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 1vep_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVNGKGMNPD YKAYLMAPLK KIPEVTNWET FENDLRWAKQ NGFYAIMVDF DATA SEQUENCE WWGDMEKNGD QQFDFSYAQR FAQSVKNAGM KMIPIISTHQ cGGNVGDDcN DATA SEQUENCE VPIPSWVWNQ KSDDSLYFKS ETGTVNKETL NPLASDVIRK EYGELYTAFA DATA SEQUENCE AAMKPYKDVI AKIELSGGPA GELRYPSYTT SDGTGYPSRG KFQAYTEFAK DATA SEQUENCE SKFRLWVLNK YGSLNEVNKA WGTKLISELA ILPPSDGEQF LMNGYLSMYG DATA SEQUENCE KDYLEWYQGI LENHTKLIGE LAHNAFDTTF QVPIGAKIAG VHWQYNNPTI DATA SEQUENCE PHGAEKPAGY NDYSHLLDAF KSAKLDVNFT CLEMTDKGSY PEYSMPKTLV DATA SEQUENCE QNIATLANEK GIVLNGENAL SIGNEEEYKR VAEMAFNYNF AGFTLLRYQD DATA SEQUENCE VMYNNSLMGK FKDLLGVTPV MQTIVVKNVP TTIGDTVYIT GNRAELGSWD DATA SEQUENCE TKQYPIQLYY DSHSNDWRGN VVLPAERNIE FKAFIKSKDG TVKSWQTIQQ DATA SEQUENCE SWNPVPLKTT SHTSSW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 1 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 2 V N 1.625 121.512 119.914 -0.046 0.000 2.763 2 V HA 0.157 4.280 4.120 0.006 0.000 0.306 2 V C 0.953 177.050 176.094 0.004 0.000 1.059 2 V CA 1.409 63.693 62.300 -0.026 0.000 1.138 2 V CB 0.116 31.808 31.823 -0.218 0.000 0.940 2 V HN 1.041 nan 8.190 nan 0.000 0.489 3 N N 2.670 121.391 118.700 0.034 0.000 2.780 3 N HA -0.203 4.540 4.740 0.006 0.000 0.248 3 N C 0.971 176.532 175.510 0.085 0.000 1.102 3 N CA 0.287 53.369 53.050 0.053 0.000 0.697 3 N CB -1.146 37.360 38.487 0.032 0.000 1.028 3 N HN 1.364 nan 8.380 nan 0.000 0.554 4 G N -0.624 108.254 108.800 0.130 0.000 2.186 4 G HA2 -0.407 3.556 3.960 0.006 0.000 0.266 4 G HA3 -0.407 3.556 3.960 0.006 0.000 0.266 4 G C 0.243 175.198 174.900 0.092 0.000 0.982 4 G CA 1.399 46.598 45.100 0.165 0.000 0.670 4 G HN 0.539 nan 8.290 nan 0.000 0.533 5 K N -0.101 120.340 120.400 0.068 0.000 2.127 5 K HA 0.592 4.916 4.320 0.006 0.000 0.240 5 K C 1.161 177.778 176.600 0.028 0.000 1.024 5 K CA -0.245 56.070 56.287 0.047 0.000 0.918 5 K CB 0.829 33.348 32.500 0.032 0.000 1.108 5 K HN 0.209 nan 8.250 nan 0.000 0.485 6 G N 0.154 108.961 108.800 0.012 0.000 2.828 6 G HA2 0.402 4.365 3.960 0.006 0.000 0.244 6 G HA3 0.402 4.365 3.960 0.006 0.000 0.244 6 G C -0.173 174.715 174.900 -0.019 0.000 1.365 6 G CA -0.919 44.171 45.100 -0.017 0.000 1.041 6 G HN 0.658 nan 8.290 nan 0.000 0.560 7 M N -0.340 119.232 119.600 -0.046 0.000 2.157 7 M HA 0.329 4.812 4.480 0.006 0.000 0.304 7 M C 0.038 176.354 176.300 0.026 0.000 1.171 7 M CA -0.561 54.735 55.300 -0.006 0.000 1.157 7 M CB 0.451 32.992 32.600 -0.097 0.000 1.403 7 M HN 0.359 nan 8.290 nan 0.000 0.473 8 N N 2.461 121.217 118.700 0.094 0.000 2.452 8 N HA 0.165 4.908 4.740 0.006 0.000 0.266 8 N C -1.835 173.733 175.510 0.097 0.000 1.175 8 N CA -1.568 51.545 53.050 0.104 0.000 0.945 8 N CB 0.809 39.394 38.487 0.163 0.000 1.063 8 N HN 0.490 nan 8.380 nan 0.000 0.472 9 P HA -0.069 nan 4.420 nan 0.000 0.225 9 P C -0.178 177.143 177.300 0.036 0.000 1.148 9 P CA 1.035 64.151 63.100 0.026 0.000 0.779 9 P CB 0.500 32.204 31.700 0.006 0.000 0.780 10 D N -1.897 118.538 120.400 0.059 0.000 2.349 10 D HA -0.003 4.640 4.640 0.006 0.000 0.214 10 D C 0.607 176.927 176.300 0.034 0.000 1.063 10 D CA -0.431 53.585 54.000 0.027 0.000 0.847 10 D CB -0.553 40.262 40.800 0.025 0.000 0.933 10 D HN 0.194 nan 8.370 nan 0.000 0.513 11 Y N 2.630 122.930 120.300 -0.000 0.000 2.904 11 Y HA -0.084 4.469 4.550 0.005 0.000 0.336 11 Y C 0.026 175.882 175.900 -0.073 0.000 1.263 11 Y CA 0.418 58.530 58.100 0.019 0.000 1.547 11 Y CB 0.282 38.809 38.460 0.112 0.000 1.272 11 Y HN -0.299 nan 8.280 nan 0.000 0.596 12 K N 4.363 124.113 120.400 -1.084 0.000 2.523 12 K HA 0.737 5.061 4.320 0.006 0.000 0.257 12 K C -1.553 174.255 176.600 -1.319 0.000 0.932 12 K CA -0.947 54.752 56.287 -0.981 0.000 0.812 12 K CB 1.934 34.053 32.500 -0.635 0.000 1.326 12 K HN 0.651 nan 8.250 nan 0.000 0.433 13 A N 2.222 124.571 122.820 -0.785 0.000 2.317 13 A HA 0.724 5.047 4.320 0.006 0.000 0.327 13 A C -1.448 176.065 177.584 -0.119 0.000 1.178 13 A CA -0.393 51.411 52.037 -0.387 0.000 0.817 13 A CB 0.284 19.308 19.000 0.040 0.000 1.189 13 A HN 0.548 nan 8.150 nan 0.000 0.489 14 Y N 0.373 120.870 120.300 0.328 0.000 2.562 14 Y HA 0.640 5.193 4.550 0.005 0.000 0.343 14 Y C -0.154 175.829 175.900 0.139 0.000 1.025 14 Y CA -1.373 56.875 58.100 0.247 0.000 1.082 14 Y CB 1.660 40.165 38.460 0.075 0.000 1.264 14 Y HN 0.563 nan 8.280 nan 0.000 0.478 15 L N 3.199 124.420 121.223 -0.003 0.000 2.333 15 L HA 0.453 4.796 4.340 0.006 0.000 0.280 15 L C -0.940 175.844 176.870 -0.143 0.000 1.004 15 L CA -1.022 53.578 54.840 -0.400 0.000 0.820 15 L CB 1.531 42.999 42.059 -0.985 0.000 1.247 15 L HN 0.702 nan 8.230 nan 0.000 0.416 16 M N 4.357 123.893 119.600 -0.107 0.000 2.188 16 M HA 0.349 4.832 4.480 0.006 0.000 0.354 16 M C 0.210 176.532 176.300 0.036 0.000 1.342 16 M CA 0.130 55.405 55.300 -0.041 0.000 1.117 16 M CB 1.064 33.639 32.600 -0.042 0.000 1.670 16 M HN 0.608 nan 8.290 nan 0.000 0.466 17 A N 6.783 129.630 122.820 0.045 0.000 2.327 17 A HA 0.658 4.981 4.320 0.006 0.000 0.255 17 A C -2.452 175.134 177.584 0.002 0.000 1.099 17 A CA -1.129 50.952 52.037 0.073 0.000 0.801 17 A CB -0.821 18.230 19.000 0.085 0.000 1.062 17 A HN 0.678 nan 8.150 nan 0.000 0.496 18 P HA 0.213 nan 4.420 nan 0.000 0.273 18 P C 0.631 177.939 177.300 0.013 0.000 1.250 18 P CA -0.392 62.676 63.100 -0.054 0.000 0.793 18 P CB 0.434 32.043 31.700 -0.152 0.000 1.011 19 L N -0.681 120.571 121.223 0.048 0.000 2.109 19 L HA -0.033 4.311 4.340 0.006 0.000 0.207 19 L C 1.087 178.008 176.870 0.085 0.000 1.086 19 L CA 1.364 56.273 54.840 0.115 0.000 0.760 19 L CB -0.431 41.675 42.059 0.078 0.000 0.910 19 L HN 0.339 nan 8.230 nan 0.000 0.437 20 K N 0.934 121.336 120.400 0.004 0.000 2.202 20 K HA 0.167 4.490 4.320 0.006 0.000 0.264 20 K C -0.115 176.460 176.600 -0.041 0.000 1.010 20 K CA -0.370 55.894 56.287 -0.040 0.000 0.940 20 K CB 0.733 33.196 32.500 -0.062 0.000 0.983 20 K HN -0.013 nan 8.250 nan 0.000 0.475 21 K N 1.842 122.185 120.400 -0.094 0.000 2.414 21 K HA -0.002 4.321 4.320 0.006 0.000 0.272 21 K C 1.389 177.926 176.600 -0.104 0.000 0.993 21 K CA -0.467 55.747 56.287 -0.123 0.000 0.964 21 K CB 0.337 32.562 32.500 -0.458 0.000 0.925 21 K HN 0.393 nan 8.250 nan 0.000 0.487 22 I N 3.010 123.541 120.570 -0.065 0.000 2.145 22 I HA -0.201 3.972 4.170 0.006 0.000 0.244 22 I C -0.830 174.997 176.117 -0.484 0.000 1.075 22 I CA 1.498 62.540 61.300 -0.430 0.000 1.332 22 I CB -2.065 35.339 38.000 -0.994 0.000 1.033 22 I HN 0.544 nan 8.210 nan 0.000 0.410 23 P HA -0.134 nan 4.420 nan 0.000 0.226 23 P C 1.093 178.275 177.300 -0.196 0.000 1.146 23 P CA 1.207 64.099 63.100 -0.346 0.000 0.773 23 P CB -0.088 31.520 31.700 -0.153 0.000 0.772 24 E N -1.609 118.491 120.200 -0.167 0.000 2.479 24 E HA 0.052 4.405 4.350 0.006 0.000 0.193 24 E C 1.086 177.630 176.600 -0.095 0.000 1.049 24 E CA 0.090 56.423 56.400 -0.113 0.000 0.870 24 E CB 0.233 29.872 29.700 -0.103 0.000 0.944 24 E HN 0.140 nan 8.360 nan 0.000 0.492 25 V N -0.761 119.081 119.914 -0.120 0.000 2.996 25 V HA 0.107 4.230 4.120 0.006 0.000 0.235 25 V C 0.854 176.922 176.094 -0.043 0.000 1.205 25 V CA 0.856 63.118 62.300 -0.064 0.000 1.225 25 V CB 1.503 33.283 31.823 -0.072 0.000 0.995 25 V HN 0.121 nan 8.190 nan 0.000 0.484 26 T N -0.258 114.233 114.554 -0.105 0.000 2.630 26 T HA 0.313 4.667 4.350 0.006 0.000 0.300 26 T C -1.770 172.826 174.700 -0.174 0.000 1.261 26 T CA -0.374 61.685 62.100 -0.067 0.000 1.060 26 T CB 1.294 70.190 68.868 0.046 0.000 1.670 26 T HN 0.450 nan 8.240 nan 0.000 0.473 27 N N -0.241 118.394 118.700 -0.109 0.000 2.483 27 N HA 0.206 4.949 4.740 0.006 0.000 0.285 27 N C 0.457 175.901 175.510 -0.109 0.000 1.210 27 N CA -0.729 52.226 53.050 -0.159 0.000 0.931 27 N CB 0.840 39.318 38.487 -0.016 0.000 1.220 27 N HN 0.837 nan 8.380 nan 0.000 0.542 28 W N 0.124 121.474 121.300 0.084 0.000 2.363 28 W HA -0.064 4.599 4.660 0.005 0.000 0.296 28 W C 2.347 178.966 176.519 0.166 0.000 1.212 28 W CA 0.680 58.098 57.345 0.122 0.000 1.260 28 W CB -0.017 29.483 29.460 0.066 0.000 1.131 28 W HN 0.715 nan 8.180 nan 0.000 0.530 29 E N -0.003 120.382 120.200 0.309 0.000 2.051 29 E HA -0.208 4.145 4.350 0.006 0.000 0.192 29 E C 1.880 178.587 176.600 0.179 0.000 0.991 29 E CA 2.127 58.651 56.400 0.206 0.000 0.799 29 E CB -0.239 29.544 29.700 0.138 0.000 0.748 29 E HN 0.098 nan 8.360 nan 0.000 0.449 30 T N 0.749 115.403 114.554 0.166 0.000 2.788 30 T HA -0.161 4.192 4.350 0.006 0.000 0.268 30 T C 1.390 176.222 174.700 0.219 0.000 1.044 30 T CA 1.201 63.393 62.100 0.154 0.000 1.139 30 T CB -0.451 68.497 68.868 0.134 0.000 0.867 30 T HN 0.243 nan 8.240 nan 0.000 0.454 31 F N 2.308 122.325 119.950 0.111 0.000 2.095 31 F HA -0.110 4.421 4.527 0.005 0.000 0.298 31 F C 2.202 178.087 175.800 0.142 0.000 1.104 31 F CA 1.415 59.498 58.000 0.138 0.000 1.232 31 F CB -0.404 38.654 39.000 0.097 0.000 0.987 31 F HN 0.196 nan 8.300 nan 0.000 0.475 32 E N -0.220 120.034 120.200 0.091 0.000 2.110 32 E HA -0.218 4.135 4.350 0.006 0.000 0.193 32 E C 1.826 178.392 176.600 -0.057 0.000 0.988 32 E CA 1.143 57.505 56.400 -0.063 0.000 0.804 32 E CB -0.314 29.426 29.700 0.067 0.000 0.745 32 E HN 0.443 nan 8.360 nan 0.000 0.458 33 N N 1.026 119.739 118.700 0.022 0.000 2.270 33 N HA -0.112 4.631 4.740 0.006 0.000 0.181 33 N C 1.242 176.785 175.510 0.056 0.000 1.016 33 N CA 0.891 53.964 53.050 0.038 0.000 0.870 33 N CB -0.124 38.389 38.487 0.044 0.000 0.979 33 N HN 0.133 nan 8.380 nan 0.000 0.431 34 D N 0.779 121.204 120.400 0.042 0.000 2.144 34 D HA -0.029 4.614 4.640 0.006 0.000 0.200 34 D C 2.131 178.424 176.300 -0.012 0.000 0.978 34 D CA 0.393 54.434 54.000 0.068 0.000 0.833 34 D CB -0.131 40.731 40.800 0.103 0.000 0.961 34 D HN 0.218 nan 8.370 nan 0.000 0.470 35 L N 0.255 121.374 121.223 -0.174 0.000 2.056 35 L HA -0.096 4.247 4.340 0.006 0.000 0.207 35 L C 2.554 179.391 176.870 -0.054 0.000 1.078 35 L CA 0.990 55.709 54.840 -0.203 0.000 0.749 35 L CB -0.264 41.576 42.059 -0.366 0.000 0.901 35 L HN -0.045 nan 8.230 nan 0.000 0.433 36 R N -0.750 119.750 120.500 -0.001 0.000 2.120 36 R HA -0.219 4.124 4.340 0.006 0.000 0.234 36 R C 2.157 178.558 176.300 0.169 0.000 1.123 36 R CA 1.698 57.837 56.100 0.065 0.000 0.975 36 R CB -0.333 30.007 30.300 0.067 0.000 0.866 36 R HN 0.582 nan 8.270 nan 0.000 0.446 37 W N 0.899 122.178 121.300 -0.034 0.000 2.409 37 W HA -0.126 4.537 4.660 0.006 0.000 0.299 37 W C 1.865 178.399 176.519 0.024 0.000 1.203 37 W CA 1.009 58.348 57.345 -0.009 0.000 1.298 37 W CB -0.064 29.382 29.460 -0.024 0.000 1.127 37 W HN 0.106 nan 8.180 nan 0.000 0.528 38 A N 1.068 123.858 122.820 -0.050 0.000 1.902 38 A HA -0.271 4.052 4.320 0.006 0.000 0.217 38 A C 1.992 179.618 177.584 0.069 0.000 1.181 38 A CA 2.066 54.067 52.037 -0.060 0.000 0.623 38 A CB -1.025 17.901 19.000 -0.124 0.000 0.818 38 A HN 0.381 nan 8.150 nan 0.000 0.443 39 K N -0.626 119.799 120.400 0.042 0.000 2.147 39 K HA -0.190 4.134 4.320 0.006 0.000 0.205 39 K C 2.166 178.767 176.600 0.002 0.000 1.049 39 K CA 1.608 57.927 56.287 0.053 0.000 0.936 39 K CB -0.154 32.366 32.500 0.032 0.000 0.722 39 K HN 0.621 nan 8.250 nan 0.000 0.446 40 Q N 0.109 119.885 119.800 -0.041 0.000 2.369 40 Q HA -0.072 4.272 4.340 0.006 0.000 0.206 40 Q C 0.260 176.147 176.000 -0.188 0.000 0.963 40 Q CA 1.077 56.839 55.803 -0.068 0.000 0.894 40 Q CB 0.222 28.972 28.738 0.020 0.000 0.965 40 Q HN 0.344 nan 8.270 nan 0.000 0.475 41 N N -1.353 117.178 118.700 -0.282 0.000 2.251 41 N HA 0.169 4.912 4.740 0.006 0.000 0.217 41 N C 0.108 175.482 175.510 -0.227 0.000 1.124 41 N CA 0.589 53.455 53.050 -0.306 0.000 0.843 41 N CB 1.377 39.595 38.487 -0.448 0.000 1.024 41 N HN 0.297 nan 8.380 nan 0.000 0.501 42 G N -0.414 108.295 108.800 -0.153 0.000 2.195 42 G HA2 -0.252 3.712 3.960 0.006 0.000 0.224 42 G HA3 -0.252 3.712 3.960 0.006 0.000 0.224 42 G C -0.188 174.649 174.900 -0.106 0.000 0.990 42 G CA -0.624 44.393 45.100 -0.139 0.000 0.639 42 G HN 0.195 nan 8.290 nan 0.000 0.514 43 F N 0.565 120.556 119.950 0.068 0.000 2.467 43 F HA 0.529 5.059 4.527 0.005 0.000 0.362 43 F C 1.364 177.237 175.800 0.122 0.000 1.090 43 F CA -0.346 57.703 58.000 0.082 0.000 1.202 43 F CB 0.701 39.693 39.000 -0.013 0.000 1.113 43 F HN 0.110 nan 8.300 nan 0.000 0.541 44 Y N 2.773 123.211 120.300 0.229 0.000 2.365 44 Y HA 0.451 5.004 4.550 0.006 0.000 0.293 44 Y C 0.699 176.734 175.900 0.225 0.000 1.119 44 Y CA 0.706 58.916 58.100 0.185 0.000 1.203 44 Y CB 0.137 38.694 38.460 0.163 0.000 1.026 44 Y HN 0.508 nan 8.280 nan 0.000 0.549 45 A N -0.309 122.706 122.820 0.324 0.000 2.599 45 A HA 0.513 4.837 4.320 0.006 0.000 0.290 45 A C -1.972 175.690 177.584 0.129 0.000 1.101 45 A CA -0.640 51.463 52.037 0.110 0.000 0.674 45 A CB 0.386 19.404 19.000 0.029 0.000 1.277 45 A HN 0.163 nan 8.150 nan 0.000 0.419 46 I N 1.041 121.641 120.570 0.049 0.000 2.378 46 I HA 0.578 4.751 4.170 0.006 0.000 0.291 46 I C -0.292 175.836 176.117 0.018 0.000 0.992 46 I CA -0.784 60.552 61.300 0.059 0.000 1.154 46 I CB 1.030 39.124 38.000 0.157 0.000 1.315 46 I HN 0.823 nan 8.210 nan 0.000 0.448 47 M N 8.634 128.207 119.600 -0.045 0.000 2.188 47 M HA 0.512 4.995 4.480 0.006 0.000 0.357 47 M C -1.735 174.447 176.300 -0.195 0.000 1.204 47 M CA -0.261 54.947 55.300 -0.153 0.000 1.095 47 M CB 1.336 33.844 32.600 -0.154 0.000 1.604 47 M HN 0.526 nan 8.290 nan 0.000 0.464 48 V N 5.275 124.955 119.914 -0.391 0.000 2.888 48 V HA 0.424 4.547 4.120 0.006 0.000 0.309 48 V C -1.282 174.290 176.094 -0.869 0.000 1.114 48 V CA -0.769 61.169 62.300 -0.604 0.000 0.940 48 V CB 2.534 33.822 31.823 -0.891 0.000 1.021 48 V HN 0.885 nan 8.190 nan 0.000 0.426 49 D N 5.016 124.952 120.400 -0.774 0.000 2.308 49 D HA 0.302 4.945 4.640 0.006 0.000 0.251 49 D C -1.211 174.443 176.300 -1.076 0.000 1.127 49 D CA 0.386 53.794 54.000 -0.986 0.000 0.876 49 D CB 1.270 41.308 40.800 -1.270 0.000 1.176 49 D HN 0.316 nan 8.370 nan 0.000 0.446 50 F N 1.790 121.328 119.950 -0.687 0.000 2.430 50 F HA 0.245 4.775 4.527 0.006 0.000 0.362 50 F C -0.293 175.267 175.800 -0.401 0.000 1.103 50 F CA -1.266 56.512 58.000 -0.370 0.000 1.045 50 F CB 0.405 39.313 39.000 -0.152 0.000 1.276 50 F HN 0.228 nan 8.300 nan 0.000 0.444 51 W N 3.271 124.671 121.300 0.167 0.000 2.216 51 W HA 0.055 4.718 4.660 0.006 0.000 0.326 51 W C 1.094 177.739 176.519 0.210 0.000 1.319 51 W CA -0.445 56.956 57.345 0.094 0.000 1.213 51 W CB 0.426 29.896 29.460 0.016 0.000 1.171 51 W HN 0.650 nan 8.180 nan 0.000 0.557 52 W N 2.645 124.060 121.300 0.192 0.000 2.363 52 W HA -0.107 4.556 4.660 0.006 0.000 0.296 52 W C 1.918 178.525 176.519 0.146 0.000 1.212 52 W CA 1.987 59.411 57.345 0.132 0.000 1.260 52 W CB -1.028 28.459 29.460 0.044 0.000 1.131 52 W HN 0.491 nan 8.180 nan 0.000 0.530 53 G N -0.051 108.898 108.800 0.249 0.000 2.462 53 G HA2 -0.279 3.684 3.960 0.006 0.000 0.220 53 G HA3 -0.279 3.684 3.960 0.006 0.000 0.220 53 G C 1.238 176.200 174.900 0.103 0.000 1.121 53 G CA 1.380 46.506 45.100 0.044 0.000 0.758 53 G HN 0.239 nan 8.290 nan 0.000 0.559 54 D N 0.082 120.610 120.400 0.214 0.000 2.201 54 D HA 0.056 4.699 4.640 0.006 0.000 0.209 54 D C 2.667 179.068 176.300 0.170 0.000 0.961 54 D CA 0.451 54.556 54.000 0.176 0.000 0.861 54 D CB -0.148 40.786 40.800 0.223 0.000 0.997 54 D HN 0.305 nan 8.370 nan 0.000 0.486 55 M N -0.044 119.698 119.600 0.236 0.000 2.394 55 M HA -0.019 4.464 4.480 0.006 0.000 0.264 55 M C 0.938 177.376 176.300 0.231 0.000 1.073 55 M CA 0.969 56.353 55.300 0.140 0.000 1.111 55 M CB 0.271 32.976 32.600 0.175 0.000 1.401 55 M HN -0.142 nan 8.290 nan 0.000 0.448 56 E N 0.443 120.853 120.200 0.351 0.000 4.120 56 E HA 0.062 4.415 4.350 0.006 0.000 0.202 56 E C 0.832 177.604 176.600 0.287 0.000 1.067 56 E CA -0.087 56.524 56.400 0.351 0.000 1.424 56 E CB 0.526 30.649 29.700 0.705 0.000 1.164 56 E HN 0.187 nan 8.360 nan 0.000 0.439 57 K N 0.486 120.985 120.400 0.165 0.000 1.985 57 K HA -0.128 4.195 4.320 0.006 0.000 0.210 57 K C 1.406 178.112 176.600 0.176 0.000 1.047 57 K CA 1.656 58.024 56.287 0.135 0.000 0.932 57 K CB 0.114 32.654 32.500 0.067 0.000 0.716 57 K HN 0.188 nan 8.250 nan 0.000 0.439 58 N N 0.030 118.766 118.700 0.061 0.000 2.069 58 N HA -0.082 4.661 4.740 0.006 0.000 0.191 58 N C 0.982 176.406 175.510 -0.143 0.000 1.031 58 N CA 1.574 54.614 53.050 -0.016 0.000 0.852 58 N CB -0.042 38.407 38.487 -0.064 0.000 1.018 58 N HN 0.398 nan 8.380 nan 0.000 0.423 59 G N -0.593 107.977 108.800 -0.384 0.000 2.495 59 G HA2 0.153 4.116 3.960 0.006 0.000 0.294 59 G HA3 0.153 4.116 3.960 0.006 0.000 0.294 59 G C -1.963 172.116 174.900 -1.369 0.000 1.397 59 G CA -0.683 43.791 45.100 -1.043 0.000 0.790 59 G HN 0.033 nan 8.290 nan 0.000 0.486 60 D N 0.275 119.603 120.400 -1.787 0.000 2.458 60 D HA 0.341 4.984 4.640 0.006 0.000 0.243 60 D C 0.879 176.757 176.300 -0.703 0.000 1.146 60 D CA 0.963 54.172 54.000 -1.318 0.000 0.877 60 D CB 0.532 40.802 40.800 -0.882 0.000 1.176 60 D HN 0.420 nan 8.370 nan 0.000 0.461 61 Q N 1.242 120.638 119.800 -0.672 0.000 2.416 61 Q HA -0.251 4.092 4.340 0.006 0.000 0.235 61 Q C -0.663 174.874 176.000 -0.772 0.000 0.773 61 Q CA 0.996 56.352 55.803 -0.746 0.000 1.286 61 Q CB -1.854 26.711 28.738 -0.287 0.000 1.556 61 Q HN 0.779 nan 8.270 nan 0.000 0.650 62 Q N 0.290 119.656 119.800 -0.723 0.000 2.655 62 Q HA 0.411 4.754 4.340 0.006 0.000 0.228 62 Q C -0.498 175.292 176.000 -0.349 0.000 1.186 62 Q CA -0.232 55.327 55.803 -0.408 0.000 1.004 62 Q CB 0.269 28.828 28.738 -0.298 0.000 1.242 62 Q HN 0.029 nan 8.270 nan 0.000 0.558 63 F N 0.800 120.726 119.950 -0.041 0.000 2.370 63 F HA 0.306 4.837 4.527 0.006 0.000 0.324 63 F C 0.612 176.262 175.800 -0.250 0.000 1.116 63 F CA -0.865 57.025 58.000 -0.183 0.000 1.123 63 F CB 0.881 39.777 39.000 -0.173 0.000 1.238 63 F HN 0.223 nan 8.300 nan 0.000 0.536 64 D N 1.271 121.531 120.400 -0.234 0.000 2.375 64 D HA 0.237 4.880 4.640 0.006 0.000 0.241 64 D C -0.839 175.280 176.300 -0.302 0.000 1.361 64 D CA -0.298 53.607 54.000 -0.159 0.000 0.995 64 D CB 0.189 40.974 40.800 -0.026 0.000 1.312 64 D HN 0.242 nan 8.370 nan 0.000 0.576 65 F N 1.342 121.356 119.950 0.108 0.000 2.639 65 F HA 0.091 4.621 4.527 0.006 0.000 0.302 65 F C 2.407 178.188 175.800 -0.031 0.000 1.097 65 F CA -0.067 57.938 58.000 0.008 0.000 1.294 65 F CB 0.156 39.105 39.000 -0.085 0.000 1.027 65 F HN 0.298 nan 8.300 nan 0.000 0.550 66 S N -0.199 115.587 115.700 0.144 0.000 2.365 66 S HA -0.348 4.126 4.470 0.006 0.000 0.225 66 S C 2.072 176.730 174.600 0.096 0.000 1.039 66 S CA 1.527 59.790 58.200 0.106 0.000 1.033 66 S CB -1.187 62.080 63.200 0.111 0.000 0.887 66 S HN 0.485 nan 8.310 nan 0.000 0.447 67 Y N 2.981 123.318 120.300 0.062 0.000 2.145 67 Y HA 0.027 4.581 4.550 0.005 0.000 0.286 67 Y C 2.716 178.645 175.900 0.048 0.000 1.145 67 Y CA 0.946 59.114 58.100 0.115 0.000 1.148 67 Y CB -1.158 37.407 38.460 0.175 0.000 0.981 67 Y HN 0.330 nan 8.280 nan 0.000 0.507 68 A N 0.284 122.971 122.820 -0.222 0.000 1.908 68 A HA -0.285 4.038 4.320 0.006 0.000 0.218 68 A C 2.121 179.398 177.584 -0.512 0.000 1.181 68 A CA 2.163 53.775 52.037 -0.709 0.000 0.627 68 A CB -0.788 17.705 19.000 -0.844 0.000 0.818 68 A HN 0.702 nan 8.150 nan 0.000 0.445 69 Q N -1.471 118.123 119.800 -0.344 0.000 2.046 69 Q HA -0.182 4.162 4.340 0.006 0.000 0.200 69 Q C 2.388 178.115 176.000 -0.455 0.000 0.975 69 Q CA 1.480 57.053 55.803 -0.383 0.000 0.836 69 Q CB -0.217 28.464 28.738 -0.095 0.000 0.896 69 Q HN 0.518 nan 8.270 nan 0.000 0.428 70 R N 0.749 121.037 120.500 -0.353 0.000 2.105 70 R HA -0.156 4.187 4.340 0.006 0.000 0.239 70 R C 1.767 177.628 176.300 -0.731 0.000 1.135 70 R CA 1.326 57.126 56.100 -0.501 0.000 0.967 70 R CB -0.775 29.271 30.300 -0.424 0.000 0.861 70 R HN 0.269 nan 8.270 nan 0.000 0.442 71 F N 0.381 119.883 119.950 -0.747 0.000 2.102 71 F HA -0.074 4.456 4.527 0.006 0.000 0.298 71 F C 2.019 177.626 175.800 -0.322 0.000 1.105 71 F CA 1.822 59.509 58.000 -0.521 0.000 1.239 71 F CB -0.684 38.128 39.000 -0.314 0.000 0.991 71 F HN 0.124 nan 8.300 nan 0.000 0.474 72 A N -0.456 122.278 122.820 -0.144 0.000 2.019 72 A HA -0.237 4.086 4.320 0.006 0.000 0.219 72 A C 2.043 179.392 177.584 -0.391 0.000 1.164 72 A CA 1.664 53.523 52.037 -0.296 0.000 0.644 72 A CB -0.878 17.687 19.000 -0.725 0.000 0.805 72 A HN 0.540 nan 8.150 nan 0.000 0.449 73 Q N 0.207 119.720 119.800 -0.478 0.000 2.050 73 Q HA -0.101 4.242 4.340 0.006 0.000 0.202 73 Q C 2.202 178.099 176.000 -0.170 0.000 0.980 73 Q CA 2.333 58.006 55.803 -0.216 0.000 0.840 73 Q CB -0.550 28.056 28.738 -0.219 0.000 0.898 73 Q HN 0.506 nan 8.270 nan 0.000 0.424 74 S N -1.001 114.540 115.700 -0.266 0.000 2.402 74 S HA -0.074 4.400 4.470 0.006 0.000 0.229 74 S C 1.829 176.397 174.600 -0.053 0.000 1.021 74 S CA 1.004 59.144 58.200 -0.099 0.000 0.974 74 S CB -0.202 63.041 63.200 0.072 0.000 0.800 74 S HN 0.274 nan 8.310 nan 0.000 0.484 75 V N 1.866 121.723 119.914 -0.095 0.000 2.407 75 V HA -0.172 3.951 4.120 0.006 0.000 0.248 75 V C 2.373 178.439 176.094 -0.048 0.000 1.055 75 V CA 1.670 63.923 62.300 -0.079 0.000 1.049 75 V CB -0.478 31.331 31.823 -0.022 0.000 0.662 75 V HN 0.427 nan 8.190 nan 0.000 0.455 76 K N 0.262 120.650 120.400 -0.021 0.000 2.025 76 K HA -0.188 4.135 4.320 0.006 0.000 0.207 76 K C 2.039 178.639 176.600 -0.001 0.000 1.049 76 K CA 1.611 57.907 56.287 0.016 0.000 0.933 76 K CB -0.182 32.368 32.500 0.082 0.000 0.714 76 K HN 0.423 nan 8.250 nan 0.000 0.438 77 N N 0.709 119.404 118.700 -0.009 0.000 2.272 77 N HA -0.157 4.586 4.740 0.006 0.000 0.185 77 N C 1.283 176.787 175.510 -0.011 0.000 1.014 77 N CA 1.322 54.369 53.050 -0.005 0.000 0.870 77 N CB -0.186 38.300 38.487 -0.002 0.000 0.975 77 N HN 0.271 nan 8.380 nan 0.000 0.433 78 A N -0.203 122.598 122.820 -0.031 0.000 2.275 78 A HA 0.421 4.744 4.320 0.006 0.000 0.212 78 A C 1.414 178.976 177.584 -0.037 0.000 1.201 78 A CA 0.568 52.579 52.037 -0.043 0.000 0.843 78 A CB -0.365 18.575 19.000 -0.100 0.000 0.873 78 A HN 0.269 nan 8.150 nan 0.000 0.492 79 G N -1.045 107.737 108.800 -0.029 0.000 2.225 79 G HA2 -0.247 3.716 3.960 0.006 0.000 0.267 79 G HA3 -0.247 3.716 3.960 0.006 0.000 0.267 79 G C 0.168 175.037 174.900 -0.052 0.000 1.024 79 G CA 0.869 45.952 45.100 -0.027 0.000 0.784 79 G HN 0.303 nan 8.290 nan 0.000 0.507 80 M N -1.290 118.267 119.600 -0.071 0.000 2.792 80 M HA 0.606 5.089 4.480 0.006 0.000 0.294 80 M C 0.481 176.705 176.300 -0.126 0.000 1.215 80 M CA -0.445 54.791 55.300 -0.107 0.000 0.883 80 M CB 1.398 33.937 32.600 -0.101 0.000 1.620 80 M HN -0.029 nan 8.290 nan 0.000 0.511 81 K N 1.345 121.632 120.400 -0.189 0.000 2.295 81 K HA 0.758 5.082 4.320 0.006 0.000 0.239 81 K C -0.758 175.789 176.600 -0.088 0.000 0.991 81 K CA -0.524 55.654 56.287 -0.183 0.000 0.845 81 K CB 2.341 34.602 32.500 -0.399 0.000 1.197 81 K HN 0.813 nan 8.250 nan 0.000 0.441 82 M N -0.555 119.016 119.600 -0.048 0.000 2.593 82 M HA 0.596 5.079 4.480 0.006 0.000 0.290 82 M C -1.200 175.043 176.300 -0.096 0.000 1.244 82 M CA -0.831 54.465 55.300 -0.007 0.000 0.857 82 M CB 1.948 34.629 32.600 0.135 0.000 1.738 82 M HN 0.377 nan 8.290 nan 0.000 0.461 83 I N 3.308 123.784 120.570 -0.156 0.000 2.466 83 I HA 0.416 4.589 4.170 0.006 0.000 0.279 83 I C -2.407 173.546 176.117 -0.274 0.000 1.033 83 I CA -1.785 59.368 61.300 -0.246 0.000 1.123 83 I CB 1.991 39.784 38.000 -0.346 0.000 1.237 83 I HN 0.474 nan 8.210 nan 0.000 0.460 84 P HA 0.305 nan 4.420 nan 0.000 0.279 84 P C -0.652 176.409 177.300 -0.399 0.000 1.239 84 P CA -0.101 62.807 63.100 -0.320 0.000 0.789 84 P CB 1.554 33.266 31.700 0.021 0.000 0.933 85 I N 3.986 124.269 120.570 -0.477 0.000 2.330 85 I HA 0.311 4.484 4.170 0.006 0.000 0.289 85 I C 0.778 176.630 176.117 -0.441 0.000 1.001 85 I CA -0.895 60.159 61.300 -0.409 0.000 1.193 85 I CB 1.187 38.964 38.000 -0.371 0.000 1.345 85 I HN 0.140 nan 8.210 nan 0.000 0.461 86 I N 5.779 126.097 120.570 -0.419 0.000 2.293 86 I HA 0.049 4.222 4.170 0.006 0.000 0.299 86 I C 0.301 176.256 176.117 -0.271 0.000 1.153 86 I CA 0.225 61.281 61.300 -0.406 0.000 1.302 86 I CB 0.020 37.747 38.000 -0.455 0.000 1.460 86 I HN 0.540 nan 8.210 nan 0.000 0.552 87 S N 3.619 119.124 115.700 -0.325 0.000 2.701 87 S HA 0.051 4.525 4.470 0.006 0.000 0.317 87 S C 1.259 175.822 174.600 -0.061 0.000 1.149 87 S CA -0.519 57.512 58.200 -0.283 0.000 1.052 87 S CB -0.150 62.483 63.200 -0.946 0.000 1.257 87 S HN 0.720 nan 8.310 nan 0.000 0.532 88 T N -0.025 114.560 114.554 0.052 0.000 3.366 88 T HA 0.084 4.438 4.350 0.006 0.000 0.249 88 T C 0.470 175.415 174.700 0.407 0.000 1.028 88 T CA -0.399 61.782 62.100 0.136 0.000 0.938 88 T CB -0.541 68.073 68.868 -0.423 0.000 1.046 88 T HN 0.747 nan 8.240 nan 0.000 0.587 89 H N -1.042 118.229 119.070 0.335 0.000 2.812 89 H HA 0.542 5.102 4.556 0.006 0.000 0.355 89 H C -0.719 174.840 175.328 0.385 0.000 1.207 89 H CA -1.143 55.108 56.048 0.339 0.000 1.217 89 H CB 1.150 31.076 29.762 0.272 0.000 1.874 89 H HN 0.235 nan 8.280 nan 0.000 0.581 90 Q N 0.399 120.383 119.800 0.306 0.000 2.299 90 Q HA 0.333 4.677 4.340 0.006 0.000 0.246 90 Q C -1.070 174.917 176.000 -0.022 0.000 0.935 90 Q CA -0.631 55.229 55.803 0.095 0.000 0.887 90 Q CB 1.077 29.873 28.738 0.096 0.000 1.223 90 Q HN 0.577 nan 8.270 nan 0.000 0.439 91 c N 3.558 121.903 118.600 -0.425 0.000 2.281 91 c HA 0.874 5.448 4.570 0.006 0.000 0.325 91 c C -0.050 173.840 174.090 -0.334 0.000 1.282 91 c CA 0.982 56.925 56.329 -0.642 0.000 1.640 91 c CB -0.716 40.846 42.510 -1.581 0.000 2.288 91 c HN 0.975 nan 8.230 nan 0.000 0.507 92 G N 3.896 112.600 108.800 -0.160 0.000 3.055 92 G HA2 0.472 4.435 3.960 0.006 0.000 0.685 92 G HA3 0.472 4.435 3.960 0.006 0.000 0.685 92 G C 0.401 175.271 174.900 -0.051 0.000 1.212 92 G CA 0.249 45.283 45.100 -0.109 0.000 0.822 92 G HN 2.309 nan 8.290 nan 0.000 0.610 93 G N 1.239 110.021 108.800 -0.030 0.000 2.339 93 G HA2 -0.222 3.741 3.960 0.006 0.000 0.209 93 G HA3 -0.222 3.741 3.960 0.006 0.000 0.209 93 G C 0.450 175.353 174.900 0.005 0.000 1.015 93 G CA 0.583 45.674 45.100 -0.014 0.000 0.635 93 G HN 1.184 nan 8.290 nan 0.000 0.499 94 N N -0.099 118.613 118.700 0.020 0.000 2.381 94 N HA 0.429 5.172 4.740 0.006 0.000 0.254 94 N C 0.173 175.706 175.510 0.038 0.000 1.264 94 N CA 0.019 53.094 53.050 0.041 0.000 0.942 94 N CB 2.019 40.547 38.487 0.067 0.000 1.190 94 N HN 0.218 nan 8.380 nan 0.000 0.495 95 V N 1.412 121.357 119.914 0.052 0.000 2.493 95 V HA 0.185 4.309 4.120 0.006 0.000 0.292 95 V C 1.071 177.180 176.094 0.024 0.000 1.016 95 V CA 1.344 63.661 62.300 0.028 0.000 1.097 95 V CB -0.411 31.422 31.823 0.016 0.000 0.947 95 V HN 0.933 nan 8.190 nan 0.000 0.479 96 G N 4.544 113.350 108.800 0.011 0.000 2.143 96 G HA2 -0.210 3.753 3.960 0.006 0.000 0.248 96 G HA3 -0.210 3.753 3.960 0.006 0.000 0.248 96 G C -0.177 174.735 174.900 0.019 0.000 0.991 96 G CA 0.269 45.377 45.100 0.013 0.000 0.689 96 G HN 0.818 nan 8.290 nan 0.000 0.522 97 D N 0.385 120.793 120.400 0.014 0.000 2.295 97 D HA 0.478 5.121 4.640 0.006 0.000 0.248 97 D C 0.046 176.332 176.300 -0.022 0.000 1.154 97 D CA -0.054 53.947 54.000 0.002 0.000 0.857 97 D CB 1.272 42.069 40.800 -0.005 0.000 1.117 97 D HN 0.177 nan 8.370 nan 0.000 0.468 98 D N 2.279 122.663 120.400 -0.027 0.000 2.863 98 D HA 0.246 4.890 4.640 0.006 0.000 0.323 98 D C -1.099 175.157 176.300 -0.073 0.000 1.286 98 D CA -0.456 53.521 54.000 -0.038 0.000 0.921 98 D CB -0.405 40.385 40.800 -0.016 0.000 1.024 98 D HN 0.411 nan 8.370 nan 0.000 0.505 99 c N -0.350 118.181 118.600 -0.114 0.000 3.249 99 c HA 0.639 5.213 4.570 0.006 0.000 0.350 99 c C -1.087 172.879 174.090 -0.206 0.000 1.431 99 c CA -1.207 55.011 56.329 -0.185 0.000 1.209 99 c CB 1.192 43.532 42.510 -0.283 0.000 1.546 99 c HN 0.410 nan 8.230 nan 0.000 0.450 100 N N -0.167 118.381 118.700 -0.255 0.000 2.839 100 N HA 0.488 5.231 4.740 0.006 0.000 0.230 100 N C -1.696 173.653 175.510 -0.269 0.000 1.388 100 N CA -0.086 52.830 53.050 -0.222 0.000 0.747 100 N CB 1.374 39.774 38.487 -0.145 0.000 1.411 100 N HN 0.687 nan 8.380 nan 0.000 0.556 101 V N 3.653 123.341 119.914 -0.377 0.000 2.383 101 V HA 0.409 4.532 4.120 0.006 0.000 0.264 101 V C -2.096 173.850 176.094 -0.245 0.000 1.001 101 V CA -1.115 60.967 62.300 -0.364 0.000 0.828 101 V CB 0.804 32.240 31.823 -0.644 0.000 1.069 101 V HN 0.474 nan 8.190 nan 0.000 0.451 102 P HA 0.353 nan 4.420 nan 0.000 0.274 102 P C 0.255 177.518 177.300 -0.061 0.000 1.246 102 P CA -0.282 62.788 63.100 -0.050 0.000 0.795 102 P CB 1.562 33.251 31.700 -0.018 0.000 1.006 103 I N -2.413 118.129 120.570 -0.047 0.000 2.882 103 I HA 0.286 4.460 4.170 0.006 0.000 0.286 103 I C -2.303 173.518 176.117 -0.493 0.000 1.139 103 I CA -2.625 58.508 61.300 -0.279 0.000 1.379 103 I CB -1.061 36.745 38.000 -0.325 0.000 1.410 103 I HN 0.100 nan 8.210 nan 0.000 0.594 104 P HA -0.080 nan 4.420 nan 0.000 0.259 104 P C 0.689 177.479 177.300 -0.850 0.000 1.163 104 P CA 0.476 63.047 63.100 -0.882 0.000 0.760 104 P CB 0.571 31.439 31.700 -1.387 0.000 0.762 105 S N 4.238 119.723 115.700 -0.358 0.000 2.399 105 S HA -0.164 4.310 4.470 0.006 0.000 0.231 105 S C 1.683 176.233 174.600 -0.083 0.000 1.022 105 S CA 0.647 58.810 58.200 -0.062 0.000 0.983 105 S CB -1.112 62.126 63.200 0.063 0.000 0.803 105 S HN 0.674 nan 8.310 nan 0.000 0.480 106 W N 1.181 122.432 121.300 -0.082 0.000 2.425 106 W HA 0.079 4.742 4.660 0.006 0.000 0.277 106 W C 1.837 178.288 176.519 -0.113 0.000 1.231 106 W CA 0.473 57.778 57.345 -0.068 0.000 1.248 106 W CB -1.229 28.180 29.460 -0.085 0.000 1.117 106 W HN 0.265 nan 8.180 nan 0.000 0.568 107 V N 1.636 120.963 119.914 -0.979 0.000 2.469 107 V HA -0.286 3.837 4.120 0.006 0.000 0.251 107 V C 1.973 177.797 176.094 -0.449 0.000 1.064 107 V CA 2.187 63.965 62.300 -0.870 0.000 1.066 107 V CB -0.692 30.306 31.823 -1.376 0.000 0.667 107 V HN 0.277 nan 8.190 nan 0.000 0.461 108 W N -0.179 121.024 121.300 -0.161 0.000 2.465 108 W HA -0.043 4.620 4.660 0.005 0.000 0.268 108 W C 2.072 178.599 176.519 0.012 0.000 1.242 108 W CA 0.604 57.919 57.345 -0.049 0.000 1.248 108 W CB -0.385 29.045 29.460 -0.050 0.000 1.118 108 W HN 0.279 nan 8.180 nan 0.000 0.587 109 N N 0.255 119.085 118.700 0.217 0.000 2.461 109 N HA -0.067 4.676 4.740 0.006 0.000 0.188 109 N C 1.231 176.822 175.510 0.135 0.000 1.134 109 N CA 0.655 53.809 53.050 0.173 0.000 0.878 109 N CB -0.272 38.313 38.487 0.164 0.000 0.972 109 N HN 0.448 nan 8.380 nan 0.000 0.456 110 Q N -0.041 119.832 119.800 0.120 0.000 2.488 110 Q HA 0.054 4.398 4.340 0.006 0.000 0.211 110 Q C -0.158 175.878 176.000 0.059 0.000 0.967 110 Q CA 0.881 56.739 55.803 0.093 0.000 0.926 110 Q CB 0.375 29.165 28.738 0.086 0.000 0.992 110 Q HN 0.118 nan 8.270 nan 0.000 0.506 111 K N -1.182 119.258 120.400 0.066 0.000 2.469 111 K HA 0.311 4.635 4.320 0.006 0.000 0.254 111 K C -0.084 176.551 176.600 0.058 0.000 0.939 111 K CA -0.357 55.949 56.287 0.032 0.000 0.812 111 K CB 2.080 34.564 32.500 -0.026 0.000 1.301 111 K HN -0.255 nan 8.250 nan 0.000 0.433 112 S N 0.174 115.898 115.700 0.038 0.000 2.497 112 S HA -0.035 4.439 4.470 0.006 0.000 0.218 112 S C 0.416 175.045 174.600 0.049 0.000 1.023 112 S CA 0.204 58.436 58.200 0.053 0.000 0.913 112 S CB 0.065 63.293 63.200 0.047 0.000 0.800 112 S HN 0.734 nan 8.310 nan 0.000 0.505 113 D N 2.125 122.532 120.400 0.012 0.000 2.403 113 D HA 0.157 4.800 4.640 0.006 0.000 0.278 113 D C -0.191 176.078 176.300 -0.051 0.000 1.230 113 D CA -0.372 53.626 54.000 -0.003 0.000 1.062 113 D CB 0.054 40.841 40.800 -0.022 0.000 1.119 113 D HN 0.084 nan 8.370 nan 0.000 0.557 114 D N -2.232 118.087 120.400 -0.134 0.000 2.755 114 D HA 0.072 4.715 4.640 0.006 0.000 0.257 114 D C 0.690 176.645 176.300 -0.574 0.000 1.291 114 D CA -0.355 53.384 54.000 -0.436 0.000 0.836 114 D CB -0.341 40.284 40.800 -0.291 0.000 1.059 114 D HN 0.237 nan 8.370 nan 0.000 0.486 115 S N -0.604 114.784 115.700 -0.520 0.000 2.461 115 S HA -0.055 4.419 4.470 0.006 0.000 0.228 115 S C 1.577 175.876 174.600 -0.502 0.000 1.005 115 S CA 0.025 57.759 58.200 -0.776 0.000 0.942 115 S CB -0.169 62.128 63.200 -1.506 0.000 0.776 115 S HN 0.159 nan 8.310 nan 0.000 0.514 116 L N 0.775 121.808 121.223 -0.316 0.000 2.341 116 L HA 0.306 4.650 4.340 0.006 0.000 0.214 116 L C 0.848 177.800 176.870 0.138 0.000 1.115 116 L CA 0.518 55.340 54.840 -0.031 0.000 0.820 116 L CB -0.932 41.278 42.059 0.252 0.000 0.944 116 L HN 0.639 nan 8.230 nan 0.000 0.452 117 Y N -4.085 116.252 120.300 0.063 0.000 2.772 117 Y HA 0.698 5.252 4.550 0.006 0.000 0.324 117 Y C -0.385 175.409 175.900 -0.177 0.000 1.169 117 Y CA -2.393 55.720 58.100 0.020 0.000 1.198 117 Y CB 0.171 38.653 38.460 0.038 0.000 1.402 117 Y HN -0.230 nan 8.280 nan 0.000 0.577 118 F N 0.151 120.365 119.950 0.438 0.000 2.541 118 F HA 0.682 5.212 4.527 0.005 0.000 0.331 118 F C -0.162 175.857 175.800 0.365 0.000 1.057 118 F CA -1.053 57.145 58.000 0.329 0.000 0.975 118 F CB 2.065 41.227 39.000 0.270 0.000 1.246 118 F HN 0.394 nan 8.300 nan 0.000 0.484 119 K N 0.825 121.533 120.400 0.513 0.000 2.553 119 K HA 0.429 4.752 4.320 0.006 0.000 0.250 119 K C -0.829 176.012 176.600 0.403 0.000 0.953 119 K CA -0.486 56.038 56.287 0.395 0.000 0.800 119 K CB 1.657 34.377 32.500 0.368 0.000 1.243 119 K HN 0.806 nan 8.250 nan 0.000 0.435 120 S N 2.000 117.855 115.700 0.259 0.000 2.661 120 S HA 0.160 4.633 4.470 0.006 0.000 0.265 120 S C 0.966 175.486 174.600 -0.134 0.000 1.225 120 S CA -0.291 58.015 58.200 0.176 0.000 0.986 120 S CB 1.090 64.338 63.200 0.081 0.000 1.008 120 S HN 0.725 nan 8.310 nan 0.000 0.565 121 E N 0.465 120.420 120.200 -0.408 0.000 2.147 121 E HA -0.164 4.189 4.350 0.006 0.000 0.199 121 E C 1.449 177.763 176.600 -0.477 0.000 1.005 121 E CA 1.822 57.686 56.400 -0.892 0.000 0.810 121 E CB -0.513 28.945 29.700 -0.403 0.000 0.736 121 E HN 0.908 nan 8.360 nan 0.000 0.460 122 T N -3.425 110.999 114.554 -0.217 0.000 3.186 122 T HA 0.412 4.766 4.350 0.006 0.000 0.257 122 T C 1.237 175.901 174.700 -0.059 0.000 1.029 122 T CA 0.185 62.215 62.100 -0.116 0.000 0.916 122 T CB 0.856 69.684 68.868 -0.066 0.000 1.041 122 T HN 0.297 nan 8.240 nan 0.000 0.562 123 G N 1.181 109.957 108.800 -0.041 0.000 2.195 123 G HA2 -0.263 3.700 3.960 0.006 0.000 0.246 123 G HA3 -0.263 3.700 3.960 0.006 0.000 0.246 123 G C 0.229 175.158 174.900 0.049 0.000 0.984 123 G CA -0.049 45.067 45.100 0.026 0.000 0.633 123 G HN 0.685 nan 8.290 nan 0.000 0.525 124 T N 1.584 116.160 114.554 0.037 0.000 2.867 124 T HA 0.412 4.765 4.350 0.006 0.000 0.297 124 T C 0.661 175.409 174.700 0.080 0.000 0.989 124 T CA 0.231 62.354 62.100 0.039 0.000 1.159 124 T CB 2.027 70.913 68.868 0.029 0.000 0.928 124 T HN 0.442 nan 8.240 nan 0.000 0.538 125 V N 4.959 124.897 119.914 0.040 0.000 2.567 125 V HA 0.406 4.530 4.120 0.006 0.000 0.289 125 V C 0.434 176.546 176.094 0.030 0.000 1.049 125 V CA -0.810 61.516 62.300 0.044 0.000 0.969 125 V CB 1.523 33.264 31.823 -0.137 0.000 0.995 125 V HN 0.840 nan 8.190 nan 0.000 0.471 126 N N 3.287 122.071 118.700 0.141 0.000 2.249 126 N HA 0.430 5.173 4.740 0.006 0.000 0.296 126 N C -0.627 175.016 175.510 0.222 0.000 1.051 126 N CA -0.592 52.542 53.050 0.140 0.000 0.815 126 N CB 2.257 40.835 38.487 0.151 0.000 1.487 126 N HN 0.636 nan 8.380 nan 0.000 0.475 127 K N 2.142 122.607 120.400 0.108 0.000 2.706 127 K HA 0.194 4.517 4.320 0.006 0.000 0.203 127 K C 0.337 177.156 176.600 0.363 0.000 1.102 127 K CA -0.110 56.275 56.287 0.162 0.000 1.058 127 K CB 0.945 33.203 32.500 -0.403 0.000 0.779 127 K HN 0.556 nan 8.250 nan 0.000 0.483 128 E N 0.630 121.005 120.200 0.292 0.000 2.204 128 E HA -0.090 4.264 4.350 0.006 0.000 0.194 128 E C 0.617 177.439 176.600 0.369 0.000 0.989 128 E CA 0.928 57.486 56.400 0.263 0.000 0.824 128 E CB 0.344 30.140 29.700 0.159 0.000 0.756 128 E HN 0.049 nan 8.360 nan 0.000 0.477 129 T N -0.802 114.037 114.554 0.474 0.000 2.802 129 T HA 0.317 4.670 4.350 0.006 0.000 0.311 129 T C -1.633 173.396 174.700 0.548 0.000 1.405 129 T CA -0.904 61.485 62.100 0.482 0.000 1.016 129 T CB 0.968 70.084 68.868 0.412 0.000 1.352 129 T HN -0.175 nan 8.240 nan 0.000 0.498 130 L N 3.938 125.383 121.223 0.370 0.000 2.453 130 L HA 0.345 4.688 4.340 0.006 0.000 0.272 130 L C 0.986 177.899 176.870 0.072 0.000 1.182 130 L CA 0.110 55.063 54.840 0.187 0.000 0.858 130 L CB 0.151 42.277 42.059 0.110 0.000 1.120 130 L HN 0.618 nan 8.230 nan 0.000 0.474 131 N N 6.142 124.709 118.700 -0.222 0.000 2.452 131 N HA 0.037 4.781 4.740 0.006 0.000 0.266 131 N C -1.721 173.613 175.510 -0.294 0.000 1.209 131 N CA -1.138 51.552 53.050 -0.600 0.000 0.929 131 N CB 1.169 39.215 38.487 -0.734 0.000 1.063 131 N HN 0.362 nan 8.380 nan 0.000 0.472 132 P HA -0.127 nan 4.420 nan 0.000 0.231 132 P C 1.373 178.572 177.300 -0.168 0.000 1.158 132 P CA 0.288 63.145 63.100 -0.405 0.000 0.763 132 P CB 0.464 31.741 31.700 -0.704 0.000 0.805 133 L N 0.038 121.214 121.223 -0.078 0.000 2.156 133 L HA 0.012 4.355 4.340 0.006 0.000 0.208 133 L C 1.838 178.802 176.870 0.157 0.000 1.095 133 L CA 1.050 55.955 54.840 0.108 0.000 0.770 133 L CB -1.959 40.284 42.059 0.308 0.000 0.914 133 L HN -0.072 nan 8.230 nan 0.000 0.439 134 A N -0.404 122.416 122.820 -0.001 0.000 3.051 134 A HA 0.177 4.500 4.320 0.006 0.000 0.257 134 A C 1.685 179.235 177.584 -0.056 0.000 1.785 134 A CA 0.523 52.518 52.037 -0.070 0.000 1.420 134 A CB -0.671 18.221 19.000 -0.180 0.000 1.063 134 A HN 0.466 nan 8.150 nan 0.000 0.630 135 S N 0.730 116.431 115.700 0.002 0.000 2.419 135 S HA -0.201 4.273 4.470 0.006 0.000 0.233 135 S C 1.469 176.048 174.600 -0.035 0.000 1.016 135 S CA 1.145 59.334 58.200 -0.019 0.000 0.974 135 S CB -0.282 62.931 63.200 0.023 0.000 0.786 135 S HN 0.790 nan 8.310 nan 0.000 0.492 136 D N 1.858 122.252 120.400 -0.009 0.000 2.123 136 D HA -0.073 4.570 4.640 0.006 0.000 0.200 136 D C 1.974 178.258 176.300 -0.025 0.000 0.976 136 D CA 0.946 54.942 54.000 -0.007 0.000 0.831 136 D CB -0.716 40.094 40.800 0.017 0.000 0.974 136 D HN 0.420 nan 8.370 nan 0.000 0.469 137 V N 1.104 120.993 119.914 -0.042 0.000 2.379 137 V HA -0.139 3.984 4.120 0.006 0.000 0.245 137 V C 2.783 178.839 176.094 -0.063 0.000 1.044 137 V CA 0.872 63.154 62.300 -0.030 0.000 1.036 137 V CB -0.377 31.420 31.823 -0.042 0.000 0.664 137 V HN 0.149 nan 8.190 nan 0.000 0.453 138 I N -0.076 120.395 120.570 -0.164 0.000 2.226 138 I HA -0.277 3.896 4.170 0.006 0.000 0.245 138 I C 2.741 178.656 176.117 -0.336 0.000 1.100 138 I CA 1.802 62.861 61.300 -0.401 0.000 1.374 138 I CB -0.401 37.302 38.000 -0.495 0.000 1.057 138 I HN 0.248 nan 8.210 nan 0.000 0.413 139 R N 1.486 121.875 120.500 -0.184 0.000 2.083 139 R HA -0.246 4.097 4.340 0.006 0.000 0.237 139 R C 2.349 178.606 176.300 -0.072 0.000 1.137 139 R CA 1.917 57.943 56.100 -0.124 0.000 0.951 139 R CB -0.182 30.079 30.300 -0.065 0.000 0.851 139 R HN 0.246 nan 8.270 nan 0.000 0.434 140 K N 0.035 120.420 120.400 -0.024 0.000 1.984 140 K HA -0.157 4.166 4.320 0.006 0.000 0.209 140 K C 1.835 178.481 176.600 0.076 0.000 1.046 140 K CA 1.667 57.975 56.287 0.034 0.000 0.934 140 K CB 0.002 32.541 32.500 0.065 0.000 0.717 140 K HN 0.124 nan 8.250 nan 0.000 0.438 141 E N 0.133 120.404 120.200 0.119 0.000 2.028 141 E HA -0.180 4.174 4.350 0.006 0.000 0.191 141 E C 2.176 178.804 176.600 0.046 0.000 0.988 141 E CA 1.292 57.821 56.400 0.215 0.000 0.799 141 E CB -0.559 29.366 29.700 0.376 0.000 0.755 141 E HN 0.405 nan 8.360 nan 0.000 0.447 142 Y N 0.950 121.006 120.300 -0.407 0.000 2.224 142 Y HA -0.048 4.505 4.550 0.005 0.000 0.289 142 Y C 2.553 177.974 175.900 -0.800 0.000 1.146 142 Y CA 0.914 58.525 58.100 -0.815 0.000 1.182 142 Y CB -1.196 36.739 38.460 -0.876 0.000 0.983 142 Y HN 0.105 nan 8.280 nan 0.000 0.524 143 G N -0.228 108.424 108.800 -0.245 0.000 2.446 143 G HA2 -0.251 3.713 3.960 0.006 0.000 0.217 143 G HA3 -0.251 3.713 3.960 0.006 0.000 0.217 143 G C 1.538 176.412 174.900 -0.044 0.000 1.168 143 G CA 1.130 46.143 45.100 -0.144 0.000 0.771 143 G HN 0.437 nan 8.290 nan 0.000 0.551 144 E N -0.332 119.895 120.200 0.044 0.000 2.072 144 E HA -0.025 4.328 4.350 0.006 0.000 0.190 144 E C 2.386 179.090 176.600 0.174 0.000 0.982 144 E CA 0.521 57.025 56.400 0.174 0.000 0.803 144 E CB -0.159 29.727 29.700 0.309 0.000 0.755 144 E HN 0.327 nan 8.360 nan 0.000 0.453 145 L N 0.602 121.896 121.223 0.118 0.000 1.994 145 L HA -0.212 4.131 4.340 0.006 0.000 0.208 145 L C 2.119 179.068 176.870 0.132 0.000 1.071 145 L CA 1.752 56.627 54.840 0.059 0.000 0.745 145 L CB -0.625 41.336 42.059 -0.163 0.000 0.892 145 L HN 0.097 nan 8.230 nan 0.000 0.431 146 Y N 0.448 120.722 120.300 -0.044 0.000 2.114 146 Y HA -0.247 4.306 4.550 0.005 0.000 0.282 146 Y C 2.934 178.828 175.900 -0.010 0.000 1.165 146 Y CA 1.726 59.822 58.100 -0.008 0.000 1.148 146 Y CB -2.009 36.325 38.460 -0.210 0.000 0.972 146 Y HN 0.483 nan 8.280 nan 0.000 0.504 147 T N -2.259 112.351 114.554 0.092 0.000 2.821 147 T HA -0.026 4.327 4.350 0.006 0.000 0.267 147 T C 2.147 176.852 174.700 0.007 0.000 1.046 147 T CA 1.059 63.174 62.100 0.025 0.000 1.139 147 T CB -0.710 68.166 68.868 0.012 0.000 0.871 147 T HN 0.231 nan 8.240 nan 0.000 0.454 148 A N 0.784 123.570 122.820 -0.056 0.000 1.930 148 A HA 0.151 4.474 4.320 0.006 0.000 0.217 148 A C 2.017 179.331 177.584 -0.450 0.000 1.175 148 A CA 1.111 53.022 52.037 -0.211 0.000 0.627 148 A CB -1.101 17.522 19.000 -0.629 0.000 0.815 148 A HN 0.480 nan 8.150 nan 0.000 0.443 149 F N 1.003 120.653 119.950 -0.501 0.000 2.102 149 F HA -0.084 4.446 4.527 0.006 0.000 0.298 149 F C 2.556 178.184 175.800 -0.287 0.000 1.105 149 F CA 1.177 58.767 58.000 -0.684 0.000 1.239 149 F CB -0.412 38.482 39.000 -0.178 0.000 0.991 149 F HN 0.253 nan 8.300 nan 0.000 0.474 150 A N 0.281 123.245 122.820 0.240 0.000 1.908 150 A HA -0.137 4.186 4.320 0.006 0.000 0.218 150 A C 2.400 179.995 177.584 0.018 0.000 1.181 150 A CA 2.058 54.330 52.037 0.393 0.000 0.627 150 A CB -1.582 17.688 19.000 0.451 0.000 0.818 150 A HN 0.499 nan 8.150 nan 0.000 0.445 151 A N -0.342 122.416 122.820 -0.104 0.000 1.873 151 A HA 0.220 4.543 4.320 0.006 0.000 0.215 151 A C 2.492 179.955 177.584 -0.201 0.000 1.186 151 A CA 1.964 53.918 52.037 -0.138 0.000 0.616 151 A CB -1.007 17.937 19.000 -0.094 0.000 0.823 151 A HN 1.104 nan 8.150 nan 0.000 0.442 152 A N -1.405 121.192 122.820 -0.372 0.000 2.015 152 A HA -0.006 4.317 4.320 0.006 0.000 0.219 152 A C 1.862 179.248 177.584 -0.330 0.000 1.163 152 A CA 1.693 53.495 52.037 -0.391 0.000 0.646 152 A CB -0.305 18.245 19.000 -0.749 0.000 0.806 152 A HN 0.410 nan 8.150 nan 0.000 0.448 153 M N -1.062 118.304 119.600 -0.390 0.000 2.371 153 M HA 0.156 4.640 4.480 0.006 0.000 0.246 153 M C 1.491 177.856 176.300 0.109 0.000 1.103 153 M CA 0.332 55.532 55.300 -0.168 0.000 1.010 153 M CB -0.499 31.794 32.600 -0.511 0.000 1.457 153 M HN 0.518 nan 8.290 nan 0.000 0.486 154 K N 1.668 122.049 120.400 -0.033 0.000 2.113 154 K HA -0.159 4.165 4.320 0.006 0.000 0.208 154 K C -1.022 175.495 176.600 -0.138 0.000 1.047 154 K CA 1.581 57.778 56.287 -0.150 0.000 0.928 154 K CB -0.626 31.747 32.500 -0.212 0.000 0.716 154 K HN 0.131 nan 8.250 nan 0.000 0.446 155 P HA -0.120 nan 4.420 nan 0.000 0.225 155 P C -0.130 176.833 177.300 -0.561 0.000 1.148 155 P CA 1.104 63.946 63.100 -0.429 0.000 0.779 155 P CB 0.076 31.417 31.700 -0.597 0.000 0.780 156 Y N -0.787 119.508 120.300 -0.008 0.000 2.636 156 Y HA 0.159 4.712 4.550 0.005 0.000 0.260 156 Y C 1.884 177.842 175.900 0.097 0.000 1.177 156 Y CA -0.510 57.599 58.100 0.015 0.000 1.209 156 Y CB -0.540 37.904 38.460 -0.028 0.000 1.166 156 Y HN -0.018 nan 8.280 nan 0.000 0.531 157 K N 0.211 120.762 120.400 0.252 0.000 2.160 157 K HA -0.227 4.096 4.320 0.006 0.000 0.206 157 K C 1.009 177.738 176.600 0.215 0.000 1.047 157 K CA 2.162 58.670 56.287 0.369 0.000 0.930 157 K CB -0.328 32.268 32.500 0.159 0.000 0.720 157 K HN 0.320 nan 8.250 nan 0.000 0.450 158 D N 1.570 122.042 120.400 0.120 0.000 2.312 158 D HA -0.108 4.536 4.640 0.006 0.000 0.211 158 D C 1.778 178.122 176.300 0.073 0.000 0.964 158 D CA 1.258 55.306 54.000 0.081 0.000 0.877 158 D CB 0.048 40.874 40.800 0.043 0.000 0.924 158 D HN 0.380 nan 8.370 nan 0.000 0.515 159 V N -2.170 117.800 119.914 0.094 0.000 3.621 159 V HA 0.313 4.437 4.120 0.006 0.000 0.285 159 V C 0.966 177.072 176.094 0.021 0.000 1.346 159 V CA -0.494 61.838 62.300 0.053 0.000 1.104 159 V CB -0.491 31.381 31.823 0.080 0.000 0.913 159 V HN -0.065 nan 8.190 nan 0.000 0.432 160 I N 1.823 122.408 120.570 0.025 0.000 2.297 160 I HA 0.530 4.703 4.170 0.006 0.000 0.291 160 I C 1.426 177.519 176.117 -0.040 0.000 1.033 160 I CA 0.127 61.392 61.300 -0.059 0.000 1.253 160 I CB 1.538 39.422 38.000 -0.193 0.000 1.396 160 I HN 0.176 nan 8.210 nan 0.000 0.476 161 A N 6.503 129.293 122.820 -0.049 0.000 2.081 161 A HA 0.115 4.438 4.320 0.006 0.000 0.214 161 A C 0.839 178.406 177.584 -0.028 0.000 1.158 161 A CA 0.862 52.912 52.037 0.021 0.000 0.724 161 A CB 0.224 19.289 19.000 0.109 0.000 0.826 161 A HN 0.720 nan 8.150 nan 0.000 0.463 162 K N -1.275 119.046 120.400 -0.132 0.000 2.685 162 K HA 0.540 4.863 4.320 0.006 0.000 0.290 162 K C -2.292 174.148 176.600 -0.267 0.000 1.018 162 K CA -0.688 55.499 56.287 -0.166 0.000 0.860 162 K CB 0.745 33.153 32.500 -0.153 0.000 1.498 162 K HN 0.084 nan 8.250 nan 0.000 0.390 163 I N 2.386 122.778 120.570 -0.296 0.000 2.466 163 I HA 0.300 4.474 4.170 0.006 0.000 0.289 163 I C -0.551 175.376 176.117 -0.316 0.000 1.026 163 I CA -0.821 60.236 61.300 -0.404 0.000 1.078 163 I CB 1.990 39.605 38.000 -0.641 0.000 1.249 163 I HN 0.462 nan 8.210 nan 0.000 0.429 164 E N 5.646 125.662 120.200 -0.308 0.000 2.191 164 E HA 0.512 4.866 4.350 0.006 0.000 0.278 164 E C -1.117 175.339 176.600 -0.241 0.000 0.972 164 E CA -0.906 55.362 56.400 -0.221 0.000 0.804 164 E CB 2.746 32.334 29.700 -0.187 0.000 1.110 164 E HN 0.208 nan 8.360 nan 0.000 0.394 165 L N 1.114 122.241 121.223 -0.159 0.000 2.334 165 L HA 0.270 4.613 4.340 0.006 0.000 0.272 165 L C 0.433 177.284 176.870 -0.031 0.000 1.020 165 L CA -0.455 54.311 54.840 -0.123 0.000 0.812 165 L CB 1.577 43.589 42.059 -0.078 0.000 1.264 165 L HN 0.340 nan 8.230 nan 0.000 0.439 166 S N 0.295 116.004 115.700 0.016 0.000 2.422 166 S HA 0.515 4.989 4.470 0.006 0.000 0.298 166 S C 0.832 175.535 174.600 0.172 0.000 1.118 166 S CA -0.224 58.030 58.200 0.091 0.000 1.083 166 S CB 0.550 63.885 63.200 0.225 0.000 0.971 166 S HN 0.801 nan 8.310 nan 0.000 0.478 167 G N 2.785 111.677 108.800 0.154 0.000 3.189 167 G HA2 0.563 4.527 3.960 0.006 0.000 0.225 167 G HA3 0.563 4.527 3.960 0.006 0.000 0.225 167 G C 0.613 175.657 174.900 0.239 0.000 1.159 167 G CA 0.132 45.382 45.100 0.251 0.000 0.763 167 G HN 1.188 nan 8.290 nan 0.000 0.549 168 G N -0.560 108.327 108.800 0.145 0.000 2.367 168 G HA2 0.370 4.333 3.960 0.006 0.000 0.272 168 G HA3 0.370 4.333 3.960 0.006 0.000 0.272 168 G C -3.303 171.590 174.900 -0.013 0.000 1.271 168 G CA -0.771 44.375 45.100 0.077 0.000 0.893 168 G HN -0.041 nan 8.290 nan 0.000 0.485 169 P HA 0.370 nan 4.420 nan 0.000 0.264 169 P C 0.641 177.828 177.300 -0.188 0.000 1.183 169 P CA 1.881 64.932 63.100 -0.082 0.000 0.763 169 P CB 1.090 32.694 31.700 -0.159 0.000 0.807 170 A N 3.470 126.160 122.820 -0.217 0.000 2.816 170 A HA -0.083 4.240 4.320 0.006 0.000 0.270 170 A C 1.495 178.745 177.584 -0.557 0.000 1.413 170 A CA 1.428 53.325 52.037 -0.233 0.000 0.866 170 A CB -2.459 16.528 19.000 -0.021 0.000 1.032 170 A HN 1.128 nan 8.150 nan 0.000 0.642 171 G N -2.092 106.020 108.800 -1.146 0.000 2.143 171 G HA2 -0.212 3.751 3.960 0.006 0.000 0.248 171 G HA3 -0.212 3.751 3.960 0.006 0.000 0.248 171 G C -0.268 174.537 174.900 -0.158 0.000 0.991 171 G CA 0.956 45.709 45.100 -0.577 0.000 0.689 171 G HN 1.344 nan 8.290 nan 0.000 0.522 172 E N -0.819 119.317 120.200 -0.107 0.000 2.191 172 E HA 0.560 4.913 4.350 0.006 0.000 0.274 172 E C -0.204 176.445 176.600 0.081 0.000 0.948 172 E CA -1.201 55.222 56.400 0.038 0.000 0.802 172 E CB 2.059 31.803 29.700 0.073 0.000 1.137 172 E HN 0.158 nan 8.360 nan 0.000 0.397 173 L N 4.736 126.069 121.223 0.183 0.000 2.454 173 L HA 0.158 4.502 4.340 0.006 0.000 0.284 173 L C -0.255 176.697 176.870 0.137 0.000 1.139 173 L CA 0.817 55.770 54.840 0.190 0.000 0.911 173 L CB -0.839 41.409 42.059 0.316 0.000 1.262 173 L HN 0.607 nan 8.230 nan 0.000 0.453 174 R N 2.087 122.532 120.500 -0.092 0.000 2.789 174 R HA 0.322 4.666 4.340 0.006 0.000 0.279 174 R C -1.593 174.456 176.300 -0.419 0.000 1.010 174 R CA -1.034 54.889 56.100 -0.294 0.000 0.855 174 R CB 0.324 30.495 30.300 -0.216 0.000 1.312 174 R HN 0.133 nan 8.270 nan 0.000 0.479 175 Y N 0.465 120.569 120.300 -0.326 0.000 2.354 175 Y HA 0.404 4.957 4.550 0.005 0.000 0.322 175 Y C -1.673 173.973 175.900 -0.422 0.000 1.253 175 Y CA -2.266 55.608 58.100 -0.378 0.000 1.272 175 Y CB 1.249 39.561 38.460 -0.246 0.000 1.255 175 Y HN 0.386 nan 8.280 nan 0.000 0.500 176 P HA 0.047 nan 4.420 nan 0.000 0.220 176 P C 0.087 177.252 177.300 -0.226 0.000 1.806 176 P CA 0.087 62.956 63.100 -0.385 0.000 0.976 176 P CB -0.052 31.386 31.700 -0.437 0.000 1.952 177 S N 0.193 115.806 115.700 -0.144 0.000 2.496 177 S HA -0.055 4.418 4.470 0.006 0.000 0.224 177 S C 0.579 175.267 174.600 0.146 0.000 0.996 177 S CA -0.032 58.181 58.200 0.021 0.000 0.927 177 S CB -0.933 62.307 63.200 0.067 0.000 0.774 177 S HN 0.352 nan 8.310 nan 0.000 0.524 178 Y N 1.828 122.176 120.300 0.081 0.000 2.555 178 Y HA 0.756 5.309 4.550 0.005 0.000 0.326 178 Y C -0.270 175.682 175.900 0.088 0.000 0.984 178 Y CA -1.148 57.034 58.100 0.136 0.000 1.298 178 Y CB 0.246 38.893 38.460 0.313 0.000 1.094 178 Y HN 0.137 nan 8.280 nan 0.000 0.500 179 T N -1.624 113.003 114.554 0.121 0.000 2.896 179 T HA 0.363 4.716 4.350 0.006 0.000 0.297 179 T C 0.545 175.280 174.700 0.059 0.000 1.108 179 T CA -0.533 61.600 62.100 0.055 0.000 1.004 179 T CB 1.691 70.558 68.868 -0.002 0.000 1.159 179 T HN 0.425 nan 8.240 nan 0.000 0.499 180 T N 1.600 116.177 114.554 0.038 0.000 2.701 180 T HA -0.114 4.239 4.350 0.006 0.000 0.263 180 T C 2.323 177.031 174.700 0.014 0.000 1.040 180 T CA 1.987 64.101 62.100 0.024 0.000 1.147 180 T CB -0.747 68.129 68.868 0.012 0.000 0.865 180 T HN 0.892 nan 8.240 nan 0.000 0.426 181 S N 1.501 117.205 115.700 0.006 0.000 2.440 181 S HA -0.142 4.331 4.470 0.006 0.000 0.238 181 S C 1.580 176.183 174.600 0.005 0.000 1.010 181 S CA 1.363 59.563 58.200 -0.001 0.000 0.972 181 S CB -0.363 62.831 63.200 -0.009 0.000 0.774 181 S HN 0.381 nan 8.310 nan 0.000 0.501 182 D N 0.980 121.389 120.400 0.014 0.000 2.349 182 D HA 0.250 4.894 4.640 0.006 0.000 0.214 182 D C 1.276 177.588 176.300 0.021 0.000 1.063 182 D CA 0.574 54.585 54.000 0.018 0.000 0.847 182 D CB -0.248 40.569 40.800 0.028 0.000 0.933 182 D HN 0.503 nan 8.370 nan 0.000 0.513 183 G N 0.616 109.429 108.800 0.022 0.000 2.198 183 G HA2 -0.283 3.680 3.960 0.006 0.000 0.260 183 G HA3 -0.283 3.680 3.960 0.006 0.000 0.260 183 G C 0.805 175.726 174.900 0.035 0.000 1.025 183 G CA 0.951 46.063 45.100 0.021 0.000 0.769 183 G HN 0.468 nan 8.290 nan 0.000 0.507 184 T N -2.379 112.213 114.554 0.063 0.000 3.252 184 T HA 0.582 4.936 4.350 0.006 0.000 0.286 184 T C 1.275 176.072 174.700 0.162 0.000 1.013 184 T CA 0.736 62.900 62.100 0.107 0.000 0.914 184 T CB 0.968 69.913 68.868 0.128 0.000 1.131 184 T HN 1.339 nan 8.240 nan 0.000 0.529 185 G N 0.987 109.848 108.800 0.102 0.000 2.664 185 G HA2 0.336 4.299 3.960 0.006 0.000 0.242 185 G HA3 0.336 4.299 3.960 0.006 0.000 0.242 185 G C -0.387 174.494 174.900 -0.030 0.000 1.225 185 G CA -0.713 44.443 45.100 0.093 0.000 0.849 185 G HN 0.525 nan 8.290 nan 0.000 0.581 186 Y N 2.213 122.294 120.300 -0.365 0.000 2.805 186 Y HA 0.230 4.783 4.550 0.005 0.000 0.337 186 Y C -1.152 174.468 175.900 -0.466 0.000 1.252 186 Y CA -0.941 56.657 58.100 -0.837 0.000 1.515 186 Y CB 1.028 38.788 38.460 -1.168 0.000 1.305 186 Y HN 0.334 nan 8.280 nan 0.000 0.600 187 P HA 0.136 nan 4.420 nan 0.000 0.270 187 P C -0.883 176.186 177.300 -0.385 0.000 1.754 187 P CA -0.190 62.105 63.100 -1.341 0.000 1.202 187 P CB -0.041 30.728 31.700 -1.551 0.000 1.592 188 S N 0.375 115.964 115.700 -0.184 0.000 2.624 188 S HA 0.341 4.814 4.470 0.006 0.000 0.263 188 S C 0.633 175.324 174.600 0.151 0.000 1.287 188 S CA -0.735 57.464 58.200 -0.003 0.000 0.990 188 S CB 1.021 64.215 63.200 -0.010 0.000 0.950 188 S HN 0.336 nan 8.310 nan 0.000 0.561 189 R N 0.429 120.988 120.500 0.097 0.000 2.734 189 R HA 0.464 4.807 4.340 0.006 0.000 0.266 189 R C 0.548 176.897 176.300 0.081 0.000 1.044 189 R CA -0.092 56.054 56.100 0.076 0.000 1.128 189 R CB -0.463 29.856 30.300 0.032 0.000 1.010 189 R HN 0.737 nan 8.270 nan 0.000 0.461 190 G N 1.233 110.049 108.800 0.027 0.000 2.528 190 G HA2 0.316 4.280 3.960 0.006 0.000 0.289 190 G HA3 0.316 4.280 3.960 0.006 0.000 0.289 190 G C -1.000 173.843 174.900 -0.095 0.000 1.192 190 G CA -0.958 44.157 45.100 0.025 0.000 0.921 190 G HN 0.533 nan 8.290 nan 0.000 0.512 191 K N -0.308 120.048 120.400 -0.074 0.000 2.270 191 K HA 0.366 4.690 4.320 0.006 0.000 0.255 191 K C -0.966 175.573 176.600 -0.101 0.000 0.936 191 K CA -0.496 55.742 56.287 -0.081 0.000 0.809 191 K CB 1.798 34.299 32.500 0.002 0.000 1.131 191 K HN 0.316 nan 8.250 nan 0.000 0.427 192 F N 1.724 121.719 119.950 0.075 0.000 2.553 192 F HA -0.012 4.519 4.527 0.005 0.000 0.356 192 F C 1.281 177.235 175.800 0.257 0.000 1.142 192 F CA 0.363 58.407 58.000 0.074 0.000 1.322 192 F CB 0.594 39.575 39.000 -0.031 0.000 1.126 192 F HN 0.250 nan 8.300 nan 0.000 0.599 193 Q N 3.009 123.040 119.800 0.384 0.000 2.647 193 Q HA 0.430 4.774 4.340 0.006 0.000 0.400 193 Q C -0.396 175.854 176.000 0.416 0.000 0.959 193 Q CA -0.126 55.922 55.803 0.407 0.000 1.079 193 Q CB 1.196 30.124 28.738 0.318 0.000 1.351 193 Q HN 0.647 nan 8.270 nan 0.000 0.411 194 A N 0.362 123.352 122.820 0.283 0.000 3.176 194 A HA 0.406 4.729 4.320 0.006 0.000 0.265 194 A C -0.538 176.900 177.584 -0.244 0.000 0.936 194 A CA -0.282 51.822 52.037 0.111 0.000 1.033 194 A CB 0.006 19.129 19.000 0.205 0.000 1.158 194 A HN 0.307 nan 8.150 nan 0.000 0.485 195 Y N 0.399 120.818 120.300 0.197 0.000 2.584 195 Y HA 0.143 4.697 4.550 0.006 0.000 0.254 195 Y C 1.498 177.484 175.900 0.142 0.000 1.177 195 Y CA 0.250 58.433 58.100 0.139 0.000 1.216 195 Y CB 0.298 38.823 38.460 0.108 0.000 1.172 195 Y HN 0.444 nan 8.280 nan 0.000 0.529 196 T N -2.504 112.188 114.554 0.231 0.000 2.860 196 T HA 0.053 4.407 4.350 0.006 0.000 0.299 196 T C 1.222 176.014 174.700 0.153 0.000 1.045 196 T CA -0.524 61.679 62.100 0.172 0.000 1.071 196 T CB 1.290 70.202 68.868 0.074 0.000 0.985 196 T HN 0.063 nan 8.240 nan 0.000 0.537 197 E N 0.260 120.543 120.200 0.140 0.000 2.085 197 E HA -0.099 4.254 4.350 0.006 0.000 0.194 197 E C 1.488 178.176 176.600 0.147 0.000 0.994 197 E CA 1.025 57.502 56.400 0.129 0.000 0.801 197 E CB -0.476 29.297 29.700 0.121 0.000 0.743 197 E HN 0.793 nan 8.360 nan 0.000 0.453 198 F N 1.218 121.178 119.950 0.016 0.000 2.171 198 F HA -0.173 4.357 4.527 0.006 0.000 0.300 198 F C 2.212 178.063 175.800 0.084 0.000 1.090 198 F CA 1.419 59.435 58.000 0.027 0.000 1.293 198 F CB -0.271 38.715 39.000 -0.024 0.000 1.013 198 F HN -0.002 nan 8.300 nan 0.000 0.486 199 A N 0.044 122.975 122.820 0.185 0.000 1.898 199 A HA -0.177 4.147 4.320 0.006 0.000 0.216 199 A C 2.242 179.890 177.584 0.106 0.000 1.181 199 A CA 1.710 53.875 52.037 0.214 0.000 0.620 199 A CB -0.608 18.551 19.000 0.266 0.000 0.819 199 A HN 0.417 nan 8.150 nan 0.000 0.442 200 K N -0.319 120.107 120.400 0.043 0.000 2.057 200 K HA -0.127 4.196 4.320 0.006 0.000 0.207 200 K C 2.461 179.049 176.600 -0.020 0.000 1.049 200 K CA 1.463 57.755 56.287 0.008 0.000 0.931 200 K CB -0.263 32.255 32.500 0.029 0.000 0.714 200 K HN 0.458 nan 8.250 nan 0.000 0.440 201 S N 0.929 116.596 115.700 -0.055 0.000 2.370 201 S HA -0.145 4.328 4.470 0.006 0.000 0.226 201 S C 1.796 176.309 174.600 -0.145 0.000 1.033 201 S CA 1.307 59.445 58.200 -0.103 0.000 1.011 201 S CB -0.003 63.118 63.200 -0.132 0.000 0.852 201 S HN 0.119 nan 8.310 nan 0.000 0.457 202 K N 0.655 120.946 120.400 -0.181 0.000 2.057 202 K HA -0.005 4.318 4.320 0.006 0.000 0.206 202 K C 1.782 178.348 176.600 -0.056 0.000 1.050 202 K CA 1.015 57.265 56.287 -0.062 0.000 0.935 202 K CB -1.138 31.404 32.500 0.069 0.000 0.715 202 K HN 0.546 nan 8.250 nan 0.000 0.439 203 F N 2.731 122.346 119.950 -0.559 0.000 2.134 203 F HA -0.154 4.376 4.527 0.005 0.000 0.299 203 F C 2.551 178.137 175.800 -0.356 0.000 1.097 203 F CA 1.442 58.755 58.000 -1.146 0.000 1.264 203 F CB -0.297 37.855 39.000 -1.413 0.000 1.001 203 F HN -0.055 nan 8.300 nan 0.000 0.479 204 R N -0.021 120.282 120.500 -0.327 0.000 2.080 204 R HA -0.194 4.149 4.340 0.006 0.000 0.236 204 R C 2.111 178.283 176.300 -0.213 0.000 1.137 204 R CA 2.049 57.979 56.100 -0.283 0.000 0.943 204 R CB -0.601 29.624 30.300 -0.125 0.000 0.846 204 R HN 0.329 nan 8.270 nan 0.000 0.431 205 L N -0.455 120.694 121.223 -0.122 0.000 2.131 205 L HA -0.145 4.199 4.340 0.006 0.000 0.210 205 L C 2.002 178.856 176.870 -0.026 0.000 1.092 205 L CA 1.541 56.342 54.840 -0.065 0.000 0.759 205 L CB -1.039 41.005 42.059 -0.025 0.000 0.903 205 L HN 0.387 nan 8.230 nan 0.000 0.435 206 W N -0.504 120.682 121.300 -0.190 0.000 2.381 206 W HA -0.164 4.499 4.660 0.005 0.000 0.301 206 W C 2.319 178.737 176.519 -0.167 0.000 1.205 206 W CA 1.606 58.886 57.345 -0.107 0.000 1.285 206 W CB -0.146 29.303 29.460 -0.018 0.000 1.133 206 W HN -0.104 nan 8.180 nan 0.000 0.521 207 V N 0.823 120.680 119.914 -0.096 0.000 2.261 207 V HA -0.317 3.806 4.120 0.006 0.000 0.246 207 V C 2.267 178.199 176.094 -0.269 0.000 1.047 207 V CA 1.691 63.863 62.300 -0.213 0.000 1.015 207 V CB -1.219 30.480 31.823 -0.206 0.000 0.642 207 V HN 0.129 nan 8.190 nan 0.000 0.446 208 L N 0.795 121.886 121.223 -0.219 0.000 2.131 208 L HA -0.145 4.198 4.340 0.006 0.000 0.210 208 L C 2.270 179.020 176.870 -0.200 0.000 1.092 208 L CA 1.757 56.490 54.840 -0.178 0.000 0.759 208 L CB -1.516 40.459 42.059 -0.141 0.000 0.903 208 L HN 0.484 nan 8.230 nan 0.000 0.435 209 N N -0.074 118.476 118.700 -0.249 0.000 2.270 209 N HA -0.213 4.530 4.740 0.006 0.000 0.181 209 N C 1.951 177.243 175.510 -0.362 0.000 1.016 209 N CA 1.008 53.907 53.050 -0.252 0.000 0.870 209 N CB 0.233 38.589 38.487 -0.219 0.000 0.979 209 N HN 0.397 nan 8.380 nan 0.000 0.431 210 K N -0.632 119.419 120.400 -0.583 0.000 2.062 210 K HA -0.127 4.197 4.320 0.006 0.000 0.205 210 K C 1.047 177.215 176.600 -0.719 0.000 1.051 210 K CA 1.201 57.020 56.287 -0.779 0.000 0.941 210 K CB -0.052 31.710 32.500 -1.229 0.000 0.719 210 K HN 0.162 nan 8.250 nan 0.000 0.440 211 Y N -1.019 119.110 120.300 -0.284 0.000 2.481 211 Y HA 0.251 4.804 4.550 0.005 0.000 0.258 211 Y C 1.622 177.409 175.900 -0.188 0.000 1.103 211 Y CA 0.361 58.323 58.100 -0.230 0.000 1.287 211 Y CB 1.049 39.337 38.460 -0.287 0.000 1.108 211 Y HN 0.403 nan 8.280 nan 0.000 0.529 212 G N 0.110 108.863 108.800 -0.077 0.000 3.586 212 G HA2 -0.292 3.671 3.960 0.006 0.000 0.212 212 G HA3 -0.292 3.671 3.960 0.006 0.000 0.212 212 G C 0.414 175.270 174.900 -0.074 0.000 1.411 212 G CA 0.262 45.316 45.100 -0.075 0.000 0.898 212 G HN 0.646 nan 8.290 nan 0.000 0.575 213 S N -0.490 115.167 115.700 -0.071 0.000 2.627 213 S HA 0.714 5.187 4.470 0.006 0.000 0.283 213 S C 0.799 175.323 174.600 -0.127 0.000 1.127 213 S CA 0.313 58.460 58.200 -0.089 0.000 0.863 213 S CB 2.049 65.205 63.200 -0.073 0.000 1.121 213 S HN 1.403 nan 8.310 nan 0.000 0.479 214 L N 1.926 123.070 121.223 -0.131 0.000 2.043 214 L HA -0.097 4.246 4.340 0.006 0.000 0.212 214 L C 1.756 178.520 176.870 -0.178 0.000 1.075 214 L CA 2.225 56.967 54.840 -0.163 0.000 0.752 214 L CB -1.456 40.533 42.059 -0.117 0.000 0.891 214 L HN 0.834 nan 8.230 nan 0.000 0.432 215 N N -0.615 118.006 118.700 -0.132 0.000 2.166 215 N HA -0.164 4.579 4.740 0.006 0.000 0.186 215 N C 1.697 177.111 175.510 -0.159 0.000 1.019 215 N CA 1.390 54.367 53.050 -0.123 0.000 0.856 215 N CB -0.196 38.240 38.487 -0.085 0.000 0.993 215 N HN 0.376 nan 8.380 nan 0.000 0.426 216 E N 0.198 120.299 120.200 -0.166 0.000 2.152 216 E HA -0.028 4.325 4.350 0.006 0.000 0.192 216 E C 2.072 178.414 176.600 -0.430 0.000 0.983 216 E CA 0.349 56.633 56.400 -0.193 0.000 0.818 216 E CB -0.300 29.353 29.700 -0.078 0.000 0.758 216 E HN 0.175 nan 8.360 nan 0.000 0.467 217 V N 2.477 122.087 119.914 -0.507 0.000 2.237 217 V HA -0.258 3.865 4.120 0.006 0.000 0.245 217 V C 2.043 177.684 176.094 -0.755 0.000 1.046 217 V CA 1.754 63.504 62.300 -0.917 0.000 1.007 217 V CB -0.580 30.764 31.823 -0.799 0.000 0.638 217 V HN 0.216 nan 8.190 nan 0.000 0.445 218 N N 0.153 118.610 118.700 -0.405 0.000 2.149 218 N HA -0.219 4.524 4.740 0.006 0.000 0.188 218 N C 1.854 177.271 175.510 -0.155 0.000 1.019 218 N CA 1.715 54.646 53.050 -0.198 0.000 0.857 218 N CB -0.315 38.099 38.487 -0.122 0.000 0.997 218 N HN 0.535 nan 8.380 nan 0.000 0.426 219 K N 0.758 121.038 120.400 -0.201 0.000 2.026 219 K HA -0.006 4.317 4.320 0.006 0.000 0.208 219 K C 1.966 178.485 176.600 -0.135 0.000 1.048 219 K CA 1.308 57.512 56.287 -0.138 0.000 0.929 219 K CB -0.105 32.318 32.500 -0.128 0.000 0.713 219 K HN 0.095 nan 8.250 nan 0.000 0.439 220 A N 0.169 122.815 122.820 -0.289 0.000 1.898 220 A HA -0.128 4.196 4.320 0.006 0.000 0.216 220 A C 1.524 179.151 177.584 0.071 0.000 1.181 220 A CA 1.218 53.121 52.037 -0.222 0.000 0.620 220 A CB -0.766 17.819 19.000 -0.692 0.000 0.819 220 A HN 0.524 nan 8.150 nan 0.000 0.442 221 W N -0.876 120.332 121.300 -0.154 0.000 2.905 221 W HA 0.343 5.006 4.660 0.005 0.000 0.251 221 W C 1.592 178.097 176.519 -0.024 0.000 1.305 221 W CA 0.139 57.466 57.345 -0.029 0.000 1.465 221 W CB -1.114 28.355 29.460 0.014 0.000 1.122 221 W HN 0.595 nan 8.180 nan 0.000 0.659 222 G N 1.409 110.297 108.800 0.146 0.000 2.249 222 G HA2 -0.287 3.676 3.960 0.006 0.000 0.273 222 G HA3 -0.287 3.676 3.960 0.006 0.000 0.273 222 G C 0.439 175.387 174.900 0.080 0.000 1.036 222 G CA 0.835 45.982 45.100 0.079 0.000 0.824 222 G HN 0.293 nan 8.290 nan 0.000 0.504 223 T N -3.695 110.922 114.554 0.104 0.000 2.922 223 T HA 0.766 5.119 4.350 0.006 0.000 0.281 223 T C 0.271 174.989 174.700 0.030 0.000 1.005 223 T CA -0.615 61.535 62.100 0.084 0.000 0.982 223 T CB 2.093 71.059 68.868 0.163 0.000 1.158 223 T HN 0.041 nan 8.240 nan 0.000 0.566 224 K N 0.365 120.777 120.400 0.019 0.000 3.084 224 K HA 0.449 4.772 4.320 0.006 0.000 0.210 224 K C -1.004 175.593 176.600 -0.005 0.000 1.137 224 K CA -0.483 55.803 56.287 -0.002 0.000 1.010 224 K CB -0.703 31.794 32.500 -0.005 0.000 0.806 224 K HN 0.402 nan 8.250 nan 0.000 0.460 225 L N 1.451 122.674 121.223 0.000 0.000 2.559 225 L HA -0.007 4.337 4.340 0.006 0.000 0.274 225 L C 1.309 178.167 176.870 -0.020 0.000 1.205 225 L CA 0.496 55.334 54.840 -0.003 0.000 0.907 225 L CB 0.079 42.141 42.059 0.006 0.000 1.153 225 L HN 0.265 nan 8.230 nan 0.000 0.490 226 I N 1.139 121.700 120.570 -0.016 0.000 2.439 226 I HA -0.089 4.084 4.170 0.006 0.000 0.251 226 I C 1.100 177.203 176.117 -0.024 0.000 1.139 226 I CA 0.946 62.234 61.300 -0.019 0.000 1.438 226 I CB -0.155 37.837 38.000 -0.013 0.000 1.085 226 I HN 0.825 nan 8.210 nan 0.000 0.427 227 S N -2.103 113.583 115.700 -0.023 0.000 2.643 227 S HA 0.351 4.824 4.470 0.006 0.000 0.270 227 S C 0.436 175.017 174.600 -0.032 0.000 1.166 227 S CA -0.717 57.466 58.200 -0.028 0.000 0.815 227 S CB 0.992 64.180 63.200 -0.020 0.000 1.139 227 S HN -0.038 nan 8.310 nan 0.000 0.472 228 E N 0.629 120.805 120.200 -0.040 0.000 2.160 228 E HA -0.022 4.331 4.350 0.006 0.000 0.195 228 E C 1.591 178.175 176.600 -0.026 0.000 0.991 228 E CA 1.175 57.547 56.400 -0.047 0.000 0.810 228 E CB -0.305 29.363 29.700 -0.052 0.000 0.742 228 E HN 0.508 nan 8.360 nan 0.000 0.466 229 L N -0.098 121.117 121.223 -0.013 0.000 2.353 229 L HA -0.012 4.331 4.340 0.006 0.000 0.220 229 L C 1.894 178.773 176.870 0.015 0.000 1.133 229 L CA 1.313 56.154 54.840 0.002 0.000 0.798 229 L CB -1.394 40.668 42.059 0.004 0.000 0.922 229 L HN 0.113 nan 8.230 nan 0.000 0.445 230 A N -0.667 122.162 122.820 0.014 0.000 2.208 230 A HA 0.073 4.397 4.320 0.006 0.000 0.209 230 A C 1.228 178.850 177.584 0.065 0.000 1.161 230 A CA -0.063 51.990 52.037 0.026 0.000 0.782 230 A CB -0.351 18.658 19.000 0.015 0.000 0.816 230 A HN 0.275 nan 8.150 nan 0.000 0.477 231 I N 1.519 122.136 120.570 0.078 0.000 2.363 231 I HA 0.301 4.474 4.170 0.006 0.000 0.292 231 I C -0.622 175.609 176.117 0.190 0.000 1.075 231 I CA 0.300 61.702 61.300 0.170 0.000 1.333 231 I CB 0.265 38.298 38.000 0.055 0.000 1.415 231 I HN 0.175 nan 8.210 nan 0.000 0.502 232 L N 7.374 128.755 121.223 0.262 0.000 2.491 232 L HA 0.604 4.947 4.340 0.006 0.000 0.254 232 L C -2.555 174.386 176.870 0.118 0.000 1.048 232 L CA -1.941 53.014 54.840 0.191 0.000 0.855 232 L CB 1.826 43.922 42.059 0.062 0.000 1.466 232 L HN 0.255 nan 8.230 nan 0.000 0.409 233 P HA 0.240 nan 4.420 nan 0.000 0.275 233 P C -2.633 174.352 177.300 -0.526 0.000 1.266 233 P CA -1.189 61.456 63.100 -0.758 0.000 0.793 233 P CB -0.273 30.885 31.700 -0.904 0.000 1.074 234 P HA 0.049 nan 4.420 nan 0.000 0.264 234 P C 0.352 177.595 177.300 -0.094 0.000 1.193 234 P CA 0.708 63.550 63.100 -0.429 0.000 0.763 234 P CB 0.133 31.378 31.700 -0.758 0.000 0.810 235 S N 0.554 116.227 115.700 -0.046 0.000 2.436 235 S HA -0.053 4.420 4.470 0.006 0.000 0.228 235 S C 0.662 175.259 174.600 -0.005 0.000 1.014 235 S CA 1.026 59.227 58.200 0.001 0.000 0.950 235 S CB -0.183 63.009 63.200 -0.012 0.000 0.784 235 S HN 0.566 nan 8.310 nan 0.000 0.504 236 D N 0.053 120.465 120.400 0.019 0.000 2.440 236 D HA 0.374 5.017 4.640 0.006 0.000 0.252 236 D C 0.909 177.283 176.300 0.125 0.000 1.180 236 D CA -0.296 53.735 54.000 0.050 0.000 0.894 236 D CB 1.115 41.947 40.800 0.054 0.000 1.111 236 D HN 0.132 nan 8.370 nan 0.000 0.544 237 G N 2.805 111.693 108.800 0.147 0.000 2.432 237 G HA2 -0.263 3.700 3.960 0.006 0.000 0.219 237 G HA3 -0.263 3.700 3.960 0.006 0.000 0.219 237 G C 1.123 176.211 174.900 0.314 0.000 1.135 237 G CA 0.594 45.880 45.100 0.311 0.000 0.767 237 G HN 0.565 nan 8.290 nan 0.000 0.550 238 E N -0.358 119.952 120.200 0.183 0.000 2.047 238 E HA -0.160 4.193 4.350 0.006 0.000 0.191 238 E C 2.417 179.109 176.600 0.154 0.000 0.987 238 E CA 0.865 57.351 56.400 0.144 0.000 0.799 238 E CB -0.170 29.583 29.700 0.089 0.000 0.752 238 E HN 0.451 nan 8.360 nan 0.000 0.449 239 Q N 0.138 120.025 119.800 0.146 0.000 2.119 239 Q HA -0.185 4.158 4.340 0.006 0.000 0.201 239 Q C 2.009 178.109 176.000 0.167 0.000 0.972 239 Q CA 1.186 57.063 55.803 0.124 0.000 0.847 239 Q CB -0.341 28.452 28.738 0.092 0.000 0.903 239 Q HN 0.350 nan 8.270 nan 0.000 0.433 240 F N 0.984 120.993 119.950 0.098 0.000 2.134 240 F HA -0.148 4.383 4.527 0.006 0.000 0.299 240 F C 1.903 177.847 175.800 0.239 0.000 1.097 240 F CA 1.222 59.297 58.000 0.125 0.000 1.264 240 F CB -0.102 38.927 39.000 0.048 0.000 1.001 240 F HN 0.049 nan 8.300 nan 0.000 0.479 241 L N -0.686 120.719 121.223 0.303 0.000 2.395 241 L HA -0.130 4.213 4.340 0.006 0.000 0.218 241 L C 2.300 179.216 176.870 0.078 0.000 1.130 241 L CA 0.572 55.494 54.840 0.137 0.000 0.826 241 L CB -0.464 41.685 42.059 0.151 0.000 0.941 241 L HN 0.244 nan 8.230 nan 0.000 0.451 242 M N -0.185 119.499 119.600 0.140 0.000 2.193 242 M HA -0.096 4.387 4.480 0.006 0.000 0.265 242 M C 1.318 177.752 176.300 0.222 0.000 1.071 242 M CA 1.816 57.199 55.300 0.138 0.000 1.140 242 M CB 0.053 32.703 32.600 0.085 0.000 1.369 242 M HN 0.490 nan 8.290 nan 0.000 0.423 243 N N -3.285 115.495 118.700 0.134 0.000 1.839 243 N HA 0.031 4.775 4.740 0.006 0.000 0.232 243 N C 1.409 176.734 175.510 -0.309 0.000 1.425 243 N CA 0.454 53.443 53.050 -0.101 0.000 0.743 243 N CB -0.173 38.261 38.487 -0.088 0.000 1.044 243 N HN 0.197 nan 8.380 nan 0.000 0.519 244 G N 1.672 110.339 108.800 -0.221 0.000 2.448 244 G HA2 -0.265 3.699 3.960 0.006 0.000 0.219 244 G HA3 -0.265 3.699 3.960 0.006 0.000 0.219 244 G C 1.312 175.844 174.900 -0.614 0.000 1.127 244 G CA 1.299 46.212 45.100 -0.312 0.000 0.766 244 G HN 0.542 nan 8.290 nan 0.000 0.552 245 Y N 0.188 119.921 120.300 -0.946 0.000 2.403 245 Y HA 0.150 4.703 4.550 0.005 0.000 0.291 245 Y C 2.105 177.820 175.900 -0.309 0.000 1.143 245 Y CA 0.272 57.889 58.100 -0.806 0.000 1.257 245 Y CB -0.529 37.599 38.460 -0.554 0.000 0.984 245 Y HN 0.124 nan 8.280 nan 0.000 0.550 246 L N 0.748 121.408 121.223 -0.939 0.000 2.291 246 L HA -0.036 4.307 4.340 0.006 0.000 0.214 246 L C 1.588 178.296 176.870 -0.270 0.000 1.120 246 L CA 0.572 55.040 54.840 -0.620 0.000 0.799 246 L CB -0.577 41.085 42.059 -0.662 0.000 0.925 246 L HN 0.386 nan 8.230 nan 0.000 0.446 247 S N -1.080 114.493 115.700 -0.212 0.000 2.634 247 S HA 0.060 4.533 4.470 0.006 0.000 0.261 247 S C 1.188 175.774 174.600 -0.024 0.000 1.271 247 S CA -0.587 57.563 58.200 -0.082 0.000 0.985 247 S CB 0.959 64.134 63.200 -0.041 0.000 0.968 247 S HN 0.021 nan 8.310 nan 0.000 0.568 248 M N 0.338 119.960 119.600 0.036 0.000 2.229 248 M HA -0.008 4.475 4.480 0.006 0.000 0.264 248 M C 1.756 178.064 176.300 0.013 0.000 1.063 248 M CA 1.425 56.792 55.300 0.111 0.000 1.114 248 M CB -1.416 31.321 32.600 0.228 0.000 1.387 248 M HN 0.981 nan 8.290 nan 0.000 0.420 249 Y N 0.485 120.554 120.300 -0.385 0.000 2.163 249 Y HA -0.067 4.486 4.550 0.005 0.000 0.288 249 Y C 2.154 177.926 175.900 -0.214 0.000 1.136 249 Y CA 1.930 59.494 58.100 -0.894 0.000 1.147 249 Y CB -0.969 36.910 38.460 -0.969 0.000 0.987 249 Y HN 0.212 nan 8.280 nan 0.000 0.509 250 G N 0.667 109.352 108.800 -0.191 0.000 2.491 250 G HA2 -0.320 3.644 3.960 0.006 0.000 0.218 250 G HA3 -0.320 3.644 3.960 0.006 0.000 0.218 250 G C 1.694 176.636 174.900 0.070 0.000 1.180 250 G CA 1.305 46.402 45.100 -0.005 0.000 0.774 250 G HN 0.438 nan 8.290 nan 0.000 0.562 251 K N 0.137 120.570 120.400 0.056 0.000 2.103 251 K HA -0.081 4.243 4.320 0.006 0.000 0.207 251 K C 2.169 178.879 176.600 0.183 0.000 1.048 251 K CA 1.333 57.693 56.287 0.123 0.000 0.930 251 K CB -0.124 32.452 32.500 0.127 0.000 0.716 251 K HN 0.157 nan 8.250 nan 0.000 0.444 252 D N -0.038 120.510 120.400 0.246 0.000 2.117 252 D HA -0.160 4.483 4.640 0.006 0.000 0.198 252 D C 1.750 178.273 176.300 0.371 0.000 0.982 252 D CA 0.959 55.261 54.000 0.504 0.000 0.828 252 D CB -0.280 41.012 40.800 0.819 0.000 0.967 252 D HN 0.146 nan 8.370 nan 0.000 0.464 253 Y N 1.530 121.806 120.300 -0.040 0.000 2.097 253 Y HA -0.169 4.384 4.550 0.005 0.000 0.282 253 Y C 2.201 178.014 175.900 -0.144 0.000 1.152 253 Y CA 1.403 59.324 58.100 -0.298 0.000 1.136 253 Y CB -0.557 37.356 38.460 -0.912 0.000 0.975 253 Y HN -0.085 nan 8.280 nan 0.000 0.498 254 L N 0.116 121.242 121.223 -0.162 0.000 2.131 254 L HA -0.204 4.139 4.340 0.006 0.000 0.210 254 L C 2.567 179.387 176.870 -0.085 0.000 1.092 254 L CA 1.814 56.592 54.840 -0.104 0.000 0.759 254 L CB -0.620 41.513 42.059 0.123 0.000 0.903 254 L HN 0.343 nan 8.230 nan 0.000 0.435 255 E N -0.131 120.049 120.200 -0.032 0.000 2.031 255 E HA -0.294 4.060 4.350 0.006 0.000 0.193 255 E C 2.100 178.587 176.600 -0.189 0.000 0.994 255 E CA 1.740 58.117 56.400 -0.038 0.000 0.800 255 E CB -0.275 29.520 29.700 0.157 0.000 0.752 255 E HN 0.470 nan 8.360 nan 0.000 0.447 256 W N 0.385 121.293 121.300 -0.654 0.000 2.354 256 W HA -0.284 4.379 4.660 0.005 0.000 0.315 256 W C 2.057 178.278 176.519 -0.498 0.000 1.206 256 W CA 2.017 58.769 57.345 -0.988 0.000 1.290 256 W CB -0.843 27.839 29.460 -1.297 0.000 1.152 256 W HN 0.212 nan 8.180 nan 0.000 0.489 257 Y N 1.397 121.279 120.300 -0.697 0.000 2.081 257 Y HA -0.358 4.195 4.550 0.005 0.000 0.280 257 Y C 2.842 178.509 175.900 -0.389 0.000 1.163 257 Y CA 2.998 60.632 58.100 -0.778 0.000 1.135 257 Y CB -1.143 36.865 38.460 -0.753 0.000 0.970 257 Y HN 0.237 nan 8.280 nan 0.000 0.498 258 Q N -0.735 118.954 119.800 -0.185 0.000 2.172 258 Q HA -0.069 4.275 4.340 0.006 0.000 0.200 258 Q C 2.363 178.262 176.000 -0.168 0.000 0.964 258 Q CA 1.143 56.868 55.803 -0.130 0.000 0.855 258 Q CB -0.506 28.215 28.738 -0.028 0.000 0.918 258 Q HN 0.597 nan 8.270 nan 0.000 0.444 259 G N 1.387 110.047 108.800 -0.234 0.000 2.450 259 G HA2 -0.222 3.741 3.960 0.006 0.000 0.220 259 G HA3 -0.222 3.741 3.960 0.006 0.000 0.220 259 G C 1.339 176.103 174.900 -0.227 0.000 1.130 259 G CA 0.703 45.698 45.100 -0.176 0.000 0.760 259 G HN 0.319 nan 8.290 nan 0.000 0.557 260 I N 0.930 121.245 120.570 -0.425 0.000 2.226 260 I HA -0.097 4.076 4.170 0.006 0.000 0.245 260 I C 2.809 178.787 176.117 -0.232 0.000 1.100 260 I CA 0.813 61.889 61.300 -0.374 0.000 1.374 260 I CB -1.124 36.569 38.000 -0.512 0.000 1.057 260 I HN 0.186 nan 8.210 nan 0.000 0.413 261 L N 0.145 121.215 121.223 -0.255 0.000 2.093 261 L HA -0.166 4.178 4.340 0.006 0.000 0.208 261 L C 2.471 179.342 176.870 0.002 0.000 1.085 261 L CA 1.137 55.886 54.840 -0.152 0.000 0.755 261 L CB -0.600 41.351 42.059 -0.179 0.000 0.904 261 L HN 0.274 nan 8.230 nan 0.000 0.435 262 E N 0.175 120.382 120.200 0.012 0.000 2.077 262 E HA -0.182 4.172 4.350 0.006 0.000 0.193 262 E C 1.864 178.480 176.600 0.026 0.000 0.989 262 E CA 1.049 57.484 56.400 0.060 0.000 0.800 262 E CB -0.160 29.612 29.700 0.119 0.000 0.746 262 E HN 0.466 nan 8.360 nan 0.000 0.452 263 N N 0.454 119.165 118.700 0.018 0.000 2.188 263 N HA -0.158 4.585 4.740 0.006 0.000 0.184 263 N C 1.742 177.267 175.510 0.024 0.000 1.018 263 N CA 1.042 54.104 53.050 0.021 0.000 0.858 263 N CB -0.364 38.135 38.487 0.021 0.000 0.989 263 N HN 0.256 nan 8.380 nan 0.000 0.426 264 H N 0.708 119.726 119.070 -0.087 0.000 2.353 264 H HA 0.017 4.577 4.556 0.005 0.000 0.300 264 H C 1.597 176.873 175.328 -0.087 0.000 1.090 264 H CA 1.903 57.893 56.048 -0.096 0.000 1.327 264 H CB -0.283 29.411 29.762 -0.113 0.000 1.383 264 H HN 0.049 nan 8.280 nan 0.000 0.508 265 T N 0.538 115.027 114.554 -0.108 0.000 2.684 265 T HA -0.136 4.217 4.350 0.006 0.000 0.267 265 T C 1.862 176.434 174.700 -0.215 0.000 1.036 265 T CA 1.795 63.747 62.100 -0.248 0.000 1.148 265 T CB -0.072 68.612 68.868 -0.307 0.000 0.863 265 T HN 0.396 nan 8.240 nan 0.000 0.436 266 K N 0.435 120.761 120.400 -0.124 0.000 2.097 266 K HA 0.020 4.343 4.320 0.006 0.000 0.205 266 K C 2.155 178.713 176.600 -0.070 0.000 1.050 266 K CA 0.701 56.941 56.287 -0.078 0.000 0.938 266 K CB -0.300 32.180 32.500 -0.034 0.000 0.718 266 K HN 0.125 nan 8.250 nan 0.000 0.442 267 L N 2.010 123.177 121.223 -0.094 0.000 1.988 267 L HA -0.115 4.229 4.340 0.006 0.000 0.207 267 L C 2.025 178.836 176.870 -0.098 0.000 1.071 267 L CA 1.496 56.281 54.840 -0.092 0.000 0.744 267 L CB -0.478 41.520 42.059 -0.103 0.000 0.893 267 L HN 0.241 nan 8.230 nan 0.000 0.433 268 I N -3.106 117.359 120.570 -0.175 0.000 2.493 268 I HA -0.003 4.170 4.170 0.006 0.000 0.254 268 I C 2.234 178.377 176.117 0.044 0.000 1.160 268 I CA 1.261 62.543 61.300 -0.030 0.000 1.445 268 I CB -1.489 36.479 38.000 -0.054 0.000 1.086 268 I HN 0.246 nan 8.210 nan 0.000 0.433 269 G N 1.157 109.941 108.800 -0.027 0.000 2.408 269 G HA2 -0.259 3.704 3.960 0.006 0.000 0.217 269 G HA3 -0.259 3.704 3.960 0.006 0.000 0.217 269 G C 1.602 176.591 174.900 0.149 0.000 1.150 269 G CA 0.892 46.017 45.100 0.042 0.000 0.776 269 G HN 0.624 nan 8.290 nan 0.000 0.542 270 E N 0.123 120.373 120.200 0.083 0.000 2.046 270 E HA -0.046 4.307 4.350 0.006 0.000 0.190 270 E C 2.520 179.167 176.600 0.078 0.000 0.982 270 E CA 0.442 56.891 56.400 0.082 0.000 0.800 270 E CB -0.205 29.512 29.700 0.027 0.000 0.756 270 E HN 0.432 nan 8.360 nan 0.000 0.449 271 L N 0.701 121.966 121.223 0.069 0.000 2.012 271 L HA -0.185 4.159 4.340 0.006 0.000 0.210 271 L C 2.812 179.737 176.870 0.091 0.000 1.073 271 L CA 1.236 56.127 54.840 0.084 0.000 0.748 271 L CB -0.655 41.453 42.059 0.082 0.000 0.891 271 L HN 0.223 nan 8.230 nan 0.000 0.431 272 A N -0.769 122.116 122.820 0.110 0.000 1.865 272 A HA -0.255 4.068 4.320 0.006 0.000 0.217 272 A C 2.180 179.619 177.584 -0.243 0.000 1.191 272 A CA 1.653 53.574 52.037 -0.192 0.000 0.623 272 A CB -0.916 17.997 19.000 -0.145 0.000 0.826 272 A HN 0.429 nan 8.150 nan 0.000 0.444 273 H N -0.305 118.753 119.070 -0.020 0.000 2.387 273 H HA -0.091 4.469 4.556 0.006 0.000 0.299 273 H C 1.990 177.294 175.328 -0.039 0.000 1.090 273 H CA 1.688 57.741 56.048 0.009 0.000 1.332 273 H CB -0.365 29.407 29.762 0.017 0.000 1.386 273 H HN 0.658 nan 8.280 nan 0.000 0.516 274 N N 0.076 118.804 118.700 0.047 0.000 2.244 274 N HA -0.092 4.652 4.740 0.006 0.000 0.183 274 N C 1.996 177.450 175.510 -0.093 0.000 1.016 274 N CA 0.742 53.787 53.050 -0.008 0.000 0.866 274 N CB 0.107 38.589 38.487 -0.010 0.000 0.980 274 N HN 0.234 nan 8.380 nan 0.000 0.430 275 A N -0.024 122.634 122.820 -0.270 0.000 1.975 275 A HA 0.052 4.375 4.320 0.006 0.000 0.215 275 A C 1.225 178.598 177.584 -0.352 0.000 1.170 275 A CA 0.885 52.659 52.037 -0.438 0.000 0.656 275 A CB -0.168 18.370 19.000 -0.770 0.000 0.821 275 A HN 0.191 nan 8.150 nan 0.000 0.449 276 F N -0.386 119.631 119.950 0.111 0.000 2.653 276 F HA 0.150 4.680 4.527 0.005 0.000 0.288 276 F C 1.589 177.487 175.800 0.163 0.000 1.121 276 F CA -0.368 57.759 58.000 0.211 0.000 1.384 276 F CB -0.571 38.551 39.000 0.203 0.000 1.115 276 F HN 0.050 nan 8.300 nan 0.000 0.599 277 D N 0.754 121.315 120.400 0.268 0.000 2.157 277 D HA -0.202 4.442 4.640 0.006 0.000 0.191 277 D C 2.312 178.690 176.300 0.131 0.000 1.004 277 D CA 2.589 56.719 54.000 0.216 0.000 0.854 277 D CB -0.685 40.240 40.800 0.208 0.000 0.936 277 D HN 0.350 nan 8.370 nan 0.000 0.446 278 T N -2.411 112.186 114.554 0.070 0.000 2.851 278 T HA -0.061 4.292 4.350 0.006 0.000 0.262 278 T C 2.080 176.750 174.700 -0.050 0.000 1.043 278 T CA 1.606 63.712 62.100 0.010 0.000 1.140 278 T CB -0.725 68.135 68.868 -0.013 0.000 0.872 278 T HN -0.017 nan 8.240 nan 0.000 0.446 279 T N 1.205 115.690 114.554 -0.116 0.000 2.737 279 T HA 0.122 4.475 4.350 0.006 0.000 0.265 279 T C 1.305 175.709 174.700 -0.494 0.000 1.038 279 T CA 1.207 63.080 62.100 -0.378 0.000 1.144 279 T CB -0.363 68.133 68.868 -0.620 0.000 0.866 279 T HN 0.411 nan 8.240 nan 0.000 0.434 280 F N 0.572 120.565 119.950 0.072 0.000 2.500 280 F HA 0.284 4.814 4.527 0.005 0.000 0.285 280 F C 1.034 176.858 175.800 0.041 0.000 1.088 280 F CA -0.411 57.613 58.000 0.040 0.000 1.432 280 F CB -0.417 38.593 39.000 0.017 0.000 1.131 280 F HN 0.000 nan 8.300 nan 0.000 0.582 281 Q N 0.876 120.815 119.800 0.231 0.000 2.463 281 Q HA -0.129 4.214 4.340 0.006 0.000 0.299 281 Q C -0.796 175.292 176.000 0.147 0.000 1.353 281 Q CA 0.373 56.272 55.803 0.159 0.000 0.828 281 Q CB -2.299 26.500 28.738 0.102 0.000 1.157 281 Q HN 0.332 nan 8.270 nan 0.000 0.436 282 V N -4.509 115.495 119.914 0.150 0.000 3.001 282 V HA 0.834 4.957 4.120 0.006 0.000 0.314 282 V C -2.366 173.763 176.094 0.057 0.000 1.099 282 V CA -2.712 59.638 62.300 0.083 0.000 0.989 282 V CB 1.717 33.556 31.823 0.027 0.000 1.040 282 V HN -0.074 nan 8.190 nan 0.000 0.434 283 P HA 0.443 nan 4.420 nan 0.000 0.269 283 P C -0.809 176.476 177.300 -0.026 0.000 1.215 283 P CA 0.142 63.267 63.100 0.042 0.000 0.780 283 P CB 0.338 32.065 31.700 0.046 0.000 0.898 284 I N 0.722 121.276 120.570 -0.028 0.000 2.545 284 I HA 0.647 4.820 4.170 0.006 0.000 0.292 284 I C 0.554 176.656 176.117 -0.025 0.000 1.040 284 I CA -0.393 60.844 61.300 -0.105 0.000 1.068 284 I CB 2.402 40.256 38.000 -0.244 0.000 1.251 284 I HN 0.417 nan 8.210 nan 0.000 0.424 285 G N 3.255 112.038 108.800 -0.028 0.000 2.766 285 G HA2 0.902 4.865 3.960 0.006 0.000 0.288 285 G HA3 0.902 4.865 3.960 0.006 0.000 0.288 285 G C -1.861 173.081 174.900 0.072 0.000 1.408 285 G CA -0.577 44.564 45.100 0.069 0.000 0.852 285 G HN 0.816 nan 8.290 nan 0.000 0.487 286 A N -0.514 122.438 122.820 0.219 0.000 2.593 286 A HA 0.857 5.180 4.320 0.006 0.000 0.290 286 A C -0.912 176.852 177.584 0.300 0.000 1.126 286 A CA -0.754 51.416 52.037 0.222 0.000 0.695 286 A CB 1.635 20.749 19.000 0.190 0.000 1.290 286 A HN 0.564 nan 8.150 nan 0.000 0.414 287 K N 0.339 120.875 120.400 0.226 0.000 2.164 287 K HA 0.704 5.028 4.320 0.006 0.000 0.258 287 K C -1.361 175.366 176.600 0.212 0.000 0.951 287 K CA -0.277 56.114 56.287 0.174 0.000 0.844 287 K CB 2.043 34.596 32.500 0.088 0.000 1.099 287 K HN 0.540 nan 8.250 nan 0.000 0.435 288 I N 2.097 122.753 120.570 0.144 0.000 2.406 288 I HA 0.272 4.446 4.170 0.006 0.000 0.290 288 I C 0.017 176.156 176.117 0.037 0.000 0.999 288 I CA -0.754 60.633 61.300 0.145 0.000 1.124 288 I CB 1.894 39.929 38.000 0.058 0.000 1.289 288 I HN 0.697 nan 8.210 nan 0.000 0.441 289 A N 4.146 127.076 122.820 0.183 0.000 2.366 289 A HA 0.597 4.920 4.320 0.006 0.000 0.249 289 A C 0.596 178.126 177.584 -0.090 0.000 1.084 289 A CA -0.227 51.875 52.037 0.108 0.000 0.794 289 A CB 0.321 19.526 19.000 0.341 0.000 1.034 289 A HN 0.887 nan 8.150 nan 0.000 0.491 290 G N 0.408 109.089 108.800 -0.198 0.000 3.288 290 G HA2 0.470 4.433 3.960 0.006 0.000 0.337 290 G HA3 0.470 4.433 3.960 0.006 0.000 0.337 290 G C -0.475 174.480 174.900 0.091 0.000 1.142 290 G CA -0.206 44.765 45.100 -0.215 0.000 1.304 290 G HN 0.618 nan 8.290 nan 0.000 0.475 291 V N 5.027 124.958 119.914 0.028 0.000 2.223 291 V HA 0.058 4.181 4.120 0.006 0.000 0.249 291 V C 1.365 177.250 176.094 -0.348 0.000 1.233 291 V CA -0.417 61.585 62.300 -0.496 0.000 1.131 291 V CB -0.735 30.843 31.823 -0.409 0.000 1.298 291 V HN 0.864 nan 8.190 nan 0.000 0.498 292 H N 1.837 120.859 119.070 -0.080 0.000 2.548 292 H HA 0.017 4.576 4.556 0.005 0.000 0.265 292 H C 0.511 176.009 175.328 0.282 0.000 0.969 292 H CA -0.490 55.660 56.048 0.170 0.000 1.155 292 H CB 0.020 29.913 29.762 0.219 0.000 1.394 292 H HN 0.674 nan 8.280 nan 0.000 0.570 293 W N 1.213 122.410 121.300 -0.172 0.000 2.303 293 W HA 0.402 5.066 4.660 0.006 0.000 0.334 293 W C 0.155 176.703 176.519 0.048 0.000 1.197 293 W CA -1.028 56.298 57.345 -0.031 0.000 1.262 293 W CB 0.898 30.247 29.460 -0.186 0.000 1.153 293 W HN -0.123 nan 8.180 nan 0.000 0.596 294 Q N 0.205 120.161 119.800 0.260 0.000 2.460 294 Q HA -0.349 3.994 4.340 0.006 0.000 0.248 294 Q C 0.579 176.590 176.000 0.019 0.000 0.847 294 Q CA 1.633 57.521 55.803 0.140 0.000 1.214 294 Q CB -2.886 25.883 28.738 0.051 0.000 1.523 294 Q HN 0.923 nan 8.270 nan 0.000 0.602 295 Y N 2.334 122.615 120.300 -0.031 0.000 2.114 295 Y HA -0.161 4.392 4.550 0.005 0.000 0.284 295 Y C 1.723 177.403 175.900 -0.366 0.000 1.143 295 Y CA 2.427 60.435 58.100 -0.154 0.000 1.135 295 Y CB 0.113 38.599 38.460 0.043 0.000 0.980 295 Y HN 0.467 nan 8.280 nan 0.000 0.499 296 N N 0.169 118.927 118.700 0.097 0.000 2.321 296 N HA 0.001 4.744 4.740 0.006 0.000 0.242 296 N C -1.006 174.301 175.510 -0.339 0.000 1.141 296 N CA -0.137 52.882 53.050 -0.052 0.000 0.864 296 N CB -1.155 37.440 38.487 0.179 0.000 1.100 296 N HN 0.405 nan 8.380 nan 0.000 0.510 297 N N 2.437 120.824 118.700 -0.521 0.000 2.438 297 N HA 0.055 4.798 4.740 0.006 0.000 0.267 297 N C -1.198 173.997 175.510 -0.526 0.000 1.222 297 N CA -1.261 51.208 53.050 -0.968 0.000 0.930 297 N CB 1.369 39.556 38.487 -0.499 0.000 1.083 297 N HN 0.019 nan 8.380 nan 0.000 0.476 298 P HA -0.132 nan 4.420 nan 0.000 0.218 298 P C 0.775 178.003 177.300 -0.121 0.000 1.149 298 P CA 1.388 64.367 63.100 -0.203 0.000 0.817 298 P CB 0.220 31.844 31.700 -0.126 0.000 0.785 299 T N 1.128 115.612 114.554 -0.117 0.000 2.851 299 T HA 0.026 4.379 4.350 0.006 0.000 0.262 299 T C 1.383 176.061 174.700 -0.036 0.000 1.043 299 T CA 1.008 63.085 62.100 -0.039 0.000 1.140 299 T CB -0.395 68.474 68.868 0.002 0.000 0.872 299 T HN 0.266 nan 8.240 nan 0.000 0.446 300 I N -0.033 120.486 120.570 -0.085 0.000 2.862 300 I HA 0.399 4.572 4.170 0.006 0.000 0.285 300 I C -2.987 173.025 176.117 -0.174 0.000 1.339 300 I CA -2.775 58.471 61.300 -0.090 0.000 1.002 300 I CB 1.339 39.316 38.000 -0.037 0.000 1.618 300 I HN -0.197 nan 8.210 nan 0.000 0.593 301 P HA -0.116 nan 4.420 nan 0.000 0.261 301 P C 0.001 177.129 177.300 -0.286 0.000 1.173 301 P CA 0.883 63.797 63.100 -0.309 0.000 0.760 301 P CB 0.108 31.674 31.700 -0.225 0.000 0.783 302 H N 1.194 120.115 119.070 -0.250 0.000 2.690 302 H HA -0.159 4.400 4.556 0.005 0.000 0.309 302 H C 1.590 176.806 175.328 -0.188 0.000 1.138 302 H CA 1.025 56.930 56.048 -0.238 0.000 1.142 302 H CB -2.097 27.505 29.762 -0.268 0.000 1.410 302 H HN 0.738 nan 8.280 nan 0.000 0.409 303 G N -0.526 108.203 108.800 -0.119 0.000 2.586 303 G HA2 0.053 4.016 3.960 0.006 0.000 0.215 303 G HA3 0.053 4.016 3.960 0.006 0.000 0.215 303 G C 1.475 176.310 174.900 -0.109 0.000 1.128 303 G CA 0.870 45.915 45.100 -0.092 0.000 0.774 303 G HN 0.595 nan 8.290 nan 0.000 0.543 304 A N 0.143 122.858 122.820 -0.174 0.000 2.013 304 A HA 0.349 4.672 4.320 0.006 0.000 0.204 304 A C 1.947 179.385 177.584 -0.244 0.000 1.262 304 A CA 0.944 52.807 52.037 -0.291 0.000 0.800 304 A CB 0.159 18.672 19.000 -0.812 0.000 0.909 304 A HN 0.299 nan 8.150 nan 0.000 0.472 305 E N 0.739 120.850 120.200 -0.149 0.000 2.047 305 E HA -0.167 4.186 4.350 0.006 0.000 0.191 305 E C 1.866 178.468 176.600 0.004 0.000 0.987 305 E CA 1.444 57.851 56.400 0.012 0.000 0.799 305 E CB -0.144 29.653 29.700 0.161 0.000 0.752 305 E HN 0.512 nan 8.360 nan 0.000 0.449 306 K N 0.116 120.517 120.400 0.001 0.000 2.032 306 K HA -0.145 4.178 4.320 0.006 0.000 0.209 306 K C -0.724 175.909 176.600 0.055 0.000 1.048 306 K CA 1.569 57.901 56.287 0.075 0.000 0.927 306 K CB -0.946 31.637 32.500 0.137 0.000 0.712 306 K HN 0.086 nan 8.250 nan 0.000 0.441 307 P HA -0.131 nan 4.420 nan 0.000 0.218 307 P C 0.776 178.077 177.300 0.001 0.000 1.149 307 P CA 1.371 64.141 63.100 -0.551 0.000 0.817 307 P CB 0.051 31.355 31.700 -0.659 0.000 0.785 308 A N -1.039 121.766 122.820 -0.024 0.000 2.168 308 A HA 0.298 4.621 4.320 0.006 0.000 0.215 308 A C 1.770 179.256 177.584 -0.163 0.000 1.152 308 A CA 1.338 53.331 52.037 -0.073 0.000 0.716 308 A CB -1.237 17.663 19.000 -0.165 0.000 0.794 308 A HN 0.274 nan 8.150 nan 0.000 0.465 309 G N -3.088 105.716 108.800 0.007 0.000 2.184 309 G HA2 -0.188 3.775 3.960 0.006 0.000 0.206 309 G HA3 -0.188 3.775 3.960 0.006 0.000 0.206 309 G C -0.265 174.626 174.900 -0.015 0.000 0.995 309 G CA 0.026 45.130 45.100 0.006 0.000 0.651 309 G HN 0.345 nan 8.290 nan 0.000 0.511 310 Y N 1.302 121.621 120.300 0.033 0.000 2.594 310 Y HA 0.591 5.144 4.550 0.006 0.000 0.342 310 Y C 0.987 176.708 175.900 -0.299 0.000 1.010 310 Y CA -1.299 56.694 58.100 -0.179 0.000 1.270 310 Y CB 0.895 39.254 38.460 -0.169 0.000 1.125 310 Y HN 0.202 nan 8.280 nan 0.000 0.513 311 N N 0.978 119.614 118.700 -0.106 0.000 2.516 311 N HA -0.041 4.703 4.740 0.006 0.000 0.197 311 N C -0.803 174.572 175.510 -0.224 0.000 1.064 311 N CA 0.513 53.482 53.050 -0.135 0.000 0.866 311 N CB 0.716 39.204 38.487 0.002 0.000 1.255 311 N HN 0.449 nan 8.380 nan 0.000 0.447 312 D N -0.333 119.952 120.400 -0.192 0.000 2.402 312 D HA 0.101 4.744 4.640 0.006 0.000 0.252 312 D C -0.121 176.144 176.300 -0.058 0.000 1.294 312 D CA -0.423 53.517 54.000 -0.099 0.000 0.948 312 D CB 0.206 41.011 40.800 0.009 0.000 1.202 312 D HN 0.052 nan 8.370 nan 0.000 0.561 313 Y N 1.571 121.896 120.300 0.042 0.000 2.293 313 Y HA -0.145 4.408 4.550 0.005 0.000 0.291 313 Y C 2.609 178.525 175.900 0.027 0.000 1.137 313 Y CA 1.020 59.125 58.100 0.008 0.000 1.202 313 Y CB -0.315 38.111 38.460 -0.056 0.000 0.990 313 Y HN 0.353 nan 8.280 nan 0.000 0.537 314 S N -1.066 114.747 115.700 0.190 0.000 2.356 314 S HA -0.257 4.217 4.470 0.006 0.000 0.223 314 S C 2.186 176.866 174.600 0.134 0.000 1.032 314 S CA 1.443 59.722 58.200 0.131 0.000 1.005 314 S CB -0.513 62.755 63.200 0.114 0.000 0.867 314 S HN 0.580 nan 8.310 nan 0.000 0.449 315 H N 0.760 119.878 119.070 0.080 0.000 2.387 315 H HA 0.024 4.584 4.556 0.005 0.000 0.299 315 H C 2.253 177.646 175.328 0.108 0.000 1.090 315 H CA 1.480 57.578 56.048 0.084 0.000 1.332 315 H CB -0.431 29.374 29.762 0.073 0.000 1.386 315 H HN 0.355 nan 8.280 nan 0.000 0.516 316 L N 0.441 121.822 121.223 0.263 0.000 2.027 316 L HA -0.170 4.174 4.340 0.006 0.000 0.206 316 L C 2.485 179.520 176.870 0.274 0.000 1.074 316 L CA 0.966 55.965 54.840 0.265 0.000 0.745 316 L CB -0.333 41.868 42.059 0.237 0.000 0.898 316 L HN 0.276 nan 8.230 nan 0.000 0.433 317 L N -0.579 120.746 121.223 0.170 0.000 2.141 317 L HA -0.233 4.111 4.340 0.006 0.000 0.209 317 L C 2.147 179.121 176.870 0.173 0.000 1.094 317 L CA 0.881 55.794 54.840 0.122 0.000 0.763 317 L CB -0.658 41.400 42.059 -0.002 0.000 0.908 317 L HN 0.293 nan 8.230 nan 0.000 0.437 318 D N 0.447 120.902 120.400 0.092 0.000 2.182 318 D HA -0.172 4.471 4.640 0.006 0.000 0.201 318 D C 2.214 178.554 176.300 0.068 0.000 0.986 318 D CA 1.437 55.457 54.000 0.033 0.000 0.847 318 D CB 0.069 40.814 40.800 -0.092 0.000 0.942 318 D HN 0.334 nan 8.370 nan 0.000 0.467 319 A N 0.144 123.035 122.820 0.118 0.000 1.933 319 A HA -0.150 4.173 4.320 0.006 0.000 0.218 319 A C 2.005 179.639 177.584 0.082 0.000 1.175 319 A CA 0.867 52.959 52.037 0.092 0.000 0.628 319 A CB -0.807 18.261 19.000 0.113 0.000 0.814 319 A HN 0.105 nan 8.150 nan 0.000 0.444 320 F N 0.053 120.023 119.950 0.033 0.000 2.113 320 F HA -0.093 4.437 4.527 0.005 0.000 0.297 320 F C 2.299 178.119 175.800 0.033 0.000 1.103 320 F CA 1.922 59.947 58.000 0.040 0.000 1.248 320 F CB -0.268 38.758 39.000 0.043 0.000 0.999 320 F HN 0.175 nan 8.300 nan 0.000 0.475 321 K N -0.239 120.288 120.400 0.211 0.000 2.063 321 K HA -0.205 4.119 4.320 0.006 0.000 0.208 321 K C 2.502 179.139 176.600 0.063 0.000 1.048 321 K CA 1.536 57.891 56.287 0.114 0.000 0.928 321 K CB -0.390 32.155 32.500 0.075 0.000 0.713 321 K HN 0.187 nan 8.250 nan 0.000 0.442 322 S N -0.186 115.542 115.700 0.046 0.000 2.368 322 S HA -0.110 4.363 4.470 0.006 0.000 0.225 322 S C 1.848 176.446 174.600 -0.002 0.000 1.030 322 S CA 1.292 59.500 58.200 0.013 0.000 0.999 322 S CB -0.261 62.943 63.200 0.006 0.000 0.844 322 S HN 0.461 nan 8.310 nan 0.000 0.459 323 A N 0.222 123.038 122.820 -0.008 0.000 2.208 323 A HA 0.301 4.624 4.320 0.006 0.000 0.209 323 A C 0.739 178.352 177.584 0.047 0.000 1.161 323 A CA 0.406 52.436 52.037 -0.011 0.000 0.782 323 A CB -0.414 18.538 19.000 -0.080 0.000 0.816 323 A HN 0.615 nan 8.150 nan 0.000 0.477 324 K N -1.157 119.276 120.400 0.055 0.000 3.239 324 K HA -0.134 4.190 4.320 0.006 0.000 0.270 324 K C -1.158 175.589 176.600 0.245 0.000 1.049 324 K CA 0.533 56.883 56.287 0.104 0.000 0.769 324 K CB -1.918 30.550 32.500 -0.052 0.000 1.305 324 K HN 0.503 nan 8.250 nan 0.000 0.469 325 L N 0.779 122.106 121.223 0.174 0.000 2.365 325 L HA 0.403 4.746 4.340 0.006 0.000 0.273 325 L C 0.321 177.359 176.870 0.279 0.000 1.000 325 L CA -1.175 53.768 54.840 0.172 0.000 0.819 325 L CB 1.635 43.700 42.059 0.010 0.000 1.284 325 L HN 0.032 nan 8.230 nan 0.000 0.418 326 D N 1.142 121.673 120.400 0.219 0.000 2.354 326 D HA 0.290 4.933 4.640 0.006 0.000 0.247 326 D C -0.451 176.001 176.300 0.253 0.000 1.138 326 D CA -0.134 53.981 54.000 0.192 0.000 0.958 326 D CB 2.462 43.335 40.800 0.123 0.000 1.144 326 D HN 0.085 nan 8.370 nan 0.000 0.458 327 V N 1.578 121.558 119.914 0.111 0.000 2.483 327 V HA 0.367 4.490 4.120 0.006 0.000 0.295 327 V C -0.819 175.311 176.094 0.060 0.000 1.035 327 V CA -0.627 61.666 62.300 -0.012 0.000 0.896 327 V CB 1.627 33.272 31.823 -0.297 0.000 0.986 327 V HN 0.430 nan 8.190 nan 0.000 0.447 328 N N 5.366 124.128 118.700 0.103 0.000 2.483 328 N HA 0.303 5.046 4.740 0.006 0.000 0.267 328 N C -1.551 174.080 175.510 0.201 0.000 0.998 328 N CA -0.338 52.809 53.050 0.163 0.000 0.918 328 N CB 1.316 39.880 38.487 0.128 0.000 1.215 328 N HN 0.574 nan 8.380 nan 0.000 0.500 329 F N 2.713 122.718 119.950 0.091 0.000 2.411 329 F HA 0.291 4.822 4.527 0.006 0.000 0.355 329 F C 1.677 177.542 175.800 0.107 0.000 1.117 329 F CA -0.257 57.786 58.000 0.072 0.000 1.139 329 F CB 0.950 40.002 39.000 0.087 0.000 1.120 329 F HN 0.410 nan 8.300 nan 0.000 0.493 330 T N 3.680 118.033 114.554 -0.335 0.000 2.881 330 T HA -0.145 4.208 4.350 0.006 0.000 0.270 330 T C 0.540 175.150 174.700 -0.149 0.000 1.068 330 T CA 1.070 63.050 62.100 -0.201 0.000 1.131 330 T CB -0.317 68.449 68.868 -0.170 0.000 0.871 330 T HN 0.547 nan 8.240 nan 0.000 0.479 331 C N 0.611 119.751 119.300 -0.266 0.000 2.417 331 C HA 0.724 5.187 4.460 0.006 0.000 0.324 331 C C 0.466 175.521 174.990 0.107 0.000 1.240 331 C CA -0.754 58.235 59.018 -0.049 0.000 1.632 331 C CB 0.323 28.024 27.740 -0.065 0.000 2.241 331 C HN 0.425 nan 8.230 nan 0.000 0.499 332 L N 3.256 124.518 121.223 0.065 0.000 3.481 332 L HA 0.247 4.591 4.340 0.006 0.000 0.338 332 L C 2.182 179.007 176.870 -0.074 0.000 1.039 332 L CA 0.417 55.253 54.840 -0.006 0.000 1.313 332 L CB -0.231 41.800 42.059 -0.046 0.000 2.046 332 L HN 0.795 nan 8.230 nan 0.000 0.609 333 E N 0.474 120.653 120.200 -0.036 0.000 2.442 333 E HA 0.031 4.384 4.350 0.006 0.000 0.195 333 E C 0.616 177.169 176.600 -0.078 0.000 1.030 333 E CA 0.290 56.652 56.400 -0.063 0.000 0.869 333 E CB 0.121 29.806 29.700 -0.026 0.000 0.857 333 E HN 0.363 nan 8.360 nan 0.000 0.505 334 M N 1.451 120.997 119.600 -0.089 0.000 2.227 334 M HA 0.233 4.717 4.480 0.006 0.000 0.316 334 M C 0.437 176.681 176.300 -0.093 0.000 1.144 334 M CA -0.192 55.042 55.300 -0.110 0.000 1.121 334 M CB 1.399 33.887 32.600 -0.186 0.000 1.440 334 M HN -0.069 nan 8.290 nan 0.000 0.473 335 T N -2.998 111.509 114.554 -0.079 0.000 2.942 335 T HA 0.440 4.793 4.350 0.006 0.000 0.289 335 T C -0.654 174.018 174.700 -0.047 0.000 1.044 335 T CA -1.206 60.862 62.100 -0.054 0.000 1.023 335 T CB 1.283 70.132 68.868 -0.032 0.000 1.123 335 T HN 0.458 nan 8.240 nan 0.000 0.512 336 D N 0.822 121.201 120.400 -0.034 0.000 2.372 336 D HA 0.339 4.982 4.640 0.006 0.000 0.243 336 D C 0.664 176.969 176.300 0.009 0.000 1.121 336 D CA -0.258 53.731 54.000 -0.019 0.000 0.898 336 D CB 1.674 42.460 40.800 -0.023 0.000 1.202 336 D HN 0.632 nan 8.370 nan 0.000 0.428 337 K N -0.103 120.318 120.400 0.033 0.000 2.524 337 K HA 0.223 4.546 4.320 0.006 0.000 0.210 337 K C 1.027 177.665 176.600 0.063 0.000 1.340 337 K CA 0.149 56.462 56.287 0.042 0.000 0.880 337 K CB 0.318 32.846 32.500 0.047 0.000 1.616 337 K HN 0.482 nan 8.250 nan 0.000 0.457 338 G N 2.556 111.415 108.800 0.100 0.000 2.203 338 G HA2 -0.274 3.690 3.960 0.006 0.000 0.263 338 G HA3 -0.274 3.690 3.960 0.006 0.000 0.263 338 G C -0.050 174.942 174.900 0.154 0.000 1.012 338 G CA 0.748 45.951 45.100 0.171 0.000 0.749 338 G HN 0.422 nan 8.290 nan 0.000 0.512 339 S N -1.244 114.448 115.700 -0.013 0.000 2.621 339 S HA 0.681 5.154 4.470 0.006 0.000 0.302 339 S C -0.083 174.207 174.600 -0.516 0.000 1.093 339 S CA -0.942 57.180 58.200 -0.129 0.000 1.017 339 S CB 2.061 65.238 63.200 -0.040 0.000 1.077 339 S HN 1.131 nan 8.310 nan 0.000 0.517 340 Y N 3.207 123.089 120.300 -0.697 0.000 2.702 340 Y HA 0.286 4.839 4.550 0.005 0.000 0.336 340 Y C -1.495 174.173 175.900 -0.387 0.000 1.235 340 Y CA -0.828 56.809 58.100 -0.772 0.000 1.492 340 Y CB 0.769 39.042 38.460 -0.311 0.000 1.308 340 Y HN 0.573 nan 8.280 nan 0.000 0.589 341 P HA 0.117 nan 4.420 nan 0.000 0.275 341 P C -0.029 176.899 177.300 -0.620 0.000 1.310 341 P CA 0.457 62.803 63.100 -1.256 0.000 0.904 341 P CB 0.692 31.561 31.700 -1.384 0.000 1.381 342 E N -0.746 119.192 120.200 -0.436 0.000 2.230 342 E HA -0.038 4.316 4.350 0.006 0.000 0.192 342 E C -0.177 176.455 176.600 0.055 0.000 0.987 342 E CA 0.189 56.470 56.400 -0.198 0.000 0.841 342 E CB -0.948 28.678 29.700 -0.123 0.000 0.783 342 E HN 0.071 nan 8.360 nan 0.000 0.481 343 Y N 0.662 120.986 120.300 0.039 0.000 3.001 343 Y HA -0.259 4.294 4.550 0.006 0.000 0.207 343 Y C 0.095 176.096 175.900 0.168 0.000 1.231 343 Y CA 0.507 58.664 58.100 0.096 0.000 1.024 343 Y CB -2.192 36.313 38.460 0.075 0.000 1.267 343 Y HN -0.079 nan 8.280 nan 0.000 0.501 344 S N 1.534 117.403 115.700 0.281 0.000 2.475 344 S HA 0.687 5.160 4.470 0.006 0.000 0.281 344 S C 0.229 174.948 174.600 0.199 0.000 1.198 344 S CA -0.749 57.665 58.200 0.357 0.000 1.063 344 S CB 0.318 63.807 63.200 0.482 0.000 0.972 344 S HN 0.301 nan 8.310 nan 0.000 0.486 345 M N 6.615 126.275 119.600 0.099 0.000 3.053 345 M HA 0.281 4.764 4.480 0.006 0.000 0.293 345 M C -2.443 173.738 176.300 -0.197 0.000 1.470 345 M CA -1.856 53.346 55.300 -0.162 0.000 0.582 345 M CB 0.425 32.720 32.600 -0.509 0.000 1.435 345 M HN 0.336 nan 8.290 nan 0.000 0.451 346 P HA -0.110 nan 4.420 nan 0.000 0.216 346 P C 1.548 178.814 177.300 -0.057 0.000 1.153 346 P CA 1.362 64.433 63.100 -0.048 0.000 0.848 346 P CB 0.378 31.942 31.700 -0.227 0.000 0.787 347 K N -0.803 119.541 120.400 -0.093 0.000 2.057 347 K HA -0.080 4.244 4.320 0.006 0.000 0.206 347 K C 1.831 178.357 176.600 -0.124 0.000 1.050 347 K CA 1.655 57.884 56.287 -0.096 0.000 0.935 347 K CB -0.564 31.890 32.500 -0.077 0.000 0.715 347 K HN -0.009 nan 8.250 nan 0.000 0.439 348 T N 1.915 116.382 114.554 -0.145 0.000 2.746 348 T HA -0.156 4.197 4.350 0.006 0.000 0.267 348 T C 1.648 176.259 174.700 -0.149 0.000 1.039 348 T CA 1.209 63.224 62.100 -0.141 0.000 1.142 348 T CB -0.196 68.560 68.868 -0.187 0.000 0.866 348 T HN 0.130 nan 8.240 nan 0.000 0.444 349 L N 1.359 122.469 121.223 -0.189 0.000 2.012 349 L HA -0.056 4.288 4.340 0.006 0.000 0.210 349 L C 2.471 179.208 176.870 -0.221 0.000 1.073 349 L CA 1.543 56.326 54.840 -0.095 0.000 0.748 349 L CB -0.787 41.311 42.059 0.065 0.000 0.891 349 L HN 0.085 nan 8.230 nan 0.000 0.431 350 V N -0.538 119.286 119.914 -0.150 0.000 2.343 350 V HA -0.344 3.780 4.120 0.006 0.000 0.247 350 V C 2.547 178.417 176.094 -0.374 0.000 1.051 350 V CA 2.044 64.173 62.300 -0.284 0.000 1.036 350 V CB -0.748 31.041 31.823 -0.056 0.000 0.654 350 V HN 0.558 nan 8.190 nan 0.000 0.451 351 Q N -0.154 119.450 119.800 -0.326 0.000 2.096 351 Q HA -0.258 4.085 4.340 0.006 0.000 0.204 351 Q C 2.222 178.118 176.000 -0.173 0.000 0.982 351 Q CA 1.962 57.559 55.803 -0.342 0.000 0.850 351 Q CB -0.312 28.311 28.738 -0.192 0.000 0.901 351 Q HN 0.692 nan 8.270 nan 0.000 0.422 352 N N 0.420 119.017 118.700 -0.171 0.000 2.080 352 N HA -0.140 4.603 4.740 0.006 0.000 0.189 352 N C 1.571 176.939 175.510 -0.237 0.000 1.036 352 N CA 1.102 54.073 53.050 -0.132 0.000 0.846 352 N CB -0.011 38.425 38.487 -0.085 0.000 1.015 352 N HN 0.097 nan 8.380 nan 0.000 0.423 353 I N 0.928 121.224 120.570 -0.456 0.000 2.226 353 I HA -0.186 3.987 4.170 0.006 0.000 0.245 353 I C 2.288 178.165 176.117 -0.399 0.000 1.100 353 I CA 1.187 62.147 61.300 -0.567 0.000 1.374 353 I CB -1.807 35.540 38.000 -1.089 0.000 1.057 353 I HN 0.186 nan 8.210 nan 0.000 0.413 354 A N 0.675 123.281 122.820 -0.355 0.000 1.865 354 A HA -0.217 4.106 4.320 0.006 0.000 0.217 354 A C 2.458 179.977 177.584 -0.107 0.000 1.191 354 A CA 2.624 54.513 52.037 -0.248 0.000 0.623 354 A CB -1.193 17.739 19.000 -0.114 0.000 0.826 354 A HN 0.417 nan 8.150 nan 0.000 0.444 355 T N 0.721 115.264 114.554 -0.017 0.000 2.635 355 T HA -0.169 4.184 4.350 0.006 0.000 0.267 355 T C 1.846 176.531 174.700 -0.026 0.000 1.040 355 T CA 1.652 63.767 62.100 0.025 0.000 1.156 355 T CB -0.532 68.371 68.868 0.057 0.000 0.863 355 T HN 0.363 nan 8.240 nan 0.000 0.430 356 L N 0.728 121.916 121.223 -0.058 0.000 2.012 356 L HA -0.175 4.168 4.340 0.006 0.000 0.210 356 L C 3.093 179.924 176.870 -0.065 0.000 1.073 356 L CA 1.488 56.298 54.840 -0.049 0.000 0.748 356 L CB -0.775 41.250 42.059 -0.056 0.000 0.891 356 L HN 0.274 nan 8.230 nan 0.000 0.431 357 A N 0.045 122.794 122.820 -0.118 0.000 1.902 357 A HA -0.213 4.110 4.320 0.006 0.000 0.217 357 A C 2.075 179.607 177.584 -0.087 0.000 1.181 357 A CA 1.901 53.864 52.037 -0.123 0.000 0.623 357 A CB -0.581 18.297 19.000 -0.202 0.000 0.818 357 A HN 0.475 nan 8.150 nan 0.000 0.443 358 N N -0.034 118.616 118.700 -0.083 0.000 2.142 358 N HA -0.141 4.602 4.740 0.006 0.000 0.186 358 N C 1.657 177.153 175.510 -0.025 0.000 1.023 358 N CA 1.559 54.578 53.050 -0.052 0.000 0.852 358 N CB -0.408 38.056 38.487 -0.038 0.000 0.998 358 N HN 0.664 nan 8.380 nan 0.000 0.424 359 E N 1.027 121.217 120.200 -0.017 0.000 2.077 359 E HA -0.120 4.233 4.350 0.006 0.000 0.193 359 E C 1.422 178.022 176.600 -0.001 0.000 0.989 359 E CA 0.991 57.390 56.400 -0.002 0.000 0.800 359 E CB -0.042 29.661 29.700 0.005 0.000 0.746 359 E HN 0.377 nan 8.360 nan 0.000 0.452 360 K N -0.345 120.051 120.400 -0.006 0.000 2.486 360 K HA 0.048 4.371 4.320 0.006 0.000 0.194 360 K C 0.838 177.441 176.600 0.004 0.000 1.033 360 K CA 0.470 56.758 56.287 0.002 0.000 1.004 360 K CB 0.410 32.913 32.500 0.005 0.000 0.798 360 K HN 0.223 nan 8.250 nan 0.000 0.495 361 G N 2.255 111.053 108.800 -0.005 0.000 2.256 361 G HA2 -0.252 3.712 3.960 0.006 0.000 0.272 361 G HA3 -0.252 3.712 3.960 0.006 0.000 0.272 361 G C -0.144 174.759 174.900 0.004 0.000 1.076 361 G CA -0.204 44.895 45.100 -0.001 0.000 0.882 361 G HN 0.244 nan 8.290 nan 0.000 0.497 362 I N 0.330 120.894 120.570 -0.010 0.000 2.336 362 I HA 0.292 4.465 4.170 0.006 0.000 0.292 362 I C 1.054 177.159 176.117 -0.020 0.000 0.991 362 I CA -1.204 60.097 61.300 0.002 0.000 1.227 362 I CB 1.779 39.778 38.000 -0.003 0.000 1.366 362 I HN -0.090 nan 8.210 nan 0.000 0.466 363 V N 7.082 127.004 119.914 0.014 0.000 2.509 363 V HA -0.080 4.043 4.120 0.006 0.000 0.297 363 V C 0.092 176.179 176.094 -0.012 0.000 1.014 363 V CA 0.237 62.545 62.300 0.014 0.000 1.127 363 V CB 0.560 32.415 31.823 0.054 0.000 0.925 363 V HN 0.351 nan 8.190 nan 0.000 0.480 364 L N 7.332 128.513 121.223 -0.070 0.000 2.307 364 L HA 0.595 4.939 4.340 0.006 0.000 0.284 364 L C -0.057 176.831 176.870 0.031 0.000 1.023 364 L CA 0.309 55.059 54.840 -0.150 0.000 0.810 364 L CB 1.275 43.037 42.059 -0.494 0.000 1.231 364 L HN 0.646 nan 8.230 nan 0.000 0.423 365 N N 2.875 121.686 118.700 0.185 0.000 2.312 365 N HA 0.813 5.556 4.740 0.006 0.000 0.296 365 N C -0.754 175.071 175.510 0.525 0.000 1.193 365 N CA -0.473 52.807 53.050 0.383 0.000 0.773 365 N CB 2.293 40.944 38.487 0.274 0.000 1.435 365 N HN 0.743 nan 8.380 nan 0.000 0.484 366 G N -0.347 108.764 108.800 0.519 0.000 2.695 366 G HA2 0.660 4.623 3.960 0.006 0.000 0.290 366 G HA3 0.660 4.623 3.960 0.006 0.000 0.290 366 G C -1.407 173.619 174.900 0.210 0.000 1.410 366 G CA -0.450 44.904 45.100 0.422 0.000 0.844 366 G HN 0.487 nan 8.290 nan 0.000 0.478 367 E N -0.474 119.822 120.200 0.160 0.000 2.449 367 E HA 0.266 4.620 4.350 0.006 0.000 0.278 367 E C -1.020 175.690 176.600 0.183 0.000 0.992 367 E CA -1.092 55.287 56.400 -0.034 0.000 0.807 367 E CB 2.014 31.673 29.700 -0.068 0.000 1.350 367 E HN 0.614 nan 8.360 nan 0.000 0.462 368 N N 0.176 118.974 118.700 0.165 0.000 2.473 368 N HA 0.294 5.038 4.740 0.006 0.000 0.291 368 N C 0.084 175.638 175.510 0.073 0.000 1.083 368 N CA -0.167 52.996 53.050 0.190 0.000 0.951 368 N CB 1.893 40.538 38.487 0.263 0.000 1.164 368 N HN 0.522 nan 8.380 nan 0.000 0.480 369 A N 1.499 124.344 122.820 0.041 0.000 1.898 369 A HA 0.096 4.420 4.320 0.006 0.000 0.214 369 A C 0.605 178.198 177.584 0.015 0.000 1.183 369 A CA 0.958 53.009 52.037 0.024 0.000 0.622 369 A CB -0.166 18.847 19.000 0.022 0.000 0.824 369 A HN 0.544 nan 8.150 nan 0.000 0.444 370 L N -1.376 119.848 121.223 0.002 0.000 2.303 370 L HA 0.466 4.810 4.340 0.006 0.000 0.266 370 L C 0.427 177.300 176.870 0.005 0.000 1.011 370 L CA -0.340 54.494 54.840 -0.010 0.000 0.818 370 L CB 1.480 43.514 42.059 -0.043 0.000 1.326 370 L HN 0.002 nan 8.230 nan 0.000 0.435 371 S N 1.108 116.810 115.700 0.003 0.000 2.558 371 S HA 0.342 4.815 4.470 0.006 0.000 0.288 371 S C -0.021 174.570 174.600 -0.015 0.000 1.318 371 S CA -0.031 58.175 58.200 0.010 0.000 1.056 371 S CB -0.139 63.068 63.200 0.011 0.000 0.853 371 S HN 0.285 nan 8.310 nan 0.000 0.505 372 I N 2.416 122.973 120.570 -0.023 0.000 2.312 372 I HA 0.336 4.509 4.170 0.006 0.000 0.290 372 I C 1.139 177.175 176.117 -0.134 0.000 1.008 372 I CA -0.263 60.961 61.300 -0.126 0.000 1.226 372 I CB 1.359 39.209 38.000 -0.250 0.000 1.371 372 I HN 0.816 nan 8.210 nan 0.000 0.468 373 G N 5.215 113.943 108.800 -0.120 0.000 3.519 373 G HA2 0.065 4.029 3.960 0.006 0.000 0.269 373 G HA3 0.065 4.029 3.960 0.006 0.000 0.269 373 G C 0.056 174.906 174.900 -0.083 0.000 1.028 373 G CA -0.059 45.001 45.100 -0.068 0.000 0.809 373 G HN 0.569 nan 8.290 nan 0.000 0.521 374 N N 0.340 118.937 118.700 -0.170 0.000 2.324 374 N HA 0.064 4.808 4.740 0.006 0.000 0.285 374 N C 0.572 175.962 175.510 -0.199 0.000 1.076 374 N CA -0.376 52.598 53.050 -0.126 0.000 0.864 374 N CB 2.221 40.660 38.487 -0.080 0.000 1.632 374 N HN 0.051 nan 8.380 nan 0.000 0.478 375 E N 1.760 121.933 120.200 -0.045 0.000 2.130 375 E HA -0.293 4.060 4.350 0.006 0.000 0.196 375 E C 0.782 177.400 176.600 0.030 0.000 0.998 375 E CA 1.665 58.112 56.400 0.078 0.000 0.806 375 E CB 0.185 29.959 29.700 0.124 0.000 0.738 375 E HN 0.611 nan 8.360 nan 0.000 0.459 376 E N 0.921 121.111 120.200 -0.017 0.000 2.130 376 E HA -0.234 4.120 4.350 0.006 0.000 0.196 376 E C 1.720 178.294 176.600 -0.043 0.000 0.998 376 E CA 1.914 58.303 56.400 -0.018 0.000 0.806 376 E CB -0.122 29.564 29.700 -0.023 0.000 0.738 376 E HN 0.361 nan 8.360 nan 0.000 0.459 377 E N -1.234 118.900 120.200 -0.110 0.000 2.150 377 E HA -0.154 4.200 4.350 0.006 0.000 0.193 377 E C 1.724 178.279 176.600 -0.075 0.000 0.985 377 E CA 1.038 57.363 56.400 -0.125 0.000 0.814 377 E CB -0.268 29.319 29.700 -0.187 0.000 0.752 377 E HN 0.370 nan 8.360 nan 0.000 0.466 378 Y N 1.019 121.295 120.300 -0.041 0.000 2.224 378 Y HA -0.144 4.409 4.550 0.005 0.000 0.289 378 Y C 1.866 177.670 175.900 -0.159 0.000 1.146 378 Y CA 0.923 58.970 58.100 -0.089 0.000 1.182 378 Y CB -0.230 38.206 38.460 -0.041 0.000 0.983 378 Y HN -0.039 nan 8.280 nan 0.000 0.524 379 K N -0.261 120.171 120.400 0.053 0.000 2.097 379 K HA -0.128 4.195 4.320 0.006 0.000 0.205 379 K C 2.184 178.741 176.600 -0.072 0.000 1.050 379 K CA 0.982 57.259 56.287 -0.016 0.000 0.938 379 K CB -0.079 32.425 32.500 0.007 0.000 0.718 379 K HN 0.244 nan 8.250 nan 0.000 0.442 380 R N 0.636 121.091 120.500 -0.074 0.000 2.073 380 R HA -0.095 4.249 4.340 0.006 0.000 0.234 380 R C 2.367 178.552 176.300 -0.192 0.000 1.134 380 R CA 1.226 57.265 56.100 -0.102 0.000 0.952 380 R CB -0.954 29.294 30.300 -0.087 0.000 0.850 380 R HN 0.043 nan 8.270 nan 0.000 0.433 381 V N 1.701 121.468 119.914 -0.245 0.000 2.287 381 V HA -0.264 3.859 4.120 0.006 0.000 0.248 381 V C 2.679 178.406 176.094 -0.612 0.000 1.053 381 V CA 1.991 64.016 62.300 -0.458 0.000 1.027 381 V CB -0.951 30.511 31.823 -0.602 0.000 0.646 381 V HN 0.380 nan 8.190 nan 0.000 0.447 382 A N -0.245 122.272 122.820 -0.505 0.000 1.883 382 A HA -0.316 4.007 4.320 0.006 0.000 0.217 382 A C 2.308 179.646 177.584 -0.410 0.000 1.186 382 A CA 2.190 53.894 52.037 -0.556 0.000 0.624 382 A CB -0.637 18.259 19.000 -0.173 0.000 0.822 382 A HN 0.660 nan 8.150 nan 0.000 0.444 383 E N -1.062 119.000 120.200 -0.230 0.000 2.070 383 E HA -0.247 4.106 4.350 0.006 0.000 0.197 383 E C 1.989 178.476 176.600 -0.189 0.000 1.004 383 E CA 1.795 58.097 56.400 -0.162 0.000 0.805 383 E CB -0.182 29.480 29.700 -0.064 0.000 0.744 383 E HN 0.475 nan 8.360 nan 0.000 0.451 384 M N 0.380 119.835 119.600 -0.242 0.000 2.123 384 M HA -0.024 4.460 4.480 0.006 0.000 0.263 384 M C 2.488 178.641 176.300 -0.245 0.000 1.069 384 M CA 1.502 56.678 55.300 -0.208 0.000 1.133 384 M CB -1.337 31.047 32.600 -0.360 0.000 1.356 384 M HN 0.251 nan 8.290 nan 0.000 0.415 385 A N -0.047 122.381 122.820 -0.654 0.000 1.877 385 A HA -0.139 4.185 4.320 0.006 0.000 0.216 385 A C 1.794 179.162 177.584 -0.360 0.000 1.186 385 A CA 1.544 53.141 52.037 -0.734 0.000 0.620 385 A CB -0.889 17.420 19.000 -1.152 0.000 0.822 385 A HN 0.403 nan 8.150 nan 0.000 0.443 386 F N -0.416 119.405 119.950 -0.215 0.000 2.743 386 F HA 0.127 4.658 4.527 0.005 0.000 0.297 386 F C 1.562 177.253 175.800 -0.183 0.000 1.131 386 F CA 0.695 58.561 58.000 -0.223 0.000 1.426 386 F CB -0.640 38.169 39.000 -0.319 0.000 1.116 386 F HN 0.237 nan 8.300 nan 0.000 0.583 387 N N -2.196 116.470 118.700 -0.057 0.000 2.220 387 N HA 0.032 4.775 4.740 0.006 0.000 0.195 387 N C 0.082 175.415 175.510 -0.295 0.000 1.123 387 N CA 0.208 53.082 53.050 -0.293 0.000 0.874 387 N CB 0.129 38.081 38.487 -0.891 0.000 0.995 387 N HN 0.102 nan 8.380 nan 0.000 0.498 388 Y N 0.370 120.701 120.300 0.050 0.000 2.706 388 Y HA 0.331 4.885 4.550 0.005 0.000 0.255 388 Y C 0.332 176.255 175.900 0.037 0.000 1.163 388 Y CA -0.687 57.469 58.100 0.094 0.000 1.174 388 Y CB -0.354 38.219 38.460 0.188 0.000 1.200 388 Y HN 0.031 nan 8.280 nan 0.000 0.544 389 N N 0.432 119.225 118.700 0.156 0.000 2.747 389 N HA -0.233 4.511 4.740 0.006 0.000 0.249 389 N C -0.878 174.685 175.510 0.088 0.000 1.107 389 N CA -0.141 52.964 53.050 0.092 0.000 0.707 389 N CB -0.964 37.527 38.487 0.007 0.000 1.054 389 N HN 0.159 nan 8.380 nan 0.000 0.555 390 F N 0.333 120.339 119.950 0.093 0.000 2.529 390 F HA 0.227 4.757 4.527 0.006 0.000 0.365 390 F C 1.623 177.545 175.800 0.204 0.000 1.102 390 F CA 0.620 58.698 58.000 0.130 0.000 1.271 390 F CB 0.865 39.936 39.000 0.119 0.000 1.120 390 F HN 0.153 nan 8.300 nan 0.000 0.579 391 A N 2.494 125.496 122.820 0.302 0.000 2.147 391 A HA 0.522 4.845 4.320 0.006 0.000 0.211 391 A C 0.941 178.640 177.584 0.192 0.000 1.160 391 A CA 0.837 53.015 52.037 0.235 0.000 0.781 391 A CB -0.415 18.669 19.000 0.139 0.000 0.842 391 A HN 0.847 nan 8.150 nan 0.000 0.475 392 G N -1.698 107.261 108.800 0.264 0.000 2.720 392 G HA2 0.484 4.447 3.960 0.006 0.000 0.295 392 G HA3 0.484 4.447 3.960 0.006 0.000 0.295 392 G C -1.731 173.311 174.900 0.238 0.000 1.437 392 G CA -0.461 44.661 45.100 0.038 0.000 0.886 392 G HN 0.378 nan 8.290 nan 0.000 0.509 393 F N 1.186 121.058 119.950 -0.131 0.000 2.557 393 F HA 0.715 5.245 4.527 0.005 0.000 0.316 393 F C -0.469 175.400 175.800 0.115 0.000 1.141 393 F CA -0.566 57.472 58.000 0.065 0.000 0.922 393 F CB 2.459 41.527 39.000 0.114 0.000 1.194 393 F HN 0.432 nan 8.300 nan 0.000 0.443 394 T N 7.286 121.433 114.554 -0.678 0.000 2.779 394 T HA 0.468 4.821 4.350 0.006 0.000 0.280 394 T C -1.098 173.149 174.700 -0.755 0.000 0.987 394 T CA -0.411 61.452 62.100 -0.395 0.000 0.966 394 T CB 1.215 70.031 68.868 -0.086 0.000 0.933 394 T HN 0.574 nan 8.240 nan 0.000 0.442 395 L N 4.688 125.717 121.223 -0.323 0.000 2.276 395 L HA 0.564 4.907 4.340 0.006 0.000 0.286 395 L C -1.287 175.534 176.870 -0.081 0.000 1.061 395 L CA -0.487 54.280 54.840 -0.122 0.000 0.807 395 L CB 0.356 42.499 42.059 0.141 0.000 1.177 395 L HN 0.466 nan 8.230 nan 0.000 0.429 396 L N 6.421 127.628 121.223 -0.027 0.000 2.272 396 L HA 0.643 4.986 4.340 0.006 0.000 0.289 396 L C -0.015 176.873 176.870 0.030 0.000 1.032 396 L CA 0.170 55.007 54.840 -0.005 0.000 0.810 396 L CB 1.209 43.271 42.059 0.005 0.000 1.205 396 L HN 0.684 nan 8.230 nan 0.000 0.422 397 R N 1.301 121.813 120.500 0.019 0.000 2.764 397 R HA 0.184 4.527 4.340 0.006 0.000 0.270 397 R C 0.542 176.846 176.300 0.008 0.000 1.014 397 R CA -0.681 55.427 56.100 0.013 0.000 0.904 397 R CB 0.864 31.188 30.300 0.040 0.000 1.236 397 R HN 0.473 nan 8.270 nan 0.000 0.466 398 Y N 1.690 121.903 120.300 -0.145 0.000 2.066 398 Y HA -0.471 4.082 4.550 0.005 0.000 0.235 398 Y C 1.777 177.521 175.900 -0.260 0.000 1.262 398 Y CA 3.120 61.102 58.100 -0.196 0.000 1.032 398 Y CB -0.096 38.295 38.460 -0.115 0.000 0.832 398 Y HN 0.703 nan 8.280 nan 0.000 0.520 399 Q N 0.147 119.956 119.800 0.014 0.000 2.234 399 Q HA -0.175 4.168 4.340 0.006 0.000 0.206 399 Q C 1.696 177.579 176.000 -0.195 0.000 0.980 399 Q CA 1.703 57.343 55.803 -0.272 0.000 0.869 399 Q CB -0.387 28.343 28.738 -0.012 0.000 0.912 399 Q HN 0.596 nan 8.270 nan 0.000 0.436 400 D N -0.387 119.973 120.400 -0.067 0.000 2.149 400 D HA -0.127 4.517 4.640 0.006 0.000 0.198 400 D C 1.787 178.094 176.300 0.013 0.000 0.990 400 D CA 1.826 55.828 54.000 0.004 0.000 0.839 400 D CB 0.047 40.867 40.800 0.033 0.000 0.948 400 D HN 0.394 nan 8.370 nan 0.000 0.460 401 V N -2.606 117.271 119.914 -0.062 0.000 3.379 401 V HA 0.147 4.270 4.120 0.006 0.000 0.249 401 V C 2.065 178.140 176.094 -0.030 0.000 1.184 401 V CA 0.084 62.380 62.300 -0.006 0.000 1.106 401 V CB -0.105 31.702 31.823 -0.028 0.000 0.826 401 V HN -0.114 nan 8.190 nan 0.000 0.465 402 M N 0.710 120.162 119.600 -0.246 0.000 2.279 402 M HA 0.037 4.521 4.480 0.006 0.000 0.264 402 M C 1.426 177.746 176.300 0.033 0.000 1.062 402 M CA 1.903 57.053 55.300 -0.249 0.000 1.099 402 M CB -0.527 31.609 32.600 -0.772 0.000 1.394 402 M HN 0.533 nan 8.290 nan 0.000 0.426 403 Y N -1.825 118.516 120.300 0.069 0.000 2.584 403 Y HA 0.409 4.963 4.550 0.006 0.000 0.254 403 Y C 0.042 175.991 175.900 0.082 0.000 1.177 403 Y CA -0.955 57.189 58.100 0.073 0.000 1.216 403 Y CB -0.720 37.780 38.460 0.067 0.000 1.172 403 Y HN 0.274 nan 8.280 nan 0.000 0.529 404 N N 0.337 119.173 118.700 0.227 0.000 2.648 404 N HA 0.169 4.913 4.740 0.006 0.000 0.261 404 N C 0.044 175.673 175.510 0.200 0.000 1.138 404 N CA -0.050 53.111 53.050 0.185 0.000 0.804 404 N CB 0.340 38.920 38.487 0.155 0.000 1.237 404 N HN 0.113 nan 8.380 nan 0.000 0.532 405 N N 0.247 119.072 118.700 0.207 0.000 2.094 405 N HA -0.237 4.506 4.740 0.006 0.000 0.191 405 N C 1.693 177.328 175.510 0.208 0.000 1.023 405 N CA 1.709 54.907 53.050 0.247 0.000 0.857 405 N CB 0.078 38.685 38.487 0.199 0.000 1.013 405 N HN 0.538 nan 8.380 nan 0.000 0.426 406 S N 0.870 116.667 115.700 0.162 0.000 2.368 406 S HA -0.067 4.406 4.470 0.006 0.000 0.224 406 S C 1.928 176.628 174.600 0.168 0.000 1.029 406 S CA 0.515 58.800 58.200 0.143 0.000 0.988 406 S CB -0.438 62.831 63.200 0.114 0.000 0.838 406 S HN 0.111 nan 8.310 nan 0.000 0.462 407 L N 1.172 122.510 121.223 0.191 0.000 2.017 407 L HA 0.156 4.499 4.340 0.006 0.000 0.208 407 L C 2.633 179.664 176.870 0.268 0.000 1.073 407 L CA 2.106 57.106 54.840 0.266 0.000 0.745 407 L CB -1.117 41.087 42.059 0.242 0.000 0.894 407 L HN 0.431 nan 8.230 nan 0.000 0.432 408 M N -0.703 119.017 119.600 0.200 0.000 2.202 408 M HA -0.089 4.395 4.480 0.006 0.000 0.262 408 M C 1.964 178.319 176.300 0.092 0.000 1.063 408 M CA 1.996 57.376 55.300 0.133 0.000 1.097 408 M CB -1.081 31.600 32.600 0.135 0.000 1.382 408 M HN 0.197 nan 8.290 nan 0.000 0.413 409 G N -0.373 108.495 108.800 0.113 0.000 2.403 409 G HA2 -0.164 3.799 3.960 0.006 0.000 0.216 409 G HA3 -0.164 3.799 3.960 0.006 0.000 0.216 409 G C 1.610 176.527 174.900 0.028 0.000 1.154 409 G CA 0.656 45.795 45.100 0.065 0.000 0.784 409 G HN 0.524 nan 8.290 nan 0.000 0.538 410 K N -0.558 119.884 120.400 0.070 0.000 2.148 410 K HA 0.031 4.354 4.320 0.006 0.000 0.204 410 K C 2.080 178.571 176.600 -0.182 0.000 1.050 410 K CA 0.775 57.082 56.287 0.032 0.000 0.942 410 K CB -0.227 32.398 32.500 0.207 0.000 0.724 410 K HN 0.345 nan 8.250 nan 0.000 0.446 411 F N 2.587 122.273 119.950 -0.441 0.000 2.146 411 F HA -0.148 4.382 4.527 0.006 0.000 0.298 411 F C 2.291 177.834 175.800 -0.428 0.000 1.096 411 F CA 1.438 59.013 58.000 -0.708 0.000 1.275 411 F CB -0.026 38.609 39.000 -0.608 0.000 1.008 411 F HN -0.186 nan 8.300 nan 0.000 0.480 412 K N 0.157 120.472 120.400 -0.142 0.000 2.063 412 K HA -0.274 4.050 4.320 0.006 0.000 0.208 412 K C 1.925 178.360 176.600 -0.274 0.000 1.048 412 K CA 2.175 58.338 56.287 -0.206 0.000 0.928 412 K CB -0.544 31.873 32.500 -0.138 0.000 0.713 412 K HN 0.375 nan 8.250 nan 0.000 0.442 413 D N 0.043 120.312 120.400 -0.218 0.000 2.097 413 D HA -0.122 4.521 4.640 0.006 0.000 0.197 413 D C 1.930 178.086 176.300 -0.241 0.000 0.984 413 D CA 1.257 55.144 54.000 -0.188 0.000 0.826 413 D CB 0.094 40.825 40.800 -0.115 0.000 0.973 413 D HN 0.260 nan 8.370 nan 0.000 0.460 414 L N -0.773 120.269 121.223 -0.301 0.000 2.202 414 L HA 0.032 4.375 4.340 0.006 0.000 0.205 414 L C 1.530 178.197 176.870 -0.339 0.000 1.083 414 L CA 0.290 54.962 54.840 -0.281 0.000 0.790 414 L CB 0.139 42.062 42.059 -0.227 0.000 0.942 414 L HN 0.156 nan 8.230 nan 0.000 0.452 415 L N -1.388 119.422 121.223 -0.689 0.000 2.653 415 L HA 0.278 4.621 4.340 0.006 0.000 0.230 415 L C 1.781 178.279 176.870 -0.620 0.000 1.055 415 L CA 0.625 55.020 54.840 -0.741 0.000 0.880 415 L CB -0.801 40.502 42.059 -1.261 0.000 1.195 415 L HN 0.022 nan 8.230 nan 0.000 0.492 416 G N 1.272 109.561 108.800 -0.853 0.000 3.455 416 G HA2 0.352 4.315 3.960 0.006 0.000 0.250 416 G HA3 0.352 4.315 3.960 0.006 0.000 0.250 416 G C 0.229 175.010 174.900 -0.199 0.000 1.071 416 G CA 0.188 45.044 45.100 -0.407 0.000 1.812 416 G HN 0.064 nan 8.290 nan 0.000 0.643 417 V N -2.369 117.487 119.914 -0.097 0.000 2.837 417 V HA 0.784 4.907 4.120 0.006 0.000 0.310 417 V C 0.014 176.097 176.094 -0.019 0.000 1.059 417 V CA -0.733 61.499 62.300 -0.114 0.000 1.004 417 V CB 1.797 33.466 31.823 -0.257 0.000 1.045 417 V HN -0.004 nan 8.190 nan 0.000 0.465 418 T N 5.046 119.554 114.554 -0.077 0.000 2.772 418 T HA 0.489 4.842 4.350 0.006 0.000 0.288 418 T C -2.669 171.978 174.700 -0.088 0.000 0.994 418 T CA -0.846 61.223 62.100 -0.051 0.000 0.951 418 T CB 1.461 70.294 68.868 -0.059 0.000 0.933 418 T HN 0.817 nan 8.240 nan 0.000 0.447 419 P HA 0.326 nan 4.420 nan 0.000 0.276 419 P C -0.877 176.370 177.300 -0.089 0.000 1.230 419 P CA -0.345 62.697 63.100 -0.097 0.000 0.776 419 P CB 1.247 32.918 31.700 -0.049 0.000 0.888 420 V N 5.092 124.938 119.914 -0.113 0.000 2.686 420 V HA 0.415 4.539 4.120 0.006 0.000 0.306 420 V C -0.445 175.597 176.094 -0.087 0.000 1.065 420 V CA -1.137 61.105 62.300 -0.098 0.000 0.894 420 V CB 2.149 33.898 31.823 -0.124 0.000 1.004 420 V HN 0.450 nan 8.190 nan 0.000 0.424 421 M N 6.302 125.870 119.600 -0.055 0.000 2.200 421 M HA 0.472 4.955 4.480 0.006 0.000 0.355 421 M C -0.450 175.844 176.300 -0.010 0.000 1.283 421 M CA 0.726 56.007 55.300 -0.032 0.000 1.124 421 M CB 0.497 33.085 32.600 -0.019 0.000 1.625 421 M HN 0.685 nan 8.290 nan 0.000 0.463 422 Q N 2.711 122.524 119.800 0.021 0.000 2.421 422 Q HA 0.512 4.856 4.340 0.006 0.000 0.280 422 Q C -1.125 174.947 176.000 0.119 0.000 1.085 422 Q CA -0.565 55.303 55.803 0.108 0.000 0.807 422 Q CB 2.127 30.977 28.738 0.188 0.000 1.405 422 Q HN 0.663 nan 8.270 nan 0.000 0.419 423 T N 1.945 116.593 114.554 0.157 0.000 2.767 423 T HA 0.525 4.878 4.350 0.006 0.000 0.284 423 T C 0.119 174.883 174.700 0.107 0.000 0.973 423 T CA -0.461 61.702 62.100 0.105 0.000 0.996 423 T CB 0.454 69.370 68.868 0.080 0.000 0.927 423 T HN 0.244 nan 8.240 nan 0.000 0.456 424 I N 3.984 124.594 120.570 0.067 0.000 2.354 424 I HA 0.475 4.648 4.170 0.006 0.000 0.292 424 I C -0.203 175.972 176.117 0.096 0.000 0.989 424 I CA -0.876 60.454 61.300 0.049 0.000 1.188 424 I CB 1.403 39.379 38.000 -0.041 0.000 1.342 424 I HN 0.326 nan 8.210 nan 0.000 0.457 425 V N 6.890 126.880 119.914 0.127 0.000 2.656 425 V HA 0.572 4.696 4.120 0.006 0.000 0.307 425 V C -0.227 175.980 176.094 0.188 0.000 1.051 425 V CA -0.715 61.666 62.300 0.136 0.000 0.893 425 V CB 2.763 34.638 31.823 0.086 0.000 0.999 425 V HN 0.435 nan 8.190 nan 0.000 0.426 426 V N 4.517 124.566 119.914 0.224 0.000 2.525 426 V HA 0.496 4.619 4.120 0.006 0.000 0.299 426 V C -0.181 176.072 176.094 0.265 0.000 1.034 426 V CA -0.925 61.533 62.300 0.263 0.000 0.863 426 V CB 1.789 33.799 31.823 0.312 0.000 0.999 426 V HN 0.837 nan 8.190 nan 0.000 0.423 427 K N 2.705 123.241 120.400 0.227 0.000 2.139 427 K HA 0.526 4.849 4.320 0.006 0.000 0.243 427 K C 0.274 177.012 176.600 0.230 0.000 0.983 427 K CA -0.774 55.633 56.287 0.201 0.000 0.890 427 K CB 0.719 33.300 32.500 0.135 0.000 1.090 427 K HN 0.693 nan 8.250 nan 0.000 0.445 428 N N -0.805 118.006 118.700 0.184 0.000 2.714 428 N HA -0.157 4.587 4.740 0.006 0.000 0.250 428 N C -0.695 174.865 175.510 0.084 0.000 1.117 428 N CA 0.528 53.669 53.050 0.153 0.000 0.719 428 N CB -1.747 36.844 38.487 0.173 0.000 1.081 428 N HN 0.193 nan 8.380 nan 0.000 0.557 429 V N 2.008 121.941 119.914 0.031 0.000 2.479 429 V HA 0.128 4.251 4.120 0.006 0.000 0.281 429 V C -1.040 174.816 176.094 -0.397 0.000 1.031 429 V CA -0.756 61.304 62.300 -0.401 0.000 1.038 429 V CB 0.912 32.506 31.823 -0.382 0.000 0.981 429 V HN 0.072 nan 8.190 nan 0.000 0.478 430 P HA 0.091 nan 4.420 nan 0.000 0.225 430 P C 0.286 177.395 177.300 -0.319 0.000 1.768 430 P CA -0.173 62.717 63.100 -0.349 0.000 0.943 430 P CB -0.545 30.972 31.700 -0.305 0.000 1.936 431 T N -1.904 112.495 114.554 -0.259 0.000 2.913 431 T HA 0.345 4.698 4.350 0.006 0.000 0.297 431 T C 0.148 174.773 174.700 -0.125 0.000 1.029 431 T CA -0.300 61.674 62.100 -0.211 0.000 1.104 431 T CB 1.206 70.007 68.868 -0.113 0.000 0.964 431 T HN 0.063 nan 8.240 nan 0.000 0.532 432 T N 1.621 116.107 114.554 -0.114 0.000 2.908 432 T HA 0.472 4.826 4.350 0.006 0.000 0.290 432 T C -0.096 174.562 174.700 -0.071 0.000 1.034 432 T CA -0.952 61.099 62.100 -0.082 0.000 1.010 432 T CB 0.797 69.625 68.868 -0.067 0.000 1.068 432 T HN 0.749 nan 8.240 nan 0.000 0.481 433 I N 3.711 124.243 120.570 -0.062 0.000 2.996 433 I HA 0.292 4.465 4.170 0.006 0.000 0.310 433 I C 1.343 177.438 176.117 -0.036 0.000 1.225 433 I CA 2.140 63.409 61.300 -0.051 0.000 1.442 433 I CB -0.138 37.837 38.000 -0.041 0.000 1.334 433 I HN 0.991 nan 8.210 nan 0.000 0.550 434 G N 4.844 113.630 108.800 -0.024 0.000 2.259 434 G HA2 -0.191 3.772 3.960 0.006 0.000 0.217 434 G HA3 -0.191 3.772 3.960 0.006 0.000 0.217 434 G C 0.089 174.978 174.900 -0.018 0.000 1.001 434 G CA 0.071 45.162 45.100 -0.015 0.000 0.627 434 G HN 0.652 nan 8.290 nan 0.000 0.501 435 D N 1.394 121.769 120.400 -0.041 0.000 2.348 435 D HA 0.596 5.239 4.640 0.006 0.000 0.249 435 D C 0.650 176.894 176.300 -0.093 0.000 1.110 435 D CA 1.098 55.044 54.000 -0.090 0.000 0.967 435 D CB 1.478 42.178 40.800 -0.168 0.000 1.139 435 D HN 0.564 nan 8.370 nan 0.000 0.466 436 T N -2.956 111.470 114.554 -0.213 0.000 2.916 436 T HA 0.543 4.897 4.350 0.006 0.000 0.305 436 T C -0.578 173.720 174.700 -0.670 0.000 1.119 436 T CA -0.880 61.006 62.100 -0.357 0.000 1.008 436 T CB 1.137 69.918 68.868 -0.146 0.000 1.129 436 T HN 0.047 nan 8.240 nan 0.000 0.480 437 V N 2.623 121.849 119.914 -1.146 0.000 2.483 437 V HA 0.623 4.747 4.120 0.006 0.000 0.295 437 V C -1.145 174.517 176.094 -0.720 0.000 1.035 437 V CA -0.633 61.104 62.300 -0.938 0.000 0.896 437 V CB 0.749 31.856 31.823 -1.194 0.000 0.986 437 V HN 0.904 nan 8.190 nan 0.000 0.447 438 Y N 3.873 123.688 120.300 -0.809 0.000 2.633 438 Y HA 0.776 5.329 4.550 0.005 0.000 0.339 438 Y C 0.103 175.724 175.900 -0.464 0.000 1.045 438 Y CA -1.170 56.538 58.100 -0.653 0.000 1.098 438 Y CB 1.923 39.884 38.460 -0.831 0.000 1.296 438 Y HN 0.617 nan 8.280 nan 0.000 0.494 439 I N -1.173 119.449 120.570 0.087 0.000 2.689 439 I HA 0.894 5.067 4.170 0.006 0.000 0.299 439 I C -0.799 175.538 176.117 0.368 0.000 1.059 439 I CA -0.680 60.780 61.300 0.267 0.000 1.055 439 I CB 2.477 40.572 38.000 0.157 0.000 1.243 439 I HN 0.522 nan 8.210 nan 0.000 0.425 440 T N 2.456 117.282 114.554 0.452 0.000 2.916 440 T HA 0.829 5.182 4.350 0.006 0.000 0.305 440 T C -0.548 174.157 174.700 0.008 0.000 1.119 440 T CA -0.201 62.070 62.100 0.285 0.000 1.008 440 T CB 1.762 70.880 68.868 0.418 0.000 1.129 440 T HN 1.190 nan 8.240 nan 0.000 0.480 441 G N 1.271 109.801 108.800 -0.451 0.000 2.827 441 G HA2 0.351 4.315 3.960 0.006 0.000 0.296 441 G HA3 0.351 4.315 3.960 0.006 0.000 0.296 441 G C 0.601 174.601 174.900 -1.499 0.000 1.362 441 G CA -0.164 44.289 45.100 -1.078 0.000 0.809 441 G HN 0.829 nan 8.290 nan 0.000 0.522 442 N N -1.043 116.967 118.700 -1.151 0.000 2.216 442 N HA -0.033 4.710 4.740 0.006 0.000 0.183 442 N C 0.862 176.179 175.510 -0.322 0.000 1.017 442 N CA 0.246 52.900 53.050 -0.660 0.000 0.861 442 N CB 0.177 38.628 38.487 -0.061 0.000 0.986 442 N HN 0.226 nan 8.380 nan 0.000 0.428 443 R N -0.035 120.309 120.500 -0.260 0.000 2.560 443 R HA 0.333 4.677 4.340 0.006 0.000 0.270 443 R C 1.057 177.255 176.300 -0.170 0.000 1.074 443 R CA 0.047 56.038 56.100 -0.181 0.000 1.140 443 R CB 0.703 30.890 30.300 -0.188 0.000 1.073 443 R HN 0.165 nan 8.270 nan 0.000 0.527 444 A N 2.063 124.821 122.820 -0.103 0.000 1.978 444 A HA -0.186 4.137 4.320 0.006 0.000 0.220 444 A C 1.569 179.101 177.584 -0.086 0.000 1.170 444 A CA 1.534 53.540 52.037 -0.051 0.000 0.636 444 A CB -0.357 18.676 19.000 0.054 0.000 0.810 444 A HN 0.828 nan 8.150 nan 0.000 0.448 445 E N 0.147 120.222 120.200 -0.208 0.000 2.472 445 E HA -0.076 4.278 4.350 0.006 0.000 0.200 445 E C 1.112 177.590 176.600 -0.204 0.000 1.046 445 E CA 0.643 56.863 56.400 -0.300 0.000 0.871 445 E CB -0.343 29.017 29.700 -0.568 0.000 0.806 445 E HN 0.667 nan 8.360 nan 0.000 0.533 446 L N -0.317 120.797 121.223 -0.182 0.000 2.959 446 L HA 0.318 4.661 4.340 0.006 0.000 0.259 446 L C 1.109 177.929 176.870 -0.084 0.000 1.185 446 L CA 0.219 54.968 54.840 -0.152 0.000 0.998 446 L CB 0.470 42.399 42.059 -0.216 0.000 1.337 446 L HN 0.289 nan 8.230 nan 0.000 0.555 447 G N -0.651 108.122 108.800 -0.046 0.000 2.175 447 G HA2 -0.314 3.650 3.960 0.006 0.000 0.244 447 G HA3 -0.314 3.650 3.960 0.006 0.000 0.244 447 G C 0.558 175.533 174.900 0.125 0.000 0.982 447 G CA 0.146 45.310 45.100 0.108 0.000 0.641 447 G HN 0.229 nan 8.290 nan 0.000 0.527 448 S N -1.471 114.194 115.700 -0.058 0.000 3.628 448 S HA -0.261 4.212 4.470 0.006 0.000 0.373 448 S C 0.990 175.644 174.600 0.091 0.000 0.968 448 S CA 1.559 59.718 58.200 -0.069 0.000 1.215 448 S CB -2.040 61.198 63.200 0.063 0.000 0.912 448 S HN 1.804 nan 8.310 nan 0.000 0.495 449 W N -1.889 119.482 121.300 0.119 0.000 3.520 449 W HA -0.257 4.406 4.660 0.005 0.000 0.305 449 W C 0.256 176.828 176.519 0.088 0.000 1.150 449 W CA 0.549 57.958 57.345 0.107 0.000 0.656 449 W CB -1.583 27.899 29.460 0.037 0.000 2.198 449 W HN 0.675 nan 8.180 nan 0.000 1.417 450 D N 0.146 120.701 120.400 0.258 0.000 2.264 450 D HA 0.370 5.013 4.640 0.006 0.000 0.250 450 D C 1.300 177.640 176.300 0.067 0.000 1.113 450 D CA 0.776 54.856 54.000 0.132 0.000 0.871 450 D CB 1.177 42.021 40.800 0.074 0.000 1.167 450 D HN 0.049 nan 8.370 nan 0.000 0.447 451 T N 0.403 114.932 114.554 -0.041 0.000 3.001 451 T HA 0.112 4.465 4.350 0.006 0.000 0.251 451 T C 1.291 175.920 174.700 -0.118 0.000 1.040 451 T CA -0.183 61.819 62.100 -0.162 0.000 0.985 451 T CB 0.196 68.807 68.868 -0.429 0.000 1.011 451 T HN 0.151 nan 8.240 nan 0.000 0.509 452 K N 1.943 122.270 120.400 -0.122 0.000 2.017 452 K HA 0.156 4.480 4.320 0.006 0.000 0.207 452 K C 2.320 178.822 176.600 -0.163 0.000 1.035 452 K CA 1.215 57.420 56.287 -0.136 0.000 0.947 452 K CB -0.328 32.093 32.500 -0.132 0.000 0.749 452 K HN 0.489 nan 8.250 nan 0.000 0.443 453 Q N -0.717 118.920 119.800 -0.271 0.000 2.387 453 Q HA 0.062 4.405 4.340 0.006 0.000 0.212 453 Q C 1.355 177.283 176.000 -0.119 0.000 0.925 453 Q CA 0.587 56.214 55.803 -0.293 0.000 0.901 453 Q CB 0.162 28.574 28.738 -0.544 0.000 1.020 453 Q HN 0.283 nan 8.270 nan 0.000 0.545 454 Y N 0.934 121.226 120.300 -0.013 0.000 2.457 454 Y HA 0.233 4.787 4.550 0.006 0.000 0.263 454 Y C -1.851 174.074 175.900 0.042 0.000 1.164 454 Y CA -2.563 55.533 58.100 -0.008 0.000 1.274 454 Y CB -1.170 37.285 38.460 -0.008 0.000 1.097 454 Y HN 0.066 nan 8.280 nan 0.000 0.523 455 P HA 0.016 nan 4.420 nan 0.000 0.269 455 P C -0.049 177.433 177.300 0.303 0.000 1.215 455 P CA 0.444 63.703 63.100 0.265 0.000 0.780 455 P CB 1.520 33.391 31.700 0.284 0.000 0.898 456 I N 1.862 122.594 120.570 0.270 0.000 2.315 456 I HA 0.205 4.379 4.170 0.006 0.000 0.291 456 I C 1.136 177.297 176.117 0.075 0.000 1.006 456 I CA -0.585 60.810 61.300 0.158 0.000 1.265 456 I CB 0.840 38.874 38.000 0.057 0.000 1.387 456 I HN 0.370 nan 8.210 nan 0.000 0.475 457 Q N 5.552 125.283 119.800 -0.114 0.000 2.327 457 Q HA 0.376 4.719 4.340 0.006 0.000 0.254 457 Q C -1.318 174.373 176.000 -0.515 0.000 0.952 457 Q CA -0.436 54.962 55.803 -0.674 0.000 0.884 457 Q CB 1.095 29.363 28.738 -0.783 0.000 1.224 457 Q HN 0.476 nan 8.270 nan 0.000 0.422 458 L N 3.244 124.145 121.223 -0.537 0.000 2.331 458 L HA 0.496 4.839 4.340 0.006 0.000 0.268 458 L C -1.194 175.486 176.870 -0.316 0.000 1.015 458 L CA -0.476 54.236 54.840 -0.214 0.000 0.807 458 L CB 1.179 43.266 42.059 0.047 0.000 1.293 458 L HN 0.596 nan 8.230 nan 0.000 0.451 459 Y N -0.664 119.726 120.300 0.150 0.000 2.376 459 Y HA 0.381 4.934 4.550 0.005 0.000 0.340 459 Y C -0.561 175.172 175.900 -0.278 0.000 0.965 459 Y CA -0.776 57.325 58.100 0.002 0.000 1.078 459 Y CB 1.188 39.601 38.460 -0.078 0.000 1.193 459 Y HN 0.349 nan 8.280 nan 0.000 0.452 460 Y N 3.115 122.889 120.300 -0.877 0.000 2.497 460 Y HA 0.139 4.692 4.550 0.006 0.000 0.334 460 Y C -0.002 175.542 175.900 -0.593 0.000 1.199 460 Y CA -0.168 57.122 58.100 -1.350 0.000 1.425 460 Y CB 0.602 38.118 38.460 -1.574 0.000 1.291 460 Y HN 0.593 nan 8.280 nan 0.000 0.562 461 D N 3.704 123.360 120.400 -1.241 0.000 2.462 461 D HA 0.093 4.736 4.640 0.006 0.000 0.249 461 D C 0.673 176.311 176.300 -1.104 0.000 1.117 461 D CA 0.126 53.613 54.000 -0.855 0.000 0.900 461 D CB 0.797 41.302 40.800 -0.492 0.000 1.039 461 D HN 0.689 nan 8.370 nan 0.000 0.516 462 S N 2.476 117.659 115.700 -0.861 0.000 2.440 462 S HA -0.201 4.273 4.470 0.006 0.000 0.238 462 S C 1.393 175.957 174.600 -0.060 0.000 1.010 462 S CA 0.967 58.937 58.200 -0.383 0.000 0.972 462 S CB -0.535 62.672 63.200 0.011 0.000 0.774 462 S HN 0.646 nan 8.310 nan 0.000 0.501 463 H N 1.149 120.060 119.070 -0.265 0.000 2.384 463 H HA 0.081 4.640 4.556 0.005 0.000 0.300 463 H C 2.314 177.556 175.328 -0.142 0.000 1.057 463 H CA 1.104 57.057 56.048 -0.159 0.000 1.370 463 H CB 0.078 29.762 29.762 -0.129 0.000 1.417 463 H HN 0.688 nan 8.280 nan 0.000 0.527 464 S N 0.181 115.847 115.700 -0.056 0.000 2.540 464 S HA -0.017 4.456 4.470 0.006 0.000 0.218 464 S C 0.811 175.361 174.600 -0.083 0.000 0.977 464 S CA 0.343 58.508 58.200 -0.059 0.000 0.918 464 S CB 0.110 63.274 63.200 -0.059 0.000 0.806 464 S HN 0.482 nan 8.310 nan 0.000 0.496 465 N N 1.854 120.443 118.700 -0.184 0.000 2.741 465 N HA -0.180 4.564 4.740 0.006 0.000 0.251 465 N C -0.961 174.538 175.510 -0.018 0.000 1.112 465 N CA 1.474 54.459 53.050 -0.109 0.000 0.750 465 N CB -1.743 36.783 38.487 0.066 0.000 1.119 465 N HN 0.861 nan 8.380 nan 0.000 0.561 466 D N -1.957 118.354 120.400 -0.148 0.000 2.467 466 D HA 0.613 5.256 4.640 0.006 0.000 0.245 466 D C -0.670 175.598 176.300 -0.054 0.000 1.038 466 D CA -0.596 53.433 54.000 0.047 0.000 1.038 466 D CB 0.040 40.888 40.800 0.080 0.000 1.278 466 D HN 0.175 nan 8.370 nan 0.000 0.564 467 W N -0.092 121.244 121.300 0.059 0.000 2.478 467 W HA 0.564 5.227 4.660 0.005 0.000 0.318 467 W C 0.407 176.948 176.519 0.037 0.000 1.062 467 W CA -0.562 56.817 57.345 0.057 0.000 1.210 467 W CB 1.412 30.904 29.460 0.055 0.000 1.325 467 W HN 0.495 nan 8.180 nan 0.000 0.496 468 R N 1.944 122.562 120.500 0.196 0.000 2.906 468 R HA 1.017 5.360 4.340 0.006 0.000 0.258 468 R C -0.424 175.981 176.300 0.174 0.000 1.156 468 R CA -1.445 54.741 56.100 0.143 0.000 0.996 468 R CB 1.559 31.894 30.300 0.058 0.000 1.259 468 R HN 0.625 nan 8.270 nan 0.000 0.462 469 G N -0.183 108.695 108.800 0.130 0.000 2.378 469 G HA2 0.127 4.091 3.960 0.006 0.000 0.302 469 G HA3 0.127 4.091 3.960 0.006 0.000 0.302 469 G C -1.912 173.038 174.900 0.083 0.000 1.669 469 G CA -1.040 44.155 45.100 0.159 0.000 0.920 469 G HN 0.549 nan 8.290 nan 0.000 0.697 470 N N 0.134 118.865 118.700 0.053 0.000 2.408 470 N HA 0.464 5.207 4.740 0.006 0.000 0.257 470 N C -0.352 175.174 175.510 0.026 0.000 1.064 470 N CA -0.291 52.776 53.050 0.028 0.000 0.952 470 N CB 1.865 40.352 38.487 0.001 0.000 1.093 470 N HN 0.255 nan 8.380 nan 0.000 0.490 471 V N 2.791 122.712 119.914 0.012 0.000 2.628 471 V HA 0.289 4.412 4.120 0.006 0.000 0.306 471 V C 0.237 176.309 176.094 -0.038 0.000 1.045 471 V CA -0.895 61.395 62.300 -0.016 0.000 0.905 471 V CB 2.092 33.888 31.823 -0.046 0.000 0.997 471 V HN 0.267 nan 8.190 nan 0.000 0.436 472 V N 6.030 125.911 119.914 -0.055 0.000 2.488 472 V HA 0.410 4.534 4.120 0.006 0.000 0.277 472 V C -0.002 176.012 176.094 -0.135 0.000 1.046 472 V CA 0.026 62.277 62.300 -0.082 0.000 0.986 472 V CB 0.835 32.615 31.823 -0.070 0.000 0.989 472 V HN 0.590 nan 8.190 nan 0.000 0.475 473 L N 6.430 127.559 121.223 -0.157 0.000 2.327 473 L HA 0.595 4.938 4.340 0.006 0.000 0.258 473 L C -2.526 174.194 176.870 -0.251 0.000 1.024 473 L CA -2.050 52.663 54.840 -0.211 0.000 0.825 473 L CB 3.182 45.132 42.059 -0.183 0.000 1.386 473 L HN 0.382 nan 8.230 nan 0.000 0.417 474 P HA 0.164 nan 4.420 nan 0.000 0.280 474 P C -0.731 176.417 177.300 -0.252 0.000 1.300 474 P CA -0.196 62.720 63.100 -0.308 0.000 0.785 474 P CB 1.228 32.704 31.700 -0.374 0.000 0.874 475 A N 4.211 126.901 122.820 -0.218 0.000 2.498 475 A HA 0.054 4.378 4.320 0.006 0.000 0.239 475 A C 0.864 178.335 177.584 -0.188 0.000 1.068 475 A CA -0.021 51.892 52.037 -0.207 0.000 0.766 475 A CB -0.704 18.200 19.000 -0.161 0.000 1.003 475 A HN 0.692 nan 8.150 nan 0.000 0.497 476 E N -0.349 119.733 120.200 -0.196 0.000 2.476 476 E HA -0.196 4.157 4.350 0.006 0.000 0.251 476 E C -0.412 176.107 176.600 -0.135 0.000 1.130 476 E CA 0.658 56.966 56.400 -0.153 0.000 0.736 476 E CB -1.199 28.432 29.700 -0.114 0.000 1.298 476 E HN 0.587 nan 8.360 nan 0.000 0.400 477 R N 0.586 120.994 120.500 -0.153 0.000 2.750 477 R HA 0.386 4.729 4.340 0.006 0.000 0.281 477 R C -0.089 176.159 176.300 -0.087 0.000 0.972 477 R CA -0.965 55.061 56.100 -0.122 0.000 0.912 477 R CB 0.985 31.191 30.300 -0.155 0.000 1.187 477 R HN -0.009 nan 8.270 nan 0.000 0.464 478 N N 2.684 121.360 118.700 -0.041 0.000 2.472 478 N HA 0.368 5.111 4.740 0.006 0.000 0.277 478 N C 0.188 175.717 175.510 0.031 0.000 1.081 478 N CA -0.127 52.934 53.050 0.018 0.000 0.973 478 N CB 1.289 39.796 38.487 0.033 0.000 1.105 478 N HN 0.488 nan 8.380 nan 0.000 0.470 479 I N -2.240 118.393 120.570 0.104 0.000 2.934 479 I HA 0.595 4.768 4.170 0.006 0.000 0.306 479 I C -0.691 175.550 176.117 0.207 0.000 1.110 479 I CA -0.855 60.514 61.300 0.115 0.000 1.019 479 I CB 2.585 40.649 38.000 0.106 0.000 1.227 479 I HN 0.182 nan 8.210 nan 0.000 0.434 480 E N 3.805 124.112 120.200 0.179 0.000 2.293 480 E HA 0.655 5.009 4.350 0.006 0.000 0.270 480 E C -1.688 175.050 176.600 0.231 0.000 0.879 480 E CA -0.565 55.954 56.400 0.199 0.000 0.756 480 E CB 3.014 32.858 29.700 0.240 0.000 1.208 480 E HN 0.627 nan 8.360 nan 0.000 0.428 481 F N -1.041 118.971 119.950 0.105 0.000 2.713 481 F HA 0.653 5.183 4.527 0.005 0.000 0.311 481 F C -1.604 174.370 175.800 0.291 0.000 1.141 481 F CA -1.087 56.974 58.000 0.101 0.000 0.939 481 F CB 1.462 40.445 39.000 -0.028 0.000 1.325 481 F HN 0.146 nan 8.300 nan 0.000 0.453 482 K N 1.269 122.020 120.400 0.585 0.000 2.523 482 K HA 0.778 5.101 4.320 0.006 0.000 0.257 482 K C -1.176 175.779 176.600 0.591 0.000 0.932 482 K CA -1.031 55.541 56.287 0.474 0.000 0.812 482 K CB 2.707 35.539 32.500 0.554 0.000 1.326 482 K HN 0.992 nan 8.250 nan 0.000 0.433 483 A N 2.040 125.106 122.820 0.409 0.000 2.271 483 A HA 0.849 5.172 4.320 0.006 0.000 0.288 483 A C -0.729 177.073 177.584 0.363 0.000 1.094 483 A CA -0.261 51.988 52.037 0.354 0.000 0.828 483 A CB 0.033 19.226 19.000 0.322 0.000 1.091 483 A HN 0.642 nan 8.150 nan 0.000 0.493 484 F N -1.755 118.216 119.950 0.034 0.000 2.713 484 F HA 0.740 5.270 4.527 0.005 0.000 0.311 484 F C -1.277 174.464 175.800 -0.098 0.000 1.141 484 F CA -1.361 56.549 58.000 -0.150 0.000 0.939 484 F CB 0.864 39.253 39.000 -1.018 0.000 1.325 484 F HN 0.391 nan 8.300 nan 0.000 0.453 485 I N 2.189 122.745 120.570 -0.023 0.000 2.392 485 I HA 0.434 4.607 4.170 0.006 0.000 0.295 485 I C -0.525 175.535 176.117 -0.096 0.000 0.985 485 I CA -0.768 60.403 61.300 -0.215 0.000 1.221 485 I CB 1.952 39.805 38.000 -0.245 0.000 1.366 485 I HN 0.597 nan 8.210 nan 0.000 0.467 486 K N 3.743 124.062 120.400 -0.134 0.000 2.292 486 K HA 0.480 4.803 4.320 0.006 0.000 0.257 486 K C -0.500 176.073 176.600 -0.046 0.000 0.940 486 K CA -0.461 55.799 56.287 -0.045 0.000 0.811 486 K CB 1.697 34.167 32.500 -0.051 0.000 1.120 486 K HN 0.616 nan 8.250 nan 0.000 0.428 487 S N 1.919 117.601 115.700 -0.028 0.000 2.617 487 S HA 0.055 4.529 4.470 0.006 0.000 0.259 487 S C 1.031 175.624 174.600 -0.011 0.000 1.301 487 S CA -0.454 57.731 58.200 -0.025 0.000 0.984 487 S CB 0.713 63.903 63.200 -0.016 0.000 0.954 487 S HN 0.556 nan 8.310 nan 0.000 0.572 488 K N 1.042 121.437 120.400 -0.009 0.000 2.057 488 K HA -0.170 4.153 4.320 0.006 0.000 0.207 488 K C 1.183 177.786 176.600 0.004 0.000 1.049 488 K CA 1.883 58.170 56.287 0.001 0.000 0.931 488 K CB -0.483 32.017 32.500 -0.000 0.000 0.714 488 K HN 0.720 nan 8.250 nan 0.000 0.440 489 D N -0.605 119.795 120.400 -0.000 0.000 2.363 489 D HA 0.041 4.685 4.640 0.006 0.000 0.226 489 D C 0.891 177.189 176.300 -0.004 0.000 1.020 489 D CA 0.604 54.604 54.000 -0.000 0.000 0.892 489 D CB 0.172 40.972 40.800 -0.001 0.000 0.900 489 D HN 0.307 nan 8.370 nan 0.000 0.531 490 G N -0.608 108.187 108.800 -0.008 0.000 2.132 490 G HA2 -0.247 3.716 3.960 0.006 0.000 0.228 490 G HA3 -0.247 3.716 3.960 0.006 0.000 0.228 490 G C 0.156 175.041 174.900 -0.024 0.000 1.000 490 G CA 0.193 45.280 45.100 -0.021 0.000 0.693 490 G HN 0.402 nan 8.290 nan 0.000 0.515 491 T N 0.527 115.073 114.554 -0.013 0.000 2.837 491 T HA 0.501 4.855 4.350 0.006 0.000 0.285 491 T C 0.660 175.361 174.700 0.002 0.000 0.984 491 T CA -0.411 61.685 62.100 -0.006 0.000 1.049 491 T CB 2.348 71.216 68.868 0.000 0.000 0.947 491 T HN 0.415 nan 8.240 nan 0.000 0.472 492 V N 5.214 125.132 119.914 0.006 0.000 2.415 492 V HA 0.080 4.203 4.120 0.006 0.000 0.267 492 V C 1.442 177.555 176.094 0.032 0.000 1.042 492 V CA 0.211 62.520 62.300 0.015 0.000 1.000 492 V CB 0.303 32.093 31.823 -0.056 0.000 1.015 492 V HN 0.830 nan 8.190 nan 0.000 0.478 493 K N 2.800 123.219 120.400 0.032 0.000 2.098 493 K HA 0.086 4.409 4.320 0.006 0.000 0.203 493 K C 0.661 177.329 176.600 0.113 0.000 1.051 493 K CA 1.160 57.476 56.287 0.049 0.000 0.957 493 K CB 0.263 32.769 32.500 0.010 0.000 0.738 493 K HN 0.806 nan 8.250 nan 0.000 0.447 494 S N -1.351 114.439 115.700 0.149 0.000 2.611 494 S HA 0.427 4.901 4.470 0.006 0.000 0.268 494 S C -1.825 172.973 174.600 0.330 0.000 1.156 494 S CA -1.189 57.196 58.200 0.308 0.000 0.817 494 S CB 0.748 64.189 63.200 0.402 0.000 1.122 494 S HN 0.205 nan 8.310 nan 0.000 0.466 495 W N 0.929 122.352 121.300 0.204 0.000 2.719 495 W HA 0.633 5.297 4.660 0.006 0.000 0.352 495 W C 0.264 176.346 176.519 -0.727 0.000 1.085 495 W CA -0.599 56.725 57.345 -0.034 0.000 1.187 495 W CB 1.212 30.623 29.460 -0.082 0.000 1.417 495 W HN 0.926 nan 8.180 nan 0.000 0.557 496 Q N 0.742 120.108 119.800 -0.724 0.000 2.361 496 Q HA 0.021 4.364 4.340 0.006 0.000 0.276 496 Q C 0.962 176.583 176.000 -0.632 0.000 1.022 496 Q CA 0.794 55.869 55.803 -1.213 0.000 0.898 496 Q CB 1.101 29.554 28.738 -0.475 0.000 1.246 496 Q HN 0.654 nan 8.270 nan 0.000 0.410 497 T N 3.732 117.894 114.554 -0.653 0.000 2.580 497 T HA -0.108 4.245 4.350 0.006 0.000 0.265 497 T C 0.704 175.276 174.700 -0.213 0.000 1.063 497 T CA 0.883 62.791 62.100 -0.319 0.000 1.170 497 T CB 0.050 68.786 68.868 -0.219 0.000 0.863 497 T HN 0.465 nan 8.240 nan 0.000 0.418 498 I N 1.546 122.004 120.570 -0.187 0.000 2.437 498 I HA 0.314 4.487 4.170 0.006 0.000 0.298 498 I C 0.334 176.362 176.117 -0.147 0.000 0.984 498 I CA -1.060 60.154 61.300 -0.143 0.000 1.214 498 I CB 1.134 39.070 38.000 -0.107 0.000 1.365 498 I HN 0.317 nan 8.210 nan 0.000 0.469 499 Q N 4.716 124.435 119.800 -0.134 0.000 2.311 499 Q HA 0.074 4.417 4.340 0.006 0.000 0.272 499 Q C -0.631 175.256 176.000 -0.189 0.000 1.012 499 Q CA -0.255 55.474 55.803 -0.123 0.000 0.891 499 Q CB 0.855 29.545 28.738 -0.081 0.000 1.201 499 Q HN 0.411 nan 8.270 nan 0.000 0.391 500 Q N 1.254 120.820 119.800 -0.390 0.000 2.180 500 Q HA 0.534 4.877 4.340 0.006 0.000 0.241 500 Q C -0.757 174.936 176.000 -0.512 0.000 0.970 500 Q CA -0.320 55.134 55.803 -0.582 0.000 0.919 500 Q CB 2.005 30.038 28.738 -1.174 0.000 1.222 500 Q HN 0.829 nan 8.270 nan 0.000 0.482 501 S N -1.056 114.491 115.700 -0.255 0.000 2.588 501 S HA 0.642 5.115 4.470 0.006 0.000 0.269 501 S C -1.945 172.828 174.600 0.288 0.000 1.157 501 S CA -0.900 57.330 58.200 0.050 0.000 0.824 501 S CB 1.433 64.680 63.200 0.079 0.000 1.126 501 S HN 0.560 nan 8.310 nan 0.000 0.464 502 W N 2.378 123.781 121.300 0.172 0.000 2.728 502 W HA 0.507 5.170 4.660 0.005 0.000 0.324 502 W C -1.641 174.938 176.519 0.099 0.000 1.012 502 W CA -1.072 56.385 57.345 0.186 0.000 1.279 502 W CB 1.427 31.001 29.460 0.190 0.000 1.289 502 W HN 0.799 nan 8.180 nan 0.000 0.418 503 N N 6.710 125.617 118.700 0.345 0.000 2.696 503 N HA 0.339 5.082 4.740 0.006 0.000 0.246 503 N C -2.359 173.209 175.510 0.096 0.000 1.057 503 N CA -0.667 52.478 53.050 0.159 0.000 0.867 503 N CB 1.959 40.522 38.487 0.127 0.000 1.141 503 N HN 0.192 nan 8.380 nan 0.000 0.517 504 P HA 0.396 nan 4.420 nan 0.000 0.319 504 P C -0.378 176.750 177.300 -0.287 0.000 1.291 504 P CA -0.546 62.514 63.100 -0.067 0.000 0.817 504 P CB 1.458 33.104 31.700 -0.090 0.000 1.349 505 V N 2.938 122.608 119.914 -0.408 0.000 2.529 505 V HA 0.101 4.224 4.120 0.006 0.000 0.292 505 V C -1.589 174.109 176.094 -0.660 0.000 1.028 505 V CA -0.828 60.965 62.300 -0.845 0.000 1.074 505 V CB -0.132 31.353 31.823 -0.564 0.000 0.958 505 V HN 0.590 nan 8.190 nan 0.000 0.481 506 P HA 0.003 nan 4.420 nan 0.000 0.270 506 P C 0.547 177.677 177.300 -0.283 0.000 1.223 506 P CA -0.285 62.588 63.100 -0.379 0.000 0.785 506 P CB 1.082 32.624 31.700 -0.264 0.000 0.923 507 L N 0.270 121.392 121.223 -0.170 0.000 2.270 507 L HA 0.022 4.365 4.340 0.006 0.000 0.210 507 L C 1.159 177.969 176.870 -0.099 0.000 1.104 507 L CA 1.485 56.249 54.840 -0.127 0.000 0.804 507 L CB -0.737 41.271 42.059 -0.085 0.000 0.937 507 L HN 0.351 nan 8.230 nan 0.000 0.450 508 K N -0.234 120.117 120.400 -0.082 0.000 2.098 508 K HA 0.222 4.545 4.320 0.006 0.000 0.258 508 K C -0.586 175.989 176.600 -0.042 0.000 0.973 508 K CA -0.385 55.874 56.287 -0.047 0.000 0.898 508 K CB 0.472 32.960 32.500 -0.020 0.000 1.057 508 K HN -0.108 nan 8.250 nan 0.000 0.447 509 T N 2.080 116.624 114.554 -0.017 0.000 2.834 509 T HA 0.198 4.552 4.350 0.006 0.000 0.298 509 T C -0.005 174.726 174.700 0.052 0.000 0.966 509 T CA 0.240 62.345 62.100 0.009 0.000 1.141 509 T CB 0.481 69.354 68.868 0.008 0.000 0.905 509 T HN 0.739 nan 8.240 nan 0.000 0.535 510 T N 1.265 115.888 114.554 0.115 0.000 2.606 510 T HA 0.681 5.034 4.350 0.006 0.000 0.289 510 T C -1.401 173.445 174.700 0.244 0.000 1.113 510 T CA -0.416 61.784 62.100 0.167 0.000 1.106 510 T CB 1.030 70.019 68.868 0.202 0.000 1.611 510 T HN 0.669 nan 8.240 nan 0.000 0.471 511 S N 0.009 115.860 115.700 0.252 0.000 2.546 511 S HA 0.627 5.101 4.470 0.006 0.000 0.274 511 S C -1.510 173.125 174.600 0.058 0.000 1.121 511 S CA -0.675 57.639 58.200 0.190 0.000 0.887 511 S CB 1.362 64.615 63.200 0.090 0.000 1.094 511 S HN 0.928 nan 8.310 nan 0.000 0.474 512 H N 0.816 119.743 119.070 -0.239 0.000 2.638 512 H HA 0.597 5.157 4.556 0.006 0.000 0.317 512 H C -0.873 174.336 175.328 -0.199 0.000 1.006 512 H CA -0.136 55.600 56.048 -0.520 0.000 1.222 512 H CB 1.106 30.192 29.762 -1.126 0.000 1.419 512 H HN 0.707 nan 8.280 nan 0.000 0.489 513 T N 3.974 118.390 114.554 -0.231 0.000 2.824 513 T HA 0.468 4.821 4.350 0.006 0.000 0.280 513 T C -0.744 173.915 174.700 -0.069 0.000 0.995 513 T CA -0.682 61.387 62.100 -0.052 0.000 1.009 513 T CB 1.105 69.943 68.868 -0.051 0.000 0.955 513 T HN 0.710 nan 8.240 nan 0.000 0.452 514 S N 1.276 117.027 115.700 0.086 0.000 2.638 514 S HA 0.803 5.276 4.470 0.006 0.000 0.274 514 S C -0.721 173.950 174.600 0.119 0.000 1.157 514 S CA -0.912 57.337 58.200 0.082 0.000 0.826 514 S CB 1.930 65.222 63.200 0.153 0.000 1.139 514 S HN 0.591 nan 8.310 nan 0.000 0.474 515 S N 0.663 116.423 115.700 0.099 0.000 2.578 515 S HA 0.515 4.988 4.470 0.006 0.000 0.301 515 S C -0.292 174.416 174.600 0.180 0.000 1.091 515 S CA -0.773 57.517 58.200 0.149 0.000 1.032 515 S CB 0.678 63.944 63.200 0.110 0.000 1.064 515 S HN 0.748 nan 8.310 nan 0.000 0.508 516 W N 0.000 121.338 121.300 0.063 0.000 2.388 516 W HA 0.000 4.664 4.660 0.006 0.000 0.303 516 W CA 0.000 57.382 57.345 0.061 0.000 1.226 516 W CB 0.000 29.494 29.460 0.056 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535