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 3krq_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 0.000 174.785 174.600 0.309 0.000 1.055 1 S CA 0.000 58.297 58.200 0.161 0.000 1.107 1 S CB 0.000 63.266 63.200 0.110 0.000 0.593 2 W N 2.066 123.378 121.300 0.020 0.000 2.137 2 W HA 0.203 4.708 4.660 -0.259 0.000 0.344 2 W C 0.472 177.008 176.519 0.029 0.000 1.286 2 W CA -0.107 57.254 57.345 0.027 0.000 1.240 2 W CB 0.546 30.024 29.460 0.030 0.000 1.141 2 W HN 0.515 nan 8.180 nan 0.000 0.579 3 E N 0.863 121.118 120.200 0.091 0.000 2.242 3 E HA 0.062 4.257 4.350 -0.259 0.000 0.275 3 E C 0.519 177.097 176.600 -0.036 0.000 1.002 3 E CA -0.370 56.018 56.400 -0.019 0.000 0.841 3 E CB 2.060 31.696 29.700 -0.107 0.000 1.109 3 E HN 0.281 nan 8.360 nan 0.000 0.394 4 V N 1.636 121.551 119.914 0.001 0.000 2.535 4 V HA 0.318 4.283 4.120 -0.259 0.000 0.246 4 V C 0.522 176.606 176.094 -0.017 0.000 1.045 4 V CA 1.909 64.215 62.300 0.009 0.000 1.058 4 V CB -0.024 31.815 31.823 0.026 0.000 0.689 4 V HN 0.723 nan 8.190 nan 0.000 0.461 5 G N -2.099 106.684 108.800 -0.029 0.000 2.338 5 G HA2 0.329 4.134 3.960 -0.259 0.000 0.295 5 G HA3 0.329 4.134 3.960 -0.259 0.000 0.295 5 G C -1.728 173.153 174.900 -0.032 0.000 1.461 5 G CA 0.170 45.249 45.100 -0.035 0.000 0.817 5 G HN 0.282 nan 8.290 nan 0.000 0.556 6 c N 0.477 119.053 118.600 -0.041 0.000 2.319 6 c HA 0.839 5.254 4.570 -0.259 0.000 0.335 6 c C 1.006 175.065 174.090 -0.051 0.000 1.274 6 c CA 0.493 56.795 56.329 -0.045 0.000 1.806 6 c CB -0.072 42.391 42.510 -0.078 0.000 2.329 6 c HN 1.407 nan 8.230 nan 0.000 0.524 7 G N 4.417 113.193 108.800 -0.040 0.000 4.106 7 G HA2 0.609 4.414 3.960 -0.259 0.000 0.344 7 G HA3 0.609 4.414 3.960 -0.259 0.000 0.344 7 G C -0.012 174.859 174.900 -0.048 0.000 1.477 7 G CA 0.596 45.672 45.100 -0.039 0.000 1.068 7 G HN 1.164 nan 8.290 nan 0.000 0.488 8 A N 2.819 125.591 122.820 -0.079 0.000 3.324 8 A HA 0.927 5.092 4.320 -0.259 0.000 0.196 8 A C -2.100 175.433 177.584 -0.085 0.000 1.506 8 A CA -0.619 51.364 52.037 -0.089 0.000 1.687 8 A CB -0.529 18.392 19.000 -0.132 0.000 1.570 8 A HN 0.365 nan 8.150 nan 0.000 0.533 9 P HA 0.253 nan 4.420 nan 0.000 0.255 9 P C -0.781 176.480 177.300 -0.065 0.000 1.161 9 P CA 1.183 64.232 63.100 -0.086 0.000 0.768 9 P CB 0.622 32.259 31.700 -0.106 0.000 0.746 10 V N 5.849 125.736 119.914 -0.045 0.000 5.650 10 V HA 0.046 4.011 4.120 -0.259 0.000 0.365 10 V C -2.593 173.489 176.094 -0.019 0.000 1.221 10 V CA -0.971 61.313 62.300 -0.027 0.000 2.052 10 V CB 0.140 31.950 31.823 -0.022 0.000 0.128 10 V HN 0.378 nan 8.190 nan 0.000 0.459 11 P HA 0.251 nan 4.420 nan 0.000 0.258 11 P C 0.387 177.686 177.300 -0.003 0.000 1.214 11 P CA 0.384 63.477 63.100 -0.011 0.000 0.872 11 P CB 0.275 31.968 31.700 -0.012 0.000 0.890 12 L N 2.881 124.105 121.223 0.001 0.000 2.506 12 L HA 0.033 4.218 4.340 -0.259 0.000 0.281 12 L C 0.942 177.819 176.870 0.013 0.000 1.228 12 L CA -0.160 54.686 54.840 0.009 0.000 0.850 12 L CB 0.331 42.397 42.059 0.012 0.000 1.110 12 L HN 0.195 nan 8.230 nan 0.000 0.496 13 V N 0.815 120.741 119.914 0.019 0.000 2.644 13 V HA 0.394 4.359 4.120 -0.259 0.000 0.295 13 V C 0.055 176.164 176.094 0.024 0.000 1.053 13 V CA -1.010 61.303 62.300 0.022 0.000 0.987 13 V CB 1.428 33.269 31.823 0.029 0.000 1.006 13 V HN 0.740 nan 8.190 nan 0.000 0.472 14 K N 1.899 122.312 120.400 0.022 0.000 2.102 14 K HA 0.550 4.714 4.320 -0.259 0.000 0.244 14 K C -1.106 175.511 176.600 0.029 0.000 1.021 14 K CA -0.451 55.850 56.287 0.023 0.000 0.913 14 K CB 1.042 33.553 32.500 0.018 0.000 1.062 14 K HN 0.923 nan 8.250 nan 0.000 0.485 15 c N 2.293 120.912 118.600 0.031 0.000 2.408 15 c HA 0.241 4.655 4.570 -0.259 0.000 0.321 15 c C 0.850 174.958 174.090 0.030 0.000 1.245 15 c CA -0.863 55.488 56.329 0.037 0.000 1.523 15 c CB 1.042 43.582 42.510 0.049 0.000 2.178 15 c HN 0.915 nan 8.230 nan 0.000 0.488 16 D N 0.728 121.145 120.400 0.028 0.000 2.144 16 D HA -0.116 4.369 4.640 -0.259 0.000 0.199 16 D C 1.322 177.632 176.300 0.018 0.000 0.984 16 D CA 1.144 55.156 54.000 0.020 0.000 0.834 16 D CB -0.005 40.804 40.800 0.016 0.000 0.955 16 D HN 0.822 nan 8.370 nan 0.000 0.465 17 E N -0.308 119.909 120.200 0.027 0.000 2.604 17 E HA -0.249 3.946 4.350 -0.259 0.000 0.255 17 E C 0.090 176.695 176.600 0.007 0.000 1.164 17 E CA 0.251 56.664 56.400 0.022 0.000 0.737 17 E CB -0.636 29.076 29.700 0.021 0.000 1.317 17 E HN 0.191 nan 8.360 nan 0.000 0.417 18 N N -0.933 117.767 118.700 0.001 0.000 2.036 18 N HA 0.055 4.640 4.740 -0.259 0.000 0.228 18 N C -1.000 174.491 175.510 -0.032 0.000 1.368 18 N CA 0.003 53.042 53.050 -0.018 0.000 0.846 18 N CB 0.888 39.363 38.487 -0.020 0.000 1.145 18 N HN -0.116 nan 8.380 nan 0.000 0.502 19 S N 1.806 117.500 115.700 -0.010 0.000 2.499 19 S HA 0.252 4.567 4.470 -0.259 0.000 0.275 19 S C -1.332 173.269 174.600 0.003 0.000 1.257 19 S CA -0.832 57.351 58.200 -0.029 0.000 1.050 19 S CB 1.920 65.117 63.200 -0.004 0.000 0.937 19 S HN 0.099 nan 8.310 nan 0.000 0.490 20 P HA -0.075 nan 4.420 nan 0.000 0.215 20 P C -0.448 176.645 177.300 -0.344 0.000 1.157 20 P CA 1.396 64.272 63.100 -0.374 0.000 0.874 20 P CB 0.113 31.341 31.700 -0.788 0.000 0.790 21 Y N -1.517 118.708 120.300 -0.126 0.000 2.457 21 Y HA 0.378 4.770 4.550 -0.263 0.000 0.333 21 Y C 1.252 176.791 175.900 -0.603 0.000 1.119 21 Y CA -1.455 56.443 58.100 -0.338 0.000 1.143 21 Y CB 0.914 39.228 38.460 -0.244 0.000 1.230 21 Y HN -0.346 nan 8.280 nan 0.000 0.469 22 R N 0.511 120.553 120.500 -0.764 0.000 2.734 22 R HA 0.147 4.332 4.340 -0.259 0.000 0.266 22 R C 0.145 176.268 176.300 -0.295 0.000 1.044 22 R CA -0.051 55.577 56.100 -0.787 0.000 1.128 22 R CB 0.042 29.976 30.300 -0.609 0.000 1.010 22 R HN 0.723 nan 8.270 nan 0.000 0.461 23 T N -1.119 113.329 114.554 -0.176 0.000 2.754 23 T HA 0.163 4.358 4.350 -0.259 0.000 0.286 23 T C 1.518 176.208 174.700 -0.016 0.000 0.997 23 T CA -0.845 61.225 62.100 -0.050 0.000 0.982 23 T CB 0.673 69.544 68.868 0.004 0.000 1.027 23 T HN 0.338 nan 8.240 nan 0.000 0.529 24 I N 1.297 121.882 120.570 0.026 0.000 2.406 24 I HA -0.085 3.929 4.170 -0.259 0.000 0.249 24 I C 2.755 178.925 176.117 0.088 0.000 1.122 24 I CA 1.674 63.011 61.300 0.063 0.000 1.431 24 I CB -1.161 36.883 38.000 0.073 0.000 1.087 24 I HN 0.943 nan 8.210 nan 0.000 0.424 25 T N -2.106 112.495 114.554 0.080 0.000 3.148 25 T HA 0.177 4.372 4.350 -0.259 0.000 0.253 25 T C 1.585 176.369 174.700 0.139 0.000 1.134 25 T CA 0.737 62.894 62.100 0.094 0.000 1.051 25 T CB 0.149 69.059 68.868 0.071 0.000 0.959 25 T HN 0.495 nan 8.240 nan 0.000 0.525 26 G N 1.145 110.049 108.800 0.174 0.000 2.253 26 G HA2 -0.249 3.556 3.960 -0.259 0.000 0.251 26 G HA3 -0.249 3.556 3.960 -0.259 0.000 0.251 26 G C -0.074 175.013 174.900 0.312 0.000 0.998 26 G CA 0.109 45.405 45.100 0.326 0.000 0.621 26 G HN 0.606 nan 8.290 nan 0.000 0.524 27 D N -0.359 120.150 120.400 0.183 0.000 2.390 27 D HA 0.295 4.779 4.640 -0.259 0.000 0.236 27 D C 1.489 177.873 176.300 0.139 0.000 1.189 27 D CA 1.222 55.313 54.000 0.152 0.000 0.887 27 D CB 0.725 41.583 40.800 0.096 0.000 1.198 27 D HN 0.813 nan 8.370 nan 0.000 0.444 28 c N 0.853 119.536 118.600 0.138 0.000 4.593 28 c HA -0.163 4.251 4.570 -0.259 0.000 0.263 28 c C 1.958 176.142 174.090 0.155 0.000 1.378 28 c CA 0.094 56.498 56.329 0.125 0.000 1.666 28 c CB -2.562 40.004 42.510 0.093 0.000 1.603 28 c HN 0.764 nan 8.230 nan 0.000 0.704 29 N N 1.680 120.489 118.700 0.183 0.000 2.135 29 N HA -0.086 4.499 4.740 -0.259 0.000 0.186 29 N C 0.441 176.039 175.510 0.146 0.000 1.027 29 N CA 1.196 54.331 53.050 0.141 0.000 0.849 29 N CB -0.071 38.372 38.487 -0.074 0.000 1.002 29 N HN 0.802 nan 8.380 nan 0.000 0.425 30 N N 1.131 119.969 118.700 0.231 0.000 2.426 30 N HA 0.093 4.678 4.740 -0.259 0.000 0.257 30 N C 0.720 176.329 175.510 0.165 0.000 1.002 30 N CA -0.185 53.007 53.050 0.237 0.000 0.942 30 N CB 0.832 39.476 38.487 0.262 0.000 1.112 30 N HN 0.156 nan 8.380 nan 0.000 0.499 31 R N 2.655 123.239 120.500 0.139 0.000 2.096 31 R HA -0.064 4.120 4.340 -0.259 0.000 0.235 31 R C 1.249 177.601 176.300 0.086 0.000 1.127 31 R CA 1.328 57.487 56.100 0.098 0.000 0.968 31 R CB 0.131 30.478 30.300 0.078 0.000 0.861 31 R HN 0.540 nan 8.270 nan 0.000 0.440 32 R N -0.645 119.909 120.500 0.089 0.000 2.276 32 R HA 0.112 4.297 4.340 -0.259 0.000 0.196 32 R C 0.370 176.715 176.300 0.074 0.000 0.961 32 R CA 0.277 56.420 56.100 0.071 0.000 1.024 32 R CB 0.543 30.880 30.300 0.061 0.000 0.940 32 R HN -0.117 nan 8.270 nan 0.000 0.480 33 S N -0.029 115.727 115.700 0.093 0.000 2.488 33 S HA 0.248 4.563 4.470 -0.259 0.000 0.151 33 S C -2.214 172.454 174.600 0.114 0.000 1.401 33 S CA -1.124 57.132 58.200 0.094 0.000 1.221 33 S CB 0.900 64.157 63.200 0.096 0.000 1.407 33 S HN -0.120 nan 8.310 nan 0.000 0.406 34 P HA -0.121 nan 4.420 nan 0.000 0.216 34 P C 1.308 178.684 177.300 0.126 0.000 1.157 34 P CA 1.349 64.516 63.100 0.111 0.000 0.880 34 P CB 0.205 31.955 31.700 0.084 0.000 0.791 35 A N -1.235 121.645 122.820 0.099 0.000 2.167 35 A HA -0.015 4.149 4.320 -0.259 0.000 0.214 35 A C 1.081 178.727 177.584 0.104 0.000 1.151 35 A CA 0.150 52.242 52.037 0.092 0.000 0.735 35 A CB -1.151 17.882 19.000 0.056 0.000 0.802 35 A HN 0.112 nan 8.150 nan 0.000 0.467 36 L N 0.353 121.650 121.223 0.123 0.000 2.654 36 L HA 0.185 4.370 4.340 -0.259 0.000 0.271 36 L C 1.498 178.434 176.870 0.109 0.000 1.169 36 L CA 0.987 55.895 54.840 0.114 0.000 0.947 36 L CB -0.234 41.911 42.059 0.145 0.000 1.232 36 L HN 0.591 nan 8.230 nan 0.000 0.486 37 G N 2.386 111.164 108.800 -0.036 0.000 2.194 37 G HA2 -0.220 3.585 3.960 -0.259 0.000 0.236 37 G HA3 -0.220 3.585 3.960 -0.259 0.000 0.236 37 G C 0.362 175.169 174.900 -0.154 0.000 0.987 37 G CA -0.092 44.830 45.100 -0.296 0.000 0.635 37 G HN 0.889 nan 8.290 nan 0.000 0.520 38 A N 0.512 123.358 122.820 0.042 0.000 2.371 38 A HA 0.886 5.051 4.320 -0.259 0.000 0.257 38 A C 1.106 178.711 177.584 0.035 0.000 1.089 38 A CA 1.018 53.110 52.037 0.091 0.000 0.794 38 A CB 0.475 19.541 19.000 0.110 0.000 1.029 38 A HN 2.117 nan 8.150 nan 0.000 0.488 39 A N 1.941 124.793 122.820 0.053 0.000 2.475 39 A HA 0.337 4.501 4.320 -0.259 0.000 0.239 39 A C 0.943 178.533 177.584 0.011 0.000 1.087 39 A CA 0.425 52.483 52.037 0.035 0.000 0.779 39 A CB -0.289 18.746 19.000 0.057 0.000 1.036 39 A HN 1.279 nan 8.150 nan 0.000 0.506 40 N N -0.962 117.733 118.700 -0.008 0.000 2.725 40 N HA -0.154 4.431 4.740 -0.259 0.000 0.249 40 N C -0.257 175.225 175.510 -0.045 0.000 1.103 40 N CA 1.621 54.649 53.050 -0.037 0.000 0.707 40 N CB -0.665 37.799 38.487 -0.037 0.000 1.043 40 N HN 0.646 nan 8.380 nan 0.000 0.553 41 R N -0.200 120.278 120.500 -0.038 0.000 2.912 41 R HA 0.759 4.944 4.340 -0.259 0.000 0.262 41 R C -0.338 175.937 176.300 -0.043 0.000 1.057 41 R CA -0.127 55.949 56.100 -0.039 0.000 0.981 41 R CB 0.839 31.127 30.300 -0.020 0.000 1.201 41 R HN 0.162 nan 8.270 nan 0.000 0.484 42 A N 1.744 124.540 122.820 -0.040 0.000 2.531 42 A HA 0.194 4.359 4.320 -0.259 0.000 0.236 42 A C -0.255 177.315 177.584 -0.024 0.000 1.062 42 A CA -0.007 52.012 52.037 -0.031 0.000 0.760 42 A CB -0.240 18.746 19.000 -0.022 0.000 0.995 42 A HN 0.602 nan 8.150 nan 0.000 0.501 43 L N 1.659 122.870 121.223 -0.019 0.000 2.456 43 L HA 0.314 4.499 4.340 -0.259 0.000 0.272 43 L C 1.131 177.986 176.870 -0.025 0.000 1.189 43 L CA -0.161 54.662 54.840 -0.028 0.000 0.846 43 L CB 0.687 42.747 42.059 0.001 0.000 1.111 43 L HN 0.863 nan 8.230 nan 0.000 0.475 44 A N 4.796 127.582 122.820 -0.057 0.000 2.425 44 A HA 0.364 4.529 4.320 -0.259 0.000 0.242 44 A C -0.070 177.501 177.584 -0.022 0.000 1.077 44 A CA -0.305 51.723 52.037 -0.016 0.000 0.781 44 A CB 0.240 19.245 19.000 0.008 0.000 1.020 44 A HN 0.619 nan 8.150 nan 0.000 0.494 45 R N 1.391 121.948 120.500 0.095 0.000 2.288 45 R HA 0.132 4.317 4.340 -0.259 0.000 0.326 45 R C -0.285 176.216 176.300 0.335 0.000 0.959 45 R CA -0.399 55.795 56.100 0.157 0.000 0.834 45 R CB 0.716 31.108 30.300 0.155 0.000 1.157 45 R HN 0.957 nan 8.270 nan 0.000 0.470 46 W N 2.200 123.602 121.300 0.170 0.000 2.518 46 W HA 0.164 4.667 4.660 -0.260 0.000 0.273 46 W C 0.427 177.023 176.519 0.128 0.000 1.247 46 W CA 0.302 57.750 57.345 0.172 0.000 1.288 46 W CB 0.108 29.627 29.460 0.099 0.000 1.107 46 W HN 0.255 nan 8.180 nan 0.000 0.586 47 L N -0.445 120.940 121.223 0.270 0.000 2.424 47 L HA 0.344 4.529 4.340 -0.259 0.000 0.258 47 L C -2.189 174.729 176.870 0.081 0.000 0.995 47 L CA -2.061 52.808 54.840 0.047 0.000 0.821 47 L CB 2.100 43.944 42.059 -0.358 0.000 1.383 47 L HN -0.514 nan 8.230 nan 0.000 0.410 48 P HA 0.096 nan 4.420 nan 0.000 0.267 48 P C -0.690 176.642 177.300 0.054 0.000 1.200 48 P CA -0.200 62.955 63.100 0.092 0.000 0.772 48 P CB 0.582 32.343 31.700 0.101 0.000 0.855 49 A N 2.508 125.370 122.820 0.070 0.000 2.483 49 A HA 0.114 4.279 4.320 -0.259 0.000 0.238 49 A C 0.083 177.628 177.584 -0.065 0.000 1.070 49 A CA 0.115 52.140 52.037 -0.021 0.000 0.770 49 A CB -0.157 18.869 19.000 0.043 0.000 1.008 49 A HN 0.566 nan 8.150 nan 0.000 0.497 50 E N 0.885 120.964 120.200 -0.202 0.000 2.267 50 E HA 0.424 4.619 4.350 -0.259 0.000 0.248 50 E C -1.582 174.879 176.600 -0.231 0.000 0.899 50 E CA 0.027 56.396 56.400 -0.051 0.000 0.764 50 E CB 1.108 30.884 29.700 0.127 0.000 1.227 50 E HN 0.685 nan 8.360 nan 0.000 0.421 51 Y N 0.420 120.638 120.300 -0.137 0.000 2.654 51 Y HA 0.147 4.542 4.550 -0.259 0.000 0.327 51 Y C 1.701 177.003 175.900 -0.996 0.000 1.122 51 Y CA -0.708 57.133 58.100 -0.430 0.000 1.227 51 Y CB 1.062 39.341 38.460 -0.301 0.000 1.370 51 Y HN 0.460 nan 8.280 nan 0.000 0.528 52 E N 0.320 120.045 120.200 -0.791 0.000 2.230 52 E HA -0.139 4.056 4.350 -0.259 0.000 0.192 52 E C 0.011 176.406 176.600 -0.342 0.000 0.987 52 E CA 1.352 57.251 56.400 -0.835 0.000 0.841 52 E CB 0.060 29.502 29.700 -0.431 0.000 0.783 52 E HN 0.797 nan 8.360 nan 0.000 0.481 53 D N -1.403 118.854 120.400 -0.239 0.000 2.538 53 D HA 0.153 4.638 4.640 -0.259 0.000 0.231 53 D C 1.123 177.363 176.300 -0.099 0.000 1.229 53 D CA 0.336 54.248 54.000 -0.146 0.000 0.828 53 D CB 0.313 41.016 40.800 -0.162 0.000 1.035 53 D HN 0.269 nan 8.370 nan 0.000 0.495 54 G N 0.478 109.241 108.800 -0.062 0.000 2.270 54 G HA2 -0.376 3.428 3.960 -0.259 0.000 0.268 54 G HA3 -0.376 3.428 3.960 -0.259 0.000 0.268 54 G C 0.817 175.741 174.900 0.041 0.000 0.982 54 G CA 1.019 46.131 45.100 0.021 0.000 0.628 54 G HN 0.452 nan 8.290 nan 0.000 0.544 55 L N -2.146 119.024 121.223 -0.088 0.000 2.519 55 L HA 0.660 4.844 4.340 -0.259 0.000 0.194 55 L C 2.435 178.958 176.870 -0.579 0.000 1.072 55 L CA 1.217 55.939 54.840 -0.197 0.000 0.845 55 L CB -0.024 41.912 42.059 -0.205 0.000 1.138 55 L HN 0.480 nan 8.230 nan 0.000 0.487 56 A N -1.419 120.890 122.820 -0.852 0.000 2.414 56 A HA 0.325 4.490 4.320 -0.259 0.000 0.165 56 A C 0.414 177.304 177.584 -1.158 0.000 1.718 56 A CA -0.383 50.822 52.037 -1.388 0.000 1.268 56 A CB 0.191 18.661 19.000 -0.883 0.000 1.547 56 A HN 0.037 nan 8.150 nan 0.000 0.462 57 L N 1.728 122.501 121.223 -0.750 0.000 2.456 57 L HA 0.229 4.414 4.340 -0.259 0.000 0.272 57 L C -2.396 174.274 176.870 -0.334 0.000 1.189 57 L CA -1.581 52.845 54.840 -0.689 0.000 0.846 57 L CB 0.655 42.350 42.059 -0.607 0.000 1.111 57 L HN 0.014 nan 8.230 nan 0.000 0.475 58 P HA 0.024 nan 4.420 nan 0.000 0.270 58 P C -0.503 176.881 177.300 0.141 0.000 1.242 58 P CA 0.104 63.175 63.100 -0.048 0.000 0.768 58 P CB 0.095 31.601 31.700 -0.323 0.000 0.820 59 F N 2.756 122.809 119.950 0.171 0.000 2.612 59 F HA 0.127 4.499 4.527 -0.259 0.000 0.389 59 F C 1.874 177.814 175.800 0.232 0.000 1.055 59 F CA 1.761 59.864 58.000 0.171 0.000 1.232 59 F CB -0.026 39.054 39.000 0.133 0.000 1.044 59 F HN 0.646 nan 8.300 nan 0.000 0.560 60 G N 3.605 112.671 108.800 0.443 0.000 2.176 60 G HA2 -0.301 3.504 3.960 -0.259 0.000 0.232 60 G HA3 -0.301 3.504 3.960 -0.259 0.000 0.232 60 G C 0.845 175.976 174.900 0.385 0.000 0.986 60 G CA 0.141 45.455 45.100 0.356 0.000 0.643 60 G HN 0.797 nan 8.290 nan 0.000 0.522 61 W N 1.527 122.911 121.300 0.139 0.000 2.443 61 W HA 0.159 4.664 4.660 -0.259 0.000 0.296 61 W C 0.026 176.576 176.519 0.052 0.000 1.202 61 W CA 1.800 59.174 57.345 0.049 0.000 1.312 61 W CB 0.029 29.390 29.460 -0.165 0.000 1.120 61 W HN 0.203 nan 8.180 nan 0.000 0.536 62 T N 1.915 116.621 114.554 0.254 0.000 2.767 62 T HA 0.121 4.316 4.350 -0.259 0.000 0.284 62 T C 0.755 175.508 174.700 0.089 0.000 0.973 62 T CA -0.366 61.807 62.100 0.122 0.000 0.996 62 T CB 2.056 71.031 68.868 0.178 0.000 0.927 62 T HN 0.032 nan 8.240 nan 0.000 0.456 63 Q N 1.823 121.641 119.800 0.031 0.000 2.133 63 Q HA -0.239 3.946 4.340 -0.259 0.000 0.208 63 Q C 2.195 178.229 176.000 0.057 0.000 0.991 63 Q CA 1.796 57.619 55.803 0.034 0.000 0.867 63 Q CB 0.003 28.744 28.738 0.005 0.000 0.911 63 Q HN 0.617 nan 8.270 nan 0.000 0.417 64 R N -0.369 120.165 120.500 0.057 0.000 2.276 64 R HA 0.108 4.293 4.340 -0.259 0.000 0.196 64 R C 0.055 176.400 176.300 0.076 0.000 0.961 64 R CA 0.358 56.492 56.100 0.056 0.000 1.024 64 R CB 0.183 30.507 30.300 0.041 0.000 0.940 64 R HN -0.182 nan 8.270 nan 0.000 0.480 65 K N 2.918 123.382 120.400 0.107 0.000 2.273 65 K HA 0.093 4.258 4.320 -0.259 0.000 0.287 65 K C -0.091 176.623 176.600 0.190 0.000 1.089 65 K CA 0.023 56.392 56.287 0.137 0.000 0.909 65 K CB 1.481 34.068 32.500 0.146 0.000 1.123 65 K HN 0.278 nan 8.250 nan 0.000 0.473 66 T N 0.336 114.984 114.554 0.156 0.000 2.816 66 T HA 0.285 4.480 4.350 -0.259 0.000 0.282 66 T C 0.249 175.068 174.700 0.198 0.000 0.993 66 T CA -0.796 61.394 62.100 0.150 0.000 0.994 66 T CB 1.454 70.355 68.868 0.054 0.000 1.025 66 T HN 0.525 nan 8.240 nan 0.000 0.529 67 R N 1.296 121.847 120.500 0.084 0.000 2.310 67 R HA 0.263 4.447 4.340 -0.259 0.000 0.324 67 R C -0.256 176.034 176.300 -0.016 0.000 0.955 67 R CA -0.441 55.579 56.100 -0.134 0.000 0.830 67 R CB 0.001 29.957 30.300 -0.572 0.000 1.154 67 R HN 0.855 nan 8.270 nan 0.000 0.458 68 N N 3.245 121.943 118.700 -0.004 0.000 2.721 68 N HA -0.218 4.367 4.740 -0.259 0.000 0.249 68 N C 0.503 175.939 175.510 -0.122 0.000 1.072 68 N CA 1.587 54.638 53.050 0.001 0.000 0.710 68 N CB -0.948 37.577 38.487 0.063 0.000 0.993 68 N HN 1.093 nan 8.380 nan 0.000 0.547 69 G N -2.072 106.620 108.800 -0.179 0.000 2.175 69 G HA2 -0.300 3.504 3.960 -0.259 0.000 0.244 69 G HA3 -0.300 3.504 3.960 -0.259 0.000 0.244 69 G C -0.121 174.417 174.900 -0.603 0.000 0.982 69 G CA 0.364 45.208 45.100 -0.427 0.000 0.641 69 G HN 0.397 nan 8.290 nan 0.000 0.527 70 F N 0.462 120.426 119.950 0.024 0.000 2.551 70 F HA 0.696 5.068 4.527 -0.259 0.000 0.316 70 F C 0.884 176.702 175.800 0.030 0.000 1.089 70 F CA -1.246 56.769 58.000 0.025 0.000 0.915 70 F CB 1.296 40.312 39.000 0.025 0.000 1.186 70 F HN -0.070 nan 8.300 nan 0.000 0.456 71 R N 0.544 121.179 120.500 0.226 0.000 2.734 71 R HA 0.346 4.530 4.340 -0.259 0.000 0.266 71 R C -0.889 175.481 176.300 0.117 0.000 1.044 71 R CA -0.311 55.875 56.100 0.144 0.000 1.128 71 R CB 0.862 31.221 30.300 0.098 0.000 1.010 71 R HN 0.460 nan 8.270 nan 0.000 0.461 72 V N 5.487 125.457 119.914 0.093 0.000 2.304 72 V HA 0.267 4.232 4.120 -0.259 0.000 0.278 72 V C -1.927 174.161 176.094 -0.010 0.000 1.018 72 V CA -2.341 60.001 62.300 0.070 0.000 0.814 72 V CB 1.352 33.256 31.823 0.135 0.000 1.021 72 V HN 0.710 nan 8.190 nan 0.000 0.440 73 P HA 0.060 nan 4.420 nan 0.000 0.267 73 P C -0.067 177.157 177.300 -0.127 0.000 1.201 73 P CA -0.075 62.910 63.100 -0.192 0.000 0.775 73 P CB 0.752 32.211 31.700 -0.402 0.000 0.854 74 L N 1.385 122.550 121.223 -0.096 0.000 2.525 74 L HA -0.024 4.160 4.340 -0.259 0.000 0.278 74 L C 2.037 178.855 176.870 -0.086 0.000 1.218 74 L CA -0.066 54.721 54.840 -0.087 0.000 0.878 74 L CB -0.030 41.984 42.059 -0.075 0.000 1.127 74 L HN 0.488 nan 8.230 nan 0.000 0.492 75 A N 3.244 126.004 122.820 -0.100 0.000 1.908 75 A HA -0.213 3.952 4.320 -0.259 0.000 0.218 75 A C 2.265 179.831 177.584 -0.031 0.000 1.181 75 A CA 1.766 53.761 52.037 -0.070 0.000 0.627 75 A CB -0.370 18.542 19.000 -0.146 0.000 0.818 75 A HN 0.841 nan 8.150 nan 0.000 0.445 76 R N 0.150 120.626 120.500 -0.040 0.000 2.189 76 R HA -0.022 4.162 4.340 -0.259 0.000 0.218 76 R C 1.842 178.157 176.300 0.026 0.000 1.074 76 R CA 1.722 57.835 56.100 0.022 0.000 0.991 76 R CB -0.477 29.871 30.300 0.081 0.000 0.883 76 R HN 0.697 nan 8.270 nan 0.000 0.457 77 E N -0.821 119.376 120.200 -0.005 0.000 2.072 77 E HA -0.090 4.105 4.350 -0.259 0.000 0.190 77 E C 1.564 178.156 176.600 -0.014 0.000 0.982 77 E CA 1.148 57.538 56.400 -0.017 0.000 0.803 77 E CB 0.178 29.850 29.700 -0.048 0.000 0.755 77 E HN 0.178 nan 8.360 nan 0.000 0.453 78 V N 0.473 120.377 119.914 -0.016 0.000 2.427 78 V HA -0.232 3.733 4.120 -0.259 0.000 0.248 78 V C 2.397 178.545 176.094 0.090 0.000 1.051 78 V CA 1.794 64.109 62.300 0.024 0.000 1.048 78 V CB -0.431 31.435 31.823 0.072 0.000 0.666 78 V HN 0.280 nan 8.190 nan 0.000 0.456 79 S N 0.506 116.265 115.700 0.098 0.000 2.348 79 S HA -0.223 4.091 4.470 -0.259 0.000 0.221 79 S C 1.957 176.615 174.600 0.097 0.000 1.033 79 S CA 2.003 60.280 58.200 0.128 0.000 1.010 79 S CB -0.413 62.851 63.200 0.107 0.000 0.891 79 S HN 0.666 nan 8.310 nan 0.000 0.442 80 N N 1.328 120.063 118.700 0.058 0.000 2.025 80 N HA -0.064 4.521 4.740 -0.259 0.000 0.194 80 N C 1.749 177.285 175.510 0.044 0.000 1.044 80 N CA 1.323 54.396 53.050 0.039 0.000 0.851 80 N CB -0.497 37.997 38.487 0.012 0.000 1.036 80 N HN 0.464 nan 8.380 nan 0.000 0.422 81 K N -0.149 120.271 120.400 0.034 0.000 2.283 81 K HA 0.086 4.251 4.320 -0.259 0.000 0.202 81 K C 1.391 178.018 176.600 0.046 0.000 1.048 81 K CA 0.653 56.957 56.287 0.029 0.000 0.948 81 K CB 0.311 32.816 32.500 0.008 0.000 0.742 81 K HN 0.180 nan 8.250 nan 0.000 0.458 82 I N -1.349 119.262 120.570 0.067 0.000 3.739 82 I HA -0.073 3.942 4.170 -0.259 0.000 0.272 82 I C 1.868 178.047 176.117 0.104 0.000 1.167 82 I CA 0.491 61.837 61.300 0.077 0.000 1.386 82 I CB -0.336 37.715 38.000 0.084 0.000 1.490 82 I HN -0.180 nan 8.210 nan 0.000 0.452 83 V N 1.687 121.685 119.914 0.141 0.000 2.453 83 V HA 0.019 3.984 4.120 -0.259 0.000 0.247 83 V C 1.591 177.822 176.094 0.229 0.000 1.048 83 V CA 1.318 63.734 62.300 0.192 0.000 1.049 83 V CB -1.136 30.842 31.823 0.260 0.000 0.672 83 V HN 0.411 nan 8.190 nan 0.000 0.457 84 G N -0.649 108.263 108.800 0.186 0.000 2.599 84 G HA2 0.444 4.249 3.960 -0.259 0.000 0.264 84 G HA3 0.444 4.249 3.960 -0.259 0.000 0.264 84 G C -0.897 174.169 174.900 0.276 0.000 1.200 84 G CA 0.153 45.362 45.100 0.182 0.000 0.896 84 G HN 0.591 nan 8.290 nan 0.000 0.536 85 Y N -2.012 118.321 120.300 0.055 0.000 2.620 85 Y HA 0.489 4.883 4.550 -0.259 0.000 0.331 85 Y C -0.135 175.791 175.900 0.044 0.000 1.173 85 Y CA -1.140 56.988 58.100 0.046 0.000 1.076 85 Y CB 0.794 39.284 38.460 0.050 0.000 1.336 85 Y HN 0.356 nan 8.280 nan 0.000 0.459 86 L N 0.603 121.892 121.223 0.111 0.000 2.200 86 L HA 0.127 4.312 4.340 -0.259 0.000 0.200 86 L C 0.168 177.087 176.870 0.081 0.000 1.072 86 L CA 0.829 55.683 54.840 0.022 0.000 0.787 86 L CB 0.181 42.267 42.059 0.045 0.000 0.957 86 L HN 0.745 nan 8.230 nan 0.000 0.459 87 D N 0.239 120.772 120.400 0.220 0.000 2.339 87 D HA 0.001 4.485 4.640 -0.259 0.000 0.241 87 D C 0.750 177.242 176.300 0.319 0.000 1.183 87 D CA 0.160 54.287 54.000 0.211 0.000 0.859 87 D CB 0.935 41.822 40.800 0.146 0.000 1.067 87 D HN 0.053 nan 8.370 nan 0.000 0.484 88 E N 2.339 122.690 120.200 0.252 0.000 2.481 88 E HA -0.068 4.127 4.350 -0.259 0.000 0.195 88 E C 0.330 177.030 176.600 0.167 0.000 1.047 88 E CA 0.097 56.663 56.400 0.278 0.000 0.867 88 E CB 0.125 29.943 29.700 0.198 0.000 0.858 88 E HN 0.643 nan 8.360 nan 0.000 0.513 89 E N 0.232 120.506 120.200 0.124 0.000 2.384 89 E HA 0.131 4.326 4.350 -0.259 0.000 0.266 89 E C 0.746 177.387 176.600 0.067 0.000 1.012 89 E CA 0.667 57.118 56.400 0.085 0.000 0.901 89 E CB 0.278 30.019 29.700 0.069 0.000 0.967 89 E HN 0.205 nan 8.360 nan 0.000 0.435 90 G N 2.733 111.567 108.800 0.056 0.000 2.189 90 G HA2 -0.352 3.453 3.960 -0.259 0.000 0.267 90 G HA3 -0.352 3.453 3.960 -0.259 0.000 0.267 90 G C 0.779 175.695 174.900 0.027 0.000 0.975 90 G CA 0.612 45.735 45.100 0.039 0.000 0.644 90 G HN 1.011 nan 8.290 nan 0.000 0.537 91 V N -1.163 118.773 119.914 0.036 0.000 3.573 91 V HA 0.525 4.490 4.120 -0.259 0.000 0.270 91 V C 1.426 177.548 176.094 0.045 0.000 1.221 91 V CA 0.453 62.760 62.300 0.012 0.000 1.163 91 V CB -0.278 31.546 31.823 0.001 0.000 0.847 91 V HN 0.411 nan 8.190 nan 0.000 0.468 92 L N 1.149 122.410 121.223 0.063 0.000 2.452 92 L HA 0.341 4.526 4.340 -0.259 0.000 0.267 92 L C 0.393 177.303 176.870 0.067 0.000 1.188 92 L CA 0.046 54.933 54.840 0.078 0.000 0.821 92 L CB 0.274 42.383 42.059 0.083 0.000 1.102 92 L HN 0.174 nan 8.230 nan 0.000 0.470 93 D N 1.727 122.177 120.400 0.083 0.000 2.365 93 D HA 0.021 4.506 4.640 -0.259 0.000 0.237 93 D C 0.648 176.979 176.300 0.051 0.000 1.190 93 D CA -0.246 53.795 54.000 0.067 0.000 0.867 93 D CB 1.263 42.121 40.800 0.097 0.000 1.050 93 D HN 0.426 nan 8.370 nan 0.000 0.491 94 Q N 2.226 122.045 119.800 0.032 0.000 2.439 94 Q HA -0.122 4.063 4.340 -0.259 0.000 0.211 94 Q C 0.482 176.489 176.000 0.013 0.000 0.978 94 Q CA 0.750 56.569 55.803 0.027 0.000 0.897 94 Q CB 0.090 28.840 28.738 0.020 0.000 0.956 94 Q HN 0.356 nan 8.270 nan 0.000 0.483 95 N N 0.217 118.910 118.700 -0.011 0.000 2.466 95 N HA 0.066 4.651 4.740 -0.259 0.000 0.272 95 N C -1.296 174.161 175.510 -0.087 0.000 1.455 95 N CA -0.052 52.973 53.050 -0.042 0.000 0.875 95 N CB 0.574 39.025 38.487 -0.061 0.000 1.372 95 N HN -0.152 nan 8.380 nan 0.000 0.492 96 R N 0.375 120.850 120.500 -0.041 0.000 2.510 96 R HA 0.300 4.485 4.340 -0.259 0.000 0.287 96 R C -0.268 176.108 176.300 0.127 0.000 1.084 96 R CA -0.460 55.613 56.100 -0.044 0.000 0.934 96 R CB 1.002 31.206 30.300 -0.160 0.000 1.201 96 R HN 0.297 nan 8.270 nan 0.000 0.431 97 S N 1.291 117.095 115.700 0.174 0.000 2.617 97 S HA 0.080 4.394 4.470 -0.259 0.000 0.255 97 S C 1.205 175.953 174.600 0.247 0.000 1.318 97 S CA -0.582 57.727 58.200 0.182 0.000 0.978 97 S CB 0.673 63.955 63.200 0.137 0.000 0.961 97 S HN 0.552 nan 8.310 nan 0.000 0.582 98 L N 0.073 121.409 121.223 0.189 0.000 2.465 98 L HA 0.208 4.393 4.340 -0.259 0.000 0.224 98 L C 1.821 178.798 176.870 0.179 0.000 1.145 98 L CA 1.037 55.984 54.840 0.179 0.000 0.834 98 L CB -0.994 41.140 42.059 0.125 0.000 0.944 98 L HN 0.780 nan 8.230 nan 0.000 0.451 99 L N -1.498 119.831 121.223 0.177 0.000 2.156 99 L HA -0.110 4.074 4.340 -0.259 0.000 0.208 99 L C 2.192 179.304 176.870 0.404 0.000 1.095 99 L CA 1.455 56.376 54.840 0.136 0.000 0.770 99 L CB -0.870 41.117 42.059 -0.120 0.000 0.914 99 L HN 0.342 nan 8.230 nan 0.000 0.439 100 F N -0.071 120.106 119.950 0.379 0.000 2.065 100 F HA -0.303 4.067 4.527 -0.262 0.000 0.298 100 F C 2.486 178.464 175.800 0.297 0.000 1.112 100 F CA 2.389 60.617 58.000 0.381 0.000 1.212 100 F CB -0.572 38.594 39.000 0.276 0.000 0.975 100 F HN 0.222 nan 8.300 nan 0.000 0.476 101 M N 0.259 119.907 119.600 0.080 0.000 2.080 101 M HA -0.239 4.086 4.480 -0.259 0.000 0.260 101 M C 2.176 178.421 176.300 -0.093 0.000 1.068 101 M CA 2.016 57.267 55.300 -0.082 0.000 1.109 101 M CB -1.001 31.628 32.600 0.048 0.000 1.342 101 M HN 0.374 nan 8.290 nan 0.000 0.405 102 Q N -0.099 119.705 119.800 0.008 0.000 2.084 102 Q HA -0.205 3.980 4.340 -0.259 0.000 0.202 102 Q C 1.910 177.875 176.000 -0.059 0.000 0.978 102 Q CA 2.232 58.020 55.803 -0.026 0.000 0.844 102 Q CB -0.914 27.841 28.738 0.029 0.000 0.898 102 Q HN 0.714 nan 8.270 nan 0.000 0.426 103 W N 0.156 121.342 121.300 -0.190 0.000 2.363 103 W HA -0.135 4.367 4.660 -0.263 0.000 0.296 103 W C 1.657 177.874 176.519 -0.503 0.000 1.212 103 W CA 1.396 58.572 57.345 -0.280 0.000 1.260 103 W CB -0.413 28.903 29.460 -0.241 0.000 1.131 103 W HN 0.340 nan 8.180 nan 0.000 0.530 104 G N 0.345 108.840 108.800 -0.508 0.000 2.476 104 G HA2 -0.396 3.409 3.960 -0.259 0.000 0.218 104 G HA3 -0.396 3.409 3.960 -0.259 0.000 0.218 104 G C 1.401 175.895 174.900 -0.677 0.000 1.164 104 G CA 1.308 46.083 45.100 -0.542 0.000 0.768 104 G HN 0.416 nan 8.290 nan 0.000 0.560 105 Q N -0.562 118.885 119.800 -0.589 0.000 2.123 105 Q HA -0.031 4.154 4.340 -0.259 0.000 0.199 105 Q C 2.565 178.115 176.000 -0.750 0.000 0.966 105 Q CA 0.531 55.919 55.803 -0.693 0.000 0.845 105 Q CB -0.098 28.313 28.738 -0.545 0.000 0.907 105 Q HN 0.393 nan 8.270 nan 0.000 0.439 106 I N 0.231 120.428 120.570 -0.621 0.000 2.113 106 I HA -0.254 3.761 4.170 -0.259 0.000 0.238 106 I C 2.373 178.170 176.117 -0.534 0.000 1.070 106 I CA 1.029 61.969 61.300 -0.600 0.000 1.332 106 I CB -1.147 36.387 38.000 -0.778 0.000 1.044 106 I HN 0.129 nan 8.210 nan 0.000 0.402 107 V N 1.282 120.798 119.914 -0.663 0.000 2.287 107 V HA -0.320 3.645 4.120 -0.259 0.000 0.248 107 V C 2.474 178.596 176.094 0.046 0.000 1.053 107 V CA 2.262 64.407 62.300 -0.258 0.000 1.027 107 V CB -0.773 31.001 31.823 -0.082 0.000 0.646 107 V HN 0.490 nan 8.190 nan 0.000 0.447 108 D N -0.553 119.748 120.400 -0.165 0.000 2.123 108 D HA -0.242 4.243 4.640 -0.259 0.000 0.196 108 D C 1.939 178.287 176.300 0.080 0.000 0.992 108 D CA 1.845 55.761 54.000 -0.140 0.000 0.833 108 D CB -0.223 40.082 40.800 -0.825 0.000 0.954 108 D HN 0.701 nan 8.370 nan 0.000 0.455 109 H N -0.596 118.390 119.070 -0.140 0.000 2.495 109 H HA -0.067 4.333 4.556 -0.260 0.000 0.287 109 H C 1.687 177.003 175.328 -0.021 0.000 1.033 109 H CA 0.580 56.574 56.048 -0.090 0.000 1.307 109 H CB 0.388 30.087 29.762 -0.106 0.000 1.401 109 H HN 0.182 nan 8.280 nan 0.000 0.555 110 D N 0.762 121.234 120.400 0.120 0.000 2.149 110 D HA -0.090 4.395 4.640 -0.259 0.000 0.201 110 D C 2.049 178.445 176.300 0.160 0.000 0.972 110 D CA 0.632 54.707 54.000 0.125 0.000 0.835 110 D CB 0.320 41.190 40.800 0.117 0.000 0.966 110 D HN 0.362 nan 8.370 nan 0.000 0.476 111 L N 0.096 121.436 121.223 0.195 0.000 2.127 111 L HA 0.092 4.276 4.340 -0.259 0.000 0.203 111 L C 0.651 177.606 176.870 0.141 0.000 1.080 111 L CA 0.650 55.598 54.840 0.180 0.000 0.768 111 L CB -0.053 42.153 42.059 0.245 0.000 0.924 111 L HN 0.035 nan 8.230 nan 0.000 0.444 112 D N -1.905 118.599 120.400 0.172 0.000 2.661 112 D HA 0.352 4.836 4.640 -0.259 0.000 0.228 112 D C -1.497 174.916 176.300 0.189 0.000 1.210 112 D CA -0.411 53.677 54.000 0.146 0.000 0.826 112 D CB 3.053 43.937 40.800 0.140 0.000 1.542 112 D HN -0.220 nan 8.370 nan 0.000 0.447 113 F N 0.738 120.666 119.950 -0.037 0.000 2.722 113 F HA 0.522 4.895 4.527 -0.257 0.000 0.336 113 F C -1.713 174.043 175.800 -0.073 0.000 1.216 113 F CA -0.934 57.019 58.000 -0.080 0.000 1.065 113 F CB 1.775 40.708 39.000 -0.112 0.000 1.325 113 F HN 0.605 nan 8.300 nan 0.000 0.524 114 A N 7.736 130.449 122.820 -0.178 0.000 2.654 114 A HA 0.703 4.868 4.320 -0.259 0.000 0.345 114 A C -2.530 174.763 177.584 -0.485 0.000 1.368 114 A CA -1.401 50.482 52.037 -0.257 0.000 0.895 114 A CB -0.337 18.675 19.000 0.019 0.000 1.143 114 A HN 0.459 nan 8.150 nan 0.000 0.490 115 P HA 0.048 nan 4.420 nan 0.000 0.276 115 P C 0.218 177.274 177.300 -0.407 0.000 1.264 115 P CA 0.012 62.600 63.100 -0.853 0.000 0.815 115 P CB 0.474 31.610 31.700 -0.939 0.000 1.121 116 E N -1.676 118.333 120.200 -0.318 0.000 2.250 116 E HA 0.317 4.512 4.350 -0.259 0.000 0.265 116 E C -0.661 175.841 176.600 -0.163 0.000 1.033 116 E CA -0.852 55.442 56.400 -0.177 0.000 0.888 116 E CB 0.027 29.658 29.700 -0.115 0.000 1.151 116 E HN 0.351 nan 8.360 nan 0.000 0.412 117 T N -0.747 113.766 114.554 -0.070 0.000 2.738 117 T HA -0.057 4.138 4.350 -0.259 0.000 0.277 117 T C 0.835 175.453 174.700 -0.136 0.000 0.981 117 T CA 0.182 62.239 62.100 -0.072 0.000 1.211 117 T CB 0.355 69.239 68.868 0.026 0.000 0.932 117 T HN 0.706 nan 8.240 nan 0.000 0.522 118 E N 0.980 121.078 120.200 -0.170 0.000 2.301 118 E HA -0.184 4.011 4.350 -0.259 0.000 0.202 118 E C 0.992 177.507 176.600 -0.142 0.000 1.017 118 E CA 0.460 56.759 56.400 -0.168 0.000 0.831 118 E CB -0.133 29.464 29.700 -0.172 0.000 0.742 118 E HN 0.708 nan 8.360 nan 0.000 0.491 119 L N 0.352 121.502 121.223 -0.122 0.000 2.505 119 L HA 0.146 4.330 4.340 -0.259 0.000 0.275 119 L C 0.220 177.019 176.870 -0.118 0.000 1.264 119 L CA 0.690 55.471 54.840 -0.099 0.000 1.148 119 L CB 0.105 42.128 42.059 -0.060 0.000 1.377 119 L HN -0.014 nan 8.230 nan 0.000 0.442 120 G N 1.764 110.485 108.800 -0.133 0.000 4.775 120 G HA2 0.278 4.083 3.960 -0.259 0.000 0.222 120 G HA3 0.278 4.083 3.960 -0.259 0.000 0.222 120 G C -0.519 174.307 174.900 -0.124 0.000 0.974 120 G CA 0.124 45.130 45.100 -0.156 0.000 0.614 120 G HN 0.560 nan 8.290 nan 0.000 0.427 121 S N -0.375 115.266 115.700 -0.098 0.000 2.130 121 S HA 0.442 4.757 4.470 -0.259 0.000 0.165 121 S C 0.115 174.677 174.600 -0.063 0.000 1.677 121 S CA -0.678 57.476 58.200 -0.077 0.000 1.227 121 S CB 0.122 63.281 63.200 -0.069 0.000 1.115 121 S HN 0.658 nan 8.310 nan 0.000 0.452 122 N N 1.630 120.294 118.700 -0.061 0.000 2.688 122 N HA -0.173 4.411 4.740 -0.259 0.000 0.261 122 N C -0.517 174.967 175.510 -0.043 0.000 1.116 122 N CA 0.801 53.825 53.050 -0.042 0.000 0.689 122 N CB -0.464 38.008 38.487 -0.025 0.000 0.882 122 N HN 0.976 nan 8.380 nan 0.000 0.554 123 E N 0.927 121.088 120.200 -0.066 0.000 2.312 123 E HA 0.266 4.461 4.350 -0.259 0.000 0.267 123 E C 0.518 177.077 176.600 -0.069 0.000 0.894 123 E CA -0.885 55.446 56.400 -0.115 0.000 0.773 123 E CB 0.792 30.402 29.700 -0.150 0.000 1.241 123 E HN 0.448 nan 8.360 nan 0.000 0.432 124 H N 1.065 120.150 119.070 0.025 0.000 2.575 124 H HA 0.204 4.605 4.556 -0.259 0.000 0.267 124 H C 0.816 176.192 175.328 0.079 0.000 0.966 124 H CA 0.097 56.173 56.048 0.047 0.000 1.165 124 H CB 0.441 30.239 29.762 0.061 0.000 1.433 124 H HN 0.391 nan 8.280 nan 0.000 0.544 125 S N 0.917 116.549 115.700 -0.114 0.000 2.440 125 S HA -0.105 4.210 4.470 -0.259 0.000 0.238 125 S C 1.968 176.687 174.600 0.198 0.000 1.010 125 S CA 1.053 59.286 58.200 0.056 0.000 0.972 125 S CB -0.100 63.102 63.200 0.003 0.000 0.774 125 S HN 0.475 nan 8.310 nan 0.000 0.501 126 K N 0.067 120.544 120.400 0.128 0.000 2.076 126 K HA -0.041 4.123 4.320 -0.259 0.000 0.204 126 K C 2.426 179.180 176.600 0.257 0.000 1.051 126 K CA 1.545 57.942 56.287 0.183 0.000 0.949 126 K CB -0.162 32.282 32.500 -0.093 0.000 0.726 126 K HN 0.536 nan 8.250 nan 0.000 0.443 127 T N -1.266 113.393 114.554 0.175 0.000 2.851 127 T HA -0.173 4.022 4.350 -0.259 0.000 0.262 127 T C 1.970 176.757 174.700 0.146 0.000 1.043 127 T CA 0.940 63.128 62.100 0.147 0.000 1.140 127 T CB -0.222 68.713 68.868 0.111 0.000 0.872 127 T HN 0.209 nan 8.240 nan 0.000 0.446 128 Q N 0.059 120.003 119.800 0.240 0.000 2.135 128 Q HA -0.157 4.028 4.340 -0.259 0.000 0.204 128 Q C 2.493 178.622 176.000 0.215 0.000 0.981 128 Q CA 1.811 57.789 55.803 0.293 0.000 0.856 128 Q CB -0.728 28.237 28.738 0.379 0.000 0.902 128 Q HN 0.653 nan 8.270 nan 0.000 0.425 129 c N 0.365 119.093 118.600 0.215 0.000 2.453 129 c HA -0.090 4.324 4.570 -0.259 0.000 0.277 129 c C 2.541 176.670 174.090 0.065 0.000 1.262 129 c CA 1.306 57.726 56.329 0.152 0.000 1.718 129 c CB -0.884 41.769 42.510 0.237 0.000 2.031 129 c HN 0.762 nan 8.230 nan 0.000 0.480 130 E N -0.038 120.237 120.200 0.125 0.000 2.038 130 E HA -0.212 3.983 4.350 -0.259 0.000 0.195 130 E C 2.209 178.764 176.600 -0.074 0.000 1.000 130 E CA 1.527 57.966 56.400 0.065 0.000 0.803 130 E CB -0.096 29.702 29.700 0.163 0.000 0.750 130 E HN 0.635 nan 8.360 nan 0.000 0.448 131 E N -0.477 119.612 120.200 -0.186 0.000 2.028 131 E HA -0.136 4.059 4.350 -0.259 0.000 0.190 131 E C 1.422 177.680 176.600 -0.569 0.000 0.984 131 E CA 1.098 57.191 56.400 -0.512 0.000 0.800 131 E CB -0.058 29.061 29.700 -0.969 0.000 0.758 131 E HN 0.482 nan 8.360 nan 0.000 0.448 132 Y N -1.022 119.286 120.300 0.012 0.000 2.607 132 Y HA 0.219 4.614 4.550 -0.259 0.000 0.266 132 Y C 0.577 176.458 175.900 -0.032 0.000 1.178 132 Y CA -0.615 57.481 58.100 -0.006 0.000 1.226 132 Y CB -0.277 38.185 38.460 0.003 0.000 1.144 132 Y HN -0.035 nan 8.280 nan 0.000 0.528 133 c N 1.783 120.393 118.600 0.018 0.000 4.114 133 c HA -0.199 4.216 4.570 -0.259 0.000 0.300 133 c C 0.319 174.393 174.090 -0.026 0.000 1.423 133 c CA -0.642 55.657 56.329 -0.049 0.000 2.034 133 c CB -2.728 39.722 42.510 -0.100 0.000 1.299 133 c HN 0.307 nan 8.230 nan 0.000 0.727 134 I N 1.560 122.148 120.570 0.030 0.000 2.294 134 I HA 0.171 4.185 4.170 -0.259 0.000 0.295 134 I C 0.759 176.869 176.117 -0.012 0.000 1.098 134 I CA 0.676 61.987 61.300 0.018 0.000 1.277 134 I CB 0.215 38.259 38.000 0.075 0.000 1.434 134 I HN 0.589 nan 8.210 nan 0.000 0.498 135 Q N 5.401 125.147 119.800 -0.091 0.000 2.337 135 Q HA 0.501 4.686 4.340 -0.259 0.000 0.270 135 Q C -0.222 175.717 176.000 -0.102 0.000 1.002 135 Q CA -0.138 55.574 55.803 -0.153 0.000 0.888 135 Q CB 1.078 29.594 28.738 -0.369 0.000 1.222 135 Q HN 0.886 nan 8.270 nan 0.000 0.400 136 G N 2.960 111.811 108.800 0.084 0.000 2.387 136 G HA2 0.278 4.083 3.960 -0.259 0.000 0.309 136 G HA3 0.278 4.083 3.960 -0.259 0.000 0.309 136 G C -1.300 173.815 174.900 0.359 0.000 1.641 136 G CA -0.187 45.061 45.100 0.247 0.000 0.904 136 G HN 0.789 nan 8.290 nan 0.000 0.661 137 D N 0.492 121.122 120.400 0.384 0.000 3.452 137 D HA -0.234 4.250 4.640 -0.259 0.000 0.164 137 D C 1.211 177.651 176.300 0.234 0.000 1.074 137 D CA 1.293 55.419 54.000 0.210 0.000 1.069 137 D CB -0.359 40.534 40.800 0.155 0.000 0.527 137 D HN 0.481 nan 8.370 nan 0.000 0.558 138 N N 0.043 118.873 118.700 0.216 0.000 2.521 138 N HA 0.011 4.596 4.740 -0.259 0.000 0.188 138 N C 0.466 176.194 175.510 0.363 0.000 1.146 138 N CA 0.272 53.477 53.050 0.259 0.000 0.893 138 N CB -0.169 38.466 38.487 0.248 0.000 0.975 138 N HN 0.359 nan 8.380 nan 0.000 0.451 139 c N 1.419 120.220 118.600 0.334 0.000 2.373 139 c HA 0.387 4.802 4.570 -0.259 0.000 0.354 139 c C -0.228 174.049 174.090 0.313 0.000 1.249 139 c CA -0.665 55.770 56.329 0.176 0.000 1.784 139 c CB -1.667 40.925 42.510 0.136 0.000 2.408 139 c HN 0.260 nan 8.230 nan 0.000 0.542 140 F N 9.208 129.214 119.950 0.092 0.000 2.710 140 F HA 0.472 4.843 4.527 -0.259 0.000 0.345 140 F C -2.480 173.318 175.800 -0.003 0.000 1.362 140 F CA -3.101 54.994 58.000 0.159 0.000 1.175 140 F CB 0.379 39.633 39.000 0.423 0.000 1.561 140 F HN 0.455 nan 8.300 nan 0.000 0.593 141 P HA 0.087 nan 4.420 nan 0.000 0.267 141 P C -0.059 176.965 177.300 -0.460 0.000 1.200 141 P CA 0.309 63.239 63.100 -0.284 0.000 0.772 141 P CB 0.876 32.430 31.700 -0.244 0.000 0.855 142 I N 3.191 123.490 120.570 -0.452 0.000 2.281 142 I HA 0.126 4.140 4.170 -0.259 0.000 0.293 142 I C 0.598 176.409 176.117 -0.508 0.000 1.085 142 I CA -0.428 60.579 61.300 -0.487 0.000 1.257 142 I CB 0.113 37.881 38.000 -0.387 0.000 1.430 142 I HN 0.121 nan 8.210 nan 0.000 0.489 143 M N 6.276 125.629 119.600 -0.411 0.000 2.238 143 M HA 0.286 4.611 4.480 -0.259 0.000 0.347 143 M C -0.222 175.920 176.300 -0.263 0.000 1.173 143 M CA 0.088 55.169 55.300 -0.364 0.000 1.147 143 M CB -0.221 32.249 32.600 -0.216 0.000 1.547 143 M HN 0.242 nan 8.290 nan 0.000 0.455 144 F N 4.487 124.366 119.950 -0.117 0.000 2.399 144 F HA 0.323 4.694 4.527 -0.259 0.000 0.342 144 F C -1.359 174.393 175.800 -0.081 0.000 1.106 144 F CA -1.572 56.367 58.000 -0.101 0.000 1.196 144 F CB 0.671 39.615 39.000 -0.094 0.000 1.163 144 F HN 0.392 nan 8.300 nan 0.000 0.547 145 P HA 0.120 nan 4.420 nan 0.000 0.278 145 P C -1.108 176.213 177.300 0.035 0.000 1.258 145 P CA -0.735 62.393 63.100 0.046 0.000 0.811 145 P CB 0.900 32.610 31.700 0.016 0.000 1.063 146 K N 1.511 121.918 120.400 0.012 0.000 2.380 146 K HA 0.024 4.189 4.320 -0.259 0.000 0.267 146 K C 0.778 177.369 176.600 -0.014 0.000 0.990 146 K CA 0.142 56.430 56.287 0.001 0.000 0.946 146 K CB -0.527 31.971 32.500 -0.003 0.000 0.937 146 K HN 0.497 nan 8.250 nan 0.000 0.491 147 N N -0.101 118.584 118.700 -0.025 0.000 2.909 147 N HA -0.190 4.394 4.740 -0.259 0.000 0.242 147 N C -0.499 174.975 175.510 -0.060 0.000 0.975 147 N CA 1.081 54.109 53.050 -0.037 0.000 0.921 147 N CB -1.057 37.413 38.487 -0.027 0.000 1.112 147 N HN 0.722 nan 8.380 nan 0.000 0.581 148 D N 0.977 121.330 120.400 -0.079 0.000 2.317 148 D HA 0.170 4.654 4.640 -0.259 0.000 0.252 148 D C -1.299 174.875 176.300 -0.210 0.000 1.174 148 D CA -1.661 52.253 54.000 -0.143 0.000 0.866 148 D CB 1.236 41.932 40.800 -0.173 0.000 1.127 148 D HN 0.004 nan 8.370 nan 0.000 0.467 149 P HA -0.169 nan 4.420 nan 0.000 0.217 149 P C 0.968 178.108 177.300 -0.267 0.000 1.151 149 P CA 1.379 64.370 63.100 -0.182 0.000 0.849 149 P CB 0.275 31.890 31.700 -0.141 0.000 0.787 150 K N -0.901 119.232 120.400 -0.445 0.000 2.360 150 K HA -0.085 4.080 4.320 -0.259 0.000 0.201 150 K C 1.911 178.162 176.600 -0.581 0.000 1.046 150 K CA 0.730 56.647 56.287 -0.617 0.000 0.940 150 K CB -0.538 31.327 32.500 -1.059 0.000 0.748 150 K HN 0.214 nan 8.250 nan 0.000 0.465 151 L N 0.857 121.801 121.223 -0.465 0.000 2.093 151 L HA -0.183 4.002 4.340 -0.259 0.000 0.208 151 L C 2.060 178.865 176.870 -0.108 0.000 1.085 151 L CA 1.075 55.797 54.840 -0.196 0.000 0.755 151 L CB -0.251 41.748 42.059 -0.100 0.000 0.904 151 L HN 0.083 nan 8.230 nan 0.000 0.435 152 K N -1.224 119.104 120.400 -0.120 0.000 2.280 152 K HA -0.128 4.037 4.320 -0.259 0.000 0.202 152 K C 1.760 178.323 176.600 -0.060 0.000 1.047 152 K CA 1.526 57.769 56.287 -0.073 0.000 0.942 152 K CB -0.186 32.271 32.500 -0.071 0.000 0.739 152 K HN 0.254 nan 8.250 nan 0.000 0.457 153 T N -1.307 113.197 114.554 -0.084 0.000 2.993 153 T HA 0.127 4.322 4.350 -0.259 0.000 0.260 153 T C 1.221 175.901 174.700 -0.034 0.000 0.939 153 T CA -0.069 62.000 62.100 -0.053 0.000 0.886 153 T CB 0.488 69.322 68.868 -0.056 0.000 1.209 153 T HN 0.071 nan 8.240 nan 0.000 0.518 154 Q N -0.385 119.388 119.800 -0.044 0.000 2.431 154 Q HA 0.491 4.676 4.340 -0.259 0.000 0.244 154 Q C 1.016 177.066 176.000 0.084 0.000 0.880 154 Q CA 0.369 56.182 55.803 0.016 0.000 0.954 154 Q CB 1.541 30.285 28.738 0.009 0.000 1.105 154 Q HN 0.564 nan 8.270 nan 0.000 0.558 155 G N 0.426 109.304 108.800 0.129 0.000 2.236 155 G HA2 -0.123 3.682 3.960 -0.259 0.000 0.231 155 G HA3 -0.123 3.682 3.960 -0.259 0.000 0.231 155 G C -0.662 174.397 174.900 0.265 0.000 1.334 155 G CA -0.400 44.781 45.100 0.135 0.000 1.137 155 G HN -0.039 nan 8.290 nan 0.000 0.482 156 K N -0.435 120.038 120.400 0.121 0.000 2.354 156 K HA 0.354 4.519 4.320 -0.259 0.000 0.194 156 K C 0.692 177.085 176.600 -0.346 0.000 1.038 156 K CA 1.072 57.411 56.287 0.087 0.000 1.052 156 K CB 0.716 33.219 32.500 0.006 0.000 0.861 156 K HN 1.059 nan 8.250 nan 0.000 0.535 157 c N -1.797 116.415 118.600 -0.647 0.000 3.314 157 c HA 0.645 5.060 4.570 -0.259 0.000 0.344 157 c C -1.165 172.368 174.090 -0.928 0.000 1.461 157 c CA -1.294 54.399 56.329 -1.060 0.000 1.249 157 c CB 1.223 43.410 42.510 -0.539 0.000 1.632 157 c HN -0.014 nan 8.230 nan 0.000 0.452 158 M N 1.794 120.940 119.600 -0.757 0.000 2.393 158 M HA 0.466 4.791 4.480 -0.259 0.000 0.316 158 M C -2.631 173.504 176.300 -0.274 0.000 1.087 158 M CA -1.371 53.619 55.300 -0.515 0.000 0.937 158 M CB 2.092 34.437 32.600 -0.426 0.000 1.668 158 M HN 0.459 nan 8.290 nan 0.000 0.438 159 P HA 0.154 nan 4.420 nan 0.000 0.269 159 P C -1.347 175.941 177.300 -0.019 0.000 1.211 159 P CA 0.382 63.410 63.100 -0.121 0.000 0.781 159 P CB 0.357 31.943 31.700 -0.191 0.000 0.877 160 F N 1.880 121.549 119.950 -0.468 0.000 2.656 160 F HA 0.409 4.781 4.527 -0.259 0.000 0.326 160 F C -2.020 173.458 175.800 -0.537 0.000 1.109 160 F CA -0.518 57.301 58.000 -0.302 0.000 1.086 160 F CB 0.737 39.610 39.000 -0.211 0.000 1.324 160 F HN 0.057 nan 8.300 nan 0.000 0.511 161 F N 5.320 125.120 119.950 -0.249 0.000 2.493 161 F HA 0.582 4.954 4.527 -0.259 0.000 0.329 161 F C 0.301 175.987 175.800 -0.191 0.000 1.126 161 F CA -0.874 57.083 58.000 -0.071 0.000 0.937 161 F CB 1.715 40.676 39.000 -0.065 0.000 1.146 161 F HN 0.272 nan 8.300 nan 0.000 0.442 162 R N 1.621 122.273 120.500 0.255 0.000 2.697 162 R HA 0.324 4.509 4.340 -0.259 0.000 0.265 162 R C 0.216 176.585 176.300 0.115 0.000 1.009 162 R CA -0.128 56.114 56.100 0.237 0.000 1.099 162 R CB 0.302 30.728 30.300 0.210 0.000 0.965 162 R HN 0.753 nan 8.270 nan 0.000 0.428 163 A N 1.856 124.738 122.820 0.105 0.000 2.425 163 A HA 0.295 4.459 4.320 -0.259 0.000 0.242 163 A C 0.669 178.285 177.584 0.052 0.000 1.077 163 A CA 0.130 52.184 52.037 0.028 0.000 0.781 163 A CB 0.232 19.245 19.000 0.021 0.000 1.020 163 A HN 0.784 nan 8.150 nan 0.000 0.494 164 G N 0.185 108.964 108.800 -0.035 0.000 2.380 164 G HA2 0.445 4.250 3.960 -0.259 0.000 0.242 164 G HA3 0.445 4.250 3.960 -0.259 0.000 0.242 164 G C -0.215 174.706 174.900 0.036 0.000 1.298 164 G CA 0.103 45.175 45.100 -0.046 0.000 0.878 164 G HN 0.965 nan 8.290 nan 0.000 0.542 165 F N 0.969 120.822 119.950 -0.161 0.000 2.618 165 F HA 0.752 5.124 4.527 -0.259 0.000 0.332 165 F C -0.388 175.306 175.800 -0.177 0.000 1.061 165 F CA -1.748 56.153 58.000 -0.164 0.000 0.974 165 F CB 1.500 40.408 39.000 -0.154 0.000 1.310 165 F HN 0.409 nan 8.300 nan 0.000 0.491 166 V N 1.390 121.237 119.914 -0.111 0.000 2.607 166 V HA 0.375 4.340 4.120 -0.259 0.000 0.289 166 V C -0.490 175.370 176.094 -0.389 0.000 1.053 166 V CA -0.662 61.495 62.300 -0.239 0.000 0.996 166 V CB 0.726 32.466 31.823 -0.138 0.000 0.995 166 V HN 1.165 nan 8.190 nan 0.000 0.476 167 c N 5.850 124.204 118.600 -0.411 0.000 2.446 167 c HA -0.106 4.309 4.570 -0.259 0.000 0.272 167 c C -1.204 172.544 174.090 -0.570 0.000 0.882 167 c CA -0.640 55.391 56.329 -0.497 0.000 2.846 167 c CB -2.855 39.245 42.510 -0.684 0.000 1.653 167 c HN 1.148 nan 8.230 nan 0.000 0.373 168 P HA -0.247 nan 4.420 nan 0.000 0.299 168 P C 0.732 177.669 177.300 -0.605 0.000 1.970 168 P CA 2.370 65.240 63.100 -0.384 0.000 1.766 168 P CB -0.370 31.200 31.700 -0.215 0.000 0.236 169 T N -5.458 108.822 114.554 -0.457 0.000 2.964 169 T HA 0.331 4.526 4.350 -0.259 0.000 0.250 169 T C -1.586 172.948 174.700 -0.277 0.000 0.982 169 T CA 0.399 62.217 62.100 -0.470 0.000 0.959 169 T CB -0.852 67.833 68.868 -0.305 0.000 1.141 169 T HN 0.157 nan 8.240 nan 0.000 0.494 170 P HA 0.372 nan 4.420 nan 0.000 0.223 170 P C -2.008 175.356 177.300 0.107 0.000 1.128 170 P CA 0.023 63.121 63.100 -0.002 0.000 0.664 170 P CB -0.982 30.704 31.700 -0.023 0.000 0.973 171 P HA 0.259 nan 4.420 nan 0.000 0.276 171 P C -1.136 176.338 177.300 0.290 0.000 1.253 171 P CA 0.704 63.889 63.100 0.141 0.000 0.766 171 P CB -0.122 31.626 31.700 0.080 0.000 0.845 172 Y N 1.413 121.761 120.300 0.081 0.000 2.702 172 Y HA 0.201 4.596 4.550 -0.258 0.000 0.336 172 Y C 0.380 176.259 175.900 -0.034 0.000 1.203 172 Y CA -0.397 57.736 58.100 0.055 0.000 1.072 172 Y CB 1.757 40.314 38.460 0.160 0.000 1.327 172 Y HN 0.371 nan 8.280 nan 0.000 0.456 173 Q N -0.672 118.926 119.800 -0.336 0.000 2.273 173 Q HA 0.052 4.236 4.340 -0.259 0.000 0.167 173 Q C 1.131 176.966 176.000 -0.275 0.000 0.686 173 Q CA 0.419 56.064 55.803 -0.264 0.000 0.898 173 Q CB 0.260 28.859 28.738 -0.232 0.000 1.202 173 Q HN 0.455 nan 8.270 nan 0.000 0.365 174 S N 0.690 116.151 115.700 -0.398 0.000 2.461 174 S HA -0.063 4.252 4.470 -0.259 0.000 0.246 174 S C 0.551 175.083 174.600 -0.114 0.000 1.007 174 S CA 1.121 59.175 58.200 -0.243 0.000 0.976 174 S CB -0.037 62.993 63.200 -0.283 0.000 0.763 174 S HN 0.225 nan 8.310 nan 0.000 0.508 175 L N -1.292 119.890 121.223 -0.068 0.000 2.389 175 L HA 0.655 4.839 4.340 -0.259 0.000 0.249 175 L C -0.878 175.990 176.870 -0.004 0.000 1.083 175 L CA -0.936 53.893 54.840 -0.018 0.000 0.876 175 L CB 1.436 43.461 42.059 -0.057 0.000 1.489 175 L HN 0.052 nan 8.230 nan 0.000 0.412 176 A N 1.387 124.218 122.820 0.019 0.000 2.511 176 A HA 0.228 4.392 4.320 -0.259 0.000 0.242 176 A C 0.044 177.646 177.584 0.031 0.000 1.069 176 A CA 0.031 52.096 52.037 0.048 0.000 0.763 176 A CB 0.006 19.093 19.000 0.144 0.000 1.001 176 A HN 0.679 nan 8.150 nan 0.000 0.498 177 R N 1.766 122.214 120.500 -0.087 0.000 2.449 177 R HA 0.169 4.353 4.340 -0.259 0.000 0.296 177 R C -0.778 175.553 176.300 0.052 0.000 1.047 177 R CA 0.479 56.505 56.100 -0.124 0.000 1.018 177 R CB 0.324 30.320 30.300 -0.506 0.000 0.962 177 R HN 0.675 nan 8.270 nan 0.000 0.428 178 E N 4.088 124.323 120.200 0.059 0.000 2.191 178 E HA 0.133 4.328 4.350 -0.259 0.000 0.263 178 E C -0.845 175.780 176.600 0.043 0.000 0.881 178 E CA -0.957 55.479 56.400 0.059 0.000 0.757 178 E CB 1.867 31.588 29.700 0.036 0.000 1.147 178 E HN 0.543 nan 8.360 nan 0.000 0.414 179 Q N 1.153 120.941 119.800 -0.020 0.000 2.394 179 Q HA 0.348 4.533 4.340 -0.259 0.000 0.248 179 Q C 0.131 176.096 176.000 -0.059 0.000 0.992 179 Q CA 0.042 55.792 55.803 -0.090 0.000 0.888 179 Q CB 0.839 29.359 28.738 -0.363 0.000 1.257 179 Q HN 0.461 nan 8.270 nan 0.000 0.462 180 I N 1.711 122.233 120.570 -0.080 0.000 2.428 180 I HA 0.140 4.155 4.170 -0.259 0.000 0.289 180 I C 0.079 176.150 176.117 -0.078 0.000 1.019 180 I CA -0.546 60.702 61.300 -0.087 0.000 1.351 180 I CB 0.840 38.764 38.000 -0.126 0.000 1.412 180 I HN 0.475 nan 8.210 nan 0.000 0.513 181 N N 4.764 123.433 118.700 -0.052 0.000 2.485 181 N HA 0.345 4.929 4.740 -0.259 0.000 0.243 181 N C 0.340 175.839 175.510 -0.018 0.000 0.987 181 N CA -0.321 52.713 53.050 -0.026 0.000 0.940 181 N CB 1.665 40.141 38.487 -0.018 0.000 1.122 181 N HN 0.700 nan 8.380 nan 0.000 0.509 182 A N 2.557 125.371 122.820 -0.010 0.000 2.235 182 A HA 0.123 4.288 4.320 -0.259 0.000 0.208 182 A C 0.726 178.360 177.584 0.084 0.000 1.172 182 A CA 0.673 52.721 52.037 0.019 0.000 0.786 182 A CB -0.321 18.675 19.000 -0.007 0.000 0.804 182 A HN 0.508 nan 8.150 nan 0.000 0.479 183 V N -3.412 116.560 119.914 0.096 0.000 3.113 183 V HA 0.742 4.707 4.120 -0.259 0.000 0.316 183 V C 0.105 176.244 176.094 0.074 0.000 1.125 183 V CA -0.288 62.072 62.300 0.100 0.000 1.026 183 V CB 0.978 32.870 31.823 0.114 0.000 1.080 183 V HN 0.360 nan 8.190 nan 0.000 0.444 184 T N -0.387 114.227 114.554 0.099 0.000 2.919 184 T HA 0.244 4.439 4.350 -0.259 0.000 0.302 184 T C 0.964 175.673 174.700 0.015 0.000 1.031 184 T CA 0.424 62.576 62.100 0.088 0.000 1.127 184 T CB 0.938 69.938 68.868 0.220 0.000 0.952 184 T HN 0.856 nan 8.240 nan 0.000 0.540 185 S N 1.321 116.908 115.700 -0.188 0.000 2.489 185 S HA 0.150 4.465 4.470 -0.259 0.000 0.228 185 S C 0.303 174.789 174.600 -0.191 0.000 0.995 185 S CA 0.072 58.119 58.200 -0.255 0.000 0.934 185 S CB -0.515 62.450 63.200 -0.392 0.000 0.771 185 S HN 0.685 nan 8.310 nan 0.000 0.522 186 F N 1.274 121.316 119.950 0.152 0.000 2.459 186 F HA 0.278 4.650 4.527 -0.259 0.000 0.346 186 F C 0.340 176.283 175.800 0.238 0.000 1.128 186 F CA -1.076 57.051 58.000 0.212 0.000 1.268 186 F CB 0.300 39.430 39.000 0.216 0.000 1.161 186 F HN -0.032 nan 8.300 nan 0.000 0.583 187 L N 4.327 125.856 121.223 0.511 0.000 2.401 187 L HA 0.175 4.359 4.340 -0.259 0.000 0.283 187 L C 0.067 177.149 176.870 0.355 0.000 1.151 187 L CA 0.021 55.123 54.840 0.436 0.000 0.942 187 L CB -0.989 41.398 42.059 0.546 0.000 1.283 187 L HN 0.676 nan 8.230 nan 0.000 0.442 188 D N 2.672 123.252 120.400 0.301 0.000 2.563 188 D HA 0.161 4.646 4.640 -0.259 0.000 0.256 188 D C 0.662 177.111 176.300 0.248 0.000 1.400 188 D CA 0.306 54.458 54.000 0.253 0.000 0.800 188 D CB -0.158 40.795 40.800 0.255 0.000 1.145 188 D HN 0.467 nan 8.370 nan 0.000 0.501 189 A N 0.969 123.932 122.820 0.238 0.000 2.822 189 A HA -0.251 3.914 4.320 -0.259 0.000 0.287 189 A C 1.692 179.403 177.584 0.211 0.000 1.479 189 A CA 1.197 53.359 52.037 0.208 0.000 0.779 189 A CB -2.623 16.545 19.000 0.280 0.000 1.022 189 A HN 0.726 nan 8.150 nan 0.000 0.532 190 S N -0.646 115.173 115.700 0.199 0.000 2.469 190 S HA -0.062 4.252 4.470 -0.259 0.000 0.238 190 S C 1.658 176.333 174.600 0.124 0.000 0.998 190 S CA 1.216 59.526 58.200 0.184 0.000 0.957 190 S CB -0.775 62.527 63.200 0.171 0.000 0.764 190 S HN 1.700 nan 8.310 nan 0.000 0.514 191 L N -0.991 120.291 121.223 0.097 0.000 2.395 191 L HA 0.217 4.402 4.340 -0.259 0.000 0.218 191 L C 1.761 178.696 176.870 0.108 0.000 1.130 191 L CA 0.538 55.451 54.840 0.122 0.000 0.826 191 L CB -0.322 41.825 42.059 0.146 0.000 0.941 191 L HN 0.152 nan 8.230 nan 0.000 0.451 192 V N -0.934 118.940 119.914 -0.067 0.000 2.672 192 V HA -0.034 3.930 4.120 -0.259 0.000 0.242 192 V C 1.859 177.700 176.094 -0.421 0.000 1.059 192 V CA 1.052 63.167 62.300 -0.309 0.000 1.081 192 V CB -0.454 30.986 31.823 -0.639 0.000 0.752 192 V HN 0.363 nan 8.190 nan 0.000 0.472 193 Y N 0.823 121.152 120.300 0.049 0.000 2.509 193 Y HA 0.537 4.925 4.550 -0.271 0.000 0.270 193 Y C 1.385 177.328 175.900 0.071 0.000 1.103 193 Y CA 0.649 58.784 58.100 0.058 0.000 1.278 193 Y CB 0.411 38.906 38.460 0.058 0.000 1.087 193 Y HN 0.364 nan 8.280 nan 0.000 0.542 194 G N -0.356 108.551 108.800 0.180 0.000 2.570 194 G HA2 -0.130 3.674 3.960 -0.259 0.000 0.686 194 G HA3 -0.130 3.674 3.960 -0.259 0.000 0.686 194 G C 0.105 175.088 174.900 0.139 0.000 1.257 194 G CA -0.230 44.950 45.100 0.133 0.000 0.846 194 G HN -0.009 nan 8.290 nan 0.000 0.627 195 S N -0.453 115.314 115.700 0.111 0.000 2.578 195 S HA 0.301 4.616 4.470 -0.259 0.000 0.228 195 S C 0.583 175.232 174.600 0.082 0.000 1.022 195 S CA 0.968 59.231 58.200 0.105 0.000 0.967 195 S CB 0.595 63.856 63.200 0.103 0.000 0.914 195 S HN 0.980 nan 8.310 nan 0.000 0.515 196 E N 1.466 121.709 120.200 0.071 0.000 2.249 196 E HA 0.511 4.706 4.350 -0.259 0.000 0.263 196 E C -2.915 173.714 176.600 0.047 0.000 0.950 196 E CA -2.175 54.256 56.400 0.051 0.000 0.827 196 E CB 1.000 30.722 29.700 0.037 0.000 1.220 196 E HN -0.174 nan 8.360 nan 0.000 0.411 200 A N 0.111 122.966 122.820 0.058 0.000 1.894 200 A HA -0.361 3.803 4.320 -0.259 0.000 0.220 200 A C 2.324 179.907 177.584 -0.002 0.000 1.237 200 A CA 3.569 55.650 52.037 0.072 0.000 0.660 200 A CB -1.514 17.543 19.000 0.095 0.000 0.835 200 A HN 0.697 nan 8.150 nan 0.000 0.461 201 S N -1.173 114.504 115.700 -0.037 0.000 2.442 201 S HA -0.167 4.147 4.470 -0.259 0.000 0.236 201 S C 2.015 176.572 174.600 -0.072 0.000 1.007 201 S CA 1.575 59.721 58.200 -0.089 0.000 0.965 201 S CB -0.322 62.837 63.200 -0.068 0.000 0.773 201 S HN 0.657 nan 8.310 nan 0.000 0.504 202 R N -0.048 120.431 120.500 -0.034 0.000 2.254 202 R HA 0.253 4.438 4.340 -0.259 0.000 0.193 202 R C 1.840 178.131 176.300 -0.014 0.000 0.929 202 R CA 0.259 56.346 56.100 -0.021 0.000 1.038 202 R CB -0.186 30.110 30.300 -0.006 0.000 1.009 202 R HN 0.438 nan 8.270 nan 0.000 0.512 203 L N 0.746 121.965 121.223 -0.007 0.000 2.201 203 L HA 0.013 4.197 4.340 -0.259 0.000 0.212 203 L C 1.112 177.973 176.870 -0.015 0.000 1.105 203 L CA 0.920 55.757 54.840 -0.005 0.000 0.775 203 L CB -0.311 41.756 42.059 0.014 0.000 0.913 203 L HN 0.019 nan 8.230 nan 0.000 0.440 204 R N 0.896 121.371 120.500 -0.041 0.000 2.531 204 R HA 0.114 4.298 4.340 -0.259 0.000 0.273 204 R C 0.074 176.348 176.300 -0.044 0.000 1.070 204 R CA -0.438 55.620 56.100 -0.070 0.000 1.112 204 R CB 0.392 30.563 30.300 -0.215 0.000 1.049 204 R HN -0.072 nan 8.270 nan 0.000 0.508 205 N N 2.888 121.577 118.700 -0.018 0.000 2.527 205 N HA 0.096 4.681 4.740 -0.259 0.000 0.236 205 N C -0.002 175.501 175.510 -0.012 0.000 0.999 205 N CA -0.055 52.994 53.050 -0.000 0.000 0.935 205 N CB 0.662 39.167 38.487 0.030 0.000 1.132 205 N HN 0.541 nan 8.380 nan 0.000 0.511 206 L N 1.654 122.862 121.223 -0.025 0.000 2.607 206 L HA 0.121 4.306 4.340 -0.259 0.000 0.228 206 L C 1.485 178.350 176.870 -0.010 0.000 1.123 206 L CA 0.082 54.904 54.840 -0.030 0.000 0.890 206 L CB 0.101 42.130 42.059 -0.049 0.000 1.103 206 L HN 0.398 nan 8.230 nan 0.000 0.468 207 S N -0.741 114.960 115.700 0.001 0.000 2.453 207 S HA -0.014 4.301 4.470 -0.259 0.000 0.231 207 S C 0.791 175.398 174.600 0.012 0.000 1.005 207 S CA 0.307 58.512 58.200 0.007 0.000 0.949 207 S CB -0.064 63.144 63.200 0.013 0.000 0.774 207 S HN 0.371 nan 8.310 nan 0.000 0.510 208 S N 1.878 117.588 115.700 0.017 0.000 2.659 208 S HA 0.400 4.715 4.470 -0.259 0.000 0.312 208 S C -2.770 171.848 174.600 0.031 0.000 1.114 208 S CA -1.308 56.907 58.200 0.025 0.000 1.063 208 S CB 1.624 64.842 63.200 0.030 0.000 0.996 208 S HN -0.087 nan 8.310 nan 0.000 0.478 209 P HA 0.039 nan 4.420 nan 0.000 0.301 209 P C 0.039 177.372 177.300 0.055 0.000 1.445 209 P CA 0.657 63.779 63.100 0.038 0.000 0.741 209 P CB -0.385 31.339 31.700 0.039 0.000 1.426 210 L N -3.003 118.255 121.223 0.059 0.000 2.693 210 L HA 0.344 4.529 4.340 -0.259 0.000 0.235 210 L C 1.535 178.466 176.870 0.101 0.000 1.127 210 L CA 0.337 55.221 54.840 0.073 0.000 0.914 210 L CB -0.717 41.379 42.059 0.061 0.000 1.193 210 L HN 0.004 nan 8.230 nan 0.000 0.502 211 G N 1.163 110.030 108.800 0.112 0.000 2.341 211 G HA2 -0.282 3.523 3.960 -0.259 0.000 0.292 211 G HA3 -0.282 3.523 3.960 -0.259 0.000 0.292 211 G C 0.165 175.256 174.900 0.319 0.000 1.021 211 G CA 0.190 45.408 45.100 0.197 0.000 0.905 211 G HN 0.271 nan 8.290 nan 0.000 0.508 212 L N -0.538 120.814 121.223 0.215 0.000 2.439 212 L HA 0.542 4.726 4.340 -0.259 0.000 0.261 212 L C 1.162 178.142 176.870 0.183 0.000 1.153 212 L CA -0.900 54.083 54.840 0.237 0.000 0.808 212 L CB 0.543 42.682 42.059 0.135 0.000 1.126 212 L HN 0.065 nan 8.230 nan 0.000 0.460 213 M N 1.484 121.158 119.600 0.123 0.000 2.233 213 M HA 0.306 4.631 4.480 -0.259 0.000 0.355 213 M C 0.160 176.469 176.300 0.016 0.000 1.191 213 M CA -0.620 54.677 55.300 -0.005 0.000 1.101 213 M CB 1.244 33.766 32.600 -0.130 0.000 1.592 213 M HN 0.691 nan 8.290 nan 0.000 0.461 214 A N 3.624 126.444 122.820 -0.001 0.000 2.540 214 A HA 0.416 4.581 4.320 -0.259 0.000 0.239 214 A C 0.166 177.739 177.584 -0.018 0.000 1.061 214 A CA -0.362 51.675 52.037 -0.000 0.000 0.758 214 A CB -0.164 18.831 19.000 -0.008 0.000 0.991 214 A HN 0.789 nan 8.150 nan 0.000 0.502 215 V N 1.090 120.998 119.914 -0.010 0.000 3.166 215 V HA 0.526 4.490 4.120 -0.259 0.000 0.317 215 V C 0.393 176.415 176.094 -0.121 0.000 1.136 215 V CA -1.456 60.809 62.300 -0.057 0.000 1.035 215 V CB 1.534 33.350 31.823 -0.011 0.000 1.110 215 V HN 0.858 nan 8.190 nan 0.000 0.450 216 N N 1.618 120.164 118.700 -0.256 0.000 2.483 216 N HA 0.101 4.686 4.740 -0.259 0.000 0.264 216 N C 0.411 175.657 175.510 -0.441 0.000 1.197 216 N CA 0.057 52.870 53.050 -0.396 0.000 0.927 216 N CB 1.306 39.479 38.487 -0.523 0.000 1.065 216 N HN 0.758 nan 8.380 nan 0.000 0.461 217 Q N 2.027 121.682 119.800 -0.242 0.000 2.319 217 Q HA 0.081 4.266 4.340 -0.259 0.000 0.202 217 Q C -0.006 175.962 176.000 -0.054 0.000 0.896 217 Q CA 0.458 56.246 55.803 -0.026 0.000 0.942 217 Q CB 0.500 29.286 28.738 0.079 0.000 1.083 217 Q HN 0.669 nan 8.270 nan 0.000 0.510 218 E N 0.287 120.332 120.200 -0.258 0.000 2.651 218 E HA 0.445 4.639 4.350 -0.259 0.000 0.208 218 E C -0.724 175.753 176.600 -0.204 0.000 0.997 218 E CA -0.243 56.085 56.400 -0.119 0.000 1.020 218 E CB 1.107 30.826 29.700 0.031 0.000 1.052 218 E HN 0.181 nan 8.360 nan 0.000 0.465 219 A N 0.279 122.731 122.820 -0.614 0.000 2.585 219 A HA 0.485 4.650 4.320 -0.259 0.000 0.299 219 A C -2.212 174.742 177.584 -1.050 0.000 1.047 219 A CA -0.892 50.861 52.037 -0.473 0.000 0.723 219 A CB 0.416 19.388 19.000 -0.047 0.000 1.275 219 A HN 0.221 nan 8.150 nan 0.000 0.408 220 W N 0.680 122.011 121.300 0.051 0.000 2.761 220 W HA 0.612 5.114 4.660 -0.263 0.000 0.340 220 W C -0.485 175.824 176.519 -0.350 0.000 1.072 220 W CA -0.277 56.957 57.345 -0.185 0.000 1.215 220 W CB 1.832 31.236 29.460 -0.093 0.000 1.420 220 W HN 0.669 nan 8.180 nan 0.000 0.519 221 D N 1.115 121.295 120.400 -0.367 0.000 2.479 221 D HA 0.174 4.659 4.640 -0.259 0.000 0.247 221 D C -0.351 175.992 176.300 0.072 0.000 1.119 221 D CA -0.527 53.300 54.000 -0.289 0.000 0.922 221 D CB -0.462 40.030 40.800 -0.513 0.000 1.014 221 D HN 0.526 nan 8.370 nan 0.000 0.510 222 H N 1.739 120.845 119.070 0.060 0.000 2.604 222 H HA -0.161 4.240 4.556 -0.259 0.000 0.321 222 H C 1.503 176.904 175.328 0.123 0.000 1.132 222 H CA 1.091 57.208 56.048 0.114 0.000 1.129 222 H CB -1.394 28.475 29.762 0.178 0.000 1.526 222 H HN 0.666 nan 8.280 nan 0.000 0.415 223 G N -1.611 107.287 108.800 0.163 0.000 2.234 223 G HA2 -0.326 3.478 3.960 -0.259 0.000 0.260 223 G HA3 -0.326 3.478 3.960 -0.259 0.000 0.260 223 G C 0.289 175.243 174.900 0.091 0.000 0.987 223 G CA 0.209 45.362 45.100 0.088 0.000 0.625 223 G HN 0.559 nan 8.290 nan 0.000 0.532 224 L N 1.015 122.266 121.223 0.047 0.000 2.343 224 L HA 0.749 4.934 4.340 -0.259 0.000 0.275 224 L C 1.093 177.896 176.870 -0.112 0.000 1.056 224 L CA -0.526 54.280 54.840 -0.056 0.000 0.804 224 L CB 1.554 43.501 42.059 -0.186 0.000 1.203 224 L HN 0.301 nan 8.230 nan 0.000 0.440 225 A N 2.735 125.515 122.820 -0.067 0.000 2.386 225 A HA 0.416 4.581 4.320 -0.259 0.000 0.248 225 A C -0.989 176.417 177.584 -0.296 0.000 1.082 225 A CA 0.182 52.136 52.037 -0.139 0.000 0.789 225 A CB 0.128 19.122 19.000 -0.010 0.000 1.025 225 A HN 0.630 nan 8.150 nan 0.000 0.490 226 Y N -0.048 120.081 120.300 -0.285 0.000 2.524 226 Y HA 0.439 4.834 4.550 -0.259 0.000 0.344 226 Y C 0.073 175.736 175.900 -0.396 0.000 1.012 226 Y CA -1.174 56.700 58.100 -0.376 0.000 1.068 226 Y CB 1.560 39.806 38.460 -0.355 0.000 1.249 226 Y HN 0.507 nan 8.280 nan 0.000 0.468 227 L N 3.693 124.706 121.223 -0.350 0.000 2.476 227 L HA 0.173 4.358 4.340 -0.259 0.000 0.264 227 L C -2.180 174.619 176.870 -0.119 0.000 1.224 227 L CA -1.290 53.394 54.840 -0.260 0.000 0.821 227 L CB -0.348 41.508 42.059 -0.339 0.000 1.101 227 L HN 0.376 nan 8.230 nan 0.000 0.488 228 P HA 0.114 nan 4.420 nan 0.000 0.274 228 P C -0.779 176.570 177.300 0.082 0.000 1.246 228 P CA -0.296 62.757 63.100 -0.078 0.000 0.795 228 P CB 0.370 32.050 31.700 -0.034 0.000 1.006 229 F N 0.578 120.564 119.950 0.059 0.000 2.403 229 F HA 0.231 4.604 4.527 -0.257 0.000 0.320 229 F C 1.438 177.222 175.800 -0.028 0.000 1.176 229 F CA -0.060 57.934 58.000 -0.009 0.000 1.206 229 F CB -0.213 38.749 39.000 -0.063 0.000 1.235 229 F HN 0.237 nan 8.300 nan 0.000 0.565 230 N N 0.565 119.355 118.700 0.149 0.000 2.418 230 N HA 0.100 4.685 4.740 -0.259 0.000 0.283 230 N C 0.094 175.610 175.510 0.011 0.000 1.267 230 N CA 0.005 53.075 53.050 0.034 0.000 0.975 230 N CB 0.595 39.057 38.487 -0.042 0.000 1.167 230 N HN 0.451 nan 8.380 nan 0.000 0.581 231 N N -0.116 118.575 118.700 -0.015 0.000 2.197 231 N HA 0.125 4.710 4.740 -0.259 0.000 0.228 231 N C -0.869 174.621 175.510 -0.034 0.000 1.212 231 N CA 0.013 53.052 53.050 -0.018 0.000 0.883 231 N CB 0.469 38.955 38.487 -0.002 0.000 1.107 231 N HN 0.395 nan 8.380 nan 0.000 0.519 232 K N 0.820 121.189 120.400 -0.052 0.000 2.126 232 K HA 0.142 4.306 4.320 -0.259 0.000 0.257 232 K C 0.385 176.954 176.600 -0.052 0.000 1.007 232 K CA -0.319 55.937 56.287 -0.051 0.000 0.928 232 K CB 1.508 33.968 32.500 -0.067 0.000 1.013 232 K HN -0.059 nan 8.250 nan 0.000 0.473 233 K N 1.996 122.368 120.400 -0.047 0.000 2.355 233 K HA 0.057 4.222 4.320 -0.259 0.000 0.270 233 K C -2.315 174.249 176.600 -0.060 0.000 1.003 233 K CA -0.918 55.342 56.287 -0.045 0.000 0.957 233 K CB 0.234 32.708 32.500 -0.043 0.000 0.939 233 K HN 0.311 nan 8.250 nan 0.000 0.482 234 P HA -0.183 nan 4.420 nan 0.000 0.015 234 P C -1.371 175.874 177.300 -0.092 0.000 0.539 234 P CA 0.609 63.664 63.100 -0.076 0.000 1.035 234 P CB -0.381 31.247 31.700 -0.120 0.000 1.908 235 S N 2.416 118.075 115.700 -0.068 0.000 2.489 235 S HA 0.367 4.681 4.470 -0.259 0.000 0.277 235 S C -0.899 173.668 174.600 -0.056 0.000 1.230 235 S CA -1.689 56.456 58.200 -0.091 0.000 1.053 235 S CB 0.681 63.815 63.200 -0.109 0.000 0.955 235 S HN 0.107 nan 8.310 nan 0.000 0.488 236 P HA -0.043 nan 4.420 nan 0.000 0.216 236 P C 1.039 178.341 177.300 0.005 0.000 1.150 236 P CA 1.036 64.063 63.100 -0.121 0.000 0.837 236 P CB 0.031 31.432 31.700 -0.498 0.000 0.786 237 c N -0.972 117.643 118.600 0.024 0.000 2.475 237 c HA -0.017 4.398 4.570 -0.259 0.000 0.279 237 c C 2.519 176.611 174.090 0.004 0.000 1.322 237 c CA 0.490 56.844 56.329 0.043 0.000 1.734 237 c CB -1.455 41.041 42.510 -0.024 0.000 2.005 237 c HN 0.332 nan 8.230 nan 0.000 0.495 238 E N 0.164 120.341 120.200 -0.038 0.000 2.106 238 E HA -0.181 4.014 4.350 -0.259 0.000 0.192 238 E C 1.785 178.378 176.600 -0.012 0.000 0.984 238 E CA 1.041 57.405 56.400 -0.060 0.000 0.806 238 E CB -0.251 29.397 29.700 -0.087 0.000 0.750 238 E HN 0.741 nan 8.360 nan 0.000 0.458 239 F N 1.958 121.852 119.950 -0.093 0.000 2.134 239 F HA -0.165 4.206 4.527 -0.259 0.000 0.299 239 F C 2.019 177.774 175.800 -0.076 0.000 1.097 239 F CA 1.225 59.187 58.000 -0.064 0.000 1.264 239 F CB -0.077 38.915 39.000 -0.014 0.000 1.001 239 F HN -0.013 nan 8.300 nan 0.000 0.479 240 I N -1.051 119.508 120.570 -0.019 0.000 2.916 240 I HA -0.040 3.975 4.170 -0.259 0.000 0.267 240 I C 0.057 176.111 176.117 -0.104 0.000 1.263 240 I CA 0.949 62.198 61.300 -0.085 0.000 1.471 240 I CB -0.975 37.003 38.000 -0.038 0.000 1.089 240 I HN 0.218 nan 8.210 nan 0.000 0.468 241 N N 0.366 118.974 118.700 -0.154 0.000 2.827 241 N HA 0.069 4.654 4.740 -0.259 0.000 0.240 241 N C 0.624 175.974 175.510 -0.267 0.000 1.352 241 N CA 0.535 53.428 53.050 -0.262 0.000 0.760 241 N CB 0.778 38.991 38.487 -0.456 0.000 1.426 241 N HN 0.243 nan 8.380 nan 0.000 0.561 242 T N -1.674 112.725 114.554 -0.259 0.000 3.007 242 T HA -0.069 4.126 4.350 -0.259 0.000 0.270 242 T C 1.420 176.001 174.700 -0.199 0.000 1.107 242 T CA 1.458 63.431 62.100 -0.212 0.000 1.118 242 T CB -0.056 68.690 68.868 -0.203 0.000 0.889 242 T HN 0.278 nan 8.240 nan 0.000 0.506 243 T N 2.080 116.492 114.554 -0.236 0.000 2.770 243 T HA 0.234 4.428 4.350 -0.259 0.000 0.258 243 T C 2.541 177.104 174.700 -0.230 0.000 1.039 243 T CA 0.924 62.893 62.100 -0.218 0.000 1.143 243 T CB -0.720 68.004 68.868 -0.240 0.000 0.866 243 T HN 0.545 nan 8.240 nan 0.000 0.428 244 A N 1.783 124.411 122.820 -0.320 0.000 1.972 244 A HA -0.054 4.111 4.320 -0.259 0.000 0.219 244 A C 1.534 179.002 177.584 -0.193 0.000 1.169 244 A CA 1.811 53.674 52.037 -0.290 0.000 0.635 244 A CB -0.717 18.006 19.000 -0.461 0.000 0.810 244 A HN 0.684 nan 8.150 nan 0.000 0.446 245 R N -1.955 118.428 120.500 -0.195 0.000 3.525 245 R HA -0.136 4.049 4.340 -0.259 0.000 0.276 245 R C -1.478 174.678 176.300 -0.239 0.000 1.116 245 R CA 0.606 56.596 56.100 -0.183 0.000 0.745 245 R CB -2.810 27.400 30.300 -0.151 0.000 1.185 245 R HN 0.240 nan 8.270 nan 0.000 0.454 246 V N 1.756 121.536 119.914 -0.224 0.000 2.383 246 V HA 0.410 4.375 4.120 -0.259 0.000 0.275 246 V C -1.656 174.155 176.094 -0.472 0.000 1.036 246 V CA -1.877 60.208 62.300 -0.359 0.000 0.889 246 V CB 1.666 33.399 31.823 -0.151 0.000 0.985 246 V HN 0.231 nan 8.190 nan 0.000 0.459 247 P HA 0.230 nan 4.420 nan 0.000 0.274 247 P C -0.235 176.781 177.300 -0.474 0.000 1.256 247 P CA -0.452 62.280 63.100 -0.613 0.000 0.795 247 P CB 0.471 31.726 31.700 -0.741 0.000 1.038 248 c N 0.299 118.729 118.600 -0.282 0.000 2.639 248 c HA 0.300 4.715 4.570 -0.259 0.000 0.360 248 c C 0.753 174.723 174.090 -0.201 0.000 1.351 248 c CA -0.076 56.106 56.329 -0.244 0.000 2.408 248 c CB -0.984 41.468 42.510 -0.097 0.000 2.517 248 c HN 0.422 nan 8.230 nan 0.000 0.696 249 F N 0.403 120.361 119.950 0.013 0.000 2.380 249 F HA 0.503 4.878 4.527 -0.253 0.000 0.321 249 F C 0.234 175.991 175.800 -0.073 0.000 1.103 249 F CA -0.758 57.240 58.000 -0.002 0.000 1.067 249 F CB 0.576 39.537 39.000 -0.065 0.000 1.265 249 F HN 0.233 nan 8.300 nan 0.000 0.517 250 L N 2.184 123.503 121.223 0.159 0.000 2.280 250 L HA 0.741 4.926 4.340 -0.259 0.000 0.287 250 L C -0.508 176.342 176.870 -0.035 0.000 1.023 250 L CA -0.100 54.755 54.840 0.024 0.000 0.819 250 L CB 0.268 42.344 42.059 0.029 0.000 1.212 250 L HN 0.665 nan 8.230 nan 0.000 0.420 251 A N 3.094 125.855 122.820 -0.098 0.000 2.437 251 A HA 0.713 4.878 4.320 -0.259 0.000 0.288 251 A C 0.898 178.431 177.584 -0.085 0.000 1.201 251 A CA -0.087 51.865 52.037 -0.143 0.000 0.795 251 A CB 0.698 19.483 19.000 -0.357 0.000 1.359 251 A HN 0.774 nan 8.150 nan 0.000 0.435 252 G N -0.934 107.834 108.800 -0.053 0.000 2.443 252 G HA2 0.109 3.913 3.960 -0.259 0.000 0.219 252 G HA3 0.109 3.913 3.960 -0.259 0.000 0.219 252 G C 0.252 175.160 174.900 0.013 0.000 1.131 252 G CA 1.348 46.453 45.100 0.007 0.000 0.775 252 G HN 0.795 nan 8.290 nan 0.000 0.547 253 D N -2.118 118.263 120.400 -0.032 0.000 2.192 253 D HA 0.365 4.850 4.640 -0.259 0.000 0.246 253 D C 0.816 177.040 176.300 -0.127 0.000 1.042 253 D CA -0.928 53.031 54.000 -0.070 0.000 0.847 253 D CB 1.194 41.949 40.800 -0.075 0.000 1.186 253 D HN -0.085 nan 8.370 nan 0.000 0.461 254 F N 2.831 122.609 119.950 -0.287 0.000 2.120 254 F HA -0.130 4.241 4.527 -0.260 0.000 0.300 254 F C 1.736 177.385 175.800 -0.251 0.000 1.095 254 F CA 1.484 59.339 58.000 -0.241 0.000 1.249 254 F CB 0.224 39.093 39.000 -0.219 0.000 0.995 254 F HN 0.409 nan 8.300 nan 0.000 0.480 255 R N -0.037 120.323 120.500 -0.233 0.000 2.313 255 R HA 0.197 4.382 4.340 -0.259 0.000 0.199 255 R C 2.197 178.405 176.300 -0.153 0.000 0.958 255 R CA 0.415 56.396 56.100 -0.198 0.000 1.047 255 R CB -0.503 29.563 30.300 -0.390 0.000 0.955 255 R HN 0.301 nan 8.270 nan 0.000 0.481 256 A N 1.036 123.712 122.820 -0.239 0.000 1.969 256 A HA -0.269 3.896 4.320 -0.259 0.000 0.223 256 A C 1.817 179.341 177.584 -0.100 0.000 1.218 256 A CA 2.269 54.119 52.037 -0.312 0.000 0.667 256 A CB -0.364 18.326 19.000 -0.518 0.000 0.826 256 A HN 0.296 nan 8.150 nan 0.000 0.472 257 S N -0.944 114.706 115.700 -0.085 0.000 2.572 257 S HA 0.094 4.409 4.470 -0.259 0.000 0.228 257 S C 1.352 175.745 174.600 -0.345 0.000 0.963 257 S CA 0.205 58.365 58.200 -0.066 0.000 0.939 257 S CB 0.304 63.514 63.200 0.017 0.000 0.804 257 S HN 0.629 nan 8.310 nan 0.000 0.480 258 E N 2.084 121.971 120.200 -0.521 0.000 2.171 258 E HA -0.206 3.989 4.350 -0.259 0.000 0.197 258 E C 0.389 176.670 176.600 -0.531 0.000 0.997 258 E CA 1.368 57.172 56.400 -0.995 0.000 0.810 258 E CB 0.168 29.573 29.700 -0.492 0.000 0.738 258 E HN 0.753 nan 8.360 nan 0.000 0.467 259 Q N -1.858 117.817 119.800 -0.208 0.000 2.522 259 Q HA 0.301 4.486 4.340 -0.259 0.000 0.285 259 Q C 0.445 176.415 176.000 -0.051 0.000 0.982 259 Q CA -0.414 55.356 55.803 -0.054 0.000 0.805 259 Q CB 0.397 29.190 28.738 0.091 0.000 1.457 259 Q HN -0.021 nan 8.270 nan 0.000 0.394 260 I N 0.676 121.207 120.570 -0.065 0.000 2.493 260 I HA -0.073 3.942 4.170 -0.259 0.000 0.254 260 I C 0.743 176.842 176.117 -0.030 0.000 1.160 260 I CA 1.001 62.265 61.300 -0.061 0.000 1.445 260 I CB 0.216 38.142 38.000 -0.124 0.000 1.086 260 I HN 0.766 nan 8.210 nan 0.000 0.433 261 L N -0.317 120.890 121.223 -0.026 0.000 2.418 261 L HA -0.080 4.105 4.340 -0.259 0.000 0.218 261 L C 2.147 179.025 176.870 0.015 0.000 1.125 261 L CA 0.162 54.998 54.840 -0.006 0.000 0.835 261 L CB -0.225 41.832 42.059 -0.004 0.000 0.953 261 L HN 0.324 nan 8.230 nan 0.000 0.454 262 L N 0.275 121.507 121.223 0.015 0.000 2.127 262 L HA 0.080 4.265 4.340 -0.259 0.000 0.203 262 L C 2.614 179.562 176.870 0.131 0.000 1.080 262 L CA 1.759 56.627 54.840 0.046 0.000 0.768 262 L CB -0.561 41.517 42.059 0.032 0.000 0.924 262 L HN 0.067 nan 8.230 nan 0.000 0.444 263 A N -1.162 121.718 122.820 0.100 0.000 1.978 263 A HA -0.196 3.969 4.320 -0.259 0.000 0.220 263 A C 2.234 179.842 177.584 0.040 0.000 1.170 263 A CA 2.273 54.376 52.037 0.110 0.000 0.636 263 A CB -1.239 17.881 19.000 0.200 0.000 0.810 263 A HN 0.521 nan 8.150 nan 0.000 0.448 264 T N 0.165 114.740 114.554 0.035 0.000 2.708 264 T HA -0.038 4.157 4.350 -0.259 0.000 0.266 264 T C 2.228 176.952 174.700 0.040 0.000 1.037 264 T CA 1.692 63.801 62.100 0.016 0.000 1.146 264 T CB -0.426 68.453 68.868 0.018 0.000 0.865 264 T HN 0.607 nan 8.240 nan 0.000 0.435 265 A N 0.948 123.812 122.820 0.072 0.000 1.969 265 A HA -0.145 4.020 4.320 -0.259 0.000 0.218 265 A C 2.102 179.693 177.584 0.011 0.000 1.169 265 A CA 1.241 53.341 52.037 0.105 0.000 0.635 265 A CB -0.715 18.353 19.000 0.114 0.000 0.810 265 A HN 0.532 nan 8.150 nan 0.000 0.445 266 H N -0.244 118.811 119.070 -0.024 0.000 2.293 266 H HA -0.095 4.308 4.556 -0.256 0.000 0.300 266 H C 2.343 177.591 175.328 -0.134 0.000 1.082 266 H CA 2.052 58.051 56.048 -0.081 0.000 1.308 266 H CB -0.602 29.101 29.762 -0.099 0.000 1.375 266 H HN 0.442 nan 8.280 nan 0.000 0.495 267 T N 1.846 116.370 114.554 -0.051 0.000 2.714 267 T HA -0.178 4.016 4.350 -0.259 0.000 0.268 267 T C 2.134 176.778 174.700 -0.094 0.000 1.036 267 T CA 1.222 63.240 62.100 -0.137 0.000 1.148 267 T CB -0.424 68.351 68.868 -0.156 0.000 0.856 267 T HN 0.029 nan 8.240 nan 0.000 0.462 268 L N 0.462 121.649 121.223 -0.059 0.000 2.027 268 L HA 0.116 4.301 4.340 -0.259 0.000 0.206 268 L C 2.183 178.977 176.870 -0.126 0.000 1.074 268 L CA 1.511 56.302 54.840 -0.081 0.000 0.745 268 L CB -0.778 41.269 42.059 -0.020 0.000 0.898 268 L HN 0.289 nan 8.230 nan 0.000 0.433 269 L N -1.713 119.449 121.223 -0.101 0.000 2.156 269 L HA -0.164 4.021 4.340 -0.259 0.000 0.208 269 L C 2.333 179.126 176.870 -0.127 0.000 1.095 269 L CA 0.460 55.223 54.840 -0.130 0.000 0.770 269 L CB -0.469 41.530 42.059 -0.100 0.000 0.914 269 L HN 0.257 nan 8.230 nan 0.000 0.439 270 L N -0.233 120.922 121.223 -0.113 0.000 2.141 270 L HA -0.122 4.063 4.340 -0.259 0.000 0.209 270 L C 2.698 179.536 176.870 -0.053 0.000 1.094 270 L CA 1.483 56.263 54.840 -0.100 0.000 0.763 270 L CB -0.314 41.676 42.059 -0.115 0.000 0.908 270 L HN 0.074 nan 8.230 nan 0.000 0.437 271 R N -0.673 119.775 120.500 -0.086 0.000 2.075 271 R HA -0.184 4.001 4.340 -0.259 0.000 0.232 271 R C 2.147 178.389 176.300 -0.096 0.000 1.126 271 R CA 1.297 57.346 56.100 -0.086 0.000 0.963 271 R CB -0.329 29.898 30.300 -0.122 0.000 0.858 271 R HN 0.314 nan 8.270 nan 0.000 0.435 272 E N 0.338 120.450 120.200 -0.148 0.000 2.118 272 E HA -0.245 3.949 4.350 -0.259 0.000 0.195 272 E C 1.699 178.225 176.600 -0.123 0.000 0.992 272 E CA 1.735 58.014 56.400 -0.201 0.000 0.804 272 E CB -0.148 29.354 29.700 -0.331 0.000 0.741 272 E HN 0.462 nan 8.360 nan 0.000 0.458 273 H N -0.301 118.698 119.070 -0.119 0.000 2.270 273 H HA -0.048 4.358 4.556 -0.248 0.000 0.299 273 H C 1.655 176.961 175.328 -0.038 0.000 1.077 273 H CA 2.280 58.302 56.048 -0.043 0.000 1.294 273 H CB -0.179 29.604 29.762 0.036 0.000 1.371 273 H HN 0.143 nan 8.280 nan 0.000 0.491 274 N N 0.153 118.950 118.700 0.162 0.000 2.223 274 N HA -0.138 4.447 4.740 -0.259 0.000 0.185 274 N C 1.944 177.436 175.510 -0.030 0.000 1.016 274 N CA 1.049 54.159 53.050 0.100 0.000 0.863 274 N CB -0.322 38.226 38.487 0.103 0.000 0.983 274 N HN 0.404 nan 8.380 nan 0.000 0.429 275 R N 0.502 120.957 120.500 -0.074 0.000 2.075 275 R HA 0.050 4.235 4.340 -0.259 0.000 0.232 275 R C 1.909 178.126 176.300 -0.138 0.000 1.126 275 R CA 0.725 56.763 56.100 -0.104 0.000 0.963 275 R CB -0.174 30.049 30.300 -0.129 0.000 0.858 275 R HN 0.175 nan 8.270 nan 0.000 0.435 276 L N 0.215 121.323 121.223 -0.192 0.000 2.027 276 L HA -0.080 4.105 4.340 -0.259 0.000 0.206 276 L C 2.672 179.421 176.870 -0.200 0.000 1.074 276 L CA 1.309 56.010 54.840 -0.233 0.000 0.745 276 L CB -0.469 41.410 42.059 -0.300 0.000 0.898 276 L HN 0.282 nan 8.230 nan 0.000 0.433 277 A N -0.213 122.470 122.820 -0.228 0.000 2.019 277 A HA -0.198 3.967 4.320 -0.259 0.000 0.219 277 A C 2.371 179.926 177.584 -0.049 0.000 1.164 277 A CA 1.471 53.424 52.037 -0.141 0.000 0.644 277 A CB -0.429 18.492 19.000 -0.131 0.000 0.805 277 A HN 0.333 nan 8.150 nan 0.000 0.449 278 R N -0.958 119.509 120.500 -0.054 0.000 2.075 278 R HA -0.005 4.180 4.340 -0.259 0.000 0.226 278 R C 1.740 178.015 176.300 -0.041 0.000 1.114 278 R CA 0.958 57.039 56.100 -0.031 0.000 0.972 278 R CB -0.114 30.169 30.300 -0.029 0.000 0.869 278 R HN 0.359 nan 8.270 nan 0.000 0.437 279 E N 0.755 120.915 120.200 -0.067 0.000 2.347 279 E HA -0.078 4.117 4.350 -0.259 0.000 0.196 279 E C 1.783 178.344 176.600 -0.064 0.000 1.008 279 E CA 0.701 57.059 56.400 -0.070 0.000 0.852 279 E CB 0.181 29.824 29.700 -0.095 0.000 0.783 279 E HN 0.343 nan 8.360 nan 0.000 0.505 280 L N 0.047 121.240 121.223 -0.050 0.000 2.341 280 L HA -0.051 4.133 4.340 -0.259 0.000 0.214 280 L C 2.288 179.150 176.870 -0.014 0.000 1.115 280 L CA 0.607 55.441 54.840 -0.009 0.000 0.820 280 L CB -0.003 42.109 42.059 0.088 0.000 0.944 280 L HN -0.042 nan 8.230 nan 0.000 0.452 281 K N 0.860 121.259 120.400 -0.002 0.000 2.137 281 K HA -0.141 4.024 4.320 -0.259 0.000 0.202 281 K C 2.076 178.660 176.600 -0.027 0.000 1.052 281 K CA 1.180 57.469 56.287 0.003 0.000 0.961 281 K CB 0.068 32.581 32.500 0.023 0.000 0.741 281 K HN -0.048 nan 8.250 nan 0.000 0.452 282 K N 0.208 120.589 120.400 -0.031 0.000 2.097 282 K HA -0.068 4.097 4.320 -0.259 0.000 0.206 282 K C 1.782 178.353 176.600 -0.048 0.000 1.049 282 K CA 1.417 57.684 56.287 -0.032 0.000 0.933 282 K CB -0.034 32.447 32.500 -0.032 0.000 0.717 282 K HN 0.180 nan 8.250 nan 0.000 0.442 283 L N -0.114 121.063 121.223 -0.077 0.000 2.270 283 L HA -0.004 4.181 4.340 -0.259 0.000 0.210 283 L C 0.004 176.773 176.870 -0.168 0.000 1.104 283 L CA 0.600 55.379 54.840 -0.102 0.000 0.804 283 L CB 0.045 42.044 42.059 -0.100 0.000 0.937 283 L HN 0.155 nan 8.230 nan 0.000 0.450 284 N N -1.026 117.528 118.700 -0.243 0.000 2.690 284 N HA 0.167 4.752 4.740 -0.259 0.000 0.255 284 N C -2.238 173.150 175.510 -0.203 0.000 1.195 284 N CA -0.847 51.957 53.050 -0.409 0.000 0.790 284 N CB 1.672 39.419 38.487 -1.234 0.000 1.216 284 N HN -0.208 nan 8.380 nan 0.000 0.528 285 P HA -0.109 nan 4.420 nan 0.000 0.233 285 P C 0.698 178.095 177.300 0.161 0.000 1.167 285 P CA 0.982 64.138 63.100 0.095 0.000 0.770 285 P CB 0.110 31.866 31.700 0.093 0.000 0.837 286 H N -4.282 114.799 119.070 0.017 0.000 2.520 286 H HA 0.046 4.448 4.556 -0.257 0.000 0.279 286 H C 0.359 175.825 175.328 0.229 0.000 0.990 286 H CA -0.285 55.819 56.048 0.093 0.000 1.288 286 H CB -1.150 28.656 29.762 0.074 0.000 1.446 286 H HN 0.017 nan 8.280 nan 0.000 0.538 287 W N 4.871 125.965 121.300 -0.343 0.000 2.295 287 W HA 0.008 4.501 4.660 -0.278 0.000 0.335 287 W C 0.721 177.204 176.519 -0.060 0.000 1.351 287 W CA -0.345 56.881 57.345 -0.198 0.000 1.273 287 W CB -0.281 29.053 29.460 -0.210 0.000 1.214 287 W HN 0.410 nan 8.180 nan 0.000 0.563 288 N N 0.819 119.610 118.700 0.152 0.000 2.364 288 N HA 0.332 4.917 4.740 -0.259 0.000 0.264 288 N C 1.300 176.848 175.510 0.064 0.000 1.263 288 N CA 0.158 53.263 53.050 0.090 0.000 0.959 288 N CB -0.255 38.266 38.487 0.057 0.000 1.204 288 N HN 0.374 nan 8.380 nan 0.000 0.550 289 G N -0.473 108.356 108.800 0.049 0.000 2.491 289 G HA2 -0.383 3.422 3.960 -0.259 0.000 0.218 289 G HA3 -0.383 3.422 3.960 -0.259 0.000 0.218 289 G C 1.213 176.135 174.900 0.036 0.000 1.180 289 G CA 1.408 46.535 45.100 0.045 0.000 0.774 289 G HN 0.790 nan 8.290 nan 0.000 0.562 290 E N 0.429 120.627 120.200 -0.003 0.000 2.110 290 E HA -0.138 4.057 4.350 -0.259 0.000 0.193 290 E C 2.302 178.871 176.600 -0.052 0.000 0.988 290 E CA 1.583 57.975 56.400 -0.014 0.000 0.804 290 E CB -0.193 29.485 29.700 -0.037 0.000 0.745 290 E HN 0.357 nan 8.360 nan 0.000 0.458 291 K N 0.009 120.339 120.400 -0.117 0.000 2.097 291 K HA -0.033 4.131 4.320 -0.259 0.000 0.205 291 K C 1.938 178.362 176.600 -0.294 0.000 1.050 291 K CA 1.270 57.378 56.287 -0.300 0.000 0.938 291 K CB -0.284 31.931 32.500 -0.475 0.000 0.718 291 K HN 0.240 nan 8.250 nan 0.000 0.442 292 L N -0.567 120.611 121.223 -0.074 0.000 2.005 292 L HA -0.149 4.036 4.340 -0.259 0.000 0.207 292 L C 2.274 179.115 176.870 -0.049 0.000 1.072 292 L CA 1.561 56.410 54.840 0.015 0.000 0.744 292 L CB -0.804 41.316 42.059 0.102 0.000 0.895 292 L HN 0.193 nan 8.230 nan 0.000 0.433 293 Y N 1.145 121.388 120.300 -0.095 0.000 2.014 293 Y HA -0.357 4.045 4.550 -0.246 0.000 0.272 293 Y C 2.838 178.612 175.900 -0.209 0.000 1.164 293 Y CA 1.859 59.937 58.100 -0.037 0.000 1.114 293 Y CB -0.389 38.046 38.460 -0.042 0.000 0.961 293 Y HN 0.150 nan 8.280 nan 0.000 0.489 294 Q N -0.088 119.468 119.800 -0.407 0.000 2.181 294 Q HA -0.238 3.947 4.340 -0.259 0.000 0.205 294 Q C 2.112 177.624 176.000 -0.813 0.000 0.980 294 Q CA 1.978 57.278 55.803 -0.839 0.000 0.862 294 Q CB -0.301 27.710 28.738 -1.212 0.000 0.905 294 Q HN 0.626 nan 8.270 nan 0.000 0.429 295 E N -0.109 119.781 120.200 -0.517 0.000 2.318 295 E HA 0.064 4.258 4.350 -0.259 0.000 0.193 295 E C 1.619 178.117 176.600 -0.169 0.000 0.998 295 E CA 0.671 56.939 56.400 -0.220 0.000 0.859 295 E CB 0.109 29.754 29.700 -0.092 0.000 0.812 295 E HN 0.302 nan 8.360 nan 0.000 0.492 296 A N 0.844 123.479 122.820 -0.308 0.000 1.874 296 A HA -0.097 4.068 4.320 -0.259 0.000 0.214 296 A C 2.148 179.578 177.584 -0.257 0.000 1.189 296 A CA 1.361 53.175 52.037 -0.370 0.000 0.615 296 A CB -0.459 18.084 19.000 -0.763 0.000 0.830 296 A HN 0.227 nan 8.150 nan 0.000 0.443 297 R N 0.189 120.454 120.500 -0.392 0.000 2.105 297 R HA -0.169 4.016 4.340 -0.259 0.000 0.239 297 R C 2.127 178.294 176.300 -0.222 0.000 1.135 297 R CA 2.011 57.803 56.100 -0.514 0.000 0.967 297 R CB -0.309 29.174 30.300 -1.363 0.000 0.861 297 R HN 0.497 nan 8.270 nan 0.000 0.442 298 K N 0.594 120.893 120.400 -0.169 0.000 2.002 298 K HA -0.137 4.028 4.320 -0.259 0.000 0.209 298 K C 2.067 178.829 176.600 0.270 0.000 1.048 298 K CA 1.962 58.285 56.287 0.060 0.000 0.930 298 K CB -0.154 32.425 32.500 0.132 0.000 0.714 298 K HN 0.248 nan 8.250 nan 0.000 0.438 299 I N 1.130 121.840 120.570 0.233 0.000 2.226 299 I HA -0.284 3.731 4.170 -0.259 0.000 0.245 299 I C 2.352 178.527 176.117 0.097 0.000 1.100 299 I CA 0.581 61.976 61.300 0.158 0.000 1.374 299 I CB -0.275 37.660 38.000 -0.108 0.000 1.057 299 I HN 0.214 nan 8.210 nan 0.000 0.413 300 L N 1.279 122.553 121.223 0.086 0.000 2.083 300 L HA -0.106 4.079 4.340 -0.259 0.000 0.209 300 L C 2.352 179.364 176.870 0.237 0.000 1.083 300 L CA 2.153 57.075 54.840 0.137 0.000 0.752 300 L CB -1.373 40.808 42.059 0.204 0.000 0.899 300 L HN 0.217 nan 8.230 nan 0.000 0.433 301 G N -1.368 107.570 108.800 0.229 0.000 2.418 301 G HA2 -0.222 3.583 3.960 -0.259 0.000 0.217 301 G HA3 -0.222 3.583 3.960 -0.259 0.000 0.217 301 G C 1.618 176.621 174.900 0.172 0.000 1.158 301 G CA 0.776 46.009 45.100 0.222 0.000 0.771 301 G HN 0.607 nan 8.290 nan 0.000 0.545 302 A N 0.501 123.417 122.820 0.160 0.000 1.902 302 A HA 0.035 4.200 4.320 -0.259 0.000 0.217 302 A C 2.160 179.650 177.584 -0.156 0.000 1.181 302 A CA 1.604 53.636 52.037 -0.008 0.000 0.623 302 A CB -0.562 18.474 19.000 0.061 0.000 0.818 302 A HN 0.465 nan 8.150 nan 0.000 0.443 303 F N 0.514 120.378 119.950 -0.143 0.000 2.102 303 F HA -0.173 4.161 4.527 -0.322 0.000 0.298 303 F C 1.893 177.703 175.800 0.017 0.000 1.105 303 F CA 1.921 59.842 58.000 -0.132 0.000 1.239 303 F CB -0.254 38.694 39.000 -0.088 0.000 0.991 303 F HN 0.171 nan 8.300 nan 0.000 0.474 304 I N 0.596 121.375 120.570 0.348 0.000 2.163 304 I HA -0.350 3.664 4.170 -0.259 0.000 0.243 304 I C 2.472 178.778 176.117 0.315 0.000 1.085 304 I CA 1.736 63.305 61.300 0.449 0.000 1.347 304 I CB -0.671 37.596 38.000 0.444 0.000 1.044 304 I HN 0.277 nan 8.210 nan 0.000 0.408 305 Q N 0.282 120.163 119.800 0.135 0.000 2.050 305 Q HA -0.205 3.980 4.340 -0.259 0.000 0.202 305 Q C 2.391 178.463 176.000 0.119 0.000 0.980 305 Q CA 1.676 57.543 55.803 0.105 0.000 0.840 305 Q CB -0.215 28.282 28.738 -0.401 0.000 0.898 305 Q HN 0.517 nan 8.270 nan 0.000 0.424 306 I N 0.539 120.972 120.570 -0.228 0.000 2.179 306 I HA -0.272 3.743 4.170 -0.259 0.000 0.242 306 I C 2.097 178.172 176.117 -0.070 0.000 1.088 306 I CA 0.810 61.972 61.300 -0.229 0.000 1.357 306 I CB -0.244 37.402 38.000 -0.590 0.000 1.051 306 I HN 0.218 nan 8.210 nan 0.000 0.409 307 I N 0.449 120.875 120.570 -0.240 0.000 2.264 307 I HA -0.253 3.762 4.170 -0.259 0.000 0.248 307 I C 2.544 178.727 176.117 0.110 0.000 1.111 307 I CA 1.767 62.927 61.300 -0.233 0.000 1.382 307 I CB -1.785 35.792 38.000 -0.706 0.000 1.060 307 I HN 0.278 nan 8.210 nan 0.000 0.418 308 T N 0.951 115.751 114.554 0.410 0.000 2.701 308 T HA -0.117 4.078 4.350 -0.259 0.000 0.263 308 T C 1.801 176.743 174.700 0.403 0.000 1.040 308 T CA 1.400 63.865 62.100 0.608 0.000 1.147 308 T CB -0.350 68.955 68.868 0.728 0.000 0.865 308 T HN 0.070 nan 8.240 nan 0.000 0.426 309 F N 0.894 121.024 119.950 0.299 0.000 2.234 309 F HA 0.217 4.588 4.527 -0.260 0.000 0.296 309 F C 2.594 178.517 175.800 0.205 0.000 1.089 309 F CA 0.558 58.725 58.000 0.279 0.000 1.343 309 F CB -0.212 39.068 39.000 0.467 0.000 1.040 309 F HN -0.056 nan 8.300 nan 0.000 0.498 310 R N 0.121 120.822 120.500 0.336 0.000 2.066 310 R HA -0.077 4.107 4.340 -0.259 0.000 0.224 310 R C 1.375 177.766 176.300 0.153 0.000 1.122 310 R CA 1.732 57.964 56.100 0.220 0.000 0.974 310 R CB -0.118 30.282 30.300 0.166 0.000 0.871 310 R HN 0.131 nan 8.270 nan 0.000 0.435 311 D N -1.012 119.484 120.400 0.160 0.000 2.338 311 D HA -0.085 4.400 4.640 -0.259 0.000 0.224 311 D C 1.455 177.818 176.300 0.104 0.000 0.967 311 D CA 0.724 54.844 54.000 0.200 0.000 0.896 311 D CB -0.370 40.644 40.800 0.358 0.000 1.028 311 D HN 0.164 nan 8.370 nan 0.000 0.493 312 Y N 1.766 121.995 120.300 -0.120 0.000 2.153 312 Y HA 0.043 4.438 4.550 -0.259 0.000 0.289 312 Y C 2.159 177.977 175.900 -0.136 0.000 1.119 312 Y CA 1.123 59.063 58.100 -0.267 0.000 1.116 312 Y CB -0.441 37.943 38.460 -0.126 0.000 1.004 312 Y HN -0.191 nan 8.280 nan 0.000 0.501 313 L N 0.326 121.388 121.223 -0.268 0.000 2.079 313 L HA -0.152 4.033 4.340 -0.259 0.000 0.210 313 L C -0.684 176.016 176.870 -0.285 0.000 1.081 313 L CA 1.054 55.635 54.840 -0.431 0.000 0.752 313 L CB -1.800 39.941 42.059 -0.530 0.000 0.896 313 L HN 0.208 nan 8.230 nan 0.000 0.433 314 P HA -0.129 nan 4.420 nan 0.000 0.225 314 P C 1.175 178.398 177.300 -0.129 0.000 1.148 314 P CA 1.335 64.376 63.100 -0.099 0.000 0.779 314 P CB -0.008 31.670 31.700 -0.037 0.000 0.780 315 I N -7.481 112.974 120.570 -0.192 0.000 4.102 315 I HA 0.200 4.215 4.170 -0.259 0.000 0.325 315 I C 0.980 176.972 176.117 -0.210 0.000 1.471 315 I CA -0.130 61.044 61.300 -0.209 0.000 1.133 315 I CB 0.201 38.053 38.000 -0.247 0.000 1.184 315 I HN -0.336 nan 8.210 nan 0.000 0.451 316 V N 0.548 120.324 119.914 -0.230 0.000 2.436 316 V HA 0.024 3.989 4.120 -0.259 0.000 0.240 316 V C 2.133 178.107 176.094 -0.201 0.000 1.040 316 V CA 1.097 63.286 62.300 -0.183 0.000 1.052 316 V CB 0.131 31.738 31.823 -0.361 0.000 0.707 316 V HN 0.319 nan 8.190 nan 0.000 0.469 317 L N 0.088 121.192 121.223 -0.198 0.000 2.131 317 L HA 0.309 4.494 4.340 -0.259 0.000 0.206 317 L C 1.650 178.472 176.870 -0.079 0.000 1.087 317 L CA 1.939 56.702 54.840 -0.128 0.000 0.767 317 L CB -1.322 40.684 42.059 -0.089 0.000 0.917 317 L HN 0.534 nan 8.230 nan 0.000 0.441 318 G N -0.654 108.097 108.800 -0.082 0.000 2.531 318 G HA2 -0.405 3.399 3.960 -0.259 0.000 0.274 318 G HA3 -0.405 3.399 3.960 -0.259 0.000 0.274 318 G C 1.042 175.929 174.900 -0.021 0.000 1.159 318 G CA 1.117 46.183 45.100 -0.056 0.000 0.969 318 G HN 0.469 nan 8.290 nan 0.000 0.554 319 S N 0.394 116.087 115.700 -0.011 0.000 2.469 319 S HA 0.005 4.320 4.470 -0.259 0.000 0.238 319 S C 1.538 176.156 174.600 0.029 0.000 0.998 319 S CA 2.006 60.208 58.200 0.003 0.000 0.957 319 S CB -0.060 63.140 63.200 -0.000 0.000 0.764 319 S HN 0.664 nan 8.310 nan 0.000 0.514 320 E N 0.597 120.833 120.200 0.060 0.000 2.489 320 E HA 0.158 4.353 4.350 -0.259 0.000 0.193 320 E C 1.481 178.189 176.600 0.180 0.000 1.057 320 E CA 0.104 56.591 56.400 0.146 0.000 0.866 320 E CB -0.356 29.483 29.700 0.232 0.000 0.916 320 E HN 0.580 nan 8.360 nan 0.000 0.500 321 M N 1.172 120.829 119.600 0.095 0.000 2.082 321 M HA -0.207 4.118 4.480 -0.259 0.000 0.258 321 M C 2.006 178.368 176.300 0.103 0.000 1.071 321 M CA 1.805 57.160 55.300 0.092 0.000 1.103 321 M CB -0.166 32.453 32.600 0.031 0.000 1.307 321 M HN -0.112 nan 8.290 nan 0.000 0.409 322 Q N -0.407 119.425 119.800 0.054 0.000 2.541 322 Q HA -0.180 4.005 4.340 -0.259 0.000 0.215 322 Q C 1.753 177.734 176.000 -0.032 0.000 0.977 322 Q CA 0.973 56.791 55.803 0.025 0.000 0.934 322 Q CB -0.113 28.630 28.738 0.010 0.000 0.988 322 Q HN 0.596 nan 8.270 nan 0.000 0.521 323 K N -0.952 119.409 120.400 -0.064 0.000 2.242 323 K HA -0.071 4.094 4.320 -0.259 0.000 0.200 323 K C 0.948 177.257 176.600 -0.484 0.000 1.050 323 K CA 0.412 56.521 56.287 -0.297 0.000 0.981 323 K CB 0.249 32.516 32.500 -0.388 0.000 0.795 323 K HN 0.130 nan 8.250 nan 0.000 0.477 324 W N 0.473 121.788 121.300 0.026 0.000 2.777 324 W HA 0.327 4.831 4.660 -0.261 0.000 0.260 324 W C 0.304 176.865 176.519 0.069 0.000 1.194 324 W CA -0.313 57.058 57.345 0.043 0.000 1.447 324 W CB 0.729 30.224 29.460 0.059 0.000 1.009 324 W HN -0.217 nan 8.180 nan 0.000 0.613 325 I N 1.774 122.512 120.570 0.280 0.000 2.557 325 I HA 0.251 4.266 4.170 -0.259 0.000 0.277 325 I C -2.314 173.908 176.117 0.175 0.000 1.106 325 I CA -1.801 59.642 61.300 0.239 0.000 1.180 325 I CB 0.397 38.540 38.000 0.238 0.000 1.392 325 I HN -0.488 nan 8.210 nan 0.000 0.506 326 P HA 0.201 nan 4.420 nan 0.000 0.274 326 P C -2.356 175.026 177.300 0.137 0.000 1.260 326 P CA -1.056 62.100 63.100 0.093 0.000 0.793 326 P CB -0.243 31.483 31.700 0.044 0.000 1.048 327 P HA -0.092 nan 4.420 nan 0.000 0.261 327 P C -0.632 176.763 177.300 0.158 0.000 1.173 327 P CA 0.371 63.559 63.100 0.146 0.000 0.760 327 P CB -0.225 31.532 31.700 0.095 0.000 0.783 328 Y N 3.646 123.981 120.300 0.059 0.000 2.650 328 Y HA -0.047 4.351 4.550 -0.253 0.000 0.331 328 Y C 1.050 176.943 175.900 -0.011 0.000 1.165 328 Y CA 0.623 58.721 58.100 -0.004 0.000 1.473 328 Y CB 0.310 38.759 38.460 -0.018 0.000 1.224 328 Y HN 0.359 nan 8.280 nan 0.000 0.533 329 Q N 5.428 124.956 119.800 -0.453 0.000 2.189 329 Q HA 0.317 4.501 4.340 -0.259 0.000 0.221 329 Q C 0.524 176.127 176.000 -0.661 0.000 0.848 329 Q CA 0.463 56.006 55.803 -0.432 0.000 1.007 329 Q CB 0.363 28.969 28.738 -0.219 0.000 1.116 329 Q HN 1.009 nan 8.270 nan 0.000 0.481 330 G N 1.326 109.239 108.800 -1.479 0.000 2.629 330 G HA2 -0.260 3.545 3.960 -0.259 0.000 0.686 330 G HA3 -0.260 3.545 3.960 -0.259 0.000 0.686 330 G C -1.119 173.575 174.900 -0.342 0.000 1.232 330 G CA -0.985 43.556 45.100 -0.932 0.000 0.803 330 G HN 0.222 nan 8.290 nan 0.000 0.638 331 Y N 1.975 122.237 120.300 -0.064 0.000 2.729 331 Y HA 0.378 4.774 4.550 -0.256 0.000 0.331 331 Y C 0.506 176.392 175.900 -0.024 0.000 1.208 331 Y CA 0.063 58.188 58.100 0.040 0.000 1.521 331 Y CB 0.578 39.068 38.460 0.049 0.000 1.233 331 Y HN 0.677 nan 8.280 nan 0.000 0.539 332 N N 5.096 123.498 118.700 -0.496 0.000 2.479 332 N HA 0.061 4.646 4.740 -0.259 0.000 0.261 332 N C -0.232 174.839 175.510 -0.733 0.000 0.979 332 N CA -0.550 52.193 53.050 -0.513 0.000 0.930 332 N CB 0.370 38.723 38.487 -0.223 0.000 1.172 332 N HN 0.815 nan 8.380 nan 0.000 0.499 333 N N 1.429 119.643 118.700 -0.810 0.000 2.521 333 N HA -0.018 4.566 4.740 -0.259 0.000 0.188 333 N C 0.320 175.744 175.510 -0.145 0.000 1.146 333 N CA 0.255 53.021 53.050 -0.474 0.000 0.893 333 N CB 0.211 38.548 38.487 -0.249 0.000 0.975 333 N HN 0.214 nan 8.380 nan 0.000 0.451 334 S N -0.582 115.037 115.700 -0.134 0.000 2.501 334 S HA 0.140 4.454 4.470 -0.259 0.000 0.220 334 S C 0.643 175.242 174.600 -0.002 0.000 0.997 334 S CA -0.348 57.824 58.200 -0.047 0.000 0.919 334 S CB 0.217 63.386 63.200 -0.052 0.000 0.778 334 S HN 0.153 nan 8.310 nan 0.000 0.523 335 V N 2.960 122.874 119.914 -0.001 0.000 2.881 335 V HA 0.168 4.133 4.120 -0.259 0.000 0.303 335 V C 0.131 176.290 176.094 0.109 0.000 1.070 335 V CA -0.565 61.769 62.300 0.057 0.000 1.074 335 V CB 1.066 32.929 31.823 0.067 0.000 1.012 335 V HN 0.193 nan 8.190 nan 0.000 0.482 336 D N 4.794 125.269 120.400 0.125 0.000 2.347 336 D HA 0.299 4.784 4.640 -0.259 0.000 0.235 336 D C -1.690 174.695 176.300 0.141 0.000 1.149 336 D CA -2.058 52.028 54.000 0.144 0.000 0.850 336 D CB 1.956 42.857 40.800 0.169 0.000 1.061 336 D HN 0.140 nan 8.370 nan 0.000 0.487 337 P HA -0.104 nan 4.420 nan 0.000 0.213 337 P C -0.171 177.085 177.300 -0.074 0.000 1.170 337 P CA 0.743 63.858 63.100 0.026 0.000 0.898 337 P CB 0.076 31.741 31.700 -0.057 0.000 0.787 338 R N 0.159 120.609 120.500 -0.084 0.000 2.531 338 R HA -0.135 4.049 4.340 -0.259 0.000 0.269 338 R C 0.179 176.394 176.300 -0.142 0.000 0.898 338 R CA 0.386 56.426 56.100 -0.100 0.000 1.111 338 R CB -0.574 29.715 30.300 -0.019 0.000 0.865 338 R HN 0.167 nan 8.270 nan 0.000 0.427 339 I N 2.812 123.251 120.570 -0.219 0.000 2.471 339 I HA -0.025 3.989 4.170 -0.259 0.000 0.286 339 I C 1.359 177.282 176.117 -0.324 0.000 1.079 339 I CA 0.207 61.308 61.300 -0.330 0.000 1.398 339 I CB 0.789 38.648 38.000 -0.235 0.000 1.403 339 I HN 0.668 nan 8.210 nan 0.000 0.530 340 S N 5.375 120.733 115.700 -0.570 0.000 2.614 340 S HA 0.173 4.488 4.470 -0.259 0.000 0.265 340 S C 1.037 175.419 174.600 -0.362 0.000 1.303 340 S CA -0.561 57.218 58.200 -0.701 0.000 1.000 340 S CB 1.351 63.483 63.200 -1.780 0.000 0.935 340 S HN 0.634 nan 8.310 nan 0.000 0.551 341 N N 0.250 118.821 118.700 -0.216 0.000 2.142 341 N HA -0.117 4.467 4.740 -0.259 0.000 0.186 341 N C 1.730 177.258 175.510 0.029 0.000 1.023 341 N CA 1.338 54.397 53.050 0.014 0.000 0.852 341 N CB -0.706 37.885 38.487 0.173 0.000 0.998 341 N HN 0.529 nan 8.380 nan 0.000 0.424 342 V N 0.777 120.631 119.914 -0.099 0.000 2.490 342 V HA -0.180 3.785 4.120 -0.259 0.000 0.250 342 V C 2.057 178.055 176.094 -0.161 0.000 1.061 342 V CA 1.438 63.648 62.300 -0.151 0.000 1.064 342 V CB -0.759 30.623 31.823 -0.736 0.000 0.670 342 V HN 0.282 nan 8.190 nan 0.000 0.461 343 F N 2.022 121.717 119.950 -0.424 0.000 2.161 343 F HA -0.196 4.175 4.527 -0.260 0.000 0.300 343 F C 2.615 178.305 175.800 -0.184 0.000 1.089 343 F CA 2.320 60.127 58.000 -0.322 0.000 1.282 343 F CB -0.727 38.020 39.000 -0.423 0.000 1.010 343 F HN 0.379 nan 8.300 nan 0.000 0.485 344 T N -2.318 112.137 114.554 -0.165 0.000 3.077 344 T HA -0.176 4.019 4.350 -0.259 0.000 0.269 344 T C 1.523 175.853 174.700 -0.617 0.000 1.146 344 T CA 1.400 63.276 62.100 -0.373 0.000 1.091 344 T CB -1.002 67.607 68.868 -0.432 0.000 0.892 344 T HN 0.356 nan 8.240 nan 0.000 0.533 345 F N 0.636 120.496 119.950 -0.150 0.000 2.553 345 F HA 0.552 4.924 4.527 -0.257 0.000 0.282 345 F C 2.785 178.589 175.800 0.007 0.000 1.089 345 F CA -0.036 57.920 58.000 -0.072 0.000 1.411 345 F CB -0.479 38.497 39.000 -0.040 0.000 1.125 345 F HN 0.169 nan 8.300 nan 0.000 0.610 346 A N 0.240 123.088 122.820 0.048 0.000 1.908 346 A HA -0.241 3.923 4.320 -0.259 0.000 0.218 346 A C 1.962 179.605 177.584 0.099 0.000 1.181 346 A CA 1.406 53.454 52.037 0.020 0.000 0.627 346 A CB -1.143 17.795 19.000 -0.103 0.000 0.818 346 A HN 0.376 nan 8.150 nan 0.000 0.445 347 F N 0.799 120.520 119.950 -0.383 0.000 2.604 347 F HA 0.041 4.411 4.527 -0.262 0.000 0.298 347 F C 1.813 177.322 175.800 -0.484 0.000 1.131 347 F CA 0.323 58.063 58.000 -0.434 0.000 1.457 347 F CB -0.452 38.083 39.000 -0.775 0.000 1.095 347 F HN 0.218 nan 8.300 nan 0.000 0.574 348 R N 0.041 120.442 120.500 -0.165 0.000 2.343 348 R HA -0.122 4.063 4.340 -0.259 0.000 0.202 348 R C 1.708 177.939 176.300 -0.115 0.000 1.023 348 R CA 0.484 56.362 56.100 -0.370 0.000 1.084 348 R CB -0.936 29.156 30.300 -0.347 0.000 0.956 348 R HN 0.385 nan 8.270 nan 0.000 0.478 349 F N -1.673 118.303 119.950 0.042 0.000 2.365 349 F HA 0.152 4.523 4.527 -0.260 0.000 0.300 349 F C 1.902 177.740 175.800 0.064 0.000 1.090 349 F CA 0.497 58.519 58.000 0.036 0.000 1.408 349 F CB -0.817 38.197 39.000 0.022 0.000 1.060 349 F HN -0.131 nan 8.300 nan 0.000 0.534 350 G N 0.227 108.630 108.800 -0.661 0.000 2.450 350 G HA2 -0.256 3.549 3.960 -0.259 0.000 0.220 350 G HA3 -0.256 3.549 3.960 -0.259 0.000 0.220 350 G C 1.319 176.241 174.900 0.036 0.000 1.130 350 G CA 1.056 45.907 45.100 -0.415 0.000 0.760 350 G HN 0.623 nan 8.290 nan 0.000 0.557 351 H N -0.252 118.839 119.070 0.036 0.000 2.489 351 H HA 0.024 4.425 4.556 -0.259 0.000 0.295 351 H C 2.237 177.684 175.328 0.198 0.000 1.082 351 H CA 0.823 56.956 56.048 0.142 0.000 1.295 351 H CB -0.013 29.905 29.762 0.260 0.000 1.380 351 H HN 0.368 nan 8.280 nan 0.000 0.548 352 M N 0.120 119.914 119.600 0.323 0.000 2.495 352 M HA 0.002 4.327 4.480 -0.259 0.000 0.237 352 M C 0.693 177.127 176.300 0.224 0.000 1.131 352 M CA 0.755 56.212 55.300 0.262 0.000 1.032 352 M CB 0.433 33.153 32.600 0.201 0.000 1.513 352 M HN 0.274 nan 8.290 nan 0.000 0.488 353 E N 0.175 120.504 120.200 0.215 0.000 2.498 353 E HA 0.124 4.319 4.350 -0.259 0.000 0.203 353 E C -0.105 176.600 176.600 0.176 0.000 1.013 353 E CA -0.117 56.406 56.400 0.205 0.000 0.927 353 E CB 0.909 30.732 29.700 0.204 0.000 1.012 353 E HN 0.167 nan 8.360 nan 0.000 0.482 354 V N 4.766 124.783 119.914 0.171 0.000 2.455 354 V HA 0.143 4.107 4.120 -0.259 0.000 0.273 354 V C -1.845 174.352 176.094 0.171 0.000 1.045 354 V CA -1.425 60.966 62.300 0.152 0.000 0.976 354 V CB 0.402 32.313 31.823 0.147 0.000 0.993 354 V HN 0.056 nan 8.190 nan 0.000 0.475 355 P HA 0.216 nan 4.420 nan 0.000 0.279 355 P C 0.725 178.107 177.300 0.137 0.000 1.276 355 P CA -0.493 62.700 63.100 0.155 0.000 0.801 355 P CB 1.036 32.817 31.700 0.135 0.000 1.127 356 S N -1.914 113.866 115.700 0.135 0.000 2.522 356 S HA 0.040 4.355 4.470 -0.259 0.000 0.227 356 S C 0.850 175.492 174.600 0.071 0.000 0.986 356 S CA 0.832 59.097 58.200 0.108 0.000 0.929 356 S CB -1.157 62.107 63.200 0.106 0.000 0.769 356 S HN 0.787 nan 8.310 nan 0.000 0.529 357 T N -1.785 112.806 114.554 0.060 0.000 2.865 357 T HA 0.746 4.941 4.350 -0.259 0.000 0.294 357 T C -1.086 173.625 174.700 0.018 0.000 1.119 357 T CA -0.775 61.342 62.100 0.028 0.000 1.007 357 T CB 1.832 70.723 68.868 0.038 0.000 1.225 357 T HN 0.039 nan 8.240 nan 0.000 0.515 358 V N 1.214 121.122 119.914 -0.010 0.000 2.760 358 V HA 0.713 4.678 4.120 -0.259 0.000 0.309 358 V C -0.282 175.804 176.094 -0.013 0.000 1.077 358 V CA -0.721 61.570 62.300 -0.015 0.000 0.910 358 V CB 2.278 34.069 31.823 -0.052 0.000 1.008 358 V HN 1.145 nan 8.190 nan 0.000 0.424 359 S N 2.675 118.376 115.700 0.002 0.000 2.607 359 S HA 0.763 5.078 4.470 -0.259 0.000 0.303 359 S C -0.608 173.983 174.600 -0.016 0.000 1.086 359 S CA -0.796 57.410 58.200 0.011 0.000 0.995 359 S CB 1.759 64.982 63.200 0.038 0.000 1.084 359 S HN 0.656 nan 8.310 nan 0.000 0.507 360 R N 1.330 121.834 120.500 0.007 0.000 2.387 360 R HA 0.644 4.828 4.340 -0.259 0.000 0.314 360 R C -1.090 175.234 176.300 0.039 0.000 0.958 360 R CA -0.194 55.883 56.100 -0.040 0.000 0.846 360 R CB 0.715 30.993 30.300 -0.036 0.000 1.147 360 R HN 0.453 nan 8.270 nan 0.000 0.447 361 L N 2.200 123.381 121.223 -0.071 0.000 2.342 361 L HA 0.542 4.727 4.340 -0.259 0.000 0.271 361 L C -0.214 176.596 176.870 -0.100 0.000 1.008 361 L CA -1.186 53.618 54.840 -0.060 0.000 0.818 361 L CB 1.882 43.843 42.059 -0.164 0.000 1.296 361 L HN 0.665 nan 8.230 nan 0.000 0.427 362 D N -0.606 119.802 120.400 0.014 0.000 2.478 362 D HA 0.137 4.622 4.640 -0.259 0.000 0.263 362 D C 0.687 176.886 176.300 -0.167 0.000 1.153 362 D CA -0.605 53.433 54.000 0.063 0.000 1.038 362 D CB 0.570 41.500 40.800 0.217 0.000 1.120 362 D HN 0.569 nan 8.370 nan 0.000 0.564 363 E N -0.613 119.528 120.200 -0.100 0.000 2.169 363 E HA -0.283 3.912 4.350 -0.259 0.000 0.202 363 E C 0.639 177.166 176.600 -0.122 0.000 1.016 363 E CA 1.730 58.054 56.400 -0.125 0.000 0.817 363 E CB -0.566 29.120 29.700 -0.023 0.000 0.736 363 E HN 0.464 nan 8.360 nan 0.000 0.462 364 N N -0.531 118.129 118.700 -0.067 0.000 2.313 364 N HA 0.078 4.663 4.740 -0.259 0.000 0.207 364 N C -0.920 174.498 175.510 -0.153 0.000 1.141 364 N CA -0.114 52.929 53.050 -0.013 0.000 0.830 364 N CB 0.088 38.642 38.487 0.112 0.000 1.008 364 N HN 0.154 nan 8.380 nan 0.000 0.481 365 Y N -0.269 119.736 120.300 -0.491 0.000 3.491 365 Y HA -0.300 4.093 4.550 -0.261 0.000 0.215 365 Y C 0.101 175.899 175.900 -0.170 0.000 1.219 365 Y CA 0.328 58.159 58.100 -0.448 0.000 1.485 365 Y CB -1.517 36.394 38.460 -0.915 0.000 1.450 365 Y HN 0.270 nan 8.280 nan 0.000 0.603 366 Q N -0.516 119.295 119.800 0.017 0.000 2.378 366 Q HA 0.480 4.665 4.340 -0.259 0.000 0.276 366 Q C -2.268 173.768 176.000 0.060 0.000 1.083 366 Q CA -2.303 53.533 55.803 0.055 0.000 0.856 366 Q CB 1.187 29.961 28.738 0.061 0.000 1.383 366 Q HN -0.117 nan 8.270 nan 0.000 0.458 367 P HA -0.124 nan 4.420 nan 0.000 0.263 367 P C -1.007 176.369 177.300 0.127 0.000 1.168 367 P CA 0.538 63.692 63.100 0.091 0.000 0.759 367 P CB 0.261 31.997 31.700 0.060 0.000 0.782 368 W N 4.908 126.188 121.300 -0.032 0.000 2.314 368 W HA 0.505 5.012 4.660 -0.255 0.000 0.310 368 W C 0.520 177.031 176.519 -0.014 0.000 1.075 368 W CA 1.026 58.353 57.345 -0.031 0.000 1.253 368 W CB 0.546 29.980 29.460 -0.045 0.000 1.238 368 W HN 0.850 nan 8.180 nan 0.000 0.440 369 G N 6.129 114.637 108.800 -0.487 0.000 2.750 369 G HA2 -0.273 3.532 3.960 -0.259 0.000 0.228 369 G HA3 -0.273 3.532 3.960 -0.259 0.000 0.228 369 G C -1.666 173.142 174.900 -0.154 0.000 1.367 369 G CA -0.236 44.596 45.100 -0.447 0.000 0.871 369 G HN 0.480 nan 8.290 nan 0.000 0.560 370 P HA 0.187 nan 4.420 nan 0.000 0.245 370 P C 0.467 177.769 177.300 0.003 0.000 1.199 370 P CA 0.972 64.047 63.100 -0.042 0.000 0.807 370 P CB 0.388 32.060 31.700 -0.046 0.000 1.002 371 E N -0.077 120.140 120.200 0.029 0.000 3.105 371 E HA 0.390 4.585 4.350 -0.259 0.000 0.219 371 E C 1.034 177.685 176.600 0.084 0.000 1.064 371 E CA -0.385 56.046 56.400 0.052 0.000 1.342 371 E CB 0.559 30.296 29.700 0.061 0.000 1.295 371 E HN 0.047 nan 8.360 nan 0.000 0.438 372 A N 1.497 124.372 122.820 0.092 0.000 1.892 372 A HA -0.208 3.957 4.320 -0.259 0.000 0.218 372 A C 1.265 178.898 177.584 0.081 0.000 1.188 372 A CA 1.227 53.342 52.037 0.130 0.000 0.631 372 A CB -0.037 19.032 19.000 0.114 0.000 0.822 372 A HN 0.375 nan 8.150 nan 0.000 0.447 373 E N -0.327 119.904 120.200 0.053 0.000 2.197 373 E HA 0.568 4.763 4.350 -0.259 0.000 0.281 373 E C -1.407 175.199 176.600 0.010 0.000 0.995 373 E CA -0.426 55.992 56.400 0.031 0.000 0.808 373 E CB 0.552 30.275 29.700 0.037 0.000 1.093 373 E HN 0.408 nan 8.360 nan 0.000 0.394 374 L N 5.251 126.463 121.223 -0.018 0.000 2.370 374 L HA 0.476 4.661 4.340 -0.259 0.000 0.266 374 L C -2.325 174.504 176.870 -0.068 0.000 1.002 374 L CA -2.671 52.136 54.840 -0.054 0.000 0.818 374 L CB 2.076 44.075 42.059 -0.099 0.000 1.325 374 L HN 0.484 nan 8.230 nan 0.000 0.418 375 P HA -0.009 nan 4.420 nan 0.000 0.266 375 P C 0.606 177.803 177.300 -0.173 0.000 1.215 375 P CA -0.228 62.833 63.100 -0.065 0.000 0.763 375 P CB 0.646 32.315 31.700 -0.051 0.000 0.806 376 L N 5.290 126.451 121.223 -0.104 0.000 2.123 376 L HA -0.256 3.929 4.340 -0.259 0.000 0.217 376 L C 2.126 178.673 176.870 -0.539 0.000 1.081 376 L CA 2.089 56.790 54.840 -0.232 0.000 0.772 376 L CB -1.207 40.797 42.059 -0.093 0.000 0.890 376 L HN 0.575 nan 8.230 nan 0.000 0.437 377 H N -2.361 116.499 119.070 -0.350 0.000 2.547 377 H HA 0.030 4.431 4.556 -0.259 0.000 0.272 377 H C 1.520 176.778 175.328 -0.117 0.000 0.989 377 H CA 1.157 57.019 56.048 -0.311 0.000 1.214 377 H CB -0.663 29.201 29.762 0.171 0.000 1.389 377 H HN 0.544 nan 8.280 nan 0.000 0.577 378 T N -1.084 113.054 114.554 -0.694 0.000 3.107 378 T HA 0.204 4.399 4.350 -0.259 0.000 0.249 378 T C 1.394 175.942 174.700 -0.253 0.000 1.096 378 T CA -0.238 61.596 62.100 -0.442 0.000 1.012 378 T CB -0.323 68.296 68.868 -0.415 0.000 0.977 378 T HN 0.324 nan 8.240 nan 0.000 0.527 379 L N -0.107 120.899 121.223 -0.361 0.000 2.959 379 L HA 0.495 4.680 4.340 -0.259 0.000 0.259 379 L C -0.450 176.318 176.870 -0.171 0.000 1.185 379 L CA -0.713 53.956 54.840 -0.284 0.000 0.998 379 L CB 0.070 41.948 42.059 -0.302 0.000 1.337 379 L HN 0.125 nan 8.230 nan 0.000 0.555 380 F N 0.394 120.379 119.950 0.059 0.000 2.495 380 F HA 0.184 4.555 4.527 -0.260 0.000 0.365 380 F C 0.841 176.689 175.800 0.081 0.000 1.090 380 F CA -0.694 57.327 58.000 0.035 0.000 1.235 380 F CB -0.287 38.843 39.000 0.218 0.000 1.119 380 F HN -0.036 nan 8.300 nan 0.000 0.562 381 F N 0.716 120.772 119.950 0.177 0.000 3.048 381 F HA -0.326 4.046 4.527 -0.258 0.000 0.269 381 F C 0.535 176.321 175.800 -0.025 0.000 0.960 381 F CA 0.289 58.315 58.000 0.044 0.000 0.909 381 F CB -1.322 37.698 39.000 0.034 0.000 0.837 381 F HN 0.448 nan 8.300 nan 0.000 0.768 382 N N 0.631 119.344 118.700 0.021 0.000 2.501 382 N HA 0.274 4.859 4.740 -0.259 0.000 0.245 382 N C 0.884 176.290 175.510 -0.173 0.000 0.974 382 N CA 0.553 53.547 53.050 -0.093 0.000 0.941 382 N CB 1.136 39.491 38.487 -0.220 0.000 1.122 382 N HN 0.253 nan 8.380 nan 0.000 0.507 383 T N -0.174 114.284 114.554 -0.161 0.000 3.000 383 T HA 0.013 4.208 4.350 -0.259 0.000 0.248 383 T C 1.881 176.485 174.700 -0.161 0.000 1.034 383 T CA -0.362 61.605 62.100 -0.222 0.000 1.060 383 T CB -0.336 68.232 68.868 -0.500 0.000 0.983 383 T HN 0.636 nan 8.240 nan 0.000 0.482 384 W N 2.722 123.937 121.300 -0.141 0.000 2.342 384 W HA -0.032 4.474 4.660 -0.257 0.000 0.297 384 W C 1.501 177.986 176.519 -0.058 0.000 1.213 384 W CA 0.366 57.649 57.345 -0.103 0.000 1.251 384 W CB -0.785 28.614 29.460 -0.102 0.000 1.136 384 W HN 0.068 nan 8.180 nan 0.000 0.526 385 R N 0.884 120.780 120.500 -1.006 0.000 2.241 385 R HA -0.067 4.117 4.340 -0.259 0.000 0.224 385 R C 2.050 178.144 176.300 -0.344 0.000 1.101 385 R CA 1.229 56.788 56.100 -0.903 0.000 0.995 385 R CB -0.490 29.212 30.300 -0.996 0.000 0.870 385 R HN 0.434 nan 8.270 nan 0.000 0.463 386 I N -0.313 120.120 120.570 -0.227 0.000 2.512 386 I HA -0.132 3.883 4.170 -0.259 0.000 0.247 386 I C 2.168 178.249 176.117 -0.061 0.000 1.094 386 I CA 0.597 61.825 61.300 -0.120 0.000 1.427 386 I CB -0.026 37.929 38.000 -0.075 0.000 1.149 386 I HN -0.025 nan 8.210 nan 0.000 0.438 387 I N 0.625 121.144 120.570 -0.085 0.000 2.202 387 I HA -0.244 3.770 4.170 -0.259 0.000 0.242 387 I C 1.257 177.441 176.117 0.112 0.000 1.091 387 I CA 1.505 62.783 61.300 -0.038 0.000 1.368 387 I CB -0.220 37.765 38.000 -0.024 0.000 1.058 387 I HN 0.097 nan 8.210 nan 0.000 0.410 388 K N 0.453 120.950 120.400 0.162 0.000 2.814 388 K HA 0.114 4.278 4.320 -0.259 0.000 0.213 388 K C -0.577 176.171 176.600 0.246 0.000 1.113 388 K CA 0.137 56.550 56.287 0.211 0.000 1.145 388 K CB 0.277 32.920 32.500 0.238 0.000 0.948 388 K HN 0.054 nan 8.250 nan 0.000 0.464 389 D N -0.576 119.937 120.400 0.187 0.000 3.484 389 D HA 0.125 4.610 4.640 -0.259 0.000 0.315 389 D C 0.466 176.865 176.300 0.166 0.000 1.516 389 D CA 0.552 54.701 54.000 0.247 0.000 0.755 389 D CB 0.426 41.346 40.800 0.200 0.000 1.306 389 D HN 0.296 nan 8.370 nan 0.000 0.615 390 G N -0.560 108.314 108.800 0.124 0.000 2.255 390 G HA2 0.229 4.033 3.960 -0.259 0.000 0.196 390 G HA3 0.229 4.033 3.960 -0.259 0.000 0.196 390 G C 1.029 175.890 174.900 -0.065 0.000 0.998 390 G CA 0.452 45.478 45.100 -0.124 0.000 0.656 390 G HN 1.227 nan 8.290 nan 0.000 0.490 391 G N 0.082 108.903 108.800 0.036 0.000 2.645 391 G HA2 -0.031 3.774 3.960 -0.259 0.000 0.246 391 G HA3 -0.031 3.774 3.960 -0.259 0.000 0.246 391 G C 0.997 175.900 174.900 0.006 0.000 1.322 391 G CA 0.786 45.978 45.100 0.154 0.000 0.898 391 G HN 1.791 nan 8.290 nan 0.000 0.573 392 I N -3.005 117.597 120.570 0.053 0.000 3.793 392 I HA 0.322 4.337 4.170 -0.259 0.000 0.315 392 I C 1.352 177.414 176.117 -0.091 0.000 1.275 392 I CA 1.244 62.531 61.300 -0.022 0.000 1.214 392 I CB 0.065 38.076 38.000 0.019 0.000 1.018 392 I HN 0.256 nan 8.210 nan 0.000 0.439 393 D N 2.491 122.815 120.400 -0.125 0.000 2.162 393 D HA 0.005 4.490 4.640 -0.259 0.000 0.203 393 D C -0.453 175.697 176.300 -0.249 0.000 0.967 393 D CA 1.116 55.015 54.000 -0.168 0.000 0.840 393 D CB -1.070 39.623 40.800 -0.178 0.000 0.972 393 D HN 0.317 nan 8.370 nan 0.000 0.482 394 P HA -0.000 nan 4.420 nan 0.000 0.220 394 P C 1.518 178.649 177.300 -0.282 0.000 1.152 394 P CA 0.700 63.534 63.100 -0.443 0.000 0.812 394 P CB 0.159 31.352 31.700 -0.845 0.000 0.792 395 L N -1.426 119.663 121.223 -0.223 0.000 2.131 395 L HA -0.084 4.101 4.340 -0.259 0.000 0.206 395 L C 2.205 179.035 176.870 -0.068 0.000 1.087 395 L CA 0.982 55.744 54.840 -0.131 0.000 0.767 395 L CB -0.803 41.189 42.059 -0.112 0.000 0.917 395 L HN -0.158 nan 8.230 nan 0.000 0.441 396 V N -0.272 119.605 119.914 -0.061 0.000 2.515 396 V HA -0.211 3.754 4.120 -0.259 0.000 0.250 396 V C 2.556 178.665 176.094 0.025 0.000 1.058 396 V CA 1.470 63.776 62.300 0.010 0.000 1.064 396 V CB -0.647 31.192 31.823 0.025 0.000 0.675 396 V HN 0.407 nan 8.190 nan 0.000 0.461 397 R N 0.415 120.868 120.500 -0.078 0.000 2.081 397 R HA -0.089 4.096 4.340 -0.259 0.000 0.235 397 R C 2.503 178.847 176.300 0.073 0.000 1.131 397 R CA 1.473 57.512 56.100 -0.101 0.000 0.960 397 R CB -0.819 29.124 30.300 -0.594 0.000 0.856 397 R HN 0.576 nan 8.270 nan 0.000 0.436 398 G N 1.189 109.994 108.800 0.007 0.000 2.432 398 G HA2 -0.212 3.593 3.960 -0.259 0.000 0.219 398 G HA3 -0.212 3.593 3.960 -0.259 0.000 0.219 398 G C 1.464 176.424 174.900 0.100 0.000 1.135 398 G CA 0.282 45.419 45.100 0.060 0.000 0.767 398 G HN 0.134 nan 8.290 nan 0.000 0.550 399 L N -0.334 120.939 121.223 0.083 0.000 2.131 399 L HA 0.009 4.194 4.340 -0.259 0.000 0.210 399 L C 2.799 179.737 176.870 0.113 0.000 1.092 399 L CA 0.599 55.489 54.840 0.083 0.000 0.759 399 L CB -0.175 41.917 42.059 0.055 0.000 0.903 399 L HN 0.233 nan 8.230 nan 0.000 0.435 400 L N -1.293 120.039 121.223 0.181 0.000 2.102 400 L HA -0.021 4.164 4.340 -0.259 0.000 0.202 400 L C 2.641 179.699 176.870 0.314 0.000 1.076 400 L CA 0.952 55.931 54.840 0.233 0.000 0.761 400 L CB -0.531 41.750 42.059 0.371 0.000 0.921 400 L HN 0.136 nan 8.230 nan 0.000 0.444 401 A N -0.997 122.061 122.820 0.397 0.000 2.072 401 A HA 0.046 4.211 4.320 -0.259 0.000 0.216 401 A C 1.146 178.865 177.584 0.225 0.000 1.156 401 A CA 0.590 52.842 52.037 0.357 0.000 0.701 401 A CB 0.032 19.253 19.000 0.369 0.000 0.816 401 A HN 0.044 nan 8.150 nan 0.000 0.458 402 K N 0.642 121.150 120.400 0.180 0.000 2.148 402 K HA 0.481 4.646 4.320 -0.259 0.000 0.239 402 K C -0.522 176.162 176.600 0.140 0.000 1.018 402 K CA -0.188 56.183 56.287 0.141 0.000 0.923 402 K CB 0.649 33.218 32.500 0.114 0.000 1.117 402 K HN 0.247 nan 8.250 nan 0.000 0.477 403 K N 0.282 120.760 120.400 0.129 0.000 2.238 403 K HA 0.369 4.534 4.320 -0.259 0.000 0.239 403 K C -0.028 176.663 176.600 0.153 0.000 0.987 403 K CA -0.650 55.719 56.287 0.137 0.000 0.857 403 K CB 1.536 34.106 32.500 0.117 0.000 1.154 403 K HN 0.336 nan 8.250 nan 0.000 0.439 404 S N 0.721 116.535 115.700 0.190 0.000 2.645 404 S HA 0.111 4.426 4.470 -0.259 0.000 0.266 404 S C -0.166 174.544 174.600 0.184 0.000 1.258 404 S CA -0.556 57.775 58.200 0.218 0.000 0.990 404 S CB 0.711 64.117 63.200 0.344 0.000 0.967 404 S HN 0.427 nan 8.310 nan 0.000 0.556 405 K N 0.711 121.220 120.400 0.182 0.000 2.154 405 K HA 0.402 4.566 4.320 -0.259 0.000 0.264 405 K C -0.930 175.769 176.600 0.164 0.000 1.008 405 K CA -0.560 55.822 56.287 0.159 0.000 0.937 405 K CB 0.443 33.046 32.500 0.171 0.000 1.002 405 K HN 0.379 nan 8.250 nan 0.000 0.469 406 L N 4.081 125.373 121.223 0.115 0.000 2.309 406 L HA 0.305 4.490 4.340 -0.259 0.000 0.282 406 L C -0.247 176.666 176.870 0.073 0.000 1.036 406 L CA -0.472 54.428 54.840 0.101 0.000 0.806 406 L CB 1.452 43.546 42.059 0.058 0.000 1.220 406 L HN 0.739 nan 8.230 nan 0.000 0.429 407 M N 4.768 124.422 119.600 0.091 0.000 2.249 407 M HA 0.100 4.425 4.480 -0.259 0.000 0.340 407 M C -0.683 175.618 176.300 0.001 0.000 1.166 407 M CA 0.719 56.053 55.300 0.057 0.000 1.115 407 M CB -0.079 32.559 32.600 0.063 0.000 1.606 407 M HN 0.794 nan 8.290 nan 0.000 0.448 408 N N 3.306 121.984 118.700 -0.037 0.000 2.425 408 N HA 0.195 4.779 4.740 -0.259 0.000 0.289 408 N C -0.190 175.279 175.510 -0.069 0.000 1.074 408 N CA -0.237 52.773 53.050 -0.066 0.000 0.905 408 N CB 1.197 39.612 38.487 -0.119 0.000 1.586 408 N HN 0.660 nan 8.380 nan 0.000 0.490 409 Q N 0.741 120.509 119.800 -0.053 0.000 2.297 409 Q HA -0.060 4.125 4.340 -0.259 0.000 0.208 409 Q C -0.128 175.850 176.000 -0.037 0.000 0.981 409 Q CA 1.268 57.043 55.803 -0.046 0.000 0.876 409 Q CB 0.335 29.049 28.738 -0.040 0.000 0.921 409 Q HN 0.579 nan 8.270 nan 0.000 0.446 410 D N -0.181 120.189 120.400 -0.051 0.000 2.389 410 D HA 0.064 4.549 4.640 -0.259 0.000 0.206 410 D C -0.059 176.204 176.300 -0.062 0.000 1.055 410 D CA 0.470 54.449 54.000 -0.034 0.000 0.856 410 D CB 0.541 41.324 40.800 -0.029 0.000 0.957 410 D HN 0.084 nan 8.370 nan 0.000 0.509 411 K N 0.726 121.015 120.400 -0.186 0.000 2.827 411 K HA 0.350 4.514 4.320 -0.259 0.000 0.186 411 K C 0.681 177.098 176.600 -0.304 0.000 1.093 411 K CA -0.070 55.893 56.287 -0.540 0.000 0.993 411 K CB 1.572 33.398 32.500 -1.123 0.000 1.199 411 K HN -0.155 nan 8.250 nan 0.000 0.598 412 M N 0.057 119.687 119.600 0.049 0.000 2.102 412 M HA 0.031 4.356 4.480 -0.259 0.000 0.259 412 M C 0.551 177.013 176.300 0.269 0.000 1.083 412 M CA 1.141 56.514 55.300 0.122 0.000 1.141 412 M CB 0.332 32.999 32.600 0.111 0.000 1.318 412 M HN 0.037 nan 8.290 nan 0.000 0.421 413 V N 0.560 120.718 119.914 0.407 0.000 2.483 413 V HA 0.175 4.140 4.120 -0.259 0.000 0.297 413 V C 0.004 176.330 176.094 0.387 0.000 1.027 413 V CA -0.845 61.695 62.300 0.400 0.000 0.855 413 V CB 1.502 33.542 31.823 0.363 0.000 0.995 413 V HN 0.309 nan 8.190 nan 0.000 0.424 414 T N 3.040 117.807 114.554 0.355 0.000 2.946 414 T HA -0.019 4.176 4.350 -0.259 0.000 0.312 414 T C 1.450 176.154 174.700 0.006 0.000 1.066 414 T CA 0.627 62.779 62.100 0.088 0.000 1.138 414 T CB 0.710 69.680 68.868 0.170 0.000 1.014 414 T HN 0.793 nan 8.240 nan 0.000 0.544 415 S N 3.171 118.782 115.700 -0.147 0.000 2.465 415 S HA -0.079 4.236 4.470 -0.259 0.000 0.241 415 S C 1.879 176.502 174.600 0.040 0.000 1.000 415 S CA 0.657 58.818 58.200 -0.064 0.000 0.964 415 S CB -0.162 62.960 63.200 -0.129 0.000 0.763 415 S HN 0.714 nan 8.310 nan 0.000 0.512 416 E N 0.827 121.081 120.200 0.090 0.000 2.204 416 E HA -0.023 4.171 4.350 -0.259 0.000 0.195 416 E C 1.673 178.479 176.600 0.345 0.000 0.990 416 E CA 0.734 57.258 56.400 0.206 0.000 0.821 416 E CB -0.101 29.722 29.700 0.206 0.000 0.750 416 E HN 0.500 nan 8.360 nan 0.000 0.477 417 L N -0.703 120.671 121.223 0.251 0.000 2.500 417 L HA 0.168 4.353 4.340 -0.259 0.000 0.219 417 L C 2.479 179.427 176.870 0.129 0.000 1.057 417 L CA 0.048 55.013 54.840 0.209 0.000 0.854 417 L CB 0.090 42.239 42.059 0.150 0.000 1.078 417 L HN -0.083 nan 8.230 nan 0.000 0.480 418 R N -0.070 120.501 120.500 0.119 0.000 2.200 418 R HA 0.021 4.206 4.340 -0.259 0.000 0.208 418 R C 1.121 177.468 176.300 0.079 0.000 1.033 418 R CA 0.786 56.944 56.100 0.098 0.000 1.000 418 R CB 0.347 30.704 30.300 0.096 0.000 0.906 418 R HN 0.336 nan 8.270 nan 0.000 0.462 419 N N -0.914 117.832 118.700 0.077 0.000 2.218 419 N HA 0.055 4.640 4.740 -0.259 0.000 0.224 419 N C 0.056 175.625 175.510 0.098 0.000 1.248 419 N CA 0.245 53.327 53.050 0.052 0.000 0.875 419 N CB 0.861 39.346 38.487 -0.004 0.000 1.165 419 N HN 0.048 nan 8.380 nan 0.000 0.485 420 K N 0.754 121.252 120.400 0.162 0.000 2.414 420 K HA 0.214 4.379 4.320 -0.259 0.000 0.204 420 K C 0.039 176.913 176.600 0.457 0.000 1.026 420 K CA -0.419 56.029 56.287 0.268 0.000 1.108 420 K CB 0.977 33.554 32.500 0.127 0.000 0.855 420 K HN -0.067 nan 8.250 nan 0.000 0.517 421 L N 1.647 123.058 121.223 0.313 0.000 2.525 421 L HA 0.086 4.271 4.340 -0.259 0.000 0.278 421 L C -0.403 176.549 176.870 0.135 0.000 1.218 421 L CA 0.301 55.200 54.840 0.097 0.000 0.878 421 L CB 0.006 42.045 42.059 -0.032 0.000 1.127 421 L HN 0.018 nan 8.230 nan 0.000 0.492 422 F N 5.010 124.855 119.950 -0.176 0.000 2.420 422 F HA 0.466 4.837 4.527 -0.259 0.000 0.342 422 F C -0.213 175.464 175.800 -0.205 0.000 1.113 422 F CA -0.293 57.597 58.000 -0.184 0.000 1.059 422 F CB 0.868 39.695 39.000 -0.288 0.000 1.128 422 F HN 0.520 nan 8.300 nan 0.000 0.475 423 Q N 6.978 126.173 119.800 -1.008 0.000 2.345 423 Q HA 0.294 4.479 4.340 -0.259 0.000 0.268 423 Q C -2.186 173.204 176.000 -1.016 0.000 1.054 423 Q CA -1.901 53.420 55.803 -0.803 0.000 0.835 423 Q CB 2.075 30.291 28.738 -0.870 0.000 1.339 423 Q HN 0.413 nan 8.270 nan 0.000 0.447 424 P HA -0.065 nan 4.420 nan 0.000 0.226 424 P C 0.674 177.605 177.300 -0.615 0.000 1.153 424 P CA 1.248 63.955 63.100 -0.655 0.000 0.777 424 P CB 0.337 31.726 31.700 -0.518 0.000 0.794 425 T N -5.110 108.995 114.554 -0.749 0.000 3.010 425 T HA 0.141 4.336 4.350 -0.259 0.000 0.257 425 T C 0.410 174.591 174.700 -0.865 0.000 1.020 425 T CA -0.009 61.614 62.100 -0.796 0.000 0.938 425 T CB -0.368 68.015 68.868 -0.808 0.000 1.049 425 T HN 0.197 nan 8.240 nan 0.000 0.522 426 H N 0.284 119.032 119.070 -0.536 0.000 2.559 426 H HA 0.573 4.973 4.556 -0.259 0.000 0.343 426 H C 0.952 176.079 175.328 -0.336 0.000 1.209 426 H CA -0.802 55.062 56.048 -0.306 0.000 1.287 426 H CB 1.486 31.167 29.762 -0.135 0.000 1.650 426 H HN -0.134 nan 8.280 nan 0.000 0.567 427 K N 0.363 120.826 120.400 0.106 0.000 2.314 427 K HA 0.148 4.312 4.320 -0.259 0.000 0.198 427 K C 0.131 177.048 176.600 0.528 0.000 1.045 427 K CA 0.318 56.792 56.287 0.311 0.000 0.988 427 K CB 0.321 33.026 32.500 0.342 0.000 0.783 427 K HN 0.471 nan 8.250 nan 0.000 0.484 428 I N -2.318 118.492 120.570 0.400 0.000 2.607 428 I HA 0.288 4.302 4.170 -0.259 0.000 0.305 428 I C -0.517 175.932 176.117 0.554 0.000 0.995 428 I CA -0.901 60.691 61.300 0.488 0.000 1.148 428 I CB 1.387 39.583 38.000 0.326 0.000 1.323 428 I HN -0.101 nan 8.210 nan 0.000 0.461 429 H N 3.229 122.619 119.070 0.533 0.000 2.799 429 H HA 0.433 4.833 4.556 -0.259 0.000 0.225 429 H C 0.733 176.268 175.328 0.345 0.000 1.904 429 H CA 0.331 56.700 56.048 0.535 0.000 1.344 429 H CB 0.305 30.370 29.762 0.506 0.000 1.744 429 H HN 0.884 nan 8.280 nan 0.000 0.542 430 G N 0.617 109.655 108.800 0.397 0.000 4.385 430 G HA2 0.065 3.870 3.960 -0.259 0.000 0.283 430 G HA3 0.065 3.870 3.960 -0.259 0.000 0.283 430 G C -0.403 174.522 174.900 0.042 0.000 1.020 430 G CA -0.212 44.991 45.100 0.171 0.000 0.790 430 G HN 0.137 nan 8.290 nan 0.000 0.420 431 F N 0.679 120.658 119.950 0.048 0.000 2.364 431 F HA 0.609 4.982 4.527 -0.258 0.000 0.316 431 F C 0.051 175.866 175.800 0.026 0.000 1.133 431 F CA -1.280 56.730 58.000 0.015 0.000 1.051 431 F CB 1.154 40.123 39.000 -0.051 0.000 1.342 431 F HN -0.088 nan 8.300 nan 0.000 0.507 432 D N 0.977 121.502 120.400 0.209 0.000 2.389 432 D HA 0.162 4.647 4.640 -0.259 0.000 0.256 432 D C 0.575 176.923 176.300 0.080 0.000 1.239 432 D CA -0.369 53.702 54.000 0.119 0.000 0.925 432 D CB 1.015 41.869 40.800 0.090 0.000 1.145 432 D HN 0.345 nan 8.370 nan 0.000 0.542 433 L N 4.348 125.589 121.223 0.031 0.000 2.081 433 L HA -0.053 4.132 4.340 -0.259 0.000 0.212 433 L C 1.931 178.753 176.870 -0.080 0.000 1.080 433 L CA 2.492 57.299 54.840 -0.055 0.000 0.754 433 L CB -0.623 41.329 42.059 -0.178 0.000 0.893 433 L HN 0.496 nan 8.230 nan 0.000 0.433 434 A N -0.831 121.981 122.820 -0.013 0.000 1.898 434 A HA -0.019 4.146 4.320 -0.259 0.000 0.216 434 A C 2.441 179.957 177.584 -0.114 0.000 1.181 434 A CA 1.593 53.589 52.037 -0.068 0.000 0.620 434 A CB -1.037 18.111 19.000 0.246 0.000 0.819 434 A HN 0.539 nan 8.150 nan 0.000 0.442 435 A N -0.351 122.459 122.820 -0.017 0.000 1.930 435 A HA -0.008 4.157 4.320 -0.259 0.000 0.217 435 A C 1.943 179.473 177.584 -0.090 0.000 1.175 435 A CA 1.620 53.635 52.037 -0.037 0.000 0.627 435 A CB -0.527 18.463 19.000 -0.016 0.000 0.815 435 A HN 0.385 nan 8.150 nan 0.000 0.443 436 I N 0.898 121.454 120.570 -0.024 0.000 2.226 436 I HA -0.213 3.802 4.170 -0.259 0.000 0.245 436 I C 2.012 178.168 176.117 0.065 0.000 1.100 436 I CA 1.194 62.555 61.300 0.101 0.000 1.374 436 I CB -0.725 37.389 38.000 0.190 0.000 1.057 436 I HN 0.243 nan 8.210 nan 0.000 0.413 437 N N 0.350 118.967 118.700 -0.138 0.000 2.104 437 N HA -0.145 4.440 4.740 -0.259 0.000 0.190 437 N C 1.943 177.334 175.510 -0.198 0.000 1.024 437 N CA 1.358 54.233 53.050 -0.291 0.000 0.853 437 N CB -0.423 37.417 38.487 -1.079 0.000 1.008 437 N HN 0.314 nan 8.380 nan 0.000 0.424 438 L N 0.304 121.420 121.223 -0.179 0.000 2.072 438 L HA -0.130 4.055 4.340 -0.259 0.000 0.205 438 L C 2.450 179.274 176.870 -0.076 0.000 1.079 438 L CA 0.914 55.726 54.840 -0.047 0.000 0.752 438 L CB -0.351 41.737 42.059 0.048 0.000 0.906 438 L HN 0.135 nan 8.230 nan 0.000 0.436 439 Q N 0.357 120.040 119.800 -0.194 0.000 2.124 439 Q HA -0.242 3.943 4.340 -0.259 0.000 0.202 439 Q C 2.212 178.157 176.000 -0.091 0.000 0.977 439 Q CA 1.604 57.164 55.803 -0.405 0.000 0.850 439 Q CB -0.036 28.026 28.738 -1.127 0.000 0.901 439 Q HN 0.137 nan 8.270 nan 0.000 0.429 440 R N -1.138 119.470 120.500 0.181 0.000 2.148 440 R HA -0.011 4.174 4.340 -0.259 0.000 0.223 440 R C 2.157 178.566 176.300 0.181 0.000 1.088 440 R CA 1.150 57.569 56.100 0.531 0.000 0.985 440 R CB -0.987 29.673 30.300 0.600 0.000 0.880 440 R HN 0.412 nan 8.270 nan 0.000 0.451 441 C N 0.290 119.453 119.300 -0.227 0.000 2.411 441 C HA -0.055 4.250 4.460 -0.259 0.000 0.279 441 C C 2.281 177.140 174.990 -0.219 0.000 1.288 441 C CA 1.157 59.753 59.018 -0.704 0.000 1.764 441 C CB -0.687 26.790 27.740 -0.438 0.000 1.974 441 C HN 0.518 nan 8.230 nan 0.000 0.498 442 R N -0.327 120.206 120.500 0.054 0.000 2.146 442 R HA 0.007 4.192 4.340 -0.259 0.000 0.206 442 R C 1.850 178.326 176.300 0.293 0.000 1.049 442 R CA 1.057 57.271 56.100 0.190 0.000 1.029 442 R CB -0.565 29.903 30.300 0.279 0.000 0.949 442 R HN 0.443 nan 8.270 nan 0.000 0.471 443 D N 1.173 121.829 120.400 0.427 0.000 2.158 443 D HA -0.213 4.272 4.640 -0.259 0.000 0.197 443 D C 1.307 177.892 176.300 0.476 0.000 0.995 443 D CA 1.435 55.728 54.000 0.489 0.000 0.846 443 D CB -0.088 41.154 40.800 0.735 0.000 0.941 443 D HN 0.389 nan 8.370 nan 0.000 0.456 444 H N -1.372 117.868 119.070 0.283 0.000 2.547 444 H HA 0.221 4.621 4.556 -0.259 0.000 0.266 444 H C 1.145 176.479 175.328 0.010 0.000 0.988 444 H CA 0.247 56.447 56.048 0.253 0.000 1.147 444 H CB 0.222 30.221 29.762 0.394 0.000 1.365 444 H HN 0.314 nan 8.280 nan 0.000 0.589 445 G N 1.675 110.371 108.800 -0.173 0.000 2.249 445 G HA2 -0.282 3.523 3.960 -0.259 0.000 0.273 445 G HA3 -0.282 3.523 3.960 -0.259 0.000 0.273 445 G C 0.317 175.059 174.900 -0.264 0.000 1.036 445 G CA -0.083 44.533 45.100 -0.807 0.000 0.824 445 G HN 0.145 nan 8.290 nan 0.000 0.504 446 M N 0.048 119.626 119.600 -0.037 0.000 2.248 446 M HA 0.199 4.524 4.480 -0.259 0.000 0.345 446 M C -1.646 174.727 176.300 0.122 0.000 1.243 446 M CA -1.686 53.675 55.300 0.101 0.000 1.090 446 M CB -0.103 32.518 32.600 0.035 0.000 1.683 446 M HN -0.012 nan 8.290 nan 0.000 0.450 447 P HA 0.211 nan 4.420 nan 0.000 0.274 447 P C 0.210 177.543 177.300 0.054 0.000 1.246 447 P CA -0.268 62.809 63.100 -0.038 0.000 0.795 447 P CB 0.510 31.980 31.700 -0.385 0.000 1.006 448 G N -0.472 108.321 108.800 -0.010 0.000 2.653 448 G HA2 -0.049 3.756 3.960 -0.259 0.000 0.265 448 G HA3 -0.049 3.756 3.960 -0.259 0.000 0.265 448 G C 0.317 175.316 174.900 0.166 0.000 1.237 448 G CA -0.091 45.046 45.100 0.062 0.000 0.946 448 G HN 0.472 nan 8.290 nan 0.000 0.522 449 Y N 0.206 120.533 120.300 0.044 0.000 2.151 449 Y HA -0.220 4.175 4.550 -0.259 0.000 0.284 449 Y C 2.594 178.552 175.900 0.096 0.000 1.166 449 Y CA 2.534 60.684 58.100 0.083 0.000 1.163 449 Y CB -0.024 38.417 38.460 -0.033 0.000 0.974 449 Y HN 0.415 nan 8.280 nan 0.000 0.511 450 N N -0.460 118.213 118.700 -0.044 0.000 2.270 450 N HA -0.126 4.459 4.740 -0.259 0.000 0.181 450 N C 1.972 177.415 175.510 -0.111 0.000 1.016 450 N CA 1.289 54.252 53.050 -0.144 0.000 0.870 450 N CB -0.338 38.127 38.487 -0.036 0.000 0.979 450 N HN 0.324 nan 8.380 nan 0.000 0.431 451 S N 0.016 115.640 115.700 -0.127 0.000 2.370 451 S HA -0.132 4.182 4.470 -0.259 0.000 0.226 451 S C 1.624 176.084 174.600 -0.233 0.000 1.033 451 S CA 1.023 59.081 58.200 -0.236 0.000 1.011 451 S CB -0.348 62.606 63.200 -0.410 0.000 0.852 451 S HN 0.516 nan 8.310 nan 0.000 0.457 452 W N 1.549 122.843 121.300 -0.009 0.000 2.518 452 W HA 0.113 4.618 4.660 -0.257 0.000 0.273 452 W C 2.506 179.035 176.519 0.017 0.000 1.247 452 W CA -0.296 57.069 57.345 0.033 0.000 1.288 452 W CB -0.016 29.443 29.460 -0.001 0.000 1.107 452 W HN 0.074 nan 8.180 nan 0.000 0.586 453 R N 0.080 120.591 120.500 0.019 0.000 2.081 453 R HA -0.068 4.117 4.340 -0.259 0.000 0.235 453 R C 2.361 178.686 176.300 0.043 0.000 1.131 453 R CA 1.535 57.597 56.100 -0.064 0.000 0.960 453 R CB -1.537 28.601 30.300 -0.271 0.000 0.856 453 R HN 0.331 nan 8.270 nan 0.000 0.436 454 G N 0.655 109.473 108.800 0.030 0.000 2.446 454 G HA2 -0.307 3.498 3.960 -0.259 0.000 0.217 454 G HA3 -0.307 3.498 3.960 -0.259 0.000 0.217 454 G C 1.379 176.344 174.900 0.108 0.000 1.168 454 G CA 0.537 45.663 45.100 0.043 0.000 0.771 454 G HN 0.299 nan 8.290 nan 0.000 0.551 455 F N 1.032 121.002 119.950 0.034 0.000 2.154 455 F HA -0.149 4.222 4.527 -0.260 0.000 0.301 455 F C 2.158 178.043 175.800 0.141 0.000 1.087 455 F CA 1.329 59.390 58.000 0.103 0.000 1.274 455 F CB -0.164 38.990 39.000 0.257 0.000 1.009 455 F HN 0.164 nan 8.300 nan 0.000 0.485 456 c N 0.817 119.580 118.600 0.273 0.000 2.673 456 c HA 0.411 4.825 4.570 -0.259 0.000 0.274 456 c C 1.588 175.750 174.090 0.120 0.000 1.276 456 c CA 0.485 56.927 56.329 0.188 0.000 1.701 456 c CB -1.413 41.248 42.510 0.252 0.000 1.836 456 c HN 0.857 nan 8.230 nan 0.000 0.596 457 G N 1.435 110.270 108.800 0.058 0.000 2.273 457 G HA2 -0.234 3.571 3.960 -0.259 0.000 0.280 457 G HA3 -0.234 3.571 3.960 -0.259 0.000 0.280 457 G C -0.279 174.645 174.900 0.040 0.000 1.047 457 G CA 0.172 45.291 45.100 0.032 0.000 0.869 457 G HN 0.559 nan 8.290 nan 0.000 0.502 458 L N 0.165 121.412 121.223 0.039 0.000 2.333 458 L HA 0.678 4.863 4.340 -0.259 0.000 0.269 458 L C 1.247 178.118 176.870 0.002 0.000 1.010 458 L CA -0.717 54.139 54.840 0.026 0.000 0.818 458 L CB 1.872 43.948 42.059 0.028 0.000 1.306 458 L HN 0.372 nan 8.230 nan 0.000 0.430 459 S N 0.776 116.479 115.700 0.005 0.000 2.566 459 S HA 0.080 4.394 4.470 -0.259 0.000 0.280 459 S C -0.308 174.282 174.600 -0.016 0.000 1.343 459 S CA -0.418 57.783 58.200 0.002 0.000 1.036 459 S CB 0.373 63.582 63.200 0.016 0.000 0.866 459 S HN 0.634 nan 8.310 nan 0.000 0.526 460 Q N 2.004 121.799 119.800 -0.008 0.000 2.523 460 Q HA 0.354 4.538 4.340 -0.259 0.000 0.251 460 Q C -2.469 173.549 176.000 0.030 0.000 1.033 460 Q CA -2.013 53.782 55.803 -0.013 0.000 0.746 460 Q CB 1.344 30.070 28.738 -0.020 0.000 1.189 460 Q HN 0.588 nan 8.270 nan 0.000 0.508 461 P HA -0.061 nan 4.420 nan 0.000 0.266 461 P C -0.246 177.092 177.300 0.064 0.000 1.195 461 P CA 0.017 63.160 63.100 0.073 0.000 0.768 461 P CB 1.190 32.955 31.700 0.107 0.000 0.838 462 K N 0.378 120.806 120.400 0.046 0.000 2.425 462 K HA 0.144 4.309 4.320 -0.259 0.000 0.201 462 K C 1.001 177.621 176.600 0.034 0.000 1.128 462 K CA 0.624 56.937 56.287 0.043 0.000 1.000 462 K CB 0.459 32.983 32.500 0.039 0.000 0.961 462 K HN 0.643 nan 8.250 nan 0.000 0.555 463 T N -2.213 112.358 114.554 0.028 0.000 2.887 463 T HA 0.318 4.513 4.350 -0.259 0.000 0.292 463 T C 1.013 175.720 174.700 0.011 0.000 1.087 463 T CA -0.828 61.283 62.100 0.017 0.000 1.009 463 T CB 1.484 70.364 68.868 0.019 0.000 1.203 463 T HN -0.136 nan 8.240 nan 0.000 0.518 464 L N 1.256 122.481 121.223 0.003 0.000 1.978 464 L HA -0.042 4.143 4.340 -0.259 0.000 0.218 464 L C 2.600 179.473 176.870 0.005 0.000 1.075 464 L CA 2.449 57.288 54.840 -0.001 0.000 0.767 464 L CB -0.984 41.073 42.059 -0.004 0.000 0.890 464 L HN 0.918 nan 8.230 nan 0.000 0.434 465 K N -0.355 120.050 120.400 0.008 0.000 2.089 465 K HA -0.139 4.026 4.320 -0.259 0.000 0.210 465 K C 1.936 178.545 176.600 0.015 0.000 1.048 465 K CA 1.882 58.175 56.287 0.010 0.000 0.926 465 K CB -1.141 31.365 32.500 0.011 0.000 0.714 465 K HN 0.508 nan 8.250 nan 0.000 0.448 466 G N 0.496 109.308 108.800 0.020 0.000 2.404 466 G HA2 -0.221 3.584 3.960 -0.259 0.000 0.215 466 G HA3 -0.221 3.584 3.960 -0.259 0.000 0.215 466 G C 1.442 176.363 174.900 0.036 0.000 1.174 466 G CA 0.845 45.962 45.100 0.029 0.000 0.780 466 G HN 0.333 nan 8.290 nan 0.000 0.537 467 L N 0.353 121.595 121.223 0.033 0.000 2.131 467 L HA -0.006 4.179 4.340 -0.259 0.000 0.210 467 L C 2.889 179.767 176.870 0.015 0.000 1.092 467 L CA 1.763 56.622 54.840 0.031 0.000 0.759 467 L CB -0.462 41.600 42.059 0.006 0.000 0.903 467 L HN 0.293 nan 8.230 nan 0.000 0.435 468 Q N -1.190 118.614 119.800 0.008 0.000 2.061 468 Q HA -0.221 3.964 4.340 -0.259 0.000 0.204 468 Q C 1.974 177.979 176.000 0.009 0.000 0.984 468 Q CA 2.489 58.294 55.803 0.003 0.000 0.846 468 Q CB -0.320 28.420 28.738 0.003 0.000 0.902 468 Q HN 0.576 nan 8.270 nan 0.000 0.421 469 T N 0.389 114.953 114.554 0.016 0.000 2.720 469 T HA -0.124 4.071 4.350 -0.259 0.000 0.268 469 T C 2.011 176.726 174.700 0.026 0.000 1.037 469 T CA 1.417 63.528 62.100 0.019 0.000 1.144 469 T CB -0.292 68.589 68.868 0.021 0.000 0.864 469 T HN 0.049 nan 8.240 nan 0.000 0.444 470 V N 1.058 120.995 119.914 0.040 0.000 2.307 470 V HA -0.050 3.915 4.120 -0.259 0.000 0.245 470 V C 2.322 178.441 176.094 0.043 0.000 1.045 470 V CA 1.226 63.561 62.300 0.058 0.000 1.024 470 V CB -0.552 31.337 31.823 0.109 0.000 0.651 470 V HN 0.306 nan 8.190 nan 0.000 0.449 471 L N -0.430 120.806 121.223 0.021 0.000 2.376 471 L HA 0.078 4.263 4.340 -0.259 0.000 0.219 471 L C 1.442 178.309 176.870 -0.006 0.000 1.133 471 L CA 0.989 55.826 54.840 -0.005 0.000 0.816 471 L CB -1.028 41.010 42.059 -0.035 0.000 0.933 471 L HN 0.373 nan 8.230 nan 0.000 0.449 472 K N 0.165 120.565 120.400 0.001 0.000 3.088 472 K HA -0.239 3.926 4.320 -0.259 0.000 0.273 472 K C 0.151 176.747 176.600 -0.006 0.000 1.111 472 K CA 0.608 56.895 56.287 -0.001 0.000 0.803 472 K CB -1.491 31.009 32.500 -0.000 0.000 1.226 472 K HN 0.355 nan 8.250 nan 0.000 0.485 473 N N 0.440 119.134 118.700 -0.010 0.000 2.558 473 N HA 0.119 4.704 4.740 -0.259 0.000 0.285 473 N C 0.326 175.830 175.510 -0.010 0.000 1.112 473 N CA -0.330 52.713 53.050 -0.012 0.000 0.857 473 N CB 1.637 40.113 38.487 -0.018 0.000 1.376 473 N HN 0.085 nan 8.380 nan 0.000 0.526 474 K N 3.173 123.569 120.400 -0.006 0.000 2.026 474 K HA 0.073 4.237 4.320 -0.259 0.000 0.208 474 K C 1.546 178.142 176.600 -0.006 0.000 1.048 474 K CA 1.246 57.530 56.287 -0.005 0.000 0.929 474 K CB 0.157 32.655 32.500 -0.002 0.000 0.713 474 K HN 0.576 nan 8.250 nan 0.000 0.439 475 I N 0.736 121.303 120.570 -0.005 0.000 2.353 475 I HA -0.223 3.791 4.170 -0.259 0.000 0.248 475 I C 2.204 178.318 176.117 -0.005 0.000 1.119 475 I CA 0.383 61.681 61.300 -0.003 0.000 1.417 475 I CB -0.164 37.837 38.000 0.000 0.000 1.078 475 I HN 0.225 nan 8.210 nan 0.000 0.421 476 L N 1.397 122.614 121.223 -0.010 0.000 2.017 476 L HA -0.132 4.053 4.340 -0.259 0.000 0.208 476 L C 2.603 179.460 176.870 -0.020 0.000 1.073 476 L CA 2.149 56.979 54.840 -0.015 0.000 0.745 476 L CB -0.878 41.164 42.059 -0.028 0.000 0.894 476 L HN 0.181 nan 8.230 nan 0.000 0.432 477 A N -0.552 122.253 122.820 -0.025 0.000 1.917 477 A HA -0.329 3.836 4.320 -0.259 0.000 0.219 477 A C 2.434 180.008 177.584 -0.017 0.000 1.182 477 A CA 2.276 54.297 52.037 -0.028 0.000 0.633 477 A CB -0.681 18.307 19.000 -0.020 0.000 0.819 477 A HN 0.523 nan 8.150 nan 0.000 0.448 478 K N -0.215 120.179 120.400 -0.010 0.000 2.002 478 K HA -0.150 4.015 4.320 -0.259 0.000 0.209 478 K C 2.068 178.665 176.600 -0.005 0.000 1.048 478 K CA 1.918 58.200 56.287 -0.008 0.000 0.930 478 K CB -0.163 32.334 32.500 -0.005 0.000 0.714 478 K HN 0.486 nan 8.250 nan 0.000 0.438 479 K N 0.068 120.468 120.400 0.001 0.000 2.097 479 K HA -0.137 4.028 4.320 -0.259 0.000 0.206 479 K C 1.964 178.578 176.600 0.023 0.000 1.049 479 K CA 0.959 57.250 56.287 0.006 0.000 0.933 479 K CB -0.106 32.401 32.500 0.012 0.000 0.717 479 K HN 0.027 nan 8.250 nan 0.000 0.442 480 L N 0.832 122.078 121.223 0.039 0.000 1.994 480 L HA -0.155 4.029 4.340 -0.259 0.000 0.208 480 L C 2.297 179.238 176.870 0.119 0.000 1.071 480 L CA 1.738 56.646 54.840 0.114 0.000 0.745 480 L CB -0.769 41.305 42.059 0.024 0.000 0.892 480 L HN 0.253 nan 8.230 nan 0.000 0.431 481 M N -0.822 118.794 119.600 0.027 0.000 2.080 481 M HA -0.208 4.117 4.480 -0.259 0.000 0.260 481 M C 1.936 178.209 176.300 -0.044 0.000 1.068 481 M CA 1.459 56.749 55.300 -0.017 0.000 1.109 481 M CB -1.288 31.291 32.600 -0.035 0.000 1.342 481 M HN 0.230 nan 8.290 nan 0.000 0.405 482 D N 0.184 120.563 120.400 -0.033 0.000 2.182 482 D HA -0.095 4.390 4.640 -0.259 0.000 0.201 482 D C 2.233 178.488 176.300 -0.075 0.000 0.986 482 D CA 1.080 55.051 54.000 -0.049 0.000 0.847 482 D CB -0.036 40.745 40.800 -0.032 0.000 0.942 482 D HN 0.330 nan 8.370 nan 0.000 0.467 483 L N -1.160 120.014 121.223 -0.081 0.000 2.168 483 L HA -0.081 4.103 4.340 -0.259 0.000 0.203 483 L C 1.950 178.635 176.870 -0.308 0.000 1.078 483 L CA 0.682 55.399 54.840 -0.205 0.000 0.780 483 L CB -0.074 41.820 42.059 -0.275 0.000 0.939 483 L HN 0.004 nan 8.230 nan 0.000 0.451 484 Y N -0.936 119.302 120.300 -0.104 0.000 2.503 484 Y HA 0.047 4.441 4.550 -0.259 0.000 0.277 484 Y C 1.325 177.060 175.900 -0.275 0.000 1.102 484 Y CA -0.244 57.779 58.100 -0.128 0.000 1.261 484 Y CB 0.400 38.800 38.460 -0.100 0.000 1.096 484 Y HN -0.050 nan 8.280 nan 0.000 0.546 485 K N -0.492 119.775 120.400 -0.222 0.000 3.606 485 K HA -0.236 3.929 4.320 -0.259 0.000 0.279 485 K C 0.308 176.519 176.600 -0.648 0.000 1.137 485 K CA 1.531 57.458 56.287 -0.599 0.000 1.058 485 K CB -1.814 30.045 32.500 -1.069 0.000 1.343 485 K HN 0.370 nan 8.250 nan 0.000 0.462 486 T N -0.553 113.806 114.554 -0.325 0.000 3.172 486 T HA 0.406 4.600 4.350 -0.259 0.000 0.320 486 T C -2.580 172.104 174.700 -0.025 0.000 1.085 486 T CA -1.378 60.657 62.100 -0.108 0.000 1.052 486 T CB 2.064 70.964 68.868 0.054 0.000 1.107 486 T HN -0.315 nan 8.240 nan 0.000 0.458 487 P HA -0.088 nan 4.420 nan 0.000 0.219 487 P C 0.825 178.165 177.300 0.067 0.000 1.144 487 P CA 1.058 64.181 63.100 0.039 0.000 0.806 487 P CB 0.196 31.960 31.700 0.105 0.000 0.771 488 D N -1.369 119.060 120.400 0.049 0.000 2.144 488 D HA -0.110 4.374 4.640 -0.259 0.000 0.199 488 D C 1.350 177.651 176.300 0.002 0.000 0.984 488 D CA 1.064 55.088 54.000 0.039 0.000 0.834 488 D CB -0.714 40.115 40.800 0.048 0.000 0.955 488 D HN 0.157 nan 8.370 nan 0.000 0.465 489 N N -0.010 118.686 118.700 -0.008 0.000 2.398 489 N HA 0.078 4.662 4.740 -0.259 0.000 0.188 489 N C 0.129 175.536 175.510 -0.173 0.000 1.122 489 N CA -0.014 53.027 53.050 -0.014 0.000 0.866 489 N CB 0.225 38.784 38.487 0.121 0.000 0.970 489 N HN 0.261 nan 8.380 nan 0.000 0.462 490 I N 1.830 122.135 120.570 -0.442 0.000 2.581 490 I HA -0.045 3.970 4.170 -0.259 0.000 0.285 490 I C 0.132 176.025 176.117 -0.373 0.000 1.129 490 I CA -0.086 60.651 61.300 -0.938 0.000 1.397 490 I CB 0.206 37.753 38.000 -0.755 0.000 1.399 490 I HN -0.106 nan 8.210 nan 0.000 0.537 491 D N 5.956 126.188 120.400 -0.280 0.000 2.525 491 D HA -0.083 4.401 4.640 -0.259 0.000 0.235 491 D C 1.188 177.518 176.300 0.050 0.000 1.137 491 D CA 0.110 54.116 54.000 0.010 0.000 0.868 491 D CB 1.424 42.306 40.800 0.137 0.000 1.180 491 D HN 0.465 nan 8.370 nan 0.000 0.465 492 I N 2.778 123.424 120.570 0.128 0.000 2.315 492 I HA -0.226 3.789 4.170 -0.259 0.000 0.251 492 I C 1.806 178.007 176.117 0.141 0.000 1.125 492 I CA 1.261 62.664 61.300 0.173 0.000 1.392 492 I CB -0.178 37.911 38.000 0.149 0.000 1.065 492 I HN 0.615 nan 8.210 nan 0.000 0.424 493 W N 0.492 121.784 121.300 -0.013 0.000 2.355 493 W HA -0.221 4.283 4.660 -0.260 0.000 0.309 493 W C 2.317 178.857 176.519 0.035 0.000 1.206 493 W CA 1.966 59.328 57.345 0.028 0.000 1.284 493 W CB -0.462 29.025 29.460 0.046 0.000 1.145 493 W HN 0.242 nan 8.180 nan 0.000 0.502 494 I N 0.680 121.238 120.570 -0.020 0.000 2.584 494 I HA 0.130 4.145 4.170 -0.259 0.000 0.255 494 I C 2.374 178.329 176.117 -0.269 0.000 1.145 494 I CA 2.037 63.178 61.300 -0.264 0.000 1.462 494 I CB -1.004 37.022 38.000 0.043 0.000 1.102 494 I HN 0.050 nan 8.210 nan 0.000 0.433 495 G N -0.054 108.607 108.800 -0.232 0.000 2.402 495 G HA2 -0.168 3.637 3.960 -0.259 0.000 0.216 495 G HA3 -0.168 3.637 3.960 -0.259 0.000 0.216 495 G C 1.703 176.492 174.900 -0.185 0.000 1.162 495 G CA 0.556 45.388 45.100 -0.447 0.000 0.777 495 G HN 0.526 nan 8.290 nan 0.000 0.539 496 G N 0.784 109.581 108.800 -0.004 0.000 2.440 496 G HA2 -0.228 3.577 3.960 -0.259 0.000 0.218 496 G HA3 -0.228 3.577 3.960 -0.259 0.000 0.218 496 G C 1.637 176.486 174.900 -0.086 0.000 1.154 496 G CA 0.875 45.995 45.100 0.034 0.000 0.767 496 G HN 0.422 nan 8.290 nan 0.000 0.552 497 N N 0.858 119.416 118.700 -0.236 0.000 2.463 497 N HA 0.066 4.651 4.740 -0.259 0.000 0.181 497 N C 2.240 177.635 175.510 -0.192 0.000 1.078 497 N CA 0.716 53.613 53.050 -0.254 0.000 0.902 497 N CB 0.119 38.322 38.487 -0.474 0.000 0.970 497 N HN 0.328 nan 8.380 nan 0.000 0.451 498 A N 0.944 123.650 122.820 -0.190 0.000 2.067 498 A HA -0.018 4.147 4.320 -0.259 0.000 0.217 498 A C 0.844 178.372 177.584 -0.093 0.000 1.156 498 A CA 0.407 52.353 52.037 -0.151 0.000 0.683 498 A CB -0.034 18.846 19.000 -0.199 0.000 0.808 498 A HN 0.241 nan 8.150 nan 0.000 0.455 499 E N 0.947 121.111 120.200 -0.060 0.000 2.373 499 E HA 0.264 4.459 4.350 -0.259 0.000 0.267 499 E C -2.448 174.137 176.600 -0.026 0.000 1.032 499 E CA -1.978 54.413 56.400 -0.014 0.000 0.889 499 E CB 0.162 29.884 29.700 0.038 0.000 0.984 499 E HN 0.198 nan 8.360 nan 0.000 0.425 500 P HA -0.053 nan 4.420 nan 0.000 0.269 500 P C -0.542 176.743 177.300 -0.024 0.000 1.209 500 P CA 0.378 63.466 63.100 -0.020 0.000 0.776 500 P CB 0.486 32.179 31.700 -0.012 0.000 0.876 501 M N 1.569 121.150 119.600 -0.031 0.000 2.245 501 M HA 0.125 4.449 4.480 -0.259 0.000 0.330 501 M C 0.637 176.917 176.300 -0.034 0.000 1.098 501 M CA -0.350 54.924 55.300 -0.043 0.000 1.172 501 M CB 0.222 32.794 32.600 -0.046 0.000 1.467 501 M HN 0.137 nan 8.290 nan 0.000 0.454 502 V N -0.888 119.002 119.914 -0.040 0.000 3.385 502 V HA 0.237 4.202 4.120 -0.259 0.000 0.301 502 V C 0.279 176.354 176.094 -0.030 0.000 1.082 502 V CA -0.903 61.382 62.300 -0.025 0.000 1.085 502 V CB 0.530 32.343 31.823 -0.016 0.000 1.152 502 V HN 0.892 nan 8.190 nan 0.000 0.465 503 E N 0.642 120.829 120.200 -0.022 0.000 2.299 503 E HA 0.190 4.385 4.350 -0.259 0.000 0.272 503 E C 0.365 176.941 176.600 -0.039 0.000 1.043 503 E CA -0.058 56.326 56.400 -0.027 0.000 0.895 503 E CB 0.102 29.790 29.700 -0.020 0.000 1.011 503 E HN 0.722 nan 8.360 nan 0.000 0.432 504 R N 1.555 122.025 120.500 -0.050 0.000 3.774 504 R HA -0.167 4.018 4.340 -0.259 0.000 0.320 504 R C -0.212 176.036 176.300 -0.088 0.000 1.175 504 R CA 0.912 56.972 56.100 -0.067 0.000 0.849 504 R CB -1.544 28.721 30.300 -0.058 0.000 1.365 504 R HN 0.673 nan 8.270 nan 0.000 0.502 505 G N -1.651 107.099 108.800 -0.083 0.000 3.108 505 G HA2 0.646 4.451 3.960 -0.259 0.000 0.268 505 G HA3 0.646 4.451 3.960 -0.259 0.000 0.268 505 G C -0.225 174.618 174.900 -0.096 0.000 1.361 505 G CA -0.673 44.364 45.100 -0.104 0.000 1.047 505 G HN 0.051 nan 8.290 nan 0.000 0.540 506 R N -0.593 119.844 120.500 -0.106 0.000 2.590 506 R HA 0.281 4.466 4.340 -0.259 0.000 0.410 506 R C -0.169 176.024 176.300 -0.179 0.000 1.010 506 R CA -0.030 56.035 56.100 -0.059 0.000 1.155 506 R CB 0.423 30.803 30.300 0.132 0.000 1.455 506 R HN 0.543 nan 8.270 nan 0.000 0.567 507 V N -3.916 115.856 119.914 -0.238 0.000 3.078 507 V HA 0.910 4.875 4.120 -0.259 0.000 0.311 507 V C 0.411 176.418 176.094 -0.144 0.000 1.138 507 V CA -1.091 61.046 62.300 -0.272 0.000 1.007 507 V CB 1.772 33.317 31.823 -0.464 0.000 1.045 507 V HN 0.053 nan 8.190 nan 0.000 0.432 508 G N 0.488 109.228 108.800 -0.100 0.000 2.535 508 G HA2 0.567 4.371 3.960 -0.259 0.000 0.282 508 G HA3 0.567 4.371 3.960 -0.259 0.000 0.282 508 G C -1.926 172.959 174.900 -0.025 0.000 1.350 508 G CA -0.988 44.086 45.100 -0.044 0.000 1.039 508 G HN 0.625 nan 8.290 nan 0.000 0.509 509 P HA -0.046 nan 4.420 nan 0.000 0.216 509 P C 2.125 179.451 177.300 0.043 0.000 1.153 509 P CA 0.217 63.344 63.100 0.045 0.000 0.844 509 P CB 0.117 31.854 31.700 0.062 0.000 0.787 510 L N -0.849 120.400 121.223 0.044 0.000 2.017 510 L HA -0.134 4.050 4.340 -0.259 0.000 0.208 510 L C 2.155 179.021 176.870 -0.006 0.000 1.073 510 L CA 1.890 56.757 54.840 0.046 0.000 0.745 510 L CB -1.365 40.743 42.059 0.081 0.000 0.894 510 L HN -0.127 nan 8.230 nan 0.000 0.432 511 L N -0.962 120.241 121.223 -0.033 0.000 2.109 511 L HA -0.080 4.105 4.340 -0.259 0.000 0.207 511 L C 2.663 179.461 176.870 -0.120 0.000 1.086 511 L CA 0.894 55.688 54.840 -0.075 0.000 0.760 511 L CB -0.896 41.111 42.059 -0.086 0.000 0.910 511 L HN 0.344 nan 8.230 nan 0.000 0.437 512 A N -0.566 122.183 122.820 -0.119 0.000 1.958 512 A HA -0.336 3.829 4.320 -0.259 0.000 0.221 512 A C 2.508 179.906 177.584 -0.309 0.000 1.178 512 A CA 2.201 54.161 52.037 -0.128 0.000 0.642 512 A CB -1.278 17.709 19.000 -0.021 0.000 0.816 512 A HN 0.628 nan 8.150 nan 0.000 0.453 513 c N -0.836 117.561 118.600 -0.338 0.000 2.500 513 c HA 0.128 4.543 4.570 -0.259 0.000 0.279 513 c C 2.588 176.291 174.090 -0.645 0.000 1.288 513 c CA 0.918 56.773 56.329 -0.789 0.000 1.710 513 c CB -1.474 40.886 42.510 -0.251 0.000 2.052 513 c HN 0.571 nan 8.230 nan 0.000 0.488 514 L N 0.705 121.803 121.223 -0.207 0.000 2.017 514 L HA -0.125 4.060 4.340 -0.259 0.000 0.208 514 L C 2.674 179.601 176.870 0.095 0.000 1.073 514 L CA 1.607 56.452 54.840 0.008 0.000 0.745 514 L CB -0.685 41.342 42.059 -0.054 0.000 0.894 514 L HN 0.388 nan 8.230 nan 0.000 0.432 515 L N -0.592 120.652 121.223 0.035 0.000 2.056 515 L HA -0.077 4.108 4.340 -0.259 0.000 0.207 515 L C 2.719 179.706 176.870 0.196 0.000 1.078 515 L CA 1.293 56.253 54.840 0.200 0.000 0.749 515 L CB -1.123 41.022 42.059 0.143 0.000 0.901 515 L HN 0.273 nan 8.230 nan 0.000 0.433 516 G N -0.305 108.452 108.800 -0.071 0.000 2.440 516 G HA2 -0.296 3.508 3.960 -0.259 0.000 0.218 516 G HA3 -0.296 3.508 3.960 -0.259 0.000 0.218 516 G C 1.769 176.703 174.900 0.057 0.000 1.154 516 G CA 0.769 45.840 45.100 -0.048 0.000 0.767 516 G HN 0.244 nan 8.290 nan 0.000 0.552 517 R N -0.265 120.131 120.500 -0.174 0.000 2.075 517 R HA -0.057 4.128 4.340 -0.259 0.000 0.232 517 R C 2.604 179.021 176.300 0.195 0.000 1.126 517 R CA 1.706 57.827 56.100 0.036 0.000 0.963 517 R CB -0.240 29.937 30.300 -0.204 0.000 0.858 517 R HN 0.418 nan 8.270 nan 0.000 0.435 518 Q N -0.184 119.772 119.800 0.259 0.000 2.020 518 Q HA -0.140 4.044 4.340 -0.259 0.000 0.202 518 Q C 1.663 177.612 176.000 -0.084 0.000 0.982 518 Q CA 1.997 57.824 55.803 0.041 0.000 0.838 518 Q CB -0.302 28.123 28.738 -0.521 0.000 0.899 518 Q HN 0.304 nan 8.270 nan 0.000 0.423 519 F N 0.909 120.900 119.950 0.067 0.000 2.171 519 F HA -0.186 4.185 4.527 -0.259 0.000 0.300 519 F C 2.513 178.507 175.800 0.324 0.000 1.090 519 F CA 1.628 59.734 58.000 0.177 0.000 1.293 519 F CB -0.584 38.413 39.000 -0.004 0.000 1.013 519 F HN 0.293 nan 8.300 nan 0.000 0.486 520 Q N 0.768 120.810 119.800 0.404 0.000 2.096 520 Q HA -0.247 3.937 4.340 -0.259 0.000 0.204 520 Q C 1.969 178.110 176.000 0.234 0.000 0.982 520 Q CA 1.918 57.921 55.803 0.334 0.000 0.850 520 Q CB -0.290 28.625 28.738 0.294 0.000 0.901 520 Q HN 0.531 nan 8.270 nan 0.000 0.422 521 Q N 0.202 120.124 119.800 0.203 0.000 2.079 521 Q HA -0.128 4.056 4.340 -0.259 0.000 0.200 521 Q C 2.293 178.389 176.000 0.160 0.000 0.974 521 Q CA 1.615 57.515 55.803 0.162 0.000 0.840 521 Q CB -0.344 28.494 28.738 0.167 0.000 0.898 521 Q HN 0.628 nan 8.270 nan 0.000 0.430 522 I N -1.723 118.944 120.570 0.160 0.000 2.830 522 I HA -0.125 3.890 4.170 -0.259 0.000 0.263 522 I C 2.398 178.653 176.117 0.230 0.000 1.230 522 I CA 1.025 62.448 61.300 0.204 0.000 1.480 522 I CB -0.182 37.921 38.000 0.172 0.000 1.095 522 I HN -0.013 nan 8.210 nan 0.000 0.455 523 R N 1.353 121.876 120.500 0.037 0.000 2.048 523 R HA -0.096 4.089 4.340 -0.259 0.000 0.224 523 R C 1.754 177.869 176.300 -0.309 0.000 1.163 523 R CA 1.689 57.432 56.100 -0.595 0.000 0.956 523 R CB -0.244 29.448 30.300 -1.014 0.000 0.849 523 R HN 0.271 nan 8.270 nan 0.000 0.435 524 D N -0.168 120.201 120.400 -0.052 0.000 2.221 524 D HA -0.096 4.388 4.640 -0.259 0.000 0.204 524 D C 1.307 177.741 176.300 0.223 0.000 0.982 524 D CA 1.480 55.546 54.000 0.110 0.000 0.857 524 D CB -0.290 40.557 40.800 0.078 0.000 0.934 524 D HN 0.531 nan 8.370 nan 0.000 0.475 525 G N -0.238 108.719 108.800 0.261 0.000 3.383 525 G HA2 -0.009 3.796 3.960 -0.259 0.000 0.251 525 G HA3 -0.009 3.796 3.960 -0.259 0.000 0.251 525 G C -0.237 175.025 174.900 0.603 0.000 1.203 525 G CA -0.282 45.056 45.100 0.396 0.000 0.852 525 G HN -0.025 nan 8.290 nan 0.000 0.531 526 D N -0.119 120.595 120.400 0.523 0.000 2.349 526 D HA 0.250 4.734 4.640 -0.259 0.000 0.232 526 D C 1.381 177.644 176.300 -0.061 0.000 1.071 526 D CA -0.733 53.475 54.000 0.346 0.000 0.832 526 D CB 1.387 42.483 40.800 0.494 0.000 1.086 526 D HN 0.059 nan 8.370 nan 0.000 0.504 527 R N 2.692 122.835 120.500 -0.595 0.000 2.148 527 R HA -0.012 4.173 4.340 -0.259 0.000 0.227 527 R C 0.587 176.335 176.300 -0.920 0.000 1.103 527 R CA 1.132 56.434 56.100 -1.329 0.000 0.983 527 R CB 0.020 29.541 30.300 -1.298 0.000 0.874 527 R HN 0.360 nan 8.270 nan 0.000 0.451 528 F N -0.444 119.356 119.950 -0.249 0.000 2.668 528 F HA 0.179 4.547 4.527 -0.264 0.000 0.297 528 F C 0.254 176.072 175.800 0.030 0.000 1.124 528 F CA -0.905 57.018 58.000 -0.127 0.000 1.353 528 F CB -0.082 38.823 39.000 -0.159 0.000 0.992 528 F HN 0.078 nan 8.300 nan 0.000 0.524 529 W N 3.331 124.640 121.300 0.015 0.000 2.295 529 W HA -0.131 4.392 4.660 -0.229 0.000 0.335 529 W C 1.383 177.935 176.519 0.056 0.000 1.351 529 W CA -0.527 56.835 57.345 0.028 0.000 1.273 529 W CB 0.453 29.834 29.460 -0.131 0.000 1.214 529 W HN 0.557 nan 8.180 nan 0.000 0.563 530 W N 4.698 125.655 121.300 -0.573 0.000 2.331 530 W HA -0.239 4.295 4.660 -0.210 0.000 0.291 530 W C 0.862 177.417 176.519 0.061 0.000 1.214 530 W CA 1.648 58.927 57.345 -0.111 0.000 1.228 530 W CB -0.765 28.575 29.460 -0.200 0.000 1.135 530 W HN 0.537 nan 8.180 nan 0.000 0.537 531 E N 1.129 120.544 120.200 -1.309 0.000 2.479 531 E HA -0.081 4.114 4.350 -0.259 0.000 0.193 531 E C 0.139 176.698 176.600 -0.069 0.000 1.049 531 E CA -0.299 55.502 56.400 -0.997 0.000 0.870 531 E CB -0.272 28.678 29.700 -1.250 0.000 0.944 531 E HN 0.013 nan 8.360 nan 0.000 0.492 532 N N 1.944 120.726 118.700 0.138 0.000 2.442 532 N HA 0.062 4.647 4.740 -0.259 0.000 0.265 532 N C -2.676 172.885 175.510 0.085 0.000 1.138 532 N CA -1.821 51.376 53.050 0.245 0.000 0.956 532 N CB 0.846 39.481 38.487 0.246 0.000 1.067 532 N HN -0.182 nan 8.380 nan 0.000 0.474 533 P HA 0.094 nan 4.420 nan 0.000 0.262 533 P C 0.719 178.017 177.300 -0.004 0.000 1.182 533 P CA 0.697 63.814 63.100 0.028 0.000 0.761 533 P CB 0.536 32.247 31.700 0.019 0.000 0.795 534 G N 1.236 110.028 108.800 -0.013 0.000 2.424 534 G HA2 -0.294 3.511 3.960 -0.259 0.000 0.207 534 G HA3 -0.294 3.511 3.960 -0.259 0.000 0.207 534 G C 1.032 175.884 174.900 -0.080 0.000 1.061 534 G CA 0.152 45.222 45.100 -0.050 0.000 0.657 534 G HN 0.363 nan 8.290 nan 0.000 0.508 535 V N 0.489 120.352 119.914 -0.085 0.000 2.261 535 V HA 0.238 4.203 4.120 -0.259 0.000 0.246 535 V C 1.367 177.274 176.094 -0.312 0.000 1.047 535 V CA 2.014 64.203 62.300 -0.184 0.000 1.015 535 V CB -0.451 31.299 31.823 -0.122 0.000 0.642 535 V HN 0.314 nan 8.190 nan 0.000 0.446 536 F N -0.644 119.332 119.950 0.044 0.000 2.561 536 F HA 0.497 4.913 4.527 -0.185 0.000 0.321 536 F C 0.778 176.550 175.800 -0.047 0.000 1.065 536 F CA -0.785 57.227 58.000 0.020 0.000 0.934 536 F CB 1.721 40.799 39.000 0.131 0.000 1.215 536 F HN -0.049 nan 8.300 nan 0.000 0.471 537 T N -2.256 112.345 114.554 0.079 0.000 2.810 537 T HA 0.199 4.394 4.350 -0.259 0.000 0.277 537 T C 1.060 175.765 174.700 0.009 0.000 0.973 537 T CA -0.439 61.660 62.100 -0.002 0.000 0.949 537 T CB 0.769 69.594 68.868 -0.072 0.000 1.075 537 T HN 0.749 nan 8.240 nan 0.000 0.537 538 E N 1.002 121.202 120.200 -0.001 0.000 2.045 538 E HA -0.309 3.886 4.350 -0.259 0.000 0.212 538 E C 1.865 178.473 176.600 0.012 0.000 1.039 538 E CA 1.468 57.875 56.400 0.012 0.000 0.860 538 E CB -0.402 29.302 29.700 0.006 0.000 0.776 538 E HN 0.639 nan 8.360 nan 0.000 0.467 539 K N 0.398 120.788 120.400 -0.015 0.000 2.365 539 K HA -0.066 4.099 4.320 -0.259 0.000 0.199 539 K C 2.312 178.889 176.600 -0.038 0.000 1.045 539 K CA 0.715 56.997 56.287 -0.009 0.000 0.962 539 K CB 0.006 32.502 32.500 -0.006 0.000 0.759 539 K HN 0.236 nan 8.250 nan 0.000 0.469 540 Q N 0.387 120.098 119.800 -0.148 0.000 2.079 540 Q HA -0.078 4.107 4.340 -0.259 0.000 0.200 540 Q C 1.858 177.849 176.000 -0.014 0.000 0.974 540 Q CA 1.229 56.836 55.803 -0.327 0.000 0.840 540 Q CB 0.140 28.551 28.738 -0.545 0.000 0.898 540 Q HN 0.223 nan 8.270 nan 0.000 0.430 541 R N 0.292 120.851 120.500 0.098 0.000 2.189 541 R HA -0.089 4.096 4.340 -0.259 0.000 0.218 541 R C 1.157 177.597 176.300 0.233 0.000 1.074 541 R CA 1.065 57.328 56.100 0.272 0.000 0.991 541 R CB 0.093 30.581 30.300 0.314 0.000 0.883 541 R HN 0.259 nan 8.270 nan 0.000 0.457 542 D N -0.254 120.231 120.400 0.142 0.000 2.162 542 D HA -0.044 4.441 4.640 -0.259 0.000 0.203 542 D C 1.724 178.085 176.300 0.102 0.000 0.967 542 D CA 1.139 55.210 54.000 0.118 0.000 0.840 542 D CB 0.072 40.924 40.800 0.086 0.000 0.972 542 D HN -0.008 nan 8.370 nan 0.000 0.482 543 S N 0.086 115.861 115.700 0.125 0.000 2.387 543 S HA -0.008 4.307 4.470 -0.259 0.000 0.226 543 S C 2.068 176.709 174.600 0.068 0.000 1.026 543 S CA 0.447 58.726 58.200 0.131 0.000 0.972 543 S CB -0.136 63.224 63.200 0.266 0.000 0.814 543 S HN 0.218 nan 8.310 nan 0.000 0.477 544 L N 1.177 122.432 121.223 0.052 0.000 2.156 544 L HA -0.016 4.169 4.340 -0.259 0.000 0.208 544 L C 2.571 179.332 176.870 -0.181 0.000 1.095 544 L CA 0.822 55.594 54.840 -0.114 0.000 0.770 544 L CB -0.433 41.474 42.059 -0.254 0.000 0.914 544 L HN 0.235 nan 8.230 nan 0.000 0.439 545 Q N 0.528 120.284 119.800 -0.072 0.000 2.561 545 Q HA -0.146 4.039 4.340 -0.259 0.000 0.217 545 Q C 1.595 177.573 176.000 -0.036 0.000 0.980 545 Q CA 1.049 56.825 55.803 -0.045 0.000 0.927 545 Q CB 0.141 28.943 28.738 0.106 0.000 0.980 545 Q HN 0.504 nan 8.270 nan 0.000 0.525 546 K N -0.336 120.041 120.400 -0.039 0.000 2.352 546 K HA 0.054 4.219 4.320 -0.259 0.000 0.194 546 K C 0.812 177.383 176.600 -0.048 0.000 1.038 546 K CA 0.014 56.285 56.287 -0.028 0.000 1.023 546 K CB 0.590 33.085 32.500 -0.009 0.000 0.840 546 K HN 0.048 nan 8.250 nan 0.000 0.519 547 V N 0.772 120.648 119.914 -0.063 0.000 3.061 547 V HA 0.094 4.059 4.120 -0.259 0.000 0.306 547 V C 0.027 176.088 176.094 -0.054 0.000 1.118 547 V CA -0.386 61.903 62.300 -0.018 0.000 1.231 547 V CB 0.959 32.827 31.823 0.076 0.000 0.956 547 V HN 0.255 nan 8.190 nan 0.000 0.499 548 S N 2.049 117.751 115.700 0.002 0.000 2.588 548 S HA 0.559 4.873 4.470 -0.259 0.000 0.269 548 S C -0.215 174.388 174.600 0.004 0.000 1.157 548 S CA -0.345 57.819 58.200 -0.059 0.000 0.824 548 S CB 1.262 64.413 63.200 -0.082 0.000 1.126 548 S HN 0.779 nan 8.310 nan 0.000 0.464 549 F N 1.686 121.522 119.950 -0.190 0.000 2.325 549 F HA 0.071 4.454 4.527 -0.240 0.000 0.299 549 F C 2.451 178.175 175.800 -0.127 0.000 1.090 549 F CA 1.673 59.582 58.000 -0.151 0.000 1.392 549 F CB -0.160 38.591 39.000 -0.415 0.000 1.053 549 F HN 0.647 nan 8.300 nan 0.000 0.521 550 S N -0.040 115.654 115.700 -0.009 0.000 2.382 550 S HA -0.218 4.097 4.470 -0.259 0.000 0.228 550 S C 1.971 176.524 174.600 -0.078 0.000 1.027 550 S CA 1.301 59.478 58.200 -0.039 0.000 0.991 550 S CB -0.280 62.865 63.200 -0.093 0.000 0.823 550 S HN 0.269 nan 8.310 nan 0.000 0.469 551 R N 1.201 121.645 120.500 -0.093 0.000 2.092 551 R HA 0.083 4.268 4.340 -0.259 0.000 0.231 551 R C 2.100 178.297 176.300 -0.172 0.000 1.119 551 R CA 0.827 56.864 56.100 -0.105 0.000 0.970 551 R CB -0.796 29.454 30.300 -0.082 0.000 0.864 551 R HN 0.364 nan 8.270 nan 0.000 0.440 552 L N 0.235 121.301 121.223 -0.261 0.000 2.043 552 L HA -0.129 4.056 4.340 -0.259 0.000 0.212 552 L C 1.905 178.557 176.870 -0.364 0.000 1.075 552 L CA 1.789 56.368 54.840 -0.435 0.000 0.752 552 L CB -0.283 41.334 42.059 -0.736 0.000 0.891 552 L HN 0.289 nan 8.230 nan 0.000 0.432 553 I N -1.735 118.654 120.570 -0.300 0.000 2.202 553 I HA -0.345 3.670 4.170 -0.259 0.000 0.242 553 I C 2.494 178.545 176.117 -0.110 0.000 1.091 553 I CA 1.287 62.494 61.300 -0.156 0.000 1.368 553 I CB -0.471 37.518 38.000 -0.017 0.000 1.058 553 I HN 0.362 nan 8.210 nan 0.000 0.410 554 c N 0.745 119.292 118.600 -0.088 0.000 2.413 554 c HA -0.185 4.230 4.570 -0.259 0.000 0.277 554 c C 2.274 176.315 174.090 -0.081 0.000 1.265 554 c CA 0.942 57.236 56.329 -0.058 0.000 1.752 554 c CB -1.023 41.459 42.510 -0.046 0.000 1.998 554 c HN 0.531 nan 8.230 nan 0.000 0.489 555 D N -0.005 120.320 120.400 -0.125 0.000 2.323 555 D HA -0.010 4.474 4.640 -0.259 0.000 0.209 555 D C 0.978 177.188 176.300 -0.149 0.000 0.973 555 D CA 0.816 54.738 54.000 -0.131 0.000 0.874 555 D CB -0.414 40.291 40.800 -0.158 0.000 0.930 555 D HN 0.561 nan 8.370 nan 0.000 0.521 556 N N 0.368 118.964 118.700 -0.174 0.000 2.351 556 N HA 0.046 4.631 4.740 -0.259 0.000 0.254 556 N C -0.056 175.332 175.510 -0.204 0.000 1.241 556 N CA 0.156 53.094 53.050 -0.188 0.000 0.883 556 N CB 1.708 40.072 38.487 -0.205 0.000 1.202 556 N HN 0.185 nan 8.380 nan 0.000 0.512 557 T N -3.291 111.136 114.554 -0.212 0.000 2.711 557 T HA 0.274 4.469 4.350 -0.259 0.000 0.302 557 T C -0.567 173.989 174.700 -0.241 0.000 1.373 557 T CA -0.488 61.461 62.100 -0.252 0.000 1.000 557 T CB 1.835 70.620 68.868 -0.139 0.000 1.483 557 T HN -0.028 nan 8.240 nan 0.000 0.499 558 H N 0.393 119.404 119.070 -0.097 0.000 2.503 558 H HA 0.437 4.839 4.556 -0.257 0.000 0.296 558 H C -0.038 175.244 175.328 -0.076 0.000 1.097 558 H CA -0.562 55.431 56.048 -0.092 0.000 1.055 558 H CB -0.203 29.479 29.762 -0.134 0.000 1.580 558 H HN 0.390 nan 8.280 nan 0.000 0.546 559 I N 1.462 122.053 120.570 0.035 0.000 2.532 559 I HA 0.076 4.091 4.170 -0.259 0.000 0.292 559 I C 1.433 177.596 176.117 0.078 0.000 1.014 559 I CA 0.108 61.432 61.300 0.040 0.000 1.340 559 I CB 1.411 39.435 38.000 0.040 0.000 1.422 559 I HN 0.111 nan 8.210 nan 0.000 0.528 560 T N 0.386 115.010 114.554 0.117 0.000 3.192 560 T HA 0.269 4.464 4.350 -0.259 0.000 0.295 560 T C 0.288 175.092 174.700 0.174 0.000 0.947 560 T CA -0.393 61.776 62.100 0.116 0.000 0.916 560 T CB 0.287 69.206 68.868 0.086 0.000 1.169 560 T HN 0.328 nan 8.240 nan 0.000 0.540 561 K N 2.604 123.172 120.400 0.279 0.000 2.535 561 K HA 0.678 4.842 4.320 -0.259 0.000 0.253 561 K C -0.663 176.276 176.600 0.564 0.000 0.953 561 K CA -0.516 56.011 56.287 0.400 0.000 0.863 561 K CB 2.311 35.094 32.500 0.472 0.000 1.111 561 K HN 0.354 nan 8.250 nan 0.000 0.431 562 V N 0.070 120.192 119.914 0.348 0.000 3.078 562 V HA 0.724 4.689 4.120 -0.259 0.000 0.311 562 V C -2.866 173.039 176.094 -0.315 0.000 1.138 562 V CA -2.725 59.631 62.300 0.092 0.000 1.007 562 V CB 2.295 34.143 31.823 0.043 0.000 1.045 562 V HN 0.336 nan 8.190 nan 0.000 0.432 563 P HA 0.448 nan 4.420 nan 0.000 0.276 563 P C 0.658 177.747 177.300 -0.352 0.000 1.261 563 P CA -0.431 62.306 63.100 -0.605 0.000 0.800 563 P CB 0.995 32.327 31.700 -0.613 0.000 1.066 564 L N -0.037 120.976 121.223 -0.351 0.000 2.209 564 L HA 0.018 4.203 4.340 -0.259 0.000 0.207 564 L C 0.682 177.209 176.870 -0.572 0.000 1.094 564 L CA 0.984 55.556 54.840 -0.448 0.000 0.790 564 L CB -0.271 41.463 42.059 -0.542 0.000 0.932 564 L HN 0.420 nan 8.230 nan 0.000 0.447 565 H N -0.430 118.546 119.070 -0.157 0.000 2.632 565 H HA 0.290 4.692 4.556 -0.257 0.000 0.258 565 H C 0.977 176.193 175.328 -0.187 0.000 1.278 565 H CA 0.012 55.980 56.048 -0.133 0.000 1.352 565 H CB 1.149 30.861 29.762 -0.082 0.000 1.418 565 H HN 0.073 nan 8.280 nan 0.000 0.513 566 A N 2.227 124.915 122.820 -0.219 0.000 2.032 566 A HA -0.198 3.967 4.320 -0.259 0.000 0.221 566 A C 1.336 178.727 177.584 -0.321 0.000 1.165 566 A CA 1.328 53.164 52.037 -0.334 0.000 0.645 566 A CB -0.541 18.186 19.000 -0.455 0.000 0.807 566 A HN 0.380 nan 8.150 nan 0.000 0.453 567 F N 0.205 120.150 119.950 -0.009 0.000 2.512 567 F HA 0.068 4.438 4.527 -0.262 0.000 0.296 567 F C 1.626 177.407 175.800 -0.032 0.000 1.110 567 F CA 0.524 58.535 58.000 0.018 0.000 1.446 567 F CB -0.392 38.652 39.000 0.073 0.000 1.092 567 F HN 0.463 nan 8.300 nan 0.000 0.554 568 Q N 0.807 120.665 119.800 0.096 0.000 2.318 568 Q HA 0.592 4.777 4.340 -0.259 0.000 0.222 568 Q C -0.088 175.924 176.000 0.020 0.000 1.003 568 Q CA -0.746 55.065 55.803 0.014 0.000 0.936 568 Q CB 0.842 29.566 28.738 -0.023 0.000 1.204 568 Q HN 0.095 nan 8.270 nan 0.000 0.524 569 A N 2.376 125.205 122.820 0.015 0.000 2.491 569 A HA 0.176 4.341 4.320 -0.259 0.000 0.261 569 A C -0.605 177.001 177.584 0.037 0.000 1.101 569 A CA -0.440 51.624 52.037 0.045 0.000 0.772 569 A CB -0.271 18.757 19.000 0.047 0.000 1.043 569 A HN 0.685 nan 8.150 nan 0.000 0.501 570 N N 2.834 121.571 118.700 0.062 0.000 2.399 570 N HA 0.251 4.835 4.740 -0.259 0.000 0.280 570 N C -1.403 174.269 175.510 0.271 0.000 1.008 570 N CA -0.539 52.544 53.050 0.055 0.000 0.894 570 N CB 1.684 40.064 38.487 -0.177 0.000 1.273 570 N HN 0.615 nan 8.380 nan 0.000 0.486 571 N N 1.644 120.497 118.700 0.256 0.000 2.419 571 N HA 0.129 4.714 4.740 -0.259 0.000 0.277 571 N C -0.723 174.992 175.510 0.341 0.000 1.006 571 N CA -0.286 52.934 53.050 0.284 0.000 0.923 571 N CB 1.362 39.956 38.487 0.178 0.000 1.140 571 N HN 0.491 nan 8.380 nan 0.000 0.488 572 Y N 4.134 124.422 120.300 -0.019 0.000 2.309 572 Y HA 0.283 4.677 4.550 -0.260 0.000 0.327 572 Y C -1.135 174.697 175.900 -0.113 0.000 1.172 572 Y CA -1.181 56.692 58.100 -0.379 0.000 1.280 572 Y CB 1.009 38.857 38.460 -1.019 0.000 1.234 572 Y HN 0.490 nan 8.280 nan 0.000 0.512 573 P HA 0.002 nan 4.420 nan 0.000 0.264 573 P C 0.840 178.003 177.300 -0.229 0.000 1.259 573 P CA 0.752 63.215 63.100 -1.060 0.000 0.841 573 P CB 0.229 31.182 31.700 -1.244 0.000 1.232 574 H N 1.996 120.978 119.070 -0.146 0.000 2.319 574 H HA -0.122 4.280 4.556 -0.257 0.000 0.297 574 H C 0.994 176.341 175.328 0.032 0.000 1.097 574 H CA 2.082 58.106 56.048 -0.041 0.000 1.285 574 H CB -0.525 29.223 29.762 -0.022 0.000 1.368 574 H HN -0.043 nan 8.280 nan 0.000 0.495 575 D N -0.615 119.750 120.400 -0.059 0.000 2.336 575 D HA 0.005 4.490 4.640 -0.259 0.000 0.229 575 D C -0.514 175.710 176.300 -0.126 0.000 1.061 575 D CA 0.211 54.106 54.000 -0.174 0.000 0.875 575 D CB -0.150 40.582 40.800 -0.113 0.000 0.904 575 D HN 0.186 nan 8.370 nan 0.000 0.525 576 F N 0.717 120.581 119.950 -0.144 0.000 2.436 576 F HA 0.263 4.636 4.527 -0.257 0.000 0.340 576 F C 0.664 176.423 175.800 -0.067 0.000 1.113 576 F CA -1.241 56.708 58.000 -0.085 0.000 1.022 576 F CB 1.488 40.477 39.000 -0.018 0.000 1.128 576 F HN -0.310 nan 8.300 nan 0.000 0.466 577 V N -0.880 119.087 119.914 0.088 0.000 3.204 577 V HA 0.576 4.541 4.120 -0.259 0.000 0.316 577 V C -0.612 175.538 176.094 0.094 0.000 1.160 577 V CA -0.899 61.433 62.300 0.054 0.000 1.044 577 V CB 1.887 33.700 31.823 -0.016 0.000 1.136 577 V HN 0.687 nan 8.190 nan 0.000 0.455 578 D N -0.529 119.910 120.400 0.064 0.000 2.225 578 D HA 0.219 4.703 4.640 -0.259 0.000 0.249 578 D C 0.896 177.221 176.300 0.042 0.000 1.052 578 D CA -0.196 53.846 54.000 0.071 0.000 0.909 578 D CB 2.070 42.903 40.800 0.056 0.000 1.186 578 D HN 0.734 nan 8.370 nan 0.000 0.431 579 c N 1.420 120.048 118.600 0.046 0.000 2.403 579 c HA -0.173 4.242 4.570 -0.259 0.000 0.282 579 c C 2.750 176.841 174.090 0.001 0.000 1.297 579 c CA 1.459 57.799 56.329 0.019 0.000 1.785 579 c CB -1.335 41.188 42.510 0.022 0.000 1.963 579 c HN 0.736 nan 8.230 nan 0.000 0.507 580 S N -0.769 114.935 115.700 0.007 0.000 2.442 580 S HA -0.163 4.152 4.470 -0.259 0.000 0.236 580 S C 1.467 176.062 174.600 -0.007 0.000 1.007 580 S CA 1.962 60.161 58.200 -0.001 0.000 0.965 580 S CB -0.714 62.489 63.200 0.004 0.000 0.773 580 S HN 0.618 nan 8.310 nan 0.000 0.504 581 T N 1.690 116.239 114.554 -0.009 0.000 3.067 581 T HA 0.213 4.408 4.350 -0.259 0.000 0.261 581 T C 0.407 175.088 174.700 -0.032 0.000 1.110 581 T CA 0.370 62.460 62.100 -0.018 0.000 1.113 581 T CB -0.172 68.686 68.868 -0.017 0.000 0.917 581 T HN 0.320 nan 8.240 nan 0.000 0.499 582 V N 2.711 122.602 119.914 -0.037 0.000 2.465 582 V HA 0.271 4.236 4.120 -0.259 0.000 0.279 582 V C 0.007 176.075 176.094 -0.044 0.000 1.045 582 V CA -1.475 60.794 62.300 -0.053 0.000 0.938 582 V CB 1.154 32.939 31.823 -0.063 0.000 0.986 582 V HN 0.221 nan 8.190 nan 0.000 0.467 583 D N 3.681 124.054 120.400 -0.045 0.000 2.493 583 D HA 0.147 4.632 4.640 -0.259 0.000 0.240 583 D C 0.157 176.433 176.300 -0.040 0.000 1.142 583 D CA 0.416 54.395 54.000 -0.035 0.000 0.872 583 D CB 1.032 41.815 40.800 -0.028 0.000 1.173 583 D HN 0.523 nan 8.370 nan 0.000 0.467 584 K N 0.678 121.057 120.400 -0.036 0.000 2.148 584 K HA 0.427 4.592 4.320 -0.259 0.000 0.239 584 K C -0.196 176.377 176.600 -0.044 0.000 1.018 584 K CA -0.931 55.328 56.287 -0.047 0.000 0.923 584 K CB 0.839 33.312 32.500 -0.044 0.000 1.117 584 K HN 0.182 nan 8.250 nan 0.000 0.477 585 L N 1.504 122.687 121.223 -0.067 0.000 2.257 585 L HA 0.213 4.397 4.340 -0.259 0.000 0.290 585 L C -0.921 175.914 176.870 -0.059 0.000 1.044 585 L CA -0.139 54.657 54.840 -0.073 0.000 0.810 585 L CB 0.737 42.717 42.059 -0.132 0.000 1.193 585 L HN 0.411 nan 8.230 nan 0.000 0.425 586 D N 4.333 124.735 120.400 0.004 0.000 2.374 586 D HA 0.139 4.623 4.640 -0.259 0.000 0.240 586 D C 0.884 177.257 176.300 0.123 0.000 1.229 586 D CA 0.193 54.223 54.000 0.050 0.000 0.895 586 D CB 0.558 41.404 40.800 0.077 0.000 1.046 586 D HN 0.662 nan 8.370 nan 0.000 0.498 587 L N 2.407 123.658 121.223 0.047 0.000 2.599 587 L HA -0.032 4.153 4.340 -0.259 0.000 0.230 587 L C 2.140 179.209 176.870 0.331 0.000 1.141 587 L CA -0.034 54.862 54.840 0.092 0.000 0.877 587 L CB -0.172 41.819 42.059 -0.113 0.000 1.009 587 L HN 0.312 nan 8.230 nan 0.000 0.447 588 S N 1.005 116.834 115.700 0.215 0.000 2.389 588 S HA -0.159 4.156 4.470 -0.259 0.000 0.231 588 S C -0.525 174.196 174.600 0.202 0.000 1.052 588 S CA 1.633 59.934 58.200 0.168 0.000 1.053 588 S CB -1.029 62.231 63.200 0.101 0.000 0.886 588 S HN 0.333 nan 8.310 nan 0.000 0.456 589 P HA -0.040 nan 4.420 nan 0.000 0.236 589 P C 0.436 177.671 177.300 -0.108 0.000 1.172 589 P CA 0.751 63.849 63.100 -0.004 0.000 0.759 589 P CB -0.101 31.493 31.700 -0.177 0.000 0.843 590 W N -1.409 119.951 121.300 0.100 0.000 3.316 590 W HA 0.353 4.962 4.660 -0.086 0.000 0.327 590 W C 1.279 177.823 176.519 0.042 0.000 1.232 590 W CA -0.163 57.278 57.345 0.160 0.000 1.805 590 W CB -0.211 29.363 29.460 0.191 0.000 1.090 590 W HN -0.037 nan 8.180 nan 0.000 0.654 591 A N 0.472 123.364 122.820 0.119 0.000 2.277 591 A HA -0.040 4.125 4.320 -0.259 0.000 0.208 591 A C 1.267 178.840 177.584 -0.018 0.000 1.202 591 A CA 0.671 52.709 52.037 0.002 0.000 0.762 591 A CB -0.557 18.458 19.000 0.025 0.000 0.770 591 A HN -0.029 nan 8.150 nan 0.000 0.487 592 S N 0.653 116.380 115.700 0.046 0.000 2.673 592 S HA 0.070 4.385 4.470 -0.259 0.000 0.308 592 S C 0.700 175.371 174.600 0.119 0.000 1.246 592 S CA 0.266 58.532 58.200 0.110 0.000 1.077 592 S CB 0.017 63.354 63.200 0.228 0.000 0.814 592 S HN 0.595 nan 8.310 nan 0.000 0.503 593 R N 1.950 122.487 120.500 0.062 0.000 2.674 593 R HA 0.404 4.589 4.340 -0.259 0.000 0.266 593 R C 0.689 176.994 176.300 0.008 0.000 1.016 593 R CA -0.587 55.515 56.100 0.003 0.000 1.062 593 R CB 0.973 31.270 30.300 -0.006 0.000 1.142 593 R HN 0.746 nan 8.270 nan 0.000 0.517 594 E N 0.245 120.426 120.200 -0.031 0.000 3.762 594 E HA 0.052 4.247 4.350 -0.259 0.000 0.198 594 E C -0.013 176.580 176.600 -0.012 0.000 1.298 594 E CA -0.539 55.852 56.400 -0.016 0.000 1.439 594 E CB -0.230 29.445 29.700 -0.042 0.000 2.030 594 E HN 0.461 nan 8.360 nan 0.000 0.547 595 N N 0.000 118.686 118.700 -0.023 0.000 1.763 595 N HA 0.000 4.585 4.740 -0.259 0.000 0.220 595 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 595 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 595 N HN 0.000 nan 8.380 nan 0.000 0.667