 401 K CA -0.315 55.884 56.287 -0.146 0.000 1.074 401 K CB 0.630 33.074 32.500 -0.094 0.000 0.842 401 K HN 0.119 nan 8.250 nan 0.000 0.514 402 R N -1.107 119.199 120.500 -0.324 0.000 4.024 402 R HA -0.337 4.003 4.340 -0.000 0.000 0.372 402 R C 1.024 177.234 176.300 -0.151 0.000 1.192 402 R CA 1.151 57.041 56.100 -0.351 0.000 1.183 402 R CB -2.552 27.574 30.300 -0.292 0.000 1.672 402 R HN 0.446 nan 8.270 nan 0.000 0.571 403 A N -0.599 122.150 122.820 -0.118 0.000 3.014 403 A HA -0.350 3.970 4.320 -0.000 0.000 0.292 403 A C 1.514 178.938 177.584 -0.266 0.000 2.512 403 A CA 2.559 54.506 52.037 -0.151 0.000 0.986 403 A CB -1.624 17.396 19.000 0.034 0.000 0.692 403 A HN 0.340 nan 8.150 nan 0.000 0.385 404 F N -1.768 118.252 119.950 0.116 0.000 2.678 404 F HA 0.262 4.789 4.527 -0.000 0.000 0.305 404 F C 1.953 177.901 175.800 0.246 0.000 1.090 404 F CA 0.589 58.697 58.000 0.180 0.000 1.272 404 F CB 0.440 39.496 39.000 0.093 0.000 1.060 404 F HN 0.220 nan 8.300 nan 0.000 0.576 405 V N 1.933 122.014 119.914 0.278 0.000 2.277 405 V HA -0.399 3.721 4.120 -0.000 0.000 0.253 405 V C 2.876 179.072 176.094 0.171 0.000 1.067 405 V CA 2.826 65.152 62.300 0.044 0.000 1.047 405 V CB -0.571 31.086 31.823 -0.276 0.000 0.649 405 V HN 0.612 nan 8.190 nan 0.000 0.447 406 H N -3.053 116.077 119.070 0.100 0.000 2.460 406 H HA -0.270 4.286 4.556 -0.000 0.000 0.297 406 H C 2.053 177.429 175.328 0.079 0.000 1.103 406 H CA 1.956 58.007 56.048 0.004 0.000 1.292 406 H CB -0.862 28.802 29.762 -0.163 0.000 1.376 406 H HN 0.639 nan 8.280 nan 0.000 0.531 407 W N 0.697 121.862 121.300 -0.224 0.000 2.421 407 W HA -0.112 4.548 4.660 -0.000 0.000 0.270 407 W C 1.598 178.178 176.519 0.101 0.000 1.233 407 W CA 0.769 58.084 57.345 -0.051 0.000 1.226 407 W CB -0.154 29.260 29.460 -0.076 0.000 1.121 407 W HN 0.176 nan 8.180 nan 0.000 0.579 408 Y N -1.168 119.337 120.300 0.342 0.000 2.239 408 Y HA -0.110 4.440 4.550 -0.000 0.000 0.293 408 Y C 2.334 178.402 175.900 0.279 0.000 1.126 408 Y CA 0.755 59.085 58.100 0.383 0.000 1.128 408 Y CB -1.292 37.495 38.460 0.545 0.000 1.066 408 Y HN -0.355 nan 8.280 nan 0.000 0.516 409 V N 0.338 120.481 119.914 0.380 0.000 2.527 409 V HA -0.326 3.794 4.120 -0.000 0.000 0.255 409 V C 2.386 178.583 176.094 0.171 0.000 1.081 409 V CA 1.831 64.261 62.300 0.217 0.000 1.092 409 V CB -1.735 30.166 31.823 0.131 0.000 0.673 409 V HN 0.585 nan 8.190 nan 0.000 0.470 410 G N 0.023 108.938 108.800 0.191 0.000 2.552 410 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 410 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 410 G C 1.429 176.418 174.900 0.148 0.000 1.240 410 G CA 0.788 45.977 45.100 0.147 0.000 0.796 410 G HN 0.508 nan 8.290 nan 0.000 0.568 411 E N 0.343 120.654 120.200 0.186 0.000 2.204 411 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 411 E C 1.900 178.587 176.600 0.144 0.000 0.990 411 E CA 1.172 57.672 56.400 0.166 0.000 0.821 411 E CB 0.022 29.828 29.700 0.177 0.000 0.750 411 E HN 0.556 nan 8.360 nan 0.000 0.477 412 G N -0.221 108.662 108.800 0.138 0.000 4.106 412 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.220 412 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.220 412 G C 0.236 175.125 174.900 -0.019 0.000 0.853 412 G CA -0.151 44.973 45.100 0.039 0.000 0.920 412 G HN 0.024 nan 8.290 nan 0.000 0.715 413 M N 0.402 120.068 119.600 0.109 0.000 2.012 413 M HA 0.627 5.107 4.480 -0.000 0.000 0.248 413 M C 0.078 176.454 176.300 0.126 0.000 1.238 413 M CA -0.066 55.308 55.300 0.123 0.000 0.980 413 M CB 0.860 33.712 32.600 0.419 0.000 1.346 413 M HN 0.040 nan 8.290 nan 0.000 0.511 414 E N 0.227 120.527 120.200 0.167 0.000 2.145 414 E HA 0.099 4.449 4.350 -0.000 0.000 0.270 414 E C 0.175 176.904 176.600 0.214 0.000 0.906 414 E CA -0.146 56.340 56.400 0.144 0.000 0.761 414 E CB 1.085 30.843 29.700 0.096 0.000 1.116 414 E HN 0.503 nan 8.360 nan 0.000 0.408 415 E N 2.596 122.883 120.200 0.144 0.000 2.197 415 E HA -0.247 4.102 4.350 -0.000 0.000 0.205 415 E C 1.358 178.080 176.600 0.204 0.000 1.029 415 E CA 1.653 58.130 56.400 0.128 0.000 0.828 415 E CB 0.058 29.796 29.700 0.063 0.000 0.737 415 E HN 0.763 nan 8.360 nan 0.000 0.464 416 G N 0.162 109.056 108.800 0.157 0.000 2.623 416 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.214 416 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.214 416 G C 1.329 176.302 174.900 0.121 0.000 1.138 416 G CA 0.220 45.398 45.100 0.130 0.000 0.794 416 G HN 0.248 nan 8.290 nan 0.000 0.535 417 E N -0.685 119.613 120.200 0.164 0.000 2.274 417 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 417 E C 1.680 178.312 176.600 0.053 0.000 0.996 417 E CA 0.223 56.699 56.400 0.126 0.000 0.840 417 E CB -0.080 29.719 29.700 0.165 0.000 0.772 417 E HN 0.459 nan 8.360 nan 0.000 0.491 418 F N 0.261 120.158 119.950 -0.088 0.000 2.098 418 F HA -0.140 4.387 4.527 -0.000 0.000 0.294 418 F C 2.749 178.349 175.800 -0.333 0.000 1.107 418 F CA 1.058 58.909 58.000 -0.249 0.000 1.234 418 F CB -0.633 38.110 39.000 -0.428 0.000 1.002 418 F HN -0.059 nan 8.300 nan 0.000 0.472 419 S N -0.313 115.338 115.700 -0.081 0.000 2.380 419 S HA -0.312 4.158 4.470 -0.000 0.000 0.229 419 S C 2.100 176.611 174.600 -0.149 0.000 1.050 419 S CA 1.814 59.955 58.200 -0.099 0.000 1.100 419 S CB -0.503 62.713 63.200 0.026 0.000 0.984 419 S HN 0.395 nan 8.310 nan 0.000 0.434 420 E N 0.071 120.197 120.200 -0.123 0.000 2.333 420 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 420 E C 1.826 178.159 176.600 -0.445 0.000 1.007 420 E CA 0.849 57.137 56.400 -0.186 0.000 0.845 420 E CB -0.093 29.570 29.700 -0.062 0.000 0.766 420 E HN 0.507 nan 8.360 nan 0.000 0.507 421 A N 0.511 123.054 122.820 -0.462 0.000 1.997 421 A HA -0.004 4.316 4.320 -0.000 0.000 0.212 421 A C 2.044 179.249 177.584 -0.632 0.000 1.178 421 A CA 0.474 52.105 52.037 -0.677 0.000 0.698 421 A CB -0.077 18.683 19.000 -0.400 0.000 0.842 421 A HN 0.005 nan 8.150 nan 0.000 0.458 422 R N 0.848 120.986 120.500 -0.602 0.000 2.075 422 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 422 R C 1.755 177.804 176.300 -0.419 0.000 1.126 422 R CA 1.722 57.438 56.100 -0.641 0.000 0.963 422 R CB -0.561 29.419 30.300 -0.532 0.000 0.858 422 R HN 0.522 nan 8.270 nan 0.000 0.435 423 E N 0.583 120.578 120.200 -0.342 0.000 2.136 423 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 423 E C 1.506 177.938 176.600 -0.281 0.000 1.019 423 E CA 1.726 57.970 56.400 -0.260 0.000 0.819 423 E CB -0.320 29.242 29.700 -0.229 0.000 0.739 423 E HN 0.403 nan 8.360 nan 0.000 0.458 424 D N -0.348 119.819 120.400 -0.389 0.000 2.123 424 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 424 D C 1.945 178.061 176.300 -0.307 0.000 0.976 424 D CA 0.691 54.487 54.000 -0.340 0.000 0.831 424 D CB 0.038 40.584 40.800 -0.423 0.000 0.974 424 D HN 0.010 nan 8.370 nan 0.000 0.469 425 M N 0.528 119.908 119.600 -0.367 0.000 2.086 425 M HA -0.084 4.396 4.480 -0.000 0.000 0.261 425 M C 2.384 178.531 176.300 -0.254 0.000 1.067 425 M CA 1.115 56.196 55.300 -0.365 0.000 1.116 425 M CB -1.378 30.989 32.600 -0.389 0.000 1.348 425 M HN 0.018 nan 8.290 nan 0.000 0.407 426 A N 0.536 123.224 122.820 -0.220 0.000 1.884 426 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 426 A C 2.436 179.945 177.584 -0.125 0.000 1.197 426 A CA 2.924 54.875 52.037 -0.144 0.000 0.637 426 A CB -1.163 17.760 19.000 -0.129 0.000 0.827 426 A HN 0.531 nan 8.150 nan 0.000 0.450 427 A N -1.041 121.692 122.820 -0.145 0.000 1.969 427 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 427 A C 2.186 179.694 177.584 -0.127 0.000 1.169 427 A CA 1.631 53.594 52.037 -0.123 0.000 0.635 427 A CB -0.547 18.378 19.000 -0.124 0.000 0.810 427 A HN 0.768 nan 8.150 nan 0.000 0.445 428 L N -0.227 120.896 121.223 -0.166 0.000 1.988 428 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 428 L C 2.173 179.012 176.870 -0.052 0.000 1.071 428 L CA 2.224 56.966 54.840 -0.164 0.000 0.744 428 L CB -0.625 41.260 42.059 -0.290 0.000 0.893 428 L HN 0.446 nan 8.230 nan 0.000 0.433 429 E N -0.207 119.957 120.200 -0.061 0.000 2.279 429 E HA -0.352 3.998 4.350 -0.000 0.000 0.205 429 E C 2.039 178.666 176.600 0.044 0.000 1.028 429 E CA 1.810 58.224 56.400 0.024 0.000 0.830 429 E CB -0.129 29.561 29.700 -0.018 0.000 0.736 429 E HN 0.501 nan 8.360 nan 0.000 0.478 430 K N 0.405 120.801 120.400 -0.008 0.000 2.044 430 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 430 K C 1.615 178.202 176.600 -0.022 0.000 1.045 430 K CA 1.142 57.418 56.287 -0.018 0.000 0.951 430 K CB 0.204 32.676 32.500 -0.046 0.000 0.738 430 K HN 0.006 nan 8.250 nan 0.000 0.443 431 D N 0.117 120.478 120.400 -0.065 0.000 2.123 431 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 431 D C 1.866 178.111 176.300 -0.092 0.000 0.992 431 D CA 1.349 55.272 54.000 -0.129 0.000 0.833 431 D CB -0.410 40.258 40.800 -0.220 0.000 0.954 431 D HN 0.316 nan 8.370 nan 0.000 0.455 432 Y N 1.309 121.582 120.300 -0.044 0.000 2.333 432 Y HA -0.118 4.432 4.550 -0.000 0.000 0.290 432 Y C 2.534 178.431 175.900 -0.005 0.000 1.144 432 Y CA 0.842 58.941 58.100 -0.001 0.000 1.228 432 Y CB 0.244 38.722 38.460 0.030 0.000 0.985 432 Y HN -0.034 nan 8.280 nan 0.000 0.542 433 E N -0.035 120.248 120.200 0.138 0.000 2.170 433 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 433 E C 1.278 177.899 176.600 0.036 0.000 0.981 433 E CA 0.538 56.977 56.400 0.065 0.000 0.830 433 E CB 0.036 29.756 29.700 0.033 0.000 0.775 433 E HN 0.555 nan 8.360 nan 0.000 0.470 434 E N 0.513 120.722 120.200 0.015 0.000 2.485 434 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 434 E C 0.978 177.588 176.600 0.017 0.000 1.098 434 E CA -0.055 56.343 56.400 -0.003 0.000 0.878 434 E CB 0.508 30.183 29.700 -0.042 0.000 0.939 434 E HN 0.022 nan 8.360 nan 0.000 0.503 435 V N -0.204 119.738 119.914 0.046 0.000 3.578 435 V HA 0.118 4.238 4.120 -0.000 0.000 0.290 435 V C 0.997 177.132 176.094 0.069 0.000 1.376 435 V CA 0.220 62.585 62.300 0.108 0.000 1.083 435 V CB 0.865 32.768 31.823 0.133 0.000 0.911 435 V HN 0.137 nan 8.190 nan 0.000 0.433 436 G N 0.158 108.979 108.800 0.036 0.000 2.380 436 G HA2 0.535 4.495 3.960 -0.000 0.000 0.262 436 G HA3 0.535 4.495 3.960 -0.000 0.000 0.262 436 G C 0.354 175.260 174.900 0.010 0.000 1.243 436 G CA 0.606 45.708 45.100 0.002 0.000 0.865 436 G HN 0.780 nan 8.290 nan 0.000 0.513 437 V N 0.915 120.820 119.914 -0.015 0.000 0.697 437 V HA 0.137 4.257 4.120 -0.000 0.000 0.092 437 V C 0.724 176.845 176.094 0.046 0.000 0.775 437 V CA 2.708 65.009 62.300 0.003 0.000 3.093 437 V CB -1.155 30.671 31.823 0.005 0.000 0.195 437 V HN 2.407 nan 8.190 nan 0.000 0.062 438 D N 0.000 120.427 120.400 0.045 0.000 6.856 438 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 438 D CA 0.000 54.035 54.000 0.058 0.000 0.868 438 D CB 0.000 40.856 40.800 0.094 0.000 0.688 438 D HN 0.000 nan 8.370 nan 0.000 0.683