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 3bxi_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWEVGcGAPV PLVKcDENSP YRTITGDcNN RRSPALGAAN RALARWLPAE DATA SEQUENCE YEDGLALPFG WTQRKTRNGF RVPLAREVSN KIVGYLDEEG VLDQNRSLLF DATA SEQUENCE MQWGQIVDHD LDFAPETELG SNEHSKTQcE EYcIQGDNcF PIMFPKNDPK DATA SEQUENCE LKTQGKcMPF FRAGFVcPTP PYQSLAREQI NAVTSFLDAS LVYGSEPXLA DATA SEQUENCE SRLRNLSSPL GLMAVNQEAW DHGLAYLPFN NKKPSPcEFI NTTARVPcFL DATA SEQUENCE AGDFRASEQI LLATAHTLLL REHNRLAREL KKLNPHWNGE KLYQEARKIL DATA SEQUENCE GAFIQIITFR DYLPIVLGSE MQKWIPPYQG YNNSVDPRIS NVFTFAFRFG DATA SEQUENCE HMEVPSTVSR LDENYQPWGP EAELPLHTLF FNTWRIIKDG GIDPLVRGLL DATA SEQUENCE AKKSKLMNQD KMVTSELRNK LFQPTHKIHG FDLAAINLQR CRDHGMPGYN DATA SEQUENCE SWRGFcGLSQ PKTLKGLQTV LKNKILAKKL MDLYKTPDNI DIWIGGNAEP DATA SEQUENCE MVERGRVGPL LAcLLGRQFQ QIRDGDRFWW ENPGVFTEKQ RDSLQKVSFS DATA SEQUENCE RLIcDNTHIT KVPLHAFQAN NYPHDFVDcS TVDKLDLSPW ASREN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.249 63.200 0.082 0.000 0.593 2 W N 1.317 122.638 121.300 0.035 0.000 2.630 2 W HA 0.540 5.163 4.660 -0.061 0.000 0.365 2 W C -0.231 176.313 176.519 0.042 0.000 1.270 2 W CA -0.523 56.848 57.345 0.042 0.000 1.291 2 W CB 0.760 30.246 29.460 0.044 0.000 1.440 2 W HN 0.694 nan 8.180 nan 0.000 0.652 3 E N 1.216 121.611 120.200 0.324 0.000 3.117 3 E HA 0.096 4.409 4.350 -0.062 0.000 0.262 3 E C -0.281 176.405 176.600 0.145 0.000 1.202 3 E CA -0.233 56.286 56.400 0.198 0.000 0.853 3 E CB 1.462 31.249 29.700 0.144 0.000 1.426 3 E HN 0.031 nan 8.360 nan 0.000 0.387 4 V N 2.130 122.105 119.914 0.102 0.000 3.611 4 V HA -0.014 4.069 4.120 -0.062 0.000 0.281 4 V C 1.509 177.630 176.094 0.045 0.000 1.247 4 V CA 1.644 63.973 62.300 0.049 0.000 1.198 4 V CB -0.310 31.505 31.823 -0.015 0.000 0.977 4 V HN 0.715 nan 8.190 nan 0.000 0.445 5 G N -1.251 107.586 108.800 0.061 0.000 2.424 5 G HA2 -0.199 3.723 3.960 -0.062 0.000 0.214 5 G HA3 -0.199 3.723 3.960 -0.062 0.000 0.214 5 G C 0.947 175.871 174.900 0.040 0.000 1.202 5 G CA 0.644 45.773 45.100 0.048 0.000 0.793 5 G HN 0.511 nan 8.290 nan 0.000 0.534 6 c N 2.100 120.730 118.600 0.050 0.000 2.601 6 c HA 0.526 5.059 4.570 -0.062 0.000 0.405 6 c C 0.983 175.082 174.090 0.015 0.000 1.441 6 c CA 0.415 56.764 56.329 0.032 0.000 1.555 6 c CB -1.346 41.194 42.510 0.050 0.000 2.450 6 c HN 0.553 nan 8.230 nan 0.000 0.614 7 G N 3.898 112.695 108.800 -0.006 0.000 2.659 7 G HA2 0.632 4.555 3.960 -0.062 0.000 0.291 7 G HA3 0.632 4.555 3.960 -0.062 0.000 0.291 7 G C -0.467 174.412 174.900 -0.034 0.000 1.379 7 G CA 0.411 45.502 45.100 -0.015 0.000 1.254 7 G HN 1.042 nan 8.290 nan 0.000 0.590 8 A N 3.181 125.965 122.820 -0.059 0.000 1.962 8 A HA 0.781 5.064 4.320 -0.062 0.000 0.202 8 A C -1.637 175.908 177.584 -0.066 0.000 2.303 8 A CA -0.041 51.953 52.037 -0.071 0.000 1.341 8 A CB -0.571 18.359 19.000 -0.117 0.000 1.044 8 A HN 0.457 nan 8.150 nan 0.000 0.583 9 P HA 0.181 nan 4.420 nan 0.000 0.238 9 P C 0.459 177.726 177.300 -0.055 0.000 1.729 9 P CA 0.411 63.465 63.100 -0.078 0.000 1.055 9 P CB 0.021 31.655 31.700 -0.109 0.000 1.980 10 V N -2.516 117.379 119.914 -0.032 0.000 3.431 10 V HA 0.339 4.422 4.120 -0.062 0.000 0.253 10 V C -1.679 174.419 176.094 0.008 0.000 1.184 10 V CA -0.684 61.608 62.300 -0.013 0.000 1.104 10 V CB -1.470 30.351 31.823 -0.004 0.000 0.799 10 V HN 0.182 nan 8.190 nan 0.000 0.462 11 P HA -0.101 nan 4.420 nan 0.000 0.014 11 P C -0.936 176.379 177.300 0.026 0.000 0.753 11 P CA 0.508 63.619 63.100 0.018 0.000 1.035 11 P CB -0.502 31.214 31.700 0.027 0.000 1.909 12 L N 2.562 123.797 121.223 0.020 0.000 2.360 12 L HA 0.814 5.116 4.340 -0.062 0.000 0.271 12 L C -0.167 176.717 176.870 0.024 0.000 1.057 12 L CA -0.260 54.595 54.840 0.025 0.000 0.803 12 L CB 1.650 43.721 42.059 0.019 0.000 1.207 12 L HN 0.036 nan 8.230 nan 0.000 0.445 13 V N 1.806 121.738 119.914 0.029 0.000 3.226 13 V HA 0.419 4.502 4.120 -0.062 0.000 0.304 13 V C -0.907 175.204 176.094 0.029 0.000 1.336 13 V CA -1.235 61.080 62.300 0.026 0.000 1.066 13 V CB 1.945 33.785 31.823 0.028 0.000 1.087 13 V HN 0.691 nan 8.190 nan 0.000 0.451 14 K N 0.052 120.467 120.400 0.025 0.000 2.174 14 K HA 0.516 4.799 4.320 -0.062 0.000 0.275 14 K C -0.933 175.685 176.600 0.030 0.000 1.015 14 K CA -0.348 55.954 56.287 0.026 0.000 0.933 14 K CB 1.028 33.541 32.500 0.020 0.000 1.025 14 K HN 0.807 nan 8.250 nan 0.000 0.463 15 c N 3.411 122.031 118.600 0.034 0.000 2.394 15 c HA 0.051 4.584 4.570 -0.062 0.000 0.362 15 c C 1.706 175.816 174.090 0.033 0.000 1.268 15 c CA -0.653 55.700 56.329 0.040 0.000 1.828 15 c CB 0.179 42.717 42.510 0.047 0.000 2.442 15 c HN 0.949 nan 8.230 nan 0.000 0.549 16 D N 1.588 122.008 120.400 0.034 0.000 2.144 16 D HA -0.131 4.472 4.640 -0.062 0.000 0.200 16 D C 1.244 177.557 176.300 0.023 0.000 0.978 16 D CA 1.307 55.323 54.000 0.027 0.000 0.833 16 D CB 0.032 40.849 40.800 0.028 0.000 0.961 16 D HN 0.865 nan 8.370 nan 0.000 0.470 17 E N -1.358 118.862 120.200 0.033 0.000 3.370 17 E HA -0.270 4.043 4.350 -0.062 0.000 0.291 17 E C -0.143 176.461 176.600 0.008 0.000 0.916 17 E CA 0.833 57.249 56.400 0.027 0.000 0.981 17 E CB -1.313 28.400 29.700 0.020 0.000 1.498 17 E HN 0.353 nan 8.360 nan 0.000 0.452 18 N N -0.947 117.755 118.700 0.003 0.000 2.110 18 N HA 0.057 4.759 4.740 -0.062 0.000 0.230 18 N C -1.069 174.420 175.510 -0.035 0.000 1.353 18 N CA 0.270 53.307 53.050 -0.022 0.000 0.807 18 N CB 1.228 39.700 38.487 -0.025 0.000 1.244 18 N HN 0.023 nan 8.380 nan 0.000 0.504 19 S N 1.121 116.817 115.700 -0.007 0.000 2.531 19 S HA 0.217 4.650 4.470 -0.062 0.000 0.279 19 S C -1.756 172.806 174.600 -0.063 0.000 1.305 19 S CA -1.065 57.114 58.200 -0.034 0.000 1.058 19 S CB 0.715 63.931 63.200 0.026 0.000 0.899 19 S HN 0.066 nan 8.310 nan 0.000 0.493 20 P HA 0.180 nan 4.420 nan 0.000 0.249 20 P C -1.010 176.066 177.300 -0.374 0.000 1.229 20 P CA 0.421 63.298 63.100 -0.372 0.000 0.788 20 P CB -0.088 31.205 31.700 -0.678 0.000 1.072 21 Y N -0.492 119.766 120.300 -0.070 0.000 2.468 21 Y HA 0.454 4.963 4.550 -0.068 0.000 0.342 21 Y C 1.205 176.737 175.900 -0.614 0.000 1.021 21 Y CA -1.495 56.417 58.100 -0.314 0.000 1.079 21 Y CB 1.513 39.842 38.460 -0.219 0.000 1.226 21 Y HN -0.401 nan 8.280 nan 0.000 0.460 22 R N 0.625 120.695 120.500 -0.717 0.000 2.738 22 R HA 0.211 4.514 4.340 -0.062 0.000 0.268 22 R C 0.130 176.256 176.300 -0.291 0.000 1.062 22 R CA -0.201 55.442 56.100 -0.763 0.000 1.158 22 R CB 0.348 30.292 30.300 -0.593 0.000 1.046 22 R HN 0.736 nan 8.270 nan 0.000 0.493 23 T N -1.303 113.146 114.554 -0.174 0.000 2.816 23 T HA 0.176 4.489 4.350 -0.062 0.000 0.282 23 T C 1.477 176.165 174.700 -0.020 0.000 0.993 23 T CA -0.895 61.175 62.100 -0.051 0.000 0.994 23 T CB 0.689 69.561 68.868 0.007 0.000 1.025 23 T HN 0.279 nan 8.240 nan 0.000 0.529 24 I N 1.469 122.052 120.570 0.021 0.000 2.406 24 I HA -0.082 4.050 4.170 -0.062 0.000 0.249 24 I C 2.807 178.977 176.117 0.088 0.000 1.122 24 I CA 1.757 63.091 61.300 0.056 0.000 1.431 24 I CB -1.464 36.575 38.000 0.066 0.000 1.087 24 I HN 0.969 nan 8.210 nan 0.000 0.424 25 T N -2.235 112.370 114.554 0.085 0.000 3.088 25 T HA 0.190 4.502 4.350 -0.062 0.000 0.259 25 T C 1.594 176.382 174.700 0.147 0.000 1.122 25 T CA 0.807 62.969 62.100 0.105 0.000 1.095 25 T CB 0.218 69.137 68.868 0.084 0.000 0.930 25 T HN 0.462 nan 8.240 nan 0.000 0.508 26 G N 1.025 109.931 108.800 0.176 0.000 2.195 26 G HA2 -0.196 3.727 3.960 -0.062 0.000 0.246 26 G HA3 -0.196 3.727 3.960 -0.062 0.000 0.246 26 G C -0.214 174.865 174.900 0.299 0.000 0.984 26 G CA 0.007 45.298 45.100 0.319 0.000 0.633 26 G HN 0.591 nan 8.290 nan 0.000 0.525 27 D N -0.597 119.910 120.400 0.177 0.000 2.368 27 D HA 0.368 4.971 4.640 -0.062 0.000 0.240 27 D C 1.446 177.826 176.300 0.133 0.000 1.169 27 D CA 1.017 55.107 54.000 0.149 0.000 0.906 27 D CB 1.035 41.894 40.800 0.100 0.000 1.187 27 D HN 0.670 nan 8.370 nan 0.000 0.435 28 c N 0.774 119.452 118.600 0.129 0.000 4.784 28 c HA -0.170 4.363 4.570 -0.062 0.000 0.261 28 c C 2.006 176.182 174.090 0.142 0.000 1.492 28 c CA 0.116 56.515 56.329 0.117 0.000 1.622 28 c CB -2.509 40.057 42.510 0.094 0.000 1.855 28 c HN 0.780 nan 8.230 nan 0.000 0.662 29 N N 1.804 120.597 118.700 0.154 0.000 2.080 29 N HA -0.100 4.603 4.740 -0.062 0.000 0.189 29 N C 0.426 175.996 175.510 0.099 0.000 1.036 29 N CA 1.344 54.457 53.050 0.105 0.000 0.846 29 N CB -0.122 38.291 38.487 -0.125 0.000 1.015 29 N HN 0.796 nan 8.380 nan 0.000 0.423 30 N N 0.897 119.708 118.700 0.184 0.000 2.419 30 N HA 0.081 4.784 4.740 -0.062 0.000 0.264 30 N C 0.689 176.282 175.510 0.139 0.000 1.031 30 N CA -0.122 53.050 53.050 0.203 0.000 0.951 30 N CB 0.948 39.576 38.487 0.235 0.000 1.101 30 N HN 0.163 nan 8.380 nan 0.000 0.488 31 R N 2.468 123.038 120.500 0.118 0.000 2.075 31 R HA 0.029 4.332 4.340 -0.062 0.000 0.232 31 R C 1.796 178.135 176.300 0.065 0.000 1.126 31 R CA 1.227 57.374 56.100 0.078 0.000 0.963 31 R CB 0.200 30.537 30.300 0.061 0.000 0.858 31 R HN 0.542 nan 8.270 nan 0.000 0.435 32 R N -0.743 119.796 120.500 0.065 0.000 2.115 32 R HA 0.050 4.353 4.340 -0.062 0.000 0.226 32 R C 0.609 176.934 176.300 0.041 0.000 1.100 32 R CA 0.768 56.893 56.100 0.041 0.000 0.980 32 R CB 0.189 30.506 30.300 0.027 0.000 0.875 32 R HN -0.075 nan 8.270 nan 0.000 0.445 33 S N 0.196 115.933 115.700 0.061 0.000 2.158 33 S HA 0.267 4.700 4.470 -0.062 0.000 0.160 33 S C -2.166 172.488 174.600 0.089 0.000 1.693 33 S CA -1.642 56.594 58.200 0.059 0.000 1.251 33 S CB 1.091 64.321 63.200 0.050 0.000 1.153 33 S HN -0.100 nan 8.310 nan 0.000 0.439 34 P HA -0.124 nan 4.420 nan 0.000 0.217 34 P C 1.042 178.412 177.300 0.116 0.000 1.148 34 P CA 1.232 64.391 63.100 0.098 0.000 0.834 34 P CB 0.183 31.927 31.700 0.073 0.000 0.783 35 A N -1.801 121.077 122.820 0.097 0.000 2.251 35 A HA 0.063 4.346 4.320 -0.062 0.000 0.209 35 A C 0.832 178.484 177.584 0.115 0.000 1.187 35 A CA -0.116 51.980 52.037 0.097 0.000 0.823 35 A CB -0.976 18.063 19.000 0.065 0.000 0.846 35 A HN 0.089 nan 8.150 nan 0.000 0.486 36 L N 0.863 122.167 121.223 0.136 0.000 2.615 36 L HA 0.368 4.671 4.340 -0.062 0.000 0.271 36 L C 1.402 178.378 176.870 0.177 0.000 1.183 36 L CA 1.539 56.465 54.840 0.144 0.000 0.933 36 L CB -0.378 41.781 42.059 0.166 0.000 1.199 36 L HN 0.665 nan 8.230 nan 0.000 0.487 37 G N 2.843 111.662 108.800 0.030 0.000 2.176 37 G HA2 -0.200 3.723 3.960 -0.062 0.000 0.253 37 G HA3 -0.200 3.723 3.960 -0.062 0.000 0.253 37 G C 0.510 175.340 174.900 -0.116 0.000 0.979 37 G CA 0.216 45.192 45.100 -0.208 0.000 0.641 37 G HN 1.102 nan 8.290 nan 0.000 0.530 38 A N 0.097 122.955 122.820 0.064 0.000 2.346 38 A HA 0.855 5.138 4.320 -0.062 0.000 0.252 38 A C 1.040 178.656 177.584 0.054 0.000 1.089 38 A CA 0.994 53.093 52.037 0.104 0.000 0.797 38 A CB 0.405 19.472 19.000 0.113 0.000 1.047 38 A HN 2.079 nan 8.150 nan 0.000 0.494 39 A N 0.709 123.573 122.820 0.074 0.000 2.332 39 A HA 0.505 4.788 4.320 -0.062 0.000 0.258 39 A C 0.707 178.317 177.584 0.043 0.000 1.087 39 A CA -0.013 52.061 52.037 0.063 0.000 0.802 39 A CB -0.179 18.875 19.000 0.090 0.000 1.042 39 A HN 1.229 nan 8.150 nan 0.000 0.489 40 N N -0.344 118.373 118.700 0.027 0.000 2.776 40 N HA -0.117 4.586 4.740 -0.062 0.000 0.249 40 N C -0.438 175.065 175.510 -0.012 0.000 1.111 40 N CA 1.078 54.127 53.050 -0.002 0.000 0.711 40 N CB -0.712 37.773 38.487 -0.003 0.000 1.065 40 N HN 0.715 nan 8.380 nan 0.000 0.556 41 R N -0.153 120.346 120.500 -0.002 0.000 2.919 41 R HA 0.737 5.040 4.340 -0.062 0.000 0.260 41 R C 0.109 176.410 176.300 0.002 0.000 1.067 41 R CA -0.447 55.653 56.100 0.001 0.000 1.003 41 R CB 1.038 31.348 30.300 0.015 0.000 1.192 41 R HN 0.125 nan 8.270 nan 0.000 0.488 42 A N 1.486 124.314 122.820 0.013 0.000 2.445 42 A HA 0.299 4.582 4.320 -0.062 0.000 0.242 42 A C 0.301 177.903 177.584 0.030 0.000 1.075 42 A CA -0.303 51.751 52.037 0.027 0.000 0.777 42 A CB 0.062 19.091 19.000 0.048 0.000 1.013 42 A HN 0.551 nan 8.150 nan 0.000 0.493 43 L N 1.379 122.622 121.223 0.034 0.000 2.461 43 L HA 0.325 4.628 4.340 -0.062 0.000 0.272 43 L C 1.132 178.018 176.870 0.027 0.000 1.197 43 L CA -0.144 54.709 54.840 0.021 0.000 0.836 43 L CB 0.539 42.624 42.059 0.043 0.000 1.105 43 L HN 0.846 nan 8.230 nan 0.000 0.477 44 A N 4.326 127.145 122.820 -0.002 0.000 2.366 44 A HA 0.463 4.746 4.320 -0.062 0.000 0.249 44 A C -0.108 177.483 177.584 0.012 0.000 1.084 44 A CA -0.351 51.712 52.037 0.042 0.000 0.794 44 A CB 0.324 19.376 19.000 0.087 0.000 1.034 44 A HN 0.642 nan 8.150 nan 0.000 0.491 45 R N 0.795 121.369 120.500 0.124 0.000 2.360 45 R HA 0.153 4.456 4.340 -0.062 0.000 0.318 45 R C -0.437 176.061 176.300 0.330 0.000 0.950 45 R CA -0.408 55.786 56.100 0.157 0.000 0.837 45 R CB 0.923 31.324 30.300 0.168 0.000 1.165 45 R HN 0.953 nan 8.270 nan 0.000 0.458 46 W N 2.232 123.639 121.300 0.178 0.000 2.658 46 W HA 0.200 4.822 4.660 -0.064 0.000 0.263 46 W C 0.414 176.984 176.519 0.085 0.000 1.274 46 W CA 0.218 57.659 57.345 0.160 0.000 1.343 46 W CB 0.068 29.589 29.460 0.102 0.000 1.106 46 W HN 0.259 nan 8.180 nan 0.000 0.615 47 L N -0.346 121.018 121.223 0.236 0.000 2.393 47 L HA 0.368 4.671 4.340 -0.062 0.000 0.260 47 L C -2.169 174.730 176.870 0.048 0.000 1.002 47 L CA -2.098 52.751 54.840 0.015 0.000 0.818 47 L CB 2.027 43.868 42.059 -0.364 0.000 1.369 47 L HN -0.519 nan 8.230 nan 0.000 0.412 48 P HA 0.092 nan 4.420 nan 0.000 0.267 48 P C -0.711 176.595 177.300 0.010 0.000 1.200 48 P CA -0.179 62.943 63.100 0.037 0.000 0.772 48 P CB 0.571 32.286 31.700 0.025 0.000 0.855 49 A N 2.401 125.232 122.820 0.018 0.000 2.425 49 A HA 0.152 4.435 4.320 -0.062 0.000 0.242 49 A C 0.059 177.566 177.584 -0.128 0.000 1.077 49 A CA 0.008 51.989 52.037 -0.093 0.000 0.781 49 A CB -0.082 18.858 19.000 -0.101 0.000 1.020 49 A HN 0.570 nan 8.150 nan 0.000 0.494 50 E N 0.575 120.634 120.200 -0.235 0.000 2.207 50 E HA 0.424 4.737 4.350 -0.062 0.000 0.250 50 E C -1.762 174.753 176.600 -0.141 0.000 0.890 50 E CA 0.095 56.478 56.400 -0.027 0.000 0.749 50 E CB 1.159 30.944 29.700 0.142 0.000 1.193 50 E HN 0.665 nan 8.360 nan 0.000 0.423 51 Y N 0.462 120.724 120.300 -0.062 0.000 2.549 51 Y HA 0.141 4.653 4.550 -0.062 0.000 0.339 51 Y C 1.567 177.003 175.900 -0.774 0.000 1.053 51 Y CA -0.757 57.121 58.100 -0.371 0.000 1.105 51 Y CB 1.594 39.894 38.460 -0.267 0.000 1.258 51 Y HN 0.481 nan 8.280 nan 0.000 0.478 52 E N 0.740 120.414 120.200 -0.877 0.000 2.118 52 E HA -0.235 4.078 4.350 -0.062 0.000 0.195 52 E C 0.359 176.756 176.600 -0.339 0.000 0.992 52 E CA 1.840 57.727 56.400 -0.857 0.000 0.804 52 E CB 0.079 29.470 29.700 -0.516 0.000 0.741 52 E HN 0.813 nan 8.360 nan 0.000 0.458 53 D N -2.055 118.194 120.400 -0.252 0.000 2.501 53 D HA 0.130 4.733 4.640 -0.062 0.000 0.226 53 D C 1.114 177.347 176.300 -0.111 0.000 1.198 53 D CA 0.500 54.403 54.000 -0.162 0.000 0.830 53 D CB 0.381 41.064 40.800 -0.194 0.000 1.014 53 D HN 0.288 nan 8.370 nan 0.000 0.496 54 G N 0.560 109.323 108.800 -0.062 0.000 2.302 54 G HA2 -0.374 3.549 3.960 -0.062 0.000 0.263 54 G HA3 -0.374 3.549 3.960 -0.062 0.000 0.263 54 G C 0.877 175.803 174.900 0.044 0.000 0.995 54 G CA 0.862 45.972 45.100 0.016 0.000 0.622 54 G HN 0.446 nan 8.290 nan 0.000 0.538 55 L N -1.943 119.225 121.223 -0.092 0.000 2.515 55 L HA 0.674 4.977 4.340 -0.062 0.000 0.202 55 L C 2.435 178.941 176.870 -0.606 0.000 1.056 55 L CA 1.229 55.947 54.840 -0.203 0.000 0.847 55 L CB 0.057 41.986 42.059 -0.216 0.000 1.131 55 L HN 0.494 nan 8.230 nan 0.000 0.484 56 A N -1.546 120.767 122.820 -0.844 0.000 2.414 56 A HA 0.303 4.586 4.320 -0.062 0.000 0.165 56 A C -0.053 176.881 177.584 -1.084 0.000 1.718 56 A CA -0.185 51.121 52.037 -1.217 0.000 1.268 56 A CB 0.306 18.843 19.000 -0.772 0.000 1.547 56 A HN 0.040 nan 8.150 nan 0.000 0.462 57 L N 2.864 123.631 121.223 -0.759 0.000 2.360 57 L HA 0.380 4.683 4.340 -0.062 0.000 0.276 57 L C -2.206 174.445 176.870 -0.365 0.000 1.121 57 L CA -1.971 52.445 54.840 -0.707 0.000 0.845 57 L CB 0.469 42.106 42.059 -0.703 0.000 1.143 57 L HN 0.157 nan 8.230 nan 0.000 0.452 58 P HA 0.091 nan 4.420 nan 0.000 0.277 58 P C -0.468 176.832 177.300 -0.001 0.000 1.240 58 P CA -0.404 62.671 63.100 -0.042 0.000 0.798 58 P CB 0.456 32.107 31.700 -0.082 0.000 0.979 59 F N 0.887 120.935 119.950 0.163 0.000 2.578 59 F HA 0.300 4.789 4.527 -0.062 0.000 0.376 59 F C 1.967 177.913 175.800 0.243 0.000 1.085 59 F CA 2.123 60.227 58.000 0.173 0.000 1.260 59 F CB -0.075 39.013 39.000 0.146 0.000 1.095 59 F HN 0.712 nan 8.300 nan 0.000 0.573 60 G N 2.840 111.889 108.800 0.416 0.000 2.195 60 G HA2 -0.285 3.637 3.960 -0.062 0.000 0.224 60 G HA3 -0.285 3.637 3.960 -0.062 0.000 0.224 60 G C 0.954 176.074 174.900 0.366 0.000 0.990 60 G CA 0.134 45.450 45.100 0.361 0.000 0.639 60 G HN 0.781 nan 8.290 nan 0.000 0.514 61 W N 1.676 123.027 121.300 0.086 0.000 2.408 61 W HA 0.110 4.733 4.660 -0.062 0.000 0.311 61 W C 0.116 176.647 176.519 0.021 0.000 1.190 61 W CA 1.849 59.181 57.345 -0.022 0.000 1.321 61 W CB -0.128 29.194 29.460 -0.230 0.000 1.143 61 W HN 0.191 nan 8.180 nan 0.000 0.501 62 T N 3.008 117.713 114.554 0.252 0.000 2.811 62 T HA 0.140 4.453 4.350 -0.062 0.000 0.309 62 T C -0.203 174.553 174.700 0.093 0.000 1.005 62 T CA -0.259 61.923 62.100 0.136 0.000 0.955 62 T CB 0.907 69.879 68.868 0.174 0.000 0.970 62 T HN -0.081 nan 8.240 nan 0.000 0.496 63 Q N 2.630 122.452 119.800 0.036 0.000 2.892 63 Q HA 0.118 4.421 4.340 -0.062 0.000 0.237 63 Q C 1.431 177.455 176.000 0.040 0.000 1.157 63 Q CA 0.187 56.013 55.803 0.038 0.000 0.939 63 Q CB -0.370 28.369 28.738 0.002 0.000 1.715 63 Q HN 0.662 nan 8.270 nan 0.000 0.451 64 R N -1.437 119.100 120.500 0.061 0.000 2.366 64 R HA 0.136 4.439 4.340 -0.062 0.000 0.223 64 R C -0.603 175.736 176.300 0.065 0.000 0.861 64 R CA -0.163 55.967 56.100 0.051 0.000 1.226 64 R CB 0.695 31.018 30.300 0.039 0.000 1.693 64 R HN 0.016 nan 8.270 nan 0.000 0.451 65 K N 2.101 122.560 120.400 0.097 0.000 2.270 65 K HA 0.281 4.564 4.320 -0.062 0.000 0.255 65 K C -0.516 176.182 176.600 0.163 0.000 0.936 65 K CA -0.405 55.953 56.287 0.117 0.000 0.809 65 K CB 2.284 34.857 32.500 0.122 0.000 1.131 65 K HN 0.195 nan 8.250 nan 0.000 0.427 66 T N -0.739 113.902 114.554 0.146 0.000 2.923 66 T HA 0.397 4.710 4.350 -0.062 0.000 0.281 66 T C -0.060 174.754 174.700 0.191 0.000 0.995 66 T CA -0.935 61.252 62.100 0.145 0.000 0.985 66 T CB 1.535 70.434 68.868 0.052 0.000 1.114 66 T HN 0.526 nan 8.240 nan 0.000 0.548 67 R N 1.027 121.585 120.500 0.097 0.000 2.337 67 R HA 0.289 4.592 4.340 -0.062 0.000 0.319 67 R C -0.339 175.955 176.300 -0.010 0.000 0.954 67 R CA -0.395 55.641 56.100 -0.107 0.000 0.840 67 R CB -0.026 30.013 30.300 -0.436 0.000 1.164 67 R HN 0.841 nan 8.270 nan 0.000 0.472 68 N N 3.055 121.752 118.700 -0.006 0.000 2.725 68 N HA -0.209 4.494 4.740 -0.062 0.000 0.249 68 N C 0.518 176.016 175.510 -0.020 0.000 1.103 68 N CA 1.576 54.644 53.050 0.029 0.000 0.707 68 N CB -0.977 37.555 38.487 0.076 0.000 1.043 68 N HN 1.077 nan 8.380 nan 0.000 0.553 69 G N -2.127 106.605 108.800 -0.114 0.000 2.194 69 G HA2 -0.285 3.638 3.960 -0.062 0.000 0.236 69 G HA3 -0.285 3.638 3.960 -0.062 0.000 0.236 69 G C -0.106 174.425 174.900 -0.616 0.000 0.987 69 G CA 0.318 45.191 45.100 -0.380 0.000 0.635 69 G HN 0.368 nan 8.290 nan 0.000 0.520 70 F N 0.238 120.202 119.950 0.023 0.000 2.577 70 F HA 0.725 5.215 4.527 -0.062 0.000 0.318 70 F C 0.788 176.606 175.800 0.031 0.000 1.065 70 F CA -1.180 56.835 58.000 0.025 0.000 0.929 70 F CB 1.344 40.358 39.000 0.024 0.000 1.237 70 F HN -0.089 nan 8.300 nan 0.000 0.468 71 R N 1.076 121.714 120.500 0.229 0.000 2.543 71 R HA 0.438 4.741 4.340 -0.062 0.000 0.277 71 R C -0.760 175.613 176.300 0.122 0.000 1.074 71 R CA -0.564 55.624 56.100 0.147 0.000 1.076 71 R CB 0.872 31.233 30.300 0.102 0.000 0.993 71 R HN 0.538 nan 8.270 nan 0.000 0.459 72 V N 1.694 121.674 119.914 0.110 0.000 2.583 72 V HA 0.374 4.457 4.120 -0.062 0.000 0.287 72 V C -1.724 174.356 176.094 -0.025 0.000 1.051 72 V CA -1.821 60.518 62.300 0.064 0.000 1.010 72 V CB 0.682 32.585 31.823 0.134 0.000 0.988 72 V HN 0.706 nan 8.190 nan 0.000 0.478 73 P HA 0.299 nan 4.420 nan 0.000 0.274 73 P C -0.202 177.019 177.300 -0.132 0.000 1.231 73 P CA -0.576 62.401 63.100 -0.205 0.000 0.790 73 P CB 0.915 32.367 31.700 -0.413 0.000 0.951 74 L N 1.551 122.716 121.223 -0.096 0.000 2.525 74 L HA -0.023 4.280 4.340 -0.062 0.000 0.278 74 L C 2.045 178.868 176.870 -0.078 0.000 1.218 74 L CA -0.176 54.615 54.840 -0.081 0.000 0.878 74 L CB 0.149 42.168 42.059 -0.066 0.000 1.127 74 L HN 0.506 nan 8.230 nan 0.000 0.492 75 A N 3.623 126.389 122.820 -0.092 0.000 1.917 75 A HA -0.241 4.041 4.320 -0.062 0.000 0.219 75 A C 2.277 179.850 177.584 -0.019 0.000 1.182 75 A CA 1.971 53.971 52.037 -0.062 0.000 0.633 75 A CB -0.377 18.533 19.000 -0.150 0.000 0.819 75 A HN 0.855 nan 8.150 nan 0.000 0.448 76 R N 0.178 120.661 120.500 -0.029 0.000 2.148 76 R HA -0.060 4.242 4.340 -0.062 0.000 0.223 76 R C 1.930 178.253 176.300 0.039 0.000 1.088 76 R CA 1.857 57.977 56.100 0.033 0.000 0.985 76 R CB -0.500 29.855 30.300 0.092 0.000 0.880 76 R HN 0.709 nan 8.270 nan 0.000 0.451 77 E N -0.700 119.505 120.200 0.009 0.000 2.107 77 E HA -0.095 4.218 4.350 -0.062 0.000 0.191 77 E C 1.578 178.180 176.600 0.003 0.000 0.982 77 E CA 1.158 57.557 56.400 -0.001 0.000 0.809 77 E CB 0.128 29.811 29.700 -0.029 0.000 0.756 77 E HN 0.188 nan 8.360 nan 0.000 0.459 78 V N 0.623 120.537 119.914 0.001 0.000 2.407 78 V HA -0.243 3.840 4.120 -0.062 0.000 0.248 78 V C 2.448 178.601 176.094 0.099 0.000 1.055 78 V CA 1.823 64.147 62.300 0.041 0.000 1.049 78 V CB -0.520 31.350 31.823 0.078 0.000 0.662 78 V HN 0.319 nan 8.190 nan 0.000 0.455 79 S N 0.530 116.295 115.700 0.107 0.000 2.356 79 S HA -0.228 4.204 4.470 -0.062 0.000 0.223 79 S C 1.933 176.594 174.600 0.100 0.000 1.032 79 S CA 1.996 60.276 58.200 0.134 0.000 1.005 79 S CB -0.425 62.844 63.200 0.116 0.000 0.867 79 S HN 0.663 nan 8.310 nan 0.000 0.449 80 N N 1.201 119.939 118.700 0.064 0.000 2.120 80 N HA -0.024 4.679 4.740 -0.062 0.000 0.188 80 N C 1.653 177.191 175.510 0.046 0.000 1.024 80 N CA 1.189 54.264 53.050 0.042 0.000 0.852 80 N CB -0.283 38.214 38.487 0.018 0.000 1.003 80 N HN 0.531 nan 8.380 nan 0.000 0.424 81 K N -0.284 120.143 120.400 0.044 0.000 2.314 81 K HA 0.230 4.513 4.320 -0.062 0.000 0.198 81 K C 1.411 178.044 176.600 0.056 0.000 1.045 81 K CA 0.463 56.773 56.287 0.040 0.000 0.988 81 K CB 0.671 33.184 32.500 0.022 0.000 0.783 81 K HN 0.162 nan 8.250 nan 0.000 0.484 82 I N -0.750 119.866 120.570 0.076 0.000 3.812 82 I HA -0.055 4.078 4.170 -0.062 0.000 0.292 82 I C 1.669 177.849 176.117 0.106 0.000 1.206 82 I CA 0.459 61.808 61.300 0.080 0.000 1.370 82 I CB 0.375 38.425 38.000 0.083 0.000 1.328 82 I HN -0.186 nan 8.210 nan 0.000 0.453 83 V N 1.363 121.363 119.914 0.142 0.000 3.052 83 V HA 0.145 4.228 4.120 -0.062 0.000 0.254 83 V C 1.374 177.605 176.094 0.229 0.000 1.100 83 V CA 0.736 63.150 62.300 0.190 0.000 1.112 83 V CB -0.637 31.342 31.823 0.261 0.000 0.738 83 V HN 0.369 nan 8.190 nan 0.000 0.469 84 G N -0.342 108.566 108.800 0.180 0.000 2.504 84 G HA2 0.527 4.450 3.960 -0.062 0.000 0.288 84 G HA3 0.527 4.450 3.960 -0.062 0.000 0.288 84 G C -0.980 174.075 174.900 0.258 0.000 1.182 84 G CA -0.127 45.071 45.100 0.164 0.000 0.894 84 G HN 0.496 nan 8.290 nan 0.000 0.521 85 Y N -1.920 118.413 120.300 0.055 0.000 2.702 85 Y HA 0.517 5.030 4.550 -0.062 0.000 0.336 85 Y C -0.384 175.544 175.900 0.045 0.000 1.203 85 Y CA -1.213 56.915 58.100 0.047 0.000 1.072 85 Y CB 0.831 39.321 38.460 0.050 0.000 1.327 85 Y HN 0.287 nan 8.280 nan 0.000 0.456 86 L N 0.059 121.346 121.223 0.106 0.000 2.467 86 L HA 0.229 4.532 4.340 -0.062 0.000 0.213 86 L C -0.068 176.862 176.870 0.101 0.000 1.053 86 L CA 0.253 55.100 54.840 0.012 0.000 0.847 86 L CB 0.303 42.383 42.059 0.035 0.000 1.075 86 L HN 0.643 nan 8.230 nan 0.000 0.479 87 D N 1.017 121.566 120.400 0.248 0.000 2.365 87 D HA 0.033 4.636 4.640 -0.062 0.000 0.237 87 D C 0.853 177.339 176.300 0.310 0.000 1.190 87 D CA 0.133 54.263 54.000 0.217 0.000 0.867 87 D CB 1.005 41.894 40.800 0.149 0.000 1.050 87 D HN 0.010 nan 8.370 nan 0.000 0.491 88 E N 2.324 122.670 120.200 0.244 0.000 2.481 88 E HA -0.069 4.244 4.350 -0.062 0.000 0.195 88 E C 0.337 177.031 176.600 0.157 0.000 1.047 88 E CA 0.100 56.657 56.400 0.262 0.000 0.867 88 E CB 0.077 29.893 29.700 0.193 0.000 0.858 88 E HN 0.653 nan 8.360 nan 0.000 0.513 89 E N 0.367 120.637 120.200 0.117 0.000 2.415 89 E HA 0.113 4.426 4.350 -0.062 0.000 0.263 89 E C 0.667 177.303 176.600 0.061 0.000 0.995 89 E CA 0.688 57.136 56.400 0.080 0.000 0.915 89 E CB 0.207 29.946 29.700 0.065 0.000 0.951 89 E HN 0.220 nan 8.360 nan 0.000 0.449 90 G N 2.983 111.814 108.800 0.052 0.000 2.168 90 G HA2 -0.294 3.629 3.960 -0.062 0.000 0.263 90 G HA3 -0.294 3.629 3.960 -0.062 0.000 0.263 90 G C 0.663 175.578 174.900 0.024 0.000 0.977 90 G CA 0.278 45.399 45.100 0.035 0.000 0.659 90 G HN 0.544 nan 8.290 nan 0.000 0.533 91 V N 0.606 120.542 119.914 0.036 0.000 3.406 91 V HA 0.334 4.417 4.120 -0.062 0.000 0.263 91 V C 1.641 177.764 176.094 0.049 0.000 1.172 91 V CA 0.761 63.072 62.300 0.018 0.000 1.140 91 V CB -0.126 31.715 31.823 0.030 0.000 0.784 91 V HN 0.430 nan 8.190 nan 0.000 0.467 92 L N 0.822 122.085 121.223 0.067 0.000 2.439 92 L HA 0.229 4.532 4.340 -0.062 0.000 0.269 92 L C 0.309 177.220 176.870 0.069 0.000 1.179 92 L CA -0.035 54.853 54.840 0.081 0.000 0.828 92 L CB 0.122 42.231 42.059 0.084 0.000 1.106 92 L HN 0.092 nan 8.230 nan 0.000 0.467 93 D N 2.092 122.542 120.400 0.084 0.000 2.339 93 D HA -0.002 4.601 4.640 -0.062 0.000 0.256 93 D C 0.692 177.021 176.300 0.048 0.000 1.214 93 D CA -0.124 53.914 54.000 0.064 0.000 0.877 93 D CB 1.262 42.114 40.800 0.085 0.000 1.111 93 D HN 0.408 nan 8.370 nan 0.000 0.478 94 Q N 2.534 122.351 119.800 0.028 0.000 2.436 94 Q HA -0.091 4.212 4.340 -0.062 0.000 0.209 94 Q C 0.466 176.473 176.000 0.012 0.000 0.965 94 Q CA 0.680 56.499 55.803 0.026 0.000 0.910 94 Q CB 0.095 28.845 28.738 0.020 0.000 0.980 94 Q HN 0.380 nan 8.270 nan 0.000 0.491 95 N N 0.388 119.079 118.700 -0.016 0.000 2.517 95 N HA 0.071 4.774 4.740 -0.062 0.000 0.285 95 N C -1.254 174.203 175.510 -0.088 0.000 1.528 95 N CA -0.044 52.981 53.050 -0.042 0.000 0.892 95 N CB 0.525 38.976 38.487 -0.060 0.000 1.356 95 N HN -0.153 nan 8.380 nan 0.000 0.495 96 R N 0.265 120.736 120.500 -0.049 0.000 2.510 96 R HA 0.303 4.606 4.340 -0.062 0.000 0.287 96 R C -0.346 176.021 176.300 0.111 0.000 1.084 96 R CA -0.486 55.576 56.100 -0.063 0.000 0.934 96 R CB 1.074 31.241 30.300 -0.222 0.000 1.201 96 R HN 0.290 nan 8.270 nan 0.000 0.431 97 S N 1.788 117.592 115.700 0.173 0.000 2.617 97 S HA 0.212 4.645 4.470 -0.062 0.000 0.259 97 S C 1.429 176.187 174.600 0.264 0.000 1.301 97 S CA -0.732 57.587 58.200 0.197 0.000 0.984 97 S CB 0.759 64.061 63.200 0.170 0.000 0.954 97 S HN 0.653 nan 8.310 nan 0.000 0.572 98 L N 0.074 121.423 121.223 0.210 0.000 2.131 98 L HA -0.045 4.258 4.340 -0.062 0.000 0.210 98 L C 2.341 179.340 176.870 0.214 0.000 1.092 98 L CA 1.054 56.013 54.840 0.197 0.000 0.759 98 L CB -0.544 41.600 42.059 0.142 0.000 0.903 98 L HN 0.797 nan 8.230 nan 0.000 0.435 99 L N -0.660 120.691 121.223 0.212 0.000 2.187 99 L HA -0.269 4.034 4.340 -0.062 0.000 0.213 99 L C 2.191 179.311 176.870 0.417 0.000 1.100 99 L CA 1.648 56.607 54.840 0.198 0.000 0.765 99 L CB -0.671 41.402 42.059 0.022 0.000 0.904 99 L HN 0.218 nan 8.230 nan 0.000 0.437 100 F N -0.510 119.660 119.950 0.367 0.000 2.134 100 F HA -0.263 4.225 4.527 -0.065 0.000 0.299 100 F C 2.382 178.358 175.800 0.293 0.000 1.097 100 F CA 2.164 60.379 58.000 0.359 0.000 1.264 100 F CB -0.403 38.754 39.000 0.261 0.000 1.001 100 F HN 0.217 nan 8.300 nan 0.000 0.479 101 M N 0.336 119.995 119.600 0.098 0.000 2.099 101 M HA -0.205 4.237 4.480 -0.062 0.000 0.262 101 M C 2.179 178.422 176.300 -0.095 0.000 1.067 101 M CA 1.906 57.167 55.300 -0.065 0.000 1.124 101 M CB -0.995 31.644 32.600 0.065 0.000 1.353 101 M HN 0.348 nan 8.290 nan 0.000 0.410 102 Q N -0.145 119.657 119.800 0.003 0.000 2.170 102 Q HA -0.201 4.102 4.340 -0.062 0.000 0.203 102 Q C 1.863 177.805 176.000 -0.097 0.000 0.976 102 Q CA 2.017 57.795 55.803 -0.041 0.000 0.858 102 Q CB -0.844 27.912 28.738 0.030 0.000 0.907 102 Q HN 0.715 nan 8.270 nan 0.000 0.433 103 W N -0.150 121.020 121.300 -0.217 0.000 2.402 103 W HA -0.045 4.578 4.660 -0.060 0.000 0.286 103 W C 1.544 177.742 176.519 -0.535 0.000 1.221 103 W CA 1.337 58.489 57.345 -0.321 0.000 1.257 103 W CB -0.288 29.013 29.460 -0.264 0.000 1.120 103 W HN 0.319 nan 8.180 nan 0.000 0.551 104 G N 0.347 108.807 108.800 -0.566 0.000 2.418 104 G HA2 -0.356 3.567 3.960 -0.062 0.000 0.217 104 G HA3 -0.356 3.567 3.960 -0.062 0.000 0.217 104 G C 1.408 175.868 174.900 -0.733 0.000 1.158 104 G CA 1.031 45.776 45.100 -0.592 0.000 0.771 104 G HN 0.388 nan 8.290 nan 0.000 0.545 105 Q N -0.614 118.800 119.800 -0.643 0.000 2.167 105 Q HA -0.053 4.250 4.340 -0.062 0.000 0.202 105 Q C 2.426 177.921 176.000 -0.841 0.000 0.970 105 Q CA 0.746 56.102 55.803 -0.745 0.000 0.855 105 Q CB -0.104 28.287 28.738 -0.577 0.000 0.911 105 Q HN 0.452 nan 8.270 nan 0.000 0.438 106 I N -0.603 119.535 120.570 -0.720 0.000 2.202 106 I HA -0.236 3.897 4.170 -0.062 0.000 0.242 106 I C 2.146 177.919 176.117 -0.574 0.000 1.091 106 I CA 0.795 61.682 61.300 -0.688 0.000 1.368 106 I CB -0.482 36.999 38.000 -0.866 0.000 1.058 106 I HN 0.023 nan 8.210 nan 0.000 0.410 107 V N 0.765 120.293 119.914 -0.643 0.000 2.287 107 V HA -0.327 3.756 4.120 -0.062 0.000 0.248 107 V C 2.358 178.483 176.094 0.053 0.000 1.053 107 V CA 2.242 64.415 62.300 -0.212 0.000 1.027 107 V CB -0.770 31.059 31.823 0.011 0.000 0.646 107 V HN 0.541 nan 8.190 nan 0.000 0.447 108 D N -0.491 119.797 120.400 -0.187 0.000 2.123 108 D HA -0.243 4.360 4.640 -0.062 0.000 0.196 108 D C 1.940 178.279 176.300 0.065 0.000 0.992 108 D CA 1.844 55.737 54.000 -0.179 0.000 0.833 108 D CB -0.198 40.121 40.800 -0.802 0.000 0.954 108 D HN 0.688 nan 8.370 nan 0.000 0.455 109 H N -0.566 118.394 119.070 -0.183 0.000 2.495 109 H HA -0.072 4.447 4.556 -0.062 0.000 0.287 109 H C 1.681 176.977 175.328 -0.052 0.000 1.033 109 H CA 0.604 56.572 56.048 -0.134 0.000 1.307 109 H CB 0.360 30.019 29.762 -0.172 0.000 1.401 109 H HN 0.193 nan 8.280 nan 0.000 0.555 110 D N 0.807 121.262 120.400 0.092 0.000 2.183 110 D HA -0.084 4.519 4.640 -0.062 0.000 0.203 110 D C 1.973 178.361 176.300 0.148 0.000 0.969 110 D CA 0.637 54.698 54.000 0.102 0.000 0.842 110 D CB 0.332 41.189 40.800 0.095 0.000 0.957 110 D HN 0.369 nan 8.370 nan 0.000 0.484 111 L N 0.021 121.353 121.223 0.182 0.000 2.253 111 L HA 0.134 4.436 4.340 -0.062 0.000 0.205 111 L C 0.459 177.421 176.870 0.153 0.000 1.078 111 L CA 0.455 55.401 54.840 0.176 0.000 0.805 111 L CB 0.072 42.281 42.059 0.249 0.000 0.963 111 L HN -0.016 nan 8.230 nan 0.000 0.459 112 D N -1.436 119.072 120.400 0.179 0.000 2.753 112 D HA 0.354 4.957 4.640 -0.062 0.000 0.224 112 D C -1.483 174.944 176.300 0.212 0.000 1.213 112 D CA -0.370 53.730 54.000 0.167 0.000 0.833 112 D CB 3.093 43.990 40.800 0.162 0.000 1.607 112 D HN -0.226 nan 8.370 nan 0.000 0.463 113 F N 0.983 120.932 119.950 -0.001 0.000 2.839 113 F HA 0.521 5.012 4.527 -0.061 0.000 0.344 113 F C -1.704 174.094 175.800 -0.003 0.000 1.242 113 F CA -1.047 56.938 58.000 -0.026 0.000 1.091 113 F CB 1.679 40.668 39.000 -0.018 0.000 1.374 113 F HN 0.591 nan 8.300 nan 0.000 0.553 114 A N 7.493 130.258 122.820 -0.091 0.000 2.654 114 A HA 0.715 4.998 4.320 -0.062 0.000 0.345 114 A C -2.700 174.633 177.584 -0.418 0.000 1.368 114 A CA -1.497 50.426 52.037 -0.191 0.000 0.895 114 A CB -0.406 18.654 19.000 0.101 0.000 1.143 114 A HN 0.423 nan 8.150 nan 0.000 0.490 115 P HA 0.142 nan 4.420 nan 0.000 0.269 115 P C 0.088 177.205 177.300 -0.306 0.000 1.209 115 P CA 0.005 62.675 63.100 -0.718 0.000 0.776 115 P CB 0.583 31.829 31.700 -0.756 0.000 0.876 116 E N 0.124 120.195 120.200 -0.215 0.000 2.408 116 E HA 0.131 4.444 4.350 -0.062 0.000 0.259 116 E C 0.220 176.740 176.600 -0.132 0.000 1.110 116 E CA -0.124 56.201 56.400 -0.124 0.000 0.929 116 E CB 0.319 29.953 29.700 -0.110 0.000 0.971 116 E HN 0.487 nan 8.360 nan 0.000 0.438 117 T N -0.801 113.718 114.554 -0.058 0.000 2.898 117 T HA 0.052 4.365 4.350 -0.062 0.000 0.301 117 T C 0.650 175.259 174.700 -0.152 0.000 1.049 117 T CA -0.483 61.577 62.100 -0.066 0.000 1.095 117 T CB 1.665 70.560 68.868 0.045 0.000 0.976 117 T HN 0.616 nan 8.240 nan 0.000 0.539 118 E N 0.608 120.710 120.200 -0.163 0.000 2.343 118 E HA 0.176 4.489 4.350 -0.062 0.000 0.223 118 E C 0.344 176.845 176.600 -0.164 0.000 0.977 118 E CA -0.261 56.017 56.400 -0.203 0.000 1.027 118 E CB -0.010 29.576 29.700 -0.191 0.000 1.769 118 E HN 0.517 nan 8.360 nan 0.000 0.531 119 L N 0.060 121.209 121.223 -0.124 0.000 4.137 119 L HA -0.228 4.075 4.340 -0.062 0.000 0.421 119 L C 0.020 176.834 176.870 -0.093 0.000 1.162 119 L CA 1.213 56.001 54.840 -0.087 0.000 0.978 119 L CB -1.689 40.343 42.059 -0.045 0.000 1.957 119 L HN 0.353 nan 8.230 nan 0.000 0.978 120 G N -0.608 108.112 108.800 -0.133 0.000 2.618 120 G HA2 0.610 4.533 3.960 -0.062 0.000 0.289 120 G HA3 0.610 4.533 3.960 -0.062 0.000 0.289 120 G C -0.583 174.229 174.900 -0.148 0.000 1.493 120 G CA 0.290 45.308 45.100 -0.137 0.000 1.133 120 G HN 0.243 nan 8.290 nan 0.000 0.578 121 S N 1.955 117.584 115.700 -0.118 0.000 2.789 121 S HA 0.575 5.008 4.470 -0.062 0.000 0.286 121 S C 0.042 174.583 174.600 -0.098 0.000 1.153 121 S CA -0.889 57.243 58.200 -0.114 0.000 1.084 121 S CB 1.376 64.514 63.200 -0.103 0.000 1.036 121 S HN 1.057 nan 8.310 nan 0.000 0.484 122 N N 0.938 119.572 118.700 -0.110 0.000 2.932 122 N HA -0.164 4.539 4.740 -0.062 0.000 0.247 122 N C -0.817 174.625 175.510 -0.113 0.000 1.101 122 N CA 0.659 53.641 53.050 -0.113 0.000 0.672 122 N CB -0.539 37.898 38.487 -0.085 0.000 0.985 122 N HN 0.888 nan 8.380 nan 0.000 0.561 123 E N -0.546 119.581 120.200 -0.122 0.000 2.256 123 E HA 0.414 4.727 4.350 -0.062 0.000 0.267 123 E C -0.021 176.541 176.600 -0.063 0.000 0.892 123 E CA -0.437 55.919 56.400 -0.073 0.000 0.775 123 E CB 0.854 30.517 29.700 -0.061 0.000 1.207 123 E HN 0.370 nan 8.360 nan 0.000 0.420 124 H N 1.236 120.320 119.070 0.023 0.000 2.652 124 H HA 0.181 4.700 4.556 -0.062 0.000 0.274 124 H C 1.249 176.631 175.328 0.090 0.000 1.021 124 H CA 0.442 56.522 56.048 0.054 0.000 1.187 124 H CB 0.875 30.667 29.762 0.050 0.000 1.505 124 H HN 0.437 nan 8.280 nan 0.000 0.530 125 S N 0.417 116.237 115.700 0.200 0.000 2.436 125 S HA -0.065 4.368 4.470 -0.062 0.000 0.228 125 S C 1.629 176.398 174.600 0.282 0.000 1.014 125 S CA 0.766 59.092 58.200 0.210 0.000 0.950 125 S CB 0.103 63.404 63.200 0.169 0.000 0.784 125 S HN 0.362 nan 8.310 nan 0.000 0.504 126 K N 0.132 120.650 120.400 0.196 0.000 2.486 126 K HA 0.087 4.370 4.320 -0.062 0.000 0.194 126 K C 1.423 178.201 176.600 0.296 0.000 1.033 126 K CA 1.071 57.500 56.287 0.236 0.000 1.004 126 K CB 0.043 32.529 32.500 -0.022 0.000 0.798 126 K HN 0.280 nan 8.250 nan 0.000 0.495 127 T N 0.209 114.924 114.554 0.268 0.000 3.056 127 T HA -0.061 4.252 4.350 -0.062 0.000 0.241 127 T C 1.666 176.531 174.700 0.275 0.000 1.006 127 T CA 0.140 62.396 62.100 0.260 0.000 1.115 127 T CB 0.217 69.285 68.868 0.332 0.000 0.939 127 T HN 0.175 nan 8.240 nan 0.000 0.462 128 Q N 0.060 120.039 119.800 0.298 0.000 2.226 128 Q HA -0.142 4.161 4.340 -0.062 0.000 0.204 128 Q C 2.347 178.501 176.000 0.257 0.000 0.975 128 Q CA 1.210 57.201 55.803 0.313 0.000 0.866 128 Q CB -0.283 28.568 28.738 0.187 0.000 0.915 128 Q HN 0.516 nan 8.270 nan 0.000 0.440 129 c N -0.091 118.645 118.600 0.226 0.000 2.522 129 c HA -0.004 4.529 4.570 -0.062 0.000 0.280 129 c C 2.492 176.604 174.090 0.037 0.000 1.303 129 c CA 0.929 57.328 56.329 0.117 0.000 1.709 129 c CB -0.502 42.081 42.510 0.122 0.000 2.071 129 c HN 0.667 nan 8.230 nan 0.000 0.492 130 E N -0.016 120.246 120.200 0.103 0.000 2.076 130 E HA -0.172 4.141 4.350 -0.062 0.000 0.190 130 E C 1.945 178.503 176.600 -0.070 0.000 0.979 130 E CA 1.080 57.495 56.400 0.025 0.000 0.807 130 E CB -0.066 29.723 29.700 0.149 0.000 0.761 130 E HN 0.468 nan 8.360 nan 0.000 0.454 131 E N -0.717 119.424 120.200 -0.099 0.000 2.158 131 E HA -0.088 4.225 4.350 -0.062 0.000 0.191 131 E C 0.696 176.877 176.600 -0.697 0.000 0.982 131 E CA 1.097 57.248 56.400 -0.416 0.000 0.823 131 E CB 0.115 29.503 29.700 -0.520 0.000 0.766 131 E HN 0.410 nan 8.360 nan 0.000 0.468 132 Y N -2.807 117.486 120.300 -0.011 0.000 2.527 132 Y HA 0.213 4.726 4.550 -0.062 0.000 0.247 132 Y C 0.563 176.430 175.900 -0.055 0.000 1.138 132 Y CA -0.173 57.910 58.100 -0.029 0.000 1.228 132 Y CB 0.367 38.814 38.460 -0.022 0.000 1.252 132 Y HN -0.134 nan 8.280 nan 0.000 0.531 133 c N 1.849 120.462 118.600 0.021 0.000 4.365 133 c HA -0.175 4.358 4.570 -0.062 0.000 0.299 133 c C 0.150 174.221 174.090 -0.032 0.000 1.409 133 c CA -0.841 55.455 56.329 -0.055 0.000 2.007 133 c CB -2.927 39.515 42.510 -0.114 0.000 1.264 133 c HN 0.226 nan 8.230 nan 0.000 0.777 134 I N 1.326 121.912 120.570 0.026 0.000 2.337 134 I HA 0.233 4.366 4.170 -0.062 0.000 0.291 134 I C 0.628 176.728 176.117 -0.029 0.000 1.046 134 I CA 0.586 61.884 61.300 -0.002 0.000 1.324 134 I CB 0.562 38.578 38.000 0.025 0.000 1.409 134 I HN 0.536 nan 8.210 nan 0.000 0.494 135 Q N 4.819 124.555 119.800 -0.108 0.000 2.327 135 Q HA 0.568 4.871 4.340 -0.062 0.000 0.254 135 Q C -0.265 175.663 176.000 -0.119 0.000 0.952 135 Q CA -0.289 55.403 55.803 -0.185 0.000 0.884 135 Q CB 1.352 29.834 28.738 -0.427 0.000 1.224 135 Q HN 0.937 nan 8.270 nan 0.000 0.422 136 G N 2.718 111.552 108.800 0.057 0.000 2.351 136 G HA2 0.214 4.137 3.960 -0.062 0.000 0.296 136 G HA3 0.214 4.137 3.960 -0.062 0.000 0.296 136 G C -1.349 173.771 174.900 0.368 0.000 1.685 136 G CA -0.252 45.004 45.100 0.260 0.000 0.936 136 G HN 0.799 nan 8.290 nan 0.000 0.714 137 D N 0.040 120.662 120.400 0.369 0.000 3.245 137 D HA -0.233 4.370 4.640 -0.062 0.000 0.196 137 D C 1.277 177.750 176.300 0.289 0.000 1.370 137 D CA 1.192 55.329 54.000 0.228 0.000 1.087 137 D CB -0.336 40.572 40.800 0.179 0.000 0.612 137 D HN 0.509 nan 8.370 nan 0.000 0.704 138 N N -0.049 118.804 118.700 0.255 0.000 2.609 138 N HA -0.046 4.657 4.740 -0.062 0.000 0.190 138 N C 0.594 176.363 175.510 0.431 0.000 1.157 138 N CA 0.401 53.639 53.050 0.313 0.000 0.918 138 N CB -0.384 38.275 38.487 0.286 0.000 0.978 138 N HN 0.347 nan 8.380 nan 0.000 0.448 139 c N 1.338 120.171 118.600 0.388 0.000 2.325 139 c HA 0.433 4.966 4.570 -0.062 0.000 0.347 139 c C -0.406 173.885 174.090 0.335 0.000 1.263 139 c CA -0.754 55.707 56.329 0.220 0.000 1.806 139 c CB -1.423 41.171 42.510 0.139 0.000 2.405 139 c HN 0.273 nan 8.230 nan 0.000 0.537 140 F N 9.190 129.221 119.950 0.135 0.000 2.769 140 F HA 0.475 4.965 4.527 -0.062 0.000 0.358 140 F C -2.549 173.255 175.800 0.007 0.000 1.285 140 F CA -3.093 54.994 58.000 0.144 0.000 1.199 140 F CB 0.472 39.723 39.000 0.418 0.000 1.558 140 F HN 0.442 nan 8.300 nan 0.000 0.583 141 P HA 0.098 nan 4.420 nan 0.000 0.266 141 P C -0.086 176.945 177.300 -0.449 0.000 1.195 141 P CA 0.359 63.297 63.100 -0.270 0.000 0.768 141 P CB 0.855 32.416 31.700 -0.232 0.000 0.838 142 I N 3.612 123.918 120.570 -0.439 0.000 2.291 142 I HA 0.154 4.287 4.170 -0.062 0.000 0.290 142 I C 0.580 176.395 176.117 -0.504 0.000 1.050 142 I CA -0.386 60.633 61.300 -0.469 0.000 1.245 142 I CB 0.254 38.032 38.000 -0.369 0.000 1.405 142 I HN 0.127 nan 8.210 nan 0.000 0.478 143 M N 6.198 125.552 119.600 -0.410 0.000 2.250 143 M HA 0.350 4.793 4.480 -0.062 0.000 0.344 143 M C -0.288 175.839 176.300 -0.288 0.000 1.150 143 M CA -0.041 55.024 55.300 -0.391 0.000 1.147 143 M CB 0.322 32.785 32.600 -0.228 0.000 1.498 143 M HN 0.246 nan 8.290 nan 0.000 0.461 144 F N 3.747 123.634 119.950 -0.106 0.000 2.384 144 F HA 0.339 4.829 4.527 -0.062 0.000 0.338 144 F C -1.347 174.408 175.800 -0.074 0.000 1.103 144 F CA -1.624 56.322 58.000 -0.090 0.000 1.157 144 F CB 0.637 39.584 39.000 -0.087 0.000 1.167 144 F HN 0.380 nan 8.300 nan 0.000 0.529 145 P HA 0.086 nan 4.420 nan 0.000 0.276 145 P C -1.176 176.149 177.300 0.042 0.000 1.261 145 P CA -0.784 62.348 63.100 0.053 0.000 0.800 145 P CB 0.955 32.672 31.700 0.027 0.000 1.066 146 K N 1.077 121.487 120.400 0.017 0.000 2.436 146 K HA -0.044 4.239 4.320 -0.062 0.000 0.275 146 K C 0.305 176.900 176.600 -0.007 0.000 0.999 146 K CA 0.432 56.723 56.287 0.006 0.000 0.980 146 K CB -0.704 31.796 32.500 0.000 0.000 0.919 146 K HN 0.515 nan 8.250 nan 0.000 0.484 147 N N 0.996 119.685 118.700 -0.018 0.000 2.878 147 N HA -0.210 4.493 4.740 -0.062 0.000 0.247 147 N C -1.182 174.294 175.510 -0.056 0.000 1.021 147 N CA 0.763 53.794 53.050 -0.033 0.000 0.873 147 N CB -0.670 37.803 38.487 -0.023 0.000 1.128 147 N HN 0.701 nan 8.380 nan 0.000 0.571 148 D N 1.028 121.383 120.400 -0.075 0.000 2.348 148 D HA 0.086 4.689 4.640 -0.062 0.000 0.253 148 D C -1.129 175.049 176.300 -0.203 0.000 1.161 148 D CA -1.774 52.140 54.000 -0.143 0.000 0.876 148 D CB 1.109 41.798 40.800 -0.186 0.000 1.160 148 D HN 0.076 nan 8.370 nan 0.000 0.459 149 P HA -0.100 nan 4.420 nan 0.000 0.225 149 P C 0.843 177.985 177.300 -0.265 0.000 1.148 149 P CA 0.759 63.749 63.100 -0.183 0.000 0.779 149 P CB 0.438 32.057 31.700 -0.134 0.000 0.780 150 K N -0.490 119.637 120.400 -0.456 0.000 2.362 150 K HA 0.009 4.292 4.320 -0.062 0.000 0.200 150 K C 2.143 178.418 176.600 -0.543 0.000 1.046 150 K CA 0.462 56.382 56.287 -0.612 0.000 0.952 150 K CB -0.429 31.425 32.500 -1.078 0.000 0.753 150 K HN 0.176 nan 8.250 nan 0.000 0.466 151 L N 0.955 121.913 121.223 -0.441 0.000 2.046 151 L HA -0.222 4.081 4.340 -0.062 0.000 0.208 151 L C 2.034 178.854 176.870 -0.083 0.000 1.077 151 L CA 1.486 56.240 54.840 -0.142 0.000 0.747 151 L CB -0.181 41.838 42.059 -0.065 0.000 0.896 151 L HN 0.109 nan 8.230 nan 0.000 0.432 152 K N -1.534 118.803 120.400 -0.106 0.000 2.283 152 K HA -0.090 4.193 4.320 -0.062 0.000 0.202 152 K C 1.621 178.184 176.600 -0.061 0.000 1.048 152 K CA 1.321 57.566 56.287 -0.069 0.000 0.948 152 K CB 0.047 32.505 32.500 -0.070 0.000 0.742 152 K HN 0.203 nan 8.250 nan 0.000 0.458 153 T N -0.744 113.758 114.554 -0.086 0.000 2.969 153 T HA 0.107 4.419 4.350 -0.062 0.000 0.258 153 T C 1.231 175.899 174.700 -0.053 0.000 0.962 153 T CA 0.065 62.125 62.100 -0.066 0.000 0.903 153 T CB 0.636 69.457 68.868 -0.079 0.000 1.177 153 T HN 0.088 nan 8.240 nan 0.000 0.511 154 Q N -0.505 119.258 119.800 -0.062 0.000 2.532 154 Q HA 0.476 4.778 4.340 -0.062 0.000 0.247 154 Q C 0.937 176.960 176.000 0.039 0.000 0.872 154 Q CA 0.326 56.118 55.803 -0.018 0.000 0.963 154 Q CB 1.642 30.361 28.738 -0.032 0.000 1.159 154 Q HN 0.465 nan 8.270 nan 0.000 0.598 155 G N 0.024 108.886 108.800 0.104 0.000 2.332 155 G HA2 -0.043 3.880 3.960 -0.062 0.000 0.265 155 G HA3 -0.043 3.880 3.960 -0.062 0.000 0.265 155 G C -0.864 174.160 174.900 0.205 0.000 1.329 155 G CA -0.570 44.586 45.100 0.092 0.000 0.949 155 G HN -0.098 nan 8.290 nan 0.000 0.476 156 K N -0.693 119.744 120.400 0.062 0.000 2.352 156 K HA 0.324 4.607 4.320 -0.062 0.000 0.194 156 K C 0.614 177.023 176.600 -0.319 0.000 1.038 156 K CA 1.118 57.419 56.287 0.023 0.000 1.023 156 K CB 0.308 32.785 32.500 -0.039 0.000 0.840 156 K HN 0.926 nan 8.250 nan 0.000 0.519 157 c N -2.199 116.058 118.600 -0.571 0.000 3.320 157 c HA 0.595 5.128 4.570 -0.062 0.000 0.335 157 c C -1.263 172.337 174.090 -0.817 0.000 1.430 157 c CA -1.328 54.402 56.329 -0.998 0.000 1.271 157 c CB 0.903 43.095 42.510 -0.530 0.000 1.609 157 c HN 0.026 nan 8.230 nan 0.000 0.457 158 M N 3.206 122.380 119.600 -0.710 0.000 2.227 158 M HA 0.484 4.927 4.480 -0.062 0.000 0.335 158 M C -2.382 173.780 176.300 -0.229 0.000 1.053 158 M CA -1.553 53.502 55.300 -0.408 0.000 0.973 158 M CB 2.314 34.760 32.600 -0.256 0.000 1.623 158 M HN 0.607 nan 8.290 nan 0.000 0.434 159 P HA 0.182 nan 4.420 nan 0.000 0.271 159 P C -1.389 175.865 177.300 -0.075 0.000 1.218 159 P CA 0.099 63.082 63.100 -0.196 0.000 0.780 159 P CB 0.634 32.200 31.700 -0.224 0.000 0.901 160 F N 2.585 122.254 119.950 -0.469 0.000 2.605 160 F HA 0.502 4.992 4.527 -0.062 0.000 0.320 160 F C -1.857 173.682 175.800 -0.435 0.000 1.159 160 F CA -0.843 56.974 58.000 -0.304 0.000 0.999 160 F CB 1.150 40.029 39.000 -0.201 0.000 1.258 160 F HN 0.079 nan 8.300 nan 0.000 0.464 161 F N 4.994 124.782 119.950 -0.270 0.000 2.469 161 F HA 0.596 5.086 4.527 -0.062 0.000 0.332 161 F C 0.454 176.139 175.800 -0.193 0.000 1.103 161 F CA -0.896 57.053 58.000 -0.086 0.000 0.979 161 F CB 1.549 40.508 39.000 -0.069 0.000 1.137 161 F HN 0.293 nan 8.300 nan 0.000 0.463 162 R N 1.445 122.113 120.500 0.280 0.000 2.756 162 R HA 0.406 4.709 4.340 -0.062 0.000 0.264 162 R C -0.006 176.381 176.300 0.145 0.000 1.026 162 R CA -0.296 55.962 56.100 0.262 0.000 1.121 162 R CB 0.376 30.821 30.300 0.242 0.000 0.999 162 R HN 0.744 nan 8.270 nan 0.000 0.449 163 A N 1.582 124.490 122.820 0.147 0.000 2.371 163 A HA 0.392 4.675 4.320 -0.062 0.000 0.257 163 A C 0.612 178.255 177.584 0.097 0.000 1.089 163 A CA -0.030 52.057 52.037 0.083 0.000 0.794 163 A CB 0.459 19.533 19.000 0.124 0.000 1.029 163 A HN 0.776 nan 8.150 nan 0.000 0.488 164 G N -0.183 108.637 108.800 0.033 0.000 2.614 164 G HA2 0.452 4.375 3.960 -0.062 0.000 0.239 164 G HA3 0.452 4.375 3.960 -0.062 0.000 0.239 164 G C -0.294 174.689 174.900 0.138 0.000 1.240 164 G CA 0.183 45.313 45.100 0.050 0.000 0.842 164 G HN 1.166 nan 8.290 nan 0.000 0.584 165 F N -0.271 119.612 119.950 -0.112 0.000 2.629 165 F HA 0.697 5.187 4.527 -0.062 0.000 0.316 165 F C 0.087 175.820 175.800 -0.110 0.000 1.081 165 F CA -1.632 56.307 58.000 -0.101 0.000 0.954 165 F CB 0.980 39.929 39.000 -0.086 0.000 1.337 165 F HN 0.588 nan 8.300 nan 0.000 0.474 166 V N -1.108 118.781 119.914 -0.042 0.000 3.385 166 V HA 0.535 4.618 4.120 -0.062 0.000 0.301 166 V C 0.771 176.737 176.094 -0.213 0.000 1.082 166 V CA -0.727 61.493 62.300 -0.133 0.000 1.085 166 V CB 0.474 32.275 31.823 -0.038 0.000 1.152 166 V HN 1.462 nan 8.190 nan 0.000 0.465 167 c N -0.775 117.687 118.600 -0.230 0.000 0.168 167 c HA -0.177 4.356 4.570 -0.062 0.000 0.017 167 c C -0.905 172.866 174.090 -0.532 0.000 0.171 167 c CA 0.639 56.745 56.329 -0.372 0.000 0.499 167 c CB -2.962 39.321 42.510 -0.379 0.000 3.212 167 c HN 1.087 nan 8.230 nan 0.000 1.118 168 P HA 0.167 nan 4.420 nan 0.000 0.327 168 P C 0.822 177.637 177.300 -0.810 0.000 1.414 168 P CA 1.737 64.499 63.100 -0.563 0.000 0.823 168 P CB 0.114 31.590 31.700 -0.375 0.000 1.899 169 T N -4.520 109.611 114.554 -0.706 0.000 3.266 169 T HA 0.168 4.481 4.350 -0.062 0.000 0.264 169 T C -2.309 172.283 174.700 -0.180 0.000 0.839 169 T CA -0.029 61.642 62.100 -0.715 0.000 0.828 169 T CB -1.171 67.421 68.868 -0.461 0.000 1.255 169 T HN 0.189 nan 8.240 nan 0.000 0.652 170 P HA 0.128 nan 4.420 nan 0.000 0.293 170 P C -1.830 175.595 177.300 0.209 0.000 1.285 170 P CA -0.538 62.592 63.100 0.050 0.000 0.775 170 P CB -0.198 31.517 31.700 0.024 0.000 1.351 171 P HA -0.150 nan 4.420 nan 0.000 0.210 171 P C 0.088 177.556 177.300 0.281 0.000 1.185 171 P CA 1.377 64.581 63.100 0.173 0.000 0.924 171 P CB -0.317 31.433 31.700 0.083 0.000 0.786 172 Y N -1.555 118.794 120.300 0.081 0.000 2.499 172 Y HA -0.333 4.181 4.550 -0.061 0.000 0.302 172 Y C 1.326 177.222 175.900 -0.006 0.000 1.682 172 Y CA 1.057 59.201 58.100 0.074 0.000 1.426 172 Y CB -1.164 37.419 38.460 0.205 0.000 2.075 172 Y HN 0.338 nan 8.280 nan 0.000 0.260 173 Q N -2.277 117.123 119.800 -0.667 0.000 1.978 173 Q HA 0.125 4.428 4.340 -0.062 0.000 0.151 173 Q C 1.403 177.167 176.000 -0.394 0.000 0.615 173 Q CA 0.284 55.823 55.803 -0.441 0.000 0.891 173 Q CB -0.206 28.317 28.738 -0.359 0.000 1.073 173 Q HN 0.584 nan 8.270 nan 0.000 0.285 174 S N 2.549 117.954 115.700 -0.492 0.000 2.470 174 S HA -0.135 4.298 4.470 -0.062 0.000 0.255 174 S C 1.216 175.749 174.600 -0.112 0.000 1.058 174 S CA 1.654 59.700 58.200 -0.256 0.000 1.310 174 S CB -0.732 62.329 63.200 -0.233 0.000 1.222 174 S HN 0.447 nan 8.310 nan 0.000 0.431 175 L N 0.992 122.202 121.223 -0.022 0.000 2.431 175 L HA 0.584 4.887 4.340 -0.062 0.000 0.260 175 L C 0.410 177.298 176.870 0.030 0.000 1.098 175 L CA -0.883 53.976 54.840 0.032 0.000 0.800 175 L CB 0.908 43.023 42.059 0.093 0.000 1.210 175 L HN 0.454 nan 8.230 nan 0.000 0.465 176 A N 2.272 125.121 122.820 0.049 0.000 2.531 176 A HA 0.046 4.329 4.320 -0.062 0.000 0.236 176 A C 0.181 177.807 177.584 0.071 0.000 1.062 176 A CA 0.020 52.093 52.037 0.061 0.000 0.760 176 A CB -0.044 19.057 19.000 0.168 0.000 0.995 176 A HN 0.789 nan 8.150 nan 0.000 0.501 177 R N 1.531 122.001 120.500 -0.051 0.000 2.421 177 R HA 0.146 4.449 4.340 -0.062 0.000 0.305 177 R C -0.794 175.589 176.300 0.139 0.000 1.039 177 R CA 0.344 56.406 56.100 -0.064 0.000 1.003 177 R CB 0.258 30.295 30.300 -0.438 0.000 0.959 177 R HN 0.680 nan 8.270 nan 0.000 0.427 178 E N 4.015 124.307 120.200 0.153 0.000 2.165 178 E HA 0.125 4.438 4.350 -0.062 0.000 0.266 178 E C -0.767 175.903 176.600 0.118 0.000 0.889 178 E CA -0.946 55.539 56.400 0.142 0.000 0.756 178 E CB 1.866 31.643 29.700 0.127 0.000 1.131 178 E HN 0.529 nan 8.360 nan 0.000 0.411 179 Q N 1.148 120.977 119.800 0.048 0.000 2.417 179 Q HA 0.336 4.639 4.340 -0.062 0.000 0.241 179 Q C 0.155 176.159 176.000 0.008 0.000 1.008 179 Q CA 0.047 55.840 55.803 -0.016 0.000 0.901 179 Q CB 0.740 29.334 28.738 -0.240 0.000 1.259 179 Q HN 0.455 nan 8.270 nan 0.000 0.489 180 I N 1.346 121.903 120.570 -0.021 0.000 2.499 180 I HA 0.211 4.344 4.170 -0.062 0.000 0.296 180 I C 0.075 176.172 176.117 -0.034 0.000 0.992 180 I CA -0.665 60.611 61.300 -0.039 0.000 1.297 180 I CB 0.913 38.859 38.000 -0.091 0.000 1.410 180 I HN 0.462 nan 8.210 nan 0.000 0.507 181 N N 3.840 122.532 118.700 -0.013 0.000 2.511 181 N HA 0.391 5.094 4.740 -0.062 0.000 0.249 181 N C 0.119 175.640 175.510 0.020 0.000 0.971 181 N CA -0.458 52.600 53.050 0.014 0.000 0.938 181 N CB 1.781 40.285 38.487 0.027 0.000 1.131 181 N HN 0.700 nan 8.380 nan 0.000 0.505 182 A N 2.499 125.335 122.820 0.025 0.000 2.238 182 A HA 0.178 4.461 4.320 -0.062 0.000 0.208 182 A C 0.643 178.324 177.584 0.163 0.000 1.177 182 A CA 0.568 52.647 52.037 0.070 0.000 0.804 182 A CB -0.404 18.611 19.000 0.025 0.000 0.823 182 A HN 0.523 nan 8.150 nan 0.000 0.482 183 V N -3.517 116.495 119.914 0.163 0.000 3.113 183 V HA 0.747 4.830 4.120 -0.062 0.000 0.316 183 V C 0.118 176.274 176.094 0.103 0.000 1.125 183 V CA -0.313 62.079 62.300 0.154 0.000 1.026 183 V CB 0.944 32.867 31.823 0.167 0.000 1.080 183 V HN 0.341 nan 8.190 nan 0.000 0.444 184 T N -0.717 113.903 114.554 0.110 0.000 2.901 184 T HA 0.242 4.555 4.350 -0.062 0.000 0.301 184 T C 1.016 175.716 174.700 0.001 0.000 1.012 184 T CA 0.455 62.605 62.100 0.084 0.000 1.135 184 T CB 0.942 69.929 68.868 0.199 0.000 0.936 184 T HN 0.809 nan 8.240 nan 0.000 0.539 185 S N 1.790 117.366 115.700 -0.207 0.000 2.423 185 S HA 0.094 4.527 4.470 -0.062 0.000 0.231 185 S C 0.377 174.819 174.600 -0.264 0.000 1.014 185 S CA 0.433 58.454 58.200 -0.299 0.000 0.965 185 S CB -0.556 62.374 63.200 -0.450 0.000 0.785 185 S HN 0.704 nan 8.310 nan 0.000 0.495 186 F N 1.118 121.162 119.950 0.158 0.000 2.459 186 F HA 0.247 4.737 4.527 -0.062 0.000 0.346 186 F C 0.615 176.559 175.800 0.240 0.000 1.128 186 F CA -0.647 57.480 58.000 0.213 0.000 1.268 186 F CB 0.349 39.481 39.000 0.219 0.000 1.161 186 F HN -0.023 nan 8.300 nan 0.000 0.583 187 L N 3.643 125.172 121.223 0.510 0.000 2.462 187 L HA 0.103 4.406 4.340 -0.062 0.000 0.283 187 L C -0.227 176.876 176.870 0.389 0.000 1.166 187 L CA 0.060 55.168 54.840 0.447 0.000 0.964 187 L CB -0.352 42.054 42.059 0.579 0.000 1.294 187 L HN 0.772 nan 8.230 nan 0.000 0.449 188 D N 2.210 122.802 120.400 0.321 0.000 2.594 188 D HA 0.143 4.746 4.640 -0.062 0.000 0.256 188 D C 0.658 177.104 176.300 0.242 0.000 1.393 188 D CA 0.263 54.421 54.000 0.263 0.000 0.797 188 D CB 0.555 41.507 40.800 0.254 0.000 1.110 188 D HN 0.352 nan 8.370 nan 0.000 0.495 189 A N 0.709 123.667 122.820 0.230 0.000 2.905 189 A HA -0.247 4.036 4.320 -0.062 0.000 0.260 189 A C 1.727 179.433 177.584 0.203 0.000 1.398 189 A CA 1.184 53.343 52.037 0.204 0.000 0.840 189 A CB -2.647 16.537 19.000 0.307 0.000 1.059 189 A HN 0.801 nan 8.150 nan 0.000 0.647 190 S N -0.489 115.321 115.700 0.183 0.000 2.474 190 S HA -0.034 4.399 4.470 -0.062 0.000 0.235 190 S C 1.709 176.357 174.600 0.080 0.000 0.997 190 S CA 1.197 59.495 58.200 0.163 0.000 0.949 190 S CB -0.810 62.486 63.200 0.159 0.000 0.766 190 S HN 1.825 nan 8.310 nan 0.000 0.517 191 L N -0.790 120.456 121.223 0.039 0.000 2.376 191 L HA 0.186 4.489 4.340 -0.062 0.000 0.219 191 L C 1.862 178.735 176.870 0.006 0.000 1.133 191 L CA 0.649 55.502 54.840 0.023 0.000 0.816 191 L CB -0.355 41.697 42.059 -0.011 0.000 0.933 191 L HN 0.163 nan 8.230 nan 0.000 0.449 192 V N -0.720 119.107 119.914 -0.145 0.000 2.492 192 V HA -0.078 4.005 4.120 -0.062 0.000 0.241 192 V C 1.951 177.777 176.094 -0.446 0.000 1.041 192 V CA 1.240 63.322 62.300 -0.362 0.000 1.057 192 V CB -0.532 30.860 31.823 -0.718 0.000 0.711 192 V HN 0.381 nan 8.190 nan 0.000 0.468 193 Y N 0.810 121.097 120.300 -0.022 0.000 2.503 193 Y HA 0.508 5.016 4.550 -0.071 0.000 0.278 193 Y C 1.382 177.282 175.900 -0.001 0.000 1.111 193 Y CA 0.648 58.744 58.100 -0.007 0.000 1.270 193 Y CB 0.195 38.658 38.460 0.005 0.000 1.063 193 Y HN 0.374 nan 8.280 nan 0.000 0.548 194 G N -0.356 108.500 108.800 0.093 0.000 2.619 194 G HA2 -0.146 3.777 3.960 -0.062 0.000 0.686 194 G HA3 -0.146 3.777 3.960 -0.062 0.000 0.686 194 G C 0.117 175.078 174.900 0.101 0.000 1.256 194 G CA -0.251 44.877 45.100 0.046 0.000 0.826 194 G HN -0.003 nan 8.290 nan 0.000 0.619 195 S N 0.033 115.792 115.700 0.098 0.000 2.559 195 S HA 0.308 4.741 4.470 -0.062 0.000 0.226 195 S C 0.472 175.138 174.600 0.110 0.000 1.000 195 S CA 0.439 58.711 58.200 0.120 0.000 0.948 195 S CB 0.428 63.711 63.200 0.137 0.000 0.870 195 S HN 0.557 nan 8.310 nan 0.000 0.497 196 E N 1.516 121.778 120.200 0.102 0.000 2.266 196 E HA 0.383 4.696 4.350 -0.062 0.000 0.268 196 E C -2.679 173.961 176.600 0.066 0.000 0.879 196 E CA -2.363 54.090 56.400 0.089 0.000 0.762 196 E CB 1.654 31.422 29.700 0.112 0.000 1.199 196 E HN -0.021 nan 8.360 nan 0.000 0.422 200 A N -0.351 122.483 122.820 0.023 0.000 1.948 200 A HA -0.201 4.081 4.320 -0.062 0.000 0.220 200 A C 2.295 179.865 177.584 -0.023 0.000 1.177 200 A CA 2.633 54.694 52.037 0.039 0.000 0.636 200 A CB -0.902 18.146 19.000 0.080 0.000 0.815 200 A HN 0.544 nan 8.150 nan 0.000 0.449 201 S N -1.116 114.557 115.700 -0.044 0.000 2.371 201 S HA -0.134 4.299 4.470 -0.062 0.000 0.224 201 S C 2.183 176.742 174.600 -0.068 0.000 1.029 201 S CA 1.235 59.385 58.200 -0.084 0.000 0.978 201 S CB -0.338 62.827 63.200 -0.059 0.000 0.833 201 S HN 0.624 nan 8.310 nan 0.000 0.466 202 R N -0.168 120.310 120.500 -0.037 0.000 2.115 202 R HA 0.023 4.326 4.340 -0.062 0.000 0.230 202 R C 1.570 177.849 176.300 -0.035 0.000 1.111 202 R CA 0.956 57.040 56.100 -0.026 0.000 0.976 202 R CB -0.194 30.102 30.300 -0.007 0.000 0.870 202 R HN 0.335 nan 8.270 nan 0.000 0.445 203 L N 0.646 121.845 121.223 -0.041 0.000 2.395 203 L HA 0.064 4.367 4.340 -0.062 0.000 0.218 203 L C 0.696 177.536 176.870 -0.049 0.000 1.130 203 L CA 1.148 55.960 54.840 -0.047 0.000 0.826 203 L CB -0.499 41.533 42.059 -0.045 0.000 0.941 203 L HN 0.036 nan 8.230 nan 0.000 0.451 204 R N 0.225 120.682 120.500 -0.072 0.000 2.531 204 R HA 0.132 4.435 4.340 -0.062 0.000 0.273 204 R C 0.183 176.446 176.300 -0.061 0.000 1.070 204 R CA -0.468 55.574 56.100 -0.097 0.000 1.112 204 R CB 0.347 30.502 30.300 -0.243 0.000 1.049 204 R HN -0.083 nan 8.270 nan 0.000 0.508 205 N N 2.798 121.479 118.700 -0.031 0.000 2.589 205 N HA 0.100 4.803 4.740 -0.062 0.000 0.232 205 N C -0.185 175.314 175.510 -0.018 0.000 1.015 205 N CA -0.091 52.955 53.050 -0.007 0.000 0.931 205 N CB 0.538 39.042 38.487 0.028 0.000 1.150 205 N HN 0.528 nan 8.380 nan 0.000 0.512 206 L N 1.528 122.733 121.223 -0.030 0.000 2.700 206 L HA 0.188 4.491 4.340 -0.062 0.000 0.234 206 L C 1.422 178.285 176.870 -0.012 0.000 1.156 206 L CA -0.053 54.767 54.840 -0.034 0.000 0.946 206 L CB 0.089 42.117 42.059 -0.052 0.000 1.216 206 L HN 0.334 nan 8.230 nan 0.000 0.493 207 S N -0.385 115.315 115.700 0.001 0.000 2.395 207 S HA -0.024 4.409 4.470 -0.062 0.000 0.225 207 S C 1.072 175.680 174.600 0.013 0.000 1.027 207 S CA 0.584 58.789 58.200 0.009 0.000 0.965 207 S CB 0.085 63.296 63.200 0.017 0.000 0.812 207 S HN 0.554 nan 8.310 nan 0.000 0.482 208 S N 1.891 117.602 115.700 0.018 0.000 2.549 208 S HA 0.481 4.914 4.470 -0.062 0.000 0.297 208 S C -2.839 171.776 174.600 0.024 0.000 1.115 208 S CA -1.510 56.704 58.200 0.024 0.000 1.059 208 S CB 1.641 64.859 63.200 0.032 0.000 1.046 208 S HN 0.051 nan 8.310 nan 0.000 0.506 209 P HA 0.313 nan 4.420 nan 0.000 0.228 209 P C -0.082 177.245 177.300 0.045 0.000 1.764 209 P CA -0.233 62.885 63.100 0.030 0.000 0.929 209 P CB -0.378 31.340 31.700 0.031 0.000 1.675 210 L N -1.220 120.033 121.223 0.050 0.000 2.640 210 L HA 0.351 4.654 4.340 -0.062 0.000 0.230 210 L C 1.497 178.416 176.870 0.083 0.000 1.123 210 L CA 0.337 55.213 54.840 0.060 0.000 0.900 210 L CB -0.430 41.658 42.059 0.049 0.000 1.146 210 L HN 0.168 nan 8.230 nan 0.000 0.484 211 G N 1.091 109.953 108.800 0.102 0.000 2.179 211 G HA2 -0.280 3.643 3.960 -0.062 0.000 0.257 211 G HA3 -0.280 3.643 3.960 -0.062 0.000 0.257 211 G C 0.170 175.260 174.900 0.317 0.000 1.010 211 G CA 0.195 45.407 45.100 0.187 0.000 0.736 211 G HN 0.260 nan 8.290 nan 0.000 0.513 212 L N -0.331 121.027 121.223 0.225 0.000 2.439 212 L HA 0.651 4.954 4.340 -0.062 0.000 0.259 212 L C 1.115 178.123 176.870 0.231 0.000 1.129 212 L CA -1.055 53.945 54.840 0.268 0.000 0.803 212 L CB 0.657 42.801 42.059 0.143 0.000 1.161 212 L HN 0.026 nan 8.230 nan 0.000 0.462 213 M N 1.061 120.778 119.600 0.194 0.000 2.409 213 M HA 0.373 4.816 4.480 -0.062 0.000 0.329 213 M C 0.088 176.399 176.300 0.017 0.000 1.180 213 M CA -0.601 54.723 55.300 0.041 0.000 1.053 213 M CB 1.431 33.994 32.600 -0.062 0.000 1.586 213 M HN 0.668 nan 8.290 nan 0.000 0.461 214 A N 2.467 125.276 122.820 -0.018 0.000 2.498 214 A HA 0.472 4.754 4.320 -0.062 0.000 0.239 214 A C 0.004 177.550 177.584 -0.064 0.000 1.068 214 A CA -0.428 51.594 52.037 -0.026 0.000 0.766 214 A CB -0.033 18.948 19.000 -0.031 0.000 1.003 214 A HN 0.799 nan 8.150 nan 0.000 0.497 215 V N 1.165 121.033 119.914 -0.077 0.000 3.046 215 V HA 0.525 4.608 4.120 -0.062 0.000 0.316 215 V C 0.235 176.187 176.094 -0.237 0.000 1.104 215 V CA -1.421 60.770 62.300 -0.181 0.000 1.006 215 V CB 1.689 33.380 31.823 -0.219 0.000 1.058 215 V HN 0.887 nan 8.190 nan 0.000 0.440 216 N N 2.074 120.549 118.700 -0.375 0.000 2.412 216 N HA 0.050 4.753 4.740 -0.062 0.000 0.254 216 N C 0.305 175.579 175.510 -0.394 0.000 1.232 216 N CA 0.327 53.131 53.050 -0.410 0.000 0.880 216 N CB 1.133 39.313 38.487 -0.512 0.000 1.076 216 N HN 0.799 nan 8.380 nan 0.000 0.458 217 Q N 1.544 121.259 119.800 -0.142 0.000 2.217 217 Q HA 0.119 4.422 4.340 -0.062 0.000 0.217 217 Q C 0.182 176.274 176.000 0.154 0.000 0.844 217 Q CA 0.206 56.058 55.803 0.082 0.000 0.957 217 Q CB 0.651 29.463 28.738 0.122 0.000 1.127 217 Q HN 0.625 nan 8.270 nan 0.000 0.503 218 E N 0.080 120.317 120.200 0.062 0.000 2.389 218 E HA 0.270 4.583 4.350 -0.062 0.000 0.199 218 E C 0.185 176.895 176.600 0.183 0.000 0.978 218 E CA 0.189 56.689 56.400 0.167 0.000 0.912 218 E CB 1.001 30.861 29.700 0.266 0.000 0.907 218 E HN 0.114 nan 8.360 nan 0.000 0.494 219 A N 0.325 123.171 122.820 0.043 0.000 2.549 219 A HA 0.624 4.907 4.320 -0.062 0.000 0.297 219 A C -1.902 175.659 177.584 -0.039 0.000 1.061 219 A CA -0.683 51.456 52.037 0.169 0.000 0.690 219 A CB 1.021 20.154 19.000 0.221 0.000 1.287 219 A HN 0.065 nan 8.150 nan 0.000 0.402 220 W N 0.149 121.576 121.300 0.213 0.000 2.950 220 W HA 0.545 5.166 4.660 -0.065 0.000 0.340 220 W C -0.846 175.586 176.519 -0.144 0.000 1.139 220 W CA -0.115 57.206 57.345 -0.040 0.000 1.188 220 W CB 1.883 31.321 29.460 -0.038 0.000 1.426 220 W HN 0.640 nan 8.180 nan 0.000 0.531 221 D N 1.493 121.719 120.400 -0.290 0.000 2.493 221 D HA 0.158 4.761 4.640 -0.062 0.000 0.235 221 D C 0.333 176.748 176.300 0.191 0.000 1.117 221 D CA 0.168 54.087 54.000 -0.135 0.000 0.930 221 D CB -0.412 40.071 40.800 -0.528 0.000 1.010 221 D HN 0.551 nan 8.370 nan 0.000 0.514 222 H N 2.093 121.216 119.070 0.089 0.000 2.770 222 H HA -0.207 4.312 4.556 -0.061 0.000 0.309 222 H C 1.153 176.570 175.328 0.148 0.000 1.206 222 H CA 0.795 56.926 56.048 0.139 0.000 1.147 222 H CB -1.205 28.705 29.762 0.247 0.000 1.422 222 H HN 0.725 nan 8.280 nan 0.000 0.420 223 G N -0.501 108.413 108.800 0.191 0.000 2.179 223 G HA2 -0.311 3.612 3.960 -0.062 0.000 0.260 223 G HA3 -0.311 3.612 3.960 -0.062 0.000 0.260 223 G C 0.259 175.294 174.900 0.224 0.000 0.977 223 G CA 0.462 45.639 45.100 0.128 0.000 0.641 223 G HN 0.425 nan 8.290 nan 0.000 0.533 224 L N 0.457 121.781 121.223 0.168 0.000 2.331 224 L HA 0.782 5.085 4.340 -0.062 0.000 0.275 224 L C 1.039 177.866 176.870 -0.072 0.000 1.022 224 L CA -0.689 54.165 54.840 0.024 0.000 0.812 224 L CB 1.698 43.645 42.059 -0.187 0.000 1.257 224 L HN 0.258 nan 8.230 nan 0.000 0.435 225 A N 2.243 124.988 122.820 -0.125 0.000 2.425 225 A HA 0.379 4.662 4.320 -0.062 0.000 0.242 225 A C -1.043 176.251 177.584 -0.484 0.000 1.077 225 A CA 0.279 52.085 52.037 -0.385 0.000 0.781 225 A CB 0.063 18.919 19.000 -0.240 0.000 1.020 225 A HN 0.613 nan 8.150 nan 0.000 0.494 226 Y N 0.054 120.060 120.300 -0.490 0.000 2.549 226 Y HA 0.469 4.982 4.550 -0.061 0.000 0.339 226 Y C 0.364 175.948 175.900 -0.526 0.000 1.053 226 Y CA -1.008 56.797 58.100 -0.491 0.000 1.105 226 Y CB 1.623 39.817 38.460 -0.443 0.000 1.258 226 Y HN 0.550 nan 8.280 nan 0.000 0.478 227 L N 4.562 125.512 121.223 -0.456 0.000 2.473 227 L HA 0.185 4.488 4.340 -0.062 0.000 0.268 227 L C -2.095 174.625 176.870 -0.250 0.000 1.215 227 L CA -1.791 52.823 54.840 -0.376 0.000 0.823 227 L CB 0.062 41.840 42.059 -0.468 0.000 1.099 227 L HN 0.306 nan 8.230 nan 0.000 0.483 228 P HA 0.093 nan 4.420 nan 0.000 0.274 228 P C -0.878 176.428 177.300 0.010 0.000 1.246 228 P CA -0.278 62.736 63.100 -0.143 0.000 0.795 228 P CB 0.472 32.126 31.700 -0.077 0.000 1.006 229 F N 0.559 120.563 119.950 0.090 0.000 2.389 229 F HA 0.212 4.703 4.527 -0.060 0.000 0.337 229 F C 1.483 177.299 175.800 0.028 0.000 1.112 229 F CA -0.154 57.876 58.000 0.049 0.000 1.192 229 F CB -0.272 38.723 39.000 -0.008 0.000 1.185 229 F HN 0.250 nan 8.300 nan 0.000 0.552 230 N N 2.040 120.884 118.700 0.240 0.000 2.520 230 N HA -0.018 4.685 4.740 -0.062 0.000 0.273 230 N C 0.930 176.498 175.510 0.097 0.000 1.155 230 N CA 0.122 53.253 53.050 0.135 0.000 0.967 230 N CB 0.420 38.974 38.487 0.111 0.000 1.092 230 N HN 0.487 nan 8.380 nan 0.000 0.457 231 N N 2.452 121.200 118.700 0.079 0.000 2.104 231 N HA -0.151 4.552 4.740 -0.062 0.000 0.190 231 N C -0.258 175.269 175.510 0.028 0.000 1.024 231 N CA 1.058 54.140 53.050 0.053 0.000 0.853 231 N CB -0.124 38.392 38.487 0.048 0.000 1.008 231 N HN 0.583 nan 8.380 nan 0.000 0.424 232 K N 1.207 121.625 120.400 0.030 0.000 2.448 232 K HA 0.022 4.305 4.320 -0.062 0.000 0.278 232 K C -0.581 176.013 176.600 -0.009 0.000 1.009 232 K CA 0.666 56.959 56.287 0.009 0.000 0.995 232 K CB 0.374 32.883 32.500 0.014 0.000 0.917 232 K HN 0.054 nan 8.250 nan 0.000 0.481 233 K N 4.088 124.476 120.400 -0.020 0.000 2.468 233 K HA 0.319 4.602 4.320 -0.062 0.000 0.252 233 K C -2.328 174.251 176.600 -0.035 0.000 0.932 233 K CA -1.740 54.532 56.287 -0.026 0.000 0.794 233 K CB 1.680 34.166 32.500 -0.024 0.000 1.241 233 K HN 0.588 nan 8.250 nan 0.000 0.428 234 P HA 0.009 nan 4.420 nan 0.000 0.267 234 P C -0.740 176.540 177.300 -0.034 0.000 1.205 234 P CA -0.162 62.920 63.100 -0.030 0.000 0.765 234 P CB 1.128 32.804 31.700 -0.040 0.000 0.828 235 S N 3.291 118.985 115.700 -0.011 0.000 2.457 235 S HA 0.383 4.816 4.470 -0.062 0.000 0.289 235 S C -1.587 173.029 174.600 0.027 0.000 1.163 235 S CA -1.544 56.651 58.200 -0.008 0.000 1.078 235 S CB 0.965 64.150 63.200 -0.024 0.000 0.987 235 S HN 0.189 nan 8.310 nan 0.000 0.482 236 P HA 0.047 nan 4.420 nan 0.000 0.219 236 P C 1.058 178.443 177.300 0.141 0.000 1.150 236 P CA 0.755 63.870 63.100 0.025 0.000 0.814 236 P CB -0.025 31.520 31.700 -0.258 0.000 0.787 237 c N 0.007 118.683 118.600 0.126 0.000 2.448 237 c HA -0.059 4.474 4.570 -0.062 0.000 0.280 237 c C 2.385 176.527 174.090 0.087 0.000 1.398 237 c CA 0.865 57.273 56.329 0.132 0.000 1.774 237 c CB -1.590 40.961 42.510 0.068 0.000 1.888 237 c HN 0.421 nan 8.230 nan 0.000 0.519 238 E N -0.106 120.126 120.200 0.053 0.000 2.400 238 E HA -0.057 4.256 4.350 -0.062 0.000 0.195 238 E C 1.799 178.428 176.600 0.047 0.000 1.012 238 E CA 0.281 56.687 56.400 0.009 0.000 0.875 238 E CB -0.525 29.142 29.700 -0.055 0.000 0.859 238 E HN 0.596 nan 8.360 nan 0.000 0.498 239 F N 3.462 123.406 119.950 -0.010 0.000 2.186 239 F HA -0.040 4.450 4.527 -0.062 0.000 0.299 239 F C 2.086 177.893 175.800 0.012 0.000 1.090 239 F CA 1.363 59.374 58.000 0.018 0.000 1.307 239 F CB -0.056 38.992 39.000 0.079 0.000 1.019 239 F HN 0.040 nan 8.300 nan 0.000 0.489 240 I N -1.264 119.362 120.570 0.094 0.000 2.916 240 I HA -0.069 4.064 4.170 -0.062 0.000 0.267 240 I C 0.067 176.135 176.117 -0.082 0.000 1.263 240 I CA 1.009 62.304 61.300 -0.008 0.000 1.471 240 I CB -0.516 37.519 38.000 0.058 0.000 1.089 240 I HN 0.215 nan 8.210 nan 0.000 0.468 241 N N 1.038 119.656 118.700 -0.137 0.000 2.793 241 N HA 0.045 4.748 4.740 -0.062 0.000 0.251 241 N C 0.575 175.933 175.510 -0.254 0.000 1.308 241 N CA 0.360 53.257 53.050 -0.256 0.000 0.781 241 N CB 0.943 39.145 38.487 -0.476 0.000 1.439 241 N HN 0.211 nan 8.380 nan 0.000 0.562 242 T N -1.697 112.712 114.554 -0.242 0.000 3.051 242 T HA -0.055 4.258 4.350 -0.062 0.000 0.269 242 T C 1.340 175.931 174.700 -0.183 0.000 1.127 242 T CA 1.336 63.324 62.100 -0.188 0.000 1.107 242 T CB -0.025 68.740 68.868 -0.172 0.000 0.898 242 T HN 0.270 nan 8.240 nan 0.000 0.517 243 T N 1.536 115.951 114.554 -0.231 0.000 2.894 243 T HA 0.332 4.645 4.350 -0.062 0.000 0.258 243 T C 2.448 177.009 174.700 -0.232 0.000 1.043 243 T CA 0.740 62.710 62.100 -0.217 0.000 1.141 243 T CB -0.440 68.287 68.868 -0.235 0.000 0.873 243 T HN 0.556 nan 8.240 nan 0.000 0.449 244 A N 1.026 123.653 122.820 -0.322 0.000 1.970 244 A HA 0.149 4.432 4.320 -0.062 0.000 0.216 244 A C 1.112 178.587 177.584 -0.182 0.000 1.170 244 A CA 0.405 52.274 52.037 -0.281 0.000 0.645 244 A CB -0.332 18.405 19.000 -0.439 0.000 0.816 244 A HN 0.471 nan 8.150 nan 0.000 0.447 245 R N -1.308 119.084 120.500 -0.181 0.000 3.188 245 R HA -0.134 4.169 4.340 -0.062 0.000 0.247 245 R C -1.148 175.035 176.300 -0.194 0.000 0.918 245 R CA 0.514 56.521 56.100 -0.155 0.000 0.629 245 R CB -1.936 28.281 30.300 -0.138 0.000 1.087 245 R HN 0.245 nan 8.270 nan 0.000 0.462 246 V N 2.030 121.840 119.914 -0.173 0.000 2.370 246 V HA 0.338 4.421 4.120 -0.062 0.000 0.283 246 V C -1.213 174.679 176.094 -0.338 0.000 1.023 246 V CA -1.560 60.569 62.300 -0.286 0.000 0.857 246 V CB 1.658 33.424 31.823 -0.095 0.000 0.985 246 V HN 0.171 nan 8.190 nan 0.000 0.443 247 P HA 0.223 nan 4.420 nan 0.000 0.277 247 P C -0.227 176.903 177.300 -0.284 0.000 1.271 247 P CA -0.484 62.389 63.100 -0.380 0.000 0.795 247 P CB 0.815 32.273 31.700 -0.404 0.000 1.101 248 c N -0.208 118.321 118.600 -0.120 0.000 2.649 248 c HA 0.306 4.839 4.570 -0.062 0.000 0.377 248 c C 1.042 175.114 174.090 -0.030 0.000 1.321 248 c CA -0.176 56.100 56.329 -0.088 0.000 2.368 248 c CB -1.232 41.328 42.510 0.084 0.000 2.597 248 c HN 0.395 nan 8.230 nan 0.000 0.678 249 F N 0.774 120.795 119.950 0.118 0.000 2.380 249 F HA 0.455 4.947 4.527 -0.058 0.000 0.325 249 F C 0.312 176.100 175.800 -0.019 0.000 1.136 249 F CA -0.716 57.310 58.000 0.044 0.000 1.171 249 F CB 0.533 39.498 39.000 -0.058 0.000 1.230 249 F HN 0.274 nan 8.300 nan 0.000 0.554 250 L N 2.561 123.886 121.223 0.169 0.000 2.287 250 L HA 0.755 5.058 4.340 -0.062 0.000 0.287 250 L C -0.509 176.309 176.870 -0.085 0.000 1.022 250 L CA -0.037 54.815 54.840 0.021 0.000 0.814 250 L CB 0.378 42.455 42.059 0.030 0.000 1.217 250 L HN 0.686 nan 8.230 nan 0.000 0.420 251 A N 3.033 125.738 122.820 -0.190 0.000 2.552 251 A HA 0.655 4.938 4.320 -0.062 0.000 0.288 251 A C 0.808 178.218 177.584 -0.290 0.000 1.193 251 A CA -0.128 51.758 52.037 -0.251 0.000 0.713 251 A CB 0.645 19.399 19.000 -0.409 0.000 1.305 251 A HN 0.779 nan 8.150 nan 0.000 0.424 252 G N -0.942 107.733 108.800 -0.209 0.000 2.498 252 G HA2 0.184 4.107 3.960 -0.062 0.000 0.219 252 G HA3 0.184 4.107 3.960 -0.062 0.000 0.219 252 G C 0.171 174.916 174.900 -0.259 0.000 1.119 252 G CA 1.492 46.478 45.100 -0.190 0.000 0.766 252 G HN 0.830 nan 8.290 nan 0.000 0.552 253 D N -2.345 117.890 120.400 -0.276 0.000 2.619 253 D HA 0.462 5.065 4.640 -0.062 0.000 0.241 253 D C 0.445 176.486 176.300 -0.431 0.000 1.087 253 D CA -0.895 52.924 54.000 -0.301 0.000 0.851 253 D CB 1.184 41.920 40.800 -0.105 0.000 1.474 253 D HN -0.074 nan 8.370 nan 0.000 0.478 254 F N 1.042 120.880 119.950 -0.186 0.000 2.604 254 F HA 0.142 4.634 4.527 -0.059 0.000 0.298 254 F C 1.875 177.575 175.800 -0.167 0.000 1.131 254 F CA 0.355 58.273 58.000 -0.137 0.000 1.457 254 F CB 0.106 39.089 39.000 -0.028 0.000 1.095 254 F HN 0.229 nan 8.300 nan 0.000 0.574 255 R N -0.250 120.141 120.500 -0.181 0.000 2.334 255 R HA 0.262 4.565 4.340 -0.062 0.000 0.216 255 R C 2.153 178.404 176.300 -0.082 0.000 0.905 255 R CA 0.449 56.457 56.100 -0.153 0.000 1.064 255 R CB -0.201 29.855 30.300 -0.406 0.000 1.046 255 R HN 0.153 nan 8.270 nan 0.000 0.508 256 A N 0.848 123.580 122.820 -0.146 0.000 2.009 256 A HA -0.216 4.067 4.320 -0.062 0.000 0.222 256 A C 1.816 179.349 177.584 -0.086 0.000 1.175 256 A CA 1.978 53.860 52.037 -0.259 0.000 0.651 256 A CB -0.247 18.330 19.000 -0.704 0.000 0.815 256 A HN 0.231 nan 8.150 nan 0.000 0.459 257 S N -0.956 114.711 115.700 -0.054 0.000 2.577 257 S HA 0.051 4.484 4.470 -0.062 0.000 0.219 257 S C 1.500 175.853 174.600 -0.412 0.000 0.962 257 S CA 0.264 58.429 58.200 -0.059 0.000 0.921 257 S CB 0.121 63.374 63.200 0.089 0.000 0.789 257 S HN 0.679 nan 8.310 nan 0.000 0.497 258 E N 1.949 121.804 120.200 -0.574 0.000 2.147 258 E HA -0.223 4.090 4.350 -0.062 0.000 0.199 258 E C 0.339 176.660 176.600 -0.464 0.000 1.005 258 E CA 1.335 57.160 56.400 -0.958 0.000 0.810 258 E CB 0.143 29.616 29.700 -0.378 0.000 0.736 258 E HN 0.728 nan 8.360 nan 0.000 0.460 259 Q N -1.678 118.017 119.800 -0.176 0.000 2.391 259 Q HA 0.309 4.612 4.340 -0.062 0.000 0.279 259 Q C 0.566 176.545 176.000 -0.036 0.000 1.028 259 Q CA -0.383 55.412 55.803 -0.014 0.000 0.836 259 Q CB 0.580 29.388 28.738 0.116 0.000 1.414 259 Q HN -0.003 nan 8.270 nan 0.000 0.397 260 I N 0.599 121.140 120.570 -0.048 0.000 2.248 260 I HA -0.238 3.895 4.170 -0.062 0.000 0.248 260 I C 0.689 176.800 176.117 -0.010 0.000 1.107 260 I CA 1.333 62.610 61.300 -0.038 0.000 1.373 260 I CB 0.168 38.110 38.000 -0.096 0.000 1.055 260 I HN 0.783 nan 8.210 nan 0.000 0.418 261 L N -0.289 120.926 121.223 -0.013 0.000 2.291 261 L HA -0.122 4.181 4.340 -0.062 0.000 0.214 261 L C 1.988 178.868 176.870 0.017 0.000 1.120 261 L CA 1.277 56.120 54.840 0.004 0.000 0.799 261 L CB -1.020 41.043 42.059 0.006 0.000 0.925 261 L HN 0.299 nan 8.230 nan 0.000 0.446 262 L N -0.361 120.870 121.223 0.014 0.000 2.095 262 L HA 0.028 4.331 4.340 -0.062 0.000 0.204 262 L C 2.458 179.399 176.870 0.117 0.000 1.080 262 L CA 1.814 56.674 54.840 0.033 0.000 0.759 262 L CB -0.821 41.250 42.059 0.019 0.000 0.914 262 L HN 0.141 nan 8.230 nan 0.000 0.439 263 A N -1.483 121.392 122.820 0.092 0.000 1.969 263 A HA -0.157 4.126 4.320 -0.062 0.000 0.218 263 A C 2.227 179.832 177.584 0.035 0.000 1.169 263 A CA 2.082 54.178 52.037 0.098 0.000 0.635 263 A CB -1.114 18.004 19.000 0.197 0.000 0.810 263 A HN 0.497 nan 8.150 nan 0.000 0.445 264 T N 0.285 114.860 114.554 0.035 0.000 2.674 264 T HA -0.037 4.276 4.350 -0.062 0.000 0.265 264 T C 2.275 176.992 174.700 0.029 0.000 1.039 264 T CA 1.664 63.772 62.100 0.013 0.000 1.150 264 T CB -0.481 68.397 68.868 0.017 0.000 0.864 264 T HN 0.598 nan 8.240 nan 0.000 0.427 265 A N 1.302 124.160 122.820 0.063 0.000 1.908 265 A HA -0.218 4.065 4.320 -0.062 0.000 0.218 265 A C 2.127 179.720 177.584 0.015 0.000 1.181 265 A CA 1.573 53.661 52.037 0.086 0.000 0.627 265 A CB -0.920 18.117 19.000 0.061 0.000 0.818 265 A HN 0.572 nan 8.150 nan 0.000 0.445 266 H N -0.465 118.570 119.070 -0.058 0.000 2.387 266 H HA -0.090 4.430 4.556 -0.059 0.000 0.299 266 H C 2.257 177.491 175.328 -0.158 0.000 1.090 266 H CA 1.963 57.943 56.048 -0.113 0.000 1.332 266 H CB -0.244 29.439 29.762 -0.131 0.000 1.386 266 H HN 0.501 nan 8.280 nan 0.000 0.516 267 T N 1.403 115.923 114.554 -0.056 0.000 2.777 267 T HA -0.105 4.208 4.350 -0.062 0.000 0.266 267 T C 2.191 176.812 174.700 -0.131 0.000 1.040 267 T CA 0.475 62.487 62.100 -0.148 0.000 1.141 267 T CB -0.202 68.564 68.868 -0.171 0.000 0.868 267 T HN 0.034 nan 8.240 nan 0.000 0.444 268 L N 0.950 122.114 121.223 -0.098 0.000 2.012 268 L HA 0.026 4.329 4.340 -0.062 0.000 0.210 268 L C 2.344 179.120 176.870 -0.157 0.000 1.073 268 L CA 1.487 56.249 54.840 -0.129 0.000 0.748 268 L CB -1.279 40.723 42.059 -0.095 0.000 0.891 268 L HN 0.307 nan 8.230 nan 0.000 0.431 269 L N -1.534 119.616 121.223 -0.122 0.000 2.093 269 L HA -0.203 4.100 4.340 -0.062 0.000 0.208 269 L C 2.461 179.244 176.870 -0.146 0.000 1.085 269 L CA 0.594 55.348 54.840 -0.144 0.000 0.755 269 L CB -0.567 41.419 42.059 -0.122 0.000 0.904 269 L HN 0.257 nan 8.230 nan 0.000 0.435 270 L N -0.115 121.024 121.223 -0.140 0.000 2.056 270 L HA -0.148 4.155 4.340 -0.062 0.000 0.207 270 L C 2.763 179.584 176.870 -0.082 0.000 1.078 270 L CA 1.555 56.317 54.840 -0.129 0.000 0.749 270 L CB -0.356 41.613 42.059 -0.150 0.000 0.901 270 L HN 0.054 nan 8.230 nan 0.000 0.433 271 R N -0.514 119.915 120.500 -0.119 0.000 2.081 271 R HA -0.190 4.113 4.340 -0.062 0.000 0.235 271 R C 2.215 178.446 176.300 -0.114 0.000 1.131 271 R CA 1.389 57.420 56.100 -0.115 0.000 0.960 271 R CB -0.372 29.836 30.300 -0.153 0.000 0.856 271 R HN 0.376 nan 8.270 nan 0.000 0.436 272 E N 0.269 120.376 120.200 -0.155 0.000 2.153 272 E HA -0.222 4.091 4.350 -0.062 0.000 0.194 272 E C 1.713 178.232 176.600 -0.134 0.000 0.988 272 E CA 1.576 57.857 56.400 -0.198 0.000 0.811 272 E CB -0.138 29.372 29.700 -0.316 0.000 0.746 272 E HN 0.455 nan 8.360 nan 0.000 0.466 273 H N -0.288 118.702 119.070 -0.133 0.000 2.357 273 H HA -0.004 4.517 4.556 -0.059 0.000 0.301 273 H C 1.629 176.930 175.328 -0.044 0.000 1.082 273 H CA 2.067 58.081 56.048 -0.058 0.000 1.342 273 H CB -0.052 29.719 29.762 0.015 0.000 1.389 273 H HN 0.111 nan 8.280 nan 0.000 0.511 274 N N 0.382 119.104 118.700 0.037 0.000 2.188 274 N HA -0.134 4.569 4.740 -0.062 0.000 0.184 274 N C 2.021 177.476 175.510 -0.091 0.000 1.018 274 N CA 1.026 54.075 53.050 -0.001 0.000 0.858 274 N CB -0.381 38.139 38.487 0.056 0.000 0.989 274 N HN 0.410 nan 8.380 nan 0.000 0.426 275 R N 0.362 120.797 120.500 -0.108 0.000 2.083 275 R HA -0.082 4.221 4.340 -0.062 0.000 0.237 275 R C 1.672 177.879 176.300 -0.156 0.000 1.137 275 R CA 1.010 57.036 56.100 -0.123 0.000 0.951 275 R CB -0.235 29.980 30.300 -0.142 0.000 0.851 275 R HN 0.048 nan 8.270 nan 0.000 0.434 276 L N 0.698 121.796 121.223 -0.209 0.000 2.017 276 L HA -0.101 4.202 4.340 -0.062 0.000 0.208 276 L C 2.521 179.257 176.870 -0.223 0.000 1.073 276 L CA 2.113 56.807 54.840 -0.245 0.000 0.745 276 L CB -1.226 40.656 42.059 -0.294 0.000 0.894 276 L HN 0.298 nan 8.230 nan 0.000 0.432 277 A N 0.090 122.752 122.820 -0.263 0.000 1.933 277 A HA -0.214 4.069 4.320 -0.062 0.000 0.218 277 A C 2.304 179.839 177.584 -0.083 0.000 1.175 277 A CA 1.705 53.633 52.037 -0.181 0.000 0.628 277 A CB -0.483 18.389 19.000 -0.214 0.000 0.814 277 A HN 0.584 nan 8.150 nan 0.000 0.444 278 R N -1.283 119.168 120.500 -0.081 0.000 2.200 278 R HA 0.080 4.383 4.340 -0.062 0.000 0.208 278 R C 1.188 177.450 176.300 -0.063 0.000 1.033 278 R CA 1.019 57.089 56.100 -0.051 0.000 1.000 278 R CB -0.218 30.059 30.300 -0.037 0.000 0.906 278 R HN 0.275 nan 8.270 nan 0.000 0.462 279 E N 1.386 121.533 120.200 -0.089 0.000 2.216 279 E HA -0.006 4.307 4.350 -0.062 0.000 0.192 279 E C 1.993 178.534 176.600 -0.098 0.000 0.988 279 E CA 0.657 57.001 56.400 -0.094 0.000 0.834 279 E CB 0.051 29.680 29.700 -0.119 0.000 0.772 279 E HN 0.398 nan 8.360 nan 0.000 0.479 280 L N 0.495 121.662 121.223 -0.093 0.000 2.270 280 L HA -0.072 4.231 4.340 -0.062 0.000 0.210 280 L C 2.302 179.107 176.870 -0.108 0.000 1.104 280 L CA 0.653 55.444 54.840 -0.082 0.000 0.804 280 L CB -0.049 42.032 42.059 0.037 0.000 0.937 280 L HN -0.017 nan 8.230 nan 0.000 0.450 281 K N 0.838 121.205 120.400 -0.055 0.000 2.228 281 K HA -0.161 4.122 4.320 -0.062 0.000 0.202 281 K C 1.979 178.534 176.600 -0.074 0.000 1.051 281 K CA 1.288 57.548 56.287 -0.046 0.000 0.960 281 K CB 0.060 32.558 32.500 -0.004 0.000 0.743 281 K HN -0.040 nan 8.250 nan 0.000 0.458 282 K N -0.035 120.321 120.400 -0.073 0.000 2.057 282 K HA 0.023 4.306 4.320 -0.062 0.000 0.206 282 K C 1.736 178.287 176.600 -0.081 0.000 1.050 282 K CA 1.303 57.552 56.287 -0.063 0.000 0.935 282 K CB -0.012 32.455 32.500 -0.055 0.000 0.715 282 K HN 0.146 nan 8.250 nan 0.000 0.439 283 L N 0.354 121.505 121.223 -0.120 0.000 2.270 283 L HA 0.004 4.307 4.340 -0.062 0.000 0.210 283 L C 0.154 176.889 176.870 -0.225 0.000 1.104 283 L CA 0.399 55.155 54.840 -0.141 0.000 0.804 283 L CB 0.104 42.084 42.059 -0.133 0.000 0.937 283 L HN 0.131 nan 8.230 nan 0.000 0.450 284 N N -0.709 117.778 118.700 -0.356 0.000 2.752 284 N HA 0.180 4.883 4.740 -0.062 0.000 0.260 284 N C -2.150 173.151 175.510 -0.349 0.000 1.562 284 N CA -0.888 51.827 53.050 -0.559 0.000 0.788 284 N CB 1.182 38.716 38.487 -1.588 0.000 1.192 284 N HN -0.131 nan 8.380 nan 0.000 0.503 285 P HA -0.173 nan 4.420 nan 0.000 0.220 285 P C 1.260 178.620 177.300 0.100 0.000 1.144 285 P CA 1.349 64.467 63.100 0.030 0.000 0.800 285 P CB 0.057 31.790 31.700 0.054 0.000 0.772 286 H N -4.055 115.024 119.070 0.014 0.000 2.512 286 H HA -0.001 4.519 4.556 -0.061 0.000 0.279 286 H C 0.333 175.811 175.328 0.251 0.000 0.999 286 H CA -0.147 55.965 56.048 0.107 0.000 1.283 286 H CB -1.097 28.725 29.762 0.101 0.000 1.421 286 H HN 0.065 nan 8.280 nan 0.000 0.554 287 W N 4.630 125.700 121.300 -0.384 0.000 2.257 287 W HA 0.027 4.642 4.660 -0.076 0.000 0.337 287 W C 0.725 177.199 176.519 -0.075 0.000 1.321 287 W CA -0.524 56.683 57.345 -0.230 0.000 1.267 287 W CB -0.051 29.275 29.460 -0.223 0.000 1.187 287 W HN 0.357 nan 8.180 nan 0.000 0.565 288 N N 0.710 119.492 118.700 0.137 0.000 2.379 288 N HA 0.298 5.001 4.740 -0.062 0.000 0.260 288 N C 1.206 176.753 175.510 0.062 0.000 1.254 288 N CA 0.065 53.163 53.050 0.080 0.000 0.958 288 N CB -0.334 38.180 38.487 0.044 0.000 1.208 288 N HN 0.416 nan 8.380 nan 0.000 0.532 289 G N -0.397 108.430 108.800 0.045 0.000 2.476 289 G HA2 -0.362 3.561 3.960 -0.062 0.000 0.218 289 G HA3 -0.362 3.561 3.960 -0.062 0.000 0.218 289 G C 1.215 176.135 174.900 0.033 0.000 1.164 289 G CA 1.304 46.430 45.100 0.043 0.000 0.768 289 G HN 0.738 nan 8.290 nan 0.000 0.560 290 E N 0.598 120.794 120.200 -0.008 0.000 2.085 290 E HA -0.150 4.163 4.350 -0.062 0.000 0.194 290 E C 2.322 178.881 176.600 -0.069 0.000 0.994 290 E CA 1.633 58.018 56.400 -0.026 0.000 0.801 290 E CB -0.231 29.441 29.700 -0.048 0.000 0.743 290 E HN 0.397 nan 8.360 nan 0.000 0.453 291 K N -0.439 119.883 120.400 -0.130 0.000 2.097 291 K HA -0.058 4.225 4.320 -0.062 0.000 0.205 291 K C 1.884 178.329 176.600 -0.259 0.000 1.050 291 K CA 0.963 57.068 56.287 -0.305 0.000 0.938 291 K CB -0.248 31.966 32.500 -0.477 0.000 0.718 291 K HN 0.136 nan 8.250 nan 0.000 0.442 292 L N 0.305 121.506 121.223 -0.037 0.000 2.056 292 L HA -0.155 4.148 4.340 -0.062 0.000 0.207 292 L C 2.252 179.126 176.870 0.007 0.000 1.078 292 L CA 1.717 56.597 54.840 0.066 0.000 0.749 292 L CB -1.339 40.792 42.059 0.120 0.000 0.901 292 L HN 0.296 nan 8.230 nan 0.000 0.433 293 Y N 1.058 121.310 120.300 -0.079 0.000 2.089 293 Y HA -0.268 4.250 4.550 -0.053 0.000 0.282 293 Y C 2.766 178.572 175.900 -0.157 0.000 1.139 293 Y CA 1.702 59.795 58.100 -0.011 0.000 1.123 293 Y CB -0.178 38.263 38.460 -0.031 0.000 0.980 293 Y HN 0.181 nan 8.280 nan 0.000 0.493 294 Q N 0.178 119.728 119.800 -0.417 0.000 2.135 294 Q HA -0.229 4.074 4.340 -0.062 0.000 0.204 294 Q C 2.190 177.797 176.000 -0.655 0.000 0.981 294 Q CA 1.956 57.274 55.803 -0.809 0.000 0.856 294 Q CB -0.383 27.556 28.738 -1.332 0.000 0.902 294 Q HN 0.542 nan 8.270 nan 0.000 0.425 295 E N 0.394 120.345 120.200 -0.415 0.000 2.107 295 E HA -0.035 4.278 4.350 -0.062 0.000 0.191 295 E C 1.763 178.317 176.600 -0.077 0.000 0.982 295 E CA 1.085 57.427 56.400 -0.097 0.000 0.809 295 E CB -0.156 29.545 29.700 0.002 0.000 0.756 295 E HN 0.316 nan 8.360 nan 0.000 0.459 296 A N 0.665 123.377 122.820 -0.180 0.000 1.898 296 A HA -0.164 4.119 4.320 -0.062 0.000 0.216 296 A C 2.209 179.719 177.584 -0.123 0.000 1.181 296 A CA 1.658 53.562 52.037 -0.221 0.000 0.620 296 A CB -0.539 18.168 19.000 -0.488 0.000 0.819 296 A HN 0.222 nan 8.150 nan 0.000 0.442 297 R N 0.045 120.387 120.500 -0.264 0.000 2.083 297 R HA -0.200 4.103 4.340 -0.062 0.000 0.237 297 R C 2.249 178.446 176.300 -0.172 0.000 1.137 297 R CA 2.108 57.936 56.100 -0.453 0.000 0.951 297 R CB -0.298 29.299 30.300 -1.172 0.000 0.851 297 R HN 0.522 nan 8.270 nan 0.000 0.434 298 K N -0.108 120.232 120.400 -0.099 0.000 2.057 298 K HA -0.149 4.134 4.320 -0.062 0.000 0.207 298 K C 1.871 178.660 176.600 0.315 0.000 1.049 298 K CA 1.551 57.909 56.287 0.118 0.000 0.931 298 K CB -0.051 32.565 32.500 0.192 0.000 0.714 298 K HN 0.118 nan 8.250 nan 0.000 0.440 299 I N 1.126 121.840 120.570 0.239 0.000 2.202 299 I HA -0.217 3.916 4.170 -0.062 0.000 0.242 299 I C 2.111 178.294 176.117 0.110 0.000 1.091 299 I CA 0.756 62.156 61.300 0.167 0.000 1.368 299 I CB -0.547 37.401 38.000 -0.086 0.000 1.058 299 I HN 0.189 nan 8.210 nan 0.000 0.410 300 L N 0.732 122.013 121.223 0.097 0.000 2.079 300 L HA -0.092 4.211 4.340 -0.062 0.000 0.210 300 L C 2.351 179.368 176.870 0.245 0.000 1.081 300 L CA 2.125 57.047 54.840 0.137 0.000 0.752 300 L CB -1.364 40.801 42.059 0.176 0.000 0.896 300 L HN 0.287 nan 8.230 nan 0.000 0.433 301 G N -1.481 107.458 108.800 0.231 0.000 2.422 301 G HA2 -0.194 3.729 3.960 -0.062 0.000 0.218 301 G HA3 -0.194 3.729 3.960 -0.062 0.000 0.218 301 G C 1.577 176.587 174.900 0.184 0.000 1.140 301 G CA 0.667 45.904 45.100 0.229 0.000 0.775 301 G HN 0.598 nan 8.290 nan 0.000 0.545 302 A N 0.347 123.265 122.820 0.165 0.000 1.968 302 A HA 0.145 4.428 4.320 -0.062 0.000 0.217 302 A C 2.094 179.580 177.584 -0.164 0.000 1.169 302 A CA 1.319 53.345 52.037 -0.018 0.000 0.638 302 A CB -0.459 18.534 19.000 -0.011 0.000 0.812 302 A HN 0.416 nan 8.150 nan 0.000 0.446 303 F N 0.935 120.804 119.950 -0.135 0.000 2.134 303 F HA -0.143 4.297 4.527 -0.144 0.000 0.299 303 F C 1.911 177.733 175.800 0.036 0.000 1.097 303 F CA 1.798 59.731 58.000 -0.111 0.000 1.264 303 F CB -0.165 38.801 39.000 -0.057 0.000 1.001 303 F HN 0.183 nan 8.300 nan 0.000 0.479 304 I N 0.321 121.092 120.570 0.334 0.000 2.179 304 I HA -0.329 3.804 4.170 -0.062 0.000 0.242 304 I C 2.393 178.701 176.117 0.317 0.000 1.088 304 I CA 1.535 63.097 61.300 0.437 0.000 1.357 304 I CB -0.883 37.363 38.000 0.409 0.000 1.051 304 I HN 0.270 nan 8.210 nan 0.000 0.409 305 Q N 0.720 120.614 119.800 0.157 0.000 2.096 305 Q HA -0.191 4.112 4.340 -0.062 0.000 0.204 305 Q C 2.391 178.440 176.000 0.081 0.000 0.982 305 Q CA 1.619 57.497 55.803 0.125 0.000 0.850 305 Q CB -0.135 28.413 28.738 -0.317 0.000 0.901 305 Q HN 0.556 nan 8.270 nan 0.000 0.422 306 I N 0.424 120.828 120.570 -0.277 0.000 2.163 306 I HA -0.263 3.869 4.170 -0.062 0.000 0.240 306 I C 2.115 178.171 176.117 -0.103 0.000 1.081 306 I CA 0.721 61.833 61.300 -0.312 0.000 1.353 306 I CB -0.284 37.321 38.000 -0.659 0.000 1.054 306 I HN 0.216 nan 8.210 nan 0.000 0.407 307 I N 0.705 121.128 120.570 -0.246 0.000 2.163 307 I HA -0.259 3.874 4.170 -0.062 0.000 0.243 307 I C 2.635 178.790 176.117 0.064 0.000 1.085 307 I CA 1.839 62.993 61.300 -0.244 0.000 1.347 307 I CB -1.842 35.747 38.000 -0.685 0.000 1.044 307 I HN 0.266 nan 8.210 nan 0.000 0.408 308 T N 1.145 115.907 114.554 0.345 0.000 2.652 308 T HA -0.172 4.141 4.350 -0.062 0.000 0.267 308 T C 1.795 176.701 174.700 0.343 0.000 1.039 308 T CA 1.629 64.042 62.100 0.522 0.000 1.153 308 T CB -0.397 68.867 68.868 0.661 0.000 0.863 308 T HN 0.099 nan 8.240 nan 0.000 0.428 309 F N 0.576 120.692 119.950 0.276 0.000 2.335 309 F HA 0.260 4.748 4.527 -0.065 0.000 0.296 309 F C 2.554 178.471 175.800 0.194 0.000 1.091 309 F CA 0.359 58.516 58.000 0.262 0.000 1.399 309 F CB -0.154 39.117 39.000 0.452 0.000 1.067 309 F HN -0.059 nan 8.300 nan 0.000 0.520 310 R N 0.084 120.778 120.500 0.324 0.000 2.075 310 R HA -0.057 4.246 4.340 -0.062 0.000 0.220 310 R C 1.255 177.640 176.300 0.142 0.000 1.118 310 R CA 1.562 57.789 56.100 0.213 0.000 0.986 310 R CB -0.049 30.346 30.300 0.159 0.000 0.884 310 R HN 0.120 nan 8.270 nan 0.000 0.439 311 D N -1.073 119.413 120.400 0.144 0.000 2.323 311 D HA -0.079 4.524 4.640 -0.062 0.000 0.218 311 D C 1.366 177.722 176.300 0.092 0.000 0.973 311 D CA 0.697 54.805 54.000 0.180 0.000 0.890 311 D CB -0.199 40.798 40.800 0.328 0.000 1.011 311 D HN 0.183 nan 8.370 nan 0.000 0.499 312 Y N 1.646 121.859 120.300 -0.146 0.000 2.230 312 Y HA 0.098 4.610 4.550 -0.063 0.000 0.294 312 Y C 2.152 177.973 175.900 -0.132 0.000 1.120 312 Y CA 0.921 58.848 58.100 -0.287 0.000 1.129 312 Y CB -0.334 37.989 38.460 -0.228 0.000 1.040 312 Y HN -0.214 nan 8.280 nan 0.000 0.519 313 L N 0.464 121.561 121.223 -0.210 0.000 2.079 313 L HA -0.153 4.150 4.340 -0.062 0.000 0.210 313 L C -0.644 176.067 176.870 -0.264 0.000 1.081 313 L CA 1.239 55.849 54.840 -0.383 0.000 0.752 313 L CB -1.753 40.001 42.059 -0.509 0.000 0.896 313 L HN 0.221 nan 8.230 nan 0.000 0.433 314 P HA -0.160 nan 4.420 nan 0.000 0.220 314 P C 1.534 178.758 177.300 -0.128 0.000 1.148 314 P CA 1.348 64.390 63.100 -0.096 0.000 0.803 314 P CB -0.053 31.624 31.700 -0.038 0.000 0.782 315 I N -5.929 114.534 120.570 -0.178 0.000 3.883 315 I HA 0.094 4.227 4.170 -0.062 0.000 0.326 315 I C 1.149 177.148 176.117 -0.196 0.000 1.283 315 I CA 0.239 61.417 61.300 -0.202 0.000 1.161 315 I CB -0.076 37.773 38.000 -0.253 0.000 1.012 315 I HN -0.254 nan 8.210 nan 0.000 0.421 316 V N 0.460 120.239 119.914 -0.225 0.000 2.627 316 V HA 0.029 4.112 4.120 -0.062 0.000 0.239 316 V C 2.130 178.104 176.094 -0.200 0.000 1.077 316 V CA 0.766 62.945 62.300 -0.203 0.000 1.103 316 V CB -0.014 31.582 31.823 -0.378 0.000 0.802 316 V HN 0.281 nan 8.190 nan 0.000 0.482 317 L N 0.558 121.672 121.223 -0.182 0.000 2.217 317 L HA 0.280 4.583 4.340 -0.062 0.000 0.211 317 L C 1.727 178.566 176.870 -0.051 0.000 1.107 317 L CA 1.745 56.527 54.840 -0.097 0.000 0.783 317 L CB -1.565 40.466 42.059 -0.047 0.000 0.919 317 L HN 0.518 nan 8.230 nan 0.000 0.442 318 G N -0.295 108.463 108.800 -0.070 0.000 2.583 318 G HA2 -0.424 3.499 3.960 -0.062 0.000 0.292 318 G HA3 -0.424 3.499 3.960 -0.062 0.000 0.292 318 G C 1.088 175.977 174.900 -0.020 0.000 1.203 318 G CA 1.159 46.228 45.100 -0.051 0.000 0.987 318 G HN 0.454 nan 8.290 nan 0.000 0.554 319 S N 0.221 115.915 115.700 -0.011 0.000 2.507 319 S HA 0.042 4.475 4.470 -0.062 0.000 0.235 319 S C 1.578 176.187 174.600 0.016 0.000 0.988 319 S CA 1.875 60.073 58.200 -0.003 0.000 0.944 319 S CB 0.066 63.261 63.200 -0.008 0.000 0.762 319 S HN 0.598 nan 8.310 nan 0.000 0.526 320 E N 0.729 120.963 120.200 0.056 0.000 2.435 320 E HA 0.095 4.408 4.350 -0.062 0.000 0.195 320 E C 1.545 178.246 176.600 0.169 0.000 1.029 320 E CA 0.283 56.764 56.400 0.135 0.000 0.865 320 E CB -0.328 29.537 29.700 0.275 0.000 0.833 320 E HN 0.612 nan 8.360 nan 0.000 0.510 321 M N 1.357 121.017 119.600 0.100 0.000 2.073 321 M HA -0.277 4.166 4.480 -0.062 0.000 0.258 321 M C 1.911 178.264 176.300 0.088 0.000 1.070 321 M CA 1.913 57.271 55.300 0.096 0.000 1.103 321 M CB -0.115 32.506 32.600 0.035 0.000 1.321 321 M HN -0.045 nan 8.290 nan 0.000 0.405 322 Q N -0.541 119.277 119.800 0.030 0.000 2.167 322 Q HA -0.205 4.098 4.340 -0.062 0.000 0.202 322 Q C 2.092 178.052 176.000 -0.066 0.000 0.970 322 Q CA 1.664 57.468 55.803 0.003 0.000 0.855 322 Q CB -0.472 28.258 28.738 -0.015 0.000 0.911 322 Q HN 0.650 nan 8.270 nan 0.000 0.438 323 K N 0.489 120.793 120.400 -0.159 0.000 2.057 323 K HA -0.182 4.101 4.320 -0.062 0.000 0.207 323 K C 1.196 177.458 176.600 -0.564 0.000 1.049 323 K CA 1.553 57.583 56.287 -0.428 0.000 0.931 323 K CB -0.035 32.100 32.500 -0.609 0.000 0.714 323 K HN 0.265 nan 8.250 nan 0.000 0.440 324 W N 0.636 121.949 121.300 0.022 0.000 2.683 324 W HA 0.307 4.928 4.660 -0.064 0.000 0.267 324 W C 0.227 176.781 176.519 0.059 0.000 1.243 324 W CA -0.547 56.820 57.345 0.037 0.000 1.380 324 W CB 0.576 30.069 29.460 0.055 0.000 1.063 324 W HN -0.160 nan 8.180 nan 0.000 0.599 325 I N 2.175 122.895 120.570 0.249 0.000 2.428 325 I HA 0.292 4.425 4.170 -0.062 0.000 0.279 325 I C -2.473 173.731 176.117 0.146 0.000 1.040 325 I CA -1.811 59.621 61.300 0.219 0.000 1.171 325 I CB 0.443 38.585 38.000 0.238 0.000 1.312 325 I HN -0.512 nan 8.210 nan 0.000 0.470 326 P HA 0.308 nan 4.420 nan 0.000 0.276 326 P C -2.370 174.994 177.300 0.106 0.000 1.252 326 P CA -1.190 61.953 63.100 0.072 0.000 0.802 326 P CB -0.042 31.681 31.700 0.037 0.000 1.035 327 P HA -0.033 nan 4.420 nan 0.000 0.266 327 P C -0.623 176.758 177.300 0.134 0.000 1.195 327 P CA 0.102 63.278 63.100 0.126 0.000 0.768 327 P CB -0.006 31.748 31.700 0.090 0.000 0.838 328 Y N 2.447 122.762 120.300 0.026 0.000 2.717 328 Y HA -0.078 4.438 4.550 -0.056 0.000 0.330 328 Y C 1.224 177.111 175.900 -0.021 0.000 1.217 328 Y CA 0.886 58.972 58.100 -0.024 0.000 1.506 328 Y CB 0.268 38.711 38.460 -0.028 0.000 1.268 328 Y HN 0.419 nan 8.280 nan 0.000 0.561 329 Q N 4.498 123.970 119.800 -0.547 0.000 2.171 329 Q HA 0.330 4.633 4.340 -0.062 0.000 0.218 329 Q C 0.372 175.994 176.000 -0.631 0.000 0.822 329 Q CA 0.312 55.842 55.803 -0.454 0.000 0.987 329 Q CB 0.833 29.429 28.738 -0.237 0.000 1.144 329 Q HN 1.032 nan 8.270 nan 0.000 0.494 330 G N 1.154 109.163 108.800 -1.319 0.000 2.497 330 G HA2 -0.235 3.688 3.960 -0.062 0.000 0.686 330 G HA3 -0.235 3.688 3.960 -0.062 0.000 0.686 330 G C -1.465 173.237 174.900 -0.330 0.000 1.288 330 G CA -1.021 43.626 45.100 -0.755 0.000 0.899 330 G HN 0.158 nan 8.290 nan 0.000 0.608 331 Y N 1.731 121.975 120.300 -0.094 0.000 2.526 331 Y HA 0.513 5.027 4.550 -0.060 0.000 0.330 331 Y C 0.379 176.260 175.900 -0.033 0.000 1.156 331 Y CA -0.460 57.651 58.100 0.018 0.000 1.419 331 Y CB 0.854 39.338 38.460 0.039 0.000 1.250 331 Y HN 0.596 nan 8.280 nan 0.000 0.540 332 N N 5.879 124.276 118.700 -0.505 0.000 2.564 332 N HA 0.067 4.770 4.740 -0.062 0.000 0.248 332 N C 0.313 175.389 175.510 -0.724 0.000 0.986 332 N CA -0.314 52.434 53.050 -0.503 0.000 0.921 332 N CB 0.188 38.544 38.487 -0.217 0.000 1.136 332 N HN 0.934 nan 8.380 nan 0.000 0.509 333 N N 1.029 119.248 118.700 -0.802 0.000 2.573 333 N HA -0.072 4.631 4.740 -0.062 0.000 0.187 333 N C 0.002 175.407 175.510 -0.176 0.000 1.107 333 N CA 0.283 53.038 53.050 -0.491 0.000 0.918 333 N CB 0.245 38.572 38.487 -0.267 0.000 0.966 333 N HN 0.132 nan 8.380 nan 0.000 0.448 334 S N 0.245 115.849 115.700 -0.159 0.000 2.556 334 S HA 0.156 4.589 4.470 -0.062 0.000 0.216 334 S C 0.441 175.021 174.600 -0.034 0.000 0.970 334 S CA -0.459 57.698 58.200 -0.072 0.000 0.912 334 S CB 0.582 63.741 63.200 -0.069 0.000 0.790 334 S HN 0.092 nan 8.310 nan 0.000 0.504 335 V N 3.142 123.034 119.914 -0.036 0.000 2.498 335 V HA 0.202 4.284 4.120 -0.062 0.000 0.279 335 V C -0.015 176.126 176.094 0.080 0.000 1.048 335 V CA -0.785 61.526 62.300 0.020 0.000 0.967 335 V CB 1.284 33.120 31.823 0.021 0.000 0.988 335 V HN 0.182 nan 8.190 nan 0.000 0.473 336 D N 7.607 128.062 120.400 0.093 0.000 2.352 336 D HA 0.197 4.800 4.640 -0.062 0.000 0.245 336 D C -1.260 175.125 176.300 0.142 0.000 1.224 336 D CA -1.919 52.157 54.000 0.126 0.000 0.879 336 D CB 1.550 42.435 40.800 0.143 0.000 1.057 336 D HN 0.285 nan 8.370 nan 0.000 0.491 337 P HA 0.007 nan 4.420 nan 0.000 0.245 337 P C 0.023 177.295 177.300 -0.046 0.000 1.206 337 P CA -0.013 63.149 63.100 0.104 0.000 0.781 337 P CB 0.390 32.238 31.700 0.248 0.000 0.994 338 R N 0.468 120.963 120.500 -0.010 0.000 2.623 338 R HA 0.178 4.481 4.340 -0.062 0.000 0.271 338 R C 0.637 176.893 176.300 -0.074 0.000 1.043 338 R CA -0.467 55.599 56.100 -0.057 0.000 1.083 338 R CB 0.290 30.596 30.300 0.010 0.000 0.974 338 R HN 0.039 nan 8.270 nan 0.000 0.436 339 I N 2.419 122.902 120.570 -0.145 0.000 2.556 339 I HA -0.037 4.095 4.170 -0.062 0.000 0.284 339 I C 1.083 177.077 176.117 -0.206 0.000 1.114 339 I CA 0.346 61.513 61.300 -0.222 0.000 1.418 339 I CB 0.724 38.630 38.000 -0.156 0.000 1.394 339 I HN 0.701 nan 8.210 nan 0.000 0.552 340 S N 5.297 120.756 115.700 -0.402 0.000 2.617 340 S HA 0.199 4.632 4.470 -0.062 0.000 0.269 340 S C 1.038 175.448 174.600 -0.316 0.000 1.292 340 S CA -0.641 57.206 58.200 -0.588 0.000 1.010 340 S CB 1.486 63.676 63.200 -1.683 0.000 0.944 340 S HN 0.623 nan 8.310 nan 0.000 0.536 341 N N 0.709 119.295 118.700 -0.190 0.000 2.069 341 N HA -0.135 4.568 4.740 -0.062 0.000 0.191 341 N C 1.724 177.247 175.510 0.021 0.000 1.031 341 N CA 1.505 54.570 53.050 0.026 0.000 0.852 341 N CB -0.720 37.867 38.487 0.167 0.000 1.018 341 N HN 0.551 nan 8.380 nan 0.000 0.423 342 V N 0.816 120.641 119.914 -0.149 0.000 2.568 342 V HA -0.195 3.888 4.120 -0.062 0.000 0.253 342 V C 2.051 178.029 176.094 -0.193 0.000 1.072 342 V CA 1.417 63.577 62.300 -0.234 0.000 1.084 342 V CB -0.756 30.515 31.823 -0.920 0.000 0.676 342 V HN 0.277 nan 8.190 nan 0.000 0.469 343 F N 1.956 121.656 119.950 -0.416 0.000 2.171 343 F HA -0.188 4.301 4.527 -0.063 0.000 0.300 343 F C 2.641 178.352 175.800 -0.148 0.000 1.090 343 F CA 2.283 60.109 58.000 -0.290 0.000 1.293 343 F CB -0.757 38.033 39.000 -0.350 0.000 1.013 343 F HN 0.388 nan 8.300 nan 0.000 0.486 344 T N -2.376 112.077 114.554 -0.167 0.000 3.025 344 T HA -0.194 4.119 4.350 -0.062 0.000 0.270 344 T C 1.614 175.943 174.700 -0.618 0.000 1.126 344 T CA 1.441 63.312 62.100 -0.382 0.000 1.105 344 T CB -1.011 67.605 68.868 -0.421 0.000 0.884 344 T HN 0.325 nan 8.240 nan 0.000 0.522 345 F N 0.705 120.568 119.950 -0.144 0.000 2.559 345 F HA 0.572 5.063 4.527 -0.061 0.000 0.286 345 F C 2.737 178.544 175.800 0.012 0.000 1.108 345 F CA -0.026 57.941 58.000 -0.056 0.000 1.436 345 F CB -0.349 38.633 39.000 -0.029 0.000 1.130 345 F HN 0.189 nan 8.300 nan 0.000 0.584 346 A N 0.005 122.840 122.820 0.026 0.000 1.930 346 A HA -0.192 4.091 4.320 -0.062 0.000 0.217 346 A C 1.879 179.539 177.584 0.127 0.000 1.175 346 A CA 1.138 53.189 52.037 0.024 0.000 0.627 346 A CB -1.047 17.896 19.000 -0.096 0.000 0.815 346 A HN 0.349 nan 8.150 nan 0.000 0.443 347 F N 0.866 120.600 119.950 -0.359 0.000 2.699 347 F HA 0.077 4.565 4.527 -0.065 0.000 0.298 347 F C 1.739 177.280 175.800 -0.432 0.000 1.154 347 F CA 0.194 57.972 58.000 -0.370 0.000 1.457 347 F CB -0.378 38.174 39.000 -0.748 0.000 1.106 347 F HN 0.200 nan 8.300 nan 0.000 0.585 348 R N -0.086 120.352 120.500 -0.103 0.000 2.325 348 R HA -0.072 4.231 4.340 -0.062 0.000 0.214 348 R C 1.747 177.998 176.300 -0.081 0.000 0.961 348 R CA 0.272 56.176 56.100 -0.327 0.000 1.086 348 R CB -0.805 29.387 30.300 -0.180 0.000 1.037 348 R HN 0.375 nan 8.270 nan 0.000 0.493 349 F N -1.481 118.513 119.950 0.073 0.000 2.365 349 F HA 0.124 4.613 4.527 -0.064 0.000 0.300 349 F C 1.877 177.725 175.800 0.080 0.000 1.090 349 F CA 0.635 58.681 58.000 0.077 0.000 1.408 349 F CB -0.796 38.236 39.000 0.053 0.000 1.060 349 F HN -0.136 nan 8.300 nan 0.000 0.534 350 G N -0.114 108.229 108.800 -0.761 0.000 2.470 350 G HA2 -0.234 3.689 3.960 -0.062 0.000 0.220 350 G HA3 -0.234 3.689 3.960 -0.062 0.000 0.220 350 G C 1.259 176.143 174.900 -0.026 0.000 1.121 350 G CA 0.959 45.775 45.100 -0.473 0.000 0.766 350 G HN 0.616 nan 8.290 nan 0.000 0.553 351 H N -0.288 118.801 119.070 0.031 0.000 2.456 351 H HA 0.054 4.573 4.556 -0.062 0.000 0.296 351 H C 2.243 177.694 175.328 0.205 0.000 1.079 351 H CA 0.765 56.896 56.048 0.139 0.000 1.322 351 H CB 0.022 29.928 29.762 0.240 0.000 1.388 351 H HN 0.352 nan 8.280 nan 0.000 0.538 352 M N 0.094 119.896 119.600 0.336 0.000 2.561 352 M HA 0.003 4.446 4.480 -0.062 0.000 0.238 352 M C 0.645 177.084 176.300 0.231 0.000 1.131 352 M CA 0.805 56.270 55.300 0.275 0.000 1.046 352 M CB 0.418 33.149 32.600 0.217 0.000 1.532 352 M HN 0.279 nan 8.290 nan 0.000 0.497 353 E N 0.173 120.504 120.200 0.218 0.000 2.498 353 E HA 0.126 4.439 4.350 -0.062 0.000 0.203 353 E C -0.177 176.533 176.600 0.184 0.000 1.013 353 E CA -0.138 56.387 56.400 0.209 0.000 0.927 353 E CB 1.000 30.826 29.700 0.209 0.000 1.012 353 E HN 0.157 nan 8.360 nan 0.000 0.482 354 V N 4.666 124.689 119.914 0.181 0.000 2.432 354 V HA 0.157 4.240 4.120 -0.062 0.000 0.271 354 V C -1.846 174.354 176.094 0.177 0.000 1.046 354 V CA -1.463 60.935 62.300 0.164 0.000 0.945 354 V CB 0.553 32.474 31.823 0.163 0.000 0.992 354 V HN 0.056 nan 8.190 nan 0.000 0.471 355 P HA 0.206 nan 4.420 nan 0.000 0.279 355 P C 0.666 178.048 177.300 0.135 0.000 1.276 355 P CA -0.444 62.748 63.100 0.153 0.000 0.801 355 P CB 1.139 32.918 31.700 0.133 0.000 1.127 356 S N -1.608 114.170 115.700 0.129 0.000 2.496 356 S HA 0.037 4.470 4.470 -0.062 0.000 0.224 356 S C 0.898 175.538 174.600 0.067 0.000 0.996 356 S CA 0.649 58.911 58.200 0.104 0.000 0.927 356 S CB -1.075 62.187 63.200 0.102 0.000 0.774 356 S HN 0.744 nan 8.310 nan 0.000 0.524 357 T N -1.349 113.240 114.554 0.058 0.000 2.916 357 T HA 0.761 5.074 4.350 -0.062 0.000 0.292 357 T C -0.943 173.767 174.700 0.018 0.000 1.064 357 T CA -0.801 61.314 62.100 0.026 0.000 1.011 357 T CB 1.846 70.734 68.868 0.033 0.000 1.152 357 T HN 0.006 nan 8.240 nan 0.000 0.510 358 V N 1.397 121.304 119.914 -0.011 0.000 2.656 358 V HA 0.693 4.776 4.120 -0.062 0.000 0.307 358 V C -0.311 175.777 176.094 -0.011 0.000 1.051 358 V CA -0.709 61.583 62.300 -0.013 0.000 0.893 358 V CB 2.229 34.022 31.823 -0.050 0.000 0.999 358 V HN 1.147 nan 8.190 nan 0.000 0.426 359 S N 3.223 118.925 115.700 0.003 0.000 2.568 359 S HA 0.749 5.182 4.470 -0.062 0.000 0.302 359 S C -0.601 173.988 174.600 -0.018 0.000 1.082 359 S CA -0.831 57.374 58.200 0.010 0.000 1.009 359 S CB 1.784 65.003 63.200 0.033 0.000 1.069 359 S HN 0.650 nan 8.310 nan 0.000 0.500 360 R N 1.452 121.952 120.500 -0.001 0.000 2.343 360 R HA 0.597 4.900 4.340 -0.062 0.000 0.320 360 R C -1.105 175.191 176.300 -0.006 0.000 0.956 360 R CA -0.165 55.892 56.100 -0.071 0.000 0.836 360 R CB 0.687 30.953 30.300 -0.058 0.000 1.151 360 R HN 0.480 nan 8.270 nan 0.000 0.450 361 L N 2.550 123.695 121.223 -0.130 0.000 2.334 361 L HA 0.474 4.777 4.340 -0.062 0.000 0.273 361 L C 0.035 176.797 176.870 -0.180 0.000 1.013 361 L CA -1.058 53.714 54.840 -0.114 0.000 0.816 361 L CB 1.639 43.571 42.059 -0.212 0.000 1.278 361 L HN 0.673 nan 8.230 nan 0.000 0.431 362 D N 0.286 120.683 120.400 -0.005 0.000 2.466 362 D HA 0.060 4.663 4.640 -0.062 0.000 0.262 362 D C 0.676 176.880 176.300 -0.159 0.000 1.177 362 D CA -0.456 53.588 54.000 0.073 0.000 1.035 362 D CB 0.591 41.565 40.800 0.289 0.000 1.105 362 D HN 0.518 nan 8.370 nan 0.000 0.551 363 E N -0.634 119.515 120.200 -0.086 0.000 2.219 363 E HA -0.218 4.095 4.350 -0.062 0.000 0.198 363 E C 0.515 177.059 176.600 -0.093 0.000 0.998 363 E CA 1.134 57.462 56.400 -0.120 0.000 0.818 363 E CB -0.463 29.224 29.700 -0.021 0.000 0.741 363 E HN 0.510 nan 8.360 nan 0.000 0.477 364 N N -0.454 118.219 118.700 -0.045 0.000 2.279 364 N HA 0.071 4.774 4.740 -0.062 0.000 0.226 364 N C -0.861 174.585 175.510 -0.105 0.000 1.126 364 N CA -0.179 52.889 53.050 0.030 0.000 0.846 364 N CB 0.245 38.798 38.487 0.110 0.000 1.050 364 N HN 0.115 nan 8.380 nan 0.000 0.502 365 Y N -0.102 119.937 120.300 -0.436 0.000 3.825 365 Y HA -0.274 4.237 4.550 -0.064 0.000 0.221 365 Y C -0.091 175.684 175.900 -0.209 0.000 1.195 365 Y CA 0.299 58.120 58.100 -0.465 0.000 1.699 365 Y CB -1.570 36.302 38.460 -0.980 0.000 1.531 365 Y HN 0.297 nan 8.280 nan 0.000 0.640 366 Q N -0.108 119.678 119.800 -0.023 0.000 2.226 366 Q HA 0.418 4.721 4.340 -0.062 0.000 0.256 366 Q C -2.208 173.823 176.000 0.052 0.000 0.962 366 Q CA -2.390 53.433 55.803 0.033 0.000 0.887 366 Q CB 0.906 29.671 28.738 0.045 0.000 1.282 366 Q HN -0.080 nan 8.270 nan 0.000 0.449 367 P HA -0.146 nan 4.420 nan 0.000 0.257 367 P C -0.754 176.624 177.300 0.130 0.000 1.162 367 P CA 0.578 63.730 63.100 0.087 0.000 0.762 367 P CB 0.152 31.887 31.700 0.057 0.000 0.753 368 W N 6.311 127.586 121.300 -0.042 0.000 2.247 368 W HA 0.446 5.071 4.660 -0.059 0.000 0.394 368 W C 0.754 177.261 176.519 -0.021 0.000 0.939 368 W CA 1.324 58.646 57.345 -0.039 0.000 1.548 368 W CB -0.389 29.039 29.460 -0.054 0.000 1.610 368 W HN 0.766 nan 8.180 nan 0.000 0.336 369 G N 5.289 113.935 108.800 -0.257 0.000 2.698 369 G HA2 -0.265 3.658 3.960 -0.062 0.000 0.225 369 G HA3 -0.265 3.658 3.960 -0.062 0.000 0.225 369 G C -1.281 173.550 174.900 -0.115 0.000 1.345 369 G CA -0.363 44.559 45.100 -0.296 0.000 0.871 369 G HN 0.323 nan 8.290 nan 0.000 0.540 370 P HA 0.089 nan 4.420 nan 0.000 0.220 370 P C 0.606 177.900 177.300 -0.010 0.000 1.152 370 P CA 1.471 64.544 63.100 -0.045 0.000 0.812 370 P CB 0.144 31.815 31.700 -0.048 0.000 0.792 371 E N -0.243 119.959 120.200 0.003 0.000 2.947 371 E HA 0.409 4.722 4.350 -0.062 0.000 0.229 371 E C 1.014 177.653 176.600 0.065 0.000 1.158 371 E CA -0.368 56.050 56.400 0.031 0.000 1.441 371 E CB 0.490 30.212 29.700 0.037 0.000 1.414 371 E HN 0.109 nan 8.360 nan 0.000 0.432 372 A N 1.383 124.247 122.820 0.074 0.000 1.898 372 A HA -0.152 4.130 4.320 -0.062 0.000 0.216 372 A C 1.203 178.832 177.584 0.075 0.000 1.181 372 A CA 0.970 53.079 52.037 0.121 0.000 0.620 372 A CB 0.050 19.119 19.000 0.115 0.000 0.819 372 A HN 0.332 nan 8.150 nan 0.000 0.442 373 E N 0.047 120.275 120.200 0.046 0.000 2.109 373 E HA 0.547 4.860 4.350 -0.062 0.000 0.278 373 E C -1.390 175.213 176.600 0.004 0.000 0.954 373 E CA -0.370 56.046 56.400 0.026 0.000 0.779 373 E CB 0.527 30.247 29.700 0.032 0.000 1.093 373 E HN 0.412 nan 8.360 nan 0.000 0.401 374 L N 5.651 126.860 121.223 -0.023 0.000 2.334 374 L HA 0.540 4.843 4.340 -0.062 0.000 0.273 374 L C -2.279 174.543 176.870 -0.080 0.000 1.013 374 L CA -2.551 52.252 54.840 -0.062 0.000 0.816 374 L CB 1.737 43.735 42.059 -0.103 0.000 1.278 374 L HN 0.452 nan 8.230 nan 0.000 0.431 375 P HA 0.052 nan 4.420 nan 0.000 0.275 375 P C 0.729 177.914 177.300 -0.191 0.000 1.227 375 P CA -0.363 62.683 63.100 -0.091 0.000 0.781 375 P CB 0.891 32.552 31.700 -0.065 0.000 0.906 376 L N 3.737 124.886 121.223 -0.123 0.000 2.043 376 L HA -0.227 4.076 4.340 -0.062 0.000 0.212 376 L C 2.182 178.714 176.870 -0.563 0.000 1.075 376 L CA 2.050 56.743 54.840 -0.244 0.000 0.752 376 L CB -0.758 41.248 42.059 -0.088 0.000 0.891 376 L HN 0.655 nan 8.230 nan 0.000 0.432 377 H N -1.317 117.531 119.070 -0.370 0.000 2.543 377 H HA -0.107 4.412 4.556 -0.062 0.000 0.286 377 H C 1.649 176.872 175.328 -0.176 0.000 1.037 377 H CA 1.475 57.321 56.048 -0.337 0.000 1.250 377 H CB -0.580 29.294 29.762 0.187 0.000 1.373 377 H HN 0.471 nan 8.280 nan 0.000 0.580 378 T N -1.139 113.030 114.554 -0.642 0.000 3.100 378 T HA 0.149 4.461 4.350 -0.062 0.000 0.253 378 T C 1.728 176.275 174.700 -0.255 0.000 1.118 378 T CA 0.010 61.864 62.100 -0.410 0.000 1.058 378 T CB -0.274 68.358 68.868 -0.394 0.000 0.953 378 T HN 0.318 nan 8.240 nan 0.000 0.515 379 L N -0.032 120.964 121.223 -0.378 0.000 2.728 379 L HA 0.461 4.764 4.340 -0.062 0.000 0.238 379 L C -0.449 176.309 176.870 -0.187 0.000 1.143 379 L CA -0.628 54.035 54.840 -0.295 0.000 0.937 379 L CB -0.065 41.818 42.059 -0.293 0.000 1.225 379 L HN 0.125 nan 8.230 nan 0.000 0.507 380 F N 0.026 120.013 119.950 0.063 0.000 2.467 380 F HA 0.252 4.741 4.527 -0.063 0.000 0.362 380 F C 0.693 176.562 175.800 0.115 0.000 1.090 380 F CA -0.975 57.057 58.000 0.054 0.000 1.202 380 F CB -0.118 39.021 39.000 0.232 0.000 1.113 380 F HN -0.054 nan 8.300 nan 0.000 0.541 381 F N 0.717 120.797 119.950 0.217 0.000 3.090 381 F HA -0.318 4.173 4.527 -0.061 0.000 0.282 381 F C 0.478 176.298 175.800 0.034 0.000 0.923 381 F CA 0.226 58.294 58.000 0.114 0.000 0.977 381 F CB -1.333 37.759 39.000 0.154 0.000 0.954 381 F HN 0.485 nan 8.300 nan 0.000 0.695 382 N N 0.646 119.388 118.700 0.070 0.000 2.501 382 N HA 0.289 4.992 4.740 -0.062 0.000 0.245 382 N C 0.899 176.342 175.510 -0.111 0.000 0.974 382 N CA 0.608 53.636 53.050 -0.037 0.000 0.941 382 N CB 1.113 39.495 38.487 -0.175 0.000 1.122 382 N HN 0.243 nan 8.380 nan 0.000 0.507 383 T N -0.263 114.239 114.554 -0.087 0.000 2.990 383 T HA 0.035 4.348 4.350 -0.062 0.000 0.250 383 T C 1.766 176.419 174.700 -0.078 0.000 1.041 383 T CA -0.404 61.605 62.100 -0.153 0.000 1.010 383 T CB -0.303 68.298 68.868 -0.446 0.000 1.003 383 T HN 0.638 nan 8.240 nan 0.000 0.499 384 W N 2.285 123.535 121.300 -0.083 0.000 2.402 384 W HA 0.096 4.719 4.660 -0.060 0.000 0.286 384 W C 1.423 177.935 176.519 -0.012 0.000 1.221 384 W CA -0.042 57.270 57.345 -0.055 0.000 1.257 384 W CB -0.688 28.735 29.460 -0.061 0.000 1.120 384 W HN 0.064 nan 8.180 nan 0.000 0.551 385 R N 1.037 121.089 120.500 -0.748 0.000 2.189 385 R HA -0.049 4.254 4.340 -0.062 0.000 0.223 385 R C 2.006 178.173 176.300 -0.221 0.000 1.092 385 R CA 1.147 56.841 56.100 -0.677 0.000 0.989 385 R CB -0.499 29.328 30.300 -0.788 0.000 0.876 385 R HN 0.417 nan 8.270 nan 0.000 0.457 386 I N 0.110 120.605 120.570 -0.124 0.000 2.364 386 I HA -0.170 3.963 4.170 -0.062 0.000 0.241 386 I C 2.124 178.262 176.117 0.036 0.000 1.082 386 I CA 0.607 61.896 61.300 -0.018 0.000 1.401 386 I CB -0.174 37.855 38.000 0.048 0.000 1.126 386 I HN -0.064 nan 8.210 nan 0.000 0.429 387 I N 0.836 121.401 120.570 -0.009 0.000 2.226 387 I HA -0.236 3.897 4.170 -0.062 0.000 0.245 387 I C 2.022 178.234 176.117 0.158 0.000 1.100 387 I CA 1.691 62.992 61.300 0.001 0.000 1.374 387 I CB -0.995 37.017 38.000 0.020 0.000 1.057 387 I HN 0.193 nan 8.210 nan 0.000 0.413 388 K N -0.010 120.516 120.400 0.211 0.000 2.361 388 K HA 0.027 4.310 4.320 -0.062 0.000 0.194 388 K C 0.141 176.914 176.600 0.288 0.000 1.032 388 K CA 0.359 56.810 56.287 0.272 0.000 1.048 388 K CB 0.041 32.770 32.500 0.381 0.000 0.842 388 K HN 0.041 nan 8.250 nan 0.000 0.526 389 D N -0.842 119.698 120.400 0.234 0.000 2.938 389 D HA 0.295 4.898 4.640 -0.062 0.000 0.369 389 D C 0.256 176.694 176.300 0.231 0.000 1.301 389 D CA 0.303 54.475 54.000 0.286 0.000 0.805 389 D CB 0.277 41.200 40.800 0.206 0.000 1.161 389 D HN 0.187 nan 8.370 nan 0.000 0.474 390 G N -0.206 108.729 108.800 0.225 0.000 2.201 390 G HA2 0.087 4.010 3.960 -0.062 0.000 0.212 390 G HA3 0.087 4.010 3.960 -0.062 0.000 0.212 390 G C 0.942 175.825 174.900 -0.029 0.000 0.994 390 G CA 0.144 45.242 45.100 -0.004 0.000 0.644 390 G HN 1.175 nan 8.290 nan 0.000 0.508 391 G N -0.408 108.448 108.800 0.094 0.000 2.642 391 G HA2 0.082 4.005 3.960 -0.062 0.000 0.231 391 G HA3 0.082 4.005 3.960 -0.062 0.000 0.231 391 G C 0.803 175.712 174.900 0.016 0.000 1.338 391 G CA 1.120 46.325 45.100 0.174 0.000 0.883 391 G HN 1.754 nan 8.290 nan 0.000 0.570 392 I N -2.762 117.808 120.570 0.001 0.000 3.462 392 I HA 0.348 4.481 4.170 -0.062 0.000 0.290 392 I C 1.658 177.688 176.117 -0.146 0.000 1.236 392 I CA 1.607 62.868 61.300 -0.065 0.000 1.418 392 I CB -0.119 37.863 38.000 -0.030 0.000 1.102 392 I HN 0.296 nan 8.210 nan 0.000 0.441 393 D N 2.393 122.678 120.400 -0.192 0.000 2.133 393 D HA -0.123 4.480 4.640 -0.062 0.000 0.195 393 D C -0.305 175.824 176.300 -0.285 0.000 0.997 393 D CA 1.876 55.742 54.000 -0.223 0.000 0.840 393 D CB -1.733 38.922 40.800 -0.241 0.000 0.947 393 D HN 0.329 nan 8.370 nan 0.000 0.452 394 P HA -0.050 nan 4.420 nan 0.000 0.218 394 P C 1.571 178.687 177.300 -0.307 0.000 1.149 394 P CA 0.775 63.584 63.100 -0.484 0.000 0.817 394 P CB 0.067 31.248 31.700 -0.865 0.000 0.785 395 L N -1.526 119.554 121.223 -0.238 0.000 2.072 395 L HA -0.104 4.199 4.340 -0.062 0.000 0.205 395 L C 2.309 179.135 176.870 -0.074 0.000 1.079 395 L CA 1.071 55.829 54.840 -0.135 0.000 0.752 395 L CB -1.020 40.974 42.059 -0.108 0.000 0.906 395 L HN -0.162 nan 8.230 nan 0.000 0.436 396 V N -0.043 119.828 119.914 -0.073 0.000 2.407 396 V HA -0.267 3.816 4.120 -0.062 0.000 0.248 396 V C 2.615 178.724 176.094 0.025 0.000 1.055 396 V CA 1.674 63.974 62.300 0.000 0.000 1.049 396 V CB -0.648 31.172 31.823 -0.004 0.000 0.662 396 V HN 0.411 nan 8.190 nan 0.000 0.455 397 R N 0.176 120.630 120.500 -0.077 0.000 2.081 397 R HA -0.101 4.202 4.340 -0.062 0.000 0.235 397 R C 2.496 178.843 176.300 0.079 0.000 1.131 397 R CA 1.458 57.514 56.100 -0.073 0.000 0.960 397 R CB -0.836 29.124 30.300 -0.568 0.000 0.856 397 R HN 0.584 nan 8.270 nan 0.000 0.436 398 G N 1.125 109.927 108.800 0.003 0.000 2.422 398 G HA2 -0.222 3.701 3.960 -0.062 0.000 0.218 398 G HA3 -0.222 3.701 3.960 -0.062 0.000 0.218 398 G C 1.441 176.403 174.900 0.103 0.000 1.146 398 G CA 0.336 45.468 45.100 0.054 0.000 0.769 398 G HN 0.139 nan 8.290 nan 0.000 0.547 399 L N -0.311 120.970 121.223 0.097 0.000 2.131 399 L HA 0.022 4.325 4.340 -0.062 0.000 0.210 399 L C 2.782 179.742 176.870 0.150 0.000 1.092 399 L CA 0.612 55.521 54.840 0.115 0.000 0.759 399 L CB -0.148 41.974 42.059 0.106 0.000 0.903 399 L HN 0.227 nan 8.230 nan 0.000 0.435 400 L N -1.380 119.966 121.223 0.204 0.000 2.202 400 L HA -0.000 4.303 4.340 -0.062 0.000 0.205 400 L C 2.424 179.482 176.870 0.313 0.000 1.083 400 L CA 0.813 55.805 54.840 0.253 0.000 0.790 400 L CB -0.382 41.899 42.059 0.371 0.000 0.942 400 L HN 0.148 nan 8.230 nan 0.000 0.452 401 A N -1.369 121.656 122.820 0.341 0.000 2.220 401 A HA 0.127 4.410 4.320 -0.062 0.000 0.211 401 A C 0.900 178.605 177.584 0.202 0.000 1.176 401 A CA 0.208 52.426 52.037 0.302 0.000 0.834 401 A CB 0.158 19.335 19.000 0.295 0.000 0.868 401 A HN -0.009 nan 8.150 nan 0.000 0.488 402 K N 0.574 121.077 120.400 0.172 0.000 2.168 402 K HA 0.536 4.819 4.320 -0.062 0.000 0.239 402 K C -0.636 176.049 176.600 0.141 0.000 0.999 402 K CA -0.326 56.044 56.287 0.138 0.000 0.900 402 K CB 1.017 33.586 32.500 0.115 0.000 1.111 402 K HN 0.183 nan 8.250 nan 0.000 0.452 403 K N 0.350 120.828 120.400 0.130 0.000 2.166 403 K HA 0.384 4.667 4.320 -0.062 0.000 0.245 403 K C -0.012 176.681 176.600 0.155 0.000 0.967 403 K CA -0.596 55.775 56.287 0.139 0.000 0.863 403 K CB 1.498 34.067 32.500 0.116 0.000 1.107 403 K HN 0.376 nan 8.250 nan 0.000 0.436 404 S N 0.719 116.533 115.700 0.191 0.000 2.645 404 S HA 0.136 4.568 4.470 -0.062 0.000 0.266 404 S C -0.220 174.491 174.600 0.185 0.000 1.258 404 S CA -0.604 57.728 58.200 0.219 0.000 0.990 404 S CB 0.744 64.149 63.200 0.342 0.000 0.967 404 S HN 0.414 nan 8.310 nan 0.000 0.556 405 K N 0.799 121.311 120.400 0.186 0.000 2.144 405 K HA 0.385 4.668 4.320 -0.062 0.000 0.270 405 K C -0.917 175.782 176.600 0.165 0.000 1.005 405 K CA -0.575 55.809 56.287 0.162 0.000 0.932 405 K CB 0.483 33.087 32.500 0.175 0.000 1.021 405 K HN 0.388 nan 8.250 nan 0.000 0.462 406 L N 4.453 125.746 121.223 0.117 0.000 2.312 406 L HA 0.268 4.571 4.340 -0.062 0.000 0.281 406 L C -0.187 176.731 176.870 0.079 0.000 1.070 406 L CA -0.358 54.542 54.840 0.100 0.000 0.805 406 L CB 1.258 43.350 42.059 0.055 0.000 1.174 406 L HN 0.728 nan 8.230 nan 0.000 0.434 407 M N 5.353 125.011 119.600 0.097 0.000 2.252 407 M HA 0.103 4.546 4.480 -0.062 0.000 0.348 407 M C -0.738 175.569 176.300 0.012 0.000 1.334 407 M CA 0.773 56.115 55.300 0.070 0.000 1.071 407 M CB -0.401 32.248 32.600 0.081 0.000 1.763 407 M HN 0.734 nan 8.290 nan 0.000 0.452 408 N N 3.666 122.351 118.700 -0.025 0.000 2.371 408 N HA 0.192 4.895 4.740 -0.062 0.000 0.291 408 N C 0.040 175.512 175.510 -0.064 0.000 1.053 408 N CA -0.223 52.792 53.050 -0.059 0.000 0.870 408 N CB 1.412 39.834 38.487 -0.109 0.000 1.503 408 N HN 0.664 nan 8.380 nan 0.000 0.485 409 Q N 0.680 120.450 119.800 -0.051 0.000 2.234 409 Q HA -0.120 4.182 4.340 -0.062 0.000 0.206 409 Q C -0.042 175.935 176.000 -0.040 0.000 0.980 409 Q CA 1.503 57.279 55.803 -0.045 0.000 0.869 409 Q CB 0.274 28.988 28.738 -0.038 0.000 0.912 409 Q HN 0.551 nan 8.270 nan 0.000 0.436 410 D N -0.383 119.984 120.400 -0.056 0.000 2.360 410 D HA 0.060 4.663 4.640 -0.062 0.000 0.210 410 D C -0.190 176.057 176.300 -0.089 0.000 1.047 410 D CA 0.592 54.565 54.000 -0.045 0.000 0.854 410 D CB 0.488 41.263 40.800 -0.041 0.000 0.936 410 D HN 0.068 nan 8.370 nan 0.000 0.514 411 K N 0.508 120.780 120.400 -0.212 0.000 2.756 411 K HA 0.342 4.625 4.320 -0.062 0.000 0.218 411 K C 0.648 177.065 176.600 -0.305 0.000 1.057 411 K CA -0.048 55.883 56.287 -0.593 0.000 1.056 411 K CB 1.681 33.473 32.500 -1.181 0.000 1.235 411 K HN -0.178 nan 8.250 nan 0.000 0.547 412 M N 0.106 119.745 119.600 0.066 0.000 2.257 412 M HA 0.086 4.529 4.480 -0.062 0.000 0.260 412 M C 0.486 176.960 176.300 0.291 0.000 1.102 412 M CA 0.972 56.358 55.300 0.143 0.000 1.169 412 M CB 0.403 33.076 32.600 0.122 0.000 1.323 412 M HN 0.064 nan 8.290 nan 0.000 0.447 413 V N 0.635 120.799 119.914 0.417 0.000 2.531 413 V HA 0.196 4.279 4.120 -0.062 0.000 0.301 413 V C 0.033 176.328 176.094 0.335 0.000 1.034 413 V CA -0.804 61.727 62.300 0.384 0.000 0.865 413 V CB 1.646 33.678 31.823 0.349 0.000 0.995 413 V HN 0.297 nan 8.190 nan 0.000 0.424 414 T N 2.866 117.588 114.554 0.281 0.000 2.906 414 T HA 0.016 4.329 4.350 -0.062 0.000 0.320 414 T C 1.420 176.112 174.700 -0.013 0.000 1.088 414 T CA 0.530 62.663 62.100 0.053 0.000 1.120 414 T CB 0.836 69.792 68.868 0.148 0.000 1.000 414 T HN 0.780 nan 8.240 nan 0.000 0.550 415 S N 2.684 118.303 115.700 -0.134 0.000 2.447 415 S HA -0.063 4.370 4.470 -0.062 0.000 0.233 415 S C 1.915 176.539 174.600 0.040 0.000 1.006 415 S CA 0.511 58.673 58.200 -0.063 0.000 0.957 415 S CB -0.152 62.980 63.200 -0.114 0.000 0.773 415 S HN 0.695 nan 8.310 nan 0.000 0.507 416 E N 1.170 121.429 120.200 0.097 0.000 2.153 416 E HA -0.042 4.271 4.350 -0.062 0.000 0.194 416 E C 1.749 178.547 176.600 0.331 0.000 0.988 416 E CA 0.820 57.349 56.400 0.216 0.000 0.811 416 E CB -0.174 29.658 29.700 0.220 0.000 0.746 416 E HN 0.493 nan 8.360 nan 0.000 0.466 417 L N -0.582 120.786 121.223 0.241 0.000 2.408 417 L HA 0.150 4.453 4.340 -0.062 0.000 0.215 417 L C 2.512 179.446 176.870 0.106 0.000 1.081 417 L CA 0.104 55.057 54.840 0.189 0.000 0.840 417 L CB 0.031 42.169 42.059 0.130 0.000 1.002 417 L HN -0.065 nan 8.230 nan 0.000 0.468 418 R N -0.093 120.466 120.500 0.097 0.000 2.200 418 R HA 0.020 4.323 4.340 -0.062 0.000 0.208 418 R C 1.185 177.521 176.300 0.060 0.000 1.033 418 R CA 0.786 56.932 56.100 0.076 0.000 1.000 418 R CB 0.350 30.691 30.300 0.069 0.000 0.906 418 R HN 0.331 nan 8.270 nan 0.000 0.462 419 N N -0.774 117.960 118.700 0.056 0.000 2.166 419 N HA 0.057 4.760 4.740 -0.062 0.000 0.222 419 N C -0.163 175.385 175.510 0.063 0.000 1.282 419 N CA 0.274 53.342 53.050 0.029 0.000 0.890 419 N CB 0.956 39.429 38.487 -0.023 0.000 1.114 419 N HN 0.058 nan 8.380 nan 0.000 0.494 420 K N 0.782 121.260 120.400 0.129 0.000 2.564 420 K HA 0.237 4.520 4.320 -0.062 0.000 0.205 420 K C -0.191 176.670 176.600 0.436 0.000 1.053 420 K CA -0.378 56.042 56.287 0.222 0.000 1.072 420 K CB 1.069 33.600 32.500 0.051 0.000 0.822 420 K HN -0.087 nan 8.250 nan 0.000 0.497 421 L N 1.516 122.915 121.223 0.293 0.000 2.453 421 L HA 0.191 4.494 4.340 -0.062 0.000 0.272 421 L C -0.467 176.516 176.870 0.188 0.000 1.182 421 L CA 0.057 54.949 54.840 0.087 0.000 0.858 421 L CB 0.119 42.141 42.059 -0.062 0.000 1.120 421 L HN 0.056 nan 8.230 nan 0.000 0.474 422 F N 4.731 124.606 119.950 -0.126 0.000 2.420 422 F HA 0.444 4.933 4.527 -0.062 0.000 0.342 422 F C -0.241 175.489 175.800 -0.117 0.000 1.113 422 F CA -0.364 57.584 58.000 -0.087 0.000 1.059 422 F CB 0.869 39.745 39.000 -0.207 0.000 1.128 422 F HN 0.450 nan 8.300 nan 0.000 0.475 423 Q N 8.089 127.399 119.800 -0.818 0.000 2.293 423 Q HA 0.249 4.552 4.340 -0.062 0.000 0.261 423 Q C -1.795 173.639 176.000 -0.944 0.000 0.960 423 Q CA -1.962 53.392 55.803 -0.749 0.000 0.882 423 Q CB 1.947 30.098 28.738 -0.978 0.000 1.275 423 Q HN 0.445 nan 8.270 nan 0.000 0.445 424 P HA -0.205 nan 4.420 nan 0.000 0.216 424 P C 0.869 177.797 177.300 -0.620 0.000 1.154 424 P CA 1.693 64.335 63.100 -0.763 0.000 0.865 424 P CB 0.253 31.556 31.700 -0.663 0.000 0.789 425 T N -1.227 112.964 114.554 -0.605 0.000 2.995 425 T HA -0.029 4.284 4.350 -0.062 0.000 0.269 425 T C 0.942 175.114 174.700 -0.880 0.000 1.091 425 T CA 0.881 62.563 62.100 -0.697 0.000 1.128 425 T CB -0.393 68.028 68.868 -0.746 0.000 0.891 425 T HN 0.310 nan 8.240 nan 0.000 0.492 426 H N -0.005 118.800 119.070 -0.443 0.000 2.693 426 H HA 0.429 4.948 4.556 -0.062 0.000 0.348 426 H C 0.472 175.515 175.328 -0.474 0.000 1.222 426 H CA -0.642 55.218 56.048 -0.313 0.000 1.270 426 H CB 1.610 31.354 29.762 -0.030 0.000 1.798 426 H HN 0.033 nan 8.280 nan 0.000 0.592 427 K N 0.593 120.941 120.400 -0.086 0.000 2.354 427 K HA 0.209 4.491 4.320 -0.062 0.000 0.194 427 K C 0.788 177.642 176.600 0.422 0.000 1.038 427 K CA 0.215 56.489 56.287 -0.021 0.000 1.052 427 K CB 0.592 33.146 32.500 0.089 0.000 0.861 427 K HN 0.412 nan 8.250 nan 0.000 0.535 428 I N -1.783 118.977 120.570 0.317 0.000 2.525 428 I HA 0.313 4.446 4.170 -0.062 0.000 0.301 428 I C -0.602 175.809 176.117 0.490 0.000 0.992 428 I CA -0.914 60.633 61.300 0.411 0.000 1.162 428 I CB 1.162 39.283 38.000 0.201 0.000 1.332 428 I HN -0.087 nan 8.210 nan 0.000 0.458 429 H N 4.054 123.404 119.070 0.467 0.000 2.680 429 H HA 0.453 4.972 4.556 -0.062 0.000 0.224 429 H C 0.733 176.217 175.328 0.260 0.000 1.866 429 H CA 0.040 56.380 56.048 0.487 0.000 1.302 429 H CB 0.459 30.497 29.762 0.461 0.000 1.709 429 H HN 0.883 nan 8.280 nan 0.000 0.537 430 G N 0.736 109.681 108.800 0.241 0.000 4.385 430 G HA2 0.087 4.010 3.960 -0.062 0.000 0.283 430 G HA3 0.087 4.010 3.960 -0.062 0.000 0.283 430 G C -0.341 174.499 174.900 -0.100 0.000 1.020 430 G CA -0.207 44.912 45.100 0.033 0.000 0.790 430 G HN 0.173 nan 8.290 nan 0.000 0.420 431 F N 0.608 120.581 119.950 0.038 0.000 2.368 431 F HA 0.546 5.036 4.527 -0.061 0.000 0.315 431 F C 0.114 175.922 175.800 0.013 0.000 1.145 431 F CA -0.797 57.207 58.000 0.007 0.000 1.095 431 F CB 1.303 40.272 39.000 -0.052 0.000 1.286 431 F HN -0.106 nan 8.300 nan 0.000 0.530 432 D N 1.476 122.005 120.400 0.214 0.000 2.462 432 D HA 0.148 4.751 4.640 -0.062 0.000 0.245 432 D C 0.469 176.804 176.300 0.059 0.000 1.122 432 D CA -0.367 53.699 54.000 0.111 0.000 0.864 432 D CB 1.399 42.256 40.800 0.094 0.000 1.098 432 D HN 0.393 nan 8.370 nan 0.000 0.541 433 L N 4.722 125.940 121.223 -0.009 0.000 2.131 433 L HA 0.029 4.332 4.340 -0.062 0.000 0.210 433 L C 1.961 178.727 176.870 -0.172 0.000 1.092 433 L CA 2.209 56.975 54.840 -0.123 0.000 0.759 433 L CB -0.539 41.370 42.059 -0.250 0.000 0.903 433 L HN 0.506 nan 8.230 nan 0.000 0.435 434 A N -0.616 122.154 122.820 -0.083 0.000 1.898 434 A HA -0.029 4.254 4.320 -0.062 0.000 0.216 434 A C 2.442 179.954 177.584 -0.121 0.000 1.181 434 A CA 1.559 53.523 52.037 -0.123 0.000 0.620 434 A CB -1.064 18.081 19.000 0.241 0.000 0.819 434 A HN 0.521 nan 8.150 nan 0.000 0.442 435 A N -0.173 122.636 122.820 -0.019 0.000 1.930 435 A HA -0.023 4.260 4.320 -0.062 0.000 0.217 435 A C 2.007 179.536 177.584 -0.092 0.000 1.175 435 A CA 1.481 53.501 52.037 -0.028 0.000 0.627 435 A CB -0.442 18.557 19.000 -0.002 0.000 0.815 435 A HN 0.400 nan 8.150 nan 0.000 0.443 436 I N 0.634 121.175 120.570 -0.047 0.000 2.226 436 I HA -0.236 3.896 4.170 -0.062 0.000 0.245 436 I C 2.032 178.161 176.117 0.022 0.000 1.100 436 I CA 1.470 62.802 61.300 0.053 0.000 1.374 436 I CB -1.779 36.302 38.000 0.135 0.000 1.057 436 I HN 0.463 nan 8.210 nan 0.000 0.413 437 N N 0.677 119.267 118.700 -0.184 0.000 2.069 437 N HA -0.178 4.525 4.740 -0.062 0.000 0.191 437 N C 1.998 177.423 175.510 -0.140 0.000 1.031 437 N CA 0.971 53.837 53.050 -0.306 0.000 0.852 437 N CB -0.061 37.725 38.487 -1.169 0.000 1.018 437 N HN 0.249 nan 8.380 nan 0.000 0.423 438 L N 0.574 121.730 121.223 -0.112 0.000 2.027 438 L HA -0.191 4.112 4.340 -0.062 0.000 0.206 438 L C 2.631 179.487 176.870 -0.024 0.000 1.074 438 L CA 1.094 55.953 54.840 0.031 0.000 0.745 438 L CB -0.411 41.714 42.059 0.111 0.000 0.898 438 L HN 0.182 nan 8.230 nan 0.000 0.433 439 Q N 0.231 119.941 119.800 -0.150 0.000 2.135 439 Q HA -0.249 4.054 4.340 -0.062 0.000 0.204 439 Q C 2.208 178.181 176.000 -0.044 0.000 0.981 439 Q CA 1.575 57.175 55.803 -0.337 0.000 0.856 439 Q CB -0.065 28.079 28.738 -0.989 0.000 0.902 439 Q HN 0.114 nan 8.270 nan 0.000 0.425 440 R N -1.012 119.598 120.500 0.183 0.000 2.148 440 R HA -0.020 4.282 4.340 -0.062 0.000 0.227 440 R C 2.032 178.485 176.300 0.255 0.000 1.103 440 R CA 1.395 57.800 56.100 0.509 0.000 0.983 440 R CB -0.872 29.763 30.300 0.558 0.000 0.874 440 R HN 0.406 nan 8.270 nan 0.000 0.451 441 C N -0.140 119.071 119.300 -0.147 0.000 2.432 441 C HA -0.044 4.378 4.460 -0.062 0.000 0.277 441 C C 2.473 177.409 174.990 -0.089 0.000 1.249 441 C CA 1.040 59.710 59.018 -0.580 0.000 1.725 441 C CB -0.771 26.730 27.740 -0.399 0.000 2.028 441 C HN 0.518 nan 8.230 nan 0.000 0.477 442 R N 0.528 121.100 120.500 0.121 0.000 2.075 442 R HA -0.120 4.183 4.340 -0.062 0.000 0.232 442 R C 1.906 178.406 176.300 0.333 0.000 1.126 442 R CA 1.730 57.987 56.100 0.262 0.000 0.963 442 R CB -0.522 29.994 30.300 0.361 0.000 0.858 442 R HN 0.519 nan 8.270 nan 0.000 0.435 443 D N 0.362 121.038 120.400 0.460 0.000 2.123 443 D HA -0.189 4.414 4.640 -0.062 0.000 0.196 443 D C 1.378 177.962 176.300 0.473 0.000 0.992 443 D CA 1.385 55.691 54.000 0.510 0.000 0.833 443 D CB -0.085 41.157 40.800 0.737 0.000 0.954 443 D HN 0.384 nan 8.370 nan 0.000 0.455 444 H N -1.271 117.978 119.070 0.299 0.000 2.547 444 H HA 0.206 4.725 4.556 -0.062 0.000 0.266 444 H C 1.030 176.394 175.328 0.060 0.000 0.988 444 H CA 0.368 56.579 56.048 0.271 0.000 1.147 444 H CB 0.246 30.262 29.762 0.424 0.000 1.365 444 H HN 0.305 nan 8.280 nan 0.000 0.589 445 G N 1.658 110.438 108.800 -0.034 0.000 2.246 445 G HA2 -0.262 3.661 3.960 -0.062 0.000 0.273 445 G HA3 -0.262 3.661 3.960 -0.062 0.000 0.273 445 G C 0.202 175.001 174.900 -0.169 0.000 1.055 445 G CA -0.149 44.627 45.100 -0.540 0.000 0.851 445 G HN 0.110 nan 8.290 nan 0.000 0.500 446 M N 0.037 119.641 119.600 0.006 0.000 2.219 446 M HA 0.236 4.678 4.480 -0.062 0.000 0.353 446 M C -1.675 174.718 176.300 0.154 0.000 1.304 446 M CA -2.011 53.357 55.300 0.114 0.000 1.115 446 M CB 0.044 32.649 32.600 0.007 0.000 1.664 446 M HN -0.014 nan 8.290 nan 0.000 0.459 447 P HA 0.179 nan 4.420 nan 0.000 0.272 447 P C 0.249 177.620 177.300 0.118 0.000 1.240 447 P CA -0.163 62.943 63.100 0.009 0.000 0.791 447 P CB 0.527 32.018 31.700 -0.348 0.000 0.978 448 G N -0.330 108.482 108.800 0.021 0.000 2.588 448 G HA2 -0.035 3.888 3.960 -0.062 0.000 0.278 448 G HA3 -0.035 3.888 3.960 -0.062 0.000 0.278 448 G C 0.316 175.335 174.900 0.198 0.000 1.307 448 G CA -0.084 45.072 45.100 0.093 0.000 1.016 448 G HN 0.460 nan 8.290 nan 0.000 0.503 449 Y N 0.260 120.596 120.300 0.061 0.000 2.081 449 Y HA -0.218 4.295 4.550 -0.062 0.000 0.280 449 Y C 2.631 178.587 175.900 0.094 0.000 1.163 449 Y CA 2.522 60.676 58.100 0.090 0.000 1.135 449 Y CB -0.125 38.320 38.460 -0.026 0.000 0.970 449 Y HN 0.406 nan 8.280 nan 0.000 0.498 450 N N -0.520 118.137 118.700 -0.073 0.000 2.309 450 N HA -0.144 4.559 4.740 -0.062 0.000 0.182 450 N C 2.055 177.484 175.510 -0.135 0.000 1.018 450 N CA 1.226 54.172 53.050 -0.173 0.000 0.876 450 N CB -0.382 38.074 38.487 -0.053 0.000 0.972 450 N HN 0.325 nan 8.380 nan 0.000 0.434 451 S N -0.768 114.847 115.700 -0.141 0.000 2.383 451 S HA -0.045 4.388 4.470 -0.062 0.000 0.227 451 S C 1.493 175.923 174.600 -0.284 0.000 1.026 451 S CA 0.741 58.790 58.200 -0.251 0.000 0.981 451 S CB -0.132 62.837 63.200 -0.384 0.000 0.818 451 S HN 0.466 nan 8.310 nan 0.000 0.472 452 W N 1.459 122.744 121.300 -0.026 0.000 2.518 452 W HA 0.152 4.776 4.660 -0.060 0.000 0.273 452 W C 2.461 178.997 176.519 0.029 0.000 1.247 452 W CA -0.298 57.062 57.345 0.024 0.000 1.288 452 W CB 0.019 29.480 29.460 0.002 0.000 1.107 452 W HN 0.073 nan 8.180 nan 0.000 0.586 453 R N 0.104 120.622 120.500 0.030 0.000 2.073 453 R HA -0.074 4.229 4.340 -0.062 0.000 0.234 453 R C 2.340 178.667 176.300 0.044 0.000 1.134 453 R CA 1.572 57.638 56.100 -0.056 0.000 0.952 453 R CB -1.515 28.619 30.300 -0.276 0.000 0.850 453 R HN 0.334 nan 8.270 nan 0.000 0.433 454 G N 0.531 109.347 108.800 0.027 0.000 2.446 454 G HA2 -0.306 3.617 3.960 -0.062 0.000 0.217 454 G HA3 -0.306 3.617 3.960 -0.062 0.000 0.217 454 G C 1.392 176.358 174.900 0.110 0.000 1.168 454 G CA 0.567 45.692 45.100 0.041 0.000 0.771 454 G HN 0.318 nan 8.290 nan 0.000 0.551 455 F N 1.104 121.062 119.950 0.014 0.000 2.147 455 F HA -0.180 4.309 4.527 -0.063 0.000 0.301 455 F C 2.199 178.073 175.800 0.124 0.000 1.084 455 F CA 1.449 59.496 58.000 0.077 0.000 1.268 455 F CB -0.199 38.908 39.000 0.178 0.000 1.009 455 F HN 0.175 nan 8.300 nan 0.000 0.486 456 c N 0.664 119.392 118.600 0.212 0.000 2.697 456 c HA 0.417 4.950 4.570 -0.062 0.000 0.267 456 c C 1.656 175.813 174.090 0.113 0.000 1.278 456 c CA 0.520 56.925 56.329 0.127 0.000 1.708 456 c CB -1.259 41.373 42.510 0.204 0.000 1.860 456 c HN 0.871 nan 8.230 nan 0.000 0.589 457 G N 1.308 110.144 108.800 0.060 0.000 2.225 457 G HA2 -0.228 3.695 3.960 -0.062 0.000 0.264 457 G HA3 -0.228 3.695 3.960 -0.062 0.000 0.264 457 G C -0.267 174.664 174.900 0.052 0.000 1.060 457 G CA 0.113 45.239 45.100 0.042 0.000 0.833 457 G HN 0.536 nan 8.290 nan 0.000 0.498 458 L N 0.290 121.543 121.223 0.051 0.000 2.322 458 L HA 0.710 5.012 4.340 -0.062 0.000 0.269 458 L C 1.335 178.211 176.870 0.009 0.000 1.012 458 L CA -0.661 54.202 54.840 0.038 0.000 0.815 458 L CB 1.736 43.821 42.059 0.043 0.000 1.295 458 L HN 0.374 nan 8.230 nan 0.000 0.438 459 S N 0.485 116.191 115.700 0.010 0.000 2.569 459 S HA 0.116 4.549 4.470 -0.062 0.000 0.274 459 S C -0.356 174.233 174.600 -0.018 0.000 1.353 459 S CA -0.483 57.719 58.200 0.003 0.000 1.023 459 S CB 0.407 63.616 63.200 0.015 0.000 0.876 459 S HN 0.618 nan 8.310 nan 0.000 0.540 460 Q N 1.765 121.557 119.800 -0.013 0.000 2.523 460 Q HA 0.360 4.663 4.340 -0.062 0.000 0.251 460 Q C -2.521 173.489 176.000 0.016 0.000 1.033 460 Q CA -1.909 53.880 55.803 -0.024 0.000 0.746 460 Q CB 1.449 30.168 28.738 -0.032 0.000 1.189 460 Q HN 0.589 nan 8.270 nan 0.000 0.508 461 P HA -0.006 nan 4.420 nan 0.000 0.268 461 P C -0.271 177.063 177.300 0.057 0.000 1.204 461 P CA -0.092 63.045 63.100 0.062 0.000 0.768 461 P CB 1.260 33.016 31.700 0.093 0.000 0.842 462 K N 0.577 121.001 120.400 0.040 0.000 2.380 462 K HA 0.136 4.419 4.320 -0.062 0.000 0.198 462 K C 1.012 177.629 176.600 0.029 0.000 1.070 462 K CA 0.565 56.874 56.287 0.036 0.000 1.040 462 K CB 0.487 33.006 32.500 0.032 0.000 0.903 462 K HN 0.621 nan 8.250 nan 0.000 0.549 463 T N -2.605 111.965 114.554 0.026 0.000 2.926 463 T HA 0.339 4.652 4.350 -0.062 0.000 0.289 463 T C 1.180 175.888 174.700 0.013 0.000 1.054 463 T CA -0.859 61.251 62.100 0.017 0.000 1.015 463 T CB 1.513 70.392 68.868 0.018 0.000 1.167 463 T HN -0.125 nan 8.240 nan 0.000 0.526 464 L N 0.283 121.509 121.223 0.005 0.000 1.990 464 L HA -0.104 4.199 4.340 -0.062 0.000 0.213 464 L C 2.533 179.407 176.870 0.006 0.000 1.072 464 L CA 2.084 56.924 54.840 0.001 0.000 0.755 464 L CB -0.477 41.582 42.059 -0.001 0.000 0.889 464 L HN 0.808 nan 8.230 nan 0.000 0.432 465 K N 0.017 120.423 120.400 0.009 0.000 2.211 465 K HA -0.077 4.206 4.320 -0.062 0.000 0.203 465 K C 1.766 178.375 176.600 0.016 0.000 1.050 465 K CA 1.210 57.504 56.287 0.011 0.000 0.945 465 K CB -0.499 32.008 32.500 0.011 0.000 0.732 465 K HN 0.419 nan 8.250 nan 0.000 0.451 466 G N 0.864 109.676 108.800 0.020 0.000 2.464 466 G HA2 -0.231 3.692 3.960 -0.062 0.000 0.214 466 G HA3 -0.231 3.692 3.960 -0.062 0.000 0.214 466 G C 1.334 176.257 174.900 0.038 0.000 1.218 466 G CA 0.794 45.912 45.100 0.029 0.000 0.794 466 G HN 0.294 nan 8.290 nan 0.000 0.542 467 L N 0.617 121.862 121.223 0.038 0.000 1.997 467 L HA -0.173 4.130 4.340 -0.062 0.000 0.216 467 L C 2.978 179.859 176.870 0.019 0.000 1.074 467 L CA 2.359 57.220 54.840 0.035 0.000 0.763 467 L CB -0.967 41.095 42.059 0.005 0.000 0.890 467 L HN 0.381 nan 8.230 nan 0.000 0.434 468 Q N -1.496 118.310 119.800 0.010 0.000 2.029 468 Q HA -0.285 4.018 4.340 -0.062 0.000 0.209 468 Q C 2.014 178.021 176.000 0.012 0.000 0.999 468 Q CA 3.048 58.855 55.803 0.005 0.000 0.857 468 Q CB -0.406 28.335 28.738 0.005 0.000 0.926 468 Q HN 0.578 nan 8.270 nan 0.000 0.415 469 T N 0.071 114.636 114.554 0.017 0.000 2.699 469 T HA -0.148 4.165 4.350 -0.062 0.000 0.268 469 T C 1.870 176.586 174.700 0.027 0.000 1.036 469 T CA 1.473 63.585 62.100 0.020 0.000 1.147 469 T CB -0.266 68.615 68.868 0.021 0.000 0.862 469 T HN 0.067 nan 8.240 nan 0.000 0.446 470 V N 0.818 120.755 119.914 0.040 0.000 2.379 470 V HA -0.036 4.047 4.120 -0.062 0.000 0.245 470 V C 2.241 178.363 176.094 0.046 0.000 1.044 470 V CA 1.188 63.523 62.300 0.058 0.000 1.036 470 V CB -0.410 31.474 31.823 0.102 0.000 0.664 470 V HN 0.316 nan 8.190 nan 0.000 0.453 471 L N -0.498 120.740 121.223 0.026 0.000 2.418 471 L HA 0.138 4.441 4.340 -0.062 0.000 0.218 471 L C 1.306 178.175 176.870 -0.002 0.000 1.125 471 L CA 0.859 55.700 54.840 0.001 0.000 0.835 471 L CB -1.079 40.964 42.059 -0.028 0.000 0.953 471 L HN 0.370 nan 8.230 nan 0.000 0.454 472 K N 0.690 121.093 120.400 0.004 0.000 3.077 472 K HA -0.236 4.047 4.320 -0.062 0.000 0.264 472 K C 0.002 176.600 176.600 -0.004 0.000 1.008 472 K CA 0.540 56.828 56.287 0.002 0.000 0.740 472 K CB -1.425 31.077 32.500 0.003 0.000 1.273 472 K HN 0.325 nan 8.250 nan 0.000 0.477 473 N N 0.199 118.895 118.700 -0.007 0.000 2.578 473 N HA 0.149 4.852 4.740 -0.062 0.000 0.282 473 N C 0.052 175.557 175.510 -0.009 0.000 1.119 473 N CA -0.550 52.495 53.050 -0.010 0.000 0.948 473 N CB 1.400 39.877 38.487 -0.016 0.000 1.546 473 N HN -0.021 nan 8.380 nan 0.000 0.525 474 K N 2.296 122.693 120.400 -0.005 0.000 2.031 474 K HA 0.145 4.427 4.320 -0.062 0.000 0.205 474 K C 1.595 178.193 176.600 -0.004 0.000 1.049 474 K CA 1.101 57.386 56.287 -0.003 0.000 0.939 474 K CB 0.206 32.706 32.500 -0.001 0.000 0.717 474 K HN 0.542 nan 8.250 nan 0.000 0.438 475 I N 0.958 121.526 120.570 -0.003 0.000 2.252 475 I HA -0.268 3.865 4.170 -0.062 0.000 0.245 475 I C 2.289 178.404 176.117 -0.003 0.000 1.102 475 I CA 0.606 61.905 61.300 -0.001 0.000 1.385 475 I CB -0.217 37.784 38.000 0.001 0.000 1.064 475 I HN 0.135 nan 8.210 nan 0.000 0.414 476 L N 1.403 122.621 121.223 -0.009 0.000 2.017 476 L HA -0.121 4.182 4.340 -0.062 0.000 0.208 476 L C 2.579 179.437 176.870 -0.021 0.000 1.073 476 L CA 2.133 56.964 54.840 -0.015 0.000 0.745 476 L CB -0.918 41.124 42.059 -0.028 0.000 0.894 476 L HN 0.187 nan 8.230 nan 0.000 0.432 477 A N -0.479 122.327 122.820 -0.024 0.000 1.908 477 A HA -0.289 3.994 4.320 -0.062 0.000 0.218 477 A C 2.476 180.051 177.584 -0.015 0.000 1.181 477 A CA 2.107 54.128 52.037 -0.027 0.000 0.627 477 A CB -0.661 18.328 19.000 -0.019 0.000 0.818 477 A HN 0.548 nan 8.150 nan 0.000 0.445 478 K N -0.198 120.198 120.400 -0.008 0.000 2.057 478 K HA -0.134 4.149 4.320 -0.062 0.000 0.206 478 K C 1.992 178.593 176.600 0.001 0.000 1.050 478 K CA 1.586 57.871 56.287 -0.004 0.000 0.935 478 K CB -0.164 32.334 32.500 -0.002 0.000 0.715 478 K HN 0.438 nan 8.250 nan 0.000 0.439 479 K N 0.269 120.673 120.400 0.006 0.000 2.057 479 K HA -0.119 4.164 4.320 -0.062 0.000 0.206 479 K C 2.036 178.656 176.600 0.034 0.000 1.050 479 K CA 0.950 57.245 56.287 0.014 0.000 0.935 479 K CB -0.096 32.415 32.500 0.019 0.000 0.715 479 K HN 0.050 nan 8.250 nan 0.000 0.439 480 L N 0.855 122.104 121.223 0.044 0.000 2.046 480 L HA -0.132 4.171 4.340 -0.062 0.000 0.208 480 L C 2.175 179.113 176.870 0.113 0.000 1.077 480 L CA 1.661 56.566 54.840 0.108 0.000 0.747 480 L CB -0.511 41.552 42.059 0.008 0.000 0.896 480 L HN 0.252 nan 8.230 nan 0.000 0.432 481 M N -0.910 118.707 119.600 0.029 0.000 2.132 481 M HA -0.167 4.276 4.480 -0.062 0.000 0.263 481 M C 1.810 178.094 176.300 -0.027 0.000 1.065 481 M CA 1.356 56.654 55.300 -0.005 0.000 1.122 481 M CB -1.195 31.390 32.600 -0.025 0.000 1.365 481 M HN 0.201 nan 8.290 nan 0.000 0.411 482 D N 0.135 120.523 120.400 -0.020 0.000 2.218 482 D HA -0.081 4.521 4.640 -0.062 0.000 0.204 482 D C 2.190 178.454 176.300 -0.060 0.000 0.976 482 D CA 0.981 54.959 54.000 -0.037 0.000 0.853 482 D CB -0.036 40.751 40.800 -0.022 0.000 0.939 482 D HN 0.346 nan 8.370 nan 0.000 0.481 483 L N -1.223 119.963 121.223 -0.061 0.000 2.253 483 L HA -0.034 4.269 4.340 -0.062 0.000 0.205 483 L C 1.790 178.495 176.870 -0.274 0.000 1.078 483 L CA 0.562 55.298 54.840 -0.173 0.000 0.805 483 L CB -0.016 41.902 42.059 -0.235 0.000 0.963 483 L HN -0.003 nan 8.230 nan 0.000 0.459 484 Y N -0.628 119.613 120.300 -0.097 0.000 2.509 484 Y HA 0.052 4.565 4.550 -0.062 0.000 0.270 484 Y C 1.018 176.760 175.900 -0.263 0.000 1.103 484 Y CA -0.355 57.672 58.100 -0.121 0.000 1.278 484 Y CB 0.439 38.845 38.460 -0.090 0.000 1.087 484 Y HN -0.059 nan 8.280 nan 0.000 0.542 485 K N 0.213 120.487 120.400 -0.209 0.000 3.426 485 K HA -0.235 4.048 4.320 -0.062 0.000 0.315 485 K C -0.022 176.224 176.600 -0.590 0.000 1.293 485 K CA 1.384 57.320 56.287 -0.585 0.000 0.955 485 K CB -2.162 29.542 32.500 -1.327 0.000 1.238 485 K HN 0.395 nan 8.250 nan 0.000 0.441 486 T N -1.489 112.922 114.554 -0.239 0.000 3.841 486 T HA 0.323 4.636 4.350 -0.062 0.000 0.428 486 T C -2.663 172.022 174.700 -0.026 0.000 1.447 486 T CA -0.727 61.312 62.100 -0.101 0.000 1.135 486 T CB 1.526 70.377 68.868 -0.028 0.000 1.389 486 T HN -0.267 nan 8.240 nan 0.000 0.461 487 P HA -0.005 nan 4.420 nan 0.000 0.223 487 P C 0.879 178.217 177.300 0.064 0.000 1.144 487 P CA 0.780 63.894 63.100 0.024 0.000 0.783 487 P CB 0.182 31.938 31.700 0.093 0.000 0.771 488 D N -1.022 119.406 120.400 0.046 0.000 2.178 488 D HA -0.103 4.500 4.640 -0.062 0.000 0.201 488 D C 1.338 177.644 176.300 0.010 0.000 0.980 488 D CA 1.020 55.042 54.000 0.036 0.000 0.842 488 D CB -0.621 40.196 40.800 0.029 0.000 0.948 488 D HN 0.148 nan 8.370 nan 0.000 0.472 489 N N -0.012 118.690 118.700 0.005 0.000 2.422 489 N HA 0.079 4.782 4.740 -0.062 0.000 0.181 489 N C 0.327 175.790 175.510 -0.077 0.000 1.080 489 N CA -0.038 53.023 53.050 0.018 0.000 0.893 489 N CB 0.308 38.877 38.487 0.137 0.000 0.973 489 N HN 0.247 nan 8.380 nan 0.000 0.456 490 I N 1.903 122.263 120.570 -0.350 0.000 2.668 490 I HA -0.088 4.045 4.170 -0.062 0.000 0.285 490 I C 0.234 176.159 176.117 -0.320 0.000 1.168 490 I CA 0.213 61.005 61.300 -0.847 0.000 1.424 490 I CB 0.251 37.816 38.000 -0.726 0.000 1.377 490 I HN -0.060 nan 8.210 nan 0.000 0.560 491 D N 6.024 126.286 120.400 -0.232 0.000 2.455 491 D HA -0.046 4.557 4.640 -0.062 0.000 0.241 491 D C 1.133 177.462 176.300 0.048 0.000 1.138 491 D CA 0.007 54.026 54.000 0.032 0.000 0.877 491 D CB 1.513 42.410 40.800 0.161 0.000 1.187 491 D HN 0.453 nan 8.370 nan 0.000 0.451 492 I N 2.760 123.398 120.570 0.112 0.000 2.264 492 I HA -0.232 3.901 4.170 -0.062 0.000 0.248 492 I C 1.901 178.091 176.117 0.122 0.000 1.111 492 I CA 1.331 62.716 61.300 0.143 0.000 1.382 492 I CB -0.160 37.887 38.000 0.079 0.000 1.060 492 I HN 0.616 nan 8.210 nan 0.000 0.418 493 W N 0.867 122.162 121.300 -0.007 0.000 2.335 493 W HA -0.252 4.370 4.660 -0.063 0.000 0.311 493 W C 2.409 178.957 176.519 0.049 0.000 1.213 493 W CA 2.451 59.826 57.345 0.051 0.000 1.274 493 W CB -0.457 29.058 29.460 0.090 0.000 1.148 493 W HN 0.254 nan 8.180 nan 0.000 0.498 494 I N 0.035 120.554 120.570 -0.085 0.000 2.406 494 I HA 0.004 4.137 4.170 -0.062 0.000 0.249 494 I C 2.351 178.280 176.117 -0.314 0.000 1.122 494 I CA 1.643 62.739 61.300 -0.341 0.000 1.431 494 I CB -0.905 37.053 38.000 -0.070 0.000 1.087 494 I HN 0.092 nan 8.210 nan 0.000 0.424 495 G N 0.177 108.814 108.800 -0.271 0.000 2.421 495 G HA2 -0.231 3.692 3.960 -0.062 0.000 0.216 495 G HA3 -0.231 3.692 3.960 -0.062 0.000 0.216 495 G C 1.600 176.371 174.900 -0.215 0.000 1.171 495 G CA 0.712 45.535 45.100 -0.462 0.000 0.775 495 G HN 0.513 nan 8.290 nan 0.000 0.543 496 G N 0.594 109.381 108.800 -0.022 0.000 2.408 496 G HA2 -0.184 3.739 3.960 -0.062 0.000 0.217 496 G HA3 -0.184 3.739 3.960 -0.062 0.000 0.217 496 G C 1.641 176.494 174.900 -0.078 0.000 1.150 496 G CA 0.978 46.098 45.100 0.033 0.000 0.776 496 G HN 0.528 nan 8.290 nan 0.000 0.542 497 N N 0.428 118.999 118.700 -0.215 0.000 2.494 497 N HA 0.191 4.894 4.740 -0.062 0.000 0.182 497 N C 2.121 177.521 175.510 -0.183 0.000 1.076 497 N CA 0.570 53.481 53.050 -0.230 0.000 0.908 497 N CB 0.062 38.285 38.487 -0.441 0.000 0.967 497 N HN 0.326 nan 8.380 nan 0.000 0.449 498 A N 0.586 123.291 122.820 -0.191 0.000 2.123 498 A HA 0.014 4.297 4.320 -0.062 0.000 0.214 498 A C 0.592 178.120 177.584 -0.092 0.000 1.152 498 A CA 0.370 52.316 52.037 -0.152 0.000 0.728 498 A CB 0.032 18.915 19.000 -0.196 0.000 0.814 498 A HN 0.248 nan 8.150 nan 0.000 0.464 499 E N 1.312 121.476 120.200 -0.060 0.000 2.373 499 E HA 0.253 4.566 4.350 -0.062 0.000 0.267 499 E C -2.378 174.212 176.600 -0.018 0.000 1.032 499 E CA -1.987 54.406 56.400 -0.011 0.000 0.889 499 E CB 0.223 29.948 29.700 0.042 0.000 0.984 499 E HN 0.237 nan 8.360 nan 0.000 0.425 500 P HA -0.050 nan 4.420 nan 0.000 0.269 500 P C -0.470 176.822 177.300 -0.012 0.000 1.215 500 P CA 0.318 63.411 63.100 -0.012 0.000 0.780 500 P CB 0.477 32.174 31.700 -0.005 0.000 0.898 501 M N 1.196 120.784 119.600 -0.019 0.000 2.240 501 M HA 0.149 4.592 4.480 -0.062 0.000 0.333 501 M C 0.630 176.918 176.300 -0.020 0.000 1.110 501 M CA -0.537 54.747 55.300 -0.027 0.000 1.173 501 M CB 0.296 32.877 32.600 -0.031 0.000 1.458 501 M HN 0.150 nan 8.290 nan 0.000 0.458 502 V N -0.623 119.278 119.914 -0.022 0.000 3.003 502 V HA 0.253 4.335 4.120 -0.062 0.000 0.305 502 V C 0.227 176.309 176.094 -0.021 0.000 1.078 502 V CA -0.965 61.329 62.300 -0.010 0.000 1.083 502 V CB 0.749 32.575 31.823 0.006 0.000 1.039 502 V HN 0.911 nan 8.190 nan 0.000 0.481 503 E N 2.516 122.707 120.200 -0.015 0.000 2.558 503 E HA 0.003 4.316 4.350 -0.062 0.000 0.255 503 E C 0.334 176.914 176.600 -0.034 0.000 0.968 503 E CA 0.173 56.560 56.400 -0.022 0.000 0.939 503 E CB 0.091 29.781 29.700 -0.016 0.000 0.921 503 E HN 0.715 nan 8.360 nan 0.000 0.477 504 R N 0.864 121.337 120.500 -0.045 0.000 4.000 504 R HA -0.180 4.122 4.340 -0.062 0.000 0.362 504 R C 0.174 176.424 176.300 -0.083 0.000 1.183 504 R CA 1.044 57.106 56.100 -0.064 0.000 1.011 504 R CB -2.303 27.962 30.300 -0.058 0.000 1.501 504 R HN 0.649 nan 8.270 nan 0.000 0.553 505 G N -0.855 107.901 108.800 -0.074 0.000 3.016 505 G HA2 0.647 4.570 3.960 -0.062 0.000 0.270 505 G HA3 0.647 4.570 3.960 -0.062 0.000 0.270 505 G C 0.340 175.190 174.900 -0.083 0.000 1.352 505 G CA -0.576 44.469 45.100 -0.091 0.000 1.060 505 G HN 0.020 nan 8.290 nan 0.000 0.538 506 R N -0.644 119.802 120.500 -0.090 0.000 2.569 506 R HA 0.262 4.565 4.340 -0.062 0.000 0.422 506 R C -0.285 175.934 176.300 -0.135 0.000 0.980 506 R CA -0.020 56.056 56.100 -0.041 0.000 1.164 506 R CB 0.482 30.857 30.300 0.125 0.000 1.520 506 R HN 0.542 nan 8.270 nan 0.000 0.567 507 V N -3.916 115.878 119.914 -0.199 0.000 3.114 507 V HA 0.905 4.988 4.120 -0.062 0.000 0.308 507 V C 0.356 176.376 176.094 -0.124 0.000 1.168 507 V CA -1.044 61.113 62.300 -0.238 0.000 1.015 507 V CB 1.794 33.352 31.823 -0.441 0.000 1.050 507 V HN 0.058 nan 8.190 nan 0.000 0.433 508 G N 0.715 109.464 108.800 -0.085 0.000 2.535 508 G HA2 0.552 4.475 3.960 -0.062 0.000 0.282 508 G HA3 0.552 4.475 3.960 -0.062 0.000 0.282 508 G C -1.804 173.092 174.900 -0.008 0.000 1.350 508 G CA -0.876 44.206 45.100 -0.029 0.000 1.039 508 G HN 0.638 nan 8.290 nan 0.000 0.509 509 P HA -0.109 nan 4.420 nan 0.000 0.214 509 P C 2.148 179.483 177.300 0.059 0.000 1.163 509 P CA 0.459 63.603 63.100 0.075 0.000 0.883 509 P CB 0.070 31.822 31.700 0.087 0.000 0.788 510 L N -1.122 120.136 121.223 0.058 0.000 1.989 510 L HA -0.162 4.141 4.340 -0.062 0.000 0.211 510 L C 2.161 179.027 176.870 -0.007 0.000 1.071 510 L CA 1.984 56.857 54.840 0.055 0.000 0.749 510 L CB -1.616 40.504 42.059 0.102 0.000 0.890 510 L HN -0.142 nan 8.230 nan 0.000 0.431 511 L N -0.201 121.006 121.223 -0.026 0.000 2.046 511 L HA -0.121 4.182 4.340 -0.062 0.000 0.208 511 L C 2.682 179.471 176.870 -0.135 0.000 1.077 511 L CA 1.970 56.765 54.840 -0.075 0.000 0.747 511 L CB -1.636 40.363 42.059 -0.100 0.000 0.896 511 L HN 0.376 nan 8.230 nan 0.000 0.432 512 A N -1.553 121.185 122.820 -0.138 0.000 1.940 512 A HA -0.312 3.971 4.320 -0.062 0.000 0.219 512 A C 2.607 179.908 177.584 -0.472 0.000 1.176 512 A CA 1.903 53.839 52.037 -0.168 0.000 0.631 512 A CB -1.407 17.592 19.000 -0.002 0.000 0.814 512 A HN 0.606 nan 8.150 nan 0.000 0.446 513 c N -0.497 117.767 118.600 -0.561 0.000 2.462 513 c HA 0.005 4.538 4.570 -0.062 0.000 0.278 513 c C 2.607 176.315 174.090 -0.637 0.000 1.253 513 c CA 1.169 56.802 56.329 -1.160 0.000 1.713 513 c CB -1.536 40.607 42.510 -0.612 0.000 2.049 513 c HN 0.573 nan 8.230 nan 0.000 0.477 514 L N 0.543 121.659 121.223 -0.178 0.000 2.046 514 L HA -0.112 4.191 4.340 -0.062 0.000 0.208 514 L C 2.714 179.688 176.870 0.172 0.000 1.077 514 L CA 1.459 56.361 54.840 0.103 0.000 0.747 514 L CB -0.675 41.405 42.059 0.035 0.000 0.896 514 L HN 0.405 nan 8.230 nan 0.000 0.432 515 L N -0.480 120.787 121.223 0.075 0.000 2.005 515 L HA -0.106 4.197 4.340 -0.062 0.000 0.207 515 L C 2.757 179.788 176.870 0.268 0.000 1.072 515 L CA 1.448 56.433 54.840 0.241 0.000 0.744 515 L CB -1.282 40.854 42.059 0.128 0.000 0.895 515 L HN 0.296 nan 8.230 nan 0.000 0.433 516 G N -0.146 108.669 108.800 0.024 0.000 2.476 516 G HA2 -0.271 3.652 3.960 -0.062 0.000 0.218 516 G HA3 -0.271 3.652 3.960 -0.062 0.000 0.218 516 G C 1.742 176.759 174.900 0.195 0.000 1.164 516 G CA 0.709 45.870 45.100 0.101 0.000 0.768 516 G HN 0.266 nan 8.290 nan 0.000 0.560 517 R N -0.396 120.136 120.500 0.053 0.000 2.081 517 R HA -0.088 4.215 4.340 -0.062 0.000 0.235 517 R C 2.674 179.078 176.300 0.174 0.000 1.131 517 R CA 1.542 57.709 56.100 0.111 0.000 0.960 517 R CB -0.325 29.938 30.300 -0.062 0.000 0.856 517 R HN 0.397 nan 8.270 nan 0.000 0.436 518 Q N 0.261 120.210 119.800 0.247 0.000 2.050 518 Q HA -0.133 4.169 4.340 -0.062 0.000 0.202 518 Q C 1.617 177.551 176.000 -0.110 0.000 0.980 518 Q CA 1.753 57.582 55.803 0.044 0.000 0.840 518 Q CB -0.216 28.248 28.738 -0.456 0.000 0.898 518 Q HN 0.218 nan 8.270 nan 0.000 0.424 519 F N 0.599 120.583 119.950 0.057 0.000 2.234 519 F HA -0.106 4.384 4.527 -0.062 0.000 0.299 519 F C 2.459 178.424 175.800 0.276 0.000 1.087 519 F CA 1.384 59.479 58.000 0.158 0.000 1.340 519 F CB -0.402 38.610 39.000 0.021 0.000 1.031 519 F HN 0.272 nan 8.300 nan 0.000 0.500 520 Q N 0.734 120.752 119.800 0.364 0.000 2.084 520 Q HA -0.230 4.072 4.340 -0.062 0.000 0.202 520 Q C 1.948 178.050 176.000 0.169 0.000 0.978 520 Q CA 1.736 57.701 55.803 0.269 0.000 0.844 520 Q CB -0.267 28.608 28.738 0.227 0.000 0.898 520 Q HN 0.491 nan 8.270 nan 0.000 0.426 521 Q N 0.341 120.230 119.800 0.148 0.000 2.079 521 Q HA -0.108 4.195 4.340 -0.062 0.000 0.200 521 Q C 2.271 178.352 176.000 0.134 0.000 0.974 521 Q CA 1.690 57.565 55.803 0.120 0.000 0.840 521 Q CB -0.252 28.560 28.738 0.123 0.000 0.898 521 Q HN 0.642 nan 8.270 nan 0.000 0.430 522 I N -1.921 118.730 120.570 0.134 0.000 2.676 522 I HA -0.123 4.010 4.170 -0.062 0.000 0.259 522 I C 2.383 178.619 176.117 0.198 0.000 1.194 522 I CA 0.933 62.351 61.300 0.197 0.000 1.473 522 I CB -0.211 37.895 38.000 0.177 0.000 1.096 522 I HN 0.021 nan 8.210 nan 0.000 0.443 523 R N 1.530 122.015 120.500 -0.023 0.000 2.052 523 R HA -0.112 4.191 4.340 -0.062 0.000 0.226 523 R C 1.763 177.894 176.300 -0.283 0.000 1.145 523 R CA 1.894 57.608 56.100 -0.643 0.000 0.952 523 R CB -0.195 29.454 30.300 -1.085 0.000 0.847 523 R HN 0.258 nan 8.270 nan 0.000 0.431 524 D N -0.378 119.993 120.400 -0.047 0.000 2.218 524 D HA -0.079 4.524 4.640 -0.062 0.000 0.204 524 D C 1.354 177.788 176.300 0.223 0.000 0.976 524 D CA 1.447 55.513 54.000 0.111 0.000 0.853 524 D CB -0.220 40.618 40.800 0.062 0.000 0.939 524 D HN 0.539 nan 8.370 nan 0.000 0.481 525 G N -0.452 108.505 108.800 0.262 0.000 3.284 525 G HA2 -0.026 3.897 3.960 -0.062 0.000 0.236 525 G HA3 -0.026 3.897 3.960 -0.062 0.000 0.236 525 G C -0.127 175.130 174.900 0.596 0.000 1.158 525 G CA -0.272 45.062 45.100 0.388 0.000 0.774 525 G HN 0.005 nan 8.290 nan 0.000 0.545 526 D N 0.094 120.789 120.400 0.492 0.000 2.373 526 D HA 0.216 4.819 4.640 -0.062 0.000 0.227 526 D C 1.423 177.690 176.300 -0.055 0.000 1.091 526 D CA -0.750 53.428 54.000 0.296 0.000 0.840 526 D CB 1.283 42.350 40.800 0.445 0.000 1.060 526 D HN 0.067 nan 8.370 nan 0.000 0.502 527 R N 2.799 122.969 120.500 -0.551 0.000 2.148 527 R HA -0.035 4.267 4.340 -0.062 0.000 0.227 527 R C 0.677 176.529 176.300 -0.747 0.000 1.103 527 R CA 1.146 56.550 56.100 -1.160 0.000 0.983 527 R CB -0.027 29.599 30.300 -1.124 0.000 0.874 527 R HN 0.376 nan 8.270 nan 0.000 0.451 528 F N -0.395 119.404 119.950 -0.252 0.000 2.639 528 F HA 0.156 4.642 4.527 -0.067 0.000 0.300 528 F C 0.383 176.204 175.800 0.036 0.000 1.109 528 F CA -0.753 57.168 58.000 -0.131 0.000 1.335 528 F CB 0.004 38.910 39.000 -0.156 0.000 1.014 528 F HN 0.097 nan 8.300 nan 0.000 0.537 529 W N 3.091 124.408 121.300 0.028 0.000 2.295 529 W HA -0.137 4.503 4.660 -0.033 0.000 0.335 529 W C 1.362 177.932 176.519 0.086 0.000 1.351 529 W CA -0.563 56.813 57.345 0.053 0.000 1.273 529 W CB 0.415 29.810 29.460 -0.107 0.000 1.214 529 W HN 0.525 nan 8.180 nan 0.000 0.563 530 W N 4.721 125.701 121.300 -0.533 0.000 2.341 530 W HA -0.227 4.429 4.660 -0.006 0.000 0.283 530 W C 0.547 177.069 176.519 0.005 0.000 1.215 530 W CA 1.561 58.830 57.345 -0.126 0.000 1.211 530 W CB -0.712 28.590 29.460 -0.264 0.000 1.131 530 W HN 0.478 nan 8.180 nan 0.000 0.552 531 E N 0.505 120.102 120.200 -1.006 0.000 2.474 531 E HA -0.071 4.242 4.350 -0.062 0.000 0.194 531 E C 0.169 176.759 176.600 -0.016 0.000 1.041 531 E CA -0.258 55.710 56.400 -0.719 0.000 0.874 531 E CB -0.243 28.940 29.700 -0.862 0.000 0.914 531 E HN 0.012 nan 8.360 nan 0.000 0.498 532 N N 2.445 121.221 118.700 0.127 0.000 2.438 532 N HA 0.025 4.728 4.740 -0.062 0.000 0.267 532 N C -2.655 172.903 175.510 0.080 0.000 1.222 532 N CA -1.711 51.475 53.050 0.227 0.000 0.930 532 N CB 0.555 39.148 38.487 0.177 0.000 1.083 532 N HN -0.237 nan 8.380 nan 0.000 0.476 533 P HA 0.028 nan 4.420 nan 0.000 0.259 533 P C 0.674 177.962 177.300 -0.019 0.000 1.163 533 P CA 0.964 64.078 63.100 0.022 0.000 0.760 533 P CB 0.351 32.060 31.700 0.015 0.000 0.762 534 G N 1.332 110.116 108.800 -0.027 0.000 2.234 534 G HA2 -0.289 3.634 3.960 -0.062 0.000 0.235 534 G HA3 -0.289 3.634 3.960 -0.062 0.000 0.235 534 G C 0.962 175.793 174.900 -0.115 0.000 0.997 534 G CA 0.173 45.231 45.100 -0.069 0.000 0.623 534 G HN 0.405 nan 8.290 nan 0.000 0.514 535 V N -0.255 119.591 119.914 -0.114 0.000 2.346 535 V HA 0.355 4.438 4.120 -0.062 0.000 0.244 535 V C 1.253 177.112 176.094 -0.393 0.000 1.037 535 V CA 1.916 64.078 62.300 -0.230 0.000 1.029 535 V CB -0.329 31.403 31.823 -0.152 0.000 0.663 535 V HN 0.296 nan 8.190 nan 0.000 0.454 536 F N -0.716 119.251 119.950 0.029 0.000 2.611 536 F HA 0.510 5.049 4.527 0.019 0.000 0.324 536 F C 0.640 176.409 175.800 -0.050 0.000 1.061 536 F CA -0.770 57.232 58.000 0.003 0.000 0.954 536 F CB 1.538 40.586 39.000 0.080 0.000 1.301 536 F HN -0.096 nan 8.300 nan 0.000 0.482 537 T N -2.608 111.999 114.554 0.088 0.000 2.874 537 T HA 0.242 4.555 4.350 -0.062 0.000 0.281 537 T C 0.814 175.528 174.700 0.024 0.000 0.994 537 T CA -0.527 61.577 62.100 0.006 0.000 1.015 537 T CB 1.222 70.050 68.868 -0.066 0.000 1.028 537 T HN 0.709 nan 8.240 nan 0.000 0.523 538 E N 0.224 120.433 120.200 0.015 0.000 2.130 538 E HA -0.183 4.130 4.350 -0.062 0.000 0.196 538 E C 2.060 178.669 176.600 0.015 0.000 0.998 538 E CA 1.325 57.741 56.400 0.026 0.000 0.806 538 E CB -0.064 29.646 29.700 0.018 0.000 0.738 538 E HN 0.676 nan 8.360 nan 0.000 0.459 539 K N 0.291 120.678 120.400 -0.023 0.000 2.155 539 K HA -0.134 4.149 4.320 -0.062 0.000 0.203 539 K C 2.093 178.647 176.600 -0.078 0.000 1.052 539 K CA 0.937 57.203 56.287 -0.034 0.000 0.948 539 K CB 0.169 32.642 32.500 -0.046 0.000 0.728 539 K HN 0.099 nan 8.250 nan 0.000 0.448 540 Q N -0.256 119.431 119.800 -0.189 0.000 2.083 540 Q HA -0.068 4.235 4.340 -0.062 0.000 0.198 540 Q C 2.036 177.993 176.000 -0.070 0.000 0.969 540 Q CA 1.096 56.667 55.803 -0.388 0.000 0.838 540 Q CB 0.089 28.434 28.738 -0.655 0.000 0.900 540 Q HN 0.192 nan 8.270 nan 0.000 0.436 541 R N 0.718 121.241 120.500 0.039 0.000 2.096 541 R HA -0.143 4.160 4.340 -0.062 0.000 0.235 541 R C 1.841 178.248 176.300 0.180 0.000 1.127 541 R CA 1.231 57.442 56.100 0.185 0.000 0.968 541 R CB -0.210 30.232 30.300 0.236 0.000 0.861 541 R HN 0.341 nan 8.270 nan 0.000 0.440 542 D N -0.052 120.415 120.400 0.110 0.000 2.144 542 D HA -0.123 4.480 4.640 -0.062 0.000 0.199 542 D C 1.795 178.149 176.300 0.091 0.000 0.984 542 D CA 1.159 55.218 54.000 0.097 0.000 0.834 542 D CB 0.188 41.027 40.800 0.065 0.000 0.955 542 D HN 0.079 nan 8.370 nan 0.000 0.465 543 S N -0.531 115.231 115.700 0.103 0.000 2.414 543 S HA -0.001 4.432 4.470 -0.062 0.000 0.227 543 S C 2.261 176.915 174.600 0.091 0.000 1.022 543 S CA 0.198 58.476 58.200 0.131 0.000 0.958 543 S CB -0.088 63.270 63.200 0.263 0.000 0.797 543 S HN 0.230 nan 8.310 nan 0.000 0.493 544 L N 1.746 123.008 121.223 0.066 0.000 2.201 544 L HA -0.083 4.220 4.340 -0.062 0.000 0.212 544 L C 2.590 179.363 176.870 -0.162 0.000 1.105 544 L CA 1.138 55.927 54.840 -0.085 0.000 0.775 544 L CB -0.488 41.427 42.059 -0.239 0.000 0.913 544 L HN 0.540 nan 8.230 nan 0.000 0.440 545 Q N -0.082 119.682 119.800 -0.061 0.000 2.541 545 Q HA -0.167 4.136 4.340 -0.062 0.000 0.215 545 Q C 1.259 177.239 176.000 -0.034 0.000 0.977 545 Q CA 0.849 56.623 55.803 -0.047 0.000 0.934 545 Q CB -0.237 28.558 28.738 0.095 0.000 0.988 545 Q HN 0.450 nan 8.270 nan 0.000 0.521 546 K N 1.322 121.706 120.400 -0.026 0.000 2.374 546 K HA 0.116 4.399 4.320 -0.062 0.000 0.196 546 K C 0.550 177.131 176.600 -0.032 0.000 1.023 546 K CA 0.003 56.280 56.287 -0.017 0.000 1.103 546 K CB 0.766 33.267 32.500 0.001 0.000 0.848 546 K HN 0.170 nan 8.250 nan 0.000 0.528 547 V N -0.187 119.697 119.914 -0.050 0.000 2.924 547 V HA 0.304 4.387 4.120 -0.062 0.000 0.305 547 V C -0.001 176.066 176.094 -0.045 0.000 1.073 547 V CA -0.555 61.742 62.300 -0.005 0.000 1.098 547 V CB 1.306 33.172 31.823 0.071 0.000 1.000 547 V HN 0.210 nan 8.190 nan 0.000 0.484 548 S N 2.078 117.787 115.700 0.016 0.000 2.565 548 S HA 0.518 4.951 4.470 -0.062 0.000 0.269 548 S C -0.224 174.403 174.600 0.046 0.000 1.153 548 S CA -0.419 57.757 58.200 -0.041 0.000 0.835 548 S CB 1.229 64.389 63.200 -0.066 0.000 1.122 548 S HN 0.810 nan 8.310 nan 0.000 0.462 549 F N 2.120 121.971 119.950 -0.165 0.000 2.234 549 F HA 0.017 4.510 4.527 -0.056 0.000 0.299 549 F C 2.451 178.194 175.800 -0.095 0.000 1.087 549 F CA 1.965 59.904 58.000 -0.102 0.000 1.340 549 F CB -0.326 38.462 39.000 -0.354 0.000 1.031 549 F HN 0.678 nan 8.300 nan 0.000 0.500 550 S N 0.142 115.834 115.700 -0.014 0.000 2.359 550 S HA -0.279 4.154 4.470 -0.062 0.000 0.224 550 S C 1.997 176.538 174.600 -0.099 0.000 1.035 550 S CA 1.590 59.754 58.200 -0.061 0.000 1.018 550 S CB -0.418 62.719 63.200 -0.105 0.000 0.876 550 S HN 0.278 nan 8.310 nan 0.000 0.448 551 R N 1.270 121.712 120.500 -0.097 0.000 2.081 551 R HA 0.011 4.314 4.340 -0.062 0.000 0.235 551 R C 2.146 178.346 176.300 -0.168 0.000 1.131 551 R CA 1.105 57.143 56.100 -0.104 0.000 0.960 551 R CB -0.955 29.301 30.300 -0.075 0.000 0.856 551 R HN 0.403 nan 8.270 nan 0.000 0.436 552 L N -0.081 120.997 121.223 -0.242 0.000 2.042 552 L HA -0.171 4.132 4.340 -0.062 0.000 0.210 552 L C 1.833 178.488 176.870 -0.359 0.000 1.076 552 L CA 1.610 56.214 54.840 -0.393 0.000 0.749 552 L CB -0.357 41.325 42.059 -0.628 0.000 0.893 552 L HN 0.219 nan 8.230 nan 0.000 0.432 553 I N -0.808 119.564 120.570 -0.331 0.000 2.142 553 I HA -0.330 3.803 4.170 -0.062 0.000 0.240 553 I C 2.695 178.730 176.117 -0.136 0.000 1.078 553 I CA 1.390 62.568 61.300 -0.203 0.000 1.343 553 I CB -1.698 36.252 38.000 -0.084 0.000 1.046 553 I HN 0.401 nan 8.210 nan 0.000 0.405 554 c N 1.052 119.592 118.600 -0.101 0.000 2.391 554 c HA -0.221 4.312 4.570 -0.062 0.000 0.276 554 c C 2.370 176.410 174.090 -0.082 0.000 1.217 554 c CA 1.057 57.347 56.329 -0.065 0.000 1.766 554 c CB -1.093 41.386 42.510 -0.052 0.000 2.046 554 c HN 0.514 nan 8.230 nan 0.000 0.475 555 D N -0.035 120.292 120.400 -0.121 0.000 2.277 555 D HA -0.019 4.584 4.640 -0.062 0.000 0.208 555 D C 1.204 177.417 176.300 -0.145 0.000 0.962 555 D CA 0.901 54.826 54.000 -0.125 0.000 0.865 555 D CB -0.424 40.285 40.800 -0.152 0.000 0.939 555 D HN 0.578 nan 8.370 nan 0.000 0.510 556 N N 0.069 118.663 118.700 -0.177 0.000 2.291 556 N HA 0.047 4.750 4.740 -0.062 0.000 0.244 556 N C -0.067 175.304 175.510 -0.232 0.000 1.216 556 N CA 0.152 53.082 53.050 -0.200 0.000 0.879 556 N CB 1.670 40.028 38.487 -0.216 0.000 1.167 556 N HN 0.179 nan 8.380 nan 0.000 0.515 557 T N -3.537 110.878 114.554 -0.231 0.000 2.731 557 T HA 0.331 4.644 4.350 -0.062 0.000 0.300 557 T C -0.287 174.264 174.700 -0.247 0.000 1.283 557 T CA -0.543 61.387 62.100 -0.284 0.000 1.005 557 T CB 1.524 70.287 68.868 -0.175 0.000 1.420 557 T HN 0.076 nan 8.240 nan 0.000 0.503 558 H N -0.554 118.445 119.070 -0.118 0.000 2.488 558 H HA 0.473 4.993 4.556 -0.061 0.000 0.294 558 H C -0.096 175.183 175.328 -0.082 0.000 1.088 558 H CA -0.496 55.490 56.048 -0.103 0.000 1.086 558 H CB -0.050 29.626 29.762 -0.144 0.000 1.569 558 H HN 0.302 nan 8.280 nan 0.000 0.548 559 I N 1.397 121.984 120.570 0.028 0.000 2.395 559 I HA 0.007 4.140 4.170 -0.062 0.000 0.289 559 I C 1.253 177.415 176.117 0.075 0.000 1.023 559 I CA 0.068 61.391 61.300 0.038 0.000 1.350 559 I CB 1.621 39.643 38.000 0.036 0.000 1.409 559 I HN 0.303 nan 8.210 nan 0.000 0.507 560 T N 1.184 115.803 114.554 0.107 0.000 2.971 560 T HA 0.236 4.549 4.350 -0.062 0.000 0.252 560 T C 0.558 175.350 174.700 0.154 0.000 1.022 560 T CA -0.151 62.013 62.100 0.106 0.000 0.980 560 T CB 0.274 69.194 68.868 0.086 0.000 1.044 560 T HN 0.283 nan 8.240 nan 0.000 0.501 561 K N 2.566 123.117 120.400 0.252 0.000 2.358 561 K HA 0.655 4.937 4.320 -0.062 0.000 0.260 561 K C -0.688 176.213 176.600 0.502 0.000 0.956 561 K CA -0.547 55.956 56.287 0.361 0.000 0.834 561 K CB 2.464 35.238 32.500 0.456 0.000 1.102 561 K HN 0.316 nan 8.250 nan 0.000 0.431 562 V N -0.200 119.902 119.914 0.313 0.000 3.130 562 V HA 0.697 4.780 4.120 -0.062 0.000 0.310 562 V C -2.796 173.102 176.094 -0.328 0.000 1.158 562 V CA -2.470 59.887 62.300 0.096 0.000 1.029 562 V CB 2.410 34.251 31.823 0.031 0.000 1.057 562 V HN 0.489 nan 8.190 nan 0.000 0.436 563 P HA 0.373 nan 4.420 nan 0.000 0.281 563 P C 0.062 177.124 177.300 -0.396 0.000 1.264 563 P CA -0.390 62.302 63.100 -0.680 0.000 0.824 563 P CB 1.842 33.064 31.700 -0.795 0.000 1.092 564 L N 0.506 121.488 121.223 -0.401 0.000 2.179 564 L HA 0.031 4.334 4.340 -0.062 0.000 0.208 564 L C 1.223 177.729 176.870 -0.606 0.000 1.096 564 L CA 1.624 56.172 54.840 -0.486 0.000 0.779 564 L CB -1.480 40.236 42.059 -0.571 0.000 0.922 564 L HN 0.429 nan 8.230 nan 0.000 0.443 565 H N -0.861 118.108 119.070 -0.169 0.000 2.632 565 H HA 0.402 4.921 4.556 -0.062 0.000 0.258 565 H C 1.065 176.280 175.328 -0.189 0.000 1.278 565 H CA 0.146 56.107 56.048 -0.145 0.000 1.352 565 H CB 0.829 30.537 29.762 -0.089 0.000 1.418 565 H HN 0.022 nan 8.280 nan 0.000 0.513 566 A N 2.232 124.920 122.820 -0.219 0.000 2.125 566 A HA -0.128 4.155 4.320 -0.062 0.000 0.219 566 A C 1.190 178.613 177.584 -0.268 0.000 1.156 566 A CA 0.992 52.853 52.037 -0.295 0.000 0.671 566 A CB -0.477 18.302 19.000 -0.369 0.000 0.794 566 A HN 0.359 nan 8.150 nan 0.000 0.459 567 F N 0.182 120.134 119.950 0.003 0.000 2.664 567 F HA 0.090 4.578 4.527 -0.064 0.000 0.296 567 F C 1.574 177.367 175.800 -0.012 0.000 1.125 567 F CA 0.312 58.334 58.000 0.037 0.000 1.444 567 F CB -0.266 38.781 39.000 0.080 0.000 1.114 567 F HN 0.452 nan 8.300 nan 0.000 0.576 568 Q N 0.730 120.603 119.800 0.122 0.000 2.256 568 Q HA 0.645 4.948 4.340 -0.062 0.000 0.232 568 Q C -0.171 175.851 176.000 0.036 0.000 0.965 568 Q CA -0.907 54.915 55.803 0.032 0.000 0.908 568 Q CB 1.244 29.981 28.738 -0.002 0.000 1.209 568 Q HN 0.072 nan 8.270 nan 0.000 0.489 569 A N 2.082 124.917 122.820 0.025 0.000 2.492 569 A HA 0.192 4.475 4.320 -0.062 0.000 0.254 569 A C -0.828 176.784 177.584 0.048 0.000 1.091 569 A CA -0.233 51.835 52.037 0.052 0.000 0.768 569 A CB -0.631 18.398 19.000 0.048 0.000 1.028 569 A HN 0.778 nan 8.150 nan 0.000 0.498 570 N N 2.219 120.966 118.700 0.078 0.000 2.354 570 N HA 0.338 5.041 4.740 -0.062 0.000 0.287 570 N C -1.239 174.412 175.510 0.234 0.000 1.016 570 N CA -0.670 52.430 53.050 0.083 0.000 0.871 570 N CB 1.339 39.789 38.487 -0.063 0.000 1.299 570 N HN 0.635 nan 8.380 nan 0.000 0.482 571 N N 1.359 120.185 118.700 0.210 0.000 2.456 571 N HA 0.156 4.859 4.740 -0.062 0.000 0.288 571 N C -1.292 174.395 175.510 0.296 0.000 1.059 571 N CA -0.253 52.936 53.050 0.232 0.000 0.946 571 N CB 0.920 39.504 38.487 0.161 0.000 1.150 571 N HN 0.500 nan 8.380 nan 0.000 0.479 572 Y N 3.357 123.660 120.300 0.004 0.000 2.308 572 Y HA 0.362 4.873 4.550 -0.064 0.000 0.329 572 Y C -1.173 174.672 175.900 -0.092 0.000 1.111 572 Y CA -1.394 56.542 58.100 -0.273 0.000 1.179 572 Y CB 1.151 39.155 38.460 -0.761 0.000 1.201 572 Y HN 0.506 nan 8.280 nan 0.000 0.483 573 P HA -0.005 nan 4.420 nan 0.000 0.252 573 P C 1.011 178.167 177.300 -0.239 0.000 1.218 573 P CA 0.772 63.267 63.100 -1.008 0.000 0.807 573 P CB 0.221 31.280 31.700 -1.068 0.000 1.072 574 H N 2.189 121.171 119.070 -0.145 0.000 2.321 574 H HA -0.152 4.368 4.556 -0.060 0.000 0.295 574 H C 0.856 176.191 175.328 0.012 0.000 1.102 574 H CA 2.219 58.239 56.048 -0.047 0.000 1.266 574 H CB -0.558 29.190 29.762 -0.023 0.000 1.363 574 H HN 0.007 nan 8.280 nan 0.000 0.492 575 D N -0.730 119.601 120.400 -0.115 0.000 2.340 575 D HA 0.011 4.613 4.640 -0.062 0.000 0.220 575 D C -0.414 175.763 176.300 -0.205 0.000 1.039 575 D CA 0.118 53.972 54.000 -0.244 0.000 0.866 575 D CB -0.191 40.493 40.800 -0.194 0.000 0.913 575 D HN 0.200 nan 8.370 nan 0.000 0.523 576 F N 1.022 120.871 119.950 -0.167 0.000 2.420 576 F HA 0.261 4.753 4.527 -0.059 0.000 0.342 576 F C 0.704 176.453 175.800 -0.086 0.000 1.113 576 F CA -1.210 56.726 58.000 -0.106 0.000 1.059 576 F CB 1.408 40.372 39.000 -0.060 0.000 1.128 576 F HN -0.301 nan 8.300 nan 0.000 0.475 577 V N -0.514 119.423 119.914 0.037 0.000 3.103 577 V HA 0.536 4.619 4.120 -0.062 0.000 0.318 577 V C -0.509 175.624 176.094 0.066 0.000 1.114 577 V CA -0.994 61.320 62.300 0.023 0.000 1.020 577 V CB 1.900 33.698 31.823 -0.041 0.000 1.085 577 V HN 0.704 nan 8.190 nan 0.000 0.446 578 D N 0.157 120.585 120.400 0.047 0.000 2.304 578 D HA 0.144 4.747 4.640 -0.062 0.000 0.250 578 D C 1.000 177.318 176.300 0.030 0.000 1.107 578 D CA -0.087 53.946 54.000 0.055 0.000 0.885 578 D CB 1.913 42.738 40.800 0.041 0.000 1.192 578 D HN 0.747 nan 8.370 nan 0.000 0.436 579 c N 1.937 120.560 118.600 0.037 0.000 2.398 579 c HA -0.147 4.386 4.570 -0.062 0.000 0.279 579 c C 2.595 176.682 174.090 -0.005 0.000 1.250 579 c CA 0.818 57.155 56.329 0.012 0.000 1.786 579 c CB -0.957 41.563 42.510 0.017 0.000 2.018 579 c HN 0.618 nan 8.230 nan 0.000 0.494 580 S N -0.427 115.274 115.700 0.001 0.000 2.595 580 S HA -0.094 4.339 4.470 -0.062 0.000 0.235 580 S C 1.591 176.184 174.600 -0.011 0.000 0.974 580 S CA 1.001 59.197 58.200 -0.006 0.000 0.942 580 S CB -0.270 62.930 63.200 -0.000 0.000 0.766 580 S HN 0.735 nan 8.310 nan 0.000 0.536 581 T N 1.290 115.836 114.554 -0.014 0.000 3.044 581 T HA 0.175 4.488 4.350 -0.062 0.000 0.250 581 T C 0.490 175.169 174.700 -0.035 0.000 1.081 581 T CA 0.156 62.243 62.100 -0.022 0.000 1.040 581 T CB 0.244 69.098 68.868 -0.023 0.000 0.962 581 T HN 0.087 nan 8.240 nan 0.000 0.506 582 V N 3.151 123.041 119.914 -0.040 0.000 2.461 582 V HA 0.219 4.302 4.120 -0.062 0.000 0.275 582 V C -0.138 175.930 176.094 -0.045 0.000 1.047 582 V CA -1.207 61.061 62.300 -0.054 0.000 0.955 582 V CB 0.920 32.705 31.823 -0.064 0.000 0.988 582 V HN 0.272 nan 8.190 nan 0.000 0.471 583 D N 4.275 124.649 120.400 -0.044 0.000 2.583 583 D HA 0.071 4.673 4.640 -0.062 0.000 0.232 583 D C 0.307 176.586 176.300 -0.035 0.000 1.128 583 D CA 0.775 54.756 54.000 -0.032 0.000 0.859 583 D CB 0.432 41.216 40.800 -0.027 0.000 1.169 583 D HN 0.464 nan 8.370 nan 0.000 0.481 584 K N 1.258 121.640 120.400 -0.030 0.000 2.095 584 K HA 0.391 4.674 4.320 -0.062 0.000 0.252 584 K C -0.274 176.307 176.600 -0.032 0.000 0.977 584 K CA -1.151 55.113 56.287 -0.039 0.000 0.900 584 K CB 1.370 33.848 32.500 -0.038 0.000 1.060 584 K HN 0.247 nan 8.250 nan 0.000 0.449 585 L N 2.076 123.269 121.223 -0.050 0.000 2.315 585 L HA 0.121 4.424 4.340 -0.062 0.000 0.283 585 L C -0.571 176.279 176.870 -0.033 0.000 1.089 585 L CA 0.053 54.865 54.840 -0.046 0.000 0.833 585 L CB 0.382 42.382 42.059 -0.098 0.000 1.170 585 L HN 0.431 nan 8.230 nan 0.000 0.442 586 D N 4.455 124.870 120.400 0.025 0.000 2.339 586 D HA 0.147 4.750 4.640 -0.062 0.000 0.241 586 D C 0.514 176.891 176.300 0.128 0.000 1.183 586 D CA 0.140 54.175 54.000 0.057 0.000 0.859 586 D CB 0.693 41.538 40.800 0.076 0.000 1.067 586 D HN 0.673 nan 8.370 nan 0.000 0.484 587 L N 2.962 124.226 121.223 0.068 0.000 2.653 587 L HA 0.029 4.332 4.340 -0.062 0.000 0.231 587 L C 1.968 179.014 176.870 0.293 0.000 1.153 587 L CA -0.004 54.911 54.840 0.124 0.000 0.933 587 L CB -0.166 41.816 42.059 -0.129 0.000 1.175 587 L HN 0.402 nan 8.230 nan 0.000 0.473 588 S N -0.420 115.407 115.700 0.212 0.000 2.423 588 S HA -0.029 4.404 4.470 -0.062 0.000 0.231 588 S C -0.634 174.084 174.600 0.195 0.000 1.014 588 S CA 0.341 58.637 58.200 0.160 0.000 0.965 588 S CB -1.230 62.023 63.200 0.088 0.000 0.785 588 S HN 0.228 nan 8.310 nan 0.000 0.495 589 P HA -0.006 nan 4.420 nan 0.000 0.228 589 P C 0.606 177.900 177.300 -0.010 0.000 1.151 589 P CA 0.761 63.891 63.100 0.050 0.000 0.770 589 P CB -0.174 31.471 31.700 -0.092 0.000 0.786 590 W N -0.710 120.636 121.300 0.078 0.000 3.278 590 W HA 0.381 4.998 4.660 -0.071 0.000 0.308 590 W C 0.538 177.078 176.519 0.036 0.000 1.253 590 W CA -0.480 56.939 57.345 0.124 0.000 1.759 590 W CB -0.038 29.512 29.460 0.151 0.000 1.093 590 W HN -0.153 nan 8.180 nan 0.000 0.648 591 A N 1.273 124.189 122.820 0.161 0.000 2.546 591 A HA 0.169 4.451 4.320 -0.062 0.000 0.243 591 A C 0.335 177.943 177.584 0.040 0.000 1.063 591 A CA 0.754 52.806 52.037 0.025 0.000 0.757 591 A CB 0.311 19.325 19.000 0.025 0.000 0.991 591 A HN -0.019 nan 8.150 nan 0.000 0.503 592 S N 2.847 118.549 115.700 0.004 0.000 2.622 592 S HA 0.344 4.777 4.470 -0.062 0.000 0.283 592 S C 0.023 174.702 174.600 0.131 0.000 1.197 592 S CA -0.657 57.630 58.200 0.145 0.000 1.146 592 S CB -0.100 63.311 63.200 0.353 0.000 1.007 592 S HN 0.720 nan 8.310 nan 0.000 0.478 593 R N 2.726 123.265 120.500 0.064 0.000 2.489 593 R HA 0.130 4.433 4.340 -0.062 0.000 0.287 593 R C 1.112 177.418 176.300 0.010 0.000 1.053 593 R CA -0.203 55.905 56.100 0.013 0.000 1.036 593 R CB 0.542 30.848 30.300 0.011 0.000 0.966 593 R HN 0.663 nan 8.270 nan 0.000 0.432 594 E N 2.240 122.413 120.200 -0.045 0.000 2.021 594 E HA -0.066 4.247 4.350 -0.062 0.000 0.189 594 E C 0.222 176.815 176.600 -0.012 0.000 0.980 594 E CA 0.995 57.369 56.400 -0.045 0.000 0.803 594 E CB -0.041 29.599 29.700 -0.099 0.000 0.766 594 E HN 0.534 nan 8.360 nan 0.000 0.449 595 N N 0.000 118.690 118.700 -0.016 0.000 1.763 595 N HA 0.000 4.703 4.740 -0.062 0.000 0.220 595 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 595 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 595 N HN 0.000 nan 8.380 nan 0.000 0.667